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 3b4s_1_H DATA FIRST_RESID 64 DATA SEQUENCE GRIFKXFIEH LEFEKGLDAF SQSWIKALED SEFLAILRLL FHHIVTSESA DATA SEQUENCE HEFAANGIDR LYKXVESQFG SGGDKELEWL IGRSLIQXSK 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G C 0.000 174.975 174.900 0.125 0.000 0.946 64 G CA 0.000 45.135 45.100 0.058 0.000 0.502 65 R N 0.769 121.332 120.500 0.106 0.000 2.223 65 R HA 0.232 4.572 4.340 -0.000 0.000 0.198 65 R C 2.067 178.444 176.300 0.128 0.000 0.984 65 R CA 0.506 56.672 56.100 0.110 0.000 1.018 65 R CB -0.269 30.071 30.300 0.067 0.000 0.945 65 R HN 0.394 nan 8.270 nan 0.000 0.479 66 I N 1.187 121.830 120.570 0.122 0.000 2.142 66 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 66 I C 2.265 178.496 176.117 0.190 0.000 1.078 66 I CA 1.196 62.562 61.300 0.111 0.000 1.343 66 I CB -1.269 36.766 38.000 0.060 0.000 1.046 66 I HN 0.051 nan 8.210 nan 0.000 0.405 67 F N 1.837 121.854 119.950 0.111 0.000 2.154 67 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 67 F C 1.848 177.764 175.800 0.193 0.000 1.087 67 F CA 1.227 59.345 58.000 0.196 0.000 1.274 67 F CB -0.320 38.770 39.000 0.149 0.000 1.009 67 F HN -0.064 nan 8.300 nan 0.000 0.485 71 I N 1.024 121.422 120.570 -0.287 0.000 2.567 71 I HA -0.059 4.111 4.170 -0.000 0.000 0.257 71 I C 1.623 177.754 176.117 0.022 0.000 1.184 71 I CA 1.747 62.947 61.300 -0.167 0.000 1.451 71 I CB -0.983 37.047 38.000 0.049 0.000 1.089 71 I HN 0.340 nan 8.210 nan 0.000 0.441 72 E N 0.612 120.834 120.200 0.036 0.000 2.130 72 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 72 E C 1.823 178.379 176.600 -0.073 0.000 0.998 72 E CA 1.851 58.252 56.400 0.003 0.000 0.806 72 E CB -0.468 29.222 29.700 -0.017 0.000 0.738 72 E HN 0.711 nan 8.360 nan 0.000 0.459 73 H N -0.833 118.150 119.070 -0.145 0.000 2.559 73 H HA 0.016 4.572 4.556 -0.000 0.000 0.273 73 H C -0.271 174.856 175.328 -0.335 0.000 1.000 73 H CA 0.235 56.117 56.048 -0.277 0.000 1.195 73 H CB 0.245 29.737 29.762 -0.449 0.000 1.368 73 H HN -0.089 nan 8.280 nan 0.000 0.592 74 L N 0.723 121.862 121.223 -0.139 0.000 2.329 74 L HA 0.255 4.595 4.340 -0.000 0.000 0.279 74 L C -0.020 176.785 176.870 -0.109 0.000 1.014 74 L CA -0.820 53.884 54.840 -0.225 0.000 0.814 74 L CB 1.808 43.700 42.059 -0.278 0.000 1.257 74 L HN 0.048 nan 8.230 nan 0.000 0.424 75 E N 2.748 122.853 120.200 -0.157 0.000 2.028 75 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 75 E C 0.010 176.630 176.600 0.033 0.000 0.962 75 E CA -0.100 56.295 56.400 -0.008 0.000 0.784 75 E CB 0.412 30.106 29.700 -0.010 0.000 1.114 75 E HN 0.392 nan 8.360 nan 0.000 0.414 76 F N 1.478 121.534 119.950 0.177 0.000 2.780 76 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 76 F C 1.852 177.687 175.800 0.058 0.000 1.146 76 F CA 0.176 58.246 58.000 0.115 0.000 1.428 76 F CB 0.439 39.479 39.000 0.066 0.000 1.115 76 F HN 0.338 nan 8.300 nan 0.000 0.583 77 E N 0.564 