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 2e0y_1_C DATA FIRST_RESID 30 DATA SEQUENCE PPVSYGVEED VFHPVRAKQG XVASVDATAT QVGVDILKEG GNAVDAAVAV DATA SEQUENCE GYALAVTHPQ AGNLGGGGFX LIRSKNGNTT AIDFREXAPA KATRDXFLDD DATA SEQUENCE QGNPDSKKSL TSHLASGTPG TVAGFSLALD KYGTXPLNKV VQPAFKLARD DATA SEQUENCE GFIVNDALAD DLKTYGSEVL PNHENSKAIF WKEGEPLKKG DTLVQANLAK DATA SEQUENCE SLEXIAENGP DEFYKGTIAE QIAQEXQKNG GLITKEDLAA YKAVERTPIS DATA SEQUENCE GDYRGYQVYS XPPPSSGGIH IVQILNILEN FDXKKYGFGS ADAXQIXAEA DATA SEQUENCE EKYAYADRSE YLGDPDFVKV PWQALTNKAY AKSIADQIDI NKAKPSSEIR DATA SEQUENCE PGKLAPYE 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.332 177.300 0.053 0.000 1.155 30 P CA 0.000 63.152 63.100 0.086 0.000 0.800 30 P CB 0.000 31.758 31.700 0.097 0.000 0.726 31 P HA 0.465 nan 4.420 nan 0.000 0.297 31 P C -0.670 176.666 177.300 0.059 0.000 1.303 31 P CA -0.318 62.823 63.100 0.068 0.000 0.753 31 P CB 0.590 32.327 31.700 0.061 0.000 1.281 32 V N -0.603 119.346 119.914 0.059 0.000 2.834 32 V HA 0.472 4.592 4.120 -0.000 0.000 0.313 32 V C 0.276 176.338 176.094 -0.053 0.000 1.060 32 V CA -0.401 61.883 62.300 -0.027 0.000 0.989 32 V CB 1.432 33.210 31.823 -0.075 0.000 1.041 32 V HN 0.788 nan 8.190 nan 0.000 0.459 33 S N 0.991 116.603 115.700 -0.148 0.000 2.594 33 S HA 0.536 5.006 4.470 -0.000 0.000 0.296 33 S C -0.504 173.991 174.600 -0.174 0.000 1.124 33 S CA -0.460 57.701 58.200 -0.066 0.000 1.011 33 S CB 0.734 63.927 63.200 -0.011 0.000 1.016 33 S HN 0.543 nan 8.310 nan 0.000 0.485 34 Y N 3.106 123.432 120.300 0.044 0.000 2.457 34 Y HA 0.432 4.982 4.550 -0.000 0.000 0.263 34 Y C 1.408 177.338 175.900 0.050 0.000 1.164 34 Y CA 0.387 58.513 58.100 0.044 0.000 1.274 34 Y CB 0.314 38.800 38.460 0.043 0.000 1.097 34 Y HN 1.004 nan 8.280 nan 0.000 0.523 35 G N 0.498 109.393 108.800 0.158 0.000 3.069 35 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 35 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 35 G C -0.986 174.001 174.900 0.144 0.000 1.161 35 G CA -0.710 44.472 45.100 0.137 0.000 0.804 35 G HN 0.480 nan 8.290 nan 0.000 0.608 36 V N -0.420 119.573 119.914 0.130 0.000 3.158 36 V HA 0.947 5.067 4.120 -0.000 0.000 0.315 36 V C 1.514 177.701 176.094 0.155 0.000 1.148 36 V CA 0.361 62.730 62.300 0.116 0.000 1.042 36 V CB 1.731 33.603 31.823 0.082 0.000 1.101 36 V HN 1.376 nan 8.190 nan 0.000 0.448 37 E N 1.025 121.288 120.200 0.106 0.000 2.118 37 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 37 E C 1.570 178.268 176.600 0.164 0.000 0.992 37 E CA 2.122 58.584 56.400 0.103 0.000 0.804 37 E CB -0.674 29.046 29.700 0.034 0.000 0.741 37 E HN 0.970 nan 8.360 nan 0.000 0.458 38 E N 0.998 121.259 120.200 0.101 0.000 2.418 38 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 38 E C -0.132 176.484 176.600 0.027 0.000 1.026 38 E CA 0.286 56.723 56.400 0.061 0.000 0.862 38 E CB -0.191 29.528 29.700 0.032 0.000 0.799 38 E HN 0.170 nan 8.360 nan 0.000 0.518 39 D N 1.074 121.489 120.400 0.026 0.000 2.378 39 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 39 D C 1.212 177.319 176.300 -0.322 0.000 1.180 39 D CA -0.048 53.881 54.000 -0.117 0.000 0.895 39 D CB 2.004 42.733 40.800 -0.118 0.000 1.192 39 D HN -0.098 nan 8.370 nan 0.000 0.438 40 V N 0.567 120.252 119.914 -0.381 0.000 2.535 40 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 40 V C 0.447 175.982 176.094 -0.932 0.000 1.045 40 V CA 1.046 62.972 62.300 -0.623 0.000 1.058 40 V CB -0.223 31.164 31.823 -0.726 0.000 0.689 40 V HN 0.323 nan 8.190 nan 0.000 0.461 41 F N 0.072 119.790 119.950 -0.387 0.000 2.444 41 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 41 F C 0.163 175.719 175.800 -0.406 0.000 1.121 41 F CA -0.893 56.914 58.000 -0.322 0.000 0.997 41 F CB 0.860 39.758 39.000 -0.169 0.000 1.130 41 F HN 0.043 nan 8.300 nan 0.000 0.454 42 H N 3.333 122.488 119.070 0.141 0.000 2.481 42 H HA 0.361 4.917 4.556 -0.000 0.000 0.333 42 H C -2.047 173.331 175.328 0.084 0.000 1.066 42 H CA -1.633 54.466 56.048 0.086 0.000 1.209 42 H CB 1.371 31.161 29.762 0.046 0.000 1.445 42 H HN 0.447 nan 8.280 nan 0.000 0.488 43 P HA 0.123 nan 4.420 nan 0.000 0.274 43 P C -0.045 177.320 177.300 0.108 0.000 1.246 43 P CA -0.557 62.614 63.100 0.119 0.000 0.795 43 P CB 1.158 32.919 31.700 0.102 0.000 1.006 44 V N 2.299 122.259 119.914 0.076 0.000 2.686 44 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 44 V C 1.073 177.199 176.094 0.053 0.000 1.055 44 V CA -0.167 62.167 62.300 0.058 0.000 1.050 44 V CB 0.212 32.060 31.823 0.042 0.000 0.984 44 V HN 0.488 nan 8.190 nan 0.000 0.482 45 R N 2.379 122.903 120.500 0.041 0.000 2.711 45 R HA 0.862 5.202 4.340 -0.000 0.000 0.284 45 R C -0.754 175.559 176.300 0.021 0.000 0.968 45 R CA -0.557 55.564 56.100 0.035 0.000 0.924 45 R CB 2.232 32.551 30.300 0.031 0.000 1.162 45 R HN 0.825 nan 8.270 nan 0.000 0.465 46 A N 1.421 124.252 122.820 0.019 0.000 2.594 46 A HA 0.369 4.689 4.320 -0.000 0.000 0.295 46 A C -0.432 177.155 177.584 0.006 0.000 1.071 46 A CA -0.735 51.308 52.037 0.011 0.000 0.685 46 A CB 1.756 20.763 19.000 0.012 0.000 1.285 46 A HN 0.756 nan 8.150 nan 0.000 0.405 47 K N -0.091 120.309 120.400 0.001 0.000 2.352 47 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 47 K C 1.244 177.843 176.600 -0.003 0.000 1.038 47 K CA 0.807 57.091 56.287 -0.004 0.000 1.023 47 K CB 0.524 33.019 32.500 -0.007 0.000 0.840 47 K HN 0.739 nan 8.250 nan 0.000 0.519 48 Q N -0.492 119.308 119.800 -0.000 0.000 2.619 48 Q HA 0.182 4.522 4.340 -0.000 0.000 0.195 48 Q C 0.790 176.792 176.000 0.002 0.000 0.910 48 Q CA 0.157 55.960 55.803 -0.000 0.000 0.862 48 Q CB 0.701 29.439 28.738 -0.001 0.000 1.123 48 Q HN 0.170 nan 8.270 nan 0.000 0.636 52 A N 3.028 125.844 122.820 -0.007 0.000 2.335 52 A HA 1.027 5.347 4.320 -0.000 0.000 0.304 52 A C -0.222 177.350 177.584 -0.020 0.000 1.118 52 A CA 0.161 52.192 52.037 -0.010 0.000 0.757 52 A CB 1.735 20.733 19.000 -0.004 0.000 1.188 52 A HN 1.764 nan 8.150 nan 0.000 0.460 53 S N 0.732 116.411 115.700 -0.035 0.000 2.671 53 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 53 S C 0.203 174.751 174.600 -0.087 0.000 1.165 53 S CA 0.172 58.337 58.200 -0.058 0.000 0.822 53 S CB 1.080 64.243 63.200 -0.062 0.000 1.150 53 S HN 1.459 nan 8.310 nan 0.000 0.479 54 V N 0.507 120.332 119.914 -0.147 0.000 3.380 54 V HA 0.205 4.325 4.120 -0.000 0.000 0.268 54 V C -0.041 175.927 176.094 -0.209 0.000 1.168 54 V CA 1.857 64.037 62.300 -0.200 0.000 1.156 54 V CB -1.082 30.533 31.823 -0.347 0.000 0.785 54 V HN 0.889 nan 8.190 nan 0.000 0.487 55 D N -1.778 118.517 120.400 -0.175 0.000 2.757 55 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 55 D C 0.844 177.099 176.300 -0.075 0.000 1.168 55 D CA 0.342 54.268 54.000 -0.123 0.000 0.870 55 D CB 2.008 42.722 40.800 -0.144 0.000 1.411 55 D HN 0.052 nan 8.370 nan 0.000 0.525 56 A N 2.550 125.343 122.820 -0.046 0.000 1.873 56 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 56 A C 1.966 179.527 177.584 -0.038 0.000 1.193 56 A CA 2.249 54.269 52.037 -0.030 0.000 0.629 56 A CB -1.002 17.992 19.000 -0.009 0.000 0.826 56 A HN 0.667 nan 8.150 nan 0.000 0.447 57 T N 0.277 114.797 114.554 -0.056 0.000 2.684 57 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 57 T C 2.214 176.872 174.700 -0.069 0.000 1.036 57 T CA 1.822 63.880 62.100 -0.070 0.000 1.148 57 T CB -0.539 68.251 68.868 -0.131 0.000 0.863 57 T HN 0.641 nan 8.240 nan 0.000 0.436 58 A N 1.157 123.928 122.820 -0.081 0.000 1.902 58 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 58 A C 2.572 180.131 177.584 -0.042 0.000 1.181 58 A CA 2.068 54.069 52.037 -0.059 0.000 0.623 58 A CB -1.275 17.689 19.000 -0.061 0.000 0.818 58 A HN 0.461 nan 8.150 nan 0.000 0.443 59 T N 0.227 114.755 114.554 -0.043 0.000 2.684 59 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 59 T C 2.047 176.734 174.700 -0.023 0.000 1.036 59 T CA 1.875 63.956 62.100 -0.031 0.000 1.148 59 T CB -0.294 68.558 68.868 -0.028 0.000 0.863 59 T HN 0.668 nan 8.240 nan 0.000 0.436 60 Q N 0.184 119.971 119.800 -0.022 0.000 2.170 60 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 60 Q C 2.501 178.492 176.000 -0.014 0.000 0.976 60 Q CA 0.928 56.722 55.803 -0.015 0.000 0.858 60 Q CB -0.335 28.396 28.738 -0.013 0.000 0.907 60 Q HN 0.332 nan 8.270 nan 0.000 0.433 61 V N 0.633 120.536 119.914 -0.018 0.000 2.295 61 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 61 V C 2.239 178.325 176.094 -0.014 0.000 1.049 61 V CA 2.073 64.365 62.300 -0.013 0.000 1.024 61 V CB -1.119 30.696 31.823 -0.012 0.000 0.648 61 V HN 0.551 nan 8.190 nan 0.000 0.447 62 G N -0.436 108.353 108.800 -0.018 0.000 2.418 62 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 62 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 62 G C 1.680 176.571 174.900 -0.015 0.000 1.158 62 G CA 1.197 46.285 45.100 -0.021 0.000 0.771 62 G HN 0.379 nan 8.290 nan 0.000 0.545 63 V N 1.389 121.296 119.914 -0.012 0.000 2.343 63 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 63 V C 2.552 178.642 176.094 -0.007 0.000 1.051 63 V CA 2.164 64.459 62.300 -0.008 0.000 1.036 63 V CB -0.400 31.419 31.823 -0.006 0.000 0.654 63 V HN 0.268 nan 8.190 nan 0.000 0.451 64 D N -0.101 120.295 120.400 -0.007 0.000 2.144 64 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 64 D C 2.088 178.384 176.300 -0.006 0.000 0.984 64 D CA 1.029 55.026 54.000 -0.005 0.000 0.834 64 D CB -0.139 40.659 40.800 -0.003 0.000 0.955 64 D HN 0.269 nan 8.370 nan 0.000 0.465 65 I N 0.644 121.208 120.570 -0.010 0.000 2.252 65 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 65 I C 2.435 178.545 176.117 -0.011 0.000 1.102 65 I CA 0.709 62.001 61.300 -0.012 0.000 1.385 65 I CB -0.802 37.186 38.000 -0.019 0.000 1.064 65 I HN 0.068 nan 8.210 nan 0.000 0.414 66 L N 0.266 121.483 121.223 -0.010 0.000 2.056 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 66 L C 2.498 179.365 176.870 -0.005 0.000 1.078 66 L CA 1.321 56.156 54.840 -0.008 0.000 0.749 66 L CB -0.582 41.473 42.059 -0.007 0.000 0.901 66 L HN 0.181 nan 8.230 nan 0.000 0.433 67 K N 0.179 120.576 120.400 -0.005 0.000 2.147 67 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 67 K C 1.805 178.404 176.600 -0.003 0.000 1.049 67 K CA 1.217 57.502 56.287 -0.003 0.000 0.936 67 K CB -0.035 32.464 32.500 -0.002 0.000 0.722 67 K HN 0.358 nan 8.250 nan 0.000 0.446 68 E N -0.854 119.344 120.200 -0.004 0.000 2.427 68 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 68 E C 0.879 177.476 176.600 -0.004 0.000 1.028 68 E CA 0.475 56.873 56.400 -0.004 0.000 0.864 68 E CB 0.400 30.097 29.700 -0.005 0.000 0.813 68 E HN 0.508 nan 8.360 nan 0.000 0.514 69 G N 0.400 109.197 108.800 -0.005 0.000 2.192 69 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 69 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 69 G C 0.487 175.384 174.900 -0.005 0.000 0.999 69 G CA -0.443 44.655 45.100 -0.004 0.000 0.659 69 G HN 0.461 nan 8.290 nan 0.000 0.503 70 G N 0.497 109.293 108.800 -0.007 0.000 2.569 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.249 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.249 70 G C 0.423 175.320 174.900 -0.006 0.000 1.216 70 G CA 0.508 45.603 45.100 -0.008 0.000 0.845 70 G HN 0.915 nan 8.290 nan 0.000 0.568 71 N N -0.256 118.443 118.700 -0.002 0.000 2.476 71 N HA 0.437 5.177 4.740 -0.000 0.000 0.287 71 N C 1.454 176.961 175.510 -0.005 0.000 1.262 71 N CA 0.021 53.071 53.050 0.001 0.000 0.980 71 N CB 0.463 38.957 38.487 0.011 0.000 1.163 71 N HN 0.445 nan 8.380 nan 0.000 0.592 72 A N -0.261 122.556 122.820 -0.005 0.000 1.908 72 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 72 A C 2.124 179.697 