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 1iwa_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRIKNSRYES GVIPYAMGYW NPDYQVKDTD VLALFRVTPQ PGVDPIEAAA DATA SEQUENCE AVAGESSTAT WTVVWTDLLT AADLYRAKAY KVDQVPNNPE QYFAYIAYEL DATA SEQUENCE DLFEEGSIAN LTASIIGNVF GFKAVKALRL EDMRLPLAYL KTFQGPATGV DATA SEQUENCE ILERERLDKF GRPLLGCTTK PKLGLSGKNY GRVVYEALKG GLDFVKDDEN DATA SEQUENCE INSQPFMRWR ERYLFTMEAV NKASAATGEV KGHYLNVTAA TMEEMYARAN DATA SEQUENCE FAKELGSVII MIDXLVIGYT AIQTMAKWAR DNDMILHLHR AGNSTYSRQK DATA SEQUENCE NHGMNFRVIC KWMRMAGVDH IHAGTVVGKL EGDPIITRGF YKTLLLPKLE DATA SEQUENCE RNLQEGLFFD MEWASLRKVM PVASGGIHAG QMHQLIHYLG EDVVLQFGGG DATA SEQUENCE TIGHPDGIQA GATANRVALE AMILARNENR DYLTEGPEIL REAAKTCGAL DATA SEQUENCE RTALDLWKDI TFNYTSTDTS DFV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.667 174.700 -0.055 0.000 1.109 6 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 6 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 7 R N 0.436 120.891 120.500 -0.075 0.000 2.531 7 R HA 0.576 4.916 4.340 0.001 0.000 0.316 7 R C 0.804 177.026 176.300 -0.130 0.000 0.955 7 R CA -0.444 55.593 56.100 -0.104 0.000 1.120 7 R CB -0.087 30.137 30.300 -0.126 0.000 1.361 7 R HN 0.504 nan 8.270 nan 0.000 0.534 8 I N 0.944 121.453 120.570 -0.102 0.000 3.466 8 I HA -0.130 4.041 4.170 0.001 0.000 0.272 8 I C 0.528 176.596 176.117 -0.082 0.000 1.305 8 I CA 0.148 61.391 61.300 -0.096 0.000 1.307 8 I CB 0.253 38.220 38.000 -0.055 0.000 1.365 8 I HN -0.124 nan 8.210 nan 0.000 0.629 9 K N 2.379 122.747 120.400 -0.053 0.000 2.123 9 K HA 0.300 4.621 4.320 0.001 0.000 0.259 9 K C -0.499 176.103 176.600 0.003 0.000 0.960 9 K CA -0.448 55.831 56.287 -0.014 0.000 0.872 9 K CB 0.796 33.317 32.500 0.035 0.000 1.079 9 K HN 0.490 nan 8.250 nan 0.000 0.440 10 N N 2.071 120.777 118.700 0.010 0.000 2.725 10 N HA 0.210 4.951 4.740 0.001 0.000 0.248 10 N C -1.701 173.816 175.510 0.012 0.000 1.402 10 N CA 0.089 53.142 53.050 0.005 0.000 0.766 10 N CB 0.190 38.675 38.487 -0.003 0.000 1.223 10 N HN 0.720 nan 8.380 nan 0.000 0.515 11 S N 1.213 116.921 115.700 0.014 0.000 3.178 11 S HA 0.207 4.678 4.470 0.001 0.000 0.300 11 S C 0.793 175.367 174.600 -0.044 0.000 1.242 11 S CA -0.451 57.749 58.200 0.000 0.000 1.291 11 S CB 1.265 64.488 63.200 0.040 0.000 1.484 11 S HN 0.230 nan 8.310 nan 0.000 0.468 12 R N 0.740 121.170 120.500 -0.116 0.000 2.092 12 R HA 0.170 4.510 4.340 0.001 0.000 0.231 12 R C 0.667 176.747 176.300 -0.365 0.000 1.119 12 R CA 1.749 57.663 56.100 -0.310 0.000 0.970 12 R CB -1.016 28.964 30.300 -0.533 0.000 0.864 12 R HN 0.718 nan 8.270 nan 0.000 0.440 13 Y N 1.545 121.859 120.300 0.023 0.000 2.801 13 Y HA 0.224 4.774 4.550 0.001 0.000 0.340 13 Y C -0.427 175.511 175.900 0.063 0.000 1.088 13 Y CA -0.646 57.485 58.100 0.052 0.000 1.444 13 Y CB -0.235 38.282 38.460 0.095 0.000 1.251 13 Y HN 0.222 nan 8.280 nan 0.000 0.522 14 E N -0.529 119.734 120.200 0.107 0.000 2.216 14 E HA 0.399 4.749 4.350 0.001 0.000 0.279 14 E C -0.302 176.326 176.600 0.048 0.000 0.997 14 E CA -0.787 55.659 56.400 0.076 0.000 0.817 14 E CB 1.104 30.822 29.700 0.030 0.000 1.096 14 E HN 0.038 nan 8.360 nan 0.000 0.393 15 S N 1.648 117.379 115.700 0.052 0.000 2.536 15 S HA 0.359 4.830 4.470 0.001 0.000 0.290 15 S C 0.473 175.057 174.600 -0.027 0.000 1.302 15 S CA 0.581 58.790 58.200 0.015 0.000 1.037 15 S CB 0.185 63.398 63.200 0.021 0.000 0.804 15 S HN 1.024 nan 8.310 nan 0.000 0.506 16 G N -0.002 108.752 108.800 -0.076 0.000 2.428 16 G HA2 0.091 4.052 3.960 0.001 0.000 0.681 16 G HA3 0.091 4.052 3.960 0.001 0.000 0.681 16 G C -1.262 173.560 174.900 -0.130 0.000 1.340 16 G CA -0.910 44.140 45.100 -0.084 0.000 0.915 16 G HN 0.814 nan 8.290 nan 0.000 0.645 17 V N 1.937 121.785 119.914 -0.109 0.000 2.406 17 V HA 0.634 4.754 4.120 0.001 0.000 0.272 17 V C 1.034 177.077 176.094 -0.084 0.000 1.043 17 V CA 0.046 62.278 62.300 -0.113 0.000 0.915 17 V CB 0.737 32.549 31.823 -0.018 0.000 0.988 17 V HN 0.982 nan 8.190 nan 0.000 0.466 18 I N 3.863 124.364 120.570 -0.116 0.000 2.689 18 I HA 0.733 4.904 4.170 0.001 0.000 0.299 18 I C -2.488 173.549 176.117 -0.134 0.000 1.059 18 I CA -2.641 58.602 61.300 -0.095 0.000 1.055 18 I CB 2.479 40.429 38.000 -0.083 0.000 1.243 18 I HN 0.371 nan 8.210 nan 0.000 0.425 19 P HA -0.025 nan 4.420 nan 0.000 0.269 19 P C -0.215 177.057 177.300 -0.048 0.000 1.217 19 P CA 0.293 63.344 63.100 -0.082 0.000 0.783 19 P CB 0.488 32.181 31.700 -0.011 0.000 0.898 20 Y N 0.894 121.256 120.300 0.103 0.000 2.274 20 Y HA -0.060 4.490 4.550 0.001 0.000 0.290 20 Y C 2.515 178.531 175.900 0.195 0.000 1.145 20 Y CA 1.568 59.775 58.100 0.177 0.000 1.203 20 Y CB -1.276 37.254 38.460 0.116 0.000 0.984 20 Y HN 0.393 nan 8.280 nan 0.000 0.533 21 A N 0.113 123.083 122.820 0.250 0.000 2.150 21 A HA -0.020 4.301 4.320 0.001 0.000 0.220 21 A C 1.522 179.219 177.584 0.189 0.000 1.356 21 A CA 0.514 52.677 52.037 0.210 0.000 1.145 21 A CB -1.538 17.477 19.000 0.025 0.000 0.826 21 A HN 0.619 nan 8.150 nan 0.000 0.524 22 M N -2.758 116.850 119.600 0.013 0.000 2.755 22 M HA -0.391 4.090 4.480 0.001 0.000 0.133 22 M C 1.374 177.478 176.300 -0.326 0.000 0.714 22 M CA 1.764 57.004 55.300 -0.100 0.000 0.495 22 M CB -1.379 31.262 32.600 0.068 0.000 1.846 22 M HN 1.335 nan 8.290 nan 0.000 0.285 23 G N -2.415 106.228 108.800 -0.261 0.000 2.205 23 G HA2 -0.223 3.738 3.960 0.001 0.000 0.180 23 G HA3 -0.223 3.738 3.960 0.001 0.000 0.180 23 G C 0.077 174.771 174.900 -0.344 0.000 1.004 23 G CA 0.090 44.994 45.100 -0.326 0.000 0.670 23 G HN 0.458 nan 8.290 nan 0.000 0.496 24 Y N -0.322 120.031 120.300 0.088 0.000 2.490 24 Y HA 0.367 4.918 4.550 0.001 0.000 0.281 24 Y C 1.333 177.332 175.900 0.166 0.000 1.174 24 Y CA -0.415 57.728 58.100 0.071 0.000 1.295 24 Y CB 0.274 38.777 38.460 0.071 0.000 1.062 24 Y HN 0.442 nan 8.280 nan 0.000 0.522 25 W N 1.765 123.114 121.300 0.082 0.000 2.587 25 W HA 0.452 5.113 4.660 0.001 0.000 0.324 25 W C -1.107 175.445 176.519 0.056 0.000 1.040 25 W CA -0.785 56.602 57.345 0.071 0.000 1.222 25 W CB 1.543 31.043 29.460 0.067 0.000 1.381 25 W HN -0.132 nan 8.180 nan 0.000 0.483 26 N N 7.851 126.058 118.700 -0.822 0.000 3.151 26 N HA 0.075 4.816 4.740 0.001 0.000 0.219 26 N C -1.997 173.130 175.510 -0.638 0.000 1.434 26 N CA -1.025 51.634 53.050 -0.651 0.000 0.767 26 N CB 1.318 39.673 38.487 -0.220 0.000 1.564 26 N HN 0.150 nan 8.380 nan 0.000 0.612 27 P HA -0.006 nan 4.420 nan 0.000 0.225 27 P C -0.028 177.187 177.300 -0.141 0.000 1.148 27 P CA 0.976 63.802 63.100 -0.456 0.000 0.779 27 P CB 0.543 32.054 31.700 -0.315 0.000 0.780 28 D N -2.000 118.321 120.400 -0.132 0.000 2.339 28 D HA -0.015 4.625 4.640 0.001 0.000 0.217 28 D C 0.597 176.873 176.300 -0.041 0.000 1.050 28 D CA -0.264 53.698 54.000 -0.063 0.000 0.856 28 D CB -0.805 39.959 40.800 -0.060 0.000 0.922 28 D HN 0.174 nan 8.370 nan 0.000 0.518 29 Y N 2.700 122.923 120.300 -0.128 0.000 2.810 29 Y HA -0.057 4.494 4.550 0.001 0.000 0.332 29 Y C 0.260 176.063 175.900 -0.162 0.000 1.243 29 Y CA 0.060 58.080 58.100 -0.134 0.000 1.537 29 Y CB 0.339 38.720 38.460 -0.132 0.000 1.265 29 Y HN -0.184 nan 8.280 nan 0.000 0.572 30 Q N 6.120 125.355 119.800 -0.941 0.000 2.349 30 Q HA 0.255 4.595 4.340 0.001 0.000 0.254 30 Q C -0.430 174.854 176.000 -1.193 0.000 0.980 30 Q CA -0.470 54.862 55.803 -0.785 0.000 0.924 30 Q CB 1.138 29.608 28.738 -0.447 0.000 1.209 30 Q HN 0.577 nan 8.270 nan 0.000 0.445 31 V N 3.526 122.935 119.914 -0.841 0.000 2.763 31 V HA -0.048 4.072 4.120 0.001 0.000 0.306 31 V C 0.669 176.574 176.094 -0.315 0.000 1.059 31 V CA 0.482 62.451 62.300 -0.551 0.000 1.138 31 V CB 0.318 31.921 31.823 -0.367 0.000 0.940 31 V HN 0.558 nan 8.190 nan 0.000 0.489 32 K N 3.044 123.356 120.400 -0.146 0.000 2.156 32 K HA 0.356 4.677 4.320 0.001 0.000 0.250 32 K C 0.143 176.723 176.600 -0.034 0.000 0.955 32 K CA -0.850 55.394 56.287 -0.072 0.000 0.855 32 K CB 1.215 33.714 32.500 -0.001 0.000 1.101 32 K HN 0.475 nan 8.250 nan 0.000 0.434 33 D N 0.716 121.099 120.400 -0.028 0.000 2.264 33 D HA -0.114 4.527 4.640 0.001 0.000 0.208 33 D C 1.509 177.810 176.300 0.002 0.000 0.966 33 D CA 1.413 55.403 54.000 -0.017 0.000 0.864 33 D CB 0.017 40.809 40.800 -0.013 0.000 0.933 33 D HN 0.683 nan 8.370 nan 0.000 0.499 34 T N -2.316 112.251 114.554 0.022 0.000 3.065 34 T HA 0.008 4.359 4.350 0.001 0.000 0.252 34 T C 0.643 175.378 174.700 0.058 0.000 1.099 34 T CA -0.338 61.790 62.100 0.048 0.000 1.063 34 T CB 0.292 69.200 68.868 0.065 0.000 0.948 34 T HN -0.174 nan 8.240 nan 0.000 0.506 35 D N 1.653 122.088 120.400 0.059 0.000 2.357 35 D HA 0.310 4.951 4.640 0.001 0.000 0.242 35 D C -0.254 176.062 176.300 0.027 0.000 1.153 35 D CA -0.212 53.845 54.000 0.095 0.000 0.918 35 D CB 1.577 42.458 40.800 0.133 0.000 1.181 35 D HN 0.046 nan 8.370 nan 0.000 0.435 36 V N 2.502 122.449 119.914 0.055 0.000 2.439 36 V HA 0.312 4.433 4.120 0.001 0.000 0.282 36 V C 0.351 176.469 176.094 0.040 0.000 1.039 36 V CA -0.588 61.643 62.300 -0.115 0.000 0.913 36 V CB 1.131 32.722 31.823 -0.387 0.000 0.983 36 V HN 0.250 nan 8.190 nan 0.000 0.460 37 L N 4.156 125.293 121.223 -0.144 0.000 2.334 37 L HA 0.956 5.296 4.340 0.001 0.000 0.273 37 L C -0.005 176.763 176.870 -0.170 0.000 1.013 37 L CA -0.606 54.179 54.840 -0.092 0.000 0.816 37 L CB 1.915 43.747 42.059 -0.378 0.000 1.278 37 L HN 0.706 nan 8.230 nan 0.000 0.431 38 A N 2.542 125.472 122.820 0.183 0.000 2.486 38 A HA 0.778 5.099 4.320 0.001 0.000 0.300 38 A C -1.632 176.069 177.584 0.195 0.000 1.048 38 A CA -0.445 51.665 52.037 0.122 0.000 0.696 38 A CB 1.945 21.016 19.000 0.118 0.000 1.278 38 A HN 0.609 nan 8.150 nan 0.000 0.405 39 L N 1.841 123.022 121.223 -0.070 0.000 2.319 39 L HA 0.835 5.175 4.340 0.001 0.000 0.281 39 L C -1.760 174.834 176.870 -0.461 0.000 1.005 39 L CA -0.209 54.396 54.840 -0.392 0.000 0.828 39 L CB 0.631 42.157 42.059 -0.888 0.000 1.227 39 L HN 0.586 nan 8.230 nan 0.000 0.415 40 F N 3.531 123.388 119.950 -0.155 0.000 2.507 40 F HA 0.561 5.089 4.527 0.001 0.000 0.327 40 F C 0.319 176.126 175.800 0.013 0.000 1.068 40 F CA -0.575 57.386 58.000 -0.064 0.000 0.965 40 F CB 1.544 40.506 39.000 -0.063 0.000 1.192 40 F HN 0.386 nan 8.300 nan 0.000 0.476 41 R N 2.951 123.605 120.500 0.258 0.000 2.278 41 R HA 0.539 4.879 4.340 0.001 0.000 0.322 41 R C -1.765 174.606 176.300 0.118 0.000 1.058 41 R CA -0.270 55.936 56.100 0.178 0.000 0.991 41 R CB 0.333 30.742 30.300 0.182 0.000 1.140 41 R HN 0.539 nan 8.270 nan 0.000 0.518 42 V N 3.237 123.210 119.914 0.097 0.000 2.607 42 V HA 0.290 4.411 4.120 0.001 0.000 0.289 42 V C 0.314 176.468 176.094 0.100 0.000 1.053 42 V CA -0.315 62.028 62.300 0.072 0.000 0.996 42 V CB 1.744 33.590 31.823 0.039 0.000 0.995 42 V HN 0.677 nan 8.190 nan 0.000 0.476 43 T N 6.101 120.703 114.554 0.080 0.000 3.226 43 T HA 0.298 4.648 4.350 0.001 0.000 0.378 43 T C -2.578 172.163 174.700 0.068 0.000 1.380 43 T CA -0.856 61.297 62.100 0.088 0.000 1.396 43 T CB 1.036 69.942 68.868 0.065 0.000 1.044 43 T HN 0.545 nan 8.240 nan 0.000 0.586 44 P HA 0.078 nan 4.420 nan 0.000 0.269 44 P C -0.117 177.199 177.300 0.027 0.000 1.209 44 P CA -0.418 62.695 63.100 0.021 0.000 0.776 44 P CB 0.814 32.493 31.700 -0.034 0.000 0.876 45 Q N 2.851 122.661 119.800 0.017 0.000 2.386 45 Q HA 0.087 4.428 4.340 0.001 0.000 0.282 45 Q C -1.705 174.299 176.000 0.007 0.000 1.050 45 Q CA -1.026 54.782 55.803 0.010 0.000 0.918 45 Q CB -0.473 28.265 28.738 -0.000 0.000 1.266 45 Q HN 0.421 nan 8.270 nan 0.000 0.423 46 P HA -0.108 nan 4.420 nan 0.000 0.262 46 P C 0.546 177.845 177.300 -0.002 0.000 1.182 46 P CA 1.117 64.221 63.100 0.006 0.000 0.761 46 P CB 0.409 32.112 31.700 0.004 0.000 0.795 47 G N 1.594 110.391 108.800 -0.004 0.000 2.217 47 G HA2 -0.215 3.746 3.960 0.001 0.000 0.246 47 G HA3 -0.215 3.746 3.960 0.001 0.000 0.246 47 G C -0.037 174.851 174.900 -0.020 0.000 0.990 47 G CA -0.010 45.083 45.100 -0.011 0.000 0.627 47 G HN 0.559 nan 8.290 nan 0.000 0.522 48 V N 2.053 121.954 119.914 -0.021 0.000 2.461 48 V HA 0.434 4.554 4.120 0.001 0.000 0.275 48 V C 0.469 176.519 176.094 -0.073 0.000 1.047 48 V CA -0.560 61.721 62.300 -0.031 0.000 0.955 48 V CB 1.614 33.429 31.823 -0.013 0.000 0.988 48 V HN 0.360 nan 8.190 nan 0.000 0.471 49 D N 8.354 128.699 120.400 -0.092 0.000 2.434 49 D HA 0.077 4.717 4.640 0.001 0.000 0.252 49 D C -0.911 175.246 176.300 -0.238 0.000 1.185 49 D CA -1.701 52.205 54.000 -0.157 0.000 0.886 49 D CB 1.596 42.308 40.800 -0.148 0.000 1.148 49 D HN 0.263 nan 8.370 nan 0.000 0.483 50 P HA -0.196 nan 4.420 nan 0.000 0.216 50 P C 1.857 178.902 177.300 -0.425 0.000 1.150 50 P CA 1.047 63.826 63.100 -0.535 0.000 0.843 50 P CB 0.341 31.376 31.700 -1.109 0.000 0.787 51 I N -0.253 120.040 120.570 -0.463 0.000 2.226 51 I HA -0.225 3.945 4.170 0.001 0.000 0.245 51 I C 2.756 178.603 176.117 -0.450 0.000 1.100 51 I CA 1.606 62.526 61.300 -0.633 0.000 1.374 51 I CB -0.548 36.895 38.000 -0.929 0.000 1.057 51 I HN 0.002 nan 8.210 nan 0.000 0.413 52 E N 1.471 121.495 120.200 -0.292 0.000 2.072 52 E HA -0.191 4.159 4.350 0.001 0.000 0.191 52 E C 2.111 178.667 176.600 -0.073 0.000 0.985 52 E CA 1.643 57.973 56.400 -0.117 0.000 0.801 52 E CB -0.155 29.519 29.700 -0.042 0.000 0.750 52 E HN 0.392 nan 8.360 nan 0.000 0.452 53 A N 1.020 123.772 122.820 -0.114 0.000 1.883 53 A HA -0.139 4.182 4.320 0.001 0.000 0.217 53 A C 2.487 179.966 177.584 -0.175 0.000 1.186 53 A CA 2.433 54.406 52.037 -0.108 0.000 0.624 53 A CB -1.245 17.689 19.000 -0.111 0.000 0.822 53 A HN 0.423 nan 8.150 nan 0.000 0.444 54 A N -0.196 122.524 122.820 -0.166 0.000 1.858 54 A HA 0.120 4.441 4.320 0.001 0.000 0.216 54 A C 2.556 180.069 177.584 -0.118 0.000 1.190 54 A CA 2.401 54.363 52.037 -0.124 0.000 0.617 54 A CB -1.191 17.788 19.000 -0.035 0.000 0.827 54 A HN 1.184 nan 8.150 nan 0.000 0.443 55 A N -0.232 122.559 122.820 -0.049 0.000 1.940 55 A HA 0.117 4.437 4.320 0.001 0.000 0.219 55 A C 2.499 179.931 177.584 -0.253 0.000 1.176 55 A CA 2.243 54.298 52.037 0.031 0.000 0.631 55 A CB -1.032 18.081 19.000 0.189 0.000 0.814 55 A HN 1.117 nan 8.150 nan 0.000 0.446 56 A N -0.528 122.053 122.820 -0.398 0.000 1.883 56 A HA -0.044 4.277 4.320 0.001 0.000 0.217 56 A C 2.236 179.239 177.584 -0.968 0.000 1.186 56 A CA 1.909 53.354 52.037 -0.987 0.000 0.624 56 A CB -1.006 17.666 19.000 -0.546 0.000 0.822 56 A HN 0.432 nan 8.150 nan 0.000 0.444 57 V N -0.156 119.366 119.914 -0.654 0.000 2.343 57 V HA -0.248 3.873 4.120 0.001 0.000 0.247 57 V C 3.048 178.826 176.094 -0.525 0.000 1.051 57 V CA 1.943 63.853 62.300 -0.650 0.000 1.036 57 V CB -1.293 30.126 31.823 -0.673 0.000 0.654 57 V HN 0.631 nan 8.190 nan 0.000 0.451 58 A N 0.548 123.122 122.820 -0.410 0.000 1.877 58 A HA -0.096 4.224 4.320 0.001 0.000 0.216 58 A C 2.424 179.720 177.584 -0.481 0.000 1.186 58 A CA 2.057 53.901 52.037 -0.322 0.000 0.620 58 A CB -1.255 17.645 19.000 -0.166 0.000 0.822 58 A HN 0.519 nan 8.150 nan 0.000 0.443 59 G N -0.788 107.510 108.800 -0.837 0.000 2.404 59 G HA2 -0.157 3.803 3.960 0.001 0.000 0.215 59 G HA3 -0.157 3.803 3.960 0.001 0.000 0.215 59 G C 1.350 175.824 174.900 -0.710 0.000 1.174 59 G CA 0.863 45.152 45.100 -1.352 0.000 0.780 59 G HN 0.439 nan 8.290 nan 0.000 0.537 60 E N 0.956 120.762 120.200 -0.657 0.000 2.338 60 E HA -0.077 4.274 4.350 0.001 0.000 0.197 60 E C 2.534 178.995 176.600 -0.232 0.000 1.007 60 E CA 1.080 57.227 56.400 -0.422 0.000 0.849 60 E CB -0.065 29.267 29.700 -0.613 0.000 0.774 60 E HN 0.572 nan 8.360 nan 0.000 0.506 61 S N -0.942 114.645 115.700 -0.189 0.000 2.572 61 S HA 0.149 4.619 4.470 0.001 0.000 0.228 61 S C 1.299 175.983 174.600 0.140 0.000 0.963 61 S CA 0.358 58.573 58.200 0.025 0.000 0.939 61 S CB 0.254 63.544 63.200 0.151 0.000 0.804 61 S HN 0.146 nan 8.310 nan 0.000 0.480 62 S N 1.226 116.931 115.700 0.009 0.000 4.238 62 S HA 0.204 4.674 4.470 0.001 0.000 0.167 62 S C 1.303 175.904 174.600 0.003 0.000 0.921 62 S CA 0.617 58.845 58.200 0.048 0.000 1.128 62 S CB -0.061 63.176 63.200 0.063 0.000 1.636 62 S HN 0.620 nan 8.310 nan 0.000 0.753 63 T N -0.651 113.918 114.554 0.025 0.000 3.046 63 T HA 0.642 4.993 4.350 0.001 0.000 0.270 63 T C 0.640 175.402 174.700 0.104 0.000 0.920 63 T CA 0.487 62.632 62.100 0.074 0.000 0.874 63 T CB 0.058 69.019 68.868 0.155 0.000 1.214 63 T HN 0.786 nan 8.240 nan 0.000 0.536 64 A N 1.087 123.932 122.820 0.041 0.000 2.310 64 A HA 0.728 5.049 4.320 0.001 0.000 0.260 64 A C 0.376 178.028 177.584 0.112 0.000 1.112 64 A CA -0.012 52.090 52.037 0.110 0.000 