120.886 120.200 0.203 0.000 2.022 77 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 77 E C 1.610 178.262 176.600 0.086 0.000 0.969 77 E CA 0.621 57.094 56.400 0.122 0.000 0.834 77 E CB -0.264 29.490 29.700 0.091 0.000 0.798 77 E HN -0.201 nan 8.360 nan 0.000 0.467 78 K N 0.665 121.106 120.400 0.068 0.000 2.738 78 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 78 K C -0.113 176.516 176.600 0.049 0.000 0.981 78 K CA 0.869 57.186 56.287 0.049 0.000 0.981 78 K CB -0.925 31.597 32.500 0.036 0.000 0.807 78 K HN 0.384 nan 8.250 nan 0.000 0.482 79 G N -1.516 107.319 108.800 0.059 0.000 2.498 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.651 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.651 79 G C 0.001 174.938 174.900 0.061 0.000 1.284 79 G CA -0.377 44.752 45.100 0.048 0.000 0.950 79 G HN 0.137 nan 8.290 nan 0.000 0.511 80 L N -0.037 121.213 121.223 0.045 0.000 1.988 80 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 80 L C 2.575 179.514 176.870 0.115 0.000 1.071 80 L CA 3.051 57.930 54.840 0.065 0.000 0.744 80 L CB -0.774 41.304 42.059 0.032 0.000 0.893 80 L HN 0.639 nan 8.230 nan 0.000 0.433 81 D N -0.181 120.260 120.400 0.068 0.000 2.190 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 81 D C 2.083 178.415 176.300 0.053 0.000 0.992 81 D CA 1.450 55.482 54.000 0.053 0.000 0.854 81 D CB -0.225 40.593 40.800 0.030 0.000 0.936 81 D HN 0.493 nan 8.370 nan 0.000 0.462 82 A N -0.631 122.226 122.820 0.061 0.000 2.168 82 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 82 A C 1.886 179.503 177.584 0.054 0.000 1.152 82 A CA 0.491 52.555 52.037 0.045 0.000 0.716 82 A CB -0.646 18.380 19.000 0.042 0.000 0.794 82 A HN 0.299 nan 8.150 nan 0.000 0.465 83 F N 0.348 120.252 119.950 -0.076 0.000 2.220 83 F HA -0.010 4.517 4.527 -0.000 0.000 0.290 83 F C 2.445 178.216 175.800 -0.049 0.000 1.080 83 F CA 1.481 59.405 58.000 -0.126 0.000 1.318 83 F CB -0.216 38.677 39.000 -0.179 0.000 1.063 83 F HN 0.173 nan 8.300 nan 0.000 0.498 84 S N 0.697 116.389 115.700 -0.013 0.000 2.365 84 S HA -0.321 4.149 4.470 -0.000 0.000 0.221 84 S C 1.766 176.314 174.600 -0.087 0.000 1.037 84 S CA 1.576 59.722 58.200 -0.089 0.000 1.060 84 S CB -0.725 62.471 63.200 -0.007 0.000 0.974 84 S HN 0.387 nan 8.310 nan 0.000 0.427 85 Q N 1.444 121.217 119.800 -0.046 0.000 2.066 85 Q HA -0.228 4.112 4.340 -0.000 0.000 0.216 85 Q C 2.454 178.404 176.000 -0.082 0.000 1.035 85 Q CA 2.407 58.184 55.803 -0.045 0.000 0.897 85 Q CB -1.303 27.417 28.738 -0.030 0.000 1.010 85 Q HN 0.570 nan 8.270 nan 0.000 0.416 86 S N -0.860 114.757 115.700 -0.139 0.000 2.365 86 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 86 S C 1.651 176.109 174.600 -0.236 0.000 1.039 86 S CA 1.672 59.752 58.200 -0.200 0.000 1.033 86 S CB -0.691 62.350 63.200 -0.265 0.000 0.887 86 S HN 0.636 nan 8.310 nan 0.000 0.447 87 W N 2.324 123.343 121.300 -0.469 0.000 2.378 87 W HA -0.032 