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 2v79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKQQFIDMQ EQGTSTIPNL LLTHYKQLGL NETELILLLK IKMHLEKGSY DATA SEQUENCE FPTPNQLQEG MSISVEECTN RLRMFIQKGF LFIEECEDQN GIKFEKYSLQ DATA SEQUENCE PLWGKLYEYI QLAQN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 K N 2.256 122.681 120.400 0.041 0.000 2.179 2 K HA 0.347 4.665 4.320 -0.003 0.000 0.238 2 K C 0.697 177.332 176.600 0.059 0.000 1.033 2 K CA -0.555 55.751 56.287 0.030 0.000 0.926 2 K CB 0.954 33.467 32.500 0.022 0.000 1.151 2 K HN 0.632 nan 8.250 nan 0.000 0.492 3 K N 0.789 121.212 120.400 0.037 0.000 2.020 3 K HA -0.294 4.024 4.320 -0.003 0.000 0.212 3 K C 2.113 178.785 176.600 0.119 0.000 1.050 3 K CA 1.825 58.148 56.287 0.060 0.000 0.929 3 K CB 0.028 32.542 32.500 0.023 0.000 0.714 3 K HN 0.361 nan 8.250 nan 0.000 0.443 4 Q N 0.681 120.526 119.800 0.075 0.000 2.084 4 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 4 Q C 1.949 177.989 176.000 0.067 0.000 0.978 4 Q CA 1.757 57.598 55.803 0.064 0.000 0.844 4 Q CB -0.075 28.684 28.738 0.035 0.000 0.898 4 Q HN 0.313 nan 8.270 nan 0.000 0.426 5 Q N -0.966 118.877 119.800 0.072 0.000 2.084 5 Q HA -0.087 4.251 4.340 -0.003 0.000 0.202 5 Q C 1.683 177.731 176.000 0.079 0.000 0.978 5 Q CA 1.500 57.339 55.803 0.059 0.000 0.844 5 Q CB -0.508 28.263 28.738 0.055 0.000 0.898 5 Q HN 0.466 nan 8.270 nan 0.000 0.426 6 F N 0.411 120.356 119.950 -0.008 0.000 2.102 6 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 6 F C 1.715 177.510 175.800 -0.009 0.000 1.105 6 F CA 1.290 59.285 58.000 -0.008 0.000 1.239 6 F CB -0.150 38.846 39.000 -0.007 0.000 0.991 6 F HN 0.012 nan 8.300 nan 0.000 0.474 7 I N 0.284 120.921 120.570 0.112 0.000 2.208 7 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 7 I C 1.957 178.022 176.117 -0.087 0.000 1.097 7 I CA 1.579 62.881 61.300 0.004 0.000 1.363 7 I CB -0.638 37.411 38.000 0.082 0.000 1.051 7 I HN 0.131 nan 8.210 nan 0.000 0.413 8 D N 0.409 120.777 120.400 -0.054 0.000 2.117 8 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 8 D C 2.106 178.343 176.300 -0.105 0.000 0.987 8 D CA 1.167 55.130 54.000 -0.063 0.000 0.829 8 D CB -0.237 40.543 40.800 -0.034 0.000 0.961 8 D HN 0.296 nan 8.370 nan 0.000 0.460 9 M N 0.326 119.840 119.600 -0.143 0.000 2.065 9 M HA -0.226 4.253 4.480 -0.003 0.000 0.259 9 M C 1.867 178.033 176.300 -0.224 0.000 1.069 9 M CA 1.416 56.611 55.300 -0.176 0.000 1.110 9 M CB 0.075 32.558 32.600 -0.195 0.000 1.328 9 M HN -0.146 nan 8.290 nan 0.000 0.405 10 Q N 0.539 120.132 119.800 -0.344 0.000 2.096 10 Q HA -0.184 4.155 4.340 -0.003 0.000 0.204 10 Q C 1.843 177.744 176.000 -0.165 0.000 0.982 10 Q CA 1.529 57.154 55.803 -0.296 0.000 0.850 10 Q CB -0.703 27.813 28.738 -0.369 0.000 0.901 10 Q HN 0.586 nan 8.270 nan 0.000 0.422 11 E N 0.552 120.671 120.200 -0.135 0.000 2.204 11 E HA -0.174 4.174 4.350 -0.003 0.000 0.195 11 E C 1.887 178.435 176.600 -0.086 0.000 0.990 11 E CA 0.624 56.971 56.400 -0.090 0.000 0.821 11 E CB 0.007 29.664 29.700 -0.070 0.000 0.750 11 E HN 0.495 nan 8.360 nan 0.000 0.477 12 Q N -0.209 119.533 119.800 -0.097 0.000 2.224 12 Q HA -0.031 4.307 4.340 -0.003 0.000 0.203 12 Q C 0.909 176.858 176.000 -0.084 0.000 0.970 12 Q CA 0.787 56.536 55.803 -0.090 0.000 0.865 12 Q CB 0.120 28.805 28.738 -0.089 0.000 0.922 12 Q HN 0.294 nan 8.270 nan 0.000 0.445 13 G N -0.281 108.467 108.800 -0.086 0.000 2.632 13 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.224 13 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.224 13 G C -0.563 174.301 174.900 -0.060 0.000 1.341 13 G CA -0.243 44.815 45.100 -0.069 0.000 0.880 13 G HN 0.210 nan 8.290 nan 0.000 0.566 14 T N 0.665 115.193 114.554 -0.043 0.000 3.011 14 T HA 0.625 4.974 4.350 -0.003 0.000 0.303 14 T C 0.027 174.715 174.700 -0.020 0.000 0.997 14 T CA 0.158 62.238 62.100 -0.033 0.000 1.007 14 T CB 1.615 70.466 68.868 -0.028 0.000 1.017 14 T HN 0.843 nan 8.240 nan 0.000 0.443 15 S N 2.804 118.495 115.700 -0.016 0.000 2.580 15 S