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 1ejr_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 -0.021 0.000 1.140 3001 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 3001 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 3002 E N 2.282 122.472 120.200 -0.017 0.000 2.252 3002 E HA -0.133 4.217 4.350 0.000 0.000 0.218 3002 E C -0.948 175.643 176.600 -0.016 0.000 1.253 3002 E CA 0.477 56.868 56.400 -0.014 0.000 0.705 3002 E CB -1.643 28.049 29.700 -0.012 0.000 1.172 3002 E HN 0.486 nan 8.360 nan 0.000 0.369 3003 L N 0.901 122.114 121.223 -0.018 0.000 2.462 3003 L HA 0.149 4.489 4.340 0.000 0.000 0.272 3003 L C 1.401 178.263 176.870 -0.013 0.000 1.166 3003 L CA 0.310 55.139 54.840 -0.019 0.000 0.880 3003 L CB 0.135 42.180 42.059 -0.023 0.000 1.142 3003 L HN 0.266 nan 8.230 nan 0.000 0.473 3004 T N 0.224 114.770 114.554 -0.013 0.000 2.816 3004 T HA 0.240 4.590 4.350 0.000 0.000 0.282 3004 T C -1.810 172.886 174.700 -0.006 0.000 0.993 3004 T CA -1.719 60.377 62.100 -0.008 0.000 0.994 3004 T CB 1.215 70.079 68.868 -0.007 0.000 1.025 3004 T HN 0.311 nan 8.240 nan 0.000 0.529 3005 P HA -0.145 nan 4.420 nan 0.000 0.215 3005 P C 1.772 179.072 177.300 0.000 0.000 1.153 3005 P CA 1.178 64.277 63.100 -0.000 0.000 0.853 3005 P CB -0.047 31.654 31.700 0.002 0.000 0.788 3006 R N 0.264 120.764 120.500 0.000 0.000 2.120 3006 R HA -0.102 4.238 4.340 0.000 0.000 0.234 3006 R C 1.778 178.076 176.300 -0.003 0.000 1.123 3006 R CA 1.482 57.583 56.100 0.002 0.000 0.975 3006 R CB -1.154 29.148 30.300 0.004 0.000 0.866 3006 R HN 0.212 nan 8.270 nan 0.000 0.446 3007 E N 1.153 121.347 120.200 -0.011 0.000 2.072 3007 E HA -0.098 4.252 4.350 0.000 0.000 0.191 3007 E C 1.915 178.503 176.600 -0.020 0.000 0.985 3007 E CA 1.191 57.578 56.400 -0.022 0.000 0.801 3007 E CB 0.090 29.773 29.700 -0.029 0.000 0.750 3007 E HN 0.386 nan 8.360 nan 0.000 0.452 3008 K N 0.582 120.975 120.400 -0.012 0.000 2.097 3008 K HA -0.152 4.168 4.320 0.000 0.000 0.205 3008 K C 1.791 178.394 176.600 0.005 0.000 1.050 3008 K CA 1.246 57.530 56.287 -0.006 0.000 0.938 3008 K CB -0.025 32.473 32.500 -0.003 0.000 0.718 3008 K HN 0.013 nan 8.250 nan 0.000 0.442 3009 D N 0.996 121.400 120.400 0.007 0.000 2.117 3009 D HA -0.124 4.516 4.640 0.000 0.000 0.197 3009 D C 1.646 177.959 176.300 0.022 0.000 0.987 3009 D CA 1.149 55.157 54.000 0.014 0.000 0.829 3009 D CB 0.234 41.041 40.800 0.012 0.000 0.961 3009 D HN -0.089 nan 8.370 nan 0.000 0.460 3010 K N 0.052 120.462 120.400 0.017 0.000 2.211 3010 K HA -0.031 4.289 4.320 0.000 0.000 0.203 3010 K C 2.222 178.856 176.600 0.056 0.000 1.050 3010 K CA 0.202 56.505 56.287 0.028 0.000 0.945 3010 K CB -0.345 32.158 32.500 0.005 0.000 0.732 3010 K HN 0.329 nan 8.250 nan 0.000 0.451 3011 L N 0.657 121.903 121.223 0.038 0.000 2.191 3011 L HA -0.120 4.220 4.340 0.000 0.000 0.212 3011 L C 2.394 179.342 176.870 0.131 0.000 1.103 3011 L CA 0.545 55.427 54.840 0.069 0.000 0.769 3011 L CB -0.280 41.791 42.059 0.021 0.000 0.908 3011 L HN 0.131 nan 8.230 nan 0.000 0.438 3012 L N -0.625 120.646 121.223 0.080 0.000 2.056 3012 L HA -0.224 4.116 4.340 0.000 0.000 0.207 3012 L C 2.450 179.360 176.870 0.066 0.000 1.078 3012 L CA 1.026 55.904 54.840 0.064 0.000 0.749 3012 L CB -0.023 42.059 42.059 0.038 0.000 0.901 3012 L HN 0.204 nan 8.230 nan 0.000 0.433 3013 L N -0.660 120.606 121.223 0.072 0.000 2.056 3013 L HA -0.220 4.120 4.340 0.000 0.000 0.207 3013 L C 2.239 179.158 176.870 0.082 0.000 1.078 3013 L CA 1.844 56.719 54.840 0.057 0.000 0.749 3013 L CB -0.876 