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 3gi7_1_B DATA FIRST_RESID 37 DATA SEQUENCE DQQTFACAAF NKQVAERELQ SAYDELIERX RDQFGDEAGL XSRIEAAEKV DATA SEQUENCE WSQLRDADcK VETHAEQPGS NAYQIAWNSc IAQRSDERAE YLRSLGSQ 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.353 176.300 0.088 0.000 2.045 37 D CA 0.000 54.034 54.000 0.057 0.000 0.868 37 D CB 0.000 40.832 40.800 0.053 0.000 0.688 38 Q N 1.040 120.873 119.800 0.055 0.000 2.135 38 Q HA -0.243 4.089 4.340 -0.012 0.000 0.204 38 Q C 2.335 178.412 176.000 0.129 0.000 0.981 38 Q CA 2.937 58.779 55.803 0.066 0.000 0.856 38 Q CB -0.391 28.358 28.738 0.020 0.000 0.902 38 Q HN 0.732 nan 8.270 nan 0.000 0.425 39 Q N -0.293 119.560 119.800 0.088 0.000 2.083 39 Q HA -0.154 4.178 4.340 -0.012 0.000 0.198 39 Q C 2.209 178.265 176.000 0.093 0.000 0.969 39 Q CA 1.947 57.795 55.803 0.075 0.000 0.838 39 Q CB -1.420 27.341 28.738 0.037 0.000 0.900 39 Q HN 0.723 nan 8.270 nan 0.000 0.436 40 T N 0.213 114.827 114.554 0.100 0.000 2.684 40 T HA -0.105 4.238 4.350 -0.012 0.000 0.267 40 T C 1.581 176.355 174.700 0.124 0.000 1.036 40 T CA 1.342 63.499 62.100 0.095 0.000 1.148 40 T CB -0.467 68.455 68.868 0.090 0.000 0.863 40 T HN 0.557 nan 8.240 nan 0.000 0.436 41 F N 1.911 121.886 119.950 0.041 0.000 2.075 41 F HA -0.033 4.479 4.527 -0.024 0.000 0.297 41 F C 2.513 178.353 175.800 0.067 0.000 1.113 41 F CA 1.256 59.288 58.000 0.054 0.000 1.218 41 F CB -0.541 38.487 39.000 0.048 0.000 0.984 41 F HN 0.141 nan 8.300 nan 0.000 0.472 42 A N -0.704 122.306 122.820 0.317 0.000 1.902 42 A HA -0.214 4.099 4.320 -0.012 0.000 0.217 42 A C 2.281 179.939 177.584 0.124 0.000 1.181 42 A CA 1.785 53.954 52.037 0.219 0.000 0.623 42 A CB -1.636 17.466 19.000 0.170 0.000 0.818 42 A HN 0.580 nan 8.150 nan 0.000 0.443 43 C N -1.117 118.234 119.300 0.085 0.000 2.440 43 C HA 0.145 4.597 4.460 -0.012 0.000 0.278 43 C C 3.302 178.347 174.990 0.092 0.000 1.295 43 C CA 0.528 59.601 59.018 0.091 0.000 1.738 43 C CB -1.301 26.469 27.740 0.051 0.000 1.987 43 C HN 0.704 nan 8.230 nan 0.000 0.492 44 A N 0.785 123.611 122.820 0.010 0.000 1.902 44 A HA 0.026 4.339 4.320 -0.012 0.000 0.217 44 A C 2.369 179.925 177.584 -0.046 0.000 1.181 44 A CA 2.146 54.160 52.037 -0.038 0.000 0.623 44 A CB -0.902 18.035 19.000 -0.106 0.000 0.818 44 A HN 0.564 nan 8.150 nan 0.000 0.443 45 A N -1.431 121.337 122.820 -0.087 0.000 1.902 45 A HA -0.033 4.279 4.320 -0.012 0.000 0.217 45 A C 2.085 179.704 177.584 0.059 0.000 1.181 45 A CA 1.542 53.552 52.037 -0.046 0.000 0.623 45 A CB -0.700 18.258 19.000 -0.070 0.000 0.818 45 A HN 0.630 nan 8.150 nan 0.000 0.443 46 F N 1.099 121.036 119.950 -0.020 0.000 2.146 46 F HA -0.185 4.353 4.527 0.019 0.000 0.298 46 F C 2.087 177.886 175.800 -0.001 0.000 1.096 46 F CA 1.916 59.917 58.000 0.002 0.000 1.275 46 F CB -0.242 38.765 39.000 0.012 0.000 1.008 46 F HN 0.343 nan 8.300 nan 0.000 0.480 47 N N 0.746 119.532 118.700 0.142 0.000 2.104 47 N HA -0.251 4.482 4.740 -0.012 0.000 0.190 47 N C 1.994 177.478 175.510 -0.044 0.000 1.024 47 N CA 1.533 54.611 53.050 0.046 0.000 0.853 47 N CB -0.359 38.165 38.487 0.061 0.000 1.008 47 N HN 0.163 nan 8.380 nan 0.000 0.424 48 K N 0.691 121.067 120.400 -0.040 0.000 2.026 48 K