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 3eis_1_B DATA FIRST_RESID 5 DATA SEQUENCE STPTIGMIVP PAAGLVPADG ARLYPDLPFI ASGLGLGSVT PEGYDAVIES DATA SEQUENCE VVDHARRLQK QGAAVVSLMG TSLSFYRGAA FNAALTVAMR EATGLPCTTM DATA SEQUENCE STAVLNGLRA LGVRRVALAT AYIDDVNERL AAFLAEESLV PTGXRSLGIT DATA SEQUENCE GVEAMARVDT ATLVDLCVRA FEAAPDSDGI LLSXGGLLTL DAIPEVERRL DATA SEQUENCE GVPVVSSSPA GFWDAVRLAG GGAKARPGYG RLFD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.576 174.600 -0.039 0.000 1.055 5 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 5 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 6 T N 4.135 118.659 114.554 -0.050 0.000 2.919 6 T HA 0.498 4.848 4.350 0.000 0.000 0.302 6 T C -2.285 172.363 174.700 -0.087 0.000 1.031 6 T CA -0.565 61.493 62.100 -0.070 0.000 1.127 6 T CB 0.110 68.925 68.868 -0.087 0.000 0.952 6 T HN 0.687 nan 8.240 nan 0.000 0.540 7 P HA 0.159 nan 4.420 nan 0.000 0.271 7 P C -0.328 176.891 177.300 -0.135 0.000 1.216 7 P CA -0.359 62.684 63.100 -0.095 0.000 0.771 7 P CB 0.304 31.955 31.700 -0.082 0.000 0.864 8 T N 3.585 118.069 114.554 -0.117 0.000 2.919 8 T HA 0.292 4.642 4.350 0.000 0.000 0.302 8 T C 0.662 175.283 174.700 -0.131 0.000 1.031 8 T CA 0.150 62.168 62.100 -0.137 0.000 1.127 8 T CB 0.115 68.936 68.868 -0.079 0.000 0.952 8 T HN 0.252 nan 8.240 nan 0.000 0.540 9 I N 2.123 122.595 120.570 -0.163 0.000 2.354 9 I HA 0.487 4.657 4.170 0.000 0.000 0.292 9 I C 0.840 176.986 176.117 0.048 0.000 0.989 9 I CA -0.410 60.859 61.300 -0.051 0.000 1.188 9 I CB 1.473 39.475 38.000 0.004 0.000 1.342 9 I HN 0.677 nan 8.210 nan 0.000 0.457 10 G N 6.890 115.698 108.800 0.012 0.000 2.379 10 G HA2 0.756 4.716 3.960 0.000 0.000 0.327 10 G HA3 0.756 4.716 3.960 0.000 0.000 0.327 10 G C -0.775 174.115 174.900 -0.017 0.000 1.145 10 G CA -0.587 44.523 45.100 0.015 0.000 0.905 10 G HN 0.443 nan 8.290 nan 0.000 0.466 11 M N 1.860 121.446 119.600 -0.024 0.000 2.395 11 M HA 0.418 4.898 4.480 0.000 0.000 0.307 11 M C -0.699 175.575 176.300 -0.044 0.000 1.091 11 M CA -0.504 54.749 55.300 -0.078 0.000 0.919 11 M CB 2.893 35.392 32.600 -0.168 0.000 1.662 11 M HN 0.248 nan 8.290 nan 0.000 0.440 12 I N 3.809 124.346 120.570 -0.055 0.000 2.315 12 I HA 0.436 4.606 4.170 0.000 0.000 0.291 12 I C -0.207 175.860 176.117 -0.082 0.000 1.006 12 I CA -0.954 60.312 61.300 -0.057 0.000 1.265 12 I CB 0.993 38.959 38.000 -0.057 0.000 1.387 12 I HN 0.442 nan 8.210 nan 0.000 0.475 13 V N 4.060 123.923 119.914 -0.086 0.000 2.815 13 V HA 0.512 4.633 4.120 0.000 0.000 0.314 13 V C -2.395 173.638 176.094 -0.101 0.000 1.064 13 V CA -1.772 60.481 62.300 -0.079 0.000 0.952 13 V CB 1.566 33.360 31.823 -0.049 0.000 1.020 13 V HN 0.428 nan 8.190 nan 0.000 0.439 14 P HA 0.105 nan 4.420 nan 0.000 0.216 14 P C -2.261 174.989 177.300 -0.084 0.000 1.153 14 P CA 0.978 64.019 63.100 -0.098 0.000 0.844 14 P CB -1.167 30.476 31.700 -0.095 0.000 0.787 15 P HA 0.111 nan 4.420 nan 0.000 0.279 15 P C 0.530 177.810 177.300 -0.033 0.000 1.239 15 P CA 0.133 63.207 63.100 -0.043 0.000 0.789 15 P CB 0.807 32.487 31.700 -0.033 0.000 0.933 16 A N 3.633 126.442 122.820 -0.019 0.000 2.032 16 A HA -0.205 4.115 4.320 0.000 0.000 0.221 16 A C 2.157 179.748 177.584 0.012 0.000 1.165 16 A CA 2.243 54.281 52.037 0.002 0.000 0.645 16 A CB -1.553 17.454 19.000 0.012 0.000 0.807 16 A HN 0.585 nan 8.150 nan 0.000 0.453 17 A N -1.192 121.631 122.820 0.005 0.000 1.978 17 A HA 0.267 4.587 4.320 0.000 0.000 0.220 17 A C 2.134 179.727 177.584 0.016 0.000 1.170 17 A CA 1.633 53.677 52.037 0.011 0.000 0.636 17 A CB -1.325 17.679 19.000 0.006 0.000 0.810 17 A HN 2.057 nan 8.150 nan 0.000 0.448 18 G N -1.519 107.286 108.800 0.009 0.000 2.323 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.292 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.292 18 G C -0.233 174.682 174.900 0.025 0.000 1.040 18 G CA 0.326 45.436 45.100 0.016 0.000 0.942 18 G HN 0.326 nan 8.290 nan 0.000 0.506 19 L N -0.274 120.961 121.223 0.021 0.000 2.375 19 L HA 0.483 4.823 4.340 0.000 0.000 0.271 19 L C 1.169 178.066 176.870 0.045 0.000 1.107 19 L CA -1.150 53.710 54.840 0.033 0.000 0.806 19 L CB 1.456 43.529 42.059 0.024 0.000 1.146 19 L HN 0.025 nan 8.230 nan 0.000 0.447 20 V N 4.152 124.109 119.914 0.072 0.000 2.540 20 V HA 0.085 4.206 4.120 0.000 0.000 0.297 20 V C -1.795 174.365 176.094 0.110 0.000 1.024 20 V CA -1.054 61.312 62.300 0.111 0.000 1.105 20 V CB 0.201 32.120 31.823 0.160 0.000 0.938 20 V HN 0.706 nan 8.190 nan 0.000 0.482 21 P HA 0.126 nan 4.420 nan 0.000 0.265 21 P C 0.551 177.824 177.300 -0.045 0.000 1.193 21 P CA 0.123 63.282 63.100 0.098 0.000 0.765 21 P CB 0.805 32.629 31.700 0.206 0.000 0.823 22 A N 3.056 125.821 122.820 -0.091 0.000 1.930 22 A HA -0.183 4.137 4.320 0.000 0.000 0.217 22 A C 1.809 179.227 177.584 -0.277 0.000 1.175 22 A CA 1.563 53.511 52.037 -0.148 0.000 0.627 22 A CB -0.988 17.954 19.000 -0.096 0.000 0.815 22 A HN 0.471 nan 8.150 nan 0.000 0.443 23 D N -0.022 120.198 120.400 -0.300 0.000 2.127 23 D HA -0.168 4.472 4.640 0.000 0.000 0.190 23 D C 2.072 177.945 176.300 -0.712 0.000 1.000 23 D CA 1.893 55.645 54.000 -0.415 0.000 0.839 23 D CB -0.773 39.858 40.800 -0.282 0.000 0.955 23 D HN 0.420 nan 8.370 nan 0.000 0.446 24 G N 0.347 108.401 108.800 -1.243 0.000 2.402 24 G HA2 -0.133 3.828 3.960 0.000 0.000 0.216 24 G HA3 -0.133 3.828 3.960 0.000 0.000 0.216 24 G C 1.661 175.868 174.900 -1.156 0.000 1.162 24 G CA 1.243 44.904 45.100 -2.398 0.000 0.777 24 G HN 0.416 nan 8.290 nan 0.000 0.539 25 A N 0.602 123.012 122.820 -0.683 0.000 2.070 25 A HA 0.042 4.362 4.320 0.000 0.000 0.220 25 A C 2.258 179.752 177.584 -0.149 0.000 1.159 25 A CA 1.896 53.812 52.037 -0.202 0.000 0.656 25 A CB -0.299 18.669 19.000 -0.054 0.000 0.800 25 A HN 0.413 nan 8.150 nan 0.000 0.453 26 R N -0.621 119.707 120.500 -0.287 0.000 2.140 26 R HA 0.229 4.569 4.340 0.000 0.000 0.213 26 R C 1.721 177.835 176.300 -0.309 0.000 1.059 26 R CA 0.811 56.760 56.100 -0.253 0.000 1.000 26 R CB -0.461 29.656 30.300 -0.306 0.000 0.910 26 R HN 0.410 nan 8.270 nan 0.000 0.455 27 L N -0.457 120.480 121.223 -0.476 0.000 2.156 27 L HA -0.006 4.335 4.340 0.000 0.000 0.208 27 L C 0.254 176.803 176.870 -0.535 0.000 1.095 27 L CA 1.006 55.475 54.840 -0.617 0.000 0.770 27 L CB 0.195 41.743 42.059 -0.851 0.000 0.914 27 L HN 0.259 nan 8.230 nan 0.000 0.439 28 Y N -1.042 119.238 120.300 -0.032 0.000 2.511 28 Y HA 0.220 4.770 4.550 0.000 0.000 0.356 28 Y C -1.596 174.411 175.900 0.178 0.000 1.002 28 Y CA -1.561 56.629 58.100 0.150 0.000 1.127 28 Y CB 0.478 39.175 38.460 0.395 0.000 1.137 28 Y HN -0.009 nan 8.280 nan 0.000 0.652 29 P HA -0.128 nan 4.420 nan 0.000 0.220 29 P C 0.407 177.785 177.300 0.129 0.000 1.148 29 P CA 1.444 64.619 63.100 0.126 0.000 0.803 29 P CB 0.576 32.312 31.700 0.060 0.000 0.782 30 D N -0.477 120.000 120.400 0.129 0.000 2.355 30 D HA 0.093 4.733 4.640 0.000 0.000 0.218 30 D C 0.914 177.236 176.300 0.037 0.000 1.004 30 D CA 0.411 54.458 54.000 0.078 0.000 0.880 30 D CB 0.177 41.018 40.800 0.069 0.000 0.911 30 D HN 0.271 nan 8.370 nan 0.000 0.528 31 L N 2.071 123.316 121.223 0.035 0.000 2.322 31 L HA 0.368 4.708 4.340 0.000 0.000 0.279 31 L C -2.252 174.413 176.870 -0.341 0.000 1.036 31 L CA -1.896 52.825 54.840 -0.197 0.000 0.807 31 L CB 1.425 43.267 42.059 -0.363 0.000 1.226 31 L HN -0.272 nan 8.230 nan 0.000 0.433 32 P HA 0.385 nan 4.420 nan 0.000 0.292 32 P C -1.296 175.704 177.300 -0.501 0.000 1.287 32 P CA -0.112 62.817 63.100 -0.284 0.000 0.800 32 P CB 0.634 32.240 31.700 -0.158 0.000 0.945 33 F N 2.822 122.805 119.950 0.054 0.000 2.546 33 F HA 0.585 5.112 4.527 0.000 0.000 0.320 33 F C 0.712 176.531 175.800 0.033 0.000 1.076 33 F CA -0.966 57.063 58.000 0.049 0.000 0.928 33 F CB 1.840 40.918 39.000 0.130 0.000 1.189 33 F HN 0.202 nan 8.300 nan 0.000 0.465 34 I N 0.162 120.847 120.570 0.191 0.000 3.042 34 I HA 1.027 5.197 4.170 