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 1i3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHFTEEDKAT ITSLWGKVNV EDAGGETLGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVLTS LGDAIKHLDD LKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VTVLAIHFGK EFTPEVQASW QKMVTAVASA LSSRYH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.869 174.900 -0.051 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 2 H N -1.049 117.845 119.070 -0.294 0.000 3.129 2 H HA 0.631 5.187 4.556 -0.000 0.000 0.342 2 H C -1.870 173.269 175.328 -0.315 0.000 1.092 2 H CA -0.911 55.006 56.048 -0.219 0.000 1.310 2 H CB 0.973 30.673 29.762 -0.104 0.000 1.932 2 H HN 0.404 nan 8.280 nan 0.000 0.507 3 F N 2.908 122.447 119.950 -0.685 0.000 2.399 3 F HA 0.370 4.897 4.527 -0.000 0.000 0.334 3 F C 1.142 176.435 175.800 -0.844 0.000 1.097 3 F CA -0.096 57.562 58.000 -0.569 0.000 1.076 3 F CB 1.638 40.434 39.000 -0.340 0.000 1.162 3 F HN 0.613 nan 8.300 nan 0.000 0.495 4 T N -1.240 113.141 114.554 -0.289 0.000 2.849 4 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 4 T C 1.026 175.684 174.700 -0.070 0.000 1.004 4 T CA -0.776 61.235 62.100 -0.148 0.000 1.021 4 T CB 1.093 69.937 68.868 -0.041 0.000 1.013 4 T HN 0.534 nan 8.240 nan 0.000 0.527 5 E N 0.726 120.916 120.200 -0.015 0.000 2.153 5 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 5 E C 1.950 178.533 176.600 -0.029 0.000 0.988 5 E CA 1.291 57.680 56.400 -0.018 0.000 0.811 5 E CB -0.170 29.533 29.700 0.005 0.000 0.746 5 E HN 0.769 nan 8.360 nan 0.000 0.466 6 E N 0.681 120.868 120.200 -0.022 0.000 2.106 6 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 6 E C 1.732 178.308 176.600 -0.039 0.000 0.984 6 E CA 0.938 57.324 56.400 -0.023 0.000 0.806 6 E CB -0.072 29.619 29.700 -0.016 0.000 0.750 6 E HN 0.185 nan 8.360 nan 0.000 0.458 7 D N 0.665 121.039 120.400 -0.043 0.000 2.104 7 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 7 D C 1.679 177.905 176.300 -0.124 0.000 0.994 7 D CA 1.145 55.115 54.000 -0.050 0.000 0.830 7 D CB -0.097 40.733 40.800 0.051 0.000 0.959 7 D HN 0.152 nan 8.370 nan 0.000 0.452 8 K N 0.703 121.032 120.400 -0.119 0.000 2.057 8 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 8 K C 2.212 178.732 176.600 -0.133 0.000 1.049 8 K CA 1.069 57.246 56.287 -0.183 0.000 0.931 8 K CB -0.099 32.313 32.500 -0.145 0.000 0.714 8 K HN 0.013 nan 8.250 nan 0.000 0.440 9 A N 1.120 123.895 122.820 -0.075 0.000 1.883 9 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 9 A C 2.284 179.860 177.584 -0.013 0.000 1.186 9 A CA 2.175 54.190 52.037 -0.037 0.000 0.624 9 A CB -1.075 17.914 19.000 -0.019 0.000 0.822 9 A HN 0.257 nan 8.150 nan 0.000 0.444 10 T N 0.281 114.823 114.554 -0.020 0.000 2.708 10 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 10 T C 1.820 176.576 174.700 0.095 0.000 1.037 10 T CA 1.611 63.734 62.100 0.037 0.000 1.146 10 T CB -0.417 68.463 68.868 0.020 0.000 0.865 10 T HN 0.421 nan 8.240 nan 0.000 0.435 11 I N 0.848 121.346 120.570 -0.120 0.000 2.179 11 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 11 I C 2.732 178.905 176.117 0.093 0.000 1.088 11 I CA 1.165 62.310 61.300 -0.258 0.000 1.357 11 I CB -0.588 36.985 38.000 -0.710 0.000 1.051 11 I HN 0.241 nan 8.210 nan 0.000 0.409 12 T N -0.497 114.064 114.554 0.012 0.000 2.821 12 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 12 T C 2.108 176.927 174.700 0.197 0.000 1.046 12 T CA 1.794 63.956 62.100 0.104 0.000 1.139 12 T CB -0.151 68.724 68.868 0.012 0.000 0.871 12 T HN 0.326 nan 8.240 nan 0.000 0.454 13 S N 0.680 116.467 115.700 0.145 0.000 2.345 13 S HA -0.027 4.443 4.470 -0.000 0.000 0.220 13 S C 1.989 176.672 174.600 0.139 0.000 1.031 13 S CA 0.772 59.041 58.200 0.116 0.000 0.996 13 S CB -0.428 62.814 63.200 0.069 0.000 0.882 13 S HN 0.299 nan 8.310 nan 0.000 0.445 14 L N 1.154 122.490 121.223 0.188 0.000 2.141 14 L HA 0.106 4.446 4.340 -0.000 0.000 0.209 14 L C 2.070 179.047 176.870 0.177 0.000 1.094 14 L CA 1.599 56.460 54.840 0.034 0.000 0.763 14 L CB -0.640 41.417 42.059 -0.004 0.000 0.908 14 L HN 0.617 nan 8.230 nan 0.000 0.437 15 W N -0.023 121.430 121.300 0.255 0.000 2.425 15 W HA -0.081 4.578 4.660 -0.001 0.000 0.277 15 W C 1.801 178.418 176.519 0.163 0.000 1.231 15 W CA 0.873 58.366 57.345 0.247 0.000 1.248 15 W CB -0.134 29.507 29.460 0.301 0.000 1.117 15 W HN 0.361 nan 8.180 nan 0.000 0.568 16 G N 0.760 109.675 108.800 0.193 0.000 2.535 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 16 G C 1.353 176.259 174.900 0.011 0.000 1.122 16 G CA 0.515 45.656 45.100 0.067 0.000 0.769 16 G HN 0.251 nan 8.290 nan 0.000 0.549 17 K N -0.269 120.173 120.400 0.069 0.000 2.373 17 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 17 K C -0.083 176.595 176.600 0.129 0.000 1.025 17 K CA -0.324 56.054 56.287 0.152 0.000 1.115 17 K CB 1.376 34.084 32.500 0.347 0.000 0.858 17 K HN 0.093 nan 8.250 nan 0.000 0.525 18 V N 2.472 122.311 119.914 -0.125 0.000 2.607 18 V HA 0.038 4.158 4.120 -0.000 0.000 0.289 18 V C 0.252 176.107 176.094 -0.398 0.000 1.053 18 V CA -0.838 61.264 62.300 -0.329 0.000 0.996 18 V CB 1.209 32.578 31.823 -0.757 0.000 0.995 18 V HN 0.267 nan 8.190 nan 0.000 0.476 19 