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 3a0h_1_H DATA FIRST_RESID 2 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N 0.091 120.597 120.500 0.010 0.000 2.595 3 R HA 0.169 4.509 4.340 0.001 0.000 0.192 3 R C -0.353 175.959 176.300 0.019 0.000 1.319 3 R CA -0.086 56.022 56.100 0.014 0.000 0.796 3 R CB -0.051 30.256 30.300 0.012 0.000 1.438 3 R HN 1.022 nan 8.270 nan 0.000 0.379 4 R N 0.497 121.011 120.500 0.023 0.000 2.995 4 R HA 0.565 4.906 4.340 0.001 0.000 0.287 4 R C 0.135 176.463 176.300 0.046 0.000 1.168 4 R CA 0.470 56.589 56.100 0.032 0.000 1.183 4 R CB 0.196 30.515 30.300 0.032 0.000 1.157 4 R HN 0.481 nan 8.270 nan 0.000 0.577 5 T N -6.179 108.417 114.554 0.070 0.000 2.676 5 T HA 0.021 4.372 4.350 0.001 0.000 0.294 5 T C -0.228 174.584 174.700 0.187 0.000 1.647 5 T CA -0.577 61.589 62.100 0.109 0.000 0.992 5 T CB -0.254 68.683 68.868 0.114 0.000 1.951 5 T HN 0.638 nan 8.240 nan 0.000 0.446 6 W N 1.205 122.502 121.300 -0.004 0.000 2.304 6 W HA 0.032 4.692 4.660 -0.000 0.000 0.328 6 W C 1.999 178.515 176.519 -0.005 0.000 1.242 6 W CA 1.556 58.898 57.345 -0.004 0.000 1.243 6 W CB -1.363 28.095 29.460 -0.004 0.000 1.170 6 W HN 0.587 nan 8.180 nan 0.000 0.460 7 L N 0.217 121.503 121.223 0.104 0.000 2.109 7 L HA -0.048 4.293 4.340 0.001 0.000 0.207 7 L C 2.671 179.558 176.870 0.029 0.000 1.086 7 L CA 1.308 56.121 54.840 -0.045 0.000 0.760 7 L CB -1.649 40.332 42.059 -0.131 0.000 0.910 7 L HN 0.139 nan 8.230 nan 0.000 0.437 8 G N -0.044 108.787 108.800 0.052 0.000 2.581 8 G HA2 -0.306 3.654 3.960 0.001 0.000 0.223 8 G HA3 -0.306 3.654 3.960 0.001 0.000 0.223 8 G C 0.932 175.860 174.900 0.047 0.000 1.094 8 G CA 1.594 46.719 45.100 0.042 0.000 0.736 8 G HN 0.390 nan 8.290 nan 0.000 0.588 9 D N -0.467 119.979 120.400 0.076 0.000 2.490 9 D HA 0.119 4.760 4.640 0.001 0.000 0.244 9 D C 2.447 178.786 176.300 0.065 0.000 0.979 9 D CA -0.198 53.843 54.000 0.069 0.000 0.924 9 D CB 0.006 40.856 40.800 0.082 0.000 1.075 9 D HN 0.285 nan 8.370 nan 0.000 0.488 10 I N 0.544 121.168 120.570 0.090 0.000 2.502 10 I HA -0.204 3.967 4.170 0.001 0.000 0.258 10 I C 1.144 177.274 176.117 0.022 0.000 1.172 10 I CA 1.134 62.473 61.300 0.065 0.000 1.430 10 I CB -0.115 37.917 38.000 0.053 0.000 1.086 10 I HN 0.046 nan 8.210 nan 0.000 0.440 11 L N -0.765 120.465 121.223 0.011 0.000 2.906 11 L HA 0.217 4.558 4.340 0.001 0.000 0.255 11 L C 1.978 178.849 176.870 0.001 0.000 1.166 11 L CA -0.208 54.630 54.840 -0.004 0.000 0.977 11 L CB -0.026 42.020 42.059 -0.022 0.000 1.313 11 L HN -0.062 nan 8.230 nan 0.000 0.549 12 R N 1.858 122.365 120.500 0.012 0.000 2.127 12 R HA -0.098 4.242 4.340 0.001 0.000 0.238 12 R C -0.491 175.815 176.300 0.011 0.000 1.134 12 R CA 1.762 57.869 56.100 0.012 0.000 0.975 12 R CB -1.209 29.102 30.300 0.019 0.000 0.865 12 R HN 0.236 nan 8.270 nan 0.000 0.447 13 P HA -0.165 nan 4.420 nan 0.000 0.211 13 P C 1.177 178.482 177.300 0.009 0.000 1.179 13 P CA 1.303 64.410 63.100 0.011 0.000 0.910 13 P CB -0.128 31.578 31.700 0.011 0.000 0.785 14 L N 0.195 121.420 121.223 0.003 0.000 2.103 14 L HA -0.195 4.145 4.340 0.001 0.000 0.215 14 L C 2.554 179.424 176.870 -0.000 0.000 1.080 14 L CA 2.105 56.945 54.840 -0.001 0.000 0.764 14 L CB -1.847 40.207 42.059 -0.009 0.000 0.890 14 L HN 0.160 nan 8.230 nan 0.000 0.435 15 N N -0.831 117.868 118.700 -0.003 0.000 2.415 15 N HA -0.114 4.627 4.740 0.001 0.000 0.176 15 N C 2.013 177.527 175.510 0.007 0.000 1.042 15 N CA 0.689 53.734 53.050 -0.008 0.000 0.902 15 N CB 0.226 38.700 38.487 -0.022 0.000 0.986 15 N HN 0.476 nan 8.380 nan 0.000 0.447 16 S N 1.932 117.643 115.700 0.018 0.000 2.392 16 S HA -0.231 4.239 4.470 0.001 0.000 0.225 16 S C 1.110 175.749 174.600 0.066 0.000 1.041 16 S CA 1.229 59.450 58.200 0.035 0.000 1.100 16 S CB -0.909 62.308 63.200 0.029 0.000 1.029 16 S HN 0.452 nan 8.310 nan 0.000 0.424 17 E N 2.634 122.871 120.200 0.061 0.000 2.950 17 E HA -0.031 4.319 4.350 0.001 0.000 0.312 17 E C 0.762 177.445 176.600 0.138 0.000 1.258 17 E CA -0.295 56.152 56.400 0.078 0.000 1.363 17 E CB -1.153 28.575 29.700 0.047 0.000 1.109 17 E HN 0.834 nan 8.360 nan 0.000 0.484 18 Y N 2.536 122.834 120.300 -0.003 0.000 1.993 18 Y HA -0.292 4.258 4.550 0.001 0.000 0.237 18 Y C 2.142 178.040 175.900 -0.005 0.000 1.071 18 Y CA 1.631 59.729 58.100 -0.004 0.000 1.046 18 Y CB -0.510 37.948 38.460 -0.003 0.000 0.949 18 Y HN 0.386 nan 8.280 nan 0.000 0.497 19 G N 0.864 109.573 108.800 -0.152 0.000 2.564 19 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 19 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 19 G C 0.585 175.430 174.900 -0.092 0.000 1.124 19 G CA 0.010 44.931 45.100 -0.299 0.000 0.764 19 G HN 0.320 nan 8.290 nan 0.000 0.550 20 K N 0.467 120.860 120.400 -0.012 0.000 2.365 20 K HA 0.161 4.482 4.320 0.001 0.000 0.268 20 K C -0.853 175.744 176.600 -0.004 0.000 1.173 20 K CA 0.035 56.321 56.287 -0.002 0.000 1.204 20 K CB 0.092 32.604 32.500 