0.804 64 A CB 0.404 19.332 19.000 -0.119 0.000 1.081 64 A HN 0.491 nan 8.150 nan 0.000 0.499 65 T N -1.702 112.974 114.554 0.203 0.000 2.769 65 T HA 0.390 4.741 4.350 0.001 0.000 0.306 65 T C 0.481 175.336 174.700 0.259 0.000 1.400 65 T CA 0.081 62.320 62.100 0.232 0.000 1.007 65 T CB 0.417 69.365 68.868 0.133 0.000 1.392 65 T HN 1.080 nan 8.240 nan 0.000 0.500 66 W N 1.924 123.337 121.300 0.188 0.000 2.424 66 W HA 0.142 4.803 4.660 0.001 0.000 0.264 66 W C 0.290 176.809 176.519 0.001 0.000 1.229 66 W CA 1.162 58.577 57.345 0.116 0.000 1.208 66 W CB -1.156 28.377 29.460 0.122 0.000 1.127 66 W HN 0.618 nan 8.180 nan 0.000 0.588 67 T N 0.320 114.417 114.554 -0.761 0.000 2.883 67 T HA 0.454 4.805 4.350 0.001 0.000 0.296 67 T C -0.609 173.865 174.700 -0.378 0.000 1.117 67 T CA -0.566 61.080 62.100 -0.757 0.000 1.006 67 T CB 1.979 70.024 68.868 -1.371 0.000 1.191 67 T HN -0.208 nan 8.240 nan 0.000 0.508 68 V N 3.566 123.335 119.914 -0.242 0.000 2.637 68 V HA 0.440 4.561 4.120 0.001 0.000 0.296 68 V C 0.258 176.324 176.094 -0.046 0.000 1.046 68 V CA -0.204 62.045 62.300 -0.085 0.000 1.066 68 V CB 0.825 32.627 31.823 -0.036 0.000 0.968 68 V HN 0.721 nan 8.190 nan 0.000 0.483 69 V N 3.331 123.252 119.914 0.011 0.000 2.531 69 V HA 0.403 4.524 4.120 0.001 0.000 0.301 69 V C 0.658 176.748 176.094 -0.006 0.000 1.034 69 V CA -0.898 61.377 62.300 -0.041 0.000 0.865 69 V CB 1.551 33.283 31.823 -0.153 0.000 0.995 69 V HN 1.015 nan 8.190 nan 0.000 0.424 70 W N 3.111 124.423 121.300 0.021 0.000 2.468 70 W HA -0.104 4.557 4.660 0.001 0.000 0.262 70 W C 1.350 177.794 176.519 -0.125 0.000 1.241 70 W CA 1.305 58.629 57.345 -0.034 0.000 1.232 70 W CB -1.519 27.930 29.460 -0.019 0.000 1.124 70 W HN 0.775 nan 8.180 nan 0.000 0.597 71 T N -1.414 112.543 114.554 -0.995 0.000 3.025 71 T HA -0.217 4.134 4.350 0.001 0.000 0.270 71 T C 1.120 175.575 174.700 -0.409 0.000 1.126 71 T CA 1.560 63.096 62.100 -0.940 0.000 1.105 71 T CB -0.507 67.835 68.868 -0.878 0.000 0.884 71 T HN -0.034 nan 8.240 nan 0.000 0.522 72 D N 1.553 121.773 120.400 -0.299 0.000 2.117 72 D HA -0.034 4.607 4.640 0.001 0.000 0.197 72 D C 1.938 178.089 176.300 -0.248 0.000 0.987 72 D CA 0.567 54.446 54.000 -0.201 0.000 0.829 72 D CB -0.231 40.494 40.800 -0.125 0.000 0.961 72 D HN 0.277 nan 8.370 nan 0.000 0.460 73 L N 0.418 121.416 121.223 -0.374 0.000 2.556 73 L HA -0.122 4.218 4.340 0.001 0.000 0.230 73 L C 1.845 178.660 176.870 -0.093 0.000 1.163 73 L CA 0.940 55.620 54.840 -0.268 0.000 0.819 73 L CB -0.944 41.000 42.059 -0.192 0.000 0.939 73 L HN 0.153 nan 8.230 nan 0.000 0.452 74 L N -1.257 119.920 121.223 -0.077 0.000 2.628 74 L HA 0.098 4.439 4.340 0.001 0.000 0.229 74 L C 0.835 177.703 176.870 -0.003 0.000 1.137 74 L CA -0.010 54.816 54.840 -0.024 0.000 0.909 74 L CB -0.116 41.923 42.059 -0.033 0.000 1.137 74 L HN 0.279 nan 8.230 nan 0.000 0.470 75 T N -3.904 110.652 114.554 0.004 0.000 2.906 75 T HA 0.627 4.977 4.350 0.001 0.000 0.295 75 T C 0.023 174.750 174.700 0.045 0.000 1.075 75 T CA -0.451 61.713 62.100 0.107 0.000 1.005 75 T CB 2.323 71.316 68.868 0.209 0.000 1.136 75 T HN -0.049 nan 8.240 nan 0.000 0.498 76 A N 1.157 123.966 122.820 -0.019 0.000 3.029 76 A HA 0.611 4.931 4.320 0.001 0.000 0.251 76 A C 1.912 179.266 177.584 -0.384 0.000 1.749 76 A CA 0.148 52.016 52.037 -0.282 0.000 1.386 76 A CB -1.542 17.176 19.000 -0.471 0.000 1.043 76 A HN 1.336 nan 8.150 nan 0.000 0.638 77 A N 0.644 123.417 122.820 -0.079 0.000 1.948 77 A HA -0.245 4.075 4.320 0.001 0.000 0.220 77 A C 1.588 179.140 177.584 -0.053 0.000 1.177 77 A CA 2.196 54.247 52.037 0.022 0.000 0.636 77 A CB -0.497 18.541 19.000 0.064 0.000 0.815 77 A HN 0.621 nan 8.150 nan 0.000 0.449 78 D N -0.690 119.654 120.400 -0.092 0.000 2.182 78 D HA -0.125 4.515 4.640 0.001 0.000 0.201 78 D C 1.692 177.914 176.300 -0.129 0.000 0.986 78 D CA 0.954 54.898 54.000 -0.094 0.000 0.847 78 D CB -0.038 40.719 40.800 -0.072 0.000 0.942 78 D HN 0.367 nan 8.370 nan 0.000 0.467 79 L N -0.525 120.562 121.223 -0.227 0.000 2.354 79 L HA -0.022 4.318 4.340 0.001 0.000 0.212 79 L C 1.034 177.810 176.870 -0.156 0.000 1.091 79 L CA 1.137 55.836 54.840 -0.235 0.000 0.828 79 L CB -0.254 41.596 42.059 -0.348 0.000 0.973 79 L HN 0.073 nan 8.230 nan 0.000 0.461 80 Y N 0.634 120.923 120.300 -0.020 0.000 2.420 80 Y HA 0.125 4.675 4.550 0.001 0.000 0.292 80 Y C 1.273 177.176 175.900 0.005 0.000 1.119 80 Y CA -0.298 57.791 58.100 -0.018 0.000 1.229 80 Y CB -0.414 38.035 38.460 -0.019 0.000 1.026 80 Y HN 0.026 nan 8.280 nan 0.000 0.554 81 R N 1.008 121.597 120.500 0.148 0.000 2.489 81 R HA 0.369 4.710 4.340 0.001 0.000 0.287 81 R C 0.280 176.626 176.300 0.077 0.000 1.053 81 R CA 0.005 56.218 56.100 0.190 0.000 1.036 81 R CB 0.453 30.734 30.300 -0.031 0.000 0.966 81 R HN 0.110 nan 8.270 nan 0.000 0.432 82 A N 3.770 126.652 122.820 0.104 0.000 2.332 82 A HA 0.281 4.602 4.320 0.001 0.000 0.258 82 A C -0.394 177.130 177.584 -0.099 0.000 1.087 82 A CA -0.450 51.478 52.037 -0.180 0.000 0.802 82 A CB 0.533 19.211 19.000 -0.536 0.000 1.042 82 A HN 0.572 nan 8.150 nan 0.000 0.489 83 K N 1.035 121.287 120.400 -0.246 0.000 2.426 83 K HA 0.580 4.901 4.320 0.001 0.000 0.254 83 K C -0.874 175.758 176.600 0.053 0.000 0.936 83 K CA -0.381 55.825 56.287 -0.135 0.000 0.801 83 K CB 1.687 33.953 32.500 -0.390 0.000 1.139 83 K HN 0.654 nan 8.250 nan 0.000 0.424 84 A N 3.684 126.599 122.820 0.159 0.000 2.671 84 A HA 0.232 4.552 4.320 0.001 0.000 0.306 84 A C 0.399 178.113 177.584 0.217 0.000 1.473 84 A CA -0.505 51.685 52.037 0.255 0.000 1.155 84 A CB -0.726 18.497 19.000 0.370 0.000 1.123 84 A HN 0.758 nan 8.150 nan 0.000 0.545 85 Y N 0.918 121.275 120.300 0.095 0.000 2.544 85 Y HA 0.399 4.949 4.550 0.001 0.000 0.286 85 Y C 0.513 176.432 175.900 0.031 0.000 1.141 85 Y CA 0.173 58.259 58.100 -0.023 0.000 1.299 85 Y CB 0.092 38.628 38.460 0.126 0.000 1.030 85 Y HN 0.427 nan 8.280 nan 0.000 0.543 86 K N 0.699 121.031 120.400 -0.114 0.000 2.561 86 K HA 0.588 4.909 4.320 0.001 0.000 0.254 86 K C -2.359 174.423 176.600 0.305 0.000 0.942 86 K CA -0.665 55.672 56.287 0.083 0.000 0.818 86 K CB 2.368 34.793 32.500 -0.125 0.000 1.306 86 K HN -0.070 nan 8.250 nan 0.000 0.435 87 V N 2.918 123.054 119.914 0.371 0.000 2.686 87 V HA 0.460 4.581 4.120 0.001 0.000 0.306 87 V C -1.506 174.786 176.094 0.330 0.000 1.065 87 V CA -0.730 61.769 62.300 0.331 0.000 0.894 87 V CB 2.110 34.059 31.823 0.210 0.000 1.004 87 V HN 0.892 nan 8.190 nan 0.000 0.424 88 D N 1.886 122.515 120.400 0.382 0.000 2.947 88 D HA 0.353 4.994 4.640 0.001 0.000 0.224 88 D C -0.675 175.821 176.300 0.326 0.000 1.230 88 D CA -0.592 53.623 54.000 0.359 0.000 0.871 88 D CB 1.752 42.764 40.800 0.354 0.000 1.671 88 D HN 0.541 nan 8.370 nan 0.000 0.507 89 Q N 0.784 120.705 119.800 0.202 0.000 2.479 89 Q HA 0.196 4.537 4.340 0.001 0.000 0.267 89 Q C -0.657 175.216 176.000 -0.212 0.000 1.071 89 Q CA -0.183 55.468 55.803 -0.254 0.000 0.935 89 Q CB 0.805 29.365 28.738 -0.297 0.000 1.295 89 Q HN 0.338 nan 8.270 nan 0.000 0.476 90 V N 5.516 125.156 119.914 -0.457 0.000 2.461 90 V HA 0.036 4.156 4.120 0.001 0.000 0.275 90 V C -1.543 174.388 176.094 -0.272 0.000 1.047 90 V CA -1.083 60.952 62.300 -0.442 0.000 0.955 90 V CB 0.899 32.331 31.823 -0.652 0.000 0.988 90 V HN 0.877 nan 8.190 nan 0.000 0.471 91 P HA -0.259 nan 4.420 nan 0.000 0.232 91 P C 0.551 177.747 177.300 -0.173 0.000 1.135 91 P CA 2.185 65.148 63.100 -0.228 0.000 0.969 91 P CB 0.027 31.465 31.700 -0.437 0.000 0.777 92 N N -3.272 115.322 118.700 -0.177 0.000 2.365 92 N HA 0.095 4.836 4.740 0.001 0.000 0.257 92 N C -0.339 175.092 175.510 -0.132 0.000 1.287 92 N CA -0.185 52.788 53.050 -0.129 0.000 0.882 92 N CB 0.207 38.633 38.487 -0.102 0.000 1.250 92 N HN 0.010 nan 8.380 nan 0.000 0.507 93 N N 1.234 119.825 118.700 -0.182 0.000 2.607 93 N HA 0.152 4.892 4.740 0.001 0.000 0.271 93 N C -2.382 172.973 175.510 -0.258 0.000 1.142 93 N CA -1.570 51.369 53.050 -0.185 0.000 0.810 93 N CB 1.740 40.117 38.487 -0.183 0.000 1.306 93 N HN -0.053 nan 8.380 nan 0.000 0.536 94 P HA -0.010 nan 4.420 nan 0.000 0.239 94 P C 0.286 177.458 177.300 -0.213 0.000 1.184 94 P CA 0.887 63.855 63.100 -0.220 0.000 0.760 94 P CB 0.593 32.235 31.700 -0.097 0.000 0.884 95 E N -0.630 119.464 120.200 -0.177 0.000 2.364 95 E HA 0.041 4.391 4.350 0.001 0.000 0.196 95 E C 0.619 177.173 176.600 -0.077 0.000 0.990 95 E CA 0.216 56.578 56.400 -0.063 0.000 0.886 95 E CB 0.242 29.923 29.700 -0.032 0.000 0.866 95 E HN 0.494 nan 8.360 nan 0.000 0.493 96 Q N -0.059 119.569 119.800 -0.288 0.000 2.301 96 Q HA 0.481 4.822 4.340 0.001 0.000 0.267 96 Q C -1.329 174.323 176.000 -0.580 0.000 1.035 96 Q CA -0.591 55.051 55.803 -0.267 0.000 0.856 96 Q CB 1.729 30.305 28.738 -0.269 0.000 1.337 96 Q HN 0.013 nan 8.270 nan 0.000 0.450 97 Y N 0.155 120.332 120.300 -0.205 0.000 2.457 97 Y HA 0.419 4.969 4.550 0.001 0.000 0.343 97 Y C -0.991 174.820 175.900 -0.148 0.000 0.994 97 Y CA -0.950 57.051 58.100 -0.165 0.000 1.031 97 Y CB 1.222 39.652 38.460 -0.051 0.000 1.246 97 Y HN 0.507 nan 8.280 nan 0.000 0.449 98 F N 2.152 122.196 119.950 0.156 0.000 2.410 98 F HA 0.657 5.185 4.527 0.001 0.000 0.348 98 F C 0.330 176.148 175.800 0.029 0.000 1.106 98 F CA -0.952 57.056 58.000 0.013 0.000 1.163 98 F CB 1.034 40.029 39.000 -0.007 0.000 1.129 98 F HN 0.508 nan 8.300 nan 0.000 0.516 99 A N 4.260 127.166 122.820 0.143 0.000 2.335 99 A HA 0.660 4.980 4.320 0.001 0.000 0.304 99 A C -1.730 175.852 177.584 -0.003 0.000 1.118 99 A CA -0.562 51.555 52.037 0.132 0.000 0.757 99 A CB 0.229 19.321 19.000 0.153 0.000 1.188 99 A HN 0.583 nan 8.150 nan 0.000 0.460 100 Y N 2.003 122.280 120.300 -0.038 0.000 2.327 100 Y HA 0.579 5.129 4.550 0.001 0.000 0.336 100 Y C 0.291 176.113 175.900 -0.130 0.000 1.035 100 Y CA -0.082 57.924 58.100 -0.156 0.000 1.165 100 Y CB 1.032 39.120 38.460 -0.620 0.000 1.181 100 Y HN 0.478 nan 8.280 nan 0.000 0.494 101 I N 2.757 123.549 120.570 0.369 0.000 2.545 101 I HA 0.699 4.870 4.170 0.001 0.000 0.292 101 I C -0.629 175.778 176.117 0.483 0.000 1.040 101 I CA -1.149 60.376 61.300 0.374 0.000 1.068 101 I CB 2.045 40.204 38.000 0.265 0.000 1.251 101 I HN 0.626 nan 8.210 nan 0.000 0.424 102 A N 5.467 128.455 122.820 0.280 0.000 2.330 102 A HA 0.842 5.163 4.320 0.001 0.000 0.327 102 A C -1.649 175.895 177.584 -0.068 0.000 1.155 102 A CA -0.311 51.845 52.037 0.198 0.000 0.803 102 A CB 0.742 19.827 19.000 0.143 0.000 1.208 102 A HN 0.570 nan 8.150 nan 0.000 0.477 103 Y N 0.242 120.631 120.300 0.149 0.000 2.425 103 Y HA 0.505 5.056 4.550 0.001 0.000 0.344 103 Y C 0.310 176.324 175.900 0.189 0.000 0.969 103 Y CA -0.957 57.248 58.100 0.176 0.000 1.052 103 Y CB 1.634 40.306 38.460 0.353 0.000 1.215 103 Y HN 0.812 nan 8.280 nan 0.000 0.451 104 E N 2.336 122.691 120.200 0.259 0.000 2.392 104 E HA 0.059 4.409 4.350 0.001 0.000 0.264 104 E C 0.593 177.343 176.600 0.249 0.000 1.024 104 E CA 0.114 56.636 56.400 0.203 0.000 0.903 104 E CB 0.768 30.562 29.700 0.156 0.000 0.963 104 E HN 0.828 nan 8.360 nan 0.000 0.432 105 L N 3.319 124.681 121.223 0.230 0.000 2.012 105 L HA -0.214 4.126 4.340 0.001 0.000 0.210 105 L C 0.757 177.768 176.870 0.235 0.000 1.073 105 L CA 1.854 56.851 54.840 0.262 0.000 0.748 105 L CB -0.192 41.976 42.059 0.181 0.000 0.891 105 L HN 0.643 nan 8.230 nan 0.000 0.431 106 D N -0.151 120.340 120.400 0.151 0.000 2.389 106 D HA -0.163 4.478 4.640 0.001 0.000 0.221 106 D C 2.081 178.356 176.300 -0.041 0.000 0.974 106 D CA 0.762 54.823 54.000 0.101 0.000 0.923 106 D CB -0.081 40.819 40.800 0.166 0.000 0.892 106 D HN 0.390 nan 8.370 nan 0.000 0.518 107 L N -0.954 120.142 121.223 -0.211 0.000 2.395 107 L HA 0.048 4.389 4.340 0.001 0.000 0.218 107 L C 0.212 176.675 176.870 -0.679 0.000 1.130 107 L CA 0.283 54.797 54.840 -0.543 0.000 0.826 107 L CB -0.125 41.456 42.059 -0.796 0.000 0.941 107 L HN -0.101 nan 8.230 nan 0.000 0.451 108 F N -0.177 119.758 119.950 -0.024 0.000 2.458 108 F HA 0.315 4.843 4.527 0.001 0.000 0.330 108 F C 0.622 176.476 175.800 0.091 0.000 1.082 108 F CA -1.223 56.780 58.000 0.006 0.000 0.995 108 F CB 0.950 39.892 39.000 -0.096 0.000 1.170 108 F HN -0.173 nan 8.300 nan 0.000 0.478 109 E N 1.738 122.098 120.200 0.267 0.000 2.259 109 E HA 0.172 4.523 4.350 0.001 0.000 0.281 109 E C -0.834 175.874 176.600 0.180 0.000 1.037 109 E CA -0.670 55.824 56.400 0.158 0.000 0.854 109 E CB 0.565 30.308 29.700 0.072 0.000 1.051 109 E HN 0.504 nan 8.360 nan 0.000 0.409 110 E N 2.826 123.080 120.200 0.090 0.000 2.608 110 E HA 0.114 4.464 4.350 0.001 0.000 0.259 110 E C 0.893 177.265 176.600 -0.380 0.000 0.951 110 E CA 1.416 57.769 56.400 -0.079 0.000 0.945 110 E CB 0.323 29.976 29.700 -0.078 0.000 0.916 110 E HN 0.809 nan 8.360 nan 0.000 0.477 111 G N 2.591 110.788 108.800 -1.005 0.000 2.258 111 G HA2 -0.328 3.632 3.960 0.001 0.000 0.274 111 G HA3 -0.328 3.632 3.960 0.001 0.000 0.274 111 G C 0.138 174.540 174.900 -0.831 0.000 1.021 111 G CA 0.641 44.739 45.100 -1.670 0.000 0.798 111 G HN 0.522 nan 8.290 nan 0.000 0.507 112 S N -0.413 115.101 115.700 -0.310 0.000 2.640 112 S HA 0.600 5.070 4.470 0.001 0.000 0.320 112 S C 1.514 176.198 174.600 0.141 0.000 1.097 112 S CA -0.913 57.283 58.200 -0.007 0.000 1.092 112 S CB 0.358 63.561 63.200 0.005 0.000 0.988 112 S HN 0.176 nan 8.310 nan 0.000 0.470 113 I N 4.099 124.721 120.570 0.087 0.000 2.439 113 I HA -0.040 4.131 4.170 0.001 0.000 0.251 113 I C 2.564 178.545 176.117 -0.227 0.000 1.139 113 I CA 1.264 62.458 61.300 -0.177 0.000 1.438 113 I CB -1.726 36.072 38.000 -0.336 0.000 1.085 113 I HN 0.745 nan 8.210 nan 0.000 0.427 114 A N 1.078 123.874 122.820 -0.040 0.000 1.877 114 A HA -0.238 4.083 4.320 0.001 0.000 0.216 114 A C 2.245 179.819 177.584 -0.015 0.000 1.186 114 A CA 1.894 53.939 52.037 0.013 0.000 0.620 114 A CB -0.924 18.100 19.000 0.040 0.000 0.822 114 A HN 0.476 nan 8.150 nan 0.000 0.443 115 N N -0.237 118.474 118.700 0.019 0.000 2.120 115 N HA -0.161 4.580 4.740 0.001 0.000 0.188 115 N C 1.796 177.362 175.510 0.093 0.000 1.024 115 N CA 1.697 54.782 53.050 0.059 0.000 0.852 115 N CB -0.208 38.338 38.487 0.099 0.000 1.003 115 N HN 0.341 nan 8.380 nan 0.000 0.424 116 L N 1.473 122.736 121.223 0.067 0.000 2.017 116 L HA -0.142 4.198 4.340 0.001 0.000 0.208 116 L C 2.585 179.386 176.870 -0.115 0.000 1.073 116 L CA 2.358 57.201 54.840 0.005 0.000 0.745 116 L CB -1.332 40.621 42.059 -0.177 0.000 0.894 116 L HN 0.326 nan 8.230 nan 0.000 0.432 117 T N -3.017 111.363 114.554 -0.291 0.000 2.857 117 T HA -0.053 4.297 4.350 0.001 0.000 0.266 117 T C 1.955 176.623 174.700 -0.054 0.000 1.048 117 T CA 0.883 62.821 62.100 -0.270 0.000 1.139 117 T CB -0.982 67.635 68.868 -0.419 0.000 0.874 117 T HN 0.366 nan 8.240 nan 0.000 0.455 118 A N 1.665 124.469 122.820 -0.027 0.000 1.948 118 A HA -0.101 4.220 4.320 0.001 0.000 0.220 118 A C 2.615 180.221 177.584 0.037 0.000 1.177 118 A CA 2.210 54.255 52.037 0.012 0.000 0.636 118 A CB -1.020 17.986 19.000 0.010 0.000 0.815 118 A HN 0.565 nan 8.150 nan 0.000 0.449 119 S N -0.390 115.340 115.700 0.050 0.000 2.315 119 S HA 0.020 4.491 4.470 0.001 0.000 0.211 119 S C 1.834 176.496 174.600 0.103 0.000 1.029 119 S CA 0.889 59.128 58.200 0.065 0.000 0.956 119 S CB -0.375 62.867 63.200 0.069 0.000 0.918 119 S HN 0.432 nan 8.310 nan 0.000 0.470 120 I N 2.730 123.358 120.570 0.097 0.000 2.145 120 I HA -0.179 3.991 4.170 0.001 0.000 0.244 120 I C 2.034 178.381 176.117 0.383 0.000 1.075 120 I CA 1.732 63.148 61.300 0.194 0.000 1.332 120 I CB -1.329 36.766 38.000 0.157 0.000 1.033 120 I HN 0.432 nan 8.210 nan 0.000 0.410 121 I N -2.615 118.139 120.570 0.308 0.000 3.974 121 I HA 0.397 4.568 4.170 0.001 0.000 0.334 121 I C 1.928 178.193 176.117 0.248 0.000 1.437 121 I CA 0.170 61.703 61.300 0.387 0.000 1.113 121 I CB -0.183 37.892 38.000 0.125 0.000 1.063 121 I HN -0.009 nan 8.210 nan 0.000 0.400 122 G N 2.659 111.564 108.800 0.175 0.000 2.628 122 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 122 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 122 G C 1.222 176.205 174.900 0.138 0.000 1.240 122 G CA 1.536 46.706 45.100 0.115 0.000 0.792 122 G HN 0.482 nan 8.290 nan 0.000 0.593 123 N N -0.514 118.268 118.700 0.136 0.000 2.419 123 N HA -0.011 4.730 4.740 0.001 0.000 0.216 123 N C 2.310 177.910 175.510 0.150 0.000 1.118 123 N CA 0.904 54.040 53.050 0.143 0.000 0.850 123 N CB 0.100 38.651 38.487 0.107 0.000 1.292 123 N HN 0.298 nan 8.380 nan 0.000 0.467 124 V N -0.370 119.560 119.914 0.027 0.000 2.511 