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 1wrq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNXX XXSTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.804 174.700 0.174 0.000 1.109 2 T CA 0.000 62.199 62.100 0.165 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 L N 2.162 123.389 121.223 0.007 0.000 2.490 3 L HA 0.282 4.622 4.340 -0.000 0.000 0.274 3 L C 0.692 177.513 176.870 -0.083 0.000 1.201 3 L CA -0.434 54.264 54.840 -0.237 0.000 0.869 3 L CB 0.042 41.917 42.059 -0.308 0.000 1.123 3 L HN 0.779 nan 8.230 nan 0.000 0.484 4 H N 3.122 122.111 119.070 -0.135 0.000 2.800 4 H HA 0.030 4.586 4.556 0.000 0.000 0.291 4 H C 0.944 176.248 175.328 -0.040 0.000 1.076 4 H CA 0.079 56.097 56.048 -0.049 0.000 1.452 4 H CB 0.783 30.535 29.762 -0.016 0.000 1.461 4 H HN 0.513 nan 8.280 nan 0.000 0.488 5 K N 3.247 123.501 120.400 -0.243 0.000 2.144 5 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 5 K C 0.599 177.200 176.600 0.002 0.000 1.047 5 K CA 2.189 58.400 56.287 -0.127 0.000 0.927 5 K CB 0.167 32.567 32.500 -0.167 0.000 0.716 5 K HN 0.769 nan 8.250 nan 0.000 0.454 6 E N -0.539 119.745 120.200 0.140 0.000 2.465 6 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 6 E C 0.267 177.042 176.600 0.291 0.000 1.053 6 E CA 0.044 56.582 56.400 0.229 0.000 0.869 6 E CB 0.459 30.324 29.700 0.275 0.000 0.977 6 E HN 0.250 nan 8.360 nan 0.000 0.483 7 R N 0.788 121.475 120.500 0.312 0.000 2.690 7 R HA 0.232 4.572 4.340 -0.000 0.000 0.419 7 R C -0.226 176.217 176.300 0.239 0.000 1.090 7 R CA -0.281 56.048 56.100 0.381 0.000 1.064 7 R CB 0.570 31.059 30.300 0.315 0.000 1.391 7 R HN -0.160 nan 8.270 nan 0.000 0.586 8 R N 1.510 122.050 120.500 0.066 0.000 2.459 8 R HA 0.079 4.419 4.340 -0.000 0.000 0.301 8 R C 1.371 177.597 176.300 -0.123 0.000 1.286 8 R CA -0.032 56.039 56.100 -0.048 0.000 1.046 8 R CB 0.052 30.315 30.300 -0.061 0.000 1.071 8 R HN 0.298 nan 8.270 nan 0.000 0.512 9 I N 1.939 122.425 120.570 -0.140 0.000 2.185 9 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 9 I C 1.937 177.932 176.117 -0.203 0.000 1.088 9 I CA 1.975 63.093 61.300 -0.303 0.000 1.347 9 I CB -0.064 37.891 38.000 -0.075 0.000 1.041 9 I HN 0.723 nan 8.210 nan 0.000 0.415 10 G N 0.322 109.062 108.800 -0.100 0.000 2.453 10 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.215 10 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.215 10 G C 1.736 176.607 174.900 -0.048 0.000 1.201 10 G CA 0.890 45.961 45.100 -0.048 0.000 0.784 10 G HN 0.412 nan 8.290 nan 0.000 0.545 11 R N 0.024 120.489 120.500 -0.058 0.000 2.091 11 R HA 0.024 4.364 4.340 -0.000 0.000 0.238 11 R C 2.580 178.834 176.300 -0.077 0.000 1.136 11 R CA 1.253 57.324 56.100 -0.048 0.000 0.959 11 R CB -0.410 29.859 30.300 -0.052 0.000 0.856 11 R HN 0.395 nan 8.270 nan 0.000 0.437 12 L N 0.693 121.829 121.223 -0.145 0.000 2.046 12 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 12 L C 2.724 179.484 176.870 -0.184 0.000 1.077 12 L CA 1.663 56.384 54.840 -0.199 0.000 0.747 12 L CB -0.481 41.358 42.059 -0.365 0.000 0.896 12 L HN 0.403 nan 8.230 nan 0.000 0.432 13 S N -1.035 114.555 115.700 -0.183 0.000 2.402 13 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 13 S C 1.860 176.426 174.600 -0.057 0.000 1.021 13 S CA 0.965 59.089 58.200 -0.127 0.000 0.974 13 S CB -0.555 62.581 63.200 -0.105 0.000 0.800 13 S HN 0.164 nan 8.310 nan 0.000 0.484 14 V N 2.127 122.031 119.914 -0.016 0.000 2.283 14 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 14 V C 2.586 178.697 176.094 0.027 0.000 1.039 14 V CA 1.603 63.944 62.300 0.068 0.000 1.016 14 V CB -0.864 31.074 31.823 0.192 0.000 0.650 14 V HN 0.441 nan 8.190 nan 0.000 0.449 15 L N -0.532 120.683 121.223 -0.014 0.000 2.043 15 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 15 L C 2.496 179.342 176.870 -0.039 0.000 1.075 15 L CA 1.493 56.312 54.840 -0.034 0.000 0.752 15 L CB -0.664 41.367 42.059 -0.047 0.000 0.891 15 L HN 0.355 nan 8.230 nan 0.000 0.432 16 L N -0.303 120.890 121.223 -0.049 0.000 2.017 16 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 16 L C 2.315 179.166 176.870 -0.033 0.000 1.073 16 L CA 1.613 56.424 54.840 -0.047 0.000 0.745 16 L CB -0.494 41.526 42.059 -0.065 0.000 0.894 16 L HN 0.098 nan 8.230 nan 0.000 0.432 17 L N -0.759 120.451 121.223 -0.021 0.000 2.191 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 17 L C 1.867 178.740 176.870 0.005 0.000 1.103 17 L CA 1.674 56.515 54.840 0.002 0.000 0.769 17 L CB -0.408 41.663 42.059 0.021 0.000 0.908 17 L HN 0.304 nan 8.230 nan 0.000 0.438 18 L N -1.115 120.088 121.223 -0.034 0.000 2.653 18 L HA 0.133 4.473 4.340 -0.000 0.000 0.231 18 L C 0.643 177.480 176.870 -0.055 0.000 1.153 18 L CA -0.202 54.585 54.840 -0.089 0.000 0.933 18 L CB -0.628 41.343 42.059 -0.148 0.000 1.175 18 L HN 0.277 nan 8.230 nan 0.000 0.473 25 T N 2.139 116.693 114.554 -0.000 0.000 3.549 25 T HA -0.255 4.095 4.350 -0.000 0.000 0.398 25 T C 0.649 175.353 174.700 0.007 0.000 0.766 25 T CA 1.480 63.583 