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 2z46_1_C DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 K N 1.064 121.604 120.400 0.233 0.000 2.186 4 K HA 0.058 4.378 4.320 0.000 0.000 0.202 4 K C 1.806 178.436 176.600 0.050 0.000 1.052 4 K CA 0.499 56.856 56.287 0.117 0.000 0.965 4 K CB -0.138 32.423 32.500 0.101 0.000 0.746 4 K HN 0.121 nan 8.250 nan 0.000 0.457 5 K N 1.298 121.731 120.400 0.054 0.000 2.057 5 K HA -0.070 4.250 4.320 0.000 0.000 0.207 5 K C 2.005 178.598 176.600 -0.013 0.000 1.049 5 K CA 0.868 57.169 56.287 0.022 0.000 0.931 5 K CB -0.095 32.423 32.500 0.032 0.000 0.714 5 K HN -0.118 nan 8.250 nan 0.000 0.440 6 V N 1.082 120.968 119.914 -0.048 0.000 2.379 6 V HA -0.200 3.920 4.120 0.000 0.000 0.245 6 V C 2.446 178.479 176.094 -0.101 0.000 1.044 6 V CA 1.748 63.989 62.300 -0.099 0.000 1.036 6 V CB -0.515 31.196 31.823 -0.186 0.000 0.664 6 V HN 0.355 nan 8.190 nan 0.000 0.453 7 A N -0.401 122.357 122.820 -0.103 0.000 1.902 7 A HA -0.276 4.044 4.320 0.000 0.000 0.217 7 A C 2.324 179.886 177.584 -0.036 0.000 1.181 7 A CA 2.217 54.211 52.037 -0.072 0.000 0.623 7 A CB -0.503 18.468 19.000 -0.048 0.000 0.818 7 A HN 0.501 nan 8.150 nan 0.000 0.443 8 K N -0.237 120.151 120.400 -0.019 0.000 2.001 8 K HA -0.223 4.097 4.320 0.000 0.000 0.214 8 K C 1.940 178.533 176.600 -0.011 0.000 1.050 8 K CA 1.955 58.237 56.287 -0.007 0.000 0.934 8 K CB -0.252 32.249 32.500 0.002 0.000 0.718 8 K HN 0.629 nan 8.250 nan 0.000 0.443 9 E N -0.610 119.579 120.200 -0.019 0.000 2.204 9 E HA -0.129 4.221 4.350 0.000 0.000 0.195 9 E C 1.834 178.420 176.600 -0.024 0.000 0.990 9 E CA 1.501 57.890 56.400 -0.019 0.000 0.821 9 E CB 0.065 29.750 29.700 -0.024 0.000 0.750 9 E HN 0.405 nan 8.360 nan 0.000 0.477 10 T N 0.605 115.137 114.554 -0.036 0.000 2.851 10 T HA -0.047 4.303 4.350 0.000 0.000 0.262 10 T C 2.020 176.707 174.700 -0.021 0.000 1.043 10 T CA 0.966 63.042 62.100 -0.040 0.000 1.140 10 T CB -0.104 68.728 68.868 -0.059 0.000 0.872 10 T HN 0.216 nan 8.240 nan 0.000 0.446 11 A N 1.294 124.105 122.820 -0.014 0.000 1.902 11 A HA -0.015 4.305 4.320 0.000 0.000 0.217 11 A C 2.257 179.849 177.584 0.012 0.000 1.181 11 A CA 1.190 53.228 52.037 0.001 0.000 0.623 11 A CB -0.810 18.191 19.000 0.002 0.000 0.818 11 A HN 0.499 nan 8.150 nan 0.000 0.443 12 I N -0.634 119.941 120.570 0.010 0.000 2.179 12 I HA -0.237 3.933 4.170 0.000 0.000 0.242 12 I C 2.629 178.761 176.117 0.026 0.000 1.088 12 I CA 1.796 63.106 61.300 0.018 0.000 1.357 12 I CB -0.704 37.304 38.000 0.013 0.000 1.051 12 I HN 0.232 nan 8.210 nan 0.000 0.409 13 T N 1.026 115.589 114.554 0.016 0.000 2.699 13 T HA -0.200 4.150 4.350 0.000 0.000 0.268 13 T C 1.849 176.585 174.700 0.061 0.000 1.036 13 T CA 1.447 63.560 62.100 0.022 0.000 1.147 13 T CB -0.289 68.572 68.868 -0.012 0.000 0.862 13 T HN 0.113 nan 8.240 nan 0.000 0.446 14 L N 0.786 122.040 121.223 0.051 0.000 2.109 14 L HA 0.009 4.349 4.340 0.000 0.000 0.207 14 L C 2.638 179.581 176.870 0.122 0.000 1.086 14 L CA 1.612 56.507 54.840 0.092 0.000 0.760 14 L CB -0.685 41.403 42.059 0.049 0.000 0.910 14 L HN 0.267 nan 8.230 nan 0.000 0.437 15 Q N -1.049 118.796 119.800 0.075 0.000 2.014 15 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 15 Q C 2.189 178.232 176.000 0.071 0.000 0.993 15 Q CA 2.423 58.264 55.803 0.063 0.000 0.850 15 Q CB -0.079 28.685 28.738 0.043 0.000 0.916 15 Q HN 0.505 nan 8.270 nan 0.000 0.417 16 S N -0.324 115.419 115.700 0.072 0.000 2.383 16 S HA -0.197 4.273 4.470 0.000 0.000 0.229 16 S C 1.496 176.153 174.600 0.095 0.000 1.030 16 S CA 1.370 59.607 58.200 0.063 0.000 1.002 16 S CB -0.466 62.766 63.200 0.052 0.000 0.829 16 S HN 0.494 nan 8.310 nan 0.000 0.467 17 Y N 1.849 122.165 120.300 