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 3fgp_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMARYDSLLQ ALGNTPLVGL QRLSPRWDDG RDGPHVRLWA KLEDRNPTGS DATA SEQUENCE IXDRPAVRMI EQAEADGLLR PGATILEPTS GNTGISLAMA ARLKGYRLIC DATA SEQUENCE VMPENTSVER RQLLELYGAQ IIFSAAEGGS NTAVATAKEL AATNPSWVML DATA SEQUENCE YQYGNPANTD SHYCGTGPEL LADLPEITHF VAGLGTTGTL MGTGRFLREH DATA SEQUENCE VANVKIVAAE PRYGEGVYAL RNMDEGFVPE LYDPEILTAR YSVGAVDAVR DATA SEQUENCE RTRELVHTEG IFAGISTGAV LHAALGVGAG ALAAGERADI ALVVADAGWK DATA SEQUENCE YLSTGAYAGS LDDAETALEG QLWA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.283 175.328 -0.075 0.000 0.993 0 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 0 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 1 M N 0.470 120.086 119.600 0.027 0.000 2.669 1 M HA 0.415 4.898 4.480 0.005 0.000 0.248 1 M C 0.666 176.908 176.300 -0.098 0.000 1.382 1 M CA 0.660 55.947 55.300 -0.020 0.000 1.158 1 M CB 1.091 33.690 32.600 -0.001 0.000 1.371 1 M HN 0.542 nan 8.290 nan 0.000 0.540 2 A N 1.239 123.961 122.820 -0.163 0.000 3.234 2 A HA 0.362 4.685 4.320 0.005 0.000 0.247 2 A C -0.296 176.999 177.584 -0.483 0.000 0.938 2 A CA -0.473 51.381 52.037 -0.305 0.000 1.039 2 A CB 0.211 19.196 19.000 -0.025 0.000 1.197 2 A HN 0.286 nan 8.150 nan 0.000 0.498 3 R N 0.660 120.819 120.500 -0.569 0.000 2.265 3 R HA 0.633 4.976 4.340 0.005 0.000 0.319 3 R C -1.674 174.263 176.300 -0.605 0.000 1.006 3 R CA -0.042 55.775 56.100 -0.472 0.000 0.880 3 R CB 0.592 30.595 30.300 -0.494 0.000 1.077 3 R HN 0.404 nan 8.270 nan 0.000 0.454 4 Y N 1.906 122.165 120.300 -0.068 0.000 2.477 4 Y HA 0.191 4.743 4.550 0.004 0.000 0.347 4 Y C 0.359 176.234 175.900 -0.041 0.000 0.981 4 Y CA -0.911 57.164 58.100 -0.042 0.000 1.033 4 Y CB 2.301 40.746 38.460 -0.026 0.000 1.245 4 Y HN 0.601 nan 8.280 nan 0.000 0.455 5 D N 0.476 120.951 120.400 0.125 0.000 2.277 5 D HA -0.020 4.623 4.640 0.005 0.000 0.208 5 D C 0.367 176.702 176.300 0.059 0.000 0.962 5 D CA 1.031 55.068 54.000 0.061 0.000 0.865 5 D CB 0.385 41.210 40.800 0.040 0.000 0.939 5 D HN 0.367 nan 8.370 nan 0.000 0.510 6 S N -0.964 114.781 115.700 0.075 0.000 2.556 6 S HA 0.249 4.721 4.470 0.005 0.000 0.271 6 S C 0.425 175.024 174.600 -0.002 0.000 1.135 6 S CA -0.813 57.406 58.200 0.032 0.000 0.858 6 S CB 1.545 64.755 63.200 0.016 0.000 1.114 6 S HN -0.096 nan 8.310 nan 0.000 0.468 7 L N 2.417 123.626 121.223 -0.024 0.000 2.127 7 L HA 0.089 4.432 4.340 0.005 0.000 0.211 7 L C 2.036 178.837 176.870 -0.115 0.000 1.089 7 L CA 1.637 56.436 54.840 -0.069 0.000 0.757 7 L CB -0.748 41.293 42.059 -0.030 0.000 0.899 7 L HN 0.855 nan 8.230 nan 0.000 0.434 8 L N -1.145 120.033 121.223 -0.074 0.000 2.187 8 L HA -0.251 4.092 4.340 0.005 0.000 0.213 8 L C 2.406 179.204 176.870 -0.120 0.000 1.100 8 L CA 1.305 56.098 54.840 -0.077 0.000 0.765 8 L CB -0.576 41.462 42.059 -0.035 0.000 0.904 8 L HN 0.480 nan 8.230 nan 0.000 0.437 9 Q N -0.243 119.466 119.800 -0.152 0.000 2.311 9 Q HA 0.032 4.375 4.340 0.005 0.000 0.203 9 Q C 1.253 176.912 176.000 -0.568 0.000 0.954 9 Q CA 0.742 56.437 55.803 -0.179 0.000 0.885 9 Q CB 0.049 28.828 28.738 0.068 0.000 0.963 9 Q HN 0.428 nan 8.270 nan 0.000 0.471 10 A N 1.477 123.837 122.820 -0.767 0.000 3.202 10 A HA 0.395 4.718 4.320 0.005 0.000 0.258 10 A C -0.423 176.949 177.584 -0.353 0.000 1.572 10 A CA -0.122 51.387 52.037 -0.881 0.000 1.241 10 A CB -0.406 18.145 19.000 -0.748 0.000 1.127 10 A HN 0.313 nan 8.150 nan 0.000 0.648 11 L N 0.044 121.120 121.223 -0.246 0.000 2.422 11 L HA 0.736 5.079 4.340 0.005 0.000 0.264 11 L C 0.399 177.220 176.870 -0.082 0.000 0.984 11 L CA 0.414 55.177 54.840 -0.128 0.000 0.819 11 L CB 1.812 43.805 42.059 -0.110 0.000 1.330 11 L HN 0.980 nan 8.230 nan 0.000 0.410 12 G N 3.047 111.818 108.800 -0.048 0.000 2.645 12 G HA2 -0.309 3.654 3.960 0.005 0.000 0.239 12 G HA3 -0.309 3.654 3.960 0.005 0.000 0.239 12 G C -0.048 174.846 174.900 -0.011 0.000 1.331 12 G CA -0.083 45.000 45.100 -0.028 0.000 0.890 12 G HN 1.179 nan 8.290 nan 0.000 0.572 13 N N -0.088 118.609 118.700 -0.006 0.000 2.714 13 N HA -0.204 4.539 4.740 0.005 0.000 0.252 13 N C 0.838 176.365 175.510 0.029 0.000 1.014 13 N CA 2.064 55.121 53.050 0.011 0.000 0.735 13 N CB -1.683 36.821 38.487 0.027 0.000 0.924 13 N HN 1.685 nan 8.380 nan 0.000 0.540 14 T N -2.030 112.544 114.554 0.033 0.000 2.882 14 T HA 0.479 4.832 4.350 0.005 0.000 0.287 14 T C -2.300 172.439 174.700 0.065 0.000 1.014 14 T CA -1.439 60.692 62.100 0.052 0.000 1.049 14 T CB 1.602 70.507 68.868 0.061 0.000 1.001 14 T HN -0.091 nan 8.240 nan 0.000 0.525 15 P HA 0.294 nan 4.420 nan 0.000 0.268 15 P C -0.947 176.424 177.300 0.117 0.000 1.205 15 P CA -0.588 62.567 63.100 0.092 0.000 0.771 15 P CB 0.295 32.050 31.700 0.092 0.000 0.858 16 L N 5.168 126.474 121.223 0.138 0.000 2.276 16 L HA 0.401 4.744 4.340 0.005 0.000 0.286 16 L C -0.641 176.411 176.870 0.303 0.000 1.024 16 L CA -0.639 54.324 54.840 0.205 0.000 0.826 16 L CB 1.124 43.277 42.059 0.157 0.000 1.211 16 L HN 0.192 nan 8.230 nan 0.000 0.422 17 V N 2.741 122.837 119.914 0.304 0.000 2.378 17 V HA 0.826 4.949 4.120 0.005 0.000 0.288 17 V C 0.595 176.806 176.094 0.196 0.000 1.016 17 V CA -0.344 62.097 62.300 0.236 0.000 0.840 17 V CB 0.835 32.723 31.823 0.108 0.000 0.994 17 V HN 0.822 nan 8.190 nan 0.000 0.431 18 G N 4.905 113.750 108.800 0.075 0.000 2.380 18 G HA2 0.437 4.400 3.960 0.005 0.000 0.242 18 G HA3 0.437 4.400 3.960 0.005 0.000 0.242 18 G C -0.306 174.251 174.900 -0.571 0.000 1.298 18 G CA -0.522 44.250 45.100 -0.546 0.000 0.878 18 G HN 0.928 nan 8.290 nan 0.000 0.542 19 L N 2.751 123.667 121.223 -0.512 0.000 2.297 19 L HA 0.238 4.581 4.340 0.005 0.000 0.277 19 L C 1.384 177.909 176.870 -0.574 0.000 1.040 19 L CA -0.396 54.198 54.840 -0.409 0.000 0.867 19 L CB 1.191 43.151 42.059 -0.166 0.000 1.244 19 L HN 0.665 nan 8.230 nan 0.000 0.433 20 Q N 1.148 120.420 119.800 -0.881 0.000 2.230 20 Q HA -0.039 4.304 4.340 0.005 0.000 0.202 20 Q C 1.734 177.538 176.000 -0.326 0.000 0.963 20 Q CA 1.127 56.386 55.803 -0.907 0.000 0.866 20 Q CB 0.266 28.353 28.738 -1.085 0.000 0.931 20 Q HN 0.587 nan 8.270 nan 0.000 0.452 21 R N -0.110 120.239 120.500 -0.251 0.000 2.090 21 R HA 0.006 4.349 4.340 0.005 0.000 0.219 21 R C 1.938 178.193 176.300 -0.075 0.000 1.100 21 R CA 0.474 56.494 56.100 -0.134 0.000 0.991 21 R CB -0.025 30.199 30.300 -0.127 0.000 0.893 21 R HN 0.100 nan 8.270 nan 0.000 0.443 22 L N 0.861 122.037 121.223 -0.078 0.000 2.418 22 L HA 0.151 4.494 4.340 0.005 0.000 0.218 22 L C 0.230 177.091 176.870 -0.016 0.000 1.125 22 L CA 1.002 55.819 54.840 -0.039 0.000 0.835 22 L CB 0.057 42.092 42.059 -0.039 0.000 0.953 22 L HN -0.118 nan 8.230 nan 0.000 0.454 23 S N 0.903 116.608 115.700 0.008 0.000 2.549 23 S HA 0.090 4.563 4.470 0.005 0.000 0.283 23 S C -1.309 173.321 174.600 0.049 0.000 1.320 23 S CA -0.761 57.474 58.200 0.058 0.000 1.058 23 S CB 0.918 64.235 63.200 0.195 0.000 0.882 23 S HN 0.154 nan 8.310 nan 0.000 0.498 24 P HA -0.109 nan 4.420 nan 0.000 0.216 24 P C 0.158 177.484 177.300 0.043 0.000 1.157 24 P CA 1.299 64.411 63.100 0.020 0.000 0.880 24 P CB 0.255 31.955 31.700 0.001 0.000 0.791 25 R N -2.307 118.233 120.500 0.067 0.000 2.549 25 R HA 0.064 4.407 4.340 0.005 0.000 0.291 25 R C 0.112 176.486 176.300 0.123 0.000 1.164 25 R CA -0.467 55.689 56.100 0.093 0.000 0.973 25 R CB 0.425 30.767 30.300 0.069 0.000 1.210 25 R HN 0.158 nan 8.270 nan 0.000 0.422 26 W N 3.819 125.093 121.300 -0.042 0.000 2.407 26 W HA -0.019 4.642 4.660 0.002 0.000 0.305 26 W C -0.511 175.982 176.519 -0.043 0.000 1.196 26 W CA 1.417 58.702 57.345 -0.100 0.000 1.311 26 W CB 0.508 29.883 29.460 -0.140 0.000 1.135 26 W HN 0.443 nan 8.180 nan 0.000 0.514 27 D N 2.029 122.510 120.400 0.136 0.000 2.198 27 D HA 0.064 4.707 4.640 0.005 0.000 0.245 27 D C -0.412 175.944 176.300 0.093 0.000 1.079 27 D CA -0.133 53.923 54.000 0.094 0.000 0.854 27 D CB 1.337 42.217 40.800 0.133 0.000 1.148 27 D HN 0.013 nan 8.370 nan 0.000 0.456 28 D N 0.658 121.120 120.400 0.103 0.000 2.399 28 D HA 0.444 5.087 4.640 0.005 0.000 0.241 28 D C 0.774 177.099 176.300 0.041 0.000 1.133 28 D CA -0.464 53.571 54.000 0.059 0.000 0.890 28 D CB 1.339 42.154 40.800 0.024 0.000 1.201 28 D HN 0.473 nan 8.370 nan 0.000 0.432 29 G N 0.562 109.376 108.800 0.023 0.000 2.619 29 G HA2 0.145 4.108 3.960 0.005 0.000 0.146 29 G HA3 0.145 4.108 3.960 0.005 0.000 0.146 29 G C 0.235 175.142 174.900 0.012 0.000 1.192 29 G CA -0.720 44.393 45.100 0.021 0.000 1.063 29 G HN 0.311 nan 8.290 nan 0.000 0.538 30 R N 0.213 120.721 120.500 0.013 0.000 2.115 30 R HA 0.185 4.527 4.340 0.005 0.000 0.226 30 R C 1.356 177.659 176.300 0.006 0.000 1.100 30 R CA 1.516 57.621 56.100 0.009 0.000 0.980 30 R CB -0.168 30.138 30.300 0.010 0.000 0.875 30 R HN 0.399 nan 8.270 nan 0.000 0.445 31 D N -0.489 119.915 120.400 0.007 0.000 2.349 31 D HA 0.206 4.848 4.640 0.005 0.000 0.214 31 D C 0.220 176.520 176.300 0.001 0.000 1.063 31 D CA 0.788 54.791 54.000 0.005 0.000 0.847 31 D CB 0.521 41.326 40.800 0.008 0.000 0.933 31 D HN 0.300 nan 8.370 nan 0.000 0.513 32 G N -0.340 108.458 108.800 -0.003 0.000 2.331 32 G HA2 -0.058 3.905 3.960 0.005 0.000 0.402 32 G HA3 -0.058 3.905 3.960 0.005 0.000 0.402 32 G C -2.738 172.146 174.900 -0.027 0.000 1.275 32 G CA -1.068 44.023 45.100 -0.015 0.000 1.003 32 G HN -0.058 nan 8.290 nan 0.000 0.500 33 P HA 0.337 nan 4.420 nan 0.000 0.269 33 P C -0.025 177.209 177.300 -0.110 0.000 1.215 33 P CA 0.059 63.080 63.100 -0.131 0.000 0.780 33 P CB 0.052 31.649 31.700 -0.171 0.000 0.898 34 H N -0.773 118.263 119.070 -0.056 0.000 2.790 34 H HA 0.348 4.906 4.556 0.003 0.000 0.358 34 H C -0.627 174.656 175.328 -0.075 0.000 1.103 34 H CA -0.653 55.342 56.048 -0.089 0.000 1.426 34 H CB -0.168 29.479 29.762 -0.191 0.000 1.424 34 H HN 0.004 nan 8.280 nan 0.000 0.599 35 V N 4.487 124.478 119.914 0.129 0.000 2.349 35 V HA 0.348 4.471 4.120 0.005 0.000 0.284 35 V C 0.105 176.228 176.094 0.048 0.000 1.014 35 V CA -0.673 61.678 62.300 0.085 0.000 0.826 35 V CB 0.468 32.303 31.823 0.021 0.000 1.009 35 V HN 0.771 nan 8.190 nan 0.000 0.431 36 R N 3.973 124.495 120.500 0.037 0.000 2.445 36 R HA 0.655 4.997 4.340 0.005 0.000 0.308 36 R C -1.423 174.888 176.300 0.019 0.000 0.961 36 R CA -0.933 55.097 56.100 -0.116 0.000 0.862 36 R CB 1.985 32.000 30.300 -0.475 0.000 1.144 36 R HN 0.394 nan 8.270 nan 0.000 0.447 37 L N 3.314 124.542 121.223 0.007 0.000 2.282 37 L HA 0.397 4.740 4.340 0.005 0.000 0.288 37 L C -1.102 175.752 176.870 -0.027 0.000 1.033 37 L CA -0.335 54.535 54.840 0.050 0.000 0.807 37 L CB 0.818 42.891 42.059 0.023 0.000 1.209 37 L HN 0.527 nan 8.230 nan 0.000 0.423 38 W N 3.159 124.549 121.300 0.150 0.000 2.600 38 W HA 0.751 5.417 4.660 0.010 0.000 0.325 38 W C -0.242 176.342 176.519 0.108 0.000 1.034 38 W CA -0.722 56.717 57.345 0.156 0.000 1.226 38 W CB 1.649 31.201 29.460 0.153 0.000 1.379 38 W HN 0.609 nan 8.180 nan 0.000 0.466 39 A N 3.361 126.353 122.820 0.287 0.000 2.274 39 A HA 0.633 4.955 4.320 0.005 0.000 0.309 39 A C -0.596 177.106 177.584 0.196 0.000 1.226 39 A CA -0.821 51.329 52.037 0.188 0.000 0.853 39 A CB 0.761 19.828 19.000 