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 2hvq_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFKKYSSLE NHYNSKFIEK LYSLGLTGGE WVAREXIHGT NFSLIIERDK DATA SEQUENCE VTCAKRTGPI LPAEDFFGYE IILKNYADSI KAVQDIMETS AVVSYQVFGE DATA SEQUENCE FAGPGIQKNV DYGDKDFYVF DIIVTTESGD VTYVDDYMME SFCNTFKFKM DATA SEQUENCE APLLGRGKFE ELIKLPNDLD SVVQDYNFTV DHAGLVDANK CVWNAEAKGE DATA SEQUENCE VFTAEGYVLK PCYPSWLRNG NRVAIKCKNS KFSEKXXXXX XXXXKVELSE DATA SEQUENCE ADNKLVGILA CYVTLNRVNN VISKIXXXGP KDFGKVMGLT VQDILEETSR DATA SEQUENCE EGITLTQADN PSLIKKELVK MVQDVLRPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.024 0.000 1.055 0 S CA 0.000 58.213 58.200 0.021 0.000 1.107 0 S CB 0.000 63.214 63.200 0.023 0.000 0.593 1 M N 0.682 120.300 119.600 0.030 0.000 2.306 1 M HA 0.480 4.960 4.480 0.000 0.000 0.292 1 M C -0.107 176.199 176.300 0.011 0.000 1.018 1 M CA -0.060 55.240 55.300 -0.001 0.000 1.007 1 M CB -0.403 32.179 32.600 -0.031 0.000 1.510 1 M HN 0.595 nan 8.290 nan 0.000 0.537 2 F N 3.225 123.135 119.950 -0.067 0.000 2.607 2 F HA 0.118 4.646 4.527 0.000 0.000 0.374 2 F C -0.058 175.740 175.800 -0.003 0.000 1.104 2 F CA 0.764 58.729 58.000 -0.058 0.000 1.296 2 F CB 0.397 39.356 39.000 -0.067 0.000 1.085 2 F HN -0.065 nan 8.300 nan 0.000 0.584 3 K N 5.680 125.455 120.400 -1.041 0.000 2.468 3 K HA 0.307 4.627 4.320 0.000 0.000 0.252 3 K C -0.752 175.323 176.600 -0.876 0.000 0.932 3 K CA -1.151 54.699 56.287 -0.728 0.000 0.794 3 K CB 2.336 34.669 32.500 -0.277 0.000 1.241 3 K HN 0.542 nan 8.250 nan 0.000 0.428 4 K N 1.151 121.251 120.400 -0.500 0.000 2.336 4 K HA -0.005 4.316 4.320 0.000 0.000 0.262 4 K C -0.418 176.190 176.600 0.012 0.000 0.992 4 K CA 0.079 56.294 56.287 -0.120 0.000 0.927 4 K CB 0.246 32.769 32.500 0.039 0.000 0.956 4 K HN 0.425 nan 8.250 nan 0.000 0.495 5 Y N 0.811 121.094 120.300 -0.029 0.000 2.320 5 Y HA 0.076 4.627 4.550 0.002 0.000 0.324 5 Y C 0.032 175.906 175.900 -0.043 0.000 1.190 5 Y CA -0.771 57.187 58.100 -0.238 0.000 1.215 5 Y CB 0.853 39.179 38.460 -0.224 0.000 1.221 5 Y HN 0.655 nan 8.280 nan 0.000 0.486 6 S N 3.058 118.230 115.700 -0.880 0.000 2.560 6 S HA 0.300 4.770 4.470 0.000 0.000 0.284 6 S C -0.123 174.140 174.600 -0.563 0.000 1.327 6 S CA -0.397 57.450 58.200 -0.588 0.000 1.055 6 S CB 0.138 62.975 63.200 -0.606 0.000 0.868 6 S HN 0.791 nan 8.310 nan 0.000 0.506 7 S N 3.254 118.801 115.700 -0.255 0.000 2.585 7 S HA 0.634 5.104 4.470 0.000 0.000 0.277 7 S C -0.174 174.300 174.600 -0.209 0.000 1.241 7 S CA -1.040 57.062 58.200 -0.163 0.000 1.041 7 S CB 0.151 63.298 63.200 -0.089 0.000 0.987 7 S HN 0.698 nan 8.310 nan 0.000 0.512 8 L N 1.320 122.438 121.223 -0.175 0.000 2.334 8 L HA 0.627 4.967 4.340 0.000 0.000 0.270 8 L C 0.211 176.927 176.870 -0.256 0.000 1.018 8 L CA -0.986 53.731 54.840 -0.204 0.000 0.811 8 L CB 1.012 42.976 42.059 -0.158 0.000 1.271 8 L HN 0.598 nan 8.230 nan 0.000 0.443 9 E N 1.182 121.183 120.200 -0.331 0.000 2.191 9 E HA 0.310 4.661 4.350 0.000 0.000 0.274 9 E C -0.982 175.402 176.600 -0.359 0.000 0.948 9 E CA -0.741 55.374 56.400 -0.476 0.000 0.802 9 E CB 1.614 30.716 29.700 -0.996 0.000 1.137 9 E HN 0.412 nan 8.360 nan 0.000 0.397 10 N N 1.125 119.541 118.700 -0.473 0.000 2.518 10 N HA -0.032 4.709 4.740 0.000 0.000 0.266 10 N C 1.088 176.259 175.510 -0.564 0.000 1.196 10 N CA 0.162 52.827 