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 3h0l_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.036 176.094 -0.097 0.000 1.182 2 V CA 0.000 62.131 62.300 -0.281 0.000 1.235 2 V CB 0.000 31.395 31.823 -0.714 0.000 1.184 3 D N 2.625 123.021 120.400 -0.007 0.000 2.364 3 D HA 0.170 4.809 4.640 -0.001 0.000 0.236 3 D C 1.078 177.478 176.300 0.166 0.000 1.221 3 D CA 0.278 54.335 54.000 0.095 0.000 0.891 3 D CB 0.637 41.514 40.800 0.129 0.000 1.190 3 D HN 0.595 nan 8.370 nan 0.000 0.449 4 R N 0.732 121.306 120.500 0.124 0.000 2.075 4 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 4 R C 1.766 178.153 176.300 0.144 0.000 1.126 4 R CA 1.199 57.374 56.100 0.126 0.000 0.963 4 R CB 0.001 30.347 30.300 0.078 0.000 0.858 4 R HN 0.552 nan 8.270 nan 0.000 0.435 5 E N -0.515 119.763 120.200 0.131 0.000 2.097 5 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 5 E C 1.594 178.289 176.600 0.159 0.000 1.000 5 E CA 1.750 58.221 56.400 0.118 0.000 0.804 5 E CB -0.271 29.491 29.700 0.103 0.000 0.740 5 E HN 0.478 nan 8.360 nan 0.000 0.454 6 W N 0.532 121.845 121.300 0.021 0.000 2.354 6 W HA -0.230 4.430 4.660 0.001 0.000 0.315 6 W C 2.131 178.667 176.519 0.028 0.000 1.206 6 W CA 1.749 59.107 57.345 0.022 0.000 1.290 6 W CB -0.506 28.967 29.460 0.021 0.000 1.152 6 W HN -0.111 nan 8.180 nan 0.000 0.489 7 V N 1.297 121.450 119.914 0.397 0.000 2.282 7 V HA -0.365 3.755 4.120 -0.001 0.000 0.249 7 V C 2.323 178.435 176.094 0.030 0.000 1.057 7 V CA 2.125 64.568 62.300 0.239 0.000 1.032 7 V CB -1.173 30.833 31.823 0.306 0.000 0.645 7 V HN 0.280 nan 8.190 nan 0.000 0.447 8 L N -0.318 120.931 121.223 0.044 0.000 2.093 8 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 8 L C 2.628 179.465 176.870 -0.056 0.000 1.085 8 L CA 1.845 56.688 54.840 0.005 0.000 0.755 8 L CB -0.564 41.509 42.059 0.024 0.000 0.904 8 L HN 0.358 nan 8.230 nan 0.000 0.435 9 K N 0.492 120.834 120.400 -0.097 0.000 2.057 9 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 9 K C 2.074 178.541 176.600 -0.221 0.000 1.050 9 K CA 1.245 57.446 56.287 -0.143 0.000 0.935 9 K CB 0.122 32.533 32.500 -0.148 0.000 0.715 9 K HN 0.137 nan 8.250 nan 0.000 0.439 10 I N 1.521 121.868 120.570 -0.371 0.000 2.252 10 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 10 I C 2.539 178.522 176.117 -0.223 0.000 1.102 10 I CA 1.261 62.315 61.300 -0.411 0.000 1.385 10 I CB -1.497 36.050 38.000 -0.755 0.000 1.064 10 I HN 0.207 nan 8.210 nan 0.000 0.414 11 A N 0.474 123.205 122.820 -0.149 0.000 1.969 11 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 11 A C 2.436 179.987 177.584 -0.055 0.000 1.169 11 A CA 1.293 53.291 52.037 -0.064 0.000 0.635 11 A CB -0.458 18.543 19.000 0.001 0.000 0.810 11 A HN 0.310 nan 8.150 nan 0.000 0.445 12 K N -0.184 120.177 120.400 -0.065 0.000 2.002 12 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 12 K C 1.906 178.472 176.600 -0.057 0.000 1.048 12 K CA 1.519 57.775 56.287 -0.051 0.000 0.930 12 K CB -0.374 32.096 32.500 -0.051 0.000 0.714 12 K HN 0.494 nan 8.250 nan 0.000 0.438 13 L N 0.279 121.455 121.223 -0.080 0.000 2.081 13 