124 V HA -0.232 3.888 4.120 0.001 0.000 0.257 124 V C 1.586 177.609 176.094 -0.119 0.000 1.088 124 V CA 1.611 63.801 62.300 -0.183 0.000 1.098 124 V CB -1.284 30.286 31.823 -0.421 0.000 0.674 124 V HN 0.012 nan 8.190 nan 0.000 0.470 125 F N 1.906 121.904 119.950 0.081 0.000 2.661 125 F HA 0.395 4.922 4.527 0.001 0.000 0.298 125 F C 2.276 178.205 175.800 0.215 0.000 1.137 125 F CA 0.921 59.031 58.000 0.184 0.000 1.454 125 F CB -0.413 38.699 39.000 0.186 0.000 1.103 125 F HN 0.349 nan 8.300 nan 0.000 0.577 126 G N -1.602 107.385 108.800 0.312 0.000 3.324 126 G HA2 0.036 3.996 3.960 0.001 0.000 0.251 126 G HA3 0.036 3.996 3.960 0.001 0.000 0.251 126 G C -0.030 174.996 174.900 0.209 0.000 1.072 126 G CA -0.143 45.094 45.100 0.228 0.000 0.787 126 G HN 0.038 nan 8.290 nan 0.000 0.537 127 F N 1.865 121.826 119.950 0.019 0.000 2.538 127 F HA 0.267 4.795 4.527 0.001 0.000 0.371 127 F C 1.696 177.490 175.800 -0.011 0.000 1.087 127 F CA -0.287 57.706 58.000 -0.011 0.000 1.250 127 F CB 1.111 40.076 39.000 -0.058 0.000 1.110 127 F HN -0.052 nan 8.300 nan 0.000 0.570 128 K N 3.431 123.680 120.400 -0.252 0.000 2.057 128 K HA -0.150 4.170 4.320 0.001 0.000 0.207 128 K C 2.025 178.566 176.600 -0.098 0.000 1.049 128 K CA 1.402 57.587 56.287 -0.170 0.000 0.931 128 K CB -0.223 32.140 32.500 -0.229 0.000 0.714 128 K HN 0.723 nan 8.250 nan 0.000 0.440 129 A N 1.002 123.752 122.820 -0.117 0.000 2.125 129 A HA -0.045 4.275 4.320 0.001 0.000 0.219 129 A C 0.898 178.524 177.584 0.071 0.000 1.156 129 A CA 0.781 52.828 52.037 0.015 0.000 0.671 129 A CB 0.049 19.110 19.000 0.102 0.000 0.794 129 A HN 0.050 nan 8.150 nan 0.000 0.459 130 V N 0.830 120.808 119.914 0.108 0.000 2.277 130 V HA 0.119 4.240 4.120 0.001 0.000 0.269 130 V C 1.260 177.385 176.094 0.051 0.000 1.036 130 V CA -0.397 61.946 62.300 0.071 0.000 0.821 130 V CB 0.910 32.766 31.823 0.054 0.000 1.052 130 V HN 0.578 nan 8.190 nan 0.000 0.462 131 K N 3.384 123.804 120.400 0.033 0.000 2.089 131 K HA -0.099 4.222 4.320 0.001 0.000 0.210 131 K C 0.672 177.286 176.600 0.023 0.000 1.048 131 K CA 1.754 58.052 56.287 0.019 0.000 0.926 131 K CB 0.165 32.676 32.500 0.018 0.000 0.714 131 K HN 0.778 nan 8.250 nan 0.000 0.448 132 A N -0.001 122.861 122.820 0.070 0.000 2.594 132 A HA 0.630 4.951 4.320 0.001 0.000 0.295 132 A C -1.922 175.804 177.584 0.237 0.000 1.071 132 A CA -0.827 51.308 52.037 0.164 0.000 0.685 132 A CB 1.673 20.758 19.000 0.141 0.000 1.285 132 A HN 0.139 nan 8.150 nan 0.000 0.405 133 L N 0.480 121.992 121.223 0.480 0.000 2.506 133 L HA 0.844 5.184 4.340 0.001 0.000 0.257 133 L C -0.755 176.214 176.870 0.165 0.000 0.964 133 L CA -0.136 54.790 54.840 0.143 0.000 0.836 133 L CB 2.057 43.962 42.059 -0.256 0.000 1.384 133 L HN 0.857 nan 8.230 nan 0.000 0.410 134 R N 3.716 124.350 120.500 0.224 0.000 2.508 134 R HA 0.499 4.839 4.340 0.001 0.000 0.283 134 R C -1.967 174.492 176.300 0.265 0.000 1.120 134 R CA -0.822 55.459 56.100 0.302 0.000 0.958 134 R CB 1.613 32.037 30.300 0.207 0.000 1.215 134 R HN 0.669 nan 8.270 nan 0.000 0.427 135 L N 4.542 125.917 121.223 0.254 0.000 2.325 135 L HA 0.209 4.550 4.340 0.001 0.000 0.284 135 L C 0.795 177.582 176.870 -0.138 0.000 1.089 135 L CA 0.661 55.400 54.840 -0.168 0.000 0.836 135 L CB 0.962 42.966 42.059 -0.092 0.000 1.184 135 L HN 0.703 nan 8.230 nan 0.000 0.444 136 E N 2.238 122.307 120.200 -0.218 0.000 2.127 136 E HA 0.086 4.437 4.350 0.001 0.000 0.191 136 E C -0.247 176.283 176.600 -0.116 0.000 0.964 136 E CA 0.493 56.812 56.400 -0.135 0.000 0.832 136 E CB 0.429 29.979 29.700 -0.251 0.000 0.790 136 E HN 0.760 nan 8.360 nan 0.000 0.465 137 D N -1.526 118.767 120.400 -0.177 0.000 2.653 137 D HA 0.357 4.997 4.640 0.001 0.000 0.258 137 D C -1.345 175.003 176.300 0.080 0.000 1.252 137 D CA -0.403 53.595 54.000 -0.004 0.000 0.777 137 D CB 1.367 42.275 40.800 0.180 0.000 1.339 137 D HN -0.213 nan 8.370 nan 0.000 0.422 138 M N 1.019 120.652 119.600 0.055 0.000 2.550 138 M HA 0.427 4.907 4.480 0.001 0.000 0.292 138 M C -0.991 175.099 176.300 -0.349 0.000 1.221 138 M CA -0.938 54.267 55.300 -0.158 0.000 0.873 138 M CB 2.604 35.087 32.600 -0.195 0.000 1.727 138 M HN 0.175 nan 8.290 nan 0.000 0.459 139 R N 2.969 123.022 120.500 -0.745 0.000 2.320 139 R HA 0.549 4.889 4.340 0.001 0.000 0.319 139 R C -2.003 174.051 176.300 -0.410 0.000 0.969 139 R CA -0.380 55.331 56.100 -0.649 0.000 0.857 139 R CB 0.143 29.865 30.300 -0.964 0.000 1.160 139 R HN 0.717 nan 8.270 nan 0.000 0.491 140 L N 7.158 128.183 121.223 -0.331 0.000 2.260 140 L HA 0.410 4.751 4.340 0.001 0.000 0.289 140 L C -1.670 175.100 176.870 -0.166 0.000 1.057 140 L CA -1.833 52.867 54.840 -0.233 0.000 0.811 140 L CB 1.424 43.353 42.059 -0.217 0.000 1.184 140 L HN 0.326 nan 8.230 nan 0.000 0.429 141 P HA -0.065 nan 4.420 nan 0.000 0.267 141 P C 0.726 178.043 177.300 0.027 0.000 1.200 141 P CA -0.412 62.672 63.100 -0.027 0.000 0.772 141 P CB 1.380 33.085 31.700 0.008 0.000 0.855 142 L N 3.895 125.124 121.223 0.011 0.000 2.013 142 L HA -0.225 4.116 4.340 0.001 0.000 0.212 142 L C 2.650 179.567 176.870 0.079 0.000 1.073 142 L CA 2.662 57.522 54.840 0.032 0.000 0.753 142 L CB -1.639 40.435 42.059 0.025 0.000 0.890 142 L HN 0.525 nan 8.230 nan 0.000 0.432 143 A N -2.152 120.724 122.820 0.093 0.000 2.019 143 A HA -0.281 4.039 4.320 0.001 0.000 0.219 143 A C 2.223 179.918 177.584 0.185 0.000 1.164 143 A CA 1.791 53.898 52.037 0.117 0.000 0.644 143 A CB -0.925 18.140 19.000 0.108 0.000 0.805 143 A HN 0.582 nan 8.150 nan 0.000 0.449 144 Y N -0.368 119.971 120.300 0.065 0.000 2.206 144 Y HA -0.013 4.537 4.550 0.001 0.000 0.292 144 Y C 1.882 177.919 175.900 0.228 0.000 1.123 144 Y CA 1.077 59.248 58.100 0.119 0.000 1.142 144 Y CB -0.400 38.084 38.460 0.040 0.000 1.006 144 Y HN 0.181 nan 8.280 nan 0.000 0.518 145 L N 0.862 122.167 121.223 0.135 0.000 2.081 145 L HA -0.244 4.096 4.340 0.001 0.000 0.212 145 L C 2.154 179.123 176.870 0.166 0.000 1.080 145 L CA 1.693 56.595 54.840 0.103 0.000 0.754 145 L CB -0.895 41.203 42.059 0.064 0.000 0.893 145 L HN 0.091 nan 8.230 nan 0.000 0.433 146 K N -0.706 119.761 120.400 0.113 0.000 2.360 146 K HA -0.052 4.269 4.320 0.001 0.000 0.201 146 K C 1.777 178.399 176.600 0.036 0.000 1.046 146 K CA 1.357 57.692 56.287 0.080 0.000 0.945 146 K CB -0.620 31.916 32.500 0.060 0.000 0.750 146 K HN 0.582 nan 8.250 nan 0.000 0.464 147 T N -2.154 112.396 114.554 -0.007 0.000 3.129 147 T HA 0.135 4.485 4.350 0.001 0.000 0.251 147 T C 0.540 175.008 174.700 -0.385 0.000 1.117 147 T CA -0.227 61.761 62.100 -0.188 0.000 1.034 147 T CB -0.202 68.499 68.868 -0.279 0.000 0.968 147 T HN -0.186 nan 8.240 nan 0.000 0.526 148 F N 1.009 120.871 119.950 -0.148 0.000 2.497 148 F HA 0.507 5.035 4.527 0.001 0.000 0.331 148 F C 1.616 177.383 175.800 -0.056 0.000 1.060 148 F CA -1.304 56.626 58.000 -0.116 0.000 0.989 148 F CB 1.831 40.755 39.000 -0.127 0.000 1.245 148 F HN -0.130 nan 8.300 nan 0.000 0.486 149 Q N 1.388 121.263 119.800 0.125 0.000 2.163 149 Q HA 0.268 4.608 4.340 0.001 0.000 0.198 149 Q C 0.762 176.801 176.000 0.065 0.000 0.954 149 Q CA 0.943 56.785 55.803 0.065 0.000 0.851 149 Q CB 0.069 28.829 28.738 0.036 0.000 0.928 149 Q HN 0.972 nan 8.270 nan 0.000 0.459 150 G N 0.848 109.696 108.800 0.079 0.000 2.829 150 G HA2 -0.206 3.755 3.960 0.001 0.000 0.628 150 G HA3 -0.206 3.755 3.960 0.001 0.000 0.628 150 G C -2.601 172.288 174.900 -0.019 0.000 1.412 150 G CA -0.536 44.569 45.100 0.007 0.000 0.864 150 G HN 0.244 nan 8.290 nan 0.000 0.544 151 P HA 0.249 nan 4.420 nan 0.000 0.259 151 P C 1.128 178.413 177.300 -0.025 0.000 1.163 151 P CA 1.109 64.179 63.100 -0.051 0.000 0.760 151 P CB 0.508 32.163 31.700 -0.076 0.000 0.762 152 A N 3.988 126.800 122.820 -0.013 0.000 1.917 152 A HA -0.188 4.132 4.320 0.001 0.000 0.219 152 A C 1.759 179.335 177.584 -0.013 0.000 1.182 152 A CA 2.482 54.515 52.037 -0.006 0.000 0.633 152 A CB -1.206 17.798 19.000 0.006 0.000 0.819 152 A HN 0.510 nan 8.150 nan 0.000 0.448 153 T N -2.363 112.183 114.554 -0.013 0.000 3.156 153 T HA 0.485 4.836 4.350 0.001 0.000 0.236 153 T C 0.976 175.677 174.700 0.001 0.000 0.978 153 T CA 0.938 63.035 62.100 -0.004 0.000 1.240 153 T CB -0.217 68.652 68.868 0.000 0.000 0.951 153 T HN 1.748 nan 8.240 nan 0.000 0.420 154 G N 0.675 109.476 108.800 0.001 0.000 2.705 154 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 154 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 154 G C 0.633 175.547 174.900 0.024 0.000 1.285 154 G CA -0.500 44.598 45.100 -0.004 0.000 0.800 154 G HN 0.218 nan 8.290 nan 0.000 0.611 155 V N 2.365 122.288 119.914 0.015 0.000 2.250 155 V HA -0.266 3.855 4.120 0.001 0.000 0.250 155 V C 2.947 179.068 176.094 0.044 0.000 1.060 155 V CA 2.358 64.676 62.300 0.030 0.000 1.030 155 V CB -0.692 31.135 31.823 0.007 0.000 0.643 155 V HN 0.696 nan 8.190 nan 0.000 0.445 156 I N -0.683 119.913 120.570 0.044 0.000 2.142 156 I HA -0.209 3.962 4.170 0.001 0.000 0.240 156 I C 2.403 178.568 176.117 0.081 0.000 1.078 156 I CA 1.701 63.046 61.300 0.074 0.000 1.343 156 I CB -1.266 36.772 38.000 0.063 0.000 1.046 156 I HN 0.337 nan 8.210 nan 0.000 0.405 157 L N 1.098 122.355 121.223 0.057 0.000 2.083 157 L HA -0.189 4.151 4.340 0.001 0.000 0.209 157 L C 2.508 179.410 176.870 0.052 0.000 1.083 157 L CA 1.812 56.685 54.840 0.054 0.000 0.752 157 L CB -0.857 41.222 42.059 0.034 0.000 0.899 157 L HN 0.311 nan 8.230 nan 0.000 0.433 158 E N -0.540 119.692 120.200 0.053 0.000 2.051 158 E HA -0.254 4.097 4.350 0.001 0.000 0.192 158 E C 2.249 178.861 176.600 0.020 0.000 0.991 158 E CA 1.298 57.739 56.400 0.067 0.000 0.799 158 E CB -0.077 29.695 29.700 0.121 0.000 0.748 158 E HN 0.508 nan 8.360 nan 0.000 0.449 159 R N 0.248 120.731 120.500 -0.029 0.000 2.115 159 R HA -0.096 4.244 4.340 0.001 0.000 0.230 159 R C 2.282 178.385 176.300 -0.328 0.000 1.111 159 R CA 1.302 57.261 56.100 -0.235 0.000 0.976 159 R CB -0.154 30.000 30.300 -0.244 0.000 0.870 159 R HN 0.325 nan 8.270 nan 0.000 0.445 160 E N 0.520 120.716 120.200 -0.007 0.000 2.107 160 E HA -0.109 4.241 4.350 0.001 0.000 0.191 160 E C 2.052 178.687 176.600 0.059 0.000 0.982 160 E CA 0.700 57.186 56.400 0.143 0.000 0.809 160 E CB 0.076 29.889 29.700 0.188 0.000 0.756 160 E HN 0.297 nan 8.360 nan 0.000 0.459 161 R N 0.280 120.795 120.500 0.025 0.000 2.115 161 R HA -0.016 4.324 4.340 0.001 0.000 0.226 161 R C 2.246 178.547 176.300 0.003 0.000 1.100 161 R CA 0.704 56.821 56.100 0.029 0.000 0.980 161 R CB -0.064 30.261 30.300 0.041 0.000 0.875 161 R HN 0.193 nan 8.270 nan 0.000 0.445 162 L N 0.085 121.275 121.223 -0.054 0.000 2.375 162 L HA 0.031 4.372 4.340 0.001 0.000 0.215 162 L C 0.232 177.009 176.870 -0.156 0.000 1.108 162 L CA 0.117 54.899 54.840 -0.096 0.000 0.830 162 L CB -0.135 41.846 42.059 -0.129 0.000 0.959 162 L HN 0.158 nan 8.230 nan 0.000 0.457 163 D N 1.539 121.801 120.400 -0.229 0.000 2.746 163 D HA -0.193 4.448 4.640 0.001 0.000 0.236 163 D C -0.272 175.805 176.300 -0.372 0.000 1.129 163 D CA 0.804 54.699 54.000 -0.174 0.000 0.691 163 D CB -0.741 40.087 40.800 0.046 0.000 1.077 163 D HN 0.298 nan 8.370 nan 0.000 0.432 164 K N 0.900 120.799 120.400 -0.835 0.000 2.579 164 K HA 0.508 4.829 4.320 0.001 0.000 0.250 164 K C -0.627 175.531 176.600 -0.736 0.000 0.952 164 K CA -0.623 55.344 56.287 -0.532 0.000 0.857 164 K CB 1.049 33.372 32.500 -0.295 0.000 1.123 164 K HN -0.033 nan 8.250 nan 0.000 0.433 165 F N -0.583 119.369 119.950 0.003 0.000 2.611 165 F HA 0.482 5.010 4.527 0.001 0.000 0.324 165 F C 1.332 177.134 175.800 0.004 0.000 1.061 165 F CA -0.852 57.152 58.000 0.007 0.000 0.954 165 F CB 1.822 40.827 39.000 0.008 0.000 1.301 165 F HN 0.675 nan 8.300 nan 0.000 0.482 166 G N 1.080 110.003 108.800 0.205 0.000 2.168 166 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 166 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 166 G C -0.089 174.848 174.900 0.061 0.000 0.977 166 G CA 0.509 45.675 45.100 0.111 0.000 0.659 166 G HN 0.962 nan 8.290 nan 0.000 0.533 167 R N -1.333 119.196 120.500 0.048 0.000 2.668 167 R HA 0.655 4.995 4.340 0.001 0.000 0.272 167 R C -3.376 172.937 176.300 0.022 0.000 1.019 167 R CA -2.061 54.053 56.100 0.025 0.000 0.894 167 R CB 1.047 31.357 30.300 0.016 0.000 1.228 167 R HN 0.023 nan 8.270 nan 0.000 0.460 168 P HA 0.034 nan 4.420 nan 0.000 0.268 168 P C -0.617 176.706 177.300 0.039 0.000 1.208 168 P CA -0.138 62.987 63.100 0.042 0.000 0.777 168 P CB 0.501 32.237 31.700 0.061 0.000 0.875 169 L N 1.903 123.154 121.223 0.046 0.000 2.379 169 L HA 0.402 4.742 4.340 0.001 0.000 0.269 169 L C 0.163 177.094 176.870 0.101 0.000 1.084 169 L CA -0.682 54.186 54.840 0.047 0.000 0.802 169 L CB 0.367 42.479 42.059 0.088 0.000 1.175 169 L HN 0.189 nan 8.230 nan 0.000 0.448 170 L N 1.245 122.520 121.223 0.087 0.000 2.322 170 L HA 0.737 5.077 4.340 0.001 0.000 0.281 170 L C 0.324 177.294 176.870 0.166 0.000 1.014 170 L CA -0.101 54.833 54.840 0.156 0.000 0.815 170 L CB 1.773 43.900 42.059 0.112 0.000 1.247 170 L HN 0.695 nan 8.230 nan 0.000 0.421 171 G N 0.686 109.603 108.800 0.196 0.000 2.949 171 G HA2 0.650 4.611 3.960 0.001 0.000 0.285 171 G HA3 0.650 4.611 3.960 0.001 0.000 0.285 171 G C -1.988 172.974 174.900 0.104 0.000 1.395 171 G CA -0.520 44.653 45.100 0.122 0.000 0.901 171 G HN 0.704 nan 8.290 nan 0.000 0.519 172 C N -0.167 119.133 119.300 0.000 0.000 3.094 172 C HA 0.669 5.130 4.460 0.001 0.000 0.414 172 C C -0.371 174.596 174.990 -0.037 0.000 0.993 172 C CA -0.431 58.603 59.018 0.026 0.000 1.217 172 C CB 0.544 28.319 27.740 0.058 0.000 1.603 172 C HN 0.803 nan 8.230 nan 0.000 0.564 173 T N 5.310 119.860 114.554 -0.007 0.000 2.743 173 T HA 0.367 4.718 4.350 0.001 0.000 0.293 173 T C 0.451 175.162 174.700 0.018 0.000 0.945 173 T CA 0.318 62.423 62.100 0.009 0.000 1.030 173 T CB 0.867 69.771 68.868 0.060 0.000 0.912 173 T HN 0.860 nan 8.240 nan 0.000 0.483 174 T N 5.949 120.504 114.554 0.002 0.000 2.933 174 T HA 0.125 4.475 4.350 0.001 0.000 0.306 174 T C 0.298 175.003 174.700 0.009 0.000 1.045 174 T CA -0.096 61.961 62.100 -0.071 0.000 1.143 174 T CB 0.183 68.856 68.868 -0.325 0.000 1.003 174 T HN 0.288 nan 8.240 nan 0.000 0.540 175 K N 3.210 123.608 120.400 -0.003 0.000 2.426 175 K HA 0.460 4.781 4.320 0.001 0.000 0.251 175 K C -2.418 174.194 176.600 0.020 0.000 0.941 175 K CA -2.309 53.995 56.287 0.027 0.000 0.808 175 K CB 1.471 33.990 32.500 0.032 0.000 1.265 175 K HN 0.357 nan 8.250 nan 0.000 0.432 176 P HA 0.143 nan 4.420 nan 0.000 0.270 176 P C 0.243 177.574 177.300 0.051 0.000 1.223 176 P CA -0.188 62.926 63.100 0.023 0.000 0.785 176 P CB 0.972 32.667 31.700 -0.007 0.000 0.923 177 K N 0.049 120.475 120.400 0.044 0.000 2.074 177 K HA -0.063 4.257 4.320 0.001 0.000 0.209 177 K C 0.773 177.427 176.600 0.090 0.000 1.048 177 K CA 1.230 57.562 56.287 0.074 0.000 0.926 177 K CB -0.240 32.289 32.500 0.047 0.000 0.713 177 K HN 0.413 nan 8.250 nan 0.000 0.444 178 L N -2.499 118.713 121.223 -0.018 0.000 2.376 178 L HA 0.416 4.757 4.340 0.001 0.000 0.258 178 L C 0.744 177.342 176.870 -0.454 0.000 1.013 178 L CA -0.406 54.324 54.840 -0.183 0.000 0.822 178 L CB 2.302 44.234 42.059 -0.212 0.000 1.388 178 L HN 0.341 nan 8.230 nan 0.000 0.413 179 G N 0.757 108.907 108.800 -1.084 0.000 2.307 179 G HA2 -0.193 3.768 3.960 0.001 0.000 0.210 179 G HA3 -0.193 3.768 3.960 0.001 0.000 0.210 179 G C -0.032 174.763 174.900 -0.175 0.000 1.005 179 G CA -0.487 44.152 45.100 -0.769 0.000 0.634 179 G HN 0.321 nan 8.290 nan 0.000 0.496 180 L N 2.432 123.687 121.223 0.053 0.000 2.461 180 L HA 0.500 4.841 4.340 0.001 0.000 0.272 180 L C 1.560 178.612 176.870 0.302 0.000 1.197 180 L CA 0.271 55.238 54.840 0.211 0.000 0.836 180 L CB 1.155 43.414 42.059 0.332 0.000 1.105 180 L HN 0.547 nan 8.230 nan 0.000 0.477 181 S N 1.025 116.849 115.700 0.207 0.000 2.681 181 S HA 0.321 4.792 4.470 0.001 0.000 0.270 181 S C 1.075 175.755 174.600 0.133 0.000 1.209 181 S CA -0.256 58.038 58.200 0.156 0.000 0.988 181 S CB 1.446 64.688 63.200 0.070 0.000 1.006 181 S HN 0.739 nan 8.310 nan 0.000 0.558 182 G N 0.826 109.674 108.800 0.081 0.000 2.404 182 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 182 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 182 G C 1.313 176.111 174.900 -0.170 0.000 1.174 182 G CA 1.091 46.260 45.100 0.116 0.000 0.780 182 G HN 0.779 nan 8.290 nan 0.000 0.537 183 K N 0.980 120.979 120.400 -0.668 0.000 1.991 183 K HA -0.105 4.216 4.320 0.001 0.000 0.212 183 K C 2.305 178.682 176.600 -0.372 0.000 1.049 183 K CA 1.695 57.330 