HA -0.157 4.156 4.320 -0.012 0.000 0.208 48 K C 1.809 178.363 176.600 -0.077 0.000 1.048 48 K CA 1.446 57.705 56.287 -0.047 0.000 0.929 48 K CB -0.234 32.250 32.500 -0.026 0.000 0.713 48 K HN 0.442 nan 8.250 nan 0.000 0.439 49 Q N 0.160 119.879 119.800 -0.136 0.000 2.061 49 Q HA -0.132 4.201 4.340 -0.012 0.000 0.204 49 Q C 2.206 178.075 176.000 -0.218 0.000 0.984 49 Q CA 1.699 57.392 55.803 -0.183 0.000 0.846 49 Q CB -0.099 28.478 28.738 -0.269 0.000 0.902 49 Q HN 0.116 nan 8.270 nan 0.000 0.421 50 V N 1.012 120.743 119.914 -0.304 0.000 2.295 50 V HA -0.290 3.823 4.120 -0.012 0.000 0.246 50 V C 2.297 178.327 176.094 -0.106 0.000 1.049 50 V CA 1.848 64.013 62.300 -0.225 0.000 1.024 50 V CB -1.038 30.662 31.823 -0.205 0.000 0.648 50 V HN 0.411 nan 8.190 nan 0.000 0.447 51 A N -0.481 122.295 122.820 -0.075 0.000 1.933 51 A HA -0.248 4.064 4.320 -0.012 0.000 0.218 51 A C 2.182 179.753 177.584 -0.022 0.000 1.175 51 A CA 1.912 53.929 52.037 -0.034 0.000 0.628 51 A CB -0.454 18.536 19.000 -0.016 0.000 0.814 51 A HN 0.639 nan 8.150 nan 0.000 0.444 52 E N -0.942 119.244 120.200 -0.023 0.000 2.152 52 E HA -0.132 4.211 4.350 -0.012 0.000 0.192 52 E C 2.351 178.940 176.600 -0.017 0.000 0.983 52 E CA 0.930 57.329 56.400 -0.001 0.000 0.818 52 E CB -0.117 29.589 29.700 0.010 0.000 0.758 52 E HN 0.471 nan 8.360 nan 0.000 0.467 53 R N 1.168 121.643 120.500 -0.042 0.000 2.075 53 R HA -0.132 4.201 4.340 -0.012 0.000 0.232 53 R C 1.804 178.090 176.300 -0.024 0.000 1.126 53 R CA 1.697 57.775 56.100 -0.037 0.000 0.963 53 R CB -0.522 29.742 30.300 -0.059 0.000 0.858 53 R HN 0.355 nan 8.270 nan 0.000 0.435 54 E N 0.176 120.359 120.200 -0.028 0.000 2.106 54 E HA -0.132 4.211 4.350 -0.012 0.000 0.192 54 E C 2.107 178.696 176.600 -0.018 0.000 0.984 54 E CA 1.359 57.747 56.400 -0.021 0.000 0.806 54 E CB -0.233 29.454 29.700 -0.022 0.000 0.750 54 E HN 0.248 nan 8.360 nan 0.000 0.458 55 L N 1.368 122.578 121.223 -0.022 0.000 2.046 55 L HA -0.214 4.119 4.340 -0.012 0.000 0.208 55 L C 2.392 179.264 176.870 0.004 0.000 1.077 55 L CA 1.872 56.691 54.840 -0.035 0.000 0.747 55 L CB -0.522 41.503 42.059 -0.057 0.000 0.896 55 L HN -0.006 nan 8.230 nan 0.000 0.432 56 Q N -0.731 119.074 119.800 0.008 0.000 2.084 56 Q HA -0.203 4.129 4.340 -0.012 0.000 0.202 56 Q C 2.494 178.540 176.000 0.075 0.000 0.978 56 Q CA 2.184 58.007 55.803 0.035 0.000 0.844 56 Q CB -0.563 28.180 28.738 0.008 0.000 0.898 56 Q HN 0.624 nan 8.270 nan 0.000 0.426 57 S N -0.804 114.917 115.700 0.035 0.000 2.368 57 S HA -0.139 4.324 4.470 -0.012 0.000 0.225 57 S C 1.947 176.560 174.600 0.022 0.000 1.030 57 S CA 1.365 59.581 58.200 0.027 0.000 0.999 57 S CB -0.582 62.621 63.200 0.006 0.000 0.844 57 S HN 0.549 nan 8.310 nan 0.000 0.459 58 A N 0.090 122.918 122.820 0.012 0.000 1.902 58 A HA -0.046 4.267 4.320 -0.012 0.000 0.217 58 A C 2.050 179.628 177.584 -0.011 0.000 1.181 58 A CA 1.659 53.687 52.037 -0.015 0.000 0.623 58 A CB -1.287 17.690 19.000 -0.038 0.000 0.818 58 A HN 0.777 nan 8.150 nan 0.000 0.443 59 Y N 1.109 121.363 120.300 -0.076 0.000 2.114 59 Y HA -0.245 4.297 4.550 -0.012 0.000 0.284 59 Y C 1.962 177.835 175.900 -0.044 0.000 1.143 59 Y CA 2.193 60.252 58.100 -0.067 0.000 1.135 59 Y CB -0.147 