HA 0.598 5.066 4.470 -0.003 0.000 0.274 15 S C 0.572 175.177 174.600 0.008 0.000 1.329 15 S CA -0.571 57.628 58.200 -0.002 0.000 1.036 15 S CB 0.499 63.697 63.200 -0.003 0.000 0.919 15 S HN 0.865 nan 8.310 nan 0.000 0.515 16 T N 0.609 115.177 114.554 0.024 0.000 2.876 16 T HA 0.730 5.079 4.350 -0.003 0.000 0.289 16 T C -0.600 174.135 174.700 0.059 0.000 1.014 16 T CA -0.710 61.407 62.100 0.028 0.000 0.986 16 T CB 1.066 69.943 68.868 0.015 0.000 1.021 16 T HN 0.547 nan 8.240 nan 0.000 0.458 17 I N 2.604 123.208 120.570 0.057 0.000 2.534 17 I HA 0.471 4.640 4.170 -0.003 0.000 0.288 17 I C -2.646 173.520 176.117 0.081 0.000 1.077 17 I CA -2.822 58.537 61.300 0.099 0.000 1.051 17 I CB 2.247 40.295 38.000 0.080 0.000 1.234 17 I HN 0.495 nan 8.210 nan 0.000 0.425 18 P HA 0.146 nan 4.420 nan 0.000 0.262 18 P C -0.051 177.307 177.300 0.098 0.000 1.182 18 P CA 0.009 63.152 63.100 0.070 0.000 0.761 18 P CB 0.471 32.217 31.700 0.076 0.000 0.795 19 N N 1.715 120.459 118.700 0.073 0.000 2.381 19 N HA -0.069 4.670 4.740 -0.003 0.000 0.182 19 N C 1.581 177.144 175.510 0.089 0.000 1.025 19 N CA 0.723 53.814 53.050 0.069 0.000 0.888 19 N CB -0.250 38.265 38.487 0.047 0.000 0.965 19 N HN 0.414 nan 8.380 nan 0.000 0.438 20 L N 0.139 121.441 121.223 0.131 0.000 2.079 20 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 20 L C 2.175 179.162 176.870 0.195 0.000 1.081 20 L CA 0.698 55.664 54.840 0.210 0.000 0.752 20 L CB -0.289 41.913 42.059 0.239 0.000 0.896 20 L HN 0.161 nan 8.230 nan 0.000 0.433 21 L N -0.357 120.978 121.223 0.188 0.000 2.027 21 L HA -0.193 4.146 4.340 -0.003 0.000 0.206 21 L C 2.253 179.242 176.870 0.198 0.000 1.074 21 L CA 1.547 56.503 54.840 0.195 0.000 0.745 21 L CB -0.549 41.656 42.059 0.244 0.000 0.898 21 L HN 0.113 nan 8.230 nan 0.000 0.433 22 L N -0.636 120.680 121.223 0.155 0.000 2.131 22 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 22 L C 2.407 179.375 176.870 0.164 0.000 1.092 22 L CA 2.379 57.325 54.840 0.176 0.000 0.759 22 L CB -0.949 41.162 42.059 0.087 0.000 0.903 22 L HN 0.631 nan 8.230 nan 0.000 0.435 23 T N -5.524 109.012 114.554 -0.030 0.000 3.051 23 T HA -0.019 4.329 4.350 -0.003 0.000 0.255 23 T C 1.160 175.516 174.700 -0.572 0.000 1.085 23 T CA 1.014 62.933 62.100 -0.302 0.000 1.109 23 T CB -0.442 68.184 68.868 -0.404 0.000 0.921 23 T HN 0.529 nan 8.240 nan 0.000 0.488 24 H N -0.216 118.763 119.070 -0.151 0.000 2.662 24 H HA 0.300 4.854 4.556 -0.003 0.000 0.268 24 H C 1.054 176.209 175.328 -0.287 0.000 1.152 24 H CA -0.590 55.263 56.048 -0.325 0.000 1.072 24 H CB 0.056 29.445 29.762 -0.621 0.000 1.660 24 H HN 0.527 nan 8.280 nan 0.000 0.584 25 Y N 0.609 120.879 120.300 -0.051 0.000 2.207 25 Y HA -0.148 4.401 4.550 -0.003 0.000 0.287 25 Y C 2.153 178.038 175.900 -0.025 0.000 1.156 25 Y CA 1.115 59.188 58.100 -0.044 0.000 1.182 25 Y CB -0.122 38.300 38.460 -0.063 0.000 0.979 25 Y HN -0.017 nan 8.280 nan 0.000 0.521 26 K N 0.726 120.836 120.400 -0.483 0.000 2.057 26 K HA -0.301 4.017 4.320 -0.003 0.000 0.207 26 K C 2.374 178.936 176.600 -0.063 0.000 1.049 26 K CA 1.819 57.966 56.287 -0.232 0.000 0.931 26 K CB -0.246 32.050 32.500 -0.340 0.000 0.714 26 K HN 0.594 nan 8.250 nan 0.000 0.440 27 Q N 0.211 119.968 119.800 -0.071 0.000 2.291 27 Q HA -0.127 4.212 4.340 -0.003 0.000 0.206 27 Q C 1.631 177.672 176.000 0.068 0.000 0.976 27 Q CA 0.885 56.699 55.803 0.019 0.000 0.875 27 Q CB 0.121 28.884 28.738 0.043 0.000 0.927 27 Q HN 0.211 nan 8.270 nan 0.000 0.450 28 L N -0.783 120.478 121.223 0.065 0.000 2.492 28 L HA 0.195 4.534 4.340 -0.003 0.000 0.223 28 L C 1.240 178.289 176.870 0.298 0.000 1.132 28 L CA 1.556 56.500 54.840 0.173 0.000 0.850 28 L CB 0.288 42.465 42.059 0.196 0.000 0.966 28 L HN 0.437 nan 8.230 nan 0.000 0.454 29 G N -1.110 107.821 108.800 0.219 0.000 2.141 29 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.164 29 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.164 29 G C -0.065 174.929 174.900 0.157 0.000 1.009 29 G CA -0.136 45.108 45.100 0.240 