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 3bqq_1_B DATA FIRST_RESID 2 DATA SEQUENCE GGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcP 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 2 G C 0.000 174.877 174.900 -0.039 0.000 0.000 2 G CA 0.000 45.104 45.100 0.006 0.000 0.000 3 G N 0.877 109.617 108.800 -0.101 0.000 2.450 3 G HA2 -0.062 3.898 3.960 0.001 0.000 0.220 3 G HA3 -0.062 3.898 3.960 0.001 0.000 0.220 3 G C 1.182 175.897 174.900 -0.309 0.000 1.130 3 G CA 1.100 46.052 45.100 -0.247 0.000 0.760 3 G HN 0.326 nan 8.290 nan 0.000 0.557 4 F N -0.475 119.452 119.950 -0.038 0.000 2.727 4 F HA 0.255 4.782 4.527 0.001 0.000 0.302 4 F C 2.369 177.986 175.800 -0.305 0.000 1.097 4 F CA -1.029 56.873 58.000 -0.164 0.000 1.330 4 F CB -0.440 38.469 39.000 -0.153 0.000 1.084 4 F HN 0.200 nan 8.300 nan 0.000 0.578 5 c N 0.602 119.173 118.600 -0.050 0.000 2.413 5 c HA -0.227 4.344 4.570 0.001 0.000 0.277 5 c C 2.999 177.014 174.090 -0.125 0.000 1.228 5 c CA 1.979 58.250 56.329 -0.096 0.000 1.731 5 c CB -0.674 41.806 42.510 -0.049 0.000 2.042 5 c HN 0.519 nan 8.230 nan 0.000 0.468 6 E N 0.105 120.267 120.200 -0.064 0.000 2.072 6 E HA -0.141 4.210 4.350 0.001 0.000 0.191 6 E C 2.108 178.653 176.600 -0.093 0.000 0.985 6 E CA 1.703 58.078 56.400 -0.041 0.000 0.801 6 E CB -0.737 28.994 29.700 0.052 0.000 0.750 6 E HN 0.458 nan 8.360 nan 0.000 0.452 7 V N -0.127 119.753 119.914 -0.056 0.000 2.407 7 V HA -0.257 3.864 4.120 0.001 0.000 0.248 7 V C 2.452 178.333 176.094 -0.356 0.000 1.055 7 V CA 1.995 64.225 62.300 -0.117 0.000 1.049 7 V CB -0.383 31.499 31.823 0.098 0.000 0.662 7 V HN 0.679 nan 8.190 nan 0.000 0.455 8 c N 0.333 118.542 118.600 -0.652 0.000 2.413 8 c HA -0.187 4.383 4.570 0.001 0.000 0.276 8 c C 2.745 176.671 174.090 -0.273 0.000 1.236 8 c CA 1.867 57.729 56.329 -0.778 0.000 1.735 8 c CB -1.160 40.856 42.510 -0.824 0.000 2.031 8 c HN 0.629 nan 8.230 nan 0.000 0.474 9 K N 0.296 120.574 120.400 -0.202 0.000 2.057 9 K HA -0.127 4.193 4.320 0.001 0.000 0.207 9 K C 2.274 178.823 176.600 -0.084 0.000 1.049 9 K CA 1.447 57.671 56.287 -0.105 0.000 0.931 9 K CB -0.224 32.227 32.500 -0.082 0.000 0.714 9 K HN 0.547 nan 8.250 nan 0.000 0.440 10 K N 0.748 121.067 120.400 -0.134 0.000 2.032 10 K HA -0.171 4.150 4.320 0.001 0.000 0.209 10 K C 2.167 178.748 176.600 -0.032 0.000 1.048 10 K CA 1.123 57.331 56.287 -0.132 0.000 0.927 10 K CB -0.229 32.089 32.500 -0.305 0.000 0.712 10 K HN 0.027 nan 8.250 nan 0.000 0.441 11 L N 0.947 122.158 121.223 -0.020 0.000 2.027 11 L HA -0.147 4.193 4.340 0.001 0.000 0.206 11 L C 2.042 178.997 176.870 0.141 0.000 1.074 11 L CA 