0.019 0.000 0.832 20 K HN 0.016 nan 8.250 nan 0.000 0.481 21 V N 3.997 123.903 119.914 -0.014 0.000 2.577 21 V HA 0.601 4.721 4.120 0.001 0.000 0.303 21 V C -0.697 175.397 176.094 -0.001 0.000 1.042 21 V CA -0.601 61.693 62.300 -0.011 0.000 0.872 21 V CB 1.604 33.412 31.823 -0.024 0.000 0.998 21 V HN 0.859 nan 8.190 nan 0.000 0.423 22 A N 7.349 130.172 122.820 0.006 0.000 2.462 22 A HA 0.667 4.988 4.320 0.001 0.000 0.243 22 A C -2.327 175.272 177.584 0.025 0.000 1.076 22 A CA -0.800 51.246 52.037 0.016 0.000 0.773 22 A CB -0.347 18.665 19.000 0.019 0.000 1.010 22 A HN 0.821 nan 8.150 nan 0.000 0.493 23 P HA 0.443 nan 4.420 nan 0.000 0.276 23 P C 0.926 178.272 177.300 0.076 0.000 1.243 23 P CA 1.520 64.646 63.100 0.043 0.000 0.768 23 P CB 0.807 32.527 31.700 0.032 0.000 0.856 24 G N 2.369 111.230 108.800 0.102 0.000 2.527 24 G HA2 -0.282 3.679 3.960 0.001 0.000 0.262 24 G HA3 -0.282 3.679 3.960 0.001 0.000 0.262 24 G C 0.181 175.258 174.900 0.296 0.000 1.153 24 G CA -0.079 45.135 45.100 0.189 0.000 0.954 24 G HN 0.433 nan 8.290 nan 0.000 0.552 25 W N 1.898 123.200 121.300 0.003 0.000 2.808 25 W HA 0.441 5.102 4.660 0.001 0.000 0.266 25 W C 2.327 178.850 176.519 0.008 0.000 1.247 25 W CA 1.943 59.291 57.345 0.006 0.000 1.440 25 W CB -0.638 28.826 29.460 0.007 0.000 1.040 25 W HN 1.688 nan 8.180 nan 0.000 0.606 26 G N 1.121 110.065 108.800 0.240 0.000 2.693 26 G HA2 -0.499 3.461 3.960 0.001 0.000 0.354 26 G HA3 -0.499 3.461 3.960 0.001 0.000 0.354 26 G C 1.246 176.221 174.900 0.125 0.000 1.207 26 G CA 2.692 47.875 45.100 0.138 0.000 0.958 26 G HN 0.183 nan 8.290 nan 0.000 0.560 27 T N 0.226 114.831 114.554 0.084 0.000 2.915 27 T HA -0.029 4.322 4.350 0.001 0.000 0.269 27 T C 2.300 177.051 174.700 0.084 0.000 1.071 27 T CA 2.287 64.431 62.100 0.073 0.000 1.132 27 T CB -0.841 68.053 68.868 0.043 0.000 0.878 27 T HN 0.714 nan 8.240 nan 0.000 0.479 28 T N 2.781 117.378 114.554 0.072 0.000 2.515 28 T HA -0.227 4.124 4.350 0.001 0.000 0.246 28 T C -0.442 174.312 174.700 0.091 0.000 1.268 28 T CA 2.467 64.596 62.100 0.048 0.000 1.136 28 T CB -1.723 67.144 68.868 -0.002 0.000 0.847 28 T HN 0.378 nan 8.240 nan 0.000 0.442 29 P HA -0.112 nan 4.420 nan 0.000 0.219 29 P C 1.558 178.917 177.300 0.098 0.000 1.161 29 P CA 0.906 64.081 63.100 0.126 0.000 0.909 29 P CB -0.241 31.534 31.700 0.125 0.000 0.793 30 L N -2.034 119.255 121.223 0.110 0.000 2.450 30 L HA -0.051 4.289 4.340 0.001 0.000 0.224 30 L C 2.149 179.168 