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 1xsv_1_B DATA FIRST_RESID 5 DATA SEQUENCE DLVKTLRXNY LFDFYQSLLT NKQRNYLELF YLEDYSLSEI ADTFNVSRQA DATA SEQUENCE VYDNIRRTGD LVEDYEKKLE LYQKFEQRRE IYDEXKQHLS NPEQIQRYIQ DATA SEQUENCE QLEDLE 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 0.000 176.413 176.300 0.188 0.000 2.045 5 D CA 0.000 54.095 54.000 0.158 0.000 0.868 5 D CB 0.000 40.910 40.800 0.184 0.000 0.688 6 L N 1.963 123.330 121.223 0.240 0.000 2.367 6 L HA 0.500 4.838 4.340 -0.004 0.000 0.275 6 L C -0.188 176.860 176.870 0.296 0.000 1.129 6 L CA -0.310 54.698 54.840 0.279 0.000 0.839 6 L CB 1.222 43.443 42.059 0.270 0.000 1.133 6 L HN 0.060 nan 8.230 nan 0.000 0.453 7 V N 3.329 123.436 119.914 0.322 0.000 2.760 7 V HA 0.252 4.369 4.120 -0.004 0.000 0.309 7 V C -0.280 176.002 176.094 0.314 0.000 1.077 7 V CA -0.985 61.464 62.300 0.248 0.000 0.910 7 V CB 2.199 34.124 31.823 0.170 0.000 1.008 7 V HN 0.624 nan 8.190 nan 0.000 0.424 8 K N 3.466 123.994 120.400 0.213 0.000 2.231 8 K HA 0.457 4.775 4.320 -0.004 0.000 0.275 8 K C 0.177 176.851 176.600 0.123 0.000 1.105 8 K CA -0.172 56.238 56.287 0.205 0.000 0.931 8 K CB 0.741 33.253 32.500 0.021 0.000 1.296 8 K HN 0.916 nan 8.250 nan 0.000 0.446 9 T N -1.066 113.554 114.554 0.110 0.000 2.940 9 T HA 0.211 4.558 4.350 -0.004 0.000 0.288 9 T C 0.914 175.636 174.700 0.037 0.000 1.045 9 T CA -1.017 61.126 62.100 0.071 0.000 1.018 9 T CB 1.137 70.054 68.868 0.082 0.000 1.151 9 T HN 0.276 nan 8.240 nan 0.000 0.529 10 L N 0.573 121.839 121.223 0.071 0.000 2.046 10 L HA 0.150 4.488 4.340 -0.004 0.000 0.208 10 L C 1.698 178.619 176.870 0.086 0.000 1.077 10 L CA 1.466 56.358 54.840 0.086 0.000 0.747 10 L CB -0.858 41.314 42.059 0.189 0.000 0.896 10 L HN 0.809 nan 8.230 nan 0.000 0.432 14 Y N 2.777 122.952 120.300 -0.208 0.000 2.200 14 Y HA 0.118 4.665 4.550 -0.004 0.000 0.290 14 Y C 2.533 178.336 175.900 -0.161 0.000 1.137 14 Y CA 1.163 59.087 58.100 -0.294 0.000 1.163 14 Y CB -0.025 38.077 38.460 -0.598 0.000 0.988 14 Y HN 0.007 nan 8.280 nan 0.000 0.518 15 L N -1.584 119.651 121.223 0.020 0.000 2.046 15 L HA -0.257 4.081 4.340 -0.004 0.000 0.208 15 L C 2.271 179.268 176.870 0.212 0.000 1.077 15 L CA 1.425 56.381 54.840 0.193 0.000 0.747 15 L CB -0.719 41.464 42.059 0.207 0.000 0.896 15 L HN 0.255 nan 8.230 nan 0.000 0.432 16 F N 1.498 121.446 119.950 -0.003 0.000 2.134 16 F HA -0.266 4.260 4.527 -0.003 0.000 0.299 16 F C 2.175 177.931 175.800 -0.073 0.000 1.097 16 F CA 1.997 59.996 58.000 -0.002 0.000 1.264 16 F CB -0.218 38.760 39.000 -0.037 0.000 1.001 16 F HN 0.095 nan 8.300 nan 0.000 0.479 17 D N -0.596 119.739 120.400 -0.107 0.000 2.149 17 D HA -0.219 4.419 4.640 -0.004 0.000 0.198 17 D C 2.082 178.086 176.300 -0.494 0.000 0.990 17 D CA 1.573 55.374 54.000 -0.330 0.000 0.839 17 D CB -0.272 40.286 40.800 -0.403 0.000 0.948 17 D HN 0.294 nan 8.370 nan 0.000 0.460 18 F N -1.120 118.581 119.950 -0.414 0.000 2.234 18 F HA -0.001 4.524 4.527 -0.004 0.000 0.296 18 F C 1.271 176.621 175.800 -0.750 0.000 1.089 18 F CA 0.818 58.423 58.000 -0.658 0.000 1.343 18 F CB -0.144 38.253 39.000 -1.004 0.000 1.040 18 F HN 0.062 nan 8.300 nan 0.000 0.498 19 Y N -0.070 120.207 120.300 -0.038 0.000 2.467 19 Y HA 0.087 4.634 4.550 -0.004 0.000 0.250 19 Y C 2.137 177.860 175.900 -0.294 0.000 1.155 19 Y CA -0.468 57.531 58.100 -0.169 0.000 1.249 19 Y CB -1.166 37.244 38.460 -0.084 0.000 1.146 19 Y HN 0.166 nan 8.280 nan 0.000 0.524 20 Q N 0.153 119.719 119.800 -0.391 0.000 2.152 20 