4.628 4.660 -0.000 0.000 0.313 87 W C 1.997 178.369 176.519 -0.245 0.000 1.197 87 W CA 1.219 58.318 57.345 -0.410 0.000 1.304 87 W CB -0.749 28.462 29.460 -0.415 0.000 1.148 87 W HN 0.312 nan 8.180 nan 0.000 0.494 88 I N 1.198 121.885 120.570 0.196 0.000 2.145 88 I HA -0.376 3.794 4.170 -0.000 0.000 0.244 88 I C 2.348 178.478 176.117 0.022 0.000 1.075 88 I CA 2.286 63.665 61.300 0.132 0.000 1.332 88 I CB -1.468 36.567 38.000 0.059 0.000 1.033 88 I HN 0.007 nan 8.210 nan 0.000 0.410 89 K N 1.520 121.888 120.400 -0.053 0.000 2.032 89 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 89 K C 2.265 178.772 176.600 -0.156 0.000 1.048 89 K CA 1.712 57.947 56.287 -0.086 0.000 0.927 89 K CB -0.193 32.251 32.500 -0.093 0.000 0.712 89 K HN 0.261 nan 8.250 nan 0.000 0.441 90 A N 1.172 123.787 122.820 -0.342 0.000 1.986 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 90 A C 2.051 179.413 177.584 -0.370 0.000 1.171 90 A CA 1.527 53.153 52.037 -0.684 0.000 0.640 90 A CB -0.721 17.224 19.000 -1.758 0.000 0.811 90 A HN 0.407 nan 8.150 nan 0.000 0.451 91 L N -0.547 120.616 121.223 -0.099 0.000 2.549 91 L HA -0.136 4.204 4.340 -0.000 0.000 0.229 91 L C 1.936 178.864 176.870 0.095 0.000 1.158 91 L CA 0.864 55.795 54.840 0.151 0.000 0.842 91 L CB -0.330 41.861 42.059 0.220 0.000 0.952 91 L HN 0.531 nan 8.230 nan 0.000 0.452 92 E N -1.208 119.010 120.200 0.030 0.000 2.442 92 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 92 E C 0.256 176.878 176.600 0.037 0.000 1.030 92 E CA -0.079 56.340 56.400 0.030 0.000 0.869 92 E CB 0.212 29.917 29.700 0.009 0.000 0.857 92 E HN 0.229 nan 8.360 nan 0.000 0.505 93 D N 0.658 121.087 120.400 0.049 0.000 2.280 93 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 93 D C 0.862 177.214 176.300 0.087 0.000 1.129 93 D CA -0.039 54.005 54.000 0.074 0.000 0.848 93 D CB 1.616 42.483 40.800 0.111 0.000 1.107 93 D HN -0.183 nan 8.370 nan 0.000 0.471 94 S N 3.239 118.972 115.700 0.054 0.000 2.402 94 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 94 S C 1.403 176.016 174.600 0.021 0.000 1.030 94 S CA 1.229 59.450 58.200 0.034 0.000 1.003 94 S CB 0.031 63.245 63.200 0.023 0.000 0.813 94 S HN 0.480 nan 8.310 nan 0.000 0.477 95 E N -0.033 120.194 120.200 0.044 0.000 2.216 95 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 95 E C 1.590 178.195 176.600 0.009 0.000 0.988 95 E CA 0.477 56.897 56.400 0.032 0.000 0.834 95 E CB -0.492 29.247 29.700 0.066 0.000 0.772 95 E HN 0.693 nan 8.360 nan 0.000 0.479 96 F N 1.152 121.004 119.950 -0.164 0.000 2.146 96 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 96 F C 2.093 177.719 175.800 -0.289 0.000 1.096 96 F CA 0.745 58.526 58.000 -0.365 0.000 1.275 96 F CB -0.222 38.465 39.000 -0.522 0.000 1.008 96 F HN -0.033 nan 8.300 nan 0.000 0.480 97 L N 0.106 121.205 121.223 -0.206 0.000 2.141 97 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 97 L C 2.513 179.228 