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 2zh0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXXQVEELE 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 0.000 174.744 174.700 0.073 0.000 1.109 2 T CA 0.000 62.172 62.100 0.120 0.000 1.349 2 T CB 0.000 68.893 68.868 0.041 0.000 0.612 3 L N 1.715 122.903 121.223 -0.058 0.000 2.272 3 L HA 0.505 4.844 4.340 -0.001 0.000 0.289 3 L C 0.143 176.994 176.870 -0.033 0.000 1.032 3 L CA -0.933 53.813 54.840 -0.157 0.000 0.810 3 L CB 0.649 42.576 42.059 -0.220 0.000 1.205 3 L HN 0.816 nan 8.230 nan 0.000 0.422 4 H N 3.159 122.185 119.070 -0.074 0.000 3.082 4 H HA 0.070 4.625 4.556 -0.001 0.000 0.275 4 H C 1.207 176.525 175.328 -0.017 0.000 1.032 4 H CA 0.609 56.642 56.048 -0.025 0.000 1.477 4 H CB 0.924 30.683 29.762 -0.005 0.000 1.520 4 H HN 0.741 nan 8.280 nan 0.000 0.521 5 K N 4.017 124.357 120.400 -0.100 0.000 2.077 5 K HA -0.266 4.053 4.320 -0.001 0.000 0.213 5 K C 1.608 178.251 176.600 0.072 0.000 1.051 5 K CA 2.194 58.460 56.287 -0.035 0.000 0.929 5 K CB -0.804 31.641 32.500 -0.092 0.000 0.715 5 K HN 0.963 nan 8.250 nan 0.000 0.451 6 E N 0.152 120.461 120.200 0.182 0.000 2.481 6 E HA -0.048 4.301 4.350 -0.001 0.000 0.195 6 E C 1.078 177.836 176.600 0.262 0.000 1.047 6 E CA 0.551 57.074 56.400 0.206 0.000 0.867 6 E CB 0.089 29.910 29.700 0.202 0.000 0.858 6 E HN 0.752 nan 8.360 nan 0.000 0.513 7 R N 1.246 121.952 120.500 0.344 0.000 2.997 7 R HA 0.347 4.686 4.340 -0.001 0.000 0.358 7 R C -0.401 176.107 176.300 0.346 0.000 1.191 7 R CA -0.560 55.797 56.100 0.428 0.000 1.113 7 R CB 0.202 30.710 30.300 0.345 0.000 1.433 7 R HN -0.145 nan 8.270 nan 0.000 0.584 8 R N 1.095 121.669 120.500 0.123 0.000 2.242 8 R HA 0.159 4.498 4.340 -0.001 0.000 0.334 8 R C 1.027 177.247 176.300 -0.134 0.000 1.071 8 R CA -0.167 55.924 56.100 -0.015 0.000 0.922 8 R CB 0.904 31.178 30.300 -0.044 0.000 1.023 8 R HN 0.392 nan 8.270 nan 0.000 0.458 9 I N 2.784 123.256 120.570 -0.164 0.000 2.264 9 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 9 I C 1.897 177.875 176.117 -0.231 0.000 1.111 9 I CA 1.837 62.940 61.300 -0.330 0.000 1.382 9 I CB -0.006 37.928 38.000 -0.109 0.000 1.060 9 I HN 0.804 nan 8.210 nan 0.000 0.418 10 G N 1.193 109.919 108.800 -0.122 0.000 2.434 10 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.214 10 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.214 10 G C 1.656 176.519 174.900 -0.062 0.000 1.202 10 G CA 0.849 45.912 45.100 -0.062 0.000 0.788 10 G HN 0.520 nan 8.290 nan 0.000 0.539 11 R N 0.200 120.660 120.500 -0.066 0.000 2.115 11 R HA 0.175 4.514 4.340 -0.001 0.000 0.230 11 R C 2.374 178.624 176.300 -0.083 0.000 1.111 11 R CA 1.070 57.139 56.100 -0.051 0.000 0.976 11 R CB -0.611 29.663 30.300 -0.044 0.000 0.870 11 R HN 0.378 nan 8.270 nan 0.000 0.445 12 L N 1.734 122.866 121.223 -0.152 0.000 2.056 12 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 12 L C 2.808 179.557 176.870 -0.201 0.000 1.078 12 L CA 1.668 56.384 54.840 -0.206 0.000 0.749 12 L CB -0.442 41.395 42.059 -0.370 0.000 0.901 12 L HN 0.433 nan 8.230 nan 0.000 0.433 13 S N -1.150 114.422 115.700 -0.213 0.000 2.402 13 S HA -0.108 4.361 4.470 -0.001 0.000 0.229 13 S C 1.851 176.404 174.600 -0.079 0.000 1.021 13 S CA 0.962 59.072 58.200 -0.151 0.000 0.974 13 S CB -0.596 62.523 63.200 -0.135 0.000 0.800 13 S HN 0.165 nan 8.310 nan 0.000 0.484 14 V N 1.676 121.566 119.914 -0.040 0.000 2.488 14 V HA 0.045 4.165 4.120 -0.001 0.000 0.246 14 V C 2.475 178.571 176.094 0.005 0.000 1.046 14 V CA 1.280 63.601 62.300 0.035 0.000 1.053 14 V CB -0.703 31.213 31.823 0.155 0.000 0.679 14 V HN 0.426 nan 8.190 nan 0.000 0.458 15 L N -0.556 120.648 121.223 -0.031 0.000 2.141 15 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 15 L C 2.344 179.183 176.870 -0.052 0.000 1.094 15 L CA 1.231 56.045 54.840 -0.044 0.000 0.763 15 L CB -0.372 41.657 42.059 -0.049 0.000 0.908 15 L HN 0.360 nan 8.230 nan 0.000 0.437 16 L N -0.937 120.248 121.223 -0.063 0.000 2.217 16 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 16 L C 2.031 178.869 176.870 -0.054 0.000 1.107 16 L CA 1.488 56.292 54.840 -0.061 0.000 0.783 16 L CB -0.126 41.885 42.059 -0.079 0.000 0.919 16 L HN 0.149 nan 8.230 nan 0.000 0.442 17 L N -1.443 119.750 121.223 -0.050 0.000 2.202 17 L HA 0.035 4.374 4.340 -0.001 0.000 0.205 17 L C 1.722 178.563 176.870 -0.048 0.000 1.083 17 L CA 0.510 55.326 54.840 -0.040 0.000 0.790 17 L CB 0.093 42.132 42.059 -0.033 0.000 0.942 17 L HN 0.224 nan 8.230 nan 0.000 0.452 18 L N -0.044 121.126 121.223 -0.088 0.000 2.627 18 L HA 0.082 4.421 4.340 -0.001 0.000 0.232 18 L C -0.037 176.774 176.870 -0.098 0.000 1.150 18 L CA 0.051 54.790 54.840 -0.168 0.000 0.917 18 L CB -0.264 41.671 42.059 -0.207 0.000 1.104 18 L HN 0.205 nan 8.230 nan 0.000 0.445 19 N N 0.951 119.617 118.700 -0.057 0.000 2.841 19 N HA 0.218 4.958 4.740 -0.001 0.000 0.257 19 N C -0.506 174.989 175.510 -0.025 0.000 1.396 