41.215 42.059 0.054 0.000 0.901 3013 L HN 0.333 nan 8.230 nan 0.000 0.433 3014 F N 0.153 120.093 119.950 -0.015 0.000 2.095 3014 F HA -0.251 4.276 4.527 0.000 0.000 0.298 3014 F C 2.228 178.022 175.800 -0.011 0.000 1.104 3014 F CA 2.339 60.331 58.000 -0.014 0.000 1.232 3014 F CB -0.763 38.227 39.000 -0.017 0.000 0.987 3014 F HN 0.104 nan 8.300 nan 0.000 0.475 3015 T N 0.589 115.172 114.554 0.049 0.000 2.821 3015 T HA -0.118 4.232 4.350 0.000 0.000 0.267 3015 T C 2.206 176.838 174.700 -0.112 0.000 1.046 3015 T CA 1.234 63.298 62.100 -0.059 0.000 1.139 3015 T CB -0.803 68.102 68.868 0.062 0.000 0.871 3015 T HN 0.385 nan 8.240 nan 0.000 0.454 3016 A N 1.402 124.182 122.820 -0.067 0.000 1.933 3016 A HA 0.207 4.527 4.320 0.000 0.000 0.218 3016 A C 2.612 180.132 177.584 -0.107 0.000 1.175 3016 A CA 1.654 53.649 52.037 -0.069 0.000 0.628 3016 A CB -0.949 18.024 19.000 -0.045 0.000 0.814 3016 A HN 0.506 nan 8.150 nan 0.000 0.444 3017 A N -0.387 122.346 122.820 -0.145 0.000 1.969 3017 A HA 0.053 4.373 4.320 0.000 0.000 0.218 3017 A C 2.111 179.571 177.584 -0.207 0.000 1.169 3017 A CA 1.222 53.163 52.037 -0.161 0.000 0.635 3017 A CB -0.489 18.416 19.000 -0.158 0.000 0.810 3017 A HN 0.463 nan 8.150 nan 0.000 0.445 3018 L N -0.468 120.573 121.223 -0.303 0.000 2.083 3018 L HA -0.168 4.172 4.340 0.000 0.000 0.209 3018 L C 2.527 179.309 176.870 -0.147 0.000 1.083 3018 L CA 1.068 55.747 54.840 -0.268 0.000 0.752 3018 L CB -0.528 41.344 42.059 -0.311 0.000 0.899 3018 L HN 0.265 nan 8.230 nan 0.000 0.433 3019 V N 0.079 119.921 119.914 -0.119 0.000 2.261 3019 V HA -0.317 3.803 4.120 0.000 0.000 0.246 3019 V C 2.758 178.811 176.094 -0.068 0.000 1.047 3019 V CA 1.937 64.191 62.300 -0.076 0.000 1.015 3019 V CB -0.995 30.791 31.823 -0.060 0.000 0.642 3019 V HN 0.495 nan 8.190 nan 0.000 0.446 3020 A N -0.393 122.382 122.820 -0.076 0.000 1.902 3020 A HA -0.289 4.031 4.320 0.000 0.000 0.217 3020 A C 2.304 179.852 177.584 -0.059 0.000 1.181 3020 A CA 2.054 54.053 52.037 -0.064 0.000 0.623 3020 A CB -0.584 18.374 19.000 -0.070 0.000 0.818 3020 A HN 0.655 nan 8.150 nan 0.000 0.443 3021 E N -0.295 119.862 120.200 -0.072 0.000 2.085 3021 E HA -0.243 4.107 4.350 0.000 0.000 0.194 3021 E C 2.201 178.773 176.600 -0.047 0.000 0.994 3021 E CA 1.352 57.716 56.400 -0.060 0.000 0.801 3021 E CB -0.096 29.557 29.700 -0.078 0.000 0.743 3021 E HN 0.612 nan 8.360 nan 0.000 0.453 3022 R N -0.267 120.203 120.500 -0.051 0.000 2.115 3022 R HA 0.000 4.340 4.340 0.000 0.000 0.226 3022 R C 2.536 178.819 176.300 -0.030 0.000 1.100 3022 R CA 1.202 57.279 56.100 -0.037 0.000 0.980 3022 R CB -0.031 30.246 30.300 -0.038 0.000 0.875 3022 R HN 0.091 nan 8.270 nan 0.000 0.445 3023 R N 0.040 120.521 120.500 -0.032 0.000 2.090 3023 R HA -0.059 4.281 4.340 0.000 0.000 0.228 3023 R C 2.104 178.391 176.300 -0.023 0.000 1.110 3023 R CA 0.757 56.842 56.100 -0.025 0.000 0.973 3023 R CB -0.284 30.001 30.300 -0.025 0.000 0.869 3023 R HN 0.091 nan 8.270 nan 0.000 0.440 3024 L N 0.762 121.969 121.223 -0.027 0.000 2.093 3024 L HA -0.037 4.303 4.340 0.000 0.000 0.208 3024 L C 2.180 179.038 176.870 -0.020 0.000 1.085 3024 L CA 1.764 56.589 54.840 -0.024 0.000 0.755 3024 L CB -0.532 41.510 42.059 -0.030 0.000 0.904 3024 L HN 0.113 nan 8.230 nan 0.000 0.435 3025 A N -0.435 122.373 122.820 -0.020 0.000 1.972 3025 A HA -0.196 4.124 4.320 0.000 0.000 0.219 3025 A C 2.331 179.907 177.584 -0.013 0.000 1.169 3025 A CA 1.562 53.590 52.037 -0.015 0.000 0.635 3025 A CB -0.557 18.434 19.000 -0.016 0.000 0.810 3025 A HN 0.514 nan 8.150 