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 2wwf_1_B DATA FIRST_RESID 3 DATA SEQUENCE DDKKKGKFIV FEGLDRSGKS TQSKLLVEYL KNNNVEVKHL YFPNRETGIG DATA SEQUENCE QIISKYLKME NSMSNETIHL LFSANRWEHM NEIKSLLLKG IWVVCDRYAY DATA SEQUENCE SGVAYSSGAL NLNKTWCMNP DQGLIKPDVV FYLNVPPNYA QNRSDYGEEI DATA SEQUENCE YEKVETQKKI YETYKHFAHE DYWINIDATR KIEDIHNDIV KEVTKIKVEP DATA SEQUENCE EEFNFLWS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.342 176.300 0.070 0.000 2.045 3 D CA 0.000 54.028 54.000 0.047 0.000 0.868 3 D CB 0.000 40.822 40.800 0.037 0.000 0.688 4 D N 1.934 122.390 120.400 0.094 0.000 2.650 4 D HA 0.143 4.783 4.640 0.001 0.000 0.265 4 D C -0.060 176.374 176.300 0.222 0.000 1.339 4 D CA -0.233 53.860 54.000 0.154 0.000 0.816 4 D CB 0.250 41.133 40.800 0.139 0.000 1.091 4 D HN 0.102 nan 8.370 nan 0.000 0.483 5 K N 1.053 121.522 120.400 0.116 0.000 2.249 5 K HA 0.165 4.485 4.320 0.001 0.000 0.280 5 K C 0.329 176.856 176.600 -0.121 0.000 1.033 5 K CA -0.581 55.708 56.287 0.004 0.000 0.946 5 K CB 1.918 34.396 32.500 -0.036 0.000 1.005 5 K HN -0.020 nan 8.250 nan 0.000 0.469 6 K N 3.089 123.145 120.400 -0.574 0.000 2.412 6 K HA -0.033 4.288 4.320 0.001 0.000 0.284 6 K C 0.075 176.427 176.600 -0.413 0.000 1.046 6 K CA 0.475 56.212 56.287 -0.918 0.000 0.999 6 K CB 0.447 32.036 32.500 -1.518 0.000 0.941 6 K HN 0.453 nan 8.250 nan 0.000 0.474 7 K N 2.352 122.605 120.400 -0.244 0.000 2.399 7 K HA 0.130 4.451 4.320 0.001 0.000 0.196 7 K C 0.803 177.327 176.600 -0.126 0.000 1.103 7 K CA -0.013 56.193 56.287 -0.136 0.000 0.986 7 K CB 0.997 33.473 32.500 -0.041 0.000 0.952 7 K HN 0.693 nan 8.250 nan 0.000 0.541 8 G N 0.999 109.703 108.800 -0.160 0.000 2.521 8 G HA2 0.319 4.280 3.960 0.001 0.000 0.323 8 G HA3 0.319 4.280 3.960 0.001 0.000 0.323 8 G C -0.698 173.864 174.900 -0.563 0.000 1.211 8 G CA -0.473 44.486 45.100 -0.236 0.000 0.979 8 G HN -0.171 nan 8.290 nan 0.000 0.490 9 K N -0.543 119.156 120.400 -1.168 0.000 2.118 9 K HA 0.469 4.789 4.320 0.001 0.000 0.254 9 K C -1.562 174.781 176.600 -0.428 0.000 0.961 9 K CA -0.763 54.941 56.287 -0.972 0.000 0.876 9 K CB 2.054 33.547 32.500 -1.679 0.000 1.077 9 K HN 0.273 nan 8.250 nan 0.000 0.440 10 F N 3.360 123.056 119.950 -0.422 0.000 2.434 10 F HA 0.465 4.993 4.527 0.001 0.000 0.355 10 F C -0.891 174.764 175.800 -0.243 0.000 1.115 10 F CA -1.691 56.156 58.000 -0.256 0.000 1.010 10 F CB 0.275 39.123 39.000 -0.254 0.000 1.234 10 F HN 0.319 nan 8.300 nan 0.000 0.439 11 I N 6.631 127.228 120.570 0.044 0.000 2.406 11 I HA 0.428 4.598 4.170 0.001 0.000 0.290 11 I C -0.818 175.192 176.117 -0.179 0.000 0.999 11 I CA -0.948 60.261 61.300 -0.151 0.000 1.124 11 I CB 1.913 39.963 38.000 0.083 0.000 1.289 11 I HN 0.198 nan 8.210 nan 0.000 0.441 12 V N 6.720 126.399 119.914 -0.393 0.000 2.581 12 V HA 0.439 4.559 4.120 0.001 0.000 0.303 12 V C -0.591 175.365 176.094 -0.230 0.000 1.041 12 V CA -0.551 61.617 62.300 -0.220 0.000 0.907 12 V CB 1.997 33.634 31.823 -0.309 0.000 0.994 12 V HN 0.358 nan 8.190 nan 0.000 0.442 13 F N 3.051 123.042 119.950 0.067 0.000 2.421 13 F HA 0.597 5.124 4.527 0.001 0.000 0.337 13 F C 0.592 176.452 175.800 0.099 0.000 1.105 13 F CA -0.242 57.800 58.000 0.071 0.000 1.049 13 F CB 1.423 40.478 39.000 0.092 0.000 1.139 13 F HN 0.381 nan 8.300 nan 0.000 0.479 14 E N 1.109 121.408 120.200 0.165 0.000 2.378 14 E HA 0.821 5.172 4.350 0.001 0.000 0.265 14 E C -0.267 176.365 176.600 0.052 0.000 0.932 14 E CA -0.869 55.666 56.400 0.225 0.000 0.795 14 E CB 2.281 32.126 29.700 0.241 0.000 1.296 14 E HN 0.785 nan 8.360 nan 0.000 0.438 15 G N -0.028 108.813 108.800 0.069 0.000 2.361 15 G HA2 0.129 4.090 3.960 0.001 0.000 0.305 15 G HA3 0.129 4.090 3.960 0.001 0.000 0.305 15 G C -1.088 174.003 174.900 0.319 0.000 1.367 15 G CA -0.978 44.034 45.100 -0.146 0.000 0.951 15 G HN 0.275 nan 8.290 nan 0.000 0.615 16 L N 0.327 121.726 121.223 0.294 0.000 2.475 16 L HA 0.270 4.610 4.340 0.001 0.000 0.250 16 L C 0.604 177.730 176.870 0.427 0.000 1.224 16 L CA -0.635 54.489 54.840 0.474 0.000 0.821 16 L CB 0.226 42.518 42.059 0.388 0.000 1.141 16 L HN 0.509 nan 8.230 nan 0.000 0.494 17 D N 1.625 122.315 120.400 0.484 0.000 2.458 17 D HA 0.001 4.641 4.640 0.001 0.000 0.243 17 D C 0.262 176.764 176.300 0.336 0.000 1.146 17 D CA 0.135 54.379 54.000 0.407 0.000 0.877 17 D CB 0.556 41.623 40.800 0.445 0.000 1.176 17 D HN 0.433 nan 8.370 nan 0.000 0.461 18 R N 0.762 121.415 120.500 0.255 0.000 3.878 18 R HA -0.170 4.170 4.340 0.001 0.000 0.330 18 R C 1.016 177.403 176.300 0.145 0.000 1.186 18 R CA 0.831 57.045 56.100 0.190 0.000 0.885 18 R CB -2.941 27.487 30.300 0.214 0.000 1.377 18 R HN 0.564 nan 8.270 nan 0.000 0.523 19 S N -1.091 114.691 115.700 0.137 0.000 2.603 19 S HA 0.288 4.759 4.470 0.001 0.000 0.220 19 S C 1.300 175.923 174.600 0.038 0.000 0.967 19 S CA 0.746 58.995 58.200 0.081 0.000 0.920 19 S CB 0.836 64.056 63.200 0.033 0.000 0.773 19 S HN 1.106 nan 8.310 nan 0.000 0.529 20 G N 1.265 110.087 108.800 0.037 0.000 2.135 20 G HA2 -0.197 3.764 3.960 0.001 0.000 0.183 20 G HA3 -0.197 3.764 3.960 0.001 0.000 0.183 20 G C 0.576 175.436 174.900 -0.067 0.000 1.004 20 G CA 0.137 45.232 45.100 -0.008 0.000 0.677 20 G HN 0.460 nan 8.290 nan 0.000 0.512 21 K N 0.350 120.727 120.400 -0.038 0.000 2.057 21 K HA 0.016 4.336 4.320 0.001 0.000 0.206 21 K C 2.600 179.076 176.600 -0.206 0.000 1.050 21 K CA 1.556 57.770 56.287 -0.122 0.000 0.935 21 K CB -0.181 32.351 32.500 0.054 0.000 0.715 21 K HN 0.297 nan 8.250 nan 0.000 0.439 22 S N 0.481 116.133 115.700 -0.080 0.000 2.368 22 S HA -0.109 4.361 4.470 0.001 0.000 0.224 22 S C 2.009 176.549 174.600 -0.100 0.000 1.029 22 S CA 1.611 59.780 58.200 -0.053 0.000 0.988 22 S CB -0.295 62.882 63.200 -0.038 0.000 0.838 22 S HN 0.342 nan 8.310 nan 0.000 0.462 23 T N 2.279 116.766 114.554 -0.112 0.000 2.652 23 T HA -0.110 4.240 4.350 0.001 0.000 0.267 23 T C 1.930 176.514 174.700 -0.194 0.000 1.039 23 T CA 1.130 63.158 62.100 -0.120 0.000 1.153 23 T CB -0.298 68.516 68.868 -0.088 0.000 0.863 23 T HN 0.270 nan 8.240 nan 0.000 0.428 24 Q N 0.946 120.573 119.800 -0.289 0.000 2.172 24 Q HA -0.006 4.334 4.340 0.001 0.000 0.200 24 Q C 2.808 178.477 176.000 -0.551 0.000 0.964 24 Q CA 1.468 57.059 55.803 -0.353 0.000 0.855 24 Q CB -0.600 27.938 28.738 -0.334 0.000 0.918 24 Q HN 0.707 nan 8.270 nan 0.000 0.444 25 S N 0.401 115.594 115.700 -0.845 0.000 2.387 25 S HA -0.071 4.399 4.470 0.001 0.000 0.226 25 S C 1.853 176.253 174.600 -0.335 0.000 1.026 25 S CA 0.760 58.528 58.200 -0.721 0.000 0.972 25 S CB -0.077 62.702 63.200 -0.703 0.000 0.814 25 S HN 0.211 nan 8.310 nan 0.000 0.477 26 K N 1.115 121.422 120.400 -0.155 0.000 2.026 26 K HA 0.079 4.399 4.320 0.001 0.000 0.208 26 K C 2.127 178.692 176.600 -0.058 0.000 1.048 26 K CA 1.553 57.832 56.287 -0.014 0.000 0.929 26 K CB -0.513 31.997 32.500 0.017 0.000 0.713 26 K HN 0.354 nan 8.250 nan 0.000 0.439 27 L N 0.603 121.746 121.223 -0.132 0.000 2.046 27 L HA -0.195 4.146 4.340 0.001 0.000 0.208 27 L C 2.389 179.266 176.870 0.012 0.000 1.077 27 L CA 0.519 55.239 54.840 -0.199 0.000 0.747 27 L CB -0.413 41.326 42.059 -0.533 0.000 0.896 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 L N -0.606 120.681 121.223 0.107 0.000 2.083 28 L HA -0.135 4.205 4.340 0.001 