0.027 0.000 2.220 17 Y HA 0.067 4.617 4.550 0.000 0.000 0.291 17 Y C 1.851 177.826 175.900 0.126 0.000 1.129 17 Y CA 1.011 59.151 58.100 0.068 0.000 1.161 17 Y CB -0.311 38.171 38.460 0.037 0.000 0.997 17 Y HN 0.126 nan 8.280 nan 0.000 0.522 18 L N -0.873 120.403 121.223 0.089 0.000 2.131 18 L HA -0.221 4.119 4.340 0.000 0.000 0.210 18 L C 2.226 179.060 176.870 -0.060 0.000 1.092 18 L CA 1.640 56.482 54.840 0.003 0.000 0.759 18 L CB -0.868 41.227 42.059 0.060 0.000 0.903 18 L HN 0.218 nan 8.230 nan 0.000 0.435 19 T N -0.954 113.582 114.554 -0.031 0.000 2.652 19 T HA -0.292 4.058 4.350 0.000 0.000 0.267 19 T C 1.700 176.334 174.700 -0.110 0.000 1.039 19 T CA 1.786 63.856 62.100 -0.051 0.000 1.153 19 T CB -0.529 68.321 68.868 -0.030 0.000 0.863 19 T HN 0.374 nan 8.240 nan 0.000 0.428 20 Y N 2.109 122.253 120.300 -0.259 0.000 2.151 20 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 20 Y C 2.529 178.257 175.900 -0.287 0.000 1.166 20 Y CA 1.466 59.382 58.100 -0.306 0.000 1.163 20 Y CB -0.433 37.812 38.460 -0.358 0.000 0.974 20 Y HN 0.100 nan 8.280 nan 0.000 0.511 21 Q N 0.245 119.737 119.800 -0.514 0.000 2.167 21 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 21 Q C 2.556 178.365 176.000 -0.318 0.000 0.970 21 Q CA 1.218 56.722 55.803 -0.498 0.000 0.855 21 Q CB -0.615 27.947 28.738 -0.294 0.000 0.911 21 Q HN 0.662 nan 8.270 nan 0.000 0.438 22 A N 0.572 123.265 122.820 -0.212 0.000 1.845 22 A HA -0.140 4.180 4.320 0.000 0.000 0.215 22 A C 2.396 179.898 177.584 -0.136 0.000 1.195 22 A CA 1.700 53.660 52.037 -0.128 0.000 0.616 22 A CB -0.896 18.062 19.000 -0.071 0.000 0.832 22 A HN 0.198 nan 8.150 nan 0.000 0.443 23 V N 0.534 120.359 119.914 -0.148 0.000 2.453 23 V HA -0.308 3.812 4.120 0.000 0.000 0.252 23 V C 2.656 178.654 176.094 -0.160 0.000 1.068 23 V CA 2.437 64.676 62.300 -0.103 0.000 1.070 23 V CB -0.997 30.784 31.823 -0.071 0.000 0.664 23 V HN 0.663 nan 8.190 nan 0.000 0.461 24 R N -0.467 119.839 120.500 -0.324 0.000 2.066 24 R HA -0.106 4.234 4.340 0.000 0.000 0.232 24 R C 2.364 178.560 176.300 -0.172 0.000 1.131 24 R CA 1.341 57.249 56.100 -0.318 0.000 0.955 24 R CB -0.284 29.688 30.300 -0.547 0.000 0.851 24 R HN 0.363 nan 8.270 nan 0.000 0.432 25 L N 1.382 122.512 121.223 -0.155 0.000 2.046 25 L HA -0.133 4.207 4.340 0.000 0.000 0.208 25 L C 2.218 179.055 176.870 -0.055 0.000 1.077 25 L CA 1.622 56.409 54.840 -0.089 0.000 0.747 25 L CB -0.780 41.233 42.059 -0.076 0.000 0.896 25 L HN 0.300 nan 8.230 nan 0.000 0.432 26 I N -1.365 119.175 120.570 -0.050 0.000 2.252 26 I HA -0.283 3.887 4.170 0.000 0.000 0.245 26 I C 2.696 178.810 176.117 -0.006 0.000 1.102 26 I CA 1.219 62.507 61.300 -0.020 0.000 1.385 26 I CB -0.287 37.709 38.000 -0.006 0.000 1.064 26 I HN 0.196 nan 8.210 nan 0.000 0.414 27 S N 0.068 115.761 115.700 -0.011 0.000 2.370 27 S HA -0.304 4.166 4.470 0.000 0.000 0.226 27 S C 2.062 176.665 174.600 0.005 0.000 1.033 27 S CA 1.858 60.064 58.200 0.010 0.000 1.011 27 S CB -0.242 62.960 63.200 0.002 0.000 0.852 27 S HN 0.456 nan 8.310 nan 0.000 0.457 28 Q N -0.083 119.708 119.800 -0.014 0.000 2.096 28 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 28 Q C 2.244 178.243 176.000 -0.001 0.000 0.982 28 Q CA 1.860 57.657 55.803 -0.009 0.000 0.850 28 Q CB -0.178 28.548 28.738 -0.020 0.000 0.901 28 Q HN 0.528 nan 8.270 nan 0.000 0.422 29 Q N 0.035 119.833 119.800 -0.003 0.000 2.046 29 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 29 Q C 2.011 178.015 176.000 0.007 0.000 0.975 29 Q CA 1.433 57.236 55.803 0.000 0.000 0.836 29 Q CB -0.076 28.661 28.738 -0.003 0.000 0.896 29 Q HN 0.426 nan 8.270 nan 0.000 0.428 30 L N -0.281 120.951 121.223 0.014 0.000 2.127 30 L HA -0.199 4.141 4.340 0.000 