56.287 -1.086 0.000 0.932 183 K CB -0.412 31.592 32.500 -0.826 0.000 0.717 183 K HN 0.160 nan 8.250 nan 0.000 0.441 184 N N -0.420 118.182 118.700 -0.164 0.000 2.205 184 N HA -0.197 4.543 4.740 0.001 0.000 0.186 184 N C 1.688 177.219 175.510 0.035 0.000 1.015 184 N CA 1.262 54.289 53.050 -0.038 0.000 0.862 184 N CB -0.406 38.090 38.487 0.015 0.000 0.986 184 N HN 0.288 nan 8.380 nan 0.000 0.429 185 Y N 1.252 121.526 120.300 -0.044 0.000 2.224 185 Y HA -0.096 4.455 4.550 0.001 0.000 0.289 185 Y C 2.427 178.313 175.900 -0.023 0.000 1.146 185 Y CA 1.643 59.745 58.100 0.003 0.000 1.182 185 Y CB -0.587 37.906 38.460 0.055 0.000 0.983 185 Y HN 0.059 nan 8.280 nan 0.000 0.524 186 G N -0.456 108.412 108.800 0.113 0.000 2.422 186 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 186 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 186 G C 1.877 176.810 174.900 0.056 0.000 1.140 186 G CA 0.431 45.579 45.100 0.080 0.000 0.775 186 G HN 0.140 nan 8.290 nan 0.000 0.545 187 R N 0.333 120.848 120.500 0.025 0.000 2.080 187 R HA -0.078 4.263 4.340 0.001 0.000 0.236 187 R C 2.766 179.096 176.300 0.050 0.000 1.137 187 R CA 1.442 57.578 56.100 0.060 0.000 0.943 187 R CB -1.029 29.282 30.300 0.019 0.000 0.846 187 R HN 0.303 nan 8.270 nan 0.000 0.431 188 V N 0.487 120.380 119.914 -0.035 0.000 2.332 188 V HA -0.220 3.901 4.120 0.001 0.000 0.248 188 V C 2.588 178.639 176.094 -0.072 0.000 1.055 188 V CA 1.661 63.914 62.300 -0.080 0.000 1.038 188 V CB -0.512 31.207 31.823 -0.175 0.000 0.651 188 V HN 0.078 nan 8.190 nan 0.000 0.450 189 V N -0.866 118.999 119.914 -0.083 0.000 2.343 189 V HA -0.284 3.837 4.120 0.001 0.000 0.247 189 V C 2.214 178.335 176.094 0.045 0.000 1.051 189 V CA 2.451 64.725 62.300 -0.043 0.000 1.036 189 V CB -0.804 30.944 31.823 -0.125 0.000 0.654 189 V HN 0.648 nan 8.190 nan 0.000 0.451 190 Y N 1.383 121.663 120.300 -0.033 0.000 2.114 190 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 190 Y C 2.623 178.514 175.900 -0.016 0.000 1.143 190 Y CA 1.845 59.938 58.100 -0.012 0.000 1.135 190 Y CB -0.391 38.067 38.460 -0.003 0.000 0.980 190 Y HN 0.240 nan 8.280 nan 0.000 0.499 191 E N 0.564 120.611 120.200 -0.256 0.000 2.038 191 E HA -0.248 4.102 4.350 0.001 0.000 0.195 191 E C 2.458 178.913 176.600 -0.241 0.000 1.000 191 E CA 1.425 57.633 56.400 -0.320 0.000 0.803 191 E CB -1.038 28.583 29.700 -0.132 0.000 0.750 191 E HN 0.553 nan 8.360 nan 0.000 0.448 192 A N 1.160 123.899 122.820 -0.135 0.000 1.908 192 A HA -0.152 4.169 4.320 0.001 0.000 0.218 192 A C 2.444 179.971 177.584 -0.094 0.000 1.181 192 A CA 1.304 53.285 52.037 -0.093 0.000 0.627 192 A CB -0.715 18.259 19.000 -0.044 0.000 0.818 192 A HN 0.179 nan 8.150 nan 0.000 0.445 193 L N -0.975 120.195 121.223 -0.088 0.000 2.072 193 L HA -0.126 4.215 4.340 0.001 0.000 0.205 193 L C 2.620 179.421 176.870 -0.115 0.000 1.079 193 L CA 1.694 56.495 54.840 -0.065 0.000 0.752 193 L CB -0.376 41.682 42.059 -0.001 0.000 0.906 193 L HN 0.432 nan 8.230 nan 0.000 0.436 194 K N 0.445 120.714 120.400 -0.219 0.000 2.148 194 K HA -0.125 4.196 4.320 0.001 0.000 0.204 194 K C 1.967 178.461 176.600 -0.177 0.000 1.050 194 K CA 1.250 57.395 56.287 -0.236 0.000 0.942 194 K CB -0.193 32.024 32.500 -0.471 0.000 0.724 194 K HN 0.329 nan 8.250 nan 0.000 0.446 195 G N -0.604 108.088 108.800 -0.180 0.000 2.471 195 G HA2 -0.062 3.898 3.960 0.001 0.000 0.219 195 G HA3 -0.062 3.898 3.960 0.001 0.000 0.219 195 G C 0.924 175.757 174.900 -0.112 0.000 1.125 195 G CA 0.917 45.931 45.100 -0.144 0.000 0.775 195 G HN 0.549 nan 8.290 nan 0.000 0.548 196 G N -1.194 107.546 108.800 -0.099 0.000 2.672 196 G HA2 -0.132 3.829 3.960 0.001 0.000 0.197 196 G HA3 -0.132 3.829 3.960 0.001 0.000 0.197 196 G C 0.307 175.164 174.900 -0.072 0.000 0.995 196 G CA -0.266 44.785 45.100 -0.081 0.000 0.754 196 G HN 0.315 nan 8.290 nan 0.000 0.505 197 L N 1.484 122.669 121.223 -0.064 0.000 2.439 197 L HA 0.334 4.674 4.340 0.001 0.000 0.269 197 L C 0.901 177.725 176.870 -0.075 0.000 1.179 197 L CA -0.456 54.360 54.840 -0.040 0.000 0.828 197 L CB 0.559 42.615 42.059 -0.004 0.000 1.106 197 L HN 0.004 nan 8.230 nan 0.000 0.467 198 D N 1.108 121.436 120.400 -0.120 0.000 2.249 198 D HA 0.078 4.718 4.640 0.001 0.000 0.205 198 D C -0.131 175.906 176.300 -0.438 0.000 0.962 198 D CA 1.376 55.178 54.000 -0.330 0.000 0.860 198 D CB 0.397 40.918 40.800 -0.466 0.000 0.955 198 D HN 0.142 nan 8.370 nan 0.000 0.505 199 F N -0.337 119.624 119.950 0.018 0.000 2.626 199 F HA 0.418 4.945 4.527 0.001 0.000 0.311 199 F C -0.079 175.645 175.800 -0.127 0.000 1.088 199 F CA -1.129 56.852 58.000 -0.031 0.000 0.949 199 F CB 1.808 40.791 39.000 -0.027 0.000 1.322 199 F HN -0.439 nan 8.300 nan 0.000 0.461 200 V N 1.229 121.187 119.914 0.073 0.000 3.040 200 V HA 0.728 4.848 4.120 0.001 0.000 0.312 200 V C -1.159 174.725 176.094 -0.350 0.000 1.115 200 V CA -1.175 61.134 62.300 0.016 0.000 0.998 200 V CB 2.732 34.711 31.823 0.260 0.000 1.042 200 V HN 0.766 nan 8.190 nan 0.000 0.433 201 K N 0.046 120.220 120.400 -0.376 0.000 2.551 201 K HA 0.580 4.900 4.320 0.001 0.000 0.269 201 K C -1.749 174.790 176.600 -0.102 0.000 0.949 201 K CA -0.957 54.934 56.287 -0.661 0.000 0.849 201 K CB 2.187 34.189 32.500 -0.830 0.000 1.411 201 K HN 0.426 nan 8.250 nan 0.000 0.432 202 D N 1.304 121.701 120.400 -0.006 0.000 2.357 202 D HA 0.062 4.703 4.640 0.001 0.000 0.242 202 D C -0.475 175.947 176.300 0.203 0.000 1.153 202 D CA 0.322 54.520 54.000 0.330 0.000 0.918 202 D CB 0.822 41.772 40.800 0.250 0.000 1.181 202 D HN 0.453 nan 8.370 nan 0.000 0.435 203 D N 0.412 120.949 120.400 0.228 0.000 2.329 203 D HA -0.046 4.594 4.640 0.001 0.000 0.246 203 D C 1.415 177.744 176.300 0.047 0.000 1.111 203 D CA -0.296 53.787 54.000 0.138 0.000 0.941 203 D CB 0.936 41.818 40.800 0.136 0.000 1.169 203 D HN 0.333 nan 8.370 nan 0.000 0.441 204 E N 1.993 122.128 120.200 -0.108 0.000 2.118 204 E HA -0.260 4.091 4.350 0.001 0.000 0.195 204 E C 0.754 177.263 176.600 -0.151 0.000 0.992 204 E CA 1.220 57.435 56.400 -0.308 0.000 0.804 204 E CB -0.530 28.578 29.700 -0.987 0.000 0.741 204 E HN 0.531 nan 8.360 nan 0.000 0.458 205 N N 1.016 119.670 118.700 -0.076 0.000 2.383 205 N HA -0.005 4.736 4.740 0.001 0.000 0.192 205 N C 0.137 175.686 175.510 0.066 0.000 1.141 205 N CA -0.004 53.040 53.050 -0.010 0.000 0.851 205 N CB 0.075 38.567 38.487 0.008 0.000 0.976 205 N HN 0.106 nan 8.380 nan 0.000 0.465 206 I N 1.723 122.344 120.570 0.085 0.000 2.291 206 I HA 0.218 4.389 4.170 0.001 0.000 0.290 206 I C 0.100 176.260 176.117 0.071 0.000 1.050 206 I CA -0.160 61.217 61.300 0.127 0.000 1.245 206 I CB 0.327 38.427 38.000 0.167 0.000 1.405 206 I HN 0.138 nan 8.210 nan 0.000 0.478 207 N N 3.319 122.041 118.700 0.037 0.000 3.153 207 N HA 0.157 4.898 4.740 0.001 0.000 0.177 207 N C -0.298 175.219 175.510 0.012 0.000 1.389 207 N CA -0.368 52.684 53.050 0.005 0.000 1.117 207 N CB 0.550 39.008 38.487 -0.049 0.000 1.201 207 N HN 0.372 nan 8.380 nan 0.000 0.503 208 S N 0.373 116.050 115.700 -0.038 0.000 2.775 208 S HA 0.435 4.905 4.470 0.001 0.000 0.277 208 S C -1.677 172.843 174.600 -0.133 0.000 1.156 208 S CA -0.407 57.786 58.200 -0.012 0.000 1.081 208 S CB 0.814 64.084 63.200 0.117 0.000 1.054 208 S HN 0.252 nan 8.310 nan 0.000 0.482 209 Q N 3.355 122.957 119.800 -0.330 0.000 2.587 209 Q HA 0.510 4.851 4.340 0.001 0.000 0.293 209 Q C -2.065 173.656 176.000 -0.465 0.000 1.083 209 Q CA -1.885 53.648 55.803 -0.449 0.000 0.792 209 Q CB 1.206 29.511 28.738 -0.720 0.000 1.484 209 Q HN 0.241 nan 8.270 nan 0.000 0.446 210 P HA -0.174 nan 4.420 nan 0.000 0.216 210 P C 0.542 177.781 177.300 -0.102 0.000 1.153 210 P CA 1.382 64.406 63.100 -0.125 0.000 0.858 210 P CB 0.052 31.756 31.700 0.007 0.000 0.789 211 F N -2.629 117.336 119.950 0.025 0.000 2.661 211 F HA 0.284 4.811 4.527 0.001 0.000 0.298 211 F C 0.909 176.726 175.800 0.028 0.000 1.137 211 F CA 0.108 58.124 58.000 0.027 0.000 1.454 211 F CB -0.564 38.455 39.000 0.031 0.000 1.103 211 F HN -0.161 nan 8.300 nan 0.000 0.577 212 M N 1.202 120.589 119.600 -0.355 0.000 2.390 212 M HA 0.280 4.760 4.480 0.001 0.000 0.235 212 M C -1.551 174.613 176.300 -0.226 0.000 0.977 212 M CA -0.496 54.703 55.300 -0.168 0.000 0.868 212 M CB 0.981 33.581 32.600 0.001 0.000 2.263 212 M HN -0.171 nan 8.290 nan 0.000 0.456 213 R N 3.704 124.135 120.500 -0.114 0.000 2.500 213 R HA 0.300 4.640 4.340 0.001 0.000 0.275 213 R C 1.106 177.392 176.300 -0.023 0.000 1.051 213 R CA -0.199 55.855 56.100 -0.077 0.000 1.088 213 R CB 0.539 30.769 30.300 -0.117 0.000 1.063 213 R HN 0.942 nan 8.270 nan 0.000 0.511 214 W N 3.890 125.117 121.300 -0.122 0.000 2.338 214 W HA -0.198 4.463 4.660 0.002 0.000 0.304 214 W C 0.964 177.424 176.519 -0.099 0.000 1.212 214 W CA 0.812 58.095 57.345 -0.103 0.000 1.264 214 W CB -0.639 28.692 29.460 -0.214 0.000 1.142 214 W HN 0.481 nan 8.180 nan 0.000 0.512 215 R N 1.082 121.019 120.500 -0.940 0.000 2.105 215 R HA -0.165 4.175 4.340 0.001 0.000 0.239 215 R C 2.134 178.358 176.300 -0.125 0.000 1.135 215 R CA 2.337 57.992 56.100 -0.743 0.000 0.967 215 R CB -0.360 29.295 30.300 -1.075 0.000 0.861 215 R HN 0.247 nan 8.270 nan 0.000 0.442 216 E N 0.180 120.336 120.200 -0.073 0.000 2.077 216 E HA -0.167 4.184 4.350 0.001 0.000 0.193 216 E C 1.964 178.730 176.600 0.277 0.000 0.989 216 E CA 0.953 57.412 56.400 0.099 0.000 0.800 216 E CB -0.135 29.694 29.700 0.216 0.000 0.746 216 E HN 0.202 nan 8.360 nan 0.000 0.452 217 R N -0.323 120.342 120.500 0.276 0.000 2.083 217 R HA -0.192 4.148 4.340 0.001 0.000 0.237 217 R C 1.909 178.448 176.300 0.399 0.000 1.137 217 R CA 1.408 57.702 56.100 0.322 0.000 0.951 217 R CB -0.261 30.161 30.300 0.203 0.000 0.851 217 R HN 0.199 nan 8.270 nan 0.000 0.434 218 Y N 0.321 120.732 120.300 0.185 0.000 2.128 218 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 218 Y C 2.112 178.023 175.900 0.018 0.000 1.154 218 Y CA 0.928 59.113 58.100 0.142 0.000 1.149 218 Y CB -0.537 38.042 38.460 0.198 0.000 0.976 218 Y HN 0.090 nan 8.280 nan 0.000 0.505 219 L N -1.478 119.844 121.223 0.165 0.000 2.017 219 L HA -0.199 4.142 4.340 0.001 0.000 0.208 219 L C 2.258 179.082 176.870 -0.076 0.000 1.073 219 L CA 1.662 56.476 54.840 -0.042 0.000 0.745 219 L CB -1.569 40.397 42.059 -0.154 0.000 0.894 219 L HN 0.155 nan 8.230 nan 0.000 0.432 220 F N -0.783 119.211 119.950 0.073 0.000 2.206 220 F HA -0.167 4.360 4.527 0.001 0.000 0.298 220 F C 2.466 178.289 175.800 0.039 0.000 1.090 220 F CA 1.339 59.370 58.000 0.052 0.000 1.323 220 F CB -0.605 38.436 39.000 0.069 0.000 1.028 220 F HN 0.014 nan 8.300 nan 0.000 0.492 221 T N 0.139 114.834 114.554 0.234 0.000 2.746 221 T HA -0.183 4.167 4.350 0.001 0.000 0.267 221 T C 2.066 176.808 174.700 0.069 0.000 1.039 221 T CA 1.154 63.310 62.100 0.092 0.000 1.142 221 T CB -0.149 68.722 68.868 0.005 0.000 0.866 221 T HN 0.033 nan 8.240 nan 0.000 0.444 222 M N 0.994 120.629 119.600 0.058 0.000 2.213 222 M HA -0.038 4.443 4.480 0.001 0.000 0.263 222 M C 2.289 178.611 176.300 0.038 0.000 1.062 222 M CA 1.330 56.651 55.300 0.035 0.000 1.105 222 M CB -1.053 31.540 32.600 -0.013 0.000 1.385 222 M HN 0.269 nan 8.290 nan 0.000 0.417 223 E N 0.654 120.878 120.200 0.039 0.000 2.072 223 E HA -0.072 4.279 4.350 0.001 0.000 0.191 223 E C 1.896 178.516 176.600 0.033 0.000 0.985 223 E CA 1.793 58.209 56.400 0.027 0.000 0.801 223 E CB -0.213 29.507 29.700 0.033 0.000 0.750 223 E HN 0.350 nan 8.360 nan 0.000 0.452 224 A N 0.229 123.090 122.820 0.069 0.000 1.930 224 A HA -0.091 4.230 4.320 0.001 0.000 0.217 224 A C 2.473 180.150 177.584 0.155 0.000 1.175 224 A CA 1.536 53.636 52.037 0.104 0.000 0.627 224 A CB -0.667 18.413 19.000 0.133 0.000 0.815 224 A HN 0.209 nan 8.150 nan 0.000 0.443 225 V N 0.997 120.980 119.914 0.116 0.000 2.307 225 V HA -0.238 3.883 4.120 0.001 0.000 0.245 225 V C 2.229 178.385 176.094 0.104 0.000 1.045 225 V CA 2.011 64.384 62.300 0.122 0.000 1.024 225 V CB -0.869 31.027 31.823 0.122 0.000 0.651 225 V HN 0.581 nan 8.190 nan 0.000 0.449 226 N N 0.040 118.785 118.700 0.075 0.000 2.244 226 N HA -0.141 4.600 4.740 0.001 0.000 0.183 226 N C 1.861 177.410 175.510 0.064 0.000 1.016 226 N CA 1.109 54.194 53.050 0.058 0.000 0.866 226 N CB -0.109 38.399 38.487 0.034 0.000 0.980 226 N HN 0.525 nan 8.380 nan 0.000 0.430 227 K N 1.112 121.553 120.400 0.068 0.000 2.025 227 K HA 0.012 4.333 4.320 0.001 0.000 0.207 227 K C 2.169 178.893 176.600 0.205 0.000 1.049 227 K CA 0.989 57.321 56.287 0.076 0.000 0.933 227 K CB -0.117 32.336 32.500 -0.078 0.000 0.714 227 K HN 0.072 nan 8.250 nan 0.000 0.438 228 A N 1.020 124.008 122.820 0.280 0.000 1.940 228 A HA -0.210 4.110 4.320 0.001 0.000 0.219 228 A C 2.227 179.874 177.584 0.104 0.000 1.176 228 A CA 2.159 54.323 52.037 0.211 0.000 0.631 228 A CB -0.668 18.418 19.000 0.144 0.000 0.814 228 A HN 0.299 nan 8.150 nan 0.000 0.446 229 S N -0.434 115.319 115.700 0.088 0.000 2.356 229 S HA -0.029 4.441 4.470 0.001 0.000 0.223 229 S C 2.167 176.796 174.600 0.049 0.000 1.032 229 S CA 1.544 59.776 58.200 0.053 0.000 1.005 229 S CB -0.477 62.753 63.200 0.049 0.000 0.867 229 S HN 0.853 nan 8.310 nan 0.000 0.449 230 A N 0.702 123.557 122.820 0.059 0.000 2.015 230 A HA 0.307 4.628 4.320 0.001 0.000 0.219 230 A C 2.221 179.837 177.584 0.054 0.000 1.163 230 A CA 1.595 53.661 52.037 0.049 0.000 0.646 230 A CB -0.890 18.137 19.000 0.044 0.000 0.806 230 A HN 0.735 nan 8.150 nan 0.000 0.448 231 A N -0.914 121.953 122.820 0.078 0.000 2.178 231 A HA 0.174 4.495 4.320 0.001 0.000 0.211 231 A C 2.015 179.619 177.584 0.032 0.000 1.157 231 A CA 1.831 53.911 52.037 0.072 0.000 0.780 231 A CB -0.413 18.663 19.000 0.126 0.000 0.828 231 A HN 0.686 nan 8.150 nan 0.000 0.476 232 T N -6.541 108.027 114.554 0.023 0.000 2.964 232 T HA 0.423 4.774 4.350 0.001 0.000 0.250 232 T C 1.380 176.081 174.700 0.002 0.000 0.982 232 T CA 1.101 63.202 62.100 0.002 0.000 0.959 232 T CB 0.236 69.095 68.868 -0.015 0.000 1.141 232 T HN 1.584 nan 8.240 nan 0.000 0.494 233 G N 1.496 110.302 108.800 0.010 0.000 2.132 233 G HA2 -0.184 3.776 3.960 0.001 0.000 0.234 233 G HA3 -0.184 3.776 3.960 0.001 0.000 0.234 233 G C -0.327 174.575 174.900 0.003 0.000 0.989 233 G CA 0.186 45.292 45.100 0.009 0.000 0.676 233 G HN 0.698 nan 8.290 nan 0.000 0.522 234 E N -0.955 119.242 120.200 -0.004 0.000 2.281 234 E HA 0.597 4.948 4.350 0.001 0.000 0.262 234 E C -0.234 176.356 176.600 -0.016 0.000 0.933 234 E CA -1.125 55.263 56.400 -0.020 0.000 0.809 234 E CB 2.490 32.163 29.700 -0.044 0.000 1.242 234 E HN 0.051 nan 8.360 nan 0.000 0.418 235 V N 3.090 122.986 119.914 -0.030 0.000 2.427 235 V HA 0.120 4.241 4.120 0.001 0.000 0.268 235 V C 0.143 176.211 176.094 -0.043 0.000 1.046 235 V CA -0.048 62.242 62.300 -0.016 0.000 0.970 235 V CB 0.285 32.099 31.823 -0.014 0.000 1.001 235 V HN 0.474 nan 8.190 nan 0.000 0.476 236 K N 3.016 123.418 120.400 0.003 0.000 2.258 236 K HA 0.888 5.208 4.320 0.001 0.000 0.236 236 K C 0.099 176.774 176.600 0.126 0.000 1.008 236 K CA -0.511 55.783 56.287 0.011 0.000 0.869 236 K CB 2.276 34.801 32.500 0.040 0.000 1.171 236 K HN 0.826 nan 8.250 nan 0.000 0.447 237 G N -0.036 108.908 108.800 0.240 0.000 2.667 237 G HA2 0.378 4.339 3.960 0.001 0.000 0.294 237 G HA3 0.378 4.339 3.960 0.001 0.000 0.294 237 G C -2.170 173.043 174.900 0.520 0.000 1.467 237 G CA -0.481 44.882 45.100 0.438 0.000 0.852 237 G HN 0.598 nan 8.290 nan 0.000 0.521 238 H N 0.099 119.333 119.070 0.273 0.000 2.667 238 H HA 0.598 5.155 4.556 0.001 0.000 0.353 238 H C -1.079 174.367 175.328 0.196 0.000 1.072 238 H CA -0.828 55.323 56.048 0.172 0.000 1.214 238 H CB 1.003 30.837 29.762 0.120 0.000 1.600 238 H HN 0.375 nan 8.280 nan 0.000 0.527 239 Y N 5.536 125.505 120.300 -0.553 0.000 2.637 239 Y HA 0.098 4.649 4.550 0.001 0.000 0.350 239 Y C 0.182 175.863 175.900 -0.364 0.000 1.069 239 Y CA -0.506 57.339 58.100 -0.425 0.000 1.397 239 Y CB -0.590 37.617 38.460 -0.423 0.000 1.163 239 Y HN 0.449 nan 8.280 nan 0.000 0.527 240 L N 4.234 125.419 121.223 -0.062 0.000 2.315 240 L HA 0.200 4.541 4.340 0.001 0.000 0.283 240 L C 0.734 177.579 176.870 -0.041 0.000 1.089 240 L CA -0.056 54.693 54.840 -0.152 0.000 0.833 240 L CB 0.376 42.089 42.059 -0.577 0.000 1.170 240 L HN 0.598 nan 8.230 nan 0.000 0.442 241 N N 2.195 120.937 118.700 0.071 0.000 2.420 241 N HA 0.119 4.860 4.740 0.001 0.000 0.262 241 N C 0.749 176.321 175.510 0.103 0.000 1.144 241 N CA -0.411 52.688 53.050 0.083 0.000 0.952 241 N CB 1.100 39.639 38.487 0.087 0.000 1.081 241 N HN 0.525 nan 8.380 nan 