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_E DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQV 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 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 3 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 K N 2.004 122.465 120.400 0.103 0.000 2.362 4 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 4 K C 2.026 178.676 176.600 0.085 0.000 1.046 4 K CA 0.852 57.181 56.287 0.069 0.000 0.952 4 K CB 0.235 32.751 32.500 0.026 0.000 0.753 4 K HN 0.521 nan 8.250 nan 0.000 0.466 5 K N 1.155 121.632 120.400 0.127 0.000 2.031 5 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 5 K C 1.897 178.541 176.600 0.073 0.000 1.049 5 K CA 1.484 57.831 56.287 0.100 0.000 0.939 5 K CB -0.102 32.474 32.500 0.126 0.000 0.717 5 K HN 0.107 nan 8.250 nan 0.000 0.438 6 V N -1.423 118.540 119.914 0.082 0.000 2.871 6 V HA 0.062 4.182 4.120 -0.000 0.000 0.256 6 V C 2.384 178.500 176.094 0.036 0.000 1.082 6 V CA 1.297 63.620 62.300 0.038 0.000 1.105 6 V CB -0.901 30.927 31.823 0.009 0.000 0.713 6 V HN 0.216 nan 8.190 nan 0.000 0.473 7 A N 0.701 123.551 122.820 0.051 0.000 1.902 7 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 7 A C 2.215 179.818 177.584 0.031 0.000 1.181 7 A CA 2.244 54.305 52.037 0.039 0.000 0.623 7 A CB -0.576 18.449 19.000 0.043 0.000 0.818 7 A HN 0.495 nan 8.150 nan 0.000 0.443 8 K N -0.143 120.277 120.400 0.033 0.000 1.978 8 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 8 K C 1.970 178.584 176.600 0.023 0.000 1.049 8 K CA 1.928 58.232 56.287 0.028 0.000 0.939 8 K CB -0.459 32.058 32.500 0.029 0.000 0.721 8 K HN 0.620 nan 8.250 nan 0.000 0.441 9 E N -0.753 119.459 120.200 0.020 0.000 2.130 9 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 9 E C 1.519 178.125 176.600 0.010 0.000 0.998 9 E CA 1.894 58.301 56.400 0.013 0.000 0.806 9 E CB 0.039 29.742 29.700 0.005 0.000 0.738 9 E HN 0.349 nan 8.360 nan 0.000 0.459 10 T N -0.008 114.552 114.554 0.011 0.000 2.770 10 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 10 T C 1.876 176.585 174.700 0.016 0.000 1.039 10 T CA 0.977 63.081 62.100 0.007 0.000 1.142 10 T CB -0.292 68.579 68.868 0.005 0.000 0.868 10 T HN 0.302 nan 8.240 nan 0.000 0.435 11 A N 1.495 124.327 122.820 0.021 0.000 1.892 11 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 11 A C 2.280 179.883 177.584 0.032 0.000 1.188 11 A CA 1.505 53.559 52.037 0.027 0.000 0.631 11 A CB -0.963 18.053 19.000 0.026 0.000 0.822 11 A HN 0.520 nan 8.150 nan 0.000 0.447 12 I N -0.397 120.191 120.570 0.029 0.000 2.163 12 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 12 I C 2.621 178.761 176.117 0.039 0.000 1.085 12 I CA 1.870 63.189 61.300 0.032 0.000 1.347 12 I CB -0.741 37.275 38.000 0.027 0.000 1.044 12 I HN 0.292 nan 8.210 nan 0.000 0.408 13 T N 1.032 115.606 114.554 0.032 0.000 2.720 13 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 13 T C 1.858 176.601 174.700 0.072 0.000 1.037 13 T CA 1.261 63.383 62.100 0.037 0.000 1.144 13 T CB -0.345 68.528 68.868 0.009 0.000 0.864 13 T HN 0.135 nan 8.240 nan 0.000 0.444 14 L N 0.862 122.125 121.223 0.066 0.000 2.093 14 L HA 0.012 4.351 4.340 -0.000 0.000 0.208 14 L C 2.668 179.618 176.870 0.133 0.000 1.085 14 L CA 1.580 56.484 54.840 0.108 0.000 0.755 14 L CB -0.661 41.440 42.059 0.069 0.000 0.904 14 L HN 0.242 nan 8.230 nan 0.000 0.435 15 Q N -1.289 118.562 119.800 0.085 0.000 2.061 15 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 15 Q C 2.206 178.249 176.000 0.071 0.000 0.984 15 Q CA 2.126 57.970 55.803 0.068 0.000 0.846 15 Q CB -0.002 28.766 28.738 0.050 0.000 0.902 15 Q HN 0.518 nan 8.270 nan 0.000 0.421 16 S N -0.460 115.285 115.700 0.076 0.000 2.368 16 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 16 S C 1.488 176.140 174.600 0.087 0.000 1.030 16 S CA 1.133 59.369 58.200 0.060 0.000 0.999 16 S CB -0.423 62.807 63.200 0.050 0.000 0.844 16 S HN 0.493 nan 8.310 nan 0.000 0.459 17 Y N 2.052 122.371 120.300 0.032 0.000 2.200 17 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 17 Y C 1.852 177.829 175.900 0.128 0.000 1.137 17 Y CA 1.229 59.373 58.100 0.074 0.000 1.163 17 Y CB -0.354 38.134 38.460 0.046 0.000 0.988 17 Y HN 0.136 nan 8.280 nan 0.000 0.518 18 L N -0.959 120.322 121.223 0.096 0.000 2.201 18 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 18 L C 2.187 179.024 176.870 -0.056 0.000 1.105 18 L CA 1.580 56.424 54.840 0.008 0.000 0.775 18 L CB -0.684 41.412 42.059 0.061 0.000 0.913 18 L HN 0.218 nan 8.230 nan 0.000 0.440 19 T N -1.299 113.237 114.554 -0.030 0.000 2.812 19 T HA -0.230 4.120 4.350 -0.000 0.000 0.264 19 T C 1.676 176.318 174.700 -0.098 0.000 1.042 19 T CA 1.257 63.330 62.100 -0.045 0.000 1.140 19 T CB -0.353 68.502 68.868 -0.021 0.000 0.870 19 T HN 0.368 nan 8.240 nan 0.000 0.445 20 Y N 2.235 122.389 120.300 -0.245 0.000 2.165 20 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 20 Y C 2.499 178.249 175.900 -0.251 0.000 1.155 20 Y CA 1.369 59.301 58.100 -0.279 0.000 1.164 20 Y CB -0.421 37.840 38.460 -0.332 0.000 0.978 20 Y HN 0.057 nan 8.280 nan 0.000 0.513 21 Q N 0.640 120.112 119.800 -0.547 0.000 2.020 21 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 21 Q C 2.677 178.469 176.000 -0.346 0.000 0.982 21 Q CA 1.591 57.068 55.803 -0.542 0.000 0.838 21 Q CB -1.134 27.418 28.738 -0.309 0.000 0.899 21 Q HN 0.636 nan 8.270 nan 0.000 0.423 22 A N 0.685 123.380 122.820 -0.207 0.000 1.915 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 22 A C 2.471 179.982 177.584 -0.121 0.000 1.198 22 A CA 2.273 54.236 52.037 -0.124 0.000 0.647 22 A CB -1.013 17.946 19.000 -0.069 0.000 0.825 22 A HN 0.236 nan 8.150 nan 0.000 0.456 23 V N 0.324 120.154 119.914 -0.140 0.000 2.295 23 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 23 V C 2.697 178.713 176.094 -0.129 0.000 1.049 23 V CA 2.406 64.657 62.300 -0.082 0.000 1.024 23 V CB -0.912 30.899 31.823 -0.021 0.000 0.648 23 V HN 0.777 nan 8.190 nan 0.000 0.447 24 R N 0.129 120.458 120.500 -0.285 0.000 2.083 24 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 24 R C 2.397 178.605 176.300 -0.153 0.000 1.137 24 R CA 1.876 57.819 56.100 -0.262 0.000 0.951 24 R CB -0.443 29.582 30.300 -0.458 0.000 0.851 24 R HN 0.483 nan 8.270 nan 0.000 0.434 25 L N 0.787 121.917 121.223 -0.154 0.000 2.012 25 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 25 L C 2.427 179.263 176.870 -0.056 0.000 1.073 25 L CA 1.668 56.453 54.840 -0.091 0.000 0.748 25 L CB -0.246 41.763 42.059 -0.085 0.000 0.891 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 I N -1.199 119.341 120.570 -0.050 0.000 2.286 26 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 26 I C 2.703 178.816 176.117 -0.006 0.000 1.115 26 I CA 1.085 62.372 61.300 -0.021 0.000 1.392 26 I CB -0.249 37.745 38.000 -0.009 0.000 1.065 26 I HN 0.205 nan 8.210 nan 0.000 0.418 27 S N 0.030 115.724 115.700 -0.009 0.000 2.368 27 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 27 S C 1.947 176.551 174.600 0.005 0.000 1.030 27 S CA 1.547 59.753 58.200 0.011 0.000 0.999 27 S CB -0.095 63.109 63.200 0.007 0.000 0.844 27 S HN 0.421 nan 8.310 nan 0.000 0.459 28 Q N 0.616 120.409 119.800 -0.012 0.000 1.948 28 Q HA -0.158 4.181 4.340 -0.000 0.000 0.205 28 Q C 2.401 178.399 176.000 -0.003 0.000 0.992 28 Q CA 1.738 57.537 55.803 -0.008 0.000 0.849 28 Q CB -0.335 28.393 28.738 -0.017 0.000 0.918 28 Q HN 0.547 nan 8.270 nan 0.000 0.421 29 Q N -0.089 119.706 119.800 -0.008 0.000 2.315 29 Q HA -0.221 4.119 4.340 -0.000 0.000 0.213 29 Q C 1.835 177.835 176.000 -0.001 0.000 0.994 29 Q CA 1.153 56.953 55.803 -0.006 0.000 0.906 29 Q CB -0.145 28.587 28.738 -0.010 0.000 0.918 29 Q HN 0.413 nan 8.270 nan 0.000 0.427 30 L N -0.629 120.597 121.223 0.005 0.000 2.463 