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 1szm_1_B DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPXXXXXXX XXXXXXXEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.640 174.600 0.066 0.000 1.055 14 S CA 0.000 58.227 58.200 0.045 0.000 1.107 14 S CB 0.000 63.216 63.200 0.027 0.000 0.593 15 V N 2.382 122.324 119.914 0.047 0.000 2.515 15 V HA -0.085 4.038 4.120 0.005 0.000 0.250 15 V C 2.824 179.002 176.094 0.139 0.000 1.058 15 V CA 2.598 64.947 62.300 0.081 0.000 1.064 15 V CB -0.497 31.343 31.823 0.028 0.000 0.675 15 V HN 0.614 nan 8.190 nan 0.000 0.461 16 K N -0.469 119.980 120.400 0.082 0.000 2.076 16 K HA -0.145 4.178 4.320 0.005 0.000 0.204 16 K C 2.147 178.787 176.600 0.067 0.000 1.051 16 K CA 1.490 57.813 56.287 0.061 0.000 0.949 16 K CB -0.904 31.614 32.500 0.030 0.000 0.726 16 K HN 0.432 nan 8.250 nan 0.000 0.443 17 E N -0.310 119.938 120.200 0.079 0.000 2.153 17 E HA -0.107 4.245 4.350 0.005 0.000 0.194 17 E C 1.760 178.432 176.600 0.120 0.000 0.988 17 E CA 1.461 57.909 56.400 0.080 0.000 0.811 17 E CB -0.538 29.206 29.700 0.073 0.000 0.746 17 E HN 0.696 nan 8.360 nan 0.000 0.466 18 F N -0.116 119.843 119.950 0.016 0.000 2.234 18 F HA 0.153 4.683 4.527 0.004 0.000 0.296 18 F C 1.887 177.725 175.800 0.063 0.000 1.089 18 F CA 1.076 59.095 58.000 0.032 0.000 1.343 18 F CB -0.286 38.716 39.000 0.003 0.000 1.040 18 F HN 0.177 nan 8.300 nan 0.000 0.498 19 L N 0.179 121.366 121.223 -0.061 0.000 2.376 19 L HA 0.061 4.403 4.340 0.005 0.000 0.219 19 L C 2.381 179.178 176.870 -0.122 0.000 1.133 19 L CA 1.272 56.028 54.840 -0.139 0.000 0.816 19 L CB -0.858 41.207 42.059 0.010 0.000 0.933 19 L HN 0.265 nan 8.230 nan 0.000 0.449 20 A N -0.494 122.285 122.820 -0.069 0.000 1.903 20 A HA -0.064 4.259 4.320 0.005 0.000 0.213 20 A C 2.581 180.134 177.584 -0.052 0.000 1.185 20 A CA 1.552 53.563 52.037 -0.043 0.000 0.628 20 A CB -0.587 18.408 19.000 -0.007 0.000 0.830 20 A HN 0.288 nan 8.150 nan 0.000 0.446 21 K N -0.249 120.112 120.400 -0.065 0.000 2.026 21 K HA 0.174 4.496 4.320 0.005 0.000 0.208 21 K C 2.388 178.948 176.600 -0.067 0.000 1.048 21 K CA 1.904 58.163 56.287 -0.046 0.000 0.929 21 K CB -1.515 30.974 32.500 -0.018 0.000 0.713 21 K HN 0.921 nan 8.250 nan 0.000 0.439 22 A N 1.022 123.737 122.820 -0.176 0.000 1.986 22 A HA -0.204 4.119 4.320 0.005 0.000 0.220 22 A C 2.314 179.892 177.584 -0.010 0.000 1.171 22 A CA 2.208 54.177 52.037 -0.112 0.000 0.640 22 A CB -0.381 18.488 19.000 -0.218 0.000 0.811 22 A HN 0.598 nan 8.150 nan 0.000 0.451 23 K N -0.391 119.979 120.400 -0.050 0.000 2.097 23 K HA -0.159 4.164 4.320 0.005 0.000 0.205 23 K C 1.856 178.503 176.600 0.078 0.000 1.050 23 K CA 1.587 57.873 56.287 -0.003 0.000 0.938 23 K CB -0.107 32.363 32.500 -0.050 0.000 0.718 23 K HN 0.656 nan 8.250 nan 0.000 0.442 24 E N 0.470 120.697 120.200 0.044 0.000 2.107 24 E HA -0.154 4.199 4.350 0.005 0.000 0.191 24 E C 1.580 178.216 176.600 0.059 0.000 0.982 24 E CA 1.157 57.586 56.400 0.048 0.000 0.809 24 E CB 0.017 29.734 29.700 0.029 0.000 0.756 24 E HN 0.273 nan 8.360 nan 0.000 0.459 25 D N 0.572 121.014 120.400 0.069 0.000 2.092 25 D HA -0.188 4.455 4.640 0.005 0.000 0.193 25 D C 1.599 177.967 176.300 0.113 0.000 0.994 25 D CA 0.886 54.935 54.000 0.082 0.000 0.828 25 D CB -0.389 40.465 40.800 0.091 0.000 0.963 25 D HN 0.111 nan 8.370 nan 0.000 0.450 26 F N 1.017 120.977 119.950 0.017 0.000 2.126 26 F HA -0.122 4.408 4.527 0.005 0.000 0.299 26 F C 2.073 177.919 175.800 0.076 0.000 1.096 26 F CA 1.177 59.190 58.000 0.022 0.000 1.255 26 F CB -0.257 38.693 39.000 -0.082 0.000 0.997 26 F HN -0.083 nan 8.300 nan 0.000 0.479 27 L N -0.044 121.157 121.223 -0.037 0.000 2.044 27 L HA -0.213 4.130 4.340 0.005 0.000 0.205 27 L C 2.776 179.621 176.870 -0.042 0.000 1.075 27 L CA 1.681 56.485 54.840 -0.060 0.000 0.747 27 L CB -0.873 41.225 42.059 0.065 0.000 0.903 27 L HN 0.074 nan 8.230 nan 0.000 0.435 28 K N 0.585 120.974 120.400 -0.020 0.000 2.020 28 K HA -0.231 4.092 4.320 0.005 0.000 0.212 28 K C 2.020 178.593 176.600 -0.046 0.000 1.050 28 K CA 1.771 58.047 56.287 -0.018 0.000 0.929 28 K CB -0.302 32.197 32.500 -0.001 0.000 0.714 28 K HN 0.382 nan 8.250 nan 0.000 0.443 29 K N -1.232 119.130 120.400 -0.063 0.000 2.155 29 K HA -0.067 4.255 4.320 0.005 0.000 0.203 29 K C 2.122 178.654 176.600 -0.114 0.000 1.052 29 K CA 1.323 57.565 56.287 -0.074 0.000 0.948 29 K CB -0.286 32.189 32.500 -0.042 0.000 0.728 29 K HN 0.592 nan 8.250 nan 0.000 0.448 30 W N 2.293 123.320 121.300 -0.454 0.000 2.379 30 W HA -0.185 4.478 4.660 0.005 0.000 0.307 30 W C 0.839 177.203 176.519 -0.259 0.000 1.200 30 W CA 1.476 58.513 57.345 -0.514 0.000 1.297 30 W CB 0.174 29.089 29.460 -0.909 0.000 1.140 30 W HN 0.058 nan 8.180 nan 0.000 0.507 31 E N -0.367 119.708 120.200 -0.208 0.000 2.442 31 E HA -0.096 4.256 4.350 0.005 0.000 0.195 31 E C 0.218 176.699 176.600 -0.199 0.000 1.030 31 E CA 0.250 56.501 56.400 -0.249 0.000 0.869 31 E CB -0.051 29.606 29.700 -0.073 0.000 0.857 31 E HN -0.058 nan 8.360 nan 0.000 0.505 32 N N 1.050 119.653 118.700 -0.160 0.000 2.791 32 N HA 0.173 4.916 4.740 0.005 0.000 0.265 32 N C -2.889 172.550 175.510 -0.118 0.000 1.580 32 N CA -1.988 50.990 53.050 -0.119 0.000 0.809 32 N CB 0.725 39.169 38.487 -0.071 0.000 1.178 32 N HN -0.154 nan 8.380 nan 0.000 0.499 33 P HA 0.224 nan 4.420 nan 0.000 0.271 33 P C -0.728 176.516 177.300 -0.094 0.000 1.216 33 P CA -0.385 62.630 63.100 -0.142 0.000 0.776 33 P CB 0.760 32.341 31.700 -0.199 0.000 0.881 34 A N 3.330 126.108 122.820 -0.071 0.000 2.409 34 A HA 0.278 4.600 4.320 0.005 0.000 0.262 34 A C -0.012 177.549 177.584 -0.038 0.000 1.113 34 A CA -0.050 51.967 52.037 -0.034 0.000 0.790 34 A CB -0.129 18.865 19.000 -0.010 0.000 1.046 34 A HN 0.560 nan 8.150 nan 0.000 0.496 35 Q N 1.037 120.839 119.800 0.003 0.000 2.351 35 Q HA 0.345 4.687 4.340 0.005 0.000 0.273 35 Q C -0.720 175.349 176.000 0.114 0.000 1.077 35 Q CA -1.219 54.607 55.803 0.038 0.000 0.843 35 Q CB 1.253 30.018 28.738 0.045 0.000 1.367 35 Q HN 0.767 nan 8.270 nan 0.000 0.449 36 N N 0.769 119.587 118.700 0.197 0.000 2.666 36 N HA -0.167 4.576 4.740 0.005 0.000 0.274 36 N C -0.244 175.401 175.510 0.225 0.000 1.043 36 N CA 0.885 54.094 53.050 0.265 0.000 0.782 36 N CB -0.752 37.859 38.487 0.206 0.000 0.912 36 N HN 0.596 nan 8.380 nan 0.000 0.556 37 T N -1.735 112.991 114.554 0.287 0.000 3.044 37 T HA 0.492 4.844 4.350 0.005 0.000 0.250 37 T C 0.685 175.567 174.700 0.304 0.000 1.081 37 T CA 0.858 63.131 62.100 0.287 0.000 1.040 37 T CB 0.283 69.331 68.868 0.300 0.000 0.962 37 T HN 0.627 nan 8.240 nan 0.000 0.506 38 A N 0.891 123.827 122.820 0.193 0.000 2.534 38 A HA 0.749 5.072 4.320 0.005 0.000 0.300 38 A C -1.580 175.652 177.584 -0.586 0.000 1.223 38 A CA -0.891 51.023 52.037 -0.205 0.000 0.666 38 A CB 1.063 19.910 19.000 -0.255 0.000 1.316 38 A HN 0.479 nan 8.150 nan 0.000 0.468 39 H N -1.334 117.160 119.070 -0.961 0.000 3.046 39 H HA 0.445 5.004 4.556 0.005 0.000 0.361 39 H C 0.060 174.835 175.328 -0.921 0.000 1.235 39 H CA -0.563 54.757 56.048 -1.213 0.000 1.146 39 H CB 0.852 30.288 29.762 -0.544 0.000 1.859 39 H HN 0.629 nan 8.280 nan 0.000 0.548 40 L N 1.542 122.398 121.223 -0.612 0.000 2.051 40 L HA -0.240 4.103 4.340 0.005 0.000 0.214 40 L C 1.694 178.524 176.870 -0.067 0.000 1.076 40 L CA 2.733 57.480 54.840 -0.156 0.000 0.758 40 L CB -0.804 41.202 42.059 -0.089 0.000 0.890 40 L HN 0.847 nan 8.230 nan 0.000 0.433 41 D N -1.826 118.504 120.400 -0.116 0.000 2.363 41 D HA -0.166 4.477 4.640 0.005 0.000 0.226 41 D C 1.492 177.621 176.300 -0.285 0.000 1.020 41 D CA 0.558 54.489 54.000 -0.115 0.000 0.892 41 D CB -0.529 40.246 40.800 -0.042 0.000 0.900 41 D HN 0.592 nan 8.370 nan 0.000 0.531 42 Q N -0.673 118.767 119.800 -0.600 0.000 2.444 42 Q HA 0.139 4.482 4.340 0.005 0.000 0.206 42 Q C -0.482 174.792 176.000 -1.210 0.000 0.948 42 Q CA 0.206 55.407 55.803 -1.004 0.000 0.946 42 Q CB 0.059 27.873 28.738 -1.539 0.000 1.027 42 Q HN 0.303 nan 8.270 nan 0.000 0.513 43 F N 0.943 120.659 119.950 -0.390 0.000 2.493 43 F HA 0.249 4.779 4.527 0.005 0.000 0.329 43 F C 0.201 175.915 175.800 -0.143 0.000 1.126 43 F CA -1.204 56.641 58.000 -0.259 0.000 0.937 43 F CB 1.436 40.327 39.000 -0.183 0.000 1.146 43 F HN -0.125 nan 8.300 nan 0.000 0.442 44 E N 4.256 124.475 120.200 0.032 0.000 2.223 44 E HA 0.164 4.517 4.350 0.005 0.000 0.282 44 E C -0.074 176.570 176.600 0.073 0.000 1.046 44 E CA -0.667 55.751 56.400 0.030 0.000 0.857 44 E CB 0.734 30.430 29.700 -0.006 0.000 1.055 44 E HN 0.691 nan 8.360 nan 0.000 0.409 45 R N 4.423 124.963 120.500 0.067 0.000 2.490 45 R HA 0.171 4.514 4.340 0.005 0.000 0.280 45 R C 0.192 176.526 176.300 0.057 0.000 1.077 45 R CA 0.095 56.236 56.100 0.068 0.000 1.065 45 R CB 0.629 30.966 30.300 0.063 0.000 1.003 45 R HN 0.689 nan 8.270 nan 0.000 0.470 46 I N 1.953 122.559 120.570 0.061 0.000 3.570 46 I HA 0.156 4.328 4.170 0.005 0.000 0.270 46 I C 0.066 176.209 176.117 0.044 0.000 1.162 46 I CA 0.002 61.335 61.300 0.055 0.000 1.413 46 I CB 0.285 38.329 38.000 0.073 0.000 1.437 46 I HN 0.697 nan 8.210 nan 0.000 0.457 47 K N 0.132 120.558 120.400 0.044 0.000 2.579 47 K HA 0.367 4.690 4.320 0.005 0.000 0.284 47 K C -1.184 175.446 176.600 0.051 0.000 0.990 47 K CA -0.672 55.641 56.287 0.043 0.000 0.880 47 K CB 1.584 34.107 32.500 0.039 0.000 1.488 47 K HN -0.284 nan 8.250 nan 0.000 0.425 48 T N 2.553 117.137 114.554 0.049 0.000 2.779 48 T HA 0.185 4.538 4.350 0.005 0.000 0.296 48 T C 1.199 175.934 174.700 0.059 0.000 0.938 48 T CA -0.384 61.748 62.100 0.053 0.000 1.119 48 T CB 0.252 69.146 68.868 0.044 0.000 0.891 48 T HN 0.470 nan 8.240 nan 0.000 0.526 49 L N 2.529 123.796 121.223 0.073 0.000 2.313 49 L HA 0.302 4.645 4.340 0.005 0.000 0.214 49 L C 1.537 178.448 176.870 0.068 0.000 1.119 49 L CA 0.299 55.191 54.840 0.086 0.000 0.809 49 L CB -0.380 41.752 42.059 0.121 0.000 0.933 49 L HN 0.909 nan 8.230 nan 0.000 0.449 50 G N -1.243 107.590 108.800 0.055 0.000 2.350 50 G HA2 0.101 4.064 3.960 0.005 0.000 0.276 50 G HA3 0.101 4.064 3.960 0.005 0.000 0.276 50 G C -1.295 173.624 174.900 0.032 0.000 1.313 50 G CA -0.160 44.965 45.100 0.041 0.000 0.903 50 G HN -0.191 nan 8.290 nan 0.000 0.490 51 T N -0.906 113.659 114.554 0.019 0.000 2.886 51 T HA 0.736 5.088 4.350 0.005 0.000 0.292 51 T C 0.508 175.201 174.700 -0.012 0.000 1.012 51 T CA 0.918 63.020 62.100 0.004 0.000 0.982 51 T CB 1.125 69.991 68.868 -0.003 0.000 1.018 51 T HN 1.710 nan 8.240 nan 0.000 0.451 52 G N 1.126 109.912 108.800 -0.023 0.000 2.753 52 G HA2 0.462 4.425 3.960 0.005 0.000 0.285 52 G HA3 0.462 4.425 3.960 0.005 0.000 0.285 52 G C 1.218 176.035 174.900 -0.139 0.000 1.344 52 G CA -0.020 45.049 45.100 -0.053 0.000 1.050 52 G HN 0.846 nan 8.290 nan 0.000 0.532 53 S N -0.874 114.661 115.700 -0.276 0.000 2.382 53 S HA -0.081 4.392 4.470 