177.584 -0.018 0.000 1.181 72 A CA 1.976 54.006 52.037 -0.012 0.000 0.627 72 A CB -1.196 17.796 19.000 -0.013 0.000 0.818 72 A HN 0.433 nan 8.150 nan 0.000 0.445 73 V N 0.594 120.505 119.914 -0.006 0.000 2.307 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 73 V C 2.209 178.284 176.094 -0.033 0.000 1.045 73 V CA 2.227 64.525 62.300 -0.004 0.000 1.024 73 V CB -0.802 31.054 31.823 0.055 0.000 0.651 73 V HN 0.533 nan 8.190 nan 0.000 0.449 74 D N 0.663 121.050 120.400 -0.020 0.000 2.106 74 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 74 D C 2.222 178.488 176.300 -0.057 0.000 0.997 74 D CA 1.882 55.861 54.000 -0.034 0.000 0.834 74 D CB -0.323 40.465 40.800 -0.021 0.000 0.956 74 D HN 0.461 nan 8.370 nan 0.000 0.448 75 A N 1.128 123.920 122.820 -0.047 0.000 1.930 75 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 75 A C 2.343 179.880 177.584 -0.079 0.000 1.175 75 A CA 2.150 54.157 52.037 -0.050 0.000 0.627 75 A CB -0.637 18.343 19.000 -0.032 0.000 0.815 75 A HN 0.245 nan 8.150 nan 0.000 0.443 76 A N -0.574 122.189 122.820 -0.094 0.000 1.933 76 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 76 A C 2.207 179.608 177.584 -0.305 0.000 1.175 76 A CA 1.825 53.779 52.037 -0.138 0.000 0.628 76 A CB -0.824 18.117 19.000 -0.097 0.000 0.814 76 A HN 0.383 nan 8.150 nan 0.000 0.444 77 V N -0.342 119.365 119.914 -0.344 0.000 2.453 77 V HA -0.178 3.941 4.120 -0.000 0.000 0.247 77 V C 3.020 178.967 176.094 -0.246 0.000 1.048 77 V CA 1.705 63.670 62.300 -0.559 0.000 1.049 77 V CB -1.094 30.549 31.823 -0.300 0.000 0.672 77 V HN 0.608 nan 8.190 nan 0.000 0.457 78 A N -0.113 122.641 122.820 -0.110 0.000 1.902 78 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 78 A C 2.384 179.970 177.584 0.003 0.000 1.181 78 A CA 2.042 54.068 52.037 -0.018 0.000 0.623 78 A CB -0.653 18.330 19.000 -0.030 0.000 0.818 78 A HN 0.331 nan 8.150 nan 0.000 0.443 79 V N -0.079 119.803 119.914 -0.052 0.000 2.343 79 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 79 V C 2.803 178.894 176.094 -0.006 0.000 1.051 79 V CA 1.907 64.189 62.300 -0.030 0.000 1.036 79 V CB -1.407 30.390 31.823 -0.043 0.000 0.654 79 V HN 0.617 nan 8.190 nan 0.000 0.451 80 G N -1.673 107.075 108.800 -0.086 0.000 2.418 80 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 80 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 80 G C 1.491 176.483 174.900 0.153 0.000 1.158 80 G CA 0.856 45.984 45.100 0.047 0.000 0.771 80 G HN 0.527 nan 8.290 nan 0.000 0.545 81 Y N 1.029 121.382 120.300 0.089 0.000 2.263 81 Y HA 0.151 4.700 4.550 -0.000 0.000 0.292 81 Y C 3.088 179.037 175.900 0.081 0.000 1.130 81 Y CA 0.771 58.946 58.100 0.124 0.000 1.179 81 Y CB -0.047 38.463 38.460 0.083 0.000 0.998 81 Y HN 0.264 nan 8.280 nan 0.000 0.532 82 A N 0.043 122.968 122.820 0.176 0.000 1.877 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 82 A C 2.143 179.755 177.584 0.047 0.000 1.186 82 A CA 1.508 53.594 52.037 0.082 0.000 0.620 82 A CB -1.081 17.934 19.000 0.025 0.000 0.822 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 L N -0.705 120.554 121.223 0.059 0.000 2.191 83 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 83 L C 2.859 179.797 176.870 0.114 0.000 1.103 83 L CA 0.783 55.669 54.840 0.077 0.000 0.769 83 L CB -0.396 41.715 42.059 0.085 0.000 0.908 83 L HN 0.450 nan 8.230 nan 0.000 0.438 84 A N -0.961 121.923 122.820 0.106 0.000 2.172 84 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 84 A C 2.095 179.763 177.584 0.140 0.000 1.154 84 A CA 1.148 53.244 52.037 0.100 0.000 0.701 84 A CB -0.200 18.834 19.000 0.058 0.000 0.789 84 A HN 0.246 nan 8.150 nan 0.000 0.465 85 V N -1.114 118.880 119.914 0.134 0.000 2.806 85 V HA -0.061 4.059 4.120 -0.000 0.000 0.239 85 V C 2.570 178.748 176.094 0.139 0.000 1.113 85 V CA 1.829 64.230 62.300 0.167 0.000 1.137 85 V CB -0.338 31.565 31.823 0.134 0.000 0.865 85 V HN 0.681 nan 8.190 nan 0.000 0.482 86 T N -2.689 111.801 114.554 -0.106 0.000 3.081 86 T HA -0.011 4.339 4.350 -0.000 0.000 0.255 86 T C 0.806 175.534 174.700 0.047 0.000 1.113 86 T CA 0.882 62.751 62.100 -0.384 0.000 1.082 86 T CB -0.248 68.262 68.868 -0.597 0.000 0.939 86 T HN 0.487 nan 8.240 nan 0.000 0.506 87 H N 1.570 120.648 119.070 0.013 0.000 2.511 87 H HA 0.362 4.918 4.556 -0.000 0.000 0.228 87 H C -2.118 173.240 175.328 0.049 0.000 1.424 87 H CA -2.047 54.023 56.048 0.037 0.000 1.321 87 H CB 1.151 30.914 29.762 0.001 0.000 1.720 87 H HN -0.015 nan 8.280 nan 0.000 0.512 88 P HA -0.230 nan 4.420 nan 0.000 0.222 88 P C 1.174 178.350 177.300 -0.206 0.000 1.142 88 P CA 0.930 64.005 63.100 -0.042 0.000 0.788 88 P CB 0.434 32.155 31.700 0.036 0.000 0.767 89 Q N -0.138 119.437 119.800 -0.375 0.000 2.170 89 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 89 Q C 1.643 177.466 176.000 -0.295 0.000 0.976 89 Q CA 2.136 57.714 55.803 -0.376 0.000 0.858 89 Q CB -0.765 27.703 28.738 -0.449 0.000 0.907 89 Q HN 0.309 nan 8.270 nan 0.000 0.433 90 A N 0.418 123.080 122.820 -0.263 0.000 1.857 90 A HA 0.397 4.716 4.320 -0.000 0.000 0.198 90 A C 1.195 178.797 177.584 0.030 0.000 1.775 90 A CA 0.334 52.333 52.037 -0.063 0.000 1.281 90 A CB -0.359 18.664 19.000 0.038 0.000 1.355 90 A HN 0.366 nan 8.150 nan 0.000 0.417 91 G N 1.020 109.893 108.800 0.121 0.000 2.484 91 G HA2 0.401 4.361 3.960 -0.000 0.000 0.235 91 G HA3 0.401 4.361 3.960 -0.000 0.000 0.235 91 G C -0.300 174.626 174.900 0.043 0.000 1.282 91 G CA 0.704 45.876 45.100 0.120 0.000 0.857 91 G HN 1.159 nan 8.290 nan 0.000 0.571 92 N N -0.811 117.895 118.700 0.010 0.000 3.185 92 N HA 0.276 5.016 4.740 -0.000 0.000 0.238 92 N C -0.221 175.215 175.510 -0.123 0.000 1.451 92 N CA -0.902 52.128 53.050 -0.034 0.000 0.888 92 N CB 0.743 39.199 38.487 -0.052 0.000 1.413 92 N HN 0.240 nan 8.380 nan 0.000 0.511 93 L N -1.349 119.810 121.223 -0.107 0.000 2.902 93 L HA 0.455 4.795 4.340 -0.000 0.000 0.254 93 L C 1.482 178.264 176.870 -0.147 0.000 1.115 93 L CA 0.393 55.105 54.840 -0.213 0.000 0.947 93 L CB 0.536 42.559 42.059 -0.059 0.000 1.369 93 L HN 0.894 nan 8.230 nan 0.000 0.538 94 G N 0.036 108.829 108.800 -0.012 0.000 3.371 94 G HA2 0.392 4.352 3.960 -0.000 0.000 0.248 94 G HA3 0.392 4.352 3.960 -0.000 0.000 0.248 94 G C 0.458 175.346 174.900 -0.021 0.000 1.161 94 G CA 0.559 45.688 45.100 0.048 0.000 0.796 94 G HN 0.346 nan 8.290 nan 0.000 0.539 95 G N -1.029 107.722 108.800 -0.082 0.000 3.264 95 G HA2 0.717 4.677 3.960 -0.000 0.000 0.168 95 G HA3 0.717 4.677 3.960 -0.000 0.000 0.168 95 G C -0.219 174.614 174.900 -0.112 0.000 1.145 95 G CA -0.138 44.908 45.100 -0.090 0.000 0.855 95 G HN 0.709 nan 8.290 nan 0.000 0.629 96 G N -2.873 105.854 108.800 -0.123 0.000 2.600 96 G HA2 0.746 4.706 3.960 -0.000 0.000 0.293 96 G HA3 0.746 4.706 3.960 -0.000 0.000 0.293 96 G C -0.572 174.112 174.900 -0.360 0.000 1.408 96 G CA 0.386 45.411 45.100 -0.126 0.000 0.782 96 G HN 1.815 nan 8.290 nan 0.000 0.482 97 G N -1.860 106.379 108.800 -0.935 0.000 2.341 97 G HA2 0.629 4.589 3.960 -0.000 0.000 0.299 97 G HA3 0.629 4.589 3.960 -0.000 0.000 0.299 97 G C -1.883 171.831 174.900 -1.976 0.000 1.274 97 G CA -0.550 43.745 45.100 -1.342 0.000 0.853 97 G HN 0.715 nan 8.290 nan 0.000 0.493 101 I N 3.923 124.436 120.570 -0.096 0.000 2.545 101 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 101 I C -0.532 175.454 176.117 -0.219 0.000 1.040 101 I CA -0.681 60.519 61.300 -0.166 0.000 1.068 101 I CB 2.168 39.992 38.000 -0.294 0.000 1.251 101 I HN 0.576 nan 8.210 nan 0.000 0.424 102 R N 4.207 124.597 120.500 -0.183 0.000 2.500 102 R HA 0.429 4.769 4.340 -0.000 0.000 0.299 102 R C -0.561 175.654 176.300 -0.142 0.000 1.038 102 R CA -0.342 55.642 56.100 -0.193 0.000 0.903 102 R CB 1.662 31.854 30.300 -0.180 0.000 1.177 102 R HN 0.862 nan 8.270 nan 0.000 0.455 103 S N 2.691 118.305 115.700 -0.143 0.000 2.614 103 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 103 S C 1.115 175.683 174.600 -0.054 0.000 1.303 103 S CA -0.493 57.658 58.200 -0.081 0.000 1.000 103 S CB 1.326 64.494 63.200 -0.054 0.000 0.935 103 S HN 0.795 nan 8.310 nan 0.000 0.551 104 K N 1.127 121.511 120.400 -0.028 0.000 2.211 104 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 104 K C 1.174 177.765 176.600 -0.015 0.000 1.047 104 K CA 1.872 58.149 56.287 -0.016 0.000 0.935 104 K CB -0.878 31.619 32.500 -0.006 0.000 0.728 104 K HN 0.776 nan 8.250 nan 0.000 0.452 105 N N 0.095 118.786 118.700 -0.016 0.000 2.461 105 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 105 N C 1.096 176.593 175.510 -0.021 0.000 1.134 105 N CA 0.772 53.815 53.050 -0.011 0.000 0.878 105 N CB 0.696 39.182 38.487 -0.002 0.000 0.972 105 N HN 0.421 nan 8.380 nan 0.000 0.456 106 G N -0.334 108.439 108.800 -0.044 0.000 2.179 106 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 106 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 106 G C -0.395 174.439 174.900 -0.109 0.000 0.990 106 G CA -0.059 45.001 45.100 -0.067 0.000 0.646 106 G HN 0.651 nan 8.290 nan 0.000 0.517 107 N N 1.267 119.911 118.700 -0.093 0.000 2.438 107 N HA 0.361 5.101 4.740 -0.000 0.000 0.267 107 N C -0.526 174.868 175.510 -0.194 0.000 1.222 107 N CA 0.657 53.643 53.050 -0.106 0.000 0.930 107 N CB 0.258 38.715 38.487 -0.050 0.000 1.083 107 N HN 0.143 nan 8.380 nan 0.000 0.476 108 T N 2.428 116.834 114.554 -0.246 0.000 2.779 108 T HA 0.296 4.645 4.350 -0.000 0.000 0.280 108 T C -0.193 174.369 174.700 -0.230 0.000 0.987 108 T CA -0.475 61.426 62.100 -0.332 0.000 0.966 108 T CB 1.742 70.219 68.868 -0.651 0.000 0.933 108 T HN 0.420 nan 8.240 nan 0.000 0.442 109 T N 1.145 115.570 114.554 -0.214 0.000 2.864 109 T HA 0.756 5.106 4.350 -0.000 0.000 0.299 109 T C -1.645 172.996 174.700 -0.098 0.000 1.166 109 T CA -0.547 61.471 62.100 -0.136 0.000 1.007 109 T CB 1.393 70.192 68.868 -0.114 0.000 1.219 109 T HN 0.780 nan 8.240 nan 0.000 0.506 110 A N 2.796 125.586 122.820 -0.050 0.000 2.355 110 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 110 A C -0.909 176.703 177.584 0.047 0.000 1.094 110 A CA -0.707 51.318 52.037 -0.021 0.000 0.764 110 A CB 0.753 19.703 19.000 -0.083 0.000 1.230 110 A HN 0.796 nan 8.150 nan 0.000 0.448 111 I N 2.172 122.826 120.570 0.139 0.000 2.382 111 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 111 I C -0.921 175.398 176.117 0.337 0.000 1.002 111 I CA -0.528 60.922 61.300 0.249 0.000 1.135 111 I CB 1.849 40.051 38.000 0.338 0.000 1.288 111 I HN 0.686 nan 8.210 nan 0.000 0.448 112 D N 7.599 128.159 120.400 0.267 0.000 2.396 112 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 112 D C -0.381 176.155 176.300 0.393 0.000 1.121 112 D CA -0.388 53.800 54.000 0.314 0.000 0.853 112 D CB 0.438 41.337 40.800 0.164 0.000 1.043 112 D HN 0.381 nan 8.370 nan 0.000 0.500 113 F N 1.975 122.092 119.950 0.279 0.000 2.879 113 F HA 0.484 5.011 4.527 -0.000 0.000 0.354 113 F C 0.260 176.147 175.800 0.145 0.000 1.291 113 F CA -1.372 56.762 58.000 0.222 0.000 1.238 113 F CB -0.147 38.910 39.000 0.094 0.000 1.005 113 F HN 0.030 nan 8.300 nan 0.000 0.508 114 R N 1.816 122.367 120.500 0.085 0.000 2.641 114 R HA 0.263 4.603 4.340 -0.000 0.000 0.269 114 R C 0.107 176.511 176.300 0.173 0.000 1.074 114 R CA -0.031 56.039 56.100 -0.050 0.000 1.133 114 R CB 0.481 30.808 30.300 0.044 0.000 1.029 114 R HN 0.461 nan 8.270 nan 0.000 0.488 118 P HA 0.386 nan 4.420 nan 0.000 0.268 118 P C 1.202 178.533 177.300 0.051 0.000 1.208 118 P CA 0.513 63.654 63.100 0.069 0.000 0.777 118 P CB 0.797 32.528 31.700 0.051 0.000 0.875 119 A N 2.663 125.518 122.820 0.058 0.000 2.024 119 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 119 A C 1.555 179.154 177.584 0.026 0.000 1.164 119 A CA 1.427 53.493 