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 1cwq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQITGRPEWI WLALGTALMG LGTLYFLVKG MGVSDPDAKK FYAITTLVPA DATA SEQUENCE IAFTMYLSML LGYGLTMVPF GGEQNPIYWA RYADWLFTTP LLLLDLALLV DATA SEQUENCE DADQGTILAL VGADGIMIGT GLVGALTKVY SYRFVWWAIS TAAMLYILYV DATA SEQUENCE LFFGFTSKAE SMRPEVASTF KVLRNVTVVL WSAYPVVWLI GSEGAGIVPL DATA SEQUENCE NIETLLFMVL DVSAKVGFGL ILLRSRAIFG EAEAPEPS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 Q N 0.344 120.143 119.800 -0.002 0.000 1.967 3 Q HA 0.124 4.465 4.340 0.002 0.000 0.196 3 Q C 1.260 177.263 176.000 0.006 0.000 0.978 3 Q CA 2.062 57.863 55.803 -0.003 0.000 0.833 3 Q CB -0.055 28.677 28.738 -0.010 0.000 0.898 3 Q HN 0.649 nan 8.270 nan 0.000 0.446 4 I N 0.325 120.894 120.570 -0.001 0.000 3.854 4 I HA -0.044 4.127 4.170 0.002 0.000 0.312 4 I C 2.192 178.307 176.117 -0.002 0.000 1.273 4 I CA 0.824 62.124 61.300 0.001 0.000 1.298 4 I CB -0.423 37.571 38.000 -0.010 0.000 1.071 4 I HN 0.251 nan 8.210 nan 0.000 0.428 5 T N -0.819 113.726 114.554 -0.015 0.000 2.564 5 T HA 0.048 4.400 4.350 0.002 0.000 0.259 5 T C 1.212 175.905 174.700 -0.012 0.000 1.087 5 T CA 0.920 62.997 62.100 -0.039 0.000 1.184 5 T CB -0.977 67.853 68.868 -0.063 0.000 0.864 5 T HN 0.299 nan 8.240 nan 0.000 0.403 6 G N -0.596 108.219 108.800 0.025 0.000 2.609 6 G HA2 0.626 4.587 3.960 0.002 0.000 0.308 6 G HA3 0.626 4.587 3.960 0.002 0.000 0.308 6 G C -0.117 174.872 174.900 0.149 0.000 1.369 6 G CA -0.652 44.523 45.100 0.124 0.000 0.958 6 G HN 0.299 nan 8.290 nan 0.000 0.499 7 R N 1.507 122.117 120.500 0.183 0.000 4.137 7 R HA 0.087 4.428 4.340 0.002 0.000 0.082 7 R C -1.329 175.155 176.300 0.306 0.000 0.716 7 R CA 0.342 56.563 56.100 0.202 0.000 1.733 7 R CB -0.278 30.091 30.300 0.117 0.000 1.564 7 R HN 0.393 nan 8.270 nan 0.000 0.427 8 P HA -0.147 nan 4.420 nan 0.000 0.216 8 P C 0.842 178.168 177.300 0.044 0.000 1.150 8 P CA 1.384 64.574 63.100 0.150 0.000 0.843 8 P CB -0.145 31.627 31.700 0.120 0.000 0.787 9 E N -0.039 120.241 120.200 0.133 0.000 2.511 9 E HA -0.145 4.206 4.350 0.002 0.000 0.196 9 E C 1.715 178.309 176.600 -0.011 0.000 1.066 9 E CA 0.340 56.812 56.400 0.120 0.000 0.871 9 E CB -1.272 28.596 29.700 0.280 0.000 0.863 9 E HN 0.538 nan 8.360 nan 0.000 0.520 10 W N 1.921 123.185 121.300 -0.060 0.000 2.321 10 W HA -0.212 4.450 4.660 0.002 0.000 0.306 10 W C 1.574 178.001 176.519 -0.155 0.000 1.217 10 W CA 0.631 57.932 57.345 -0.072 0.000 1.257 10 W CB -0.999 28.427 29.460 -0.058 0.000 1.145 10 W HN -0.067 nan 8.180 nan 0.000 0.509 11 I N 0.257 119.954 120.570 -1.455 0.000 2.151 11 I HA -0.313 3.858 4.170 0.002 0.000 0.243 11 I C 2.487 178.120 176.117 -0.807 0.000 1.080 11 I CA 2.447 62.769 61.300 -1.631 0.000 1.339 11 I CB -1.012 35.840 38.000 -1.913 0.000 1.039 11 I HN -0.006 nan 8.210 nan 0.000 0.409 12 W N 0.067 121.221 121.300 -0.245 0.000 2.388 12 W HA -0.135 4.526 4.660 0.002 0.000 0.294 12 W C 2.357 178.873 176.519 -0.006 0.000 1.212 12 W CA -0.481 56.805 57.345 -0.099 0.000 1.271 12 W CB -0.434 29.001 29.460 -0.043 0.000 1.126 12 W HN 0.055 nan 8.180 nan 0.000 0.535 13 L N 0.813 122.151 121.223 0.192 0.000 2.056 13 L HA -0.106 4.236 4.340 0.002 0.000 0.207 13 L C 2.549 179.531 176.870 0.185 0.000 1.078 13 L CA 2.100 57.078 54.840 0.232 0.000 0.749 13 L CB -1.691 40.441 42.059 0.121 0.000 0.901 13 L HN 0.017 nan 8.230 nan 0.000 0.433 14 A N -1.042 121.852 122.820 0.122 0.000 1.877 14 A HA -0.190 4.131 4.320 0.002 0.000 0.216 14 A C 2.373 179.990 177.584 0.055 0.000 1.186 14 A CA 1.660 53.773 52.037 0.126 0.000 0.620 14 A CB -0.830 18.293 19.000 0.206 0.000 0.822 14 A HN 0.366 nan 8.150 nan 0.000 0.443 15 L N -0.681 120.547 121.223 0.008 0.000 2.046 15 L HA -0.137 4.204 4.340 0.002 0.000 0.208 15 L C 2.672 179.520 176.870 -0.037 0.000 1.077 15 L CA 1.377 56.224 54.840 0.012 0.000 0.747 15 L CB -0.756 41.342 42.059 0.065 0.000 0.896 15 L HN 0.502 nan 8.230 nan 0.000 0.432 16 G N -1.115 107.628 108.800 -0.095 0.000 2.491 16 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 16 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 16 G C 1.441 176.067 174.900 -0.457 0.000 1.180 16 G CA 1.339 46.137 45.100 -0.503 0.000 0.774 16 G HN 0.328 nan 8.290 nan 0.000 0.562 17 T N 1.690 116.147 114.554 -0.161 0.000 2.665 17 T HA -0.095 4.256 4.350 0.002 0.000 0.268 17 T C 2.799 177.583 174.700 0.140 0.000 1.035 17 T CA 1.961 64.070 62.100 0.016 0.000 1.151 17 T CB -0.513 68.379 68.868 0.040 0.000 0.862 17 T HN 0.418 nan 8.240 nan 0.000 0.438 18 A N 1.261 124.134 122.820 0.088 0.000 1.858 18 A HA -0.019 4.303 4.320 0.002 0.000 0.216 18 A C 2.342 179.959 177.584 0.055 0.000 1.190 18 A CA 1.353 53.448 52.037 0.097 0.000 0.617 18 A CB -0.937 18.099 19.000 0.059 0.000 0.827 18 A HN 0.492 nan 8.150 nan 0.000 0.443 19 L N -1.057 120.166 121.223 -0.000 0.000 2.131 19 L HA -0.204 4.138 4.340 0.002 0.000 0.210 19 L C 2.728 179.598 176.870 0.000 0.000 1.092 19 L CA 1.010 55.839 54.840 -0.019 0.000 0.759 19 L CB -0.527 41.505 42.059 -0.044 0.000 0.903 19 L HN 0.371 nan 8.230 nan 0.000 0.435 20 M N -0.609 119.009 119.600 0.029 0.000 2.254 20 M HA -0.024 4.457 4.480 0.002 0.000 0.265 20 M C 2.355 178.736 176.300 0.136 0.000 1.066 20 M CA 1.490 56.857 55.300 0.111 0.000 1.123 20 M CB -1.514 31.185 32.600 0.165 0.000 1.388 20 M HN 0.258 nan 8.290 nan 0.000 0.425 21 G N 0.743 109.640 108.800 0.161 0.000 2.414 21 G HA2 -0.136 3.825 3.960 0.002 0.000 0.215 21 G HA3 -0.136 3.825 3.960 0.002 0.000 0.215 21 G C 1.514 176.347 174.900 -0.111 0.000 1.188 21 G CA 0.238 45.272 45.100 -0.109 0.000 0.783 21 G HN 0.261 nan 8.290 nan 0.000 0.537 22 L N 1.487 122.682 121.223 -0.048 0.000 2.083 22 L HA -0.028 4.313 4.340 0.002 0.000 0.209 22 L C 3.063 179.885 176.870 -0.081 0.000 1.083 22 L CA 1.870 56.677 54.840 -0.056 0.000 0.752 22 L CB -1.675 40.356 42.059 -0.047 0.000 0.899 22 L HN 0.334 nan 8.230 nan 0.000 0.433 23 G N -0.802 107.938 108.800 -0.100 0.000 2.421 23 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 23 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 23 G C 1.610 176.377 174.900 -0.222 0.000 1.171 23 G CA 1.244 46.206 45.100 -0.230 0.000 0.775 23 G HN 0.338 nan 8.290 nan 0.000 0.543 24 T N 1.504 116.046 114.554 -0.020 0.000 2.708 24 T HA -0.045 4.306 4.350 0.002 0.000 0.266 24 T C 2.415 177.135 174.700 0.033 0.000 1.037 24 T CA 0.940 63.086 62.100 0.076 0.000 1.146 24 T CB -0.225 68.651 68.868 0.013 0.000 0.865 24 T HN 0.140 nan 8.240 nan 0.000 0.435 25 L N -0.452 120.751 121.223 -0.033 0.000 2.083 25 L HA -0.094 4.247 4.340 0.002 0.000 0.209 25 L C 2.411 179.293 176.870 0.021 0.000 1.083 25 L CA 1.459 56.289 54.840 -0.017 0.000 0.752 25 L CB -0.553 41.486 42.059 -0.034 0.000 0.899 25 L HN 0.275 nan 8.230 nan 0.000 0.433 26 Y N 0.230 120.451 120.300 -0.131 0.000 2.163 26 Y HA -0.236 4.315 4.550 0.002 0.000 0.288 26 Y C 2.305 178.208 175.900 0.004 0.000 1.136 26 Y CA 1.327 59.350 58.100 -0.128 0.000 1.147 26 Y CB -0.320 37.978 38.460 -0.269 0.000 0.987 26 Y HN -0.033 nan 8.280 nan 0.000 0.509 27 F N -0.132 119.834 119.950 0.026 0.000 2.216 27 F HA -0.175 4.353 4.527 0.002 0.000 0.300 27 F C 2.380 178.184 175.800 0.008 0.000 1.085 27 F CA 1.127 59.140 58.000 0.021 0.000 1.326 27 F CB -1.320 37.768 39.000 0.147 0.000 1.027 27 F HN 0.185 nan 8.300 nan 0.000 0.497 28 L N -0.375 120.946 121.223 0.163 0.000 1.994 28 L HA -0.203 4.139 4.340 0.002 0.000 0.208 28 L C 2.219 179.078 176.870 -0.017 0.000 1.071 28 L CA 1.389 56.270 54.840 0.069 0.000 0.745 28 L CB -0.567 41.515 42.059 0.038 0.000 0.892 28 L HN -0.063 nan 8.230 nan 0.000 0.431 29 V N 0.216 120.095 119.914 -0.058 0.000 2.343 29 V HA -0.269 3.853 4.120 0.002 0.000 0.247 29 V C 2.747 178.757 176.094 -0.140 0.000 1.051 29 V CA 1.849 64.094 62.300 -0.092 0.000 1.036 29 V CB -0.848 30.923 31.823 -0.086 0.000 0.654 29 V HN 0.426 nan 8.190 nan 0.000 0.451 30 K N 0.562 120.842 120.400 -0.200 0.000 2.063 30 K HA -0.157 4.164 4.320 0.002 0.000 0.208 30 K C 2.158 178.590 176.600 -0.279 0.000 1.048 30 K CA 1.691 57.883 56.287 -0.159 0.000 0.928 30 K CB -0.890 31.588 32.500 -0.035 0.000 0.713 30 K HN 0.578 nan 8.250 nan 0.000 0.442 31 G N 0.776 109.343 108.800 -0.389 0.000 2.598 31 G HA2 -0.103 3.858 3.960 0.002 0.000 