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 1d1z_1_C DATA FIRST_RESID 3004 DATA SEQUENCE VAVYHGKISR ETGEKLLLAT GLDGSYLLRD SESVPGVYCL CVLYHGYIYT DATA SEQUENCE YRVSQTETGS WSAETAPGVH KRYFRKIKNL ISAFQKPDQG IVIPLQYPVE DATA SEQUENCE K 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 3004 V HA 0.000 nan 4.120 nan 0.000 0.244 3004 V C 0.000 176.048 176.094 -0.077 0.000 1.182 3004 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 3004 V CB 0.000 31.716 31.823 -0.178 0.000 1.184 3005 A N 3.139 125.913 122.820 -0.077 0.000 2.070 3005 A HA -0.026 4.293 4.320 -0.001 0.000 0.220 3005 A C 1.802 179.276 177.584 -0.184 0.000 1.159 3005 A CA 2.091 54.069 52.037 -0.098 0.000 0.656 3005 A CB -0.032 18.934 19.000 -0.056 0.000 0.800 3005 A HN 1.817 nan 8.150 nan 0.000 0.453 3006 V N -4.101 115.718 119.914 -0.159 0.000 3.623 3006 V HA 0.166 4.286 4.120 -0.001 0.000 0.271 3006 V C 0.757 176.674 176.094 -0.296 0.000 1.248 3006 V CA -0.023 62.162 62.300 -0.192 0.000 1.156 3006 V CB -1.520 30.210 31.823 -0.155 0.000 0.870 3006 V HN 0.425 nan 8.190 nan 0.000 0.453 3007 Y N 2.658 122.692 120.300 -0.443 0.000 2.365 3007 Y HA 0.539 5.089 4.550 -0.001 0.000 0.340 3007 Y C -0.191 175.360 175.900 -0.581 0.000 1.016 3007 Y CA -1.256 56.618 58.100 -0.377 0.000 1.196 3007 Y CB 0.150 38.441 38.460 -0.282 0.000 1.167 3007 Y HN 0.438 nan 8.280 nan 0.000 0.509 3008 H N 4.328 123.022 119.070 -0.626 0.000 2.792 3008 H HA 0.452 5.008 4.556 -0.001 0.000 0.298 3008 H C 0.393 175.287 175.328 -0.723 0.000 1.042 3008 H CA -0.419 55.279 56.048 -0.582 0.000 1.300 3008 H CB 1.008 30.627 29.762 -0.239 0.000 1.431 3008 H HN 0.948 nan 8.280 nan 0.000 0.496 3009 G N 1.237 109.546 108.800 -0.819 0.000 2.537 3009 G HA2 0.249 4.209 3.960 -0.001 0.000 0.273 3009 G HA3 0.249 4.209 3.960 -0.001 0.000 0.273 3009 G C -0.126 174.725 174.900 -0.080 0.000 1.189 3009 G CA -0.765 44.143 45.100 -0.321 0.000 0.881 3009 G HN 0.629 nan 8.290 nan 0.000 0.535 3010 K N -1.821 118.590 120.400 0.019 0.000 3.209 3010 K HA -0.223 4.096 4.320 -0.001 0.000 0.289 3010 K C 0.386 176.988 176.600 0.004 0.000 1.191 3010 K CA 1.385 57.684 56.287 0.020 0.000 0.851 3010 K CB -2.381 30.130 32.500 0.017 0.000 1.242 3010 K HN 0.849 nan 8.250 nan 0.000 0.480 3011 I N -2.379 118.193 120.570 0.003 0.000 2.603 3011 I HA 0.524 4.693 4.170 -0.001 0.000 0.300 3011 I C 0.713 176.839 176.117 0.014 0.000 1.017 3011 I CA -0.848 60.451 61.300 -0.001 0.000 1.098 3011 I CB 2.264 40.254 38.000 -0.018 0.000 1.279 3011 I HN 0.082 nan 8.210 nan 0.000 0.437 3012 S N 4.548 120.252 115.700 0.006 0.000 2.632 3012 S HA 0.332 4.802 4.470 -0.001 0.000 0.267 3012 S C 1.079 175.687 174.600 0.013 0.000 1.276 3012 S CA -0.450 57.756 58.200 0.010 0.000 0.998 3012 S CB 1.541 64.742 63.200 0.002 0.000 0.953 3012 S HN 0.946 nan 8.310 nan 0.000 0.547 3013 R N 0.736 121.246 120.500 0.016 0.000 2.096 3013 R HA -0.194 4.145 4.340 -0.001 0.000 0.240 3013 R C 2.107 178.409 176.300 0.004 0.000 1.139 3013 R CA 2.229 58.338 56.100 0.015 0.000 0.952 3013 R CB -0.584 29.721 30.300 0.009 0.000 0.854 3013 R HN 0.907 nan 8.270 nan 0.000 0.436 3014 E N -0.957 119.242 120.200 -0.003 0.000 2.058 3014 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 3014 E C 1.920 178.511 176.600 -0.015 0.000 0.997 3014 E CA 2.068 58.462 56.400 -0.010 0.000 0.801 3014 E CB -0.022 29.671 29.700 -0.012 0.000 0.746 3014 E HN 0.388 nan 8.360 nan 0.000 0.450 3015 T N -0.282 114.262 114.554 -0.016 0.000 2.708 3015 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 3015 T C 1.797 176.477 174.700 -0.032 0.000 1.037 3015 T CA 1.247 63.330 62.100 -0.028 0.000 1.146 3015 T CB -0.652 68.197 68.868 -0.032 0.000 