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 1ejv_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 0.000 176.288 176.300 -0.020 0.000 1.140 3001 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 3001 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 3002 E N 2.228 122.419 120.200 -0.016 0.000 2.271 3002 E HA -0.126 4.224 4.350 0.000 0.000 0.223 3002 E C -0.962 175.629 176.600 -0.015 0.000 1.223 3002 E CA 0.440 56.832 56.400 -0.013 0.000 0.704 3002 E CB -1.656 28.037 29.700 -0.012 0.000 1.194 3002 E HN 0.478 nan 8.360 nan 0.000 0.375 3003 L N 0.792 122.005 121.223 -0.017 0.000 2.455 3003 L HA 0.155 4.495 4.340 0.000 0.000 0.272 3003 L C 1.412 178.275 176.870 -0.012 0.000 1.174 3003 L CA 0.421 55.251 54.840 -0.018 0.000 0.869 3003 L CB 0.189 42.235 42.059 -0.021 0.000 1.130 3003 L HN 0.266 nan 8.230 nan 0.000 0.474 3004 T N 0.012 114.559 114.554 -0.012 0.000 2.847 3004 T HA 0.266 4.616 4.350 0.000 0.000 0.279 3004 T C -1.839 172.858 174.700 -0.005 0.000 0.984 3004 T CA -1.777 60.319 62.100 -0.007 0.000 0.988 3004 T CB 1.333 70.197 68.868 -0.006 0.000 1.040 3004 T HN 0.308 nan 8.240 nan 0.000 0.528 3005 P HA -0.164 nan 4.420 nan 0.000 0.215 3005 P C 1.797 179.098 177.300 0.002 0.000 1.157 3005 P CA 1.261 64.362 63.100 0.001 0.000 0.874 3005 P CB -0.057 31.645 31.700 0.003 0.000 0.790 3006 R N 0.308 120.809 120.500 0.002 0.000 2.120 3006 R HA -0.129 4.211 4.340 0.000 0.000 0.234 3006 R C 1.769 178.068 176.300 -0.002 0.000 1.123 3006 R CA 1.569 57.671 56.100 0.003 0.000 0.975 3006 R CB -1.181 29.122 30.300 0.004 0.000 0.866 3006 R HN 0.233 nan 8.270 nan 0.000 0.446 3007 E N 1.149 121.344 120.200 -0.009 0.000 2.072 3007 E HA -0.092 4.258 4.350 0.000 0.000 0.191 3007 E C 1.936 178.525 176.600 -0.017 0.000 0.985 3007 E CA 1.150 57.538 56.400 -0.020 0.000 0.801 3007 E CB 0.074 29.758 29.700 -0.027 0.000 0.750 3007 E HN 0.391 nan 8.360 nan 0.000 0.452 3008 K N 0.639 121.033 120.400 -0.009 0.000 2.148 3008 K HA -0.157 4.163 4.320 0.000 0.000 0.204 3008 K C 1.779 178.385 176.600 0.008 0.000 1.050 3008 K CA 1.267 57.552 56.287 -0.003 0.000 0.942 3008 K CB -0.034 32.466 32.500 -0.001 0.000 0.724 3008 K HN 0.022 nan 8.250 nan 0.000 0.446 3009 D N 1.021 121.427 120.400 0.009 0.000 2.117 3009 D HA -0.126 4.514 4.640 0.000 0.000 0.198 3009 D C 1.667 177.982 176.300 0.025 0.000 0.982 3009 D CA 1.177 55.187 54.000 0.017 0.000 0.828 3009 D CB 0.248 41.057 40.800 0.014 0.000 0.967 3009 D HN -0.090 nan 8.370 nan 0.000 0.464 3010 K N 0.085 120.497 120.400 0.020 0.000 2.211 3010 K HA -0.032 4.288 4.320 0.000 0.000 0.203 3010 K C 2.266 178.904 176.600 0.063 0.000 1.050 3010 K CA 0.213 56.520 56.287 0.032 0.000 0.945 3010 K CB -0.419 32.088 32.500 0.011 0.000 0.732 3010 K HN 0.327 nan 8.250 nan 0.000 0.451 3011 L N 0.792 122.041 121.223 0.044 0.000 2.187 3011 L HA -0.160 4.180 4.340 0.000 0.000 0.213 3011 L C 2.425 179.376 176.870 0.135 0.000 1.100 3011 L CA 0.666 55.553 54.840 0.078 0.000 0.765 3011 L CB -0.334 41.743 42.059 0.031 0.000 0.904 3011 L HN 0.145 nan 8.230 nan 0.000 0.437 3012 L N -0.684 120.589 121.223 0.083 0.000 2.027 3012 L HA -0.232 4.108 4.340 0.000 0.000 0.206 3012 L C 2.480 179.391 176.870 0.069 0.000 1.074 3012 L CA 1.064 55.944 54.840 0.066 0.000 0.745 3012 L CB -0.061 42.022 42.059 0.040 0.000 0.898 3012 L HN 0.190 nan 8.230 nan 0.000 0.433 3013 L N -0.560 120.707 121.223 0.073 0.000 2.017 3013 L HA -0.249 4.091 4.340 0.000 0.000 0.208 3013 L C 2.266 179.185 176.870 0.081 0.000 1.073 3013 L CA 1.920 56.795 54.840 0.059 0.000 