38.279 38.460 -0.057 0.000 0.980 59 Y HN 0.350 nan 8.280 nan 0.000 0.499 60 D N 0.112 120.589 120.400 0.128 0.000 2.117 60 D HA -0.171 4.462 4.640 -0.012 0.000 0.197 60 D C 1.948 178.217 176.300 -0.050 0.000 0.987 60 D CA 1.776 55.806 54.000 0.051 0.000 0.829 60 D CB -0.277 40.573 40.800 0.083 0.000 0.961 60 D HN 0.588 nan 8.370 nan 0.000 0.460 61 E N 0.009 120.179 120.200 -0.050 0.000 2.106 61 E HA -0.119 4.223 4.350 -0.012 0.000 0.192 61 E C 2.066 178.605 176.600 -0.102 0.000 0.984 61 E CA 0.100 56.462 56.400 -0.063 0.000 0.806 61 E CB -0.035 29.636 29.700 -0.048 0.000 0.750 61 E HN 0.102 nan 8.360 nan 0.000 0.458 62 L N 1.425 122.555 121.223 -0.154 0.000 2.012 62 L HA -0.210 4.123 4.340 -0.012 0.000 0.210 62 L C 2.035 178.790 176.870 -0.191 0.000 1.073 62 L CA 1.585 56.311 54.840 -0.191 0.000 0.748 62 L CB -0.385 41.513 42.059 -0.269 0.000 0.891 62 L HN 0.101 nan 8.230 nan 0.000 0.431 63 I N 0.001 120.413 120.570 -0.263 0.000 2.163 63 I HA -0.315 3.848 4.170 -0.012 0.000 0.243 63 I C 2.583 178.645 176.117 -0.092 0.000 1.085 63 I CA 1.810 62.994 61.300 -0.195 0.000 1.347 63 I CB -1.279 36.598 38.000 -0.204 0.000 1.044 63 I HN 0.564 nan 8.210 nan 0.000 0.408 64 E N 0.946 121.100 120.200 -0.077 0.000 2.051 64 E HA -0.177 4.165 4.350 -0.012 0.000 0.192 64 E C 1.414 177.987 176.600 -0.045 0.000 0.991 64 E CA 0.590 56.962 56.400 -0.047 0.000 0.799 64 E CB 0.207 29.882 29.700 -0.041 0.000 0.748 64 E HN 0.383 nan 8.360 nan 0.000 0.449 68 D N 1.658 122.035 120.400 -0.039 0.000 2.123 68 D HA -0.199 4.433 4.640 -0.012 0.000 0.196 68 D C 1.622 177.835 176.300 -0.145 0.000 0.992 68 D CA 1.430 55.385 54.000 -0.076 0.000 0.833 68 D CB 0.093 40.847 40.800 -0.076 0.000 0.954 68 D HN 0.276 nan 8.370 nan 0.000 0.455 69 Q N -1.535 118.123 119.800 -0.237 0.000 2.302 69 Q HA 0.007 4.339 4.340 -0.012 0.000 0.202 69 Q C 0.760 176.325 176.000 -0.724 0.000 0.936 69 Q CA 0.571 56.044 55.803 -0.552 0.000 0.886 69 Q CB 0.317 28.563 28.738 -0.819 0.000 0.986 69 Q HN 0.240 nan 8.270 nan 0.000 0.487 70 F N -1.351 118.581 119.950 -0.031 0.000 2.746 70 F HA 0.332 4.851 4.527 -0.013 0.000 0.320 70 F C 1.099 176.886 175.800 -0.022 0.000 1.097 70 F CA 0.345 58.329 58.000 -0.026 0.000 1.195 70 F CB 0.779 39.761 39.000 -0.029 0.000 1.056 70 F HN 0.125 nan 8.300 nan 0.000 0.562 71 G N 1.045 109.904 108.800 0.099 0.000 2.552 71 G HA2 -0.256 3.696 3.960 -0.012 0.000 0.265 71 G HA3 -0.256 3.696 3.960 -0.012 0.000 0.265 71 G C 0.227 175.167 174.900 0.067 0.000 1.234 71 G CA -0.028 45.106 45.100 0.058 0.000 0.944 71 G HN 0.476 nan 8.290 nan 0.000 0.568 72 D N 0.669 121.096 120.400 0.045 0.000 2.934 72 D HA 0.509 5.141 4.640 -0.012 0.000 0.237 72 D C 0.756 177.078 176.300 0.036 0.000 1.158 72 D CA 1.055 55.075 54.000 0.035 0.000 0.971 72 D CB -0.213 40.600 40.800 0.023 0.000 1.123 72 D HN 0.770 nan 8.370 nan 0.000 0.467 73 E N 0.370 120.600 120.200 0.050 0.000 2.415 73 E HA 0.376 4.718 4.350 -0.012 0.000 0.263 73 E C 0.523 177.124 176.600 0.003 0.000 0.995 73 E CA -0.397 56.021 56.400 0.030 0.000 0.915 73 E CB 0.874 30.585 29.700 0.018 0.000 0.951 73 E HN 0.476 nan 8.360 nan 0.000 0.449 74 A N 3.684 126.503 122.820 -0.001 0.000 2.548 74 A HA 0.356 4.669 4.320 -0.012 0.000 