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 1iu9_1_A DATA FIRST_RESID 103 DATA SEQUENCE MIEETAKKVK ELGFKKAGLL ATTGTIVSGV YEKEFSKYGV EIMTPTEDEQ DATA SEQUENCE KDVMRGIYEG VKAGNLKLGR ELLLKTAKIL EERGAECIIA GCTEVSVVLK DATA SEQUENCE QDDLKVPLID P 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 103 M HA 0.000 nan 4.480 nan 0.000 0.227 103 M C 0.000 176.285 176.300 -0.025 0.000 1.140 103 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 103 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 104 I N 0.945 121.471 120.570 -0.073 0.000 2.226 104 I HA -0.226 3.948 4.170 0.006 0.000 0.245 104 I C 2.227 178.301 176.117 -0.072 0.000 1.100 104 I CA 2.296 63.516 61.300 -0.134 0.000 1.374 104 I CB -1.175 36.625 38.000 -0.334 0.000 1.057 104 I HN 0.857 nan 8.210 nan 0.000 0.413 105 E N 0.829 120.992 120.200 -0.062 0.000 2.150 105 E HA -0.211 4.142 4.350 0.006 0.000 0.193 105 E C 1.700 178.230 176.600 -0.117 0.000 0.985 105 E CA 0.971 57.343 56.400 -0.046 0.000 0.814 105 E CB -0.259 29.452 29.700 0.019 0.000 0.752 105 E HN 0.391 nan 8.360 nan 0.000 0.466 106 E N 0.775 120.919 120.200 -0.093 0.000 2.107 106 E HA -0.072 4.281 4.350 0.006 0.000 0.191 106 E C 2.162 178.667 176.600 -0.158 0.000 0.982 106 E CA 1.402 57.732 56.400 -0.117 0.000 0.809 106 E CB -0.300 29.364 29.700 -0.059 0.000 0.756 106 E HN 0.336 nan 8.360 nan 0.000 0.459 107 T N 1.362 115.858 114.554 -0.096 0.000 2.746 107 T HA -0.114 4.240 4.350 0.006 0.000 0.267 107 T C 1.955 176.505 174.700 -0.250 0.000 1.039 107 T CA 1.462 63.544 62.100 -0.029 0.000 1.142 107 T CB -0.199 68.787 68.868 0.197 0.000 0.866 107 T HN 0.257 nan 8.240 nan 0.000 0.444 108 A N 2.793 125.250 122.820 -0.606 0.000 1.883 108 A HA -0.207 4.117 4.320 0.006 0.000 0.217 108 A C 2.234 179.237 177.584 -0.969 0.000 1.186 108 A CA 2.121 53.396 52.037 -1.270 0.000 0.624 108 A CB -0.550 17.816 19.000 -1.057 0.000 0.822 108 A HN 0.712 nan 8.150 nan 0.000 0.444 109 K N -0.498 119.301 120.400 -1.001 0.000 2.097 109 K HA -0.178 4.146 4.320 0.006 0.000 0.206 109 K C 1.924 178.212 176.600 -0.519 0.000 1.049 109 K CA 1.648 57.299 56.287 -1.060 0.000 0.933 109 K CB -0.249 31.780 32.500 -0.784 0.000 0.717 109 K HN 0.258 nan 8.250 nan 0.000 0.442 110 K N 1.916 122.106 120.400 -0.351 0.000 2.057 110 K HA -0.066 4.257 4.320 0.006 0.000 0.207 110 K C 1.908 178.391 176.600 -0.195 0.000 1.049 110 K CA 1.334 57.494 56.287 -0.212 0.000 0.931 110 K CB -0.363 32.062 32.500 -0.124 0.000 0.714 110 K HN 0.087 nan 8.250 nan 0.000 0.440 111 V N 1.366 121.181 119.914 -0.164 0.000 2.358 111 V HA -0.171 3.952 4.120 0.006 0.000 0.246 111 V C 2.509 178.536 176.094 -0.112 0.000 1.047 111 V CA 1.680 63.965 62.300 -0.025 0.000 1.035 111 V CB -0.504 31.442 31.823 0.205 0.000 0.658 111 V HN 0.326 nan 8.190 nan 0.000 0.452 112 K N 0.504 120.791 120.400 -0.188 0.000 2.097 112 K HA -0.159 4.164 4.320 0.006 0.000 0.205 112 K C 2.023 178.532 176.600 -0.151 0.000 1.050 112 K CA 1.512 57.722 56.287 -0.128 0.000 0.938 112 K CB -0.231 32.178 32.500 -0.150 0.000 0.718 112 K HN 0.569 nan 8.250 nan 0.000 0.442 113 E N 0.175 120.254 120.200 -0.202 0.000 2.338 113 E HA -0.085 4.268 4.350 0.006 0.000 0.197 113 E C 1.558 178.020 176.600 -0.230 0.000 1.007 113 E CA 0.414 56.709 56.400 -0.176 0.000 0.849 113 E CB 0.073 29.675 29.700 -0.163 0.000 0.774 113 E HN 0.238 nan 8.360 nan 0.000 0.506 114 L N -0.530 120.470 121.223 -0.372 0.000 2.591 114 L HA 0.143 4.487 4.340 0.006 0.000 0.228 114 L C 1.296 177.779 176.870 -0.646 0.000 1.133 114 L CA 0.271 54.741 54.840 -0.618 0.000 0.880 114 L CB 0.105 41.517 42.059 -1.078 0.000 1.033 114 L HN 0.253 nan 8.230 nan 0.000 0.450 115 G N -0.306 108.296 108.800 -0.330 0.000 2.148 115 G HA2 -0.292 3.671 3.960 0.006 0.000 0.254 115 G HA3 -0.292 3.671 3.960 0.006 0.000 0.254 115 G C 0.062 175.014 174.900 0.086 0.000 0.981 115 G CA -0.324 44.711 45.100 -0.108 0.000 0.670 115 G HN 0.126 nan 8.290 nan 0.000 