0.215 31 G HA3 -0.103 3.858 3.960 0.002 0.000 0.215 31 G C 0.691 175.336 174.900 -0.425 0.000 1.131 31 G CA -0.136 44.478 45.100 -0.810 0.000 0.785 31 G HN 0.195 nan 8.290 nan 0.000 0.539 32 M N 0.931 120.391 119.600 -0.233 0.000 2.303 32 M HA 0.336 4.817 4.480 0.002 0.000 0.350 32 M C 1.495 177.722 176.300 -0.122 0.000 1.518 32 M CA 1.260 56.477 55.300 -0.139 0.000 1.070 32 M CB 0.720 33.267 32.600 -0.088 0.000 1.910 32 M HN 0.277 nan 8.290 nan 0.000 0.458 33 G N 1.987 110.732 108.800 -0.093 0.000 2.313 33 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 33 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 33 G C 0.004 174.880 174.900 -0.040 0.000 1.023 33 G CA -0.418 44.649 45.100 -0.055 0.000 0.626 33 G HN 0.551 nan 8.290 nan 0.000 0.503 34 V N 2.599 122.461 119.914 -0.086 0.000 2.486 34 V HA 0.274 4.395 4.120 0.002 0.000 0.290 34 V C 1.455 177.554 176.094 0.008 0.000 0.991 34 V CA 1.574 63.859 62.300 -0.025 0.000 1.142 34 V CB 1.092 32.824 31.823 -0.153 0.000 0.926 34 V HN 0.415 nan 8.190 nan 0.000 0.472 35 S N 2.230 117.965 115.700 0.059 0.000 2.502 35 S HA 0.066 4.537 4.470 0.002 0.000 0.215 35 S C 0.408 175.048 174.600 0.067 0.000 1.009 35 S CA -0.318 57.909 58.200 0.046 0.000 0.908 35 S CB 0.000 63.225 63.200 0.040 0.000 0.801 35 S HN 0.949 nan 8.310 nan 0.000 0.505 36 D N 3.866 124.340 120.400 0.124 0.000 2.472 36 D HA 0.046 4.687 4.640 0.002 0.000 0.248 36 D C -1.288 175.047 176.300 0.059 0.000 1.174 36 D CA -0.981 53.100 54.000 0.136 0.000 0.883 36 D CB 0.482 41.446 40.800 0.273 0.000 1.149 36 D HN 0.147 nan 8.370 nan 0.000 0.488 37 P HA -0.239 nan 4.420 nan 0.000 0.213 37 P C 0.659 177.935 177.300 -0.040 0.000 1.170 37 P CA 1.283 64.381 63.100 -0.003 0.000 0.902 37 P CB 0.329 32.028 31.700 -0.003 0.000 0.789 38 D N 0.042 120.417 120.400 -0.041 0.000 2.123 38 D HA -0.118 4.523 4.640 0.002 0.000 0.196 38 D C 2.185 178.416 176.300 -0.115 0.000 0.992 38 D CA 1.639 55.575 54.000 -0.106 0.000 0.833 38 D CB -0.626 40.160 40.800 -0.023 0.000 0.954 38 D HN 0.146 nan 8.370 nan 0.000 0.455 39 A N 1.455 124.234 122.820 -0.068 0.000 1.908 39 A HA -0.228 4.093 4.320 0.002 0.000 0.218 39 A C 2.089 179.727 177.584 0.090 0.000 1.181 39 A CA 1.472 53.451 52.037 -0.097 0.000 0.627 39 A CB -0.448 18.330 19.000 -0.370 0.000 0.818 39 A HN 0.138 nan 8.150 nan 0.000 0.445 40 K N -0.324 120.100 120.400 0.040 0.000 2.113 40 K HA -0.179 4.143 4.320 0.002 0.000 0.208 40 K C 2.098 178.706 176.600 0.013 0.000 1.047 40 K CA 1.712 58.030 56.287 0.052 0.000 0.928 40 K CB -0.162 32.339 32.500 0.002 0.000 0.716 40 K HN 0.458 nan 8.250 nan 0.000 0.446 41 K N -0.131 120.195 120.400 -0.123 0.000 2.025 41 K HA -0.098 4.223 4.320 0.002 0.000 0.207 41 K C 2.011 178.489 176.600 -0.204 0.000 1.049 41 K CA 1.365 57.516 56.287 -0.226 0.000 0.933 41 K CB -0.155 32.088 32.500 -0.428 0.000 0.714 41 K HN 0.025 nan 8.250 nan 0.000 0.438 42 F N -0.200 119.702 119.950 -0.080 0.000 2.216 42 F HA -0.165 4.363 4.527 0.002 0.000 0.300 42 F C 2.089 177.765 175.800 -0.207 0.000 1.085 42 F CA 1.060 58.967 58.000 -0.156 0.000 1.326 42 F CB -0.669 38.176 39.000 -0.258 0.000 1.027 42 F HN 0.043 nan 8.300 nan 0.000 0.497 43 Y N -0.294 120.039 120.300 0.054 0.000 2.184 43 Y HA -0.075 4.476 4.550 0.002 0.000 0.290 43 Y C 2.502 178.397 175.900 -0.009 0.000 1.129 43 Y CA 1.025 59.120 58.100 -0.008 0.000 1.144 43 Y CB -1.029 37.422 38.460 -0.014 0.000 0.995 43 Y HN -0.007 nan 8.280 nan 0.000 0.513 44 A N 0.310 123.218 122.820 0.147 0.000 1.865 44 A HA -0.195 4.127 4.320 0.002 0.000 0.217 44 A C 2.258 179.878 177.584 0.060 0.000 1.191 44 A CA 2.000 54.087 52.037 0.083 0.000 0.623 44 A CB -1.143 17.880 19.000 0.039 0.000 0.826 44 A HN 0.446 nan 8.150 nan 0.000 0.444 45 I N -0.469 120.125 120.570 0.040 0.000 2.127 45 I HA -0.250 3.921 4.170 0.002 0.000 0.241 45 I C 2.531 178.674 176.117 0.043 0.000 1.075 45 I CA 1.942 63.268 61.300 0.044 0.000 1.334 45 I CB -0.723 37.307 38.000 0.050 0.000 1.040 45 I HN 0.267 nan 8.210 nan 0.000 0.405 46 T N -0.393 114.165 114.554 0.005 0.000 2.915 46 T HA -0.122 4.230 4.350 0.002 0.000 0.269 46 T C 1.827 176.481 174.700 -0.076 0.000 1.071 46 T CA 1.645 63.692 62.100 -0.089 0.000 1.132 46 T CB -0.236 68.473 68.868 -0.265 0.000 0.878 46 T HN 0.374 nan 8.240 nan 0.000 0.479 47 T N 1.963 116.539 114.554 0.037 0.000 2.851 47 T HA 0.183 4.534 4.350 0.002 0.000 0.262 47 T C 1.959 176.770 174.700 0.185 0.000 1.043 47 T CA 0.502 62.718 62.100 0.193 0.000 1.140 47 T CB -0.291 68.698 68.868 0.202 0.000 0.872 47 T HN 0.226 nan 8.240 nan 0.000 0.446 48 L N 0.924 122.221 121.223 0.122 0.000 2.127 48 L HA -0.108 4.233 4.340 0.002 0.000 0.211 48 L C 2.563 179.513 176.870 0.134 0.000 1.089 48 L CA 0.736 55.641 54.840 0.108 0.000 0.757 48 L CB -0.622 41.481 42.059 0.073 0.000 0.899 48 L HN 0.141 nan 8.230 nan 0.000 0.434 49 V N 0.739 120.736 119.914 0.137 0.000 2.219 49 V HA -0.219 3.902 4.120 0.002 0.000 0.248 49 V C -0.184 176.032 176.094 0.203 0.000 1.053 49 V CA 2.556 64.948 62.300 0.152 0.000 1.009 49 V CB -1.727 30.164 31.823 0.114 0.000 0.636 49 V HN 0.401 nan 8.190 nan 0.000 0.445 50 P HA -0.090 nan 4.420 nan 0.000 0.223 50 P C 1.448 178.905 177.300 0.262 0.000 1.151 50 P CA 1.904 65.165 63.100 0.269 0.000 0.787 50 P CB 0.022 31.911 31.700 0.315 0.000 0.788 51 A N 0.382 123.337 122.820 0.224 0.000 1.873 51 A HA -0.116 4.206 4.320 0.002 0.000 0.215 51 A C 2.355 180.097 177.584 0.264 0.000 1.186 51 A CA 1.185 53.346 52.037 0.206 0.000 0.616 51 A CB -1.455 17.625 19.000 0.134 0.000 0.823 51 A HN 0.102 nan 8.150 nan 0.000 0.442 52 I N -0.311 120.381 120.570 0.203 0.000 2.202 52 I HA -0.257 3.915 4.170 0.002 0.000 0.242 52 I C 2.983 179.222 176.117 0.204 0.000 1.091 52 I CA 1.037 62.441 61.300 0.175 0.000 1.368 52 I CB -0.328 37.762 38.000 0.150 0.000 1.058 52 I HN 0.356 nan 8.210 nan 0.000 0.410 53 A N 0.755 123.723 122.820 0.247 0.000 1.933 53 A HA -0.273 4.048 4.320 0.002 0.000 0.218 53 A C 2.236 180.018 177.584 0.330 0.000 1.175 53 A CA 1.512 53.724 52.037 0.292 0.000 0.628 53 A CB -1.025 18.186 19.000 0.352 0.000 0.814 53 A HN 0.495 nan 8.150 nan 0.000 0.444 54 F N 1.517 121.574 119.950 0.178 0.000 2.091 54 F HA -0.210 4.317 4.527 0.001 0.000 0.299 54 F C 2.353 178.231 175.800 0.130 0.000 1.103 54 F CA 2.490 60.576 58.000 0.142 0.000 1.228 54 F CB -0.902 38.153 39.000 0.092 0.000 0.984 54 F HN 0.196 nan 8.300 nan 0.000 0.477 55 T N 1.325 115.880 114.554 0.001 0.000 2.684 55 T HA -0.204 4.148 4.350 0.002 0.000 0.267 55 T C 1.975 176.577 174.700 -0.163 0.000 1.036 55 T CA 1.888 63.910 62.100 -0.130 0.000 1.148 55 T CB -0.215 68.691 68.868 0.063 0.000 0.863 55 T HN 0.198 nan 8.240 nan 0.000 0.436 56 M N -0.384 119.166 119.600 -0.084 0.000 2.254 56 M HA 0.077 4.558 4.480 0.002 0.000 0.265 56 M C 1.960 178.109 176.300 -0.251 0.000 1.066 56 M CA 1.188 56.386 55.300 -0.169 0.000 1.123 56 M CB -1.108 31.382 32.600 -0.183 0.000 1.388 56 M HN 0.286 nan 8.290 nan 0.000 0.425 57 Y N 0.454 120.634 120.300 -0.200 0.000 2.224 57 Y HA -0.216 4.335 4.550 0.001 0.000 0.289 57 Y C 2.337 178.109 175.900 -0.214 0.000 1.146 57 Y CA 1.261 59.247 58.100 -0.189 0.000 1.182 57 Y CB -0.365 38.025 38.460 -0.116 0.000 0.983 57 Y HN 0.112 nan 8.280 nan 0.000 0.524 58 L N -0.345 120.777 121.223 -0.169 0.000 2.093 58 L HA -0.158 4.183 4.340 0.002 0.000 0.208 58 L C 2.542 179.339 176.870 -0.122 0.000 1.085 58 L CA 2.035 56.756 54.840 -0.199 0.000 0.755 58 L CB -1.000 40.820 42.059 -0.398 0.000 0.904 58 L HN 0.248 nan 8.230 nan 0.000 0.435 59 S N -1.031 114.586 115.700 -0.138 0.000 2.382 59 S HA -0.255 4.216 4.470 0.002 0.000 0.228 59 S C 1.975 176.554 174.600 -0.036 0.000 1.027 59 S CA 1.684 59.848 58.200 -0.059 0.000 0.991 59 S CB -0.662 62.496 63.200 -0.071 0.000 0.823 59 S HN 0.527 nan 8.310 nan 0.000 0.469 60 M N 0.211 119.729 119.600 -0.138 0.000 2.200 60 M HA 0.111 4.592 4.480 0.002 0.000 0.265 60 M C 2.245 178.549 176.300 0.006 0.000 1.066 60 M CA 0.972 56.206 55.300 -0.110 0.000 1.127 60 M CB -0.441 31.895 32.600 -0.439 0.000 1.379 60 M HN 0.380 nan 8.290 nan 0.000 0.420 61 L N 0.748 121.968 121.223 -0.005 0.000 2.056 61 L HA -0.105 4.236 4.340 0.002 0.000 0.207 61 L C 1.880 178.794 176.870 0.072 0.000 1.078 61 L CA 1.798 56.678 54.840 0.066 0.000 0.749 61 