62.100 0.003 0.000 2.007 25 T CB -1.728 67.145 68.868 0.008 0.000 1.727 25 T HN 0.814 nan 8.240 nan 0.000 0.693 26 Q N -0.058 119.742 119.800 0.000 0.000 2.439 26 Q HA -0.061 4.279 4.340 -0.000 0.000 0.211 26 Q C 1.915 177.920 176.000 0.008 0.000 0.978 26 Q CA 1.425 57.229 55.803 0.001 0.000 0.897 26 Q CB -0.053 28.677 28.738 -0.012 0.000 0.956 26 Q HN 0.675 nan 8.270 nan 0.000 0.483 27 V N 0.798 120.717 119.914 0.009 0.000 2.358 27 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 27 V C 2.378 178.499 176.094 0.045 0.000 1.047 27 V CA 1.877 64.191 62.300 0.023 0.000 1.035 27 V CB -0.593 31.240 31.823 0.017 0.000 0.658 27 V HN 0.417 nan 8.190 nan 0.000 0.452 28 E N 0.289 120.510 120.200 0.036 0.000 2.070 28 E HA -0.286 4.063 4.350 -0.000 0.000 0.197 28 E C 2.273 178.907 176.600 0.056 0.000 1.004 28 E CA 2.002 58.427 56.400 0.041 0.000 0.805 28 E CB -0.148 29.570 29.700 0.029 0.000 0.744 28 E HN 0.756 nan 8.360 nan 0.000 0.451 29 E N 0.110 120.342 120.200 0.053 0.000 2.051 29 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 29 E C 2.490 179.161 176.600 0.118 0.000 0.991 29 E CA 0.851 57.292 56.400 0.068 0.000 0.799 29 E CB -0.103 29.628 29.700 0.052 0.000 0.748 29 E HN 0.191 nan 8.360 nan 0.000 0.449 30 L N 0.717 122.015 121.223 0.126 0.000 2.046 30 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 30 L C 2.474 179.535 176.870 0.318 0.000 1.077 30 L CA 1.453 56.435 54.840 0.237 0.000 0.747 30 L CB -0.366 41.744 42.059 0.085 0.000 0.896 30 L HN 0.200 nan 8.230 nan 0.000 0.432 31 E N -0.266 120.044 120.200 0.183 0.000 2.072 31 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 31 E C 2.323 178.983 176.600 0.100 0.000 0.985 31 E CA 0.713 57.200 56.400 0.145 0.000 0.801 31 E CB -0.045 29.712 29.700 0.095 0.000 0.750 31 E HN 0.421 nan 8.360 nan 0.000 0.452 32 R N 0.969 121.521 120.500 0.086 0.000 2.096 32 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 32 R C 1.388 177.711 176.300 0.040 0.000 1.127 32 R CA 1.097 57.228 56.100 0.053 0.000 0.968 32 R CB -0.125 30.203 30.300 0.048 0.000 0.861 32 R HN 0.198 nan 8.270 nan 0.000 0.440 33 D N -0.808 119.639 120.400 0.078 0.000 2.363 33 D HA 0.013 4.652 4.640 -0.000 0.000 0.226 33 D C 1.063 177.278 176.300 -0.142 0.000 1.020 33 D CA 1.037 55.050 54.000 0.020 0.000 0.892 33 D CB 0.612 41.500 40.800 0.147 0.000 0.900 33 D HN 0.514 nan 8.370 nan 0.000 0.531 34 G N 0.595 109.342 108.800 -0.089 0.000 2.179 34 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 34 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 34 G C -0.126 174.674 174.900 -0.166 0.000 0.990 34 G CA -0.404 44.596 45.100 -0.167 0.000 0.646 34 G HN 0.193 nan 8.290 nan 0.000 0.517 35 W N 1.083 122.396 121.300 0.022 0.000 2.218 35 W HA 0.668 5.328 4.660 -0.000 0.000 0.326 35 W C 0.420 176.958 176.519 0.032 0.000 1.276 35 W CA -0.547 56.817 57.345 0.031 0.000 1.210 35 W CB 0.661 30.139 29.460 0.029 0.000 1.143 35 W HN -0.084 nan 8.180 nan 0.000 0.563 36 K N 2.116 122.702 120.400 0.310 0.000 2.253 36 K HA 0.452 4.772 4.320 -0.000 0.000 0.277 36 K C -0.758 175.956 176.600 0.191 0.000 1.053 36 K CA -0.413 55.989 56.287 0.191 0.000 0.892 36 K CB 0.826 33.414 32.500 0.147 0.000 1.102 36 K HN 0.190 nan 8.250 nan 0.000 0.469 37 V N 2.010 122.008 119.914 0.139 0.000 2.815 37 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 37 V C -0.783 175.356 176.094 0.075 0.000 1.064 37 V CA -0.951 61.407 62.300 0.097 0.000 0.952 37 V CB 1.986 33.852 31.823 0.071 0.000 1.020 37 V HN 0.882 nan 8.190 nan 0.000 0.439 38 C N 5.367 124.708 119.300 0.068 0.000 2.642 38 C HA 0.760 5.220 4.460 -0.000 0.000 0.344 38 C C -1.304 173.712 174.990 0.044 0.000 1.110 38 C CA -0.395 58.667 59.018 0.073 0.000 1.298 38 C CB 0.071 27.885 27.740 0.123 0.000 1.827 38 C HN 0.903 nan 8.230 nan 0.000 0.467 39 L N 5.516 126.715 121.223 -0.039 0.000 2.370 39 L HA 0.944 5.284 4.340 -0.000 0.000 0.266 39 L C 0.553 177.185 176.870 -0.397 0.000 1.002 39 L CA 0.040 54.768 54.840 -0.187 0.000 0.818 39 L CB 2.237 44.212 42.059 -0.140 0.000 1.325 39 L HN 0.982 nan 8.230 nan 0.000 0.418 40 G N 1.467 109.704 108.800 -0.938 0.000 2.550 40 G HA2 0.608 4.568 3.960 -0.000 0.000 0.293 40 G HA3 0.608 4.568 3.960 -0.000 0.000 0.293 40 G C -2.182 171.999 174.900 -1.199 0.000 1.402 40 G CA -0.671 43.745 45.100 -1.141 0.000 0.784 40 G HN 0.534 nan 8.290 nan 0.000 0.482 41 K N -1.570 118.493 120.400 -0.561 0.000 2.498 41 K HA 0.822 5.142 4.320 -0.000 0.000 0.254 41 K C -1.797 174.864 176.600 0.102 0.000 0.933 41 K CA -1.057 55.126 56.287 -0.174 0.000 0.806 41 K CB 2.924 35.352 32.500 -0.120 0.000 1.301 41 K HN 1.001 nan 8.250 nan 0.000 0.432 42 V N 0.428 120.439 119.914 0.162 0.000 3.000 42 V HA 0.795 4.915 4.120 -0.000 0.000 0.300 42 V C -1.423 174.699 176.094 0.046 0.000 1.251 42 V CA -0.058 62.319 62.300 0.128 0.000 0.972 42 V CB 2.132 34.063 31.823 0.180 0.000 1.065 42 V HN 1.041 nan 8.190 nan 0.000 0.431 43 G N 2.666 111.469 108.800 0.005 0.000 2.638 43 G HA2 0.785 4.745 3.960 -0.000 0.000 0.302 