0.112 0.000 1.146 39 A HN 0.420 nan 8.150 nan 0.000 0.518 40 K N 3.380 123.886 120.400 0.177 0.000 2.268 40 K HA 0.427 4.750 4.320 0.005 0.000 0.276 40 K C -0.992 175.688 176.600 0.133 0.000 1.080 40 K CA -0.086 56.300 56.287 0.165 0.000 0.910 40 K CB -0.007 32.608 32.500 0.191 0.000 1.163 40 K HN 0.593 nan 8.250 nan 0.000 0.465 41 L N 5.318 126.612 121.223 0.119 0.000 2.375 41 L HA 0.197 4.540 4.340 0.005 0.000 0.276 41 L C 0.688 177.617 176.870 0.098 0.000 1.162 41 L CA -0.273 54.629 54.840 0.105 0.000 0.991 41 L CB 0.425 42.543 42.059 0.100 0.000 1.315 41 L HN 0.619 nan 8.230 nan 0.000 0.431 42 E N 1.288 121.549 120.200 0.103 0.000 2.511 42 E HA -0.128 4.225 4.350 0.005 0.000 0.196 42 E C 1.316 177.968 176.600 0.088 0.000 1.066 42 E CA 0.371 56.829 56.400 0.098 0.000 0.871 42 E CB 0.194 29.964 29.700 0.116 0.000 0.863 42 E HN 0.688 nan 8.360 nan 0.000 0.520 43 D N 0.056 120.513 120.400 0.094 0.000 2.348 43 D HA -0.138 4.505 4.640 0.005 0.000 0.216 43 D C 0.702 177.052 176.300 0.083 0.000 0.970 43 D CA 0.144 54.203 54.000 0.098 0.000 0.889 43 D CB -0.128 40.745 40.800 0.121 0.000 0.912 43 D HN -0.135 nan 8.370 nan 0.000 0.524 44 R N 1.226 121.771 120.500 0.074 0.000 4.860 44 R HA 0.264 4.607 4.340 0.005 0.000 0.191 44 R C -0.599 175.719 176.300 0.030 0.000 1.936 44 R CA -0.110 56.023 56.100 0.055 0.000 1.609 44 R CB -0.921 29.414 30.300 0.059 0.000 1.392 44 R HN 0.149 nan 8.270 nan 0.000 0.844 45 N N -1.409 117.305 118.700 0.024 0.000 2.416 45 N HA 0.278 5.021 4.740 0.005 0.000 0.276 45 N C -2.131 173.376 175.510 -0.006 0.000 1.261 45 N CA -1.960 51.089 53.050 -0.001 0.000 0.790 45 N CB 2.066 40.557 38.487 0.008 0.000 1.554 45 N HN -0.167 nan 8.380 nan 0.000 0.481 46 P HA -0.195 nan 4.420 nan 0.000 0.219 46 P C 1.037 178.345 177.300 0.012 0.000 1.161 46 P CA 2.529 65.618 63.100 -0.019 0.000 0.909 46 P CB 0.093 31.774 31.700 -0.033 0.000 0.793 47 T N -6.548 108.010 114.554 0.007 0.000 3.069 47 T HA 0.425 4.778 4.350 0.005 0.000 0.252 47 T C 1.219 175.936 174.700 0.029 0.000 1.053 47 T CA 0.368 62.480 62.100 0.020 0.000 0.964 47 T CB -0.276 68.568 68.868 -0.039 0.000 1.005 47 T HN 0.291 nan 8.240 nan 0.000 0.532 48 G N 0.917 109.738 108.800 0.035 0.000 2.131 48 G HA2 -0.061 3.901 3.960 0.005 0.000 0.201 48 G HA3 -0.061 3.901 3.960 0.005 0.000 0.201 48 G C 0.049 174.992 174.900 0.071 0.000 1.000 48 G CA 0.198 45.334 45.100 0.061 0.000 0.680 48 G HN 1.582 nan 8.290 nan 0.000 0.514 49 S N -1.338 114.394 115.700 0.054 0.000 2.596 49 S HA 0.770 5.243 4.470 0.005 0.000 0.270 49 S C 0.159 174.797 174.600 0.063 0.000 1.155 49 S CA -0.258 57.984 58.200 0.069 0.000 0.827 49 S CB 2.218 65.457 63.200 0.066 0.000 1.130 49 S HN 1.219 nan 8.310 nan 0.000 0.467 53 R N 1.210 121.669 120.500 -0.068 0.000 2.070 53 R HA -0.008 4.335 4.340 0.005 0.000 0.232 53 R C -0.869 175.341 176.300 -0.150 0.000 1.138 53 R CA 1.946 57.969 56.100 -0.127 0.000 0.936 53 R CB -1.071 29.110 30.300 -0.199 0.000 0.839 53 R HN 0.256 nan 8.270 nan 0.000 0.429 54 P HA -0.085 nan 4.420 nan 0.000 0.219 54 P C 0.955 178.199 177.300 -0.094 0.000 1.150 54 P CA 1.623 64.651 63.100 -0.120 0.000 0.814 54 P CB 0.037 31.696 31.700 -0.068 0.000 0.787 55 A N 0.343 123.109 122.820 -0.089 0.000 1.865 55 A HA -0.145 4.178 4.320 0.005 0.000 0.217 55 A C 2.498 180.037 177.584 -0.075 0.000 1.191 55 A CA 2.195 54.178 52.037 -0.089 0.000 0.623 55 A CB -1.689 17.257 19.000 -0.091 0.000 0.826 55 A HN 0.071 nan 8.150 nan 0.000 0.444 56 V N -0.280 119.593 119.914 -0.068 0.000 2.358 56 V HA -0.214 3.909 4.120 0.005 0.000 0.246 56 V C 2.661 178.726 176.094 -0.049 0.000 1.047 56 V CA 2.339 64.609 62.300 -0.051 0.000 1.035 56 V CB -0.796 30.997 31.823 -0.049 0.000 0.658 56 V HN 0.648 nan 8.190 nan 0.000 0.452 57 R N -0.171 120.291 120.500 -0.064 0.000 2.092 57 R HA -0.086 4.257 4.340 0.005 0.000 0.231 57 R C 2.253 178.525 176.300 -0.048 0.000 1.119 57 R CA 1.705 57.771 56.100 -0.056 0.000 0.970 57 R CB -0.361 29.895 30.300 -0.073 0.000 0.864 57 R HN 0.420 nan 8.270 nan 0.000 0.440 58 M N -0.357 119.208 119.600 -0.058 0.000 2.108 58 M HA -0.178 4.304 4.480 0.005 0.000 0.261 58 M C 2.083 178.344 176.300 -0.066 0.000 1.066 58 M CA 1.733 56.999 55.300 -0.056 0.000 1.107 58 M CB -0.268 32.292 32.600 -0.067 0.000 1.356 58 M HN 0.192 nan 8.290 nan 0.000 0.406 59 I N 0.227 120.752 120.570 -0.075 0.000 2.202 59 I HA -0.286 3.887 4.170 0.005 0.000 0.242 59 I C 2.589 178.672 176.117 -0.056 0.000 1.091 59 I CA 1.582 62.822 61.300 -0.099 0.000 1.368 59 I CB -0.578 37.376 38.000 -0.076 0.000 1.058 59 I HN 0.400 nan 8.210 nan 0.000 0.410 60 E N 0.463 120.651 120.200 -0.020 0.000 2.208 60 E HA -0.239 4.114 4.350 0.005 0.000 0.193 60 E C 2.014 178.613 176.600 -0.002 0.000 0.988 60 E CA 0.657 57.060 56.400 0.004 0.000 0.828 60 E CB -0.188 29.519 29.700 0.011 0.000 0.763 60 E HN 0.381 nan 8.360 nan 0.000 0.478 61 Q N 1.125 120.916 119.800 -0.014 0.000 2.050 61 Q HA -0.031 4.312 4.340 0.005 0.000 0.202 61 Q C 2.255 178.248 176.000 -0.013 0.000 0.980 61 Q CA 2.039 57.836 55.803 -0.010 0.000 0.840 61 Q CB -0.639 28.092 28.738 -0.011 0.000 0.898 61 Q HN 0.452 nan 8.270 nan 0.000 0.424 62 A N 0.574 123.375 122.820 -0.033 0.000 1.978 62 A HA -0.214 4.109 4.320 0.005 0.000 0.220 62 A C 1.972 179.538 177.584 -0.030 0.000 1.170 62 A CA 1.668 53.679 52.037 -0.044 0.000 0.636 62 A CB -0.389 18.557 19.000 -0.091 0.000 0.810 62 A HN 0.457 nan 8.150 nan 0.000 0.448 63 E N -0.300 119.891 120.200 -0.015 0.000 2.015 63 E HA -0.055 4.298 4.350 0.005 0.000 0.191 63 E C 2.425 179.043 176.600 0.029 0.000 0.991 63 E CA 0.867 57.286 56.400 0.030 0.000 0.802 63 E CB -0.329 29.412 29.700 0.069 0.000 0.759 63 E HN 0.579 nan 8.360 nan 0.000 0.447 64 A N 1.842 124.675 122.820 0.022 0.000 1.917 64 A HA -0.241 4.081 4.320 0.005 0.000 0.219 64 A C 1.636 179.230 177.584 0.017 0.000 1.182 64 A CA 1.966 54.015 52.037 0.020 0.000 0.633 64 A CB -0.521 18.488 19.000 0.016 0.000 0.819 64 A HN 0.113 nan 8.150 nan 0.000 0.448 65 D N -1.334 119.073 120.400 0.012 0.000 2.350 65 D HA 0.177 4.820 4.640 0.005 0.000 0.216 65 D C 1.455 177.764 176.300 0.014 0.000 0.968 65 D CA 1.282 55.289 54.000 0.011 0.000 0.894 65 D CB -0.248 40.556 40.800 0.007 0.000 0.909 65 D HN 0.687 nan 8.370 nan 0.000 0.520 66 G N 0.086 108.897 108.800 0.018 0.000 2.136 66 G HA2 -0.265 3.698 3.960 0.005 0.000 0.242 66 G HA3 -0.265 3.698 3.960 0.005 0.000 0.242 66 G C 0.915 175.830 174.900 0.025 0.000 0.989 66 G CA 0.391 45.506 45.100 0.025 0.000 0.682 66 G HN 0.233 nan 8.290 nan 0.000 0.522 67 L N -0.673 120.558 121.223 0.013 0.000 2.202 67 L HA 0.401 4.744 4.340 0.005 0.000 0.205 67 L C 1.791 178.665 176.870 0.007 0.000 1.083 67 L CA 0.876 55.722 54.840 0.010 0.000 0.790 67 L CB -1.099 40.959 42.059 -0.002 0.000 0.942 67 L HN 0.325 nan 8.230 nan 0.000 0.452 68 L N 1.740 122.954 121.223 -0.014 0.000 2.257 68 L HA 0.325 4.668 4.340 0.005 0.000 0.290 68 L C 0.188 177.129 176.870 0.119 0.000 1.044 68 L CA -0.046 54.783 54.840 -0.018 0.000 0.810 68 L CB 0.815 42.729 42.059 -0.241 0.000 1.193 68 L HN 0.153 nan 8.230 nan 0.000 0.425 69 R N 3.358 123.961 120.500 0.173 0.000 2.832 69 R HA 0.385 4.728 4.340 0.005 0.000 0.271 69 R C -1.767 174.667 176.300 0.225 0.000 0.996 69 R CA -1.839 54.361 56.100 0.167 0.000 0.977 69 R CB 1.006 31.368 30.300 0.103 0.000 1.168 69 R HN 0.240 nan 8.270 nan 0.000 0.482 70 P HA -0.234 nan 4.420 nan 0.000 0.222 70 P C 0.870 178.167 177.300 -0.005 0.000 1.157 70 P CA 1.745 64.847 63.100 0.004 0.000 0.905 70 P CB 0.081 31.776 31.700 -0.008 0.000 0.792 71 G N -2.313 106.530 108.800 0.072 0.000 3.609 71 G HA2 0.443 4.406 3.960 0.005 0.000 0.280 71 G HA3 0.443 4.406 3.960 0.005 0.000 0.280 71 G C 0.201 175.190 174.900 0.148 0.000 1.155 71 G CA 0.246 45.392 45.100 0.078 0.000 0.876 71 G HN 0.448 nan 8.290 nan 0.000 0.535 72 A N 0.452 123.414 122.820 0.236 0.000 2.304 72 A HA 0.719 5.041 4.320 0.005 0.000 0.271 72 A C 0.609 178.295 177.584 0.170 0.000 1.091 72 A CA 0.051 52.220 52.037 0.220 0.000 0.812 72 A CB 0.633 19.745 19.000 0.187 0.000 1.056 72 A HN 0.549 nan 8.150 nan 0.000 0.489 73 T N 0.072 114.638 114.554 0.020 0.000 2.797 73 T HA 0.619 4.972 4.350 0.005 0.000 0.279 73 T C -0.386 174.158 174.700 -0.260 0.000 0.991 73 T CA -0.453 61.527 62.100 -0.201 0.000 0.979 73 T CB 0.158 68.712 68.868 -0.523 0.000 0.943 73 T HN 0.396 nan 8.240 nan 0.000 0.444 74 I N 4.367 124.808 120.570 -0.216 0.000 2.395 74 I HA 0.320 4.492 4.170 0.005 0.000 0.289 74 I C -0.335 175.645 176.117 -0.228 0.000 1.023 74 I CA -0.911 60.269 61.300 -0.201 0.000 1.350 74 I CB 1.179 39.072 38.000 -0.179 0.000 1.409 74 I HN 0.364 nan 8.210 nan 0.000 0.507 75 L N 7.229 128.349 121.223 -0.172 0.000 2.325 75 L HA 0.548 4.891 4.340 0.005 0.000 0.281 75 L C -0.701 176.141 176.870 -0.047 0.000 1.004 75 L CA -0.310 54.446 54.840 -0.141 0.000 0.823 75 L CB 1.240 43.235 42.059 -0.106 0.000 1.236 75 L HN 0.536 nan 8.230 nan 0.000 0.415 76 E N 6.279 126.456 120.200 -0.038 0.000 2.263 76 E HA 0.457 4.810 4.350 0.005 0.000 0.268 76 E C -2.677 173.938 176.600 0.024 0.000 0.884 76 E CA -1.787 54.611 56.400 -0.004 0.000 0.766 76 E CB 2.724 32.392 29.700 -0.052 0.000 1.196 76 E HN 0.324 nan 8.360 nan 0.000 0.416 77 P HA 0.202 nan 4.420 nan 0.000 0.282 77 P C -0.323 177.014 177.300 0.062 0.000 1.262 77 P CA -0.114 63.048 63.100 0.103 0.000 0.773 77 P CB 1.317 33.130 31.700 0.188 0.000 0.879 78 T N 1.199 115.768 114.554 0.026 0.000 2.739 78 T HA 0.575 4.928 4.350 0.005 0.000 0.303 78 T C -1.461 173.221 174.700 -0.030 0.000 1.389 78 T CA -0.263 61.819 62.100 -0.030 0.000 1.001 78 T CB 1.066 69.886 68.868 -0.079 0.000 1.436 78 T HN 0.268 nan 8.240 nan 0.000 0.500 79 S N -0.296 115.364 115.700 -0.066 0.000 2.547 79 S HA 0.725 5.198 4.470 0.005 0.000 0.270 79 S C 0.218 174.764 174.600 -0.090 0.000 1.150 79 S CA 0.218 58.376 58.200 -0.070 0.000 0.850 79 S CB 1.257 64.412 63.200 -0.076 0.000 1.118 79 S HN 1.691 nan 8.310 nan 0.000 0.461 80 G N 3.330 112.087 108.800 -0.071 0.000 2.550 80 G HA2 -0.303 3.659 3.960 0.005 0.000 0.277 80 G HA3 -0.303 3.659 3.960 0.005 0.000 0.277 80 G C 0.524 175.386 174.900 -0.063 0.000 1.190 80 G CA 0.638 45.701 45.100 -0.062 0.000 0.971 80 G HN 0.637 nan 8.290 nan 0.000 0.559 81 N N 0.262 118.931 118.700 -0.053 0.000 2.244 81 N HA -0.053 4.689 4.740 0.005 0.000 0.183 81 N C 2.433 177.892 175.510 -0.086 0.000 1.016 81 N CA 1.946 54.968 53.050 -0.047 0.000 0.866 81 N CB -0.718 37.769 38.487 -0.000 0.000 0.980 81 N HN 0.618 nan 8.380 nan 0.000 0.430 82 T N -0.005 114.484 114.554 -0.110 0.000 2.759 82 T HA -0.093 4.260 4.350 0.005 0.000 0.269 82 T C 1.924 176.540 174.700 -0.141 0.000 1.042 82 T CA 1.370 63.387 62.100 -0.138 0.000 1.140 82 T CB -0.660 68.095 68.868 -0.190 0.000 0.864 82 T HN 0.371 nan 8.240 nan 0.000 0.455 83 G N 1.600 110.325 108.800 -0.126 0.000 2.476 83 G HA2 -0.187 3.776 3.960 0.005 0.000 0.218 83 G HA3 -0.187 3.776 3.960 0.005 0.000 0.218 83 G C 1.497 176.288 174.900 -0.182 0.000 1.164 83 G CA 0.785 45.812 45.100 -0.121 0.000 0.768 83 G HN 0.523 nan 8.290 nan 0.000 0.560 84 I N 0.815 121.263 120.570 -0.204 0.000 2.252 84 I HA -0.131 4.042 4.170 0.005 0.000 0.245 84 I C 2.994 