0.528 116 F N 0.330 120.300 119.950 0.033 0.000 2.399 116 F HA 0.534 5.063 4.527 0.003 0.000 0.342 116 F C 1.502 177.344 175.800 0.071 0.000 1.106 116 F CA -0.995 57.035 58.000 0.051 0.000 1.196 116 F CB 1.262 40.299 39.000 0.063 0.000 1.163 116 F HN -0.061 nan 8.300 nan 0.000 0.547 117 K N 0.930 121.488 120.400 0.263 0.000 2.391 117 K HA 0.118 4.441 4.320 0.006 0.000 0.197 117 K C 0.129 176.823 176.600 0.157 0.000 1.087 117 K CA 0.145 56.541 56.287 0.181 0.000 1.012 117 K CB 0.760 33.334 32.500 0.124 0.000 0.925 117 K HN 0.421 nan 8.250 nan 0.000 0.547 118 K N 1.027 121.502 120.400 0.125 0.000 2.541 118 K HA 0.426 4.749 4.320 0.006 0.000 0.250 118 K C -1.862 174.752 176.600 0.022 0.000 0.950 118 K CA -0.360 55.964 56.287 0.060 0.000 0.805 118 K CB 1.980 34.487 32.500 0.010 0.000 1.166 118 K HN -0.005 nan 8.250 nan 0.000 0.430 119 A N 2.597 125.423 122.820 0.011 0.000 2.331 119 A HA 0.710 5.033 4.320 0.006 0.000 0.320 119 A C -0.174 177.328 177.584 -0.136 0.000 1.138 119 A CA -0.622 51.389 52.037 -0.043 0.000 0.790 119 A CB 1.401 20.410 19.000 0.015 0.000 1.206 119 A HN 0.760 nan 8.150 nan 0.000 0.470 120 G N 0.341 109.063 108.800 -0.129 0.000 2.395 120 G HA2 0.525 4.488 3.960 0.006 0.000 0.283 120 G HA3 0.525 4.488 3.960 0.006 0.000 0.283 120 G C -0.882 173.901 174.900 -0.195 0.000 1.178 120 G CA -0.196 44.817 45.100 -0.145 0.000 0.837 120 G HN 0.936 nan 8.290 nan 0.000 0.518 121 L N 2.190 123.276 121.223 -0.228 0.000 2.356 121 L HA 0.615 4.958 4.340 0.006 0.000 0.277 121 L C -0.845 175.884 176.870 -0.234 0.000 0.996 121 L CA -0.641 54.013 54.840 -0.312 0.000 0.822 121 L CB 1.673 43.449 42.059 -0.472 0.000 1.256 121 L HN 0.397 nan 8.230 nan 0.000 0.413 122 L N 6.150 127.246 121.223 -0.211 0.000 2.324 122 L HA 0.903 5.247 4.340 0.006 0.000 0.274 122 L C -0.174 176.605 176.870 -0.151 0.000 1.012 122 L CA -0.175 54.577 54.840 -0.147 0.000 0.859 122 L CB 1.040 43.034 42.059 -0.107 0.000 1.224 122 L HN 0.864 nan 8.230 nan 0.000 0.429 123 A N 1.474 124.216 122.820 -0.131 0.000 2.529 123 A HA 0.790 5.113 4.320 0.006 0.000 0.296 123 A C -0.222 177.348 177.584 -0.023 0.000 1.205 123 A CA -0.444 51.542 52.037 -0.085 0.000 0.671 123 A CB 1.317 20.244 19.000 -0.123 0.000 1.301 123 A HN 0.497 nan 8.150 nan 0.000 0.450 124 T N -2.059 112.516 114.554 0.034 0.000 2.813 124 T HA 0.375 4.729 4.350 0.006 0.000 0.297 124 T C 1.025 175.765 174.700 0.066 0.000 1.036 124 T CA 0.784 62.939 62.100 0.093 0.000 1.044 124 T CB 0.506 69.467 68.868 0.155 0.000 0.993 124 T HN 0.566 nan 8.240 nan 0.000 0.535 125 T N 1.514 116.111 114.554 0.072 0.000 2.867 125 T HA 0.062 4.415 4.350 0.006 0.000 0.268 125 T C 2.316 177.043 174.700 0.045 0.000 1.057 125 T CA 1.265 63.392 62.100 0.044 0.000 1.136 125 T CB -0.915 67.975 68.868 0.036 0.000 0.874 125 T HN 0.850 nan 8.240 nan 0.000 0.466 126 G N 1.243 110.075 108.800 0.054 0.000 2.440 126 G HA2 -0.233 3.730 3.960 0.006 0.000 0.218 126 G HA3 -0.233 3.730 3.960 0.006 0.000 0.218 126 G C 1.707 176.645 174.900 0.063 0.000 1.154 126 G CA 1.451 46.580 45.100 0.050 0.000 0.767 126 G HN 0.435 nan 8.290 nan 0.000 0.552 127 T N 1.135 115.738 114.554 0.083 0.000 2.777 127 T HA 0.012 4.365 4.350 0.006 0.000 0.266 127 T C 2.375 177.143 174.700 0.114 0.000 1.040 127 T CA 0.806 62.977 62.100 0.118 0.000 1.141 127 T CB -0.113 68.852 68.868 0.163 0.000 0.868 127 T HN 0.249 nan 8.240 nan 0.000 0.444 128 I N 0.770 121.381 120.570 0.068 0.000 2.439 128 I HA -0.090 4.083 4.170 0.006 0.000 0.251 128 I C 2.305 178.448 176.117 0.044 0.000 1.139 128 I CA 0.695 62.022 61.300 0.043 0.000 1.438 128 I CB -0.267 37.736 38.000 0.004 0.000 1.085 128 I HN 0.099 nan 8.210 nan 0.000 0.427 129 V N 0.810 120.749 119.914 0.041 0.000 2.453 129 V HA -0.218 3.905 4.120 0.006 0.000 0.247 129 V C 2.617 178.735 176.094 0.040 0.000 1.048 129 V CA 2.055 64.375 62.300 0.034 0.000 1.049 129 V CB -0.601 31.238 31.823 0.027 0.000 0.672 129 V