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 13 L C 2.340 179.173 176.870 -0.062 0.000 1.080 13 L CA 1.433 56.228 54.840 -0.075 0.000 0.754 13 L CB -0.383 41.617 42.059 -0.100 0.000 0.893 13 L HN 0.272 nan 8.230 nan 0.000 0.433 14 A N -1.522 121.258 122.820 -0.067 0.000 2.218 14 A HA 0.010 4.329 4.320 -0.001 0.000 0.209 14 A C 0.682 178.246 177.584 -0.034 0.000 1.168 14 A CA -0.182 51.824 52.037 -0.052 0.000 0.804 14 A CB 0.017 18.981 19.000 -0.061 0.000 0.834 14 A HN 0.360 nan 8.150 nan 0.000 0.482 15 R N -1.292 119.190 120.500 -0.030 0.000 3.264 15 R HA -0.153 4.186 4.340 -0.001 0.000 0.251 15 R C -1.116 175.180 176.300 -0.007 0.000 0.971 15 R CA 0.614 56.703 56.100 -0.018 0.000 0.658 15 R CB -2.765 27.524 30.300 -0.018 0.000 1.095 15 R HN 0.533 nan 8.270 nan 0.000 0.443 16 L N 0.333 121.555 121.223 -0.001 0.000 2.298 16 L HA 0.321 4.661 4.340 -0.001 0.000 0.284 16 L C 0.929 177.813 176.870 0.022 0.000 1.013 16 L CA -0.358 54.494 54.840 0.021 0.000 0.824 16 L CB 1.945 44.031 42.059 0.044 0.000 1.221 16 L HN 0.082 nan 8.230 nan 0.000 0.418 17 E N 4.975 125.186 120.200 0.020 0.000 1.893 17 E HA 0.255 4.605 4.350 -0.001 0.000 0.269 17 E C -0.703 175.910 176.600 0.022 0.000 1.129 17 E CA -0.474 55.935 56.400 0.016 0.000 0.904 17 E CB 0.561 30.266 29.700 0.008 0.000 1.077 17 E HN 0.521 nan 8.360 nan 0.000 0.407 18 L N 3.932 125.173 121.223 0.031 0.000 2.416 18 L HA 0.155 4.494 4.340 -0.001 0.000 0.272 18 L C 0.710 177.577 176.870 -0.006 0.000 1.161 18 L CA 0.157 55.013 54.840 0.027 0.000 0.845 18 L CB 0.540 42.631 42.059 0.053 0.000 1.119 18 L HN 0.327 nan 8.230 nan 0.000 0.464 19 K N 1.461 121.842 120.400 -0.032 0.000 2.202 19 K HA 0.019 4.339 4.320 -0.001 0.000 0.264 19 K C 0.702 177.267 176.600 -0.059 0.000 1.010 19 K CA -0.343 55.919 56.287 -0.042 0.000 0.940 19 K CB 1.089 33.560 32.500 -0.048 0.000 0.983 19 K HN 0.395 nan 8.250 nan 0.000 0.475 20 E N 1.917 122.091 120.200 -0.043 0.000 2.160 20 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 20 E C 0.811 177.373 176.600 -0.064 0.000 0.991 20 E CA 1.699 58.075 56.400 -0.040 0.000 0.810 20 E CB 0.160 29.845 29.700 -0.026 0.000 0.742 20 E HN 0.532 nan 8.360 nan 0.000 0.466 21 E N 0.418 120.570 120.200 -0.081 0.000 2.085 21 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 21 E C 1.968 178.456 176.600 -0.187 0.000 0.994 21 E CA 1.612 57.948 56.400 -0.107 0.000 0.801 21 E CB -0.172 29.469 29.700 -0.098 0.000 0.743 21 E HN 0.424 nan 8.360 nan 0.000 0.453 22 E N 0.315 120.358 120.200 -0.263 0.000 2.072 22 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 22 E C 2.159 178.507 176.600 -0.419 0.000 0.982 22 E CA 0.809 56.880 56.400 -0.549 0.000 0.803 22 E CB -0.180 29.198 29.700 -0.537 0.000 0.755 22 E HN 0.251 nan 8.360 nan 0.000 0.453 23 I N 1.362 121.840 120.570 -0.153 0.000 2.194 23 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 23 I C 2.167 178.293 176.117 0.014 0.000 1.093 23 I CA 1.464 62.759 61.300 -0.008 0.000 1.355 23 I CB -0.290 37.720 38.000 0.017 0.000 1.046 23 I HN 0.121 nan 8.210 nan 0.000 0.413 24 E N 0.153 120.332 120.200 -0.036 0.000 2.076 24 