176.870 0.249 0.000 1.149 30 L CA 1.465 56.395 54.840 0.149 0.000 0.816 30 L CB -0.955 41.208 42.059 0.173 0.000 0.932 30 L HN -0.032 nan 8.230 nan 0.000 0.449 31 M N -1.541 118.157 119.600 0.164 0.000 2.171 31 M HA -0.040 4.441 4.480 0.001 0.000 0.260 31 M C 2.171 178.558 176.300 0.145 0.000 1.087 31 M CA 1.594 56.986 55.300 0.152 0.000 1.154 31 M CB -0.147 32.489 32.600 0.060 0.000 1.331 31 M HN 0.220 nan 8.290 nan 0.000 0.431 32 A N 0.157 123.032 122.820 0.092 0.000 2.032 32 A HA -0.149 4.171 4.320 0.001 0.000 0.221 32 A C 2.031 179.653 177.584 0.063 0.000 1.165 32 A CA 2.033 54.114 52.037 0.074 0.000 0.645 32 A CB -1.442 17.597 19.000 0.065 0.000 0.807 32 A HN 0.634 nan 8.150 nan 0.000 0.453 33 V N -4.687 115.249 119.914 0.038 0.000 2.488 33 V HA -0.059 4.062 4.120 0.001 0.000 0.246 33 V C 2.136 178.147 176.094 -0.138 0.000 1.046 33 V CA 1.659 63.916 62.300 -0.071 0.000 1.053 33 V CB -1.052 30.678 31.823 -0.155 0.000 0.679 33 V HN 0.312 nan 8.190 nan 0.000 0.458 34 F N -0.274 119.688 119.950 0.020 0.000 2.293 34 F HA 0.162 4.690 4.527 0.001 0.000 0.297 34 F C 2.337 178.171 175.800 0.056 0.000 1.089 34 F CA 1.908 59.917 58.000 0.014 0.000 1.377 34 F CB -0.391 38.588 39.000 -0.034 0.000 1.051 34 F HN 0.078 nan 8.300 nan 0.000 0.511 35 M N 0.230 119.961 119.600 0.217 0.000 2.605 35 M HA -0.183 4.298 4.480 0.001 0.000 0.269 35 M C 2.576 179.005 176.300 0.214 0.000 1.064 35 M CA 2.540 57.956 55.300 0.193 0.000 1.078 35 M CB -1.217 31.459 32.600 0.127 0.000 1.234 35 M HN 0.170 nan 8.290 nan 0.000 0.483 36 G N -0.223 108.655 108.800 0.131 0.000 2.469 36 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 36 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 36 G C 1.344 176.314 174.900 0.116 0.000 1.136 36 G CA 1.099 46.261 45.100 0.104 0.000 0.759 36 G HN 0.457 nan 8.290 nan 0.000 0.562 37 L N -0.463 120.821 121.223 0.103 0.000 2.187 37 L HA 0.058 4.399 4.340 0.001 0.000 0.213 37 L C 2.275 179.280 176.870 0.225 0.000 1.100 37 L CA 1.213 56.109 54.840 0.094 0.000 0.765 37 L CB -0.603 41.450 42.059 -0.010 0.000 0.904 37 L HN 0.234 nan 8.230 nan 0.000 0.437 38 F N -1.116 118.891 119.950 0.095 0.000 2.094 38 F HA -0.111 4.416 4.527 0.001 0.000 0.291 38 F C 2.151 178.057 175.800 0.176 0.000 1.109 38 F CA 1.114 59.194 58.000 0.134 0.000 1.221 38 F CB -0.734 38.340 39.000 0.123 0.000 1.014 38 F HN 0.018 nan 8.300 nan 0.000 0.473 39 L N 0.446 121.733 121.223 0.106 0.000 2.012 39 L HA -0.343 3.998 4.340 0.001 