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 3ifx_1_A DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAXLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRLVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.673 177.584 0.148 0.000 1.274 23 A CA 0.000 52.125 52.037 0.147 0.000 0.836 23 A CB 0.000 19.133 19.000 0.222 0.000 0.831 24 L N -2.209 119.138 121.223 0.207 0.000 3.099 24 L HA 0.303 4.642 4.340 -0.001 0.000 0.165 24 L C 2.022 179.007 176.870 0.192 0.000 1.151 24 L CA 1.549 56.487 54.840 0.163 0.000 0.878 24 L CB -0.591 41.551 42.059 0.138 0.000 1.615 24 L HN 1.082 nan 8.230 nan 0.000 0.545 25 H N -1.344 117.818 119.070 0.152 0.000 2.505 25 H HA -0.279 4.277 4.556 -0.001 0.000 0.295 25 H C 1.551 177.051 175.328 0.287 0.000 1.121 25 H CA 2.432 58.594 56.048 0.190 0.000 1.217 25 H CB -0.456 29.436 29.762 0.216 0.000 1.357 25 H HN 0.579 nan 8.280 nan 0.000 0.533 26 W N 0.450 121.431 121.300 -0.531 0.000 2.735 26 W HA 0.123 4.782 4.660 -0.001 0.000 0.264 26 W C 2.655 179.036 176.519 -0.230 0.000 1.233 26 W CA 0.813 57.853 57.345 -0.508 0.000 1.408 26 W CB 0.260 29.448 29.460 -0.454 0.000 1.038 26 W HN 0.402 nan 8.180 nan 0.000 0.603 27 R N 0.138 120.652 120.500 0.023 0.000 2.140 27 R HA 0.172 4.511 4.340 -0.001 0.000 0.213 27 R C 1.877 178.142 176.300 -0.058 0.000 1.059 27 R CA 1.299 57.385 56.100 -0.023 0.000 1.000 27 R CB -1.239 29.081 30.300 0.033 0.000 0.910 27 R HN 0.140 nan 8.270 nan 0.000 0.455 28 A N 1.116 123.919 122.820 -0.028 0.000 1.873 28 A HA 0.261 4.581 4.320 -0.001 0.000 0.215 28 A C 2.795 180.332 177.584 -0.079 0.000 1.186 28 A CA 1.855 53.873 52.037 -0.032 0.000 0.616 28 A CB -0.906 18.101 19.000 0.011 0.000 0.823 28 A HN 0.879 nan 8.150 nan 0.000 0.442 29 A N -0.479 122.271 122.820 -0.117 0.000 1.902 29 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 29 A C 2.379 179.837 177.584 -0.210 0.000 1.181 29 A CA 1.937 53.874 52.037 -0.166 0.000 0.623 29 A CB -1.383 17.481 19.000 -0.226 0.000 0.818 29 A HN 0.794 nan 8.150 nan 0.000 0.443 30 G N -1.088 107.558 108.800 -0.257 0.000 2.470 30 G HA2 0.094 4.054 3.960 -0.001 0.000 0.220 30 G HA3 0.094 4.054 3.960 -0.001 0.000 0.220 30 G C 1.440 176.244 174.900 -0.159 0.000 1.121 30 G CA 1.230 46.185 45.100 -0.241 0.000 0.766 30 G HN 0.810 nan 8.290 nan 0.000 0.553 31 A N 0.225 122.970 122.820 -0.125 0.000 2.115 31 A HA 0.649 4.969 4.320 -0.001 0.000 0.211 31 A C 2.422 179.951 177.584 -0.091 0.000 1.169 31 A CA 1.282 53.263 52.037 -0.093 0.000 0.787 31 A CB -0.065 18.895 19.000 -0.067 0.000 0.858 31 A HN 0.536 nan 8.150 nan 0.000 0.474 32 A N -0.064 122.696 122.820 -0.100 0.000 2.178 32 A HA 0.116 4.435 4.320 -0.001 0.000 0.211 32 A C 2.173 179.681 177.584 -0.127 0.000 1.157 32 A CA 1.683 53.660 52.037 -0.099 0.000 0.780 32 A CB -0.911 18.037 19.000 -0.086 0.000 0.828 32 A HN 0.614 nan 8.150 nan 0.000 0.476 33 T N -2.577 111.892 114.554 -0.143 0.000 2.904 33 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 33 T C 1.477 176.092 174.700 -0.142 0.000 1.059 33 T CA 1.499 63.500 62.100 -0.166 0.000 1.137 33 T CB -0.603 68.168 68.868 -0.162 0.000 0.879 33 T HN 0.131 nan 8.240 nan 0.000 0.467 34 V N 1.362 121.207 119.914 -0.115 0.000 3.217 34 V HA 0.170 4.289 4.120 -0.001 0.000 0.264 34 V C 2.479 178.521 176.094 -0.087 0.000 