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 24 E C 2.335 178.935 176.600 -0.001 0.000 0.979 24 E CA 0.992 57.387 56.400 -0.008 0.000 0.807 24 E CB 0.030 29.718 29.700 -0.021 0.000 0.761 24 E HN 0.250 nan 8.360 nan 0.000 0.454 25 V N 0.971 120.846 119.914 -0.064 0.000 2.295 25 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 25 V C 1.907 178.094 176.094 0.155 0.000 1.049 25 V CA 1.507 63.792 62.300 -0.025 0.000 1.024 25 V CB -0.483 31.258 31.823 -0.137 0.000 0.648 25 V HN 0.227 nan 8.190 nan 0.000 0.447 26 F N 0.412 120.388 119.950 0.044 0.000 2.451 26 F HA -0.054 4.472 4.527 -0.001 0.000 0.299 26 F C 2.452 178.303 175.800 0.086 0.000 1.101 26 F CA 0.443 58.484 58.000 0.069 0.000 1.436 26 F CB -1.049 38.003 39.000 0.085 0.000 1.074 26 F HN 0.273 nan 8.300 nan 0.000 0.553 27 Q N 0.088 120.032 119.800 0.241 0.000 2.050 27 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 27 Q C 2.345 178.391 176.000 0.078 0.000 0.980 27 Q CA 1.420 57.309 55.803 0.144 0.000 0.840 27 Q CB -0.161 28.634 28.738 0.095 0.000 0.898 27 Q HN 0.358 nan 8.270 nan 0.000 0.424 28 K N 0.660 121.106 120.400 0.076 0.000 2.044 28 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 28 K C 2.073 178.701 176.600 0.046 0.000 1.049 28 K CA 0.994 57.306 56.287 0.041 0.000 0.945 28 K CB 0.122 32.641 32.500 0.032 0.000 0.724 28 K HN 0.179 nan 8.250 nan 0.000 0.440 29 Q N 0.545 120.400 119.800 0.093 0.000 2.061 29 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 29 Q C 2.232 178.259 176.000 0.046 0.000 0.984 29 Q CA 1.577 57.428 55.803 0.080 0.000 0.846 29 Q CB -0.088 28.740 28.738 0.150 0.000 0.902 29 Q HN 0.320 nan 8.270 nan 0.000 0.421 30 L N -0.142 121.119 121.223 0.064 0.000 2.093 30 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 30 L C 2.508 179.352 176.870 -0.043 0.000 1.085 30 L CA 0.661 55.521 54.840 0.033 0.000 0.755 30 L CB -0.357 41.774 42.059 0.120 0.000 0.904 30 L HN 0.146 nan 8.230 nan 0.000 0.435 31 S N -0.079 115.575 115.700 -0.076 0.000 2.365 31 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 31 S C 1.524 176.096 174.600 -0.047 0.000 1.039 31 S CA 1.684 59.818 58.200 -0.109 0.000 1.033 31 S CB -0.265 62.880 63.200 -0.091 0.000 0.887 31 S HN 0.443 nan 8.310 nan 0.000 0.447 32 D N 1.129 121.520 120.400 -0.015 0.000 2.097 32 D HA -0.027 4.612 4.640 -0.001 0.000 0.195 32 D C 1.846 178.179 176.300 0.055 0.000 0.989 32 D CA 0.887 54.891 54.000 0.006 0.000 0.827 32 D CB -0.419 40.373 40.800 -0.014 0.000 0.966 32 D HN 0.364 nan 8.370 nan 0.000 0.456 33 I N 0.442 121.045 120.570 0.054 0.000 2.226 33 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 33 I C 2.128 178.333 176.117 0.147 0.000 1.100 33 I CA 0.471 61.852 61.300 0.135 0.000 1.374 33 I CB -0.057 37.997 38.000 0.090 0.000 1.057 33 I HN 0.031 nan 8.210 nan 0.000 0.413 34 L N 0.199 121.454 121.223 0.054 0.000 2.131 34 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 34 L C 2.078 178.960 176.870 0.020 0.000 1.092 34 L CA 1.846 56.696 54.840 0.017 0.000 0.759 34 L CB -1.313 40.708 42.059 -0.062 0.000 0.903 34 L HN 0.300 nan 8.230 nan 0.000 0.435 35 D N -1.159 119.263 120.400 