52.037 0.049 0.000 0.643 119 A CB -0.562 18.470 19.000 0.054 0.000 0.806 119 A HN 0.374 nan 8.150 nan 0.000 0.451 120 K N 0.052 120.461 120.400 0.015 0.000 2.417 120 K HA 0.343 4.663 4.320 -0.000 0.000 0.196 120 K C 0.551 177.133 176.600 -0.029 0.000 1.023 120 K CA 0.514 56.799 56.287 -0.004 0.000 1.122 120 K CB -0.453 32.044 32.500 -0.005 0.000 0.850 120 K HN 0.438 nan 8.250 nan 0.000 0.521 121 A N 1.687 124.489 122.820 -0.030 0.000 2.407 121 A HA 0.308 4.628 4.320 -0.000 0.000 0.248 121 A C 0.472 178.010 177.584 -0.078 0.000 1.082 121 A CA 0.030 52.026 52.037 -0.069 0.000 0.785 121 A CB 0.116 19.088 19.000 -0.048 0.000 1.020 121 A HN 0.281 nan 8.150 nan 0.000 0.489 122 T N -0.936 113.546 114.554 -0.121 0.000 2.906 122 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 122 T C 0.908 175.544 174.700 -0.106 0.000 1.061 122 T CA -0.729 61.313 62.100 -0.096 0.000 1.000 122 T CB 1.513 70.329 68.868 -0.087 0.000 1.103 122 T HN 0.677 nan 8.240 nan 0.000 0.486 123 R N 0.461 120.923 120.500 -0.062 0.000 2.119 123 R HA -0.101 4.239 4.340 -0.000 0.000 0.246 123 R C -0.046 176.233 176.300 -0.035 0.000 1.146 123 R CA 1.802 57.879 56.100 -0.038 0.000 0.962 123 R CB -0.177 30.111 30.300 -0.019 0.000 0.863 123 R HN 0.737 nan 8.270 nan 0.000 0.442 127 L N 1.551 122.839 121.223 0.109 0.000 2.346 127 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 127 L C -0.091 176.807 176.870 0.046 0.000 1.007 127 L CA -1.009 53.874 54.840 0.073 0.000 0.818 127 L CB 1.504 43.591 42.059 0.046 0.000 1.284 127 L HN 0.031 nan 8.230 nan 0.000 0.424 128 D N -0.031 120.394 120.400 0.042 0.000 2.433 128 D HA 0.019 4.659 4.640 -0.000 0.000 0.255 128 D C 0.409 176.720 176.300 0.018 0.000 1.226 128 D CA -0.464 53.553 54.000 0.029 0.000 1.015 128 D CB 0.581 41.398 40.800 0.028 0.000 1.091 128 D HN 0.386 nan 8.370 nan 0.000 0.527 129 D N -0.963 119.445 120.400 0.013 0.000 2.228 129 D HA -0.160 4.480 4.640 -0.000 0.000 0.203 129 D C 1.688 177.993 176.300 0.008 0.000 0.988 129 D CA 1.122 55.127 54.000 0.008 0.000 0.864 129 D CB -0.045 40.758 40.800 0.006 0.000 0.928 129 D HN 0.347 nan 8.370 nan 0.000 0.469 130 Q N -0.826 118.980 119.800 0.011 0.000 2.311 130 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 130 Q C 1.435 177.442 176.000 0.011 0.000 0.954 130 Q CA 1.014 56.822 55.803 0.010 0.000 0.885 130 Q CB 0.462 29.206 28.738 0.010 0.000 0.963 130 Q HN 0.402 nan 8.270 nan 0.000 0.471 131 G N 1.349 110.158 108.800 0.015 0.000 2.134 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 131 G C -0.270 174.643 174.900 0.023 0.000 0.993 131 G CA -0.101 45.009 45.100 0.018 0.000 0.669 131 G HN 0.371 nan 8.290 nan 0.000 0.519 132 N N 1.443 120.158 118.700 0.025 0.000 2.438 132 N HA 0.481 5.221 4.740 -0.000 0.000 0.282 132 N C -2.845 172.689 175.510 0.040 0.000 1.037 132 N CA -1.766 51.299 53.050 0.026 0.000 0.942 132 N CB 1.549 40.048 38.487 0.019 0.000 1.136 132 N HN -0.010 nan 8.380 nan 0.000 0.481 133 P HA -0.070 nan 4.420 nan 0.000 0.264 133 P C -1.011 176.318 177.300 0.048 0.000 1.193 133 P CA 0.408 63.543 63.100 0.058 0.000 0.763 133 P CB 0.478 32.199 31.700 0.035 0.000 0.810 134 D N 2.161 122.607 120.400 0.076 0.000 2.473 134 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 134 D C 1.081 177.386 176.300 0.008 0.000 1.089 134 D CA -0.092 53.942 54.000 0.057 0.000 0.883 134 D CB 0.702 41.560 40.800 0.096 0.000 1.029 134 D HN 0.229 nan 8.370 nan 0.000 0.517 135 S N 3.751 119.434 115.700 -0.028 0.000 2.383 135 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 135 S C 1.647 176.203 174.600 -0.074 0.000 1.030 135 S CA 0.851 59.006 58.200 -0.075 0.000 1.002 135 S CB -0.047 63.121 63.200 -0.054 0.000 0.829 135 S HN 0.443 nan 8.310 nan 0.000 0.467 136 K N 1.466 121.851 120.400 -0.025 0.000 2.009 136 K HA -0.090 4.229 4.320 -0.000 0.000 0.210 136 K C 2.434 179.038 176.600 0.006 0.000 1.049 136 K CA 1.704 57.987 56.287 -0.007 0.000 0.929 136 K CB -0.242 32.267 32.500 0.016 0.000 0.714 136 K HN 0.406 nan 8.250 nan 0.000 0.440 137 K N 0.601 121.032 120.400 0.051 0.000 2.063 137 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 137 K C 2.221 178.861 176.600 0.067 0.000 1.048 137 K CA 1.836 58.212 56.287 0.149 0.000 0.928 137 K CB -0.126 32.572 32.500 0.330 0.000 0.713 137 K HN 0.206 nan 8.250 nan 0.000 0.442 138 S N -0.182 115.338 115.700 -0.300 0.000 2.603 138 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 138 S C 1.590 175.996 174.600 -0.322 0.000 0.967 138 S CA 0.256 58.025 58.200 -0.718 0.000 0.920 138 S CB 0.055 62.472 63.200 -1.305 0.000 0.773 138 S HN 0.169 nan 8.310 nan 0.000 0.529 139 L N 0.538 121.659 121.223 -0.169 0.000 2.663 139 L HA 0.206 4.546 4.340 -0.000 0.000 0.218 139 L C 2.226 179.060 176.870 -0.061 0.000 1.043 139 L CA 0.985 55.760 54.840 -0.109 0.000 0.876 139 L CB 0.134 42.139 42.059 -0.091 0.000 1.263 139 L HN 0.482 nan 8.230 nan 0.000 0.486 140 T N -4.045 110.491 114.554 -0.029 0.000 3.003 140 T HA 0.150 4.500 4.350 -0.000 0.000 0.261 140 T C 0.800 175.515 174.700 0.026 0.000 1.003 140 T CA 0.179 62.279 62.100 0.001 0.000 0.917 140 T CB 0.169 69.049 68.868 0.020 0.000 1.084 140 T HN 0.171 nan 8.240 nan 0.000 0.522 141 S N 0.411 116.138 115.700 0.045 0.000 2.707 141 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 141 S C 0.675 175.313 174.600 0.063 0.000 1.179 141 S CA -0.413 57.851 58.200 0.107 0.000 0.992 141 S CB 0.726 64.016 63.200 0.150 0.000 1.030 141 S HN 0.251 nan 8.310 nan 0.000 0.554 142 H N 0.192 119.287 119.070 0.043 0.000 2.521 142 H HA 0.198 4.754 4.556 -0.000 0.000 0.286 142 H C 1.281 176.640 175.328 0.052 0.000 1.034 142 H CA 1.313 57.374 56.048 0.022 0.000 1.278 142 H CB -0.438 29.329 29.762 0.008 0.000 1.386 142 H HN 0.423 nan 8.280 nan 0.000 0.567 143 L N -0.457 120.887 121.223 0.200 0.000 2.552 143 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 143 L C 2.196 179.241 176.870 0.292 0.000 1.146 143 L CA 0.468 55.429 54.840 0.203 0.000 0.858 143 L CB -0.131 42.049 42.059 0.203 0.000 0.969 143 L HN 0.292 nan 8.230 nan 0.000 0.451 144 A N -1.048 121.890 122.820 0.197 0.000 2.208 144 A HA 0.062 4.382 4.320 -0.000 0.000 0.209 144 A C 1.159 178.786 177.584 0.071 0.000 1.161 144 A CA 0.211 52.318 52.037 0.116 0.000 0.782 144 A CB -0.104 18.889 19.000 -0.013 0.000 0.816 144 A HN 0.280 nan 8.150 nan 0.000 0.477 145 S N 0.165 115.904 115.700 0.065 0.000 2.499 145 S HA 0.532 5.002 4.470 -0.000 0.000 0.279 145 S C 0.457 175.095 174.600 0.063 0.000 1.219 145 S CA -0.214 58.007 58.200 0.035 0.000 1.062 145 S CB 1.476 64.678 63.200 0.004 0.000 0.978 145 S HN 0.537 nan 8.310 nan 0.000 0.489 146 G N 1.213 110.043 108.800 0.051 0.000 2.437 146 G HA2 0.473 4.433 3.960 -0.000 0.000 0.319 146 G HA3 0.473 4.433 3.960 -0.000 0.000 0.319 146 G C -0.416 174.526 174.900 0.071 0.000 1.158 146 G CA -0.653 44.490 45.100 0.072 0.000 0.899 146 G HN 0.567 nan 8.290 nan 0.000 0.502 147 T N 3.159 117.780 114.554 0.111 0.000 2.829 147 T HA 0.236 4.586 4.350 -0.000 0.000 0.293 147 T C -2.120 172.588 174.700 0.013 0.000 0.970 147 T CA -0.130 62.042 62.100 0.120 0.000 1.168 147 T CB 0.856 69.865 68.868 0.236 0.000 0.911 147 T HN 0.203 nan 8.240 nan 0.000 0.535 148 P HA 0.226 nan 4.420 nan 0.000 0.268 148 P C 0.724 177.781 177.300 -0.406 0.000 1.204 148 P CA -0.044 62.998 63.100 -0.097 0.000 0.768 148 P CB 0.540 32.294 31.700 0.090 0.000 0.842 149 G N 1.096 109.640 108.800 -0.427 0.000 3.274 149 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.250 149 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.250 149 G C 1.106 175.911 174.900 -0.157 0.000 1.024 149 G CA 0.107 44.900 45.100 -0.512 0.000 0.840 149 G HN 0.344 nan 8.290 nan 0.000 0.522 150 T N 1.273 115.662 114.554 -0.275 0.000 2.652 150 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 150 T C 2.566 176.714 174.700 -0.920 0.000 1.039 150 T CA 1.665 63.365 62.100 -0.668 0.000 1.153 150 T CB -0.201 68.271 68.868 -0.661 0.000 0.863 150 T HN 0.037 nan 8.240 nan 0.000 0.428 151 V N 1.544 121.050 119.914 -0.679 0.000 2.407 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 151 V C 2.824 178.868 176.094 -0.083 0.000 1.055 151 V CA 1.705 63.767 62.300 -0.396 0.000 1.049 151 V CB -1.159 30.346 31.823 -0.531 0.000 0.662 151 V HN 0.546 nan 8.190 nan 0.000 0.455 152 A N 0.389 123.222 122.820 0.022 0.000 1.898 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 152 A C 2.420 179.986 177.584 -0.030 0.000 1.181 152 A CA 1.847 53.896 52.037 0.020 0.000 0.620 152 A CB -1.155 17.834 19.000 -0.017 0.000 0.819 152 A HN 0.517 nan 8.150 nan 0.000 0.442 153 G N -1.115 107.563 108.800 -0.204 0.000 2.418 153 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 153 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 153 G C 1.319 176.097 174.900 -0.203 0.000 1.158 153 G CA 1.041 45.943 45.100 -0.330 0.000 0.771 153 G HN 0.357 nan 8.290 nan 0.000 0.545 154 F N 1.785 121.482 119.950 -0.421 0.000 2.134 154 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 154 F C 3.012 178.786 175.800 -0.043 0.000 1.097 154 F CA 0.859 58.734 58.000 -0.208 0.000 1.264 154 F CB -0.886 38.026 39.000 -0.148 0.000 1.001 154 F HN 0.107 nan 8.300 nan 0.000 0.479 155 S N 0.299 116.108 115.700 0.181 0.000 2.383 155 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 155 S C 2.236 176.884 174.600 0.081 0.000 1.026 155 S CA 0.581 58.858 58.200 0.127 0.000 0.981 155 S CB -0.506 62.765 63.200 0.119 0.000 0.818 155 S HN 0.355 nan 8.310 nan 0.000 0.472 156 L N 1.204 122.471 121.223 0.073 0.000 2.017 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 156 L C 2.452 179.371 176.870 0.082 0.000 1.073 156 L CA 1.603 56.479 54.840 0.061 0.000 0.745 156 L CB -0.578 41.527 42.059 0.077 0.000 0.894 156 L HN 0.342 nan 8.230 nan 0.000 0.432 157 A N -0.339 122.566 122.820 0.141 0.000 1.873 157 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 157 A C 2.150 179.824 177.584 0.150 0.000 1.186 157 A CA 1.791 53.958 52.037 0.216 0.000 0.616 157 A CB -0.887 18.238 19.000 0.207 0.000 0.823 157 A HN 0.470 nan 8.150 nan 0.000 0.442 158 L N 0.233 121.512 121.223 0.093 0.000 2.017 158 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 158 L C 1.698 178.579 176.870 0.019 0.000 1.073 158 L CA 2.571 57.442 54.840 0.052 0.000 0.745 158 L CB -0.621 41.465 42.059 0.044 0.000 0.894 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 D N -0.624 119.778 120.400 0.003 0.000 2.144 159 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 159 D C 2.113 178.355 176.300 -0.098 0.000 0.984 159 D CA 1.402 55.381 54.000 -0.034 0.000 0.834 159 D CB -0.022 40.761 40.800 -0.028 0.000 0.955 159 D HN 0.401 nan 8.370 nan 0.000 0.465 160 K N -0.979 119.315 120.400 -0.176 0.000 2.166 160 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 160 K C 0.983 177.245 176.600 -0.563 0.000 1.052 160 K CA 0.591 56.620 56.287 -0.430 0.000 0.969 160 K CB 0.258 32.363 32.500 -0.659 0.000 0.761 160 K HN 0.097 nan 8.250 nan 0.000 0.459 161 Y N -0.868 119.435 120.300 0.005 0.000 2.453 161 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 161 Y C 0.999 176.896 175.900 -0.006 0.000 1.124 161 Y CA -0.348 57.752 58.100 -0.000 0.000 1.243 161 Y CB 0.704 39.165 38.460 0.002 0.000 1.213 161 Y HN 0.005 nan 8.280 nan 0.000 0.523 162 G N 0.238 109.097 108.800 0.099 0.000 2.525 162 G HA2 0.495 4.455 3.960 -0.000 0.000 0.287 162 G HA3 0.495 4.455 3.960 -0.000 0.000 0.287 162 G C -0.075 174.840 174.900 0.025 0.000 1.350 162 G CA 0.134 45.266 45.100 0.055 0.000 1.039 162 G HN 0.098 nan 8.290 nan 0.000 0.513 166 L N 2.045 123.239 121.223 -0.048 0.000 2.043 166 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 166 L C 2.116 