0.865 3015 T HN 0.395 nan 8.240 nan 0.000 0.435 3016 G N 1.232 110.022 108.800 -0.017 0.000 2.446 3016 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 3016 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 3016 G C 1.477 176.377 174.900 -0.001 0.000 1.168 3016 G CA 0.769 45.865 45.100 -0.007 0.000 0.771 3016 G HN 0.527 nan 8.290 nan 0.000 0.551 3017 E N 0.232 120.433 120.200 0.002 0.000 2.106 3017 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 3017 E C 2.512 179.107 176.600 -0.008 0.000 0.984 3017 E CA 0.636 57.038 56.400 0.004 0.000 0.806 3017 E CB -0.077 29.621 29.700 -0.003 0.000 0.750 3017 E HN 0.353 nan 8.360 nan 0.000 0.458 3018 K N 0.609 120.998 120.400 -0.019 0.000 2.057 3018 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 3018 K C 2.234 178.817 176.600 -0.028 0.000 1.049 3018 K CA 0.777 57.048 56.287 -0.026 0.000 0.931 3018 K CB -0.168 32.314 32.500 -0.030 0.000 0.714 3018 K HN 0.029 nan 8.250 nan 0.000 0.440 3019 L N 1.530 122.731 121.223 -0.035 0.000 2.017 3019 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 3019 L C 1.901 178.756 176.870 -0.024 0.000 1.073 3019 L CA 1.542 56.353 54.840 -0.047 0.000 0.745 3019 L CB -0.438 41.572 42.059 -0.082 0.000 0.894 3019 L HN 0.127 nan 8.230 nan 0.000 0.432 3020 L N -1.257 119.966 121.223 0.000 0.000 2.017 3020 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 3020 L C 2.533 179.423 176.870 0.032 0.000 1.073 3020 L CA 1.362 56.223 54.840 0.034 0.000 0.745 3020 L CB -0.569 41.533 42.059 0.072 0.000 0.894 3020 L HN 0.292 nan 8.230 nan 0.000 0.432 3021 L N -0.433 120.799 121.223 0.016 0.000 2.079 3021 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 3021 L C 2.827 179.695 176.870 -0.003 0.000 1.081 3021 L CA 1.119 55.962 54.840 0.005 0.000 0.752 3021 L CB -0.746 41.302 42.059 -0.018 0.000 0.896 3021 L HN 0.252 nan 8.230 nan 0.000 0.433 3022 A N 0.097 122.910 122.820 -0.012 0.000 1.972 3022 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 3022 A C 2.471 180.045 177.584 -0.016 0.000 1.169 3022 A CA 2.124 54.150 52.037 -0.019 0.000 0.635 3022 A CB -0.937 18.047 19.000 -0.027 0.000 0.810 3022 A HN 0.536 nan 8.150 nan 0.000 0.446 3023 T N -3.434 111.116 114.554 -0.007 0.000 2.867 3023 T HA 0.207 4.556 4.350 -0.001 0.000 0.268 3023 T C 1.688 176.384 174.700 -0.006 0.000 1.057 3023 T CA 1.444 63.538 62.100 -0.010 0.000 1.136 3023 T CB -0.878 67.993 68.868 0.004 0.000 0.874 3023 T HN 1.753 nan 8.240 nan 0.000 0.466 3024 G N 1.308 110.117 108.800 0.015 0.000 2.187 3024 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.261 3024 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.261 3024 G C -0.084 174.838 174.900 0.037 0.000 1.000 3024 G CA 0.524 45.637 45.100 0.020 0.000 0.718 3024 G HN 0.689 nan 8.290 nan 0.000 0.519 3025 L N 0.677 121.935 121.223 0.057 0.000 2.313 3025 L HA 0.380 4.719 4.340 -0.001 0.000 0.283 3025 L C -0.364 176.629 176.870 0.204 0.000 1.013 3025 L CA -1.263 53.629 54.840 0.085 0.000 0.816 3025 L CB 1.311 43.360 42.059 -0.017 0.000 1.236 3025 L HN -0.070 nan 8.230 nan 0.000 0.419 3026 D N 2.566 123.109 120.400 0.238 0.000 2.493 3026 D HA 0.214 4.853 4.640 -0.001 0.000 0.240 3026 D C 1.155 177.666 176.300 0.351 0.000 1.142 3026 D CA 1.440 55.623 54.000 0.305 0.000 0.872 3026 D CB 1.222 42.217 40.800 0.325 0.000 1.173 3026 D HN 0.859 nan 8.370 nan 0.000 0.467 3027 G N 1.694 110.675 108.800 0.302 0.000 2.176 3027 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 3027 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 3027 G C 0.530 175.655 174.900 0.375 0.000 0.979 3027 G CA 0.253 45.498 45.100 0.242 0.000 0.641 3027 G HN 0.534 nan 8.290 nan 0.000 0.530 3028 S