0.005 0.000 0.228 53 S C 1.101 175.317 174.600 -0.640 0.000 1.027 53 S CA 1.303 59.158 58.200 -0.574 0.000 0.991 53 S CB -0.279 62.360 63.200 -0.935 0.000 0.823 53 S HN 0.363 nan 8.310 nan 0.000 0.469 54 F N 1.652 121.579 119.950 -0.038 0.000 2.735 54 F HA 0.632 5.161 4.527 0.004 0.000 0.308 54 F C 1.115 176.864 175.800 -0.086 0.000 1.112 54 F CA -0.202 57.761 58.000 -0.062 0.000 1.235 54 F CB 0.907 39.855 39.000 -0.088 0.000 1.027 54 F HN 0.492 nan 8.300 nan 0.000 0.528 55 G N 0.662 109.490 108.800 0.047 0.000 2.359 55 G HA2 0.221 4.184 3.960 0.005 0.000 0.293 55 G HA3 0.221 4.184 3.960 0.005 0.000 0.293 55 G C -1.262 173.639 174.900 0.000 0.000 1.300 55 G CA -1.418 43.686 45.100 0.007 0.000 0.888 55 G HN 0.101 nan 8.290 nan 0.000 0.541 56 R N -0.828 119.673 120.500 0.001 0.000 2.577 56 R HA 0.725 5.067 4.340 0.005 0.000 0.269 56 R C -0.734 175.581 176.300 0.026 0.000 1.084 56 R CA -0.542 55.568 56.100 0.016 0.000 1.163 56 R CB 1.199 31.513 30.300 0.024 0.000 1.100 56 R HN 0.433 nan 8.270 nan 0.000 0.547 57 V N 2.567 122.507 119.914 0.043 0.000 2.448 57 V HA 0.400 4.522 4.120 0.005 0.000 0.295 57 V C 0.026 176.165 176.094 0.075 0.000 1.025 57 V CA -0.649 61.689 62.300 0.063 0.000 0.859 57 V CB 1.421 33.290 31.823 0.077 0.000 0.988 57 V HN 0.679 nan 8.190 nan 0.000 0.431 58 M N 5.041 124.689 119.600 0.080 0.000 2.464 58 M HA 0.532 5.015 4.480 0.005 0.000 0.308 58 M C -1.004 175.350 176.300 0.090 0.000 1.127 58 M CA -0.964 54.383 55.300 0.079 0.000 0.913 58 M CB 2.341 34.981 32.600 0.068 0.000 1.689 58 M HN 0.426 nan 8.290 nan 0.000 0.445 59 L N 4.325 125.594 121.223 0.076 0.000 2.418 59 L HA 0.431 4.774 4.340 0.005 0.000 0.274 59 L C -0.616 176.298 176.870 0.072 0.000 1.135 59 L CA 0.009 54.873 54.840 0.040 0.000 0.870 59 L CB 0.440 42.477 42.059 -0.038 0.000 1.154 59 L HN 0.567 nan 8.230 nan 0.000 0.462 60 V N 2.463 122.444 119.914 0.112 0.000 2.960 60 V HA 0.644 4.767 4.120 0.005 0.000 0.315 60 V C -0.552 175.626 176.094 0.140 0.000 1.087 60 V CA -1.092 61.297 62.300 0.148 0.000 0.982 60 V CB 1.737 33.656 31.823 0.159 0.000 1.039 60 V HN 0.794 nan 8.190 nan 0.000 0.437 61 K N 1.555 121.978 120.400 0.039 0.000 2.307 61 K HA 0.399 4.722 4.320 0.005 0.000 0.263 61 K C -0.710 175.939 176.600 0.082 0.000 0.973 61 K CA -0.657 55.510 56.287 -0.200 0.000 0.846 61 K CB 0.961 33.217 32.500 -0.408 0.000 1.100 61 K HN 1.082 nan 8.250 nan 0.000 0.438 62 H N 4.367 123.502 119.070 0.109 0.000 2.929 62 H HA 0.010 4.569 4.556 0.005 0.000 0.317 62 H C 1.074 176.287 175.328 -0.191 0.000 1.031 62 H CA 0.405 56.377 56.048 -0.126 0.000 1.466 62 H CB 0.702 30.471 29.762 0.011 0.000 1.482 62 H HN 0.590 nan 8.280 nan 0.000 0.561 63 M N 3.359 122.834 119.600 -0.207 0.000 2.595 63 M HA -0.034 4.449 4.480 0.005 0.000 0.248 63 M C 0.906 177.195 176.300 -0.020 0.000 1.119 63 M CA 1.084 56.313 55.300 -0.118 0.000 1.079 63 M CB 0.231 32.701 32.600 -0.216 0.000 1.472 63 M HN 0.749 nan 8.290 nan 0.000 0.501 64 E N -1.040 119.238 120.200 0.129 0.000 2.389 64 E HA 0.019 4.371 4.350 0.005 0.000 0.199 64 E C 1.476 178.082 176.600 0.009 0.000 0.978 64 E CA 0.568 57.000 56.400 0.053 0.000 0.912 64 E CB 0.632 30.364 29.700 0.053 0.000 0.907 64 E HN 0.180 nan 8.360 nan 0.000 0.494 65 T N -1.701 112.861 114.554 0.014 0.000 2.955 65 T HA 0.188 4.541 4.350 0.005 0.000 0.251 65 T C 1.235 175.941 174.700 0.009 0.000 1.002 65 T CA 0.762 62.834 62.100 -0.048 0.000 0.970 65 T CB 0.588 69.332 68.868 -0.205 0.000 1.091 65 T HN 0.333 nan 8.240 nan 0.000 0.495 66 G N 1.965 110.780 108.800 0.026 0.000 2.212 66 G HA2 -0.258 3.705 3.960 0.005 0.000 0.266 66 G HA3 -0.258 3.705 3.960 0.005 0.000 0.266 66 G C 0.032 174.925 174.900 -0.012 0.000 0.978 66 G CA 0.270 45.372 45.100 0.004 0.000 0.632 66 G HN 0.591 nan 8.290 nan 0.000 0.537 67 N N 0.744 119.467 118.700 0.038 0.000 2.503 67 N HA 0.428 5.171 4.740 0.005 0.000 0.267 67 N C -0.094 175.311 175.510 -0.176 0.000 1.214 67 N CA -0.303 52.735 53.050 -0.019 0.000 0.959 67 N CB 0.358 38.828 38.487 -0.029 0.000 1.142 67 N HN 0.385 nan 8.380 nan 0.000 0.455 68 H N 0.979 119.875 119.070 -0.290 0.000 2.499 68 H HA 0.356 4.915 4.556 0.005 0.000 0.340 68 H C -0.900 174.131 175.328 -0.495 0.000 1.148 68 H CA -0.164 55.738 56.048 -0.243 0.000 1.215 68 H CB 1.080 30.707 29.762 -0.225 0.000 1.529 68 H HN 0.517 nan 8.280 nan 0.000 0.510 69 Y N -0.852 119.602 120.300 0.256 0.000 2.625 69 Y HA 0.443 4.995 4.550 0.005 0.000 0.338 69 Y C -0.457 175.567 175.900 0.207 0.000 1.123 69 Y CA -1.136 57.125 58.100 0.268 0.000 1.046 69 Y CB 1.651 40.279 38.460 0.280 0.000 1.299 69 Y HN 0.691 nan 8.280 nan 0.000 0.464 70 A N 2.392 125.455 122.820 0.405 0.000 2.256 70 A HA 0.592 4.915 4.320 0.005 0.000 0.317 70 A C -0.716 176.982 177.584 0.189 0.000 1.318 70 A CA -0.587 51.620 52.037 0.284 0.000 0.894 70 A CB 0.138 19.321 19.000 0.305 0.000 1.165 70 A HN 0.795 nan 8.150 nan 0.000 0.525 71 M N 4.190 123.853 119.600 0.105 0.000 2.105 71 M HA 0.271 4.754 4.480 0.005 0.000 0.350 71 M C -0.541 175.794 176.300 0.058 0.000 1.308 71 M CA -0.077 55.243 55.300 0.032 0.000 1.108 71 M CB 0.346 32.905 32.600 -0.069 0.000 1.622 71 M HN 0.522 nan 8.290 nan 0.000 0.468 72 K N 6.893 127.325 120.400 0.053 0.000 2.227 72 K HA 0.478 4.801 4.320 0.005 0.000 0.280 72 K C -0.939 175.630 176.600 -0.052 0.000 1.041 72 K CA -0.331 55.974 56.287 0.030 0.000 0.905 72 K CB 1.301 33.835 32.500 0.057 0.000 1.068 72 K HN 0.729 nan 8.250 nan 0.000 0.470 73 I N 4.090 124.607 120.570 -0.089 0.000 2.354 73 I HA 0.203 4.376 4.170 0.005 0.000 0.292 73 I C -0.713 175.270 176.117 -0.223 0.000 0.989 73 I CA -1.084 60.057 61.300 -0.265 0.000 1.188 73 I CB 0.964 38.865 38.000 -0.165 0.000 1.342 73 I HN 0.251 nan 8.210 nan 0.000 0.457 74 L N 5.867 126.869 121.223 -0.369 0.000 2.353 74 L HA 0.275 4.618 4.340 0.005 0.000 0.270 74 L C 0.125 176.770 176.870 -0.376 0.000 1.003 74 L CA -0.315 54.364 54.840 -0.269 0.000 0.862 74 L CB 0.944 42.793 42.059 -0.350 0.000 1.221 74 L HN 0.486 nan 8.230 nan 0.000 0.430 75 D N 3.338 123.607 120.400 -0.218 0.000 2.554 75 D HA -0.080 4.562 4.640 0.005 0.000 0.251 75 D C 0.989 177.130 176.300 -0.264 0.000 1.213 75 D CA 0.481 54.360 54.000 -0.201 0.000 0.900 75 D CB 0.971 41.727 40.800 -0.074 0.000 1.135 75 D HN 0.505 nan 8.370 nan 0.000 0.522 76 K N 3.000 123.192 120.400 -0.346 0.000 2.044 76 K HA -0.238 4.084 4.320 0.005 0.000 0.210 76 K C 2.056 178.610 176.600 -0.076 0.000 1.049 76 K CA 1.394 57.447 56.287 -0.390 0.000 0.927 76 K CB 0.029 32.317 32.500 -0.353 0.000 0.713 76 K HN 0.554 nan 8.250 nan 0.000 0.443 77 Q N 0.501 120.282 119.800 -0.031 0.000 2.096 77 Q HA -0.188 4.155 4.340 0.005 0.000 0.204 77 Q C 2.311 178.332 176.000 0.034 0.000 0.982 77 Q CA 1.659 57.476 55.803 0.024 0.000 0.850 77 Q CB -0.014 28.733 28.738 0.014 0.000 0.901 77 Q HN 0.040 nan 8.270 nan 0.000 0.422 78 K N -0.249 120.168 120.400 0.027 0.000 2.057 78 K HA -0.091 4.232 4.320 0.005 0.000 0.206 78 K C 2.069 178.741 176.600 0.120 0.000 1.050 78 K CA 1.019 57.365 56.287 0.098 0.000 0.935 78 K CB -0.625 31.965 32.500 0.151 0.000 0.715 78 K HN 0.186 nan 8.250 nan 0.000 0.439 79 V N 0.424 120.313 119.914 -0.043 0.000 2.287 79 V HA -0.232 3.890 4.120 0.005 0.000 0.248 79 V C 2.337 178.438 176.094 0.010 0.000 1.053 79 V CA 2.148 64.310 62.300 -0.229 0.000 1.027 79 V CB -0.490 31.071 31.823 -0.436 0.000 0.646 79 V HN 0.271 nan 8.190 nan 0.000 0.447 80 V N -0.385 119.580 119.914 0.085 0.000 2.261 80 V HA -0.291 3.832 4.120 0.005 0.000 0.246 80 V C 2.490 178.612 176.094 0.046 0.000 1.047 80 V CA 2.273 64.607 62.300 0.057 0.000 1.015 80 V CB -0.686 31.169 31.823 0.053 0.000 0.642 80 V HN 0.498 nan 8.190 nan 0.000 0.446 81 K N -0.291 120.144 120.400 0.059 0.000 2.113 81 K HA -0.172 4.151 4.320 0.005 0.000 0.208 81 K C 1.785 178.431 176.600 0.078 0.000 1.047 81 K CA 1.601 57.924 56.287 0.059 0.000 0.928 81 K CB -0.227 32.309 32.500 0.060 0.000 0.716 81 K HN 0.401 nan 8.250 nan 0.000 0.446 82 L N 0.469 121.765 121.223 0.120 0.000 2.612 82 L HA 0.052 4.395 4.340 0.005 0.000 0.230 82 L C 0.076 177.032 176.870 0.144 0.000 1.140 82 L CA 0.151 55.083 54.840 0.153 0.000 0.896 82 L CB -0.012 42.200 42.059 0.255 0.000 1.065 82 L HN 0.117 nan 8.230 nan 0.000 0.447 83 K N 0.311 120.766 120.400 0.092 0.000 3.125 83 K HA -0.195 4.128 4.320 0.005 0.000 0.268 83 K C 0.389 177.020 176.600 0.050 0.000 1.078 83 K CA 0.180 56.499 56.287 0.053 0.000 0.775 83 K CB -0.873 31.660 32.500 0.055 0.000 1.253 83 K HN 0.185 nan 8.250 nan 0.000 0.486 84 Q N -0.657 119.177 119.800 0.058 0.000 2.172 84 Q HA 0.278 4.620 4.340 0.005 0.000 0.217 84 Q C 1.315 177.298 176.000 -0.027 0.000 0.832 84 Q CA 0.010 55.852 55.803 0.066 0.000 1.010 84 Q CB 0.331 29.175 28.738 0.177 0.000 1.133 84 Q HN 0.473 nan 8.270 nan 0.000 0.489 85 I N 1.169 121.704 120.570 -0.060 0.000 2.069 85 I HA -0.347 3.825 4.170 0.005 0.000 0.237 85 I C 2.574 178.664 176.117 -0.045 0.000 1.053 85 I CA 2.220 63.481 61.300 -0.065 0.000 1.311 85 I CB -0.476 37.388 38.000 -0.226 0.000 1.030 85 I HN 0.313 nan 8.210 nan 0.000 0.398 86 E N 0.473 120.597 120.200 -0.127 0.000 2.118 86 E HA -0.287 4.065 4.350 0.005 0.000 0.195 86 E C 1.830 178.436 176.600 0.011 0.000 0.992 86 E CA 2.032 58.381 56.400 -0.085 0.000 0.804 86 E CB -1.436 28.187 29.700 -0.129 0.000 0.741 86 E HN 0.739 nan 8.360 nan 0.000 0.458 87 H N -0.297 118.804 119.070 0.051 0.000 2.293 87 H HA -0.056 4.503 4.556 0.005 0.000 0.300 87 H C 2.684 178.052 175.328 0.066 0.000 1.082 87 H CA 1.554 57.613 56.048 0.020 0.000 1.308 87 H CB -0.012 29.709 29.762 -0.068 0.000 1.375 87 H HN 0.404 nan 8.280 nan 0.000 0.495 88 T N 1.301 115.964 114.554 0.181 0.000 2.665 88 T HA -0.179 4.174 4.350 0.005 0.000 0.268 88 T C 2.133 176.985 174.700 0.253 0.000 1.035 88 T CA 1.248 63.447 62.100 0.165 0.000 1.151 88 T CB -0.330 68.565 68.868 0.045 0.000 0.862 88 T HN 0.201 nan 8.240 nan 0.000 0.438 89 L N 0.764 122.132 121.223 0.242 0.000 2.056 89 L HA -0.086 4.257 4.340 0.005 0.000 0.207 89 L C 2.631 179.600 176.870 0.165 0.000 1.078 89 L CA 1.244 56.222 54.840 0.231 0.000 0.749 89 L CB -0.533 41.619 42.059 0.155 0.000 0.901 89 L HN 0.263 nan 8.230 nan 0.000 0.433 90 N N 0.112 118.924 118.700 0.186 0.000 2.171 90 N HA -0.223 4.520 4.740 0.005 0.000 0.184 90 N C 1.788 177.459 175.510 0.268 0.000 1.021 90 N CA 1.294 54.480 53.050 0.227 0.000 0.854 90 N CB 0.087 38.730 38.487 0.259 0.000 0.994 90 N HN 0.299 nan 8.380 nan 0.000 0.426 91 E N 0.590 120.945 120.200 0.259 0.000 2.023 91 E HA -0.272 4.081 4.350 0.005 0.000 0.196 91 E C 1.864 178.602 176.600 0.229 0.000 1.003 91 E CA 1.159 57.732 56.400 0.289 0.000 0.809 91 E CB -0.191 29.670 29.700 0.268 0.000 0.755 91 E HN 0.187 nan 8.360 nan 0.000 0.449 92 K N 1.003 121.512 120.400 0.182 0.000 2.103 92 K HA -0.253 4.070 4.320 0.005 0.000 0.207 92 K C 2.331 178.937 176.600 0.010 