0.247 74 A C 1.288 178.863 177.584 -0.016 0.000 1.067 74 A CA 0.629 52.663 52.037 -0.005 0.000 0.757 74 A CB -0.428 18.570 19.000 -0.003 0.000 0.996 74 A HN 1.109 nan 8.150 nan 0.000 0.504 75 G N 0.931 109.725 108.800 -0.010 0.000 2.205 75 G HA2 -0.184 3.768 3.960 -0.012 0.000 0.261 75 G HA3 -0.184 3.768 3.960 -0.012 0.000 0.261 75 G C 0.275 175.162 174.900 -0.021 0.000 0.980 75 G CA 0.541 45.634 45.100 -0.012 0.000 0.632 75 G HN 1.476 nan 8.290 nan 0.000 0.533 79 R N 1.082 121.595 120.500 0.021 0.000 2.081 79 R HA 0.158 4.491 4.340 -0.012 0.000 0.235 79 R C 1.969 178.297 176.300 0.046 0.000 1.131 79 R CA 1.991 58.105 56.100 0.024 0.000 0.960 79 R CB -0.382 29.917 30.300 -0.002 0.000 0.856 79 R HN 0.493 nan 8.270 nan 0.000 0.436 80 I N 0.622 121.215 120.570 0.037 0.000 2.252 80 I HA -0.234 3.928 4.170 -0.012 0.000 0.245 80 I C 2.034 178.255 176.117 0.172 0.000 1.102 80 I CA 1.353 62.688 61.300 0.059 0.000 1.385 80 I CB -0.205 37.773 38.000 -0.036 0.000 1.064 80 I HN 0.217 nan 8.210 nan 0.000 0.414 81 E N 0.970 121.275 120.200 0.175 0.000 2.051 81 E HA -0.219 4.123 4.350 -0.012 0.000 0.192 81 E C 2.373 179.057 176.600 0.141 0.000 0.991 81 E CA 1.344 57.867 56.400 0.206 0.000 0.799 81 E CB -0.209 29.581 29.700 0.150 0.000 0.748 81 E HN 0.511 nan 8.360 nan 0.000 0.449 82 A N 1.553 124.436 122.820 0.105 0.000 1.902 82 A HA -0.133 4.179 4.320 -0.012 0.000 0.217 82 A C 2.407 180.055 177.584 0.107 0.000 1.181 82 A CA 1.764 53.852 52.037 0.086 0.000 0.623 82 A CB -0.688 18.349 19.000 0.063 0.000 0.818 82 A HN 0.296 nan 8.150 nan 0.000 0.443 83 A N -0.428 122.466 122.820 0.122 0.000 1.902 83 A HA -0.163 4.150 4.320 -0.012 0.000 0.217 83 A C 1.976 179.684 177.584 0.207 0.000 1.181 83 A CA 2.148 54.275 52.037 0.149 0.000 0.623 83 A CB -0.479 18.607 19.000 0.143 0.000 0.818 83 A HN 0.543 nan 8.150 nan 0.000 0.443 84 E N 0.090 120.422 120.200 0.220 0.000 2.150 84 E HA -0.166 4.177 4.350 -0.012 0.000 0.193 84 E C 1.960 178.716 176.600 0.260 0.000 0.985 84 E CA 1.601 58.155 56.400 0.257 0.000 0.814 84 E CB -0.186 29.635 29.700 0.202 0.000 0.752 84 E HN 0.631 nan 8.360 nan 0.000 0.466 85 K N -0.323 120.173 120.400 0.160 0.000 2.026 85 K HA -0.110 4.202 4.320 -0.012 0.000 0.208 85 K C 1.890 178.552 176.600 0.103 0.000 1.048 85 K CA 1.529 57.882 56.287 0.110 0.000 0.929 85 K CB -0.060 32.483 32.500 0.070 0.000 0.713 85 K HN 0.066 nan 8.250 nan 0.000 0.439 86 V N 0.357 120.338 119.914 0.112 0.000 2.407 86 V HA -0.233 3.880 4.120 -0.012 0.000 0.248 86 V C 1.983 178.125 176.094 0.081 0.000 1.055 86 V CA 1.946 64.294 62.300 0.079 0.000 1.049 86 V CB -0.729 31.141 31.823 0.078 0.000 0.662 86 V HN 0.568 nan 8.190 nan 0.000 0.455 87 W N 1.929 123.237 121.300 0.012 0.000 2.338 87 W HA -0.279 4.373 4.660 -0.014 0.000 0.304 87 W C 2.841 179.356 176.519 -0.006 0.000 1.212 87 W CA 2.248 59.595 57.345 0.003 0.000 1.264 87 W CB -0.322 29.151 29.460 0.021 0.000 1.142 87 W HN 0.353 nan 8.180 nan 0.000 0.512 88 S N -0.160 115.481 115.700 -0.099 0.000 2.402 88 S HA -0.240 4.223 4.470 -0.012 0.000 0.229 88 S C 1.653 176.047 174.600 -0.344 0.000 1.021 88 S CA 1.440 59.409 58.200 -0.385 0.000 0.974 88 S CB -0.727 62.454 63.200 -0.031 0.000 0.800 88 S HN 0.589 nan 8.310 