N 0.222 116.163 115.700 0.401 0.000 2.560 3028 S HA 0.570 5.040 4.470 -0.001 0.000 0.284 3028 S C -0.152 174.665 174.600 0.361 0.000 1.327 3028 S CA 0.716 59.127 58.200 0.352 0.000 1.055 3028 S CB 0.365 63.696 63.200 0.218 0.000 0.868 3028 S HN 1.224 nan 8.310 nan 0.000 0.506 3029 Y N 0.596 120.975 120.300 0.131 0.000 2.609 3029 Y HA 0.761 5.311 4.550 -0.001 0.000 0.336 3029 Y C -1.323 174.641 175.900 0.107 0.000 1.129 3029 Y CA -1.656 56.508 58.100 0.108 0.000 1.040 3029 Y CB 0.696 39.203 38.460 0.077 0.000 1.310 3029 Y HN 0.493 nan 8.280 nan 0.000 0.460 3030 L N 0.600 121.941 121.223 0.196 0.000 2.600 3030 L HA 0.838 5.177 4.340 -0.001 0.000 0.257 3030 L C -2.197 174.801 176.870 0.213 0.000 1.048 3030 L CA -1.223 53.700 54.840 0.139 0.000 0.869 3030 L CB 1.765 43.924 42.059 0.167 0.000 1.482 3030 L HN 0.767 nan 8.230 nan 0.000 0.408 3031 L N 1.374 122.714 121.223 0.194 0.000 2.333 3031 L HA 0.858 5.198 4.340 -0.001 0.000 0.280 3031 L C -0.303 176.752 176.870 0.310 0.000 1.004 3031 L CA -0.027 54.948 54.840 0.225 0.000 0.820 3031 L CB 1.202 43.352 42.059 0.152 0.000 1.247 3031 L HN 0.948 nan 8.230 nan 0.000 0.416 3032 R N 1.489 122.186 120.500 0.328 0.000 2.905 3032 R HA 0.650 4.989 4.340 -0.001 0.000 0.260 3032 R C -1.277 175.296 176.300 0.454 0.000 1.086 3032 R CA -1.041 55.253 56.100 0.324 0.000 0.978 3032 R CB 0.824 31.230 30.300 0.177 0.000 1.215 3032 R HN 0.329 nan 8.270 nan 0.000 0.480 3033 D N 1.151 121.773 120.400 0.369 0.000 2.389 3033 D HA 0.028 4.668 4.640 -0.001 0.000 0.247 3033 D C -0.278 176.077 176.300 0.091 0.000 1.128 3033 D CA 0.234 54.360 54.000 0.211 0.000 0.884 3033 D CB 1.456 42.343 40.800 0.145 0.000 1.194 3033 D HN 0.449 nan 8.370 nan 0.000 0.441 3034 S N 1.215 116.919 115.700 0.006 0.000 2.533 3034 S HA -0.013 4.456 4.470 -0.001 0.000 0.282 3034 S C 1.048 175.648 174.600 -0.001 0.000 1.304 3034 S CA -0.261 57.945 58.200 0.011 0.000 1.063 3034 S CB 0.433 63.626 63.200 -0.012 0.000 0.881 3034 S HN 0.273 nan 8.310 nan 0.000 0.493 3035 E N 2.908 123.115 120.200 0.012 0.000 2.442 3035 E HA 0.002 4.352 4.350 -0.001 0.000 0.195 3035 E C 1.506 178.106 176.600 0.000 0.000 1.030 3035 E CA 0.303 56.707 56.400 0.006 0.000 0.869 3035 E CB 0.136 29.842 29.700 0.010 0.000 0.857 3035 E HN 0.584 nan 8.360 nan 0.000 0.505 3036 S N 0.234 115.934 115.700 -0.000 0.000 2.421 3036 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 3036 S C 0.685 175.281 174.600 -0.006 0.000 1.035 3036 S CA 0.359 58.559 58.200 -0.001 0.000 0.953 3036 S CB 0.665 63.867 63.200 0.002 0.000 0.810 3036 S HN -0.066 nan 8.310 nan 0.000 0.497 3037 V N 3.397 123.303 119.914 -0.013 0.000 2.398 3037 V HA 0.349 4.468 4.120 -0.001 0.000 0.282 3037 V C -2.827 173.241 176.094 -0.043 0.000 1.014 3037 V CA -2.204 60.084 62.300 -0.021 0.000 0.838 3037 V CB 1.141 32.956 31.823 -0.014 0.000 1.018 3037 V HN 0.049 nan 8.190 nan 0.000 0.432 3038 P HA 0.150 nan 4.420 nan 0.000 0.261 3038 P C 1.142 178.390 177.300 -0.087 0.000 1.173 3038 P CA 1.722 64.789 63.100 -0.056 0.000 0.760 3038 P CB 0.547 32.229 31.700 -0.030 0.000 0.783 3039 G N 0.938 109.646 108.800 -0.153 0.000 2.179 3039 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 3039 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 3039 G C 0.199 174.921 174.900 -0.297 0.000 0.977 3039 G CA 0.005 44.984 45.100 -0.202 0.000 0.641 3039 G HN 0.546 nan 8.290 nan 0.000 0.533 3040 V N 0.056 119.810 119.914 -0.268 0.000 2.837 3040 V HA 0.774 4.893 4.120 -0.001 0.000 0.310 3040 V C 0.210 176.097 176.094 -0.344 0.000 1.059 3040 V CA -0.738 61.465 62.300 -0.161 0.000 1.004 3040 V CB 1.418 33.229 31.823 -0.020 0.000 1.045 3040 V HN 0.246 nan 8.190 nan 