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 2v66_1_D DATA FIRST_RESID 58 DATA SEQUENCE AEQRNRDLQA DNQRLKYEVE ALKEKLEHQY AQSYKQVSVL EDDLSQTRAI DATA SEQUENCE KEQLHKYVRE LEQANDDLER AKRATIVSLE DFEQRLNQAI ERNAFLESEL DATA SEQUENCE DEKESLLVSV Q 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.585 177.584 0.002 0.000 1.274 58 A CA 0.000 52.038 52.037 0.001 0.000 0.836 58 A CB 0.000 19.001 19.000 0.001 0.000 0.831 59 E N 0.770 120.971 120.200 0.002 0.000 2.107 59 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 59 E C 1.919 178.521 176.600 0.003 0.000 0.982 59 E CA 1.378 57.779 56.400 0.002 0.000 0.809 59 E CB -0.306 29.395 29.700 0.002 0.000 0.756 59 E HN 0.782 nan 8.360 nan 0.000 0.459 60 Q N 0.886 120.687 119.800 0.002 0.000 2.112 60 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 60 Q C 2.121 178.123 176.000 0.003 0.000 0.987 60 Q CA 1.634 57.439 55.803 0.003 0.000 0.858 60 Q CB -0.010 28.729 28.738 0.003 0.000 0.905 60 Q HN 0.000 nan 8.270 nan 0.000 0.420 61 R N 0.940 121.442 120.500 0.003 0.000 2.148 61 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 61 R C 1.898 178.200 176.300 0.003 0.000 1.103 61 R CA 1.521 57.622 56.100 0.003 0.000 0.983 61 R CB -0.634 29.668 30.300 0.002 0.000 0.874 61 R HN 0.457 nan 8.270 nan 0.000 0.451 62 N N 0.784 119.486 118.700 0.003 0.000 2.080 62 N HA -0.186 4.554 4.740 -0.000 0.000 0.189 62 N C 1.722 177.235 175.510 0.004 0.000 1.036 62 N CA 1.536 54.588 53.050 0.003 0.000 0.846 62 N CB -0.229 38.260 38.487 0.002 0.000 1.015 62 N HN 0.277 nan 8.380 nan 0.000 0.423 63 R N 0.410 120.913 120.500 0.005 0.000 2.105 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 63 R C 0.974 177.279 176.300 0.008 0.000 1.135 63 R CA 1.678 57.782 56.100 0.007 0.000 0.967 63 R CB -0.202 30.102 30.300 0.006 0.000 0.861 63 R HN 0.183 nan 8.270 nan 0.000 0.442 64 D N 0.732 121.137 120.400 0.007 0.000 2.097 64 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 64 D C 1.992 178.297 176.300 0.009 0.000 0.984 64 D CA 0.961 54.965 54.000 0.008 0.000 0.826 64 D CB -0.154 40.650 40.800 0.006 0.000 0.973 64 D HN 0.245 nan 8.370 nan 0.000 0.460 65 L N 0.433 121.660 121.223 0.006 0.000 2.156 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 65 L C 2.482 179.356 176.870 0.006 0.000 1.095 65 L CA 0.815 55.659 54.840 0.006 0.000 0.770 65 L CB -0.159 41.902 42.059 0.003 0.000 0.914 65 L HN 0.075 nan 8.230 nan 0.000 0.439 66 Q N -0.119 119.684 119.800 0.006 0.000 2.079 66 Q HA -0.198 4.141 4.340 -0.000 0.000 0.200 66 Q C 2.256 178.263 176.000 0.012 0.000 0.974 66 Q CA 1.674 57.480 55.803 0.005 0.000 0.840 66 Q CB -0.037 28.704 28.738 0.004 0.000 0.898 66 Q HN 0.482 nan 8.270 nan 0.000 0.430 67 A N 1.001 123.831 122.820 0.017 0.000 1.917 67 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 67 A C 1.701 179.304 177.584 0.032 0.000 1.182 67 A CA 2.102 54.155 52.037 0.027 0.000 0.633 67 A CB -0.912 18.102 19.000 0.023 0.000 0.819 67 A HN 0.739 nan 8.150 nan 0.000 0.448 68 D N -1.364 119.050 120.400 0.023 0.000 2.249 68 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 68 D C 1.577 177.889 176.300 0.021 0.000 0.962 68 D CA 1.232 55.246 54.000 0.023 0.000 0.860 68 D CB -0.383 40.427 40.800 0.017 0.000 0.955 68 D HN 0.622 nan 8.370 nan 0.000 0.505 69 N N -0.381 118.326 118.700 0.011 0.000 2.331 69 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 69 N C 1.750 177.254 175.510 -0.010 0.000 1.019 69 N CA 0.450 53.499 53.050 -0.001 0.000 0.881 69 N CB -0.028 38.453 38.487 -0.010 0.000 0.972 69 N HN 0.313 nan 8.380 nan 0.000 0.435 70 Q N 1.927 121.729 119.800 0.003 0.000 2.046 70 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 70 Q C 2.222 178.264 176.000 0.070 0.000 0.975 70 Q CA 1.075 56.875 55.803 -0.005 0.000 0.836 70 Q CB 0.016 28.779 28.738 0.042 0.000 0.896 70 Q HN 0.228 nan 8.270 nan 0.000 0.428 71 R N 0.219 120.791 120.500 0.119 0.000 2.096 71 R HA -0.184 4.155 4.340 -0.000 0.000 0.240 71 R C 2.207 178.578 176.300 0.118 0.000 1.139 71 R CA 1.789 57.984 56.100 0.157 0.000 0.952 71 R CB -0.435 29.919 30.300 