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 2ei3_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAVIELGYMG ISVKDPDAWK SFATDMLGLQ VLDEGEKDRF YLRMDYWHHR DATA SEQUENCE IVVHHNGQDD LEYLGWRVAG KPEFEALGQK LIDAGYKIRI CDKVEAQERM DATA SEQUENCE VLGLMKTEDP GGNPTEIFWG PRIDMSNPFH PGRPLHGKFV TGDQGLGHCI DATA SEQUENCE VRQTDVAEAH KFYSLLGFRG DVEYRIPLPN GMTAELSFMH CNARDHSIAF DATA SEQUENCE GAMPAAKRLN HLMLEYTHME DLGYTHQQFV KNEIDIALQL GIHANDKALT DATA SEQUENCE FYGATPSGWL IEPGWRGATA IDEAEYYVGD IFGHGVEATG YGLDVKLS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.542 177.584 -0.071 0.000 1.274 5 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 5 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 6 A N 1.024 123.799 122.820 -0.075 0.000 2.586 6 A HA 0.796 5.121 4.320 0.008 0.000 0.290 6 A C -0.712 176.807 177.584 -0.109 0.000 1.086 6 A CA -0.395 51.578 52.037 -0.106 0.000 0.665 6 A CB 0.494 19.418 19.000 -0.126 0.000 1.279 6 A HN 1.745 nan 8.150 nan 0.000 0.423 7 V N 1.456 121.276 119.914 -0.157 0.000 2.673 7 V HA 0.141 4.266 4.120 0.008 0.000 0.303 7 V C 1.282 177.255 176.094 -0.201 0.000 1.046 7 V CA 1.284 63.494 62.300 -0.150 0.000 1.126 7 V CB 0.562 32.275 31.823 -0.183 0.000 0.934 7 V HN 0.846 nan 8.190 nan 0.000 0.487 8 I N 1.155 121.679 120.570 -0.077 0.000 4.323 8 I HA 0.493 4.668 4.170 0.008 0.000 0.328 8 I C 0.467 176.595 176.117 0.019 0.000 1.310 8 I CA -0.019 61.251 61.300 -0.051 0.000 1.186 8 I CB 0.465 38.462 38.000 -0.006 0.000 1.130 8 I HN 0.762 nan 8.210 nan 0.000 0.411 9 E N 1.137 121.407 120.200 0.117 0.000 2.409 9 E HA 0.343 4.698 4.350 0.008 0.000 0.280 9 E C -1.495 175.326 176.600 0.368 0.000 1.079 9 E CA -1.004 55.514 56.400 0.196 0.000 0.840 9 E CB 1.529 31.304 29.700 0.125 0.000 1.309 9 E HN 0.043 nan 8.360 nan 0.000 0.447 10 L N 2.576 123.970 121.223 0.284 0.000 2.407 10 L HA 0.414 4.759 4.340 0.008 0.000 0.282 10 L C 0.814 177.615 176.870 -0.115 0.000 1.110 10 L CA 0.899 55.662 54.840 -0.128 0.000 0.863 10 L CB 0.530 42.409 42.059 -0.300 0.000 1.207 10 L HN 0.845 nan 8.230 nan 0.000 0.454 11 G N 4.926 113.732 108.800 0.010 0.000 2.417 11 G HA2 -0.007 3.958 3.960 0.008 0.000 0.212 11 G HA3 -0.007 3.958 3.960 0.008 0.000 0.212 11 G C -0.146 174.808 174.900 0.090 0.000 1.187 11 G CA 0.904 46.136 45.100 0.221 0.000 0.804 11 G HN 0.655 nan 8.290 nan 0.000 0.534 12 Y N -1.189 119.166 120.300 0.093 0.000 2.644 12 Y HA 0.769 5.324 4.550 0.008 0.000 0.338 12 Y C -0.569 175.314 175.900 -0.027 0.000 1.119 12 Y CA -2.260 55.863 58.100 0.038 0.000 1.060 12 Y CB 1.160 39.704 38.460 0.140 0.000 1.294 12 Y HN 0.228 nan 8.280 nan 0.000 0.472 13 M N 0.921 120.643 119.600 0.202 0.000 2.531 13 M HA 0.923 5.408 4.480 0.008 0.000 0.286 13 M C -1.140 175.105 176.300 -0.090 0.000 1.232 13 M CA -0.885 54.422 55.300 0.012 0.000 0.877 13 M CB 2.639 35.132 32.600 -0.178 0.000 1.726 13 M HN 1.048 nan 8.290 nan 0.000 0.463 14 G N 2.714 111.139 108.800 -0.625 0.000 2.416 14 G HA2 0.726 4.691 3.960 0.008 0.000 0.324 14 G HA3 0.726 4.691 3.960 0.008 0.000 0.324 14 G C -0.950 173.581 174.900 -0.614 0.000 1.194 14 G CA -0.948 43.566 45.100 -0.977 0.000 0.922 14 G HN 1.001 nan 8.290 nan 0.000 0.467 15 I N -0.161 120.195 120.570 -0.357 0.000 2.846 15 I HA 0.862 5.037 4.170 0.008 0.000 0.307 15 I C -0.142 175.879 176.117 -0.159 0.000 1.053 15 I CA -1.069 60.081 61.300 -0.251 0.000 1.050 15 I CB 2.715 40.593 38.000 -0.203 0.000 1.239 15 I HN 0.448 nan 8.210 nan 0.000 0.439 16 S N 3.704 119.347 115.700 -0.095 0.000 2.503 16 S HA 0.856 5.331 4.470 0.008 0.000 0.301 16 S C -0.461 174.116 174.600 -0.039 0.000 1.087 16 S CA -0.536 57.639 58.200 -0.042 0.000 1.042 16 S CB 1.717 64.911 63.200 -0.010 0.000 1.043 16 S HN 1.162 nan 8.310 nan 0.000 0.489 17 V N 0.392 120.277 119.914 -0.049 0.000 2.962 17 V HA 0.630 4.755 4.120 0.008 0.000 0.313 17 V C 0.261 176.392 176.094 0.062 0.000 1.099 17 V CA -1.024 61.271 62.300 -0.009 0.000 0.971 17 V CB 1.747 33.470 31.823 -0.166 0.000 1.028 17 V HN 0.933 nan 8.190 nan 0.000 0.430 18 K N 0.249 120.706 120.400 0.095 0.000 2.314 18 K HA 0.186 4.511 4.320 0.008 0.000 0.198 18 K C -0.021 176.618 176.600 0.065 0.000 1.045 18 K CA 0.832 57.162 56.287 0.072 0.000 0.988 18 K CB 0.249 32.786 32.500 0.061 0.000 0.783 18 K HN 0.810 nan 8.250 nan 0.000 0.484 19 D N 0.182 120.652 120.400 0.116 0.000 2.400 19 D HA 0.156 4.801 4.640 0.008 0.000 0.272 19 D C -2.284 174.120 176.300 0.173 0.000 1.220 19 D CA -2.273 51.786 54.000 0.098 0.000 0.897 19 D CB 1.406 42.249 40.800 0.071 0.000 1.134 19 D HN -0.197 nan 8.370 nan 0.000 0.507 20 P HA -0.073 nan 4.420 nan 0.000 0.216 20 P C 0.929 178.294 177.300 0.109 0.000 1.150 20 P CA 0.754 63.948 63.100 0.157 0.000 0.837 20 P CB 0.594 32.170 31.700 -0.206 0.000 0.786 21 D N -0.395 120.005 120.400 0.000 0.000 2.097 21 D HA -0.139 4.506 4.640 0.008 0.000 0.195 21 D C 2.063 178.373 176.300 0.018 0.000 0.989 21 D CA 1.703 55.687 54.000 -0.027 0.000 0.827 21 D CB -0.863 39.913 40.800 -0.039 0.000 0.966 21 D HN 0.041 nan 8.370 nan 0.000 0.456 22 A N 0.304 123.144 122.820 0.033 0.000 1.883 22 A HA -0.198 4.127 4.320 0.008 0.000 0.217 22 A C 2.225 179.823 177.584 0.022 0.000 1.186 22 A CA 1.486 53.516 52.037 -0.011 0.000 0.624 22 A CB -1.340 17.614 19.000 -0.077 0.000 0.822 22 A HN 0.319 nan 8.150 nan 0.000 0.444 23 W N 0.180 121.517 121.300 0.062 0.000 2.363 23 W HA -0.115 4.549 4.660 0.008 0.000 0.296 23 W C 2.403 179.070 176.519 0.247 0.000 1.212 23 W CA 1.771 59.226 57.345 0.184 0.000 1.260 23 W CB 0.046 29.659 29.460 0.254 0.000 1.131 23 W HN 0.286 nan 8.180 nan 0.000 0.530 24 K N -0.516 120.066 120.400 0.303 0.000 2.026 24 K HA -0.135 4.190 4.320 0.008 0.000 0.208 24 K C 2.098 178.764 176.600 0.110 0.000 1.048 24 K CA 1.774 58.116 56.287 0.090 0.000 0.929 24 K CB -0.632 31.742 32.500 -0.210 0.000 0.713 24 K HN -0.047 nan 8.250 nan 0.000 0.439 25 S N 0.799 116.542 115.700 0.071 0.000 2.368 25 S HA -0.129 4.346 4.470 0.008 0.000 0.224 25 S C 1.626 176.259 174.600 0.055 0.000 1.029 25 S CA 1.032 59.255 58.200 0.038 0.000 0.988 25 S CB -0.308 62.895 63.200 0.006 0.000 0.838 25 S HN 0.268 nan 8.310 nan 0.000 0.462 26 F N 2.644 122.533 119.950 -0.102 0.000 2.075 26 F HA -0.138 4.395 4.527 0.009 0.000 0.297 26 F C 2.372 178.158 175.800 -0.024 0.000 1.113 26 F CA 1.233 59.124 58.000 -0.181 0.000 1.218 26 F CB -0.841 37.890 39.000 -0.448 0.000 0.984 26 F HN 0.173 nan 8.300 nan 0.000 0.472 27 A N -0.142 122.796 122.820 0.195 0.000 1.883 27 A HA -0.245 4.080 4.320 0.008 0.000 0.217 27 A C 2.257 179.915 177.584 0.123 0.000 1.186 27 A CA 2.938 55.106 52.037 0.218 0.000 0.624 27 A CB -1.648 17.617 19.000 0.443 0.000 0.822 27 A HN 0.573 nan 8.150 nan 0.000 0.444 28 T N -2.637 111.983 114.554 0.109 0.000 2.770 28 T HA -0.086 4.269 4.350 0.008 0.000 0.258 28 T C 1.396 176.127 174.700 0.050 0.000 1.039 28 T CA 1.482 63.633 62.100 0.086 0.000 1.143 28 T CB -0.397 68.504 68.868 0.056 0.000 0.866 28 T HN 0.332 nan 8.240 nan 0.000 0.428 29 D N 0.782 121.184 120.400 0.003 0.000 2.149 29 D HA 0.128 4.773 4.640 0.008 0.000 0.206 29 D C 2.144 178.436 176.300 -0.013 0.000 0.967 29 D CA 0.819 54.819 54.000 -0.000 0.000 0.848 29 D CB -0.160 40.625 40.800 -0.025 0.000 0.998 29 D HN 0.265 nan 8.370 nan 0.000 0.474 30 M N -0.272 119.236 119.600 -0.153 0.000 2.388 30 M HA 0.130 4.615 4.480 0.008 0.000 0.265 30 M C 1.837 178.153 176.300 0.027 0.000 1.088 30 M CA 0.785 55.963 55.300 -0.204 0.000 1.134 30 M CB -0.101 32.068 32.600 -0.719 0.000 1.384 30 M HN 0.017 nan 8.290 nan 0.000 0.447 31 L N -1.914 119.321 121.223 0.020 0.000 2.685 31 L HA 0.347 4.692 4.340 0.008 0.000 0.235 31 L C 1.396 178.536 176.870 0.451 0.000 1.070 31 L CA 0.504 55.506 54.840 0.270 0.000 0.888 31 L CB 0.130 42.296 42.059 0.178 0.000 1.203 31 L HN 0.436 nan 8.230 nan 0.000 0.499 32 G N 1.186 110.180 108.800 0.322 0.000 2.157 32 G HA2 -0.247 3.719 3.960 0.008 0.000 0.248 32 G HA3 -0.247 3.719 3.960 0.008 0.000 0.248 32 G C 0.276 175.501 174.900 0.542 0.000 0.979 32 G CA -0.126 45.186 45.100 0.354 0.000 0.650 32 G HN 0.144 nan 8.290 nan 0.000 0.529 33 L N 0.234 121.754 121.223 0.495 0.000 2.482 33 L HA 0.299 4.644 4.340 0.008 0.000 0.273 33 L C 1.090 178.179 176.870 0.365 0.000 1.228 33 L CA 0.151 55.258 54.840 0.446 0.000 0.827 33 L CB 0.541 42.756 42.059 0.261 0.000 1.099 33 L HN 0.387 nan 8.230 nan 0.000 0.494 34 Q N 1.148 121.196 119.800 0.413 0.000 2.278 34 Q HA 0.350 4.695 4.340 0.008 0.000 0.257 34 Q C -1.221 174.924 176.000 0.241 0.000 0.928 34 Q CA -0.649 55.292 55.803 0.230 0.000 0.932 34 Q CB 1.761 30.600 28.738 0.168 0.000 1.221 34 Q HN 0.424 nan 8.270 nan 0.000 0.434 35 V N 5.646 125.672 119.914 0.188 0.000 2.461 35 V HA 0.219 4.344 4.120 0.008 0.000 0.275 35 V C -0.404 175.804 176.094 0.190 0.000 1.047 35 V CA -0.429 62.002 62.300 0.218 0.000 0.955 35 V CB 1.084 32.967 31.823 0.100 0.000 0.988 35 V HN 0.663 nan 8.190 nan 0.000 0.471 36 L N 5.491 126.874 121.223 0.266 0.000 2.343 36 L HA 0.653 4.998 4.340 0.008 0.000 0.278 36 L C -0.774 176.291 176.870 0.325 0.000 0.996 36 L CA -0.028 54.944 54.840 0.220 0.000 0.831 36 L CB 1.673 43.807 42.059 0.125 0.000 1.232 36 L HN 0.606 nan 8.230 nan 0.000 0.413 37 D N 3.507 124.043 120.400 0.227 0.000 2.414 37 D HA 0.224 4.870 4.640 0.008 0.000 0.232 37 D C -0.003 176.420 176.300 0.205 0.000 1.070 37 D CA -0.140 54.001 54.000 0.235 0.000 0.839 37 D CB 1.254 42.125 40.800 0.119 0.000 1.079 37 D HN 0.559 nan 8.370 nan 0.000 0.521 38 E N 2.324 122.687 120.200 0.273 0.000 2.403 38 E HA 0.160 4.515 4.350 0.008 0.000 0.187 38 E C 1.202 177.884 176.600 0.137 0.000 1.073 38 E CA 0.140 56.665 56.400 0.207 0.000 0.888 38 E CB 0.039 29.899 29.700 0.265 0.000 1.035 38 E HN 0.836 nan 8.360 nan 0.000 0.471 39 G N 1.983 110.853 108.800 0.115 0.000 2.168 39 G HA2 -0.334 3.631 3.960 0.008 0.000 0.257 39 G HA3 -0.334 3.631 3.960 0.008 0.000 0.257 39 G C 0.013 174.947 174.900 0.058 0.000 0.997 39 G CA 0.427 45.573 45.100 0.077 0.000 0.708 39 G HN 0.361 nan 8.290 nan 0.000 0.520 40 E N -0.124 120.110 120.200 0.057 0.000 2.338 40 E HA 0.337 4.692 4.350 0.008 0.000 0.272 40 E C 1.296 177.868 176.600 -0.046 0.000 1.029 40 E CA -0.275 56.127 56.400 0.004 0.000 0.872 40 E CB 0.716 30.409 29.700 -0.011 0.000 1.015 40 E HN 0.352 nan 8.360 nan 0.000 0.417 41 K N 1.662 122.035 120.400 -0.045 0.000 2.097 41 K HA -0.159 4.166 4.320 0.008 0.000 0.206 