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 2igt_1_C DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXQR TGELPAEHVP VILESSGAGD FHLIDSGNGL KLEQYGDYRV DATA SEQUENCE VRPEAQALWR PLVPDRVWQN ADAIFTGDXX XDGXGRWRFP KEALGETWPL DATA SEQUENCE SLLGVEFLGR FTAFRHVGVF PEQIVHWEWL KNAVETADRP LKVLNLFGYT DATA SEQUENCE GVASLVAAAA GAEVTHVDAS KKAIGWAKEN QVLAGLEQAP IRWICEDAXK DATA SEQUENCE FIQREERRGS TYDIILTDPP KFGRGTHGEV WQLFDHLPLX LDICREILSP DATA SEQUENCE KALGLVLTAY SIRASFYSXH ELXRETXRGA GGVVASGELV IREAGLDGKT DATA SEQUENCE PGRVLSTSLF SRWEPK 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.585 176.600 -0.024 0.000 1.382 -6 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 -6 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 -5 N N 5.252 123.945 118.700 -0.012 0.000 2.402 -5 N HA 0.178 4.918 4.740 0.000 0.000 0.252 -5 N C 0.279 175.751 175.510 -0.063 0.000 1.118 -5 N CA 0.130 53.190 53.050 0.017 0.000 0.945 -5 N CB 0.597 39.114 38.487 0.051 0.000 1.147 -5 N HN 0.619 nan 8.380 nan 0.000 0.495 -4 L N 3.033 124.146 121.223 -0.183 0.000 2.316 -4 L HA 0.103 4.443 4.340 0.000 0.000 0.207 -4 L C 0.582 177.137 176.870 -0.525 0.000 1.070 -4 L CA 0.510 55.052 54.840 -0.498 0.000 0.820 -4 L CB -0.079 41.386 42.059 -0.990 0.000 0.992 -4 L HN 0.472 nan 8.230 nan 0.000 0.466 -3 Y N -2.378 117.915 120.300 -0.012 0.000 2.430 -3 Y HA 0.229 4.779 4.550 0.000 0.000 0.248 -3 Y C 0.760 176.362 175.900 -0.497 0.000 1.108 -3 Y CA -0.612 57.323 58.100 -0.275 0.000 1.264 -3 Y CB 0.267 38.476 38.460 -0.418 0.000 1.172 -3 Y HN -0.051 nan 8.280 nan 0.000 0.520 -2 F N 0.413 120.451 119.950 0.147 0.000 2.881 -2 F HA 0.327 4.854 4.527 0.000 0.000 0.343 -2 F C 0.266 176.106 175.800 0.067 0.000 1.233 -2 F CA -0.959 57.116 58.000 0.125 0.000 1.262 -2 F CB -0.016 39.087 39.000 0.172 0.000 0.980 -2 F HN -0.174 nan 8.300 nan 0.000 0.506 -1 Q N 0.488 120.364 119.800 0.126 0.000 2.340 -1 Q HA 0.411 4.751 4.340 0.000 0.000 0.249 -1 Q C 0.943 176.983 176.000 0.067 0.000 0.957 -1 Q CA -0.200 55.649 55.803 0.077 0.000 0.882 -1 Q CB 1.148 29.901 28.738 0.025 0.000 1.235 -1 Q HN 0.464 nan 8.270 nan 0.000 0.439 3 R N 1.090 121.581 120.500 -0.016 0.000 2.787 3 R HA 0.673 5.013 4.340 0.000 0.000 0.271 3 R C -0.085 176.208 176.300 -0.013 0.000 0.993 3 R CA -0.362 55.727 56.100 -0.019 0.000 0.993 3 R CB 1.935 32.217 30.300 -0.030 0.000 1.155 3 R HN 0.920 nan 8.270 nan 0.000 0.486 4 T N -1.982 112.566 114.554 -0.011 0.000 2.847 4 T HA 0.669 5.019 4.350 0.000 0.000 0.279 4 T C 0.734 175.433 174.700 -0.001 0.000 0.984 4 T CA 0.216 62.313 62.100 -0.004 0.000 0.988 4 T CB 1.499 70.366 68.868 -0.002 0.000 1.040 4 T HN 0.827 nan 8.240 nan 0.000 0.528 5 G N 0.730 109.533 108.800 0.005 0.000 2.627 5 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 5 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 5 G C -0.911 173.998 174.900 0.015 0.000 1.331 5 G CA -0.606 44.501 45.100 0.012 0.000 0.891 5 G HN 0.983 nan 8.290 nan 0.000 0.539 6 E N -0.521 119.693 120.200 0.025 0.000 2.283 6 E HA 0.527 4.877 4.350 0.000 0.000 0.271 6 E C 0.531 177.152 176.600 0.036 0.000 1.031 6 E CA -0.696 55.722 56.400 0.030 0.000 0.868 6 E CB 1.240 30.963 29.700 0.038 0.000 1.094 6 E HN 0.478 nan 8.360 nan 0.000 0.401 7 L N 3.740 124.985 121.223 0.036 0.000 2.485 7 L HA 0.128 4.468 4.340 0.000 0.000 0.275 7 L C -1.892 175.021 176.870 0.072 0.000 1.207 7 L CA -1.604 53.262 54.840 0.042 0.000 0.855 7 L CB -0.202 41.878 42.059 0.036 0.000 1.114 7 L HN 0.279 nan 8.230 nan 0.000 0.485 8 P HA 0.078 nan 4.420 nan 0.000 0.273 8 P C -0.604 176.770 177.300 0.124 0.000 1.250 8 P CA -0.502 62.687 63.100 0.149 0.000 0.793 8 P CB 0.438 32.293 31.700 0.258 0.000 1.011 9 A N 0.971 123.861 122.820 0.117 0.000 2.492 9 A HA 0.233 4.553 4.320 0.000 0.000 0.236 9 A C 0.443 178.114 177.584 0.144 0.000 1.078 9 A CA 0.097 52.197 52.037 0.104 0.000 0.773 9 A CB -0.486 18.558 19.000 0.073 0.000 1.023 9 A HN 0.659 nan 8.150 nan 0.000 0.504 10 E N 0.314 120.613 120.200 0.165 0.000 2.317 10 E HA 0.541 4.891 4.350 0.000 0.000 0.270 10 E C -1.480 175.248 176.600 0.214 0.000 0.885 10 E CA -0.817 55.741 56.400 0.264 0.000 0.760 10 E CB 1.579 31.522 29.700 0.406 0.000 1.227 10 E HN 0.596 nan 8.360 nan 0.000 0.434 11 H N 1.800 120.930 119.070 0.100 0.000 2.800 11 H HA 0.591 5.147 4.556 0.000 0.000 0.322 11 H C -1.902 173.369 175.328 -0.095 0.000 0.979 11 H CA -1.008 55.048 56.048 0.013 0.000 1.277 11 H CB 1.266 31.039 29.762 0.018 0.000 1.484 11 H HN 0.409 nan 8.280 nan 0.000 0.512 12 V N 7.366 127.349 119.914 0.114 0.000 2.924 12 V HA 0.418 4.538 4.120 0.000 0.000 0.300 12 V C -2.621 173.441 176.094 -0.054 0.000 1.227 12 V CA -1.496 60.677 62.300 -0.212 0.000 0.954 12 V CB 2.434 33.900 31.823 -0.595 0.000 1.055 12 V HN 0.669 nan 8.190 nan 0.000 0.429 13 P HA 0.457 nan 4.420 nan 0.000 0.275 13 P C -1.289 175.742 177.300 -0.448 0.000 1.228 13 P CA -0.186 62.573 63.100 -0.568 0.000 0.786 13 P CB 1.119 32.452 31.700 -0.612 0.000 0.927 14 V N 4.123 123.712 119.914 -0.542 0.000 2.444 14 V HA 0.278 4.399 4.120 0.000 0.000 0.294 14 V C -0.051 175.924 176.094 -0.199 0.000 1.022 14 V CA -0.616 61.476 62.300 -0.348 0.000 0.850 14 V CB 1.448 33.108 31.823 -0.271 0.000 0.992 14 V HN 0.386 nan 8.190 nan 0.000 0.426 15 I N 6.179 126.647 120.570 -0.170 0.000 2.304 15 I HA 0.380 4.550 4.170 0.000 0.000 0.291 15 I C -0.070 175.994 176.117 -0.089 0.000 1.018 15 I CA -0.273 60.962 61.300 -0.109 0.000 1.260 15 I CB 1.241 39.172 38.000 -0.115 0.000 1.390 15 I HN 0.392 nan 8.210 nan 0.000 0.475 16 L N 6.215 127.382 121.223 -0.093 0.000 2.275 16 L HA 0.421 4.761 4.340 0.000 0.000 0.288 16 L C 0.376 177.148 176.870 -0.164 0.000 1.046 16 L CA -0.319 54.392 54.840 -0.214 0.000 0.805 16 L CB 1.276 43.050 42.059 -0.475 0.000 1.193 16 L HN 0.602 nan 8.230 nan 0.000 0.426 17 E N 2.643 122.762 120.200 -0.135 0.000 2.176 17 E HA 0.254 4.604 4.350 0.000 0.000 0.267 17 E C -0.975 175.573 176.600 -0.088 0.000 0.893 17 E CA -0.455 55.893 56.400 -0.088 0.000 0.761 17 E CB 1.883 31.549 29.700 -0.057 0.000 1.133 17 E HN 0.498 nan 8.360 nan 0.000 0.409 18 S N 2.906 118.566 115.700 -0.066 0.000 2.545 18 S HA 0.266 4.736 4.470 0.000 0.000 0.275 18 S C -0.407 174.196 174.600 0.005 0.000 1.299 18 S CA -0.498 57.675 58.200 -0.046 0.000 1.048 18 S CB 0.825 64.011 63.200 -0.023 0.000 0.938 18 S HN 0.476 nan 8.310 nan 0.000 0.496 19 S N 3.081 118.784 115.700 0.005 0.000 2.585 19 S HA 0.517 4.988 4.470 0.000 0.000 0.277 19 S C 0.526 175.168 174.600 0.070 0.000 1.241 19 S CA -0.591 57.622 58.200 0.023 0.000 1.041 19 S CB 1.332 64.536 63.200 0.007 0.000 0.987 19 S HN 0.948 nan 8.310 nan 0.000 0.512 20 G N 0.582 109.422 108.800 0.066 0.000 2.367 20 G HA2 0.456 4.416 3.960 0.000 0.000 0.282 20 G HA3 0.456 4.416 3.960 0.000 0.000 0.282 20 G C 0.907 175.848 174.900 0.068 0.000 1.140 20 G CA 0.142 45.299 45.100 0.095 0.000 1.088 20 G HN 1.375 nan 8.290 nan 0.000 0.431 21 A N 1.591 124.474 122.820 0.105 0.000 1.871 21 A HA 0.167 4.487 4.320 0.000 0.000 0.212 21 A C 2.402 180.088 177.584 0.170 0.000 0.611 21 A CA 1.675 53.819 52.037 0.179 0.000 1.256 21 A CB -1.371 17.799 19.000 0.283 0.000 1.392 21 A HN 2.738 nan 8.150 nan 0.000 0.705 22 G N -1.262 107.618 108.800 0.132 0.000 4.731 22 G HA2 -0.248 3.713 3.960 0.000 0.000 0.266 22 G HA3 -0.248 3.713 3.960 0.000 0.000 0.266 22 G C 0.404 175.391 174.900 0.146 0.000 1.635 22 G CA 0.914 46.083 45.100 0.116 0.000 1.229 22 G HN 1.079 nan 8.290 nan 0.000 0.663 23 D N 0.677 121.186 120.400 0.182 0.000 2.349 23 D HA 0.367 5.007 4.640 0.000 0.000 0.224 23 D C 0.114 176.559 176.300 0.240 0.000 1.029 23 D CA 0.496 54.612 54.000 0.192 0.000 0.879 23 D CB 0.158 41.056 40.800 0.164 0.000 0.906 23 D HN 0.224 nan 8.370 nan 0.000 0.528 24 F N 1.877 121.870 119.950 0.073 0.000 2.547 24 F HA 0.332 4.859 4.527 0.000 0.000 0.316 24 F C -0.849 174.963 175.800 0.020 0.000 1.121 24 F CA -0.820 57.130 58.000 -0.083 0.000 0.911 24 F CB 1.222 40.156 39.000 -0.110 0.000 1.179 24 F HN -0.060 nan 8.300 nan 0.000 0.443 25 H N 4.903 123.192 119.070 -1.302 0.000 3.046 25 H HA 0.429 4.985 4.556 0.000 0.000 0.361 25 H C -2.083 172.469 175.328 -1.293 0.000 1.235 25 H CA -1.250 53.995 56.048 -1.337 0.000 1.146 25 H CB 1.631 31.080 29.762 -0.521 0.000 1.859 25 H HN 0.785 nan 8.280 nan 0.000 0.548 26 L N 2.745 123.524 121.223 -0.739 0.000 2.315 26 L HA 0.223 4.563 4.340 0.000 0.000 0.283 26 L C 0.584 177.383 176.870 -0.119 0.000 1.089 26 L CA -0.001 54.669 54.840 -0.282 0.000 0.833 26 L CB -0.272 41.802 42.059 0.024 0.000 1.170 26 L HN 0.748 nan 8.230 nan 0.000 0.442 27 I N 2.483 122.950 120.570 -0.172 0.000 2.277 27 I HA 0.054 4.224 4.170 0.000 0.000 0.243 27 I C 0.305 176.407 176.117 -0.025 0.000 1.094 27 I CA 0.844 62.094 61.300 -0.083 0.000 1.393 27 I CB 0.038 37.916 38.000 -0.204 0.000 1.078 27 I HN 0.708 nan 8.210 nan 0.000 0.417 28 D N -1.011 119.366 120.400 -0.039 0.000 2.710 28 D HA 0.396 5.036 4.640 0.000 0.000 0.276 28 D C -1.402 175.076 176.300 0.296 0.000 1.267 28 D CA -0.187 53.906 54.000 0.155 0.000 0.772 28 D CB 1.628 42.553 40.800 0.207 0.000 1.299 28 D HN 0.107 nan 8.370 nan 0.000 0.421 29 S N -0.402 115.650 115.700 0.586 0.000 2.587 29 S HA 0.930 5.400 4.470 0.000 0.000 0.269 29 S C -0.236 174.721 174.600 0.596 0.000 1.154 29 S CA -0.153 58.436 58.200 0.649 0.000 0.824 29 S CB 1.501 65.046 63.200 0.576 0.000 1.118 29 S HN 1.320 nan 8.310 nan 0.000 0.462 30 G N 0.613 109.532 108.800 0.199 0.000 2.353 30 G HA2 0.383 4.344 3.960 0.000 0.000 0.308 30 G HA3 0.383 4.344 3.960 0.000 0.000 0.308 30 G C -0.787 173.995 174.900 -0.196 0.000 1.418 30 G CA -0.220 44.787 45.100 -0.155 0.000 0.966 30 G HN 1.428 nan 8.290 nan 0.000 0.638 31 N N -0.965 117.595 118.700 -0.232 0.000 2.708 31 N HA -0.140 4.600 4.740 0.000 0.000 0.249 31 N C 1.581 176.996 175.510 -0.158 0.000 1.097 31 N CA 2.987 55.926 53.050 -0.184 0.000 0.710 31 N CB -1.142 37.226 38.487 -0.199 0.000 1.032 31 N HN 2.571 nan 8.380 nan 0.000 0.551 32 G N -1.788 106.902 108.800 -0.184 0.000 2.143 32 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 32 