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 1eeu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcDQ YYSHPYSFGQ DATA SEQUENCE GTKLEI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.338 176.300 0.063 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 I N 1.014 121.631 120.570 0.077 0.000 2.416 2 I HA 0.290 4.454 4.170 -0.009 0.000 0.288 2 I C 0.025 176.180 176.117 0.065 0.000 1.051 2 I CA -0.469 60.874 61.300 0.073 0.000 1.375 2 I CB 0.900 38.952 38.000 0.086 0.000 1.407 2 I HN -0.034 nan 8.210 nan 0.000 0.516 3 V N 7.620 127.568 119.914 0.056 0.000 2.495 3 V HA 0.436 4.550 4.120 -0.009 0.000 0.298 3 V C -0.007 176.117 176.094 0.050 0.000 1.031 3 V CA -0.644 61.689 62.300 0.055 0.000 0.871 3 V CB 1.979 33.834 31.823 0.054 0.000 0.988 3 V HN 0.467 nan 8.190 nan 0.000 0.432 4 L N 3.829 125.081 121.223 0.048 0.000 2.307 4 L HA 0.648 4.982 4.340 -0.009 0.000 0.284 4 L C -0.111 176.799 176.870 0.067 0.000 1.023 4 L CA -0.215 54.649 54.840 0.040 0.000 0.810 4 L CB 1.988 44.041 42.059 -0.010 0.000 1.231 4 L HN 0.584 nan 8.230 nan 0.000 0.423 5 T N 2.342 116.941 114.554 0.075 0.000 2.809 5 T HA 0.370 4.714 4.350 -0.009 0.000 0.284 5 T C -0.411 174.355 174.700 0.110 0.000 0.992 5 T CA -0.654 61.500 62.100 0.090 0.000 0.957 5 T CB 1.585 70.500 68.868 0.078 0.000 0.942 5 T HN 0.475 nan 8.240 nan 0.000 0.439 6 Q N 1.455 121.333 119.800 0.131 0.000 2.214 6 Q HA 0.740 5.074 4.340 -0.009 0.000 0.251 6 Q C -0.615 175.469 176.000 0.139 0.000 0.936 6 Q CA -0.820 55.083 55.803 0.166 0.000 0.894 6 Q CB 1.508 30.370 28.738 0.208 0.000 1.252 6 Q HN 0.517 nan 8.270 nan 0.000 0.448 7 S N 1.934 117.721 115.700 0.146 0.000 2.572 7 S HA 0.494 4.959 4.470 -0.009 0.000 0.274 7 S C -2.537 172.123 174.600 0.099 0.000 1.150 7 S CA -0.958 57.305 58.200 0.105 0.000 0.944 7 S CB 1.863 65.114 63.200 0.086 0.000 1.071 7 S HN 0.461 nan 8.310 nan 0.000 0.479 8 P HA 0.407 nan 4.420 nan 0.000 0.284 8 P C -0.235 177.110 177.300 0.075 0.000 1.292 8 P CA -0.385 62.754 63.100 0.064 0.000 0.800 8 P CB 0.984 32.710 31.700 0.044 0.000 1.188 9 D N -1.129 119.310 120.400 0.065 0.000 2.194 9 D HA -0.012 4.622 4.640 -0.009 0.000 0.204 9 D C 0.527 176.862 176.300 0.059 0.000 0.964 9 D CA 1.393 55.433 54.000 0.066 0.000 0.846 9 D CB 0.254 41.088 40.800 0.057 0.000 0.962 9 D HN 0.431 nan 8.370 nan 0.000 0.490 10 S N 0.026 115.756 115.700 0.050 0.000 2.548 10 S HA 0.563 5.027 4.470 -0.009 0.000 0.276 10 S C -1.158 173.464 174.600 0.038 0.000 1.129 10 S CA -0.996 57.231 58.200 0.046 0.000 0.931 10 S CB 2.626 65.849 63.200 0.038 0.000 1.068 10 S HN 0.020 nan 8.310 nan 0.000 0.480 11 L N 1.975 123.221 121.223 0.037 0.000 2.410 11 L HA 0.914 5.248 4.340 -0.009 0.000 0.270 11 L C -0.861 176.020 176.870 0.018 0.000 0.983 11 L CA -0.482 54.370 54.840 0.021 0.000 0.822 11 L CB 1.788 43.852 42.059 0.008 0.000 1.285 11 L HN 1.152 nan 8.230 nan 0.000 0.409 12 A N 5.036 127.862 122.820 0.009 0.000 2.319 12 A HA 0.806 5.120 4.320 -0.009 0.000 0.310 12 A C -1.108 176.474 177.584 -0.004 0.000 1.152 12 A CA -0.208 51.834 52.037 0.008 0.000 0.783 12 A CB 1.188 20.194 19.000 0.010 0.000 1.184 12 A HN 1.167 nan 8.150 nan 0.000 0.474 13 V N 0.032 119.941 119.914 -0.008 0.000 3.040 13 V HA 0.820 4.934 4.120 -0.009 0.000 0.312 13 V C 0.068 176.152 176.094 -0.017 0.000 1.115 13 V CA -0.737 61.551 62.300 -0.020 0.000 0.998 13 V CB 1.489 33.290 31.823 -0.037 0.000 1.042 13 V HN 0.716 nan 8.190 nan 0.000 0.433 14 S N 2.096 117.784 115.700 -0.020 0.000 2.617 14 S HA 0.556 5.020 4.470 -0.009 0.000 0.269 14 S C -0.166 174.420 174.600 -0.023 0.000 1.292 14 S CA -0.380 57.810 