0.000 1.048 92 K CA 1.846 58.170 56.287 0.062 0.000 0.930 92 K CB -0.275 32.175 32.500 -0.083 0.000 0.716 92 K HN 0.092 nan 8.250 nan 0.000 0.444 93 R N 0.550 121.075 120.500 0.042 0.000 2.092 93 R HA -0.014 4.329 4.340 0.005 0.000 0.231 93 R C 2.383 178.823 176.300 0.233 0.000 1.119 93 R CA 1.179 57.289 56.100 0.017 0.000 0.970 93 R CB -0.259 29.968 30.300 -0.121 0.000 0.864 93 R HN 0.217 nan 8.270 nan 0.000 0.440 94 I N 0.284 121.070 120.570 0.359 0.000 2.252 94 I HA -0.236 3.936 4.170 0.005 0.000 0.245 94 I C 1.711 177.923 176.117 0.158 0.000 1.102 94 I CA 0.625 62.149 61.300 0.374 0.000 1.385 94 I CB -0.169 37.992 38.000 0.268 0.000 1.064 94 I HN 0.216 nan 8.210 nan 0.000 0.414 95 L N 0.736 122.005 121.223 0.076 0.000 2.093 95 L HA -0.196 4.147 4.340 0.005 0.000 0.208 95 L C 2.471 179.367 176.870 0.043 0.000 1.085 95 L CA 1.847 56.694 54.840 0.012 0.000 0.755 95 L CB -1.052 41.047 42.059 0.066 0.000 0.904 95 L HN 0.430 nan 8.230 nan 0.000 0.435 96 Q N -1.780 118.048 119.800 0.046 0.000 2.472 96 Q HA 0.107 4.450 4.340 0.005 0.000 0.208 96 Q C 1.540 177.574 176.000 0.057 0.000 0.958 96 Q CA 1.220 57.036 55.803 0.023 0.000 0.932 96 Q CB -0.318 28.404 28.738 -0.028 0.000 1.007 96 Q HN 0.290 nan 8.270 nan 0.000 0.508 97 A N 0.368 123.266 122.820 0.130 0.000 2.192 97 A HA 0.367 4.690 4.320 0.005 0.000 0.208 97 A C 0.847 178.633 177.584 0.337 0.000 1.220 97 A CA 0.262 52.403 52.037 0.174 0.000 0.900 97 A CB 0.226 19.283 19.000 0.096 0.000 0.937 97 A HN 0.299 nan 8.150 nan 0.000 0.487 98 V N -1.402 118.696 119.914 0.306 0.000 3.170 98 V HA 0.719 4.841 4.120 0.005 0.000 0.309 98 V C -0.490 175.740 176.094 0.227 0.000 1.071 98 V CA -0.588 61.909 62.300 0.328 0.000 1.063 98 V CB 1.311 33.250 31.823 0.193 0.000 1.123 98 V HN 0.379 nan 8.190 nan 0.000 0.464 99 N N 0.742 119.582 118.700 0.234 0.000 2.905 99 N HA 0.493 5.236 4.740 0.005 0.000 0.255 99 N C -1.806 173.674 175.510 -0.051 0.000 1.199 99 N CA -0.294 52.808 53.050 0.085 0.000 0.911 99 N CB 1.204 39.759 38.487 0.112 0.000 1.550 99 N HN 0.881 nan 8.380 nan 0.000 0.599 100 F N 4.017 123.773 119.950 -0.323 0.000 2.690 100 F HA 0.479 5.009 4.527 0.005 0.000 0.311 100 F C -1.985 173.558 175.800 -0.428 0.000 1.111 100 F CA -1.520 56.200 58.000 -0.467 0.000 1.003 100 F CB 1.902 40.463 39.000 -0.732 0.000 1.283 100 F HN 0.262 nan 8.300 nan 0.000 0.442 101 P HA -0.055 nan 4.420 nan 0.000 0.222 101 P C 0.432 177.161 177.300 -0.951 0.000 1.147 101 P CA 1.410 63.792 63.100 -1.198 0.000 0.790 101 P CB -0.032 30.627 31.700 -1.735 0.000 0.780 102 F N -1.511 118.371 119.950 -0.114 0.000 2.647 102 F HA 0.275 4.805 4.527 0.004 0.000 0.300 102 F C 0.729 176.615 175.800 0.143 0.000 1.106 102 F CA -0.585 57.446 58.000 0.050 0.000 1.313 102 F CB -0.665 38.396 39.000 0.101 0.000 1.007 102 F HN -0.235 nan 8.300 nan 0.000 0.536 103 L N 0.409 121.749 121.223 0.195 0.000 2.334 103 L HA 0.596 4.939 4.340 0.005 0.000 0.273 103 L C -0.184 176.774 176.870 0.146 0.000 1.013 103 L CA -1.396 53.586 54.840 0.237 0.000 0.816 103 L CB 1.785 43.972 42.059 0.212 0.000 1.278 103 L HN -0.318 nan 8.230 nan 0.000 0.431 104 V N 0.657 120.685 119.914 0.189 0.000 2.555 104 V HA 0.103 4.226 4.120 0.005 0.000 0.286 104 V C 0.417 176.580 176.094 0.116 0.000 1.044 104 V CA -0.776 61.606 62.300 0.138 0.000 1.026 104 V CB 0.715 32.633 31.823 0.160 0.000 0.981 104 V HN 0.609 nan 8.190 nan 0.000 0.480 105 K N 5.154 125.606 120.400 0.086 0.000 2.316 105 K HA 0.344 4.667 4.320 0.005 0.000 0.289 105 K C -0.079 176.576 176.600 0.091 0.000 1.070 105 K CA -0.482 55.847 56.287 0.070 0.000 0.928 105 K CB 0.940 33.470 32.500 0.051 0.000 1.039 105 K HN 0.647 nan 8.250 nan 0.000 0.480 106 L N 3.711 124.978 121.223 0.072 0.000 2.477 106 L HA 0.055 4.398 4.340 0.005 0.000 0.272 106 L C 1.093 177.958 176.870 -0.008 0.000 1.157 106 L CA 0.370 55.247 54.840 0.061 0.000 0.889 106 L CB 0.601 42.690 42.059 0.050 0.000 1.158 106 L HN 0.781 nan 8.230 nan 0.000 0.473 107 E N 4.643 124.820 120.200 -0.038 0.000 2.162 107 E HA 0.111 4.464 4.350 0.005 0.000 0.193 107 E C -0.525 175.646 176.600 -0.715 0.000 0.953 107 E CA 0.791 56.998 56.400 -0.323 0.000 0.849 107 E CB 0.368 29.931 29.700 -0.227 0.000 0.810 107 E HN 0.445 nan 8.360 nan 0.000 0.470 108 F N 0.011 119.986 119.950 0.041 0.000 2.599 108 F HA 0.330 4.860 4.527 0.005 0.000 0.311 108 F C 0.009 175.893 175.800 0.139 0.000 1.076 108 F CA -1.023 57.045 58.000 0.113 0.000 0.937 108 F CB 2.012 41.132 39.000 0.200 0.000 1.282 108 F HN -0.275 nan 8.300 nan 0.000 0.460 109 S N 1.700 117.623 115.700 0.372 0.000 2.569 109 S HA 0.934 5.407 4.470 0.005 0.000 0.280 109 S C -1.294 173.595 174.600 0.481 0.000 1.111 109 S CA -0.647 57.730 58.200 0.296 0.000 0.887 109 S CB 2.285 65.513 63.200 0.048 0.000 1.095 109 S HN 0.796 nan 8.310 nan 0.000 0.476 110 F N -1.118 119.076 119.950 0.407 0.000 2.817 110 F HA 0.840 5.370 4.527 0.005 0.000 0.317 110 F C -1.298 174.789 175.800 0.479 0.000 1.168 110 F CA -1.085 57.141 58.000 0.377 0.000 0.911 110 F CB 1.066 40.199 39.000 0.222 0.000 1.337 110 F HN 0.908 nan 8.300 nan 0.000 0.464 111 K N -0.024 120.677 120.400 0.502 0.000 2.480 111 K HA 0.811 5.133 4.320 0.005 0.000 0.258 111 K C -2.129 174.685 176.600 0.357 0.000 0.990 111 K CA -0.662 55.803 56.287 0.296 0.000 0.857 111 K CB 2.932 35.498 32.500 0.110 0.000 1.384 111 K HN 0.860 nan 8.250 nan 0.000 0.446 112 D N -0.368 120.191 120.400 0.266 0.000 2.812 112 D HA 0.192 4.835 4.640 0.005 0.000 0.318 112 D C 0.125 176.491 176.300 0.109 0.000 1.234 112 D CA -0.631 53.493 54.000 0.207 0.000 0.989 112 D CB -0.003 40.950 40.800 0.256 0.000 1.442 112 D HN 0.466 nan 8.370 nan 0.000 0.537 113 N N -0.488 118.264 118.700 0.086 0.000 2.137 113 N HA -0.112 4.631 4.740 0.005 0.000 0.190 113 N C 1.216 176.737 175.510 0.018 0.000 1.017 113 N CA 1.609 54.688 53.050 0.049 0.000 0.859 113 N CB -0.239 38.275 38.487 0.045 0.000 1.002 113 N HN 0.379 nan 8.380 nan 0.000 0.428 114 S N -0.557 115.150 115.700 0.013 0.000 2.497 114 S HA 0.198 4.671 4.470 0.005 0.000 0.218 114 S C 0.167 174.681 174.600 -0.144 0.000 1.023 114 S CA -0.247 57.930 58.200 -0.039 0.000 0.913 114 S CB 0.593 63.788 63.200 -0.008 0.000 0.800 114 S HN 0.264 nan 8.310 nan 0.000 0.505 115 N N 0.624 119.210 118.700 -0.190 0.000 2.329 115 N HA 0.486 5.229 4.740 0.005 0.000 0.282 115 N C -1.512 173.629 175.510 -0.615 0.000 1.198 115 N CA -0.441 52.331 53.050 -0.463 0.000 0.790 115 N CB 1.565 39.661 38.487 -0.650 0.000 1.579 115 N HN 0.037 nan 8.380 nan 0.000 0.475 116 L N 0.993 121.701 121.223 -0.859 0.000 2.343 116 L HA 0.547 4.890 4.340 0.005 0.000 0.275 116 L C -0.906 175.389 176.870 -0.959 0.000 1.056 116 L CA -0.737 53.540 54.840 -0.938 0.000 0.804 116 L CB 0.575 41.818 42.059 -1.360 0.000 1.203 116 L HN 0.421 nan 8.230 nan 0.000 0.440 117 Y N 1.920 121.923 120.300 -0.496 0.000 2.338 117 Y HA 0.539 5.092 4.550 0.005 0.000 0.333 117 Y C -0.227 175.523 175.900 -0.251 0.000 0.968 117 Y CA -0.530 57.255 58.100 -0.525 0.000 1.123 117 Y CB 2.018 39.738 38.460 -1.233 0.000 1.165 117 Y HN 0.448 nan 8.280 nan 0.000 0.452 118 M N 4.192 123.804 119.600 0.020 0.000 2.043 118 M HA 0.413 4.896 4.480 0.005 0.000 0.322 118 M C -1.289 175.064 176.300 0.089 0.000 0.962 118 M CA -0.691 54.676 55.300 0.112 0.000 0.927 118 M CB 1.155 33.849 32.600 0.157 0.000 1.466 118 M HN 0.337 nan 8.290 nan 0.000 0.412 119 V N 5.609 125.590 119.914 0.112 0.000 2.353 119 V HA 0.321 4.444 4.120 0.005 0.000 0.264 119 V C 0.247 176.448 176.094 0.179 0.000 1.049 119 V CA -0.382 61.986 62.300 0.113 0.000 0.896 119 V CB 0.462 32.355 31.823 0.118 0.000 1.025 119 V HN 0.767 nan 8.190 nan 0.000 0.475 120 M N 2.993 122.720 119.600 0.212 0.000 2.444 120 M HA 0.399 4.882 4.480 0.005 0.000 0.319 120 M C 0.415 176.936 176.300 0.368 0.000 1.183 120 M CA -0.577 54.866 55.300 0.238 0.000 1.032 120 M CB 0.981 33.698 32.600 0.195 0.000 1.569 120 M HN 0.803 nan 8.290 nan 0.000 0.468 121 E N 1.589 121.980 120.200 0.317 0.000 2.442 121 E HA -0.128 4.225 4.350 0.005 0.000 0.262 121 E C -1.481 175.279 176.600 0.266 0.000 1.004 121 E CA -0.004 56.580 56.400 0.307 0.000 0.928 121 E CB 0.456 30.262 29.700 0.178 0.000 0.937 121 E HN 0.512 nan 8.360 nan 0.000 0.446 122 Y N 3.454 123.813 120.300 0.099 0.000 2.584 122 Y HA 0.364 4.917 4.550 0.005 0.000 0.351 122 Y C -0.600 175.325 175.900 0.041 0.000 1.030 122 Y CA -0.240 57.904 58.100 0.072 0.000 1.332 122 Y CB 0.336 38.823 38.460 0.045 0.000 1.148 122 Y HN 0.524 nan 8.280 nan 0.000 0.528 123 A N 8.775 131.407 122.820 -0.314 0.000 2.969 123 A HA 0.381 4.704 4.320 0.005 0.000 0.303 123 A C -2.891 174.540 177.584 -0.256 0.000 1.198 123 A CA -1.176 50.695 52.037 -0.277 0.000 0.819 123 A CB -0.068 18.878 19.000 -0.089 0.000 1.385 123 A HN 0.538 nan 8.150 nan 0.000 0.479 124 P HA 0.512 nan 4.420 nan 0.000 0.269 124 P C 0.308 177.544 177.300 -0.106 0.000 1.209 124 P CA 0.437 63.412 63.100 -0.209 0.000 0.776 124 P CB 1.553 33.116 31.700 -0.228 0.000 0.876 125 G N 0.089 108.859 108.800 -0.050 0.000 2.579 125 G HA2 0.536 4.499 3.960 0.005 0.000 0.292 125 G HA3 0.536 4.499 3.960 0.005 0.000 0.292 125 G C -0.706 174.197 174.900 0.005 0.000 1.484 125 G CA -0.341 44.739 45.100 -0.032 0.000 0.813 125 G HN 0.621 nan 8.290 nan 0.000 0.515 126 G N -0.823 107.989 108.800 0.020 0.000 2.588 126 G HA2 0.550 4.513 3.960 0.005 0.000 0.281 126 G HA3 0.550 4.513 3.960 0.005 0.000 0.281 126 G C -0.147 174.816 174.900 0.106 0.000 1.236 126 G CA -0.425 44.736 45.100 0.101 0.000 0.969 126 G HN 0.613 nan 8.290 nan 0.000 0.504 127 E N -0.601 119.671 120.200 0.120 0.000 2.374 127 E HA 0.102 4.454 4.350 0.005 0.000 0.260 127 E C 1.013 177.717 176.600 0.174 0.000 1.101 127 E CA -0.495 55.970 56.400 0.108 0.000 0.907 127 E CB 1.343 31.093 29.700 0.084 0.000 1.014 127 E HN 0.423 nan 8.360 nan 0.000 0.427 128 M N 2.462 122.153 119.600 0.152 0.000 2.299 128 M HA -0.057 4.426 4.480 0.005 0.000 0.264 128 M C 1.849 178.303 176.300 0.257 0.000 1.095 128 M CA 0.892 56.309 55.300 0.196 0.000 1.165 128 M CB -0.021 32.643 32.600 0.106 0.000 1.349 128 M HN 0.640 nan 8.290 nan 0.000 0.446 129 F N 1.402 121.398 119.950 0.077 0.000 2.120 129 F HA -0.279 4.250 4.527 0.004 0.000 0.300 129 F C 2.571 178.401 175.800 0.050 0.000 1.095 129 F CA 2.263 60.294 58.000 0.052 0.000 1.249 129 F CB -0.507 38.506 39.000 0.022 0.000 0.995 129 F HN 0.321 nan 8.300 nan 0.000 0.480 130 S N -1.156 114.561 115.700 0.028 0.000 2.355 130 S HA -0.251 4.222 4.470 0.005 0.000 0.222 130 S C 1.635 176.158 174.600 -0.128 0.000 1.031 130 S CA 1.478 59.600 58.200 -0.130 0.000 0.993 130 S CB -1.341 61.784 63.200 -0.124 0.000 0.859 130 S HN 0.629 nan 8.310 nan 0.000 0.453 131 H N 0.633 119.779 119.070 0.127 0.000 2.573 131 H HA 0.311 4.870 4.556 0.005 0.000 0.279 131 H C 1.300 176.834 175.328 0.342 0.000 1.066 131 H CA 0.735 56.953 56.048 0.283 0.000 1.179 