0.745 3013 L CB -0.917 41.176 42.059 0.057 0.000 0.894 3013 L HN 0.341 nan 8.230 nan 0.000 0.432 3014 F N 0.116 120.058 119.950 -0.013 0.000 2.095 3014 F HA -0.267 4.260 4.527 0.000 0.000 0.298 3014 F C 2.264 178.059 175.800 -0.009 0.000 1.104 3014 F CA 2.391 60.384 58.000 -0.012 0.000 1.232 3014 F CB -0.795 38.196 39.000 -0.015 0.000 0.987 3014 F HN 0.120 nan 8.300 nan 0.000 0.475 3015 T N 0.619 115.194 114.554 0.034 0.000 2.821 3015 T HA -0.119 4.231 4.350 0.000 0.000 0.267 3015 T C 2.220 176.850 174.700 -0.116 0.000 1.046 3015 T CA 1.232 63.288 62.100 -0.074 0.000 1.139 3015 T CB -0.863 68.035 68.868 0.051 0.000 0.871 3015 T HN 0.385 nan 8.240 nan 0.000 0.454 3016 A N 1.482 124.263 122.820 -0.065 0.000 1.933 3016 A HA 0.154 4.475 4.320 0.000 0.000 0.218 3016 A C 2.622 180.144 177.584 -0.103 0.000 1.175 3016 A CA 1.744 53.742 52.037 -0.064 0.000 0.628 3016 A CB -0.992 17.985 19.000 -0.038 0.000 0.814 3016 A HN 0.518 nan 8.150 nan 0.000 0.444 3017 A N -0.405 122.328 122.820 -0.144 0.000 1.929 3017 A HA 0.055 4.375 4.320 0.000 0.000 0.216 3017 A C 2.112 179.573 177.584 -0.205 0.000 1.176 3017 A CA 1.232 53.173 52.037 -0.161 0.000 0.628 3017 A CB -0.504 18.400 19.000 -0.159 0.000 0.816 3017 A HN 0.463 nan 8.150 nan 0.000 0.444 3018 L N -0.390 120.652 121.223 -0.302 0.000 2.083 3018 L HA -0.180 4.160 4.340 0.000 0.000 0.209 3018 L C 2.520 179.304 176.870 -0.144 0.000 1.083 3018 L CA 1.087 55.769 54.840 -0.263 0.000 0.752 3018 L CB -0.559 41.317 42.059 -0.304 0.000 0.899 3018 L HN 0.265 nan 8.230 nan 0.000 0.433 3019 V N 0.048 119.891 119.914 -0.117 0.000 2.261 3019 V HA -0.321 3.799 4.120 0.000 0.000 0.246 3019 V C 2.756 178.810 176.094 -0.066 0.000 1.047 3019 V CA 1.953 64.208 62.300 -0.074 0.000 1.015 3019 V CB -1.017 30.771 31.823 -0.058 0.000 0.642 3019 V HN 0.497 nan 8.190 nan 0.000 0.446 3020 A N -0.252 122.524 122.820 -0.073 0.000 1.877 3020 A HA -0.290 4.030 4.320 0.000 0.000 0.216 3020 A C 2.300 179.849 177.584 -0.058 0.000 1.186 3020 A CA 2.050 54.050 52.037 -0.062 0.000 0.620 3020 A CB -0.627 18.333 19.000 -0.067 0.000 0.822 3020 A HN 0.660 nan 8.150 nan 0.000 0.443 3021 E N -0.227 119.930 120.200 -0.071 0.000 2.070 3021 E HA -0.278 4.072 4.350 0.000 0.000 0.197 3021 E C 2.198 178.770 176.600 -0.048 0.000 1.004 3021 E CA 1.608 57.972 56.400 -0.060 0.000 0.805 3021 E CB -0.133 29.520 29.700 -0.077 0.000 0.744 3021 E HN 0.612 nan 8.360 nan 0.000 0.451 3022 R N -0.274 120.195 120.500 -0.051 0.000 2.092 3022 R HA -0.019 4.321 4.340 0.000 0.000 0.231 3022 R C 2.598 178.880 176.300 -0.029 0.000 1.119 3022 R CA 1.438 57.516 56.100 -0.037 0.000 0.970 3022 R CB -0.088 30.189 30.300 -0.038 0.000 0.864 3022 R HN 0.127 nan 8.270 nan 0.000 0.440 3023 R N 0.075 120.556 120.500 -0.031 0.000 2.115 3023 R HA -0.067 4.273 4.340 0.000 0.000 0.226 3023 R C 2.119 178.406 176.300 -0.023 0.000 1.100 3023 R CA 0.739 56.824 56.100 -0.025 0.000 0.980 3023 R CB -0.294 29.991 30.300 -0.024 0.000 0.875 3023 R HN 0.100 nan 8.270 nan 0.000 0.445 3024 L N 0.798 122.004 121.223 -0.028 0.000 2.093 3024 L HA -0.043 4.297 4.340 0.000 0.000 0.208 3024 L C 2.206 179.063 176.870 -0.021 0.000 1.085 3024 L CA 1.768 56.593 54.840 -0.026 0.000 0.755 3024 L CB -0.541 41.498 42.059 -0.032 0.000 0.904 3024 L HN 0.108 nan 8.230 nan 0.000 0.435 3025 A N -0.496 122.311 122.820 -0.021 0.000 1.972 3025 A HA -0.195 4.125 4.320 0.000 0.000 0.219 3025 A C 2.345 179.921 177.584 -0.014 0.000 1.169 3025 A CA 1.531 53.559 52.037 -0.016 0.000 0.635 3025 A CB -0.555 18.435 19.000 -0.016 0.000 0.810 