0.000 0.211 30 L C 2.273 179.159 176.870 0.026 0.000 1.089 30 L CA 0.917 55.771 54.840 0.023 0.000 0.757 30 L CB -0.432 41.652 42.059 0.041 0.000 0.899 30 L HN 0.187 nan 8.230 nan 0.000 0.434 31 S N -0.345 115.369 115.700 0.024 0.000 2.383 31 S HA -0.240 4.230 4.470 0.000 0.000 0.229 31 S C 1.879 176.489 174.600 0.017 0.000 1.030 31 S CA 1.701 59.915 58.200 0.023 0.000 1.002 31 S CB -0.079 63.133 63.200 0.019 0.000 0.829 31 S HN 0.425 nan 8.310 nan 0.000 0.467 32 E N 0.415 120.622 120.200 0.012 0.000 2.086 32 E HA -0.071 4.279 4.350 0.000 0.000 0.190 32 E C 2.227 178.831 176.600 0.007 0.000 0.975 32 E CA 1.626 58.031 56.400 0.008 0.000 0.813 32 E CB -0.107 29.596 29.700 0.005 0.000 0.768 32 E HN 0.601 nan 8.360 nan 0.000 0.457 33 T N -2.811 111.746 114.554 0.006 0.000 3.056 33 T HA 0.129 4.479 4.350 0.000 0.000 0.241 33 T C 1.000 175.702 174.700 0.002 0.000 1.006 33 T CA 0.091 62.193 62.100 0.003 0.000 1.115 33 T CB -0.031 68.836 68.868 -0.001 0.000 0.939 33 T HN -0.000 nan 8.240 nan 0.000 0.462 34 N N 2.597 121.301 118.700 0.007 0.000 2.723 34 N HA 0.288 5.028 4.740 0.000 0.000 0.290 34 N C -3.047 172.476 175.510 0.020 0.000 1.882 34 N CA -1.305 51.748 53.050 0.006 0.000 0.851 34 N CB 1.657 40.140 38.487 -0.005 0.000 1.234 34 N HN 0.304 nan 8.380 nan 0.000 0.491 35 P HA 0.151 nan 4.420 nan 0.000 0.272 35 P C 0.856 178.183 177.300 0.045 0.000 1.223 35 P CA 0.962 64.085 63.100 0.038 0.000 0.784 35 P CB 1.160 32.878 31.700 0.030 0.000 0.923 36 G N 1.382 110.224 108.800 0.069 0.000 2.358 36 G HA2 -0.296 3.665 3.960 0.000 0.000 0.224 36 G HA3 -0.296 3.665 3.960 0.000 0.000 0.224 36 G C 1.150 176.126 174.900 0.127 0.000 1.073 36 G CA 0.377 45.527 45.100 0.084 0.000 0.635 36 G HN 0.565 nan 8.290 nan 0.000 0.509 37 Q N 0.326 120.185 119.800 0.098 0.000 2.204 37 Q HA 0.358 4.698 4.340 0.000 0.000 0.198 37 Q C 3.000 179.136 176.000 0.227 0.000 0.946 37 Q CA 1.495 57.378 55.803 0.134 0.000 0.859 37 Q CB -0.115 28.632 28.738 0.015 0.000 0.946 37 Q HN 0.825 nan 8.270 nan 0.000 0.474 38 A N 1.392 124.296 122.820 0.140 0.000 1.883 38 A HA -0.220 4.100 4.320 0.000 0.000 0.217 38 A C 1.965 179.632 177.584 0.138 0.000 1.186 38 A CA 1.786 53.897 52.037 0.124 0.000 0.624 38 A CB -0.848 18.197 19.000 0.075 0.000 0.822 38 A HN 0.574 nan 8.150 nan 0.000 0.444 39 I N -3.385 117.266 120.570 0.135 0.000 2.676 39 I HA -0.091 4.079 4.170 0.000 0.000 0.259 39 I C 2.041 178.255 176.117 0.161 0.000 1.194 39 I CA 1.418 62.791 61.300 0.120 0.000 1.473 39 I CB -0.384 37.672 38.000 0.093 0.000 1.096 39 I HN 0.510 nan 8.210 nan 0.000 0.443 40 W N 0.900 122.225 121.300 0.042 0.000 2.381 40 W HA -0.125 4.535 4.660 0.000 0.000 0.301 40 W C 2.145 178.719 176.519 0.093 0.000 1.205 40 W CA 1.523 58.900 57.345 0.054 0.000 1.285 40 W CB -0.277 29.197 29.460 0.022 0.000 1.133 40 W HN 0.248 nan 8.180 nan 0.000 0.521 41 L N 1.444 122.766 121.223 0.164 0.000 1.994 41 L HA 0.030 4.370 4.340 0.000 0.000 0.208 41 L C 2.485 179.345 176.870 -0.017 0.000 1.071 41 L CA 2.741 57.584 54.840 0.006 0.000 0.745 41 L CB -1.591 40.570 42.059 0.171 0.000 0.892 41 L HN 0.135 nan 8.230 nan 0.000 0.431 42 G N -1.341 107.479 108.800 0.032 0.000 2.469 42 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 42 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 42 G C 1.502 176.395 174.900 -0.011 0.000 1.150 42 G CA 0.991 46.111 45.100 0.033 0.000 0.763 42 G HN 0.456 nan 8.290 nan 0.000 0.561 43 E N 0.020 120.180 120.200 -0.067 0.000 2.077 43 E HA -0.128 4.222 4.350 0.000 0.000 0.193 43 E C 1.994 178.501 176.600 -0.155 0.000 0.989 43 E CA 0.792 57.129 56.400 -0.106 0.000 0.800 43 E CB -0.534 29.096 29.700 -0.116 0.000 0.746 43 E HN 0.388 nan 8.360 nan 0.000 0.452 44 F N 0.346 