30 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 30 L C 2.323 179.202 176.870 0.014 0.000 1.088 30 L CA 0.458 55.303 54.840 0.009 0.000 0.849 30 L CB -0.121 41.948 42.059 0.016 0.000 1.012 30 L HN 0.194 nan 8.230 nan 0.000 0.468 31 S N -0.208 115.502 115.700 0.016 0.000 2.420 31 S HA -0.216 4.253 4.470 -0.000 0.000 0.237 31 S C 1.611 176.220 174.600 0.015 0.000 1.023 31 S CA 1.349 59.560 58.200 0.020 0.000 0.991 31 S CB -0.143 63.069 63.200 0.019 0.000 0.792 31 S HN 0.372 nan 8.310 nan 0.000 0.488 32 E N 1.423 121.629 120.200 0.010 0.000 2.045 32 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 32 E C 2.672 179.275 176.600 0.005 0.000 0.968 32 E CA 1.657 58.062 56.400 0.007 0.000 0.813 32 E CB -0.843 28.860 29.700 0.005 0.000 0.780 32 E HN 0.782 nan 8.360 nan 0.000 0.455 33 T N -0.368 114.188 114.554 0.003 0.000 2.643 33 T HA -0.045 4.305 4.350 -0.000 0.000 0.264 33 T C 0.779 175.478 174.700 -0.002 0.000 1.045 33 T CA 0.991 63.090 62.100 -0.001 0.000 1.155 33 T CB -0.213 68.652 68.868 -0.005 0.000 0.863 33 T HN -0.061 nan 8.240 nan 0.000 0.420 34 N N 2.371 121.071 118.700 0.001 0.000 2.976 34 N HA 0.219 4.959 4.740 -0.000 0.000 0.255 34 N C -2.208 173.311 175.510 0.016 0.000 1.312 34 N CA -1.345 51.705 53.050 0.001 0.000 0.897 34 N CB 2.014 40.495 38.487 -0.009 0.000 1.184 34 N HN 0.339 nan 8.380 nan 0.000 0.497 35 P HA -0.135 nan 4.420 nan 0.000 0.215 35 P C 1.585 178.915 177.300 0.049 0.000 1.153 35 P CA 1.206 64.325 63.100 0.031 0.000 0.853 35 P CB 0.295 32.010 31.700 0.025 0.000 0.788 36 G N 0.358 109.184 108.800 0.044 0.000 2.476 36 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 36 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 36 G C 1.708 176.675 174.900 0.111 0.000 1.164 36 G CA 0.741 45.880 45.100 0.065 0.000 0.768 36 G HN 0.329 nan 8.290 nan 0.000 0.560 37 Q N 0.104 119.948 119.800 0.074 0.000 2.124 37 Q HA 0.009 4.348 4.340 -0.000 0.000 0.202 37 Q C 3.059 179.177 176.000 0.198 0.000 0.977 37 Q CA 1.093 56.963 55.803 0.110 0.000 0.850 37 Q CB -0.258 28.491 28.738 0.018 0.000 0.901 37 Q HN 0.494 nan 8.270 nan 0.000 0.429 38 A N 1.396 124.290 122.820 0.124 0.000 1.858 38 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 38 A C 2.130 179.789 177.584 0.126 0.000 1.190 38 A CA 1.625 53.727 52.037 0.108 0.000 0.617 38 A CB -0.733 18.306 19.000 0.065 0.000 0.827 38 A HN 0.482 nan 8.150 nan 0.000 0.443 39 I N -2.198 118.446 120.570 0.124 0.000 2.286 39 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 39 I C 2.139 178.344 176.117 0.146 0.000 1.115 39 I CA 1.897 63.264 61.300 0.111 0.000 1.392 39 I CB -0.455 37.599 38.000 0.091 0.000 1.065 39 I HN 0.545 nan 8.210 nan 0.000 0.418 40 W N 0.782 122.107 121.300 0.041 0.000 2.317 40 W HA -0.258 4.402 4.660 -0.000 0.000 0.318 40 W C 2.220 178.795 176.519 0.093 0.000 1.227 40 W CA 1.742 59.121 57.345 0.058 0.000 1.269 40 W CB -0.449 29.027 29.460 0.027 0.000 1.155 40 W HN 0.152 nan 8.180 nan 0.000 0.484 41 L N 1.164 122.550 121.223 0.273 0.000 2.137 41 L HA -0.147 4.192 4.340 -0.000 0.000 0.213 41 L C 2.488 179.369 176.870 0.019 0.000 1.085 41 L CA 2.263 57.170 54.840 0.111 0.000 0.760 41 L CB -1.794 40.378 42.059 0.188 0.000 0.893 41 L HN 0.244 nan 8.230 nan 0.000 0.434 42 G N -1.504 107.306 108.800 0.016 0.000 2.424 42 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 42 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 42 G C 1.452 176.327 174.900 -0.041 0.000 1.202 42 G CA 0.470 45.580 45.100 0.015 0.000 0.793 42 G HN 0.431 nan 8.290 nan 0.000 0.534 43 E N -0.310 119.826 120.200 -0.106 0.000 2.114 43 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 43 E C 2.072 178.546 176.600 -0.210 0.000 1.008 43 E CA 1.172 57.481 56.400 -0.151 0.000 0.810 43 E CB -0.291 29.303 29.700 -0.175 0.000 0.739 43 E HN 0.458 nan 8.360 nan 0.000 0.456 44 F N 1.185 120.811 119.950 -0.541 0.000 