3025 A HN 0.502 nan 8.150 nan 0.000 0.446 3026 R N -1.449 119.042 120.500 -0.014 0.000 2.235 3026 R HA 0.052 4.392 4.340 0.000 0.000 0.213 3026 R C 1.224 177.518 176.300 -0.010 0.000 1.059 3026 R CA 0.684 56.777 56.100 -0.011 0.000 0.997 3026 R CB -0.237 30.056 30.300 -0.011 0.000 0.884 3026 R HN 0.785 nan 8.270 nan 0.000 0.462 3027 G N 0.860 109.654 108.800 -0.011 0.000 2.131 3027 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 3027 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 3027 G C -0.049 174.846 174.900 -0.009 0.000 1.000 3027 G CA -0.403 44.691 45.100 -0.010 0.000 0.680 3027 G HN 0.109 nan 8.290 nan 0.000 0.514 3028 L N -0.308 120.909 121.223 -0.011 0.000 2.399 3028 L HA 0.523 4.863 4.340 0.000 0.000 0.265 3028 L C 0.880 177.744 176.870 -0.009 0.000 1.089 3028 L CA -0.790 54.045 54.840 -0.009 0.000 0.802 3028 L CB 0.996 43.049 42.059 -0.009 0.000 1.180 3028 L HN -0.011 nan 8.230 nan 0.000 0.454 3029 K N 2.454 122.851 120.400 -0.006 0.000 2.276 3029 K HA 0.406 4.726 4.320 0.000 0.000 0.285 3029 K C -0.700 175.898 176.600 -0.004 0.000 1.062 3029 K CA -0.362 55.922 56.287 -0.005 0.000 0.918 3029 K CB 0.823 33.323 32.500 -0.001 0.000 1.055 3029 K HN 0.384 nan 8.250 nan 0.000 0.477 3030 L N 3.184 124.402 121.223 -0.009 0.000 2.467 3030 L HA 0.025 4.365 4.340 0.000 0.000 0.270 3030 L C 0.879 177.752 176.870 0.005 0.000 1.205 3030 L CA -0.374 54.460 54.840 -0.010 0.000 0.828 3030 L CB -0.018 42.026 42.059 -0.024 0.000 1.101 3030 L HN 0.760 nan 8.230 nan 0.000 0.479 3031 N N 0.264 118.971 118.700 0.012 0.000 2.593 3031 N HA 0.006 4.746 4.740 0.000 0.000 0.304 3031 N C 0.645 176.195 175.510 0.067 0.000 1.296 3031 N CA -0.398 52.681 53.050 0.048 0.000 0.950 3031 N CB -0.026 38.493 38.487 0.054 0.000 1.127 3031 N HN 0.560 nan 8.380 nan 0.000 0.587 3032 Y N 0.458 120.753 120.300 -0.008 0.000 2.070 3032 Y HA 0.017 4.567 4.550 0.000 0.000 0.280 3032 Y C -0.885 175.010 175.900 -0.007 0.000 1.148 3032 Y CA 2.346 60.442 58.100 -0.007 0.000 1.125 3032 Y CB -1.327 37.130 38.460 -0.005 0.000 0.975 3032 Y HN 0.479 nan 8.280 nan 0.000 0.492 3033 P HA -0.159 nan 4.420 nan 0.000 0.217 3033 P C 0.912 178.105 177.300 -0.179 0.000 1.150 3033 P CA 2.054 65.019 63.100 -0.225 0.000 0.832 3033 P CB -0.059 31.627 31.700 -0.023 0.000 0.787 3034 E N 0.179 120.318 120.200 -0.102 0.000 2.058 3034 E HA -0.117 4.233 4.350 0.000 0.000 0.194 3034 E C 2.329 178.867 176.600 -0.104 0.000 0.997 3034 E CA 1.477 57.827 56.400 -0.083 0.000 0.801 3034 E CB -0.396 29.275 29.700 -0.049 0.000 0.746 3034 E HN 0.231 nan 8.360 nan 0.000 0.450 3035 S N 0.444 116.072 115.700 -0.120 0.000 2.348 3035 S HA -0.142 4.328 4.470 0.000 0.000 0.221 3035 S C 2.252 176.766 174.600 -0.142 0.000 1.033 3035 S CA 1.081 59.212 58.200 -0.115 0.000 1.010 3035 S CB -0.260 62.883 63.200 -0.096 0.000 0.891 3035 S HN 0.058 nan 8.310 nan 0.000 0.442 3036 V N 2.155 121.928 119.914 -0.235 0.000 2.332 3036 V HA -0.242 3.878 4.120 0.000 0.000 0.248 3036 V C 2.620 178.637 176.094 -0.129 0.000 1.055 3036 V CA 1.765 63.934 62.300 -0.219 0.000 1.038 3036 V CB -1.284 30.316 31.823 -0.373 0.000 0.651 3036 V HN 0.544 nan 8.190 nan 0.000 0.450 3037 A N -0.248 122.498 122.820 -0.124 0.000 1.858 3037 A HA -0.185 4.135 4.320 0.000 0.000 0.216 3037 A C 2.170 179.725 177.584 -0.048 0.000 1.190 3037 A CA 2.055 54.047 52.037 -0.076 0.000 0.617 3037 A CB -0.640 18.312 19.000 -0.079 0.000 0.827 3037 A HN 0.427 nan 8.150 nan 0.000 0.443 3038 L N 0.245 121.434 121.223 -0.057 0.000 1.990 3038 L HA -0.182 4.158 4.340 0.000 