0.090 0.000 0.854 71 R HN 0.374 nan 8.270 nan 0.000 0.436 72 L N 0.823 122.078 121.223 0.054 0.000 2.046 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 72 L C 2.642 179.518 176.870 0.010 0.000 1.077 72 L CA 1.697 56.556 54.840 0.031 0.000 0.747 72 L CB -0.363 41.703 42.059 0.011 0.000 0.896 72 L HN 0.157 nan 8.230 nan 0.000 0.432 73 K N -0.952 119.420 120.400 -0.046 0.000 2.063 73 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 73 K C 2.173 178.688 176.600 -0.142 0.000 1.048 73 K CA 1.629 57.836 56.287 -0.132 0.000 0.928 73 K CB -0.298 32.061 32.500 -0.235 0.000 0.713 73 K HN 0.117 nan 8.250 nan 0.000 0.442 74 Y N 1.516 121.816 120.300 -0.001 0.000 2.165 74 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 74 Y C 2.157 178.056 175.900 -0.002 0.000 1.155 74 Y CA 1.282 59.382 58.100 -0.001 0.000 1.164 74 Y CB -0.303 38.156 38.460 -0.001 0.000 0.978 74 Y HN 0.173 nan 8.280 nan 0.000 0.513 75 E N -0.516 119.780 120.200 0.160 0.000 2.051 75 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 75 E C 2.287 178.919 176.600 0.053 0.000 0.991 75 E CA 1.641 58.093 56.400 0.086 0.000 0.799 75 E CB -0.271 29.464 29.700 0.058 0.000 0.748 75 E HN 0.205 nan 8.360 nan 0.000 0.449 76 V N 2.119 122.052 119.914 0.032 0.000 2.255 76 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 76 V C 2.530 178.636 176.094 0.019 0.000 1.051 76 V CA 2.343 64.650 62.300 0.013 0.000 1.018 76 V CB -0.889 30.930 31.823 -0.006 0.000 0.641 76 V HN 0.443 nan 8.190 nan 0.000 0.445 77 E N 1.448 121.664 120.200 0.027 0.000 2.086 77 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 77 E C 2.063 178.692 176.600 0.048 0.000 1.012 77 E CA 2.119 58.542 56.400 0.038 0.000 0.812 77 E CB -0.406 29.332 29.700 0.063 0.000 0.743 77 E HN 0.530 nan 8.360 nan 0.000 0.453 78 A N 0.971 123.828 122.820 0.062 0.000 1.970 78 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 78 A C 2.299 179.897 177.584 0.024 0.000 1.170 78 A CA 0.774 52.840 52.037 0.047 0.000 0.645 78 A CB -0.431 18.601 19.000 0.053 0.000 0.816 78 A HN 0.288 nan 8.150 nan 0.000 0.447 79 L N -0.435 120.798 121.223 0.015 0.000 2.093 79 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 79 L C 2.439 179.295 176.870 -0.023 0.000 1.085 79 L CA 1.416 56.251 54.840 -0.007 0.000 0.755 79 L CB -0.331 41.723 42.059 -0.009 0.000 0.904 79 L HN 0.303 nan 8.230 nan 0.000 0.435 80 K N -0.365 120.029 120.400 -0.010 0.000 2.209 80 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 80 K C 1.940 178.534 176.600 -0.011 0.000 1.048 80 K CA 0.926 57.206 56.287 -0.013 0.000 0.940 80 K CB -0.013 32.491 32.500 0.007 0.000 0.729 80 K HN 0.304 nan 8.250 nan 0.000 0.451 81 E N 0.952 121.155 120.200 0.004 0.000 2.112 81 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 81 E C 1.764 178.380 176.600 0.027 0.000 0.979 81 E CA 0.886 57.295 56.400 0.015 0.000 0.814 81 E CB 0.074 29.788 29.700 0.024 0.000 0.762 81 E HN 0.294 nan 8.360 nan 0.000 0.460 82 K N 0.607 121.017 120.400 0.017 0.000 2.097 82 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 82 K C 2.102 178.673 176.600 -0.049 0.000 1.049 82 K CA 0.617 56.914 56.287 0.017 0.000 0.933 82 K CB -0.117 32.376 32.500 -0.012 0.000 0.717 82 K HN -0.012 nan 8.250 nan 0.000 0.442 83 L N 1.920 123.065 121.223 -0.131 0.000 2.141 83 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 83 L C 1.777 178.426 176.870 -0.368 0.000 1.094 83 L CA 1.767 56.404 54.840 -0.338 0.000 0.763 83 L CB -0.334 41.484 42.059 -0.401 0.000 0.908 83 L HN 0.112 nan 8.230 nan 0.000 0.437 84 E N -1.896 118.236 120.200 -0.112 0.000 2.112 84 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 84 E C 1.983 178.644 176.600 0.103 0.000 0.979 84 E CA 0.910 57.332 56.400 0.035 0.000 0.814 84 E CB -0.102 29.633 29.700 0.059 0.000 0.762 84 E HN 0.616 nan 8.360 nan 0.000 0.460 85 H N 0.055 119.117 119.070 -0.014 0.000 2.252 85 H HA -0.269 4.287 4.556 -0.000 0.000 0.292 85 H C 2.256 177.594 175.328 0.018 0.000 1.082 85 H CA 1.948 57.998 56.048 0.004 0.000 1.229 85 H CB 0.203 29.959 29.762 -0.011 0.000 1.353 85 H HN -0.002 