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 1ejx_1_A DATA FIRST_RESID 3001 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.287 176.300 -0.022 0.000 1.140 3001 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 3001 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 3002 E N 2.047 122.236 120.200 -0.018 0.000 2.269 3002 E HA -0.148 4.202 4.350 0.000 0.000 0.223 3002 E C -0.929 175.661 176.600 -0.017 0.000 1.244 3002 E CA 0.552 56.943 56.400 -0.015 0.000 0.713 3002 E CB -1.687 28.005 29.700 -0.013 0.000 1.178 3002 E HN 0.510 nan 8.360 nan 0.000 0.370 3003 L N 0.859 122.071 121.223 -0.019 0.000 2.477 3003 L HA 0.144 4.484 4.340 0.000 0.000 0.272 3003 L C 1.391 178.252 176.870 -0.014 0.000 1.157 3003 L CA 0.213 55.041 54.840 -0.020 0.000 0.889 3003 L CB 0.039 42.084 42.059 -0.025 0.000 1.158 3003 L HN 0.238 nan 8.230 nan 0.000 0.473 3004 T N 0.415 114.961 114.554 -0.013 0.000 2.828 3004 T HA 0.198 4.548 4.350 0.000 0.000 0.290 3004 T C -1.700 172.995 174.700 -0.007 0.000 1.019 3004 T CA -1.615 60.480 62.100 -0.008 0.000 1.031 3004 T CB 1.037 69.901 68.868 -0.007 0.000 1.001 3004 T HN 0.346 nan 8.240 nan 0.000 0.531 3005 P HA -0.201 nan 4.420 nan 0.000 0.215 3005 P C 1.863 179.163 177.300 -0.000 0.000 1.157 3005 P CA 1.253 64.352 63.100 -0.001 0.000 0.874 3005 P CB -0.118 31.583 31.700 0.002 0.000 0.790 3006 R N 0.861 121.361 120.500 0.000 0.000 2.127 3006 R HA -0.145 4.195 4.340 0.000 0.000 0.238 3006 R C 1.668 177.966 176.300 -0.004 0.000 1.134 3006 R CA 1.723 57.824 56.100 0.001 0.000 0.975 3006 R CB -1.314 28.988 30.300 0.004 0.000 0.865 3006 R HN 0.237 nan 8.270 nan 0.000 0.447 3007 E N 1.036 121.229 120.200 -0.012 0.000 2.072 3007 E HA -0.088 4.262 4.350 0.000 0.000 0.191 3007 E C 2.053 178.640 176.600 -0.022 0.000 0.985 3007 E CA 1.284 57.670 56.400 -0.023 0.000 0.801 3007 E CB 0.063 29.745 29.700 -0.030 0.000 0.750 3007 E HN 0.429 nan 8.360 nan 0.000 0.452 3008 K N 0.630 121.021 120.400 -0.014 0.000 2.097 3008 K HA -0.159 4.161 4.320 0.000 0.000 0.205 3008 K C 1.804 178.406 176.600 0.003 0.000 1.050 3008 K CA 1.273 57.555 56.287 -0.009 0.000 0.938 3008 K CB -0.050 32.447 32.500 -0.005 0.000 0.718 3008 K HN 0.020 nan 8.250 nan 0.000 0.442 3009 D N 1.043 121.447 120.400 0.005 0.000 2.117 3009 D HA -0.127 4.513 4.640 0.000 0.000 0.197 3009 D C 1.619 177.932 176.300 0.023 0.000 0.987 3009 D CA 1.129 55.138 54.000 0.014 0.000 0.829 3009 D CB 0.207 41.014 40.800 0.012 0.000 0.961 3009 D HN -0.059 nan 8.370 nan 0.000 0.460 3010 K N 0.123 120.533 120.400 0.017 0.000 2.283 3010 K HA -0.046 4.274 4.320 0.000 0.000 0.202 3010 K C 2.249 178.885 176.600 0.060 0.000 1.048 3010 K CA 0.134 56.439 56.287 0.029 0.000 0.948 3010 K CB -0.354 32.151 32.500 0.008 0.000 0.742 3010 K HN 0.327 nan 8.250 nan 0.000 0.458 3011 L N 0.705 121.948 121.223 0.034 0.000 2.083 3011 L HA -0.138 4.202 4.340 0.000 0.000 0.209 3011 L C 2.445 179.394 176.870 0.132 0.000 1.083 3011 L CA 0.777 55.650 54.840 0.055 0.000 0.752 3011 L CB -0.298 41.767 42.059 0.011 0.000 0.899 3011 L HN 0.150 nan 8.230 nan 0.000 0.433 3012 L N -0.567 120.705 121.223 0.081 0.000 2.046 3012 L HA -0.248 4.092 4.340 0.000 0.000 0.208 3012 L C 2.518 179.433 176.870 0.076 0.000 1.077 3012 L CA 1.167 56.049 54.840 0.072 0.000 0.747 3012 L CB -0.089 41.995 42.059 0.041 0.000 0.896 3012 L HN 0.204 nan 8.230 nan 0.000 0.432 3013 L N -0.472 120.797 121.223 0.077 0.000 2.017 3013 L HA -0.244 4.096 4.340 0.000 0.000 0.208 3013 L C 2.277 179.198 176.870 0.085 0.000 1.073 3013 L CA 1.945 56.821 54.840 