1.436 56.336 54.840 0.101 0.000 0.745 11 L CB -0.261 41.892 42.059 0.156 0.000 0.898 11 L HN -0.108 nan 8.230 nan 0.000 0.433 12 V N 0.071 120.036 119.914 0.086 0.000 2.358 12 V HA -0.174 3.947 4.120 0.001 0.000 0.246 12 V C 2.639 178.762 176.094 0.048 0.000 1.047 12 V CA 1.625 63.969 62.300 0.074 0.000 1.035 12 V CB -1.667 30.192 31.823 0.060 0.000 0.658 12 V HN 0.627 nan 8.190 nan 0.000 0.452 13 G N -1.113 107.709 108.800 0.037 0.000 2.476 13 G HA2 -0.370 3.590 3.960 0.001 0.000 0.218 13 G HA3 -0.370 3.590 3.960 0.001 0.000 0.218 13 G C 1.545 176.467 174.900 0.037 0.000 1.164 13 G CA 1.382 46.498 45.100 0.025 0.000 0.768 13 G HN 0.544 nan 8.290 nan 0.000 0.560 14 Y N 0.691 120.975 120.300 -0.027 0.000 2.097 14 Y HA -0.089 4.462 4.550 0.001 0.000 0.282 14 Y C 2.610 178.487 175.900 -0.038 0.000 1.152 14 Y CA 1.407 59.489 58.100 -0.030 0.000 1.136 14 Y CB -0.423 38.033 38.460 -0.007 0.000 0.975 14 Y HN 0.103 nan 8.280 nan 0.000 0.498 15 L N 0.760 121.949 121.223 -0.055 0.000 2.012 15 L HA -0.207 4.134 4.340 0.001 0.000 0.210 15 L C 1.838 178.611 176.870 -0.161 0.000 1.073 15 L CA 2.312 57.078 54.840 -0.123 0.000 0.748 15 L CB -1.121 40.950 42.059 0.020 0.000 0.891 15 L HN 0.472 nan 8.230 nan 0.000 0.431 16 D N -0.443 119.900 120.400 -0.095 0.000 2.400 16 D HA -0.112 4.529 4.640 0.001 0.000 0.243 16 D C 1.391 177.628 176.300 -0.105 0.000 1.184 16 D CA 0.144 54.098 54.000 -0.076 0.000 0.853 16 D CB -0.081 40.703 40.800 -0.027 0.000 0.944 16 D HN 0.552 nan 8.370 nan 0.000 0.501 17 R N -0.395 119.997 120.500 -0.180 0.000 2.555 17 R HA 0.072 4.412 4.340 0.001 0.000 0.312 17 R C 0.275 176.435 176.300 -0.233 0.000 0.938 17 R CA -0.196 55.797 56.100 -0.178 0.000 1.112 17 R CB -0.487 29.719 30.300 -0.156 0.000 1.535 17 R HN 0.026 nan 8.270 nan 0.000 0.525 18 N N 0.780 119.288 118.700 -0.321 0.000 2.171 18 N HA 0.158 4.898 4.740 0.001 0.000 0.212 18 N C -0.060 175.337 175.510 -0.188 0.000 1.184 18 N CA -0.213 52.666 53.050 -0.285 0.000 0.888 18 N CB 0.489 38.727 38.487 -0.416 0.000 1.038 18 N HN 0.143 nan 8.380 nan 0.000 0.517 19 L N 0.700 121.832 121.223 -0.153 0.000 2.331 19 L HA 0.651 4.991 4.340 0.001 0.000 0.275 19 L C 0.762 177.590 176.870 -0.070 0.000 1.022 19 L CA -0.832 53.952 54.840 -0.092 0.000 0.812 19 L CB 1.412 43.430 42.059 -0.069 0.000 1.257 19 L HN 0.214 nan 8.230 nan 0.000 0.435 20 E N 0.635 120.804 120.200 -0.050 0.000 2.312 20 E HA 0.455 4.806 4.350 0.001 0.000 0.259 20 E C 0.685 177.268 176.600 -0.028 0.000 1.122 20 E CA 0.126 56.503 56.400 -0.039 0.000 0.922 20 E CB 0.555 nan 29.700 nan 0.000 1.109 20 E HN 0.666 nan 8.360 nan 0.000 0.442 21 K N -0.140 120.246 