N N 4.171 122.645 118.700 -0.376 0.000 2.602 19 N HA 0.104 4.843 4.740 -0.000 0.000 0.238 19 N C 0.779 176.128 175.510 -0.269 0.000 1.084 19 N CA -0.038 52.841 53.050 -0.284 0.000 0.952 19 N CB 1.397 39.719 38.487 -0.275 0.000 1.244 19 N HN 0.421 nan 8.380 nan 0.000 0.512 20 V N 3.289 123.050 119.914 -0.255 0.000 2.255 20 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 20 V C 2.270 178.314 176.094 -0.083 0.000 1.051 20 V CA 1.817 64.024 62.300 -0.154 0.000 1.018 20 V CB -0.690 31.105 31.823 -0.047 0.000 0.641 20 V HN 0.642 nan 8.190 nan 0.000 0.445 21 E N 0.233 120.389 120.200 -0.074 0.000 2.021 21 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 21 E C 1.998 178.559 176.600 -0.066 0.000 1.015 21 E CA 1.988 58.357 56.400 -0.052 0.000 0.824 21 E CB -0.146 29.522 29.700 -0.054 0.000 0.762 21 E HN 0.621 nan 8.360 nan 0.000 0.454 22 D N -0.288 120.051 120.400 -0.100 0.000 2.097 22 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 22 D C 1.847 178.079 176.300 -0.114 0.000 0.984 22 D CA 1.271 55.207 54.000 -0.107 0.000 0.826 22 D CB -0.404 40.312 40.800 -0.140 0.000 0.973 22 D HN 0.291 nan 8.370 nan 0.000 0.460 23 A N 1.003 123.733 122.820 -0.149 0.000 1.940 23 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 23 A C 2.367 179.923 177.584 -0.046 0.000 1.176 23 A CA 2.167 54.124 52.037 -0.134 0.000 0.631 23 A CB -1.070 17.820 19.000 -0.184 0.000 0.814 23 A HN 0.311 nan 8.150 nan 0.000 0.446 24 G N -0.688 108.102 108.800 -0.017 0.000 2.402 24 G HA2 0.052 4.012 3.960 -0.000 0.000 0.216 24 G HA3 0.052 4.012 3.960 -0.000 0.000 0.216 24 G C 1.511 176.422 174.900 0.018 0.000 1.162 24 G CA 1.182 46.302 45.100 0.034 0.000 0.777 24 G HN 0.700 nan 8.290 nan 0.000 0.539 25 G N 0.227 109.026 108.800 -0.003 0.000 2.422 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 25 G C 1.519 176.410 174.900 -0.016 0.000 1.140 25 G CA 1.102 46.200 45.100 -0.002 0.000 0.775 25 G HN 0.537 nan 8.290 nan 0.000 0.545 26 E N -0.117 120.063 120.200 -0.034 0.000 2.106 26 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 26 E C 2.448 179.033 176.600 -0.025 0.000 0.984 26 E CA 1.377 57.752 56.400 -0.041 0.000 0.806 26 E CB -0.016 29.643 29.700 -0.067 0.000 0.750 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 T N 1.324 115.874 114.554 -0.006 0.000 2.770 27 T HA -0.133 4.216 4.350 -0.000 0.000 0.263 27 T C 1.753 176.467 174.700 0.025 0.000 1.039 27 T CA 1.072 63.185 62.100 0.021 0.000 1.142 27 T CB -0.261 68.641 68.868 0.056 0.000 0.868 27 T HN 0.123 nan 8.240 nan 0.000 0.435 28 L N 1.512 122.747 121.223 0.021 0.000 2.046 28 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 28 L C 2.516 179.360 176.870 -0.044 0.000 1.077 28 L CA 1.987 56.822 54.840 -0.008 0.000 0.747 28 L CB -1.194 40.860 42.059 -0.009 0.000 0.896 28 L HN 0.286 nan 8.230 nan 0.000 0.432 29 G N -0.810 107.970 108.800 -0.033 0.000 2.440 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 29 G C 1.788 176.660 174.900 -0.046 0.000 1.154 29 G CA 0.798 45.873 45.100 -0.041 0.000 0.767 29 G HN 0.390 nan 8.290 nan 0.000 0.552 30 R N -0.679 119.798 120.500 -0.038 0.000 2.115 30 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 30 R C 2.478 178.747 176.300 -0.052 0.000 1.111 30 R CA 0.894 56.964 56.100 -0.050 0.000 0.976 30 R CB -0.399 29.879 30.300 -0.036 0.000 0.870 30 R HN 0.383 nan 8.270 nan 0.000 0.445 31 L N 1.086 122.309 121.223 0.000 0.000 2.017 31 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 31 L C 1.883 178.737 176.870 -0.026 0.000 1.073 31 L CA 1.718 56.590 54.840 0.054 0.000 0.745 31 L CB -0.320 41.785 42.059 0.077 0.000 0.894 31 L HN 0.122 nan 8.230 nan 0.000 0.432 32 L N -1.677 119.515 121.223 -0.050 0.000 2.131 32 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 32 L C 2.325 179.134 176.870 -0.103 0.000 1.092 32 L CA 0.828 55.628 54.840 -0.067 0.000 0.759 32 L CB -0.583 41.437 42.059 -0.064 0.000 0.903 32 L HN 0.161 nan 8.230 nan 0.000 0.435 33 V N -1.231 118.616 119.914 -0.112 0.000 2.346 33 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 33 V C 2.239 178.207 176.094 -0.210 0.000 1.037 33 V CA 1.157 63.380 62.300 -0.127 0.000 1.029 33 V CB 0.200 31.962 31.823 -0.102 0.000 0.663 33 V HN 0.153 nan 8.190 nan 0.000 0.454 34 V N -1.542 118.194 119.914 -0.298 0.000 2.591 34 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 34 V C 0.683 176.278 176.094 -0.832 0.000 1.053 34 V CA 1.203 63.175 62.300 -0.547 0.000 1.068 34 V CB -0.485 30.935 31.823 -0.672 0.000 0.689 34 V HN 0.601 nan 8.190 nan 0.000 0.462 35 Y N -0.831 119.207 120.300 -0.437 0.000 2.658 35 Y HA 0.390 4.939 4.550 -0.001 0.000 0.362 35 Y C -1.816 173.449 175.900 -1.059 0.000 1.017 35 Y CA -3.007 54.468 58.100 -1.042 0.000 1.134 35 Y CB 0.442 38.324 38.460 -0.964 0.000 1.144 35 Y HN 0.173 nan 8.280 nan 0.000 0.655 36 P HA -0.236 nan 4.420 nan 0.000 0.217 36 P C 1.253 178.523 177.300 -0.050 0.000 1.148 36 P CA 2.094 65.091 63.100 -0.171 0.000 0.834 36 P CB -0.064 31.620 31.700 -0.028 0.000 0.783 37 W N -0.210 121.160 121.300 0.117 0.000 2.421 37 W HA -0.110 4.550 4.660 -0.000 0.000 0.270 37 W C 1.579 178.171 176.519 0.123 0.000 1.233 37 W CA 1.535 58.930 57.345 0.084 0.000 1.226 37 W CB -2.632 