1.135 34 V CA 0.608 62.852 62.300 -0.094 0.000 1.142 34 V CB -1.003 30.772 31.823 -0.079 0.000 0.754 34 V HN 0.446 nan 8.190 nan 0.000 0.484 35 L N -0.569 120.597 121.223 -0.096 0.000 2.179 35 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 35 L C 2.395 179.200 176.870 -0.108 0.000 1.096 35 L CA 0.898 55.684 54.840 -0.090 0.000 0.779 35 L CB -0.463 41.542 42.059 -0.089 0.000 0.922 35 L HN 0.344 nan 8.230 nan 0.000 0.443 36 L N -0.293 120.845 121.223 -0.141 0.000 2.083 36 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 36 L C 2.418 179.202 176.870 -0.145 0.000 1.083 36 L CA 1.463 56.196 54.840 -0.178 0.000 0.752 36 L CB -0.470 41.438 42.059 -0.252 0.000 0.899 36 L HN 0.012 nan 8.230 nan 0.000 0.433 37 V N -0.539 119.306 119.914 -0.115 0.000 2.392 37 V HA -0.285 3.835 4.120 -0.001 0.000 0.249 37 V C 2.453 178.513 176.094 -0.056 0.000 1.059 37 V CA 2.122 64.375 62.300 -0.079 0.000 1.051 37 V CB -0.249 31.536 31.823 -0.062 0.000 0.658 37 V HN 0.455 nan 8.190 nan 0.000 0.455 38 I N -0.049 120.485 120.570 -0.060 0.000 2.179 38 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 38 I C 2.327 178.422 176.117 -0.038 0.000 1.088 38 I CA 1.721 62.996 61.300 -0.042 0.000 1.357 38 I CB -0.737 37.235 38.000 -0.046 0.000 1.051 38 I HN 0.176 nan 8.210 nan 0.000 0.409 39 V N 0.170 120.043 119.914 -0.067 0.000 2.913 39 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 39 V C 2.169 178.215 176.094 -0.081 0.000 1.098 39 V CA 1.018 63.272 62.300 -0.076 0.000 1.121 39 V CB -0.360 31.396 31.823 -0.112 0.000 0.714 39 V HN 0.368 nan 8.190 nan 0.000 0.487 40 L N -0.878 120.298 121.223 -0.078 0.000 2.189 40 L HA 0.109 4.449 4.340 -0.001 0.000 0.199 40 L C 2.250 179.134 176.870 0.022 0.000 1.074 40 L CA 1.429 56.224 54.840 -0.076 0.000 0.783 40 L CB -0.360 41.639 42.059 -0.100 0.000 0.955 40 L HN 0.245 nan 8.230 nan 0.000 0.460 41 L N -0.212 121.050 121.223 0.065 0.000 2.141 41 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 41 L C 2.737 179.763 176.870 0.260 0.000 1.094 41 L CA 1.453 56.409 54.840 0.194 0.000 0.763 41 L CB -1.375 40.752 42.059 0.113 0.000 0.908 41 L HN 0.210 nan 8.230 nan 0.000 0.437 42 A N 0.409 123.305 122.820 0.126 0.000 1.825 42 A HA -0.088 4.232 4.320 -0.001 0.000 0.214 42 A C 2.418 180.097 177.584 0.158 0.000 1.206 42 A CA 1.660 53.768 52.037 0.118 0.000 0.609 42 A CB -1.352 17.676 19.000 0.048 0.000 0.851 42 A HN 0.380 nan 8.150 nan 0.000 0.445 43 G N -0.583 108.282 108.800 0.107 0.000 2.475 43 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.220 43 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.220 43 G C 1.764 176.783 174.900 0.198 0.000 1.125 43 G CA 1.529 46.711 45.100 0.135 0.000 0.755 43 G HN 0.497 nan 8.290 nan 0.000 0.565 44 S N 0.346 116.141 115.700 0.159 0.000 2.378 44 S HA -0.164 4.306 4.470 -0.001 0.000 0.221 44 S C 1.844 176.424 174.600 -0.032 0.000 1.037 44 S CA 1.367 59.605 58.200 0.063 0.000 1.069 44 S CB -0.595 62.560 63.200 -0.075 0.000 1.006 44 S HN 0.497 nan 8.310 nan 0.000 0.423 45 Y N 0.905 121.260 120.300 0.092 0.000 2.519 45 Y HA 0.306 4.856 4.550 -0.001 0.000 0.311 45 Y C 1.529 177.471 175.900 0.070 0.000 1.207 45 Y CA -0.089 58.054 58.100 0.071 0.000 1.289 45 Y CB -0.234 38.256 38.460 0.050 0.000 1.059 45 Y HN 0.178 nan 8.280 nan 0.000 0.507 46 