0.060 0.000 0.745 3013 L CB -0.900 41.192 42.059 0.055 0.000 0.894 3013 L HN 0.361 nan 8.230 nan 0.000 0.432 3014 F N 0.142 120.083 119.950 -0.014 0.000 2.091 3014 F HA -0.272 4.255 4.527 0.000 0.000 0.299 3014 F C 2.250 178.045 175.800 -0.009 0.000 1.103 3014 F CA 2.397 60.390 58.000 -0.012 0.000 1.228 3014 F CB -0.822 38.169 39.000 -0.016 0.000 0.984 3014 F HN 0.128 nan 8.300 nan 0.000 0.477 3015 T N 0.702 115.294 114.554 0.063 0.000 2.708 3015 T HA -0.152 4.198 4.350 0.000 0.000 0.266 3015 T C 2.247 176.880 174.700 -0.111 0.000 1.037 3015 T CA 1.429 63.495 62.100 -0.056 0.000 1.146 3015 T CB -0.974 67.939 68.868 0.075 0.000 0.865 3015 T HN 0.386 nan 8.240 nan 0.000 0.435 3016 A N 1.621 124.408 122.820 -0.056 0.000 1.908 3016 A HA 0.072 4.392 4.320 0.000 0.000 0.218 3016 A C 2.649 180.172 177.584 -0.102 0.000 1.181 3016 A CA 1.930 53.930 52.037 -0.062 0.000 0.627 3016 A CB -1.129 17.848 19.000 -0.039 0.000 0.818 3016 A HN 0.528 nan 8.150 nan 0.000 0.445 3017 A N -0.443 122.295 122.820 -0.136 0.000 1.972 3017 A HA 0.003 4.323 4.320 0.000 0.000 0.219 3017 A C 2.123 179.583 177.584 -0.207 0.000 1.169 3017 A CA 1.359 53.301 52.037 -0.158 0.000 0.635 3017 A CB -0.525 18.392 19.000 -0.138 0.000 0.810 3017 A HN 0.490 nan 8.150 nan 0.000 0.446 3018 L N -0.548 120.492 121.223 -0.305 0.000 2.083 3018 L HA -0.165 4.175 4.340 0.000 0.000 0.209 3018 L C 2.514 179.300 176.870 -0.140 0.000 1.083 3018 L CA 1.037 55.720 54.840 -0.261 0.000 0.752 3018 L CB -0.619 41.255 42.059 -0.308 0.000 0.899 3018 L HN 0.258 nan 8.230 nan 0.000 0.433 3019 V N 0.241 120.087 119.914 -0.113 0.000 2.287 3019 V HA -0.335 3.785 4.120 0.000 0.000 0.248 3019 V C 2.775 178.830 176.094 -0.064 0.000 1.053 3019 V CA 2.008 64.265 62.300 -0.072 0.000 1.027 3019 V CB -1.008 30.782 31.823 -0.055 0.000 0.646 3019 V HN 0.501 nan 8.190 nan 0.000 0.447 3020 A N -0.306 122.470 122.820 -0.073 0.000 1.902 3020 A HA -0.269 4.051 4.320 0.000 0.000 0.217 3020 A C 2.323 179.871 177.584 -0.060 0.000 1.181 3020 A CA 1.939 53.939 52.037 -0.062 0.000 0.623 3020 A CB -0.550 18.408 19.000 -0.070 0.000 0.818 3020 A HN 0.666 nan 8.150 nan 0.000 0.443 3021 E N -0.177 119.980 120.200 -0.072 0.000 2.077 3021 E HA -0.235 4.115 4.350 0.000 0.000 0.193 3021 E C 2.156 178.726 176.600 -0.049 0.000 0.989 3021 E CA 1.253 57.616 56.400 -0.061 0.000 0.800 3021 E CB -0.127 29.527 29.700 -0.076 0.000 0.746 3021 E HN 0.601 nan 8.360 nan 0.000 0.452 3022 R N -0.127 120.342 120.500 -0.052 0.000 2.115 3022 R HA -0.017 4.323 4.340 0.000 0.000 0.230 3022 R C 2.559 178.841 176.300 -0.029 0.000 1.111 3022 R CA 1.326 57.404 56.100 -0.037 0.000 0.976 3022 R CB -0.067 30.211 30.300 -0.037 0.000 0.870 3022 R HN 0.116 nan 8.270 nan 0.000 0.445 3023 R N 0.058 120.539 120.500 -0.032 0.000 2.090 3023 R HA -0.069 4.271 4.340 0.000 0.000 0.228 3023 R C 2.127 178.413 176.300 -0.023 0.000 1.110 3023 R CA 0.833 56.918 56.100 -0.025 0.000 0.973 3023 R CB -0.329 29.957 30.300 -0.024 0.000 0.869 3023 R HN 0.093 nan 8.270 nan 0.000 0.440 3024 L N 0.771 121.978 121.223 -0.027 0.000 2.056 3024 L HA -0.029 4.311 4.340 0.000 0.000 0.207 3024 L C 2.176 179.033 176.870 -0.021 0.000 1.078 3024 L CA 1.787 56.611 54.840 -0.025 0.000 0.749 3024 L CB -0.549 41.491 42.059 -0.031 0.000 0.901 3024 L HN 0.125 nan 8.230 nan 0.000 0.433 3025 A N -0.373 122.434 122.820 -0.021 0.000 2.019 3025 A HA -0.182 4.138 4.320 0.000 0.000 0.219 3025 A C 2.220 179.797 177.584 -0.013 0.000 1.164 3025 A CA 1.457 53.485 52.037 -0.016 0.000 0.644 3025 A CB -0.579 18.412 19.000 -0.016 