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 3fns_1_B DATA FIRST_RESID 0 DATA SEQUENCE EFDNVELKDL ANVLSFGEAK LGDNGQKFNF LFHTASSNVW VPSIKcTSES DATA SEQUENCE cESKNHYDSS KSKTYEKDDT PVKLTSKAGT ISGIFSKDLV TIGKLSVXPY DATA SEQUENCE KFIEMTEIVE PFYSESDVDG VFGLGWKDLS IGSIDPYIVE LKTQNKIEQA DATA SEQUENCE VYSIYLPPEN KNKGYLTIGG IEERFFDGPL NYEKLNHDLM WQVDLDXVHF DATA SEQUENCE XGXNXVSSKK ANVILDSATS VITVPTEFFN QFVESASVFK VPFSLYVTTc DATA SEQUENCE GNXTKLPTLE YRSPNKVYTL EPKQYLEPES ALcMLNIVPI DLEXXXKNTF DATA SEQUENCE VLGDPFMRKY FTVYDYDNHT VGFALAK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.504 176.600 -0.161 0.000 1.382 0 E CA 0.000 56.251 56.400 -0.249 0.000 0.976 0 E CB 0.000 29.479 29.700 -0.368 0.000 0.812 1 F N 3.381 123.321 119.950 -0.016 0.000 2.422 1 F HA -0.062 4.465 4.527 -0.001 0.000 0.364 1 F C 0.805 176.611 175.800 0.010 0.000 0.954 1 F CA 0.955 58.961 58.000 0.010 0.000 1.192 1 F CB -0.141 38.883 39.000 0.041 0.000 0.895 1 F HN 0.143 nan 8.300 nan 0.000 0.589 2 D N 2.666 123.191 120.400 0.208 0.000 2.417 2 D HA 0.095 4.734 4.640 -0.001 0.000 0.250 2 D C -0.492 175.877 176.300 0.115 0.000 1.166 2 D CA 0.183 54.254 54.000 0.117 0.000 0.881 2 D CB 0.244 41.097 40.800 0.090 0.000 1.164 2 D HN 0.302 nan 8.370 nan 0.000 0.467 3 N N 2.780 121.533 118.700 0.087 0.000 2.442 3 N HA 0.252 4.991 4.740 -0.001 0.000 0.274 3 N C -1.349 174.243 175.510 0.136 0.000 1.002 3 N CA -0.508 52.606 53.050 0.107 0.000 0.910 3 N CB 2.080 40.576 38.487 0.016 0.000 1.244 3 N HN 0.175 nan 8.380 nan 0.000 0.492 4 V N 2.140 122.131 119.914 0.128 0.000 2.427 4 V HA 0.256 4.375 4.120 -0.001 0.000 0.286 4 V C 0.280 176.522 176.094 0.246 0.000 1.034 4 V CA -0.544 61.842 62.300 0.143 0.000 0.893 4 V CB 1.087 32.930 31.823 0.034 0.000 0.982 4 V HN 0.526 nan 8.190 nan 0.000 0.452 5 E N 5.557 125.917 120.200 0.267 0.000 2.398 5 E HA 0.326 4.676 4.350 -0.001 0.000 0.263 5 E C -0.922 175.734 176.600 0.094 0.000 1.046 5 E CA -0.096 56.396 56.400 0.153 0.000 0.908 5 E CB 1.036 30.818 29.700 0.137 0.000 0.963 5 E HN 0.569 nan 8.360 nan 0.000 0.431 6 L N 2.797 124.015 121.223 -0.008 0.000 2.346 6 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 6 L C -0.079 176.824 176.870 0.054 0.000 1.007 6 L CA -1.038 53.842 54.840 0.066 0.000 0.818 6 L CB 1.214 43.294 42.059 0.036 0.000 1.284 6 L HN 0.244 nan 8.230 nan 0.000 0.424 7 K N 1.031 121.516 120.400 0.142 0.000 2.267 7 K HA 0.358 4.677 4.320 -0.001 0.000 0.246 7 K C -1.100 175.611 176.600 0.184 0.000 0.954 7 K CA -0.870 55.489 56.287 0.119 0.000 0.824 7 K CB 2.310 34.866 32.500 0.094 0.000 1.167 7 K HN 0.556 nan 8.250 nan 0.000 0.431 8 D N 1.280 121.740 120.400 0.101 0.000 2.345 8 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 8 D C 0.237 176.553 176.300 0.027 0.000 1.108 8 D CA -0.245 53.816 54.000 0.102 0.000 0.894 8 D CB 0.681 41.508 40.800 0.045 0.000 1.203 8 D HN 0.158 nan 8.370 nan 0.000 0.430 9 L N 2.624 123.866 121.223 0.031 0.000 2.691 9 L HA 0.432 4.772 4.340 -0.001 0.000 0.185 9 L C 0.224 177.054 176.870 -0.066 0.000 1.081 9 L CA 0.548 55.282 54.840 -0.178 0.000 0.865 9 L CB -0.443 41.182 42.059 -0.723 0.000 1.370 9 L HN 0.644 nan 8.230 nan 0.000 0.488 10 A N -0.107 122.732 122.820 0.031 0.000 3.453 10 A HA 0.360 4.679 4.320 -0.001 0.000 0.262 10 A C 0.393 178.014 177.584 0.061 0.000 1.026 10 A CA -0.065 51.990 52.037 0.030 0.000 0.938 10 A CB -0.339 18.667 19.000 0.010 0.000 1.246 10 A HN 0.494 nan 8.150 nan 0.000 0.546 11 N N -1.315 117.423 118.700 0.063 0.000 2.900 11 N HA -0.177 4.562 4.740 -0.001 0.000 0.240 11 N C 0.031 175.595 175.510 0.090 0.000 0.953 11 N CA 1.381 54.471 53.050 0.066 0.000 0.950 11 N CB -0.648 37.871 38.487 0.053 0.000 1.102 11 N HN 0.880 nan 8.380 nan 0.000 0.593 12 V N 1.702 121.707 119.914 0.152 0.000 2.357 12 V HA 0.527 4.646 4.120 -0.001 0.000 0.284 12 V C -0.131 176.093 176.094 0.217 0.000 1.018 12 V CA -0.509 61.885 62.300 0.157 0.000 0.841 12 V CB 1.540 33.444 31.823 0.136 0.000 0.991 12 V HN 0.173 nan 8.190 nan 0.000 0.437 13 L N 7.071 128.348 121.223 0.090 0.000 2.494 13 L HA 0.555 4.894 4.340 -0.001 0.000 0.251 13 L C 0.333 177.199 176.870 -0.007 0.000 1.119 13 L CA 0.383 55.276 54.840 0.088 0.000 1.026 13 L CB 0.970 43.049 42.059 0.033 0.000 1.370 13 L HN 0.918 nan 8.230 nan 0.000 0.426 14 S N 0.647 116.264 115.700 -0.138 0.000 2.686 14 S HA 0.382 4.851 4.470 -0.001 0.000 0.223 14 S C -0.659 173.738 174.600 -0.337 0.000 0.885 14 S CA -0.577 57.515 58.200 -0.181 0.000 1.115 14 S CB -0.565 62.529 63.200 -0.177 0.000 1.459 14 S HN 0.193 nan 8.310 nan 0.000 0.444 15 F N 1.076 121.096 119.950 0.117 0.000 2.508 15 F HA 0.925 5.452 4.527 -0.001 0.000 0.325 15 F C 0.943 176.823 175.800 0.132 0.000 1.090 15 F CA -0.220 57.823 58.000 0.073 0.000 0.945 15 F CB 2.102 41.113 39.000 0.018 0.000 1.156 15 F HN 0.487 nan 8.300 nan 0.000 0.463 16 G N 1.020 109.989 108.800 0.283 0.000 2.548 16 G HA2 0.439 4.399 3.960 -0.001 0.000 0.301 16 G HA3 0.439 4.399 3.960 -0.001 0.000 0.301 16 G C -2.151 172.894 174.900 0.243 0.000 1.349 16 G CA -0.781 44.522 45.100 0.339 0.000 0.792 16 G HN 0.517 nan 8.290 nan 0.000 0.481 17 E N -0.494 119.886 120.200 0.300 0.000 2.151 17 E HA 0.641 4.991 4.350 -0.001 0.000 0.275 17 E C -0.321 176.474 176.600 0.324 0.000 0.936 17 E CA -0.649 55.896 56.400 0.241 0.000 0.777 17 E CB 1.542 31.344 29.700 0.171 0.000 1.108 17 E HN 0.809 nan 8.360 nan 0.000 0.401 18 A N 4.331 127.390 122.820 0.397 0.000 2.435 18 A HA 0.561 4.880 4.320 -0.001 0.000 0.304 18 A C -1.038 176.784 177.584 0.396 0.000 1.064 18 A CA -0.904 51.362 52.037 0.382 0.000 0.727 18 A CB 1.298 20.515 19.000 0.361 0.000 1.284 18 A HN 0.549 nan 8.150 nan 0.000 0.415 19 K N 0.531 121.101 120.400 0.283 0.000 2.118 19 K HA 0.694 5.013 4.320 -0.001 0.000 0.254 19 K C -1.655 175.096 176.600 0.251 0.000 0.961 19 K CA -0.677 55.775 56.287 0.275 0.000 0.876 19 K CB 1.816 34.435 32.500 0.198 0.000 1.077 19 K HN 0.401 nan 8.250 nan 0.000 0.440 20 L N 0.971 122.360 121.223 0.277 0.000 2.372 20 L HA 0.438 4.777 4.340 -0.001 0.000 0.274 20 L C -0.002 177.029 176.870 0.270 0.000 0.988 20 L CA 0.667 55.610 54.840 0.172 0.000 0.833 20 L CB 1.581 43.634 42.059 -0.009 0.000 1.236 20 L HN 0.980 nan 8.230 nan 0.000 0.410 21 G N 3.124 112.075 108.800 0.253 0.000 2.660 21 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.247 21 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.247 21 G C 0.185 175.223 174.900 0.230 0.000 1.328 21 G CA -0.131 45.149 45.100 0.300 0.000 0.884 21 G HN 0.512 nan 8.290 nan 0.000 0.531 22 D N 0.759 121.287 120.400 0.213 0.000 2.108 22 D HA -0.149 4.490 4.640 -0.001 0.000 0.190 22 D C 2.265 178.648 176.300 0.139 0.000 0.995 22 D CA 1.824 55.919 54.000 0.158 0.000 0.834 22 D CB -0.272 40.613 40.800 0.142 0.000 0.967 22 D HN 0.646 nan 8.370 nan 0.000 0.446 23 N N 0.809 119.593 118.700 0.139 0.000 2.567 23 N HA -0.030 4.709 4.740 -0.001 0.000 0.195 23 N C 0.721 176.305 175.510 0.123 0.000 1.242 23 N CA 0.985 54.103 53.050 0.113 0.000 0.884 23 N CB -0.574 37.969 38.487 0.094 0.000 1.007 23 N HN 0.142 nan 8.380 nan 0.000 0.450 24 G N 1.045 109.937 108.800 0.152 0.000 2.334 24 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.279 24 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.279 24 G C -0.653 174.339 174.900 0.153 0.000 0.918 24 G CA 0.041 45.235 45.100 0.156 0.000 1.314 24 G HN 0.626 nan 8.290 nan 0.000 0.463 25 Q N 0.494 120.419 119.800 0.207 0.000 2.293 25 Q HA 0.301 4.640 4.340 -0.001 0.000 0.263 25 Q C 0.688 176.788 176.000 0.167 0.000 1.002 25 Q CA 0.134 56.035 55.803 0.163 0.000 0.910 25 Q CB 1.085 29.979 28.738 0.259 0.000 1.185 25 Q HN 0.493 nan 8.270 nan 0.000 0.401 26 K N 2.541 122.935 120.400 -0.011 0.000 2.270 26 K HA 0.346 4.666 4.320 -0.001 0.000 0.276 26 K C -0.745 175.693 176.600 -0.271 0.000 1.023 26 K CA 0.169 56.449 56.287 -0.011 0.000 0.955 26 K CB 0.591 33.069 32.500 -0.036 0.000 0.975 26 K HN 0.357 nan 8.250 nan 0.000 0.471 27 F N 0.352 120.235 119.950 -0.111 0.000 2.640 27 F HA 0.298 4.824 4.527 -0.001 0.000 0.324 27 F C 0.104 175.700 175.800 -0.340 0.000 1.077 27 F CA -1.137 56.666 58.000 -0.329 0.000 0.965 27 F CB 1.539 40.120 39.000 -0.699 0.000 1.351 27 F HN 0.340 nan 8.300 nan 0.000 0.487 28 N N 1.560 120.132 118.700 -0.213 0.000 2.469 28 N HA 0.374 5.113 4.740 -0.001 0.000 0.253 28 N C -1.473 173.877 175.510 -0.267 0.000 0.970 28 N CA -0.199 52.757 53.050 -0.157 0.000 0.940 28 N CB 0.880 39.308 38.487 -0.098 0.000 1.128 28 N HN 0.319 nan 8.380 nan 0.000 0.503 29 F N 0.911 120.803 119.950 -0.098 0.000 2.450 29 F HA 0.344 4.870 4.527 -0.001 0.000 0.332 29 F C 0.782 176.426 175.800 -0.259 0.000 1.093 29 F CA -1.020 56.829 58.000 -0.252 0.000 1.003 29 F CB 1.760 40.404 39.000 -0.594 0.000 1.151 29 F HN 0.099 nan 8.300 nan 0.000 0.474 30 L N 5.242 126.525 121.223 0.100 0.000 2.342 30 L HA 0.287 4.626 4.340 -0.001 0.000 0.285 30 L C -0.964 175.820 176.870 -0.142 0.000 1.095 30 L CA -0.148 54.617 54.840 -0.125 0.000 0.843 30 L CB -0.406 41.625 42.059 -0.047 0.000 1.201 30 L HN 0.522 nan 8.230 nan 0.000 0.445 31 F N 5.115 125.053 119.950 -0.021 0.000 2.519 31 F HA 0.105 4.632 4.527 -0.001 0.000 0.375 31 F C 0.899 176.705 175.800 0.010 0.000 1.084 31 F CA 0.133 58.115 58.000 -0.030 0.000 1.147 31 F CB -0.035 38.870 39.000 -0.159 0.000 1.088 31 F HN 0.489 nan 8.300 nan 0.000 0.555 32 H N 2.950 122.093 119.070 0.122 0.000 2.595 32 H HA 0.122 4.678 4.556 -0.001 0.000 0.313 32 H C 0.887 176.279 175.328 0.106 0.000 1.023 32 H CA -0.411 55.678 56.048 0.070 0.000 1.218 32 H CB 1.441 31.244 29.762 0.069 0.000 1.403 32 H HN 0.764 nan 8.280 nan 0.000 0.477 33 T N 0.858 115.416 114.554 0.007 0.000 3.085 33 T HA 0.052 4.401 4.350 -0.001 0.000 0.263 33 T C 1.329 176.065 174.700 0.059 0.000 1.127 33 T CA 0.521 62.643 62.100 0.037 0.000 1.103 33 T CB 0.175 68.987 68.868 -0.093 0.000 0.921 33 T HN 0.456 nan 8.240 nan 0.000 0.510 34 A N 1.037 123.614 122.820 -0.405 0.000 2.545 34 A HA 0.661 4.980 4.320 -0.001 0.000 0.277 34 A C 0.823 178.213 177.584 -0.324 0.000 1.301 34 A CA -0.242 51.611 52.037 -0.308 0.000 0.935 34 A CB -0.023 18.862 19.000 -0.192 0.000 1.093 34 A HN 0.633 nan 8.150 nan 0.000 0.519 35 S N -2.401 113.141 115.700 -0.263 0.000 2.607 35 S HA 0.645 5.114 4.470 -0.001 0.000 0.273 35 S C -0.168 174.511 174.600 0.132 0.000 1.148 35 S CA -0.243 57.979 58.200 0.037 0.000 0.833 35 S CB 1.598 64.936 63.200 0.229 0.000 1.130 35 S HN 0.067 nan 8.310 nan 0.000 0.470 36 S N 0.614 116.429 115.700 0.192 0.000 2.941 36 S HA 0.432 4.902 4.470 -0.001 0.000 0.251 36 S C -0.619 174.070 174.600 0.148 0.000 1.029 36 S CA -0.506 57.792 58.200 0.162 0.000 1.062 36 S CB -0.648 62.637 63.200 0.142 0.000 0.977 36 S HN 0.711 nan 8.310 nan 0.000 0.552 