41 K C 0.947 177.447 176.600 -0.166 0.000 1.049 41 K CA 1.552 57.816 56.287 -0.040 0.000 0.933 41 K CB 0.056 32.553 32.500 -0.006 0.000 0.717 41 K HN 0.512 nan 8.250 nan 0.000 0.442 42 D N -0.231 120.003 120.400 -0.276 0.000 2.395 42 D HA -0.014 4.631 4.640 0.008 0.000 0.213 42 D C 0.091 175.941 176.300 -0.751 0.000 1.110 42 D CA -0.235 53.513 54.000 -0.420 0.000 0.835 42 D CB 0.166 40.888 40.800 -0.130 0.000 0.965 42 D HN 0.177 nan 8.370 nan 0.000 0.505 43 R N -0.712 119.322 120.500 -0.776 0.000 2.664 43 R HA 0.535 4.880 4.340 0.008 0.000 0.266 43 R C -1.604 174.465 176.300 -0.385 0.000 1.046 43 R CA -0.976 54.729 56.100 -0.658 0.000 0.885 43 R CB 0.607 30.465 30.300 -0.736 0.000 1.254 43 R HN -0.025 nan 8.270 nan 0.000 0.465 44 F N -0.712 118.949 119.950 -0.481 0.000 2.706 44 F HA 0.756 5.288 4.527 0.008 0.000 0.328 44 F C -1.661 173.727 175.800 -0.687 0.000 1.123 44 F CA -1.432 56.321 58.000 -0.412 0.000 0.978 44 F CB 1.170 40.143 39.000 -0.046 0.000 1.404 44 F HN 0.397 nan 8.300 nan 0.000 0.497 45 Y N 0.850 121.219 120.300 0.115 0.000 2.499 45 Y HA 0.712 5.268 4.550 0.008 0.000 0.347 45 Y C -0.820 175.178 175.900 0.163 0.000 0.987 45 Y CA -1.125 56.962 58.100 -0.022 0.000 1.044 45 Y CB 2.103 40.547 38.460 -0.026 0.000 1.245 45 Y HN 0.465 nan 8.280 nan 0.000 0.461 46 L N 3.716 125.093 121.223 0.256 0.000 2.341 46 L HA 0.656 5.001 4.340 0.008 0.000 0.278 46 L C -0.408 176.603 176.870 0.235 0.000 1.005 46 L CA -0.794 54.203 54.840 0.261 0.000 0.818 46 L CB 1.646 43.830 42.059 0.208 0.000 1.259 46 L HN 0.587 nan 8.230 nan 0.000 0.418 47 R N 3.000 123.650 120.500 0.250 0.000 2.668 47 R HA 0.602 4.947 4.340 0.008 0.000 0.279 47 R C 0.013 176.408 176.300 0.157 0.000 0.976 47 R CA -0.562 55.680 56.100 0.237 0.000 0.978 47 R CB 2.233 32.726 30.300 0.321 0.000 1.133 47 R HN 0.682 nan 8.270 nan 0.000 0.484 48 M N 0.099 119.617 119.600 -0.136 0.000 2.211 48 M HA 0.113 4.598 4.480 0.008 0.000 0.338 48 M C -0.816 174.952 176.300 -0.888 0.000 0.893 48 M CA 0.122 55.008 55.300 -0.691 0.000 1.096 48 M CB 0.694 32.896 32.600 -0.663 0.000 1.923 48 M HN 0.698 nan 8.290 nan 0.000 0.656 49 D N -2.321 117.884 120.400 -0.325 0.000 3.485 49 D HA 0.038 4.683 4.640 0.008 0.000 0.358 49 D C -0.075 176.310 176.300 0.141 0.000 1.487 49 D CA -0.569 53.359 54.000 -0.119 0.000 0.922 49 D CB 0.016 40.768 40.800 -0.080 0.000 1.479 49 D HN -0.100 nan 8.370 nan 0.000 0.567 50 Y N -0.982 119.476 120.300 0.263 0.000 2.509 50 Y HA 0.185 4.739 4.550 0.007 0.000 0.293 50 Y C 0.427 176.506 175.900 0.299 0.000 1.133 50 Y CA -0.029 58.230 58.100 0.265 0.000 1.283 50 Y CB -0.146 38.444 38.460 0.216 0.000 1.001 50 Y HN 0.150 nan 8.280 nan 0.000 0.555 51 W N 0.945 122.351 121.300 0.176 0.000 2.293 51 W HA -0.067 4.597 4.660 0.007 0.000 0.342 51 W C 2.190 178.747 176.519 0.065 0.000 1.274 51 W CA -0.008 57.389 57.345 0.087 0.000 1.290 51 W CB 0.019 29.494 29.460 0.025 0.000 1.176 51 W HN 0.173 nan 8.180 nan 0.000 0.570 52 H N 2.001 121.122 119.070 0.085 0.000 2.325 52 H HA -0.207 4.354 4.556 0.008 0.000 0.293 52 H C 0.375 175.782 175.328 0.132 0.000 1.106 52 H CA 2.574 58.643 56.048 0.034 0.000 1.247 52 H CB 0.176 29.881 29.762 -0.094 0.000 1.359 52 H HN 0.568 nan 8.280 nan 0.000 0.488 53 H N -3.663 115.551 119.070 0.240 0.000 3.037 53 H HA 0.324 4.885 4.556 0.009 0.000 0.336 53 H C 0.032 175.534 175.328 0.289 0.000 1.323 53 H CA -0.929 55.243 56.048 0.208 0.000 1.159 53 H CB 0.977 30.881 29.762 0.238 0.000 1.882 53 H HN -0.033 nan 8.280 nan 0.000 0.535 54 R N 0.725 121.384 120.500 0.266 0.000 2.250 54 R HA 0.404 4.749 4.340 0.008 0.000 0.194 54 R C 0.258 176.703 176.300 0.242 0.000 0.927 54 R CA 0.241 56.427 56.100 0.144 0.000 1.052 54 R CB 0.684 30.919 30.300 -0.107 0.000 1.055 54 R HN 0.544 nan 8.270 nan 0.000 0.537 55 I N 1.135 121.854 120.570 0.247 0.000 2.533 55 I HA 0.257 4.432 4.170 0.008 0.000 0.290 55 I C -0.667 175.454 176.117 0.007 0.000 1.056 55 I CA -1.016 60.345 61.300 0.102 0.000 1.057 55 I CB 2.860 40.858 38.000 -0.002 0.000 1.240 55 I HN -0.377 nan 8.210 nan 0.000 0.423 56 V N 6.570 126.405 119.914 -0.133 0.000 2.394 56 V HA 0.329 4.454 4.120 0.008 0.000 0.282 56 V C -0.016 175.714 176.094 -0.607 0.000 1.031 56 V CA -0.705 61.322 62.300 -0.454 0.000 0.881 56 V CB 1.638 33.252 31.823 -0.348 0.000 0.982 56 V HN 0.415 nan 8.190 nan 0.000 0.451 57 V N 5.287 124.654 119.914 -0.912 0.000 2.294 57 V HA 0.340 4.465 4.120 0.008 0.000 0.272 57 V C 0.094 175.716 176.094 -0.787 0.000 1.027 57 V CA -0.637 61.101 62.300 -0.936 0.000 0.823 57 V CB 0.091 31.041 31.823 -1.456 0.000 1.030 57 V HN 0.799 nan 8.190 nan 0.000 0.457 58 H N 3.782 122.628 119.070 -0.373 0.000 2.610 58 H HA 0.396 4.957 4.556 0.008 0.000 0.336 58 H C 0.101 175.426 175.328 -0.005 0.000 1.087 58 H CA -0.142 55.789 56.048 -0.194 0.000 1.405 58 H CB 1.044 30.721 29.762 -0.142 0.000 1.460 58 H HN 0.664 nan 8.280 nan 0.000 0.538 59 H N 1.592 120.665 119.070 0.005 0.000 2.534 59 H HA 0.012 4.573 4.556 0.008 0.000 0.364 59 H C 0.527 175.879 175.328 0.040 0.000 1.328 59 H CA -0.861 55.207 56.048 0.034 0.000 1.415 59 H CB 0.678 30.472 29.762 0.053 0.000 1.573 59 H HN 0.669 nan 8.280 nan 0.000 0.601 60 N N -0.088 118.717 118.700 0.175 0.000 2.738 60 N HA -0.140 4.605 4.740 0.008 0.000 0.249 60 N C -0.053 175.502 175.510 0.075 0.000 1.047 60 N CA 0.737 53.850 53.050 0.106 0.000 0.707 60 N CB -1.187 37.362 38.487 0.103 0.000 0.937 60 N HN 0.796 nan 8.380 nan 0.000 0.545 61 G N -0.726 108.115 108.800 0.069 0.000 2.971 61 G HA2 0.463 4.428 3.960 0.008 0.000 0.235 61 G HA3 0.463 4.428 3.960 0.008 0.000 0.235 61 G C 0.440 175.370 174.900 0.049 0.000 1.351 61 G CA -0.005 45.125 45.100 0.050 0.000 1.039 61 G HN 0.084 nan 8.290 nan 0.000 0.563 62 Q N -0.126 119.704 119.800 0.050 0.000 2.194 62 Q HA 0.149 4.494 4.340 0.008 0.000 0.214 62 Q C -0.477 175.584 176.000 0.102 0.000 0.838 62 Q CA -0.139 55.700 55.803 0.061 0.000 0.972 62 Q CB 0.654 29.418 28.738 0.043 0.000 1.131 62 Q HN 0.609 nan 8.270 nan 0.000 0.498 63 D N 2.014 122.490 120.400 0.127 0.000 2.689 63 D HA -0.185 4.460 4.640 0.008 0.000 0.237 63 D C -0.466 176.053 176.300 0.365 0.000 1.148 63 D CA 1.290 55.422 54.000 0.220 0.000 0.656 63 D CB -0.370 40.534 40.800 0.174 0.000 1.050 63 D HN 0.286 nan 8.370 nan 0.000 0.426 64 D N -0.963 119.602 120.400 0.275 0.000 2.643 64 D HA 0.366 5.011 4.640 0.008 0.000 0.283 64 D C -0.762 175.517 176.300 -0.035 0.000 1.242 64 D CA -0.765 53.332 54.000 0.162 0.000 0.863 64 D CB 1.075 41.921 40.800 0.077 0.000 1.382 64 D HN -0.014 nan 8.370 nan 0.000 0.444 65 L N 1.731 122.817 121.223 -0.230 0.000 2.559 65 L HA 0.102 4.447 4.340 0.008 0.000 0.282 65 L C 1.171 177.935 176.870 -0.175 0.000 1.232 65 L CA 0.874 55.555 54.840 -0.265 0.000 0.885 65 L CB 0.376 42.270 42.059 -0.274 0.000 1.131 65 L HN 0.341 nan 8.230 nan 0.000 0.498 66 E N 3.976 124.028 120.200 -0.246 0.000 2.206 66 E HA 0.091 4.446 4.350 0.008 0.000 0.195 66 E C -0.946 175.630 176.600 -0.040 0.000 0.935 66 E CA 0.794 57.084 56.400 -0.184 0.000 0.875 66 E CB 0.295 29.825 29.700 -0.283 0.000 0.841 66 E HN 0.710 nan 8.360 nan 0.000 0.477 67 Y N -2.039 118.245 120.300 -0.026 0.000 2.604 67 Y HA 0.530 5.084 4.550 0.008 0.000 0.331 67 Y C -1.105 174.776 175.900 -0.032 0.000 1.158 67 Y CA -1.118 56.987 58.100 0.009 0.000 1.056 67 Y CB 0.643 39.148 38.460 0.075 0.000 1.330 67 Y HN -0.299 nan 8.280 nan 0.000 0.457 68 L N 2.412 123.690 121.223 0.092 0.000 2.307 68 L HA 0.826 5.171 4.340 0.008 0.000 0.284 68 L C 0.243 176.940 176.870 -0.289 0.000 1.023 68 L CA -0.999 53.727 54.840 -0.191 0.000 0.810 68 L CB 2.109 44.029 42.059 -0.232 0.000 1.231 68 L HN 1.042 nan 8.230 nan 0.000 0.423 69 G N 2.313 110.724 108.800 -0.649 0.000 2.468 69 G HA2 0.437 4.402 3.960 0.008 0.000 0.315 69 G HA3 0.437 4.402 3.960 0.008 0.000 0.315 69 G C -1.624 173.051 174.900 -0.375 0.000 1.203 69 G CA -0.290 44.305 45.100 -0.843 0.000 0.962 69 G HN 0.509 nan 8.290 nan 0.000 0.476 70 W N 2.324 123.745 121.300 0.202 0.000 2.349 70 W HA 0.488 5.153 4.660 0.007 0.000 0.309 70 W C 0.806 177.272 176.519 -0.089 0.000 1.083 70 W CA -1.030 56.409 57.345 0.157 0.000 1.224 70 W CB 1.369 30.951 29.460 0.203 0.000 1.256 70 W HN 0.287 nan 8.180 nan 0.000 0.461 71 R N 3.060 123.525 120.500 -0.057 0.000 2.357 71 R HA 0.484 4.829 4.340 0.008 0.000 0.296 71 R C -0.239 175.962 176.300 -0.165 0.000 1.052 71 R CA -0.418 55.322 56.100 -0.599 0.000 0.988 71 R CB 0.840 30.940 30.300 -0.335 0.000 1.025 71 R HN 0.503 nan 8.270 nan 0.000 0.469 72 V N 0.983 120.811 119.914 -0.144 0.000 2.994 72 V HA 0.608 4.733 4.120 0.008 0.000 0.318 72 V C 0.897 177.010 176.094 0.031 0.000 1.085 72 V CA -0.072 62.227 62.300 -0.003 0.000 0.998 72 V CB 1.434 33.300 31.823 0.072 0.000 1.063 72 V HN 0.931 nan 8.190 nan 0.000 0.447 73 A N 1.780 124.616 122.820 0.027 0.000 1.877 73 A HA 0.504 4.829 4.320 0.008 0.000 0.216 73 A C 1.343 178.956 177.584 0.047 0.000 1.186 73 A CA 1.699 53.756 52.037 0.033 0.000 0.620 73 A CB -0.890 18.111 19.000 0.002 0.000 0.822 73 A HN 2.015 nan 8.150 nan 0.000 0.443 74 G N -2.661 106.117 108.800 -0.036 0.000 2.619 74 G HA2 0.395 4.360 3.960 0.008 0.000 0.305 74 G HA3 0.395 4.360 3.960 0.008 0.000 0.305 74 G C 0.288 174.807 174.900 -0.635 0.000 1.330 74 G CA 0.224 45.163 45.100 -0.268 0.000 0.789 74 G HN 0.079 nan 8.290 nan 0.000 0.487 75 K N -0.090 119.478 120.400 -1.387 0.000 2.063 75 K HA -0.055 4.270 4.320 0.008 0.000 0.208 75 K C -0.485 175.893 176.600 -0.371 0.000 1.048 75 K CA 2.049 57.619 56.287 -1.196 0.000 0.928 75 K CB -0.641 31.162 32.500 -1.163 0.000 0.713 75 K HN 0.191 nan 8.250 nan 0.000 0.442 76 P HA -0.140 nan 4.420 nan 0.000 0.215 76 P C 0.452 177.709 177.300 -0.070 0.000 1.153 76 P CA 1.455 64.475 63.100 -0.134 0.000 0.853 76 P CB 0.072 31.696 31.700 -0.126 0.000 0.788 77 E N -1.614 118.543 120.200 -0.071 0.000 2.106 77 E HA -0.131 4.224 4.350 0.008 0.000 0.192 77 E C 1.704 178.318 176.600 0.024 0.000 0.984 77 E CA 0.698 57.081 56.400 -0.029 0.000 0.806 77 E CB -1.137 28.546 29.700 -0.028 0.000 0.750 77 E HN 0.214 nan 8.360 nan 0.000 0.458 78 F N 1.845 121.740 119.950 -0.092 0.000 2.069 78 F HA -0.240 4.292 4.527 0.008 0.000 0.298 78 F C 1.921 177.721 175.800 0.001 0.000 1.113 78 F CA 1.846 59.846 58.000 -0.000 0.000 1.214 78 F CB -0.006 39.031 39.000 0.063 0.000 0.978 78 F HN -0.028 nan 8.300 nan 0.000 0.474 79 E N 0.043 