nan 0.000 0.446 3026 R N -1.431 119.060 120.500 -0.013 0.000 2.280 3026 R HA 0.083 4.423 4.340 0.000 0.000 0.207 3026 R C 1.223 177.517 176.300 -0.009 0.000 1.043 3026 R CA 0.639 56.733 56.100 -0.011 0.000 1.006 3026 R CB -0.214 30.079 30.300 -0.011 0.000 0.885 3026 R HN 0.768 nan 8.270 nan 0.000 0.467 3027 G N 1.016 109.810 108.800 -0.011 0.000 2.130 3027 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 3027 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 3027 G C -0.012 174.883 174.900 -0.009 0.000 0.999 3027 G CA -0.376 44.719 45.100 -0.009 0.000 0.686 3027 G HN 0.125 nan 8.290 nan 0.000 0.515 3028 L N -0.136 121.081 121.223 -0.010 0.000 2.399 3028 L HA 0.465 4.805 4.340 0.000 0.000 0.266 3028 L C 0.948 177.813 176.870 -0.009 0.000 1.114 3028 L CA -0.631 54.204 54.840 -0.009 0.000 0.804 3028 L CB 0.924 42.978 42.059 -0.009 0.000 1.146 3028 L HN 0.003 nan 8.230 nan 0.000 0.451 3029 K N 2.884 123.281 120.400 -0.006 0.000 2.285 3029 K HA 0.373 4.693 4.320 0.000 0.000 0.286 3029 K C -0.684 175.914 176.600 -0.003 0.000 1.072 3029 K CA -0.334 55.950 56.287 -0.005 0.000 0.913 3029 K CB 0.702 33.202 32.500 -0.001 0.000 1.067 3029 K HN 0.396 nan 8.250 nan 0.000 0.479 3030 L N 3.483 124.702 121.223 -0.008 0.000 2.461 3030 L HA 0.010 4.350 4.340 0.000 0.000 0.272 3030 L C 0.878 177.752 176.870 0.006 0.000 1.197 3030 L CA -0.379 54.456 54.840 -0.009 0.000 0.836 3030 L CB -0.022 42.023 42.059 -0.023 0.000 1.105 3030 L HN 0.754 nan 8.230 nan 0.000 0.477 3031 N N 0.730 119.437 118.700 0.012 0.000 2.495 3031 N HA -0.011 4.729 4.740 0.000 0.000 0.294 3031 N C 0.666 176.214 175.510 0.064 0.000 1.276 3031 N CA -0.377 52.701 53.050 0.046 0.000 0.973 3031 N CB 0.020 38.537 38.487 0.051 0.000 1.143 3031 N HN 0.552 nan 8.380 nan 0.000 0.589 3032 Y N 0.479 120.774 120.300 -0.009 0.000 2.049 3032 Y HA 0.004 4.554 4.550 0.000 0.000 0.277 3032 Y C -0.905 174.990 175.900 -0.008 0.000 1.143 3032 Y CA 2.287 60.382 58.100 -0.008 0.000 1.115 3032 Y CB -1.435 37.021 38.460 -0.006 0.000 0.975 3032 Y HN 0.491 nan 8.280 nan 0.000 0.487 3033 P HA -0.159 nan 4.420 nan 0.000 0.218 3033 P C 0.885 178.056 177.300 -0.215 0.000 1.149 3033 P CA 2.088 64.996 63.100 -0.320 0.000 0.817 3033 P CB -0.057 31.586 31.700 -0.095 0.000 0.785 3034 E N 0.098 120.223 120.200 -0.125 0.000 2.077 3034 E HA -0.097 4.253 4.350 0.000 0.000 0.193 3034 E C 2.320 178.856 176.600 -0.106 0.000 0.989 3034 E CA 1.306 57.650 56.400 -0.093 0.000 0.800 3034 E CB -0.372 29.294 29.700 -0.056 0.000 0.746 3034 E HN 0.226 nan 8.360 nan 0.000 0.452 3035 S N 0.461 116.091 115.700 -0.116 0.000 2.356 3035 S HA -0.134 4.336 4.470 0.000 0.000 0.223 3035 S C 2.246 176.769 174.600 -0.128 0.000 1.032 3035 S CA 1.004 59.142 58.200 -0.102 0.000 1.005 3035 S CB -0.205 62.951 63.200 -0.073 0.000 0.867 3035 S HN 0.054 nan 8.310 nan 0.000 0.449 3036 V N 2.145 121.930 119.914 -0.215 0.000 2.332 3036 V HA -0.224 3.896 4.120 0.000 0.000 0.248 3036 V C 2.648 178.668 176.094 -0.123 0.000 1.055 3036 V CA 1.764 63.944 62.300 -0.200 0.000 1.038 3036 V CB -1.270 30.346 31.823 -0.345 0.000 0.651 3036 V HN 0.542 nan 8.190 nan 0.000 0.450 3037 A N -0.311 122.434 122.820 -0.126 0.000 1.877 3037 A HA -0.188 4.132 4.320 0.000 0.000 0.216 3037 A C 2.178 179.732 177.584 -0.050 0.000 1.186 3037 A CA 2.065 54.055 52.037 -0.078 0.000 0.620 3037 A CB -0.600 18.349 19.000 -0.085 0.000 0.822 3037 A HN 0.437 nan 8.150 nan 0.000 0.443 3038 L N 0.094 121.283 121.223 -0.057 0.000 1.989 3038 L HA -0.152 4.188 4.340 0.000 0.000 0.211 3038 L C 2.320 179.199 