0.000 0.805 3025 A HN 0.551 nan 8.150 nan 0.000 0.449 3026 R N -1.231 119.260 120.500 -0.014 0.000 2.313 3026 R HA 0.153 4.493 4.340 0.000 0.000 0.199 3026 R C 1.208 177.502 176.300 -0.010 0.000 0.958 3026 R CA 0.572 56.665 56.100 -0.011 0.000 1.047 3026 R CB -0.206 30.088 30.300 -0.011 0.000 0.955 3026 R HN 0.717 nan 8.270 nan 0.000 0.481 3027 G N 1.357 110.150 108.800 -0.011 0.000 2.132 3027 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 3027 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 3027 G C 0.066 174.960 174.900 -0.010 0.000 0.989 3027 G CA -0.273 44.821 45.100 -0.010 0.000 0.676 3027 G HN 0.157 nan 8.290 nan 0.000 0.522 3028 L N 0.059 121.276 121.223 -0.011 0.000 2.418 3028 L HA 0.406 4.746 4.340 0.000 0.000 0.265 3028 L C 1.065 177.929 176.870 -0.010 0.000 1.143 3028 L CA -0.515 54.320 54.840 -0.009 0.000 0.809 3028 L CB 0.674 42.727 42.059 -0.010 0.000 1.124 3028 L HN 0.009 nan 8.230 nan 0.000 0.456 3029 K N 2.878 123.274 120.400 -0.007 0.000 2.339 3029 K HA 0.346 4.666 4.320 0.000 0.000 0.286 3029 K C -0.628 175.969 176.600 -0.005 0.000 1.050 3029 K CA -0.314 55.969 56.287 -0.006 0.000 0.956 3029 K CB 0.708 33.207 32.500 -0.002 0.000 0.990 3029 K HN 0.400 nan 8.250 nan 0.000 0.475 3030 L N 3.252 124.470 121.223 -0.009 0.000 2.452 3030 L HA 0.052 4.392 4.340 0.000 0.000 0.267 3030 L C 0.859 177.732 176.870 0.005 0.000 1.188 3030 L CA -0.496 54.338 54.840 -0.010 0.000 0.821 3030 L CB 0.203 42.247 42.059 -0.025 0.000 1.102 3030 L HN 0.771 nan 8.230 nan 0.000 0.470 3031 N N 0.308 119.016 118.700 0.013 0.000 2.566 3031 N HA -0.008 4.732 4.740 0.000 0.000 0.299 3031 N C 0.639 176.192 175.510 0.071 0.000 1.277 3031 N CA -0.373 52.706 53.050 0.049 0.000 0.965 3031 N CB 0.012 38.532 38.487 0.054 0.000 1.142 3031 N HN 0.557 nan 8.380 nan 0.000 0.596 3032 Y N 0.423 120.716 120.300 -0.012 0.000 2.070 3032 Y HA 0.026 4.576 4.550 0.000 0.000 0.279 3032 Y C -0.922 174.971 175.900 -0.012 0.000 1.134 3032 Y CA 2.275 60.368 58.100 -0.012 0.000 1.113 3032 Y CB -1.374 37.081 38.460 -0.009 0.000 0.981 3032 Y HN 0.473 nan 8.280 nan 0.000 0.487 3033 P HA -0.141 nan 4.420 nan 0.000 0.219 3033 P C 0.927 178.105 177.300 -0.203 0.000 1.150 3033 P CA 2.027 64.957 63.100 -0.284 0.000 0.814 3033 P CB -0.055 31.605 31.700 -0.066 0.000 0.787 3034 E N 0.078 120.209 120.200 -0.115 0.000 2.051 3034 E HA -0.112 4.238 4.350 0.000 0.000 0.192 3034 E C 2.273 178.808 176.600 -0.108 0.000 0.991 3034 E CA 1.468 57.814 56.400 -0.091 0.000 0.799 3034 E CB -0.400 29.268 29.700 -0.054 0.000 0.748 3034 E HN 0.213 nan 8.360 nan 0.000 0.449 3035 S N 0.230 115.858 115.700 -0.120 0.000 2.368 3035 S HA -0.112 4.358 4.470 0.000 0.000 0.224 3035 S C 2.194 176.710 174.600 -0.140 0.000 1.029 3035 S CA 0.805 58.940 58.200 -0.109 0.000 0.988 3035 S CB -0.077 63.075 63.200 -0.080 0.000 0.838 3035 S HN 0.051 nan 8.310 nan 0.000 0.462 3036 V N 2.107 121.879 119.914 -0.237 0.000 2.295 3036 V HA -0.195 3.925 4.120 0.000 0.000 0.246 3036 V C 2.656 178.669 176.094 -0.134 0.000 1.049 3036 V CA 1.699 63.863 62.300 -0.226 0.000 1.024 3036 V CB -1.263 30.331 31.823 -0.382 0.000 0.648 3036 V HN 0.527 nan 8.190 nan 0.000 0.447 3037 A N -0.135 122.607 122.820 -0.130 0.000 1.865 3037 A HA -0.232 4.088 4.320 0.000 0.000 0.217 3037 A C 2.207 179.760 177.584 -0.050 0.000 1.191 3037 A CA 2.263 54.253 52.037 -0.079 0.000 0.623 3037 A CB -0.714 18.237 19.000 -0.082 0.000 0.826 3037 A HN 0.438 nan 8.150 nan 0.000 0.444 3038 L N -0.065 121.123 121.223 -0.059 0.000 1.990 3038 L HA -0.199 4.141 4.340 0.000 