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 1ef2_1_C 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 -0.023 0.000 0.988 3001 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 3002 E N 2.328 122.517 120.200 -0.017 0.000 2.252 3002 E HA -0.136 4.214 4.350 0.000 0.000 0.218 3002 E C -0.969 175.621 176.600 -0.017 0.000 1.253 3002 E CA 0.462 56.853 56.400 -0.015 0.000 0.705 3002 E CB -1.639 28.054 29.700 -0.013 0.000 1.172 3002 E HN 0.461 nan 8.360 nan 0.000 0.369 3003 L N 0.999 122.211 121.223 -0.019 0.000 2.462 3003 L HA 0.150 4.490 4.340 0.000 0.000 0.272 3003 L C 1.423 178.283 176.870 -0.015 0.000 1.166 3003 L CA 0.290 55.118 54.840 -0.021 0.000 0.880 3003 L CB 0.169 42.213 42.059 -0.025 0.000 1.142 3003 L HN 0.292 nan 8.230 nan 0.000 0.473 3004 T N 0.338 114.883 114.554 -0.014 0.000 2.816 3004 T HA 0.220 4.570 4.350 0.000 0.000 0.282 3004 T C -1.810 172.885 174.700 -0.008 0.000 0.993 3004 T CA -1.649 60.446 62.100 -0.010 0.000 0.994 3004 T CB 1.034 69.897 68.868 -0.008 0.000 1.025 3004 T HN 0.324 nan 8.240 nan 0.000 0.529 3005 P HA -0.093 nan 4.420 nan 0.000 0.218 3005 P C 1.752 179.051 177.300 -0.002 0.000 1.149 3005 P CA 0.890 63.989 63.100 -0.002 0.000 0.817 3005 P CB -0.013 31.687 31.700 0.000 0.000 0.785 3006 R N 0.305 120.803 120.500 -0.002 0.000 2.090 3006 R HA -0.035 4.305 4.340 0.000 0.000 0.228 3006 R C 1.649 177.945 176.300 -0.007 0.000 1.110 3006 R CA 1.348 57.448 56.100 -0.001 0.000 0.973 3006 R CB -1.126 29.175 30.300 0.001 0.000 0.869 3006 R HN 0.203 nan 8.270 nan 0.000 0.440 3007 E N 1.280 121.472 120.200 -0.015 0.000 2.106 3007 E HA -0.089 4.261 4.350 0.000 0.000 0.192 3007 E C 1.870 178.454 176.600 -0.027 0.000 0.984 3007 E CA 1.058 57.442 56.400 -0.027 0.000 0.806 3007 E CB 0.061 29.740 29.700 -0.034 0.000 0.750 3007 E HN 0.395 nan 8.360 nan 0.000 0.458 3008 K N 0.587 120.977 120.400 -0.017 0.000 2.217 3008 K HA -0.128 4.192 4.320 0.000 0.000 0.202 3008 K C 1.622 178.223 176.600 0.000 0.000 1.051 3008 K CA 1.072 57.352 56.287 -0.011 0.000 0.952 3008 K CB 0.040 32.536 32.500 -0.007 0.000 0.736 3008 K HN 0.003 nan 8.250 nan 0.000 0.453 3009 D N 0.986 121.387 120.400 0.003 0.000 2.149 3009 D HA -0.087 4.553 4.640 0.000 0.000 0.201 3009 D C 1.583 177.894 176.300 0.019 0.000 0.972 3009 D CA 1.028 55.035 54.000 0.012 0.000 0.835 3009 D CB 0.279 41.086 40.800 0.010 0.000 0.966 3009 D HN -0.088 nan 8.370 nan 0.000 0.476 3010 K N 0.094 120.501 120.400 0.012 0.000 2.283 3010 K HA -0.004 4.316 4.320 0.000 0.000 0.202 3010 K C 2.108 178.737 176.600 0.049 0.000 1.048 3010 K CA 0.147 56.447 56.287 0.023 0.000 0.948 3010 K CB -0.090 32.410 32.500 0.001 0.000 0.742 3010 K HN 0.326 nan 8.250 nan 0.000 0.458 3011 L N 0.663 121.902 121.223 0.028 0.000 2.275 3011 L HA -0.098 4.242 4.340 0.000 0.000 0.215 3011 L C 2.355 179.300 176.870 0.125 0.000 1.119 3011 L CA 0.471 55.343 54.840 0.054 0.000 0.790 3011 L CB -0.267 41.796 42.059 0.007 0.000 0.919 3011 L HN 0.131 nan 8.230 nan 0.000 0.443 3012 L N -0.620 120.650 121.223 0.079 0.000 2.044 3012 L HA -0.205 4.135 4.340 0.000 0.000 0.205 3012 L C 2.442 179.356 176.870 0.072 0.000 1.075 3012 L CA 0.951 55.831 54.840 0.066 0.000 0.747 3012 L CB -0.016 42.066 42.059 0.038 0.000 0.903 3012 L HN 0.177 nan 8.230 nan 0.000 0.435 3013 L N -0.598 120.670 121.223 0.075 0.000 2.046 3013 L HA -0.242 4.098 4.340 0.000 0.000 0.208 3013 L C 2.236 179.161 176.870 0.093 0.000 1.077 3013 L CA 1.906 56.783 54.840 0.062 0.000 0.747 3013 L CB -0.842 41.250 42.059 0.055 0.000 0.896 