0.000 0.213 3038 L C 2.334 179.213 176.870 0.016 0.000 1.072 3038 L CA 2.062 56.883 54.840 -0.033 0.000 0.755 3038 L CB -0.457 41.571 42.059 -0.052 0.000 0.889 3038 L HN 0.475 nan 8.230 nan 0.000 0.432 3039 I N -1.423 119.144 120.570 -0.006 0.000 2.226 3039 I HA -0.293 3.877 4.170 0.000 0.000 0.245 3039 I C 2.383 178.571 176.117 0.119 0.000 1.100 3039 I CA 1.293 62.615 61.300 0.037 0.000 1.374 3039 I CB -0.530 37.459 38.000 -0.018 0.000 1.057 3039 I HN 0.224 nan 8.210 nan 0.000 0.413 3040 S N 0.913 116.647 115.700 0.056 0.000 2.356 3040 S HA -0.168 4.302 4.470 0.000 0.000 0.223 3040 S C 2.301 176.948 174.600 0.078 0.000 1.032 3040 S CA 1.413 59.648 58.200 0.057 0.000 1.005 3040 S CB -0.386 62.825 63.200 0.019 0.000 0.867 3040 S HN 0.553 nan 8.310 nan 0.000 0.449 3041 A N 0.951 123.819 122.820 0.079 0.000 1.933 3041 A HA -0.082 4.238 4.320 0.000 0.000 0.218 3041 A C 1.882 179.532 177.584 0.109 0.000 1.175 3041 A CA 1.440 53.533 52.037 0.092 0.000 0.628 3041 A CB -0.851 18.187 19.000 0.064 0.000 0.814 3041 A HN 0.511 nan 8.150 nan 0.000 0.444 3042 F N 0.863 120.813 119.950 -0.000 0.000 2.069 3042 F HA -0.194 4.333 4.527 0.000 0.000 0.298 3042 F C 1.932 177.732 175.800 -0.000 0.000 1.113 3042 F CA 1.945 59.946 58.000 0.002 0.000 1.214 3042 F CB -0.303 38.696 39.000 -0.001 0.000 0.978 3042 F HN 0.189 nan 8.300 nan 0.000 0.474 3043 I N -0.022 120.544 120.570 -0.007 0.000 2.286 3043 I HA -0.358 3.812 4.170 0.000 0.000 0.248 3043 I C 2.504 178.514 176.117 -0.179 0.000 1.115 3043 I CA 1.503 62.735 61.300 -0.114 0.000 1.392 3043 I CB -0.506 37.533 38.000 0.065 0.000 1.065 3043 I HN 0.262 nan 8.210 nan 0.000 0.418 3044 M N -0.062 119.473 119.600 -0.109 0.000 2.086 3044 M HA -0.197 4.283 4.480 0.000 0.000 0.261 3044 M C 2.194 178.373 176.300 -0.202 0.000 1.067 3044 M CA 1.624 56.841 55.300 -0.137 0.000 1.116 3044 M CB -0.466 32.106 32.600 -0.047 0.000 1.348 3044 M HN 0.145 nan 8.290 nan 0.000 0.407 3045 E N 0.132 120.228 120.200 -0.174 0.000 2.204 3045 E HA -0.083 4.267 4.350 0.000 0.000 0.194 3045 E C 2.082 178.522 176.600 -0.267 0.000 0.989 3045 E CA 1.290 57.582 56.400 -0.180 0.000 0.824 3045 E CB -0.594 29.037 29.700 -0.116 0.000 0.756 3045 E HN 0.602 nan 8.360 nan 0.000 0.477 3046 G N 1.250 109.824 108.800 -0.377 0.000 2.418 3046 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 3046 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 3046 G C 1.726 176.426 174.900 -0.332 0.000 1.158 3046 G CA 1.109 45.987 45.100 -0.371 0.000 0.771 3046 G HN 0.398 nan 8.290 nan 0.000 0.545 3047 A N 0.477 122.994 122.820 -0.506 0.000 2.015 3047 A HA 0.069 4.389 4.320 0.000 0.000 0.219 3047 A C 2.312 179.582 177.584 -0.524 0.000 1.163 3047 A CA 1.945 53.429 52.037 -0.920 0.000 0.646 3047 A CB -0.319 17.716 19.000 -1.608 0.000 0.806 3047 A HN 0.302 nan 8.150 nan 0.000 0.448 3048 R N 0.716 121.010 120.500 -0.343 0.000 2.075 3048 R HA -0.095 4.245 4.340 0.000 0.000 0.232 3048 R C 0.998 177.204 176.300 -0.156 0.000 1.126 3048 R CA 1.919 57.889 56.100 -0.215 0.000 0.963 3048 R CB -0.579 29.621 30.300 -0.167 0.000 0.858 3048 R HN 0.439 nan 8.270 nan 0.000 0.435 3049 D N -1.047 119.260 120.400 -0.154 0.000 2.269 3049 D HA 0.060 4.700 4.640 0.000 0.000 0.208 3049 D C 0.868 177.125 176.300 -0.071 0.000 0.963 3049 D CA 1.486 55.427 54.000 -0.099 0.000 0.864 3049 D CB 0.033 40.775 40.800 -0.096 0.000 0.936 3049 D HN 0.498 nan 8.370 nan 0.000 0.505 3050 G N 0.618 109.367 108.800 -0.086 0.000 2.134 3050 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 3050 