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 1efn_1_D DATA FIRST_RESID 71 DATA SEQUENCE RPQVPLRPMT YKAAVDLSHF LKEKGGLEGL IHSQRRQDIL DLWIYHTQGY DATA SEQUENCE FPDWQNYTPG PGVRYPLTFG WCYKLVPVXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXREV LEWRFDSRLA FHHVARELHP EYF 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.267 176.300 -0.054 0.000 0.893 71 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 71 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 72 P HA 0.038 nan 4.420 nan 0.000 0.269 72 P C -0.970 176.276 177.300 -0.090 0.000 1.215 72 P CA -0.534 62.527 63.100 -0.065 0.000 0.780 72 P CB 0.647 32.314 31.700 -0.055 0.000 0.898 73 Q N 1.423 121.163 119.800 -0.101 0.000 2.311 73 Q HA 0.092 4.431 4.340 -0.000 0.000 0.272 73 Q C -0.434 175.466 176.000 -0.167 0.000 1.012 73 Q CA 0.017 55.730 55.803 -0.149 0.000 0.891 73 Q CB 0.727 29.376 28.738 -0.148 0.000 1.201 73 Q HN 0.330 nan 8.270 nan 0.000 0.391 74 V N 7.196 126.982 119.914 -0.213 0.000 2.872 74 V HA 0.042 4.162 4.120 -0.000 0.000 0.307 74 V C -1.890 174.086 176.094 -0.195 0.000 1.072 74 V CA -0.994 61.186 62.300 -0.200 0.000 1.148 74 V CB 0.823 32.506 31.823 -0.232 0.000 0.954 74 V HN 0.781 nan 8.190 nan 0.000 0.490 75 P HA 0.075 nan 4.420 nan 0.000 0.265 75 P C -0.336 176.904 177.300 -0.101 0.000 1.193 75 P CA 0.030 63.074 63.100 -0.094 0.000 0.765 75 P CB 0.344 32.001 31.700 -0.073 0.000 0.823 76 L N 4.540 125.756 121.223 -0.011 0.000 2.461 76 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 76 L C 0.392 177.280 176.870 0.029 0.000 1.197 76 L CA 0.083 54.974 54.840 0.086 0.000 0.836 76 L CB 0.110 42.320 42.059 0.252 0.000 1.105 76 L HN 0.528 nan 8.230 nan 0.000 0.477 77 R N 3.395 123.913 120.500 0.029 0.000 2.692 77 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 77 R C -3.006 173.385 176.300 0.151 0.000 1.030 77 R CA -1.787 54.328 56.100 0.025 0.000 0.882 77 R CB 0.883 31.135 30.300 -0.081 0.000 1.250 77 R HN 0.336 nan 8.270 nan 0.000 0.465 78 P HA 0.056 nan 4.420 nan 0.000 0.275 78 P C -0.610 176.837 177.300 0.245 0.000 1.227 78 P CA -0.516 62.695 63.100 0.185 0.000 0.781 78 P CB 0.715 32.479 31.700 0.105 0.000 0.906 79 M N 3.343 123.008 119.600 0.108 0.000 2.250 79 M HA 0.212 4.692 4.480 -0.000 0.000 0.325 79 M C 0.042 176.227 176.300 -0.191 0.000 1.084 79 M CA 0.918 56.043 55.300 -0.291 0.000 1.161 79 M CB -0.318 31.991 32.600 -0.483 0.000 1.481 79 M HN 0.586 nan 8.290 nan 0.000 0.449 80 T N 1.719 116.083 114.554 -0.317 0.000 2.838 80 T HA 0.356 4.706 4.350 -0.000 0.000 0.292 80 T C 0.357 174.955 174.700 -0.169 0.000 1.113 80 T CA -0.524 61.499 62.100 -0.128 0.000 1.008 80 T CB 0.454 69.298 68.868 -0.041 0.000 1.259 80 T HN 0.687 nan 8.240 nan 0.000 0.520 81 Y N 1.464 121.677 120.300 -0.144 0.000 2.145 81 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 81 Y C 2.847 178.627 175.900 -0.201 0.000 1.145 81 Y CA 2.848 60.828 58.100 -0.200 0.000 1.148 81 Y CB -0.905 37.436 38.460 -0.199 0.000 0.981 81 Y HN 0.823 nan 8.280 nan 0.000 0.507 82 K N 0.502 120.883 120.400 -0.031 0.000 2.097 82 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 82 K C 2.244 178.751 176.600 -0.154 0.000 1.050 82 K CA 1.379 57.633 56.287 -0.056 0.000 0.938 82 K CB -1.558 30.977 32.500 0.058 0.000 0.718 82 K HN 0.615 nan 8.250 nan 0.000 0.442 83 A N 0.924 123.617 122.820 -0.212 0.000 1.930 83 A HA 0.331 4.650 4.320 -0.000 0.000 0.217 83 A C 2.767 180.123 177.584 -0.379 0.000 1.175 83 A CA 1.803 53.647 52.037 -0.322 0.000 0.627 83 A CB -0.675 17.956 19.000 -0.615 0.000 0.815 83 A HN 0.823 nan 8.150 nan 0.000 0.443 84 A