0.000 0.213 3038 L C 2.378 179.256 176.870 0.013 0.000 1.072 3038 L CA 2.117 56.936 54.840 -0.035 0.000 0.755 3038 L CB -0.341 41.685 42.059 -0.054 0.000 0.889 3038 L HN 0.482 nan 8.230 nan 0.000 0.432 3039 I N -1.022 119.541 120.570 -0.011 0.000 2.226 3039 I HA -0.292 3.878 4.170 0.000 0.000 0.245 3039 I C 2.609 178.803 176.117 0.128 0.000 1.100 3039 I CA 1.407 62.725 61.300 0.031 0.000 1.374 3039 I CB -0.577 37.408 38.000 -0.025 0.000 1.057 3039 I HN 0.468 nan 8.210 nan 0.000 0.413 3040 S N 1.332 117.068 115.700 0.060 0.000 2.383 3040 S HA -0.114 4.356 4.470 0.000 0.000 0.227 3040 S C 2.209 176.858 174.600 0.080 0.000 1.026 3040 S CA 0.847 59.085 58.200 0.063 0.000 0.981 3040 S CB -0.506 62.705 63.200 0.018 0.000 0.818 3040 S HN 0.391 nan 8.310 nan 0.000 0.472 3041 A N 1.018 123.887 122.820 0.081 0.000 1.929 3041 A HA 0.137 4.457 4.320 0.000 0.000 0.216 3041 A C 1.943 179.592 177.584 0.109 0.000 1.176 3041 A CA 1.195 53.284 52.037 0.088 0.000 0.628 3041 A CB -1.041 17.993 19.000 0.056 0.000 0.816 3041 A HN 0.618 nan 8.150 nan 0.000 0.444 3042 F N 0.883 120.832 119.950 -0.001 0.000 2.134 3042 F HA -0.172 4.355 4.527 0.000 0.000 0.299 3042 F C 1.861 177.664 175.800 0.006 0.000 1.097 3042 F CA 1.538 59.540 58.000 0.004 0.000 1.264 3042 F CB -0.045 38.956 39.000 0.002 0.000 1.001 3042 F HN 0.137 nan 8.300 nan 0.000 0.479 3043 I N 0.509 121.121 120.570 0.070 0.000 2.315 3043 I HA -0.295 3.875 4.170 0.000 0.000 0.248 3043 I C 2.338 178.359 176.117 -0.159 0.000 1.117 3043 I CA 1.381 62.652 61.300 -0.047 0.000 1.404 3043 I CB -1.244 36.824 38.000 0.112 0.000 1.071 3043 I HN 0.319 nan 8.210 nan 0.000 0.419 3044 M N -0.051 119.488 119.600 -0.103 0.000 2.159 3044 M HA -0.185 4.295 4.480 0.000 0.000 0.263 3044 M C 1.998 178.172 176.300 -0.209 0.000 1.063 3044 M CA 1.511 56.728 55.300 -0.139 0.000 1.110 3044 M CB -0.464 32.106 32.600 -0.050 0.000 1.374 3044 M HN 0.128 nan 8.290 nan 0.000 0.411 3045 E N 0.252 120.330 120.200 -0.204 0.000 2.152 3045 E HA -0.048 4.302 4.350 0.000 0.000 0.192 3045 E C 2.188 178.611 176.600 -0.295 0.000 0.983 3045 E CA 1.303 57.576 56.400 -0.211 0.000 0.818 3045 E CB -0.548 29.061 29.700 -0.153 0.000 0.758 3045 E HN 0.580 nan 8.360 nan 0.000 0.467 3046 G N 1.261 109.811 108.800 -0.417 0.000 2.408 3046 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 3046 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 3046 G C 1.737 176.459 174.900 -0.296 0.000 1.150 3046 G CA 1.098 45.988 45.100 -0.349 0.000 0.776 3046 G HN 0.381 nan 8.290 nan 0.000 0.542 3047 A N 0.917 123.446 122.820 -0.484 0.000 1.902 3047 A HA -0.011 4.309 4.320 0.000 0.000 0.217 3047 A C 2.328 179.606 177.584 -0.510 0.000 1.181 3047 A CA 2.101 53.575 52.037 -0.939 0.000 0.623 3047 A CB -0.413 17.619 19.000 -1.615 0.000 0.818 3047 A HN 0.308 nan 8.150 nan 0.000 0.443 3048 R N 0.507 120.796 120.500 -0.352 0.000 2.105 3048 R HA -0.136 4.204 4.340 0.000 0.000 0.239 3048 R C 1.030 177.239 176.300 -0.152 0.000 1.135 3048 R CA 2.034 58.005 56.100 -0.215 0.000 0.967 3048 R CB -0.718 29.482 30.300 -0.168 0.000 0.861 3048 R HN 0.453 nan 8.270 nan 0.000 0.442 3049 D N -1.194 119.114 120.400 -0.153 0.000 2.312 3049 D HA 0.080 4.721 4.640 0.000 0.000 0.211 3049 D C 0.882 177.145 176.300 -0.062 0.000 0.964 3049 D CA 1.436 55.378 54.000 -0.097 0.000 0.877 3049 D CB 0.115 40.856 40.800 -0.097 0.000 0.924 3049 D HN 0.505 nan 8.370 nan 0.000 0.515 3050 G N 0.598 109.360 108.800 -0.064 0.000 2.144 3050 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 3050 