120.400 -0.024 0.000 2.439 21 K HA -0.023 4.297 4.320 0.001 0.000 0.197 21 K C 1.515 178.108 176.600 -0.012 0.000 1.041 21 K CA 1.358 57.635 56.287 -0.017 0.000 0.970 21 K CB -0.526 31.964 32.500 -0.017 0.000 0.773 21 K HN 0.617 nan 8.250 nan 0.000 0.479 22 N N 0.092 118.783 118.700 -0.014 0.000 2.280 22 N HA 0.026 4.766 4.740 0.001 0.000 0.192 22 N C -0.484 175.020 175.510 -0.009 0.000 1.109 22 N CA -0.177 52.867 53.050 -0.011 0.000 0.855 22 N CB 0.244 38.724 38.487 -0.012 0.000 0.974 22 N HN 0.246 nan 8.380 nan 0.000 0.482 23 S N 0.962 116.655 115.700 -0.011 0.000 2.552 23 S HA -0.021 4.450 4.470 0.001 0.000 0.289 23 S C 0.603 175.201 174.600 -0.004 0.000 1.304 23 S CA -0.162 58.033 58.200 -0.009 0.000 1.063 23 S CB 0.975 64.168 63.200 -0.012 0.000 0.848 23 S HN 0.320 nan 8.310 nan 0.000 0.499 24 T N 1.253 115.806 114.554 -0.003 0.000 2.813 24 T HA 0.238 4.588 4.350 0.001 0.000 0.297 24 T C 1.095 175.796 174.700 0.002 0.000 1.036 24 T CA -0.580 61.520 62.100 -0.000 0.000 1.044 24 T CB 0.444 69.311 68.868 -0.000 0.000 0.993 24 T HN 0.561 nan 8.240 nan 0.000 0.535 25 K N 0.248 120.650 120.400 0.003 0.000 2.097 25 K HA -0.176 4.144 4.320 0.001 0.000 0.206 25 K C 2.432 179.034 176.600 0.004 0.000 1.049 25 K CA 1.311 57.601 56.287 0.004 0.000 0.933 25 K CB -0.198 32.304 32.500 0.004 0.000 0.717 25 K HN 0.544 nan 8.250 nan 0.000 0.442 26 Q N 1.536 121.338 119.800 0.004 0.000 2.050 26 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 26 Q C 1.501 177.505 176.000 0.007 0.000 0.980 26 Q CA 1.732 57.538 55.803 0.005 0.000 0.840 26 Q CB 0.041 28.781 28.738 0.004 0.000 0.898 26 Q HN 0.317 nan 8.270 nan 0.000 0.424 27 E N -0.616 119.587 120.200 0.005 0.000 2.106 27 E HA -0.133 4.218 4.350 0.001 0.000 0.192 27 E C 1.955 178.559 176.600 0.008 0.000 0.984 27 E CA 1.110 57.513 56.400 0.004 0.000 0.806 27 E CB -0.096 29.603 29.700 -0.002 0.000 0.750 27 E HN 0.406 nan 8.360 nan 0.000 0.458 28 I N 0.604 121.179 120.570 0.008 0.000 2.252 28 I HA -0.226 3.945 4.170 0.001 0.000 0.245 28 I C 2.361 178.489 176.117 0.020 0.000 1.102 28 I CA 0.374 61.682 61.300 0.013 0.000 1.385 28 I CB -0.120 37.888 38.000 0.012 0.000 1.064 28 I HN 0.150 nan 8.210 nan 0.000 0.414 29 L N 1.468 122.700 121.223 0.014 0.000 2.012 29 L HA -0.203 4.138 4.340 0.001 0.000 0.210 29 L C 2.573 179.458 176.870 0.025 0.000 1.073 29 L CA 2.285 57.134 54.840 0.014 0.000 0.748 29 L CB -0.948 41.115 42.059 0.007 0.000 0.891 29 L HN 0.206 nan 8.230 nan 0.000 0.431 30 A N -0.588 122.248 122.820 0.027 0.000 1.908 30 A HA -0.127 4.194 4.320 0.001 0.000 0.218 30 A C 2.433 180.053 177.584 0.059 0.000 1.181 30 A CA 2.076 