nan 0.000 0.484 89 Q N 0.311 119.999 119.800 -0.188 0.000 2.079 89 Q HA 0.041 4.373 4.340 -0.012 0.000 0.200 89 Q C 2.209 178.095 176.000 -0.190 0.000 0.974 89 Q CA 1.322 57.044 55.803 -0.136 0.000 0.840 89 Q CB -0.387 28.314 28.738 -0.062 0.000 0.898 89 Q HN 0.514 nan 8.270 nan 0.000 0.430 90 L N 1.155 122.224 121.223 -0.256 0.000 2.046 90 L HA -0.177 4.156 4.340 -0.012 0.000 0.208 90 L C 2.378 179.029 176.870 -0.366 0.000 1.077 90 L CA 1.740 56.426 54.840 -0.258 0.000 0.747 90 L CB -0.488 41.438 42.059 -0.221 0.000 0.896 90 L HN 0.079 nan 8.230 nan 0.000 0.432 91 R N -0.389 119.720 120.500 -0.651 0.000 2.094 91 R HA -0.267 4.066 4.340 -0.012 0.000 0.239 91 R C 2.094 178.144 176.300 -0.416 0.000 1.137 91 R CA 2.381 58.084 56.100 -0.661 0.000 0.943 91 R CB -0.710 28.944 30.300 -1.078 0.000 0.850 91 R HN 0.566 nan 8.270 nan 0.000 0.433 92 D N -0.549 119.680 120.400 -0.284 0.000 2.117 92 D HA -0.126 4.506 4.640 -0.012 0.000 0.197 92 D C 1.796 178.091 176.300 -0.010 0.000 0.987 92 D CA 1.718 55.688 54.000 -0.050 0.000 0.829 92 D CB -0.018 40.822 40.800 0.066 0.000 0.961 92 D HN 0.427 nan 8.370 nan 0.000 0.460 93 A N 0.195 122.975 122.820 -0.065 0.000 1.898 93 A HA -0.145 4.168 4.320 -0.012 0.000 0.216 93 A C 1.935 179.491 177.584 -0.048 0.000 1.181 93 A CA 1.683 53.704 52.037 -0.027 0.000 0.620 93 A CB -0.484 18.489 19.000 -0.045 0.000 0.819 93 A HN 0.180 nan 8.150 nan 0.000 0.442 94 D N -0.506 119.823 120.400 -0.118 0.000 2.144 94 D HA -0.095 4.537 4.640 -0.012 0.000 0.200 94 D C 1.973 178.187 176.300 -0.143 0.000 0.978 94 D CA 1.195 55.124 54.000 -0.118 0.000 0.833 94 D CB -0.527 40.189 40.800 -0.140 0.000 0.961 94 D HN 0.432 nan 8.370 nan 0.000 0.470 95 c N 0.804 119.243 118.600 -0.268 0.000 2.422 95 c HA -0.049 4.514 4.570 -0.012 0.000 0.279 95 c C 2.444 176.478 174.090 -0.094 0.000 1.305 95 c CA 0.263 56.337 56.329 -0.425 0.000 1.757 95 c CB -0.524 41.312 42.510 -1.123 0.000 1.962 95 c HN 0.344 nan 8.230 nan 0.000 0.499 96 K N 0.449 120.931 120.400 0.136 0.000 2.097 96 K HA -0.097 4.216 4.320 -0.012 0.000 0.205 96 K C 1.903 178.611 176.600 0.181 0.000 1.050 96 K CA 1.083 57.543 56.287 0.289 0.000 0.938 96 K CB -0.173 32.478 32.500 0.251 0.000 0.718 96 K HN 0.346 nan 8.250 nan 0.000 0.442 97 V N 1.751 121.721 119.914 0.092 0.000 2.270 97 V HA -0.225 3.887 4.120 -0.012 0.000 0.245 97 V C 1.968 178.152 176.094 0.150 0.000 1.043 97 V CA 1.746 64.096 62.300 0.083 0.000 1.014 97 V CB -0.362 31.468 31.823 0.011 0.000 0.645 97 V HN 0.324 nan 8.190 nan 0.000 0.447 98 E N 0.442 120.677 120.200 0.059 0.000 2.153 98 E HA -0.183 4.159 4.350 -0.012 0.000 0.194 98 E C 1.994 178.613 176.600 0.032 0.000 0.988 98 E CA 1.793 58.217 56.400 0.041 0.000 0.811 98 E CB -0.241 29.421 29.700 -0.063 0.000 0.746 98 E HN 0.780 nan 8.360 nan 0.000 0.466 99 T N -1.486 113.080 114.554 0.020 0.000 3.188 99 T HA 0.006 4.349 4.350 -0.012 0.000 0.250 99 T C 1.313 176.035 174.700 0.037 0.000 1.077 99 T CA 0.261 62.334 62.100 -0.046 0.000 0.967 99 T CB -0.427 68.320 68.868 -0.201 0.000 1.006 99 T HN 0.352 nan 8.240 nan 0.000 0.552 100 H N 0.944 120.059 119.070 0.076 0.000 2.457 100 H HA 0.215 4.764 4.556 -0.012 0.000 0.297 100 H C 1.972 177.358 175.328 0.096 0.000 