176.870 -0.259 0.000 1.094 97 L CA 1.548 56.240 54.840 -0.247 0.000 0.763 97 L CB -0.962 41.067 42.059 -0.051 0.000 0.908 97 L HN 0.193 nan 8.230 nan 0.000 0.437 98 A N -0.110 122.595 122.820 -0.192 0.000 1.898 98 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 98 A C 2.190 179.620 177.584 -0.256 0.000 1.181 98 A CA 1.873 53.811 52.037 -0.165 0.000 0.620 98 A CB -0.892 18.050 19.000 -0.097 0.000 0.819 98 A HN 0.556 nan 8.150 nan 0.000 0.442 99 I N -2.293 118.068 120.570 -0.347 0.000 2.546 99 I HA -0.089 4.080 4.170 -0.000 0.000 0.255 99 I C 1.841 177.576 176.117 -0.637 0.000 1.163 99 I CA 1.277 62.329 61.300 -0.412 0.000 1.457 99 I CB -0.180 37.622 38.000 -0.330 0.000 1.092 99 I HN 0.126 nan 8.210 nan 0.000 0.434 100 L N 1.041 121.784 121.223 -0.800 0.000 2.093 100 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 100 L C 2.689 179.087 176.870 -0.786 0.000 1.085 100 L CA 1.600 55.860 54.840 -0.967 0.000 0.755 100 L CB -0.973 40.559 42.059 -0.879 0.000 0.904 100 L HN 0.256 nan 8.230 nan 0.000 0.435 101 R N -1.375 118.881 120.500 -0.408 0.000 2.083 101 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 101 R C 2.036 178.238 176.300 -0.163 0.000 1.137 101 R CA 1.173 57.167 56.100 -0.176 0.000 0.951 101 R CB -0.728 29.532 30.300 -0.066 0.000 0.851 101 R HN 0.216 nan 8.270 nan 0.000 0.434 102 L N 1.196 122.282 121.223 -0.229 0.000 2.089 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 102 L C 2.187 178.948 176.870 -0.182 0.000 1.079 102 L CA 1.495 56.224 54.840 -0.183 0.000 0.758 102 L CB -0.898 41.031 42.059 -0.217 0.000 0.891 102 L HN 0.270 nan 8.230 nan 0.000 0.433 103 L N -2.055 118.926 121.223 -0.403 0.000 2.027 103 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 103 L C 2.338 179.138 176.870 -0.117 0.000 1.074 103 L CA 1.480 56.080 54.840 -0.401 0.000 0.745 103 L CB -0.256 41.309 42.059 -0.823 0.000 0.898 103 L HN 0.206 nan 8.230 nan 0.000 0.433 104 F N -1.858 118.084 119.950 -0.014 0.000 2.512 104 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 104 F C 2.361 178.186 175.800 0.041 0.000 1.110 104 F CA 0.246 58.254 58.000 0.013 0.000 1.446 104 F CB -0.337 38.656 39.000 -0.012 0.000 1.092 104 F HN 0.224 nan 8.300 nan 0.000 0.554 105 H N -0.149 119.004 119.070 0.140 0.000 2.325 105 H HA -0.333 4.223 4.556 -0.000 0.000 0.293 105 H C 2.247 177.662 175.328 0.144 0.000 1.106 105 H CA 2.592 58.705 56.048 0.108 0.000 1.247 105 H CB -0.229 29.568 29.762 0.058 0.000 1.359 105 H HN 0.215 nan 8.280 nan 0.000 0.488 106 H N -0.251 118.916 119.070 0.162 0.000 2.343 106 H HA 0.005 4.561 4.556 -0.000 0.000 0.303 106 H C 2.317 177.668 175.328 0.038 0.000 1.068 106 H CA 1.670 57.780 56.048 0.104 0.000 1.359 106 H CB -0.288 29.553 29.762 0.133 0.000 1.402 106 H HN 0.439 nan 8.280 nan 0.000 0.515 107 I N -0.368 120.193 120.570 -0.015 0.000 2.248 107 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 107 I C 1.870 177.906 176.117 -0.134 0.000 1.107 107 I CA 1.162 62.413 61.300 -0.081 0.000 1.373 107 I CB -0.381 37.647 38.000 0.047 0.000 1.055 107 I HN 0.150 nan 8.210 nan 0.000 0.418 108 V N 0.398 120.247 119.914 -0.108 0.000 3.563 108 V HA 0.037 4.157 4.120 -0.000 0.000 0.299 108 V C 0.631 176.630 176.094 -0.158 0.000 1.290 108 V CA 0.672 62.901 62.300 -0.120 0.000 1.201 108 V CB -0.405 31.369 31.823 -0.083 0.000 1.045 108 V HN 0.328 nan 8.190 nan 0.000 0.425 109 T N 0.027 114.463 114.554 -0.197 0.000 2.812 109 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 109 T C -0.022 174.598 174.700 -0.133 0.000 0.990 109 T CA -0.282 61.721 62.100 -0.162 0.000 0.960 109 T CB 1.117 69.906 68.868 -0.131 0.000 0.948 109 T HN 0.344 nan 8.240 nan 0.000 0.438 110 S N 3.516 119.164 115.700 -0.088 0.000 2.584 110 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 110 S C 1.141 175.737 174.600 -0.006 0.000 1.311 110 S CA -0.752 57.413 58.200 -0.060 0.000 1.034 110 S CB 1.561 64.722 63.200 -0.065 0.000 0.939 110 S HN 0.880 nan 8.310 nan 0.000 0.513 111 E N 2.270 122.476 120.200 0.010 0.000 2.028 111 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 111 E C 2.020 178.655 176.600 0.060 0.000 0.988 111 E CA 1.575 58.008 56.400 0.056 0.000 0.799 111 E CB -0.713 29.014 29.700 0.045 0.000 0.755 111 E HN 0.558 nan 8.360 nan 0.000 0.447 112 S N -0.812 114.904 115.700 0.027 0.000 2.448 112 S HA -0.288 4.182 4.470 -0.000 0.000 0.247 112 S C 1.771 176.398 174.600 0.045 0.000 1.033 112 S CA 1.522 59.738 58.200 0.026 0.000 1.003 112 S CB -0.491 62.702 63.200 -0.012 0.000 0.786 112 S HN 0.461 nan 8.310 nan 0.000 0.495 113 A N 0.200 123.034 122.820 0.023 0.000 1.898 113 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 113 A C 1.973 179.561 177.584 0.007 0.000 1.183 113 A CA 1.045 53.077 52.037 -0.007 0.000 0.622 113 A CB -0.802 18.139 19.000 -0.099 0.000 0.824 113 A HN 0.684 nan 8.150 nan 0.000 0.444 114 H N 0.615 119.738 119.070 0.088 0.000 2.457 114 H HA -0.068 4.487 4.556 -0.000 0.000 0.294 114 H C 1.952 177.327 175.328 0.079 0.000 1.064 114 H CA 1.463 57.559 56.048 0.080 0.000 1.330 114 H CB 0.090 29.888 29.762 0.059 0.000 1.395 114 H HN 0.657 nan 8.280 nan 0.000 0.541 115 E N 0.514 120.821 120.200 0.178 0.000 2.012 115 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 115 E C 2.165 178.841 176.600 0.128 0.000 1.007 115 E CA 0.812 57.292 56.400 0.133 0.000 0.816 115 E CB -1.117 28.653 29.700 0.117 0.000 0.762 115 E HN 0.366 nan 8.360 nan 0.000 0.451 116 F N 2.284 122.243 119.950 0.014 0.000 2.147 116 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 116 F C 2.415 178.214 175.800 -0.001 0.000 1.084 116 F CA 1.699 59.698 58.000 -0.002 0.000 1.268 116 F CB -0.158 38.828 39.000 -0.023 0.000 1.009 116 F HN 0.037 nan 8.300 nan 0.000 0.486 117 A N -0.022 122.794 122.820 -0.006 0.000 1.933 117 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 117 A C 2.329 179.855 177.584 -0.096 0.000 1.175 117 A CA 1.784 53.774 52.037 -0.079 0.000 0.628 117 A CB -1.360 17.651 19.000 0.018 0.000 0.814 117 A HN 0.509 nan 8.150 nan 0.000 0.444 118 A N 0.026 122.829 122.820 -0.028 0.000 1.887 118 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 118 A C 1.796 179.350 177.584 -0.050 0.000 1.198 118 A CA 1.256 53.284 52.037 -0.015 0.000 0.628 118 A CB -0.254 18.765 19.000 0.032 0.000 0.847 118 A HN 0.576 nan 8.150 nan 0.000 0.449 119 N N 0.020 118.683 118.700 -0.061 0.000 2.415 119 N HA 0.009 4.749 4.740 -0.000 0.000 0.174 119 N C 1.807 177.261 175.510 -0.093 0.000 1.048 119 N CA 1.011 54.033 53.050 -0.047 0.000 0.895 119 N CB -0.831 37.652 38.487 -0.007 0.000 1.036 119 N HN 0.359 nan 8.380 nan 0.000 0.449 120 G N 2.481 111.145 108.800 -0.226 0.000 2.556 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 120 G C 1.509 176.274 174.900 -0.224 0.000 1.156 120 G CA 0.878 45.770 45.100 -0.347 0.000 0.766 120 G HN 0.325 nan 8.290 nan 0.000 0.583 121 I N 0.841 121.286 120.570 -0.209 0.000 2.361 121 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 121 I C 1.928 178.089 176.117 0.073 0.000 1.133 121 I CA 2.035 63.289 61.300 -0.078 0.000 1.413 121 I CB -0.031 37.938 38.000 -0.051 0.000 1.073 121 I HN 0.179 nan 8.210 nan 0.000 0.424 122 D N -0.767 119.676 120.400 0.072 0.000 2.262 122 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 122 D C 2.187 178.561 176.300 0.123 0.000 0.964 122 D CA 0.415 54.503 54.000 0.148 0.000 0.875 122 D CB -0.067 40.770 40.800 0.061 0.000 0.996 122 D HN 0.071 nan 8.370 nan 0.000 0.497 123 R N 0.436 120.968 120.500 0.053 0.000 2.091 123 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 123 R C 2.010 178.342 176.300 0.054 0.000 1.136 123 R CA 0.912 57.039 56.100 0.046 0.000 0.959 123 R CB -0.425 29.892 30.300 0.028 0.000 0.856 123 R HN 0.176 nan 8.270 nan 0.000 0.437 124 L N -1.206 120.035 121.223 0.030 0.000 2.012 124 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 124 L C 2.012 178.885 176.870 0.005 0.000 1.073 124 L CA 1.436 56.274 54.840 -0.003 0.000 0.748 124 L CB -0.557 41.463 42.059 -0.065 0.000 0.891 124 L HN 0.248 nan 8.230 nan 0.000 0.431 125 Y N 0.555 120.866 120.300 0.018 0.000 2.102 125 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 125 Y C 1.799 177.717 175.900 0.030 0.000 1.178 125 Y CA 1.220 59.337 58.100 0.028 0.000 1.146 125 Y CB -0.453 38.016 38.460 0.016 0.000 0.968 125 Y HN 0.113 nan 8.280 nan 0.000 0.504 129 E N 0.884 121.160 120.200 0.128 0.000 2.230 129 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 129 E C 1.804 178.424 176.600 0.034 0.000 0.987 129 E CA 1.456 57.923 56.400 0.112 0.000 0.841 129 E CB -0.099 29.679 29.700 0.129 0.000 0.783 129 E HN 0.646 nan 8.360 nan 0.000 0.481 130 S N 0.088 115.780 115.700 -0.013 0.000 2.527 130 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 130 S C 1.764 176.281 174.600 -0.139 0.000 0.985 130 S CA 0.197 