54.136 52.037 0.038 0.000 0.627 30 A CB -1.187 17.831 19.000 0.031 0.000 0.818 30 A HN 0.623 nan 8.150 nan 0.000 0.445 31 A N -0.570 122.282 122.820 0.055 0.000 1.929 31 A HA 0.072 4.392 4.320 0.001 0.000 0.216 31 A C 2.146 179.800 177.584 0.117 0.000 1.176 31 A CA 1.264 53.349 52.037 0.079 0.000 0.628 31 A CB -0.525 18.498 19.000 0.039 0.000 0.816 31 A HN 0.453 nan 8.150 nan 0.000 0.444 32 L N -0.501 120.772 121.223 0.084 0.000 2.083 32 L HA -0.192 4.149 4.340 0.001 0.000 0.209 32 L C 2.246 179.168 176.870 0.086 0.000 1.083 32 L CA 1.548 56.439 54.840 0.084 0.000 0.752 32 L CB -0.388 41.694 42.059 0.038 0.000 0.899 32 L HN 0.467 nan 8.230 nan 0.000 0.433 33 E N -0.465 119.779 120.200 0.072 0.000 2.502 33 E HA -0.081 4.270 4.350 0.001 0.000 0.194 33 E C 1.973 178.627 176.600 0.090 0.000 1.062 33 E CA 0.669 57.107 56.400 0.063 0.000 0.867 33 E CB 0.159 29.883 29.700 0.040 0.000 0.888 33 E HN 0.468 nan 8.360 nan 0.000 0.510 34 K N 0.500 120.986 120.400 0.143 0.000 2.370 34 K HA 0.186 4.506 4.320 0.001 0.000 0.194 34 K C 1.934 178.720 176.600 0.310 0.000 1.070 34 K CA 0.535 56.951 56.287 0.215 0.000 0.998 34 K CB -0.404 32.261 32.500 0.276 0.000 0.911 34 K HN 0.165 nan 8.250 nan 0.000 0.533 35 G N 0.622 109.589 108.800 0.279 0.000 2.422 35 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 35 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 35 G C 1.852 176.803 174.900 0.086 0.000 1.146 35 G CA 1.305 46.567 45.100 0.271 0.000 0.769 35 G HN 0.541 nan 8.290 nan 0.000 0.547 36 c N 1.534 120.181 118.600 0.079 0.000 2.411 36 c HA -0.059 4.512 4.570 0.001 0.000 0.279 36 c C 3.387 177.448 174.090 -0.048 0.000 1.288 36 c CA 1.419 57.767 56.329 0.031 0.000 1.764 36 c CB -0.922 41.626 42.510 0.063 0.000 1.974 36 c HN 0.600 nan 8.230 nan 0.000 0.498 37 S N -0.103 115.527 115.700 -0.117 0.000 2.515 37 S HA -0.004 4.466 4.470 0.001 0.000 0.231 37 S C 1.120 175.416 174.600 -0.507 0.000 0.987 37 S CA 0.988 59.004 58.200 -0.307 0.000 0.936 37 S CB -0.654 62.306 63.200 -0.401 0.000 0.766 37 S HN 0.607 nan 8.310 nan 0.000 0.528 38 F N 0.439 120.226 119.950 -0.273 0.000 2.721 38 F HA 0.494 5.021 4.527 0.001 0.000 0.301 38 F C 0.568 176.158 175.800 -0.350 0.000 1.096 38 F CA -0.778 56.989 58.000 -0.387 0.000 1.308 38 F CB -0.040 38.482 39.000 -0.797 0.000 1.086 38 F HN 0.114 nan 8.300 nan 0.000 0.587 39 L N 1.074 122.216 121.223 -0.135 0.000 2.453 39 L HA 0.269 4.610 4.340 0.001 0.000 0.261 39 L C -1.953 174.910 176.870 -0.011 0.000 1.179 39 L CA -2.010 52.778 54.840 -0.086 0.000 0.813 39 L CB -0.385 41.635 42.059 -0.065 0.000 1.110 39 L HN -0.226 nan 8.230 nan 0.000 0.466 40 P HA 