N -0.625 121.943 122.820 -0.420 0.000 1.930 84 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 84 A C 2.199 179.695 177.584 -0.147 0.000 1.175 84 A CA 1.634 53.505 52.037 -0.277 0.000 0.627 84 A CB -0.770 18.068 19.000 -0.270 0.000 0.815 84 A HN 0.333 nan 8.150 nan 0.000 0.443 85 V N 0.627 120.356 119.914 -0.309 0.000 2.358 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 85 V C 2.136 178.286 176.094 0.092 0.000 1.047 85 V CA 2.328 64.511 62.300 -0.194 0.000 1.035 85 V CB -0.749 30.897 31.823 -0.295 0.000 0.658 85 V HN 0.508 nan 8.190 nan 0.000 0.452 86 D N 0.076 120.513 120.400 0.061 0.000 2.097 86 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 86 D C 2.149 178.580 176.300 0.218 0.000 0.984 86 D CA 1.096 55.190 54.000 0.156 0.000 0.826 86 D CB -0.368 40.482 40.800 0.083 0.000 0.973 86 D HN 0.299 nan 8.370 nan 0.000 0.460 87 L N 0.719 122.031 121.223 0.150 0.000 2.042 87 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 87 L C 2.438 179.556 176.870 0.414 0.000 1.076 87 L CA 1.048 56.051 54.840 0.273 0.000 0.749 87 L CB -0.320 41.880 42.059 0.235 0.000 0.893 87 L HN -0.019 nan 8.230 nan 0.000 0.432 88 S N -1.406 114.444 115.700 0.250 0.000 2.356 88 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 88 S C 1.813 176.529 174.600 0.193 0.000 1.032 88 S CA 1.290 59.569 58.200 0.130 0.000 1.005 88 S CB -0.431 62.609 63.200 -0.266 0.000 0.867 88 S HN 0.514 nan 8.310 nan 0.000 0.449 89 H N -0.147 119.092 119.070 0.281 0.000 2.389 89 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 89 H C 1.831 177.253 175.328 0.158 0.000 1.081 89 H CA 1.556 57.710 56.048 0.177 0.000 1.345 89 H CB -0.259 29.582 29.762 0.131 0.000 1.393 89 H HN 0.435 nan 8.280 nan 0.000 0.520 90 F N 1.204 121.269 119.950 0.191 0.000 2.075 90 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 90 F C 1.801 177.669 175.800 0.114 0.000 1.113 90 F CA 1.389 59.480 58.000 0.153 0.000 1.218 90 F CB -0.518 38.597 39.000 0.191 0.000 0.984 90 F HN 0.018 nan 8.300 nan 0.000 0.472 91 L N 0.390 121.793 121.223 0.300 0.000 2.083 91 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 91 L C 2.628 179.479 176.870 -0.031 0.000 1.083 91 L CA 1.728 56.619 54.840 0.085 0.000 0.752 91 L CB -0.898 41.295 42.059 0.225 0.000 0.899 91 L HN 0.197 nan 8.230 nan 0.000 0.433 92 K N 0.705 121.129 120.400 0.040 0.000 2.057 92 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 92 K C 1.928 178.427 176.600 -0.169 0.000 1.049 92 K CA 1.644 57.864 56.287 -0.113 0.000 0.931 92 K CB 0.042 32.271 32.500 -0.452 0.000 0.714 92 K HN 0.338 nan 8.250 nan 0.000 0.440 93 E N 0.067 120.168 120.200 -0.164 0.000 2.058 93 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 93 E C 2.252 178.720 176.600 -0.221 0.000 0.997 93 E CA 2.062 58.356 56.400 -0.175 0.000 0.801 93 E CB -0.187 29.415 29.700 -0.163 0.000 0.746 93 E HN 0.353 nan 8.360 nan 0.000 0.450 94 K N 0.668 120.868 120.400 -0.333 0.000 2.360 94 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 94 K C 1.412 177.889 176.600 -0.205 0.000 1.046 94 K CA 1.128 57.218 56.287 -0.328 0.000 0.940 94 K CB -1.333 30.882 32.500 -0.476 0.000 0.748 94 K HN 0.401 nan 8.250 nan 0.000 0.465 95 G N -0.857 107.846 108.800 -0.162 0.000 2.333 95 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.296 95 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.296 95 G C 0.889 175.726 174.900 -0.104 0.000 1.059 95 G CA 0.741 45.774 45.100 -0.111 0.000 1.050 95 G HN 1.206 nan 8.290 nan 0.000 0.508 96 G N -0.515 108.214 108.800 -0.118 0.000 2.613 96 G HA2 0.349 4.309 3.960 -0.000 0.000 0.218 96 G HA3 0.349 