178.905 176.870 -0.135 0.000 1.075 166 L CA 2.806 57.596 54.840 -0.083 0.000 0.752 166 L CB -0.713 41.312 42.059 -0.056 0.000 0.891 166 L HN 0.624 nan 8.230 nan 0.000 0.432 167 N N -1.211 117.425 118.700 -0.108 0.000 2.205 167 N HA -0.247 4.493 4.740 -0.000 0.000 0.186 167 N C 1.552 176.997 175.510 -0.108 0.000 1.015 167 N CA 1.284 54.260 53.050 -0.123 0.000 0.862 167 N CB -0.363 38.063 38.487 -0.100 0.000 0.986 167 N HN 0.341 nan 8.380 nan 0.000 0.429 168 K N 0.940 121.292 120.400 -0.081 0.000 2.103 168 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 168 K C 2.189 178.750 176.600 -0.065 0.000 1.052 168 K CA 1.041 57.293 56.287 -0.058 0.000 0.945 168 K CB -0.391 32.084 32.500 -0.041 0.000 0.722 168 K HN 0.383 nan 8.250 nan 0.000 0.443 169 V N -2.018 117.839 119.914 -0.095 0.000 3.306 169 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 169 V C 1.937 177.941 176.094 -0.150 0.000 1.149 169 V CA 0.591 62.833 62.300 -0.098 0.000 1.143 169 V CB -0.205 31.564 31.823 -0.090 0.000 0.767 169 V HN -0.149 nan 8.190 nan 0.000 0.476 170 V N 0.014 119.784 119.914 -0.240 0.000 3.174 170 V HA -0.057 4.063 4.120 -0.000 0.000 0.254 170 V C 2.519 178.576 176.094 -0.062 0.000 1.120 170 V CA 1.444 63.551 62.300 -0.321 0.000 1.114 170 V CB 0.214 31.741 31.823 -0.492 0.000 0.756 170 V HN 0.578 nan 8.190 nan 0.000 0.467 171 Q N 1.174 120.961 119.800 -0.022 0.000 2.077 171 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 171 Q C -0.237 175.848 176.000 0.143 0.000 0.989 171 Q CA 2.579 58.439 55.803 0.095 0.000 0.853 171 Q CB -1.403 27.366 28.738 0.053 0.000 0.907 171 Q HN 0.432 nan 8.270 nan 0.000 0.418 172 P HA -0.119 nan 4.420 nan 0.000 0.215 172 P C 0.639 177.983 177.300 0.074 0.000 1.153 172 P CA 2.098 65.234 63.100 0.060 0.000 0.853 172 P CB -0.296 31.423 31.700 0.032 0.000 0.788 173 A N -1.201 121.683 122.820 0.106 0.000 1.930 173 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 173 A C 2.070 179.752 177.584 0.163 0.000 1.175 173 A CA 1.146 53.264 52.037 0.136 0.000 0.627 173 A CB -1.794 17.336 19.000 0.216 0.000 0.815 173 A HN 0.137 nan 8.150 nan 0.000 0.443 174 F N 1.139 121.115 119.950 0.045 0.000 2.069 174 F HA -0.173 4.354 4.527 0.000 0.000 0.298 174 F C 2.066 177.896 175.800 0.051 0.000 1.113 174 F CA 2.178 60.204 58.000 0.044 0.000 1.214 174 F CB -0.320 38.687 39.000 0.012 0.000 0.978 174 F HN 0.131 nan 8.300 nan 0.000 0.474 175 K N 0.249 120.531 120.400 -0.196 0.000 2.097 175 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 175 K C 2.184 178.691 176.600 -0.155 0.000 1.049 175 K CA 1.672 57.791 56.287 -0.280 0.000 0.933 175 K CB -0.460 31.996 32.500 -0.073 0.000 0.717 175 K HN 0.365 nan 8.250 nan 0.000 0.442 176 L N 0.420 121.620 121.223 -0.038 0.000 2.093 176 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 176 L C 2.540 179.477 176.870 0.111 0.000 1.085 176 L CA 1.043 55.917 54.840 0.057 0.000 0.755 176 L CB -0.443 41.636 42.059 0.034 0.000 0.904 176 L HN 0.201 nan 8.230 nan 0.000 0.435 177 A N -0.287 122.556 122.820 0.038 0.000 1.898 177 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 177 A C 2.434 179.983 177.584 -0.059 0.000 1.183 177 A CA 1.193 53.261 52.037 0.052 0.000 0.622 177 A CB -0.426 18.622 19.000 0.080 0.000 0.824 177 A HN 0.285 nan 8.150 nan 0.000 0.444 178 R N -0.218 120.139 120.500 -0.238 0.000 2.062 178 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 178 R C 0.932 177.137 176.300 -0.158 0.000 1.136 178 R CA 1.883 57.816 56.100 -0.278 0.000 0.948 178 R CB -0.272 29.660 30.300 -0.612 0.000 0.845 178 R HN 0.411 nan 8.270 nan 0.000 0.430 179 D N -0.582 119.734 120.400 -0.140 0.000 2.347 179 D HA 0.124 4.764 4.640 -0.000 0.000 0.213 179 D C 0.806 177.090 176.300 -0.026 0.000 0.985 179 D CA 1.059 55.017 54.000 -0.070 0.000 0.879 179 D CB 0.296 41.062 40.800 -0.056 0.000 0.919 179 D HN 0.511 nan 8.370 nan 0.000 0.526 180 G N 0.894 109.701 108.800 0.011 0.000 2.814 180 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.677 180 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.677 180 G C -0.477 174.498 174.900 0.125 0.000 1.429 180 G CA -0.377 44.731 45.100 0.014 0.000 0.868 180 G HN 0.286 nan 8.290 nan 0.000 0.553 181 F N -2.036 117.913 119.950 -0.002 0.000 2.662 181 F HA 0.820 5.347 4.527 -0.000 0.000 0.312 181 F C -0.131 175.678 175.800 0.015 0.000 1.113 181 F CA -1.986 56.020 58.000 0.009 0.000 0.951 181 F CB 1.036 40.049 39.000 0.022 0.000 1.344 181 F HN 0.557 nan 8.300 nan 0.000 0.462 182 I N 2.855 123.516 120.570 0.151 0.000 2.416 182 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 182 I C -0.208 175.978 176.117 0.115 0.000 1.051 182 I CA -0.933 60.396 61.300 0.049 0.000 1.375 182 I CB 1.210 39.254 38.000 0.073 0.000 1.407 182 I HN 0.390 nan 8.210 nan 0.000 0.516 183 V N 7.117 127.022 119.914 -0.015 0.000 2.529 183 V HA -0.028 4.092 4.120 -0.000 0.000 0.292 183 V C 0.427 176.578 176.094 0.096 0.000 1.028 183 V CA -0.259 62.074 62.300 0.055 0.000 1.074 183 V CB 0.171 31.984 31.823 -0.016 0.000 0.958 183 V HN 0.893 nan 8.190 nan 0.000 0.481 184 N N 3.322 122.109 118.700 0.144 0.000 2.643 184 N HA 0.234 4.974 4.740 -0.000 0.000 0.305 184 N C 0.605 176.164 175.510 0.082 0.000 1.283 184 N CA -0.749 52.364 53.050 0.105 0.000 0.946 184 N CB 0.389 38.946 38.487 0.116 0.000 1.149 184 N HN 0.441 nan 8.380 nan 0.000 0.600 185 D N -0.622 119.818 120.400 0.066 0.000 2.117 185 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 185 D C 1.649 177.990 176.300 0.069 0.000 0.987 185 D CA 1.893 55.925 54.000 0.055 0.000 0.829 185 D CB -0.268 40.559 40.800 0.046 0.000 0.961 185 D HN 0.664 nan 8.370 nan 0.000 0.460 186 A N 1.246 124.118 122.820 0.087 0.000 1.858 186 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 186 A C 2.178 179.831 177.584 0.115 0.000 1.190 186 A CA 1.085 53.185 52.037 0.106 0.000 0.617 186 A CB -0.759 18.316 19.000 0.125 0.000 0.827 186 A HN 0.211 nan 8.150 nan 0.000 0.443 187 L N -0.349 120.954 121.223 0.133 0.000 2.056 187 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 187 L C 2.695 179.617 176.870 0.087 0.000 1.078 187 L CA 2.145 57.062 54.840 0.128 0.000 0.749 187 L CB -0.982 41.196 42.059 0.200 0.000 0.901 187 L HN 0.359 nan 8.230 nan 0.000 0.433 188 A N -0.573 122.288 122.820 0.068 0.000 1.883 188 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 188 A C 1.981 179.577 177.584 0.021 0.000 1.186 188 A CA 2.017 54.068 52.037 0.024 0.000 0.624 188 A CB -0.921 18.085 19.000 0.009 0.000 0.822 188 A HN 0.532 nan 8.150 nan 0.000 0.444 189 D N 0.195 120.621 120.400 0.043 0.000 2.117 189 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 189 D C 1.395 177.745 176.300 0.082 0.000 0.987 189 D CA 1.375 55.404 54.000 0.047 0.000 0.829 189 D CB -0.449 40.385 40.800 0.057 0.000 0.961 189 D HN 0.389 nan 8.370 nan 0.000 0.460 190 D N 0.170 120.640 120.400 0.117 0.000 2.144 190 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 190 D C 2.375 178.773 176.300 0.163 0.000 0.978 190 D CA 0.282 54.396 54.000 0.189 0.000 0.833 190 D CB -0.217 40.649 40.800 0.109 0.000 0.961 190 D HN 0.211 nan 8.370 nan 0.000 0.470 191 L N 0.627 121.908 121.223 0.096 0.000 2.017 191 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 191 L C 2.520 179.470 176.870 0.132 0.000 1.073 191 L CA 1.236 56.142 54.840 0.111 0.000 0.745 191 L CB -0.257 41.830 42.059 0.046 0.000 0.894 191 L HN -0.010 nan 8.230 nan 0.000 0.432 192 K N -0.807 119.615 120.400 0.036 0.000 2.057 192 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 192 K C 1.990 178.616 176.600 0.044 0.000 1.050 192 K CA 1.751 58.049 56.287 0.018 0.000 0.935 192 K CB 0.048 32.527 32.500 -0.036 0.000 0.715 192 K HN 0.201 nan 8.250 nan 0.000 0.439 193 T N -0.389 114.164 114.554 -0.002 0.000 2.735 193 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 193 T C 1.485 176.039 174.700 -0.243 0.000 1.042 193 T CA 1.303 63.309 62.100 -0.156 0.000 1.147 193 T CB -0.275 68.435 68.868 -0.264 0.000 0.865 193 T HN 0.252 nan 8.240 nan 0.000 0.421 194 Y N 0.608 120.928 120.300 0.033 0.000 2.436 194 Y HA 0.311 4.861 4.550 -0.000 0.000 0.288 194 Y C 2.725 178.642 175.900 0.029 0.000 1.112 194 Y CA 0.165 58.273 58.100 0.014 0.000 1.220 194 Y CB -0.596 37.853 38.460 -0.017 0.000 1.073 194 Y HN 0.245 nan 8.280 nan 0.000 0.552 195 G N -0.563 108.371 108.800 0.223 0.000 2.422 195 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 195 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 195 G C 1.795 176.810 174.900 0.192 0.000 1.146 195 G CA 1.247 46.473 45.100 0.210 0.000 0.769 195 G HN 0.316 nan 8.290 nan 0.000 0.547 196 S N 0.673 116.577 115.700 0.340 0.000 2.440 196 S HA -0.118 4.352 4.470 -0.000 0.000 0.240 196 S C 2.055 176.664 174.600 0.014 0.000 1.014 196 S CA 1.438 59.795 58.200 0.261 0.000 0.980 196 S CB -0.180 63.191 63.200 0.285 0.000 0.775 196 S HN 0.654 nan 8.310 nan 0.000 0.499 197 E N 0.207 120.413 120.200 0.010 0.000 2.285 197 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 197 E C 1.848 178.412 176.600 -0.059 0.000 0.997 197 E CA 1.234 57.620 56.400 -0.024 0.000 0.845 197 E CB 0.114 29.816 29.700 0.003 0.000 0.782 197 E HN 0.619 nan 8.360 nan 0.000 0.491 198 V N -3.321 116.548 119.914 -0.075 0.000 3.165 198 V HA 0.080 4.200 4.120 -0.000 0.000 0.231 198 V C 1.935 177.975 176.094 -0.091 0.000 1.365 198 V CA -0.203 62.061 62.300 -0.060 0.000 1.286 198 V CB -0.456 31.373 31.823 0.010 0.000 1.081 198 V HN 0.051 nan 8.190 nan 0.000 0.477 199 L N 1.545 122.666 121.223 -0.169 0.000 2.013 199 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 199 L C 0.133 176.772 176.870 -0.385 0.000 1.073 199 L CA 2.583 57.303 54.840 -0.200 0.000 0.753 199 L CB -1.817 40.132 42.059 -0.184 0.000 0.890 199 L HN 0.365 nan 8.230 nan 0.000 0.432 200 P HA -0.127 nan 4.420 nan 0.000 0.230 200 P C 0.428 177.477 177.300 -0.418 0.000 1.158 200 P CA 1.218 63.858 63.100 -0.767 0.000 0.769 200 P CB -0.319 30.728 31.700 -1.088 0.000 0.807 201 N N -1.036 117.421 118.700 -0.405 0.000 2.461 201 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 201 N C 0.017 175.090 175.510 -0.729 0.000 1.134 201 N CA 0.092 52.845 53.050 -0.495 0.000 0.878 201 N CB -0.124 38.050 38.487 -0.522 0.000 0.972 201 N HN 0.323 nan 8.380 nan 0.000 0.456 202 H N -0.191 118.823 119.070 -0.092 0.000 2.782 202 H HA 0.082 4.638 4.556 -0.000 0.000 0.347 202 H C 0.510 175.821 175.328 -0.028 0.000 1.038 202 H CA -0.522 55.506 56.048 -0.035 0.000 1.255 202 H CB 1.878 31.630 29.762 -0.016 0.000 1.623 202 H HN -0.002 nan 8.280 nan 0.000 0.525 203 E N 2.978 123.227 120.200 0.081 0.000 2.049 203 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 203 E C 1.069 177.706 176.600 0.062 0.000 1.007 203 E CA 2.092 58.521 56.400 0.049 0.000 0.809 203 E CB 0.255 29.980 29.700 0.041 0.000 0.749 203 E HN 0.741 nan 8.360 nan 0.000 0.450 204 N N 0.133 118.881 118.700 0.079 0.000 2.120 204 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 204 N C 1.925 177.485 175.510 0.083 0.000 1.024 204 N CA 1.884 54.972 53.050 0.063 0.000 0.852 204 N CB -0.851 37.669 38.487 0.055 0.000 1.003 204 N HN -0.043 nan 8.380 nan 0.000 0.424 205 S N 0.476 116.258 115.700 0.137 0.000 2.355 205 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 205 S C 1.689 176.423 174.600 0.223 0.000 1.031 205 S CA 1.090 59.427 58.200 0.229 0.000 0.993 205 S CB -0.319 63.020 63.200 0.231 0.000 0.859 205 S HN 0.515 nan 8.310 nan 0.000 0.453 206 K N 1.644 122.109 120.400 0.108 0.000 2.063 206 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 206 K C 2.179 178.870 176.600 0.151 0.000 1.048 206 K CA 1.263 57.602 56.287 0.088 0.000 0.928 206 K CB -0.397 32.085 32.500 -0.031 0.000 