120.021 119.950 -0.458 0.000 2.171 44 F HA -0.128 4.399 4.527 0.000 0.000 0.300 44 F C 2.219 177.947 175.800 -0.120 0.000 1.090 44 F CA 1.553 59.290 58.000 -0.438 0.000 1.293 44 F CB -0.276 38.198 39.000 -0.876 0.000 1.013 44 F HN -0.054 nan 8.300 nan 0.000 0.486 45 S N 0.033 115.765 115.700 0.054 0.000 2.447 45 S HA -0.124 4.346 4.470 0.000 0.000 0.233 45 S C 1.821 176.436 174.600 0.025 0.000 1.006 45 S CA 0.744 59.042 58.200 0.163 0.000 0.957 45 S CB -0.191 63.143 63.200 0.223 0.000 0.773 45 S HN 0.253 nan 8.310 nan 0.000 0.507 46 K N 1.655 122.024 120.400 -0.051 0.000 2.116 46 K HA 0.146 4.466 4.320 0.000 0.000 0.203 46 K C 1.951 178.457 176.600 -0.157 0.000 1.052 46 K CA 0.775 57.016 56.287 -0.077 0.000 0.952 46 K CB -0.316 32.145 32.500 -0.065 0.000 0.729 46 K HN 0.285 nan 8.250 nan 0.000 0.446 47 R N 0.017 120.364 120.500 -0.256 0.000 2.189 47 R HA -0.023 4.317 4.340 0.000 0.000 0.218 47 R C 0.008 175.870 176.300 -0.730 0.000 1.074 47 R CA 0.812 56.643 56.100 -0.448 0.000 0.991 47 R CB -0.018 30.007 30.300 -0.459 0.000 0.883 47 R HN 0.296 nan 8.270 nan 0.000 0.457 48 H N -0.409 118.435 119.070 -0.375 0.000 2.840 48 H HA 0.222 4.778 4.556 0.000 0.000 0.340 48 H C -2.478 172.862 175.328 0.020 0.000 1.004 48 H CA -2.305 53.595 56.048 -0.247 0.000 1.288 48 H CB 1.624 31.069 29.762 -0.528 0.000 1.607 48 H HN -0.081 nan 8.280 nan 0.000 0.522 49 P HA -0.033 nan 4.420 nan 0.000 0.270 49 P C 0.841 178.214 177.300 0.122 0.000 1.242 49 P CA -0.108 63.042 63.100 0.084 0.000 0.768 49 P CB 0.930 32.647 31.700 0.028 0.000 0.820 50 I N 2.765 123.345 120.570 0.016 0.000 2.530 50 I HA -0.235 3.936 4.170 0.000 0.000 0.257 50 I C 2.042 178.083 176.117 -0.126 0.000 1.179 50 I CA 1.533 62.678 61.300 -0.260 0.000 1.440 50 I CB -0.756 37.055 38.000 -0.316 0.000 1.087 50 I HN 0.399 nan 8.210 nan 0.000 0.440 51 Q N 1.128 120.899 119.800 -0.048 0.000 2.112 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 51 Q C 0.541 176.547 176.000 0.010 0.000 0.987 51 Q CA 1.351 57.141 55.803 -0.022 0.000 0.858 51 Q CB 0.065 28.792 28.738 -0.019 0.000 0.905 51 Q HN 0.306 nan 8.270 nan 0.000 0.420 52 E N 0.156 120.381 120.200 0.041 0.000 1.964 52 E HA 0.037 4.387 4.350 0.000 0.000 0.264 52 E C 0.757 177.420 176.600 0.105 0.000 1.120 52 E CA 0.406 56.847 56.400 0.069 0.000 1.061 52 E CB 0.387 30.136 29.700 0.082 0.000 1.190 52 E HN 0.404 nan 8.360 nan 0.000 0.459 53 S N 1.170 116.911 115.700 0.068 0.000 2.370 53 S HA -0.223 4.247 4.470 0.000 0.000 0.226 53 S C 1.268 175.960 174.600 0.153 0.000 1.033 53 S CA 1.179 59.427 58.200 0.081 0.000 1.011 53 S CB 0.031 63.252 63.200 0.034 0.000 0.852 53 S HN 0.190 nan 8.310 nan 0.000 0.457 54 D N 1.742 122.209 120.400 0.111 0.000 2.117 54 D HA 0.016 4.656 4.640 0.000 0.000 0.197 54 D C 2.050 178.422 176.300 0.119 0.000 0.987 54 D CA 1.038 55.100 54.000 0.103 0.000 0.829 54 D CB -0.424 40.419 40.800 0.070 0.000 0.961 54 D HN 0.365 nan 8.370 nan 0.000 0.460 55 L N -0.330 120.969 121.223 0.127 0.000 2.046 55 L HA -0.200 4.140 4.340 0.000 0.000 0.208 55 L C 2.440 179.408 176.870 0.163 0.000 1.077 55 L CA 1.103 56.021 54.840 0.129 0.000 0.747 55 L CB -0.660 41.474 42.059 0.127 0.000 0.896 55 L HN 0.128 nan 8.230 nan 0.000 0.432 56 Y N 0.910 121.256 120.300 0.078 0.000 2.128 56 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 56 Y C 2.448 178.422 175.900 0.125 0.000 1.154 56 Y CA 1.632 59.792 58.100 0.101 0.000 1.149 56 Y CB -0.112 38.423 38.460 0.125 0.000 0.976 56 Y HN -0.005 nan 8.280 nan 0.000 0.505 57 L N -0.052 121.344 121.223 0.289 0.000 1.988 57 L HA -0.216 4.124 4.340 0.000 0.000 0.207 57 L C 2.380 179.277 176.870 0.045 0.000 1.071 57 L CA 1.849 56.782 54.840 0.154 0.000 0.744 57 L CB -0.703 41.451 