0.000 0.480 242 V N 0.532 120.448 119.914 0.003 0.000 3.542 242 V HA 0.174 4.295 4.120 0.001 0.000 0.296 242 V C 0.626 176.608 176.094 -0.186 0.000 1.364 242 V CA -0.263 61.978 62.300 -0.098 0.000 1.118 242 V CB -0.205 31.525 31.823 -0.154 0.000 0.972 242 V HN 0.425 nan 8.190 nan 0.000 0.430 243 T N 3.141 117.618 114.554 -0.129 0.000 2.908 243 T HA 0.558 4.909 4.350 0.001 0.000 0.301 243 T C 0.184 174.779 174.700 -0.174 0.000 1.019 243 T CA 1.169 63.186 62.100 -0.138 0.000 1.152 243 T CB 0.588 69.399 68.868 -0.095 0.000 0.966 243 T HN 1.123 nan 8.240 nan 0.000 0.540 244 A N 2.032 124.742 122.820 -0.184 0.000 2.581 244 A HA 0.813 5.133 4.320 0.001 0.000 0.290 244 A C 1.034 178.527 177.584 -0.151 0.000 1.119 244 A CA -0.218 51.706 52.037 -0.188 0.000 0.670 244 A CB 0.210 19.053 19.000 -0.262 0.000 1.280 244 A HN 0.766 nan 8.150 nan 0.000 0.425 245 A N -0.173 122.569 122.820 -0.129 0.000 1.877 245 A HA 0.299 4.620 4.320 0.001 0.000 0.216 245 A C 1.405 178.927 177.584 -0.104 0.000 1.186 245 A CA 2.596 54.572 52.037 -0.102 0.000 0.620 245 A CB -0.925 18.026 19.000 -0.081 0.000 0.822 245 A HN 2.068 nan 8.150 nan 0.000 0.443 246 T N -5.437 109.049 114.554 -0.113 0.000 2.942 246 T HA 0.511 4.862 4.350 0.001 0.000 0.289 246 T C 0.665 175.280 174.700 -0.142 0.000 1.044 246 T CA -0.060 61.977 62.100 -0.104 0.000 1.023 246 T CB 1.335 70.159 68.868 -0.073 0.000 1.123 246 T HN 0.044 nan 8.240 nan 0.000 0.512 247 M N 0.690 120.208 119.600 -0.137 0.000 2.117 247 M HA 0.028 4.509 4.480 0.001 0.000 0.262 247 M C 1.886 178.084 176.300 -0.169 0.000 1.065 247 M CA 1.789 56.957 55.300 -0.219 0.000 1.114 247 M CB -1.017 31.480 32.600 -0.172 0.000 1.361 247 M HN 0.816 nan 8.290 nan 0.000 0.408 248 E N -0.109 120.078 120.200 -0.022 0.000 2.058 248 E HA -0.233 4.118 4.350 0.001 0.000 0.194 248 E C 1.998 178.591 176.600 -0.012 0.000 0.997 248 E CA 1.619 58.057 56.400 0.065 0.000 0.801 248 E CB -0.386 29.336 29.700 0.037 0.000 0.746 248 E HN 0.494 nan 8.360 nan 0.000 0.450 249 E N 0.151 120.295 120.200 -0.094 0.000 2.077 249 E HA -0.123 4.227 4.350 0.001 0.000 0.193 249 E C 1.896 178.336 176.600 -0.267 0.000 0.989 249 E CA 1.273 57.572 56.400 -0.169 0.000 0.800 249 E CB -0.138 29.454 29.700 -0.181 0.000 0.746 249 E HN 0.274 nan 8.360 nan 0.000 0.452 250 M N -0.951 118.483 119.600 -0.276 0.000 2.117 250 M HA -0.177 4.304 4.480 0.001 0.000 0.262 250 M C 1.879 177.981 176.300 -0.331 0.000 1.065 250 M CA 1.322 56.412 55.300 -0.349 0.000 1.114 250 M CB -0.417 31.955 32.600 -0.380 0.000 1.361 250 M HN 0.163 nan 8.290 nan 0.000 0.408 251 Y N 0.387 120.519 120.300 -0.281 0.000 2.165 251 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 251 Y C 2.696 178.464 175.900 -0.220 0.000 1.155 251 Y CA 1.341 59.262 58.100 -0.298 0.000 1.164 251 Y CB -1.214 37.154 38.460 -0.154 0.000 0.978 251 Y HN 0.238 nan 8.280 nan 0.000 0.513 252 A N 0.163 122.988 122.820 0.007 0.000 1.908 252 A HA -0.251 4.070 4.320 0.001 0.000 0.218 252 A C 2.347 179.929 177.584 -0.004 0.000 1.181 252 A CA 2.092 54.140 52.037 0.018 0.000 0.627 252 A CB -0.585 18.414 19.000 -0.002 0.000 0.818 252 A HN 0.448 nan 8.150 nan 0.000 0.445 253 R N -0.808 119.486 120.500 -0.343 0.000 2.073 253 R HA 0.038 4.379 4.340 0.001 0.000 0.229 253 R C 2.527 178.872 176.300 0.076 0.000 1.120 253 R CA 1.068 56.904 56.100 -0.440 0.000 0.967 253 R CB -0.444 29.331 30.300 -0.874 0.000 0.862 253 R HN 0.499 nan 8.270 nan 0.000 0.436 254 A N 1.409 124.134 122.820 -0.158 0.000 1.902 254 A HA -0.196 4.125 4.320 0.001 0.000 0.217 254 A C 1.727 179.298 177.584 -0.022 0.000 1.181 254 A CA 1.668 53.503 52.037 -0.337 0.000 0.623 254 A CB -0.661 17.671 19.000 -1.114 0.000 0.818 254 A HN 0.385 nan 8.150 nan 0.000 0.443 255 N N -1.702 117.072 118.700 0.124 0.000 2.188 255 N HA -0.104 4.637 4.740 0.001 0.000 0.184 255 N C 1.467 177.246 175.510 0.448 0.000 1.018 255 N CA 1.216 54.500 53.050 0.390 0.000 0.858 255 N CB -0.205 38.466 38.487 0.307 0.000 0.989 255 N HN 0.471 nan 8.380 nan 0.000 0.426 256 F N 1.870 121.997 119.950 0.295 0.000 2.186 256 F HA 0.064 4.592 4.527 0.001 0.000 0.299 256 F C 2.187 178.221 175.800 0.391 0.000 1.090 256 F CA 0.718 58.919 58.000 0.336 0.000 1.307 256 F CB -0.638 38.617 39.000 0.424 0.000 1.019 256 F HN -0.040 nan 8.300 nan 0.000 0.489 257 A N 0.307 123.410 122.820 0.471 0.000 1.902 257 A HA -0.228 4.092 4.320 0.001 0.000 0.217 257 A C 2.409 180.110 177.584 0.195 0.000 1.181 257 A CA 1.800 53.991 52.037 0.256 0.000 0.623 257 A CB -0.822 18.315 19.000 0.229 0.000 0.818 257 A HN 0.371 nan 8.150 nan 0.000 0.443 258 K N -0.112 120.480 120.400 0.319 0.000 2.097 258 K HA -0.167 4.154 4.320 0.001 0.000 0.206 258 K C 1.837 178.538 176.600 0.169 0.000 1.049 258 K CA 1.658 58.116 56.287 0.285 0.000 0.933 258 K CB -0.213 32.535 32.500 0.413 0.000 0.717 258 K HN 0.638 nan 8.250 nan 0.000 0.442 259 E N 0.445 120.751 120.200 0.177 0.000 2.077 259 E HA -0.136 4.215 4.350 0.001 0.000 0.193 259 E C 1.844 178.461 176.600 0.028 0.000 0.989 259 E CA 1.008 57.481 56.400 0.121 0.000 0.800 259 E CB 0.002 29.823 29.700 0.202 0.000 0.746 259 E HN 0.317 nan 8.360 nan 0.000 0.452 260 L N -0.574 120.613 121.223 -0.061 0.000 2.599 260 L HA 0.113 4.453 4.340 0.001 0.000 0.230 260 L C 1.382 178.238 176.870 -0.024 0.000 1.141 260 L CA 0.415 55.196 54.840 -0.099 0.000 0.877 260 L CB -0.031 41.888 42.059 -0.234 0.000 1.009 260 L HN 0.295 nan 8.230 nan 0.000 0.447 261 G N -0.201 108.610 108.800 0.019 0.000 2.159 261 G HA2 -0.298 3.662 3.960 0.001 0.000 0.256 261 G HA3 -0.298 3.662 3.960 0.001 0.000 0.256 261 G C 0.424 175.356 174.900 0.052 0.000 0.977 261 G CA 0.402 45.525 45.100 0.037 0.000 0.652 261 G HN 0.340 nan 8.290 nan 0.000 0.531 262 S N -1.045 114.689 115.700 0.056 0.000 2.558 262 S HA 0.280 4.751 4.470 0.001 0.000 0.288 262 S C 1.567 176.224 174.600 0.095 0.000 1.318 262 S CA 0.529 58.774 58.200 0.076 0.000 1.056 262 S CB 1.450 64.684 63.200 0.057 0.000 0.853 262 S HN 1.249 nan 8.310 nan 0.000 0.505 263 V N 5.836 125.820 119.914 0.117 0.000 3.406 263 V HA 0.459 4.580 4.120 0.001 0.000 0.263 263 V C 0.461 176.613 176.094 0.097 0.000 1.172 263 V CA 0.827 63.198 62.300 0.119 0.000 1.140 263 V CB -0.627 31.294 31.823 0.163 0.000 0.784 263 V HN 0.750 nan 8.190 nan 0.000 0.467 264 I N -0.030 120.585 120.570 0.074 0.000 3.093 264 I HA 0.477 4.648 4.170 0.001 0.000 0.308 264 I C -1.650 174.437 176.117 -0.051 0.000 1.303 264 I CA -1.048 60.227 61.300 -0.042 0.000 0.975 264 I CB 2.382 40.263 38.000 -0.197 0.000 1.286 264 I HN 0.152 nan 8.210 nan 0.000 0.459 265 I N 2.825 123.321 120.570 -0.125 0.000 3.102 265 I HA 0.594 4.764 4.170 0.001 0.000 0.310 265 I C -1.371 174.652 176.117 -0.156 0.000 1.246 265 I CA -0.926 60.319 61.300 -0.092 0.000 0.979 265 I CB 2.274 40.262 38.000 -0.021 0.000 1.267 265 I HN 0.711 nan 8.210 nan 0.000 0.451 266 M N 3.839 123.397 119.600 -0.069 0.000 2.690 266 M HA 0.847 5.328 4.480 0.001 0.000 0.302 266 M C -1.310 174.993 176.300 0.005 0.000 1.234 266 M CA -0.767 54.532 55.300 -0.000 0.000 0.853 266 M CB 2.829 35.530 32.600 0.168 0.000 1.748 266 M HN 0.773 nan 8.290 nan 0.000 0.469 267 I N -1.985 118.595 120.570 0.017 0.000 3.095 267 I HA 0.695 4.866 4.170 0.001 0.000 0.310 267 I C -1.709 174.412 176.117 0.006 0.000 1.196 267 I CA -0.876 60.412 61.300 -0.020 0.000 0.985 267 I CB 2.434 40.401 38.000 -0.055 0.000 1.250 267 I HN 0.575 nan 8.210 nan 0.000 0.446 271 V N 2.324 122.237 119.914 -0.002 0.000 2.982 271 V HA -0.185 3.936 4.120 0.001 0.000 0.265 271 V C 2.336 178.391 176.094 -0.064 0.000 1.122 271 V CA 2.123 64.403 62.300 -0.034 0.000 1.143 271 V CB -0.553 31.247 31.823 -0.037 0.000 0.726 271 V HN 0.550 nan 8.190 nan 0.000 0.507 272 I N -1.622 118.909 120.570 -0.065 0.000 2.761 272 I HA 0.401 4.572 4.170 0.001 0.000 0.261 272 I C 1.007 177.064 176.117 -0.100 0.000 1.198 272 I CA 0.876 62.125 61.300 -0.084 0.000 1.482 272 I CB -0.563 37.384 38.000 -0.089 0.000 1.100 272 I HN 0.298 nan 8.210 nan 0.000 0.445 273 G N 0.089 108.820 108.800 -0.115 0.000 2.650 273 G HA2 -0.210 3.750 3.960 0.001 0.000 0.686 273 G HA3 -0.210 3.750 3.960 0.001 0.000 0.686 273 G C -0.364 174.496 174.900 -0.065 0.000 1.205 273 G CA -0.174 44.809 45.100 -0.195 0.000 0.781 273 G HN 0.119 nan 8.290 nan 0.000 0.648 274 Y N 0.602 120.882 120.300 -0.034 0.000 2.165 274 Y HA -0.093 4.457 4.550 0.001 0.000 0.286 274 Y C 3.318 179.195 175.900 -0.038 0.000 1.155 274 Y CA 2.326 60.404 58.100 -0.037 0.000 1.164 274 Y CB -1.186 37.232 38.460 -0.071 0.000 0.978 274 Y HN 0.635 nan 8.280 nan 0.000 0.513 275 T N 0.034 114.649 114.554 0.101 0.000 2.777 275 T HA -0.153 4.197 4.350 0.001 0.000 0.266 275 T C 2.263 176.962 174.700 -0.000 0.000 1.040 275 T CA 1.413 63.536 62.100 0.039 0.000 1.141 275 T CB -0.648 68.224 68.868 0.006 0.000 0.868 275 T HN 0.415 nan 8.240 nan 0.000 0.444 276 A N 1.076 123.875 122.820 -0.034 0.000 1.933 276 A HA 0.005 4.326 4.320 0.001 0.000 0.218 276 A C 2.292 179.838 177.584 -0.064 0.000 1.175 276 A CA 1.074 53.059 52.037 -0.087 0.000 0.628 276 A CB -0.767 18.165 19.000 -0.114 0.000 0.814 276 A HN 0.509 nan 8.150 nan 0.000 0.444 277 I N -0.691 119.877 120.570 -0.004 0.000 2.142 277 I HA -0.320 3.850 4.170 0.001 0.000 0.240 277 I C 2.806 178.941 176.117 0.030 0.000 1.078 277 I CA 1.637 62.950 61.300 0.021 0.000 1.343 277 I CB -0.465 37.587 38.000 0.086 0.000 1.046 277 I HN 0.431 nan 8.210 nan 0.000 0.405 278 Q N -0.068 119.761 119.800 0.049 0.000 2.170 278 Q HA -0.171 4.170 4.340 0.001 0.000 0.203 278 Q C 2.187 178.216 176.000 0.049 0.000 0.976 278 Q CA 1.924 57.758 55.803 0.052 0.000 0.858 278 Q CB -0.130 28.640 28.738 0.053 0.000 0.907 278 Q HN 0.542 nan 8.270 nan 0.000 0.433 279 T N 0.604 115.173 114.554 0.024 0.000 2.737 279 T HA -0.104 4.247 4.350 0.001 0.000 0.265 279 T C 1.755 176.502 174.700 0.078 0.000 1.038 279 T CA 0.893 63.014 62.100 0.036 0.000 1.144 279 T CB -0.014 68.820 68.868 -0.057 0.000 0.866 279 T HN 0.158 nan 8.240 nan 0.000 0.434 280 M N 1.222 120.826 119.600 0.007 0.000 2.175 280 M HA 0.122 4.603 4.480 0.001 0.000 0.264 280 M C 2.770 179.174 176.300 0.174 0.000 1.063 280 M CA 1.021 56.354 55.300 0.054 0.000 1.119 280 M CB -1.530 31.037 32.600 -0.056 0.000 1.377 280 M HN 0.309 nan 8.290 nan 0.000 0.415 281 A N -0.069 122.815 122.820 0.107 0.000 1.902 281 A HA -0.204 4.117 4.320 0.001 0.000 0.217 281 A C 2.350 180.006 177.584 0.119 0.000 1.181 281 A CA 1.919 54.014 52.037 0.097 0.000 0.623 281 A CB -0.630 18.406 19.000 0.059 0.000 0.818 281 A HN 0.490 nan 8.150 nan 0.000 0.443 282 K N -1.821 118.658 120.400 0.132 0.000 2.097 282 K HA -0.194 4.127 4.320 0.001 0.000 0.205 282 K C 1.853 178.544 176.600 0.151 0.000 1.050 282 K CA 1.406 57.761 56.287 0.113 0.000 0.938 282 K CB -0.289 32.274 32.500 0.105 0.000 0.718 282 K HN 0.660 nan 8.250 nan 0.000 0.442 283 W N 1.247 122.592 121.300 0.075 0.000 2.358 283 W HA -0.211 4.449 4.660 0.001 0.000 0.303 283 W C 1.911 178.464 176.519 0.057 0.000 1.208 283 W CA 2.356 59.763 57.345 0.104 0.000 1.274 283 W CB -0.316 29.262 29.460 0.197 0.000 1.138 283 W HN 0.149 nan 8.180 nan 0.000 0.515 284 A N 0.531 123.543 122.820 0.319 0.000 1.933 284 A HA -0.207 4.113 4.320 0.001 0.000 0.218 284 A C 1.913 179.446 177.584 -0.086 0.000 1.175 284 A CA 2.078 54.187 52.037 0.119 0.000 0.628 284 A CB -0.860 18.259 19.000 0.197 0.000 0.814 284 A HN 0.346 nan 8.150 nan 0.000 0.444 285 R N 0.591 121.064 120.500 -0.045 0.000 2.066 285 R HA -0.112 4.229 4.340 0.001 0.000 0.232 285 R C 1.094 177.317 176.300 -0.129 0.000 1.131 285 R CA 2.108 58.169 56.100 -0.065 0.000 0.955 285 R CB -0.754 29.529 30.300 -0.028 0.000 0.851 285 R HN 0.406 nan 8.270 nan 0.000 0.432 286 D N -0.088 120.207 120.400 -0.175 0.000 2.310 286 D HA -0.061 4.580 4.640 0.001 0.000 0.212 286 D C 0.251 176.352 176.300 -0.332 0.000 0.965 286 D CA 0.859 54.728 54.000 -0.218 0.000 0.879 286 D CB -0.028 40.646 40.800 -0.209 0.000 0.921 286 D HN 0.323 nan 8.370 nan 0.000 0.510 287 N N 0.925 119.334 118.700 -0.485 0.000 2.291 287 N HA -0.020 4.721 4.740 0.001 0.000 0.244 287 N C -0.774 174.537 175.510 -0.332 0.000 1.216 287 N CA -0.038 52.679 53.050 -0.555 0.000 0.879 287 N CB 1.009 38.770 38.487 -1.209 0.000 1.167 287 N HN 0.001 nan 8.380 nan 0.000 0.515 288 D N 0.835 121.113 120.400 -0.204 0.000 2.701 288 D HA -0.222 4.419 4.640 0.001 0.000 0.235 288 D C -0.061 176.199 176.300 -0.067 0.000 1.155 288 D CA 0.830 54.768 54.000 -0.104 0.000 0.649 288 D CB -0.970 39.786 40.800 -0.073 0.000 1.050 288 D HN 0.308 nan 8.370 nan 0.000 0.425 289 M N 0.175 119.735 119.600 -0.067 0.000 2.528 289 M HA 0.491 4.971 4.480 0.001 0.000 0.321 289 M C -0.826 175.486 176.300 0.019 0.000 1.153 289 M CA -0.706 54.610 55.300 0.027 0.000 0.951 289 M CB 1.753 34.454 32.600 0.169 0.000 1.705 289 M HN 0.046 nan 8.290 nan 0.000 0.451 290 I N 4.068 124.629 120.570 -0.015 0.000 2.428 290 I HA 0.267 4.438 4.170 0.001 0.000 0.289 290 I C -0.924 175.086 176.117 -0.178 0.000 1.019 290 I CA -0.722 60.510 61.300 -0.114 0.000 1.351 290 I CB 1.057 38.952 38.000 -0.175 0.000 1.412 290 I HN 0.503 nan 8.210 nan 0.000 0.513 291 L N 7.412 128.517 121.223 -0.198 0.000 2.301 291 L HA 0.325 4.666 4.340 0.001 0.000 0.278 291 L C -0.420 176.271 176.870 -0.299 0.000 1.022 291 L CA -0.308 54.424 54.840 -0.181 0.000 0.854 291 L CB 0.333 42.358 42.059 -0.055 0.000 1.226 291 L HN 0.482 nan 8.230 nan 0.000 0.429 292 H N 4.064 122.823 119.070 -0.520 0.000 2.620 292 H HA 0.496 5.053 4.556 0.001 0.000 0.313 292 H C -1.062 174.158 175.328 -0.181 0.000 1.075 292 H CA -0.319 55.427 56.048 -0.502 0.000 1.397 292 H CB 1.083 30.300 29.762 -0.908 0.000 1.446 292 H HN 0.614 nan 8.280 nan 0.000 0.493 293 L N 6.456 127.356 121.223 -0.539 0.000 2.296 293 L HA 0.246 4.586 4.340 0.001 0.000 0.286 293 L C -1.165 175.487 176.870 -0.362 0.000 1.023 293 L CA -0.569 54.088 54.840 -0.304 0.000 0.812 293 L CB 0.881 42.855 42.059 -0.143 0.000 1.223 293 L HN 0.777 nan 8.230 nan 0.000 0.421 294 H N 5.370 124.285 119.070 -0.258 0.000 2.594 294 H HA 0.257 4.813 4.556 0.001 0.000 0.304 294 H C 0.600 175.775 175.328 -0.255 0.000 1.068 294 H CA -0.399 55.447 56.048 -0.336 0.000 1.308 294 H CB 1.007 30.663 29.762 -0.177 0.000 1.409 294 H HN 0.855 nan 8.280 nan 0.000 0.460 295 R N 3.475 123.738 120.500 -0.396 0.000 2.421 295 R HA 0.017 4.357 4.340 0.001 0.000 0.208 295 R C 0.376 176.663 176.300 -0.021 0.000 1.103 295 R CA 0.459 56.469 56.100 -0.150 0.000 1.065 295 R CB -0.679 29.469 30.300 -0.254 0.000 0.839 295 R HN 0.487 nan 8.270 nan 0.000 0.480 296 A N 1.456 124.423 122.820 0.246 0.000 2.591 296 A HA 0.128 4.449 4.320 0.001 0.000 0.265 296 A C 1.551 179.154 177.584 0.032 0.000 0.946 296 A CA 1.136 53.272 52.037 0.166 0.000 0.928 296 A CB -0.712 18.329 19.000 0.068 0.000 0.816 296 A HN 0.874 nan 8.150 nan 0.000 0.466 297 G N 2.284 111.073 108.800 -0.018 0.000 2.168 297 G HA2 -0.395 3.565 3.960 0.001 0.000 0.257 297 G HA3 -0.395 3.565 3.960 0.001 0.000 0.257 297 G C 0.770 175.574 174.900 -0.158 0.000 0.997 297 G CA 1.248 46.313 45.100 -0.059 0.000 0.708 297 G HN 1.342 nan 8.290 nan 0.000 0.520 298 N N 0.497 119.058 118.700 -0.232 0.000 2.106 298 N HA -0.050 4.691 4.740 0.001 0.000 0.188 298 N C 2.336 177.370 175.510 -0.793 0.000 1.029 298 N CA 2.035 54.785 53.050 -0.501 0.000 0.848 298 N CB -0.312 38.009 38.487 -0.277 0.000 1.007 298 N HN 0.287 nan 8.380 nan 0.000 0.423 299 S N -0.947 114.487 115.700 -0.445 0.000 2.465 299 S HA -0.125 4.345 4.470 0.001 0.000 0.241 299 S C 1.712 176.137 174.600 -0.292 0.000 1.000 299 S CA 1.238 59.238 58.200 -0.333 0.000 0.964 299 S CB -0.684 62.387 63.200 -0.214 0.000 0.763 299 S HN 0.458 nan 8.310 nan 0.000 0.512 300 T N 1.004 115.371 114.554 -0.313 0.000 2.822 300 T HA -0.147 4.204 4.350 0.001 0.000 0.270 300 T C 1.216 175.881 174.700 -0.059 0.000 1.064 300 T CA 1.559 63.572 62.100 -0.145 0.000 1.131 300 T CB -0.239 68.591 68.868 -0.064 0.000 0.858 300 T HN 0.868 nan 8.240 nan 0.000 0.483 301 Y N -1.477 118.832 120.300 0.016 0.000 2.610 301 Y HA 0.529 5.080 4.550 0.001 0.000 0.254 301 Y C 1.730 177.643 175.900 0.021 0.000 1.110 301 Y CA -0.133 57.978 58.100 0.019 0.000 1.238 301 Y CB -0.226 38.225 38.460 -0.014 0.000 1.322 301 Y HN 0.126 nan 8.280 nan 0.000 0.547 302 S N -1.001 114.611 115.700 -0.147 0.000 2.540 302 S HA 0.224 4.695 4.470 0.001 0.000 0.222 302 S C 1.667 176.278 174.600 0.019 0.000 1.008 302 S CA -0.066 58.140 58.200 0.011 0.000 0.939 302 S CB 0.181 63.340 63.200 -0.069 0.000 0.865 302 S HN 0.240 nan 8.310 nan 0.000 