Q HA -0.221 4.117 4.340 -0.004 0.000 0.206 20 Q C 1.978 177.812 176.000 -0.277 0.000 0.985 20 Q CA 2.110 57.560 55.803 -0.589 0.000 0.863 20 Q CB -0.738 27.293 28.738 -1.179 0.000 0.904 20 Q HN 0.429 nan 8.270 nan 0.000 0.422 21 S N 0.823 116.394 115.700 -0.215 0.000 2.474 21 S HA -0.030 4.438 4.470 -0.004 0.000 0.235 21 S C 1.847 176.387 174.600 -0.101 0.000 0.997 21 S CA 0.701 58.821 58.200 -0.132 0.000 0.949 21 S CB -0.378 62.754 63.200 -0.114 0.000 0.766 21 S HN 0.446 nan 8.310 nan 0.000 0.517 22 L N 0.429 121.571 121.223 -0.135 0.000 2.492 22 L HA 0.309 4.647 4.340 -0.004 0.000 0.223 22 L C 0.770 177.633 176.870 -0.012 0.000 1.132 22 L CA 0.106 54.859 54.840 -0.145 0.000 0.850 22 L CB -0.436 41.340 42.059 -0.472 0.000 0.966 22 L HN 0.285 nan 8.230 nan 0.000 0.454 23 L N -0.698 120.534 121.223 0.015 0.000 2.431 23 L HA 0.298 4.636 4.340 -0.004 0.000 0.260 23 L C 0.902 177.810 176.870 0.064 0.000 1.098 23 L CA -0.570 54.320 54.840 0.083 0.000 0.800 23 L CB 1.021 43.151 42.059 0.117 0.000 1.210 23 L HN 0.062 nan 8.230 nan 0.000 0.465 24 T N -3.284 111.318 114.554 0.079 0.000 2.816 24 T HA 0.147 4.495 4.350 -0.004 0.000 0.282 24 T C 0.888 175.631 174.700 0.072 0.000 0.993 24 T CA -0.687 61.449 62.100 0.061 0.000 0.994 24 T CB 0.772 69.673 68.868 0.055 0.000 1.025 24 T HN 0.438 nan 8.240 nan 0.000 0.529 25 N N 0.390 119.121 118.700 0.051 0.000 2.104 25 N HA -0.086 4.651 4.740 -0.004 0.000 0.190 25 N C 1.649 177.198 175.510 0.065 0.000 1.024 25 N CA 1.140 54.221 53.050 0.052 0.000 0.853 25 N CB -0.544 37.957 38.487 0.023 0.000 1.008 25 N HN 0.621 nan 8.380 nan 0.000 0.424 26 K N 1.361 121.792 120.400 0.052 0.000 2.057 26 K HA -0.021 4.297 4.320 -0.004 0.000 0.207 26 K C 1.934 178.654 176.600 0.200 0.000 1.049 26 K CA 1.225 57.550 56.287 0.063 0.000 0.931 26 K CB -0.175 32.352 32.500 0.045 0.000 0.714 26 K HN 0.262 nan 8.250 nan 0.000 0.440 27 Q N -0.420 119.493 119.800 0.188 0.000 2.084 27 Q HA -0.088 4.250 4.340 -0.004 0.000 0.202 27 Q C 2.226 178.403 176.000 0.295 0.000 0.978 27 Q CA 1.458 57.400 55.803 0.232 0.000 0.844 27 Q CB -0.084 28.754 28.738 0.167 0.000 0.898 27 Q HN 0.217 nan 8.270 nan 0.000 0.426 28 R N 0.337 120.999 120.500 0.270 0.000 2.081 28 R HA -0.125 4.213 4.340 -0.004 0.000 0.235 28 R C 1.990 178.462 176.300 0.286 0.000 1.131 28 R CA 1.390 57.718 56.100 0.379 0.000 0.960 28 R CB -0.239 30.234 30.300 0.289 0.000 0.856 28 R HN 0.209 nan 8.270 nan 0.000 0.436 29 N N 0.055 118.865 118.700 0.183 0.000 2.188 29 N HA -0.157 4.581 4.740 -0.004 0.000 0.184 29 N C 1.428 177.001 175.510 0.105 0.000 1.018 29 N CA 1.296 54.410 53.050 0.105 0.000 0.858 29 N CB -0.157 38.364 38.487 0.057 0.000 0.989 29 N HN 0.225 nan 8.380 nan 0.000 0.426 30 Y N 0.457 120.846 120.300 0.148 0.000 2.145 30 Y HA -0.082 4.465 4.550 -0.004 0.000 0.286 30 Y C 2.053 177.986 175.900 0.055 0.000 1.145 30 Y CA 1.153 59.334 58.100 0.134 0.000 1.148 30 Y CB -0.076 38.450 38.460 0.110 0.000 0.981 30 Y HN 0.080 nan 8.280 nan 0.000 0.507 31 L N -0.586 120.785 121.223 0.247 0.000 2.156 31 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 31 L C 2.064 178.836 176.870 -0.163 0.000 1.095 31 L CA 1.212 56.137 54.840 0.141 0.000 0.770 31 L CB -0.514 41.648 42.059 0.170 0.000 0.914 31 L HN 0.291 nan 8.230 nan 0.000 0.439 32 E N 0.469 120.522 120.200 -0.246 0.000 2.051 32 E HA -0.201 4.147 4.350 -0.004 0.000 0.192 32 E C 2.354 178.823 176.600 -0.218 0.000 0.991 32 E CA 1.085 57.312 56.400 -0.289 0.000 0.799 32 E CB -0.081 29.547 29.700 -0.121 