0.000 0.209 28 L C 2.339 179.332 176.870 0.205 0.000 1.083 28 L CA 1.603 56.591 54.840 0.246 0.000 0.752 28 L CB -0.399 41.816 42.059 0.260 0.000 0.899 28 L HN -0.079 nan 8.230 nan 0.000 0.433 29 V N -0.042 119.925 119.914 0.089 0.000 2.295 29 V HA -0.280 3.840 4.120 0.001 0.000 0.246 29 V C 2.512 178.644 176.094 0.063 0.000 1.049 29 V CA 2.037 64.379 62.300 0.070 0.000 1.024 29 V CB -0.627 31.224 31.823 0.046 0.000 0.648 29 V HN 0.512 nan 8.190 nan 0.000 0.447 30 E N -0.851 119.385 120.200 0.060 0.000 2.085 30 E HA -0.286 4.064 4.350 0.001 0.000 0.194 30 E C 2.107 178.741 176.600 0.056 0.000 0.994 30 E CA 1.876 58.298 56.400 0.037 0.000 0.801 30 E CB -0.334 29.375 29.700 0.016 0.000 0.743 30 E HN 0.758 nan 8.360 nan 0.000 0.453 31 Y N 1.705 122.016 120.300 0.018 0.000 2.097 31 Y HA -0.250 4.301 4.550 0.001 0.000 0.282 31 Y C 2.012 177.889 175.900 -0.038 0.000 1.152 31 Y CA 1.546 59.666 58.100 0.033 0.000 1.136 31 Y CB -0.290 38.250 38.460 0.133 0.000 0.975 31 Y HN -0.068 nan 8.280 nan 0.000 0.498 32 L N 0.270 121.451 121.223 -0.070 0.000 2.012 32 L HA -0.297 4.044 4.340 0.001 0.000 0.210 32 L C 2.499 179.186 176.870 -0.305 0.000 1.073 32 L CA 2.033 56.709 54.840 -0.272 0.000 0.748 32 L CB -0.656 41.278 42.059 -0.208 0.000 0.891 32 L HN 0.178 nan 8.230 nan 0.000 0.431 33 K N 0.163 120.456 120.400 -0.178 0.000 2.103 33 K HA -0.188 4.132 4.320 0.001 0.000 0.207 33 K C 1.676 178.173 176.600 -0.171 0.000 1.048 33 K CA 1.860 58.060 56.287 -0.145 0.000 0.930 33 K CB -0.335 32.120 32.500 -0.074 0.000 0.716 33 K HN 0.448 nan 8.250 nan 0.000 0.444 34 N N 0.356 118.931 118.700 -0.207 0.000 2.494 34 N HA -0.059 4.681 4.740 0.001 0.000 0.182 34 N C 0.214 175.567 175.510 -0.262 0.000 1.076 34 N CA 0.411 53.341 53.050 -0.201 0.000 0.908 34 N CB 0.134 38.519 38.487 -0.170 0.000 0.967 34 N HN 0.167 nan 8.380 nan 0.000 0.449 35 N N 0.477 118.955 118.700 -0.369 0.000 2.328 35 N HA 0.107 4.847 4.740 0.001 0.000 0.247 35 N C -0.760 174.592 175.510 -0.263 0.000 1.165 35 N CA -0.152 52.688 53.050 -0.350 0.000 0.873 35 N CB 0.499 38.669 38.487 -0.528 0.000 1.125 35 N HN 0.010 nan 8.380 nan 0.000 0.513 36 N N -0.251 118.321 118.700 -0.214 0.000 2.754 36 N HA -0.171 4.569 4.740 0.001 0.000 0.248 36 N C -1.645 173.748 175.510 -0.196 0.000 1.093 36 N CA 0.385 53.337 53.050 -0.164 0.000 0.699 36 N CB -1.030 37.385 38.487 -0.119 0.000 1.016 36 N HN -0.019 nan 8.380 nan 0.000 0.552 37 V N 0.763 120.510 119.914 -0.279 0.000 2.448 37 V HA 0.294 4.414 4.120 0.001 0.000 0.295 37 V C 0.441 176.363 176.094 -0.287 0.000 1.025 37 V CA -0.791 61.274 62.300 -0.392 0.000 0.859 37 V CB 1.672 33.038 31.823 -0.761 0.000 0.988 37 V HN 0.256 nan 8.190 nan 0.000 0.431 38 E N 3.370 123.465 120.200 -0.174 0.000 2.289 38 E HA 0.529 4.880 4.350 0.001 0.000 0.278 38 E C -1.244 175.346 176.600 -0.017 0.000 1.032 38 E CA -0.075 56.287 56.400 -0.064 0.000 0.854 38 E CB 1.676 31.375 29.700 -0.003 0.000 1.046 38 E HN 0.497 nan 8.360 nan 0.000 0.409 39 V N 4.188 124.115 119.914 0.022 0.000 2.932 39 V HA 0.440 4.560 4.120 0.001 0.000 0.307 39 V C -1.658 174.505 176.094 0.114 0.000 1.147 39 V CA -0.784 61.578 62.300 0.104 0.000 0.951 39 V CB 2.159 34.030 31.823 0.080 0.000 1.031 39 V HN 0.687 nan 8.190 nan 0.000 0.426 40 K N 3.845 124.333 120.400 0.147 0.000 2.244 40 K HA 0.507 4.827 4.320 0.001 0.000 0.260 40 K C -0.824 175.898 176.600 0.204 0.000 0.951 40 K CA -0.423 55.952 56.287 0.146 0.000 0.826 40 K CB 1.122 33.687 32.500 0.109 0.000 1.108 40 K HN 0.930 nan 8.250 nan 0.000 0.433 41 H N 4.970 124.103 119.070 0.106 0.000 2.652 41 H HA 0.357 4.913 4.556 0.001 0.000 0.298 41 H C -0.763 174.640 175.328 0.125 0.000 1.076 41 H CA -0.594 55.532 56.048 0.129 0.000 1.360 41 H CB 0.486 30.315 29.762 0.111 0.000 1.421 41 H HN 0.389 nan 8.280 nan 0.000 0.464 42 L N 5.123 126.585 121.223 0.398 0.000 2.256 42 L HA 0.491 4.831 4.340 0.001 0.000 0.261 42 L C -1.284 175.666 176.870 0.134 0.000 1.022 42 L CA -1.267 53.624 54.840 0.086 0.000 0.828 42 L CB 1.836 43.827 42.059 -0.114 0.000 1.374 42 L HN 0.700 nan 8.230 nan 0.000 0.436 43 Y N -1.478 118.622 120.300 -0.333 0.000 2.604 43 Y HA 0.688 5.238 4.550 0.000 0.000 0.331 43 Y C -1.830 173.688 175.900 -0.637 0.000 1.158 43 Y CA -1.523 56.423 58.100 -0.257 0.000 1.056 43 Y CB 1.017 39.444 38.460 -0.055 0.000 1.330 43 Y HN 0.175 nan 8.280 nan 0.000 0.457 44 F N 2.615 122.691 119.950 0.210 0.000 2.551 44 F HA 0.711 5.238 4.527 0.000 0.000 0.316 44 F C -2.466 173.498 175.800 0.273 0.000 1.089 44 F CA -2.547 55.540 58.000 0.145 0.000 0.915 44 F CB 2.281 41.355 39.000 0.124 0.000 1.186 44 F HN 0.309 nan 8.300 nan 0.000 0.456 45 P HA 0.057 nan 4.420 nan 0.000 0.275 45 P C -0.798 176.661 177.300 0.264 0.000 1.228 45 P CA -0.296 63.085 63.100 0.469 0.000 0.786 45 P CB 0.868 32.824 31.700 0.427 0.000 0.927 46 N N 2.495 121.246 118.700 0.085 0.000 2.415 46 N HA 0.066 4.806 4.740 0.001 0.000 0.246 46 N C 0.680 176.270 175.510 0.133 0.000 1.078 46 N CA -0.141 52.868 53.050 -0.068 0.000 0.942 46 N CB 0.037 38.367 38.487 -0.262 0.000 1.140 46 N HN 0.207 nan 8.380 nan 0.000 0.501 47 R N 1.678 122.294 120.500 0.193 0.000 2.313 47 R HA 0.083 4.423 4.340 0.001 0.000 0.199 47 R C 0.453 176.821 176.300 0.113 0.000 0.958 47 R CA 0.369 56.556 56.100 0.146 0.000 1.047 47 R CB 0.437 30.828 30.300 0.151 0.000 0.955 47 R HN 0.527 nan 8.270 nan 0.000 0.481 48 E N 0.363 120.634 120.200 0.119 0.000 2.318 48 E HA -0.041 4.310 4.350 0.001 0.000 0.193 48 E C 1.091 177.735 176.600 0.072 0.000 0.998 48 E CA 0.713 57.167 56.400 0.091 0.000 0.859 48 E CB -0.025 29.730 29.700 0.092 0.000 0.812 48 E HN 0.299 nan 8.360 nan 0.000 0.492 49 T N -2.294 112.311 114.554 0.085 0.000 2.754 49 T HA 0.331 4.681 4.350 0.001 0.000 0.286 49 T C 1.561 176.291 174.700 0.049 0.000 0.997 49 T CA -0.096 62.043 62.100 0.065 0.000 0.982 49 T CB 1.319 70.238 68.868 0.085 0.000 1.027 49 T HN 0.000 nan 8.240 nan 0.000 0.529 50 G N -0.045 108.776 108.800 0.034 0.000 2.421 50 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 50 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 50 G C 1.467 176.380 174.900 0.021 0.000 1.171 50 G CA 0.796 45.911 45.100 0.024 0.000 0.775 50 G HN 0.767 nan 8.290 nan 0.000 0.543 51 I N 1.235 121.820 120.570 0.025 0.000 2.226 51 I HA -0.084 4.086 4.170 0.001 0.000 0.245 51 I C 3.038 179.153 176.117 -0.003 0.000 1.100 51 I CA 1.094 62.400 61.300 0.009 0.000 1.374 51 I CB -0.388 37.627 38.000 0.026 0.000 1.057 51 I HN 0.249 nan 8.210 nan 0.000 0.413 52 G N -0.289 108.534 108.800 0.038 0.000 2.443 52 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 52 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 52 G C 1.555 176.472 174.900 0.029 0.000 1.131 52 G CA 0.247 45.371 45.100 0.040 0.000 0.775 52 G HN 0.408 nan 8.290 nan 0.000 0.547 53 Q N -0.369 119.450 119.800 0.031 0.000 2.172 53 Q HA 0.082 4.423 4.340 0.001 0.000 0.200 53 Q C 2.454 178.466 176.000 0.021 0.000 0.964 53 Q CA 0.644 56.465 55.803 0.031 0.000 0.855 53 Q CB -0.106 28.650 28.738 0.030 0.000 0.918 53 Q HN 0.532 nan 8.270 nan 0.000 0.444 54 I N 0.314 120.886 120.570 0.003 0.000 2.202 54 I HA -0.272 3.899 4.170 0.001 0.000 0.242 54 I C 2.081 178.189 176.117 -0.014 0.000 1.091 54 I CA 1.093 62.391 61.300 -0.003 0.000 1.368 54 I CB -0.209 37.779 38.000 -0.019 0.000 1.058 54 I HN 0.193 nan 8.210 nan 0.000 0.410 55 I N -0.124 120.391 120.570 -0.091 0.000 2.208 55 I HA -0.325 3.846 4.170 0.001 0.000 0.245 55 I C 2.776 178.902 176.117 0.014 0.000 1.097 55 I CA 1.332 62.526 61.300 -0.178 0.000 1.363 55 I CB -0.384 37.373 38.000 -0.405 0.000 1.051 55 I HN 0.196 nan 8.210 nan 0.000 0.413 56 S N 0.659 116.381 115.700 0.037 0.000 2.359 56 S HA -0.216 4.254 4.470 0.001 0.000 0.224 56 S C 2.022 176.666 174.600 0.073 0.000 1.035 56 S CA 1.565 59.810 58.200 0.075 0.000 1.018 56 S CB -0.098 63.142 63.200 0.067 0.000 0.876 56 S HN 0.329 nan 8.310 nan 0.000 0.448 57 K N -0.662 119.777 120.400 0.064 0.000 2.097 57 K HA -0.135 4.186 4.320 0.001 0.000 0.206 57 K C 1.989 178.631 176.600 0.070 0.000 1.049 57 K CA 1.596 57.915 56.287 0.054 0.000 0.933 57 K CB -0.372 32.157 32.500 0.048 0.000 0.717 57 K HN 0.578 nan 8.250 nan 0.000 0.442 58 Y N 1.576 121.863 120.300 -0.022 0.000 2.145 58 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 58 Y C 1.747 177.629 175.900 -0.030 0.000 1.145 58 Y CA 1.415 59.503 58.100 -0.020 0.000 1.148 58 Y CB -0.164 38.285 38.460 -0.019 0.000 0.981 58 Y HN -0.081 nan 8.280 nan 0.000 0.507 59 L N 0.080 121.343 121.223 0.066 0.000 2.217 59 L HA -0.148 4.193 4.340 0.001 0.000 0.211 59 L C 1.910 178.713 176.870 -0.112 0.000 1.107 59 L CA 1.350 56.168 54.840 -0.036 0.000 0.783 59 L CB -0.346 41.807 42.059 0.157 0.000 0.919 59 L HN 0.120 nan 8.230 nan 0.000 0.442 60 K N -0.137 120.226 120.400 -0.061 0.000 2.444 60 K HA 0.131 4.451 4.320 0.001 0.000 0.193 60 K C 0.521 177.067 176.600 -0.090 0.000 1.024 60 K CA -0.056 56.196 56.287 -0.058 0.000 1.077 60 K CB 0.197 32.687 32.500 -0.017 0.000 0.833 60 K HN 0.115 nan 8.250 nan 0.000 0.517 61 M N 0.001 119.509 119.600 -0.153 0.000 2.503 61 M HA -0.313 4.167 4.480 0.001 0.000 0.199 61 M C 0.180 176.435 176.300 -0.075 0.000 0.466 61 M CA 0.957 56.167 55.300 -0.151 0.000 0.510 61 M CB -1.509 31.002 32.600 -0.147 0.000 1.858 61 M HN 0.201 nan 8.290 nan 0.000 0.799 62 E N 0.332 120.505 120.200 -0.045 0.000 2.371 62 E HA -0.031 4.319 4.350 0.001 0.000 0.194 62 E C 0.710 177.310 176.600 -0.000 0.000 1.012 62 E CA 0.923 57.313 56.400 -0.016 0.000 0.860 62 E CB 0.192 29.890 29.700 -0.003 0.000 0.811 62 E HN 0.821 nan 8.360 nan 0.000 0.502 63 N N -0.973 117.732 118.700 0.009 0.000 2.701 63 N HA 0.274 5.014 4.740 0.001 0.000 0.290 63 N C -1.054 174.478 175.510 0.036 0.000 1.338 63 N CA -0.784 52.287 53.050 0.035 0.000 0.799 63 N CB 1.676 40.201 38.487 0.063 0.000 1.491 63 N HN -0.306 nan 8.380 nan 0.000 0.540 64 S N -0.698 115.041 115.700 0.067 0.000 2.568 64 S HA 0.737 5.207 4.470 0.001 0.000 0.293 64 S C -0.798 173.901 174.600 0.165 0.000 1.089 64 S CA -0.714 57.548 58.200 0.102 0.000 0.945 64 S CB 0.837 64.073 63.200 0.061 0.000 1.077 64 S HN 0.599 nan 8.310 nan 0.000 0.485 65 M N 1.612 121.365 119.600 0.255 0.000 2.575 65 M HA 0.399 4.879 4.480 0.001 0.000 0.284 65 M C -0.206 176.207 176.300 0.187 0.000 1.253 65 M CA -0.747 54.671 55.300 0.196 0.000 0.861 65 M CB 2.327 35.028 32.600 0.169 0.000 1.733 65 M HN 0.718 nan 8.290 nan 0.000 0.462 66 S N 0.147 115.918 115.700 0.118 0.000 2.584 66 S HA 0.208 4.679 4.470 0.001 0.000 0.270 66 S C 0.319 174.991 174.600 0.119 0.000 1.346 66 S CA -0.153 58.109 58.200 0.104 0.000 1.018 66 S CB 0.458 63.696 63.200 0.064 0.000 0.899 66 S HN 0.843 nan 8.310 nan 0.000 0.542 67 N N 1.368 120.137 118.700 0.115 0.000 2.043 67 N HA -0.160 4.580 4.740 0.001 0.000 0.193 67 N C 1.545 177.146 175.510 0.151 0.000 1.037 67 N CA 1.748 54.881 53.050 0.138 0.000 0.851 67 N CB -0.260 38.271 38.487 0.073 0.000 1.027 67 N HN 0.715 nan 8.380 nan 0.000 0.422 68 E N 0.111 120.360 120.200 0.081 0.000 2.077 68 E HA -0.099 4.251 4.350 0.001 0.000 0.193 68 E C 2.046 178.834 176.600 0.313 0.000 0.989 68 E CA 1.213 57.730 56.400 0.195 0.000 0.800 68 E CB -0.328 29.388 29.700 0.026 0.000 0.746 68 E HN 0.293 nan 8.360 nan 0.000 0.452 69 T N 0.981 115.639 114.554 0.173 0.000 2.652 69 T HA -0.171 4.179 4.350 0.001 0.000 0.267 69 T C 1.878 176.630 174.700 0.086 0.000 1.039 69 T CA 1.249 63.425 62.100 0.126 0.000 1.153 69 T CB -0.331 68.579 68.868 0.069 0.000 0.863 69 T HN 0.082 nan 8.240 nan 0.000 0.428 70 I N 0.750 121.333 120.570 0.021 0.000 2.315 70 I HA -0.120 4.050 4.170 0.001 0.000 0.248 70 I C 2.179 178.369 176.117 0.122 0.000 1.117 70 I CA 1.420 62.640 61.300 -0.134 0.000 1.404 70 I CB -0.520 37.139 38.000 -0.570 0.000 1.071 70 I HN 0.304 nan 8.210 nan 0.000 0.419 71 H N 0.267 119.466 119.070 0.215 0.000 2.321 71 H HA -0.122 4.434 4.556 0.000 0.000 0.300 71 H C 2.064 177.544 175.328 0.254 0.000 1.087 71 H CA 2.281 58.524 56.048 0.325 0.000 1.319 71 H CB -0.255 29.742 29.762 0.391 0.000 1.379 71 H HN 0.372 nan 8.280 nan 0.000 0.501 72 L N -0.207 121.146 121.223 0.217 0.000 2.093 72 L HA -0.152 4.189 4.340 0.001 0.000 0.208 72 L C 2.447 179.333 176.870 0.026 0.000 1.085 72 L CA 0.732 55.627 54.840 0.093 0.000 0.755 72 L CB -0.337 41.808 42.059 0.143 0.000 0.904 72 L HN 0.353 nan 8.230 nan 0.000 0.435 73 L N -1.452 119.773 121.223 0.004 0.000 2.017 73 L HA -0.220 4.120 4.340 0.001 0.000 0.208 73 L C 2.633 179.464 176.870 -0.064 0.000 1.073 73 L CA 1.391 56.194 54.840 -0.061 0.000 0.745 73 L CB -0.634 41.332 42.059 -0.155 0.000 0.894 73 L HN 0.143 nan 8.230 nan 0.000 0.432 74 F N 0.194 120.092 119.950 -0.087 0.000 2.120 74 F HA -0.293 4.234 4.527 0.001 0.000 0.300 74 F C 3.063 178.760 175.800 -0.171 0.000 1.095 74 F CA 1.943 59.877 58.000 -0.109 0.000 1.249 74 F CB -0.769 38.150 39.000 -0.136 0.000 0.995 74 F HN 0.026 nan 8.300 nan 0.000 0.480 75 S N -0.455 115.237 115.700 -0.012 0.000 2.355 75 S HA -0.146 4.325 4.470 0.001 0.000 0.222 75 S C 2.331 176.987 174.600 0.094 0.000 1.031 75 S CA 1.059 59.227 58.200 -0.053 0.000 0.993 75 S CB -0.629 62.562 63.200 -0.015 0.000 0.859 75 S HN 0.307 nan 8.310 nan 0.000 0.453 76 A N 1.984 124.884 122.820 0.134 0.000 1.940 76 A HA -0.185 4.136 4.320 0.001 0.000 0.219 76 A C 2.059 179.741 177.584 0.163 0.000 1.176 76 A CA 1.870 54.014 52.037 0.178 0.000 0.631 76 A CB -1.151 17.898 19.000 0.080 0.000 0.814 76 A HN 0.787 nan 8.150 nan 0.000 0.446 77 N N -0.650 118.112 118.700 0.103 0.000 2.166 77 N HA -0.171 4.570 4.740 0.001 0.000 0.186 77 N C 1.991 177.615 175.510 0.190 0.000 1.019 77 N CA 1.165 54.318 53.050 0.173 0.000 0.856 77 N CB -0.096 38.478 38.487 0.147 0.000 0.993 77 N HN 0.543 nan 8.380 nan 0.000 0.426 78 R N -0.425 119.952 120.500 -0.206 0.000 2.066 78 R HA -0.100 4.240 4.340 0.001 0.000 0.232 78 R C 2.068 178.252 176.300 -0.193 0.000 1.131 78 R CA 1.571 57.319 56.100 -0.587 0.000 0.955 78 R CB -0.411 29.266 30.300 -1.038 0.000 0.851 78 R HN 0.339 nan 8.270 nan 0.000 0.432 79 W N 2.080 123.328 121.300 -0.086 0.000 2.325 79 W HA -0.216 4.444 4.660 0.001 0.000 0.299 79 W C 2.096 178.635 176.519 0.033 0.000 1.215 79 W CA 1.531 58.858 57.345 -0.031 0.000 1.244 79 W CB -0.126 29.299 29.460 -0.058 0.000 1.140 79 W HN 0.314 nan 8.180 nan 0.000 0.523 80 E N -0.853 119.516 120.200 0.282 0.000 2.478 80 E HA -0.173 4.177 4.350 0.001 0.000 0.198 80 E C 0.785 177.387 176.600 0.004 0.000 1.046 80 E CA 1.225 57.706 56.400 0.135 0.000 0.870 80 E CB -0.497 29.248 29.700 0.075 0.000 0.818 80 E HN 0.424 