L N -1.411 119.922 121.223 0.183 0.000 2.588 46 L HA 0.448 4.787 4.340 -0.001 0.000 0.194 46 L C 1.651 178.598 176.870 0.128 0.000 1.070 46 L CA 0.240 55.169 54.840 0.148 0.000 0.852 46 L CB -0.419 41.721 42.059 0.134 0.000 1.199 46 L HN 0.052 nan 8.230 nan 0.000 0.486 50 A N -0.475 122.376 122.820 0.052 0.000 2.085 50 A HA 0.387 4.707 4.320 -0.001 0.000 0.208 50 A C 1.688 179.277 177.584 0.009 0.000 1.191 50 A CA 0.583 52.657 52.037 0.061 0.000 0.799 50 A CB 0.102 19.188 19.000 0.144 0.000 0.877 50 A HN 0.284 nan 8.150 nan 0.000 0.473 51 E N -0.627 119.560 120.200 -0.022 0.000 2.548 51 E HA 0.085 4.434 4.350 -0.001 0.000 0.206 51 E C 1.435 177.997 176.600 -0.062 0.000 1.005 51 E CA -0.200 56.163 56.400 -0.062 0.000 0.951 51 E CB 0.444 30.075 29.700 -0.115 0.000 1.035 51 E HN 0.392 nan 8.360 nan 0.000 0.470 52 R N 1.163 121.639 120.500 -0.040 0.000 2.073 52 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 52 R C 0.958 177.234 176.300 -0.040 0.000 1.134 52 R CA 1.490 57.569 56.100 -0.035 0.000 0.952 52 R CB -0.379 29.911 30.300 -0.016 0.000 0.850 52 R HN 0.064 nan 8.270 nan 0.000 0.433 53 G N -0.946 107.830 108.800 -0.039 0.000 2.788 53 G HA2 0.705 4.664 3.960 -0.001 0.000 0.327 53 G HA3 0.705 4.664 3.960 -0.001 0.000 0.327 53 G C -1.365 173.507 174.900 -0.048 0.000 1.249 53 G CA 0.227 45.303 45.100 -0.041 0.000 1.063 53 G HN 0.513 nan 8.290 nan 0.000 0.497 54 A N 3.794 126.583 122.820 -0.052 0.000 2.499 54 A HA 0.579 4.898 4.320 -0.001 0.000 0.302 54 A C -2.436 175.110 177.584 -0.063 0.000 0.926 54 A CA -0.677 51.327 52.037 -0.054 0.000 0.584 54 A CB -0.255 18.712 19.000 -0.055 0.000 1.410 54 A HN 0.292 nan 8.150 nan 0.000 0.464 55 P HA 0.006 nan 4.420 nan 0.000 0.224 55 P C 1.041 178.279 177.300 -0.102 0.000 1.138 55 P CA 1.596 64.656 63.100 -0.068 0.000 0.780 55 P CB -0.278 31.391 31.700 -0.052 0.000 0.755 56 G N 0.310 109.043 108.800 -0.112 0.000 2.168 56 G HA2 0.110 4.069 3.960 -0.001 0.000 0.240 56 G HA3 0.110 4.069 3.960 -0.001 0.000 0.240 56 G C 0.787 175.570 174.900 -0.196 0.000 1.080 56 G CA 0.114 45.117 45.100 -0.162 0.000 0.877 56 G HN 0.404 nan 8.290 nan 0.000 0.446 57 A N 2.032 124.674 122.820 -0.297 0.000 2.180 57 A HA 0.198 4.517 4.320 -0.001 0.000 0.287 57 A C 1.690 179.147 177.584 -0.212 0.000 1.417 57 A CA 0.894 52.752 52.037 -0.298 0.000 0.858 57 A CB -0.154 18.559 19.000 -0.478 0.000 1.208 57 A HN 0.879 nan 8.150 nan 0.000 0.522 58 Q N -0.998 118.691 119.800 -0.186 0.000 2.425 58 Q HA 0.118 4.457 4.340 -0.001 0.000 0.213 58 Q C 0.689 176.616 176.000 -0.121 0.000 0.950 58 Q CA 0.416 56.142 55.803 -0.130 0.000 0.979 58 Q CB -0.654 28.019 28.738 -0.109 0.000 0.997 58 Q HN 0.641 nan 8.270 nan 0.000 0.509 59 L N -0.547 120.577 121.223 -0.165 0.000 2.307 59 L HA -0.038 4.301 4.340 -0.001 0.000 0.211 59 L C 2.226 179.027 176.870 -0.114 0.000 1.099 59 L CA 0.408 55.152 54.840 -0.160 0.000 0.816 59 L CB -0.405 41.489 42.059 -0.276 0.000 0.952 59 L HN 0.490 nan 8.230 nan 0.000 0.455 60 I N -2.884 117.622 120.570 -0.107 0.000 2.874 60 I HA -0.130 4.040 4.170 -0.001 0.000 0.271 60 I C 0.919 177.002 176.117 -0.057 0.000 1.263 60 I CA 0.622 61.876 61.300 -0.077 0.000 1.443 60 I CB -2.706 35.252 38.000 -0.069 0.000 1.100 60 I HN 0.266 nan 8.210 nan 0.000 0.480 61 T N -1.346 113.173 114.554 -0.057 