0.000 0.677 29 G HN 0.176 nan 8.290 nan 0.000 0.508 30 L N 0.507 121.788 121.223 0.098 0.000 2.319 30 L HA 0.687 5.025 4.340 -0.003 0.000 0.267 30 L C 0.347 177.330 176.870 0.188 0.000 1.011 30 L CA -1.285 53.579 54.840 0.040 0.000 0.818 30 L CB 1.747 43.761 42.059 -0.075 0.000 1.316 30 L HN 0.353 nan 8.230 nan 0.000 0.432 31 N N -0.571 118.197 118.700 0.114 0.000 2.563 31 N HA 0.243 4.981 4.740 -0.003 0.000 0.288 31 N C 0.205 175.718 175.510 0.005 0.000 1.246 31 N CA -0.733 52.403 53.050 0.144 0.000 0.946 31 N CB 0.700 39.232 38.487 0.075 0.000 1.213 31 N HN 0.431 nan 8.380 nan 0.000 0.578 32 E N -0.675 119.520 120.200 -0.008 0.000 2.077 32 E HA -0.086 4.263 4.350 -0.003 0.000 0.193 32 E C 1.340 177.854 176.600 -0.142 0.000 0.989 32 E CA 1.926 58.226 56.400 -0.168 0.000 0.800 32 E CB -0.630 29.030 29.700 -0.065 0.000 0.746 32 E HN 0.718 nan 8.360 nan 0.000 0.452 33 T N 0.760 115.271 114.554 -0.071 0.000 2.720 33 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 33 T C 1.592 176.265 174.700 -0.045 0.000 1.037 33 T CA 1.620 63.685 62.100 -0.058 0.000 1.144 33 T CB -0.253 68.588 68.868 -0.045 0.000 0.864 33 T HN 0.222 nan 8.240 nan 0.000 0.444 34 E N 0.358 120.545 120.200 -0.021 0.000 2.072 34 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 34 E C 2.097 178.688 176.600 -0.014 0.000 0.985 34 E CA 0.624 57.090 56.400 0.111 0.000 0.801 34 E CB -0.228 29.557 29.700 0.141 0.000 0.750 34 E HN 0.201 nan 8.360 nan 0.000 0.452 35 L N 1.013 122.122 121.223 -0.190 0.000 2.042 35 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 35 L C 1.933 178.678 176.870 -0.207 0.000 1.076 35 L CA 1.520 56.183 54.840 -0.295 0.000 0.749 35 L CB -0.261 41.477 42.059 -0.536 0.000 0.893 35 L HN 0.145 nan 8.230 nan 0.000 0.432 36 I N -0.886 119.589 120.570 -0.158 0.000 2.226 36 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 36 I C 2.459 178.537 176.117 -0.066 0.000 1.100 36 I CA 1.116 62.355 61.300 -0.103 0.000 1.374 36 I CB -1.277 36.674 38.000 -0.082 0.000 1.057 36 I HN 0.338 nan 8.210 nan 0.000 0.413 37 L N 0.843 122.047 121.223 -0.033 0.000 2.046 37 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 37 L C 2.395 179.240 176.870 -0.041 0.000 1.077 37 L CA 1.756 56.603 54.840 0.011 0.000 0.747 37 L CB -0.754 41.374 42.059 0.116 0.000 0.896 37 L HN 0.113 nan 8.230 nan 0.000 0.432 38 L N -1.452 119.685 121.223 -0.144 0.000 2.083 38 L HA -0.239 4.099 4.340 -0.003 0.000 0.209 38 L C 2.505 179.274 176.870 -0.170 0.000 1.083 38 L CA 1.099 55.764 54.840 -0.291 0.000 0.752 38 L CB -0.507 41.255 42.059 -0.494 0.000 0.899 38 L HN 0.302 nan 8.230 nan 0.000 0.433 39 L N -0.454 120.699 121.223 -0.117 0.000 2.083 39 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 39 L C 2.631 179.495 176.870 -0.011 0.000 1.083 39 L CA 1.360 56.169 54.840 -0.051 0.000 0.752 39 L CB -0.410 41.618 42.059 -0.052 0.000 0.899 39 L HN 0.229 nan 8.230 nan 0.000 0.433 40 K N 0.094 120.490 120.400 -0.006 0.000 2.097 40 K HA -0.122 4.197 4.320 -0.003 0.000 0.205 40 K C 2.057 178.735 176.600 0.130 0.000 1.050 40 K CA 1.170 57.494 56.287 0.061 0.000 0.938 40 K CB -0.130 32.404 32.500 0.057 0.000 0.718 40 K HN 0.248 nan 8.250 nan 0.000 0.442 41 I N 1.370 121.951 120.570 0.019 0.000 2.142 41 I HA -0.321 3.848 4.170 -0.003 0.000 0.240 41 I C 2.570 178.739 176.117 0.087 0.000 1.078 41 I CA 1.315 62.615 61.300 0.001 0.000 1.343 41 I CB -0.220 37.676 38.000 -0.173 0.000 1.046 41 I HN 0.142 nan 8.210 nan 0.000 0.405 42 K N 0.835 121.265 120.400 0.049 0.000 2.074 42 K HA -0.266 4.052 4.320 -0.003 0.000 0.209 42 K C 2.297 178.954 176.600 0.094 0.000 1.048 42 K CA 1.813 58.156 56.287 0.093 0.000 0.926 42 K CB -0.149 32.409 32.500 0.096 0.000 0.713 42 K HN 0.230 nan 8.250 nan 0.000 0.444 43 M N 0.098 119.738 119.600 0.068 0.000 2.080 43 M HA -0.229 4.249 4.480 -0.003 0.000 0.260 43 M C 1.930 178.219 176.300 -0.019 0.000 1.068 43 M CA 1.727 57.034 55.300 0.012 0.000 1.109 43 M CB -0.307 32.280 32.600 -0.022 0.000 1.342 43 M HN 0.323 nan 8.290 nan 0.000 0.405 