131 H CB 0.049 30.057 29.762 0.409 0.000 1.303 131 H HN 0.454 nan 8.280 nan 0.000 0.626 132 L N -2.382 118.931 121.223 0.151 0.000 2.753 132 L HA 0.482 4.825 4.340 0.005 0.000 0.238 132 L C 0.661 177.388 176.870 -0.239 0.000 1.028 132 L CA 0.594 55.383 54.840 -0.087 0.000 0.966 132 L CB 0.470 42.318 42.059 -0.351 0.000 1.681 132 L HN 0.068 nan 8.230 nan 0.000 0.511 133 R N -0.565 119.702 120.500 -0.389 0.000 0.000 133 R HA 0.761 5.103 4.340 0.005 0.000 0.000 133 R C 0.060 nan 176.300 nan 0.000 0.000 133 R CA 0.132 55.980 56.100 -0.421 0.000 0.000 133 R CB 0.072 30.138 30.300 -0.389 0.000 0.000 133 R HN 0.256 nan 8.270 nan 0.000 0.000 134 R N -1.347 119.105 120.500 -0.080 0.000 0.000 134 R HA 0.205 4.547 4.340 0.005 0.000 0.000 134 R C 0.961 177.274 176.300 0.021 0.000 0.000 134 R CA 0.671 56.772 56.100 0.002 0.000 0.000 134 R CB -0.122 30.220 30.300 0.071 0.000 0.000 134 R HN 0.509 nan 8.270 nan 0.000 0.000 135 I N 1.672 122.277 120.570 0.057 0.000 2.830 135 I HA -0.010 4.163 4.170 0.005 0.000 0.263 135 I C 1.573 177.691 176.117 0.002 0.000 1.230 135 I CA 1.637 62.966 61.300 0.049 0.000 1.480 135 I CB 0.088 38.165 38.000 0.127 0.000 1.095 135 I HN 0.802 nan 8.210 nan 0.000 0.455 136 G N 1.893 110.669 108.800 -0.041 0.000 4.365 136 G HA2 -0.289 3.674 3.960 0.005 0.000 0.214 136 G HA3 -0.289 3.674 3.960 0.005 0.000 0.214 136 G C 0.474 175.298 174.900 -0.127 0.000 1.450 136 G CA 0.189 45.252 45.100 -0.062 0.000 0.937 136 G HN 0.494 nan 8.290 nan 0.000 0.625 137 R N -0.991 119.433 120.500 -0.127 0.000 2.687 137 R HA 0.625 4.967 4.340 0.005 0.000 0.265 137 R C -0.933 175.339 176.300 -0.046 0.000 1.048 137 R CA -0.988 54.979 56.100 -0.222 0.000 0.884 137 R CB 0.307 30.527 30.300 -0.133 0.000 1.258 137 R HN 0.358 nan 8.270 nan 0.000 0.469 141 P HA -0.176 nan 4.420 nan 0.000 0.218 141 P C 1.023 178.254 177.300 -0.116 0.000 1.148 141 P CA 1.358 64.352 63.100 -0.177 0.000 0.822 141 P CB -0.049 31.551 31.700 -0.168 0.000 0.784 142 H N -0.572 118.390 119.070 -0.179 0.000 2.307 142 H HA 0.022 4.581 4.556 0.005 0.000 0.303 142 H C 1.912 177.122 175.328 -0.196 0.000 1.073 142 H CA 1.019 56.900 56.048 -0.278 0.000 1.338 142 H CB -0.130 29.495 29.762 -0.227 0.000 1.389 142 H HN -0.027 nan 8.280 nan 0.000 0.503 143 A N 1.267 124.175 122.820 0.146 0.000 1.978 143 A HA -0.209 4.113 4.320 0.005 0.000 0.220 143 A C 2.378 180.141 177.584 0.298 0.000 1.170 143 A CA 1.664 53.880 52.037 0.299 0.000 0.636 143 A CB -0.637 18.552 19.000 0.315 0.000 0.810 143 A HN 0.508 nan 8.150 nan 0.000 0.448 144 R N -1.872 118.695 120.500 0.112 0.000 2.093 144 R HA -0.057 4.286 4.340 0.005 0.000 0.224 144 R C 1.961 178.248 176.300 -0.023 0.000 1.101 144 R CA 1.335 57.365 56.100 -0.116 0.000 0.979 144 R CB -0.406 29.394 30.300 -0.834 0.000 0.877 144 R HN 0.476 nan 8.270 nan 0.000 0.441 145 F N 0.763 120.555 119.950 -0.264 0.000 2.095 145 F HA -0.256 4.274 4.527 0.005 0.000 0.298 145 F C 1.364 177.043 175.800 -0.201 0.000 1.104 145 F CA 1.549 59.349 58.000 -0.333 0.000 1.232 145 F CB -0.343 38.351 39.000 -0.509 0.000 0.987 145 F HN 0.008 nan 8.300 nan 0.000 0.475 146 Y N 0.407 120.657 120.300 -0.083 0.000 2.200 146 Y HA 0.019 4.572 4.550 0.004 0.000 0.290 146 Y C 2.655 178.512 175.900 -0.071 0.000 1.137 146 Y CA 0.555 58.565 58.100 -0.150 0.000 1.163 146 Y CB -1.687 36.807 38.460 0.057 0.000 0.988 146 Y HN 0.164 nan 8.280 nan 0.000 0.518 147 A N 0.244 123.230 122.820 0.277 0.000 1.902 147 A HA -0.114 4.209 4.320 0.005 0.000 0.217 147 A C 2.512 180.293 177.584 0.327 0.000 1.181 147 A CA 1.943 54.201 52.037 0.368 0.000 0.623 147 A CB -1.191 18.184 19.000 0.625 0.000 0.818 147 A HN 0.378 nan 8.150 nan 0.000 0.443 148 A N -0.727 122.251 122.820 0.264 0.000 1.933 148 A HA -0.221 4.101 4.320 0.005 0.000 0.218 148 A C 2.109 179.761 177.584 0.113 0.000 1.175 148 A CA 1.694 53.822 52.037 0.153 0.000 0.628 148 A CB -0.546 18.284 19.000 -0.284 0.000 0.814 148 A HN 0.670 nan 8.150 nan 0.000 0.444 149 Q N -0.671 119.019 119.800 -0.184 0.000 2.119 149 Q HA -0.088 4.255 4.340 0.005 0.000 0.201 149 Q C 1.954 177.868 176.000 -0.142 0.000 0.972 149 Q CA 1.197 56.745 55.803 -0.425 0.000 0.847 149 Q CB -0.221 27.982 28.738 -0.891 0.000 0.903 149 Q HN 0.609 nan 8.270 nan 0.000 0.433 150 I N 0.115 120.611 120.570 -0.124 0.000 2.315 150 I HA -0.195 3.978 4.170 0.005 0.000 0.248 150 I C 2.247 178.226 176.117 -0.230 0.000 1.117 150 I CA 0.980 62.111 61.300 -0.282 0.000 1.404 150 I CB -0.767 37.033 38.000 -0.333 0.000 1.071 150 I HN 0.081 nan 8.210 nan 0.000 0.419 151 V N 1.183 121.156 119.914 0.099 0.000 2.295 151 V HA -0.260 3.862 4.120 0.005 0.000 0.246 151 V C 2.579 178.843 176.094 0.283 0.000 1.049 151 V CA 1.564 64.044 62.300 0.300 0.000 1.024 151 V CB -0.442 31.550 31.823 0.281 0.000 0.648 151 V HN 0.313 nan 8.190 nan 0.000 0.447 152 L N -0.578 120.844 121.223 0.333 0.000 2.056 152 L HA -0.159 4.184 4.340 0.005 0.000 0.207 152 L C 2.638 179.712 176.870 0.340 0.000 1.078 152 L CA 1.952 57.062 54.840 0.450 0.000 0.749 152 L CB -1.016 41.493 42.059 0.751 0.000 0.901 152 L HN 0.335 nan 8.230 nan 0.000 0.433 153 T N -0.238 114.532 114.554 0.359 0.000 2.720 153 T HA -0.168 4.185 4.350 0.005 0.000 0.268 153 T C 1.660 176.382 174.700 0.035 0.000 1.037 153 T CA 1.338 63.511 62.100 0.123 0.000 1.144 153 T CB -0.247 68.741 68.868 0.201 0.000 0.864 153 T HN 0.075 nan 8.240 nan 0.000 0.444 154 F N 1.377 121.213 119.950 -0.190 0.000 2.259 154 F HA 0.127 4.656 4.527 0.005 0.000 0.298 154 F C 2.418 177.946 175.800 -0.452 0.000 1.088 154 F CA 0.010 57.683 58.000 -0.545 0.000 1.358 154 F CB -0.874 37.622 39.000 -0.840 0.000 1.040 154 F HN 0.302 nan 8.300 nan 0.000 0.505 155 E N -0.625 119.648 120.200 0.122 0.000 2.077 155 E HA -0.287 4.066 4.350 0.005 0.000 0.193 155 E C 2.232 178.835 176.600 0.005 0.000 0.989 155 E CA 1.256 57.739 56.400 0.138 0.000 0.800 155 E CB -0.389 29.406 29.700 0.158 0.000 0.746 155 E HN 0.417 nan 8.360 nan 0.000 0.452 156 Y N 1.205 121.340 120.300 -0.274 0.000 2.109 156 Y HA -0.163 4.389 4.550 0.005 0.000 0.285 156 Y C 1.988 177.693 175.900 -0.325 0.000 1.131 156 Y CA 1.701 59.557 58.100 -0.406 0.000 1.121 156 Y CB -0.386 37.498 38.460 -0.960 0.000 0.987 156 Y HN -0.005 nan 8.280 nan 0.000 0.495 157 L N -0.573 120.430 121.223 -0.367 0.000 2.013 157 L HA -0.309 4.034 4.340 0.005 0.000 0.212 157 L C 2.519 179.214 176.870 -0.291 0.000 1.073 157 L CA 1.674 56.280 54.840 -0.390 0.000 0.753 157 L CB -1.036 40.946 42.059 -0.129 0.000 0.890 157 L HN 0.323 nan 8.230 nan 0.000 0.432 158 H N -0.099 118.821 119.070 -0.250 0.000 2.387 158 H HA -0.132 4.427 4.556 0.005 0.000 0.299 158 H C 2.632 177.831 175.328 -0.216 0.000 1.099 158 H CA 1.532 57.462 56.048 -0.196 0.000 1.315 158 H CB -0.535 29.187 29.762 -0.067 0.000 1.380 158 H HN 0.433 nan 8.280 nan 0.000 0.513 159 S N 0.440 116.063 115.700 -0.128 0.000 2.453 159 S HA -0.042 4.431 4.470 0.005 0.000 0.231 159 S C 1.694 176.121 174.600 -0.288 0.000 1.005 159 S CA 0.526 58.620 58.200 -0.177 0.000 0.949 159 S CB -0.526 62.571 63.200 -0.173 0.000 0.774 159 S HN 0.340 nan 8.310 nan 0.000 0.510 160 L N 1.661 122.594 121.223 -0.483 0.000 2.653 160 L HA 0.258 4.601 4.340 0.005 0.000 0.232 160 L C -0.262 176.330 176.870 -0.463 0.000 1.169 160 L CA -0.136 54.334 54.840 -0.618 0.000 0.951 160 L CB -0.840 40.450 42.059 -1.282 0.000 1.181 160 L HN 0.114 nan 8.230 nan 0.000 0.460 161 D N 0.656 120.885 120.400 -0.286 0.000 2.751 161 D HA -0.198 4.444 4.640 0.005 0.000 0.233 161 D C -0.027 176.138 176.300 -0.224 0.000 1.149 161 D CA 0.881 54.755 54.000 -0.209 0.000 0.682 161 D CB -1.083 39.624 40.800 -0.154 0.000 1.068 161 D HN 0.359 nan 8.370 nan 0.000 0.429 162 L N 0.510 121.582 121.223 -0.252 0.000 2.295 162 L HA 0.469 4.812 4.340 0.005 0.000 0.285 162 L C 0.869 177.719 176.870 -0.032 0.000 1.035 162 L CA -0.690 54.049 54.840 -0.169 0.000 0.806 162 L CB 1.454 43.372 42.059 -0.235 0.000 1.214 162 L HN -0.099 nan 8.230 nan 0.000 0.426 163 I N 2.695 123.254 120.570 -0.019 0.000 2.312 163 I HA 0.055 4.228 4.170 0.005 0.000 0.290 163 I C 0.273 176.435 176.117 0.075 0.000 1.008 163 I CA -0.408 60.892 61.300 -0.001 0.000 1.226 163 I CB 1.378 39.364 38.000 -0.022 0.000 1.371 163 I HN 0.623 nan 8.210 nan 0.000 0.468 164 Y N 7.878 128.123 120.300 -0.091 0.000 2.220 164 Y HA -0.168 4.384 4.550 0.004 0.000 0.291 164 Y C 1.847 177.766 175.900 0.032 0.000 1.129 164 Y CA 1.229 59.323 58.100 -0.009 0.000 1.161 164 Y CB 0.021 38.452 38.460 -0.050 0.000 0.997 164 Y HN 0.637 nan 8.280 nan 0.000 0.522 165 R N 0.652 121.118 120.500 -0.057 0.000 3.424 165 R HA -0.284 4.059 4.340 0.005 0.000 0.247 165 R C -0.560 175.632 176.300 -0.180 0.000 1.000 165 R CA 1.297 57.342 56.100 -0.091 0.000 0.672 165 R CB -2.395 27.872 30.300 -0.055 0.000 1.042 165 R HN 0.453 nan 8.270 nan 0.000 0.470 166 D N -0.277 119.914 120.400 -0.348 0.000 2.712 166 D HA 0.142 4.784 4.640 0.005 0.000 0.300 166 D C -0.571 175.711 176.300 -0.029 0.000 1.521 166 D CA -0.614 53.239 54.000 -0.245 0.000 0.790 166 D CB 0.338 40.968 40.800 -0.283 0.000 1.155 166 D HN 0.257 nan 8.370 nan 0.000 0.456 167 L N 2.417 123.805 121.223 0.275 0.000 2.513 167 L HA 0.271 4.614 4.340 0.005 0.000 0.272 167 L C -0.075 176.689 176.870 -0.177 0.000 1.187 167 L CA 0.892 55.935 54.840 0.338 0.000 0.895 167 L CB -0.153 42.211 42.059 0.508 0.000 1.147 167 L HN 0.178 nan 8.230 nan 0.000 0.483 168 K N 3.011 123.239 120.400 -0.287 0.000 2.625 168 K HA 0.425 4.748 4.320 0.005 0.000 0.284 168 K C -2.849 173.608 176.600 -0.238 0.000 0.984 168 K CA -1.364 54.516 56.287 -0.678 0.000 0.865 168 K CB 0.734 32.860 32.500 -0.624 0.000 1.468 168 K HN 0.072 nan 8.250 nan 0.000 0.407 169 P HA -0.132 nan 4.420 nan 0.000 0.218 169 P C 0.241 177.588 177.300 0.079 0.000 1.149 169 P CA 1.235 64.388 63.100 0.088 0.000 0.817 169 P CB 0.140 32.020 31.700 0.299 0.000 0.785 170 E N -0.868 119.322 120.200 -0.018 0.000 2.338 170 E HA -0.108 4.245 4.350 0.005 0.000 0.197 170 E C 1.144 177.738 176.600 -0.011 0.000 1.007 170 E CA 0.677 57.063 56.400 -0.023 0.000 0.849 170 E CB -0.664 28.952 29.700 -0.140 0.000 0.774 170 E HN 0.243 nan 8.360 nan 0.000 0.506 171 N N -0.119 118.572 118.700 -0.016 0.000 2.336 171 N HA 0.117 4.860 4.740 0.005 0.000 0.189 171 N C -0.660 174.863 175.510 0.022 0.000 1.113 171 N CA 0.296 53.352 53.050 0.010 0.000 0.858 171 N CB 0.413 38.928 38.487 0.048 0.000 0.970 171 N HN 0.083 nan 8.380 nan 0.000 0.471 172 L N 0.488 121.721 121.223 0.017 0.000 2.346 172 L HA 0.547 4.890 4.340 0.005 0.000 0.276 172 L C -0.253 176.622 176.870 0.008 0.000 1.006 172 L CA -0.561 54.280 54.840 0.002 0.000 0.817 172 L CB 1.654 43.698 42.059 -0.026 0.000 1.272 172 L HN -0.191 nan 8.230 nan 0.000 0.421 173 M N 3.586 123.186 119.600 0.000 0.000 2.662 173 M HA 0.572 5.054 4.480 0.005 0.000 0.310 173 M C -0.767 175.508 176.300 -0.041 0.000 1.204 