19 N CA -0.180 52.847 53.050 -0.039 0.000 0.823 19 N CB 0.920 39.384 38.487 -0.038 0.000 1.162 19 N HN 0.119 nan 8.380 nan 0.000 0.503 27 V N 1.794 121.713 119.914 0.008 0.000 2.287 27 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 27 V C 2.354 178.472 176.094 0.041 0.000 1.053 27 V CA 2.491 64.802 62.300 0.019 0.000 1.027 27 V CB -0.448 31.381 31.823 0.011 0.000 0.646 27 V HN 0.668 nan 8.190 nan 0.000 0.447 28 E N 0.574 120.794 120.200 0.033 0.000 2.058 28 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 28 E C 2.489 179.120 176.600 0.052 0.000 0.997 28 E CA 1.806 58.229 56.400 0.039 0.000 0.801 28 E CB -0.591 29.125 29.700 0.026 0.000 0.746 28 E HN 0.746 nan 8.360 nan 0.000 0.450 29 E N 0.560 120.790 120.200 0.050 0.000 2.085 29 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 29 E C 2.075 178.740 176.600 0.107 0.000 0.994 29 E CA 1.517 57.955 56.400 0.062 0.000 0.801 29 E CB -0.967 28.762 29.700 0.048 0.000 0.743 29 E HN 0.284 nan 8.360 nan 0.000 0.453 30 L N -0.209 121.089 121.223 0.124 0.000 2.291 30 L HA -0.055 4.284 4.340 -0.001 0.000 0.214 30 L C 2.552 179.600 176.870 0.295 0.000 1.120 30 L CA 1.376 56.358 54.840 0.238 0.000 0.799 30 L CB 0.001 42.128 42.059 0.114 0.000 0.925 30 L HN 0.370 nan 8.230 nan 0.000 0.446 31 E N -0.487 119.811 120.200 0.163 0.000 2.318 31 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 31 E C 2.570 179.214 176.600 0.074 0.000 0.998 31 E CA 0.618 57.092 56.400 0.124 0.000 0.859 31 E CB 0.103 29.855 29.700 0.086 0.000 0.812 31 E HN 0.447 nan 8.360 nan 0.000 0.492 32 R N 1.615 122.155 120.500 0.067 0.000 2.062 32 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 32 R C 0.752 177.061 176.300 0.015 0.000 1.136 32 R CA 1.738 57.860 56.100 0.036 0.000 0.948 32 R CB -1.349 28.973 30.300 0.037 0.000 0.845 32 R HN 0.079 nan 8.270 nan 0.000 0.430 33 D N -0.483 119.937 120.400 0.032 0.000 2.382 33 D HA 0.373 5.012 4.640 -0.001 0.000 0.245 33 D C 0.608 176.842 176.300 -0.109 0.000 1.120 33 D CA 0.605 54.584 54.000 -0.036 0.000 0.890 33 D CB 1.167 41.983 40.800 0.027 0.000 1.201 33 D HN 0.424 nan 8.370 nan 0.000 0.433 34 G N 1.662 110.299 108.800 -0.273 0.000 2.924 34 G HA2 0.177 4.136 3.960 -0.001 0.000 0.273 34 G HA3 0.177 4.136 3.960 -0.001 0.000 0.273 34 G C -0.902 173.758 174.900 -0.399 0.000 0.734 34 G CA -0.544 44.392 45.100 -0.274 0.000 2.065 34 G HN 0.361 nan 8.290 nan 0.000 0.580 35 W N 0.635 121.944 121.300 0.014 0.000 2.529 35 W HA 0.519 5.178 4.660 -0.001 0.000 0.321 35 W C 0.230 176.765 176.519 0.027 0.000 1.047 35 W CA -1.272 56.088 57.345 0.025 0.000 1.216 35 W CB 1.764 31.237 29.460 0.022 0.000 1.357 35 W HN 0.003 nan 8.180 nan 0.000 0.489 36 K N 2.336 122.907 120.400 0.285 0.000 2.276 36 K HA 0.516 4.835 4.320 -0.001 0.000 0.285 36 K C -1.034 175.675 176.600 0.182 0.000 1.062 36 K CA -0.345 56.052 56.287 0.183 0.000 0.918 36 K CB 0.999 33.581 32.500 0.137 0.000 1.055 36 K HN 0.356 nan 8.250 nan 0.000 0.477 37 V N 4.394 124.387 119.914 0.132 0.000 2.823 37 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 37 V C -1.504 174.629 176.094 0.066 0.000 1.072 37 V CA -0.608 61.747 62.300 0.092 0.000 0.937 37 V CB 1.743 33.609 31.823 0.072 0.000 1.013 37 V HN 0.950 nan 8.190 nan 0.000 0.430 38 C N 6.305 125.638 119.300 0.056 0.000 2.888 38 C HA 0.825 5.285 4.460 -0.001 0.000 0.308 38 C C -1.411 173.581 174.990 0.005 0.000 1.213 38 C CA -0.600 58.448 59.018 0.051 0.000 1.461 38 C CB 0.946 28.750 27.740 0.106 0.000 1.934 38 C HN 0.976 nan 8.230 nan 0.000 0.474 39 L N 4.029 125.206 121.223 -0.078 0.000 2.409 39 L HA 0.907 5.246 4.340 -0.001 0.000 0.262 39 L C 0.331 176.926 176.870 -0.457 0.000 0.992 39 L CA 0.021 54.714 54.840 -0.244 0.000 0.817 39 L CB 2.345 44.302 42.059 -0.171 0.000 1.350 39 L HN 0.990 nan 8.230 nan 0.000 0.411 40 G N 1.151 109.359 108.800 -0.987 0.000 2.550 40 G HA2 0.586 4.545 3.960 -0.001 0.000 0.293 40 G HA3 0.586 4.545 3.960 -0.001 0.000 0.293 40 G C -2.100 172.204 174.900 -0.995 0.000 1.402 40 G CA -0.602 43.857 45.100 -1.069 0.000 0.784 40 G HN 0.361 nan 8.290 nan 0.000 0.482 41 K N -0.718 119.446 120.400 -0.394 0.000 2.482 41 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 41 K C -1.725 174.938 176.600 0.105 0.000 0.936 41 K CA -0.861 55.363 56.287 -0.104 0.000 0.791 41 K CB 2.976 35.424 32.500 -0.087 0.000 1.213 41 K HN 0.538 nan 8.250 nan 0.000 0.428 42 V N 1.575 121.585 119.914 0.160 0.000 2.655 42 V HA 0.693 4.813 4.120 -0.001 0.000 0.301 42 V C -1.021 175.093 176.094 0.033 0.000 1.082 42 V CA -0.251 62.115 62.300 0.109 0.000 0.899 42 V CB 1.719 33.623 31.823 0.135 0.000 1.014 42 V HN 0.837 nan 8.190 nan 0.000 0.429 43 G N 3.491 112.288 108.800 -0.004 0.000 2.388 43 G HA2 0.720 4.679 3.960 -0.001 0.000 0.330 43 G HA3 0.720 4.679 3.960 -0.001 0.000 0.330 43 G C -0.785 174.086 174.900 -0.048 0.000 1.142 43 G CA -0.174 44.907 45.100 -0.031 0.000 0.908 43 G HN 1.203 nan 8.290 nan 0.000 0.473 44 S N 0.635 116.296 