43 G HA3 0.785 4.745 3.960 -0.000 0.000 0.302 43 G C -1.012 173.863 174.900 -0.043 0.000 1.365 43 G CA 0.082 45.166 45.100 -0.025 0.000 0.987 43 G HN 1.372 nan 8.290 nan 0.000 0.495 44 S N 0.528 116.191 115.700 -0.061 0.000 2.656 44 S HA 0.375 4.845 4.470 -0.000 0.000 0.265 44 S C -0.052 174.497 174.600 -0.085 0.000 1.110 44 S CA -0.531 57.622 58.200 -0.080 0.000 0.821 44 S CB 0.922 64.053 63.200 -0.114 0.000 1.099 44 S HN 0.497 nan 8.310 nan 0.000 0.471 45 M N 1.382 120.929 119.600 -0.088 0.000 2.313 45 M HA 0.321 4.801 4.480 -0.000 0.000 0.273 45 M C -0.917 175.329 176.300 -0.092 0.000 1.049 45 M CA 0.119 55.373 55.300 -0.075 0.000 1.004 45 M CB 0.345 32.914 32.600 -0.052 0.000 1.461 45 M HN 0.384 nan 8.290 nan 0.000 0.514 46 D N 0.602 120.909 120.400 -0.154 0.000 2.471 46 D HA 0.334 4.974 4.640 -0.000 0.000 0.245 46 D C 0.523 176.653 176.300 -0.284 0.000 1.116 46 D CA -0.032 53.826 54.000 -0.236 0.000 0.853 46 D CB 2.004 42.535 40.800 -0.448 0.000 1.123 46 D HN 0.070 nan 8.370 nan 0.000 0.540 47 A N 2.691 125.417 122.820 -0.157 0.000 1.940 47 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 47 A C 1.759 179.274 177.584 -0.114 0.000 1.176 47 A CA 1.811 53.775 52.037 -0.122 0.000 0.631 47 A CB -0.909 18.048 19.000 -0.072 0.000 0.814 47 A HN 0.782 nan 8.150 nan 0.000 0.446 48 H N -0.859 118.192 119.070 -0.031 0.000 2.457 48 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 48 H C 1.645 176.958 175.328 -0.024 0.000 1.092 48 H CA 1.753 57.791 56.048 -0.017 0.000 1.309 48 H CB -0.286 29.476 29.762 0.000 0.000 1.382 48 H HN 0.465 nan 8.280 nan 0.000 0.535 49 K N 0.355 120.497 120.400 -0.430 0.000 2.155 49 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 49 K C 2.068 178.598 176.600 -0.118 0.000 1.052 49 K CA 1.030 57.189 56.287 -0.214 0.000 0.948 49 K CB 0.203 32.536 32.500 -0.280 0.000 0.728 49 K HN 0.204 nan 8.250 nan 0.000 0.448 50 V N 1.657 121.485 119.914 -0.143 0.000 2.379 50 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 50 V C 2.114 178.098 176.094 -0.184 0.000 1.044 50 V CA 1.445 63.659 62.300 -0.144 0.000 1.036 50 V CB -0.344 31.394 31.823 -0.142 0.000 0.664 50 V HN 0.251 nan 8.190 nan 0.000 0.453 51 I N 0.673 121.164 120.570 -0.131 0.000 2.226 51 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 51 I C 2.668 178.737 176.117 -0.080 0.000 1.100 51 I CA 1.482 62.711 61.300 -0.118 0.000 1.374 51 I CB -0.569 37.410 38.000 -0.034 0.000 1.057 51 I HN 0.288 nan 8.210 nan 0.000 0.413 52 A N 0.769 123.575 122.820 -0.024 0.000 1.898 52 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 52 A C 2.551 180.118 177.584 -0.028 0.000 1.181 52 A CA 1.762 53.803 52.037 0.006 0.000 0.620 52 A CB -0.778 18.257 19.000 0.059 0.000 0.819 52 A HN 0.419 nan 8.150 nan 0.000 0.442 53 A N -0.077 122.707 122.820 -0.060 0.000 1.898 53 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 53 A C 2.104 179.609 177.584 -0.130 0.000 1.181 53 A CA 1.478 53.500 52.037 -0.025 0.000 0.620 53 A CB -0.587 18.443 19.000 0.049 0.000 0.819 53 A HN 0.497 nan 8.150 nan 0.000 0.442 54 I N -0.755 119.548 120.570 -0.444 0.000 2.252 54 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 54 I C 2.586 178.589 176.117 -0.192 0.000 1.102 54 I CA 1.659 62.590 61.300 -0.616 0.000 1.385 54 I CB -0.294 37.288 38.000 -0.697 0.000 1.064 54 I HN 0.514 nan 8.210 nan 0.000 0.414 55 E N 0.714 120.846 120.200 -0.114 0.000 2.028 55 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 55 E C 2.116 178.723 176.600 0.012 0.000 0.988 55 E CA 1.997 58.381 56.400 -0.027 0.000 0.799 55 E CB 0.056 29.758 29.700 0.004 0.000 0.755 55 E HN 0.384 nan 8.360 nan 0.000 0.447 56 T N 0.972 115.538 114.554 0.020 0.000 2.652 56 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 56 T C 1.924 176.664 174.700 0.067 0.000 1.039 56 T CA 1.647 63.774 62.100 0.044 0.000 1.153 56 T CB -0.442 68.455 68.868 0.048 0.000 0.863 56 T HN 0.336 nan 8.240 nan 0.000 0.428 57 A N 1.196 124.078 122.820 0.105 0.000 1.940 57 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 57 A C 2.612 180.271 177.584 0.124 0.000 1.176 57 A CA 2.002 54.129 52.037 0.151 0.000 0.631 57 A CB -0.835 18.351 19.000 0.311 0.000 0.814 57 A HN 0.442 nan 8.150 nan 0.000 0.446 58 S N -0.586 115.175 115.700 0.101 0.000 2.383 58 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 58 S C 1.948 176.586 174.600 0.064 0.000 1.026 58 S CA 1.512 59.761 58.200 0.082 0.000 0.981 58 S CB -0.144 63.087 63.200 0.052 0.000 0.818 58 S HN 0.645 nan 8.310 nan 0.000 0.472 59 K N 0.754 121.186 120.400 0.054 0.000 2.076 59 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 59 K C 2.131 178.759 176.600 0.047 0.000 1.051 59 K CA 0.830 57.145 56.287 0.047 0.000 0.949 59 K CB -0.065 32.460 32.500 0.041 0.000 0.726 59 K HN -0.002 nan 8.250 nan 0.000 0.443 60 K N 0.850 121.281 120.400 0.050 0.000 2.057 60 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 60 K C 2.072 178.699 176.600 0.046 0.000 1.049 60 K CA 1.780 58.094 56.287 0.045 0.000 0.931 60 K CB -0.222 