58.366 58.200 -0.052 0.000 0.921 130 S CB 0.194 63.371 63.200 -0.038 0.000 0.772 130 S HN 0.143 nan 8.310 nan 0.000 0.529 131 Q N -0.627 119.001 119.800 -0.288 0.000 2.402 131 Q HA 0.293 4.633 4.340 -0.000 0.000 0.231 131 Q C 0.286 175.918 176.000 -0.612 0.000 0.888 131 Q CA 0.554 56.022 55.803 -0.559 0.000 0.938 131 Q CB 0.128 28.274 28.738 -0.987 0.000 1.086 131 Q HN 0.715 nan 8.270 nan 0.000 0.543 132 F N -0.289 119.678 119.950 0.027 0.000 2.706 132 F HA 0.373 4.900 4.527 -0.000 0.000 0.313 132 F C 1.492 177.311 175.800 0.031 0.000 1.096 132 F CA 0.181 58.198 58.000 0.029 0.000 1.219 132 F CB 0.312 39.332 39.000 0.033 0.000 1.051 132 F HN 0.101 nan 8.300 nan 0.000 0.568 133 G N 1.470 110.349 108.800 0.132 0.000 2.596 133 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.304 133 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.304 133 G C 1.503 176.474 174.900 0.117 0.000 1.189 133 G CA 1.242 46.399 45.100 0.096 0.000 0.986 133 G HN 0.444 nan 8.290 nan 0.000 0.548 134 S N 0.471 116.229 115.700 0.097 0.000 2.345 134 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 134 S C 2.628 177.288 174.600 0.099 0.000 1.031 134 S CA 2.004 60.254 58.200 0.084 0.000 0.996 134 S CB -1.165 62.070 63.200 0.059 0.000 0.882 134 S HN 2.089 nan 8.310 nan 0.000 0.445 135 G N 1.282 110.142 108.800 0.099 0.000 2.527 135 G HA2 0.096 4.056 3.960 -0.000 0.000 0.219 135 G HA3 0.096 4.056 3.960 -0.000 0.000 0.219 135 G C 1.291 176.253 174.900 0.104 0.000 1.117 135 G CA 0.667 45.816 45.100 0.081 0.000 0.759 135 G HN 0.667 nan 8.290 nan 0.000 0.556 136 G N 0.926 109.837 108.800 0.185 0.000 2.440 136 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 136 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 136 G C 1.428 176.417 174.900 0.149 0.000 1.154 136 G CA 1.232 46.473 45.100 0.235 0.000 0.767 136 G HN 0.341 nan 8.290 nan 0.000 0.552 137 D N 0.322 120.822 120.400 0.166 0.000 2.097 137 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 137 D C 2.280 178.658 176.300 0.130 0.000 0.989 137 D CA 1.124 55.242 54.000 0.197 0.000 0.827 137 D CB -0.219 40.750 40.800 0.282 0.000 0.966 137 D HN 0.337 nan 8.370 nan 0.000 0.456 138 K N 0.587 121.054 120.400 0.111 0.000 2.063 138 K HA -0.210 4.109 4.320 -0.000 0.000 0.208 138 K C 1.952 178.626 176.600 0.123 0.000 1.048 138 K CA 1.388 57.733 56.287 0.097 0.000 0.928 138 K CB 0.038 32.572 32.500 0.056 0.000 0.713 138 K HN -0.083 nan 8.250 nan 0.000 0.442 139 E N 0.682 120.942 120.200 0.100 0.000 2.017 139 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 139 E C 1.881 178.544 176.600 0.104 0.000 0.997 139 E CA 1.376 57.862 56.400 0.143 0.000 0.804 139 E CB -0.407 29.296 29.700 0.004 0.000 0.757 139 E HN 0.293 nan 8.360 nan 0.000 0.448 140 L N 0.557 121.774 121.223 -0.010 0.000 2.051 140 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 140 L C 2.201 179.016 176.870 -0.092 0.000 1.076 140 L CA 2.157 56.926 