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 1a6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.055 176.094 -0.065 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 L N 3.624 124.765 121.223 -0.137 0.000 2.417 2 L HA 0.552 4.896 4.340 0.007 0.000 0.268 2 L C 1.023 177.793 176.870 -0.166 0.000 1.158 2 L CA 0.806 55.425 54.840 -0.369 0.000 0.819 2 L CB 1.429 42.789 42.059 -1.164 0.000 1.112 2 L HN 0.934 nan 8.230 nan 0.000 0.458 3 S N 0.700 116.312 115.700 -0.146 0.000 2.624 3 S HA 0.152 4.626 4.470 0.007 0.000 0.263 3 S C 0.988 175.636 174.600 0.080 0.000 1.287 3 S CA -0.260 57.934 58.200 -0.010 0.000 0.990 3 S CB 0.889 64.074 63.200 -0.024 0.000 0.950 3 S HN 0.631 nan 8.310 nan 0.000 0.561 4 E N 1.508 121.800 120.200 0.154 0.000 2.118 4 E HA -0.042 4.312 4.350 0.007 0.000 0.195 4 E C 1.988 178.677 176.600 0.147 0.000 0.992 4 E CA 1.965 58.490 56.400 0.208 0.000 0.804 4 E CB -1.180 28.598 29.700 0.131 0.000 0.741 4 E HN 0.840 nan 8.360 nan 0.000 0.458 5 G N 0.103 108.942 108.800 0.065 0.000 2.422 5 G HA2 -0.274 3.690 3.960 0.007 0.000 0.218 5 G HA3 -0.274 3.690 3.960 0.007 0.000 0.218 5 G C 1.452 176.362 174.900 0.016 0.000 1.146 5 G CA 0.816 45.937 45.100 0.035 0.000 0.769 5 G HN 0.376 nan 8.290 nan 0.000 0.547 6 E N -0.381 119.790 120.200 -0.048 0.000 2.072 6 E HA -0.122 4.232 4.350 0.007 0.000 0.191 6 E C 2.189 178.733 176.600 -0.093 0.000 0.985 6 E CA 0.791 57.109 56.400 -0.136 0.000 0.801 6 E CB -0.211 29.326 29.700 -0.272 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.440 122.756 121.300 0.027 0.000 2.363 7 W HA -0.177 4.491 4.660 0.013 0.000 0.296 7 W C 2.562 179.112 176.519 0.052 0.000 1.212 7 W CA 0.749 58.116 57.345 0.036 0.000 1.260 7 W CB -0.031 29.447 29.460 0.030 0.000 1.131 7 W HN 0.167 nan 8.180 nan 0.000 0.530 8 Q N 0.529 120.487 119.800 0.264 0.000 2.096 8 Q HA -0.223 4.121 4.340 0.007 0.000 0.204 8 Q C 2.115 178.226 176.000 0.185 0.000 0.982 8 Q CA 1.701 57.618 55.803 0.190 0.000 0.850 8 Q CB -0.430 28.377 28.738 0.116 0.000 0.901 8 Q HN 0.363 nan 8.270 nan 0.000 0.422 9 L N -0.533 120.770 121.223 0.134 0.000 2.046 9 L HA -0.192 4.152 4.340 0.007 0.000 0.208 9 L C 2.369 179.369 176.870 0.217 0.000 1.077 9 L CA 0.741 55.664 54.840 0.137 0.000 0.747 9 L CB -0.421 41.670 42.059 0.053 0.000 0.896 9 L HN 0.139 nan 8.230 nan 0.000 0.432 10 V N 0.151 120.190 119.914 0.208 0.000 2.261 10 V HA -0.289 3.835 4.120 0.007 0.000 0.246 10 V C 2.290 178.569 176.094 0.307 0.000 1.047 10 V CA 1.759 64.215 62.300 0.259 0.000 1.015 10 V CB -0.346 31.625 31.823 0.246 0.000 0.642 10 V HN 0.359 nan 8.190 nan 0.000 0.446 11 L N -0.938 120.464 121.223 0.299 0.000 2.313 11 L HA -0.097 4.248 4.340 0.007 0.000 0.214 11 L C 2.467 179.476 176.870 0.232 0.000 1.119 11 L CA 1.150 56.150 54.840 0.267 0.000 0.809 11 L CB -0.680 41.503 42.059 0.207 0.000 0.933 11 L HN 0.450 nan 8.230 nan 0.000 0.449 12 H N -0.383 118.772 119.070 0.141 0.000 2.326 12 H HA -0.158 4.402 4.556 0.007 0.000 0.301 12 H C 2.149 177.508 175.328 0.051 0.000 1.081 12 H CA 1.920 58.020 56.048 0.086 0.000 1.334 12 H CB 0.050 29.859 29.762 0.078 0.000 1.385 12 H HN 0.028 nan 8.280 nan 0.000 0.504 13 V N 0.295 120.268 119.914 0.097 0.000 2.548 13 V HA -0.163 3.961 4.120 0.007 0.000 0.249 13 V C 2.109 178.107 176.094 -0.161 0.000 1.055 13 V CA 1.654 63.925 62.300 -0.048 0.000 1.065 13 V CB -0.546 31.363 31.823 0.143 0.000 0.681 13 V HN 0.691 nan 8.190 nan 0.000 0.462 14 W N 0.518 121.736 121.300 -0.136 0.000 2.374 14 W HA -0.172 4.491 4.660 0.006 0.000 0.288 14 W C 2.269 178.659 176.519 -0.215 0.000 1.218 14 W CA 1.714 58.961 57.345 -0.164 0.000 1.245 14 W CB -0.275 29.143 29.460 -0.069 0.000 1.126 14 W HN 0.411 nan 8.180 nan 0.000 0.545 15 A N 0.698 123.444 122.820 -0.123 0.000 2.019 15 A HA -0.199 4.125 4.320 0.007 0.000 0.219 15 A C 1.948 179.329 177.584 -0.339 0.000 1.164 15 A CA 1.431 53.355 52.037 -0.189 0.000 0.644 15 A CB -0.520 18.403 19.000 -0.128 0.000 0.805 15 A HN 0.080 nan 8.150 nan 0.000 0.449 16 K N -0.211 119.905 120.400 -0.473 0.000 2.103 16 K HA -0.010 4.314 4.320 0.007 0.000 0.204 16 K C 1.940 178.170 176.600 -0.616 0.000 1.052 16 K CA 1.170 57.123 56.287 -0.556 0.000 0.945 16 K CB -0.927 31.064 32.500 -0.850 0.000 0.722 16 K HN 0.359 nan 8.250 nan 0.000 0.443 17 V N 1.944 121.331 119.914 -0.877 0.000 2.343 17 V HA -0.197 3.927 4.120 0.007 0.000 0.247 17 V C 1.985 177.554 176.094 -0.875 0.000 1.051 17 V CA 1.650 63.219 62.300 -1.218 0.000 1.036 17 V CB -0.440 30.331 31.823 -1.752 0.000 0.654 17 V HN 0.370 nan 8.190 nan 0.000 0.451 18 E N -0.032 119.746 120.200 -0.703 0.000 2.472 18 E HA -0.094 4.261 4.350 0.007 0.000 0.200 18 E C 2.082 178.545 176.600 -0.227 0.000 1.046 18 E CA 0.772 56.937 56.400 -0.391 0.000 0.871 18 E CB -0.156 29.391 29.700 -0.255 0.000 0.806 18 E HN 0.623 nan 8.360 nan 0.000 0.533 19 A N 1.175 123.869 122.820 -0.210 0.000 2.119 19 A HA -0.097 4.227 4.320 0.007 0.000 0.216 19 A C 0.924 178.480 177.584 -0.047 0.000 1.152 19 A CA 0.841 52.817 52.037 -0.101 0.000 0.708 19 A CB 0.362 19.321 19.000 -0.069 0.000 0.805 19 A HN 0.095 nan 8.150 nan 0.000 0.460 20 D N -1.382 119.001 120.400 -0.028 0.000 2.978 20 D HA 0.247 4.892 4.640 0.007 0.000 