115.700 -0.065 0.000 2.565 44 S HA 0.329 4.799 4.470 -0.001 0.000 0.274 44 S C 0.445 174.996 174.600 -0.081 0.000 1.144 44 S CA -0.454 57.696 58.200 -0.084 0.000 0.849 44 S CB 1.173 64.298 63.200 -0.125 0.000 1.103 44 S HN 0.894 nan 8.310 nan 0.000 0.455 45 M N 0.773 120.328 119.600 -0.075 0.000 2.431 45 M HA 0.518 4.997 4.480 -0.001 0.000 0.237 45 M C -0.751 175.509 176.300 -0.066 0.000 1.130 45 M CA 0.020 55.283 55.300 -0.061 0.000 1.002 45 M CB -0.081 32.495 32.600 -0.040 0.000 1.524 45 M HN 0.197 nan 8.290 nan 0.000 0.482 46 D N 1.400 121.730 120.400 -0.117 0.000 2.505 46 D HA 0.434 5.073 4.640 -0.001 0.000 0.249 46 D C 0.396 176.578 176.300 -0.197 0.000 1.082 46 D CA -0.143 53.763 54.000 -0.156 0.000 0.839 46 D CB 2.288 42.888 40.800 -0.333 0.000 1.317 46 D HN 0.187 nan 8.370 nan 0.000 0.497 47 A N 2.162 124.920 122.820 -0.103 0.000 2.015 47 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 47 A C 1.596 179.120 177.584 -0.100 0.000 1.163 47 A CA 1.415 53.392 52.037 -0.100 0.000 0.646 47 A CB -0.829 18.131 19.000 -0.067 0.000 0.806 47 A HN 0.771 nan 8.150 nan 0.000 0.448 48 H N -1.270 117.765 119.070 -0.059 0.000 2.495 48 H HA 0.137 4.693 4.556 -0.001 0.000 0.287 48 H C 1.618 176.917 175.328 -0.049 0.000 1.033 48 H CA 1.572 57.592 56.048 -0.046 0.000 1.307 48 H CB -0.125 29.624 29.762 -0.022 0.000 1.401 48 H HN 0.403 nan 8.280 nan 0.000 0.555 49 K N 0.396 120.503 120.400 -0.489 0.000 2.243 49 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 49 K C 1.883 178.374 176.600 -0.180 0.000 1.051 49 K CA 0.754 56.860 56.287 -0.302 0.000 0.970 49 K CB 0.388 32.685 32.500 -0.339 0.000 0.755 49 K HN 0.160 nan 8.250 nan 0.000 0.465 50 V N 1.658 121.459 119.914 -0.188 0.000 2.307 50 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 50 V C 2.091 178.040 176.094 -0.242 0.000 1.045 50 V CA 1.585 63.771 62.300 -0.190 0.000 1.024 50 V CB -0.340 31.378 31.823 -0.174 0.000 0.651 50 V HN 0.224 nan 8.190 nan 0.000 0.449 51 I N 0.818 121.271 120.570 -0.195 0.000 2.226 51 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 51 I C 2.649 178.682 176.117 -0.140 0.000 1.100 51 I CA 1.574 62.761 61.300 -0.189 0.000 1.374 51 I CB -0.652 37.261 38.000 -0.146 0.000 1.057 51 I HN 0.258 nan 8.210 nan 0.000 0.413 52 A N 0.706 123.478 122.820 -0.080 0.000 1.930 52 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 52 A C 2.518 180.066 177.584 -0.060 0.000 1.175 52 A CA 1.674 53.690 52.037 -0.035 0.000 0.627 52 A CB -0.749 18.260 19.000 0.014 0.000 0.815 52 A HN 0.423 nan 8.150 nan 0.000 0.443 53 A N -0.362 122.396 122.820 -0.104 0.000 2.014 53 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 53 A C 2.035 179.514 177.584 -0.175 0.000 1.163 53 A CA 1.323 53.318 52.037 -0.071 0.000 0.652 53 A CB -0.469 18.519 19.000 -0.020 0.000 0.808 53 A HN 0.493 nan 8.150 nan 0.000 0.449 54 I N -1.067 119.246 120.570 -0.428 0.000 2.333 54 I HA -0.150 4.019 4.170 -0.001 0.000 0.246 54 I C 2.475 178.481 176.117 -0.185 0.000 1.106 54 I CA 1.284 62.248 61.300 -0.560 0.000 1.411 54 I CB -0.211 37.374 38.000 -0.691 0.000 1.082 54 I HN 0.457 nan 8.210 nan 0.000 0.420 55 E N 0.781 120.910 120.200 -0.119 0.000 2.051 55 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 55 E C 2.056 178.659 176.600 0.006 0.000 0.991 55 E CA 1.995 58.375 56.400 -0.033 0.000 0.799 55 E CB 0.090 29.788 29.700 -0.003 0.000 0.748 55 E HN 0.387 nan 8.360 nan 0.000 0.449 56 T N 0.646 115.206 114.554 0.011 0.000 2.708 56 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 56 T C 1.892 176.629 174.700 0.061 0.000 1.037 56 T CA 1.321 63.443 62.100 0.037 0.000 1.146 56 T CB -0.315 68.576 68.868 0.038 0.000 0.865 56 T HN 0.315 nan 8.240 nan 0.000 0.435 57 A N 1.368 124.245 122.820 0.096 0.000 1.933 57 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 57 A C 2.585 180.244 177.584 0.125 0.000 1.175 57 A CA 1.847 53.975 52.037 0.152 0.000 0.628 57 A CB -0.733 18.466 19.000 0.331 0.000 0.814 57 A HN 0.446 nan 8.150 nan 0.000 0.444 58 S N -0.545 115.216 115.700 0.101 0.000 2.406 58 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 58 S C 1.916 176.552 174.600 0.061 0.000 1.020 58 S CA 1.358 59.606 58.200 0.081 0.000 0.965 58 S CB -0.112 63.122 63.200 0.056 0.000 0.798 58 S HN 0.612 nan 8.310 nan 0.000 0.488 59 K N 1.437 121.869 120.400 0.052 0.000 2.062 59 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 59 K C 2.738 179.365 176.600 0.045 0.000 1.051 59 K CA 1.353 57.667 56.287 0.045 0.000 0.941 59 K CB -0.255 32.269 32.500 0.041 0.000 0.719 59 K HN 0.320 nan 8.250 nan 0.000 0.440 60 K N 1.276 121.705 120.400 0.048 0.000 2.057 60 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 60 K C 1.606 178.231 176.600 0.043 0.000 1.049 60 K CA 1.727 58.040 56.287 0.043 0.000 0.931 60 K CB -0.840 31.688 32.500 0.045 0.000 0.714 60 K HN 0.431 nan 8.250 nan 0.000 0.440 61 S N -1.438 114.292 115.700 0.051 0.000 2.598 61 S HA 0.453 4.922 4.470 -0.001 0.000 0.267 