178.881 176.117 -0.384 0.000 1.102 84 I CA 1.128 62.214 61.300 -0.356 0.000 1.385 84 I CB -0.252 37.605 38.000 -0.237 0.000 1.064 84 I HN 0.086 nan 8.210 nan 0.000 0.414 85 S N 0.936 116.502 115.700 -0.224 0.000 2.368 85 S HA -0.059 4.414 4.470 0.005 0.000 0.224 85 S C 2.037 176.536 174.600 -0.168 0.000 1.029 85 S CA 1.144 59.240 58.200 -0.173 0.000 0.988 85 S CB -0.314 62.819 63.200 -0.113 0.000 0.838 85 S HN 0.326 nan 8.310 nan 0.000 0.462 86 L N 1.021 122.147 121.223 -0.162 0.000 2.093 86 L HA -0.098 4.245 4.340 0.005 0.000 0.208 86 L C 2.788 179.580 176.870 -0.131 0.000 1.085 86 L CA 1.062 55.823 54.840 -0.131 0.000 0.755 86 L CB -0.674 41.311 42.059 -0.124 0.000 0.904 86 L HN 0.331 nan 8.230 nan 0.000 0.435 87 A N -0.198 122.504 122.820 -0.197 0.000 1.865 87 A HA -0.282 4.041 4.320 0.005 0.000 0.217 87 A C 2.325 179.829 177.584 -0.134 0.000 1.191 87 A CA 1.964 53.889 52.037 -0.186 0.000 0.623 87 A CB -0.605 18.209 19.000 -0.311 0.000 0.826 87 A HN 0.372 nan 8.150 nan 0.000 0.444 88 M N 0.179 119.624 119.600 -0.259 0.000 2.065 88 M HA -0.166 4.317 4.480 0.005 0.000 0.259 88 M C 2.251 178.548 176.300 -0.006 0.000 1.069 88 M CA 2.381 57.650 55.300 -0.051 0.000 1.110 88 M CB -1.008 31.543 32.600 -0.081 0.000 1.328 88 M HN 0.404 nan 8.290 nan 0.000 0.405 89 A N -0.043 122.752 122.820 -0.042 0.000 1.898 89 A HA 0.062 4.385 4.320 0.005 0.000 0.216 89 A C 2.379 179.985 177.584 0.036 0.000 1.181 89 A CA 2.054 54.084 52.037 -0.010 0.000 0.620 89 A CB -1.135 17.845 19.000 -0.034 0.000 0.819 89 A HN 0.663 nan 8.150 nan 0.000 0.442 90 A N 0.512 123.352 122.820 0.032 0.000 1.858 90 A HA -0.174 4.149 4.320 0.005 0.000 0.216 90 A C 2.190 179.838 177.584 0.108 0.000 1.190 90 A CA 2.194 54.291 52.037 0.102 0.000 0.617 90 A CB -0.579 18.449 19.000 0.048 0.000 0.827 90 A HN 0.620 nan 8.150 nan 0.000 0.443 91 R N 0.023 120.560 120.500 0.062 0.000 2.094 91 R HA -0.119 4.224 4.340 0.005 0.000 0.239 91 R C 1.839 178.156 176.300 0.028 0.000 1.137 91 R CA 2.238 58.367 56.100 0.048 0.000 0.943 91 R CB -0.832 29.513 30.300 0.075 0.000 0.850 91 R HN 0.441 nan 8.270 nan 0.000 0.433 92 L N -0.186 121.058 121.223 0.035 0.000 2.275 92 L HA -0.051 4.292 4.340 0.005 0.000 0.215 92 L C 2.029 178.902 176.870 0.005 0.000 1.119 92 L CA 1.124 55.974 54.840 0.017 0.000 0.790 92 L CB -0.141 41.929 42.059 0.019 0.000 0.919 92 L HN 0.189 nan 8.230 nan 0.000 0.443 93 K N -0.235 120.182 120.400 0.029 0.000 2.404 93 K HA 0.150 4.473 4.320 0.005 0.000 0.194 93 K C 1.047 177.525 176.600 -0.203 0.000 1.023 93 K CA 0.631 56.931 56.287 0.022 0.000 1.094 93 K CB 0.374 33.008 32.500 0.223 0.000 0.841 93 K HN 0.206 nan 8.250 nan 0.000 0.523 94 G N -0.131 108.560 108.800 -0.181 0.000 2.136 94 G HA2 -0.286 3.676 3.960 0.005 0.000 0.242 94 G HA3 -0.286 3.676 3.960 0.005 0.000 0.242 94 G C -0.442 174.220 174.900 -0.396 0.000 0.989 94 G CA 0.080 45.008 45.100 -0.286 0.000 0.682 94 G HN 0.263 nan 8.290 nan 0.000 0.522 95 Y N 0.109 120.397 120.300 -0.019 0.000 2.419 95 Y HA 0.665 5.217 4.550 0.004 0.000 0.328 95 Y C 1.304 177.178 175.900 -0.044 0.000 1.162 95 Y CA -1.024 57.057 58.100 -0.031 0.000 1.174 95 Y CB 0.907 39.343 38.460 -0.040 0.000 1.228 95 Y HN 0.060 nan 8.280 nan 0.000 0.473 96 R N 1.839 122.404 120.500 0.109 0.000 2.490 96 R HA 0.459 4.801 4.340 0.005 0.000 0.278 96 R C -1.371 174.905 176.300 -0.041 0.000 1.069 96 R CA -0.726 55.379 56.100 0.008 0.000 1.080 96 R CB 0.772 31.053 30.300 -0.032 0.000 1.030 96 R HN 0.456 nan 8.270 nan 0.000 0.491 97 L N 3.519 124.698 121.223 -0.074 0.000 2.386 97 L HA 0.527 4.870 4.340 0.005 0.000 0.271 97 L C -1.251 175.533 176.870 -0.144 0.000 0.993 97 L CA -0.364 54.410 54.840 -0.110 0.000 0.819 97 L CB 1.788 43.808 42.059 -0.064 0.000 1.294 97 L HN 0.529 nan 8.230 nan 0.000 0.414 98 I N 4.019 124.470 120.570 -0.198 0.000 2.436 98 I HA 0.394 4.567 4.170 0.005 0.000 0.289 98 I C -0.930 175.125 176.117 -0.104 0.000 1.010 98 I CA -0.494 60.703 61.300 -0.172 0.000 1.098 98 I CB 1.735 39.563 38.000 -0.285 0.000 1.266 98 I HN 0.523 nan 8.210 nan 0.000 0.434 99 C N 6.035 125.306 119.300 -0.048 0.000 2.303 99 C HA 0.466 4.928 4.460 0.005 0.000 0.326 99 C C 0.371 175.384 174.990 0.038 0.000 1.285 99 C CA -0.717 58.295 59.018 -0.010 0.000 1.675 99 C CB 0.915 28.655 27.740 0.001 0.000 2.289 99 C HN 0.421 nan 8.230 nan 0.000 0.512 100 V N 6.027 125.970 119.914 0.048 0.000 2.385 100 V HA 0.410 4.533 4.120 0.005 0.000 0.269 100 V C 0.145 176.290 176.094 0.085 0.000 1.043 100 V CA 0.250 62.602 62.300 0.086 0.000 0.906 100 V CB 0.467 32.337 31.823 0.079 0.000 0.995 100 V HN 0.860 nan 8.190 nan 0.000 0.467 101 M N 7.324 126.999 119.600 0.124 0.000 2.591 101 M HA 0.529 5.012 4.480 0.005 0.000 0.306 101 M C -2.758 173.508 176.300 -0.057 0.000 1.190 101 M CA -1.966 53.362 55.300 0.047 0.000 0.889 101 M CB 2.952 35.604 32.600 0.085 0.000 1.728 101 M HN 0.268 nan 8.290 nan 0.000 0.458 102 P HA 0.038 nan 4.420 nan 0.000 0.272 102 P C -0.270 176.798 177.300 -0.387 0.000 1.223 102 P CA 0.060 63.054 63.100 -0.177 0.000 0.784 102 P CB 0.269 31.892 31.700 -0.128 0.000 0.923 103 E N 1.760 121.775 120.200 -0.309 0.000 2.265 103 E HA -0.246 4.106 4.350 0.005 0.000 0.196 103 E C 1.023 177.362 176.600 -0.434 0.000 0.996 103 E CA 1.492 57.647 56.400 -0.408 0.000 0.832 103 E CB -0.843 28.783 29.700 -0.124 0.000 0.756 103 E HN 0.599 nan 8.360 nan 0.000 0.491 104 N N 0.963 119.486 118.700 -0.295 0.000 2.467 104 N HA -0.097 4.646 4.740 0.005 0.000 0.184 104 N C 0.650 176.035 175.510 -0.208 0.000 1.106 104 N CA 0.357 53.290 53.050 -0.195 0.000 0.892 104 N CB -0.001 38.421 38.487 -0.108 0.000 0.969 104 N HN -0.020 nan 8.380 nan 0.000 0.454 105 T N 1.405 115.753 114.554 -0.343 0.000 2.933 105 T HA -0.032 4.321 4.350 0.005 0.000 0.306 105 T C 0.583 175.229 174.700 -0.090 0.000 1.045 105 T CA -0.220 61.746 62.100 -0.224 0.000 1.143 105 T CB 0.344 69.059 68.868 -0.256 0.000 1.003 105 T HN 0.433 nan 8.240 nan 0.000 0.540 106 S N 3.920 119.621 115.700 0.002 0.000 2.584 106 S HA 0.114 4.587 4.470 0.005 0.000 0.270 106 S C 1.466 176.141 174.600 0.124 0.000 1.346 106 S CA -0.678 57.555 58.200 0.054 0.000 1.018 106 S CB 1.106 64.333 63.200 0.045 0.000 0.899 106 S HN 0.597 nan 8.310 nan 0.000 0.542 107 V N 1.909 121.895 119.914 0.121 0.000 2.453 107 V HA -0.072 4.051 4.120 0.005 0.000 0.247 107 V C 2.453 178.602 176.094 0.090 0.000 1.048 107 V CA 2.056 64.433 62.300 0.128 0.000 1.049 107 V CB -1.117 30.765 31.823 0.097 0.000 0.672 107 V HN 0.905 nan 8.190 nan 0.000 0.457 108 E N 0.016 120.259 120.200 0.071 0.000 2.058 108 E HA -0.248 4.105 4.350 0.005 0.000 0.194 108 E C 2.310 178.948 176.600 0.064 0.000 0.997 108 E CA 1.371 57.805 56.400 0.056 0.000 0.801 108 E CB -0.331 29.397 29.700 0.047 0.000 0.746 108 E HN 0.340 nan 8.360 nan 0.000 0.450 109 R N 0.929 121.472 120.500 0.072 0.000 2.090 109 R HA 0.009 4.352 4.340 0.005 0.000 0.228 109 R C 2.125 178.484 176.300 0.099 0.000 1.110 109 R CA 1.711 57.855 56.100 0.074 0.000 0.973 109 R CB -0.289 30.045 30.300 0.056 0.000 0.869 109 R HN 0.136 nan 8.270 nan 0.000 0.440 110 R N 0.375 120.957 120.500 0.137 0.000 2.094 110 R HA -0.201 4.142 4.340 0.005 0.000 0.239 110 R C 2.105 178.451 176.300 0.077 0.000 1.137 110 R CA 2.349 58.535 56.100 0.143 0.000 0.943 110 R CB -0.335 30.073 30.300 0.181 0.000 0.850 110 R HN 0.392 nan 8.270 nan 0.000 0.433 111 Q N 0.301 120.138 119.800 0.061 0.000 2.170 111 Q HA -0.147 4.196 4.340 0.005 0.000 0.203 111 Q C 2.243 178.273 176.000 0.050 0.000 0.976 111 Q CA 1.384 57.210 55.803 0.038 0.000 0.858 111 Q CB -0.135 28.619 28.738 0.028 0.000 0.907 111 Q HN 0.440 nan 8.270 nan 0.000 0.433 112 L N 0.492 121.759 121.223 0.074 0.000 2.017 112 L HA -0.183 4.160 4.340 0.005 0.000 0.208 112 L C 2.038 179.033 176.870 0.208 0.000 1.073 112 L CA 1.352 56.258 54.840 0.110 0.000 0.745 112 L CB -0.195 41.940 42.059 0.127 0.000 0.894 112 L HN 0.341 nan 8.230 nan 0.000 0.432 113 L N -0.581 120.749 121.223 0.178 0.000 2.141 113 L HA -0.209 4.134 4.340 0.005 0.000 0.209 113 L C 2.382 179.346 176.870 0.156 0.000 1.094 113 L CA 1.113 56.062 54.840 0.183 0.000 0.763 113 L CB -0.493 41.609 42.059 0.072 0.000 0.908 113 L HN 0.327 nan 8.230 nan 0.000 0.437 114 E N 0.113 120.367 120.200 0.090 0.000 2.150 114 E HA -0.234 4.119 4.350 0.005 0.000 0.193 114 E C 2.086 178.712 176.600 0.043 0.000 0.985 114 E CA 0.794 57.223 56.400 0.048 0.000 0.814 114 E CB -0.034 29.674 29.700 0.013 0.000 0.752 114 E HN 0.227 nan 8.360 nan 0.000 0.466 115 L N -0.058 121.185 121.223 0.034 0.000 2.093 115 L HA -0.160 4.183 4.340 0.005 0.000 0.208 115 L C 1.657 178.493 176.870 -0.058 0.000 1.085 115 L CA 1.620 56.440 54.840 -0.035 0.000 0.755 115 L CB -0.379 41.626 42.059 -0.091 0.000 0.904 115 L HN 0.128 nan 8.230 nan 0.000 0.435 116 Y N 0.108 120.398 120.300 -0.017 0.000 2.483 116 Y HA 0.084 4.637 4.550 0.004 0.000 0.291 116 Y C 2.024 177.912 175.900 -0.019 0.000 1.143 116 Y CA 1.229 59.318 58.100 -0.018 0.000 1.289 116 Y CB -0.222 38.227 38.460 -0.018 0.000 0.983 116 Y HN 0.369 nan 8.280 nan 0.000 0.556 117 G N -1.247 107.621 108.800 0.114 0.000 2.184 117 G HA2 -0.141 3.822 3.960 0.005 0.000 0.206 117 G HA3 -0.141 3.822 3.960 0.005 0.000 0.206 117 G C 0.244 175.166 174.900 0.037 0.000 0.995 117 G CA -0.298 44.836 45.100 0.056 0.000 0.651 117 G HN 0.567 nan 8.290 nan 0.000 0.511 118 A N 0.259 123.108 122.820 0.048 0.000 2.425 118 A HA 0.643 4.966 4.320 0.005 0.000 0.249 118 A C 0.554 178.133 177.584 -0.008 0.000 1.084 118 A CA 0.743 52.784 52.037 0.007 0.000 0.781 118 A CB 0.508 19.510 19.000 0.003 0.000 1.019 118 A HN 0.818 nan 8.150 nan 0.000 0.490 119 Q N 1.853 121.633 119.800 -0.033 0.000 2.279 119 Q HA 0.417 4.760 4.340 0.005 0.000 0.256 119 Q C -1.132 174.846 176.000 -0.038 0.000 0.937 119 Q CA -0.462 55.318 55.803 -0.039 0.000 0.933 119 Q CB 0.485 29.195 28.738 -0.047 0.000 1.189 119 Q HN 0.562 nan 8.270 nan 0.000 0.417 120 I N 5.914 126.458 120.570 -0.043 0.000 2.339 120 I HA 0.358 4.531 4.170 0.005 0.000 0.290 120 I C -0.144 175.932 176.117 -0.068 0.000 0.994 120 I CA -0.754 60.530 61.300 -0.026 0.000 1.191 120 I CB 1.065 39.053 38.000 -0.019 0.000 1.343 120 I HN 0.676 nan 8.210 nan 0.000 0.458 121 I N 6.177 126.761 120.570 0.023 0.000 2.362 121 I HA 0.335 4.508 4.170 0.005 0.000 0.289 121 I C -0.207 176.059 176.117 0.247 0.000 0.994 121 I CA -0.421 60.911 61.300 0.052 0.000 1.158 121 I CB 1.056 39.099 38.000 0.071 0.000 1.315 121 I HN 0.295 nan 8.210 nan 0.000 0.451 122 F N 4.538 124.497 119.950 0.016 0.000 2.438 122 F HA 0.186 4.715 4.527 0.005 0.000 0.356 122 F C 1.161 176.972 175.800 0.018 0.000 1.099 122 F CA -0.819 57.190 58.000 0.015 0.000 1.185 122 F CB 1.307 40.315 39.000 0.013 0.000 1.115 122 F HN 0.500 nan 8.300 nan 0.000 0.526 123 S N 3.152 118.964 115.700 0.187 0.000 2.580 123 S HA 0.651 5.123 4.470 0.005 0.000 0.274 123 S C -0.182 174.464 174.600 0.077 0.000 1.329 123 S CA -1.024 57.238 58.200 0.103 0.000 1.036 123 S CB 1.657 64.893 63.200 0.060 0.000 0.919 123 S HN 0.697 nan 8.310 nan 0.000 0.515 124 A N 1.556 124.413 122.820 0.062 0.000 2.293 124 A HA 0.793 5.116 4.320 0.005 0.000 0.302 124 A C 0.156 177.748 177.584 0.013 0.000 