0.713 206 K HN 0.293 nan 8.250 nan 0.000 0.442 207 A N 0.881 123.747 122.820 0.077 0.000 2.024 207 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 207 A C 1.977 179.552 177.584 -0.015 0.000 1.164 207 A CA 1.464 53.524 52.037 0.039 0.000 0.643 207 A CB -0.406 18.603 19.000 0.015 0.000 0.806 207 A HN 0.384 nan 8.150 nan 0.000 0.451 208 I N -2.930 117.589 120.570 -0.084 0.000 2.512 208 I HA -0.011 4.159 4.170 -0.000 0.000 0.247 208 I C 1.714 177.592 176.117 -0.398 0.000 1.094 208 I CA 0.808 61.904 61.300 -0.341 0.000 1.427 208 I CB -0.095 37.515 38.000 -0.649 0.000 1.149 208 I HN 0.267 nan 8.210 nan 0.000 0.438 209 F N -0.879 119.183 119.950 0.186 0.000 2.698 209 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 209 F C 1.000 177.033 175.800 0.389 0.000 1.124 209 F CA -0.105 58.054 58.000 0.265 0.000 1.426 209 F CB -0.059 39.139 39.000 0.331 0.000 1.120 209 F HN -0.003 nan 8.300 nan 0.000 0.583 210 W N 1.371 122.744 121.300 0.121 0.000 2.516 210 W HA 0.448 5.108 4.660 0.000 0.000 0.343 210 W C -0.185 176.348 176.519 0.022 0.000 1.094 210 W CA -0.960 56.428 57.345 0.072 0.000 1.250 210 W CB 1.533 31.032 29.460 0.065 0.000 1.308 210 W HN -0.413 nan 8.180 nan 0.000 0.588 211 K N 2.797 123.218 120.400 0.034 0.000 2.687 211 K HA 0.090 4.410 4.320 -0.000 0.000 0.249 211 K C -0.671 175.922 176.600 -0.011 0.000 0.994 211 K CA -0.158 56.133 56.287 0.006 0.000 0.913 211 K CB 0.756 33.226 32.500 -0.050 0.000 1.202 211 K HN 0.652 nan 8.250 nan 0.000 0.460 212 E N 2.346 122.571 120.200 0.042 0.000 2.358 212 E HA -0.225 4.125 4.350 -0.000 0.000 0.246 212 E C 0.429 177.063 176.600 0.057 0.000 1.127 212 E CA 0.681 57.102 56.400 0.036 0.000 0.726 212 E CB -1.421 28.279 29.700 0.000 0.000 1.272 212 E HN 1.178 nan 8.360 nan 0.000 0.390 213 G N -0.516 108.375 108.800 0.151 0.000 2.189 213 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 213 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 213 G C 0.023 175.035 174.900 0.188 0.000 0.975 213 G CA 0.942 46.180 45.100 0.230 0.000 0.644 213 G HN 0.303 nan 8.290 nan 0.000 0.537 214 E N 0.322 120.452 120.200 -0.116 0.000 2.343 214 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 214 E C -2.706 173.231 176.600 -1.105 0.000 0.895 214 E CA -1.838 54.275 56.400 -0.479 0.000 0.767 214 E CB 2.742 32.290 29.700 -0.252 0.000 1.248 214 E HN 0.142 nan 8.360 nan 0.000 0.440 215 P HA 0.132 nan 4.420 nan 0.000 0.272 215 P C 0.230 177.172 177.300 -0.596 0.000 1.223 215 P CA -0.223 61.974 63.100 -1.505 0.000 0.784 215 P CB 0.821 31.699 31.700 -1.371 0.000 0.923 216 L N 2.141 123.164 121.223 -0.333 0.000 2.506 216 L HA 0.043 4.383 4.340 -0.000 0.000 0.281 216 L C 1.350 178.127 176.870 -0.156 0.000 1.228 216 L CA 0.557 55.293 54.840 -0.174 0.000 0.850 216 L CB -0.254 41.757 42.059 -0.081 0.000 1.110 216 L HN 0.332 nan 8.230 nan 0.000 0.496 217 K N 2.012 122.342 120.400 -0.116 0.000 2.313 217 K HA 0.354 4.674 4.320 -0.000 0.000 0.235 217 K C -0.709 175.862 176.600 -0.049 0.000 1.035 217 K CA -1.133 55.104 56.287 -0.084 0.000 0.868 217 K CB 1.051 33.501 32.500 -0.084 0.000 1.232 217 K HN 0.327 nan 8.250 nan 0.000 0.459 218 K N 0.095 120.478 120.400 -0.027 0.000 2.489 218 K HA 0.052 4.372 4.320 -0.000 0.000 0.278 218 K C 0.750 177.341 176.600 -0.014 0.000 1.000 218 K CA 1.558 57.841 56.287 -0.006 0.000 1.012 218 K CB -0.142 32.360 32.500 0.004 0.000 0.903 218 K HN 0.752 nan 8.250 nan 0.000 0.485 219 G N 3.047 111.843 108.800 -0.007 0.000 2.317 219 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 219 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 219 G C -0.186 174.696 174.900 -0.031 0.000 1.042 219 G CA 0.188 45.281 45.100 -0.013 0.000 0.623 219 G HN 0.719 nan 8.290 nan 0.000 0.509 220 D N 1.190 121.560 120.400 -0.050 0.000 2.361 220 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 220 D C 0.445 176.683 176.300 -0.103 0.000 1.200 220 D CA 0.808 54.764 54.000 -0.073 0.000 0.915 220 D CB 0.689 41.438 40.800 -0.086 0.000 1.170 220 D HN 0.127 nan 8.370 nan 0.000 0.444 221 T N 1.292 115.773 114.554 -0.122 0.000 2.771 221 T HA 0.370 4.720 4.350 -0.000 0.000 0.281 221 T C -0.382 174.173 174.700 -0.242 0.000 0.982 221 T CA -0.594 61.402 62.100 -0.173 0.000 0.978 221 T CB 0.751 69.551 68.868 -0.114 0.000 0.930 221 T HN 0.094 nan 8.240 nan 0.000 0.447 222 L N 6.176 127.138 121.223 -0.434 0.000 2.262 222 L HA 0.628 4.967 4.340 -0.000 0.000 0.288 222 L C -0.887 175.767 176.870 -0.360 0.000 1.035 222 L CA -0.340 54.236 54.840 -0.440 0.000 0.820 222 L CB 0.574 42.260 42.059 -0.621 0.000 1.204 222 L HN 0.387 nan 8.230 nan 0.000 0.424 223 V N 5.430 125.219 119.914 -0.209 0.000 2.483 223 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 223 V C -0.181 175.843 176.094 -0.117 0.000 1.035 223 V CA -0.487 61.736 62.300 -0.128 0.000 0.896 223 V CB 1.612 33.376 31.823 -0.098 0.000 0.986 223 V HN 0.754 nan 8.190 nan 0.000 0.447 224 Q N 2.824 122.589 119.800 -0.059 0.000 2.907 224 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 224 Q C 0.879 176.870 176.000 -0.014 0.000 0.997 224 Q CA -0.250 55.523 55.803 -0.050 0.000 0.797 224 Q CB 1.525 30.268 28.738 0.009 0.000 1.228 224 Q HN 0.917 nan 8.270 nan 0.000 0.466 225 A N 1.670 124.473 122.820 -0.027 0.000 1.877 225 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 225 A C 1.639 179.242 177.584 0.033 0.000 1.186 225 A CA 1.685 53.722 52.037 -0.001 0.000 0.620 225 A CB -0.131 18.863 19.000 -0.009 0.000 0.822 225 A HN 0.471 nan 8.150 nan 0.000 0.443 226 N N -0.353 118.360 118.700 0.021 0.000 2.120 226 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 226 N C 1.533 177.084 175.510 0.070 0.000 1.024 226 N CA 1.371 54.444 53.050 0.038 0.000 0.852 226 N CB -0.536 37.963 38.487 0.019 0.000 1.003 226 N HN 0.405 nan 8.380 nan 0.000 0.424 227 L N 0.931 122.199 121.223 0.076 0.000 2.056 227 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 227 L C 1.999 178.968 176.870 0.165 0.000 1.078 227 L CA 1.413 56.325 54.840 0.120 0.000 0.749 227 L CB -0.987 41.148 42.059 0.126 0.000 0.901 227 L HN 0.126 nan 8.230 nan 0.000 0.433 228 A N -0.459 122.455 122.820 0.157 0.000 1.908 228 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 228 A C 2.342 180.142 177.584 0.360 0.000 1.181 228 A CA 2.003 54.196 52.037 0.259 0.000 0.627 228 A CB -0.623 18.430 19.000 0.087 0.000 0.818 228 A HN 0.438 nan 8.150 nan 0.000 0.445 229 K N 0.470 121.002 120.400 0.220 0.000 2.057 229 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 229 K C 2.115 178.787 176.600 0.121 0.000 1.049 229 K CA 2.100 58.484 56.287 0.162 0.000 0.931 229 K CB -0.613 31.947 32.500 0.101 0.000 0.714 229 K HN 0.346 nan 8.250 nan 0.000 0.440 230 S N 0.666 116.441 115.700 0.125 0.000 2.368 230 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 230 S C 1.829 176.511 174.600 0.138 0.000 1.030 230 S CA 1.449 59.720 58.200 0.118 0.000 0.999 230 S CB -0.348 62.931 63.200 0.131 0.000 0.844 230 S HN 0.263 nan 8.310 nan 0.000 0.459 231 L N 1.138 122.471 121.223 0.183 0.000 2.046 231 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 231 L C 1.667 178.541 176.870 0.008 0.000 1.077 231 L CA 0.853 55.796 54.840 0.170 0.000 0.747 231 L CB -0.471 41.759 42.059 0.285 0.000 0.896 231 L HN 0.408 nan 8.230 nan 0.000 0.432 235 A N 1.113 123.882 122.820 -0.084 0.000 1.902 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 235 A C 1.923 179.450 177.584 -0.095 0.000 1.181 235 A CA 2.197 54.156 52.037 -0.129 0.000 0.623 235 A CB -0.436 18.442 19.000 -0.203 0.000 0.818 235 A HN 0.547 nan 8.150 nan 0.000 0.443 236 E N -0.543 119.604 120.200 -0.088 0.000 2.076 236 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 236 E C 1.399 177.982 176.600 -0.029 0.000 0.979 236 E CA 1.228 57.590 56.400 -0.064 0.000 0.807 236 E CB -0.177 29.482 29.700 -0.069 0.000 0.761 236 E HN 0.769 nan 8.360 nan 0.000 0.454 237 N N -0.206 118.489 118.700 -0.009 0.000 2.325 237 N HA 0.122 4.861 4.740 -0.000 0.000 0.182 237 N C 0.431 175.962 175.510 0.036 0.000 1.088 237 N CA 0.112 53.171 53.050 0.015 0.000 0.879 237 N CB 1.168 39.670 38.487 0.026 0.000 0.983 237 N HN 0.096 nan 8.380 nan 0.000 0.471 238 G N 1.586 110.408 108.800 0.036 0.000 2.728 238 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.294 238 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.294 238 G C -2.032 172.939 174.900 0.119 0.000 1.342 238 G CA -0.492 44.645 45.100 0.061 0.000 0.866 238 G HN -0.027 nan 8.290 nan 0.000 0.534 239 P HA -0.050 nan 4.420 nan 0.000 0.221 239 P C 0.918 178.417 177.300 0.332 0.000 1.145 239 P CA 1.789 65.048 63.100 0.264 0.000 0.795 239 P CB -0.060 31.799 31.700 0.265 0.000 0.775 240 D N 0.158 120.695 120.400 0.229 0.000 2.221 240 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 240 D C 1.952 178.355 176.300 0.173 0.000 0.982 240 D CA 1.027 55.154 54.000 0.212 0.000 0.857 240 D CB -0.464 40.414 40.800 0.130 0.000 0.934 240 D HN 0.268 nan 8.370 nan 0.000 0.475 241 E N -0.102 120.185 120.200 0.145 0.000 2.058 241 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 241 E C 1.815 178.456 176.600 0.068 0.000 0.997 241 E CA 0.905 57.360 56.400 0.093 0.000 0.801 241 E CB -0.530 29.224 29.700 0.089 0.000 0.746 241 E HN 0.341 nan 8.360 nan 0.000 0.450 242 F N -0.848 119.067 119.950 -0.058 0.000 2.163 242 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 242 F C 1.377 176.953 175.800 -0.372 0.000 1.094 242 F CA 1.329 59.176 58.000 -0.255 0.000 1.290 242 F CB -0.074 38.674 39.000 -0.421 0.000 1.017 242 F HN 0.073 nan 8.300 nan 0.000 0.483 243 Y N -0.492 119.956 120.300 0.247 0.000 2.500 243 Y HA 0.175 4.725 4.550 -0.000 0.000 0.270 243 Y C 1.703 177.644 175.900 0.069 0.000 1.134 243 Y CA 0.477 58.675 58.100 0.165 0.000 1.293 243 Y CB 0.039 38.638 38.460 0.232 0.000 1.063 243 Y HN -0.024 nan 8.280 nan 0.000 0.534 244 K N -1.698 118.792 120.400 0.150 0.000 2.585 244 K HA 0.238 4.558 4.320 -0.000 0.000 0.210 244 K C 1.272 177.894 176.600 0.036 0.000 1.504 244 K CA 0.388 56.731 56.287 0.093 0.000 1.029 244 K CB 0.739 33.304 32.500 0.108 0.000 1.332 244 K HN 0.163 nan 8.250 nan 0.000 0.569 245 G N 0.435 109.248 108.800 0.021 0.000 2.582 245 G HA2 0.016 3.976 3.960 -0.000 0.000 0.232 245 G HA3 0.016 3.976 3.960 -0.000 0.000 0.232 245 G C 0.879 175.758 174.900 -0.034 0.000 1.458 245 G CA 0.013 45.113 45.100 0.001 0.000 1.062 245 G HN -0.084 nan 8.290 nan 0.000 0.566 246 T N 0.427 114.963 114.554 -0.029 0.000 2.665 246 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 246 T C 2.408 177.059 174.700 -0.081 0.000 1.035 246 T CA 1.484 63.560 62.100 -0.041 0.000 1.151 246 T CB -0.310 68.545 68.868 -0.022 0.000 0.862 246 T HN 0.309 nan 8.240 nan 0.000 0.438 247 I N 1.210 121.712 120.570 -0.112 0.000 2.208 247 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 247 I C 2.929 178.852 176.117 -0.322 0.000 1.097 247 I CA 1.163 62.334 61.300 -0.214 0.000 1.363 247 I CB -0.538 37.300 38.000 -0.271 0.000 1.051 247 I HN 0.211 nan 8.210 nan 0.000 0.413 248 A N 0.414 123.053 122.820 -0.302 0.000 1.908 248 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 248 A C 2.216 179.703 177.584 -0.162 0.000 1.181 248 A CA 2.129 54.002 52.037 -0.273 0.000 0.627 248 A CB -0.548 18.366 19.000 -0.144 0.000 0.818 248 A HN 0.402 nan 8.150 nan 0.000 0.445 249 E N 0.047 120.182 120.200 -0.107 0.000 2.106 249 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 249 E C 2.134 178.691 176.600 -0.073 0.000 0.984 249 E CA 1.601 57.960 56.400 -0.068 0.000 0.806 249 E CB -0.313 29.360 29.700 -0.044 0.000 0.750 249 E HN 0.725 nan 8.360 nan 0.000 0.458 250 Q N -0.360 119.386 119.800 -0.091 0.000 2.170 250 