173 M CA -0.496 54.804 55.300 0.001 0.000 0.891 173 M CB 2.553 35.169 32.600 0.026 0.000 1.732 173 M HN 0.412 nan 8.290 nan 0.000 0.467 174 I N 1.935 122.467 120.570 -0.064 0.000 2.389 174 I HA 0.213 4.386 4.170 0.005 0.000 0.288 174 I C -0.016 176.062 176.117 -0.064 0.000 0.999 174 I CA -0.691 60.549 61.300 -0.100 0.000 1.129 174 I CB 1.472 39.340 38.000 -0.221 0.000 1.288 174 I HN 0.662 nan 8.210 nan 0.000 0.444 175 D N 5.057 125.457 120.400 -0.000 0.000 2.425 175 D HA -0.001 4.642 4.640 0.005 0.000 0.274 175 D C 0.778 177.063 176.300 -0.025 0.000 1.242 175 D CA -0.323 53.673 54.000 -0.006 0.000 1.060 175 D CB 0.409 41.225 40.800 0.026 0.000 1.112 175 D HN 0.623 nan 8.370 nan 0.000 0.561 176 Q N -1.448 118.334 119.800 -0.031 0.000 2.425 176 Q HA -0.109 4.233 4.340 0.005 0.000 0.204 176 Q C 1.391 177.389 176.000 -0.003 0.000 0.933 176 Q CA 0.541 56.320 55.803 -0.041 0.000 0.939 176 Q CB -0.216 28.488 28.738 -0.058 0.000 1.044 176 Q HN 0.692 nan 8.270 nan 0.000 0.513 177 Q N 0.180 120.010 119.800 0.050 0.000 2.360 177 Q HA 0.181 4.524 4.340 0.005 0.000 0.202 177 Q C 0.898 177.045 176.000 0.245 0.000 0.915 177 Q CA 0.898 56.774 55.803 0.122 0.000 0.943 177 Q CB 0.269 29.068 28.738 0.101 0.000 1.064 177 Q HN 0.487 nan 8.270 nan 0.000 0.511 178 G N -0.405 108.500 108.800 0.176 0.000 2.213 178 G HA2 -0.293 3.670 3.960 0.005 0.000 0.236 178 G HA3 -0.293 3.670 3.960 0.005 0.000 0.236 178 G C -0.371 174.703 174.900 0.291 0.000 0.991 178 G CA 0.209 45.400 45.100 0.151 0.000 0.629 178 G HN 0.323 nan 8.290 nan 0.000 0.517 179 Y N 0.207 120.637 120.300 0.216 0.000 2.298 179 Y HA 0.677 5.230 4.550 0.005 0.000 0.329 179 Y C 1.375 177.329 175.900 0.090 0.000 1.293 179 Y CA -0.864 57.354 58.100 0.197 0.000 1.388 179 Y CB 0.553 39.129 38.460 0.192 0.000 1.309 179 Y HN 0.151 nan 8.280 nan 0.000 0.544 180 I N 2.961 123.608 120.570 0.127 0.000 2.519 180 I HA 0.179 4.352 4.170 0.005 0.000 0.287 180 I C -0.428 175.787 176.117 0.163 0.000 1.047 180 I CA -0.401 60.915 61.300 0.027 0.000 1.381 180 I CB 0.549 38.480 38.000 -0.114 0.000 1.417 180 I HN 0.507 nan 8.210 nan 0.000 0.540 181 K N 5.878 126.344 120.400 0.110 0.000 2.426 181 K HA 0.595 4.917 4.320 0.005 0.000 0.254 181 K C -1.419 175.249 176.600 0.113 0.000 0.936 181 K CA -0.781 55.596 56.287 0.150 0.000 0.801 181 K CB 1.950 34.526 32.500 0.126 0.000 1.139 181 K HN 0.242 nan 8.250 nan 0.000 0.424 182 V N 2.548 122.555 119.914 0.154 0.000 2.607 182 V HA 0.159 4.282 4.120 0.005 0.000 0.289 182 V C 0.549 176.754 176.094 0.185 0.000 1.053 182 V CA -0.222 62.133 62.300 0.093 0.000 0.996 182 V CB 1.325 33.167 31.823 0.031 0.000 0.995 182 V HN 1.069 nan 8.190 nan 0.000 0.476 183 T N 0.568 115.158 114.554 0.059 0.000 3.028 183 T HA 0.108 4.460 4.350 0.005 0.000 0.250 183 T C 0.094 174.854 174.700 0.099 0.000 0.979 183 T CA 0.190 62.366 62.100 0.127 0.000 1.004 183 T CB 0.228 69.143 68.868 0.079 0.000 1.120 183 T HN 0.724 nan 8.240 nan 0.000 0.482 184 D N 0.364 120.688 120.400 -0.126 0.000 2.440 184 D HA 0.308 4.951 4.640 0.005 0.000 0.239 184 D C -1.072 175.040 176.300 -0.313 0.000 1.084 184 D CA -0.489 53.448 54.000 -0.104 0.000 0.843 184 D CB 0.659 41.392 40.800 -0.110 0.000 1.097 184 D HN 0.151 nan 8.370 nan 0.000 0.531 185 F N 1.443 121.473 119.950 0.134 0.000 2.708 185 F HA 0.281 4.810 4.527 0.004 0.000 0.300 185 F C 2.021 177.854 175.800 0.055 0.000 1.118 185 F CA -0.565 57.526 58.000 0.151 0.000 1.307 185 F CB 1.071 40.212 39.000 0.236 0.000 0.986 185 F HN 0.487 nan 8.300 nan 0.000 0.522 186 G N 0.251 109.040 108.800 -0.019 0.000 2.446 186 G HA2 -0.261 3.701 3.960 0.005 0.000 0.217 186 G HA3 -0.261 3.701 3.960 0.005 0.000 0.217 186 G C 1.364 176.185 174.900 -0.131 0.000 1.168 186 G CA 0.947 45.962 45.100 -0.143 0.000 0.771 186 G HN 0.267 nan 8.290 nan 0.000 0.551 187 F N 1.799 121.709 119.950 -0.066 0.000 2.615 187 F HA 0.492 5.022 4.527 0.005 0.000 0.297 187 F C 2.045 177.866 175.800 0.034 0.000 1.124 187 F CA -0.732 57.251 58.000 -0.028 0.000 1.451 187 F CB -0.614 38.303 39.000 -0.138 0.000 1.103 187 F HN 0.157 nan 8.300 nan 0.000 0.569 188 A N 1.358 124.296 122.820 0.197 0.000 2.586 188 A HA 0.151 4.474 4.320 0.005 0.000 0.231 188 A C 0.500 178.216 177.584 0.220 0.000 1.055 188 A CA 0.310 52.473 52.037 0.210 0.000 0.756 188 A CB -0.057 19.155 19.000 0.352 0.000 0.988 188 A HN 0.297 nan 8.150 nan 0.000 0.509 189 K N 0.998 121.489 120.400 0.152 0.000 2.513 189 K HA 0.361 4.684 4.320 0.005 0.000 0.251 189 K C -0.683 175.944 176.600 0.045 0.000 0.939 189 K CA -0.686 55.682 56.287 0.135 0.000 0.793 189 K CB 1.608 34.178 32.500 0.117 0.000 1.241 189 K HN 0.783 nan 8.250 nan 0.000 0.431 190 R N 2.770 123.296 120.500 0.043 0.000 2.267 190 R HA 0.302 4.645 4.340 0.005 0.000 0.319 190 R C -1.100 175.198 176.300 -0.002 0.000 1.067 190 R CA -0.210 55.856 56.100 -0.057 0.000 0.936 190 R CB 0.409 30.634 30.300 -0.125 0.000 1.006 190 R HN 0.307 nan 8.270 nan 0.000 0.452 191 V N 2.915 122.794 119.914 -0.059 0.000 2.653 191 V HA 0.210 4.333 4.120 0.005 0.000 0.298 191 V C 0.182 176.220 176.094 -0.094 0.000 1.097 191 V CA -1.054 61.207 62.300 -0.066 0.000 0.908 191 V CB 1.713 33.469 31.823 -0.112 0.000 1.024 191 V HN 0.794 nan 8.190 nan 0.000 0.435 192 K N 2.664 123.024 120.400 -0.067 0.000 2.076 192 K HA 0.145 4.468 4.320 0.005 0.000 0.204 192 K C 1.769 178.316 176.600 -0.087 0.000 1.051 192 K CA 1.487 57.732 56.287 -0.070 0.000 0.949 192 K CB 0.101 32.578 32.500 -0.038 0.000 0.726 192 K HN 0.864 nan 8.250 nan 0.000 0.443 193 G N 0.641 109.386 108.800 -0.091 0.000 2.542 193 G HA2 0.133 4.096 3.960 0.005 0.000 0.211 193 G HA3 0.133 4.096 3.960 0.005 0.000 0.211 193 G C 0.125 174.903 174.900 -0.203 0.000 1.702 193 G CA -0.079 44.953 45.100 -0.114 0.000 0.935 193 G HN 0.051 nan 8.290 nan 0.000 0.509 194 R N -1.968 118.352 120.500 -0.300 0.000 2.799 194 R HA 0.621 4.964 4.340 0.005 0.000 0.270 194 R C -1.546 174.267 176.300 -0.810 0.000 1.010 194 R CA -0.477 55.286 56.100 -0.561 0.000 0.916 194 R CB 2.180 32.107 30.300 -0.622 0.000 1.228 194 R HN 0.431 nan 8.270 nan 0.000 0.469 195 T N -0.264 113.611 114.554 -1.131 0.000 2.841 195 T HA 0.638 4.990 4.350 0.005 0.000 0.296 195 T C -1.440 172.557 174.700 -1.172 0.000 1.166 195 T CA -0.517 61.031 62.100 -0.920 0.000 1.007 195 T CB 1.061 69.579 68.868 -0.583 0.000 1.253 195 T HN 0.357 nan 8.240 nan 0.000 0.511 199 C N 1.136 120.317 119.300 -0.198 0.000 3.154 199 C HA 1.077 5.539 4.460 0.005 0.000 0.312 199 C C 0.555 175.261 174.990 -0.474 0.000 1.349 199 C CA -0.147 58.603 59.018 -0.447 0.000 1.518 199 C CB 1.206 28.441 27.740 -0.843 0.000 1.934 199 C HN 2.269 nan 8.230 nan 0.000 0.462 200 G N 0.544 109.004 108.800 -0.567 0.000 2.570 200 G HA2 0.314 4.277 3.960 0.005 0.000 0.686 200 G HA3 0.314 4.277 3.960 0.005 0.000 0.686 200 G C -0.745 174.101 174.900 -0.091 0.000 1.257 200 G CA -0.381 44.537 45.100 -0.304 0.000 0.846 200 G HN 1.230 nan 8.290 nan 0.000 0.627 201 T N 3.103 117.661 114.554 0.007 0.000 2.870 201 T HA 0.409 4.762 4.350 0.005 0.000 0.300 201 T C -0.777 174.016 174.700 0.156 0.000 0.989 201 T CA 0.055 62.206 62.100 0.084 0.000 1.139 201 T CB 1.358 70.283 68.868 0.094 0.000 0.920 201 T HN 0.363 nan 8.240 nan 0.000 0.537 202 P HA -0.152 nan 4.420 nan 0.000 0.217 202 P C 1.219 178.674 177.300 0.259 0.000 1.158 202 P CA 1.152 64.394 63.100 0.237 0.000 0.887 202 P CB 0.191 31.989 31.700 0.163 0.000 0.792 203 E N -2.371 117.994 120.200 0.275 0.000 2.265 203 E HA -0.161 4.191 4.350 0.005 0.000 0.196 203 E C 1.352 178.078 176.600 0.210 0.000 0.996 203 E CA 1.017 57.580 56.400 0.272 0.000 0.832 203 E CB -0.651 29.206 29.700 0.262 0.000 0.756 203 E HN 0.478 nan 8.360 nan 0.000 0.491 204 Y N -0.279 120.156 120.300 0.224 0.000 2.457 204 Y HA 0.200 4.753 4.550 0.005 0.000 0.263 204 Y C 0.286 176.341 175.900 0.258 0.000 1.164 204 Y CA -0.446 57.812 58.100 0.264 0.000 1.274 204 Y CB 0.439 39.014 38.460 0.192 0.000 1.097 204 Y HN -0.113 nan 8.280 nan 0.000 0.523 205 L N 1.040 122.390 121.223 0.211 0.000 2.453 205 L HA 0.231 4.574 4.340 0.005 0.000 0.272 205 L C 0.666 177.355 176.870 -0.302 0.000 1.182 205 L CA -0.582 54.229 54.840 -0.049 0.000 0.858 205 L CB 0.418 42.401 42.059 -0.128 0.000 1.120 205 L HN 0.081 nan 8.230 nan 0.000 0.474 206 A N 5.526 128.004 122.820 -0.570 0.000 2.371 206 A HA 0.359 4.682 4.320 0.005 0.000 0.257 206 A C -1.513 175.545 177.584 -0.876 0.000 1.089 206 A CA -1.246 50.109 52.037 -1.136 0.000 0.794 206 A CB 0.181 18.729 19.000 -0.754 0.000 1.029 206 A HN 0.592 nan 8.150 nan 0.000 0.488 207 P HA -0.241 nan 4.420 nan 0.000 0.216 207 P C 1.266 178.306 177.300 -0.434 0.000 1.153 207 P CA 1.842 64.565 63.100 -0.628 0.000 0.858 207 P CB 0.033 31.389 31.700 -0.573 0.000 0.789 208 E N -0.102 119.865 120.200 -0.388 0.000 2.268 208 E HA -0.134 4.219 4.350 0.005 0.000 0.195 208 E C 1.919 178.384 176.600 -0.225 0.000 0.995 208 E CA 1.006 57.264 56.400 -0.237 0.000 0.836 208 E CB -1.014 28.592 29.700 -0.157 0.000 0.763 208 E HN 0.302 nan 8.360 nan 0.000 0.491 209 I N 0.773 121.116 120.570 -0.379 0.000 2.333 209 I HA -0.166 4.007 4.170 0.005 0.000 0.246 209 I C 2.520 178.457 176.117 -0.300 0.000 1.106 209 I CA 0.684 61.748 61.300 -0.393 0.000 1.411 209 I CB -0.155 37.457 38.000 -0.646 0.000 1.082 209 I HN -0.003 nan 8.210 nan 0.000 0.420 210 I N 0.617 120.943 120.570 -0.406 0.000 2.286 210 I HA -0.274 3.899 4.170 0.005 0.000 0.248 210 I C 2.164 178.105 176.117 -0.294 0.000 1.115 210 I CA 1.425 62.432 61.300 -0.488 0.000 1.392 210 I CB -0.169 37.426 38.000 -0.675 0.000 1.065 210 I HN 0.174 nan 8.210 nan 0.000 0.418 211 L N 0.188 121.281 121.223 -0.216 0.000 2.551 211 L HA -0.048 4.295 4.340 0.005 0.000 0.228 211 L C 1.135 177.977 176.870 -0.048 0.000 1.153 211 L CA 0.307 55.074 54.840 -0.122 0.000 0.851 211 L CB -0.412 41.580 42.059 -0.111 0.000 0.959 211 L HN 0.309 nan 8.230 nan 0.000 0.451 212 S N -2.269 113.419 115.700 -0.020 0.000 3.270 212 S HA -0.267 4.206 4.470 0.005 0.000 0.293 212 S C 0.725 175.423 174.600 0.164 0.000 1.278 212 S CA 1.288 59.538 58.200 0.083 0.000 1.038 212 S CB -2.307 60.925 63.200 0.052 0.000 1.218 212 S HN 0.651 nan 8.310 nan 0.000 0.659 213 K N 1.526 121.989 120.400 0.105 0.000 2.336 213 K HA 0.631 4.953 4.320 0.005 0.000 0.262 213 K C 0.934 177.595 176.600 0.101 0.000 0.992 213 K CA 0.193 56.560 56.287 0.134 0.000 0.927 213 K CB -0.291 32.233 32.500 0.039 0.000 0.956 213 K HN 1.026 nan 8.250 nan 0.000 0.495 214 G N -0.476 108.296 108.800 -0.047 0.000 2.667 214 G HA2 0.489 4.452 3.960 0.005 0.000 0.250 214 G HA3 0.489 4.452 3.960 0.005 0.000 0.250 214 G C -0.189 174.488 174.900 -0.372 0.000 1.212 214 G CA 0.472 45.103 45.100 -0.782 0.000 0.874 214 G HN 1.345 nan 8.290 nan 0.000 0.561 215 Y N -0.926 119.077 120.300 -0.496 0.000 2.655 215 Y HA 0.692 5.244 4.550 0.004 0.000 0.336 215 Y C -0.323 175.400 175.900 -0.296 0.000 1.154 215 Y CA -1.478 56.435 58.100 -0.313 0.000 1.055 215 Y CB 1.342 39.650 38.460 -0.254 0.000 1.295 215 Y HN 0.684 nan 8.280 nan 0.000 0.465 216 N N 0.027 118.725 118.700 -0.003 0.000 3.379 216 N HA 0.205 4.948 4.740 0.005 0.000 0.350 216 N C -0.049 175.433 175.510 -0.047 0.000 1.553 216 N CA -0.515 52.476 53.050 -0.099 0.000 0.712 216 N CB 0.756 39.164 38.487 -0.131 0.000 1.880 216 N HN 0.854 nan 8.380 nan 0.000 0.648 217 K N -1.270 119.019 120.400 -0.185 0.000 2.442 217 K HA 0.072 4.395 4.320 0.005 0.000 0.199 217 K C 1.441 177.882 176.600 -0.265 0.000 1.044 217 K CA 1.277 57.327 56.287 -0.394 0.000 0.941 217 K CB -0.342 31.651 32.500 -0.845 0.000 0.759 217 K HN 0.446 nan 8.250 nan 0.000 0.472 218 A N 1.909 124.724 122.820 -0.009 0.000 2.066 218 A HA -0.033 4.289 4.320 0.005 0.000 0.218 218 A C 2.357 180.060 177.584 0.197 0.000 1.157 218 A CA 0.980 53.154 52.037 0.228 0.000 0.670 218 A CB -0.600 18.536 19.000 0.227 0.000 0.804 218 A HN 0.285 nan 8.150 nan 0.000 0.453 219 V N -1.765 118.185 119.914 0.060 0.000 2.568 219 V HA -0.245 3.878 4.120 0.005 0.000 0.253 219 V C 1.574 177.727 176.094 0.097 0.000 1.072 219 V CA 2.450 64.768 62.300 0.030 0.000 1.084 219 V CB -0.834 30.887 31.823 -0.169 0.000 0.676 219 V HN 0.396 nan 8.190 nan 0.000 0.469 220 D N -0.156 120.201 120.400 -0.071 0.000 2.178 220 D HA -0.109 4.534 4.640 0.005 0.000 0.202 220 D C 1.798 178.132 176.300 0.057 0.000 0.974 220 D CA 1.744 55.606 54.000 -0.230 0.000 0.841 220 D CB -0.291 39.950 40.800 -0.933 0.000 0.953 220 D HN 0.754 nan 8.370 nan 0.000 0.478 221 W N 0.365 121.873 121.300 0.347 0.000 2.453 221 W HA -0.025 4.638 4.660 0.005 0.000 0.289 221 W C 2.398 179.127 176.519 0.349 0.000 1.215 221 W CA -0.406 57.164 57.345 0.374 0.000 1.297 221 W CB -0.514 29.134 29.460 0.315 0.000 1.113 221 W HN 0.011 nan 8.180 nan 0.000 0.551 222 W N 1.689 123.212 121.300 0.372 0.000 2.317 222 W HA -0.330 4.333 4.660 0.004 0.000 0.318 222 W C 2.131 178.802 176.519 0.254 0.000 1.227 222 W CA 2.901 60.396 57.345 0.251 0.000 1.269 222 W CB -0.961 28.590 29.460 0.152 0.000 1.155 222 W HN -0.070 nan 8.180 nan 0.000 0.484 223 A N 0.704 123.867 122.820 0.571 0.000 1.978 223 A HA -0.232 4.091 4.320 0.005 0.000 0.220 223 A C 1.972 179.829 177.584 0.456 0.000 1.170 223 A CA 1.853 54.212 52.037 0.537 0.000 0.636 223 A CB -1.145 18.181 19.000 0.544 0.000 0.810 223 A HN 0.394 nan 8.150 nan 0.000 0.448 224 L N 0.095 121.591 121.223 0.456 0.000 2.046 224 L HA -0.019 4.324 4.340 0.005 0.000 0.208 224 L C 2.374 179.394 176.870 0.250 0.000 1.077 224 L CA 2.354 57.433 54.840 0.399 0.000 0.747 224 L CB -1.096 41.277 42.059 0.523 0.000 0.896 224 L HN 0.284 nan 8.230 nan 0.000 0.432 225 G N -0.782 108.105 108.800 0.146 0.000 2.476 225 G HA2 -0.244 3.719 3.960 0.005 0.000 0.218 225 G HA3 -0.244 3.719 3.960 0.005 0.000 0.218 225 G C 1.508 176.356 174.900 -0.085 0.000 1.164 225 G CA 1.321 46.398 45.100 -0.038 0.000 0.768 225 G HN 0.357 nan 8.290 nan 0.000 0.560 226 V N 0.675 120.490 119.914 -0.165 0.000 2.392 226 V HA -0.142 3.980 4.120 0.005 0.000 0.249 226 V C 2.683 178.777 176.094 -0.001 0.000 1.059 226 V CA 1.591 63.736 62.300 -0.257 0.000 1.051 226 V CB -0.535 30.933 31.823 -0.592 0.000 0.658 226 V HN 0.325 nan 8.190 nan 0.000 0.455 227 L N -0.144 121.244 121.223 0.275 0.000 2.046 227 L HA -0.093 4.249 4.340 0.005 0.000 0.208 227 L C 2.154 179.147 176.870 0.206 0.000 1.077 227 L CA 1.856 56.918 54.840 0.370 0.000 0.747 227 L CB -0.412 41.857 42.059 0.351 0.000 0.896 227 L HN 0.213 nan 8.230 nan 0.000 0.432 228 I N -2.040 118.606 120.570 0.125 0.000 2.252 228 I HA -0.301 3.872 4.170 0.005 0.000 0.245 228 I C 2.315 178.391 176.117 -0.068 0.000 1.102 228 I CA 1.266 62.573 61.300 0.011 0.000 1.385 228 I CB -0.468 37.449 38.000 -0.138 0.000 1.064 228 I HN 0.309 nan 8.210 nan 0.000 0.414 229 Y N 1.907 122.123 120.300 -0.141 0.000 2.049 229 Y HA -0.355 4.198 4.550 0.004 0.000 0.277 229 Y C 2.635 178.494 175.900 -0.068 0.000 1.143 229 Y CA 2.263 60.325 58.100 -0.064 0.000 1.115 229 Y CB -0.503 37.911 38.460 -0.076 0.000 0.975 229 Y HN 0.174 nan 8.280 nan 0.000 0.487 230 E N -0.314 120.029 120.200 0.238 0.000 2.130 230 E HA -0.284 4.069 4.350 0.005 0.000 0.196 230 E C 2.078 178.636 176.600 -0.069 0.000 0.998 230 E CA 2.075 58.524 56.400 0.083 0.000 0.806 230 E CB -0.263 29.524 29.700 0.145 0.000 0.738 230 E HN 0.616 nan 8.360 nan 0.000 0.459 231 M N -0.198 119.370 119.600 -0.054 0.000 2.156 231 M HA -0.048 4.434 4.480 0.005 0.000 0.264 231 M C 2.427 178.599 176.300 -0.213 0.000 1.067 231 M CA 1.414 56.600 55.300 -0.190 0.000 1.131 231 M CB -0.008 32.638 32.600 0.077 0.000 1.368 231 M HN 0.212 nan 8.290 nan 0.000 0.416 232 A N -0.098 122.628 122.820 -0.156 0.000 2.016 232 A HA 0.190 4.512 4.320 0.005 0.000 0.217 232 A C 2.214 179.843 177.584 0.075 0.000 1.162 232 A CA 1.558 53.502 52.037 -0.154 0.000 0.662 232 A CB -0.494 18.158 19.000 -0.579 0.000 0.812 232 A HN 0.466 nan 8.150 nan 0.000 0.450 233 A N -2.364 120.437 122.820 -0.031 0.000 1.920 233 A HA 0.456 4.779 4.320 0.005 0.000 0.209 233 A C 1.895 179.319 177.584 -0.265 0.000 1.229 233 A CA 1.498 53.433 52.037 -0.170 0.000 0.671 233 A CB -0.326 18.171 19.000 -0.838 0.000 0.886 233 A HN 1.641 nan 8.150 nan 0.000 0.461 234 G N -2.696 105.922 108.800 -0.304 0.000 2.336 234 G HA2 -0.099 3.864 3.960 0.005 0.000 0.194 234 G HA3 -0.099 3.864 3.960 0.005 0.000 0.194 234 G C 0.089 174.959 174.900 -0.051 0.000 0.999 234 G CA 0.249 45.256 45.100 -0.155 0.000 0.669 234 G HN 1.394 nan 8.290 nan 0.000 0.482 235 Y N -0.709 119.582 120.300 -0.015 0.000 2.588 235 Y HA 0.831 5.384 4.550 0.004 0.000 0.343 235 Y C -2.837 173.093 175.900 0.049 0.000 1.065 235 Y CA -2.949 55.114 58.100 -0.061 0.000 1.038 235 Y CB 0.942 39.323 38.460 -0.132 0.000 1.297 235 Y HN 0.057 nan 8.280 nan 0.000 0.467 236 P HA 0.142 nan 4.420 nan 0.000 0.274 236 P C -2.237 174.951 177.300 -0.187 0.000 1.231 236 P CA -1.557 61.506 63.100 -0.061 0.000 0.790 236 P CB 1.381 33.037 31.700 -0.075 0.000 0.951 237 P HA -0.017 nan 4.420 nan 0.000 0.223 237 P C -0.230 176.495 177.300 -0.958 0.000 1.151 237 P CA 1.267 63.506 63.100 -1.434 0.000 0.787 237 P CB 0.025 30.339 31.700 -2.309 0.000 0.788 238 F N 0.143 120.015 119.950 -0.130 0.000 2.430 238 F HA 0.425 4.954 4.527 0.004 0.000 0.362 238 F C -0.123 175.783 175.800 0.178 0.000 1.103 238 F CA -1.322 56.693 58.000 0.025 0.000 1.045 238 F CB 0.678 39.700 39.000 0.036 0.000 1.276 238 F HN -0.224 nan 8.300 nan 0.000 0.444 239 F N 2.419 122.451 119.950 0.137 0.000 2.520 239 F HA 0.881 5.411 4.527 0.004 0.000 0.322 239 F C -0.485 175.351 175.800 0.059 0.000 1.103 239 F CA -0.650 57.406 58.000 0.093 0.000 0.926 239 F CB 1.265 40.308 39.000 0.070 0.000 1.154 239 F HN 0.594 nan 8.300 nan 0.000 0.453 240 A N 4.062 126.833 122.820 -0.083 0.000 2.522 240 A HA 0.275 4.598 4.320 0.005 0.000 0.291 240 A C -1.003 176.457 177.584 -0.207 0.000 1.039 240 A CA -0.704 51.174 52.037 -0.264 0.000 0.643 240 A CB 0.898 19.832 19.000 -0.109 0.000 1.310 240 A HN 0.645 nan 8.150 nan 0.000 0.436 241 D N 0.173 120.455 120.400 -0.196 0.000 2.271 241 D HA 0.067 4.710 4.640 0.005 0.000 0.206 241 D C -0.136 176.112 176.300 -0.087 0.000 0.967 241 D CA 0.992 54.913 54.000 -0.130 0.000 0.867 241 D CB 0.269 40.991 40.800 -0.130 0.000 0.960 241 D HN 0.425 nan 8.370 nan 0.000 0.509 242 Q N 0.344 120.082 119.800 -0.104 0.000 2.312 242 Q HA 0.279 4.621 4.340 0.005 0.000 0.263 242 Q C -1.919 173.971 176.000 -0.182 0.000 0.995 242 Q CA -2.150 53.584 55.803 -0.116 0.000 0.853 242 Q CB 1.819 30.493 28.738 -0.107 0.000 1.300 242 Q HN -0.170 nan 8.270 nan 0.000 0.448 243 P HA -0.198 nan 4.420 nan 0.000 0.218 243 P C 1.017 177.819 177.300 -0.829 0.000 1.152 243 P CA 1.456 64.270 63.100 -0.476 0.000 0.857 243 P CB 0.191 31.648 31.700 -0.406 0.000 0.787 244 I N -1.113 119.146 120.570 -0.518 0.000 2.226 244 I HA -0.278 3.895 4.170 0.005 0.000 0.245 244 I C 2.438 178.428 176.117 -0.211 0.000 1.100 244 I CA 1.620 62.702 61.300 -0.363 0.000 1.374 244 I CB -0.925 36.993 38.000 -0.136 0.000 1.057 244 I HN -0.053 nan 8.210 nan 0.000 0.413 245 Q N 0.488 120.190 119.800 -0.164 0.000 2.167 245 Q HA -0.123 4.220 4.340 0.005 0.000 0.202 245 Q C 2.328 178.294 176.000 -0.056 0.000 0.970 245 Q CA 1.382 57.133 55.803 -0.087 0.000 0.855 245 Q CB -0.141 28.547 28.738 -0.084 0.000 0.911 245 Q HN 0.544 nan 8.270 nan 0.000 0.438 246 I N -0.413 120.099 120.570 -0.096 0.000 2.179 246 I HA -0.285 3.888 4.170 0.005 0.000 0.242 246 I C 1.691 177.847 176.117 0.066 0.000 1.088 246 I CA 1.019 62.324 61.300 0.007 0.000 1.357 246 I CB -0.331 37.676 38.000 0.011 0.000 1.051 246 I HN 0.208 nan 8.210 nan 0.000 0.409 247 Y N 1.387 121.654 120.300 -0.055 0.000 2.128 247 Y HA -0.280 4.273 4.550 0.005 0.000 0.284 247 Y C 3.025 178.854 175.900 -0.119 0.000 1.154 247 Y CA 1.231 59.267 58.100 -0.105 0.000 1.149 247 Y CB -1.576 36.834 38.460 -0.084 0.000 0.976 247 Y HN 0.311 nan 8.280 nan 0.000 0.505 248 E N 1.333 121.586 120.200 0.088 0.000 2.068 248 E HA -0.315 4.038 4.350 0.005 0.000 0.207 248 E C 1.951 178.546 176.600 -0.009 0.000 1.032 248 E CA 2.525 58.940 56.400 0.025 0.000 0.839 248 E CB -1.018 nan 29.700 nan 0.000 0.758 248 E HN 0.671 nan 8.360 nan 0.000 0.457 249 K N -0.441 119.956 120.400 -0.004 0.000 2.057 249 K HA 0.053 4.376 4.320 0.005 0.000 0.206 249 K C 2.464 178.932 176.600 -0.221 0.000 1.050 249 K CA 1.363 57.650 56.287 0.001 0.000 0.935 249 K CB -0.289 32.311 32.500 0.166 0.000 0.715 249 K HN 0.431 nan 8.250 nan 0.000 0.439 250 I N 1.112 121.411 120.570 -0.452 0.000 2.076 250 I HA -0.303 3.870 4.170 0.005 0.000 0.237 250 I C 2.318 178.225 176.117 -0.349 0.000 1.059 250 I CA 1.267 62.135 61.300 -0.720 0.000 1.317 250 I CB -0.418 37.271 38.000 -0.517 0.000 1.037 250 I HN -0.096 nan 8.210 nan 0.000 0.398 251 V N 0.750 120.521 119.914 -0.238 0.000 2.453 251 V HA -0.319 3.804 4.120 0.005 0.000 0.252 251 V C 2.664 178.704 176.094 -0.090 0.000 1.068 251 V CA 2.160 64.357 62.300 -0.172 0.000 1.070 251 V CB -0.987 30.757 31.823 -0.131 0.000 0.664 251 V HN 0.650 nan 8.190 nan 0.000 0.461 252 S N 0.731 116.396 115.700 -0.059 0.000 2.353 252 S HA -0.048 4.425 4.470 0.005 0.000 0.222 252 S C 1.651 176.270 174.600 0.032 0.000 1.035 252 S CA 1.654 59.850 58.200 -0.006 0.000 1.025 252 S CB -0.646 62.562 63.200 0.013 0.000 0.902 252 S HN 1.711 nan 8.310 nan 0.000 0.440 253 G N -0.091 108.754 108.800 0.074 0.000 2.370 253 G HA2 0.233 4.196 3.960 0.005 0.000 0.268 253 G HA3 0.233 4.196 3.960 0.005 0.000 0.268 253 G C -0.198 174.782 174.900 0.133 0.000 1.122 253 G CA 0.472 45.668 45.100 0.160 0.000 0.963 253 G HN 1.261 nan 8.290 nan 0.000 0.500 254 K N -1.093 119.395 120.400 0.146 0.000 2.541 254 K HA 1.008 5.331 4.320 0.005 0.000 0.250 254 K C -0.043 176.587 176.600 0.051 0.000 0.950 254 K CA -0.132 56.193 56.287 