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 32 G C -0.102 174.782 174.900 -0.026 0.000 0.991 32 G CA 0.666 45.697 45.100 -0.116 0.000 0.689 32 G HN 0.465 nan 8.290 nan 0.000 0.522 33 L N -0.794 120.443 121.223 0.023 0.000 2.309 33 L HA 0.811 5.151 4.340 0.000 0.000 0.261 33 L C 0.154 177.236 176.870 0.354 0.000 1.021 33 L CA -1.273 53.688 54.840 0.203 0.000 0.823 33 L CB 2.266 44.491 42.059 0.276 0.000 1.366 33 L HN 0.282 nan 8.230 nan 0.000 0.423 34 K N 0.932 121.562 120.400 0.384 0.000 2.426 34 K HA 0.724 5.044 4.320 0.000 0.000 0.251 34 K C -1.713 174.967 176.600 0.134 0.000 0.941 34 K CA -0.851 55.633 56.287 0.328 0.000 0.808 34 K CB 2.853 35.521 32.500 0.279 0.000 1.265 34 K HN 0.318 nan 8.250 nan 0.000 0.432 35 L N 1.773 122.876 121.223 -0.201 0.000 2.316 35 L HA 0.417 4.757 4.340 0.000 0.000 0.280 35 L C -1.356 175.384 176.870 -0.216 0.000 1.006 35 L CA 0.113 54.668 54.840 -0.474 0.000 0.836 35 L CB 1.275 42.518 42.059 -1.360 0.000 1.221 35 L HN 0.788 nan 8.230 nan 0.000 0.418 36 E N 2.770 122.946 120.200 -0.040 0.000 2.256 36 E HA 0.471 4.821 4.350 0.000 0.000 0.267 36 E C -1.416 175.123 176.600 -0.101 0.000 0.892 36 E CA -0.918 55.457 56.400 -0.041 0.000 0.775 36 E CB 2.103 32.004 29.700 0.335 0.000 1.207 36 E HN 0.412 nan 8.360 nan 0.000 0.420 37 Q N 1.868 121.406 119.800 -0.436 0.000 2.314 37 Q HA 0.271 4.611 4.340 0.000 0.000 0.259 37 Q C -1.903 173.958 176.000 -0.232 0.000 0.951 37 Q CA -0.274 55.331 55.803 -0.329 0.000 0.909 37 Q CB 0.569 28.925 28.738 -0.637 0.000 1.236 37 Q HN 0.466 nan 8.270 nan 0.000 0.444 38 Y N 3.745 124.194 120.300 0.248 0.000 2.575 38 Y HA 0.488 5.039 4.550 0.000 0.000 0.326 38 Y C 1.129 177.288 175.900 0.433 0.000 0.979 38 Y CA 0.211 58.566 58.100 0.425 0.000 1.286 38 Y CB 1.240 40.068 38.460 0.614 0.000 1.093 38 Y HN 0.933 nan 8.280 nan 0.000 0.501 39 G N 2.318 111.339 108.800 0.368 0.000 2.629 39 G HA2 -0.402 3.559 3.960 0.000 0.000 0.313 39 G HA3 -0.402 3.559 3.960 0.000 0.000 0.313 39 G C 0.762 175.822 174.900 0.266 0.000 1.217 39 G CA 0.850 46.130 45.100 0.299 0.000 0.994 39 G HN 0.531 nan 8.290 nan 0.000 0.549 40 D N 0.119 120.703 120.400 0.307 0.000 2.355 40 D HA 0.181 4.822 4.640 0.000 0.000 0.218 40 D C 0.296 176.646 176.300 0.083 0.000 1.004 40 D CA 0.695 54.800 54.000 0.175 0.000 0.880 40 D CB 0.047 40.935 40.800 0.146 0.000 0.911 40 D HN 0.283 nan 8.370 nan 0.000 0.528 41 Y N 0.631 120.892 120.300 -0.065 0.000 2.331 41 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 41 Y C 0.677 176.580 175.900 0.004 0.000 0.992 41 Y CA -0.918 57.075 58.100 -0.177 0.000 1.121 41 Y CB 1.119 39.183 38.460 -0.661 0.000 1.184 41 Y HN -0.368 nan 8.280 nan 0.000 0.469 42 R N 3.536 124.084 120.500 0.080 0.000 2.229 42 R HA 0.646 4.986 4.340 0.000 0.000 0.328 42 R C -1.371 175.035 176.300 0.176 0.000 1.009 42 R CA -0.647 55.506 56.100 0.089 0.000 0.864 42 R CB 0.601 30.896 30.300 -0.008 0.000 1.085 42 R HN 0.583 nan 8.270 nan 0.000 0.453 43 V N 1.914 121.990 119.914 0.271 0.000 2.680 43 V HA 0.641 4.761 4.120 0.000 0.000 0.309 43 V C -0.724 175.560 176.094 0.317 0.000 1.052 43 V CA -0.780 61.753 62.300 0.388 0.000 0.908 43 V CB 2.044 34.211 31.823 0.574 0.000 1.001 43 V HN 0.415 nan 8.190 nan 0.000 0.431 44 V N 5.538 125.659 119.914 0.344 0.000 2.398 44 V HA 0.691 4.811 4.120 0.000 0.000 0.286 44 V C 0.190 176.476 176.094 0.319 0.000 1.026 44 V CA -0.466 62.013 62.300 0.298 0.000 0.868 44 V CB 1.436 33.445 31.823 0.310 0.000 0.982 44 V HN 1.038 nan 8.190 nan 0.000 0.443 45 R N 4.285 124.963 120.500 0.297 0.000 2.771 45 R HA 0.501 4.841 4.340 0.000 0.000 0.274 45 R C -2.948 173.480 176.300 0.214 0.000 0.987 45 R CA -2.058 54.187 56.100 0.242 0.000 0.908 45 R CB 2.483 32.935 30.300 0.255 0.000 1.213 45 R HN 0.366 nan 8.270 nan 0.000 0.468 46 P HA 0.005 nan 4.420 nan 0.000 0.266 46 P C -0.795 176.586 177.300 0.135 0.000 1.195 46 P CA 0.211 63.392 63.100 0.135 0.000 0.768 46 P CB 0.599 32.373 31.700 0.122 0.000 0.838 47 E N 1.879 122.141 120.200 0.104 0.000 2.642 47 E HA 0.454 4.804 4.350 0.000 0.000 0.284 47 E C 0.550 177.159 176.600 0.015 0.000 1.039 47 E CA -0.615 55.841 56.400 0.093 0.000 0.777 47 E CB 0.021 29.799 29.700 0.132 0.000 1.473 47 E HN 0.255 nan 8.360 nan 0.000 0.388 48 A N 3.841 126.675 122.820 0.023 0.000 1.940 48 A HA -0.258 4.062 4.320 0.000 0.000 0.219 48 A C 1.776 179.320 177.584 -0.068 0.000 1.176 48 A CA 1.940 53.967 52.037 -0.017 0.000 0.631 48 A CB -0.454 18.553 19.000 0.011 0.000 0.814 48 A HN 0.698 nan 8.150 nan 0.000 0.446 49 Q N -0.673 119.100 119.800 -0.045 0.000 2.472 49 Q HA 0.299 4.639 4.340 0.000 0.000 0.208 49 Q C 0.933 176.736 176.000 -0.328 0.000 0.958 49 Q CA 0.627 56.385 55.803 -0.075 0.000 0.932 49 Q CB -0.384 28.383 28.738 0.048 0.000 1.007 49 Q HN 0.458 nan 8.270 nan 0.000 0.508 50 A N 1.625 124.153 122.820 -0.486 0.000 3.026 50 A HA 0.162 4.482 4.320 0.000 0.000 0.272 50 A C 0.740 177.613 177.584 -1.185 0.000 1.782 50 A CA -0.253 51.052 52.037 -1.221 0.000 1.451 50 A CB -0.251 18.408 19.000 -0.568 0.000 1.081 50 A HN 0.330 nan 8.150 nan 0.000 0.611 51 L N -0.167 120.450 121.223 -1.009 0.000 2.291 51 L HA 0.077 4.417 4.340 0.000 0.000 0.214 51 L C 1.345 178.067 176.870 -0.247 0.000 1.120 51 L CA 0.637 55.236 54.840 -0.402 0.000 0.799 51 L CB -1.186 40.810 42.059 -0.106 0.000 0.925 51 L HN 0.890 nan 8.230 nan 0.000 0.446 52 W N 0.089 121.418 121.300 0.049 0.000 1.966 52 W HA 0.423 5.083 4.660 0.000 0.000 0.367 52 W C 0.561 177.099 176.519 0.032 0.000 1.451 52 W CA -1.220 56.149 57.345 0.041 0.000 1.538 52 W CB -0.306 29.186 29.460 0.053 0.000 1.251 52 W HN -0.274 nan 8.180 nan 0.000 0.671 53 R N 1.296 121.997 120.500 0.335 0.000 2.390 53 R HA 0.247 4.587 4.340 0.000 0.000 0.291 53 R C -2.173 174.303 176.300 0.293 0.000 1.070 53 R CA -1.590 54.627 56.100 0.195 0.000 1.014 53 R CB -0.012 30.366 30.300 0.131 0.000 1.007 53 R HN 0.082 nan 8.270 nan 0.000 0.466 54 P HA 0.006 nan 4.420 nan 0.000 0.268 54 P C 0.049 177.482 177.300 0.221 0.000 1.205 54 P CA 0.210 63.457 63.100 0.245 0.000 0.771 54 P CB 0.601 32.281 31.700 -0.034 0.000 0.858 55 L N 1.568 122.955 121.223 0.273 0.000 2.609 55 L HA 0.149 4.489 4.340 0.000 0.000 0.230 55 L C 0.428 177.411 176.870 0.188 0.000 1.087 55 L CA 0.078 55.029 54.840 0.184 0.000 0.874 55 L CB 0.342 42.484 42.059 0.138 0.000 1.114 55 L HN 0.138 nan 8.230 nan 0.000 0.488 56 V N 1.239 121.323 119.914 0.283 0.000 2.546 56 V HA 0.230 4.351 4.120 0.000 0.000 0.284 56 V C -1.984 174.291 176.094 0.302 0.000 1.050 56 V CA -1.542 60.912 62.300 0.258 0.000 0.981 56 V CB 1.059 33.022 31.823 0.233 0.000 0.990 56 V HN -0.025 nan 8.190 nan 0.000 0.474 57 P HA -0.002 nan 4.420 nan 0.000 0.266 57 P C 0.483 177.933 177.300 0.251 0.000 1.193 57 P CA 0.172 63.375 63.100 0.171 0.000 0.770 57 P CB 0.502 32.272 31.700 0.116 0.000 0.836 58 D N 2.281 122.776 120.400 0.158 0.000 2.221 58 D HA -0.194 4.446 4.640 0.000 0.000 0.204 58 D C 1.849 178.271 176.300 0.203 0.000 0.982 58 D CA 1.319 55.408 54.000 0.150 0.000 0.857 58 D CB -0.003 40.812 40.800 0.024 0.000 0.934 58 D HN 0.378 nan 8.370 nan 0.000 0.475 59 R N -0.267 120.320 120.500 0.146 0.000 2.091 59 R HA -0.127 4.213 4.340 0.000 0.000 0.238 59 R C 2.071 178.452 176.300 0.135 0.000 1.136 59 R CA 1.679 57.849 56.100 0.116 0.000 0.959 59 R CB -0.955 29.392 30.300 0.078 0.000 0.856 59 R HN 0.091 nan 8.270 nan 0.000 0.437 60 V N 0.244 120.252 119.914 0.157 0.000 2.343 60 V HA -0.206 3.914 4.120 0.000 0.000 0.247 60 V C 2.038 178.193 176.094 0.102 0.000 1.051 60 V CA 1.887 64.247 62.300 0.100 0.000 1.036 60 V CB -0.760 31.102 31.823 0.066 0.000 0.654 60 V HN 0.389 nan 8.190 nan 0.000 0.451 61 W N 0.165 121.491 121.300 0.042 0.000 2.388 61 W HA -0.120 4.540 4.660 0.000 0.000 0.294 61 W C 2.676 179.219 176.519 0.040 0.000 1.212 61 W CA 1.307 58.681 57.345 0.049 0.000 1.271 61 W CB -0.552 28.937 29.460 0.048 0.000 1.126 61 W HN 0.207 nan 8.180 nan 0.000 0.535 62 Q N -0.543 119.416 119.800 0.265 0.000 2.226 62 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 62 Q C 1.351 177.413 176.000 0.103 0.000 0.975 62 Q CA 1.090 56.985 55.803 0.153 0.000 0.866 62 Q CB -0.411 28.392 28.738 0.109 0.000 0.915 62 Q HN 0.145 nan 8.270 nan 0.000 0.440 63 N N -0.006 118.746 118.700 0.087 0.000 2.370 63 N HA 0.124 4.864 4.740 0.000 0.000 0.198 63 N C -0.926 174.600 175.510 0.027 0.000 1.156 63 N CA -0.027 53.049 53.050 0.043 0.000 0.839 63 N CB 0.184 38.687 38.487 0.026 0.000 0.989 63 N HN 0.183 nan 8.380 nan 0.000 0.468 64 A N -0.110 122.744 122.820 0.056 0.000 2.483 64 A HA 0.044 4.364 4.320 0.000 0.000 0.238 64 A C 0.890 178.503 177.584 0.047 0.000 1.070 64 A CA 0.038 52.108 52.037 0.056 0.000 0.770 64 A CB 0.321 19.386 19.000 0.110 0.000 1.008 64 A HN 0.282 nan 8.150 nan 0.000 0.497 65 D N 0.437 120.857 120.400 0.033 0.000 2.213 65 D HA 0.249 4.889 4.640 0.000 0.000 0.205 65 D C 0.575 176.956 176.300 0.134 0.000 0.961 65 D CA 1.761 55.761 54.000 0.001 0.000 0.853 65 D CB 0.185 40.876 40.800 -0.180 0.000 0.967 65 D HN 0.696 nan 8.370 nan 0.000 0.496 66 A N 0.466 123.400 122.820 0.191 0.000 2.459 66 A HA 0.627 4.948 4.320 0.000 0.000 0.296 66 A C -1.215 176.590 177.584 0.368 0.000 1.039 66 A CA -0.556 51.604 52.037 0.205 0.000 0.698 66 A CB 1.328 20.375 19.000 0.079 0.000 1.261 66 A HN 0.011 nan 8.150 nan 0.000 0.405 67 I N 2.034 122.763 120.570 0.266 0.000 2.447 67 I HA 0.360 4.530 4.170 0.000 0.000 0.287 67 I C -0.888 175.192 176.117 -0.062 0.000 1.023 67 I CA -0.417 60.990 61.300 0.179 0.000 1.083 67 I CB 1.848 39.881 38.000 0.055 0.000 1.245 67 I HN 0.683 nan 8.210 nan 0.000 0.434 68 F N 6.415 126.057 119.950 -0.513 0.000 2.410 68 F HA 0.574 5.102 4.527 0.000 0.000 0.348 68 F C 0.507 176.006 175.800 -0.501 0.000 1.106 68 F CA 0.005 57.384 58.000 -1.035 0.000 1.163 68 F CB 0.963 39.112 39.000 -1.418 0.000 1.129 68 F HN 0.544 nan 8.300 nan 0.000 0.516 69 T N 2.477 116.226 114.554 -1.342 0.000 2.901 69 T HA 0.898 5.248 4.350 0.000 0.000 0.293 69 T C -0.231 173.878 174.700 -0.985 0.000 1.084 69 T CA -0.155 61.446 62.100 -0.832 0.000 1.008 69 T CB 1.300 69.874 68.868 -0.489 0.000 1.170 69 T HN 