2.171 44 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 44 F C 2.317 178.024 175.800 -0.156 0.000 1.090 44 F CA 1.281 58.968 58.000 -0.522 0.000 1.293 44 F CB 0.031 38.398 39.000 -1.055 0.000 1.013 44 F HN -0.161 nan 8.300 nan 0.000 0.486 45 S N -0.056 115.686 115.700 0.069 0.000 2.453 45 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 45 S C 1.805 176.425 174.600 0.033 0.000 1.005 45 S CA 0.752 59.065 58.200 0.187 0.000 0.949 45 S CB -0.178 63.178 63.200 0.261 0.000 0.774 45 S HN 0.376 nan 8.310 nan 0.000 0.510 46 K N 1.085 121.455 120.400 -0.049 0.000 2.057 46 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 46 K C 2.246 178.752 176.600 -0.157 0.000 1.050 46 K CA 0.897 57.137 56.287 -0.079 0.000 0.935 46 K CB -0.089 32.365 32.500 -0.077 0.000 0.715 46 K HN 0.211 nan 8.250 nan 0.000 0.439 47 R N -0.056 120.288 120.500 -0.259 0.000 2.148 47 R HA -0.027 4.312 4.340 -0.000 0.000 0.227 47 R C 0.094 175.972 176.300 -0.702 0.000 1.103 47 R CA 0.926 56.756 56.100 -0.449 0.000 0.983 47 R CB -0.082 29.927 30.300 -0.484 0.000 0.874 47 R HN 0.289 nan 8.270 nan 0.000 0.451 48 H N -0.613 118.256 119.070 -0.335 0.000 2.759 48 H HA 0.238 4.794 4.556 -0.000 0.000 0.354 48 H C -2.521 172.838 175.328 0.052 0.000 1.074 48 H CA -2.248 53.681 56.048 -0.197 0.000 1.226 48 H CB 1.951 31.467 29.762 -0.409 0.000 1.648 48 H HN -0.098 nan 8.280 nan 0.000 0.529 49 P HA 0.042 nan 4.420 nan 0.000 0.280 49 P C 0.801 178.187 177.300 0.144 0.000 1.300 49 P CA -0.324 62.843 63.100 0.112 0.000 0.785 49 P CB 0.880 32.610 31.700 0.049 0.000 0.874 50 I N 3.537 124.109 120.570 0.003 0.000 2.761 50 I HA -0.289 3.881 4.170 -0.000 0.000 0.266 50 I C 1.655 177.684 176.117 -0.147 0.000 1.239 50 I CA 1.767 62.861 61.300 -0.344 0.000 1.451 50 I CB -0.322 37.407 38.000 -0.452 0.000 1.096 50 I HN 0.166 nan 8.210 nan 0.000 0.465 51 Q N 1.161 120.934 119.800 -0.045 0.000 2.124 51 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 51 Q C 0.479 176.489 176.000 0.016 0.000 0.977 51 Q CA 1.233 57.026 55.803 -0.016 0.000 0.850 51 Q CB -0.301 28.431 28.738 -0.010 0.000 0.901 51 Q HN 0.559 nan 8.270 nan 0.000 0.429 52 E N 0.199 120.428 120.200 0.048 0.000 1.998 52 E HA 0.109 4.458 4.350 -0.000 0.000 0.257 52 E C 0.555 177.218 176.600 0.106 0.000 1.038 52 E CA 0.125 56.569 56.400 0.072 0.000 0.869 52 E CB 0.733 30.484 29.700 0.085 0.000 1.135 52 E HN 0.236 nan 8.360 nan 0.000 0.430 53 S N 2.181 117.925 115.700 0.072 0.000 2.370 53 S HA -0.229 4.240 4.470 -0.000 0.000 0.226 53 S C 1.091 175.788 174.600 0.160 0.000 1.033 53 S CA 1.329 59.581 58.200 0.085 0.000 1.011 53 S CB 0.013 63.242 63.200 0.047 0.000 0.852 53 S HN 0.218 nan 8.310 nan 0.000 0.457 54 D N 1.785 122.256 120.400 0.119 0.000 2.097 54 D HA 0.041 4.681 4.640 -0.000 0.000 0.197 54 D C 2.071 178.448 176.300 0.129 0.000 0.984 54 D CA 1.101 55.168 54.000 0.111 0.000 0.826 54 D CB -0.489 40.356 40.800 0.075 0.000 0.973 54 D HN 0.398 nan 8.370 nan 0.000 0.460 55 L N -0.234 121.070 121.223 0.135 0.000 2.046 55 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 55 L C 2.457 179.428 176.870 0.167 0.000 1.077 55 L CA 1.027 55.946 54.840 0.132 0.000 0.747 55 L CB -0.588 41.546 42.059 0.124 0.000 0.896 55 L HN 0.060 nan 8.230 nan 0.000 0.432 56 Y N 0.891 121.246 120.300 0.093 0.000 2.069 56 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 56 Y C 2.404 178.390 175.900 0.143 0.000 1.175 56 Y CA 1.865 60.048 58.100 0.138 0.000 1.134 56 Y CB -0.222 38.331 38.460 0.156 0.000 0.965 56 Y HN 0.002 nan 8.280 nan 0.000 0.498 57 L N -0.352 121.020 121.223 0.249 0.000 2.072 57 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 57 L C 2.381 179.267 176.870 0.026 0.000 1.079 57 L CA 1.539 56.450 54.840 0.118 0.000 0.752 57 L CB -0.513 41.635 42.059 0.148 0.000 0.906 57 L HN 0.240 nan 8.230 nan 0.000 0.436 58 E N 0.096 120.325 120.200 0.048 0.000 2.110 58 