nan 8.280 nan 0.000 0.488 86 Q N -0.118 119.755 119.800 0.122 0.000 2.045 86 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 86 Q C 1.963 178.056 176.000 0.156 0.000 0.991 86 Q CA 1.963 57.793 55.803 0.045 0.000 0.851 86 Q CB -0.693 27.998 28.738 -0.078 0.000 0.911 86 Q HN 0.574 nan 8.270 nan 0.000 0.418 87 Y N -0.445 119.899 120.300 0.074 0.000 2.384 87 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 87 Y C 2.145 178.099 175.900 0.090 0.000 1.152 87 Y CA 0.912 59.050 58.100 0.064 0.000 1.258 87 Y CB -0.883 37.597 38.460 0.033 0.000 0.979 87 Y HN 0.283 nan 8.280 nan 0.000 0.549 88 A N -1.011 121.967 122.820 0.264 0.000 1.956 88 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 88 A C 2.219 179.950 177.584 0.245 0.000 1.188 88 A CA 0.790 52.955 52.037 0.213 0.000 0.675 88 A CB -0.429 18.654 19.000 0.138 0.000 0.845 88 A HN 0.394 nan 8.150 nan 0.000 0.455 89 Q N 0.651 120.579 119.800 0.214 0.000 2.079 89 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 89 Q C 2.256 178.342 176.000 0.144 0.000 0.974 89 Q CA 2.172 58.077 55.803 0.169 0.000 0.840 89 Q CB -0.134 28.688 28.738 0.141 0.000 0.898 89 Q HN 0.732 nan 8.270 nan 0.000 0.430 90 S N -0.683 115.115 115.700 0.162 0.000 2.414 90 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 90 S C 1.880 176.563 174.600 0.138 0.000 1.022 90 S CA 0.705 58.984 58.200 0.131 0.000 0.958 90 S CB -0.747 62.537 63.200 0.139 0.000 0.797 90 S HN 0.592 nan 8.310 nan 0.000 0.493 91 Y N 3.028 123.364 120.300 0.061 0.000 2.128 91 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 91 Y C 2.184 178.101 175.900 0.029 0.000 1.154 91 Y CA 1.983 60.105 58.100 0.036 0.000 1.149 91 Y CB -0.338 38.143 38.460 0.035 0.000 0.976 91 Y HN 0.064 nan 8.280 nan 0.000 0.505 92 K N 0.467 120.831 120.400 -0.060 0.000 2.026 92 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 92 K C 2.077 178.610 176.600 -0.112 0.000 1.048 92 K CA 2.013 58.216 56.287 -0.140 0.000 0.929 92 K CB -0.632 31.880 32.500 0.019 0.000 0.713 92 K HN 0.559 nan 8.250 nan 0.000 0.439 93 Q N 0.437 120.215 119.800 -0.036 0.000 2.096 93 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 93 Q C 2.198 178.169 176.000 -0.047 0.000 0.982 93 Q CA 1.318 57.106 55.803 -0.026 0.000 0.850 93 Q CB -0.230 28.512 28.738 0.006 0.000 0.901 93 Q HN 0.020 nan 8.270 nan 0.000 0.422 94 V N 0.091 119.969 119.914 -0.060 0.000 2.332 94 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 94 V C 2.317 178.349 176.094 -0.103 0.000 1.055 94 V CA 1.999 64.259 62.300 -0.067 0.000 1.038 94 V CB -0.553 31.237 31.823 -0.055 0.000 0.651 94 V HN 0.379 nan 8.190 nan 0.000 0.450 95 S N -0.748 114.845 115.700 -0.179 0.000 2.356 95 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 95 S C 1.959 176.497 174.600 -0.104 0.000 1.032 95 S CA 1.831 59.924 58.200 -0.179 0.000 1.005 95 S CB -0.157 62.873 63.200 -0.283 0.000 0.867 95 S HN 0.341 nan 8.310 nan 0.000 0.449 96 V N 2.267 122.130 119.914 -0.085 0.000 2.407 96 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 96 V C 2.419 178.490 176.094 -0.039 0.000 1.055 96 V CA 1.190 63.459 62.300 -0.052 0.000 1.049 96 V CB -0.544 31.256 31.823 -0.038 0.000 0.662 96 V HN 0.428 nan 8.190 nan 0.000 0.455 97 L N -0.196 121.003 121.223 -0.039 0.000 2.093 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 97 L C 2.469 179.323 176.870 -0.027 0.000 1.085 97 L CA 1.837 56.661 54.840 -0.027 0.000 0.755 97 L CB -1.229 40.816 42.059 -0.023 0.000 0.904 97 L HN 0.463 nan 8.230 nan 0.000 0.435 98 E N -0.526 119.653 120.200 -0.036 0.000 2.077 98 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 98 E C 1.708 178.292 176.600 -0.027 0.000 0.989 98 E CA 1.218 57.599 56.400 -0.032 0.000 0.800 98 E CB 0.088 29.763 29.700 -0.041 0.000 0.746 98 E HN 0.431 nan 8.360 nan 0.000 0.452 99 D N 0.578 120.959 120.400 -0.032 0.000 2.117 99 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 99 D C 1.650 177.939 176.300 -0.019 0.000 0.987 99 D CA 0.955 54.939 54.000 -0.026 0.000 0.829 99 D CB -0.327 40.455 40.800 -0.029 0.000 0.961 99 D HN 0.067 nan 8.370 nan 