L CB -0.395 41.708 42.059 0.072 0.000 0.901 61 L HN 0.247 nan 8.230 nan 0.000 0.433 62 L N -0.885 120.368 121.223 0.050 0.000 2.552 62 L HA 0.184 4.525 4.340 0.002 0.000 0.227 62 L C 1.707 178.631 176.870 0.089 0.000 1.146 62 L CA 0.660 55.534 54.840 0.057 0.000 0.858 62 L CB -0.695 41.393 42.059 0.048 0.000 0.969 62 L HN 0.580 nan 8.230 nan 0.000 0.451 63 G N -0.890 107.976 108.800 0.111 0.000 2.195 63 G HA2 -0.412 3.550 3.960 0.002 0.000 0.246 63 G HA3 -0.412 3.550 3.960 0.002 0.000 0.246 63 G C 0.702 175.666 174.900 0.108 0.000 0.984 63 G CA 0.455 45.621 45.100 0.111 0.000 0.633 63 G HN 0.329 nan 8.290 nan 0.000 0.525 64 Y N 1.405 121.727 120.300 0.035 0.000 2.145 64 Y HA 0.163 4.715 4.550 0.004 0.000 0.286 64 Y C 2.437 178.390 175.900 0.089 0.000 1.145 64 Y CA 2.618 60.766 58.100 0.080 0.000 1.148 64 Y CB -0.307 38.195 38.460 0.070 0.000 0.981 64 Y HN 0.279 nan 8.280 nan 0.000 0.507 65 G N 0.230 109.006 108.800 -0.040 0.000 3.374 65 G HA2 0.260 4.221 3.960 0.002 0.000 0.252 65 G HA3 0.260 4.221 3.960 0.002 0.000 0.252 65 G C -0.781 173.716 174.900 -0.671 0.000 1.326 65 G CA -0.071 44.584 45.100 -0.741 0.000 1.133 65 G HN 0.217 nan 8.290 nan 0.000 0.528 66 L N -0.074 121.024 121.223 -0.207 0.000 2.365 66 L HA 0.849 5.191 4.340 0.002 0.000 0.273 66 L C -0.586 176.290 176.870 0.009 0.000 1.000 66 L CA -0.391 54.321 54.840 -0.213 0.000 0.819 66 L CB 2.662 44.555 42.059 -0.276 0.000 1.284 66 L HN -0.056 nan 8.230 nan 0.000 0.418 67 T N 4.629 119.206 114.554 0.038 0.000 2.883 67 T HA 0.616 4.967 4.350 0.002 0.000 0.301 67 T C -1.075 173.617 174.700 -0.014 0.000 1.158 67 T CA -0.728 61.413 62.100 0.070 0.000 1.007 67 T CB 0.974 69.945 68.868 0.172 0.000 1.186 67 T HN 0.524 nan 8.240 nan 0.000 0.499 68 M N 3.434 123.017 119.600 -0.029 0.000 2.209 68 M HA 0.491 4.973 4.480 0.002 0.000 0.355 68 M C -0.775 175.512 176.300 -0.022 0.000 1.171 68 M CA -0.757 54.513 55.300 -0.050 0.000 1.069 68 M CB 0.987 33.549 32.600 -0.064 0.000 1.622 68 M HN 0.306 nan 8.290 nan 0.000 0.459 69 V N 6.197 126.102 119.914 -0.015 0.000 2.407 69 V HA 0.392 4.513 4.120 0.002 0.000 0.291 69 V C -2.146 173.942 176.094 -0.011 0.000 1.018 69 V CA -1.485 60.854 62.300 0.064 0.000 0.842 69 V CB 1.946 33.906 31.823 0.228 0.000 0.996 69 V HN 0.627 nan 8.190 nan 0.000 0.426 70 P HA 0.413 nan 4.420 nan 0.000 0.276 70 P C -1.101 176.274 177.300 0.126 0.000 1.253 70 P CA 0.142 63.223 63.100 -0.031 0.000 0.766 70 P CB 0.451 32.149 31.700 -0.002 0.000 0.845 71 F N -1.020 118.935 119.950 0.008 0.000 2.746 71 F HA 0.541 5.069 4.527 0.002 0.000 0.311 71 F C 0.448 176.235 175.800 -0.022 0.000 1.135 71 F CA -0.360 57.659 58.000 0.031 0.000 0.954 71 F CB 0.168 39.230 39.000 0.103 0.000 1.276 71 F HN 0.525 nan 8.300 nan 0.000 0.440 72 G N 0.324 109.250 108.800 0.210 0.000 2.166 72 G HA2 0.260 4.221 3.960 0.002 0.000 0.260 72 G HA3 0.260 4.221 3.960 0.002 0.000 0.260 72 G C 1.209 176.052 174.900 -0.096 0.000 0.986 72 G CA 0.891 45.955 45.100 -0.060 0.000 0.683 72 G HN 2.986 nan 8.290 nan 0.000 0.527 73 G N -1.630 107.135 108.800 -0.058 0.000 2.353 73 G HA2 0.149 4.110 3.960 0.002 0.000 0.294 73 G HA3 0.149 4.110 3.960 0.002 0.000 0.294 73 G C -0.209 174.625 174.900 -0.110 0.000 1.077 73 G CA 1.157 46.216 45.100 -0.070 0.000 1.098 73 G HN 1.335 nan 8.290 nan 0.000 0.511 74 E N -1.315 118.790 120.200 -0.158 0.000 2.427 74 E HA 0.220 4.571 4.350 0.002 0.000 0.279 74 E C -1.033 175.420 176.600 -0.246 0.000 1.120 74 E CA -0.752 55.534 56.400 -0.190 0.000 0.869 74 E CB 0.654 30.225 29.700 -0.215 0.000 1.393 74 E HN 0.160 nan 8.360 nan 0.000 0.443 75 Q N 1.786 121.461 119.800 -0.208 0.000 2.430 75 Q HA 0.400 4.741 4.340 0.002 0.000 0.245 75 Q C -0.773 175.080 176.000 -0.246 0.000 1.021 75 Q CA -0.300 55.383 55.803 -0.200 0.000 0.867 75 Q CB 0.562 29.226 28.738 -0.123 0.000 1.210 75 Q HN 0.247 nan 8.270 nan 0.000 0.487 76 N N 3.946 122.430 118.700 -0.360 0.000 2.422 76 N HA 0.298 5.039 4.740 0.002 0.000 0.266 76 N C -2.553 172.863 175.510 -0.156 0.000 1.007 76 N CA -1.535 51.316 53.050 -0.331 0.000 0.941 76 N CB 1.335 39.418 38.487 -0.673 0.000 1.115 76 N HN 0.069 nan 8.380 nan 0.000 0.492 77 P HA 0.163 nan 4.420 nan 0.000 0.269 77 P C -0.433 176.775 177.300 -0.154 0.000 1.252 77 P CA 0.155 63.158 63.100 -0.160 0.000 0.780 77 P CB 0.411 32.014 31.700 -0.163 0.000 0.829 78 I N 4.740 125.226 120.570 -0.140 0.000 2.389 78 I HA 0.194 4.366 4.170 0.002 0.000 0.288 78 I C -0.200 175.855 176.117 -0.103 0.000 0.999 78 I CA -1.118 60.163 61.300 -0.032 0.000 1.129 78 I CB 0.946 39.016 38.000 0.116 0.000 1.288 78 I HN 0.300 nan 8.210 nan 0.000 0.444 79 Y N 6.142 126.458 120.300 0.026 0.000 2.627 79 Y HA 0.064 4.615 4.550 0.002 0.000 0.347 79 Y C 1.314 177.155 175.900 -0.099 0.000 1.099 79 Y CA -0.353 57.657 58.100 -0.150 0.000 1.408 79 Y CB 0.321 38.646 38.460 -0.225 0.000 1.247 79 Y HN 0.629 nan 8.280 nan 0.000 0.506 80 W N 0.851 122.235 121.300 0.140 0.000 2.467 80 W HA -0.008 4.653 4.660 0.001 0.000 0.275 80 W C 1.254 177.847 176.519 0.123 0.000 1.239 80 W CA 0.879 58.343 57.345 0.198 0.000 1.266 80 W CB -0.888 28.607 29.460 0.057 0.000 1.112 80 W HN 0.537 nan 8.180 nan 0.000 0.576 81 A N 2.304 124.591 122.820 -0.888 0.000 1.986 81 A HA -0.244 4.078 4.320 0.002 0.000 0.220 81 A C 2.180 179.435 177.584 -0.548 0.000 1.171 81 A CA 2.095 53.604 52.037 -0.879 0.000 0.640 81 A CB -0.883 17.556 19.000 -0.935 0.000 0.811 81 A HN 0.383 nan 8.150 nan 0.000 0.451 82 R N -1.762 118.295 120.500 -0.739 0.000 2.105 82 R HA -0.190 4.151 4.340 0.002 0.000 0.239 82 R C 1.938 177.326 176.300 -1.522 0.000 1.135 82 R CA 1.878 57.178 56.100 -1.333 0.000 0.967 82 R CB -0.561 28.664 30.300 -1.791 0.000 0.861 82 R HN 0.724 nan 8.270 nan 0.000 0.442 83 Y N 0.359 120.267 120.300 -0.654 0.000 2.293 83 Y HA -0.089 4.462 4.550 0.002 0.000 0.291 83 Y C 2.565 178.387 175.900 -0.131 0.000 1.137 83 Y CA 0.874 58.792 58.100 -0.305 0.000 1.202 83 Y CB -0.427 37.991 38.460 -0.070 0.000 0.990 83 Y HN 0.103 nan 8.280 nan 0.000 0.537 84 A N -0.024 122.847 122.820 0.084 0.000 1.930 84 A HA -0.210 4.111 4.320 0.002 0.000 0.217 84 A C 2.029 179.698 177.584 0.142 0.000 1.175 84 A CA 1.842 53.982 52.037 0.172 0.000 0.627 84 A CB -0.702 18.497 19.000 0.332 0.000 0.815 84 A HN 0.455 nan 8.150 nan 0.000 0.443 85 D N -0.786 119.594 120.400 -0.034 0.000 2.077 85 D HA -0.195 4.447 4.640 0.002 0.000 0.193 85 D C 1.783 178.184 176.300 0.168 0.000 0.989 85 D CA 1.460 55.478 54.000 0.030 0.000 0.831 85 D CB -0.415 40.271 40.800 -0.189 0.000 0.979 85 D HN 0.516 nan 8.370 nan 0.000 0.449 86 W N 0.838 122.084 121.300 -0.089 0.000 2.350 86 W HA -0.113 4.548 4.660 0.002 0.000 0.289 86 W C 2.361 178.796 176.519 -0.140 0.000 1.215 86 W CA 0.092 57.338 57.345 -0.165 0.000 1.236 86 W CB -1.591 27.699 29.460 -0.282 0.000 1.130 86 W HN 0.140 nan 8.180 nan 0.000 0.541 87 L N -0.354 120.900 121.223 0.052 0.000 2.051 87 L HA -0.233 4.108 4.340 0.002 0.000 0.214 87 L C 2.011 178.705 176.870 -0.292 0.000 1.076 87 L CA 2.070 56.791 54.840 -0.199 0.000 0.758 87 L CB -1.025 40.771 42.059 -0.440 0.000 0.890 87 L HN -0.150 nan 8.230 nan 0.000 0.433 88 F N -1.513 118.494 119.950 0.095 0.000 2.437 88 F HA 0.060 4.589 4.527 0.004 0.000 0.288 88 F C 2.494 178.339 175.800 0.074 0.000 1.085 88 F CA 0.984 59.031 58.000 0.079 0.000 1.430 88 F CB -1.240 37.805 39.000 0.076 0.000 1.120 88 F HN 0.136 nan 8.300 nan 0.000 0.556 89 T N -2.600 112.110 114.554 0.261 0.000 2.812 89 T HA -0.143 4.208 4.350 0.002 0.000 0.264 89 T C 2.062 176.807 174.700 0.075 0.000 1.042 89 T CA 1.657 63.855 62.100 0.164 0.000 1.140 89 T CB -1.192 67.778 68.868 0.169 0.000 0.870 89 T HN 0.317 nan 8.240 nan 0.000 0.445 90 T N 0.687 115.247 114.554 0.010 0.000 2.788 90 T HA 0.017 4.368 4.350 0.002 0.000 0.268 90 T C -0.587 174.208 174.700 0.157 0.000 1.044 90 T CA 0.862 62.951 62.100 -0.017 0.000 1.139 90 T CB -1.679 67.025 68.868 -0.274 0.000 0.867 90 T HN 0.341 nan 8.240 nan 0.000 0.454 91 P HA 0.137 nan 4.420 nan 0.000 0.217 91 P C 1.720 179.087 177.300 0.112 0.000 1.151 91 P CA 0.574 63.744 63.100 0.117 0.000 0.828 91 P CB -0.215 31.543 31.700 0.097 0.000 0.788 92 L N -1.390 119.900 121.223 0.112 0.000 2.046 92 L HA -0.163 4.178 4.340 0.002 0.000 0.208 92 L C 2.388 179.294 176.870 