44 H N 0.400 119.470 119.070 -0.000 0.000 2.319 44 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 44 H C 2.190 177.503 175.328 -0.024 0.000 1.092 44 H CA 2.007 58.048 56.048 -0.011 0.000 1.302 44 H CB -0.424 29.347 29.762 0.015 0.000 1.373 44 H HN 0.443 nan 8.280 nan 0.000 0.497 45 L N 0.587 121.911 121.223 0.168 0.000 2.079 45 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 45 L C 2.070 179.000 176.870 0.101 0.000 1.081 45 L CA 1.339 56.283 54.840 0.175 0.000 0.752 45 L CB -0.315 41.891 42.059 0.244 0.000 0.896 45 L HN 0.287 nan 8.230 nan 0.000 0.433 46 E N 0.066 120.304 120.200 0.063 0.000 2.481 46 E HA -0.127 4.221 4.350 -0.003 0.000 0.195 46 E C 1.241 177.829 176.600 -0.020 0.000 1.047 46 E CA 0.339 56.760 56.400 0.036 0.000 0.867 46 E CB 0.239 29.959 29.700 0.034 0.000 0.858 46 E HN 0.502 nan 8.360 nan 0.000 0.513 47 K N -1.162 119.195 120.400 -0.071 0.000 2.478 47 K HA 0.273 4.592 4.320 -0.003 0.000 0.205 47 K C 0.777 177.276 176.600 -0.168 0.000 1.033 47 K CA 0.335 56.557 56.287 -0.108 0.000 1.091 47 K CB 0.700 33.121 32.500 -0.132 0.000 0.844 47 K HN 0.029 nan 8.250 nan 0.000 0.507 48 G N 0.960 109.596 108.800 -0.272 0.000 2.153 48 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.252 48 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.252 48 G C -0.139 174.327 174.900 -0.723 0.000 0.994 48 G CA 0.454 45.202 45.100 -0.587 0.000 0.698 48 G HN 0.412 nan 8.290 nan 0.000 0.521 49 S N -0.030 115.414 115.700 -0.426 0.000 2.466 49 S HA 0.605 5.073 4.470 -0.003 0.000 0.313 49 S C 1.165 175.728 174.600 -0.063 0.000 1.078 49 S CA -0.578 57.533 58.200 -0.148 0.000 1.115 49 S CB 0.096 63.402 63.200 0.176 0.000 1.006 49 S HN 0.289 nan 8.310 nan 0.000 0.487 50 Y N 2.974 123.400 120.300 0.211 0.000 2.517 50 Y HA 0.345 4.894 4.550 -0.002 0.000 0.281 50 Y C 0.462 176.549 175.900 0.311 0.000 1.125 50 Y CA -0.100 58.148 58.100 0.247 0.000 1.283 50 Y CB 0.195 38.812 38.460 0.262 0.000 1.042 50 Y HN 0.727 nan 8.280 nan 0.000 0.547 51 F N 2.038 122.083 119.950 0.158 0.000 2.664 51 F HA 0.421 4.947 4.527 -0.003 0.000 0.353 51 F C -2.744 173.075 175.800 0.032 0.000 1.498 51 F CA -3.301 54.696 58.000 -0.005 0.000 1.109 51 F CB 0.324 39.271 39.000 -0.088 0.000 1.728 51 F HN -0.216 nan 8.300 nan 0.000 0.580 52 P HA 0.144 nan 4.420 nan 0.000 0.269 52 P C 0.137 177.276 177.300 -0.268 0.000 1.209 52 P CA 0.156 63.109 63.100 -0.245 0.000 0.776 52 P CB 0.837 32.126 31.700 -0.685 0.000 0.876 53 T N -0.299 114.136 114.554 -0.198 0.000 2.828 53 T HA 0.220 4.568 4.350 -0.003 0.000 0.290 53 T C -1.789 172.827 174.700 -0.140 0.000 1.019 53 T CA -1.569 60.431 62.100 -0.167 0.000 1.031 53 T CB 0.137 68.954 68.868 -0.085 0.000 1.001 53 T HN 0.142 nan 8.240 nan 0.000 0.531 54 P HA -0.075 nan 4.420 nan 0.000 0.218 54 P C 1.412 178.671 177.300 -0.068 0.000 1.148 54 P CA 0.934 63.983 63.100 -0.086 0.000 0.822 54 P CB -0.042 31.619 31.700 -0.066 0.000 0.784 55 N N -0.730 117.937 118.700 -0.055 0.000 2.142 55 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 55 N C 1.774 177.265 175.510 -0.032 0.000 1.023 55 N CA 1.345 54.373 53.050 -0.036 0.000 0.852 55 N CB -0.418 38.054 38.487 -0.024 0.000 0.998 55 N HN 0.119 nan 8.380 nan 0.000 0.424 56 Q N -0.206 119.568 119.800 -0.043 0.000 2.020 56 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 56 Q C 2.147 178.136 176.000 -0.019 0.000 0.982 56 Q CA 1.422 57.211 55.803 -0.024 0.000 0.838 56 Q CB -0.183 28.522 28.738 -0.055 0.000 0.899 56 Q HN 0.416 nan 8.270 nan 0.000 0.423 57 L N 0.634 121.810 121.223 -0.078 0.000 2.046 57 L HA -0.248 4.091 4.340 -0.003 0.000 0.208 57 L C 2.556 179.410 176.870 -0.027 0.000 1.077 57 L CA 1.380 56.185 54.840 -0.060 0.000 0.747 57 L CB -0.483 41.509 42.059 -0.111 0.000 0.896 57 L HN 0.316 nan 8.230 nan 0.000 0.432 58 Q N 0.323 120.101 119.800 -0.036 0.000 2.369 58 Q HA -0.128 4.210 4.340 -0.003 0.000 0.206 58 Q C 0.869 176.858 176.000 -0.017 0.000 0.963 58 Q CA 0.655 56.440 55.803 -0.031 0.000 0.894 58 Q CB -0.491 28.224 28.738 -0.037 