0.000 0.236 39 L C 2.474 179.304 176.870 -0.066 0.000 1.099 39 L CA 2.337 57.142 54.840 -0.058 0.000 0.821 39 L CB -1.374 40.697 42.059 0.020 0.000 0.918 39 L HN 0.072 nan 8.230 nan 0.000 0.445 40 V N -0.679 119.246 119.914 0.019 0.000 2.613 40 V HA -0.365 3.756 4.120 0.001 0.000 0.259 40 V C 2.102 178.228 176.094 0.052 0.000 1.099 40 V CA 2.002 64.318 62.300 0.026 0.000 1.115 40 V CB -1.070 30.784 31.823 0.052 0.000 0.686 40 V HN 0.477 nan 8.190 nan 0.000 0.481 41 F N 0.575 120.457 119.950 -0.112 0.000 2.060 41 F HA -0.114 4.413 4.527 0.001 0.000 0.295 41 F C 2.048 177.743 175.800 -0.176 0.000 1.120 41 F CA 1.668 59.603 58.000 -0.109 0.000 1.205 41 F CB -0.491 38.467 39.000 -0.069 0.000 0.986 41 F HN 0.038 nan 8.300 nan 0.000 0.470 42 L N 0.241 121.238 121.223 -0.376 0.000 1.955 42 L HA -0.246 4.095 4.340 0.001 0.000 0.213 42 L C 2.644 179.336 176.870 -0.296 0.000 1.072 42 L CA 1.929 56.491 54.840 -0.462 0.000 0.755 42 L CB -1.378 40.439 42.059 -0.404 0.000 0.888 42 L HN 0.359 nan 8.230 nan 0.000 0.432 43 L N -0.197 120.911 121.223 -0.192 0.000 1.997 43 L HA -0.283 4.058 4.340 0.001 0.000 0.216 43 L C 2.623 179.427 176.870 -0.109 0.000 1.074 43 L CA 1.676 56.446 54.840 -0.118 0.000 0.763 43 L CB -0.294 41.720 42.059 -0.075 0.000 0.890 43 L HN 0.153 nan 8.230 nan 0.000 0.434 44 I N 0.213 120.718 120.570 -0.109 0.000 2.361 44 I HA -0.283 3.888 4.170 0.001 0.000 0.251 44 I C 2.465 178.500 176.117 -0.137 0.000 1.133 44 I CA 1.513 62.761 61.300 -0.088 0.000 1.413 44 I CB -0.889 37.088 38.000 -0.037 0.000 1.073 44 I HN 0.406 nan 8.210 nan 0.000 0.424 45 I N -0.366 120.052 120.570 -0.253 0.000 2.235 45 I HA -0.259 3.911 4.170 0.001 0.000 0.241 45 I C 2.567 178.612 176.117 -0.119 0.000 1.085 45 I CA 0.797 61.932 61.300 -0.275 0.000 1.378 45 I CB -0.327 37.376 38.000 -0.495 0.000 1.076 45 I HN 0.116 nan 8.210 nan 0.000 0.415 46 L N 1.003 122.162 121.223 -0.108 0.000 1.990 46 L HA -0.291 4.050 4.340 0.001 0.000 0.213 46 L C 2.522 179.392 176.870 0.001 0.000 1.072 46 L CA 1.895 56.722 54.840 -0.021 0.000 0.755 46 L CB -0.301 41.720 42.059 -0.063 0.000 0.889 46 L HN 0.279 nan 8.230 nan 0.000 0.432 47 E N -0.385 119.794 120.200 -0.034 0.000 2.265 47 E HA -0.209 4.142 4.350 0.001 0.000 0.196 47 E C 2.141 178.739 176.600 -0.004 0.000 0.996 47 E CA 1.086 57.473 56.400 -0.021 0.000 0.832 47 E CB -0.004 29.677 29.700 -0.030 0.000 0.756 47 E HN 0.615 nan 8.360 nan 0.000 0.491 48 I N -0.061 120.505 120.570 -0.007 0.000 