0.010 nan 4.420 nan 0.000 0.265 40 P C -0.075 177.311 177.300 0.143 0.000 1.187 40 P CA -0.039 63.123 63.100 0.102 0.000 0.766 40 P CB 0.455 32.255 31.700 0.167 0.000 0.820 41 D N 3.558 124.003 120.400 0.074 0.000 2.133 41 D HA -0.169 4.471 4.640 0.001 0.000 0.192 41 D C -0.648 175.679 176.300 0.044 0.000 1.001 41 D CA 2.022 56.046 54.000 0.041 0.000 0.844 41 D CB -1.924 38.883 40.800 0.011 0.000 0.944 41 D HN 0.445 nan 8.370 nan 0.000 0.447 42 P HA -0.115 nan 4.420 nan 0.000 0.221 42 P C 0.767 177.977 177.300 -0.151 0.000 1.145 42 P CA 0.959 64.011 63.100 -0.080 0.000 0.795 42 P CB -0.117 31.494 31.700 -0.148 0.000 0.775 43 Y N -1.143 119.156 120.300 -0.001 0.000 2.482 43 Y HA 0.047 4.597 4.550 0.000 0.000 0.270 43 Y C 2.599 178.514 175.900 0.025 0.000 1.152 43 Y CA 0.385 58.492 58.100 0.012 0.000 1.292 43 Y CB -0.375 38.088 38.460 0.005 0.000 1.070 43 Y HN 0.005 nan 8.280 nan 0.000 0.528 44 Q N 0.853 120.733 119.800 0.134 0.000 1.993 44 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 44 Q C 1.810 177.864 176.000 0.090 0.000 0.984 44 Q CA 1.586 57.441 55.803 0.088 0.000 0.837 44 Q CB 0.107 28.865 28.738 0.033 0.000 0.902 44 Q HN 0.160 nan 8.270 nan 0.000 0.423 45 K N 0.464 120.906 120.400 0.070 0.000 2.148 45 K HA -0.182 4.139 4.320 0.001 0.000 0.204 45 K C 1.997 178.673 176.600 0.127 0.000 1.050 45 K CA 1.348 57.681 56.287 0.076 0.000 0.942 45 K CB -0.272 32.257 32.500 0.049 0.000 0.724 45 K HN 0.458 nan 8.250 nan 0.000 0.446 46 Q N 0.550 120.439 119.800 0.148 0.000 2.046 46 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 46 Q C 2.355 178.556 176.000 0.334 0.000 0.975 46 Q CA 1.659 57.611 55.803 0.249 0.000 0.836 46 Q CB -0.232 28.621 28.738 0.192 0.000 0.896 46 Q HN 0.327 nan 8.270 nan 0.000 0.428 47 c N 1.303 120.064 118.600 0.269 0.000 2.393 47 c HA -0.195 4.376 4.570 0.001 0.000 0.276 47 c C 2.165 176.387 174.090 0.220 0.000 1.215 47 c CA 1.543 58.031 56.329 0.266 0.000 1.743 47 c CB -1.084 41.541 42.510 0.193 0.000 2.044 47 c HN 0.647 nan 8.230 nan 0.000 0.464 48 D N -0.400 120.088 120.400 0.148 0.000 2.116 48 D HA -0.211 4.430 4.640 0.001 0.000 0.193 48 D C 2.137 178.485 176.300 0.079 0.000 0.998 48 D CA 1.697 55.752 54.000 0.092 0.000 0.836 48 D CB -0.729 40.113 40.800 0.070 0.000 0.951 48 D HN 0.736 nan 8.370 nan 0.000 0.449 49 Q N -0.723 119.159 119.800 0.136 0.000 2.046 49 Q HA -0.168 4.172 4.340 0.001 0.000 0.200 49 Q C 2.200 178.197 176.000 -0.006 0.000 0.975 49 Q CA 0.871 56.755 55.803 0.135 0.000 0.836 49 Q CB -0.259 28.650 28.738 0.285 0.000 0.896 49 Q HN 0.230 nan 8.270 nan 0.000 0.428 50 F N 0.737 120.548 119.950 -0.232 0.000 2.063 50 F