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 3050 G C 0.299 175.239 174.900 0.067 0.000 0.988 3050 G CA -0.147 44.962 45.100 0.015 0.000 0.659 3050 G HN 0.290 nan 8.290 nan 0.000 0.522 3051 K N 0.937 121.372 120.400 0.057 0.000 2.230 3051 K HA 0.499 4.819 4.320 0.000 0.000 0.253 3051 K C 1.296 178.031 176.600 0.225 0.000 1.008 3051 K CA 0.398 56.746 56.287 0.102 0.000 0.910 3051 K CB 0.532 33.070 32.500 0.063 0.000 0.994 3051 K HN 0.479 nan 8.250 nan 0.000 0.495 3052 S N -0.179 115.618 115.700 0.161 0.000 2.652 3052 S HA 0.087 4.557 4.470 0.000 0.000 0.270 3052 S C 1.317 175.988 174.600 0.119 0.000 1.243 3052 S CA -0.967 57.304 58.200 0.118 0.000 0.999 3052 S CB 1.343 64.569 63.200 0.043 0.000 0.973 3052 S HN 0.313 nan 8.310 nan 0.000 0.544 3053 V N 1.978 121.834 119.914 -0.097 0.000 2.255 3053 V HA -0.203 3.917 4.120 0.000 0.000 0.247 3053 V C 3.006 179.102 176.094 0.004 0.000 1.051 3053 V CA 2.568 64.784 62.300 -0.140 0.000 1.018 3053 V CB -1.738 29.911 31.823 -0.290 0.000 0.641 3053 V HN 1.041 nan 8.190 nan 0.000 0.445 3054 A N -0.492 122.326 122.820 -0.003 0.000 1.892 3054 A HA -0.254 4.066 4.320 0.000 0.000 0.218 3054 A C 2.475 180.098 177.584 0.065 0.000 1.188 3054 A CA 2.567 54.622 52.037 0.029 0.000 0.631 3054 A CB -0.857 18.152 19.000 0.016 0.000 0.822 3054 A HN 0.536 nan 8.150 nan 0.000 0.447 3055 S N -0.090 115.656 115.700 0.075 0.000 2.356 3055 S HA -0.099 4.371 4.470 0.000 0.000 0.223 3055 S C 1.821 176.503 174.600 0.137 0.000 1.032 3055 S CA 1.511 59.770 58.200 0.099 0.000 1.005 3055 S CB -0.497 62.760 63.200 0.095 0.000 0.867 3055 S HN 0.498 nan 8.310 nan 0.000 0.449 3056 L N 0.804 122.119 121.223 0.153 0.000 2.131 3056 L HA -0.089 4.251 4.340 0.000 0.000 0.210 3056 L C 2.470 179.448 176.870 0.181 0.000 1.092 3056 L CA 0.954 55.907 54.840 0.189 0.000 0.759 3056 L CB -0.555 41.627 42.059 0.206 0.000 0.903 3056 L HN 0.354 nan 8.230 nan 0.000 0.435 3057 M N -0.553 119.132 119.600 0.141 0.000 2.144 3057 M HA -0.250 4.230 4.480 0.000 0.000 0.260 3057 M C 1.981 178.359 176.300 0.129 0.000 1.067 3057 M CA 1.875 57.254 55.300 0.132 0.000 1.095 3057 M CB -0.262 32.408 32.600 0.117 0.000 1.365 3057 M HN 0.243 nan 8.290 nan 0.000 0.406 3058 E N -0.252 120.031 120.200 0.138 0.000 2.075 3058 E HA -0.099 4.251 4.350 0.000 0.000 0.190 3058 E C 1.836 178.574 176.600 0.229 0.000 0.969 3058 E CA 0.745 57.240 56.400 0.160 0.000 0.815 3058 E CB -0.019 29.780 29.700 0.164 0.000 0.776 3058 E HN 0.491 nan 8.360 nan 0.000 0.457 3059 E N 0.584 120.937 120.200 0.256 0.000 2.160 3059 E HA -0.150 4.200 4.350 0.000 0.000 0.195 3059 E C 2.118 178.855 176.600 0.229 0.000 0.991 3059 E CA 0.861 57.455 56.400 0.324 0.000 0.810 3059 E CB -0.225 29.696 29.700 0.368 0.000 0.742 3059 E HN 0.320 nan 8.360 nan 0.000 0.466 3060 G N 1.196 110.123 108.800 0.213 0.000 2.498 3060 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 3060 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 3060 G C 1.447 176.302 174.900 -0.076 0.000 1.119 3060 G CA 0.135 45.296 45.100 0.101 0.000 0.766 3060 G HN 0.117 nan 8.290 nan 0.000 0.552 3061 R N -0.310 120.095 120.500 -0.158 0.000 2.310 3061 R HA 0.089 4.429 4.340 0.000 0.000 0.202 3061 R C 0.510 176.415 176.300 -0.660 0.000 0.933 3061 R CA 0.221 56.099 56.100 -0.371 0.000 1.054 3061 R CB 0.107 30.160 30.300 -0.412 0.000 0.985 3061 R HN 0.412 nan 8.270 nan 0.000 0.489 3062 H N -0.524 118.497 119.070 -0.082 0.000 2.486 3062 H HA 0.167 4.723 4.556 0.000 0.000 0.284 3062 H C 1.408 176.629 175.328 -0.178 0.000 1.103 3062 H CA -0.049 55.938 56.048 -0.101 0.000 