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 1m6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 N N 2.142 120.828 118.700 -0.024 0.000 2.431 2 N HA 0.250 4.991 4.740 0.000 0.000 0.265 2 N C -0.350 175.141 175.510 -0.032 0.000 1.184 2 N CA 0.213 53.245 53.050 -0.030 0.000 0.943 2 N CB 0.659 39.129 38.487 -0.029 0.000 1.080 2 N HN 0.584 nan 8.380 nan 0.000 0.477 3 E N 0.578 120.754 120.200 -0.039 0.000 2.267 3 E HA 0.332 4.682 4.350 0.000 0.000 0.258 3 E C 0.101 176.673 176.600 -0.047 0.000 1.074 3 E CA -0.878 55.500 56.400 -0.037 0.000 0.915 3 E CB 1.268 30.947 29.700 -0.035 0.000 1.186 3 E HN 0.094 nan 8.360 nan 0.000 0.439 4 V N 1.650 121.542 119.914 -0.035 0.000 2.637 4 V HA 0.092 4.212 4.120 0.000 0.000 0.296 4 V C 0.590 176.652 176.094 -0.053 0.000 1.046 4 V CA 0.196 62.477 62.300 -0.032 0.000 1.066 4 V CB 0.214 32.031 31.823 -0.010 0.000 0.968 4 V HN 0.400 nan 8.190 nan 0.000 0.483 5 I N 4.985 125.513 120.570 -0.070 0.000 2.377 5 I HA 0.388 4.558 4.170 0.000 0.000 0.293 5 I C 0.105 176.200 176.117 -0.037 0.000 0.987 5 I CA -0.584 60.644 61.300 -0.120 0.000 1.185 5 I CB 1.452 39.269 38.000 -0.305 0.000 1.341 5 I HN 0.530 nan 8.210 nan 0.000 0.455 6 K N 6.232 126.621 120.400 -0.019 0.000 2.240 6 K HA 0.558 4.878 4.320 0.000 0.000 0.271 6 K C -0.784 175.855 176.600 0.065 0.000 1.018 6 K CA -0.472 55.836 56.287 0.034 0.000 0.874 6 K CB 1.397 33.917 32.500 0.032 0.000 1.098 6 K HN 0.776 nan 8.250 nan 0.000 0.458 7 C N 0.063 119.431 119.300 0.115 0.000 3.292 7 C HA 0.540 5.000 4.460 0.000 0.000 0.369 7 C C -1.227 173.863 174.990 0.167 0.000 1.664 7 C CA -1.275 57.848 59.018 0.174 0.000 1.204 7 C CB 0.907 28.831 27.740 0.306 0.000 1.978 7 C HN 0.699 nan 8.230 nan 0.000 0.435 8 K N 0.805 121.329 120.400 0.207 0.000 2.110 8 K HA 0.805 5.126 4.320 0.000 0.000 0.263 8 K C -0.415 176.371 176.600 0.309 0.000 0.975 8 K CA 0.084 56.503 56.287 0.220 0.000 0.895 8 K CB 1.863 34.519 32.500 0.261 0.000 1.060 8 K HN 1.128 nan 8.250 nan 0.000 0.448 9 A N 0.724 123.666 122.820 0.204 0.000 2.604 9 A HA 0.654 4.974 4.320 0.000 0.000 0.295 9 A C -1.625 175.941 177.584 -0.030 0.000 1.067 9 A CA -0.827 51.335 52.037 0.209 0.000 0.683 9 A CB 1.614 20.614 19.000 0.000 0.000 1.281 9 A HN 0.664 nan 8.150 nan 0.000 0.407 10 A N 1.345 124.158 122.820 -0.012 0.000 2.391 10 A HA 0.569 4.889 4.320 0.000 0.000 0.316 10 A C -0.189 177.301 177.584 -0.157 0.000 1.381 10 A CA -0.242 51.678 52.037 -0.195 0.000 0.998 10 A CB -0.545 18.320 19.000 -0.226 0.000 1.147 10 A HN 1.210 nan 8.150 nan 0.000 0.545 11 V N 2.032 121.775 119.914 -0.284 0.000 2.546 11 V HA 0.495 4.615 4.120 0.000 0.000 0.284 11 V C 0.815 176.654 176.094 -0.426 0.000 1.050 11 V CA -0.027 61.993 62.300 -0.467 0.000 0.981 11 V CB 1.423 32.731 31.823 -0.859 0.000 0.990 11 V HN 0.939 nan 8.190 nan 0.000 0.474 12 A N 4.070 126.700 122.820 -0.315 0.000 2.582 12 A HA 0.361 4.681 4.320 0.000 0.000 0.336 12 A C 0.357 177.939 177.584 -0.003 0.000 1.445 12 A CA -0.512 51.468 52.037 -0.095 0.000 0.997 12 A CB -0.243 18.795 19.000 0.062 0.000 1.148 12 A HN 0.998 nan 8.150 nan 0.000 0.514 13 W N 1.333 122.650 121.300 0.027 0.000 2.363 13 W HA 0.019 4.680 4.660 0.000 0.000 0.296 13 W C 1.222 177.726 176.519 -0.025 0.000 1.212 13 W CA 1.400 58.754 57.345 0.016 0.000 1.260 13 W CB 0.420 29.857 29.460 -0.038 0.000 1.131 13 W HN 0.691 nan 8.180 nan 0.000 0.530 14 E N -1.103 119.097 120.200 -0.000 0.000 2.412 14 E HA 0.472 4.822 4.350 0.000 0.000 0.279 14 E C -0.974 175.071 176.600 -0.925 0.000 0.984 14 E CA -0.804 55.309 56.400 -0.479 0.000 0.788 14 E CB 1.355 30.920 29.700 -0.225 0.000 1.277 14 E HN -0.153 nan 8.360 nan 0.000 0.455 15 A N 0.794 122.725 122.820 -1.483 0.000 2.483 15 A HA 0.464 4.784 4.320 0.000 0.000 0.238 15 A C 1.158 178.488 177.584 -0.424 0.000 1.070 15 A CA 1.024 52.469 52.037 -0.986 0.000 0.770 15 A CB -0.436 18.159 19.000 -0.674 0.000 1.008 15 A HN 1.287 nan 8.150 nan 0.000 0.497 16 G N 0.469 109.116 108.800 -0.256 0.000 2.184 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 16 G C 0.224 175.040 174.900 -0.141 0.000 0.975 16 G CA 0.873 45.878 45.100 -0.159 0.000 0.642 16 G HN 0.770 nan 8.290 nan 0.000 0.536 17 K N 0.277 120.575 120.400 -0.170 0.000 2.281 17 K HA 0.638 4.959 4.320 0.000 0.000 0.242 17 K C -2.431 174.079 176.600 -0.150 0.000 0.971 17 K CA -2.117 54.093 56.287 -0.128 0.000 0.834 17 K CB 1.352 33.791 32.500 -0.101 0.000 1.181 17 K HN 0.006 nan 8.250 nan 0.000 0.435 18 P HA 0.222 nan 4.420 nan 0.000 0.273 18 P C -0.248 176.948 177.300 -0.174 0.000 1.250 18 P CA -0.433 62.559 63.100 -0.180 0.000 0.793 18 P CB 0.455 32.086 31.700 -0.115 0.000 1.011 19 L N 0.149 121.230 121.223 -0.236 0.000 2.395 19 L HA 0.348 4.688 4.340 0.000 0.000 0.269 19 L C 0.763 177.553 176.870 -0.133 0.000 1.133 19 L CA -0.061 54.660 54.840 -0.198 0.000 0.812 19 L CB 0.757 42.667 42.059 -0.248 0.000 1.125 19 L HN 0.334 nan 8.230 nan 0.000 0.452 20 S N 2.759 118.398 115.700 -0.101 0.000 2.478 20 S HA 0.478 4.948 4.470 0.000 0.000 0.312 20 S C -0.314 174.221 174.600 -0.108 0.000 1.094 20 S CA -0.807 57.374 58.200 -0.032 0.000 1.081 20 S CB 0.683 63.997 63.200 0.189 0.000 1.007 20 S HN 0.335 nan 8.310 nan 0.000 0.475 21 I N 5.343 125.831 120.570 -0.138 0.000 2.421 21 I HA 0.326 4.496 4.170 0.000 0.000 0.291 21 I C 0.575 176.654 176.117 -0.063 0.000 1.089 21 I CA 0.238 61.421 61.300 -0.195 0.000 1.354 21 I CB -0.160 37.693 38.000 -0.246 0.000 1.413 21 I HN 0.660 nan 8.210 nan 0.000 0.513 22 E N 5.237 125.413 120.200 -0.040 0.000 2.320 22 E HA 0.399 4.749 4.350 0.000 0.000 0.264 22 E C -0.479 176.150 176.600 0.047 0.000 0.923 22 E CA -0.875 55.550 56.400 0.042 0.000 0.796 22 E CB 1.917 31.672 29.700 0.092 0.000 1.262 22 E HN 0.303 nan 8.360 nan 0.000 0.428 23 E N 1.732 121.977 120.200 0.074 0.000 2.194 23 E HA 0.323 4.673 4.350 0.000 0.000 0.284 23 E C 0.153 176.801 176.600 0.081 0.000 1.035 23 E CA -0.193 56.253 56.400 0.078 0.000 0.836 23 E CB 0.659 30.403 29.700 0.073 0.000 1.070 23 E HN 0.421 nan 8.360 nan 0.000 0.401 24 I N -1.083 119.534 120.570 0.079 0.000 3.294 24 I HA 0.594 4.765 4.170 0.000 0.000 0.311 24 I C -0.650 175.527 176.117 0.100 0.000 1.111 24 I CA -1.184 60.163 61.300 0.079 0.000 0.976 24 I CB 2.060 40.084 38.000 0.040 0.000 1.260 24 I HN -0.020 nan 8.210 nan 0.000 0.474 25 E N 1.623 121.893 120.200 0.117 0.000 2.210 25 E HA 0.580 4.930 4.350 0.000 0.000 0.266 25 E C -1.368 175.327 176.600 0.157 0.000 0.883 25 E CA -0.625 55.839 56.400 0.107 0.000 0.761 25 E CB 2.454 32.201 29.700 0.079 0.000 1.156 25 E HN 0.455 nan 8.360 nan 0.000 0.412 26 V N 2.485 122.478 119.914 0.132 0.000 2.334 26 V HA 0.602 4.722 4.120 0.000 0.000 0.281 26 V C 0.194 176.303 176.094 0.025 0.000 1.016 26 V CA -0.978 61.404 62.300 0.138 0.000 0.832 26 V CB 1.210 33.157 31.823 0.207 0.000 0.999 26 V HN 0.864 nan 8.190 nan 0.000 0.439 27 A N 8.680 131.491 122.820 -0.014 0.000 2.466 27 A HA 0.551 4.871 4.320 0.000 0.000 0.238 27 A C -1.912 175.649 177.584 -0.039 0.000 1.074 27 A CA -0.810 51.210 52.037 -0.028 0.000 0.774 27 A CB -0.150 18.830 19.000 -0.035 0.000 1.015 27 A HN 0.643 nan 8.150 nan 0.000 0.498 28 P HA 0.204 nan 4.420 nan 0.000 0.272 28 P C -2.730 174.549 177.300 -0.036 0.000 1.230 28 P CA -1.252 61.827 63.100 -0.035 0.000 0.788 28 P CB -0.183 31.497 31.700 -0.033 0.000 0.949 29 P HA 0.152 nan 4.420 nan 0.000 0.271 29 P C -0.100 177.177 177.300 -0.039 0.000 1.216 29 P CA 0.284 63.364 63.100 -0.033 0.000 0.771 29 P CB 0.946 32.632 31.700 -0.023 0.000 0.864 30 K N 1.615 121.991 120.400 -0.041 0.000 2.627 30 K HA 0.536 4.856 4.320 0.000 0.000 0.269 30 K C 0.478 177.050 176.600 -0.047 0.000 1.029 30 K CA -0.824 55.440 56.287 -0.039 0.000 1.026 30 K CB 0.285 32.765 32.500 -0.032 0.000 1.350 30 K HN 0.483 nan 8.250 nan 0.000 0.506 31 A N 1.409 124.201 122.820 -0.047 0.000 2.546 31 A HA -0.027 4.293 4.320 0.000 0.000 0.243 31 A C -0.184 177.384 177.584 -0.027 0.000 1.063 31 A CA 0.364 52.346 52.037 -0.091 0.000 0.757 31 A CB -0.501 18.475 19.000 -0.040 0.000 0.991 31 A HN 0.858 nan 8.150 nan 0.000 0.503 32 H N -0.010 119.045 119.070 -0.025 0.000 2.791 32 H HA -0.125 4.431 4.556 0.000 0.000 0.302 32 H C -0.065 175.242 175.328 -0.035 0.000 1.198 32 H CA 1.634 57.666 56.048 -0.027 0.000 1.145 32 H CB -1.378 28.367 29.762 -0.028 0.000 1.385 32 H HN 0.887 nan 8.280 nan 0.000 0.409 33 E N -0.380 119.830 120.200 0.017 0.000 2.336 33 E HA 0.683 5.033 4.350 0.000 0.000 0.267 33 E C -0.352 176.245 176.600 -0.005 0.000 0.906 33 E CA -1.058 55.341 56.400 -0.001 0.000 0.781 33 E CB 3.060 32.745 29.700 -0.027 0.000 1.261 33 E HN -0.030 nan 8.360 nan 0.000 0.436 34 V N 1.643 121.558 119.914 0.003 0.000 2.577 34 V HA 0.383 4.503 4.120 0.000 0.000 0.303 34 V C -0.530 175.583 176.094 0.032 0.000 1.042 34 V CA -0.787 61.522 62.300 0.015 0.000 0.872 34 V CB 1.863 33.698 31.823 0.020 0.000 0.998 34 V HN 0.539 nan 8.190 nan 0.000 0.423 35 R N 4.222 124.749 120.500 0.044 0.000 2.265 35 R HA 0.727 5.068 4.340 0.000 0.000 0.319 35 R C -1.172 175.200 176.300 0.119 0.000 1.006 35 R CA -0.327 55.824 56.100 0.085 0.000 0.880 35 R CB 0.842 31.187 30.300 0.075 0.000 1.077 35 R HN 0.714 nan 8.270 nan 0.000 0.454 36 I N 3.643 124.298 120.570 0.141 0.000 2.474 36 I HA 0.272 4.442 4.170 0.000 0.000 0.294 36 I C -0.264 175.905 176.117 0.086 0.000 1.005 36 I CA -0.878 60.485 61.300 0.105 0.000 1.113 36 I CB 2.047 40.080 38.000 0.056 0.000 1.289 36 I HN 0.467 nan 8.210 nan 0.000 0.436 37 K N 6.806 127.202 120.400 -0.008 0.000 2.284 37 K HA 0.355 4.675 4.320 0.000 0.000 0.287 37 K C -0.612 175.834 176.600 -0.256 0.000 1.081 37 K CA -0.570 55.515 56.287 -0.336 0.000 0.910 37 K CB 0.581 32.915 32.500 -0.276 0.000 1.088 37 K HN 0.432 nan 8.250 nan 0.000 0.478 38 I N 6.584 126.977 120.570 -0.295 0.000 2.471 38 I HA -0.039 4.131 4.170 0.000 0.000 0.286 38 I C 1.276 177.257 176.117 -0.227 0.000 1.079 38 I CA -0.012 61.169 61.300 -0.199 0.000 1.398 38 I CB 0.757 38.655 38.000 -0.170 0.000 1.403 38 I HN 0.750 nan 8.210 nan 0.000 0.530 39 I N 4.446 124.925 120.570 -0.151 0.000 3.172 39 I HA 0.209 4.379 4.170 0.000 0.000 0.278 39 I C 0.928 176.978 176.117 -0.113 0.000 1.174 39 I CA 0.598 61.820 61.300 -0.130 0.000 1.445 39 I CB -0.073 37.878 38.000 -0.082 0.000 1.175 39 I HN 0.593 nan 8.210 nan 0.000 0.447 40 A N -0.354 122.414 122.820 -0.086 0.000 2.574 40 A HA 0.685 5.005 4.320 0.000 0.000 0.297 40 A C -0.517 177.049 177.584 -0.029 0.000 1.062 40 A CA -0.258 51.745 52.037 -0.057 0.000 0.686 40 A CB 2.065 21.044 19.000 -0.035 0.000 1.285 40 A HN 0.059 nan 8.150 nan 0.000 0.403 41 T N -0.607 113.954 114.554 0.012 0.000 2.843 41 T HA 0.833 5.183 4.350 0.000 0.000 0.302 41 T C -0.895 173.864 174.700 0.098 0.000 1.232 41 T CA 0.401 62.549 62.100 0.079 0.000 1.009 41 T CB 1.592 70.582 68.868 0.204 0.000 1.254 41 T HN 2.273 nan 8.240 nan 0.000 0.504 42 A N 1.323 124.213 122.820 0.116 0.000 2.532 42 A HA 0.844 5.164 4.320 0.000 0.000 0.290 42 A C -1.340 176.305 177.584 0.102 0.000 1.143 42 A CA -0.598 51.479 52.037 0.066 0.000 0.728 42 A CB 1.539 20.540 19.000 0.003 0.000 1.317 42 A HN 0.783 nan 8.150 nan 0.000 0.414 43 V N 0.123 120.027 119.914 -0.016 0.000 2.435 43 V HA 0.497 4.617 4.120 0.000 0.000 0.290 43 V C 0.063 176.104 176.094 -0.088 0.000 1.030 43 V CA -0.621 61.630 62.300 -0.083 0.000 0.881 43 V CB 0.894 32.434 31.823 -0.472 0.000 0.983 43 V HN 1.055 nan 8.190 nan 0.000 0.445 44 C N 5.314 124.579 119.300 -0.057 0.000 2.397 44 C HA 0.486 4.946 4.460 0.000 0.000 0.343 44 C C 2.154 177.171 174.990 0.045 0.000 1.188 44 C CA -0.368 58.640 59.018 -0.017 0.000 1.992 44 C CB 1.018 28.691 27.740 -0.112 0.000 2.358 44 C HN 1.082 nan 8.230 nan 0.000 0.518 45 H N 1.932 121.063 119.070 0.101 0.000 2.426 45 H HA -0.115 4.441 4.556 0.000 0.000 0.298 45 H C 1.383 176.826 175.328 0.192 0.000 1.107 45 H CA 2.277 58.398 56.048 0.122 0.000 1.298 45 H CB -1.205 28.611 29.762 0.090 0.000 1.377 45 H HN 0.728 nan 8.280 nan 0.000 0.519 46 T N 1.543 115.843 114.554 -0.423 0.000 2.788 46 T HA -0.121 4.229 4.350 0.000 0.000 0.268 46 T C 1.536 176.354 174.700 0.196 0.000 1.044 46 T CA 1.363 63.393 62.100 -0.116 0.000 1.139 46 T CB -0.183 68.506 68.868 -0.298 0.000 0.867 46 T HN 0.465 nan 8.240 nan 0.000 0.454 47 D N 1.453 122.019 120.400 0.277 0.000 2.123 47 D HA -0.065 4.575 4.640 0.000 0.000 0.196 47 D C 2.386 178.918 176.300 0.387 0.000 0.992 47 D CA 1.278 55.483 54.000 0.342 0.000 0.833 47 D CB -0.234 40.828 40.800 0.437 0.000 0.954 47 D HN 0.424 nan 8.370 nan 0.000 0.455 48 A N 0.534 123.615 122.820 0.434 0.000 1.930 48 A HA -0.210 4.111 4.320 0.000 0.000 0.217 48 A C 2.138 179.894 177.584 0.287 0.000 1.175 48 A CA 1.048 53.353 52.037 0.447 0.000 0.627 48 A CB -0.929 18.297 19.000 0.377 0.000 0.815 48 A HN 0.288 nan 8.150 nan 0.000 0.443 49 Y N 1.510 121.901 120.300 0.151 0.000 2.128 49 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 49 Y C 2.552 178.514 175.900 0.103 