1.119 124 A CA -0.515 51.545 52.037 0.037 0.000 0.823 124 A CB 0.575 19.601 19.000 0.044 0.000 1.097 124 A HN 1.860 nan 8.150 nan 0.000 0.491 125 A N 1.976 124.794 122.820 -0.003 0.000 2.679 125 A HA 0.513 4.836 4.320 0.005 0.000 0.288 125 A C -0.438 177.140 177.584 -0.011 0.000 1.160 125 A CA -0.436 51.595 52.037 -0.009 0.000 0.763 125 A CB 0.240 19.227 19.000 -0.021 0.000 1.270 125 A HN 0.788 nan 8.150 nan 0.000 0.417 126 E N 1.605 121.802 120.200 -0.005 0.000 2.676 126 E HA 0.365 4.718 4.350 0.005 0.000 0.318 126 E C 0.439 177.033 176.600 -0.009 0.000 1.514 126 E CA 0.213 56.609 56.400 -0.005 0.000 1.667 126 E CB 0.208 29.907 29.700 -0.001 0.000 1.336 126 E HN 0.803 nan 8.360 nan 0.000 0.492 127 G N -0.366 108.426 108.800 -0.014 0.000 2.374 127 G HA2 0.361 4.324 3.960 0.005 0.000 0.298 127 G HA3 0.361 4.324 3.960 0.005 0.000 0.298 127 G C 0.488 175.374 174.900 -0.023 0.000 2.674 127 G CA -0.175 44.914 45.100 -0.018 0.000 0.775 127 G HN 0.329 nan 8.290 nan 0.000 0.437 128 G N 1.143 109.931 108.800 -0.020 0.000 2.855 128 G HA2 -0.235 3.727 3.960 0.005 0.000 0.231 128 G HA3 -0.235 3.727 3.960 0.005 0.000 0.231 128 G C 1.232 176.118 174.900 -0.023 0.000 1.242 128 G CA 2.266 47.353 45.100 -0.022 0.000 0.789 128 G HN 2.085 nan 8.290 nan 0.000 0.517 129 S N -2.151 113.531 115.700 -0.030 0.000 3.294 129 S HA 0.246 4.719 4.470 0.005 0.000 0.195 129 S C 0.187 174.760 174.600 -0.044 0.000 0.943 129 S CA 1.215 59.394 58.200 -0.035 0.000 1.266 129 S CB -0.264 62.917 63.200 -0.032 0.000 1.152 129 S HN 0.969 nan 8.310 nan 0.000 0.386 130 N N -1.004 117.670 118.700 -0.042 0.000 3.467 130 N HA 0.116 4.859 4.740 0.005 0.000 0.280 130 N C -1.309 174.182 175.510 -0.033 0.000 1.352 130 N CA 0.679 53.705 53.050 -0.039 0.000 0.801 130 N CB 0.764 39.223 38.487 -0.047 0.000 1.627 130 N HN 0.294 nan 8.380 nan 0.000 0.397 131 T N -2.404 112.139 114.554 -0.019 0.000 3.288 131 T HA 0.428 4.781 4.350 0.005 0.000 0.293 131 T C 1.158 175.864 174.700 0.009 0.000 1.008 131 T CA 0.459 62.553 62.100 -0.009 0.000 0.929 131 T CB 0.320 69.187 68.868 -0.001 0.000 1.152 131 T HN 0.540 nan 8.240 nan 0.000 0.517 132 A N 1.470 124.296 122.820 0.010 0.000 1.917 132 A HA 0.002 4.325 4.320 0.005 0.000 0.219 132 A C 2.295 179.916 177.584 0.061 0.000 1.182 132 A CA 1.956 54.016 52.037 0.037 0.000 0.633 132 A CB -1.070 17.951 19.000 0.034 0.000 0.819 132 A HN 0.442 nan 8.150 nan 0.000 0.448 133 V N -0.390 119.559 119.914 0.058 0.000 2.270 133 V HA -0.225 3.897 4.120 0.005 0.000 0.245 133 V C 3.068 179.200 176.094 0.063 0.000 1.043 133 V CA 2.017 64.376 62.300 0.098 0.000 1.014 133 V CB -1.260 30.623 31.823 0.100 0.000 0.645 133 V HN 0.629 nan 8.190 nan 0.000 0.447 134 A N -0.356 122.483 122.820 0.030 0.000 1.933 134 A HA -0.211 4.112 4.320 0.005 0.000 0.218 134 A C 2.379 179.983 177.584 0.032 0.000 1.175 134 A CA 2.440 54.488 52.037 0.018 0.000 0.628 134 A CB -0.934 18.069 19.000 0.005 0.000 0.814 134 A HN 0.524 nan 8.150 nan 0.000 0.444 135 T N 0.400 114.980 114.554 0.043 0.000 2.674 135 T HA -0.040 4.312 4.350 0.005 0.000 0.265 135 T C 2.266 177.011 174.700 0.075 0.000 1.039 135 T CA 1.704 63.839 62.100 0.057 0.000 1.150 135 T CB -0.523 68.382 68.868 0.063 0.000 0.864 135 T HN 0.599 nan 8.240 nan 0.000 0.427 136 A N 1.436 124.305 122.820 0.082 0.000 1.902 136 A HA -0.130 4.193 4.320 0.005 0.000 0.217 136 A C 2.241 179.881 177.584 0.093 0.000 1.181 136 A CA 1.950 54.044 52.037 0.095 0.000 0.623 136 A CB -0.567 18.492 19.000 0.099 0.000 0.818 136 A HN 0.454 nan 8.150 nan 0.000 0.443 137 K N -0.398 120.039 120.400 0.063 0.000 2.103 137 K HA -0.188 4.135 4.320 0.005 0.000 0.207 137 K C 1.957 178.584 176.600 0.046 0.000 1.048 137 K CA 1.782 58.089 56.287 0.033 0.000 0.930 137 K CB -0.131 32.362 32.500 -0.010 0.000 0.716 137 K HN 0.665 nan 8.250 nan 0.000 0.444 138 E N 0.221 120.451 120.200 0.050 0.000 2.072 138 E HA -0.152 4.201 4.350 0.005 0.000 0.190 138 E C 2.028 178.671 176.600 0.070 0.000 0.982 138 E CA 0.900 57.327 56.400 0.045 0.000 0.803 138 E CB 0.020 29.742 29.700 0.037 0.000 0.755 138 E HN 0.213 nan 8.360 nan 0.000 0.453 139 L N 0.724 122.020 121.223 0.123 0.000 2.017 139 L HA -0.203 4.140 4.340 0.005 0.000 0.208 139 L C 2.585 179.628 176.870 0.287 0.000 1.073 139 L CA 1.222 56.191 54.840 0.215 0.000 0.745 139 L CB -0.476 41.764 42.059 0.302 0.000 0.894 139 L HN 0.144 nan 8.230 nan 0.000 0.432 140 A N -0.031 122.952 122.820 0.273 0.000 1.948 140 A HA -0.233 4.090 4.320 0.005 0.000 0.220 140 A C 2.388 180.061 177.584 0.149 0.000 1.177 140 A CA 1.807 54.009 52.037 0.275 0.000 0.636 140 A CB -0.823 18.276 19.000 0.165 0.000 0.815 140 A HN 0.431 nan 8.150 nan 0.000 0.449 141 A N -1.843 121.021 122.820 0.074 0.000 2.216 141 A HA 0.026 4.349 4.320 0.005 0.000 0.214 141 A C 2.053 179.618 177.584 -0.032 0.000 1.160 141 A CA 1.846 53.894 52.037 0.018 0.000 0.725 141 A CB -0.862 18.143 19.000 0.008 0.000 0.784 141 A HN 0.412 nan 8.150 nan 0.000 0.472 142 T N -0.809 113.699 114.554 -0.076 0.000 3.043 142 T HA 0.075 4.428 4.350 0.005 0.000 0.263 142 T C 0.480 175.008 174.700 -0.287 0.000 1.094 142 T CA 0.718 62.701 62.100 -0.195 0.000 1.127 142 T CB -0.335 68.360 68.868 -0.289 0.000 0.905 142 T HN 0.690 nan 8.240 nan 0.000 0.490 143 N N -0.261 118.271 118.700 -0.279 0.000 2.455 143 N HA 0.252 4.995 4.740 0.005 0.000 0.285 143 N C -2.663 172.810 175.510 -0.063 0.000 1.080 143 N CA -1.445 51.424 53.050 -0.301 0.000 0.932 143 N CB 2.112 40.117 38.487 -0.804 0.000 1.610 143 N HN -0.229 nan 8.380 nan 0.000 0.493 144 P HA -0.067 nan 4.420 nan 0.000 0.223 144 P C 0.791 178.149 177.300 0.097 0.000 1.151 144 P CA 0.812 63.935 63.100 0.039 0.000 0.787 144 P CB 0.160 31.871 31.700 0.018 0.000 0.788 145 S N -3.509 112.272 115.700 0.135 0.000 2.631 145 S HA 0.014 4.487 4.470 0.005 0.000 0.217 145 S C -0.018 174.808 174.600 0.375 0.000 0.958 145 S CA -0.471 57.855 58.200 0.211 0.000 0.920 145 S CB -0.778 62.543 63.200 0.202 0.000 0.776 145 S HN 0.005 nan 8.310 nan 0.000 0.517 146 W N 1.991 123.298 121.300 0.012 0.000 2.314 146 W HA 0.604 5.267 4.660 0.005 0.000 0.310 146 W C -0.911 175.607 176.519 -0.002 0.000 1.075 146 W CA -1.463 55.887 57.345 0.008 0.000 1.253 146 W CB 1.006 30.472 29.460 0.010 0.000 1.238 146 W HN -0.138 nan 8.180 nan 0.000 0.440 147 V N 5.571 125.551 119.914 0.110 0.000 2.487 147 V HA 0.369 4.492 4.120 0.005 0.000 0.298 147 V C -0.012 176.088 176.094 0.010 0.000 1.028 147 V CA -1.190 61.138 62.300 0.047 0.000 0.860 147 V CB 1.603 33.420 31.823 -0.010 0.000 0.991 147 V HN 0.496 nan 8.190 nan 0.000 0.427 148 M N 4.376 123.999 119.600 0.039 0.000 2.084 148 M HA 0.328 4.811 4.480 0.005 0.000 0.351 148 M C 0.142 176.477 176.300 0.058 0.000 1.240 148 M CA -0.572 54.756 55.300 0.047 0.000 1.083 148 M CB 1.030 33.673 32.600 0.072 0.000 1.593 148 M HN 0.573 nan 8.290 nan 0.000 0.463 149 L N 5.618 126.864 121.223 0.038 0.000 2.072 149 L HA 0.003 4.346 4.340 0.005 0.000 0.205 149 L C 0.255 177.208 176.870 0.138 0.000 1.079 149 L CA 1.304 56.165 54.840 0.036 0.000 0.752 149 L CB -1.077 40.961 42.059 -0.036 0.000 0.906 149 L HN 0.827 nan 8.230 nan 0.000 0.436 150 Y N 0.443 120.728 120.300 -0.026 0.000 2.947 150 Y HA -0.314 4.239 4.550 0.005 0.000 0.124 150 Y C 1.546 177.428 175.900 -0.031 0.000 1.908 150 Y CA 0.737 58.846 58.100 0.014 0.000 0.975 150 Y CB -1.342 37.159 38.460 0.070 0.000 1.591 150 Y HN 0.415 nan 8.280 nan 0.000 0.340 151 Q N 1.765 121.339 119.800 -0.376 0.000 2.226 151 Q HA -0.197 4.146 4.340 0.005 0.000 0.204 151 Q C 1.216 176.927 176.000 -0.480 0.000 0.975 151 Q CA 1.947 57.503 55.803 -0.411 0.000 0.866 151 Q CB -0.097 28.359 28.738 -0.471 0.000 0.915 151 Q HN 0.839 nan 8.270 nan 0.000 0.440 152 Y N -1.519 118.419 120.300 -0.603 0.000 2.333 152 Y HA -0.043 4.510 4.550 0.005 0.000 0.290 152 Y C 2.067 177.833 175.900 -0.224 0.000 1.144 152 Y CA 1.281 59.080 58.100 -0.502 0.000 1.228 152 Y CB -0.043 37.979 38.460 -0.729 0.000 0.985 152 Y HN 0.213 nan 8.280 nan 0.000 0.542 153 G N -1.721 107.029 108.800 -0.084 0.000 3.342 153 G HA2 -0.020 3.943 3.960 0.005 0.000 0.252 153 G HA3 -0.020 3.943 3.960 0.005 0.000 0.252 153 G C -0.169 174.840 174.900 0.182 0.000 1.011 153 G CA -0.338 44.894 45.100 0.220 0.000 0.869 153 G HN 0.033 nan 8.290 nan 0.000 0.514 154 N N 1.497 120.253 118.700 0.093 0.000 2.411 154 N HA 0.233 4.976 4.740 0.005 0.000 0.259 154 N C -1.581 173.959 175.510 0.050 0.000 1.103 154 N CA -1.836 51.260 53.050 0.076 0.000 0.954 154 N CB 2.210 40.718 38.487 0.036 0.000 1.085 154 N HN -0.159 nan 8.380 nan 0.000 0.485 155 P HA -0.117 nan 4.420 nan 0.000 0.218 155 P C 0.728 178.042 177.300 0.023 0.000 1.146 155 P CA 1.134 64.255 63.100 0.036 0.000 0.813 155 P CB 0.230 31.944 31.700 0.024 0.000 0.778 156 A N -0.488 122.339 122.820 0.012 0.000 2.019 156 A HA -0.246 4.077 4.320 0.005 0.000 0.219 156 A C 2.274 179.850 177.584 -0.012 0.000 1.164 156 A CA 1.730 53.764 52.037 -0.004 0.000 0.644 156 A CB -1.445 17.545 19.000 -0.015 0.000 0.805 156 A HN 0.161 nan 8.150 nan 0.000 0.449 157 N N 0.404 119.104 118.700 0.001 0.000 2.006 157 N HA -0.187 4.555 4.740 0.005 0.000 0.196 157 N C 2.036 177.604 175.510 0.097 0.000 1.057 157 N CA 2.984 56.046 53.050 0.021 0.000 0.853 157 N CB -0.898 37.601 38.487 0.019 0.000 1.051 157 N HN 0.464 nan 8.380 nan 0.000 0.423 158 T N -0.905 113.725 114.554 0.126 0.000 2.833 158 T HA -0.096 4.256 4.350 0.005 0.000 0.269 158 T C 1.171 175.964 174.700 0.154 0.000 1.054 158 T CA 1.600 63.811 62.100 0.186 0.000 1.135 158 T CB -0.396 68.555 68.868 0.138 0.000 0.869 158 T HN 0.122 nan 8.240 nan 0.000 0.466 159 D N 1.529 121.974 120.400 0.075 0.000 2.178 159 D HA -0.077 4.566 4.640 0.005 0.000 0.201 159 D C 2.579 178.904 176.300 0.042 0.000 0.980 159 D CA 1.588 55.633 54.000 0.075 0.000 0.842 159 D CB -0.534 40.285 40.800 0.032 0.000 0.948 159 D HN 0.697 nan 8.370 nan 0.000 0.472 160 S N -0.030 115.627 115.700 -0.072 0.000 2.419 160 S HA -0.198 4.275 4.470 0.005 0.000 0.235 160 S C 1.694 176.120 174.600 -0.289 0.000 1.019 160 S CA 0.955 59.028 58.200 -0.212 0.000 0.982 160 S CB -0.451 62.551 63.200 -0.330 0.000 0.789 160 S HN 0.377 nan 8.310 nan 0.000 0.490 161 H N -1.118 117.967 119.070 0.026 0.000 2.486 161 H HA 0.140 4.698 4.556 0.004 0.000 0.287 161 H C 1.843 177.150 175.328 -0.035 0.000 1.010 161 H CA 1.113 57.158 56.048 -0.004 0.000 1.324 161 H CB -0.577 29.209 29.762 0.040 0.000 1.446 161 H HN 0.586 nan 8.280 nan 0.000 0.537 162 Y N 1.171 121.491 120.300 0.034 0.000 2.224 162 Y HA -0.202 4.353 4.550 0.008 0.000 0.289 162 Y C 2.184 177.978 175.900 -0.177 0.000 1.146 162 Y CA 1.343 59.438 58.100 -0.008 0.000 1.182 162 Y CB -0.248 38.253 38.460 0.069 0.000 0.983 162 Y HN 0.084 nan 8.280 nan 0.000 0.524 163 C N -0.550 118.711 119.300 -0.066 0.000 2.634 163 C HA 0.373 4.836 4.460 0.005 0.000 0.268 163 C C 2.274 177.114 174.990 -0.251 0.000 1.322 163 C CA 0.559 59.473 59.018 -0.172 0.000 1.737 163 C CB -0.730 26.998 27.740 -0.020 0.000 1.976 163 C HN 0.749 nan 8.230 nan 0.000 0.547 164 G N 0.503 109.168 108.800 -0.226 0.000 2.478 164 G HA2 0.107 4.070 3.960 0.005 0.000 0.211 164 G HA3 0.107 4.070 3.960 0.005 0.000 0.211 164 G C 1.404 176.184 174.900 -0.200 0.000 1.726 164 G CA 0.986 45.971 45.100 -0.192 0.000 0.725 164 G HN 0.238 nan 8.290 nan 0.000 0.654 165 T N 1.515 116.012 114.554 -0.095 0.000 2.624 165 T HA -0.150 4.203 4.350 0.005 0.000 0.268 165 T C 2.358 176.946 174.700 -0.187 0.000 1.041 165 T CA 2.076 64.154 62.100 -0.036 0.000 1.159 165 T CB -0.896 68.077 68.868 0.175 0.000 0.863 165 T HN 0.407 nan 8.240 nan 0.000 0.434 166 G N 2.484 111.093 108.800 -0.320 0.000 2.511 166 G HA2 -0.163 3.800 3.960 0.005 0.000 0.216 166 G HA3 -0.163 3.800 3.960 0.005 0.000 0.216 166 G C -0.646 173.861 174.900 -0.656 0.000 1.218 166 G CA 0.876 45.698 45.100 -0.464 0.000 0.788 166 G HN 0.408 nan 8.290 nan 0.000 0.560 167 P HA -0.040 nan 4.420 nan 0.000 0.216 167 P C 1.613 178.728 177.300 -0.308 0.000 1.150 167 P CA 1.379 64.005 63.100 -0.790 0.000 0.837 167 P CB -0.011 31.241 31.700 -0.747 0.000 0.786 168 E N -0.947 119.099 120.200 -0.257 0.000 2.051 168 E HA -0.157 4.196 4.350 0.005 0.000 0.192 168 E C 1.872 178.417 176.600 -0.092 0.000 0.991 168 E CA 0.893 57.213 56.400 -0.134 0.000 0.799 168 E CB -0.643 29.000 29.700 -0.094 0.000 0.748 168 E HN 0.086 nan 8.360 nan 0.000 0.449 169 L N 0.594 121.762 121.223 -0.092 0.000 1.971 169 L HA -0.222 4.120 4.340 0.005 0.000 0.215 169 L C 2.382 179.217 176.870 -0.057 0.000 1.072 169 L CA 1.379 56.188 54.840 -0.052 0.000 0.758 169 L CB -0.853 41.179 42.059 -0.046 0.000 0.889 169 L HN 0.202 nan 8.230 nan 0.000 0.433 170 L N -0.716 120.491 121.223 -0.026 0.000 2.191 170 L HA -0.096 4.247 4.340 0.005 0.000 0.212 170 L C 2.379 179.222 176.870 -0.044 0.000 1.103 170 L CA 1.828 56.663 54.840 -0.007 0.000 0.769 170 L CB -0.854 41.258 42.059 0.089 0.000 0.908 170 L HN 0.211 nan 8.230 nan 0.000 0.438 171 A N -0.978 121.808 122.820 -0.056 0.000 1.897 171 A HA -0.144 4.179 4.320 0.005 0.000 0.215 171 A C 1.926 179.468 177.584 -0.070 0.000 1.181 171 A CA 1.705 53.707 52.037 -0.057 0.000 0.620 171 A CB -0.548 18.418 19.000 -0.057 0.000 0.821 171 A HN 0.489 nan 8.150 nan 0.000 0.443 172 D N -1.258 119.090 120.400 -0.088 0.000 2.249 172 D HA 0.091 4.733 4.640 0.005 0.000 0.205 172 D C 0.517 176.677 176.300 -0.232 0.000 0.962 172 D CA 0.601 54.526 54.000 -0.124 0.000 0.860 172 D CB 0.235 40.975 40.800 -0.101 0.000 0.955 172 D HN 0.315 nan 8.370 nan 0.000 0.505 173 L N 1.106 122.193 121.223 -0.226 0.000 2.594 173 L HA 0.225 4.568 4.340 0.005 0.000 0.245 173 L C -2.066 174.707 176.870 -0.162 0.000 1.460 173 L CA -1.531 53.127 54.840 -0.305 0.000 0.865 173 L CB 1.862 43.689 42.059 -0.387 0.000 1.131 173 L HN -0.242 nan 8.230 nan 0.000 0.506 174 P HA -0.149 nan 4.420 nan 0.000 0.221 174 P C 0.411 177.680 177.300 -0.052 0.000 1.145 174 P CA 1.139 64.198 63.100 -0.067 0.000 0.795 174 P CB 0.318 31.986 31.700 -0.052 0.000 0.775 175 E N -1.087 119.074 120.200 -0.066 0.000 2.437 175 E HA 0.115 4.468 4.350 0.005 0.000 0.189 175 E C 0.791 177.390 176.600 -0.002 0.000 1.054 175 E CA -0.361 56.026 56.400 -0.022 0.000 0.874 175 E CB -0.652 29.051 29.700 0.004 0.000 1.011 175 E HN 0.273 nan 8.360 nan 0.000 0.474 176 I N 2.089 122.645 120.570 -0.023 0.000 2.845 176 I HA -0.165 4.008 4.170 0.005 0.000 0.296 176 I C 0.888 177.041 176.117 0.061 0.000 1.216 176 I CA 0.936 62.252 61.300 0.027 0.000 1.438 176 I CB 0.873 38.889 38.000 0.027 0.000 1.342 176 I HN 0.250 nan 8.210 nan 0.000 0.577 177 T N 2.169 116.802 114.554 0.131 0.000 2.964 177 T HA 0.255 4.607 4.350 0.005 0.000 0.249 177 T C 0.142 174.788 174.700 -0.091 0.000 1.000 177 T CA -0.092 62.051 62.100 0.071 0.000 0.992 177 T CB 0.030 69.032 68.868 0.224 0.000 1.087 177 T HN 0.690 nan 8.240 nan 0.000 0.489 178 H N -0.305 118.833 119.070 0.113 0.000 2.930 178 H HA 0.644 5.202 4.556 0.004 0.000 0.371 178 H C -2.078 173.376 175.328 0.211 0.000 1.169 178 H CA -1.123 55.003 56.048 0.130 0.000 1.157 178 H CB 1.803 31.614 29.762 0.081 0.000 1.789 178 H HN 0.212 nan 8.280 nan 0.000 0.547 179 F N 2.775 122.820 119.950 0.159 0.000 2.507 179 F HA 0.626 5.157 4.527 0.005 0.000 0.328 179 F C -1.596 174.267 175.800 0.105 0.000 1.136 179 F CA -0.750 57.321 58.000 0.119 0.000 0.930 179 F CB 1.067 40.123 39.000 0.093 0.000 1.166 179 F HN 0.307 nan 8.300 nan 0.000 0.436 180 V N 5.619 125.184 119.914 -0.582 0.000 2.487 180 V HA 0.943 5.066 4.120 0.005 0.000 0.298 180 V C -0.389 175.276 176.094 -0.716 0.000 1.028 180 V CA -0.394 61.614 62.300 -0.487 0.000 0.860 180 V CB 0.875 32.551 31.823 -0.244 0.000 0.991 180 V HN 1.073 nan 8.190 nan 0.000 0.427 181 A N 3.117 125.635 122.820 -0.503 0.000 2.609 181 A HA 0.899 5.222 4.320 0.005 0.000 0.291 181 A C 0.039 177.556 177.584 -0.112 0.000 1.096 181 A CA -0.177 51.669 52.037 -0.318 0.000 0.684 181 A CB 1.451 20.260 19.000 -0.320 0.000 1.282 181 A HN 1.203 nan 8.150 nan 0.000 0.412 182 G N -0.479 108.297 108.800 -0.039 0.000 2.491 182 G HA2 0.479 4.442 3.960 0.005 0.000 0.242 182 G HA3 0.479 4.442 3.960 0.005 0.000 0.242 182 G C -0.382 174.586 174.900 0.114 0.000 1.266 182 G CA -0.181 44.933 45.100 0.023 0.000 0.844 182 G HN 1.041 nan 8.290 nan 0.000 0.571 183 L N 3.119 124.431 121.223 0.148 0.000 2.277 183 L HA 0.632 4.975 4.340 0.005 0.000 0.284 183 L C 0.812 177.893 176.870 0.351 0.000 1.028 183 L CA -0.187 54.776 54.840 0.205 0.000 0.835 183 L CB 0.997 43.141 42.059 0.141 0.000 1.215 183 L HN 0.690 nan 8.230 nan 0.000 0.425 184 G N 0.851 109.841 108.800 0.316 0.000 2.542 184 G HA2 0.018 3.981 3.960 0.005 0.000 0.208 184 G HA3 0.018 3.981 3.960 0.005 0.000 0.208 184 G C 0.963 176.061 174.900 0.330 0.000 1.976 184 G CA 0.750 46.025 45.100 0.292 0.000 0.722 184 G HN 0.505 nan 8.290 nan 0.000 0.798 185 T N -1.037 113.644 114.554 0.212 0.000 2.962 185 T HA 0.010 4.363 4.350 0.005 0.000 0.270 185 T C 1.767 176.628 174.700 0.268 0.000 1.088 185 T CA 2.873 65.119 62.100 0.244 0.000 1.127 185 T CB -0.610 68.283 68.868 0.042 0.000 0.883 185 T HN 1.864 nan 8.240 nan 0.000 0.493 186 T N -3.250 111.440 114.554 0.226 0.000 5.686 186 T HA -0.212 4.141 4.350 0.005 0.000 0.270 186 T C 1.788 176.589 174.700 0.169 0.000 2.206 186 T CA 1.268 63.500 62.100 0.220 0.000 3.748 186 T CB -2.360 66.686 68.868 0.297 0.000 0.697 186 T HN 0.844 nan 8.240 nan 0.000 1.085 187 G N 1.112 109.999 108.800 0.146 0.000 2.476 187 G HA2 -0.144 3.819 3.960 0.005 0.000 0.218 187 G HA3 -0.144 3.819 3.960 0.005 0.000 0.218 187 G C 1.484 176.418 174.900 0.056 0.000 1.164 187 G CA 1.922 47.121 45.100 0.165 0.000 0.768 187 G HN 0.744 nan 8.290 nan 0.000 0.560 188 T N 1.193 115.623 114.554 -0.206 0.000 2.708 188 T HA -0.040 4.313 4.350 0.005 0.000 0.266 188 T C 2.448 177.130 174.700 -0.030 0.000 1.037 188 T CA 1.106 62.870 62.100 -0.560 0.000 1.146 188 T CB -0.229 68.448 68.868 -0.319 0.000 0.865 188 T HN 0.147 nan 8.240 nan 0.000 0.435 189 L N 0.153 121.458 121.223 0.137 0.000 2.027 189 L HA -0.056 4.287 4.340 0.005 0.000 0.206 189 L C 2.760 179.745 176.870 0.192 0.000 1.074 189 L CA 0.911 55.907 54.840 0.260 0.000 0.745 189 L CB -0.441 41.758 42.059 0.232 0.000 0.898 189 L HN 0.230 nan 8.230 nan 0.000 0.433 190 M N -0.694 118.996 119.600 0.150 0.000 2.175 190 M HA -0.069 4.414 4.480 0.005 0.000 0.264 190 M C 2.270 178.655 176.300 0.141 0.000 1.063 190 M CA 1.777 57.148 55.300 0.119 0.000 1.119 190 M CB -1.648 31.011 32.600 0.098 0.000 1.377 190 M HN 0.299 nan 8.290 nan 0.000 0.415 191 G N -0.513 108.392 108.800 0.174 0.000 2.417 191 G HA2 -0.105 3.858 3.960 0.005 0.000 0.212 191 G HA3 -0.105 3.858 3.960 0.005 0.000 0.212 191 G C 1.503 176.552 174.900 0.248 0.000 1.187 191 G CA 1.007 46.262 45.100 0.259 0.000 0.804 191 G HN 0.395 nan 8.290 nan 0.000 0.534 192 T N 1.238 115.850 114.554 0.097 0.000 2.708 192 T HA -0.046 4.306 4.350 0.005 0.000 0.266 192 T C 2.488 177.140 174.700 -0.079 0.000 1.037 192 T CA 1.462 63.489 62.100 -0.122 0.000 1.146 192 T CB -0.636 67.907 68.868 -0.541 0.000 0.865 192 T HN 0.325 nan 8.240 nan 0.000 0.435 193 G N 1.183 109.986 108.800 0.005 0.000 2.418 193 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 193 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 193 G C 1.622 176.592 174.900 0.117 0.000 1.158 193 G CA 0.555 45.703 45.100 0.080 0.000 0.771 193 G HN 0.374 nan 8.290 nan 0.000 0.545 194 R N -0.723 119.884 120.500 0.178 0.000 2.081 194 R HA -0.071 4.272 4.340 0.005 0.000 0.235 194 R C 2.291 178.764 176.300 0.289 0.000 1.131 194 R CA 1.391 57.617 56.100 0.209 0.000 0.960 194 R CB -0.452 29.984 30.300 0.226 0.000 0.856 194 R HN 0.400 nan 8.270 nan 0.000 0.436 195 F N 1.175 121.255 119.950 0.217 0.000 2.102 195 F HA -0.169 4.358 4.527 0.000 0.000 0.298 195 F C 1.857 177.717 175.800 0.100 0.000 1.105 195 F CA 1.448 59.477 58.000 0.049 0.000 1.239 195 F CB -0.196 38.614 39.000 -0.317 0.000 0.991 195 F HN -0.027 nan 8.300 nan 0.000 0.474 196 L N -0.228 121.026 121.223 0.053 0.000 2.156 196 L HA -0.124 4.219 4.340 0.005 0.000 0.208 196 L C 2.555 179.390 176.870 -0.058 0.000 1.095 196 L CA 1.090 55.910 54.840 -0.032 0.000 0.770 196 L CB -0.515 41.548 42.059 0.007 0.000 0.914 196 L HN 0.034 nan 8.230 nan 0.000 0.439 197 R N -0.054 120.431 120.500 -0.025 0.000 2.148 197 R HA -0.122 4.221 4.340 0.005 0.000 0.223 197 R C 1.941 178.184 176.300 -0.094 0.000 1.088 197 R CA 0.922 57.000 56.100 -0.037 0.000 0.985 197 R CB -0.082 30.216 30.300 -0.004 0.000 0.880 197 R HN 0.416 nan 8.270 nan 0.000 0.451 198 E N -1.009 119.106 120.200 -0.143 0.000 2.347 198 E HA -0.131 4.222 4.350 0.005 0.000 0.196 198 E C 0.808 177.084 176.600 -0.541 0.000 1.008 198 E CA 0.898 57.119 56.400 -0.299 0.000 0.852 198 E CB 0.192 29.710 29.700 -0.304 0.000 0.783 198 E HN 0.528 nan 8.360 nan 0.000 0.505 199 H N -1.783 117.100 119.070 -0.311 0.000 3.017 199 H HA 0.179 4.738 4.556 0.005 0.000 0.255 199 H C -0.439 174.783 175.328 -0.177 0.000 0.990 199 H CA -0.021 55.852 56.048 -0.291 0.000 1.205 199 H CB 1.226 30.702 29.762 -0.476 0.000 1.460 199 H HN -0.165 nan 8.280 nan 0.000 0.478 200 V N 1.264 121.148 119.914 -0.049 0.000 2.407 200 V HA 0.400 4.523 4.120 0.005 0.000 0.291 200 V C 0.961 177.026 176.094 -0.049 0.000 1.018 200 V CA -0.148 62.129 62.300 -0.039 0.000 0.842 200 V CB 1.372 33.180 31.823 -0.025 0.000 0.996 200 V HN 0.408 nan 8.190 nan 0.000 0.426 201 A N 4.683 127.475 122.820 -0.047 0.000 1.908 201 A HA -0.134 4.189 4.320 0.005 0.000 0.218 201 A C 1.081 178.639 177.584 -0.043 0.000 1.181 201 A CA 2.300 54.308 52.037 -0.048 0.000 0.627 201 A CB -0.383 18.592 19.000 -0.041 0.000 0.818 201 A HN 1.100 nan 8.150 nan 0.000 0.445 202 N N -1.886 116.789 118.700 -0.043 0.000 2.646 202 N HA 0.316 5.059 4.740 0.005 0.000 0.296 202 N C -0.745 174.724 175.510 -0.068 0.000 1.886 202 N CA -0.191 52.831 53.050 -0.045 0.000 0.855 202 N CB -0.019 38.445 38.487 -0.038 0.000 1.336 202 N HN 0.109 nan 8.380 nan 0.000 0.496 203 V N 0.499 120.377 119.914 -0.059 0.000 2.901 203 V HA 0.116 4.239 4.120 0.005 0.000 0.307 203 V C -0.080 175.973 176.094 -0.069 0.000 1.084 203 V CA 0.382 62.639 62.300 -0.071 0.000 1.184 203 V CB 0.441 32.255 31.823 -0.015 0.000 0.941 203 V HN 0.354 nan 8.190 nan 0.000 0.493 204 K N 6.239 126.562 120.400 -0.128 0.000 2.159 204 K HA 0.602 4.925 4.320 0.005 0.000 0.266 204 K C -0.775 175.881 176.600 0.095 0.000 0.975 204 K CA -0.311 55.945 56.287 -0.051 0.000 0.865 204 K CB 1.315 33.726 32.500 -0.149 0.000 1.087 204 K HN 0.473 nan 8.250 nan 0.000 0.446 205 I N 3.564 124.218 120.570 0.139 0.000 2.382 205 I HA 0.272 4.445 4.170 0.005 0.000 0.285 205 I C -0.737 175.490 176.117 0.184 0.000 1.007 205 I CA -0.858 60.576 61.300 0.223 0.000 1.142 205 I CB 1.230 39.364 38.000 0.222 0.000 1.289 205 I HN 0.183 nan 8.210 nan 0.000 0.453 206 V N 5.639 125.643 119.914 0.151 0.000 2.357 206 V HA 0.587 4.710 4.120 0.005 0.000 0.284 206 V C 0.631 176.766 176.094 0.070 0.000 1.018 206 V CA -0.826 61.546 62.300 0.121 0.000 0.841 206 V CB 1.602 33.471 31.823 0.076 0.000 0.991 206 V HN 0.824 nan 8.190 nan 0.000 0.437 207 A N 4.295 127.187 122.820 0.120 0.000 2.362 207 A HA 0.752 5.075 4.320 0.005 0.000 0.276 207 A C 0.497 178.130 177.584 0.081 0.000 1.153 207 A CA 0.011 52.103 52.037 0.092 0.000 0.813 207 A CB 0.407 19.476 19.000 0.116 0.000 1.081 207 A HN 1.280 nan 8.150 nan 0.000 0.507 208 A N 3.373 126.200 122.820 0.011 0.000 2.260 208 A HA 0.584 4.907 4.320 0.005 0.000 0.308 208 A C -0.168 177.372 177.584 -0.074 0.000 1.254 208 A CA -0.517 51.513 52.037 -0.012 0.000 0.874 208 A CB 0.162 19.122 19.000 -0.066 0.000 1.153 208 A HN 0.803 nan 8.150 nan 0.000 0.527 209 E N 3.776 123.928 120.200 -0.080 0.000 2.183 209 E HA 0.312 4.665 4.350 0.005 0.000 0.250 209 E C -2.722 173.697 176.600 -0.301 0.000 0.901 209 E CA -1.840 54.468 56.400 -0.154 0.000 0.741 209 E CB 1.255 30.918 29.700 -0.061 0.000 1.182 209 E HN 0.409 nan 8.360 nan 0.000 0.425 210 P HA -0.003 nan 4.420 nan 0.000 0.265 210 P C 0.093 177.013 177.300 -0.632 0.000 1.193 210 P CA 0.036 62.539 63.100 -0.995 0.000 0.765 210 P CB 0.700 31.165 31.700 -2.058 0.000 0.823 211 R N 1.839 122.081 120.500 -0.431 0.000 2.300 211 R HA 0.090 4.433 4.340 0.005 0.000 0.199 211 R C 0.396 176.637 176.300 -0.100 0.000 0.920 211 R CA 0.310 56.308 56.100 -0.171 0.000 1.046 211 R CB -0.155 30.115 30.300 -0.050 0.000 0.984 211 R HN 0.597 nan 8.270 nan 0.000 0.493 212 Y N -1.276 118.973 120.300 -0.086 0.000 2.488 212 Y HA 0.664 5.216 4.550 0.004 0.000 0.325 212 Y C 1.035 176.990 175.900 0.091 0.000 1.204 212 Y CA -0.846 57.234 58.100 -0.033 0.000 1.229 212 Y CB 0.236 38.639 38.460 -0.094 0.000 1.274 212 Y HN 0.124 nan 8.280 nan 0.000 0.493 213 G N 1.152 110.150 108.800 0.330 0.000 2.574 213 G HA2 -0.221 3.741 3.960 0.005 0.000 0.282 213 G HA3 -0.221 3.741 3.960 0.005 0.000 0.282 213 G C -0.850 174.225 174.900 0.291 0.000 1.257 213 G CA 0.353 45.660 45.100 0.346 0.000 0.956 213 G HN 0.920 nan 8.290 nan 0.000 0.560 214 E N -0.275 120.074 120.200 0.249 0.000 2.272 214 E HA 0.559 4.912 4.350 0.005 0.000 0.269 214 E C 0.488 176.877 176.600 -0.351 0.000 0.877 214 E CA -0.313 56.113 56.400 0.043 0.000 0.755 214 E CB 1.794 31.490 29.700 -0.006 0.000 1.192 214 E HN 0.838 nan 8.360 nan 0.000 0.422 215 G N 0.147 108.743 108.800 -0.341 0.000 2.671 215 G HA2 0.311 4.274 3.960 0.005 0.000 0.275 215 G HA3 0.311 4.274 3.960 0.005 0.000 0.275 215 G C 1.048 175.686 174.900 -0.436 0.000 1.368 215 G CA -0.180 44.434 45.100 -0.810 0.000 1.044 215 G HN 0.380 nan 8.290 nan 0.000 0.543 216 V N -2.612 117.086 119.914 -0.359 0.000 2.515 216 V HA -0.093 4.030 4.120 0.005 0.000 0.250 216 V C 2.017 178.049 176.094 -0.102 0.000 1.058 216 V CA 1.412 63.589 62.300 -0.205 0.000 1.064 216 V CB -1.177 30.529 31.823 -0.195 0.000 0.675 216 V HN 0.545 nan 8.190 nan 0.000 0.461 217 Y N 1.060 121.347 120.300 -0.022 0.000 2.529 217 Y HA 0.488 5.041 4.550 0.004 0.000 0.290 217 Y C 2.547 178.380 175.900 -0.111 0.000 1.177 217 Y CA 0.433 58.472 58.100 -0.102 0.000 1.305 217 Y CB -0.601 37.802 38.460 -0.094 0.000 1.047 217 Y HN 0.306 nan 8.280 nan 0.000 0.522 218 A N 0.640 123.464 122.820 0.007 0.000 1.908 218 A HA -0.202 4.120 4.320 0.005 0.000 0.218 218 A C 1.911 179.472 177.584 -0.038 0.000 1.181 218 A CA 1.812 53.837 52.037 -0.020 0.000 0.627 218 A CB -0.934 18.036 19.000 -0.049 0.000 0.818 218 A HN 0.456 nan 8.150 nan 0.000 0.445 219 L N -2.143 119.049 121.223 -0.051 0.000 2.633 219 L HA 0.210 4.553 4.340 0.005 0.000 0.235 219 L C 0.708 177.542 176.870 -0.060 0.000 1.163 219 L CA 0.549 55.358 54.840 -0.051 0.000 0.859 219 L CB -1.052 40.988 42.059 -0.032 0.000 0.973 219 L HN 0.137 nan 8.230 nan 0.000 0.451 220 R N 0.726 121.181 120.500 -0.076 0.000 2.803 220 R HA 0.360 4.703 4.340 0.005 0.000 0.276 220 R C -0.731 175.517 176.300 -0.087 0.000 0.978 220 R CA -0.504 55.537 56.100 -0.099 0.000 0.939 220 R CB 1.716 31.928 30.300 -0.147 0.000 1.179 220 R HN 0.251 nan 8.270 nan 0.000 0.472 221 N N 2.715 121.355 118.700 -0.101 0.000 2.426 221 N HA 0.198 4.941 4.740 0.005 0.000 0.257 221 N C -0.647 174.746 175.510 -0.194 0.000 1.002 221 N CA -0.370 52.611 53.050 -0.114 0.000 0.942 221 N CB 0.648 39.083 38.487 -0.086 0.000 1.112 221 N HN 0.161 nan 8.380 nan 0.000 0.499 222 M N 1.784 121.238 119.600 -0.242 0.000 2.654 222 M HA 0.331 4.814 4.480 0.005 0.000 0.310 222 M C -0.305 175.765 176.300 -0.384 0.000 1.211 222 M CA -0.603 54.414 55.300 -0.470 0.000 0.947 222 M CB 1.084 33.399 32.600 -0.476 0.000 1.647 222 M HN 0.454 nan 8.290 nan 0.000 0.481 223 D N 0.618 120.690 120.400 -0.547 0.000 2.377 223 D HA 0.279 4.922 4.640 0.005 0.000 0.245 223 D C -0.572 175.745 176.300 0.030 0.000 1.196 223 D CA -0.025 53.898 54.000 -0.129 0.000 0.962 223 D CB 0.533 41.396 40.800 0.106 0.000 1.127 223 D HN 0.324 nan 8.370 nan 0.000 0.471 224 E N -0.297 119.952 120.200 0.081 0.000 2.229 224 E HA 0.471 4.823 4.350 0.005 0.000 0.283 224 E C 0.519 177.164 176.600 0.074 0.000 1.030 224 E CA -0.309 56.121 56.400 0.050 0.000 0.836 224 E CB 0.970 30.685 29.700 0.025 0.000 1.068 224 E HN 0.617 nan 8.360 nan 0.000 0.401 225 G N 3.381 112.209 108.800 0.046 0.000 2.359 225 G HA2 -0.319 3.644 3.960 0.005 0.000 0.298 225 G HA3 -0.319 3.644 3.960 0.005 0.000 0.298 225 G C -0.221 174.707 174.900 0.046 0.000 1.030 225 G CA -0.174 44.939 45.100 0.022 0.000 1.149 225 G HN 0.473 nan 8.290 nan 0.000 0.512 226 F N -0.446 119.421 119.950 -0.137 0.000 2.440 226 F HA 0.482 5.012 4.527 0.005 0.000 0.323 226 F C 0.911 176.601 175.800 -0.184 0.000 1.192 226 F CA -0.481 57.427 58.000 -0.154 0.000 1.252 226 F CB 0.999 39.879 39.000 -0.200 0.000 1.214 226 F HN 0.099 nan 8.300 nan 0.000 0.578 227 V N 4.758 124.223 119.914 -0.748 0.000 2.334 227 V HA 0.251 4.373 4.120 0.005 0.000 0.281 227 V C -2.132 173.681 176.094 -0.468 0.000 1.016 227 V CA -1.866 60.118 62.300 -0.526 0.000 0.832 227 V CB 0.953 32.545 31.823 -0.385 0.000 0.999 227 V HN 0.579 nan 8.190 nan 0.000 0.439 228 P HA 0.007 nan 4.420 nan 0.000 0.264 228 P C 0.948 178.345 177.300 0.162 0.000 1.183 228 P CA 0.260 63.411 63.100 0.085 0.000 0.763 228 P CB 0.721 32.527 31.700 0.176 0.000 0.807 229 E N 2.540 122.893 120.200 0.254 0.000 2.160 229 E HA -0.174 4.178 4.350 0.005 0.000 0.195 229 E C 1.125 177.833 176.600 0.180 0.000 0.991 229 E CA 0.990 57.516 56.400 0.210 0.000 0.810 229 E CB -0.223 29.654 29.700 0.295 0.000 0.742 229 E HN 0.431 nan 8.360 nan 0.000 0.466 230 L N 0.417 121.764 121.223 0.207 0.000 2.554 230 L HA 0.008 4.350 4.340 0.005 0.000 0.226 230 L C 0.620 177.585 176.870 0.160 0.000 1.137 230 L CA -0.290 54.648 54.840 0.164 0.000 0.863 230 L CB -0.112 42.046 42.059 0.165 0.000 0.985 230 L HN 0.202 nan 8.230 nan 0.000 0.451 231 Y N 1.702 122.039 120.300 0.061 0.000 2.402 231 Y HA 0.095 4.648 4.550 0.005 0.000 0.333 231 Y C 0.057 175.970 175.900 0.022 0.000 1.076 231 Y CA -0.553 57.572 58.100 0.041 0.000 1.299 231 Y CB 0.393 38.863 38.460 0.016 0.000 1.197 231 Y HN -0.066 nan 8.280 nan 0.000 0.517 232 D N 8.578 128.589 120.400 -0.647 0.000 2.344 232 D HA 0.245 4.888 4.640 0.005 0.000 0.239 232 D C -2.070 173.659 176.300 -0.951 0.000 1.064 232 D CA -2.348 51.312 54.000 -0.566 0.000 0.829 232 D CB 2.193 42.831 40.800 -0.271 0.000 1.129 232 D HN 0.380 nan 8.370 nan 0.000 0.506 233 P HA 0.007 nan 4.420 nan 0.000 0.242 233 P C 0.215 177.431 177.300 -0.139 0.000 1.197 233 P CA 0.625 63.533 63.100 -0.320 0.000 0.765 233 P CB 0.493 32.181 31.700 -0.021 0.000 0.936 234 E N -1.192 118.915 120.200 -0.154 0.000 2.624 234 E HA 0.152 4.504 4.350 0.005 0.000 0.210 234 E C 1.239 177.812 176.600 -0.046 0.000 0.997 234 E CA -0.355 56.005 56.400 -0.065 0.000 0.999 234 E CB 0.286 29.954 29.700 -0.053 0.000 1.040 234 E HN 0.102 nan 8.360 nan 0.000 0.469 235 I N 0.254 120.785 120.570 -0.066 0.000 2.512 235 I HA 0.012 4.185 4.170 0.005 0.000 0.247 235 I C 0.785 176.932 176.117 0.050 0.000 1.094 235 I CA 0.377 61.671 61.300 -0.009 0.000 1.427 235 I CB -0.399 37.591 38.000 -0.017 0.000 1.149 235 I HN 0.129 nan 8.210 nan 0.000 0.438 236 L N 1.885 123.156 121.223 0.080 0.000 2.490 236 L HA -0.006 4.337 4.340 0.005 0.000 0.274 236 L C 1.624 178.556 176.870 0.104 0.000 1.201 236 L CA 0.846 55.766 54.840 0.133 0.000 0.869 236 L CB 0.181 42.357 42.059 0.195 0.000 1.123 236 L HN 0.335 nan 8.230 nan 0.000 0.484 237 T N -0.833 113.786 114.554 0.107 0.000 3.014 237 T HA 0.604 4.957 4.350 0.005 0.000 0.250 237 T C 0.464 175.229 174.700 0.108 0.000 1.060 237 T CA 0.365 62.519 62.100 0.090 0.000 1.040 237 T CB 0.381 69.292 68.868 0.073 0.000 0.971 237 T HN 0.639 nan 8.240 nan 0.000 0.497 238 A N 0.751 123.656 122.820 0.141 0.000 2.612 238 A HA 0.807 5.130 4.320 0.005 0.000 0.293 238 A C -1.406 176.285 177.584 0.178 0.000 1.075 238 A CA -1.257 50.875 52.037 0.159 0.000 0.680 238 A CB 1.391 20.545 19.000 0.256 0.000 1.279 238 A HN 0.284 nan 8.150 nan 0.000 0.411 239 R N 0.005 120.578 120.500 0.122 0.000 2.628 239 R HA 0.574 4.917 4.340 0.005 0.000 0.288 239 R C -2.095 174.233 176.300 0.047 0.000 0.980 239 R CA -0.431 55.745 56.100 0.126 0.000 0.891 239 R CB 1.958 32.286 30.300 0.046 0.000 1.188 239 R HN 0.635 nan 8.270 nan 0.000 0.450 240 Y N 0.402 120.707 120.300 0.008 0.000 2.328 240 Y HA 0.295 4.849 4.550 0.005 0.000 0.336 240 Y C 0.242 176.139 175.900 -0.005 0.000 0.960 240 Y CA -0.540 57.569 58.100 0.014 0.000 1.134 240 Y CB 2.377 40.853 38.460 0.027 0.000 1.166 240 Y HN 0.443 nan 8.280 nan 0.000 0.464 241 S N 3.195 118.935 115.700 0.066 0.000 2.499 241 S HA 0.755 5.227 4.470 0.005 0.000 0.279 241 S C -1.046 173.573 174.600 0.031 0.000 1.219 241 S CA -0.422 57.785 58.200 0.013 0.000 1.062 241 S CB 0.235 63.419 63.200 -0.026 0.000 0.978 241 S HN 0.404 nan 8.310 nan 0.000 0.489 242 V N 4.368 124.270 119.914 -0.021 0.000 2.588 242 V HA 0.678 4.801 4.120 0.005 0.000 0.304 242 V C 0.912 177.003 176.094 -0.004 0.000 1.042 242 V CA -0.662 61.620 62.300 -0.029 0.000 0.877 242 V CB 1.587 33.410 31.823 0.002 0.000 0.996 242 V HN 1.003 nan 8.190 nan 0.000 0.425 243 G N 1.894 110.667 108.800 -0.045 0.000 2.504 243 G HA2 0.531 4.494 3.960 0.005 0.000 0.288 243 G HA3 0.531 4.494 3.960 0.005 0.000 0.288 243 G C 1.010 175.911 174.900 0.001 0.000 1.182 243 G CA 0.136 45.246 45.100 0.016 0.000 0.894 243 G HN 1.019 nan 8.290 nan 0.000 0.521 244 A N 0.131 122.945 122.820 -0.010 0.000 1.873 244 A HA -0.089 4.233 4.320 0.005 0.000 0.218 244 A C 2.546 179.937 177.584 -0.322 0.000 1.193 244 A CA 2.248 54.114 52.037 -0.284 0.000 0.629 244 A CB -0.810 18.097 19.000 -0.156 0.000 0.826 244 A HN 0.611 nan 8.150 nan 0.000 0.447 