0.000 0.460 100 D N -0.030 120.359 120.400 -0.018 0.000 2.123 100 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 100 D C 2.056 178.350 176.300 -0.010 0.000 0.992 100 D CA 0.397 54.389 54.000 -0.013 0.000 0.833 100 D CB -0.212 40.581 40.800 -0.012 0.000 0.954 100 D HN 0.064 nan 8.370 nan 0.000 0.455 101 L N 0.350 121.566 121.223 -0.011 0.000 2.012 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 101 L C 2.388 179.253 176.870 -0.008 0.000 1.073 101 L CA 1.736 56.571 54.840 -0.009 0.000 0.748 101 L CB -0.849 41.204 42.059 -0.010 0.000 0.891 101 L HN -0.060 nan 8.230 nan 0.000 0.431 102 S N -0.807 114.887 115.700 -0.010 0.000 2.356 102 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 102 S C 1.788 176.385 174.600 -0.006 0.000 1.032 102 S CA 1.397 59.592 58.200 -0.009 0.000 1.005 102 S CB -0.346 62.848 63.200 -0.011 0.000 0.867 102 S HN 0.575 nan 8.310 nan 0.000 0.449 103 Q N 0.518 120.314 119.800 -0.007 0.000 2.124 103 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 103 Q C 2.244 178.243 176.000 -0.001 0.000 0.977 103 Q CA 1.556 57.356 55.803 -0.005 0.000 0.850 103 Q CB -0.656 28.078 28.738 -0.007 0.000 0.901 103 Q HN 0.481 nan 8.270 nan 0.000 0.429 104 T N 0.995 115.548 114.554 -0.001 0.000 2.777 104 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 104 T C 1.796 176.499 174.700 0.005 0.000 1.040 104 T CA 1.050 63.151 62.100 0.003 0.000 1.141 104 T CB -0.123 68.746 68.868 0.002 0.000 0.868 104 T HN 0.246 nan 8.240 nan 0.000 0.444 105 R N 1.027 121.528 120.500 0.002 0.000 2.083 105 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 105 R C 2.828 179.130 176.300 0.004 0.000 1.137 105 R CA 1.430 57.531 56.100 0.001 0.000 0.951 105 R CB -0.546 29.752 30.300 -0.004 0.000 0.851 105 R HN 0.370 nan 8.270 nan 0.000 0.434 106 A N 1.077 123.899 122.820 0.004 0.000 1.883 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 106 A C 2.174 179.766 177.584 0.014 0.000 1.186 106 A CA 1.365 53.407 52.037 0.007 0.000 0.624 106 A CB -0.524 18.477 19.000 0.002 0.000 0.822 106 A HN 0.210 nan 8.150 nan 0.000 0.444 107 I N 0.460 121.037 120.570 0.013 0.000 2.226 107 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 107 I C 2.580 178.719 176.117 0.036 0.000 1.100 107 I CA 1.919 63.230 61.300 0.018 0.000 1.374 107 I CB -0.255 37.752 38.000 0.011 0.000 1.057 107 I HN 0.495 nan 8.210 nan 0.000 0.413 108 K N 1.189 121.610 120.400 0.035 0.000 2.097 108 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 108 K C 1.588 178.234 176.600 0.077 0.000 1.049 108 K CA 1.674 57.993 56.287 0.053 0.000 0.933 108 K CB -0.538 31.986 32.500 0.040 0.000 0.717 108 K HN 0.424 nan 8.250 nan 0.000 0.442 109 E N 1.093 121.326 120.200 0.054 0.000 2.077 109 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 109 E C 2.288 178.957 176.600 0.115 0.000 0.989 109 E CA 0.882 57.323 56.400 0.067 0.000 0.800 109 E CB -0.069 29.648 29.700 0.029 0.000 0.746 109 E HN 0.319 nan 8.360 nan 0.000 0.452 110 Q N 0.518 120.366 119.800 0.081 0.000 2.119 110 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 110 Q C 2.340 178.411 176.000 0.119 0.000 0.972 110 Q CA 0.751 56.602 55.803 0.079 0.000 0.847 110 Q CB -0.274 28.485 28.738 0.034 0.000 0.903 110 Q HN 0.253 nan 8.270 nan 0.000 0.433 111 L N 0.137 121.436 121.223 0.125 0.000 2.141 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 111 L C 2.340 179.314 176.870 0.173 0.000 1.094 111 L CA 1.934 56.874 54.840 0.166 0.000 0.763 111 L CB -0.567 41.569 42.059 0.129 0.000 0.908 111 L HN 0.271 nan 8.230 nan 0.000 0.437 112 H N -0.464 118.648 119.070 0.071 0.000 2.357 112 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 112 H C 2.062 177.424 175.328 0.056 0.000 1.082 112 H CA 1.941 58.018 56.048 0.048 0.000 1.342 112 H CB 0.105 29.885 29.762 0.030 0.000 1.389 112 H HN 0.274 nan 8.280 nan 0.000 0.511 113 K N -0.484 119.984 120.400 0.113 0.000 2.097 113 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 113 K C 1.977 178.616 176.600 0.065 0.000 1.049 113 K CA 1.241 57.563 56.287 0.059 0.000 0.933 113 K CB -0.366 32.201 32.500 