4.309 3.960 -0.000 0.000 0.218 96 G C 1.677 176.496 174.900 -0.135 0.000 1.508 96 G CA 0.287 45.303 45.100 -0.141 0.000 0.788 96 G HN 0.564 nan 8.290 nan 0.000 0.603 97 L N 0.970 122.048 121.223 -0.242 0.000 2.189 97 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 97 L C 1.265 178.164 176.870 0.048 0.000 1.097 97 L CA 0.429 55.070 54.840 -0.332 0.000 0.764 97 L CB -0.506 41.042 42.059 -0.851 0.000 0.900 97 L HN 0.185 nan 8.230 nan 0.000 0.436 98 E N 0.505 120.790 120.200 0.141 0.000 2.585 98 E HA 0.109 4.459 4.350 -0.000 0.000 0.252 98 E C 1.177 177.873 176.600 0.160 0.000 0.981 98 E CA 1.038 57.560 56.400 0.204 0.000 0.943 98 E CB 0.233 30.004 29.700 0.120 0.000 0.923 98 E HN 0.320 nan 8.360 nan 0.000 0.486 99 G N 3.537 112.455 108.800 0.197 0.000 2.480 99 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.246 99 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.246 99 G C 0.293 175.303 174.900 0.182 0.000 1.073 99 G CA 0.288 45.480 45.100 0.154 0.000 0.643 99 G HN 0.676 nan 8.290 nan 0.000 0.525 100 L N 2.571 123.922 121.223 0.214 0.000 2.653 100 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 100 L C 0.848 177.921 176.870 0.338 0.000 1.243 100 L CA -0.074 54.917 54.840 0.252 0.000 0.906 100 L CB 0.075 42.281 42.059 0.246 0.000 1.154 100 L HN 0.286 nan 8.230 nan 0.000 0.498 101 I N 5.697 126.398 120.570 0.219 0.000 2.556 101 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 101 I C 0.786 177.009 176.117 0.177 0.000 1.114 101 I CA 0.127 61.519 61.300 0.154 0.000 1.418 101 I CB 0.044 38.091 38.000 0.079 0.000 1.394 101 I HN 0.669 nan 8.210 nan 0.000 0.552 102 H N 6.155 125.163 119.070 -0.104 0.000 2.707 102 H HA 0.294 4.850 4.556 -0.000 0.000 0.359 102 H C -0.368 174.845 175.328 -0.192 0.000 1.113 102 H CA 0.039 55.851 56.048 -0.394 0.000 1.422 102 H CB 1.076 30.386 29.762 -0.753 0.000 1.443 102 H HN 0.719 nan 8.280 nan 0.000 0.591 103 S N 3.176 118.311 115.700 -0.942 0.000 2.535 103 S HA 0.001 4.471 4.470 -0.000 0.000 0.272 103 S C 0.441 174.675 174.600 -0.609 0.000 1.149 103 S CA -0.989 56.873 58.200 -0.562 0.000 0.888 103 S CB 2.100 65.181 63.200 -0.198 0.000 1.110 103 S HN 0.681 nan 8.310 nan 0.000 0.463 104 Q N 1.495 121.085 119.800 -0.349 0.000 2.112 104 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 104 Q C 2.023 177.963 176.000 -0.100 0.000 0.987 104 Q CA 2.392 58.091 55.803 -0.174 0.000 0.858 104 Q CB -0.296 28.389 28.738 -0.088 0.000 0.905 104 Q HN 0.766 nan 8.270 nan 0.000 0.420 105 R N 0.058 120.508 120.500 -0.083 0.000 2.070 105 R HA -0.008 4.332 4.340 -0.000 0.000 0.233 105 R C 2.103 178.413 176.300 0.017 0.000 1.137 105 R CA 1.983 58.067 56.100 -0.027 0.000 0.945 105 R CB -0.402 29.886 30.300 -0.020 0.000 0.845 105 R HN 0.262 nan 8.270 nan 0.000 0.430 106 R N -0.106 120.414 120.500 0.032 0.000 2.091 106 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 106 R C 2.457 178.905 176.300 0.246 0.000 1.136 106 R CA 1.969 58.155 56.100 0.144 0.000 0.959 106 R CB -0.353 30.097 30.300 0.250 0.000 0.856 106 R HN 0.450 nan 8.270 nan 0.000 0.437 107 Q N 0.418 120.399 119.800 0.301 0.000 2.119 107 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 107 Q C 1.060 177.146 176.000 0.144 0.000 0.972 107 Q CA 1.572 57.613 55.803 0.397 0.000 0.847 107 Q CB 0.160 29.161 28.738 0.439 0.000 0.903 107 Q HN 0.271 nan 8.270 nan 0.000 0.433 108 D N 0.470 120.904 120.400 0.056 0.000 2.144 108 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 108 D C 1.855 178.176 176.300 0.034 0.000 0.984 108 D CA 0.897 54.895 54.000 -0.003 0.000 0.834 108 D CB -0.156 40.632 40.800 -0.021 