42.059 0.158 0.000 0.893 57 L HN 0.180 nan 8.230 nan 0.000 0.433 58 E N 0.038 120.273 120.200 0.057 0.000 2.187 58 E HA -0.279 4.072 4.350 0.000 0.000 0.199 58 E C 2.106 178.714 176.600 0.013 0.000 1.004 58 E CA 1.291 57.711 56.400 0.033 0.000 0.813 58 E CB -0.168 29.559 29.700 0.045 0.000 0.736 58 E HN 0.528 nan 8.360 nan 0.000 0.468 59 A N 0.910 123.723 122.820 -0.011 0.000 1.970 59 A HA -0.080 4.240 4.320 0.000 0.000 0.216 59 A C 2.117 179.703 177.584 0.004 0.000 1.170 59 A CA 1.150 53.161 52.037 -0.043 0.000 0.645 59 A CB -0.381 18.442 19.000 -0.296 0.000 0.816 59 A HN 0.367 nan 8.150 nan 0.000 0.447 60 M N -2.791 116.758 119.600 -0.085 0.000 2.502 60 M HA 0.359 4.839 4.480 0.000 0.000 0.243 60 M C 1.796 178.017 176.300 -0.131 0.000 1.130 60 M CA 0.931 56.059 55.300 -0.286 0.000 1.055 60 M CB -0.258 31.826 32.600 -0.860 0.000 1.457 60 M HN 0.154 nan 8.290 nan 0.000 0.488 61 M N 0.951 120.510 119.600 -0.068 0.000 2.195 61 M HA -0.125 4.355 4.480 0.000 0.000 0.260 61 M C 0.726 177.011 176.300 -0.025 0.000 1.066 61 M CA 1.501 56.779 55.300 -0.036 0.000 1.089 61 M CB 0.024 32.617 32.600 -0.012 0.000 1.377 61 M HN 0.393 nan 8.290 nan 0.000 0.411 62 L N -0.040 121.179 121.223 -0.005 0.000 2.591 62 L HA 0.018 4.358 4.340 0.000 0.000 0.228 62 L C 1.269 178.152 176.870 0.022 0.000 1.133 62 L CA 1.082 55.931 54.840 0.015 0.000 0.880 62 L CB -0.696 41.387 42.059 0.041 0.000 1.033 62 L HN 0.467 nan 8.230 nan 0.000 0.450 63 E N -3.206 116.996 120.200 0.003 0.000 2.642 63 E HA 0.144 4.494 4.350 0.000 0.000 0.206 63 E C 0.037 176.560 176.600 -0.130 0.000 0.939 63 E CA -0.104 56.299 56.400 0.005 0.000 1.372 63 E CB 0.228 30.027 29.700 0.166 0.000 1.334 63 E HN 0.119 nan 8.360 nan 0.000 0.709 64 N N 1.272 119.885 118.700 -0.146 0.000 3.153 64 N HA 0.124 4.864 4.740 0.000 0.000 0.208 64 N C -0.300 175.124 175.510 -0.143 0.000 1.462 64 N CA -0.079 52.830 53.050 -0.236 0.000 0.754 64 N CB 1.062 39.280 38.487 -0.449 0.000 1.558 64 N HN 0.001 nan 8.380 nan 0.000 0.605 65 K N 0.449 120.783 120.400 -0.110 0.000 2.097 65 K HA -0.132 4.188 4.320 0.000 0.000 0.205 65 K C 1.388 177.951 176.600 -0.063 0.000 1.050 65 K CA 1.590 57.833 56.287 -0.073 0.000 0.938 65 K CB 0.299 32.764 32.500 -0.057 0.000 0.718 65 K HN 0.614 nan 8.250 nan 0.000 0.442 66 E N 0.875 121.031 120.200 -0.074 0.000 2.358 66 E HA -0.146 4.205 4.350 0.000 0.000 0.195 66 E C 1.905 178.478 176.600 -0.046 0.000 1.010 66 E CA 0.485 56.852 56.400 -0.056 0.000 0.856 66 E CB -0.043 29.622 29.700 -0.059 0.000 0.795 66 E HN 0.089 nan 8.360 nan 0.000 0.504 67 L N 0.968 122.158 121.223 -0.055 0.000 2.095 67 L HA -0.057 4.283 4.340 0.000 0.000 0.204 67 L C 2.457 179.324 176.870 -0.005 0.000 1.080 67 L CA 1.369 56.194 54.840 -0.024 0.000 0.759 67 L CB -0.234 41.819 42.059 -0.010 0.000 0.914 67 L HN 0.266 nan 8.230 nan 0.000 0.439 68 V N -0.557 119.345 119.914 -0.020 0.000 2.287 68 V HA -0.295 3.825 4.120 0.000 0.000 0.248 68 V C 2.365 178.464 176.094 0.009 0.000 1.053 68 V CA 2.264 64.565 62.300 0.002 0.000 1.027 68 V CB -0.453 31.363 31.823 -0.011 0.000 0.646 68 V HN 0.466 nan 8.190 nan 0.000 0.447 69 L N -0.137 121.083 121.223 -0.005 0.000 2.043 69 L HA -0.215 4.125 4.340 0.000 0.000 0.212 69 L C 2.889 179.759 176.870 -0.001 0.000 1.075 69 L CA 2.459 57.296 54.840 -0.004 0.000 0.752 69 L CB -0.718 41.334 42.059 -0.012 0.000 0.891 69 L HN 0.401 nan 8.230 nan 0.000 0.432 70 R N 0.770 121.268 120.500 -0.003 0.000 2.083 70 R HA -0.187 4.153 4.340 0.000 0.000 0.237 70 R C 2.173 178.477 176.300 0.006 0.000 1.137 70 R CA 1.720 57.819 56.100 -0.001 0.000 0.951 70 R CB -0.464 29.834 30.300 -0.003 0.000 0.851 70 R HN 0.230 nan 8.270 nan 0.000 0.434 71 I N 0.482 121.063 120.570 0.018 0.000 