0.000 0.748 32 E HN 0.418 nan 8.360 nan 0.000 0.449 33 L N -0.228 120.855 121.223 -0.233 0.000 2.027 33 L HA -0.149 4.189 4.340 -0.004 0.000 0.206 33 L C 2.372 179.107 176.870 -0.226 0.000 1.074 33 L CA 0.909 55.473 54.840 -0.461 0.000 0.745 33 L CB -0.314 41.339 42.059 -0.676 0.000 0.898 33 L HN 0.138 nan 8.230 nan 0.000 0.433 34 F N -0.462 119.334 119.950 -0.256 0.000 2.098 34 F HA -0.192 4.332 4.527 -0.005 0.000 0.294 34 F C 2.250 177.869 175.800 -0.300 0.000 1.107 34 F CA 1.476 59.307 58.000 -0.282 0.000 1.234 34 F CB -0.273 38.474 39.000 -0.420 0.000 1.002 34 F HN -0.096 nan 8.300 nan 0.000 0.472 35 Y N -0.901 119.358 120.300 -0.069 0.000 2.347 35 Y HA 0.029 4.577 4.550 -0.003 0.000 0.294 35 Y C 1.963 177.733 175.900 -0.216 0.000 1.117 35 Y CA 0.620 58.602 58.100 -0.195 0.000 1.184 35 Y CB -0.563 37.828 38.460 -0.115 0.000 1.047 35 Y HN -0.011 nan 8.280 nan 0.000 0.546 36 L N -0.517 120.651 121.223 -0.092 0.000 2.202 36 L HA 0.002 4.340 4.340 -0.004 0.000 0.205 36 L C 1.826 178.653 176.870 -0.072 0.000 1.083 36 L CA 1.444 56.217 54.840 -0.113 0.000 0.790 36 L CB -0.346 41.609 42.059 -0.173 0.000 0.942 36 L HN 0.089 nan 8.230 nan 0.000 0.452 37 E N -0.861 119.301 120.200 -0.064 0.000 2.474 37 E HA -0.061 4.287 4.350 -0.004 0.000 0.195 37 E C 0.026 176.681 176.600 0.093 0.000 1.039 37 E CA 0.279 56.699 56.400 0.035 0.000 0.881 37 E CB 0.080 29.817 29.700 0.062 0.000 0.970 37 E HN 0.286 nan 8.360 nan 0.000 0.486 38 D N 0.115 120.498 120.400 -0.028 0.000 2.772 38 D HA -0.225 4.412 4.640 -0.004 0.000 0.233 38 D C -1.009 175.286 176.300 -0.007 0.000 1.143 38 D CA 0.427 54.362 54.000 -0.107 0.000 0.700 38 D CB -1.484 39.256 40.800 -0.100 0.000 1.076 38 D HN 0.087 nan 8.370 nan 0.000 0.430 39 Y N 0.420 120.619 120.300 -0.168 0.000 2.326 39 Y HA 0.339 4.887 4.550 -0.005 0.000 0.333 39 Y C 1.557 177.428 175.900 -0.048 0.000 1.240 39 Y CA -0.312 57.733 58.100 -0.092 0.000 1.365 39 Y CB 0.800 39.224 38.460 -0.060 0.000 1.289 39 Y HN 0.124 nan 8.280 nan 0.000 0.548 40 S N 1.330 117.120 115.700 0.151 0.000 2.669 40 S HA 0.320 4.787 4.470 -0.004 0.000 0.270 40 S C 1.048 175.809 174.600 0.267 0.000 1.225 40 S CA -0.786 57.526 58.200 0.185 0.000 0.991 40 S CB 0.617 63.865 63.200 0.082 0.000 0.987 40 S HN 0.668 nan 8.310 nan 0.000 0.552 41 L N 0.786 122.168 121.223 0.266 0.000 2.079 41 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 41 L C 2.856 179.790 176.870 0.107 0.000 1.081 41 L CA 1.376 56.307 54.840 0.153 0.000 0.752 41 L CB -0.904 41.217 42.059 0.103 0.000 0.896 41 L HN 0.742 nan 8.230 nan 0.000 0.433 42 S N -0.470 115.281 115.700 0.085 0.000 2.368 42 S HA -0.175 4.292 4.470 -0.004 0.000 0.224 42 S C 1.843 176.464 174.600 0.035 0.000 1.029 42 S CA 1.211 59.441 58.200 0.049 0.000 0.988 42 S CB -0.121 63.095 63.200 0.028 0.000 0.838 42 S HN 0.453 nan 8.310 nan 0.000 0.462 43 E N 0.596 120.821 120.200 0.041 0.000 2.106 43 E HA -0.074 4.274 4.350 -0.004 0.000 0.192 43 E C 1.918 178.558 176.600 0.067 0.000 0.984 43 E CA 0.955 57.366 56.400 0.018 0.000 0.806 43 E CB -0.208 29.450 29.700 -0.071 0.000 0.750 43 E HN 0.496 nan 8.360 nan 0.000 0.458 44 I N 1.037 121.654 120.570 0.079 0.000 2.252 44 I HA -0.218 3.950 4.170 -0.004 0.000 0.245 44 I C 2.573 178.582 176.117 -0.180 0.000 1.102 44 I CA 0.777 61.981 61.300 -0.159 0.000 1.385 44 I CB -0.323 37.611 38.000 -0.108 0.000 1.064 44 I HN 0.063 nan 8.210 nan 0.000 0.414 45 A N 0.734 123.557 122.820 0.006 0.000 1.908 45 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 