0.000 0.955 108 D HN 0.345 nan 8.370 nan 0.000 0.465 109 I N 0.546 121.160 120.570 0.073 0.000 2.179 109 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 109 I C 2.529 178.740 176.117 0.156 0.000 1.088 109 I CA 0.609 61.972 61.300 0.106 0.000 1.357 109 I CB -0.151 37.901 38.000 0.087 0.000 1.051 109 I HN 0.050 nan 8.210 nan 0.000 0.409 110 L N 0.711 122.020 121.223 0.143 0.000 1.955 110 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 110 L C 2.331 179.342 176.870 0.235 0.000 1.072 110 L CA 1.881 56.837 54.840 0.193 0.000 0.755 110 L CB -0.583 41.550 42.059 0.123 0.000 0.888 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 D N -0.105 120.346 120.400 0.085 0.000 2.149 111 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 111 D C 2.258 178.567 176.300 0.015 0.000 1.001 111 D CA 1.489 55.486 54.000 -0.006 0.000 0.849 111 D CB -0.276 40.395 40.800 -0.214 0.000 0.939 111 D HN 0.360 nan 8.370 nan 0.000 0.449 112 L N -0.733 120.489 121.223 -0.003 0.000 2.056 112 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 112 L C 2.414 179.242 176.870 -0.071 0.000 1.078 112 L CA 0.783 55.558 54.840 -0.109 0.000 0.749 112 L CB -0.287 41.767 42.059 -0.009 0.000 0.901 112 L HN 0.157 nan 8.230 nan 0.000 0.433 113 W N 1.113 122.442 121.300 0.049 0.000 2.354 113 W HA -0.218 4.441 4.660 -0.001 0.000 0.315 113 W C 2.281 178.859 176.519 0.098 0.000 1.206 113 W CA 1.625 59.047 57.345 0.129 0.000 1.290 113 W CB -0.228 29.303 29.460 0.119 0.000 1.152 113 W HN -0.022 nan 8.180 nan 0.000 0.489 114 I N -0.312 120.236 120.570 -0.035 0.000 2.264 114 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 114 I C 2.373 178.405 176.117 -0.142 0.000 1.111 114 I CA 1.721 62.910 61.300 -0.185 0.000 1.382 114 I CB -1.008 37.134 38.000 0.236 0.000 1.060 114 I HN 0.072 nan 8.210 nan 0.000 0.418 115 Y N 1.564 121.733 120.300 -0.220 0.000 2.145 115 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 115 Y C 2.591 178.301 175.900 -0.317 0.000 1.145 115 Y CA 1.746 59.680 58.100 -0.278 0.000 1.148 115 Y CB -0.814 37.403 38.460 -0.406 0.000 0.981 115 Y HN 0.217 nan 8.280 nan 0.000 0.507 116 H N -1.569 117.316 119.070 -0.308 0.000 2.293 116 H HA -0.131 4.425 4.556 0.000 0.000 0.300 116 H C 2.154 177.222 175.328 -0.433 0.000 1.082 116 H CA 1.942 57.743 56.048 -0.410 0.000 1.308 116 H CB -0.243 29.384 29.762 -0.226 0.000 1.375 116 H HN 0.249 nan 8.280 nan 0.000 0.495 117 T N 0.261 114.562 114.554 -0.422 0.000 2.737 117 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 117 T C 1.673 176.121 174.700 -0.419 0.000 1.038 117 T CA 1.115 62.910 62.100 -0.508 0.000 1.144 117 T CB 0.031 68.282 68.868 -1.028 0.000 0.866 117 T HN 0.311 nan 8.240 nan 0.000 0.434 118 Q N -0.600 118.941 119.800 -0.432 0.000 2.280 118 Q HA 0.303 4.643 4.340 -0.000 0.000 0.228 118 Q C 1.544 177.216 176.000 -0.547 0.000 0.857 118 Q CA 0.567 56.133 55.803 -0.395 0.000 0.939 118 Q CB 0.977 29.578 28.738 -0.228 0.000 1.114 118 Q HN 0.629 nan 8.270 nan 0.000 0.514 119 G N 1.074 109.615 108.800 -0.432 0.000 2.136 119 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 119 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 119 G C -0.562 174.210 174.900 -0.213 0.000 0.989 119 G CA -0.156 44.724 45.100 -0.367 0.000 0.682 119 G HN 0.230 nan 8.290 nan 0.000 0.522 120 Y N 0.032 120.397 120.300 0.107 0.000 2.477 120 Y HA 0.550 5.100 4.550 -0.000 0.000 0.349 120 Y C 0.886 176.976 175.900 0.318 0.000 0.977 120 Y CA -1.817 56.367 58.100 0.140 0.000 1.214 120 Y CB 0.103 38.527 38.460 -0.059 0.000 1.124 120 Y HN 0.201 nan 8.280 nan 0.000 0.521 121 F N 7.253 