0.000 0.965 58 Q HN 0.262 nan 8.270 nan 0.000 0.475 59 E N 0.904 121.100 120.200 -0.008 0.000 2.480 59 E HA 0.280 4.628 4.350 -0.003 0.000 0.258 59 E C 0.774 177.374 176.600 -0.000 0.000 0.984 59 E CA 1.380 57.779 56.400 -0.001 0.000 0.930 59 E CB -0.207 29.498 29.700 0.009 0.000 0.936 59 E HN 0.473 nan 8.360 nan 0.000 0.466 60 G N 3.847 112.643 108.800 -0.006 0.000 2.155 60 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 60 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 60 G C 0.120 175.013 174.900 -0.013 0.000 0.983 60 G CA 0.610 45.705 45.100 -0.008 0.000 0.676 60 G HN 0.455 nan 8.290 nan 0.000 0.528 61 M N -0.331 119.260 119.600 -0.015 0.000 2.664 61 M HA 0.458 4.936 4.480 -0.003 0.000 0.314 61 M C 1.480 177.766 176.300 -0.023 0.000 1.200 61 M CA -0.539 54.748 55.300 -0.021 0.000 0.916 61 M CB 1.875 34.459 32.600 -0.026 0.000 1.717 61 M HN -0.038 nan 8.290 nan 0.000 0.470 62 S N 1.218 116.903 115.700 -0.025 0.000 2.402 62 S HA 0.021 4.489 4.470 -0.003 0.000 0.229 62 S C 0.790 175.374 174.600 -0.027 0.000 1.021 62 S CA 0.641 58.827 58.200 -0.024 0.000 0.974 62 S CB -0.631 62.555 63.200 -0.024 0.000 0.800 62 S HN 0.644 nan 8.310 nan 0.000 0.484 63 I N 1.111 121.661 120.570 -0.034 0.000 2.638 63 I HA 0.337 4.505 4.170 -0.003 0.000 0.286 63 I C 0.557 176.652 176.117 -0.037 0.000 1.088 63 I CA -0.841 60.434 61.300 -0.040 0.000 1.397 63 I CB 0.658 38.625 38.000 -0.055 0.000 1.414 63 I HN 0.044 nan 8.210 nan 0.000 0.566 64 S N 3.884 119.562 115.700 -0.036 0.000 2.661 64 S HA 0.293 4.761 4.470 -0.003 0.000 0.265 64 S C 1.071 175.649 174.600 -0.038 0.000 1.225 64 S CA -0.646 57.535 58.200 -0.032 0.000 0.986 64 S CB 1.569 64.752 63.200 -0.028 0.000 1.008 64 S HN 0.568 nan 8.310 nan 0.000 0.565 65 V N 1.280 121.174 119.914 -0.032 0.000 2.343 65 V HA -0.145 3.974 4.120 -0.003 0.000 0.247 65 V C 2.618 178.689 176.094 -0.039 0.000 1.051 65 V CA 2.307 64.586 62.300 -0.035 0.000 1.036 65 V CB -1.455 30.352 31.823 -0.027 0.000 0.654 65 V HN 0.830 nan 8.190 nan 0.000 0.451 66 E N 0.365 120.545 120.200 -0.034 0.000 2.051 66 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 66 E C 2.217 178.788 176.600 -0.047 0.000 0.991 66 E CA 1.518 57.897 56.400 -0.034 0.000 0.799 66 E CB -0.289 29.395 29.700 -0.027 0.000 0.748 66 E HN 0.677 nan 8.360 nan 0.000 0.449 67 E N -0.222 119.947 120.200 -0.052 0.000 2.072 67 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 67 E C 2.131 178.674 176.600 -0.094 0.000 0.985 67 E CA 1.021 57.380 56.400 -0.068 0.000 0.801 67 E CB -0.236 29.427 29.700 -0.062 0.000 0.750 67 E HN 0.286 nan 8.360 nan 0.000 0.452 68 C N 0.703 119.951 119.300 -0.086 0.000 2.432 68 C HA -0.153 4.306 4.460 -0.003 0.000 0.277 68 C C 2.799 177.722 174.990 -0.112 0.000 1.249 68 C CA 1.594 60.549 59.018 -0.104 0.000 1.725 68 C CB -1.035 26.657 27.740 -0.080 0.000 2.028 68 C HN 0.451 nan 8.230 nan 0.000 0.477 69 T N 1.581 116.088 114.554 -0.079 0.000 2.665 69 T HA -0.175 4.174 4.350 -0.003 0.000 0.268 69 T C 1.530 176.185 174.700 -0.074 0.000 1.035 69 T CA 2.167 64.230 62.100 -0.062 0.000 1.151 69 T CB -0.516 68.329 68.868 -0.038 0.000 0.862 69 T HN 0.571 nan 8.240 nan 0.000 0.438 70 N N 0.541 119.189 118.700 -0.086 0.000 2.120 70 N HA -0.039 4.699 4.740 -0.003 0.000 0.188 70 N C 1.992 177.403 175.510 -0.165 0.000 1.024 70 N CA 0.904 53.897 53.050 -0.095 0.000 0.852 70 N CB -0.333 38.104 38.487 -0.083 0.000 1.003 70 N HN 0.155 nan 8.380 nan 0.000 0.424 71 R N 0.866 121.220 120.500 -0.244 0.000 2.096 71 R HA 0.122 4.460 4.340 -0.003 0.000 0.235 71 R C 2.081 177.998 176.300 -0.637 0.000 1.127 71 R CA 0.752 56.570 56.100 -0.470 0.000 0.968 71 R CB -0.599 29.401 30.300 -0.500 0.000 0.861 71 R HN 0.237 nan 8.270 nan 0.000 0.440 72 L N -0.256 120.762 121.223 -0.341 0.000 2.046 72 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 72 L C 2.511 179.371 176.870 -0.016 0.000 1.077 72 L CA 1.466 56.221 54.840 -0.142 0.000 0.747 72 L CB -0.393 41.645 42.059 -0.035 0.000 0.896 72 L HN 0.170 nan 8.230 nan 0.000 