45 A C 1.943 179.551 177.584 0.040 0.000 1.181 45 A CA 2.128 54.206 52.037 0.068 0.000 0.627 45 A CB -0.580 18.467 19.000 0.079 0.000 0.818 45 A HN 0.369 nan 8.150 nan 0.000 0.445 46 D N -0.762 119.642 120.400 0.005 0.000 2.178 46 D HA -0.072 4.565 4.640 -0.004 0.000 0.202 46 D C 1.939 178.236 176.300 -0.006 0.000 0.974 46 D CA 1.707 55.710 54.000 0.006 0.000 0.841 46 D CB -0.592 40.205 40.800 -0.006 0.000 0.953 46 D HN 0.406 nan 8.370 nan 0.000 0.478 47 T N 0.460 114.964 114.554 -0.082 0.000 2.777 47 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 47 T C 1.347 176.059 174.700 0.020 0.000 1.040 47 T CA 0.719 62.748 62.100 -0.119 0.000 1.141 47 T CB -0.138 68.527 68.868 -0.339 0.000 0.868 47 T HN 0.074 nan 8.240 nan 0.000 0.444 48 F N 0.948 120.893 119.950 -0.007 0.000 2.776 48 F HA 0.367 4.891 4.527 -0.004 0.000 0.300 48 F C 1.181 176.986 175.800 0.007 0.000 1.116 48 F CA -1.221 56.765 58.000 -0.024 0.000 1.375 48 F CB -1.273 37.693 39.000 -0.058 0.000 1.109 48 F HN 0.080 nan 8.300 nan 0.000 0.585 49 N N 0.761 119.570 118.700 0.181 0.000 2.714 49 N HA -0.174 4.564 4.740 -0.004 0.000 0.253 49 N C -0.779 174.805 175.510 0.123 0.000 1.024 49 N CA 0.785 53.904 53.050 0.117 0.000 0.726 49 N CB -0.960 37.581 38.487 0.088 0.000 0.908 49 N HN 0.166 nan 8.380 nan 0.000 0.542 50 V N -2.929 117.076 119.914 0.152 0.000 3.155 50 V HA 0.858 4.975 4.120 -0.004 0.000 0.313 50 V C 0.707 176.872 176.094 0.118 0.000 1.162 50 V CA -0.414 61.971 62.300 0.141 0.000 1.048 50 V CB 1.552 33.493 31.823 0.197 0.000 1.092 50 V HN 0.429 nan 8.190 nan 0.000 0.447 51 S N 0.637 116.396 115.700 0.098 0.000 2.593 51 S HA 0.357 4.825 4.470 -0.004 0.000 0.269 51 S C 0.880 175.535 174.600 0.091 0.000 1.334 51 S CA -0.138 58.108 58.200 0.077 0.000 1.015 51 S CB 0.764 63.998 63.200 0.057 0.000 0.912 51 S HN 0.789 nan 8.310 nan 0.000 0.541 52 R N 0.450 120.992 120.500 0.070 0.000 2.105 52 R HA -0.144 4.193 4.340 -0.004 0.000 0.239 52 R C 2.428 178.780 176.300 0.086 0.000 1.135 52 R CA 1.670 57.814 56.100 0.073 0.000 0.967 52 R CB -0.473 29.852 30.300 0.041 0.000 0.861 52 R HN 0.778 nan 8.270 nan 0.000 0.442 53 Q N 0.753 120.592 119.800 0.066 0.000 2.084 53 Q HA -0.116 4.221 4.340 -0.004 0.000 0.202 53 Q C 1.923 177.987 176.000 0.107 0.000 0.978 53 Q CA 2.070 57.922 55.803 0.081 0.000 0.844 53 Q CB -0.256 28.509 28.738 0.045 0.000 0.898 53 Q HN 0.343 nan 8.270 nan 0.000 0.426 54 A N -0.693 122.176 122.820 0.082 0.000 1.902 54 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 54 A C 2.285 179.891 177.584 0.036 0.000 1.181 54 A CA 1.674 53.749 52.037 0.063 0.000 0.623 54 A CB -0.866 18.188 19.000 0.090 0.000 0.818 54 A HN 0.274 nan 8.150 nan 0.000 0.443 55 V N -1.372 118.611 119.914 0.114 0.000 2.295 55 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 55 V C 2.352 178.400 176.094 -0.077 0.000 1.049 55 V CA 2.130 64.507 62.300 0.128 0.000 1.024 55 V CB -1.031 30.925 31.823 0.223 0.000 0.648 55 V HN 0.723 nan 8.190 nan 0.000 0.447 56 Y N 1.564 121.791 120.300 -0.122 0.000 2.128 56 Y HA -0.269 4.282 4.550 0.003 0.000 0.284 56 Y C 2.394 178.187 175.900 -0.178 0.000 1.154 56 Y CA 2.176 60.173 58.100 -0.172 0.000 1.149 56 Y CB -0.425 37.971 38.460 -0.107 0.000 0.976 56 Y HN 0.325 nan 8.280 nan 0.000 0.505 57 D N -0.196 120.103 120.400 -0.168 0.000 2.144 57 D HA -0.190 4.448 4.640 -0.004 0.000 0.199 57 D C 1.801 177.897 176.300 -0.340 0.000 0.984 57 D CA 1.111 54.956 54.000 -0.259 0.000 0.834 57 D CB -0.376 40.381 40.800 -0.071 0.000 0.955 57 D