0.111 0.000 0.717 113 K HN 0.342 nan 8.250 nan 0.000 0.442 114 Y N 2.422 122.697 120.300 -0.042 0.000 2.145 114 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 114 Y C 2.134 177.995 175.900 -0.066 0.000 1.145 114 Y CA 1.161 59.237 58.100 -0.040 0.000 1.148 114 Y CB -0.588 37.860 38.460 -0.019 0.000 0.981 114 Y HN -0.108 nan 8.280 nan 0.000 0.507 115 V N -0.605 119.203 119.914 -0.177 0.000 2.407 115 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 115 V C 2.395 178.349 176.094 -0.234 0.000 1.055 115 V CA 1.918 64.053 62.300 -0.274 0.000 1.049 115 V CB -0.815 30.887 31.823 -0.202 0.000 0.662 115 V HN 0.205 nan 8.190 nan 0.000 0.455 116 R N 0.709 121.068 120.500 -0.234 0.000 2.091 116 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 116 R C 2.312 178.552 176.300 -0.101 0.000 1.136 116 R CA 1.750 57.746 56.100 -0.173 0.000 0.959 116 R CB -0.688 29.508 30.300 -0.172 0.000 0.856 116 R HN 0.674 nan 8.270 nan 0.000 0.437 117 E N 0.963 121.121 120.200 -0.070 0.000 2.047 117 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 117 E C 2.355 178.914 176.600 -0.068 0.000 0.987 117 E CA 0.677 57.060 56.400 -0.029 0.000 0.799 117 E CB -0.359 29.373 29.700 0.052 0.000 0.752 117 E HN 0.303 nan 8.360 nan 0.000 0.449 118 L N 1.080 122.210 121.223 -0.156 0.000 2.013 118 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 118 L C 2.501 179.298 176.870 -0.121 0.000 1.073 118 L CA 1.498 56.229 54.840 -0.182 0.000 0.753 118 L CB -0.467 41.391 42.059 -0.335 0.000 0.890 118 L HN 0.147 nan 8.230 nan 0.000 0.432 119 E N -0.642 119.485 120.200 -0.121 0.000 2.077 119 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 119 E C 2.178 178.742 176.600 -0.060 0.000 0.989 119 E CA 1.087 57.435 56.400 -0.087 0.000 0.800 119 E CB 0.005 29.651 29.700 -0.089 0.000 0.746 119 E HN 0.326 nan 8.360 nan 0.000 0.452 120 Q N 0.637 120.405 119.800 -0.053 0.000 2.119 120 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 120 Q C 1.897 177.881 176.000 -0.026 0.000 0.972 120 Q CA 1.591 57.375 55.803 -0.033 0.000 0.847 120 Q CB -0.271 28.453 28.738 -0.023 0.000 0.903 120 Q HN 0.240 nan 8.270 nan 0.000 0.433 121 A N 0.425 123.227 122.820 -0.029 0.000 1.883 121 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 121 A C 2.024 179.594 177.584 -0.024 0.000 1.186 121 A CA 1.814 53.839 52.037 -0.021 0.000 0.624 121 A CB -1.022 17.967 19.000 -0.018 0.000 0.822 121 A HN 0.631 nan 8.150 nan 0.000 0.444 122 N N -0.728 117.952 118.700 -0.034 0.000 2.120 122 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 122 N C 1.135 176.632 175.510 -0.023 0.000 1.024 122 N CA 1.200 54.232 53.050 -0.030 0.000 0.852 122 N CB -0.138 38.326 38.487 -0.039 0.000 1.003 122 N HN 0.396 nan 8.380 nan 0.000 0.424 123 D N 0.982 121.368 120.400 -0.023 0.000 2.116 123 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 123 D C 1.264 177.557 176.300 -0.012 0.000 0.998 123 D CA 1.144 55.134 54.000 -0.017 0.000 0.836 123 D CB -0.464 40.326 40.800 -0.017 0.000 0.951 123 D HN 0.277 nan 8.370 nan 0.000 0.449 124 D N -0.208 120.185 120.400 -0.012 0.000 2.178 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 124 D C 2.113 178.409 176.300 -0.007 0.000 0.974 124 D CA 0.156 54.152 54.000 -0.008 0.000 0.841 124 D CB -0.164 40.632 40.800 -0.006 0.000 0.953 124 D HN 0.128 nan 8.370 nan 0.000 0.478 125 L N 1.081 122.298 121.223 -0.009 0.000 2.072 125 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 125 L C 2.106 178.973 176.870 -0.006 0.000 1.079 125 L CA 1.620 56.455 54.840 -0.007 0.000 0.752 125 L CB -0.483 41.570 42.059 -0.009 0.000 0.906 125 L HN -0.190 nan 8.230 nan 0.000 0.436 126 E N -0.052 120.143 120.200 -0.008 0.000 2.085 126 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 126 E C 2.439 179.036 176.600 -0.004 0.000 0.994 126 E CA 1.509 57.905 56.400 -0.006 0.000 0.801 126 E CB -0.309 29.387 29.700 -0.008 0.000 0.743 126 E HN 0.361 nan 8.360 nan 0.000 0.453 127 R N -0.463 120.034 120.500 -0.004 0.000 2.103 127 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 127 R C 2.099 178.399 176.300 -0.001 