127.380 119.950 0.295 0.000 2.604 121 F HA 0.006 4.533 4.527 0.000 0.000 0.393 121 F C -1.418 174.416 175.800 0.058 0.000 1.043 121 F CA -1.699 56.312 58.000 0.017 0.000 1.227 121 F CB 0.690 39.686 39.000 -0.007 0.000 1.016 121 F HN 0.389 nan 8.300 nan 0.000 0.556 122 P HA -0.025 nan 4.420 nan 0.000 0.246 122 P C -0.779 176.368 177.300 -0.255 0.000 1.675 122 P CA 0.407 63.298 63.100 -0.347 0.000 0.908 122 P CB -0.372 31.010 31.700 -0.530 0.000 1.890 123 D N -1.179 119.207 120.400 -0.022 0.000 2.692 123 D HA -0.004 4.636 4.640 -0.000 0.000 0.290 123 D C 0.753 177.013 176.300 -0.066 0.000 1.455 123 D CA -0.579 53.397 54.000 -0.040 0.000 0.796 123 D CB -0.863 40.038 40.800 0.169 0.000 1.131 123 D HN 0.335 nan 8.370 nan 0.000 0.467 124 W N -0.350 120.883 121.300 -0.112 0.000 2.871 124 W HA 0.276 4.936 4.660 -0.000 0.000 0.267 124 W C 0.596 176.945 176.519 -0.283 0.000 1.180 124 W CA -0.323 56.926 57.345 -0.159 0.000 1.463 124 W CB -0.144 29.232 29.460 -0.140 0.000 0.966 124 W HN -0.019 nan 8.180 nan 0.000 0.605 125 Q N 3.098 122.057 119.800 -1.402 0.000 3.047 125 Q HA 0.057 4.397 4.340 -0.000 0.000 0.273 125 Q C -0.482 174.950 176.000 -0.947 0.000 1.243 125 Q CA 0.200 55.137 55.803 -1.443 0.000 0.929 125 Q CB -0.547 27.040 28.738 -1.919 0.000 1.721 125 Q HN 0.049 nan 8.270 nan 0.000 0.471 126 N N 1.118 119.438 118.700 -0.632 0.000 2.473 126 N HA 0.205 4.945 4.740 -0.000 0.000 0.291 126 N C -1.114 174.075 175.510 -0.536 0.000 1.083 126 N CA -0.047 52.700 53.050 -0.507 0.000 0.951 126 N CB 0.827 39.119 38.487 -0.325 0.000 1.164 126 N HN 0.189 nan 8.380 nan 0.000 0.480 127 Y N -0.410 119.843 120.300 -0.078 0.000 2.596 127 Y HA 0.312 4.862 4.550 -0.000 0.000 0.326 127 Y C 1.370 177.261 175.900 -0.015 0.000 1.167 127 Y CA -0.867 57.230 58.100 -0.005 0.000 1.246 127 Y CB 0.486 38.902 38.460 -0.073 0.000 1.347 127 Y HN 0.389 nan 8.280 nan 0.000 0.515 128 T N -0.814 113.902 114.554 0.270 0.000 2.882 128 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 128 T C -2.705 172.056 174.700 0.102 0.000 1.014 128 T CA -2.013 60.207 62.100 0.199 0.000 1.049 128 T CB 0.938 70.057 68.868 0.419 0.000 1.001 128 T HN 0.201 nan 8.240 nan 0.000 0.525 129 P HA 0.322 nan 4.420 nan 0.000 0.271 129 P C 0.613 177.969 177.300 0.093 0.000 1.216 129 P CA -0.156 62.965 63.100 0.035 0.000 0.776 129 P CB 0.323 32.032 31.700 0.015 0.000 0.881 130 G N 3.464 112.295 108.800 0.051 0.000 2.494 130 G HA2 0.402 4.362 3.960 -0.000 0.000 0.270 130 G HA3 0.402 4.362 3.960 -0.000 0.000 0.270 130 G C -1.996 172.941 174.900 0.062 0.000 1.423 130 G CA -0.693 44.434 45.100 0.045 0.000 1.055 130 G HN 0.400 nan 8.290 nan 0.000 0.536 131 P HA 0.546 nan 4.420 nan 0.000 0.302 131 P C 0.513 177.826 177.300 0.022 0.000 1.307 131 P CA 0.844 63.955 63.100 0.019 0.000 0.754 131 P CB 0.523 32.232 31.700 0.015 0.000 1.298 132 G N -1.673 107.126 108.800 -0.002 0.000 2.545 132 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 132 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 132 G C -0.829 174.033 174.900 -0.063 0.000 1.314 132 G CA -0.306 44.790 45.100 -0.006 0.000 0.906 132 G HN 0.538 nan 8.290 nan 0.000 0.563 133 V N 2.466 122.322 119.914 -0.097 0.000 2.583 133 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 133 V C 0.325 176.191 176.094 -0.380 0.000 1.051 133 V CA -0.343 61.784 62.300 -0.288 0.000 1.010 133 V CB 1.379 32.967 31.823 -0.393 0.000 0.988 133 V HN 0.678 nan 8.190 nan 0.000 0.478 134 R N 4.156 124.412 120.500 -0.408 0.000 2.229 134 R HA 0.421 4.761 4.340 -0.000 0.000 0.332 134 R C -1.178 174.962 176.300 -0.266 0.000 0.989 134 