37 N N 0.163 118.970 118.700 0.180 0.000 2.357 37 N HA 0.550 5.289 4.740 -0.001 0.000 0.284 37 N C -1.397 174.063 175.510 -0.083 0.000 1.236 37 N CA -0.653 52.389 53.050 -0.014 0.000 0.774 37 N CB 2.296 40.595 38.487 -0.313 0.000 1.534 37 N HN 0.060 nan 8.380 nan 0.000 0.478 38 V N 0.925 120.672 119.914 -0.278 0.000 2.427 38 V HA 0.669 4.789 4.120 -0.001 0.000 0.286 38 V C -1.624 174.318 176.094 -0.254 0.000 1.034 38 V CA -0.280 61.799 62.300 -0.369 0.000 0.893 38 V CB 0.254 31.491 31.823 -0.976 0.000 0.982 38 V HN 0.642 nan 8.190 nan 0.000 0.452 39 W N 4.949 126.218 121.300 -0.053 0.000 2.656 39 W HA 0.758 5.417 4.660 -0.001 0.000 0.327 39 W C -0.498 176.040 176.519 0.031 0.000 1.041 39 W CA -0.791 56.559 57.345 0.008 0.000 1.229 39 W CB 1.872 31.334 29.460 0.004 0.000 1.397 39 W HN 0.689 nan 8.180 nan 0.000 0.479 40 V N 0.431 120.443 119.914 0.162 0.000 2.925 40 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 40 V C -2.726 173.479 176.094 0.184 0.000 1.104 40 V CA -3.332 58.971 62.300 0.004 0.000 0.954 40 V CB 2.108 33.614 31.823 -0.528 0.000 1.022 40 V HN 0.338 nan 8.190 nan 0.000 0.427 41 P HA 0.272 nan 4.420 nan 0.000 0.282 41 P C 0.027 177.552 177.300 0.375 0.000 1.262 41 P CA 0.271 63.541 63.100 0.283 0.000 0.773 41 P CB 1.012 32.834 31.700 0.205 0.000 0.879 42 S N 3.710 119.615 115.700 0.340 0.000 2.592 42 S HA 0.151 4.620 4.470 -0.001 0.000 0.271 42 S C 1.411 176.206 174.600 0.326 0.000 1.326 42 S CA -0.646 57.756 58.200 0.337 0.000 1.024 42 S CB 0.305 63.650 63.200 0.242 0.000 0.921 42 S HN 0.252 nan 8.310 nan 0.000 0.527 43 I N 1.689 122.370 120.570 0.185 0.000 2.264 43 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 43 I C 1.923 178.012 176.117 -0.047 0.000 1.111 43 I CA 1.536 62.812 61.300 -0.040 0.000 1.382 43 I CB -1.160 36.780 38.000 -0.099 0.000 1.060 43 I HN 0.778 nan 8.210 nan 0.000 0.418 44 K N -0.408 120.001 120.400 0.016 0.000 2.589 44 K HA -0.062 4.257 4.320 -0.001 0.000 0.192 44 K C 0.895 177.527 176.600 0.054 0.000 1.029 44 K CA -0.093 56.205 56.287 0.019 0.000 1.031 44 K CB -0.623 31.892 32.500 0.025 0.000 0.821 44 K HN 0.278 nan 8.250 nan 0.000 0.502 45 c N 2.915 121.576 118.600 0.102 0.000 2.619 45 c HA 0.052 4.621 4.570 -0.001 0.000 0.389 45 c C 1.963 176.109 174.090 0.094 0.000 1.314 45 c CA -0.334 56.073 56.329 0.130 0.000 1.678 45 c CB -0.718 41.921 42.510 0.216 0.000 2.398 45 c HN 0.616 nan 8.230 nan 0.000 0.582 46 T N 3.452 118.047 114.554 0.068 0.000 2.668 46 T HA -0.052 4.298 4.350 -0.001 0.000 0.262 46 T C 1.024 175.760 174.700 0.060 0.000 1.045 46 T CA 0.917 63.046 62.100 0.048 0.000 1.152 46 T CB -0.635 68.254 68.868 0.036 0.000 0.864 46 T HN 0.734 nan 8.240 nan 0.000 0.419 47 S N 1.888 117.631 115.700 0.071 0.000 2.542 47 S HA -0.039 4.431 4.470 -0.001 0.000 0.287 47 S C 1.480 176.124 174.600 0.075 0.000 1.315 47 S CA -0.365 57.876 58.200 0.068 0.000 1.037 47 S CB 0.377 63.623 63.200 0.076 0.000 0.822 47 S HN 0.388 nan 8.310 nan 0.000 0.513 48 E N 1.826 122.058 120.200 0.054 0.000 2.058 48 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 48 E C 2.380 179.010 176.600 0.050 0.000 0.997 48 E CA 1.776 58.201 56.400 0.041 0.000 0.801 48 E CB -0.607 29.106 29.700 0.021 0.000 0.746 48 E HN 0.816 nan 8.360 nan 0.000 0.450 49 S N 0.336 116.085 115.700 0.082 0.000 2.447 49 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 49 S C 2.247 176.886 174.600 0.065 0.000 1.006 49 S CA 0.731 58.985 58.200 0.090 0.000 0.957 49 S CB -0.598 62.750 63.200 0.246 0.000 0.773 49 S HN 0.202 nan 8.310 nan 0.000 0.507 50 c N 2.253 120.938 118.600 0.142 0.000 2.443 50 c HA 0.067 4.636 4.570 -0.001 0.000 0.290 50 c C 2.580 176.723 174.090 0.088 0.000 1.476 50 c CA 0.312 56.727 56.329 0.143 0.000 1.772 50 c CB -1.429 41.222 42.510 0.235 0.000 1.714 50 c HN 0.632 nan 8.230 nan 0.000 0.562 51 E N -0.387 119.851 120.200 0.064 0.000 2.076 51 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 51 E C 2.135 178.773 176.600 0.063 0.000 0.979 51 E CA 1.008 57.467 56.400 0.098 0.000 0.807 51 E CB -0.240 29.489 29.700 0.049 0.000 0.761 51 E HN 0.491 nan 8.360 nan 0.000 0.454 52 S N 0.125 115.800 115.700 -0.041 0.000 2.575 52 S HA 0.029 4.499 4.470 -0.001 0.000 0.215 52 S C 0.319 174.829 174.600 -0.150 0.000 0.966 52 S CA -0.106 58.050 58.200 -0.074 0.000 0.911 52 S CB 0.120 63.264 63.200 -0.092 0.000 0.780 52 S HN -0.115 nan 8.310 nan 0.000 0.514 53 K N 3.233 123.492 120.400 -0.235 0.000 2.350 53 K HA 0.265 4.585 4.320 -0.001 0.000 0.279 53 K C -0.115 176.198 176.600 -0.479 0.000 1.027 53 K CA -0.297 55.779 56.287 -0.353 0.000 0.969 53 K CB 0.066 32.353 32.500 -0.355 0.000 0.954 53 K HN 0.201 nan 8.250 nan 0.000 0.474 54 N N 2.632 121.098 118.700 -0.390 0.000 2.357 54 N HA -0.051 4.689 4.740 -0.001 0.000 0.257 54 N C -0.328 174.887 175.510 -0.491 0.000 1.250 54 N CA 0.405 53.175 53.050 -0.466 0.000 0.862 54 N CB 0.073 38.153 38.487 -0.679 0.000 1.066 54 N HN 0.402 nan 8.380 nan 0.000 0.468 55 H N 0.153 119.117 119.070 -0.177 0.000 2.595 55 H HA 0.312 4.867 4.556 -0.001 0.000 0.346 55 H C -0.778 174.712 175.328 0.271 0.000 1.181 55 H CA -0.610 55.490 56.048 0.087 0.000 1.242 55 H CB 1.011 30.805 29.762 0.053 0.000 1.652 55 H HN 0.483 nan 8.280 nan 0.000 0.548 56 Y N 1.166 121.756 120.300 0.484 0.000 2.331 56 Y HA 0.237 4.787 4.550 -0.001 0.000 0.338 56 Y C -0.897 175.129 175.900 0.210 0.000 0.992 56 Y CA -0.871 57.471 58.100 0.404 0.000 1.121 56 Y CB 1.097 39.776 38.460 0.365 0.000 1.184 56 Y HN 0.594 nan 8.280 nan 0.000 0.469 57 D N 4.208 124.274 120.400 -0.558 0.000 2.453 57 D HA 0.192 4.831 4.640 -0.001 0.000 0.238 57 D C 0.265 176.003 176.300 -0.937 0.000 1.088 57 D CA 0.015 53.672 54.000 -0.571 0.000 0.854 57 D CB 1.759 42.414 40.800 -0.242 0.000 1.076 57 D HN 0.799 nan 8.370 nan 0.000 0.533 58 S N 1.915 117.012 115.700 -1.005 0.000 2.404 58 S HA -0.273 4.196 4.470 -0.001 0.000 0.230 58 S C 2.131 176.445 174.600 -0.476 0.000 1.046 58 S CA 2.137 59.773 58.200 -0.939 0.000 1.135 58 S CB -0.403 62.148 63.200 -1.081 0.000 1.056 58 S HN 0.739 nan 8.310 nan 0.000 0.426 59 S N 2.082 117.594 115.700 -0.313 0.000 2.407 59 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 59 S C 1.360 175.924 174.600 -0.061 0.000 1.036 59 S CA 1.058 59.183 58.200 -0.124 0.000 1.013 59 S CB -0.475 62.671 63.200 -0.089 0.000 0.820 59 S HN 0.382 nan 8.310 nan 0.000 0.476 60 K N 1.394 121.741 120.400 -0.087 0.000 2.458 60 K HA 0.289 4.609 4.320 -0.001 0.000 0.194 60 K C 0.419 177.038 176.600 0.032 0.000 1.024 60 K CA 0.140 56.413 56.287 -0.024 0.000 1.108 60 K CB -0.142 32.339 32.500 -0.031 0.000 0.846 60 K HN 0.389 nan 8.250 nan 0.000 0.518 61 S N 1.683 117.417 115.700 0.057 0.000 2.640 61 S HA 0.199 4.669 4.470 -0.001 0.000 0.320 61 S C 0.905 175.619 174.600 0.190 0.000 1.097 61 S CA -0.774 57.519 58.200 0.156 0.000 1.092 61 S CB 0.926 64.284 63.200 0.264 0.000 0.988 61 S HN 0.290 nan 8.310 nan 0.000 0.470 62 K N 2.381 122.874 120.400 0.155 0.000 2.217 62 K HA -0.044 4.276 4.320 -0.001 0.000 0.202 62 K C 1.298 177.996 176.600 0.164 0.000 1.051 62 K CA 1.553 57.927 56.287 0.145 0.000 0.952 62 K CB -0.817 31.743 32.500 0.100 0.000 0.736 62 K HN 0.626 nan 8.250 nan 0.000 0.453 63 T N -1.429 113.234 114.554 0.183 0.000 3.163 63 T HA -0.105 4.244 4.350 -0.001 0.000 0.260 63 T C 0.449 175.277 174.700 0.215 0.000 1.156 63 T CA -0.313 61.890 62.100 0.172 0.000 1.072 63 T CB -0.647 68.322 68.868 0.169 0.000 0.937 63 T HN 0.291 nan 8.240 nan 0.000 0.528 64 Y N 3.223 123.614 120.300 0.151 0.000 2.702 64 Y HA 0.221 4.770 4.550 -0.001 0.000 0.336 64 Y C -0.107 175.850 175.900 0.095 0.000 1.235 64 Y CA -0.844 57.356 58.100 0.166 0.000 1.492 64 Y CB 0.242 38.812 38.460 0.183 0.000 1.308 64 Y HN 0.272 nan 8.280 nan 0.000 0.589 65 E N 5.856 125.662 120.200 -0.656 0.000 2.373 65 E HA 0.168 4.517 4.350 -0.001 0.000 0.251 65 E C -1.077 175.016 176.600 -0.845 0.000 0.923 65 E CA -1.069 54.961 56.400 -0.616 0.000 0.798 65 E CB 1.062 30.602 29.700 -0.267 0.000 1.303 65 E HN 0.570 nan 8.360 nan 0.000 0.412 66 K N 2.452 122.292 120.400 -0.935 0.000 2.559 66 K HA -0.118 4.202 4.320 -0.001 0.000 0.279 66 K C -0.179 176.286 176.600 -0.225 0.000 0.967 66 K CA 0.777 56.778 56.287 -0.477 0.000 1.000 66 K CB 0.732 33.138 32.500 -0.156 0.000 0.890 66 K HN 0.463 nan 8.250 nan 0.000 0.501 67 D N 1.070 121.422 120.400 -0.080 0.000 2.829 67 D HA -0.016 4.623 4.640 -0.001 0.000 0.250 67 D C -0.328 175.982 176.300 0.017 0.000 1.304 67 D CA 0.497 54.465 54.000 -0.053 0.000 1.197 67 D CB 0.249 41.009 40.800 -0.066 0.000 1.501 67 D HN 0.748 nan 8.370 nan 0.000 0.424 68 D N 0.474 120.916 120.400 0.070 0.000 3.059 68 D HA -0.128 4.512 4.640 -0.001 0.000 0.213 68 D C -0.537 175.804 176.300 0.069 0.000 1.144 68 D CA 1.032 55.077 54.000 0.075 0.000 0.975 68 D CB -1.933 38.906 40.800 0.065 0.000 1.125 68 D HN 0.238 nan 8.370 nan 0.000 0.412 69 T N 1.683 116.297 114.554 0.101 0.000 2.867 69 T HA 0.273 4.622 4.350 -0.001 0.000 0.297 69 T C -2.260 172.503 174.700 0.104 0.000 0.989 69 T CA -0.665 61.507 62.100 0.120 0.000 1.159 69 T CB 1.046 70.022 68.868 0.180 0.000 0.928 69 T HN -0.061 nan 8.240 nan 0.000 0.538 70 P HA 0.216 nan 4.420 nan 0.000 0.262 70 P C -0.772 176.530 177.300 0.003 0.000 1.199 70 P CA -0.082 63.032 63.100 0.023 0.000 0.763 70 P CB 0.486 32.202 31.700 0.027 0.000 0.790 71 V N 4.877 124.752 119.914 -0.065 0.000 2.709 71 V HA 0.641 4.760 4.120 -0.001 0.000 0.308 71 V C -1.153 174.923 176.094 -0.029 0.000 1.062 71 V CA -0.688 61.552 62.300 -0.100 0.000 0.901 71 V CB 1.798 33.401 31.823 -0.367 0.000 1.003 71 V HN 0.571 nan 8.190 nan 0.000 0.425 72 K N 5.583 125.997 120.400 0.023 0.000 2.553 72 K HA 0.730 5.049 4.320 -0.001 0.000 0.250 72 K C -1.778 174.870 176.600 0.079 0.000 0.953 72 K CA -0.739 55.580 56.287 0.054 0.000 0.800 72 K CB 2.247 34.767 32.500 0.033 0.000 1.243 72 K HN 0.518 nan 8.250 nan 0.000 0.435 73 L N 2.254 123.535 121.223 0.095 0.000 2.381 73 L HA 0.548 4.888 4.340 -0.001 0.000 0.274 73 L C -0.888 175.991 176.870 0.015 0.000 0.988 73 L CA 0.127 55.010 54.840 0.072 0.000 0.824 73 L CB 2.271 44.399 42.059 0.114 0.000 1.263 73 L HN 0.918 nan 8.230 nan 0.000 0.410 74 T N 1.171 115.731 114.554 0.010 0.000 2.859 74 T HA 0.862 5.212 4.350 -0.001 0.000 0.281 74 T C -0.090 174.602 174.700 -0.015 0.000 1.005 74 T CA -0.002 62.093 62.100 -0.008 0.000 1.025 74 T CB 1.512 70.380 68.868 -0.001 0.000 0.977 74 T HN 0.787 nan 8.240 nan 0.000 0.458 75 S N 2.099 117.783 115.700 -0.027 0.000 2.745 75 S HA 0.486 4.955 4.470 -0.001 0.000 0.306 75 S C 0.826 175.416 174.600 -0.018 0.000 1.137 75 S CA -1.167 57.019 58.200 -0.024 0.000 0.900 75 S CB 1.482 64.660 63.200 -0.037 0.000 1.176 75 S HN 0.761 nan 8.310 nan 0.000 0.520 76 K N 0.211 