120.332 120.200 0.149 0.000 2.072 79 E HA -0.172 4.183 4.350 0.008 0.000 0.191 79 E C 2.325 178.898 176.600 -0.046 0.000 0.985 79 E CA 0.956 57.384 56.400 0.047 0.000 0.801 79 E CB -0.419 29.338 29.700 0.095 0.000 0.750 79 E HN 0.516 nan 8.360 nan 0.000 0.452 80 A N 1.109 123.904 122.820 -0.043 0.000 1.898 80 A HA -0.150 4.175 4.320 0.008 0.000 0.216 80 A C 2.141 179.673 177.584 -0.085 0.000 1.181 80 A CA 0.956 52.960 52.037 -0.056 0.000 0.620 80 A CB -0.440 18.531 19.000 -0.049 0.000 0.819 80 A HN 0.224 nan 8.150 nan 0.000 0.442 81 L N 0.115 121.269 121.223 -0.116 0.000 2.141 81 L HA 0.051 4.396 4.340 0.008 0.000 0.209 81 L C 2.322 179.086 176.870 -0.175 0.000 1.094 81 L CA 2.056 56.807 54.840 -0.148 0.000 0.763 81 L CB -1.061 40.906 42.059 -0.153 0.000 0.908 81 L HN 0.290 nan 8.230 nan 0.000 0.437 82 G N -1.238 107.426 108.800 -0.227 0.000 2.421 82 G HA2 -0.353 3.612 3.960 0.008 0.000 0.216 82 G HA3 -0.353 3.612 3.960 0.008 0.000 0.216 82 G C 1.500 176.340 174.900 -0.100 0.000 1.171 82 G CA 0.839 45.817 45.100 -0.203 0.000 0.775 82 G HN 0.440 nan 8.290 nan 0.000 0.543 83 Q N 0.474 120.227 119.800 -0.078 0.000 2.119 83 Q HA 0.002 4.347 4.340 0.008 0.000 0.201 83 Q C 2.385 178.367 176.000 -0.030 0.000 0.972 83 Q CA 1.714 57.494 55.803 -0.039 0.000 0.847 83 Q CB -0.316 28.404 28.738 -0.030 0.000 0.903 83 Q HN 0.550 nan 8.270 nan 0.000 0.433 84 K N -0.467 119.905 120.400 -0.047 0.000 2.032 84 K HA -0.161 4.164 4.320 0.008 0.000 0.209 84 K C 1.952 178.549 176.600 -0.005 0.000 1.048 84 K CA 1.408 57.672 56.287 -0.038 0.000 0.927 84 K CB -0.204 32.253 32.500 -0.071 0.000 0.712 84 K HN 0.273 nan 8.250 nan 0.000 0.441 85 L N 0.680 121.889 121.223 -0.023 0.000 2.027 85 L HA -0.188 4.158 4.340 0.008 0.000 0.206 85 L C 2.420 179.385 176.870 0.158 0.000 1.074 85 L CA 1.122 55.999 54.840 0.060 0.000 0.745 85 L CB -0.325 41.717 42.059 -0.028 0.000 0.898 85 L HN 0.216 nan 8.230 nan 0.000 0.433 86 I N -0.074 120.536 120.570 0.067 0.000 2.127 86 I HA -0.346 3.829 4.170 0.008 0.000 0.241 86 I C 2.088 178.230 176.117 0.041 0.000 1.075 86 I CA 1.437 62.768 61.300 0.053 0.000 1.334 86 I CB -0.427 37.585 38.000 0.020 0.000 1.040 86 I HN 0.287 nan 8.210 nan 0.000 0.405 87 D N 0.916 121.334 120.400 0.029 0.000 2.182 87 D HA -0.143 4.502 4.640 0.008 0.000 0.201 87 D C 1.921 178.233 176.300 0.019 0.000 0.986 87 D CA 1.480 55.489 54.000 0.016 0.000 0.847 87 D CB -0.151 40.654 40.800 0.007 0.000 0.942 87 D HN 0.392 nan 8.370 nan 0.000 0.467 88 A N -0.749 122.108 122.820 0.060 0.000 2.278 88 A HA 0.472 4.797 4.320 0.008 0.000 0.212 88 A C 1.720 179.244 177.584 -0.100 0.000 1.213 88 A CA 0.916 52.981 52.037 0.047 0.000 0.840 88 A CB -0.076 19.037 19.000 0.189 0.000 0.866 88 A HN 0.237 nan 8.150 nan 0.000 0.489 89 G N -2.145 106.609 108.800 -0.076 0.000 2.175 89 G HA2 -0.274 3.691 3.960 0.008 0.000 0.244 89 G HA3 -0.274 3.691 3.960 0.008 0.000 0.244 89 G C 0.009 174.776 174.900 -0.222 0.000 0.982 89 G CA 0.140 45.139 45.100 -0.169 0.000 0.641 89 G HN 0.423 nan 8.290 nan 0.000 0.527 90 Y N 0.716 121.023 120.300 0.011 0.000 2.397 90 Y HA 0.535 5.091 4.550 0.009 0.000 0.335 90 Y C 0.838 176.746 175.900 0.013 0.000 1.213 90 Y CA -0.191 57.924 58.100 0.026 0.000 1.391 90 Y CB 0.654 39.166 38.460 0.088 0.000 1.293 90 Y HN -0.088 nan 8.280 nan 0.000 0.557 91 K N 4.180 124.674 120.400 0.158 0.000 2.262 91 K HA 0.396 4.721 4.320 0.008 0.000 0.282 91 K C -0.666 175.993 176.600 0.098 0.000 1.066 91 K CA -0.170 56.169 56.287 0.088 0.000 0.901 91 K CB -0.097 32.431 32.500 0.047 0.000 1.089 91 K HN 0.619 nan 8.250 nan 0.000 0.476 92 I N -1.780 118.836 120.570 0.076 0.000 2.846 92 I HA 0.635 4.811 4.170 0.008 0.000 0.307 92 I C -0.667 175.480 176.117 0.050 0.000 1.053 92 I CA -1.196 60.142 61.300 0.063 0.000 1.050 92 I CB 2.430 40.455 38.000 0.042 0.000 1.239 92 I HN 0.406 nan 8.210 nan 0.000 0.439 93 R N 4.560 125.093 120.500 0.056 0.000 2.502 93 R HA 0.548 4.893 4.340 0.008 0.000 0.300 93 R C -1.469 174.882 176.300 0.084 0.000 0.984 93 R CA -0.746 55.390 56.100 0.060 0.000 0.882 93 R CB 1.404 31.736 30.300 0.053 0.000 1.180 93 R HN 0.651 nan 8.270 nan 0.000 0.444 94 I N 4.555 125.183 120.570 0.097 0.000 2.396 94 I HA 0.129 4.305 4.170 0.008 0.000 0.289 94 I C 0.503 176.709 176.117 0.148 0.000 1.056 94 I CA -0.597 60.803 61.300 0.165 0.000 1.365 94 I CB 0.282 38.395 38.000 0.188 0.000 1.407 94 I HN 0.637 nan 8.210 nan 0.000 0.509 95 C N 5.839 125.240 119.300 0.169 0.000 2.604 95 C HA 0.205 4.670 4.460 0.008 0.000 0.396 95 C C 0.875 175.913 174.990 0.080 0.000 1.282 95 C CA -0.663 58.417 59.018 0.103 0.000 2.292 95 C CB 0.318 28.108 27.740 0.084 0.000 2.633 95 C HN 0.837 nan 8.230 nan 0.000 0.620 96 D N 1.112 121.538 120.400 0.044 0.000 2.393 96 D HA 0.093 4.738 4.640 0.008 0.000 0.246 96 D C 0.926 177.226 176.300 0.001 0.000 1.275 96 D CA -0.534 53.481 54.000 0.025 0.000 0.979 96 D CB 0.447 41.257 40.800 0.016 0.000 1.101 96 D HN 0.581 nan 8.370 nan 0.000 0.505 97 K N -0.585 119.809 120.400 -0.011 0.000 2.063 97 K HA -0.135 4.190 4.320 0.008 0.000 0.208 97 K C 1.864 178.436 176.600 -0.046 0.000 1.048 97 K CA 1.101 57.366 56.287 -0.036 0.000 0.928 97 K CB -0.265 32.216 32.500 -0.032 0.000 0.713 97 K HN 0.326 nan 8.250 nan 0.000 0.442 98 V N 1.349 121.243 119.914 -0.033 0.000 2.295 98 V HA -0.245 3.880 4.120 0.008 0.000 0.246 98 V C 2.115 178.182 176.094 -0.045 0.000 1.049 98 V CA 1.968 64.246 62.300 -0.037 0.000 1.024 98 V CB -0.383 31.425 31.823 -0.025 0.000 0.648 98 V HN 0.409 nan 8.190 nan 0.000 0.447 99 E N -0.328 119.851 120.200 -0.036 0.000 2.077 99 E HA -0.188 4.168 4.350 0.008 0.000 0.193 99 E C 2.320 178.882 176.600 -0.064 0.000 0.989 99 E CA 1.213 57.587 56.400 -0.042 0.000 0.800 99 E CB -0.260 29.428 29.700 -0.020 0.000 0.746 99 E HN 0.597 nan 8.360 nan 0.000 0.452 100 A N 0.973 123.755 122.820 -0.064 0.000 1.902 100 A HA -0.256 4.069 4.320 0.008 0.000 0.217 100 A C 1.996 179.496 177.584 -0.141 0.000 1.181 100 A CA 1.431 53.407 52.037 -0.102 0.000 0.623 100 A CB -0.453 18.474 19.000 -0.122 0.000 0.818 100 A HN 0.217 nan 8.150 nan 0.000 0.443 101 Q N -0.909 118.817 119.800 -0.123 0.000 2.167 101 Q HA -0.188 4.157 4.340 0.008 0.000 0.202 101 Q C 2.050 177.972 176.000 -0.130 0.000 0.970 101 Q CA 1.291 57.014 55.803 -0.134 0.000 0.855 101 Q CB -0.145 28.529 28.738 -0.106 0.000 0.911 101 Q HN 0.858 nan 8.270 nan 0.000 0.438 102 E N 0.780 120.918 120.200 -0.104 0.000 2.058 102 E HA -0.214 4.141 4.350 0.008 0.000 0.194 102 E C 1.638 178.169 176.600 -0.115 0.000 0.997 102 E CA 0.913 57.261 56.400 -0.086 0.000 0.801 102 E CB 0.238 29.898 29.700 -0.068 0.000 0.746 102 E HN 0.135 nan 8.360 nan 0.000 0.450 103 R N -0.483 119.908 120.500 -0.181 0.000 2.299 103 R HA 0.101 4.446 4.340 0.008 0.000 0.197 103 R C 0.684 176.798 176.300 -0.310 0.000 0.971 103 R CA 0.342 56.264 56.100 -0.297 0.000 1.030 103 R CB -0.298 29.764 30.300 -0.397 0.000 0.932 103 R HN 0.352 nan 8.270 nan 0.000 0.477 104 M N 0.452 119.900 119.600 -0.253 0.000 2.353 104 M HA -0.178 4.307 4.480 0.008 0.000 0.202 104 M C -0.551 175.556 176.300 -0.320 0.000 0.434 104 M CA 0.425 55.554 55.300 -0.286 0.000 0.477 104 M CB -1.406 30.996 32.600 -0.330 0.000 1.592 104 M HN 0.001 nan 8.290 nan 0.000 0.895 105 V N -3.256 116.478 119.914 -0.300 0.000 3.040 105 V HA 0.579 4.705 4.120 0.008 0.000 0.312 105 V C 0.691 176.548 176.094 -0.395 0.000 1.115 105 V CA -1.118 61.000 62.300 -0.304 0.000 0.998 105 V CB 2.142 33.846 31.823 -0.200 0.000 1.042 105 V HN 0.389 nan 8.190 nan 0.000 0.433 106 L N 1.528 122.364 121.223 -0.646 0.000 2.162 106 L HA 0.466 4.811 4.340 0.008 0.000 0.205 106 L C 1.272 177.556 176.870 -0.977 0.000 1.086 106 L CA 1.504 55.788 54.840 -0.927 0.000 0.778 106 L CB -0.175 40.988 42.059 -1.494 0.000 0.928 106 L HN 0.956 nan 8.230 nan 0.000 0.446 107 G N -0.163 107.910 108.800 -1.210 0.000 2.638 107 G HA2 0.577 4.542 3.960 0.008 0.000 0.302 107 G HA3 0.577 4.542 3.960 0.008 0.000 0.302 107 G C -2.083 172.610 174.900 -0.345 0.000 1.365 107 G CA -0.222 44.390 45.100 -0.813 0.000 0.987 107 G HN -0.134 nan 8.290 nan 0.000 0.495 108 L N 2.092 123.342 121.223 0.044 0.000 2.493 108 L HA 0.862 5.207 4.340 0.008 0.000 0.265 108 L C -0.422 176.755 176.870 0.512 0.000 0.954 108 L CA -0.821 54.241 54.840 0.371 0.000 0.844 108 L CB 2.111 44.268 42.059 0.163 0.000 1.302 108 L HN 0.826 nan 8.230 nan 0.000 0.405 109 M N 2.557 122.453 119.600 0.493 0.000 2.518 109 M HA 0.686 5.171 4.480 0.008 0.000 0.300 109 M C -1.660 174.759 176.300 0.198 0.000 1.175 109 M CA -0.651 54.808 55.300 0.264 0.000 0.890 109 M CB 2.461 35.113 32.600 0.087 0.000 1.710 109 M HN 0.471 nan 8.290 nan 0.000 0.453 110 K N 1.161 121.642 120.400 0.135 0.000 2.316 110 K HA 0.796 5.121 4.320 0.008 0.000 0.251 110 K C -0.984 175.674 176.600 0.097 0.000 0.934 110 K CA -0.657 55.700 56.287 0.115 0.000 0.802 110 K CB 2.615 35.161 32.500 0.076 0.000 1.171 110 K HN 0.862 nan 8.250 nan 0.000 0.426 111 T N 0.486 115.103 114.554 0.106 0.000 2.645 111 T HA 0.310 4.665 4.350 0.008 0.000 0.300 111 T C -1.714 173.012 174.700 0.044 0.000 1.210 111 T CA -0.660 61.489 62.100 0.082 0.000 1.034 111 T CB 1.389 70.331 68.868 0.122 0.000 1.537 111 T HN 0.545 nan 8.240 nan 0.000 0.492 112 E N 1.581 121.759 120.200 -0.036 0.000 2.293 112 E HA 0.398 4.753 4.350 0.008 0.000 0.270 112 E C -1.220 175.148 176.600 -0.386 0.000 0.879 112 E CA -0.899 55.429 56.400 -0.121 0.000 0.756 112 E CB 1.741 31.387 29.700 -0.090 0.000 1.208 112 E HN 0.766 nan 8.360 nan 0.000 0.428 113 D N 1.974 122.069 120.400 -0.509 0.000 2.384 113 D HA 0.052 4.697 4.640 0.008 0.000 0.244 113 D C -1.819 174.106 176.300 -0.625 0.000 1.251 113 D CA -1.631 51.752 54.000 -1.028 0.000 0.961 113 D CB 0.359 40.704 40.800 -0.759 0.000 1.116 113 D HN 0.045 nan 8.370 nan 0.000 0.484 114 P HA 0.058 nan 4.420 nan 0.000 0.223 114 P C 1.177 178.352 177.300 -0.209 0.000 1.144 114 P CA 1.562 64.483 63.100 -0.297 0.000 0.783 114 P CB 0.032 31.600 31.700 -0.219 0.000 0.771 115 G N -1.617 107.055 108.800 -0.214 0.000 2.985 115 G HA2 0.278 4.243 3.960 0.008 0.000 0.209 115 G HA3 0.278 4.243 3.960 0.008 0.000 0.209 115 G C 1.094 175.929 174.900 -0.108 0.000 1.165 115 G CA 0.360 45.375 45.100 -0.142 0.000 0.776 115 G HN 0.374 nan 8.290 nan 0.000 0.541 116 G N 0.023 108.747 108.800 -0.128 0.000 2.157 116 G HA2 -0.269 3.696 3.960 0.008 0.000 0.248 116 G HA3 -0.269 