0.432 73 R N -0.477 120.004 120.500 -0.031 0.000 2.081 73 R HA -0.172 4.167 4.340 -0.003 0.000 0.235 73 R C 2.302 178.620 176.300 0.031 0.000 1.131 73 R CA 1.472 57.590 56.100 0.030 0.000 0.960 73 R CB -0.340 29.967 30.300 0.011 0.000 0.856 73 R HN 0.388 nan 8.270 nan 0.000 0.436 74 M N 0.175 119.739 119.600 -0.060 0.000 2.080 74 M HA -0.197 4.282 4.480 -0.003 0.000 0.260 74 M C 1.537 177.923 176.300 0.144 0.000 1.068 74 M CA 1.806 57.091 55.300 -0.025 0.000 1.109 74 M CB -0.129 32.385 32.600 -0.143 0.000 1.342 74 M HN -0.003 nan 8.290 nan 0.000 0.405 75 F N 0.964 120.973 119.950 0.099 0.000 2.091 75 F HA -0.235 4.290 4.527 -0.003 0.000 0.299 75 F C 2.233 178.142 175.800 0.182 0.000 1.103 75 F CA 1.395 59.501 58.000 0.177 0.000 1.228 75 F CB -1.287 37.746 39.000 0.055 0.000 0.984 75 F HN 0.173 nan 8.300 nan 0.000 0.477 76 I N -0.364 120.405 120.570 0.332 0.000 2.163 76 I HA -0.335 3.834 4.170 -0.003 0.000 0.243 76 I C 2.392 178.613 176.117 0.173 0.000 1.085 76 I CA 1.504 62.950 61.300 0.244 0.000 1.347 76 I CB -0.604 37.530 38.000 0.224 0.000 1.044 76 I HN 0.185 nan 8.210 nan 0.000 0.408 77 Q N 0.337 120.225 119.800 0.146 0.000 2.167 77 Q HA -0.165 4.174 4.340 -0.003 0.000 0.202 77 Q C 2.079 178.131 176.000 0.088 0.000 0.970 77 Q CA 1.110 56.971 55.803 0.098 0.000 0.855 77 Q CB -0.020 28.763 28.738 0.075 0.000 0.911 77 Q HN 0.447 nan 8.270 nan 0.000 0.438 78 K N -0.684 119.800 120.400 0.139 0.000 2.305 78 K HA 0.035 4.354 4.320 -0.003 0.000 0.199 78 K C 0.608 177.154 176.600 -0.090 0.000 1.047 78 K CA 0.627 56.969 56.287 0.093 0.000 0.976 78 K CB 0.482 33.158 32.500 0.294 0.000 0.765 78 K HN 0.320 nan 8.250 nan 0.000 0.474 79 G N 0.929 109.712 108.800 -0.028 0.000 2.255 79 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.239 79 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.239 79 G C 0.127 174.865 174.900 -0.271 0.000 1.083 79 G CA -0.392 44.637 45.100 -0.119 0.000 0.826 79 G HN 0.231 nan 8.290 nan 0.000 0.493 80 F N -1.253 118.715 119.950 0.030 0.000 2.720 80 F HA 0.611 5.136 4.527 -0.002 0.000 0.301 80 F C 0.855 176.559 175.800 -0.160 0.000 1.103 80 F CA -0.146 57.783 58.000 -0.119 0.000 1.291 80 F CB 0.758 39.606 39.000 -0.254 0.000 1.086 80 F HN 0.280 nan 8.300 nan 0.000 0.592 81 L N -0.063 121.250 121.223 0.149 0.000 2.472 81 L HA 0.500 4.838 4.340 -0.003 0.000 0.260 81 L C -1.154 175.891 176.870 0.293 0.000 0.963 81 L CA -1.179 53.737 54.840 0.127 0.000 0.829 81 L CB 1.737 43.863 42.059 0.111 0.000 1.348 81 L HN 0.017 nan 8.230 nan 0.000 0.408 82 F N 3.167 123.200 119.950 0.139 0.000 2.650 82 F HA 0.816 5.342 4.527 -0.002 0.000 0.320 82 F C -1.479 174.454 175.800 0.221 0.000 1.091 82 F CA -1.086 57.010 58.000 0.159 0.000 0.962 82 F CB 1.347 40.396 39.000 0.082 0.000 1.363 82 F HN 0.232 nan 8.300 nan 0.000 0.482 83 I N 2.159 122.871 120.570 0.236 0.000 2.355 83 I HA 0.298 4.466 4.170 -0.003 0.000 0.288 83 I C -0.660 175.474 176.117 0.029 0.000 0.999 83 I CA -0.540 60.779 61.300 0.031 0.000 1.163 83 I CB 1.568 39.605 38.000 0.063 0.000 1.316 83 I HN 0.650 nan 8.210 nan 0.000 0.454 84 E N 5.717 125.806 120.200 -0.186 0.000 2.283 84 E HA 0.206 4.555 4.350 -0.003 0.000 0.278 84 E C -0.588 175.879 176.600 -0.222 0.000 1.027 84 E CA -0.581 55.768 56.400 -0.086 0.000 0.843 84 E CB 1.382 30.978 29.700 -0.173 0.000 1.062 84 E HN 0.413 nan 8.360 nan 0.000 0.401 85 E N 2.251 122.347 120.200 -0.173 0.000 2.130 85 E HA 0.194 4.542 4.350 -0.003 0.000 0.284 85 E C -0.852 175.540 176.600 -0.347 0.000 1.018 85 E CA -0.238 56.001 56.400 -0.268 0.000 0.817 85 E CB 0.986 30.589 29.700 -0.161 0.000 1.078 85 E HN 0.434 nan 8.360 nan 0.000 0.396 86 C N 2.548 121.471 119.300 -0.630 0.000 2.562 86 C HA 0.449 4.908 4.460 -0.003 0.000 0.332 86 C C 0.120 174.827 174.990 -0.473 0.000 1.201 86 C CA -0.789 57.798 59.018 -0.718 0.000 1.803 86 C CB 1.133 28.047 27.740 -1.378 0.000 2.328 86 C HN 0.654 nan 8.230 nan 0.000 0.500 87 E N 0.942 121.071 120.200 -0.118 0.000 2.222 87 E HA 0.345 4.693 4.350 -0.003 0.000 