120.603 120.400 -0.014 0.000 2.211 76 K HA 0.038 4.357 4.320 -0.001 0.000 0.203 76 K C 1.975 178.570 176.600 -0.007 0.000 1.050 76 K CA 1.194 57.476 56.287 -0.009 0.000 0.945 76 K CB -0.495 32.001 32.500 -0.006 0.000 0.732 76 K HN 0.640 nan 8.250 nan 0.000 0.451 77 A N 1.328 124.141 122.820 -0.011 0.000 2.067 77 A HA 0.215 4.534 4.320 -0.001 0.000 0.217 77 A C 0.981 178.557 177.584 -0.014 0.000 1.156 77 A CA 1.081 53.117 52.037 -0.003 0.000 0.683 77 A CB 0.058 19.057 19.000 -0.002 0.000 0.808 77 A HN 0.407 nan 8.150 nan 0.000 0.455 78 G N -2.971 105.812 108.800 -0.029 0.000 2.356 78 G HA2 0.394 4.354 3.960 -0.001 0.000 0.288 78 G HA3 0.394 4.354 3.960 -0.001 0.000 0.288 78 G C -0.953 173.919 174.900 -0.046 0.000 1.302 78 G CA -0.061 45.018 45.100 -0.035 0.000 0.887 78 G HN 0.229 nan 8.290 nan 0.000 0.521 79 T N 0.819 115.347 114.554 -0.044 0.000 2.856 79 T HA 0.649 4.998 4.350 -0.001 0.000 0.283 79 T C -0.862 173.807 174.700 -0.051 0.000 1.008 79 T CA -0.395 61.683 62.100 -0.037 0.000 0.997 79 T CB 1.431 70.291 68.868 -0.014 0.000 0.992 79 T HN 0.853 nan 8.240 nan 0.000 0.454 80 I N 3.711 124.255 120.570 -0.044 0.000 2.500 80 I HA 0.542 4.711 4.170 -0.001 0.000 0.286 80 I C -0.697 175.451 176.117 0.053 0.000 1.063 80 I CA -0.506 60.778 61.300 -0.027 0.000 1.062 80 I CB 1.201 39.126 38.000 -0.124 0.000 1.223 80 I HN 0.723 nan 8.210 nan 0.000 0.435 81 S N 5.443 121.177 115.700 0.055 0.000 2.648 81 S HA 1.055 5.524 4.470 -0.001 0.000 0.305 81 S C -0.083 174.555 174.600 0.064 0.000 1.094 81 S CA -0.483 57.754 58.200 0.062 0.000 0.983 81 S CB 2.359 65.581 63.200 0.036 0.000 1.101 81 S HN 1.083 nan 8.310 nan 0.000 0.514 82 G N -0.303 108.512 108.800 0.026 0.000 2.427 82 G HA2 0.553 4.513 3.960 -0.001 0.000 0.306 82 G HA3 0.553 4.513 3.960 -0.001 0.000 0.306 82 G C -1.938 172.929 174.900 -0.055 0.000 1.280 82 G CA -0.417 44.689 45.100 0.010 0.000 0.837 82 G HN 1.142 nan 8.290 nan 0.000 0.482 83 I N -2.679 117.855 120.570 -0.061 0.000 2.730 83 I HA 0.776 4.946 4.170 -0.001 0.000 0.298 83 I C -0.980 175.054 176.117 -0.139 0.000 1.089 83 I CA -1.311 59.947 61.300 -0.070 0.000 1.041 83 I CB 1.711 39.730 38.000 0.030 0.000 1.235 83 I HN 0.287 nan 8.210 nan 0.000 0.423 84 F N 2.481 122.374 119.950 -0.096 0.000 2.529 84 F HA 0.557 5.083 4.527 -0.001 0.000 0.365 84 F C 0.803 176.480 175.800 -0.205 0.000 1.102 84 F CA 0.844 58.728 58.000 -0.193 0.000 1.271 84 F CB 0.864 39.739 39.000 -0.208 0.000 1.120 84 F HN 0.573 nan 8.300 nan 0.000 0.579 85 S N 2.625 118.223 115.700 -0.171 0.000 2.588 85 S HA 0.597 5.066 4.470 -0.001 0.000 0.275 85 S C -1.170 172.958 174.600 -0.787 0.000 1.130 85 S CA -1.067 56.955 58.200 -0.296 0.000 0.855 85 S CB 2.487 65.640 63.200 -0.078 0.000 1.116 85 S HN 0.525 nan 8.310 nan 0.000 0.472 86 K N 1.062 121.188 120.400 -0.458 0.000 2.422 86 K HA 0.698 5.017 4.320 -0.001 0.000 0.251 86 K C -1.903 174.697 176.600 -0.001 0.000 0.933 86 K CA -0.406 55.669 56.287 -0.354 0.000 0.798 86 K CB 1.539 33.893 32.500 -0.242 0.000 1.238 86 K HN 0.638 nan 8.250 nan 0.000 0.428 87 D N 2.143 122.685 120.400 0.238 0.000 2.804 87 D HA 0.122 4.761 4.640 -0.001 0.000 0.309 87 D C -1.718 174.801 176.300 0.366 0.000 1.311 87 D CA -0.615 53.605 54.000 0.367 0.000 0.765 87 D CB 0.797 41.926 40.800 0.548 0.000 1.293 87 D HN 0.380 nan 8.370 nan 0.000 0.434 88 L N 1.104 122.506 121.223 0.298 0.000 2.534 88 L HA 0.307 4.646 4.340 -0.001 0.000 0.271 88 L C -0.437 176.586 176.870 0.254 0.000 1.178 88 L CA 0.424 55.416 54.840 0.253 0.000 0.907 88 L CB 0.446 42.633 42.059 0.213 0.000 1.164 88 L HN 0.207 nan 8.230 nan 0.000 0.482 89 V N 4.152 124.236 119.914 0.283 0.000 2.407 89 V HA 0.459 4.579 4.120 -0.001 0.000 0.291 89 V C -0.083 176.181 176.094 0.284 0.000 1.018 89 V CA -0.584 61.853 62.300 0.229 0.000 0.842 89 V CB 1.693 33.630 31.823 0.191 0.000 0.996 89 V HN 0.814 nan 8.190 nan 0.000 0.426 90 T N 6.065 120.740 114.554 0.201 0.000 2.797 90 T HA 0.752 5.102 4.350 -0.001 0.000 0.279 90 T C -0.429 174.352 174.700 0.134 0.000 0.991 90 T CA -0.271 61.947 62.100 0.197 0.000 0.979 90 T CB 1.539 70.505 68.868 0.163 0.000 0.943 90 T HN 0.649 nan 8.240 nan 0.000 0.444 91 I N 0.066 120.711 120.570 0.125 0.000 2.466 91 I HA 0.804 4.974 4.170 -0.001 0.000 0.289 91 I C 0.581 176.740 176.117 0.070 0.000 1.026 91 I CA 0.102 61.430 61.300 0.046 0.000 1.078 91 I CB 1.093 39.021 38.000 -0.120 0.000 1.249 91 I HN 0.869 nan 8.210 nan 0.000 0.429 92 G N 5.753 114.598 108.800 0.076 0.000 2.583 92 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.292 92 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.292 92 G C 0.637 175.582 174.900 0.076 0.000 1.203 92 G CA 0.716 45.860 45.100 0.074 0.000 0.987 92 G HN 1.002 nan 8.290 nan 0.000 0.554 93 K N 0.266 120.704 120.400 0.064 0.000 2.314 93 K HA 0.356 4.676 4.320 -0.001 0.000 0.198 93 K C 1.269 177.907 176.600 0.064 0.000 1.045 93 K CA 0.374 56.696 56.287 0.059 0.000 0.988 93 K CB -0.291 32.234 32.500 0.041 0.000 0.783 93 K HN 0.472 nan 8.250 nan 0.000 0.484 94 L N 0.974 122.239 121.223 0.069 0.000 2.367 94 L HA 0.216 4.556 4.340 -0.001 0.000 0.275 94 L C 0.094 177.027 176.870 0.104 0.000 1.129 94 L CA -0.251 54.629 54.840 0.066 0.000 0.839 94 L CB 1.333 43.421 42.059 0.050 0.000 1.133 94 L HN -0.051 nan 8.230 nan 0.000 0.453 95 S N 1.923 117.676 115.700 0.089 0.000 2.549 95 S HA 0.858 5.328 4.470 -0.001 0.000 0.280 95 S C -0.995 173.668 174.600 0.106 0.000 1.109 95 S CA -0.446 57.831 58.200 0.129 0.000 0.905 95 S CB 2.012 65.282 63.200 0.117 0.000 1.081 95 S HN 0.381 nan 8.310 nan 0.000 0.477 99 Y N 1.205 121.603 120.300 0.163 0.000 2.433 99 Y HA 0.477 5.026 4.550 -0.001 0.000 0.337 99 Y C -0.115 175.856 175.900 0.117 0.000 1.026 99 Y CA -0.952 57.242 58.100 0.156 0.000 1.037 99 Y CB 2.257 40.882 38.460 0.275 0.000 1.245 99 Y HN 0.219 nan 8.280 nan 0.000 0.443 100 K N 6.069 126.177 120.400 -0.487 0.000 2.368 100 K HA 0.407 4.727 4.320 -0.001 0.000 0.282 100 K C -1.287 175.117 176.600 -0.327 0.000 1.035 100 K CA 0.095 56.090 56.287 -0.487 0.000 0.973 100 K CB 0.311 32.475 32.500 -0.560 0.000 0.957 100 K HN 0.576 nan 8.250 nan 0.000 0.474 101 F N 1.728 121.648 119.950 -0.049 0.000 2.950 101 F HA 0.569 5.095 4.527 -0.001 0.000 0.327 101 F C -1.090 174.657 175.800 -0.090 0.000 1.197 101 F CA -1.403 56.553 58.000 -0.074 0.000 0.954 101 F CB 0.782 39.699 39.000 -0.139 0.000 1.442 101 F HN 0.112 nan 8.300 nan 0.000 0.509 102 I N 1.181 121.765 120.570 0.023 0.000 2.406 102 I HA 0.311 4.481 4.170 -0.001 0.000 0.290 102 I C -0.994 175.195 176.117 0.120 0.000 0.999 102 I CA -0.643 60.510 61.300 -0.245 0.000 1.124 102 I CB 1.849 39.386 38.000 -0.773 0.000 1.289 102 I HN 0.563 nan 8.210 nan 0.000 0.441 103 E N 7.040 127.326 120.200 0.142 0.000 2.194 103 E HA 0.360 4.709 4.350 -0.001 0.000 0.284 103 E C -0.792 175.901 176.600 0.156 0.000 1.035 103 E CA -0.446 56.093 56.400 0.232 0.000 0.836 103 E CB 1.338 31.209 29.700 0.284 0.000 1.070 103 E HN 0.461 nan 8.360 nan 0.000 0.401 104 M N 2.554 122.273 119.600 0.198 0.000 2.105 104 M HA 0.092 4.571 4.480 -0.001 0.000 0.350 104 M C 0.873 177.262 176.300 0.148 0.000 1.308 104 M CA 0.055 55.459 55.300 0.174 0.000 1.108 104 M CB 0.964 33.673 32.600 0.182 0.000 1.622 104 M HN 0.495 nan 8.290 nan 0.000 0.468 105 T N 0.881 115.500 114.554 0.109 0.000 2.904 105 T HA 0.049 4.398 4.350 -0.001 0.000 0.243 105 T C 0.442 175.192 174.700 0.082 0.000 1.024 105 T CA 0.765 62.922 62.100 0.094 0.000 1.158 105 T CB 0.270 69.179 68.868 0.069 0.000 0.867 105 T HN 0.630 nan 8.240 nan 0.000 0.429 106 E N 0.378 120.616 120.200 0.063 0.000 2.221 106 E HA 0.599 4.949 4.350 -0.001 0.000 0.268 106 E C -1.520 175.102 176.600 0.037 0.000 0.933 106 E CA -0.626 55.804 56.400 0.050 0.000 0.809 106 E CB 1.633 31.354 29.700 0.035 0.000 1.190 106 E HN 0.248 nan 8.360 nan 0.000 0.406 107 I N 3.877 124.462 120.570 0.024 0.000 2.563 107 I HA 0.227 4.396 4.170 -0.001 0.000 0.281 107 I C -1.827 174.282 176.117 -0.013 0.000 1.110 107 I CA -0.591 60.699 61.300 -0.017 0.000 1.073 107 I CB 1.400 39.364 38.000 -0.060 0.000 1.215 107 I HN 0.302 nan 8.210 nan 0.000 0.460 108 V N 7.893 127.794 119.914 -0.021 0.000 2.288 108 V HA 0.670 4.789 4.120 -0.001 0.000 0.266 108 V C -0.713 175.366 176.094 -0.025 0.000 1.048 108 V CA 0.464 62.756 62.300 -0.013 0.000 0.842 108 V CB 0.224 32.044 31.823 -0.006 0.000 1.064 108 V HN 0.842 nan 8.190 nan 0.000 0.472 109 E N 5.196 125.390 120.200 -0.010 0.000 4.359 109 E HA 0.029 4.378 4.350 -0.001 0.000 0.445 109 E C -2.401 173.949 176.600 -0.418 0.000 1.246 109 E CA -0.324 55.999 56.400 -0.128 0.000 2.124 109 E CB 0.065 29.710 29.700 -0.091 0.000 0.969 109 E HN 0.439 nan 8.360 nan 0.000 0.355 110 P HA 0.137 nan 4.420 nan 0.000 0.245 110 P C 1.298 178.429 177.300 -0.281 0.000 1.203 110 P CA 0.373 63.226 63.100 -0.413 0.000 0.792 110 P CB -0.019 31.438 31.700 -0.405 0.000 0.997 111 F N -0.367 119.596 119.950 0.022 0.000 2.115 111 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 111 F C 2.563 178.392 175.800 0.048 0.000 1.092 111 F CA 1.101 59.114 58.000 0.021 0.000 1.245 111 F CB -1.928 37.086 39.000 0.022 0.000 0.995 111 F HN -0.085 nan 8.300 nan 0.000 0.481 112 Y N 1.479 121.831 120.300 0.087 0.000 2.049 112 Y HA -0.293 4.256 4.550 -0.001 0.000 0.277 112 Y C 2.876 178.767 175.900 -0.015 0.000 1.143 112 Y CA 1.765 59.880 58.100 0.025 0.000 1.115 112 Y CB -1.076 37.386 38.460 0.002 0.000 0.975 112 Y HN 0.112 nan 8.280 nan 0.000 0.487 113 S N -0.412 115.209 115.700 -0.132 0.000 2.447 113 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 113 S C 1.613 176.107 174.600 -0.178 0.000 1.006 113 S CA 1.302 59.367 58.200 -0.225 0.000 0.957 113 S CB -0.592 62.541 63.200 -0.111 0.000 0.773 113 S HN 0.674 nan 8.310 nan 0.000 0.507 114 E N 1.116 121.247 120.200 -0.115 0.000 2.347 114 E HA 0.087 4.436 4.350 -0.001 0.000 0.196 114 E C 0.633 177.171 176.600 -0.104 0.000 1.008 114 E CA 0.265 56.612 56.400 -0.088 0.000 0.852 114 E CB 0.022 29.699 29.700 -0.038 0.000 0.783 114 E HN 0.444 nan 8.360 nan 0.000 0.505 115 S N 0.538 116.158 115.700 -0.133 0.000 2.586 115 S HA 0.021 4.490 4.470 -0.001 0.000 0.274 115 S C 0.418 174.887 174.600 -0.218 0.000 1.281 115 S CA -0.567 57.539 58.200 -0.157 0.000 1.035 115 S CB 1.160 64.296 63.200 -0.107 0.000 0.962 115 S HN 0.002 nan 8.310 nan 0.000 0.512 116 D N 2.025 122.296 120.400 -0.214 0.000 2.340 116 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 116 D C 0.470 176.650 176.300 -0.199 0.000 1.039 116 D CA 0.194 54.072 54.000 -0.204 0.000 0.866 116 D CB 0.189 40.879 40.800 -0.183 0.000 0.913 116 D HN 0.385 nan 8.370 nan 0.000 0.523 117 V N -0.774 119.026 119.914 -0.191 0.000 2.539 117 V HA 0.331 4.451 4.120 -0.001 0.000 0.292 117 V C 0.665 