0.060 0.000 1.077 92 L CA 1.338 56.233 54.840 0.092 0.000 0.747 92 L CB -0.863 41.256 42.059 0.100 0.000 0.896 92 L HN -0.038 nan 8.230 nan 0.000 0.432 93 L N -1.171 120.066 121.223 0.024 0.000 2.093 93 L HA -0.236 4.105 4.340 0.002 0.000 0.208 93 L C 2.442 179.309 176.870 -0.005 0.000 1.085 93 L CA 0.645 55.418 54.840 -0.112 0.000 0.755 93 L CB -0.398 41.550 42.059 -0.186 0.000 0.904 93 L HN 0.225 nan 8.230 nan 0.000 0.435 94 L N -0.457 120.803 121.223 0.060 0.000 2.131 94 L HA -0.200 4.141 4.340 0.002 0.000 0.210 94 L C 2.273 179.211 176.870 0.113 0.000 1.092 94 L CA 1.530 56.398 54.840 0.048 0.000 0.759 94 L CB -0.738 41.348 42.059 0.045 0.000 0.903 94 L HN 0.204 nan 8.230 nan 0.000 0.435 95 L N -1.136 120.153 121.223 0.111 0.000 2.093 95 L HA -0.223 4.119 4.340 0.002 0.000 0.208 95 L C 2.104 179.073 176.870 0.165 0.000 1.085 95 L CA 1.232 56.140 54.840 0.113 0.000 0.755 95 L CB -0.233 41.873 42.059 0.077 0.000 0.904 95 L HN 0.260 nan 8.230 nan 0.000 0.435 96 D N -0.044 120.486 120.400 0.217 0.000 2.104 96 D HA -0.201 4.440 4.640 0.002 0.000 0.194 96 D C 2.322 178.860 176.300 0.397 0.000 0.994 96 D CA 1.390 55.616 54.000 0.377 0.000 0.830 96 D CB -0.146 40.904 40.800 0.417 0.000 0.959 96 D HN 0.316 nan 8.370 nan 0.000 0.452 97 L N 0.381 121.818 121.223 0.358 0.000 2.056 97 L HA -0.116 4.225 4.340 0.002 0.000 0.207 97 L C 2.529 179.599 176.870 0.332 0.000 1.078 97 L CA 1.111 56.197 54.840 0.411 0.000 0.749 97 L CB -0.404 41.916 42.059 0.436 0.000 0.901 97 L HN -0.029 nan 8.230 nan 0.000 0.433 98 A N -0.280 122.733 122.820 0.322 0.000 1.930 98 A HA -0.176 4.145 4.320 0.002 0.000 0.217 98 A C 2.171 179.766 177.584 0.018 0.000 1.175 98 A CA 1.327 53.515 52.037 0.252 0.000 0.627 98 A CB -0.549 18.620 19.000 0.281 0.000 0.815 98 A HN 0.268 nan 8.150 nan 0.000 0.443 99 L N -0.382 120.898 121.223 0.095 0.000 2.141 99 L HA -0.036 4.305 4.340 0.002 0.000 0.209 99 L C 2.359 179.311 176.870 0.136 0.000 1.094 99 L CA 1.170 56.039 54.840 0.048 0.000 0.763 99 L CB -0.538 41.493 42.059 -0.046 0.000 0.908 99 L HN 0.396 nan 8.230 nan 0.000 0.437 100 L N -0.884 120.479 121.223 0.233 0.000 1.989 100 L HA -0.205 4.136 4.340 0.002 0.000 0.211 100 L C 2.128 178.923 176.870 -0.125 0.000 1.071 100 L CA 1.730 56.639 54.840 0.116 0.000 0.749 100 L CB -0.426 41.640 42.059 0.010 0.000 0.890 100 L HN 0.311 nan 8.230 nan 0.000 0.431 101 V N -4.400 115.293 119.914 -0.369 0.000 3.646 101 V HA 0.041 4.162 4.120 0.002 0.000 0.277 101 V C 0.429 176.283 176.094 -0.401 0.000 1.274 101 V CA 0.063 62.037 62.300 -0.543 0.000 1.164 101 V CB -0.513 30.669 31.823 -1.067 0.000 0.926 101 V HN 0.487 nan 8.190 nan 0.000 0.442 102 D N 0.960 121.209 120.400 -0.251 0.000 2.689 102 D HA -0.177 4.464 4.640 0.002 0.000 0.237 102 D C 0.715 176.883 176.300 -0.219 0.000 1.148 102 D CA 0.985 54.877 54.000 -0.179 0.000 0.656 102 D CB -0.731 39.987 40.800 -0.136 0.000 1.050 102 D HN 0.989 nan 8.370 nan 0.000 0.426 103 A N 0.595 123.249 122.820 -0.278 0.000 2.492 103 A HA 0.080 4.401 4.320 0.002 0.000 0.236 103 A C 0.766 178.299 177.584 -0.086 0.000 1.078 103 A CA 0.229 52.121 52.037 -0.243 0.000 0.773 103 A CB 0.519 19.436 19.000 -0.138 0.000 1.023 103 A HN 0.219 nan 8.150 nan 0.000 0.504 104 D N 0.203 120.582 120.400 -0.036 0.000 2.357 104 D HA 0.080 4.721 4.640 0.002 0.000 0.242 104 D C 1.048 177.364 176.300 0.026 0.000 1.153 104 D CA -0.243 53.754 54.000 -0.004 0.000 0.918 104 D CB 0.688 41.496 40.800 0.013 0.000 1.181 104 D HN 0.496 nan 8.370 nan 0.000 0.435 105 Q N 1.323 121.134 119.800 0.019 0.000 2.030 105 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 105 Q C 2.099 178.127 176.000 0.048 0.000 0.986 105 Q CA 1.491 57.311 55.803 0.029 0.000 0.843 105 Q CB -0.855 27.895 28.738 0.019 0.000 0.904 105 Q HN 0.735 nan 8.270 nan 0.000 0.420 106 G N 0.307 109.136 108.800 0.048 0.000 2.469 106 G HA2 -0.283 3.678 3.960 0.002 0.000 0.220 106 G HA3 -0.283 3.678 3.960 0.002 0.000 0.220 106 G C 1.432 176.383 174.900 0.086 0.000 1.136 106 G CA 1.618 46.755 45.100 0.061 0.000 0.759 106 G HN 0.374 nan 8.290 nan 0.000 0.562 107 T N 0.979 115.594 114.554 0.102 0.000 2.857 107 T HA 0.055 4.406 4.350 0.002 0.000 0.266 107 T C 2.385 177.165 174.700 0.133 0.000 1.048 107 T CA 0.698 62.881 62.100 0.139 0.000 1.139 107 T CB -0.060 68.936 68.868 0.213 0.000 0.874 107 T HN 0.269 nan 8.240 nan 0.000 0.455 108 I N 0.955 121.596 120.570 0.119 0.000 2.179 108 I HA -0.123 4.048 4.170 0.002 0.000 0.242 108 I C 2.432 178.599 176.117 0.084 0.000 1.088 108 I CA 0.760 62.122 61.300 0.103 0.000 1.357 108 I CB -0.353 37.694 38.000 0.079 0.000 1.051 108 I HN 0.186 nan 8.210 nan 0.000 0.409 109 L N 1.240 122.508 121.223 0.075 0.000 1.989 109 L HA -0.238 4.103 4.340 0.002 0.000 0.211 109 L C 2.759 179.679 176.870 0.083 0.000 1.071 109 L CA 2.557 57.437 54.840 0.068 0.000 0.749 109 L CB -1.302 40.791 42.059 0.057 0.000 0.890 109 L HN 0.257 nan 8.230 nan 0.000 0.431 110 A N -0.312 122.573 122.820 0.107 0.000 1.883 110 A HA -0.225 4.096 4.320 0.002 0.000 0.217 110 A C 2.336 180.029 177.584 0.182 0.000 1.186 110 A CA 1.858 53.992 52.037 0.161 0.000 0.624 110 A CB -0.742 18.390 19.000 0.221 0.000 0.822 110 A HN 0.502 nan 8.150 nan 0.000 0.444 111 L N -0.646 120.647 121.223 0.117 0.000 2.017 111 L HA -0.183 4.158 4.340 0.002 0.000 0.208 111 L C 2.592 179.514 176.870 0.086 0.000 1.073 111 L CA 1.334 56.215 54.840 0.068 0.000 0.745 111 L CB -0.600 41.458 42.059 -0.002 0.000 0.894 111 L HN 0.272 nan 8.230 nan 0.000 0.432 112 V N 0.041 120.003 119.914 0.080 0.000 2.295 112 V HA -0.213 3.908 4.120 0.002 0.000 0.246 112 V C 2.619 178.751 176.094 0.064 0.000 1.049 112 V CA 2.049 64.392 62.300 0.072 0.000 1.024 112 V CB -1.295 30.567 31.823 0.065 0.000 0.648 112 V HN 0.575 nan 8.190 nan 0.000 0.447 113 G N -0.365 108.473 108.800 0.063 0.000 2.446 113 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 113 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 113 G C 1.772 176.700 174.900 0.046 0.000 1.168 113 G CA 1.088 46.214 45.100 0.043 0.000 0.771 113 G HN 0.618 nan 8.290 nan 0.000 0.551 114 A N 0.488 123.360 122.820 0.086 0.000 1.972 114 A HA -0.098 4.223 4.320 0.002 0.000 0.219 114 A C 2.110 179.748 177.584 0.089 0.000 1.169 114 A CA 2.097 54.196 52.037 0.104 0.000 0.635 114 A CB -0.453 18.713 19.000 0.277 0.000 0.810 114 A HN 0.387 nan 8.150 nan 0.000 0.446 115 D N -0.440 120.015 120.400 0.092 0.000 2.123 115 D HA -0.074 4.567 4.640 0.002 0.000 0.200 115 D C 2.090 178.411 176.300 0.035 0.000 0.976 115 D CA 1.410 55.459 54.000 0.082 0.000 0.831 115 D CB -0.322 40.541 40.800 0.106 0.000 0.974 115 D HN 0.351 nan 8.370 nan 0.000 0.469 116 G N 1.034 109.847 108.800 0.021 0.000 2.422 116 G HA2 -0.199 3.763 3.960 0.002 0.000 0.218 116 G HA3 -0.199 3.763 3.960 0.002 0.000 0.218 116 G C 1.952 176.847 174.900 -0.007 0.000 1.146 116 G CA 0.438 45.532 45.100 -0.009 0.000 0.769 116 G HN 0.327 nan 8.290 nan 0.000 0.547 117 I N 0.164 120.736 120.570 0.003 0.000 2.202 117 I HA -0.154 4.017 4.170 0.002 0.000 0.242 117 I C 2.771 178.889 176.117 0.002 0.000 1.091 117 I CA 1.192 62.492 61.300 -0.000 0.000 1.368 117 I CB -0.220 37.778 38.000 -0.003 0.000 1.058 117 I HN 0.212 nan 8.210 nan 0.000 0.410 118 M N 0.815 120.418 119.600 0.005 0.000 2.082 118 M HA -0.257 4.224 4.480 0.002 0.000 0.258 118 M C 2.237 178.540 176.300 0.005 0.000 1.069 118 M CA 2.086 57.379 55.300 -0.012 0.000 1.102 118 M CB 0.013 32.609 32.600 -0.006 0.000 1.336 118 M HN 0.102 nan 8.290 nan 0.000 0.404 119 I N 0.106 120.697 120.570 0.034 0.000 2.233 119 I HA -0.109 4.063 4.170 0.002 0.000 0.243 119 I C 2.715 178.887 176.117 0.091 0.000 1.093 119 I CA 1.581 62.955 61.300 0.123 0.000 1.380 119 I CB -2.419 35.645 38.000 0.107 0.000 1.067 119 I HN 0.410 nan 8.210 nan 0.000 0.413 120 G N 1.170 109.972 108.800 0.004 0.000 2.446 120 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 120 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 120 G C 1.701 176.527 174.900 -0.122 0.000 1.168 120 G CA 1.845 46.907 45.100 -0.063 0.000 0.771 120 G HN 0.484 nan 8.290 nan 0.000 0.551 121 T N -1.125 113.388 114.554 -0.067 0.000 2.867 121 T HA 0.093 4.444 4.350 0.002 0.000 0.268 121 T C 2.428 177.080 174.700 -0.080 0.000 1.057 121 T CA 1.495 63.563 62.100 -0.052 