0.499 303 R N 1.671 122.160 120.500 -0.018 0.000 2.062 303 R HA 0.222 4.563 4.340 0.001 0.000 0.229 303 R C 0.554 176.886 176.300 0.054 0.000 1.128 303 R CA 1.339 57.441 56.100 0.003 0.000 0.960 303 R CB -0.438 29.845 30.300 -0.028 0.000 0.855 303 R HN 0.332 nan 8.270 nan 0.000 0.432 304 Q N 0.463 120.310 119.800 0.079 0.000 2.354 304 Q HA 0.047 4.387 4.340 0.001 0.000 0.244 304 Q C 0.302 176.378 176.000 0.128 0.000 0.969 304 Q CA 0.245 56.109 55.803 0.101 0.000 0.885 304 Q CB 1.162 29.972 28.738 0.119 0.000 1.241 304 Q HN 0.182 nan 8.270 nan 0.000 0.461 305 K N 1.460 121.932 120.400 0.120 0.000 2.284 305 K HA -0.041 4.280 4.320 0.001 0.000 0.198 305 K C 1.096 177.783 176.600 0.144 0.000 1.048 305 K CA 0.650 57.017 56.287 0.134 0.000 0.987 305 K CB 0.373 32.940 32.500 0.112 0.000 0.800 305 K HN 0.571 nan 8.250 nan 0.000 0.486 306 N N -0.558 118.228 118.700 0.143 0.000 2.416 306 N HA -0.115 4.626 4.740 0.001 0.000 0.177 306 N C -0.094 175.569 175.510 0.255 0.000 1.036 306 N CA 0.737 53.880 53.050 0.155 0.000 0.901 306 N CB 0.027 38.587 38.487 0.121 0.000 0.976 306 N HN 0.176 nan 8.380 nan 0.000 0.444 307 H N -1.497 117.666 119.070 0.155 0.000 2.996 307 H HA 0.580 5.137 4.556 0.001 0.000 0.368 307 H C 0.200 175.677 175.328 0.248 0.000 1.185 307 H CA 0.513 56.691 56.048 0.216 0.000 1.160 307 H CB 1.669 31.544 29.762 0.188 0.000 1.820 307 H HN 0.326 nan 8.280 nan 0.000 0.547 308 G N 1.866 110.525 108.800 -0.234 0.000 2.341 308 G HA2 -0.028 3.933 3.960 0.001 0.000 0.196 308 G HA3 -0.028 3.933 3.960 0.001 0.000 0.196 308 G C -1.383 173.548 174.900 0.053 0.000 1.231 308 G CA -0.301 44.769 45.100 -0.051 0.000 1.155 308 G HN 0.641 nan 8.290 nan 0.000 0.529 309 M N 1.072 120.745 119.600 0.122 0.000 2.326 309 M HA 0.352 4.832 4.480 0.001 0.000 0.292 309 M C -0.448 175.940 176.300 0.146 0.000 1.081 309 M CA -0.776 54.559 55.300 0.059 0.000 0.919 309 M CB 2.197 34.704 32.600 -0.154 0.000 1.634 309 M HN 0.590 nan 8.290 nan 0.000 0.451 310 N N 1.515 120.254 118.700 0.065 0.000 2.513 310 N HA 0.062 4.803 4.740 0.001 0.000 0.268 310 N C 0.350 175.880 175.510 0.034 0.000 1.180 310 N CA 0.196 53.317 53.050 0.118 0.000 0.948 310 N CB 0.857 39.430 38.487 0.144 0.000 1.083 310 N HN 0.669 nan 8.380 nan 0.000 0.455 311 F N 4.835 124.691 119.950 -0.157 0.000 2.236 311 F HA -0.179 4.349 4.527 0.001 0.000 0.302 311 F C 2.197 177.671 175.800 -0.542 0.000 1.073 311 F CA 1.541 59.274 58.000 -0.445 0.000 1.336 311 F CB 0.057 38.567 39.000 -0.816 0.000 1.040 311 F HN 0.684 nan 8.300 nan 0.000 0.507 312 R N -0.858 119.379 120.500 -0.438 0.000 2.193 312 R HA -0.073 4.267 4.340 0.001 0.000 0.229 312 R C 1.824 177.895 176.300 -0.383 0.000 1.110 312 R CA 1.525 57.467 56.100 -0.263 0.000 0.988 312 R CB -1.299 29.156 30.300 0.258 0.000 0.871 312 R HN 0.293 nan 8.270 nan 0.000 0.458 313 V N 1.334 120.967 119.914 -0.469 0.000 2.379 313 V HA -0.162 3.959 4.120 0.001 0.000 0.245 313 V C 2.150 177.617 176.094 -1.046 0.000 1.044 313 V CA 1.391 63.240 62.300 -0.752 0.000 1.036 313 V CB -0.283 31.044 31.823 -0.825 0.000 0.664 313 V HN 0.167 nan 8.190 nan 0.000 0.453 314 I N -0.561 119.515 120.570 -0.824 0.000 2.361 314 I HA -0.215 3.956 4.170 0.001 0.000 0.251 314 I C 2.445 178.242 176.117 -0.533 0.000 1.133 314 I CA 1.373 62.341 61.300 -0.553 0.000 1.413 314 I CB -0.644 37.220 38.000 -0.226 0.000 1.073 314 I HN 0.306 nan 8.210 nan 0.000 0.424 315 C N 0.250 119.079 119.300 -0.784 0.000 2.446 315 C HA -0.141 4.319 4.460 0.001 0.000 0.277 315 C C 2.714 177.566 174.990 -0.231 0.000 1.275 315 C CA 0.709 59.381 59.018 -0.576 0.000 1.727 315 C CB -0.907 26.486 27.740 -0.579 0.000 2.010 315 C HN 0.444 nan 8.230 nan 0.000 0.486 316 K N -0.528 119.759 120.400 -0.188 0.000 2.025 316 K HA -0.141 4.180 4.320 0.001 0.000 0.207 316 K C 1.984 178.658 176.600 0.123 0.000 1.049 316 K CA 1.419 57.758 56.287 0.086 0.000 0.933 316 K CB -0.257 32.200 32.500 -0.073 0.000 0.714 316 K HN 0.518 nan 8.250 nan 0.000 0.438 317 W N 0.941 122.133 121.300 -0.179 0.000 2.355 317 W HA -0.082 4.578 4.660 0.001 0.000 0.309 317 W C 2.021 178.405 176.519 -0.224 0.000 1.206 317 W CA 0.665 57.850 57.345 -0.268 0.000 1.284 317 W CB -0.657 28.581 29.460 -0.370 0.000 1.145 317 W HN 0.068 nan 8.180 nan 0.000 0.502 318 M N -0.439 119.187 119.600 0.044 0.000 2.319 318 M HA -0.074 4.407 4.480 0.001 0.000 0.265 318 M C 2.031 178.302 176.300 -0.048 0.000 1.068 318 M CA 1.128 56.423 55.300 -0.008 0.000 1.118 318 M CB -1.307 31.279 32.600 -0.023 0.000 1.395 318 M HN 0.049 nan 8.290 nan 0.000 0.435 319 R N 0.135 120.586 120.500 -0.082 0.000 2.090 319 R HA -0.034 4.307 4.340 0.001 0.000 0.228 319 R C 2.041 178.274 176.300 -0.111 0.000 1.110 319 R CA 1.043 57.030 56.100 -0.188 0.000 0.973 319 R CB -0.018 30.009 30.300 -0.454 0.000 0.869 319 R HN 0.306 nan 8.270 nan 0.000 0.440 320 M N -0.071 119.520 119.600 -0.014 0.000 2.086 320 M HA -0.118 4.362 4.480 0.001 0.000 0.261 320 M C 2.502 178.841 176.300 0.065 0.000 1.067 320 M CA 1.878 57.151 55.300 -0.044 0.000 1.116 320 M CB -0.338 32.021 32.600 -0.402 0.000 1.348 320 M HN 0.219 nan 8.290 nan 0.000 0.407 321 A N -0.095 122.750 122.820 0.042 0.000 1.903 321 A HA -0.076 4.244 4.320 0.001 0.000 0.219 321 A C 1.903 179.528 177.584 0.069 0.000 1.191 321 A CA 2.137 54.225 52.037 0.084 0.000 0.638 321 A CB -1.113 17.909 19.000 0.037 0.000 0.823 321 A HN 0.743 nan 8.150 nan 0.000 0.451 322 G N -3.334 105.479 108.800 0.022 0.000 2.155 322 G HA2 0.020 3.980 3.960 0.001 0.000 0.130 322 G HA3 0.020 3.980 3.960 0.001 0.000 0.130 322 G C 0.030 174.922 174.900 -0.012 0.000 1.027 322 G CA -0.043 45.062 45.100 0.008 0.000 0.705 322 G HN 0.750 nan 8.290 nan 0.000 0.496 323 V N 1.016 120.913 119.914 -0.029 0.000 2.811 323 V HA 0.269 4.390 4.120 0.001 0.000 0.302 323 V C 1.176 177.236 176.094 -0.057 0.000 1.063 323 V CA 0.672 62.944 62.300 -0.047 0.000 1.088 323 V CB 1.383 33.175 31.823 -0.052 0.000 0.982 323 V HN 0.283 nan 8.190 nan 0.000 0.485 324 D N 0.547 120.906 120.400 -0.068 0.000 2.262 324 D HA 0.120 4.761 4.640 0.001 0.000 0.212 324 D C 0.548 176.939 176.300 0.152 0.000 0.964 324 D CA 0.962 54.954 54.000 -0.014 0.000 0.875 324 D CB 0.289 41.040 40.800 -0.081 0.000 0.996 324 D HN 0.714 nan 8.370 nan 0.000 0.497 325 H N -0.933 118.060 119.070 -0.129 0.000 2.834 325 H HA 0.670 5.226 4.556 0.001 0.000 0.369 325 H C -0.811 174.396 175.328 -0.201 0.000 1.174 325 H CA -0.920 55.052 56.048 -0.126 0.000 1.165 325 H CB 3.223 32.967 29.762 -0.031 0.000 1.820 325 H HN -0.166 nan 8.280 nan 0.000 0.558 326 I N 1.340 121.902 120.570 -0.014 0.000 2.731 326 I HA 0.059 4.229 4.170 0.001 0.000 0.286 326 I C -0.816 175.338 176.117 0.062 0.000 1.421 326 I CA -0.365 60.923 61.300 -0.019 0.000 1.071 326 I CB 1.353 39.351 38.000 -0.004 0.000 1.375 326 I HN 0.720 nan 8.210 nan 0.000 0.425 327 H N 6.259 125.256 119.070 -0.122 0.000 3.094 327 H HA 0.160 4.716 4.556 0.001 0.000 0.320 327 H C 0.431 175.700 175.328 -0.099 0.000 1.000 327 H CA 0.648 56.622 56.048 -0.122 0.000 1.413 327 H CB 1.085 30.705 29.762 -0.237 0.000 1.405 327 H HN 0.692 nan 8.280 nan 0.000 0.586 328 A N 2.987 125.812 122.820 0.009 0.000 2.628 328 A HA 0.427 4.747 4.320 0.001 0.000 0.267 328 A C 0.841 178.551 177.584 0.209 0.000 1.159 328 A CA 0.349 52.445 52.037 0.098 0.000 0.972 328 A CB 0.631 19.602 19.000 -0.049 0.000 1.211 328 A HN 0.973 nan 8.150 nan 0.000 0.576 329 G N -0.624 108.236 108.800 0.099 0.000 2.674 329 G HA2 0.359 4.320 3.960 0.001 0.000 0.686 329 G HA3 0.359 4.320 3.960 0.001 0.000 0.686 329 G C -0.287 174.680 174.900 0.112 0.000 1.195 329 G CA -0.058 45.105 45.100 0.106 0.000 0.776 329 G HN 1.515 nan 8.290 nan 0.000 0.654 330 T N -0.090 114.465 114.554 0.002 0.000 3.327 330 T HA 0.528 4.879 4.350 0.001 0.000 0.373 330 T C 1.663 176.326 174.700 -0.062 0.000 1.589 330 T CA 0.450 62.530 62.100 -0.034 0.000 1.497 330 T CB 0.912 69.729 68.868 -0.085 0.000 1.032 330 T HN 1.579 nan 8.240 nan 0.000 0.640 331 V N 2.457 122.306 119.914 -0.109 0.000 2.352 331 V HA -0.265 3.855 4.120 0.001 0.000 0.266 331 V C 2.420 178.438 176.094 -0.126 0.000 1.117 331 V CA 2.700 64.871 62.300 -0.215 0.000 1.109 331 V CB -0.973 30.515 31.823 -0.559 0.000 0.705 331 V HN 0.961 nan 8.190 nan 0.000 0.455 332 V N -2.410 117.485 119.914 -0.031 0.000 3.271 332 V HA 0.658 4.779 4.120 0.001 0.000 0.327 332 V C 1.008 177.168 176.094 0.109 0.000 1.389 332 V CA 0.363 62.699 62.300 0.060 0.000 1.156 332 V CB -0.231 31.653 31.823 0.101 0.000 1.103 332 V HN 0.328 nan 8.190 nan 0.000 0.453 333 G N 1.868 110.673 108.800 0.009 0.000 2.582 333 G HA2 0.276 4.236 3.960 0.001 0.000 0.232 333 G HA3 0.276 4.236 3.960 0.001 0.000 0.232 333 G C 0.646 175.353 174.900 -0.322 0.000 1.458 333 G CA 0.062 45.112 45.100 -0.082 0.000 1.062 333 G HN 0.582 nan 8.290 nan 0.000 0.566 334 K N -1.230 118.795 120.400 -0.626 0.000 2.367 334 K HA 0.307 4.628 4.320 0.001 0.000 0.194 334 K C 0.002 176.361 176.600 -0.402 0.000 1.027 334 K CA -0.206 55.549 56.287 -0.888 0.000 1.075 334 K CB 0.150 32.031 32.500 -1.032 0.000 0.845 334 K HN 0.063 nan 8.250 nan 0.000 0.529 335 L N 2.196 123.263 121.223 -0.260 0.000 2.334 335 L HA 0.347 4.687 4.340 0.001 0.000 0.272 335 L C 0.037 176.836 176.870 -0.119 0.000 1.020 335 L CA -0.854 53.879 54.840 -0.179 0.000 0.812 335 L CB 1.302 43.265 42.059 -0.160 0.000 1.264 335 L HN 0.167 nan 8.230 nan 0.000 0.439 336 E N 1.180 121.320 120.200 -0.100 0.000 2.653 336 E HA 0.318 4.669 4.350 0.001 0.000 0.264 336 E C 0.020 176.600 176.600 -0.034 0.000 0.949 336 E CA 0.779 57.148 56.400 -0.053 0.000 0.953 336 E CB 0.419 30.092 29.700 -0.046 0.000 0.925 336 E HN 0.727 nan 8.360 nan 0.000 0.475 337 G N 4.014 112.804 108.800 -0.017 0.000 2.902 337 G HA2 0.130 4.090 3.960 0.001 0.000 0.293 337 G HA3 0.130 4.090 3.960 0.001 0.000 0.293 337 G C -1.436 173.422 174.900 -0.071 0.000 3.296 337 G CA -0.604 44.486 45.100 -0.017 0.000 0.614 337 G HN 0.623 nan 8.290 nan 0.000 0.354 338 D N 3.521 123.882 120.400 -0.065 0.000 2.351 338 D HA 0.381 5.022 4.640 0.001 0.000 0.251 338 D C 0.020 176.206 176.300 -0.190 0.000 1.137 338 D CA -1.523 52.412 54.000 -0.107 0.000 0.879 338 D CB 2.060 42.819 40.800 -0.069 0.000 1.181 338 D HN 0.142 nan 8.370 nan 0.000 0.448 339 P HA -0.240 nan 4.420 nan 0.000 0.216 339 P C 1.536 178.702 177.300 -0.224 0.000 1.167 339 P CA 1.510 64.403 63.100 -0.346 0.000 0.914 339 P CB 0.161 31.642 31.700 -0.365 0.000 0.793 340 I N -1.078 119.401 120.570 -0.152 0.000 2.353 340 I HA -0.164 4.007 4.170 0.001 0.000 0.248 340 I C 2.613 178.610 176.117 -0.201 0.000 1.119 340 I CA 0.922 62.143 61.300 -0.132 0.000 1.417 340 I CB -0.537 37.415 38.000 -0.079 0.000 1.078 340 I HN -0.148 nan 8.210 nan 0.000 0.421 341 I N 0.776 121.200 120.570 -0.243 0.000 2.252 341 I HA -0.214 3.957 4.170 0.001 0.000 0.245 341 I C 2.577 178.220 176.117 -0.789 0.000 1.102 341 I CA 1.698 62.753 61.300 -0.408 0.000 1.385 341 I CB -1.448 36.377 38.000 -0.291 0.000 1.064 341 I HN 0.241 nan 8.210 nan 0.000 0.414 342 T N 0.636 114.872 114.554 -0.530 0.000 2.708 342 T HA -0.204 4.146 4.350 0.001 0.000 0.266 342 T C 2.067 176.658 174.700 -0.182 0.000 1.037 342 T CA 1.246 63.126 62.100 -0.368 0.000 1.146 342 T CB -0.290 68.495 68.868 -0.138 0.000 0.865 342 T HN 0.275 nan 8.240 nan 0.000 0.435 343 R N 0.782 121.164 120.500 -0.197 0.000 2.103 343 R HA -0.139 4.201 4.340 0.001 0.000 0.242 343 R C 2.646 178.944 176.300 -0.004 0.000 1.142 343 R CA 1.866 57.907 56.100 -0.098 0.000 0.960 343 R CB -0.905 29.331 30.300 -0.107 0.000 0.858 343 R HN 0.471 nan 8.270 nan 0.000 0.439 344 G N 0.288 109.013 108.800 -0.124 0.000 2.469 344 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 344 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 344 G C 1.442 176.435 174.900 0.154 0.000 1.150 344 G CA 0.946 46.019 45.100 -0.044 0.000 0.763 344 G HN 0.377 nan 8.290 nan 0.000 0.561 345 F N -0.692 119.358 119.950 0.166 0.000 2.069 345 F HA -0.099 4.429 4.527 0.001 0.000 0.298 345 F C 2.625 178.516 175.800 0.152 0.000 1.113 345 F CA 0.827 58.924 58.000 0.162 0.000 1.214 345 F CB -0.452 38.724 39.000 0.294 0.000 0.978 345 F HN 0.030 nan 8.300 nan 0.000 0.474 346 Y N 0.909 121.348 120.300 0.230 0.000 2.193 346 Y HA -0.245 4.305 4.550 0.001 0.000 0.285 346 Y C 2.278 178.229 175.900 0.085 0.000 1.166 346 Y CA 1.309 59.484 58.100 0.124 0.000 1.181 346 Y CB -0.722 37.785 38.460 0.078 0.000 0.976 346 Y HN -0.015 nan 8.280 nan 0.000 0.520 347 K N -0.913 119.633 120.400 0.242 0.000 2.057 347 K HA -0.129 4.192 4.320 0.001 0.000 0.206 347 K C 1.971 178.673 176.600 0.170 0.000 1.050 347 K CA 1.789 58.175 56.287 0.165 0.000 0.935 347 K CB -0.411 32.165 32.500 0.127 0.000 0.715 347 K HN 0.227 nan 8.250 nan 0.000 0.439 348 T N 1.846 116.520 114.554 0.200 0.000 2.881 348 T HA -0.075 4.276 4.350 0.001 0.000 0.270 348 T C 1.749 176.534 174.700 0.141 0.000 1.068 348 T CA 0.963 63.223 62.100 0.267 0.000 1.131 348 T CB -0.038 68.964 68.868 0.224 0.000 0.871 348 T HN 0.122 nan 8.240 nan 0.000 0.479 349 L N -0.265 120.957 121.223 -0.001 0.000 2.307 349 L HA 0.125 4.466 4.340 0.001 0.000 0.211 349 L C 1.903 178.652 176.870 -0.201 0.000 1.099 349 L CA 0.351 55.094 54.840 -0.161 0.000 0.816 349 L CB -0.128 41.834 42.059 -0.161 0.000 0.952 349 L HN 0.205 nan 8.230 nan 0.000 0.455 350 L N -1.018 120.151 121.223 -0.091 0.000 2.433 350 L HA 0.183 4.523 4.340 0.001 0.000 0.200 350 L C 0.811 177.649 176.870 -0.053 0.000 1.059 350 L CA 0.430 55.226 54.840 -0.073 0.000 0.835 350 L CB -0.598 41.464 42.059 0.005 0.000 1.076 350 L HN 0.076 nan 8.230 nan 0.000 0.481 351 L N 2.154 123.393 121.223 0.028 0.000 2.483 351 L HA 0.040 4.381 4.340 0.001 0.000 0.276 351 L C -1.030 175.919 176.870 0.132 0.000 1.213 351 L CA -0.164 54.729 54.840 0.088 0.000 0.843 351 L CB -0.393 41.751 42.059 0.140 0.000 1.107 351 L HN 0.019 nan 8.230 nan 0.000 0.487 352 P HA -0.033 nan 4.420 nan 0.000 0.234 352 P C -0.046 177.416 177.300 0.270 0.000 1.175 352 P CA 0.617 63.828 63.100 0.185 0.000 0.801 352 P CB 0.687 32.450 31.700 0.106 0.000 0.891 353 K N -0.022 120.505 120.400 0.212 0.000 2.427 353 K HA 0.472 4.792 4.320 0.001 0.000 0.252 353 K C -1.635 175.048 176.600 0.140 0.000 0.931 353 K CA -0.876 55.499 56.287 0.146 0.000 0.793 353 K CB 1.601 34.153 32.500 0.087 0.000 1.211 353 K HN -0.212 nan 8.250 nan 0.000 0.426 354 L N 3.054 124.325 121.223 0.080 0.000 2.329 354 L HA 0.413 4.753 4.340 0.001 0.000 0.279 354 L C -0.779 176.112 176.870 0.034 0.000 1.014 354 L CA -0.087 54.794 54.840 0.068 0.000 0.814 354 L CB 1.729 43.806 42.059 0.031 0.000 1.257 354 L HN 0.634 nan 8.230 nan 0.000 0.424 355 E N 3.112 123.329 120.200 0.029 0.000 2.176 355 E HA 0.358 4.709 4.350 0.001 0.000 0.267 355 E C -0.675 175.910 176.600 -0.025 0.000 0.893 355 E CA -0.988 55.415 56.400 0.004 0.000 0.761 355 E CB 1.928 31.628 29.700 0.001 0.000 1.133 355 E HN 0.351 nan 8.360 nan 0.000 0.409 356 R N 2.860 123.337 120.500 -0.038 0.000 2.538 356 R HA -0.077 4.263 4.340 0.001 0.000 0.273 356 R C -0.423 175.786 176.300 -0.152 0.000 0.967 356 R CA 0.776 56.814 56.100 -0.103 0.000 1.101 356 R CB 0.246 30.485 30.300 -0.103 0.000 0.908 356 R HN 0.494 nan 8.270 nan 0.000 0.411 357 N N 5.172 123.727 118.700 -0.241 0.000 3.049 357 N HA -0.002 4.739 4.740 0.001 0.000 0.241 357 N C 0.136 175.415 175.510 -0.384 0.000 1.323 357 N CA -0.392 52.510 53.050 -0.247 0.000 0.824 357 N CB 0.751 39.147 38.487 -0.151 0.000 1.557 357 N HN 0.441 nan 8.380 nan 0.000 0.612 358 L N 2.303 123.215 121.223 -0.518 0.000 2.261 358 L HA -0.103 4.237 4.340 0.001 0.000 0.216 358 L C 2.025 178.699 176.870 -0.326 0.000 1.114 358 L CA 1.622 56.015 54.840 -0.746 0.000 0.777 358 L CB -0.668 40.692 42.059 -1.164 0.000 0.910 358 L HN 0.631 nan 8.230 nan 0.000 0.440 359 Q N -0.582 119.117 119.800 -0.168 0.000 2.172 359 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 359 Q C 1.911 177.861 176.000 -0.084 0.000 0.964 359 Q CA 1.041 56.813 55.803 -0.052 0.000 0.855 359 Q CB 0.049 28.765 28.738 -0.036 0.000 0.918 359 Q HN 0.569 nan 8.270 nan 0.000 0.444 360 E N -0.718 119.399 120.200 -0.138 0.000 2.170 360 E HA -0.023 4.328 4.350 0.001 0.000 0.191 360 E C 0.959 177.475 176.600 -0.140 0.000 0.981 360 E CA 0.586 56.902 56.400 -0.139 0.000 0.830 360 E CB 0.330 29.956 29.700 -0.123 0.000 0.775 360 E HN 0.499 nan 8.360 nan 0.000 0.470 361 G N 0.456 109.134 108.800 -0.204 0.000 2.192 361 G HA2 -0.190 3.770 3.960 0.001 0.000 0.193 361 G HA3 -0.190 3.770 3.960 0.001 0.000 0.193 361 G C -0.238 174.578 174.900 -0.139 0.000 