3.696 3.960 0.008 0.000 0.248 116 G C 0.136 174.997 174.900 -0.065 0.000 0.979 116 G CA -0.173 44.874 45.100 -0.088 0.000 0.650 116 G HN 0.438 nan 8.290 nan 0.000 0.529 117 N N 2.026 120.685 118.700 -0.069 0.000 2.420 117 N HA 0.361 5.106 4.740 0.008 0.000 0.262 117 N C -2.796 172.720 175.510 0.011 0.000 1.144 117 N CA -0.859 52.180 53.050 -0.018 0.000 0.952 117 N CB 1.159 39.657 38.487 0.018 0.000 1.081 117 N HN 0.137 nan 8.380 nan 0.000 0.480 118 P HA 0.087 nan 4.420 nan 0.000 0.267 118 P C -0.549 176.846 177.300 0.158 0.000 1.209 118 P CA 0.366 63.516 63.100 0.084 0.000 0.763 118 P CB 0.564 32.328 31.700 0.106 0.000 0.816 119 T N 3.485 118.144 114.554 0.174 0.000 2.841 119 T HA 0.349 4.704 4.350 0.008 0.000 0.285 119 T C -0.573 174.297 174.700 0.283 0.000 0.991 119 T CA -0.671 61.602 62.100 0.287 0.000 0.966 119 T CB 1.155 70.216 68.868 0.321 0.000 0.962 119 T HN 0.302 nan 8.240 nan 0.000 0.438 120 E N 2.482 122.873 120.200 0.318 0.000 2.212 120 E HA 0.601 4.956 4.350 0.008 0.000 0.268 120 E C -0.820 176.027 176.600 0.411 0.000 0.902 120 E CA -0.808 55.774 56.400 0.304 0.000 0.779 120 E CB 2.439 32.293 29.700 0.256 0.000 1.172 120 E HN 0.465 nan 8.360 nan 0.000 0.409 121 I N 3.304 124.116 120.570 0.403 0.000 2.465 121 I HA 0.453 4.628 4.170 0.008 0.000 0.291 121 I C -0.790 175.698 176.117 0.618 0.000 1.014 121 I CA -0.883 60.671 61.300 0.423 0.000 1.093 121 I CB 0.755 38.884 38.000 0.214 0.000 1.267 121 I HN 0.463 nan 8.210 nan 0.000 0.431 122 F N 5.634 125.851 119.950 0.446 0.000 2.626 122 F HA 0.807 5.339 4.527 0.008 0.000 0.311 122 F C -1.785 174.279 175.800 0.440 0.000 1.088 122 F CA -0.967 57.289 58.000 0.426 0.000 0.949 122 F CB 1.473 40.654 39.000 0.302 0.000 1.322 122 F HN 0.508 nan 8.300 nan 0.000 0.461 123 W N 0.771 122.161 121.300 0.149 0.000 2.882 123 W HA 0.656 5.321 4.660 0.008 0.000 0.345 123 W C -0.074 176.531 176.519 0.143 0.000 1.125 123 W CA -1.781 55.566 57.345 0.003 0.000 1.167 123 W CB 1.224 30.655 29.460 -0.050 0.000 1.431 123 W HN 1.512 nan 8.180 nan 0.000 0.543 124 G N 2.960 111.859 108.800 0.166 0.000 2.546 124 G HA2 -0.191 3.774 3.960 0.008 0.000 0.285 124 G HA3 -0.191 3.774 3.960 0.008 0.000 0.285 124 G C -2.259 172.567 174.900 -0.123 0.000 1.105 124 G CA -0.679 44.363 45.100 -0.097 0.000 1.189 124 G HN 0.491 nan 8.290 nan 0.000 0.534 125 P HA 0.262 nan 4.420 nan 0.000 0.274 125 P C 0.146 177.187 177.300 -0.432 0.000 1.231 125 P CA -0.501 62.405 63.100 -0.323 0.000 0.790 125 P CB 0.896 32.111 31.700 -0.808 0.000 0.951 126 R N 2.771 123.023 120.500 -0.413 0.000 2.316 126 R HA 0.276 4.621 4.340 0.008 0.000 0.314 126 R C -0.347 175.759 176.300 -0.322 0.000 1.069 126 R CA -0.354 55.559 56.100 -0.311 0.000 0.959 126 R CB -0.062 30.081 30.300 -0.261 0.000 0.987 126 R HN 0.358 nan 8.270 nan 0.000 0.446 127 I N 4.406 124.823 120.570 -0.255 0.000 2.354 127 I HA 0.179 4.355 4.170 0.008 0.000 0.292 127 I C -0.488 175.616 176.117 -0.022 0.000 0.989 127 I CA -0.714 60.489 61.300 -0.162 0.000 1.188 127 I CB 1.611 39.501 38.000 -0.183 0.000 1.342 127 I HN 0.584 nan 8.210 nan 0.000 0.457 128 D N 7.313 127.768 120.400 0.092 0.000 2.639 128 D HA 0.186 4.831 4.640 0.008 0.000 0.233 128 D C 1.407 177.812 176.300 0.176 0.000 1.161 128 D CA -0.361 53.709 54.000 0.117 0.000 1.003 128 D CB 1.074 41.959 40.800 0.142 0.000 1.034 128 D HN 0.270 nan 8.370 nan 0.000 0.514 129 M N 0.234 119.853 119.600 0.031 0.000 2.260 129 M HA -0.161 4.324 4.480 0.008 0.000 0.261 129 M C 2.021 178.345 176.300 0.040 0.000 1.066 129 M CA 1.086 56.309 55.300 -0.128 0.000 1.082 129 M CB -1.030 31.431 32.600 -0.233 0.000 1.388 129 M HN 0.178 nan 8.290 nan 0.000 0.419 130 S N -0.618 115.123 115.700 0.069 0.000 2.515 130 S HA -0.051 4.424 4.470 0.008 0.000 0.231 130 S C 0.905 175.584 174.600 0.132 0.000 0.987 130 S CA 0.553 58.804 58.200 0.084 0.000 0.936 130 S CB -0.370 62.859 63.200 0.049 0.000 0.766 130 S HN 0.441 nan 8.310 nan 0.000 0.528 131 N N 2.717 121.532 118.700 0.193 0.000 2.851 131 N HA 0.428 5.173 4.740 0.008 0.000 0.248 131 N C -3.136 172.508 175.510 0.224 0.000 1.221 131 N CA -2.201 50.949 53.050 0.167 0.000 0.847 131 N CB 1.018 39.578 38.487 0.122 0.000 1.150 131 N HN 0.123 nan 8.380 nan 0.000 0.507 132 P HA 0.052 nan 4.420 nan 0.000 0.269 132 P C -0.025 177.304 177.300 0.048 0.000 1.209 132 P CA -0.307 62.827 63.100 0.056 0.000 0.776 132 P CB 0.387 32.130 31.700 0.072 0.000 0.876 133 F N 2.851 122.699 119.950 -0.171 0.000 2.623 133 F HA 0.022 4.554 4.527 0.008 0.000 0.386 133 F C 0.239 176.093 175.800 0.090 0.000 1.068 133 F CA 0.691 58.678 58.000 -0.021 0.000 1.265 133 F CB -0.083 38.894 39.000 -0.039 0.000 1.026 133 F HN 0.358 nan 8.300 nan 0.000 0.568 134 H N 7.458 126.089 119.070 -0.732 0.000 2.991 134 H HA 0.438 4.999 4.556 0.008 0.000 0.304 134 H C -2.692 172.121 175.328 -0.859 0.000 1.040 134 H CA -2.576 53.094 56.048 -0.629 0.000 1.410 134 H CB 0.983 30.581 29.762 -0.272 0.000 1.529 134 H HN 0.349 nan 8.280 nan 0.000 0.509 135 P HA 0.093 nan 4.420 nan 0.000 0.272 135 P C 1.030 178.089 177.300 -0.401 0.000 1.223 135 P CA 0.078 62.733 63.100 -0.742 0.000 0.784 135 P CB 1.019 32.543 31.700 -0.293 0.000 0.923 136 G N 1.649 110.380 108.800 -0.115 0.000 2.559 136 G HA2 -0.106 3.859 3.960 0.008 0.000 0.216 136 G HA3 -0.106 3.859 3.960 0.008 0.000 0.216 136 G C 0.704 175.563 174.900 -0.069 0.000 1.126 136 G CA 0.216 45.284 45.100 -0.054 0.000 0.778 136 G HN 0.726 nan 8.290 nan 0.000 0.543 137 R N -1.318 119.129 120.500 -0.087 0.000 2.781 137 R HA 0.542 4.887 4.340 0.008 0.000 0.269 137 R C -3.397 172.796 176.300 -0.179 0.000 1.025 137 R CA -1.934 54.107 56.100 -0.099 0.000 0.914 137 R CB 0.468 30.756 30.300 -0.019 0.000 1.236 137 R HN -0.243 nan 8.270 nan 0.000 0.465 138 P HA 0.107 nan 4.420 nan 0.000 0.267 138 P C -0.984 176.124 177.300 -0.321 0.000 1.205 138 P CA 0.095 63.031 63.100 -0.274 0.000 0.765 138 P CB 0.457 31.982 31.700 -0.292 0.000 0.828 139 L N 3.121 124.168 121.223 -0.294 0.000 2.362 139 L HA 0.345 4.690 4.340 0.008 0.000 0.271 139 L C 1.714 178.370 176.870 -0.356 0.000 1.002 139 L CA -0.882 53.785 54.840 -0.288 0.000 0.818 139 L CB 1.607 43.580 42.059 -0.144 0.000 1.298 139 L HN 0.527 nan 8.230 nan 0.000 0.420 140 H N 1.464 120.354 119.070 -0.300 0.000 2.423 140 H HA -0.013 4.548 4.556 0.008 0.000 0.297 140 H C 0.926 175.904 175.328 -0.584 0.000 1.075 140 H CA 1.265 57.108 56.048 -0.342 0.000 1.342 140 H CB 0.715 30.311 29.762 -0.278 0.000 1.395 140 H HN 0.793 nan 8.280 nan 0.000 0.530 141 G N -0.298 108.215 108.800 -0.478 0.000 3.310 141 G HA2 0.447 4.412 3.960 0.008 0.000 0.174 141 G HA3 0.447 4.412 3.960 0.008 0.000 0.174 141 G C -0.386 174.421 174.900 -0.155 0.000 1.097 141 G CA -0.286 44.456 45.100 -0.596 0.000 0.795 141 G HN 0.275 nan 8.290 nan 0.000 0.670 142 K N -1.706 118.671 120.400 -0.039 0.000 2.056 142 K HA 0.663 4.988 4.320 0.008 0.000 0.252 142 K C -1.484 175.016 176.600 -0.166 0.000 0.900 142 K CA -0.847 55.425 56.287 -0.024 0.000 0.763 142 K CB 0.809 33.360 32.500 0.085 0.000 1.558 142 K HN 0.241 nan 8.250 nan 0.000 0.448 143 F N 0.761 120.690 119.950 -0.035 0.000 2.432 143 F HA 0.386 4.918 4.527 0.008 0.000 0.329 143 F C -0.061 175.705 175.800 -0.056 0.000 1.076 143 F CA -0.923 57.025 58.000 -0.087 0.000 1.018 143 F CB 1.995 40.838 39.000 -0.261 0.000 1.201 143 F HN 0.053 nan 8.300 nan 0.000 0.489 144 V N 2.317 122.330 119.914 0.166 0.000 2.372 144 V HA 0.279 4.404 4.120 0.008 0.000 0.261 144 V C 0.313 176.422 176.094 0.025 0.000 1.055 144 V CA 0.213 62.564 62.300 0.085 0.000 0.930 144 V CB 0.082 31.946 31.823 0.069 0.000 1.031 144 V HN 1.061 nan 8.190 nan 0.000 0.479 145 T N 1.900 116.451 114.554 -0.004 0.000 2.206 145 T HA 0.712 5.067 4.350 0.008 0.000 0.168 145 T C 1.100 175.781 174.700 -0.031 0.000 0.753 145 T CA 0.689 62.742 62.100 -0.078 0.000 1.041 145 T CB 0.203 68.958 68.868 -0.188 0.000 2.919 145 T HN 1.365 nan 8.240 nan 0.000 0.392 146 G N 1.795 110.590 108.800 -0.008 0.000 2.596 146 G HA2 -0.315 3.650 3.960 0.008 0.000 0.295 146 G HA3 -0.315 3.650 3.960 0.008 0.000 0.295 146 G C 0.385 175.326 174.900 0.068 0.000 1.240 146 G CA 0.751 45.895 45.100 0.074 0.000 0.985 146 G HN 0.702 nan 8.290 nan 0.000 0.555 147 D N 0.919 121.363 120.400 0.073 0.000 2.311 147 D HA -0.047 4.598 4.640 0.008 0.000 0.212 147 D C 2.411 178.737 176.300 0.044 0.000 0.972 147 D CA 1.521 55.560 54.000 0.065 0.000 0.887 147 D CB -0.071 40.761 40.800 0.052 0.000 0.915 147 D HN 0.640 nan 8.370 nan 0.000 0.497 148 Q N -0.233 119.581 119.800 0.025 0.000 2.360 148 Q HA 0.303 4.648 4.340 0.008 0.000 0.202 148 Q C 1.081 177.081 176.000 0.000 0.000 0.915 148 Q CA 0.238 56.051 55.803 0.018 0.000 0.943 148 Q CB 0.881 29.625 28.738 0.010 0.000 1.064 148 Q HN 0.190 nan 8.270 nan 0.000 0.511 149 G N 1.395 110.171 108.800 -0.039 0.000 2.698 149 G HA2 -0.321 3.644 3.960 0.008 0.000 0.233 149 G HA3 -0.321 3.644 3.960 0.008 0.000 0.233 149 G C 0.356 175.146 174.900 -0.185 0.000 1.352 149 G CA -0.022 45.008 45.100 -0.117 0.000 0.879 149 G HN 0.321 nan 8.290 nan 0.000 0.567 150 L N -1.485 119.595 121.223 -0.238 0.000 2.217 150 L HA 0.602 4.947 4.340 0.008 0.000 0.211 150 L C 1.482 178.231 176.870 -0.201 0.000 1.107 150 L CA 2.274 56.953 54.840 -0.269 0.000 0.783 150 L CB -0.710 41.179 42.059 -0.284 0.000 0.919 150 L HN 2.427 nan 8.230 nan 0.000 0.442 151 G N -1.229 107.488 108.800 -0.139 0.000 2.398 151 G HA2 0.220 4.185 3.960 0.008 0.000 0.251 151 G HA3 0.220 4.185 3.960 0.008 0.000 0.251 151 G C -1.551 173.319 174.900 -0.050 0.000 1.277 151 G CA -0.236 44.784 45.100 -0.135 0.000 0.927 151 G HN 0.787 nan 8.290 nan 0.000 0.477 152 H N -1.898 117.123 119.070 -0.082 0.000 2.928 152 H HA 0.779 5.340 4.556 0.008 0.000 0.371 152 H C -1.587 173.688 175.328 -0.088 0.000 1.186 152 H CA -0.758 55.255 56.048 -0.058 0.000 1.134 152 H CB 1.809 31.483 29.762 -0.147 0.000 1.824 152 H HN 0.769 nan 8.280 nan 0.000 0.554 153 C N 2.364 121.766 119.300 0.171 0.000 2.712 153 C HA 0.496 4.962 4.460 0.008 0.000 0.308 153 C C 0.156 175.122 174.990 -0.039 0.000 1.201 153 C CA -0.673 58.325 59.018 -0.033 0.000 1.554 153 C CB 1.237 28.928 27.740 -0.080 0.000 2.117 153 C HN 0.670 nan 8.230 nan 0.000 0.480 154 I N 3.445 123.865 120.570 -0.250 0.000 2.336 154 I HA 0.533 4.708 4.170 0.008 0.000 0.292 154 I C -0.051 176.027 176.117 -0.065 0.000 0.991 154 I CA -0.150 61.072 61.300 -0.131 