1.643 nan 8.240 nan 0.000 0.509 70 G N 1.129 109.620 108.800 -0.515 0.000 2.422 70 G HA2 0.213 4.174 3.960 0.000 0.000 0.607 70 G HA3 0.213 4.174 3.960 0.000 0.000 0.607 70 G C -1.684 173.097 174.900 -0.200 0.000 1.270 70 G CA -0.337 44.553 45.100 -0.351 0.000 0.992 70 G HN 0.922 nan 8.290 nan 0.000 0.499 79 R N -0.779 119.395 120.500 -0.545 0.000 2.535 79 R HA 0.428 4.768 4.340 0.000 0.000 0.274 79 R C -1.827 174.197 176.300 -0.459 0.000 1.090 79 R CA -0.739 55.179 56.100 -0.304 0.000 0.930 79 R CB 1.451 31.626 30.300 -0.210 0.000 1.223 79 R HN 0.477 nan 8.270 nan 0.000 0.441 80 W N 3.559 124.708 121.300 -0.252 0.000 2.287 80 W HA 0.345 5.005 4.660 0.000 0.000 0.313 80 W C 0.507 176.578 176.519 -0.747 0.000 1.267 80 W CA -0.205 56.848 57.345 -0.486 0.000 1.201 80 W CB 0.900 29.991 29.460 -0.615 0.000 1.196 80 W HN 0.318 nan 8.180 nan 0.000 0.536 81 R N 2.941 123.170 120.500 -0.451 0.000 2.312 81 R HA 0.451 4.791 4.340 0.000 0.000 0.311 81 R C -1.584 174.388 176.300 -0.546 0.000 1.004 81 R CA -0.511 55.351 56.100 -0.396 0.000 0.902 81 R CB 0.193 30.373 30.300 -0.200 0.000 1.073 81 R HN 0.306 nan 8.270 nan 0.000 0.457 82 F N 7.437 127.380 119.950 -0.012 0.000 2.359 82 F HA 0.397 4.924 4.527 0.000 0.000 0.370 82 F C -1.577 174.199 175.800 -0.040 0.000 1.077 82 F CA -2.456 55.510 58.000 -0.057 0.000 1.136 82 F CB 1.929 40.864 39.000 -0.108 0.000 1.387 82 F HN 0.583 nan 8.300 nan 0.000 0.468 83 P HA -0.071 nan 4.420 nan 0.000 0.223 83 P C 0.665 177.991 177.300 0.043 0.000 1.151 83 P CA 1.307 64.438 63.100 0.053 0.000 0.787 83 P CB 0.415 32.138 31.700 0.039 0.000 0.788 84 K N -0.565 119.860 120.400 0.041 0.000 2.564 84 K HA 0.159 4.479 4.320 0.000 0.000 0.204 84 K C 0.661 177.262 176.600 0.001 0.000 1.073 84 K CA 0.078 56.368 56.287 0.004 0.000 1.137 84 K CB -0.267 32.215 32.500 -0.030 0.000 1.490 84 K HN -0.062 nan 8.250 nan 0.000 0.466 85 E N 0.736 120.919 120.200 -0.028 0.000 2.222 85 E HA 0.341 4.691 4.350 0.000 0.000 0.272 85 E C -0.869 175.697 176.600 -0.057 0.000 0.982 85 E CA -0.472 55.904 56.400 -0.040 0.000 0.842 85 E CB 1.727 31.386 29.700 -0.068 0.000 1.144 85 E HN 0.398 nan 8.360 nan 0.000 0.397 86 A N 2.839 125.624 122.820 -0.058 0.000 2.567 86 A HA 0.148 4.468 4.320 0.000 0.000 0.240 86 A C -0.008 177.368 177.584 -0.348 0.000 1.053 86 A CA 0.405 52.356 52.037 -0.143 0.000 0.755 86 A CB -0.183 18.773 19.000 -0.073 0.000 0.978 86 A HN 0.460 nan 8.150 nan 0.000 0.507 87 L N 2.409 123.127 121.223 -0.841 0.000 2.334 87 L HA 0.619 4.959 4.340 0.000 0.000 0.272 87 L C 1.173 177.721 176.870 -0.535 0.000 1.020 87 L CA -0.715 53.695 54.840 -0.716 0.000 0.812 87 L CB 1.775 43.344 42.059 -0.817 0.000 1.264 87 L HN 0.847 nan 8.230 nan 0.000 0.439 88 G N -0.293 108.395 108.800 -0.186 0.000 2.563 88 G HA2 0.095 4.055 3.960 0.000 0.000 0.283 88 G HA3 0.095 4.055 3.960 0.000 0.000 0.283 88 G C 0.482 175.413 174.900 0.052 0.000 1.309 88 G CA -0.234 44.830 45.100 -0.060 0.000 1.022 88 G HN 0.823 nan 8.290 nan 0.000 0.501 89 E N -1.492 118.753 120.200 0.074 0.000 2.107 89 E HA -0.030 4.320 4.350 0.000 0.000 0.191 89 E C 1.049 177.696 176.600 0.079 0.000 0.982 89 E CA 1.317 57.788 56.400 0.118 0.000 0.809 89 E CB 0.098 29.834 29.700 0.060 0.000 0.756 89 E HN 0.526 nan 8.360 nan 0.000 0.459 90 T N -2.369 112.204 114.554 0.032 0.000 2.901 90 T HA 0.551 4.901 4.350 0.000 0.000 0.293 90 T C -1.200 173.533 174.700 0.055 0.000 1.084 90 T CA -0.929 61.126 62.100 -0.075 0.000 1.008 90 T CB 1.353 70.110 68.868 -0.184 0.000 1.170 90 T HN 0.332 nan 8.240 nan 0.000 0.509 91 W N 0.334 121.364 121.300 -0.450 0.000 3.296 91 W HA 0.692 5.352 4.660 0.000 0.000 0.314 91 W C -3.305 173.015 176.519 -0.331 0.000 1.238 91 W CA -2.390 54.726 57.345 -0.381 0.000 1.193 91 W CB 0.672 29.773 29.460 -0.600 0.000 1.383 91 W HN 0.598 nan 8.180 nan 0.000 0.545 92 P HA 0.451 nan 4.420 nan 0.000 0.284 92 P C -1.028 176.036 177.300 -0.392 0.000 1.253 92 P CA -0.001 62.905 63.100 -0.323 0.000 0.800 92 P CB 2.173 33.777 31.700 -0.161 0.000 0.961 93 L N 0.991 121.807 121.223 -0.678 0.000 2.359 93 L HA 0.646 4.986 4.340 0.000 0.000 0.256 93 L C 0.029 176.449 176.870 -0.751 0.000 1.026 93 L CA -0.738 53.665 54.840 -0.728 0.000 0.828 93 L CB 2.324 43.717 42.059 -1.111 0.000 1.406 93 L HN 0.330 nan 8.230 nan 0.000 0.413 94 S N 1.242 116.734 115.700 -0.348 0.000 2.575 94 S HA 0.809 5.279 4.470 0.000 0.000 0.278 94 S C -1.471 173.239 174.600 0.183 0.000 1.139 94 S CA -0.426 57.727 58.200 -0.079 0.000 0.954 94 S CB 1.054 64.236 63.200 -0.029 0.000 1.054 94 S HN 0.466 nan 8.310 nan 0.000 0.483 95 L N 4.241 125.687 121.223 0.371 0.000 2.431 95 L HA 0.587 4.927 4.340 0.000 0.000 0.266 95 L C -0.499 176.545 176.870 0.290 0.000 0.978 95 L CA -0.989 54.087 54.840 0.394 0.000 0.822 95 L CB 1.783 44.205 42.059 0.605 0.000 1.310 95 L HN 0.777 nan 8.230 nan 0.000 0.409 96 L N 4.263 125.634 121.223 0.247 0.000 3.737 96 L HA -0.240 4.100 4.340 0.000 0.000 0.418 96 L C 0.957 177.898 176.870 0.118 0.000 1.216 96 L CA 1.555 56.510 54.840 0.192 0.000 0.915 96 L CB -1.090 41.132 42.059 0.272 0.000 1.834 96 L HN 1.084 nan 8.230 nan 0.000 0.943 97 G N -2.344 106.517 108.800 0.101 0.000 2.179 97 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 97 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 97 G C 0.246 175.175 174.900 0.049 0.000 0.977 97 G CA 0.098 45.235 45.100 0.062 0.000 0.641 97 G HN 0.910 nan 8.290 nan 0.000 0.533 98 V N 1.564 121.521 119.914 0.072 0.000 2.384 98 V HA 0.418 4.538 4.120 0.000 0.000 0.287 98 V C 0.416 176.590 176.094 0.134 0.000 1.020 98 V CA -0.881 61.457 62.300 0.063 0.000 0.850 98 V CB 1.607 33.426 31.823 -0.007 0.000 0.987 98 V HN 0.376 nan 8.190 nan 0.000 0.436 99 E N 4.841 125.076 120.200 0.059 0.000 2.343 99 E HA 0.615 4.965 4.350 0.000 0.000 0.269 99 E C -0.872 175.768 176.600 0.066 0.000 1.047 99 E CA -0.056 56.333 56.400 -0.019 0.000 0.874 99 E CB 1.505 31.167 29.700 -0.063 0.000 1.033 99 E HN 0.596 nan 8.360 nan 0.000 0.409 100 F N -1.173 118.686 119.950 -0.152 0.000 2.817 100 F HA 0.471 4.999 4.527 0.000 0.000 0.317 100 F C -2.067 173.554 175.800 -0.298 0.000 1.168 100 F CA -1.293 56.580 58.000 -0.211 0.000 0.911 100 F CB 0.771 39.639 39.000 -0.221 0.000 1.337 100 F HN 0.159 nan 8.300 nan 0.000 0.464 101 L N 2.063 123.161 121.223 -0.208 0.000 2.296 101 L HA 0.698 5.038 4.340 0.000 0.000 0.286 101 L C 0.591 177.076 176.870 -0.642 0.000 1.023 101 L CA -0.926 53.620 54.840 -0.490 0.000 0.812 101 L CB 1.512 43.335 42.059 -0.392 0.000 1.223 101 L HN 0.996 nan 8.230 nan 0.000 0.421 102 G N 2.418 110.452 108.800 -1.277 0.000 2.483 102 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 102 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 102 G C -0.635 173.330 174.900 -1.558 0.000 1.248 102 G CA -0.273 43.682 45.100 -1.907 0.000 0.838 102 G HN 0.653 nan 8.290 nan 0.000 0.566 103 R N 1.206 121.029 120.500 -1.128 0.000 2.548 103 R HA 0.355 4.695 4.340 0.000 0.000 0.280 103 R C -1.561 174.427 176.300 -0.520 0.000 1.061 103 R CA -0.761 54.920 56.100 -0.697 0.000 0.915 103 R CB 1.071 30.934 30.300 -0.729 0.000 1.210 103 R HN 0.343 nan 8.270 nan 0.000 0.442 104 F N 3.323 123.200 119.950 -0.122 0.000 2.390 104 F HA 0.277 4.804 4.527 0.000 0.000 0.361 104 F C 1.119 176.937 175.800 0.031 0.000 1.124 104 F CA -0.088 57.784 58.000 -0.214 0.000 1.149 104 F CB 1.597 40.364 39.000 -0.387 0.000 1.160 104 F HN 0.498 nan 8.300 nan 0.000 0.501 105 T N -0.798 113.989 114.554 0.388 0.000 2.819 105 T HA 0.670 5.020 4.350 0.000 0.000 0.271 105 T C 1.084 176.110 174.700 0.544 0.000 0.986 105 T CA -0.266 62.095 62.100 0.435 0.000 0.989 105 T CB 1.236 70.400 68.868 0.493 0.000 1.396 105 T HN 0.430 nan 8.240 nan 0.000 0.597 106 A N -0.695 122.310 122.820 0.308 0.000 2.235 106 A HA 0.403 4.723 4.320 0.000 0.000 0.208 106 A C 0.203 177.802 177.584 0.025 0.000 1.172 106 A CA 0.002 52.108 52.037 0.114 0.000 0.786 106 A CB -0.996 17.907 19.000 -0.162 0.000 0.804 106 A HN 0.578 nan 8.150 nan 0.000 0.479 107 F N -0.884 119.254 119.950 0.313 0.000 2.461 107 F HA 0.392 4.919 4.527 0.000 0.000 0.332 107 F C 1.871 177.400 175.800 -0.452 0.000 1.073 107 F CA -0.834 57.177 58.000 0.019 0.000 1.017 107 F CB 0.747 39.771 39.000 0.040 0.000 1.301 107 F HN 0.120 nan 8.300 nan 0.000 0.492 108 R N -0.094 119.970 120.500 -0.726 0.000 2.193 108 R HA -0.008 4.332 4.340 0.000 0.000 0.213 108 R C -0.269 175.892 176.300 -0.232 0.000 1.055 108 R CA 0.793 56.242 56.100 -1.085 0.000 0.995 108 R CB -0.686 29.101 30.300 -0.856 0.000 0.893 108 R HN 0.436 nan 8.270 nan 0.000 0.459 109 H N 1.631 120.688 119.070 -0.023 0.000 2.764 109 H HA 0.051 4.607 4.556 0.000 0.000 0.341 109 H C 1.217 176.529 175.328 -0.027 0.000 1.072 109 H CA -0.027 55.989 56.048 -0.054 0.000 1.444 109 H CB 1.903 31.642 29.762 -0.038 0.000 1.458 109 H HN 0.081 nan 8.280 nan 0.000 0.572 110 V N 0.229 120.106 119.914 -0.061 0.000 3.647 110 V HA 0.324 4.444 4.120 0.000 0.000 0.279 110 V C 1.357 177.168 176.094 -0.471 0.000 1.314 110 V CA 0.617 62.749 62.300 -0.281 0.000 1.125 110 V CB 0.068 31.635 31.823 -0.427 0.000 0.907 110 V HN 0.972 nan 8.190 nan 0.000 0.434 111 G N -0.882 107.702 108.800 -0.359 0.000 2.163 111 G HA2 -0.098 3.862 3.960 0.000 0.000 0.213 111 G HA3 -0.098 3.862 3.960 0.000 0.000 0.213 111 G C -0.123 174.541 174.900 -0.393 0.000 0.991 111 G CA 0.205 45.021 45.100 -0.473 0.000 0.653 111 G HN 1.458 nan 8.290 nan 0.000 0.518 112 V N -0.568 119.164 119.914 -0.303 0.000 3.098 112 V HA 0.722 4.843 4.120 0.000 0.000 0.294 112 V C -1.619 174.299 176.094 -0.293 0.000 1.351 112 V CA -1.162 61.022 62.300 -0.194 0.000 0.999 112 V CB 1.672 33.363 31.823 -0.221 0.000 1.104 112 V HN 0.466 nan 8.190 nan 0.000 0.438 113 F N 7.355 127.351 119.950 0.076 0.000 2.307 113 F HA 0.503 5.030 4.527 0.000 0.000 0.369 113 F C -1.385 174.373 175.800 -0.071 0.000 1.076 113 F CA -1.800 56.201 58.000 0.001 0.000 1.149 113 F CB 1.708 40.713 39.000 0.009 0.000 1.410 113 F HN 0.418 nan 8.300 nan 0.000 0.481 114 P HA -0.200 nan 4.420 nan 0.000 0.221 114 P C 1.303 178.442 177.300 -0.268 0.000 1.150 114 P CA 1.241 64.231 