nan 8.360 nan 0.000 0.527 81 H N -0.662 118.500 119.070 0.152 0.000 2.586 81 H HA 0.237 4.793 4.556 0.001 0.000 0.273 81 H C 1.411 176.795 175.328 0.094 0.000 0.997 81 H CA 0.124 56.268 56.048 0.159 0.000 1.177 81 H CB 0.433 30.406 29.762 0.351 0.000 1.471 81 H HN 0.104 nan 8.280 nan 0.000 0.538 82 M N 0.260 119.947 119.600 0.146 0.000 2.175 82 M HA -0.108 4.373 4.480 0.001 0.000 0.264 82 M C 1.343 177.661 176.300 0.029 0.000 1.063 82 M CA 0.872 56.209 55.300 0.062 0.000 1.119 82 M CB -0.398 32.238 32.600 0.060 0.000 1.377 82 M HN 0.304 nan 8.290 nan 0.000 0.415 83 N N 0.638 119.361 118.700 0.039 0.000 2.069 83 N HA -0.202 4.539 4.740 0.001 0.000 0.191 83 N C 1.659 177.163 175.510 -0.010 0.000 1.031 83 N CA 1.468 54.519 53.050 0.002 0.000 0.852 83 N CB -0.411 38.077 38.487 0.000 0.000 1.018 83 N HN 0.526 nan 8.380 nan 0.000 0.423 84 E N 0.654 120.855 120.200 0.001 0.000 2.051 84 E HA -0.103 4.247 4.350 0.001 0.000 0.192 84 E C 2.057 178.654 176.600 -0.005 0.000 0.991 84 E CA 0.838 57.241 56.400 0.004 0.000 0.799 84 E CB -0.121 29.588 29.700 0.015 0.000 0.748 84 E HN 0.276 nan 8.360 nan 0.000 0.449 85 I N 0.935 121.497 120.570 -0.014 0.000 2.179 85 I HA -0.273 3.897 4.170 0.001 0.000 0.242 85 I C 2.771 178.829 176.117 -0.098 0.000 1.088 85 I CA 1.277 62.515 61.300 -0.104 0.000 1.357 85 I CB -0.288 37.597 38.000 -0.191 0.000 1.051 85 I HN 0.150 nan 8.210 nan 0.000 0.409 86 K N 0.824 121.166 120.400 -0.096 0.000 2.032 86 K HA -0.197 4.124 4.320 0.001 0.000 0.209 86 K C 2.263 178.863 176.600 -0.001 0.000 1.048 86 K CA 2.055 58.259 56.287 -0.138 0.000 0.927 86 K CB -0.017 32.314 32.500 -0.282 0.000 0.712 86 K HN 0.177 nan 8.250 nan 0.000 0.441 87 S N 1.334 117.029 115.700 -0.009 0.000 2.359 87 S HA -0.150 4.320 4.470 0.001 0.000 0.224 87 S C 1.921 176.551 174.600 0.051 0.000 1.035 87 S CA 1.433 59.649 58.200 0.027 0.000 1.018 87 S CB -0.328 62.880 63.200 0.013 0.000 0.876 87 S HN 0.247 nan 8.310 nan 0.000 0.448 88 L N 0.940 122.184 121.223 0.035 0.000 2.012 88 L HA -0.133 4.208 4.340 0.001 0.000 0.210 88 L C 2.330 179.239 176.870 0.064 0.000 1.073 88 L CA 1.197 56.063 54.840 0.043 0.000 0.748 88 L CB -0.656 41.417 42.059 0.023 0.000 0.891 88 L HN 0.275 nan 8.230 nan 0.000 0.431 89 L N -0.793 120.474 121.223 0.073 0.000 2.056 89 L HA -0.224 4.116 4.340 0.001 0.000 0.207 89 L C 2.545 179.479 176.870 0.107 0.000 1.078 89 L CA 1.012 55.896 54.840 0.072 0.000 0.749 89 L CB -0.478 41.638 42.059 0.096 0.000 0.901 89 L HN 0.238 nan 8.230 nan 0.000 0.433 90 L N -0.085 121.289 121.223 0.251 0.000 2.043 90 L HA -0.284 4.056 4.340 0.001 0.000 0.212 90 L C 2.511 179.438 176.870 0.094 0.000 1.075 90 L CA 1.607 56.568 54.840 0.201 0.000 0.752 90 L CB -0.379 41.798 42.059 0.198 0.000 0.891 90 L HN 0.244 nan 8.230 nan 0.000 0.432 91 K N -0.803 119.646 120.400 0.081 0.000 2.365 91 K HA 0.019 4.339 4.320 0.001 0.000 0.199 91 K C 1.244 177.882 176.600 0.064 0.000 1.045 91 K CA 0.679 57.004 56.287 0.063 0.000 0.962 91 K CB 0.112 32.646 32.500 0.057 0.000 0.759 91 K HN 0.488 nan 8.250 nan 0.000 0.469 92 G N 1.180 110.022 108.800 0.070 0.000 2.179 92 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 92 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 92 G C 0.083 175.098 174.900 0.192 0.000 0.990 92 G CA -0.441 44.719 45.100 0.101 0.000 0.646 92 G HN 0.168 nan 8.290 nan 0.000 0.517 93 I N 1.120 121.786 120.570 0.160 0.000 2.416 93 I HA 0.318 4.489 4.170 0.001 0.000 0.288 93 I C 0.809 177.102 176.117 0.294 0.000 1.051 93 I CA -0.812 60.613 61.300 0.208 0.000 1.375 93 I CB 0.334 38.407 38.000 0.122 0.000 1.407 93 I HN 0.052 nan 8.210 nan 0.000 0.516 94 W N 5.809 127.120 121.300 0.019 0.000 2.126 94 W HA 0.338 4.998 4.660 0.000 0.000 0.346 94 W C -0.156 176.388 176.519 0.042 0.000 1.279 94 W CA -0.398 56.969 57.345 0.035 0.000 1.259 94 W CB 0.092 29.586 29.460 0.056 0.000 1.133 94 W HN 0.035 nan 8.180 nan 0.000 0.592 95 V N 3.020 123.083 119.914 0.249 0.000 2.444 95 V HA 0.380 4.500 4.120 0.001 0.000 0.294 95 V C -0.527 175.760 176.094 0.322 0.000 1.022 95 V CA -1.133 61.282 62.300 0.192 0.000 0.850 95 V CB 1.455 33.246 31.823 -0.054 0.000 0.992 95 V HN 0.233 nan 8.190 nan 0.000 0.426 96 V N 4.215 124.298 119.914 0.281 0.000 2.398 96 V HA 0.458 4.579 4.120 0.001 0.000 0.286 96 V C -0.248 176.005 176.094 0.266 0.000 1.026 96 V CA -0.380 62.089 62.300 0.282 0.000 0.868 96 V CB 1.604 33.547 31.823 0.200 0.000 0.982 96 V HN 0.995 nan 8.190 nan 0.000 0.443 97 C N 4.662 124.167 119.300 0.340 0.000 2.397 97 C HA 0.503 4.963 4.460 0.001 0.000 0.325 97 C C -0.504 174.725 174.990 0.398 0.000 1.201 97 C CA -0.760 58.469 59.018 0.352 0.000 1.377 97 C CB 0.901 28.896 27.740 0.424 0.000 2.038 97 C HN 0.934 nan 8.230 nan 0.000 0.457 98 D N 5.446 126.085 120.400 0.399 0.000 2.393 98 D HA 0.408 5.048 4.640 0.001 0.000 0.232 98 D C 0.103 176.657 176.300 0.422 0.000 1.192 98 D CA 0.617 54.855 54.000 0.395 0.000 0.882 98 D CB 0.124 41.138 40.800 0.357 0.000 1.038 98 D HN 0.789 nan 8.370 nan 0.000 0.499 99 R N 1.073 121.844 120.500 0.451 0.000 1.375 99 R HA -0.231 4.109 4.340 0.001 0.000 0.445 99 R C -1.331 175.358 176.300 0.649 0.000 1.333 99 R CA 0.163 56.560 56.100 0.495 0.000 1.298 99 R CB -0.934 29.615 30.300 0.415 0.000 3.461 99 R HN 0.582 nan 8.270 nan 0.000 0.516 100 Y N -0.750 119.752 120.300 0.337 0.000 3.050 100 Y HA 0.504 5.054 4.550 0.000 0.000 0.281 100 Y C 0.608 176.467 175.900 -0.069 0.000 1.866 100 Y CA 0.339 58.523 58.100 0.139 0.000 1.068 100 Y CB 0.002 38.554 38.460 0.154 0.000 2.212 100 Y HN 0.591 nan 8.280 nan 0.000 0.410 101 A N 0.089 122.494 122.820 -0.690 0.000 2.024 101 A HA -0.163 4.157 4.320 0.001 0.000 0.220 101 A C 1.568 178.998 177.584 -0.257 0.000 1.164 101 A CA 2.177 53.837 52.037 -0.628 0.000 0.643 101 A CB -1.267 17.148 19.000 -0.975 0.000 0.806 101 A HN 0.691 nan 8.150 nan 0.000 0.451 102 Y N 0.269 120.650 120.300 0.135 0.000 2.181 102 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 102 Y C 2.953 179.042 175.900 0.316 0.000 1.146 102 Y CA 1.180 59.341 58.100 0.102 0.000 1.164 102 Y CB -0.893 37.674 38.460 0.178 0.000 0.982 102 Y HN 0.221 nan 8.280 nan 0.000 0.515 103 S N 0.129 116.107 115.700 0.464 0.000 2.359 103 S HA -0.189 4.281 4.470 0.001 0.000 0.224 103 S C 2.498 177.183 174.600 0.142 0.000 1.035 103 S CA 1.253 59.665 58.200 0.353 0.000 1.018 103 S CB -1.134 62.190 63.200 0.208 0.000 0.876 103 S HN 0.681 nan 8.310 nan 0.000 0.448 104 G N 1.289 110.098 108.800 0.015 0.000 2.513 104 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 104 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 104 G C 1.442 176.463 174.900 0.202 0.000 1.160 104 G CA 1.419 46.499 45.100 -0.033 0.000 0.767 104 G HN 0.448 nan 8.290 nan 0.000 0.571 105 V N 1.104 121.174 119.914 0.260 0.000 2.346 105 V HA 0.040 4.160 4.120 0.001 0.000 0.244 105 V C 3.258 179.411 176.094 0.097 0.000 1.037 105 V CA 1.858 64.312 62.300 0.256 0.000 1.029 105 V CB -0.664 31.389 31.823 0.384 0.000 0.663 105 V HN 0.484 nan 8.190 nan 0.000 0.454 106 A N -1.220 121.636 122.820 0.060 0.000 1.930 106 A HA -0.179 4.141 4.320 0.001 0.000 0.217 106 A C 2.071 179.495 177.584 -0.267 0.000 1.175 106 A CA 1.569 53.461 52.037 -0.241 0.000 0.627 106 A CB -0.674 17.825 19.000 -0.835 0.000 0.815 106 A HN 0.568 