HA -0.277 4.251 4.527 0.001 0.000 0.298 50 F C 1.945 177.618 175.800 -0.212 0.000 1.109 50 F CA 1.753 59.393 58.000 -0.599 0.000 1.212 50 F CB -0.731 38.002 39.000 -0.446 0.000 0.973 50 F HN -0.074 nan 8.300 nan 0.000 0.480 51 V N 0.689 120.405 119.914 -0.330 0.000 2.343 51 V HA -0.311 3.809 4.120 0.001 0.000 0.247 51 V C 2.792 178.740 176.094 -0.243 0.000 1.051 51 V CA 1.868 63.965 62.300 -0.339 0.000 1.036 51 V CB -1.680 30.087 31.823 -0.093 0.000 0.654 51 V HN 0.549 nan 8.190 nan 0.000 0.451 52 A N -0.339 122.393 122.820 -0.147 0.000 1.933 52 A HA -0.248 4.072 4.320 0.001 0.000 0.218 52 A C 2.148 179.647 177.584 -0.142 0.000 1.175 52 A CA 1.985 53.958 52.037 -0.107 0.000 0.628 52 A CB -0.408 18.562 19.000 -0.050 0.000 0.814 52 A HN 0.654 nan 8.150 nan 0.000 0.444 53 E N -2.461 117.630 120.200 -0.182 0.000 2.299 53 E HA -0.038 4.313 4.350 0.001 0.000 0.193 53 E C 0.539 176.912 176.600 -0.379 0.000 0.998 53 E CA 0.707 56.972 56.400 -0.226 0.000 0.851 53 E CB -0.008 29.589 29.700 -0.172 0.000 0.795 53 E HN 0.808 nan 8.360 nan 0.000 0.492 54 Y N 0.015 120.046 120.300 -0.449 0.000 2.557 54 Y HA 0.178 4.729 4.550 0.001 0.000 0.247 54 Y C 1.715 177.412 175.900 -0.337 0.000 1.164 54 Y CA -0.312 57.529 58.100 -0.432 0.000 1.218 54 Y CB 0.620 38.645 38.460 -0.724 0.000 1.210 54 Y HN -0.027 nan 8.280 nan 0.000 0.529 55 E N 0.996 121.092 120.200 -0.173 0.000 2.058 55 E HA -0.184 4.166 4.350 0.001 0.000 0.194 55 E C -0.794 175.760 176.600 -0.076 0.000 0.997 55 E CA 1.510 57.834 56.400 -0.126 0.000 0.801 55 E CB -0.510 29.127 29.700 -0.105 0.000 0.746 55 E HN 0.317 nan 8.360 nan 0.000 0.450 56 P HA -0.184 nan 4.420 nan 0.000 0.214 56 P C 1.664 178.946 177.300 -0.031 0.000 1.163 56 P CA 1.967 65.037 63.100 -0.050 0.000 0.883 56 P CB -0.183 31.482 31.700 -0.059 0.000 0.788 57 V N -3.145 116.751 119.914 -0.030 0.000 2.515 57 V HA -0.186 3.935 4.120 0.001 0.000 0.250 57 V C 2.192 178.303 176.094 0.027 0.000 1.058 57 V CA 1.527 63.830 62.300 0.006 0.000 1.064 57 V CB -1.833 30.004 31.823 0.025 0.000 0.675 57 V HN -0.006 nan 8.190 nan 0.000 0.461 58 L N -0.439 120.795 121.223 0.017 0.000 2.046 58 L HA -0.103 4.238 4.340 0.001 0.000 0.208 58 L C 2.659 179.540 176.870 0.018 0.000 1.077 58 L CA 2.062 56.913 54.840 0.019 0.000 0.747 58 L CB -0.435 41.611 42.059 -0.021 0.000 0.896 58 L HN 0.247 nan 8.230 nan 0.000 0.432 59 I N -0.616 119.956 120.570 0.003 0.000 2.179 59 I HA -0.266 3.904 4.170 0.001 0.000 0.242 59 I C 2.578 178.704 176.117 0.016 0.000 1.088 59 I CA 1.119 62.423 61.300 0.007 0.000 1.357 59 I CB -0.242 37.757 38.000 -0.002 0.000 1.051 59 I HN 0.257 nan 8.210 nan 0.000 0.409 