1.089 3062 H CB 0.832 30.553 29.762 -0.068 0.000 1.603 3062 H HN -0.080 nan 8.280 nan 0.000 0.557 3063 V N 0.205 119.995 119.914 -0.207 0.000 2.426 3063 V HA 0.052 4.172 4.120 0.000 0.000 0.242 3063 V C 0.941 176.939 176.094 -0.160 0.000 1.036 3063 V CA 1.018 63.145 62.300 -0.288 0.000 1.044 3063 V CB 0.432 31.987 31.823 -0.447 0.000 0.688 3063 V HN 0.125 nan 8.190 nan 0.000 0.462 3064 L N 0.350 121.497 121.223 -0.126 0.000 2.408 3064 L HA 0.557 4.897 4.340 0.000 0.000 0.268 3064 L C -0.155 176.677 176.870 -0.063 0.000 0.986 3064 L CA -0.288 54.504 54.840 -0.081 0.000 0.820 3064 L CB 2.283 44.299 42.059 -0.072 0.000 1.303 3064 L HN 0.230 nan 8.230 nan 0.000 0.411 3065 T N -2.124 112.406 114.554 -0.040 0.000 2.950 3065 T HA 0.367 4.717 4.350 0.000 0.000 0.288 3065 T C 0.866 175.554 174.700 -0.019 0.000 1.035 3065 T CA -0.721 61.364 62.100 -0.026 0.000 1.028 3065 T CB 2.014 70.875 68.868 -0.011 0.000 1.109 3065 T HN 0.649 nan 8.240 nan 0.000 0.514 3066 R N 0.117 120.609 120.500 -0.013 0.000 2.117 3066 R HA -0.150 4.190 4.340 0.000 0.000 0.243 3066 R C 1.987 178.284 176.300 -0.005 0.000 1.143 3066 R CA 1.823 57.919 56.100 -0.007 0.000 0.968 3066 R CB -0.368 29.930 30.300 -0.003 0.000 0.863 3066 R HN 0.784 nan 8.270 nan 0.000 0.444 3067 E N 0.332 120.529 120.200 -0.006 0.000 2.333 3067 E HA -0.152 4.198 4.350 0.000 0.000 0.198 3067 E C 1.058 177.653 176.600 -0.008 0.000 1.007 3067 E CA 1.191 57.587 56.400 -0.005 0.000 0.845 3067 E CB 0.210 29.908 29.700 -0.004 0.000 0.766 3067 E HN 0.445 nan 8.360 nan 0.000 0.507 3068 Q N -0.517 119.276 119.800 -0.012 0.000 2.247 3068 Q HA 0.150 4.490 4.340 0.000 0.000 0.204 3068 Q C -0.247 175.745 176.000 -0.013 0.000 0.872 3068 Q CA -0.038 55.756 55.803 -0.015 0.000 0.951 3068 Q CB 1.216 29.941 28.738 -0.022 0.000 1.099 3068 Q HN 0.149 nan 8.270 nan 0.000 0.501 3069 V N -3.316 116.593 119.914 -0.008 0.000 2.962 3069 V HA 0.509 4.629 4.120 0.000 0.000 0.313 3069 V C -0.132 175.966 176.094 0.005 0.000 1.099 3069 V CA -1.291 61.008 62.300 -0.002 0.000 0.971 3069 V CB 1.824 33.648 31.823 0.001 0.000 1.028 3069 V HN 0.031 nan 8.190 nan 0.000 0.430 3070 M N 1.875 121.482 119.600 0.012 0.000 2.228 3070 M HA 0.219 4.699 4.480 0.000 0.000 0.303 3070 M C 0.600 176.909 176.300 0.014 0.000 1.099 3070 M CA 0.405 55.713 55.300 0.013 0.000 1.171 3070 M CB 0.126 32.737 32.600 0.019 0.000 1.412 3070 M HN 0.965 nan 8.290 nan 0.000 0.447 3071 E N 0.236 120.441 120.200 0.009 0.000 2.452 3071 E HA 0.102 4.452 4.350 0.000 0.000 0.261 3071 E C 0.932 177.537 176.600 0.009 0.000 0.987 3071 E CA 0.886 57.290 56.400 0.007 0.000 0.926 3071 E CB 0.255 29.957 29.700 0.003 0.000 0.934 3071 E HN 0.784 nan 8.360 nan 0.000 0.452 3072 G N 2.650 111.454 108.800 0.007 0.000 2.253 3072 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 3072 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 3072 G C 0.949 175.859 174.900 0.016 0.000 0.998 3072 G CA 0.290 45.393 45.100 0.004 0.000 0.621 3072 G HN 0.492 nan 8.290 nan 0.000 0.524 3073 V N 2.137 122.072 119.914 0.034 0.000 2.287 3073 V HA -0.150 3.970 4.120 0.000 0.000 0.248 3073 V C 0.816 176.951 176.094 0.068 0.000 1.053 3073 V CA 2.907 65.249 62.300 0.070 0.000 1.027 3073 V CB -1.227 30.641 31.823 0.076 0.000 0.646 3073 V HN 0.426 nan 8.190 nan 0.000 0.447 3074 P HA -0.133 nan 4.420 nan 0.000 0.215 3074 P C 1.461 178.780 177.300 0.031 0.000 1.153 3074 P CA 1.313 64.430 63.100 0.028 0.000 0.853 3074 P CB -0.017 31.691 31.700 0.012 0.000 0.788 3075 E N -1.256 118.958 120.200 0.022 0.000 2.204 3075 E