HN 0.576 nan 8.190 nan 0.000 0.457 130 S N 0.621 116.352 115.700 0.051 0.000 2.423 130 S HA 0.005 4.478 4.470 0.006 0.000 0.231 130 S C 1.802 176.437 174.600 0.058 0.000 1.014 130 S CA 0.936 59.166 58.200 0.050 0.000 0.965 130 S CB -0.471 62.762 63.200 0.055 0.000 0.785 130 S HN 1.272 nan 8.310 nan 0.000 0.495 131 G N 0.806 109.651 108.800 0.074 0.000 2.225 131 G HA2 -0.313 3.650 3.960 0.006 0.000 0.267 131 G HA3 -0.313 3.650 3.960 0.006 0.000 0.267 131 G C 0.767 175.728 174.900 0.101 0.000 1.024 131 G CA 0.791 45.941 45.100 0.084 0.000 0.784 131 G HN 1.456 nan 8.290 nan 0.000 0.507 132 V N -3.869 116.110 119.914 0.108 0.000 2.515 132 V HA -0.111 4.012 4.120 0.006 0.000 0.250 132 V C 2.094 178.234 176.094 0.076 0.000 1.058 132 V CA 2.181 64.520 62.300 0.065 0.000 1.064 132 V CB -0.859 30.970 31.823 0.010 0.000 0.675 132 V HN 0.388 nan 8.190 nan 0.000 0.461 133 Y N 1.575 121.918 120.300 0.072 0.000 2.163 133 Y HA -0.057 4.495 4.550 0.002 0.000 0.288 133 Y C 2.698 178.672 175.900 0.124 0.000 1.136 133 Y CA 2.223 60.377 58.100 0.091 0.000 1.147 133 Y CB -0.396 38.012 38.460 -0.087 0.000 0.987 133 Y HN 0.263 nan 8.280 nan 0.000 0.509 134 E N 0.330 120.656 120.200 0.209 0.000 2.085 134 E HA -0.235 4.118 4.350 0.006 0.000 0.194 134 E C 2.051 178.762 176.600 0.185 0.000 0.994 134 E CA 1.572 58.066 56.400 0.157 0.000 0.801 134 E CB -0.184 29.572 29.700 0.092 0.000 0.743 134 E HN 0.346 nan 8.360 nan 0.000 0.453 135 K N 0.729 121.220 120.400 0.150 0.000 1.985 135 K HA -0.213 4.111 4.320 0.006 0.000 0.210 135 K C 1.870 178.555 176.600 0.141 0.000 1.047 135 K CA 1.499 57.855 56.287 0.116 0.000 0.932 135 K CB 0.019 32.565 32.500 0.076 0.000 0.716 135 K HN -0.052 nan 8.250 nan 0.000 0.439 136 E N 0.111 120.411 120.200 0.167 0.000 2.110 136 E HA -0.174 4.180 4.350 0.006 0.000 0.193 136 E C 2.006 178.749 176.600 0.239 0.000 0.988 136 E CA 1.145 57.644 56.400 0.164 0.000 0.804 136 E CB -0.303 29.468 29.700 0.117 0.000 0.745 136 E HN 0.339 nan 8.360 nan 0.000 0.458 137 F N 1.514 121.547 119.950 0.139 0.000 2.234 137 F HA -0.143 4.386 4.527 0.002 0.000 0.299 137 F C 2.697 178.595 175.800 0.164 0.000 1.087 137 F CA 1.276 59.383 58.000 0.179 0.000 1.340 137 F CB -0.557 38.541 39.000 0.162 0.000 1.031 137 F HN -0.000 nan 8.300 nan 0.000 0.500 138 S N -0.076 115.786 115.700 0.271 0.000 2.419 138 S HA -0.207 4.267 4.470 0.006 0.000 0.233 138 S C 1.829 176.478 174.600 0.080 0.000 1.016 138 S CA 0.975 59.270 58.200 0.158 0.000 0.974 138 S CB -0.596 62.671 63.200 0.112 0.000 0.786 138 S HN 0.397 nan 8.310 nan 0.000 0.492 139 K N -0.231 120.191 120.400 0.036 0.000 2.442 139 K HA -0.007 4.317 4.320 0.006 0.000 0.198 139 K C 0.464 176.884 176.600 -0.301 0.000 1.044 139 K CA 1.095 57.300 56.287 -0.138 0.000 0.948 139 K CB -0.205 32.171 32.500 -0.207 0.000 0.762 139 K HN 0.587 nan 8.250 nan 0.000 0.472 140 Y N -0.751 119.537 120.300 -0.020 0.000 2.557 140 Y HA 0.195 4.749 4.550 0.008 0.000 0.247 140 Y C 1.150 177.053 175.900 0.006 0.000 1.164 140 Y CA -0.051 58.028 58.100 -0.036 0.000 1.218 140 Y CB 1.417 39.815 38.460 -0.104 0.000 1.210 140 Y HN 0.144 nan 8.280 nan 0.000 0.529 141 G N 0.685 109.567 108.800 0.136 0.000 2.143 141 G HA2 -0.261 3.703 3.960 0.006 0.000 0.248 141 G HA3 -0.261 3.703 3.960 0.006 0.000 0.248 141 G C -0.251 174.745 174.900 0.159 0.000 0.991 141 G CA 0.325 45.497 45.100 0.120 0.000 0.689 141 G HN 0.128 nan 8.290 nan 0.000 0.522 142 V N 0.113 120.164 119.914 0.228 0.000 2.532 142 V HA 0.594 4.717 4.120 0.006 0.000 0.295 142 V C 0.495 176.770 176.094 0.301 0.000 1.041 142 V CA -0.713 61.762 62.300 0.293 0.000 0.926 142 V CB 1.928 34.005 31.823 0.423 0.000 0.992 142 V HN 0.414 nan 8.190 nan 0.000 0.457 143 E N 3.431 123.755 120.200 0.207 0.000 2.216 143 E HA 0.416 4.769 4.350 0.006 0.000 0.279 143 E C -1.202 175.424 176.600 0.043 0.000 0.997 143 E CA -0.701 55.771 56.400 0.121 0.000 0.817 143 E CB 1.190 30.934 29.700 0.073 