0.000 1.142 127 R CA 1.662 57.760 56.100 -0.002 0.000 0.960 127 R CB -0.413 29.885 30.300 -0.003 0.000 0.858 127 R HN 0.290 nan 8.270 nan 0.000 0.439 128 A N 0.436 123.255 122.820 -0.001 0.000 2.016 128 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 128 A C 1.992 179.577 177.584 0.001 0.000 1.162 128 A CA 1.112 53.148 52.037 -0.001 0.000 0.662 128 A CB -0.238 18.761 19.000 -0.001 0.000 0.812 128 A HN 0.317 nan 8.150 nan 0.000 0.450 129 K N -0.413 119.987 120.400 0.000 0.000 1.985 129 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 129 K C 2.263 178.866 176.600 0.004 0.000 1.047 129 K CA 1.375 57.663 56.287 0.002 0.000 0.932 129 K CB -0.142 32.358 32.500 0.000 0.000 0.716 129 K HN 0.197 nan 8.250 nan 0.000 0.439 130 R N 0.270 120.772 120.500 0.003 0.000 2.096 130 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 130 R C 2.294 178.598 176.300 0.008 0.000 1.139 130 R CA 1.704 57.807 56.100 0.005 0.000 0.952 130 R CB -1.247 29.055 30.300 0.003 0.000 0.854 130 R HN 0.401 nan 8.270 nan 0.000 0.436 131 A N 0.164 122.988 122.820 0.006 0.000 1.972 131 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 131 A C 2.254 179.844 177.584 0.010 0.000 1.169 131 A CA 1.977 54.018 52.037 0.007 0.000 0.635 131 A CB -0.629 18.374 19.000 0.004 0.000 0.810 131 A HN 0.361 nan 8.150 nan 0.000 0.446 132 T N 0.205 114.764 114.554 0.008 0.000 2.698 132 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 132 T C 1.772 176.483 174.700 0.018 0.000 1.044 132 T CA 1.442 63.548 62.100 0.010 0.000 1.149 132 T CB -0.338 68.534 68.868 0.006 0.000 0.864 132 T HN 0.255 nan 8.240 nan 0.000 0.419 133 I N 1.328 121.909 120.570 0.017 0.000 2.118 133 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 133 I C 2.566 178.700 176.117 0.028 0.000 1.070 133 I CA 0.755 62.069 61.300 0.022 0.000 1.327 133 I CB -1.274 36.736 38.000 0.016 0.000 1.034 133 I HN 0.059 nan 8.210 nan 0.000 0.405 134 V N 0.793 120.720 119.914 0.023 0.000 2.287 134 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 134 V C 2.633 178.749 176.094 0.037 0.000 1.053 134 V CA 2.206 64.520 62.300 0.024 0.000 1.027 134 V CB -1.097 30.737 31.823 0.017 0.000 0.646 134 V HN 0.648 nan 8.190 nan 0.000 0.447 135 S N -0.212 115.511 115.700 0.038 0.000 2.383 135 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 135 S C 1.961 176.614 174.600 0.089 0.000 1.026 135 S CA 1.347 59.578 58.200 0.051 0.000 0.981 135 S CB -0.585 62.634 63.200 0.032 0.000 0.818 135 S HN 0.495 nan 8.310 nan 0.000 0.472 136 L N 1.203 122.478 121.223 0.086 0.000 2.156 136 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 136 L C 2.892 179.854 176.870 0.153 0.000 1.095 136 L CA 1.324 56.251 54.840 0.145 0.000 0.770 136 L CB -0.513 41.608 42.059 0.104 0.000 0.914 136 L HN 0.372 nan 8.230 nan 0.000 0.439 137 E N -0.002 120.248 120.200 0.083 0.000 2.110 137 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 137 E C 1.582 178.202 176.600 0.033 0.000 0.988 137 E CA 1.199 57.627 56.400 0.047 0.000 0.804 137 E CB -0.009 29.707 29.700 0.026 0.000 0.745 137 E HN 0.475 nan 8.360 nan 0.000 0.458 138 D N 0.219 120.652 120.400 0.056 0.000 2.117 138 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 138 D C 1.644 177.985 176.300 0.067 0.000 0.982 138 D CA 0.591 54.619 54.000 0.047 0.000 0.828 138 D CB -0.315 40.519 40.800 0.057 0.000 0.967 138 D HN 0.087 nan 8.370 nan 0.000 0.464 139 F N 2.561 122.511 119.950 -0.001 0.000 2.069 139 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 139 F C 2.074 177.874 175.800 0.000 0.000 1.113 139 F CA 1.409 59.409 58.000 -0.000 0.000 1.214 139 F CB -0.233 38.768 39.000 0.000 0.000 0.978 139 F HN -0.211 nan 8.300 nan 0.000 0.474 140 E N 0.348 120.335 120.200 -0.355 0.000 2.147 140 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 140 E C 2.142 178.561 176.600 -0.302 0.000 1.005 140 E CA 1.436 57.597 56.400 -0.397 0.000 0.810 140 E CB -0.539 29.084 29.700 -0.129 0.000 0.736 140 E HN 0.592 nan 8.360 nan 0.000 0.460 141 Q N -0.030 119.660 119.800 -0.183 0.000 2.123 141 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 