0.268 20 D C 0.680 177.034 176.300 0.090 0.000 1.252 20 D CA -0.200 53.834 54.000 0.056 0.000 0.771 20 D CB 0.042 40.908 40.800 0.110 0.000 1.361 20 D HN -0.129 nan 8.370 nan 0.000 0.558 21 V N 1.263 121.149 119.914 -0.047 0.000 2.287 21 V HA -0.219 3.905 4.120 0.007 0.000 0.248 21 V C 2.611 178.703 176.094 -0.002 0.000 1.053 21 V CA 2.385 64.635 62.300 -0.083 0.000 1.027 21 V CB -0.729 31.046 31.823 -0.081 0.000 0.646 21 V HN 0.549 nan 8.190 nan 0.000 0.447 22 A N 0.377 123.199 122.820 0.003 0.000 1.902 22 A HA -0.063 4.261 4.320 0.007 0.000 0.217 22 A C 2.414 179.992 177.584 -0.010 0.000 1.181 22 A CA 1.891 53.926 52.037 -0.004 0.000 0.623 22 A CB -1.187 17.809 19.000 -0.006 0.000 0.818 22 A HN 0.540 nan 8.150 nan 0.000 0.443 23 G N -1.307 107.491 108.800 -0.004 0.000 2.408 23 G HA2 -0.197 3.767 3.960 0.007 0.000 0.217 23 G HA3 -0.197 3.767 3.960 0.007 0.000 0.217 23 G C 1.359 176.198 174.900 -0.102 0.000 1.150 23 G CA 1.247 46.309 45.100 -0.064 0.000 0.776 23 G HN 0.682 nan 8.290 nan 0.000 0.542 24 H N 0.165 119.169 119.070 -0.110 0.000 2.353 24 H HA 0.029 4.589 4.556 0.006 0.000 0.300 24 H C 2.832 178.094 175.328 -0.111 0.000 1.090 24 H CA 1.389 57.365 56.048 -0.121 0.000 1.327 24 H CB -0.337 29.327 29.762 -0.163 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N -0.053 108.760 108.800 0.022 0.000 2.422 25 G HA2 -0.305 3.659 3.960 0.007 0.000 0.218 25 G HA3 -0.305 3.659 3.960 0.007 0.000 0.218 25 G C 1.566 176.405 174.900 -0.102 0.000 1.146 25 G CA 0.758 45.832 45.100 -0.043 0.000 0.769 25 G HN 0.423 nan 8.290 nan 0.000 0.547 26 Q N 0.192 119.932 119.800 -0.100 0.000 2.020 26 Q HA -0.141 4.204 4.340 0.007 0.000 0.202 26 Q C 2.001 177.915 176.000 -0.144 0.000 0.982 26 Q CA 1.703 57.428 55.803 -0.130 0.000 0.838 26 Q CB -0.155 28.523 28.738 -0.100 0.000 0.899 26 Q HN 0.330 nan 8.270 nan 0.000 0.423 27 D N 0.471 120.797 120.400 -0.124 0.000 2.123 27 D HA -0.150 4.494 4.640 0.007 0.000 0.196 27 D C 1.945 178.175 176.300 -0.117 0.000 0.992 27 D CA 1.168 55.097 54.000 -0.118 0.000 0.833 27 D CB -0.213 40.511 40.800 -0.126 0.000 0.954 27 D HN 0.352 nan 8.370 nan 0.000 0.455 28 I N 0.304 120.812 120.570 -0.104 0.000 2.202 28 I HA -0.201 3.973 4.170 0.007 0.000 0.242 28 I C 2.387 178.379 176.117 -0.209 0.000 1.091 28 I CA 0.634 61.877 61.300 -0.095 0.000 1.368 28 I CB -0.103 37.876 38.000 -0.036 0.000 1.058 28 I HN -0.040 nan 8.210 nan 0.000 0.410 29 L N 0.270 121.300 121.223 -0.322 0.000 2.083 29 L HA -0.203 4.141 4.340 0.007 0.000 0.209 29 L C 2.491 178.888 176.870 -0.789 0.000 1.083 29 L CA 1.395 55.824 54.840 -0.686 0.000 0.752 29 L CB -0.424 41.199 42.059 -0.726 0.000 0.899 29 L HN 0.230 nan 8.230 nan 0.000 0.433 30 I N -0.497 119.835 120.570 -0.398 0.000 2.252 30 I HA -0.292 3.883 4.170 0.007 0.000 0.245 30 I C 2.840 178.862 176.117 -0.159 0.000 1.102 30 I CA 1.121 62.295 61.300 -0.210 0.000 1.385 30 I CB -0.314 37.613 38.000 -0.122 0.000 1.064 30 I HN 0.237 nan 8.210 nan 0.000 0.414 31 R N 1.059 121.460 120.500 -0.166 0.000 2.073 31 R HA -0.222 4.122 4.340 0.007 0.000 0.234 31 R C 2.392 178.630 176.300 -0.103 0.000 1.134 31 R CA 1.560 57.577 56.100 -0.138 0.000 0.952 31 R CB -0.324 29.891 30.300 -0.140 0.000 0.850 31 R HN 0.213 nan 8.270 nan 0.000 0.433 32 L N 0.360 121.510 121.223 -0.122 0.000 1.990 32 L HA -0.178 4.166 4.340 0.007 0.000 0.213 32 L C 1.914 178.845 176.870 0.102 0.000 1.072 32 L CA 1.864 56.698 54.840 -0.010 0.000 0.755 32 L CB -0.627 41.366 42.059 -0.111 0.000 0.889 32 L HN 0.131 nan 8.230 nan 0.000 0.432 33 F N 0.114 120.058 119.950 -0.010 0.000 2.186 33 F HA -0.106 4.425 4.527 0.007 0.000 0.299 33 F C 2.412 178.171 175.800 -0.068 0.000 1.090 33 F CA 1.127 59.111 58.000 -0.026 0.000 1.307 33 F CB -1.025 37.939 39.000 -0.060 0.000 1.019 33 F HN 0.141 nan 8.300 nan 0.000 0.489 34 K N -0.383 120.064 120.400 0.078 0.000 2.062 34 K HA -0.045 4.279 4.320 0.007 0.000 0.205 34 K C 2.170 178.692 176.600 -0.130 0.000 1.051 34 K CA 1.433 57.702 56.287 -0.030 0.000 0.941 34 K CB -0.324 32.141 32.500 -0.059 0.000 0.719 34 K HN 0.032 nan 8.250 nan 0.000 0.440 35 S N -0.132 115.440 115.700 -0.213 0.000 2.428 35 S HA -0.028 4.447 4.470 0.007 0.000 0.230 35 S C 0.274 174.354 174.600 -0.867 0.000 1.014 35 S CA 0.640 58.542 58.200 -0.497 0.000 0.957 35 S CB 0.007 62.897 63.200 -0.517 0.000 0.784 35 S HN 0.305 nan 8.310 nan 0.000 0.499 36 H N -0.487 118.464 119.070 -0.198 0.000 2.538 36 H HA 0.233 4.792 4.556 0.005 0.000 0.239 36 H C -2.514 172.743 175.328 -0.118 0.000 1.401 36 H CA -1.512 54.363 56.048 -0.288 0.000 1.499 36 H CB 0.935 30.345 29.762 -0.586 0.000 1.624 36 H HN 0.112 nan 8.280 nan 0.000 0.524 37 P HA -0.184 nan 4.420 nan 0.000 0.221 37 P C 1.785 179.108 177.300 0.038 0.000 1.145 37 P CA 1.019 64.130 63.100 0.019 0.000 0.795 37 P CB 0.418 32.110 31.700 -0.013 0.000 0.775 38 E N 0.059 120.277 120.200 0.031 0.000 2.209 38 E HA -0.203 4.151 4.350 0.007 0.000 0.196 38 E C 1.464 178.116 176.600 0.085 0.000 0.993 38 E CA 2.163 58.603 56.400 0.066 0.000 0.819 38 E CB -1.700 28.055 29.700 0.091 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.285 114.290 114.554 0.035 0.000 2.821 39 T HA -0.109 4.246 4.350 0.007 0.000 0.267 39 T C 