HN 0.469 nan 8.370 nan 0.000 0.465 58 N N 0.596 119.054 118.700 -0.404 0.000 2.106 58 N HA -0.062 4.675 4.740 -0.004 0.000 0.188 58 N C 2.106 177.307 175.510 -0.514 0.000 1.029 58 N CA 0.537 53.247 53.050 -0.566 0.000 0.848 58 N CB -0.028 37.762 38.487 -1.162 0.000 1.007 58 N HN 0.248 nan 8.380 nan 0.000 0.423 59 I N 0.904 121.161 120.570 -0.522 0.000 2.286 59 I HA -0.184 3.983 4.170 -0.004 0.000 0.245 59 I C 2.680 178.624 176.117 -0.289 0.000 1.104 59 I CA 0.624 61.707 61.300 -0.362 0.000 1.397 59 I CB -0.155 37.538 38.000 -0.512 0.000 1.072 59 I HN 0.088 nan 8.210 nan 0.000 0.417 60 R N 1.244 121.469 120.500 -0.458 0.000 2.073 60 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 60 R C 2.483 178.658 176.300 -0.209 0.000 1.134 60 R CA 1.543 57.412 56.100 -0.385 0.000 0.952 60 R CB -0.132 29.781 30.300 -0.646 0.000 0.850 60 R HN 0.242 nan 8.270 nan 0.000 0.433 61 R N -0.615 119.757 120.500 -0.214 0.000 2.081 61 R HA -0.076 4.262 4.340 -0.004 0.000 0.235 61 R C 2.246 178.497 176.300 -0.082 0.000 1.131 61 R CA 2.036 58.056 56.100 -0.134 0.000 0.960 61 R CB -0.352 29.868 30.300 -0.134 0.000 0.856 61 R HN 0.322 nan 8.270 nan 0.000 0.436 62 T N -0.300 114.213 114.554 -0.068 0.000 2.821 62 T HA -0.072 4.275 4.350 -0.004 0.000 0.267 62 T C 1.876 176.616 174.700 0.067 0.000 1.046 62 T CA 1.335 63.446 62.100 0.020 0.000 1.139 62 T CB -0.369 68.533 68.868 0.057 0.000 0.871 62 T HN 0.499 nan 8.240 nan 0.000 0.454 63 G N 1.634 110.471 108.800 0.062 0.000 2.422 63 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 63 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 63 G C 1.292 176.213 174.900 0.034 0.000 1.146 63 G CA 0.777 45.929 45.100 0.088 0.000 0.769 63 G HN 0.373 nan 8.290 nan 0.000 0.547 64 D N 0.042 120.435 120.400 -0.011 0.000 2.178 64 D HA -0.075 4.563 4.640 -0.004 0.000 0.202 64 D C 2.375 178.634 176.300 -0.068 0.000 0.974 64 D CA 0.436 54.414 54.000 -0.036 0.000 0.841 64 D CB -0.178 40.590 40.800 -0.055 0.000 0.953 64 D HN 0.269 nan 8.370 nan 0.000 0.478 65 L N 0.592 121.773 121.223 -0.069 0.000 2.056 65 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 65 L C 2.141 178.934 176.870 -0.127 0.000 1.078 65 L CA 1.305 56.055 54.840 -0.149 0.000 0.749 65 L CB -0.460 41.550 42.059 -0.080 0.000 0.901 65 L HN -0.150 nan 8.230 nan 0.000 0.433 66 V N -0.150 119.798 119.914 0.057 0.000 2.427 66 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 66 V C 2.635 178.743 176.094 0.023 0.000 1.051 66 V CA 1.655 64.046 62.300 0.151 0.000 1.048 66 V CB -0.667 31.298 31.823 0.236 0.000 0.666 66 V HN 0.462 nan 8.190 nan 0.000 0.456 67 E N -0.050 120.151 120.200 0.003 0.000 2.150 67 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 67 E C 1.951 178.504 176.600 -0.077 0.000 0.985 67 E CA 1.507 57.904 56.400 -0.006 0.000 0.814 67 E CB -0.231 29.472 29.700 0.006 0.000 0.752 67 E HN 0.734 nan 8.360 nan 0.000 0.466 68 D N -0.430 119.878 120.400 -0.154 0.000 2.117 68 D HA -0.180 4.458 4.640 -0.004 0.000 0.197 68 D C 1.667 177.806 176.300 -0.269 0.000 0.987 68 D CA 0.934 54.801 54.000 -0.221 0.000 0.829 68 D CB -0.051 40.563 40.800 -0.311 0.000 0.961 68 D HN 0.088 nan 8.370 nan 0.000 0.460 69 Y N 0.374 120.482 120.300 -0.319 0.000 2.224 69 Y HA -0.055 4.493 4.550 -0.004 0.000 0.289 69 Y C 2.304 177.838 175.900 -0.609 0.000 1.146 69 Y CA 1.371 59.143 58.100 -0.548 0.000 1.182 69 Y CB -0.658 37.234 38.460 -0.947 0.000 0.983 69 Y HN 0.067 nan 8.280 nan 0.000 0.524 70 E N 0.845 120.838 120.200 -0.345 0.000 2.106 70 E HA -0.190 