3013 L HN 0.343 nan 8.230 nan 0.000 0.432 3014 F N -0.065 119.876 119.950 -0.016 0.000 2.102 3014 F HA -0.233 4.294 4.527 0.000 0.000 0.298 3014 F C 2.239 178.032 175.800 -0.011 0.000 1.105 3014 F CA 2.250 60.242 58.000 -0.014 0.000 1.239 3014 F CB -0.679 38.311 39.000 -0.017 0.000 0.991 3014 F HN 0.088 nan 8.300 nan 0.000 0.474 3015 T N 0.576 115.194 114.554 0.107 0.000 2.788 3015 T HA -0.126 4.224 4.350 0.000 0.000 0.268 3015 T C 2.204 176.852 174.700 -0.086 0.000 1.044 3015 T CA 1.254 63.345 62.100 -0.014 0.000 1.139 3015 T CB -0.810 68.107 68.868 0.081 0.000 0.867 3015 T HN 0.376 nan 8.240 nan 0.000 0.454 3016 A N 1.369 124.161 122.820 -0.046 0.000 1.972 3016 A HA 0.205 4.525 4.320 0.000 0.000 0.219 3016 A C 2.596 180.123 177.584 -0.095 0.000 1.169 3016 A CA 1.652 53.656 52.037 -0.056 0.000 0.635 3016 A CB -0.920 18.059 19.000 -0.035 0.000 0.810 3016 A HN 0.508 nan 8.150 nan 0.000 0.446 3017 A N -0.306 122.434 122.820 -0.134 0.000 1.968 3017 A HA 0.069 4.389 4.320 0.000 0.000 0.217 3017 A C 2.073 179.534 177.584 -0.205 0.000 1.169 3017 A CA 1.182 53.125 52.037 -0.157 0.000 0.638 3017 A CB -0.464 18.441 19.000 -0.158 0.000 0.812 3017 A HN 0.461 nan 8.150 nan 0.000 0.446 3018 L N -0.324 120.724 121.223 -0.291 0.000 2.141 3018 L HA -0.149 4.191 4.340 0.000 0.000 0.209 3018 L C 2.477 179.263 176.870 -0.141 0.000 1.094 3018 L CA 1.008 55.695 54.840 -0.256 0.000 0.763 3018 L CB -0.697 41.188 42.059 -0.290 0.000 0.908 3018 L HN 0.264 nan 8.230 nan 0.000 0.437 3019 V N 0.293 120.140 119.914 -0.113 0.000 2.261 3019 V HA -0.275 3.845 4.120 0.000 0.000 0.246 3019 V C 2.812 178.867 176.094 -0.065 0.000 1.047 3019 V CA 1.893 64.150 62.300 -0.072 0.000 1.015 3019 V CB -1.045 30.745 31.823 -0.055 0.000 0.642 3019 V HN 0.465 nan 8.190 nan 0.000 0.446 3020 A N -0.428 122.349 122.820 -0.071 0.000 1.902 3020 A HA -0.281 4.039 4.320 0.000 0.000 0.217 3020 A C 2.310 179.859 177.584 -0.058 0.000 1.181 3020 A CA 2.016 54.017 52.037 -0.060 0.000 0.623 3020 A CB -0.589 18.372 19.000 -0.065 0.000 0.818 3020 A HN 0.638 nan 8.150 nan 0.000 0.443 3021 E N -0.374 119.783 120.200 -0.072 0.000 2.085 3021 E HA -0.236 4.114 4.350 0.000 0.000 0.194 3021 E C 2.252 178.822 176.600 -0.051 0.000 0.994 3021 E CA 1.246 57.608 56.400 -0.064 0.000 0.801 3021 E CB -0.097 29.552 29.700 -0.085 0.000 0.743 3021 E HN 0.599 nan 8.360 nan 0.000 0.453 3022 R N -0.250 120.218 120.500 -0.053 0.000 2.092 3022 R HA -0.021 4.319 4.340 0.000 0.000 0.231 3022 R C 2.560 178.842 176.300 -0.031 0.000 1.119 3022 R CA 1.253 57.329 56.100 -0.040 0.000 0.970 3022 R CB 0.007 30.283 30.300 -0.040 0.000 0.864 3022 R HN 0.108 nan 8.270 nan 0.000 0.440 3023 R N 0.116 120.596 120.500 -0.032 0.000 2.073 3023 R HA -0.088 4.252 4.340 0.000 0.000 0.229 3023 R C 2.255 178.541 176.300 -0.023 0.000 1.120 3023 R CA 0.918 57.003 56.100 -0.025 0.000 0.967 3023 R CB -0.418 29.867 30.300 -0.024 0.000 0.862 3023 R HN 0.122 nan 8.270 nan 0.000 0.436 3024 L N 1.003 122.209 121.223 -0.028 0.000 2.083 3024 L HA -0.090 4.250 4.340 0.000 0.000 0.209 3024 L C 2.242 179.099 176.870 -0.023 0.000 1.083 3024 L CA 1.793 56.617 54.840 -0.026 0.000 0.752 3024 L CB -0.414 41.626 42.059 -0.032 0.000 0.899 3024 L HN 0.120 nan 8.230 nan 0.000 0.433 3025 A N -0.404 122.402 122.820 -0.023 0.000 1.972 3025 A HA -0.163 4.157 4.320 0.000 0.000 0.219 3025 A C 2.305 179.880 177.584 -0.015 0.000 1.169 3025 A CA 1.464 53.490 52.037 -0.019 0.000 0.635 3025 A CB -0.525 18.463 19.000 -0.020 0.000 0.810 3025 A HN 0.532 nan 8.150 nan 0.000 