0.000 1.227 154 I CB 1.166 39.111 38.000 -0.091 0.000 1.366 154 I HN 0.535 nan 8.210 nan 0.000 0.466 155 V N 3.604 123.524 119.914 0.010 0.000 2.960 155 V HA 0.582 4.707 4.120 0.008 0.000 0.315 155 V C -0.043 176.071 176.094 0.034 0.000 1.087 155 V CA -1.177 61.130 62.300 0.010 0.000 0.982 155 V CB 1.774 33.611 31.823 0.023 0.000 1.039 155 V HN 0.837 nan 8.190 nan 0.000 0.437 156 R N 2.045 122.549 120.500 0.006 0.000 2.537 156 R HA 0.376 4.721 4.340 0.008 0.000 0.280 156 R C -0.720 175.559 176.300 -0.035 0.000 1.058 156 R CA 0.018 56.119 56.100 0.001 0.000 1.057 156 R CB 0.468 30.765 30.300 -0.005 0.000 0.973 156 R HN 0.873 nan 8.270 nan 0.000 0.438 157 Q N 1.818 121.592 119.800 -0.042 0.000 2.389 157 Q HA 0.181 4.526 4.340 0.008 0.000 0.277 157 Q C 0.086 176.047 176.000 -0.064 0.000 1.082 157 Q CA -0.488 55.250 55.803 -0.109 0.000 0.810 157 Q CB 2.262 30.859 28.738 -0.234 0.000 1.374 157 Q HN 0.880 nan 8.270 nan 0.000 0.422 158 T N -3.576 110.933 114.554 -0.076 0.000 3.015 158 T HA 0.141 4.496 4.350 0.008 0.000 0.250 158 T C 0.180 174.854 174.700 -0.042 0.000 1.057 158 T CA 0.213 62.285 62.100 -0.047 0.000 1.066 158 T CB 0.472 69.313 68.868 -0.046 0.000 0.959 158 T HN 0.369 nan 8.240 nan 0.000 0.488 159 D N 0.839 121.201 120.400 -0.063 0.000 2.386 159 D HA 0.318 4.963 4.640 0.008 0.000 0.247 159 D C 1.004 177.274 176.300 -0.049 0.000 1.336 159 D CA -0.343 53.632 54.000 -0.042 0.000 0.976 159 D CB 2.243 43.020 40.800 -0.038 0.000 1.257 159 D HN -0.073 nan 8.370 nan 0.000 0.570 160 V N 3.323 123.238 119.914 0.002 0.000 2.287 160 V HA -0.238 3.887 4.120 0.008 0.000 0.248 160 V C 2.581 178.738 176.094 0.105 0.000 1.053 160 V CA 2.372 64.716 62.300 0.072 0.000 1.027 160 V CB -0.610 31.308 31.823 0.158 0.000 0.646 160 V HN 0.677 nan 8.190 nan 0.000 0.447 161 A N -0.628 122.235 122.820 0.072 0.000 1.940 161 A HA -0.215 4.110 4.320 0.008 0.000 0.219 161 A C 2.217 179.866 177.584 0.107 0.000 1.176 161 A CA 1.736 53.824 52.037 0.086 0.000 0.631 161 A CB -0.410 18.612 19.000 0.038 0.000 0.814 161 A HN 0.515 nan 8.150 nan 0.000 0.446 162 E N -0.140 120.090 120.200 0.050 0.000 2.072 162 E HA -0.078 4.277 4.350 0.008 0.000 0.191 162 E C 2.390 179.015 176.600 0.043 0.000 0.985 162 E CA 1.179 57.609 56.400 0.051 0.000 0.801 162 E CB -0.645 29.058 29.700 0.004 0.000 0.750 162 E HN 0.555 nan 8.360 nan 0.000 0.452 163 A N 1.375 124.152 122.820 -0.072 0.000 1.908 163 A HA -0.236 4.089 4.320 0.008 0.000 0.218 163 A C 2.169 179.801 177.584 0.080 0.000 1.181 163 A CA 1.822 53.741 52.037 -0.196 0.000 0.627 163 A CB -0.851 17.648 19.000 -0.835 0.000 0.818 163 A HN 0.338 nan 8.150 nan 0.000 0.445 164 H N 0.086 119.231 119.070 0.124 0.000 2.353 164 H HA -0.128 4.433 4.556 0.008 0.000 0.300 164 H C 2.111 177.532 175.328 0.155 0.000 1.090 164 H CA 2.057 58.257 56.048 0.253 0.000 1.327 164 H CB -0.170 29.725 29.762 0.221 0.000 1.383 164 H HN 0.567 nan 8.280 nan 0.000 0.508 165 K N -0.292 120.251 120.400 0.239 0.000 2.020 165 K HA -0.209 4.116 4.320 0.008 0.000 0.212 165 K C 2.332 178.964 176.600 0.052 0.000 1.050 165 K CA 1.833 58.220 56.287 0.167 0.000 0.929 165 K CB -0.463 32.155 32.500 0.196 0.000 0.714 165 K HN 0.184 nan 8.250 nan 0.000 0.443 166 F N 0.557 120.421 119.950 -0.143 0.000 2.069 166 F HA -0.246 4.286 4.527 0.009 0.000 0.298 166 F C 1.761 177.233 175.800 -0.546 0.000 1.113 166 F CA 1.682 59.406 58.000 -0.461 0.000 1.214 166 F CB -0.440 38.200 39.000 -0.599 0.000 0.978 166 F HN 0.085 nan 8.300 nan 0.000 0.474 167 Y N 0.133 120.254 120.300 -0.297 0.000 2.293 167 Y HA -0.156 4.399 4.550 0.009 0.000 0.291 167 Y C 2.734 178.430 175.900 -0.341 0.000 1.137 167 Y CA 1.409 59.186 58.100 -0.538 0.000 1.202 167 Y CB -1.010 37.046 38.460 -0.674 0.000 0.990 167 Y HN 0.022 nan 8.280 nan 0.000 0.537 168 S N 0.310 115.889 115.700 -0.201 0.000 2.368 168 S HA -0.204 4.271 4.470 0.008 0.000 0.225 168 S C 2.071 176.585 174.600 -0.142 0.000 1.030 168 S CA 1.254 59.358 58.200 -0.161 0.000 0.999 168 S CB -0.718 62.385 63.200 -0.161 0.000 0.844 168 S HN 0.472 nan 8.310 nan 0.000 0.459 169 L N 1.518 122.608 121.223 -0.222 0.000 2.079 169 L HA -0.029 4.316 4.340 0.008 0.000 0.210 169 L C 1.735 178.432 176.870 -0.289 0.000 1.081 169 L CA 1.284 55.975 54.840 -0.247 0.000 0.752 169 L CB -0.246 41.625 42.059 -0.312 0.000 0.896 169 L HN 0.295 nan 8.230 nan 0.000 0.433 170 L N -0.471 120.529 121.223 -0.372 0.000 2.551 170 L HA 0.045 4.390 4.340 0.008 0.000 0.228 170 L C 1.510 178.312 176.870 -0.114 0.000 1.153 170 L CA 0.776 55.456 54.840 -0.266 0.000 0.851 170 L CB -0.715 41.160 42.059 -0.305 0.000 0.959 170 L HN 0.627 nan 8.230 nan 0.000 0.451 171 G N -0.927 107.825 108.800 -0.081 0.000 2.163 171 G HA2 -0.242 3.723 3.960 0.008 0.000 0.213 171 G HA3 -0.242 3.723 3.960 0.008 0.000 0.213 171 G C 0.046 174.849 174.900 -0.162 0.000 0.991 171 G CA -0.626 44.396 45.100 -0.130 0.000 0.653 171 G HN 0.116 nan 8.290 nan 0.000 0.518 172 F N 0.424 120.240 119.950 -0.222 0.000 2.410 172 F HA 0.774 5.306 4.527 0.010 0.000 0.334 172 F C 0.902 176.534 175.800 -0.280 0.000 1.134 172 F CA -0.298 57.556 58.000 -0.244 0.000 1.227 172 F CB 0.965 39.827 39.000 -0.231 0.000 1.194 172 F HN 0.234 nan 8.300 nan 0.000 0.571 173 R N 0.515 120.868 120.500 -0.245 0.000 2.744 173 R HA 0.799 5.144 4.340 0.008 0.000 0.279 173 R C -0.796 175.297 176.300 -0.344 0.000 0.977 173 R CA -0.312 55.606 56.100 -0.302 0.000 0.906 173 R CB 2.029 32.128 30.300 -0.335 0.000 1.197 173 R HN 0.964 nan 8.270 nan 0.000 0.463 174 G N 1.706 110.487 108.800 -0.032 0.000 2.347 174 G HA2 0.214 4.179 3.960 0.008 0.000 0.321 174 G HA3 0.214 4.179 3.960 0.008 0.000 0.321 174 G C -1.933 173.100 174.900 0.222 0.000 1.412 174 G CA -0.283 44.874 45.100 0.096 0.000 0.990 174 G HN 0.630 nan 8.290 nan 0.000 0.637 175 D N -1.897 118.603 120.400 0.166 0.000 3.236 175 D HA 0.427 5.072 4.640 0.008 0.000 0.325 175 D C -0.006 176.348 176.300 0.090 0.000 1.352 175 D CA -0.242 53.828 54.000 0.117 0.000 0.979 175 D CB 1.687 42.508 40.800 0.034 0.000 1.410 175 D HN 0.498 nan 8.370 nan 0.000 0.588 176 V N 1.808 121.746 119.914 0.039 0.000 2.493 176 V HA 0.038 4.163 4.120 0.008 0.000 0.292 176 V C 1.077 177.246 176.094 0.125 0.000 1.016 176 V CA 1.281 63.619 62.300 0.064 0.000 1.097 176 V CB 0.767 32.577 31.823 -0.022 0.000 0.947 176 V HN 0.434 nan 8.190 nan 0.000 0.479 177 E N 3.023 123.395 120.200 0.286 0.000 2.485 177 E HA 0.187 4.542 4.350 0.008 0.000 0.213 177 E C -0.895 175.775 176.600 0.117 0.000 0.923 177 E CA 0.123 56.633 56.400 0.183 0.000 1.054 177 E CB 0.835 30.630 29.700 0.158 0.000 1.077 177 E HN 0.717 nan 8.360 nan 0.000 0.509 178 Y N 0.454 120.947 120.300 0.322 0.000 2.391 178 Y HA 0.420 4.975 4.550 0.008 0.000 0.341 178 Y C -0.337 175.685 175.900 0.204 0.000 0.965 178 Y CA -0.895 57.385 58.100 0.300 0.000 1.067 178 Y CB 1.557 40.200 38.460 0.306 0.000 1.199 178 Y HN -0.299 nan 8.280 nan 0.000 0.450 179 R N 4.352 125.057 120.500 0.342 0.000 2.358 179 R HA 0.485 4.830 4.340 0.008 0.000 0.309 179 R C -1.405 175.032 176.300 0.228 0.000 1.026 179 R CA -0.595 55.632 56.100 0.211 0.000 0.909 179 R CB 1.030 31.396 30.300 0.109 0.000 1.153 179 R HN 0.476 nan 8.270 nan 0.000 0.515 180 I N 4.625 125.311 120.570 0.193 0.000 2.312 180 I HA 0.295 4.470 4.170 0.008 0.000 0.290 180 I C -2.163 174.022 176.117 0.114 0.000 1.008 180 I CA -3.270 58.132 61.300 0.169 0.000 1.226 180 I CB 1.247 39.336 38.000 0.148 0.000 1.371 180 I HN 0.177 nan 8.210 nan 0.000 0.468 181 P HA 0.228 nan 4.420 nan 0.000 0.267 181 P C -0.543 176.796 177.300 0.065 0.000 1.205 181 P CA 0.060 63.207 63.100 0.078 0.000 0.765 181 P CB 0.635 32.381 31.700 0.077 0.000 0.828 182 L N 6.077 127.331 121.223 0.053 0.000 2.330 182 L HA 0.414 4.759 4.340 0.008 0.000 0.271 182 L C -1.220 175.673 176.870 0.038 0.000 1.013 182 L CA -2.190 52.676 54.840 0.044 0.000 0.816 182 L CB 1.988 44.070 42.059 0.039 0.000 1.287 182 L HN 0.271 nan 8.230 nan 0.000 0.435 183 P HA -0.085 nan 4.420 nan 0.000 0.236 183 P C 0.067 177.383 177.300 0.027 0.000 1.172 183 P CA 0.893 64.012 63.100 0.031 0.000 0.759 183 P CB -0.083 31.635 31.700 0.029 0.000 0.843 184 N N -1.452 117.264 118.700 0.026 0.000 2.205 184 N HA 0.086 4.831 4.740 0.008 0.000 0.201 184 N C 1.240 176.763 175.510 0.023 0.000 1.128 184 N CA 0.533 53.597 53.050 0.023 0.000 0.867 184 N CB 0.140 38.639 38.487 0.021 0.000 0.996 184 N HN 0.109 nan 8.380 nan 0.000 0.503 185 G N 0.695 109.511 108.800 0.026 0.000 2.176 185 G HA2 -0.287 3.678 3.960 0.008 0.000 0.253 185 G HA3 -0.287 3.678 3.960 0.008 0.000 0.253 185 G C 0.062 174.978 174.900 0.027 0.000 0.979 185 G CA 0.537 45.653 45.100 0.026 0.000 0.641 185 G HN 0.321 nan 8.290 nan 0.000 0.530 186 M N 1.167 120.784 119.600 0.027 0.000 2.219 186 M HA 0.722 5.207 4.480 0.008 0.000 0.280 186 M C 0.493 176.814 176.300 0.035 0.000 1.189 186 M CA -0.429 54.887 55.300 0.027 0.000 1.010 186 M CB 0.923 33.537 32.600 0.023 0.000 1.422 186 M HN 0.106 nan 8.290 nan 0.000 0.504 187 T N 1.640 116.214 114.554 0.034 0.000 2.848 187 T HA 0.789 5.144 4.350 0.008 0.000 0.285 187 T C -1.028 173.699 174.700 0.044 0.000 0.995 187 T CA -0.704 61.423 62.100 0.044 0.000 0.970 187 T CB 1.245 70.136 68.868 0.039 0.000 0.976 187 T HN 0.710 nan 8.240 nan 0.000 0.441 188 A N 2.994 125.850 122.820 0.060 0.000 2.289 188 A HA 0.572 4.897 4.320 0.008 0.000 0.298 188 A C 0.026 177.658 177.584 0.080 0.000 1.208 188 A CA -0.610 51.463 52.037 0.059 0.000 0.845 188 A CB 0.285 19.319 19.000 0.056 0.000 1.125 188 A HN 0.823 nan 8.150 nan 0.000 0.517 189 E N 2.208 122.445 120.200 0.061 0.000 2.133 189 E HA 0.472 4.827 4.350 0.008 0.000 0.274 189 E C -1.308 175.328 176.600 0.060 0.000 0.930 189 E CA -0.267 56.176 56.400 0.071 0.000 0.770 189 E CB 1.636 31.353 29.700 0.028 0.000 1.104 189 E HN 0.606 nan 8.360 nan 0.000 0.403 190 L N 2.246 123.533 121.223 0.106 0.000 2.322 190 L HA 0.384 4.729 4.340 0.008 0.000 0.281 190 L C -0.235 176.577 176.870 -0.098 0.000 1.014 190 L CA -0.555 54.254 54.840 -0.053 0.000 0.815 190 L CB 1.867 43.897 42.059 -0.048 0.000 1.247 190 L HN 0.415 nan 8.230 nan 0.000 0.421 191 S N 2.434 117.888 115.700 -0.410 0.000 2.525 191 S HA 0.736 5.212 4.470 0.008 0.000 0.290 191 S C -0.925 173.163 174.600 -0.853 0.000 1.152 191 S CA -0.397 57.570 58.200 -0.389 0.000 1.072 191 S CB 1.042 64.048 63.200 -0.323 0.000 1.027 191 S HN 0.237 nan 8.310 nan 0.000 