R CA -0.522 55.441 56.100 -0.229 0.000 0.842 134 R CB 0.308 30.499 30.300 -0.182 0.000 1.119 134 R HN 0.554 nan 8.270 nan 0.000 0.456 135 Y N 3.546 123.979 120.300 0.222 0.000 2.308 135 Y HA 0.289 4.839 4.550 -0.000 0.000 0.329 135 Y C -1.543 174.642 175.900 0.475 0.000 1.111 135 Y CA -2.409 55.871 58.100 0.299 0.000 1.179 135 Y CB 0.870 39.465 38.460 0.224 0.000 1.201 135 Y HN 0.407 nan 8.280 nan 0.000 0.483 136 P HA 0.052 nan 4.420 nan 0.000 0.271 136 P C 0.228 177.861 177.300 0.554 0.000 1.216 136 P CA 0.147 63.629 63.100 0.637 0.000 0.771 136 P CB 1.223 33.437 31.700 0.857 0.000 0.864 137 L N 1.427 122.909 121.223 0.431 0.000 2.179 137 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 137 L C 1.116 178.413 176.870 0.711 0.000 1.096 137 L CA 1.117 56.334 54.840 0.628 0.000 0.779 137 L CB -0.869 41.373 42.059 0.306 0.000 0.922 137 L HN 0.342 nan 8.230 nan 0.000 0.443 138 T N 2.043 116.872 114.554 0.459 0.000 2.750 138 T HA 0.053 4.403 4.350 -0.000 0.000 0.286 138 T C -0.176 174.718 174.700 0.323 0.000 0.911 138 T CA -0.193 62.132 62.100 0.375 0.000 1.130 138 T CB -0.261 68.792 68.868 0.307 0.000 0.873 138 T HN -0.065 nan 8.240 nan 0.000 0.536 139 F N 3.330 123.230 119.950 -0.084 0.000 2.541 139 F HA 0.452 4.979 4.527 0.000 0.000 0.378 139 F C 1.258 177.012 175.800 -0.077 0.000 1.068 139 F CA 0.136 57.930 58.000 -0.343 0.000 1.199 139 F CB -0.276 38.285 39.000 -0.733 0.000 1.091 139 F HN 0.761 nan 8.300 nan 0.000 0.555 140 G N 5.048 113.599 108.800 -0.416 0.000 2.284 140 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.201 140 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.201 140 G C -0.188 174.481 174.900 -0.385 0.000 0.998 140 G CA -0.151 44.427 45.100 -0.870 0.000 0.651 140 G HN 0.774 nan 8.290 nan 0.000 0.489 141 W N 2.224 123.387 121.300 -0.229 0.000 2.358 141 W HA 0.490 5.150 4.660 -0.000 0.000 0.307 141 W C 0.243 176.741 176.519 -0.035 0.000 1.203 141 W CA -0.392 56.928 57.345 -0.042 0.000 1.279 141 W CB 0.863 30.446 29.460 0.205 0.000 1.264 141 W HN 0.124 nan 8.180 nan 0.000 0.474 142 C N 5.962 124.857 119.300 -0.675 0.000 2.454 142 C HA 0.127 4.587 4.460 -0.000 0.000 0.321 142 C C -0.147 174.145 174.990 -1.163 0.000 1.299 142 C CA -0.024 58.431 59.018 -0.940 0.000 1.683 142 C CB -2.178 24.748 27.740 -1.357 0.000 1.772 142 C HN 0.401 nan 8.230 nan 0.000 0.596 143 Y N 1.577 121.330 120.300 -0.911 0.000 2.377 143 Y HA 0.476 5.026 4.550 -0.000 0.000 0.339 143 Y C 0.449 176.396 175.900 0.079 0.000 1.011 143 Y CA -0.596 57.285 58.100 -0.365 0.000 1.093 143 Y CB 1.051 39.394 38.460 -0.194 0.000 1.201 143 Y HN 0.251 nan 8.280 nan 0.000 0.455 144 K N 2.217 122.695 120.400 0.130 0.000 2.352 144 K HA 0.803 5.123 4.320 -0.000 0.000 0.240 144 K C -1.755 174.707 176.600 -0.230 0.000 1.017 144 K CA -0.917 55.347 56.287 -0.038 0.000 0.851 144 K CB 1.915 34.351 32.500 -0.107 0.000 1.261 144 K HN 0.561 nan 8.250 nan 0.000 0.451 145 L N 2.041 122.960 121.223 -0.507 0.000 2.280 145 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 145 L C -1.104 175.561 176.870 -0.342 0.000 1.023 145 L CA -1.219 53.297 54.840 -0.541 0.000 0.819 145 L CB 1.782 43.333 42.059 -0.847 0.000 1.212 145 L HN 0.410 nan 8.230 nan 0.000 0.420 146 V N 5.118 124.907 119.914 -0.207 0.000 2.409 146 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 146 V C -2.017 174.020 176.094 -0.094 0.000 1.020 146 V CA -1.839 60.380 62.300 -0.134 0.000 0.848 146 V CB 1.755 33.537 31.823 -0.068 0.000 0.990 146 V HN 0.582 nan 8.190 nan 0.000 0.430 147 P HA 0.306 nan 4.420 nan 0.000 0.261 147 P C -0.447 176.836 177.300 -0.028 