0.446 3026 R N -1.241 119.250 120.500 -0.015 0.000 2.307 3026 R HA 0.141 4.481 4.340 0.000 0.000 0.199 3026 R C 1.064 177.358 176.300 -0.011 0.000 1.000 3026 R CA 0.548 56.641 56.100 -0.012 0.000 1.023 3026 R CB -0.165 30.128 30.300 -0.012 0.000 0.908 3026 R HN 0.711 nan 8.270 nan 0.000 0.473 3027 G N 1.425 110.217 108.800 -0.012 0.000 2.165 3027 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 3027 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 3027 G C -0.055 174.840 174.900 -0.010 0.000 1.035 3027 G CA -0.321 44.773 45.100 -0.011 0.000 0.744 3027 G HN 0.134 nan 8.290 nan 0.000 0.501 3028 L N -0.494 120.723 121.223 -0.011 0.000 2.379 3028 L HA 0.470 4.810 4.340 0.000 0.000 0.269 3028 L C 0.979 177.843 176.870 -0.009 0.000 1.084 3028 L CA -0.727 54.108 54.840 -0.009 0.000 0.802 3028 L CB 1.011 43.064 42.059 -0.009 0.000 1.175 3028 L HN 0.011 nan 8.230 nan 0.000 0.448 3029 K N 2.875 123.272 120.400 -0.005 0.000 2.284 3029 K HA 0.353 4.673 4.320 0.000 0.000 0.287 3029 K C -0.612 175.987 176.600 -0.002 0.000 1.081 3029 K CA -0.305 55.980 56.287 -0.003 0.000 0.910 3029 K CB 0.574 33.074 32.500 0.001 0.000 1.088 3029 K HN 0.401 nan 8.250 nan 0.000 0.478 3030 L N 3.352 124.572 121.223 -0.006 0.000 2.483 3030 L HA -0.041 4.299 4.340 0.000 0.000 0.275 3030 L C 0.940 177.815 176.870 0.009 0.000 1.220 3030 L CA -0.203 54.633 54.840 -0.007 0.000 0.833 3030 L CB -0.090 41.957 42.059 -0.020 0.000 1.102 3030 L HN 0.748 nan 8.230 nan 0.000 0.490 3031 N N 0.606 119.315 118.700 0.016 0.000 2.566 3031 N HA -0.002 4.738 4.740 0.000 0.000 0.299 3031 N C 0.657 176.211 175.510 0.073 0.000 1.277 3031 N CA -0.364 52.716 53.050 0.051 0.000 0.965 3031 N CB -0.001 38.519 38.487 0.055 0.000 1.142 3031 N HN 0.541 nan 8.380 nan 0.000 0.596 3032 Y N 0.581 120.877 120.300 -0.006 0.000 2.036 3032 Y HA -0.011 4.539 4.550 0.000 0.000 0.273 3032 Y C -0.882 175.016 175.900 -0.005 0.000 1.135 3032 Y CA 2.422 60.518 58.100 -0.005 0.000 1.106 3032 Y CB -1.480 36.979 38.460 -0.003 0.000 0.976 3032 Y HN 0.488 nan 8.280 nan 0.000 0.483 3033 P HA -0.186 nan 4.420 nan 0.000 0.216 3033 P C 0.894 178.074 177.300 -0.200 0.000 1.150 3033 P CA 2.255 65.182 63.100 -0.288 0.000 0.837 3033 P CB -0.096 31.566 31.700 -0.064 0.000 0.786 3034 E N 0.108 120.240 120.200 -0.112 0.000 2.051 3034 E HA -0.110 4.240 4.350 0.000 0.000 0.192 3034 E C 2.382 178.921 176.600 -0.102 0.000 0.991 3034 E CA 1.350 57.699 56.400 -0.085 0.000 0.799 3034 E CB -0.472 29.199 29.700 -0.049 0.000 0.748 3034 E HN 0.212 nan 8.360 nan 0.000 0.449 3035 S N 0.536 116.170 115.700 -0.109 0.000 2.359 3035 S HA -0.157 4.313 4.470 0.000 0.000 0.224 3035 S C 2.251 176.778 174.600 -0.123 0.000 1.035 3035 S CA 1.116 59.257 58.200 -0.097 0.000 1.018 3035 S CB -0.277 62.880 63.200 -0.070 0.000 0.876 3035 S HN 0.059 nan 8.310 nan 0.000 0.448 3036 V N 2.066 121.853 119.914 -0.212 0.000 2.287 3036 V HA -0.265 3.855 4.120 0.000 0.000 0.248 3036 V C 2.644 178.670 176.094 -0.115 0.000 1.053 3036 V CA 1.871 64.054 62.300 -0.196 0.000 1.027 3036 V CB -1.267 30.352 31.823 -0.341 0.000 0.646 3036 V HN 0.561 nan 8.190 nan 0.000 0.447 3037 A N -0.554 122.196 122.820 -0.116 0.000 1.902 3037 A HA -0.197 4.123 4.320 0.000 0.000 0.217 3037 A C 2.166 179.724 177.584 -0.043 0.000 1.181 3037 A CA 2.094 54.089 52.037 -0.071 0.000 0.623 3037 A CB -0.566 18.388 19.000 -0.077 0.000 0.818 3037 A HN 0.443 nan 8.150 nan 0.000 0.443 3038 L N -0.089 121.104 121.223 -0.050 0.000 2.017 3038 L HA -0.083 4.257 4.340 0.000 0.000 0.208 3038 