2.208 71 I HA -0.326 3.844 4.170 0.000 0.000 0.245 71 I C 2.096 178.224 176.117 0.019 0.000 1.097 71 I CA 1.368 62.683 61.300 0.026 0.000 1.363 71 I CB -0.265 37.773 38.000 0.063 0.000 1.051 71 I HN 0.232 nan 8.210 nan 0.000 0.413 72 L N -0.349 120.887 121.223 0.021 0.000 2.042 72 L HA -0.224 4.116 4.340 0.000 0.000 0.210 72 L C 2.593 179.468 176.870 0.009 0.000 1.076 72 L CA 1.635 56.486 54.840 0.018 0.000 0.749 72 L CB -1.138 40.931 42.059 0.017 0.000 0.893 72 L HN 0.254 nan 8.230 nan 0.000 0.432 73 T N -0.474 114.083 114.554 0.005 0.000 2.777 73 T HA -0.118 4.232 4.350 0.000 0.000 0.266 73 T C 2.032 176.731 174.700 -0.002 0.000 1.040 73 T CA 1.202 63.302 62.100 0.001 0.000 1.141 73 T CB -0.103 68.764 68.868 -0.002 0.000 0.868 73 T HN 0.045 nan 8.240 nan 0.000 0.444 74 V N 2.717 122.629 119.914 -0.004 0.000 2.307 74 V HA -0.205 3.915 4.120 0.000 0.000 0.245 74 V C 2.669 178.756 176.094 -0.011 0.000 1.045 74 V CA 2.065 64.359 62.300 -0.010 0.000 1.024 74 V CB -0.706 31.107 31.823 -0.016 0.000 0.651 74 V HN 0.539 nan 8.190 nan 0.000 0.449 75 R N 0.942 121.437 120.500 -0.009 0.000 2.091 75 R HA -0.224 4.116 4.340 0.000 0.000 0.238 75 R C 2.141 178.441 176.300 -0.000 0.000 1.136 75 R CA 2.234 58.329 56.100 -0.009 0.000 0.959 75 R CB -0.680 29.618 30.300 -0.004 0.000 0.856 75 R HN 0.580 nan 8.270 nan 0.000 0.437 76 E N 0.435 120.636 120.200 0.002 0.000 2.150 76 E HA -0.156 4.194 4.350 0.000 0.000 0.193 76 E C 1.234 177.833 176.600 -0.002 0.000 0.985 76 E CA 0.959 57.360 56.400 0.001 0.000 0.814 76 E CB 0.068 29.769 29.700 0.002 0.000 0.752 76 E HN 0.436 nan 8.360 nan 0.000 0.466 77 N N 0.515 119.213 118.700 -0.003 0.000 2.171 77 N HA -0.111 4.629 4.740 0.000 0.000 0.184 77 N C 2.017 177.526 175.510 -0.000 0.000 1.021 77 N CA 0.747 53.795 53.050 -0.003 0.000 0.854 77 N CB -0.245 38.241 38.487 -0.003 0.000 0.994 77 N HN 0.216 nan 8.380 nan 0.000 0.426 78 L N 0.836 122.060 121.223 0.001 0.000 2.046 78 L HA -0.126 4.215 4.340 0.000 0.000 0.208 78 L C 2.468 179.346 176.870 0.015 0.000 1.077 78 L CA 1.184 56.030 54.840 0.010 0.000 0.747 78 L CB -0.600 41.461 42.059 0.003 0.000 0.896 78 L HN 0.100 nan 8.230 nan 0.000 0.432 79 A N 0.018 122.844 122.820 0.010 0.000 1.892 79 A HA -0.293 4.027 4.320 0.000 0.000 0.218 79 A C 2.181 179.757 177.584 -0.013 0.000 1.188 79 A CA 2.164 54.206 52.037 0.008 0.000 0.631 79 A CB -0.571 18.434 19.000 0.008 0.000 0.822 79 A HN 0.380 nan 8.150 nan 0.000 0.447 80 E N -0.638 119.550 120.200 -0.020 0.000 2.153 80 E HA -0.053 4.297 4.350 0.000 0.000 0.194 80 E C 1.946 178.508 176.600 -0.063 0.000 0.988 80 E CA 1.292 57.668 56.400 -0.040 0.000 0.811 80 E CB -0.460 29.223 29.700 -0.027 0.000 0.746 80 E HN 0.517 nan 8.360 nan 0.000 0.466 81 G N -0.627 108.154 108.800 -0.031 0.000 2.453 81 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 81 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 81 G C 1.451 176.342 174.900 -0.015 0.000 1.147 81 G CA 0.865 45.956 45.100 -0.015 0.000 0.802 81 G HN 0.325 nan 8.290 nan 0.000 0.535 82 V N -2.209 117.708 119.914 0.005 0.000 3.570 82 V HA 0.370 4.490 4.120 0.000 0.000 0.257 82 V C 2.324 178.422 176.094 0.007 0.000 1.272 82 V CA 0.171 62.519 62.300 0.080 0.000 1.079 82 V CB -0.195 31.710 31.823 0.137 0.000 0.829 82 V HN 0.196 nan 8.190 nan 0.000 0.454 83 L N 1.791 122.985 121.223 -0.048 0.000 1.989 83 L HA -0.198 4.142 4.340 0.000 0.000 0.211 83 L C 2.991 179.816 176.870 -0.075 0.000 1.071 83 L CA 2.825 57.642 54.840 -0.038 0.000 0.749 83 L CB -0.573 41.464 42.059 -0.037 0.000 0.890 83 L HN 0.640 nan 8.230 nan 0.000 0.431 84 E N -0.451 119.627 120.200 -0.203 0.000 2.209 84 E HA -0.250 4.100 4.350 0.000 0.000 0.196 84 E C 1.807 178.336 176.600 -0.117 0.000 