61 S C 1.739 176.368 174.600 0.049 0.000 1.189 61 S CA -0.041 58.189 58.200 0.049 0.000 1.010 61 S CB 0.813 64.046 63.200 0.056 0.000 1.084 61 S HN 0.492 nan 8.310 nan 0.000 0.541 62 G N -0.582 108.248 108.800 0.051 0.000 2.744 62 G HA2 0.103 4.062 3.960 -0.001 0.000 0.211 62 G HA3 0.103 4.062 3.960 -0.001 0.000 0.211 62 G C 1.046 175.981 174.900 0.058 0.000 1.143 62 G CA 0.410 45.540 45.100 0.050 0.000 0.788 62 G HN 0.467 nan 8.290 nan 0.000 0.534 63 V N 1.479 121.433 119.914 0.066 0.000 2.214 63 V HA -0.057 4.062 4.120 -0.001 0.000 0.245 63 V C 1.542 177.674 176.094 0.064 0.000 1.047 63 V CA 1.985 64.331 62.300 0.075 0.000 0.998 63 V CB -0.649 31.224 31.823 0.082 0.000 0.633 63 V HN 0.543 nan 8.190 nan 0.000 0.446 64 I N -2.362 118.240 120.570 0.053 0.000 2.910 64 I HA 0.480 4.649 4.170 -0.001 0.000 0.310 64 I C -0.112 176.028 176.117 0.037 0.000 1.043 64 I CA -0.955 60.370 61.300 0.042 0.000 1.053 64 I CB 1.360 39.381 38.000 0.035 0.000 1.242 64 I HN 0.094 nan 8.210 nan 0.000 0.452 65 Q N 1.961 121.780 119.800 0.032 0.000 2.286 65 Q HA 0.052 4.391 4.340 -0.001 0.000 0.290 65 Q C 1.158 177.179 176.000 0.035 0.000 1.049 65 Q CA 0.464 56.285 55.803 0.031 0.000 0.923 65 Q CB 1.001 29.756 28.738 0.027 0.000 1.183 65 Q HN 0.898 nan 8.270 nan 0.000 0.383 66 S N 0.656 116.377 115.700 0.035 0.000 2.453 66 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 66 S C 0.732 175.356 174.600 0.040 0.000 1.005 66 S CA 0.720 58.942 58.200 0.036 0.000 0.949 66 S CB 0.022 63.241 63.200 0.032 0.000 0.774 66 S HN 0.667 nan 8.310 nan 0.000 0.510 67 E N 0.171 120.394 120.200 0.038 0.000 2.249 67 E HA 0.643 4.992 4.350 -0.001 0.000 0.263 67 E C 0.404 177.035 176.600 0.051 0.000 0.950 67 E CA -0.718 55.706 56.400 0.041 0.000 0.827 67 E CB 0.405 30.123 29.700 0.031 0.000 1.220 67 E HN 1.526 nan 8.360 nan 0.000 0.411 68 G N -1.135 107.703 108.800 0.063 0.000 2.795 68 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.664 68 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.664 68 G C 0.130 175.121 174.900 0.152 0.000 1.381 68 G CA 0.416 45.568 45.100 0.087 0.000 0.853 68 G HN 1.695 nan 8.290 nan 0.000 0.545 69 Y N 0.500 120.804 120.300 0.007 0.000 2.558 69 Y HA 0.247 4.796 4.550 -0.001 0.000 0.273 69 Y C 2.808 178.730 175.900 0.037 0.000 1.100 69 Y CA 1.564 59.674 58.100 0.017 0.000 1.276 69 Y CB -0.249 38.211 38.460 0.000 0.000 1.196 69 Y HN 0.738 nan 8.280 nan 0.000 0.527 70 R N 0.893 121.339 120.500 -0.090 0.000 2.115 70 R HA -0.225 4.115 4.340 -0.001 0.000 0.239 70 R C 1.761 177.972 176.300 -0.147 0.000 1.133 70 R CA 2.618 58.612 56.100 -0.175 0.000 0.935 70 R CB -0.300 29.952 30.300 -0.080 0.000 0.853 70 R HN 0.456 nan 8.270 nan 0.000 0.433 71 E N -0.354 119.803 120.200 -0.071 0.000 2.216 71 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 71 E C 1.843 178.426 176.600 -0.029 0.000 0.988 71 E CA 0.962 57.336 56.400 -0.043 0.000 0.834 71 E CB 0.182 29.875 29.700 -0.012 0.000 0.772 71 E HN 0.337 nan 8.360 nan 0.000 0.479 72 S N 0.031 115.716 115.700 -0.025 0.000 2.515 72 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 72 S C 1.543 176.133 174.600 -0.016 0.000 0.987 72 S CA 0.477 58.684 58.200 0.012 0.000 0.936 72 S CB -0.144 63.107 63.200 0.085 0.000 0.766 72 S HN 0.373 nan 8.310 nan 0.000 0.528 73 H N 0.959 119.885 119.070 -0.241 0.000 2.418 73 H HA 0.263 4.818 4.556 -0.001 0.000 0.300 73 H C 2.197 177.543 175.328 0.030 0.000 1.041 73 H CA 1.064 56.999 56.048 -0.189 0.000 1.364 73 H CB -0.115 29.354 29.762 -0.488 0.000 1.439 73 H HN 0.381 nan 8.280 nan 0.000 0.540 74 A N 1.261 124.088 122.820 0.011 0.000 1.933 74 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 74 A C 2.392 179.960 177.584 -0.027 0.000 1.175 74 A CA 1.246 53.246 52.037 -0.062 0.000 0.628 74 A CB -0.652 18.266 19.000 -0.137 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 L N -2.032 119.184 121.223 -0.012 0.000 2.156 75 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 75 L C 2.199 179.045 176.870 -0.041 0.000 1.095 75 L CA 1.788 56.618 54.840 -0.016 0.000 0.770 75 L CB -0.713 41.343 42.059 -0.004 0.000 0.914 75 L HN 0.509 nan 8.230 nan 0.000 0.439 76 Y N -0.829 119.376 120.300 -0.157 0.000 2.163 76 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 76 Y C 2.664 178.396 175.900 -0.281 0.000 1.136 76 Y CA 2.066 60.024 58.100 -0.237 0.000 1.147 76 Y CB -0.179 38.082 38.460 -0.332 0.000 0.987 76 Y HN 0.320 nan 8.280 nan 0.000 0.509 77 H N -0.905 118.095 119.070 -0.117 0.000 2.395 77 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 77 H C 2.312 177.579 175.328 -0.102 0.000 1.070 77 H CA 1.079 57.056 56.048 -0.118 0.000 1.356 77 H CB -0.393 29.290 29.762 -0.132 0.000 1.401 77 H HN 0.497 nan 8.280 nan 0.000 0.524 78 A N 0.720 123.549 122.820 0.016 0.000 1.902 78 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 78 A C 2.581 180.134 177.584 -0.052 0.000 1.181 78 A CA 2.103 54.144 52.037 0.007 0.000 0.623 78 A CB -0.850 