26.871 29.460 0.071 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.635 112.906 114.554 -0.023 0.000 3.051 38 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 38 T C 1.496 176.399 174.700 0.340 0.000 1.127 38 T CA 1.443 63.710 62.100 0.278 0.000 1.107 38 T CB -0.525 68.436 68.868 0.154 0.000 0.898 38 T HN 0.468 nan 8.240 nan 0.000 0.517 39 Q N 0.640 120.547 119.800 0.179 0.000 2.226 39 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 39 Q C 2.403 178.475 176.000 0.121 0.000 0.975 39 Q CA 1.029 56.938 55.803 0.176 0.000 0.866 39 Q CB -0.258 28.529 28.738 0.082 0.000 0.915 39 Q HN 0.570 nan 8.270 nan 0.000 0.440 40 R N 0.080 120.593 120.500 0.022 0.000 2.193 40 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 40 R C 1.083 177.199 176.300 -0.307 0.000 1.110 40 R CA 1.047 57.058 56.100 -0.149 0.000 0.988 40 R CB -0.005 30.151 30.300 -0.240 0.000 0.871 40 R HN 0.145 nan 8.270 nan 0.000 0.458 41 F N -0.990 118.839 119.950 -0.201 0.000 2.710 41 F HA 0.117 4.644 4.527 -0.001 0.000 0.298 41 F C 0.214 175.503 175.800 -0.850 0.000 1.137 41 F CA 0.481 58.157 58.000 -0.540 0.000 1.444 41 F CB 0.401 38.918 39.000 -0.805 0.000 1.111 41 F HN -0.075 nan 8.300 nan 0.000 0.580 42 F N -0.787 119.070 119.950 -0.154 0.000 2.831 42 F HA 0.253 4.779 4.527 -0.001 0.000 0.355 42 F C 1.028 176.698 175.800 -0.215 0.000 1.341 42 F CA -0.856 56.847 58.000 -0.494 0.000 1.201 42 F CB -0.362 38.115 39.000 -0.872 0.000 1.058 42 F HN -0.196 nan 8.300 nan 0.000 0.514 43 D N 0.054 120.458 120.400 0.007 0.000 2.178 43 D HA -0.146 4.493 4.640 -0.000 0.000 0.202 43 D C 2.294 178.676 176.300 0.136 0.000 0.974 43 D CA 1.638 55.675 54.000 0.061 0.000 0.841 43 D CB 0.032 40.837 40.800 0.008 0.000 0.953 43 D HN 0.335 nan 8.370 nan 0.000 0.478 44 S N -0.384 115.429 115.700 0.188 0.000 2.555 44 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 44 S C 1.551 176.387 174.600 0.394 0.000 0.978 44 S CA 0.113 58.464 58.200 0.252 0.000 0.934 44 S CB -0.434 62.906 63.200 0.232 0.000 0.766 44 S HN 0.018 nan 8.310 nan 0.000 0.533 45 F N 2.649 122.650 119.950 0.085 0.000 2.710 45 F HA 0.434 4.962 4.527 0.003 0.000 0.298 45 F C 1.828 177.651 175.800 0.040 0.000 1.137 45 F CA -0.273 57.764 58.000 0.061 0.000 1.444 45 F CB -0.632 38.406 39.000 0.064 0.000 1.111 45 F HN 0.529 nan 8.300 nan 0.000 0.580 46 G N 0.250 109.183 108.800 0.222 0.000 2.352 46 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.324 46 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.324 46 G C -0.882 174.079 174.900 0.102 0.000 1.249 46 G CA -0.749 44.424 45.100 0.122 0.000 1.053 46 G HN 0.246 nan 8.290 nan 0.000 0.492 47 N N 0.556 119.297 118.700 0.070 0.000 2.420 47 N HA 0.461 5.201 4.740 -0.000 0.000 0.262 47 N C 0.673 176.215 175.510 0.054 0.000 1.144 47 N CA -0.124 52.958 53.050 0.053 0.000 0.952 47 N CB 0.211 38.719 38.487 0.035 0.000 1.081 47 N HN 0.581 nan 8.380 nan 0.000 0.480 48 L N 2.480 123.734 121.223 0.053 0.000 3.141 48 L HA 0.193 4.533 4.340 -0.000 0.000 0.267 48 L C 1.131 178.017 176.870 0.026 0.000 1.281 48 L CA -0.231 54.635 54.840 0.043 0.000 1.037 48 L CB 0.013 42.105 42.059 0.054 0.000 1.407 48 L HN 0.588 nan 8.230 nan 0.000 0.566 49 S N -1.797 113.917 115.700 0.022 0.000 2.631 49 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 49 S C 0.636 175.240 174.600 0.006 0.000 0.958 49 S CA -0.007 58.202 58.200 0.015 0.000 0.920 49 S CB -0.093 63.116 63.200 0.016 0.000 0.776 49 S HN 0.425 nan 8.310 nan 0.000 0.517 50 S N -1.184 114.517 115.700 0.002 0.000 2.596 50 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 50 S C 0.712 175.305 174.600 -0.012 0.000 1.155 50 S CA -0.431 57.766 58.200 -0.006 0.000 0.827 50 S CB 0.986 64.184 63.200 -0.004 0.000 1.130 50 S HN 0.335 nan 8.310 nan 0.000 0.467 51 A N 1.775 124.582 122.820 -0.021 0.000 1.933 51 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 51 A C 2.223 179.795 177.584 -0.020 0.000 1.175 51 A CA 2.170 54.190 52.037 -0.027 0.000 0.628 51 A CB -1.580 17.400 19.000 -0.034 0.000 0.814 51 A HN 1.461 nan 8.150 nan 0.000 0.444 52 S N 0.461 116.152 115.700 -0.016 0.000 2.383 52 S HA 0.033 4.502 4.470 -0.000 0.000 0.227 52 S C 2.110 176.705 174.600 -0.008 0.000 1.026 52 S CA 1.153 59.345 58.200 -0.013 0.000 0.981 52 S CB -0.674 62.519 63.200 -0.011 0.000 0.818 52 S HN 0.831 nan 8.310 nan 0.000 0.472 53 A N 1.889 124.708 122.820 -0.003 0.000 1.930 53 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 53 A C 2.187 179.777 177.584 0.010 0.000 1.175 53 A CA 1.193 53.233 52.037 0.005 0.000 0.627 53 A CB -0.742 18.265 19.000 0.011 0.000 0.815 53 A HN 0.526 nan 8.150 nan 0.000 0.443 54 I N -0.702 119.871 120.570 0.005 0.000 2.163 54 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 54 I C 2.354 178.471 176.117 -0.001 0.000 1.081 54 I CA 1.177 62.481 61.300 0.006 0.000 1.353 54 I CB -0.289 37.705 38.000 -0.011 0.000 1.054 54 I HN 0.237 nan 8.210 nan 0.000 0.407 55 M N 0.164 119.756 119.600 -0.012 0.000 2.374 55 M HA -0.015 4.464 4.480 -0.000 0.000 0.264 55 M C 2.061 178.352 176.300 -0.015 0.000 1.067 55 M CA 1.102 56.391 55.300 -0.018 0.000 1.103 55 M CB -1.573 31.011 32.600 -0.025 0.000 1.402 55 M HN 0.271 nan 8.290 nan 0.000 