L C 2.250 179.135 176.870 0.026 0.000 1.073 3038 L CA 1.763 56.588 54.840 -0.026 0.000 0.745 3038 L CB -0.330 41.702 42.059 -0.045 0.000 0.894 3038 L HN 0.453 nan 8.230 nan 0.000 0.432 3039 I N -1.793 118.786 120.570 0.014 0.000 2.353 3039 I HA -0.198 3.973 4.170 0.000 0.000 0.248 3039 I C 2.295 178.491 176.117 0.131 0.000 1.119 3039 I CA 0.894 62.235 61.300 0.069 0.000 1.417 3039 I CB -0.402 37.606 38.000 0.014 0.000 1.078 3039 I HN 0.135 nan 8.210 nan 0.000 0.421 3040 S N 1.088 116.824 115.700 0.059 0.000 2.368 3040 S HA -0.130 4.340 4.470 0.000 0.000 0.225 3040 S C 2.297 176.935 174.600 0.063 0.000 1.030 3040 S CA 1.364 59.594 58.200 0.051 0.000 0.999 3040 S CB -0.336 62.872 63.200 0.015 0.000 0.844 3040 S HN 0.531 nan 8.310 nan 0.000 0.459 3041 A N 0.933 123.794 122.820 0.068 0.000 1.972 3041 A HA -0.042 4.278 4.320 0.000 0.000 0.219 3041 A C 1.859 179.497 177.584 0.089 0.000 1.169 3041 A CA 1.229 53.312 52.037 0.077 0.000 0.635 3041 A CB -0.787 18.245 19.000 0.054 0.000 0.810 3041 A HN 0.503 nan 8.150 nan 0.000 0.446 3042 F N 0.898 120.845 119.950 -0.006 0.000 2.102 3042 F HA -0.172 4.355 4.527 0.000 0.000 0.298 3042 F C 1.870 177.667 175.800 -0.005 0.000 1.105 3042 F CA 1.824 59.822 58.000 -0.003 0.000 1.239 3042 F CB -0.330 38.668 39.000 -0.003 0.000 0.991 3042 F HN 0.182 nan 8.300 nan 0.000 0.474 3043 I N -0.007 120.474 120.570 -0.148 0.000 2.286 3043 I HA -0.346 3.824 4.170 0.000 0.000 0.248 3043 I C 2.473 178.442 176.117 -0.245 0.000 1.115 3043 I CA 1.382 62.543 61.300 -0.231 0.000 1.392 3043 I CB -0.481 37.517 38.000 -0.003 0.000 1.065 3043 I HN 0.238 nan 8.210 nan 0.000 0.418 3044 M N -0.104 119.403 119.600 -0.156 0.000 2.086 3044 M HA -0.180 4.300 4.480 0.000 0.000 0.261 3044 M C 2.110 178.274 176.300 -0.226 0.000 1.067 3044 M CA 1.576 56.776 55.300 -0.167 0.000 1.116 3044 M CB -0.476 32.084 32.600 -0.067 0.000 1.348 3044 M HN 0.142 nan 8.290 nan 0.000 0.407 3045 E N 0.184 120.267 120.200 -0.194 0.000 2.268 3045 E HA -0.058 4.292 4.350 0.000 0.000 0.195 3045 E C 2.059 178.494 176.600 -0.275 0.000 0.995 3045 E CA 1.116 57.405 56.400 -0.184 0.000 0.836 3045 E CB -0.477 29.160 29.700 -0.104 0.000 0.763 3045 E HN 0.598 nan 8.360 nan 0.000 0.491 3046 G N 1.436 109.995 108.800 -0.400 0.000 2.404 3046 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 3046 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 3046 G C 1.756 176.442 174.900 -0.357 0.000 1.174 3046 G CA 1.141 46.001 45.100 -0.400 0.000 0.780 3046 G HN 0.392 nan 8.290 nan 0.000 0.537 3047 A N 0.792 123.283 122.820 -0.548 0.000 1.902 3047 A HA -0.040 4.280 4.320 0.000 0.000 0.217 3047 A C 2.340 179.621 177.584 -0.505 0.000 1.181 3047 A CA 2.202 53.677 52.037 -0.937 0.000 0.623 3047 A CB -0.426 17.631 19.000 -1.572 0.000 0.818 3047 A HN 0.310 nan 8.150 nan 0.000 0.443 3048 R N 0.582 120.874 120.500 -0.346 0.000 2.105 3048 R HA -0.136 4.204 4.340 0.000 0.000 0.239 3048 R C 1.160 177.369 176.300 -0.150 0.000 1.135 3048 R CA 2.077 58.051 56.100 -0.210 0.000 0.967 3048 R CB -0.723 29.481 30.300 -0.160 0.000 0.861 3048 R HN 0.489 nan 8.270 nan 0.000 0.442 3049 D N -1.324 118.986 120.400 -0.150 0.000 2.269 3049 D HA 0.050 4.690 4.640 0.000 0.000 0.208 3049 D C 0.918 177.177 176.300 -0.068 0.000 0.963 3049 D CA 1.562 55.506 54.000 -0.094 0.000 0.864 3049 D CB 0.105 40.852 40.800 -0.088 0.000 0.936 3049 D HN 0.515 nan 8.370 nan 0.000 0.505 3050 G N 0.555 109.304 108.800 -0.086 0.000 2.154 3050 G HA2 -0.226 3.734 3.960 0.000 0.000 0.186 3050 G HA3 -0.226 3.734 