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 58 E C 2.269 178.872 176.600 0.005 0.000 0.988 58 E CA 1.173 57.589 56.400 0.026 0.000 0.804 58 E CB -0.125 29.600 29.700 0.041 0.000 0.745 58 E HN 0.500 nan 8.360 nan 0.000 0.458 59 A N 0.927 123.740 122.820 -0.011 0.000 1.898 59 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 59 A C 2.088 179.680 177.584 0.013 0.000 1.181 59 A CA 1.184 53.193 52.037 -0.048 0.000 0.620 59 A CB -0.370 18.458 19.000 -0.286 0.000 0.819 59 A HN 0.226 nan 8.150 nan 0.000 0.442 60 M N -1.472 118.088 119.600 -0.067 0.000 2.319 60 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 60 M C 2.170 178.382 176.300 -0.146 0.000 1.068 60 M CA 1.448 56.564 55.300 -0.308 0.000 1.118 60 M CB -0.160 32.040 32.600 -0.666 0.000 1.395 60 M HN 0.526 nan 8.290 nan 0.000 0.435 61 M N 0.314 119.863 119.600 -0.086 0.000 2.192 61 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 61 M C 1.342 177.619 176.300 -0.038 0.000 1.071 61 M CA 1.622 56.888 55.300 -0.056 0.000 1.082 61 M CB -0.054 32.530 32.600 -0.027 0.000 1.373 61 M HN 0.321 nan 8.290 nan 0.000 0.408 62 L N -1.450 119.768 121.223 -0.008 0.000 2.558 62 L HA -0.003 4.336 4.340 -0.000 0.000 0.225 62 L C 1.425 178.315 176.870 0.032 0.000 1.128 62 L CA 0.479 55.328 54.840 0.017 0.000 0.868 62 L CB -0.299 41.785 42.059 0.041 0.000 1.006 62 L HN 0.344 nan 8.230 nan 0.000 0.454 63 E N -0.834 119.387 120.200 0.034 0.000 2.391 63 E HA 0.112 4.462 4.350 -0.000 0.000 0.206 63 E C 0.234 176.751 176.600 -0.138 0.000 0.851 63 E CA -0.021 56.419 56.400 0.067 0.000 1.059 63 E CB 0.763 30.671 29.700 0.347 0.000 1.065 63 E HN 0.096 nan 8.360 nan 0.000 0.512 64 N N 0.585 119.152 118.700 -0.221 0.000 2.812 64 N HA 0.069 4.808 4.740 -0.000 0.000 0.262 64 N C -0.321 175.044 175.510 -0.242 0.000 1.241 64 N CA 0.063 52.894 53.050 -0.365 0.000 0.854 64 N CB 1.012 39.020 38.487 -0.800 0.000 1.506 64 N HN -0.112 nan 8.380 nan 0.000 0.576 65 K N 1.171 121.468 120.400 -0.172 0.000 2.228 65 K HA -0.041 4.278 4.320 -0.000 0.000 0.202 65 K C 1.325 177.860 176.600 -0.109 0.000 1.051 65 K CA 0.548 56.765 56.287 -0.118 0.000 0.960 65 K CB 0.549 32.997 32.500 -0.087 0.000 0.743 65 K HN 0.575 nan 8.250 nan 0.000 0.458 66 E N 1.160 121.284 120.200 -0.127 0.000 2.051 66 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 66 E C 1.868 178.411 176.600 -0.094 0.000 0.991 66 E CA 0.839 57.178 56.400 -0.102 0.000 0.799 66 E CB 0.134 29.767 29.700 -0.111 0.000 0.748 66 E HN 0.032 nan 8.360 nan 0.000 0.449 67 L N 0.978 122.125 121.223 -0.126 0.000 2.079 67 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 67 L C 2.731 179.569 176.870 -0.053 0.000 1.081 67 L CA 1.650 56.439 54.840 -0.085 0.000 0.752 67 L CB -1.247 40.754 42.059 -0.096 0.000 0.896 67 L HN 0.303 nan 8.230 nan 0.000 0.433 68 V N -2.328 117.542 119.914 -0.073 0.000 2.548 68 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 68 V C 2.275 178.357 176.094 -0.021 0.000 1.055 68 V CA 1.147 63.423 62.300 -0.041 0.000 1.065 68 V CB -0.248 31.542 31.823 -0.055 0.000 0.681 68 V HN 0.365 nan 8.190 nan 0.000 0.462 69 L N -0.601 120.601 121.223 -0.034 0.000 2.056 69 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 69 L C 3.121 179.980 176.870 -0.019 0.000 1.078 69 L CA 1.534 56.359 54.840 -0.025 0.000 0.749 69 L CB -0.729 41.310 42.059 -0.032 0.000 0.901 69 L HN 0.249 nan 8.230 nan 0.000 0.433 70 R N 0.492 120.978 120.500 -0.023 0.000 2.094 70 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 70 R C 2.167 178.462 176.300 -0.007 0.000 1.137 70 R CA 1.656 57.746 56.100 -0.017 0.000 0.943 70 R CB -0.919 29.370 30.300 -0.019 0.000 0.850 70 R HN 0.365 nan 8.270 nan 0.000 0.433 71 I N 0.918 121.491 120.570 0.004 0.000 2.208 71 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 71 I C 2.277 178.401 176.117 0.012 0.000 1.097 71 I CA 1.153 62.462 61.300 0.016 0.000 1.363 