nan 8.150 nan 0.000 0.443 107 Y N 0.269 120.423 120.300 -0.243 0.000 2.163 107 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 107 Y C 3.060 178.821 175.900 -0.232 0.000 1.136 107 Y CA 1.764 59.685 58.100 -0.299 0.000 1.147 107 Y CB -0.128 38.111 38.460 -0.369 0.000 0.987 107 Y HN 0.280 nan 8.280 nan 0.000 0.509 108 S N -0.657 115.083 115.700 0.067 0.000 2.387 108 S HA -0.171 4.299 4.470 0.001 0.000 0.226 108 S C 2.206 176.802 174.600 -0.007 0.000 1.026 108 S CA 1.264 59.525 58.200 0.101 0.000 0.972 108 S CB -0.509 62.842 63.200 0.251 0.000 0.814 108 S HN 0.591 nan 8.310 nan 0.000 0.477 109 S N 1.447 117.112 115.700 -0.058 0.000 2.406 109 S HA 0.039 4.510 4.470 0.001 0.000 0.228 109 S C 1.991 176.521 174.600 -0.116 0.000 1.020 109 S CA 1.027 59.161 58.200 -0.110 0.000 0.965 109 S CB -0.790 62.306 63.200 -0.174 0.000 0.798 109 S HN 0.472 nan 8.310 nan 0.000 0.488 110 G N 1.169 109.882 108.800 -0.145 0.000 2.404 110 G HA2 0.293 4.253 3.960 0.001 0.000 0.213 110 G HA3 0.293 4.253 3.960 0.001 0.000 0.213 110 G C 1.644 176.486 174.900 -0.096 0.000 1.189 110 G CA 0.530 45.547 45.100 -0.140 0.000 0.796 110 G HN 0.739 nan 8.290 nan 0.000 0.532 111 A N -0.080 122.666 122.820 -0.124 0.000 1.975 111 A HA 0.379 4.699 4.320 0.001 0.000 0.215 111 A C 2.118 179.743 177.584 0.068 0.000 1.170 111 A CA 0.698 52.715 52.037 -0.033 0.000 0.656 111 A CB -0.126 18.786 19.000 -0.146 0.000 0.821 111 A HN 0.310 nan 8.150 nan 0.000 0.449 112 L N -1.662 119.595 121.223 0.057 0.000 2.693 112 L HA 0.196 4.536 4.340 0.001 0.000 0.235 112 L C 0.676 177.559 176.870 0.022 0.000 1.127 112 L CA 0.155 55.054 54.840 0.098 0.000 0.914 112 L CB -0.040 42.115 42.059 0.161 0.000 1.193 112 L HN 0.418 nan 8.230 nan 0.000 0.502 113 N N 1.109 119.800 118.700 -0.015 0.000 2.725 113 N HA -0.198 4.542 4.740 0.001 0.000 0.249 113 N C -0.352 175.111 175.510 -0.079 0.000 1.103 113 N CA 0.573 53.595 53.050 -0.047 0.000 0.707 113 N CB -1.249 37.217 38.487 -0.036 0.000 1.043 113 N HN 0.274 nan 8.380 nan 0.000 0.553 114 L N 0.333 121.504 121.223 -0.087 0.000 2.395 114 L HA 0.216 4.556 4.340 0.001 0.000 0.269 114 L C 1.342 178.147 176.870 -0.109 0.000 1.133 114 L CA -0.581 54.179 54.840 -0.134 0.000 0.812 114 L CB 0.592 42.570 42.059 -0.136 0.000 1.125 114 L HN 0.281 nan 8.230 nan 0.000 0.452 115 N N 2.040 120.678 118.700 -0.102 0.000 2.412 115 N HA -0.077 4.663 4.740 0.001 0.000 0.258 115 N C 0.637 176.124 175.510 -0.039 0.000 1.236 115 N CA 0.221 53.235 53.050 -0.061 0.000 0.882 115 N CB 0.839 39.316 38.487 -0.017 0.000 1.066 115 N HN 0.584 nan 8.380 nan 0.000 0.465 116 K N 1.990 122.309 120.400 -0.136 0.000 2.063 116 K HA -0.127 4.193 4.320 0.001 0.000 0.208 116 K C 1.787 178.307 176.600 -0.133 0.000 1.048 116 K CA 1.828 57.976 56.287 -0.232 0.000 0.928 116 K CB -0.061 32.123 32.500 -0.525 0.000 0.713 116 K HN 0.585 nan 8.250 nan 0.000 0.442 117 T N 0.172 114.685 114.554 -0.069 0.000 2.708 117 T HA -0.194 4.156 4.350 0.001 0.000 0.266 117 T C 1.281 176.000 174.700 0.032 0.000 1.037 117 T CA 1.327 63.409 62.100 -0.031 0.000 1.146 117 T CB -0.383 68.483 68.868 -0.004 0.000 0.865 117 T HN 0.434 nan 8.240 nan 0.000 0.435 118 W N 1.084 122.339 121.300 -0.075 0.000 2.304 118 W HA -0.278 4.382 4.660 0.000 0.000 0.315 118 W C 2.458 178.951 176.519 -0.043 0.000 1.233 118 W CA 1.028 58.342 57.345 -0.052 0.000 1.261 118 W CB -0.768 28.645 29.460 -0.078 0.000 1.150 118 W HN 0.221 nan 8.180 nan 0.000 0.494 119 C N -0.030 119.347 119.300 0.129 0.000 2.425 119 C HA -0.198 4.262 4.460 0.001 0.000 0.277 119 C C 2.724 177.819 174.990 0.175 0.000 1.280 119 C CA 1.478 60.494 59.018 -0.004 0.000 1.744 119 C CB -1.372 26.340 27.740 -0.046 0.000 1.989 119 C HN 0.408 nan 8.230 nan 0.000 0.491 120 M N 0.756 120.388 119.600 0.054 0.000 2.200 120 M HA -0.093 4.387 4.480 0.001 0.000 0.265 120 M C 1.950 178.431 176.300 0.301 0.000 1.066 120 M CA 1.286 56.642 55.300 0.092 0.000 1.127 120 M CB -0.564 31.777 32.600 -0.431 0.000 1.379 120 M HN 0.396 nan 8.290 nan 0.000 0.420 121 N N 0.575 119.326 118.700 0.084 0.000 2.061 121 N HA -0.137 4.603 4.740 0.001 0.000 0.193 121 N C -0.906 174.673 175.510 0.116 0.000 1.030 121 N CA 1.615 54.710 53.050 0.076 0.000 0.856 121 N CB -1.933 36.491 38.487 -0.106 0.000 1.023 121 N HN 0.316 nan 8.380 nan 0.000 0.424 122 P HA -0.053 nan 4.420 nan 0.000 0.220 122 P C 0.304 177.789 177.300 0.309 0.000 1.148 122 P CA 1.254 64.401 63.100 0.079 0.000 0.803 122 P CB 0.082 31.780 31.700 -0.004 0.000 0.782 123 D N -0.911 119.643 120.400 0.257 0.000 2.349 123 D HA -0.022 4.618 4.640 0.001 0.000 0.215 123 D C 1.073 177.355 176.300 -0.029 0.000 1.016 123 D CA 0.243 54.284 54.000 0.069 0.000 0.870 123 D CB -0.203 40.534 40.800 -0.105 0.000 0.917 123 D HN 0.301 nan 8.370 nan 0.000 0.524 124 Q N 0.147 120.088 119.800 0.235 0.000 2.263 124 Q HA 0.185 4.525 4.340 0.001 0.000 0.289 124 Q C 0.853 176.971 176.000 0.198 0.000 1.061 124 Q CA 1.042 56.931 55.803 0.144 0.000 0.927 124 Q CB 0.280 29.208 28.738 0.316 0.000 1.154 124 Q HN 0.332 nan 8.270 nan 0.000 0.378 125 G N 3.212 112.068 108.800 0.093 0.000 2.253 125 G HA2 -0.217 3.744 3.960 0.001 0.000 0.209 125 G HA3 -0.217 3.744 3.960 0.001 0.000 0.209 125 G C 0.050 175.048 174.900 0.162 0.000 0.997 125 G CA -0.101 45.145 45.100 0.243 0.000 0.640 125 G HN 0.563 nan 8.290 nan 0.000 0.496 126 L N 1.496 122.567 121.223 -0.253 0.000 2.473 126 L HA 0.391 4.731 4.340 0.001 0.000 0.268 126 L C 1.380 178.252 176.870 0.004 0.000 1.215 126 L CA -0.540 54.006 54.840 -0.490 0.000 0.823 126 L CB 0.471 42.080 42.059 -0.751 0.000 1.099 126 L HN 0.128 nan 8.230 nan 0.000 0.483 127 I N 2.009 122.629 120.570 0.084 0.000 2.618 127 I HA -0.029 4.141 4.170 0.001 0.000 0.284 127 I C 0.597 176.798 176.117 0.140 0.000 1.146 127 I CA 0.264 61.608 61.300 0.073 0.000 1.425 127 I CB 0.279 38.327 38.000 0.080 0.000 1.383 127 I HN 0.509 nan 8.210 nan 0.000 0.562 128 K N 8.804 129.157 120.400 -0.078 0.000 2.297 128 K HA 0.331 4.652 4.320 0.001 0.000 0.286 128 K C -2.314 174.134 176.600 -0.253 0.000 1.053 128 K CA -1.502 54.683 56.287 -0.170 0.000 0.940 128 K CB 0.873 33.212 32.500 -0.268 0.000 1.019 128 K HN 0.233 nan 8.250 nan 0.000 0.475 129 P HA 0.059 nan 4.420 nan 0.000 0.274 129 P C -0.493 176.424 177.300 -0.638 0.000 1.237 129 P CA -0.178 62.418 63.100 -0.840 0.000 0.793 129 P CB 0.748 31.694 31.700 -1.257 0.000 0.977 130 D N -0.685 119.429 120.400 -0.478 0.000 2.234 130 D HA 0.020 4.660 4.640 0.001 0.000 0.205 130 D C 0.430 176.514 176.300 -0.361 0.000 0.962 130 D CA 1.203 54.967 54.000 -0.393 0.000 0.855 130 D CB 0.466 41.066 40.800 -0.333 0.000 0.951 130 D HN 0.095 nan 8.370 nan 0.000 0.500 131 V N 0.370 120.032 119.914 -0.420 0.000 3.048 131 V HA 0.309 4.429 4.120 0.001 0.000 0.303 131 V C -1.642 174.115 176.094 -0.562 0.000 1.214 131 V CA -0.709 61.321 62.300 -0.450 0.000 0.984 131 V CB 2.629 34.061 31.823 -0.651 0.000 1.054 131 V HN -0.257 nan 8.190 nan 0.000 0.430 132 V N 6.420 125.993 119.914 -0.569 0.000 2.409 132 V HA 0.541 4.661 4.120 0.001 0.000 0.291 132 V C -0.773 174.721 176.094 -1.000 0.000 1.020 132 V CA -0.418 61.435 62.300 -0.745 0.000 0.848 132 V CB 1.500 32.853 31.823 -0.783 0.000 0.990 132 V HN 0.701 nan 8.190 nan 0.000 0.430 133 F N 4.573 124.102 119.950 -0.703 0.000 