2.024 176.972 174.700 0.413 0.000 1.046 39 T CA 1.019 63.253 62.100 0.224 0.000 1.139 39 T CB -0.421 68.639 68.868 0.320 0.000 0.871 39 T HN 0.141 nan 8.240 nan 0.000 0.454 40 L N 1.691 123.021 121.223 0.180 0.000 2.083 40 L HA 0.095 4.439 4.340 0.007 0.000 0.209 40 L C 2.460 179.358 176.870 0.047 0.000 1.083 40 L CA 1.931 56.643 54.840 -0.214 0.000 0.752 40 L CB -1.012 40.770 42.059 -0.461 0.000 0.899 40 L HN 0.256 nan 8.230 nan 0.000 0.433 41 E N -0.461 119.789 120.200 0.085 0.000 2.265 41 E HA -0.179 4.175 4.350 0.007 0.000 0.196 41 E C 1.807 178.471 176.600 0.106 0.000 0.996 41 E CA 0.826 57.277 56.400 0.085 0.000 0.832 41 E CB -0.051 29.697 29.700 0.080 0.000 0.756 41 E HN 0.309 nan 8.360 nan 0.000 0.491 42 K N -0.334 120.151 120.400 0.142 0.000 2.439 42 K HA -0.041 4.284 4.320 0.007 0.000 0.197 42 K C -0.321 176.157 176.600 -0.203 0.000 1.041 42 K CA 0.357 56.637 56.287 -0.012 0.000 0.970 42 K CB -0.030 32.447 32.500 -0.038 0.000 0.773 42 K HN 0.145 nan 8.250 nan 0.000 0.479 43 F N 1.395 121.348 119.950 0.005 0.000 2.293 43 F HA 0.141 4.672 4.527 0.006 0.000 0.370 43 F C 0.997 176.716 175.800 -0.135 0.000 1.090 43 F CA -0.788 57.167 58.000 -0.075 0.000 1.133 43 F CB 1.158 40.175 39.000 0.028 0.000 1.360 43 F HN -0.166 nan 8.300 nan 0.000 0.489 44 D N 1.350 121.743 120.400 -0.012 0.000 2.190 44 D HA -0.166 4.478 4.640 0.007 0.000 0.200 44 D C 2.150 178.399 176.300 -0.085 0.000 0.992 44 D CA 1.395 55.375 54.000 -0.034 0.000 0.854 44 D CB 0.044 40.815 40.800 -0.048 0.000 0.936 44 D HN 0.484 nan 8.370 nan 0.000 0.462 45 R N -1.006 119.331 120.500 -0.272 0.000 2.120 45 R HA -0.069 4.275 4.340 0.007 0.000 0.234 45 R C 1.168 177.229 176.300 -0.398 0.000 1.123 45 R CA 0.897 56.685 56.100 -0.519 0.000 0.975 45 R CB -0.001 29.564 30.300 -1.224 0.000 0.866 45 R HN 0.218 nan 8.270 nan 0.000 0.446 46 F N -0.291 119.691 119.950 0.052 0.000 2.784 46 F HA 0.166 4.698 4.527 0.007 0.000 0.323 46 F C 1.365 176.997 175.800 -0.280 0.000 1.085 46 F CA -0.277 57.621 58.000 -0.171 0.000 1.196 46 F CB 0.140 38.947 39.000 -0.323 0.000 1.053 46 F HN -0.128 nan 8.300 nan 0.000 0.578 47 K N 0.937 121.343 120.400 0.011 0.000 2.442 47 K HA -0.143 4.181 4.320 0.007 0.000 0.198 47 K C 1.570 178.156 176.600 -0.024 0.000 1.042 47 K CA 1.513 57.778 56.287 -0.037 0.000 0.958 47 K CB -0.858 31.652 32.500 0.017 0.000 0.766 47 K HN 0.436 nan 8.250 nan 0.000 0.474 48 H N 1.212 120.286 119.070 0.007 0.000 2.521 48 H HA 0.063 4.624 4.556 0.008 0.000 0.286 48 H C 0.394 175.728 175.328 0.010 0.000 1.034 48 H CA 0.031 56.084 56.048 0.009 0.000 1.278 48 H CB -0.466 29.305 29.762 0.014 0.000 1.386 48 H HN 0.110 nan 8.280 nan 0.000 0.567 49 L N 2.095 123.039 121.223 -0.466 0.000 2.360 49 L HA 0.081 4.426 4.340 0.007 0.000 0.276 49 L C 0.816 177.605 176.870 -0.136 0.000 1.121 49 L CA -0.131 54.527 54.840 -0.303 0.000 0.845 49 L CB 0.837 42.696 42.059 -0.333 0.000 1.143 49 L HN 0.034 nan 8.230 nan 0.000 0.452 50 K N 0.841 121.202 120.400 -0.066 0.000 2.412 50 K HA 0.186 4.510 4.320 0.007 0.000 0.202 50 K C 0.454 177.037 176.600 -0.029 0.000 1.102 50 K CA 0.244 56.509 56.287 -0.037 0.000 1.027 50 K CB 0.955 33.449 32.500 -0.011 0.000 0.931 50 K HN 0.743 nan 8.250 nan 0.000 0.557 51 T N -2.877 111.660 114.554 -0.028 0.000 2.906 51 T HA 0.311 4.665 4.350 0.007 0.000 0.295 51 T C 0.959 175.646 174.700 -0.022 0.000 1.075 51 T CA -0.727 61.360 62.100 -0.021 0.000 1.005 51 T CB 2.685 71.545 68.868 -0.014 0.000 1.136 51 T HN 0.014 nan 8.240 nan 0.000 0.498 52 E N 0.758 120.945 120.200 -0.021 0.000 2.077 52 E HA -0.118 4.237 4.350 0.007 0.000 0.193 52 E C 2.221 178.806 176.600 -0.025 0.000 0.989 52 E CA 1.416 57.802 56.400 -0.023 0.000 0.800 52 E CB -0.509 29.173 29.700 -0.030 0.000 0.746 52 E HN 0.783 nan 8.360 nan 0.000 0.452 53 A N 0.956 123.764 122.820 -0.020 0.000 1.933 53 A HA -0.233 4.091 4.320 0.007 0.000 0.218 53 A C 1.921 179.499 177.584 -0.011 0.000 1.175 53 A CA 1.710 53.737 52.037 -0.016 0.000 0.628 53 A CB -0.505 18.488 19.000 -0.012 0.000 0.814 53 A HN 0.346 nan 8.150 nan 0.000 0.444 54 E N -0.654 119.540 120.200 -0.009 0.000 2.077 54 E HA -0.178 4.176 4.350 0.007 0.000 0.193 54 E C 2.091 178.682 176.600 -0.014 0.000 0.989 54 E CA 1.464 57.863 56.400 -0.001 0.000 0.800 54 E CB -0.278 29.422 29.700 -0.002 0.000 0.746 54 E HN 0.677 nan 8.360 nan 0.000 0.452 55 M N 0.689 120.269 119.600 -0.033 0.000 2.080 55 M HA -0.180 4.305 4.480 0.007 0.000 0.260 55 M C 2.054 178.325 176.300 -0.047 0.000 1.068 55 M CA 1.401 56.674 55.300 -0.045 0.000 1.109 55 M CB -0.160 32.428 32.600 -0.019 0.000 1.342 55 M HN -0.078 nan 8.290 nan 0.000 0.405 56 K N 0.179 120.556 120.400 -0.039 0.000 2.211 56 K HA -0.017 4.307 4.320 0.007 0.000 0.203 56 K C 1.786 178.372 176.600 -0.025 0.000 1.050 56 K CA 1.362 57.624 56.287 -0.041 0.000 0.945 56 K CB -0.227 32.250 32.500 -0.039 0.000 0.732 56 K HN 0.323 nan 8.250 nan 0.000 0.451 57 A N 1.198 124.013 122.820 -0.009 0.000 2.251 57 A HA 0.008 4.332 4.320 0.007 0.000 0.209 57 A C 1.051 178.651 177.584 0.027 0.000 1.187 57 A CA 0.027 52.069 52.037 0.009 0.000 0.823 57 A CB 0.123 19.133 19.000 0.017 0.000 0.846 57 A HN 0.120 nan 8.150 nan 0.000 0.486 58 S N 0.017 115.733 115.700 