176.711 176.094 -0.081 0.000 1.045 117 V CA -0.408 61.830 62.300 -0.103 0.000 0.945 117 V CB 2.080 33.917 31.823 0.024 0.000 0.993 117 V HN -0.219 nan 8.190 nan 0.000 0.464 118 D N 3.554 123.913 120.400 -0.068 0.000 2.269 118 D HA 0.303 4.942 4.640 -0.001 0.000 0.220 118 D C 0.791 177.190 176.300 0.165 0.000 0.962 118 D CA 1.630 55.632 54.000 0.004 0.000 0.884 118 D CB 0.631 41.446 40.800 0.025 0.000 1.023 118 D HN 0.908 nan 8.370 nan 0.000 0.484 119 G N -0.204 108.623 108.800 0.044 0.000 2.682 119 G HA2 0.465 4.425 3.960 -0.001 0.000 0.303 119 G HA3 0.465 4.425 3.960 -0.001 0.000 0.303 119 G C -1.554 173.558 174.900 0.354 0.000 1.341 119 G CA -0.292 44.923 45.100 0.191 0.000 0.784 119 G HN 0.102 nan 8.290 nan 0.000 0.497 120 V N -1.761 118.388 119.914 0.391 0.000 2.417 120 V HA 0.793 4.912 4.120 -0.001 0.000 0.291 120 V C -1.199 175.084 176.094 0.315 0.000 1.024 120 V CA -0.998 61.499 62.300 0.329 0.000 0.861 120 V CB 1.257 33.152 31.823 0.120 0.000 0.985 120 V HN 0.684 nan 8.190 nan 0.000 0.436 121 F N 5.477 125.386 119.950 -0.069 0.000 2.334 121 F HA 0.729 5.255 4.527 -0.001 0.000 0.365 121 F C 1.208 176.980 175.800 -0.046 0.000 1.124 121 F CA -0.154 57.631 58.000 -0.358 0.000 1.166 121 F CB 0.270 38.772 39.000 -0.829 0.000 1.355 121 F HN 0.910 nan 8.300 nan 0.000 0.532 122 G N 5.301 114.155 108.800 0.090 0.000 2.484 122 G HA2 0.265 4.224 3.960 -0.001 0.000 0.235 122 G HA3 0.265 4.224 3.960 -0.001 0.000 0.235 122 G C -0.103 174.917 174.900 0.200 0.000 1.282 122 G CA -0.305 44.901 45.100 0.178 0.000 0.857 122 G HN 0.799 nan 8.290 nan 0.000 0.571 123 L N 2.270 123.610 121.223 0.195 0.000 3.524 123 L HA 0.265 4.604 4.340 -0.001 0.000 0.337 123 L C 1.350 178.474 176.870 0.424 0.000 1.330 123 L CA -0.274 54.690 54.840 0.208 0.000 0.966 123 L CB 0.299 42.314 42.059 -0.073 0.000 1.395 123 L HN 0.742 nan 8.230 nan 0.000 0.616 124 G N -0.517 108.459 108.800 0.293 0.000 2.783 124 G HA2 0.267 4.226 3.960 -0.001 0.000 0.182 124 G HA3 0.267 4.226 3.960 -0.001 0.000 0.182 124 G C -1.239 173.660 174.900 -0.002 0.000 1.516 124 G CA -0.144 45.075 45.100 0.198 0.000 1.079 124 G HN 0.041 nan 8.290 nan 0.000 0.573 125 W N -0.799 120.479 121.300 -0.037 0.000 2.655 125 W HA 0.542 5.201 4.660 -0.001 0.000 0.358 125 W C 1.552 178.074 176.519 0.005 0.000 1.100 125 W CA -0.754 56.575 57.345 -0.026 0.000 1.195 125 W CB 1.924 31.256 29.460 -0.214 0.000 1.403 125 W HN 0.504 nan 8.180 nan 0.000 0.589 126 K N 0.357 120.905 120.400 0.248 0.000 2.032 126 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 126 K C 0.875 177.542 176.600 0.111 0.000 1.048 126 K CA 2.289 58.657 56.287 0.135 0.000 0.927 126 K CB -0.178 32.389 32.500 0.112 0.000 0.712 126 K HN 0.429 nan 8.250 nan 0.000 0.441 127 D N 0.609 121.082 120.400 0.121 0.000 2.309 127 D HA -0.129 4.510 4.640 -0.001 0.000 0.212 127 D C 1.607 177.938 176.300 0.053 0.000 0.968 127 D CA 0.614 54.650 54.000 0.060 0.000 0.882 127 D CB 0.099 40.913 40.800 0.024 0.000 0.918 127 D HN 0.189 nan 8.370 nan 0.000 0.503 128 L N 0.088 121.360 121.223 0.082 0.000 2.298 128 L HA 0.099 4.438 4.340 -0.001 0.000 0.209 128 L C 0.789 177.717 176.870 0.095 0.000 1.084 128 L CA 0.218 55.105 54.840 0.078 0.000 0.816 128 L CB -0.162 41.949 42.059 0.087 0.000 0.967 128 L HN -0.120 nan 8.230 nan 0.000 0.460 129 S N 0.117 115.877 115.700 0.100 0.000 2.573 129 S HA 0.183 4.653 4.470 -0.001 0.000 0.277 129 S C 0.241 174.893 174.600 0.087 0.000 1.346 129 S CA -0.531 57.728 58.200 0.099 0.000 1.034 129 S CB -0.084 63.160 63.200 0.075 0.000 0.879 129 S HN 0.182 nan 8.310 nan 0.000 0.528 130 I N 1.923 122.561 120.570 0.113 0.000 2.474 130 I HA 0.513 4.683 4.170 -0.001 0.000 0.287 130 I C 1.467 177.671 176.117 0.145 0.000 1.048 130 I CA 0.127 61.507 61.300 0.133 0.000 1.383 130 I CB 0.314 38.405 38.000 0.150 0.000 1.412 130 I HN 1.040 nan 8.210 nan 0.000 0.531 131 G N 3.420 112.253 108.800 0.053 0.000 2.143 131 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.249 131 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.249 131 G C 0.507 175.299 174.900 -0.180 0.000 0.981 131 G CA 0.117 45.133 45.100 -0.140 0.000 0.665 131 G HN 0.735 nan 8.290 nan 0.000 0.528 132 S N -1.142 114.508 115.700 -0.084 0.000 3.550 132 S HA -0.218 4.251 4.470 -0.001 0.000 0.372 132 S C 0.628 175.163 174.600 -0.109 0.000 0.966 132 S CA 1.215 59.372 58.200 -0.072 0.000 1.229 132 S CB -1.168 61.993 63.200 -0.066 0.000 0.917 132 S HN 0.985 nan 8.310 nan 0.000 0.496 133 I N 1.351 121.850 120.570 -0.117 0.000 2.342 133 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 133 I C 0.464 176.543 176.117 -0.063 0.000 1.010 133 I CA -0.837 60.365 61.300 -0.164 0.000 1.308 133 I CB 0.760 38.594 38.000 -0.277 0.000 1.400 133 I HN 0.048 nan 8.210 nan 0.000 0.488 134 D N 8.524 128.887 120.400 -0.063 0.000 2.533 134 D HA 0.043 4.682 4.640 -0.001 0.000 0.236 134 D C -2.192 174.162 176.300 0.090 0.000 1.137 134 D CA -0.458 53.535 54.000 -0.012 0.000 0.867 134 D CB 0.233 41.018 40.800 -0.025 0.000 1.170 134 D HN 0.192 nan 8.370 nan 0.000 0.474 135 P HA -0.114 nan 4.420 nan 0.000 0.267 135 P C 0.353 177.656 177.300 0.005 0.000 1.201 135 P CA 0.014 63.087 63.100 -0.045 0.000 0.775 135 P CB 0.364 31.793 31.700 -0.451 0.000 0.854 136 Y N 2.951 123.135 120.300 -0.193 0.000 2.097 136 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 136 Y C 1.916 177.704 175.900 -0.188 0.000 1.152 136 Y CA 1.801 59.663 58.100 -0.396 0.000 1.136 136 Y CB -0.862 37.343 38.460 -0.425 0.000 0.975 136 Y HN 0.200 nan 8.280 nan 0.000 0.498 137 I N -1.003 119.459 120.570 -0.181 0.000 2.394 137 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 137 I C 2.297 178.269 176.117 -0.242 0.000 1.136 137 I CA 0.952 62.136 61.300 -0.193 0.000 1.425 137 I CB -0.533 37.523 38.000 0.093 0.000 1.079 137 I HN 0.081 nan 8.210 nan 0.000 0.425 138 V N 0.335 120.014 119.914 -0.391 0.000 2.287 138 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 138 V C 2.540 178.526 176.094 -0.179 0.000 1.053 138 V CA 2.155 64.262 62.300 -0.321 0.000 1.027 138 V CB -0.606 30.954 31.823 -0.438 0.000 0.646 138 V HN 0.409 nan 8.190 nan 0.000 0.447 139 E N 0.257 120.361 120.200 -0.160 0.000 2.110 139 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 139 E C 2.022 178.529 176.600 -0.155 0.000 0.988 139 E CA 1.330 57.671 56.400 -0.099 0.000 0.804 139 E CB -0.406 29.312 29.700 0.031 0.000 0.745 139 E HN 0.569 nan 8.360 nan 0.000 0.458 140 L N 0.117 121.172 121.223 -0.280 0.000 2.079 140 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 140 L C 2.443 179.247 176.870 -0.111 0.000 1.081 140 L CA 1.636 56.335 54.840 -0.236 0.000 0.752 140 L CB -0.427 41.455 42.059 -0.296 0.000 0.896 140 L HN 0.098 nan 8.230 nan 0.000 0.433 141 K N -0.224 120.123 120.400 -0.089 0.000 2.097 141 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 141 K C 1.927 178.511 176.600 -0.027 0.000 1.050 141 K CA 1.698 57.965 56.287 -0.035 0.000 0.938 141 K CB -0.304 32.186 32.500 -0.016 0.000 0.718 141 K HN 0.074 nan 8.250 nan 0.000 0.442 142 T N 1.045 115.575 114.554 -0.040 0.000 2.833 142 T HA -0.068 4.281 4.350 -0.001 0.000 0.269 142 T C 0.799 175.488 174.700 -0.019 0.000 1.054 142 T CA 1.075 63.160 62.100 -0.025 0.000 1.135 142 T CB -0.085 68.765 68.868 -0.030 0.000 0.869 142 T HN 0.236 nan 8.240 nan 0.000 0.466 143 Q N 1.282 121.066 119.800 -0.026 0.000 2.211 143 Q HA 0.236 4.576 4.340 -0.001 0.000 0.231 143 Q C 0.017 176.011 176.000 -0.010 0.000 0.865 143 Q CA -0.214 55.581 55.803 -0.014 0.000 0.997 143 Q CB -0.525 28.206 28.738 -0.012 0.000 1.101 143 Q HN 0.566 nan 8.270 nan 0.000 0.468 144 N N 1.287 119.982 118.700 -0.009 0.000 2.702 144 N HA -0.212 4.527 4.740 -0.001 0.000 0.255 144 N C 0.497 176.008 175.510 0.001 0.000 0.983 144 N CA 0.325 53.376 53.050 0.001 0.000 0.768 144 N CB -0.132 38.359 38.487 0.006 0.000 0.918 144 N HN 0.264 nan 8.380 nan 0.000 0.540 145 K N 0.104 120.498 120.400 -0.010 0.000 2.314 145 K HA 0.126 4.445 4.320 -0.001 0.000 0.198 145 K C 1.256 177.863 176.600 0.011 0.000 1.045 145 K CA 0.749 57.032 56.287 -0.007 0.000 0.988 145 K CB 0.465 32.948 32.500 -0.029 0.000 0.783 145 K HN 0.579 nan 8.250 nan 0.000 0.484 146 I N -2.652 117.929 120.570 0.017 0.000 2.769 146 I HA 0.301 4.471 4.170 -0.001 0.000 0.298 146 I C 0.276 176.432 176.117 0.065 0.000 1.128 146 I CA -0.849 60.485 61.300 0.057 0.000 1.031 146 I CB 2.256 40.295 38.000 0.066 0.000 1.235 146 I HN -0.317 nan 8.210 nan 0.000 0.423 147 E N 2.470 122.730 120.200 0.099 0.000 2.023 147 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 147 E C -0.203 176.449 176.600 0.087 0.000 1.003 147 E CA 1.797 58.254 56.400 0.095 0.000 0.809 147 E CB -0.058 29.721 29.700 0.131 0.000 0.755 147 E HN 0.692 nan 8.360 nan 0.000 0.449 148 Q N -0.944 118.916 119.800 0.101 0.000 2.337 148 Q HA 0.641 4.980 4.340 -0.001 0.000 0.266 148 Q C -1.074 174.984 176.000 0.096 0.000 1.023 148 Q CA -0.532 55.323 55.803 0.088 0.000 0.829 148 Q CB 2.136 30.917 28.738 0.072 0.000 1.306 148 Q HN 0.141 nan 8.270 nan 0.000 0.449 149 A N 2.178 125.069 122.820 0.119 0.000 3.135 149 A HA 0.392 4.711 4.320 -0.001 0.000 0.253 149 A C 0.096 177.840 177.584 0.267 0.000 1.638 149 A CA -0.362 51.779 52.037 0.173 0.000 1.295 149 A CB -0.874 18.215 19.000 0.148 0.000 1.106 149 A HN 0.452 nan 8.150 nan 0.000 0.648 150 V N -1.130 118.879 119.914 0.159 0.000 2.667 150 V HA 0.881 5.000 4.120 -0.001 0.000 0.308 150 V C -0.586 175.582 176.094 0.124 0.000 1.048 150 V CA -1.061 61.283 62.300 0.073 0.000 0.928 150 V CB 0.670 32.483 31.823 -0.016 0.000 1.004 150 V HN 0.627 nan 8.190 nan 0.000 0.444 151 Y N 0.966 121.230 120.300 -0.060 0.000 2.609 151 Y HA 0.937 5.487 4.550 -0.001 0.000 0.342 151 Y C -0.281 175.561 175.900 -0.096 0.000 1.058 151 Y CA -0.563 57.486 58.100 -0.085 0.000 1.055 151 Y CB 1.739 40.126 38.460 -0.122 0.000 1.292 151 Y HN 0.938 nan 8.280 nan 0.000 0.476 152 S N 1.521 117.276 115.700 0.092 0.000 2.569 152 S HA 0.805 5.274 4.470 -0.001 0.000 0.280 152 S C -1.499 173.122 174.600 0.035 0.000 1.111 152 S CA -0.779 57.382 58.200 -0.065 0.000 0.887 152 S CB 1.666 64.846 63.200 -0.035 0.000 1.095 152 S HN 0.754 nan 8.310 nan 0.000 0.476 153 I N 2.599 123.124 120.570 -0.076 0.000 2.418 153 I HA 0.378 4.547 4.170 -0.001 0.000 0.287 153 I C -1.535 174.604 176.117 0.037 0.000 1.008 153 I CA -0.727 60.568 61.300 -0.008 0.000 1.104 153 I CB 1.726 39.725 38.000 -0.002 0.000 1.264 153 I HN 0.812 nan 8.210 nan 0.000 0.438 154 Y N 7.687 127.931 120.300 -0.093 0.000 2.328 154 Y HA 0.668 5.217 4.550 -0.001 0.000 0.337 154 Y C -1.405 174.450 175.900 -0.075 0.000 0.966 154 Y CA -0.693 57.355 58.100 -0.086 0.000 1.136 154 Y CB 1.028 39.124 38.460 -0.607 0.000 1.170 154 Y HN 0.355 nan 8.280 nan 0.000 0.470 