0.000 0.000 0.310 34 I C -1.136 175.039 176.117 0.097 0.000 1.117 34 I CA -1.114 60.256 61.300 0.117 0.000 1.003 34 I CB 2.185 40.222 38.000 0.062 0.000 1.228 34 I HN 0.627 nan 8.210 nan 0.000 0.443 35 A N 1.936 124.800 122.820 0.073 0.000 2.556 35 A HA 0.856 5.176 4.320 0.000 0.000 0.294 35 A C -1.073 176.546 177.584 0.058 0.000 1.091 35 A CA -0.624 51.443 52.037 0.050 0.000 0.704 35 A CB 1.941 20.965 19.000 0.041 0.000 1.300 35 A HN 0.779 nan 8.150 nan 0.000 0.406 36 S N -0.296 115.443 115.700 0.064 0.000 2.571 36 S HA 0.650 5.120 4.470 0.000 0.000 0.284 36 S C -0.173 174.468 174.600 0.068 0.000 1.128 36 S CA 0.174 58.453 58.200 0.132 0.000 0.970 36 S CB 1.196 64.541 63.200 0.241 0.000 1.039 36 S HN 1.799 nan 8.310 nan 0.000 0.485 37 G N 3.896 112.728 108.800 0.054 0.000 2.322 37 G HA2 0.473 4.433 3.960 0.000 0.000 0.309 37 G HA3 0.473 4.433 3.960 0.000 0.000 0.309 37 G C 0.786 175.554 174.900 -0.220 0.000 1.121 37 G CA -0.667 44.394 45.100 -0.066 0.000 0.886 37 G HN 0.786 nan 8.290 nan 0.000 0.447 38 L N 2.821 123.814 121.223 -0.382 0.000 2.017 38 L HA 0.006 4.346 4.340 0.000 0.000 0.208 38 L C 2.353 179.139 176.870 -0.142 0.000 1.073 38 L CA 1.124 55.711 54.840 -0.421 0.000 0.745 38 L CB -0.502 41.387 42.059 -0.283 0.000 0.894 38 L HN 0.794 nan 8.230 nan 0.000 0.432 39 G N 1.132 109.882 108.800 -0.084 0.000 2.395 39 G HA2 -0.287 3.673 3.960 0.000 0.000 0.300 39 G HA3 -0.287 3.673 3.960 0.000 0.000 0.300 39 G C 0.062 174.950 174.900 -0.019 0.000 0.998 39 G CA 0.059 45.140 45.100 -0.032 0.000 1.046 39 G HN 0.209 nan 8.290 nan 0.000 0.513 40 L N -0.252 120.953 121.223 -0.030 0.000 2.418 40 L HA 0.545 4.885 4.340 0.000 0.000 0.265 40 L C 1.901 178.767 176.870 -0.007 0.000 1.143 40 L CA -0.248 54.584 54.840 -0.014 0.000 0.809 40 L CB 0.546 42.594 42.059 -0.017 0.000 1.124 40 L HN 0.316 nan 8.230 nan 0.000 0.456 41 G N 1.044 109.843 108.800 -0.003 0.000 2.326 41 G HA2 0.122 4.082 3.960 0.000 0.000 0.232 41 G HA3 0.122 4.082 3.960 0.000 0.000 0.232 41 G C 0.282 175.182 174.900 0.000 0.000 1.559 41 G CA 0.115 45.214 45.100 -0.002 0.000 1.031 41 G HN 0.584 nan 8.290 nan 0.000 0.498 42 S N -2.598 113.101 115.700 -0.002 0.000 3.923 42 S HA 0.391 4.861 4.470 0.000 0.000 0.280 42 S C -0.064 174.530 174.600 -0.011 0.000 1.070 42 S CA 0.186 58.389 58.200 0.005 0.000 1.300 42 S CB 0.446 63.660 63.200 0.022 0.000 1.322 42 S HN 1.159 nan 8.310 nan 0.000 0.762 43 V N 2.826 122.741 119.914 0.001 0.000 2.416 43 V HA 0.318 4.438 4.120 0.000 0.000 0.260 43 V C -0.452 175.601 176.094 -0.069 0.000 1.018 43 V CA 0.017 62.310 62.300 -0.011 0.000 1.120 43 V CB -1.010 30.834 31.823 0.034 0.000 1.081 43 V HN 0.645 nan 8.190 nan 0.000 0.474 44 T N 7.819 122.279 114.554 -0.157 0.000 2.891 44 T HA 0.372 4.722 4.350 0.000 0.000 0.315 44 T C -2.340 172.132 174.700 -0.381 0.000 1.054 44 T CA -1.203 60.773 62.100 -0.207 0.000 0.958 44 T CB 0.677 69.437 68.868 -0.180 0.000 1.008 44 T HN 0.702 nan 8.240 nan 0.000 0.521 45 P HA 0.129 nan 4.420 nan 0.000 0.266 45 P C 0.209 177.401 177.300 -0.180 0.000 1.215 45 P CA 0.348 63.343 63.100 -0.175 0.000 0.763 45 P CB 0.237 31.934 31.700 -0.005 0.000 0.806 46 E N 1.044 121.120 120.200 -0.207 0.000 3.547 46 E HA -0.156 4.194 4.350 0.000 0.000 0.309 46 E C 0.885 177.367 176.600 -0.196 0.000 0.855 46 E CA 0.809 57.147 56.400 -0.103 0.000 1.122 46 E CB -2.174 27.509 29.700 -0.027 0.000 1.569 46 E HN 0.714 nan 8.360 nan 0.000 0.429 47 G N -0.955 107.576 108.800 -0.449 0.000 3.324 47 G HA2 0.231 4.191 3.960 0.000 0.000 0.251 47 G HA3 0.231 4.191 3.960 0.000 0.000 0.251 47 G C 0.725 175.454 174.900 -0.284 0.000 1.072 47 G CA -0.208 44.706 45.100 -0.309 0.000 0.787 47 G HN 0.221 nan 8.290 nan 0.000 0.537 48 Y N 1.230 121.548 120.300 0.029 0.000 2.181 48 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 48 Y C 2.416 178.352 175.900 0.060 0.000 1.146 48 Y CA 1.064 59.190 58.100 0.044 0.000 1.164 48 Y CB 0.003 38.489 38.460 0.044 0.000 0.982 48 Y HN 0.095 nan 8.280 nan 0.000 0.515 49 D N 0.333 120.829 120.400 0.160 0.000 2.116 49 D HA -0.234 4.406 4.640 0.000 0.000 0.193 49 D C 2.274 178.623 176.300 0.082 0.000 0.998 49 D CA 1.634 55.702 54.000 0.114 0.000 0.836 49 D CB -0.584 40.262 40.800 0.078 0.000 0.951 49 D HN 0.385 nan 8.370 nan 0.000 0.449 50 A N 0.630 123.479 122.820 0.048 0.000 1.902 50 A HA -0.123 4.197 4.320 0.000 0.000 0.217 50 A C 2.571 180.186 177.584 0.052 0.000 1.181 50 A CA 1.234 53.292 52.037 0.035 0.000 0.623 50 A CB -0.691 18.313 19.000 0.007 0.000 0.818 50 A HN 0.157 nan 8.150 nan 0.000 0.443 51 V N 0.628 120.580 119.914 0.062 0.000 2.343 51 V HA -0.239 3.882 4.120 0.000 0.000 0.247 51 V C 2.383 178.544 176.094 0.112 0.000 1.051 51 V CA 1.733 64.084 62.300 0.085 0.000 1.036 51 V CB -0.696 31.198 31.823 0.118 0.000 0.654 51 V HN 0.517 nan 8.190 nan 0.000 0.451 52 I N -0.378 120.273 120.570 0.136 0.000 2.315 52 I HA -0.103 4.067 4.170 0.000 0.000 0.248 52 I C 2.562 178.726 176.117 0.079 0.000 1.117 52 I CA 1.203 62.575 61.300 0.119 0.000 1.404 52 I CB -1.289 36.786 38.000 0.125 0.000 1.071 52 I HN 0.320 nan 8.210 nan 0.000 0.419 53 E N 0.925 121.169 120.200 0.074 0.000 2.110 53 E HA -0.114 4.237 4.350 0.000 0.000 0.193 53 E C 2.391 179.035 176.600 0.073 0.000 0.988 53 E CA 0.952 57.388 56.400 0.059 0.000 0.804 53 E CB 0.001 29.730 29.700 0.048 0.000 0.745 53 E HN 0.347 nan 8.360 nan 0.000 0.458 54 S N 0.165 115.919 115.700 0.090 0.000 2.348 54 S HA -0.128 4.342 4.470 0.000 0.000 0.221 54 S C 2.224 176.931 174.600 0.178 0.000 1.033 54 S CA 1.258 59.542 58.200 0.141 0.000 1.010 54 S CB -0.316 62.949 63.200 0.107 0.000 0.891 54 S HN 0.081 nan 8.310 nan 0.000 0.442 55 V N 1.543 121.513 119.914 0.093 0.000 2.282 55 V HA -0.174 3.946 4.120 0.000 0.000 0.249 55 V C 2.311 178.451 176.094 0.077 0.000 1.057 55 V CA 1.608 63.946 62.300 0.063 0.000 1.032 55 V CB -0.812 31.031 31.823 0.032 0.000 0.645 55 V HN 0.327 nan 8.190 nan 0.000 0.447 56 V N 0.557 120.507 119.914 0.059 0.000 2.343 56 V HA -0.278 3.842 4.120 0.000 0.000 0.247 56 V C 2.352 178.471 176.094 0.042 0.000 1.051 56 V CA 2.388 64.710 62.300 0.037 0.000 1.036 56 V CB -0.660 31.177 31.823 0.023 0.000 0.654 56 V HN 0.721 nan 8.190 nan 0.000 0.451 57 D N -0.776 119.657 120.400 0.055 0.000 2.117 57 D HA -0.221 4.419 4.640 0.000 0.000 0.197 57 D C 2.081 178.362 176.300 -0.031 0.000 0.987 57 D CA 1.616 55.618 54.000 0.004 0.000 0.829 57 D CB -0.211 40.586 40.800 -0.005 0.000 0.961 57 D HN 0.584 nan 8.370 nan 0.000 0.460 58 H N -0.540 118.526 119.070 -0.007 0.000 2.428 58 H HA 0.063 4.619 4.556 0.000 0.000 0.296 58 H C 2.038 177.357 175.328 -0.015 0.000 1.062 58 H CA 1.040 57.082 56.048 -0.010 0.000 1.350 58 H CB 0.002 29.758 29.762 -0.009 0.000 1.403 58 H HN 0.259 nan 8.280 nan 0.000 0.533 59 A N 1.614 124.491 122.820 0.095 0.000 1.883 59 A HA -0.216 4.105 4.320 0.000 0.000 0.217 59 A C 2.467 180.057 177.584 0.010 0.000 1.186 59 A CA 1.451 53.508 52.037 0.033 0.000 0.624 59 A CB -0.447 18.561 19.000 0.013 0.000 0.822 59 A HN 0.324 nan 8.150 nan 0.000 0.444 60 R N -0.859 119.641 120.500 -0.000 0.000 2.081 60 R HA -0.087 4.253 4.340 0.000 0.000 0.235 60 R C 2.491 178.773 176.300 -0.029 0.000 1.131 60 R CA 1.452 57.541 56.100 -0.018 0.000 0.960 60 R CB -0.302 29.985 30.300 -0.023 0.000 0.856 60 R HN 0.520 nan 8.270 nan 0.000 0.436 61 R N 0.592 121.064 120.500 -0.047 0.000 2.091 61 R HA -0.124 4.216 4.340 0.000 0.000 0.238 61 R C 2.370 178.656 176.300 -0.023 0.000 1.136 61 R CA 1.327 57.393 56.100 -0.056 0.000 0.959 61 R CB -0.505 29.733 30.300 -0.103 0.000 0.856 61 R HN 0.203 nan 8.270 nan 0.000 0.437 62 L N 0.663 121.885 121.223 -0.002 0.000 2.046 62 L HA -0.237 4.103 4.340 0.000 0.000 0.208 62 L C 2.897 179.762 176.870 -0.008 0.000 1.077 62 L CA 1.442 56.285 54.840 0.004 0.000 0.747 62 L CB -0.478 41.589 42.059 0.014 0.000 0.896 62 L HN 0.328 nan 8.230 nan 0.000 0.432 63 Q N 0.706 120.498 119.800 -0.013 0.000 2.016 63 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 63 Q C 2.272 178.261 176.000 -0.019 0.000 0.978 63 Q CA 1.859 57.651 55.803 -0.018 0.000 0.833 63 Q CB -0.016 28.711 28.738 -0.019 0.000 0.895 63 Q HN 0.317 nan 8.270 nan 0.000 0.427 64 K N 0.148 120.536 120.400 -0.020 0.000 2.127 64 K HA -0.231 4.089 4.320 0.000 0.000 0.208 64 K C 1.815 178.404 176.600 -0.018 0.000 1.047 64 K CA 1.966 58.241 56.287 -0.020 0.000 0.927 64 K CB 0.018 32.503 32.500 -0.024 0.000 0.716 64 K HN 0.320 nan 8.250 nan 0.000 0.450 65 Q N -1.477 118.314 119.800 -0.015 0.000 2.482 65 Q HA 0.062 4.402 4.340 0.000 0.000 0.209 65 Q C 0.752 176.743 176.000 -0.014 0.000 0.961 65 Q CA 0.575 56.371 55.803 -0.012 0.000 0.945 65 Q CB 0.651 29.386 28.738 -0.005 0.000 1.012 65 Q HN 0.648 nan 8.270 nan 0.000 0.515 66 G N -0.042 108.747 108.800 -0.018 0.000 2.184 66 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 66 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 66 G C 0.197 175.079 174.900 -0.030 0.000 0.995 66 G CA -0.309 44.777 45.100 -0.024 0.000 0.651 66 G HN 0.485 nan 8.290 nan 0.000 0.511 67 A N 0.295 123.099 122.820 -0.026 0.000 2.567 67 A HA 0.621 4.941 4.320 0.000 0.000 0.240 67 A C 1.607 179.168 177.584 -0.039 0.000 1.053 67 A CA 1.393 53.411 52.037 -0.032 0.000 0.755 67 A CB 0.464 19.452 19.000 -0.021 0.000 0.978 67 A HN 1.825 nan 8.150 nan 0.000 0.507 68 A N 2.450 125.240 122.820 -0.050 0.000 2.147 68 A HA 0.499 4.819 4.320 0.000 0.000 0.211 68 A C 0.540 178.093 177.584 -0.052 0.000 1.160 68 A CA 0.842 52.848 52.037 -0.052 0.000 0.781 68 A CB 0.177 19.140 19.000 -0.063 0.000 0.842 68 A HN 1.105 nan 8.150 nan 0.000 0.475 69 V N -0.502 119.381 119.914 -0.052 0.000 3.000 69 V HA 0.359 4.479 4.120 0.000 0.000 0.300 69 V C -1.451 174.614 176.094 -0.048 0.000 1.251 69 V CA -0.574 61.694 62.300 -0.054 0.000 0.972 69 V CB 2.259 34.042 31.823 -0.066 0.000 1.065 69 V HN -0.041 nan 8.190 nan 0.000 0.431 70 V N 2.727 122.611 119.914 -0.049 0.000 2.487 70 V HA 0.655 4.775 4.120 0.000 0.000 0.298 70 V C -0.097 175.958 176.094 -0.064 0.000 1.028 70 V CA -0.368 61.904 62.300 -0.047 0.000 0.860 70 V CB 2.022 33.825 31.823 -0.034 0.000 0.991 70 V HN 0.850 nan 8.190 nan 0.000 0.427 71 S N 4.267 119.919 115.700 -0.081 0.000 2.454 71 S HA 0.601 5.071 4.470 0.000 0.000 0.306 71 S C -0.762 173.781 174.600 -0.095 0.000 1.100 71 S CA -0.579 57.562 58.200 -0.097 0.000 1.087 71 S CB 1.187 64.306 63.200 -0.135 0.000 1.019 71 S HN 0.648 nan 8.310 nan 0.000 0.480 72 L N 6.460 127.631 121.223 -0.088 0.000 2.385 72 L HA 0.432 4.772 4.340 0.000 0.000 0.285 72 L C -0.049 176.764 176.870 -0.095 0.000 1.125 72 L CA 0.407 55.197 54.840 -0.085 0.000 0.890 72 L CB 0.121 42.134 42.059 -0.077 0.000 1.251 72 L HN 0.685 nan 8.230 nan 0.000 0.445 73 M N 5.124 124.666 119.600 -0.097 0.000 3.654 73 M HA 0.373 4.853 4.480 0.000 0.000 0.212 73 M C 0.418 176.677 176.300 -0.068 0.000 1.354 73 M CA 0.022 55.270 55.300 -0.087 0.000 1.564 73 M CB -0.249 32.283 32.600 -0.113 0.000 1.056 73 M HN 0.660 nan 8.290 nan 0.000 0.608 74 G N 0.118 108.875 108.800 -0.071 0.000 2.702 74 G HA2 0.423 4.383 3.960 0.000 0.000 0.295 74 G HA3 0.423 4.383 3.960 0.000 0.000 0.295 74 G C 0.576 175.439 174.900 -0.062 0.000 1.446 74 G CA -0.324 44.731 45.100 -0.074 0.000 0.983 74 G HN 0.385 nan 8.290 nan 0.000 0.520 75 T N 1.762 116.291 114.554 -0.043 0.000 2.652 75 T HA -0.175 4.175 4.350 0.000 0.000 0.267 75 T C 2.773 177.406 174.700 -0.112 0.000 1.039 75 T CA 2.067 64.199 62.100 0.053 0.000 1.153 75 T CB -0.088 68.792 68.868 0.020 0.000 0.863 75 T HN 0.425 nan 8.240 nan 0.000 0.428 76 S N 1.261 116.688 115.700 -0.455 0.000 2.356 76 S HA 0.037 4.507 4.470 0.000 0.000 0.223 76 S C 2.052 176.451 174.600 -0.335 0.000 1.032 76 S CA 0.919 58.556 58.200 -0.938 0.000 1.005 76 S CB -0.460 62.301 63.200 -0.733 0.000 0.867 76 S HN 0.309 nan 8.310 nan 0.000 0.449 77 L N 1.449 122.597 121.223 -0.125 0.000 2.156 77 L HA -0.048 4.292 4.340 0.000 0.000 0.208 77 L C 2.553 179.507 176.870 0.140 0.000 1.095 77 L CA 1.246 56.125 54.840 0.064 0.000 0.770 77 L CB -0.409 41.689 42.059 0.065 0.000 0.914 77 L HN 0.419 nan 8.230 nan 0.000 0.439 78 S N -1.659 114.034 115.700 -0.012 0.000 2.496 78 S HA 0.026 4.496 4.470 0.000 0.000 0.224 78 S C 1.500 175.971 174.600 -0.216 0.000 0.996 78 S CA 0.354 58.473 58.200 -0.134 0.000 0.927 78 S CB -0.197 62.802 63.200 -0.335 0.000 0.774 78 S HN 0.328 nan 8.310 nan 0.000 0.524 79 F N -0.965 119.002 119.950 0.028 0.000 2.637 79 F HA 0.400 4.927 4.527 0.000 0.000 0.284 79 F C 1.642 177.707 175.800 0.442 0.000 1.105 79 F CA -0.348 57.693 58.000 0.069 0.000 1.356 79 F CB 0.142 39.147 39.000 0.008 0.000 1.096 79 F HN 0.071 nan 8.300 nan 0.000 0.616 80 Y N 0.599 121.082 120.300 0.306 0.000 2.457 80 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 80 Y C 1.684 177.670 175.900 0.144 0.000 1.125 80 Y CA 0.548 58.769 58.100 0.201 0.000 1.254 80 Y CB -0.605 37.926 38.460 0.118 0.000 1.012 80 Y HN -0.045 nan 8.280 nan 0.000 0.555 81 R N -0.271 120.401 120.500 0.287 0.000 2.393 81 R HA 0.355 4.695 4.340 0.000 0.000 0.244 81 R C 0.618 177.052 176.300 0.224 0.000 0.920 81 R CA 0.476 56.643 56.100 0.112 0.000 1.076 81 R CB 0.218 30.350 30.300 -0.280 0.000 1.119 81 R HN 0.288 nan 8.270 nan 0.000 0.524 82 G N -0.172 108.854 108.800 0.376 0.000 2.661 82 G HA2 -0.176 3.784 3.960 0.000 0.000 0.685 82 G HA3 -0.176 3.784 3.960 0.000 0.000 0.685 82 G C 0.343 175.360 174.900 0.195 0.000 1.298 82 G CA -0.487 44.763 45.100 0.251 0.000 0.855 82 G HN 0.129 nan 8.290 nan 0.000 0.560 83 A N -0.325 122.345 122.820 -0.249 0.000 1.968 83 A HA 0.468 4.788 4.320 0.000 0.000 0.217 83 A C 2.870 180.437 177.584 -0.028 0.000 1.169 83 A CA 2.836 54.714 52.037 -0.266 0.000 0.638 83 A CB -0.776 17.894 19.000 -0.551 0.000 0.812 83 A HN 2.447 nan 8.150 nan 0.000 0.446 84 A N -0.837 121.979 122.820 -0.006 0.000 1.902 84 A HA -0.058 4.262 4.320 0.000 0.000 0.217 84 A C 2.018 179.641 177.584 0.065 0.000 1.181 84 A CA 1.595 53.645 52.037 0.022 0.000 0.623 84 A CB -0.738 18.278 19.000 0.026 0.000 0.818 84 A HN 0.694 nan 8.150 nan 0.000 0.443 85 F N 1.521 121.483 119.950 0.020 0.000 2.134 85 F HA -0.199 4.328 4.527 0.000 0.000 0.299 85 F C 1.922 177.749 175.800 0.046 0.000 1.097 85 F CA 1.946 59.967 58.000 0.035 0.000 1.264 85 F CB -0.462 38.570 39.000 0.055 0.000 1.001 85 F HN 0.361 nan 8.300 nan 0.000 0.479 86 N N 0.500 119.226 118.700 0.043 0.000 2.120 86 N HA -0.166 4.574 4.740 0.000 0.000 0.188 86 N C 1.862 177.297 175.510 -0.126 0.000 1.024 86 N CA 1.627 54.655 53.050 -0.037 0.000 0.852 86 N CB -0.441 38.154 38.487 0.179 0.000 1.003 86 N HN 0.339 nan 8.380 nan 0.000 0.424 87 A N 0.191 122.966 122.820 -0.075 0.000 1.898 87 A HA 0.094 4.414 4.320 0.000 0.000 0.216 87 A C 2.340 179.850 177.584 -0.124 0.000 1.181 87 A CA 1.756 53.746 52.037 -0.078 0.000 0.620 87 A CB -1.228 17.746 19.000 -0.044 0.000 0.819 87 A HN 0.446 nan 8.150 nan 0.000 0.442 88 A N -0.723 121.997 122.820 -0.167 0.000 1.898 88 A HA -0.004 4.316 4.320 0.000 0.000 0.216 88 A C 2.108 179.554 177.584 -0.230 0.000 1.181 88 A CA 1.697 53.633 52.037 -0.169 0.000 0.620 88 A CB -0.542 18.369 19.000 -0.148 0.000 0.819 88 A HN 0.563 nan 8.150 nan 0.000 0.442 89 L N -0.181 120.805 121.223 -0.394 0.000 2.056 89 L HA -0.078 4.262 4.340 0.000 0.000 0.207 89 L C 2.497 179.251 176.870 -0.192 0.000 1.078 89 L CA 2.636 57.266 54.840 -0.350 0.000 0.749 89 L CB -1.065 40.677 42.059 -0.530 0.000 0.901 89 L HN 0.393 nan 8.230 nan 0.000 0.433 90 T N -1.055 113.399 114.554 -0.167 0.000 2.635 90 T HA -0.244 4.106 4.350 0.000 0.000 0.267 90 T C 1.957 176.606 174.700 -0.084 0.000 1.040 90 T CA 2.033 64.070 62.100 -0.106 0.000 1.156 90 T CB -0.769 68.048 68.868 -0.085 0.000 0.863 90 T HN 0.353 nan 8.240 nan 0.000 0.430 91 V N 1.569 121.432 119.914 -0.084 0.000 2.407 91 V HA -0.062 4.059 4.120 0.000 0.000 0.248 91 V