0.444 56 G N -0.041 108.752 108.800 -0.010 0.000 3.042 56 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 56 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 56 G C 0.601 175.496 174.900 -0.008 0.000 1.166 56 G CA -0.241 44.852 45.100 -0.011 0.000 0.767 56 G HN 0.386 nan 8.290 nan 0.000 0.546 57 N N 1.409 120.108 118.700 -0.000 0.000 2.411 57 N HA 0.126 4.865 4.740 -0.000 0.000 0.259 57 N C -1.090 174.410 175.510 -0.017 0.000 1.103 57 N CA -1.562 51.490 53.050 0.002 0.000 0.954 57 N CB 2.281 40.790 38.487 0.037 0.000 1.085 57 N HN -0.039 nan 8.380 nan 0.000 0.485 58 P HA -0.137 nan 4.420 nan 0.000 0.218 58 P C 0.603 177.846 177.300 -0.096 0.000 1.148 58 P CA 1.310 64.376 63.100 -0.055 0.000 0.822 58 P CB 0.536 32.203 31.700 -0.054 0.000 0.784 59 K N -0.363 119.936 120.400 -0.170 0.000 2.103 59 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 59 K C 2.179 178.620 176.600 -0.264 0.000 1.052 59 K CA 0.780 56.830 56.287 -0.395 0.000 0.945 59 K CB -0.495 31.513 32.500 -0.821 0.000 0.722 59 K HN -0.015 nan 8.250 nan 0.000 0.443 60 V N 2.090 122.001 119.914 -0.005 0.000 2.343 60 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 60 V C 2.368 178.517 176.094 0.090 0.000 1.051 60 V CA 1.713 64.107 62.300 0.157 0.000 1.036 60 V CB -0.365 31.516 31.823 0.097 0.000 0.654 60 V HN 0.324 nan 8.190 nan 0.000 0.451 61 K N 0.216 120.630 120.400 0.024 0.000 2.025 61 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 61 K C 2.203 178.817 176.600 0.023 0.000 1.049 61 K CA 1.519 57.813 56.287 0.012 0.000 0.933 61 K CB -0.325 32.167 32.500 -0.013 0.000 0.714 61 K HN 0.410 nan 8.250 nan 0.000 0.438 62 A N 0.195 123.020 122.820 0.008 0.000 1.933 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 62 A C 1.914 179.544 177.584 0.077 0.000 1.175 62 A CA 1.835 53.882 52.037 0.016 0.000 0.628 62 A CB -0.792 18.194 19.000 -0.024 0.000 0.814 62 A HN 0.546 nan 8.150 nan 0.000 0.444 63 H N -0.552 118.540 119.070 0.037 0.000 2.395 63 H HA 0.061 4.616 4.556 -0.001 0.000 0.299 63 H C 2.183 177.593 175.328 0.135 0.000 1.070 63 H CA 1.526 57.663 56.048 0.148 0.000 1.356 63 H CB -0.453 29.522 29.762 0.354 0.000 1.401 63 H HN 0.349 nan 8.280 nan 0.000 0.524 64 G N 0.483 109.356 108.800 0.121 0.000 2.442 64 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 64 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 64 G C 1.687 176.602 174.900 0.024 0.000 1.141 64 G CA 0.905 46.038 45.100 0.055 0.000 0.763 64 G HN 0.446 nan 8.290 nan 0.000 0.554 65 K N 0.577 120.988 120.400 0.017 0.000 2.057 65 K HA -0.080 4.239 4.320 -0.000 0.000 0.207 65 K C 2.441 179.054 176.600 0.022 0.000 1.049 65 K CA 1.328 57.628 56.287 0.021 0.000 0.931 65 K CB -0.162 32.345 32.500 0.013 0.000 0.714 65 K HN 0.243 nan 8.250 nan 0.000 0.440 66 K N 0.181 120.561 120.400 -0.033 0.000 2.026 66 K HA -0.102 4.217 4.320 -0.000 0.000 0.208 66 K C 2.057 178.649 176.600 -0.013 0.000 1.048 66 K CA 1.450 57.713 56.287 -0.040 0.000 0.929 66 K CB -0.100 32.329 32.500 -0.118 0.000 0.713 66 K HN -0.026 nan 8.250 nan 0.000 0.439 67 V N 1.469 121.348 119.914 -0.058 0.000 2.255 67 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 67 V C 2.153 178.322 176.094 0.126 0.000 1.051 67 V CA 1.605 63.930 62.300 0.041 0.000 1.018 67 V CB -0.335 31.521 31.823 0.055 0.000 0.641 67 V HN 0.198 nan 8.190 nan 0.000 0.445 68 L N -0.407 120.913 121.223 0.162 0.000 2.217 68 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 68 L C 2.516 179.595 176.870 0.348 0.000 1.107 68 L CA 1.906 56.926 54.840 0.300 0.000 0.783 68 L CB -0.999 41.269 42.059 0.349 0.000 0.919 68 L HN 0.332 nan 8.230 nan 0.000 0.442 69 T N -1.531 113.159 114.554 0.226 0.000 2.708 69 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 69 T C 2.107 176.897 174.700 0.150 0.000 1.037 69 T CA 1.708 63.929 62.100 0.202 0.000 1.146 69 T CB -0.170 68.770 68.868 0.120 0.000 0.865 69 T HN 0.275 nan 8.240 nan 0.000 0.435 70 S N 1.265 117.032 115.700 0.112 0.000 2.382 70 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 70 S C 1.936 176.567 174.600 0.051 0.000 1.027 70 S CA 0.673 58.917 58.200 0.073 0.000 0.991 70 S CB -0.459 62.822 63.200 0.134 0.000 0.823 70 S HN 0.298 nan 8.310 nan 0.000 0.469 71 L N 2.035 123.323 121.223 0.108 0.000 2.083 71 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 71 L C 2.176 178.883 176.870 -0.271 0.000 1.083 71 L CA 1.906 56.756 54.840 0.016 0.000 0.752 71 L CB -1.156 40.892 42.059 -0.018 0.000 0.899 71 L HN 0.292 nan 8.230 nan 0.000 0.433 72 G N -1.215 107.471 108.800 -0.191 0.000 2.408 72 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 72 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 72 G C 1.300 176.128 174.900 -0.119 0.000 1.150 72 G CA 0.847 45.802 45.100 -0.242 0.000 0.776 72 G HN 0.516 nan 8.290 nan 0.000 0.542 73 D N 0.483 120.858 120.400 -0.042 0.000 2.178 73 D HA 0.090 4.729 4.640 -0.000 0.000 0.202 73 D C 2.637 178.884 176.300 -0.089 0.000 0.974 73 D CA 1.158 55.135 54.000 -0.039 0.000 0.841 73 D CB -0.225 40.547 40.800 -0.047 0.000 0.953 73 D HN 0.219 nan 8.370 nan 0.000 0.478 74 A N 0.227 122.916 122.820 -0.217 0.000 2.024 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 74 A C 2.198 