2.333 48 I HA -0.225 3.945 4.170 0.001 0.000 0.246 48 I C 2.270 178.421 176.117 0.057 0.000 1.106 48 I CA 0.634 61.932 61.300 -0.004 0.000 1.411 48 I CB -0.203 37.769 38.000 -0.048 0.000 1.082 48 I HN 0.145 nan 8.210 nan 0.000 0.420 49 Y N 1.953 122.198 120.300 -0.092 0.000 2.089 49 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 49 Y C 2.413 178.269 175.900 -0.073 0.000 1.139 49 Y CA 1.506 59.551 58.100 -0.091 0.000 1.123 49 Y CB -1.064 37.335 38.460 -0.102 0.000 0.980 49 Y HN 0.267 nan 8.280 nan 0.000 0.493 50 N N -0.450 118.277 118.700 0.044 0.000 2.247 50 N HA -0.229 4.511 4.740 0.001 0.000 0.189 50 N C 0.256 175.751 175.510 -0.026 0.000 1.009 50 N CA 1.565 54.581 53.050 -0.058 0.000 0.872 50 N CB -0.105 38.352 38.487 -0.051 0.000 0.980 50 N HN 0.289 nan 8.380 nan 0.000 0.436 51 S N -2.905 112.802 115.700 0.011 0.000 2.903 51 S HA -0.091 4.380 4.470 0.001 0.000 0.270 51 S C 0.663 175.261 174.600 -0.003 0.000 1.366 51 S CA 0.737 58.942 58.200 0.007 0.000 0.991 51 S CB -1.763 61.437 63.200 0.000 0.000 1.237 51 S HN 0.514 nan 8.310 nan 0.000 0.712 52 T N 0.863 115.413 114.554 -0.006 0.000 3.044 52 T HA 0.223 4.573 4.350 0.001 0.000 0.255 52 T C 0.349 175.044 174.700 -0.009 0.000 1.073 52 T CA 0.545 62.639 62.100 -0.010 0.000 1.125 52 T CB 0.053 68.911 68.868 -0.016 0.000 0.908 52 T HN 0.278 nan 8.240 nan 0.000 0.480 53 L N 2.878 124.096 121.223 -0.008 0.000 2.272 53 L HA 0.488 4.828 4.340 0.001 0.000 0.289 53 L C -0.957 175.908 176.870 -0.008 0.000 1.032 53 L CA -0.628 54.206 54.840 -0.010 0.000 0.810 53 L CB 0.551 42.600 42.059 -0.016 0.000 1.205 53 L HN -0.004 nan 8.230 nan 0.000 0.422 54 I N 5.416 125.982 120.570 -0.007 0.000 2.750 54 I HA 0.623 4.794 4.170 0.001 0.000 0.308 54 I C 0.002 176.114 176.117 -0.007 0.000 1.016 54 I CA -0.744 60.553 61.300 -0.007 0.000 1.098 54 I CB 1.914 39.912 38.000 -0.004 0.000 1.279 54 I HN 0.391 nan 8.210 nan 0.000 0.454 55 L N 2.140 123.358 121.223 -0.008 0.000 2.801 55 L HA 0.479 4.819 4.340 0.001 0.000 0.264 55 L C -0.827 176.039 176.870 -0.007 0.000 1.086 55 L CA -0.666 54.169 54.840 -0.008 0.000 0.920 55 L CB 1.339 43.392 42.059 -0.011 0.000 1.529 55 L HN 0.469 nan 8.230 nan 0.000 0.399 56 D N -0.271 120.125 120.400 -0.006 0.000 2.228 56 D HA 0.466 5.107 4.640 0.001 0.000 0.247 56 D C 0.693 176.988 176.300 -0.007 0.000 0.995 56 D CA 0.334 54.331 54.000 -0.005 0.000 0.903 56 D CB 2.115 42.913 40.800 -0.003 0.000 1.205 56 D HN 0.816 nan 8.370 nan 0.000 