176.870 0.015 0.000 1.071 3038 L CA 1.943 56.764 54.840 -0.033 0.000 0.749 3038 L CB -0.368 41.661 42.059 -0.050 0.000 0.890 3038 L HN 0.462 nan 8.230 nan 0.000 0.431 3039 I N -1.504 119.062 120.570 -0.006 0.000 2.286 3039 I HA -0.277 3.893 4.170 0.000 0.000 0.248 3039 I C 2.394 178.579 176.117 0.113 0.000 1.115 3039 I CA 1.204 62.523 61.300 0.032 0.000 1.392 3039 I CB -0.479 37.509 38.000 -0.021 0.000 1.065 3039 I HN 0.203 nan 8.210 nan 0.000 0.418 3040 S N 0.887 116.620 115.700 0.055 0.000 2.356 3040 S HA -0.180 4.290 4.470 0.000 0.000 0.223 3040 S C 2.297 176.944 174.600 0.079 0.000 1.032 3040 S CA 1.461 59.696 58.200 0.057 0.000 1.005 3040 S CB -0.384 62.827 63.200 0.018 0.000 0.867 3040 S HN 0.551 nan 8.310 nan 0.000 0.449 3041 A N 0.926 123.793 122.820 0.078 0.000 1.933 3041 A HA -0.083 4.237 4.320 0.000 0.000 0.218 3041 A C 1.893 179.541 177.584 0.107 0.000 1.175 3041 A CA 1.476 53.567 52.037 0.090 0.000 0.628 3041 A CB -0.888 18.148 19.000 0.060 0.000 0.814 3041 A HN 0.514 nan 8.150 nan 0.000 0.444 3042 F N 0.835 120.784 119.950 -0.001 0.000 2.095 3042 F HA -0.211 4.316 4.527 0.000 0.000 0.298 3042 F C 1.918 177.718 175.800 -0.000 0.000 1.104 3042 F CA 1.979 59.980 58.000 0.002 0.000 1.232 3042 F CB -0.264 38.736 39.000 -0.000 0.000 0.987 3042 F HN 0.197 nan 8.300 nan 0.000 0.475 3043 I N -0.028 120.566 120.570 0.039 0.000 2.226 3043 I HA -0.358 3.812 4.170 0.000 0.000 0.245 3043 I C 2.494 178.514 176.117 -0.161 0.000 1.100 3043 I CA 1.552 62.812 61.300 -0.067 0.000 1.374 3043 I CB -0.498 37.555 38.000 0.087 0.000 1.057 3043 I HN 0.232 nan 8.210 nan 0.000 0.413 3044 M N -0.107 119.433 119.600 -0.101 0.000 2.108 3044 M HA -0.200 4.280 4.480 0.000 0.000 0.261 3044 M C 2.165 178.345 176.300 -0.201 0.000 1.066 3044 M CA 1.580 56.799 55.300 -0.136 0.000 1.107 3044 M CB -0.471 32.099 32.600 -0.049 0.000 1.356 3044 M HN 0.164 nan 8.290 nan 0.000 0.406 3045 E N 0.128 120.219 120.200 -0.181 0.000 2.150 3045 E HA -0.068 4.282 4.350 0.000 0.000 0.193 3045 E C 2.141 178.575 176.600 -0.276 0.000 0.985 3045 E CA 1.321 57.606 56.400 -0.191 0.000 0.814 3045 E CB -0.572 29.046 29.700 -0.138 0.000 0.752 3045 E HN 0.589 nan 8.360 nan 0.000 0.466 3046 G N 1.223 109.793 108.800 -0.383 0.000 2.422 3046 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 3046 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 3046 G C 1.735 176.441 174.900 -0.323 0.000 1.146 3046 G CA 1.132 46.016 45.100 -0.360 0.000 0.769 3046 G HN 0.389 nan 8.290 nan 0.000 0.547 3047 A N 0.714 123.236 122.820 -0.496 0.000 1.930 3047 A HA 0.027 4.347 4.320 0.000 0.000 0.217 3047 A C 2.328 179.589 177.584 -0.539 0.000 1.175 3047 A CA 2.025 53.497 52.037 -0.942 0.000 0.627 3047 A CB -0.362 17.756 19.000 -1.470 0.000 0.815 3047 A HN 0.303 nan 8.150 nan 0.000 0.443 3048 R N 0.567 120.856 120.500 -0.352 0.000 2.096 3048 R HA -0.112 4.228 4.340 0.000 0.000 0.235 3048 R C 1.098 177.303 176.300 -0.157 0.000 1.127 3048 R CA 1.935 57.904 56.100 -0.218 0.000 0.968 3048 R CB -0.655 29.544 30.300 -0.169 0.000 0.861 3048 R HN 0.454 nan 8.270 nan 0.000 0.440 3049 D N -1.172 119.133 120.400 -0.158 0.000 2.219 3049 D HA 0.047 4.687 4.640 0.000 0.000 0.205 3049 D C 0.926 177.185 176.300 -0.069 0.000 0.970 3049 D CA 1.628 55.567 54.000 -0.102 0.000 0.851 3049 D CB 0.043 40.781 40.800 -0.103 0.000 0.943 3049 D HN 0.498 nan 8.370 nan 0.000 0.488 3050 G N 0.315 109.068 108.800 -0.077 0.000 2.138 3050 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 3050 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 