179.670 177.584 -0.187 0.000 1.164 74 A CA 0.814 52.683 52.037 -0.280 0.000 0.643 74 A CB -0.787 17.948 19.000 -0.442 0.000 0.806 74 A HN 0.422 nan 8.150 nan 0.000 0.451 75 I N -0.822 119.594 120.570 -0.256 0.000 2.916 75 I HA -0.190 3.980 4.170 -0.000 0.000 0.267 75 I C 1.771 177.737 176.117 -0.252 0.000 1.263 75 I CA 1.032 62.142 61.300 -0.317 0.000 1.471 75 I CB -0.165 37.593 38.000 -0.403 0.000 1.089 75 I HN 0.312 nan 8.210 nan 0.000 0.468 76 K N -0.172 120.109 120.400 -0.199 0.000 2.459 76 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 76 K C 0.068 176.298 176.600 -0.616 0.000 1.030 76 K CA 0.657 56.730 56.287 -0.356 0.000 1.026 76 K CB 0.069 32.361 32.500 -0.346 0.000 0.809 76 K HN 0.413 nan 8.250 nan 0.000 0.504 77 H N -0.219 118.740 119.070 -0.184 0.000 2.674 77 H HA 0.197 4.753 4.556 -0.001 0.000 0.235 77 H C 0.671 175.904 175.328 -0.159 0.000 1.330 77 H CA -0.247 55.708 56.048 -0.155 0.000 1.052 77 H CB 0.107 29.775 29.762 -0.156 0.000 1.954 77 H HN -0.067 nan 8.280 nan 0.000 0.566 78 L N -0.259 120.854 121.223 -0.183 0.000 2.187 78 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 78 L C 1.002 177.861 176.870 -0.018 0.000 1.100 78 L CA 1.175 55.837 54.840 -0.297 0.000 0.765 78 L CB 0.063 41.713 42.059 -0.680 0.000 0.904 78 L HN 0.390 nan 8.230 nan 0.000 0.437 79 D N -0.915 119.504 120.400 0.033 0.000 2.340 79 D HA -0.036 4.603 4.640 -0.000 0.000 0.220 79 D C 0.299 176.667 176.300 0.113 0.000 1.039 79 D CA 0.736 54.810 54.000 0.122 0.000 0.866 79 D CB 0.200 41.053 40.800 0.088 0.000 0.913 79 D HN 0.170 nan 8.370 nan 0.000 0.523 80 D N -0.072 120.387 120.400 0.098 0.000 3.060 80 D HA 0.103 4.743 4.640 -0.000 0.000 0.326 80 D C 1.235 177.575 176.300 0.066 0.000 1.253 80 D CA -0.165 53.883 54.000 0.080 0.000 0.737 80 D CB -0.119 40.719 40.800 0.062 0.000 1.260 80 D HN -0.069 nan 8.370 nan 0.000 0.542 81 L N 0.209 121.502 121.223 0.117 0.000 2.141 81 L HA -0.038 4.301 4.340 -0.000 0.000 0.209 81 L C 2.426 179.416 176.870 0.201 0.000 1.094 81 L CA 0.799 55.740 54.840 0.169 0.000 0.763 81 L CB -0.117 42.105 42.059 0.272 0.000 0.908 81 L HN 0.174 nan 8.230 nan 0.000 0.437 82 K N 0.552 121.029 120.400 0.128 0.000 2.026 82 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 82 K C 2.047 178.685 176.600 0.063 0.000 1.048 82 K CA 1.522 57.868 56.287 0.099 0.000 0.929 82 K CB -0.258 32.281 32.500 0.064 0.000 0.713 82 K HN 0.310 nan 8.250 nan 0.000 0.439 83 G N -0.255 108.557 108.800 0.020 0.000 2.408 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 83 G C 1.362 176.209 174.900 -0.089 0.000 1.150 83 G CA 1.159 46.244 45.100 -0.025 0.000 0.776 83 G HN 0.333 nan 8.290 nan 0.000 0.542 84 T N 0.615 115.070 114.554 -0.165 0.000 2.915 84 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 84 T C 1.410 175.897 174.700 -0.354 0.000 1.071 84 T CA 0.557 62.447 62.100 -0.350 0.000 1.132 84 T CB -0.193 68.356 68.868 -0.533 0.000 0.878 84 T HN 0.209 nan 8.240 nan 0.000 0.479 85 F N 0.692 120.577 119.950 -0.108 0.000 2.664 85 F HA 0.535 5.062 4.527 -0.001 0.000 0.303 85 F C 1.969 177.710 175.800 -0.098 0.000 1.092 85 F CA -1.112 56.822 58.000 -0.110 0.000 1.305 85 F CB -0.506 38.410 39.000 -0.140 0.000 1.054 85 F HN 0.075 nan 8.300 nan 0.000 0.565 86 A N -0.100 122.761 122.820 0.068 0.000 1.892 86 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 86 A C 2.364 179.962 177.584 0.023 0.000 1.188 86 A CA 1.938 53.991 52.037 0.027 0.000 0.631 86 A CB -0.592 18.406 19.000 -0.004 0.000 0.822 86 A HN 0.350 nan 8.150 nan 0.000 0.447 87 Q N -0.204 119.610 119.800 0.022 0.000 2.079 87 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 87 Q C 2.013 178.055 176.000 0.069 0.000 0.974 87 Q CA 1.438 57.257 55.803 0.027 0.000 0.840 87 Q CB -0.259 28.488 28.738 0.014 0.000 0.898 87 Q HN 0.701 nan 8.270 nan 0.000 0.430 88 L N 0.428 121.726 121.223 0.125 0.000 2.291 88 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 88 L C 2.582 179.564 176.870 0.188 0.000 1.120 88 L CA 0.831 55.804 54.840 0.221 0.000 0.799 88 L CB -0.301 41.924 42.059 0.276 0.000 0.925 88 L HN 0.179 nan 8.230 nan 0.000 0.446 89 S N -0.117 115.609 115.700 0.043 0.000 2.387 89 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 89 S C 1.778 176.353 174.600 -0.041 0.000 1.026 89 S CA 1.076 59.232 58.200 -0.074 0.000 0.972 89 S CB 0.040 63.175 63.200 -0.109 0.000 0.814 89 S HN 0.439 nan 8.310 nan 0.000 0.477 90 E N 0.467 120.653 120.200 -0.022 0.000 2.077 90 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 90 E C 2.048 178.629 176.600 -0.031 0.000 0.989 90 E CA 1.265 57.638 56.400 -0.044 0.000 0.800 90 E CB -0.278 29.406 29.700 -0.027 0.000 0.746 90 E HN 0.396 nan 8.360 nan 0.000 0.452 91 L N 0.719 121.949 121.223 0.012 0.000 1.994 91 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 91 L C 1.967 178.793 176.870 -0.072 0.000 1.071 91 L CA 2.089 56.908 54.840 -0.035 0.000 0.745 91 L CB -0.560 41.478 42.059 -0.035 0.000 0.892 91 L HN 0.081 nan 8.230 nan 0.000 0.431 92 H N -1.782 117.294 119.070 0.010 0.000 2.357 92 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 92 H C 2.245 177.608 175.328 0.058 0.000 1.082 92 H CA 1.997 58.093 56.048 0.080 0.000 1.342 92 H CB -0.448 