0.000 1.136 121 T CB -0.495 68.454 68.868 0.136 0.000 0.874 121 T HN 0.251 nan 8.240 nan 0.000 0.466 122 G N 1.567 110.339 108.800 -0.047 0.000 2.418 122 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 122 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 122 G C 1.434 176.226 174.900 -0.182 0.000 1.158 122 G CA 0.893 45.976 45.100 -0.028 0.000 0.771 122 G HN 0.469 nan 8.290 nan 0.000 0.545 123 L N 1.601 122.587 121.223 -0.395 0.000 2.046 123 L HA -0.054 4.287 4.340 0.002 0.000 0.208 123 L C 3.028 179.606 176.870 -0.487 0.000 1.077 123 L CA 2.226 56.583 54.840 -0.806 0.000 0.747 123 L CB -0.612 41.169 42.059 -0.464 0.000 0.896 123 L HN 0.204 nan 8.230 nan 0.000 0.432 124 V N -2.383 117.262 119.914 -0.447 0.000 2.407 124 V HA -0.057 4.065 4.120 0.002 0.000 0.248 124 V C 2.383 178.188 176.094 -0.481 0.000 1.055 124 V CA 1.663 63.608 62.300 -0.591 0.000 1.049 124 V CB -2.153 29.018 31.823 -1.086 0.000 0.662 124 V HN 0.429 nan 8.190 nan 0.000 0.455 125 G N -0.071 108.583 108.800 -0.244 0.000 2.408 125 G HA2 -0.068 3.893 3.960 0.002 0.000 0.217 125 G HA3 -0.068 3.893 3.960 0.002 0.000 0.217 125 G C 1.704 176.747 174.900 0.239 0.000 1.150 125 G CA 1.019 46.208 45.100 0.148 0.000 0.776 125 G HN 0.882 nan 8.290 nan 0.000 0.542 126 A N 0.209 123.161 122.820 0.220 0.000 2.015 126 A HA 0.218 4.539 4.320 0.002 0.000 0.219 126 A C 2.187 179.792 177.584 0.035 0.000 1.163 126 A CA 0.932 53.077 52.037 0.180 0.000 0.646 126 A CB -0.189 18.833 19.000 0.036 0.000 0.806 126 A HN 0.365 nan 8.150 nan 0.000 0.448 127 L N -0.765 120.427 121.223 -0.052 0.000 2.640 127 L HA 0.093 4.434 4.340 0.002 0.000 0.230 127 L C 0.237 177.102 176.870 -0.009 0.000 1.123 127 L CA -0.223 54.599 54.840 -0.029 0.000 0.900 127 L CB 0.010 42.010 42.059 -0.099 0.000 1.146 127 L HN 0.061 nan 8.230 nan 0.000 0.484 128 T N 0.797 115.336 114.554 -0.025 0.000 2.867 128 T HA -0.056 4.295 4.350 0.002 0.000 0.297 128 T C 1.186 175.932 174.700 0.078 0.000 0.989 128 T CA 0.341 62.466 62.100 0.041 0.000 1.159 128 T CB 1.439 70.390 68.868 0.137 0.000 0.928 128 T HN 0.179 nan 8.240 nan 0.000 0.538 129 K N 3.031 123.505 120.400 0.123 0.000 2.228 129 K HA 0.041 4.363 4.320 0.002 0.000 0.202 129 K C 0.332 177.025 176.600 0.155 0.000 1.051 129 K CA 0.511 56.894 56.287 0.160 0.000 0.960 129 K CB 0.312 32.884 32.500 0.119 0.000 0.743 129 K HN 0.409 nan 8.250 nan 0.000 0.458 130 V N 2.864 122.837 119.914 0.099 0.000 2.368 130 V HA 0.004 4.125 4.120 0.002 0.000 0.266 130 V C 0.579 176.682 176.094 0.016 0.000 1.045 130 V CA -0.518 61.774 62.300 -0.014 0.000 0.899 130 V CB 0.529 32.160 31.823 -0.320 0.000 1.006 130 V HN 0.246 nan 8.190 nan 0.000 0.470 131 Y N 5.185 125.453 120.300 -0.054 0.000 2.040 131 Y HA -0.363 4.188 4.550 0.002 0.000 0.275 131 Y C 2.723 178.639 175.900 0.027 0.000 1.171 131 Y CA 2.639 60.700 58.100 -0.064 0.000 1.123 131 Y CB -0.243 38.271 38.460 0.089 0.000 0.963 131 Y HN 0.738 nan 8.280 nan 0.000 0.493 132 S N -0.825 114.947 115.700 0.119 0.000 2.387 132 S HA -0.269 4.203 4.470 0.002 0.000 0.230 132 S C 1.873 176.627 174.600 0.256 0.000 1.035 132 S CA 1.583 59.888 58.200 0.175 0.000 1.014 132 S CB -1.294 61.989 63.200 0.139 0.000 0.836 132 S HN 0.517 nan 8.310 nan 0.000 0.466 133 Y N 2.404 122.743 120.300 0.064 0.000 2.421 133 Y HA 0.142 4.693 4.550 0.002 0.000 0.292 133 Y C 2.574 178.514 175.900 0.067 0.000 1.136 133 Y CA 0.100 58.224 58.100 0.040 0.000 1.255 133 Y CB -0.826 37.698 38.460 0.106 0.000 0.991 133 Y HN 0.311 nan 8.280 nan 0.000 0.552 134 R N -0.962 119.596 120.500 0.097 0.000 2.127 134 R HA -0.169 4.172 4.340 0.002 0.000 0.238 134 R C 1.747 178.046 176.300 -0.002 0.000 1.134 134 R CA 1.649 57.740 56.100 -0.015 0.000 0.975 134 R CB -0.584 29.404 30.300 -0.520 0.000 0.865 134 R HN 0.243 nan 8.270 nan 0.000 0.447 135 F N -0.407 119.643 119.950 0.166 0.000 2.558 135 F HA -0.041 4.487 4.527 0.003 0.000 0.298 135 F C 2.134 178.061 175.800 0.213 0.000 1.119 135 F CA 0.377 58.495 58.000 0.198 0.000 1.451 135 F CB -0.213 38.792 39.000 0.008 0.000 1.091 135 F HN -0.228 nan 8.300 nan 0.000 0.563 136 V N -1.497 118.526 119.914 0.183 0.000 2.379 136 V HA -0.262 3.860 4.120 0.002 0.000 0.245 136 V C 1.913 177.925 176.094 -0.136 0.000 1.044 136 V CA 1.436 63.698 62.300 -0.063 0.000 1.036 136 V CB -0.824 30.793 31.823 -0.345 0.000 0.664 136 V HN 0.400 nan 8.190 nan 0.000 0.453 137 W N -1.188 120.161 121.300 0.081 0.000 2.402 137 W HA -0.115 4.546 4.660 0.003 0.000 0.286 137 W C 2.421 178.920 176.519 -0.033 0.000 1.221 137 W CA 0.720 58.066 57.345 0.002 0.000 1.257 137 W CB -0.447 29.005 29.460 -0.013 0.000 1.120 137 W HN 0.342 nan 8.180 nan 0.000 0.551 138 W N 1.282 122.592 121.300 0.017 0.000 2.358 138 W HA -0.202 4.459 4.660 0.002 0.000 0.303 138 W C 2.376 178.872 176.519 -0.039 0.000 1.208 138 W CA 2.925 60.178 57.345 -0.154 0.000 1.274 138 W CB -0.652 28.770 29.460 -0.064 0.000 1.138 138 W HN -0.143 nan 8.180 nan 0.000 0.515 139 A N 0.484 123.410 122.820 0.176 0.000 1.902 139 A HA -0.200 4.122 4.320 0.002 0.000 0.217 139 A C 2.009 179.483 177.584 -0.183 0.000 1.181 139 A CA 2.119 54.133 52.037 -0.040 0.000 0.623 139 A CB -1.031 18.058 19.000 0.147 0.000 0.818 139 A HN 0.415 nan 8.150 nan 0.000 0.443 140 I N -0.936 119.570 120.570 -0.107 0.000 2.252 140 I HA -0.196 3.975 4.170 0.002 0.000 0.245 140 I C 2.821 178.870 176.117 -0.114 0.000 1.102 140 I CA 1.460 62.706 61.300 -0.089 0.000 1.385 140 I CB -0.284 37.700 38.000 -0.027 0.000 1.064 140 I HN 0.403 nan 8.210 nan 0.000 0.414 141 S N 0.146 115.758 115.700 -0.147 0.000 2.368 141 S HA -0.191 4.280 4.470 0.002 0.000 0.225 141 S C 2.069 176.513 174.600 -0.260 0.000 1.030 141 S CA 2.227 60.319 58.200 -0.179 0.000 0.999 141 S CB -0.327 62.736 63.200 -0.228 0.000 0.844 141 S HN 0.423 nan 8.310 nan 0.000 0.459 142 T N 1.849 116.129 114.554 -0.457 0.000 2.788 142 T HA 0.039 4.390 4.350 0.002 0.000 0.268 142 T C 2.039 176.605 174.700 -0.224 0.000 1.044 142 T CA 1.242 63.062 62.100 -0.466 0.000 1.139 142 T CB -0.605 67.750 68.868 -0.856 0.000 0.867 142 T HN 0.525 nan 8.240 nan 0.000 0.454 143 A N 1.353 124.066 122.820 -0.178 0.000 1.930 143 A HA 0.199 4.520 4.320 0.002 0.000 0.217 143 A C 2.628 180.203 177.584 -0.014 0.000 1.175 143 A CA 1.704 53.692 52.037 -0.082 0.000 0.627 143 A CB -1.005 17.945 19.000 -0.083 0.000 0.815 143 A HN 0.497 nan 8.150 nan 0.000 0.443 144 A N -0.529 122.275 122.820 -0.027 0.000 1.902 144 A HA -0.145 4.177 4.320 0.002 0.000 0.217 144 A C 2.286 179.929 177.584 0.097 0.000 1.181 144 A CA 1.887 53.947 52.037 0.040 0.000 0.623 144 A CB -0.546 18.457 19.000 0.005 0.000 0.818 144 A HN 0.608 nan 8.150 nan 0.000 0.443 145 M N -0.512 119.109 119.600 0.034 0.000 2.086 145 M HA -0.104 4.377 4.480 0.002 0.000 0.261 145 M C 1.915 178.266 176.300 0.085 0.000 1.067 145 M CA 1.666 57.009 55.300 0.072 0.000 1.116 145 M CB -0.294 32.328 32.600 0.037 0.000 1.348 145 M HN 0.411 nan 8.290 nan 0.000 0.407 146 L N -0.816 120.446 121.223 0.064 0.000 2.131 146 L HA -0.238 4.103 4.340 0.002 0.000 0.210 146 L C 2.523 179.471 176.870 0.129 0.000 1.092 146 L CA 1.275 56.166 54.840 0.085 0.000 0.759 146 L CB -0.958 41.130 42.059 0.048 0.000 0.903 146 L HN 0.376 nan 8.230 nan 0.000 0.435 147 Y N 0.767 121.083 120.300 0.026 0.000 2.145 147 Y HA -0.248 4.304 4.550 0.002 0.000 0.286 147 Y C 2.347 178.306 175.900 0.099 0.000 1.145 147 Y CA 1.399 59.528 58.100 0.049 0.000 1.148 147 Y CB -0.185 38.277 38.460 0.005 0.000 0.981 147 Y HN 0.006 nan 8.280 nan 0.000 0.507 148 I N -0.309 120.251 120.570 -0.017 0.000 2.142 148 I HA -0.362 3.810 4.170 0.002 0.000 0.240 148 I C 2.363 178.362 176.117 -0.196 0.000 1.078 148 I CA 1.521 62.732 61.300 -0.147 0.000 1.343 148 I CB -0.547 37.428 38.000 -0.041 0.000 1.046 148 I HN 0.237 nan 8.210 nan 0.000 0.405 149 L N -0.511 120.670 121.223 -0.071 0.000 2.042 149 L HA -0.284 4.057 4.340 0.002 0.000 0.210 149 L C 2.722 179.661 176.870 0.115 0.000 1.076 149 L CA 1.634 56.464 54.840 -0.016 0.000 0.749 149 L CB -1.000 41.131 42.059 0.121 0.000 0.893 149 L HN 0.284 nan 8.230 nan 0.000 0.432 150 Y N 0.766 121.086 120.300 0.032 0.000 2.097 150 Y HA -0.255 4.296 4.550 0.002 0.000 0.282 150 Y C 2.490 178.471 175.900 0.135 0.000 1.152 150 Y CA 1.828 60.022 58.100 0.158 0.000 1.136 150 Y