3.960 0.000 0.000 0.186 3050 G C 0.209 175.136 174.900 0.044 0.000 1.000 3050 G CA -0.391 44.701 45.100 -0.013 0.000 0.664 3050 G HN 0.218 nan 8.290 nan 0.000 0.513 3051 K N 1.414 121.824 120.400 0.017 0.000 2.355 3051 K HA 0.425 4.745 4.320 0.000 0.000 0.270 3051 K C 1.231 177.962 176.600 0.218 0.000 1.003 3051 K CA 0.501 56.832 56.287 0.073 0.000 0.957 3051 K CB 0.776 33.288 32.500 0.021 0.000 0.939 3051 K HN 0.516 nan 8.250 nan 0.000 0.482 3052 S N 0.428 116.228 115.700 0.167 0.000 2.614 3052 S HA 0.047 4.517 4.470 0.000 0.000 0.265 3052 S C 1.482 176.171 174.600 0.149 0.000 1.303 3052 S CA -0.976 57.311 58.200 0.146 0.000 1.000 3052 S CB 1.174 64.408 63.200 0.056 0.000 0.935 3052 S HN 0.348 nan 8.310 nan 0.000 0.551 3053 V N 1.790 121.678 119.914 -0.043 0.000 2.255 3053 V HA -0.229 3.891 4.120 0.000 0.000 0.247 3053 V C 2.947 179.053 176.094 0.020 0.000 1.051 3053 V CA 2.533 64.787 62.300 -0.076 0.000 1.018 3053 V CB -1.698 29.969 31.823 -0.259 0.000 0.641 3053 V HN 1.044 nan 8.190 nan 0.000 0.445 3054 A N -0.578 122.247 122.820 0.007 0.000 1.908 3054 A HA -0.251 4.069 4.320 0.000 0.000 0.218 3054 A C 2.466 180.088 177.584 0.065 0.000 1.181 3054 A CA 2.482 54.539 52.037 0.033 0.000 0.627 3054 A CB -0.789 18.224 19.000 0.022 0.000 0.818 3054 A HN 0.543 nan 8.150 nan 0.000 0.445 3055 S N -0.111 115.633 115.700 0.075 0.000 2.356 3055 S HA -0.114 4.356 4.470 0.000 0.000 0.223 3055 S C 1.816 176.489 174.600 0.123 0.000 1.032 3055 S CA 1.570 59.826 58.200 0.093 0.000 1.005 3055 S CB -0.478 62.775 63.200 0.087 0.000 0.867 3055 S HN 0.511 nan 8.310 nan 0.000 0.449 3056 L N 0.860 122.160 121.223 0.127 0.000 2.093 3056 L HA -0.030 4.310 4.340 0.000 0.000 0.208 3056 L C 2.420 179.380 176.870 0.151 0.000 1.085 3056 L CA 0.953 55.880 54.840 0.145 0.000 0.755 3056 L CB -0.540 41.597 42.059 0.129 0.000 0.904 3056 L HN 0.330 nan 8.230 nan 0.000 0.435 3057 M N -0.715 118.952 119.600 0.111 0.000 2.346 3057 M HA -0.205 4.275 4.480 0.000 0.000 0.263 3057 M C 2.015 178.371 176.300 0.094 0.000 1.064 3057 M CA 1.324 56.676 55.300 0.088 0.000 1.083 3057 M CB -0.201 32.442 32.600 0.072 0.000 1.399 3057 M HN 0.187 nan 8.290 nan 0.000 0.435 3058 E N 0.888 121.160 120.200 0.120 0.000 2.065 3058 E HA -0.066 4.284 4.350 0.000 0.000 0.191 3058 E C 1.569 178.281 176.600 0.187 0.000 0.960 3058 E CA 1.152 57.633 56.400 0.136 0.000 0.824 3058 E CB -0.049 29.739 29.700 0.148 0.000 0.793 3058 E HN 0.393 nan 8.360 nan 0.000 0.459 3059 E N -0.097 120.255 120.200 0.254 0.000 2.209 3059 E HA -0.141 4.209 4.350 0.000 0.000 0.196 3059 E C 1.850 178.607 176.600 0.263 0.000 0.993 3059 E CA 0.843 57.444 56.400 0.336 0.000 0.819 3059 E CB -0.266 29.692 29.700 0.430 0.000 0.745 3059 E HN 0.439 nan 8.360 nan 0.000 0.477 3060 G N 1.106 110.065 108.800 0.265 0.000 2.470 3060 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 3060 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 3060 G C 1.426 176.303 174.900 -0.038 0.000 1.121 3060 G CA 0.137 45.345 45.100 0.180 0.000 0.766 3060 G HN 0.151 nan 8.290 nan 0.000 0.553 3061 R N -0.294 120.120 120.500 -0.143 0.000 2.310 3061 R HA 0.129 4.469 4.340 0.000 0.000 0.202 3061 R C 0.437 176.427 176.300 -0.518 0.000 0.933 3061 R CA 0.225 56.130 56.100 -0.326 0.000 1.054 3061 R CB 0.128 30.193 30.300 -0.392 0.000 0.985 3061 R HN 0.376 nan 8.270 nan 0.000 0.489 3062 H N -0.622 118.398 119.070 -0.084 0.000 2.510 3062 H HA 0.173 4.729 4.556 0.000 0.000 0.266 3062 H C 1.155 176.360 175.328 -0.205 0.000 1.146 3062 H CA -0.109 55.873 