29.457 29.762 0.239 0.000 1.389 92 H HN 0.420 nan 8.280 nan 0.000 0.511 93 C N -0.138 119.172 119.300 0.017 0.000 2.576 93 C HA -0.033 4.426 4.460 -0.000 0.000 0.281 93 C C 2.297 177.208 174.990 -0.132 0.000 1.292 93 C CA 0.532 59.370 59.018 -0.299 0.000 1.697 93 C CB -0.144 27.024 27.740 -0.954 0.000 2.109 93 C HN 0.609 nan 8.230 nan 0.000 0.497 94 D N 0.338 120.640 120.400 -0.162 0.000 2.194 94 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 94 D C 2.080 178.227 176.300 -0.255 0.000 0.964 94 D CA 1.036 54.948 54.000 -0.147 0.000 0.846 94 D CB -0.215 40.527 40.800 -0.097 0.000 0.962 94 D HN 0.537 nan 8.370 nan 0.000 0.490 95 K N 0.238 120.527 120.400 -0.185 0.000 2.214 95 K HA 0.119 4.438 4.320 -0.000 0.000 0.201 95 K C 1.962 178.452 176.600 -0.183 0.000 1.049 95 K CA 0.088 56.263 56.287 -0.186 0.000 0.978 95 K CB 0.385 32.821 32.500 -0.108 0.000 0.842 95 K HN -0.008 nan 8.250 nan 0.000 0.474 96 L N 0.075 121.237 121.223 -0.101 0.000 2.554 96 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 96 L C -0.182 176.803 176.870 0.190 0.000 1.104 96 L CA -0.103 54.736 54.840 -0.001 0.000 0.866 96 L CB -0.027 42.001 42.059 -0.052 0.000 1.047 96 L HN 0.316 nan 8.230 nan 0.000 0.468 97 H N -0.127 119.051 119.070 0.181 0.000 2.677 97 H HA -0.110 4.446 4.556 -0.000 0.000 0.321 97 H C -0.328 175.202 175.328 0.336 0.000 1.171 97 H CA 0.071 56.281 56.048 0.270 0.000 1.139 97 H CB -1.912 27.963 29.762 0.189 0.000 1.515 97 H HN -0.037 nan 8.280 nan 0.000 0.423 98 V N 1.664 121.775 119.914 0.328 0.000 2.488 98 V HA 0.024 4.144 4.120 -0.000 0.000 0.277 98 V C 0.721 176.797 176.094 -0.031 0.000 1.046 98 V CA -0.446 61.830 62.300 -0.040 0.000 0.986 98 V CB 1.128 32.720 31.823 -0.384 0.000 0.989 98 V HN 0.294 nan 8.190 nan 0.000 0.475 99 D N 7.198 127.574 120.400 -0.040 0.000 2.458 99 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 99 D C -1.605 174.507 176.300 -0.314 0.000 1.146 99 D CA -1.402 52.513 54.000 -0.143 0.000 0.877 99 D CB 0.543 41.311 40.800 -0.053 0.000 1.176 99 D HN 0.272 nan 8.370 nan 0.000 0.461 100 P HA -0.176 nan 4.420 nan 0.000 0.218 100 P C 1.243 178.515 177.300 -0.046 0.000 1.148 100 P CA 1.010 64.094 63.100 -0.025 0.000 0.822 100 P CB 0.303 32.074 31.700 0.118 0.000 0.784 101 E N -0.063 120.095 120.200 -0.070 0.000 2.160 101 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 101 E C 1.668 178.232 176.600 -0.059 0.000 0.991 101 E CA 1.419 57.800 56.400 -0.033 0.000 0.810 101 E CB -0.990 28.686 29.700 -0.040 0.000 0.742 101 E HN 0.123 nan 8.360 nan 0.000 0.466 102 N N -0.352 118.257 118.700 -0.152 0.000 2.289 102 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 102 N C 1.247 176.674 175.510 -0.138 0.000 1.016 102 N CA 0.868 53.828 53.050 -0.149 0.000 0.872 102 N CB -0.280 38.084 38.487 -0.206 0.000 0.973 102 N HN 0.239 nan 8.380 nan 0.000 0.433 103 F N 1.477 121.417 119.950 -0.017 0.000 2.206 103 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 103 F C 2.369 178.152 175.800 -0.029 0.000 1.090 103 F CA 0.634 58.601 58.000 -0.054 0.000 1.323 103 F CB -0.481 38.469 39.000 -0.084 0.000 1.028 103 F HN 0.003 nan 8.300 nan 0.000 0.492 104 K N 0.681 121.173 120.400 0.154 0.000 2.097 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 104 K C 1.989 178.616 176.600 0.046 0.000 1.050 104 K CA 0.967 57.310 56.287 0.094 0.000 0.938 104 K CB -0.192 32.349 32.500 0.069 0.000 0.718 104 K HN 0.261 nan 8.250 nan 0.000 0.442 105 L N 1.046 122.253 121.223 -0.027 0.000 2.056 105 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 105 L C 2.542 179.428 176.870 0.026 0.000 1.078 105 L CA 0.844 55.600 54.840 -0.139 0.000 0.749 105 L CB -0.428 41.387 42.059 -0.406 0.000 0.901 105 L HN 0.298 nan 8.230 nan 0.000 0.433 106 L N -0.125 121.138 121.223 0.067 0.000 2.046 106 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 106 L C 2.421 179.367 176.870 0.128 0.000 1.077 106 L CA 1.565 56.474 54.840 0.115 0.000 0.747 106 L CB -0.560 41.578 42.059 0.132 0.000 0.896 106 L HN 0.244 nan 8.230 nan 0.000 0.432 107 G N -0.426 108.449 108.800 0.126 0.000 2.440 107 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.218 107 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.218 107 G C 1.263 176.261 174.900 0.162 0.000 1.154 107 G CA 1.142 46.331 45.100 0.148 0.000 0.767 107 G HN 0.541 nan 8.290 nan 0.000 0.552 108 N N -0.145 118.643 118.700 0.147 0.000 2.166 108 N HA -0.093 4.646 4.740 -0.000 0.000 0.186 108 N C 2.154 177.762 175.510 0.163 0.000 1.019 108 N CA 0.859 54.007 53.050 0.163 0.000 0.856 108 N CB -0.030 38.554 38.487 0.162 0.000 0.993 108 N HN 0.193 nan 8.380 nan 0.000 0.426 109 V N 1.261 121.275 119.914 0.166 0.000 2.453 109 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 109 V C 2.135 178.278 176.094 0.081 0.000 1.048 109 V CA 0.915 63.291 62.300 0.127 0.000 1.049 109 V CB -0.347 31.556 31.823 0.134 0.000 0.672 109 V HN 0.281 nan 8.190 nan 0.000 0.457 110 L N 0.089 121.373 121.223 0.102 0.000 2.046 110 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 110 L C 2.338 179.225 176.870 0.028 0.000 1.077 110 L CA 1.897 56.786 54.840 0.082 0.000 0.747 110 L CB -0.529 41.621 42.059 0.152 0.000 0.896 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 