C 2.574 178.635 176.094 -0.056 0.000 1.055 91 V CA 1.917 64.179 62.300 -0.062 0.000 1.049 91 V CB -1.243 30.549 31.823 -0.052 0.000 0.662 91 V HN 0.484 nan 8.190 nan 0.000 0.455 92 A N 0.206 122.985 122.820 -0.068 0.000 1.883 92 A HA -0.217 4.103 4.320 0.000 0.000 0.217 92 A C 2.288 179.848 177.584 -0.041 0.000 1.186 92 A CA 2.575 54.581 52.037 -0.051 0.000 0.624 92 A CB -0.607 18.357 19.000 -0.059 0.000 0.822 92 A HN 0.624 nan 8.150 nan 0.000 0.444 93 M N -1.323 118.247 119.600 -0.049 0.000 2.086 93 M HA -0.163 4.317 4.480 0.000 0.000 0.261 93 M C 2.460 178.739 176.300 -0.034 0.000 1.067 93 M CA 1.660 56.937 55.300 -0.038 0.000 1.116 93 M CB -0.392 32.181 32.600 -0.045 0.000 1.348 93 M HN 0.353 nan 8.290 nan 0.000 0.407 94 R N 0.086 120.562 120.500 -0.039 0.000 2.073 94 R HA -0.126 4.214 4.340 0.000 0.000 0.234 94 R C 2.088 178.371 176.300 -0.029 0.000 1.134 94 R CA 1.143 57.222 56.100 -0.035 0.000 0.952 94 R CB -0.350 29.928 30.300 -0.037 0.000 0.850 94 R HN 0.377 nan 8.270 nan 0.000 0.433 95 E N 0.390 120.573 120.200 -0.028 0.000 2.150 95 E HA -0.114 4.236 4.350 0.000 0.000 0.193 95 E C 1.844 178.433 176.600 -0.019 0.000 0.985 95 E CA 1.123 57.510 56.400 -0.022 0.000 0.814 95 E CB -0.077 29.610 29.700 -0.021 0.000 0.752 95 E HN 0.337 nan 8.360 nan 0.000 0.466 96 A N 0.087 122.896 122.820 -0.018 0.000 2.014 96 A HA -0.052 4.268 4.320 0.000 0.000 0.218 96 A C 2.271 179.846 177.584 -0.015 0.000 1.163 96 A CA 1.671 53.700 52.037 -0.014 0.000 0.652 96 A CB -0.118 18.875 19.000 -0.011 0.000 0.808 96 A HN 0.196 nan 8.150 nan 0.000 0.449 97 T N -2.830 111.712 114.554 -0.018 0.000 2.999 97 T HA 0.381 4.731 4.350 0.000 0.000 0.247 97 T C 1.281 175.968 174.700 -0.021 0.000 1.012 97 T CA 1.256 63.344 62.100 -0.019 0.000 1.048 97 T CB 0.109 68.965 68.868 -0.021 0.000 1.020 97 T HN 1.349 nan 8.240 nan 0.000 0.478 98 G N 1.482 110.268 108.800 -0.022 0.000 2.148 98 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 98 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 98 G C -0.002 174.882 174.900 -0.026 0.000 0.981 98 G CA 0.454 45.540 45.100 -0.023 0.000 0.670 98 G HN 0.534 nan 8.290 nan 0.000 0.528 99 L N 0.258 121.464 121.223 -0.029 0.000 2.334 99 L HA 0.529 4.869 4.340 0.000 0.000 0.272 99 L C -2.007 174.841 176.870 -0.037 0.000 1.020 99 L CA -2.594 52.226 54.840 -0.033 0.000 0.812 99 L CB 1.514 43.553 42.059 -0.033 0.000 1.264 99 L HN -0.188 nan 8.230 nan 0.000 0.439 100 P HA 0.061 nan 4.420 nan 0.000 0.263 100 P C -1.105 176.166 177.300 -0.050 0.000 1.195 100 P CA -0.109 62.963 63.100 -0.046 0.000 0.762 100 P CB 0.399 32.068 31.700 -0.052 0.000 0.799 101 C N 2.184 121.454 119.300 -0.051 0.000 2.802 101 C HA 0.838 5.298 4.460 0.000 0.000 0.307 101 C C 0.369 175.323 174.990 -0.059 0.000 1.222 101 C CA 0.003 58.988 59.018 -0.055 0.000 1.580 101 C CB 2.242 29.951 27.740 -0.051 0.000 2.119 101 C HN 0.590 nan 8.230 nan 0.000 0.479 102 T N -0.044 114.471 114.554 -0.066 0.000 2.671 102 T HA 0.850 5.200 4.350 0.000 0.000 0.300 102 T C -1.018 173.635 174.700 -0.078 0.000 1.238 102 T CA 0.084 62.144 62.100 -0.067 0.000 1.020 102 T CB 1.701 70.530 68.868 -0.064 0.000 1.503 102 T HN 1.046 nan 8.240 nan 0.000 0.497 103 T N -0.928 113.576 114.554 -0.084 0.000 2.816 103 T HA 0.408 4.758 4.350 0.000 0.000 0.299 103 T C 1.241 175.867 174.700 -0.123 0.000 1.230 103 T CA -0.507 61.526 62.100 -0.113 0.000 1.007 103 T CB 1.269 70.051 68.868 -0.143 0.000 1.289 103 T HN 0.697 nan 8.240 nan 0.000 0.508 104 M N 1.564 121.078 119.600 -0.144 0.000 2.149 104 M HA -0.108 4.373 4.480 0.000 0.000 0.261 104 M C 2.129 178.283 176.300 -0.244 0.000 1.064 104 M CA 2.615 57.848 55.300 -0.112 0.000 1.102 104 M CB -0.408 32.161 32.600 -0.051 0.000 1.369 104 M HN 0.870 nan 8.290 nan 0.000 0.408 105 S N -0.982 114.338 115.700 -0.634 0.000 2.371 105 S HA -0.133 4.337 4.470 0.000 0.000 0.224 105 S C 1.967 176.379 174.600 -0.315 0.000 1.029 105 S CA 1.491 59.033 58.200 -1.096 0.000 0.978 105 S CB -1.306 60.758 63.200 -1.893 0.000 0.833 105 S HN 0.700 nan 8.310 nan 0.000 0.466 106 T N 1.036 115.500 114.554 -0.150 0.000 2.746 106 T HA 0.050 4.400 4.350 0.000 0.000 0.267 106 T C 2.010 176.751 174.700 0.068 0.000 1.039 106 T CA 1.445 63.551 62.100 0.010 0.000 1.142 106 T CB -1.004 67.871 68.868 0.012 0.000 0.866 106 T HN 0.548 nan 8.240 nan 0.000 0.444 107 A N 1.062 123.919 122.820 0.062 0.000 1.892 107 A HA -0.019 4.301 4.320 0.000 0.000 0.218 107 A C 2.707 180.434 177.584 0.239 0.000 1.188 107 A CA 2.095 54.244 52.037 0.187 0.000 0.631 107 A CB -1.305 17.798 19.000 0.171 0.000 0.822 107 A HN 0.463 nan 8.150 nan 0.000 0.447 108 V N -0.070 119.943 119.914 0.164 0.000 2.343 108 V HA -0.252 3.868 4.120 0.000 0.000 0.247 108 V C 2.590 178.790 176.094 0.176 0.000 1.051 108 V CA 1.967 64.377 62.300 0.184 0.000 1.036 108 V CB -0.692 31.299 31.823 0.281 0.000 0.654 108 V HN 0.575 nan 8.190 nan 0.000 0.451 109 L N -0.034 121.306 121.223 0.194 0.000 2.012 109 L HA -0.239 4.101 4.340 0.000 0.000 0.210 109 L C 2.252 179.228 176.870 0.175 0.000 1.073 109 L CA 2.258 57.217 54.840 0.199 0.000 0.748 109 L CB -0.828 41.364 42.059 0.222 0.000 0.891 109 L HN 0.454 nan 8.230 nan 0.000 0.431 110 N N -0.470 118.358 118.700 0.215 0.000 2.120 110 N HA -0.157 4.583 4.740 0.000 0.000 0.188 110 N C 1.872 177.573 175.510 0.318 0.000 1.024 110 N CA 1.002 54.226 53.050 0.289 0.000 0.852 110 N CB -0.305 38.388 38.487 0.343 0.000 1.003 110 N HN 0.383 nan 8.380 nan 0.000 0.424 111 G N 1.170 110.094 108.800 0.207 0.000 2.402 111 G HA2 -0.160 3.801 3.960 0.000 0.000 0.216 111 G HA3 -0.160 3.801 3.960 0.000 0.000 0.216 111 G C 1.356 176.174 174.900 -0.137 0.000 1.162 111 G CA 0.319 45.285 45.100 -0.225 0.000 0.777 111 G HN 0.048 nan 8.290 nan 0.000 0.539 112 L N 0.534 121.745 121.223 -0.020 0.000 2.083 112 L HA 0.088 4.429 4.340 0.000 0.000 0.209 112 L C 2.711 179.592 176.870 0.019 0.000 1.083 112 L CA 1.350 56.189 54.840 -0.002 0.000 0.752 112 L CB -1.016 41.074 42.059 0.052 0.000 0.899 112 L HN 0.245 nan 8.230 nan 0.000 0.433 113 R N -0.537 119.998 120.500 0.059 0.000 2.075 113 R HA -0.114 4.226 4.340 0.000 0.000 0.232 113 R C 2.206 178.542 176.300 0.060 0.000 1.126 113 R CA 1.326 57.468 56.100 0.069 0.000 0.963 113 R CB -0.122 30.235 30.300 0.096 0.000 0.858 113 R HN 0.307 nan 8.270 nan 0.000 0.435 114 A N 0.567 123.432 122.820 0.075 0.000 1.972 114 A HA -0.097 4.223 4.320 0.000 0.000 0.219 114 A C 1.929 179.511 177.584 -0.003 0.000 1.169 114 A CA 1.076 53.154 52.037 0.069 0.000 0.635 114 A CB -0.301 18.779 19.000 0.133 0.000 0.810 114 A HN 0.355 nan 8.150 nan 0.000 0.446 115 L N -1.158 120.036 121.223 -0.050 0.000 2.592 115 L HA 0.200 4.540 4.340 0.000 0.000 0.227 115 L C 1.535 178.391 176.870 -0.025 0.000 1.127 115 L CA 0.395 55.197 54.840 -0.064 0.000 0.884 115 L CB -0.175 41.817 42.059 -0.112 0.000 1.065 115 L HN 0.549 nan 8.230 nan 0.000 0.457 116 G N 0.872 109.672 108.800 -0.000 0.000 2.249 116 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 116 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 116 G C 0.101 175.010 174.900 0.014 0.000 1.036 116 G CA 0.145 45.253 45.100 0.012 0.000 0.824 116 G HN 0.141 nan 8.290 nan 0.000 0.504 117 V N 0.027 119.949 119.914 0.012 0.000 2.385 117 V HA 0.498 4.618 4.120 0.000 0.000 0.269 117 V C 1.304 177.419 176.094 0.036 0.000 1.043 117 V CA 0.503 62.816 62.300 0.022 0.000 0.906 117 V CB 1.298 33.129 31.823 0.013 0.000 0.995 117 V HN 0.513 nan 8.190 nan 0.000 0.467 118 R N 4.735 125.257 120.500 0.038 0.000 2.142 118 R HA 0.253 4.594 4.340 0.000 0.000 0.204 118 R C 0.836 177.162 176.300 0.043 0.000 1.059 118 R CA 0.586 56.711 56.100 0.041 0.000 1.055 118 R CB 0.337 30.658 30.300 0.035 0.000 0.976 118 R HN 0.602 nan 8.270 nan 0.000 0.483 119 R N 0.628 121.152 120.500 0.041 0.000 2.229 119 R HA 0.373 4.713 4.340 0.000 0.000 0.328 119 R C -1.363 174.967 176.300 0.050 0.000 1.009 119 R CA -0.432 