0.999 361 G CA -0.398 44.614 45.100 -0.147 0.000 0.659 361 G HN 0.015 nan 8.290 nan 0.000 0.503 362 L N 1.553 122.652 121.223 -0.206 0.000 2.295 362 L HA 0.604 4.944 4.340 0.001 0.000 0.288 362 L C 1.009 177.710 176.870 -0.282 0.000 1.079 362 L CA -0.192 54.592 54.840 -0.094 0.000 0.830 362 L CB 0.167 42.198 42.059 -0.047 0.000 1.200 362 L HN 0.069 nan 8.230 nan 0.000 0.438 363 F N 2.318 122.068 119.950 -0.333 0.000 2.797 363 F HA 0.232 4.760 4.527 0.001 0.000 0.302 363 F C 0.290 175.694 175.800 -0.661 0.000 1.130 363 F CA -0.049 57.603 58.000 -0.580 0.000 1.387 363 F CB -0.199 38.283 39.000 -0.863 0.000 1.107 363 F HN 0.167 nan 8.300 nan 0.000 0.577 364 F N -0.721 119.296 119.950 0.112 0.000 2.576 364 F HA 0.374 4.902 4.527 0.001 0.000 0.313 364 F C -0.188 175.608 175.800 -0.008 0.000 1.078 364 F CA -1.725 56.314 58.000 0.065 0.000 0.921 364 F CB 0.841 39.875 39.000 0.056 0.000 1.232 364 F HN -0.379 nan 8.300 nan 0.000 0.459 365 D N 2.671 123.184 120.400 0.188 0.000 2.308 365 D HA 0.384 5.025 4.640 0.001 0.000 0.251 365 D C -0.630 175.694 176.300 0.040 0.000 1.127 365 D CA 0.275 54.320 54.000 0.074 0.000 0.876 365 D CB 1.425 42.255 40.800 0.049 0.000 1.176 365 D HN 0.483 nan 8.370 nan 0.000 0.446 366 M N 2.229 121.809 119.600 -0.034 0.000 2.183 366 M HA 0.137 4.618 4.480 0.001 0.000 0.277 366 M C -1.099 175.080 176.300 -0.200 0.000 0.995 366 M CA -0.678 54.529 55.300 -0.155 0.000 0.969 366 M CB 1.589 34.025 32.600 -0.273 0.000 1.659 366 M HN 0.065 nan 8.290 nan 0.000 0.462 367 E N 2.601 122.714 120.200 -0.145 0.000 2.373 367 E HA -0.006 4.344 4.350 0.001 0.000 0.267 367 E C -0.444 176.071 176.600 -0.143 0.000 1.032 367 E CA 0.494 56.853 56.400 -0.068 0.000 0.889 367 E CB 0.810 30.498 29.700 -0.020 0.000 0.984 367 E HN 0.822 nan 8.360 nan 0.000 0.425 368 W N 0.719 122.021 121.300 0.004 0.000 3.278 368 W HA 0.215 4.876 4.660 0.001 0.000 0.308 368 W C 0.947 177.466 176.519 -0.001 0.000 1.253 368 W CA 0.504 57.846 57.345 -0.005 0.000 1.759 368 W CB 0.358 29.814 29.460 -0.007 0.000 1.093 368 W HN 0.782 nan 8.180 nan 0.000 0.648 369 A N 0.201 123.142 122.820 0.203 0.000 2.826 369 A HA -0.322 3.999 4.320 0.001 0.000 0.274 369 A C 1.283 178.956 177.584 0.149 0.000 1.443 369 A CA 1.145 53.271 52.037 0.148 0.000 0.833 369 A CB -1.946 17.132 19.000 0.131 0.000 1.023 369 A HN 0.612 nan 8.150 nan 0.000 0.600 370 S N -3.179 112.616 115.700 0.157 0.000 3.261 370 S HA -0.207 4.264 4.470 0.001 0.000 0.287 370 S C 0.423 175.070 174.600 0.079 0.000 1.281 370 S CA 1.119 59.380 58.200 0.103 0.000 1.053 370 S CB -1.867 61.376 63.200 0.071 0.000 1.251 370 S HN 1.149 nan 8.310 nan 0.000 0.659 371 L N 1.390 122.680 121.223 0.112 0.000 2.483 371 L HA 0.186 4.526 4.340 0.001 0.000 0.276 371 L C 1.428 178.249 176.870 -0.082 0.000 1.213 371 L CA 0.141 54.999 54.840 0.030 0.000 0.843 371 L CB 0.226 42.318 42.059 0.056 0.000 1.107 371 L HN 0.266 nan 8.230 nan 0.000 0.487 372 R N 1.464 121.911 120.500 -0.089 0.000 2.893 372 R HA 0.132 4.472 4.340 0.001 0.000 0.279 372 R C -0.395 175.784 176.300 -0.201 0.000 1.076 372 R CA -0.162 55.874 56.100 -0.106 0.000 1.203 372 R CB 0.343 30.605 30.300 -0.063 0.000 1.137 372 R HN 0.478 nan 8.270 nan 0.000 0.541 373 K N 0.419 120.726 120.400 -0.156 0.000 2.156 373 K HA 0.287 4.607 4.320 0.001 0.000 0.271 373 K C -0.848 175.662 176.600 -0.149 0.000 0.995 373 K CA -0.621 55.551 56.287 -0.190 0.000 0.890 373 K CB 1.824 34.251 32.500 -0.121 0.000 1.073 373 K HN 0.143 nan 8.250 nan 0.000 0.454 374 V N 3.471 123.271 119.914 -0.190 0.000 2.546 374 V HA 0.154 4.274 4.120 0.001 0.000 0.284 374 V C -0.016 176.014 176.094 -0.106 0.000 1.050 374 V CA -0.683 61.539 62.300 -0.129 0.000 0.981 374 V CB 1.215 32.940 31.823 -0.164 0.000 0.990 374 V HN 0.723 nan 8.190 nan 0.000 0.474 375 M N 9.781 129.349 119.600 -0.054 0.000 2.156 375 M HA 0.372 4.853 4.480 0.001 0.000 0.345 375 M C -2.342 173.848 176.300 -0.184 0.000 1.398 375 M CA -1.954 53.272 55.300 -0.124 0.000 1.148 375 M CB 0.697 33.173 32.600 -0.207 0.000 1.663 375 M HN 0.344 nan 8.290 nan 0.000 0.464 376 P HA 0.119 nan 4.420 nan 0.000 0.272 376 P C -1.173 175.982 177.300 -0.242 0.000 1.223 376 P CA -0.241 62.643 63.100 -0.360 0.000 0.784 376 P CB 0.742 31.924 31.700 -0.864 0.000 0.923 377 V N 1.716 121.516 119.914 -0.190 0.000 2.540 377 V HA 0.563 4.684 4.120 0.001 0.000 0.302 377 V C 0.138 176.139 176.094 -0.154 0.000 1.035 377 V CA -0.796 61.410 62.300 -0.158 0.000 0.873 377 V CB 1.713 33.434 31.823 -0.169 0.000 0.992 377 V HN 0.704 nan 8.190 nan 0.000 0.428 378 A N 3.358 126.110 122.820 -0.114 0.000 2.277 378 A HA 0.816 5.136 4.320 0.001 0.000 0.318 378 A C -0.191 177.263 177.584 -0.217 0.000 1.339 378 A CA -0.329 51.654 52.037 -0.091 0.000 0.875 378 A CB 1.072 20.068 19.000 -0.006 0.000 1.158 378 A HN 0.758 nan 8.150 nan 0.000 0.514 379 S N 1.620 117.186 115.700 -0.223 0.000 2.548 379 S HA 0.798 5.268 4.470 0.001 0.000 0.276 379 S C -0.389 174.129 174.600 -0.137 0.000 1.129 379 S CA 0.257 58.330 58.200 -0.212 0.000 0.931 379 S CB 1.456 64.520 63.200 -0.228 0.000 1.068 379 S HN 2.336 nan 8.310 nan 0.000 0.480 380 G N 1.985 110.695 108.800 -0.151 0.000 2.273 380 G HA2 0.434 4.395 3.960 0.001 0.000 0.208 380 G HA3 0.434 4.395 3.960 0.001 0.000 0.208 380 G C 0.643 175.416 174.900 -0.211 0.000 1.779 380 G CA 0.059 45.066 45.100 -0.156 0.000 1.173 380 G HN 1.882 nan 8.290 nan 0.000 0.616 381 G N 0.413 109.108 108.800 -0.174 0.000 2.323 381 G HA2 -0.062 3.899 3.960 0.001 0.000 0.292 381 G HA3 -0.062 3.899 3.960 0.001 0.000 0.292 381 G C 0.656 175.563 174.900 0.012 0.000 1.040 381 G CA 1.198 46.219 45.100 -0.132 0.000 0.942 381 G HN 2.091 nan 8.290 nan 0.000 0.506 382 I N -2.916 117.620 120.570 -0.056 0.000 3.062 382 I HA 1.027 5.198 4.170 0.001 0.000 0.316 382 I C 0.207 176.412 176.117 0.145 0.000 1.041 382 I CA -1.303 59.966 61.300 -0.053 0.000 1.069 382 I CB 1.966 39.814 38.000 -0.252 0.000 1.300 382 I HN 0.460 nan 8.210 nan 0.000 0.518 383 H N 0.089 119.339 119.070 0.300 0.000 3.024 383 H HA 0.693 5.249 4.556 0.001 0.000 0.324 383 H C -1.216 174.393 175.328 0.468 0.000 1.347 383 H CA -0.782 55.534 56.048 0.446 0.000 1.182 383 H CB 0.428 30.305 29.762 0.191 0.000 1.889 383 H HN 0.931 nan 8.280 nan 0.000 0.528 384 A N 0.504 123.625 122.820 0.502 0.000 2.540 384 A HA 0.475 4.796 4.320 0.001 0.000 0.239 384 A C 1.566 179.435 177.584 0.475 0.000 1.061 384 A CA 1.115 53.348 52.037 0.326 0.000 0.758 384 A CB -1.148 17.953 19.000 0.168 0.000 0.991 384 A HN 2.027 nan 8.150 nan 0.000 0.502 385 G N 0.925 109.932 108.800 0.345 0.000 2.428 385 G HA2 -0.191 3.770 3.960 0.001 0.000 0.199 385 G HA3 -0.191 3.770 3.960 0.001 0.000 0.199 385 G C 0.632 175.744 174.900 0.352 0.000 1.005 385 G CA 0.417 45.731 45.100 0.357 0.000 0.671 385 G HN 0.704 nan 8.290 nan 0.000 0.485 386 Q N -0.434 119.493 119.800 0.212 0.000 2.282 386 Q HA 0.397 4.738 4.340 0.001 0.000 0.206 386 Q C 2.135 178.220 176.000 0.142 0.000 0.878 386 Q CA 0.160 56.023 55.803 0.100 0.000 0.944 386 Q CB 0.251 28.914 28.738 -0.125 0.000 1.100 386 Q HN 0.443 nan 8.270 nan 0.000 0.509 387 M N 1.109 120.870 119.600 0.268 0.000 2.082 387 M HA -0.250 4.231 4.480 0.001 0.000 0.258 387 M C 1.906 178.337 176.300 0.218 0.000 1.069 387 M CA 2.295 57.735 55.300 0.233 0.000 1.102 387 M CB -0.361 32.367 32.600 0.214 0.000 1.336 387 M HN 0.457 nan 8.290 nan 0.000 0.404 388 H N -1.464 117.679 119.070 0.122 0.000 2.352 388 H HA -0.167 4.389 4.556 0.001 0.000 0.299 388 H C 1.675 177.125 175.328 0.202 0.000 1.097 388 H CA 1.578 57.740 56.048 0.190 0.000 1.311 388 H CB -0.919 28.948 29.762 0.175 0.000 1.377 388 H HN 0.664 nan 8.280 nan 0.000 0.504 389 Q N 0.976 120.466 119.800 -0.517 0.000 2.245 389 Q HA 0.003 4.343 4.340 0.001 0.000 0.201 389 Q C 2.268 178.246 176.000 -0.037 0.000 0.955 389 Q CA 1.002 56.592 55.803 -0.356 0.000 0.870 389 Q CB -0.066 28.423 28.738 -0.415 0.000 0.945 389 Q HN 0.496 nan 8.270 nan 0.000 0.461 390 L N 0.390 121.629 121.223 0.027 0.000 2.056 390 L HA -0.146 4.195 4.340 0.001 0.000 0.207 390 L C 2.341 179.255 176.870 0.075 0.000 1.078 390 L CA 0.640 55.529 54.840 0.081 0.000 0.749 390 L CB -0.314 41.788 42.059 0.071 0.000 0.901 390 L HN 0.269 nan 8.230 nan 0.000 0.433 391 I N -0.669 119.949 120.570 0.080 0.000 2.252 391 I HA -0.306 3.864 4.170 0.001 0.000 0.245 391 I C 2.534 178.724 176.117 0.121 0.000 1.102 391 I CA 1.518 62.847 61.300 0.049 0.000 1.385 391 I CB -1.463 36.484 38.000 -0.088 0.000 1.064 391 I HN 0.436 nan 8.210 nan 0.000 0.414 392 H N 0.638 119.792 119.070 0.141 0.000 2.267 392 H HA -0.256 4.301 4.556 0.001 0.000 0.297 392 H C 2.365 177.648 175.328 -0.075 0.000 1.080 392 H CA 2.397 58.472 56.048 0.044 0.000 1.278 392 H CB -0.174 29.443 29.762 -0.241 0.000 1.365 392 H HN 0.175 nan 8.280 nan 0.000 0.489 393 Y N 0.786 120.948 120.300 -0.229 0.000 2.109 393 Y HA -0.128 4.422 4.550 0.001 0.000 0.285 393 Y C 3.138 178.820 175.900 -0.364 0.000 1.131 393 Y CA 1.199 59.094 58.100 -0.342 0.000 1.121 393 Y CB -0.705 37.646 38.460 -0.181 0.000 0.987 393 Y HN 0.118 nan 8.280 nan 0.000 0.495 394 L N -1.388 119.760 121.223 -0.125 0.000 2.072 394 L HA 0.151 4.492 4.340 0.001 0.000 0.205 394 L C 1.507 178.299 176.870 -0.130 0.000 1.079 394 L CA 0.863 55.511 54.840 -0.320 0.000 0.752 394 L CB -1.159 40.834 42.059 -0.109 0.000 0.906 394 L HN 0.449 nan 8.230 nan 0.000 0.436 395 G N -0.053 108.729 108.800 -0.030 0.000 2.512 395 G HA2 -0.270 3.691 3.960 0.001 0.000 0.210 395 G HA3 -0.270 3.691 3.960 0.001 0.000 0.210 395 G C 0.224 175.151 174.900 0.045 0.000 1.295 395 G CA 0.204 45.315 45.100 0.019 0.000 0.934 395 G HN 0.200 nan 8.290 nan 0.000 0.554 396 E N -0.392 119.840 120.200 0.053 0.000 2.045 396 E HA 0.037 4.387 4.350 0.001 0.000 0.190 396 E C 0.175 176.813 176.600 0.062 0.000 0.968 396 E CA 0.594 57.022 56.400 0.048 0.000 0.813 396 E CB 0.070 29.797 29.700 0.044 0.000 0.780 396 E HN 0.405 nan 8.360 nan 0.000 0.455 397 D N 1.717 122.163 120.400 0.076 0.000 2.470 397 D HA 0.140 4.780 4.640 0.001 0.000 0.226 397 D C -0.632 175.711 176.300 0.073 0.000 1.196 397 D CA 0.270 54.306 54.000 0.061 0.000 0.979 397 D CB 1.133 41.963 40.800 0.049 0.000 1.059 397 D HN -0.045 nan 8.370 nan 0.000 0.515 398 V N 1.508 121.454 119.914 0.053 0.000 3.278 398 V HA 0.241 4.362 4.120 0.001 0.000 0.288 398 V C -1.657 174.445 176.094 0.013 0.000 1.514 398 V CA -0.721 61.607 62.300 0.045 0.000 1.051 398 V CB 2.532 34.475 31.823 0.201 0.000 1.163 398 V HN 0.052 nan 8.190 nan 0.000 0.458 399 V N 5.459 125.360 119.914 -0.021 0.000 2.334 399 V HA 0.488 4.608 4.120 0.001 0.000 0.281 399 V C -0.540 175.551 176.094 -0.005 0.000 1.016 399 V CA -0.605 61.704 62.300 0.016 0.000 0.832 399 V CB 1.191 33.031 31.823 0.029 0.000 0.999 399 V HN 0.618 nan 8.190 nan 0.000 0.439 400 L N 5.450 126.685 121.223 0.019 0.000 2.313 400 L HA 0.394 4.735 4.340 0.001 0.000 0.282 400 L C 0.382 177.169 176.870 -0.137 0.000 1.092 400 L CA 0.487 55.262 54.840 -0.107 0.000 0.831 400 L CB 0.533 42.599 42.059 0.012 0.000 1.159 400 L HN 0.655 nan 8.230 nan 0.000 0.442 401 Q N 3.977 123.587 119.800 -0.316 0.000 2.357 401 Q HA 0.457 4.797 4.340 0.001 0.000 0.266 401 Q C -1.408 174.411 176.000 -0.301 0.000 1.021 401 Q CA -0.321 55.374 55.803 -0.181 0.000 0.784 401 Q CB 1.390 30.048 28.738 -0.133 0.000 1.243 401 Q HN 0.334 nan 8.270 nan 0.000 0.465 402 F N 0.943 120.886 119.950 -0.012 0.000 2.361 402 F HA 0.414 4.942 4.527 0.001 0.000 0.364 402 F C 1.034 176.822 175.800 -0.019 0.000 1.117 402 F CA -0.673 57.318 58.000 -0.015 0.000 1.071 402 F CB 1.225 40.233 39.000 0.013 0.000 1.188 402 F HN 0.638 nan 8.300 nan 0.000 0.464 403 G N 1.801 110.661 108.800 0.100 0.000 2.670 403 G HA2 0.113 4.074 3.960 0.001 0.000 0.219 403 G HA3 0.113 4.074 3.960 0.001 0.000 0.219 403 G C 1.669 176.606 174.900 0.063 0.000 1.342 403 G CA 0.399 45.537 45.100 0.064 0.000 0.902 403 G HN 0.796 nan 8.290 nan 0.000 0.553 404 G N 0.397 109.208 108.800 0.019 0.000 2.559 404 G HA2 0.206 4.167 3.960 0.001 0.000 0.216 404 G HA3 0.206 4.167 3.960 0.001 0.000 0.216 404 G C 1.474 176.342 174.900 -0.052 0.000 1.126 404 G CA 1.136 46.242 45.100 0.009 0.000 0.778 404 G HN 0.673 nan 8.290 nan 0.000 0.543 405 G N -0.566 108.201 108.800 -0.055 0.000 2.848 405 G HA2 0.192 4.152 3.960 0.001 0.000 0.208 405 G HA3 0.192 4.152 3.960 0.001 0.000 0.208 405 G C 1.259 176.269 174.900 0.184 0.000 1.152 405 G CA 1.397 46.444 45.100 -0.089 0.000 0.789 405 G HN 0.382 nan 8.290 nan 0.000 0.531 406 T N 0.106 114.776 114.554 0.194 0.000 3.272 406 T HA 0.141 4.491 4.350 0.001 0.000 0.247 406 T C 2.274 177.094 174.700 0.201 0.000 0.990 406 T CA -0.104 62.099 62.100 0.173 0.000 1.213 406 T CB -0.064 68.859 68.868 0.092 0.000 1.124 406 T HN 0.112 nan 8.240 nan 0.000 0.401 407 I N 2.071 122.730 120.570 0.147 0.000 2.361 407 I HA -0.046 4.125 4.170 0.001 0.000 0.251 407 I C 2.521 178.750 176.117 0.188 0.000 1.133 407 I CA 1.317 62.692 61.300 0.125 0.000 1.413 407 I CB -0.440 37.604 38.000 0.072 0.000 1.073 407 I HN 0.353 nan 8.210 nan 0.000 0.424 408 G N -0.502 108.463 108.800 0.274 0.000 2.848 408 G HA2 -0.134 3.826 3.960 0.001 0.000 0.208 408 G HA3 -0.134 3.826 3.960 0.001 0.000 0.208 408 G C 0.652 175.773 174.900 0.368 0.000 1.152 408 G CA -0.113 45.194 45.100 0.345 0.000 0.789 408 G HN 0.335 nan 8.290 nan 0.000 0.531 409 H N 1.607 120.817 119.070 0.234 0.000 2.815 409 H HA 0.098 4.654 4.556 0.001 0.000 0.350 409 H C -1.050 174.280 175.328 0.003 0.000 1.080 409 H CA -1.235 54.852 56.048 0.065 0.000 1.433 409 H CB 2.061 31.859 29.762 0.061 0.000 1.432 409 H HN 0.036 nan 8.280 nan 0.000 0.592 410 P HA -0.060 nan 4.420 nan 0.000 0.225 410 P C 0.124 177.496 177.300 0.119 0.000 1.156 410 P CA 0.732 63.828 63.100 -0.006 0.000 0.787 410 P CB 0.560 32.171 31.700 -0.147 0.000 0.802 411 D N 0.012 120.623 120.400 0.351 0.000 2.358 411 D HA 0.316 4.957 4.640 0.001 0.000 0.224 411 D C 1.187 177.527 176.300 0.068 0.000 1.123 411 D CA 0.544 54.651 54.000 0.180 0.000 0.833 411 D CB 0.238 41.145 40.800 0.178 0.000 0.946 411 D HN 0.204 nan 8.370 nan 0.000 0.505 412 G N 0.285 109.136 108.800 0.085 0.000 2.612 412 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 412 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 412 G C 0.763 175.647 174.900 -0.028 0.000 1.274 412 G CA -0.583 44.526 45.100 0.015 0.000 0.849 412 G HN 0.126 nan 8.290 nan 0.000 0.595 413 I N 0.319 120.870 120.570 -0.032 0.000 2.202 413 I HA -0.176 3.995 4.170 0.001 0.000 0.242 413 I C 2.991 179.042 176.117 -0.110 0.000 1.091 413 I CA 1.835 63.107 61.300 -0.047 0.000 1.368 413 I CB -0.383 37.593 38.000 -0.040 0.000 1.058 413 I HN 0.664 nan 8.210 nan 0.000 0.410 414 Q N 0.830 120.550 119.800 -0.133 0.000 2.112 414 Q HA -0.254 4.086 4.340 0.001 0.000 0.206 414 Q C 2.498 178.382 176.000 -0.193 0.000 0.987 414 Q CA 2.011 57.717 55.803 -0.162 0.000 0.858 414 Q CB -0.315 28.329 28.738 -0.158 0.000 0.905 414 Q HN 0.615 nan 8.270 nan 0.000 0.420 415 A N 0.856 123.524 122.820 -0.255 0.000 1.858 415 A HA -0.139 4.182 4.320 0.001 0.000 0.216 415 A C 2.333 179.591 177.584 -0.544 0.000 1.190 415 A CA 1.744 53.530 52.037 -0.419 0.000 0.617 415 A CB -1.351 17.308 19.000 -0.570 0.000 0.827 415 A HN 0.507 nan 8.150 nan 0.000 0.443 416 G N -0.711 107.764 108.800 -0.542 0.000 2.475 416 G HA2 -0.028 3.933 3.960 0.001 0.000 0.220 416 G HA3 -0.028 3.933 3.960 0.001 0.000 0.220 416 G C 1.641 176.470 174.900 -0.120 0.000 1.125 416 G CA 1.606 46.581 45.100 -0.208 0.000 0.755 416 G HN 0.823 nan 8.290 nan 0.000 0.565 417 A N 0.158 122.893 122.820 -0.143 0.000 1.854 417 A HA 0.059 4.379 4.320 0.001 0.000 0.214 417 A C 2.525 180.030 177.584 -0.132 0.000 1.192 417 A CA 2.262 54.226 52.037 -0.122 0.000 0.611 417 A CB -0.920 18.013 19.000 -0.111 0.000 0.832 417 A HN 0.258 nan 8.150 nan 0.000 0.442 418 T N 0.636 115.107 114.554 -0.139 0.000 2.684 418 T HA -0.119 4.231 4.350 0.001 0.000 0.267 418 T C 2.210 176.850 174.700 -0.099 0.000 1.036 418 T CA 1.830 63.862 62.100 -0.113 0.000 1.148 418 T CB -0.552 68.248 68.868 -0.114 0.000 0.863 418 T HN 0.604 nan 8.240 nan 0.000 0.436 419 A N 2.499 125.258 122.820 -0.102 0.000 1.917 419 A HA -0.220 4.101 4.320 0.001 0.000 0.219 419 A C 2.272 179.806 177.584 -0.083 0.000 1.182 419 A CA 1.795 53.802 52.037 -0.051 0.000 0.633 419 A CB -0.635 18.379 19.000 0.024 0.000 0.819 419 A HN 0.447 nan 8.150 nan 0.000 0.448 420 N N -0.756 117.842 118.700 -0.171 0.000 2.135 420 N HA -0.137 4.604 4.740 0.001 0.000 0.186 420 N C 1.863 177.271 175.510 -0.171 