0.000 1.154 49 Y CA 2.263 60.431 58.100 0.113 0.000 1.149 49 Y CB -0.865 37.662 38.460 0.111 0.000 0.976 49 Y HN 0.305 nan 8.280 nan 0.000 0.505 50 T N 0.972 115.525 114.554 -0.002 0.000 2.777 50 T HA -0.161 4.189 4.350 0.000 0.000 0.266 50 T C 1.827 176.533 174.700 0.009 0.000 1.040 50 T CA 1.350 63.377 62.100 -0.123 0.000 1.141 50 T CB -0.649 68.151 68.868 -0.113 0.000 0.868 50 T HN 0.290 nan 8.240 nan 0.000 0.444 51 L N 2.132 123.387 121.223 0.053 0.000 2.131 51 L HA -0.071 4.269 4.340 0.000 0.000 0.210 51 L C 2.580 179.470 176.870 0.033 0.000 1.092 51 L CA 1.858 56.757 54.840 0.099 0.000 0.759 51 L CB -0.894 41.135 42.059 -0.050 0.000 0.903 51 L HN 0.346 nan 8.230 nan 0.000 0.435 52 S N -0.862 114.836 115.700 -0.002 0.000 2.400 52 S HA 0.005 4.475 4.470 0.000 0.000 0.232 52 S C 1.775 176.336 174.600 -0.064 0.000 1.025 52 S CA 1.034 59.211 58.200 -0.038 0.000 0.993 52 S CB -0.691 62.502 63.200 -0.010 0.000 0.808 52 S HN 0.878 nan 8.310 nan 0.000 0.478 53 G N 0.247 109.017 108.800 -0.050 0.000 2.176 53 G HA2 -0.137 3.823 3.960 0.000 0.000 0.232 53 G HA3 -0.137 3.823 3.960 0.000 0.000 0.232 53 G C 0.882 175.734 174.900 -0.080 0.000 0.986 53 G CA 0.251 45.330 45.100 -0.036 0.000 0.643 53 G HN 1.329 nan 8.290 nan 0.000 0.522 54 A N -0.212 122.509 122.820 -0.165 0.000 2.119 54 A HA 0.347 4.668 4.320 0.000 0.000 0.216 54 A C 1.072 178.492 177.584 -0.274 0.000 1.152 54 A CA 1.467 53.416 52.037 -0.147 0.000 0.708 54 A CB -0.054 18.936 19.000 -0.018 0.000 0.805 54 A HN 0.493 nan 8.150 nan 0.000 0.460 55 D N -0.179 119.899 120.400 -0.536 0.000 2.336 55 D HA 0.289 4.929 4.640 0.000 0.000 0.249 55 D C -1.775 174.464 176.300 -0.101 0.000 1.213 55 D CA -2.130 51.617 54.000 -0.422 0.000 0.870 55 D CB 1.172 41.661 40.800 -0.518 0.000 1.076 55 D HN 0.003 nan 8.370 nan 0.000 0.483 56 P HA -0.087 nan 4.420 nan 0.000 0.221 56 P C 0.614 177.924 177.300 0.016 0.000 1.145 56 P CA 0.789 63.901 63.100 0.019 0.000 0.795 56 P CB 0.393 32.117 31.700 0.041 0.000 0.775 57 E N -0.849 119.359 120.200 0.012 0.000 2.474 57 E HA 0.116 4.466 4.350 0.000 0.000 0.194 57 E C 1.235 177.824 176.600 -0.019 0.000 1.041 57 E CA 0.163 56.566 56.400 0.005 0.000 0.874 57 E CB -0.363 29.345 29.700 0.013 0.000 0.914 57 E HN 0.132 nan 8.360 nan 0.000 0.498 58 G N 0.910 109.686 108.800 -0.040 0.000 2.365 58 G HA2 0.222 4.183 3.960 0.000 0.000 0.249 58 G HA3 0.222 4.183 3.960 0.000 0.000 0.249 58 G C -0.252 174.569 174.900 -0.133 0.000 1.288 58 G CA -0.093 44.934 45.100 -0.122 0.000 0.887 58 G HN 0.101 nan 8.290 nan 0.000 0.524 59 C N 1.579 120.684 119.300 -0.325 0.000 2.634 59 C HA 0.767 5.227 4.460 0.000 0.000 0.313 59 C C -0.509 174.182 174.990 -0.499 0.000 1.198 59 C CA -0.705 58.193 59.018 -0.199 0.000 1.605 59 C CB 0.869 28.569 27.740 -0.067 0.000 2.196 59 C HN 0.650 nan 8.230 nan 0.000 0.486 60 F N 1.841 121.789 119.950 -0.003 0.000 2.593 60 F HA 0.647 5.174 4.527 0.000 0.000 0.320 60 F C -1.827 173.995 175.800 0.037 0.000 1.060 60 F CA -1.841 56.156 58.000 -0.005 0.000 0.940 60 F CB 0.930 39.928 39.000 -0.003 0.000 1.268 60 F HN 0.395 nan 8.300 nan 0.000 0.475 61 P HA 0.400 nan 4.420 nan 0.000 0.274 61 P C -1.295 175.976 177.300 -0.049 0.000 1.231 61 P CA -0.288 62.902 63.100 0.150 0.000 0.790 61 P CB 2.294 34.047 31.700 0.089 0.000 0.951 62 V N 2.089 121.910 119.914 -0.155 0.000 3.120 62 V HA 0.433 4.553 4.120 0.000 0.000 0.303 62 V C -1.289 174.645 176.094 -0.267 0.000 1.238 62 V CA -0.985 61.178 62.300 -0.229 0.000 1.008 62 V CB 2.274 33.889 31.823 -0.346 0.000 1.064 62 V HN 0.388 nan 8.190 nan 0.000 0.434 63 I N 6.187 126.597 120.570 -0.267 0.000 2.330 63 I HA 0.370 4.540 4.170 0.000 0.000 0.286 63 I C 0.166 176.184 176.117 -0.165 0.000 1.025 63 I CA -0.239 60.904 61.300 -0.262 0.000 1.197 63 I CB 1.225 38.915 38.000 -0.516 0.000 1.358 63 I HN 0.491 nan 8.210 nan 0.000 0.467 64 L N 5.162 126.293 121.223 -0.154 0.000 2.600 64 L HA 0.733 5.073 4.340 0.000 0.000 0.221 64 L C 0.682 177.161 176.870 -0.651 0.000 1.197 64 L CA -0.561 54.071 54.840 -0.346 0.000 0.838 64 L CB 0.310 42.170 42.059 -0.331 0.000 1.474 64 L HN 0.756 nan 8.230 nan 0.000 0.514 65 G N -0.082 108.243 108.800 -0.791 0.000 3.225 65 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 65 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 65 G C -0.459 174.302 174.900 -0.232 0.000 1.105 65 G CA -0.115 44.263 45.100 -1.205 0.000 0.831 65 G HN 1.063 nan 8.290 nan 0.000 0.578 66 H N 0.016 118.921 119.070 -0.275 0.000 3.540 66 H HA 0.293 4.849 4.556 0.000 0.000 0.259 66 H C -0.045 175.246 175.328 -0.061 0.000 1.197 66 H CA 0.329 56.280 56.048 -0.162 0.000 1.136 66 H CB 0.772 30.360 29.762 -0.290 0.000 1.605 66 H HN 0.545 nan 8.280 nan 0.000 0.657 67 E N 1.314 121.329 120.200 -0.308 0.000 2.101 67 E HA 0.553 4.904 4.350 0.000 0.000 0.260 67 E C -0.407 176.150 176.600 -0.072 0.000 0.897 67 E CA -0.573 55.721 56.400 -0.178 0.000 0.744 67 E CB 1.813 31.383 29.700 -0.217 0.000 1.140 67 E HN 0.552 nan 8.360 nan 0.000 0.419 68 G N 1.164 109.941 108.800 -0.037 0.000 2.684 68 G HA2 0.754 4.714 3.960 0.000 0.000 0.290 68 G HA3 0.754 4.714 3.960 0.000 0.000 0.290 68 G C -1.667 173.218 174.900 -0.024 0.000 1.425 68 G CA -0.514 44.572 45.100 -0.022 0.000 0.822 68 G HN 0.453 nan 8.290 nan 0.000 0.482 69 A N -1.086 121.716 122.820 -0.031 0.000 2.547 69 A HA 1.003 5.323 4.320 0.000 0.000 0.297 69 A C 0.040 177.600 177.584 -0.040 0.000 1.056 69 A CA 0.312 52.330 52.037 -0.031 0.000 0.688 69 A CB 1.690 20.671 19.000 -0.033 0.000 1.282 69 A HN 2.260 nan 8.150 nan 0.000 0.400 70 G N -0.107 108.672 108.800 -0.034 0.000 2.664 70 G HA2 0.633 4.593 3.960 0.000 0.000 0.303 70 G HA3 0.633 4.593 3.960 0.000 0.000 0.303 70 G C -1.593 173.292 174.900 -0.026 0.000 1.243 70 G CA -0.442 44.630 45.100 -0.046 0.000 0.826 70 G HN 0.891 nan 8.290 nan 0.000 0.498 71 I N 0.479 121.034 120.570 -0.024 0.000 2.582 71 I HA 0.369 4.540 4.170 0.000 0.000 0.292 71 I C -0.176 175.954 176.117 0.023 0.000 1.066 71 I CA -1.087 60.213 61.300 0.000 0.000 1.053 71 I CB 2.401 40.402 38.000 0.001 0.000 1.241 71 I HN 0.160 nan 8.210 nan 0.000 0.421 72 V N 5.439 125.370 119.914 0.029 0.000 2.493 72 V HA -0.039 4.081 4.120 0.000 0.000 0.292 72 V C 1.328 177.460 176.094 0.063 0.000 1.016 72 V CA 0.419 62.745 62.300 0.044 0.000 1.097 72 V CB 0.676 32.517 31.823 0.031 0.000 0.947 72 V HN 0.874 nan 8.190 nan 0.000 0.479 73 E N 3.336 123.595 120.200 0.098 0.000 2.140 73 E HA 0.017 4.367 4.350 0.000 0.000 0.191 73 E C 0.640 177.278 176.600 0.064 0.000 0.973 73 E CA 1.064 57.535 56.400 0.120 0.000 0.829 73 E CB 0.750 30.588 29.700 0.230 0.000 0.781 73 E HN 0.874 nan 8.360 nan 0.000 0.466 74 S N -0.931 114.798 115.700 0.049 0.000 2.595 74 S HA 0.480 4.950 4.470 0.000 0.000 0.270 74 S C -0.681 173.927 174.600 0.013 0.000 1.145 74 S CA -0.446 57.766 58.200 0.020 0.000 0.825 74 S CB 1.430 64.633 63.200 0.005 0.000 1.107 74 S HN 0.170 nan 8.310 nan 0.000 0.461 75 V N -0.874 119.038 119.914 -0.003 0.000 3.001 75 V HA 1.029 5.149 4.120 0.000 0.000 0.314 75 V C 0.559 176.632 176.094 -0.035 0.000 1.099 75 V CA -0.100 62.191 62.300 -0.015 0.000 0.989 75 V CB 1.139 32.952 31.823 -0.016 0.000 1.040 75 V HN 1.501 nan 8.190 nan 0.000 0.434 76 G N 1.618 110.387 108.800 -0.051 0.000 2.588 76 G HA2 0.502 4.462 3.960 0.000 0.000 0.281 76 G HA3 0.502 4.462 3.960 0.000 0.000 0.281 76 G C -0.098 174.731 174.900 -0.118 0.000 1.236 76 G CA -0.407 44.648 45.100 -0.075 0.000 0.969 76 G HN 1.158 nan 8.290 nan 0.000 0.504 77 E N -1.136 118.985 120.200 -0.132 0.000 2.398 77 E HA 0.384 4.734 4.350 0.000 0.000 0.263 77 E C 0.987 177.403 176.600 -0.307 0.000 1.046 77 E CA 0.048 56.353 56.400 -0.158 0.000 0.908 77 E CB 0.618 30.250 29.700 -0.114 0.000 0.963 77 E HN 1.292 nan 8.360 nan 0.000 0.431 78 G N 1.489 110.134 108.800 -0.258 0.000 2.241 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 78 G C 0.201 174.956 174.900 -0.242 0.000 0.998 78 G CA 0.076 44.967 45.100 -0.348 0.000 0.621 78 G HN 0.512 nan 8.290 nan 0.000 0.519 79 V N 2.443 122.238 119.914 -0.199 0.000 2.408 79 V HA 0.529 4.649 4.120 0.000 0.000 0.267 79 V C 1.418 177.495 176.094 -0.028 0.000 1.047 79 V CA 1.190 63.451 62.300 -0.065 0.000 0.937 79 V CB 1.028 32.820 31.823 -0.052 0.000 0.999 79 V HN 0.762 nan 8.190 nan 0.000 0.472 80 T N 0.635 115.191 114.554 0.004 0.000 2.954 80 T HA 0.133 4.483 4.350 0.000 0.000 0.252 80 T C 1.257 175.964 174.700 0.011 0.000 0.983 80 T CA -0.286 61.817 62.100 0.004 0.000 0.941 80 T CB 0.069 68.942 68.868 0.009 0.000 1.141 80 T HN 0.468 nan 8.240 nan 0.000 0.500 81 K N 0.779 121.190 120.400 0.019 0.000 2.365 81 K HA 0.311 4.632 4.320 0.000 0.000 0.199 81 K C 0.209 176.818 176.600 0.014 0.000 1.045 81 K CA 0.506 56.804 56.287 0.018 0.000 0.962 81 K CB -0.005 32.509 32.500 0.023 0.000 0.759 81 K HN 0.384 nan 8.250 nan 0.000 0.469 82 L N 0.904 122.135 121.223 0.013 0.000 2.354 82 L HA 0.417 4.758 4.340 0.000 0.000 0.264 82 L C -0.666 176.208 176.870 0.007 0.000 1.008 82 L CA -1.016 53.831 54.840 0.011 0.000 0.819 82 L CB 2.080 44.148 42.059 0.014 0.000 1.339 82 L HN -0.039 nan 8.230 nan 0.000 0.420 83 K N 0.732 121.138 120.400 0.009 0.000 2.548 83 K HA 0.798 5.119 4.320 0.000 0.000 0.282 83 K C -1.207 175.401 176.600 0.013 0.000 1.006 83 K CA -0.947 55.344 56.287 0.008 0.000 0.892 83 K CB 1.681 34.185 32.500 0.006 0.000 1.499 83 K HN 0.492 nan 8.250 nan 0.000 0.433 84 A N 0.242 123.071 122.820 0.014 0.000 2.546 84 A HA 0.424 4.745 4.320 0.000 0.000 0.243 84 A C 1.258 178.854 177.584 0.021 0.000 1.063 84 A CA 1.292 53.342 52.037 0.022 0.000 0.757 84 A CB -1.205 17.807 19.000 0.021 0.000 0.991 84 A HN 1.530 nan 8.150 nan 0.000 0.503 85 G N 2.001 110.816 108.800 0.025 0.000 2.254 85 G HA2 -0.189 3.772 3.960 0.000 0.000 0.225 85 G HA3 -0.189 3.772 3.960 0.000 0.000 0.225 85 G C 0.002 174.912 174.900 0.016 0.000 1.003 85 G CA 0.210 45.322 45.100 0.020 0.000 0.622 85 G HN 0.818 nan 8.290 nan 0.000 0.507 86 D N 1.913 122.322 120.400 0.015 0.000 2.443 86 D HA 0.426 5.066 4.640 0.000 0.000 0.239 86 D C 0.638 176.944 176.300 0.010 0.000 1.136 86 D CA 0.825 54.832 54.000 0.012 0.000 0.879 86 D CB 0.864 41.671 40.800 0.012 0.000 1.195 86 D HN 0.158 nan 8.370 nan 0.000 0.443 87 T N 1.443 116.002 114.554 0.008 0.000 2.780 87 T HA 0.463 4.813 4.350 0.000 0.000 0.294 87 T C 0.368 175.070 174.700 0.004 0.000 0.949 87 T CA -0.599 61.504 62.100 0.005 0.000 1.074 87 T CB 0.625 69.496 68.868 0.007 0.000 0.910 87 T HN 0.254 nan 8.240 nan 0.000 0.501 88 V N 1.041 120.955 119.914 0.001 0.000 3.182 88 V HA 0.770 4.890 4.120 0.000 0.000 0.308 88 V C -1.160 174.931 176.094 -0.005 0.000 1.240 88 V CA -1.271 61.029 62.300 0.000 0.000 1.063 88 V CB 2.103 33.928 31.823 0.004 0.000 1.076 88 V HN 0.787 nan 8.190 nan 0.000 0.446 89 I N 1.546 122.113 120.570 -0.005 0.000 2.512 89 I HA 0.503 4.673 4.170 0.000 0.000 0.287 89 I C -2.776 173.336 176.117 -0.009 0.000 1.069 89 I CA -1.969 59.327 61.300 -0.007 0.000 1.056 89 I CB 2.863 40.860 38.000 -0.004 0.000 1.229 89 I HN 0.508 nan 8.210 nan 0.000 0.429 90 P HA 0.249 nan 4.420 nan 0.000 0.271 90 P C -1.144 176.137 177.300 -0.032 0.000 1.216 90 P CA -0.038 63.059 63.100 -0.005 0.000 0.776 90 P CB 0.538 32.248 31.700 0.017 0.000 0.881 91 L N 3.352 124.532 121.223 -0.071 0.000 2.349 91 L HA 0.373 4.713 4.340 0.000 0.000 0.278 91 L C 1.043 177.805 176.870 -0.181 0.000 0.996 91 L CA -0.743 53.980 54.840 -0.196 0.000 0.825 91 L CB 1.359 43.282 42.059 -0.227 0.000 1.243 91 L HN 0.493 nan 8.230 nan 0.000 0.412 92 Y N 1.914 122.041 120.300 -0.289 0.000 2.519 92 Y HA 0.289 4.839 4.550 0.000 0.000 0.287 92 Y C 0.594 176.333 175.900 -0.268 0.000 1.128 92 Y CA -0.172 57.770 58.100 -0.263 0.000 1.282 92 Y CB 0.168 38.461 38.460 -0.279 0.000 1.027 92 Y HN 0.211 nan 8.280 nan 0.000 0.551 93 I N 5.274 125.415 120.570 -0.715 0.000 2.337 93 I HA 0.313 4.484 4.170 0.000 0.000 0.285 93 I C -2.445 173.486 176.117 -0.311 0.000 1.041 93 I CA -3.076 57.932 61.300 -0.486 0.000 1.199 93 I CB 0.816 38.470 38.000 -0.576 0.000 1.370 93 I HN 0.037 nan 8.210 nan 0.000 0.470 94 P HA 0.198 nan 4.420 nan 0.000 0.289 94 P C -0.862 176.395 177.300 -0.071 0.000 1.299 94 P CA -0.475 62.554 63.100 -0.118 0.000 0.766 94 P CB 1.458 33.100 31.700 -0.095 0.000 1.226 95 Q N -0.388 119.388 119.800 -0.040 0.000 3.258 95 Q HA 0.221 4.561 4.340 0.000 0.000 0.214 95 Q C 0.707 176.702 176.000 -0.007 0.000 0.873 95 Q CA -0.415 55.384 55.803 -0.007 0.000 0.752 95 Q CB 0.070 28.818 28.738 0.017 0.000 1.396 95 Q HN 0.601 nan 8.270 nan 0.000 0.463 96 C N 0.371 119.664 119.300 -0.013 0.000 2.448 96 C HA 0.316 4.776 4.460 0.000 0.000 0.280 96 C C 1.661 176.648 174.990 -0.005 0.000 1.398 96 C CA 0.906 59.913 59.018 -0.019 0.000 1.774 96 C CB -1.071 26.652 27.740 -0.028 0.000 1.888 96 C HN 1.049 nan 8.230 nan 0.000 0.519 97 G N 0.608 109.415 108.800 0.012 0.000 2.168 97 G HA2 -0.269 3.692 3.960 0.000 0.000 0.263 97 G HA3 -0.269 3.692 3.960 0.000 