0.065 0.000 0.805 254 K CB 2.075 34.596 32.500 0.034 0.000 1.166 254 K HN 1.919 nan 8.250 nan 0.000 0.430 255 V N -1.742 118.083 119.914 -0.148 0.000 2.823 255 V HA 0.882 5.004 4.120 0.005 0.000 0.312 255 V C -0.361 175.409 176.094 -0.539 0.000 1.072 255 V CA -1.126 60.942 62.300 -0.386 0.000 0.937 255 V CB 1.993 33.463 31.823 -0.589 0.000 1.013 255 V HN 0.663 nan 8.190 nan 0.000 0.430 256 R N 2.502 122.738 120.500 -0.440 0.000 2.445 256 R HA 0.724 5.067 4.340 0.005 0.000 0.308 256 R C -1.236 174.853 176.300 -0.351 0.000 0.961 256 R CA -0.432 55.452 56.100 -0.360 0.000 0.862 256 R CB 1.522 31.735 30.300 -0.146 0.000 1.144 256 R HN 0.714 nan 8.270 nan 0.000 0.447 257 F N 2.376 122.241 119.950 -0.142 0.000 2.420 257 F HA 0.516 5.045 4.527 0.004 0.000 0.342 257 F C -1.505 173.944 175.800 -0.586 0.000 1.113 257 F CA -3.085 54.643 58.000 -0.454 0.000 1.059 257 F CB 0.674 39.487 39.000 -0.312 0.000 1.128 257 F HN 0.368 nan 8.300 nan 0.000 0.475 258 P HA 0.034 nan 4.420 nan 0.000 0.268 258 P C 0.754 177.762 177.300 -0.486 0.000 1.208 258 P CA 0.072 62.796 63.100 -0.626 0.000 0.777 258 P CB 0.612 31.743 31.700 -0.948 0.000 0.875 259 S N 1.216 116.788 115.700 -0.213 0.000 2.399 259 S HA -0.239 4.234 4.470 0.005 0.000 0.231 259 S C 1.553 176.128 174.600 -0.041 0.000 1.022 259 S CA 1.535 59.687 58.200 -0.080 0.000 0.983 259 S CB -1.335 61.867 63.200 0.005 0.000 0.803 259 S HN 0.716 nan 8.310 nan 0.000 0.480 260 H N -1.014 118.079 119.070 0.037 0.000 2.547 260 H HA 0.362 4.921 4.556 0.005 0.000 0.272 260 H C -0.037 175.398 175.328 0.178 0.000 0.989 260 H CA -0.353 55.748 56.048 0.088 0.000 1.214 260 H CB -0.671 29.139 29.762 0.080 0.000 1.389 260 H HN 0.280 nan 8.280 nan 0.000 0.577 261 F N 3.099 122.786 119.950 -0.439 0.000 2.578 261 F HA 0.074 4.603 4.527 0.004 0.000 0.376 261 F C 1.084 176.774 175.800 -0.184 0.000 1.085 261 F CA -0.570 57.236 58.000 -0.323 0.000 1.260 261 F CB 0.212 38.944 39.000 -0.447 0.000 1.095 261 F HN 0.317 nan 8.300 nan 0.000 0.573 262 S N 1.312 117.013 115.700 0.002 0.000 2.603 262 S HA 0.185 4.658 4.470 0.005 0.000 0.268 262 S C 1.166 175.738 174.600 -0.046 0.000 1.317 262 S CA -0.182 58.023 58.200 0.007 0.000 1.012 262 S CB 1.102 64.333 63.200 0.051 0.000 0.926 262 S HN 0.627 nan 8.310 nan 0.000 0.539 263 S N 1.015 116.704 115.700 -0.017 0.000 2.368 263 S HA -0.149 4.324 4.470 0.005 0.000 0.224 263 S C 1.143 175.723 174.600 -0.033 0.000 1.029 263 S CA 1.159 59.338 58.200 -0.034 0.000 0.988 263 S CB -0.915 62.282 63.200 -0.005 0.000 0.838 263 S HN 0.777 nan 8.310 nan 0.000 0.462 264 D N 1.836 122.256 120.400 0.033 0.000 2.126 264 D HA -0.105 4.538 4.640 0.005 0.000 0.190 264 D C 1.913 178.215 176.300 0.003 0.000 1.001 264 D CA 1.229 55.308 54.000 0.133 0.000 0.841 264 D CB -0.674 40.267 40.800 0.234 0.000 0.949 264 D HN 0.343 nan 8.370 nan 0.000 0.446 265 L N 1.344 122.428 121.223 -0.232 0.000 2.012 265 L HA -0.188 4.155 4.340 0.005 0.000 0.210 265 L C 1.895 178.338 176.870 -0.711 0.000 1.073 265 L CA 1.889 56.246 54.840 -0.806 0.000 0.748 265 L CB -0.530 40.994 42.059 -0.892 0.000 0.891 265 L HN -0.082 nan 8.230 nan 0.000 0.431 266 K N -0.659 119.391 120.400 -0.585 0.000 2.103 266 K HA -0.215 4.107 4.320 0.005 0.000 0.207 266 K C 1.995 178.276 176.600 -0.531 0.000 1.048 266 K CA 1.540 57.313 56.287 -0.857 0.000 0.930 266 K CB -0.403 31.738 32.500 -0.599 0.000 0.716 266 K HN 0.539 nan 8.250 nan 0.000 0.444 267 D N 1.125 121.367 120.400 -0.263 0.000 2.123 267 D HA -0.138 4.505 4.640 0.005 0.000 0.200 267 D C 1.904 178.036 176.300 -0.280 0.000 0.976 267 D CA 0.603 54.532 54.000 -0.118 0.000 0.831 267 D CB 0.123 40.978 40.800 0.091 0.000 0.974 267 D HN 0.085 nan 8.370 nan 0.000 0.469 268 L N 0.830 121.748 121.223 -0.509 0.000 2.042 268 L HA -0.173 4.169 4.340 0.005 0.000 0.210 268 L C 2.536 179.095 176.870 -0.519 0.000 1.076 268 L CA 1.040 55.384 54.840 -0.826 0.000 0.749 268 L CB -0.474 41.083 42.059 -0.838 0.000 0.893 268 L HN 0.139 nan 8.230 nan 0.000 0.432 269 L N -0.643 120.316 121.223 -0.439 0.000 2.093 269 L HA -0.195 4.148 4.340 0.005 0.000 0.208 269 L C 2.782 179.601 176.870 -0.085 0.000 1.085 269 L CA 0.981 55.681 54.840 -0.234 0.000 0.755 269 L CB -0.466 41.512 42.059 -0.136 0.000 0.904 269 L HN 0.225 nan 8.230 nan 0.000 0.435 270 R N -0.069 120.411 120.500 -0.034 0.000 2.120 270 R HA -0.120 4.223 4.340 0.005 0.000 0.234 270 R C 1.880 178.125 176.300 -0.091 0.000 1.123 270 R CA 1.169 57.286 56.100 0.028 0.000 0.975 270 R CB -0.293 30.047 30.300 0.067 0.000 0.866 270 R HN 0.472 nan 8.270 nan 0.000 0.446 271 N N 0.285 118.818 118.700 -0.278 0.000 2.416 271 N HA -0.029 4.714 4.740 0.005 0.000 0.177 271 N C 1.749 177.147 175.510 -0.186 0.000 1.036 271 N CA 0.739 53.542 53.050 -0.411 0.000 0.901 271 N CB 0.223 37.974 38.487 -1.228 0.000 0.976 271 N HN 0.211 nan 8.380 nan 0.000 0.444 272 L N 0.440 121.579 121.223 -0.139 0.000 2.102 272 L HA 0.077 4.419 4.340 0.005 0.000 0.202 272 L C 0.920 177.788 176.870 -0.003 0.000 1.076 272 L CA 0.621 55.477 54.840 0.027 0.000 0.761 272 L CB -0.170 41.901 42.059 0.020 0.000 0.921 272 L HN -0.025 nan 8.230 nan 0.000 0.444 273 L N 1.468 122.570 121.223 -0.202 0.000 2.583 273 L HA 0.153 4.496 4.340 0.005 0.000 0.239 273 L C -0.139 176.742 176.870 0.018 0.000 1.347 273 L CA -0.212 54.309 54.840 -0.531 0.000 1.246 273 L CB -0.321 41.370 42.059 -0.614 0.000 1.496 273 L HN 0.155 nan 8.230 nan 0.000 0.413 274 Q N 0.654 120.642 119.800 0.314 0.000 2.381 274 Q HA 0.150 4.493 4.340 0.005 0.000 0.263 274 Q C 0.507 176.770 176.000 0.438 0.000 1.030 274 Q CA -0.335 55.652 55.803 0.306 0.000 0.772 274 Q CB 1.869 30.722 28.738 0.191 0.000 1.232 274 Q HN 0.240 nan 8.270 nan 0.000 0.476 275 V N 1.426 121.565 119.914 0.375 0.000 2.759 275 V HA 0.026 4.149 4.120 0.005 0.000 0.256 275 V C 0.441 176.583 176.094 0.081 0.000 1.080 275 V CA 1.424 63.825 62.300 0.169 0.000 1.101 275 V CB -0.151 31.705 31.823 0.055 0.000 0.698 275 V HN 0.743 nan 8.190 nan 0.000 0.477 276 D N 0.345 120.812 120.400 0.111 0.000 2.346 276 D HA 0.091 4.734 4.640 0.005 0.000 0.260 276 D C 0.920 177.279 176.300 0.098 0.000 1.252 276 D CA 0.206 54.255 54.000 0.081 0.000 0.895 276 D CB 1.124 41.972 40.800 0.081 0.000 1.097 276 D HN 0.352 nan 8.370 nan 0.000 0.489 277 L N 3.277 124.540 121.223 0.067 0.000 2.127 277 L HA -0.156 4.187 4.340 0.005 0.000 0.211 277 L C 2.163 179.083 176.870 0.084 0.000 1.089 277 L CA 1.269 56.153 54.840 0.074 0.000 0.757 277 L CB -0.030 42.050 42.059 0.035 0.000 0.899 277 L HN 0.439 nan 8.230 nan 0.000 0.434 278 T N -1.936 112.660 114.554 0.070 0.000 3.107 278 T HA 0.034 4.386 4.350 0.005 0.000 0.249 278 T C 1.378 176.128 174.700 0.083 0.000 1.096 278 T CA 0.311 62.450 62.100 0.064 0.000 1.012 278 T CB 0.003 68.898 68.868 0.044 0.000 0.977 278 T HN 0.240 nan 8.240 nan 0.000 0.527 279 K N 0.387 120.852 120.400 0.109 0.000 2.374 279 K HA 0.259 4.582 4.320 0.005 0.000 0.202 279 K C 0.733 177.455 176.600 0.203 0.000 1.040 279 K CA -0.279 56.092 56.287 0.140 0.000 1.085 279 K CB 0.766 33.338 32.500 0.120 0.000 0.873 279 K HN 0.049 nan 8.250 nan 0.000 0.539 280 R N 1.347 121.970 120.500 0.205 0.000 2.254 280 R HA 0.130 4.473 4.340 0.005 0.000 0.318 280 R C -0.811 175.668 176.300 0.300 0.000 1.031 280 R CA -0.494 55.762 56.100 0.261 0.000 0.905 280 R CB 0.317 30.781 30.300 0.273 0.000 1.050 280 R HN -0.211 nan 8.270 nan 0.000 0.456 281 F N 2.893 122.855 119.950 0.020 0.000 2.629 281 F HA 0.106 4.635 4.527 0.004 0.000 0.377 281 F C 1.717 177.372 175.800 -0.243 0.000 1.101 281 F CA 1.754 59.701 58.000 -0.087 0.000 1.301 281 F CB 0.851 39.803 39.000 -0.080 0.000 1.062 281 F HN 0.922 nan 8.300 nan 0.000 0.583 282 G N 2.903 111.486 108.800 -0.361 0.000 2.213 282 G HA2 -0.339 3.624 3.960 0.005 0.000 0.236 282 G HA3 -0.339 3.624 3.960 0.005 0.000 0.236 282 G C 0.975 175.763 174.900 -0.187 0.000 0.991 282 G CA 0.302 44.935 45.100 -0.777 0.000 0.629 282 G HN 0.682 nan 8.290 nan 0.000 0.517 283 N N -0.153 118.536 118.700 -0.019 0.000 2.184 283 N HA 0.329 5.072 4.740 0.005 0.000 0.206 283 N C 0.825 176.340 175.510 0.009 0.000 1.151 283 N CA -0.145 52.940 53.050 0.060 0.000 0.878 283 N CB 0.260 38.820 38.487 0.123 0.000 1.014 283 N HN 0.456 nan 8.380 nan 0.000 0.512 284 L N 0.837 122.032 121.223 -0.048 0.000 2.397 284 L HA 0.274 4.617 4.340 0.005 0.000 0.266 284 L C 1.847 178.673 176.870 -0.074 0.000 1.040 284 L CA -0.656 54.151 54.840 -0.055 0.000 0.800 284 L CB 0.729 42.740 42.059 -0.080 0.000 1.324 284 L HN -0.018 nan 8.230 nan 0.000 0.469 285 K N -0.388 119.975 120.400 -0.062 0.000 2.173 285 K HA -0.184 4.139 4.320 0.005 0.000 0.207 285 K C 0.685 177.239 176.600 -0.078 0.000 1.046 285 K CA 2.008 58.261 56.287 -0.057 0.000 0.929 285 K CB -0.198 32.275 32.500 -0.044 0.000 0.720 285 K HN 0.526 nan 8.250 nan 0.000 0.453 286 N N 0.741 119.370 118.700 -0.119 0.000 2.205 286 N HA 0.087 4.830 4.740 0.005 0.000 0.201 286 N C 0.815 176.223 175.510 -0.171 0.000 1.128 286 N CA 0.747 53.714 53.050 -0.137 0.000 0.867 286 N CB 1.062 39.454 38.487 -0.158 0.000 0.996 286 N HN 0.487 nan 8.380 nan 0.000 0.503 287 G N 1.261 109.955 108.800 -0.175 0.000 2.566 287 G HA2 -0.384 3.578 3.960 0.005 0.000 0.280 287 G HA3 -0.384 3.578 3.960 0.005 0.000 0.280 287 G C 1.115 175.836 174.900 -0.300 0.000 1.225 287 G CA 0.824 45.819 45.100 -0.176 0.000 0.966 287 G HN 0.153 nan 8.290 nan 0.000 0.560 288 V N -0.827 118.930 119.914 -0.260 0.000 2.688 288 V HA -0.167 3.956 4.120 0.005 0.000 0.256 288 V C 2.296 178.165 176.094 -0.376 0.000 1.084 288 V CA 2.897 64.963 62.300 -0.389 0.000 1.103 288 V CB -1.101 30.584 31.823 -0.229 0.000 0.688 288 V HN 0.637 nan 8.190 nan 0.000 0.480 289 N N 0.737 119.259 118.700 -0.297 0.000 2.289 289 N HA -0.156 4.587 4.740 0.005 0.000 0.184 289 N C 1.451 176.811 175.510 -0.249 0.000 1.016 289 N CA 1.306 54.198 53.050 -0.264 0.000 0.872 289 N CB -0.308 38.064 38.487 -0.192 0.000 0.973 289 N HN 0.500 nan 8.380 nan 0.000 0.433 290 D N 0.499 120.680 120.400 -0.365 0.000 2.178 290 D HA -0.070 4.573 4.640 0.005 0.000 0.201 290 D C 1.762 177.942 176.300 -0.200 0.000 0.980 290 D CA 0.773 54.453 54.000 -0.535 0.000 0.842 290 D CB 0.009 40.071 40.800 -1.230 0.000 0.948 290 D HN 0.359 nan 8.370 nan 0.000 0.472 291 I N 0.426 120.918 120.570 -0.130 0.000 2.400 291 I HA -0.142 4.031 4.170 0.005 0.000 0.248 291 I C 2.123 178.322 176.117 0.138 0.000 1.109 291 I CA 0.752 62.137 61.300 0.141 0.000 1.425 291 I CB 0.055 38.022 38.000 -0.055 0.000 1.094 291 I HN -0.154 nan 8.210 nan 0.000 0.425 292 K N 0.692 120.982 120.400 -0.183 0.000 2.283 292 K HA -0.069 4.254 4.320 0.005 0.000 0.202 292 K C 1.017 177.720 176.600 0.172 0.000 1.048 292 K CA 1.134 57.249 56.287 -0.286 0.000 0.948 292 K CB -0.199 31.786 32.500 -0.859 0.000 0.742 292 K HN 0.411 nan 8.250 nan 0.000 0.458 293 N N -0.252 118.544 118.700 0.160 0.000 