55.691 56.100 0.038 0.000 0.864 119 R CB 2.110 32.427 30.300 0.028 0.000 1.085 119 R HN 0.028 nan 8.270 nan 0.000 0.453 120 V N 2.518 122.460 119.914 0.047 0.000 2.531 120 V HA 0.631 4.751 4.120 0.000 0.000 0.301 120 V C -0.645 175.477 176.094 0.048 0.000 1.034 120 V CA -0.598 61.735 62.300 0.056 0.000 0.865 120 V CB 1.687 33.542 31.823 0.053 0.000 0.995 120 V HN 0.901 nan 8.190 nan 0.000 0.424 121 A N 7.107 129.969 122.820 0.070 0.000 2.366 121 A HA 0.761 5.081 4.320 0.000 0.000 0.272 121 A C -0.797 176.813 177.584 0.045 0.000 1.135 121 A CA -0.282 51.790 52.037 0.059 0.000 0.804 121 A CB 0.341 19.405 19.000 0.106 0.000 1.064 121 A HN 0.858 nan 8.150 nan 0.000 0.499 122 L N 1.968 123.204 121.223 0.021 0.000 2.295 122 L HA 0.688 5.029 4.340 0.000 0.000 0.285 122 L C 0.467 177.342 176.870 0.009 0.000 1.035 122 L CA 0.373 55.216 54.840 0.004 0.000 0.806 122 L CB 1.695 43.743 42.059 -0.019 0.000 1.214 122 L HN 0.798 nan 8.230 nan 0.000 0.426 123 A N 1.689 124.515 122.820 0.009 0.000 2.435 123 A HA 0.891 5.211 4.320 0.000 0.000 0.304 123 A C -0.607 176.987 177.584 0.017 0.000 1.064 123 A CA -0.491 51.556 52.037 0.017 0.000 0.727 123 A CB 1.979 20.994 19.000 0.026 0.000 1.284 123 A HN 0.535 nan 8.150 nan 0.000 0.415 124 T N -0.271 114.300 114.554 0.030 0.000 2.894 124 T HA 0.558 4.908 4.350 0.000 0.000 0.309 124 T C 0.590 175.329 174.700 0.066 0.000 1.208 124 T CA 0.448 62.580 62.100 0.053 0.000 1.016 124 T CB 1.556 70.474 68.868 0.083 0.000 1.192 124 T HN 1.525 nan 8.240 nan 0.000 0.491 125 A N 2.653 125.522 122.820 0.083 0.000 2.178 125 A HA 0.280 4.600 4.320 0.000 0.000 0.211 125 A C 0.749 178.421 177.584 0.147 0.000 1.157 125 A CA 0.195 52.284 52.037 0.087 0.000 0.780 125 A CB -0.552 18.489 19.000 0.068 0.000 0.828 125 A HN 0.798 nan 8.150 nan 0.000 0.476 126 Y N 0.267 120.571 120.300 0.006 0.000 2.455 126 Y HA 0.461 5.011 4.550 0.000 0.000 0.398 126 Y C 0.814 176.719 175.900 0.009 0.000 1.386 126 Y CA -0.742 57.366 58.100 0.012 0.000 1.816 126 Y CB 0.305 38.778 38.460 0.022 0.000 1.740 126 Y HN 0.313 nan 8.280 nan 0.000 0.612 127 I N -0.957 119.329 120.570 -0.474 0.000 3.021 127 I HA 0.125 4.295 4.170 0.000 0.000 0.303 127 I C 0.419 176.427 176.117 -0.181 0.000 1.044 127 I CA -0.746 60.332 61.300 -0.370 0.000 1.266 127 I CB 0.637 38.312 38.000 -0.542 0.000 1.447 127 I HN 0.562 nan 8.210 nan 0.000 0.593 128 D N 1.383 121.707 120.400 -0.128 0.000 2.221 128 D HA -0.203 4.437 4.640 0.000 0.000 0.204 128 D C 1.457 177.715 176.300 -0.071 0.000 0.982 128 D CA 1.874 55.829 54.000 -0.074 0.000 0.857 128 D CB -0.210 40.548 40.800 -0.070 0.000 0.934 128 D HN 0.813 nan 8.370 nan 0.000 0.475 129 D N 0.058 120.402 120.400 -0.092 0.000 2.178 129 D HA -0.125 4.515 4.640 0.000 0.000 0.202 129 D C 1.981 178.222 176.300 -0.099 0.000 0.974 129 D CA 0.444 54.386 54.000 -0.097 0.000 0.841 129 D CB 0.075 40.825 40.800 -0.083 0.000 0.953 129 D HN -0.027 nan 8.370 nan 0.000 0.478 130 V N 0.202 120.141 119.914 0.041 0.000 2.427 130 V HA -0.193 3.927 4.120 0.000 0.000 0.248 130 V C 1.797 177.876 176.094 -0.024 0.000 1.051 130 V CA 1.803 64.171 62.300 0.114 0.000 1.048 130 V CB -0.565 31.450 31.823 0.320 0.000 0.666 130 V HN 0.251 nan 8.190 nan 0.000 0.456 131 N N 0.180 118.863 118.700 -0.029 0.000 2.084 131 N HA -0.178 4.562 4.740 0.000 0.000 0.190 131 N C 1.811 177.276 175.510 -0.075 0.000 1.030 131 N CA 1.709 54.724 53.050 -0.057 0.000 0.849 131 N CB -0.405 38.061 38.487 -0.035 0.000 1.012 131 N HN 0.560 nan 8.380 nan 0.000 0.423 132 E N 1.007 121.158 120.200 -0.082 0.000 2.070 132 E HA -0.099 4.251 4.350 0.000 0.000 0.197 132 E C 1.879 178.416 176.600 -0.105 0.000 1.004 132 E CA 1.245 57.594 56.400 -0.086 0.000 0.805 132 E CB 0.104 29.745 29.700 -0.098 0.000 0.744 132 E HN 0.198 nan 8.360 nan 0.000 0.451 133 R N -0.201 120.180 120.500 -0.199 0.000 2.090 133 R HA -0.023 4.317 4.340 0.000 0.000 0.228 133 R C 2.495 178.774 176.300 -0.036 0.000 1.110 133 R CA 0.904 56.875 56.100 -0.216 0.000 0.973 133 R CB -0.626 29.244 30.300 -0.716 0.000 0.869 133 R HN 0.320 nan 8.270 nan 0.000 0.440 134 L N 0.263 121.412 121.223 -0.124 0.000 2.072 134 L HA -0.028 4.312 4.340 0.000 0.000 0.205 134 L C 2.682 179.550 176.870 -0.002 0.000 1.079 134 L CA 1.208 55.928 54.840 -0.201 0.000 0.752 134 L CB -0.869 40.870 42.059 -0.533 0.000 0.906 134 L HN 0.119 nan 8.230 nan 0.000 0.436 135 A N 0.608 123.422 122.820 -0.010 0.000 1.908 135 A HA -0.202 4.118 4.320 0.000 0.000 0.218 135 A C 2.580 180.215 177.584 0.085 0.000 1.181 135 A CA 1.915 53.973 52.037 0.035 0.000 0.627 135 A CB -0.642 18.361 19.000 0.005 0.000 0.818 135 A HN 0.409 nan 8.150 nan 0.000 0.445 136 A N -1.290 121.579 122.820 0.083 0.000 1.902 136 A HA -0.073 4.247 4.320 0.000 0.000 0.217 136 A C 2.101 179.788 177.584 0.172 0.000 1.181 136 A CA 1.609 53.704 52.037 0.097 0.000 0.623 136 A CB -0.710 18.331 19.000 0.068 0.000 0.818 136 A HN 0.704 nan 8.150 nan 0.000 0.443 137 F N 0.526 120.545 119.950 0.113 0.000 2.084 137 F HA -0.119 4.408 4.527 0.000 0.000 0.296 137 F C 1.955 177.850 175.800 0.159 0.000 1.111 137 F CA 1.778 59.890 58.000 0.187 0.000 1.224 137 F CB -0.183 39.049 39.000 0.387 0.000 0.991 137 F HN 0.139 nan 8.300 nan 0.000 0.471 138 L N 0.176 121.708 121.223 0.515 0.000 2.042 138 L HA -0.221 4.119 4.340 0.000 0.000 0.210 138 L C 2.812 179.770 176.870 0.146 0.000 1.076 138 L CA 1.151 56.194 54.840 0.337 0.000 0.749 138 L CB -1.304 40.910 42.059 0.259 0.000 0.893 138 L HN 0.266 nan 8.230 nan 0.000 0.432 139 A N 0.036 122.920 122.820 0.106 0.000 1.933 139 A HA -0.219 4.101 4.320 0.000 0.000 0.218 139 A C 2.160 179.754 177.584 0.017 0.000 1.175 139 A CA 1.677 53.745 52.037 0.052 0.000 0.628 139 A CB -0.436 18.589 19.000 0.041 0.000 0.814 139 A HN 0.443 nan 8.150 nan 0.000 0.444 140 E N -0.257 119.938 120.200 -0.008 0.000 2.268 140 E HA -0.120 4.230 4.350 0.000 0.000 0.195 140 E C 1.171 177.725 176.600 -0.077 0.000 0.995 140 E CA 0.883 57.250 56.400 -0.055 0.000 0.836 140 E CB 0.036 29.674 29.700 -0.104 0.000 0.763 140 E HN 0.484 nan 8.360 nan 0.000 0.491 141 E N -0.218 119.938 120.200 -0.072 0.000 2.476 141 E HA 0.077 4.427 4.350 0.000 0.000 0.191 141 E C 0.083 176.687 176.600 0.006 0.000 1.064 141 E CA 0.017 56.389 56.400 -0.047 0.000 0.866 141 E CB 0.629 30.315 29.700 -0.022 0.000 0.952 141 E HN -0.003 nan 8.360 nan 0.000 0.492 142 S N -0.323 115.383 115.700 0.010 0.000 3.315 142 S HA -0.147 4.323 4.470 0.000 0.000 0.283 142 S C 0.526 175.146 174.600 0.034 0.000 1.279 142 S CA 0.355 58.566 58.200 0.019 0.000 0.984 142 S CB -1.526 61.682 63.200 0.013 0.000 1.184 142 S HN 0.263 nan 8.310 nan 0.000 0.653 143 L N 0.357 121.612 121.223 0.052 0.000 2.469 143 L HA 0.616 4.956 4.340 0.000 0.000 0.253 143 L C 0.613 177.512 176.870 0.049 0.000 1.143 143 L CA -0.703 54.172 54.840 0.059 0.000 0.804 143 L CB 0.588 42.698 42.059 0.086 0.000 1.214 143 L HN 0.046 nan 8.230 nan 0.000 0.476 144 V N 0.827 120.767 119.914 0.044 0.000 2.327 144 V HA 0.242 4.362 4.120 0.000 0.000 0.272 144 V C -2.355 173.757 176.094 0.031 0.000 1.019 144 V CA -1.437 60.882 62.300 0.031 0.000 0.814 144 V CB 1.180 33.016 31.823 0.021 0.000 1.040 144 V HN 0.575 nan 8.190 nan 0.000 0.440 145 P HA 0.130 nan 4.420 nan 0.000 0.264 145 P C 0.916 178.221 177.300 0.009 0.000 1.193 145 P CA 0.360 63.474 63.100 0.024 0.000 0.763 145 P CB 0.632 32.346 31.700 0.023 0.000 0.810 146 T N -0.099 114.456 114.554 0.002 0.000 3.010 146 T HA 0.523 4.873 4.350 0.000 0.000 0.257 146 T C 0.633 175.318 174.700 -0.025 0.000 1.020 146 T CA 0.109 62.199 62.100 -0.016 0.000 0.938 146 T CB -0.030 68.822 68.868 -0.028 0.000 1.049 146 T HN 0.570 nan 8.240 nan 0.000 0.522 150 S N 2.053 117.754 115.700 0.002 0.000 2.570 150 S HA 0.563 5.033 4.470 0.000 0.000 0.286 150 S C -0.417 174.185 174.600 0.004 0.000 1.099 150 S CA -0.811 57.392 58.200 0.006 0.000 0.913 150 S CB 1.641 64.836 63.200 -0.009 0.000 1.085 150 