60 E N 0.339 120.548 120.200 0.015 0.000 2.106 60 E HA -0.196 4.155 4.350 0.001 0.000 0.192 60 E C 2.178 178.800 176.600 0.037 0.000 0.984 60 E CA 1.236 57.649 56.400 0.021 0.000 0.806 60 E CB -0.212 29.498 29.700 0.017 0.000 0.750 60 E HN 0.552 nan 8.360 nan 0.000 0.458 61 I N 0.202 120.800 120.570 0.046 0.000 2.480 61 I HA -0.146 4.025 4.170 0.001 0.000 0.251 61 I C 2.006 178.168 176.117 0.075 0.000 1.124 61 I CA 0.442 61.785 61.300 0.071 0.000 1.444 61 I CB 0.160 38.205 38.000 0.075 0.000 1.098 61 I HN 0.010 nan 8.210 nan 0.000 0.428 62 L N 0.279 121.536 121.223 0.057 0.000 2.362 62 L HA -0.113 4.228 4.340 0.001 0.000 0.219 62 L C 2.363 179.256 176.870 0.038 0.000 1.134 62 L CA 0.734 55.605 54.840 0.052 0.000 0.807 62 L CB -0.463 41.621 42.059 0.043 0.000 0.927 62 L HN 0.290 nan 8.230 nan 0.000 0.447 63 V N -3.680 116.253 119.914 0.033 0.000 2.809 63 V HA -0.128 3.992 4.120 0.001 0.000 0.256 63 V C 1.781 177.891 176.094 0.027 0.000 1.080 63 V CA 1.299 63.613 62.300 0.024 0.000 1.102 63 V CB -0.467 31.367 31.823 0.018 0.000 0.705 63 V HN 0.476 nan 8.190 nan 0.000 0.475 64 E N 0.204 120.429 120.200 0.042 0.000 2.251 64 E HA 0.411 4.761 4.350 0.001 0.000 0.194 64 E C 0.300 176.926 176.600 0.043 0.000 0.964 64 E CA 0.801 57.227 56.400 0.043 0.000 0.868 64 E CB 1.393 31.131 29.700 0.065 0.000 0.828 64 E HN 0.440 nan 8.360 nan 0.000 0.481 65 V N 0.379 120.333 119.914 0.068 0.000 3.036 65 V HA 0.181 4.301 4.120 0.001 0.000 0.288 65 V C -1.226 174.924 176.094 0.093 0.000 1.407 65 V CA -0.459 61.886 62.300 0.075 0.000 0.983 65 V CB 1.942 33.829 31.823 0.107 0.000 1.128 65 V HN 0.103 nan 8.190 nan 0.000 0.439 66 M N 2.792 122.432 119.600 0.067 0.000 2.347 66 M HA 0.330 4.810 4.480 0.001 0.000 0.324 66 M C 0.097 176.437 176.300 0.065 0.000 1.028 66 M CA -0.212 55.123 55.300 0.059 0.000 0.988 66 M CB 0.575 33.189 32.600 0.023 0.000 1.528 66 M HN 0.782 nan 8.290 nan 0.000 0.550 67 D N 2.013 122.468 120.400 0.091 0.000 2.401 67 D HA 0.050 4.691 4.640 0.001 0.000 0.254 67 D C -1.730 174.636 176.300 0.109 0.000 1.192 67 D CA -1.164 52.892 54.000 0.092 0.000 0.885 67 D CB 1.299 42.162 40.800 0.106 0.000 1.147 67 D HN -0.064 nan 8.370 nan 0.000 0.478 68 P HA -0.156 nan 4.420 nan 0.000 0.214 68 P C 1.132 178.456 177.300 0.039 0.000 1.163 68 P CA 1.072 64.196 63.100 0.041 0.000 0.889 68 P CB 0.190 31.899 31.700 0.015 0.000 0.790 69 S N -1.400 114.331 115.700 0.052 0.000 2.368 69 S HA -0.163 4.308 4.470 0.001 0.000 0.225 69 S C 1.692 176.334 174.600 0.071 0.000 1.030 69 S CA 1.102 59.331 58.200 0.048 0.000 0.999 69 S CB -1.180 62.053 63.200 0.055 0.000 0.844 69 S HN 0.127 nan 8.310 nan 