0.026 0.000 2.416 58 S HA 0.258 4.732 4.470 0.007 0.000 0.287 58 S C 0.894 175.528 174.600 0.056 0.000 1.139 58 S CA -0.265 57.975 58.200 0.066 0.000 1.058 58 S CB 0.831 64.077 63.200 0.076 0.000 0.967 58 S HN 0.422 nan 8.310 nan 0.000 0.495 59 E N 3.921 124.166 120.200 0.075 0.000 2.150 59 E HA -0.111 4.243 4.350 0.007 0.000 0.193 59 E C 1.279 177.944 176.600 0.109 0.000 0.985 59 E CA 1.607 58.049 56.400 0.070 0.000 0.814 59 E CB -0.140 29.598 29.700 0.063 0.000 0.752 59 E HN 0.824 nan 8.360 nan 0.000 0.466 60 D N -0.486 120.018 120.400 0.174 0.000 2.117 60 D HA -0.152 4.492 4.640 0.007 0.000 0.197 60 D C 1.994 178.498 176.300 0.340 0.000 0.987 60 D CA 1.033 55.200 54.000 0.279 0.000 0.829 60 D CB -0.162 40.843 40.800 0.342 0.000 0.961 60 D HN 0.298 nan 8.370 nan 0.000 0.460 61 L N 0.248 121.560 121.223 0.148 0.000 2.046 61 L HA -0.163 4.181 4.340 0.007 0.000 0.208 61 L C 2.297 179.107 176.870 -0.100 0.000 1.077 61 L CA 1.497 56.154 54.840 -0.305 0.000 0.747 61 L CB -0.286 41.502 42.059 -0.451 0.000 0.896 61 L HN -0.037 nan 8.230 nan 0.000 0.432 62 K N 0.043 120.426 120.400 -0.029 0.000 2.063 62 K HA -0.292 4.032 4.320 0.007 0.000 0.208 62 K C 2.280 178.898 176.600 0.029 0.000 1.048 62 K CA 1.941 58.219 56.287 -0.015 0.000 0.928 62 K CB -0.090 32.408 32.500 -0.004 0.000 0.713 62 K HN 0.226 nan 8.250 nan 0.000 0.442 63 K N -0.428 120.024 120.400 0.087 0.000 2.026 63 K HA -0.246 4.078 4.320 0.007 0.000 0.208 63 K C 2.208 178.894 176.600 0.144 0.000 1.048 63 K CA 1.939 58.294 56.287 0.113 0.000 0.929 63 K CB -0.243 32.343 32.500 0.144 0.000 0.713 63 K HN 0.260 nan 8.250 nan 0.000 0.439 64 H N -0.476 118.672 119.070 0.131 0.000 2.387 64 H HA -0.015 4.545 4.556 0.007 0.000 0.299 64 H C 1.782 177.159 175.328 0.083 0.000 1.090 64 H CA 2.029 58.176 56.048 0.165 0.000 1.332 64 H CB -0.523 29.427 29.762 0.313 0.000 1.386 64 H HN 0.351 nan 8.280 nan 0.000 0.516 65 G N -0.242 108.500 108.800 -0.098 0.000 2.442 65 G HA2 -0.220 3.745 3.960 0.007 0.000 0.219 65 G HA3 -0.220 3.745 3.960 0.007 0.000 0.219 65 G C 1.830 176.668 174.900 -0.103 0.000 1.141 65 G CA 1.109 46.117 45.100 -0.153 0.000 0.763 65 G HN 0.388 nan 8.290 nan 0.000 0.554 66 V N 0.936 120.821 119.914 -0.047 0.000 2.343 66 V HA -0.188 3.936 4.120 0.007 0.000 0.247 66 V C 3.139 179.223 176.094 -0.017 0.000 1.051 66 V CA 2.336 64.626 62.300 -0.017 0.000 1.036 66 V CB -0.975 30.854 31.823 0.009 0.000 0.654 66 V HN 0.382 nan 8.190 nan 0.000 0.451 67 T N 0.165 114.700 114.554 -0.030 0.000 2.684 67 T HA -0.193 4.161 4.350 0.007 0.000 0.267 67 T C 1.942 176.617 174.700 -0.042 0.000 1.036 67 T CA 1.830 63.924 62.100 -0.010 0.000 1.148 67 T CB -0.295 68.597 68.868 0.039 0.000 0.863 67 T HN 0.287 nan 8.240 nan 0.000 0.436 68 V N 1.456 121.278 119.914 -0.154 0.000 2.261 68 V HA -0.108 4.017 4.120 0.007 0.000 0.246 68 V C 2.497 178.580 176.094 -0.018 0.000 1.047 68 V CA 1.540 63.782 62.300 -0.096 0.000 1.015 68 V CB -0.658 31.070 31.823 -0.159 0.000 0.642 68 V HN 0.444 nan 8.190 nan 0.000 0.446 69 L N -0.500 120.735 121.223 0.019 0.000 2.156 69 L HA -0.118 4.227 4.340 0.007 0.000 0.208 69 L C 2.588 179.569 176.870 0.185 0.000 1.095 69 L CA 1.526 56.458 54.840 0.152 0.000 0.770 69 L CB -0.965 41.180 42.059 0.144 0.000 0.914 69 L HN 0.370 nan 8.230 nan 0.000 0.439 70 T N 0.188 114.798 114.554 0.093 0.000 2.746 70 T HA -0.157 4.197 4.350 0.007 0.000 0.267 70 T C 2.067 176.796 174.700 0.048 0.000 1.039 70 T CA 1.393 63.544 62.100 0.085 0.000 1.142 70 T CB -0.154 68.746 68.868 0.053 0.000 0.866 70 T HN 0.442 nan 8.240 nan 0.000 0.444 71 A N 1.270 124.102 122.820 0.020 0.000 1.877 71 A HA -0.012 4.312 4.320 0.007 0.000 0.216 71 A C 2.243 179.775 177.584 -0.087 0.000 1.186 71 A CA 1.304 53.334 52.037 -0.011 0.000 0.620 71 A CB -0.843 18.163 19.000 0.010 0.000 0.822 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.184 121.325 121.223 -0.136 0.000 2.046 72 L HA -0.022 4.322 4.340 0.007 0.000 0.208 72 L C 2.394 179.000 176.870 -0.440 0.000 1.077 72 L CA 2.322 56.965 54.840 -0.329 0.000 0.747 72 L CB -1.093 40.754 42.059 -0.353 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.114 107.508 108.800 -0.297 0.000 2.418 73 G HA2 -0.261 3.703 3.960 0.007 0.000 0.217 73 G HA3 -0.261 3.703 3.960 0.007 0.000 0.217 73 G C 1.609 176.368 174.900 -0.234 0.000 1.158 73 G CA 0.813 45.684 45.100 -0.381 0.000 0.771 73 G HN 0.636 nan 8.290 nan 0.000 0.545 74 A N 0.614 123.370 122.820 -0.106 0.000 1.933 74 A HA 0.046 4.371 4.320 0.007 0.000 0.218 74 A C 2.398 179.928 177.584 -0.089 0.000 1.175 74 A CA 1.281 53.277 52.037 -0.068 0.000 0.628 74 A CB -0.324 18.662 19.000 -0.024 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.382 120.117 120.570 -0.117 0.000 2.163 75 I HA -0.253 3.922 4.170 0.007 0.000 0.240 75 I C 2.374 178.441 176.117 -0.083 0.000 1.081 75 I CA 1.151 62.411 61.300 -0.068 0.000 1.353 75 I CB -0.333 37.597 38.000 -0.117 0.000 1.054 75 I HN 0.287 nan 8.210 nan 0.000 0.407 76 L N 0.414 121.505 121.223 -0.219 0.000 2.042 76 L HA -0.238 4.107 4.340 0.007 0.000 0.210 76 L C 2.341 179.070 176.870 -0.235 0.000 1.076 76 L CA 1.553 56.277 54.840 -0.192 0.000 0.749 76 L CB -0.610 41.214 42.059 -0.391 0.000 0.893 76 L HN 0.191 