0.000 0.263 97 G C 0.585 175.494 174.900 0.015 0.000 0.977 97 G CA 0.853 45.964 45.100 0.018 0.000 0.659 97 G HN 0.724 nan 8.290 nan 0.000 0.533 98 E N -1.135 119.072 120.200 0.013 0.000 2.508 98 E HA 0.163 4.513 4.350 0.000 0.000 0.217 98 E C 1.745 178.358 176.600 0.023 0.000 0.896 98 E CA 0.219 56.625 56.400 0.010 0.000 1.118 98 E CB 0.417 30.114 29.700 -0.006 0.000 1.133 98 E HN 0.775 nan 8.360 nan 0.000 0.526 99 C N 1.689 121.015 119.300 0.044 0.000 2.563 99 C HA 0.259 4.719 4.460 0.000 0.000 0.358 99 C C 2.005 177.049 174.990 0.090 0.000 1.336 99 C CA -0.494 58.571 59.018 0.079 0.000 2.454 99 C CB 0.996 28.807 27.740 0.118 0.000 2.448 99 C HN 0.405 nan 8.230 nan 0.000 0.670 100 K N 0.131 120.584 120.400 0.088 0.000 2.211 100 K HA -0.129 4.191 4.320 0.000 0.000 0.204 100 K C 1.297 177.847 176.600 -0.083 0.000 1.047 100 K CA 1.894 58.165 56.287 -0.026 0.000 0.935 100 K CB -0.451 31.985 32.500 -0.107 0.000 0.728 100 K HN 0.698 nan 8.250 nan 0.000 0.452 101 F N 1.542 121.487 119.950 -0.009 0.000 2.128 101 F HA -0.055 4.472 4.527 0.000 0.000 0.295 101 F C 2.545 178.343 175.800 -0.003 0.000 1.100 101 F CA 0.546 58.542 58.000 -0.007 0.000 1.260 101 F CB -0.645 38.351 39.000 -0.008 0.000 1.009 101 F HN 0.078 nan 8.300 nan 0.000 0.476 102 C N 0.201 119.613 119.300 0.186 0.000 2.422 102 C HA -0.120 4.340 4.460 0.000 0.000 0.279 102 C C 2.713 177.738 174.990 0.059 0.000 1.305 102 C CA 0.706 59.785 59.018 0.102 0.000 1.757 102 C CB -1.298 26.485 27.740 0.072 0.000 1.962 102 C HN 0.401 nan 8.230 nan 0.000 0.499 103 L N 0.591 121.837 121.223 0.037 0.000 2.478 103 L HA 0.037 4.378 4.340 0.000 0.000 0.223 103 L C 0.931 177.796 176.870 -0.009 0.000 1.140 103 L CA 0.486 55.331 54.840 0.009 0.000 0.842 103 L CB -0.494 41.563 42.059 -0.004 0.000 0.953 103 L HN 0.401 nan 8.230 nan 0.000 0.452 104 N N 1.092 119.781 118.700 -0.019 0.000 2.426 104 N HA 0.132 4.872 4.740 0.000 0.000 0.257 104 N C -1.759 173.746 175.510 -0.008 0.000 1.002 104 N CA -1.753 51.273 53.050 -0.039 0.000 0.942 104 N CB 1.757 40.182 38.487 -0.103 0.000 1.112 104 N HN -0.122 nan 8.380 nan 0.000 0.499 105 P HA -0.084 nan 4.420 nan 0.000 0.228 105 P C 0.303 177.601 177.300 -0.002 0.000 1.151 105 P CA 1.015 64.117 63.100 0.002 0.000 0.770 105 P CB 0.445 32.144 31.700 -0.002 0.000 0.786 106 K N -0.968 119.426 120.400 -0.010 0.000 2.444 106 K HA 0.105 4.425 4.320 0.000 0.000 0.193 106 K C 0.920 177.525 176.600 0.008 0.000 1.024 106 K CA 0.366 56.647 56.287 -0.011 0.000 1.077 106 K CB 0.233 32.721 32.500 -0.020 0.000 0.833 106 K HN 0.115 nan 8.250 nan 0.000 0.517 107 T N 0.104 114.679 114.554 0.036 0.000 2.843 107 T HA 0.174 4.524 4.350 0.000 0.000 0.302 107 T C -0.880 173.884 174.700 0.106 0.000 1.232 107 T CA -0.870 61.282 62.100 0.087 0.000 1.009 107 T CB 1.174 70.147 68.868 0.176 0.000 1.254 107 T HN 0.179 nan 8.240 nan 0.000 0.504 108 N N 2.333 121.100 118.700 0.113 0.000 2.170 108 N HA 0.130 4.870 4.740 0.000 0.000 0.222 108 N C 0.066 175.629 175.510 0.087 0.000 1.218 108 N CA -0.207 52.909 53.050 0.111 0.000 0.889 108 N CB -0.098 38.463 38.487 0.124 0.000 1.083 108 N HN 0.519 nan 8.380 nan 0.000 0.520 109 L N 1.840 123.120 121.223 0.095 0.000 2.391 109 L HA 0.183 4.524 4.340 0.000 0.000 0.249 109 L C 0.541 177.295 176.870 -0.193 0.000 1.308 109 L CA -0.593 54.214 54.840 -0.055 0.000 1.209 109 L CB -0.593 41.401 42.059 -0.108 0.000 1.401 109 L HN 0.178 nan 8.230 nan 0.000 0.416 110 C N 2.464 121.713 119.300 -0.086 0.000 2.596 110 C HA -0.005 4.455 4.460 0.000 0.000 0.414 110 C C 1.642 176.508 174.990 -0.207 0.000 1.396 110 C CA -0.216 58.754 59.018 -0.080 0.000 1.698 110 C CB 0.197 27.913 27.740 -0.041 0.000 2.572 110 C HN 0.696 nan 8.230 nan 0.000 0.604 111 Q N 3.320 122.987 119.800 -0.222 0.000 2.247 111 Q HA 0.026 4.366 4.340 0.000 0.000 0.211 111 Q C 1.757 177.688 176.000 -0.114 0.000 0.861 111 Q CA -0.016 55.643 55.803 -0.239 0.000 0.949 111 Q CB -0.114 28.428 28.738 -0.326 0.000 1.115 111 Q HN 0.837 nan 8.270 nan 0.000 0.507 112 K N 2.326 122.684 120.400 -0.072 0.000 2.089 112 K HA -0.150 4.170 4.320 0.000 0.000 0.210 112 K C 1.641 178.202 176.600 -0.065 0.000 1.048 112 K CA 1.541 57.795 56.287 -0.054 0.000 0.926 112 K CB -0.105 32.366 32.500 -0.048 0.000 0.714 112 K HN 0.432 nan 8.250 nan 0.000 0.448 113 I N -2.583 117.940 120.570 -0.079 0.000 3.966 113 I HA 0.230 4.400 4.170 0.000 0.000 0.324 113 I C 1.195 177.260 176.117 -0.086 0.000 1.517 113 I CA -0.527 60.726 61.300 -0.079 0.000 1.117 113 I CB 0.334 38.285 38.000 -0.082 0.000 1.190 113 I HN -0.034 nan 8.210 nan 0.000 0.466 114 R N 1.123 121.565 120.500 -0.096 0.000 2.105 114 R HA -0.063 4.277 4.340 0.000 0.000 0.239 114 R C 1.414 177.667 176.300 -0.079 0.000 1.135 114 R CA 1.672 57.713 56.100 -0.099 0.000 0.967 114 R CB -1.121 29.105 30.300 -0.122 0.000 0.861 114 R HN 0.336 nan 8.270 nan 0.000 0.442 115 V N 2.154 122.028 119.914 -0.067 0.000 2.261 115 V HA -0.266 3.854 4.120 0.000 0.000 0.246 115 V C 2.724 178.788 176.094 -0.049 0.000 1.047 115 V CA 2.488 64.757 62.300 -0.051 0.000 1.015 115 V CB -0.845 30.954 31.823 -0.041 0.000 0.642 115 V HN 0.702 nan 8.190 nan 0.000 0.446 116 T N -1.580 112.941 114.554 -0.055 0.000 2.821 116 T HA -0.303 4.048 4.350 0.000 0.000 0.267 116 T C 1.833 176.495 174.700 -0.063 0.000 1.046 116 T CA 1.729 63.795 62.100 -0.056 0.000 1.139 116 T CB -0.399 68.428 68.868 -0.068 0.000 0.871 116 T HN 0.511 nan 8.240 nan 0.000 0.454 117 Q N 1.419 121.173 119.800 -0.076 0.000 2.124 117 Q HA -0.018 4.323 4.340 0.000 0.000 0.202 117 Q C 2.553 178.511 176.000 -0.069 0.000 0.977 117 Q CA 1.652 57.406 55.803 -0.081 0.000 0.850 117 Q CB -0.802 27.879 28.738 -0.095 0.000 0.901 117 Q HN 0.666 nan 8.270 nan 0.000 0.429 118 G N 0.381 109.142 108.800 -0.065 0.000 2.470 118 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 118 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 118 G C 1.059 175.940 174.900 -0.032 0.000 1.121 118 G CA 0.526 45.592 45.100 -0.056 0.000 0.766 118 G HN 0.281 nan 8.290 nan 0.000 0.553 119 K N -0.189 120.198 120.400 -0.023 0.000 2.374 119 K HA 0.285 4.605 4.320 0.000 0.000 0.196 119 K C 1.358 177.969 176.600 0.018 0.000 1.023 119 K CA 0.299 56.584 56.287 -0.005 0.000 1.103 119 K CB 0.502 32.999 32.500 -0.005 0.000 0.848 119 K HN 0.239 nan 8.250 nan 0.000 0.528 120 G N 1.914 110.730 108.800 0.027 0.000 2.198 120 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 120 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 120 G C -0.189 174.791 174.900 0.134 0.000 1.042 120 G CA 0.122 45.283 45.100 0.101 0.000 0.791 120 G HN 0.166 nan 8.290 nan 0.000 0.502 121 L N -0.898 120.330 121.223 0.008 0.000 2.309 121 L HA 0.714 5.054 4.340 0.000 0.000 0.261 121 L C 0.830 177.561 176.870 -0.232 0.000 1.021 121 L CA -1.620 53.180 54.840 -0.066 0.000 0.823 121 L CB 1.341 43.383 42.059 -0.029 0.000 1.366 121 L HN -0.024 nan 8.230 nan 0.000 0.423 122 M N 1.006 120.420 119.600 -0.310 0.000 2.114 122 M HA 0.206 4.686 4.480 0.000 0.000 0.293 122 M C -1.485 174.724 176.300 -0.153 0.000 1.201 122 M CA -1.992 53.133 55.300 -0.292 0.000 1.107 122 M CB -0.062 32.378 32.600 -0.267 0.000 1.405 122 M HN 0.229 nan 8.290 nan 0.000 0.486 123 P HA -0.164 nan 4.420 nan 0.000 0.218 123 P C 0.438 177.703 177.300 -0.058 0.000 1.146 123 P CA 1.282 64.335 63.100 -0.078 0.000 0.813 123 P CB -0.054 31.607 31.700 -0.065 0.000 0.778 124 D N -1.644 118.723 120.400 -0.055 0.000 2.336 124 D HA 0.055 4.695 4.640 0.000 0.000 0.229 124 D C 1.301 177.581 176.300 -0.034 0.000 1.061 124 D CA 0.525 54.503 54.000 -0.036 0.000 0.875 124 D CB -0.986 39.797 40.800 -0.028 0.000 0.904 124 D HN 0.194 nan 8.370 nan 0.000 0.525 125 G N 0.072 108.847 108.800 -0.043 0.000 2.143 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 125 G C 0.338 175.227 174.900 -0.018 0.000 0.981 125 G CA 0.625 45.707 45.100 -0.029 0.000 0.665 125 G HN 0.876 nan 8.290 nan 0.000 0.528 126 T N -2.799 111.739 114.554 -0.027 0.000 2.901 126 T HA 0.773 5.123 4.350 0.000 0.000 0.293 126 T C -0.227 174.475 174.700 0.003 0.000 1.084 126 T CA 0.282 62.380 62.100 -0.003 0.000 1.008 126 T CB 2.188 71.054 68.868 -0.003 0.000 1.170 126 T HN 1.116 nan 8.240 nan 0.000 0.509 127 S N -0.529 115.211 115.700 0.066 0.000 2.565 127 S HA 0.450 4.921 4.470 0.000 0.000 0.290 127 S C 0.753 175.400 174.600 0.077 0.000 1.150 127 S CA -0.930 57.372 58.200 0.170 0.000 1.058 127 S CB 0.785 64.113 63.200 0.214 0.000 1.032 127 S HN 0.660 nan 8.310 nan 0.000 0.510 128 R N 1.805 122.330 120.500 0.041 0.000 2.334 128 R HA 0.195 4.536 4.340 0.000 0.000 0.216 128 R C -0.830 175.297 176.300 -0.288 0.000 0.905 128 R CA 0.233 56.213 56.100 -0.201 0.000 1.064 128 R CB -0.338 29.779 30.300 -0.305 0.000 1.046 128 R HN 0.488 nan 8.270 nan 0.000 0.508 129 F N 0.804 120.738 119.950 -0.026 0.000 2.443 129 F HA 0.378 4.905 4.527 0.000 0.000 0.335 129 F C 0.842 176.626 175.800 -0.027 0.000 1.104 129 F CA -0.923 57.035 58.000 -0.071 0.000 1.013 129 F CB 1.709 40.598 39.000 -0.186 0.000 1.136 129 F HN -0.193 nan 8.300 nan 0.000 0.470 130 T N -1.001 113.674 114.554 0.202 0.000 2.900 130 T HA 0.627 4.977 4.350 0.000 0.000 0.303 130 T C -1.470 173.299 174.700 0.114 0.000 1.142 130 T CA -0.903 61.276 62.100 0.132 0.000 1.007 130 T CB 1.455 70.386 68.868 0.106 0.000 1.156 130 T HN 0.883 nan 8.240 nan 0.000 0.490 131 C N 3.018 122.396 119.300 0.130 0.000 2.705 131 C HA 0.621 5.081 4.460 0.000 0.000 0.369 131 C C -0.342 174.799 174.990 0.252 0.000 1.069 131 C CA -0.519 58.598 59.018 0.166 0.000 1.260 131 C CB -0.605 27.200 27.740 0.108 0.000 1.764 131 C HN 1.192 nan 8.230 nan 0.000 0.469 132 K N 4.356 124.865 120.400 0.182 0.000 3.148 132 K HA -0.184 4.137 4.320 0.000 0.000 0.267 132 K C 1.032 177.701 176.600 0.116 0.000 0.996 132 K CA 1.119 57.490 56.287 0.140 0.000 0.737 132 K CB -1.581 31.007 32.500 0.146 0.000 1.308 132 K HN 2.009 nan 8.250 nan 0.000 0.470 133 G N -0.322 108.541 108.800 0.104 0.000 2.184 133 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 133 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 133 G C -0.106 174.855 174.900 0.101 0.000 0.975 133 G CA 0.975 46.126 45.100 0.084 0.000 0.642 133 G HN 0.377 nan 8.290 nan 0.000 0.536 134 K N 0.520 121.009 120.400 0.148 0.000 2.259 134 K HA 0.550 4.870 4.320 0.000 0.000 0.249 134 K C -0.190 176.499 176.600 0.148 0.000 0.942 134 K CA -0.613 55.772 56.287 0.163 0.000 0.816 134 K CB 1.558 34.207 32.500 0.248 0.000 1.155 134 K HN 0.059 nan 8.250 nan 0.000 0.428 135 T N 2.882 117.510 114.554 0.123 0.000 2.870 135 T HA 0.214 4.564 4.350 0.000 0.000 0.300 135 T C 0.204 174.967 174.700 0.104 0.000 0.989 135 T CA -0.224 61.941 62.100 0.110 0.000 1.139 135 T CB 0.171 69.095 68.868 0.095 0.000 0.920 135 T HN 0.231 nan 8.240 nan 0.000 0.537 136 I N 3.885 124.512 120.570 0.095 0.000 2.404 136 I HA 0.351 4.521 4.170 0.000 0.000 0.293 136 I C 0.386 176.558 176.117 0.093 0.000 0.992 136 I CA -0.902 60.413 61.300 0.026 0.000 1.149 136 I CB 1.237 39.182 38.000 -0.092 0.000 1.315 136 I HN 0.502 nan 8.210 nan 0.000 0.446 137 L N 5.319 126.572 121.223 0.050 0.000 2.453 137 L HA 0.249 4.589 4.340 0.000 0.000 0.261 137 L C 0.877 177.835 176.870 0.147 0.000 1.179 137 L CA -0.397 54.511 54.840 0.112 0.000 0.813 137 L CB 0.316 42.405 42.059 0.049 0.000 1.110 137 L HN 0.479 nan 8.230 nan 0.000 0.466 138 H N 0.363 119.555 119.070 0.203 0.000 2.509 138 H HA 0.225 4.782 4.556 0.000 0.000 0.359 138 H C -1.334 174.098 175.328 0.173 0.000 1.253 138 H CA -0.138 56.066 56.048 0.260 0.000 1.373 138 H CB 1.765 31.630 29.762 0.171 0.000 1.555 138 H HN 0.402 nan 8.280 nan 0.000 0.586 139 Y N 0.516 120.881 120.300 0.109 0.000 2.386 139 Y HA 0.146 4.696 4.550 0.000 0.000 0.334 139 Y C 0.189 176.063 175.900 -0.045 0.000 1.002 139 Y CA -0.948 57.131 58.100 -0.035 0.000 1.068 139 Y CB 0.758 39.145 38.460 -0.121 0.000 1.203 139 Y HN 0.783 nan 8.280 nan 0.000 0.443 140 M N 4.930 124.191 119.600 -0.564 0.000 2.545 140 M HA -0.308 4.172 4.480 0.000 0.000 0.192 140 M C 1.181 177.373 176.300 -0.181 0.000 0.512 140 M CA 1.584 56.577 55.300 -0.511 0.000 0.508 140 M CB -1.690 30.385 32.600 -0.876 0.000 1.844 140 M HN 1.294 nan 8.290 nan 0.000 0.756 141 G N -0.823 107.929 108.800 -0.080 0.000 2.175 141 G HA2 -0.401 3.559 3.960 0.000 0.000 0.265 141 G HA3 -0.401 3.559 3.960 0.000 0.000 0.265 141 G C 0.574 175.498 174.900 0.039 0.000 0.979 141 G CA 1.832 46.917 45.100 -0.025 0.000 0.663 141 G HN 0.844 nan 8.290 nan 0.000 0.533 142 T N -4.474 110.119 114.554 0.065 0.000 3.098 142 T HA 0.435 4.785 4.350 0.000 0.000 0.246 142 T C 1.277 176.065 174.700 0.148 0.000 0.983 142 T CA 1.166 63.322 62.100 0.092 0.000 1.094 142 T CB 0.114 69.017 68.868 0.057 0.000 1.035 142 T HN 1.258 nan 8.240 nan 0.000 0.456 143 S N 2.275 118.057 115.700 0.136 0.000 3.405 143 S HA -0.159 4.311 4.470 0.000 0.000 0.373 143 S C 1.102 175.719 174.600 0.027 0.000 0.939 143 S CA 0.782 59.036 58.200 0.089 0.000 1.295 143 S CB -1.850 61.471 63.200 0.202 0.000 0.919 143 S HN 1.023 nan 8.310 nan 0.000 0.535 144 T N -2.412 112.097 114.554 -0.074 0.000 3.118 144 T HA 0.107 4.457 4.350 0.000 0.000 0.260 144 T C 0.558 175.331 174.700 0.121 0.000 1.139 144 T CA 0.263 62.349 62.100 -0.023 0.000 1.085 144 T CB -0.271 68.567 68.868 -0.051 0.000 0.934 144 T HN 0.358 nan 8.240 nan 0.000 0.518 145 F N 2.878 122.864 119.950 0.059 0.000 2.783 145 F HA 0.650 5.178 4.527 0.000 0.000 0.338 145 F C 0.839 176.736 175.800 0.162 0.000 1.178 145 F CA -1.476 56.610 58.000 0.143 0.000 1.343 145 F CB -1.321 37.778 39.000 0.165 0.000 1.496 145 F HN 0.186 nan 8.300 nan 0.000 0.583 146 S N -0.784 115.015 115.700 0.166 0.000 2.537 146 S HA 0.303 4.773 4.470 0.000 0.000 0.271 146 S C 0.791 175.325 174.600 -0.110 0.000 1.148 146 S CA -0.589 57.664 58.200 0.088 0.000 0.868 146 S CB 1.159 64.361 63.200 0.002 0.000 1.115 146 S HN 0.365 nan 8.310 nan 0.000 0.461 147 E N 0.973 121.118 120.200 -0.091 0.000 2.204 147 E HA -0.042 4.308 4.350 0.000 0.000 0.195 147 E C -0.681 175.650 176.600 -0.447 0.000 0.990 147 E CA 1.225 57.464 56.400 -0.268 0.000 0.821 147 E CB 0.102 29.762 29.700 -0.067 0.000 0.750 147 E HN 0.578 nan 8.360 nan 0.000 0.477 148 Y N -1.126 119.204 120.300 0.051 0.000 2.433 148 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 148 Y C -0.027 175.994 175.900 0.202 0.000 1.026 148 Y CA -0.700 57.458 58.100 0.096 0.000 1.037 148 Y CB 2.433 40.950 38.460 0.095 0.000 1.245 148 Y HN -0.303 nan 8.280 nan 0.000 0.443 149 T N 1.905 116.656 114.554 0.328 0.000 2.901 149 T HA 0.810 5.160 4.350 0.000 0.000 0.293 149 T C -1.788 173.057 174.700 0.241 0.000 1.084 149 T CA -0.554 61.787 62.100 0.401 0.000 1.008 149 T CB 1.229 70.296 68.868 0.332 0.000 1.170 149 T HN 0.342 nan 8.240 nan 0.000 0.509 150 V N 3.634 123.649 119.914 0.167 0.000 2.540 150 V HA 0.771 4.891 4.120 0.000 0.000 0.302 150 V C -0.061 176.077 176.094 0.074 0.000 1.035 150 V CA -0.600 61.740 62.300 0.067 0.000 0.873 150 V CB 1.358 33.158 31.823 -0.037 0.000 0.992 150 V HN 0.882 nan 8.190 nan 0.000 0.428 151 V N 1.724 121.656 119.914 0.029 0.000 3.102 151 V HA 1.019 5.140 4.120 0.000 0.000 0.312 151 V C 0.173 176.248 176.094 -0.033 0.000 1.135 151 V CA -0.964 61.334 62.300 -0.004 0.000 1.022 151 V CB 1.840 33.676 31.823 0.021 0.000 1.056 151 V HN 1.135 nan 8.190 nan 0.000 0.436 152 A N 1.550 124.339 122.820 -0.052 0.000 2.445 152 A HA 0.402 4.723 4.320 0.000 0.000 0.242 152 A C 1.046 178.624 177.584 -0.010 0.000 1.075 152 A CA 0.424 52.438 52.037 -0.038 0.000 0.777 152 A CB 0.014 18.980 19.000 -0.057 0.000 1.013 152 A HN 1.276 nan 8.150 nan 0.000 0.493 153 D N 1.262 121.674 120.400 0.021 0.000 2.351 153 D HA -0.195 4.445 4.640 0.000 0.000 0.216 153 D C 1.074 177.383 176.300 0.014 0.000 0.968 153 D CA 1.476 55.496 54.000 0.034 0.000 0.899 153 D CB -0.488 40.365 40.800 0.088 0.000 0.907 153 D HN 0.670 nan 8.370 nan 0.000 0.514 154 I N -3.204 117.361 120.570 -0.009 0.000 3.793 154 I HA 0.199 4.369 4.170 0.000 0.000 0.315 154 I C 0.414 176.509 176.117 -0.036 0.000 1.275 154 I CA -0.222 61.064 61.300 -0.023 0.000 1.214 154 I CB 0.092 38.070 38.000 -0.038 0.000 1.018 154 I HN -0.227 nan 8.210 nan 0.000 0.439 155 S N 1.214 116.892 115.700 -0.038 0.000 2.537 155 S HA 0.418 4.888 4.470 0.000 0.000 0.246 155 S C 0.036 174.612 174.600 -0.039 0.000 1.036 155 S CA -0.331 57.837 58.200 -0.054 0.000 1.041 155 S CB 0.291 63.458 63.200 -0.054 0.000 0.799 155 S HN 0.208 nan 8.310 nan 0.000 0.456 156 V N 1.532 121.431 119.914 -0.025 0.000 2.638 156 V HA 0.762 4.883 4.120 0.000 0.000 0.306 156 V C -0.422 175.667 176.094 -0.008 0.000 1.052 156 V CA -0.997 61.296 62.300 -0.012 0.000 0.885 156 V CB 1.641 33.465 31.823 0.001 0.000 0.999 156 V HN 0.336 nan 8.190 nan 0.000 0.424 157 A N 3.972 126.788 122.820 -0.007 0.000 2.287 157 A HA 0.678 4.998 4.320 0.000 0.000 0.317 157 A C -0.270 177.315 177.584 0.002 0.000 1.220 157 A CA -0.630 51.407 52.037 0.000 0.000 0.835 157 A CB 0.778 19.780 19.000 0.003 0.000 1.180 157 A HN 0.800 nan 8.150 nan 0.000 0.500 158 K N 3.724 124.126 120.400 0.004 0.000 2.276 158 K HA 0.539 4.859 4.320 0.000 0.000 0.285 158 K C -0.321 176.281 176.600 0.004 0.000 1.062 158 K CA -0.279 56.011 56.287 0.005 0.000 0.918 158 K CB 0.282 32.786 32.500 0.007 0.000 1.055 158 K HN 0.757 nan 8.250 nan 0.000 0.477 159 I N -0.613 119.959 120.570 0.004 0.000 3.237 159 I HA 0.400 4.570 4.170 0.000 0.000 0.308 159 I C -0.255 175.867 176.117 0.009 0.000 1.093 159 I CA -1.137 60.166 61.300 0.005 0.000 1.001 159 I CB 1.331 39.334 38.000 0.004 0.000 1.245 159 I HN 0.472 nan 8.210 nan 0.000 0.485 160 D N 3.840 124.248 120.400 0.013 0.000 2.502 160 D HA 0.037 4.677 4.640 0.000 0.000 0.249 160 D C -1.486 174.824 176.300 0.016 0.000 1.188 160 D CA -1.398 52.610 54.000 0.014 0.000 0.890 160 D CB 1.088 41.899 40.800 0.019 0.000 1.140 160 D HN 0.377 nan 8.370 nan 0.000 0.505 161 P HA -0.100 nan 4.420 nan 0.000 0.228 161 P C 1.366 178.674 177.300 0.013 0.000 1.151 161 P CA 0.567 63.674 63.100 0.011 0.000 0.770 161 P CB 0.348 32.053 31.700 0.008 0.000 0.786 162 L N -1.230 120.002 121.223 0.014 0.000 2.585 162 L HA 0.238 4.578 4.340 0.000 0.000 0.226 162 L C 1.237 178.126 176.870 0.032 0.000 1.113 162 L CA -0.363 54.486 54.840 0.015 0.000 0.876 162 L CB -0.276 41.785 42.059 0.004 0.000 1.072 162 L HN -0.151 nan 8.230 nan 0.000 0.468 163 A N 1.901 124.750 122.820 0.047 0.000 2.520 163 A HA 0.252 4.572 4.320 0.000 0.000 0.245 163 A C -2.097 175.537 177.584 0.083 0.000 1.072 163 A CA -0.800 51.293 52.037 0.093 0.000 0.761 163 A CB -0.522 18.535 19.000 0.094 0.000 1.004 163 A HN -0.025 nan 8.150 nan 0.000 0.499 164 P HA 0.146 nan 4.420 nan 0.000 0.279 164 P C 0.653 177.977 177.300 0.040 0.000 1.318 164 P CA -0.117 63.032 63.100 0.081 0.000 0.819 164 P CB 0.609 32.380 31.700 0.120 0.000 0.927 165 L N 2.378 123.609 121.223 0.013 0.000 2.191 165 L HA -0.155 4.186 4.340 0.000 0.000 0.212 165 L C 1.823 178.679 176.870 -0.023 0.000 1.103 165 L CA 1.443 56.275 54.840 -0.012 0.000 0.769 165 L CB -0.809 41.239 42.059 -0.018 0.000 0.908 165 L HN 0.358 nan 8.230 nan 0.000 0.438 166 D N -0.518 119.875 120.400 -0.011 0.000 2.378 166 D HA -0.127 4.513 4.640 0.000 0.000 0.227 166 D C 1.517 177.807 176.300 -0.017 0.000 1.012 166 D CA 0.719 54.713 54.000 -0.010 0.000 0.905 166 D CB 0.248 41.051 40.800 0.004 0.000 0.895 166 D HN 0.225 nan 8.370 nan 0.000 0.532 167 K N -0.316 120.058 120.400 -0.043 0.000 2.410 167 K HA 0.094 4.414 4.320 0.000 0.000 0.204 167 K C 1.917 178.395 176.600 -0.202 0.000 1.268 167 K CA 0.818 57.042 56.287 -0.106 0.000 0.896 167 K CB -0.017 32.417 32.500 -0.109 0.000 1.401 167 K HN 0.040 nan 8.250 nan 0.000 0.479 168 V N 0.437 120.227 119.914 -0.206 0.000 3.241 168 V HA -0.179 3.941 4.120 0.000 0.000 0.269 168 V C 2.009 178.024 176.094 -0.131 0.000 1.151 168 V CA 1.351 63.521 62.300 -0.217 0.000 1.158 168 V CB -1.760 29.981 31.823 -0.135 0.000 0.764 168 V HN 0.418 nan 8.190 nan 0.000 0.508 169 C N -0.335 118.909 119.300 -0.093 0.000 2.419 169 C HA -0.011 4.449 4.460 0.000 0.000 0.281 169 C C 2.396 177.341 174.990 -0.075 0.000 1.336 169 C CA 0.461 59.441 59.018 -0.063 0.000 1.770 169 C CB -1.867 25.847 27.740 -0.044 0.000 1.929 169 C HN 0.570 nan 8.230 nan 0.000 0.509 170 L N 0.403 121.560 121.223 -0.111 0.000 2.362 170 L HA -0.010 4.331 4.340 0.000 0.000 0.219 170 L C 2.544 179.328 176.870 -0.143 0.000 1.134 170 L CA 1.005 55.763 54.840 -0.137 0.000 0.807 170 L CB -0.494 41.456 42.059 -0.182 0.000 0.927 170 L HN 0.390 nan 8.230 nan 0.000 0.447 171 L N -0.361 120.784 121.223 -0.130 0.000 2.610 171 L HA -0.004 4.336 4.340 0.000 0.000 0.232 171 L C 2.387 179.305 176.870 0.081 0.000 1.149 171 L CA 0.344 55.131 54.840 -0.089 0.000 0.872 171 L CB -0.612 41.371 42.059 -0.127 0.000 0.992 171 L HN 0.250 nan 8.230 nan 0.000 0.447 172 G N -1.462 107.382 108.800 0.073 0.000 2.509 172 G HA2 -0.182 3.779 3.960 0.000 0.000 0.218 172 G HA3 -0.182 3.779 3.960 0.000 0.000 0.218 172 G C 1.165 176.279 174.900 0.357 0.000 1.124 172 G CA 0.926 46.117 45.100 0.152 0.000 0.776 172 G HN 0.487 nan 8.290 nan 0.000 0.547 173 C N -2.730 116.768 119.300 0.330 0.000 3.301 173 C HA 0.455 4.916 4.460 0.000 0.000 0.172 173 C C 2.863 178.032 174.990 0.298 0.000 2.629 173 C CA 1.492 60.808 59.018 0.498 0.000 0.959 173 C CB -0.488 27.425 27.740 0.288 0.000 1.292 173 C HN 0.407 nan 8.230 nan 0.000 0.693 174 G N 2.065 110.936 108.800 0.119 0.000 2.719 174 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 174 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 174 G C 1.322 176.190 174.900 -0.054 0.000 1.234 174 G CA 1.929 47.057 45.100 0.047 0.000 0.788 174 G HN 0.711 nan 8.290 nan 0.000 0.619 175 I N 0.669 121.082 120.570 -0.261 0.000 2.118 175 I HA -0.220 3.950 4.170 0.000 0.000 0.241 175 I C 3.112 179.172 176.117 -0.095 0.000 1.070 175 I CA 1.604 62.668 61.300 -0.394 0.000 1.327 175 I CB -0.436 37.179 38.000 -0.641 0.000 1.034 175 I HN 0.151 nan 8.210 nan 0.000 0.405 176 S N 0.112 115.772 115.700 -0.066 0.000 2.383 176 S HA -0.177 4.294 4.470 0.000 0.000 0.229 176 S C 2.031 176.710 174.600 0.131 0.000 1.030 176 S CA 1.950 60.129 58.200 -0.035 0.000 1.002 176 S CB -0.437 62.534 63.200 -0.380 0.000 0.829 176 S HN 0.485 nan 8.310 nan 0.000 0.467 177 T N 1.515 116.117 114.554 0.079 0.000 2.674 177 T HA -0.041 4.309 4.350 0.000 0.000 0.265 177 T C 2.100 176.862 174.700 0.104 0.000 1.039 177 T CA 1.398 63.570 62.100 0.119 0.000 1.150 177 T CB -0.864 68.141 68.868 0.228 0.000 0.864 177 T HN 0.547 nan 8.240 nan 0.000 0.427 178 G N -0.113 108.749 108.800 0.104 0.000 2.402 178 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 178 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 178 G C 1.425 176.373 174.900 0.081 0.000 1.162 178 G CA 0.614 45.753 45.100 0.065 0.000 0.777 178 G HN 0.485 nan 8.290 nan 0.000 0.539 179 Y N 2.090 122.413 120.300 0.038 0.000 2.145 179 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 179 Y C 2.736 178.705 175.900 0.114 0.000 1.145 179 Y CA 1.455 59.614 58.100 0.098 0.000 1.148 179 Y CB -0.672 37.888 38.460 0.167 0.000 0.981 179 Y HN 0.109 nan 8.280 nan 0.000 0.507 180 G N -0.474 108.383 108.800 0.095 0.000 2.422 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 180 G C 1.842 176.498 174.900 -0.406 0.000 1.140 180 G CA 0.822 45.625 45.100 -0.495 0.000 0.775 180 G HN 0.606 nan 8.290 nan 0.000 0.545 181 A N 1.068 123.787 122.820 -0.169 0.000 1.940 181 A HA 0.235 4.555 4.320 0.000 0.000 0.219 181 A C 2.745 180.349 177.584 0.033 0.000 1.176 181 A CA 2.299 54.324 52.037 -0.021 0.000 0.631 181 A CB -0.606 18.450 19.000 0.093 0.000 0.814 181 A HN 0.675 nan 8.150 nan 0.000 0.446 182 A N -0.368 122.355 122.820 -0.162 0.000 1.855 182 A HA 0.100 4.420 4.320 0.000 0.000 0.213 182 A C 2.239 179.718 177.584 -0.176 0.000 1.195 182 A CA 1.900 53.837 52.037 -0.166 0.000 0.610 182 A CB -1.061 17.767 19.000 -0.287 0.000 0.837 182 A HN 1.119 nan 8.150 nan 0.000 0.444 183 V N -2.268 117.463 119.914 -0.306 0.000 3.129 183 V HA 0.023 4.144 4.120 0.000 0.000 0.259 183 V C 1.274 177.173 176.094 -0.326 0.000 1.116 183 V CA 1.953 64.068 62.300 -0.308 0.000 1.127 183 V CB -0.899 30.698 31.823 -0.376 0.000 0.742 183 V HN 0.538 nan 8.190 nan 0.000 0.474 184 N N 0.320 118.766 118.700 -0.423 0.000 2.591 184 N HA 0.014 4.755 4.740 0.000 0.000 0.200 184 N C 1.736 177.101 175.510 -0.242 0.000 1.040 184 N CA 1.045 53.842 53.050 -0.422 0.000 0.911 184 N CB 0.127 38.177 38.487 -0.728 0.000 1.259 184 N HN 0.352 nan 8.380 nan 0.000 0.438 185 T N 0.561 115.003 114.554 -0.186 0.000 2.770 185 T HA 0.048 4.398 4.350 0.000 0.000 0.258 185 T C 2.010 176.704 174.700 -0.010 0.000 1.039 185 T CA 1.178 63.238 62.100 -0.067 0.000 1.143 185 T CB -0.243 68.623 68.868 -0.003 0.000 0.866 185 T HN 0.228 nan 8.240 nan 0.000 0.428 186 A N 0.903 123.732 122.820 0.016 0.000 1.930 186 A HA 0.129 4.450 4.320 0.000 0.000 0.215 186 A C 1.047 178.542 177.584 -0.148 0.000 1.176 186 A CA 0.733 52.755 52.037 -0.025 0.000 0.632 186 A CB -0.315 18.661 19.000 -0.040 0.000 0.819 186 A HN 0.512 nan 8.150 nan 0.000 0.445 187 K N -0.655 119.647 120.400 -0.164 0.000 3.148 187 K HA -0.173 4.147 4.320 0.000 0.000 0.267 187 K C -0.326 176.140 176.600 -0.223 0.000 0.996 187 K CA 0.543 56.737 56.287 -0.154 0.000 0.737 187 K CB -2.033 30.419 32.500 -0.079 0.000 1.308 187 K HN 0.724 nan 8.250 nan 0.000 0.470 188 L N -1.101 119.866 121.223 -0.427 0.000 2.485 188 L HA 0.186 4.526 4.340 0.000 0.000 0.275 188 L C 0.340 177.118 176.870 -0.153 0.000 1.207 188 L CA -0.066 54.435 54.840 -0.565 0.000 0.855 188 L CB 0.533 42.204 42.059 -0.646 0.000 1.114 188 L HN -0.037 nan 8.230 nan 0.000 0.485 189 E N 3.144 123.341 120.200 -0.005 0.000 2.318 189 E HA 0.431 4.781 4.350 0.000 0.000 0.265 189 E C -2.326 174.291 176.600 0.029 0.000 1.069 189 E CA -1.801 54.612 56.400 0.022 0.000 0.893 189 E CB 0.137 29.862 29.700 0.042 0.000 1.076 189 E HN 