56.048 -0.110 0.000 0.993 3062 H CB 0.827 30.544 29.762 -0.075 0.000 1.727 3062 H HN -0.064 nan 8.280 nan 0.000 0.590 3063 V N 0.131 119.920 119.914 -0.207 0.000 2.426 3063 V HA 0.046 4.166 4.120 0.000 0.000 0.242 3063 V C 0.978 176.976 176.094 -0.160 0.000 1.036 3063 V CA 1.052 63.171 62.300 -0.302 0.000 1.044 3063 V CB 0.396 31.977 31.823 -0.404 0.000 0.688 3063 V HN 0.134 nan 8.190 nan 0.000 0.462 3064 L N 0.107 121.263 121.223 -0.111 0.000 2.401 3064 L HA 0.558 4.898 4.340 0.000 0.000 0.266 3064 L C -0.060 176.783 176.870 -0.046 0.000 0.991 3064 L CA -0.294 54.505 54.840 -0.068 0.000 0.818 3064 L CB 2.350 44.373 42.059 -0.060 0.000 1.321 3064 L HN 0.254 nan 8.230 nan 0.000 0.413 3065 T N -2.386 112.152 114.554 -0.028 0.000 2.937 3065 T HA 0.348 4.698 4.350 0.000 0.000 0.283 3065 T C 0.854 175.548 174.700 -0.010 0.000 1.012 3065 T CA -0.690 61.402 62.100 -0.014 0.000 0.997 3065 T CB 1.725 70.591 68.868 -0.002 0.000 1.136 3065 T HN 0.640 nan 8.240 nan 0.000 0.551 3066 R N 0.468 120.965 120.500 -0.004 0.000 2.120 3066 R HA -0.095 4.245 4.340 0.000 0.000 0.234 3066 R C 2.037 178.338 176.300 0.000 0.000 1.123 3066 R CA 1.757 57.857 56.100 0.000 0.000 0.975 3066 R CB -0.158 30.144 30.300 0.003 0.000 0.866 3066 R HN 0.867 nan 8.270 nan 0.000 0.446 3067 E N -0.144 120.056 120.200 -0.001 0.000 2.489 3067 E HA -0.135 4.215 4.350 0.000 0.000 0.193 3067 E C 0.651 177.248 176.600 -0.004 0.000 1.057 3067 E CA 0.517 56.916 56.400 -0.002 0.000 0.866 3067 E CB 0.311 30.010 29.700 -0.001 0.000 0.916 3067 E HN 0.515 nan 8.360 nan 0.000 0.500 3068 Q N 0.739 120.534 119.800 -0.007 0.000 2.247 3068 Q HA 0.160 4.500 4.340 0.000 0.000 0.211 3068 Q C 0.623 176.618 176.000 -0.009 0.000 0.861 3068 Q CA 0.095 55.891 55.803 -0.011 0.000 0.949 3068 Q CB 1.565 30.292 28.738 -0.019 0.000 1.115 3068 Q HN 0.264 nan 8.270 nan 0.000 0.507 3069 V N -3.199 116.714 119.914 -0.003 0.000 3.074 3069 V HA 0.521 4.641 4.120 0.000 0.000 0.314 3069 V C -0.099 176.001 176.094 0.010 0.000 1.117 3069 V CA -1.316 60.987 62.300 0.004 0.000 1.014 3069 V CB 1.753 33.582 31.823 0.009 0.000 1.057 3069 V HN 0.023 nan 8.190 nan 0.000 0.438 3070 M N 1.651 121.261 119.600 0.017 0.000 2.219 3070 M HA 0.241 4.721 4.480 0.000 0.000 0.307 3070 M C 0.520 176.831 176.300 0.018 0.000 1.116 3070 M CA 0.360 55.671 55.300 0.017 0.000 1.181 3070 M CB 0.125 32.739 32.600 0.023 0.000 1.410 3070 M HN 0.954 nan 8.290 nan 0.000 0.454 3071 E N 0.144 120.351 120.200 0.013 0.000 2.384 3071 E HA 0.181 4.531 4.350 0.000 0.000 0.266 3071 E C 0.892 177.499 176.600 0.012 0.000 1.012 3071 E CA 0.867 57.273 56.400 0.010 0.000 0.901 3071 E CB 0.273 29.976 29.700 0.006 0.000 0.967 3071 E HN 0.766 nan 8.360 nan 0.000 0.435 3072 G N 2.713 111.519 108.800 0.011 0.000 2.268 3072 G HA2 -0.337 3.623 3.960 0.000 0.000 0.240 3072 G HA3 -0.337 3.623 3.960 0.000 0.000 0.240 3072 G C 0.948 175.860 174.900 0.020 0.000 1.010 3072 G CA 0.222 45.327 45.100 0.008 0.000 0.618 3072 G HN 0.500 nan 8.290 nan 0.000 0.516 3073 V N 2.156 122.093 119.914 0.039 0.000 2.287 3073 V HA -0.135 3.986 4.120 0.000 0.000 0.248 3073 V C 0.784 176.926 176.094 0.080 0.000 1.053 3073 V CA 2.949 65.297 62.300 0.079 0.000 1.027 3073 V CB -1.104 30.772 31.823 0.088 0.000 0.646 3073 V HN 0.422 nan 8.190 nan 0.000 0.447 3074 P HA -0.135 nan 4.420 nan 0.000 0.216 3074 P C 1.401 178.726 177.300 0.042 0.000 1.150 3074 P CA 1.244 64.368 63.100 0.040 0.000 0.837 3074 P CB 0.003 31.716 31.700 0.022 0.000 0.786 3075 E N -1.495 118.723 120.200 0.031 0.000 2.274 