0.500 192 F N 1.728 121.479 119.950 -0.333 0.000 2.557 192 F HA 0.558 5.091 4.527 0.009 0.000 0.316 192 F C -0.053 175.656 175.800 -0.152 0.000 1.141 192 F CA -0.685 57.116 58.000 -0.333 0.000 0.922 192 F CB 1.360 40.150 39.000 -0.349 0.000 1.194 192 F HN 0.238 nan 8.300 nan 0.000 0.443 193 M N 4.254 123.868 119.600 0.022 0.000 2.464 193 M HA 0.426 4.911 4.480 0.008 0.000 0.308 193 M C -0.899 175.570 176.300 0.281 0.000 1.127 193 M CA -0.716 54.626 55.300 0.070 0.000 0.913 193 M CB 2.590 35.150 32.600 -0.066 0.000 1.689 193 M HN 0.665 nan 8.290 nan 0.000 0.445 194 H N 0.318 119.535 119.070 0.245 0.000 2.670 194 H HA 0.594 5.156 4.556 0.010 0.000 0.361 194 H C -0.247 175.066 175.328 -0.025 0.000 1.169 194 H CA -1.006 55.139 56.048 0.161 0.000 1.198 194 H CB 1.776 31.604 29.762 0.110 0.000 1.700 194 H HN 1.030 nan 8.280 nan 0.000 0.542 195 C N 1.037 120.293 119.300 -0.073 0.000 3.772 195 C HA 0.384 4.849 4.460 0.008 0.000 0.293 195 C C -0.232 174.686 174.990 -0.120 0.000 1.659 195 C CA -0.049 58.739 59.018 -0.384 0.000 1.810 195 C CB -1.676 25.434 27.740 -1.048 0.000 3.059 195 C HN 0.942 nan 8.230 nan 0.000 0.617 196 N N -0.143 118.575 118.700 0.031 0.000 3.496 196 N HA 0.489 5.234 4.740 0.008 0.000 0.331 196 N C 0.625 176.157 175.510 0.036 0.000 1.532 196 N CA 0.024 53.093 53.050 0.032 0.000 0.863 196 N CB 0.327 38.827 38.487 0.022 0.000 1.927 196 N HN 0.053 nan 8.380 nan 0.000 0.529 197 A N -0.807 122.020 122.820 0.012 0.000 2.067 197 A HA -0.025 4.300 4.320 0.008 0.000 0.219 197 A C 1.057 178.634 177.584 -0.012 0.000 1.158 197 A CA 0.740 52.768 52.037 -0.015 0.000 0.661 197 A CB -0.741 18.255 19.000 -0.008 0.000 0.801 197 A HN 0.554 nan 8.150 nan 0.000 0.452 198 R N 0.609 121.121 120.500 0.021 0.000 2.484 198 R HA 0.001 4.346 4.340 0.008 0.000 0.293 198 R C 0.760 177.088 176.300 0.046 0.000 1.023 198 R CA 0.670 56.788 56.100 0.030 0.000 1.037 198 R CB 0.147 30.477 30.300 0.049 0.000 0.951 198 R HN 0.482 nan 8.270 nan 0.000 0.418 199 D N 2.522 122.943 120.400 0.035 0.000 2.149 199 D HA -0.207 4.438 4.640 0.008 0.000 0.194 199 D C 0.054 176.499 176.300 0.241 0.000 1.001 199 D CA 1.876 55.924 54.000 0.080 0.000 0.849 199 D CB 0.209 41.081 40.800 0.120 0.000 0.939 199 D HN 0.680 nan 8.370 nan 0.000 0.449 200 H N -3.719 115.420 119.070 0.116 0.000 3.012 200 H HA 0.494 5.055 4.556 0.008 0.000 0.367 200 H C -0.560 174.888 175.328 0.200 0.000 1.211 200 H CA -0.749 55.398 56.048 0.165 0.000 1.139 200 H CB 1.518 31.365 29.762 0.142 0.000 1.838 200 H HN -0.163 nan 8.280 nan 0.000 0.550 201 S N 1.094 116.988 115.700 0.323 0.000 2.554 201 S HA 0.215 4.690 4.470 0.008 0.000 0.227 201 S C 0.231 175.102 174.600 0.452 0.000 1.050 201 S CA 0.074 58.513 58.200 0.399 0.000 0.927 201 S CB 0.416 63.951 63.200 0.559 0.000 0.859 201 S HN 0.504 nan 8.310 nan 0.000 0.494 202 I N 0.891 121.634 120.570 0.288 0.000 2.769 202 I HA 0.744 4.919 4.170 0.008 0.000 0.298 202 I C -1.517 174.505 176.117 -0.157 0.000 1.128 202 I CA -0.677 60.651 61.300 0.046 0.000 1.031 202 I CB 1.813 39.620 38.000 -0.320 0.000 1.235 202 I HN 0.047 nan 8.210 nan 0.000 0.423 203 A N 5.507 128.165 122.820 -0.270 0.000 2.606 203 A HA 0.938 5.263 4.320 0.008 0.000 0.293 203 A C -1.757 175.515 177.584 -0.521 0.000 1.082 203 A CA -0.423 51.178 52.037 -0.726 0.000 0.685 203 A CB 1.201 19.687 19.000 -0.856 0.000 1.284 203 A HN 0.983 nan 8.150 nan 0.000 0.408 204 F N -1.684 118.013 119.950 -0.421 0.000 2.770 204 F HA 0.841 5.374 4.527 0.009 0.000 0.313 204 F C 0.031 175.701 175.800 -0.217 0.000 1.154 204 F CA -0.359 57.490 58.000 -0.251 0.000 0.923 204 F CB 0.669 39.572 39.000 -0.162 0.000 1.301 204 F HN 1.268 nan 8.300 nan 0.000 0.449 205 G N -0.655 108.229 108.800 0.139 0.000 2.870 205 G HA2 0.630 4.595 3.960 0.008 0.000 0.299 205 G HA3 0.630 4.595 3.960 0.008 0.000 0.299 205 G C -0.804 174.153 174.900 0.094 0.000 1.324 205 G CA -0.508 44.652 45.100 0.101 0.000 0.808 205 G HN 1.250 nan 8.290 nan 0.000 0.535 206 A N 0.091 122.946 122.820 0.059 0.000 2.275 206 A HA 0.335 4.660 4.320 0.008 0.000 0.212 206 A C 1.337 178.937 177.584 0.026 0.000 1.201 206 A CA 0.120 52.178 52.037 0.036 0.000 0.843 206 A CB -0.662 18.356 19.000 0.029 0.000 0.873 206 A HN 0.699 nan 8.150 nan 0.000 0.492 207 M N 1.115 120.734 119.600 0.031 0.000 2.252 207 M HA 0.254 4.740 4.480 0.008 0.000 0.348 207 M C -2.531 173.785 176.300 0.026 0.000 1.334 207 M CA -1.228 54.089 55.300 0.028 0.000 1.071 207 M CB -0.749 31.870 32.600 0.032 0.000 1.763 207 M HN -0.026 nan 8.290 nan 0.000 0.452 208 P HA 0.327 nan 4.420 nan 0.000 0.265 208 P C -1.191 176.126 177.300 0.029 0.000 1.193 208 P CA -0.019 63.093 63.100 0.020 0.000 0.765 208 P CB 0.491 32.201 31.700 0.017 0.000 0.823 209 A N 2.353 125.190 122.820 0.029 0.000 2.422 209 A HA 0.594 4.919 4.320 0.008 0.000 0.302 209 A C 0.854 178.461 177.584 0.039 0.000 1.041 209 A CA -0.212 51.850 52.037 0.042 0.000 0.708 209 A CB 1.633 20.660 19.000 0.046 0.000 1.257 209 A HN 0.440 nan 8.150 nan 0.000 0.414 210 A N 1.826 124.676 122.820 0.050 0.000 2.067 210 A HA 0.207 4.532 4.320 0.008 0.000 0.217 210 A C 0.968 178.585 177.584 0.055 0.000 1.156 210 A CA 1.129 53.194 52.037 0.047 0.000 0.683 210 A CB -0.049 18.979 19.000 0.047 0.000 0.808 210 A HN 0.677 nan 8.150 nan 0.000 0.455 211 K N -1.513 118.930 120.400 0.070 0.000 2.340 211 K HA 0.479 4.804 4.320 0.008 0.000 0.244 211 K C 0.379 176.995 176.600 0.027 0.000 0.973 211 K CA -0.885 55.443 56.287 0.068 0.000 0.828 211 K CB 1.613 34.191 32.500 0.130 0.000 1.226 211 K HN 0.060 nan 8.250 nan 0.000 0.437 212 R N 0.200 120.694 120.500 -0.009 0.000 2.083 212 R HA -0.112 4.233 4.340 0.008 0.000 0.237 212 R C 0.573 176.830 176.300 -0.071 0.000 1.137 212 R CA 1.180 57.254 56.100 -0.042 0.000 0.951 212 R CB -0.210 30.051 30.300 -0.065 0.000 0.851 212 R HN 0.250 nan 8.270 nan 0.000 0.434 213 L N 1.398 122.540 121.223 -0.136 0.000 2.272 213 L HA 0.153 4.498 4.340 0.008 0.000 0.289 213 L C 0.652 177.490 176.870 -0.053 0.000 1.032 213 L CA -0.016 54.687 54.840 -0.229 0.000 0.810 213 L CB 1.264 42.942 42.059 -0.635 0.000 1.205 213 L HN 0.007 nan 8.230 nan 0.000 0.422 214 N N 3.231 121.948 118.700 0.028 0.000 2.182 214 N HA -0.032 4.713 4.740 0.008 0.000 0.186 214 N C -0.366 175.363 175.510 0.364 0.000 1.036 214 N CA 0.907 54.079 53.050 0.203 0.000 0.850 214 N CB 0.252 38.871 38.487 0.220 0.000 1.010 214 N HN 0.808 nan 8.380 nan 0.000 0.432 215 H N -1.236 117.944 119.070 0.184 0.000 3.042 215 H HA 0.380 4.941 4.556 0.008 0.000 0.346 215 H C -1.777 173.623 175.328 0.121 0.000 1.294 215 H CA -0.881 55.322 56.048 0.258 0.000 1.141 215 H CB 0.910 30.885 29.762 0.354 0.000 1.872 215 H HN 0.065 nan 8.280 nan 0.000 0.541 216 L N 2.614 123.945 121.223 0.181 0.000 2.341 216 L HA 0.476 4.821 4.340 0.008 0.000 0.278 216 L C -0.739 176.140 176.870 0.016 0.000 1.005 216 L CA -0.662 54.181 54.840 0.005 0.000 0.818 216 L CB 1.715 43.802 42.059 0.047 0.000 1.259 216 L HN 0.716 nan 8.230 nan 0.000 0.418 217 M N 6.381 125.823 119.600 -0.263 0.000 2.180 217 M HA 0.455 4.940 4.480 0.008 0.000 0.350 217 M C -1.830 174.286 176.300 -0.308 0.000 1.125 217 M CA -0.419 54.643 55.300 -0.396 0.000 1.031 217 M CB 0.919 32.920 32.600 -0.998 0.000 1.623 217 M HN 0.654 nan 8.290 nan 0.000 0.451 218 L N 3.807 124.906 121.223 -0.206 0.000 2.346 218 L HA 0.533 4.878 4.340 0.008 0.000 0.276 218 L C -0.258 176.520 176.870 -0.153 0.000 1.006 218 L CA -0.556 54.179 54.840 -0.176 0.000 0.817 218 L CB 2.098 44.057 42.059 -0.167 0.000 1.272 218 L HN 0.670 nan 8.230 nan 0.000 0.421 219 E N 1.892 122.053 120.200 -0.065 0.000 2.158 219 E HA 0.354 4.709 4.350 0.008 0.000 0.271 219 E C -1.529 175.089 176.600 0.030 0.000 0.911 219 E CA -0.678 55.719 56.400 -0.004 0.000 0.767 219 E CB 1.177 30.896 29.700 0.032 0.000 1.120 219 E HN 0.337 nan 8.360 nan 0.000 0.405 220 Y N 1.624 122.043 120.300 0.199 0.000 2.301 220 Y HA 0.037 4.592 4.550 0.007 0.000 0.325 220 Y C 1.986 178.048 175.900 0.269 0.000 1.203 220 Y CA -0.011 58.144 58.100 0.092 0.000 1.255 220 Y CB 1.448 39.947 38.460 0.066 0.000 1.232 220 Y HN 0.639 nan 8.280 nan 0.000 0.501 221 T N -2.157 112.638 114.554 0.401 0.000 2.951 221 T HA -0.073 4.282 4.350 0.008 0.000 0.268 221 T C 0.112 175.178 174.700 0.611 0.000 1.073 221 T CA 1.167 63.539 62.100 0.452 0.000 1.134 221 T CB -0.381 68.739 68.868 0.419 0.000 0.884 221 T HN 0.524 nan 8.240 nan 0.000 0.479 222 H N -0.322 118.905 119.070 0.261 0.000 2.529 222 H HA 0.510 5.071 4.556 0.009 0.000 0.348 222 H C 0.806 175.818 175.328 -0.526 0.000 1.079 222 H CA -0.833 55.185 56.048 -0.050 0.000 1.198 222 H CB 1.671 31.380 29.762 -0.087 0.000 1.521 222 H HN 0.022 nan 8.280 nan 0.000 0.514 223 M N 1.962 120.837 119.600 -1.208 0.000 2.202 223 M HA -0.173 4.312 4.480 0.008 0.000 0.262 223 M C 0.838 176.760 176.300 -0.631 0.000 1.063 223 M CA 1.843 56.318 55.300 -1.375 0.000 1.097 223 M CB 0.208 31.721 32.600 -1.811 0.000 1.382 223 M HN 0.619 nan 8.290 nan 0.000 0.413 224 E N 0.901 120.799 120.200 -0.503 0.000 2.110 224 E HA -0.196 4.159 4.350 0.008 0.000 0.193 224 E C 1.625 178.034 176.600 -0.318 0.000 0.988 224 E CA 1.662 57.780 56.400 -0.470 0.000 0.804 224 E CB -0.300 28.897 29.700 -0.839 0.000 0.745 224 E HN 0.585 nan 8.360 nan 0.000 0.458 225 D N -0.116 120.099 120.400 -0.308 0.000 2.123 225 D HA -0.107 4.539 4.640 0.008 0.000 0.200 225 D C 1.951 177.876 176.300 -0.626 0.000 0.976 225 D CA 0.508 54.243 54.000 -0.442 0.000 0.831 225 D CB -0.224 40.169 40.800 -0.679 0.000 0.974 225 D HN 0.095 nan 8.370 nan 0.000 0.469 226 L N 1.153 122.069 121.223 -0.512 0.000 2.012 226 L HA -0.042 4.303 4.340 0.008 0.000 0.210 226 L C 2.197 179.079 176.870 0.020 0.000 1.073 226 L CA 2.211 56.986 54.840 -0.109 0.000 0.748 226 L CB -0.976 41.176 42.059 0.155 0.000 0.891 226 L HN 0.045 nan 8.230 nan 0.000 0.431 227 G N -1.793 106.962 108.800 -0.074 0.000 2.440 227 G HA2 -0.384 3.581 3.960 0.008 0.000 0.218 227 G HA3 -0.384 3.581 3.960 0.008 0.000 0.218 227 G C 1.595 176.520 174.900 0.041 0.000 1.154 227 G CA 1.046 46.123 45.100 -0.039 0.000 0.767 227 G HN 0.539 nan 8.290 nan 0.000 0.552 228 Y N 1.663 121.918 120.300 -0.075 0.000 2.200 228 Y HA -0.109 4.447 4.550 0.009 0.000 0.290 228 Y C 3.161 179.078 175.900 0.029 0.000 1.137 228 Y CA 2.096 60.180 58.100 -0.027 0.000 1.163 228 Y CB -0.318 38.123 38.460 -0.031 0.000 0.988 228 Y HN 0.193 nan 8.280 nan 