0.000 1.096 143 E HN 0.453 nan 8.360 nan 0.000 0.393 144 I N 4.908 125.461 120.570 -0.029 0.000 2.359 144 I HA 0.224 4.398 4.170 0.006 0.000 0.294 144 I C 0.033 176.087 176.117 -0.105 0.000 0.987 144 I CA -0.396 60.807 61.300 -0.160 0.000 1.225 144 I CB 1.232 39.109 38.000 -0.205 0.000 1.366 144 I HN 0.655 nan 8.210 nan 0.000 0.466 145 M N 6.219 125.743 119.600 -0.127 0.000 2.149 145 M HA 0.327 4.810 4.480 0.006 0.000 0.342 145 M C -0.094 176.138 176.300 -0.112 0.000 1.068 145 M CA -0.479 54.765 55.300 -0.094 0.000 0.991 145 M CB 1.730 34.281 32.600 -0.081 0.000 1.596 145 M HN 0.589 nan 8.290 nan 0.000 0.439 146 T N 1.002 115.505 114.554 -0.086 0.000 2.887 146 T HA 0.753 5.107 4.350 0.006 0.000 0.288 146 T C -2.656 172.007 174.700 -0.061 0.000 1.021 146 T CA -1.878 60.170 62.100 -0.085 0.000 1.000 146 T CB 1.324 70.148 68.868 -0.073 0.000 1.034 146 T HN 0.273 nan 8.240 nan 0.000 0.467 147 P HA 0.247 nan 4.420 nan 0.000 0.273 147 P C 0.549 177.830 177.300 -0.031 0.000 1.250 147 P CA -0.446 62.628 63.100 -0.043 0.000 0.793 147 P CB 0.124 31.798 31.700 -0.043 0.000 1.011 148 T N -2.883 111.656 114.554 -0.024 0.000 2.680 148 T HA 0.009 4.363 4.350 0.006 0.000 0.314 148 T C 1.175 175.866 174.700 -0.014 0.000 1.045 148 T CA -0.128 61.962 62.100 -0.017 0.000 1.025 148 T CB 0.263 69.122 68.868 -0.014 0.000 1.000 148 T HN 0.444 nan 8.240 nan 0.000 0.535 149 E N -0.154 120.040 120.200 -0.010 0.000 2.110 149 E HA -0.163 4.191 4.350 0.006 0.000 0.193 149 E C 1.665 178.262 176.600 -0.004 0.000 0.988 149 E CA 1.373 57.769 56.400 -0.006 0.000 0.804 149 E CB -0.135 29.563 29.700 -0.004 0.000 0.745 149 E HN 0.854 nan 8.360 nan 0.000 0.458 150 D N -0.075 120.322 120.400 -0.005 0.000 2.123 150 D HA -0.124 4.520 4.640 0.006 0.000 0.200 150 D C 1.531 177.828 176.300 -0.005 0.000 0.976 150 D CA 1.054 55.051 54.000 -0.004 0.000 0.831 150 D CB 0.180 40.977 40.800 -0.005 0.000 0.974 150 D HN 0.175 nan 8.370 nan 0.000 0.469 151 E N -0.416 119.778 120.200 -0.010 0.000 2.153 151 E HA -0.221 4.133 4.350 0.006 0.000 0.194 151 E C 1.873 178.465 176.600 -0.013 0.000 0.988 151 E CA 0.720 57.112 56.400 -0.014 0.000 0.811 151 E CB -0.048 29.640 29.700 -0.020 0.000 0.746 151 E HN 0.205 nan 8.360 nan 0.000 0.466 152 Q N 1.576 121.369 119.800 -0.011 0.000 2.224 152 Q HA -0.157 4.186 4.340 0.006 0.000 0.203 152 Q C 1.903 177.908 176.000 0.007 0.000 0.970 152 Q CA 1.347 57.145 55.803 -0.008 0.000 0.865 152 Q CB -0.003 28.730 28.738 -0.008 0.000 0.922 152 Q HN -0.002 nan 8.270 nan 0.000 0.445 153 K N 0.062 120.468 120.400 0.009 0.000 2.103 153 K HA -0.130 4.194 4.320 0.006 0.000 0.204 153 K C 0.768 177.381 176.600 0.023 0.000 1.052 153 K CA 1.526 57.824 56.287 0.019 0.000 0.945 153 K CB -0.042 32.465 32.500 0.012 0.000 0.722 153 K HN 0.196 nan 8.250 nan 0.000 0.443 154 D N 0.437 120.843 120.400 0.010 0.000 2.224 154 D HA -0.085 4.558 4.640 0.006 0.000 0.205 154 D C 1.885 178.187 176.300 0.002 0.000 0.965 154 D CA 0.503 54.507 54.000 0.006 0.000 0.852 154 D CB 0.134 40.932 40.800 -0.003 0.000 0.947 154 D HN -0.024 nan 8.370 nan 0.000 0.494 155 V N 0.746 120.659 119.914 -0.002 0.000 2.358 155 V HA -0.199 3.924 4.120 0.006 0.000 0.246 155 V C 2.386 178.479 176.094 -0.001 0.000 1.047 155 V CA 1.061 63.351 62.300 -0.016 0.000 1.035 155 V CB -0.247 31.560 31.823 -0.026 0.000 0.658 155 V HN 0.230 nan 8.190 nan 0.000 0.452 156 M N -0.560 119.069 119.600 0.049 0.000 2.117 156 M HA -0.134 4.350 4.480 0.006 0.000 0.262 156 M C 2.325 178.724 176.300 0.165 0.000 1.065 156 M CA 1.707 57.096 55.300 0.148 0.000 1.114 156 M CB -1.115 31.582 32.600 0.162 0.000 1.361 156 M HN 0.290 nan 8.290 nan 0.000 0.408 157 R N -0.483 120.071 120.500 0.089 0.000 2.075 157 R HA -0.071 4.273 4.340 0.006 0.000 0.232 157 R C 2.386 178.706 176.300 0.033 0.000 1.126 157 R CA 1.349 57.493 56.100 0.073 0.000 0.963 157 R CB -0.769 29.555 30.300 0.040 0.000 0.858 157 R HN 0.489 nan 8.270 