2.390 133 F HA 0.365 4.892 4.527 -0.000 0.000 0.361 133 F C -0.084 175.394 175.800 -0.537 0.000 1.124 133 F CA -0.647 56.983 58.000 -0.617 0.000 1.149 133 F CB 0.596 39.181 39.000 -0.691 0.000 1.160 133 F HN 0.512 nan 8.300 nan 0.000 0.501 134 Y N 5.175 125.108 120.300 -0.610 0.000 2.477 134 Y HA 0.403 4.954 4.550 0.000 0.000 0.349 134 Y C -0.419 175.368 175.900 -0.189 0.000 0.977 134 Y CA -0.942 56.839 58.100 -0.532 0.000 1.214 134 Y CB 0.344 38.354 38.460 -0.751 0.000 1.124 134 Y HN 0.404 nan 8.280 nan 0.000 0.521 135 L N 7.034 127.973 121.223 -0.472 0.000 2.454 135 L HA 0.121 4.461 4.340 0.001 0.000 0.284 135 L C 0.309 176.807 176.870 -0.620 0.000 1.139 135 L CA -0.116 54.520 54.840 -0.340 0.000 0.911 135 L CB -0.169 41.810 42.059 -0.132 0.000 1.262 135 L HN 0.643 nan 8.230 nan 0.000 0.453 136 N N 4.059 122.485 118.700 -0.458 0.000 2.401 136 N HA 0.248 4.988 4.740 0.001 0.000 0.255 136 N C -0.872 174.567 175.510 -0.118 0.000 1.110 136 N CA -0.138 52.743 53.050 -0.281 0.000 0.949 136 N CB 1.199 39.725 38.487 0.065 0.000 1.110 136 N HN 0.333 nan 8.380 nan 0.000 0.490 137 V N 2.247 122.135 119.914 -0.045 0.000 2.735 137 V HA 0.707 4.827 4.120 0.001 0.000 0.310 137 V C -2.659 173.420 176.094 -0.024 0.000 1.061 137 V CA -2.412 59.810 62.300 -0.130 0.000 0.913 137 V CB 1.814 33.579 31.823 -0.097 0.000 1.005 137 V HN 0.378 nan 8.190 nan 0.000 0.428 138 P HA 0.276 nan 4.420 nan 0.000 0.269 138 P C -2.151 175.018 177.300 -0.219 0.000 1.215 138 P CA -1.175 61.716 63.100 -0.348 0.000 0.780 138 P CB 0.162 31.743 31.700 -0.198 0.000 0.898 139 P HA -0.149 nan 4.420 nan 0.000 0.228 139 P C 0.542 177.839 177.300 -0.005 0.000 1.151 139 P CA 1.442 64.495 63.100 -0.078 0.000 0.770 139 P CB -0.247 31.413 31.700 -0.067 0.000 0.786 140 N N -1.750 116.938 118.700 -0.021 0.000 2.282 140 N HA -0.095 4.645 4.740 0.001 0.000 0.185 140 N C 1.505 177.010 175.510 -0.007 0.000 1.099 140 N CA -0.019 53.024 53.050 -0.012 0.000 0.878 140 N CB -1.230 37.250 38.487 -0.011 0.000 0.993 140 N HN 0.153 nan 8.380 nan 0.000 0.481 141 Y N 1.181 121.413 120.300 -0.113 0.000 2.286 141 Y HA 0.278 4.828 4.550 0.001 0.000 0.293 141 Y C 2.306 178.125 175.900 -0.135 0.000 1.124 141 Y CA 1.332 59.370 58.100 -0.103 0.000 1.178 141 Y CB -0.069 38.345 38.460 -0.078 0.000 1.010 141 Y HN 0.140 nan 8.280 nan 0.000 0.536 142 A N 0.609 123.463 122.820 0.057 0.000 2.167 142 A HA -0.118 4.202 4.320 0.001 0.000 0.214 142 A C 2.067 179.391 177.584 -0.433 0.000 1.151 142 A CA 0.894 52.898 52.037 -0.055 0.000 0.735 142 A CB -0.725 18.318 19.000 0.072 0.000 0.802 142 A HN 0.757 nan 8.150 nan 0.000 0.467 143 Q N 0.447 119.868 119.800 -0.631 0.000 2.135 143 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 143 Q C 1.256 176.876 176.000 -0.634 0.000 0.981 143 Q CA 1.628 56.742 55.803 -1.148 0.000 0.856 143 Q CB -0.639 27.753 28.738 -0.577 0.000 0.902 143 Q HN 0.618 nan 8.270 nan 0.000 0.425 144 N N 1.594 120.082 118.700 -0.354 0.000 2.166 144 N HA -0.087 4.654 4.740 0.001 0.000 0.186 144 N C 0.309 175.756 175.510 -0.105 0.000 1.019 144 N CA 1.028 53.961 53.050 -0.194 0.000 0.856 144 N CB -0.344 38.015 38.487 -0.214 0.000 0.993 144 N HN 0.369 nan 8.380 nan 0.000 0.426 145 R N 1.613 122.050 120.500 -0.104 0.000 2.590 145 R HA 0.189 4.529 4.340 0.001 0.000 0.274 145 R C 0.923 177.260 176.300 0.061 0.000 1.061 145 R CA -0.047 56.042 56.100 -0.019 0.000 1.081 145 R CB 0.631 30.926 30.300 -0.009 0.000 0.984 145 R HN -0.023 nan 8.270 nan 0.000 0.448 146 S N 0.562 116.291 115.700 0.047 0.000 3.949 146 S HA -0.223 4.248 4.470 0.001 0.000 0.626 146 S C 0.588 175.237 174.600 0.082 0.000 2.168 146 S CA 1.538 59.774 58.200 0.061 0.000 4.124 146 S CB -0.765 62.478 63.200 0.072 0.000 0.220 146 S HN 0.897 nan 8.310 nan 0.000 0.750 147 D N 0.173 120.628 120.400 0.092 0.000 2.339 147 D HA 0.120 4.760 4.640 0.001 0.000 0.217 147 D C 0.572 176.950 176.300 0.130 0.000 1.050 147 D CA 0.286 54.337 54.000 0.085 0.000 0.856 147 D CB -0.265 40.565 40.800 0.050 0.000 0.922 147 D HN 0.569 nan 8.370 nan 0.000 0.518 148 Y N 1.825 122.147 120.300 0.037 0.000 3.164 148 Y HA -0.156 4.395 4.550 0.001 0.000 0.376 148 Y C 1.554 177.482 175.900 0.047 0.000 1.166 148 Y CA 1.716 59.848 58.100 0.053 0.000 1.568 148 Y CB 0.202 38.694 38.460 0.054 0.000 1.042 148 Y HN 0.293 nan 8.280 nan 0.000 0.596 149 G N 3.292 111.781 108.800 -0.517 0.000 2.238 149 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 149 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 149 G C 1.038 175.833 174.900 -0.174 0.000 0.996 149 G CA 0.365 45.276 45.100 -0.315 0.000 0.632 149 G HN 0.689 nan 8.290 nan 0.000 0.503 150 E N 0.736 120.865 120.200 -0.118 0.000 2.049 150 E HA -0.110 4.241 4.350 0.001 0.000 0.198 150 E C 0.934 177.492 176.600 -0.071 0.000 1.007 150 E CA 1.499 57.861 56.400 -0.063 0.000 0.809 150 E CB 0.001 29.686 29.700 -0.024 0.000 0.749 150 E HN 0.728 nan 8.360 nan 0.000 0.450 151 E N -0.356 119.796 120.200 -0.079 0.000 2.264 151 E HA 0.178 4.529 4.350 0.001 0.000 0.260 151 E C 0.917 177.443 176.600 -0.122 0.000 0.961 151 E CA -0.450 55.903 56.400 -0.078 0.000 0.834 151 E CB 1.447 31.140 29.700 -0.013 0.000 1.230 151 E HN 0.077 nan 8.360 nan 0.000 0.412 152 I N 0.623 121.060 120.570 -0.221 0.000 2.248 152 I HA -0.317 3.853 4.170 0.001 0.000 0.248 152 I C 0.907 176.899 176.117 -0.209 0.000 1.107 152 I CA 1.604 62.702 61.300 -0.336 0.000 1.373 152 I CB 0.144 37.744 38.000 -0.667 0.000 1.055 152 I HN 0.528 nan 8.210 nan 0.000 0.418 153 Y N 0.780 121.138 120.300 0.096 0.000 2.466 153 Y HA 0.159 4.709 4.550 0.001 0.000 0.272 153 Y C 0.888 176.851 175.900 0.105 0.000 1.169 153 Y CA -0.198 58.000 58.100 0.163 0.000 1.285 153 Y CB -0.263 38.414 38.460 0.362 0.000 1.078 153 Y HN 0.197 nan 8.280 nan 0.000 0.523 154 E N 1.411 121.656 120.200 0.076 0.000 2.261 154 E HA 0.105 4.456 4.350 0.001 0.000 0.308 154 E C -0.234 176.198 176.600 -0.279 0.000 1.400 154 E CA 0.042 56.309 56.400 -0.223 0.000 1.542 154 E CB -0.129 29.232 29.700 -0.566 0.000 1.369 154 E HN 0.205 nan 8.360 nan 0.000 0.493 155 K N 0.839 121.270 120.400 0.051 0.000 2.378 155 K HA 0.146 4.466 4.320 0.001 0.000 0.252 155 K C 0.704 177.448 176.600 0.239 0.000 0.931 155 K CA -0.410 55.955 56.287 0.130 0.000 0.794 155 K CB 2.603 35.161 32.500 0.097 0.000 1.181 155 K HN 0.009 nan 8.250 nan 0.000 0.425 156 V N 3.198 123.273 119.914 0.269 0.000 2.324 156 V HA -0.282 3.838 4.120 0.001 0.000 0.250 156 V C 1.999 178.179 176.094 0.142 0.000 1.060 156 V CA 2.308 64.733 62.300 0.208 0.000 1.042 156 V CB -0.243 31.666 31.823 0.143 0.000 0.650 156 V HN 0.855 nan 8.190 nan 0.000 0.450 157 E N -0.468 119.801 120.200 0.115 0.000 2.118 157 E HA -0.225 4.125 4.350 0.001 0.000 0.195 157 E C 2.087 178.745 176.600 0.096 0.000 0.992 157 E CA 2.089 58.543 56.400 0.090 0.000 0.804 157 E CB -1.267 28.478 29.700 0.074 0.000 0.741 157 E HN 0.655 nan 8.360 nan 0.000 0.458 158 T N 1.837 116.464 114.554 0.122 0.000 2.770 158 T HA -0.093 4.257 4.350 0.001 0.000 0.263 158 T C 1.881 176.639 174.700 0.097 0.000 1.039 158 T CA 1.150 63.322 62.100 0.119 0.000 1.142 158 T CB -0.100 68.878 68.868 0.183 0.000 0.868 158 T HN 0.119 nan 8.240 nan 0.000 0.435 159 Q N 1.288 121.179 119.800 0.152 0.000 2.181 159 Q HA -0.088 4.252 4.340 0.001 0.000 