0.000 1.027 420 N CA 1.519 54.384 53.050 -0.309 0.000 0.849 420 N CB -0.451 37.652 38.487 -0.640 0.000 1.002 420 N HN 0.466 nan 8.380 nan 0.000 0.425 421 R N 1.412 121.838 120.500 -0.122 0.000 2.120 421 R HA 0.006 4.347 4.340 0.001 0.000 0.234 421 R C 1.776 178.049 176.300 -0.046 0.000 1.123 421 R CA 0.894 56.953 56.100 -0.068 0.000 0.975 421 R CB -0.619 29.641 30.300 -0.066 0.000 0.866 421 R HN 0.029 nan 8.270 nan 0.000 0.446 422 V N 0.224 120.109 119.914 -0.048 0.000 2.407 422 V HA -0.029 4.092 4.120 0.001 0.000 0.245 422 V C 2.298 178.384 176.094 -0.014 0.000 1.041 422 V CA 1.583 63.866 62.300 -0.028 0.000 1.040 422 V CB -0.742 31.064 31.823 -0.027 0.000 0.671 422 V HN 0.487 nan 8.190 nan 0.000 0.455 423 A N 0.118 122.931 122.820 -0.012 0.000 1.940 423 A HA -0.212 4.109 4.320 0.001 0.000 0.219 423 A C 2.161 179.761 177.584 0.026 0.000 1.176 423 A CA 2.152 54.200 52.037 0.017 0.000 0.631 423 A CB -0.587 18.434 19.000 0.034 0.000 0.814 423 A HN 0.454 nan 8.150 nan 0.000 0.446 424 L N 0.039 121.273 121.223 0.018 0.000 1.989 424 L HA -0.174 4.167 4.340 0.001 0.000 0.211 424 L C 2.174 179.047 176.870 0.006 0.000 1.071 424 L CA 2.628 57.487 54.840 0.032 0.000 0.749 424 L CB -0.756 41.327 42.059 0.040 0.000 0.890 424 L HN 0.527 nan 8.230 nan 0.000 0.431 425 E N -0.446 119.752 120.200 -0.002 0.000 2.047 425 E HA -0.183 4.168 4.350 0.001 0.000 0.191 425 E C 2.188 178.781 176.600 -0.012 0.000 0.987 425 E CA 1.092 57.486 56.400 -0.008 0.000 0.799 425 E CB -0.372 29.323 29.700 -0.009 0.000 0.752 425 E HN 0.656 nan 8.360 nan 0.000 0.449 426 A N 0.882 123.699 122.820 -0.006 0.000 1.940 426 A HA -0.239 4.081 4.320 0.001 0.000 0.219 426 A C 2.086 179.664 177.584 -0.009 0.000 1.176 426 A CA 1.601 53.636 52.037 -0.004 0.000 0.631 426 A CB -0.381 18.621 19.000 0.003 0.000 0.814 426 A HN 0.179 nan 8.150 nan 0.000 0.446 427 M N 0.206 119.797 119.600 -0.015 0.000 2.123 427 M HA 0.001 4.482 4.480 0.001 0.000 0.263 427 M C 1.971 178.188 176.300 -0.138 0.000 1.069 427 M CA 1.769 57.041 55.300 -0.047 0.000 1.133 427 M CB -0.619 31.967 32.600 -0.023 0.000 1.356 427 M HN 0.592 nan 8.290 nan 0.000 0.415 428 I N -2.356 118.143 120.570 -0.117 0.000 2.761 428 I HA -0.113 4.058 4.170 0.001 0.000 0.261 428 I C 1.931 177.999 176.117 -0.082 0.000 1.198 428 I CA 0.777 61.992 61.300 -0.143 0.000 1.482 428 I CB -0.495 37.453 38.000 -0.087 0.000 1.100 428 I HN 0.255 nan 8.210 nan 0.000 0.445 429 L N 2.020 123.216 121.223 -0.046 0.000 2.017 429 L HA -0.136 4.205 4.340 0.001 0.000 0.208 429 L C 2.772 179.635 176.870 -0.012 0.000 1.073 429 L CA 2.455 57.284 54.840 -0.019 0.000 0.745 429 L CB -1.129 40.925 42.059 -0.009 0.000 0.894 429 L HN 0.444 nan 8.230 nan 0.000 0.432 430 A N 0.109 122.921 122.820 -0.014 0.000 1.902 430 A HA -0.258 4.063 4.320 0.001 0.000 0.217 430 A C 2.470 180.080 177.584 0.044 0.000 1.181 430 A CA 1.703 53.755 52.037 0.024 0.000 0.623 430 A CB -0.666 18.362 19.000 0.048 0.000 0.818 430 A HN 0.497 nan 8.150 nan 0.000 0.443 431 R N -0.258 120.206 120.500 -0.059 0.000 2.080 431 R HA -0.198 4.142 4.340 0.001 0.000 0.236 431 R C 1.786 178.112 176.300 0.044 0.000 1.137 431 R CA 2.014 58.090 56.100 -0.039 0.000 0.943 431 R CB -0.432 29.664 30.300 -0.341 0.000 0.846 431 R HN 0.508 nan 8.270 nan 0.000 0.431 432 N N 1.052 119.753 118.700 0.002 0.000 2.149 432 N HA -0.152 4.589 4.740 0.001 0.000 0.188 432 N C 0.986 176.516 175.510 0.032 0.000 1.019 432 N CA 1.289 54.351 53.050 0.019 0.000 0.857 432 N CB -0.166 38.325 38.487 0.007 0.000 0.997 432 N HN 0.409 nan 8.380 nan 0.000 0.426 433 E N 0.525 120.746 120.200 0.034 0.000 2.526 433 E HA -0.039 4.312 4.350 0.001 0.000 0.198 433 E C -0.142 176.486 176.600 0.048 0.000 1.091 433 E CA -0.137 56.284 56.400 0.035 0.000 0.880 433 E CB -0.193 29.526 29.700 0.031 0.000 0.873 433 E HN 0.214 nan 8.360 nan 0.000 0.527 434 N N 1.187 119.926 118.700 0.066 0.000 2.741 434 N HA -0.187 4.554 4.740 0.001 0.000 0.250 434 N C -0.919 174.638 175.510 0.078 0.000 1.115 434 N CA 0.731 53.825 53.050 0.073 0.000 0.724 434 N CB -0.794 37.721 38.487 0.047 0.000 1.090 434 N HN 0.214 nan 8.380 nan 0.000 0.558 435 R N 0.155 120.719 120.500 0.106 0.000 2.543 435 R HA 0.203 4.544 4.340 0.001 0.000 0.268 435 R C 0.174 176.537 176.300 0.106 0.000 1.067 435 R CA -0.559 55.597 56.100 0.093 0.000 1.142 435 R CB 0.431 30.787 30.300 0.095 0.000 1.110 435 R HN 0.054 nan 8.270 nan 0.000 0.549 436 D N 1.963 122.376 120.400 0.022 0.000 2.558 436 D HA -0.015 4.625 4.640 0.001 0.000 0.221 436 D C 0.853 177.101 176.300 -0.086 0.000 1.143 436 D CA -0.323 53.624 54.000 -0.088 0.000 1.010 436 D CB -0.080 40.665 40.800 -0.091 0.000 1.068 436 D HN 0.518 nan 8.370 nan 0.000 0.511 437 Y N 1.106 121.413 120.300 0.011 0.000 2.256 437 Y HA -0.132 4.419 4.550 0.001 0.000 0.288 437 Y C 1.934 177.863 175.900 0.049 0.000 1.155 437 Y CA 0.546 58.662 58.100 0.027 0.000 1.203 437 Y CB -0.627 37.861 38.460 0.047 0.000 0.980 437 Y HN 0.262 nan 8.280 nan 0.000 0.530 438 L N 0.121 121.073 121.223 -0.451 0.000 2.013 438 L HA -0.250 4.091 4.340 0.001 0.000 0.212 438 L C 2.167 179.019 176.870 -0.030 0.000 1.073 438 L CA 2.398 57.086 54.840 -0.253 0.000 0.753 438 L CB -0.529 41.179 42.059 -0.584 0.000 0.890 438 L HN 0.428 nan 8.230 nan 0.000 0.432 439 T N -1.028 113.464 114.554 -0.104 0.000 2.770 439 T HA -0.135 4.215 4.350 0.001 0.000 0.258 439 T C 1.452 176.130 174.700 -0.036 0.000 1.039 439 T CA 1.091 63.156 62.100 -0.058 0.000 1.143 439 T CB -0.088 68.734 68.868 -0.076 0.000 0.866 439 T HN 0.378 nan 8.240 nan 0.000 0.428 440 E N 0.800 120.984 120.200 -0.026 0.000 2.511 440 E HA 0.114 4.464 4.350 0.001 0.000 0.196 440 E C 2.104 178.674 176.600 -0.049 0.000 1.066 440 E CA -0.018 56.368 56.400 -0.023 0.000 0.871 440 E CB -0.195 29.509 29.700 0.005 0.000 0.863 440 E HN 0.487 nan 8.360 nan 0.000 0.520 441 G N 2.854 111.602 108.800 -0.087 0.000 2.672 441 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 441 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 441 G C -0.816 173.864 174.900 -0.368 0.000 1.238 441 G CA 0.766 45.690 45.100 -0.293 0.000 0.791 441 G HN 0.247 nan 8.290 nan 0.000 0.606 442 P HA -0.107 nan 4.420 nan 0.000 0.217 442 P C 1.847 179.082 177.300 -0.109 0.000 1.151 442 P CA 1.450 64.418 63.100 -0.220 0.000 0.849 442 P CB 0.063 31.675 31.700 -0.146 0.000 0.787 443 E N -0.805 119.342 120.200 -0.089 0.000 2.046 443 E HA -0.082 4.268 4.350 0.001 0.000 0.190 443 E C 2.126 178.707 176.600 -0.033 0.000 0.982 443 E CA 0.832 57.204 56.400 -0.047 0.000 0.800 443 E CB -0.775 28.904 29.700 -0.035 0.000 0.756 443 E HN 0.292 nan 8.360 nan 0.000 0.449 444 I N 1.018 121.570 120.570 -0.030 0.000 2.151 444 I HA -0.319 3.851 4.170 0.001 0.000 0.243 444 I C 2.463 178.577 176.117 -0.006 0.000 1.080 444 I CA 1.094 62.390 61.300 -0.006 0.000 1.339 444 I CB -0.368 37.642 38.000 0.016 0.000 1.039 444 I HN 0.066 nan 8.210 nan 0.000 0.409 445 L N -0.025 121.189 121.223 -0.015 0.000 2.005 445 L HA -0.201 4.140 4.340 0.001 0.000 0.207 445 L C 2.775 179.644 176.870 -0.002 0.000 1.072 445 L CA 1.306 56.147 54.840 0.002 0.000 0.744 445 L CB -0.621 41.446 42.059 0.012 0.000 0.895 445 L HN 0.152 nan 8.230 nan 0.000 0.433 446 R N 0.235 120.728 120.500 -0.012 0.000 2.117 446 R HA -0.256 4.085 4.340 0.001 0.000 0.243 446 R C 2.209 178.503 176.300 -0.010 0.000 1.143 446 R CA 1.836 57.929 56.100 -0.012 0.000 0.968 446 R CB -0.078 30.210 30.300 -0.019 0.000 0.863 446 R HN 0.271 nan 8.270 nan 0.000 0.444 447 E N -0.133 120.061 120.200 -0.009 0.000 2.015 447 E HA -0.107 4.243 4.350 0.001 0.000 0.191 447 E C 1.724 178.321 176.600 -0.005 0.000 0.991 447 E CA 1.764 58.160 56.400 -0.007 0.000 0.802 447 E CB -0.347 29.350 29.700 -0.005 0.000 0.759 447 E HN 0.382 nan 8.360 nan 0.000 0.447 448 A N 0.660 123.478 122.820 -0.002 0.000 2.019 448 A HA -0.045 4.276 4.320 0.001 0.000 0.219 448 A C 2.316 179.898 177.584 -0.003 0.000 1.164 448 A CA 1.811 53.847 52.037 -0.002 0.000 0.644 448 A CB -0.888 18.112 19.000 0.001 0.000 0.805 448 A HN 0.382 nan 8.150 nan 0.000 0.449 449 A N -0.457 122.362 122.820 -0.002 0.000 2.216 449 A HA -0.038 4.283 4.320 0.001 0.000 0.214 449 A C 1.909 179.489 177.584 -0.006 0.000 1.160 449 A CA 1.277 53.312 52.037 -0.002 0.000 0.725 449 A CB -0.333 18.667 19.000 -0.000 0.000 0.784 449 A HN 0.559 nan 8.150 nan 0.000 0.472 450 K N -1.014 119.382 120.400 -0.007 0.000 2.296 450 K HA -0.023 4.297 4.320 0.001 0.000 0.200 450 K C 1.109 177.704 176.600 -0.009 0.000 1.048 450 K CA 1.445 57.727 56.287 -0.009 0.000 0.966 450 K CB 0.018 32.513 32.500 -0.008 0.000 0.754 450 K HN 0.386 nan 8.250 nan 0.000 0.466 451 T N -0.439 114.110 114.554 -0.008 0.000 3.022 451 T HA 0.051 4.402 4.350 0.001 0.000 0.250 451 T C 0.162 174.855 174.700 -0.011 0.000 1.060 451 T CA 0.151 62.245 62.100 -0.009 0.000 1.013 451 T CB 0.257 69.120 68.868 -0.009 0.000 0.982 451 T HN 0.119 nan 8.240 nan 0.000 0.508 452 C N 2.320 121.614 119.300 -0.010 0.000 2.386 452 C HA 0.643 5.104 4.460 0.001 0.000 0.318 452 C C 2.042 177.028 174.990 -0.006 0.000 1.128 452 C CA -1.038 57.973 59.018 -0.012 0.000 1.438 452 C CB -0.539 27.192 27.740 -0.014 0.000 1.987 452 C HN 0.620 nan 8.230 nan 0.000 0.426 453 G N 2.996 111.793 108.800 -0.006 0.000 2.462 453 G HA2 -0.104 3.856 3.960 0.001 0.000 0.220 453 G HA3 -0.104 3.856 3.960 0.001 0.000 0.220 453 G C 1.614 176.529 174.900 0.025 0.000 1.121 453 G CA 1.198 46.299 45.100 0.002 0.000 0.758 453 G HN 0.955 nan 8.290 nan 0.000 0.559 454 A N 0.592 123.423 122.820 0.017 0.000 1.858 454 A HA 0.034 4.354 4.320 0.001 0.000 0.216 454 A C 2.332 179.983 177.584 0.111 0.000 1.190 454 A CA 1.694 53.757 52.037 0.043 0.000 0.617 454 A CB -0.507 18.450 19.000 -0.072 0.000 0.827 454 A HN 0.464 nan 8.150 nan 0.000 0.443 455 L N -0.120 121.128 121.223 0.042 0.000 2.093 455 L HA -0.089 4.252 4.340 0.001 0.000 0.208 455 L C 2.401 179.290 176.870 0.032 0.000 1.085 455 L CA 2.272 57.138 54.840 0.043 0.000 0.755 455 L CB -0.709 41.361 42.059 0.018 0.000 0.904 455 L HN 0.480 nan 8.230 nan 0.000 0.435 456 R N -1.156 119.353 120.500 0.014 0.000 2.094 456 R HA -0.188 4.153 4.340 0.001 0.000 0.239 456 R C 2.028 178.302 176.300 -0.043 0.000 1.137 456 R CA 2.298 58.391 56.100 -0.011 0.000 0.943 456 R CB -0.517 29.774 30.300 -0.014 0.000 0.850 456 R HN 0.416 nan 8.270 nan 0.000 0.433 457 T N 0.514 115.040 114.554 -0.046 0.000 2.746 457 T HA -0.090 4.261 4.350 0.001 0.000 0.267 457 T C 1.785 176.319 174.700 -0.277 0.000 1.039 457 T CA 1.260 63.266 62.100 -0.157 0.000 1.142 457 T CB -0.296 68.470 68.868 -0.170 0.000 0.866 457 T HN 0.478 nan 8.240 nan 0.000 0.444 458 A N 1.257 123.975 122.820 -0.171 0.000 1.940 458 A HA -0.027 4.293 4.320 0.001 0.000 0.219 458 A C 2.255 179.752 177.584 -0.145 0.000 1.176 458 A CA 1.245 53.166 52.037 -0.193 0.000 0.631 458 A CB -0.810 18.253 19.000 0.106 0.000 0.814 458 A HN 0.503 nan 8.150 nan 0.000 0.446 459 L N -0.621 120.565 121.223 -0.061 0.000 2.156 459 L HA -0.122 4.219 4.340 0.001 0.000 0.208 459 L C 1.612 178.431 176.870 -0.085 0.000 1.095 459 L CA 1.164 55.994 54.840 -0.016 0.000 0.770 459 L CB -0.542 41.522 42.059 0.010 0.000 0.914 459 L HN 0.311 nan 8.230 nan 0.000 0.439 460 D N -0.104 120.205 120.400 -0.152 0.000 2.277 460 D HA -0.077 4.564 4.640 0.001 0.000 0.208 460 D C 2.308 178.456 176.300 -0.254 0.000 0.962 460 D CA 0.714 54.615 54.000 -0.165 0.000 0.865 460 D CB 0.256 40.964 40.800 -0.154 0.000 0.939 460 D HN 0.294 nan 8.370 nan 0.000 0.510 461 L N -0.530 120.429 121.223 -0.440 0.000 2.049 461 L HA -0.046 4.295 4.340 0.001 0.000 0.203 461 L C 0.779 177.281 176.870 -0.614 0.000 1.074 461 L CA 0.869 55.281 54.840 -0.713 0.000 0.749 461 L CB 0.139 41.380 42.059 -1.363 0.000 0.907 461 L HN 0.110 nan 8.230 nan 0.000 0.439 462 W N 0.082 121.259 121.300 -0.206 0.000 1.931 462 W HA 0.246 4.906 4.660 0.001 0.000 0.346 462 W C 1.276 177.608 176.519 -0.311 0.000 0.775 462 W CA -0.528 56.612 57.345 -0.342 0.000 2.738 462 W CB -0.175 28.904 29.460 -0.635 0.000 1.908 462 W HN 0.174 nan 8.180 nan 0.000 0.665 463 K N 0.473 120.866 120.400 -0.010 0.000 2.186 463 K HA -0.089 4.232 4.320 0.001 0.000 0.202 463 K C 0.864 177.497 176.600 0.055 0.000 1.052 463 K CA 1.342 57.653 56.287 0.040 0.000 0.965 463 K CB 0.432 32.933 32.500 0.002 0.000 0.746 463 K HN -0.131 nan 8.250 nan 0.000 0.457 464 D N 0.566 120.979 120.400 0.023 0.000 2.301 464 D HA 0.009 4.650 4.640 0.001 0.000 0.206 464 D C 0.391 176.689 176.300 -0.003 0.000 0.979 464 D CA 0.158 54.165 54.000 0.011 0.000 0.874 464 D CB 0.197 40.992 40.800 -0.007 0.000 0.968 464 D HN 0.078 nan 8.370 nan 0.000 0.510 465 I N 1.635 122.206 120.570 0.001 0.000 2.828 465 I HA 0.019 4.190 4.170 0.001 0.000 0.292 465 I C 0.891 176.942 176.117 -0.109 0.000 1.206 465 I CA 0.949 62.200 61.300 -0.083 0.000 1.420 465 I CB -0.538 37.435 38.000 -0.046 0.000 1.368 465 I HN -0.128 nan 8.210 nan 0.000 0.556 466 T N 6.673 121.002 114.554 -0.376 0.000 2.821 466 T HA 0.661 5.012 4.350 0.001 0.000 0.306 466 T C -1.339 172.963 174.700 -0.663 0.000 1.313 466 T CA -0.405 61.493 62.100 -0.338 0.000 1.012 466 T CB 0.965 69.766 68.868 -0.111 0.000 1.298 466 T HN 0.162 nan 8.240 nan 0.000 0.502 467 F N 2.632 122.630 119.950 0.080 0.000 2.809 467 F HA 0.457 4.985 4.527 0.001 0.000 0.369 467 F C -0.153 175.679 175.800 0.054 0.000 1.225 467 F CA -0.930 57.147 58.000 0.127 0.000 1.201 467 F CB 0.655 39.772 39.000 0.196 0.000 1.527 467 F HN 0.365 nan 8.300 nan 0.000 0.565 468 N N 2.565 121.215 118.700 -0.084 0.000 2.546 468 N HA 0.462 5.202 4.740 0.001 0.000 0.238 468 N C -1.378 173.918 175.510 -0.357 0.000 0.984 468 N CA -0.439 52.535 53.050 -0.127 0.000 0.935 468 N CB 0.851 39.264 38.487 -0.123 0.000 1.122 468 N HN 0.296 nan 8.380 nan 0.000 0.510 469 Y N -0.628 119.713 120.300 0.067 0.000 2.605 469 Y HA 0.460 5.010 4.550 0.001 0.000 0.343 469 Y C 0.471 176.390 175.900 0.031 0.000 1.036 469 Y CA -1.126 57.004 58.100 0.049 0.000 1.065 469 Y CB 1.362 39.854 38.460 0.053 0.000 1.288 469 Y HN 0.144 nan 8.280 nan 0.000 0.481 470 T N 1.510 116.178 114.554 0.191 0.000 2.870 470 T HA 0.178 4.529 4.350 0.001 0.000 0.300 470 T C 0.074 174.831 174.700 0.095 0.000 0.989 470 T CA -0.360 61.805 62.100 0.107 0.000 1.139 470 T CB 0.256 69.172 68.868 0.081 0.000 0.920 470 T HN 0.542 nan 8.240 nan 0.000 0.537 471 S N 2.084 117.822 115.700 0.064 0.000 2.579 471 S HA 0.157 4.627 4.470 0.001 0.000 0.275 471 S C 1.808 176.436 174.600 0.046 0.000 1.345 471 S CA -0.476 57.752 58.200 0.048 0.000 1.031 471 S CB 0.898 64.115 63.200 0.030 0.000 0.892 471 S HN 0.936 nan 8.310 nan 0.000 0.529 472 T N -1.588 112.992 114.554 0.043 0.000 3.046 472 T HA 0.087 4.437 4.350 0.001 0.000 0.242 472 T C 0.325 175.062 174.700 0.062 0.000 1.018 472 T CA 0.212 62.340 62.100 0.047 0.000 1.131 472 T CB -0.226 68.665 68.868 0.038 0.000 0.904 472 T HN 0.482 nan 8.240 nan 0.000 0.459 473 D N 2.527 122.970 120.400 0.071 0.000 2.500 473 D HA 0.358 4.999 4.640 0.001 0.000 0.219 473 D C -0.375 175.973 176.300 0.079 0.000 1.137 473 D CA -0.103 53.956 54.000 0.098 0.000 0.946 473 D CB 0.393 41.275 40.800 0.136 0.000 1.022 473 D HN 0.296 nan 8.370 nan 0.000 0.518 474 T N 0.653 115.251 114.554 0.074 0.000 2.910 474 T HA 0.445 4.796 4.350 0.001 0.000 0.279 474 T C 0.051 174.800 174.700 0.082 0.000 0.989 474 T CA -0.804 61.329 62.100 0.055 0.000 0.968 474 T CB 1.418 70.311 68.868 0.041 0.000 1.135 474 T HN 0.189 nan 8.240 nan 0.000 0.562 475 S N -0.667 115.074 115.700 0.069 0.000 2.687 475 S HA 0.267 4.737 4.470 0.001 0.000 0.283 475 S C 0.005 174.666 174.600 0.101 0.000 1.170 475 S CA -0.660 57.608 58.200 0.113 0.000 1.008 475 S CB 0.438 63.691 63.200 0.088 0.000 1.026 475 S HN 0.628 nan 8.310 nan 0.000 0.541 476 D N 1.210 121.697 120.400 0.145 0.000 2.398 476 D HA 0.166 4.806 4.640 0.001 0.000 0.210 476 D C -0.861 175.180 176.300 -0.433 0.000 1.094 476 D CA 0.498 54.423 54.000 -0.125 0.000 0.839 476 D CB 0.257 40.977 40.800 -0.134 0.000 0.963 476 D HN 0.436 nan 8.370 nan 0.000 0.506 477 F N 1.476 121.443 119.950 0.028 0.000 2.622 477 F HA 0.187 4.715 4.527 0.001 0.000 0.338 477 F C 0.337 176.122 175.800 -0.024 0.000 1.334 477 F CA -1.040 56.957 58.000 -0.005 0.000 1.179 477 F CB 0.609 39.578 39.000 -0.051 0.000 1.471 477 F HN -0.325 nan 8.300 nan 0.000 0.576 478 V N 0.000 119.970 119.914 0.093 0.000 2.409 478 V HA 0.000 4.121 4.120 0.001 0.000 0.244 478 V CA 0.000 62.334 62.300 0.057 0.000 1.235 478 V CB 0.000 31.842 31.823 0.031 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556