54.840 -0.118 0.000 0.758 140 L CB -0.434 41.443 42.059 -0.303 0.000 0.890 140 L HN 0.346 nan 8.230 nan 0.000 0.433 141 E N -1.159 119.033 120.200 -0.013 0.000 2.031 141 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 141 E C 1.701 178.363 176.600 0.104 0.000 0.994 141 E CA 1.729 58.157 56.400 0.046 0.000 0.800 141 E CB -0.407 29.355 29.700 0.104 0.000 0.752 141 E HN 0.601 nan 8.360 nan 0.000 0.447 142 W N 1.840 123.119 121.300 -0.036 0.000 2.302 142 W HA -0.249 4.411 4.660 -0.000 0.000 0.320 142 W C 1.717 178.213 176.519 -0.038 0.000 1.241 142 W CA 1.657 58.982 57.345 -0.034 0.000 1.264 142 W CB -0.593 28.843 29.460 -0.039 0.000 1.154 142 W HN -0.003 nan 8.180 nan 0.000 0.483 143 L N 0.158 121.120 121.223 -0.435 0.000 2.131 143 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 143 L C 2.497 179.156 176.870 -0.352 0.000 1.092 143 L CA 0.884 55.342 54.840 -0.636 0.000 0.759 143 L CB -0.973 40.805 42.059 -0.469 0.000 0.903 143 L HN 0.029 nan 8.230 nan 0.000 0.435 144 I N 0.407 120.855 120.570 -0.203 0.000 2.127 144 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 144 I C 2.705 178.756 176.117 -0.111 0.000 1.075 144 I CA 1.933 63.157 61.300 -0.127 0.000 1.334 144 I CB -1.852 36.100 38.000 -0.080 0.000 1.040 144 I HN 0.253 nan 8.210 nan 0.000 0.405 145 G N 0.742 109.491 108.800 -0.084 0.000 2.476 145 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 145 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 145 G C 1.815 176.669 174.900 -0.077 0.000 1.164 145 G CA 1.198 46.274 45.100 -0.040 0.000 0.768 145 G HN 0.248 nan 8.290 nan 0.000 0.560 146 R N 1.135 121.523 120.500 -0.188 0.000 2.103 146 R HA -0.060 4.280 4.340 -0.000 0.000 0.242 146 R C 2.716 178.923 176.300 -0.155 0.000 1.142 146 R CA 2.130 58.102 56.100 -0.214 0.000 0.960 146 R CB -0.937 29.072 30.300 -0.485 0.000 0.858 146 R HN 0.307 nan 8.270 nan 0.000 0.439 147 S N 0.561 116.164 115.700 -0.161 0.000 2.353 147 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 147 S C 1.900 176.463 174.600 -0.061 0.000 1.035 147 S CA 1.452 59.590 58.200 -0.104 0.000 1.025 147 S CB -0.478 62.665 63.200 -0.095 0.000 0.902 147 S HN 0.299 nan 8.310 nan 0.000 0.440 148 L N 1.411 122.604 121.223 -0.049 0.000 1.997 148 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 148 L C 2.308 179.166 176.870 -0.020 0.000 1.074 148 L CA 1.194 56.019 54.840 -0.025 0.000 0.763 148 L CB -0.622 41.428 42.059 -0.015 0.000 0.890 148 L HN 0.305 nan 8.230 nan 0.000 0.434 149 I N -0.530 120.027 120.570 -0.021 0.000 2.145 149 I HA -0.308 3.862 4.170 -0.000 0.000 0.244 149 I C 1.775 177.883 176.117 -0.015 0.000 1.075 149 I CA 1.129 62.422 61.300 -0.011 0.000 1.332 149 I CB -1.058 36.941 38.000 -0.003 0.000 1.033 149 I HN 0.408 nan 8.210 nan 0.000 0.410 153 K N 0.000 120.399 120.400 -0.002 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 153 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543