V N -0.592 119.377 119.914 0.092 0.000 2.407 111 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 111 V C 2.465 178.502 176.094 -0.095 0.000 1.055 111 V CA 2.162 64.506 62.300 0.073 0.000 1.049 111 V CB -0.976 30.994 31.823 0.244 0.000 0.662 111 V HN 0.567 nan 8.190 nan 0.000 0.455 112 T N -0.166 114.377 114.554 -0.019 0.000 2.746 112 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 112 T C 1.958 176.585 174.700 -0.122 0.000 1.039 112 T CA 1.581 63.650 62.100 -0.051 0.000 1.142 112 T CB -0.203 68.667 68.868 0.004 0.000 0.866 112 T HN 0.291 nan 8.240 nan 0.000 0.444 113 V N 1.625 121.478 119.914 -0.102 0.000 2.343 113 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 113 V C 2.459 178.445 176.094 -0.180 0.000 1.051 113 V CA 1.479 63.709 62.300 -0.118 0.000 1.036 113 V CB -0.684 31.091 31.823 -0.080 0.000 0.654 113 V HN 0.451 nan 8.190 nan 0.000 0.451 114 L N -0.047 121.014 121.223 -0.271 0.000 2.141 114 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 114 L C 2.699 179.286 176.870 -0.472 0.000 1.094 114 L CA 1.376 56.027 54.840 -0.315 0.000 0.763 114 L CB -0.792 40.909 42.059 -0.597 0.000 0.908 114 L HN 0.356 nan 8.230 nan 0.000 0.437 115 A N 0.457 122.820 122.820 -0.761 0.000 1.898 115 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 115 A C 2.231 179.709 177.584 -0.177 0.000 1.181 115 A CA 1.374 53.106 52.037 -0.508 0.000 0.620 115 A CB -0.591 18.253 19.000 -0.260 0.000 0.819 115 A HN 0.307 nan 8.150 nan 0.000 0.442 116 I N -1.319 119.162 120.570 -0.149 0.000 2.163 116 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 116 I C 2.575 178.627 176.117 -0.108 0.000 1.085 116 I CA 2.047 63.289 61.300 -0.096 0.000 1.347 116 I CB -0.414 37.536 38.000 -0.084 0.000 1.044 116 I HN 0.569 nan 8.210 nan 0.000 0.408 117 H N 0.354 119.251 119.070 -0.287 0.000 2.357 117 H HA -0.121 4.435 4.556 0.000 0.000 0.301 117 H C 1.689 176.704 175.328 -0.522 0.000 1.082 117 H CA 1.876 57.637 56.048 -0.479 0.000 1.342 117 H CB -0.036 29.322 29.762 -0.673 0.000 1.389 117 H HN 0.214 nan 8.280 nan 0.000 0.511 118 F N -0.235 119.584 119.950 -0.220 0.000 2.746 118 F HA 0.238 4.765 4.527 -0.000 0.000 0.297 118 F C 2.057 177.808 175.800 -0.082 0.000 1.113 118 F CA 0.595 58.482 58.000 -0.189 0.000 1.367 118 F CB -0.162 38.810 39.000 -0.047 0.000 1.111 118 F HN 0.452 nan 8.300 nan 0.000 0.590 119 G N 0.943 109.786 108.800 0.073 0.000 2.634 119 G HA2 -0.452 3.507 3.960 -0.000 0.000 0.309 119 G HA3 -0.452 3.507 3.960 -0.000 0.000 0.309 119 G C 1.367 176.360 174.900 0.155 0.000 1.265 119 G CA 0.629 45.775 45.100 0.076 0.000 0.998 119 G HN 0.262 nan 8.290 nan 0.000 0.551 120 K N 1.051 121.514 120.400 0.104 0.000 2.360 120 K HA -0.108 4.211 4.320 -0.000 0.000 0.201 120 K C 2.377 179.050 176.600 0.121 0.000 1.046 120 K CA 1.826 58.175 56.287 0.103 0.000 0.940 120 K CB -0.198 32.339 32.500 0.062 0.000 0.748 120 K HN 0.630 nan 8.250 nan 0.000 0.465 121 E N -0.462 119.828 120.200 0.150 0.000 2.268 121 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 121 E C -0.136 176.571 176.600 0.179 0.000 0.995 121 E CA 0.266 56.752 56.400 0.142 0.000 0.836 121 E CB 0.062 29.862 29.700 0.166 0.000 0.763 121 E HN 0.107 nan 8.360 nan 0.000 0.491 122 F N 2.631 122.616 119.950 0.058 0.000 2.626 122 F HA 0.091 4.618 4.527 0.000 0.000 0.353 122 F C 0.290 176.124 175.800 0.056 0.000 1.230 122 F CA -0.294 57.735 58.000 0.049 0.000 1.298 122 F CB -0.407 38.640 39.000 0.078 0.000 1.670 122 F HN -0.158 nan 8.300 nan 0.000 0.633 123 T N 1.456 115.968 114.554 -0.070 0.000 2.726 123 T HA 0.223 4.573 4.350 -0.000 0.000 0.294 123 T C -1.607 172.997 174.700 -0.160 0.000 1.013 123 T CA -1.415 60.647 62.100 -0.064 0.000 0.996 123 T CB 0.974 69.817 68.868 -0.042 0.000 1.016 123 T HN 0.141 nan 8.240 nan 0.000 0.529 124 P HA -0.050 nan 4.420 nan 0.000 0.215 124 P C 1.317 178.556 177.300 -0.102 0.000 1.153 124 P CA 1.096 64.150 63.100 -0.077 0.000 0.853 124 P CB 0.005 31.689 31.700 -0.026 0.000 0.788 125 E N -0.852 119.299 120.200 -0.083 0.000 2.077 125 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 125 E C 2.010 178.550 176.600 -0.100 0.000 0.989 125 E CA 0.999 57.357 56.400 -0.070 0.000 0.800 125 E CB -1.145 28.529 29.700 -0.043 0.000 0.746 125 E HN 0.005 nan 8.360 nan 0.000 0.452 126 V N 0.966 120.785 119.914 -0.159 0.000 2.343 126 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 126 V C 2.488 178.417 176.094 -0.275 0.000 1.051 126 V CA 2.066 64.269 62.300 -0.161 0.000 1.036 126 V CB -0.463 31.229 31.823 -0.218 0.000 0.654 126 V HN 0.311 nan 8.190 nan 0.000 0.451 127 Q N -0.199 119.242 119.800 -0.597 0.000 2.124 127 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 127 Q C 2.233 178.202 176.000 -0.050 0.000 0.977 127 Q CA 1.868 57.374 55.803 -0.494 0.000 0.850 127 Q CB -0.256 28.265 28.738 -0.361 0.000 0.901 127 Q HN 0.644 nan 8.270 nan 0.000 0.429 128 A N 0.048 122.834 122.820 -0.056 0.000 1.902 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 128 A C 2.249 179.844 177.584 0.019 0.000 1.181 128 A CA 1.811 53.848 52.037 0.000 0.000 0.623 128 A CB -0.656 18.331 19.000 -0.021 0.000 0.818 128 A HN 0.432 nan 8.150 nan 0.000 0.443 129 S N -1.524 114.177 