0.000 2.859 61 T HA 0.656 5.005 4.350 -0.001 0.000 0.281 61 T C 1.003 175.668 174.700 -0.058 0.000 1.005 61 T CA 0.218 62.291 62.100 -0.044 0.000 1.025 61 T CB 1.216 70.064 68.868 -0.033 0.000 0.977 61 T HN 0.581 nan 8.240 nan 0.000 0.458 62 Y N 2.332 122.584 120.300 -0.080 0.000 2.184 62 Y HA 0.100 4.650 4.550 -0.001 0.000 0.290 62 Y C -0.198 175.602 175.900 -0.167 0.000 1.129 62 Y CA 1.332 59.310 58.100 -0.203 0.000 1.144 62 Y CB -2.571 35.746 38.460 -0.238 0.000 0.995 62 Y HN 0.661 nan 8.280 nan 0.000 0.513 63 P HA -0.131 nan 4.420 nan 0.000 0.221 63 P C 1.834 179.190 177.300 0.093 0.000 1.150 63 P CA 2.212 65.329 63.100 0.028 0.000 0.800 63 P CB -0.393 31.329 31.700 0.037 0.000 0.787 64 R N 1.050 121.587 120.500 0.062 0.000 2.088 64 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 64 R C 2.595 179.028 176.300 0.221 0.000 1.136 64 R CA 2.341 58.508 56.100 0.110 0.000 0.926 64 R CB -2.033 28.282 30.300 0.026 0.000 0.837 64 R HN 0.285 nan 8.270 nan 0.000 0.429 65 A N 1.280 124.182 122.820 0.137 0.000 1.903 65 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 65 A C 2.410 180.171 177.584 0.294 0.000 1.191 65 A CA 1.981 54.164 52.037 0.242 0.000 0.638 65 A CB -0.633 18.429 19.000 0.104 0.000 0.823 65 A HN 0.715 nan 8.150 nan 0.000 0.451 66 L N -0.764 120.538 121.223 0.132 0.000 2.051 66 L HA -0.219 4.120 4.340 -0.001 0.000 0.214 66 L C 2.214 179.187 176.870 0.171 0.000 1.076 66 L CA 2.902 57.808 54.840 0.110 0.000 0.758 66 L CB -1.309 40.806 42.059 0.093 0.000 0.890 66 L HN 0.819 nan 8.230 nan 0.000 0.433 67 W N -0.128 121.242 121.300 0.116 0.000 2.407 67 W HA -0.245 4.415 4.660 -0.001 0.000 0.305 67 W C 2.484 179.159 176.519 0.260 0.000 1.196 67 W CA 1.418 58.856 57.345 0.155 0.000 1.311 67 W CB -1.003 28.544 29.460 0.145 0.000 1.135 67 W HN 0.422 nan 8.180 nan 0.000 0.514 68 W N 2.865 124.247 121.300 0.137 0.000 2.292 68 W HA -0.349 4.311 4.660 -0.001 0.000 0.330 68 W C 2.827 179.306 176.519 -0.068 0.000 1.264 68 W CA 4.018 61.453 57.345 0.149 0.000 1.235 68 W CB -0.977 28.595 29.460 0.187 0.000 1.164 68 W HN -0.051 nan 8.180 nan 0.000 0.461 69 S N 0.403 115.821 115.700 -0.470 0.000 2.400 69 S HA -0.321 4.149 4.470 -0.001 0.000 0.234 69 S C 1.833 176.094 174.600 -0.565 0.000 1.049 69 S CA 2.163 59.891 58.200 -0.788 0.000 1.039 69 S CB -1.498 61.429 63.200 -0.455 0.000 0.856 69 S HN 0.272 nan 8.310 nan 0.000 0.465 70 V N 2.779 122.423 119.914 -0.449 0.000 2.233 70 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 70 V C 3.292 179.057 176.094 -0.548 0.000 1.050 70 V CA 2.524 64.547 62.300 -0.462 0.000 1.010 70 V CB -1.820 29.706 31.823 -0.495 0.000 0.637 70 V HN 0.789 nan 8.190 nan 0.000 0.444 71 E N 0.093 119.840 120.200 -0.755 0.000 2.021 71 E HA -0.360 3.989 4.350 -0.001 0.000 0.200 71 E C 2.133 178.393 176.600 -0.567 0.000 1.015 71 E CA 2.710 58.672 56.400 -0.729 0.000 0.824 71 E CB -1.720 27.304 29.700 -1.128 0.000 0.762 71 E HN 0.715 nan 8.360 nan 0.000 0.454 72 T N 0.703 114.885 114.554 -0.620 0.000 2.649 72 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 72 T C 2.323 176.792 174.700 -0.385 0.000 1.036 72 T CA 2.601 64.385 62.100 -0.528 0.000 1.157 72 T CB -0.804 67.550 68.868 -0.857 0.000 0.861 72 T HN 0.755 nan 8.240 nan 0.000 0.445 73 A N 1.773 124.351 122.820 -0.404 0.000 