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 2ome_1_G DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.300 176.300 0.000 0.000 0.893 33 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 33 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 34 P HA 0.194 nan 4.420 nan 0.000 0.263 34 P C -0.658 176.643 177.300 0.002 0.000 1.168 34 P CA -0.323 62.778 63.100 0.002 0.000 0.759 34 P CB 0.401 32.101 31.700 0.000 0.000 0.782 35 L N 4.101 125.327 121.223 0.006 0.000 2.289 35 L HA 0.582 4.922 4.340 0.000 0.000 0.285 35 L C -0.409 176.465 176.870 0.007 0.000 1.049 35 L CA -0.227 54.617 54.840 0.006 0.000 0.804 35 L CB 0.807 42.873 42.059 0.011 0.000 1.195 35 L HN 0.302 nan 8.230 nan 0.000 0.428 36 V N 4.144 124.060 119.914 0.003 0.000 2.444 36 V HA 0.891 5.011 4.120 0.000 0.000 0.294 36 V C -0.149 175.951 176.094 0.010 0.000 1.022 36 V CA -0.175 62.125 62.300 0.000 0.000 0.850 36 V CB 1.514 33.333 31.823 -0.007 0.000 0.992 36 V HN 0.925 nan 8.190 nan 0.000 0.426 37 A N 3.797 126.627 122.820 0.017 0.000 2.304 37 A HA 0.751 5.071 4.320 0.000 0.000 0.323 37 A C -0.294 177.309 177.584 0.032 0.000 1.195 37 A CA -0.467 51.593 52.037 0.038 0.000 0.826 37 A CB 1.433 20.476 19.000 0.073 0.000 1.184 37 A HN 2.192 nan 8.150 nan 0.000 0.496 38 L N 5.973 127.234 121.223 0.064 0.000 2.282 38 L HA 0.361 4.701 4.340 0.000 0.000 0.287 38 L C 0.783 177.705 176.870 0.086 0.000 1.075 38 L CA -0.178 54.693 54.840 0.052 0.000 0.839 38 L CB -0.965 41.158 42.059 0.107 0.000 1.219 38 L HN 0.943 nan 8.230 nan 0.000 0.434 39 L N 2.642 123.892 121.223 0.045 0.000 1.988 39 L HA -0.008 4.332 4.340 0.000 0.000 0.207 39 L C 1.723 178.653 176.870 0.100 0.000 1.071 39 L CA 1.622 56.512 54.840 0.083 0.000 0.744 39 L CB -0.125 41.980 42.059 0.076 0.000 0.893 39 L HN 0.868 nan 8.230 nan 0.000 0.433 40 D N -0.696 119.762 120.400 0.097 0.000 3.035 40 D HA 0.242 4.882 4.640 0.000 0.000 0.290 40 D C 0.102 176.513 176.300 0.186 0.000 1.360 40 D CA -0.037 54.034 54.000 0.119 0.000 0.862 40 D CB 0.501 41.348 40.800 0.079 0.000 1.078 40 D HN 0.160 nan 8.370 nan 0.000 0.487 41 G N -0.302 108.612 108.800 0.190 0.000 2.690 41 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 41 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 41 G C -0.020 174.911 174.900 0.051 0.000 1.403 41 G CA -0.850 44.352 45.100 0.170 0.000 0.864 41 G HN 0.092 nan 8.290 nan 0.000 0.480 42 R N -0.511 119.918 120.500 -0.118 0.000 2.102 42 R HA 0.090 4.430 4.340 0.000 0.000 0.208 42 R C -0.013 175.902 176.300 -0.642 0.000 1.131 42 R CA 0.002 55.819 56.100 -0.471 0.000 1.054 42 R CB -0.019 30.074 30.300 -0.346 0.000 0.954 42 R HN 0.487 nan 8.270 nan 0.000 0.465 43 D N 0.811 121.045 120.400 -0.278 0.000 2.458 43 D HA -0.076 4.564 4.640 0.000 0.000 0.243 43 D C -0.341 175.933 176.300 -0.043 0.000 1.146 43 D CA 0.327 54.232 54.000 -0.158 0.000 0.877 43 D CB 1.235 42.003 40.800 -0.054 0.000 1.176 43 D HN 0.402 nan 8.370 nan 0.000 0.461 44 C N 3.110 122.410 119.300 -0.000 0.000 3.489 44 C HA 0.220 4.680 4.460 0.000 0.000 0.264 44 C C 1.705 176.749 174.990 0.090 0.000 2.026 44 C CA 0.419 59.498 59.018 0.102 0.000 1.705 44 C CB -1.116 26.769 27.740 0.242 0.000 3.389 44 C HN 0.695 nan 8.230 nan 0.000 0.459 45 T N -1.589 113.002 114.554 0.062 0.000 3.054 45 T HA 0.019 4.369 4.350 0.000 0.000 0.259 45 T C 1.508 176.240 174.700 0.054 0.000 1.092 45 T CA 1.473 63.606 62.100 0.056 0.000 1.121 45 T CB -0.243 68.648 68.868 0.039 0.000 0.912 45 T HN 0.303 nan 8.240 nan 0.000 0.489 46 V N 1.529 121.479 119.914 0.060 0.000 2.591 46 V HA 0.008 4.128 4.120 0.000 0.000 0.249 46 V C 2.518 178.641 176.094 0.048 0.000 1.053 46 V CA 1.489 63.822 62.300 0.056 0.000 1.068 46 V CB -0.557 31.307 31.823 0.067 0.000 0.689 46 V HN 0.393 nan 8.190 nan 0.000 0.462 47 E N -0.513 119.719 120.200 0.053 0.000 2.230 47 E HA -0.036 4.314 4.350 0.000 0.000 0.192 47 E C 2.019 178.642 176.600 0.038 0.000 0.987 47 E CA 0.643 57.068 56.400 0.040 0.000 0.841 47 E CB -0.244 29.480 29.700 0.039 0.000 0.783 47 E HN 0.474 nan 8.360 nan 0.000 0.481 48 M N 0.988 120.618 119.600 0.050 0.000 2.086 48 M HA -0.068 4.412 4.480 0.000 0.000 0.261 48 M C -0.888 175.431 176.300 0.033 0.000 1.067 48 M CA 1.563 56.891 55.300 0.046 0.000 1.116 48 M CB -0.669 31.968 32.600 0.060 0.000 1.348 48 M HN 0.025 nan 8.290 nan 0.000 0.407 49 P HA -0.129 nan 4.420 nan 0.000 0.217 49 P C 1.469 178.780 177.300 0.018 0.000 1.150 49 P CA 1.527 64.642 63.100 0.024 0.000 0.832 49 P CB -0.388 31.327 31.700 0.024 0.000 0.787 50 I N -1.191 119.390 120.570 0.018 0.000 2.493 50 I HA -0.145 4.025 4.170 0.000 0.000 0.254 50 I C 1.927 178.049 176.117 0.008 0.000 1.160 50 I CA 1.239 62.546 61.300 0.012 0.000 1.445 50 I CB -0.252 37.755 38.000 0.011 0.000 1.086 50 I HN -0.109 nan 8.210 nan 0.000 0.433 51 L N -0.413 120.816 121.223 0.010 0.000 2.858 51 L HA 0.154 4.494 4.340 0.000 0.000 0.251 51 L C 2.562 179.437 176.870 0.008 0.000 1.149 51 L CA 0.056 54.900 54.840 0.006 0.000 0.955 51 L CB -0.360 41.703 42.059 0.006 0.000 1.289 51 L HN -0.003 nan 8.230 nan 0.000 0.542 52 K N 0.765 121.172 120.400 0.012 0.000 2.077 52 K HA -0.299 4.021 4.320 0.000 0.000 0.213 52 K C 1.684 178.288 176.600 0.007 0.000 1.051 52 K CA 2.597 58.891 56.287 0.012 0.000 0.929 52 K CB -1.969 30.540 32.500 0.014 0.000 0.715 52 K HN 0.560 nan 8.250 nan 0.000 0.451 53 D N -0.113 120.291 120.400 0.005 0.000 2.312 53 D HA 0.287 4.927 4.640 0.000 0.000 0.211 53 D C 1.951 178.252 176.300 0.001 0.000 0.964 53 D CA 1.180 55.181 54.000 0.003 0.000 0.877 53 D CB -0.078 40.723 40.800 0.002 0.000 0.924 53 D HN 0.441 nan 8.370 nan 0.000 0.515 54 L N -1.561 119.662 121.223 -0.000 0.000 2.577 54 L HA 0.534 4.874 4.340 0.000 0.000 0.225 54 L C 1.124 177.992 176.870 -0.002 0.000 1.053 54 L CA 0.452 55.291 54.840 -0.003 0.000 0.866 54 L CB 0.684 42.740 42.059 -0.005 0.000 1.132 54 L HN 0.348 nan 8.230 nan 0.000 0.486 55 A N -0.535 122.285 122.820 -0.001 0.000 2.539 55 A HA 0.625 4.945 4.320 0.000 0.000 0.296 55 A C -0.605 176.980 177.584 0.002 0.000 1.073 55 A CA -0.325 51.712 52.037 -0.001 0.000 0.700 55 A CB 1.119 20.118 19.000 -0.003 0.000 1.296 55 A HN -0.079 nan 8.150 nan 0.000 0.405 56 T N 1.479 116.033 114.554 -0.000 0.000 2.814 56 T HA 0.427 4.777 4.350 0.000 0.000 0.297 56 T C -0.020 174.680 174.700 -0.000 0.000 0.956 56 T CA 0.209 62.308 62.100 -0.002 0.000 1.123 56 T CB 0.273 69.136 68.868 -0.008 0.000 0.902 56 T HN 0.479 nan 8.240 nan 0.000 0.528 57 V N 3.038 122.956 119.914 0.007 0.000 2.472 57 V HA 0.804 4.924 4.120 0.000 0.000 0.290 57 V C 0.243 176.341 176.094 0.006 0.000 1.037 57 V CA -0.621 61.690 62.300 0.018 0.000 0.908 57 V CB 1.304 33.151 31.823 0.041 0.000 0.985 57 V HN 1.082 nan 8.190 nan 0.000 0.454 58 A N 4.454 127.273 122.820 -0.001 0.000 2.556 58 A HA 0.991 5.311 4.320 0.000 0.000 0.294 58 A C -1.154 176.436 177.584 0.010 0.000 1.091 58 A CA -0.559 51.429 52.037 -0.082 0.000 0.704 58 A CB 1.787 20.705 19.000 -0.137 0.000 1.300 58 A HN 0.929 nan 8.150 nan 0.000 0.406 59 F N -1.481 118.485 119.950 0.026 0.000 2.561 59 F HA 0.674 5.201 4.527 0.000 0.000 0.321 59 F C 0.287 176.106 175.800 0.031 0.000 1.065 59 F CA -1.087 56.932 58.000 0.032 0.000 0.934 59 F CB 1.098 40.121 39.000 0.039 0.000 1.215 59 F HN 0.348 nan 8.300 nan 0.000 0.471 60 C N -0.190 119.269 119.300 0.264 0.000 2.964 60 C HA 0.180 4.640 4.460 0.000 0.000 0.358 60 C C 0.591 175.709 174.990 0.213 0.000 1.289 60 C CA 0.402 59.520 59.018 0.166 0.000 1.856 60 C CB -0.813 26.989 27.740 0.103 0.000 2.488 60 C HN 1.061 nan 8.230 nan 0.000 0.604 61 D N 1.344 121.889 120.400 0.242 0.000 2.737 61 D HA -0.170 4.470 4.640 0.000 0.000 0.233 61 D C 0.124 176.482 176.300 0.096 0.000 1.155 61 D CA 0.992 55.082 54.000 0.149 0.000 0.667 61 D CB -0.828 40.059 40.800 0.145 0.000 1.060 61 D HN 0.596 nan 8.370 nan 0.000 0.427 62 A N 0.323 123.197 122.820 0.090 0.000 2.289 62 A HA 0.469 4.789 4.320 0.000 0.000 0.298 62 A C 1.052 178.666 177.584 0.049 0.000 1.208 62 A CA -0.295 51.779 52.037 0.062 0.000 0.845 62 A CB 1.208 20.243 19.000 0.059 0.000 1.125 62 A HN 0.131 nan 8.150 nan 0.000 0.517 63 Q N 0.886 120.706 119.800 0.034 0.000 2.398 63 Q HA 0.103 4.443 4.340 0.000 0.000 0.204 63 Q C 0.505 176.521 176.000 0.027 0.000 0.932 63 Q CA 1.131 56.948 55.803 0.023 0.000 0.916 63 Q CB 0.231 28.979 28.738 0.015 0.000 1.024 63 Q HN 0.934 nan 8.270 nan 0.000 0.504 64 S N -3.493 112.224 115.700 0.029 0.000 2.579 64 S HA 0.311 4.781 4.470 0.000 0.000 0.272 64 S C 0.559 175.175 174.600 0.027 0.000 1.141 64 S CA -0.369 57.848 58.200 0.028 0.000 0.843 64 S CB 1.227 64.440 63.200 0.021 0.000 1.122 64 S HN 0.024 nan 8.310 nan 0.000 0.468 65 T N 1.289 115.860 114.554 0.027 0.000 2.778 65 T HA -0.138 4.212 4.350 0.000 0.000 0.269 65 T C 2.478 177.164 174.700 -0.024 0.000 1.050 65 T CA 2.454 64.560 62.100 0.010 0.000 1.137 65 T CB -0.994 67.882 68.868 0.014 0.000 0.860 65 T HN 0.963 nan 8.240 nan 0.000 0.468 66 Q N 1.228 121.019 119.800 -0.015 0.000 2.226 66 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 66 Q C 1.866 177.854 176.000 -0.021 0.000 0.975 66 Q CA 1.649 57.438 55.803 -0.023 0.000 0.866 66 Q CB -0.792 27.939 28.738 -0.012 0.000 0.915 66 Q HN 0.732 nan 8.270 nan 0.000 0.440 67 E N -0.881 119.314 120.200 -0.007 0.000 2.481 67 E HA 0.156 4.506 4.350 0.000 0.000 0.195 67 E C -0.158 176.441 176.600 -0.002 0.000 1.047 67 E CA -0.436 55.965 56.400 0.001 0.000 0.867 67 E CB 0.097 29.807 29.700 0.016 0.000 0.858 67 E HN 0.686 nan 8.360 nan 0.000 0.513 68 I N 1.796 122.356 120.570 -0.017 0.000 2.517 68 I HA 0.008 4.178 4.170 0.000 0.000 0.285 68 I C 1.014 177.101 176.117 -0.050 0.000 1.106 68 I CA -0.074 61.211 61.300 -0.024 0.000 1.402 68 I CB 0.150 38.120 38.000 -0.050 0.000 1.399 68 I HN 0.217 nan 8.210 nan 0.000 0.535 69 H N 3.851 122.902 119.070 -0.033 0.000 2.948 69 H HA 0.280 4.836 4.556 0.000 0.000 0.351 69 H C 1.325 176.618 175.328 -0.059 0.000 1.079 69 H CA 0.147 56.170 56.048 -0.041 0.000 1.407 69 H CB 0.249 29.990 29.762 -0.034 0.000 1.373 69 H HN 0.873 nan 8.280 nan 0.000 0.605 70 E N 1.663 121.829 120.200 -0.057 0.000 2.160 70 E HA -0.173 4.177 4.350 0.000 0.000 0.195 70 E C 2.534 179.100 176.600 -0.056 0.000 0.991 70 E CA 2.735 59.095 56.400 -0.065 0.000 0.810 70 E CB -1.227 28.443 29.700 -0.050 0.000 0.742 70 E HN 1.068 nan 8.360 nan 0.000 0.466 71 K N 0.348 120.724 120.400 -0.040 0.000 2.057 71 K HA 0.071 4.391 4.320 0.000 0.000 0.207 71 K C 2.582 179.174 176.600 -0.013 0.000 1.049 71 K CA 1.381 57.652 56.287 -0.027 0.000 0.931 71 K CB -1.133 31.350 32.500 -0.027 0.000 0.714 71 K HN 0.379 nan 8.250 nan 0.000 0.440 72 V N 1.359 121.266 119.914 -0.012 0.000 2.343 72 V HA -0.228 3.892 4.120 0.000 0.000 0.247 72 V C 2.590 178.714 176.094 0.051 0.000 1.051 72 V CA 1.833 64.154 62.300 0.035 0.000 1.036 72 V CB -0.496 31.356 31.823 0.048 0.000 0.654 72 V HN 0.512 nan 8.190 nan 0.000 0.451 73 L N 0.243 121.409 121.223 -0.095 0.000 2.012 73 L HA -0.195 4.145 4.340 0.000 0.000 0.210 73 L C 2.440 179.281 176.870 -0.048 0.000 1.073 73 L CA 1.696 56.388 54.840 -0.246 0.000 0.748 73 L CB -0.756 41.115 42.059 -0.314 0.000 0.891 73 L HN 0.367 nan 8.230 nan 0.000 0.431 74 N N -0.387 118.298 118.700 -0.025 0.000 2.216 74 N HA -0.126 4.614 4.740 0.000 0.000 0.183 74 N C 1.927 177.460 175.510 0.039 0.000 1.017 74 N CA 1.725 54.777 53.050 0.004 0.000 0.861 74 N CB 0.019 38.500 38.487 -0.011 0.000 0.986 74 N HN 0.512 nan 8.380 nan 0.000 0.428 75 E N 0.141 120.369 120.200 0.046 0.000 2.453 75 E HA 0.474 4.824 4.350 0.000 0.000 0.211 75 E C 0.655 