4.157 4.350 -0.004 0.000 0.192 70 E C 2.106 178.714 176.600 0.014 0.000 0.984 70 E CA 1.485 57.868 56.400 -0.028 0.000 0.806 70 E CB -0.196 29.607 29.700 0.172 0.000 0.750 70 E HN 0.331 nan 8.360 nan 0.000 0.458 71 K N 0.063 120.448 120.400 -0.025 0.000 2.097 71 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 71 K C 1.862 178.454 176.600 -0.013 0.000 1.049 71 K CA 1.400 57.679 56.287 -0.013 0.000 0.933 71 K CB 0.048 32.530 32.500 -0.030 0.000 0.717 71 K HN 0.026 nan 8.250 nan 0.000 0.442 72 K N -0.021 120.363 120.400 -0.026 0.000 2.098 72 K HA 0.005 4.322 4.320 -0.004 0.000 0.203 72 K C 1.943 178.559 176.600 0.026 0.000 1.051 72 K CA 0.929 57.214 56.287 -0.003 0.000 0.957 72 K CB 0.154 32.652 32.500 -0.002 0.000 0.738 72 K HN 0.123 nan 8.250 nan 0.000 0.447 73 L N 0.352 121.603 121.223 0.047 0.000 2.463 73 L HA 0.093 4.431 4.340 -0.004 0.000 0.219 73 L C 0.011 176.930 176.870 0.082 0.000 1.088 73 L CA 0.155 55.048 54.840 0.088 0.000 0.849 73 L CB -0.037 42.124 42.059 0.169 0.000 1.012 73 L HN 0.176 nan 8.230 nan 0.000 0.468 74 E N -0.041 120.211 120.200 0.086 0.000 2.586 74 E HA -0.255 4.093 4.350 -0.004 0.000 0.259 74 E C 1.135 177.725 176.600 -0.016 0.000 1.107 74 E CA 0.120 56.548 56.400 0.046 0.000 0.754 74 E CB -1.714 27.992 29.700 0.010 0.000 1.335 74 E HN 0.496 nan 8.360 nan 0.000 0.411 75 L N -0.785 120.416 121.223 -0.037 0.000 2.093 75 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 75 L C 2.349 178.828 176.870 -0.651 0.000 1.085 75 L CA 1.673 56.281 54.840 -0.387 0.000 0.755 75 L CB -0.484 41.196 42.059 -0.632 0.000 0.904 75 L HN 0.289 nan 8.230 nan 0.000 0.435 76 Y N 1.577 121.483 120.300 -0.657 0.000 2.220 76 Y HA -0.279 4.269 4.550 -0.004 0.000 0.291 76 Y C 2.801 178.631 175.900 -0.117 0.000 1.129 76 Y CA 1.728 59.570 58.100 -0.431 0.000 1.161 76 Y CB -0.498 37.892 38.460 -0.115 0.000 0.997 76 Y HN 0.336 nan 8.280 nan 0.000 0.522 77 Q N 0.088 119.797 119.800 -0.151 0.000 2.124 77 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 77 Q C 1.899 177.787 176.000 -0.186 0.000 0.977 77 Q CA 2.037 57.711 55.803 -0.215 0.000 0.850 77 Q CB -0.369 28.308 28.738 -0.101 0.000 0.901 77 Q HN 0.365 nan 8.270 nan 0.000 0.429 78 K N -0.039 120.284 120.400 -0.129 0.000 2.062 78 K HA -0.091 4.226 4.320 -0.004 0.000 0.205 78 K C 1.871 178.416 176.600 -0.092 0.000 1.051 78 K CA 1.346 57.572 56.287 -0.102 0.000 0.941 78 K CB -0.263 32.199 32.500 -0.063 0.000 0.719 78 K HN 0.235 nan 8.250 nan 0.000 0.440 79 F N 2.724 122.545 119.950 -0.214 0.000 2.134 79 F HA -0.182 4.342 4.527 -0.004 0.000 0.299 79 F C 1.867 177.542 175.800 -0.208 0.000 1.097 79 F CA 1.527 59.455 58.000 -0.120 0.000 1.264 79 F CB -0.005 39.031 39.000 0.060 0.000 1.001 79 F HN 0.018 nan 8.300 nan 0.000 0.479 80 E N -0.171 119.825 120.200 -0.341 0.000 2.051 80 E HA -0.299 4.049 4.350 -0.004 0.000 0.192 80 E C 2.214 178.559 176.600 -0.424 0.000 0.991 80 E CA 1.440 57.546 56.400 -0.490 0.000 0.799 80 E CB -0.376 29.027 29.700 -0.494 0.000 0.748 80 E HN 0.601 nan 8.360 nan 0.000 0.449 81 Q N 0.764 120.368 119.800 -0.328 0.000 2.119 81 Q HA -0.141 4.197 4.340 -0.004 0.000 0.201 81 Q C 2.114 177.892 176.000 -0.370 0.000 0.972 81 Q CA 1.010 56.646 55.803 -0.279 0.000 0.847 81 Q CB 0.149 28.772 28.738 -0.193 0.000 0.903 81 Q HN 0.132 nan 8.270 nan 0.000 0.433 82 R N -0.136 120.089 120.500 -0.458 0.000 2.092 82 R HA -0.110 4.227 4.340 -0.004 0.000 0.231 82 R C 2.448 178.115 176.300 -1.055 0.000 1.119 82 R CA 1.275 56.935 56.100 -0.733 0.000 0.970 