1.927 73 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 73 A C 2.442 179.935 177.584 -0.150 0.000 1.185 73 A CA 2.356 54.214 52.037 -0.299 0.000 0.639 73 A CB -1.295 17.512 19.000 -0.322 0.000 0.820 73 A HN 0.672 nan 8.150 nan 0.000 0.451 74 T N -3.651 110.833 114.554 -0.117 0.000 3.194 74 T HA 0.234 4.583 4.350 -0.001 0.000 0.251 74 T C 0.813 175.489 174.700 -0.039 0.000 1.132 74 T CA 1.045 63.170 62.100 0.042 0.000 1.028 74 T CB -0.415 68.438 68.868 -0.026 0.000 0.976 74 T HN 0.939 nan 8.240 nan 0.000 0.535 75 T N 0.927 115.421 114.554 -0.101 0.000 4.146 75 T HA -0.235 4.114 4.350 -0.001 0.000 0.336 75 T C 1.020 175.651 174.700 -0.116 0.000 0.762 75 T CA 0.760 62.802 62.100 -0.097 0.000 1.914 75 T CB -2.261 66.581 68.868 -0.043 0.000 1.897 75 T HN 0.566 nan 8.240 nan 0.000 0.862 76 V N -0.662 119.140 119.914 -0.187 0.000 2.239 76 V HA 0.446 4.565 4.120 -0.001 0.000 0.236 76 V C 2.405 178.402 176.094 -0.161 0.000 1.040 76 V CA 1.184 63.369 62.300 -0.193 0.000 0.996 76 V CB -1.455 30.189 31.823 -0.298 0.000 0.640 76 V HN 1.887 nan 8.190 nan 0.000 0.456 77 G N 0.218 108.863 108.800 -0.258 0.000 2.414 77 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.256 77 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.256 77 G C 0.163 175.125 174.900 0.103 0.000 1.128 77 G CA 0.425 45.490 45.100 -0.059 0.000 0.944 77 G HN 0.945 nan 8.290 nan 0.000 0.500 78 Y N -2.062 118.309 120.300 0.119 0.000 2.030 78 Y HA 0.045 4.595 4.550 -0.001 0.000 0.272 78 Y C 2.494 178.474 175.900 0.132 0.000 1.185 78 Y CA 1.274 59.457 58.100 0.138 0.000 1.120 78 Y CB -0.633 37.949 38.460 0.203 0.000 0.955 78 Y HN 1.503 nan 8.280 nan 0.000 0.495 79 G N 0.170 109.334 108.800 0.606 0.000 2.278 79 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.210 79 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.210 79 G C 0.775 175.828 174.900 0.254 0.000 1.000 79 G CA 0.344 45.640 45.100 0.327 0.000 0.635 79 G HN 0.586 nan 8.290 nan 0.000 0.495 80 D N 0.740 121.184 120.400 0.074 0.000 2.172 80 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 80 D C 1.130 177.411 176.300 -0.032 0.000 0.999 80 D CA 1.709 55.672 54.000 -0.061 0.000 0.856 80 D CB 0.049 40.696 40.800 -0.256 0.000 0.934 80 D HN 0.590 nan 8.370 nan 0.000 0.453 81 L N -2.060 119.166 121.223 0.004 0.000 2.397 81 L HA 0.554 4.893 4.340 -0.001 0.000 0.251 81 L C -1.393 175.594 176.870 0.195 0.000 1.064 81 L CA -1.430 53.396 54.840 -0.023 0.000 0.859 81 L CB 2.364 44.358 42.059 -0.108 0.000 1.468 81 L HN 0.160 nan 8.230 nan 0.000 0.411 82 Y N -1.376 118.811 120.300 -0.189 0.000 2.575 82 Y HA 0.383 4.933 4.550 -0.001 0.000 0.346 82 Y C -3.192 172.500 175.900 -0.346 0.000 1.260 82 Y CA -1.905 56.026 58.100 -0.283 0.000 1.317 82 Y CB 0.063 38.503 38.460 -0.033 0.000 1.352 82 Y HN 0.220 nan 8.280 nan 0.000 0.492 83 P HA 0.190 nan 4.420 nan 0.000 0.276 83 P C 0.098 177.375 177.300 -0.038 0.000 1.243 83 P CA -0.192 62.733 63.100 -0.292 0.000 0.768 83 P CB 2.331 33.824 31.700 -0.345 0.000 0.856 84 V N 2.168 122.044 119.914 -0.063 0.000 3.085 84 V HA -0.007 4.113 4.120 -0.001 0.000 0.245 84 V C 1.021 177.137 176.094 0.038 0.000 1.114 84 V CA 1.139 63.457 62.300 0.030 0.000 1.108 84 V CB -0.715 31.099 31.823 -0.015 0.000 0.798 84 V HN 0.520 nan 8.190 nan 0.000 0.471 85 T N 2.384 