177.293 176.600 0.063 0.000 0.897 75 E CA 0.194 56.621 56.400 0.045 0.000 1.063 75 E CB -0.224 29.490 29.700 0.022 0.000 1.080 75 E HN 0.374 nan 8.360 nan 0.000 0.512 76 A N 0.824 123.703 122.820 0.099 0.000 2.548 76 A HA 0.391 4.711 4.320 0.000 0.000 0.247 76 A C 1.398 179.023 177.584 0.069 0.000 1.067 76 A CA 0.379 52.472 52.037 0.095 0.000 0.757 76 A CB 0.441 19.535 19.000 0.157 0.000 0.996 76 A HN 0.498 nan 8.150 nan 0.000 0.504 77 V N 2.945 122.875 119.914 0.027 0.000 2.992 77 V HA 0.229 4.349 4.120 0.000 0.000 0.250 77 V C 1.357 177.435 176.094 -0.027 0.000 1.090 77 V CA 1.291 63.595 62.300 0.007 0.000 1.101 77 V CB -0.560 31.267 31.823 0.006 0.000 0.743 77 V HN 1.031 nan 8.190 nan 0.000 0.468 78 G N -0.690 108.089 108.800 -0.035 0.000 2.620 78 G HA2 0.739 4.699 3.960 0.000 0.000 0.301 78 G HA3 0.739 4.699 3.960 0.000 0.000 0.301 78 G C -1.348 173.505 174.900 -0.079 0.000 1.347 78 G CA 0.017 45.077 45.100 -0.066 0.000 0.971 78 G HN 0.390 nan 8.290 nan 0.000 0.488 79 A N 1.546 124.292 122.820 -0.123 0.000 2.414 79 A HA 0.860 5.180 4.320 0.000 0.000 0.306 79 A C -0.466 177.048 177.584 -0.117 0.000 1.054 79 A CA -0.628 51.337 52.037 -0.120 0.000 0.724 79 A CB 1.489 20.366 19.000 -0.207 0.000 1.267 79 A HN 0.644 nan 8.150 nan 0.000 0.418 80 M N 2.595 122.130 119.600 -0.108 0.000 2.456 80 M HA 0.701 5.181 4.480 0.000 0.000 0.324 80 M C -0.477 175.701 176.300 -0.204 0.000 1.124 80 M CA -0.221 54.984 55.300 -0.159 0.000 0.959 80 M CB 2.039 34.541 32.600 -0.163 0.000 1.692 80 M HN 0.864 nan 8.290 nan 0.000 0.444 81 M N 0.225 119.662 119.600 -0.272 0.000 2.569 81 M HA 0.602 5.082 4.480 0.000 0.000 0.279 81 M C -1.920 174.149 176.300 -0.385 0.000 1.253 81 M CA -0.888 54.245 55.300 -0.278 0.000 0.867 81 M CB 1.903 34.438 32.600 -0.108 0.000 1.727 81 M HN 0.549 nan 8.290 nan 0.000 0.467 82 Y N -0.140 120.106 120.300 -0.090 0.000 2.684 82 Y HA 0.360 4.910 4.550 -0.000 0.000 0.373 82 Y C 1.968 177.793 175.900 -0.125 0.000 1.291 82 Y CA 0.026 58.035 58.100 -0.151 0.000 1.472 82 Y CB 0.161 38.475 38.460 -0.242 0.000 1.618 82 Y HN 0.787 nan 8.280 nan 0.000 0.674 83 H N -1.735 117.356 119.070 0.035 0.000 2.551 83 H HA 0.081 4.637 4.556 0.000 0.000 0.271 83 H C 1.064 176.385 175.328 -0.012 0.000 0.984 83 H CA 1.086 57.114 56.048 -0.034 0.000 1.164 83 H CB -0.334 29.347 29.762 -0.136 0.000 1.437 83 H HN 0.664 nan 8.280 nan 0.000 0.550 84 T N -1.235 113.116 114.554 -0.339 0.000 3.129 84 T HA 0.228 4.578 4.350 0.000 0.000 0.251 84 T C 0.722 175.400 174.700 -0.037 0.000 1.117 84 T CA -0.227 61.748 62.100 -0.208 0.000 1.034 84 T CB -0.043 68.656 68.868 -0.282 0.000 0.968 84 T HN 0.317 nan 8.240 nan 0.000 0.526 85 I N 0.949 121.518 120.570 -0.001 0.000 2.846 85 I HA 0.531 4.701 4.170 0.000 0.000 0.307 85 I C -1.224 174.922 176.117 0.049 0.000 1.053 85 I CA -0.804 60.515 61.300 0.032 0.000 1.050 85 I CB 2.404 40.428 38.000 0.039 0.000 1.239 85 I HN 0.009 nan 8.210 nan 0.000 0.439 86 T N 6.703 121.289 114.554 0.053 0.000 2.841 86 T HA 0.529 4.879 4.350 0.000 0.000 0.283 86 T C -0.663 174.074 174.700 0.062 0.000 1.000 86 T CA -0.488 61.646 62.100 0.056 0.000 0.977 86 T CB 1.457 70.356 68.868 0.051 0.000 0.979 86 T HN 0.307 nan 8.240 nan 0.000 0.446 87 L N 3.822 125.083 121.223 0.063 0.000 2.324 87 L HA 0.424 4.764 4.340 0.000 0.000 0.274 87 L C 1.018 177.923 176.870 0.058 0.000 1.012 87 L CA -0.873 54.013 54.840 0.077 0.000 0.859 87 L CB 1.227 43.337 42.059 0.084 0.000 1.224 87 L HN 0.807 nan 8.230 nan 0.000 0.429 88 T N -1.679 112.907 114.554 0.052 0.000 2.810 88 T HA 0.248 4.598 4.350 0.000 0.000 0.277 88 T C 1.205 175.929 174.700 0.041 0.000 0.973 88 T CA -0.506 61.615 62.100 0.036 0.000 0.949 88 T CB 1.609 70.491 68.868 0.024 0.000 1.075 88 T HN 0.551 nan 8.240 nan 0.000 0.537 89 R N 0.371 120.887 120.500 0.026 0.000 2.094 89 R HA -0.204 4.136 4.340 0.000 0.000 0.239 89 R C 2.499 178.818 176.300 0.031 0.000 1.137 89 R CA 2.345 58.460 56.100 0.024 0.000 0.943 89 R CB -0.534 29.773 30.300 0.011 0.000 0.850 89 R HN 0.961 nan 8.270 nan 0.000 0.433 90 E N 0.179 120.393 120.200 0.024 0.000 2.085 90 E HA -0.228 4.122 4.350 0.000 0.000 0.194 90 E C 1.300 177.918 176.600 0.031 0.000 0.994 90 E CA 1.908 58.320 56.400 0.019 0.000 0.801 90 E CB -0.120 29.585 29.700 0.009 0.000 0.743 90 E HN 0.352 nan 8.360 nan 0.000 0.453 91 D N 0.780 121.209 120.400 0.048 0.000 2.097 91 D HA -0.158 4.482 4.640 0.000 0.000 0.195 91 D C 2.243 178.635 176.300 0.154 0.000 0.989 91 D CA 1.109 55.152 54.000 0.072 0.000 0.827 91 D CB -0.269 40.585 40.800 0.091 0.000 0.966 91 D HN 0.300 nan 8.370 nan 0.000 0.456 92 L N 0.852 122.182 121.223 0.180 0.000 2.127 92 L HA -0.177 4.163 4.340 0.000 0.000 0.211 92 L C 2.256 179.258 176.870 0.219 0.000 1.089 92 L CA 1.102 56.091 54.840 0.248 0.000 0.757 92 L CB -0.345 41.781 42.059 0.112 0.000 0.899 92 L HN 0.003 nan 8.230 nan 0.000 0.434 93 E N -0.062 120.204 120.200 0.110 0.000 2.265 93 E HA -0.206 4.144 4.350 0.000 0.000 0.196 93 E C 1.969 178.598 176.600 0.048 0.000 0.996 93 E CA 0.772 57.212 56.400 0.067 0.000 0.832 93 E CB 0.095 29.812 29.700 0.028 0.000 0.756 93 E HN 0.405 nan 8.360 nan 0.000 0.491 94 K N -0.090 120.320 120.400 0.016 0.000 2.365 94 K HA -0.019 4.301 4.320 0.000 0.000 0.199 94 K C -0.131 176.374 176.600 -0.158 0.000 1.045 94 K CA 0.284 56.510 56.287 -0.101 0.000 0.962 94 K CB 0.099 32.481 32.500 -0.196 0.000 0.759 94 K HN 0.024 nan 8.250 nan 0.000 0.469 95 F N 1.144 121.092 119.950 -0.005 0.000 2.438 95 F HA 0.086 4.613 4.527 0.000 0.000 0.360 95 F C 1.489 177.287 175.800 -0.003 0.000 1.118 95 F CA -0.121 57.877 58.000 -0.003 0.000 1.164 95 F CB 0.894 39.894 39.000 -0.000 0.000 1.131 95 F HN -0.083 nan 8.300 nan 0.000 0.527 96 K N 2.179 122.660 120.400 0.135 0.000 2.426 96 K HA 0.483 4.803 4.320 0.000 0.000 0.193 96 K C 1.188 177.841 176.600 0.088 0.000 1.028 96 K CA 0.983 57.319 56.287 0.082 0.000 1.047 96 K CB 0.016 32.537 32.500 0.035 0.000 0.821 96 K HN 0.767 nan 8.250 nan 0.000 0.513 97 A N -0.696 122.199 122.820 0.125 0.000 2.606 97 A HA 0.440 4.760 4.320 0.000 0.000 0.230 97 A C 0.276 177.906 177.584 0.076 0.000 1.279 97 A CA -0.225 51.865 52.037 0.089 0.000 1.010 97 A CB 0.231 19.277 19.000 0.076 0.000 1.271 97 A HN 0.310 nan 8.150 nan 0.000 0.584 98 L N 0.702 121.975 121.223 0.083 0.000 2.499 98 L HA 0.452 4.792 4.340 0.000 0.000 0.273 98 L C 1.500 178.360 176.870 -0.016 0.000 1.195 98 L CA 1.267 56.091 54.840 -0.027 0.000 0.882 98 L CB 0.812 42.727 42.059 -0.239 0.000 1.133 98 L HN 0.385 nan 8.230 nan 0.000 0.483 99 R N 3.646 124.135 120.500 -0.019 0.000 2.287 99 R HA 0.532 4.872 4.340 0.000 0.000 0.197 99 R C -0.110 176.194 176.300 0.008 0.000 0.900 99 R CA 0.873 56.986 56.100 0.022 0.000 1.052 99 R CB -0.012 30.306 30.300 0.030 0.000 1.117 99 R HN 0.489 nan 8.270 nan 0.000 0.568 100 V N 0.655 120.539 119.914 -0.050 0.000 2.851 100 V HA 0.689 4.809 4.120 0.000 0.000 0.307 100 V C -1.711 174.315 176.094 -0.114 0.000 1.129 100 V CA -0.959 61.300 62.300 -0.068 0.000 0.932 100 V CB 2.071 33.853 31.823 -0.069 0.000 1.024 100 V HN 0.344 nan 8.190 nan 0.000 0.426 101 I N 6.275 126.775 120.570 -0.116 0.000 2.433 101 I HA 0.552 4.722 4.170 0.000 0.000 0.292 101 I C -0.822 175.230 176.117 -0.108 0.000 1.001 101 I CA -0.949 60.271 61.300 -0.135 0.000 1.119 101 I CB 2.163 40.075 38.000 -0.145 0.000 1.289 101 I HN 0.387 nan 8.210 nan 0.000 0.438 102 V N 6.299 126.148 119.914 -0.108 0.000 2.378 102 V HA 0.411 4.531 4.120 0.000 0.000 0.288 102 V C 0.177 176.209 176.094 -0.105 0.000 1.016 102 V CA -0.870 61.372 62.300 -0.097 0.000 0.840 102 V CB 1.386 33.153 31.823 -0.093 0.000 0.994 102 V HN 0.580 nan 8.190 nan 0.000 0.431 103 R N 4.367 124.824 120.500 -0.070 0.000 2.296 103 R HA 0.379 4.719 4.340 0.000 0.000 0.323 103 R C -0.138 176.112 176.300 -0.083 0.000 1.067 103 R CA -0.233 55.829 56.100 -0.063 0.000 0.946 103 R CB 0.728 31.041 30.300 0.021 0.000 0.991 103 R HN 0.650 nan 8.270 nan 0.000 0.448 104 I N 3.668 124.139 120.570 -0.164 0.000 2.349 104 I HA 0.163 4.333 4.170 0.000 0.000 0.302 104 I C 0.981 177.062 176.117 -0.059 0.000 1.180 104 I CA 0.408 61.630 61.300 -0.131 0.000 1.405 104 I CB -0.070 37.779 38.000 -0.250 0.000 1.474 104 I HN 0.683 nan 8.210 nan 0.000 0.632 105 G N 3.223 112.004 108.800 -0.032 0.000 2.359 105 G HA2 -0.043 3.917 3.960 0.000 0.000 0.314 105 G HA3 -0.043 3.917 3.960 0.000 0.000 0.314 105 G C 0.219 175.125 174.900 0.011 0.000 1.364 105 G CA -0.072 45.007 45.100 -0.035 0.000 0.978 105 G HN 0.405 nan 8.290 nan 0.000 0.615 106 S N -1.048 114.660 115.700 0.014 0.000 2.439 106 S HA 0.400 4.870 4.470 0.000 0.000 0.224 106 S C 1.481 176.088 174.600 0.011 0.000 1.029 106 S CA 1.178 59.398 58.200 0.034 0.000 0.946 106 S CB 0.086 63.297 63.200 0.018 0.000 0.797 106 S HN 1.911 nan 8.310 nan 0.000 0.504 107 G N 1.050 109.825 108.800 -0.041 0.000 2.432 107 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 107 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 107 G C -0.221 174.645 174.900 -0.058 0.000 1.238 107 G CA -0.675 44.338 45.100 -0.145 0.000 0.838 107 G HN 0.687 nan 8.290 nan 0.000 0.547 108 Y N -0.889 119.413 120.300 0.004 0.000 2.742 108 Y HA 0.247 4.797 4.550 0.000 0.000 0.248 108 Y C 1.192 177.094 175.900 0.004 0.000 1.132 108 Y CA -0.414 57.685 58.100 -0.001 0.000 1.142 108 Y CB 0.079 38.530 38.460 -0.015 0.000 1.222 108 Y HN 0.504 nan 8.280 nan 0.000 0.575 109 D N 0.700 121.087 120.400 -0.021 0.000 2.218 109 D HA -0.219 4.421 4.640 0.000 0.000 0.204 109 D C 0.782 177.117 176.300 0.059 0.000 0.976 109 D CA 1.263 55.272 54.000 0.015 0.000 0.853 109 D CB -0.254 40.533 40.800 -0.023 0.000 0.939 109 D HN 0.569 nan 8.370 nan 0.000 0.481 110 N N 0.966 119.710 118.700 0.073 0.000 2.449 110 N HA -0.025 4.715 4.740 0.000 0.000 0.191 110 N C -0.169 175.382 175.510 0.069 0.000 1.161 110 N CA -0.028 53.065 53.050 0.071 0.000 0.863 110 N CB 0.342 38.879 38.487 0.082 0.000 0.980 110 N HN 0.072 nan 8.380 nan 0.000 0.458 111 V N 0.889 120.854 119.914 0.084 0.000 2.531 111 V HA 0.114 4.234 4.120 0.000 0.000 0.301 111 V C -0.589 175.542 176.094 0.061 0.000 1.034 111 V CA -1.030 61.308 62.300 0.064 0.000 0.865 111 V CB 1.816 33.669 31.823 0.050 0.000 0.995 111 V HN -0.015 nan 8.190 nan 0.000 0.424 112 D N 4.300 124.723 120.400 0.038 0.000 2.489 112 D HA 0.083 4.723 4.640 0.000 0.000 0.237 112 D C 1.436 177.746 176.300 0.018 0.000 1.212 112 D CA -0.076 53.941 54.000 0.027 0.000 1.058 112 D CB 0.358 41.169 40.800 0.018 0.000 1.098 112 D HN 0.629 nan 8.370 nan 0.000 0.509 113 I N 0.336 120.917 120.570 0.018 0.000 2.567 113 I HA -0.162 4.008 4.170 0.000 0.000 0.257 113 I C 1.952 178.065 176.117 -0.007 0.000 1.184 113 I CA 0.794 62.084 61.300 -0.016 0.000 1.451 113 I CB -0.060 37.895 38.000 -0.076 0.000 1.089 113 I HN 0.095 nan 8.210 nan 0.000 0.441 114 K N 2.050 122.452 120.400 0.003 0.000 2.062 114 K HA -0.031 4.289 4.320 0.000 0.000 0.205 114 K C 2.282 178.884 176.600 0.003 0.000 1.051 114 K CA 1.300 57.591 56.287 0.006 0.000 0.941 114 K CB -0.186 32.318 32.500 0.007 0.000 0.719 114 K HN 0.392 nan 8.250 nan 0.000 0.440 115 A N 1.323 124.145 122.820 0.003 0.000 1.902 115 A HA -0.103 4.217 4.320 0.000 0.000 0.217 115 A C 2.394 179.977 177.584 -0.001 0.000 1.181 115 A CA 1.887 53.925 52.037 0.001 0.000 0.623 115 A CB -1.010 17.995 19.000 0.007 0.000 0.818 115 A HN 0.505 nan 8.150 nan 0.000 0.443 116 A N -0.413 122.409 122.820 0.003 0.000 1.873 116 A HA 0.012 4.332 4.320 0.000 0.000 0.218 116 A C 2.481 180.071 177.584 0.009 0.000 1.193 116 A CA 2.265 54.303 52.037 0.003 0.000 0.629 116 A CB -1.568 17.430 19.000 -0.004 0.000 0.826 116 A HN 0.831 nan 8.150 nan 0.000 0.447 117 G N -0.791 108.023 108.800 0.023 0.000 2.418 117 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 117 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 117 G C 1.420 176.286 174.900 -0.056 0.000 1.158 117 G CA 1.027 46.148 45.100 0.036 0.000 0.771 117 G HN 0.680 nan 8.290 nan 0.000 0.545 118 E N -0.140 120.036 120.200 -0.041 0.000 2.150 118 E HA 0.019 4.369 4.350 0.000 0.000 0.193 118 E C 2.101 178.642 176.600 -0.097 0.000 0.985 118 E CA 0.333 56.692 56.400 -0.067 0.000 0.814 118 E CB -0.119 29.556 29.700 -0.042 0.000 0.752 118 E HN 0.381 nan 8.360 nan 0.000 0.466 119 L N -0.190 120.992 121.223 -0.068 0.000 2.612 119 L HA 0.153 4.493 4.340 0.000 0.000 0.230 119 L C 1.042 177.875 176.870 -0.062 0.000 1.140 119 L CA 0.176 54.980 54.840 -0.060 0.000 0.896 119 L CB 0.092 42.141 42.059 -0.016 0.000 1.065 119 L HN 0.229 nan 8.230 nan 0.000 0.447 120 G N 1.020 109.754 108.800 -0.109 0.000 2.182 120 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 120 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 120 G C 0.024 174.927 174.900 0.006 0.000 1.042 120 G CA -0.200 44.841 45.100 -0.099 0.000 0.775 120 G HN 0.314 nan 8.290 nan 0.000 0.501 121 I N 0.949 121.544 120.570 0.042 0.000 2.382 121 I HA 0.573 4.743 4.170 0.000 0.000 0.286 121 I C 0.756 176.989 176.117 0.194 0.000 1.002 121 I CA -0.749 60.613 61.300 0.104 0.000 1.135 121 I CB 1.720 39.723 38.000 0.005 0.000 1.288 121 I HN 0.287 nan 8.210 nan 0.000 0.448 122 A N 6.736 129.693 122.820 0.228 0.000 2.401 122 A HA 0.596 4.916 4.320 0.000 0.000 0.259 122 A C -0.307 177.266 177.584 -0.019 0.000 1.103 122 A CA -0.213 51.885 52.037 0.100 0.000 0.789 122 A CB 0.597 19.549 19.000 -0.080 0.000 1.035 122 A HN 0.487 nan 8.150 nan 0.000 0.491 123 V N 2.183 122.060 119.914 -0.062 0.000 2.495 123 V HA 0.409 4.529 4.120 0.000 0.000 0.298 123 V C -0.210 175.794 176.094 -0.150 0.000 1.031 123 V CA -0.464 61.771 62.300 -0.109 0.000 0.871 123 V CB 1.164 32.914 31.823 -0.121 0.000 0.988 123 V HN 1.065 nan 8.190 nan 0.000 0.432 124 C N 4.772 123.997 119.300 -0.125 0.000 2.614 124 C HA 0.742 5.203 4.460 0.000 0.000 0.320 124 C C 0.011 174.958 174.990 -0.071 0.000 1.200 124 C CA -0.880 58.070 59.018 -0.113 0.000 1.700 124 C CB 1.770 29.453 27.740 -0.094 0.000 2.275 124 C HN 1.008 nan 8.230 nan 0.000 0.492 125 N N 0.397 119.077 118.700 -0.033 0.000 2.890 125 N HA 0.551 5.291 4.740 0.000 0.000 0.317 125 N C -1.615 173.903 175.510 0.013 0.000 1.355 125 N CA -0.655 52.414 53.050 0.032 0.000 0.803 125 N CB 0.730 39.314 38.487 0.161 0.000 1.465 125 N HN 0.408 nan 8.380 nan 0.000 0.591 126 I N 1.225 121.809 120.570 0.023 0.000 2.405 126 I HA 0.274 4.444 4.170 0.000 0.000 0.280 126 I C -1.788 174.347 176.117 0.031 0.000 1.027 126 I CA -1.876 59.434 61.300 0.017 0.000 1.161 126 I CB 1.084 39.092 38.000 0.014 0.000 1.300 126 I HN 0.469 nan 8.210 nan 0.000 0.463 127 P HA 0.028 nan 4.420 nan 0.000 0.235 127 P C 0.595 177.908 177.300 0.022 0.000 1.177 127 P CA 0.628 63.748 63.100 0.033 0.000 0.785 127 P CB 0.601 32.319 31.700 0.030 0.000 0.885 128 S N -2.602 113.110 115.700 0.019 0.000 3.073 128 S HA 0.536 5.006 4.470 0.000 0.000 0.252 128 S C 1.315 175.929 174.600 0.022 0.000 0.953 128 S CA 0.042 58.250 58.200 0.013 0.000 1.105 128 S CB -0.315 62.883 63.200 -0.003 0.000 1.070 128 S HN 0.050 nan 8.310 nan 0.000 0.574 129 A N 1.131 123.976 122.820 0.042 0.000 2.072 129 A HA 0.746 5.066 4.320 0.000 0.000 0.216 129 A C 1.663 179.291 177.584 0.073 0.000 1.156 129 A CA 0.805 52.875 52.037 0.056 0.000 0.701 129 A CB -0.292 18.753 19.000 0.074 0.000 0.816 129 A HN 1.204 nan 8.150 nan 0.000 0.458 130 A N -0.935 121.940 122.820 0.091 0.000 2.594 130 A HA 0.540 4.860 4.320 0.000 0.000 0.292 130 A C 1.173 178.806 177.584 0.082 0.000 1.026 130 A CA 0.218 52.326 52.037 0.118 0.000 0.983 130 A CB -0.078 19.069 19.000 0.244 0.000 1.233 130 A HN 0.094 nan 8.150 nan 0.000 0.519 131 V N 0.355 120.292 119.914 0.038 0.000 2.237 131 V HA -0.244 3.876 4.120 0.000 0.000 0.245 131 V C 2.435 178.527 176.094 -0.003 0.000 1.046 131 V CA 2.552 64.856 62.300 0.007 0.000 1.007 131 V CB -0.498 31.311 31.823 -0.023 0.000 0.638 131 V HN 0.684 nan 8.190 nan 0.000 0.445 132 E N -0.330 119.864 120.200 -0.011 0.000 2.106 132 E HA -0.237 4.113 4.350 0.000 0.000 0.192 132 E C 2.189 178.780 176.600 -0.016 0.000 0.984 132 E CA 1.157 57.544 56.400 -0.021 0.000 0.806 132 E CB -0.152 29.533 29.700 -0.025 0.000 0.750 132 E HN 0.611 nan 8.360 nan 0.000 0.458 133 E N 0.364 120.559 120.200 -0.009 0.000 2.070 133 E HA -0.174 4.176 4.350 0.000 0.000 0.197 133 E C 2.100 178.703 176.600 0.006 0.000 1.004 133 E CA 1.874 58.264 56.400 -0.016 0.000 0.805 133 E CB -0.226 29.466 29.700 -0.013 0.000 0.744 133 E HN 0.107 nan 8.360 nan 0.000 0.451 134 T N -0.165 114.415 114.554 0.042 0.000 2.812 134 T HA -0.061 4.289 4.350 0.000 0.000 0.264 134 T C 1.842 176.571 174.700 0.047 0.000 1.042 134 T CA 1.095 63.237 62.100 0.069 0.000 1.140 134 T CB -0.261 68.668 68.868 0.102 0.000 0.870 134 T HN 0.283 nan 8.240 nan 0.000 0.445 135 A N 1.988 124.812 122.820 0.007 0.000 1.898 135 A HA -0.128 4.192 4.320 0.000 0.000 0.216 135 A C 2.077 179.656 177.584 -0.009 0.000 1.181 135 A CA 1.669 53.694 52.037 -0.018 0.000 0.620 135 A CB -0.631 18.333 19.000 -0.061 0.000 0.819 135 A HN 0.332 nan 8.150 nan 0.000 0.442 136 D N 0.004 120.394 120.400 -0.017 0.000 2.104 136 D HA -0.094 4.546 4.640 0.000 0.000 0.194 136 D C 2.263 178.529 176.300 -0.058 0.000 0.994 136 D CA 1.651 55.635 54.000 -0.028 0.000 0.830 136 D CB -0.507 40.272 40.800 -0.035 0.000 0.959 136 D HN 0.353 nan 8.370 nan 0.000 0.452 137 S N -0.157 115.506 115.700 -0.062 0.000 2.368 137 S HA -0.124 4.346 4.470 0.000 0.000 0.225 137 S C 2.088 176.622 174.600 -0.109 0.000 1.030 137 S CA 1.407 59.532 58.200 -0.124 0.000 0.999 137 S CB -0.339 62.822 63.200 -0.064 0.000 0.844 137 S HN 0.321 nan 8.310 nan 0.000 0.459 138 T N 2.816 117.390 114.554 0.034 0.000 2.674 138 T HA 0.014 4.364 4.350 0.000 0.000 0.265 138 T C 1.769 176.484 174.700 0.024 0.000 1.039 138 T CA 0.931 63.101 62.100 0.117 0.000 1.150 138 T CB -0.304 68.678 68.868 0.190 0.000 0.864 138 T HN 0.223 nan 8.240 nan 0.000 0.427 139 I N 1.157 121.711 120.570 -0.027 0.000 2.208 139 I HA -0.210 3.960 4.170 0.000 0.000 0.245 139 I C 2.926 178.972 176.117 -0.119 0.000 1.097 139 I CA 0.963 62.214 61.300 -0.082 0.000 1.363 139 I CB -1.291 36.681 38.000 -0.047 0.000 1.051 139 I HN 0.405 nan 8.210 nan 0.000 0.413 140 C N 0.781 119.999 119.300 -0.137 0.000 2.401 140 C HA -0.246 4.214 4.460 0.000 0.000 0.276 140 C C 2.795 177.651 174.990 -0.224 0.000 1.233 140 C CA 1.404 60.305 59.018 -0.195 0.000 1.753 140 C CB -1.325 26.265 27.740 -0.252 0.000 2.029 140 C HN 0.500 nan 8.230 nan 0.000 0.478 141 H N -0.167 118.826 119.070 -0.128 0.000 2.353 141 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 141 H C 2.151 177.368 175.328 -0.185 0.000 1.090 141 H CA 2.232 58.180 56.048 -0.166 0.000 1.327 141 H CB -0.106 29.567 29.762 -0.148 0.000 1.383 141 H HN 0.466 nan 8.280 nan 0.000 0.508 142 I N 0.356 120.917 120.570 -0.015 0.000 2.127 142 I HA -0.291 3.879 4.170 0.000 0.000 0.241 142 I C 2.044 178.168 176.117 0.012 0.000 1.075 142 I CA 1.208 62.501 61.300 -0.013 0.000 1.334 142 I CB -0.219 37.756 38.000 -0.042 0.000 1.040 142 I HN 0.252 nan 8.210 nan 0.000 0.405 143 L N 0.295 121.478 121.223 -0.066 0.000 2.131 143 L HA -0.222 4.118 4.340 0.000 0.000 0.210 143 L C 2.284 179.108 176.870 -0.076 0.000 1.092 143 L CA 1.138 55.940 54.840 -0.064 0.000 0.759 143 L CB -0.821 41.162 42.059 -0.127 0.000 0.903 143 L HN 0.387 nan 8.230 nan 0.000 0.435 144 N N 0.348 118.954 118.700 -0.157 0.000 2.166 144 N HA -0.156 4.584 4.740 0.000 0.000 0.186 144 N C 1.937 177.227 175.510 -0.366 0.000 1.019 144 N CA 1.293 54.190 53.050 -0.255 0.000 0.856 144 N CB -0.157 38.143 38.487 -0.312 0.000 0.993 144 N HN 0.327 nan 8.380 nan 0.000 0.426 145 L N -0.744 120.225 121.223 -0.423 0.000 2.072 145 L HA -0.118 4.222 4.340 0.000 0.000 0.205 145 L C 2.022 178.591 176.870 -0.502 0.000 1.079 145 L CA 0.980 55.411 54.840 -0.682 0.000 0.752 145 L CB -0.509 40.795 42.059 -1.258 0.000 0.906 145 L HN 0.104 nan 8.230 nan 0.000 0.436 146 Y N -0.197 119.945 120.300 -0.263 0.000 2.314 146 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 146 Y C 2.362 178.285 175.900 0.038 0.000 1.129 146 Y CA 0.933 59.033 58.100 0.001 0.000 1.201 146 Y CB 0.166 38.654 38.460 0.046 0.000 0.999 146 Y HN 0.013 nan 8.280 nan 0.000 0.541 147 R N -0.343 120.227 120.500 0.117 0.000 2.404 147 R HA 0.226 4.566 4.340 0.000 0.000 0.237 147 R C 0.247 176.590 176.300 0.071 0.000 0.907 147 R CA 0.144 56.301 56.100 0.095 0.000 1.063 147 R CB 0.382 30.724 30.300 0.070 0.000 1.134 147 R HN 0.292 nan 8.270 nan 0.000 0.529 148 R N 0.140 120.656 120.500 0.028 0.000 3.878 148 R HA -0.197 4.143 4.340 0.000 0.000 0.330 148 R C 0.555 176.879 176.300 0.039 0.000 1.186 148 R CA 0.805 56.955 56.100 0.083 0.000 0.885 148 R CB -2.363 28.098 30.300 0.268 0.000 1.377 148 R HN 0.375 nan 8.270 nan 0.000 0.523 149 N N 0.560 119.238 118.700 -0.036 0.000 2.094 149 N HA -0.150 4.590 4.740 0.000 0.000 0.191 149 N C 1.178 176.679 175.510 -0.016 0.000 1.023 149 N CA 2.238 55.280 53.050 -0.014 0.000 0.857 149 N CB -0.040 38.419 38.487 -0.046 0.000 1.013 149 N HN 0.333 nan 8.380 nan 0.000 0.426 150 T N 0.260 114.726 114.554 -0.147 0.000 2.737 150 T HA -0.106 4.244 4.350 0.000 0.000 0.265 150 T C 1.438 176.169 174.700 0.051 0.000 1.038 150 T CA 0.754 62.771 62.100 -0.138 0.000 1.144 150 T CB -0.197 68.481 68.868 -0.317 0.000 0.866 150 T HN 0.387 nan 8.240 nan 0.000 0.434 151 W N 1.264 122.606 121.300 0.071 0.000 2.425 151 W HA 0.187 4.847 4.660 -0.000 0.000 0.277 151 W C 1.938 178.498 176.519 0.068 0.000 1.231 151 W CA 0.036 57.418 57.345 0.063 0.000 1.248 151 W CB -1.167 28.314 29.460 0.036 0.000 1.117 151 W HN 0.307 nan 8.180 nan 0.000 0.568 152 L N -1.286 120.103 121.223 0.276 0.000 2.072 152 L HA -0.227 4.113 4.340 0.000 0.000 0.205 152 L C 2.444 179.414 176.870 0.167 0.000 1.079 152 L CA 1.318 56.268 54.840 0.184 0.000 0.752 152 L CB -1.202 40.943 42.059 0.144 0.000 0.906 152 L HN -0.128 nan 8.230 nan 0.000 0.436 153 Y N 0.752 121.091 120.300 0.064 0.000 2.165 153 Y HA -0.364 4.186 4.550 -0.000 0.000 0.286 153 Y C 2.820 178.753 175.900 0.055 0.000 1.155 153 Y CA 2.107 60.233 58.100 0.045 0.000 1.164 153 Y CB -0.157 38.318 38.460 0.025 0.000 0.978 153 Y HN 0.192 nan 8.280 nan 0.000 0.513 154 Q N 0.062 120.005 119.800 0.238 0.000 2.084 154 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 154 Q C 2.360 178.377 176.000 0.029 0.000 0.978 154 Q CA 1.526 57.411 55.803 0.138 0.000 0.844 154 Q CB -0.388 28.490 28.738 0.234 0.000 0.898 154 Q HN 0.600 nan 8.270 nan 0.000 0.426 155 A N 0.958 123.813 122.820 0.059 0.000 1.908 155 A HA -0.172 4.148 4.320 0.000 0.000 0.218 155 A C 2.060 179.626 177.584 -0.029 0.000 1.181 155 A CA 1.262 53.310 52.037 0.019 0.000 0.627 155 A CB -0.668 18.358 19.000 0.044 0.000 0.818 155 A HN 0.466 nan 8.150 nan 0.000 0.445 156 L N -1.426 119.758 121.223 -0.065 0.000 2.072 156 L HA -0.124 4.216 4.340 0.000 0.000 0.205 156 L C 2.884 179.660 176.870 -0.158 0.000 1.079 156 L CA 0.907 55.683 54.840 -0.108 0.000 0.752 156 L CB -0.515 41.468 42.059 -0.127 0.000 0.906 156 L HN 0.339 nan 8.230 nan 0.000 0.436 157 R N 0.525 120.875 120.500 -0.249 0.000 2.091 157 R HA -0.195 4.145 4.340 0.000 0.000 0.238 157 R C 1.891 178.129 176.300 -0.104 0.000 1.136 157 R CA 