58.200 -0.018 0.000 1.010 14 S CB 1.112 64.302 63.200 -0.017 0.000 0.944 14 S HN 0.943 nan 8.310 nan 0.000 0.536 15 L N 2.638 123.850 121.223 -0.018 0.000 2.584 15 L HA 0.385 4.720 4.340 -0.009 0.000 0.272 15 L C 1.242 178.094 176.870 -0.030 0.000 1.195 15 L CA 1.728 56.555 54.840 -0.021 0.000 0.920 15 L CB -0.726 41.325 42.059 -0.013 0.000 1.173 15 L HN 0.964 nan 8.230 nan 0.000 0.489 16 G N 2.366 111.141 108.800 -0.042 0.000 2.175 16 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.244 16 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.244 16 G C 0.329 175.194 174.900 -0.057 0.000 0.982 16 G CA 0.144 45.215 45.100 -0.049 0.000 0.641 16 G HN 0.590 nan 8.290 nan 0.000 0.527 17 E N -0.067 120.098 120.200 -0.058 0.000 2.280 17 E HA 0.464 4.808 4.350 -0.009 0.000 0.261 17 E C 0.584 177.133 176.600 -0.085 0.000 1.088 17 E CA -0.847 55.516 56.400 -0.062 0.000 0.915 17 E CB 0.879 30.549 29.700 -0.049 0.000 1.141 17 E HN 0.429 nan 8.360 nan 0.000 0.433 18 R N 0.193 120.642 120.500 -0.085 0.000 2.308 18 R HA 0.457 4.792 4.340 -0.009 0.000 0.305 18 R C -1.024 175.210 176.300 -0.111 0.000 1.053 18 R CA -0.189 55.847 56.100 -0.107 0.000 0.957 18 R CB 0.594 30.838 30.300 -0.092 0.000 1.022 18 R HN 0.458 nan 8.270 nan 0.000 0.461 19 A N 3.417 126.147 122.820 -0.150 0.000 2.318 19 A HA 0.489 4.803 4.320 -0.009 0.000 0.324 19 A C -0.947 176.529 177.584 -0.180 0.000 1.170 19 A CA -0.568 51.376 52.037 -0.155 0.000 0.810 19 A CB 1.740 20.629 19.000 -0.186 0.000 1.198 19 A HN 0.723 nan 8.150 nan 0.000 0.484 20 T N 2.965 117.434 114.554 -0.142 0.000 2.812 20 T HA 0.599 4.943 4.350 -0.009 0.000 0.282 20 T C -0.536 174.095 174.700 -0.116 0.000 0.990 20 T CA -0.004 62.013 62.100 -0.139 0.000 0.960 20 T CB 0.624 69.439 68.868 -0.089 0.000 0.948 20 T HN 0.469 nan 8.240 nan 0.000 0.438 21 I N 3.568 124.043 120.570 -0.157 0.000 2.498 21 I HA 0.403 4.567 4.170 -0.009 0.000 0.290 21 I C -0.361 175.796 176.117 0.067 0.000 1.032 21 I CA -1.011 60.255 61.300 -0.058 0.000 1.073 21 I CB 1.815 39.752 38.000 -0.106 0.000 1.251 21 I HN 0.475 nan 8.210 nan 0.000 0.426 22 N N 4.333 123.147 118.700 0.191 0.000 2.466 22 N HA 0.504 5.238 4.740 -0.009 0.000 0.294 22 N C -1.283 174.465 175.510 0.396 0.000 1.129 22 N CA -0.374 52.845 53.050 0.281 0.000 0.931 22 N CB 2.609 41.191 38.487 0.159 0.000 1.193 22 N HN 0.513 nan 8.380 nan 0.000 0.500 23 c N 0.611 119.452 118.600 0.402 0.000 2.516 23 c HA 0.469 5.033 4.570 -0.009 0.000 0.338 23 c C -0.541 173.695 174.090 0.243 0.000 1.132 23 c CA -0.601 55.889 56.329 0.268 0.000 1.310 23 c CB 0.509 43.070 42.510 0.085 0.000 1.898 23 c HN 0.643 nan 8.230 nan 0.000 0.452 24 K N 3.797 124.294 120.400 0.162 0.000 2.292 24 K HA 0.752 5.066 4.320 -0.009 0.000 0.257 24 K C -0.421 176.249 176.600 0.116 0.000 0.940 24 K CA -0.042 56.327 56.287 0.136 0.000 0.811 24 K CB 1.857 34.410 32.500 0.088 0.000 1.120 24 K HN 0.987 nan 8.250 nan 0.000 0.428 25 S N 1.673 117.454 115.700 0.135 0.000 2.541 25 S HA 0.245 4.709 4.470 -0.009 0.000 0.283 25 S C 1.238 175.878 174.600 0.067 0.000 1.196 25 S CA -0.014 58.243 58.200 0.095 0.000 1.062 25 S CB 1.083 64.352 63.200 0.116 0.000 1.009 25 S HN 0.905 nan 8.310 nan 0.000 0.502 26 S N 3.071 118.803 115.700 0.054 0.000 2.537 26 S HA -0.038 4.426 4.470 -0.009 0.000 0.240 26 S C 1.236 175.860 174.600 0.040 0.000 0.981 26 S CA 1.036 59.263 58.200 0.045 0.000 0.948 26 S CB -0.848 62.379 63.200 0.045 0.000 0.759 26 S HN 1.912 nan 8.310 nan 0.000 0.531 27 S N 1.402 117.129 115.700 0.044 0.000 1.550 27 S HA -0.309 4.155 4.470 -0.009 0.000 0.244 27 S C 0.715 175.327 174.600 0.020 0.000 