3050 G C 0.233 175.173 174.900 0.067 0.000 0.998 3050 G CA -0.360 44.743 45.100 0.005 0.000 0.668 3050 G HN 0.214 nan 8.290 nan 0.000 0.516 3051 K N 1.145 121.573 120.400 0.048 0.000 2.258 3051 K HA 0.455 4.775 4.320 0.000 0.000 0.264 3051 K C 1.219 177.968 176.600 0.249 0.000 1.007 3051 K CA 0.461 56.808 56.287 0.100 0.000 0.941 3051 K CB 0.868 33.397 32.500 0.049 0.000 0.966 3051 K HN 0.535 nan 8.250 nan 0.000 0.480 3052 S N -0.042 115.759 115.700 0.169 0.000 2.632 3052 S HA 0.069 4.539 4.470 0.000 0.000 0.267 3052 S C 1.423 176.092 174.600 0.115 0.000 1.276 3052 S CA -0.930 57.342 58.200 0.119 0.000 0.998 3052 S CB 1.201 64.426 63.200 0.041 0.000 0.953 3052 S HN 0.324 nan 8.310 nan 0.000 0.547 3053 V N 1.865 121.728 119.914 -0.086 0.000 2.343 3053 V HA -0.176 3.944 4.120 0.000 0.000 0.247 3053 V C 2.956 179.057 176.094 0.011 0.000 1.051 3053 V CA 2.395 64.638 62.300 -0.096 0.000 1.036 3053 V CB -1.735 29.932 31.823 -0.259 0.000 0.654 3053 V HN 1.025 nan 8.190 nan 0.000 0.451 3054 A N -0.436 122.385 122.820 0.002 0.000 1.902 3054 A HA -0.216 4.104 4.320 0.000 0.000 0.217 3054 A C 2.482 180.103 177.584 0.062 0.000 1.181 3054 A CA 2.333 54.388 52.037 0.030 0.000 0.623 3054 A CB -0.692 18.319 19.000 0.018 0.000 0.818 3054 A HN 0.527 nan 8.150 nan 0.000 0.443 3055 S N -0.080 115.664 115.700 0.074 0.000 2.356 3055 S HA -0.076 4.394 4.470 0.000 0.000 0.223 3055 S C 1.813 176.489 174.600 0.127 0.000 1.032 3055 S CA 1.453 59.710 58.200 0.095 0.000 1.005 3055 S CB -0.454 62.800 63.200 0.089 0.000 0.867 3055 S HN 0.502 nan 8.310 nan 0.000 0.449 3056 L N 0.778 122.084 121.223 0.139 0.000 2.141 3056 L HA -0.042 4.298 4.340 0.000 0.000 0.209 3056 L C 2.444 179.410 176.870 0.159 0.000 1.094 3056 L CA 0.952 55.894 54.840 0.169 0.000 0.763 3056 L CB -0.503 41.664 42.059 0.179 0.000 0.908 3056 L HN 0.334 nan 8.230 nan 0.000 0.437 3057 M N -0.668 119.001 119.600 0.114 0.000 2.267 3057 M HA -0.222 4.258 4.480 0.000 0.000 0.263 3057 M C 2.113 178.464 176.300 0.085 0.000 1.063 3057 M CA 1.527 56.879 55.300 0.085 0.000 1.090 3057 M CB -0.132 32.511 32.600 0.071 0.000 1.392 3057 M HN 0.166 nan 8.290 nan 0.000 0.422 3058 E N 0.608 120.873 120.200 0.108 0.000 2.079 3058 E HA -0.081 4.269 4.350 0.000 0.000 0.191 3058 E C 1.589 178.284 176.600 0.158 0.000 0.961 3058 E CA 1.171 57.641 56.400 0.116 0.000 0.823 3058 E CB -0.017 29.764 29.700 0.136 0.000 0.789 3058 E HN 0.407 nan 8.360 nan 0.000 0.459 3059 E N -0.144 120.189 120.200 0.222 0.000 2.160 3059 E HA -0.141 4.209 4.350 0.000 0.000 0.195 3059 E C 1.888 178.604 176.600 0.194 0.000 0.991 3059 E CA 0.942 57.520 56.400 0.295 0.000 0.810 3059 E CB -0.323 29.609 29.700 0.387 0.000 0.742 3059 E HN 0.442 nan 8.360 nan 0.000 0.466 3060 G N 0.889 109.803 108.800 0.191 0.000 2.498 3060 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 3060 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 3060 G C 1.360 176.203 174.900 -0.095 0.000 1.119 3060 G CA 0.156 45.303 45.100 0.079 0.000 0.766 3060 G HN 0.143 nan 8.290 nan 0.000 0.552 3061 R N -0.382 120.013 120.500 -0.175 0.000 2.310 3061 R HA 0.134 4.474 4.340 0.000 0.000 0.202 3061 R C 0.428 176.408 176.300 -0.533 0.000 0.933 3061 R CA 0.189 56.084 56.100 -0.342 0.000 1.054 3061 R CB 0.159 30.220 30.300 -0.398 0.000 0.985 3061 R HN 0.371 nan 8.270 nan 0.000 0.489 3062 H N -0.601 118.412 119.070 -0.096 0.000 2.510 3062 H HA 0.176 4.732 4.556 0.000 0.000 0.266 3062 H C 1.184 176.392 175.328 -0.200 0.000 1.146 3062 H CA -0.104 55.878 56.048 -0.111 0.000 0.993 3062 H CB 0.857 