S HN 0.304 nan 8.310 nan 0.000 0.480 151 L N 1.546 122.778 121.223 0.015 0.000 2.463 151 L HA 0.429 4.769 4.340 0.000 0.000 0.219 151 L C 2.006 178.876 176.870 0.001 0.000 1.088 151 L CA 1.546 56.393 54.840 0.012 0.000 0.849 151 L CB -1.328 40.747 42.059 0.027 0.000 1.012 151 L HN 1.346 nan 8.230 nan 0.000 0.468 152 G N 0.500 109.293 108.800 -0.012 0.000 2.147 152 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 152 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 152 G C 0.409 175.293 174.900 -0.028 0.000 1.005 152 G CA 0.216 45.285 45.100 -0.052 0.000 0.713 152 G HN 0.323 nan 8.290 nan 0.000 0.515 153 I N 1.932 122.521 120.570 0.032 0.000 2.256 153 I HA 0.168 4.338 4.170 0.000 0.000 0.294 153 I C 1.840 178.045 176.117 0.147 0.000 1.127 153 I CA -0.068 61.272 61.300 0.066 0.000 1.247 153 I CB 0.553 38.595 38.000 0.069 0.000 1.460 153 I HN 0.042 nan 8.210 nan 0.000 0.511 154 T N 3.684 118.299 114.554 0.102 0.000 2.849 154 T HA -0.148 4.202 4.350 0.000 0.000 0.270 154 T C 2.014 176.869 174.700 0.258 0.000 1.066 154 T CA 1.544 63.770 62.100 0.211 0.000 1.130 154 T CB -0.101 68.818 68.868 0.085 0.000 0.864 154 T HN 0.846 nan 8.240 nan 0.000 0.481 155 G N 1.499 110.383 108.800 0.139 0.000 2.559 155 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 155 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 155 G C 1.689 176.632 174.900 0.070 0.000 1.126 155 G CA 0.794 45.947 45.100 0.088 0.000 0.778 155 G HN 0.584 nan 8.290 nan 0.000 0.543 156 V N -0.178 119.791 119.914 0.091 0.000 3.026 156 V HA -0.092 4.028 4.120 0.000 0.000 0.265 156 V C 2.073 178.137 176.094 -0.049 0.000 1.121 156 V CA 2.016 64.331 62.300 0.026 0.000 1.142 156 V CB -0.548 31.296 31.823 0.035 0.000 0.730 156 V HN 0.697 nan 8.190 nan 0.000 0.503 157 E N 1.433 121.603 120.200 -0.050 0.000 2.502 157 E HA 0.356 4.707 4.350 0.000 0.000 0.194 157 E C 1.142 177.721 176.600 -0.035 0.000 1.062 157 E CA 0.693 57.035 56.400 -0.096 0.000 0.867 157 E CB 0.145 29.791 29.700 -0.090 0.000 0.888 157 E HN 0.690 nan 8.360 nan 0.000 0.510 158 A N 1.107 123.923 122.820 -0.008 0.000 2.897 158 A HA 0.458 4.778 4.320 0.000 0.000 0.230 158 A C 0.406 177.992 177.584 0.004 0.000 0.896 158 A CA -0.351 51.687 52.037 0.001 0.000 1.114 158 A CB -0.113 18.897 19.000 0.015 0.000 1.230 158 A HN 0.248 nan 8.150 nan 0.000 0.481 159 M N -2.232 117.366 119.600 -0.003 0.000 3.056 159 M HA -0.156 4.324 4.480 0.000 0.000 0.224 159 M C 0.608 176.908 176.300 0.001 0.000 0.551 159 M CA 0.549 55.847 55.300 -0.003 0.000 0.855 159 M CB -1.916 30.684 32.600 -0.000 0.000 3.042 159 M HN 1.081 nan 8.290 nan 0.000 0.310 160 A N 1.515 124.339 122.820 0.008 0.000 2.477 160 A HA 0.610 4.930 4.320 0.000 0.000 0.246 160 A C 0.299 177.886 177.584 0.006 0.000 1.078 160 A CA 0.170 52.215 52.037 0.013 0.000 0.770 160 A CB 0.275 19.291 19.000 0.027 0.000 1.011 160 A HN 0.402 nan 8.150 nan 0.000 0.494 161 R N 1.335 121.838 120.500 0.005 0.000 2.387 161 R HA 0.552 4.892 4.340 0.000 0.000 0.314 161 R C -1.178 175.126 176.300 0.006 0.000 0.958 161 R CA -0.602 55.498 56.100 0.000 0.000 0.846 161 R CB 1.132 31.430 30.300 -0.004 0.000 1.147 161 R HN 0.269 nan 8.270 nan 0.000 0.447 162 V N 3.048 122.966 119.914 0.006 0.000 2.394 162 V HA 0.171 4.291 4.120 0.000 0.000 0.282 162 V C -0.115 175.982 176.094 0.005 0.000 1.031 162 V CA -0.914 61.392 62.300 0.010 0.000 0.881 162 V CB 1.069 32.902 31.823 0.017 0.000 0.982 162 V HN 0.895 nan 8.190 nan 0.000 0.451 163 D N 2.702 123.106 120.400 0.006 0.000 2.382 163 D HA 0.090 4.731 4.640 0.000 0.000 0.240 163 D C 1.156 177.460 176.300 0.006 0.000 1.146 163 D CA -0.139 53.864 54.000 0.004 0.000 0.897 163 D CB 0.836 41.639 40.800 0.005 0.000 1.197 163 D HN 0.423 nan 8.370 nan 0.000 0.432 164 T N 1.176 115.734 114.554 0.006 0.000 2.699 164 T HA -0.218 4.132 4.350 0.000 0.000 0.268 164 T C 1.971 176.676 174.700 0.009 0.000 1.036 164 T CA 1.789 63.894 62.100 0.008 0.000 1.147 164 T CB -0.584 68.290 68.868 0.011 0.000 0.862 164 T HN 0.623 nan 8.240 nan 0.000 0.446 165 A N 1.420 124.244 122.820 0.007 0.000 1.883 165 A HA -0.165 4.155 4.320 0.000 0.000 0.217 165 A C 2.589 180.178 177.584 0.009 0.000 1.186 165 A CA 2.243 54.284 52.037 0.007 0.000 0.624 165 A CB -1.386 17.617 19.000 0.006 0.000 0.822 165 A HN 0.487 nan 8.150 nan 0.000 0.444 166 T N 0.576 115.135 114.554 0.009 0.000 2.684 166 T HA -0.131 4.219 4.350 0.000 0.000 0.267 166 T C 1.819 176.527 174.700 0.013 0.000 1.036 166 T CA 1.585 63.692 62.100 0.011 0.000 1.148 166 T CB -0.445 68.430 68.868 0.012 0.000 0.863 166 T HN 0.378 nan 8.240 nan 0.000 0.436 167 L N 0.681 121.912 121.223 0.013 0.000 2.046 167 L HA -0.104 4.236 4.340 0.000 0.000 0.208 167 L C 2.682 179.560 176.870 0.013 0.000 1.077 167 L CA 0.954 55.802 54.840 0.014 0.000 0.747 167 L CB -0.748 41.319 42.059 0.012 0.000 0.896 167 L HN 0.160 nan 8.230 nan 0.000 0.432 168 V N 0.092 120.012 119.914 0.011 0.000 2.295 168 V HA -0.332 3.788 4.120 0.000 0.000 0.246 168 V C 2.186 178.288 176.094 0.012 0.000 1.049 168 V CA 2.214 64.519 62.300 0.008 0.000 1.024 168 V CB -0.572 31.253 31.823 0.004 0.000 0.648 168 V HN 0.528 nan 8.190 nan 0.000 0.447 169 D N -0.184 120.224 120.400 0.014 0.000 2.104 169 D HA -0.215 4.425 4.640 0.000 0.000 0.194 169 D C 2.206 178.520 176.300 0.024 0.000 0.994 169 D CA 1.466 55.476 54.000 0.018 0.000 0.830 169 D CB -0.166 40.643 40.800 0.015 0.000 0.959 169 D HN 0.321 nan 8.370 nan 0.000 0.452 170 L N 0.194 121.430 121.223 0.022 0.000 1.997 170 L HA -0.270 4.070 4.340 0.000 0.000 0.216 170 L C 2.139 179.030 176.870 0.034 0.000 1.074 170 L CA 1.943 56.798 54.840 0.025 0.000 0.763 170 L CB -0.560 41.513 42.059 0.023 0.000 0.890 170 L HN 0.386 nan 8.230 nan 0.000 0.434 171 C N -1.305 118.014 119.300 0.032 0.000 2.440 171 C HA -0.099 4.361 4.460 0.000 0.000 0.278 171 C C 2.751 177.783 174.990 0.069 0.000 1.295 171 C CA 0.499 59.542 59.018 0.041 0.000 1.738 171 C CB -0.675 27.076 27.740 0.019 0.000 1.987 171 C HN 0.485 nan 8.230 nan 0.000 0.492 172 V N 0.883 120.829 119.914 0.054 0.000 2.358 172 V HA -0.188 3.933 4.120 0.000 0.000 0.246 172 V C 2.803 178.965 176.094 0.112 0.000 1.047 172 V CA 1.784 64.132 62.300 0.080 0.000 1.035 172 V CB -0.724 31.126 31.823 0.044 0.000 0.658 172 V HN 0.485 nan 8.190 nan 0.000 0.452 173 R N 0.021 120.564 120.500 0.071 0.000 2.081 173 R HA -0.154 4.186 4.340 0.000 0.000 0.235 173 R C 2.345 178.680 176.300 0.058 0.000 1.131 173 R CA 1.635 57.768 56.100 0.055 0.000 0.960 173 R CB -0.471 29.849 30.300 0.033 0.000 0.856 173 R HN 0.500 nan 8.270 nan 0.000 0.436 174 A N 0.546 123.407 122.820 0.069 0.000 1.865 174 A HA -0.234 4.086 4.320 0.000 0.000 0.217 174 A C 2.054 179.692 177.584 0.090 0.000 1.191 174 A CA 1.550 53.626 52.037 0.066 0.000 0.623 174 A CB -0.927 18.114 19.000 0.070 0.000 0.826 174 A HN 0.493 nan 8.150 nan 0.000 0.444 175 F N 0.772 120.719 119.950 -0.005 0.000 2.134 175 F HA -0.169 4.358 4.527 0.000 0.000 0.299 175 F C 2.289 178.086 175.800 -0.005 0.000 1.097 175 F CA 2.183 60.180 58.000 -0.005 0.000 1.264 175 F CB -0.135 38.861 39.000 -0.006 0.000 1.001 175 F HN 0.363 nan 8.300 nan 0.000 0.479 176 E N 0.077 120.314 120.200 0.062 0.000 2.153 176 E HA -0.177 4.173 4.350 0.000 0.000 0.194 176 E C 2.157 178.695 176.600 -0.103 0.000 0.988 176 E CA 0.884 57.264 56.400 -0.034 0.000 0.811 176 E CB -0.335 29.394 29.700 0.047 0.000 0.746 176 E HN 0.492 nan 8.360 nan 0.000 0.466 177 A N 0.716 123.493 122.820 -0.072 0.000 2.167 177 A HA 0.223 4.544 4.320 0.000 0.000 0.214 177 A C 1.478 178.996 177.584 -0.110 0.000 1.151 177 A CA 0.889 52.883 52.037 -0.071 0.000 0.735 177 A CB 0.227 19.206 19.000 -0.035 0.000 0.802 177 A HN 0.163 nan 8.150 nan 0.000 0.467 178 A N 0.005 122.716 122.820 -0.183 0.000 3.297 178 A HA 0.564 4.884 4.320 0.000 0.000 0.304 178 A C -1.755 175.555 177.584 -0.456 0.000 0.963 178 A CA -0.791 51.112 52.037 -0.224 0.000 0.935 178 A CB 0.371 