nan 0.000 0.435 158 G N 1.059 109.856 108.800 -0.004 0.000 2.422 158 G HA2 -0.224 3.739 3.960 0.006 0.000 0.218 158 G HA3 -0.224 3.739 3.960 0.006 0.000 0.218 158 G C 1.423 176.270 174.900 -0.087 0.000 1.146 158 G CA 0.653 45.730 45.100 -0.038 0.000 0.769 158 G HN 0.166 nan 8.290 nan 0.000 0.547 159 I N -1.280 119.193 120.570 -0.161 0.000 2.277 159 I HA -0.029 4.144 4.170 0.006 0.000 0.243 159 I C 2.366 178.217 176.117 -0.442 0.000 1.094 159 I CA 0.909 61.989 61.300 -0.367 0.000 1.393 159 I CB -0.097 37.530 38.000 -0.621 0.000 1.078 159 I HN 0.172 nan 8.210 nan 0.000 0.417 160 Y N -0.197 120.101 120.300 -0.004 0.000 2.314 160 Y HA -0.012 4.542 4.550 0.007 0.000 0.294 160 Y C 2.537 178.436 175.900 -0.002 0.000 1.139 160 Y CA 0.529 58.628 58.100 -0.002 0.000 1.162 160 Y CB -0.202 38.258 38.460 -0.001 0.000 1.121 160 Y HN 0.021 nan 8.280 nan 0.000 0.529 161 E N 0.456 120.743 120.200 0.145 0.000 2.274 161 E HA -0.060 4.293 4.350 0.006 0.000 0.194 161 E C 1.877 178.500 176.600 0.039 0.000 0.996 161 E CA 0.898 57.345 56.400 0.079 0.000 0.840 161 E CB -0.125 29.611 29.700 0.061 0.000 0.772 161 E HN 0.508 nan 8.360 nan 0.000 0.491 162 G N 0.223 109.032 108.800 0.016 0.000 2.600 162 G HA2 -0.064 3.899 3.960 0.006 0.000 0.225 162 G HA3 -0.064 3.899 3.960 0.006 0.000 0.225 162 G C 1.423 176.313 174.900 -0.017 0.000 1.623 162 G CA 0.396 45.492 45.100 -0.007 0.000 0.903 162 G HN 0.130 nan 8.290 nan 0.000 0.574 163 V N 1.299 121.186 119.914 -0.046 0.000 2.231 163 V HA -0.195 3.928 4.120 0.006 0.000 0.248 163 V C 2.720 178.794 176.094 -0.034 0.000 1.054 163 V CA 2.482 64.752 62.300 -0.050 0.000 1.015 163 V CB -0.577 31.198 31.823 -0.081 0.000 0.638 163 V HN 0.411 nan 8.190 nan 0.000 0.444 164 K N -0.007 120.368 120.400 -0.041 0.000 2.147 164 K HA -0.115 4.208 4.320 0.006 0.000 0.205 164 K C 2.022 178.643 176.600 0.035 0.000 1.049 164 K CA 1.359 57.651 56.287 0.009 0.000 0.936 164 K CB -0.253 32.283 32.500 0.062 0.000 0.722 164 K HN 0.475 nan 8.250 nan 0.000 0.446 165 A N -0.315 122.528 122.820 0.037 0.000 2.167 165 A HA 0.142 4.465 4.320 0.006 0.000 0.214 165 A C 1.445 179.041 177.584 0.020 0.000 1.151 165 A CA 1.132 53.191 52.037 0.036 0.000 0.735 165 A CB -0.231 18.794 19.000 0.041 0.000 0.802 165 A HN 0.532 nan 8.150 nan 0.000 0.467 166 G N -0.743 108.063 108.800 0.010 0.000 2.195 166 G HA2 -0.245 3.718 3.960 0.006 0.000 0.224 166 G HA3 -0.245 3.718 3.960 0.006 0.000 0.224 166 G C 0.263 175.164 174.900 0.002 0.000 0.990 166 G CA 0.230 45.333 45.100 0.005 0.000 0.639 166 G HN 0.531 nan 8.290 nan 0.000 0.514 167 N N 1.413 120.114 118.700 0.003 0.000 3.124 167 N HA 0.362 5.105 4.740 0.006 0.000 0.284 167 N C 1.879 177.385 175.510 -0.006 0.000 1.209 167 N CA -0.145 52.906 53.050 0.000 0.000 1.149 167 N CB -0.350 38.139 38.487 0.004 0.000 1.434 167 N HN 0.415 nan 8.380 nan 0.000 0.529 168 L N 0.646 121.864 121.223 -0.008 0.000 2.127 168 L HA -0.190 4.154 4.340 0.006 0.000 0.211 168 L C 2.386 179.249 176.870 -0.013 0.000 1.089 168 L CA 1.135 55.967 54.840 -0.013 0.000 0.757 168 L CB -0.206 41.846 42.059 -0.011 0.000 0.899 168 L HN 0.430 nan 8.230 nan 0.000 0.434 169 K N 0.527 120.922 120.400 -0.009 0.000 2.057 169 K HA -0.223 4.100 4.320 0.006 0.000 0.206 169 K C 2.189 178.783 176.600 -0.010 0.000 1.050 169 K CA 1.349 57.630 56.287 -0.009 0.000 0.935 169 K CB -0.065 32.431 32.500 -0.006 0.000 0.715 169 K HN 0.116 nan 8.250 nan 0.000 0.439 170 L N 0.856 122.074 121.223 -0.009 0.000 2.056 170 L HA 0.006 4.350 4.340 0.006 0.000 0.207 170 L C 2.173 179.035 176.870 -0.014 0.000 1.078 170 L CA 2.221 57.056 54.840 -0.008 0.000 0.749 170 L CB -0.969 41.089 42.059 -0.003 0.000 0.901 170 L HN 0.280 nan 8.230 nan 0.000 0.433 171 G N -0.740 108.049 108.800 -0.019 0.000 2.440 171 G HA2 -0.334 3.629 3.960 0.006 0.000 0.218 171 G HA3 -0.334 3.629 3.960 0.006 0.000 0.218 171 G C 1.800 176.681 174.900 -0.031 0.000 1.154 171 G CA 0.851 45.933 