32.307 32.500 0.048 0.000 0.714 60 K HN 0.156 nan 8.250 nan 0.000 0.440 61 S N -1.182 114.551 115.700 0.055 0.000 2.522 61 S HA 0.069 4.539 4.470 -0.000 0.000 0.227 61 S C 1.418 176.050 174.600 0.053 0.000 0.986 61 S CA 0.592 58.825 58.200 0.054 0.000 0.929 61 S CB -0.115 63.123 63.200 0.064 0.000 0.769 61 S HN 0.415 nan 8.310 nan 0.000 0.529 62 G N 0.252 109.083 108.800 0.052 0.000 2.136 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 62 G C 0.603 175.537 174.900 0.058 0.000 0.989 62 G CA 0.200 45.330 45.100 0.049 0.000 0.682 62 G HN 0.584 nan 8.290 nan 0.000 0.522 63 V N 0.348 120.302 119.914 0.067 0.000 2.515 63 V HA 0.154 4.274 4.120 -0.000 0.000 0.250 63 V C 1.537 177.671 176.094 0.067 0.000 1.058 63 V CA 2.218 64.564 62.300 0.078 0.000 1.064 63 V CB -0.464 31.412 31.823 0.088 0.000 0.675 63 V HN 0.842 nan 8.190 nan 0.000 0.461 64 I N -3.783 116.818 120.570 0.053 0.000 3.074 64 I HA 0.507 4.677 4.170 -0.000 0.000 0.310 64 I C -0.534 175.605 176.117 0.036 0.000 1.153 64 I CA -1.071 60.253 61.300 0.040 0.000 0.993 64 I CB 1.828 39.847 38.000 0.031 0.000 1.237 64 I HN -0.170 nan 8.210 nan 0.000 0.443 65 Q N 1.844 121.662 119.800 0.030 0.000 2.337 65 Q HA 0.181 4.521 4.340 -0.000 0.000 0.270 65 Q C 0.648 176.668 176.000 0.034 0.000 1.002 65 Q CA -0.104 55.717 55.803 0.030 0.000 0.888 65 Q CB 1.277 30.031 28.738 0.027 0.000 1.222 65 Q HN 0.762 nan 8.270 nan 0.000 0.400 66 S N 1.536 117.256 115.700 0.033 0.000 2.461 66 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 66 S C 0.258 174.881 174.600 0.037 0.000 1.005 66 S CA 0.715 58.936 58.200 0.035 0.000 0.942 66 S CB 0.249 63.467 63.200 0.031 0.000 0.776 66 S HN 0.479 nan 8.310 nan 0.000 0.514 67 E N 0.694 120.915 120.200 0.035 0.000 2.250 67 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 67 E C 0.676 177.305 176.600 0.048 0.000 1.018 67 E CA -0.079 56.342 56.400 0.036 0.000 0.873 67 E CB 0.938 30.654 29.700 0.027 0.000 1.134 67 E HN 0.262 nan 8.360 nan 0.000 0.403 68 G N 0.435 109.270 108.800 0.057 0.000 2.829 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.628 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.628 68 G C -0.314 174.678 174.900 0.153 0.000 1.412 68 G CA 0.207 45.357 45.100 0.084 0.000 0.864 68 G HN 0.548 nan 8.290 nan 0.000 0.544 69 Y N 0.633 120.934 120.300 0.001 0.000 2.464 69 Y HA 0.230 4.780 4.550 0.000 0.000 0.288 69 Y C 2.869 178.792 175.900 0.039 0.000 1.133 69 Y CA 1.619 59.726 58.100 0.011 0.000 1.223 69 Y CB -0.429 38.025 38.460 -0.010 0.000 1.187 69 Y HN 0.774 nan 8.280 nan 0.000 0.539 70 R N 0.903 121.399 120.500 -0.007 0.000 2.196 70 R HA -0.295 4.045 4.340 -0.000 0.000 0.244 70 R C 1.849 178.088 176.300 -0.102 0.000 1.121 70 R CA 2.896 58.938 56.100 -0.098 0.000 0.930 70 R CB -0.406 29.875 30.300 -0.033 0.000 0.890 70 R HN 0.498 nan 8.270 nan 0.000 0.435 71 E N -0.564 119.606 120.200 -0.049 0.000 2.208 71 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 71 E C 2.103 178.677 176.600 -0.044 0.000 0.988 71 E CA 1.106 57.481 56.400 -0.043 0.000 0.828 71 E CB 0.065 29.759 29.700 -0.011 0.000 0.763 71 E HN 0.355 nan 8.360 nan 0.000 0.478 72 S N 0.076 115.754 115.700 -0.037 0.000 2.368 72 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 72 S C 1.798 176.350 174.600 -0.081 0.000 1.029 72 S CA 0.735 58.926 58.200 -0.013 0.000 0.988 72 S CB -0.305 62.941 63.200 0.075 0.000 0.838 72 S HN 0.414 nan 8.310 nan 0.000 0.462 73 H N 1.519 120.358 119.070 -0.385 0.000 2.319 73 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 73 H C 2.247 177.515 175.328 -0.099 0.000 1.092 73 H CA 1.649 57.446 56.048 -0.419 0.000 1.302 73 H CB -0.328 28.962 29.762 -0.787 0.000 1.373 73 H HN 0.390 nan 8.280 nan 0.000 0.497 74 A N 1.199 123.945 122.820 -0.123 0.000 1.902 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 74 A C 2.535 180.055 177.584 -0.105 0.000 1.181 74 A CA 1.473 53.417 52.037 -0.154 0.000 0.623 74 A CB -0.827 18.061 19.000 -0.188 0.000 0.818 74 A HN 0.436 nan 8.150 nan 0.000 0.443 75 L N -1.768 119.413 121.223 -0.071 0.000 2.093 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 75 L C 2.264 179.095 176.870 -0.065 0.000 1.085 75 L CA 2.205 57.017 54.840 -0.047 0.000 0.755 75 L CB -0.909 41.136 42.059 -0.023 0.000 0.904 75 L HN 0.510 nan 8.230 nan 0.000 0.435 76 Y N -0.550 119.626 120.300 -0.206 0.000 2.165 76 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 76 Y C 2.704 178.413 175.900 -0.319 0.000 1.155 76 Y CA 2.247 60.185 58.100 -0.270 0.000 1.164 76 Y CB -0.296 37.953 38.460 -0.351 0.000 0.978 76 Y HN 0.359 nan 8.280 nan 0.000 0.513 77 H N -0.861 118.115 119.070 -0.157 0.000 2.395 77 H HA 0.008 4.564 4.556 0.000 0.000 0.299 77 H C 2.315 177.553 175.328 -0.150 0.000 1.070 77 H CA 1.087 57.028 56.048 -0.179 0.000 1.356 77 H CB -0.494 29.163 29.762 -0.175 0.000 1.401 77 H HN 0.497 nan 8.280 nan 0.000 0.524 78 A N 0.458 123.263 122.820 -0.025 0.000 1.933 78 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 78 A C 2.587 180.128 177.584 -0.072 