0.000 0.465 3041 Y N 0.109 120.502 120.300 0.155 0.000 2.630 3041 Y HA 0.632 5.182 4.550 -0.001 0.000 0.337 3041 Y C -0.042 175.927 175.900 0.115 0.000 1.051 3041 Y CA -0.781 57.401 58.100 0.137 0.000 1.121 3041 Y CB 1.711 40.235 38.460 0.106 0.000 1.299 3041 Y HN 0.476 nan 8.280 nan 0.000 0.498 3042 C N 2.386 121.860 119.300 0.289 0.000 2.364 3042 C HA 0.471 4.930 4.460 -0.001 0.000 0.324 3042 C C -0.721 174.380 174.990 0.185 0.000 1.234 3042 C CA -0.865 58.264 59.018 0.186 0.000 1.417 3042 C CB 0.328 28.145 27.740 0.128 0.000 2.101 3042 C HN 0.597 nan 8.230 nan 0.000 0.466 3043 L N 4.353 125.670 121.223 0.157 0.000 2.278 3043 L HA 0.537 4.877 4.340 -0.001 0.000 0.287 3043 L C -0.425 176.558 176.870 0.188 0.000 1.072 3043 L CA 0.337 55.266 54.840 0.149 0.000 0.819 3043 L CB -0.155 41.935 42.059 0.051 0.000 1.176 3043 L HN 0.799 nan 8.230 nan 0.000 0.435 3044 C N 4.909 124.325 119.300 0.194 0.000 2.345 3044 C HA 0.766 5.226 4.460 -0.001 0.000 0.323 3044 C C -0.229 174.905 174.990 0.240 0.000 1.276 3044 C CA -0.993 58.130 59.018 0.175 0.000 1.543 3044 C CB 0.921 28.740 27.740 0.132 0.000 2.211 3044 C HN 0.610 nan 8.230 nan 0.000 0.493 3045 V N 4.420 124.493 119.914 0.266 0.000 2.588 3045 V HA 0.438 4.557 4.120 -0.001 0.000 0.304 3045 V C -0.374 175.924 176.094 0.339 0.000 1.042 3045 V CA -0.531 61.952 62.300 0.304 0.000 0.877 3045 V CB 1.625 33.619 31.823 0.285 0.000 0.996 3045 V HN 0.699 nan 8.190 nan 0.000 0.425 3046 L N 5.107 126.515 121.223 0.308 0.000 2.305 3046 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 3046 L C -0.996 176.113 176.870 0.398 0.000 1.085 3046 L CA 0.118 55.152 54.840 0.323 0.000 0.813 3046 L CB 0.588 42.786 42.059 0.232 0.000 1.157 3046 L HN 0.727 nan 8.230 nan 0.000 0.436 3047 Y N 4.125 124.604 120.300 0.298 0.000 2.358 3047 Y HA 0.255 4.804 4.550 -0.001 0.000 0.324 3047 Y C -0.072 176.027 175.900 0.332 0.000 1.123 3047 Y CA -0.729 57.470 58.100 0.166 0.000 1.067 3047 Y CB 0.588 38.993 38.460 -0.090 0.000 1.230 3047 Y HN 0.860 nan 8.280 nan 0.000 0.429 3048 H N 4.259 123.170 119.070 -0.264 0.000 2.655 3048 H HA -0.244 4.312 4.556 -0.001 0.000 0.313 3048 H C 1.285 176.656 175.328 0.071 0.000 1.141 3048 H CA 1.038 56.969 56.048 -0.194 0.000 1.138 3048 H CB -0.949 28.565 29.762 -0.414 0.000 1.446 3048 H HN 1.249 nan 8.280 nan 0.000 0.415 3049 G N -1.479 107.427 108.800 0.176 0.000 2.195 3049 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.246 3049 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.246 3049 G C -0.260 174.588 174.900 -0.088 0.000 0.984 3049 G CA 0.380 45.493 45.100 0.023 0.000 0.633 3049 G HN 0.494 nan 8.290 nan 0.000 0.525 3050 Y N 0.290 120.669 120.300 0.131 0.000 2.468 3050 Y HA 0.696 5.246 4.550 -0.001 0.000 0.342 3050 Y C 0.555 176.517 175.900 0.102 0.000 1.021 3050 Y CA -1.421 56.713 58.100 0.057 0.000 1.079 3050 Y CB 1.279 39.726 38.460 -0.023 0.000 1.226 3050 Y HN 0.003 nan 8.280 nan 0.000 0.460 3051 I N 3.396 124.031 120.570 0.109 0.000 2.342 3051 I HA 0.143 4.312 4.170 -0.001 0.000 0.291 3051 I C -0.848 175.207 176.117 -0.103 0.000 1.010 3051 I CA -1.150 60.208 61.300 0.097 0.000 1.308 3051 I CB 0.072 38.096 38.000 0.040 0.000 1.400 3051 I HN 0.520 nan 8.210 nan 0.000 0.488 3052 Y N 3.789 124.100 120.300 0.019 0.000 2.331 3052 Y HA 0.392 4.942 4.550 -0.001 0.000 0.338 3052 Y C 0.555 176.228 175.900 -0.377 0.000 0.992 3052 Y CA -0.485 57.499 58.100 -0.194 0.000 1.121 3052 Y CB 1.734 40.115 38.460 -0.131 0.000 1.184 3052 Y HN 0.407 nan 8.280 nan 0.000 0.469 3053 T N 4.226 118.528 114.554 -0.419 0.000 2.815 3053 T HA 0.422 4.771 4.350 -0.001 0.000 0.289 3053 T C -1.261 173.181 174.700 -0.430 0.000 1.000 3053 