0.037 0.000 2.149 35 D HA -0.198 4.441 4.640 -0.001 0.000 0.201 35 D C 2.035 178.392 176.300 0.095 0.000 0.972 35 D CA 0.743 54.769 54.000 0.043 0.000 0.835 35 D CB -0.072 40.752 40.800 0.040 0.000 0.966 35 D HN 0.217 nan 8.370 nan 0.000 0.476 36 F N 2.189 122.124 119.950 -0.024 0.000 2.134 36 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 36 F C 2.040 177.831 175.800 -0.015 0.000 1.097 36 F CA 1.129 59.119 58.000 -0.017 0.000 1.264 36 F CB -0.270 38.721 39.000 -0.015 0.000 1.001 36 F HN -0.054 nan 8.300 nan 0.000 0.479 37 I N -2.638 117.850 120.570 -0.136 0.000 3.793 37 I HA 0.163 4.332 4.170 -0.001 0.000 0.315 37 I C -0.009 176.019 176.117 -0.149 0.000 1.275 37 I CA 0.232 61.387 61.300 -0.242 0.000 1.214 37 I CB -0.744 37.198 38.000 -0.098 0.000 1.018 37 I HN -0.150 nan 8.210 nan 0.000 0.439 38 D N 2.669 123.014 120.400 -0.092 0.000 2.767 38 D HA 0.068 4.707 4.640 -0.001 0.000 0.231 38 D C 1.018 177.275 176.300 -0.072 0.000 1.105 38 D CA 0.237 54.199 54.000 -0.062 0.000 1.024 38 D CB 0.342 41.121 40.800 -0.035 0.000 1.123 38 D HN 0.366 nan 8.370 nan 0.000 0.470 39 Q N 0.098 119.841 119.800 -0.094 0.000 2.245 39 Q HA 0.157 4.496 4.340 -0.001 0.000 0.236 39 Q C 1.638 177.601 176.000 -0.062 0.000 0.842 39 Q CA 0.055 55.808 55.803 -0.084 0.000 0.945 39 Q CB 0.741 29.407 28.738 -0.119 0.000 1.122 39 Q HN 0.473 nan 8.270 nan 0.000 0.506 40 L N 0.279 121.469 121.223 -0.056 0.000 2.341 40 L HA 0.038 4.377 4.340 -0.001 0.000 0.214 40 L C 2.054 178.907 176.870 -0.028 0.000 1.115 40 L CA 0.495 55.310 54.840 -0.042 0.000 0.820 40 L CB -0.172 41.863 42.059 -0.040 0.000 0.944 40 L HN 0.087 nan 8.230 nan 0.000 0.452 41 K N 0.771 121.157 120.400 -0.025 0.000 2.113 41 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 41 K C 1.847 178.438 176.600 -0.015 0.000 1.047 41 K CA 1.551 57.829 56.287 -0.016 0.000 0.928 41 K CB -0.088 32.403 32.500 -0.015 0.000 0.716 41 K HN 0.426 nan 8.250 nan 0.000 0.446 42 E N 0.681 120.870 120.200 -0.018 0.000 2.130 42 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 42 E C 0.445 177.037 176.600 -0.013 0.000 0.998 42 E CA 0.670 57.060 56.400 -0.016 0.000 0.806 42 E CB -0.225 29.463 29.700 -0.020 0.000 0.738 42 E HN 0.277 nan 8.360 nan 0.000 0.459 43 L N 1.890 123.104 121.223 -0.014 0.000 2.350 43 L HA 0.173 4.512 4.340 -0.001 0.000 0.275 43 L C 0.065 176.931 176.870 -0.006 0.000 1.099 43 L CA -0.718 54.116 54.840 -0.011 0.000 0.808 43 L CB 0.692 42.743 42.059 -0.013 0.000 1.149 43 L HN -0.075 nan 8.230 nan 0.000 0.442 44 D N 0.797 121.195 120.400 -0.003 0.000 2.295 44 D HA 0.170 4.809 4.640 -0.001 0.000 0.248 44 D C 0.581 176.882 176.300 0.002 0.000 1.154 44 D CA -0.199 53.800 54.000 -0.001 0.000 0.857 44 D CB 1.110 41.910 40.800 -0.000 0.000 1.117 44 D HN 0.608 nan 8.370 nan 0.000 0.468 45 T N -0.150 114.406 114.554 0.004 0.000 3.111 45 T HA 0.136 4.486 4.350 -0.001 0.000 0.284 45 T C 0.244 174.949 174.700 0.009 0.000 0.983 45 T CA -0.595 61.510 62.100 0.008 0.000 0.900 45 T CB -0.148 68.725 68.868 0.009 0.000 1.132 45 T HN 0.345 nan 8.240 nan 0.000 0.531 46 E N 3.177 123.381 120.200 0.006 0.000 2.442 