0.993 84 E CA 1.425 57.693 56.400 -0.221 0.000 0.819 84 E CB -0.400 29.091 29.700 -0.348 0.000 0.745 84 E HN 0.363 nan 8.360 nan 0.000 0.477 85 F N 0.863 120.821 119.950 0.013 0.000 2.780 85 F HA 0.201 4.728 4.527 0.000 0.000 0.299 85 F C 1.782 177.589 175.800 0.010 0.000 1.146 85 F CA 0.081 58.088 58.000 0.012 0.000 1.428 85 F CB -0.181 38.827 39.000 0.014 0.000 1.115 85 F HN 0.003 nan 8.300 nan 0.000 0.583 86 L N -0.016 121.306 121.223 0.165 0.000 2.044 86 L HA -0.084 4.256 4.340 0.000 0.000 0.205 86 L C -0.143 176.768 176.870 0.069 0.000 1.075 86 L CA 1.093 55.994 54.840 0.102 0.000 0.747 86 L CB -1.814 40.284 42.059 0.064 0.000 0.903 86 L HN 0.022 nan 8.230 nan 0.000 0.435 87 P HA -0.188 nan 4.420 nan 0.000 0.214 87 P C 1.247 178.574 177.300 0.044 0.000 1.163 87 P CA 1.261 64.385 63.100 0.039 0.000 0.889 87 P CB 0.121 31.841 31.700 0.033 0.000 0.790 88 E N -1.175 119.063 120.200 0.063 0.000 2.049 88 E HA -0.203 4.148 4.350 0.000 0.000 0.198 88 E C 2.097 178.721 176.600 0.039 0.000 1.007 88 E CA 1.418 57.850 56.400 0.053 0.000 0.809 88 E CB -0.884 28.858 29.700 0.070 0.000 0.749 88 E HN 0.138 nan 8.360 nan 0.000 0.450 89 M N -0.569 119.060 119.600 0.050 0.000 2.080 89 M HA -0.192 4.288 4.480 0.000 0.000 0.260 89 M C 1.901 178.212 176.300 0.019 0.000 1.068 89 M CA 1.274 56.592 55.300 0.030 0.000 1.109 89 M CB 0.065 32.692 32.600 0.045 0.000 1.342 89 M HN 0.050 nan 8.290 nan 0.000 0.405 90 V N -0.167 119.759 119.914 0.020 0.000 2.346 90 V HA -0.226 3.894 4.120 0.000 0.000 0.244 90 V C 2.178 178.275 176.094 0.005 0.000 1.037 90 V CA 1.311 63.614 62.300 0.006 0.000 1.029 90 V CB -0.737 31.085 31.823 -0.002 0.000 0.663 90 V HN 0.470 nan 8.190 nan 0.000 0.454 91 L N 0.649 121.878 121.223 0.010 0.000 2.012 91 L HA -0.171 4.169 4.340 0.000 0.000 0.210 91 L C 2.694 179.570 176.870 0.010 0.000 1.073 91 L CA 2.544 57.390 54.840 0.010 0.000 0.748 91 L CB -0.872 41.196 42.059 0.015 0.000 0.891 91 L HN 0.413 nan 8.230 nan 0.000 0.431 92 S N -1.230 114.476 115.700 0.011 0.000 2.348 92 S HA -0.285 4.185 4.470 0.000 0.000 0.221 92 S C 2.002 176.605 174.600 0.004 0.000 1.033 92 S CA 1.668 59.872 58.200 0.007 0.000 1.010 92 S CB -0.395 62.809 63.200 0.006 0.000 0.891 92 S HN 0.673 nan 8.310 nan 0.000 0.442 93 Q N 0.186 119.988 119.800 0.002 0.000 2.135 93 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 93 Q C 2.241 178.244 176.000 0.006 0.000 0.981 93 Q CA 1.915 57.718 55.803 0.000 0.000 0.856 93 Q CB -0.307 28.430 28.738 -0.001 0.000 0.902 93 Q HN 0.634 nan 8.270 nan 0.000 0.425 94 I N 0.423 120.998 120.570 0.009 0.000 2.226 94 I HA -0.299 3.871 4.170 0.000 0.000 0.245 94 I C 2.111 178.241 176.117 0.023 0.000 1.100 94 I CA 1.216 62.526 61.300 0.016 0.000 1.374 94 I CB -0.202 37.804 38.000 0.009 0.000 1.057 94 I HN 0.176 nan 8.210 nan 0.000 0.413 95 K N 0.358 120.767 120.400 0.016 0.000 2.002 95 K HA -0.279 4.041 4.320 0.000 0.000 0.209 95 K C 2.145 178.753 176.600 0.012 0.000 1.048 95 K CA 1.692 57.989 56.287 0.016 0.000 0.930 95 K CB -0.268 32.239 32.500 0.012 0.000 0.714 95 K HN 0.262 nan 8.250 nan 0.000 0.438 96 Q N 0.576 120.378 119.800 0.003 0.000 2.077 96 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 96 Q C 2.202 178.192 176.000 -0.017 0.000 0.989 96 Q CA 2.104 57.902 55.803 -0.009 0.000 0.853 96 Q CB -0.125 28.603 28.738 -0.015 0.000 0.907 96 Q HN 0.179 nan 8.270 nan 0.000 0.418 97 S N -0.316 115.383 115.700 -0.002 0.000 2.368 97 S HA -0.126 4.344 4.470 0.000 0.000 0.224 97 S C 1.629 176.278 174.600 0.081 0.000 1.029 97 S CA 1.244 59.445 58.200 0.001 0.000 0.988 97 S CB -0.283 62.955 63.200 0.063 0.000 0.838 97 S HN 0.467 nan 8.310 nan 0.000 0.462 98 N N 1.391 120.148 118.700 0.095 0.000 2.069 98 N HA -0.057 4.683 4.740 0.000 0.000 0.191 98 N C 1.829 177.382 175.510 0.072 0.000 1.031 98 N CA 1.396 54.507 53.050 0.101 0.000 0.852 98 N CB -1.318 37.203 38.487 0.057 0.000 1.018 98 N HN 0.504 nan 8.380 nan 0.000 0.423 99 G N 1.856 110.674 108.800 0.030 0.000 2.587 99 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 99 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 99 G C 1.403 176.302 174.900 -0.002 0.000 1.240 99 G CA 1.078 46.184 45.100 0.011 0.000 0.794 99 G HN 0.338 nan 8.290 nan 0.000 0.580 100 N N 0.428 119.098 118.700 -0.050 0.000 2.149 100 N HA -0.109 4.631 4.740 0.000 0.000 0.188 100 N C 1.843 177.305 175.510 -0.080 0.000 1.019 100 N CA 1.455 54.447 53.050 -0.097 0.000 0.857 100 N CB -0.728 37.652 38.487 -0.179 0.000 0.997 100 N HN 0.613 nan 8.380 nan 0.000 0.426 101 H N 0.344 119.411 119.070 -0.004 0.000 2.357 101 H HA 0.124 4.680 4.556 0.000 0.000 0.301 101 H C 2.250 177.576 175.328 -0.003 0.000 1.082 101 H CA 1.018 57.063 56.048 -0.005 0.000 1.342 101 H CB 0.237 29.996 29.762 -0.006 0.000 1.389 101 H HN 0.113 nan 8.280 nan 0.000 0.511 102 R N 0.375 120.947 120.500 0.121 0.000 2.070 102 R HA -0.085 4.255 4.340 0.000 0.000 0.233 102 R C 2.439 178.764 176.300 0.043 0.000 1.137 102 R CA 1.327 57.466 56.100 0.065 0.000 0.945 102 R CB -0.095 30.232 30.300 0.044 0.000 0.845 102 R HN 0.227 nan 8.270 nan 0.000 0.430 103 R N -0.304 120.213 120.500 0.028 0.000 2.103 103 R HA -0.174 4.166 4.340 0.000 0.000 0.242 103 R C 2.521 178.831 176.300 0.017 0.000 1.142 103 R CA 1.891 58.000 56.100 0.014 0.000 0.960 103 R CB -0.416 29.884 30.300 0.000 0.000 0.858 103 R HN 0.162 nan 8.270 nan 0.000 0.439 104 S N 0.463 116.177 115.700 0.024 0.000 2.383 104 S HA -0.093 4.377 4.470 0.000 0.000 0.227 104 S C 1.827 176.449 174.600 0.036 0.000 1.026 104 S CA 1.005 59.222 58.200 0.029 0.000 0.981 104 S CB -0.051 63.175 63.200 0.042 0.000 0.818 104 S HN 0.348 nan 8.310 nan 0.000 0.472 105 L N 0.327 121.578 121.223 0.047 0.000 2.068 105 L HA 0.126 4.466 4.340 0.000 0.000 0.204 105 L C 1.950 178.833 176.870 0.022 0.000 1.076 105 L CA 0.935 55.796 54.840 0.035 0.000 0.753 105 L CB -0.287 41.794 42.059 0.037 0.000 0.910 105 L HN 0.273 nan 8.230 nan 0.000 0.439 106 L N 0.212 121.447 121.223 0.021 0.000 2.265 106 L HA -0.170 4.170 4.340 0.000 0.000 0.215 106 L C 2.346 179.223 176.870 0.011 0.000 1.117 106 L CA 1.455 56.303 54.840 0.014 0.000 0.782 106 L CB -0.901 41.166 42.059 0.013 0.000 0.914 106 L HN 0.343 nan 8.230 nan 0.000 0.441 107 E N 0.030 120.237 120.200 0.012 0.000 2.031 107 E HA -0.194 4.156 4.350 0.000 0.000 0.193 107 E C 1.481 178.086 176.600 0.008 0.000 0.994 107 E CA 1.094 57.499 56.400 0.009 0.000 0.800 107 E CB -0.015 29.690 29.700 0.008 0.000 0.752 107 E HN 0.487 nan 8.360 nan 0.000 0.447 108 R N 0.496 121.003 120.500 0.011 0.000 3.192 108 R HA 0.140 4.480 4.340 0.000 0.000 0.264 108 R C 1.052 177.357 176.300 0.008 0.000 1.464 108 R CA 0.108 56.213 56.100 0.009 0.000 1.309 108 R CB -0.030 30.277 30.300 0.010 0.000 1.283 108 R HN 0.155 nan 8.270 nan 0.000 0.584 109 L N -0.955 120.272 121.223 0.007 0.000 2.445 109 L HA 0.100 4.440 4.340 0.000 0.000 0.207 109 L C 1.649 178.522 176.870 0.004 0.000 1.053 109 L CA 0.500 55.343 54.840 0.005 0.000 0.841 109 L CB -0.003 42.059 42.059 0.005 0.000 1.074 109 L HN 0.243 nan 8.230 nan 0.000 0.479 110 T N -0.462 114.095 114.554 0.004 0.000 2.652 110 T HA -0.237 4.113 4.350 0.000 0.000 0.267 110 T C 0.933 175.635 174.700 0.003 0.000 1.039 110 T CA 1.232 63.334 62.100 0.003 0.000 1.153 110 T CB -0.161 68.709 68.868 0.003 0.000 0.863 110 T HN 0.157 nan 8.240 nan 0.000 0.428 111 Q N 0.000 119.802 119.800 0.004 0.000 2.315 111 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481