nan 8.230 nan 0.000 0.432 77 K N -0.295 119.977 120.400 -0.212 0.000 2.442 77 K HA -0.090 4.234 4.320 0.007 0.000 0.198 77 K C 1.715 178.184 176.600 -0.220 0.000 1.042 77 K CA 0.486 56.666 56.287 -0.179 0.000 0.958 77 K CB 0.101 32.540 32.500 -0.102 0.000 0.766 77 K HN 0.107 nan 8.250 nan 0.000 0.474 78 K N 0.906 121.182 120.400 -0.206 0.000 2.486 78 K HA 0.004 4.328 4.320 0.007 0.000 0.194 78 K C -0.037 176.349 176.600 -0.358 0.000 1.033 78 K CA 0.379 56.555 56.287 -0.186 0.000 1.004 78 K CB 0.093 32.565 32.500 -0.046 0.000 0.798 78 K HN 0.080 nan 8.250 nan 0.000 0.495 79 K N 0.025 119.955 120.400 -0.783 0.000 3.278 79 K HA -0.258 4.066 4.320 0.007 0.000 0.270 79 K C 0.701 176.779 176.600 -0.869 0.000 0.955 79 K CA 0.271 55.512 56.287 -1.744 0.000 0.723 79 K CB -1.917 29.682 32.500 -1.501 0.000 1.382 79 K HN 0.495 nan 8.250 nan 0.000 0.461 80 G N -0.192 108.320 108.800 -0.481 0.000 2.268 80 G HA2 -0.315 3.649 3.960 0.007 0.000 0.240 80 G HA3 -0.315 3.649 3.960 0.007 0.000 0.240 80 G C 0.009 174.466 174.900 -0.738 0.000 1.010 80 G CA 0.248 45.091 45.100 -0.429 0.000 0.618 80 G HN 0.612 nan 8.290 nan 0.000 0.516 81 H N 1.616 120.453 119.070 -0.388 0.000 2.768 81 H HA 0.209 4.769 4.556 0.008 0.000 0.228 81 H C 1.153 176.400 175.328 -0.135 0.000 1.812 81 H CA 0.731 56.635 56.048 -0.240 0.000 1.273 81 H CB -0.693 28.970 29.762 -0.165 0.000 1.631 81 H HN 0.852 nan 8.280 nan 0.000 0.526 82 H N -0.648 118.440 119.070 0.029 0.000 2.486 82 H HA 0.118 4.677 4.556 0.006 0.000 0.284 82 H C 0.292 175.638 175.328 0.030 0.000 1.103 82 H CA -0.287 55.776 56.048 0.026 0.000 1.089 82 H CB 0.479 30.260 29.762 0.031 0.000 1.603 82 H HN 0.209 nan 8.280 nan 0.000 0.557 83 E N 2.170 122.497 120.200 0.212 0.000 2.058 83 E HA -0.165 4.190 4.350 0.007 0.000 0.194 83 E C 2.398 179.060 176.600 0.104 0.000 0.997 83 E CA 1.505 57.998 56.400 0.155 0.000 0.801 83 E CB -0.290 29.461 29.700 0.086 0.000 0.746 83 E HN 0.582 nan 8.360 nan 0.000 0.450 84 A N 0.912 123.783 122.820 0.085 0.000 1.930 84 A HA -0.171 4.153 4.320 0.007 0.000 0.217 84 A C 1.897 179.516 177.584 0.058 0.000 1.175 84 A CA 1.542 53.614 52.037 0.058 0.000 0.627 84 A CB -0.395 18.632 19.000 0.045 0.000 0.815 84 A HN 0.142 nan 8.150 nan 0.000 0.443 85 E N 0.170 120.413 120.200 0.072 0.000 2.152 85 E HA -0.018 4.336 4.350 0.007 0.000 0.192 85 E C 1.786 178.416 176.600 0.050 0.000 0.983 85 E CA 0.689 57.123 56.400 0.057 0.000 0.818 85 E CB -0.293 29.441 29.700 0.056 0.000 0.758 85 E HN 0.618 nan 8.360 nan 0.000 0.467 86 L N 0.315 121.564 121.223 0.044 0.000 2.313 86 L HA -0.028 4.316 4.340 0.007 0.000 0.214 86 L C 2.272 179.156 176.870 0.023 0.000 1.119 86 L CA 0.640 55.489 54.840 0.014 0.000 0.809 86 L CB -0.229 41.801 42.059 -0.048 0.000 0.933 86 L HN 0.084 nan 8.230 nan 0.000 0.449 87 K N 0.698 121.117 120.400 0.032 0.000 2.001 87 K HA -0.178 4.147 4.320 0.007 0.000 0.214 87 K C -0.482 176.133 176.600 0.024 0.000 1.050 87 K CA 1.899 58.200 56.287 0.024 0.000 0.934 87 K CB -0.713 31.802 32.500 0.025 0.000 0.718 87 K HN 0.197 nan 8.250 nan 0.000 0.443 88 P HA -0.155 nan 4.420 nan 0.000 0.219 88 P C 1.469 178.815 177.300 0.077 0.000 1.150 88 P CA 0.990 64.116 63.100 0.043 0.000 0.814 88 P CB 0.029 31.760 31.700 0.052 0.000 0.787 89 L N 0.398 121.679 121.223 0.097 0.000 2.027 89 L HA -0.036 4.308 4.340 0.007 0.000 0.206 89 L C 2.567 179.535 176.870 0.163 0.000 1.074 89 L CA 2.124 57.053 54.840 0.149 0.000 0.745 89 L CB -1.501 40.607 42.059 0.081 0.000 0.898 89 L HN -0.102 nan 8.230 nan 0.000 0.433 90 A N -1.303 121.563 122.820 0.077 0.000 1.933 90 A HA -0.217 4.108 4.320 0.007 0.000 0.218 90 A C 2.197 179.764 177.584 -0.029 0.000 1.175 90 A CA 1.589 53.684 52.037 0.097 0.000 0.628 90 A CB -0.557 18.485 19.000 0.070 0.000 0.814 90 A HN 0.610 nan 8.150 nan 0.000 0.444 91 Q N 0.189 119.957 119.800 -0.053 0.000 2.050 91 Q HA -0.166 4.179 4.340 0.007 0.000 0.202 91 Q C 2.641 178.515 176.000 -0.210 0.000 0.980 91 Q CA 2.100 57.812 55.803 -0.152 0.000 0.840 91 Q CB -0.535 28.146 28.738 -0.095 0.000 0.898 91 Q HN 0.846 nan 8.270 nan 0.000 0.424 92 S N -0.321 115.317 115.700 -0.104 0.000 2.368 92 S HA -0.170 4.304 4.470 0.007 0.000 0.224 92 S C 1.700 176.059 174.600 -0.402 0.000 1.029 92 S CA 1.335 59.370 58.200 -0.275 0.000 0.988 92 S CB -0.494 62.612 63.200 -0.156 0.000 0.838 92 S HN 0.397 nan 8.310 nan 0.000 0.462 93 H N 1.807 120.807 119.070 -0.117 0.000 2.428 93 H HA 0.388 4.948 4.556 0.007 0.000 0.296 93 H C 2.448 177.626 175.328 -0.251 0.000 1.062 93 H CA 1.153 57.212 56.048 0.018 0.000 1.350 93 H CB -0.572 29.331 29.762 0.237 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.091 122.376 122.820 -0.587 0.000 1.854 94 A HA -0.134 4.190 4.320 0.007 0.000 0.214 94 A C 2.426 179.329 177.584 -1.135 0.000 1.192 94 A CA 2.059 53.337 52.037 -1.265 0.000 0.611 94 A CB -0.775 17.195 19.000 -1.717 0.000 0.832 94 A HN 0.547 nan 8.150 nan 0.000 0.442 95 T N -3.282 110.755 114.554 -0.862 0.000 3.040 95 T HA 0.118 4.472 4.350 0.007 0.000 0.252 95 T C 1.674 176.179 174.700 -0.325 0.000 1.064 95 T CA 1.338 63.073 62.100 -0.609 0.000 1.110 95 T CB 0.121 68.746 68.868 -0.405 0.000 0.921 95 T HN 0.390 nan 8.240 nan 0.000 0.480 96 K N 0.073 