0.000 1.203 147 P CA 0.883 63.950 63.100 -0.056 0.000 0.767 147 P CB 0.951 32.624 31.700 -0.046 0.000 0.785 179 E N 1.143 121.332 120.200 -0.017 0.000 2.313 179 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 179 E C -0.262 176.322 176.600 -0.027 0.000 1.038 179 E CA -1.086 55.301 56.400 -0.022 0.000 0.863 179 E CB 2.245 31.928 29.700 -0.029 0.000 1.060 179 E HN 0.381 nan 8.360 nan 0.000 0.402 180 V N 4.349 124.250 119.914 -0.022 0.000 2.455 180 V HA 0.134 4.253 4.120 -0.000 0.000 0.273 180 V C 0.077 176.150 176.094 -0.035 0.000 1.045 180 V CA -0.062 62.226 62.300 -0.020 0.000 0.976 180 V CB -0.135 31.683 31.823 -0.009 0.000 0.993 180 V HN 0.441 nan 8.190 nan 0.000 0.475 181 L N 4.916 126.107 121.223 -0.052 0.000 2.334 181 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 181 L C 0.036 176.863 176.870 -0.071 0.000 1.020 181 L CA -0.581 54.197 54.840 -0.102 0.000 0.812 181 L CB 1.756 43.689 42.059 -0.211 0.000 1.264 181 L HN 0.535 nan 8.230 nan 0.000 0.439 182 E N 0.861 121.023 120.200 -0.065 0.000 2.248 182 E HA 0.249 4.599 4.350 -0.000 0.000 0.267 182 E C -1.488 175.157 176.600 0.076 0.000 0.877 182 E CA -0.681 55.748 56.400 0.048 0.000 0.759 182 E CB 2.307 32.054 29.700 0.079 0.000 1.182 182 E HN 0.393 nan 8.360 nan 0.000 0.418 183 W N 3.161 124.496 121.300 0.058 0.000 2.368 183 W HA 0.139 4.799 4.660 0.000 0.000 0.316 183 W C 0.029 176.658 176.519 0.182 0.000 1.375 183 W CA 0.008 57.420 57.345 0.111 0.000 1.261 183 W CB 0.630 30.182 29.460 0.154 0.000 1.298 183 W HN 0.169 nan 8.180 nan 0.000 0.539 184 R N 4.688 125.413 120.500 0.375 0.000 2.451 184 R HA 0.208 4.548 4.340 -0.000 0.000 0.307 184 R C -0.715 175.631 176.300 0.076 0.000 0.965 184 R CA -1.221 55.010 56.100 0.218 0.000 0.865 184 R CB 1.041 31.396 30.300 0.092 0.000 1.174 184 R HN 0.309 nan 8.270 nan 0.000 0.455 185 F N 2.537 122.349 119.950 -0.230 0.000 2.529 185 F HA 0.124 4.651 4.527 -0.000 0.000 0.365 185 F C 0.103 175.716 175.800 -0.311 0.000 1.102 185 F CA 0.579 58.192 58.000 -0.645 0.000 1.271 185 F CB 0.615 39.231 39.000 -0.639 0.000 1.120 185 F HN 0.354 nan 8.300 nan 0.000 0.579 186 D N 3.268 123.170 120.400 -0.830 0.000 2.365 186 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 186 D C 0.275 176.246 176.300 -0.548 0.000 1.368 186 D CA -0.018 53.757 54.000 -0.374 0.000 1.001 186 D CB 1.157 41.874 40.800 -0.139 0.000 1.364 186 D HN 0.488 nan 8.370 nan 0.000 0.577 187 S N 2.955 118.455 115.700 -0.334 0.000 2.547 187 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 187 S C 1.632 176.302 174.600 0.116 0.000 0.980 187 S CA 0.408 58.534 58.200 -0.124 0.000 0.941 187 S CB -0.281 63.101 63.200 0.303 0.000 0.763 187 S HN 0.636 nan 8.310 nan 0.000 0.532 188 R N 0.952 121.528 120.500 0.127 0.000 2.276 188 R HA 0.224 4.564 4.340 -0.000 0.000 0.203 188 R C 1.703 178.161 176.300 0.264 0.000 1.017 188 R CA 0.562 56.832 56.100 0.283 0.000 1.010 188 R CB -0.730 29.709 30.300 0.232 0.000 0.900 188 R HN 0.405 nan 8.270 nan 0.000 0.469 189 L N 0.875 122.157 121.223 0.099 0.000 2.275 189 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 189 L C 2.457 179.386 176.870 0.099 0.000 1.119 189 L CA 0.909 55.828 54.840 0.131 0.000 0.790 189 L CB -0.278 41.812 42.059 0.050 0.000 0.919 189 L HN 0.323 nan 8.230 nan 0.000 0.443 190 A N -1.105 121.625 122.820 -0.150 0.000 2.206 190 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 190 A C 1.552 178.779 177.584 -0.594 0.000 1.158 190 A CA 0.866 52.593 52.037 -0.516 0.000 0.761 190 A CB -0.270 18.337 19.000 -0.655 0.000 0.801 190 A HN 0.377 nan 8.150 nan 0.000 0.473 191 F N -2.138 