1.368 57.339 56.100 -0.216 0.000 0.959 157 R CB -0.383 29.769 30.300 -0.246 0.000 0.856 157 R HN 0.464 nan 8.270 nan 0.000 0.437 158 E N -0.947 119.210 120.200 -0.072 0.000 2.478 158 E HA -0.032 4.318 4.350 0.000 0.000 0.198 158 E C 0.720 177.295 176.600 -0.040 0.000 1.046 158 E CA 0.564 56.938 56.400 -0.043 0.000 0.870 158 E CB 0.151 29.833 29.700 -0.030 0.000 0.818 158 E HN 0.590 nan 8.360 nan 0.000 0.527 159 G N 1.003 109.773 108.800 -0.049 0.000 2.134 159 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 159 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 159 G C 0.217 175.099 174.900 -0.030 0.000 0.993 159 G CA 0.069 45.146 45.100 -0.039 0.000 0.669 159 G HN 0.194 nan 8.290 nan 0.000 0.519 160 T N 0.878 115.415 114.554 -0.028 0.000 2.853 160 T HA 0.369 4.719 4.350 0.000 0.000 0.298 160 T C 0.663 175.353 174.700 -0.015 0.000 0.978 160 T CA 0.125 62.214 62.100 -0.018 0.000 1.152 160 T CB 1.209 70.070 68.868 -0.012 0.000 0.914 160 T HN 0.402 nan 8.240 nan 0.000 0.539 161 R N 2.987 123.480 120.500 -0.011 0.000 2.198 161 R HA 0.387 4.727 4.340 0.000 0.000 0.339 161 R C -1.108 175.190 176.300 -0.003 0.000 1.020 161 R CA -0.360 55.735 56.100 -0.008 0.000 0.864 161 R CB 0.395 30.690 30.300 -0.008 0.000 1.105 161 R HN 0.413 nan 8.270 nan 0.000 0.463 162 V N 5.622 125.536 119.914 0.000 0.000 2.259 162 V HA 0.078 4.198 4.120 0.000 0.000 0.267 162 V C 0.861 176.958 176.094 0.006 0.000 1.051 162 V CA -0.239 62.064 62.300 0.005 0.000 0.830 162 V CB 0.979 32.808 31.823 0.011 0.000 1.080 162 V HN 0.815 nan 8.190 nan 0.000 0.467 163 Q N 2.173 121.975 119.800 0.004 0.000 2.159 163 Q HA 0.068 4.408 4.340 0.000 0.000 0.194 163 Q C 1.308 177.312 176.000 0.006 0.000 0.968 163 Q CA 0.972 56.778 55.803 0.004 0.000 0.837 163 Q CB 0.666 29.405 28.738 0.002 0.000 0.920 163 Q HN 0.766 nan 8.270 nan 0.000 0.485 164 S N -0.891 114.812 115.700 0.005 0.000 2.672 164 S HA 0.237 4.707 4.470 0.000 0.000 0.276 164 S C 1.322 175.928 174.600 0.008 0.000 1.207 164 S CA -0.515 57.689 58.200 0.006 0.000 1.002 164 S CB 1.391 64.593 63.200 0.004 0.000 0.998 164 S HN 0.060 nan 8.310 nan 0.000 0.542 165 V N 1.306 121.225 119.914 0.009 0.000 2.515 165 V HA -0.116 4.004 4.120 0.000 0.000 0.250 165 V C 2.482 178.583 176.094 0.012 0.000 1.058 165 V CA 2.057 64.364 62.300 0.011 0.000 1.064 165 V CB -1.390 30.439 31.823 0.011 0.000 0.675 165 V HN 0.840 nan 8.190 nan 0.000 0.461 166 E N 0.280 120.485 120.200 0.009 0.000 2.077 166 E HA -0.232 4.118 4.350 0.000 0.000 0.193 166 E C 2.306 178.912 176.600 0.009 0.000 0.989 166 E CA 1.314 57.719 56.400 0.008 0.000 0.800 166 E CB -0.340 29.363 29.700 0.005 0.000 0.746 166 E HN 0.647 nan 8.360 nan 0.000 0.452 167 Q N -0.173 119.632 119.800 0.008 0.000 2.226 167 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 167 Q C 2.155 178.163 176.000 0.014 0.000 0.975 167 Q CA 0.870 56.678 55.803 0.009 0.000 0.866 167 Q CB -0.083 28.659 28.738 0.006 0.000 0.915 167 Q HN 0.365 nan 8.270 nan 0.000 0.440 168 I N 0.324 120.904 120.570 0.017 0.000 2.202 168 I HA -0.279 3.891 4.170 0.000 0.000 0.242 168 I C 2.266 178.400 176.117 0.028 0.000 1.091 168 I CA 1.181 62.495 61.300 0.024 0.000 1.368 168 I CB -0.261 37.753 38.000 0.024 0.000 1.058 168 I HN 0.169 nan 8.210 nan 0.000 0.410 169 R N 0.426 120.941 120.500 0.024 0.000 2.120 169 R HA -0.215 4.125 4.340 0.000 0.000 0.234 169 R C 2.167 178.481 176.300 0.024 0.000 1.123 169 R CA 1.489 57.604 56.100 0.026 0.000 0.975 169 R CB -0.302 30.010 30.300 0.020 0.000 0.866 169 R HN 0.343 nan 8.270 nan 0.000 0.446 170 E N 0.844 121.055 120.200 0.018 0.000 2.028 170 E HA -0.122 4.228 4.350 0.000 0.000 0.191 170 E C 1.868 178.478 176.600 0.016 0.000 0.988 170 E CA 1.299 57.706 56.400 0.012 0.000 0.799 170 E CB -0.049 29.655 29.700 0.006 0.000 0.755 170 E HN 0.025 nan 8.360 nan 0.000 0.447 171 V N 0.733 120.661 119.914 0.022 0.000 2.427 171 V HA -0.125 3.995 4.120 0.000 0.000 0.248 171 V C 2.075 178.201 176.094 0.052 0.000 1.051 171 V CA 1.730 64.048 62.300 0.030 0.000 1.048 171 V CB -0.663 31.180 31.823 0.033 0.000 0.666 171 V HN 0.447 nan 8.190 nan 0.000 0.456 172 A N -0.629 122.225 122.820 0.058 0.000 2.415 172 A HA 0.231 4.551 4.320 0.000 0.000 0.248 172 A C 1.215 178.847 177.584 0.080 0.000 1.299 172 A CA 0.249 52.335 52.037 0.081 0.000 0.899 172 A CB -0.230 18.816 19.000 0.076 0.000 0.997 172 A HN 0.348 nan 8.150 nan 0.000 0.506 173 S N -0.399 115.335 115.700 0.056 0.000 2.546 173 S HA 0.378 4.848 4.470 0.000 0.000 0.290 173 S C 1.505 176.144 174.600 0.066 0.000 1.290 173 S CA 1.214 59.442 58.200 0.047 0.000 1.069 173 S CB 0.127 63.340 63.200 0.021 0.000 0.846 173 S HN 1.801 nan 8.310 nan 0.000 0.495 174 G N 2.789 111.632 108.800 0.071 0.000 2.213 174 G HA2 -0.146 3.814 3.960 0.000 0.000 0.236 174 G HA3 -0.146 3.814 3.960 0.000 0.000 0.236 174 G C 0.282 175.269 174.900 0.144 0.000 0.991 174 G CA 0.035 45.193 45.100 0.097 0.000 0.629 174 G HN 1.516 nan 8.290 nan 0.000 0.517 175 A N 0.344 123.247 122.820 0.138 0.000 2.524 175 A HA 0.743 5.063 4.320 0.000 0.000 0.250 175 A C 0.753 178.431 177.584 0.157 0.000 1.078 175 A CA 1.536 53.665 52.037 0.155 0.000 0.761 175 A CB 0.306 19.381 19.000 0.126 0.000 1.012 175 A HN 2.145 nan 8.150 nan 0.000 0.500 176 A N 2.695 125.649 122.820 0.222 0.000 2.384 176 A HA 0.731 5.051 4.320 0.000 0.000 0.312 176 A C 0.203 177.917 177.584 0.217 0.000 1.113 176 A CA -0.834 51.344 52.037 0.236 0.000 0.779 176 A CB 0.761 19.952 19.000 0.319 0.000 1.307 176 A HN 1.007 nan 8.150 nan 0.000 0.436 177 R N 1.766 122.346 120.500 0.133 0.000 2.316 177 R HA 0.391 4.731 4.340 0.000 0.000 0.314 177 R C -0.085 176.210 176.300 -0.009 0.000 1.069 177 R CA -0.203 55.928 56.100 0.052 0.000 0.959 177 R CB 0.088 30.406 30.300 0.030 0.000 0.987 177 R HN 0.735 nan 8.270 nan 0.000 0.446 178 I N 2.996 123.471 120.570 -0.158 0.000 2.333 178 I HA -0.093 4.077 4.170 0.000 0.000 0.246 178 I C 1.198 177.058 176.117 -0.429 0.000 1.106 178 I CA 0.354 61.361 61.300 -0.488 0.000 1.411 178 I CB -0.118 37.442 38.000 -0.733 0.000 1.082 178 I HN 0.603 nan 8.210 nan 0.000 0.420 179 R N 1.410 121.763 120.500 -0.246 0.000 2.480 179 R HA 0.092 4.432 4.340 0.000 0.000 0.303 179 R C 0.861 177.099 176.300 -0.103 0.000 0.985 179 R CA 1.256 57.257 56.100 -0.165 0.000 1.051 179 R CB 0.112 30.358 30.300 -0.090 0.000 0.935 179 R HN 0.465 nan 8.270 nan 0.000 0.410 180 G N 2.600 111.354 108.800 -0.076 0.000 2.254 180 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 180 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 180 G C -0.228 174.683 174.900 0.017 0.000 1.003 180 G CA -0.043 45.046 45.100 -0.017 0.000 0.622 180 G HN 0.621 nan 8.290 nan 0.000 0.507 181 E N 1.483 121.681 120.200 -0.004 0.000 2.398 181 E HA 0.392 4.742 4.350 0.000 0.000 0.263 181 E C -0.086 176.656 176.600 0.236 0.000 1.046 181 E CA 0.628 57.098 56.400 0.117 0.000 0.908 181 E CB 0.689 30.462 29.700 0.121 0.000 0.963 181 E HN 0.279 nan 8.360 nan 0.000 0.431 182 T N 2.559 117.254 114.554 0.235 0.000 2.771 182 T HA 0.318 4.668 4.350 0.000 0.000 0.281 182 T C -0.205 174.621 174.700 0.210 0.000 0.982 182 T CA -0.679 61.545 62.100 0.207 0.000 0.978 182 T CB 0.700 69.636 68.868 0.114 0.000 0.930 182 T HN 0.132 nan 8.240 nan 0.000 0.447 183 L N 3.714 125.021 121.223 0.139 0.000 2.272 183 L HA 0.704 5.044 4.340 0.000 0.000 0.289 183 L C 0.308 177.187 176.870 0.016 0.000 1.032 183 L CA -0.194 54.623 54.840 -0.039 0.000 0.810 183 L CB 0.561 42.395 42.059 -0.374 0.000 1.205 183 L HN 0.766 nan 8.230 nan 0.000 0.422 184 G N 6.488 115.313 108.800 0.042 0.000 2.370 184 G HA2 0.541 4.501 3.960 0.000 0.000 0.317 184 G HA3 0.541 4.501 3.960 0.000 0.000 0.317 184 G C -1.013 173.951 174.900 0.106 0.000 1.162 184 G CA -0.558 44.583 45.100 0.069 0.000 0.922 184 G HN 0.580 nan 8.290 nan 0.000 0.454 185 L N 3.159 124.478 121.223 0.159 0.000 2.272 185 L HA 0.440 4.780 4.340 0.000 0.000 0.289 185 L C -0.131 176.905 176.870 0.276 0.000 1.032 185 L CA -0.650 54.341 54.840 0.251 0.000 0.810 185 L CB 1.720 43.969 42.059 0.317 0.000 1.205 185 L HN 0.360 nan 8.230 nan 0.000 0.422 186 I N 3.505 124.221 120.570 0.243 0.000 2.291 186 I HA 0.493 4.663 4.170 0.000 0.000 0.290 186 I C 0.613 176.860 176.117 0.217 0.000 1.050 186 I CA -0.189 61.255 61.300 0.240 0.000 1.245 186 I CB 0.946 39.063 38.000 0.194 0.000 1.405 186 I HN 0.808 nan 8.210 nan 0.000 0.478 187 G N 5.206 114.137 108.800 0.219 0.000 3.421 187 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 187 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 187 G C -0.950 174.092 174.900 0.237 0.000 1.056 187 G CA -0.862 44.352 45.100 0.190 0.000 0.891 187 G HN 0.454 nan 8.290 nan 0.000 0.514 188 F N 3.933 123.813 119.950 -0.116 0.000 2.597 188 F HA 0.569 5.096 4.527 0.000 0.000 0.336 188 F C 1.040 176.686 175.800 -0.257 0.000 1.432 188 F CA -0.010 57.785 58.000 -0.342 0.000 1.120 188 F CB 0.289 38.699 39.000 -0.982 0.000 1.253 188 F HN 0.750 nan 8.300 nan 0.000 0.546 189 G N 1.022 109.692 108.800 -0.217 0.000 3.022 189 G HA2 0.173 4.133 3.960 0.000 0.000 0.157 189 G HA3 0.173 4.133 3.960 0.000 0.000 0.157 189 G C 1.165 175.886 174.900 -0.299 0.000 1.468 189 G CA -0.345 44.632 45.100 -0.206 0.000 1.058 189 G HN 0.262 nan 8.290 nan 0.000 0.581 190 R N -0.585 119.803 120.500 -0.186 0.000 2.062 190 R HA -0.028 4.312 4.340 0.000 0.000 0.229 190 R C 2.971 179.146 176.300 -0.208 0.000 1.128 190 R CA 1.985 57.977 56.100 -0.179 0.000 0.960 190 R CB -0.634 29.607 30.300 -0.098 0.000 0.855 190 R HN 0.588 nan 8.270 nan 0.000 0.432 191 T N -2.183 112.268 114.554 -0.172 0.000 2.896 191 T HA -0.001 4.349 4.350 0.000 0.000 0.263 191 T C 2.131 176.569 174.700 -0.437 0.000 1.050 191 T CA 0.989 62.965 62.100 -0.207 0.000 1.140 191 T CB -0.505 68.328 68.868 -0.057 0.000 0.877 191 T HN 0.301 nan 8.240 nan 0.000 0.457 192 G N 1.254 109.787 108.800 -0.445 0.000 2.433 192 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 192 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 192 G C 1.643 176.228 174.900 -0.525 0.000 1.186 192 G CA 0.788 45.606 45.100 -0.471 0.000 0.779 192 G HN 0.561 nan 8.290 nan 0.000 0.543 193 Q N 0.150 119.454 119.800 -0.826 0.000 2.096 193 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 193 Q C 2.989 178.772 176.000 -0.361 0.000 0.982 193 Q CA 1.379 56.684 55.803 -0.830 0.000 0.850 193 Q CB -0.286 27.993 28.738 -0.766 0.000 0.901 193 Q HN 0.484 nan 8.270 nan 0.000 0.422 194 A N 0.057 122.700 122.820 -0.295 0.000 1.933 194 A HA -0.147 4.173 4.320 0.000 0.000 0.218 194 A C 2.282 179.785 177.584 -0.136 0.000 1.175 194 A CA 1.374 53.304 52.037 -0.177 0.000 0.628 194 A CB -0.596 18.314 19.000 -0.150 0.000 0.814 194 A HN 0.227 nan 8.150 nan 0.000 0.444 195 V N -0.197 119.601 119.914 -0.193 0.000 2.307 195 V HA -0.217 3.903 4.120 0.000 0.000 0.245 195 V C 3.061 179.136 176.094 -0.032 0.000 1.045 195 V CA 1.783 64.006 62.300 -0.128 0.000 1.024 195 V CB -1.321 30.368 31.823 -0.223 0.000 0.651 195 V HN 0.611 nan 8.190 nan 0.000 0.449 196 A N 0.119 122.944 122.820 0.009 0.000 1.892 196 A HA -0.212 4.108 4.320 0.000 0.000 0.218 196 A C 2.379 180.018 177.584 0.092 0.000 1.188 196 A CA 2.374 54.480 52.037 0.116 0.000 0.631 196 A CB -0.858 18.314 19.000 0.285 0.000 0.822 196 A HN 0.358 nan 8.150 nan 0.000 0.447 197 V N -0.465 119.473 119.914 0.039 0.000 2.490 197 V HA -0.266 3.854 4.120 0.000 0.000 0.250 197 V C 2.615 178.748 176.094 0.066 0.000 1.061 197 V CA 2.371 64.695 62.300 0.039 0.000 1.064 197 V CB -0.827 30.993 31.823 -0.005 0.000 0.670 197 V HN 0.540 nan 8.190 nan 0.000 0.461 198 R N -0.033 