T CA -0.732 61.195 62.100 -0.289 0.000 0.958 3053 T CB -0.040 68.751 68.868 -0.127 0.000 0.944 3053 T HN 0.314 nan 8.240 nan 0.000 0.442 3054 Y N 2.124 122.441 120.300 0.028 0.000 2.328 3054 Y HA 0.471 5.020 4.550 -0.001 0.000 0.337 3054 Y C 0.882 176.782 175.900 0.001 0.000 0.966 3054 Y CA -1.423 56.669 58.100 -0.014 0.000 1.136 3054 Y CB 1.042 39.438 38.460 -0.108 0.000 1.170 3054 Y HN 0.219 nan 8.280 nan 0.000 0.470 3055 R N 2.260 122.848 120.500 0.147 0.000 2.491 3055 R HA 0.362 4.702 4.340 -0.001 0.000 0.283 3055 R C -0.981 175.409 176.300 0.149 0.000 1.072 3055 R CA -0.420 55.758 56.100 0.130 0.000 1.048 3055 R CB 1.108 31.466 30.300 0.098 0.000 0.983 3055 R HN 0.419 nan 8.270 nan 0.000 0.450 3056 V N 2.725 122.761 119.914 0.204 0.000 2.444 3056 V HA 0.329 4.449 4.120 -0.001 0.000 0.294 3056 V C -0.149 176.191 176.094 0.410 0.000 1.022 3056 V CA -0.454 62.009 62.300 0.272 0.000 0.850 3056 V CB 1.736 33.697 31.823 0.232 0.000 0.992 3056 V HN 0.992 nan 8.190 nan 0.000 0.426 3057 S N 3.806 119.724 115.700 0.364 0.000 2.627 3057 S HA 0.720 5.190 4.470 -0.001 0.000 0.283 3057 S C -1.024 173.581 174.600 0.008 0.000 1.127 3057 S CA -0.837 57.516 58.200 0.255 0.000 0.863 3057 S CB 2.234 65.504 63.200 0.116 0.000 1.121 3057 S HN 0.686 nan 8.310 nan 0.000 0.479 3058 Q N 0.994 120.534 119.800 -0.434 0.000 2.274 3058 Q HA 0.546 4.885 4.340 -0.001 0.000 0.260 3058 Q C -0.033 175.749 176.000 -0.363 0.000 0.974 3058 Q CA -0.669 54.626 55.803 -0.847 0.000 0.876 3058 Q CB 1.524 29.276 28.738 -1.644 0.000 1.297 3058 Q HN 0.912 nan 8.270 nan 0.000 0.446 3059 T N -0.462 113.936 114.554 -0.260 0.000 2.732 3059 T HA 0.035 4.384 4.350 -0.001 0.000 0.287 3059 T C 1.357 175.966 174.700 -0.151 0.000 0.993 3059 T CA 0.048 62.062 62.100 -0.143 0.000 0.966 3059 T CB 0.555 69.350 68.868 -0.121 0.000 1.047 3059 T HN 0.800 nan 8.240 nan 0.000 0.527 3060 E N 0.669 120.804 120.200 -0.108 0.000 2.136 3060 E HA -0.269 4.080 4.350 -0.001 0.000 0.202 3060 E C 1.427 177.973 176.600 -0.090 0.000 1.019 3060 E CA 2.316 58.664 56.400 -0.087 0.000 0.819 3060 E CB -1.257 28.398 29.700 -0.075 0.000 0.739 3060 E HN 0.870 nan 8.360 nan 0.000 0.458 3061 T N -4.373 110.119 114.554 -0.104 0.000 3.132 3061 T HA 0.563 4.912 4.350 -0.001 0.000 0.274 3061 T C 1.137 175.780 174.700 -0.095 0.000 1.011 3061 T CA 0.211 62.258 62.100 -0.088 0.000 0.899 3061 T CB 0.789 69.605 68.868 -0.087 0.000 1.089 3061 T HN 0.460 nan 8.240 nan 0.000 0.543 3062 G N 0.905 109.619 108.800 -0.145 0.000 2.179 3062 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 3062 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 3062 G C 0.088 174.848 174.900 -0.232 0.000 0.990 3062 G CA -0.129 44.865 45.100 -0.177 0.000 0.646 3062 G HN 0.646 nan 8.290 nan 0.000 0.517 3063 S N -0.387 115.205 115.700 -0.180 0.000 2.616 3063 S HA 0.655 5.124 4.470 -0.001 0.000 0.277 3063 S C -0.304 174.220 174.600 -0.127 0.000 1.234 3063 S CA -0.323 57.853 58.200 -0.041 0.000 1.028 3063 S CB 0.829 64.074 63.200 0.074 0.000 0.988 3063 S HN 0.339 nan 8.310 nan 0.000 0.522 3064 W N 1.675 123.137 121.300 0.270 0.000 2.496 3064 W HA 0.576 5.236 4.660 -0.001 0.000 0.327 3064 W C 0.430 177.133 176.519 0.307 0.000 1.086 3064 W CA -0.314 57.187 57.345 0.260 0.000 1.222 3064 W CB 1.170 30.751 29.460 0.201 0.000 1.304 3064 W HN 0.719 nan 8.180 nan 0.000 0.547 3065 S N 1.148 117.101 115.700 0.421 0.000 2.607 3065 S HA 0.896 5.365 4.470 -0.001 0.000 0.273 3065 S C -1.098 173.611 174.600 0.182 0.000 1.148 3065 S CA -1.193 57.127 58.200 0.200 0.000 0.833 3065 S CB 1.542 64.549 63.200 -0.322 0.000 1.130 3065 S HN 0.762 nan 8.310 nan 0.000 0.470 3066 A N 0.777 123.670 122.820 0.121 