63.100 -0.183 0.000 0.800 114 P CB 0.197 31.597 31.700 -0.500 0.000 0.787 115 E N 0.787 120.869 120.200 -0.197 0.000 2.219 115 E HA -0.229 4.121 4.350 0.000 0.000 0.198 115 E C 1.522 177.913 176.600 -0.348 0.000 0.998 115 E CA 1.111 57.418 56.400 -0.155 0.000 0.818 115 E CB -1.004 28.681 29.700 -0.025 0.000 0.741 115 E HN 0.273 nan 8.360 nan 0.000 0.477 116 Q N 0.576 120.091 119.800 -0.475 0.000 2.500 116 Q HA 0.007 4.347 4.340 0.000 0.000 0.213 116 Q C 2.229 177.310 176.000 -1.531 0.000 0.974 116 Q CA 0.404 55.749 55.803 -0.765 0.000 0.918 116 Q CB -0.455 27.994 28.738 -0.483 0.000 0.980 116 Q HN 0.487 nan 8.270 nan 0.000 0.505 117 I N -0.063 119.656 120.570 -1.419 0.000 2.300 117 I HA -0.303 3.867 4.170 0.000 0.000 0.252 117 I C 1.762 177.654 176.117 -0.375 0.000 1.119 117 I CA 0.798 61.626 61.300 -0.786 0.000 1.384 117 I CB 0.133 38.012 38.000 -0.203 0.000 1.062 117 I HN -0.030 nan 8.210 nan 0.000 0.426 118 V N 0.629 120.281 119.914 -0.437 0.000 2.343 118 V HA -0.304 3.816 4.120 0.000 0.000 0.247 118 V C 2.360 178.279 176.094 -0.293 0.000 1.051 118 V CA 1.967 64.050 62.300 -0.362 0.000 1.036 118 V CB -1.031 30.488 31.823 -0.507 0.000 0.654 118 V HN 0.500 nan 8.190 nan 0.000 0.451 119 H N -1.913 117.014 119.070 -0.238 0.000 2.436 119 H HA -0.087 4.469 4.556 0.000 0.000 0.294 119 H C 2.141 177.605 175.328 0.226 0.000 1.048 119 H CA 1.289 57.306 56.048 -0.052 0.000 1.353 119 H CB -0.158 29.533 29.762 -0.117 0.000 1.414 119 H HN 0.493 nan 8.280 nan 0.000 0.536 120 W N 1.723 123.145 121.300 0.203 0.000 2.402 120 W HA -0.036 4.624 4.660 0.000 0.000 0.286 120 W C 2.118 178.710 176.519 0.122 0.000 1.221 120 W CA 0.219 57.657 57.345 0.154 0.000 1.257 120 W CB -0.838 28.681 29.460 0.097 0.000 1.120 120 W HN 0.325 nan 8.180 nan 0.000 0.551 121 E N -0.740 119.637 120.200 0.294 0.000 2.077 121 E HA -0.238 4.112 4.350 0.000 0.000 0.193 121 E C 1.920 178.613 176.600 0.155 0.000 0.989 121 E CA 1.703 58.208 56.400 0.176 0.000 0.800 121 E CB -0.745 29.016 29.700 0.101 0.000 0.746 121 E HN 0.281 nan 8.360 nan 0.000 0.452 122 W N 1.407 122.737 121.300 0.051 0.000 2.335 122 W HA -0.233 4.427 4.660 0.000 0.000 0.311 122 W C 2.016 178.577 176.519 0.069 0.000 1.213 122 W CA 1.244 58.615 57.345 0.043 0.000 1.274 122 W CB -0.402 29.083 29.460 0.041 0.000 1.148 122 W HN 0.088 nan 8.180 nan 0.000 0.498 123 L N 1.920 123.259 121.223 0.192 0.000 1.989 123 L HA -0.182 4.158 4.340 0.000 0.000 0.211 123 L C 2.628 179.407 176.870 -0.151 0.000 1.071 123 L CA 2.744 57.567 54.840 -0.028 0.000 0.749 123 L CB -1.365 40.871 42.059 0.294 0.000 0.890 123 L HN 0.109 nan 8.230 nan 0.000 0.431 124 K N -0.576 119.812 120.400 -0.021 0.000 2.032 124 K HA -0.264 4.056 4.320 0.000 0.000 0.209 124 K C 2.195 178.730 176.600 -0.108 0.000 1.048 124 K CA 1.827 58.093 56.287 -0.036 0.000 0.927 124 K CB -0.440 32.079 32.500 0.031 0.000 0.712 124 K HN 0.550 nan 8.250 nan 0.000 0.441 125 N N 0.268 118.880 118.700 -0.146 0.000 2.166 125 N HA -0.176 4.564 4.740 0.000 0.000 0.186 125 N C 1.649 177.003 175.510 -0.260 0.000 1.019 125 N CA 1.415 54.360 53.050 -0.175 0.000 0.856 125 N CB -0.074 38.319 38.487 -0.157 0.000 0.993 125 N HN 0.312 nan 8.380 nan 0.000 0.426 126 A N 0.759 123.307 122.820 -0.453 0.000 1.898 126 A HA -0.024 4.296 4.320 0.000 0.000 0.216 126 A C 2.520 179.945 177.584 -0.264 0.000 1.181 126 A CA 1.197 52.950 52.037 -0.473 0.000 0.620 126 A CB -0.658 17.817 19.000 -0.874 0.000 0.819 126 A HN 0.192 nan 8.150 nan 0.000 0.442 127 V N 0.127 119.912 119.914 -0.215 0.000 2.307 127 V HA -0.247 3.873 4.120 0.000 0.000 0.245 127 V C 2.378 178.418 176.094 -0.090 0.000 1.045 127 V CA 2.233 64.462 62.300 -0.119 0.000 1.024 127 V CB -0.869 30.904 31.823 -0.084 0.000 0.651 127 V HN 0.625 nan 8.190 nan 0.000 0.449 128 E N -0.037 120.109 120.200 -0.090 0.000 2.106 128 E HA -0.164 4.186 4.350 0.000 0.000 0.192 128 E C 2.277 178.839 176.600 -0.064 0.000 0.984 128 E CA 1.697 58.058 56.400 -0.065 0.000 0.806 128 E CB -0.255 29.412 29.700 -0.055 0.000 0.750 128 E HN 0.555 nan 8.360 nan 0.000 0.458 129 T N 1.078 115.582 114.554 -0.084 0.000 2.867 129 T HA -0.011 4.339 4.350 0.000 0.000 0.268 129 T C 0.803 175.468 174.700 -0.058 0.000 1.057 129 T CA 0.656 62.713 62.100 -0.071 0.000 1.136 129 T CB -0.071 68.745 68.868 -0.087 0.000 0.874 129 T HN 0.157 nan 8.240 nan 0.000 0.466 130 A N 2.801 125.582 122.820 -0.064 0.000 2.477 130 A HA 0.235 4.555 4.320 0.000 0.000 0.246 130 A C 0.898 178.463 177.584 -0.032 0.000 1.078 130 A CA -0.476 51.533 52.037 -0.046 0.000 0.770 130 A CB 0.211 19.183 19.000 -0.047 0.000 1.011 130 A HN 0.412 nan 8.150 nan 0.000 0.494 131 D N 0.898 121.285 120.400 -0.023 0.000 2.328 131 D HA 0.073 4.713 4.640 0.000 0.000 0.226 131 D C 0.525 176.816 176.300 -0.014 0.000 1.066 131 D CA 0.135 54.124 54.000 -0.017 0.000 0.861 131 D CB -0.170 40.622 40.800 -0.013 0.000 0.912 131 D HN 0.691 nan 8.370 nan 0.000 0.521 132 R N -0.629 119.862 120.500 -0.014 0.000 2.808 132 R HA 0.623 4.963 4.340 0.000 0.000 0.272 132 R C -2.991 173.301 176.300 -0.013 0.000 0.995 132 R CA -1.768 54.325 56.100 -0.011 0.000 0.917 132 R CB 0.518 30.814 30.300 -0.006 0.000 1.217 132 R HN -0.288 nan 8.270 nan 0.000 0.471 133 P HA 0.049 nan 4.420 nan 0.000 0.263 133 P C -0.752 176.544 177.300 -0.007 0.000 1.195 133 P CA 0.115 63.208 63.100 -0.013 0.000 0.762 133 P CB 0.592 32.283 31.700 -0.014 0.000 0.799 134 L N 3.541 124.762 121.223 -0.003 0.000 2.331 134 L HA 0.417 4.757 4.340 0.000 0.000 0.275 134 L C 0.837 177.726 176.870 0.031 0.000 1.022 134 L CA -0.912 53.937 54.840 0.014 0.000 0.812 134 L CB 1.470 43.536 42.059 0.013 0.000 1.257 134 L HN 0.228 nan 8.230 nan 0.000 0.435 135 K N 2.114 122.550 120.400 0.061 0.000 2.240 135 K HA 0.531 4.851 4.320 0.000 0.000 0.271 135 K C -1.150 175.585 176.600 0.224 0.000 1.018 135 K CA -0.537 55.822 56.287 0.119 0.000 0.874 135 K CB 2.101 34.632 32.500 0.051 0.000 1.098 135 K HN 0.218 nan 8.250 nan 0.000 0.458 136 V N 4.522 124.553 119.914 0.195 0.000 2.448 136 V HA 0.285 4.405 4.120 0.000 0.000 0.295 136 V C -0.827 175.309 176.094 0.069 0.000 1.025 136 V CA -0.983 61.403 62.300 0.142 0.000 0.859 136 V CB 1.459 33.325 31.823 0.071 0.000 0.988 136 V HN 0.545 nan 8.190 nan 0.000 0.431 137 L N 4.992 126.159 121.223 -0.094 0.000 2.295 137 L HA 0.644 4.984 4.340 0.000 0.000 0.285 137 L C -0.336 176.422 176.870 -0.187 0.000 1.035 137 L CA 0.121 54.750 54.840 -0.352 0.000 0.806 137 L CB 1.447 42.989 42.059 -0.861 0.000 1.214 137 L HN 0.654 nan 8.230 nan 0.000 0.426 138 N N 5.104 123.688 118.700 -0.193 0.000 2.569 138 N HA 0.392 5.133 4.740 0.000 0.000 0.254 138 N C -1.564 173.789 175.510 -0.262 0.000 1.004 138 N CA -0.322 52.632 53.050 -0.159 0.000 0.904 138 N CB 0.543 38.959 38.487 -0.118 0.000 1.165 138 N HN 0.610 nan 8.380 nan 0.000 0.513 139 L N 3.470 124.577 121.223 -0.193 0.000 2.312 139 L HA 0.460 4.800 4.340 0.000 0.000 0.281 139 L C 0.103 176.894 176.870 -0.131 0.000 1.070 139 L CA -0.805 53.868 54.840 -0.279 0.000 0.805 139 L CB 0.230 42.155 42.059 -0.223 0.000 1.174 139 L HN 0.528 nan 8.230 nan 0.000 0.434 140 F N 0.916 120.686 119.950 -0.299 0.000 3.040 140 F HA -0.211 4.316 4.527 0.000 0.000 0.298 140 F C 1.553 177.243 175.800 -0.184 0.000 0.948 140 F CA 0.511 58.358 58.000 -0.254 0.000 1.022 140 F CB -1.802 37.032 39.000 -0.275 0.000 1.023 140 F HN 0.708 nan 8.300 nan 0.000 0.742 141 G N -1.318 107.350 108.800 -0.219 0.000 2.534 141 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 141 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 141 G C 0.533 175.560 174.900 0.212 0.000 1.128 141 G CA 0.900 45.839 45.100 -0.269 0.000 0.784 141 G HN 0.635 nan 8.290 nan 0.000 0.542 142 Y N 0.781 121.144 120.300 0.106 0.000 2.887 142 Y HA -0.430 4.120 4.550 0.000 0.000 0.467 142 Y C 2.193 178.262 175.900 0.283 0.000 1.191 142 Y CA 2.557 60.771 58.100 0.191 0.000 2.539 142 Y CB -1.238 37.316 38.460 0.157 0.000 1.225 142 Y HN 0.301 nan 8.280 nan 0.000 0.630 143 T N -0.048 114.330 114.554 -0.294 0.000 3.160 143 T HA 0.388 4.738 4.350 0.000 0.000 0.257 143 T C 1.489 176.149 174.700 -0.067 0.000 1.147 143 T CA 1.196 63.130 62.100 -0.276 0.000 1.064 143 T CB -0.745 67.773 68.868 -0.582 0.000 0.949 143 T HN 2.091 nan 8.240 nan 0.000 0.526 144 G N 0.466 109.353 108.800 0.146 0.000 2.143 144 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 144 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 144 G C 0.792 175.668 174.900 -0.041 0.000 0.991 144 G CA 0.136 45.365 45.100 0.215 0.000 0.689 144 G HN 0.511 nan 8.290 nan 0.000 0.522 145 V N 0.332 120.096 119.914 -0.250 0.000 2.343 145 V HA -0.096 4.024 4.120 0.000 0.000 0.247 145 V C 3.219 178.886 176.094 -0.712 0.000 1.051 145 V CA 3.043 64.984 62.300 -0.598 0.000 1.036 145 V CB -0.981 30.223 31.823 -1.033 0.000 0.654 145 V HN 0.972 nan 8.190 nan 0.000 0.451 146 A N -0.295 122.189 122.820 -0.561 0.000 1.933 146 A HA -0.211 4.109 4.320 0.000 0.000 0.218 146 A C 2.486 179.976 177.584 -0.158 0.000 1.175 146 A CA 2.241 54.054 52.037 -0.373 0.000 0.628 146 A CB -0.687 18.358 19.000 0.075 0.000 0.814 146 A HN 0.518 nan 8.150 nan 0.000 0.444 147 S N 0.012 115.676 115.700 -0.060 0.000 2.368 147 S HA -0.111 4.359 4.470 0.000 0.000 0.225 147 S C 1.810 176.354 174.600 -0.095 0.000 1.030 147 S CA 1.557 59.737 58.200 -0.034 0.000 0.999 147 S CB -0.470 62.775 63.200 0.074 0.000 0.844 147 S HN 0.532 nan 8.310 nan 0.000 0.459 148 L N 0.933 122.089 121.223 -0.112 0.000 2.093 148 L HA -0.050 4.290 4.340 0.000 0.000 0.208 148 L C 2.355 179.154 176.870 -0.117 0.000 1.085 148 L CA 0.705 55.484 54.840 -0.102 0.000 0.755 148 L CB -0.807 41.197 42.059 -0.092 0.000 0.904 148 L HN 0.182 nan 8.230 nan 0.000 0.435 149 V N 0.480 120.285 119.914 -0.182 0.000 2.287 149 V HA -0.328 3.792 4.120 0.000 0.000 0.248 149 V C 2.818 178.875 176.094 -0.062 0.000 1.053 149 V CA 2.014 64.239 62.300 -0.125 0.000 1.027 149 V CB -0.859 30.869 31.823 -0.158 0.000 0.646 149 V HN 0.492 nan 8.190 nan 0.000 0.447 150 A N -0.225 122.560 122.820 -0.058 0.000 1.902 150 A HA -0.103 4.217 4.320 0.000 0.000 0.217 150 A C 2.418 179.975 177.584 -0.046 0.000 1.181 150 A CA 2.098 54.114 52.037 -0.034 0.000 0.623 150 A CB -0.814 18.176 19.000 -0.018 0.000 0.818 150 A HN 0.581 nan 8.150 nan 0.000 0.443 151 A N -0.152 122.630 122.820 -0.063 0.000 1.902 151 A HA 0.165 4.485 4.320 0.000 0.000 0.217 151 A C 2.483 180.041 177.584 -0.045 0.000 1.181 151 A CA 2.053 54.053 52.037 -0.062 0.000 0.623 151 A CB -0.984 17.967 19.000 -0.081 0.000 0.818 151 A HN 1.079 nan 8.150 nan 0.000 0.443 152 A N -0.368 122.428 122.820 -0.041 0.000 1.972 152 A HA 0.220 4.540 4.320 0.000 0.000 0.219 152 A C 2.305 179.874 177.584 -0.025 0.000 1.169 152 A CA 1.788 53.808 52.037 -0.029 0.000 0.635 152 A CB -0.719 18.266 19.000 -0.025 0.000 0.810 152 A HN 1.065 nan 8.150 nan 0.000 0.446 153 A N -2.116 120.687 122.820 -0.028 0.000 2.208 153 A HA 0.411 4.731 4.320 0.000 0.000 0.209 153 A C 1.680 179.246 177.584 -0.031 0.000 1.161 153 A CA 1.332 53.351 52.037 -0.029 0.000 0.782 153 A CB -0.585 18.394 19.000 -0.034 0.000 0.816 153 A HN 1.788 nan 8.150 nan 0.000 0.477 154 G N -2.594 106.188 108.800 -0.030 0.000 2.175 154 G HA2 0.216 4.176 3.960 0.000 0.000 0.182 154 G HA3 0.216 4.176 3.960 0.000 0.000 0.182 154 G C 0.308 175.192 174.900 -0.028 0.000 1.003 154 G CA 0.052 45.136 45.100 -0.028 0.000 0.666 154 G HN 1.375 nan 8.290 nan 0.000 0.506 155 A N 0.102 122.905 122.820 -0.029 0.000 2.322 155 A HA 0.691 5.011 4.320 0.000 0.000 0.269 155 A C 0.402 177.970 177.584 -0.027 0.000 1.094 155 A CA 0.459 52.484 52.037 -0.021 0.000 0.807 155 A CB 0.568 19.560 19.000 -0.013 0.000 1.047 155 A HN 0.752 nan 8.150 nan 0.000 0.487 156 E N 1.437 121.630 120.200 -0.013 0.000 2.105 156 E HA 0.451 4.801 4.350 0.000 0.000 0.285 156 E C -1.175 175.424 176.600 -0.001 0.000 1.055 156 E CA -0.352 56.038 56.400 -0.017 0.000 0.843 156 E CB 0.538 30.234 29.700 -0.006 0.000 1.067 156 E HN 0.349 nan 8.360 nan 0.000 0.398 157 V N 4.137 124.016 119.914 -0.060 0.000 2.581 157 V HA 0.370 4.490 4.120 0.000 0.000 0.303 157 V C -0.066 175.956 176.094 -0.121 0.000 1.041 157 V CA -0.728 61.522 62.300 -0.083 0.000 0.907 157 V CB 2.040 33.768 31.823 -0.158 0.000 0.994 157 V HN 0.732 nan 8.190 nan 0.000 0.442 158 T N 3.936 118.446 114.554 -0.074 0.000 2.815 158 T HA 0.343 4.693 4.350 0.000 0.000 0.289 158 T C -0.759 173.831 174.700 -0.183 0.000 1.000 158 T CA -0.255 61.776 62.100 -0.114 0.000 0.958 158 T CB 0.191 69.102 68.868 0.070 0.000 0.944 158 T HN 0.737 nan 8.240 nan 0.000 0.442 159 H N 3.434 122.294 119.070 -0.350 0.000 2.504 159 H HA 0.584 5.140 4.556 0.000 0.000 0.322 159 H C -1.400 173.790 175.328 -0.229 0.000 1.055 159 H CA -0.508 55.386 56.048 -0.256 0.000 1.231 159 H CB 0.895 30.487 29.762 -0.284 0.000 1.417 159 H HN 0.322 nan 8.280 nan 0.000 0.472 160 V N 6.537 126.187 119.914 -0.440 0.000 2.409 160 V HA 0.266 4.386 4.120 0.000 0.000 0.291 160 V C -0.087 175.759 176.094 -0.414 0.000 1.020 160 V CA -0.669 61.371 62.300 -0.433 0.000 0.848 160 V CB 1.642 33.122 31.823 -0.570 0.000 0.990 160 V HN 0.786 nan 8.190 nan 0.000 0.430 161 D N 2.841 123.099 120.400 -0.237 0.000 2.927 161 D HA 0.491 5.131 4.640 0.000 0.000 0.219 161 D C 0.507 176.709 176.300 -0.164 0.000 1.248 161 D CA -0.139 53.748 54.000 -0.187 0.000 0.861 161 D CB 2.840 43.644 40.800 0.007 0.000 1.677 161 D HN 0.488 nan 8.370 nan 0.000 0.511 162 A N 2.307 125.018 122.820 -0.181 0.000 2.066 162 A HA 0.006 4.326 4.320 0.000 0.000 0.218 162 A C 1.131 178.651 177.584 -0.105 0.000 1.157 162 A CA 0.734 52.680 52.037 -0.152 0.000 0.670 162 A CB 0.061 18.977 19.000 -0.139 0.000 0.804 162 A HN 0.292 nan 8.150 nan 0.000 0.453 163 S N -0.440 115.205 115.700 -0.092 0.000 2.430 163 S HA 0.275 4.745 4.470 0.000 0.000 0.289 163 S C 0.922 175.428 174.600 -0.157 0.000 1.143 163 S CA -0.419 57.713 58.200 -0.112 0.000 1.067 163 S CB 0.889 64.017 63.200 -0.119 0.000 0.964 163 S HN 0.457 nan 8.310 nan 0.000 0.485 164 K N 4.578 124.886 120.400 -0.153 0.000 2.097 164 K HA -0.125 4.195 4.320 0.000 0.000 0.206 164 K C 2.020 178.447 176.600 -0.290 0.000 1.049 164 K CA 1.473 57.653 56.287 -0.179 0.000 0.933 164 K CB -0.132 32.290 32.500 -0.129 0.000 0.717 164 K HN 0.685 nan 8.250 nan 0.000 0.442 165 K N 0.027 120.208 120.400 -0.364 0.000 2.057 165 K HA -0.143 4.177 4.320 0.000 0.000 0.207 165 K C 1.938 177.923 176.600 -1.025 0.000 1.049 165 K CA 1.352 57.255 56.287 -0.639 0.000 0.931 165 K CB -0.194 31.928 32.500 -0.630 0.000 0.714 165 K HN 0.238 nan 8.250 nan 0.000 0.440 166 A N 1.349 123.710 122.820 -0.764 0.000 1.930 166 A HA -0.108 4.212 4.320 0.000 0.000 0.217 166 A C 2.014 179.438 177.584 -0.268 0.000 1.175 166 A CA 1.090 52.834 52.037 -0.489 0.000 0.627 166 A CB -0.431 18.516 19.000 -0.089 0.000 0.815 166 A HN 0.285 nan 8.150 nan 0.000 0.443 167 I N 0.098 120.509 120.570 -0.265 0.000 2.208 167 I HA -0.214 3.956 4.170 0.000 0.000 0.245 167 I C 2.688 178.510 176.117 -0.490 0.000 1.097 167 I CA 1.614 62.720 61.300 -0.325 0.000 1.363 167 I CB -1.878 35.979 38.000 -0.237 0.000 1.051 167 I HN 0.369 nan 8.210 nan 0.000 0.413 168 G N 0.237 108.788 108.800 -0.415 0.000 2.446 168 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 168 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 168 G C 1.383 176.153 174.900 -0.217 0.000 1.168 168 G CA 0.359 45.252 45.100 -0.345 0.000 0.771 168 G HN 0.266 nan 8.290 nan 0.000 0.551 169 W N 1.096 122.239 121.300 -0.263 0.000 2.358 169 W HA 0.081 4.741 4.660 0.000 0.000 0.303 169 W C 2.965 179.290 176.519 -0.323 0.000 1.208 169 W CA 0.834 58.023 57.345 -0.260 0.000 1.274 169 W CB -1.260 28.052 29.460 -0.246 0.000 1.138 169 W HN 0.337 nan 8.180 nan 0.000 0.515 170 A N 0.435 123.149 122.820 -0.177 0.000 1.902 170 A HA -0.208 4.112 4.320 0.000 0.000 0.217 170 A C 2.066 179.345 177.584 -0.508 0.000 1.181 170 A CA 1.939 53.774 52.037 -0.336 0.000 0.623 170 A CB -0.693 18.023 19.000 -0.474 0.000 0.818 170 A HN 0.285 nan 8.150 nan 0.000 0.443 171 K N -0.342 119.595 120.400 -0.771 0.000 2.097 171 K HA -0.144 4.176 4.320 0.000 0.000 0.206 171 K C 1.925 178.358 176.600 -0.278 0.000 1.049 171 K CA 1.479 57.367 56.287 -0.665 0.000 0.933 171 K CB -0.171 31.893 32.500 -0.726 0.000 0.717 171 K HN 0.616 nan 8.250 nan 0.000 0.442 172 E N 0.696 120.773 120.200 -0.204 0.000 2.077 172 E HA -0.163 4.187 4.350 0.000 0.000 0.193 172 E C 1.776 178.322 176.600 -0.090 0.000 0.989 172 E CA 0.906 57.239 56.400 -0.112 0.000 0.800 172 E CB -0.020 29.640 29.700 -0.067 0.000 0.746 172 E HN 0.272 nan 8.360 nan 0.000 0.452 173 N N 0.943 119.590 118.700 -0.089 0.000 2.120 173 N HA -0.199 4.542 4.740 0.000 0.000 0.188 173 N C 1.765 177.267 175.510 -0.013 0.000 1.024 173 N CA 0.908 53.934 53.050 -0.041 0.000 0.852 173 N CB -0.388 38.081 38.487 -0.032 0.000 1.003 173 N HN 0.240 nan 8.380 nan 0.000 0.424 174 Q N 0.822 120.623 119.800 0.002 0.000 2.077 174 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 174 Q C 1.770 177.784 176.000 0.024 0.000 0.989 174 Q CA 1.537 57.378 55.803 0.063 0.000 0.853 174 Q CB 0.079 28.931 28.738 0.190 0.000 0.907 174 Q HN 0.124 nan 8.270 nan 0.000 0.418 175 V N 0.844 120.752 119.914 -0.010 0.000 2.261 175 V HA -0.266 3.854 4.120 0.000 0.000 0.246 175 V C 2.341 178.422 176.094 -0.021 0.000 1.047 175 V CA 1.570 63.860 62.300 -0.017 0.000 1.015 175 V CB -0.645 31.157 31.823 -0.035 0.000 0.642 175 V HN 0.397 nan 8.190 nan 0.000 0.446 176 L N 0.800 122.003 121.223 -0.033 0.000 2.079 176 L HA -0.122 4.219 4.340 0.000 0.000 0.210 176 L C 2.269 179.122 176.870 -0.028 0.000 1.081 176 L CA 2.331 57.147 54.840 -0.041 0.000 0.752 176 L CB -0.732 41.288 42.059 -0.065 0.000 0.896 176 L HN 0.266 nan 8.230 nan 0.000 0.433 177 A N -1.268 121.545 122.820 -0.012 0.000 2.208 177 A HA 0.345 4.666 4.320 0.000 0.000 0.209 177 A C 1.636 179.218 177.584 -0.003 0.000 1.161 177 A CA 0.640 52.675 52.037 -0.003 0.000 0.782 177 A CB -0.895 18.110 19.000 0.008 0.000 0.816 177 A HN 0.784 nan 8.150 nan 0.000 0.477 178 G N -1.111 107.687 108.800 -0.003 0.000 2.198 178 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 178 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 178 G C 0.302 175.204 174.900 0.004 0.000 1.042 178 G CA 0.443 45.542 45.100 -0.002 0.000 0.791 178 G HN 0.564 nan 8.290 nan 0.000 0.502 179 L N -0.593 120.637 121.223 0.013 0.000 2.965 179 L HA 0.290 4.630 4.340 0.000 0.000 0.254 179 L C 1.823 178.714 176.870 0.035 0.000 1.220 179 L CA -0.079 54.771 54.840 0.017 0.000 1.023 179 L CB 0.334 42.402 42.059 0.015 0.000 1.355 179 L HN 0.172 nan 8.230 nan 0.000 0.545 180 E N 0.059 120.279 120.200 0.034 0.000 2.160 180 E HA -0.217 4.133 4.350 0.000 0.000 0.195 180 E C 1.574 178.197 176.600 0.039 0.000 0.991 180 E CA 1.016 57.443 56.400 0.045 0.000 0.810 180 E CB 0.030 29.745 29.700 0.025 0.000 0.742 180 E HN 0.348 nan 8.360 nan 0.000 0.466 181 Q N -0.331 119.480 119.800 0.019 0.000 2.360 181 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 181 Q C 0.193 176.192 176.000 -0.001 0.000 0.915 181 Q CA 0.292 56.101 55.803 0.009 0.000 0.943 181 Q CB 0.432 29.172 28.738 0.003 0.000 1.064 181 Q HN 0.212 nan 8.270 nan 0.000 0.511 182 A N 3.255 126.072 122.820 -0.005 0.000 2.351 182 A HA 0.356 4.676 4.320 0.000 0.000 0.257 182 A C -1.968 175.587 177.584 -0.048 0.000 1.087 182 A CA -1.124 50.898 52.037 -0.027 0.000 0.798 182 A CB -0.164 18.816 19.000 -0.032 0.000 1.033 182 A HN -0.052 nan 8.150 nan 0.000 0.488 183 P HA 0.264 nan 4.420 nan 0.000 0.263 183 P C -1.039 176.169 177.300 -0.153 0.000 1.601 183 P CA 0.653 63.703 63.100 -0.082 0.000 1.161 183 P CB -0.329 31.337 31.700 -0.058 0.000 1.730 184 I N 3.130 123.554 120.570 -0.243 0.000 2.410 184 I HA 0.375 4.545 4.170 0.000 0.000 0.286 184 I C 0.747 176.495 176.117 -0.615 0.000 1.009 184 I CA -0.929 60.070 61.300 -0.502 0.000 1.111 184 I CB 2.357 39.892 38.000 -0.774 0.000 1.262 184 I HN 0.085 nan 8.210 nan 0.000 0.443 185 R N 6.399 126.611 120.500 -0.480 0.000 2.207 185 R HA 0.314 4.654 4.340 0.000 0.000 0.334 185 R C -1.696 174.380 176.300 -0.373 0.000 1.013 185 R CA -0.426 55.478 56.100 -0.325 0.000 0.858 185 R CB 0.688 30.914 30.300 -0.124 0.000 1.094 185 R HN 0.528 nan 8.270 nan 0.000 0.457 186 