120.515 120.500 0.081 0.000 2.127 198 R HA 0.164 4.504 4.340 0.000 0.000 0.217 198 R C 2.375 178.854 176.300 0.298 0.000 1.074 198 R CA 1.100 57.292 56.100 0.153 0.000 0.991 198 R CB -0.505 29.879 30.300 0.140 0.000 0.895 198 R HN 0.481 nan 8.270 nan 0.000 0.450 199 A N 1.307 124.277 122.820 0.251 0.000 1.969 199 A HA -0.149 4.171 4.320 0.000 0.000 0.218 199 A C 1.762 179.615 177.584 0.448 0.000 1.169 199 A CA 1.215 53.484 52.037 0.387 0.000 0.635 199 A CB -0.197 18.876 19.000 0.121 0.000 0.810 199 A HN 0.152 nan 8.150 nan 0.000 0.445 200 K N -0.170 120.385 120.400 0.257 0.000 2.044 200 K HA -0.155 4.165 4.320 0.000 0.000 0.210 200 K C 2.140 178.822 176.600 0.136 0.000 1.049 200 K CA 1.410 57.808 56.287 0.184 0.000 0.927 200 K CB -0.327 32.243 32.500 0.117 0.000 0.713 200 K HN 0.451 nan 8.250 nan 0.000 0.443 201 A N 0.099 122.960 122.820 0.068 0.000 2.067 201 A HA -0.077 4.243 4.320 0.000 0.000 0.219 201 A C 1.609 179.090 177.584 -0.172 0.000 1.158 201 A CA 0.975 52.958 52.037 -0.091 0.000 0.661 201 A CB -0.540 18.338 19.000 -0.203 0.000 0.801 201 A HN 0.237 nan 8.150 nan 0.000 0.452 202 F N -0.622 119.338 119.950 0.016 0.000 2.748 202 F HA 0.282 4.809 4.527 -0.000 0.000 0.299 202 F C 1.883 177.571 175.800 -0.187 0.000 1.154 202 F CA 0.850 58.801 58.000 -0.081 0.000 1.446 202 F CB -0.011 38.938 39.000 -0.085 0.000 1.112 202 F HN 0.359 nan 8.300 nan 0.000 0.584 203 G N -0.183 108.650 108.800 0.055 0.000 2.132 203 G HA2 -0.289 3.671 3.960 0.000 0.000 0.234 203 G HA3 -0.289 3.671 3.960 0.000 0.000 0.234 203 G C 0.153 175.037 174.900 -0.026 0.000 0.989 203 G CA -0.683 44.409 45.100 -0.014 0.000 0.676 203 G HN 0.228 nan 8.290 nan 0.000 0.522 204 F N 1.419 121.408 119.950 0.065 0.000 2.471 204 F HA 0.497 5.024 4.527 0.000 0.000 0.353 204 F C 1.278 177.104 175.800 0.042 0.000 1.113 204 F CA 0.549 58.567 58.000 0.030 0.000 1.262 204 F CB 1.444 40.459 39.000 0.025 0.000 1.146 204 F HN 0.115 nan 8.300 nan 0.000 0.578 205 S N 3.447 119.297 115.700 0.250 0.000 2.430 205 S HA 0.485 4.955 4.470 0.000 0.000 0.289 205 S C -0.779 173.913 174.600 0.153 0.000 1.143 205 S CA -0.743 57.553 58.200 0.159 0.000 1.067 205 S CB 0.240 63.504 63.200 0.107 0.000 0.964 205 S HN 0.373 nan 8.310 nan 0.000 0.485 206 V N 6.014 126.001 119.914 0.121 0.000 2.481 206 V HA 0.599 4.719 4.120 0.000 0.000 0.286 206 V C 0.055 176.175 176.094 0.044 0.000 1.042 206 V CA -0.498 61.854 62.300 0.087 0.000 0.928 206 V CB 1.421 33.307 31.823 0.105 0.000 0.986 206 V HN 0.842 nan 8.190 nan 0.000 0.462 207 I N 4.898 125.481 120.570 0.022 0.000 2.769 207 I HA 0.735 4.905 4.170 0.000 0.000 0.298 207 I C -0.686 175.419 176.117 -0.020 0.000 1.128 207 I CA -0.810 60.463 61.300 -0.045 0.000 1.031 207 I CB 1.682 39.664 38.000 -0.029 0.000 1.235 207 I HN 0.756 nan 8.210 nan 0.000 0.423 208 F N 4.524 124.322 119.950 -0.252 0.000 2.626 208 F HA 0.833 5.360 4.527 0.000 0.000 0.311 208 F C -1.714 174.014 175.800 -0.119 0.000 1.088 208 F CA -1.307 56.551 58.000 -0.237 0.000 0.949 208 F CB 1.460 40.118 39.000 -0.571 0.000 1.322 208 F HN 0.575 nan 8.300 nan 0.000 0.461 209 Y N 2.371 122.701 120.300 0.049 0.000 2.338 209 Y HA 0.608 5.158 4.550 0.000 0.000 0.333 209 Y C -1.854 174.168 175.900 0.203 0.000 0.968 209 Y CA -1.120 56.959 58.100 -0.034 0.000 1.123 209 Y CB 1.426 39.850 38.460 -0.059 0.000 1.165 209 Y HN 0.822 nan 8.280 nan 0.000 0.452 210 D N 8.773 129.025 120.400 -0.246 0.000 2.319 210 D HA 0.242 4.882 4.640 0.000 0.000 0.237 210 D C -2.532 173.562 176.300 -0.343 0.000 1.353 210 D CA -1.480 52.382 54.000 -0.230 0.000 0.992 210 D CB 2.164 43.069 40.800 0.175 0.000 1.368 210 D HN 0.398 nan 8.370 nan 0.000 0.564 211 P HA 0.028 nan 4.420 nan 0.000 0.245 211 P C 0.505 177.520 177.300 -0.476 0.000 1.212 211 P CA 0.309 63.082 63.100 -0.545 0.000 0.774 211 P CB -0.012 31.284 31.700 -0.674 0.000 0.999 212 Y N -1.092 119.194 120.300 -0.023 0.000 2.481 212 Y HA 0.243 4.793 4.550 0.000 0.000 0.258 212 Y C 1.609 177.538 175.900 0.048 0.000 1.103 212 Y CA -0.586 57.527 58.100 0.021 0.000 1.287 212 Y CB 0.064 38.535 38.460 0.019 0.000 1.108 212 Y HN -0.192 nan 8.280 nan 0.000 0.529 213 L N 1.558 122.882 121.223 0.169 0.000 2.439 213 L HA 0.049 4.389 4.340 0.000 0.000 0.269 213 L C 0.390 177.351 176.870 0.151 0.000 1.179 213 L CA 0.064 55.001 54.840 0.162 0.000 0.828 213 L CB 0.783 42.957 42.059 0.191 0.000 1.106 213 L HN 0.213 nan 8.230 nan 0.000 0.467 214 Q N 1.366 121.244 119.800 0.131 0.000 2.417 214 Q HA 0.035 4.375 4.340 0.000 0.000 0.241 214 Q C -0.821 175.265 176.000 0.143 0.000 1.008 214 Q CA -0.522 55.352 55.803 0.119 0.000 0.901 214 Q CB 0.776 29.568 28.738 0.091 0.000 1.259 214 Q HN 0.404 nan 8.270 nan 0.000 0.489 215 D N 0.814 121.295 120.400 0.134 0.000 2.458 215 D HA 0.206 4.846 4.640 0.000 0.000 0.243 215 D C 0.602 176.981 176.300 0.132 0.000 1.146 215 D CA 1.376 55.465 54.000 0.150 0.000 0.877 215 D CB 1.174 42.047 40.800 0.121 0.000 1.176 215 D HN 0.811 nan 8.370 nan 0.000 0.461 216 G N 0.542 109.433 108.800 0.152 0.000 2.705 216 G HA2 -0.284 3.676 3.960 0.000 0.000 0.193 216 G HA3 -0.284 3.676 3.960 0.000 0.000 0.193 216 G C 1.399 176.388 174.900 0.148 0.000 1.015 216 G CA 0.163 45.340 45.100 0.129 0.000 0.743 216 G HN 0.427 nan 8.290 nan 0.000 0.476 217 I N 3.332 124.012 120.570 0.184 0.000 2.264 217 I HA -0.108 4.062 4.170 0.000 0.000 0.248 217 I C 2.962 179.238 176.117 0.266 0.000 1.111 217 I CA 2.373 63.793 61.300 0.200 0.000 1.382 217 I CB -1.221 36.903 38.000 0.207 0.000 1.060 217 I HN 0.691 nan 8.210 nan 0.000 0.418 218 E N 1.564 121.957 120.200 0.321 0.000 2.130 218 E HA -0.301 4.049 4.350 0.000 0.000 0.196 218 E C 2.146 178.851 176.600 0.174 0.000 0.998 218 E CA 1.510 58.083 56.400 0.289 0.000 0.806 218 E CB -0.583 29.226 29.700 0.182 0.000 0.738 218 E HN 0.510 nan 8.360 nan 0.000 0.459 219 R N 0.924 121.509 120.500 0.141 0.000 2.075 219 R HA 0.136 4.476 4.340 0.000 0.000 0.226 219 R C 2.684 179.040 176.300 0.094 0.000 1.114 219 R CA 1.172 57.333 56.100 0.101 0.000 0.972 219 R CB -1.021 29.329 30.300 0.085 0.000 0.869 219 R HN 0.209 nan 8.270 nan 0.000 0.437 220 S N 1.813 117.573 115.700 0.100 0.000 2.353 220 S HA -0.046 4.424 4.470 0.000 0.000 0.222 220 S C 1.911 176.563 174.600 0.087 0.000 1.035 220 S CA 1.103 59.352 58.200 0.081 0.000 1.025 220 S CB -0.216 63.029 63.200 0.074 0.000 0.902 220 S HN 0.219 nan 8.310 nan 0.000 0.440 221 L N 0.904 122.202 121.223 0.124 0.000 2.591 221 L HA 0.210 4.550 4.340 0.000 0.000 0.228 221 L C 1.433 178.380 176.870 0.128 0.000 1.133 221 L CA 0.303 55.221 54.840 0.131 0.000 0.880 221 L CB -1.048 41.130 42.059 0.198 0.000 1.033 221 L HN 0.537 nan 8.230 nan 0.000 0.450 222 G N 1.780 110.647 108.800 0.112 0.000 2.295 222 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 222 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 222 G C 0.060 175.018 174.900 0.097 0.000 1.055 222 G CA 0.497 45.651 45.100 0.090 0.000 0.922 222 G HN 0.339 nan 8.290 nan 0.000 0.503 223 V N -3.812 116.170 119.914 0.114 0.000 3.074 223 V HA 0.854 4.974 4.120 0.000 0.000 0.314 223 V C 0.075 176.189 176.094 0.033 0.000 1.117 223 V CA -1.069 61.284 62.300 0.088 0.000 1.014 223 V CB 2.047 33.938 31.823 0.114 0.000 1.057 223 V HN 0.489 nan 8.190 nan 0.000 0.438 224 Q N 1.701 121.483 119.800 -0.029 0.000 2.259 224 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 224 Q C -0.497 175.293 176.000 -0.351 0.000 0.914 224 Q CA -0.648 55.084 55.803 -0.117 0.000 0.904 224 Q CB 1.314 30.007 28.738 -0.076 0.000 1.213 224 Q HN 0.831 nan 8.270 nan 0.000 0.428 225 R N 2.650 122.855 120.500 -0.491 0.000 2.494 225 R HA 0.497 4.837 4.340 0.000 0.000 0.305 225 R C -0.966 174.876 176.300 -0.763 0.000 0.959 225 R CA -0.547 54.955 56.100 -0.996 0.000 0.864 225 R CB 1.336 30.995 30.300 -1.067 0.000 1.159 225 R HN 0.526 nan 8.270 nan 0.000 0.446 226 V N 1.772 121.250 119.914 -0.728 0.000 2.994 226 V HA 0.500 4.620 4.120 0.000 0.000 0.318 226 V C -0.701 175.084 176.094 -0.515 0.000 1.085 226 V CA -0.491 61.537 62.300 -0.453 0.000 0.998 226 V CB 1.636 33.330 31.823 -0.216 0.000 1.063 226 V HN 0.894 nan 8.190 nan 0.000 0.447 227 Y N 0.732 121.005 120.300 -0.045 0.000 2.500 227 Y HA 0.418 4.968 4.550 -0.000 0.000 0.246 227 Y C 1.144 177.057 175.900 0.021 0.000 1.146 227 Y CA 0.349 58.479 58.100 0.050 0.000 1.230 227 Y CB 0.662 39.121 38.460 -0.003 0.000 1.214 227 Y HN 0.948 nan 8.280 nan 0.000 0.526 228 T N -3.567 110.892 114.554 -0.158 0.000 2.903 228 T HA 0.276 4.626 4.350 0.000 0.000 0.299 228 T C 0.381 174.514 174.700 -0.944 0.000 1.093 228 T CA -0.758 61.064 62.100 -0.464 0.000 1.002 228 T CB 1.656 70.406 68.868 -0.196 0.000 1.127 228 T HN -0.031 nan 8.240 nan 0.000 0.488 229 L N 1.391 121.930 121.223 -1.140 0.000 2.042 229 L HA -0.026 4.314 4.340 0.000 0.000 0.210 229 L C 2.773 179.468 176.870 -0.292 0.000 1.076 229 L CA 2.055 56.460 54.840 -0.725 0.000 0.749 229 L CB -0.992 40.882 42.059 -0.307 0.000 0.893 229 L HN 0.974 nan 8.230 nan 0.000 0.432 230 Q N -0.842 118.845 119.800 -0.188 0.000 2.096 230 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 230 Q C 1.728 177.700 176.000 -0.047 0.000 0.982 230 Q CA 2.160 57.928 55.803 -0.058 0.000 0.850 230 Q CB -0.075 28.646 28.738 -0.027 0.000 0.901 230 Q HN 0.558 nan 8.270 nan 0.000 0.422 231 D N 0.606 120.936 120.400 -0.116 0.000 2.123 231 D HA -0.176 4.464 4.640 0.000 0.000 0.196 231 D C 1.881 178.177 176.300 -0.007 0.000 0.992 231 D CA 0.866 54.824 54.000 -0.070 0.000 0.833 231 D CB -0.245 40.491 40.800 -0.105 0.000 0.954 231 D HN 0.272 nan 8.370 nan 0.000 0.455 232 L N -0.007 121.167 121.223 -0.083 0.000 2.093 232 L HA -0.089 4.251 4.340 0.000 0.000 0.208 232 L C 2.090 178.975 176.870 0.026 0.000 1.085 232 L CA 1.007 55.829 54.840 -0.031 0.000 0.755 232 L CB -0.029 42.008 42.059 -0.037 0.000 0.904 232 L HN 0.013 nan 8.230 nan 0.000 0.435 233 L N -1.702 119.538 121.223 0.028 0.000 2.109 233 L HA -0.206 4.134 4.340 0.000 0.000 0.207 233 L C 2.459 179.373 176.870 0.074 0.000 1.086 233 L CA 1.141 56.010 54.840 0.048 0.000 0.760 233 L CB -0.723 41.361 42.059 0.043 0.000 0.910 233 L HN 0.307 nan 8.230 nan 0.000 0.437 234 Y N 1.074 121.353 120.300 -0.035 0.000 2.224 234 Y HA -0.267 4.282 4.550 -0.000 0.000 0.289 234 Y C 2.340 178.228 175.900 -0.020 0.000 1.146 234 Y CA 1.667 59.748 58.100 -0.031 0.000 1.182 234 Y CB 0.033 38.472 38.460 -0.036 0.000 0.983 234 Y HN 0.216 nan 8.280 nan 0.000 0.524 235 Q N -0.746 119.120 119.800 0.110 0.000 2.319 235 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 235 Q C 0.037 176.046 176.000 0.014 0.000 0.896 235 Q CA -0.057 55.772 55.803 0.044 0.000 0.942 235 Q CB 0.705 29.509 28.738 0.110 0.000 1.083 235 Q HN 0.114 nan 8.270 nan 0.000 0.510 236 S N 0.899 116.609 115.700 0.017 0.000 2.462 236 S HA 0.127 4.597 4.470 0.000 0.000 0.294 236 S C 0.115 174.741 174.600 0.043 0.000 1.144 236 S CA -0.590 57.636 58.200 0.044 0.000 1.088 236 S CB 1.120 64.353 63.200 0.054 0.000 1.009 236 S HN 0.160 nan 8.310 nan 0.000 0.484 237 D N 0.939 121.398 120.400 0.098 0.000 2.240 237 D HA 0.044 4.684 4.640 0.000 0.000 0.206 237 D C 0.429 176.836 176.300 0.179 0.000 0.963 237 D CA 0.684 54.755 54.000 0.117 0.000 0.863 237 D CB 0.380 41.302 40.800 0.203 0.000 0.973 237 D HN 0.412 nan 8.370 nan 0.000 0.501 238 C N 1.387 120.832 119.300 0.242 0.000 2.431 238 C HA 0.533 4.993 4.460 0.000 0.000 0.321 238 C C -0.679 174.393 174.990 0.137 0.000 1.202 238 C CA -0.537 58.646 59.018 0.274 0.000 1.398 238 C CB 0.506 28.516 27.740 0.451 0.000 2.047 238 C HN -0.132 nan 8.230 nan 0.000 0.465 239 V N 5.352 125.333 