0.000 2.324 3066 A HA 0.708 5.028 4.320 -0.001 0.000 0.330 3066 A C -0.367 177.232 177.584 0.025 0.000 1.165 3066 A CA -0.787 51.259 52.037 0.014 0.000 0.813 3066 A CB 0.468 19.296 19.000 -0.286 0.000 1.197 3066 A HN 0.836 nan 8.150 nan 0.000 0.484 3067 E N 1.692 121.926 120.200 0.057 0.000 2.129 3067 E HA 0.345 4.695 4.350 -0.001 0.000 0.283 3067 E C 0.612 177.277 176.600 0.108 0.000 1.080 3067 E CA 0.005 56.450 56.400 0.075 0.000 0.867 3067 E CB 0.769 30.524 29.700 0.092 0.000 1.056 3067 E HN 0.781 nan 8.360 nan 0.000 0.404 3068 T N -0.539 114.059 114.554 0.073 0.000 2.769 3068 T HA 0.657 5.007 4.350 -0.001 0.000 0.258 3068 T C 0.433 175.193 174.700 0.100 0.000 1.008 3068 T CA -0.789 61.345 62.100 0.056 0.000 1.021 3068 T CB 0.487 69.362 68.868 0.013 0.000 1.788 3068 T HN 0.355 nan 8.240 nan 0.000 0.577 3069 A N 1.970 124.835 122.820 0.075 0.000 2.462 3069 A HA 0.572 4.892 4.320 -0.001 0.000 0.243 3069 A C -2.357 175.259 177.584 0.054 0.000 1.076 3069 A CA -1.186 50.896 52.037 0.074 0.000 0.773 3069 A CB -1.119 17.913 19.000 0.053 0.000 1.010 3069 A HN 0.659 nan 8.150 nan 0.000 0.493 3070 P HA 0.292 nan 4.420 nan 0.000 0.267 3070 P C 1.092 178.412 177.300 0.034 0.000 1.200 3070 P CA 1.669 64.792 63.100 0.039 0.000 0.772 3070 P CB 0.662 32.384 31.700 0.037 0.000 0.855 3071 G N 0.424 109.243 108.800 0.031 0.000 2.258 3071 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.233 3071 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.233 3071 G C 0.065 174.989 174.900 0.040 0.000 1.006 3071 G CA -0.104 45.016 45.100 0.033 0.000 0.620 3071 G HN 0.549 nan 8.290 nan 0.000 0.511 3072 V N 3.103 123.038 119.914 0.036 0.000 2.555 3072 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 3072 V C 1.005 177.130 176.094 0.050 0.000 1.044 3072 V CA -0.612 61.713 62.300 0.042 0.000 1.026 3072 V CB 1.325 33.167 31.823 0.032 0.000 0.981 3072 V HN 0.420 nan 8.190 nan 0.000 0.480 3073 H N 5.634 124.700 119.070 -0.007 0.000 2.955 3073 H HA 0.131 4.687 4.556 -0.001 0.000 0.290 3073 H C 0.268 175.585 175.328 -0.019 0.000 1.047 3073 H CA -0.148 55.896 56.048 -0.006 0.000 1.484 3073 H CB 0.423 30.176 29.762 -0.014 0.000 1.501 3073 H HN 0.636 nan 8.280 nan 0.000 0.521 3074 K N 5.648 125.787 120.400 -0.435 0.000 2.379 3074 K HA 0.125 4.444 4.320 -0.001 0.000 0.284 3074 K C -0.224 176.156 176.600 -0.366 0.000 1.044 3074 K CA -0.357 55.738 56.287 -0.320 0.000 0.974 3074 K CB 0.524 32.841 32.500 -0.305 0.000 0.962 3074 K HN 0.639 nan 8.250 nan 0.000 0.474 3075 R N 3.070 123.418 120.500 -0.255 0.000 2.540 3075 R HA 0.295 4.634 4.340 -0.001 0.000 0.287 3075 R C -0.989 174.995 176.300 -0.527 0.000 0.980 3075 R CA -0.658 55.269 56.100 -0.288 0.000 0.966 3075 R CB 0.912 31.081 30.300 -0.217 0.000 1.106 3075 R HN 0.476 nan 8.270 nan 0.000 0.480 3076 Y N 1.063 121.126 120.300 -0.395 0.000 2.485 3076 Y HA 0.481 5.031 4.550 -0.001 0.000 0.345 3076 Y C -0.614 174.964 175.900 -0.537 0.000 0.998 3076 Y CA -0.699 57.261 58.100 -0.234 0.000 1.059 3076 Y CB 1.582 39.980 38.460 -0.105 0.000 1.234 3076 Y HN 0.380 nan 8.280 nan 0.000 0.461 3077 F N 0.596 120.733 119.950 0.311 0.000 2.561 3077 F HA 0.495 5.022 4.527 -0.001 0.000 0.313 3077 F C 0.721 176.717 175.800 0.326 0.000 1.126 3077 F CA -1.188 56.964 58.000 0.254 0.000 0.918 3077 F CB 2.042 41.166 39.000 0.206 0.000 1.199 3077 F HN 0.381 nan 8.300 nan 0.000 0.444 3078 R N 0.754 121.482 120.500 0.381 0.000 2.115 3078 R HA 0.072 4.412 4.340 -0.001 0.000 0.226 3078 R C -0.268 176.281 176.300 0.415 0.000 1.100 3078 R CA 0.852 57.148 56.100 0.327 0.000 0.980 3078 R CB 0.065 30.477 30.300 0.186 0.000 0.875 3078 R HN 0.441 nan 8.270 nan 0.000 0.445 3079 K N 