116.945 114.554 0.012 0.000 2.908 85 T HA 0.039 4.388 4.350 -0.001 0.000 0.301 85 T C 1.129 175.910 174.700 0.135 0.000 1.019 85 T CA 0.054 62.182 62.100 0.045 0.000 1.152 85 T CB 0.951 69.838 68.868 0.031 0.000 0.966 85 T HN 0.107 nan 8.240 nan 0.000 0.540 86 L N 2.880 124.204 121.223 0.168 0.000 2.064 86 L HA -0.138 4.202 4.340 -0.001 0.000 0.216 86 L C 2.023 179.209 176.870 0.527 0.000 1.077 86 L CA 1.818 56.850 54.840 0.321 0.000 0.766 86 L CB -0.656 41.610 42.059 0.344 0.000 0.890 86 L HN 0.775 nan 8.230 nan 0.000 0.435 87 W N -1.129 120.179 121.300 0.012 0.000 2.441 87 W HA -0.049 4.610 4.660 -0.001 0.000 0.302 87 W C 2.259 178.795 176.519 0.028 0.000 1.191 87 W CA 0.467 57.824 57.345 0.020 0.000 1.327 87 W CB -0.557 28.912 29.460 0.015 0.000 1.128 87 W HN 0.350 nan 8.180 nan 0.000 0.522 88 G N 0.886 109.828 108.800 0.237 0.000 2.469 88 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 88 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 88 G C 1.526 176.486 174.900 0.100 0.000 1.150 88 G CA 0.839 46.001 45.100 0.103 0.000 0.763 88 G HN 0.135 nan 8.290 nan 0.000 0.561 89 R N -0.016 120.553 120.500 0.114 0.000 2.122 89 R HA -0.105 4.235 4.340 -0.001 0.000 0.236 89 R C 2.699 179.070 176.300 0.119 0.000 1.129 89 R CA 1.576 57.751 56.100 0.124 0.000 0.925 89 R CB -0.983 29.392 30.300 0.124 0.000 0.850 89 R HN 0.374 nan 8.270 nan 0.000 0.431 90 L N 0.496 121.759 121.223 0.066 0.000 1.990 90 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 90 L C 2.654 179.540 176.870 0.028 0.000 1.072 90 L CA 1.408 56.243 54.840 -0.007 0.000 0.755 90 L CB -0.873 41.092 42.059 -0.158 0.000 0.889 90 L HN 0.016 nan 8.230 nan 0.000 0.432 91 V N 0.209 120.155 119.914 0.054 0.000 2.250 91 V HA -0.414 3.706 4.120 -0.001 0.000 0.253 91 V C 2.802 179.005 176.094 0.182 0.000 1.065 91 V CA 2.044 64.407 62.300 0.106 0.000 1.039 91 V CB -1.289 30.637 31.823 0.172 0.000 0.647 91 V HN 0.561 nan 8.190 nan 0.000 0.446 92 A N -0.128 122.897 122.820 0.342 0.000 1.863 92 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 92 A C 2.375 180.046 177.584 0.143 0.000 1.233 92 A CA 2.884 55.183 52.037 0.437 0.000 0.655 92 A CB -1.252 18.091 19.000 0.572 0.000 0.839 92 A HN 0.329 nan 8.150 nan 0.000 0.454 93 V N -0.637 119.344 119.914 0.111 0.000 2.280 93 V HA -0.365 3.754 4.120 -0.001 0.000 0.258 93 V C 2.573 178.665 176.094 -0.004 0.000 1.081 93 V CA 2.494 64.817 62.300 0.038 0.000 1.070 93 V CB -0.925 30.912 31.823 0.024 0.000 0.666 93 V HN 0.427 nan 8.190 nan 0.000 0.450 94 V N -1.151 118.760 119.914 -0.005 0.000 2.261 94 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 94 V C 2.330 178.385 176.094 -0.064 0.000 1.047 94 V CA 2.108 64.389 62.300 -0.032 0.000 1.015 94 V CB -0.324 31.483 31.823 -0.025 0.000 0.642 94 V HN 0.454 nan 8.190 nan 0.000 0.446 95 V N 0.132 119.997 119.914 -0.081 0.000 2.626 95 V HA -0.257 3.863 4.120 -0.001 0.000 0.252 95 V C 2.145 178.110 176.094 -0.215 0.000 1.067 95 V CA 2.314 64.509 62.300 -0.175 0.000 1.081 95 V CB -0.170 31.486 31.823 -0.279 0.000 0.686 95 V HN 0.624 nan 8.190 nan 0.000 0.468 96 M N -0.791 118.708 119.600 -0.168 0.000 2.248 96 M HA 0.028 4.507 4.480 -0.001 0.000 0.265 96 M C 2.134 178.370 176.300 -0.107 0.000 1.079 96 M CA 1.865 57.075 55.300 -0.151 0.000 1.150 96 M CB -1.155 