0.000 0.518 229 T N -0.387 114.264 114.554 0.161 0.000 2.684 229 T HA -0.271 4.084 4.350 0.008 0.000 0.267 229 T C 1.818 176.677 174.700 0.265 0.000 1.036 229 T CA 1.742 63.994 62.100 0.254 0.000 1.148 229 T CB -0.613 68.472 68.868 0.361 0.000 0.863 229 T HN 0.560 nan 8.240 nan 0.000 0.436 230 H N 1.042 120.125 119.070 0.023 0.000 2.352 230 H HA -0.115 4.446 4.556 0.009 0.000 0.299 230 H C 2.431 177.623 175.328 -0.227 0.000 1.097 230 H CA 2.105 57.906 56.048 -0.412 0.000 1.311 230 H CB -0.178 29.236 29.762 -0.580 0.000 1.377 230 H HN 0.474 nan 8.280 nan 0.000 0.504 231 Q N -0.171 119.565 119.800 -0.106 0.000 2.124 231 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 231 Q C 2.351 178.218 176.000 -0.222 0.000 0.977 231 Q CA 1.310 57.006 55.803 -0.178 0.000 0.850 231 Q CB 0.183 28.785 28.738 -0.227 0.000 0.901 231 Q HN 0.475 nan 8.270 nan 0.000 0.429 232 Q N -0.365 119.299 119.800 -0.227 0.000 2.084 232 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 232 Q C 1.931 177.895 176.000 -0.061 0.000 0.978 232 Q CA 1.289 56.995 55.803 -0.161 0.000 0.844 232 Q CB -0.346 28.331 28.738 -0.102 0.000 0.898 232 Q HN 0.408 nan 8.270 nan 0.000 0.426 233 F N 0.111 119.968 119.950 -0.155 0.000 2.134 233 F HA -0.180 4.353 4.527 0.009 0.000 0.299 233 F C 2.490 178.190 175.800 -0.167 0.000 1.097 233 F CA 0.742 58.679 58.000 -0.105 0.000 1.264 233 F CB -0.674 38.306 39.000 -0.033 0.000 1.001 233 F HN -0.148 nan 8.300 nan 0.000 0.479 234 V N 0.018 119.877 119.914 -0.091 0.000 2.270 234 V HA -0.270 3.855 4.120 0.008 0.000 0.245 234 V C 2.301 178.344 176.094 -0.085 0.000 1.043 234 V CA 1.750 63.976 62.300 -0.123 0.000 1.014 234 V CB -0.549 31.161 31.823 -0.188 0.000 0.645 234 V HN 0.243 nan 8.190 nan 0.000 0.447 235 K N 0.357 120.697 120.400 -0.101 0.000 2.103 235 K HA -0.163 4.162 4.320 0.008 0.000 0.207 235 K C 1.582 178.134 176.600 -0.080 0.000 1.048 235 K CA 1.528 57.762 56.287 -0.089 0.000 0.930 235 K CB -0.309 32.127 32.500 -0.108 0.000 0.716 235 K HN 0.489 nan 8.250 nan 0.000 0.444 236 N N 1.220 119.862 118.700 -0.097 0.000 2.383 236 N HA -0.035 4.710 4.740 0.008 0.000 0.192 236 N C -0.705 174.757 175.510 -0.080 0.000 1.141 236 N CA 0.278 53.269 53.050 -0.099 0.000 0.851 236 N CB 0.461 38.862 38.487 -0.144 0.000 0.976 236 N HN 0.197 nan 8.380 nan 0.000 0.465 237 E N 0.483 120.650 120.200 -0.056 0.000 2.476 237 E HA -0.197 4.158 4.350 0.008 0.000 0.251 237 E C -0.561 176.030 176.600 -0.014 0.000 1.130 237 E CA 0.323 56.706 56.400 -0.028 0.000 0.736 237 E CB -1.515 28.170 29.700 -0.024 0.000 1.298 237 E HN 0.478 nan 8.360 nan 0.000 0.400 238 I N 1.224 121.786 120.570 -0.015 0.000 2.441 238 I HA 0.074 4.249 4.170 0.008 0.000 0.287 238 I C 0.808 177.013 176.117 0.146 0.000 1.049 238 I CA -0.586 60.727 61.300 0.023 0.000 1.381 238 I CB 0.506 38.431 38.000 -0.125 0.000 1.409 238 I HN -0.090 nan 8.210 nan 0.000 0.523 239 D N 6.624 127.102 120.400 0.130 0.000 2.531 239 D HA 0.114 4.759 4.640 0.008 0.000 0.239 239 D C -0.139 176.251 176.300 0.151 0.000 1.144 239 D CA 0.761 54.842 54.000 0.134 0.000 0.869 239 D CB 0.534 41.434 40.800 0.165 0.000 1.160 239 D HN 0.265 nan 8.370 nan 0.000 0.484 240 I N 2.490 123.142 120.570 0.137 0.000 2.328 240 I HA 0.209 4.384 4.170 0.008 0.000 0.287 240 I C 1.223 177.396 176.117 0.093 0.000 1.012 240 I CA -0.567 60.830 61.300 0.160 0.000 1.195 240 I CB 1.674 39.776 38.000 0.169 0.000 1.350 240 I HN 0.404 nan 8.210 nan 0.000 0.464 241 A N 7.625 130.449 122.820 0.007 0.000 1.873 241 A HA 0.152 4.477 4.320 0.008 0.000 0.215 241 A C 0.833 178.439 177.584 0.037 0.000 1.186 241 A CA 1.106 53.134 52.037 -0.015 0.000 0.616 241 A CB 0.032 18.944 19.000 -0.146 0.000 0.823 241 A HN 0.602 nan 8.150 nan 0.000 0.442 242 L N 0.132 121.399 121.223 0.074 0.000 2.381 242 L HA 0.312 4.657 4.340 0.008 0.000 0.274 242 L C -0.532 176.508 176.870 0.285 0.000 0.988 242 L CA -0.765 54.132 54.840 0.096 0.000 0.824 242 L CB 1.987 43.966 42.059 -0.134 0.000 1.263 242 L HN 0.368 nan 8.230 nan 0.000 0.410 243 Q N 1.971 121.910 119.800 0.232 0.000 2.500 243 Q HA 0.392 4.737 4.340 0.008 0.000 0.215 243 Q C -0.407 175.745 176.000 0.253 0.000 1.062 243 Q CA -0.738 55.204 55.803 0.233 0.000 0.996 243 Q CB 0.789 29.612 28.738 0.142 0.000 1.239 243 Q HN 0.426 nan 8.270 nan 0.000 0.578 244 L N 0.577 121.894 121.223 0.157 0.000 2.573 244 L HA 0.110 4.455 4.340 0.008 0.000 0.290 244 L C 0.621 177.321 176.870 -0.283 0.000 1.247 244 L CA 0.759 55.623 54.840 0.040 0.000 0.876 244 L CB -0.094 41.940 42.059 -0.043 0.000 1.123 244 L HN 0.816 nan 8.230 nan 0.000 0.505 245 G N 3.723 112.081 108.800 -0.736 0.000 2.495 245 G HA2 0.516 4.481 3.960 0.008 0.000 0.294 245 G HA3 0.516 4.481 3.960 0.008 0.000 0.294 245 G C -1.644 172.387 174.900 -1.448 0.000 1.397 245 G CA -0.712 43.431 45.100 -1.596 0.000 0.790 245 G HN 0.386 nan 8.290 nan 0.000 0.486 246 I N 1.942 121.741 120.570 -1.285 0.000 2.439 246 I HA 0.276 4.451 4.170 0.008 0.000 0.283 246 I C -0.346 175.624 176.117 -0.246 0.000 1.023 246 I CA -0.924 60.049 61.300 -0.544 0.000 1.100 246 I CB 1.553 39.398 38.000 -0.257 0.000 1.238 246 I HN 0.427 nan 8.210 nan 0.000 0.445 247 H N 4.627 123.773 119.070 0.127 0.000 2.790 247 H HA 0.120 4.681 4.556 0.008 0.000 0.358 247 H C 0.956 176.256 175.328 -0.047 0.000 1.103 247 H CA -0.009 56.109 56.048 0.116 0.000 1.426 247 H CB 1.119 30.949 29.762 0.113 0.000 1.424 247 H HN 0.763 nan 8.280 nan 0.000 0.599 248 A N 3.537 126.347 122.820 -0.016 0.000 1.969 248 A HA -0.225 4.100 4.320 0.008 0.000 0.218 248 A C 2.035 179.164 177.584 -0.760 0.000 1.169 248 A CA 1.447 53.193 52.037 -0.485 0.000 0.635 248 A CB -0.308 18.188 19.000 -0.841 0.000 0.810 248 A HN 0.831 nan 8.150 nan 0.000 0.445 249 N N 1.147 119.503 118.700 -0.573 0.000 2.124 249 N HA -0.144 4.601 4.740 0.008 0.000 0.188 249 N C 1.187 176.638 175.510 -0.097 0.000 1.045 249 N CA 1.733 54.583 53.050 -0.333 0.000 0.846 249 N CB -0.843 37.493 38.487 -0.253 0.000 1.020 249 N HN 0.501 nan 8.380 nan 0.000 0.432 250 D N -0.129 120.276 120.400 0.009 0.000 2.305 250 D HA -0.055 4.590 4.640 0.008 0.000 0.206 250 D C 0.098 176.433 176.300 0.059 0.000 0.974 250 D CA 0.441 54.494 54.000 0.087 0.000 0.871 250 D CB -0.142 40.779 40.800 0.200 0.000 0.947 250 D HN 0.402 nan 8.370 nan 0.000 0.516 251 K N -1.115 119.320 120.400 0.058 0.000 3.407 251 K HA -0.170 4.155 4.320 0.008 0.000 0.312 251 K C 0.144 176.744 176.600 -0.000 0.000 1.302 251 K CA 0.595 56.886 56.287 0.007 0.000 0.931 251 K CB -1.951 30.530 32.500 -0.032 0.000 1.257 251 K HN 0.397 nan 8.250 nan 0.000 0.454 252 A N 0.887 123.741 122.820 0.056 0.000 2.371 252 A HA 0.432 4.757 4.320 0.008 0.000 0.257 252 A C 0.024 177.625 177.584 0.029 0.000 1.089 252 A CA -0.418 51.643 52.037 0.039 0.000 0.794 252 A CB 0.472 19.539 19.000 0.111 0.000 1.029 252 A HN 0.250 nan 8.150 nan 0.000 0.488 253 L N 3.150 124.425 121.223 0.088 0.000 2.315 253 L HA 0.519 4.864 4.340 0.008 0.000 0.283 253 L C 0.574 177.534 176.870 0.149 0.000 1.089 253 L CA 1.107 56.014 54.840 0.113 0.000 0.833 253 L CB 0.263 42.505 42.059 0.305 0.000 1.170 253 L HN 0.910 nan 8.230 nan 0.000 0.442 254 T N 2.031 116.633 114.554 0.080 0.000 2.864 254 T HA 0.758 5.113 4.350 0.008 0.000 0.299 254 T C -0.632 174.238 174.700 0.282 0.000 1.166 254 T CA -0.672 61.516 62.100 0.146 0.000 1.007 254 T CB 1.428 70.321 68.868 0.041 0.000 1.219 254 T HN 0.463 nan 8.240 nan 0.000 0.506 255 F N -0.521 119.461 119.950 0.053 0.000 2.640 255 F HA 0.879 5.411 4.527 0.008 0.000 0.324 255 F C -2.254 173.538 175.800 -0.013 0.000 1.077 255 F CA -1.907 56.177 58.000 0.139 0.000 0.965 255 F CB 1.139 40.227 39.000 0.147 0.000 1.351 255 F HN 0.584 nan 8.300 nan 0.000 0.487 256 Y N 0.757 121.025 120.300 -0.053 0.000 2.331 256 Y HA 0.720 5.276 4.550 0.009 0.000 0.334 256 Y C 0.338 176.173 175.900 -0.108 0.000 0.960 256 Y CA -1.293 56.680 58.100 -0.212 0.000 1.130 256 Y CB 1.913 40.285 38.460 -0.147 0.000 1.164 256 Y HN 1.014 nan 8.280 nan 0.000 0.458 257 G N 0.831 109.578 108.800 -0.088 0.000 2.533 257 G HA2 0.675 4.640 3.960 0.008 0.000 0.304 257 G HA3 0.675 4.640 3.960 0.008 0.000 0.304 257 G C -1.080 173.931 174.900 0.185 0.000 1.263 257 G CA -1.011 44.163 45.100 0.123 0.000 0.964 257 G HN 0.810 nan 8.290 nan 0.000 0.479 258 A N 0.518 123.412 122.820 0.122 0.000 2.445 258 A HA 0.602 4.927 4.320 0.008 0.000 0.242 258 A C 1.083 178.624 177.584 -0.073 0.000 1.075 258 A CA 0.594 52.608 52.037 -0.039 0.000 0.777 258 A CB -0.030 18.950 19.000 -0.033 0.000 1.013 258 A HN 1.499 nan 8.150 nan 0.000 0.493 259 T N -0.473 113.838 114.554 -0.405 0.000 2.912 259 T HA 0.541 4.896 4.350 0.008 0.000 0.280 259 T C -2.027 172.066 174.700 -1.013 0.000 0.989 259 T CA -1.633 59.786 62.100 -1.136 0.000 0.995 259 T CB 1.029 69.143 68.868 -1.256 0.000 1.077 259 T HN 0.296 nan 8.240 nan 0.000 0.531 260 P HA 0.021 nan 4.420 nan 0.000 0.223 260 P C 1.195 178.288 177.300 -0.345 0.000 1.144 260 P CA 0.699 63.339 63.100 -0.767 0.000 0.783 260 P CB 0.002 31.145 31.700 -0.929 0.000 0.771 261 S N -2.259 113.250 115.700 -0.318 0.000 2.548 261 S HA 0.270 4.745 4.470 0.008 0.000 0.215 261 S C 1.726 176.234 174.600 -0.153 0.000 0.976 261 S CA 0.705 58.830 58.200 -0.124 0.000 0.908 261 S CB -0.346 62.813 63.200 -0.068 0.000 0.781 261 S HN 0.333 nan 8.310 nan 0.000 0.519 262 G N 1.546 110.229 108.800 -0.195 0.000 2.268 262 G HA2 -0.227 3.738 3.960 0.008 0.000 0.240 262 G HA3 -0.227 3.738 3.960 0.008 0.000 0.240 262 G C 0.206 175.252 174.900 0.244 0.000 1.010 262 G CA 0.080 45.218 45.100 0.062 0.000 0.618 262 G HN 0.559 nan 8.290 nan 0.000 0.516 263 W N 0.840 122.273 121.300 0.222 0.000 2.086 263 W HA 0.721 5.386 4.660 0.008 0.000 0.355 263 W C 0.066 176.718 176.519 0.222 0.000 1.313 263 W CA -1.056 56.430 57.345 0.235 0.000 1.358 263 W CB 0.178 29.753 29.460 0.193 0.000 1.166 263 W HN 0.112 nan 8.180 nan 0.000 0.630 264 L N 2.181 123.783 121.223 0.631 0.000 2.343 264 L HA 0.403 4.748 4.340 0.008 0.000 0.275 264 L C -0.113 177.079 176.870 0.537 0.000 1.056 264 L CA -1.083 54.007 54.840 0.416 0.000 0.804 264 L CB 1.146 43.405 42.059 0.334 0.000 1.203 264 L HN 0.324 nan 8.230 nan 0.000 0.440 265 I N 1.723 122.484 120.570 0.319 0.000 2.392 265 I HA 0.186 4.361 4.170 0.008 0.000 0.295 265 I C -0.073 175.993 176.117 -0.086 0.000 0.985 265 I CA 0.192 61.645 61.300 0.254 0.000 1.221 265 I CB 1.459 39.658 38.000 0.332 