0.000 0.459 70 F N 2.447 122.400 119.950 0.005 0.000 2.113 70 F HA -0.082 4.445 4.527 0.001 0.000 0.297 70 F C 2.183 177.996 175.800 0.021 0.000 1.103 70 F CA 0.929 58.937 58.000 0.013 0.000 1.248 70 F CB -0.652 38.355 39.000 0.011 0.000 0.999 70 F HN -0.065 nan 8.300 nan 0.000 0.475 71 V N -0.057 119.865 119.914 0.014 0.000 2.252 71 V HA -0.419 3.702 4.120 0.001 0.000 0.249 71 V C 2.622 178.643 176.094 -0.123 0.000 1.056 71 V CA 2.170 64.437 62.300 -0.055 0.000 1.022 71 V CB -1.134 30.731 31.823 0.071 0.000 0.641 71 V HN 0.613 nan 8.190 nan 0.000 0.445 72 c N -0.832 117.721 118.600 -0.077 0.000 2.435 72 c HA -0.065 4.506 4.570 0.001 0.000 0.279 72 c C 2.584 176.613 174.090 -0.101 0.000 1.321 72 c CA 0.755 57.036 56.329 -0.080 0.000 1.752 72 c CB -1.042 41.413 42.510 -0.093 0.000 1.959 72 c HN 0.629 nan 8.230 nan 0.000 0.500 73 L N 1.953 123.089 121.223 -0.146 0.000 1.970 73 L HA -0.146 4.195 4.340 0.001 0.000 0.212 73 L C 2.496 179.241 176.870 -0.208 0.000 1.071 73 L CA 2.159 56.903 54.840 -0.159 0.000 0.751 73 L CB -0.832 41.129 42.059 -0.163 0.000 0.889 73 L HN 0.269 nan 8.230 nan 0.000 0.432 74 K N -0.124 120.025 120.400 -0.418 0.000 2.057 74 K HA -0.173 4.147 4.320 0.001 0.000 0.207 74 K C 2.082 178.604 176.600 -0.130 0.000 1.049 74 K CA 2.062 58.124 56.287 -0.375 0.000 0.931 74 K CB -0.419 31.691 32.500 -0.651 0.000 0.714 74 K HN 0.671 nan 8.250 nan 0.000 0.440 75 I N -3.631 116.903 120.570 -0.060 0.000 3.001 75 I HA 0.154 4.325 4.170 0.001 0.000 0.268 75 I C 1.058 177.286 176.117 0.185 0.000 1.267 75 I CA 1.004 62.358 61.300 0.090 0.000 1.472 75 I CB -0.070 38.036 38.000 0.175 0.000 1.089 75 I HN 0.353 nan 8.210 nan 0.000 0.468 76 G N 0.949 109.812 108.800 0.105 0.000 2.176 76 G HA2 -0.270 3.691 3.960 0.001 0.000 0.232 76 G HA3 -0.270 3.691 3.960 0.001 0.000 0.232 76 G C 1.019 176.024 174.900 0.175 0.000 0.986 76 G CA 0.299 45.481 45.100 0.136 0.000 0.643 76 G HN 0.684 nan 8.290 nan 0.000 0.522 77 A N -0.871 122.017 122.820 0.113 0.000 2.014 77 A HA 0.303 4.624 4.320 0.001 0.000 0.218 77 A C 1.421 179.015 177.584 0.016 0.000 1.163 77 A CA 1.760 53.816 52.037 0.032 0.000 0.652 77 A CB -0.136 18.740 19.000 -0.208 0.000 0.808 77 A HN 1.093 nan 8.150 nan 0.000 0.449 78 c N 1.723 120.319 118.600 -0.006 0.000 2.357 78 c HA 0.534 5.105 4.570 0.001 0.000 0.300 78 c C -2.153 171.940 174.090 0.005 0.000 1.074 78 c CA -1.446 54.876 56.329 -0.011 0.000 1.566 78 c CB -0.154 42.335 42.510 -0.034 0.000 1.791 78 c HN 0.483 nan 8.230 nan 0.000 0.415 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.114 63.100 0.023 0.000 0.800 79 P CB 0.000 31.724 31.700 0.040 0.000 0.726