W N 6.446 127.701 121.300 -0.075 0.000 2.332 186 W HA 0.346 5.006 4.660 0.000 0.000 0.306 186 W C -0.275 176.170 176.519 -0.124 0.000 1.149 186 W CA -0.849 56.437 57.345 -0.098 0.000 1.271 186 W CB 0.963 30.351 29.460 -0.120 0.000 1.243 186 W HN 0.228 nan 8.180 nan 0.000 0.459 187 I N 4.457 125.044 120.570 0.029 0.000 2.354 187 I HA 0.110 4.280 4.170 0.000 0.000 0.286 187 I C -0.289 175.748 176.117 -0.134 0.000 1.007 187 I CA -0.911 60.285 61.300 -0.173 0.000 1.167 187 I CB 1.103 38.740 38.000 -0.604 0.000 1.320 187 I HN 0.394 nan 8.210 nan 0.000 0.458 188 C N 7.453 126.697 119.300 -0.094 0.000 2.168 188 C HA 0.599 5.059 4.460 0.000 0.000 0.333 188 C C 0.157 175.056 174.990 -0.152 0.000 1.106 188 C CA 0.086 59.041 59.018 -0.106 0.000 1.574 188 C CB -1.053 26.642 27.740 -0.075 0.000 2.055 188 C HN 0.938 nan 8.230 nan 0.000 0.473 189 E N 2.931 123.011 120.200 -0.200 0.000 2.401 189 E HA 0.211 4.561 4.350 0.000 0.000 0.280 189 E C -1.492 174.970 176.600 -0.231 0.000 1.039 189 E CA -0.607 55.666 56.400 -0.212 0.000 0.814 189 E CB 1.225 30.841 29.700 -0.139 0.000 1.275 189 E HN 0.658 nan 8.360 nan 0.000 0.448 190 D N 1.370 121.645 120.400 -0.208 0.000 2.533 190 D HA 0.211 4.851 4.640 0.000 0.000 0.236 190 D C -0.083 176.076 176.300 -0.234 0.000 1.137 190 D CA 0.771 54.650 54.000 -0.202 0.000 0.867 190 D CB 0.828 41.560 40.800 -0.113 0.000 1.170 190 D HN 0.579 nan 8.370 nan 0.000 0.474 194 F N 4.025 123.912 119.950 -0.104 0.000 2.069 194 F HA -0.127 4.400 4.527 0.000 0.000 0.298 194 F C 1.874 177.641 175.800 -0.055 0.000 1.113 194 F CA 2.366 60.312 58.000 -0.090 0.000 1.214 194 F CB -0.157 38.762 39.000 -0.135 0.000 0.978 194 F HN 0.253 nan 8.300 nan 0.000 0.474 195 I N -1.255 119.246 120.570 -0.115 0.000 2.394 195 I HA -0.216 3.954 4.170 0.000 0.000 0.251 195 I C 2.338 178.365 176.117 -0.150 0.000 1.136 195 I CA 1.625 62.820 61.300 -0.175 0.000 1.425 195 I CB -1.090 36.885 38.000 -0.041 0.000 1.079 195 I HN 0.330 nan 8.210 nan 0.000 0.425 196 Q N 1.402 121.150 119.800 -0.086 0.000 2.119 196 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 196 Q C 2.432 178.375 176.000 -0.095 0.000 0.972 196 Q CA 1.360 57.128 55.803 -0.059 0.000 0.847 196 Q CB 0.060 28.791 28.738 -0.011 0.000 0.903 196 Q HN 0.550 nan 8.270 nan 0.000 0.433 197 R N -0.020 120.398 120.500 -0.137 0.000 2.092 197 R HA -0.102 4.238 4.340 0.000 0.000 0.231 197 R C 2.125 178.297 176.300 -0.213 0.000 1.119 197 R CA 1.112 57.122 56.100 -0.150 0.000 0.970 197 R CB -0.015 30.206 30.300 -0.132 0.000 0.864 197 R HN 0.249 nan 8.270 nan 0.000 0.440 198 E N 0.772 120.759 120.200 -0.356 0.000 2.077 198 E HA -0.237 4.113 4.350 0.000 0.000 0.193 198 E C 1.806 178.318 176.600 -0.147 0.000 0.989 198 E CA 1.057 57.275 56.400 -0.302 0.000 0.800 198 E CB -0.077 29.401 29.700 -0.371 0.000 0.746 198 E HN 0.449 nan 8.360 nan 0.000 0.452 199 E N 0.956 121.088 120.200 -0.114 0.000 2.058 199 E HA -0.220 4.130 4.350 0.000 0.000 0.194 199 E C 2.272 178.835 176.600 -0.062 0.000 0.997 199 E CA 0.898 57.258 56.400 -0.065 0.000 0.801 199 E CB 0.006 29.678 29.700 -0.046 0.000 0.746 199 E HN 0.018 nan 8.360 nan 0.000 0.450 200 R N 0.420 120.879 120.500 -0.068 0.000 2.096 200 R HA -0.121 4.220 4.340 0.000 0.000 0.235 200 R C 2.287 178.554 176.300 -0.055 0.000 1.127 200 R CA 1.441 57.508 56.100 -0.054 0.000 0.968 200 R CB -0.085 30.185 30.300 -0.050 0.000 0.861 200 R HN 0.131 nan 8.270 nan 0.000 0.440 201 R N -1.198 119.260 120.500 -0.071 0.000 2.189 201 R HA -0.018 4.322 4.340 0.000 0.000 0.218 201 R C 1.078 177.340 176.300 -0.063 0.000 1.074 201 R CA 0.768 56.828 56.100 -0.066 0.000 0.991 201 R CB 0.097 30.347 30.300 -0.083 0.000 0.883 201 R HN 0.529 nan 8.270 nan 0.000 0.457 202 G N 0.521 109.282 108.800 -0.065 0.000 2.137 202 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 202 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 202 G C -0.084 174.769 174.900 -0.077 0.000 1.002 202 G CA 0.177 45.241 45.100 -0.059 0.000 0.702 202 G HN 0.289 nan 8.290 nan 0.000 0.515 203 S N 0.310 115.951 115.700 -0.099 0.000 2.585 203 S HA 0.676 5.146 4.470 0.000 0.000 0.273 203 S C 0.664 175.165 174.600 -0.165 0.000 1.339 203 S CA 0.627 58.732 58.200 -0.159 0.000 1.028 203 S CB 1.350 64.446 63.200 -0.174 0.000 0.906 203 S HN 1.312 nan 8.310 nan 0.000 0.528 204 T N 0.022 114.402 114.554 -0.289 0.000 2.903 204 T HA 0.711 5.062 4.350 0.000 0.000 0.299 204 T C -1.505 172.934 174.700 -0.436 0.000 1.093 204 T CA -0.683 61.296 62.100 -0.201 0.000 1.002 204 T CB 0.776 69.591 68.868 -0.087 0.000 1.127 204 T HN 0.438 nan 8.240 nan 0.000 0.488 205 Y N -0.109 120.209 120.300 0.029 0.000 2.512 205 Y HA 0.423 4.973 4.550 0.000 0.000 0.348 205 Y C 0.809 176.751 175.900 0.069 0.000 0.990 205 Y CA -1.057 57.071 58.100 0.047 0.000 1.033 205 Y CB 2.040 40.534 38.460 0.057 0.000 1.259 205 Y HN 0.674 nan 8.280 nan 0.000 0.461 206 D N 1.468 122.000 120.400 0.221 0.000 2.213 206 D HA 0.118 4.758 4.640 0.000 0.000 0.205 206 D C 0.015 176.452 176.300 0.228 0.000 0.961 206 D CA 1.436 55.544 54.000 0.181 0.000 0.853 206 D CB 0.961 41.831 40.800 0.117 0.000 0.967 206 D HN 0.331 nan 8.370 nan 0.000 0.496 207 I N 1.125 121.839 120.570 0.239 0.000 2.569 207 I HA 0.327 4.497 4.170 0.000 0.000 0.290 207 I C -0.795 175.445 176.117 0.205 0.000 1.088 207 I CA -0.626 60.834 61.300 0.268 0.000 1.047 207 I CB 2.840 41.002 38.000 0.271 0.000 1.237 207 I HN -0.319 nan 8.210 nan 0.000 0.421 208 I N 6.608 127.286 120.570 0.180 0.000 2.436 208 I HA 0.439 4.609 4.170 0.000 0.000 0.289 208 I C -0.738 175.425 176.117 0.076 0.000 1.010 208 I CA -0.563 60.779 61.300 0.070 0.000 1.098 208 I CB 1.757 39.778 38.000 0.034 0.000 1.266 208 I HN 0.272 nan 8.210 nan 0.000 0.434 209 L N 5.076 126.325 121.223 0.042 0.000 2.325 209 L HA 0.697 5.037 4.340 0.000 0.000 0.278 209 L C -0.062 176.814 176.870 0.010 0.000 1.023 209 L CA -0.472 54.387 54.840 0.033 0.000 0.811 209 L CB 1.860 43.961 42.059 0.071 0.000 1.249 209 L HN 0.491 nan 8.230 nan 0.000 0.431 210 T N -0.041 114.519 114.554 0.011 0.000 2.991 210 T HA 0.266 4.616 4.350 0.000 0.000 0.303 210 T C -1.337 173.366 174.700 0.004 0.000 1.015 210 T CA -0.418 61.719 62.100 0.062 0.000 1.007 210 T CB 1.276 70.196 68.868 0.088 0.000 1.034 210 T HN 0.668 nan 8.240 nan 0.000 0.446 211 D N 5.563 125.972 120.400 0.015 0.000 2.795 211 D HA 0.353 4.993 4.640 0.000 0.000 0.335 211 D C -2.281 173.738 176.300 -0.469 0.000 1.262 211 D CA -1.756 52.166 54.000 -0.130 0.000 0.885 211 D CB 0.826 41.598 40.800 -0.046 0.000 1.047 211 D HN 0.309 nan 8.370 nan 0.000 0.500 212 P HA 0.204 nan 4.420 nan 0.000 0.271 212 P C -2.607 174.352 177.300 -0.569 0.000 1.216 212 P CA -1.140 61.083 63.100 -1.462 0.000 0.771 212 P CB 0.893 32.088 31.700 -0.841 0.000 0.864 213 P HA 0.159 nan 4.420 nan 0.000 0.276 213 P C 0.956 178.338 177.300 0.137 0.000 1.261 213 P CA -0.455 62.600 63.100 -0.076 0.000 0.800 213 P CB 1.213 32.901 31.700 -0.021 0.000 1.066 214 K N 0.105 120.593 120.400 0.147 0.000 2.063 214 K HA -0.103 4.217 4.320 0.000 0.000 0.208 214 K C 0.107 176.860 176.600 0.254 0.000 1.048 214 K CA 1.319 57.714 56.287 0.180 0.000 0.928 214 K CB -0.129 32.502 32.500 0.217 0.000 0.713 214 K HN 0.445 nan 8.250 nan 0.000 0.442 215 F N -0.751 119.296 119.950 0.162 0.000 2.569 215 F HA 0.526 5.053 4.527 0.000 0.000 0.312 215 F C -0.358 175.610 175.800 0.280 0.000 1.109 215 F CA -0.403 57.708 58.000 0.185 0.000 0.919 215 F CB 2.108 41.174 39.000 0.109 0.000 1.211 215 F HN 0.020 nan 8.300 nan 0.000 0.446 216 G N 3.880 112.463 108.800 -0.362 0.000 2.721 216 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 216 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 216 G C -2.055 172.640 174.900 -0.341 0.000 1.383 216 G CA -0.998 44.012 45.100 -0.149 0.000 0.788 216 G HN 0.501 nan 8.290 nan 0.000 0.500 217 R N -0.631 119.816 120.500 -0.088 0.000 2.533 217 R HA 0.564 4.904 4.340 0.000 0.000 0.288 217 R C 0.430 176.722 176.300 -0.012 0.000 1.039 217 R CA -0.532 55.543 56.100 -0.041 0.000 0.909 217 R CB 1.245 31.561 30.300 0.027 0.000 1.195 217 R HN 0.901 nan 8.270 nan 0.000 0.438 218 G N 0.389 109.185 108.800 -0.008 0.000 2.651 218 G HA2 0.084 4.044 3.960 0.000 0.000 0.260 218 G HA3 0.084 4.044 3.960 0.000 0.000 0.260 218 G C 0.649 175.519 174.900 -0.050 0.000 1.216 218 G CA -0.141 44.928 45.100 -0.052 0.000 0.913 218 G HN 0.472 nan 8.290 nan 0.000 0.535 219 T N -0.330 114.148 114.554 -0.127 0.000 2.833 219 T HA -0.107 4.243 4.350 0.000 0.000 0.269 219 T C 1.197 175.912 174.700 0.025 0.000 1.054 219 T CA 1.542 63.570 62.100 -0.119 0.000 1.135 219 T CB -0.250 68.466 68.868 -0.253 0.000 0.869 219 T HN 0.631 nan 8.240 nan 0.000 0.466 220 H N -0.484 118.588 119.070 0.003 0.000 2.503 220 H HA 0.443 4.999 4.556 0.000 0.000 0.296 220 H C 1.505 176.848 175.328 0.024 0.000 1.097 220 H CA -0.316 55.740 56.048 0.014 0.000 1.055 220 H CB 0.224 29.994 29.762 0.014 0.000 1.580 220 H HN 0.397 nan 8.280 nan 0.000 0.546 221 G N 1.310 110.185 108.800 0.124 0.000 2.179 221 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 221 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 221 G C -0.031 174.919 174.900 0.084 0.000 0.977 221 G CA -0.218 44.941 45.100 0.098 0.000 0.641 221 G HN 0.411 nan 8.290 nan 0.000 0.533 222 E N 0.350 120.593 120.200 0.071 0.000 2.493 222 E HA 0.379 4.729 4.350 0.000 0.000 0.255 222 E C 0.748 177.379 176.600 0.052 0.000 0.999 222 E CA -0.050 56.387 56.400 0.061 0.000 0.934 222 E CB 1.051 30.778 29.700 0.044 0.000 0.940 222 E HN 0.245 nan 8.360 nan 0.000 0.473 223 V N 5.205 125.156 119.914 0.063 0.000 2.521 223 V HA 0.001 4.121 4.120 0.000 0.000 0.286 223 V C -0.214 175.921 176.094 0.069 0.000 1.034 223 V CA -0.295 62.023 62.300 0.030 0.000 1.045 223 V CB 0.194 32.091 31.823 0.123 0.000 0.974 223 V HN 0.645 nan 8.190 nan 0.000 0.480 224 W N 6.731 127.895 121.300 -0.227 0.000 2.376 224 W HA 0.593 5.253 4.660 0.000 0.000 0.312 224 W C -0.742 175.701 176.519 -0.126 0.000 1.060 224 W CA -0.842 56.469 57.345 -0.057 0.000 1.221 224 W CB 1.677 31.107 29.460 -0.051 0.000 1.281 224 W HN 0.598 nan 8.180 nan 0.000 