0.459 57 G N 0.469 109.265 108.800 -0.007 0.000 2.187 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.261 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.261 57 G C 0.235 175.126 174.900 -0.015 0.000 1.000 57 G CA 0.216 45.311 45.100 -0.008 0.000 0.718 57 G HN 0.414 nan 8.290 nan 0.000 0.519 58 V N 0.631 120.535 119.914 -0.017 0.000 2.570 58 V HA 0.317 4.438 4.120 0.001 0.000 0.271 58 V C -0.001 176.079 176.094 -0.023 0.000 1.005 58 V CA -0.960 61.324 62.300 -0.026 0.000 1.111 58 V CB 1.095 32.902 31.823 -0.026 0.000 1.259 58 V HN 0.407 nan 8.190 nan 0.000 0.571 59 N N 2.416 121.104 118.700 -0.021 0.000 2.511 59 N HA 0.260 5.001 4.740 0.001 0.000 0.249 59 N C -0.103 175.391 175.510 -0.026 0.000 0.971 59 N CA -0.271 52.770 53.050 -0.015 0.000 0.938 59 N CB 2.297 40.781 38.487 -0.004 0.000 1.131 59 N HN 0.433 nan 8.380 nan 0.000 0.505 60 V N 2.276 122.172 119.914 -0.030 0.000 2.420 60 V HA 0.316 4.437 4.120 0.001 0.000 0.274 60 V C 0.327 176.387 176.094 -0.056 0.000 1.003 60 V CA -0.236 62.033 62.300 -0.052 0.000 1.092 60 V CB -0.918 30.898 31.823 -0.012 0.000 1.002 60 V HN 0.656 nan 8.190 nan 0.000 0.473 61 S N 2.056 117.697 115.700 -0.099 0.000 2.611 61 S HA 0.473 4.943 4.470 0.001 0.000 0.268 61 S C -0.266 174.236 174.600 -0.164 0.000 1.156 61 S CA -0.785 57.360 58.200 -0.092 0.000 0.817 61 S CB 0.582 63.795 63.200 0.021 0.000 1.122 61 S HN 0.552 nan 8.310 nan 0.000 0.466 62 W N 1.493 122.805 121.300 0.019 0.000 2.350 62 W HA 0.124 4.784 4.660 0.001 0.000 0.289 62 W C 1.388 177.913 176.519 0.009 0.000 1.215 62 W CA 1.006 58.360 57.345 0.015 0.000 1.236 62 W CB 0.017 29.485 29.460 0.014 0.000 1.130 62 W HN 0.622 nan 8.180 nan 0.000 0.541 63 K N 0.845 121.345 120.400 0.166 0.000 2.401 63 K HA 0.314 4.634 4.320 0.001 0.000 0.278 63 K C 0.194 176.818 176.600 0.040 0.000 1.018 63 K CA 0.851 57.197 56.287 0.099 0.000 0.981 63 K CB 0.554 33.099 32.500 0.075 0.000 0.933 63 K HN -0.040 nan 8.250 nan 0.000 0.477 64 A N 4.249 127.089 122.820 0.032 0.000 2.290 64 A HA 0.134 4.454 4.320 0.001 0.000 0.223 64 A C -1.315 176.274 177.584 0.007 0.000 2.814 64 A CA -0.594 51.444 52.037 0.002 0.000 1.762 64 A CB -0.418 18.563 19.000 -0.031 0.000 0.323 64 A HN 0.548 nan 8.150 nan 0.000 0.708 65 L N 0.000 121.234 121.223 0.018 0.000 2.949 65 L HA 0.000 4.340 4.340 0.001 0.000 0.249 65 L CA 0.000 54.849 54.840 0.016 0.000 0.813 65 L CB 0.000 42.073 42.059 0.024 0.000 0.961 65 L HN 0.000 nan 8.230 nan 0.000 0.502