0.000 1.175 78 A CA 1.983 54.010 52.037 -0.017 0.000 0.628 78 A CB -0.779 18.217 19.000 -0.007 0.000 0.814 78 A HN 0.351 nan 8.150 nan 0.000 0.444 79 T N 0.095 114.553 114.554 -0.161 0.000 2.777 79 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 79 T C 1.995 176.560 174.700 -0.225 0.000 1.040 79 T CA 1.560 63.533 62.100 -0.212 0.000 1.141 79 T CB -0.253 68.445 68.868 -0.284 0.000 0.868 79 T HN 0.283 nan 8.240 nan 0.000 0.444 80 M N 1.469 120.885 119.600 -0.307 0.000 2.080 80 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 80 M C 2.243 178.559 176.300 0.026 0.000 1.068 80 M CA 1.549 56.718 55.300 -0.218 0.000 1.109 80 M CB -1.141 31.325 32.600 -0.225 0.000 1.342 80 M HN 0.388 nan 8.290 nan 0.000 0.405 81 E N 0.181 120.423 120.200 0.070 0.000 2.085 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 81 E C 2.055 178.724 176.600 0.115 0.000 0.994 81 E CA 1.408 57.893 56.400 0.143 0.000 0.801 81 E CB -0.200 29.543 29.700 0.073 0.000 0.743 81 E HN 0.524 nan 8.360 nan 0.000 0.453 82 A N 1.348 124.183 122.820 0.025 0.000 1.969 82 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 82 A C 2.191 179.769 177.584 -0.010 0.000 1.169 82 A CA 0.821 52.854 52.037 -0.006 0.000 0.635 82 A CB -0.530 18.432 19.000 -0.063 0.000 0.810 82 A HN 0.133 nan 8.150 nan 0.000 0.445 83 L N -1.533 119.663 121.223 -0.045 0.000 2.275 83 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 83 L C 2.364 179.186 176.870 -0.080 0.000 1.119 83 L CA 1.090 55.875 54.840 -0.091 0.000 0.790 83 L CB -0.536 41.425 42.059 -0.164 0.000 0.919 83 L HN 0.493 nan 8.230 nan 0.000 0.443 84 H N -0.696 118.361 119.070 -0.021 0.000 2.357 84 H HA -0.092 4.464 4.556 0.000 0.000 0.301 84 H C 2.254 177.598 175.328 0.027 0.000 1.082 84 H CA 1.555 57.606 56.048 0.005 0.000 1.342 84 H CB -0.181 29.590 29.762 0.014 0.000 1.389 84 H HN 0.283 nan 8.280 nan 0.000 0.511 85 G N -0.376 108.520 108.800 0.160 0.000 2.422 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 85 G C 1.701 176.674 174.900 0.121 0.000 1.140 85 G CA 1.071 46.259 45.100 0.146 0.000 0.775 85 G HN 0.269 nan 8.290 nan 0.000 0.545 86 V N 1.373 121.326 119.914 0.066 0.000 2.407 86 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 86 V C 3.185 179.295 176.094 0.026 0.000 1.041 86 V CA 2.346 64.670 62.300 0.041 0.000 1.040 86 V CB -0.490 31.324 31.823 -0.016 0.000 0.671 86 V HN 0.625 nan 8.190 nan 0.000 0.455 87 T N -2.820 111.732 114.554 -0.004 0.000 3.044 87 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 87 T C 1.021 175.730 174.700 0.016 0.000 1.073 87 T CA -0.000 62.089 62.100 -0.017 0.000 1.125 87 T CB -0.173 68.651 68.868 -0.072 0.000 0.908 87 T HN 0.377 nan 8.240 nan 0.000 0.480 88 R N 1.232 121.760 120.500 0.046 0.000 3.188 88 R HA -0.128 4.212 4.340 -0.000 0.000 0.247 88 R C 1.056 177.394 176.300 0.063 0.000 0.918 88 R CA 0.349 56.495 56.100 0.075 0.000 0.629 88 R CB -1.879 28.469 30.300 0.080 0.000 1.087 88 R HN 0.823 nan 8.270 nan 0.000 0.462 89 G N -1.089 107.746 108.800 0.058 0.000 3.753 89 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.196 89 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.196 89 G C -0.954 173.958 174.900 0.021 0.000 1.538 89 G CA -0.284 44.846 45.100 0.051 0.000 1.040 89 G HN 0.197 nan 8.290 nan 0.000 0.427 90 E N 0.795 120.991 120.200 -0.006 0.000 2.182 90 E HA 0.468 4.818 4.350 -0.000 0.000 0.258 90 E C -0.397 176.169 176.600 -0.057 0.000 0.879 90 E CA -0.699 55.688 56.400 -0.022 0.000 0.754 90 E CB 1.546 31.241 29.700 -0.008 0.000 1.162 90 E HN 0.414 nan 8.360 nan 0.000 0.419 91 M N 4.483 124.027 119.600 -0.094 0.000 3.709 91 M HA 0.176 4.656 4.480 -0.000 0.000 0.197 91 M C -1.197 175.058 176.300 -0.075 0.000 1.511 91 M CA 0.290 55.514 55.300 -0.126 0.000 1.688 91 M CB -0.474 32.013 32.600 -0.188 0.000 1.109 91 M HN 0.351 nan 8.290 nan 0.000 0.561 92 L N 0.643 121.833 121.223 -0.055 0.000 2.388 92 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 92 L C -0.246 176.599 176.870 -0.041 0.000 0.998 92 L CA -0.708 54.109 54.840 -0.038 0.000 0.817 92 L CB 2.282 44.328 42.059 -0.022 0.000 1.338 92 L HN 0.431 nan 8.230 nan 0.000 0.414 93 L N 0.502 121.701 121.223 -0.041 0.000 3.635 93 L HA 0.374 4.714 4.340 -0.000 0.000 0.185 93 L C 2.118 178.966 176.870 -0.037 0.000 1.293 93 L CA 0.641 55.453 54.840 -0.047 0.000 1.200 93 L CB -0.726 41.296 42.059 -0.062 0.000 1.655 93 L HN 0.798 nan 8.230 nan 0.000 0.762 94 G N 0.593 109.371 108.800 -0.036 0.000 2.513 94 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 94 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 94 G C 1.696 176.586 174.900 -0.016 0.000 1.160 94 G CA 1.536 46.620 45.100 -0.026 0.000 0.767 94 G HN 0.497 nan 8.290 nan 0.000 0.571 95 S N -0.083 115.611 115.700 -0.011 0.000 2.469 95 S HA 0.093 4.563 4.470 -0.000 0.000 0.238 95 S C 1.717 176.312 174.600 -0.008 0.000 0.998 95 S CA 0.768 58.965 58.200 -0.005 0.000 0.957 95 S CB -0.155 63.045 63.200 -0.000 0.000 0.764 95 S HN 0.267 nan 8.310 nan 0.000 0.514 96 L N 1.058 122.273 