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 250 Q C 2.225 178.176 176.000 -0.082 0.000 0.976 250 Q CA 1.322 57.079 55.803 -0.075 0.000 0.858 250 Q CB -0.055 28.638 28.738 -0.075 0.000 0.907 250 Q HN 0.396 nan 8.270 nan 0.000 0.433 251 I N 0.328 120.818 120.570 -0.133 0.000 2.233 251 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 251 I C 2.375 178.455 176.117 -0.061 0.000 1.093 251 I CA 0.842 62.071 61.300 -0.119 0.000 1.380 251 I CB -0.317 37.557 38.000 -0.210 0.000 1.067 251 I HN 0.137 nan 8.210 nan 0.000 0.413 252 A N -0.113 122.669 122.820 -0.063 0.000 1.933 252 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 252 A C 2.318 179.888 177.584 -0.023 0.000 1.175 252 A CA 1.498 53.517 52.037 -0.031 0.000 0.628 252 A CB -0.584 18.400 19.000 -0.028 0.000 0.814 252 A HN 0.457 nan 8.150 nan 0.000 0.444 253 Q N 0.134 119.917 119.800 -0.029 0.000 2.079 253 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 253 Q C 1.103 177.090 176.000 -0.023 0.000 0.974 253 Q CA 1.344 57.132 55.803 -0.025 0.000 0.840 253 Q CB -0.149 28.574 28.738 -0.025 0.000 0.898 253 Q HN 0.708 nan 8.270 nan 0.000 0.430 257 K N 0.511 120.864 120.400 -0.079 0.000 2.103 257 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 257 K C 0.420 176.932 176.600 -0.146 0.000 1.048 257 K CA 1.743 57.976 56.287 -0.089 0.000 0.930 257 K CB 0.082 32.540 32.500 -0.071 0.000 0.716 257 K HN 0.192 nan 8.250 nan 0.000 0.444 258 N N -0.322 118.215 118.700 -0.272 0.000 2.328 258 N HA 0.095 4.835 4.740 -0.000 0.000 0.247 258 N C -0.095 175.209 175.510 -0.345 0.000 1.165 258 N CA 0.711 53.505 53.050 -0.426 0.000 0.873 258 N CB 1.380 39.305 38.487 -0.936 0.000 1.125 258 N HN 0.421 nan 8.380 nan 0.000 0.513 259 G N 0.125 108.824 108.800 -0.168 0.000 2.160 259 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 259 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 259 G C 0.445 175.340 174.900 -0.009 0.000 1.022 259 G CA 0.045 45.104 45.100 -0.069 0.000 0.741 259 G HN 0.560 nan 8.290 nan 0.000 0.508 260 G N -1.540 107.259 108.800 -0.002 0.000 2.535 260 G HA2 0.657 4.617 3.960 -0.000 0.000 0.303 260 G HA3 0.657 4.617 3.960 -0.000 0.000 0.303 260 G C 0.946 175.868 174.900 0.036 0.000 1.237 260 G CA -0.504 44.642 45.100 0.075 0.000 0.986 260 G HN 0.497 nan 8.290 nan 0.000 0.494 261 L N -0.458 120.792 121.223 0.044 0.000 2.642 261 L HA 0.327 4.667 4.340 -0.000 0.000 0.233 261 L C 0.730 177.620 176.870 0.033 0.000 1.077 261 L CA -0.070 54.785 54.840 0.026 0.000 0.879 261 L CB 0.049 42.117 42.059 0.015 0.000 1.151 261 L HN 0.300 nan 8.230 nan 0.000 0.495 262 I N 1.842 122.438 120.570 0.044 0.000 2.662 262 I HA -0.029 4.140 4.170 -0.000 0.000 0.285 262 I C 0.789 176.924 176.117 0.031 0.000 1.161 262 I CA 0.425 61.752 61.300 0.045 0.000 1.415 262 I CB 0.388 38.414 38.000 0.043 0.000 1.385 262 I HN 0.223 nan 8.210 nan 0.000 0.552 263 T N 2.256 116.833 114.554 0.039 0.000 2.927 263 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 263 T C 0.797 175.519 174.700 0.037 0.000 1.040 263 T CA -1.011 61.106 62.100 0.029 0.000 1.010 263 T CB 1.880 70.766 68.868 0.030 0.000 1.177 263 T HN 0.475 nan 8.240 nan 0.000 0.546 264 K N -0.009 120.408 120.400 0.028 0.000 2.211 264 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 264 K C 2.071 178.711 176.600 0.066 0.000 1.050 264 K CA 1.157 57.466 56.287 0.037 0.000 0.945 264 K CB -0.064 32.450 32.500 0.023 0.000 0.732 264 K HN 0.756 nan 8.250 nan 0.000 0.451 265 E N 1.207 121.443 120.200 0.059 0.000 2.072 265 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 265 E C 1.359 178.015 176.600 0.094 0.000 0.985 265 E CA 1.218 57.658 56.400 0.067 0.000 0.801 265 E CB 0.230 29.960 29.700 0.051 0.000 0.750 265 E HN 0.187 nan 8.360 nan 0.000 0.452 266 D N 0.377 120.838 120.400 0.101 0.000 2.117 266 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 266 D C 2.125 178.550 176.300 0.210 0.000 0.987 266 D CA 0.849 54.933 54.000 0.139 0.000 0.829 266 D CB -0.144 40.732 40.800 0.127 0.000 0.961 266 D HN 0.260 nan 8.370 nan 0.000 0.460 267 L N 0.845 122.193 121.223 0.208 0.000 2.046 267 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 267 L C 2.563 179.656 176.870 0.371 0.000 1.077 267 L CA 1.164 56.207 54.840 0.339 0.000 0.747 267 L CB -0.382 41.804 42.059 0.211 0.000 0.896 267 L HN -0.038 nan 8.230 nan 0.000 0.432 268 A N -0.307 122.648 122.820 0.225 0.000 2.015 268 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 268 A C 2.333 179.988 177.584 0.120 0.000 1.163 268 A CA 1.502 53.640 52.037 0.168 0.000 0.646 268 A CB -0.503 18.565 19.000 0.113 0.000 0.806 268 A HN 0.395 nan 8.150 nan 0.000 0.448 269 A N -2.123 120.772 122.820 0.126 0.000 2.218 269 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 269 A C 0.754 178.369 177.584 0.052 0.000 1.168 269 A CA -0.240 51.842 52.037 0.075 0.000 0.804 269 A CB -0.422 18.622 19.000 0.074 0.000 0.834 269 A HN 0.515 nan 8.150 nan 0.000 0.482 270 Y N 1.965 122.277 120.300 0.021 0.000 2.480 270 Y HA 0.340 4.890 4.550 -0.000 0.000 0.338 270 Y C 0.367 176.192 175.900 -0.124 0.000 1.220 270 Y CA 0.503 58.592 58.100 -0.018 0.000 1.430 270 Y CB 0.500 38.975 38.460 0.025 0.000 1.311 270 Y HN 0.359 nan 8.280 nan 0.000 0.575 271 K N 3.884 123.688 120.400 -0.994 0.000 2.542 271 K HA 0.804 5.124 4.320 -0.000 0.000 0.259 271 K C -1.846 174.429 176.600 -0.542 0.000 0.932 271 K CA -0.969 55.011 56.287 -0.511 0.000 0.820 271 K CB 1.320 33.664 32.500 -0.259 0.000 1.345 271 K HN 0.639 nan 8.250 nan 0.000 0.432 272 A N 2.019 124.791 122.820 -0.080 0.000 2.371 272 A HA 0.565 4.884 4.320 -0.000 0.000 0.257 272 A C -0.439 177.164 177.584 0.032 0.000 1.089 272 A CA -0.600 51.505 52.037 0.113 0.000 0.794 272 A CB 0.682 19.810 19.000 0.213 0.000 1.029 272 A HN 0.445 nan 8.150 nan 0.000 0.488 273 V N 2.129 122.088 119.914 0.076 0.000 2.531 273 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 273 V C 0.027 176.164 176.094 0.071 0.000 1.034 273 V CA -0.595 61.728 62.300 0.039 0.000 0.865 273 V CB 1.429 33.255 31.823 0.006 0.000 0.995 273 V HN 1.031 nan 8.190 nan 0.000 0.424 274 E N 4.980 125.216 120.200 0.060 0.000 2.259 274 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 274 E C -0.363 176.248 176.600 0.018 0.000 1.037 274 E CA -0.390 56.050 56.400 0.068 0.000 0.854 274 E CB 0.787 30.542 29.700 0.091 0.000 1.051 274 E HN 0.594 nan 8.360 nan 0.000 0.409 275 R N 2.105 122.599 120.500 -0.009 0.000 2.912 275 R HA 0.390 4.730 4.340 -0.000 0.000 0.262 275 R C -0.808 175.442 176.300 -0.083 0.000 1.057 275 R CA -0.946 55.118 56.100 -0.061 0.000 0.981 275 R CB 1.850 32.090 30.300 -0.099 0.000 1.201 275 R HN 0.418 nan 8.270 nan 0.000 0.484 276 T N 3.438 117.918 114.554 -0.125 0.000 2.794 276 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 276 T C -2.267 172.326 174.700 -0.179 0.000 0.949 276 T CA -1.166 60.852 62.100 -0.136 0.000 1.101 276 T CB 0.944 69.717 68.868 -0.159 0.000 0.905 276 T HN 0.224 nan 8.240 nan 0.000 0.516 277 P HA 0.172 nan 4.420 nan 0.000 0.269 277 P C -0.153 177.080 177.300 -0.111 0.000 1.215 277 P CA -0.585 62.467 63.100 -0.080 0.000 0.780 277 P CB 0.427 32.150 31.700 0.037 0.000 0.898 278 I N 1.481 121.972 120.570 -0.132 0.000 2.474 278 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 278 I C 0.753 176.827 176.117 -0.073 0.000 1.048 278 I CA 0.506 61.715 61.300 -0.151 0.000 1.383 278 I CB 0.361 38.278 38.000 -0.140 0.000 1.412 278 I HN 0.421 nan 8.210 nan 0.000 0.531 279 S N 4.098 119.744 115.700 -0.091 0.000 2.541 279 S HA 0.926 5.396 4.470 -0.000 0.000 0.280 279 S C -0.478 174.026 174.600 -0.159 0.000 1.112 279 S CA -0.682 57.377 58.200 -0.234 0.000 0.925 279 S CB 2.357 65.379 63.200 -0.297 0.000 1.067 279 S HN 0.901 nan 8.310 nan 0.000 0.479 280 G N 0.358 109.033 108.800 -0.209 0.000 2.690 280 G HA2 0.577 4.537 3.960 -0.000 0.000 0.291 280 G HA3 0.577 4.537 3.960 -0.000 0.000 0.291 280 G C -2.167 172.692 174.900 -0.068 0.000 1.403 280 G CA -0.582 44.467 45.100 -0.085 0.000 0.864 280 G HN 0.715 nan 8.290 nan 0.000 0.480 281 D N -0.486 119.922 120.400 0.013 0.000 2.308 281 D HA 0.404 5.044 4.640 -0.000 0.000 0.242 281 D C -1.681 174.712 176.300 0.155 0.000 1.059 281 D CA -0.405 53.629 54.000 0.057 0.000 0.830 281 D CB 1.982 42.798 40.800 0.027 0.000 1.161 281 D HN 0.281 nan 8.370 nan 0.000 0.494 282 Y N 4.256 124.590 120.300 0.057 0.000 2.363 282 Y HA 0.249 4.799 4.550 -0.000 0.000 0.325 282 Y C 0.327 176.322 175.900 0.159 0.000 0.984 282 Y CA -0.651 57.496 58.100 0.077 0.000 1.248 282 Y CB 0.597 39.086 38.460 0.047 0.000 1.116 282 Y HN 0.505 nan 8.280 nan 0.000 0.470 283 R N 4.105 124.471 120.500 -0.225 0.000 3.516 283 R HA -0.261 4.079 4.340 -0.000 0.000 0.271 283 R C 1.012 177.330 176.300 0.030 0.000 1.098 283 R CA 1.082 57.093 56.100 -0.149 0.000 0.732 283 R CB -1.926 28.215 30.300 -0.266 0.000 1.152 283 R HN 1.304 nan 8.270 nan 0.000 0.455 284 G N -1.898 106.909 108.800 0.012 0.000 2.234 284 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.235 284 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.235 284 G C 0.016 174.857 174.900 -0.098 0.000 0.997 284 G CA 0.298 45.358 45.100 -0.067 0.000 0.623 284 G HN 0.375 nan 8.290 nan 0.000 0.514 285 Y N 1.211 121.534 120.300 0.038 0.000 2.320 285 Y HA 0.592 5.142 4.550 -0.000 0.000 0.324 285 Y C 0.961 176.884 175.900 0.038 0.000 1.190 285 Y CA -0.353 57.784 58.100 0.062 0.000 1.215 285 Y CB 0.968 39.490 38.460 0.105 0.000 1.221 285 Y HN 0.181 nan 8.280 nan 0.000 0.486 286 Q N 1.867 121.763 119.800 0.160 0.000 2.314 286 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 286 Q C -1.297 174.654 176.000 -0.081 0.000 0.951 286 Q CA -0.736 55.053 55.803 -0.023 0.000 0.909 286 Q CB 1.779 30.508 28.738 -0.016 0.000 1.236 286 Q HN 0.381 nan 8.270 nan 0.000 0.444 287 V N 3.844 123.640 119.914 -0.196 0.000 2.370 287 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 287 V C -1.007 174.897 176.094 -0.317 0.000 1.023 287 V CA -0.674 61.538 62.300 -0.146 0.000 0.857 287 V CB 0.169 31.946 31.823 -0.077 0.000 0.985 287 V HN 0.633 nan 8.190 nan 0.000 0.443 288 Y N 2.857 123.159 120.300 0.004 0.000 2.335 288 Y HA 0.694 5.244 4.550 -0.000 0.000 0.338 288 Y C 0.527 176.404 175.900 -0.039 0.000 0.977 288 Y CA 0.008 58.095 58.100 -0.022 0.000 1.114 288 Y CB 2.186 40.633 38.460 -0.021 0.000 1.182 288 Y HN 0.641 nan 8.280 nan 0.000 0.463 292 P HA 0.076 nan 4.420 nan 0.000 0.266 292 P C -1.651 175.569 177.300 -0.134 0.000 1.193 292 P CA -0.523 62.508 63.100 -0.116 0.000 0.770 292 P CB -0.140 31.540 31.700 -0.032 0.000 0.836 293 P HA -0.091 nan 4.420 nan 0.000 0.236 293 P C 0.207 177.552 177.300 0.075 0.000 1.172 293 P CA 0.861 63.999 63.100 0.064 0.000 0.759 293 P CB 0.218 32.032 31.700 0.190 0.000 0.843 294 S N 0.713 116.322 115.700 -0.150 0.000 2.545 294 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 294 S C 1.035 175.629 174.600 -0.010 0.000 1.299 294 S CA -0.385 57.775 58.200 -0.067 0.000 1.048 294 S CB 0.244 63.242 63.200 -0.336 0.000 0.938 294 S HN 0.146 nan 8.310 nan 0.000 0.496 295 S N 2.968 118.716 115.700 0.080 0.000 2.561 295 S HA 0.370 4.840 4.470 -0.000 0.000 0.245 295 S C 0.953 175.645 174.600 0.153 0.000 1.001 295 S CA -0.050 58.223 58.200 0.122 0.000 1.002 295 S CB 0.324 63.627 63.200 0.173 0.000 0.805 295 S HN 0.800 nan 8.310 nan 0.000 0.458 296 G N 1.113 109.945 108.800 0.053 0.000 2.881 296 G HA2 0.383 4.343 3.960 -0.000 0.000 0.198 296 G HA3 0.383 4.343 3.960 -0.000 0.000 0.198 296 G C 1.194 176.078 174.900 -0.026 0.000 1.081 296 G CA 0.312 45.437 45.100 0.042 0.000 0.787 296 G HN 0.521 nan 8.290 nan 0.000 0.622 297 G N 1.682 110.439 108.800 -0.071 0.000 2.491 297 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 