18.161 19.000 0.018 0.000 0.818 78 A HN 0.368 nan 8.150 nan 0.000 0.443 79 T N 0.031 114.501 114.554 -0.139 0.000 2.777 79 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 79 T C 1.968 176.539 174.700 -0.215 0.000 1.040 79 T CA 1.548 63.528 62.100 -0.200 0.000 1.141 79 T CB -0.259 68.439 68.868 -0.284 0.000 0.868 79 T HN 0.267 nan 8.240 nan 0.000 0.444 80 M N 1.412 120.837 119.600 -0.293 0.000 2.108 80 M HA -0.081 4.398 4.480 -0.001 0.000 0.261 80 M C 2.167 178.465 176.300 -0.003 0.000 1.066 80 M CA 1.551 56.717 55.300 -0.223 0.000 1.107 80 M CB -1.037 31.403 32.600 -0.266 0.000 1.356 80 M HN 0.407 nan 8.290 nan 0.000 0.406 81 E N -0.222 120.014 120.200 0.061 0.000 2.208 81 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 81 E C 2.027 178.698 176.600 0.118 0.000 0.988 81 E CA 0.983 57.477 56.400 0.157 0.000 0.828 81 E CB -0.066 29.701 29.700 0.111 0.000 0.763 81 E HN 0.496 nan 8.360 nan 0.000 0.478 82 A N 1.099 123.938 122.820 0.031 0.000 1.929 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 82 A C 2.124 179.701 177.584 -0.010 0.000 1.176 82 A CA 0.748 52.786 52.037 0.002 0.000 0.628 82 A CB -0.439 18.531 19.000 -0.050 0.000 0.816 82 A HN 0.131 nan 8.150 nan 0.000 0.444 83 L N -1.448 119.739 121.223 -0.060 0.000 2.275 83 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 83 L C 2.367 179.187 176.870 -0.083 0.000 1.119 83 L CA 1.123 55.900 54.840 -0.104 0.000 0.790 83 L CB -0.513 41.436 42.059 -0.183 0.000 0.919 83 L HN 0.504 nan 8.230 nan 0.000 0.443 84 H N -0.917 118.142 119.070 -0.018 0.000 2.387 84 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 84 H C 2.231 177.577 175.328 0.030 0.000 1.090 84 H CA 1.416 57.469 56.048 0.008 0.000 1.332 84 H CB -0.102 29.670 29.762 0.017 0.000 1.386 84 H HN 0.332 nan 8.280 nan 0.000 0.516 85 G N -0.453 108.445 108.800 0.164 0.000 2.408 85 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 85 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 85 G C 1.710 176.684 174.900 0.122 0.000 1.150 85 G CA 0.971 46.160 45.100 0.148 0.000 0.776 85 G HN 0.264 nan 8.290 nan 0.000 0.542 86 V N 1.490 121.444 119.914 0.067 0.000 2.453 86 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 86 V C 3.194 179.302 176.094 0.023 0.000 1.048 86 V CA 2.370 64.690 62.300 0.034 0.000 1.049 86 V CB -0.439 31.370 31.823 -0.023 0.000 0.672 86 V HN 0.640 nan 8.190 nan 0.000 0.457 87 T N -2.577 111.982 114.554 0.007 0.000 2.953 87 T HA 0.037 4.386 4.350 -0.001 0.000 0.247 87 T C 0.883 175.603 174.700 0.035 0.000 1.029 87 T CA 0.077 62.173 62.100 -0.005 0.000 1.144 87 T CB -0.111 68.721 68.868 -0.059 0.000 0.870 87 T HN 0.368 nan 8.240 nan 0.000 0.446 88 R N 1.531 122.073 120.500 0.069 0.000 2.855 88 R HA -0.039 4.301 4.340 -0.001 0.000 0.288 88 R C 0.945 177.293 176.300 0.079 0.000 0.942 88 R CA 0.147 56.303 56.100 0.092 0.000 0.705 88 R CB -1.852 28.502 30.300 0.089 0.000 1.791 88 R HN 0.958 nan 8.270 nan 0.000 0.478 89 G N -0.236 108.626 108.800 0.103 0.000 3.102 89 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.200 89 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.200 89 G C -0.731 174.208 174.900 0.066 0.000 1.685 89 G CA -0.091 45.060 45.100 0.084 0.000 1.299 89 G HN 0.300 nan 8.290 nan 0.000 0.576 90 E N 0.788 121.007 120.200 0.030 0.000 2.165 90 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 90 E C -0.291 176.289 176.600 -0.034 0.000 0.889 90 E CA -0.703 55.699 56.400 0.004 0.000 0.756 90 E CB 1.615 31.319 29.700 0.007 0.000 1.131 90 E HN 0.441 nan 8.360 nan 0.000 0.411 91 M N 4.799 124.354 119.600 -0.075 0.000 3.709 91 M HA 0.167 4.646 4.480 -0.001 0.000 0.197 91 M C -1.265 174.992 176.300 -0.071 0.000 1.511 91 M CA 0.315 55.544 55.300 -0.118 0.000 1.688 91 M CB -0.511 31.971 32.600 -0.195 0.000 1.109 91 M HN 0.306 nan 8.290 nan 0.000 0.561 92 L N 1.101 122.294 121.223 -0.049 0.000 2.422 92 L HA 0.487 4.826 4.340 -0.001 0.000 0.264 92 L C -0.279 176.570 176.870 -0.034 0.000 0.984 92 L CA -0.701 54.120 54.840 -0.032 0.000 0.819 92 L CB 2.240 44.289 42.059 -0.017 0.000 1.330 92 L HN 0.458 nan 8.230 nan 0.000 0.410 93 L N 0.740 121.944 121.223 -0.031 0.000 3.414 93 L HA 0.367 4.706 4.340 -0.001 0.000 0.172 93 L C 2.101 178.954 176.870 -0.028 0.000 1.268 93 L CA 0.684 55.502 54.840 -0.038 0.000 0.871 93 L CB -0.652 41.375 42.059 -0.053 0.000 1.470 93 L HN 0.789 nan 8.230 nan 0.000 0.600 94 G N 0.250 109.036 108.800 -0.023 0.000 2.432 94 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 94 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 94 G C 1.631 176.527 174.900 -0.007 0.000 1.135 94 G CA 1.164 46.255 45.100 -0.015 0.000 0.767 94 G HN 0.462 nan 8.290 nan 0.000 0.550 95 S N -0.322 115.376 115.700 -0.003 0.000 2.522 95 S HA 0.218 4.687 4.470 -0.001 0.000 0.227 95 S C 1.562 176.160 174.600 -0.003 0.000 0.986 95 S CA 0.252 58.452 58.200 -0.001 0.000 0.929 95 S CB -0.006 63.196 63.200 0.003 0.000 0.769 95 S HN 0.233 nan 8.310 nan 