0.456 225 Q N 5.731 125.079 119.800 -0.753 0.000 2.292 225 Q HA 0.186 4.526 4.340 0.000 0.000 0.270 225 Q C 0.054 175.349 176.000 -1.176 0.000 1.024 225 Q CA -0.405 54.952 55.803 -0.743 0.000 0.768 225 Q CB 1.984 30.479 28.738 -0.406 0.000 1.250 225 Q HN 0.707 nan 8.270 nan 0.000 0.447 226 L N 3.422 124.138 121.223 -0.845 0.000 2.013 226 L HA -0.116 4.224 4.340 0.000 0.000 0.212 226 L C 0.880 177.351 176.870 -0.666 0.000 1.073 226 L CA 1.731 56.145 54.840 -0.709 0.000 0.753 226 L CB -0.084 41.725 42.059 -0.415 0.000 0.890 226 L HN 0.834 nan 8.230 nan 0.000 0.432 227 F N -0.165 119.583 119.950 -0.337 0.000 2.502 227 F HA -0.150 4.377 4.527 0.000 0.000 0.298 227 F C 2.034 177.641 175.800 -0.322 0.000 1.111 227 F CA 0.861 58.710 58.000 -0.252 0.000 1.445 227 F CB -0.319 38.580 39.000 -0.167 0.000 1.081 227 F HN 0.209 nan 8.300 nan 0.000 0.558 228 D N -1.916 118.227 120.400 -0.429 0.000 2.301 228 D HA -0.021 4.619 4.640 0.000 0.000 0.206 228 D C 1.529 177.452 176.300 -0.628 0.000 0.979 228 D CA 1.198 54.853 54.000 -0.576 0.000 0.874 228 D CB -0.206 40.017 40.800 -0.962 0.000 0.968 228 D HN 0.420 nan 8.370 nan 0.000 0.510 229 H N -0.987 117.711 119.070 -0.620 0.000 3.017 229 H HA 0.172 4.728 4.556 0.000 0.000 0.255 229 H C 1.618 176.787 175.328 -0.265 0.000 0.990 229 H CA -0.321 55.331 56.048 -0.659 0.000 1.205 229 H CB 0.930 30.046 29.762 -1.076 0.000 1.460 229 H HN -0.107 nan 8.280 nan 0.000 0.478 230 L N 2.396 123.517 121.223 -0.170 0.000 2.042 230 L HA -0.046 4.294 4.340 0.000 0.000 0.210 230 L C -1.001 175.929 176.870 0.099 0.000 1.076 230 L CA 1.713 56.590 54.840 0.060 0.000 0.749 230 L CB -0.685 41.346 42.059 -0.046 0.000 0.893 230 L HN 0.091 nan 8.230 nan 0.000 0.432 231 P HA -0.129 nan 4.420 nan 0.000 0.215 231 P C 0.868 178.242 177.300 0.123 0.000 1.153 231 P CA 0.791 63.939 63.100 0.081 0.000 0.853 231 P CB -0.097 31.648 31.700 0.076 0.000 0.788 235 D N 1.445 121.862 120.400 0.030 0.000 2.092 235 D HA -0.108 4.532 4.640 0.000 0.000 0.193 235 D C 2.073 178.376 176.300 0.006 0.000 0.994 235 D CA 1.767 55.773 54.000 0.008 0.000 0.828 235 D CB 0.057 40.873 40.800 0.027 0.000 0.963 235 D HN 0.324 nan 8.370 nan 0.000 0.450 236 I N 0.329 120.919 120.570 0.032 0.000 2.226 236 I HA -0.301 3.869 4.170 0.000 0.000 0.245 236 I C 2.518 178.642 176.117 0.012 0.000 1.100 236 I CA 0.573 61.886 61.300 0.022 0.000 1.374 236 I CB -0.223 37.799 38.000 0.036 0.000 1.057 236 I HN 0.097 nan 8.210 nan 0.000 0.413 237 C N 0.393 119.704 119.300 0.018 0.000 2.398 237 C HA -0.223 4.237 4.460 0.000 0.000 0.276 237 C C 3.012 177.998 174.990 -0.007 0.000 1.222 237 C CA 1.318 60.344 59.018 0.013 0.000 1.746 237 C CB -1.240 26.509 27.740 0.015 0.000 2.039 237 C HN 0.483 nan 8.230 nan 0.000 0.470 238 R N 0.840 121.312 120.500 -0.046 0.000 2.091 238 R HA -0.136 4.204 4.340 0.000 0.000 0.238 238 R C 1.977 178.239 176.300 -0.062 0.000 1.136 238 R CA 1.524 57.564 56.100 -0.101 0.000 0.959 238 R CB -0.274 29.934 30.300 -0.152 0.000 0.856 238 R HN 0.475 nan 8.270 nan 0.000 0.437 239 E N 0.671 120.850 120.200 -0.035 0.000 2.333 239 E HA -0.155 4.195 4.350 0.000 0.000 0.198 239 E C 1.621 178.219 176.600 -0.003 0.000 1.007 239 E CA 1.184 57.570 56.400 -0.023 0.000 0.845 239 E CB 0.006 29.695 29.700 -0.018 0.000 0.766 239 E HN 0.683 nan 8.360 nan 0.000 0.507 240 I N -2.562 118.022 120.570 0.025 0.000 3.974 240 I HA 0.218 4.388 4.170 0.000 0.000 0.334 240 I C 0.205 176.398 176.117 0.127 0.000 1.437 240 I CA -0.319 61.026 61.300 0.077 0.000 1.113 240 I CB 0.107 38.182 38.000 0.126 0.000 1.063 240 I HN -0.228 nan 8.210 nan 0.000 0.400 241 L N 2.454 123.722 121.223 0.075 0.000 2.349 241 L HA 0.326 4.666 4.340 0.000 0.000 0.275 241 L C 0.970 177.882 176.870 0.071 0.000 1.115 241 L CA -0.356 54.542 54.840 0.096 0.000 0.820 241 L CB 1.335 43.423 42.059 0.049 0.000 1.135 241 L HN 0.431 nan 8.230 nan 0.000 0.445 242 S N 2.373 118.126 115.700 0.090 0.000 2.584 242 S HA 0.203 4.673 4.470 0.000 0.000 0.270 242 S C -1.763 172.881 174.600 0.075 0.000 1.346 242 S CA -1.071 57.165 58.200 0.059 0.000 1.018 242 S CB 0.717 63.948 63.200 0.053 0.000 0.899 242 S HN 0.443 nan 8.310 nan 0.000 0.542 243 P HA -0.084 nan 4.420 nan 0.000 0.216 243 P C 0.419 177.778 177.300 0.098 0.000 1.150 243 P CA 1.398 64.537 63.100 0.066 0.000 0.843 243 P CB -0.006 31.720 31.700 0.042 0.000 0.787 244 K N -0.657 119.796 120.400 0.089 0.000 2.577 244 K HA 0.373 4.693 4.320 0.000 0.000 0.210 244 K C 0.363 177.043 176.600 0.133 0.000 1.048 244 K CA -0.465 55.882 56.287 0.099 0.000 1.188 244 K CB 0.095 32.632 32.500 0.062 0.000 0.910 244 K HN 0.048 nan 8.250 nan 0.000 0.483 245 A N 0.985 123.919 122.820 0.190 0.000 2.565 245 A HA -0.021 4.299 4.320 0.000 0.000 0.237 245 A C 0.976 178.724 177.584 0.273 0.000 1.053 245 A CA 0.275 52.466 52.037 0.257 0.000 0.755 245 A CB 0.124 19.325 19.000 0.334 0.000 0.980 245 A HN 0.447 nan 8.150 nan 0.000 0.506 246 L N 1.677 123.046 121.223 0.242 0.000 2.463 246 L HA 0.351 4.691 4.340 0.000 0.000 0.219 246 L C 1.198 178.271 176.870 0.339 0.000 1.088 246 L CA 0.763 55.723 54.840 0.201 0.000 0.849 246 L CB -0.003 42.120 42.059 0.108 0.000 1.012 246 L HN 0.910 nan 8.230 nan 0.000 0.468 247 G N 0.010 109.093 108.800 0.471 0.000 2.519 247 G HA2 0.440 4.400 3.960 0.000 0.000 0.292 247 G HA3 0.440 4.400 3.960 0.000 0.000 0.292 247 G C -2.464 172.702 174.900 0.442 0.000 1.507 247 G CA -0.491 44.902 45.100 0.489 0.000 0.806 247 G HN -0.203 nan 8.290 nan 0.000 0.523 248 L N 1.086 122.533 121.223 0.374 0.000 2.404 248 L HA 0.815 5.155 4.340 0.000 0.000 0.272 248 L C -1.062 175.848 176.870 0.066 0.000 0.980 248 L CA -0.898 54.071 54.840 0.216 0.000 0.836 248 L CB 1.916 44.097 42.059 0.204 0.000 1.238 248 L HN 0.459 nan 8.230 nan 0.000 0.408 249 V N 5.879 125.778 119.914 -0.024 0.000 2.444 249 V HA 0.527 4.647 4.120 0.000 0.000 0.294 249 V C -0.629 175.406 176.094 -0.098 0.000 1.022 249 V CA -0.580 61.634 62.300 -0.143 0.000 0.850 249 V CB 1.608 33.255 31.823 -0.292 0.000 0.992 249 V HN 0.697 nan 8.190 nan 0.000 0.426 250 L N 5.723 126.895 121.223 -0.085 0.000 2.313 250 L HA 0.893 5.234 4.340 0.000 0.000 0.283 250 L C 0.164 176.977 176.870 -0.096 0.000 1.013 250 L CA 0.339 55.138 54.840 -0.069 0.000 0.816 250 L CB 1.996 44.035 42.059 -0.034 0.000 1.236 250 L HN 0.848 nan 8.230 nan 0.000 0.419 251 T N 2.377 116.863 114.554 -0.113 0.000 2.863 251 T HA 0.940 5.290 4.350 0.000 0.000 0.285 251 T C -0.560 174.076 174.700 -0.106 0.000 1.009 251 T CA -0.337 61.696 62.100 -0.111 0.000 0.989 251 T CB 1.744 70.537 68.868 -0.124 0.000 1.004 251 T HN 1.034 nan 8.240 nan 0.000 0.455 252 A N 2.408 125.138 122.820 -0.150 0.000 2.402 252 A HA 0.705 5.025 4.320 0.000 0.000 0.291 252 A C -1.250 176.216 177.584 -0.196 0.000 1.051 252 A CA -0.934 51.032 52.037 -0.117 0.000 0.716 252 A CB 0.802 19.737 19.000 -0.108 0.000 1.223 252 A HN 0.820 nan 8.150 nan 0.000 0.425 253 Y N 1.313 121.542 120.300 -0.117 0.000 2.486 253 Y HA 0.557 5.107 4.550 0.000 0.000 0.356 253 Y C 1.504 177.407 175.900 0.006 0.000 1.330 253 Y CA 0.570 58.629 58.100 -0.069 0.000 1.557 253 Y CB 0.512 38.892 38.460 -0.133 0.000 1.647 253 Y HN 1.009 nan 8.280 nan 0.000 0.585 254 S N 0.656 116.499 115.700 0.238 0.000 4.049 254 S HA -0.196 4.274 4.470 0.000 0.000 0.368 254 S C -0.809 173.876 174.600 0.141 0.000 0.773 254 S CA -0.295 58.013 58.200 0.179 0.000 1.294 254 S CB -1.148 62.158 63.200 0.177 0.000 1.880 254 S HN 0.430 nan 8.310 nan 0.000 0.482 255 I N 4.959 125.601 120.570 0.120 0.000 3.204 255 I HA 0.771 4.941 4.170 0.000 0.000 0.313 255 I C 1.458 177.638 176.117 0.104 0.000 1.082 255 I CA -0.460 60.905 61.300 0.108 0.000 1.033 255 I CB 1.192 39.243 38.000 0.085 0.000 1.304 255 I HN 0.771 nan 8.210 nan 0.000 0.536 256 R N 0.724 121.279 120.500 0.092 0.000 1.581 256 R HA 0.049 4.389 4.340 0.000 0.000 0.029 256 R C -0.460 175.876 176.300 0.060 0.000 0.822 256 R CA 0.597 56.732 56.100 0.058 0.000 3.545 256 R CB -0.825 29.497 30.300 0.036 0.000 0.721 256 R HN 0.657 nan 8.270 nan 0.000 0.582 257 A N 1.786 124.683 122.820 0.128 0.000 2.386 257 A HA 0.472 4.792 4.320 0.000 0.000 0.248 257 A C 0.273 177.891 177.584 0.057 0.000 1.082 257 A CA 0.684 52.804 52.037 0.140 0.000 0.789 257 A CB 0.650 19.832 19.000 0.303 0.000 1.025 257 A HN 0.324 nan 8.150 nan 0.000 0.490 258 S N 0.092 115.787 115.700 -0.007 0.000 2.601 258 S HA 0.384 4.855 4.470 0.000 0.000 0.271 258 S C 0.987 175.495 174.600 -0.154 0.000 1.305 258 S CA -0.004 58.111 58.200 -0.141 0.000 1.022 258 S CB -0.050 63.013 63.200 -0.229 0.000 0.940 258 S HN 0.998 nan 8.310 nan 0.000 0.525 259 F N 2.530 122.435 119.950 -0.074 0.000 2.236 259 F HA -0.069 4.458 4.527 0.000 0.000 0.302 259 F C 1.410 177.122 175.800 -0.146 0.000 1.073 259 F CA 0.931 58.819 58.000 -0.187 0.000 1.336 259 F CB -0.931 37.858 39.000 -0.352 0.000 1.040 259 F HN 0.602 nan 8.300 nan 0.000 0.507 260 Y N 1.290 121.222 120.300 -0.614 0.000 2.274 260 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 260 Y C 2.373 178.253 175.900 -0.035 0.000 1.145 260 Y CA 0.877 58.829 58.100 -0.247 0.000 1.203 260 Y CB -1.024 37.220 38.460 -0.359 0.000 0.984 260 Y HN 0.273 nan 8.280 nan 0.000 0.533 264 E N 1.210 121.442 120.200 0.053 0.000 2.106 264 E HA -0.027 4.323 4.350 0.000 0.000 0.192 264 E C 0.908 177.481 176.600 -0.045 0.000 0.984 264 E CA 0.546 56.939 56.400 -0.013 0.000 0.806 264 E CB -0.209 29.537 29.700 0.077 0.000 0.750 264 E HN 0.284 nan 8.360 nan 0.000 0.458 268 E N 1.303 121.467 120.200 -0.060 0.000 2.072 268 E HA 0.009 4.359 4.350 0.000 0.000 0.191 268 E C 0.215 176.785 176.600 -0.050 0.000 0.985 268 E CA 1.517 57.893 56.400 -0.039 0.000 0.801 268 E CB -0.098 29.587 29.700 -0.025 0.000 0.750 268 E HN 0.191 nan 8.360 nan 0.000 0.452 272 G N 1.805 110.608 108.800 0.006 0.000 2.176 272 G HA2 -0.338 3.622 3.960 0.000 0.000 0.253 272 G HA3 -0.338 3.622 3.960 0.000 0.000 0.253 272 G C 0.560 175.476 174.900 0.026 0.000 0.979 272 G CA 0.472 45.580 45.100 0.014 0.000 0.641 272 G HN 0.941 nan 8.290 nan 0.000 0.530 273 A N 0.072 122.906 122.820 0.023 0.000 2.238 273 A HA 0.623 4.943 4.320 0.000 