0.000 1.366 265 I HN 0.615 nan 8.210 nan 0.000 0.467 266 E N 8.589 128.677 120.200 -0.186 0.000 2.267 266 E HA 0.420 4.775 4.350 0.008 0.000 0.241 266 E C -2.549 173.791 176.600 -0.433 0.000 0.950 266 E CA -2.157 53.911 56.400 -0.553 0.000 0.776 266 E CB 0.771 30.020 29.700 -0.751 0.000 1.207 266 E HN 0.344 nan 8.360 nan 0.000 0.436 267 P HA 0.238 nan 4.420 nan 0.000 0.275 267 P C -0.363 176.885 177.300 -0.087 0.000 1.227 267 P CA -0.090 62.863 63.100 -0.245 0.000 0.781 267 P CB 1.463 33.069 31.700 -0.157 0.000 0.906 268 G N 0.772 109.622 108.800 0.084 0.000 2.687 268 G HA2 0.597 4.562 3.960 0.008 0.000 0.291 268 G HA3 0.597 4.562 3.960 0.008 0.000 0.291 268 G C -2.615 172.512 174.900 0.379 0.000 1.420 268 G CA -0.587 44.630 45.100 0.196 0.000 0.796 268 G HN 0.502 nan 8.290 nan 0.000 0.485 269 W N 0.450 121.825 121.300 0.125 0.000 3.479 269 W HA 0.674 5.339 4.660 0.007 0.000 0.304 269 W C 0.319 176.885 176.519 0.079 0.000 1.243 269 W CA -0.756 56.663 57.345 0.123 0.000 1.202 269 W CB 1.225 30.765 29.460 0.135 0.000 1.346 269 W HN 0.878 nan 8.180 nan 0.000 0.539 270 R N 3.205 123.273 120.500 -0.719 0.000 3.305 270 R HA -0.122 4.223 4.340 0.008 0.000 0.268 270 R C 0.075 176.174 176.300 -0.336 0.000 1.087 270 R CA 0.807 56.410 56.100 -0.829 0.000 0.725 270 R CB -1.446 28.017 30.300 -1.393 0.000 1.233 270 R HN 1.003 nan 8.270 nan 0.000 0.416 271 G N 0.731 109.427 108.800 -0.173 0.000 2.398 271 G HA2 0.470 4.435 3.960 0.008 0.000 0.246 271 G HA3 0.470 4.435 3.960 0.008 0.000 0.246 271 G C 0.354 175.205 174.900 -0.081 0.000 1.289 271 G CA 0.221 45.281 45.100 -0.066 0.000 0.869 271 G HN 0.520 nan 8.290 nan 0.000 0.543 272 A N 2.149 124.938 122.820 -0.051 0.000 2.271 272 A HA 0.699 5.024 4.320 0.008 0.000 0.288 272 A C 0.910 178.469 177.584 -0.041 0.000 1.094 272 A CA -0.354 51.651 52.037 -0.054 0.000 0.828 272 A CB 0.392 19.365 19.000 -0.044 0.000 1.091 272 A HN 0.709 nan 8.150 nan 0.000 0.493 273 T N 1.864 116.389 114.554 -0.048 0.000 2.916 273 T HA 0.414 4.769 4.350 0.008 0.000 0.303 273 T C 0.768 175.419 174.700 -0.081 0.000 1.025 273 T CA 0.560 62.627 62.100 -0.055 0.000 1.142 273 T CB 0.432 69.269 68.868 -0.051 0.000 0.947 273 T HN 1.100 nan 8.240 nan 0.000 0.544 274 A N 3.633 126.375 122.820 -0.130 0.000 2.561 274 A HA 0.392 4.717 4.320 0.008 0.000 0.234 274 A C 0.478 177.881 177.584 -0.302 0.000 1.055 274 A CA -0.249 51.616 52.037 -0.287 0.000 0.756 274 A CB -0.558 18.125 19.000 -0.527 0.000 0.986 274 A HN 0.906 nan 8.150 nan 0.000 0.505 275 I N -1.282 119.129 120.570 -0.265 0.000 2.530 275 I HA 0.502 4.677 4.170 0.008 0.000 0.297 275 I C -0.422 175.663 176.117 -0.053 0.000 1.011 275 I CA -0.844 60.376 61.300 -0.134 0.000 1.107 275 I CB 1.998 39.976 38.000 -0.037 0.000 1.285 275 I HN 0.414 nan 8.210 nan 0.000 0.436 276 D N 2.814 123.238 120.400 0.040 0.000 2.317 276 D HA -0.011 4.634 4.640 0.008 0.000 0.211 276 D C -0.084 176.285 176.300 0.116 0.000 0.966 276 D CA 1.109 55.207 54.000 0.163 0.000 0.876 276 D CB 0.160 41.038 40.800 0.130 0.000 0.927 276 D HN 0.607 nan 8.370 nan 0.000 0.519 277 E N 0.569 120.809 120.200 0.066 0.000 2.105 277 E HA 0.435 4.790 4.350 0.008 0.000 0.285 277 E C -0.282 176.347 176.600 0.048 0.000 1.055 277 E CA -0.279 56.148 56.400 0.047 0.000 0.843 277 E CB 1.040 30.753 29.700 0.022 0.000 1.067 277 E HN 0.020 nan 8.360 nan 0.000 0.398 278 A N 4.481 127.332 122.820 0.052 0.000 2.524 278 A HA 0.225 4.551 4.320 0.008 0.000 0.250 278 A C -0.019 177.558 177.584 -0.011 0.000 1.078 278 A CA -0.075 51.987 52.037 0.042 0.000 0.761 278 A CB 0.142 19.171 19.000 0.049 0.000 1.012 278 A HN 0.624 nan 8.150 nan 0.000 0.500 279 E N 0.624 120.781 120.200 -0.072 0.000 2.392 279 E HA 0.628 4.983 4.350 0.008 0.000 0.269 279 E C -1.388 174.991 176.600 -0.368 0.000 0.924 279 E CA -0.676 55.583 56.400 -0.235 0.000 0.784 279 E CB 1.781 31.265 29.700 -0.360 0.000 1.292 279 E HN 0.740 nan 8.360 nan 0.000 0.447 280 Y N -1.077 118.812 120.300 -0.685 0.000 2.605 280 Y HA 0.691 5.246 4.550 0.009 0.000 0.343 280 Y C -1.685 173.596 175.900 -1.032 0.000 1.036 280 Y CA -1.151 56.474 58.100 -0.792 0.000 1.065 280 Y CB 1.075 39.340 38.460 -0.325 0.000 1.288 280 Y HN 0.525 nan 8.280 nan 0.000 0.481 281 Y N 0.240 120.361 120.300 -0.299 0.000 2.605 281 Y HA 0.538 5.093 4.550 0.008 0.000 0.343 281 Y C 0.321 176.170 175.900 -0.085 0.000 1.036 281 Y CA -1.110 56.781 58.100 -0.348 0.000 1.065 281 Y CB 2.101 40.256 38.460 -0.508 0.000 1.288 281 Y HN 0.563 nan 8.280 nan 0.000 0.481 282 V N -2.095 117.913 119.914 0.157 0.000 3.380 282 V HA 0.872 4.997 4.120 0.008 0.000 0.307 282 V C 0.140 176.380 176.094 0.243 0.000 1.434 282 V CA 0.521 62.953 62.300 0.220 0.000 1.075 282 V CB 0.223 32.143 31.823 0.162 0.000 0.954 282 V HN 1.023 nan 8.190 nan 0.000 0.444 283 G N -0.929 108.036 108.800 0.275 0.000 2.489 283 G HA2 0.446 4.411 3.960 0.008 0.000 0.291 283 G HA3 0.446 4.411 3.960 0.008 0.000 0.291 283 G C -2.123 172.936 174.900 0.264 0.000 1.487 283 G CA -0.541 44.717 45.100 0.263 0.000 0.795 283 G HN 0.029 nan 8.290 nan 0.000 0.513 284 D N -0.610 119.929 120.400 0.232 0.000 2.377 284 D HA 0.358 5.003 4.640 0.008 0.000 0.245 284 D C 1.802 178.153 176.300 0.085 0.000 1.196 284 D CA -0.585 53.520 54.000 0.175 0.000 0.962 284 D CB 1.431 42.350 40.800 0.199 0.000 1.127 284 D HN 0.223 nan 8.370 nan 0.000 0.471 285 I N -0.249 120.341 120.570 0.032 0.000 2.202 285 I HA -0.091 4.084 4.170 0.008 0.000 0.242 285 I C 0.720 176.945 176.117 0.179 0.000 1.091 285 I CA 1.061 62.406 61.300 0.073 0.000 1.368 285 I CB -0.069 37.971 38.000 0.067 0.000 1.058 285 I HN 0.331 nan 8.210 nan 0.000 0.410 286 F N -0.822 119.109 119.950 -0.032 0.000 2.741 286 F HA 0.645 5.177 4.527 0.007 0.000 0.311 286 F C -0.079 175.665 175.800 -0.093 0.000 1.149 286 F CA -0.403 57.572 58.000 -0.042 0.000 0.930 286 F CB 0.299 39.270 39.000 -0.048 0.000 1.312 286 F HN 0.115 nan 8.300 nan 0.000 0.450 287 G N 1.411 110.211 108.800 0.001 0.000 2.525 287 G HA2 -0.181 3.784 3.960 0.008 0.000 0.248 287 G HA3 -0.181 3.784 3.960 0.008 0.000 0.248 287 G C -0.065 174.757 174.900 -0.130 0.000 1.238 287 G CA 0.757 45.782 45.100 -0.126 0.000 0.926 287 G HN 2.074 nan 8.290 nan 0.000 0.574 288 H N -0.537 118.468 119.070 -0.107 0.000 2.741 288 H HA -0.109 4.452 4.556 0.008 0.000 0.305 288 H C 1.496 176.818 175.328 -0.010 0.000 1.169 288 H CA 0.933 56.957 56.048 -0.039 0.000 1.144 288 H CB -1.407 28.319 29.762 -0.061 0.000 1.397 288 H HN 1.577 nan 8.280 nan 0.000 0.409 289 G N 0.298 109.167 108.800 0.114 0.000 2.441 289 G HA2 0.323 4.288 3.960 0.008 0.000 0.243 289 G HA3 0.323 4.288 3.960 0.008 0.000 0.243 289 G C 0.307 175.254 174.900 0.079 0.000 1.281 289 G CA -0.307 44.845 45.100 0.087 0.000 0.854 289 G HN 0.215 nan 8.290 nan 0.000 0.560 290 V N 1.756 121.706 119.914 0.059 0.000 2.599 290 V HA 0.065 4.190 4.120 0.008 0.000 0.300 290 V C 1.039 177.175 176.094 0.070 0.000 1.034 290 V CA 0.747 63.079 62.300 0.054 0.000 1.115 290 V CB 1.044 32.894 31.823 0.046 0.000 0.934 290 V HN 1.083 nan 8.190 nan 0.000 0.485 291 E N 4.130 124.380 120.200 0.082 0.000 2.949 291 E HA 0.404 4.759 4.350 0.008 0.000 0.182 291 E C 0.826 177.486 176.600 0.101 0.000 1.154 291 E CA 0.262 56.714 56.400 0.087 0.000 1.205 291 E CB 0.602 30.358 29.700 0.093 0.000 1.865 291 E HN 0.742 nan 8.360 nan 0.000 0.516 292 A N 1.626 124.522 122.820 0.127 0.000 2.401 292 A HA 0.390 4.715 4.320 0.008 0.000 0.259 292 A C 0.191 177.921 177.584 0.243 0.000 1.103 292 A CA 0.034 52.187 52.037 0.193 0.000 0.789 292 A CB 0.284 19.437 19.000 0.255 0.000 1.035 292 A HN 0.417 nan 8.150 nan 0.000 0.491 293 T N -0.815 113.863 114.554 0.206 0.000 2.923 293 T HA 0.698 5.053 4.350 0.008 0.000 0.281 293 T C 0.888 175.645 174.700 0.095 0.000 0.995 293 T CA -0.018 62.181 62.100 0.165 0.000 0.985 293 T CB 1.452 70.367 68.868 0.079 0.000 1.114 293 T HN 2.269 nan 8.240 nan 0.000 0.548 294 G N -0.490 108.312 108.800 0.002 0.000 2.131 294 G HA2 -0.200 3.765 3.960 0.008 0.000 0.201 294 G HA3 -0.200 3.765 3.960 0.008 0.000 0.201 294 G C -0.021 174.685 174.900 -0.323 0.000 1.000 294 G CA 0.090 45.081 45.100 -0.181 0.000 0.680 294 G HN 0.745 nan 8.290 nan 0.000 0.514 295 Y N -0.498 119.833 120.300 0.052 0.000 2.563 295 Y HA 0.423 4.979 4.550 0.009 0.000 0.250 295 Y C 2.015 177.960 175.900 0.074 0.000 1.126 295 Y CA 0.235 58.380 58.100 0.075 0.000 1.231 295 Y CB 1.135 39.645 38.460 0.084 0.000 1.288 295 Y HN 1.015 nan 8.280 nan 0.000 0.537 296 G N 0.793 109.684 108.800 0.153 0.000 2.157 296 G HA2 -0.264 3.701 3.960 0.008 0.000 0.248 296 G HA3 -0.264 3.701 3.960 0.008 0.000 0.248 296 G C 0.207 175.152 174.900 0.076 0.000 0.979 296 G CA 0.405 45.570 45.100 0.107 0.000 0.650 296 G HN 0.316 nan 8.290 nan 0.000 0.529 297 L N 0.753 122.015 121.223 0.064 0.000 3.168 297 L HA 0.322 4.667 4.340 0.008 0.000 0.277 297 L C -0.057 176.803 176.870 -0.017 0.000 1.308 297 L CA -0.499 54.327 54.840 -0.024 0.000 0.976 297 L CB 0.829 42.799 42.059 -0.148 0.000 1.383 297 L HN 0.051 nan 8.230 nan 0.000 0.572 298 D N 2.454 122.866 120.400 0.020 0.000 2.558 298 D HA 0.285 4.930 4.640 0.008 0.000 0.221 298 D C -0.388 175.921 176.300 0.015 0.000 1.143 298 D CA 0.194 54.208 54.000 0.023 0.000 1.010 298 D CB 0.398 41.220 40.800 0.037 0.000 1.068 298 D HN 0.091 nan 8.370 nan 0.000 0.511 299 V N -0.121 119.794 119.914 0.001 0.000 2.925 299 V HA 0.550 4.675 4.120 0.008 0.000 0.311 299 V C -0.429 175.676 176.094 0.017 0.000 1.104 299 V CA -1.316 60.990 62.300 0.010 0.000 0.954 299 V CB 2.010 33.832 31.823 -0.001 0.000 1.022 299 V HN 0.102 nan 8.190 nan 0.000 0.427 300 K N 2.464 122.887 120.400 0.038 0.000 2.267 300 K HA 0.626 4.951 4.320 0.008 0.000 0.282 300 K C -0.161 176.481 176.600 0.070 0.000 1.078 300 K CA -0.493 55.825 56.287 0.052 0.000 0.903 300 K CB 1.062 33.596 32.500 0.056 0.000 1.111 300 K HN 0.857 nan 8.250 nan 0.000 0.475 301 L N 2.348 123.616 121.223 0.074 0.000 2.701 301 L HA 0.157 4.503 4.340 0.008 0.000 0.238 301 L C 0.309 177.249 176.870 0.117 0.000 1.106 301 L CA -0.192 54.710 54.840 0.103 0.000 0.898 301 L CB 0.618 42.733 42.059 0.093 0.000 1.188 301 L HN 0.706 nan 8.230 nan 0.000 0.508 302 S N 0.000 115.758 115.700 0.097 0.000 2.498 302 S HA 0.000 4.475 4.470 0.008 0.000 0.327 302 S CA 0.000 58.257 58.200 0.094 0.000 1.107 302 S CB 0.000 63.257 63.200 0.095 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517