53.050 -0.642 0.000 0.947 10 N CB 0.662 38.370 38.487 -1.299 0.000 1.098 10 N HN 0.575 nan 8.380 nan 0.000 0.450 11 H N 1.668 120.502 119.070 -0.393 0.000 2.491 11 H HA -0.149 4.408 4.556 0.001 0.000 0.290 11 H C 1.384 176.658 175.328 -0.089 0.000 1.050 11 H CA 1.549 57.489 56.048 -0.179 0.000 1.309 11 H CB -0.310 29.356 29.762 -0.160 0.000 1.392 11 H HN 0.734 nan 8.280 nan 0.000 0.554 12 Y N 0.089 119.974 120.300 -0.692 0.000 2.516 12 Y HA 0.097 4.647 4.550 -0.000 0.000 0.291 12 Y C 0.649 176.463 175.900 -0.144 0.000 1.131 12 Y CA -0.363 57.464 58.100 -0.455 0.000 1.281 12 Y CB -1.207 36.982 38.460 -0.452 0.000 1.013 12 Y HN 0.282 nan 8.280 nan 0.000 0.554 13 N N 1.717 120.346 118.700 -0.119 0.000 2.484 13 N HA -0.081 4.659 4.740 0.000 0.000 0.295 13 N C 1.405 176.999 175.510 0.140 0.000 1.240 13 N CA 0.317 53.407 53.050 0.066 0.000 1.085 13 N CB 0.191 38.633 38.487 -0.075 0.000 1.465 13 N HN 0.430 nan 8.380 nan 0.000 0.496 14 S N 3.669 119.456 115.700 0.145 0.000 2.369 14 S HA -0.230 4.240 4.470 0.000 0.000 0.225 14 S C 1.681 176.364 174.600 0.138 0.000 1.043 14 S CA 1.474 59.753 58.200 0.131 0.000 1.074 14 S CB -0.007 63.249 63.200 0.095 0.000 0.962 14 S HN 0.557 nan 8.310 nan 0.000 0.433 15 K N 0.504 120.980 120.400 0.127 0.000 2.059 15 K HA -0.064 4.257 4.320 0.000 0.000 0.212 15 K C 1.684 178.370 176.600 0.143 0.000 1.050 15 K CA 1.750 58.107 56.287 0.116 0.000 0.927 15 K CB -0.981 31.582 32.500 0.106 0.000 0.714 15 K HN 0.489 nan 8.250 nan 0.000 0.447 16 F N 1.085 121.050 119.950 0.025 0.000 2.046 16 F HA -0.167 4.359 4.527 -0.002 0.000 0.297 16 F C 1.857 177.667 175.800 0.018 0.000 1.123 16 F CA 1.519 59.522 58.000 0.006 0.000 1.199 16 F CB -0.353 38.633 39.000 -0.023 0.000 0.972 16 F HN -0.078 nan 8.300 nan 0.000 0.474 17 I N -0.062 120.575 120.570 0.112 0.000 2.264 17 I HA -0.295 3.875 4.170 0.000 0.000 0.248 17 I C 2.424 178.618 176.117 0.129 0.000 1.111 17 I CA 1.814 63.143 61.300 0.049 0.000 1.382 17 I CB -0.697 37.457 38.000 0.258 0.000 1.060 17 I HN 0.279 nan 8.210 nan 0.000 0.418 18 E N 1.279 121.584 120.200 0.175 0.000 2.110 18 E HA -0.271 4.079 4.350 0.000 0.000 0.193 18 E C 2.209 178.858 176.600 0.082 0.000 0.988 18 E CA 1.161 57.669 56.400 0.179 0.000 0.804 18 E CB 0.094 29.846 29.700 0.086 0.000 0.745 18 E HN 0.313 nan 8.360 nan 0.000 0.458 19 K N 0.336 120.715 120.400 -0.034 0.000 2.026 19 K HA -0.130 4.190 4.320 0.000 0.000 0.208 19 K C 2.162 178.642 176.600 -0.200 0.000 1.048 19 K CA 1.036 57.253 56.287 -0.117 0.000 0.929 19 K CB -0.048 32.344 32.500 -0.179 0.000 0.713 19 K HN 0.150 nan 8.250 nan 0.000 0.439 20 L N -0.103 120.909 121.223 -0.350 0.000 2.083 20 L HA -0.209 4.131 4.340 0.000 0.000 0.209 20 L C 2.227 178.895 176.870 -0.337 0.000 1.083 20 L CA 1.333 55.916 54.840 -0.429 0.000 0.752 20 L CB -0.551 41.142 42.059 -0.611 0.000 0.899 20 L HN 0.246 nan 8.230 nan 0.000 0.433 21 Y N 0.406 120.587 120.300 -0.197 0.000 2.133 21 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 21 Y C 3.123 178.965 175.900 -0.096 0.000 1.134 21 Y CA 1.660 59.681 58.100 -0.132 0.000 1.133 21 Y CB -0.462 37.949 38.460 -0.082 0.000 0.987 21 Y HN 0.243 nan 8.280 nan 0.000 0.502 22 S N 0.242 115.993 115.700 0.084 0.000 2.359 22 S HA -0.226 4.245 4.470 0.000 0.000 0.223 22 S C 1.739 176.334 174.600 -0.009 0.000 1.039 22 S CA 1.604 