155 L N 8.528 129.478 121.223 -0.454 0.000 2.334 155 L HA 0.592 4.931 4.340 -0.001 0.000 0.276 155 L C -2.496 173.913 176.870 -0.768 0.000 1.014 155 L CA -2.322 52.237 54.840 -0.468 0.000 0.815 155 L CB 1.958 43.892 42.059 -0.207 0.000 1.268 155 L HN 0.526 nan 8.230 nan 0.000 0.428 156 P HA 0.243 nan 4.420 nan 0.000 0.280 156 P C -2.230 174.938 177.300 -0.220 0.000 1.244 156 P CA -1.634 61.195 63.100 -0.451 0.000 0.784 156 P CB 0.586 32.195 31.700 -0.152 0.000 0.913 157 P HA -0.179 nan 4.420 nan 0.000 0.216 157 P C 0.007 177.276 177.300 -0.052 0.000 1.157 157 P CA 1.621 64.672 63.100 -0.082 0.000 0.880 157 P CB 0.037 31.719 31.700 -0.031 0.000 0.791 158 E N 0.436 120.621 120.200 -0.026 0.000 2.152 158 E HA 0.051 4.400 4.350 -0.001 0.000 0.285 158 E C 0.423 177.011 176.600 -0.020 0.000 1.043 158 E CA -0.289 56.103 56.400 -0.013 0.000 0.839 158 E CB -0.395 29.309 29.700 0.007 0.000 1.069 158 E HN 0.200 nan 8.360 nan 0.000 0.399 159 N N 4.850 123.538 118.700 -0.020 0.000 2.944 159 N HA -0.106 4.634 4.740 -0.001 0.000 0.288 159 N C 0.149 175.656 175.510 -0.005 0.000 1.334 159 N CA 0.340 53.379 53.050 -0.018 0.000 1.063 159 N CB 0.282 38.764 38.487 -0.008 0.000 1.386 159 N HN 0.299 nan 8.380 nan 0.000 0.552 160 K N 0.657 121.057 120.400 0.000 0.000 2.183 160 K HA 0.108 4.428 4.320 -0.001 0.000 0.218 160 K C 0.764 177.375 176.600 0.017 0.000 1.025 160 K CA -0.070 56.225 56.287 0.014 0.000 0.944 160 K CB -0.157 32.357 32.500 0.024 0.000 0.936 160 K HN 0.250 nan 8.250 nan 0.000 0.460 161 N N 2.103 120.823 118.700 0.033 0.000 2.290 161 N HA 0.027 4.766 4.740 -0.001 0.000 0.269 161 N C 0.122 175.636 175.510 0.007 0.000 1.295 161 N CA 0.301 53.379 53.050 0.047 0.000 0.932 161 N CB 0.290 38.841 38.487 0.106 0.000 1.128 161 N HN 0.046 nan 8.380 nan 0.000 0.532 162 K N -0.576 119.816 120.400 -0.014 0.000 2.107 162 K HA 0.481 4.800 4.320 -0.001 0.000 0.251 162 K C 0.356 176.820 176.600 -0.227 0.000 1.012 162 K CA -0.567 55.636 56.287 -0.141 0.000 0.920 162 K CB 0.604 32.974 32.500 -0.217 0.000 1.033 162 K HN 0.568 nan 8.250 nan 0.000 0.478 163 G N 0.292 108.903 108.800 -0.316 0.000 2.511 163 G HA2 0.559 4.518 3.960 -0.001 0.000 0.318 163 G HA3 0.559 4.518 3.960 -0.001 0.000 0.318 163 G C -1.664 172.982 174.900 -0.423 0.000 1.210 163 G CA -0.423 44.518 45.100 -0.265 0.000 0.969 163 G HN 0.381 nan 8.290 nan 0.000 0.484 164 Y N -0.747 119.628 120.300 0.126 0.000 2.442 164 Y HA 0.488 5.038 4.550 -0.001 0.000 0.344 164 Y C -0.301 175.594 175.900 -0.010 0.000 0.976 164 Y CA -0.916 57.230 58.100 0.075 0.000 1.040 164 Y CB 2.541 41.098 38.460 0.161 0.000 1.228 164 Y HN 0.500 nan 8.280 nan 0.000 0.451 165 L N 3.214 124.505 121.223 0.113 0.000 2.262 165 L HA 0.668 5.007 4.340 -0.001 0.000 0.288 165 L C -0.609 176.280 176.870 0.033 0.000 1.035 165 L CA 0.191 55.010 54.840 -0.034 0.000 0.820 165 L CB 0.727 42.586 42.059 -0.334 0.000 1.204 165 L HN 0.636 nan 8.230 nan 0.000 0.424 166 T N 6.399 121.023 114.554 0.116 0.000 2.797 166 T HA 0.602 4.952 4.350 -0.001 0.000 0.279 166 T C -0.013 174.761 174.700 0.123 0.000 0.991 166 T CA -0.274 61.928 62.100 0.170 0.000 0.979 166 T CB 1.046 70.104 68.868 0.317 0.000 0.943 166 T HN 0.429 nan 8.240 nan 0.000 0.444 167 I N 1.488 122.124 120.570 0.110 0.000 2.525 167 I HA 0.503 4.672 4.170 -0.001 0.000 0.301 167 I C 1.378 177.568 176.117 0.121 0.000 0.992 167 I CA -0.535 60.826 61.300 0.102 0.000 1.162 167 I CB 1.557 39.590 38.000 0.055 0.000 1.332 167 I HN 0.905 nan 8.210 nan 0.000 0.458 168 G N 3.636 112.492 108.800 0.093 0.000 2.189 168 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.267 168 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.267 168 G C 0.327 175.171 174.900 -0.092 0.000 0.975 168 G CA 0.218 45.375 45.100 0.094 0.000 0.644 168 G HN 1.185 nan 8.290 nan 0.000 0.537 169 G N -1.399 107.124 108.800 -0.462 0.000 2.682 169 G HA2 0.648 4.607 3.960 -0.001 0.000 0.303 169 G HA3 0.648 4.607 3.960 -0.001 0.000 0.303 169 G C -1.327 173.157 174.900 -0.693 0.000 1.341 169 G CA -0.592 43.744 45.100 -1.274 0.000 0.784 169 G HN 0.703 nan 8.290 nan 0.000 0.497 170 I N 1.016 121.212 120.570 -0.623 0.000 2.563 170 I HA 0.246 4.415 4.170 -0.001 0.000 0.276 170 I C -0.319 175.823 176.117 0.042 0.000 1.074 170 I CA -0.282 60.985 61.300 -0.054 0.000 1.124 170 I CB 1.750 39.820 38.000 0.118 0.000 1.225 170 I HN 0.382 nan 8.210 nan 0.000 0.482 171 E N 4.834 125.090 120.200 0.093 0.000 2.265 171 E HA 0.064 4.414 4.350 -0.001 0.000 0.272 171 E C 0.395 176.905 176.600 -0.149 0.000 1.067 171 E CA 0.108 56.481 56.400 -0.046 0.000 0.900 171 E CB 0.737 30.284 29.700 -0.255 0.000 1.017 171 E HN 0.513 nan 8.360 nan 0.000 0.431 172 E N 3.266 123.333 120.200 -0.222 0.000 2.489 172 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 172 E C 1.002 177.244 176.600 -0.596 0.000 1.057 172 E CA 0.021 56.138 56.400 -0.472 0.000 0.866 172 E CB 0.343 29.817 29.700 -0.377 0.000 0.916 172 E HN 0.352 nan 8.360 nan 0.000 0.500 173 R N 0.047 120.234 120.500 -0.523 0.000 2.235 173 R HA -0.022 4.317 4.340 -0.001 0.000 0.213 173 R C 1.204 177.218 176.300 -0.476 0.000 1.059 173 R CA 0.688 56.491 56.100 -0.495 0.000 0.997 173 R CB -0.118 29.865 30.300 -0.528 0.000 0.884 173 R HN 0.154 nan 8.270 nan 0.000 0.462 174 F N 0.724 120.387 119.950 -0.479 0.000 2.456 174 F HA 0.082 4.608 4.527 -0.001 0.000 0.298 174 F C 0.961 176.592 175.800 -0.283 0.000 1.104 174 F CA -0.026 57.620 58.000 -0.590 0.000 1.435 174 F CB -0.108 38.349 39.000 -0.905 0.000 1.078 174 F HN -0.114 nan 8.300 nan 0.000 0.546 175 F N -2.680 117.135 119.950 -0.226 0.000 2.664 175 F HA 0.682 5.208 4.527 -0.001 0.000 0.317 175 F C -1.188 174.596 175.800 -0.025 0.000 1.108 175 F CA -1.512 56.434 58.000 -0.090 0.000 0.957 175 F CB 1.043 39.990 39.000 -0.089 0.000 1.365 175 F HN -0.446 nan 8.300 nan 0.000 0.475 176 D N 0.217 120.754 120.400 0.228 0.000 2.457 176 D HA 0.580 5.219 4.640 -0.001 0.000 0.240 176 D C 0.210 176.664 176.300 0.257 0.000 1.041 176 D CA 0.850 54.918 54.000 0.114 0.000 0.861 176 D CB 1.882 42.729 40.800 0.078 0.000 1.394 176 D HN 1.167 nan 8.370 nan 0.000 0.473 177 G N 1.952 110.847 108.800 0.159 0.000 2.796 177 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.226 177 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.226 177 G C -2.549 172.526 174.900 0.292 0.000 1.381 177 G CA -0.921 44.290 45.100 0.185 0.000 0.867 177 G HN 0.448 nan 8.290 nan 0.000 0.552 178 P HA 0.551 nan 4.420 nan 0.000 0.274 178 P C -0.093 177.359 177.300 0.254 0.000 1.246 178 P CA -0.497 62.761 63.100 0.263 0.000 0.795 178 P CB 0.566 32.367 31.700 0.168 0.000 1.006 179 L N -0.430 120.887 121.223 0.157 0.000 2.357 179 L HA 0.576 4.916 4.340 -0.001 0.000 0.273 179 L C -0.215 176.605 176.870 -0.083 0.000 1.080 179 L CA -0.324 54.449 54.840 -0.112 0.000 0.803 179 L CB -0.419 41.348 42.059 -0.486 0.000 1.174 179 L HN 0.159 nan 8.230 nan 0.000 0.443 180 N N 1.345 120.001 118.700 -0.073 0.000 2.443 180 N HA 0.467 5.207 4.740 -0.001 0.000 0.269 180 N C -1.423 174.100 175.510 0.023 0.000 0.985 180 N CA -0.321 52.767 53.050 0.063 0.000 0.921 180 N CB 0.880 39.474 38.487 0.178 0.000 1.195 180 N HN 0.530 nan 8.380 nan 0.000 0.492 181 Y N 0.962 121.335 120.300 0.122 0.000 2.299 181 Y HA 0.293 4.843 4.550 -0.001 0.000 0.326 181 Y C 0.584 176.566 175.900 0.137 0.000 1.164 181 Y CA -0.093 58.058 58.100 0.086 0.000 1.234 181 Y CB 0.936 39.412 38.460 0.027 0.000 1.219 181 Y HN 0.280 nan 8.280 nan 0.000 0.497 182 E N 1.938 122.319 120.200 0.301 0.000 2.288 182 E HA 0.335 4.684 4.350 -0.001 0.000 0.268 182 E C -1.178 175.528 176.600 0.176 0.000 0.885 182 E CA -1.313 55.226 56.400 0.231 0.000 0.767 182 E CB 2.166 32.023 29.700 0.262 0.000 1.220 182 E HN 0.383 nan 8.360 nan 0.000 0.427 183 K N 1.100 121.571 120.400 0.118 0.000 2.218 183 K HA 0.333 4.652 4.320 -0.001 0.000 0.276 183 K C -0.006 176.627 176.600 0.055 0.000 1.022 183 K CA -0.292 56.045 56.287 0.083 0.000 0.946 183 K CB 0.508 33.033 32.500 0.042 0.000 1.000 183 K HN 0.293 nan 8.250 nan 0.000 0.468 184 L N 3.594 124.843 121.223 0.043 0.000 2.453 184 L HA -0.008 4.332 4.340 -0.001 0.000 0.272 184 L C 1.290 178.106 176.870 -0.090 0.000 1.182 184 L CA -0.258 54.568 54.840 -0.023 0.000 0.858 184 L CB 0.332 42.324 42.059 -0.111 0.000 1.120 184 L HN 0.783 nan 8.230 nan 0.000 0.474 185 N N 0.592 119.222 118.700 -0.117 0.000 2.354 185 N HA -0.076 4.664 4.740 -0.001 0.000 0.179 185 N C 0.078 175.302 175.510 -0.476 0.000 1.021 185 N CA 1.013 53.914 53.050 -0.248 0.000 0.887 185 N CB 0.104 38.475 38.487 -0.192 0.000 0.974 185 N HN 0.508 nan 8.380 nan 0.000 0.437 186 H N -0.472 118.514 119.070 -0.140 0.000 3.129 186 H HA 0.088 4.643 4.556 -0.001 0.000 0.342 186 H C -1.175 173.928 175.328 -0.374 0.000 1.092 186 H CA -0.994 54.938 56.048 -0.193 0.000 1.310 186 H CB 1.540 31.217 29.762 -0.141 0.000 1.932 186 H HN 0.233 nan 8.280 nan 0.000 0.507 187 D N 3.378 123.557 120.400 -0.369 0.000 2.885 187 D HA 0.007 4.646 4.640 -0.001 0.000 0.234 187 D C 0.375 176.192 176.300 -0.805 0.000 1.129 187 D CA -0.062 53.352 54.000 -0.977 0.000 0.991 187 D CB 0.115 40.262 40.800 -1.088 0.000 1.137 187 D HN 0.151 nan 8.370 nan 0.000 0.459 188 L N -0.537 120.363 121.223 -0.538 0.000 2.777 188 L HA 0.376 4.716 4.340 -0.001 0.000 0.172 188 L C 1.157 177.954 176.870 -0.122 0.000 1.179 188 L CA 0.616 55.328 54.840 -0.213 0.000 0.859 188 L CB -0.961 41.023 42.059 -0.126 0.000 1.269 188 L HN 0.199 nan 8.230 nan 0.000 0.511 189 M N -2.048 117.469 119.600 -0.139 0.000 2.792 189 M HA 0.213 4.692 4.480 -0.001 0.000 0.294 189 M C -1.207 174.999 176.300 -0.157 0.000 1.215 189 M CA -0.401 54.855 55.300 -0.073 0.000 0.883 189 M CB 1.447 34.064 32.600 0.028 0.000 1.620 189 M HN -0.011 nan 8.290 nan 0.000 0.511 190 W N 2.457 123.876 121.300 0.199 0.000 2.072 190 W HA 0.274 4.933 4.660 -0.001 0.000 0.413 190 W C -0.390 176.166 176.519 0.062 0.000 0.865 190 W CA -0.429 57.018 57.345 0.169 0.000 1.579 190 W CB -0.278 29.326 29.460 0.239 0.000 1.720 190 W HN 0.323 nan 8.180 nan 0.000 0.301 191 Q N 1.137 121.026 119.800 0.149 0.000 2.377 191 Q HA 0.771 5.111 4.340 -0.001 0.000 0.271 191 Q C -0.656 175.379 176.000 0.058 0.000 1.077 191 Q CA -1.302 54.554 55.803 0.088 0.000 0.820 191 Q CB 2.507 31.277 28.738 0.054 0.000 1.347 191 Q HN 0.166 nan 8.270 nan 0.000 0.444 192 V N -2.103 117.838 119.914 0.044 0.000 2.962 192 V HA 0.496 4.615 4.120 -0.001 0.000 0.313 192 V C -1.224 174.874 176.094 0.005 0.000 1.099 192 V CA -1.065 61.254 62.300 0.031 0.000 0.971 192 V CB 2.143 34.007 31.823 0.069 0.000 1.028 192 V HN 0.726 nan 8.190 nan 0.000 0.430 193 D N 3.335 123.732 120.400 -0.004 0.000 2.343 193 D HA 0.671 5.310 4.640 -0.001 0.000 0.255 193 D C -0.317 175.976 176.300 -0.012 0.000 