0.000 0.529 96 L N 1.025 122.243 121.223 -0.007 0.000 3.066 96 L HA 0.443 4.782 4.340 -0.001 0.000 0.265 96 L C -0.034 176.830 176.870 -0.010 0.000 1.232 96 L CA -0.403 54.433 54.840 -0.007 0.000 1.031 96 L CB 0.319 42.374 42.059 -0.007 0.000 1.379 96 L HN 0.223 nan 8.230 nan 0.000 0.563 97 L N 1.803 123.019 121.223 -0.011 0.000 3.677 97 L HA -0.254 4.086 4.340 -0.001 0.000 0.464 97 L C 0.223 177.080 176.870 -0.022 0.000 1.278 97 L CA 1.119 55.950 54.840 -0.014 0.000 0.806 97 L CB -0.903 41.150 42.059 -0.009 0.000 1.610 97 L HN 0.643 nan 8.230 nan 0.000 0.867 98 R N -1.577 118.905 120.500 -0.029 0.000 2.781 98 R HA 0.909 5.248 4.340 -0.001 0.000 0.269 98 R C -0.734 175.536 176.300 -0.049 0.000 1.025 98 R CA -0.394 55.681 56.100 -0.043 0.000 0.914 98 R CB 2.023 32.293 30.300 -0.050 0.000 1.236 98 R HN 0.083 nan 8.270 nan 0.000 0.465 99 T N 0.066 114.583 114.554 -0.062 0.000 2.883 99 T HA 0.568 4.918 4.350 -0.001 0.000 0.301 99 T C -1.237 173.416 174.700 -0.079 0.000 1.158 99 T CA -0.504 61.557 62.100 -0.065 0.000 1.007 99 T CB 1.825 70.660 68.868 -0.056 0.000 1.186 99 T HN 0.685 nan 8.240 nan 0.000 0.499 100 V N 0.340 120.207 119.914 -0.078 0.000 2.715 100 V HA 0.996 5.115 4.120 -0.001 0.000 0.310 100 V C 0.320 176.368 176.094 -0.076 0.000 1.054 100 V CA -0.661 61.588 62.300 -0.085 0.000 0.928 100 V CB 1.696 33.468 31.823 -0.084 0.000 1.007 100 V HN 1.152 nan 8.190 nan 0.000 0.437 101 G N 3.552 112.300 108.800 -0.086 0.000 4.160 101 G HA2 0.589 4.548 3.960 -0.001 0.000 0.341 101 G HA3 0.589 4.548 3.960 -0.001 0.000 0.341 101 G C -0.737 174.113 174.900 -0.083 0.000 1.510 101 G CA -0.432 44.624 45.100 -0.074 0.000 1.011 101 G HN 0.678 nan 8.290 nan 0.000 0.491 102 L N 0.757 121.952 121.223 -0.046 0.000 2.379 102 L HA 0.648 4.987 4.340 -0.001 0.000 0.269 102 L C 0.589 177.476 176.870 0.029 0.000 1.084 102 L CA -0.996 53.830 54.840 -0.024 0.000 0.802 102 L CB 1.826 43.892 42.059 0.011 0.000 1.175 102 L HN 0.317 nan 8.230 nan 0.000 0.448 103 R N 2.109 122.624 120.500 0.025 0.000 2.599 103 R HA 0.605 4.944 4.340 -0.001 0.000 0.295 103 R C -1.537 174.798 176.300 0.057 0.000 0.963 103 R CA -0.536 55.559 56.100 -0.007 0.000 0.883 103 R CB 1.428 31.724 30.300 -0.007 0.000 1.171 103 R HN 0.482 nan 8.270 nan 0.000 0.450 104 F N 1.118 121.046 119.950 -0.036 0.000 2.577 104 F HA 0.880 5.406 4.527 -0.001 0.000 0.318 104 F C -1.310 174.463 175.800 -0.045 0.000 1.065 104 F CA -1.177 56.791 58.000 -0.054 0.000 0.929 104 F CB 1.875 40.837 39.000 -0.064 0.000 1.237 104 F HN 0.520 nan 8.300 nan 0.000 0.468 105 A N 1.927 124.837 122.820 0.148 0.000 2.371 105 A HA 0.781 5.100 4.320 -0.001 0.000 0.311 105 A C -1.721 175.933 177.584 0.116 0.000 1.068 105 A CA -0.854 51.226 52.037 0.071 0.000 0.744 105 A CB 1.628 20.618 19.000 -0.016 0.000 1.239 105 A HN 0.824 nan 8.150 nan 0.000 0.435 106 V N 3.879 123.862 119.914 0.116 0.000 2.349 106 V HA 0.355 4.474 4.120 -0.001 0.000 0.284 106 V C -0.262 175.868 176.094 0.061 0.000 1.014 106 V CA -0.237 62.119 62.300 0.093 0.000 0.826 106 V CB 0.946 32.842 31.823 0.122 0.000 1.009 106 V HN 0.799 nan 8.190 nan 0.000 0.431 107 L N 5.088 126.328 121.223 0.028 0.000 2.322 107 L HA 0.696 5.035 4.340 -0.001 0.000 0.279 107 L C 0.073 177.031 176.870 0.148 0.000 1.036 107 L CA -0.504 54.348 54.840 0.020 0.000 0.807 107 L CB 1.792 43.736 42.059 -0.192 0.000 1.226 107 L HN 0.597 nan 8.230 nan 0.000 0.433 108 R N 1.937 122.611 120.500 0.290 0.000 2.574 108 R HA 0.724 5.064 4.340 -0.001 0.000 0.288 108 R C -0.813 175.805 176.300 0.531 0.000 1.004 108 R CA -0.209 56.103 56.100 0.353 0.000 0.895 108 R CB 2.191 32.621 30.300 0.217 0.000 1.191 108 R HN 0.829 nan 8.270 nan 0.000 0.444 109 G N 1.891 110.982 108.800 0.485 0.000 2.343 109 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.289 109 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.289 109 G C -1.957 173.107 174.900 0.273 0.000 1.295 109 G CA -0.879 44.345 45.100 0.208 0.000 0.869 109 G HN 0.473 nan 8.290 nan 0.000 0.522 110 N N 1.248 119.950 118.700 0.003 0.000 2.457 110 N HA 0.540 5.279 4.740 -0.001 0.000 0.250 110 N C -1.578 173.975 175.510 0.072 0.000 0.982 110 N CA -2.137 51.009 53.050 0.160 0.000 0.941 110 N CB 2.039 40.597 38.487 0.118 0.000 1.120 110 N HN 0.179 nan 8.380 nan 0.000 0.505 111 P HA 0.122 nan 4.420 nan 0.000 0.261 111 P C -0.604 176.556 177.300 -0.234 0.000 1.268 111 P CA 0.298 63.401 63.100 0.004 0.000 0.833 111 P CB 0.069 31.693 31.700 -0.127 0.000 1.231 112 Y N -0.460 119.830 120.300 -0.017 0.000 2.545 112 Y HA 0.464 5.013 4.550 -0.001 0.000 0.324 112 Y C 2.462 178.376 175.900 0.023 0.000 1.220 112 Y CA -0.072 58.011 58.100 -0.028 0.000 1.290 112 Y CB 0.138 38.553 38.460 -0.076 0.000 1.355 112 Y HN -0.246 nan 8.280 nan 0.000 0.516 113 E N 0.358 120.690 120.200 0.221 0.000 2.001 113 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 113 E C 1.046 177.714 176.600 0.112 0.000 0.994 113 E CA 1.412 57.898 56.400 