0.539 nan 8.360 nan 0.000 0.414 190 P HA 0.064 nan 4.420 nan 0.000 0.265 190 P C 0.480 177.797 177.300 0.027 0.000 1.193 190 P CA 1.031 64.144 63.100 0.021 0.000 0.765 190 P CB 0.572 32.279 31.700 0.012 0.000 0.823 191 G N 1.433 110.256 108.800 0.038 0.000 2.195 191 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 191 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 191 G C 0.436 175.376 174.900 0.067 0.000 0.984 191 G CA -0.027 45.096 45.100 0.039 0.000 0.633 191 G HN 0.573 nan 8.290 nan 0.000 0.525 192 S N -0.506 115.257 115.700 0.105 0.000 2.573 192 S HA 0.424 4.894 4.470 0.000 0.000 0.277 192 S C 0.555 175.262 174.600 0.179 0.000 1.346 192 S CA 0.063 58.374 58.200 0.185 0.000 1.034 192 S CB 1.957 65.344 63.200 0.312 0.000 0.879 192 S HN 0.729 nan 8.310 nan 0.000 0.528 193 V N 2.776 122.810 119.914 0.200 0.000 2.350 193 V HA 0.319 4.439 4.120 0.000 0.000 0.276 193 V C -0.042 176.182 176.094 0.217 0.000 1.028 193 V CA -0.536 61.865 62.300 0.167 0.000 0.860 193 V CB 0.290 32.196 31.823 0.138 0.000 0.990 193 V HN 1.029 nan 8.190 nan 0.000 0.453 194 C N 3.816 123.241 119.300 0.208 0.000 2.614 194 C HA 0.967 5.427 4.460 0.000 0.000 0.320 194 C C 0.405 175.506 174.990 0.185 0.000 1.200 194 C CA -0.880 58.301 59.018 0.273 0.000 1.700 194 C CB 1.320 29.280 27.740 0.366 0.000 2.275 194 C HN 0.944 nan 8.230 nan 0.000 0.492 195 A N 1.160 124.112 122.820 0.219 0.000 2.374 195 A HA 0.821 5.141 4.320 0.000 0.000 0.305 195 A C -1.264 176.435 177.584 0.190 0.000 1.053 195 A CA -0.316 51.767 52.037 0.076 0.000 0.726 195 A CB 1.015 20.014 19.000 -0.000 0.000 1.229 195 A HN 0.776 nan 8.150 nan 0.000 0.431 196 V N 2.564 122.490 119.914 0.020 0.000 2.407 196 V HA 0.416 4.537 4.120 0.000 0.000 0.291 196 V C -1.258 174.827 176.094 -0.015 0.000 1.018 196 V CA -0.274 62.112 62.300 0.145 0.000 0.842 196 V CB 0.862 32.739 31.823 0.090 0.000 0.996 196 V HN 0.701 nan 8.190 nan 0.000 0.426 197 F N 2.852 122.885 119.950 0.138 0.000 2.404 197 F HA 0.722 5.249 4.527 0.000 0.000 0.358 197 F C 0.944 176.801 175.800 0.095 0.000 1.120 197 F CA -0.146 57.918 58.000 0.106 0.000 1.144 197 F CB 1.424 40.481 39.000 0.094 0.000 1.133 197 F HN 0.767 nan 8.300 nan 0.000 0.495 198 G N 4.091 113.019 108.800 0.213 0.000 3.445 198 G HA2 -0.131 3.830 3.960 0.000 0.000 0.686 198 G HA3 -0.131 3.830 3.960 0.000 0.000 0.686 198 G C -0.767 174.199 174.900 0.111 0.000 1.113 198 G CA -1.096 44.094 45.100 0.150 0.000 0.974 198 G HN 0.697 nan 8.290 nan 0.000 0.492 199 L N 2.711 123.997 121.223 0.104 0.000 3.073 199 L HA 0.454 4.794 4.340 0.000 0.000 0.242 199 L C 1.571 178.474 176.870 0.055 0.000 1.317 199 L CA 0.144 55.033 54.840 0.082 0.000 1.081 199 L CB -0.008 42.132 42.059 0.134 0.000 1.456 199 L HN 0.715 nan 8.230 nan 0.000 0.525 200 G N -0.685 108.148 108.800 0.054 0.000 2.574 200 G HA2 0.375 4.335 3.960 0.000 0.000 0.248 200 G HA3 0.375 4.335 3.960 0.000 0.000 0.248 200 G C 1.022 175.964 174.900 0.069 0.000 1.422 200 G CA 0.221 45.356 45.100 0.059 0.000 1.051 200 G HN 0.235 nan 8.290 nan 0.000 0.560 201 G N -0.945 107.926 108.800 0.118 0.000 2.491 201 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 201 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 201 G C 1.706 176.703 174.900 0.161 0.000 1.180 201 G CA 1.714 46.931 45.100 0.196 0.000 0.774 201 G HN 0.439 nan 8.290 nan 0.000 0.562 202 V N 1.609 121.585 119.914 0.104 0.000 2.295 202 V HA -0.087 4.033 4.120 0.000 0.000 0.246 202 V C 3.179 179.312 176.094 0.064 0.000 1.049 202 V CA 2.108 64.460 62.300 0.087 0.000 1.024 202 V CB -1.219 30.664 31.823 0.101 0.000 0.648 202 V HN 0.470 nan 8.190 nan 0.000 0.447 203 G N -0.206 108.626 108.800 0.052 0.000 2.440 203 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 203 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 203 G C 1.592 176.471 174.900 -0.034 0.000 1.154 203 G CA 1.049 46.165 45.100 0.027 0.000 0.767 203 G HN 0.474 nan 8.290 nan 0.000 0.552 204 L N 0.553 121.723 121.223 -0.089 0.000 2.083 204 L HA -0.034 4.306 4.340 0.000 0.000 0.209 204 L C 3.367 180.111 176.870 -0.212 0.000 1.083 204 L CA 0.937 55.557 54.840 -0.368 0.000 0.752 204 L CB -0.347 41.188 42.059 -0.873 0.000 0.899 204 L HN 0.312 nan 8.230 nan 0.000 0.433 205 A N -0.507 122.380 122.820 0.111 0.000 1.969 205 A HA -0.102 4.218 4.320 0.000 0.000 0.218 205 A C 2.332 179.984 177.584 0.114 0.000 1.169 205 A CA 1.331 53.500 52.037 0.220 0.000 0.635 205 A CB -0.609 18.458 19.000 0.110 0.000 0.810 205 A HN 0.184 nan 8.150 nan 0.000 0.445 206 V N 0.288 120.192 119.914 -0.017 0.000 2.307 206 V HA -0.258 3.862 4.120 0.000 0.000 0.245 206 V C 2.412 178.413 176.094 -0.156 0.000 1.045 206 V CA 1.991 64.173 62.300 -0.197 0.000 1.024 206 V CB -0.644 30.961 31.823 -0.364 0.000 0.651 206 V HN 0.580 nan 8.190 nan 0.000 0.449 207 I N -0.558 119.970 120.570 -0.070 0.000 2.208 207 I HA -0.363 3.807 4.170 0.000 0.000 0.245 207 I C 2.536 178.705 176.117 0.088 0.000 1.097 207 I CA 2.210 63.511 61.300 0.001 0.000 1.363 207 I CB -0.345 37.673 38.000 0.029 0.000 1.051 207 I HN 0.339 nan 8.210 nan 0.000 0.413 208 M N 0.766 120.463 119.600 0.162 0.000 2.108 208 M HA -0.181 4.299 4.480 0.000 0.000 0.261 208 M C 2.177 178.626 176.300 0.248 0.000 1.066 208 M CA 2.384 57.842 55.300 0.263 0.000 1.107 208 M CB -0.484 32.330 32.600 0.356 0.000 1.356 208 M HN 0.286 nan 8.290 nan 0.000 0.406 209 G N -0.611 108.350 108.800 0.269 0.000 2.402 209 G HA2 -0.208 3.753 3.960 0.000 0.000 0.216 209 G HA3 -0.208 3.753 3.960 0.000 0.000 0.216 209 G C 1.399 176.351 174.900 0.087 0.000 1.162 209 G CA 0.975 46.238 45.100 0.272 0.000 0.777 209 G HN 0.580 nan 8.290 nan 0.000 0.539 210 C N 0.082 119.387 119.300 0.009 0.000 2.425 210 C HA 0.047 4.508 4.460 0.000 0.000 0.277 210 C C 2.714 177.736 174.990 0.054 0.000 1.280 210 C CA 1.167 60.191 59.018 0.009 0.000 1.744 210 C CB -0.575 27.170 27.740 0.008 0.000 1.989 210 C HN 0.564 nan 8.230 nan 0.000 0.491 211 K N 0.753 121.201 120.400 0.080 0.000 2.057 211 K HA -0.106 4.215 4.320 0.000 0.000 0.206 211 K C 1.890 178.541 176.600 0.086 0.000 1.050 211 K CA 1.252 57.587 56.287 0.080 0.000 0.935 211 K CB -0.160 32.394 32.500 0.090 0.000 0.715 211 K HN 0.285 nan 8.250 nan 0.000 0.439 212 V N 1.318 121.307 119.914 0.125 0.000 2.407 212 V HA -0.219 3.901 4.120 0.000 0.000 0.248 212 V C 2.234 178.383 176.094 0.093 0.000 1.055 212 V CA 2.000 64.382 62.300 0.137 0.000 1.049 212 V CB -0.455 31.521 31.823 0.256 0.000 0.662 212 V HN 0.499 nan 8.190 nan 0.000 0.455 213 A N -0.821 122.038 122.820 0.066 0.000 2.206 213 A HA 0.350 4.670 4.320 0.000 0.000 0.211 213 A C 1.877 179.477 177.584 0.027 0.000 1.158 213 A CA 1.064 53.117 52.037 0.026 0.000 0.761 213 A CB -0.444 18.546 19.000 -0.016 0.000 0.801 213 A HN 1.291 nan 8.150 nan 0.000 0.473 214 G N -1.738 107.086 108.800 0.040 0.000 2.142 214 G HA2 0.143 4.103 3.960 0.000 0.000 0.225 214 G HA3 0.143 4.103 3.960 0.000 0.000 0.225 214 G C 0.373 175.298 174.900 0.041 0.000 1.015 214 G CA 0.217 45.339 45.100 0.037 0.000 0.716 214 G HN 1.568 nan 8.290 nan 0.000 0.508 215 A N 0.194 123.044 122.820 0.051 0.000 2.520 215 A HA 0.617 4.937 4.320 0.000 0.000 0.235 215 A C 1.778 179.398 177.584 0.060 0.000 1.065 215 A CA 1.336 53.415 52.037 0.069 0.000 0.764 215 A CB 0.296 19.349 19.000 0.087 0.000 1.002 215 A HN 1.810 nan 8.150 nan 0.000 0.502 216 S N 2.099 117.837 115.700 0.064 0.000 2.425 216 S HA 0.106 4.576 4.470 0.000 0.000 0.225 216 S C 0.795 175.424 174.600 0.049 0.000 1.024 216 S CA 0.461 58.690 58.200 0.049 0.000 0.951 216 S CB 0.030 63.258 63.200 0.046 0.000 0.796 216 S HN 0.726 nan 8.310 nan 0.000 0.498 217 R N -0.052 120.485 120.500 0.063 0.000 2.673 217 R HA 0.672 5.012 4.340 0.000 0.000 0.281 217 R C -1.617 174.722 176.300 0.066 0.000 0.991 217 R CA -0.483 55.649 56.100 0.054 0.000 0.896 217 R CB 1.963 32.293 30.300 0.051 0.000 1.201 217 R HN 0.241 nan 8.270 nan 0.000 0.457 218 I N 4.330 124.927 120.570 0.044 0.000 2.517 218 I HA 0.326 4.496 4.170 0.000 0.000 0.280 218 I C -0.571 175.547 176.117 0.000 0.000 1.061 218 I CA -0.442 60.885 61.300 0.045 0.000 1.091 218 I CB 1.651 39.679 38.000 0.047 0.000 1.205 218 I HN 0.436 nan 8.210 nan 0.000 0.459 219 I N 5.256 125.814 120.570 -0.019 0.000 2.301 219 I HA 0.336 4.506 4.170 0.000 0.000 0.292 219 I C 1.044 177.075 176.117 -0.142 0.000 1.046 219 I CA -0.246 61.000 61.300 -0.090 0.000 1.282 219 I CB 1.077 39.014 38.000 -0.105 0.000 1.409 219 I HN 0.577 nan 8.210 nan 0.000 0.484 220 G N 5.734 114.436 108.800 -0.162 0.000 2.390 220 G HA2 0.494 4.454 3.960 0.000 0.000 0.270 220 G HA3 0.494 4.454 3.960 0.000 0.000 0.270 220 G C -0.536 174.228 174.900 -0.227 0.000 1.211 220 G CA -0.207 44.797 45.100 -0.160 0.000 0.842 220 G HN 0.382 nan 8.290 nan 0.000 0.519 221 V N 3.199 122.994 119.914 -0.198 0.000 2.443 221 V HA 0.547 4.668 4.120 0.000 0.000 0.293 221 V C -0.832 175.303 176.094 0.069 0.000 1.021 221 V CA -0.707 61.489 62.300 -0.173 0.000 0.848 221 V CB 1.693 33.174 31.823 -0.570 0.000 0.998 221 V HN 0.831 nan 8.190 nan 0.000 0.424 222 D N 2.611 123.162 120.400 0.252 0.000 2.706 222 D HA 0.327 4.967 4.640 0.000 0.000 0.225 222 D C 0.549 177.006 176.300 0.261 0.000 1.241 222 D CA -0.463 53.700 54.000 0.272 0.000 0.784 222 D CB 2.522 43.497 40.800 0.292 0.000 1.521 222 D HN 0.498 nan 8.370 nan 0.000 0.461 223 I N -0.231 120.430 120.570 0.153 0.000 3.251 223 I HA 0.188 4.359 4.170 0.000 0.000 0.277 223 I C 0.561 176.678 176.117 0.000 0.000 1.268 223 I CA 0.166 61.529 61.300 0.105 0.000 1.449 223 I CB 0.006 38.062 38.000 0.094 0.000 1.083 223 I HN -0.022 nan 8.210 nan 0.000 0.464 224 N N 3.328 121.997 118.700 -0.052 0.000 2.558 224 N HA 0.075 4.815 4.740 0.000 0.000 0.233 224 N C 0.911 176.156 175.510 -0.442 0.000 1.038 224 N CA -0.260 52.697 53.050 -0.154 0.000 0.934 224 N CB 0.873 39.315 38.487 -0.074 0.000 1.175 224 N HN 0.453 nan 8.380 nan 0.000 0.512 225 K N 1.510 121.522 120.400 -0.647 0.000 2.519 225 K HA -0.058 4.262 4.320 0.000 0.000 0.196 225 K C -0.032 176.098 176.600 -0.783 0.000 1.041 225 K CA 0.846 56.325 56.287 -1.347 0.000 0.954 225 K CB 0.306 32.338 32.500 -0.780 0.000 0.774 225 K HN 0.212 nan 8.250 nan 0.000 0.480 226 D N 1.560 121.734 120.400 -0.376 0.000 2.310 226 D HA -0.069 4.571 4.640 0.000 0.000 0.212 226 D C 1.225 177.463 176.300 -0.104 0.000 0.965 226 D CA 0.775 54.672 54.000 -0.172 0.000 0.879 226 D CB 0.195 40.941 40.800 -0.090 0.000 0.921 226 D HN 0.235 nan 8.370 nan 0.000 0.510 227 K N 0.070 120.387 120.400 -0.138 0.000 2.418 227 K HA 0.021 4.341 4.320 0.000 0.000 0.195 227 K C 1.664 178.392 176.600 0.214 0.000 1.035 227 K CA 0.002 56.310 56.287 0.036 0.000 1.003 227 K CB -0.123 32.415 32.500 0.063 0.000 0.793 227 K HN 0.151 nan 8.250 nan 0.000 0.494 228 F N 1.741 121.712 119.950 0.034 0.000 2.102 228 F HA -0.102 4.425 4.527 0.000 0.000 0.298 228 F C 2.525 178.347 175.800 0.037 0.000 1.105 228 F CA 0.481 58.500 58.000 0.033 0.000 1.239 228 F CB -1.473 37.545 39.000 0.030 0.000 0.991 228 F HN -0.005 nan 8.300 nan 0.000 0.474 229 A N 0.222 123.180 122.820 0.231 0.000 1.873 229 A HA -0.283 4.037 4.320 0.000 0.000 0.218 229 A C 2.433 180.089 177.584 0.120 0.000 1.193 229 A CA 2.295 54.414 52.037 0.136 0.000 0.629 229 A CB -0.999 18.053 19.000 0.088 0.000 0.826 229 A HN 0.334 nan 8.150 nan 0.000 0.447 230 R N -0.626 119.953 120.500 0.132 0.000 2.115 230 R HA -0.032 4.308 4.340 0.000 0.000 0.230 230 R C 2.276 178.727 176.300 0.251 0.000 1.111 230 R CA 1.315 57.515 56.100 0.167 0.000 0.976 230 R CB -0.402 29.996 30.300 0.163 0.000 0.870 230 R HN 0.462 nan 8.270 nan 0.000 0.445 231 A N 1.211 124.146 122.820 0.192 0.000 1.908 231 A HA -0.180 4.140 4.320 0.000 0.000 0.218 231 A C 1.912 179.587 177.584 0.151 0.000 1.181 231 A CA 1.572 53.707 52.037 0.162 0.000 0.627 231 A CB -0.315 18.761 19.000 0.126 0.000 0.818 231 A HN 0.325 nan 8.150 nan 0.000 0.445 232 K N -0.460 120.005 120.400 0.109 0.000 2.097 232 K HA -0.122 4.198 4.320 0.000 0.000 0.205 232 K C 1.883 178.513 176.600 0.050 0.000 1.050 232 K CA 1.410 57.735 56.287 0.062 0.000 0.938 232 K CB -0.164 32.361 32.500 0.042 0.000 0.718 232 K HN 0.616 nan 8.250 nan 0.000 0.442 233 E N -0.064 120.162 120.200 0.044 0.000 2.153 233 E HA -0.154 4.196 4.350 0.000 0.000 0.194 233 E C 1.497 178.012 176.600 -0.142 0.000 0.988 233 E CA 1.010 57.372 56.400 -0.063 0.000 0.811 233 E CB -0.064 29.570 29.700 -0.110 0.000 0.746 233 E HN 0.229 nan 8.360 nan 0.000 0.466 234 F N -0.959 118.956 119.950 -0.058 0.000 2.710 234 F HA 0.116 4.643 4.527 0.000 0.000 0.298 234 F C 1.684 177.468 175.800 -0.027 0.000 1.137 234 F CA 0.965 58.927 58.000 -0.064 0.000 1.444 234 F CB 1.006 39.949 39.000 -0.095 0.000 1.111 234 F HN 0.120 nan 8.300 nan 0.000 0.580 235 G N -0.801 108.071 108.800 0.121 0.000 2.425 235 G HA2 -0.016 3.944 3.960 0.000 0.000 0.177 235 G HA3 -0.016 3.944 3.960 0.000 0.000 0.177 235 G C 0.225 175.160 174.900 0.058 0.000 0.999 235 G CA -0.427 44.719 45.100 0.077 