0.267 87 E C -1.383 175.368 176.600 0.251 0.000 0.884 87 E CA -0.554 55.898 56.400 0.086 0.000 0.764 87 E CB 1.523 31.237 29.700 0.024 0.000 1.169 87 E HN 0.526 nan 8.360 nan 0.000 0.413 88 D N 1.636 122.194 120.400 0.262 0.000 2.329 88 D HA 0.031 4.670 4.640 -0.003 0.000 0.246 88 D C 1.092 177.437 176.300 0.075 0.000 1.111 88 D CA 0.065 54.156 54.000 0.151 0.000 0.941 88 D CB 1.127 41.958 40.800 0.052 0.000 1.169 88 D HN 0.437 nan 8.370 nan 0.000 0.441 89 Q N 0.906 120.732 119.800 0.043 0.000 2.028 89 Q HA -0.270 4.069 4.340 -0.003 0.000 0.213 89 Q C 1.390 177.405 176.000 0.024 0.000 1.017 89 Q CA 1.810 57.630 55.803 0.028 0.000 0.875 89 Q CB -0.199 28.548 28.738 0.014 0.000 0.962 89 Q HN 0.464 nan 8.270 nan 0.000 0.413 90 N N -0.815 117.895 118.700 0.018 0.000 2.272 90 N HA -0.107 4.631 4.740 -0.003 0.000 0.185 90 N C 1.122 176.644 175.510 0.021 0.000 1.014 90 N CA 1.510 54.570 53.050 0.015 0.000 0.870 90 N CB -0.096 38.397 38.487 0.010 0.000 0.975 90 N HN 0.534 nan 8.380 nan 0.000 0.433 91 G N 0.325 109.146 108.800 0.034 0.000 2.151 91 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.140 91 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.140 91 G C -0.047 174.882 174.900 0.048 0.000 1.020 91 G CA -0.045 45.078 45.100 0.038 0.000 0.688 91 G HN 0.417 nan 8.290 nan 0.000 0.500 92 I N -1.092 119.517 120.570 0.064 0.000 2.416 92 I HA 0.600 4.768 4.170 -0.003 0.000 0.288 92 I C 0.364 176.569 176.117 0.147 0.000 1.051 92 I CA -0.726 60.619 61.300 0.075 0.000 1.375 92 I CB 0.847 38.877 38.000 0.050 0.000 1.407 92 I HN -0.112 nan 8.210 nan 0.000 0.516 93 K N 6.459 126.923 120.400 0.106 0.000 2.350 93 K HA 0.447 4.765 4.320 -0.003 0.000 0.279 93 K C -0.841 175.868 176.600 0.181 0.000 1.027 93 K CA -0.070 56.272 56.287 0.092 0.000 0.969 93 K CB 0.792 33.295 32.500 0.005 0.000 0.954 93 K HN 0.640 nan 8.250 nan 0.000 0.474 94 F N -0.703 119.194 119.950 -0.088 0.000 2.645 94 F HA 0.444 4.969 4.527 -0.003 0.000 0.310 94 F C -0.942 174.739 175.800 -0.199 0.000 1.102 94 F CA -1.201 56.728 58.000 -0.120 0.000 0.952 94 F CB 1.151 40.114 39.000 -0.062 0.000 1.326 94 F HN 0.353 nan 8.300 nan 0.000 0.456 95 E N 1.677 121.674 120.200 -0.337 0.000 2.214 95 E HA 0.448 4.796 4.350 -0.003 0.000 0.274 95 E C -1.360 174.989 176.600 -0.419 0.000 0.977 95 E CA -1.198 54.830 56.400 -0.619 0.000 0.827 95 E CB 2.319 31.358 29.700 -1.102 0.000 1.130 95 E HN 0.601 nan 8.360 nan 0.000 0.394 96 K N 2.650 122.831 120.400 -0.365 0.000 2.507 96 K HA 0.217 4.536 4.320 -0.003 0.000 0.251 96 K C -1.478 175.083 176.600 -0.065 0.000 0.943 96 K CA -0.646 55.592 56.287 -0.081 0.000 0.794 96 K CB 0.904 33.319 32.500 -0.142 0.000 1.188 96 K HN 0.369 nan 8.250 nan 0.000 0.428 97 Y N 1.249 121.660 120.300 0.185 0.000 2.497 97 Y HA 0.114 4.662 4.550 -0.003 0.000 0.334 97 Y C 0.725 176.556 175.900 -0.116 0.000 1.199 97 Y CA 0.536 58.669 58.100 0.054 0.000 1.425 97 Y CB 1.363 39.889 38.460 0.110 0.000 1.291 97 Y HN 0.482 nan 8.280 nan 0.000 0.562 98 S N 3.659 119.283 115.700 -0.127 0.000 2.532 98 S HA 0.443 4.911 4.470 -0.003 0.000 0.299 98 S C -0.050 174.461 174.600 -0.149 0.000 1.105 98 S CA -0.768 57.278 58.200 -0.256 0.000 1.018 98 S CB 0.464 63.227 63.200 -0.729 0.000 1.021 98 S HN 0.718 nan 8.310 nan 0.000 0.483 99 L N 4.699 125.886 121.223 -0.060 0.000 2.611 99 L HA 0.173 4.511 4.340 -0.003 0.000 0.229 99 L C 2.281 179.032 176.870 -0.198 0.000 1.137 99 L CA 0.066 54.786 54.840 -0.200 0.000 0.901 99 L CB -0.227 41.645 42.059 -0.312 0.000 1.098 99 L HN 0.762 nan 8.230 nan 0.000 0.456 100 Q N 0.684 120.548 119.800 0.106 0.000 2.133 100 Q HA -0.224 4.114 4.340 -0.003 0.000 0.208 100 Q C -0.473 175.626 176.000 0.165 0.000 0.991 100 Q CA 1.861 57.822 55.803 0.264 0.000 0.867 100 Q CB -0.930 28.022 28.738 0.356 0.000 0.911 100 Q HN 0.474 nan 8.270 nan 0.000 0.417 101 P HA -0.146 nan 4.420 nan 0.000 0.219 101 P C 1.284 178.556 177.300 -0.047 0.000 1.150 101 P CA 0.788 63.922 63.100 0.056 0.000 0.814 101 P CB -0.062 31.687 31.700 0.081 0.000 