0.143 0.000 0.815 113 E CB -1.043 28.724 29.700 0.112 0.000 0.770 113 E HN 0.571 nan 8.360 nan 0.000 0.453 114 S N 0.101 115.862 115.700 0.103 0.000 2.603 114 S HA 0.337 4.806 4.470 -0.001 0.000 0.268 114 S C 0.388 175.036 174.600 0.080 0.000 1.317 114 S CA 0.126 58.368 58.200 0.071 0.000 1.012 114 S CB 1.499 64.730 63.200 0.050 0.000 0.926 114 S HN 0.317 nan 8.310 nan 0.000 0.539 115 E N 0.462 120.695 120.200 0.055 0.000 2.474 115 E HA 0.327 4.676 4.350 -0.001 0.000 0.195 115 E C 1.567 178.199 176.600 0.054 0.000 1.039 115 E CA 0.440 56.871 56.400 0.053 0.000 0.881 115 E CB -0.105 29.610 29.700 0.025 0.000 0.970 115 E HN 0.761 nan 8.360 nan 0.000 0.486 116 A N 0.262 123.110 122.820 0.047 0.000 2.167 116 A HA -0.050 4.269 4.320 -0.001 0.000 0.214 116 A C 1.868 179.484 177.584 0.054 0.000 1.151 116 A CA 0.747 52.806 52.037 0.037 0.000 0.735 116 A CB -0.033 18.980 19.000 0.021 0.000 0.802 116 A HN 0.068 nan 8.150 nan 0.000 0.467 117 E N -0.549 119.704 120.200 0.088 0.000 2.158 117 E HA 0.293 4.643 4.350 -0.001 0.000 0.191 117 E C 1.204 177.968 176.600 0.274 0.000 0.982 117 E CA 0.976 57.464 56.400 0.147 0.000 0.823 117 E CB -0.169 29.583 29.700 0.086 0.000 0.766 117 E HN 0.764 nan 8.360 nan 0.000 0.468 118 G N 0.230 109.165 108.800 0.225 0.000 2.782 118 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.228 118 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.228 118 G C -0.977 174.123 174.900 0.333 0.000 1.372 118 G CA -0.305 44.911 45.100 0.194 0.000 0.862 118 G HN 0.169 nan 8.290 nan 0.000 0.547 119 D N -0.121 120.407 120.400 0.213 0.000 2.389 119 D HA 0.482 5.121 4.640 -0.001 0.000 0.247 119 D C -0.001 176.477 176.300 0.297 0.000 1.128 119 D CA 0.621 54.782 54.000 0.268 0.000 0.884 119 D CB 0.427 41.316 40.800 0.149 0.000 1.194 119 D HN 0.423 nan 8.370 nan 0.000 0.441 120 W N 1.520 122.954 121.300 0.224 0.000 2.736 120 W HA 0.595 5.254 4.660 -0.001 0.000 0.355 120 W C -0.122 176.513 176.519 0.193 0.000 1.102 120 W CA -0.818 56.664 57.345 0.229 0.000 1.164 120 W CB 1.028 30.674 29.460 0.311 0.000 1.422 120 W HN 0.124 nan 8.180 nan 0.000 0.572 121 I N 1.862 122.639 120.570 0.345 0.000 2.569 121 I HA 0.733 4.902 4.170 -0.001 0.000 0.296 121 I C -0.885 175.346 176.117 0.189 0.000 1.028 121 I CA -0.887 60.543 61.300 0.216 0.000 1.082 121 I CB 1.426 39.494 38.000 0.114 0.000 1.264 121 I HN 0.478 nan 8.210 nan 0.000 0.429 122 A N 7.131 130.025 122.820 0.122 0.000 2.363 122 A HA 0.616 4.936 4.320 -0.001 0.000 0.296 122 A C -1.255 176.351 177.584 0.036 0.000 1.237 122 A CA -0.443 51.639 52.037 0.075 0.000 0.773 122 A CB 1.027 20.048 19.000 0.034 0.000 1.153 122 A HN 0.403 nan 8.150 nan 0.000 0.473 123 V N 2.907 122.835 119.914 0.024 0.000 2.368 123 V HA 0.361 4.480 4.120 -0.001 0.000 0.266 123 V C 0.345 176.426 176.094 -0.022 0.000 1.045 123 V CA 0.080 62.378 62.300 -0.004 0.000 0.899 123 V CB 0.796 32.591 31.823 -0.047 0.000 1.006 123 V HN 0.838 nan 8.190 nan 0.000 0.470 124 S N 6.351 122.036 115.700 -0.024 0.000 2.501 124 S HA 0.809 5.278 4.470 -0.001 0.000 0.301 124 S C -0.548 173.988 174.600 -0.106 0.000 1.096 124 S CA -0.580 57.563 58.200 -0.096 0.000 1.063 124 S CB 1.435 64.576 63.200 -0.099 0.000 1.042 124 S HN 0.512 nan 8.310 nan 0.000 0.494 125 L N 3.104 124.176 121.223 -0.253 0.000 2.410 125 L HA 0.612 4.951 4.340 -0.001 0.000 0.270 125 L C -1.298 175.378 176.870 -0.324 0.000 0.983 125 L CA -0.817 53.912 54.840 -0.184 0.000 0.822 125 L CB 1.615 43.598 42.059 -0.127 0.000 1.285 125 L HN 0.756 nan 8.230 nan 0.000 0.409 126 Y N 1.890 122.039 120.300 -0.252 0.000 2.504 126 Y HA 0.818 5.367 4.550 -0.001 0.000 0.344 126 Y C -0.105 175.781 175.900 -0.024 0.000 1.023 126 Y CA 0.014 58.027 58.100 -0.144 0.000 1.020 126 Y CB 2.370 40.791 38.460 -0.064 0.000 1.282 126 Y HN 0.684 nan 8.280 nan 0.000 0.454 127 G N 1.788 110.097 108.800 -0.819 0.000 2.512 127 G HA2 0.396 4.355 3.960 -0.001 0.000 0.181 127 G HA3 0.396 4.355 3.960 -0.001 0.000 0.181 127 G C -1.189 173.425 174.900 -0.476 0.000 1.173 127 G CA -0.221 44.493 45.100 -0.644 0.000 0.988 127 G HN 0.980 nan 8.290 nan 0.000 0.485 128 T N -1.736 112.661 114.554 -0.262 0.000 2.916 128 T HA 0.784 5.133 4.350 -0.001 0.000 0.292 128 T C -0.870 173.734 174.700 -0.160 0.000 1.055 128 T CA -0.590 61.398 62.100 -0.186 0.000 1.009 128 T CB 2.296 71.077 68.868 -0.144 0.000 1.118 128 T HN 1.190 nan 8.240 nan 0.000 0.497 129 I N 0.546 120.999 120.570 -0.194 0.000 2.569 129 I HA 0.713 4.882 4.170 -0.001 0.000 0.290 129 I C -0.153 175.817 176.117 -0.245 0.000 1.088 129 I CA -0.068 61.112 61.300 -0.199 0.000 1.047 129 I CB 1.474 39.362 38.000 -0.187 0.000 1.237 129 I HN 1.205 nan 8.210 nan 0.000 0.421 130 G N 4.234 112.938 108.800 -0.160 0.000 2.340 130 G HA2 0.568 4.527 3.960 -0.001 0.000 0.299 130 G HA3 0.568 4.527 3.960 -0.001 0.000 0.299 130 G C -1.352 173.502 174.900 -0.077 0.000 1.291 130 G CA -0.226 44.797 45.100 -0.128 0.000 0.841 130 G HN 0.879 nan 8.290 nan 