30.577 29.762 -0.070 0.000 1.727 3062 H HN -0.070 nan 8.280 nan 0.000 0.590 3063 V N 0.145 119.929 119.914 -0.217 0.000 2.500 3063 V HA 0.053 4.173 4.120 0.000 0.000 0.243 3063 V C 0.974 176.968 176.094 -0.166 0.000 1.039 3063 V CA 1.046 63.157 62.300 -0.315 0.000 1.053 3063 V CB 0.442 31.988 31.823 -0.461 0.000 0.695 3063 V HN 0.141 nan 8.190 nan 0.000 0.463 3064 L N 0.275 121.426 121.223 -0.120 0.000 2.401 3064 L HA 0.534 4.874 4.340 0.000 0.000 0.266 3064 L C -0.094 176.747 176.870 -0.049 0.000 0.991 3064 L CA -0.313 54.483 54.840 -0.074 0.000 0.818 3064 L CB 2.389 44.407 42.059 -0.068 0.000 1.321 3064 L HN 0.241 nan 8.230 nan 0.000 0.413 3065 T N -2.196 112.340 114.554 -0.029 0.000 2.948 3065 T HA 0.334 4.684 4.350 0.000 0.000 0.285 3065 T C 0.863 175.556 174.700 -0.011 0.000 1.019 3065 T CA -0.727 61.364 62.100 -0.014 0.000 1.013 3065 T CB 1.840 70.707 68.868 -0.001 0.000 1.117 3065 T HN 0.655 nan 8.240 nan 0.000 0.533 3066 R N 0.566 121.063 120.500 -0.005 0.000 2.159 3066 R HA -0.121 4.219 4.340 0.000 0.000 0.237 3066 R C 2.096 178.396 176.300 -0.001 0.000 1.131 3066 R CA 1.896 57.996 56.100 -0.001 0.000 0.982 3066 R CB -0.225 30.076 30.300 0.002 0.000 0.868 3066 R HN 0.899 nan 8.270 nan 0.000 0.453 3067 E N -0.270 119.929 120.200 -0.002 0.000 2.482 3067 E HA -0.167 4.183 4.350 0.000 0.000 0.196 3067 E C 0.811 177.408 176.600 -0.005 0.000 1.047 3067 E CA 0.631 57.030 56.400 -0.002 0.000 0.869 3067 E CB 0.172 29.872 29.700 -0.001 0.000 0.836 3067 E HN 0.533 nan 8.360 nan 0.000 0.520 3068 Q N 0.962 120.757 119.800 -0.008 0.000 2.282 3068 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 3068 Q C 0.471 176.465 176.000 -0.010 0.000 0.878 3068 Q CA 0.026 55.823 55.803 -0.011 0.000 0.944 3068 Q CB 1.506 30.233 28.738 -0.019 0.000 1.100 3068 Q HN 0.252 nan 8.270 nan 0.000 0.509 3069 V N -3.421 116.491 119.914 -0.004 0.000 3.074 3069 V HA 0.528 4.648 4.120 0.000 0.000 0.314 3069 V C -0.150 175.949 176.094 0.008 0.000 1.117 3069 V CA -1.360 60.941 62.300 0.002 0.000 1.014 3069 V CB 1.772 33.599 31.823 0.006 0.000 1.057 3069 V HN 0.019 nan 8.190 nan 0.000 0.438 3070 M N 1.609 121.218 119.600 0.015 0.000 2.232 3070 M HA 0.272 4.752 4.480 0.000 0.000 0.321 3070 M C 0.491 176.801 176.300 0.017 0.000 1.101 3070 M CA 0.285 55.595 55.300 0.016 0.000 1.181 3070 M CB 0.210 32.823 32.600 0.022 0.000 1.432 3070 M HN 0.950 nan 8.290 nan 0.000 0.457 3071 E N 0.345 120.552 120.200 0.012 0.000 2.414 3071 E HA 0.138 4.488 4.350 0.000 0.000 0.263 3071 E C 0.945 177.551 176.600 0.010 0.000 1.000 3071 E CA 0.945 57.351 56.400 0.009 0.000 0.914 3071 E CB 0.286 29.989 29.700 0.005 0.000 0.948 3071 E HN 0.786 nan 8.360 nan 0.000 0.444 3072 G N 2.637 111.442 108.800 0.009 0.000 2.284 3072 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 3072 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 3072 G C 0.953 175.863 174.900 0.017 0.000 1.012 3072 G CA 0.253 45.357 45.100 0.006 0.000 0.618 3072 G HN 0.495 nan 8.290 nan 0.000 0.521 3073 V N 2.132 122.068 119.914 0.036 0.000 2.287 3073 V HA -0.132 3.988 4.120 0.000 0.000 0.248 3073 V C 0.776 176.914 176.094 0.073 0.000 1.053 3073 V CA 2.899 65.243 62.300 0.074 0.000 1.027 3073 V CB -1.149 30.722 31.823 0.081 0.000 0.646 3073 V HN 0.417 nan 8.190 nan 0.000 0.447 3074 P HA -0.140 nan 4.420 nan 0.000 0.216 3074 P C 1.416 178.738 177.300 0.037 0.000 1.150 3074 P CA 1.275 64.396 63.100 0.034 0.000 0.837 3074 P CB 0.004 31.715 31.700 0.018 0.000 0.786 3075 E N -1.508 118.708 120.200 0.026 0.000 2.274 3075 E HA -0.031 4.320 