0.000 0.723 235 G HN 0.423 nan 8.290 nan 0.000 0.491 236 A N 1.419 124.274 122.820 0.059 0.000 2.548 236 A HA 0.520 4.840 4.320 0.000 0.000 0.247 236 A C 1.731 179.316 177.584 0.001 0.000 1.067 236 A CA 1.660 53.709 52.037 0.019 0.000 0.757 236 A CB 0.121 19.120 19.000 -0.001 0.000 0.996 236 A HN 1.343 nan 8.150 nan 0.000 0.504 237 T N -0.219 114.332 114.554 -0.005 0.000 3.023 237 T HA 0.148 4.498 4.350 0.000 0.000 0.266 237 T C 0.393 175.075 174.700 -0.030 0.000 1.093 237 T CA 1.041 63.136 62.100 -0.008 0.000 1.129 237 T CB -0.475 68.395 68.868 0.003 0.000 0.899 237 T HN 0.951 nan 8.240 nan 0.000 0.491 238 E N -1.289 118.873 120.200 -0.063 0.000 2.389 238 E HA 0.497 4.848 4.350 0.000 0.000 0.281 238 E C -1.984 174.493 176.600 -0.206 0.000 1.072 238 E CA -1.252 55.083 56.400 -0.108 0.000 0.845 238 E CB 0.711 30.367 29.700 -0.074 0.000 1.239 238 E HN 0.120 nan 8.360 nan 0.000 0.434 239 C N 1.821 120.906 119.300 -0.359 0.000 2.563 239 C HA 0.785 5.245 4.460 0.000 0.000 0.314 239 C C -0.342 174.265 174.990 -0.638 0.000 1.199 239 C CA -0.542 58.060 59.018 -0.693 0.000 1.564 239 C CB 0.501 27.379 27.740 -1.437 0.000 2.173 239 C HN 0.688 nan 8.230 nan 0.000 0.485 240 I N 0.731 121.040 120.570 -0.435 0.000 2.647 240 I HA 0.581 4.751 4.170 0.000 0.000 0.295 240 I C -0.917 175.319 176.117 0.199 0.000 1.078 240 I CA -0.347 60.929 61.300 -0.040 0.000 1.048 240 I CB 1.734 39.760 38.000 0.044 0.000 1.239 240 I HN 0.492 nan 8.210 nan 0.000 0.421 241 N N 6.348 125.308 118.700 0.434 0.000 2.457 241 N HA 0.433 5.173 4.740 0.000 0.000 0.250 241 N C -2.058 173.703 175.510 0.417 0.000 0.982 241 N CA -2.514 50.803 53.050 0.444 0.000 0.941 241 N CB 1.683 40.397 38.487 0.378 0.000 1.120 241 N HN 0.373 nan 8.380 nan 0.000 0.505 242 P HA -0.162 nan 4.420 nan 0.000 0.218 242 P C 0.602 178.101 177.300 0.332 0.000 1.146 242 P CA 1.441 64.727 63.100 0.310 0.000 0.820 242 P CB 0.291 32.111 31.700 0.201 0.000 0.778 243 Q N -1.131 118.808 119.800 0.231 0.000 2.436 243 Q HA -0.098 4.242 4.340 0.000 0.000 0.209 243 Q C 0.807 176.866 176.000 0.098 0.000 0.965 243 Q CA 0.767 56.659 55.803 0.148 0.000 0.910 243 Q CB -0.386 28.410 28.738 0.097 0.000 0.980 243 Q HN 0.370 nan 8.270 nan 0.000 0.491 244 D N -0.268 120.178 120.400 0.076 0.000 2.349 244 D HA 0.048 4.688 4.640 0.000 0.000 0.224 244 D C -0.348 175.684 176.300 -0.446 0.000 1.029 244 D CA 0.523 54.397 54.000 -0.210 0.000 0.879 244 D CB 0.173 40.755 40.800 -0.362 0.000 0.906 244 D HN 0.054 nan 8.370 nan 0.000 0.528 245 F N -0.116 119.859 119.950 0.043 0.000 2.538 245 F HA 0.239 4.766 4.527 0.000 0.000 0.325 245 F C 1.379 177.198 175.800 0.032 0.000 1.066 245 F CA -1.083 56.938 58.000 0.034 0.000 0.946 245 F CB 1.607 40.628 39.000 0.035 0.000 1.199 245 F HN -0.324 nan 8.300 nan 0.000 0.473 246 S N -0.587 115.234 115.700 0.202 0.000 2.568 246 S HA 0.218 4.688 4.470 0.000 0.000 0.232 246 S C -0.179 174.488 174.600 0.112 0.000 0.975 246 S CA -0.546 57.726 58.200 0.121 0.000 0.949 246 S CB -0.638 62.606 63.200 0.073 0.000 0.829 246 S HN 0.643 nan 8.310 nan 0.000 0.479 247 K N 0.187 120.672 120.400 0.142 0.000 2.395 247 K HA 0.670 4.990 4.320 0.000 0.000 0.247 247 K C -3.512 173.125 176.600 0.062 0.000 0.973 247 K CA -2.401 53.936 56.287 0.083 0.000 0.828 247 K CB 0.281 32.822 32.500 0.069 0.000 1.272 247 K HN -0.190 nan 8.250 nan 0.000 0.439 248 P HA -0.043 nan 4.420 nan 0.000 0.264 248 P C 0.652 177.944 177.300 -0.012 0.000 1.183 248 P CA -0.248 62.862 63.100 0.017 0.000 0.763 248 P CB 0.309 32.010 31.700 0.002 0.000 0.807 249 I N 3.113 123.686 120.570 0.006 0.000 2.315 249 I HA -0.302 3.868 4.170 0.000 0.000 0.251 249 I C 2.080 178.182 176.117 -0.025 0.000 1.125 249 I CA 1.675 62.960 61.300 -0.025 0.000 1.392 249 I CB -0.561 37.503 38.000 0.107 0.000 1.065 249 I HN 0.413 nan 8.210 nan 0.000 0.424 250 Q N 0.061 119.863 119.800 0.004 0.000 2.124 250 Q HA -0.246 4.095 4.340 0.000 0.000 0.202 250 Q C 1.868 177.834 176.000 -0.058 0.000 0.977 250 Q CA 1.893 57.688 55.803 -0.013 0.000 0.850 250 Q CB -0.895 27.816 28.738 -0.047 0.000 0.901 250 Q HN 0.620 nan 8.270 nan 0.000 0.429 251 E N 0.700 120.862 120.200 -0.064 0.000 2.106 251 E HA -0.086 4.264 4.350 0.000 0.000 0.192 251 E C 2.233 178.774 176.600 -0.098 0.000 0.984 251 E CA 1.129 57.488 56.400 -0.069 0.000 0.806 251 E CB 0.097 29.770 29.700 -0.044 0.000 0.750 251 E HN 0.157 nan 8.360 nan 0.000 0.458 252 V N 1.381 121.196 119.914 -0.164 0.000 2.295 252 V HA -0.257 3.863 4.120 0.000 0.000 0.246 252 V C 2.284 178.251 176.094 -0.211 0.000 1.049 252 V CA 1.482 63.612 62.300 -0.283 0.000 1.024 252 V CB -0.387 31.019 31.823 -0.695 0.000 0.648 252 V HN 0.260 nan 8.190 nan 0.000 0.447 253 L N -0.781 120.341 121.223 -0.169 0.000 2.046 253 L HA -0.166 4.175 4.340 0.000 0.000 0.208 253 L C 2.342 179.167 176.870 -0.075 0.000 1.077 253 L CA 1.564 56.339 54.840 -0.109 0.000 0.747 253 L CB -0.464 41.563 42.059 -0.054 0.000 0.896 253 L HN 0.262 nan 8.230 nan 0.000 0.432 254 I N -0.432 120.088 120.570 -0.083 0.000 2.226 254 I HA -0.302 3.868 4.170 0.000 0.000 0.245 254 I C 2.604 178.679 176.117 -0.070 0.000 1.100 254 I CA 1.360 62.605 61.300 -0.093 0.000 1.374 254 I CB -0.248 37.684 38.000 -0.113 0.000 1.057 254 I HN 0.326 nan 8.210 nan 0.000 0.413 255 E N 1.133 121.296 120.200 -0.061 0.000 2.077 255 E HA -0.242 4.108 4.350 0.000 0.000 0.193 255 E C 2.209 178.799 176.600 -0.017 0.000 0.989 255 E CA 1.507 57.886 56.400 -0.035 0.000 0.800 255 E CB -0.046 29.639 29.700 -0.025 0.000 0.746 255 E HN 0.511 nan 8.360 nan 0.000 0.452 256 M N -0.952 118.632 119.600 -0.026 0.000 2.618 256 M HA 0.088 4.568 4.480 0.000 0.000 0.240 256 M C 0.990 177.293 176.300 0.006 0.000 1.123 256 M CA 1.165 56.461 55.300 -0.007 0.000 1.060 256 M CB 0.215 32.804 32.600 -0.017 0.000 1.535 256 M HN -0.075 nan 8.290 nan 0.000 0.507 257 T N -4.671 109.888 114.554 0.009 0.000 3.144 257 T HA 0.173 4.524 4.350 0.000 0.000 0.290 257 T C 0.068 174.809 174.700 0.069 0.000 0.966 257 T CA 0.044 62.170 62.100 0.044 0.000 0.907 257 T CB -0.162 68.738 68.868 0.052 0.000 1.152 257 T HN 0.445 nan 8.240 nan 0.000 0.532 258 D N 0.699 121.120 120.400 0.035 0.000 2.746 258 D HA -0.032 4.608 4.640 0.000 0.000 0.241 258 D C 1.166 177.479 176.300 0.021 0.000 1.140 258 D CA 1.920 55.943 54.000 0.039 0.000 0.707 258 D CB -1.355 39.491 40.800 0.077 0.000 1.034 258 D HN 1.002 nan 8.370 nan 0.000 0.423 259 G N -1.021 107.710 108.800 -0.115 0.000 2.481 259 G HA2 0.395 4.355 3.960 0.000 0.000 0.200 259 G HA3 0.395 4.355 3.960 0.000 0.000 0.200 259 G C 1.034 175.644 174.900 -0.482 0.000 1.012 259 G CA 0.579 45.425 45.100 -0.424 0.000 0.676 259 G HN 1.761 nan 8.290 nan 0.000 0.488 260 G N -1.605 107.096 108.800 -0.166 0.000 2.340 260 G HA2 0.518 4.479 3.960 0.000 0.000 0.527 260 G HA3 0.518 4.479 3.960 0.000 0.000 0.527 260 G C -0.137 174.795 174.900 0.054 0.000 1.381 260 G CA 0.302 45.340 45.100 -0.103 0.000 1.001 260 G HN 1.834 nan 8.290 nan 0.000 0.626 261 V N -1.376 118.555 119.914 0.028 0.000 3.083 261 V HA 0.615 4.735 4.120 0.000 0.000 0.306 261 V C 0.966 177.085 176.094 0.042 0.000 1.077 261 V CA 0.570 62.913 62.300 0.073 0.000 1.073 261 V CB 1.564 33.434 31.823 0.079 0.000 1.081 261 V HN 0.665 nan 8.190 nan 0.000 0.474 262 D N 0.147 120.598 120.400 0.086 0.000 2.162 262 D HA 0.071 4.711 4.640 0.000 0.000 0.203 262 D C -0.198 175.836 176.300 -0.444 0.000 0.967 262 D CA 1.922 55.893 54.000 -0.048 0.000 0.840 262 D CB -0.008 40.841 40.800 0.081 0.000 0.972 262 D HN 0.719 nan 8.370 nan 0.000 0.482 263 Y N -0.522 119.810 120.300 0.053 0.000 2.470 263 Y HA 0.312 4.862 4.550 0.000 0.000 0.341 263 Y C -0.149 175.675 175.900 -0.127 0.000 1.021 263 Y CA -1.071 56.973 58.100 -0.093 0.000 1.025 263 Y CB 2.130 40.557 38.460 -0.056 0.000 1.266 263 Y HN -0.274 nan 8.280 nan 0.000 0.448 264 S N 1.951 117.544 115.700 -0.179 0.000 2.542 264 S HA 0.881 5.351 4.470 0.000 0.000 0.293 264 S C -1.514 172.907 174.600 -0.298 0.000 1.089 264 S CA -0.725 57.467 58.200 -0.013 0.000 0.961 264 S CB 1.406 64.691 63.200 0.141 0.000 1.062 264 S HN 0.356 nan 8.310 nan 0.000 0.483 265 F N 0.632 120.756 119.950 0.290 0.000 2.539 265 F HA 0.497 5.024 4.527 0.000 0.000 0.318 265 F C 0.169 176.137 175.800 0.280 0.000 1.135 265 F CA -0.671 57.467 58.000 0.230 0.000 0.915 265 F CB 1.899 41.002 39.000 0.173 0.000 1.176 265 F HN 0.614 nan 8.300 nan 0.000 0.440 266 E N 2.424 122.816 120.200 0.319 0.000 2.115 266 E HA 0.337 4.687 4.350 0.000 0.000 0.282 266 E C -0.874 175.847 176.600 0.203 0.000 0.987 266 E CA -0.127 56.405 56.400 0.220 0.000 0.797 266 E CB 1.316 31.056 29.700 0.067 0.000 1.086 266 E HN 0.829 nan 8.360 nan 0.000 0.397 267 C N 5.774 125.192 119.300 0.197 0.000 2.557 267 C HA 0.416 4.876 4.460 0.000 0.000 0.281 267 C C 1.475 176.485 174.990 0.034 0.000 1.490 267 C CA -0.354 58.733 59.018 0.116 0.000 1.771 267 C CB -1.157 26.658 27.740 0.125 0.000 2.887 267 C HN 0.701 nan 8.230 nan 0.000 0.527 268 I N 0.100 120.686 120.570 0.027 0.000 4.033 268 I HA 0.313 4.483 4.170 0.000 0.000 0.296 268 I C 1.877 177.954 176.117 -0.067 0.000 1.210 268 I CA 1.049 62.336 61.300 -0.021 0.000 1.341 268 I CB 0.098 38.125 38.000 0.044 0.000 1.369 268 I HN 0.361 nan 8.210 nan 0.000 0.453 269 G N 2.394 111.176 108.800 -0.030 0.000 2.135 269 G HA2 -0.217 3.743 3.960 0.000 0.000 0.183 269 G HA3 -0.217 3.743 3.960 0.000 0.000 0.183 269 G C -0.164 174.719 174.900 -0.029 0.000 1.004 269 G CA -0.258 44.816 45.100 -0.043 0.000 0.677 269 G HN 0.306 nan 8.290 nan 0.000 0.512 270 N N 0.783 119.479 118.700 -0.007 0.000 2.437 270 N HA 0.373 5.113 4.740 0.000 0.000 0.259 270 N C 1.870 177.382 175.510 0.004 0.000 0.983 270 N CA 0.236 53.288 53.050 0.004 0.000 0.937 270 N CB 1.790 40.289 38.487 0.021 0.000 1.122 270 N HN 0.557 nan 8.380 nan 0.000 0.499 271 V N 2.663 122.579 119.914 0.004 0.000 2.469 271 V HA -0.150 3.971 4.120 0.000 0.000 0.251 271 V C 1.961 178.076 176.094 0.035 0.000 1.064 271 V CA 1.161 63.469 62.300 0.014 0.000 1.066 271 V CB -0.427 31.399 31.823 0.004 0.000 0.667 271 V HN 0.446 nan 8.190 nan 0.000 0.461 272 K N 0.745 121.159 120.400 0.023 0.000 2.057 272 K HA 0.069 4.389 4.320 0.000 0.000 0.206 272 K C 2.248 178.841 176.600 -0.012 0.000 1.050 272 K CA 1.482 57.780 56.287 0.019 0.000 0.935 272 K CB -0.775 31.738 32.500 0.022 0.000 0.715 272 K HN 0.548 nan 8.250 nan 0.000 0.439 273 V N 1.610 121.506 119.914 -0.030 0.000 2.515 273 V HA -0.176 3.944 4.120 0.000 0.000 0.250 273 V C 2.383 178.344 176.094 -0.222 0.000 1.058 273 V CA 1.287 63.514 62.300 -0.121 0.000 1.064 273 V CB -0.484 31.303 31.823 -0.060 0.000 0.675 273 V HN 0.248 nan 8.190 nan 0.000 0.461 274 M N -0.408 119.156 119.600 -0.061 0.000 2.086 274 M HA -0.194 4.286 4.480 0.000 0.000 0.261 274 M C 2.464 178.836 176.300 0.121 0.000 1.067 274 M CA 1.965 57.301 55.300 0.060 0.000 1.116 274 M CB -0.485 32.215 32.600 0.166 0.000 1.348 274 M HN 0.203 nan 8.290 nan 0.000 0.407 275 R N 0.566 121.141 120.500 0.125 0.000 2.081 275 R HA -0.142 4.198 4.340 0.000 0.000 0.235 275 R C 2.137 178.331 176.300 -0.176 0.000 1.131 275 R CA 1.707 57.824 56.100 0.029 0.000 0.960 275 R CB -0.306 30.034 30.300 0.067 0.000 0.856 275 R HN 0.350 nan 8.270 nan 0.000 0.436 276 A N 0.822 123.535 122.820 -0.179 0.000 1.908 276 A HA -0.132 4.188 4.320 0.000 0.000 0.218 276 A C 2.394 179.770 177.584 -0.345 0.000 1.181 276 A CA 1.788 53.693 52.037 -0.220 0.000 0.627 276 A CB -0.867 18.023 19.000 -0.183 0.000 0.818 276 A HN 0.569 nan 8.150 nan 0.000 0.445 277 A N -0.632 121.832 122.820 -0.593 0.000 1.933 277 A HA -0.031 4.289 4.320 0.000 0.000 0.218 277 A C 2.163 179.550 177.584 -0.329 0.000 1.175 277 A CA 1.748 53.423 52.037 -0.604 0.000 0.628 277 A CB -0.580 18.038 19.000 -0.636 0.000 0.814 277 A HN 0.728 nan 8.150 nan 0.000 0.444 278 L N -0.051 120.898 121.223 -0.456 0.000 2.027 278 L HA -0.090 4.251 4.340 0.000 0.000 0.206 278 L C 2.074 178.673 176.870 -0.451 0.000 1.074 278 L CA 2.358 56.807 54.840 -0.652 0.000 0.745 278 L CB -0.557 40.692 42.059 -1.351 0.000 0.898 278 L HN 0.482 nan 8.230 nan 0.000 0.433 279 E N -0.482 119.498 120.200 -0.366 0.000 2.338 279 E HA -0.101 4.249 4.350 0.000 0.000 0.197 279 E C 1.887 178.377 176.600 -0.183 0.000 1.007 279 E CA 0.675 56.924 56.400 -0.251 0.000 0.849 279 E CB -0.165 29.422 29.700 -0.188 0.000 0.774 279 E HN 0.647 nan 8.360 nan 0.000 0.506 280 A N 0.302 123.036 122.820 -0.143 0.000 2.208 280 A HA 0.021 4.341 4.320 0.000 0.000 0.209 280 A C 0.933 178.457 177.584 -0.099 0.000 1.161 280 A CA -0.106 51.890 52.037 -0.068 0.000 0.782 280 A CB -0.064 18.986 19.000 0.082 0.000 0.816 280 A HN 0.196 nan 8.150 nan 0.000 0.477 281 C N 0.754 119.955 119.300 -0.165 0.000 2.605 281 C HA 0.255 4.715 4.460 0.000 0.000 0.404 281 C C 0.859 175.700 174.990 -0.249 0.000 1.284 281 C CA -0.672 58.232 59.018 -0.189 0.000 2.199 281 C CB -0.426 27.168 27.740 -0.244 0.000 2.647 281 C HN 0.593 nan 8.230 nan 0.000 0.604 282 H N 2.510 121.356 