121.223 -0.013 0.000 3.017 96 L HA 0.412 4.752 4.340 -0.000 0.000 0.255 96 L C 0.145 177.005 176.870 -0.016 0.000 1.247 96 L CA -0.426 54.407 54.840 -0.012 0.000 1.038 96 L CB 0.141 42.192 42.059 -0.014 0.000 1.380 96 L HN 0.221 nan 8.230 nan 0.000 0.548 97 L N 1.723 122.935 121.223 -0.017 0.000 3.678 97 L HA -0.252 4.088 4.340 -0.000 0.000 0.425 97 L C 0.379 177.232 176.870 -0.029 0.000 1.240 97 L CA 1.219 56.047 54.840 -0.020 0.000 0.876 97 L CB -1.048 41.002 42.059 -0.014 0.000 1.766 97 L HN 0.654 nan 8.230 nan 0.000 0.917 98 R N -1.755 118.724 120.500 -0.036 0.000 2.808 98 R HA 0.874 5.214 4.340 -0.000 0.000 0.272 98 R C -0.543 175.723 176.300 -0.056 0.000 0.995 98 R CA -0.311 55.759 56.100 -0.050 0.000 0.917 98 R CB 2.028 32.293 30.300 -0.057 0.000 1.217 98 R HN 0.135 nan 8.270 nan 0.000 0.471 99 T N 0.113 114.627 114.554 -0.067 0.000 2.906 99 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 99 T C -1.578 173.073 174.700 -0.081 0.000 1.075 99 T CA -0.674 61.385 62.100 -0.068 0.000 1.005 99 T CB 1.997 70.830 68.868 -0.059 0.000 1.136 99 T HN 0.418 nan 8.240 nan 0.000 0.498 100 V N 1.907 121.774 119.914 -0.079 0.000 2.735 100 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 100 V C 0.032 176.081 176.094 -0.075 0.000 1.061 100 V CA -0.160 62.090 62.300 -0.085 0.000 0.913 100 V CB 1.872 33.646 31.823 -0.082 0.000 1.005 100 V HN 1.158 nan 8.190 nan 0.000 0.428 101 G N 6.416 115.164 108.800 -0.086 0.000 2.660 101 G HA2 0.653 4.613 3.960 -0.000 0.000 0.305 101 G HA3 0.653 4.613 3.960 -0.000 0.000 0.305 101 G C -1.290 173.556 174.900 -0.091 0.000 1.329 101 G CA -0.381 44.673 45.100 -0.076 0.000 1.000 101 G HN 0.665 nan 8.290 nan 0.000 0.514 102 L N 1.243 122.438 121.223 -0.048 0.000 2.323 102 L HA 0.710 5.050 4.340 -0.000 0.000 0.265 102 L C 0.140 177.022 176.870 0.019 0.000 1.012 102 L CA -1.192 53.630 54.840 -0.029 0.000 0.820 102 L CB 2.786 44.855 42.059 0.016 0.000 1.334 102 L HN 0.388 nan 8.230 nan 0.000 0.427 103 R N 1.103 121.613 120.500 0.018 0.000 2.599 103 R HA 0.680 5.020 4.340 -0.000 0.000 0.295 103 R C -1.591 174.750 176.300 0.068 0.000 0.963 103 R CA -0.474 55.615 56.100 -0.018 0.000 0.883 103 R CB 1.779 32.087 30.300 0.013 0.000 1.171 103 R HN 0.490 nan 8.270 nan 0.000 0.450 104 F N 0.754 120.689 119.950 -0.024 0.000 2.613 104 F HA 0.910 5.437 4.527 -0.000 0.000 0.314 104 F C -1.450 174.330 175.800 -0.033 0.000 1.075 104 F CA -1.229 56.745 58.000 -0.042 0.000 0.945 104 F CB 1.724 40.692 39.000 -0.054 0.000 1.310 104 F HN 0.514 nan 8.300 nan 0.000 0.467 105 A N 1.438 124.398 122.820 0.232 0.000 2.449 105 A HA 0.826 5.146 4.320 -0.000 0.000 0.302 105 A C -1.981 175.694 177.584 0.151 0.000 1.048 105 A CA -0.874 51.240 52.037 0.129 0.000 0.708 105 A CB 1.796 20.806 19.000 0.017 0.000 1.274 105 A HN 0.927 nan 8.150 nan 0.000 0.410 106 V N 2.338 122.331 119.914 0.133 0.000 2.525 106 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 106 V C -1.128 175.008 176.094 0.070 0.000 1.034 106 V CA -0.435 61.923 62.300 0.097 0.000 0.863 106 V CB 1.381 33.274 31.823 0.115 0.000 0.999 106 V HN 0.827 nan 8.190 nan 0.000 0.423 107 L N 5.309 126.561 121.223 0.049 0.000 2.362 107 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 107 L C -0.439 176.533 176.870 0.171 0.000 0.998 107 L CA -0.307 54.561 54.840 0.048 0.000 0.820 107 L CB 1.647 43.617 42.059 -0.147 0.000 1.270 107 L HN 0.744 nan 8.230 nan 0.000 0.415 108 R N 3.514 124.197 120.500 0.306 0.000 2.561 108 R HA 0.855 5.195 4.340 -0.000 0.000 0.297 108 R C -0.854 175.764 176.300 0.529 0.000 0.969 108 R CA -0.064 56.251 56.100 0.358 0.000 0.879 108 R CB 1.792 32.222 30.300 0.217 0.000 1.178 108 R HN 0.906 nan 8.270 nan 0.000 0.445 109 G N 1.931 111.024 108.800 0.489 0.000 2.324 109 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.293 109 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.293 109 G C -1.944 173.087 174.900 0.219 0.000 1.297 109 G CA -0.887 44.310 45.100 0.161 0.000 0.853 109 G HN 0.503 nan 8.290 nan 0.000 0.535 110 N N 1.215 119.880 118.700 -0.059 0.000 2.414 110 N HA 0.480 5.220 4.740 -0.000 0.000 0.256 110 N C -1.493 174.050 175.510 0.055 0.000 1.029 110 N CA -2.099 51.031 53.050 0.132 0.000 0.948 110 N CB 2.010 40.547 38.487 0.084 0.000 1.102 110 N HN 0.218 nan 8.380 nan 0.000 0.496 111 P HA 0.107 nan 4.420 nan 0.000 0.267 111 P C -0.624 176.521 177.300 -0.259 0.000 1.289 111 P CA 0.181 63.272 63.100 -0.014 0.000 0.866 111 P CB 0.214 31.836 31.700 -0.131 0.000 1.309 112 Y N 0.310 120.592 120.300 -0.029 0.000 2.458 112 Y HA 0.260 4.810 4.550 -0.000 0.000 0.322 112 Y C 2.109 178.037 175.900 0.047 0.000 1.259 112 Y CA -0.544 57.549 58.100 -0.011 0.000 1.302 112 Y CB 0.747 39.170 38.460 -0.063 0.000 1.314 112 Y HN -0.237 nan 8.280 nan 0.000 0.509 113 E N -0.047 120.302 120.200 0.249 0.000 2.107 113 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 113 E C 0.314 176.994 176.600 0.133 0.000 0.982 113 E CA 0.834 57.361 56.400 0.213 0.000 0.809 113 E CB 0.091 29.907 