46 E HA 0.078 4.428 4.350 -0.001 0.000 0.262 46 E C 0.036 176.640 176.600 0.007 0.000 1.004 46 E CA -0.111 56.293 56.400 0.006 0.000 0.928 46 E CB 0.135 29.837 29.700 0.005 0.000 0.937 46 E HN 0.344 nan 8.360 nan 0.000 0.446 47 N N -0.723 117.981 118.700 0.007 0.000 2.850 47 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 47 N C -0.906 174.609 175.510 0.009 0.000 1.060 47 N CA 0.713 53.767 53.050 0.007 0.000 0.825 47 N CB -1.270 37.219 38.487 0.005 0.000 1.132 47 N HN 0.197 nan 8.380 nan 0.000 0.564 48 V N 1.038 120.960 119.914 0.013 0.000 2.448 48 V HA 0.241 4.361 4.120 -0.001 0.000 0.295 48 V C 0.426 176.534 176.094 0.023 0.000 1.025 48 V CA -0.721 61.591 62.300 0.019 0.000 0.859 48 V CB 2.442 34.279 31.823 0.023 0.000 0.988 48 V HN -0.039 nan 8.190 nan 0.000 0.431 49 E N 5.675 125.889 120.200 0.024 0.000 2.316 49 E HA 0.283 4.632 4.350 -0.001 0.000 0.275 49 E C -2.093 174.535 176.600 0.045 0.000 1.029 49 E CA -1.643 54.772 56.400 0.025 0.000 0.871 49 E CB 0.837 30.544 29.700 0.012 0.000 1.022 49 E HN 0.487 nan 8.360 nan 0.000 0.418 50 P HA -0.098 nan 4.420 nan 0.000 0.265 50 P C -0.311 177.052 177.300 0.106 0.000 1.187 50 P CA 0.092 63.240 63.100 0.081 0.000 0.766 50 P CB 0.165 31.903 31.700 0.064 0.000 0.820 51 Y N 3.673 123.985 120.300 0.021 0.000 2.729 51 Y HA 0.140 4.689 4.550 -0.001 0.000 0.331 51 Y C 0.323 176.247 175.900 0.040 0.000 1.208 51 Y CA 0.491 58.607 58.100 0.027 0.000 1.521 51 Y CB -0.104 38.368 38.460 0.019 0.000 1.233 51 Y HN 0.153 nan 8.280 nan 0.000 0.539 52 I N 5.609 125.932 120.570 -0.411 0.000 2.785 52 I HA 0.270 4.439 4.170 -0.001 0.000 0.302 52 I C -0.896 174.923 176.117 -0.497 0.000 1.069 52 I CA -1.504 59.635 61.300 -0.269 0.000 1.045 52 I CB 2.171 40.168 38.000 -0.005 0.000 1.236 52 I HN 0.538 nan 8.210 nan 0.000 0.429 53 Q N 2.526 122.197 119.800 -0.216 0.000 2.373 53 Q HA 0.277 4.617 4.340 -0.001 0.000 0.255 53 Q C -0.541 175.517 176.000 0.095 0.000 0.980 53 Q CA -0.428 55.315 55.803 -0.099 0.000 0.882 53 Q CB 1.052 29.815 28.738 0.043 0.000 1.249 53 Q HN 0.453 nan 8.270 nan 0.000 0.438 54 E N 1.526 121.755 120.200 0.049 0.000 2.414 54 E HA 0.211 4.560 4.350 -0.001 0.000 0.263 54 E C -0.973 175.761 176.600 0.224 0.000 1.000 54 E CA 0.074 56.511 56.400 0.062 0.000 0.914 54 E CB 0.323 30.016 29.700 -0.013 0.000 0.948 54 E HN 0.499 nan 8.360 nan 0.000 0.444 55 F N 0.409 120.332 119.950 -0.044 0.000 2.665 55 F HA 0.294 4.820 4.527 -0.001 0.000 0.308 55 F C 0.195 175.980 175.800 -0.025 0.000 1.112 55 F CA -1.003 56.980 58.000 -0.028 0.000 0.972 55 F CB 1.040 40.025 39.000 -0.026 0.000 1.295 55 F HN 0.256 nan 8.300 nan 0.000 0.440 56 E N 0.849 121.041 120.200 -0.013 0.000 2.042 56 E HA 0.164 4.513 4.350 -0.001 0.000 0.189 56 E C -0.395 176.186 176.600 -0.030 0.000 0.974 56 E CA 1.369 57.716 56.400 -0.088 0.000 0.806 56 E CB 0.255 29.939 29.700 -0.026 0.000 0.769 56 E HN 0.728 nan 8.360 nan 0.000 0.451 57 E N -0.496 119.779 120.200 0.126 0.000 2.312 57 E HA 0.299 4.648 4.350 -0.001 0.000 0.267 57 E C -1.175 175.595 176.600 0.284 0.000 0.894 57 E CA -0.662 55.837 56.400 0.165 0.000 0.773 57 E CB 