0.205 159 Q C 2.239 178.336 176.000 0.163 0.000 0.980 159 Q CA 1.210 57.114 55.803 0.168 0.000 0.862 159 Q CB -0.281 28.608 28.738 0.251 0.000 0.905 159 Q HN 0.543 nan 8.270 nan 0.000 0.429 160 K N 0.913 121.391 120.400 0.129 0.000 2.032 160 K HA -0.157 4.163 4.320 0.001 0.000 0.209 160 K C 2.146 178.829 176.600 0.138 0.000 1.048 160 K CA 1.347 57.708 56.287 0.124 0.000 0.927 160 K CB -0.049 32.497 32.500 0.078 0.000 0.712 160 K HN 0.107 nan 8.250 nan 0.000 0.441 161 K N 0.572 121.018 120.400 0.077 0.000 2.097 161 K HA -0.074 4.246 4.320 0.001 0.000 0.205 161 K C 2.053 178.656 176.600 0.005 0.000 1.050 161 K CA 1.168 57.476 56.287 0.034 0.000 0.938 161 K CB -0.085 32.415 32.500 -0.001 0.000 0.718 161 K HN 0.096 nan 8.250 nan 0.000 0.442 162 I N -0.224 120.328 120.570 -0.030 0.000 2.252 162 I HA -0.263 3.907 4.170 0.001 0.000 0.245 162 I C 2.190 178.365 176.117 0.098 0.000 1.102 162 I CA 0.977 62.193 61.300 -0.140 0.000 1.385 162 I CB -0.264 37.470 38.000 -0.444 0.000 1.064 162 I HN 0.101 nan 8.210 nan 0.000 0.414 163 Y N 2.194 122.577 120.300 0.138 0.000 2.151 163 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 163 Y C 2.549 178.567 175.900 0.196 0.000 1.166 163 Y CA 1.822 60.078 58.100 0.260 0.000 1.163 163 Y CB -0.046 38.529 38.460 0.191 0.000 0.974 163 Y HN 0.151 nan 8.280 nan 0.000 0.511 164 E N -0.695 119.616 120.200 0.185 0.000 2.047 164 E HA -0.173 4.177 4.350 0.001 0.000 0.191 164 E C 2.309 178.886 176.600 -0.038 0.000 0.987 164 E CA 1.965 58.399 56.400 0.057 0.000 0.799 164 E CB -1.058 28.680 29.700 0.064 0.000 0.752 164 E HN 0.672 nan 8.360 nan 0.000 0.449 165 T N -1.412 113.104 114.554 -0.064 0.000 2.915 165 T HA -0.148 4.202 4.350 0.001 0.000 0.269 165 T C 1.888 176.512 174.700 -0.127 0.000 1.071 165 T CA 0.670 62.682 62.100 -0.147 0.000 1.132 165 T CB -0.502 68.243 68.868 -0.205 0.000 0.878 165 T HN 0.003 nan 8.240 nan 0.000 0.479 166 Y N 2.372 122.621 120.300 -0.084 0.000 2.403 166 Y HA 0.078 4.628 4.550 0.001 0.000 0.291 166 Y C 2.365 178.080 175.900 -0.307 0.000 1.143 166 Y CA 0.488 58.553 58.100 -0.058 0.000 1.257 166 Y CB -0.354 38.095 38.460 -0.019 0.000 0.984 166 Y HN 0.286 nan 8.280 nan 0.000 0.550 167 K N -0.998 119.307 120.400 -0.158 0.000 2.360 167 K HA -0.233 4.088 4.320 0.001 0.000 0.201 167 K C 1.836 178.249 176.600 -0.312 0.000 1.046 167 K CA 1.018 57.150 56.287 -0.258 0.000 0.945 167 K CB -0.374 32.020 32.500 -0.177 0.000 0.750 167 K HN 0.506 nan 8.250 nan 0.000 0.464 168 H N -0.650 118.126 119.070 -0.491 0.000 2.489 168 H HA -0.131 4.426 4.556 0.001 0.000 0.295 168 H C 0.539 175.373 175.328 -0.824 0.000 1.082 168 H CA 1.138 56.775 56.048 -0.686 0.000 1.295 168 H CB 0.237 29.439 29.762 -0.934 0.000 1.380 168 H HN 0.166 nan 8.280 nan 0.000 0.548 169 F N -1.113 118.505 119.950 -0.554 0.000 2.682 169 F HA 0.309 4.836 4.527 0.000 0.000 0.308 169 F C 2.172 177.145 175.800 -1.378 0.000 1.093 169 F CA 0.357 57.776 58.000 -0.969 0.000 1.244 169 F CB 0.007 38.192 39.000 -1.358 0.000 1.052 169 F HN 0.088 nan 8.300 nan 0.000 0.573 170 A N 0.375 122.645 122.820 -0.917 0.000 2.024 170 A HA -0.222 4.098 4.320 0.001 0.000 0.220 170 A C 2.086 179.442 177.584 -0.379 0.000 1.164 170 A CA 2.025 53.627 52.037 -0.725 0.000 0.643 170 A CB -1.144 17.648 19.000 -0.346 0.000 0.806 170 A HN 0.589 nan 8.150 nan 0.000 0.451 171 H N -0.524 118.329 119.070 -0.360 0.000 2.555 171 H HA 0.118 4.674 4.556 0.000 0.000 0.269 171 H C -0.374 174.840 175.328 -0.190 0.000 0.988 171 H CA 0.521 56.433 56.048 -0.225 0.000 1.178 171 H CB -0.345 29.291 29.762 -0.210 0.000 1.373 171 H HN 0.352 nan 8.280 nan 0.000 0.588 172 E N 2.614 122.279 120.200 -0.891 0.000 2.414 172 E HA -0.069 4.281 4.350 0.001 0.000 0.263 172 E C 0.768 177.139 176.600 -0.383 0.000 1.000 172 E CA 0.485 56.475 56.400 -0.683 0.000 0.914 172 E CB 0.719 29.863 29.700 -0.927 0.000 0.948 172 E HN 0.588 nan 8.360 nan 0.000 0.444 173 D N 1.618 121.915 120.400 -0.172 0.000 2.310 173 D HA -0.220 4.420 4.640 0.001 0.000 0.212 173 D C 1.225 177.518 176.300 -0.012 0.000 0.965 173 D CA 1.087 55.064 54.000 -0.038 0.000 0.879 173 D CB -0.425 40.401 40.800 0.043 0.000 0.921 173 D HN 0.634 nan 8.370 nan 0.000 0.510 174 Y N -3.404 116.856 120.300 -0.066 0.000 2.507 174 Y HA 0.305 4.856 4.550 0.001 0.000 0.254 174 Y C 0.224 176.025 175.900 -0.165 0.000 1.171 174 Y CA -1.904 56.113 58.100 -0.138 0.000 1.238 174 Y CB -0.574 37.783 38.460 -0.172 0.000 1.148 174 Y HN -0.062 nan 8.280 nan 0.000 0.525 175 W N 3.502 124.461 121.300 -0.568 0.000 2.335 175 W HA 0.535 5.195 4.660 -0.000 0.000 0.306 175 W C -1.509 174.828 176.519 -0.303 0.000 1.216 175 W CA -0.927 56.123 57.345 -0.491 0.000 1.237 175 W CB 0.784 29.932 29.460 -0.520 0.000 1.243 175 W HN -0.084 nan 8.180 nan 0.000 0.493 176 I N 6.731 127.029 120.570 -0.453 0.000 2.382 176 I HA 0.053 4.223 4.170 0.001 0.000 0.285 176 I C 0.539 176.538 176.117 -0.196 0.000 1.007 176 I CA -0.595 60.559 61.300 -0.243 0.000 1.142 176 I CB 1.156 39.021 38.000 -0.225 0.000 1.289 176 I HN 0.347 nan 8.210 nan 0.000 0.453 177 N N 7.657 126.353 118.700 -0.007 0.000 2.452 177 N HA 0.149 4.889 4.740 0.001 0.000 0.266 177 N C -0.973 174.581 175.510 0.073 0.000 1.175 177 N CA 0.036 53.148 53.050 0.103 0.000 0.945 177 N CB 0.826 39.426 38.487 0.188 0.000 1.063 177 N HN 0.391 nan 8.380 nan 0.000 0.472 178 I N 2.607 123.208 120.570 0.052 0.000 2.378 178 I HA 0.092 4.262 4.170 0.001 0.000 0.291 178 I C 0.115 176.223 176.117 -0.014 0.000 0.992 178 I CA -0.822 60.489 61.300 0.017 0.000 1.154 178 I CB 1.291 39.291 38.000 -0.001 0.000 1.315 178 I HN 0.477 nan 8.210 nan 0.000 0.448 179 D N 5.682 126.074 120.400 -0.013 0.000 2.346 179 D HA 0.228 4.868 4.640 0.001 0.000 0.267 179 D C 0.639 176.895 176.300 -0.073 0.000 1.320 179 D CA 0.112 54.088 54.000 -0.040 0.000 0.951 179 D CB 0.903 41.686 40.800 -0.029 0.000 1.079 179 D HN 0.627 nan 8.370 nan 0.000 0.509 180 A N 2.984 125.736 122.820 -0.113 0.000 2.460 180 A HA 0.080 4.401 4.320 0.001 0.000 0.258 180 A C 1.640 179.137 177.584 -0.146 0.000 1.300 180 A CA 0.264 52.236 52.037 -0.108 0.000 0.913 180 A CB -0.306 18.629 19.000 -0.108 0.000 1.031 180 A HN 0.564 nan 8.150 nan 0.000 0.512 181 T N -2.681 111.731 114.554 -0.237 0.000 3.113 181 T HA 0.165 4.515 4.350 0.001 0.000 0.256 181 T C 1.002 175.683 174.700 -0.032 0.000 1.131 181 T CA -0.071 61.840 62.100 -0.315 0.000 1.074 181 T CB -0.111 68.404 68.868 -0.588 0.000 0.944 181 T HN 0.459 nan 8.240 nan 0.000 0.516 182 R N 0.899 121.382 120.500 -0.029 0.000 2.584 182 R HA 0.499 4.839 4.340 0.001 0.000 0.253 182 R C 0.055 176.370 176.300 0.025 0.000 1.251 182 R CA -0.727 55.377 56.100 0.007 0.000 1.129 182 R CB 0.411 30.705 30.300 -0.010 0.000 1.239 182 R HN 0.203 nan 8.270 nan 0.000 0.595 183 K N 0.708 121.119 120.400 0.018 0.000 2.295 183 K HA 0.036 4.356 4.320 0.001 0.000 0.270 183 K C 1.416 178.021 176.600 0.008 0.000 1.011 183 K CA -0.081 56.215 56.287 0.016 0.000 0.953 183 K CB 0.502 33.008 32.500 0.011 0.000 0.956 183 K HN 0.409 nan 8.250 nan 0.000 0.477 184 I N 1.860 122.432 120.570 0.004 0.000 2.103 184 I HA -0.434 3.737 4.170 0.001 0.000 0.241 184 I C 2.031 178.151 176.117 0.006 0.000 1.036 184 I CA 1.718 63.013 61.300 -0.008 0.000 1.300 184 I CB -0.257 37.727 38.000 -0.027 0.000 1.010 184 I