120.235 120.400 -0.397 0.000 2.273 96 K HA 0.152 4.476 4.320 0.007 0.000 0.206 96 K C 2.102 178.523 176.600 -0.297 0.000 1.072 96 K CA 0.457 56.526 56.287 -0.364 0.000 0.953 96 K CB -0.044 32.166 32.500 -0.483 0.000 1.043 96 K HN 0.281 nan 8.250 nan 0.000 0.477 97 H N 1.613 120.545 119.070 -0.228 0.000 2.544 97 H HA 0.227 4.787 4.556 0.007 0.000 0.269 97 H C -0.251 174.971 175.328 -0.177 0.000 0.970 97 H CA 0.650 56.551 56.048 -0.245 0.000 1.219 97 H CB 0.164 29.686 29.762 -0.399 0.000 1.421 97 H HN 0.162 nan 8.280 nan 0.000 0.555 98 K N 0.807 121.164 120.400 -0.071 0.000 3.393 98 K HA -0.126 4.199 4.320 0.007 0.000 0.272 98 K C -0.846 175.741 176.600 -0.022 0.000 1.004 98 K CA 0.205 56.467 56.287 -0.042 0.000 0.764 98 K CB -1.349 31.147 32.500 -0.007 0.000 1.373 98 K HN 0.165 nan 8.250 nan 0.000 0.458 99 I N 1.403 122.000 120.570 0.044 0.000 2.307 99 I HA 0.227 4.402 4.170 0.007 0.000 0.289 99 I C -1.914 174.233 176.117 0.050 0.000 1.021 99 I CA -2.861 58.466 61.300 0.045 0.000 1.224 99 I CB 0.555 38.710 38.000 0.259 0.000 1.376 99 I HN -0.042 nan 8.210 nan 0.000 0.470 100 P HA 0.156 nan 4.420 nan 0.000 0.269 100 P C 1.382 178.563 177.300 -0.197 0.000 1.215 100 P CA -0.331 62.653 63.100 -0.194 0.000 0.780 100 P CB 1.037 32.498 31.700 -0.399 0.000 0.898 101 I N 1.367 121.774 120.570 -0.271 0.000 2.248 101 I HA -0.260 3.915 4.170 0.007 0.000 0.248 101 I C 2.026 178.002 176.117 -0.235 0.000 1.107 101 I CA 1.919 63.018 61.300 -0.335 0.000 1.373 101 I CB -1.188 36.589 38.000 -0.372 0.000 1.055 101 I HN 0.468 nan 8.210 nan 0.000 0.418 102 K N 0.831 121.094 120.400 -0.228 0.000 2.103 102 K HA -0.212 4.112 4.320 0.007 0.000 0.207 102 K C 2.036 178.264 176.600 -0.620 0.000 1.048 102 K CA 1.546 57.608 56.287 -0.375 0.000 0.930 102 K CB -0.379 31.948 32.500 -0.290 0.000 0.716 102 K HN 0.196 nan 8.250 nan 0.000 0.444 103 Y N 0.481 120.499 120.300 -0.470 0.000 2.373 103 Y HA -0.020 4.533 4.550 0.006 0.000 0.293 103 Y C 1.777 177.616 175.900 -0.102 0.000 1.129 103 Y CA 0.549 58.487 58.100 -0.269 0.000 1.226 103 Y CB -0.424 38.082 38.460 0.076 0.000 1.000 103 Y HN -0.007 nan 8.280 nan 0.000 0.549 104 L N -0.357 120.901 121.223 0.058 0.000 2.141 104 L HA -0.189 4.155 4.340 0.007 0.000 0.209 104 L C 2.424 179.322 176.870 0.048 0.000 1.094 104 L CA 1.581 56.478 54.840 0.095 0.000 0.763 104 L CB -0.504 41.589 42.059 0.057 0.000 0.908 104 L HN 0.203 nan 8.230 nan 0.000 0.437 105 E N 0.468 120.613 120.200 -0.091 0.000 2.077 105 E HA -0.226 4.129 4.350 0.007 0.000 0.193 105 E C 2.208 178.841 176.600 0.054 0.000 0.989 105 E CA 1.378 57.742 56.400 -0.060 0.000 0.800 105 E CB 0.008 29.617 29.700 -0.151 0.000 0.746 105 E HN 0.316 nan 8.360 nan 0.000 0.452 106 F N 0.946 120.863 119.950 -0.056 0.000 2.102 106 F HA -0.134 4.395 4.527 0.003 0.000 0.298 106 F C 2.393 178.186 175.800 -0.011 0.000 1.105 106 F CA 0.702 58.590 58.000 -0.186 0.000 1.239 106 F CB -0.851 37.842 39.000 -0.511 0.000 0.991 106 F HN 0.116 nan 8.300 nan 0.000 0.474 107 I N -0.793 119.914 120.570 0.229 0.000 2.394 107 I HA -0.277 3.898 4.170 0.007 0.000 0.251 107 I C 2.253 178.455 176.117 0.142 0.000 1.136 107 I CA 0.984 62.387 61.300 0.172 0.000 1.425 107 I CB -0.210 37.893 38.000 0.171 0.000 1.079 107 I HN 0.014 nan 8.210 nan 0.000 0.425 108 S N 0.572 116.357 115.700 0.142 0.000 2.368 108 S HA -0.230 4.244 4.470 0.007 0.000 0.225 108 S C 1.704 176.399 174.600 0.158 0.000 1.030 108 S CA 1.552 59.831 58.200 0.132 0.000 0.999 108 S CB -0.301 62.975 63.200 0.127 0.000 0.844 108 S HN 0.530 nan 8.310 nan 0.000 0.459 109 E N 1.273 121.580 120.200 0.178 0.000 2.110 109 E HA -0.097 4.257 4.350 0.007 0.000 0.193 109 E C 2.335 179.055 176.600 0.201 0.000 0.988 109 E CA 1.018 57.538 56.400 0.200 0.000 0.804 109 E CB -0.253 29.582 29.700 0.224 0.000 0.745 109 E HN 0.523 nan 8.360 nan 0.000 0.458 110 A N 1.026 123.947 122.820 0.167 0.000 1.898 110 A HA -0.158 4.166 4.320 0.007 0.000 0.216 110 A C 2.162 179.831 177.584 0.141 0.000 1.181 110 A CA 0.986 53.098 52.037 0.126 0.000 0.620 110 A CB -0.535 18.505 19.000 0.067 0.000 0.819 110 A HN 0.128 nan 8.150 nan 0.000 0.442 111 I N -0.244 120.406 120.570 0.134 0.000 2.127 111 I HA -0.293 3.881 4.170 0.007 0.000 0.241 111 I C 2.317 178.518 176.117 0.140 0.000 1.075 111 I CA 1.563 62.943 61.300 0.134 0.000 1.334 111 I CB -0.351 37.735 38.000 0.144 0.000 1.040 111 I HN 0.302 nan 8.210 nan 0.000 0.405 112 I N -0.294 120.395 120.570 0.198 0.000 2.208 112 I HA -0.356 3.818 4.170 0.007 0.000 0.245 112 I C 2.728 179.006 176.117 0.268 0.000 1.097 112 I CA 1.424 62.889 61.300 0.275 0.000 1.363 112 I CB -0.712 37.485 38.000 0.328 0.000 1.051 112 I HN 0.384 nan 8.210 nan 0.000 0.413 113 H N 0.931 120.099 119.070 0.164 0.000 2.321 113 H HA -0.132 4.427 4.556 0.005 0.000 0.300 113 H C 2.294 177.667 175.328 0.076 0.000 1.087 113 H CA 2.026 58.159 56.048 0.143 0.000 1.319 113 H CB 0.052 29.867 29.762 0.089 0.000 1.379 113 H HN 0.127 nan 8.280 nan 0.000 0.501 114 V N 1.378 121.396 119.914 0.173 0.000 2.427 114 V HA -0.234 3.891 4.120 0.007 0.000 0.248 114 V C 3.039 179.087 176.094 -0.076 0.000 1.051 114 V CA 1.329 63.655 62.300 0.042 0.000 1.048 114 V CB -0.569 31.276 31.823 0.037 0.000 0.666 