118.000 119.950 0.313 0.000 2.752 191 F HA 0.261 4.788 4.527 -0.000 0.000 0.310 191 F C 0.812 176.876 175.800 0.440 0.000 1.097 191 F CA -0.092 58.124 58.000 0.360 0.000 1.238 191 F CB 0.325 39.441 39.000 0.193 0.000 1.061 191 F HN 0.364 nan 8.300 nan 0.000 0.591 192 H N -0.410 118.914 119.070 0.424 0.000 2.970 192 H HA 0.209 4.765 4.556 -0.000 0.000 0.315 192 H C -0.656 174.776 175.328 0.173 0.000 0.992 192 H CA -0.454 55.722 56.048 0.212 0.000 1.363 192 H CB 0.513 30.358 29.762 0.139 0.000 1.532 192 H HN 0.155 nan 8.280 nan 0.000 0.514 193 H N 6.148 125.110 119.070 -0.181 0.000 3.220 193 H HA 0.036 4.592 4.556 -0.000 0.000 0.225 193 H C 1.015 176.103 175.328 -0.400 0.000 1.869 193 H CA -0.497 55.313 56.048 -0.397 0.000 1.428 193 H CB 0.235 29.484 29.762 -0.856 0.000 1.792 193 H HN 0.477 nan 8.280 nan 0.000 0.595 194 V N 2.541 122.190 119.914 -0.442 0.000 2.250 194 V HA -0.406 3.714 4.120 -0.000 0.000 0.253 194 V C 2.640 178.542 176.094 -0.319 0.000 1.065 194 V CA 2.137 64.027 62.300 -0.682 0.000 1.039 194 V CB -1.051 30.199 31.823 -0.954 0.000 0.647 194 V HN 0.828 nan 8.190 nan 0.000 0.446 195 A N -0.333 122.472 122.820 -0.025 0.000 1.948 195 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 195 A C 2.423 180.063 177.584 0.093 0.000 1.177 195 A CA 2.270 54.443 52.037 0.225 0.000 0.636 195 A CB -0.673 18.635 19.000 0.514 0.000 0.815 195 A HN 0.520 nan 8.150 nan 0.000 0.449 196 R N -0.444 119.759 120.500 -0.496 0.000 2.235 196 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 196 R C 1.644 177.761 176.300 -0.305 0.000 1.059 196 R CA 1.342 57.023 56.100 -0.699 0.000 0.997 196 R CB -0.093 29.241 30.300 -1.610 0.000 0.884 196 R HN 0.729 nan 8.270 nan 0.000 0.462 197 E N 0.048 120.094 120.200 -0.257 0.000 2.075 197 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 197 E C 1.972 178.467 176.600 -0.175 0.000 0.969 197 E CA 0.646 56.938 56.400 -0.180 0.000 0.815 197 E CB 0.050 29.663 29.700 -0.146 0.000 0.776 197 E HN 0.246 nan 8.360 nan 0.000 0.457 198 L N 0.175 121.281 121.223 -0.195 0.000 2.083 198 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 198 L C 0.486 176.994 176.870 -0.605 0.000 1.083 198 L CA 1.193 55.826 54.840 -0.345 0.000 0.752 198 L CB -0.301 41.604 42.059 -0.257 0.000 0.899 198 L HN 0.189 nan 8.230 nan 0.000 0.433 199 H N -1.511 117.501 119.070 -0.096 0.000 2.490 199 H HA 0.147 4.703 4.556 -0.000 0.000 0.230 199 H C -1.810 173.391 175.328 -0.213 0.000 1.417 199 H CA -1.244 54.628 56.048 -0.294 0.000 1.449 199 H CB 0.528 29.897 29.762 -0.654 0.000 1.649 199 H HN -0.086 nan 8.280 nan 0.000 0.519 200 P HA -0.222 nan 4.420 nan 0.000 0.222 200 P C 1.317 178.666 177.300 0.082 0.000 1.147 200 P CA 1.104 64.239 63.100 0.058 0.000 0.790 200 P CB 0.608 32.294 31.700 -0.024 0.000 0.780 201 E N 0.051 120.204 120.200 -0.079 0.000 2.118 201 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 201 E C 1.551 178.131 176.600 -0.033 0.000 0.992 201 E CA 1.308 57.661 56.400 -0.077 0.000 0.804 201 E CB -1.412 28.212 29.700 -0.126 0.000 0.741 201 E HN 0.245 nan 8.360 nan 0.000 0.458 202 Y N 0.359 120.612 120.300 -0.078 0.000 2.483 202 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 202 Y C 0.973 176.492 175.900 -0.635 0.000 1.143 202 Y CA 0.218 58.063 58.100 -0.426 0.000 1.289 202 Y CB -0.657 37.368 38.460 -0.724 0.000 0.983 202 Y HN -0.062 nan 8.280 nan 0.000 0.556 203 F N 0.000 120.024 119.950 0.124 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 58.049 58.000 0.082 0.000 1.383 203 F CB 0.000 39.026 39.000 0.044 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574