0.787 102 L N -1.185 119.939 121.223 -0.165 0.000 2.046 102 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 102 L C 2.019 178.793 176.870 -0.160 0.000 1.077 102 L CA 1.756 56.449 54.840 -0.245 0.000 0.747 102 L CB -1.452 40.259 42.059 -0.581 0.000 0.896 102 L HN -0.040 nan 8.230 nan 0.000 0.432 103 W N -0.470 120.889 121.300 0.098 0.000 2.402 103 W HA 0.008 4.666 4.660 -0.003 0.000 0.286 103 W C 2.396 178.988 176.519 0.121 0.000 1.221 103 W CA 0.404 57.810 57.345 0.102 0.000 1.257 103 W CB -0.823 28.685 29.460 0.080 0.000 1.120 103 W HN 0.300 nan 8.180 nan 0.000 0.551 104 G N 0.938 109.898 108.800 0.266 0.000 2.418 104 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 104 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 104 G C 1.426 176.444 174.900 0.197 0.000 1.158 104 G CA 1.017 46.233 45.100 0.192 0.000 0.771 104 G HN 0.193 nan 8.290 nan 0.000 0.545 105 K N -0.647 119.826 120.400 0.122 0.000 2.097 105 K HA 0.029 4.347 4.320 -0.003 0.000 0.206 105 K C 2.346 179.065 176.600 0.198 0.000 1.049 105 K CA 0.732 57.080 56.287 0.102 0.000 0.933 105 K CB -0.251 32.246 32.500 -0.005 0.000 0.717 105 K HN 0.243 nan 8.250 nan 0.000 0.442 106 L N 0.320 121.694 121.223 0.252 0.000 2.017 106 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 106 L C 2.101 179.164 176.870 0.323 0.000 1.073 106 L CA 1.699 56.719 54.840 0.299 0.000 0.745 106 L CB -0.689 41.604 42.059 0.390 0.000 0.894 106 L HN 0.187 nan 8.230 nan 0.000 0.432 107 Y N 1.006 121.426 120.300 0.200 0.000 2.181 107 Y HA -0.287 4.262 4.550 -0.003 0.000 0.288 107 Y C 2.535 178.499 175.900 0.107 0.000 1.146 107 Y CA 2.263 60.449 58.100 0.143 0.000 1.164 107 Y CB -0.263 38.267 38.460 0.116 0.000 0.982 107 Y HN 0.581 nan 8.280 nan 0.000 0.515 108 E N -1.293 119.021 120.200 0.190 0.000 2.153 108 E HA -0.318 4.031 4.350 -0.003 0.000 0.194 108 E C 2.063 178.657 176.600 -0.010 0.000 0.988 108 E CA 1.499 57.936 56.400 0.062 0.000 0.811 108 E CB -1.197 28.572 29.700 0.116 0.000 0.746 108 E HN 0.725 nan 8.360 nan 0.000 0.466 109 Y N 1.685 121.963 120.300 -0.037 0.000 2.242 109 Y HA -0.091 4.457 4.550 -0.003 0.000 0.291 109 Y C 2.021 177.839 175.900 -0.137 0.000 1.137 109 Y CA 1.438 59.495 58.100 -0.071 0.000 1.181 109 Y CB -0.060 38.378 38.460 -0.038 0.000 0.989 109 Y HN -0.063 nan 8.280 nan 0.000 0.527 110 I N 0.369 120.873 120.570 -0.110 0.000 2.179 110 I HA -0.339 3.830 4.170 -0.003 0.000 0.242 110 I C 2.384 178.279 176.117 -0.371 0.000 1.088 110 I CA 1.263 62.422 61.300 -0.236 0.000 1.357 110 I CB -0.467 37.468 38.000 -0.107 0.000 1.051 110 I HN 0.308 nan 8.210 nan 0.000 0.409 111 Q N 0.074 119.633 119.800 -0.403 0.000 2.084 111 Q HA -0.210 4.129 4.340 -0.003 0.000 0.202 111 Q C 2.327 178.167 176.000 -0.267 0.000 0.978 111 Q CA 1.509 57.111 55.803 -0.335 0.000 0.844 111 Q CB -0.626 27.914 28.738 -0.330 0.000 0.898 111 Q HN 0.422 nan 8.270 nan 0.000 0.426 112 L N 0.607 121.654 121.223 -0.294 0.000 2.046 112 L HA -0.077 4.262 4.340 -0.003 0.000 0.208 112 L C 2.123 178.799 176.870 -0.323 0.000 1.077 112 L CA 1.960 56.642 54.840 -0.264 0.000 0.747 112 L CB -0.643 41.275 42.059 -0.235 0.000 0.896 112 L HN 0.131 nan 8.230 nan 0.000 0.432 113 A N -1.272 121.237 122.820 -0.519 0.000 1.930 113 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 113 A C 2.226 179.655 177.584 -0.259 0.000 1.175 113 A CA 1.487 53.242 52.037 -0.469 0.000 0.627 113 A CB -0.574 17.986 19.000 -0.734 0.000 0.815 113 A HN 0.542 nan 8.150 nan 0.000 0.443 114 Q N 0.980 120.641 119.800 -0.232 0.000 2.020 114 Q HA -0.087 4.252 4.340 -0.003 0.000 0.202 114 Q C 0.728 176.660 176.000 -0.114 0.000 0.982 114 Q CA 1.149 56.865 55.803 -0.145 0.000 0.838 114 Q CB -0.399 28.259 28.738 -0.133 0.000 0.899 114 Q HN 0.639 nan 8.270 nan 0.000 0.423 115 N N 0.000 118.628 118.700 -0.120 0.000 1.763 115 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 115 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 115 N CB 0.000 38.434 38.487 -0.089 0.000 1.341 115 N HN 0.000 nan 8.380 nan 0.000 0.667