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 3050 G C 0.207 175.140 174.900 0.055 0.000 0.993 3050 G CA -0.327 44.769 45.100 -0.007 0.000 0.669 3050 G HN 0.242 nan 8.290 nan 0.000 0.519 3051 K N 0.983 121.405 120.400 0.037 0.000 2.219 3051 K HA 0.472 4.792 4.320 0.000 0.000 0.258 3051 K C 1.274 178.007 176.600 0.223 0.000 1.008 3051 K CA 0.392 56.731 56.287 0.087 0.000 0.928 3051 K CB 0.823 33.346 32.500 0.038 0.000 0.983 3051 K HN 0.524 nan 8.250 nan 0.000 0.484 3052 S N -0.028 115.765 115.700 0.155 0.000 2.614 3052 S HA 0.055 4.525 4.470 0.000 0.000 0.265 3052 S C 1.417 176.085 174.600 0.113 0.000 1.303 3052 S CA -0.902 57.368 58.200 0.117 0.000 1.000 3052 S CB 1.130 64.355 63.200 0.041 0.000 0.935 3052 S HN 0.328 nan 8.310 nan 0.000 0.551 3053 V N 1.907 121.776 119.914 -0.075 0.000 2.295 3053 V HA -0.176 3.944 4.120 0.000 0.000 0.246 3053 V C 3.003 179.101 176.094 0.006 0.000 1.049 3053 V CA 2.406 64.647 62.300 -0.099 0.000 1.024 3053 V CB -1.779 29.889 31.823 -0.258 0.000 0.648 3053 V HN 1.031 nan 8.190 nan 0.000 0.447 3054 A N -0.293 122.526 122.820 -0.002 0.000 1.917 3054 A HA -0.252 4.068 4.320 0.000 0.000 0.219 3054 A C 2.475 180.094 177.584 0.057 0.000 1.182 3054 A CA 2.537 54.589 52.037 0.026 0.000 0.633 3054 A CB -0.768 18.242 19.000 0.017 0.000 0.819 3054 A HN 0.543 nan 8.150 nan 0.000 0.448 3055 S N -0.127 115.614 115.700 0.069 0.000 2.355 3055 S HA -0.076 4.394 4.470 0.000 0.000 0.222 3055 S C 1.820 176.491 174.600 0.119 0.000 1.031 3055 S CA 1.466 59.719 58.200 0.090 0.000 0.993 3055 S CB -0.474 62.777 63.200 0.084 0.000 0.859 3055 S HN 0.501 nan 8.310 nan 0.000 0.453 3056 L N 0.809 122.108 121.223 0.127 0.000 2.141 3056 L HA -0.054 4.286 4.340 0.000 0.000 0.209 3056 L C 2.472 179.432 176.870 0.150 0.000 1.094 3056 L CA 0.991 55.922 54.840 0.152 0.000 0.763 3056 L CB -0.523 41.628 42.059 0.154 0.000 0.908 3056 L HN 0.328 nan 8.230 nan 0.000 0.437 3057 M N -0.670 118.994 119.600 0.107 0.000 2.267 3057 M HA -0.226 4.254 4.480 0.000 0.000 0.263 3057 M C 2.125 178.473 176.300 0.081 0.000 1.063 3057 M CA 1.540 56.888 55.300 0.079 0.000 1.090 3057 M CB -0.137 32.502 32.600 0.064 0.000 1.392 3057 M HN 0.167 nan 8.290 nan 0.000 0.422 3058 E N 0.580 120.843 120.200 0.105 0.000 2.079 3058 E HA -0.082 4.268 4.350 0.000 0.000 0.191 3058 E C 1.595 178.289 176.600 0.156 0.000 0.961 3058 E CA 1.181 57.649 56.400 0.113 0.000 0.823 3058 E CB -0.026 29.755 29.700 0.134 0.000 0.789 3058 E HN 0.402 nan 8.360 nan 0.000 0.459 3059 E N -0.211 120.125 120.200 0.226 0.000 2.160 3059 E HA -0.149 4.201 4.350 0.000 0.000 0.195 3059 E C 1.876 178.621 176.600 0.242 0.000 0.991 3059 E CA 0.955 57.545 56.400 0.316 0.000 0.810 3059 E CB -0.316 29.627 29.700 0.405 0.000 0.742 3059 E HN 0.444 nan 8.360 nan 0.000 0.466 3060 G N 0.881 109.819 108.800 0.231 0.000 2.470 3060 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 3060 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 3060 G C 1.350 176.199 174.900 -0.085 0.000 1.121 3060 G CA 0.136 45.304 45.100 0.114 0.000 0.766 3060 G HN 0.147 nan 8.290 nan 0.000 0.553 3061 R N -0.258 120.141 120.500 -0.169 0.000 2.313 3061 R HA 0.124 4.464 4.340 0.000 0.000 0.199 3061 R C 0.498 176.483 176.300 -0.526 0.000 0.958 3061 R CA 0.262 56.160 56.100 -0.336 0.000 1.047 3061 R CB 0.097 30.162 30.300 -0.391 0.000 0.955 3061 R HN 0.374 nan 8.270 nan 0.000 0.481 3062 H N -0.794 118.221 119.070 -0.092 0.000 2.662 3062 H HA 0.168 4.724 4.556 0.000 0.000 0.268 3062 H C 1.310 176.518 175.328 -0.200 0.000 1.152 3062 H CA -0.106 55.876 56.048 -0.110 0.000 1.072 3062 H CB 0.854 30.574 29.762 -0.070 0.000 1.660 3062 H HN -0.066 nan 8.280 nan 0.000 0.584 3063 V N 0.286 120.067 119.914 -0.221 0.000 2.446 3063 V HA 0.022 4.142 4.120 0.000 0.000 0.244 3063 V C 0.990 176.981 176.094 -0.172 0.000 1.039 3063 V CA 1.127 63.233 62.300 -0.323 0.000 1.045 3063 V CB 0.329 31.877 31.823 -0.459 0.000 0.681 3063 V HN 0.131 nan 8.190 nan 0.000 0.459 3064 L N 0.165 121.315 121.223 -0.122 0.000 2.401 3064 L HA 0.531 4.871 4.340 0.000 0.000 0.266 3064 L C -0.153 176.686 176.870 -0.050 0.000 0.991 3064 L CA -0.327 54.467 54.840 -0.076 0.000 0.818 3064 L CB 2.402 44.418 42.059 -0.071 0.000 1.321 3064 L HN 0.217 nan 8.230 nan 0.000 0.413 3065 T N -2.328 112.208 114.554 -0.030 0.000 2.948 3065 T HA 0.344 4.694 4.350 0.000 0.000 0.285 3065 T C 0.840 175.533 174.700 -0.012 0.000 1.019 3065 T CA -0.753 61.338 62.100 -0.015 0.000 1.013 3065 T CB 1.919 70.785 68.868 -0.002 0.000 1.117 3065 T HN 0.642 nan 8.240 nan 0.000 0.533 3066 R N 0.595 121.093 120.500 -0.005 0.000 2.159 3066 R HA -0.123 4.217 4.340 0.000 0.000 0.237 3066 R C 2.098 178.398 176.300 -0.001 0.000 1.131 3066 R CA 1.892 57.992 56.100 -0.001 0.000 0.982 3066 R CB -0.200 30.102 30.300 0.003 0.000 0.868 3066 R HN 0.892 nan 8.270 nan 0.000 0.453 3067 E N -0.344 119.855 120.200 -0.002 0.000 2.481 3067 E HA -0.157 4.193 4.350 0.000 0.000 0.195 3067 E C 0.767 177.363 176.600 -0.005 0.000 1.047 3067 E CA 0.579 56.977 56.400 -0.002 0.000 0.867 3067 E CB 0.209 29.908 29.700 -0.002 0.000 0.858 3067 E HN 0.529 nan 8.360 nan 0.000 0.513 3068 Q N 0.982 120.777 119.800 -0.009 0.000 2.247 3068 Q HA 0.160 4.500 4.340 0.000 0.000 0.211 3068 Q C 0.388 176.381 176.000 -0.011 0.000 0.861 3068 Q CA 0.012 55.807 55.803 -0.013 0.000 0.949 3068 Q CB 1.555 30.281 28.738 -0.020 0.000 1.115 3068 Q HN 0.246 nan 8.270 nan 0.000 0.507 3069 V N -3.244 116.666 119.914 -0.006 0.000 2.962 3069 V HA 0.519 4.639 4.120 0.000 0.000 0.313 3069 V C -0.171 175.927 176.094 0.008 0.000 1.099 3069 V CA -1.358 60.942 62.300 0.001 0.000 0.971 3069 V CB 1.772 33.597 31.823 0.003 0.000 1.028 3069 V HN 0.036 nan 8.190 nan 0.000 0.430 3070 M N 1.849 121.458 119.600 0.014 0.000 2.245 3070 M HA 0.217 4.697 4.480 0.000 0.000 0.312 3070 M C 0.549 176.860 176.300 0.018 0.000 1.070 3070 M CA 0.448 55.758 55.300 0.016 0.000 1.162 3070 M CB 0.104 32.718 32.600 0.022 0.000 1.448 3070 M HN 0.951 nan 8.290 nan 0.000 0.446 3071 E N 0.395 120.603 120.200 0.013 0.000 2.413 3071 E HA 0.115 4.465 4.350 0.000 0.000 0.263 3071 E C 1.040 177.649 176.600 0.015 0.000 1.015 3071 E CA 0.948 57.355 56.400 0.011 0.000 0.916 3071 E CB 0.334 30.038 29.700 0.007 0.000 0.947 3071 E HN 0.781 nan 8.360 nan 0.000 0.440 3072 G N 2.486 111.294 108.800 0.014 0.000 2.347 3072 G HA2 -0.361 3.599 3.960 0.000 0.000 0.247 3072 G HA3 -0.361 3.599 3.960 0.000 0.000 0.247 3072 G C 1.011 175.928 174.900 0.028 0.000 1.037 3072 G CA 0.339 45.446 45.100 0.013 0.000 0.622 3072 G HN 0.492 nan 8.290 nan 0.000 0.521 3073 V N 2.304 122.246 119.914 0.046 0.000 2.282 3073 V HA -0.162 3.958 4.120 0.000 0.000 0.249 3073 V C 0.804 176.950 176.094 0.086 0.000 1.057 3073 V CA 3.022 65.375 62.300 0.087 0.000 1.032 3073 V CB -1.179 30.694 31.823 0.084 0.000 0.645 3073 V HN 0.441 nan 8.190 nan 0.000 0.447 3074 P HA -0.133 nan 4.420 nan 0.000 0.216 3074 P C 1.426 178.753 177.300 0.045 0.000 1.150 3074 P CA 1.236 64.360 63.100 0.040 0.000 0.837 3074 P CB 0.001 31.714 31.700 0.022 0.000 0.786 3075 E N -1.402 118.820 120.200 0.037 0.000 2.204 3075 E HA -0.052 