114 V HN 0.305 nan 8.190 nan 0.000 0.456 115 L N -0.753 120.398 121.223 -0.121 0.000 2.083 115 L HA -0.231 4.114 4.340 0.007 0.000 0.209 115 L C 2.495 179.191 176.870 -0.290 0.000 1.083 115 L CA 2.017 56.666 54.840 -0.318 0.000 0.752 115 L CB -0.758 40.744 42.059 -0.928 0.000 0.899 115 L HN 0.458 nan 8.230 nan 0.000 0.433 116 H N -1.265 117.680 119.070 -0.208 0.000 2.353 116 H HA -0.185 4.375 4.556 0.006 0.000 0.300 116 H C 2.595 177.880 175.328 -0.072 0.000 1.090 116 H CA 1.214 57.315 56.048 0.088 0.000 1.327 116 H CB 0.399 30.277 29.762 0.194 0.000 1.383 116 H HN 0.214 nan 8.280 nan 0.000 0.508 117 S N -0.008 115.631 115.700 -0.103 0.000 2.368 117 S HA -0.106 4.368 4.470 0.007 0.000 0.224 117 S C 2.065 176.541 174.600 -0.207 0.000 1.029 117 S CA 1.066 59.155 58.200 -0.184 0.000 0.988 117 S CB -0.010 63.081 63.200 -0.181 0.000 0.838 117 S HN 0.441 nan 8.310 nan 0.000 0.462 118 R N -0.758 119.542 120.500 -0.332 0.000 2.161 118 R HA 0.125 4.469 4.340 0.007 0.000 0.213 118 R C 0.300 176.177 176.300 -0.705 0.000 1.055 118 R CA 0.797 56.530 56.100 -0.613 0.000 0.996 118 R CB -0.014 29.771 30.300 -0.858 0.000 0.901 118 R HN 0.485 nan 8.270 nan 0.000 0.456 119 H N -0.341 118.735 119.070 0.009 0.000 2.716 119 H HA 0.187 4.746 4.556 0.006 0.000 0.230 119 H C -1.977 173.445 175.328 0.156 0.000 1.401 119 H CA -1.823 54.255 56.048 0.050 0.000 1.168 119 H CB 0.882 30.647 29.762 0.005 0.000 1.935 119 H HN 0.061 nan 8.280 nan 0.000 0.538 120 P HA -0.120 nan 4.420 nan 0.000 0.216 120 P C 1.811 179.258 177.300 0.244 0.000 1.150 120 P CA 1.337 64.617 63.100 0.300 0.000 0.837 120 P CB -0.033 31.770 31.700 0.173 0.000 0.786 121 G N -0.225 108.685 108.800 0.183 0.000 2.509 121 G HA2 -0.156 3.808 3.960 0.007 0.000 0.218 121 G HA3 -0.156 3.808 3.960 0.007 0.000 0.218 121 G C 0.980 175.984 174.900 0.175 0.000 1.124 121 G CA 0.567 45.757 45.100 0.150 0.000 0.776 121 G HN 0.247 nan 8.290 nan 0.000 0.547 122 D N -1.089 119.455 120.400 0.240 0.000 2.501 122 D HA 0.171 4.815 4.640 0.007 0.000 0.224 122 D C -0.596 175.921 176.300 0.363 0.000 1.202 122 D CA -0.327 53.844 54.000 0.284 0.000 0.829 122 D CB 0.561 41.533 40.800 0.287 0.000 1.023 122 D HN 0.236 nan 8.370 nan 0.000 0.499 123 F N 1.003 121.001 119.950 0.080 0.000 2.538 123 F HA 0.310 4.844 4.527 0.010 0.000 0.390 123 F C 0.777 176.498 175.800 -0.132 0.000 1.448 123 F CA -0.695 57.300 58.000 -0.008 0.000 1.115 123 F CB 0.507 39.520 39.000 0.021 0.000 1.268 123 F HN -0.189 nan 8.300 nan 0.000 0.515 124 G N 0.402 109.143 108.800 -0.099 0.000 2.611 124 G HA2 0.342 4.306 3.960 0.007 0.000 0.273 124 G HA3 0.342 4.306 3.960 0.007 0.000 0.273 124 G C 1.143 175.857 174.900 -0.310 0.000 1.305 124 G CA 0.048 45.056 45.100 -0.153 0.000 1.010 124 G HN 0.444 nan 8.290 nan 0.000 0.509 125 A N -0.665 122.030 122.820 -0.208 0.000 1.940 125 A HA -0.084 4.240 4.320 0.007 0.000 0.219 125 A C 2.030 179.478 177.584 -0.226 0.000 1.176 125 A CA 2.279 54.184 52.037 -0.220 0.000 0.631 125 A CB -0.502 18.428 19.000 -0.117 0.000 0.814 125 A HN 0.546 nan 8.150 nan 0.000 0.446 126 D N 0.193 120.492 120.400 -0.168 0.000 2.097 126 D HA -0.084 4.560 4.640 0.007 0.000 0.195 126 D C 2.232 178.422 176.300 -0.184 0.000 0.989 126 D CA 1.697 55.612 54.000 -0.142 0.000 0.827 126 D CB -0.540 40.205 40.800 -0.093 0.000 0.966 126 D HN 0.435 nan 8.370 nan 0.000 0.456 127 A N 0.689 123.375 122.820 -0.223 0.000 1.930 127 A HA -0.220 4.104 4.320 0.007 0.000 0.217 127 A C 2.141 179.432 177.584 -0.489 0.000 1.175 127 A CA 1.739 53.640 52.037 -0.228 0.000 0.627 127 A CB -0.677 18.265 19.000 -0.097 0.000 0.815 127 A HN 0.263 nan 8.150 nan 0.000 0.443 128 Q N -0.495 118.783 119.800 -0.869 0.000 2.050 128 Q HA -0.128 4.217 4.340 0.007 0.000 0.202 128 Q C 2.050 177.848 176.000 -0.336 0.000 0.980 128 Q CA 1.768 57.028 55.803 -0.904 0.000 0.840 128 Q CB -0.551 27.686 28.738 -0.835 0.000 0.898 128 Q HN 0.559 nan 8.270 nan 0.000 0.424 129 G N 0.222 108.872 108.800 -0.251 0.000 2.418 129 G HA2 -0.251 3.714 3.960 0.007 0.000 0.217 129 G HA3 -0.251 3.714 3.960 0.007 0.000 0.217 129 G C 1.453 176.278 174.900 -0.125 0.000 1.158 129 G CA 0.894 45.906 45.100 -0.146 0.000 0.771 129 G HN 0.507 nan 8.290 nan 0.000 0.545 130 A N 0.217 122.955 122.820 -0.137 0.000 1.902 130 A HA 0.025 4.350 4.320 0.007 0.000 0.217 130 A C 2.314 179.838 177.584 -0.101 0.000 1.181 130 A CA 2.216 54.171 52.037 -0.137 0.000 0.623 130 A CB -0.357 18.573 19.000 -0.117 0.000 0.818 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 M N 0.495 120.095 119.600 -0.000 0.000 2.159 131 M HA -0.110 4.374 4.480 0.007 0.000 0.263 131 M C 1.663 178.003 176.300 0.067 0.000 1.063 131 M CA 2.088 57.454 55.300 0.110 0.000 1.110 131 M CB -0.866 31.949 32.600 0.359 0.000 1.374 131 M HN 0.510 nan 8.290 nan 0.000 0.411 132 N N 0.042 118.764 118.700 0.036 0.000 2.104 132 N HA -0.217 4.527 4.740 0.007 0.000 0.190 132 N C 1.725 177.233 175.510 -0.004 0.000 1.024 132 N CA 1.806 54.875 53.050 0.032 0.000 0.853 132 N CB -0.202 38.291 38.487 0.010 0.000 1.008 132 N HN 0.469 nan 8.380 nan 0.000 0.424 133 K N -0.460 119.905 120.400 -0.059 0.000 2.057 133 K HA -0.048 4.276 4.320 0.007 0.000 0.207 133 K C 1.850 178.390 176.600 -0.100 0.000 