1.092 100 H CA 1.212 57.320 56.048 0.100 0.000 1.309 100 H CB -0.529 29.272 29.762 0.064 0.000 1.382 100 H HN 0.450 nan 8.280 nan 0.000 0.535 101 A N 0.775 123.193 122.820 -0.671 0.000 2.238 101 A HA 0.042 4.354 4.320 -0.012 0.000 0.208 101 A C 0.585 178.110 177.584 -0.097 0.000 1.177 101 A CA -0.029 51.773 52.037 -0.392 0.000 0.804 101 A CB 0.020 18.754 19.000 -0.443 0.000 0.823 101 A HN 0.437 nan 8.150 nan 0.000 0.482 102 E N -0.651 119.555 120.200 0.009 0.000 2.227 102 E HA 0.492 4.834 4.350 -0.012 0.000 0.268 102 E C -0.023 176.705 176.600 0.213 0.000 0.990 102 E CA -0.254 56.225 56.400 0.132 0.000 0.856 102 E CB 0.550 30.363 29.700 0.189 0.000 1.159 102 E HN 0.316 nan 8.360 nan 0.000 0.401 103 Q N 1.818 121.706 119.800 0.146 0.000 2.314 103 Q HA 0.347 4.680 4.340 -0.012 0.000 0.257 103 Q C -2.469 173.466 176.000 -0.108 0.000 0.975 103 Q CA -1.940 53.885 55.803 0.036 0.000 0.933 103 Q CB -0.350 28.394 28.738 0.010 0.000 1.195 103 Q HN 0.141 nan 8.270 nan 0.000 0.426 104 P HA 0.283 nan 4.420 nan 0.000 0.267 104 P C 1.165 178.157 177.300 -0.515 0.000 1.200 104 P CA 1.707 64.253 63.100 -0.922 0.000 0.772 104 P CB 1.039 32.344 31.700 -0.658 0.000 0.855 105 G N 1.283 109.770 108.800 -0.523 0.000 2.234 105 G HA2 -0.258 3.694 3.960 -0.012 0.000 0.260 105 G HA3 -0.258 3.694 3.960 -0.012 0.000 0.260 105 G C 0.424 175.284 174.900 -0.067 0.000 0.987 105 G CA 0.390 45.364 45.100 -0.211 0.000 0.625 105 G HN 0.840 nan 8.290 nan 0.000 0.532 106 S N 0.266 115.950 115.700 -0.027 0.000 2.603 106 S HA 0.497 4.959 4.470 -0.012 0.000 0.268 106 S C 1.373 176.075 174.600 0.170 0.000 1.317 106 S CA 0.366 58.606 58.200 0.066 0.000 1.012 106 S CB 1.256 64.502 63.200 0.077 0.000 0.926 106 S HN 0.194 nan 8.310 nan 0.000 0.539 107 N N 1.749 120.548 118.700 0.165 0.000 2.120 107 N HA -0.073 4.659 4.740 -0.012 0.000 0.188 107 N C 2.013 177.704 175.510 0.300 0.000 1.024 107 N CA 1.681 54.903 53.050 0.287 0.000 0.852 107 N CB -1.306 37.283 38.487 0.170 0.000 1.003 107 N HN 0.827 nan 8.380 nan 0.000 0.424 108 A N 0.408 123.350 122.820 0.203 0.000 1.883 108 A HA -0.212 4.100 4.320 -0.012 0.000 0.217 108 A C 2.190 179.882 177.584 0.181 0.000 1.186 108 A CA 1.353 53.488 52.037 0.163 0.000 0.624 108 A CB -1.126 17.943 19.000 0.115 0.000 0.822 108 A HN 0.421 nan 8.150 nan 0.000 0.444 109 Y N 0.197 120.547 120.300 0.084 0.000 2.128 109 Y HA -0.267 4.274 4.550 -0.014 0.000 0.284 109 Y C 2.552 178.531 175.900 0.132 0.000 1.154 109 Y CA 2.517 60.672 58.100 0.091 0.000 1.149 109 Y CB -0.418 38.076 38.460 0.057 0.000 0.976 109 Y HN 0.383 nan 8.280 nan 0.000 0.505 110 Q N 0.517 120.550 119.800 0.390 0.000 2.119 110 Q HA -0.126 4.207 4.340 -0.012 0.000 0.201 110 Q C 2.119 178.161 176.000 0.071 0.000 0.972 110 Q CA 2.126 58.088 55.803 0.266 0.000 0.847 110 Q CB -0.498 28.409 28.738 0.281 0.000 0.903 110 Q HN 0.692 nan 8.270 nan 0.000 0.433 111 I N -0.087 120.500 120.570 0.027 0.000 2.163 111 I HA -0.323 3.839 4.170 -0.012 0.000 0.243 111 I C 2.156 178.257 176.117 -0.028 0.000 1.085 111 I CA 1.243 62.515 61.300 -0.047 0.000 1.347 111 I CB -0.479 37.532 38.000 0.017 0.000 1.044 111 I HN 0.258 nan 8.210 nan 0.000 0.408 112 A N 0.346 123.155 122.820 -0.019 0.000 1.930 112 A HA -0.242 4.071 4.320 -0.012 0.000 0.217 112 A C 2.252 179.777 177.584 -0.098 0.000 1.175 112 A CA 1.169 53.165 52.037 -0.068 0.000 0.627 112 A CB -1.030 17.914 19.000 -0.093 0.000 0.815 112 A HN 0.720 nan 8.150 nan 0.000 0.443 113 W N 1.310 122.438 121.300 -0.287 0.000 2.354 113 W HA -0.179 4.472 4.660 -0.016 0.000 0.315 113 W C 1.633 178.064 176.519 -0.147 0.000 1.206 113 W CA 1.935 59.122 57.345 -0.263 0.000 1.290 113 W CB -0.465 28.833 29.460 -0.270 0.000 1.152 113 W HN 0.376 nan 8.180 nan 0.000 0.489 114 N N 0.472 119.205 118.700 0.056 0.000 2.104 114 N HA -0.159 4.574 4.740 -0.012 0.000 0.190 114 N C 1.866 177.311 175.510 -0.108 0.000 1.024 114 N CA 2.169 55.204 53.050 -0.025 0.000 0.853 114 N CB -0.875 37.594 38.487 -0.030 0.000 1.008 114 N HN 0.030 nan 8.380 nan 0.000 0.424 115 S N 0.318 115.957 115.700 -0.102 0.000 2.356 115 S HA -0.149 4.314 4.470 -0.012 0.000 0.223 115 S C 2.303 176.823 174.600 -0.134 0.000 1.032 115 S CA 1.005 59.149 58.200 -0.094 0.000 1.005 115 S CB -0.659 62.499 63.200 -0.070 0.000 0.867 115 S HN 0.556 nan 8.310 nan 0.000 0.449 116 c N 2.165 120.640 118.600 -0.209 0.000 2.432 116 c HA -0.038 4.525 4.570 -0.012 0.000 0.277 116 c C 2.453 176.376 174.090 -0.278 0.000 1.249 116 c CA 0.429 56.603 56.329 -0.258 0.000 1.725 116 c CB -1.489 40.803 42.510 -0.363 0.000 2.028 116 c HN 0.466 nan 8.230 nan 0.000 0.477 117 I N 1.795 122.137 120.570 -0.381 0.000 2.208 117 I HA -0.140 4.023 4.170 -0.012 0.000 0.245 117 I C 2.928 178.984 176.117 -0.102 0.000 1.097 117 I CA 1.966 63.093 61.300 -0.287 0.000 1.363 117 I CB -1.842 35.984 38.000 -0.290 0.000 1.051 117 I HN 0.453 nan 8.210 nan 0.000 0.413 118 A N 0.285 123.053 122.820 -0.088 0.000 1.877 118 A HA -0.253 4.060 4.320 -0.012 0.000 0.216 118 A C 2.286 179.862 177.584 -0.013 0.000 1.186 118 A CA 1.649 53.665 52.037 -0.035 0.000 0.620 118 A CB -0.676 18.302 19.000 -0.036 0.000 0.822 118 A HN 0.493 nan 8.150 nan 0.000 0.443 119 Q N -0.760 119.021 119.800 -0.032 0.000 2.050 119 Q HA -0.153 4.179 4.340 -0.012 0.000 0.202 119 Q C 2.362 178.376 176.000 0.024 0.000 0.980 119 Q CA 1.459 57.255 55.803 -0.013 0.000 0.840 119 Q CB -0.181 28.538 28.738 -0.033 0.000 0.898 119 Q HN 0.548 nan 8.270 nan 0.000 0.424 120 R N 0.175 120.693 120.500 0.031 0.000 2.096 120 R HA -0.056 4.277 4.340 -0.012 0.000 0.235 120 R C 2.243 178.727 176.300 0.306 0.000 1.127 120 R CA 1.323 57.513 56.100 0.149 0.000 0.968 120 R CB -0.745 29.613 30.300 0.097 0.000 0.861 120 R HN 0.155 nan 8.270 nan 0.000 0.440 121 S N 1.558 117.406 115.700 0.247 0.000 2.368 121 S HA -0.113 4.350 4.470 -0.012 0.000 0.225 121 S C 1.371 175.990 174.600 0.033 0.000 1.030 121 S CA 1.398 59.714 58.200 0.192 0.000 0.999 121 S CB -0.201 63.090 63.200 0.152 0.000 0.844 121 S HN 0.271 nan 8.310 nan 0.000 0.459 122 D N 1.040 121.459 120.400 0.031 0.000 2.117 122 D HA -0.105 4.528 4.640 -0.012 0.000 0.197 122 D C 1.975 178.275 176.300 -0.001 0.000 0.987 122 D CA 0.925 54.928 54.000 0.004 0.000 0.829 122 D CB -0.299 40.505 40.800 0.007 0.000 0.961 122 D HN 0.544 nan 8.370 nan 0.000 0.460 123 E N 0.272 120.484 120.200 0.021 0.000 2.072 123 E HA -0.196 4.146 4.350 -0.012 0.000 0.191 123 E C 2.087 178.681 176.600 -0.010 0.000 0.985 123 E