29.700 0.193 0.000 0.756 113 E HN 0.324 nan 8.360 nan 0.000 0.459 114 S N 0.964 116.746 115.700 0.137 0.000 2.499 114 S HA -0.014 4.456 4.470 -0.000 0.000 0.275 114 S C 0.788 175.440 174.600 0.087 0.000 1.257 114 S CA -0.394 57.858 58.200 0.086 0.000 1.050 114 S CB 1.130 64.367 63.200 0.061 0.000 0.937 114 S HN 0.122 nan 8.310 nan 0.000 0.490 115 E N 3.713 123.945 120.200 0.053 0.000 2.478 115 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 115 E C 1.560 178.194 176.600 0.057 0.000 1.046 115 E CA 0.558 56.986 56.400 0.046 0.000 0.870 115 E CB -0.070 29.639 29.700 0.014 0.000 0.818 115 E HN 0.817 nan 8.360 nan 0.000 0.527 116 A N 0.843 123.694 122.820 0.051 0.000 2.119 116 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 116 A C 1.694 179.317 177.584 0.065 0.000 1.153 116 A CA 0.473 52.535 52.037 0.043 0.000 0.692 116 A CB -0.061 18.953 19.000 0.024 0.000 0.799 116 A HN 0.080 nan 8.150 nan 0.000 0.458 117 E N -0.104 120.157 120.200 0.101 0.000 2.478 117 E HA 0.134 4.484 4.350 -0.000 0.000 0.198 117 E C 1.422 178.217 176.600 0.326 0.000 1.046 117 E CA 0.594 57.105 56.400 0.184 0.000 0.870 117 E CB -0.693 29.068 29.700 0.102 0.000 0.818 117 E HN 0.665 nan 8.360 nan 0.000 0.527 118 G N 1.686 110.612 108.800 0.209 0.000 2.633 118 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 118 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 118 G C -0.449 174.626 174.900 0.291 0.000 1.310 118 G CA -0.024 45.178 45.100 0.170 0.000 0.914 118 G HN 0.186 nan 8.290 nan 0.000 0.569 119 D N -0.404 120.101 120.400 0.175 0.000 2.304 119 D HA 0.593 5.233 4.640 -0.000 0.000 0.247 119 D C -0.117 176.301 176.300 0.197 0.000 1.089 119 D CA 0.408 54.549 54.000 0.235 0.000 0.910 119 D CB 0.753 41.627 40.800 0.122 0.000 1.199 119 D HN 0.415 nan 8.370 nan 0.000 0.426 120 W N 0.730 122.145 121.300 0.192 0.000 2.975 120 W HA 0.602 5.262 4.660 -0.000 0.000 0.342 120 W C -0.504 176.123 176.519 0.179 0.000 1.168 120 W CA -0.784 56.684 57.345 0.206 0.000 1.141 120 W CB 1.218 30.844 29.460 0.277 0.000 1.445 120 W HN 0.089 nan 8.180 nan 0.000 0.560 121 I N 1.805 122.578 120.570 0.339 0.000 2.647 121 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 121 I C -1.046 175.184 176.117 0.188 0.000 1.078 121 I CA -0.841 60.591 61.300 0.220 0.000 1.048 121 I CB 1.415 39.481 38.000 0.110 0.000 1.239 121 I HN 0.490 nan 8.210 nan 0.000 0.421 122 A N 6.752 129.650 122.820 0.131 0.000 2.343 122 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 122 A C -1.559 176.047 177.584 0.037 0.000 1.104 122 A CA -0.484 51.599 52.037 0.078 0.000 0.768 122 A CB 1.684 20.708 19.000 0.039 0.000 1.213 122 A HN 0.429 nan 8.150 nan 0.000 0.456 123 V N 2.239 122.162 119.914 0.015 0.000 2.378 123 V HA 0.537 4.657 4.120 -0.000 0.000 0.288 123 V C -0.083 175.986 176.094 -0.041 0.000 1.016 123 V CA -0.303 61.989 62.300 -0.013 0.000 0.840 123 V CB 1.561 33.354 31.823 -0.050 0.000 0.994 123 V HN 0.878 nan 8.190 nan 0.000 0.431 124 S N 6.281 121.956 115.700 -0.041 0.000 2.502 124 S HA 0.780 5.250 4.470 -0.000 0.000 0.304 124 S C -0.658 173.870 174.600 -0.120 0.000 1.097 124 S CA -0.560 57.560 58.200 -0.133 0.000 1.045 124 S CB 1.309 64.434 63.200 -0.125 0.000 1.019 124 S HN 0.516 nan 8.310 nan 0.000 0.481 125 L N 3.497 124.565 121.223 -0.258 0.000 2.365 125 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 125 L C -1.294 175.440 176.870 -0.227 0.000 1.000 125 L CA -0.952 53.797 54.840 -0.153 0.000 0.819 125 L CB 1.466 43.455 42.059 -0.118 0.000 1.284 125 L HN 0.702 nan 8.230 nan 0.000 0.418 126 Y N 1.664 121.872 120.300 -0.153 0.000 2.442 126 Y HA 0.763 5.313 4.550 -0.000 0.000 0.330 126 Y C -0.330 175.586 175.900 0.026 0.000 1.100 126 Y CA -0.269 57.808 58.100 -0.038 0.000 1.034 126 Y CB 2.123 40.611 38.460 0.047 0.000 1.285 126 Y HN 0.697 nan 8.280 nan 0.000 0.440 127 G N 2.041 110.286 108.800 -0.925 0.000 2.498 127 G HA2 0.455 4.415 3.960 -0.000 0.000 0.181 127 G HA3 0.455 4.415 3.960 -0.000 0.000 0.181 127 G C -1.205 173.406 174.900 -0.482 0.000 1.169 127 G CA -0.190 44.488 45.100 -0.703 0.000 0.992 127 G HN 1.030 nan 8.290 nan 0.000 0.490 128 T N -1.694 112.708 114.554 -0.254 0.000 2.907 128 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 128 T C -0.800 173.811 174.700 -0.149 0.000 1.043 128 T CA -0.608 61.395 62.100 -0.162 0.000 1.003 128 T CB 2.218 71.012 68.868 -0.123 0.000 1.084 128 T HN 1.134 nan 8.240 nan 0.000 0.483 129 I N 0.407 120.861 120.570 -0.193 0.000 2.686 129 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 129 I C -0.171 175.772 176.117 -0.290 0.000 1.114 129 I CA -0.238 60.937 61.300 -0.209 0.000 1.038 129 I CB 1.693 39.581 38.000 -0.186 0.000 1.238 129 I HN 1.189 nan 8.210 nan 0.000 0.420 130 G N 3.959 112.643 108.800 -0.194 0.000 2.341 130 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 130 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 130 G C -1.573 173.268 174.900 -0.098 0.000 1.274 130 G CA -0.144 44.855 45.100 -0.169 0.000 0.853 130 G HN 0.878 nan 8.290 nan 