0.802 27 S CA 1.070 59.290 58.200 0.033 0.000 1.269 27 S CB -2.602 60.623 63.200 0.042 0.000 1.512 27 S HN 0.922 nan 8.310 nan 0.000 0.512 28 N N 1.066 119.781 118.700 0.025 0.000 2.184 28 N HA 0.496 5.230 4.740 -0.009 0.000 0.206 28 N C 0.480 175.955 175.510 -0.059 0.000 1.151 28 N CA 0.613 53.650 53.050 -0.022 0.000 0.878 28 N CB 0.575 39.041 38.487 -0.035 0.000 1.014 28 N HN 0.944 nan 8.380 nan 0.000 0.512 29 S N -1.073 114.613 115.700 -0.023 0.000 3.476 29 S HA -0.204 4.260 4.470 -0.009 0.000 0.309 29 S C -0.383 174.182 174.600 -0.058 0.000 1.222 29 S CA 0.770 58.950 58.200 -0.033 0.000 0.922 29 S CB -1.588 61.585 63.200 -0.045 0.000 1.023 29 S HN 0.595 nan 8.310 nan 0.000 0.591 30 K N 1.436 121.796 120.400 -0.066 0.000 2.138 30 K HA 0.380 4.695 4.320 -0.009 0.000 0.263 30 K C -0.255 176.409 176.600 0.107 0.000 0.965 30 K CA -0.719 55.482 56.287 -0.143 0.000 0.868 30 K CB 0.647 32.768 32.500 -0.630 0.000 1.083 30 K HN 0.102 nan 8.250 nan 0.000 0.443 31 N N 2.445 121.230 118.700 0.142 0.000 2.437 31 N HA 0.122 4.857 4.740 -0.009 0.000 0.259 31 N C -0.987 174.623 175.510 0.167 0.000 0.983 31 N CA -0.292 52.876 53.050 0.196 0.000 0.937 31 N CB 0.718 39.361 38.487 0.261 0.000 1.122 31 N HN 0.406 nan 8.380 nan 0.000 0.499 32 Y N 2.459 122.657 120.300 -0.171 0.000 2.623 32 Y HA 0.204 4.748 4.550 -0.009 0.000 0.341 32 Y C 0.258 175.537 175.900 -1.036 0.000 1.292 32 Y CA -0.168 57.510 58.100 -0.703 0.000 1.840 32 Y CB -0.036 38.040 38.460 -0.641 0.000 1.865 32 Y HN 0.271 nan 8.280 nan 0.000 0.440 33 L N 1.549 122.426 121.223 -0.577 0.000 2.410 33 L HA 0.891 5.225 4.340 -0.009 0.000 0.270 33 L C -1.009 175.721 176.870 -0.232 0.000 0.983 33 L CA -0.590 53.922 54.840 -0.546 0.000 0.822 33 L CB 1.685 43.141 42.059 -1.006 0.000 1.285 33 L HN 0.303 nan 8.230 nan 0.000 0.409 34 A N 3.945 126.644 122.820 -0.201 0.000 2.423 34 A HA 0.830 5.144 4.320 -0.009 0.000 0.304 34 A C -2.168 175.240 177.584 -0.293 0.000 1.104 34 A CA -0.519 51.443 52.037 -0.124 0.000 0.757 34 A CB 1.235 20.201 19.000 -0.057 0.000 1.313 34 A HN 0.734 nan 8.150 nan 0.000 0.423 35 W N -0.235 121.009 121.300 -0.093 0.000 2.702 35 W HA 0.670 5.326 4.660 -0.007 0.000 0.331 35 W C -1.208 175.270 176.519 -0.069 0.000 1.049 35 W CA 0.058 57.415 57.345 0.021 0.000 1.230 35 W CB 1.682 31.175 29.460 0.056 0.000 1.408 35 W HN 0.625 nan 8.180 nan 0.000 0.492 36 Y N 1.208 121.751 120.300 0.406 0.000 2.536 36 Y HA 0.388 4.932 4.550 -0.009 0.000 0.347 36 Y C -0.084 175.984 175.900 0.279 0.000 1.000 36 Y CA -1.236 57.051 58.100 0.311 0.000 1.051 36 Y CB 2.358 41.040 38.460 0.369 0.000 1.259 36 Y HN 0.286 nan 8.280 nan 0.000 0.468 37 Q N 2.529 122.470 119.800 0.235 0.000 2.337 37 Q HA 0.460 4.795 4.340 -0.009 0.000 0.266 37 Q C -1.682 174.297 176.000 -0.035 0.000 1.023 37 Q CA -0.849 54.867 55.803 -0.145 0.000 0.829 37 Q CB 2.132 30.733 28.738 -0.229 0.000 1.306 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 3.159 122.878 119.800 -0.135 0.000 2.271 38 Q HA 0.395 4.729 4.340 -0.009 0.000 0.268 38 Q C -1.699 174.261 176.000 -0.067 0.000 1.021 38 Q CA -0.539 55.257 55.803 -0.011 0.000 0.802 38 Q CB 1.804 30.629 28.738 0.146 0.000 1.282 38 Q HN 0.551 nan 8.270 nan 0.000 0.431 39 K N 3.399 123.779 120.400 -0.034 0.000 2.166 39 K HA 0.549 4.863 4.320 -0.009 0.000 0.245 39 K C -2.563 174.033 176.600 -0.005 0.000 0.967 39 K CA -2.076 54.196 56.287 -0.025 0.000 0.863 39 K CB 1.315 33.806 32.500 -0.015 0.000 1.107 39 K HN 0.409 nan 8.250 nan 0.000 0.436 40 P HA -0.070 nan 4.420 nan 0.000 0.262 40 P C 0.407 177.708 177.300 0.002 0.000 1.182 40 P CA 1.027 64.129 63.100 0.003 