1.187 193 D CA 0.555 54.548 54.000 -0.012 0.000 0.875 193 D CB 1.144 41.933 40.800 -0.019 0.000 1.136 193 D HN 0.615 nan 8.370 nan 0.000 0.469 194 L N 1.433 122.637 121.223 -0.032 0.000 2.359 194 L HA 0.434 4.773 4.340 -0.001 0.000 0.256 194 L C -0.044 176.783 176.870 -0.071 0.000 1.026 194 L CA -1.084 53.737 54.840 -0.031 0.000 0.828 194 L CB 2.269 44.324 42.059 -0.006 0.000 1.406 194 L HN 0.178 nan 8.230 nan 0.000 0.413 198 H N 4.092 123.109 119.070 -0.089 0.000 2.538 198 H HA 0.759 5.314 4.556 -0.001 0.000 0.353 198 H C -1.390 174.105 175.328 0.279 0.000 1.109 198 H CA -0.374 55.753 56.048 0.131 0.000 1.192 198 H CB 2.883 32.683 29.762 0.064 0.000 1.555 198 H HN 0.540 nan 8.280 nan 0.000 0.518 206 S N 3.390 119.021 115.700 -0.115 0.000 2.618 206 S HA 0.909 5.379 4.470 -0.001 0.000 0.277 206 S C -0.691 173.972 174.600 0.105 0.000 1.138 206 S CA -0.113 58.019 58.200 -0.113 0.000 0.844 206 S CB 1.906 64.671 63.200 -0.724 0.000 1.127 206 S HN 2.394 nan 8.310 nan 0.000 0.474 207 S N 0.636 116.401 115.700 0.109 0.000 2.737 207 S HA 0.426 4.895 4.470 -0.001 0.000 0.269 207 S C -1.008 173.587 174.600 -0.008 0.000 1.150 207 S CA -0.683 57.600 58.200 0.138 0.000 1.077 207 S CB 0.571 63.959 63.200 0.313 0.000 1.075 207 S HN 0.785 nan 8.310 nan 0.000 0.476 208 K N 2.364 122.766 120.400 0.004 0.000 2.154 208 K HA 0.252 4.571 4.320 -0.001 0.000 0.264 208 K C 0.051 176.653 176.600 0.003 0.000 1.008 208 K CA -0.441 55.844 56.287 -0.003 0.000 0.937 208 K CB 0.377 32.886 32.500 0.015 0.000 1.002 208 K HN 0.658 nan 8.250 nan 0.000 0.469 209 K N 0.536 120.932 120.400 -0.006 0.000 3.451 209 K HA -0.213 4.107 4.320 -0.001 0.000 0.273 209 K C -1.253 175.351 176.600 0.007 0.000 0.944 209 K CA 0.571 56.858 56.287 -0.002 0.000 0.734 209 K CB -1.243 31.263 32.500 0.010 0.000 1.437 209 K HN 0.722 nan 8.250 nan 0.000 0.454 210 A N 1.688 124.491 122.820 -0.029 0.000 2.340 210 A HA 0.320 4.639 4.320 -0.001 0.000 0.268 210 A C 0.306 177.906 177.584 0.027 0.000 1.100 210 A CA -0.304 51.737 52.037 0.007 0.000 0.803 210 A CB 0.548 19.426 19.000 -0.203 0.000 1.043 210 A HN 0.514 nan 8.150 nan 0.000 0.488 211 N N 1.427 120.190 118.700 0.105 0.000 2.420 211 N HA 0.376 5.116 4.740 -0.001 0.000 0.249 211 N C -1.268 174.310 175.510 0.112 0.000 1.033 211 N CA -0.028 53.074 53.050 0.087 0.000 0.944 211 N CB 0.768 39.310 38.487 0.093 0.000 1.113 211 N HN 0.239 nan 8.380 nan 0.000 0.502 212 V N 5.449 125.393 119.914 0.051 0.000 2.357 212 V HA 0.412 4.531 4.120 -0.001 0.000 0.284 212 V C 0.260 176.356 176.094 0.003 0.000 1.018 212 V CA -0.717 61.598 62.300 0.024 0.000 0.841 212 V CB 0.770 32.547 31.823 -0.078 0.000 0.991 212 V HN 0.573 nan 8.190 nan 0.000 0.437 213 I N 5.574 126.153 120.570 0.015 0.000 2.392 213 I HA 0.418 4.588 4.170 -0.001 0.000 0.295 213 I C -0.428 175.693 176.117 0.007 0.000 0.985 213 I CA -0.567 60.757 61.300 0.039 0.000 1.221 213 I CB 1.716 39.750 38.000 0.055 0.000 1.366 213 I HN 0.364 nan 8.210 nan 0.000 0.467 214 L N 5.749 127.018 121.223 0.077 0.000 2.257 214 L HA 0.345 4.684 4.340 -0.001 0.000 0.290 214 L C -0.550 176.395 176.870 0.125 0.000 1.044 214 L CA 0.088 54.971 54.840 0.073 0.000 0.810 214 L CB 0.680 42.819 42.059 0.134 0.000 1.193 214 L HN 0.525 nan 8.230 nan 0.000 0.425 215 D N 1.032 121.482 120.400 0.083 0.000 2.476 215 D HA 0.135 4.774 4.640 -0.001 0.000 0.251 215 D C 0.880 177.239 176.300 0.099 0.000 1.291 215 D CA -0.261 53.803 54.000 0.106 0.000 0.939 215 D CB 1.626 42.495 40.800 0.116 0.000 1.221 215 D HN 0.463 nan 8.370 nan 0.000 0.567 216 S N 1.927 117.682 115.700 0.093 0.000 2.442 216 S HA -0.114 4.355 4.470 -0.001 0.000 0.236 216 S C 1.781 176.390 174.600 0.015 0.000 1.007 216 S CA 0.783 59.012 58.200 0.048 0.000 0.965 216 S CB 0.043 63.250 63.200 0.011 0.000 0.773 216 S HN 0.395 nan 8.310 nan 0.000 0.504 217 A N 1.217 124.069 122.820 0.053 0.000 2.169 217 A HA 0.265 4.584 4.320 -0.001 0.000 0.212 217 A C 1.086 178.654 177.584 -0.027 0.000 1.153 217 A CA 0.499 52.500 52.037 -0.060 0.000 0.756 217 A CB -0.460 18.439 19.000 -0.168 0.000 0.813 217 A HN 0.489 nan 8.150 nan 0.000 0.471 218 T N 0.435 115.001 114.554 0.020 0.000 2.837 218 T HA 0.357 4.706 4.350 -0.001 0.000 0.285 218 T C 0.976 175.698 174.700 0.037 0.000 0.984 218 T CA 0.198 62.312 62.100 0.023 0.000 1.049 218 T CB 1.589 70.475 68.868 0.030 0.000 0.947 218 T HN 0.335 nan 8.240 nan 0.000 0.472 219 S N 1.024 116.746 115.700 0.038 0.000 2.660 219 S HA 0.315 4.785 4.470 -0.001 0.000 0.227 219 S C 0.286 174.925 174.600 0.064 0.000 0.948 219 S CA -0.474 57.758 58.200 0.054 0.000 0.948 219 S CB -0.168 63.063 63.200 0.052 0.000 0.779 219 S HN 0.448 nan 8.310 nan 0.000 0.487 220 V N 1.504 121.452 119.914 0.058 0.000 3.001 220 V HA 0.532 4.651 4.120 -0.001 0.000 0.314 220 V C -0.939 175.193 176.094 0.064 0.000 1.099 220 V CA -1.197 61.141 62.300 0.063 0.000 0.989 220 V CB 1.968 33.815 31.823 0.041 0.000 1.040 220 V HN 0.351 nan 8.190 nan 0.000 0.434 221 I N 2.919 123.532 120.570 0.070 0.000 2.359 221 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 221 I C 0.373 176.502 176.117 0.020 0.000 0.987 221 I CA 0.048 61.380 61.300 0.053 0.000 1.225 221 I CB 1.516 39.556 38.000 0.067 0.000 1.366 221 I HN 0.835 nan 8.210 nan 0.000 0.466 222 T N 4.046 118.601 114.554 0.002 0.000 2.932 222 T HA 0.852 5.202 4.350 -0.001 0.000 0.289 222 T C -0.740 173.880 174.700 -0.134 0.000 1.039 222 T CA -0.635 61.431 62.100 -0.056 0.000 1.024 222 T CB 2.165 70.990 68.868 -0.071 0.000 1.090 222 T HN 0.270 nan 8.240 nan 0.000 0.496 223 V N 2.903 122.668 119.914 -0.249 0.000 2.891 223 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 223 V C -2.653 173.192 176.094 -0.416 0.000 1.171 223 V CA -2.033 59.974 62.300 -0.488 0.000 0.943 223 V CB 2.754 34.517 31.823 -0.101 0.000 1.037 223 V HN 0.842 nan 8.190 nan 0.000 0.427 224 P HA 0.112 nan 4.420 nan 0.000 0.266 224 P C 0.991 178.288 177.300 -0.005 0.000 1.195 224 P CA 0.427 63.373 63.100 -0.257 0.000 0.768 224 P CB 0.590 32.145 31.700 -0.241 0.000 0.838 225 T N 1.440 116.002 114.554 0.014 0.000 2.624 225 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 225 T C 1.570 176.375 174.700 0.174 0.000 1.041 225 T CA 1.435 63.588 62.100 0.089 0.000 1.159 225 T CB -0.534 68.359 68.868 0.041 0.000 0.863 225 T HN 0.514 nan 8.240 nan 0.000 0.434 226 E N 0.191 120.473 120.200 0.137 0.000 2.065 226 E HA -0.146 4.203 4.350 -0.001 0.000 0.201 226 E C 1.877 178.605 176.600 0.213 0.000 1.016 226 E CA 1.283 57.773 56.400 0.151 0.000 0.818 226 E CB -0.654 29.121 29.700 0.125 0.000 0.749 226 E HN 0.564 nan 8.360 nan 0.000 0.453 227 F N 0.303 120.319 119.950 0.110 0.000 2.069 227 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 227 F C 2.358 178.304 175.800 0.243 0.000 1.113 227 F CA 1.745 59.845 58.000 0.166 0.000 1.214 227 F CB -0.491 38.600 39.000 0.153 0.000 0.978 227 F HN 0.031 nan 8.300 nan 0.000 0.474 228 F N 1.244 121.393 119.950 0.330 0.000 2.161 228 F HA -0.271 4.256 4.527 -0.001 0.000 0.300 228 F C 2.209 178.119 175.800 0.183 0.000 1.089 228 F CA 1.845 60.005 58.000 0.267 0.000 1.282 228 F CB -0.617 38.480 39.000 0.162 0.000 1.010 228 F HN -0.037 nan 8.300 nan 0.000 0.485 229 N N 0.459 119.330 118.700 0.286 0.000 2.039 229 N HA -0.196 4.543 4.740 -0.001 0.000 0.193 229 N C 1.860 177.358 175.510 -0.019 0.000 1.044 229 N CA 1.664 54.789 53.050 0.125 0.000 0.847 229 N CB -0.799 37.766 38.487 0.130 0.000 1.030 229 N HN 0.412 nan 8.380 nan 0.000 0.422 230 Q N 0.185 119.970 119.800 -0.025 0.000 2.082 230 Q HA -0.213 4.126 4.340 -0.001 0.000 0.211 230 Q C 2.039 177.938 176.000 -0.168 0.000 1.002 230 Q CA 1.338 57.078 55.803 -0.104 0.000 0.868 230 Q CB -0.837 27.816 28.738 -0.143 0.000 0.931 230 Q HN 0.438 nan 8.270 nan 0.000 0.414 231 F N 1.310 121.074 119.950 -0.310 0.000 2.102 231 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 231 F C 2.219 177.803 175.800 -0.360 0.000 1.105 231 F CA 1.099 58.889 58.000 -0.351 0.000 1.239 231 F CB -0.265 38.572 39.000 -0.272 0.000 0.991 231 F HN -0.182 nan 8.300 nan 0.000 0.474 232 V N 0.923 120.505 119.914 -0.553 0.000 2.427 232 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 232 V C 2.445 178.299 176.094 -0.399 0.000 1.051 232 V CA 2.147 64.147 62.300 -0.501 0.000 1.048 232 V CB -0.758 30.876 31.823 -0.315 0.000 0.666 232 V HN 0.516 nan 8.190 nan 0.000 0.456 233 E N 0.012 120.034 120.200 -0.297 0.000 2.058 233 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 233 E C 2.366 178.747 176.600 -0.365 0.000 0.997 233 E CA 1.844 58.094 56.400 -0.249 0.000 0.801 233 E CB -0.228 29.379 29.700 -0.156 0.000 0.746 233 E HN 0.519 nan 8.360 nan 0.000 0.450 234 S N 0.073 115.504 115.700 -0.448 0.000 2.359 234 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 234 S C 2.022 175.946 174.600 -1.126 0.000 1.039 234 S CA 1.349 59.177 58.200 -0.620 0.000 1.042 234 S CB -0.439 62.488 63.200 -0.456 0.000 0.915 234 S HN 0.536 nan 8.310 nan 0.000 0.439 235 A N 0.632 122.819 122.820 -1.056 0.000 2.032 235 A HA -0.110 4.209 4.320 -0.001 0.000 0.221 235 A C 2.298 179.470 177.584 -0.686 0.000 1.165 235 A CA 2.021 53.471 52.037 -0.979 0.000 0.645 235 A CB -0.794 17.677 19.000 -0.881 0.000 0.807 235 A HN 0.480 nan 8.150 nan 0.000 0.453 236 S N -0.453 114.941 115.700 -0.509 0.000 2.335 236 S HA -0.130 4.339 4.470 -0.001 0.000 0.216 236 S C 1.964 176.367 174.600 -0.329 0.000 1.032 236 S CA 1.526 59.533 58.200 -0.322 0.000 1.000 236 S CB -0.652 62.419 63.200 -0.214 0.000 0.928 236 S HN 0.396 nan 8.310 nan 0.000 0.434 237 V N 1.993 121.693 119.914 -0.358 0.000 2.332 237 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 237 V C 1.237 177.260 176.094 -0.119 0.000 1.055 237 V CA 1.552 63.731 62.300 -0.201 0.000 1.038 237 V CB -1.098 30.662 31.823 -0.105 0.000 0.651 237 V HN 0.651 nan 8.190 nan 0.000 0.450 238 F N 0.140 120.011 119.950 -0.132 0.000 2.461 238 F HA 0.545 5.071 4.527 -0.001 0.000 0.321 238 F C 0.489 176.207 175.800 -0.137 0.000 1.203 238 F CA -1.630 56.298 58.000 -0.120 0.000 1.238 238 F CB -0.616 38.317 39.000 -0.112 0.000 1.528 238 F HN -0.097 nan 8.300 nan 0.000 0.554 239 K N 2.054 122.397 120.400 -0.096 0.000 4.889 239 K HA -0.175 4.144 4.320 -0.001 0.000 0.283 239 K C -1.049 175.470 176.600 -0.135 0.000 0.677 239 K CA 0.219 56.440 56.287 -0.110 0.000 0.756 239 K CB -0.342 32.131 32.500 -0.046 0.000 2.093 239 K HN 0.517 nan 8.250 nan 0.000 0.371 240 V N 5.584 125.331 119.914 -0.277 0.000 2.383 240 V HA 0.208 4.328 4.120 -0.001 0.000 0.275 240 V C -1.877 173.995 176.094 -0.369 0.000 1.036 240 V CA -1.644 60.449 62.300 -0.344 0.000 0.889 240 V CB 1.352 32.853 31.823 -0.536 0.000 0.985 240 V HN 0.547 nan 8.190 nan 0.000 0.459 241 P HA 0.285 nan 4.420 nan 0.000 0.263 241 P C -0.620 176.636 