19.287 19.000 -0.141 0.000 1.093 178 A HN 0.158 nan 8.150 nan 0.000 0.480 179 P HA -0.102 nan 4.420 nan 0.000 0.236 179 P C 0.009 177.026 177.300 -0.472 0.000 1.172 179 P CA 0.952 63.667 63.100 -0.642 0.000 0.759 179 P CB 0.057 31.572 31.700 -0.308 0.000 0.843 180 D N -1.485 118.736 120.400 -0.299 0.000 2.395 180 D HA 0.067 4.707 4.640 0.000 0.000 0.226 180 D C -0.167 176.088 176.300 -0.076 0.000 1.146 180 D CA -0.202 53.715 54.000 -0.138 0.000 0.830 180 D CB -0.076 40.670 40.800 -0.089 0.000 0.958 180 D HN -0.030 nan 8.370 nan 0.000 0.501 181 S N 0.643 116.286 115.700 -0.094 0.000 2.585 181 S HA 0.150 4.620 4.470 0.000 0.000 0.277 181 S C 0.585 175.311 174.600 0.210 0.000 1.241 181 S CA -0.682 57.560 58.200 0.071 0.000 1.041 181 S CB 2.079 65.344 63.200 0.108 0.000 0.987 181 S HN 0.015 nan 8.310 nan 0.000 0.512 182 D N 1.086 121.568 120.400 0.136 0.000 2.323 182 D HA 0.251 4.891 4.640 0.000 0.000 0.209 182 D C 0.937 177.297 176.300 0.099 0.000 0.973 182 D CA 0.655 54.721 54.000 0.110 0.000 0.874 182 D CB 0.261 41.098 40.800 0.060 0.000 0.930 182 D HN 0.692 nan 8.370 nan 0.000 0.521 183 G N -0.511 108.364 108.800 0.125 0.000 2.349 183 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 183 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 183 G C -1.766 173.185 174.900 0.084 0.000 1.380 183 G CA -0.822 44.313 45.100 0.059 0.000 0.811 183 G HN -0.001 nan 8.290 nan 0.000 0.519 184 I N 0.057 120.646 120.570 0.032 0.000 2.582 184 I HA 0.491 4.661 4.170 0.000 0.000 0.292 184 I C -1.169 174.955 176.117 0.011 0.000 1.066 184 I CA -0.922 60.403 61.300 0.042 0.000 1.053 184 I CB 2.209 40.227 38.000 0.029 0.000 1.241 184 I HN 0.424 nan 8.210 nan 0.000 0.421 185 L N 7.002 128.234 121.223 0.015 0.000 2.298 185 L HA 0.568 4.908 4.340 0.000 0.000 0.284 185 L C -1.302 175.566 176.870 -0.003 0.000 1.013 185 L CA -0.432 54.409 54.840 0.001 0.000 0.824 185 L CB 1.435 43.493 42.059 -0.002 0.000 1.221 185 L HN 0.517 nan 8.230 nan 0.000 0.418 186 L N 5.477 126.700 121.223 -0.001 0.000 2.287 186 L HA 0.798 5.139 4.340 0.000 0.000 0.287 186 L C -0.095 176.776 176.870 0.002 0.000 1.022 186 L CA 0.394 55.236 54.840 0.004 0.000 0.814 186 L CB 1.372 43.437 42.059 0.010 0.000 1.217 186 L HN 0.853 nan 8.230 nan 0.000 0.420 190 G N -0.242 108.552 108.800 -0.009 0.000 2.698 190 G HA2 0.046 4.006 3.960 0.000 0.000 0.225 190 G HA3 0.046 4.006 3.960 0.000 0.000 0.225 190 G C 0.753 175.640 174.900 -0.022 0.000 1.345 190 G CA -0.018 45.075 45.100 -0.012 0.000 0.871 190 G HN 1.180 nan 8.290 nan 0.000 0.540 191 L N -0.665 120.545 121.223 -0.022 0.000 2.051 191 L HA 0.218 4.558 4.340 0.000 0.000 0.214 191 L C 1.029 177.871 176.870 -0.048 0.000 1.076 191 L CA 2.441 57.263 54.840 -0.031 0.000 0.758 191 L CB -0.368 41.675 42.059 -0.026 0.000 0.890 191 L HN 0.585 nan 8.230 nan 0.000 0.433 192 L N -1.912 119.283 121.223 -0.047 0.000 2.493 192 L HA 0.291 4.631 4.340 0.000 0.000 0.265 192 L C 0.425 177.263 176.870 -0.054 0.000 0.954 192 L CA 0.346 55.144 54.840 -0.070 0.000 0.844 192 L CB 1.909 43.923 42.059 -0.074 0.000 1.302 192 L HN 0.042 nan 8.230 nan 0.000 0.405 193 T N -1.538 112.978 114.554 -0.064 0.000 3.043 193 T HA 0.243 4.593 4.350 0.000 0.000 0.272 193 T C 1.331 176.011 174.700 -0.034 0.000 0.990 193 T CA -0.147 61.933 62.100 -0.034 0.000 0.897 193 T CB 0.189 69.050 68.868 -0.012 0.000 1.111 193 T HN 0.361 nan 8.240 nan 0.000 0.529 194 L N 1.135 122.300 121.223 -0.097 0.000 2.056 194 L HA -0.001 4.339 4.340 0.000 0.000 0.207 194 L C 2.250 179.160 176.870 0.066 0.000 1.078 194 L CA 1.459 56.230 54.840 -0.114 0.000 0.749 194 L CB -0.456 41.304 42.059 -0.498 0.000 0.901 194 L HN 0.187 nan 8.230 nan 0.000 0.433 195 D N 0.228 120.671 120.400 0.071 0.000 2.144 195 D HA -0.163 4.477 4.640 0.000 0.000 0.199 195 D C 2.214 178.561 176.300 0.078 0.000 0.984 195 D CA 1.390 55.465 54.000 0.125 0.000 0.834 195 D CB -0.051 40.797 40.800 0.080 0.000 0.955 195 D HN 0.293 nan 8.370 nan 0.000 0.465 196 A N 0.392 123.240 122.820 0.045 0.000 1.972 196 A HA -0.157 4.163 4.320 0.000 0.000 0.219 196 A C 2.281 179.886 177.584 0.035 0.000 1.169 196 A CA 0.870 52.925 52.037 0.030 0.000 0.635 196 A CB -0.667 18.343 19.000 0.018 0.000 0.810 196 A HN 0.217 nan 8.150 nan 0.000 0.446 197 I N 0.491 121.097 120.570 0.060 0.000 2.076 197 I HA -0.185 3.985 4.170 0.000 0.000 0.237 197 I C -0.311 175.831 176.117 0.041 0.000 1.059 197 I CA 1.774 63.109 61.300 0.058 0.000 1.317 197 I CB -1.261 36.807 38.000 0.114 0.000 1.037 197 I HN 0.239 nan 8.210 nan 0.000 0.398 198 P HA -0.199 nan 4.420 nan 0.000 0.219 198 P C 1.272 178.568 177.300 -0.006 0.000 1.146 198 P CA 1.655 64.768 63.100 0.021 0.000 0.808 198 P CB 0.033 31.738 31.700 0.009 0.000 0.779 199 E N 0.333 120.533 120.200 0.000 0.000 2.076 199 E HA -0.083 4.267 4.350 0.000 0.000 0.190 199 E C 1.977 178.561 176.600 -0.027 0.000 0.979 199 E CA 0.820 57.213 56.400 -0.012 0.000 0.807 199 E CB -1.116 28.582 29.700 -0.003 0.000 0.761 199 E HN -0.098 nan 8.360 nan 0.000 0.454 200 V N 1.327 121.224 119.914 -0.028 0.000 2.295 200 V HA -0.261 3.859 4.120 0.000 0.000 0.246 200 V C 2.164 178.204 176.094 -0.090 0.000 1.049 200 V CA 2.300 64.568 62.300 -0.054 0.000 1.024 200 V CB -0.606 31.188 31.823 -0.048 0.000 0.648 200 V HN 0.326 nan 8.190 nan 0.000 0.447 201 E N -0.249 119.904 120.200 -0.079 0.000 2.118 201 E HA -0.280 4.070 4.350 0.000 0.000 0.195 201 E C 2.428 178.975 176.600 -0.088 0.000 0.992 201 E CA 1.429 57.771 56.400 -0.096 0.000 0.804 201 E CB -0.211 29.446 29.700 -0.071 0.000 0.741 201 E HN 0.475 nan 8.360 nan 0.000 0.458 202 R N 1.059 121.521 120.500 -0.063 0.000 2.062 202 R HA -0.103 4.237 4.340 0.000 0.000 0.231 202 R C 2.301 178.566 176.300 -0.059 0.000 1.136 202 R CA 1.225 57.294 56.100 -0.053 0.000 0.948 202 R CB 0.006 30.283 30.300 -0.038 0.000 0.845 202 R HN 0.034 nan 8.270 nan 0.000 0.430 203 R N -0.200 120.264 120.500 -0.061 0.000 2.091 203 R HA -0.132 4.208 4.340 0.000 0.000 0.238 203 R C 1.921 178.169 176.300 -0.087 0.000 1.136 203 R CA 1.223 57.288 56.100 -0.059 0.000 0.959 203 R CB -0.126 30.148 30.300 -0.045 0.000 0.856 203 R HN 0.208 nan 8.270 nan 0.000 0.437 204 L N -1.793 119.335 121.223 -0.159 0.000 2.470 204 L HA 0.256 4.596 4.340 0.000 0.000 0.219 204 L C 1.254 177.966 176.870 -0.264 0.000 1.071 204 L CA 1.244 55.910 54.840 -0.291 0.000 0.850 204 L CB -0.046 41.674 42.059 -0.566 0.000 1.040 204 L HN 0.448 nan 8.230 nan 0.000 0.475 205 G N -0.196 108.496 108.800 -0.180 0.000 2.147 205 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 205 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 205 G C -0.012 174.805 174.900 -0.139 0.000 1.005 205 G CA 0.310 45.336 45.100 -0.123 0.000 0.713 205 G HN 0.168 nan 8.290 nan 0.000 0.515 206 V N 1.251 121.047 119.914 -0.197 0.000 2.851 206 V HA 0.673 4.793 4.120 0.000 0.000 0.307 206 V C -2.180 173.817 176.094 -0.163 0.000 1.129 206 V CA -1.370 60.816 62.300 -0.190 0.000 0.932 206 V CB 2.963 34.575 31.823 -0.352 0.000 1.024 206 V HN 0.138 nan 8.190 nan 0.000 0.426 207 P HA 0.400 nan 4.420 nan 0.000 0.276 207 P C -1.186 176.052 177.300 -0.103 0.000 1.244 207 P CA -0.223 62.810 63.100 -0.110 0.000 0.801 207 P CB 1.550 33.183 31.700 -0.111 0.000 1.006 208 V N 2.107 121.959 119.914 -0.104 0.000 2.495 208 V HA 0.244 4.365 4.120 0.000 0.000 0.298 208 V C 0.138 176.167 176.094 -0.109 0.000 1.031 208 V CA -0.778 61.474 62.300 -0.080 0.000 0.871 208 V CB 2.146 33.936 31.823 -0.055 0.000 0.988 208 V HN 0.242 nan 8.190 nan 0.000 0.432 209 V N 3.723 123.584 119.914 -0.088 0.000 2.370 209 V HA 0.386 4.506 4.120 0.000 0.000 0.279 209 V C 0.376 176.450 176.094 -0.033 0.000 1.029 209 V CA -0.138 62.101 62.300 -0.102 0.000 0.870 209 V CB 1.740 33.510 31.823 -0.090 0.000 0.984 209 V HN 0.869 nan 8.190 nan 0.000 0.451 210 S N 3.027 118.722 115.700 -0.008 0.000 2.438 210 S HA 0.221 4.691 4.470 0.000 0.000 0.293 210 S C 1.472 