245 V N 0.414 120.210 119.914 -0.197 0.000 2.295 245 V HA -0.237 3.886 4.120 0.005 0.000 0.246 245 V C 2.238 178.219 176.094 -0.188 0.000 1.049 245 V CA 2.328 64.524 62.300 -0.173 0.000 1.024 245 V CB -0.854 30.900 31.823 -0.115 0.000 0.648 245 V HN 0.501 nan 8.190 nan 0.000 0.447 246 D N 0.290 120.561 120.400 -0.215 0.000 2.117 246 D HA -0.120 4.523 4.640 0.005 0.000 0.197 246 D C 2.225 178.390 176.300 -0.224 0.000 0.987 246 D CA 1.650 55.492 54.000 -0.263 0.000 0.829 246 D CB -0.319 40.131 40.800 -0.582 0.000 0.961 246 D HN 0.428 nan 8.370 nan 0.000 0.460 247 A N 0.457 123.116 122.820 -0.268 0.000 1.877 247 A HA -0.138 4.185 4.320 0.005 0.000 0.216 247 A C 2.535 179.952 177.584 -0.277 0.000 1.186 247 A CA 1.303 53.181 52.037 -0.266 0.000 0.620 247 A CB -0.764 17.930 19.000 -0.510 0.000 0.822 247 A HN 0.153 nan 8.150 nan 0.000 0.443 248 V N 1.190 120.902 119.914 -0.337 0.000 2.427 248 V HA -0.246 3.877 4.120 0.005 0.000 0.248 248 V C 2.725 178.718 176.094 -0.168 0.000 1.051 248 V CA 2.196 64.320 62.300 -0.294 0.000 1.048 248 V CB -0.897 30.738 31.823 -0.313 0.000 0.666 248 V HN 0.821 nan 8.190 nan 0.000 0.456 249 R N -0.020 120.402 120.500 -0.129 0.000 2.148 249 R HA -0.085 4.258 4.340 0.005 0.000 0.223 249 R C 2.241 178.520 176.300 -0.034 0.000 1.088 249 R CA 0.974 57.031 56.100 -0.073 0.000 0.985 249 R CB -0.390 29.874 30.300 -0.060 0.000 0.880 249 R HN 0.236 nan 8.270 nan 0.000 0.451 250 R N 0.879 121.361 120.500 -0.029 0.000 2.092 250 R HA 0.018 4.361 4.340 0.005 0.000 0.231 250 R C 2.101 178.407 176.300 0.010 0.000 1.119 250 R CA 2.120 58.223 56.100 0.005 0.000 0.970 250 R CB -0.931 29.384 30.300 0.026 0.000 0.864 250 R HN 0.284 nan 8.270 nan 0.000 0.440 251 T N 0.180 114.731 114.554 -0.006 0.000 2.821 251 T HA -0.053 4.300 4.350 0.005 0.000 0.267 251 T C 1.746 176.516 174.700 0.118 0.000 1.046 251 T CA 1.154 63.286 62.100 0.054 0.000 1.139 251 T CB -0.073 68.811 68.868 0.028 0.000 0.871 251 T HN 0.228 nan 8.240 nan 0.000 0.454 252 R N 0.859 121.403 120.500 0.073 0.000 2.092 252 R HA -0.017 4.326 4.340 0.005 0.000 0.231 252 R C 2.512 178.845 176.300 0.054 0.000 1.119 252 R CA 1.172 57.314 56.100 0.071 0.000 0.970 252 R CB -0.130 30.169 30.300 -0.001 0.000 0.864 252 R HN 0.527 nan 8.270 nan 0.000 0.440 253 E N 0.577 120.803 120.200 0.044 0.000 2.072 253 E HA -0.191 4.162 4.350 0.005 0.000 0.191 253 E C 1.884 178.533 176.600 0.081 0.000 0.985 253 E CA 0.783 57.224 56.400 0.068 0.000 0.801 253 E CB -0.073 29.652 29.700 0.041 0.000 0.750 253 E HN 0.072 nan 8.360 nan 0.000 0.452 254 L N 0.864 122.125 121.223 0.064 0.000 2.042 254 L HA -0.185 4.158 4.340 0.005 0.000 0.210 254 L C 2.168 179.079 176.870 0.067 0.000 1.076 254 L CA 1.533 56.405 54.840 0.053 0.000 0.749 254 L CB -0.386 41.704 42.059 0.052 0.000 0.893 254 L HN -0.026 nan 8.230 nan 0.000 0.432 255 V N -1.475 118.498 119.914 0.100 0.000 2.307 255 V HA -0.271 3.851 4.120 0.005 0.000 0.245 255 V C 2.506 178.655 176.094 0.092 0.000 1.045 255 V CA 1.827 64.181 62.300 0.091 0.000 1.024 255 V CB -1.236 30.638 31.823 0.085 0.000 0.651 255 V HN 0.512 nan 8.190 nan 0.000 0.449 256 H N 1.518 120.580 119.070 -0.013 0.000 2.319 256 H HA -0.139 4.420 4.556 0.005 0.000 0.299 256 H C 2.450 177.759 175.328 -0.032 0.000 1.092 256 H CA 2.409 58.441 56.048 -0.026 0.000 1.302 256 H CB -0.217 29.533 29.762 -0.019 0.000 1.373 256 H HN 0.633 nan 8.280 nan 0.000 0.497 257 T N -3.404 111.163 114.554 0.022 0.000 3.014 257 T HA 0.109 4.462 4.350 0.005 0.000 0.250 257 T C 1.228 175.883 174.700 -0.074 0.000 1.060 257 T CA 0.287 62.351 62.100 -0.061 0.000 1.040 257 T CB 0.476 69.324 68.868 -0.033 0.000 0.971 257 T HN 0.183 nan 8.240 nan 0.000 0.497 258 E N 0.508 120.681 120.200 -0.045 0.000 2.572 258 E HA 0.290 4.643 4.350 0.005 0.000 0.220 258 E C 1.485 178.065 176.600 -0.033 0.000 0.945 258 E CA 0.520 56.884 56.400 -0.059 0.000 1.070 258 E CB 0.787 30.454 29.700 -0.056 0.000 1.090 258 E HN 0.588 nan 8.360 nan 0.000 0.506 259 G N 2.231 111.024 108.800 -0.013 0.000 2.168 259 G HA2 -0.300 3.663 3.960 0.005 0.000 0.263 259 G HA3 -0.300 3.663 3.960 0.005 0.000 0.263 259 G C 0.353 175.278 174.900 0.041 0.000 0.977 259 G CA 0.438 45.540 45.100 0.003 0.000 0.659 259 G HN 0.269 nan 8.290 nan 0.000 0.533 260 I N 0.832 121.434 120.570 0.054 0.000 2.312 260 I HA 0.370 4.543 4.170 0.005 0.000 0.291 260 I C 0.136 176.332 176.117 0.133 0.000 1.031 260 I CA -0.909 60.443 61.300 0.086 0.000 1.293 260 I CB 0.676 38.713 38.000 0.062 0.000 1.403 260 I HN 0.065 nan 8.210 nan 0.000 0.484 261 F N 8.147 128.054 119.950 -0.072 0.000 2.377 261 F HA 0.632 5.161 4.527 0.004 0.000 0.360 261 F C 0.321 176.047 175.800 -0.123 0.000 1.147 261 F CA -1.062 56.828 58.000 -0.184 0.000 1.170 261 F CB 0.006 38.781 39.000 -0.375 0.000 1.339 261 F HN 0.439 nan 8.300 nan 0.000 0.552 262 A N 3.890 126.618 122.820 -0.153 0.000 2.281 262 A HA 0.772 5.095 4.320 0.005 0.000 0.329 262 A C 0.438 177.925 177.584 -0.162 0.000 1.122 262 A CA -0.231 51.727 52.037 -0.131 0.000 0.850 262 A CB 0.320 19.317 19.000 -0.005 0.000 1.207 262 A HN 0.883 nan 8.150 nan 0.000 0.495 263 G N -0.783 107.984 108.800 -0.055 0.000 2.634 263 G HA2 0.402 4.364 3.960 0.005 0.000 0.255 263 G HA3 0.402 4.364 3.960 0.005 0.000 0.255 263 G C 0.931 175.725 174.900 -0.176 0.000 1.205 263 G CA 0.044 45.125 45.100 -0.032 0.000 0.884 263 G HN 1.189 nan 8.290 nan 0.000 0.549 264 I N -1.295 118.968 120.570 -0.513 0.000 2.614 264 I HA -0.077 4.096 4.170 0.005 0.000 0.258 264 I C 2.394 178.449 176.117 -0.104 0.000 1.189 264 I CA 1.592 62.679 61.300 -0.355 0.000 1.462 264 I CB -0.209 37.517 38.000 -0.457 0.000 1.092 264 I HN 0.401 nan 8.210 nan 0.000 0.442 265 S N 0.450 116.126 115.700 -0.040 0.000 2.453 265 S HA -0.102 4.371 4.470 0.005 0.000 0.231 265 S C 1.799 176.375 174.600 -0.040 0.000 1.005 265 S CA 1.363 59.551 58.200 -0.019 0.000 0.949 265 S CB -1.030 62.275 63.200 0.175 0.000 0.774 265 S HN 0.522 nan 8.310 nan 0.000 0.510 266 T N 1.505 116.047 114.554 -0.020 0.000 2.995 266 T HA 0.123 4.475 4.350 0.005 0.000 0.269 266 T C 1.889 176.576 174.700 -0.022 0.000 1.091 266 T CA 1.009 63.100 62.100 -0.015 0.000 1.128 266 T CB -0.797 68.073 68.868 0.003 0.000 0.891 266 T HN 0.642 nan 8.240 nan 0.000 0.492 267 G N 1.455 110.232 108.800 -0.038 0.000 2.421 267 G HA2 -0.102 3.861 3.960 0.005 0.000 0.216 267 G HA3 -0.102 3.861 3.960 0.005 0.000 0.216 267 G C 1.830 176.731 174.900 0.001 0.000 1.171 267 G CA 0.863 45.935 45.100 -0.047 0.000 0.775 267 G HN 0.554 nan 8.290 nan 0.000 0.543 268 A N 0.106 122.940 122.820 0.024 0.000 1.883 268 A HA 0.012 4.335 4.320 0.005 0.000 0.217 268 A C 2.636 180.214 177.584 -0.011 0.000 1.186 268 A CA 2.055 54.095 52.037 0.004 0.000 0.624 268 A CB -0.815 18.101 19.000 -0.141 0.000 0.822 268 A HN 0.287 nan 8.150 nan 0.000 0.444 269 V N -0.256 119.628 119.914 -0.050 0.000 2.287 269 V HA -0.238 3.885 4.120 0.005 0.000 0.248 269 V C 2.523 178.579 176.094 -0.064 0.000 1.053 269 V CA 1.898 64.156 62.300 -0.071 0.000 1.027 269 V CB -0.776 31.003 31.823 -0.074 0.000 0.646 269 V HN 0.480 nan 8.190 nan 0.000 0.447 270 L N -0.424 120.782 121.223 -0.029 0.000 2.042 270 L HA -0.184 4.159 4.340 0.005 0.000 0.210 270 L C 2.388 179.240 176.870 -0.029 0.000 1.076 270 L CA 2.209 57.034 54.840 -0.025 0.000 0.749 270 L CB -1.431 40.628 42.059 0.000 0.000 0.893 270 L HN 0.509 nan 8.230 nan 0.000 0.432 271 H N -0.674 118.351 119.070 -0.075 0.000 2.321 271 H HA -0.080 4.479 4.556 0.005 0.000 0.300 271 H C 2.098 177.356 175.328 -0.116 0.000 1.087 271 H CA 1.710 57.719 56.048 -0.066 0.000 1.319 271 H CB 0.112 29.856 29.762 -0.030 0.000 1.379 271 H HN 0.276 nan 8.280 nan 0.000 0.501 272 A N 0.955 123.712 122.820 -0.106 0.000 1.892 272 A HA -0.181 4.142 4.320 0.005 0.000 0.218 272 A C 2.628 179.894 177.584 -0.530 0.000 1.188 272 A CA 2.148 53.935 52.037 -0.416 0.000 0.631 272 A CB -1.522 17.300 19.000 -0.298 0.000 0.822 272 A HN 0.632 nan 8.150 nan 0.000 0.447 273 A N -0.462 122.173 122.820 -0.309 0.000 1.883 273 A HA -0.086 4.237 4.320 0.005 0.000 0.217 273 A C 2.213 179.651 177.584 -0.244 0.000 1.186 273 A CA 1.625 53.513 52.037 -0.249 0.000 0.624 273 A CB -0.675 18.239 19.000 -0.144 0.000 0.822 273 A HN 0.484 nan 8.150 nan 0.000 0.444 274 L N -0.765 120.327 121.223 -0.220 0.000 2.083 274 L HA -0.127 4.216 4.340 0.005 0.000 0.209 274 L C 2.818 179.554 176.870 -0.223 0.000 1.083 274 L CA 1.054 55.780 54.840 -0.190 0.000 0.752 274 L CB -0.690 41.272 42.059 -0.162 0.000 0.899 274 L HN 0.511 nan 8.230 nan 0.000 0.433 275 G N -0.757 107.853 108.800 -0.317 0.000 2.422 275 G HA2 -0.184 3.779 3.960 0.005 0.000 0.218 275 G HA3 -0.184 3.779 3.960 0.005 0.000 0.218 275 G C 1.593 176.384 174.900 -0.181 0.000 1.146 275 G CA 0.786 45.747 45.100 -0.233 0.000 0.769 275 G HN 0.185 nan 8.290 nan 0.000 0.547 276 V N 1.451 121.171 119.914 -0.323 0.000 2.343 276 V HA -0.059 4.064 4.120 0.005 0.000 0.247 276 V C 3.107 179.072 176.094 -0.215 0.000 1.051 276 V CA 2.024 64.175 62.300 -0.249 0.000 1.036 276 V CB -0.870 30.748 31.823 -0.343 0.000 0.654 276 V HN 0.436 nan 8.190 nan 0.000 0.451 277 G N -0.432 108.239 108.800 -0.214 0.000 2.421 277 G HA2 -0.202 3.761 3.960 0.005 0.000 0.216 277 G HA3 -0.202 3.761 3.960 0.005 0.000 0.216 277 G C 1.779 176.627 174.900 -0.088 0.000 1.171 277 G CA 0.950 45.960 45.100 -0.150 0.000 0.775 277 G HN 0.599 nan 8.290 nan 0.000 0.543 278 A N 0.850 123.622 122.820 -0.079 0.000 1.978 278 A HA 0.114 4.437 4.320 0.005 0.000 0.220 278 A C 2.660 180.229 177.584 -0.024 0.000 1.170 278 A CA 2.115 54.125 52.037 -0.044 0.000 0.636 278 A CB -0.952 18.021 19.000 -0.044 0.000 0.810 278 A HN 0.535 nan 8.150 nan 0.000 0.448 279 G N -0.657 108.130 108.800 -0.022 0.000 2.408 279 G HA2 0.043 4.006 3.960 0.005 0.000 0.217 279 G HA3 0.043 4.006 3.960 0.005 0.000 0.217 279 G C 1.709 176.613 174.900 0.007 0.000 1.150 279 G CA 1.257 46.361 45.100 0.007 0.000 0.776 279 G HN 0.784 nan 8.290 nan 0.000 0.542 280 A N 0.668 123.479 122.820 -0.015 0.000 1.908 280 A HA 0.107 4.430 4.320 0.005 0.000 0.218 280 A C 1.799 179.384 177.584 0.001 0.000 1.181 280 A CA 1.454 53.490 52.037 -0.001 0.000 0.627 280 A CB -0.405 18.580 19.000 -0.024 0.000 0.818 280 A HN 0.907 nan 8.150 nan 0.000 0.445 281 L N -5.350 115.870 121.223 -0.005 0.000 2.678 281 L HA 0.776 5.118 4.340 0.005 0.000 0.250 281 L C 0.750 177.620 176.870 0.000 0.000 1.455 281 L CA 0.055 54.894 54.840 -0.001 0.000 0.823 281 L CB 0.394 42.451 42.059 -0.005 0.000 1.107 281 L HN 0.053 nan 8.230 nan 0.000 0.514 282 A N 0.983 123.805 122.820 0.003 0.000 1.970 282 A HA 0.306 4.629 4.320 0.005 0.000 0.216 282 A C 2.139 179.728 177.584 0.008 0.000 1.170 282 A CA 1.404 53.445 52.037 0.006 0.000 0.645 282 A CB 0.024 19.030 19.000 0.009 0.000 0.816 282 A HN 0.754 nan 8.150 nan 0.000 0.447 283 A N -1.701 121.125 122.820 0.011 0.000 2.275 283 A HA 0.430 4.753 4.320 0.005 0.000 0.212 283 A C 1.752 179.340 177.584 0.007 0.000 1.201 283 A CA 1.074 53.118 52.037 0.013 0.000 0.843 283 A CB -0.850 18.163 19.000 0.022 0.000 0.873 283 A HN 1.747 nan 8.150 nan 0.000 0.492 284 G N -0.738 108.062 108.800 0.001 0.000 2.166 284 G HA2 -0.245 3.718 3.960 0.005 0.000 0.260 