177.300 -0.074 0.000 1.601 241 P CA 0.013 63.038 63.100 -0.125 0.000 1.161 241 P CB -0.177 31.491 31.700 -0.054 0.000 1.730 242 F N 0.637 120.580 119.950 -0.011 0.000 2.321 242 F HA 0.314 4.840 4.527 -0.001 0.000 0.318 242 F C 1.870 177.687 175.800 0.029 0.000 1.129 242 F CA -1.190 56.821 58.000 0.019 0.000 1.074 242 F CB 0.054 39.058 39.000 0.007 0.000 1.432 242 F HN 0.130 nan 8.300 nan 0.000 0.502 243 S N 0.394 116.154 115.700 0.100 0.000 2.775 243 S HA -0.089 4.380 4.470 -0.001 0.000 0.250 243 S C 1.059 175.627 174.600 -0.054 0.000 1.391 243 S CA -0.176 58.052 58.200 0.047 0.000 0.972 243 S CB -0.217 63.011 63.200 0.046 0.000 0.963 243 S HN 0.562 nan 8.310 nan 0.000 0.570 244 L N -0.406 120.814 121.223 -0.004 0.000 2.376 244 L HA 0.208 4.548 4.340 -0.001 0.000 0.219 244 L C 0.958 177.792 176.870 -0.061 0.000 1.133 244 L CA 1.461 56.281 54.840 -0.033 0.000 0.816 244 L CB -0.446 41.756 42.059 0.238 0.000 0.933 244 L HN 0.755 nan 8.230 nan 0.000 0.449 245 Y N -2.691 117.465 120.300 -0.239 0.000 2.675 245 Y HA 0.366 4.915 4.550 -0.001 0.000 0.248 245 Y C -0.210 175.670 175.900 -0.032 0.000 1.161 245 Y CA -0.777 57.254 58.100 -0.115 0.000 1.203 245 Y CB 1.012 39.487 38.460 0.025 0.000 1.262 245 Y HN -0.309 nan 8.280 nan 0.000 0.544 246 V N 0.453 120.415 119.914 0.079 0.000 2.487 246 V HA 0.537 4.657 4.120 -0.001 0.000 0.298 246 V C -0.126 176.154 176.094 0.311 0.000 1.028 246 V CA -0.368 62.045 62.300 0.189 0.000 0.860 246 V CB 1.889 33.794 31.823 0.137 0.000 0.991 246 V HN 0.165 nan 8.190 nan 0.000 0.427 247 T N 2.306 117.058 114.554 0.330 0.000 2.778 247 T HA 0.520 4.870 4.350 -0.001 0.000 0.293 247 T C -0.185 174.628 174.700 0.188 0.000 1.144 247 T CA -0.177 62.113 62.100 0.316 0.000 1.010 247 T CB 1.920 71.027 68.868 0.398 0.000 1.325 247 T HN 0.753 nan 8.240 nan 0.000 0.515 248 T N 0.831 115.465 114.554 0.134 0.000 2.918 248 T HA 0.196 4.545 4.350 -0.001 0.000 0.302 248 T C 1.489 176.240 174.700 0.086 0.000 1.045 248 T CA -0.575 61.581 62.100 0.092 0.000 1.114 248 T CB 0.222 69.128 68.868 0.063 0.000 0.965 248 T HN 0.714 nan 8.240 nan 0.000 0.540 249 c N 1.658 120.300 118.600 0.069 0.000 2.481 249 c HA 0.214 4.783 4.570 -0.001 0.000 0.275 249 c C 2.460 176.573 174.090 0.038 0.000 1.419 249 c CA 0.299 56.662 56.329 0.056 0.000 1.773 249 c CB -1.397 41.143 42.510 0.049 0.000 1.862 249 c HN 1.090 nan 8.230 nan 0.000 0.530 250 G N 0.720 109.542 108.800 0.036 0.000 3.448 250 G HA2 0.068 4.028 3.960 -0.001 0.000 0.261 250 G HA3 0.068 4.028 3.960 -0.001 0.000 0.261 250 G C 0.256 175.169 174.900 0.023 0.000 1.173 250 G CA 0.034 45.149 45.100 0.025 0.000 0.835 250 G HN 0.459 nan 8.290 nan 0.000 0.534 254 K N 1.377 121.789 120.400 0.021 0.000 2.589 254 K HA 0.362 4.682 4.320 -0.001 0.000 0.192 254 K C 0.109 176.739 176.600 0.050 0.000 1.029 254 K CA 0.018 56.319 56.287 0.024 0.000 1.031 254 K CB -0.470 32.034 32.500 0.007 0.000 0.821 254 K HN 0.455 nan 8.250 nan 0.000 0.502 255 L N 2.253 123.523 121.223 0.078 0.000 2.375 255 L HA 0.324 4.663 4.340 -0.001 0.000 0.271 255 L C -1.890 175.098 176.870 0.196 0.000 1.107 255 L CA -2.237 52.696 54.840 0.156 0.000 0.806 255 L CB 0.653 42.860 42.059 0.247 0.000 1.146 255 L HN 0.100 nan 8.230 nan 0.000 0.447 256 P HA 0.155 nan 4.420 nan 0.000 0.276 256 P C -0.649 176.890 177.300 0.398 0.000 1.244 256 P CA -0.481 62.737 63.100 0.198 0.000 0.801 256 P CB 0.636 32.373 31.700 0.060 0.000 1.006 257 T N 1.501 116.264 114.554 0.348 0.000 2.910 257 T HA 0.266 4.615 4.350 -0.001 0.000 0.293 257 T C 0.027 175.035 174.700 0.513 0.000 1.015 257 T CA -0.029 62.322 62.100 0.418 0.000 1.094 257 T CB 0.139 69.159 68.868 0.254 0.000 0.968 257 T HN 0.207 nan 8.240 nan 0.000 0.521 258 L N 3.235 124.741 121.223 0.471 0.000 2.275 258 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 258 L C -0.286 176.684 176.870 0.166 0.000 1.046 258 L CA -0.066 54.911 54.840 0.228 0.000 0.805 258 L CB 0.774 42.741 42.059 -0.154 0.000 1.193 258 L HN 0.627 nan 8.230 nan 0.000 0.426 259 E N 4.620 124.826 120.200 0.009 0.000 2.224 259 E HA 0.300 4.650 4.350 -0.001 0.000 0.265 259 E C -1.722 174.766 176.600 -0.186 0.000 0.878 259 E CA -0.436 55.985 56.400 0.034 0.000 0.759 259 E CB 1.598 31.322 29.700 0.041 0.000 1.164 259 E HN 0.451 nan 8.360 nan 0.000 0.414 260 Y N 2.482 122.809 120.300 0.046 0.000 2.402 260 Y HA 0.296 4.845 4.550 -0.001 0.000 0.332 260 Y C 0.042 175.926 175.900 -0.027 0.000 0.960 260 Y CA -0.958 57.129 58.100 -0.023 0.000 1.228 260 Y CB 0.924 39.357 38.460 -0.044 0.000 1.120 260 Y HN 0.172 nan 8.280 nan 0.000 0.491 261 R N 1.971 122.495 120.500 0.039 0.000 2.295 261 R HA 0.539 4.879 4.340 -0.001 0.000 0.324 261 R C -0.208 176.081 176.300 -0.019 0.000 0.968 261 R CA -0.534 55.546 56.100 -0.033 0.000 0.837 261 R CB 1.413 31.676 30.300 -0.062 0.000 1.133 261 R HN 0.662 nan 8.270 nan 0.000 0.450 262 S N 2.030 117.698 115.700 -0.054 0.000 2.745 262 S HA 0.415 4.884 4.470 -0.001 0.000 0.292 262 S C -1.681 172.899 174.600 -0.034 0.000 1.127 262 S CA -1.235 56.954 58.200 -0.019 0.000 1.007 262 S CB 1.375 64.588 63.200 0.021 0.000 1.165 262 S HN 0.265 nan 8.310 nan 0.000 0.544 263 P HA 0.049 nan 4.420 nan 0.000 0.218 263 P C 0.504 177.790 177.300 -0.024 0.000 1.149 263 P CA 1.269 64.362 63.100 -0.012 0.000 0.817 263 P CB -0.140 31.562 31.700 0.003 0.000 0.785 264 N N -2.222 116.461 118.700 -0.027 0.000 2.332 264 N HA 0.074 4.813 4.740 -0.001 0.000 0.190 264 N C 0.450 175.907 175.510 -0.089 0.000 1.117 264 N CA -0.058 52.972 53.050 -0.034 0.000 0.883 264 N CB 0.470 38.960 38.487 0.005 0.000 1.089 264 N HN -0.042 nan 8.380 nan 0.000 0.480 265 K N 0.730 121.027 120.400 -0.172 0.000 2.508 265 K HA 0.417 4.737 4.320 -0.001 0.000 0.260 265 K C -1.839 174.443 176.600 -0.530 0.000 0.949 265 K CA -0.490 55.584 56.287 -0.356 0.000 0.834 265 K CB 2.296 34.527 32.500 -0.448 0.000 1.365 265 K HN -0.307 nan 8.250 nan 0.000 0.437 266 V N 4.471 124.068 119.914 -0.528 0.000 2.409 266 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 266 V C -1.219 174.567 176.094 -0.513 0.000 1.020 266 V CA -0.641 61.406 62.300 -0.423 0.000 0.848 266 V CB 0.851 32.560 31.823 -0.190 0.000 0.990 266 V HN 0.633 nan 8.190 nan 0.000 0.430 267 Y N 2.511 122.776 120.300 -0.057 0.000 2.342 267 Y HA 0.672 5.221 4.550 -0.001 0.000 0.334 267 Y C 0.792 176.823 175.900 0.219 0.000 1.067 267 Y CA -0.808 57.255 58.100 -0.061 0.000 1.128 267 Y CB 1.876 40.121 38.460 -0.357 0.000 1.200 267 Y HN 0.682 nan 8.280 nan 0.000 0.464 268 T N 1.047 115.883 114.554 0.469 0.000 2.900 268 T HA 0.718 5.067 4.350 -0.001 0.000 0.295 268 T C -1.399 173.560 174.700 0.432 0.000 1.044 268 T CA -0.870 61.472 62.100 0.403 0.000 0.995 268 T CB 1.452 70.474 68.868 0.257 0.000 1.072 268 T HN 0.262 nan 8.240 nan 0.000 0.473 269 L N 2.192 123.669 121.223 0.422 0.000 2.349 269 L HA 0.595 4.934 4.340 -0.001 0.000 0.278 269 L C 0.168 177.269 176.870 0.385 0.000 0.996 269 L CA -0.660 54.413 54.840 0.387 0.000 0.825 269 L CB 1.272 43.619 42.059 0.480 0.000 1.243 269 L HN 0.837 nan 8.230 nan 0.000 0.412 270 E N 4.466 124.798 120.200 0.221 0.000 2.312 270 E HA 0.322 4.671 4.350 -0.001 0.000 0.259 270 E C -1.564 174.937 176.600 -0.165 0.000 1.122 270 E CA -1.273 55.199 56.400 0.120 0.000 0.922 270 E CB 0.544 30.273 29.700 0.049 0.000 1.109 270 E HN 0.333 nan 8.360 nan 0.000 0.442 271 P HA -0.245 nan 4.420 nan 0.000 0.216 271 P C 0.839 177.878 177.300 -0.435 0.000 1.153 271 P CA 1.424 64.036 63.100 -0.814 0.000 0.858 271 P CB 0.195 31.704 31.700 -0.319 0.000 0.789 272 K N -0.677 119.609 120.400 -0.191 0.000 2.206 272 K HA -0.281 4.038 4.320 -0.001 0.000 0.211 272 K C 1.784 178.339 176.600 -0.075 0.000 1.047 272 K CA 1.982 58.214 56.287 -0.092 0.000 0.933 272 K CB -0.168 32.304 32.500 -0.046 0.000 0.721 272 K HN 0.215 nan 8.250 nan 0.000 0.471 273 Q N -1.971 117.778 119.800 -0.084 0.000 2.350 273 Q HA 0.009 4.349 4.340 -0.001 0.000 0.225 273 Q C 0.700 176.774 176.000 0.124 0.000 0.878 273 Q CA 0.255 56.075 55.803 0.029 0.000 0.935 273 Q CB 0.611 29.400 28.738 0.084 0.000 1.099 273 Q HN 0.551 nan 8.270 nan 0.000 0.527 274 Y N -2.461 117.914 120.300 0.125 0.000 2.584 274 Y HA 0.506 5.055 4.550 -0.001 0.000 0.254 274 Y C -0.390 175.598 175.900 0.148 0.000 1.177 274 Y CA -0.910 57.271 58.100 0.134 0.000 1.216 274 Y CB 0.601 39.142 38.460 0.134 0.000 1.172 274 Y HN -0.151 nan 8.280 nan 0.000 0.529 275 L N 2.430 123.713 121.223 0.101 0.000 2.317 275 L HA 0.504 4.844 4.340 -0.001 0.000 0.281 275 L C -0.719 176.218 176.870 0.113 0.000 1.024 275 L CA -1.164 53.750 54.840 0.124 0.000 0.810 275 L CB 1.451 43.529 42.059 0.031 0.000 1.240 275 L HN 0.158 nan 8.230 nan 0.000 0.427 276 E N 4.662 124.942 120.200 0.134 0.000 2.234 276 E HA 0.481 4.831 4.350 -0.001 0.000 0.266 276 E C -2.263 174.393 176.600 0.094 0.000 0.877 276 E CA -1.728 54.733 56.400 0.101 0.000 0.758 276 E CB 2.098 31.859 29.700 0.100 0.000 1.170 276 E HN 0.264 nan 8.360 nan 0.000 0.415 277 P HA 0.094 nan 4.420 nan 0.000 0.341 277 P C 0.778 178.116 177.300 0.063 0.000 1.407 277 P CA 0.016 63.156 63.100 0.066 0.000 0.837 277 P CB 0.684 32.414 31.700 0.050 0.000 2.024 278 E N -0.377 119.846 120.200 0.038 0.000 2.103 278 E HA -0.208 4.141 4.350 -0.001 0.000 0.229 278 E C 0.185 176.803 176.600 0.029 0.000 1.061 278 E CA 1.950 58.368 56.400 0.030 0.000 0.916 278 E CB -0.724 28.992 29.700 0.027 0.000 0.806 278 E HN 0.459 nan 8.360 nan 0.000 0.489 279 S N -2.529 113.188 115.700 0.028 0.000 2.995 279 S HA 0.225 4.694 4.470 -0.001 0.000 0.270 279 S C -0.147 174.476 174.600 0.038 0.000 0.575 279 S CA 0.183 58.403 58.200 0.034 0.000 0.637 279 S CB -0.010 63.213 63.200 0.037 0.000 0.828 279 S HN 0.380 nan 8.310 nan 0.000 0.637 280 A N 4.725 127.568 122.820 0.039 0.000 1.969 280 A HA 0.360 4.680 4.320 -0.001 0.000 0.218 280 A C 0.790 178.407 177.584 0.055 0.000 1.169 280 A CA 0.955 53.017 52.037 0.042 0.000 0.635 280 A CB -0.290 18.733 19.000 0.038 0.000 0.810 280 A HN 0.793 nan 8.150 nan 0.000 0.445 281 L N -1.666 119.594 121.223 0.061 0.000 2.333 281 L HA 0.545 4.885 4.340 -0.001 0.000 0.269 281 L C -0.833 176.090 176.870 0.088 0.000 1.010 281 L CA -0.909 53.979 54.840 0.080 0.000 0.818 281 L CB 2.002 44.108 42.059 0.079 0.000 1.306 281 L HN 0.089 nan 8.230 nan 0.000 0.430 282 c N 1.816 120.486 118.600 0.116 0.000 2.797 282 c HA 0.594 5.164 4.570 -0.001 0.000 0.306 282 c C -0.111 174.082 174.090 0.171 0.000 1.207 282 c CA -0.693 55.714 56.329 0.130 0.000 1.507 282 c CB 2.193 44.781 42.510 0.130 0.000 2.028 282 c HN 0.734 nan 8.230 nan 0.000 0.475 283 M N 2.478 122.183 119.600 0.175 0.000 2.300 283 M HA 0.386 4.866 4.480 -0.001 0.000 0.348 283 M C -0.738 175.730 176.300 0.280 0.000 1.151 283 M CA -0.743 54.689 55.300 0.221 0.000 1.046 