59.821 58.200 0.028 0.000 1.042 22 S CB -1.016 62.190 63.200 0.010 0.000 0.915 22 S HN 0.264 nan 8.310 nan 0.000 0.439 23 L N 2.093 123.287 121.223 -0.049 0.000 2.549 23 L HA 0.253 4.593 4.340 0.000 0.000 0.229 23 L C 1.768 178.604 176.870 -0.057 0.000 1.158 23 L CA 0.903 55.707 54.840 -0.059 0.000 0.842 23 L CB -1.528 40.476 42.059 -0.092 0.000 0.952 23 L HN 0.676 nan 8.230 nan 0.000 0.452 24 G N -0.285 108.480 108.800 -0.058 0.000 2.272 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 24 G C 0.202 175.056 174.900 -0.077 0.000 1.067 24 G CA 0.092 45.162 45.100 -0.050 0.000 0.902 24 G HN 0.189 nan 8.290 nan 0.000 0.500 25 L N 0.205 121.343 121.223 -0.143 0.000 3.062 25 L HA 0.431 4.771 4.340 0.000 0.000 0.255 25 L C 1.767 178.549 176.870 -0.148 0.000 1.274 25 L CA 1.092 55.855 54.840 -0.128 0.000 1.047 25 L CB 0.576 42.539 42.059 -0.160 0.000 1.402 25 L HN 0.318 nan 8.230 nan 0.000 0.550 26 T N -1.870 112.540 114.554 -0.239 0.000 2.990 26 T HA 0.287 4.638 4.350 0.000 0.000 0.249 26 T C 1.037 175.682 174.700 -0.091 0.000 1.039 26 T CA 0.517 62.336 62.100 -0.468 0.000 1.036 26 T CB 0.193 68.594 68.868 -0.779 0.000 0.994 26 T HN 0.398 nan 8.240 nan 0.000 0.489 27 G N -0.293 108.545 108.800 0.063 0.000 2.588 27 G HA2 0.528 4.489 3.960 0.000 0.000 0.278 27 G HA3 0.528 4.489 3.960 0.000 0.000 0.278 27 G C 0.419 175.507 174.900 0.312 0.000 1.307 27 G CA 0.175 45.371 45.100 0.160 0.000 1.016 27 G HN 0.879 nan 8.290 nan 0.000 0.503 28 G N -1.214 107.737 108.800 0.252 0.000 2.710 28 G HA2 0.103 4.064 3.960 0.000 0.000 0.668 28 G HA3 0.103 4.064 3.960 0.000 0.000 0.668 28 G C -0.485 174.633 174.900 0.363 0.000 1.320 28 G CA 0.134 45.382 45.100 0.246 0.000 0.860 28 G HN 0.852 nan 8.290 nan 0.000 0.538 29 E N -0.467 119.901 120.200 0.280 0.000 2.229 29 E HA 0.592 4.942 4.350 0.000 0.000 0.283 29 E C -0.485 176.239 176.600 0.206 0.000 1.030 29 E CA -0.264 56.308 56.400 0.287 0.000 0.836 29 E CB 0.363 30.225 29.700 0.271 0.000 1.068 29 E HN 0.477 nan 8.360 nan 0.000 0.401 30 W N 2.799 124.129 121.300 0.050 0.000 2.671 30 W HA 0.658 5.318 4.660 -0.001 0.000 0.360 30 W C -0.737 175.768 176.519 -0.024 0.000 1.128 30 W CA -0.775 56.583 57.345 0.021 0.000 1.184 30 W CB 1.227 30.749 29.460 0.103 0.000 1.415 30 W HN 0.279 nan 8.180 nan 0.000 0.604 31 V N 1.334 121.361 119.914 0.188 0.000 2.888 31 V HA 0.872 4.992 4.120 0.000 0.000 0.309 31 V C -1.357 174.797 176.094 0.100 0.000 1.114 31 V CA -0.976 61.364 62.300 0.067 0.000 0.940 31 V CB 1.543 33.321 31.823 -0.075 0.000 1.021 31 V HN 0.706 nan 8.190 nan 0.000 0.426 32 A N 6.615 129.465 122.820 0.049 0.000 2.342 32 A HA 0.984 5.304 4.320 0.000 0.000 0.323 32 A C -0.485 177.104 177.584 0.008 0.000 1.125 32 A CA -0.774 51.285 52.037 0.036 0.000 0.785 32 A CB 1.318 20.247 19.000 -0.119 0.000 1.221 32 A HN 0.889 nan 8.150 nan 0.000 0.463 33 R N 1.146 121.671 120.500 0.042 0.000 2.651 33 R HA 0.362 4.702 4.340 0.000 0.000 0.278 33 R C -0.383 175.929 176.300 0.019 0.000 1.010 33 R CA -0.738 55.369 56.100 0.013 0.000 0.896 33 R CB 2.334 32.641 30.300 0.011 0.000 1.211 33 R HN 0.946 nan 8.270 nan 0.000 0.456 37 H N 4.384 123.446 119.070 -0.015 0.000 2.882 37 H HA 0.656 5.212 4.556 0.000 0.000 0.258 37 H C 0.315 175.725 175.328 0.136 0.000 1.579 37 H CA 0.620 56.742 56.048 0.123 0.000 1.340 37 H CB 0.333 30.276 29.762 