71 I CB -0.303 37.729 38.000 0.053 0.000 1.051 71 I HN 0.084 nan 8.210 nan 0.000 0.413 72 L N -0.240 120.990 121.223 0.012 0.000 2.141 72 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 72 L C 2.494 179.365 176.870 0.002 0.000 1.094 72 L CA 1.304 56.151 54.840 0.011 0.000 0.763 72 L CB -0.884 41.181 42.059 0.009 0.000 0.908 72 L HN 0.283 nan 8.230 nan 0.000 0.437 73 T N -0.732 113.819 114.554 -0.004 0.000 2.814 73 T HA -0.080 4.270 4.350 -0.000 0.000 0.254 73 T C 2.042 176.734 174.700 -0.012 0.000 1.037 73 T CA 0.911 63.006 62.100 -0.009 0.000 1.143 73 T CB -0.033 68.828 68.868 -0.011 0.000 0.866 73 T HN 0.005 nan 8.240 nan 0.000 0.431 74 V N 3.090 122.996 119.914 -0.014 0.000 2.287 74 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 74 V C 2.697 178.777 176.094 -0.023 0.000 1.053 74 V CA 2.176 64.463 62.300 -0.021 0.000 1.027 74 V CB -0.766 31.042 31.823 -0.026 0.000 0.646 74 V HN 0.538 nan 8.190 nan 0.000 0.447 75 R N 0.893 121.382 120.500 -0.018 0.000 2.127 75 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 75 R C 2.083 178.377 176.300 -0.011 0.000 1.134 75 R CA 2.217 58.307 56.100 -0.017 0.000 0.975 75 R CB -0.547 29.749 30.300 -0.007 0.000 0.865 75 R HN 0.634 nan 8.270 nan 0.000 0.447 76 E N 0.520 120.715 120.200 -0.009 0.000 2.158 76 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 76 E C 1.125 177.714 176.600 -0.018 0.000 0.982 76 E CA 0.770 57.165 56.400 -0.009 0.000 0.823 76 E CB 0.129 29.825 29.700 -0.006 0.000 0.766 76 E HN 0.415 nan 8.360 nan 0.000 0.468 77 N N 0.466 119.153 118.700 -0.021 0.000 2.270 77 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 77 N C 1.859 177.348 175.510 -0.037 0.000 1.016 77 N CA 0.612 53.645 53.050 -0.028 0.000 0.870 77 N CB -0.064 38.408 38.487 -0.025 0.000 0.979 77 N HN 0.232 nan 8.380 nan 0.000 0.431 78 L N 0.661 121.864 121.223 -0.033 0.000 1.988 78 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 78 L C 2.456 179.303 176.870 -0.038 0.000 1.071 78 L CA 1.153 55.971 54.840 -0.035 0.000 0.744 78 L CB -0.665 41.378 42.059 -0.028 0.000 0.893 78 L HN 0.080 nan 8.230 nan 0.000 0.433 79 A N -0.044 122.763 122.820 -0.022 0.000 1.903 79 A HA -0.325 3.994 4.320 -0.000 0.000 0.219 79 A C 2.100 179.658 177.584 -0.045 0.000 1.191 79 A CA 2.272 54.298 52.037 -0.019 0.000 0.638 79 A CB -0.661 18.337 19.000 -0.004 0.000 0.823 79 A HN 0.426 nan 8.150 nan 0.000 0.451 80 E N -0.631 119.540 120.200 -0.048 0.000 2.035 80 E HA -0.129 4.221 4.350 -0.000 0.000 0.204 80 E C 1.638 178.173 176.600 -0.108 0.000 1.025 80 E CA 1.679 58.042 56.400 -0.062 0.000 0.835 80 E CB -0.502 29.168 29.700 -0.050 0.000 0.764 80 E HN 0.471 nan 8.360 nan 0.000 0.457 81 G N -0.950 107.770 108.800 -0.133 0.000 3.814 81 G HA2 0.259 4.218 3.960 -0.000 0.000 0.293 81 G HA3 0.259 4.218 3.960 -0.000 0.000 0.293 81 G C 0.548 175.241 174.900 -0.344 0.000 1.243 81 G CA 0.440 45.399 45.100 -0.235 0.000 1.053 81 G HN 0.276 nan 8.290 nan 0.000 0.562 82 V N -3.542 116.215 119.914 -0.262 0.000 3.332 82 V HA 0.338 4.458 4.120 -0.000 0.000 0.263 82 V C 1.734 177.734 176.094 -0.157 0.000 1.562 82 V CA 0.261 62.414 62.300 -0.244 0.000 1.040 82 V CB -0.456 31.328 31.823 -0.066 0.000 0.857 82 V HN 0.161 nan 8.190 nan 0.000 0.428 83 L N 0.814 121.969 121.223 -0.114 0.000 2.650 83 L HA 0.205 4.545 4.340 -0.000 0.000 0.235 83 L C 2.404 179.241 176.870 -0.054 0.000 1.149 83 L CA 0.594 55.404 54.840 -0.051 0.000 0.887 83 L CB -0.366 41.675 42.059 -0.029 0.000 1.021 83 L HN 0.375 nan 8.230 nan 0.000 0.441 84 E N 0.149 120.264 120.200 -0.142 0.000 2.045 84 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 84 E C 2.058 178.737 176.600 0.131 0.000 0.968 84 E CA 1.131 57.484 56.400 -0.078 0.000 0.813 84 E CB -0.098 29.448 29.700 -0.257 0.000 0.780 84 E HN 0.334 nan 8.360 nan 0.000 0.455 85 F N 1.249 121.209 119.950 0.017 0.000 2.259 85 