141 Q C 2.223 178.138 176.000 -0.142 0.000 0.966 141 Q CA 0.851 56.579 55.803 -0.126 0.000 0.845 141 Q CB -0.270 28.427 28.738 -0.068 0.000 0.907 141 Q HN 0.052 nan 8.270 nan 0.000 0.439 142 R N 0.779 121.178 120.500 -0.168 0.000 2.092 142 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 142 R C 2.131 178.304 176.300 -0.212 0.000 1.119 142 R CA 0.597 56.611 56.100 -0.144 0.000 0.970 142 R CB -0.660 29.598 30.300 -0.071 0.000 0.864 142 R HN 0.199 nan 8.270 nan 0.000 0.440 143 L N 0.689 121.656 121.223 -0.427 0.000 2.046 143 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 143 L C 1.308 178.053 176.870 -0.207 0.000 1.077 143 L CA 1.842 56.448 54.840 -0.390 0.000 0.747 143 L CB -0.619 41.042 42.059 -0.664 0.000 0.896 143 L HN 0.175 nan 8.230 nan 0.000 0.432 144 N N -0.423 118.160 118.700 -0.195 0.000 2.166 144 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 144 N C 1.810 177.273 175.510 -0.078 0.000 1.019 144 N CA 1.406 54.389 53.050 -0.113 0.000 0.856 144 N CB -0.329 38.100 38.487 -0.098 0.000 0.993 144 N HN 0.509 nan 8.380 nan 0.000 0.426 145 Q N 0.742 120.492 119.800 -0.084 0.000 2.096 145 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 145 Q C 1.832 177.807 176.000 -0.042 0.000 0.982 145 Q CA 1.941 57.708 55.803 -0.059 0.000 0.850 145 Q CB -0.284 28.418 28.738 -0.060 0.000 0.901 145 Q HN 0.364 nan 8.270 nan 0.000 0.422 146 A N 0.208 123.000 122.820 -0.045 0.000 1.873 146 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 146 A C 2.118 179.698 177.584 -0.006 0.000 1.186 146 A CA 1.367 53.393 52.037 -0.019 0.000 0.616 146 A CB -0.743 18.247 19.000 -0.016 0.000 0.823 146 A HN 0.488 nan 8.150 nan 0.000 0.442 147 I N -0.313 120.245 120.570 -0.019 0.000 2.194 147 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 147 I C 2.526 178.649 176.117 0.010 0.000 1.093 147 I CA 1.856 63.153 61.300 -0.006 0.000 1.355 147 I CB -0.408 37.580 38.000 -0.020 0.000 1.046 147 I HN 0.451 nan 8.210 nan 0.000 0.413 148 E N 0.165 120.367 120.200 0.002 0.000 2.077 148 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 148 E C 2.215 178.850 176.600 0.057 0.000 0.989 148 E CA 1.058 57.470 56.400 0.020 0.000 0.800 148 E CB -0.061 29.635 29.700 -0.008 0.000 0.746 148 E HN 0.227 nan 8.360 nan 0.000 0.452 149 R N 1.398 121.921 120.500 0.039 0.000 2.081 149 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 149 R C 1.972 178.342 176.300 0.117 0.000 1.131 149 R CA 1.701 57.844 56.100 0.073 0.000 0.960 149 R CB -0.435 29.886 30.300 0.034 0.000 0.856 149 R HN 0.149 nan 8.270 nan 0.000 0.436 150 N N -0.146 118.597 118.700 0.072 0.000 2.084 150 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 150 N C 1.514 177.064 175.510 0.066 0.000 1.030 150 N CA 1.642 54.727 53.050 0.060 0.000 0.849 150 N CB -0.116 38.391 38.487 0.034 0.000 1.012 150 N HN 0.345 nan 8.380 nan 0.000 0.423 151 A N 0.529 123.394 122.820 0.075 0.000 1.908 151 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 151 A C 2.062 179.703 177.584 0.096 0.000 1.181 151 A CA 1.073 53.152 52.037 0.069 0.000 0.627 151 A CB -1.063 17.979 19.000 0.070 0.000 0.818 151 A HN 0.475 nan 8.150 nan 0.000 0.445 152 F N 0.281 120.227 119.950 -0.007 0.000 2.146 152 F HA -0.083 4.444 4.527 0.000 0.000 0.298 152 F C 1.929 177.727 175.800 -0.005 0.000 1.096 152 F CA 1.424 59.421 58.000 -0.006 0.000 1.275 152 F CB -0.312 38.684 39.000 -0.007 0.000 1.008 152 F HN 0.142 nan 8.300 nan 0.000 0.480 153 L N 0.262 121.520 121.223 0.058 0.000 1.997 153 L HA -0.314 4.026 4.340 -0.000 0.000 0.216 153 L C 2.430 179.232 176.870 -0.115 0.000 1.074 153 L CA 2.119 56.937 54.840 -0.038 0.000 0.763 153 L CB -0.806 41.270 42.059 0.028 0.000 0.890 153 L HN 0.184 nan 8.230 nan 0.000 0.434 154 E N -0.612 119.543 120.200 -0.075 0.000 2.118 154 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 154 E C 2.296 178.820 176.600 -0.127 0.000 0.992 154 E CA 1.572 57.926 56.400 -0.076 0.000 0.804 154 E CB -0.137 29.540 29.700 -0.039 0.000 0.741 154 E HN 0.583 nan 8.360 nan 0.000 0.458 155 S N 0.768 116.349 115.700 -0.199 