45.100 -0.031 0.000 0.767 171 G HN 0.437 nan 8.290 nan 0.000 0.552 172 R N 0.507 120.991 120.500 -0.026 0.000 2.073 172 R HA -0.070 4.273 4.340 0.006 0.000 0.234 172 R C 2.410 178.697 176.300 -0.023 0.000 1.134 172 R CA 1.817 57.902 56.100 -0.024 0.000 0.952 172 R CB -0.451 29.837 30.300 -0.019 0.000 0.850 172 R HN 0.514 nan 8.270 nan 0.000 0.433 173 E N 0.483 120.672 120.200 -0.019 0.000 2.033 173 E HA -0.241 4.112 4.350 0.006 0.000 0.199 173 E C 2.055 178.644 176.600 -0.019 0.000 1.011 173 E CA 1.842 58.232 56.400 -0.017 0.000 0.815 173 E CB -0.147 29.545 29.700 -0.013 0.000 0.755 173 E HN 0.432 nan 8.360 nan 0.000 0.451 174 L N 0.487 121.698 121.223 -0.019 0.000 2.093 174 L HA -0.171 4.172 4.340 0.006 0.000 0.208 174 L C 2.651 179.504 176.870 -0.028 0.000 1.085 174 L CA 0.701 55.529 54.840 -0.021 0.000 0.755 174 L CB -0.321 41.728 42.059 -0.017 0.000 0.904 174 L HN 0.262 nan 8.230 nan 0.000 0.435 175 L N -0.872 120.331 121.223 -0.034 0.000 2.072 175 L HA -0.183 4.160 4.340 0.006 0.000 0.205 175 L C 2.524 179.372 176.870 -0.038 0.000 1.079 175 L CA 0.494 55.309 54.840 -0.041 0.000 0.752 175 L CB -0.403 41.627 42.059 -0.048 0.000 0.906 175 L HN 0.234 nan 8.230 nan 0.000 0.436 176 L N 0.448 121.651 121.223 -0.032 0.000 2.046 176 L HA -0.220 4.124 4.340 0.006 0.000 0.208 176 L C 2.520 179.373 176.870 -0.029 0.000 1.077 176 L CA 1.832 56.654 54.840 -0.029 0.000 0.747 176 L CB -0.660 41.384 42.059 -0.024 0.000 0.896 176 L HN 0.128 nan 8.230 nan 0.000 0.432 177 K N -1.433 118.951 120.400 -0.027 0.000 2.057 177 K HA -0.160 4.164 4.320 0.006 0.000 0.207 177 K C 1.830 178.412 176.600 -0.030 0.000 1.049 177 K CA 1.883 58.155 56.287 -0.025 0.000 0.931 177 K CB -0.132 32.355 32.500 -0.021 0.000 0.714 177 K HN 0.422 nan 8.250 nan 0.000 0.440 178 T N 0.664 115.198 114.554 -0.033 0.000 2.777 178 T HA -0.084 4.270 4.350 0.006 0.000 0.266 178 T C 1.846 176.519 174.700 -0.046 0.000 1.040 178 T CA 1.195 63.272 62.100 -0.039 0.000 1.141 178 T CB -0.224 68.619 68.868 -0.042 0.000 0.868 178 T HN 0.379 nan 8.240 nan 0.000 0.444 179 A N 1.896 124.688 122.820 -0.047 0.000 1.902 179 A HA -0.116 4.207 4.320 0.006 0.000 0.217 179 A C 2.290 179.846 177.584 -0.048 0.000 1.181 179 A CA 1.260 53.266 52.037 -0.051 0.000 0.623 179 A CB -0.329 18.642 19.000 -0.047 0.000 0.818 179 A HN 0.176 nan 8.150 nan 0.000 0.443 180 K N -0.269 120.107 120.400 -0.040 0.000 2.209 180 K HA 0.008 4.331 4.320 0.006 0.000 0.204 180 K C 1.745 178.322 176.600 -0.037 0.000 1.048 180 K CA 1.003 57.268 56.287 -0.036 0.000 0.940 180 K CB -0.463 32.019 32.500 -0.029 0.000 0.729 180 K HN 0.644 nan 8.250 nan 0.000 0.451 181 I N 0.570 121.118 120.570 -0.037 0.000 2.286 181 I HA -0.225 3.948 4.170 0.006 0.000 0.245 181 I C 2.166 178.257 176.117 -0.042 0.000 1.104 181 I CA 0.740 62.018 61.300 -0.036 0.000 1.397 181 I CB -0.166 37.814 38.000 -0.033 0.000 1.072 181 I HN 0.019 nan 8.210 nan 0.000 0.417 182 L N 0.374 121.567 121.223 -0.051 0.000 2.046 182 L HA -0.228 4.115 4.340 0.006 0.000 0.208 182 L C 2.568 179.401 176.870 -0.062 0.000 1.077 182 L CA 1.449 56.254 54.840 -0.060 0.000 0.747 182 L CB -0.593 41.423 42.059 -0.073 0.000 0.896 182 L HN 0.330 nan 8.230 nan 0.000 0.432 183 E N 0.600 120.763 120.200 -0.061 0.000 2.031 183 E HA -0.306 4.048 4.350 0.006 0.000 0.193 183 E C 2.087 178.654 176.600 -0.055 0.000 0.994 183 E CA 1.561 57.922 56.400 -0.065 0.000 0.800 183 E CB -0.012 29.653 29.700 -0.058 0.000 0.752 183 E HN 0.421 nan 8.360 nan 0.000 0.447 184 E N 0.188 120.362 120.200 -0.044 0.000 2.209 184 E HA -0.204 4.150 4.350 0.006 0.000 0.196 184 E C 1.872 178.451 176.600 -0.035 0.000 0.993 184 E CA 0.818 57.196 56.400 -0.036 0.000 0.819 184 E CB 0.061 29.743 29.700 -0.030 0.000 0.745 184 E HN 0.145 nan 8.360 nan 0.000 0.477 185 R N -1.354 119.123 120.500 -0.039 0.000 2.313 185 R HA 0.060 4.403 4.340 0.006 0.000 0.199 185 R C 1.080 177.357 176.300 -0.039 0.000 0.958 185 