0.301 0.000 1.645 37 H HN 0.807 nan 8.280 nan 0.000 0.541 38 G N 1.157 109.872 108.800 -0.142 0.000 3.244 38 G HA2 0.319 4.279 3.960 0.000 0.000 0.197 38 G HA3 0.319 4.279 3.960 0.000 0.000 0.197 38 G C -0.654 174.125 174.900 -0.201 0.000 1.531 38 G CA 0.086 45.052 45.100 -0.223 0.000 0.747 38 G HN 0.517 nan 8.290 nan 0.000 0.763 39 T N 0.130 114.669 114.554 -0.025 0.000 3.012 39 T HA 0.357 4.707 4.350 0.000 0.000 0.330 39 T C -1.421 173.519 174.700 0.399 0.000 1.321 39 T CA -0.655 61.541 62.100 0.161 0.000 1.067 39 T CB 1.422 70.368 68.868 0.129 0.000 1.235 39 T HN 0.434 nan 8.240 nan 0.000 0.479 40 N N 2.989 121.948 118.700 0.431 0.000 2.412 40 N HA 0.228 4.968 4.740 0.000 0.000 0.254 40 N C -1.242 174.635 175.510 0.611 0.000 1.232 40 N CA 0.606 53.948 53.050 0.486 0.000 0.880 40 N CB 0.159 38.888 38.487 0.403 0.000 1.076 40 N HN 0.546 nan 8.380 nan 0.000 0.458 41 F N 1.668 121.842 119.950 0.372 0.000 2.615 41 F HA 0.339 4.866 4.527 0.001 0.000 0.312 41 F C -0.961 174.894 175.800 0.092 0.000 1.119 41 F CA -0.542 57.599 58.000 0.235 0.000 0.979 41 F CB 1.244 40.386 39.000 0.238 0.000 1.266 41 F HN 0.431 nan 8.300 nan 0.000 0.444 42 S N 5.300 120.459 115.700 -0.902 0.000 2.569 42 S HA 0.823 5.294 4.470 0.000 0.000 0.280 42 S C -1.736 172.262 174.600 -1.004 0.000 1.111 42 S CA -0.895 56.807 58.200 -0.831 0.000 0.887 42 S CB 2.034 64.677 63.200 -0.929 0.000 1.095 42 S HN 0.704 nan 8.310 nan 0.000 0.476 43 L N 2.233 123.054 121.223 -0.668 0.000 2.295 43 L HA 0.503 4.843 4.340 0.000 0.000 0.281 43 L C -0.764 175.913 176.870 -0.322 0.000 1.018 43 L CA -0.597 53.970 54.840 -0.455 0.000 0.841 43 L CB 1.030 42.922 42.059 -0.279 0.000 1.218 43 L HN 0.657 nan 8.230 nan 0.000 0.424 44 I N 5.003 125.416 120.570 -0.262 0.000 2.311 44 I HA 0.128 4.298 4.170 0.000 0.000 0.297 44 I C -0.072 175.992 176.117 -0.089 0.000 1.131 44 I CA -0.238 60.962 61.300 -0.166 0.000 1.289 44 I CB 0.240 38.173 38.000 -0.111 0.000 1.446 44 I HN 0.371 nan 8.210 nan 0.000 0.524 45 I N 6.433 126.977 120.570 -0.044 0.000 2.322 45 I HA 0.267 4.438 4.170 0.000 0.000 0.292 45 I C 0.545 176.683 176.117 0.034 0.000 1.060 45 I CA 0.011 61.324 61.300 0.022 0.000 1.309 45 I CB 0.021 38.074 38.000 0.089 0.000 1.415 45 I HN 0.592 nan 8.210 nan 0.000 0.492 46 E N 5.095 125.303 120.200 0.013 0.000 2.263 46 E HA 0.438 4.788 4.350 0.000 0.000 0.264 46 E C 0.636 177.247 176.600 0.018 0.000 0.923 46 E CA -0.808 55.594 56.400 0.004 0.000 0.802 46 E CB 1.941 31.634 29.700 -0.013 0.000 1.228 46 E HN 0.356 nan 8.360 nan 0.000 0.417 47 R N 1.015 121.524 120.500 0.014 0.000 2.117 47 R HA -0.159 4.181 4.340 0.000 0.000 0.243 47 R C 1.034 177.343 176.300 0.015 0.000 1.143 47 R CA 1.869 57.981 56.100 0.020 0.000 0.968 47 R CB -0.148 30.160 30.300 0.014 0.000 0.863 47 R HN 0.565 nan 8.270 nan 0.000 0.444 48 D N 0.312 120.716 120.400 0.008 0.000 2.369 48 D HA 0.019 4.659 4.640 0.000 0.000 0.211 48 D C 0.302 176.605 176.300 0.005 0.000 1.077 48 D CA 0.110 54.113 54.000 0.006 0.000 0.842 48 D CB 0.334 41.135 40.800 0.002 0.000 0.947 48 D HN 0.298 nan 8.370 nan 0.000 0.509 49 K N -1.530 118.873 120.400 0.005 0.000 2.672 49 K HA 0.524 4.845 4.320 0.000 0.000 0.295 49 K C -2.086 174.514 176.600 0.001 0.000 1.042 49 K CA -1.094 55.195 56.287 0.003 0.000 0.869 49 K CB 2.170 34.668 32.500 -0.003 0.000 1.541 49 K HN -0.125 nan 8.250 nan 0.000 0.396 50 V N 0.803 120.716 119.914 -0.001 0.000 2.686 50 V HA 0.595 4.715 4.120 0.000 0.000 0.306 50 V C -1.688 174.388 176.094 -0.030 0.000 1.065 50 V CA -0.034 62.260 62.300 -0.011 0.000 0.894 50 V CB 2.107 33.936 31.823 0.010 0.000 1.004 50 V HN 0.878 nan 8.190 nan 0.000 0.424 51 T N 5.869 120.381 114.554 -0.070 0.000 2.792 51 T HA 0.405 4.755 4.350 0.000 0.000 0.280 51 T C -0.415 174.173 174.700 -0.187 0.000 0.990 51 T CA -0.262 61.778 62.100 -0.100 0.000 0.960 51 T CB 0.909 69.716 68.868 -0.101 0.000 0.939 51 T HN 0.814 nan 8.240 nan 0.000 0.439 52 C N 3.488 122.676 119.300 -0.187 0.000 2.435 52 C HA 0.856 5.316 4.460 0.000 0.000 0.375 52 C C 0.901 175.603 174.990 -0.479 0.000 1.281 52 C CA -0.452 58.356 59.018 -0.351 0.000 1.963 52 C CB -1.013 26.678 27.740 -0.082 0.000 2.490 52 C HN 1.037 nan 8.230 nan 0.000 0.557 53 A N 3.664 126.075 122.820 -0.682 0.000 2.498 53 A HA 0.848 5.168 4.320 0.000 0.000 0.298 53 A C -0.614 176.651 177.584 -0.531 0.000 1.075 53 A CA -0.756 50.942 52.037 -0.565 0.000 0.714 53 A CB 1.140 19.869 19.000 -0.450 0.000 1.299 53 A HN 0.892 nan 8.150 nan 0.000 0.407 54 K N 0.071 120.203 120.400 -0.446 0.000 2.393 54 K HA 0.476 4.796 4.320 0.000 0.000 0.241 54 K C 0.867 177.445 176.600 -0.036 0.000 1.055 54 K CA -0.429 55.698 56.287 -0.267 0.000 0.951 54 K CB 0.847 32.966 32.500 -0.636 0.000 1.285 54 K HN 0.704 nan 8.250 nan 0.000 0.500 55 R N -0.478 120.111 120.500 0.148 0.000 2.211 55 R HA -0.124 4.217 4.340 0.000 0.000 0.240 55 R C 0.988 177.450 176.300 0.269 0.000 1.144 55 R CA 2.038 58.313 56.100 0.291 0.000 0.992 55 R CB -0.963 29.516 30.300 0.299 0.000 0.869 55 R HN 0.798 nan 8.270 nan 0.000 0.462 56 T N -3.174 111.409 114.554 0.049 0.000 3.122 56 T HA 0.444 4.794 4.350 0.000 0.000 0.250 56 T C 0.747 175.240 174.700 -0.344 0.000 1.067 56 T CA -0.036 62.052 62.100 -0.021 0.000 0.966 56 T CB 0.681 69.525 68.868 -0.041 0.000 1.002 56 T HN 0.632 nan 8.240 nan 0.000 0.542 57 G N 1.463 109.786 108.800 -0.796 0.000 2.353 57 G HA2 0.176 4.137 3.960 0.000 0.000 0.615 57 G HA3 0.176 4.137 3.960 0.000 0.000 0.615 57 G C -3.155 171.218 174.900 -0.879 0.000 1.280 57 G CA -1.191 42.973 45.100 -1.560 0.000 1.000 57 G HN 0.149 nan 8.290 nan 0.000 0.516 58 P HA 0.211 nan 4.420 nan 0.000 0.263 58 P C 0.220 177.296 177.300 -0.372 0.000 1.168 58 P CA 0.258 63.098 63.100 -0.433 0.000 0.759 58 P CB 0.241 31.764 31.700 -0.294 0.000 0.782 59 I N 3.936 124.285 120.570 -0.369 0.000 2.416 59 I HA 0.075 4.245 4.170 0.000 0.000 0.288 59 I C 0.760 176.771 176.117 -0.176 0.000 1.051 59 I CA -0.369 60.726 61.300 -0.342 0.000 1.375 59 I CB 0.151 37.828 38.000 -0.537 0.000 1.407 59 I HN 0.151 nan 8.210 nan 0.000 0.516 60 L N 8.616 129.768 121.223 -0.119 0.000 2.461 60 L HA 0.099 4.439 4.340 0.000 0.000 0.272 60 L C -1.233 175.649 176.870 0.019 0.000 1.197 60 L CA -1.189 53.621 54.840 -0.050 0.000 0.836 60 L CB 0.066 42.097 42.059 -0.047 0.000 1.105 60 L HN 0.409 nan 8.230 nan 0.000 0.477 61 P HA -0.248 nan 4.420 nan 0.000 0.217 61 P C 0.815 178.154 177.300 0.065 0.000 1.158 61 P CA 1.709 64.842 63.100 0.055 0.000 0.887 61 P CB 0.202 31.918 31.700 0.027 0.000 0.792 62 A N -1.295 121.551 122.820 0.043 0.000 2.307 62 A HA 0.033 4.353 4.320 0.000 0.000 0.218 62 A C 0.899 178.517 177.584 0.056 0.000 1.228 62 A CA -0.070 