1.049 133 K CA 1.204 57.434 56.287 -0.096 0.000 0.931 133 K CB -0.244 32.160 32.500 -0.161 0.000 0.714 133 K HN 0.276 nan 8.250 nan 0.000 0.440 134 A N 0.976 123.717 122.820 -0.131 0.000 1.902 134 A HA -0.107 4.218 4.320 0.007 0.000 0.217 134 A C 2.030 179.665 177.584 0.085 0.000 1.181 134 A CA 1.197 53.192 52.037 -0.070 0.000 0.623 134 A CB -0.486 18.481 19.000 -0.054 0.000 0.818 134 A HN 0.291 nan 8.150 nan 0.000 0.443 135 L N -0.906 120.361 121.223 0.073 0.000 2.156 135 L HA -0.115 4.229 4.340 0.007 0.000 0.208 135 L C 2.495 179.463 176.870 0.164 0.000 1.095 135 L CA 1.009 55.926 54.840 0.129 0.000 0.770 135 L CB -0.534 41.582 42.059 0.096 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.267 120.519 120.200 0.087 0.000 2.077 136 E HA -0.265 4.089 4.350 0.007 0.000 0.193 136 E C 2.126 178.763 176.600 0.062 0.000 0.989 136 E CA 1.199 57.632 56.400 0.054 0.000 0.800 136 E CB -0.152 29.558 29.700 0.017 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.787 122.066 121.223 0.092 0.000 2.046 137 L HA -0.174 4.171 4.340 0.007 0.000 0.208 137 L C 2.142 179.113 176.870 0.169 0.000 1.077 137 L CA 1.528 56.448 54.840 0.134 0.000 0.747 137 L CB -0.627 41.546 42.059 0.190 0.000 0.896 137 L HN 0.085 nan 8.230 nan 0.000 0.432 138 F N 0.564 120.541 119.950 0.045 0.000 2.065 138 F HA -0.264 4.266 4.527 0.005 0.000 0.298 138 F C 2.556 178.305 175.800 -0.086 0.000 1.112 138 F CA 2.002 59.959 58.000 -0.071 0.000 1.212 138 F CB -0.383 38.561 39.000 -0.093 0.000 0.975 138 F HN 0.024 nan 8.300 nan 0.000 0.476 139 R N 0.368 120.750 120.500 -0.197 0.000 2.081 139 R HA -0.179 4.165 4.340 0.007 0.000 0.235 139 R C 2.421 178.558 176.300 -0.272 0.000 1.131 139 R CA 1.635 57.541 56.100 -0.323 0.000 0.960 139 R CB -0.573 29.661 30.300 -0.111 0.000 0.856 139 R HN 0.349 nan 8.270 nan 0.000 0.436 140 K N 0.958 121.274 120.400 -0.139 0.000 2.032 140 K HA -0.198 4.126 4.320 0.007 0.000 0.209 140 K C 1.221 177.753 176.600 -0.112 0.000 1.048 140 K CA 2.118 58.347 56.287 -0.097 0.000 0.927 140 K CB -0.006 32.475 32.500 -0.032 0.000 0.712 140 K HN 0.026 nan 8.250 nan 0.000 0.441 141 D N 0.567 120.902 120.400 -0.109 0.000 2.149 141 D HA -0.074 4.570 4.640 0.007 0.000 0.201 141 D C 1.977 178.180 176.300 -0.161 0.000 0.972 141 D CA 0.907 54.861 54.000 -0.077 0.000 0.835 141 D CB -0.077 40.756 40.800 0.054 0.000 0.966 141 D HN 0.303 nan 8.370 nan 0.000 0.476 142 I N 1.185 121.549 120.570 -0.343 0.000 2.226 142 I HA -0.253 3.921 4.170 0.007 0.000 0.245 142 I C 2.431 178.418 176.117 -0.216 0.000 1.100 142 I CA 1.010 62.112 61.300 -0.329 0.000 1.374 142 I CB -0.221 37.412 38.000 -0.612 0.000 1.057 142 I HN -0.074 nan 8.210 nan 0.000 0.413 143 A N 0.762 123.412 122.820 -0.282 0.000 1.940 143 A HA -0.182 4.142 4.320 0.007 0.000 0.219 143 A C 2.530 180.087 177.584 -0.046 0.000 1.176 143 A CA 1.887 53.796 52.037 -0.213 0.000 0.631 143 A CB -0.767 18.115 19.000 -0.197 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.397 122.399 122.820 -0.039 0.000 1.930 144 A HA -0.118 4.207 4.320 0.007 0.000 0.217 144 A C 2.090 179.699 177.584 0.042 0.000 1.175 144 A CA 1.671 53.711 52.037 0.004 0.000 0.627 144 A CB -0.287 18.710 19.000 -0.005 0.000 0.815 144 A HN 0.367 nan 8.150 nan 0.000 0.443 145 K N -1.015 119.416 120.400 0.052 0.000 2.057 145 K HA -0.105 4.220 4.320 0.007 0.000 0.206 145 K C 1.792 178.475 176.600 0.138 0.000 1.050 145 K CA 1.242 57.574 56.287 0.076 0.000 0.935 145 K CB -0.683 31.851 32.500 0.057 0.000 0.715 145 K HN 0.577 nan 8.250 nan 0.000 0.439 146 Y N 1.902 122.183 120.300 -0.030 0.000 2.128 146 Y HA -0.215 4.340 4.550 0.010 0.000 0.284 146 Y C 2.577 178.521 175.900 0.073 0.000 1.154 146 Y CA 1.387 59.500 58.100 0.021 0.000 1.149 146 Y CB -0.433 38.032 38.460 0.008 0.000 0.976 146 Y HN 0.091 nan 8.280 nan 0.000 0.505 147 K N 0.511 121.025 120.400 0.191 0.000 2.026 147 K HA -0.260 4.065 4.320 0.007 0.000 0.208 147 K C 2.185 178.836 176.600 0.085 0.000 1.048 147 K CA 1.737 58.091 56.287 0.111 0.000 0.929 147 K CB -0.248 32.290 32.500 0.063 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.439 148 E N 0.661 120.905 120.200 0.074 0.000 2.070 148 E HA -0.222 4.133 4.350 0.007 0.000 0.197 148 E C 1.810 178.449 176.600 0.064 0.000 1.004 148 E CA 1.423 57.855 56.400 0.052 0.000 0.805 148 E CB -0.096 29.628 29.700 0.041 0.000 0.744 148 E HN 0.383 nan 8.360 nan 0.000 0.451 149 L N -0.572 120.713 121.223 0.104 0.000 2.552 149 L HA 0.115 4.459 4.340 0.007 0.000 0.227 149 L C 1.442 178.427 176.870 0.192 0.000 1.146 149 L CA 0.473 55.412 54.840 0.164 0.000 0.858 149 L CB 0.074 42.226 42.059 0.156 0.000 0.969 149 L HN 0.505 nan 8.230 nan 0.000 0.451 150 G N -1.245 107.618 108.800 0.106 0.000 2.136 150 G HA2 -0.296 3.668 3.960 0.007 0.000 0.242 150 G HA3 -0.296 3.668 3.960 0.007 0.000 0.242 150 G C -0.147 174.626 174.900 -0.210 0.000 0.989 150 G CA -0.173 44.892 45.100 -0.059 0.000 0.682 150 G HN 0.253 nan 8.290 nan 0.000 0.522 151 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 151 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 151 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 151 Y CB 0.000 38.348 38.460 -0.187 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758