1.969 31.720 29.700 0.086 0.000 1.241 57 E HN -0.073 nan 8.360 nan 0.000 0.432 58 T N 4.134 118.831 114.554 0.237 0.000 2.829 58 T HA 0.092 4.441 4.350 -0.001 0.000 0.293 58 T C -2.128 172.605 174.700 0.055 0.000 0.970 58 T CA -0.865 61.304 62.100 0.116 0.000 1.168 58 T CB -0.053 68.858 68.868 0.071 0.000 0.911 58 T HN 0.184 nan 8.240 nan 0.000 0.535 59 P HA 0.205 nan 4.420 nan 0.000 0.265 59 P C -0.608 176.692 177.300 0.001 0.000 1.222 59 P CA 0.202 63.307 63.100 0.008 0.000 0.767 59 P CB 0.346 32.037 31.700 -0.014 0.000 0.801 60 M N 2.419 122.026 119.600 0.012 0.000 2.691 60 M HA 0.514 4.993 4.480 -0.001 0.000 0.293 60 M C 0.141 176.450 176.300 0.014 0.000 1.259 60 M CA -0.911 54.395 55.300 0.009 0.000 0.827 60 M CB 3.413 36.019 32.600 0.010 0.000 1.753 60 M HN 0.214 nan 8.290 nan 0.000 0.465 61 R N 0.770 121.278 120.500 0.012 0.000 2.686 61 R HA 0.383 4.722 4.340 -0.001 0.000 0.283 61 R C -1.178 175.122 176.300 0.001 0.000 0.978 61 R CA -0.659 55.451 56.100 0.018 0.000 0.897 61 R CB 1.654 31.974 30.300 0.033 0.000 1.192 61 R HN 0.527 nan 8.270 nan 0.000 0.457 62 E N 1.668 121.866 120.200 -0.004 0.000 2.437 62 E HA -0.072 4.277 4.350 -0.001 0.000 0.263 62 E C -0.509 176.061 176.600 -0.051 0.000 1.030 62 E CA 0.265 56.652 56.400 -0.022 0.000 0.934 62 E CB 0.553 30.241 29.700 -0.020 0.000 0.943 62 E HN 0.512 nan 8.360 nan 0.000 0.444 63 D N 2.339 122.711 120.400 -0.047 0.000 2.767 63 D HA 0.024 4.664 4.640 -0.001 0.000 0.231 63 D C -0.805 175.445 176.300 -0.083 0.000 1.105 63 D CA 0.136 54.100 54.000 -0.060 0.000 1.024 63 D CB -0.347 40.430 40.800 -0.038 0.000 1.123 63 D HN 0.216 nan 8.370 nan 0.000 0.470 64 E N 1.232 121.349 120.200 -0.139 0.000 2.224 64 E HA 0.372 4.721 4.350 -0.001 0.000 0.265 64 E C -2.223 174.212 176.600 -0.276 0.000 0.878 64 E CA -2.010 54.292 56.400 -0.162 0.000 0.759 64 E CB 1.504 31.123 29.700 -0.136 0.000 1.164 64 E HN 0.162 nan 8.360 nan 0.000 0.414 65 P HA -0.013 nan 4.420 nan 0.000 0.265 65 P C -1.057 176.146 177.300 -0.161 0.000 1.193 65 P CA 0.336 63.347 63.100 -0.149 0.000 0.765 65 P CB 0.436 32.101 31.700 -0.059 0.000 0.823 66 H N 1.987 121.056 119.070 -0.001 0.000 2.499 66 H HA 0.357 4.912 4.556 -0.001 0.000 0.340 66 H C -1.824 173.503 175.328 -0.002 0.000 1.148 66 H CA -2.115 53.933 56.048 -0.001 0.000 1.215 66 H CB 0.045 29.807 29.762 -0.001 0.000 1.529 66 H HN 0.282 nan 8.280 nan 0.000 0.510 67 P HA 0.042 nan 4.420 nan 0.000 0.262 67 P C -0.014 177.319 177.300 0.056 0.000 1.199 67 P CA 0.220 63.359 63.100 0.066 0.000 0.763 67 P CB 0.553 32.278 31.700 0.041 0.000 0.790 68 S N 1.897 117.622 115.700 0.040 0.000 2.606 68 S HA 0.126 4.596 4.470 -0.001 0.000 0.257 68 S C 0.295 174.907 174.600 0.019 0.000 1.327 68 S CA -0.489 57.730 58.200 0.031 0.000 0.984 68 S CB 0.154 63.366 63.200 0.020 0.000 0.941 68 S HN 0.359 nan 8.310 nan 0.000 0.576 69 L N 2.010 123.244 121.223 0.018 0.000 2.426 69 L HA 0.209 4.548 4.340 -0.001 0.000 0.271 69 L C 0.071 176.944 176.870 0.004 0.000 1.169 69 L CA -0.192 54.656 54.840 0.013 0.000 0.836 69 L CB 0.353 42.425 42.059 0.022 0.000 1.112 69 L HN 0.654 nan 8.230 nan 