119.914 0.110 0.000 2.398 239 V HA 0.685 4.805 4.120 0.000 0.000 0.286 239 V C 0.157 176.274 176.094 0.038 0.000 1.026 239 V CA 0.025 62.365 62.300 0.067 0.000 0.868 239 V CB 1.792 33.648 31.823 0.055 0.000 0.982 239 V HN 0.922 nan 8.190 nan 0.000 0.443 240 S N 5.563 121.282 115.700 0.032 0.000 2.561 240 S HA 0.681 5.151 4.470 0.000 0.000 0.303 240 S C -0.819 173.715 174.600 -0.110 0.000 1.110 240 S CA -0.614 57.561 58.200 -0.041 0.000 1.034 240 S CB 0.834 64.048 63.200 0.024 0.000 1.010 240 S HN 0.551 nan 8.310 nan 0.000 0.482 241 L N 5.684 126.752 121.223 -0.258 0.000 2.367 241 L HA 0.460 4.800 4.340 0.000 0.000 0.275 241 L C 0.493 177.004 176.870 -0.599 0.000 1.129 241 L CA -0.153 54.537 54.840 -0.251 0.000 0.839 241 L CB 0.439 42.394 42.059 -0.173 0.000 1.133 241 L HN 0.740 nan 8.230 nan 0.000 0.453 242 H N 1.728 120.812 119.070 0.024 0.000 2.907 242 H HA 0.162 4.718 4.556 -0.000 0.000 0.233 242 H C -0.558 174.776 175.328 0.010 0.000 1.285 242 H CA -0.483 55.569 56.048 0.007 0.000 0.981 242 H CB 0.744 30.512 29.762 0.010 0.000 2.255 242 H HN 0.696 nan 8.280 nan 0.000 0.601 243 C N 1.062 120.406 119.300 0.073 0.000 2.391 243 C HA 0.549 5.009 4.460 0.000 0.000 0.339 243 C C 0.832 175.832 174.990 0.017 0.000 1.205 243 C CA -1.158 57.900 59.018 0.066 0.000 1.937 243 C CB 1.396 29.192 27.740 0.094 0.000 2.341 243 C HN 0.567 nan 8.230 nan 0.000 0.516 244 N N 1.657 120.352 118.700 -0.008 0.000 2.525 244 N HA 0.239 4.979 4.740 0.000 0.000 0.271 244 N C -0.831 174.654 175.510 -0.041 0.000 1.194 244 N CA -0.350 52.655 53.050 -0.076 0.000 0.964 244 N CB 0.892 39.275 38.487 -0.173 0.000 1.126 244 N HN 0.823 nan 8.380 nan 0.000 0.452 245 L N 1.917 123.107 121.223 -0.055 0.000 2.360 245 L HA 0.240 4.580 4.340 0.000 0.000 0.276 245 L C -0.352 176.509 176.870 -0.015 0.000 1.121 245 L CA 0.143 54.984 54.840 0.001 0.000 0.845 245 L CB -0.464 41.609 42.059 0.023 0.000 1.143 245 L HN 0.964 nan 8.230 nan 0.000 0.452 246 N N 0.945 119.659 118.700 0.023 0.000 3.157 246 N HA 0.238 4.978 4.740 0.000 0.000 0.291 246 N C 0.234 175.718 175.510 -0.043 0.000 1.515 246 N CA -0.538 52.508 53.050 -0.006 0.000 0.807 246 N CB 0.212 38.698 38.487 -0.001 0.000 1.672 246 N HN 0.504 nan 8.380 nan 0.000 0.592 247 E N -1.159 118.937 120.200 -0.173 0.000 2.171 247 E HA -0.253 4.097 4.350 0.000 0.000 0.197 247 E C 0.169 176.556 176.600 -0.355 0.000 0.997 247 E CA 1.597 57.782 56.400 -0.360 0.000 0.810 247 E CB -0.138 29.173 29.700 -0.648 0.000 0.738 247 E HN 0.643 nan 8.360 nan 0.000 0.467 248 H N -1.543 117.584 119.070 0.094 0.000 2.652 248 H HA 0.088 4.644 4.556 0.000 0.000 0.274 248 H C 0.367 175.779 175.328 0.139 0.000 1.021 248 H CA 0.461 56.580 56.048 0.118 0.000 1.187 248 H CB 0.416 30.265 29.762 0.146 0.000 1.505 248 H HN 0.139 nan 8.280 nan 0.000 0.530 249 N N -0.298 118.532 118.700 0.217 0.000 2.291 249 N HA -0.069 4.671 4.740 0.000 0.000 0.244 249 N C -0.459 175.161 175.510 0.185 0.000 1.216 249 N CA -0.297 52.871 53.050 0.195 0.000 0.879 249 N CB -0.491 38.108 38.487 0.187 0.000 1.167 249 N HN 0.356 nan 8.380 nan 0.000 0.515 250 H N 1.279 120.403 119.070 0.090 0.000 2.886 250 H HA 0.005 4.561 4.556 0.000 0.000 0.329 250 H C -0.107 175.334 175.328 0.189 0.000 1.044 250 H CA 0.616 56.727 56.048 0.106 0.000 1.456 250 H CB 0.383 30.160 29.762 0.024 0.000 1.464 250 H HN 0.277 nan 8.280 nan 0.000 0.573 251 H N 2.627 121.431 119.070 -0.443 0.000 2.713 251 H HA -0.208 4.348 4.556 0.000 0.000 0.311 251 H C 1.421 176.708 175.328 -0.069 0.000 1.175 251 H CA 0.814 56.714 56.048 -0.248 0.000 1.143 251 H CB -1.525 28.108 29.762 -0.216 0.000 1.434 251 H HN 0.662 nan 8.280 nan 0.000 0.418 252 L N -0.707 120.557 121.223 0.068 0.000 1.990 252 L HA -0.116 4.224 4.340 0.000 0.000 0.213 252 L C 0.977 177.887 176.870 0.066 0.000 1.072 252 L CA 1.707 56.598 54.840 0.084 0.000 0.755 252 L CB 0.023 42.139 42.059 0.095 0.000 0.889 252 L HN 0.259 nan 8.230 nan 0.000 0.432 253 I N 1.958 122.541 120.570 0.022 0.000 2.308 253 I HA 0.158 4.328 4.170 0.000 0.000 0.293 253 I C -0.491 175.617 176.117 -0.016 0.000 1.078 253 I CA 0.040 61.346 61.300 0.010 0.000 1.292 253 I CB -0.493 37.494 38.000 -0.022 0.000 1.423 253 I HN 0.518 nan 8.210 nan 0.000 0.493 254 N N 4.106 122.832 118.700 0.043 0.000 3.229 254 N HA 0.296 5.036 4.740 0.000 0.000 0.315 254 N C 0.347 175.909 175.510 0.087 0.000 1.520 254 N CA -0.686 52.398 53.050 0.057 0.000 0.769 254 N CB 0.381 38.939 38.487 0.118 0.000 1.766 254 N HN 0.091 nan 8.380 nan 0.000 0.618 255 D N -0.418 120.043 120.400 0.103 0.000 2.133 255 D HA -0.140 4.500 4.640 0.000 0.000 0.195 255 D C 1.226 177.602 176.300 0.125 0.000 0.997 255 D CA 1.345 55.403 54.000 0.096 0.000 0.840 255 D CB -0.266 40.596 40.800 0.103 0.000 0.947 255 D HN 0.490 nan 8.370 nan 0.000 0.452 256 F N 0.873 120.835 119.950 0.022 0.000 2.128 256 F HA -0.181 4.346 4.527 0.000 0.000 0.295 256 F C 2.535 178.344 175.800 0.014 0.000 1.100 256 F CA 2.040 60.051 58.000 0.019 0.000 1.260 256 F CB -0.281 38.733 39.000 0.024 0.000 1.009 256 F HN -0.014 nan 8.300 nan 0.000 0.476 257 T N -1.358 113.414 114.554 0.363 0.000 2.985 257 T HA -0.087 4.263 4.350 0.000 0.000 0.266 257 T C 2.013 176.764 174.700 0.085 0.000 1.076 257 T CA 1.254 63.504 62.100 0.251 0.000 1.135 257 T CB -0.896 68.096 68.868 0.208 0.000 0.890 257 T HN 0.386 nan 8.240 nan 0.000 0.480 258 I N 1.163 121.765 120.570 0.054 0.000 2.264 258 I HA -0.135 4.035 4.170 0.000 0.000 0.248 258 I C 2.616 178.720 176.117 -0.022 0.000 1.111 258 I CA 1.337 62.645 61.300 0.012 0.000 1.382 258 I CB -0.165 37.839 38.000 0.007 0.000 1.060 258 I HN 0.228 nan 8.210 nan 0.000 0.418 259 K N 0.122 120.488 120.400 -0.056 0.000 2.360 259 K HA -0.188 4.132 4.320 0.000 0.000 0.201 259 K C 1.791 178.333 176.600 -0.096 0.000 1.046 259 K CA 0.934 57.162 56.287 -0.100 0.000 0.945 259 K CB -0.093 32.304 32.500 -0.171 0.000 0.750 259 K HN 0.494 nan 8.250 nan 0.000 0.464 260 Q N -0.172 119.586 119.800 -0.071 0.000 2.451 260 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 260 Q C 0.488 176.496 176.000 0.013 0.000 0.947 260 Q CA 0.137 55.929 55.803 -0.018 0.000 0.937 260 Q CB 0.254 29.006 28.738 0.023 0.000 1.025 260 Q HN 0.289 nan 8.270 nan 0.000 0.511 261 M N 0.693 120.287 119.600 -0.010 0.000 2.228 261 M HA 0.183 4.663 4.480 0.000 0.000 0.326 261 M C 0.193 176.458 176.300 -0.058 0.000 1.122 261 M CA -0.028 55.259 55.300 -0.021 0.000 1.161 261 M CB 0.640 33.230 32.600 -0.017 0.000 1.437 261 M HN -0.024 nan 8.290 nan 0.000 0.465 262 R N 1.235 121.685 120.500 -0.085 0.000 2.590 262 R HA 0.054 4.394 4.340 0.000 0.000 0.274 262 R C -0.025 176.212 176.300 -0.104 0.000 1.061 262 R CA -0.439 55.590 56.100 -0.118 0.000 1.081 262 R CB 0.345 30.566 30.300 -0.133 0.000 0.984 262 R HN 0.483 nan 8.270 nan 0.000 0.448 263 Q N 0.957 120.695 119.800 -0.103 0.000 2.320 263 Q HA -0.067 4.273 4.340 0.000 0.000 0.311 263 Q C 0.896 176.823 176.000 -0.122 0.000 1.083 263 Q CA 1.513 57.257 55.803 -0.097 0.000 1.001 263 Q CB 0.594 29.282 28.738 -0.085 0.000 1.074 263 Q HN 0.972 nan 8.270 nan 0.000 0.379 264 G N 2.091 110.809 108.800 -0.136 0.000 2.160 264 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 264 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 264 G C 0.309 175.017 174.900 -0.321 0.000 1.022 264 G CA 0.197 45.175 45.100 -0.202 0.000 0.741 264 G HN 0.889 nan 8.290 nan 0.000 0.508 265 A N -0.817 121.860 122.820 -0.237 0.000 2.313 265 A HA 0.799 5.119 4.320 0.000 0.000 0.261 265 A C 0.068 177.483 177.584 -0.282 0.000 1.090 265 A CA -0.109 51.786 52.037 -0.237 0.000 0.807 265 A CB 0.564 19.511 19.000 -0.089 0.000 1.055 265 A HN 0.633 nan 8.150 nan 0.000 0.492 266 F N -0.757 119.185 119.950 -0.014 0.000 2.458 266 F HA 0.565 5.092 4.527 0.000 0.000 0.330 266 F C -0.018 175.777 175.800 -0.007 0.000 1.082 266 F CA -0.696 57.291 58.000 -0.022 0.000 0.995 266 F CB 1.862 40.832 39.000 -0.050 0.000 1.170 266 F HN 0.457 nan 8.300 nan 0.000 0.478 267 L N 3.316 124.663 121.223 0.207 0.000 2.362 267 L HA 0.765 5.105 4.340 0.000 0.000 0.275 267 L C -1.441 175.433 176.870 0.006 0.000 0.998 267 L CA -0.517 54.368 54.840 0.075 0.000 0.820 267 L CB 1.769 43.845 42.059 0.029 0.000 1.270 267 L HN 0.348 nan 8.230 nan 0.000 0.415 268 V N 3.825 123.712 119.914 -0.045 0.000 2.656 268 V HA 0.592 4.712 4.120 0.000 0.000 0.307 268 V C -0.860 175.118 176.094 -0.193 0.000 1.051 268 V CA -0.647 61.575 62.300 -0.131 0.000 0.893 268 V CB 1.812 33.577 31.823 -0.097 0.000 0.999 268 V HN 0.782 nan 8.190 nan 0.000 0.426 269 N N 2.968 121.506 118.700 -0.269 0.000 2.617 269 N HA 0.556 5.296 4.740 0.000 0.000 0.263 269 N C -0.121 175.186 175.510 -0.340 0.000 1.074 269 N CA -0.053 52.819 53.050 -0.297 0.000 0.841 269 N CB 1.847 40.172 38.487 -0.271 0.000 1.221 269 N HN 0.795 nan 8.380 nan 0.000 0.529 270 A N 2.012 124.653 122.820 -0.298 0.000 2.545 270 A HA 0.637 4.957 4.320 0.000 0.000 0.277 270 A C 1.077 178.545 177.584 -0.194 0.000 1.301 270 A CA 0.358 52.262 52.037 -0.222 0.000 0.935 270 A CB -0.134 18.826 19.000 -0.067 0.000 1.093 270 A HN 0.620 nan 8.150 nan 0.000 0.519 271 A N 0.105 122.788 122.820 -0.228 0.000 2.383 271 A HA 0.608 4.928 4.320 0.000 0.000 0.225 271 A C 0.825 178.317 177.584 -0.155 0.000 1.946 271 A CA 0.317 52.260 52.037 -0.157 0.000 0.739 271 A CB 0.327 19.236 19.000 -0.151 0.000 1.405 271 A HN 0.232 nan 8.150 nan 0.000 0.548 272 R N -0.734 119.683 120.500 -0.138 0.000 2.621 272 R HA 0.428 4.768 4.340 0.000 0.000 0.284 272 R C -0.455 175.789 176.300 -0.094 0.000 0.998 272 R CA -0.112 55.928 56.100 -0.100 0.000 0.895 272 R CB 1.320 31.601 30.300 -0.032 0.000 1.195 272 R HN 0.565 nan 8.270 nan 0.000 0.450 273 G N 0.082 108.838 108.800 -0.074 0.000 2.298 273 G HA2 0.366 4.326 3.960 0.000 0.000 0.263 273 G HA3 0.366 4.326 3.960 0.000 0.000 0.263 273 G C 0.802 175.740 174.900 0.062 0.000 1.229 273 G CA 0.953 46.042 45.100 -0.018 0.000 0.976 273 G HN 0.721 nan 8.290 nan 0.000 0.459 274 G N 1.577 110.410 108.800 0.055 0.000 3.288 274 G HA2 -0.241 3.719 3.960 0.000 0.000 0.195 274 G HA3 -0.241 3.719 3.960 0.000 0.000 0.195 274 G C 1.335 176.244 174.900 0.015 0.000 1.093 274 G CA 0.104 45.295 45.100 0.151 0.000 0.852 274 G HN 0.579 nan 8.290 nan 0.000 0.453 275 L N 0.994 122.212 121.223 -0.008 0.000 2.265 275 L HA 0.185 4.525 4.340 0.000 0.000 0.215 275 L C 0.660 177.469 176.870 -0.101 0.000 1.117 275 L CA 0.880 55.700 54.840 -0.032 0.000 0.782 275 L CB -0.139 41.900 42.059 -0.033 0.000 0.914 275 L HN 0.158 nan 8.230 nan 0.000 0.441 276 V N -0.285 119.526 119.914 -0.172 0.000 2.495 276 V HA 0.163 4.283 4.120 0.000 0.000 0.298 276 V C -0.456 175.382 176.094 -0.427 0.000 1.031 276 V CA -0.916 61.248 62.300 -0.227 0.000 0.871 276 V CB 2.006 33.730 31.823 -0.166 0.000 0.988 276 V HN -0.026 nan 8.190 nan 0.000 0.432 277 D N 3.393 123.477 120.400 -0.528 0.000 2.359 277 D HA 0.104 4.744 4.640 0.000 0.000 0.250 277 D C 1.073 177.233 176.300 -0.233 0.000 1.264 277 D CA 0.183 53.813 54.000 -0.617 0.000 0.911 277 D CB 1.060 41.613 40.800 -0.412 0.000 1.056 277 D HN 0.641 nan 8.370 nan 0.000 0.499 278 E N 2.630 122.736 120.200 -0.156 0.000 2.153 278 E HA -0.223 4.127 4.350 0.000 0.000 0.194 278 E C 2.128 178.729 176.600 0.001 0.000 0.988 278 E CA 1.634 58.013 56.400 -0.036 0.000 0.811 278 E CB 0.169 29.889 29.700 0.033 0.000 0.746 278 E HN 0.570 nan 8.360 nan 0.000 0.466 279 K N 0.855 121.257 120.400 0.004 0.000 2.063 279 K HA -0.065 4.255 4.320 0.000 0.000 0.208 279 K C 2.130 178.740 176.600 0.017 0.000 1.048 279 K CA 1.516 57.819 56.287 0.026 0.000 0.928 279 K CB -1.139 31.387 