0.000 0.761 40 P CB 0.340 32.042 31.700 0.005 0.000 0.795 41 G N 1.561 110.361 108.800 0.000 0.000 2.155 41 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.257 41 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.257 41 G C -0.047 174.851 174.900 -0.003 0.000 0.983 41 G CA -0.084 45.014 45.100 -0.002 0.000 0.676 41 G HN 0.595 nan 8.290 nan 0.000 0.528 42 Q N -0.188 119.611 119.800 -0.002 0.000 2.451 42 Q HA 0.577 4.912 4.340 -0.009 0.000 0.281 42 Q C -2.537 173.462 176.000 -0.002 0.000 1.099 42 Q CA -1.999 53.803 55.803 -0.001 0.000 0.806 42 Q CB 2.913 31.653 28.738 0.003 0.000 1.419 42 Q HN 0.241 nan 8.270 nan 0.000 0.427 43 P HA 0.283 nan 4.420 nan 0.000 0.276 43 P C -2.634 174.680 177.300 0.024 0.000 1.261 43 P CA -1.500 61.594 63.100 -0.009 0.000 0.800 43 P CB -0.052 31.642 31.700 -0.011 0.000 1.066 44 P HA 0.253 nan 4.420 nan 0.000 0.272 44 P C -0.532 176.911 177.300 0.238 0.000 1.223 44 P CA 0.237 63.415 63.100 0.131 0.000 0.784 44 P CB 0.256 31.945 31.700 -0.019 0.000 0.923 45 K N 2.331 122.925 120.400 0.324 0.000 2.463 45 K HA 0.423 4.737 4.320 -0.009 0.000 0.255 45 K C -1.448 175.221 176.600 0.115 0.000 0.942 45 K CA -0.889 55.518 56.287 0.200 0.000 0.814 45 K CB 0.480 33.012 32.500 0.053 0.000 1.122 45 K HN 0.218 nan 8.250 nan 0.000 0.425 46 L N 5.853 127.011 121.223 -0.107 0.000 2.462 46 L HA 0.211 4.545 4.340 -0.009 0.000 0.272 46 L C -0.237 176.470 176.870 -0.272 0.000 1.166 46 L CA 0.709 55.211 54.840 -0.563 0.000 0.880 46 L CB 0.146 41.912 42.059 -0.488 0.000 1.142 46 L HN 0.937 nan 8.230 nan 0.000 0.473 47 L N 5.179 126.257 121.223 -0.240 0.000 2.433 47 L HA 0.322 4.657 4.340 -0.009 0.000 0.200 47 L C -0.091 176.761 176.870 -0.031 0.000 1.059 47 L CA 0.007 54.762 54.840 -0.142 0.000 0.835 47 L CB 0.129 42.101 42.059 -0.145 0.000 1.076 47 L HN 0.431 nan 8.230 nan 0.000 0.481 48 I N -0.504 120.086 120.570 0.032 0.000 2.686 48 I HA 0.329 4.494 4.170 -0.009 0.000 0.295 48 I C -1.123 175.055 176.117 0.101 0.000 1.114 48 I CA -0.698 60.651 61.300 0.081 0.000 1.038 48 I CB 1.861 39.981 38.000 0.201 0.000 1.238 48 I HN 0.016 nan 8.210 nan 0.000 0.420 49 Y N 0.439 120.709 120.300 -0.051 0.000 2.638 49 Y HA 0.606 5.151 4.550 -0.008 0.000 0.339 49 Y C -0.432 175.481 175.900 0.021 0.000 1.084 49 Y CA -2.056 55.956 58.100 -0.147 0.000 1.068 49 Y CB 0.636 38.848 38.460 -0.412 0.000 1.294 49 Y HN 0.697 nan 8.280 nan 0.000 0.480 50 W N 1.201 122.592 121.300 0.151 0.000 4.849 50 W HA -0.207 4.446 4.660 -0.010 0.000 0.358 50 W C 1.258 177.747 176.519 -0.049 0.000 1.331 50 W CA 1.039 58.365 57.345 -0.030 0.000 0.844 50 W CB -1.482 27.932 29.460 -0.077 0.000 2.434 50 W HN 1.340 nan 8.180 nan 0.000 1.458 51 A N -2.136 120.780 122.820 0.159 0.000 3.925 51 A HA -0.458 3.856 4.320 -0.009 0.000 0.247 51 A C 1.466 179.189 177.584 0.232 0.000 0.630 51 A CA 2.945 55.088 52.037 0.176 0.000 1.174 51 A CB -1.994 17.164 19.000 0.264 0.000 1.222 51 A HN 1.354 nan 8.150 nan 0.000 0.676 52 S N -2.809 112.976 115.700 0.141 0.000 2.911 52 S HA 0.426 4.891 4.470 -0.009 0.000 0.261 52 S C 0.153 174.743 174.600 -0.016 0.000 1.021 52 S CA 0.771 59.020 58.200 0.083 0.000 1.222 52 S CB 0.132 63.384 63.200 0.087 0.000 1.171 52 S HN 0.810 nan 8.310 nan 0.000 0.669 53 T N 3.331 117.807 114.554 -0.129 0.000 2.771 53 T HA 0.410 4.754 4.350 -0.009 0.000 0.291 53 T C -0.192 174.288 174.700 -0.367 0.000 0.954 53 T CA -0.391 61.531 62.100 -0.297 0.000 1.045 53 T CB 1.151 69.705 68.868 -0.524 0.000 0.917 53 T HN 0.358 nan 8.240 nan 0.000 0.484 54 R N 2.360 122.759 120.500 -0.168 0.000 2.438 54 R HA 0.229 4.563 4.340 -0.009 0.000 0.287 54 R