0.000 0.465 70 D N 2.967 123.366 120.400 -0.001 0.000 2.450 70 D HA -0.045 4.594 4.640 -0.001 0.000 0.247 70 D C 1.266 177.555 176.300 -0.019 0.000 1.162 70 D CA 0.392 54.385 54.000 -0.011 0.000 0.879 70 D CB 0.651 41.445 40.800 -0.010 0.000 1.163 70 D HN 0.549 nan 8.370 nan 0.000 0.472 71 R N 2.568 123.046 120.500 -0.037 0.000 2.139 71 R HA -0.250 4.089 4.340 -0.001 0.000 0.243 71 R C 1.621 177.880 176.300 -0.067 0.000 1.145 71 R CA 1.838 57.900 56.100 -0.063 0.000 0.976 71 R CB -0.053 30.189 30.300 -0.095 0.000 0.866 71 R HN 0.683 nan 8.270 nan 0.000 0.449 72 E N 0.767 120.937 120.200 -0.050 0.000 2.058 72 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 72 E C 1.553 178.140 176.600 -0.022 0.000 0.997 72 E CA 1.874 58.250 56.400 -0.040 0.000 0.801 72 E CB 0.043 29.726 29.700 -0.029 0.000 0.746 72 E HN 0.267 nan 8.360 nan 0.000 0.450 73 K N -0.389 120.006 120.400 -0.010 0.000 2.148 73 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 73 K C 2.044 178.660 176.600 0.026 0.000 1.050 73 K CA 0.973 57.264 56.287 0.007 0.000 0.942 73 K CB -0.127 32.378 32.500 0.008 0.000 0.724 73 K HN 0.243 nan 8.250 nan 0.000 0.446 74 A N 0.490 123.324 122.820 0.024 0.000 2.015 74 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 74 A C 1.782 179.432 177.584 0.111 0.000 1.163 74 A CA 1.089 53.169 52.037 0.073 0.000 0.646 74 A CB -0.080 18.956 19.000 0.059 0.000 0.806 74 A HN 0.117 nan 8.150 nan 0.000 0.448 75 L N -0.611 120.613 121.223 0.002 0.000 2.575 75 L HA 0.046 4.386 4.340 -0.001 0.000 0.228 75 L C 2.542 179.427 176.870 0.026 0.000 1.075 75 L CA 1.288 56.101 54.840 -0.046 0.000 0.867 75 L CB -0.854 41.071 42.059 -0.223 0.000 1.097 75 L HN 0.708 nan 8.230 nan 0.000 0.485 76 M N -1.052 118.560 119.600 0.020 0.000 2.146 76 M HA -0.256 4.224 4.480 -0.001 0.000 0.256 76 M C 1.118 177.444 176.300 0.044 0.000 1.075 76 M CA 2.025 57.339 55.300 0.023 0.000 1.082 76 M CB -0.667 31.944 32.600 0.018 0.000 1.355 76 M HN 0.140 nan 8.290 nan 0.000 0.402 77 N N 1.203 119.946 118.700 0.071 0.000 2.353 77 N HA 0.249 4.988 4.740 -0.001 0.000 0.185 77 N C 0.113 175.679 175.510 0.094 0.000 1.098 77 N CA 0.603 53.696 53.050 0.071 0.000 0.872 77 N CB 0.185 38.712 38.487 0.066 0.000 0.970 77 N HN 0.479 nan 8.380 nan 0.000 0.467 78 A N 2.141 125.044 122.820 0.138 0.000 2.522 78 A HA 0.192 4.511 4.320 -0.001 0.000 0.256 78 A C -0.979 176.675 177.584 0.116 0.000 1.086 78 A CA -0.826 51.324 52.037 0.189 0.000 0.763 78 A CB 0.247 19.405 19.000 0.264 0.000 1.024 78 A HN 0.023 nan 8.150 nan 0.000 0.502 79 P HA -0.134 nan 4.420 nan 0.000 0.216 79 P C 0.322 177.663 177.300 0.067 0.000 1.154 79 P CA 1.509 64.650 63.100 0.069 0.000 0.865 79 P CB 0.323 32.058 31.700 0.059 0.000 0.789 80 E N -0.924 119.330 120.200 0.090 0.000 2.304 80 E HA 0.310 4.660 4.350 -0.001 0.000 0.277 80 E C -0.762 175.891 176.600 0.088 0.000 0.898 80 E CA -0.901 55.543 56.400 0.074 0.000 0.764 80 E CB 1.415 31.153 29.700 0.063 0.000 1.216 80 E HN -0.047 nan 8.360 nan 0.000 0.419 81 R N 2.841 123.371 120.500 0.049 0.000 2.807 81 R HA 0.636 4.975 4.340 -0.001 0.000 0.276 81 R C -1.271 175.047 