119.070 -0.375 0.000 2.897 282 H HA 0.090 4.647 4.556 0.001 0.000 0.347 282 H C 0.345 175.262 175.328 -0.685 0.000 1.068 282 H CA 0.711 56.431 56.048 -0.546 0.000 1.426 282 H CB 0.511 29.834 29.762 -0.732 0.000 1.410 282 H HN 0.643 nan 8.280 nan 0.000 0.597 283 K N 1.777 121.815 120.400 -0.602 0.000 2.380 283 K HA 0.068 4.388 4.320 0.000 0.000 0.267 283 K C 1.023 177.339 176.600 -0.474 0.000 0.990 283 K CA 0.864 56.884 56.287 -0.445 0.000 0.946 283 K CB 0.117 32.386 32.500 -0.384 0.000 0.937 283 K HN 0.864 nan 8.250 nan 0.000 0.491 284 G N 3.169 111.776 108.800 -0.321 0.000 2.708 284 G HA2 -0.303 3.657 3.960 0.000 0.000 0.229 284 G HA3 -0.303 3.657 3.960 0.000 0.000 0.229 284 G C 0.274 175.167 174.900 -0.011 0.000 1.236 284 G CA 0.835 45.843 45.100 -0.154 0.000 0.749 284 G HN 0.937 nan 8.290 nan 0.000 0.515 285 W N 0.525 121.779 121.300 -0.078 0.000 1.807 285 W HA 0.658 5.318 4.660 0.001 0.000 0.251 285 W C 0.872 177.266 176.519 -0.208 0.000 0.848 285 W CA -0.197 57.066 57.345 -0.137 0.000 1.157 285 W CB -0.273 29.096 29.460 -0.152 0.000 0.992 285 W HN 0.713 nan 8.180 nan 0.000 0.506 286 G N 1.864 110.442 108.800 -0.370 0.000 2.491 286 G HA2 0.384 4.344 3.960 0.000 0.000 0.238 286 G HA3 0.384 4.344 3.960 0.000 0.000 0.238 286 G C -0.949 173.796 174.900 -0.258 0.000 1.277 286 G CA 0.300 45.209 45.100 -0.317 0.000 0.851 286 G HN 0.127 nan 8.290 nan 0.000 0.573 287 V N 0.935 120.667 119.914 -0.303 0.000 2.623 287 V HA 0.532 4.652 4.120 0.000 0.000 0.304 287 V C -0.049 175.945 176.094 -0.168 0.000 1.054 287 V CA -0.802 61.388 62.300 -0.184 0.000 0.882 287 V CB 1.823 33.601 31.823 -0.076 0.000 1.002 287 V HN 0.840 nan 8.190 nan 0.000 0.424 288 S N 3.646 119.258 115.700 -0.147 0.000 2.454 288 S HA 0.775 5.245 4.470 0.000 0.000 0.306 288 S C -0.853 173.755 174.600 0.013 0.000 1.100 288 S CA -0.439 57.675 58.200 -0.143 0.000 1.087 288 S CB 1.529 64.592 63.200 -0.229 0.000 1.019 288 S HN 0.499 nan 8.310 nan 0.000 0.480 289 V N 5.519 125.387 119.914 -0.078 0.000 2.384 289 V HA 0.403 4.523 4.120 0.000 0.000 0.287 289 V C -0.232 175.958 176.094 0.159 0.000 1.020 289 V CA -0.769 61.567 62.300 0.059 0.000 0.850 289 V CB 1.636 33.488 31.823 0.049 0.000 0.987 289 V HN 0.735 nan 8.190 nan 0.000 0.436 290 V N 6.416 126.426 119.914 0.159 0.000 2.405 290 V HA 0.133 4.253 4.120 0.000 0.000 0.264 290 V C 0.841 177.008 176.094 0.121 0.000 1.048 290 V CA 0.256 62.630 62.300 0.124 0.000 0.966 290 V CB 1.248 33.085 31.823 0.024 0.000 1.015 290 V HN 0.765 nan 8.190 nan 0.000 0.477 291 V N 4.113 124.118 119.914 0.152 0.000 3.212 291 V HA 0.276 4.396 4.120 0.000 0.000 0.244 291 V C 1.420 177.587 176.094 0.122 0.000 1.151 291 V CA 0.836 63.227 62.300 0.153 0.000 1.119 291 V CB -0.043 31.894 31.823 0.191 0.000 0.838 291 V HN 0.834 nan 8.190 nan 0.000 0.470 292 G N 0.380 109.231 108.800 0.085 0.000 2.476 292 G HA2 0.450 4.410 3.960 0.000 0.000 0.269 292 G HA3 0.450 4.410 3.960 0.000 0.000 0.269 292 G C -0.715 174.208 174.900 0.037 0.000 1.195 292 G CA -0.139 44.984 45.100 0.040 0.000 0.843 292 G HN 0.074 nan 8.290 nan 0.000 0.545 293 V N 1.718 121.663 119.914 0.052 0.000 2.318 293 V HA 0.525 4.645 4.120 0.000 0.000 0.271 293 V C 0.898 176.930 176.094 -0.103 0.000 1.030 293 V CA -0.775 61.521 62.300 -0.007 0.000 0.844 293 V CB 0.395 32.224 31.823 0.009 0.000 1.015 293 V HN 1.017 nan 8.190 nan 0.000 0.460 294 A N 4.424 127.189 122.820 -0.091 0.000 2.366 294 A HA 0.744 5.064 4.320 0.000 0.000 0.249 294 A C 0.852 178.355 177.584 -0.135 0.000 1.084 294 A CA 0.211 52.187 52.037 -0.102 0.000 0.794 294 A CB 0.374 19.337 19.000 -0.061 0.000 1.034 294 A HN 1.320 nan 8.150 nan 0.000 0.491 295 A N 1.572 124.331 122.820 -0.101 0.000 2.483 295 A HA 0.471 4.791 4.320 0.000 0.000 0.238 295 A C 1.036 178.646 177.584 0.045 0.000 1.070 295 A CA 0.347 52.375 52.037 -0.015 0.000 0.770 295 A CB -0.524 18.515 19.000 0.065 0.000 1.008 295 A HN 2.067 nan 8.150 nan 0.000 0.497 296 S N 1.346 117.122 115.700 0.127 0.000 2.558 296 S HA 0.399 4.869 4.470 0.000 0.000 0.291 296 S C 1.386 176.020 174.600 0.057 0.000 1.306 296 S CA 0.292 58.548 58.200 0.094 0.000 1.056 296 S CB 0.469 63.742 63.200 0.122 0.000 0.836 296 S HN 2.595 nan 8.310 nan 0.000 0.504 297 G N 1.241 110.061 108.800 0.033 0.000 2.396 297 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 297 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 297 G C -0.013 174.894 174.900 0.010 0.000 1.069 297 G CA 0.251 45.364 45.100 0.022 0.000 0.633 297 G HN 0.842 nan 8.290 nan 0.000 0.517 298 E N 2.217 122.424 120.200 0.011 0.000 2.452 298 E HA 0.323 4.673 4.350 0.000 0.000 0.261 298 E C 0.466 177.054 176.600 -0.020 0.000 0.987 298 E CA 0.668 57.068 56.400 0.000 0.000 0.926 298 E CB 0.563 30.263 29.700 -0.000 0.000 0.934 298 E HN 0.733 nan 8.360 nan 0.000 0.452 299 E N 1.719 121.907 120.200 -0.020 0.000 2.277 299 E HA 0.464 4.814 4.350 0.000 0.000 0.266 299 E C 0.052 176.627 176.600 -0.041 0.000 0.901 299 E CA -0.784 55.592 56.400 -0.041 0.000 0.782 299 E CB 1.722 31.405 29.700 -0.028 0.000 1.228 299 E HN 0.405 nan 8.360 nan 0.000 0.424 300 I N -1.290 119.225 120.570 -0.092 0.000 2.566 300 I HA 0.851 5.021 4.170 0.000 0.000 0.303 300 I C -0.332 175.794 176.117 0.016 0.000 0.983 300 I CA -0.726 60.536 61.300 -0.064 0.000 1.235 300 I CB 1.593 39.407 38.000 -0.311 0.000 1.386 300 I HN 0.495 nan 8.210 nan 0.000 0.494 301 A N 3.030 125.957 122.820 0.179 0.000 2.606 301 A HA 0.881 5.201 4.320 0.000 0.000 0.293 301 A C -0.518 177.220 177.584 0.257 0.000 1.082 301 A CA -0.411 51.739 52.037 0.190 0.000 0.685 301 A CB 1.984 21.041 19.000 0.095 0.000 1.284 301 A HN 0.917 nan 8.150 nan 0.000 0.408 302 T N -0.614 114.055 114.554 0.192 0.000 2.663 302 T HA 0.432 4.782 4.350 0.000 0.000 0.305 302 T C -1.551 173.199 174.700 0.084 0.000 1.660 302 T CA -0.636 61.525 62.100 0.101 0.000 0.976 302 T CB 0.891 69.770 68.868 0.018 0.000 1.705 302 T HN 0.770 nan 8.240 nan 0.000 0.494 303 R N 1.891 122.424 120.500 0.055 0.000 2.297 303 R HA 0.350 4.690 4.340 0.000 0.000 0.308 303 R C -1.385 174.972 176.300 0.094 0.000 1.029 303 R CA -1.936 54.209 56.100 0.075 0.000 0.929 303 R CB 1.132 31.479 30.300 0.078 0.000 1.046 303 R HN 0.454 nan 8.270 nan 0.000 0.461 304 P HA -0.239 nan 4.420 nan 0.000 0.218 304 P C 1.052 178.402 177.300 0.082 0.000 1.146 304 P CA 1.219 64.367 63.100 0.081 0.000 0.813 304 P CB 0.034 31.778 31.700 0.074 0.000 0.778 305 F N 1.760 121.691 119.950 -0.031 0.000 2.154 305 F HA -0.221 4.306 4.527 0.001 0.000 0.301 305 F C 2.274 178.032 175.800 -0.069 0.000 1.087 305 F CA 1.693 59.666 58.000 -0.045 0.000 1.274 305 F CB -0.746 38.225 39.000 -0.048 0.000 1.009 305 F HN -0.161 nan 8.300 nan 0.000 0.485 306 Q N 0.383 120.150 119.800 -0.054 0.000 2.135 306 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 306 Q C 2.452 178.306 176.000 -0.243 0.000 0.981 306 Q CA 1.872 57.560 55.803 -0.192 0.000 0.856 306 Q CB -0.618 28.027 28.738 -0.155 0.000 0.902 306 Q HN 0.498 nan 8.270 nan 0.000 0.425 307 L N -0.733 120.396 121.223 -0.156 0.000 2.127 307 L HA -0.057 4.283 4.340 0.000 0.000 0.203 307 L C 2.403 179.185 176.870 -0.147 0.000 1.080 307 L CA 0.366 55.133 54.840 -0.122 0.000 0.768 307 L CB -0.494 41.547 42.059 -0.031 0.000 0.924 307 L HN -0.031 nan 8.230 nan 0.000 0.444 308 V N 0.258 120.076 119.914 -0.160 0.000 2.392 308 V HA -0.243 3.877 4.120 0.000 0.000 0.249 308 V C 2.270 178.214 176.094 -0.251 0.000 1.059 308 V CA 2.328 64.531 62.300 -0.162 0.000 1.051 308 V CB -0.969 30.785 31.823 -0.116 0.000 0.658 308 V HN 0.634 nan 8.190 nan 0.000 0.455 309 T N -2.230 112.062 114.554 -0.437 0.000 3.324 309 T HA 0.432 4.783 4.350 0.000 0.000 0.250 309 T C 1.270 175.791 174.700 -0.297 0.000 1.059 309 T CA 0.655 62.489 62.100 -0.445 0.000 0.951 309 T CB 0.231 68.643 68.868 -0.760 0.000 1.030 309 T HN 0.843 nan 8.240 nan 0.000 0.576 310 G N 1.359 110.028 108.800 -0.217 0.000 2.201 310 G HA2 -0.199 3.761 3.960 0.000 0.000 0.212 310 G HA3 -0.199 3.761 3.960 0.000 0.000 0.212 310 G C 0.141 174.943 174.900 -0.162 0.000 0.994 310 G CA -0.655 44.350 45.100 -0.157 0.000 0.644 310 G HN 0.641 nan 8.290 nan 0.000 0.508 311 R N 0.521 120.899 120.500 -0.204 0.000 2.500 311 R HA 0.628 4.968 4.340 0.000 0.000 0.275 311 R C -0.520 175.697 176.300 -0.138 0.000 1.051 311 R CA 0.091 56.066 56.100 -0.207 0.000 1.088 311 R CB 1.030 31.163 30.300 -0.280 0.000 1.063 311 R HN 0.126 nan 8.270 nan 0.000 0.511 312 T N 1.369 115.856 114.554 -0.112 0.000 2.824 312 T HA 0.236 4.587 4.350 0.000 0.000 0.282 312 T C -1.351 173.373 174.700 0.039 0.000 0.993 312 T CA -0.553 61.537 62.100 -0.016 0.000 0.967 312 T CB 1.001 69.874 68.868 0.008 0.000 0.960 312 T HN 0.339 nan 8.240 nan 0.000 0.441 313 W N 4.262 125.531 121.300 -0.052 0.000 2.376 313 W HA 0.557 5.217 4.660 0.000 0.000 0.312 313 W C -0.193 176.306 176.519 -0.033 0.000 1.060 313 W CA -1.294 56.020 57.345 -0.050 0.000 1.221 313 W CB 0.797 30.228 29.460 -0.048 0.000 1.281 313 W HN 0.610 nan 8.180 nan 0.000 0.456 314 K N 2.100 122.677 120.400 0.295 0.000 2.349 314 K HA 0.896 5.216 4.320 0.000 0.000 0.243 314 K C -0.128 176.523 176.600 0.084 0.000 1.058 314 K CA -1.033 55.329 56.287 0.126 0.000 0.871 314 K CB 2.259 34.817 32.500 0.097 0.000 1.337 314 K HN 0.477 nan 8.250 nan 0.000 0.469 315 G N -0.535 108.291 108.800 0.043 0.000 2.682 315 G HA2 0.571 4.532 3.960 0.000 0.000 0.290 315 G HA3 0.571 4.532 3.960 0.000 0.000 0.290 315 G C -1.556 173.372 174.900 0.047 0.000 1.425 315 G CA -0.272 44.849 45.100 0.036 0.000 0.807 315 G HN 0.370 nan 8.290 nan 0.000 0.482 316 T N -1.661 112.930 114.554 0.061 0.000 2.889 316 T HA 0.712 5.062 4.350 0.000 0.000 0.315 316 T C -1.423 173.329 174.700 0.087 0.000 1.291 316 T CA 0.284 62.417 62.100 0.055 0.000 1.028 316 T CB 1.558 70.450 68.868 0.040 0.000 1.235 316 T HN 1.731 nan 8.240 nan 0.000 0.491 317 A N 2.566 125.446 122.820 0.099 0.000 2.353 317 A HA 0.733 5.053 4.320 0.000 0.000 0.299 317 A C -0.142 177.598 177.584 0.260 0.000 1.089 317 A CA -0.507 51.636 52.037 0.176 0.000 0.736 317 A CB 0.181 19.265 19.000 0.140 0.000 1.195 317 A HN 1.643 nan 8.150 nan 0.000 0.447 318 F N 2.297 122.336 119.950 0.149 0.000 3.067 318 F HA -0.241 4.286 4.527 0.000 0.000 0.279 318 F C 1.415 177.311 175.800 0.160 0.000 0.945 318 F CA 1.609 59.706 58.000 0.161 0.000 0.948 318 F CB -0.869 38.117 39.000 -0.024 0.000 0.898 318 F HN 2.158 nan 8.300 nan 0.000 0.746 319 G N 0.114 108.896 108.800 -0.030 0.000 2.212 319 G HA2 0.053 4.013 3.960 0.000 0.000 0.267 319 G HA3 0.053 4.013 3.960 0.000 0.000 0.267 319 G C 2.252 176.792 174.900 -0.599 0.000 1.002 319 G CA 1.235 46.156 45.100 -0.298 0.000 0.729 319 G HN 2.386 nan 8.290 nan 0.000 0.517 320 G N -2.380 106.249 108.800 -0.286 0.000 2.168 320 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 320 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 320 G C 0.432 175.184 174.900 -0.246 0.000 0.977 320 G CA 0.546 45.492 45.100 -0.256 0.000 0.659 320 G HN 1.184 nan 8.290 nan 0.000 0.533 321 W N 1.185 122.449 121.300 -0.060 0.000 2.303 321 W HA 0.529 5.190 4.660 0.000 0.000 0.318 321 W C 0.973 177.545 176.519 0.088 0.000 1.362 321 W CA -0.757 56.566 57.345 -0.038 0.000 1.234 321 W CB 0.639 29.989 29.460 -0.184 0.000 1.248 321 W HN -0.045 nan 8.180 nan 0.000 0.546 322 K N 3.086 123.670 120.400 0.307 0.000 2.294 322 K HA -0.018 4.302 4.320 0.000 0.000 0.288 322 K C 1.400 178.143 176.600 0.237 0.000 1.072 322 K CA 0.100 56.513 56.287 0.210 0.000 0.960 322 K CB 0.624 33.210 32.500 0.144 0.000 1.043 322 K HN 0.648 nan 8.250 nan 0.000 0.455 323 S N 1.919 117.769 115.700 0.251 0.000 2.389 323 S HA -0.238 4.232 4.470 0.000 0.000 0.229 323 S C 1.850 176.521 174.600 0.118 0.000 1.048 323 S CA 1.841 60.182 58.200 0.235 0.000 1.117 323 S CB -0.518 62.713 63.200 0.052 0.000 1.020 323 S HN 0.362 nan 8.310 nan 0.000 0.430 324 V N 3.823 123.774 119.914 0.061 0.000 2.407 324 V HA -0.188 3.932 4.120 0.000 0.000 0.248 324 V C 2.889 179.006 176.094 0.039 0.000 1.055 324 V CA 2.188 64.509 62.300 0.035 0.000 1.049 324 V CB -1.124 30.711 31.823 0.020 0.000 0.662 324 V HN 0.857 nan 8.190 nan 0.000 0.455 325 E N -0.475 119.759 120.200 0.057 0.000 2.250 325 E HA -0.068 4.282 4.350 0.000 0.000 0.192 325 E C 2.096 178.721 176.600 0.042 0.000 0.986 325 E CA 1.150 57.580 56.400 0.049 0.000 0.849 325 E CB -0.163 29.573 29.700 0.060 0.000 0.797 325 E HN 0.488 nan 8.360 nan 0.000 0.482 326 S N 0.877 116.614 115.700 0.062 0.000 2.371 326 S HA -0.038 4.433 4.470 0.000 0.000 0.221 326 S C 2.125 176.630 174.600 -0.158 0.000 1.036 326 S CA 0.750 58.939 58.200 -0.018 0.000 0.965 326 S CB -0.057 63.201 63.200 0.097 0.000 0.845 326 S HN 0.109 nan 8.310 nan 0.000 0.475 327 V N 3.151 123.017 119.914 -0.081 0.000 2.324 327 V HA -0.150 3.970 4.120 0.000 0.000 0.250 327 V C -0.834 175.207 176.094 -0.088 0.000 1.060 327 V CA 1.908 64.152 62.300 -0.093 0.000 1.042 327 V CB -1.759 30.077 31.823 0.021 0.000 0.650 327 V HN 