283 M CB 1.399 34.107 32.600 0.180 0.000 1.647 283 M HN 0.464 nan 8.290 nan 0.000 0.451 284 L N 4.157 125.588 121.223 0.346 0.000 2.530 284 L HA 0.023 4.362 4.340 -0.001 0.000 0.273 284 L C 0.891 177.964 176.870 0.339 0.000 1.141 284 L CA 0.513 55.582 54.840 0.382 0.000 0.905 284 L CB -0.372 41.879 42.059 0.320 0.000 1.202 284 L HN 0.570 nan 8.230 nan 0.000 0.473 285 N N 4.895 123.780 118.700 0.309 0.000 2.441 285 N HA 0.109 4.849 4.740 -0.001 0.000 0.225 285 N C -0.580 175.039 175.510 0.183 0.000 1.208 285 N CA 0.181 53.370 53.050 0.231 0.000 0.847 285 N CB -0.265 38.347 38.487 0.209 0.000 1.121 285 N HN 0.485 nan 8.380 nan 0.000 0.479 286 I N 0.772 121.443 120.570 0.169 0.000 2.389 286 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 286 I C -0.284 175.876 176.117 0.072 0.000 0.999 286 I CA -1.122 60.225 61.300 0.079 0.000 1.129 286 I CB 1.908 39.911 38.000 0.006 0.000 1.288 286 I HN -0.230 nan 8.210 nan 0.000 0.444 287 V N 6.257 126.179 119.914 0.014 0.000 2.540 287 V HA 0.686 4.805 4.120 -0.001 0.000 0.302 287 V C -2.690 173.305 176.094 -0.164 0.000 1.035 287 V CA -2.237 60.034 62.300 -0.049 0.000 0.873 287 V CB 1.915 33.754 31.823 0.027 0.000 0.992 287 V HN 0.474 nan 8.190 nan 0.000 0.428 288 P HA 0.577 nan 4.420 nan 0.000 0.281 288 P C -0.836 176.369 177.300 -0.157 0.000 1.252 288 P CA -0.029 62.912 63.100 -0.265 0.000 0.778 288 P CB 0.656 32.098 31.700 -0.431 0.000 0.895 289 I N 0.227 120.719 120.570 -0.129 0.000 2.735 289 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 289 I C -0.998 175.058 176.117 -0.102 0.000 1.452 289 I CA -0.819 60.423 61.300 -0.097 0.000 1.061 289 I CB 2.117 40.067 38.000 -0.083 0.000 1.383 289 I HN 0.002 nan 8.210 nan 0.000 0.425 290 D N 6.857 127.214 120.400 -0.071 0.000 2.402 290 D HA 0.291 4.930 4.640 -0.001 0.000 0.235 290 D C 0.859 177.129 176.300 -0.050 0.000 1.226 290 D CA 0.014 53.977 54.000 -0.062 0.000 0.918 290 D CB 1.651 42.430 40.800 -0.034 0.000 1.043 290 D HN 0.546 nan 8.370 nan 0.000 0.506 291 L N 1.306 122.494 121.223 -0.058 0.000 2.529 291 L HA 0.199 4.539 4.340 -0.001 0.000 0.223 291 L C 1.050 177.907 176.870 -0.021 0.000 1.113 291 L CA 0.421 55.239 54.840 -0.036 0.000 0.861 291 L CB 0.072 42.110 42.059 -0.035 0.000 1.012 291 L HN 0.389 nan 8.230 nan 0.000 0.461 297 N N 1.342 120.076 118.700 0.057 0.000 2.701 297 N HA -0.158 4.581 4.740 -0.001 0.000 0.250 297 N C -1.134 174.490 175.510 0.190 0.000 1.046 297 N CA 1.725 54.855 53.050 0.132 0.000 0.733 297 N CB -0.903 37.677 38.487 0.156 0.000 0.973 297 N HN 0.568 nan 8.380 nan 0.000 0.541 298 T N 0.493 115.077 114.554 0.050 0.000 2.837 298 T HA 0.639 4.988 4.350 -0.001 0.000 0.285 298 T C -0.008 174.662 174.700 -0.049 0.000 0.984 298 T CA -0.174 61.974 62.100 0.079 0.000 1.049 298 T CB 0.896 69.776 68.868 0.020 0.000 0.947 298 T HN 0.039 nan 8.240 nan 0.000 0.472 299 F N 1.132 121.041 119.950 -0.069 0.000 2.565 299 F HA 0.614 5.141 4.527 -0.001 0.000 0.313 299 F C -0.373 175.378 175.800 -0.081 0.000 1.091 299 F CA -1.027 56.921 58.000 -0.088 0.000 0.915 299 F CB 1.843 40.793 39.000 -0.084 0.000 1.208 299 F HN 0.202 nan 8.300 nan 0.000 0.453 300 V N 4.017 123.974 119.914 0.072 0.000 2.555 300 V HA 0.473 4.592 4.120 -0.001 0.000 0.302 300 V C -0.525 175.539 176.094 -0.051 0.000 1.038 300 V CA -0.820 61.483 62.300 0.005 0.000 0.887 300 V CB 2.095 33.920 31.823 0.003 0.000 0.991 300 V HN 0.515 nan 8.190 nan 0.000 0.434 301 L N 4.411 125.551 121.223 -0.138 0.000 2.295 301 L HA 0.647 4.986 4.340 -0.001 0.000 0.281 301 L C 0.855 177.688 176.870 -0.061 0.000 1.018 301 L CA -0.076 54.624 54.840 -0.234 0.000 0.841 301 L CB 1.206 42.876 42.059 -0.648 0.000 1.218 301 L HN 0.828 nan 8.230 nan 0.000 0.424 302 G N 0.937 109.752 108.800 0.026 0.000 2.630 302 G HA2 0.078 4.038 3.960 -0.001 0.000 0.223 302 G HA3 0.078 4.038 3.960 -0.001 0.000 0.223 302 G C 0.277 175.251 174.900 0.122 0.000 1.434 302 G CA -0.164 44.978 45.100 0.071 0.000 1.057 302 G HN 0.517 nan 8.290 nan 0.000 0.570 303 D N 0.254 120.713 120.400 0.097 0.000 2.182 303 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 303 D C -0.208 176.159 176.300 0.112 0.000 0.986 303 D CA 1.146 55.200 54.000 0.091 0.000 0.847 303 D CB -0.681 40.155 40.800 0.059 0.000 0.942 303 D HN 0.088 nan 8.370 nan 0.000 0.467 304 P HA -0.120 nan 4.420 nan 0.000 0.218 304 P C 1.317 178.727 177.300 0.182 0.000 1.148 304 P CA 0.765 63.953 63.100 0.146 0.000 0.822 304 P CB -0.061 31.747 31.700 0.179 0.000 0.784 305 F N -0.420 119.572 119.950 0.071 0.000 2.149 305 F HA -0.004 4.522 4.527 -0.001 0.000 0.294 305 F C 2.131 178.012 175.800 0.135 0.000 1.095 305 F CA 1.310 59.378 58.000 0.113 0.000 1.276 305 F CB -0.493 38.527 39.000 0.033 0.000 1.023 305 F HN -0.284 nan 8.300 nan 0.000 0.480 306 M N -0.327 119.439 119.600 0.277 0.000 2.460 306 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 306 M C 1.925 178.222 176.300 -0.006 0.000 1.071 306 M CA 1.134 56.523 55.300 0.148 0.000 1.096 306 M CB -0.330 32.356 32.600 0.143 0.000 1.408 306 M HN 0.059 nan 8.290 nan 0.000 0.463 307 R N 0.262 120.742 120.500 -0.034 0.000 2.153 307 R HA -0.057 4.282 4.340 -0.001 0.000 0.218 307 R C 2.182 178.385 176.300 -0.162 0.000 1.072 307 R CA 0.885 56.925 56.100 -0.099 0.000 0.990 307 R CB -0.045 30.219 30.300 -0.060 0.000 0.889 307 R HN 0.346 nan 8.270 nan 0.000 0.452 308 K N -0.348 119.907 120.400 -0.243 0.000 2.276 308 K HA 0.019 4.339 4.320 -0.001 0.000 0.198 308 K C -0.457 175.755 176.600 -0.646 0.000 1.052 308 K CA 0.499 56.513 56.287 -0.455 0.000 0.984 308 K CB 0.483 32.634 32.500 -0.582 0.000 0.836 308 K HN -0.041 nan 8.250 nan 0.000 0.490 309 Y N 0.482 120.625 120.300 -0.262 0.000 2.334 309 Y HA 0.219 4.768 4.550 -0.001 0.000 0.336 309 Y C -0.436 175.451 175.900 -0.022 0.000 0.960 309 Y CA -1.523 56.476 58.100 -0.169 0.000 1.164 309 Y CB 0.787 39.016 38.460 -0.384 0.000 1.155 309 Y HN -0.057 nan 8.280 nan 0.000 0.478 310 F N 4.599 124.586 119.950 0.062 0.000 2.538 310 F HA 0.390 4.916 4.527 -0.001 0.000 0.371 310 F C 0.292 176.021 175.800 -0.119 0.000 1.087 310 F CA -0.303 57.712 58.000 0.025 0.000 1.250 310 F CB 0.451 39.538 39.000 0.144 0.000 1.110 310 F HN 0.503 nan 8.300 nan 0.000 0.570 311 T N 3.691 117.722 114.554 -0.872 0.000 2.908 311 T HA 0.772 5.121 4.350 -0.001 0.000 0.290 311 T C -1.028 172.869 174.700 -1.339 0.000 1.034 311 T CA -0.905 60.550 62.100 -1.076 0.000 1.010 311 T CB 1.627 69.995 68.868 -0.833 0.000 1.068 311 T HN 0.521 nan 8.240 nan 0.000 0.481 312 V N 2.230 121.289 119.914 -1.426 0.000 2.638 312 V HA 0.475 4.594 4.120 -0.001 0.000 0.306 312 V C -1.600 173.723 176.094 -1.284 0.000 1.052 312 V CA -0.985 60.667 62.300 -1.081 0.000 0.885 312 V CB 1.641 33.019 31.823 -0.742 0.000 0.999 312 V HN 0.964 nan 8.190 nan 0.000 0.424 313 Y N 2.330 121.976 120.300 -1.090 0.000 2.376 313 Y HA 0.507 5.057 4.550 -0.001 0.000 0.326 313 Y C -0.133 175.189 175.900 -0.964 0.000 0.970 313 Y CA -0.689 56.508 58.100 -1.505 0.000 1.248 313 Y CB 1.560 38.389 38.460 -2.719 0.000 1.117 313 Y HN 0.539 nan 8.280 nan 0.000 0.476 314 D N 2.756 122.961 120.400 -0.325 0.000 2.453 314 D HA 0.135 4.774 4.640 -0.001 0.000 0.238 314 D C -0.113 176.335 176.300 0.246 0.000 1.088 314 D CA -0.356 53.638 54.000 -0.011 0.000 0.854 314 D CB 0.692 41.520 40.800 0.046 0.000 1.076 314 D HN 0.496 nan 8.370 nan 0.000 0.533 315 Y N 1.767 122.233 120.300 0.276 0.000 2.220 315 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 315 Y C 1.950 178.065 175.900 0.358 0.000 1.129 315 Y CA 0.749 59.004 58.100 0.258 0.000 1.161 315 Y CB 0.084 38.514 38.460 -0.050 0.000 0.997 315 Y HN 0.369 nan 8.280 nan 0.000 0.522 316 D N -0.076 120.559 120.400 0.392 0.000 2.170 316 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 316 D C 1.188 177.680 176.300 0.320 0.000 1.004 316 D CA 1.624 55.798 54.000 0.290 0.000 0.860 316 D CB -0.332 40.569 40.800 0.168 0.000 0.931 316 D HN 0.454 nan 8.370 nan 0.000 0.448 317 N N -0.858 118.026 118.700 0.308 0.000 2.184 317 N HA -0.025 4.715 4.740 -0.001 0.000 0.206 317 N C -0.428 175.276 175.510 0.323 0.000 1.151 317 N CA -0.053 53.120 53.050 0.205 0.000 0.878 317 N CB 0.565 39.067 38.487 0.026 0.000 1.014 317 N HN 0.400 nan 8.380 nan 0.000 0.512 318 H N 0.654 119.879 119.070 0.259 0.000 2.770 318 H HA -0.132 4.423 4.556 -0.001 0.000 0.309 318 H C -0.140 175.296 175.328 0.180 0.000 1.206 318 H CA 0.927 57.111 56.048 0.227 0.000 1.147 318 H CB -1.692 28.086 29.762 0.027 0.000 1.422 318 H HN 0.336 nan 8.280 nan 0.000 0.420 319 T N -2.850 111.905 114.554 0.335 0.000 2.901 319 T HA 0.704 5.053 4.350 -0.001 0.000 0.293 319 T C -0.094 174.712 174.700 0.178 0.000 1.084 319 T CA -0.844 61.404 62.100 0.247 0.000 1.008 319 T CB 3.117 72.112 68.868 0.213 0.000 1.170 319 T HN 0.032 nan 8.240 nan 0.000 0.509 320 V N 0.666 120.600 119.914 0.034 0.000 2.540 320 V HA 0.819 4.939 4.120 -0.001 0.000 0.302 320 V C 0.632 176.380 176.094 -0.576 0.000 1.035 320 V CA -0.568 61.473 62.300 -0.433 0.000 0.873 320 V CB 1.642 33.165 31.823 -0.500 0.000 0.992 320 V HN 1.318 nan 8.190 nan 0.000 0.428 321 G N 2.758 110.956 108.800 -1.005 0.000 2.448 321 G HA2 0.778 4.738 3.960 -0.001 0.000 0.324 321 G HA3 0.778 4.738 3.960 -0.001 0.000 0.324 321 G C -1.516 172.681 174.900 -1.172 0.000 1.203 321 G CA -0.372 44.031 45.100 -1.162 0.000 0.954 321 G HN 0.371 nan 8.290 nan 0.000 0.480 322 F N 0.296 119.920 119.950 -0.543 0.000 2.563 322 F HA 0.824 5.350 4.527 -0.001 0.000 0.316 322 F C 0.376 176.080 175.800 -0.159 0.000 1.076 322 F CA -0.790 56.989 58.000 -0.368 0.000 0.921 322 F CB 2.803 41.523 39.000 -0.467 0.000 1.209 322 F HN 0.745 nan 8.300 nan 0.000 0.462 323 A N 1.601 124.544 122.820 0.204 0.000 2.604 323 A HA 0.658 4.978 4.320 -0.001 0.000 0.295 323 A C -1.866 175.962 177.584 0.406 0.000 1.067 323 A CA -0.777 51.432 52.037 0.287 0.000 0.683 323 A CB 1.082 20.113 19.000 0.052 0.000 1.281 323 A HN 0.560 nan 8.150 nan 0.000 0.407 324 L N 1.823 123.249 121.223 0.338 0.000 2.660 324 L HA 0.294 4.633 4.340 -0.001 0.000 0.272 324 L C 1.265 178.268 176.870 0.223 0.000 1.194 324 L CA 0.929 55.855 54.840 0.144 0.000 0.945 324 L CB -0.600 41.519 42.059 0.100 0.000 1.212 324 L HN 0.913 nan 8.230 nan 0.000 0.490 325 A N 6.305 129.229 122.820 0.174 0.000 2.498 325 A HA 0.310 4.629 4.320 -0.001 0.000 0.239 325 A C 0.599 178.309 177.584 0.210 0.000 1.068 325 A CA -0.185 52.023 52.037 0.284 0.000 0.766 325 A CB 0.006 19.120 19.000 0.190 0.000 1.003 325 A HN 0.754 nan 8.150 nan 0.000 0.497 326 K N 0.000 120.566 120.400 0.276 0.000 2.780 326 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 326 K CA 0.000 56.390 56.287 0.171 0.000 0.838 326 K CB 0.000 32.555 32.500 0.091 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543