176.300 0.029 0.000 0.979 81 R CA -1.086 55.026 56.100 0.020 0.000 0.928 81 R CB 2.149 32.416 30.300 -0.055 0.000 1.191 81 R HN 0.328 nan 8.270 nan 0.000 0.471 82 K N 1.532 121.968 120.400 0.059 0.000 2.588 82 K HA 0.164 4.484 4.320 -0.001 0.000 0.250 82 K C -1.253 175.453 176.600 0.176 0.000 0.972 82 K CA -0.379 55.960 56.287 0.086 0.000 0.821 82 K CB 1.104 33.648 32.500 0.073 0.000 1.249 82 K HN 0.748 nan 8.250 nan 0.000 0.442 83 D N 3.200 123.665 120.400 0.108 0.000 2.911 83 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 83 D C 0.657 176.965 176.300 0.013 0.000 1.164 83 D CA 2.226 56.302 54.000 0.127 0.000 0.782 83 D CB -1.151 39.796 40.800 0.245 0.000 1.094 83 D HN 1.097 nan 8.370 nan 0.000 0.425 84 G N -1.948 106.779 108.800 -0.122 0.000 2.176 84 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.232 84 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.232 84 G C 0.132 174.703 174.900 -0.547 0.000 0.986 84 G CA 0.022 44.908 45.100 -0.357 0.000 0.643 84 G HN 0.379 nan 8.290 nan 0.000 0.522 85 F N 0.103 119.944 119.950 -0.183 0.000 2.492 85 F HA 0.764 5.290 4.527 -0.001 0.000 0.327 85 F C 0.543 176.211 175.800 -0.220 0.000 1.079 85 F CA -1.404 56.498 58.000 -0.163 0.000 0.967 85 F CB 0.978 39.954 39.000 -0.040 0.000 1.169 85 F HN -0.057 nan 8.300 nan 0.000 0.472 86 F N 1.703 121.771 119.950 0.197 0.000 2.484 86 F HA 0.421 4.947 4.527 -0.001 0.000 0.360 86 F C 0.119 175.986 175.800 0.113 0.000 1.101 86 F CA -0.547 57.524 58.000 0.117 0.000 1.251 86 F CB 0.439 39.487 39.000 0.079 0.000 1.132 86 F HN -0.036 nan 8.300 nan 0.000 0.570 87 V N 4.458 124.519 119.914 0.246 0.000 2.459 87 V HA 0.691 4.810 4.120 -0.001 0.000 0.295 87 V C -0.312 175.848 176.094 0.110 0.000 1.029 87 V CA -0.787 61.597 62.300 0.140 0.000 0.874 87 V CB 1.483 33.359 31.823 0.088 0.000 0.985 87 V HN 0.664 nan 8.190 nan 0.000 0.438 88 V N 2.671 122.630 119.914 0.075 0.000 3.130 88 V HA 0.795 4.914 4.120 -0.001 0.000 0.310 88 V C -2.551 173.559 176.094 0.027 0.000 1.158 88 V CA -2.131 60.198 62.300 0.048 0.000 1.029 88 V CB 1.723 33.570 31.823 0.041 0.000 1.057 88 V HN 0.734 nan 8.190 nan 0.000 0.436 89 P HA 0.180 nan 4.420 nan 0.000 0.266 89 P C -0.130 177.172 177.300 0.004 0.000 1.195 89 P CA -0.185 62.919 63.100 0.008 0.000 0.768 89 P CB 0.404 32.108 31.700 0.006 0.000 0.838 90 R N 1.583 122.081 120.500 -0.003 0.000 2.619 90 R HA 0.136 4.475 4.340 -0.001 0.000 0.268 90 R C 0.016 176.313 176.300 -0.005 0.000 0.990 90 R CA 0.008 56.103 56.100 -0.007 0.000 1.092 90 R CB 0.071 30.364 30.300 -0.012 0.000 0.935 90 R HN 0.432 nan 8.270 nan 0.000 0.415 91 V N 3.401 123.311 119.914 -0.006 0.000 2.667 91 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 91 V C 0.287 176.377 176.094 -0.007 0.000 1.048 91 V CA -0.789 61.508 62.300 -0.005 0.000 0.928 91 V CB 1.469 33.290 31.823 -0.003 0.000 1.004 91 V HN 0.690 nan 8.190 nan 0.000 0.444 92 V N 0.000 119.910 119.914 -0.006 0.000 2.409 92 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 92 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 92 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556