115.700 0.002 0.000 2.356 129 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 129 S C 1.555 176.125 174.600 -0.050 0.000 1.032 129 S CA 1.443 59.623 58.200 -0.034 0.000 1.005 129 S CB -0.476 62.673 63.200 -0.086 0.000 0.867 129 S HN 0.790 nan 8.310 nan 0.000 0.449 130 W N 1.610 122.952 121.300 0.070 0.000 2.467 130 W HA 0.013 4.672 4.660 -0.001 0.000 0.275 130 W C 2.636 179.250 176.519 0.159 0.000 1.239 130 W CA 0.501 57.940 57.345 0.156 0.000 1.266 130 W CB -0.311 29.322 29.460 0.288 0.000 1.112 130 W HN 0.265 nan 8.180 nan 0.000 0.576 131 Q N 1.121 121.095 119.800 0.290 0.000 2.119 131 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 131 Q C 2.094 178.172 176.000 0.130 0.000 0.972 131 Q CA 1.759 57.685 55.803 0.205 0.000 0.847 131 Q CB -0.354 28.472 28.738 0.146 0.000 0.903 131 Q HN 0.234 nan 8.270 nan 0.000 0.433 132 K N -0.784 119.662 120.400 0.075 0.000 2.097 132 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 132 K C 1.944 178.591 176.600 0.080 0.000 1.049 132 K CA 1.482 57.769 56.287 -0.000 0.000 0.933 132 K CB -0.152 32.285 32.500 -0.106 0.000 0.717 132 K HN 0.245 nan 8.250 nan 0.000 0.442 133 M N 1.127 120.840 119.600 0.188 0.000 2.067 133 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 133 M C 1.872 178.275 176.300 0.173 0.000 1.069 133 M CA 1.826 57.259 55.300 0.220 0.000 1.117 133 M CB -0.309 32.203 32.600 -0.147 0.000 1.334 133 M HN 0.093 nan 8.290 nan 0.000 0.407 134 V N -3.358 116.671 119.914 0.192 0.000 2.759 134 V HA -0.109 4.010 4.120 -0.000 0.000 0.256 134 V C 1.901 178.057 176.094 0.104 0.000 1.080 134 V CA 2.084 64.484 62.300 0.166 0.000 1.101 134 V CB -2.052 29.901 31.823 0.217 0.000 0.698 134 V HN 0.530 nan 8.190 nan 0.000 0.477 135 T N 1.243 115.854 114.554 0.095 0.000 2.821 135 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 135 T C 2.129 176.849 174.700 0.034 0.000 1.046 135 T CA 1.797 63.930 62.100 0.055 0.000 1.139 135 T CB -0.392 68.494 68.868 0.030 0.000 0.871 135 T HN 0.725 nan 8.240 nan 0.000 0.454 136 A N 0.765 123.617 122.820 0.054 0.000 1.968 136 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 136 A C 2.509 180.118 177.584 0.041 0.000 1.169 136 A CA 0.828 52.905 52.037 0.067 0.000 0.638 136 A CB -0.738 18.372 19.000 0.184 0.000 0.812 136 A HN 0.348 nan 8.150 nan 0.000 0.446 137 V N -0.181 119.735 119.914 0.003 0.000 2.307 137 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 137 V C 3.061 178.949 176.094 -0.343 0.000 1.045 137 V CA 1.871 64.051 62.300 -0.200 0.000 1.024 137 V CB -1.127 30.592 31.823 -0.175 0.000 0.651 137 V HN 0.585 nan 8.190 nan 0.000 0.449 138 A N -0.608 122.116 122.820 -0.160 0.000 1.933 138 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 138 A C 2.567 180.090 177.584 -0.102 0.000 1.175 138 A CA 2.273 54.243 52.037 -0.111 0.000 0.628 138 A CB -0.766 18.282 19.000 0.081 0.000 0.814 138 A HN 0.503 nan 8.150 nan 0.000 0.444 139 S N -0.370 115.309 115.700 -0.034 0.000 2.368 139 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 139 S C 2.169 176.752 174.600 -0.028 0.000 1.029 139 S CA 1.579 59.801 58.200 0.037 0.000 0.988 139 S CB -0.470 62.752 63.200 0.037 0.000 0.838 139 S HN 0.822 nan 8.310 nan 0.000 0.462 140 A N 1.250 124.006 122.820 -0.107 0.000 1.930 140 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 140 A C 2.238 179.657 177.584 -0.275 0.000 1.175 140 A CA 1.181 53.160 52.037 -0.098 0.000 0.627 140 A CB -0.720 18.291 19.000 0.018 0.000 0.815 140 A HN 0.576 nan 8.150 nan 0.000 0.443 141 L N 0.354 121.219 121.223 -0.596 0.000 2.141 141 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 141 L C 2.472 178.927 176.870 -0.691 0.000 1.094 141 L CA 1.493 55.795 54.840 -0.896 0.000 0.763 141 L CB -0.213 40.826 42.059 -1.700 0.000 0.908 141 L HN 0.591 nan 8.230 nan 0.000 0.437 142 S N -2.705 112.770 115.700 -0.375 0.000 2.605 142 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 142 S C 1.870 176.375 174.600 -0.157 0.000 0.958 142 S CA 0.404 58.601 58.200 -0.004 0.000 0.919 142 S CB 0.457 63.853 63.200 0.328 0.000 0.780 142 S HN 0.236 nan 8.310 nan 0.000 0.507 143 S N 2.478 118.116 115.700 -0.102 0.000 2.387 143 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 143 S C 2.101 176.650 174.600 -0.084 0.000 1.035 143 S CA 1.009 59.193 58.200 -0.027 0.000 1.014 143 S CB -0.372 62.821 63.200 -0.012 0.000 0.836 143 S HN 0.487 nan 8.310 nan 0.000 0.466 144 R N -0.297 120.099 120.500 -0.173 0.000 2.200 144 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 144 R C 1.538 177.738 176.300 -0.166 0.000 1.127 144 R CA 1.083 57.071 56.100 -0.187 0.000 0.989 144 R CB -0.820 29.324 30.300 -0.260 0.000 0.869 144 R HN 0.585 nan 8.270 nan 0.000 0.459 145 Y N -1.026 119.166 120.300 -0.180 0.000 2.523 145 Y HA 0.092 4.642 4.550 -0.000 0.000 0.279 145 Y C 0.773 176.583 175.900 -0.150 0.000 1.139 145 Y CA 0.129 58.101 58.100 -0.213 0.000 1.296 145 Y CB 0.028 38.269 38.460 -0.366 0.000 1.045 145 Y HN 0.170 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.180 119.070 0.184 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.116 56.048 0.113 0.000 1.023 146 H CB 0.000 29.820 29.762 0.096 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496