CA 0.684 57.097 56.400 0.022 0.000 0.801 123 E CB 0.186 29.914 29.700 0.048 0.000 0.750 123 E HN -0.096 nan 8.360 nan 0.000 0.452 124 R N 0.600 121.046 120.500 -0.091 0.000 2.096 124 R HA -0.047 4.285 4.340 -0.012 0.000 0.235 124 R C 1.989 178.175 176.300 -0.189 0.000 1.127 124 R CA 1.623 57.538 56.100 -0.309 0.000 0.968 124 R CB -0.713 28.966 30.300 -1.034 0.000 0.861 124 R HN 0.231 nan 8.270 nan 0.000 0.440 125 A N 0.398 123.131 122.820 -0.145 0.000 1.902 125 A HA -0.196 4.116 4.320 -0.012 0.000 0.217 125 A C 2.114 179.665 177.584 -0.056 0.000 1.181 125 A CA 1.693 53.673 52.037 -0.095 0.000 0.623 125 A CB -0.653 18.308 19.000 -0.065 0.000 0.818 125 A HN 0.593 nan 8.150 nan 0.000 0.443 126 E N -1.547 118.639 120.200 -0.023 0.000 2.077 126 E HA -0.256 4.086 4.350 -0.012 0.000 0.193 126 E C 1.870 178.478 176.600 0.014 0.000 0.989 126 E CA 1.559 57.957 56.400 -0.003 0.000 0.800 126 E CB -0.372 29.338 29.700 0.016 0.000 0.746 126 E HN 0.688 nan 8.360 nan 0.000 0.452 127 Y N 1.352 121.598 120.300 -0.090 0.000 2.145 127 Y HA -0.188 4.354 4.550 -0.013 0.000 0.286 127 Y C 1.943 177.789 175.900 -0.090 0.000 1.145 127 Y CA 1.743 59.792 58.100 -0.086 0.000 1.148 127 Y CB -0.352 38.045 38.460 -0.104 0.000 0.981 127 Y HN 0.035 nan 8.280 nan 0.000 0.507 128 L N -0.186 120.884 121.223 -0.253 0.000 2.083 128 L HA -0.221 4.112 4.340 -0.012 0.000 0.209 128 L C 2.587 179.309 176.870 -0.247 0.000 1.083 128 L CA 1.479 56.128 54.840 -0.318 0.000 0.752 128 L CB -0.584 41.373 42.059 -0.170 0.000 0.899 128 L HN 0.150 nan 8.230 nan 0.000 0.433 129 R N 0.037 120.441 120.500 -0.160 0.000 2.120 129 R HA -0.139 4.193 4.340 -0.012 0.000 0.234 129 R C 2.558 178.780 176.300 -0.130 0.000 1.123 129 R CA 1.621 57.650 56.100 -0.119 0.000 0.975 129 R CB -0.339 29.916 30.300 -0.074 0.000 0.866 129 R HN 0.473 nan 8.270 nan 0.000 0.446 130 S N 0.193 115.796 115.700 -0.161 0.000 2.489 130 S HA 0.026 4.489 4.470 -0.012 0.000 0.228 130 S C 0.998 175.495 174.600 -0.172 0.000 0.995 130 S CA 0.148 58.266 58.200 -0.137 0.000 0.934 130 S CB -0.104 63.038 63.200 -0.096 0.000 0.771 130 S HN 0.084 nan 8.310 nan 0.000 0.522 131 L N 1.393 122.458 121.223 -0.263 0.000 2.418 131 L HA 0.494 4.826 4.340 -0.012 0.000 0.265 131 L C 1.447 178.243 176.870 -0.123 0.000 1.143 131 L CA 0.090 54.792 54.840 -0.230 0.000 0.809 131 L CB 0.019 41.879 42.059 -0.332 0.000 1.124 131 L HN 0.423 nan 8.230 nan 0.000 0.456 132 G N 1.126 109.893 108.800 -0.056 0.000 2.395 132 G HA2 -0.307 3.645 3.960 -0.012 0.000 0.300 132 G HA3 -0.307 3.645 3.960 -0.012 0.000 0.300 132 G C 0.813 175.708 174.900 -0.008 0.000 0.998 132 G CA 0.700 45.814 45.100 0.024 0.000 1.046 132 G HN 0.840 nan 8.290 nan 0.000 0.513 133 S N -2.978 112.710 115.700 -0.020 0.000 2.548 133 S HA 0.503 4.966 4.470 -0.012 0.000 0.215 133 S C 1.282 175.869 174.600 -0.022 0.000 0.976 133 S CA 1.387 59.569 58.200 -0.029 0.000 0.908 133 S CB 0.127 63.307 63.200 -0.034 0.000 0.781 133 S HN 1.754 nan 8.310 nan 0.000 0.519 134 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 134 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 134 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 134 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481