82 R CB -0.304 29.612 30.300 -0.640 0.000 0.864 82 R HN 0.208 nan 8.270 nan 0.000 0.440 83 R N 1.052 121.081 120.500 -0.785 0.000 2.081 83 R HA -0.192 4.146 4.340 -0.004 0.000 0.235 83 R C 2.063 178.133 176.300 -0.383 0.000 1.131 83 R CA 1.779 57.535 56.100 -0.574 0.000 0.960 83 R CB -0.042 29.865 30.300 -0.655 0.000 0.856 83 R HN 0.029 nan 8.270 nan 0.000 0.436 84 E N 0.798 120.783 120.200 -0.358 0.000 2.077 84 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 84 E C 1.823 178.277 176.600 -0.244 0.000 0.989 84 E CA 1.581 57.839 56.400 -0.237 0.000 0.800 84 E CB -0.227 29.358 29.700 -0.192 0.000 0.746 84 E HN 0.462 nan 8.360 nan 0.000 0.452 85 I N -0.126 120.250 120.570 -0.324 0.000 2.226 85 I HA -0.280 3.887 4.170 -0.004 0.000 0.245 85 I C 1.827 177.777 176.117 -0.278 0.000 1.100 85 I CA 1.013 62.120 61.300 -0.321 0.000 1.374 85 I CB -0.382 37.455 38.000 -0.272 0.000 1.057 85 I HN 0.160 nan 8.210 nan 0.000 0.413 86 Y N 0.951 121.128 120.300 -0.205 0.000 2.165 86 Y HA -0.262 4.286 4.550 -0.004 0.000 0.286 86 Y C 2.412 178.199 175.900 -0.188 0.000 1.155 86 Y CA 0.720 58.713 58.100 -0.177 0.000 1.164 86 Y CB -1.169 37.215 38.460 -0.128 0.000 0.978 86 Y HN 0.242 nan 8.280 nan 0.000 0.513 87 D N 0.274 120.656 120.400 -0.030 0.000 2.117 87 D HA -0.101 4.537 4.640 -0.004 0.000 0.197 87 D C 0.748 176.973 176.300 -0.124 0.000 0.987 87 D CA 0.866 54.827 54.000 -0.065 0.000 0.829 87 D CB -0.225 40.535 40.800 -0.066 0.000 0.961 87 D HN 0.464 nan 8.370 nan 0.000 0.460 91 Q N -0.012 119.691 119.800 -0.163 0.000 2.281 91 Q HA 0.181 4.518 4.340 -0.004 0.000 0.215 91 Q C 0.228 175.903 176.000 -0.543 0.000 0.867 91 Q CA 0.655 56.262 55.803 -0.327 0.000 0.940 91 Q CB 0.684 29.183 28.738 -0.397 0.000 1.111 91 Q HN 0.317 nan 8.270 nan 0.000 0.513 92 H N -0.168 118.938 119.070 0.059 0.000 2.637 92 H HA 0.256 4.810 4.556 -0.004 0.000 0.245 92 H C 1.294 176.671 175.328 0.081 0.000 1.190 92 H CA -0.163 55.943 56.048 0.096 0.000 0.934 92 H CB 0.368 30.249 29.762 0.198 0.000 1.950 92 H HN 0.050 nan 8.280 nan 0.000 0.614 93 L N -0.032 121.251 121.223 0.100 0.000 2.187 93 L HA -0.116 4.222 4.340 -0.004 0.000 0.213 93 L C 1.380 178.294 176.870 0.074 0.000 1.100 93 L CA 1.229 56.114 54.840 0.074 0.000 0.765 93 L CB -0.118 41.958 42.059 0.028 0.000 0.904 93 L HN 0.044 nan 8.230 nan 0.000 0.437 94 S N -0.775 114.973 115.700 0.080 0.000 2.614 94 S HA 0.091 4.558 4.470 -0.004 0.000 0.230 94 S C 0.426 175.071 174.600 0.074 0.000 0.952 94 S CA -0.169 58.070 58.200 0.065 0.000 0.949 94 S CB -0.299 62.931 63.200 0.050 0.000 0.786 94 S HN 0.290 nan 8.310 nan 0.000 0.478 95 N N 1.748 120.508 118.700 0.100 0.000 2.573 95 N HA 0.306 5.043 4.740 -0.004 0.000 0.262 95 N C -2.611 172.932 175.510 0.055 0.000 1.029 95 N CA -1.990 51.104 53.050 0.072 0.000 0.882 95 N CB 1.752 40.289 38.487 0.082 0.000 1.204 95 N HN -0.143 nan 8.380 nan 0.000 0.519 96 P HA -0.091 nan 4.420 nan 0.000 0.216 96 P C 0.564 177.866 177.300 0.004 0.000 1.150 96 P CA 1.277 64.392 63.100 0.024 0.000 0.843 96 P CB 0.625 32.334 31.700 0.015 0.000 0.787 97 E N -0.876 119.312 120.200 -0.020 0.000 2.106 97 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 97 E C 2.206 178.743 176.600 -0.104 0.000 0.984 97 E CA 1.018 57.384 56.400 -0.056 0.000 0.806 97 E CB -0.746 28.915 29.700 -0.065 0.000 0.750 97 E HN 0.290 nan 8.360 nan 0.000 0.458 98 Q N -0.092 119.641 119.800 -0.113 0.000 2.046 98 Q HA -0.092 4.246 4.340 -0.004 0.000 0.200 98 Q C 2.182 178.127 176.000 -0.091 0.000 0.975 98 Q CA 