3075 E HA -0.027 4.323 4.350 0.000 0.000 0.194 3075 E C 1.771 178.384 176.600 0.021 0.000 0.996 3075 E CA 0.916 57.329 56.400 0.022 0.000 0.840 3075 E CB -0.753 28.952 29.700 0.008 0.000 0.772 3075 E HN 0.291 nan 8.360 nan 0.000 0.491 3076 M N -0.301 119.316 119.600 0.029 0.000 2.562 3076 M HA 0.095 4.575 4.480 0.000 0.000 0.257 3076 M C 0.061 176.423 176.300 0.103 0.000 1.099 3076 M CA 0.714 56.016 55.300 0.003 0.000 1.099 3076 M CB 0.445 33.003 32.600 -0.070 0.000 1.427 3076 M HN -0.055 nan 8.290 nan 0.000 0.489 3077 I N 1.478 122.126 120.570 0.130 0.000 2.697 3077 I HA 0.159 4.329 4.170 0.000 0.000 0.279 3077 I C -1.627 174.538 176.117 0.079 0.000 1.171 3077 I CA -1.384 60.000 61.300 0.140 0.000 1.135 3077 I CB 0.802 38.880 38.000 0.130 0.000 1.445 3077 I HN -0.083 nan 8.210 nan 0.000 0.541 3078 P HA -0.090 nan 4.420 nan 0.000 0.222 3078 P C -0.362 176.984 177.300 0.077 0.000 1.147 3078 P CA 1.309 64.450 63.100 0.069 0.000 0.790 3078 P CB -0.023 31.717 31.700 0.067 0.000 0.780 3079 D N -2.352 118.076 120.400 0.047 0.000 2.694 3079 D HA 0.470 5.110 4.640 0.000 0.000 0.260 3079 D C -1.272 175.013 176.300 -0.025 0.000 1.250 3079 D CA -0.787 53.203 54.000 -0.017 0.000 0.763 3079 D CB 0.412 41.170 40.800 -0.070 0.000 1.311 3079 D HN -0.177 nan 8.370 nan 0.000 0.420 3080 I N 0.206 120.738 120.570 -0.062 0.000 2.582 3080 I HA 0.352 4.522 4.170 0.000 0.000 0.292 3080 I C -0.980 175.109 176.117 -0.047 0.000 1.066 3080 I CA -0.640 60.639 61.300 -0.035 0.000 1.053 3080 I CB 2.004 39.992 38.000 -0.020 0.000 1.241 3080 I HN 0.341 nan 8.210 nan 0.000 0.421 3081 Q N 4.683 124.469 119.800 -0.023 0.000 2.347 3081 Q HA 0.769 5.109 4.340 0.000 0.000 0.271 3081 Q C -1.516 174.489 176.000 0.009 0.000 1.064 3081 Q CA -0.660 55.135 55.803 -0.014 0.000 0.800 3081 Q CB 3.714 32.443 28.738 -0.015 0.000 1.304 3081 Q HN 0.422 nan 8.270 nan 0.000 0.438 3082 V N 1.400 121.329 119.914 0.025 0.000 3.147 3082 V HA 0.407 4.527 4.120 0.000 0.000 0.299 3082 V C -1.759 174.372 176.094 0.062 0.000 1.302 3082 V CA -0.426 61.895 62.300 0.035 0.000 1.015 3082 V CB 2.572 34.413 31.823 0.031 0.000 1.086 3082 V HN 0.801 nan 8.190 nan 0.000 0.437 3083 E N 2.941 123.178 120.200 0.062 0.000 2.212 3083 E HA 0.841 5.191 4.350 0.000 0.000 0.268 3083 E C -0.717 175.931 176.600 0.080 0.000 0.902 3083 E CA -0.594 55.865 56.400 0.099 0.000 0.779 3083 E CB 2.358 32.101 29.700 0.073 0.000 1.172 3083 E HN 1.021 nan 8.360 nan 0.000 0.409 3084 A N 1.275 124.171 122.820 0.128 0.000 2.593 3084 A HA 0.548 4.868 4.320 0.000 0.000 0.290 3084 A C -0.818 176.796 177.584 0.049 0.000 1.126 3084 A CA -0.754 51.278 52.037 -0.008 0.000 0.695 3084 A CB 1.722 20.604 19.000 -0.196 0.000 1.290 3084 A HN 0.432 nan 8.150 nan 0.000 0.414 3085 T N 2.039 116.568 114.554 -0.042 0.000 2.782 3085 T HA 0.455 4.805 4.350 0.000 0.000 0.298 3085 T C -0.356 174.321 174.700 -0.038 0.000 0.944 3085 T CA 0.610 62.724 62.100 0.023 0.000 1.001 3085 T CB -1.023 67.841 68.868 -0.007 0.000 0.932 3085 T HN 0.313 nan 8.240 nan 0.000 0.524 3086 F N 3.234 123.169 119.950 -0.025 0.000 2.368 3086 F HA 0.290 4.817 4.527 0.000 0.000 0.308 3086 F C -1.028 174.760 175.800 -0.021 0.000 1.198 3086 F CA -2.414 55.570 58.000 -0.026 0.000 1.130 3086 F CB 0.305 39.292 39.000 -0.022 0.000 1.300 3086 F HN 0.342 nan 8.300 nan 0.000 0.537 3087 P HA -0.139 nan 4.420 nan 0.000 0.222 3087 P C 0.014 177.363 177.300 0.082 0.000 1.147 3087 P CA 1.317 64.469 63.100 0.086 0.000 0.790 3087 P CB -0.014 31.727 31.700 0.068 0.000 0.780 3088 D N -1.232 119.233 120.400 0.108 0.000 2.722 3088 D HA 0.276 4.916 4.640 0.000 0.000 0.239 3088 D C 0.862 177.198 176.300 0.060 0.000 1.249 3088 D CA -0.276 53.759 54.000 0.058 0.000 0.830 3088 D CB -0.544 40.270 40.800 0.022 0.000 1.025 3088 D HN 0.097 nan 8.370 nan 0.000 0.486 3089 G N 0.340 109.194 108.800 0.090 0.000 2.760 3089 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 3089 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 3089 G C -0.344 174.641 174.900 0.142 0.000 1.359 3089 G CA -0.440 44.710 45.100 0.083 0.000 0.861 3089 G HN 0.297 nan 8.290 nan 0.000 0.541 3090 S N 1.372 117.135 115.700 0.105 0.000 2.549 3090 S HA 0.520 4.990 4.470 0.000 0.000 0.283 3090 S C 0.281 174.935 174.600 0.091 0.000 1.320 3090 S CA 0.029 58.309 58.200 0.134 0.000 1.058 3090 S CB 1.025 64.270 63.200 0.074 0.000 0.882 3090 S HN 0.668 nan 8.310 nan 0.000 0.498 3091 K N 1.307 121.788 120.400 0.135 0.000 2.508 3091 K HA 0.457 4.777 4.320 0.000 0.000 0.260 3091 K C -1.209 175.410 176.600 0.033 0.000 0.949 3091 K CA -0.875 55.368 56.287 -0.073 0.000 0.834 3091 K CB 1.983 34.144 32.500 -0.565 0.000 1.365 3091 K HN 0.445 nan 8.250 nan 0.000 0.437 3092 L N 1.355 122.562 121.223 -0.027 0.000 2.289 3092 L HA 0.452 4.792 4.340 0.000 0.000 0.285 3092 L C -1.125 175.749 176.870 0.006 0.000 1.049 3092 L CA -0.448 54.401 54.840 0.016 0.000 0.804 3092 L CB 1.502 43.562 42.059 0.002 0.000 1.195 3092 L HN 0.314 nan 8.230 nan 0.000 0.428 3093 V N 4.015 123.961 119.914 0.053 0.000 2.448 3093 V HA 0.557 4.677 4.120 0.000 0.000 0.295 3093 V C -0.087 176.009 176.094 0.003 0.000 1.025 3093 V CA -0.439 61.890 62.300 0.049 0.000 0.859 3093 V CB 1.621 33.520 31.823 0.126 0.000 0.988 3093 V HN 0.866 nan 8.190 nan 0.000 0.431 3094 T N 4.328 118.857 114.554 -0.041 0.000 2.786 3094 T HA 0.549 4.899 4.350 0.000 0.000 0.283 3094 T C -0.392 174.188 174.700 -0.201 0.000 0.992 3094 T CA -0.403 61.609 62.100 -0.146 0.000 0.954 3094 T CB 1.524 70.278 68.868 -0.191 0.000 0.934 3094 T HN 0.360 nan 8.240 nan 0.000 0.440 3095 V N 4.901 124.696 119.914 -0.199 0.000 2.357 3095 V HA 0.328 4.448 4.120 0.000 0.000 0.284 3095 V C 0.011 175.976 176.094 -0.215 0.000 1.018 3095 V CA -0.989 61.233 62.300 -0.131 0.000 0.841 3095 V CB 0.613 32.417 31.823 -0.033 0.000 0.991 3095 V HN 0.833 nan 8.190 nan 0.000 0.437 3096 H N 5.092 124.167 119.070 0.008 0.000 2.580 3096 H HA 0.278 4.834 4.556 0.000 0.000 0.322 3096 H C 0.426 175.748 175.328 -0.010 0.000 1.082 3096 H CA -0.229 55.821 56.048 0.003 0.000 1.383 3096 H CB 0.836 30.600 29.762 0.004 0.000 1.450 3096 H HN 0.705 nan 8.280 nan 0.000 0.505 3097 N N 2.815 121.576 118.700 0.102 0.000 2.669 3097 N HA -0.144 4.596 4.740 0.000 0.000 0.266 3097 N C -1.710 173.802 175.510 0.003 0.000 1.024 3097 N CA 0.216 53.294 53.050 0.048 0.000 0.766 3097 N CB -0.564 37.950 38.487 0.046 0.000 0.898 3097 N HN 0.571 nan 8.380 nan 0.000 0.548 3098 P HA -0.128 nan 4.420 nan 0.000 0.218 3098 P C 0.720 177.980 177.300 -0.066 0.000 1.148 3098 P CA 1.161 64.232 63.100 -0.049 0.000 0.822 3098 P CB 0.389 32.068 31.700 -0.034 0.000 0.784 3099 I N 0.495 121.044 120.570 -0.034 0.000 2.321 3099 I HA 0.288 4.458 4.170 0.000 0.000 0.291 3099 I C 0.678 176.782 176.117 -0.021 0.000 0.998 3099 I CA -0.808 60.474 61.300 -0.030 0.000 1.227 3099 I CB 1.107 39.100 38.000 -0.011 0.000 1.368 3099 I HN -0.208 nan 8.210 nan 0.000 0.466 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 61.294 61.300 -0.010 0.000 1.566 3100 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494