4.350 0.000 0.000 0.194 3075 E C 1.782 178.391 176.600 0.015 0.000 0.996 3075 E CA 0.955 57.365 56.400 0.017 0.000 0.840 3075 E CB -0.741 28.961 29.700 0.004 0.000 0.772 3075 E HN 0.290 nan 8.360 nan 0.000 0.491 3076 M N -0.293 119.319 119.600 0.021 0.000 2.558 3076 M HA 0.105 4.585 4.480 0.000 0.000 0.255 3076 M C 0.055 176.409 176.300 0.091 0.000 1.113 3076 M CA 0.685 55.979 55.300 -0.010 0.000 1.097 3076 M CB 0.459 33.004 32.600 -0.090 0.000 1.426 3076 M HN -0.058 nan 8.290 nan 0.000 0.488 3077 I N 1.514 122.159 120.570 0.125 0.000 2.697 3077 I HA 0.160 4.330 4.170 0.000 0.000 0.279 3077 I C -1.607 174.556 176.117 0.076 0.000 1.171 3077 I CA -1.384 59.999 61.300 0.139 0.000 1.135 3077 I CB 0.707 38.786 38.000 0.132 0.000 1.445 3077 I HN -0.079 nan 8.210 nan 0.000 0.541 3078 P HA -0.091 nan 4.420 nan 0.000 0.222 3078 P C -0.432 176.909 177.300 0.069 0.000 1.147 3078 P CA 1.322 64.460 63.100 0.063 0.000 0.790 3078 P CB -0.030 31.707 31.700 0.062 0.000 0.780 3079 D N -2.396 118.029 120.400 0.043 0.000 2.742 3079 D HA 0.462 5.102 4.640 0.000 0.000 0.262 3079 D C -1.247 175.040 176.300 -0.022 0.000 1.240 3079 D CA -0.759 53.231 54.000 -0.016 0.000 0.752 3079 D CB 0.243 41.001 40.800 -0.070 0.000 1.290 3079 D HN -0.164 nan 8.370 nan 0.000 0.420 3080 I N 0.014 120.549 120.570 -0.059 0.000 2.582 3080 I HA 0.373 4.543 4.170 0.000 0.000 0.292 3080 I C -1.000 175.089 176.117 -0.047 0.000 1.066 3080 I CA -0.631 60.648 61.300 -0.035 0.000 1.053 3080 I CB 2.038 40.023 38.000 -0.025 0.000 1.241 3080 I HN 0.317 nan 8.210 nan 0.000 0.421 3081 Q N 4.644 124.431 119.800 -0.022 0.000 2.372 3081 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 3081 Q C -1.520 174.487 176.000 0.012 0.000 1.078 3081 Q CA -0.745 55.050 55.803 -0.013 0.000 0.806 3081 Q CB 3.732 32.462 28.738 -0.014 0.000 1.332 3081 Q HN 0.426 nan 8.270 nan 0.000 0.435 3082 V N 1.167 121.099 119.914 0.030 0.000 3.077 3082 V HA 0.388 4.508 4.120 0.000 0.000 0.299 3082 V C -1.792 174.343 176.094 0.069 0.000 1.276 3082 V CA -0.412 61.913 62.300 0.041 0.000 0.993 3082 V CB 2.510 34.356 31.823 0.039 0.000 1.076 3082 V HN 0.812 nan 8.190 nan 0.000 0.434 3083 E N 3.108 123.348 120.200 0.066 0.000 2.227 3083 E HA 0.861 5.211 4.350 0.000 0.000 0.268 3083 E C -0.651 175.997 176.600 0.080 0.000 0.907 3083 E CA -0.578 55.882 56.400 0.100 0.000 0.786 3083 E CB 2.382 32.127 29.700 0.075 0.000 1.191 3083 E HN 1.071 nan 8.360 nan 0.000 0.411 3084 A N 1.086 123.977 122.820 0.118 0.000 2.602 3084 A HA 0.521 4.841 4.320 0.000 0.000 0.290 3084 A C -0.894 176.716 177.584 0.043 0.000 1.114 3084 A CA -0.740 51.293 52.037 -0.007 0.000 0.683 3084 A CB 1.734 20.628 19.000 -0.177 0.000 1.281 3084 A HN 0.421 nan 8.150 nan 0.000 0.416 3085 T N 1.984 116.512 114.554 -0.043 0.000 2.739 3085 T HA 0.470 4.820 4.350 0.000 0.000 0.298 3085 T C -0.395 174.277 174.700 -0.045 0.000 0.929 3085 T CA 0.648 62.758 62.100 0.017 0.000 1.014 3085 T CB -0.977 67.885 68.868 -0.010 0.000 0.914 3085 T HN 0.312 nan 8.240 nan 0.000 0.509 3086 F N 3.362 123.300 119.950 -0.020 0.000 2.368 3086 F HA 0.298 4.825 4.527 0.000 0.000 0.308 3086 F C -1.026 174.763 175.800 -0.018 0.000 1.198 3086 F CA -2.337 55.650 58.000 -0.021 0.000 1.130 3086 F CB 0.335 39.325 39.000 -0.017 0.000 1.300 3086 F HN 0.350 nan 8.300 nan 0.000 0.537 3087 P HA -0.155 nan 4.420 nan 0.000 0.219 3087 P C 0.064 177.414 177.300 0.085 0.000 1.146 3087 P CA 1.429 64.582 63.100 0.090 0.000 0.808 3087 P CB -0.023 31.722 31.700 0.075 0.000 0.779 3088 D N -1.458 119.009 120.400 0.112 0.000 2.587 