HA -0.066 4.284 4.350 0.000 0.000 0.194 3075 E C 1.868 178.475 176.600 0.012 0.000 0.989 3075 E CA 1.079 57.487 56.400 0.014 0.000 0.824 3075 E CB -0.808 28.893 29.700 0.002 0.000 0.756 3075 E HN 0.290 nan 8.360 nan 0.000 0.477 3076 M N -0.276 119.336 119.600 0.020 0.000 2.492 3076 M HA 0.084 4.564 4.480 0.000 0.000 0.262 3076 M C 0.113 176.479 176.300 0.109 0.000 1.090 3076 M CA 0.736 56.034 55.300 -0.003 0.000 1.110 3076 M CB 0.412 32.967 32.600 -0.075 0.000 1.407 3076 M HN -0.059 nan 8.290 nan 0.000 0.470 3077 I N 1.456 122.105 120.570 0.131 0.000 2.557 3077 I HA 0.170 4.340 4.170 0.000 0.000 0.277 3077 I C -1.774 174.379 176.117 0.061 0.000 1.106 3077 I CA -1.489 59.890 61.300 0.133 0.000 1.180 3077 I CB 0.796 38.863 38.000 0.111 0.000 1.392 3077 I HN -0.103 nan 8.210 nan 0.000 0.506 3078 P HA -0.026 nan 4.420 nan 0.000 0.225 3078 P C -0.453 176.859 177.300 0.021 0.000 1.156 3078 P CA 1.105 64.228 63.100 0.037 0.000 0.787 3078 P CB -0.073 31.650 31.700 0.039 0.000 0.802 3079 D N -2.068 118.327 120.400 -0.009 0.000 2.653 3079 D HA 0.498 5.138 4.640 0.000 0.000 0.258 3079 D C -1.268 174.997 176.300 -0.058 0.000 1.252 3079 D CA -0.733 53.219 54.000 -0.081 0.000 0.777 3079 D CB 0.391 41.057 40.800 -0.222 0.000 1.339 3079 D HN -0.219 nan 8.370 nan 0.000 0.422 3080 I N -0.180 120.342 120.570 -0.079 0.000 2.582 3080 I HA 0.381 4.551 4.170 0.000 0.000 0.292 3080 I C -1.021 175.062 176.117 -0.056 0.000 1.066 3080 I CA -0.428 60.843 61.300 -0.048 0.000 1.053 3080 I CB 2.110 40.090 38.000 -0.033 0.000 1.241 3080 I HN 0.301 nan 8.210 nan 0.000 0.421 3081 Q N 4.406 124.186 119.800 -0.033 0.000 2.375 3081 Q HA 0.834 5.174 4.340 0.000 0.000 0.271 3081 Q C -1.580 174.427 176.000 0.011 0.000 1.074 3081 Q CA -0.771 55.021 55.803 -0.018 0.000 0.808 3081 Q CB 3.566 32.291 28.738 -0.023 0.000 1.327 3081 Q HN 0.444 nan 8.270 nan 0.000 0.441 3082 V N 1.330 121.264 119.914 0.035 0.000 3.077 3082 V HA 0.388 4.508 4.120 0.000 0.000 0.299 3082 V C -1.754 174.387 176.094 0.077 0.000 1.276 3082 V CA -0.419 61.909 62.300 0.046 0.000 0.993 3082 V CB 2.469 34.317 31.823 0.043 0.000 1.076 3082 V HN 0.810 nan 8.190 nan 0.000 0.434 3083 E N 3.083 123.327 120.200 0.074 0.000 2.221 3083 E HA 0.868 5.218 4.350 0.000 0.000 0.268 3083 E C -0.621 176.034 176.600 0.091 0.000 0.933 3083 E CA -0.565 55.903 56.400 0.113 0.000 0.809 3083 E CB 2.372 32.122 29.700 0.084 0.000 1.190 3083 E HN 1.069 nan 8.360 nan 0.000 0.406 3084 A N 0.913 123.811 122.820 0.131 0.000 2.602 3084 A HA 0.512 4.832 4.320 0.000 0.000 0.290 3084 A C -0.921 176.677 177.584 0.023 0.000 1.114 3084 A CA -0.774 51.251 52.037 -0.019 0.000 0.683 3084 A CB 1.626 20.506 19.000 -0.200 0.000 1.281 3084 A HN 0.434 nan 8.150 nan 0.000 0.416 3085 T N 1.859 116.375 114.554 -0.065 0.000 2.727 3085 T HA 0.483 4.833 4.350 0.000 0.000 0.295 3085 T C -0.411 174.224 174.700 -0.108 0.000 0.915 3085 T CA 0.651 62.748 62.100 -0.006 0.000 1.066 3085 T CB -0.808 68.047 68.868 -0.021 0.000 0.891 3085 T HN 0.308 nan 8.240 nan 0.000 0.516 3086 F N 3.389 123.329 119.950 -0.017 0.000 2.362 3086 F HA 0.328 4.855 4.527 0.000 0.000 0.311 3086 F C -1.104 174.686 175.800 -0.016 0.000 1.161 3086 F CA -2.331 55.658 58.000 -0.018 0.000 1.085 3086 F CB 0.434 39.427 39.000 -0.012 0.000 1.311 3086 F HN 0.349 nan 8.300 nan 0.000 0.524 3087 P HA -0.141 nan 4.420 nan 0.000 0.219 3087 P C 0.060 177.411 177.300 0.086 0.000 1.146 3087 P CA 1.374 64.525 63.100 0.085 0.000 0.808 3087 P CB -0.045 31.697 31.700 0.070 0.000 0.779 3088 D N -1.360 119.110 120.400 0.117 0.000 