0.000 0.493 131 A N -0.250 122.528 122.820 -0.069 0.000 2.346 131 A HA 0.672 4.992 4.320 -0.000 0.000 0.252 131 A C -2.074 175.484 177.584 -0.043 0.000 1.089 131 A CA -0.877 51.133 52.037 -0.046 0.000 0.797 131 A CB -0.045 18.937 19.000 -0.030 0.000 1.047 131 A HN 0.314 nan 8.150 nan 0.000 0.494 132 P HA 0.335 nan 4.420 nan 0.000 0.231 132 P C -1.107 176.177 177.300 -0.026 0.000 1.756 132 P CA 0.815 63.897 63.100 -0.032 0.000 0.990 132 P CB -0.531 31.154 31.700 -0.026 0.000 1.973 133 I N 0.254 120.808 120.570 -0.027 0.000 2.690 133 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 133 I C -0.015 176.089 176.117 -0.022 0.000 1.313 133 I CA -1.329 59.958 61.300 -0.021 0.000 1.070 133 I CB 2.136 40.126 38.000 -0.016 0.000 1.323 133 I HN -0.187 nan 8.210 nan 0.000 0.432 134 K N 4.319 124.707 120.400 -0.020 0.000 2.511 134 K HA 0.214 4.534 4.320 -0.000 0.000 0.277 134 K C 1.064 177.656 176.600 -0.014 0.000 1.025 134 K CA 2.008 58.284 56.287 -0.019 0.000 1.112 134 K CB 0.051 32.543 32.500 -0.014 0.000 0.859 134 K HN 0.866 nan 8.250 nan 0.000 0.485 135 G N 3.311 112.102 108.800 -0.015 0.000 2.358 135 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 135 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 135 G C 0.083 174.980 174.900 -0.006 0.000 1.073 135 G CA 0.095 45.191 45.100 -0.007 0.000 0.635 135 G HN 0.522 nan 8.290 nan 0.000 0.509 136 L N 2.782 123.997 121.223 -0.013 0.000 2.391 136 L HA 0.458 4.798 4.340 -0.000 0.000 0.249 136 L C 0.660 177.509 176.870 -0.036 0.000 1.308 136 L CA 0.417 55.249 54.840 -0.014 0.000 1.209 136 L CB -0.688 41.362 42.059 -0.015 0.000 1.401 136 L HN 0.684 nan 8.230 nan 0.000 0.416 137 E N 0.659 120.841 120.200 -0.030 0.000 2.429 137 E HA 0.536 4.886 4.350 -0.000 0.000 0.280 137 E C -1.444 175.152 176.600 -0.008 0.000 1.068 137 E CA -0.964 55.385 56.400 -0.086 0.000 0.837 137 E CB 1.774 31.421 29.700 -0.090 0.000 1.357 137 E HN 0.353 nan 8.360 nan 0.000 0.455 138 H N -1.409 117.657 119.070 -0.006 0.000 2.966 138 H HA 0.512 5.068 4.556 0.000 0.000 0.330 138 H C -1.013 174.316 175.328 0.000 0.000 1.292 138 H CA -1.003 55.048 56.048 0.005 0.000 1.127 138 H CB 0.676 30.447 29.762 0.014 0.000 1.863 138 H HN 0.519 nan 8.280 nan 0.000 0.543 139 E N -0.185 120.219 120.200 0.341 0.000 2.408 139 E HA 0.370 4.720 4.350 -0.000 0.000 0.259 139 E C -0.489 176.299 176.600 0.313 0.000 1.110 139 E CA 0.081 56.622 56.400 0.234 0.000 0.929 139 E CB 0.802 30.665 29.700 0.273 0.000 0.971 139 E HN 0.570 nan 8.360 nan 0.000 0.438 140 T N 1.271 115.927 114.554 0.170 0.000 2.900 140 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 140 T C -1.996 172.885 174.700 0.302 0.000 1.142 140 T CA -0.581 61.639 62.100 0.200 0.000 1.007 140 T CB 0.551 69.462 68.868 0.072 0.000 1.156 140 T HN 0.359 nan 8.240 nan 0.000 0.490 141 F N 1.320 121.347 119.950 0.128 0.000 2.641 141 F HA 0.711 5.238 4.527 -0.000 0.000 0.308 141 F C -0.477 175.383 175.800 0.100 0.000 1.105 141 F CA -0.027 58.068 58.000 0.158 0.000 0.964 141 F CB 2.163 41.272 39.000 0.180 0.000 1.294 141 F HN 0.851 nan 8.300 nan 0.000 0.442 142 G N 2.910 111.541 108.800 -0.281 0.000 2.768 142 G HA2 0.583 4.543 3.960 -0.000 0.000 0.297 142 G HA3 0.583 4.543 3.960 -0.000 0.000 0.297 142 G C -2.640 172.134 174.900 -0.209 0.000 1.430 142 G CA -0.701 44.346 45.100 -0.089 0.000 1.030 142 G HN 0.659 nan 8.290 nan 0.000 0.553 143 V N 0.474 120.375 119.914 -0.022 0.000 2.686 143 V HA 0.904 5.024 4.120 -0.000 0.000 0.306 143 V C 0.415 176.530 176.094 0.034 0.000 1.065 143 V CA -0.220 62.075 62.300 -0.009 0.000 0.894 143 V CB 2.002 33.871 31.823 0.077 0.000 1.004 143 V HN 1.236 nan 8.190 nan 0.000 0.424 144 G N 4.103 112.917 108.800 0.023 0.000 2.566 144 G HA2 0.825 4.785 3.960 -0.000 0.000 0.311 144 G HA3 0.825 4.785 3.960 -0.000 0.000 0.311 144 G C -1.361 173.582 174.900 0.073 0.000 1.322 144 G CA -0.499 44.629 45.100 0.046 0.000 0.969 144 G HN 0.572 nan 8.290 nan 0.000 0.490 145 I N 1.467 122.108 120.570 0.118 0.000 2.608 145 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 145 I C -0.830 175.438 176.117 0.252 0.000 1.049 145 I CA -0.967 60.450 61.300 0.195 0.000 1.063 145 I CB 2.800 40.928 38.000 0.212 0.000 1.248 145 I HN 0.416 nan 8.210 nan 0.000 0.424 146 N N 2.483 121.361 118.700 0.296 0.000 2.710 146 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 146 N C -1.225 174.294 175.510 0.015 0.000 1.327 146 N CA -0.651 52.503 53.050 0.173 0.000 0.861 146 N CB 1.528 40.008 38.487 -0.010 0.000 1.532 146 N HN 0.556 nan 8.380 nan 0.000 0.499 147 H N 1.324 120.099 119.070 -0.492 0.000 2.562 147 H HA 0.630 5.186 4.556 0.000 0.000 0.352 147 H C -0.278 174.778 175.328 -0.453 0.000 1.125 147 H CA -0.234 55.178 56.048 -1.061 0.000 1.379 147 H CB 1.392 30.328 29.762 -1.377 0.000 1.464 147 H HN 0.577 nan 8.280 nan 0.000 0.563 148 I N 0.000 120.342 120.570 -0.380 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.171 61.300 -0.215 0.000 1.566 148 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494