284 G HA3 -0.245 3.718 3.960 0.005 0.000 0.260 284 G C -0.001 174.891 174.900 -0.013 0.000 0.986 284 G CA 0.579 45.675 45.100 -0.006 0.000 0.683 284 G HN 0.543 nan 8.290 nan 0.000 0.527 285 E N 0.033 120.230 120.200 -0.006 0.000 2.242 285 E HA 0.397 4.749 4.350 0.005 0.000 0.275 285 E C 0.955 177.541 176.600 -0.022 0.000 1.002 285 E CA -0.803 55.593 56.400 -0.006 0.000 0.841 285 E CB 1.002 30.717 29.700 0.025 0.000 1.109 285 E HN 0.624 nan 8.360 nan 0.000 0.394 286 R N 0.572 121.039 120.500 -0.054 0.000 2.582 286 R HA 0.568 4.911 4.340 0.005 0.000 0.271 286 R C -0.952 175.352 176.300 0.007 0.000 1.078 286 R CA -0.313 55.721 56.100 -0.110 0.000 1.127 286 R CB 0.835 30.981 30.300 -0.256 0.000 1.038 286 R HN 0.334 nan 8.270 nan 0.000 0.500 287 A N 2.439 125.293 122.820 0.058 0.000 2.455 287 A HA 0.371 4.694 4.320 0.005 0.000 0.300 287 A C -1.664 176.061 177.584 0.236 0.000 1.040 287 A CA -0.940 51.188 52.037 0.152 0.000 0.697 287 A CB 1.778 20.803 19.000 0.040 0.000 1.265 287 A HN 0.834 nan 8.150 nan 0.000 0.407 288 D N 2.761 123.327 120.400 0.275 0.000 2.440 288 D HA 0.367 5.010 4.640 0.005 0.000 0.252 288 D C -0.923 175.572 176.300 0.325 0.000 1.180 288 D CA 0.183 54.382 54.000 0.331 0.000 0.894 288 D CB 1.380 42.337 40.800 0.262 0.000 1.111 288 D HN 0.464 nan 8.370 nan 0.000 0.544 289 I N 1.956 122.733 120.570 0.345 0.000 2.330 289 I HA 0.330 4.503 4.170 0.005 0.000 0.286 289 I C 0.493 176.804 176.117 0.323 0.000 1.025 289 I CA -0.687 60.767 61.300 0.256 0.000 1.197 289 I CB 1.440 39.477 38.000 0.062 0.000 1.358 289 I HN 0.214 nan 8.210 nan 0.000 0.467 290 A N 7.945 130.946 122.820 0.301 0.000 2.366 290 A HA 0.721 5.044 4.320 0.005 0.000 0.272 290 A C -0.505 177.192 177.584 0.188 0.000 1.135 290 A CA -0.304 51.918 52.037 0.307 0.000 0.804 290 A CB 0.403 19.602 19.000 0.332 0.000 1.064 290 A HN 0.686 nan 8.150 nan 0.000 0.499 291 L N 1.236 122.544 121.223 0.141 0.000 2.401 291 L HA 0.817 5.159 4.340 0.005 0.000 0.266 291 L C -0.727 176.165 176.870 0.036 0.000 0.991 291 L CA -0.850 53.986 54.840 -0.007 0.000 0.818 291 L CB 1.621 43.670 42.059 -0.017 0.000 1.321 291 L HN 0.255 nan 8.230 nan 0.000 0.413 292 V N 3.135 123.027 119.914 -0.037 0.000 2.461 292 V HA 0.371 4.494 4.120 0.005 0.000 0.275 292 V C 0.061 176.181 176.094 0.043 0.000 1.047 292 V CA -0.432 61.895 62.300 0.044 0.000 0.955 292 V CB 1.487 33.335 31.823 0.042 0.000 0.988 292 V HN 0.617 nan 8.190 nan 0.000 0.471 293 V N 5.520 125.480 119.914 0.075 0.000 2.288 293 V HA 0.334 4.457 4.120 0.005 0.000 0.266 293 V C 1.027 177.174 176.094 0.089 0.000 1.048 293 V CA 0.307 62.649 62.300 0.070 0.000 0.842 293 V CB 0.733 32.599 31.823 0.071 0.000 1.064 293 V HN 1.022 nan 8.190 nan 0.000 0.472 294 A N 3.945 126.823 122.820 0.096 0.000 2.021 294 A HA 0.166 4.489 4.320 0.005 0.000 0.216 294 A C 0.794 178.455 177.584 0.128 0.000 1.163 294 A CA 1.231 53.339 52.037 0.119 0.000 0.676 294 A CB -0.065 19.017 19.000 0.136 0.000 0.818 294 A HN 0.834 nan 8.150 nan 0.000 0.453 295 D N -3.013 117.468 120.400 0.135 0.000 2.677 295 D HA 0.593 5.236 4.640 0.005 0.000 0.298 295 D C -0.433 175.937 176.300 0.117 0.000 1.250 295 D CA 0.060 54.150 54.000 0.149 0.000 0.888 295 D CB 0.817 41.739 40.800 0.203 0.000 1.397 295 D HN 0.193 nan 8.370 nan 0.000 0.461 296 A N -1.092 121.793 122.820 0.108 0.000 2.248 296 A HA 0.678 5.001 4.320 0.005 0.000 0.316 296 A C 1.219 178.682 177.584 -0.202 0.000 1.101 296 A CA -0.182 51.827 52.037 -0.047 0.000 0.875 296 A CB 0.582 19.658 19.000 0.127 0.000 1.207 296 A HN 0.721 nan 8.150 nan 0.000 0.504 297 G N -1.678 106.516 108.800 -1.009 0.000 2.712 297 G HA2 -0.012 3.951 3.960 0.005 0.000 0.212 297 G HA3 -0.012 3.951 3.960 0.005 0.000 0.212 297 G C 0.927 175.402 174.900 -0.709 0.000 1.142 297 G CA 0.333 44.638 45.100 -1.326 0.000 0.789 297 G HN 0.760 nan 8.290 nan 0.000 0.535 298 W N 0.878 122.018 121.300 -0.268 0.000 2.317 298 W HA -0.078 4.584 4.660 0.004 0.000 0.318 298 W C 2.621 179.140 176.519 -0.001 0.000 1.227 298 W CA 1.455 58.836 57.345 0.059 0.000 1.269 298 W CB -0.019 29.478 29.460 0.062 0.000 1.155 298 W HN 0.101 nan 8.180 nan 0.000 0.484 299 K N -0.662 119.777 120.400 0.065 0.000 2.211 299 K HA -0.212 4.111 4.320 0.005 0.000 0.204 299 K C 1.191 177.608 176.600 -0.306 0.000 1.047 299 K CA 1.433 57.590 56.287 -0.216 0.000 0.935 299 K CB -0.366 31.819 32.500 -0.525 0.000 0.728 299 K HN 0.265 nan 8.250 nan 0.000 0.452 300 Y N -0.116 120.285 120.300 0.168 0.000 2.449 300 Y HA 0.029 4.581 4.550 0.004 0.000 0.254 300 Y C 1.382 177.480 175.900 0.331 0.000 1.140 300 Y CA -0.359 57.876 58.100 0.226 0.000 1.272 300 Y CB 0.238 38.847 38.460 0.249 0.000 1.114 300 Y HN 0.036 nan 8.280 nan 0.000 0.525 301 L N -2.033 119.447 121.223 0.429 0.000 2.313 301 L HA 0.086 4.429 4.340 0.005 0.000 0.214 301 L C 2.056 179.094 176.870 0.280 0.000 1.119 301 L CA 1.149 56.252 54.840 0.438 0.000 0.809 301 L CB -1.787 40.444 42.059 0.287 0.000 0.933 301 L HN 0.071 nan 8.230 nan 0.000 0.449 302 S N 0.386 116.215 115.700 0.215 0.000 2.380 302 S HA -0.269 4.204 4.470 0.005 0.000 0.229 302 S C 1.888 176.573 174.600 0.142 0.000 1.043 302 S CA 2.186 60.477 58.200 0.152 0.000 1.038 302 S CB -0.648 62.625 63.200 0.120 0.000 0.872 302 S HN 0.700 nan 8.310 nan 0.000 0.456 303 T N 0.303 114.959 114.554 0.170 0.000 2.759 303 T HA 0.080 4.432 4.350 0.005 0.000 0.269 303 T C 1.561 176.318 174.700 0.095 0.000 1.042 303 T CA 1.489 63.669 62.100 0.132 0.000 1.140 303 T CB -0.904 68.054 68.868 0.151 0.000 0.864 303 T HN 0.941 nan 8.240 nan 0.000 0.455 304 G N 0.166 109.037 108.800 0.118 0.000 2.141 304 G HA2 -0.126 3.837 3.960 0.005 0.000 0.231 304 G HA3 -0.126 3.837 3.960 0.005 0.000 0.231 304 G C 0.842 175.757 174.900 0.025 0.000 0.984 304 G CA 0.274 45.421 45.100 0.079 0.000 0.660 304 G HN 0.761 nan 8.290 nan 0.000 0.525 305 A N -0.963 121.845 122.820 -0.021 0.000 2.167 305 A HA 0.472 4.795 4.320 0.005 0.000 0.214 305 A C 1.596 178.949 177.584 -0.386 0.000 1.151 305 A CA 1.796 53.685 52.037 -0.246 0.000 0.735 305 A CB -0.236 18.532 19.000 -0.386 0.000 0.802 305 A HN 0.752 nan 8.150 nan 0.000 0.467 306 Y N -1.234 119.079 120.300 0.022 0.000 2.444 306 Y HA 0.543 5.096 4.550 0.005 0.000 0.249 306 Y C 1.154 177.042 175.900 -0.019 0.000 1.134 306 Y CA -0.035 58.073 58.100 0.013 0.000 1.261 306 Y CB 0.199 38.705 38.460 0.076 0.000 1.143 306 Y HN 0.264 nan 8.280 nan 0.000 0.523 307 A N 0.151 123.032 122.820 0.102 0.000 2.325 307 A HA 0.737 5.060 4.320 0.005 0.000 0.333 307 A C 0.920 178.507 177.584 0.006 0.000 1.155 307 A CA 0.062 52.127 52.037 0.047 0.000 0.814 307 A CB 0.146 19.178 19.000 0.052 0.000 1.206 307 A HN 0.535 nan 8.150 nan 0.000 0.482 308 G N 0.613 109.409 108.800 -0.006 0.000 2.539 308 G HA2 0.005 3.968 3.960 0.005 0.000 0.256 308 G HA3 0.005 3.968 3.960 0.005 0.000 0.256 308 G C 0.478 175.361 174.900 -0.029 0.000 1.233 308 G CA 0.409 45.499 45.100 -0.016 0.000 0.936 308 G HN 2.342 nan 8.290 nan 0.000 0.571 309 S N -0.282 115.401 115.700 -0.029 0.000 2.580 309 S HA 0.551 5.023 4.470 0.005 0.000 0.274 309 S C 1.636 176.206 174.600 -0.050 0.000 1.329 309 S CA 0.086 58.263 58.200 -0.037 0.000 1.036 309 S CB 1.493 64.675 63.200 -0.031 0.000 0.919 309 S HN 0.977 nan 8.310 nan 0.000 0.515 310 L N 0.801 121.988 121.223 -0.059 0.000 2.265 310 L HA -0.100 4.242 4.340 0.005 0.000 0.215 310 L C 1.827 178.652 176.870 -0.075 0.000 1.117 310 L CA 1.019 55.812 54.840 -0.079 0.000 0.782 310 L CB -0.552 41.459 42.059 -0.080 0.000 0.914 310 L HN 0.668 nan 8.230 nan 0.000 0.441 311 D N -0.034 120.333 120.400 -0.055 0.000 2.097 311 D HA -0.169 4.474 4.640 0.005 0.000 0.197 311 D C 1.823 178.097 176.300 -0.044 0.000 0.984 311 D CA 1.128 55.101 54.000 -0.046 0.000 0.826 311 D CB -0.078 40.702 40.800 -0.033 0.000 0.973 311 D HN 0.242 nan 8.370 nan 0.000 0.460 312 D N 0.344 120.721 120.400 -0.039 0.000 2.097 312 D HA -0.095 4.548 4.640 0.005 0.000 0.195 312 D C 2.007 178.279 176.300 -0.046 0.000 0.989 312 D CA 1.252 55.233 54.000 -0.032 0.000 0.827 312 D CB -0.346 40.441 40.800 -0.022 0.000 0.966 312 D HN 0.126 nan 8.370 nan 0.000 0.456 313 A N 1.164 123.942 122.820 -0.070 0.000 1.892 313 A HA -0.263 4.060 4.320 0.005 0.000 0.218 313 A C 2.139 179.648 177.584 -0.126 0.000 1.188 313 A CA 2.086 54.056 52.037 -0.111 0.000 0.631 313 A CB -0.720 18.191 19.000 -0.149 0.000 0.822 313 A HN 0.332 nan 8.150 nan 0.000 0.447 314 E N -0.894 119.236 120.200 -0.115 0.000 2.077 314 E HA -0.173 4.180 4.350 0.005 0.000 0.193 314 E C 1.928 178.492 176.600 -0.061 0.000 0.989 314 E CA 1.673 58.007 56.400 -0.109 0.000 0.800 314 E CB -0.237 29.409 29.700 -0.091 0.000 0.746 314 E HN 0.534 nan 8.360 nan 0.000 0.452 315 T N 0.547 115.076 114.554 -0.042 0.000 2.788 315 T HA -0.106 4.247 4.350 0.005 0.000 0.268 315 T C 1.801 176.496 174.700 -0.008 0.000 1.044 315 T CA 1.220 63.310 62.100 -0.017 0.000 1.139 315 T CB -0.236 68.624 68.868 -0.013 0.000 0.867 315 T HN 0.353 nan 8.240 nan 0.000 0.454 316 A N 1.043 123.851 122.820 -0.020 0.000 1.969 316 A HA 0.110 4.433 4.320 0.005 0.000 0.218 316 A C 2.174 179.763 177.584 0.009 0.000 1.169 316 A CA 0.922 52.956 52.037 -0.004 0.000 0.635 316 A CB -0.694 18.297 19.000 -0.016 0.000 0.810 316 A HN 0.487 nan 8.150 nan 0.000 0.445 317 L N 0.054 121.267 121.223 -0.016 0.000 2.456 317 L HA -0.059 4.284 4.340 0.005 0.000 0.224 317 L C 0.386 177.310 176.870 0.090 0.000 1.148 317 L CA 0.129 54.983 54.840 0.024 0.000 0.825 317 L CB -0.376 41.653 42.059 -0.049 0.000 0.937 317 L HN 0.409 nan 8.230 nan 0.000 0.450 318 E N 0.415 120.652 120.200 0.062 0.000 2.417 318 E HA 0.101 4.454 4.350 0.005 0.000 0.261 318 E C 1.111 177.755 176.600 0.073 0.000 1.000 318 E CA 0.572 57.014 56.400 0.069 0.000 0.919 318 E CB 0.357 30.083 29.700 0.043 0.000 0.955 318 E HN 0.327 nan 8.360 nan 0.000 0.455 319 G N 3.150 111.998 108.800 0.082 0.000 2.162 319 G HA2 -0.333 3.629 3.960 0.005 0.000 0.260 319 G HA3 -0.333 3.629 3.960 0.005 0.000 0.260 319 G C 0.239 175.188 174.900 0.082 0.000 0.976 319 G CA 0.558 45.698 45.100 0.067 0.000 0.655 319 G HN 0.480 nan 8.290 nan 0.000 0.533 320 Q N 0.595 120.471 119.800 0.127 0.000 2.303 320 Q HA 0.665 5.008 4.340 0.005 0.000 0.257 320 Q C 0.636 176.749 176.000 0.190 0.000 0.941 320 Q CA -0.750 55.150 55.803 0.161 0.000 0.931 320 Q CB 0.567 29.419 28.738 0.191 0.000 1.215 320 Q HN 0.373 nan 8.270 nan 0.000 0.437 321 L N 5.050 126.352 121.223 0.131 0.000 2.525 321 L HA 0.029 4.372 4.340 0.005 0.000 0.278 321 L C 0.851 177.849 176.870 0.214 0.000 1.218 321 L CA 0.165 55.035 54.840 0.050 0.000 0.878 321 L CB 0.314 42.376 42.059 0.005 0.000 1.127 321 L HN 0.861 nan 8.230 nan 0.000 0.492 322 W N 1.865 123.236 121.300 0.118 0.000 2.998 322 W HA 0.534 5.197 4.660 0.004 0.000 0.336 322 W C 0.101 176.679 176.519 0.099 0.000 1.112 322 W CA 0.089 57.477 57.345 0.072 0.000 1.682 322 W CB -0.105 29.357 29.460 0.003 0.000 1.065 322 W HN 0.498 nan 8.180 nan 0.000 0.570 323 A N 0.000 122.705 122.820 -0.191 0.000 2.254 323 A HA 0.000 4.323 4.320 0.005 0.000 0.244 323 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 323 A CB 0.000 18.716 19.000 -0.474 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486