32.500 0.043 0.000 0.713 279 K HN 0.229 nan 8.250 nan 0.000 0.442 280 A N 0.539 123.358 122.820 -0.002 0.000 1.877 280 A HA 0.078 4.398 4.320 0.000 0.000 0.216 280 A C 2.423 180.007 177.584 0.001 0.000 1.186 280 A CA 1.733 53.772 52.037 0.002 0.000 0.620 280 A CB -0.455 18.543 19.000 -0.003 0.000 0.822 280 A HN 0.590 nan 8.150 nan 0.000 0.443 281 L N -0.174 121.043 121.223 -0.010 0.000 2.046 281 L HA -0.047 4.293 4.340 0.000 0.000 0.208 281 L C 2.649 179.533 176.870 0.023 0.000 1.077 281 L CA 2.127 56.968 54.840 0.001 0.000 0.747 281 L CB -0.834 41.220 42.059 -0.009 0.000 0.896 281 L HN 0.356 nan 8.230 nan 0.000 0.432 282 A N -0.977 121.863 122.820 0.033 0.000 1.892 282 A HA -0.331 3.989 4.320 0.000 0.000 0.218 282 A C 2.350 179.955 177.584 0.035 0.000 1.188 282 A CA 2.159 54.225 52.037 0.048 0.000 0.631 282 A CB -0.807 18.226 19.000 0.055 0.000 0.822 282 A HN 0.658 nan 8.150 nan 0.000 0.447 283 Q N -0.980 118.835 119.800 0.025 0.000 2.079 283 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 283 Q C 2.304 178.310 176.000 0.010 0.000 0.974 283 Q CA 1.389 57.202 55.803 0.017 0.000 0.840 283 Q CB -0.333 28.414 28.738 0.015 0.000 0.898 283 Q HN 0.643 nan 8.270 nan 0.000 0.430 284 A N 0.709 123.534 122.820 0.009 0.000 1.908 284 A HA -0.202 4.118 4.320 0.000 0.000 0.218 284 A C 2.023 179.609 177.584 0.003 0.000 1.181 284 A CA 1.288 53.326 52.037 0.001 0.000 0.627 284 A CB -0.767 18.233 19.000 0.001 0.000 0.818 284 A HN 0.430 nan 8.150 nan 0.000 0.445 285 L N -0.929 120.304 121.223 0.017 0.000 2.017 285 L HA -0.211 4.129 4.340 0.000 0.000 0.208 285 L C 2.638 179.511 176.870 0.005 0.000 1.073 285 L CA 1.868 56.720 54.840 0.021 0.000 0.745 285 L CB -0.446 41.640 42.059 0.045 0.000 0.894 285 L HN 0.361 nan 8.230 nan 0.000 0.432 286 K N 0.161 120.565 120.400 0.008 0.000 2.063 286 K HA -0.199 4.121 4.320 0.000 0.000 0.208 286 K C 1.746 178.340 176.600 -0.011 0.000 1.048 286 K CA 1.546 57.832 56.287 -0.001 0.000 0.928 286 K CB -0.118 32.386 32.500 0.006 0.000 0.713 286 K HN 0.353 nan 8.250 nan 0.000 0.442 287 E N -0.646 119.548 120.200 -0.010 0.000 2.502 287 E HA 0.011 4.361 4.350 0.000 0.000 0.194 287 E C 0.888 177.473 176.600 -0.025 0.000 1.062 287 E CA 0.307 56.697 56.400 -0.017 0.000 0.867 287 E CB 0.346 30.037 29.700 -0.014 0.000 0.888 287 E HN 0.512 nan 8.360 nan 0.000 0.510 288 G N 1.655 110.439 108.800 -0.027 0.000 2.205 288 G HA2 -0.399 3.561 3.960 0.000 0.000 0.261 288 G HA3 -0.399 3.561 3.960 0.000 0.000 0.261 288 G C 1.036 175.909 174.900 -0.046 0.000 0.980 288 G CA 0.551 45.628 45.100 -0.038 0.000 0.632 288 G HN 0.271 nan 8.290 nan 0.000 0.533 289 R N -0.303 120.174 120.500 -0.039 0.000 2.127 289 R HA 0.104 4.444 4.340 0.000 0.000 0.238 289 R C 1.043 177.311 176.300 -0.053 0.000 1.134 289 R CA 1.261 57.333 56.100 -0.046 0.000 0.975 289 R CB -0.059 30.219 30.300 -0.036 0.000 0.865 289 R HN 0.508 nan 8.270 nan 0.000 0.447 290 I N 0.121 120.669 120.570 -0.037 0.000 2.406 290 I HA 0.188 4.358 4.170 0.000 0.000 0.290 290 I C 1.033 177.135 176.117 -0.024 0.000 0.999 290 I CA -0.505 60.775 61.300 -0.033 0.000 1.124 290 I CB 2.072 40.077 38.000 0.009 0.000 1.289 290 I HN -0.059 nan 8.210 nan 0.000 0.441 291 R N 3.289 123.734 120.500 -0.091 0.000 2.148 291 R HA 0.136 4.476 4.340 0.000 0.000 0.223 291 R C 0.640 177.048 176.300 0.180 0.000 1.088 291 R CA 0.535 56.595 56.100 -0.066 0.000 0.985 291 R CB 0.283 30.401 30.300 -0.303 0.000 0.880 291 R HN 0.884 nan 8.270 nan 0.000 0.451 292 G N -1.831 107.184 108.800 0.359 0.000 2.519 292 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 292 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 292 G C -2.047 173.079 174.900 0.377 0.000 1.507 292 G CA -0.251 45.122 45.100 0.455 0.000 0.806 292 G HN 0.176 nan 8.290 nan 0.000 0.523 293 A N -0.633 122.335 122.820 0.246 0.000 2.414 293 A HA 1.013 5.333 4.320 0.000 0.000 0.306 293 A C -0.182 177.417 177.584 0.024 0.000 1.054 293 A CA -0.014 52.087 52.037 0.106 0.000 0.724 293 A CB 1.790 20.829 19.000 0.065 0.000 1.267 293 A HN 2.383 nan 8.150 nan 0.000 0.418 294 A N 2.192 124.945 122.820 -0.111 0.000 2.311 294 A HA 0.703 5.023 4.320 0.000 0.000 0.306 294 A C -1.005 176.330 177.584 -0.415 0.000 1.189 294 A CA -0.303 51.582 52.037 -0.254 0.000 0.791 294 A CB 0.373 19.200 19.000 -0.290 0.000 1.172 294 A HN 0.793 nan 8.150 nan 0.000 0.481 295 L N 2.461 123.422 121.223 -0.437 0.000 2.349 295 L HA 0.347 4.687 4.340 0.000 0.000 0.278 295 L C 0.188 176.703 176.870 -0.591 0.000 0.996 295 L CA -0.501 54.011 54.840 -0.547 0.000 0.825 295 L CB 2.021 43.727 42.059 -0.589 0.000 1.243 295 L HN 0.883 nan 8.230 nan 0.000 0.412 296 D N 1.870 121.935 120.400 -0.559 0.000 2.348 296 D HA 0.067 4.707 4.640 0.000 0.000 0.211 296 D C 0.030 176.076 176.300 -0.424 0.000 0.998 296 D CA 0.420 54.212 54.000 -0.347 0.000 0.873 296 D CB 0.697 41.383 40.800 -0.189 0.000 0.925 296 D HN 0.254 nan 8.370 nan 0.000 0.524 297 V N -1.845 117.646 119.914 -0.705 0.000 3.049 297 V HA 0.719 4.839 4.120 0.000 0.000 0.309 297 V C -1.344 174.289 176.094 -0.768 0.000 1.148 297 V CA -0.967 60.987 62.300 -0.577 0.000 0.990 297 V CB 1.836 33.353 31.823 -0.509 0.000 1.039 297 V HN 0.039 nan 8.190 nan 0.000 0.430 298 H N 0.188 119.214 119.070 -0.073 0.000 2.961 298 H HA 0.516 5.072 4.556 0.000 0.000 0.371 298 H C 0.449 175.813 175.328 0.060 0.000 1.190 298 H CA -0.416 55.623 56.048 -0.015 0.000 1.138 298 H CB 1.969 31.762 29.762 0.052 0.000 1.816 298 H HN 0.708 nan 8.280 nan 0.000 0.551 299 E N 0.697 121.008 120.200 0.185 0.000 2.070 299 E HA -0.143 4.207 4.350 0.000 0.000 0.197 299 E C 0.188 176.898 176.600 0.184 0.000 1.004 299 E CA 1.545 58.047 56.400 0.170 0.000 0.805 299 E CB 0.161 29.954 29.700 0.155 0.000 0.744 299 E HN 0.239 nan 8.360 nan 0.000 0.451 300 S N 0.603 116.419 115.700 0.194 0.000 2.640 300 S HA 0.170 4.640 4.470 0.000 0.000 0.320 300 S C -1.036 173.668 174.600 0.174 0.000 1.097 300 S CA -0.693 57.601 58.200 0.156 0.000 1.092 300 S CB 0.723 63.987 63.200 0.108 0.000 0.988 300 S HN 0.020 nan 8.310 nan 0.000 0.470 301 E N 4.352 124.661 120.200 0.182 0.000 2.191 301 E HA 0.494 4.844 4.350 0.000 0.000 0.274 301 E C -2.226 174.451 176.600 0.128 0.000 0.948 301 E CA -2.068 54.448 56.400 0.193 0.000 0.802 301 E CB 0.883 30.753 29.700 0.282 0.000 1.137 301 E HN 0.548 nan 8.360 nan 0.000 0.397 302 P HA 0.161 nan 4.420 nan 0.000 0.284 302 P C -0.990 176.336 177.300 0.042 0.000 1.253 302 P CA -0.420 62.738 63.100 0.096 0.000 0.800 302 P CB 0.535 32.268 31.700 0.055 0.000 0.961 303 F N 1.685 121.536 119.950 -0.164 0.000 2.418 303 F HA 0.382 4.909 4.527 0.000 0.000 0.341 303 F C 0.465 176.098 175.800 -0.279 0.000 1.120 303 F CA 0.491 58.270 58.000 -0.368 0.000 1.232 303 F CB 1.040 39.529 39.000 -0.852 0.000 1.175 303 F HN 0.387 nan 8.300 nan 0.000 0.569 304 S N 4.555 119.515 115.700 -1.234 0.000 2.546 304 S HA 0.392 4.862 4.470 0.000 0.000 0.274 304 S C 0.170 174.030 174.600 -1.234 0.000 1.121 304 S CA -0.677 56.997 58.200 -0.877 0.000 0.887 304 S CB 0.706 63.668 63.200 -0.397 0.000 1.094 304 S HN 0.635 nan 8.310 nan 0.000 0.474 305 F N 2.167 121.823 119.950 -0.489 0.000 2.558 305 F HA 0.189 4.716 4.527 -0.000 0.000 0.298 305 F C 2.405 178.101 175.800 -0.173 0.000 1.119 305 F CA 0.836 58.696 58.000 -0.234 0.000 1.451 305 F CB 0.114 39.120 39.000 0.010 0.000 1.091 305 F HN 0.755 nan 8.300 nan 0.000 0.563 306 A N -0.897 121.910 122.820 -0.022 0.000 2.208 306 A HA 0.089 4.409 4.320 0.000 0.000 0.209 306 A C 0.619 178.162 177.584 -0.069 0.000 1.161 306 A CA 0.357 52.382 52.037 -0.021 0.000 0.782 306 A CB -0.159 18.830 19.000 -0.018 0.000 0.816 306 A HN 0.326 nan 8.150 nan 0.000 0.477 307 Q N -1.631 118.072 119.800 -0.163 0.000 2.372 307 Q HA 0.532 4.872 4.340 0.000 0.000 0.273 307 Q C -0.063 175.843 176.000 -0.157 0.000 1.078 307 Q CA -0.120 55.596 55.803 -0.146 0.000 0.806 307 Q CB 2.345 30.984 28.738 -0.164 0.000 1.332 307 Q HN 0.726 nan 8.270 nan 0.000 0.435 308 G N 1.509 110.271 108.800 -0.063 0.000 2.549 308 G HA2 -0.157 3.803 3.960 0.000 0.000 0.404 308 G HA3 -0.157 3.803 3.960 0.000 0.000 0.404 308 G C -2.391 172.528 174.900 0.032 0.000 1.292 308 G CA -0.835 44.257 45.100 -0.013 0.000 0.935 308 G HN 0.504 nan 8.290 nan 0.000 0.512 309 P HA 0.136 nan 4.420 nan 0.000 0.221 309 P C 1.690 179.045 177.300 0.092 0.000 1.150 309 P CA 0.802 63.945 63.100 0.071 0.000 0.800 309 P CB 0.036 31.779 31.700 0.072 0.000 0.787 310 L N -1.882 119.423 121.223 0.137 0.000 2.627 310 L HA 0.121 4.461 4.340 0.000 0.000 0.232 310 L C 2.482 179.468 176.870 0.192 0.000 1.150 310 L CA 0.124 55.077 54.840 0.187 0.000 0.917 310 L CB -1.159 41.076 42.059 0.293 0.000 1.104 310 L HN -0.085 nan 8.230 nan 0.000 0.445 311 K N 0.435 120.906 120.400 0.118 0.000 2.015 311 K HA -0.246 4.074 4.320 0.000 0.000 0.220 311 K C 1.289 177.968 176.600 0.132 0.000 1.055 311 K CA 2.321 58.667 56.287 0.099 0.000 0.951 311 K CB -0.638 31.891 32.500 0.049 0.000 0.725 311 K HN 0.284 nan 8.250 nan 0.000 0.449 312 D N -0.308 120.149 120.400 0.095 0.000 2.755 312 D HA 0.428 5.068 4.640 0.000 0.000 0.257 312 D C -0.728 175.614 176.300 0.071 0.000 1.291 312 D CA 0.237 54.280 54.000 0.072 0.000 0.836 312 D CB 0.155 40.978 40.800 0.038 0.000 1.059 312 D HN 0.592 nan 8.370 nan 0.000 0.486 313 A N 2.073 124.962 122.820 0.115 0.000 2.328 313 A HA 0.521 4.841 4.320 0.000 0.000 0.284 313 A C -2.109 175.525 177.584 0.082 0.000 1.160 313 A CA -0.935 51.162 52.037 0.100 0.000 0.818 313 A CB 0.477 19.558 19.000 0.135 0.000 1.087 313 A HN -0.013 nan 8.150 nan 0.000 0.504 314 P HA 0.254 nan 4.420 nan 0.000 0.276 314 P C -0.453 176.829 177.300 -0.030 0.000 1.252 314 P CA -0.519 62.559 63.100 -0.036 0.000 0.802 314 P CB 0.126 31.784 31.700 -0.069 0.000 1.035 315 N N -2.193 116.404 118.700 -0.172 0.000 2.727 315 N HA -0.205 4.535 4.740 0.000 0.000 0.249 315 N C -0.616 175.061 175.510 0.278 0.000 1.048 315 N CA 0.145 53.071 53.050 -0.207 0.000 0.714 315 N CB -1.361 37.048 38.487 -0.130 0.000 0.959 315 N HN 0.265 nan 8.380 nan 0.000 0.544 316 L N 0.763 122.204 121.223 0.364 0.000 2.322 316 L HA 0.652 4.992 4.340 0.000 0.000 0.281 316 L C -0.495 176.696 176.870 0.536 0.000 1.014 316 L CA -0.738 54.349 54.840 0.412 0.000 0.815 316 L CB 1.332 43.609 42.059 0.362 0.000 1.247 316 L HN 0.105 nan 8.230 nan 0.000 0.421 317 I N 3.962 124.727 120.570 0.325 0.000 2.460 317 I HA 0.508 4.678 4.170 0.000 0.000 0.298 317 I C -0.842 175.329 176.117 0.089 0.000 0.989 317 I CA -0.391 61.021 61.300 0.186 0.000 1.173 317 I CB 1.605 39.575 38.000 -0.050 0.000 1.338 317 I HN 0.558 nan 8.210 nan 0.000 0.456 318 C N 2.951 122.330 119.300 0.133 0.000 2.888 318 C HA 0.730 5.190 4.460 0.000 0.000 0.308 318 C C 0.042 175.052 174.990 0.034 0.000 1.213 318 C CA -0.581 58.396 59.018 -0.068 0.000 1.461 318 C CB 1.834 29.312 27.740 -0.435 0.000 1.934 318 C HN 0.826 nan 8.230 nan 0.000 0.474 319 T N -0.595 113.971 114.554 0.021 0.000 2.907 319 T HA 0.668 5.018 4.350 0.000 0.000 0.292 319 T C -2.949 171.814 174.700 0.105 0.000 1.043 319 T CA -1.685 60.470 62.100 0.091 0.000 1.003 319 T CB 1.845 70.802 68.868 0.149 0.000 1.084 319 T HN 0.472 nan 8.240 nan 0.000 0.483 320 P HA 0.252 nan 4.420 nan 0.000 0.209 320 P C -0.218 177.245 177.300 0.271 0.000 1.843 320 P CA -0.050 63.158 63.100 0.180 0.000 0.985 320 P CB -1.180 30.602 31.700 0.138 0.000 1.904 321 H N 0.362 119.519 119.070 0.145 0.000 2.827 321 H HA -0.152 4.404 4.556 0.000 0.000 0.330 321 H C 0.348 175.828 175.328 0.253 0.000 1.236 321 H CA 0.852 57.004 56.048 0.174 0.000 1.165 321 H CB -1.372 28.488 29.762 0.164 