31.382 32.600 -0.104 0.000 1.366 96 M HN 0.126 nan 8.290 nan 0.000 0.433 97 V N 1.079 120.945 119.914 -0.079 0.000 2.332 97 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 97 V C 2.486 178.528 176.094 -0.087 0.000 1.055 97 V CA 2.220 64.481 62.300 -0.065 0.000 1.038 97 V CB -0.921 30.873 31.823 -0.048 0.000 0.651 97 V HN 0.464 nan 8.190 nan 0.000 0.450 98 A N 0.617 123.369 122.820 -0.113 0.000 1.859 98 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 98 A C 2.250 179.719 177.584 -0.191 0.000 1.209 98 A CA 2.249 54.202 52.037 -0.141 0.000 0.639 98 A CB -1.710 17.197 19.000 -0.155 0.000 0.835 98 A HN 1.002 nan 8.150 nan 0.000 0.450 99 G N -1.127 107.529 108.800 -0.239 0.000 3.234 99 G HA2 0.321 4.281 3.960 -0.001 0.000 0.221 99 G HA3 0.321 4.281 3.960 -0.001 0.000 0.221 99 G C 0.914 175.700 174.900 -0.189 0.000 1.229 99 G CA 0.740 45.623 45.100 -0.361 0.000 0.909 99 G HN 0.658 nan 8.290 nan 0.000 0.510 100 I N -3.609 116.918 120.570 -0.073 0.000 3.570 100 I HA 0.166 4.335 4.170 -0.001 0.000 0.270 100 I C 2.354 178.491 176.117 0.032 0.000 1.162 100 I CA 0.322 61.654 61.300 0.053 0.000 1.413 100 I CB -0.559 37.459 38.000 0.030 0.000 1.437 100 I HN -0.095 nan 8.210 nan 0.000 0.457 101 T N 1.560 116.101 114.554 -0.022 0.000 2.620 101 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 101 T C 2.191 176.866 174.700 -0.041 0.000 1.044 101 T CA 3.108 65.191 62.100 -0.029 0.000 1.161 101 T CB -0.403 68.438 68.868 -0.046 0.000 0.862 101 T HN 0.637 nan 8.240 nan 0.000 0.438 102 S N -0.042 115.594 115.700 -0.105 0.000 2.383 102 S HA -0.094 4.375 4.470 -0.001 0.000 0.229 102 S C 1.867 176.407 174.600 -0.101 0.000 1.030 102 S CA 1.225 59.328 58.200 -0.161 0.000 1.002 102 S CB -0.777 62.242 63.200 -0.302 0.000 0.829 102 S HN 0.450 nan 8.310 nan 0.000 0.467 103 F N 2.493 122.392 119.950 -0.084 0.000 2.187 103 F HA 0.311 4.838 4.527 -0.001 0.000 0.295 103 F C 2.803 178.561 175.800 -0.071 0.000 1.091 103 F CA 0.101 58.050 58.000 -0.086 0.000 1.308 103 F CB -1.335 37.614 39.000 -0.086 0.000 1.030 103 F HN 0.358 nan 8.300 nan 0.000 0.487 104 G N -0.202 108.682 108.800 0.140 0.000 2.479 104 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 104 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 104 G C 1.788 176.714 174.900 0.043 0.000 1.115 104 G CA 0.831 45.969 45.100 0.063 0.000 0.757 104 G HN 0.317 nan 8.290 nan 0.000 0.560 105 L N 0.421 121.666 121.223 0.036 0.000 1.988 105 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 105 L C 3.065 179.938 176.870 0.005 0.000 1.071 105 L CA 1.269 56.117 54.840 0.014 0.000 0.744 105 L CB -0.369 41.680 42.059 -0.016 0.000 0.893 105 L HN 0.105 nan 8.230 nan 0.000 0.433 106 V N -1.088 118.823 119.914 -0.005 0.000 2.278 106 V HA -0.389 3.730 4.120 -0.001 0.000 0.251 106 V C 2.399 178.472 176.094 -0.035 0.000 1.062 106 V CA 2.490 64.760 62.300 -0.050 0.000 1.038 106 V CB -1.556 30.265 31.823 -0.004 0.000 0.646 106 V HN 0.537 nan 8.190 nan 0.000 0.447 107 T N 0.101 114.651 114.554 -0.008 0.000 2.833 107 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 107 T C 1.970 176.684 174.700 0.024 0.000 1.054 107 T CA 1.546 63.638 62.100 -0.012 0.000 1.135 107 T CB -0.354 68.505 68.868 -0.015 0.000 0.869 107 T HN 0.621 nan 8.240 nan 0.000 0.466 108 A N 1.074 123.922 122.820 