297 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 297 G C 1.757 176.586 174.900 -0.118 0.000 1.180 297 G CA 1.109 46.153 45.100 -0.094 0.000 0.774 297 G HN 0.382 nan 8.290 nan 0.000 0.562 298 I N 0.150 120.608 120.570 -0.188 0.000 2.163 298 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 298 I C 2.565 178.522 176.117 -0.266 0.000 1.085 298 I CA 1.240 62.394 61.300 -0.242 0.000 1.347 298 I CB -0.324 37.460 38.000 -0.360 0.000 1.044 298 I HN 0.213 nan 8.210 nan 0.000 0.408 299 H N 0.153 119.198 119.070 -0.042 0.000 2.462 299 H HA 0.029 4.585 4.556 -0.000 0.000 0.292 299 H C 2.369 177.640 175.328 -0.095 0.000 1.049 299 H CA 1.076 57.073 56.048 -0.086 0.000 1.334 299 H CB -0.055 29.597 29.762 -0.183 0.000 1.404 299 H HN 0.383 nan 8.280 nan 0.000 0.544 300 I N 0.006 120.572 120.570 -0.007 0.000 2.202 300 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 300 I C 2.391 178.474 176.117 -0.057 0.000 1.091 300 I CA 0.667 61.943 61.300 -0.040 0.000 1.368 300 I CB -0.126 37.845 38.000 -0.049 0.000 1.058 300 I HN -0.005 nan 8.210 nan 0.000 0.410 301 V N 0.605 120.487 119.914 -0.052 0.000 2.343 301 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 301 V C 2.467 178.554 176.094 -0.012 0.000 1.051 301 V CA 2.089 64.364 62.300 -0.041 0.000 1.036 301 V CB -0.697 31.105 31.823 -0.034 0.000 0.654 301 V HN 0.528 nan 8.190 nan 0.000 0.451 302 Q N -0.052 119.751 119.800 0.004 0.000 2.020 302 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 302 Q C 2.235 178.244 176.000 0.015 0.000 0.982 302 Q CA 2.289 58.110 55.803 0.030 0.000 0.838 302 Q CB -0.226 28.571 28.738 0.097 0.000 0.899 302 Q HN 0.633 nan 8.270 nan 0.000 0.423 303 I N 0.678 121.256 120.570 0.013 0.000 2.286 303 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 303 I C 2.269 178.386 176.117 -0.000 0.000 1.115 303 I CA 0.882 62.185 61.300 0.006 0.000 1.392 303 I CB -0.234 37.761 38.000 -0.007 0.000 1.065 303 I HN 0.297 nan 8.210 nan 0.000 0.418 304 L N 0.403 121.594 121.223 -0.053 0.000 2.046 304 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 304 L C 2.312 179.277 176.870 0.158 0.000 1.077 304 L CA 1.169 55.948 54.840 -0.102 0.000 0.747 304 L CB -0.719 41.171 42.059 -0.282 0.000 0.896 304 L HN 0.316 nan 8.230 nan 0.000 0.432 305 N N 0.348 119.110 118.700 0.103 0.000 2.104 305 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 305 N C 1.861 177.429 175.510 0.096 0.000 1.024 305 N CA 1.390 54.502 53.050 0.104 0.000 0.853 305 N CB -0.213 38.293 38.487 0.031 0.000 1.008 305 N HN 0.332 nan 8.380 nan 0.000 0.424 306 I N 0.872 121.488 120.570 0.077 0.000 2.163 306 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 306 I C 2.006 178.287 176.117 0.273 0.000 1.081 306 I CA 0.817 62.180 61.300 0.106 0.000 1.353 306 I CB -0.290 37.749 38.000 0.065 0.000 1.054 306 I HN 0.047 nan 8.210 nan 0.000 0.407 307 L N 0.415 121.807 121.223 0.282 0.000 2.187 307 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 307 L C 2.498 179.648 176.870 0.467 0.000 1.100 307 L CA 1.258 56.340 54.840 0.405 0.000 0.765 307 L CB -0.701 41.522 42.059 0.273 0.000 0.904 307 L HN 0.360 nan 8.230 nan 0.000 0.437 308 E N 0.628 121.054 120.200 0.377 0.000 2.209 308 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 308 E C 1.517 178.141 176.600 0.040 0.000 0.993 308 E CA 0.849 57.336 56.400 0.145 0.000 0.819 308 E CB 0.108 29.848 29.700 0.066 0.000 0.745 308 E HN 0.497 nan 8.360 nan 0.000 0.477 309 N N -0.314 118.391 118.700 0.009 0.000 2.571 309 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 309 N C -0.662 174.542 175.510 -0.510 0.000 1.154 309 N CA 0.643 53.528 53.050 -0.276 0.000 0.907 309 N CB 0.185 38.418 38.487 -0.424 0.000 0.977 309 N HN 0.044 nan 8.380 nan 0.000 0.449 310 F N -0.229 119.764 119.950 0.073 0.000 2.561 310 F HA 0.302 4.829 4.527 -0.000 0.000 0.321 310 F C 0.755 176.619 175.800 0.107 0.000 1.065 310 F CA -1.222 56.856 58.000 0.129 0.000 0.934 310 F CB 1.259 40.375 39.000 0.193 0.000 1.215 310 F HN -0.260 nan 8.300 nan 0.000 0.471 314 K N 0.242 120.564 120.400 -0.130 0.000 2.026 314 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 314 K C 1.705 178.178 176.600 -0.212 0.000 1.048 314 K CA 2.017 58.158 56.287 -0.244 0.000 0.929 314 K CB -0.189 32.036 32.500 -0.458 0.000 0.713 314 K HN 0.117 nan 8.250 nan 0.000 0.439 315 Y N 0.082 120.407 120.300 0.042 0.000 2.163 315 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 315 Y C 1.458 177.373 175.900 0.026 0.000 1.136 315 Y CA 1.029 59.144 58.100 0.024 0.000 1.147 315 Y CB -0.652 37.812 38.460 0.007 0.000 0.987 315 Y HN 0.273 nan 8.280 nan 0.000 0.509 316 G N -0.391 108.522 108.800 0.188 0.000 2.690 316 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.686 316 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.686 316 G C -0.687 174.297 174.900 0.140 0.000 1.277 316 G CA -0.671 44.520 45.100 0.152 0.000 0.799 316 G HN 0.288 nan 8.290 nan 0.000 0.613 317 F N 1.784 121.763 119.950 0.049 0.000 2.607 317 F HA 0.397 4.924 4.527 -0.000 0.000 0.374 317 F C 1.682 177.498 175.800 0.026 0.000 1.104 317 F CA 1.946 59.965 58.000 0.031 0.000 1.296 317 F CB 0.738 39.749 39.000 0.019 0.000 1.085 317 F HN 2.235 nan 8.300 nan 0.000 0.584 318 G N 3.321 111.614 108.800 -0.845 0.000 2.168 318 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 318 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 318 G C 0.077 174.880 174.900 -0.162 0.000 0.997 318 G CA 0.428 45.266 45.100 -0.438 0.000 0.708 318 G HN 1.210 nan 8.290 nan 0.000 0.520 319 S N -0.850 114.774 115.700 -0.127 0.000 2.585 319 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 319 S C 1.603 176.145 174.600 -0.096 0.000 1.241 319 S CA 0.381 58.552 58.200 -0.049 0.000 1.041 319 S CB 2.011 65.231 63.200 0.033 0.000 0.987 319 S HN 1.599 nan 8.310 nan 0.000 0.512 320 A N 2.055 124.830 122.820 -0.075 0.000 1.908 320 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 320 A C 1.772 179.264 177.584 -0.154 0.000 1.181 320 A CA 1.827 53.804 52.037 -0.100 0.000 0.627 320 A CB -0.997 17.962 19.000 -0.069 0.000 0.818 320 A HN 0.889 nan 8.150 nan 0.000 0.445 321 D N 0.294 120.588 120.400 -0.178 0.000 2.097 321 D HA 0.072 4.712 4.640 -0.000 0.000 0.195 321 D C 1.498 177.507 176.300 -0.485 0.000 0.989 321 D CA 1.189 54.964 54.000 -0.375 0.000 0.827 321 D CB -0.716 39.771 40.800 -0.523 0.000 0.966 321 D HN 0.477 nan 8.370 nan 0.000 0.456 328 E N 1.040 121.207 120.200 -0.055 0.000 2.051 328 E HA -0.094 4.255 4.350 -0.000 0.000 0.192 328 E C 2.268 178.941 176.600 0.123 0.000 0.991 328 E CA 1.549 57.952 56.400 0.004 0.000 0.799 328 E CB -0.548 29.167 29.700 0.025 0.000 0.748 328 E HN 0.696 nan 8.360 nan 0.000 0.449 329 A N 1.408 124.287 122.820 0.098 0.000 1.908 329 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 329 A C 2.066 179.748 177.584 0.163 0.000 1.181 329 A CA 1.839 53.971 52.037 0.158 0.000 0.627 329 A CB -0.562 18.470 19.000 0.053 0.000 0.818 329 A HN 0.240 nan 8.150 nan 0.000 0.445 330 E N -0.288 119.977 120.200 0.108 0.000 2.110 330 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 330 E C 2.040 178.769 176.600 0.216 0.000 0.988 330 E CA 1.354 57.862 56.400 0.179 0.000 0.804 330 E CB -0.112 29.700 29.700 0.186 0.000 0.745 330 E HN 0.610 nan 8.360 nan 0.000 0.458 331 K N -0.011 120.419 120.400 0.049 0.000 2.009 331 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 331 K C 2.025 178.579 176.600 -0.077 0.000 1.049 331 K CA 1.723 57.956 56.287 -0.090 0.000 0.929 331 K CB -0.295 32.011 32.500 -0.323 0.000 0.714 331 K HN 0.171 nan 8.250 nan 0.000 0.440 332 Y N 0.517 120.845 120.300 0.047 0.000 2.181 332 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 332 Y C 2.462 178.391 175.900 0.047 0.000 1.146 332 Y CA 1.210 59.337 58.100 0.044 0.000 1.164 332 Y CB -0.618 37.845 38.460 0.005 0.000 0.982 332 Y HN 0.128 nan 8.280 nan 0.000 0.515 333 A N -0.741 122.177 122.820 0.164 0.000 1.902 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 333 A C 1.878 179.317 177.584 -0.242 0.000 1.181 333 A CA 1.595 53.636 52.037 0.007 0.000 0.623 333 A CB -1.224 17.746 19.000 -0.050 0.000 0.818 333 A HN 0.523 nan 8.150 nan 0.000 0.443 334 Y N -0.160 120.056 120.300 -0.140 0.000 2.293 334 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 334 Y C 2.845 178.666 175.900 -0.131 0.000 1.137 334 Y CA 0.763 58.751 58.100 -0.187 0.000 1.202 334 Y CB -0.350 38.035 38.460 -0.124 0.000 0.990 334 Y HN 0.342 nan 8.280 nan 0.000 0.537 335 A N 0.069 122.935 122.820 0.076 0.000 1.877 335 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 335 A C 1.895 179.509 177.584 0.049 0.000 1.186 335 A CA 2.051 54.118 52.037 0.051 0.000 0.620 335 A CB -0.688 18.348 19.000 0.060 0.000 0.822 335 A HN 0.321 nan 8.150 nan 0.000 0.443 336 D N -0.440 120.031 120.400 0.117 0.000 2.117 336 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 336 D C 2.163 178.570 176.300 0.178 0.000 0.987 336 D CA 1.671 55.822 54.000 0.251 0.000 0.829 336 D CB -0.364 40.705 40.800 0.448 0.000 0.961 336 D HN 0.732 nan 8.370 nan 0.000 0.460 337 R N 0.974 121.438 120.500 -0.061 0.000 2.120 337 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 337 R C 1.950 178.275 176.300 0.042 0.000 1.123 337 R CA 1.841 57.934 56.100 -0.012 0.000 0.975 337 R CB -0.576 29.457 30.300 -0.445 0.000 0.866 337 R HN 0.121 nan 8.270 nan 0.000 0.446 338 S N -0.794 114.901 115.700 -0.007 0.000 2.547 338 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 338 S C 1.589 176.151 174.600 -0.064 0.000 0.980 338 S CA 1.040 59.233 58.200 -0.011 0.000 0.941 338 S CB 0.239 63.432 63.200 -0.011 0.000 0.763 338 S HN 0.604 nan 8.310 nan 0.000 0.532 339 E N 0.051 120.163 120.200 -0.148 0.000 2.354 339 E HA 0.211 4.561 4.350 -0.000 0.000 0.203 339 E C 0.698 177.098 176.600 -0.334 0.000 0.841 339 E CA 0.234 56.426 56.400 -0.346 0.000 1.046 339 E CB -0.136 29.150 29.700 -0.690 0.000 1.040 339 E HN 0.576 nan 8.360 nan 0.000 0.504 340 Y N 0.191 120.553 120.300 0.103 0.000 2.458 340 Y HA 0.354 4.904 4.550 -0.000 0.000 0.256 340 Y C 0.252 176.219 175.900 0.112 0.000 1.159 340 Y CA -0.283 57.878 58.100 0.102 0.000 1.261 340 Y CB 0.555 39.077 38.460 0.103 0.000 1.119 340 Y HN 0.005 nan 8.280 nan 0.000 0.524 341 L N 0.342 121.704 121.223 0.232 0.000 2.334 341 L HA 0.705 5.045 4.340 -0.000 0.000 0.277 341 L C 0.532 177.486 176.870 0.140 0.000 1.075 341 L CA 0.125 55.079 54.840 0.190 0.000 0.804 341 L CB 0.974 43.157 42.059 0.206 0.000 1.174 341 L HN 0.314 nan 8.230 nan 0.000 0.438 342 G N 1.703 110.583 108.800 0.132 0.000 2.488 342 G HA2 0.110 4.070 3.960 -0.000 0.000 0.301 342 G HA3 0.110 4.070 3.960 -0.000 0.000 0.301 342 G C -1.575 173.404 174.900 0.132 0.000 1.339 342 G CA -0.565 44.608 45.100 0.121 0.000 0.803 342 G HN 0.418 nan 8.290 nan 0.000 0.482 343 D N 1.171 121.663 120.400 0.154 0.000 2.363 343 D HA 0.192 4.832 4.640 -0.000 0.000 0.263 343 D C -0.547 175.886 176.300 0.221 0.000 1.258 343 D CA -1.709 52.414 54.000 0.206 0.000 0.907 343 D CB 1.637 42.611 40.800 0.290 0.000 1.107 343 D HN 0.052 nan 8.370 nan 0.000 0.495 344 P HA -0.149 nan 4.420 nan 0.000 0.220 344 P C 0.318 177.655 177.300 0.061 0.000 1.144 344 P CA 0.819 63.975 63.100 0.094 0.000 0.800 344 P CB 0.463 32.185 31.700 0.038 0.000 0.772 345 D N -1.676 118.756 120.400 0.053 0.000 2.355 345 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 345 D C 1.269 177.326 176.300 -0.405 0.000 1.004 345 D CA 0.712 54.614 54.000 -0.164 0.000 0.880 345 D CB -0.256 40.407 40.800 -0.229 0.000 0.911 345 D HN 0.304 nan 8.370 nan 0.000 0.528 346 F N -0.513 119.459 119.950 0.036 0.000 2.711 346 F HA 0.183 4.710 4.527 -0.000 0.000 