176.119 174.600 0.077 0.000 1.141 210 S CA -0.070 58.153 58.200 0.039 0.000 1.080 210 S CB 1.185 64.418 63.200 0.055 0.000 0.978 210 S HN 0.998 nan 8.310 nan 0.000 0.479 211 S N 4.237 119.985 115.700 0.079 0.000 2.374 211 S HA -0.148 4.322 4.470 0.000 0.000 0.227 211 S C 2.066 176.761 174.600 0.158 0.000 1.037 211 S CA 1.797 60.074 58.200 0.129 0.000 1.024 211 S CB -0.888 62.392 63.200 0.133 0.000 0.861 211 S HN 0.684 nan 8.310 nan 0.000 0.456 212 S N 2.826 118.609 115.700 0.139 0.000 2.345 212 S HA 0.043 4.513 4.470 0.000 0.000 0.220 212 S C -0.717 174.069 174.600 0.310 0.000 1.031 212 S CA 1.076 59.386 58.200 0.184 0.000 0.996 212 S CB -1.294 61.978 63.200 0.119 0.000 0.882 212 S HN 0.459 nan 8.310 nan 0.000 0.445 213 P HA 0.031 nan 4.420 nan 0.000 0.216 213 P C 1.416 179.051 177.300 0.558 0.000 1.150 213 P CA 1.555 64.861 63.100 0.343 0.000 0.837 213 P CB -0.370 31.510 31.700 0.301 0.000 0.786 214 A N 0.227 123.283 122.820 0.393 0.000 1.940 214 A HA -0.129 4.191 4.320 0.000 0.000 0.219 214 A C 2.552 180.425 177.584 0.482 0.000 1.176 214 A CA 2.169 54.435 52.037 0.382 0.000 0.631 214 A CB -1.953 17.153 19.000 0.177 0.000 0.814 214 A HN 0.292 nan 8.150 nan 0.000 0.446 215 G N -1.351 107.657 108.800 0.345 0.000 2.442 215 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 215 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 215 G C 1.337 176.329 174.900 0.153 0.000 1.141 215 G CA 1.135 46.353 45.100 0.196 0.000 0.763 215 G HN 0.435 nan 8.290 nan 0.000 0.554 216 F N -0.764 119.298 119.950 0.187 0.000 2.113 216 F HA 0.090 4.617 4.527 0.000 0.000 0.297 216 F C 2.388 178.351 175.800 0.271 0.000 1.103 216 F CA 0.926 59.019 58.000 0.156 0.000 1.248 216 F CB -0.742 38.352 39.000 0.157 0.000 0.999 216 F HN 0.311 nan 8.300 nan 0.000 0.475 217 W N 1.671 123.297 121.300 0.543 0.000 2.321 217 W HA -0.301 4.359 4.660 0.000 0.000 0.306 217 W C 2.104 178.765 176.519 0.236 0.000 1.217 217 W CA 2.227 59.873 57.345 0.501 0.000 1.257 217 W CB -0.538 29.268 29.460 0.578 0.000 1.145 217 W HN 0.185 nan 8.180 nan 0.000 0.509 218 D N -0.228 120.238 120.400 0.110 0.000 2.162 218 D HA -0.121 4.519 4.640 0.000 0.000 0.203 218 D C 2.227 178.410 176.300 -0.195 0.000 0.967 218 D CA 1.992 55.861 54.000 -0.219 0.000 0.840 218 D CB -0.462 40.388 40.800 0.084 0.000 0.972 218 D HN 0.119 nan 8.370 nan 0.000 0.482 219 A N -0.124 122.641 122.820 -0.092 0.000 1.929 219 A HA -0.024 4.296 4.320 0.000 0.000 0.216 219 A C 2.406 179.913 177.584 -0.128 0.000 1.176 219 A CA 1.186 53.159 52.037 -0.106 0.000 0.628 219 A CB -0.641 18.297 19.000 -0.103 0.000 0.816 219 A HN 0.218 nan 8.150 nan 0.000 0.444 220 V N -0.069 119.754 119.914 -0.152 0.000 2.358 220 V HA -0.253 3.867 4.120 0.000 0.000 0.246 220 V C 2.611 178.583 176.094 -0.204 0.000 1.047 220 V CA 2.189 64.364 62.300 -0.207 0.000 1.035 220 V CB -0.792 30.817 31.823 -0.357 0.000 0.658 220 V HN 0.526 nan 8.190 nan 0.000 0.452 221 R N -0.435 119.886 120.500 -0.299 0.000 2.094 221 R HA -0.166 4.174 4.340 0.000 0.000 0.239 221 R C 2.373 178.553 176.300 -0.201 0.000 1.137 221 R CA 1.718 57.637 56.100 -0.301 0.000 0.943 221 R CB -0.548 29.441 30.300 -0.518 0.000 0.850 221 R HN 0.382 nan 8.270 nan 0.000 0.433 222 L N 0.195 121.304 121.223 -0.191 0.000 2.079 222 L HA -0.193 4.147 4.340 0.000 0.000 0.210 222 L C 2.287 179.093 176.870 -0.106 0.000 1.081 222 L CA 1.485 56.246 54.840 -0.132 0.000 0.752 222 L CB -0.419 41.570 42.059 -0.116 0.000 0.896 222 L HN 0.308 nan 8.230 nan 0.000 0.433 223 A N -0.572 122.181 122.820 -0.112 0.000 2.067 223 A HA 0.193 4.513 4.320 0.000 0.000 0.219 223 A C 1.250 178.784 177.584 -0.083 0.000 1.158 223 A CA 1.018 52.997 52.037 -0.096 0.000 0.661 223 A CB -0.685 18.249 19.000 -0.109 0.000 0.801 223 A HN 0.614 nan 8.150 nan 0.000 0.452 224 G N -2.930 105.818 108.800 -0.087 0.000 2.828 224 G HA2 0.339 4.299 3.960 0.000 0.000 0.463 224 G HA3 0.339 4.299 3.960 0.000 0.000 0.463 224 G C 1.103 175.972 174.900 -0.053 0.000 1.394 224 G CA 0.345 45.405 45.100 -0.066 0.000 0.862 224 G HN 2.077 nan 8.290 nan 0.000 0.540 225 G N -1.260 107.518 108.800 -0.035 0.000 2.168 225 G HA2 0.355 4.315 3.960 0.000 0.000 0.257 225 G HA3 0.355 4.315 3.960 0.000 0.000 0.257 225 G C 2.060 176.954 174.900 -0.011 0.000 0.997 225 G CA 1.053 46.139 45.100 -0.023 0.000 0.708 225 G HN 3.151 nan 8.290 nan 0.000 0.520 226 G N -1.462 107.334 108.800 -0.008 0.000 2.176 226 G HA2 0.189 4.149 3.960 0.000 0.000 0.252 226 G HA3 0.189 4.149 3.960 0.000 0.000 0.252 226 G C 0.747 175.682 174.900 0.059 0.000 1.024 226 G CA 1.019 46.134 45.100 0.025 0.000 0.755 226 G HN 2.312 nan 8.290 nan 0.000 0.507 227 A N -0.234 122.619 122.820 0.056 0.000 2.498 227 A HA 0.558 4.878 4.320 0.000 0.000 0.239 227 A C 0.695 178.417 177.584 0.229 0.000 1.068 227 A CA 0.413 52.519 52.037 0.116 0.000 0.766 227 A CB 0.459 19.509 19.000 0.084 0.000 1.003 227 A HN 0.312 nan 8.150 nan 0.000 0.497 228 K N 1.004 121.555 120.400 0.251 0.000 2.203 228 K HA 0.621 4.941 4.320 0.000 0.000 0.251 228 K C 0.068 176.827 176.600 0.265 0.000 0.944 228 K CA -0.305 56.150 56.287 0.279 0.000 0.829 228 K CB 2.027 34.630 32.500 0.173 0.000 1.125 228 K HN 0.780 nan 8.250 nan 0.000 0.430 229 A N 2.464 125.372 122.820 0.147 0.000 2.332 229 A HA 0.284 4.604 4.320 0.000 0.000 0.258 229 A C 0.185 177.681 177.584 -0.146 0.000 1.087 229 A CA -0.384 51.461 52.037 -0.320 0.000 0.802 229 A CB 0.227 18.880 19.000 -0.578 0.000 1.042 229 A HN 0.654 nan 8.150 nan 0.000 0.489 230 R N 0.891 121.281 120.500 -0.184 0.000 2.678 230 R HA 0.109 4.449 4.340 0.000 0.000 0.264 230 R C -2.152 174.117 176.300 -0.052 0.000 0.995 230 R CA -0.527 55.544 56.100 -0.048 0.000 1.098 230 R CB -0.274 30.064 30.300 0.063 0.000 0.949 230 R HN 0.569 nan 8.270 nan 0.000 0.422 231 P HA 0.109 nan 4.420 nan 0.000 0.278 231 P C 0.278 177.392 177.300 -0.310 0.000 1.258 231 P CA -0.118 62.915 63.100 -0.113 0.000 0.811 231 P CB 0.891 32.548 31.700 -0.073 0.000 1.063 232 G N -0.467 108.185 108.800 -0.247 0.000 2.157 232 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 232 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 232 G C 0.084 174.739 174.900 -0.407 0.000 0.982 232 G CA -0.161 44.735 45.100 -0.340 0.000 0.650 232 G HN 0.534 nan 8.290 nan 0.000 0.527 233 Y N 1.178 121.480 120.300 0.005 0.000 2.746 233 Y HA 0.452 5.003 4.550 0.000 0.000 0.312 233 Y C 1.545 177.576 175.900 0.219 0.000 1.117 233 Y CA 0.368 58.492 58.100 0.039 0.000 1.324 233 Y CB 0.454 38.828 38.460 -0.143 0.000 1.173 233 Y HN 1.001 nan 8.280 nan 0.000 0.529 234 G N 0.292 109.223 108.800 0.219 0.000 2.661 234 G HA2 -0.236 3.724 3.960 0.000 0.000 0.685 234 G HA3 -0.236 3.724 3.960 0.000 0.000 0.685 234 G C 0.252 175.194 174.900 0.070 0.000 1.298 234 G CA -0.356 44.819 45.100 0.125 0.000 0.855 234 G HN 0.328 nan 8.290 nan 0.000 0.560 235 R N -0.407 120.063 120.500 -0.050 0.000 2.075 235 R HA -0.021 4.319 4.340 0.000 0.000 0.232 235 R C 2.799 178.980 176.300 -0.197 0.000 1.126 235 R CA 1.965 58.011 56.100 -0.091 0.000 0.963 235 R CB -0.348 29.895 30.300 -0.095 0.000 0.858 235 R HN 0.637 nan 8.270 nan 0.000 0.435 236 L N 0.940 121.906 121.223 -0.429 0.000 2.021 236 L HA -0.170 4.170 4.340 0.000 0.000 0.215 236 L C 0.444 176.908 176.870 -0.677 0.000 1.074 236 L CA 1.686 56.077 54.840 -0.748 0.000 0.760 236 L CB -0.619 40.701 42.059 -1.232 0.000 0.889 236 L HN 0.076 nan 8.230 nan 0.000 0.433 237 F N 1.569 121.440 119.950 -0.131 0.000 2.626 237 F HA 0.194 4.721 4.527 0.000 0.000 0.368 237 F C 0.735 176.581 175.800 0.077 0.000 1.227 237 F CA -0.221 57.805 58.000 0.043 0.000 1.302 237 F CB -1.639 37.399 39.000 0.064 0.000 1.733 237 F HN 0.226 nan 8.300 nan 0.000 0.672 238 D N 0.000 120.503 120.400 0.172 0.000 6.856 238 D HA 0.000 4.640 4.640 0.000 0.000 0.175 238 D CA 0.000 54.092 54.000 0.153 0.000 0.868 238 D CB 0.000 40.914 40.800 0.191 0.000 0.688 238 D HN 0.000 nan 8.370 nan 0.000 0.683