0.047 0.000 1.930 108 A HA 0.409 4.728 4.320 -0.001 0.000 0.215 108 A C 2.603 180.282 177.584 0.157 0.000 1.176 108 A CA 1.303 53.390 52.037 0.084 0.000 0.632 108 A CB -0.857 18.186 19.000 0.072 0.000 0.819 108 A HN 0.469 nan 8.150 nan 0.000 0.445 109 A N -0.397 122.523 122.820 0.167 0.000 1.933 109 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 109 A C 1.975 179.825 177.584 0.444 0.000 1.175 109 A CA 1.587 53.832 52.037 0.347 0.000 0.628 109 A CB -0.508 18.544 19.000 0.087 0.000 0.814 109 A HN 0.372 nan 8.150 nan 0.000 0.444 110 L N -0.339 121.001 121.223 0.195 0.000 2.012 110 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 110 L C 2.975 179.903 176.870 0.097 0.000 1.073 110 L CA 2.023 56.924 54.840 0.102 0.000 0.748 110 L CB -1.083 40.926 42.059 -0.083 0.000 0.891 110 L HN 0.405 nan 8.230 nan 0.000 0.431 111 A N -1.124 121.768 122.820 0.120 0.000 1.898 111 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 111 A C 2.369 180.079 177.584 0.210 0.000 1.181 111 A CA 2.179 54.308 52.037 0.155 0.000 0.620 111 A CB -1.069 18.002 19.000 0.118 0.000 0.819 111 A HN 0.540 nan 8.150 nan 0.000 0.442 112 T N -4.981 109.704 114.554 0.219 0.000 2.915 112 T HA -0.190 4.160 4.350 -0.001 0.000 0.269 112 T C 1.611 176.409 174.700 0.163 0.000 1.071 112 T CA 1.349 63.524 62.100 0.126 0.000 1.132 112 T CB -0.391 68.489 68.868 0.020 0.000 0.878 112 T HN 0.573 nan 8.240 nan 0.000 0.479 113 W N 0.461 121.855 121.300 0.157 0.000 2.418 113 W HA 0.255 4.914 4.660 -0.001 0.000 0.292 113 W C 1.496 178.135 176.519 0.200 0.000 1.213 113 W CA -0.250 57.172 57.345 0.128 0.000 1.283 113 W CB -0.358 29.205 29.460 0.172 0.000 1.119 113 W HN 0.131 nan 8.180 nan 0.000 0.542 114 F N -0.518 119.498 119.950 0.109 0.000 2.293 114 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 114 F C 2.149 177.878 175.800 -0.118 0.000 1.086 114 F CA 0.893 58.858 58.000 -0.059 0.000 1.375 114 F CB -1.127 37.911 39.000 0.063 0.000 1.045 114 F HN -0.300 nan 8.300 nan 0.000 0.516 115 V N -1.001 118.982 119.914 0.114 0.000 2.878 115 V HA -0.029 4.090 4.120 -0.001 0.000 0.250 115 V C 2.601 178.655 176.094 -0.067 0.000 1.075 115 V CA 1.300 63.605 62.300 0.008 0.000 1.096 115 V CB -0.911 30.926 31.823 0.024 0.000 0.724 115 V HN 0.357 nan 8.190 nan 0.000 0.467 116 G N 0.263 109.003 108.800 -0.100 0.000 2.469 116 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.220 116 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.220 116 G C 1.659 176.456 174.900 -0.172 0.000 1.136 116 G CA 1.103 46.114 45.100 -0.148 0.000 0.759 116 G HN 0.432 nan 8.290 nan 0.000 0.562 117 R N 0.149 120.514 120.500 -0.224 0.000 2.312 117 R HA 0.194 4.534 4.340 -0.001 0.000 0.205 117 R C 1.989 178.191 176.300 -0.162 0.000 0.904 117 R CA 0.651 56.622 56.100 -0.214 0.000 1.052 117 R CB -0.135 29.986 30.300 -0.297 0.000 1.014 117 R HN 0.313 nan 8.270 nan 0.000 0.503 118 E N 0.957 121.073 120.200 -0.139 0.000 2.418 118 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 118 E C 0.106 176.655 176.600 -0.085 0.000 1.026 118 E CA 0.242 56.575 56.400 -0.111 0.000 0.862 118 E CB -0.085 29.561 29.700 -0.089 0.000 0.799 118 E HN 0.481 nan 8.360 nan 0.000 0.518 119 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 119 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481