R CA 0.560 56.639 56.100 -0.036 0.000 1.047 185 R CB 0.540 30.819 30.300 -0.036 0.000 0.955 185 R HN 0.327 nan 8.270 nan 0.000 0.481 186 G N -0.359 108.412 108.800 -0.048 0.000 2.205 186 G HA2 -0.210 3.753 3.960 0.006 0.000 0.180 186 G HA3 -0.210 3.753 3.960 0.006 0.000 0.180 186 G C 0.129 174.984 174.900 -0.075 0.000 1.004 186 G CA -0.258 44.810 45.100 -0.052 0.000 0.670 186 G HN 0.416 nan 8.290 nan 0.000 0.496 187 A N 0.419 123.187 122.820 -0.087 0.000 2.520 187 A HA 0.570 4.893 4.320 0.006 0.000 0.245 187 A C 1.009 178.484 177.584 -0.181 0.000 1.072 187 A CA 1.095 53.062 52.037 -0.116 0.000 0.761 187 A CB 0.154 19.088 19.000 -0.109 0.000 1.004 187 A HN 0.488 nan 8.150 nan 0.000 0.499 188 E N 0.259 120.296 120.200 -0.270 0.000 2.478 188 E HA 0.153 4.506 4.350 0.006 0.000 0.194 188 E C 0.098 176.270 176.600 -0.714 0.000 1.045 188 E CA 0.600 56.678 56.400 -0.536 0.000 0.868 188 E CB -0.083 29.192 29.700 -0.708 0.000 0.885 188 E HN 0.851 nan 8.360 nan 0.000 0.505 189 C N -1.265 117.811 119.300 -0.374 0.000 3.302 189 C HA 0.534 4.997 4.460 0.006 0.000 0.347 189 C C -1.480 173.452 174.990 -0.097 0.000 1.218 189 C CA -1.350 57.547 59.018 -0.202 0.000 1.234 189 C CB 0.846 28.550 27.740 -0.059 0.000 1.551 189 C HN -0.048 nan 8.230 nan 0.000 0.501 190 I N 2.356 122.893 120.570 -0.056 0.000 2.433 190 I HA 0.477 4.650 4.170 0.006 0.000 0.292 190 I C -0.085 176.012 176.117 -0.033 0.000 1.001 190 I CA -0.972 60.291 61.300 -0.060 0.000 1.119 190 I CB 1.604 39.568 38.000 -0.061 0.000 1.289 190 I HN 0.695 nan 8.210 nan 0.000 0.438 191 I N 4.963 125.493 120.570 -0.066 0.000 2.304 191 I HA 0.331 4.505 4.170 0.006 0.000 0.291 191 I C 0.685 176.758 176.117 -0.074 0.000 1.018 191 I CA -0.548 60.725 61.300 -0.044 0.000 1.260 191 I CB 1.585 39.532 38.000 -0.090 0.000 1.390 191 I HN 0.645 nan 8.210 nan 0.000 0.475 192 A N 5.200 128.006 122.820 -0.023 0.000 2.671 192 A HA 0.396 4.720 4.320 0.006 0.000 0.306 192 A C 1.386 178.962 177.584 -0.014 0.000 1.473 192 A CA -0.146 51.873 52.037 -0.030 0.000 1.155 192 A CB -0.301 18.693 19.000 -0.011 0.000 1.123 192 A HN 0.989 nan 8.150 nan 0.000 0.545 193 G N 0.697 109.460 108.800 -0.062 0.000 2.471 193 G HA2 0.043 4.006 3.960 0.006 0.000 0.219 193 G HA3 0.043 4.006 3.960 0.006 0.000 0.219 193 G C 0.505 175.424 174.900 0.032 0.000 1.125 193 G CA 1.010 46.099 45.100 -0.019 0.000 0.775 193 G HN 0.668 nan 8.290 nan 0.000 0.548 194 C N -0.261 119.034 119.300 -0.009 0.000 2.626 194 C HA 0.459 4.923 4.460 0.006 0.000 0.310 194 C C 1.893 176.869 174.990 -0.024 0.000 1.191 194 C CA -0.057 58.953 59.018 -0.013 0.000 1.517 194 C CB 1.395 29.100 27.740 -0.057 0.000 2.102 194 C HN 0.456 nan 8.230 nan 0.000 0.479 195 T N -0.678 113.868 114.554 -0.014 0.000 2.803 195 T HA -0.190 4.163 4.350 0.006 0.000 0.269 195 T C 1.046 175.724 174.700 -0.036 0.000 1.052 195 T CA 1.919 64.010 62.100 -0.015 0.000 1.136 195 T CB -0.210 68.654 68.868 -0.005 0.000 0.864 195 T HN 0.750 nan 8.240 nan 0.000 0.467 196 E N 0.976 121.137 120.200 -0.065 0.000 2.160 196 E HA -0.028 4.326 4.350 0.006 0.000 0.195 196 E C 2.300 178.855 176.600 -0.075 0.000 0.991 196 E CA 0.752 57.101 56.400 -0.086 0.000 0.810 196 E CB -0.756 28.851 29.700 -0.156 0.000 0.742 196 E HN 0.454 nan 8.360 nan 0.000 0.466 197 V N 0.317 120.188 119.914 -0.071 0.000 2.295 197 V HA -0.242 3.881 4.120 0.006 0.000 0.246 197 V C 2.031 178.101 176.094 -0.041 0.000 1.049 197 V CA 1.987 64.251 62.300 -0.060 0.000 1.024 197 V CB -0.516 31.272 31.823 -0.059 0.000 0.648 197 V HN 0.226 nan 8.190 nan 0.000 0.447 198 S N -0.297 115.385 115.700 -0.030 0.000 2.447 198 S HA -0.109 4.364 4.470 0.006 0.000 0.233 198 S C 1.944 176.533 174.600 -0.019 0.000 1.006 198 S CA 1.045 59.234 58.200 -0.018 0.000 0.957 198 S CB -0.028 63.167 63.200 -0.008 0.000 0.773 198 S HN 0.396 nan 8.310 nan 0.000 0.507 199 V N 1.576 121.475 119.914 -0.025 0.000 2.358 199 V HA -0.109 4.014 4.120 0.006 