3088 D HA 0.290 4.930 4.640 0.000 0.000 0.233 3088 D C 0.881 177.220 176.300 0.065 0.000 1.213 3088 D CA -0.250 53.788 54.000 0.062 0.000 0.827 3088 D CB -0.528 40.288 40.800 0.027 0.000 1.006 3088 D HN 0.120 nan 8.370 nan 0.000 0.490 3089 G N 0.060 108.917 108.800 0.095 0.000 2.685 3089 G HA2 -0.174 3.786 3.960 0.000 0.000 0.387 3089 G HA3 -0.174 3.786 3.960 0.000 0.000 0.387 3089 G C -0.437 174.550 174.900 0.145 0.000 1.324 3089 G CA -0.492 44.660 45.100 0.087 0.000 0.878 3089 G HN 0.256 nan 8.290 nan 0.000 0.527 3090 S N 1.410 117.175 115.700 0.109 0.000 2.533 3090 S HA 0.519 4.989 4.470 0.000 0.000 0.282 3090 S C 0.268 174.933 174.600 0.108 0.000 1.304 3090 S CA 0.007 58.289 58.200 0.138 0.000 1.063 3090 S CB 0.906 64.153 63.200 0.078 0.000 0.881 3090 S HN 0.641 nan 8.310 nan 0.000 0.493 3091 K N 1.586 122.087 120.400 0.169 0.000 2.477 3091 K HA 0.450 4.770 4.320 0.000 0.000 0.255 3091 K C -1.143 175.503 176.600 0.077 0.000 0.952 3091 K CA -0.878 55.397 56.287 -0.019 0.000 0.826 3091 K CB 2.031 34.258 32.500 -0.455 0.000 1.331 3091 K HN 0.444 nan 8.250 nan 0.000 0.437 3092 L N 1.464 122.691 121.223 0.007 0.000 2.289 3092 L HA 0.428 4.768 4.340 0.000 0.000 0.285 3092 L C -1.100 175.785 176.870 0.026 0.000 1.049 3092 L CA -0.442 54.420 54.840 0.037 0.000 0.804 3092 L CB 1.465 43.532 42.059 0.014 0.000 1.195 3092 L HN 0.309 nan 8.230 nan 0.000 0.428 3093 V N 4.220 124.175 119.914 0.069 0.000 2.384 3093 V HA 0.518 4.638 4.120 0.000 0.000 0.287 3093 V C -0.086 176.014 176.094 0.011 0.000 1.020 3093 V CA -0.421 61.916 62.300 0.061 0.000 0.850 3093 V CB 1.596 33.504 31.823 0.142 0.000 0.987 3093 V HN 0.872 nan 8.190 nan 0.000 0.436 3094 T N 4.544 119.076 114.554 -0.038 0.000 2.786 3094 T HA 0.524 4.874 4.350 0.000 0.000 0.283 3094 T C -0.352 174.221 174.700 -0.212 0.000 0.992 3094 T CA -0.382 61.631 62.100 -0.145 0.000 0.954 3094 T CB 1.492 70.245 68.868 -0.192 0.000 0.934 3094 T HN 0.323 nan 8.240 nan 0.000 0.440 3095 V N 5.359 125.149 119.914 -0.206 0.000 2.328 3095 V HA 0.300 4.420 4.120 0.000 0.000 0.278 3095 V C 0.064 176.027 176.094 -0.218 0.000 1.021 3095 V CA -0.947 61.266 62.300 -0.145 0.000 0.838 3095 V CB 0.501 32.297 31.823 -0.045 0.000 0.999 3095 V HN 0.836 nan 8.190 nan 0.000 0.447 3096 H N 4.800 123.871 119.070 0.002 0.000 2.525 3096 H HA 0.269 4.825 4.556 0.000 0.000 0.339 3096 H C 0.487 175.806 175.328 -0.015 0.000 1.109 3096 H CA -0.314 55.733 56.048 -0.001 0.000 1.352 3096 H CB 0.815 30.577 29.762 -0.000 0.000 1.461 3096 H HN 0.661 nan 8.280 nan 0.000 0.533 3097 N N 2.482 121.243 118.700 0.102 0.000 2.678 3097 N HA -0.146 4.594 4.740 0.000 0.000 0.268 3097 N C -1.687 173.822 175.510 -0.003 0.000 1.010 3097 N CA 0.224 53.300 53.050 0.043 0.000 0.784 3097 N CB -0.535 37.976 38.487 0.040 0.000 0.905 3097 N HN 0.590 nan 8.380 nan 0.000 0.552 3098 P HA -0.090 nan 4.420 nan 0.000 0.220 3098 P C 0.581 177.837 177.300 -0.074 0.000 1.148 3098 P CA 1.087 64.151 63.100 -0.060 0.000 0.803 3098 P CB 0.446 32.117 31.700 -0.049 0.000 0.782 3099 I N 1.165 121.711 120.570 -0.041 0.000 2.382 3099 I HA 0.325 4.495 4.170 0.000 0.000 0.286 3099 I C 0.591 176.695 176.117 -0.022 0.000 1.002 3099 I CA -1.079 60.200 61.300 -0.035 0.000 1.135 3099 I CB 1.342 39.332 38.000 -0.017 0.000 1.288 3099 I HN -0.192 nan 8.210 nan 0.000 0.448 3100 I N 0.000 120.555 120.570 -0.025 0.000 2.984 3100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3100 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 3100 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494