0.342 nan 8.190 nan 0.000 0.450 328 P HA -0.116 nan 4.420 nan 0.000 0.217 328 P C 1.585 178.858 177.300 -0.046 0.000 1.150 328 P CA 1.318 64.398 63.100 -0.033 0.000 0.832 328 P CB -0.044 31.648 31.700 -0.013 0.000 0.787 329 K N -0.689 119.669 120.400 -0.069 0.000 2.155 329 K HA -0.017 4.303 4.320 0.000 0.000 0.203 329 K C 2.008 178.545 176.600 -0.104 0.000 1.052 329 K CA 0.980 57.226 56.287 -0.069 0.000 0.948 329 K CB -0.576 31.889 32.500 -0.060 0.000 0.728 329 K HN 0.172 nan 8.250 nan 0.000 0.448 330 L N 0.589 121.695 121.223 -0.196 0.000 2.093 330 L HA -0.162 4.179 4.340 0.000 0.000 0.208 330 L C 2.314 179.129 176.870 -0.093 0.000 1.085 330 L CA 0.789 55.496 54.840 -0.221 0.000 0.755 330 L CB -0.472 41.356 42.059 -0.384 0.000 0.904 330 L HN -0.027 nan 8.230 nan 0.000 0.435 331 V N -0.775 119.106 119.914 -0.056 0.000 2.343 331 V HA -0.269 3.851 4.120 0.000 0.000 0.247 331 V C 2.571 178.711 176.094 0.077 0.000 1.051 331 V CA 2.035 64.357 62.300 0.037 0.000 1.036 331 V CB -0.344 31.494 31.823 0.025 0.000 0.654 331 V HN 0.381 nan 8.190 nan 0.000 0.451 332 S N -0.727 114.983 115.700 0.015 0.000 2.382 332 S HA -0.205 4.265 4.470 0.000 0.000 0.228 332 S C 1.913 176.510 174.600 -0.004 0.000 1.027 332 S CA 1.338 59.539 58.200 0.002 0.000 0.991 332 S CB -0.263 62.933 63.200 -0.008 0.000 0.823 332 S HN 0.669 nan 8.310 nan 0.000 0.469 333 E N -0.285 119.915 120.200 0.000 0.000 2.150 333 E HA -0.157 4.194 4.350 0.000 0.000 0.193 333 E C 1.778 178.387 176.600 0.014 0.000 0.985 333 E CA 0.935 57.335 56.400 -0.001 0.000 0.814 333 E CB -0.140 29.555 29.700 -0.009 0.000 0.752 333 E HN 0.679 nan 8.360 nan 0.000 0.466 334 Y N 0.872 121.124 120.300 -0.080 0.000 2.184 334 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 334 Y C 2.029 177.905 175.900 -0.040 0.000 1.129 334 Y CA 1.276 59.338 58.100 -0.064 0.000 1.144 334 Y CB -0.111 38.310 38.460 -0.064 0.000 0.995 334 Y HN -0.070 nan 8.280 nan 0.000 0.513 335 M N 0.305 119.728 119.600 -0.295 0.000 2.213 335 M HA -0.137 4.343 4.480 0.000 0.000 0.263 335 M C 2.036 178.186 176.300 -0.249 0.000 1.062 335 M CA 1.847 56.931 55.300 -0.360 0.000 1.105 335 M CB -1.628 30.888 32.600 -0.140 0.000 1.385 335 M HN 0.536 nan 8.290 nan 0.000 0.417 336 S N -1.119 114.491 115.700 -0.151 0.000 2.605 336 S HA 0.159 4.629 4.470 0.000 0.000 0.217 336 S C 0.723 175.266 174.600 -0.096 0.000 0.958 336 S CA -0.119 58.021 58.200 -0.101 0.000 0.919 336 S CB 0.110 63.278 63.200 -0.053 0.000 0.780 336 S HN 0.318 nan 8.310 nan 0.000 0.507 337 K N 0.422 120.740 120.400 -0.136 0.000 3.407 337 K HA -0.183 4.137 4.320 0.000 0.000 0.312 337 K C 0.884 177.461 176.600 -0.039 0.000 1.302 337 K CA 1.258 57.488 56.287 -0.095 0.000 0.931 337 K CB -1.969 30.481 32.500 -0.083 0.000 1.257 337 K HN 0.567 nan 8.250 nan 0.000 0.454 338 K N 0.810 121.195 120.400 -0.025 0.000 2.103 338 K HA 0.017 4.337 4.320 0.000 0.000 0.204 338 K C 0.920 177.517 176.600 -0.004 0.000 1.052 338 K CA 1.391 57.679 56.287 0.001 0.000 0.945 338 K CB 0.153 32.665 32.500 0.020 0.000 0.722 338 K HN 0.491 nan 8.250 nan 0.000 0.443 339 I N -1.729 118.828 120.570 -0.021 0.000 2.957 339 I HA 0.406 4.576 4.170 0.000 0.000 0.310 339 I C -1.280 174.896 176.117 0.099 0.000 1.063 339 I CA -1.303 59.965 61.300 -0.052 0.000 1.033 339 I CB 2.107 39.928 38.000 -0.300 0.000 1.230 339 I HN -0.235 nan 8.210 nan 0.000 0.447 340 K N 2.349 122.850 120.400 0.169 0.000 2.118 340 K HA 0.653 4.973 4.320 0.000 0.000 0.254 340 K C -0.339 176.499 176.600 0.396 0.000 0.961 340 K CA -0.769 55.685 56.287 0.279 0.000 0.876 340 K CB 2.681 35.300 32.500 0.197 0.000 1.077 340 K HN 0.543 nan 8.250 nan 0.000 0.440 341 V N 0.377 120.496 119.914 0.342 0.000 3.359 341 V HA -0.106 4.014 4.120 0.000 0.000 0.204 341 V C 0.716 176.968 176.094 0.265 0.000 1.410 341 V CA 0.353 62.764 62.300 0.185 0.000 1.303 341 V CB 0.133 31.661 31.823 -0.491 0.000 1.198 341 V HN 0.667 nan 8.190 nan 0.000 0.531 342 D N 1.309 121.827 120.400 0.197 0.000 2.133 342 D HA -0.210 4.430 4.640 0.000 0.000 0.195 342 D C 1.863 178.257 176.300 0.156 0.000 0.997 342 D CA 1.675 55.771 54.000 0.161 0.000 0.840 342 D CB -0.106 40.790 40.800 0.160 0.000 0.947 342 D HN 0.451 nan 8.370 nan 0.000 0.452 343 E N -0.735 119.547 120.200 0.136 0.000 2.331 343 E HA -0.115 4.235 4.350 0.000 0.000 0.199 343 E C 1.551 178.225 176.600 0.122 0.000 1.008 343 E CA 0.431 56.854 56.400 0.037 0.000 0.843 343 E CB -0.298 29.266 29.700 -0.226 0.000 0.761 343 E HN 0.400 nan 8.360 nan 0.000 0.507 344 F N -0.417 119.667 119.950 0.223 0.000 2.512 344 F HA 0.019 4.546 4.527 0.000 0.000 0.296 344 F C 0.658 176.514 175.800 0.094 0.000 1.110 344 F CA 0.084 58.178 58.000 0.157 0.000 1.446 344 F CB 0.311 39.357 39.000 0.077 0.000 1.092 344 F HN -0.250 nan 8.300 nan 0.000 0.554 345 V N 1.543 121.597 119.914 0.232 0.000 2.415 345 V HA 0.030 4.150 4.120 0.000 0.000 0.267 345 V C 1.068 177.222 176.094 0.100 0.000 1.042 345 V CA 0.695 63.083 62.300 0.146 0.000 1.000 345 V CB 0.339 32.222 31.823 0.099 0.000 1.015 345 V HN 0.401 nan 8.190 nan 0.000 0.478 346 T N 0.671 115.298 114.554 0.120 0.000 2.990 346 T HA 0.233 4.583 4.350 0.000 0.000 0.249 346 T C 0.430 175.015 174.700 -0.191 0.000 1.039 346 T CA 0.243 62.359 62.100 0.028 0.000 1.036 346 T CB 0.133 69.095 68.868 0.156 0.000 0.994 346 T HN 0.647 nan 8.240 nan 0.000 0.489 347 H N 0.132 119.225 119.070 0.039 0.000 2.980 347 H HA 0.670 5.226 4.556 0.000 0.000 0.367 347 H C -1.027 174.316 175.328 0.025 0.000 1.206 347 H CA -0.925 55.140 56.048 0.028 0.000 1.126 347 H CB 1.362 31.138 29.762 0.024 0.000 1.838 347 H HN 0.008 nan 8.280 nan 0.000 0.552 348 N N 1.373 120.158 118.700 0.141 0.000 2.260 348 N HA 0.517 5.257 4.740 0.000 0.000 0.293 348 N C -1.374 174.183 175.510 0.079 0.000 1.058 348 N CA -0.421 52.680 53.050 0.085 0.000 0.824 348 N CB 2.613 41.132 38.487 0.052 0.000 1.551 348 N HN 0.326 nan 8.380 nan 0.000 0.475 349 L N 0.255 121.516 121.223 0.063 0.000 2.403 349 L HA 0.512 4.853 4.340 0.000 0.000 0.253 349 L C 0.413 177.320 176.870 0.060 0.000 1.045 349 L CA -0.891 53.983 54.840 0.057 0.000 0.845 349 L CB 1.963 44.051 42.059 0.047 0.000 1.447 349 L HN 0.527 nan 8.230 nan 0.000 0.411 350 S N -0.794 114.945 115.700 0.065 0.000 2.672 350 S HA 0.313 4.783 4.470 0.000 0.000 0.276 350 S C 0.732 175.421 174.600 0.149 0.000 1.207 350 S CA -0.444 57.811 58.200 0.091 0.000 1.002 350 S CB 1.028 64.272 63.200 0.074 0.000 0.998 350 S HN 0.511 nan 8.310 nan 0.000 0.542 351 F N 1.496 121.433 119.950 -0.022 0.000 2.126 351 F HA -0.088 4.440 4.527 0.000 0.000 0.299 351 F C 1.635 177.410 175.800 -0.040 0.000 1.096 351 F CA 1.640 59.618 58.000 -0.037 0.000 1.255 351 F CB -0.915 38.070 39.000 -0.025 0.000 0.997 351 F HN 0.629 nan 8.300 nan 0.000 0.479 352 D N 0.100 120.492 120.400 -0.014 0.000 2.218 352 D HA -0.152 4.488 4.640 0.000 0.000 0.204 352 D C 1.454 177.692 176.300 -0.103 0.000 0.976 352 D CA 1.174 55.100 54.000 -0.124 0.000 0.853 352 D CB -0.305 40.467 40.800 -0.046 0.000 0.939 352 D HN 0.509 nan 8.370 nan 0.000 0.481 353 E N 0.001 120.176 120.200 -0.041 0.000 2.419 353 E HA 0.126 4.477 4.350 0.000 0.000 0.190 353 E C 1.683 178.267 176.600 -0.027 0.000 1.040 353 E CA -0.322 56.062 56.400 -0.026 0.000 0.900 353 E CB 0.367 30.070 29.700 0.005 0.000 1.054 353 E HN 0.256 nan 8.360 nan 0.000 0.462 354 I N 1.340 121.869 120.570 -0.067 0.000 2.315 354 I HA -0.331 3.839 4.170 0.000 0.000 0.251 354 I C 1.518 177.657 176.117 0.038 0.000 1.125 354 I CA 1.148 62.410 61.300 -0.063 0.000 1.392 354 I CB 0.121 38.011 38.000 -0.182 0.000 1.065 354 I HN 0.165 nan 8.210 nan 0.000 0.424 355 N N 1.215 119.929 118.700 0.023 0.000 2.289 355 N HA -0.178 4.562 4.740 0.000 0.000 0.184 355 N C 1.570 177.159 175.510 0.131 0.000 1.016 355 N CA 1.057 54.166 53.050 0.098 0.000 0.872 355 N CB -0.155 38.323 38.487 -0.016 0.000 0.973 355 N HN 0.517 nan 8.380 nan 0.000 0.433 356 K N 0.819 121.253 120.400 0.056 0.000 2.211 356 K HA 0.030 4.351 4.320 0.000 0.000 0.203 356 K C 2.031 178.640 176.600 0.015 0.000 1.050 356 K CA 0.881 57.187 56.287 0.031 0.000 0.945 356 K CB 0.003 32.508 32.500 0.007 0.000 0.732 356 K HN 0.097 nan 8.250 nan 0.000 0.451 357 A N 0.913 123.734 122.820 0.002 0.000 1.902 357 A HA -0.128 4.192 4.320 0.000 0.000 0.217 357 A C 1.876 179.393 177.584 -0.113 0.000 1.181 357 A CA 1.191 53.173 52.037 -0.093 0.000 0.623 357 A CB -0.622 18.279 19.000 -0.164 0.000 0.818 357 A HN 0.179 nan 8.150 nan 0.000 0.443 358 F N 0.114 120.052 119.950 -0.020 0.000 2.186 358 F HA -0.095 4.432 4.527 0.000 0.000 0.299 358 F C 2.447 178.280 175.800 0.055 0.000 1.090 358 F CA 1.739 59.754 58.000 0.024 0.000 1.307 358 F CB -0.263 38.745 39.000 0.012 0.000 1.019 358 F HN 0.290 nan 8.300 nan 0.000 0.489 359 E N 0.253 120.574 120.200 0.203 0.000 2.077 359 E HA -0.191 4.159 4.350 0.000 0.000 0.193 359 E C 2.274 178.910 176.600 0.061 0.000 0.989 359 E CA 1.104 57.581 56.400 0.129 0.000 0.800 359 E CB -0.322 29.418 29.700 0.067 0.000 0.746 359 E HN 0.377 nan 8.360 nan 0.000 0.452 360 L N 0.432 121.647 121.223 -0.014 0.000 2.083 360 L HA -0.177 4.163 4.340 0.000 0.000 0.209 360 L C 2.600 179.448 176.870 -0.036 0.000 1.083 360 L CA 0.879 55.660 54.840 -0.098 0.000 0.752 360 L CB -0.226 41.670 42.059 -0.271 0.000 0.899 360 L HN 0.278 nan 8.230 nan 0.000 0.433 361 M N -0.983 118.622 119.600 0.008 0.000 2.077 361 M HA -0.269 4.212 4.480 0.000 0.000 0.261 361 M C 2.363 178.748 176.300 0.143 0.000 1.070 361 M CA 1.787 57.118 55.300 0.053 0.000 1.125 361 M CB -0.392 32.225 32.600 0.028 0.000 1.339 361 M HN 0.259 nan 8.290 nan 0.000 0.409 362 H N -0.486 118.619 119.070 0.060 0.000 2.390 362 H HA -0.151 4.406 4.556 0.000 0.000 0.298 362 H C 1.924 177.279 175.328 0.046 0.000 1.106 362 H CA 1.628 57.719 56.048 0.072 0.000 1.297 362 H CB 0.122 29.937 29.762 0.088 0.000 1.375 362 H HN 0.588 nan 8.280 nan 0.000 0.509 363 S N -0.812 114.933 115.700 0.074 0.000 2.522 363 S HA 0.085 4.555 4.470 0.000 0.000 0.227 363 S C 1.743 176.356 174.600 0.022 0.000 0.986 363 S CA 0.507 58.696 58.200 -0.019 0.000 0.929 363 S CB 0.122 63.296 63.200 -0.044 0.000 0.769 363 S HN 0.747 nan 8.310 nan 0.000 0.529 364 G N 1.697 110.530 108.800 0.055 0.000 2.168 364 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 364 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 364 G C 0.715 175.638 174.900 0.038 0.000 0.997 364 G CA 0.745 45.876 45.100 0.051 0.000 0.708 364 G HN 0.587 nan 8.290 nan 0.000 0.520 365 K N 0.188 120.603 120.400 0.025 0.000 2.167 365 K HA 0.165 4.485 4.320 0.000 0.000 0.203 365 K C 1.865 178.529 176.600 0.107 0.000 1.052 365 K CA 1.130 57.447 56.287 0.050 0.000 0.956 365 K CB 0.034 32.555 32.500 0.035 0.000 0.735 365 K HN 0.630 nan 8.250 nan 0.000 0.451 366 S N -0.712 115.026 115.700 0.063 0.000 2.747 366 S HA 0.361 4.831 4.470 0.000 0.000 0.300 366 S C 0.772 175.442 174.600 0.116 0.000 1.121 366 S CA -0.952 57.329 58.200 0.136 0.000 0.995 366 S CB 1.173 64.385 63.200 0.021 0.000 1.113 366 S HN -0.144 nan 8.310 nan 0.000 0.547 367 I N -0.356 120.305 120.570 0.151 0.000 3.345 367 I HA 0.399 4.569 4.170 0.000 0.000 0.258 367 I C 0.458 176.661 176.117 0.143 0.000 1.134 367 I CA 0.680 62.065 61.300 0.141 0.000 1.457 367 I CB -0.342 37.752 38.000 0.156 0.000 1.425 367 I HN 0.541 nan 8.210 nan 0.000 0.461 368 R N 0.529 121.125 120.500 0.161 0.000 2.548 368 R HA 0.434 4.774 4.340 0.000 0.000 0.280 368 R C -1.186 175.188 176.300 0.124 0.000 1.061 368 R CA -0.275 55.897 56.100 0.120 0.000 0.915 368 R CB 2.030 32.404 30.300 0.125 0.000 1.210 368 R HN -0.023 nan 8.270 nan 0.000 0.442 369 T N 2.132 116.727 114.554 0.067 0.000 2.772 369 T HA 0.323 4.673 4.350 0.000 0.000 0.288 369 T C 0.031 174.757 174.700 0.044 0.000 0.994 369 T CA -0.439 61.705 62.100 0.073 0.000 0.951 369 T CB 1.523 70.396 68.868 0.008 0.000 0.933 369 T HN 0.109 nan 8.240 nan 0.000 0.447 370 V N 4.688 124.637 119.914 0.058 0.000 2.432 370 V HA 0.282 4.402 4.120 0.000 0.000 0.275 370 V C 0.207 176.323 176.094 0.038 0.000 1.043 370 V CA -0.600 61.724 62.300 0.038 0.000 0.925 370 V CB 1.366 33.209 31.823 0.033 0.000 0.985 370 V HN 0.659 nan 8.190 nan 0.000 0.466 371 V N 5.762 125.696 119.914 0.034 0.000 2.370 371 V HA 0.306 4.427 4.120 0.000 0.000 0.279 371 V C 0.320 176.427 176.094 0.021 0.000 1.029 371 V CA -0.770 61.556 62.300 0.045 0.000 0.870 371 V CB 1.350 33.213 31.823 0.066 0.000 0.984 371 V HN 0.852 nan 8.190 nan 0.000 0.451 372 K N 5.986 126.401 120.400 0.024 0.000 2.316 372 K HA 0.324 4.644 4.320 0.000 0.000 0.289 372 K C -0.007 176.570 176.600 -0.039 0.000 1.070 372 K CA -0.636 55.645 56.287 -0.010 0.000 0.928 372 K CB 0.471 32.976 32.500 0.008 0.000 1.039 372 K HN 0.457 nan 8.250 nan 0.000 0.480 373 I N 0.000 120.476 120.570 -0.157 0.000 2.984 373 I HA 0.000 4.170 4.170 0.000 0.000 0.288 373 I CA 0.000 61.103 61.300 -0.327 0.000 1.566 373 I CB 0.000 37.726 38.000 -0.456 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494