0.000 1.532 321 H HN 0.366 nan 8.280 nan 0.000 0.434 322 T N -3.474 111.216 114.554 0.226 0.000 3.003 322 T HA 0.464 4.815 4.350 0.000 0.000 0.261 322 T C 2.075 176.728 174.700 -0.079 0.000 1.003 322 T CA 0.316 62.410 62.100 -0.009 0.000 0.917 322 T CB 0.346 69.187 68.868 -0.044 0.000 1.084 322 T HN 0.477 nan 8.240 nan 0.000 0.522 323 A N 2.570 125.448 122.820 0.096 0.000 1.958 323 A HA -0.112 4.208 4.320 0.000 0.000 0.221 323 A C 2.173 179.814 177.584 0.095 0.000 1.178 323 A CA 1.824 53.914 52.037 0.088 0.000 0.642 323 A CB -1.427 17.647 19.000 0.124 0.000 0.816 323 A HN 0.912 nan 8.150 nan 0.000 0.453 324 W N -1.834 119.539 121.300 0.122 0.000 2.467 324 W HA 0.025 4.685 4.660 -0.000 0.000 0.275 324 W C 0.600 177.189 176.519 0.117 0.000 1.239 324 W CA 0.448 57.863 57.345 0.116 0.000 1.266 324 W CB -1.064 28.488 29.460 0.153 0.000 1.112 324 W HN 0.345 nan 8.180 nan 0.000 0.576 325 Y N 4.131 123.897 120.300 -0.890 0.000 2.335 325 Y HA 0.347 4.897 4.550 -0.000 0.000 0.331 325 Y C 0.260 175.907 175.900 -0.421 0.000 1.094 325 Y CA -0.135 57.326 58.100 -1.065 0.000 1.253 325 Y CB 0.741 38.362 38.460 -1.398 0.000 1.203 325 Y HN 0.014 nan 8.280 nan 0.000 0.508 326 S N 3.905 118.881 115.700 -1.206 0.000 2.596 326 S HA 0.276 4.746 4.470 0.000 0.000 0.270 326 S C 0.346 174.316 174.600 -1.050 0.000 1.155 326 S CA -0.928 56.616 58.200 -1.093 0.000 0.827 326 S CB 1.672 64.603 63.200 -0.450 0.000 1.130 326 S HN 0.717 nan 8.310 nan 0.000 0.467 327 E N 0.775 120.591 120.200 -0.641 0.000 2.070 327 E HA -0.239 4.111 4.350 0.000 0.000 0.197 327 E C 1.644 178.153 176.600 -0.153 0.000 1.004 327 E CA 2.203 58.447 56.400 -0.260 0.000 0.805 327 E CB -0.271 29.361 29.700 -0.115 0.000 0.744 327 E HN 0.743 nan 8.360 nan 0.000 0.451 328 Q N -0.157 119.553 119.800 -0.150 0.000 2.123 328 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 328 Q C 1.998 177.975 176.000 -0.039 0.000 0.966 328 Q CA 1.502 57.262 55.803 -0.072 0.000 0.845 328 Q CB -0.342 28.356 28.738 -0.067 0.000 0.907 328 Q HN 0.291 nan 8.270 nan 0.000 0.439 329 A N 0.092 122.871 122.820 -0.068 0.000 1.898 329 A HA -0.184 4.136 4.320 0.000 0.000 0.216 329 A C 2.243 179.907 177.584 0.135 0.000 1.181 329 A CA 1.658 53.712 52.037 0.028 0.000 0.620 329 A CB -0.945 18.074 19.000 0.031 0.000 0.819 329 A HN 0.327 nan 8.150 nan 0.000 0.442 330 S N -0.755 115.033 115.700 0.148 0.000 2.368 330 S HA -0.151 4.319 4.470 0.000 0.000 0.225 330 S C 1.939 176.667 174.600 0.213 0.000 1.030 330 S CA 1.610 60.008 58.200 0.330 0.000 0.999 330 S CB -0.442 63.003 63.200 0.409 0.000 0.844 330 S HN 0.452 nan 8.310 nan 0.000 0.459 331 L N 2.197 123.495 121.223 0.125 0.000 2.017 331 L HA 0.037 4.378 4.340 0.000 0.000 0.208 331 L C 2.369 179.287 176.870 0.079 0.000 1.073 331 L CA 2.236 57.131 54.840 0.092 0.000 0.745 331 L CB -1.189 40.903 42.059 0.055 0.000 0.894 331 L HN 0.394 nan 8.230 nan 0.000 0.432 332 E N -0.437 119.803 120.200 0.067 0.000 2.085 332 E HA -0.285 4.065 4.350 0.000 0.000 0.194 332 E C 2.172 178.808 176.600 0.061 0.000 0.994 332 E CA 2.183 58.614 56.400 0.052 0.000 0.801 332 E CB -0.169 29.555 29.700 0.041 0.000 0.743 332 E HN 0.726 nan 8.360 nan 0.000 0.453 333 M N -0.966 118.689 119.600 0.092 0.000 2.288 333 M HA -0.008 4.472 4.480 0.000 0.000 0.266 333 M C 2.085 178.425 176.300 0.068 0.000 1.072 333 M CA 1.100 56.449 55.300 0.081 0.000 1.132 333 M CB -0.203 32.461 32.600 0.107 0.000 1.386 333 M HN -0.146 nan 8.290 nan 0.000 0.432 334 R N 1.068 121.626 120.500 0.097 0.000 2.075 334 R HA -0.042 4.298 4.340 0.000 0.000 0.232 334 R C 2.148 178.475 176.300 0.045 0.000 1.126 334 R CA 1.919 58.066 56.100 0.079 0.000 0.963 334 R CB -0.442 29.932 30.300 0.122 0.000 0.858 334 R HN 0.588 nan 8.270 nan 0.000 0.435 335 E N 0.580 120.807 120.200 0.046 0.000 2.077 335 E HA -0.185 4.165 4.350 0.000 0.000 0.193 335 E C 2.042 178.651 176.600 0.015 0.000 0.989 335 E CA 1.217 57.634 56.400 0.029 0.000 0.800 335 E CB -0.090 29.628 29.700 0.029 0.000 0.746 335 E HN 0.361 nan 8.360 nan 0.000 0.452 336 A N 1.321 124.150 122.820 0.016 0.000 1.930 336 A HA -0.061 4.259 4.320 0.000 0.000 0.217 336 A C 2.347 179.925 177.584 -0.009 0.000 1.175 336 A CA 1.539 53.578 52.037 0.003 0.000 0.627 336 A CB -0.444 18.561 19.000 0.008 0.000 0.815 336 A HN 0.288 nan 8.150 nan 0.000 0.443 337 A N -0.099 122.714 122.820 -0.012 0.000 1.898 337 A HA 0.219 4.539 4.320 0.000 0.000 0.216 337 A C 2.488 180.052 177.584 -0.034 0.000 1.181 337 A CA 1.854 53.870 52.037 -0.034 0.000 0.620 337 A CB -0.973 17.994 19.000 -0.054 0.000 0.819 337 A HN 1.012 nan 8.150 nan 0.000 0.442 338 A N -0.868 121.941 122.820 -0.018 0.000 1.933 338 A HA -0.101 4.219 4.320 0.000 0.000 0.218 338 A C 2.273 179.847 177.584 -0.017 0.000 1.175 338 A CA 2.308 54.336 52.037 -0.014 0.000 0.628 338 A CB -1.225 17.775 19.000 0.001 0.000 0.814 338 A HN 0.426 nan 8.150 nan 0.000 0.444 339 T N -0.722 113.823 114.554 -0.015 0.000 2.821 339 T HA -0.094 4.256 4.350 0.000 0.000 0.267 339 T C 1.856 176.539 174.700 -0.028 0.000 1.046 339 T CA 1.618 63.707 62.100 -0.018 0.000 1.139 339 T CB -0.138 68.721 68.868 -0.015 0.000 0.871 339 T HN 0.646 nan 8.240 nan 0.000 0.454 340 E N 0.779 120.958 120.200 -0.034 0.000 2.047 340 E HA -0.074 4.276 4.350 0.000 0.000 0.191 340 E C 2.041 178.610 176.600 -0.051 0.000 0.987 340 E CA 0.719 57.091 56.400 -0.046 0.000 0.799 340 E CB -0.297 29.372 29.700 -0.052 0.000 0.752 340 E HN 0.204 nan 8.360 nan 0.000 0.449 341 I N 1.153 121.695 120.570 -0.047 0.000 2.151 341 I HA -0.296 3.874 4.170 0.000 0.000 0.243 341 I C 2.528 178.623 176.117 -0.038 0.000 1.080 341 I CA 1.581 62.854 61.300 -0.045 0.000 1.339 341 I CB -1.092 36.884 38.000 -0.040 0.000 1.039 341 I HN 0.259 nan 8.210 nan 0.000 0.409 342 R N 0.824 121.305 120.500 -0.031 0.000 2.091 342 R HA -0.183 4.157 4.340 0.000 0.000 0.238 342 R C 2.411 178.692 176.300 -0.032 0.000 1.136 342 R CA 1.479 57.563 56.100 -0.026 0.000 0.959 342 R CB -0.117 30.171 30.300 -0.020 0.000 0.856 342 R HN 0.312 nan 8.270 nan 0.000 0.437 343 R N -0.219 120.257 120.500 -0.039 0.000 2.075 343 R HA -0.049 4.291 4.340 0.000 0.000 0.232 343 R C 2.365 178.632 176.300 -0.055 0.000 1.126 343 R CA 1.206 57.278 56.100 -0.047 0.000 0.963 343 R CB -0.311 29.957 30.300 -0.053 0.000 0.858 343 R HN 0.282 nan 8.270 nan 0.000 0.435 344 A N 1.271 124.056 122.820 -0.059 0.000 1.940 344 A HA -0.149 4.171 4.320 0.000 0.000 0.219 344 A C 2.112 179.666 177.584 -0.049 0.000 1.176 344 A CA 1.282 53.280 52.037 -0.065 0.000 0.631 344 A CB -0.423 18.538 19.000 -0.065 0.000 0.814 344 A HN 0.181 nan 8.150 nan 0.000 0.446 345 I N -0.145 120.402 120.570 -0.038 0.000 2.233 345 I HA -0.174 3.996 4.170 0.000 0.000 0.243 345 I C 2.766 178.867 176.117 -0.027 0.000 1.093 345 I CA 1.747 63.030 61.300 -0.027 0.000 1.380 345 I CB -0.630 37.357 38.000 -0.021 0.000 1.067 345 I HN 0.489 nan 8.210 nan 0.000 0.413 346 T N -1.403 113.134 114.554 -0.029 0.000 2.985 346 T HA 0.128 4.478 4.350 0.000 0.000 0.266 346 T C 1.077 175.758 174.700 -0.032 0.000 1.076 346 T CA 0.591 62.675 62.100 -0.026 0.000 1.135 346 T CB -0.576 68.277 68.868 -0.024 0.000 0.890 346 T HN 0.359 nan 8.240 nan 0.000 0.480 347 G N 0.748 109.523 108.800 -0.042 0.000 2.828 347 G HA2 0.646 4.606 3.960 0.000 0.000 0.244 347 G HA3 0.646 4.606 3.960 0.000 0.000 0.244 347 G C -0.620 174.244 174.900 -0.059 0.000 1.365 347 G CA -0.749 44.321 45.100 -0.050 0.000 1.041 347 G HN 0.632 nan 8.290 nan 0.000 0.560 348 R N -1.931 118.524 120.500 -0.075 0.000 2.407 348 R HA 0.736 5.076 4.340 0.000 0.000 0.303 348 R C 0.011 176.223 176.300 -0.146 0.000 0.981 348 R CA -0.065 55.978 56.100 -0.095 0.000 0.905 348 R CB 0.069 30.316 30.300 -0.088 0.000 1.099 348 R HN 1.745 nan 8.270 nan 0.000 0.459 349 I N 2.345 122.811 120.570 -0.174 0.000 2.321 349 I HA 0.650 4.820 4.170 0.000 0.000 0.291 349 I C -1.506 174.306 176.117 -0.509 0.000 0.998 349 I CA -2.313 58.821 61.300 -0.276 0.000 1.227 349 I CB 1.564 39.457 38.000 -0.178 0.000 1.368 349 I HN 0.843 nan 8.210 nan 0.000 0.466 350 P HA 0.264 nan 4.420 nan 0.000 0.267 350 P C 1.001 178.097 177.300 -0.340 0.000 1.289 350 P CA 1.110 63.855 63.100 -0.592 0.000 0.866 350 P CB 0.483 31.684 31.700 -0.831 0.000 1.309 351 E N 0.989 121.026 120.200 -0.271 0.000 2.110 351 E HA -0.183 4.167 4.350 0.000 0.000 0.193 351 E C 2.030 178.547 176.600 -0.139 0.000 0.988 351 E CA 1.753 58.046 56.400 -0.177 0.000 0.804 351 E CB -1.312 28.306 29.700 -0.137 0.000 0.745 351 E HN 0.290 nan 8.360 nan 0.000 0.458 352 S N -0.973 114.646 115.700 -0.135 0.000 2.522 352 S HA 0.142 4.612 4.470 0.000 0.000 0.227 352 S C 0.765 175.305 174.600 -0.100 0.000 0.986 352 S CA -0.212 57.927 58.200 -0.102 0.000 0.929 352 S CB -0.603 62.544 63.200 -0.089 0.000 0.769 352 S HN 0.421 nan 8.310 nan 0.000 0.529 353 L N 1.911 123.059 121.223 -0.125 0.000 2.349 353 L HA 0.384 4.724 4.340 0.000 0.000 0.275 353 L C 1.806 178.618 176.870 -0.096 0.000 1.115 353 L CA -0.547 54.225 54.840 -0.115 0.000 0.820 353 L CB 0.527 42.499 42.059 -0.145 0.000 1.135 353 L HN 0.069 nan 8.230 nan 0.000 0.445 354 R N 1.834 122.288 120.500 -0.076 0.000 2.062 354 R HA 0.014 4.354 4.340 0.000 0.000 0.226 354 R C 0.024 176.287 176.300 -0.061 0.000 1.125 354 R CA 1.124 57.188 56.100 -0.060 0.000 0.966 354 R CB 0.163 30.435 30.300 -0.046 0.000 0.861 354 R HN 0.672 nan 8.270 nan 0.000 0.433 355 N N -0.526 118.135 118.700 -0.065 0.000 2.723 355 N HA 0.081 4.821 4.740 0.000 0.000 0.290 355 N C -1.361 174.097 175.510 -0.088 0.000 1.882 355 N CA -0.231 52.783 53.050 -0.060 0.000 0.851 355 N CB 1.351 39.817 38.487 -0.035 0.000 1.234 355 N HN 0.082 nan 8.380 nan 0.000 0.491 356 C N 1.561 120.794 119.300 -0.112 0.000 2.394 356 C HA 0.317 4.777 4.460 0.000 0.000 0.362 356 C C 1.742 176.636 174.990 -0.161 0.000 1.268 356 C CA -0.506 58.425 59.018 -0.146 0.000 1.828 356 C CB -0.925 26.713 27.740 -0.171 0.000 2.442 356 C HN 0.548 nan 8.230 nan 0.000 0.549 357 V N 3.896 123.672 119.914 -0.231 0.000 3.596 357 V HA 0.293 4.413 4.120 0.000 0.000 0.289 357 V C 0.686 176.617 176.094 -0.271 0.000 1.336 357 V CA 0.646 62.752 62.300 -0.323 0.000 1.137 357 V CB -0.973 30.411 31.823 -0.732 0.000 0.966 357 V HN 0.947 nan 8.190 nan 0.000 0.428 358 N N 0.148 118.746 118.700 -0.169 0.000 2.711 358 N HA 0.193 4.933 4.740 0.000 0.000 0.263 358 N C -0.431 175.080 175.510 0.001 0.000 1.667 358 N CA -0.434 52.565 53.050 -0.085 0.000 0.785 358 N CB 0.372 38.817 38.487 -0.069 0.000 1.231 358 N HN 0.423 nan 8.380 nan 0.000 0.503 359 K N 1.247 121.639 120.400 -0.014 0.000 2.715 359 K HA 0.044 4.364 4.320 0.000 0.000 0.248 359 K C -0.097 176.543 176.600 0.067 0.000 1.276 359 K CA 0.117 56.426 56.287 0.037 0.000 1.209 359 K CB -0.102 32.394 32.500 -0.007 0.000 1.509 359 K HN 0.546 nan 8.250 nan 0.000 0.261 360 E N 1.011 121.267 120.200 0.093 0.000 3.385 360 E HA 0.073 4.423 4.350 0.000 0.000 0.206 360 E C -0.599 176.081 176.600 0.134 0.000 0.997 360 E CA -0.582 55.872 56.400 0.091 0.000 1.278 360 E CB 0.016 29.745 29.700 0.049 0.000 1.165 360 E HN 0.241 nan 8.360 nan 0.000 0.452 361 F N 1.475 121.439 119.950 0.024 0.000 2.375 361 F HA 0.402 4.929 4.527 -0.000 0.000 0.333 361 F C 0.255 176.161 175.800 0.178 0.000 1.104 361 F CA -0.574 57.459 58.000 0.056 0.000 1.149 361 F CB 0.368 39.356 39.000 -0.019 0.000 1.190 361 F HN 0.105 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.422 119.950 -0.881 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 57.657 58.000 -0.571 0.000 1.383 362 F CB 0.000 38.743 39.000 -0.428 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574