C 0.186 176.494 176.300 0.013 0.000 1.077 54 R CA -0.527 55.538 56.100 -0.058 0.000 1.034 54 R CB 0.550 30.855 30.300 0.009 0.000 0.993 54 R HN 0.515 nan 8.270 nan 0.000 0.459 55 E N 1.948 122.210 120.200 0.103 0.000 2.373 55 E HA 0.086 4.430 4.350 -0.009 0.000 0.263 55 E C -0.858 175.799 176.600 0.096 0.000 1.073 55 E CA -0.016 56.504 56.400 0.201 0.000 0.894 55 E CB 1.033 30.805 29.700 0.119 0.000 1.008 55 E HN 0.551 nan 8.360 nan 0.000 0.420 56 S N 2.030 117.782 115.700 0.087 0.000 2.552 56 S HA 0.366 4.830 4.470 -0.009 0.000 0.289 56 S C 1.103 175.720 174.600 0.028 0.000 1.304 56 S CA 0.513 58.744 58.200 0.051 0.000 1.063 56 S CB 0.337 63.559 63.200 0.036 0.000 0.848 56 S HN 0.884 nan 8.310 nan 0.000 0.499 57 G N 1.603 110.421 108.800 0.030 0.000 2.253 57 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.251 57 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.251 57 G C 0.183 175.101 174.900 0.029 0.000 0.998 57 G CA 0.048 45.163 45.100 0.025 0.000 0.621 57 G HN 0.748 nan 8.290 nan 0.000 0.524 58 V N 2.965 122.894 119.914 0.025 0.000 2.555 58 V HA 0.381 4.496 4.120 -0.009 0.000 0.286 58 V C -1.210 174.954 176.094 0.117 0.000 1.044 58 V CA -0.982 61.332 62.300 0.024 0.000 1.026 58 V CB 1.107 32.913 31.823 -0.029 0.000 0.981 58 V HN 0.167 nan 8.190 nan 0.000 0.480 59 P HA 0.011 nan 4.420 nan 0.000 0.266 59 P C 0.506 177.949 177.300 0.238 0.000 1.195 59 P CA 0.124 63.371 63.100 0.244 0.000 0.768 59 P CB 0.447 32.346 31.700 0.332 0.000 0.838 60 D N 2.362 122.830 120.400 0.113 0.000 2.309 60 D HA -0.162 4.472 4.640 -0.009 0.000 0.212 60 D C 1.601 177.916 176.300 0.024 0.000 0.968 60 D CA 0.880 54.921 54.000 0.068 0.000 0.882 60 D CB 0.055 40.874 40.800 0.031 0.000 0.918 60 D HN 0.343 nan 8.370 nan 0.000 0.503 61 R N -0.976 119.504 120.500 -0.034 0.000 2.316 61 R HA 0.006 4.341 4.340 -0.009 0.000 0.202 61 R C -0.117 176.001 176.300 -0.304 0.000 1.029 61 R CA 0.251 56.235 56.100 -0.193 0.000 1.018 61 R CB -0.446 29.680 30.300 -0.291 0.000 0.888 61 R HN 0.072 nan 8.270 nan 0.000 0.471 62 F N 1.936 121.854 119.950 -0.054 0.000 2.404 62 F HA 0.322 4.845 4.527 -0.007 0.000 0.345 62 F C 0.389 176.136 175.800 -0.088 0.000 1.110 62 F CA -0.317 57.634 58.000 -0.083 0.000 1.130 62 F CB 1.711 40.684 39.000 -0.045 0.000 1.129 62 F HN 0.075 nan 8.300 nan 0.000 0.500 63 S N 1.494 117.212 115.700 0.030 0.000 2.556 63 S HA 0.901 5.366 4.470 -0.009 0.000 0.271 63 S C -0.743 173.813 174.600 -0.073 0.000 1.135 63 S CA -0.850 57.342 58.200 -0.013 0.000 0.858 63 S CB 1.688 64.869 63.200 -0.033 0.000 1.114 63 S HN 0.908 nan 8.310 nan 0.000 0.468 64 G N 0.460 109.249 108.800 -0.018 0.000 2.481 64 G HA2 0.762 4.716 3.960 -0.009 0.000 0.315 64 G HA3 0.762 4.716 3.960 -0.009 0.000 0.315 64 G C -0.631 174.329 174.900 0.100 0.000 1.231 64 G CA -0.455 44.660 45.100 0.024 0.000 0.968 64 G HN 1.609 nan 8.290 nan 0.000 0.482 65 S N -0.766 115.033 115.700 0.165 0.000 2.656 65 S HA 0.956 5.420 4.470 -0.009 0.000 0.273 65 S C -0.039 174.693 174.600 0.220 0.000 1.168 65 S CA 0.018 58.306 58.200 0.148 0.000 0.817 65 S CB 1.621 64.854 63.200 0.055 0.000 1.146 65 S HN 2.646 nan 8.310 nan 0.000 0.475 66 G N -0.254 108.599 108.800 0.088 0.000 2.497 66 G HA2 0.414 4.368 3.960 -0.009 0.000 0.686 66 G HA3 0.414 4.368 3.960 -0.009 0.000 0.686 66 G C -0.585 174.201 174.900 -0.191 0.000 1.288 66 G CA -0.123 44.908 45.100 -0.114 0.000 0.899 66 G HN 1.903 nan 8.290 nan 0.000 0.608 67 S N -1.088 114.280 115.700 -0.554 0.000 2.552 67 S HA 0.822 5.286 4.470 -0.009 0.000 0.272 67 S C 1.111 175.445 174.600 -0.444 0.000 1.150 67 S CA 1.314 59.328 58.200 -0.310 