0.000 0.246 199 V C 2.238 178.319 176.094 -0.022 0.000 1.047 199 V CA 1.800 64.087 62.300 -0.022 0.000 1.035 199 V CB -0.528 31.279 31.823 -0.027 0.000 0.658 199 V HN 0.614 nan 8.190 nan 0.000 0.452 200 V N -3.266 116.631 119.914 -0.027 0.000 3.661 200 V HA 0.403 4.527 4.120 0.006 0.000 0.271 200 V C 0.461 176.541 176.094 -0.023 0.000 1.315 200 V CA 0.047 62.333 62.300 -0.025 0.000 1.072 200 V CB 0.521 32.327 31.823 -0.029 0.000 0.830 200 V HN 0.278 nan 8.190 nan 0.000 0.443 201 L N 2.353 123.561 121.223 -0.024 0.000 2.305 201 L HA 0.743 5.086 4.340 0.006 0.000 0.284 201 L C -0.518 176.342 176.870 -0.016 0.000 1.013 201 L CA -0.216 54.611 54.840 -0.023 0.000 0.819 201 L CB 1.270 43.312 42.059 -0.029 0.000 1.227 201 L HN 0.073 nan 8.230 nan 0.000 0.417 202 K N 2.956 123.348 120.400 -0.013 0.000 2.350 202 K HA 0.331 4.654 4.320 0.006 0.000 0.241 202 K C 0.189 176.785 176.600 -0.006 0.000 0.994 202 K CA -0.808 55.474 56.287 -0.008 0.000 0.839 202 K CB 1.495 33.992 32.500 -0.006 0.000 1.244 202 K HN 0.485 nan 8.250 nan 0.000 0.443 203 Q N 1.581 121.380 119.800 -0.001 0.000 2.197 203 Q HA -0.197 4.146 4.340 0.006 0.000 0.207 203 Q C 0.849 176.848 176.000 -0.001 0.000 0.984 203 Q CA 2.301 58.105 55.803 0.001 0.000 0.869 203 Q CB -0.232 28.511 28.738 0.008 0.000 0.906 203 Q HN 0.674 nan 8.270 nan 0.000 0.426 204 D N -1.006 119.392 120.400 -0.002 0.000 2.392 204 D HA -0.146 4.498 4.640 0.006 0.000 0.228 204 D C 0.374 176.669 176.300 -0.007 0.000 1.003 204 D CA 0.774 54.772 54.000 -0.003 0.000 0.917 204 D CB -0.205 40.593 40.800 -0.003 0.000 0.890 204 D HN 0.309 nan 8.370 nan 0.000 0.532 205 D N -0.195 120.199 120.400 -0.010 0.000 2.346 205 D HA 0.145 4.788 4.640 0.006 0.000 0.206 205 D C 0.686 176.976 176.300 -0.017 0.000 1.001 205 D CA 0.162 54.154 54.000 -0.013 0.000 0.871 205 D CB 1.084 41.874 40.800 -0.016 0.000 0.943 205 D HN 0.297 nan 8.370 nan 0.000 0.518 206 L N 0.114 121.327 121.223 -0.016 0.000 2.319 206 L HA 0.364 4.707 4.340 0.006 0.000 0.267 206 L C 1.269 178.127 176.870 -0.020 0.000 1.011 206 L CA -0.742 54.084 54.840 -0.022 0.000 0.818 206 L CB 2.174 44.217 42.059 -0.027 0.000 1.316 206 L HN -0.423 nan 8.230 nan 0.000 0.432 207 K N 0.333 120.716 120.400 -0.027 0.000 2.262 207 K HA 0.099 4.423 4.320 0.006 0.000 0.200 207 K C 0.210 176.791 176.600 -0.032 0.000 1.049 207 K CA 0.425 56.696 56.287 -0.026 0.000 0.979 207 K CB 0.366 32.848 32.500 -0.030 0.000 0.773 207 K HN 0.487 nan 8.250 nan 0.000 0.474 208 V N -0.563 119.321 119.914 -0.050 0.000 2.966 208 V HA 0.420 4.544 4.120 0.006 0.000 0.317 208 V C -2.837 173.236 176.094 -0.036 0.000 1.070 208 V CA -3.195 59.060 62.300 -0.075 0.000 1.008 208 V CB 1.301 33.036 31.823 -0.147 0.000 1.070 208 V HN -0.159 nan 8.190 nan 0.000 0.457 209 P HA 0.225 nan 4.420 nan 0.000 0.265 209 P C -0.875 176.446 177.300 0.034 0.000 1.193 209 P CA 0.040 63.174 63.100 0.056 0.000 0.765 209 P CB 0.343 32.146 31.700 0.171 0.000 0.823 210 L N 6.008 127.251 121.223 0.033 0.000 2.262 210 L HA 0.517 4.860 4.340 0.006 0.000 0.288 210 L C -0.719 176.177 176.870 0.043 0.000 1.035 210 L CA -0.711 54.142 54.840 0.022 0.000 0.820 210 L CB -0.057 42.007 42.059 0.007 0.000 1.204 210 L HN 0.210 nan 8.230 nan 0.000 0.424 211 I N 2.872 123.477 120.570 0.057 0.000 2.441 211 I HA 0.789 4.963 4.170 0.006 0.000 0.295 211 I C -1.262 174.897 176.117 0.070 0.000 0.994 211 I CA -0.285 61.060 61.300 0.075 0.000 1.144 211 I CB 1.817 39.887 38.000 0.117 0.000 1.314 211 I HN 0.657 nan 8.210 nan 0.000 0.445 212 D N 4.698 125.137 120.400 0.065 0.000 2.575 212 D HA 0.675 5.319 4.640 0.006 0.000 0.236 212 D C -2.581 173.765 176.300 0.078 0.000 1.075 212 D CA -1.632 52.408 54.000 0.066 0.000 0.860 212 D CB 0.690 41.515 40.800 0.041 0.000 1.475 212 D HN 0.419 nan 8.370 nan 0.000 0.474 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.154 63.100 0.090 0.000 0.800 213 P CB 0.000 31.765 31.700 0.108 0.000 0.726