51.992 52.037 0.042 0.000 0.857 62 A CB -0.871 18.143 19.000 0.022 0.000 0.897 62 A HN 0.155 nan 8.150 nan 0.000 0.495 63 E N 0.969 121.214 120.200 0.075 0.000 2.289 63 E HA 0.240 4.590 4.350 0.000 0.000 0.278 63 E C -1.137 175.570 176.600 0.178 0.000 1.032 63 E CA -0.519 55.933 56.400 0.088 0.000 0.854 63 E CB 0.523 30.244 29.700 0.035 0.000 1.046 63 E HN 0.305 nan 8.360 nan 0.000 0.409 64 D N 3.908 124.398 120.400 0.149 0.000 2.274 64 D HA 0.144 4.784 4.640 0.000 0.000 0.239 64 D C -1.633 174.812 176.300 0.241 0.000 1.104 64 D CA -0.403 53.700 54.000 0.171 0.000 0.840 64 D CB 0.374 41.213 40.800 0.065 0.000 1.100 64 D HN 0.270 nan 8.370 nan 0.000 0.477 65 F N 5.952 126.006 119.950 0.174 0.000 2.809 65 F HA 0.281 4.809 4.527 0.001 0.000 0.369 65 F C -0.586 175.431 175.800 0.361 0.000 1.225 65 F CA -1.260 56.823 58.000 0.137 0.000 1.201 65 F CB -0.223 38.889 39.000 0.187 0.000 1.527 65 F HN 0.386 nan 8.300 nan 0.000 0.565 66 F N 1.996 121.951 119.950 0.009 0.000 3.093 66 F HA -0.207 4.320 4.527 -0.000 0.000 0.283 66 F C 1.517 177.423 175.800 0.176 0.000 0.848 66 F CA 0.969 58.969 58.000 -0.000 0.000 1.059 66 F CB -1.595 37.294 39.000 -0.185 0.000 1.191 66 F HN 0.808 nan 8.300 nan 0.000 0.514 67 G N -0.553 108.409 108.800 0.271 0.000 2.272 67 G HA2 -0.380 3.580 3.960 0.000 0.000 0.280 67 G HA3 -0.380 3.580 3.960 0.000 0.000 0.280 67 G C 0.589 175.549 174.900 0.100 0.000 1.067 67 G CA 0.351 45.529 45.100 0.130 0.000 0.902 67 G HN 1.157 nan 8.290 nan 0.000 0.500 68 Y N -1.565 118.776 120.300 0.068 0.000 2.556 68 Y HA 0.083 4.634 4.550 0.001 0.000 0.290 68 Y C 2.007 177.743 175.900 -0.273 0.000 1.149 68 Y CA 1.213 59.071 58.100 -0.403 0.000 1.329 68 Y CB -0.243 38.006 38.460 -0.353 0.000 0.975 68 Y HN 0.395 nan 8.280 nan 0.000 0.561 69 E N 1.329 121.097 120.200 -0.719 0.000 2.130 69 E HA -0.245 4.105 4.350 0.000 0.000 0.196 69 E C 2.077 178.567 176.600 -0.183 0.000 0.998 69 E CA 1.746 57.862 56.400 -0.473 0.000 0.806 69 E CB -0.492 28.975 29.700 -0.388 0.000 0.738 69 E HN 0.732 nan 8.360 nan 0.000 0.459 70 I N 0.036 120.537 120.570 -0.116 0.000 2.423 70 I HA -0.244 3.926 4.170 0.000 0.000 0.254 70 I C 1.193 177.321 176.117 0.019 0.000 1.151 70 I CA 0.733 62.024 61.300 -0.015 0.000 1.421 70 I CB 0.040 38.084 38.000 0.074 0.000 1.079 70 I HN 0.203 nan 8.210 nan 0.000 0.431 71 I N 0.006 120.547 120.570 -0.050 0.000 2.353 71 I HA -0.224 3.946 4.170 0.000 0.000 0.248 71 I C 2.395 178.630 176.117 0.197 0.000 1.119 71 I CA 1.102 62.451 61.300 0.082 0.000 1.417 71 I CB -1.197 36.642 38.000 -0.268 0.000 1.078 71 I HN 0.275 nan 8.210 nan 0.000 0.421 72 L N 1.090 122.366 121.223 0.088 0.000 2.017 72 L HA -0.179 4.161 4.340 0.000 0.000 0.208 72 L C 2.589 179.501 176.870 0.071 0.000 1.073 72 L CA 1.832 56.737 54.840 0.109 0.000 0.745 72 L CB -0.802 41.303 42.059 0.077 0.000 0.894 72 L HN 0.169 nan 8.230 nan 0.000 0.432 73 K N -0.534 119.877 120.400 0.019 0.000 2.026 73 K HA -0.187 4.133 4.320 0.000 0.000 0.208 73 K C 1.767 178.336 176.600 -0.052 0.000 1.048 73 K CA 2.031 58.308 56.287 -0.016 0.000 0.929 73 K CB -0.167 32.315 32.500 -0.030 0.000 0.713 73 K HN 0.511 nan 8.250 nan 0.000 0.439 74 N N -1.166 117.490 118.700 -0.074 0.000 2.409 74 N HA -0.097 4.643 4.740 0.000 0.000 0.179 74 N C 0.386 175.562 175.510 -0.556 0.000 1.032 74 N CA 0.608 53.483 53.050 -0.291 0.000 0.898 74 N CB 0.181 38.468 38.487 -0.333 0.000 0.971 74 N HN 0.201 nan 8.380 nan 0.000 0.441 75 Y N -0.212 120.091 120.300 0.005 0.000 2.660 75 Y HA 0.422 4.972 4.550 0.001 0.000 0.254 75 Y C 1.614 177.505 175.900 -0.014 0.000 1.176 75 Y CA -0.625 57.465 58.100 -0.016 0.000 1.195 75 Y CB 0.171 38.682 38.460 0.085 0.000 1.190 75 Y HN -0.007 nan 8.280 nan 0.000 0.535 76 A N 0.367 123.218 122.820 0.052 0.000 1.873 76 A HA -0.244 4.076 4.320 0.000 0.000 0.218 76 A C 1.987 179.585 177.584 0.023 0.000 1.193 76 A CA 2.463 54.525 52.037 0.041 0.000 0.629 76 A CB -0.473 18.532 19.000 0.007 0.000 0.826 76 A HN 0.370 nan 8.150 nan 0.000 0.447 77 D N -0.414 119.976 120.400 -0.017 0.000 2.178 77 D HA -0.065 4.575 4.640 0.000 0.000 0.202 77 D C 2.262 178.554 176.300 -0.014 0.000 0.974 77 D CA 1.415 55.403 54.000 -0.020 0.000 0.841 77 D CB -0.180 40.594 40.800 -0.045 0.000 0.953 77 D HN 0.417 nan 8.370 nan 0.000 0.478 78 S N 0.696 116.368 115.700 -0.046 0.000 2.356 78 S HA -0.090 4.381 4.470 0.000 0.000 0.223 78 S C 2.238 176.839 174.600 0.002 0.000 1.032 78 S CA 0.495 58.628 58.200 -0.112 0.000 1.005 78 S CB -0.099 62.795 63.200 -0.510 0.000 0.867 78 S HN 0.240 nan 8.310 nan 0.000 0.449 79 I N 1.402 122.028 120.570 0.094 0.000 2.127 79 I HA -0.225 3.946 4.170 0.000 0.000 0.241 79 I C 2.506 178.642 176.117 0.032 0.000 1.075 79 I CA 1.318 62.693 61.300 0.125 0.000 1.334 79 I CB -0.276 37.811 38.000 0.145 0.000 1.040 79 I HN 0.179 nan 8.210 nan 0.000 0.405 80 K N 1.611 122.028 120.400 0.029 0.000 2.147 80 K HA -0.123 4.198 4.320 0.000 0.000 0.205 80 K C 1.963 178.568 176.600 0.008 0.000 1.049 80 K CA 1.659 57.957 56.287 0.017 0.000 0.936 80 K CB -0.351 32.160 32.500 0.019 0.000 0.722 80 K HN 0.306 nan 8.250 nan 0.000 0.446 81 A N -0.061 122.769 122.820 0.017 0.000 1.930 81 A HA -0.064 4.256 4.320 0.000 0.000 0.217 81 A C 2.257 179.804 177.584 -0.062 0.000 1.175 81 A CA 1.641 53.725 52.037 0.078 0.000 0.627 81 A CB -0.577 18.560 19.000 0.228 0.000 0.815 81 A HN 0.124 nan 8.150 nan 0.000 0.443 82 V N -0.037 119.650 119.914 -0.378 0.000 2.358 82 V HA -0.292 3.828 4.120 0.000 0.000 0.246 82 V C 2.570 178.547 176.094 -0.196 0.000 1.047 82 V CA 2.116 63.986 62.300 -0.717 0.000 1.035 82 V CB -0.926 30.539 31.823 -0.598 0.000 0.658 82 V HN 0.632 nan 8.190 nan 0.000 0.452 83 Q N -0.385 119.378 119.800 -0.062 0.000 2.181 83 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 83 Q C 1.862 177.884 176.000 0.036 0.000 0.980 83 Q CA 1.580 57.395 55.803 0.020 0.000 0.862 83 Q CB -0.258 28.493 28.738 0.022 0.000 0.905 83 Q HN 0.593 nan 8.270 nan 0.000 0.429 84 D N 0.507 120.927 120.400 0.032 0.000 2.310 84 D HA -0.098 4.542 4.640 0.000 0.000 0.212 84 D C 1.591 177.937 176.300 0.077 0.000 0.965 84 D CA 0.799 54.831 54.000 0.054 0.000 0.879 84 D CB 0.076 40.912 40.800 0.060 0.000 0.921 84 D HN 0.500 nan 8.370 nan 0.000 0.510 85 I N -4.091 116.538 120.570 0.098 0.000 4.018 85 I HA 0.192 4.362 4.170 0.000 0.000 0.337 85 I C 1.686 177.891 176.117 0.147 0.000 1.327 85 I CA -0.072 61.308 61.300 0.133 0.000 1.100 85 I CB 0.032 38.147 38.000 0.192 0.000 1.025 85 I HN -0.238 nan 8.210 nan 0.000 0.396 86 M N 1.108 120.791 119.600 0.138 0.000 2.132 86 M HA -0.084 4.396 4.480 0.000 0.000 0.263 86 M C 2.008 178.347 176.300 0.065 0.000 1.065 86 M CA 1.853 57.226 55.300 0.121 