0.862 56.531 55.803 -0.224 0.000 0.836 98 Q CB -0.176 28.472 28.738 -0.151 0.000 0.896 98 Q HN 0.312 nan 8.270 nan 0.000 0.428 99 I N 1.114 121.751 120.570 0.112 0.000 2.208 99 I HA -0.279 3.888 4.170 -0.004 0.000 0.245 99 I C 2.495 178.680 176.117 0.113 0.000 1.097 99 I CA 1.370 62.792 61.300 0.203 0.000 1.363 99 I CB -1.132 36.953 38.000 0.143 0.000 1.051 99 I HN 0.363 nan 8.210 nan 0.000 0.413 100 Q N 1.270 121.088 119.800 0.030 0.000 2.084 100 Q HA -0.249 4.089 4.340 -0.004 0.000 0.202 100 Q C 2.290 178.279 176.000 -0.018 0.000 0.978 100 Q CA 2.242 58.050 55.803 0.008 0.000 0.844 100 Q CB -0.001 28.729 28.738 -0.014 0.000 0.898 100 Q HN 0.577 nan 8.270 nan 0.000 0.426 101 R N -1.373 119.066 120.500 -0.102 0.000 2.115 101 R HA -0.108 4.230 4.340 -0.004 0.000 0.226 101 R C 1.569 177.806 176.300 -0.105 0.000 1.100 101 R CA 1.517 57.528 56.100 -0.149 0.000 0.980 101 R CB -0.828 29.319 30.300 -0.256 0.000 0.875 101 R HN 0.233 nan 8.270 nan 0.000 0.445 102 Y N 1.050 121.350 120.300 -0.000 0.000 2.263 102 Y HA 0.085 4.633 4.550 -0.004 0.000 0.292 102 Y C 2.053 177.963 175.900 0.016 0.000 1.130 102 Y CA 0.444 58.550 58.100 0.008 0.000 1.179 102 Y CB -0.220 38.259 38.460 0.033 0.000 0.998 102 Y HN -0.037 nan 8.280 nan 0.000 0.532 103 I N -0.249 120.427 120.570 0.176 0.000 2.286 103 I HA -0.349 3.818 4.170 -0.004 0.000 0.248 103 I C 2.559 178.719 176.117 0.072 0.000 1.115 103 I CA 1.550 62.919 61.300 0.114 0.000 1.392 103 I CB -0.403 37.648 38.000 0.084 0.000 1.065 103 I HN 0.267 nan 8.210 nan 0.000 0.418 104 Q N 0.776 120.603 119.800 0.046 0.000 2.084 104 Q HA -0.298 4.040 4.340 -0.004 0.000 0.202 104 Q C 2.283 178.296 176.000 0.023 0.000 0.978 104 Q CA 1.767 57.582 55.803 0.021 0.000 0.844 104 Q CB -0.069 28.667 28.738 -0.004 0.000 0.898 104 Q HN 0.507 nan 8.270 nan 0.000 0.426 105 Q N -0.050 119.772 119.800 0.038 0.000 2.119 105 Q HA -0.149 4.189 4.340 -0.004 0.000 0.201 105 Q C 2.124 178.135 176.000 0.019 0.000 0.972 105 Q CA 1.043 56.865 55.803 0.031 0.000 0.847 105 Q CB -0.005 28.770 28.738 0.063 0.000 0.903 105 Q HN 0.462 nan 8.270 nan 0.000 0.433 106 L N 0.355 121.599 121.223 0.036 0.000 2.083 106 L HA -0.198 4.139 4.340 -0.004 0.000 0.209 106 L C 2.182 179.063 176.870 0.020 0.000 1.083 106 L CA 1.397 56.248 54.840 0.019 0.000 0.752 106 L CB -0.270 41.828 42.059 0.065 0.000 0.899 106 L HN 0.270 nan 8.230 nan 0.000 0.433 107 E N -0.242 119.974 120.200 0.028 0.000 2.107 107 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 107 E C 1.568 178.174 176.600 0.009 0.000 0.982 107 E CA 1.042 57.454 56.400 0.021 0.000 0.809 107 E CB 0.004 29.717 29.700 0.022 0.000 0.756 107 E HN 0.455 nan 8.360 nan 0.000 0.459 108 D N 0.675 121.077 120.400 0.004 0.000 2.269 108 D HA -0.095 4.543 4.640 -0.004 0.000 0.208 108 D C 1.933 178.227 176.300 -0.010 0.000 0.963 108 D CA 0.604 54.602 54.000 -0.003 0.000 0.864 108 D CB 0.037 40.833 40.800 -0.006 0.000 0.936 108 D HN 0.202 nan 8.370 nan 0.000 0.505 109 L N -1.011 120.203 121.223 -0.016 0.000 2.492 109 L HA 0.185 4.523 4.340 -0.004 0.000 0.223 109 L C 0.844 177.701 176.870 -0.021 0.000 1.132 109 L CA 0.411 55.234 54.840 -0.028 0.000 0.850 109 L CB -0.390 41.639 42.059 -0.050 0.000 0.966 109 L HN -0.290 nan 8.230 nan 0.000 0.454 110 E N 0.000 120.195 120.200 -0.009 0.000 2.725 110 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 110 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 110 E CB 0.000 29.706 29.700 0.010 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440