0.000 0.849 67 S CB 1.006 64.147 63.200 -0.098 0.000 1.113 67 S HN 2.995 nan 8.310 nan 0.000 0.458 68 G N 2.503 111.238 108.800 -0.108 0.000 3.879 68 G HA2 -0.360 3.594 3.960 -0.009 0.000 0.318 68 G HA3 -0.360 3.594 3.960 -0.009 0.000 0.318 68 G C 0.934 175.827 174.900 -0.011 0.000 1.344 68 G CA 1.663 46.721 45.100 -0.070 0.000 1.024 68 G HN 1.997 nan 8.290 nan 0.000 0.681 69 T N -2.486 111.976 114.554 -0.154 0.000 3.004 69 T HA 0.433 4.778 4.350 -0.009 0.000 0.266 69 T C -0.024 174.611 174.700 -0.109 0.000 0.986 69 T CA 0.972 63.062 62.100 -0.015 0.000 0.902 69 T CB 0.750 69.612 68.868 -0.009 0.000 1.118 69 T HN 0.471 nan 8.240 nan 0.000 0.522 70 D N 1.001 121.112 120.400 -0.482 0.000 2.481 70 D HA 0.538 5.172 4.640 -0.009 0.000 0.246 70 D C -1.360 174.532 176.300 -0.681 0.000 1.109 70 D CA -0.270 53.518 54.000 -0.353 0.000 0.845 70 D CB 1.632 42.315 40.800 -0.195 0.000 1.160 70 D HN 0.215 nan 8.370 nan 0.000 0.534 71 F N 0.102 120.126 119.950 0.123 0.000 2.593 71 F HA 0.511 5.033 4.527 -0.010 0.000 0.320 71 F C 0.522 176.525 175.800 0.338 0.000 1.060 71 F CA -0.581 57.553 58.000 0.223 0.000 0.940 71 F CB 2.387 41.533 39.000 0.244 0.000 1.268 71 F HN -0.089 nan 8.300 nan 0.000 0.475 72 T N 2.499 117.345 114.554 0.486 0.000 2.952 72 T HA 0.516 4.861 4.350 -0.009 0.000 0.305 72 T C -1.760 172.872 174.700 -0.113 0.000 1.064 72 T CA -0.477 61.754 62.100 0.219 0.000 1.008 72 T CB 1.885 70.790 68.868 0.062 0.000 1.078 72 T HN 0.462 nan 8.240 nan 0.000 0.459 73 L N 2.954 123.787 121.223 -0.650 0.000 2.307 73 L HA 0.768 5.103 4.340 -0.009 0.000 0.284 73 L C -0.516 176.049 176.870 -0.508 0.000 1.023 73 L CA 0.274 54.514 54.840 -1.000 0.000 0.810 73 L CB 1.459 42.430 42.059 -1.814 0.000 1.231 73 L HN 0.646 nan 8.230 nan 0.000 0.423 74 T N 6.310 120.656 114.554 -0.347 0.000 2.824 74 T HA 0.583 4.927 4.350 -0.009 0.000 0.282 74 T C -0.325 174.213 174.700 -0.269 0.000 0.993 74 T CA -0.153 61.793 62.100 -0.257 0.000 0.967 74 T CB 1.083 69.847 68.868 -0.173 0.000 0.960 74 T HN 0.434 nan 8.240 nan 0.000 0.441 75 I N 3.180 123.562 120.570 -0.314 0.000 2.371 75 I HA 0.158 4.322 4.170 -0.009 0.000 0.282 75 I C 1.697 177.636 176.117 -0.297 0.000 1.031 75 I CA -0.502 60.542 61.300 -0.427 0.000 1.180 75 I CB 1.538 39.248 38.000 -0.483 0.000 1.336 75 I HN 0.806 nan 8.210 nan 0.000 0.467 76 S N 3.274 118.819 115.700 -0.257 0.000 2.365 76 S HA -0.156 4.308 4.470 -0.009 0.000 0.225 76 S C 0.997 175.503 174.600 -0.156 0.000 1.039 76 S CA 0.996 59.091 58.200 -0.175 0.000 1.033 76 S CB -0.048 63.066 63.200 -0.142 0.000 0.887 76 S HN 0.564 nan 8.310 nan 0.000 0.447 77 S N 0.420 116.014 115.700 -0.178 0.000 2.775 77 S HA 0.537 5.001 4.470 -0.009 0.000 0.277 77 S C -0.892 173.615 174.600 -0.155 0.000 1.156 77 S CA -0.893 57.225 58.200 -0.136 0.000 1.081 77 S CB 0.758 63.897 63.200 -0.102 0.000 1.054 77 S HN 0.494 nan 8.310 nan 0.000 0.482 78 L N 5.078 126.221 121.223 -0.134 0.000 2.490 78 L HA 0.366 4.700 4.340 -0.009 0.000 0.274 78 L C -0.020 176.808 176.870 -0.071 0.000 1.201 78 L CA 1.165 55.935 54.840 -0.116 0.000 0.869 78 L CB 0.530 42.539 42.059 -0.084 0.000 1.123 78 L HN 0.703 nan 8.230 nan 0.000 0.484 79 Q N 3.168 122.938 119.800 -0.050 0.000 2.387 79 Q HA 0.494 4.828 4.340 -0.009 0.000 0.273 79 Q C 0.818 176.830 176.000 0.019 0.000 1.089 79 Q CA -0.276 55.519 55.803 -0.013 0.000 0.824 79 Q CB 1.781 30.515 28.738 -0.006 0.000 1.367 79 Q HN 0.834 nan 8.270 nan 0.000 0.443 80 A N 1.545 124.379 122.820 0.022 0.000 1.927 80 A HA -0.284 4.030 4.320 -0.009 0.000 0.220 80 A C 1.660 179.277 177.584 0.055 0.000 1.185 80 A CA 2.349 54.406 52.037 