CB -0.495 37.940 38.460 -0.042 0.000 0.975 150 Y HN -0.178 nan 8.280 nan 0.000 0.498 151 V N 0.201 119.977 119.914 -0.230 0.000 2.380 151 V HA -0.325 3.796 4.120 0.002 0.000 0.251 151 V C 2.300 178.081 176.094 -0.521 0.000 1.063 151 V CA 1.894 63.956 62.300 -0.397 0.000 1.055 151 V CB -0.858 30.669 31.823 -0.494 0.000 0.657 151 V HN 0.370 nan 8.190 nan 0.000 0.455 152 L N -1.628 119.246 121.223 -0.581 0.000 2.362 152 L HA -0.019 4.322 4.340 0.002 0.000 0.219 152 L C 1.779 178.340 176.870 -0.515 0.000 1.134 152 L CA 1.762 56.179 54.840 -0.704 0.000 0.807 152 L CB -0.657 40.967 42.059 -0.725 0.000 0.927 152 L HN 0.262 nan 8.230 nan 0.000 0.447 153 F N -2.584 117.197 119.950 -0.282 0.000 2.717 153 F HA 0.263 4.791 4.527 0.002 0.000 0.297 153 F C 0.359 175.632 175.800 -0.878 0.000 1.113 153 F CA -0.552 57.137 58.000 -0.519 0.000 1.319 153 F CB 0.264 38.870 39.000 -0.657 0.000 1.097 153 F HN -0.235 nan 8.300 nan 0.000 0.595 154 F N -0.541 119.296 119.950 -0.187 0.000 2.551 154 F HA 0.560 5.088 4.527 0.002 0.000 0.316 154 F C 0.980 176.699 175.800 -0.136 0.000 1.089 154 F CA -1.742 56.118 58.000 -0.234 0.000 0.915 154 F CB 1.383 40.039 39.000 -0.573 0.000 1.186 154 F HN -0.069 nan 8.300 nan 0.000 0.456 155 G N 1.591 110.468 108.800 0.128 0.000 2.366 155 G HA2 -0.343 3.618 3.960 0.002 0.000 0.299 155 G HA3 -0.343 3.618 3.960 0.002 0.000 0.299 155 G C -0.206 174.811 174.900 0.194 0.000 1.020 155 G CA 0.598 45.774 45.100 0.125 0.000 1.026 155 G HN 0.662 nan 8.290 nan 0.000 0.512 156 F N 0.202 120.114 119.950 -0.064 0.000 2.899 156 F HA 0.347 4.875 4.527 0.002 0.000 0.337 156 F C 0.866 176.570 175.800 -0.159 0.000 1.129 156 F CA 0.758 58.694 58.000 -0.107 0.000 1.128 156 F CB 0.750 39.692 39.000 -0.097 0.000 1.154 156 F HN 0.547 nan 8.300 nan 0.000 0.531 157 T N -2.304 112.201 114.554 -0.081 0.000 2.843 157 T HA 0.768 5.120 4.350 0.002 0.000 0.302 157 T C -0.685 173.962 174.700 -0.087 0.000 1.232 157 T CA -0.804 61.207 62.100 -0.148 0.000 1.009 157 T CB 1.989 70.824 68.868 -0.055 0.000 1.254 157 T HN -0.152 nan 8.240 nan 0.000 0.504 158 S N 0.297 115.939 115.700 -0.096 0.000 2.511 158 S HA 0.307 4.778 4.470 0.002 0.000 0.283 158 S C 0.234 174.798 174.600 -0.060 0.000 1.078 158 S CA -0.901 57.263 58.200 -0.061 0.000 0.994 158 S CB 1.635 64.799 63.200 -0.061 0.000 1.171 158 S HN 0.962 nan 8.310 nan 0.000 0.444 159 K N 2.228 122.605 120.400 -0.038 0.000 2.366 159 K HA 0.208 4.530 4.320 0.002 0.000 0.198 159 K C 1.044 177.626 176.600 -0.029 0.000 1.044 159 K CA 0.632 56.899 56.287 -0.033 0.000 0.973 159 K CB -0.011 32.477 32.500 -0.020 0.000 0.767 159 K HN 0.675 nan 8.250 nan 0.000 0.475 160 A N 2.447 125.251 122.820 -0.026 0.000 3.004 160 A HA 0.029 4.351 4.320 0.002 0.000 0.252 160 A C -0.806 176.762 177.584 -0.027 0.000 1.802 160 A CA 0.122 52.146 52.037 -0.022 0.000 1.424 160 A CB -0.477 18.513 19.000 -0.017 0.000 1.005 160 A HN 0.419 nan 8.150 nan 0.000 0.631 161 E N -0.454 119.728 120.200 -0.030 0.000 2.393 161 E HA -0.173 4.178 4.350 0.002 0.000 0.169 161 E C 0.310 176.885 176.600 -0.042 0.000 1.591 161 E CA 1.143 57.523 56.400 -0.033 0.000 0.661 161 E CB -1.621 28.065 29.700 -0.024 0.000 1.097 161 E HN 0.765 nan 8.360 nan 0.000 0.356 162 S N -0.449 115.216 115.700 -0.058 0.000 5.839 162 S HA 0.273 4.744 4.470 0.002 0.000 0.120 162 S C 1.085 175.618 174.600 -0.111 0.000 1.161 162 S CA 0.491 58.646 58.200 -0.075 0.000 1.301 162 S CB 0.093 63.250 63.200 -0.071 0.000 2.063 162 S HN 0.199 nan 8.310 nan 0.000 0.666 163 M N 1.256 120.768 119.600 -0.146 0.000 2.718 163 M HA 0.322 4.803 4.480 0.002 0.000 0.259 163 M C 0.783 176.949 176.300 -0.224 0.000 1.240 163 M CA 0.575 55.738 55.300 -0.229 0.000 1.210 163 M CB 0.254 32.663 32.600 -0.317 0.000 1.281 163 M HN 0.428 nan 8.290 nan 0.000 0.515 164 R N 0.464 120.867 120.500 -0.161 0.000 2.886 164 R HA 0.306 4.647 4.340 0.002 0.000 0.306 164 R C -2.562 173.700 176.300 -0.063 0.000 1.300 164 R CA -1.111 54.922 56.100 -0.113 0.000 1.441 164 R CB -0.045 30.205 30.300 -0.082 0.000 1.328 164 R HN 0.059 nan 8.270 nan 0.000 0.629 165 P HA 0.016 nan 4.420 nan 0.000 0.220 165 P C 0.423 177.707 177.300 -0.027 0.000 1.154 165 P CA 0.792 63.868 63.100 -0.039 0.000 0.837 165 P CB 0.686 32.362 31.700 -0.040 0.000 0.815 166 E N 0.090 120.273 120.200 -0.027 0.000 2.205 166 E HA 0.123 4.474 4.350 0.002 0.000 0.219 166 E C -0.011 176.581 176.600 -0.013 0.000 0.948 166 E CA 0.407 56.797 56.400 -0.016 0.000 0.993 166 E CB -0.147 29.546 29.700 -0.011 0.000 1.441 166 E HN -0.232 nan 8.360 nan 0.000 0.511 167 V N 1.937 121.843 119.914 -0.013 0.000 2.259 167 V HA 0.554 4.675 4.120 0.002 0.000 0.267 167 V C 0.153 176.241 176.094 -0.010 0.000 1.051 167 V CA 0.302 62.596 62.300 -0.010 0.000 0.830 167 V CB 0.658 32.478 31.823 -0.005 0.000 1.080 167 V HN 0.498 nan 8.190 nan 0.000 0.467 168 A N 2.602 125.425 122.820 0.005 0.000 2.431 168 A HA 0.174 4.495 4.320 0.002 0.000 0.239 168 A C 2.016 179.645 177.584 0.074 0.000 1.230 168 A CA 0.764 52.829 52.037 0.047 0.000 0.928 168 A CB 0.322 19.350 19.000 0.047 0.000 1.006 168 A HN 0.626 nan 8.150 nan 0.000 0.520 169 S N 0.046 115.758 115.700 0.020 0.000 2.382 169 S HA -0.147 4.325 4.470 0.002 0.000 0.228 169 S C 1.995 176.576 174.600 -0.031 0.000 1.027 169 S CA 2.497 60.694 58.200 -0.005 0.000 0.991 169 S CB -0.311 62.879 63.200 -0.017 0.000 0.823 169 S HN 0.601 nan 8.310 nan 0.000 0.469 170 T N 1.439 115.972 114.554 -0.035 0.000 2.737 170 T HA -0.051 4.301 4.350 0.002 0.000 0.265 170 T C 1.343 175.992 174.700 -0.085 0.000 1.038 170 T CA 1.390 63.438 62.100 -0.086 0.000 1.144 170 T CB -0.576 68.222 68.868 -0.116 0.000 0.866 170 T HN 0.538 nan 8.240 nan 0.000 0.434 171 F N 2.415 122.277 119.950 -0.146 0.000 2.126 171 F HA -0.089 4.439 4.527 0.002 0.000 0.299 171 F C 2.252 177.982 175.800 -0.117 0.000 1.096 171 F CA 1.420 59.342 58.000 -0.129 0.000 1.255 171 F CB -0.303 38.635 39.000 -0.103 0.000 0.997 171 F HN -0.016 nan 8.300 nan 0.000 0.479 172 K N -0.047 120.187 120.400 -0.276 0.000 2.057 172 K HA -0.126 4.195 4.320 0.002 0.000 0.207 172 K C 1.918 178.341 176.600 -0.295 0.000 1.049 172 K CA 1.785 57.872 56.287 -0.334 0.000 0.931 172 K CB -0.284 32.148 32.500 -0.113 0.000 0.714 172 K HN 0.261 nan 8.250 nan 0.000 0.440 173 V N 1.547 121.331 119.914 -0.216 0.000 2.379 173 V HA -0.198 3.923 4.120 0.002 0.000 0.245 173 V C 2.205 178.160 176.094 -0.232 0.000 1.044 173 V CA 1.374 63.565 62.300 -0.181 0.000 1.036 173 V CB -0.302 31.435 31.823 -0.143 0.000 0.664 173 V HN 0.324 nan 8.190 nan 0.000 0.453 174 L N -0.304 120.729 121.223 -0.316 0.000 2.291 174 L HA -0.084 4.258 4.340 0.002 0.000 0.214 174 L C 2.640 179.344 176.870 -0.276 0.000 1.120 174 L CA 1.248 55.865 54.840 -0.372 0.000 0.799 174 L CB -0.485 41.266 42.059 -0.513 0.000 0.925 174 L HN 0.286 nan 8.230 nan 0.000 0.446 175 R N 0.355 120.585 120.500 -0.450 0.000 2.093 175 R HA -0.097 4.244 4.340 0.002 0.000 0.224 175 R C 2.012 178.122 176.300 -0.317 0.000 1.101 175 R CA 1.176 56.946 56.100 -0.550 0.000 0.979 175 R CB 0.067 29.782 30.300 -0.976 0.000 0.877 175 R HN 0.281 nan 8.270 nan 0.000 0.441 176 N N 0.065 118.647 118.700 -0.196 0.000 2.084 176 N HA -0.145 4.596 4.740 0.002 0.000 0.190 176 N C 1.669 177.168 175.510 -0.017 0.000 1.030 176 N CA 1.551 54.572 53.050 -0.049 0.000 0.849 176 N CB -0.263 38.198 38.487 -0.044 0.000 1.012 176 N HN 0.007 nan 8.380 nan 0.000 0.423 177 V N 0.400 120.299 119.914 -0.025 0.000 2.295 177 V HA -0.218 3.904 4.120 0.002 0.000 0.246 177 V C 2.130 178.286 176.094 0.104 0.000 1.049 177 V CA 1.875 64.210 62.300 0.058 0.000 1.024 177 V CB -1.050 30.822 31.823 0.082 0.000 0.648 177 V HN 0.360 nan 8.190 nan 0.000 0.447 178 T N 0.400 114.965 114.554 0.017 0.000 2.622 178 T HA -0.205 4.147 4.350 0.002 0.000 0.266 178 T C 1.974 176.562 174.700 -0.186 0.000 1.047 178 T CA 1.970 63.956 62.100 -0.189 0.000 1.159 178 T CB -0.387 68.187 68.868 -0.490 0.000 0.863 178 T HN 0.270 nan 8.240 nan 0.000 0.422 179 V N 1.206 121.035 119.914 -0.142 0.000 2.332 179 V HA -0.165 3.956 4.120 0.002 0.000 0.248 179 V C 2.649 178.818 176.094 0.126 0.000 1.055 179 V CA 1.431 63.736 62.300 0.010 0.000 1.038 179 V CB -0.794 31.113 31.823 0.139 0.000 0.651 179 V HN 0.316 nan 8.190 nan 0.000 0.450 180 V N -0.405 