HN 0.731 nan 8.210 nan 0.000 0.406 185 E N 0.359 120.564 120.200 0.009 0.000 2.110 185 E HA -0.230 4.120 4.350 0.001 0.000 0.193 185 E C 1.782 178.404 176.600 0.037 0.000 0.988 185 E CA 1.406 57.827 56.400 0.036 0.000 0.804 185 E CB -0.034 29.678 29.700 0.020 0.000 0.745 185 E HN 0.495 nan 8.360 nan 0.000 0.458 186 D N 0.401 120.807 120.400 0.010 0.000 2.097 186 D HA -0.125 4.515 4.640 0.001 0.000 0.197 186 D C 2.005 178.288 176.300 -0.028 0.000 0.984 186 D CA 0.820 54.814 54.000 -0.010 0.000 0.826 186 D CB -0.200 40.594 40.800 -0.010 0.000 0.973 186 D HN 0.197 nan 8.370 nan 0.000 0.460 187 I N 0.522 121.081 120.570 -0.020 0.000 2.163 187 I HA -0.314 3.856 4.170 0.001 0.000 0.243 187 I C 2.444 178.524 176.117 -0.063 0.000 1.085 187 I CA 1.246 62.521 61.300 -0.042 0.000 1.347 187 I CB -0.325 37.659 38.000 -0.027 0.000 1.044 187 I HN 0.062 nan 8.210 nan 0.000 0.408 188 H N 1.649 120.647 119.070 -0.120 0.000 2.319 188 H HA -0.164 4.392 4.556 0.001 0.000 0.299 188 H C 2.034 177.250 175.328 -0.187 0.000 1.092 188 H CA 2.052 58.008 56.048 -0.153 0.000 1.302 188 H CB -0.123 29.566 29.762 -0.122 0.000 1.373 188 H HN 0.244 nan 8.280 nan 0.000 0.497 189 N N 0.596 119.151 118.700 -0.241 0.000 2.166 189 N HA -0.134 4.606 4.740 0.001 0.000 0.186 189 N C 1.350 176.696 175.510 -0.273 0.000 1.019 189 N CA 1.399 54.274 53.050 -0.292 0.000 0.856 189 N CB -0.357 38.048 38.487 -0.137 0.000 0.993 189 N HN 0.507 nan 8.380 nan 0.000 0.426 190 D N 0.793 121.072 120.400 -0.202 0.000 2.144 190 D HA -0.035 4.606 4.640 0.001 0.000 0.199 190 D C 2.116 178.270 176.300 -0.244 0.000 0.984 190 D CA 0.438 54.337 54.000 -0.168 0.000 0.834 190 D CB -0.219 40.514 40.800 -0.112 0.000 0.955 190 D HN 0.284 nan 8.370 nan 0.000 0.465 191 I N 0.142 120.479 120.570 -0.389 0.000 2.163 191 I HA -0.220 3.950 4.170 0.001 0.000 0.240 191 I C 2.410 178.244 176.117 -0.472 0.000 1.081 191 I CA 0.564 61.479 61.300 -0.641 0.000 1.353 191 I CB -0.112 37.452 38.000 -0.727 0.000 1.054 191 I HN -0.124 nan 8.210 nan 0.000 0.407 192 V N 1.101 120.687 119.914 -0.547 0.000 2.332 192 V HA -0.353 3.767 4.120 0.001 0.000 0.248 192 V C 2.550 178.470 176.094 -0.291 0.000 1.055 192 V CA 1.981 63.941 62.300 -0.568 0.000 1.038 192 V CB -0.710 30.564 31.823 -0.915 0.000 0.651 192 V HN 0.429 nan 8.190 nan 0.000 0.450 193 K N -0.350 119.913 120.400 -0.228 0.000 2.063 193 K HA -0.223 4.097 4.320 0.001 0.000 0.208 193 K C 2.128 178.710 176.600 -0.031 0.000 1.048 193 K CA 1.642 57.865 56.287 -0.106 0.000 0.928 193 K CB -0.067 32.380 32.500 -0.089 0.000 0.713 193 K HN 0.451 nan 8.250 nan 0.000 0.442 194 E N 0.446 120.648 120.200 0.003 0.000 2.072 194 E HA -0.117 4.233 4.350 0.001 0.000 0.191 194 E C 2.149 178.839 176.600 0.150 0.000 0.985 194 E CA 0.897 57.366 56.400 0.116 0.000 0.801 194 E CB -0.260 29.621 29.700 0.302 0.000 0.750 194 E HN 0.141 nan 8.360 nan 0.000 0.452 195 V N 1.536 121.548 119.914 0.163 0.000 2.490 195 V HA -0.204 3.916 4.120 0.001 0.000 0.250 195 V C 2.300 178.511 176.094 0.195 0.000 1.061 195 V CA 1.942 64.376 62.300 0.224 0.000 1.064 195 V CB -0.871 31.098 31.823 0.242 0.000 0.670 195 V HN 0.259 nan 8.190 nan 0.000 0.461 196 T N -0.261 114.361 114.554 0.114 0.000 2.833 196 T HA -0.172 4.178 4.350 0.001 0.000 0.269 196 T C 1.764 176.517 174.700 0.088 0.000 1.054 196 T CA 1.227 63.389 62.100 0.104 0.000 1.135 196 T CB -0.215 68.686 68.868 0.054 0.000 0.869 196 T HN 0.524 nan 8.240 nan 0.000 0.466 197 K N 0.540 120.981 120.400 0.068 0.000 2.504 197 K HA 0.142 4.462 4.320 0.001 0.000 0.195 197 K C 0.342 176.969 176.600 0.045 0.000 1.036 197 K CA 0.311 56.626 56.287 0.047 0.000 0.984 197 K CB -0.081 32.438 32.500 0.030 0.000 0.788 197 K HN 0.390 nan 8.250 nan 0.000 0.488 198 I N 3.188 123.800 120.570 0.069 0.000 2.505 198 I HA -0.044 4.126 4.170 0.001 0.000 0.287 198 I C 0.266 176.411 176.117 0.047 0.000 1.104 198 I CA -0.012 61.311 61.300 0.038 0.000 1.387 198 I CB 0.396 38.419 38.000 0.039 0.000 1.404 198 I HN -0.010 nan 8.210 nan 0.000 0.528 199 K N 5.676 126.080 120.400 0.006 0.000 2.326 199 K HA 0.258 4.579 4.320 0.001 0.000 0.275 199 K C -0.428 176.169 176.600 -0.004 0.000 1.018 199 K CA -0.388 55.904 56.287 0.009 0.000 0.962 199 K CB 1.344 33.837 32.500 -0.012 0.000 0.953 199 K HN 0.337 nan 8.250 nan 0.000 0.475 200 V N 3.146 123.077 119.914 0.028 0.000 2.233 200 V HA 0.161 4.281 4.120 0.001 0.000 0.261 200 V C -0.312 175.779 176.094 -0.005 0.000 1.076 200 V CA -0.400 61.913 62.300 0.022 0.000 1.001 200 V CB -0.049 31.863 31.823 0.149 0.000 1.206 200 V HN 0.723 nan 8.190 nan 0.000 0.468 201 E N 2.769 122.939 120.200 -0.050 0.000 2.263 201 E HA 0.537 4.887 4.350 0.001 0.000 0.264 201 E C -2.593 173.956 176.600 -0.084 0.000 0.923 201 E CA -2.164 54.208 56.400 -0.047 0.000 0.802 201 E CB 2.070 31.744 29.700 -0.042 0.000 1.228 201 E HN 0.306 nan 8.360 nan 0.000 0.417 202 P HA -0.032 nan 4.420 nan 0.000 0.266 202 P C -1.164 176.065 177.300 -0.118 0.000 1.195 202 P CA 0.442 63.481 63.100 -0.101 0.000 0.768 202 P CB 0.402 32.065 31.700 -0.061 0.000 0.838 203 E N -0.118 119.977 120.200 -0.175 0.000 2.454 203 E HA 0.462 4.812 4.350 0.001 0.000 0.279 203 E C -1.144 175.335 176.600 -0.201 0.000 1.029 203 E CA -1.089 55.214 56.400 -0.162 0.000 0.831 203 E CB 0.836 30.431 29.700 -0.175 0.000 1.405 203 E HN 0.115 nan 8.360 nan 0.000 0.463 204 E N 0.249 120.370 120.200 -0.132 0.000 2.390 204 E HA 0.251 4.601 4.350 0.001 0.000 0.261 204 E C -1.163 175.331 176.600 -0.176 0.000 1.076 204 E CA -0.252 56.100 56.400 -0.079 0.000 0.905 204 E CB 0.475 30.180 29.700 0.009 0.000 0.984 204 E HN 0.258 nan 8.360 nan 0.000 0.427 205 F N 2.064 121.945 119.950 -0.116 0.000 2.518 205 F HA 0.153 4.680 4.527 0.001 0.000 0.359 205 F C 0.629 176.143 175.800 -0.476 0.000 1.118 205 F CA 0.502 58.309 58.000 -0.321 0.000 1.287 205 F CB 0.569 39.362 39.000 -0.346 0.000 1.132 205 F HN 0.421 nan 8.300 nan 0.000 0.587 206 N N 1.413 119.836 118.700 -0.461 0.000 2.328 206 N HA 0.656 5.396 4.740 0.001 0.000 0.299 206 N C -1.656 173.397 175.510 -0.762 0.000 1.179 206 N CA -0.695 52.090 53.050 -0.442 0.000 0.793 206 N CB 1.617 39.987 38.487 -0.194 0.000 1.366 206 N HN 0.225 nan 8.380 nan 0.000 0.493 207 F N 0.313 120.278 119.950 0.024 0.000 2.588 207 F HA 0.471 4.998 4.527 0.001 0.000 0.314 207 F C -0.098 175.658 175.800 -0.074 0.000 1.069 207 F CA -1.006 56.982 58.000 -0.020 0.000 0.931 207 F CB 1.034 40.038 39.000 0.006 0.000 1.260 207 F HN 0.032 nan 8.300 nan 0.000 0.465 208 L N 0.829 122.014 121.223 -0.063 0.000 2.467 208 L HA -0.037 4.304 4.340 0.001 0.000 0.270 208 L C -0.018 176.778 176.870 -0.125 0.000 1.205 208 L CA 0.333 54.968 54.840 -0.342 0.000 0.828 208 L CB 0.612 41.959 42.059 -1.187 0.000 1.101 208 L HN 0.796 nan 8.230 nan 0.000 0.479 209 W N 0.574 121.970 121.300 0.159 0.000 3.316 209 W HA 0.080 4.740 4.660 0.000 0.000 0.327 209 W C 1.606 178.237 176.519 0.185 0.000 1.232 209 W CA -0.251 57.201 57.345 0.178 0.000 1.805 209 W CB 0.067 29.633 29.460 0.178 0.000 1.090 209 W HN 0.663 nan 8.180 nan 0.000 0.654 210 S N 0.000 115.884 115.700 0.307 0.000 2.498 210 S HA 0.000 4.470 4.470 0.001 0.000 0.327 210 S CA 0.000 58.339 58.200 0.231 0.000 1.107 210 S CB 0.000 63.306 63.200 0.176 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517