0.000 2.383 155 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 155 S C 1.861 176.281 174.600 -0.299 0.000 1.026 155 S CA 1.024 59.079 58.200 -0.241 0.000 0.981 155 S CB -0.111 62.924 63.200 -0.275 0.000 0.818 155 S HN 0.202 nan 8.310 nan 0.000 0.472 156 E N 0.978 120.920 120.200 -0.430 0.000 2.072 156 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 156 E C 2.097 178.595 176.600 -0.170 0.000 0.985 156 E CA 1.321 57.526 56.400 -0.325 0.000 0.801 156 E CB -0.348 29.157 29.700 -0.324 0.000 0.750 156 E HN 0.518 nan 8.360 nan 0.000 0.452 157 L N 1.230 122.372 121.223 -0.136 0.000 2.131 157 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 157 L C 1.787 178.615 176.870 -0.071 0.000 1.092 157 L CA 0.914 55.705 54.840 -0.082 0.000 0.759 157 L CB -0.267 41.755 42.059 -0.062 0.000 0.903 157 L HN 0.084 nan 8.230 nan 0.000 0.435 158 D N -0.610 119.741 120.400 -0.082 0.000 2.224 158 D HA -0.186 4.454 4.640 -0.000 0.000 0.205 158 D C 1.991 178.254 176.300 -0.061 0.000 0.965 158 D CA 0.752 54.714 54.000 -0.064 0.000 0.852 158 D CB -0.036 40.727 40.800 -0.062 0.000 0.947 158 D HN 0.392 nan 8.370 nan 0.000 0.494 159 E N 1.096 121.248 120.200 -0.079 0.000 2.072 159 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 159 E C 1.922 178.492 176.600 -0.049 0.000 0.985 159 E CA 0.857 57.217 56.400 -0.067 0.000 0.801 159 E CB 0.146 29.793 29.700 -0.088 0.000 0.750 159 E HN 0.115 nan 8.360 nan 0.000 0.452 160 K N 0.749 121.117 120.400 -0.052 0.000 2.097 160 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 160 K C 2.256 178.839 176.600 -0.030 0.000 1.050 160 K CA 1.407 57.672 56.287 -0.037 0.000 0.938 160 K CB -0.104 32.374 32.500 -0.037 0.000 0.718 160 K HN 0.047 nan 8.250 nan 0.000 0.442 161 E N 0.660 120.841 120.200 -0.032 0.000 2.085 161 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 161 E C 1.679 178.266 176.600 -0.022 0.000 0.994 161 E CA 1.718 58.103 56.400 -0.025 0.000 0.801 161 E CB -0.098 29.587 29.700 -0.026 0.000 0.743 161 E HN 0.284 nan 8.360 nan 0.000 0.453 162 S N 1.320 117.006 115.700 -0.024 0.000 2.370 162 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 162 S C 2.013 176.603 174.600 -0.017 0.000 1.033 162 S CA 1.312 59.500 58.200 -0.020 0.000 1.011 162 S CB -0.477 62.709 63.200 -0.023 0.000 0.852 162 S HN 0.319 nan 8.310 nan 0.000 0.457 163 L N 1.591 122.804 121.223 -0.018 0.000 2.012 163 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 163 L C 1.888 178.751 176.870 -0.012 0.000 1.073 163 L CA 1.728 56.559 54.840 -0.014 0.000 0.748 163 L CB -0.384 41.666 42.059 -0.015 0.000 0.891 163 L HN 0.276 nan 8.230 nan 0.000 0.431 164 L N -0.824 120.392 121.223 -0.013 0.000 2.418 164 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 164 L C 2.269 179.134 176.870 -0.009 0.000 1.125 164 L CA 0.598 55.432 54.840 -0.010 0.000 0.835 164 L CB -0.524 41.528 42.059 -0.011 0.000 0.953 164 L HN 0.355 nan 8.230 nan 0.000 0.454 165 V N -3.848 116.060 119.914 -0.010 0.000 3.041 165 V HA -0.098 4.022 4.120 -0.000 0.000 0.260 165 V C 2.456 178.545 176.094 -0.008 0.000 1.105 165 V CA 1.401 63.696 62.300 -0.009 0.000 1.125 165 V CB -0.493 31.324 31.823 -0.010 0.000 0.730 165 V HN 0.481 nan 8.190 nan 0.000 0.479 166 S N 0.105 115.800 115.700 -0.007 0.000 2.489 166 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 166 S C 0.814 175.411 174.600 -0.005 0.000 0.995 166 S CA 0.380 58.576 58.200 -0.006 0.000 0.934 166 S CB -0.761 62.435 63.200 -0.006 0.000 0.771 166 S HN 0.431 nan 8.310 nan 0.000 0.522 167 V N 3.482 123.393 119.914 -0.006 0.000 2.655 167 V HA 0.319 4.439 4.120 -0.000 0.000 0.300 167 V C 0.245 176.337 176.094 -0.004 0.000 1.044 167 V CA 0.011 62.308 62.300 -0.005 0.000 1.095 167 V CB 0.359 32.179 31.823 -0.005 0.000 0.952 167 V HN 0.798 nan 8.190 nan 0.000 0.485 168 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 168 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 168 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 168 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 168 Q HN 0.000 nan 8.270 nan 0.000 0.481