119.583 119.914 0.123 0.000 2.270 180 V HA -0.218 3.904 4.120 0.002 0.000 0.245 180 V C 2.262 178.476 176.094 0.200 0.000 1.043 180 V CA 1.961 64.344 62.300 0.139 0.000 1.014 180 V CB -0.491 31.393 31.823 0.101 0.000 0.645 180 V HN 0.415 nan 8.190 nan 0.000 0.447 181 L N -1.816 119.567 121.223 0.267 0.000 2.005 181 L HA -0.164 4.177 4.340 0.002 0.000 0.207 181 L C 2.511 179.688 176.870 0.512 0.000 1.072 181 L CA 1.827 56.877 54.840 0.351 0.000 0.744 181 L CB -0.660 41.646 42.059 0.412 0.000 0.895 181 L HN 0.372 nan 8.230 nan 0.000 0.433 182 W N 0.313 121.723 121.300 0.183 0.000 2.338 182 W HA -0.176 4.486 4.660 0.002 0.000 0.304 182 W C 2.875 179.507 176.519 0.188 0.000 1.212 182 W CA 1.219 58.636 57.345 0.120 0.000 1.264 182 W CB -1.076 28.350 29.460 -0.056 0.000 1.142 182 W HN 0.001 nan 8.180 nan 0.000 0.512 183 S N -0.307 115.614 115.700 0.368 0.000 2.469 183 S HA -0.065 4.407 4.470 0.002 0.000 0.238 183 S C 1.911 176.653 174.600 0.237 0.000 0.998 183 S CA 1.053 59.404 58.200 0.253 0.000 0.957 183 S CB -0.467 62.846 63.200 0.189 0.000 0.764 183 S HN 0.256 nan 8.310 nan 0.000 0.514 184 A N -0.165 122.800 122.820 0.242 0.000 2.021 184 A HA 0.084 4.405 4.320 0.002 0.000 0.216 184 A C 1.648 179.303 177.584 0.119 0.000 1.163 184 A CA 0.604 52.719 52.037 0.129 0.000 0.676 184 A CB -0.608 18.409 19.000 0.028 0.000 0.818 184 A HN 0.486 nan 8.150 nan 0.000 0.453 185 Y N 0.553 120.920 120.300 0.112 0.000 2.128 185 Y HA -0.132 4.419 4.550 0.002 0.000 0.284 185 Y C -0.217 175.878 175.900 0.325 0.000 1.154 185 Y CA 2.343 60.562 58.100 0.198 0.000 1.149 185 Y CB -1.660 36.788 38.460 -0.021 0.000 0.976 185 Y HN 0.308 nan 8.280 nan 0.000 0.505 186 P HA -0.148 nan 4.420 nan 0.000 0.217 186 P C 1.777 179.493 177.300 0.694 0.000 1.150 186 P CA 1.559 64.987 63.100 0.547 0.000 0.832 186 P CB 0.003 31.880 31.700 0.294 0.000 0.787 187 V N -0.482 119.690 119.914 0.430 0.000 2.307 187 V HA -0.187 3.934 4.120 0.002 0.000 0.245 187 V C 2.469 178.697 176.094 0.223 0.000 1.045 187 V CA 1.688 64.168 62.300 0.300 0.000 1.024 187 V CB -1.248 30.680 31.823 0.176 0.000 0.651 187 V HN -0.043 nan 8.190 nan 0.000 0.449 188 V N -1.167 118.827 119.914 0.132 0.000 2.287 188 V HA -0.314 3.807 4.120 0.002 0.000 0.248 188 V C 2.025 178.216 176.094 0.161 0.000 1.053 188 V CA 2.484 64.754 62.300 -0.050 0.000 1.027 188 V CB -0.804 30.721 31.823 -0.496 0.000 0.646 188 V HN 0.752 nan 8.190 nan 0.000 0.447 189 W N 0.146 121.598 121.300 0.254 0.000 2.335 189 W HA -0.243 4.418 4.660 0.002 0.000 0.311 189 W C 2.273 178.944 176.519 0.254 0.000 1.213 189 W CA 1.872 59.471 57.345 0.425 0.000 1.274 189 W CB -0.292 29.541 29.460 0.621 0.000 1.148 189 W HN 0.181 nan 8.180 nan 0.000 0.498 190 L N 1.217 122.814 121.223 0.624 0.000 2.079 190 L HA -0.168 4.173 4.340 0.002 0.000 0.210 190 L C 2.199 179.153 176.870 0.140 0.000 1.081 190 L CA 2.279 57.278 54.840 0.264 0.000 0.752 190 L CB -0.789 41.232 42.059 -0.063 0.000 0.896 190 L HN 0.319 nan 8.230 nan 0.000 0.433 191 I N -4.381 116.256 120.570 0.113 0.000 3.783 191 I HA 0.346 4.517 4.170 0.002 0.000 0.310 191 I C 1.299 177.446 176.117 0.050 0.000 1.274 191 I CA 0.244 61.581 61.300 0.062 0.000 1.294 191 I CB -0.832 37.188 38.000 0.033 0.000 1.051 191 I HN 0.103 nan 8.210 nan 0.000 0.435 192 G N 1.368 110.193 108.800 0.042 0.000 2.509 192 G HA2 0.217 4.178 3.960 0.002 0.000 0.269 192 G HA3 0.217 4.178 3.960 0.002 0.000 0.269 192 G C 1.073 175.985 174.900 0.021 0.000 1.416 192 G CA 0.333 45.450 45.100 0.028 0.000 1.052 192 G HN 0.308 nan 8.290 nan 0.000 0.542 193 S N -0.722 115.005 115.700 0.045 0.000 2.387 193 S HA -0.186 4.286 4.470 0.002 0.000 0.230 193 S C 1.710 176.340 174.600 0.051 0.000 1.035 193 S CA 2.203 60.444 58.200 0.068 0.000 1.014 193 S CB -0.356 62.899 63.200 0.091 0.000 0.836 193 S HN 0.578 nan 8.310 nan 0.000 0.466 194 E N 1.424 121.508 120.200 -0.194 0.000 2.435 194 E HA 0.315 4.666 4.350 0.002 0.000 0.195 194 E C 1.435 177.526 176.600 -0.848 0.000 1.029 194 E CA 0.597 56.672 56.400 -0.542 0.000 0.865 194 E CB -0.235 28.817 29.700 -1.079 0.000 0.833 194 E HN 0.658 nan 8.360 nan 0.000 0.510 195 G N 0.110 108.627 108.800 -0.472 0.000 3.414 195 G HA2 0.392 4.353 3.960 0.002 0.000 0.196 195 G HA3 0.392 4.353 3.960 0.002 0.000 0.196 195 G C 1.050 176.088 174.900 0.231 0.000 1.486 195 G CA -0.017 44.948 45.100 -0.225 0.000 0.811 195 G HN 0.160 nan 8.290 nan 0.000 0.704 196 A N -1.057 121.954 122.820 0.317 0.000 2.015 196 A HA 0.381 4.702 4.320 0.002 0.000 0.219 196 A C 1.999 179.729 177.584 0.244 0.000 1.163 196 A CA 1.936 54.174 52.037 0.334 0.000 0.646 196 A CB -0.885 18.209 19.000 0.156 0.000 0.806 196 A HN 2.315 nan 8.150 nan 0.000 0.448 197 G N -1.216 107.682 108.800 0.164 0.000 2.182 197 G HA2 -0.239 3.722 3.960 0.002 0.000 0.248 197 G HA3 -0.239 3.722 3.960 0.002 0.000 0.248 197 G C 0.568 175.513 174.900 0.075 0.000 1.042 197 G CA 0.442 45.612 45.100 0.117 0.000 0.775 197 G HN 0.463 nan 8.290 nan 0.000 0.501 198 I N -0.960 119.647 120.570 0.063 0.000 2.716 198 I HA 0.072 4.243 4.170 0.002 0.000 0.259 198 I C 0.987 177.120 176.117 0.026 0.000 1.172 198 I CA 0.699 62.022 61.300 0.039 0.000 1.478 198 I CB 0.243 38.260 38.000 0.030 0.000 1.104 198 I HN 0.111 nan 8.210 nan 0.000 0.439 199 V N 3.284 123.213 119.914 0.025 0.000 2.459 199 V HA 0.305 4.426 4.120 0.002 0.000 0.295 199 V C -2.052 174.060 176.094 0.029 0.000 1.029 199 V CA -1.681 60.627 62.300 0.014 0.000 0.874 199 V CB 1.378 33.195 31.823 -0.010 0.000 0.985 199 V HN 0.015 nan 8.190 nan 0.000 0.438 200 P HA 0.054 nan 4.420 nan 0.000 0.270 200 P C 0.784 178.129 177.300 0.076 0.000 1.223 200 P CA -0.324 62.808 63.100 0.055 0.000 0.785 200 P CB 1.115 32.850 31.700 0.057 0.000 0.923 201 L N 2.375 123.658 121.223 0.101 0.000 2.129 201 L HA -0.222 4.119 4.340 0.002 0.000 0.212 201 L C 2.124 179.105 176.870 0.185 0.000 1.087 201 L CA 2.099 57.030 54.840 0.152 0.000 0.757 201 L CB -1.709 40.448 42.059 0.162 0.000 0.896 201 L HN 0.389 nan 8.230 nan 0.000 0.434 202 N N -0.268 118.538 118.700 0.176 0.000 2.025 202 N HA -0.221 4.520 4.740 0.002 0.000 0.194 202 N C 1.720 177.346 175.510 0.193 0.000 1.044 202 N CA 2.244 55.436 53.050 0.238 0.000 0.851 202 N CB -0.195 38.417 38.487 0.209 0.000 1.036 202 N HN 0.345 nan 8.380 nan 0.000 0.422 203 I N 1.056 121.674 120.570 0.081 0.000 2.394 203 I HA -0.127 4.044 4.170 0.002 0.000 0.251 203 I C 2.253 178.310 176.117 -0.100 0.000 1.136 203 I CA 0.976 62.248 61.300 -0.047 0.000 1.425 203 I CB -1.380 36.595 38.000 -0.042 0.000 1.079 203 I HN 0.460 nan 8.210 nan 0.000 0.425 204 E N 1.009 121.195 120.200 -0.023 0.000 2.058 204 E HA -0.215 4.137 4.350 0.002 0.000 0.194 204 E C 2.035 178.634 176.600 -0.000 0.000 0.997 204 E CA 2.205 58.570 56.400 -0.057 0.000 0.801 204 E CB 0.142 29.884 29.700 0.070 0.000 0.746 204 E HN 0.384 nan 8.360 nan 0.000 0.450 205 T N 2.211 116.850 114.554 0.141 0.000 2.720 205 T HA -0.190 4.161 4.350 0.002 0.000 0.268 205 T C 1.871 176.614 174.700 0.071 0.000 1.037 205 T CA 1.181 63.405 62.100 0.207 0.000 1.144 205 T CB -0.311 68.713 68.868 0.260 0.000 0.864 205 T HN 0.206 nan 8.240 nan 0.000 0.444 206 L N 0.592 121.660 121.223 -0.259 0.000 2.012 206 L HA -0.093 4.248 4.340 0.002 0.000 0.210 206 L C 2.349 179.018 176.870 -0.335 0.000 1.073 206 L CA 1.550 55.994 54.840 -0.660 0.000 0.748 206 L CB -0.382 40.933 42.059 -1.239 0.000 0.891 206 L HN 0.310 nan 8.230 nan 0.000 0.431 207 L N -1.168 119.882 121.223 -0.288 0.000 2.012 207 L HA -0.272 4.069 4.340 0.002 0.000 0.210 207 L C 2.558 179.321 176.870 -0.178 0.000 1.073 207 L CA 1.346 56.022 54.840 -0.274 0.000 0.748 207 L CB -0.740 41.098 42.059 -0.368 0.000 0.891 207 L HN 0.186 nan 8.230 nan 0.000 0.431 208 F N -0.729 119.178 119.950 -0.073 0.000 2.234 208 F HA -0.204 4.324 4.527 0.003 0.000 0.299 208 F C 2.534 178.403 175.800 0.115 0.000 1.087 208 F CA 1.114 59.111 58.000 -0.004 0.000 1.340 208 F CB -0.457 38.618 39.000 0.124 0.000 1.031 208 F HN 0.056 nan 8.300 nan 0.000 0.500 209 M N -0.568 119.208 119.600 0.293 0.000 2.099 209 M HA -0.155 4.326 4.480 0.002 0.000 0.262 209 M C 2.126 178.491 176.300 0.108 0.000 1.067 209 M CA 1.540 56.990 55.300 0.251 0.000 1.124 209 M CB -0.360 32.346 32.600 0.177 0.000 1.353 209 M HN -0.001 nan 8.290 nan 