0.000 0.210 273 A C 2.316 180.045 177.584 0.242 0.000 1.179 273 A CA 1.717 53.785 52.037 0.052 0.000 0.827 273 A CB -0.413 18.479 19.000 -0.180 0.000 0.856 273 A HN 2.599 nan 8.150 nan 0.000 0.488 274 G N -1.578 107.359 108.800 0.228 0.000 2.698 274 G HA2 0.314 4.274 3.960 0.000 0.000 0.233 274 G HA3 0.314 4.274 3.960 0.000 0.000 0.233 274 G C 1.112 176.240 174.900 0.381 0.000 1.352 274 G CA 0.196 45.442 45.100 0.244 0.000 0.879 274 G HN 2.413 nan 8.290 nan 0.000 0.567 275 G N -2.457 106.464 108.800 0.201 0.000 2.562 275 G HA2 0.318 4.278 3.960 0.000 0.000 0.250 275 G HA3 0.318 4.278 3.960 0.000 0.000 0.250 275 G C 0.511 175.432 174.900 0.035 0.000 1.269 275 G CA 1.336 46.452 45.100 0.028 0.000 0.919 275 G HN 2.425 nan 8.290 nan 0.000 0.574 276 V N -1.015 118.828 119.914 -0.119 0.000 2.932 276 V HA 0.667 4.787 4.120 0.000 0.000 0.307 276 V C -0.562 175.547 176.094 0.025 0.000 1.147 276 V CA -0.248 62.054 62.300 0.004 0.000 0.951 276 V CB 2.063 33.888 31.823 0.004 0.000 1.031 276 V HN 1.370 nan 8.190 nan 0.000 0.426 277 V N 5.938 125.947 119.914 0.159 0.000 2.357 277 V HA 0.837 4.957 4.120 0.000 0.000 0.284 277 V C 0.373 176.615 176.094 0.246 0.000 1.018 277 V CA 0.009 62.425 62.300 0.194 0.000 0.841 277 V CB 1.360 33.273 31.823 0.149 0.000 0.991 277 V HN 1.162 nan 8.190 nan 0.000 0.437 278 A N 4.217 127.142 122.820 0.174 0.000 2.303 278 A HA 0.903 5.223 4.320 0.000 0.000 0.320 278 A C -0.067 177.533 177.584 0.027 0.000 1.192 278 A CA -0.353 51.763 52.037 0.133 0.000 0.821 278 A CB 1.086 20.160 19.000 0.123 0.000 1.188 278 A HN 0.754 nan 8.150 nan 0.000 0.492 279 S N 0.201 115.749 115.700 -0.254 0.000 2.627 279 S HA 0.979 5.449 4.470 0.000 0.000 0.283 279 S C 0.180 174.101 174.600 -1.132 0.000 1.127 279 S CA -0.084 57.663 58.200 -0.755 0.000 0.863 279 S CB 2.081 65.163 63.200 -0.197 0.000 1.121 279 S HN 2.063 nan 8.310 nan 0.000 0.479 280 G N 0.765 108.653 108.800 -1.521 0.000 2.455 280 G HA2 0.355 4.315 3.960 0.000 0.000 0.223 280 G HA3 0.355 4.315 3.960 0.000 0.000 0.223 280 G C -2.222 172.246 174.900 -0.720 0.000 1.226 280 G CA -0.761 43.530 45.100 -1.348 0.000 0.948 280 G HN 0.606 nan 8.290 nan 0.000 0.478 281 E N -0.614 119.397 120.200 -0.314 0.000 2.207 281 E HA 0.577 4.927 4.350 0.000 0.000 0.270 281 E C -1.271 175.420 176.600 0.153 0.000 0.927 281 E CA -0.834 55.567 56.400 0.002 0.000 0.799 281 E CB 2.842 32.527 29.700 -0.024 0.000 1.172 281 E HN 0.369 nan 8.360 nan 0.000 0.404 282 L N 3.496 124.783 121.223 0.106 0.000 2.272 282 L HA 0.393 4.733 4.340 0.000 0.000 0.289 282 L C -0.843 176.010 176.870 -0.028 0.000 1.032 282 L CA -0.587 54.233 54.840 -0.034 0.000 0.810 282 L CB 1.227 43.229 42.059 -0.096 0.000 1.205 282 L HN 0.410 nan 8.230 nan 0.000 0.422 283 V N 3.342 123.236 119.914 -0.033 0.000 3.001 283 V HA 0.694 4.814 4.120 0.000 0.000 0.314 283 V C -0.451 175.662 176.094 0.032 0.000 1.099 283 V CA -0.753 61.558 62.300 0.019 0.000 0.989 283 V CB 2.033 33.869 31.823 0.021 0.000 1.040 283 V HN 0.674 nan 8.190 nan 0.000 0.434 284 I N 2.120 122.746 120.570 0.093 0.000 2.603 284 I HA 0.641 4.811 4.170 0.000 0.000 0.300 284 I C -0.081 176.099 176.117 0.105 0.000 1.017 284 I CA -0.743 60.636 61.300 0.131 0.000 1.098 284 I CB 2.095 40.242 38.000 0.244 0.000 1.279 284 I HN 0.758 nan 8.210 nan 0.000 0.437 285 R N 4.257 124.802 120.500 0.075 0.000 2.514 285 R HA 0.364 4.704 4.340 0.000 0.000 0.301 285 R C -0.611 175.716 176.300 0.046 0.000 0.962 285 R CA -0.603 55.522 56.100 0.041 0.000 0.882 285 R CB 1.244 31.547 30.300 0.004 0.000 1.143 285 R HN 0.573 nan 8.270 nan 0.000 0.452 286 E N 1.765 121.992 120.200 0.045 0.000 2.481 286 E HA -0.052 4.298 4.350 0.000 0.000 0.263 286 E C 0.045 176.652 176.600 0.010 0.000 0.992 286 E CA 0.620 57.047 56.400 0.045 0.000 0.938 286 E CB 0.822 30.556 29.700 0.057 0.000 0.933 286 E HN 0.701 nan 8.360 nan 0.000 0.453 287 A N 2.989 125.815 122.820 0.010 0.000 2.508 287 A HA 0.445 4.765 4.320 0.000 0.000 0.250 287 A C 0.752 178.313 177.584 -0.039 0.000 1.208 287 A CA 0.450 52.464 52.037 -0.039 0.000 0.960 287 A CB 0.210 19.145 19.000 -0.109 0.000 1.099 287 A HN 0.835 nan 8.150 nan 0.000 0.542 288 G N -0.657 108.157 108.800 0.023 0.000 2.828 288 G HA2 -0.191 3.769 3.960 0.000 0.000 0.463 288 G HA3 -0.191 3.769 3.960 0.000 0.000 0.463 288 G C 0.684 175.616 174.900 0.053 0.000 1.394 288 G CA -0.174 44.940 45.100 0.025 0.000 0.862 288 G HN 0.576 nan 8.290 nan 0.000 0.540 289 L N 0.291 121.538 121.223 0.040 0.000 2.012 289 L HA -0.101 4.239 4.340 0.000 0.000 0.210 289 L C 2.785 179.687 176.870 0.053 0.000 1.073 289 L CA 2.954 57.831 54.840 0.062 0.000 0.748 289 L CB -0.432 41.644 42.059 0.029 0.000 0.891 289 L HN 0.885 nan 8.230 nan 0.000 0.431 290 D N -1.338 119.042 120.400 -0.033 0.000 2.347 290 D HA -0.026 4.614 4.640 0.000 0.000 0.215 290 D C 1.449 177.603 176.300 -0.244 0.000 0.976 290 D CA 0.921 54.868 54.000 -0.089 0.000 0.884 290 D CB -0.154 40.608 40.800 -0.062 0.000 0.915 290 D HN 0.357 nan 8.370 nan 0.000 0.526 291 G N 0.492 109.048 108.800 -0.406 0.000 2.162 291 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 291 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 291 G C 0.687 175.396 174.900 -0.319 0.000 0.976 291 G CA 0.482 45.165 45.100 -0.695 0.000 0.655 291 G HN 0.501 nan 8.290 nan 0.000 0.533 292 K N -0.008 120.279 120.400 -0.188 0.000 2.592 292 K HA 0.298 4.619 4.320 0.000 0.000 0.203 292 K C -0.142 176.411 176.600 -0.078 0.000 1.070 292 K CA 0.101 56.319 56.287 -0.115 0.000 1.062 292 K CB 1.078 33.525 32.500 -0.088 0.000 0.814 292 K HN 0.171 nan 8.250 nan 0.000 0.502 293 T N 3.150 117.659 114.554 -0.074 0.000 3.064 293 T HA 0.253 4.603 4.350 0.000 0.000 0.367 293 T C -2.747 171.932 174.700 -0.036 0.000 1.202 293 T CA -1.719 60.355 62.100 -0.043 0.000 1.133 293 T CB 1.183 70.034 68.868 -0.029 0.000 1.074 293 T HN -0.116 nan 8.240 nan 0.000 0.519 294 P HA 0.335 nan 4.420 nan 0.000 0.265 294 P C 0.460 177.741 177.300 -0.030 0.000 1.193 294 P CA 0.269 63.350 63.100 -0.033 0.000 0.765 294 P CB 0.886 32.566 31.700 -0.033 0.000 0.823 295 G N 2.646 111.426 108.800 -0.032 0.000 3.377 295 G HA2 0.414 4.374 3.960 0.000 0.000 0.182 295 G HA3 0.414 4.374 3.960 0.000 0.000 0.182 295 G C -0.575 174.272 174.900 -0.088 0.000 1.166 295 G CA -0.495 44.576 45.100 -0.049 0.000 0.771 295 G HN 0.285 nan 8.290 nan 0.000 0.701 296 R N -0.854 119.561 120.500 -0.142 0.000 2.560 296 R HA 0.547 4.887 4.340 0.000 0.000 0.270 296 R C -0.279 175.929 176.300 -0.153 0.000 1.074 296 R CA -0.289 55.656 56.100 -0.258 0.000 1.140 296 R CB 1.466 31.407 30.300 -0.598 0.000 1.073 296 R HN 0.173 nan 8.270 nan 0.000 0.527 297 V N 3.179 122.998 119.914 -0.159 0.000 2.498 297 V HA 0.222 4.342 4.120 0.000 0.000 0.279 297 V C -0.586 175.536 176.094 0.047 0.000 1.048 297 V CA -0.500 61.777 62.300 -0.039 0.000 0.967 297 V CB 1.206 33.011 31.823 -0.029 0.000 0.988 297 V HN 0.413 nan 8.190 nan 0.000 0.473 298 L N 5.220 126.537 121.223 0.157 0.000 2.316 298 L HA 0.529 4.869 4.340 0.000 0.000 0.280 298 L C 0.159 177.148 176.870 0.199 0.000 1.006 298 L CA 0.424 55.430 54.840 0.277 0.000 0.836 298 L CB 1.574 43.836 42.059 0.339 0.000 1.221 298 L HN 0.642 nan 8.230 nan 0.000 0.418 299 S N 1.893 117.704 115.700 0.184 0.000 2.548 299 S HA 0.326 4.796 4.470 0.000 0.000 0.277 299 S C 1.201 175.879 174.600 0.130 0.000 1.315 299 S CA 0.269 58.545 58.200 0.126 0.000 1.050 299 S CB 0.649 63.917 63.200 0.112 0.000 0.918 299 S HN 0.863 nan 8.310 nan 0.000 0.497 300 T N 0.811 115.415 114.554 0.084 0.000 3.018 300 T HA 0.336 4.686 4.350 0.000 0.000 0.246 300 T C 0.462 175.100 174.700 -0.102 0.000 1.026 300 T CA 0.479 62.634 62.100 0.092 0.000 1.081 300 T CB -0.188 68.774 68.868 0.155 0.000 0.970 300 T HN 0.808 nan 8.240 nan 0.000 0.475 301 S N -0.022 115.554 115.700 -0.207 0.000 2.615 301 S HA 0.649 5.119 4.470 0.000 0.000 0.268 301 S C -1.460 173.033 174.600 -0.178 0.000 1.146 301 S CA -1.278 56.650 58.200 -0.453 0.000 0.818 301 S CB 0.921 63.445 63.200 -1.127 0.000 1.111 301 S HN 0.320 nan 8.310 nan 0.000 0.465 302 L N 1.288 122.417 121.223 -0.157 0.000 2.352 302 L HA 0.884 5.224 4.340 0.000 0.000 0.269 302 L C -0.603 176.288 176.870 0.035 0.000 1.034 302 L CA -0.953 53.865 54.840 -0.037 0.000 0.806 302 L CB 0.994 43.034 42.059 -0.032 0.000 1.244 302 L HN 0.863 nan 8.230 nan 0.000 0.447 303 F N -0.856 119.050 119.950 -0.074 0.000 2.645 303 F HA 0.783 5.310 4.527 0.000 0.000 0.310 303 F C -0.725 175.044 175.800 -0.051 0.000 1.102 303 F CA -0.877 57.071 58.000 -0.086 0.000 0.952 303 F CB 1.909 40.893 39.000 -0.027 0.000 1.326 303 F HN 0.316 nan 8.300 nan 0.000 0.456 304 S N 1.741 117.428 115.700 -0.022 0.000 2.572 304 S HA 0.625 5.095 4.470 0.000 0.000 0.274 304 S C -1.657 172.993 174.600 0.084 0.000 1.150 304 S CA -0.684 57.495 58.200 -0.034 0.000 0.944 304 S CB 1.317 64.503 63.200 -0.024 0.000 1.071 304 S HN 1.048 nan 8.310 nan 0.000 0.479 305 R N 3.494 124.065 120.500 0.118 0.000 2.476 305 R HA 0.431 4.771 4.340 0.000 0.000 0.305 305 R C -1.814 174.537 176.300 0.085 0.000 0.965 305 R CA -0.652 55.460 56.100 0.021 0.000 0.867 305 R CB 0.999 31.216 30.300 -0.138 0.000 1.176 305 R HN 0.682 nan 8.270 nan 0.000 0.447 306 W N 4.647 125.915 121.300 -0.054 0.000 2.390 306 W HA 0.343 5.003 4.660 0.000 0.000 0.312 306 W C -0.950 175.582 176.519 0.022 0.000 1.123 306 W CA -0.129 57.214 57.345 -0.005 0.000 1.202 306 W CB 1.116 30.579 29.460 0.005 0.000 1.251 306 W HN 0.565 nan 8.180 nan 0.000 0.511 307 E N 6.321 125.943 120.200 -0.964 0.000 2.367 307 E HA 0.201 4.551 4.350 0.000 0.000 0.273 307 E C -1.888 173.827 176.600 -1.475 0.000 0.903 307 E CA -1.953 53.845 56.400 -1.003 0.000 0.764 307 E CB 2.733 32.249 29.700 -0.306 0.000 1.252 307 E HN 0.209 nan 8.360 nan 0.000 0.446 308 P HA -0.186 nan 4.420 nan 0.000 0.230 308 P C 0.146 177.296 177.300 -0.251 0.000 1.158 308 P CA 0.835 63.606 63.100 -0.549 0.000 0.769 308 P CB 0.364 31.964 31.700 -0.166 0.000 0.807 309 K N 0.000 120.261 120.400 -0.232 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 309 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543