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 85 F C 2.391 178.201 175.800 0.016 0.000 1.088 85 F CA 0.191 58.201 58.000 0.016 0.000 1.358 85 F CB -1.127 37.884 39.000 0.018 0.000 1.040 85 F HN -0.046 nan 8.300 nan 0.000 0.505 86 L N 0.234 121.565 121.223 0.181 0.000 1.989 86 L HA -0.190 4.149 4.340 -0.000 0.000 0.211 86 L C -0.130 176.788 176.870 0.081 0.000 1.071 86 L CA 1.873 56.779 54.840 0.110 0.000 0.749 86 L CB -1.883 40.215 42.059 0.066 0.000 0.890 86 L HN 0.070 nan 8.230 nan 0.000 0.431 87 P HA -0.196 nan 4.420 nan 0.000 0.216 87 P C 1.041 178.370 177.300 0.049 0.000 1.150 87 P CA 1.493 64.624 63.100 0.051 0.000 0.837 87 P CB 0.038 31.766 31.700 0.047 0.000 0.786 88 E N -1.268 118.968 120.200 0.060 0.000 2.216 88 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 88 E C 1.992 178.616 176.600 0.040 0.000 0.973 88 E CA 0.451 56.878 56.400 0.044 0.000 0.851 88 E CB -1.382 28.342 29.700 0.040 0.000 0.804 88 E HN 0.056 nan 8.360 nan 0.000 0.477 89 M N 0.644 120.280 119.600 0.059 0.000 2.346 89 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 89 M C 1.148 177.470 176.300 0.037 0.000 1.064 89 M CA 1.049 56.380 55.300 0.051 0.000 1.083 89 M CB 0.199 32.854 32.600 0.092 0.000 1.399 89 M HN 0.146 nan 8.290 nan 0.000 0.435 90 V N -0.610 119.325 119.914 0.035 0.000 2.575 90 V HA -0.155 3.965 4.120 -0.000 0.000 0.242 90 V C 2.059 178.164 176.094 0.017 0.000 1.045 90 V CA 0.634 62.947 62.300 0.022 0.000 1.065 90 V CB -0.289 31.545 31.823 0.018 0.000 0.717 90 V HN 0.335 nan 8.190 nan 0.000 0.467 91 L N 0.246 121.481 121.223 0.020 0.000 2.012 91 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 91 L C 2.656 179.534 176.870 0.013 0.000 1.073 91 L CA 1.919 56.770 54.840 0.017 0.000 0.748 91 L CB -1.377 40.694 42.059 0.019 0.000 0.891 91 L HN 0.278 nan 8.230 nan 0.000 0.431 92 S N -0.908 114.798 115.700 0.011 0.000 2.368 92 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 92 S C 1.862 176.465 174.600 0.005 0.000 1.044 92 S CA 1.330 59.533 58.200 0.005 0.000 1.062 92 S CB -0.228 62.972 63.200 0.001 0.000 0.931 92 S HN 0.486 nan 8.310 nan 0.000 0.440 93 Q N 0.201 120.005 119.800 0.008 0.000 2.030 93 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 93 Q C 2.315 178.322 176.000 0.012 0.000 0.986 93 Q CA 1.306 57.114 55.803 0.008 0.000 0.843 93 Q CB -0.662 28.082 28.738 0.009 0.000 0.904 93 Q HN 0.478 nan 8.270 nan 0.000 0.420 94 I N 1.499 122.078 120.570 0.015 0.000 2.113 94 I HA -0.317 3.853 4.170 -0.000 0.000 0.238 94 I C 2.533 178.664 176.117 0.023 0.000 1.070 94 I CA 1.767 63.079 61.300 0.021 0.000 1.332 94 I CB -0.372 37.638 38.000 0.016 0.000 1.044 94 I HN 0.273 nan 8.210 nan 0.000 0.402 95 K N 0.660 121.070 120.400 0.016 0.000 2.097 95 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 95 K C 1.957 178.564 176.600 0.011 0.000 1.049 95 K CA 1.805 58.101 56.287 0.015 0.000 0.933 95 K CB -0.492 32.014 32.500 0.011 0.000 0.717 95 K HN 0.475 nan 8.250 nan 0.000 0.442 96 Q N 0.749 120.552 119.800 0.005 0.000 2.398 96 Q HA 0.069 4.409 4.340 -0.000 0.000 0.204 96 Q C 1.931 177.920 176.000 -0.017 0.000 0.932 96 Q CA 1.279 57.078 55.803 -0.007 0.000 0.916 96 Q CB 0.267 28.997 28.738 -0.012 0.000 1.024 96 Q HN 0.253 nan 8.270 nan 0.000 0.504 97 S N 0.019 115.719 115.700 -0.000 0.000 2.377 97 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 97 S C 1.519 176.157 174.600 0.062 0.000 1.030 97 S CA 0.917 59.117 58.200 0.000 0.000 0.970 97 S CB -0.313 62.919 63.200 0.053 0.000 0.830 97 S HN 0.496 nan 8.310 nan 0.000 0.473 98 N N 1.571 120.321 118.700 0.082 0.000 2.061 98 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 98 N C 1.814 177.362 175.510 0.063 0.000 1.030 98 N CA 1.579 54.684 53.050 0.091 0.000 0.856 98 N CB -1.225 37.293 38.487 0.051 0.000 1.023 98 N HN 0.514 nan 8.380 nan 0.000 0.424 99 G N 1.156 109.969 108.800 0.023 0.000 2.446 99 