4.298 4.350 0.000 0.000 0.194 3075 E C 1.786 178.406 176.600 0.034 0.000 0.989 3075 E CA 1.032 57.449 56.400 0.028 0.000 0.824 3075 E CB -0.797 28.911 29.700 0.014 0.000 0.756 3075 E HN 0.297 nan 8.360 nan 0.000 0.477 3076 M N -0.346 119.284 119.600 0.050 0.000 2.562 3076 M HA 0.103 4.583 4.480 0.000 0.000 0.257 3076 M C 0.038 176.431 176.300 0.154 0.000 1.099 3076 M CA 0.686 56.012 55.300 0.042 0.000 1.099 3076 M CB 0.458 33.052 32.600 -0.010 0.000 1.427 3076 M HN -0.070 nan 8.290 nan 0.000 0.489 3077 I N 1.488 122.149 120.570 0.151 0.000 2.697 3077 I HA 0.169 4.339 4.170 0.000 0.000 0.279 3077 I C -1.668 174.497 176.117 0.080 0.000 1.171 3077 I CA -1.367 60.020 61.300 0.145 0.000 1.135 3077 I CB 0.776 38.844 38.000 0.113 0.000 1.445 3077 I HN -0.082 nan 8.210 nan 0.000 0.541 3078 P HA -0.064 nan 4.420 nan 0.000 0.223 3078 P C -0.442 176.903 177.300 0.075 0.000 1.151 3078 P CA 1.227 64.369 63.100 0.070 0.000 0.787 3078 P CB 0.008 31.749 31.700 0.069 0.000 0.788 3079 D N -2.223 118.204 120.400 0.046 0.000 2.694 3079 D HA 0.466 5.106 4.640 0.000 0.000 0.260 3079 D C -1.261 175.025 176.300 -0.025 0.000 1.250 3079 D CA -0.757 53.235 54.000 -0.013 0.000 0.763 3079 D CB 0.295 41.062 40.800 -0.056 0.000 1.311 3079 D HN -0.172 nan 8.370 nan 0.000 0.420 3080 I N 0.063 120.595 120.570 -0.063 0.000 2.582 3080 I HA 0.366 4.536 4.170 0.000 0.000 0.292 3080 I C -1.019 175.067 176.117 -0.051 0.000 1.066 3080 I CA -0.620 60.655 61.300 -0.041 0.000 1.053 3080 I CB 2.034 40.015 38.000 -0.032 0.000 1.241 3080 I HN 0.322 nan 8.210 nan 0.000 0.421 3081 Q N 4.767 124.551 119.800 -0.026 0.000 2.347 3081 Q HA 0.796 5.136 4.340 0.000 0.000 0.271 3081 Q C -1.499 174.507 176.000 0.009 0.000 1.064 3081 Q CA -0.744 55.049 55.803 -0.015 0.000 0.800 3081 Q CB 3.724 32.452 28.738 -0.016 0.000 1.304 3081 Q HN 0.425 nan 8.270 nan 0.000 0.438 3082 V N 1.190 121.121 119.914 0.027 0.000 3.147 3082 V HA 0.400 4.520 4.120 0.000 0.000 0.299 3082 V C -1.800 174.335 176.094 0.068 0.000 1.302 3082 V CA -0.407 61.917 62.300 0.040 0.000 1.015 3082 V CB 2.549 34.395 31.823 0.038 0.000 1.086 3082 V HN 0.819 nan 8.190 nan 0.000 0.437 3083 E N 2.978 123.218 120.200 0.068 0.000 2.227 3083 E HA 0.861 5.211 4.350 0.000 0.000 0.268 3083 E C -0.674 175.976 176.600 0.084 0.000 0.907 3083 E CA -0.556 55.906 56.400 0.104 0.000 0.786 3083 E CB 2.385 32.131 29.700 0.077 0.000 1.191 3083 E HN 1.070 nan 8.360 nan 0.000 0.411 3084 A N 1.062 123.958 122.820 0.127 0.000 2.602 3084 A HA 0.549 4.869 4.320 0.000 0.000 0.290 3084 A C -0.934 176.677 177.584 0.045 0.000 1.114 3084 A CA -0.749 51.285 52.037 -0.005 0.000 0.683 3084 A CB 1.718 20.610 19.000 -0.180 0.000 1.281 3084 A HN 0.423 nan 8.150 nan 0.000 0.416 3085 T N 1.918 116.441 114.554 -0.051 0.000 2.782 3085 T HA 0.478 4.828 4.350 0.000 0.000 0.298 3085 T C -0.425 174.242 174.700 -0.056 0.000 0.944 3085 T CA 0.556 62.663 62.100 0.012 0.000 1.001 3085 T CB -0.985 67.874 68.868 -0.015 0.000 0.932 3085 T HN 0.310 nan 8.240 nan 0.000 0.524 3086 F N 3.192 123.129 119.950 -0.022 0.000 2.368 3086 F HA 0.292 4.819 4.527 0.000 0.000 0.308 3086 F C -1.021 174.767 175.800 -0.020 0.000 1.198 3086 F CA -2.389 55.597 58.000 -0.023 0.000 1.130 3086 F CB 0.324 39.312 39.000 -0.020 0.000 1.300 3086 F HN 0.345 nan 8.300 nan 0.000 0.537 3087 P HA -0.163 nan 4.420 nan 0.000 0.219 3087 P C 0.091 177.440 177.300 0.081 0.000 1.146 3087 P CA 1.449 64.599 63.100 0.084 0.000 0.808 3087 P CB -0.025 31.716 31.700 0.069 0.000 0.779 3088 D N -1.501 118.966 120.400 0.111 0.000 2.587 