2.587 3088 D HA 0.306 4.946 4.640 0.000 0.000 0.233 3088 D C 0.848 177.190 176.300 0.071 0.000 1.213 3088 D CA -0.326 53.715 54.000 0.068 0.000 0.827 3088 D CB -0.516 40.304 40.800 0.034 0.000 1.006 3088 D HN 0.124 nan 8.370 nan 0.000 0.490 3089 G N -0.168 108.691 108.800 0.098 0.000 2.685 3089 G HA2 -0.150 3.810 3.960 0.000 0.000 0.387 3089 G HA3 -0.150 3.810 3.960 0.000 0.000 0.387 3089 G C -0.462 174.532 174.900 0.156 0.000 1.324 3089 G CA -0.523 44.630 45.100 0.088 0.000 0.878 3089 G HN 0.239 nan 8.290 nan 0.000 0.527 3090 S N 1.343 117.116 115.700 0.121 0.000 2.549 3090 S HA 0.502 4.972 4.470 0.000 0.000 0.283 3090 S C 0.284 174.972 174.600 0.146 0.000 1.320 3090 S CA 0.048 58.341 58.200 0.155 0.000 1.058 3090 S CB 0.759 64.008 63.200 0.083 0.000 0.882 3090 S HN 0.633 nan 8.310 nan 0.000 0.498 3091 K N 1.623 122.159 120.400 0.227 0.000 2.477 3091 K HA 0.423 4.743 4.320 0.000 0.000 0.255 3091 K C -1.162 175.500 176.600 0.103 0.000 0.952 3091 K CA -0.908 55.390 56.287 0.018 0.000 0.826 3091 K CB 2.011 34.257 32.500 -0.425 0.000 1.331 3091 K HN 0.423 nan 8.250 nan 0.000 0.437 3092 L N 1.584 122.818 121.223 0.019 0.000 2.292 3092 L HA 0.411 4.751 4.340 0.000 0.000 0.284 3092 L C -1.036 175.857 176.870 0.038 0.000 1.065 3092 L CA -0.375 54.494 54.840 0.048 0.000 0.806 3092 L CB 1.415 43.488 42.059 0.023 0.000 1.175 3092 L HN 0.328 nan 8.230 nan 0.000 0.431 3093 V N 4.216 124.182 119.914 0.086 0.000 2.495 3093 V HA 0.534 4.654 4.120 0.000 0.000 0.298 3093 V C -0.079 176.042 176.094 0.045 0.000 1.031 3093 V CA -0.460 61.892 62.300 0.086 0.000 0.871 3093 V CB 1.910 33.830 31.823 0.162 0.000 0.988 3093 V HN 0.876 nan 8.190 nan 0.000 0.432 3094 T N 4.305 118.870 114.554 0.019 0.000 2.779 3094 T HA 0.496 4.846 4.350 0.000 0.000 0.280 3094 T C -0.388 174.269 174.700 -0.073 0.000 0.987 3094 T CA -0.327 61.715 62.100 -0.097 0.000 0.966 3094 T CB 1.501 70.232 68.868 -0.228 0.000 0.933 3094 T HN 0.328 nan 8.240 nan 0.000 0.442 3095 V N 5.546 125.408 119.914 -0.088 0.000 2.333 3095 V HA 0.265 4.385 4.120 0.000 0.000 0.274 3095 V C 0.189 176.231 176.094 -0.085 0.000 1.028 3095 V CA -0.837 61.456 62.300 -0.012 0.000 0.851 3095 V CB 0.311 32.139 31.823 0.009 0.000 1.000 3095 V HN 0.832 nan 8.190 nan 0.000 0.456 3096 H N 5.123 124.198 119.070 0.009 0.000 2.580 3096 H HA 0.175 4.731 4.556 0.000 0.000 0.322 3096 H C 0.999 176.319 175.328 -0.013 0.000 1.082 3096 H CA -0.113 55.936 56.048 0.002 0.000 1.383 3096 H CB 0.715 30.481 29.762 0.006 0.000 1.450 3096 H HN 0.840 nan 8.280 nan 0.000 0.505 3097 N N 3.570 122.329 118.700 0.097 0.000 2.696 3097 N HA -0.135 4.605 4.740 0.000 0.000 0.271 3097 N C -1.574 173.934 175.510 -0.003 0.000 0.997 3097 N CA -0.504 52.570 53.050 0.041 0.000 0.801 3097 N CB 0.053 38.566 38.487 0.044 0.000 0.913 3097 N HN 0.500 nan 8.380 nan 0.000 0.557 3098 P HA -0.064 nan 4.420 nan 0.000 0.220 3098 P C 0.428 177.677 177.300 -0.084 0.000 1.148 3098 P CA 1.135 64.198 63.100 -0.061 0.000 0.803 3098 P CB 0.218 31.888 31.700 -0.050 0.000 0.782 3099 I N 0.928 121.468 120.570 -0.050 0.000 2.410 3099 I HA 0.266 4.436 4.170 0.000 0.000 0.286 3099 I C 0.078 176.178 176.117 -0.030 0.000 1.009 3099 I CA -1.215 60.058 61.300 -0.046 0.000 1.111 3099 I CB 1.411 39.394 38.000 -0.028 0.000 1.262 3099 I HN -0.205 nan 8.210 nan 0.000 0.443 3100 I N 0.000 120.549 120.570 -0.035 0.000 2.984 3100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3100 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 3100 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494