0.000 0.500 131 A N 0.200 122.988 122.820 -0.054 0.000 2.507 131 A HA 0.537 4.857 4.320 -0.001 0.000 0.235 131 A C -0.708 176.855 177.584 -0.036 0.000 1.070 131 A CA 0.296 52.311 52.037 -0.036 0.000 0.768 131 A CB -0.141 18.845 19.000 -0.024 0.000 1.011 131 A HN 0.358 nan 8.150 nan 0.000 0.502 132 P HA -0.126 nan 4.420 nan 0.000 0.217 132 P C 0.269 177.554 177.300 -0.024 0.000 1.148 132 P CA 0.883 63.967 63.100 -0.027 0.000 0.834 132 P CB -0.157 31.531 31.700 -0.020 0.000 0.783 133 I N -0.008 120.550 120.570 -0.021 0.000 2.576 133 I HA 0.016 4.186 4.170 -0.001 0.000 0.288 133 I C 1.159 177.262 176.117 -0.023 0.000 1.126 133 I CA -0.344 60.945 61.300 -0.018 0.000 1.362 133 I CB -1.368 36.624 38.000 -0.014 0.000 1.419 133 I HN -0.087 nan 8.210 nan 0.000 0.533 134 K N 4.445 124.831 120.400 -0.024 0.000 2.368 134 K HA 0.523 4.843 4.320 -0.001 0.000 0.282 134 K C 1.098 177.684 176.600 -0.022 0.000 1.035 134 K CA 0.115 56.386 56.287 -0.028 0.000 0.973 134 K CB 0.567 33.050 32.500 -0.028 0.000 0.957 134 K HN 1.001 nan 8.250 nan 0.000 0.474 135 G N 0.277 109.062 108.800 -0.025 0.000 2.617 135 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.197 135 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.197 135 G C 0.111 175.003 174.900 -0.013 0.000 1.017 135 G CA -0.142 44.949 45.100 -0.016 0.000 0.713 135 G HN 0.601 nan 8.290 nan 0.000 0.481 136 L N 3.077 124.289 121.223 -0.017 0.000 2.404 136 L HA 0.468 4.807 4.340 -0.001 0.000 0.277 136 L C 0.413 177.265 176.870 -0.031 0.000 1.184 136 L CA 0.758 55.590 54.840 -0.014 0.000 1.013 136 L CB -0.939 41.112 42.059 -0.012 0.000 1.318 136 L HN 0.737 nan 8.230 nan 0.000 0.435 137 E N 1.669 121.852 120.200 -0.028 0.000 2.380 137 E HA 0.411 4.760 4.350 -0.001 0.000 0.281 137 E C -1.437 175.152 176.600 -0.018 0.000 0.999 137 E CA -0.870 55.482 56.400 -0.080 0.000 0.800 137 E CB 1.498 31.142 29.700 -0.092 0.000 1.228 137 E HN 0.492 nan 8.360 nan 0.000 0.436 138 H N -0.306 118.759 119.070 -0.008 0.000 2.710 138 H HA 0.537 5.092 4.556 -0.001 0.000 0.361 138 H C -0.621 174.702 175.328 -0.008 0.000 1.175 138 H CA -1.026 55.022 56.048 -0.000 0.000 1.206 138 H CB 0.977 30.744 29.762 0.009 0.000 1.750 138 H HN 0.492 nan 8.280 nan 0.000 0.553 139 E N 0.052 120.355 120.200 0.172 0.000 2.418 139 E HA 0.235 4.584 4.350 -0.001 0.000 0.261 139 E C -0.445 176.253 176.600 0.165 0.000 1.070 139 E CA 0.231 56.689 56.400 0.096 0.000 0.931 139 E CB 0.741 30.547 29.700 0.177 0.000 0.954 139 E HN 0.580 nan 8.360 nan 0.000 0.439 140 T N 1.671 116.267 114.554 0.070 0.000 2.903 140 T HA 0.624 4.973 4.350 -0.001 0.000 0.299 140 T C -1.910 172.941 174.700 0.251 0.000 1.093 140 T CA -0.555 61.622 62.100 0.129 0.000 1.002 140 T CB 0.534 69.412 68.868 0.016 0.000 1.127 140 T HN 0.360 nan 8.240 nan 0.000 0.488 141 F N 0.964 120.968 119.950 0.090 0.000 2.650 141 F HA 0.633 5.159 4.527 -0.001 0.000 0.310 141 F C -0.458 175.395 175.800 0.088 0.000 1.112 141 F CA -0.060 58.020 58.000 0.133 0.000 0.986 141 F CB 2.094 41.193 39.000 0.166 0.000 1.285 141 F HN 0.847 nan 8.300 nan 0.000 0.440 142 G N 3.016 111.743 108.800 -0.122 0.000 2.768 142 G HA2 0.569 4.529 3.960 -0.001 0.000 0.297 142 G HA3 0.569 4.529 3.960 -0.001 0.000 0.297 142 G C -2.629 172.221 174.900 -0.084 0.000 1.430 142 G CA -0.670 44.435 45.100 0.008 0.000 1.030 142 G HN 0.611 nan 8.290 nan 0.000 0.553 143 V N 0.871 120.812 119.914 0.045 0.000 2.525 143 V HA 0.842 4.962 4.120 -0.001 0.000 0.299 143 V C 0.463 176.593 176.094 0.060 0.000 1.034 143 V CA -0.291 62.030 62.300 0.035 0.000 0.863 143 V CB 1.860 33.740 31.823 0.095 0.000 0.999 143 V HN 1.173 nan 8.190 nan 0.000 0.423 144 G N 4.747 113.573 108.800 0.043 0.000 2.544 144 G HA2 0.772 4.732 3.960 -0.001 0.000 0.313 144 G HA3 0.772 4.732 3.960 -0.001 0.000 0.313 144 G C -1.106 173.849 174.900 0.092 0.000 1.316 144 G CA -0.447 44.693 45.100 0.067 0.000 0.944 144 G HN 0.595 nan 8.290 nan 0.000 0.489 145 I N 2.303 122.958 120.570 0.141 0.000 2.406 145 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 145 I C -0.588 175.706 176.117 0.294 0.000 0.999 145 I CA -0.816 60.616 61.300 0.220 0.000 1.124 145 I CB 2.256 40.394 38.000 0.230 0.000 1.289 145 I HN 0.357 nan 8.210 nan 0.000 0.441 146 N N 3.889 122.764 118.700 0.292 0.000 2.329 146 N HA 0.287 5.026 4.740 -0.001 0.000 0.282 146 N C -0.978 174.528 175.510 -0.005 0.000 1.198 146 N CA -0.706 52.441 53.050 0.163 0.000 0.790 146 N CB 1.480 39.964 38.487 -0.005 0.000 1.579 146 N HN 0.502 nan 8.380 nan 0.000 0.475 147 H N 1.881 120.631 119.070 -0.532 0.000 2.803 147 H HA 0.348 4.903 4.556 -0.001 0.000 0.330 147 H C -0.149 174.912 175.328 -0.444 0.000 1.057 147 H CA -0.083 55.334 56.048 -1.052 0.000 1.458 147 H CB 0.779 29.662 29.762 -1.465 0.000 1.470 147 H HN 0.530 nan 8.280 nan 0.000 0.560 148 I N 0.000 120.378 120.570 -0.319 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 148 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494