3088 D HA 0.289 4.929 4.640 0.000 0.000 0.233 3088 D C 0.863 177.202 176.300 0.065 0.000 1.213 3088 D CA -0.250 53.788 54.000 0.063 0.000 0.827 3088 D CB -0.486 40.332 40.800 0.029 0.000 1.006 3088 D HN 0.120 nan 8.370 nan 0.000 0.490 3089 G N 0.153 109.010 108.800 0.095 0.000 2.685 3089 G HA2 -0.165 3.795 3.960 0.000 0.000 0.387 3089 G HA3 -0.165 3.795 3.960 0.000 0.000 0.387 3089 G C -0.470 174.520 174.900 0.149 0.000 1.324 3089 G CA -0.473 44.679 45.100 0.087 0.000 0.878 3089 G HN 0.276 nan 8.290 nan 0.000 0.527 3090 S N 1.351 117.117 115.700 0.110 0.000 2.549 3090 S HA 0.575 5.045 4.470 0.000 0.000 0.279 3090 S C 0.195 174.856 174.600 0.102 0.000 1.321 3090 S CA -0.122 58.162 58.200 0.141 0.000 1.054 3090 S CB 1.182 64.430 63.200 0.080 0.000 0.899 3090 S HN 0.667 nan 8.310 nan 0.000 0.497 3091 K N 1.376 121.866 120.400 0.151 0.000 2.508 3091 K HA 0.450 4.770 4.320 0.000 0.000 0.260 3091 K C -1.216 175.415 176.600 0.052 0.000 0.949 3091 K CA -0.871 55.389 56.287 -0.045 0.000 0.834 3091 K CB 2.036 34.242 32.500 -0.491 0.000 1.365 3091 K HN 0.451 nan 8.250 nan 0.000 0.437 3092 L N 1.426 122.642 121.223 -0.011 0.000 2.289 3092 L HA 0.422 4.762 4.340 0.000 0.000 0.285 3092 L C -1.091 175.785 176.870 0.010 0.000 1.049 3092 L CA -0.432 54.422 54.840 0.022 0.000 0.804 3092 L CB 1.434 43.496 42.059 0.005 0.000 1.195 3092 L HN 0.314 nan 8.230 nan 0.000 0.428 3093 V N 4.264 124.210 119.914 0.054 0.000 2.409 3093 V HA 0.501 4.621 4.120 0.000 0.000 0.291 3093 V C -0.148 175.947 176.094 0.002 0.000 1.020 3093 V CA -0.430 61.899 62.300 0.049 0.000 0.848 3093 V CB 1.624 33.527 31.823 0.133 0.000 0.990 3093 V HN 0.863 nan 8.190 nan 0.000 0.430 3094 T N 4.610 119.135 114.554 -0.048 0.000 2.791 3094 T HA 0.510 4.860 4.350 0.000 0.000 0.288 3094 T C -0.325 174.241 174.700 -0.223 0.000 0.999 3094 T CA -0.362 61.645 62.100 -0.155 0.000 0.952 3094 T CB 1.478 70.218 68.868 -0.213 0.000 0.938 3094 T HN 0.315 nan 8.240 nan 0.000 0.444 3095 V N 5.392 125.185 119.914 -0.201 0.000 2.347 3095 V HA 0.301 4.421 4.120 0.000 0.000 0.280 3095 V C 0.084 176.049 176.094 -0.214 0.000 1.021 3095 V CA -0.918 61.297 62.300 -0.141 0.000 0.847 3095 V CB 0.550 32.346 31.823 -0.045 0.000 0.990 3095 V HN 0.824 nan 8.190 nan 0.000 0.444 3096 H N 4.953 124.024 119.070 0.001 0.000 2.502 3096 H HA 0.280 4.836 4.556 0.000 0.000 0.327 3096 H C 0.473 175.792 175.328 -0.015 0.000 1.099 3096 H CA -0.352 55.695 56.048 -0.002 0.000 1.323 3096 H CB 0.861 30.623 29.762 -0.000 0.000 1.450 3096 H HN 0.673 nan 8.280 nan 0.000 0.502 3097 N N 2.624 121.386 118.700 0.102 0.000 2.678 3097 N HA -0.147 4.593 4.740 0.000 0.000 0.268 3097 N C -1.672 173.837 175.510 -0.001 0.000 1.010 3097 N CA 0.229 53.306 53.050 0.044 0.000 0.784 3097 N CB -0.531 37.981 38.487 0.042 0.000 0.905 3097 N HN 0.586 nan 8.380 nan 0.000 0.552 3098 P HA -0.109 nan 4.420 nan 0.000 0.219 3098 P C 0.632 177.887 177.300 -0.075 0.000 1.146 3098 P CA 1.126 64.190 63.100 -0.060 0.000 0.808 3098 P CB 0.438 32.108 31.700 -0.050 0.000 0.779 3099 I N 1.008 121.553 120.570 -0.042 0.000 2.355 3099 I HA 0.308 4.478 4.170 0.000 0.000 0.288 3099 I C 0.597 176.701 176.117 -0.022 0.000 0.999 3099 I CA -1.068 60.211 61.300 -0.036 0.000 1.163 3099 I CB 1.240 39.228 38.000 -0.020 0.000 1.316 3099 I HN -0.185 nan 8.210 nan 0.000 0.454 3100 I N 0.000 120.556 120.570 -0.024 0.000 2.984 3100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3100 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 3100 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494