2.203 293 N HA -0.027 4.716 4.740 0.005 0.000 0.207 293 N C -0.103 175.584 175.510 0.295 0.000 1.130 293 N CA -0.217 52.954 53.050 0.201 0.000 0.861 293 N CB 0.389 38.922 38.487 0.077 0.000 1.005 293 N HN 0.140 nan 8.380 nan 0.000 0.507 294 H N 1.592 120.876 119.070 0.356 0.000 2.679 294 H HA 0.113 4.671 4.556 0.004 0.000 0.369 294 H C 0.767 176.301 175.328 0.343 0.000 1.178 294 H CA 0.521 56.797 56.048 0.380 0.000 1.419 294 H CB 1.013 31.065 29.762 0.484 0.000 1.458 294 H HN -0.071 nan 8.280 nan 0.000 0.605 295 K N 2.591 122.923 120.400 -0.113 0.000 2.211 295 K HA -0.167 4.156 4.320 0.005 0.000 0.203 295 K C 1.977 178.690 176.600 0.188 0.000 1.050 295 K CA 0.630 56.923 56.287 0.011 0.000 0.945 295 K CB -0.220 32.203 32.500 -0.129 0.000 0.732 295 K HN 0.632 nan 8.250 nan 0.000 0.451 296 W N 0.798 122.208 121.300 0.183 0.000 2.350 296 W HA -0.151 4.511 4.660 0.005 0.000 0.289 296 W C 1.025 177.468 176.519 -0.127 0.000 1.215 296 W CA 1.239 58.567 57.345 -0.029 0.000 1.236 296 W CB -0.174 29.187 29.460 -0.165 0.000 1.130 296 W HN -0.085 nan 8.180 nan 0.000 0.541 297 F N -0.128 119.960 119.950 0.231 0.000 2.660 297 F HA 0.297 4.826 4.527 0.004 0.000 0.302 297 F C 2.036 177.856 175.800 0.034 0.000 1.103 297 F CA 0.442 58.482 58.000 0.067 0.000 1.340 297 F CB -0.939 38.300 39.000 0.397 0.000 1.048 297 F HN -0.086 nan 8.300 nan 0.000 0.551 298 A N -0.767 122.145 122.820 0.155 0.000 2.131 298 A HA -0.164 4.159 4.320 0.005 0.000 0.220 298 A C 2.290 179.889 177.584 0.024 0.000 1.158 298 A CA 2.129 54.228 52.037 0.104 0.000 0.665 298 A CB -0.791 18.243 19.000 0.057 0.000 0.795 298 A HN 0.278 nan 8.150 nan 0.000 0.460 299 T N -0.517 114.003 114.554 -0.057 0.000 3.057 299 T HA 0.072 4.425 4.350 0.005 0.000 0.254 299 T C 0.567 175.181 174.700 -0.143 0.000 1.094 299 T CA 0.867 62.899 62.100 -0.113 0.000 1.088 299 T CB -0.162 68.594 68.868 -0.187 0.000 0.934 299 T HN 0.423 nan 8.240 nan 0.000 0.497 300 T N 2.809 117.254 114.554 -0.182 0.000 2.794 300 T HA 0.201 4.554 4.350 0.005 0.000 0.296 300 T C -0.447 174.010 174.700 -0.405 0.000 0.949 300 T CA -0.505 61.370 62.100 -0.376 0.000 1.101 300 T CB 1.029 69.490 68.868 -0.679 0.000 0.905 300 T HN 0.016 nan 8.240 nan 0.000 0.516 301 D N 2.069 122.292 120.400 -0.296 0.000 2.428 301 D HA 0.171 4.814 4.640 0.005 0.000 0.221 301 D C 0.284 176.493 176.300 -0.152 0.000 1.123 301 D CA -0.770 53.141 54.000 -0.148 0.000 0.869 301 D CB 0.380 41.152 40.800 -0.048 0.000 1.032 301 D HN 0.582 nan 8.370 nan 0.000 0.506 302 W N 2.997 124.330 121.300 0.054 0.000 2.355 302 W HA -0.142 4.521 4.660 0.005 0.000 0.309 302 W C 2.030 178.618 176.519 0.116 0.000 1.206 302 W CA 0.197 57.583 57.345 0.069 0.000 1.284 302 W CB -0.313 29.170 29.460 0.037 0.000 1.145 302 W HN 0.449 nan 8.180 nan 0.000 0.502 303 I N 0.628 121.365 120.570 0.277 0.000 2.163 303 I HA -0.299 3.874 4.170 0.005 0.000 0.243 303 I C 2.577 178.810 176.117 0.193 0.000 1.085 303 I CA 1.868 63.284 61.300 0.193 0.000 1.347 303 I CB -1.498 36.566 38.000 0.108 0.000 1.044 303 I HN -0.024 nan 8.210 nan 0.000 0.408 304 A N 0.881 123.780 122.820 0.133 0.000 1.902 304 A HA -0.153 4.170 4.320 0.005 0.000 0.217 304 A C 2.332 180.017 177.584 0.169 0.000 1.181 304 A CA 1.508 53.613 52.037 0.113 0.000 0.623 304 A CB -0.719 18.322 19.000 0.068 0.000 0.818 304 A HN 0.339 nan 8.150 nan 0.000 0.443 305 I N -1.575 119.105 120.570 0.183 0.000 2.179 305 I HA -0.226 3.947 4.170 0.005 0.000 0.242 305 I C 2.419 178.767 176.117 0.385 0.000 1.088 305 I CA 1.681 63.131 61.300 0.250 0.000 1.357 305 I CB -1.524 36.526 38.000 0.084 0.000 1.051 305 I HN 0.594 nan 8.210 nan 0.000 0.409 306 Y N 2.088 122.536 120.300 0.247 0.000 2.207 306 Y HA -0.245 4.308 4.550 0.005 0.000 0.287 306 Y C 2.373 178.243 175.900 -0.049 0.000 1.156 306 Y CA 1.746 59.936 58.100 0.150 0.000 1.182 306 Y CB -0.187 38.312 38.460 0.065 0.000 0.979 306 Y HN 0.278 nan 8.280 nan 0.000 0.521 307 Q N 0.294 120.117 119.800 0.039 0.000 2.320 307 Q HA 0.133 4.476 4.340 0.005 0.000 0.201 307 Q C -0.211 175.693 176.000 -0.159 0.000 0.910 307 Q CA 0.033 55.778 55.803 -0.097 0.000 0.946 307 Q CB 0.261 29.022 28.738 0.039 0.000 1.062 307 Q HN 0.386 nan 8.270 nan 0.000 0.503 308 R N -0.268 120.142 120.500 -0.150 0.000 3.423 308 R HA -0.224 4.118 4.340 0.005 0.000 0.271 308 R C 0.334 176.578 176.300 -0.092 0.000 1.093 308 R CA 0.631 56.509 56.100 -0.371 0.000 0.730 308 R CB -1.384 28.549 30.300 -0.612 0.000 1.190 308 R HN 0.148 nan 8.270 nan 0.000 0.437 309 K N -0.137 120.318 120.400 0.093 0.000 2.399 309 K HA 0.155 4.478 4.320 0.005 0.000 0.196 309 K C 0.360 177.045 176.600 0.142 0.000 1.103 309 K CA 0.175 56.514 56.287 0.087 0.000 0.986 309 K CB 0.986 33.514 32.500 0.047 0.000 0.952 309 K HN -0.014 nan 8.250 nan 0.000 0.541 310 V N 2.937 123.000 119.914 0.248 0.000 2.572 310 V HA 0.007 4.130 4.120 0.005 0.000 0.291 310 V C 0.335 176.505 176.094 0.126 0.000 1.039 310 V CA -0.221 62.183 62.300 0.173 0.000 1.055 310 V CB 0.984 32.937 31.823 0.215 0.000 0.969 310 V HN 0.210 nan 8.190 nan 0.000 0.482 311 E N 3.410 123.583 120.200 -0.045 0.000 2.360 311 E HA 0.427 4.780 4.350 0.005 0.000 0.269 311 E C 0.105 176.461 176.600 -0.406 0.000 1.022 311 E CA -0.377 55.945 56.400 -0.130 0.000 0.887 311 E CB 1.101 30.726 29.700 -0.126 0.000 0.990 311 E HN 0.844 nan 8.360 nan 0.000 0.426 312 A N 5.212 127.753 122.820 -0.465 0.000 2.304 312 A HA 0.319 4.642 4.320 0.005 0.000 0.271 312 A C -1.520 175.683 177.584 -0.635 0.000 1.091 312 A CA -1.054 50.460 52.037 -0.871 0.000 0.812 312 A CB 0.263 18.946 19.000 -0.528 0.000 1.056 312 A HN 0.711 nan 8.150 nan 0.000 0.489 313 P HA 0.110 nan 4.420 nan 0.000 0.235 313 P C -0.512 176.574 177.300 -0.356 0.000 1.177 313 P CA 0.783 63.519 63.100 -0.606 0.000 0.785 313 P CB 0.220 31.347 31.700 -0.954 0.000 0.885 314 F N 0.939 120.623 119.950 -0.443 0.000 2.689 314 F HA 0.450 4.980 4.527 0.004 0.000 0.332 314 F C -1.490 174.217 175.800 -0.155 0.000 1.209 314 F CA -2.372 55.463 58.000 -0.275 0.000 1.028 314 F CB 0.838 39.686 39.000 -0.253 0.000 1.291 314 F HN -0.345 nan 8.300 nan 0.000 0.500 315 I N 8.076 128.670 120.570 0.040 0.000 2.390 315 I HA 0.328 4.500 4.170 0.005 0.000 0.283 315 I C -1.799 174.177 176.117 -0.234 0.000 1.016 315 I CA -1.618 59.592 61.300 -0.150 0.000 1.151 315 I CB 1.262 39.229 38.000 -0.055 0.000 1.293 315 I HN 0.442 nan 8.210 nan 0.000 0.458 332 E N 2.694 122.908 120.200 0.024 0.000 2.174 332 E HA 0.288 4.641 4.350 0.005 0.000 0.282 332 E C -0.703 175.913 176.600 0.026 0.000 0.992 332 E CA -0.204 56.213 56.400 0.027 0.000 0.803 332 E CB 1.596 31.314 29.700 0.029 0.000 1.090 332 E HN 0.381 nan 8.360 nan 0.000 0.396 333 E N 1.635 121.852 120.200 0.028 0.000 2.212 333 E HA 0.147 4.500 4.350 0.005 0.000 0.270 333 E C -0.253 176.367 176.600 0.033 0.000 0.956 333 E CA -0.743 55.673 56.400 0.027 0.000 0.825 333 E CB 1.525 31.240 29.700 0.024 0.000 1.167 333 E HN 0.433 nan 8.360 nan 0.000 0.400 334 E N 1.896 122.115 120.200 0.032 0.000 2.418 334 E HA 0.053 4.406 4.350 0.005 0.000 0.261 334 E C -0.467 176.161 176.600 0.045 0.000 1.070 334 E CA -0.049 56.374 56.400 0.038 0.000 0.931 334 E CB 0.457 30.177 29.700 0.033 0.000 0.954 334 E HN 0.341 nan 8.360 nan 0.000 0.439 335 I N 2.056 122.662 120.570 0.060 0.000 2.291 335 I HA 0.170 4.343 4.170 0.005 0.000 0.292 335 I C 0.364 176.523 176.117 0.071 0.000 1.064 335 I CA -0.602 60.743 61.300 0.076 0.000 1.269 335 I CB 0.385 38.460 38.000 0.125 0.000 1.418 335 I HN 0.481 nan 8.210 nan 0.000 0.485 336 R N 6.708 127.239 120.500 0.052 0.000 2.248 336 R HA 0.427 4.769 4.340 0.005 0.000 0.337 336 R C -0.852 175.478 176.300 0.050 0.000 1.085 336 R CA -0.269 55.857 56.100 0.044 0.000 0.934 336 R CB 0.427 30.744 30.300 0.030 0.000 1.034 336 R HN 0.485 nan 8.270 nan 0.000 0.465 340 N N 3.688 122.400 118.700 0.020 0.000 2.392 340 N HA 0.235 4.978 4.740 0.005 0.000 0.283 340 N C -0.696 174.829 175.510 0.025 0.000 1.003 340 N CA -0.296 52.767 53.050 0.020 0.000 0.892 340 N CB 2.217 40.714 38.487 0.017 0.000 1.193 340 N HN 0.293 nan 8.380 nan 0.000 0.487 341 E N 2.285 122.502 120.200 0.028 0.000 2.614 341 E HA -0.102 4.251 4.350 0.005 0.000 0.245 341 E C -0.496 176.125 176.600 0.035 0.000 1.039 341 E CA 0.152 56.573 56.400 0.035 0.000 0.948 341 E CB 0.267 29.991 29.700 0.040 0.000 0.937 341 E HN 0.104 nan 8.360 nan 0.000 0.498 342 K N 2.855 123.276 120.400 0.034 0.000 2.144 342 K HA 0.134 4.457 4.320 0.005 0.000 0.270 342 K C 0.207 176.856 176.600 0.081 0.000 1.005 342 K CA -0.601 55.710 56.287 0.041 0.000 0.932 342 K CB 0.882 33.395 32.500 0.022 0.000 1.021 342 K HN 0.709 nan 8.250 nan 0.000 0.462 343 C N 1.756 121.111 119.300 0.091 0.000 3.886 343 C HA -0.146 4.316 4.460 0.005 0.000 0.295 343 C C 1.974 177.053 174.990 0.149 0.000 1.411 343 C CA 0.407 59.502 59.018 0.127 0.000 2.059 343 C CB -2.588 25.312 27.740 0.267 0.000 1.329 343 C HN 1.025 nan 8.230 nan 0.000 0.670 344 G N 1.125 109.977 108.800 0.088 0.000 2.586 344 G HA2 -0.089 3.874 3.960 0.005 0.000 0.218 344 G HA3 -0.089 3.874 3.960 0.005 0.000 0.218 344 G C 1.618 176.549 174.900 0.053 0.000 1.216 344 G CA 2.482 47.631 45.100 0.081 0.000 0.786 344 G HN 1.047 nan 8.290 nan 0.000 0.583 345 K N 1.423 121.823 120.400 -0.001 0.000 2.097 345 K HA -0.067 4.256 4.320 0.005 0.000 0.206 345 K C 2.196 178.733 176.600 -0.106 0.000 1.049 345 K CA 2.054 58.319 56.287 -0.037 0.000 0.933 345 K CB -0.711 31.763 32.500 -0.044 0.000 0.717 345 K HN 0.663 nan 8.250 nan 0.000 0.442 346 E N -0.957 119.113 120.200 -0.217 0.000 2.347 346 E HA -0.052 4.301 4.350 0.005 0.000 0.196 346 E C 0.346 176.516 176.600 -0.717 0.000 1.008 346 E CA 0.591 56.706 56.400 -0.476 0.000 0.852 346 E CB -0.120 29.218 29.700 -0.604 0.000 0.783 346 E HN 0.623 nan 8.360 nan 0.000 0.505 347 F N 1.310 121.250 119.950 -0.017 0.000 2.764 347 F HA 0.211 4.741 4.527 0.005 0.000 0.310 347 F C 2.023 177.863 175.800 0.066 0.000 1.124 347 F CA -0.169 57.838 58.000 0.011 0.000 1.252 347 F CB 0.520 39.480 39.000 -0.067 0.000 1.010 347 F HN -0.043 nan 8.300 nan 0.000 0.518 348 S N 0.212 115.990 115.700 0.129 0.000 2.382 348 S HA -0.232 4.240 4.470 0.005 0.000 0.228 348 S C 1.823 176.493 174.600 0.116 0.000 1.027 348 S CA 1.830 60.096 58.200 0.109 0.000 0.991 348 S CB -0.216 63.010 63.200 0.044 0.000 0.823 348 S HN 0.482 nan 8.310 nan 0.000 0.469 349 E N -0.236 120.021 120.200 0.096 0.000 2.265 349 E HA 0.085 4.438 4.350 0.005 0.000 0.196 349 E C 0.569 177.237 176.600 0.113 0.000 0.996 349 E CA 0.406 56.847 56.400 0.068 0.000 0.832 349 E CB -0.126 29.586 29.700 0.021 0.000 0.756 349 E HN 0.648 nan 8.360 nan 0.000 0.491 350 F N 0.000 119.997 119.950 0.078 0.000 2.286 350 F HA 0.000 4.530 4.527 0.005 0.000 0.279 350 F CA 0.000 58.048 58.000 0.080 0.000 1.383 350 F CB 0.000 39.068 39.000 0.112 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574