0.033 0.000 0.639 80 A CB -0.653 18.363 19.000 0.025 0.000 0.820 80 A HN 0.888 nan 8.150 nan 0.000 0.451 81 E N -0.685 119.553 120.200 0.064 0.000 2.472 81 E HA -0.140 4.204 4.350 -0.009 0.000 0.200 81 E C 0.159 176.842 176.600 0.138 0.000 1.046 81 E CA 0.948 57.400 56.400 0.087 0.000 0.871 81 E CB -0.250 29.502 29.700 0.086 0.000 0.806 81 E HN 0.506 nan 8.360 nan 0.000 0.533 82 D N 1.103 121.597 120.400 0.158 0.000 2.340 82 D HA 0.026 4.660 4.640 -0.009 0.000 0.220 82 D C 0.088 176.555 176.300 0.278 0.000 1.039 82 D CA 0.138 54.300 54.000 0.271 0.000 0.866 82 D CB 0.443 41.362 40.800 0.199 0.000 0.913 82 D HN 0.035 nan 8.370 nan 0.000 0.523 83 V N 1.330 121.342 119.914 0.163 0.000 2.450 83 V HA 0.435 4.549 4.120 -0.009 0.000 0.281 83 V C 0.620 176.777 176.094 0.106 0.000 1.019 83 V CA 0.189 62.571 62.300 0.137 0.000 1.062 83 V CB 0.163 32.033 31.823 0.079 0.000 0.979 83 V HN 0.264 nan 8.190 nan 0.000 0.477 84 A N 4.740 127.623 122.820 0.106 0.000 2.410 84 A HA 0.699 5.013 4.320 -0.009 0.000 0.300 84 A C -1.274 176.235 177.584 -0.125 0.000 1.077 84 A CA -0.516 51.481 52.037 -0.068 0.000 0.610 84 A CB 0.850 19.716 19.000 -0.223 0.000 1.371 84 A HN 0.468 nan 8.150 nan 0.000 0.510 85 V N 0.573 120.326 119.914 -0.268 0.000 2.472 85 V HA 0.571 4.685 4.120 -0.009 0.000 0.290 85 V C -1.190 174.591 176.094 -0.520 0.000 1.037 85 V CA -0.117 62.015 62.300 -0.279 0.000 0.908 85 V CB 0.972 32.624 31.823 -0.284 0.000 0.985 85 V HN 0.662 nan 8.190 nan 0.000 0.454 86 Y N 3.616 123.821 120.300 -0.158 0.000 2.393 86 Y HA 0.691 5.236 4.550 -0.008 0.000 0.341 86 Y C -0.589 175.312 175.900 0.001 0.000 0.988 86 Y CA -0.658 57.457 58.100 0.026 0.000 1.078 86 Y CB 1.774 40.326 38.460 0.154 0.000 1.203 86 Y HN 0.522 nan 8.280 nan 0.000 0.453 87 Y N 1.141 121.757 120.300 0.526 0.000 2.499 87 Y HA 0.591 5.136 4.550 -0.009 0.000 0.347 87 Y C -0.060 175.971 175.900 0.219 0.000 0.987 87 Y CA -1.562 56.780 58.100 0.403 0.000 1.044 87 Y CB 1.456 40.203 38.460 0.479 0.000 1.245 87 Y HN 0.732 nan 8.280 nan 0.000 0.461 88 c N -0.347 118.239 118.600 -0.023 0.000 2.399 88 c HA 0.891 5.455 4.570 -0.009 0.000 0.348 88 c C -0.663 173.117 174.090 -0.517 0.000 1.183 88 c CA -0.607 55.315 56.329 -0.679 0.000 2.023 88 c CB 1.249 43.067 42.510 -1.154 0.000 2.361 88 c HN 0.900 nan 8.230 nan 0.000 0.521 89 D N 0.708 120.734 120.400 -0.624 0.000 2.990 89 D HA 0.483 5.118 4.640 -0.009 0.000 0.227 89 D C -1.098 174.971 176.300 -0.385 0.000 1.249 89 D CA -0.017 53.572 54.000 -0.686 0.000 0.891 89 D CB 1.689 41.777 40.800 -1.186 0.000 1.647 89 D HN 0.843 nan 8.370 nan 0.000 0.530 90 Q N 1.567 121.202 119.800 -0.274 0.000 2.282 90 Q HA 0.482 4.816 4.340 -0.009 0.000 0.260 90 Q C -1.181 174.684 176.000 -0.225 0.000 0.964 90 Q CA -0.581 55.074 55.803 -0.247 0.000 0.880 90 Q CB 1.350 29.976 28.738 -0.187 0.000 1.286 90 Q HN 0.572 nan 8.270 nan 0.000 0.445 91 Y N 0.773 120.804 120.300 -0.449 0.000 2.672 91 Y HA 0.353 4.897 4.550 -0.010 0.000 0.272 91 Y C -0.180 175.361 175.900 -0.598 0.000 1.055 91 Y CA -1.155 56.266 58.100 -1.132 0.000 1.151 91 Y CB -0.379 37.477 38.460 -1.007 0.000 1.190 91 Y HN 0.748 nan 8.280 nan 0.000 0.574 92 Y N 0.962 120.986 120.300 -0.460 0.000 2.269 92 Y HA 0.351 4.896 4.550 -0.009 0.000 0.294 92 Y C 0.396 176.175 175.900 -0.203 0.000 1.120 92 Y CA 0.645 58.495 58.100 -0.415 0.000 1.159 92 Y CB 0.405 38.671 38.460 -0.324 0.000 1.024 92 Y HN 0.213 nan 8.280 nan 0.000 0.532 93 S N 0.158 115.804 115.700 -0.091 0.000 2.575 93 S HA 0.332 4.796 4.470 -0.009 0.000 0.278 93 S C -1.620 173.049 174.600 0.115 0.000 1.139 93 S CA -0.788 57.361 58.200 -0.086 0.000 0.954 93 S CB 0.306 63.438 63.200 -0.113 0.000 1.054 93 S HN 0.321 nan 8.310 nan 0.000 0.483 94 H N 3.955 123.077 119.070 0.088 0.000 2.815 94 H HA 0.258 4.809 4.556 -0.009 0.000 0.350 94 H C -1.923 173.399 175.328 -0.010 0.000 1.080 94 H CA -0.645 55.356 56.048 -0.079 0.000 1.433 94 H CB 0.431 30.050 29.762 -0.238 0.000 1.432 94 H HN 0.498 nan 8.280 nan 0.000 0.592 95 P HA 0.067 nan 4.420 nan 0.000 0.281 95 P C -0.554 176.874 177.300 0.215 0.000 1.252 95 P CA -0.347 62.829 63.100 0.126 0.000 0.778 95 P CB 0.587 32.336 31.700 0.081 0.000 0.895 96 Y N 1.007 121.368 120.300 0.101 0.000 2.480 96 Y HA 0.270 4.815 4.550 -0.009 0.000 0.338 96 Y C 1.428 177.382 175.900 0.090 0.000 1.220 96 Y CA -0.453 57.681 58.100 0.057 0.000 1.430 96 Y CB 0.219 38.721 38.460 0.071 0.000 1.311 96 Y HN 0.424 nan 8.280 nan 0.000 0.575 97 S N 1.408 117.246 115.700 0.230 0.000 2.541 97 S HA 0.710 5.174 4.470 -0.009 0.000 0.271 97 S C -1.324 173.354 174.600 0.130 0.000 1.133 97 S CA -1.006 57.308 58.200 0.191 0.000 0.876 97 S CB 1.372 64.650 63.200 0.130 0.000 1.105 97 S HN 0.233 nan 8.310 nan 0.000 0.470 98 F N 1.405 121.333 119.950 -0.037 0.000 2.403 98 F HA 0.734 5.255 4.527 -0.009 0.000 0.326 98 F C 1.368 177.166 175.800 -0.004 0.000 1.081 98 F CA 0.258 58.219 58.000 -0.065 0.000 1.041 98 F CB 1.334 40.216 39.000 -0.196 0.000 1.234 98 F HN 0.992 nan 8.300 nan 0.000 0.503 99 G N 0.578 109.502 108.800 0.207 0.000 2.621 99 G HA2 0.209 4.163 3.960 -0.009 0.000 0.271 99 G HA3 0.209 4.163 3.960 -0.009 0.000 0.271 99 G C 0.414 175.507 174.900 0.322 0.000 1.236 99 G CA -0.421 44.798 45.100 0.200 0.000 0.958 99 G HN 0.641 nan 8.290 nan 0.000 0.512 100 Q N -0.306 119.649 119.800 0.258 0.000 2.435 100 Q HA 0.222 4.557 4.340 -0.009 0.000 0.207 100 Q C 0.817 177.023 176.000 0.343 0.000 0.956 100 Q CA 1.040 57.002 55.803 0.264 0.000 0.917 100 Q CB -0.270 28.566 28.738 0.164 0.000 0.997 100 Q HN 1.804 nan 8.270 nan 0.000 0.497 101 G N 0.142 109.135 108.800 0.321 0.000 2.712 101 G HA2 -0.120 3.835 3.960 -0.009 0.000 0.686 101 G HA3 -0.120 3.835 3.960 -0.009 0.000 0.686 101 G C -0.943 173.966 174.900 0.016 0.000 1.181 101 G CA -0.264 44.825 45.100 -0.019 0.000 0.762 101 G HN 0.194 nan 8.290 nan 0.000 0.641 102 T N 1.953 116.505 114.554 -0.004 0.000 2.841 102 T HA 0.601 4.945 4.350 -0.009 0.000 0.285 102 T C 0.023 174.771 174.700 0.081 0.000 0.991 102 T CA -0.597 61.553 62.100 0.083 0.000 0.966 102 T CB 1.524 70.487 68.868 0.159 0.000 0.962 102 T HN 0.666 nan 8.240 nan 0.000 0.438 103 K N 2.522 122.960 120.400 0.064 0.000 2.258 103 K HA 0.485 4.799 4.320 -0.009 0.000 0.284 103 K C -0.405 176.257 176.600 0.104 0.000 1.051 103 K CA -0.766 55.562 56.287 0.068 0.000 0.923 103 K CB 1.052 33.576 32.500 0.039 0.000 1.046 103 K HN 0.473 nan 8.250 nan 0.000 0.474 104 L N 2.199 123.517 121.223 0.159 0.000 2.305 104 L HA 0.608 4.942 4.340 -0.009 0.000 0.284 104 L C 0.134 177.069 176.870 0.107 0.000 1.013 104 L CA 0.245 55.170 54.840 0.142 0.000 0.819 104 L CB 0.907 43.097 42.059 0.219 0.000 1.227 104 L HN 0.885 nan 8.230 nan 0.000 0.417 105 E N 4.538 124.776 120.200 0.064 0.000 2.392 105 E HA 0.678 5.022 4.350 -0.009 0.000 0.269 105 E C -0.713 175.906 176.600 0.032 0.000 0.924 105 E CA -0.786 55.643 56.400 0.048 0.000 0.784 105 E CB 1.463 31.185 29.700 0.037 0.000 1.292 105 E HN 0.549 nan 8.360 nan 0.000 0.447 106 I N 0.000 120.586 120.570 0.027 0.000 2.984 106 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 106 I CA 0.000 61.309 61.300 0.016 0.000 1.566 106 I CB 0.000 38.009 38.000 0.015 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494