0.296 346 F C 0.585 176.411 175.800 0.044 0.000 1.096 346 F CA -0.194 57.828 58.000 0.037 0.000 1.280 346 F CB 1.171 40.195 39.000 0.040 0.000 1.060 346 F HN -0.301 nan 8.300 nan 0.000 0.608 347 V N 0.837 120.879 119.914 0.213 0.000 2.841 347 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 347 V C -1.121 175.048 176.094 0.127 0.000 1.090 347 V CA -1.027 61.365 62.300 0.154 0.000 0.930 347 V CB 1.967 33.884 31.823 0.158 0.000 1.014 347 V HN -0.067 nan 8.190 nan 0.000 0.425 348 K N 4.533 124.997 120.400 0.107 0.000 2.349 348 K HA 0.457 4.777 4.320 -0.000 0.000 0.288 348 K C -1.001 175.675 176.600 0.126 0.000 1.058 348 K CA 0.127 56.477 56.287 0.105 0.000 0.953 348 K CB 0.800 33.343 32.500 0.072 0.000 0.997 348 K HN 0.495 nan 8.250 nan 0.000 0.477 349 V N 8.394 128.408 119.914 0.166 0.000 2.407 349 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 349 V C -1.827 174.361 176.094 0.156 0.000 1.037 349 V CA -1.575 60.836 62.300 0.185 0.000 0.900 349 V CB 1.421 33.370 31.823 0.211 0.000 0.983 349 V HN 0.834 nan 8.190 nan 0.000 0.459 350 P HA 0.021 nan 4.420 nan 0.000 0.226 350 P C 1.040 178.249 177.300 -0.151 0.000 1.783 350 P CA -0.228 62.778 63.100 -0.157 0.000 0.980 350 P CB -0.153 31.391 31.700 -0.261 0.000 1.967 351 W N 1.622 122.880 121.300 -0.071 0.000 2.374 351 W HA -0.151 4.509 4.660 -0.000 0.000 0.288 351 W C 0.740 177.217 176.519 -0.070 0.000 1.218 351 W CA 0.488 57.787 57.345 -0.076 0.000 1.245 351 W CB -1.496 27.924 29.460 -0.068 0.000 1.126 351 W HN 0.099 nan 8.180 nan 0.000 0.545 352 Q N 1.659 120.928 119.800 -0.884 0.000 2.050 352 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 352 Q C 2.815 178.631 176.000 -0.307 0.000 0.980 352 Q CA 2.913 58.280 55.803 -0.726 0.000 0.840 352 Q CB -1.023 27.157 28.738 -0.930 0.000 0.898 352 Q HN 0.325 nan 8.270 nan 0.000 0.424 353 A N 0.603 123.244 122.820 -0.298 0.000 1.855 353 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 353 A C 2.103 179.583 177.584 -0.173 0.000 1.191 353 A CA 1.230 53.131 52.037 -0.227 0.000 0.613 353 A CB -0.853 17.978 19.000 -0.281 0.000 0.829 353 A HN 0.334 nan 8.150 nan 0.000 0.442 354 L N 0.038 121.190 121.223 -0.118 0.000 2.129 354 L HA -0.167 4.172 4.340 -0.000 0.000 0.212 354 L C 2.453 179.392 176.870 0.115 0.000 1.087 354 L CA 1.774 56.651 54.840 0.061 0.000 0.757 354 L CB -0.719 41.374 42.059 0.056 0.000 0.896 354 L HN 0.655 nan 8.230 nan 0.000 0.434 355 T N -4.275 110.312 114.554 0.056 0.000 3.163 355 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 355 T C 0.726 175.441 174.700 0.026 0.000 1.056 355 T CA -0.430 61.705 62.100 0.059 0.000 0.947 355 T CB -0.464 68.469 68.868 0.107 0.000 1.016 355 T HN 0.136 nan 8.240 nan 0.000 0.554 356 N N 1.865 120.562 118.700 -0.006 0.000 2.470 356 N HA 0.113 4.853 4.740 -0.000 0.000 0.268 356 N C 0.790 176.266 175.510 -0.055 0.000 1.136 356 N CA -0.058 52.965 53.050 -0.045 0.000 0.961 356 N CB 1.085 39.509 38.487 -0.105 0.000 1.067 356 N HN 0.300 nan 8.380 nan 0.000 0.468 357 K N 2.697 123.076 120.400 -0.035 0.000 2.211 357 K HA -0.083 4.236 4.320 -0.000 0.000 0.203 357 K C 1.665 178.228 176.600 -0.062 0.000 1.050 357 K CA 1.214 57.478 56.287 -0.039 0.000 0.945 357 K CB 0.053 32.546 32.500 -0.012 0.000 0.732 357 K HN 0.630 nan 8.250 nan 0.000 0.451 358 A N 0.762 123.554 122.820 -0.047 0.000 1.898 358 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 358 A C 2.030 179.545 177.584 -0.115 0.000 1.181 358 A CA 1.174 53.214 52.037 0.005 0.000 0.620 358 A CB -0.665 18.440 19.000 0.174 0.000 0.819 358 A HN 0.393 nan 8.150 nan 0.000 0.442 359 Y N 0.878 120.779 120.300 -0.665 0.000 2.181 359 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 359 Y C 2.600 178.288 175.900 -0.354 0.000 1.146 359 Y CA 0.961 58.513 58.100 -0.913 0.000 1.164 359 Y CB -0.817 36.931 38.460 -1.186 0.000 0.982 359 Y HN 0.295 nan 8.280 nan 0.000 0.515 360 A N 0.245 122.843 122.820 -0.370 0.000 1.933 360 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 360 A C 2.217 179.658 177.584 -0.239 0.000 1.175 360 A CA 2.025 53.861 52.037 -0.335 0.000 0.628 360 A CB -0.703 18.205 19.000 -0.152 0.000 0.814 360 A HN 0.397 nan 8.150 nan 0.000 0.444 361 K N 1.028 121.333 120.400 -0.159 0.000 2.097 361 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 361 K C 2.200 178.734 176.600 -0.110 0.000 1.049 361 K CA 2.042 58.264 56.287 -0.110 0.000 0.933 361 K CB -0.497 31.965 32.500 -0.063 0.000 0.717 361 K HN 0.559 nan 8.250 nan 0.000 0.442 362 S N -0.252 115.386 115.700 -0.102 0.000 2.419 362 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 362 S C 2.017 176.514 174.600 -0.172 0.000 1.016 362 S CA 1.160 59.325 58.200 -0.059 0.000 0.974 362 S CB -0.512 62.738 63.200 0.085 0.000 0.786 362 S HN 0.342 nan 8.310 nan 0.000 0.492 363 I N 1.868 122.246 120.570 -0.319 0.000 2.333 363 I HA 0.014 4.184 4.170 -0.000 0.000 0.246 363 I C 3.047 178.987 176.117 -0.295 0.000 1.106 363 I CA 0.877 61.887 61.300 -0.483 0.000 1.411 363 I CB -0.633 37.002 38.000 -0.608 0.000 1.082 363 I HN 0.400 nan 8.210 nan 0.000 0.420 364 A N 0.476 123.223 122.820 -0.122 0.000 2.024 364 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 364 A C 1.801 179.423 177.584 0.064 0.000 1.164 364 A CA 1.943 54.029 52.037 0.082 0.000 0.643 364 A CB -0.530 18.477 19.000 0.011 0.000 0.806 364 A HN 0.343 nan 8.150 nan 0.000 0.451 365 D N -0.446 119.931 120.400 -0.038 0.000 2.312 365 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 365 D C 1.901 178.207 176.300 0.009 0.000 0.964 365 D CA 0.954 54.944 54.000 -0.017 0.000 0.877 365 D CB -0.186 40.595 40.800 -0.032 0.000 0.924 365 D HN 0.678 nan 8.370 nan 0.000 0.515 366 Q N 0.180 119.965 119.800 -0.024 0.000 2.408 366 Q HA 0.139 4.479 4.340 -0.000 0.000 0.205 366 Q C 0.816 176.867 176.000 0.086 0.000 0.919 366 Q CA 0.098 55.909 55.803 0.012 0.000 0.932 366 Q CB 0.540 29.251 28.738 -0.046 0.000 1.058 366 Q HN 0.391 nan 8.270 nan 0.000 0.517 367 I N -0.689 119.945 120.570 0.107 0.000 2.352 367 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 367 I C -0.490 175.691 176.117 0.108 0.000 1.036 367 I CA -0.650 60.729 61.300 0.131 0.000 1.336 367 I CB 0.770 38.841 38.000 0.118 0.000 1.407 367 I HN -0.215 nan 8.210 nan 0.000 0.497 368 D N 7.679 128.118 120.400 0.065 0.000 2.329 368 D HA 0.183 4.823 4.640 -0.000 0.000 0.232 368 D C 1.271 177.569 176.300 -0.003 0.000 1.088 368 D CA -0.664 53.362 54.000 0.043 0.000 0.835 368 D CB 1.434 42.254 40.800 0.034 0.000 1.078 368 D HN 0.625 nan 8.370 nan 0.000 0.495 369 I N 1.222 121.786 120.570 -0.010 0.000 3.010 369 I HA -0.095 4.075 4.170 -0.000 0.000 0.271 369 I C 0.253 176.329 176.117 -0.067 0.000 1.293 369 I CA 0.818 62.068 61.300 -0.083 0.000 1.452 369 I CB -0.598 37.347 38.000 -0.092 0.000 1.082 369 I HN 0.203 nan 8.210 nan 0.000 0.484 370 N N 1.383 120.066 118.700 -0.028 0.000 2.171 370 N HA 0.145 4.885 4.740 -0.000 0.000 0.212 370 N C -0.011 175.487 175.510 -0.020 0.000 1.184 370 N CA 0.176 53.212 53.050 -0.023 0.000 0.888 370 N CB 1.432 39.917 38.487 -0.004 0.000 1.038 370 N HN 0.482 nan 8.380 nan 0.000 0.517 371 K N 0.721 121.110 120.400 -0.018 0.000 2.588 371 K HA 0.514 4.834 4.320 -0.000 0.000 0.250 371 K C -1.444 175.147 176.600 -0.015 0.000 0.972 371 K CA -0.438 55.840 56.287 -0.014 0.000 0.821 371 K CB 1.986 34.485 32.500 -0.001 0.000 1.249 371 K HN -0.079 nan 8.250 nan 0.000 0.442 372 A N 3.524 126.328 122.820 -0.026 0.000 2.351 372 A HA 0.276 4.596 4.320 -0.000 0.000 0.257 372 A C -0.575 176.996 177.584 -0.021 0.000 1.087 372 A CA -0.300 51.718 52.037 -0.032 0.000 0.798 372 A CB 0.525 19.495 19.000 -0.050 0.000 1.033 372 A HN 0.714 nan 8.150 nan 0.000 0.488 373 K N 2.661 123.047 120.400 -0.023 0.000 2.263 373 K HA 0.408 4.728 4.320 -0.000 0.000 0.272 373 K C -2.725 173.838 176.600 -0.062 0.000 1.033 373 K CA -1.883 54.392 56.287 -0.021 0.000 0.884 373 K CB 0.658 33.167 32.500 0.016 0.000 1.107 373 K HN 0.345 nan 8.250 nan 0.000 0.460 374 P HA -0.049 nan 4.420 nan 0.000 0.264 374 P C -0.028 177.223 177.300 -0.082 0.000 1.179 374 P CA 0.225 63.290 63.100 -0.059 0.000 0.763 374 P CB 0.771 32.448 31.700 -0.039 0.000 0.806 375 S N 1.427 117.070 115.700 -0.095 0.000 2.399 375 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 375 S C 1.780 176.334 174.600 -0.077 0.000 1.022 375 S CA 1.698 59.832 58.200 -0.110 0.000 0.983 375 S CB -0.740 62.398 63.200 -0.104 0.000 0.803 375 S HN 0.692 nan 8.310 nan 0.000 0.480 376 S N 1.021 116.688 115.700 -0.054 0.000 2.537 376 S HA -0.034 4.435 4.470 -0.000 0.000 0.240 376 S C 1.266 175.852 174.600 -0.023 0.000 0.981 376 S CA 0.903 59.082 58.200 -0.035 0.000 0.948 376 S CB -0.204 62.979 63.200 -0.028 0.000 0.759 376 S HN 0.661 nan 8.310 nan 0.000 0.531 377 E N 0.042 120.224 120.200 -0.029 0.000 2.498 377 E HA 0.332 4.682 4.350 -0.000 0.000 0.203 377 E C -0.329 176.273 176.600 0.002 0.000 1.013 377 E CA -0.223 56.174 56.400 -0.006 0.000 0.927 377 E CB 0.355 30.054 29.700 -0.002 0.000 1.012 377 E HN 0.585 nan 8.360 nan 0.000 0.482 378 I N 1.771 122.319 120.570 -0.036 0.000 2.404 378 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 378 I C 0.055 176.175 176.117 0.004 0.000 0.992 378 I CA -0.852 60.425 61.300 -0.038 0.000 1.149 378 I CB 1.461 39.319 38.000 -0.238 0.000 1.315 378 I HN -0.075 nan 8.210 nan 0.000 0.446 379 R N 4.632 125.176 120.500 0.074 0.000 2.888 379 R HA 0.554 4.894 4.340 -0.000 0.000 0.264 379 R C -2.674 173.709 176.300 0.138 0.000 1.045 379 R CA -2.046 54.100 56.100 0.077 0.000 0.962 379 R CB 1.339 31.682 30.300 0.072 0.000 1.210 379 R HN 0.230 nan 8.270 nan 0.000 0.479 380 P HA 0.017 nan 4.420 nan 0.000 0.265 380 P C -0.007 177.469 177.300 0.293 0.000 1.193 380 P CA 0.328 63.536 63.100 0.180 0.000 0.765 380 P CB 0.380 32.076 31.700 -0.006 0.000 0.823 381 G N 2.574 111.628 108.800 0.424 0.000 2.636 381 G HA2 0.139 4.099 3.960 -0.000 0.000 0.246 381 G HA3 0.139 4.099 3.960 -0.000 0.000 0.246 381 G C -0.574 174.493 174.900 0.277 0.000 1.216 381 G CA -0.579 44.767 45.100 0.411 0.000 0.854 381 G HN 0.383 nan 8.290 nan 0.000 0.572 382 K N 1.040 121.555 120.400 0.191 0.000 2.267 382 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 382 K C 0.806 177.389 176.600 -0.028 0.000 1.078 382 K CA -0.302 56.040 56.287 0.092 0.000 0.903 382 K CB 1.447 33.997 32.500 0.083 0.000 1.111 382 K HN 0.308 nan 8.250 nan 0.000 0.475 383 L N 2.083 123.224 121.223 -0.137 0.000 2.477 383 L HA 0.017 4.357 4.340 -0.000 0.000 0.220 383 L C 2.226 179.008 176.870 -0.146 0.000 1.106 383 L CA 0.255 54.963 54.840 -0.220 0.000 0.851 383 L CB -0.298 41.506 42.059 -0.425 0.000 0.994 383 L HN 0.746 nan 8.230 nan 0.000 0.462 384 A N 1.982 124.721 122.820 -0.134 0.000 1.896 384 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 384 A C 0.002 177.461 177.584 -0.210 0.000 1.206 384 A CA 2.246 54.200 52.037 -0.138 0.000 0.647 384 A CB -2.024 16.918 19.000 -0.098 0.000 0.828 384 A HN 0.340 nan 8.150 nan 0.000 0.455 385 P HA -0.079 nan 4.420 nan 0.000 0.239 385 P C -0.250 176.609 177.300 -0.735 0.000 1.184 385 P CA 0.983 63.757 63.100 -0.544 0.000 0.760 385 P CB -0.219 31.079 31.700 -0.669 0.000 0.884 386 Y N -1.375 118.839 120.300 -0.143 0.000 2.626 386 Y HA 0.240 4.790 4.550 -0.000 0.000 0.248 386 Y C 1.289 177.084 175.900 -0.175 0.000 1.147 386 Y CA -0.678 57.331 58.100 -0.150 0.000 1.219 386 Y CB 0.065 38.410 38.460 -0.191 0.000 1.279 386 Y HN -0.144 nan 8.280 nan 0.000 0.541 387 E N 0.000 120.149 120.200 -0.085 0.000 2.725 387 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 387 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 387 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440