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 99 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 99 G C 1.529 176.418 174.900 -0.018 0.000 1.168 99 G CA 0.666 45.769 45.100 0.004 0.000 0.771 99 G HN 0.302 nan 8.290 nan 0.000 0.551 100 N N 0.346 119.006 118.700 -0.067 0.000 2.104 100 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 100 N C 1.902 177.329 175.510 -0.139 0.000 1.024 100 N CA 1.355 54.321 53.050 -0.140 0.000 0.853 100 N CB -0.371 37.969 38.487 -0.244 0.000 1.008 100 N HN 0.556 nan 8.380 nan 0.000 0.424 101 H N 0.392 119.459 119.070 -0.005 0.000 2.343 101 H HA 0.081 4.637 4.556 -0.000 0.000 0.303 101 H C 2.098 177.423 175.328 -0.004 0.000 1.068 101 H CA 1.019 57.064 56.048 -0.005 0.000 1.359 101 H CB 0.165 29.923 29.762 -0.006 0.000 1.402 101 H HN 0.229 nan 8.280 nan 0.000 0.515 102 R N 1.353 121.924 120.500 0.119 0.000 2.316 102 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 102 R C 1.902 178.225 176.300 0.037 0.000 1.029 102 R CA 0.893 57.032 56.100 0.064 0.000 1.018 102 R CB -0.008 30.320 30.300 0.046 0.000 0.888 102 R HN 0.285 nan 8.270 nan 0.000 0.471 103 R N 1.491 122.007 120.500 0.027 0.000 2.055 103 R HA -0.049 4.290 4.340 -0.000 0.000 0.226 103 R C 2.133 178.440 176.300 0.012 0.000 1.135 103 R CA 1.696 57.802 56.100 0.010 0.000 0.959 103 R CB -0.116 30.180 30.300 -0.007 0.000 0.854 103 R HN 0.372 nan 8.270 nan 0.000 0.431 104 S N 1.125 116.835 115.700 0.015 0.000 2.507 104 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 104 S C 1.907 176.524 174.600 0.029 0.000 0.988 104 S CA 0.500 58.712 58.200 0.019 0.000 0.944 104 S CB -0.187 63.025 63.200 0.021 0.000 0.762 104 S HN 0.340 nan 8.310 nan 0.000 0.526 105 L N -0.001 121.244 121.223 0.037 0.000 2.179 105 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 105 L C 1.731 178.612 176.870 0.018 0.000 1.096 105 L CA 1.266 56.124 54.840 0.030 0.000 0.779 105 L CB -0.594 41.485 42.059 0.034 0.000 0.922 105 L HN 0.340 nan 8.230 nan 0.000 0.443 106 L N -0.125 121.107 121.223 0.016 0.000 2.249 106 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 106 L C 2.394 179.268 176.870 0.008 0.000 1.090 106 L CA 1.075 55.922 54.840 0.010 0.000 0.802 106 L CB -0.680 41.385 42.059 0.009 0.000 0.947 106 L HN 0.224 nan 8.230 nan 0.000 0.453 107 E N 0.090 120.294 120.200 0.008 0.000 2.150 107 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 107 E C 2.374 178.978 176.600 0.006 0.000 0.985 107 E CA 1.280 57.684 56.400 0.005 0.000 0.814 107 E CB -0.006 29.696 29.700 0.004 0.000 0.752 107 E HN 0.252 nan 8.360 nan 0.000 0.466 108 R N -0.863 119.643 120.500 0.009 0.000 2.161 108 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 108 R C 1.736 178.040 176.300 0.006 0.000 1.055 108 R CA 0.616 56.721 56.100 0.008 0.000 0.996 108 R CB -0.118 30.188 30.300 0.010 0.000 0.901 108 R HN 0.262 nan 8.270 nan 0.000 0.456 109 L N 0.447 121.674 121.223 0.006 0.000 2.558 109 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 109 L C 0.665 177.538 176.870 0.004 0.000 1.128 109 L CA 0.832 55.675 54.840 0.005 0.000 0.868 109 L CB 0.066 42.128 42.059 0.005 0.000 1.006 109 L HN 0.023 nan 8.230 nan 0.000 0.454 110 T N -0.704 113.852 114.554 0.003 0.000 2.766 110 T HA 0.010 4.360 4.350 -0.000 0.000 0.295 110 T C -0.000 174.701 174.700 0.002 0.000 1.024 110 T CA -0.294 61.808 62.100 0.003 0.000 1.018 110 T CB 0.512 69.382 68.868 0.002 0.000 1.002 110 T HN 0.204 nan 8.240 nan 0.000 0.532 111 Q N 2.257 122.058 119.800 0.001 0.000 2.296 111 Q HA 0.291 4.630 4.340 -0.000 0.000 0.262 111 Q C -0.218 175.782 176.000 0.001 0.000 0.981 111 Q CA -0.569 55.235 55.803 0.001 0.000 0.905 111 Q CB 0.664 29.403 28.738 0.001 0.000 1.186 111 Q HN 0.519 nan 8.270 nan 0.000 0.399 112 V N 0.000 119.915 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 0.001 0.000 1.235 112 V CB 0.000 31.823 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556