0.298 120.891 120.400 0.321 0.000 2.345 3079 K HA 0.162 4.481 4.320 -0.001 0.000 0.255 3079 K C 0.135 176.696 176.600 -0.066 0.000 0.934 3079 K CA -0.457 55.905 56.287 0.126 0.000 0.801 3079 K CB 2.282 34.820 32.500 0.064 0.000 1.137 3079 K HN -0.175 nan 8.250 nan 0.000 0.424 3080 I N 3.291 123.591 120.570 -0.449 0.000 2.361 3080 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 3080 I C 1.459 177.346 176.117 -0.383 0.000 1.133 3080 I CA 1.775 62.672 61.300 -0.672 0.000 1.413 3080 I CB 0.019 37.319 38.000 -1.168 0.000 1.073 3080 I HN 0.555 nan 8.210 nan 0.000 0.424 3081 K N 0.162 120.407 120.400 -0.258 0.000 2.209 3081 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 3081 K C 1.620 178.126 176.600 -0.157 0.000 1.048 3081 K CA 1.270 57.452 56.287 -0.174 0.000 0.940 3081 K CB -0.361 32.072 32.500 -0.111 0.000 0.729 3081 K HN 0.368 nan 8.250 nan 0.000 0.451 3082 N N 1.236 119.858 118.700 -0.131 0.000 2.300 3082 N HA -0.078 4.662 4.740 -0.001 0.000 0.179 3082 N C 1.727 176.964 175.510 -0.454 0.000 1.016 3082 N CA 0.524 53.512 53.050 -0.103 0.000 0.876 3082 N CB -0.097 38.468 38.487 0.129 0.000 0.979 3082 N HN 0.141 nan 8.380 nan 0.000 0.432 3083 L N 0.723 121.509 121.223 -0.728 0.000 2.012 3083 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 3083 L C 1.810 178.383 176.870 -0.496 0.000 1.073 3083 L CA 1.208 55.321 54.840 -1.212 0.000 0.748 3083 L CB -0.156 41.514 42.059 -0.648 0.000 0.891 3083 L HN -0.003 nan 8.230 nan 0.000 0.431 3084 I N -0.526 119.863 120.570 -0.302 0.000 2.226 3084 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 3084 I C 2.640 178.663 176.117 -0.158 0.000 1.100 3084 I CA 1.367 62.565 61.300 -0.170 0.000 1.374 3084 I CB -1.283 36.654 38.000 -0.105 0.000 1.057 3084 I HN 0.273 nan 8.210 nan 0.000 0.413 3085 S N 1.021 116.623 115.700 -0.164 0.000 2.370 3085 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 3085 S C 2.227 176.735 174.600 -0.153 0.000 1.033 3085 S CA 1.373 59.497 58.200 -0.126 0.000 1.011 3085 S CB -0.280 62.868 63.200 -0.087 0.000 0.852 3085 S HN 0.556 nan 8.310 nan 0.000 0.457 3086 A N 0.420 123.106 122.820 -0.224 0.000 1.933 3086 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 3086 A C 1.646 179.008 177.584 -0.370 0.000 1.175 3086 A CA 1.183 53.065 52.037 -0.260 0.000 0.628 3086 A CB -0.740 18.113 19.000 -0.245 0.000 0.814 3086 A HN 0.521 nan 8.150 nan 0.000 0.444 3087 F N 0.042 119.839 119.950 -0.256 0.000 2.811 3087 F HA 0.029 4.556 4.527 -0.001 0.000 0.301 3087 F C 2.174 177.801 175.800 -0.288 0.000 1.151 3087 F CA 0.599 58.436 58.000 -0.272 0.000 1.412 3087 F CB 0.027 38.830 39.000 -0.329 0.000 1.113 3087 F HN 0.310 nan 8.300 nan 0.000 0.579 3088 Q N -0.172 119.539 119.800 -0.148 0.000 2.472 3088 Q HA -0.033 4.306 4.340 -0.001 0.000 0.208 3088 Q C 0.178 176.095 176.000 -0.139 0.000 0.958 3088 Q CA 0.618 56.324 55.803 -0.162 0.000 0.932 3088 Q CB 0.171 28.826 28.738 -0.137 0.000 1.007 3088 Q HN 0.198 nan 8.270 nan 0.000 0.508 3089 K N 0.793 121.106 120.400 -0.146 0.000 2.123 3089 K HA 0.312 4.632 4.320 -0.001 0.000 0.248 3089 K C -2.424 174.098 176.600 -0.131 0.000 0.969 3089 K CA -2.147 54.062 56.287 -0.129 0.000 0.882 3089 K CB 0.616 33.039 32.500 -0.129 0.000 1.080 3089 K HN -0.187 nan 8.250 nan 0.000 0.441 3090 P HA 0.118 nan 4.420 nan 0.000 0.277 3090 P C -0.916 176.318 177.300 -0.110 0.000 1.271 3090 P CA -0.082 62.955 63.100 -0.106 0.000 0.795 3090 P CB 0.323 31.973 31.700 -0.084 0.000 1.101 3091 D N -0.940 119.399 120.400 -0.100 0.000 2.800 3091 D HA -0.115 4.525 4.640 -0.001 0.000 0.232 3091 D C 0.409 176.646 176.300 -0.105 0.000 1.137 3091 D CA 0.617 54.564 54.000 -0.088 0.000 0.718 3091 D CB -1.114 39.642 40.800 -0.072 0.000 1.084 3091 D HN 0.438 nan 8.370 nan 0.000 0.432 3092 Q N -0.936 118.788 119.800 -0.127 0.000 2.247 3092 Q HA 0.344 4.684 4.340 -0.001 0.000 0.211 3092 Q C 1.790 177.775 176.000 -0.025 0.000 0.861 3092 Q CA 0.936 56.630 55.803 -0.181 0.000 0.949 3092 Q CB 1.290 29.747 28.738 -0.469 0.000 1.115 3092 Q HN 0.555 nan 8.270 nan 0.000 0.507 3093 G N 1.687 110.473 108.800 -0.023 0.000 2.184 3093 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.206 3093 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.206 3093 G C 0.295 175.137 174.900 -0.097 0.000 0.995 3093 G CA 0.265 45.357 45.100 -0.014 0.000 0.651 3093 G HN 0.391 nan 8.290 nan 0.000 0.511 3094 I N -2.390 118.078 120.570 -0.170 0.000 3.076 3094 I HA 0.807 4.976 4.170 -0.001 0.000 0.313 3094 I C 1.516 177.483 176.117 -0.250 0.000 1.053 3094 I CA -1.038 60.035 61.300 -0.380 0.000 1.048 3094 I CB 1.628 39.197 38.000 -0.718 0.000 1.264 3094 I HN -0.054 nan 8.210 nan 0.000 0.498 3095 V N 2.037 121.784 119.914 -0.278 0.000 2.548 3095 V HA 0.117 4.236 4.120 -0.001 0.000 0.249 3095 V C 0.452 176.147 176.094 -0.666 0.000 1.055 3095 V CA 1.602 63.589 62.300 -0.522 0.000 1.065 3095 V CB -0.012 31.256 31.823 -0.926 0.000 0.681 3095 V HN 0.641 nan 8.190 nan 0.000 0.462 3096 I N -0.868 119.384 120.570 -0.529 0.000 2.841 3096 I HA 0.538 4.707 4.170 -0.001 0.000 0.298 3096 I C -2.749 173.226 176.117 -0.235 0.000 1.304 3096 I CA -2.530 58.518 61.300 -0.420 0.000 1.019 3096 I CB 2.204 39.909 38.000 -0.491 0.000 1.282 3096 I HN -0.083 nan 8.210 nan 0.000 0.432 3097 P HA 0.257 nan 4.420 nan 0.000 0.269 3097 P C -0.913 176.278 177.300 -0.182 0.000 1.215 3097 P CA -0.208 62.796 63.100 -0.159 0.000 0.780 3097 P CB 0.337 31.952 31.700 -0.142 0.000 0.898 3098 L N 2.568 123.626 121.223 -0.274 0.000 2.513 3098 L HA 0.013 4.353 4.340 -0.001 0.000 0.272 3098 L C 1.367 178.058 176.870 -0.298 0.000 1.187 3098 L CA 0.720 55.266 54.840 -0.491 0.000 0.895 3098 L CB -0.294 41.120 42.059 -1.076 0.000 1.147 3098 L HN 0.525 nan 8.230 nan 0.000 0.483 3099 Q N 2.203 121.934 119.800 -0.116 0.000 2.459 3099 Q HA 0.180 4.519 4.340 -0.001 0.000 0.260 3099 Q C -0.793 174.960 176.000 -0.412 0.000 0.828 3099 Q CA 0.181 55.758 55.803 -0.376 0.000 0.987 3099 Q CB 0.948 29.244 28.738 -0.738 0.000 1.216 3099 Q HN 0.559 nan 8.270 nan 0.000 0.558 3100 Y N 2.209 122.707 120.300 0.330 0.000 2.426 3100 Y HA 0.360 4.909 4.550 -0.001 0.000 0.325 3100 Y C -2.387 173.474 175.900 -0.065 0.000 0.989 3100 Y CA -2.649 55.535 58.100 0.139 0.000 1.284 3100 Y CB 1.376 39.891 38.460 0.091 0.000 1.104 3100 Y HN -0.008 nan 8.280 nan 0.000 0.481 3101 P HA 0.066 nan 4.420 nan 0.000 0.276 3101 P C -0.372 176.769 177.300 -0.265 0.000 1.235 3101 P CA -0.075 62.653 63.100 -0.620 0.000 0.772 3101 P CB 1.994 33.496 31.700 -0.330 0.000 0.871 3102 V N 4.833 124.587 119.914 -0.266 0.000 2.339 3102 V HA 0.100 4.219 4.120 -0.001 0.000 0.261 3102 V C 1.362 177.500 176.094 0.074 0.000 1.058 3102 V CA 0.368 62.625 62.300 -0.071 0.000 0.897 3102 V CB -0.027 31.762 31.823 -0.056 0.000 1.052 3102 V HN 0.564 nan 8.190 nan 0.000 0.480 3103 E N 3.949 124.183 120.200 0.058 0.000 2.476 3103 E HA 0.160 4.510 4.350 -0.001 0.000 0.199 3103 E C 0.471 177.191 176.600 0.201 0.000 1.021 3103 E CA 0.092 56.562 56.400 0.116 0.000 0.907 3103 E CB 0.606 30.318 29.700 0.020 0.000 0.974 3103 E HN 0.827 nan 8.360 nan 0.000 0.489 3104 K N 0.000 120.446 120.400 0.076 0.000 2.780 3104 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 3104 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3104 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3104 K HN 0.000 nan 8.250 nan 0.000 0.543