0.000 0.410 210 V N 1.289 121.212 119.914 0.014 0.000 2.295 210 V HA -0.303 3.818 4.120 0.002 0.000 0.246 210 V C 2.480 178.596 176.094 0.036 0.000 1.049 210 V CA 1.637 63.930 62.300 -0.012 0.000 1.024 210 V CB -0.758 31.017 31.823 -0.081 0.000 0.648 210 V HN 0.497 nan 8.190 nan 0.000 0.447 211 L N -0.308 120.926 121.223 0.019 0.000 2.017 211 L HA -0.197 4.145 4.340 0.002 0.000 0.208 211 L C 2.451 179.448 176.870 0.213 0.000 1.073 211 L CA 1.720 56.583 54.840 0.039 0.000 0.745 211 L CB -0.820 41.082 42.059 -0.261 0.000 0.894 211 L HN 0.338 nan 8.230 nan 0.000 0.432 212 D N -0.207 120.370 120.400 0.294 0.000 2.104 212 D HA -0.157 4.484 4.640 0.002 0.000 0.194 212 D C 2.318 178.761 176.300 0.238 0.000 0.994 212 D CA 1.281 55.494 54.000 0.355 0.000 0.830 212 D CB -0.271 40.819 40.800 0.483 0.000 0.959 212 D HN 0.106 nan 8.370 nan 0.000 0.452 213 V N 0.853 120.863 119.914 0.160 0.000 2.407 213 V HA -0.199 3.922 4.120 0.002 0.000 0.248 213 V C 2.494 178.678 176.094 0.151 0.000 1.055 213 V CA 1.622 63.991 62.300 0.116 0.000 1.049 213 V CB -0.472 31.378 31.823 0.044 0.000 0.662 213 V HN 0.122 nan 8.190 nan 0.000 0.455 214 S N 0.325 116.116 115.700 0.152 0.000 2.368 214 S HA -0.063 4.408 4.470 0.002 0.000 0.224 214 S C 2.125 176.870 174.600 0.242 0.000 1.029 214 S CA 1.268 59.570 58.200 0.169 0.000 0.988 214 S CB -0.369 62.914 63.200 0.138 0.000 0.838 214 S HN 0.642 nan 8.310 nan 0.000 0.462 215 A N 1.006 123.983 122.820 0.261 0.000 2.119 215 A HA 0.051 4.372 4.320 0.002 0.000 0.216 215 A C 1.933 179.658 177.584 0.236 0.000 1.152 215 A CA 0.902 53.116 52.037 0.294 0.000 0.708 215 A CB -0.055 19.100 19.000 0.258 0.000 0.805 215 A HN 0.395 nan 8.150 nan 0.000 0.460 216 K N -1.233 119.310 120.400 0.237 0.000 2.274 216 K HA 0.163 4.484 4.320 0.002 0.000 0.219 216 K C 1.790 178.607 176.600 0.361 0.000 1.058 216 K CA 0.839 57.267 56.287 0.236 0.000 0.920 216 K CB -0.220 32.412 32.500 0.221 0.000 1.124 216 K HN 0.149 nan 8.250 nan 0.000 0.464 217 V N 1.471 121.589 119.914 0.339 0.000 2.283 217 V HA -0.132 3.990 4.120 0.002 0.000 0.243 217 V C 2.375 178.696 176.094 0.379 0.000 1.039 217 V CA 2.271 64.807 62.300 0.394 0.000 1.016 217 V CB -1.019 30.911 31.823 0.179 0.000 0.650 217 V HN 0.558 nan 8.190 nan 0.000 0.449 218 G N -0.363 108.598 108.800 0.268 0.000 2.491 218 G HA2 -0.358 3.603 3.960 0.002 0.000 0.218 218 G HA3 -0.358 3.603 3.960 0.002 0.000 0.218 218 G C 1.586 176.640 174.900 0.256 0.000 1.180 218 G CA 1.285 46.517 45.100 0.220 0.000 0.774 218 G HN 0.463 nan 8.290 nan 0.000 0.562 219 F N 2.529 122.563 119.950 0.139 0.000 2.126 219 F HA 0.004 4.532 4.527 0.002 0.000 0.299 219 F C 2.558 178.397 175.800 0.065 0.000 1.096 219 F CA 1.666 59.722 58.000 0.094 0.000 1.255 219 F CB -0.584 38.483 39.000 0.112 0.000 0.997 219 F HN 0.115 nan 8.300 nan 0.000 0.479 220 G N 1.110 110.191 108.800 0.468 0.000 2.421 220 G HA2 -0.211 3.751 3.960 0.002 0.000 0.216 220 G HA3 -0.211 3.751 3.960 0.002 0.000 0.216 220 G C 1.673 176.659 174.900 0.144 0.000 1.171 220 G CA 0.878 46.079 45.100 0.167 0.000 0.775 220 G HN 0.333 nan 8.290 nan 0.000 0.543 221 L N 0.605 122.085 121.223 0.427 0.000 2.012 221 L HA -0.062 4.279 4.340 0.002 0.000 0.210 221 L C 2.982 179.930 176.870 0.130 0.000 1.073 221 L CA 1.393 56.449 54.840 0.360 0.000 0.748 221 L CB -1.039 41.180 42.059 0.267 0.000 0.891 221 L HN 0.267 nan 8.230 nan 0.000 0.431 222 I N -0.663 119.919 120.570 0.021 0.000 2.127 222 I HA -0.347 3.825 4.170 0.002 0.000 0.241 222 I C 2.571 178.592 176.117 -0.160 0.000 1.075 222 I CA 1.028 62.278 61.300 -0.084 0.000 1.334 222 I CB -0.282 37.621 38.000 -0.162 0.000 1.040 222 I HN 0.227 nan 8.210 nan 0.000 0.405 223 L N 0.943 122.006 121.223 -0.267 0.000 1.994 223 L HA -0.168 4.173 4.340 0.002 0.000 0.208 223 L C 2.152 178.846 176.870 -0.293 0.000 1.071 223 L CA 1.882 56.519 54.840 -0.338 0.000 0.745 223 L CB -0.501 41.325 42.059 -0.387 0.000 0.892 223 L HN 0.135 nan 8.230 nan 0.000 0.431 224 L N -0.748 120.320 121.223 -0.257 0.000 2.622 224 L HA -0.054 4.288 4.340 0.002 0.000 0.233 224 L C 2.260 179.108 176.870 -0.036 0.000 1.156 224 L CA 0.429 55.102 54.840 -0.279 0.000 0.866 224 L CB -0.430 41.431 42.059 -0.331 0.000 0.980 224 L HN 0.299 nan 8.230 nan 0.000 0.448 225 R N -1.355 119.150 120.500 0.007 0.000 2.254 225 R HA 0.102 4.444 4.340 0.002 0.000 0.193 225 R C 1.296 177.631 176.300 0.059 0.000 0.929 225 R CA -0.069 56.079 56.100 0.080 0.000 1.038 225 R CB 0.454 30.805 30.300 0.085 0.000 1.009 225 R HN 0.115 nan 8.270 nan 0.000 0.512 226 S N 0.141 115.835 115.700 -0.010 0.000 2.596 226 S HA 0.060 4.531 4.470 0.002 0.000 0.260 226 S C 0.908 175.556 174.600 0.081 0.000 1.336 226 S CA -0.157 58.038 58.200 -0.010 0.000 0.993 226 S CB 0.868 64.012 63.200 -0.095 0.000 0.923 226 S HN 0.055 nan 8.310 nan 0.000 0.567 227 R N 1.221 121.773 120.500 0.087 0.000 2.334 227 R HA 0.406 4.748 4.340 0.002 0.000 0.212 227 R C 1.903 178.317 176.300 0.190 0.000 0.897 227 R CA 0.772 56.992 56.100 0.199 0.000 1.056 227 R CB -0.829 29.521 30.300 0.085 0.000 1.046 227 R HN 0.595 nan 8.270 nan 0.000 0.513 228 A N 1.407 124.245 122.820 0.030 0.000 2.070 228 A HA -0.111 4.210 4.320 0.002 0.000 0.220 228 A C 1.866 179.397 177.584 -0.089 0.000 1.159 228 A CA 1.286 53.300 52.037 -0.039 0.000 0.656 228 A CB -0.740 18.189 19.000 -0.119 0.000 0.800 228 A HN 0.430 nan 8.150 nan 0.000 0.453 229 I N -5.322 115.131 120.570 -0.195 0.000 3.001 229 I HA -0.016 4.155 4.170 0.002 0.000 0.268 229 I C 1.787 177.826 176.117 -0.130 0.000 1.267 229 I CA 1.053 62.171 61.300 -0.303 0.000 1.472 229 I CB -0.323 37.373 38.000 -0.507 0.000 1.089 229 I HN 0.153 nan 8.210 nan 0.000 0.468 230 F N 1.921 121.924 119.950 0.089 0.000 2.399 230 F HA 0.447 4.975 4.527 0.002 0.000 0.282 230 F C 1.715 177.559 175.800 0.074 0.000 1.027 230 F CA 0.487 58.545 58.000 0.096 0.000 1.333 230 F CB -0.614 38.425 39.000 0.065 0.000 1.132 230 F HN 0.018 nan 8.300 nan 0.000 0.590 231 G N -0.760 108.190 108.800 0.249 0.000 2.481 231 G HA2 0.475 4.436 3.960 0.002 0.000 0.315 231 G HA3 0.475 4.436 3.960 0.002 0.000 0.315 231 G C -0.211 174.738 174.900 0.082 0.000 1.231 231 G CA -0.169 45.013 45.100 0.137 0.000 0.968 231 G HN -0.017 nan 8.290 nan 0.000 0.482 232 E N 0.675 120.906 120.200 0.050 0.000 2.571 232 E HA 0.155 4.506 4.350 0.002 0.000 0.204 232 E C 2.182 178.784 176.600 0.002 0.000 0.851 232 E CA 0.665 57.076 56.400 0.018 0.000 1.358 232 E CB 0.340 30.044 29.700 0.008 0.000 1.327 232 E HN 0.444 nan 8.360 nan 0.000 0.665 233 A N 2.255 125.079 122.820 0.007 0.000 1.873 233 A HA -0.138 4.183 4.320 0.002 0.000 0.211 233 A C 1.137 178.721 177.584 -0.000 0.000 1.218 233 A CA 2.337 54.374 52.037 -0.001 0.000 0.659 233 A CB -0.329 18.673 19.000 0.003 0.000 0.853 233 A HN 0.323 nan 8.150 nan 0.000 0.466 234 E N -1.546 118.658 120.200 0.006 0.000 4.126 234 E HA 0.522 4.874 4.350 0.002 0.000 0.198 234 E C -0.701 175.904 176.600 0.009 0.000 1.093 234 E CA 0.329 56.731 56.400 0.004 0.000 1.471 234 E CB -0.390 29.310 29.700 -0.001 0.000 1.190 234 E HN 0.827 nan 8.360 nan 0.000 0.407 235 A N 1.372 124.202 122.820 0.018 0.000 2.442 235 A HA 0.613 4.935 4.320 0.002 0.000 0.284 235 A C -2.483 175.120 177.584 0.033 0.000 1.058 235 A CA -1.170 50.879 52.037 0.020 0.000 0.738 235 A CB 1.697 20.712 19.000 0.025 0.000 1.242 235 A HN -0.024 nan 8.150 nan 0.000 0.421 236 P HA -0.028 nan 4.420 nan 0.000 0.213 236 P C 0.144 177.450 177.300 0.010 0.000 1.170 236 P CA 1.233 64.345 63.100 0.020 0.000 0.889 236 P CB 0.158 31.855 31.700 -0.004 0.000 0.782 237 E N -2.460 117.706 120.200 -0.056 0.000 2.264 237 E HA -0.140 4.211 4.350 0.002 0.000 0.223 237 E C -1.812 174.585 176.600 -0.338 0.000 1.220 237 E CA -0.102 56.191 56.400 -0.178 0.000 0.692 237 E CB -1.394 28.218 29.700 -0.147 0.000 1.203 237 E HN 0.178 nan 8.360 nan 0.000 0.384 238 P HA -0.082 nan 4.420 nan 0.000 0.216 238 P C 0.397 177.565 177.300 -0.220 0.000 1.153 238 P CA 1.041 64.037 63.100 -0.172 0.000 0.848 238 P CB 0.269 31.918 31.700 -0.086 0.000 0.787 239 S N 0.000 115.578 115.700 -0.203 0.000 2.498 239 S HA 0.000 4.471 4.470 0.002 0.000 0.327 239 S CA 0.000 58.100 58.200 -0.167 0.000 1.107 239 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 239 S HN 0.000 nan 8.310 nan 0.000 0.517