0.000 1.122 86 M CB -0.368 32.293 32.600 0.102 0.000 1.365 86 M HN 0.262 nan 8.290 nan 0.000 0.411 87 E N -0.382 119.850 120.200 0.053 0.000 2.160 87 E HA -0.160 4.191 4.350 0.000 0.000 0.195 87 E C 1.807 178.430 176.600 0.039 0.000 0.991 87 E CA 1.529 57.951 56.400 0.036 0.000 0.810 87 E CB 0.024 29.743 29.700 0.032 0.000 0.742 87 E HN 0.466 nan 8.360 nan 0.000 0.466 88 T N -0.258 114.329 114.554 0.055 0.000 2.976 88 T HA -0.075 4.275 4.350 0.000 0.000 0.257 88 T C 1.914 176.653 174.700 0.064 0.000 1.051 88 T CA 1.089 63.223 62.100 0.055 0.000 1.141 88 T CB 0.021 68.926 68.868 0.062 0.000 0.881 88 T HN 0.183 nan 8.240 nan 0.000 0.461 89 S N 1.289 117.041 115.700 0.086 0.000 2.607 89 S HA 0.409 4.879 4.470 0.000 0.000 0.224 89 S C 1.491 176.124 174.600 0.055 0.000 0.969 89 S CA 0.594 58.852 58.200 0.097 0.000 0.927 89 S CB -0.524 62.776 63.200 0.168 0.000 0.772 89 S HN 0.667 nan 8.310 nan 0.000 0.533 90 A N -0.545 122.294 122.820 0.033 0.000 2.832 90 A HA -0.105 4.215 4.320 0.000 0.000 0.280 90 A C 0.272 177.839 177.584 -0.028 0.000 1.464 90 A CA 0.810 52.850 52.037 0.005 0.000 0.804 90 A CB -2.486 16.519 19.000 0.009 0.000 1.020 90 A HN 0.712 nan 8.150 nan 0.000 0.563 91 V N -0.224 119.659 119.914 -0.052 0.000 2.547 91 V HA 0.479 4.599 4.120 0.000 0.000 0.299 91 V C 1.442 177.449 176.094 -0.143 0.000 1.040 91 V CA 0.145 62.351 62.300 -0.157 0.000 0.913 91 V CB 1.745 33.366 31.823 -0.336 0.000 0.992 91 V HN 1.166 nan 8.190 nan 0.000 0.449 92 V N 0.613 120.432 119.914 -0.159 0.000 3.605 92 V HA 0.510 4.630 4.120 0.000 0.000 0.284 92 V C 0.393 176.409 176.094 -0.129 0.000 1.386 92 V CA 0.555 62.790 62.300 -0.109 0.000 1.053 92 V CB 0.592 32.368 31.823 -0.078 0.000 0.857 92 V HN 0.744 nan 8.190 nan 0.000 0.436 93 S N -0.650 114.914 115.700 -0.227 0.000 2.570 93 S HA 0.651 5.122 4.470 0.000 0.000 0.286 93 S C -1.973 172.440 174.600 -0.312 0.000 1.143 93 S CA -0.406 57.676 58.200 -0.196 0.000 0.921 93 S CB 1.315 64.437 63.200 -0.129 0.000 1.108 93 S HN 0.359 nan 8.310 nan 0.000 0.456 94 Y N 2.593 122.849 120.300 -0.073 0.000 2.326 94 Y HA 0.457 5.008 4.550 0.001 0.000 0.331 94 Y C 0.116 175.908 175.900 -0.180 0.000 0.962 94 Y CA -0.506 57.528 58.100 -0.110 0.000 1.167 94 Y CB 1.884 40.311 38.460 -0.055 0.000 1.148 94 Y HN 0.689 nan 8.280 nan 0.000 0.463 95 Q N 3.549 123.297 119.800 -0.087 0.000 2.368 95 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 95 Q C -1.601 174.186 176.000 -0.356 0.000 0.980 95 Q CA -0.649 54.990 55.803 -0.273 0.000 0.887 95 Q CB 1.017 29.564 28.738 -0.317 0.000 1.221 95 Q HN 0.550 nan 8.270 nan 0.000 0.458 96 V N 6.014 125.679 119.914 -0.415 0.000 2.353 96 V HA 0.296 4.416 4.120 0.000 0.000 0.264 96 V C -0.506 175.348 176.094 -0.400 0.000 1.049 96 V CA -0.286 61.776 62.300 -0.398 0.000 0.896 96 V CB -0.187 31.378 31.823 -0.429 0.000 1.025 96 V HN 0.634 nan 8.190 nan 0.000 0.475 97 F N 3.191 122.940 119.950 -0.334 0.000 2.394 97 F HA 0.798 5.326 4.527 0.001 0.000 0.340 97 F C 0.938 176.095 175.800 -1.071 0.000 1.105 97 F CA 0.074 57.780 58.000 -0.491 0.000 1.124 97 F CB 1.819 40.515 39.000 -0.506 0.000 1.145 97 F HN 0.608 nan 8.300 nan 0.000 0.505 98 G N 1.596 109.924 108.800 -0.786 0.000 2.606 98 G HA2 0.486 4.446 3.960 0.000 0.000 0.300 98 G HA3 0.486 4.446 3.960 0.000 0.000 0.300 98 G C -2.049 172.765 174.900 -0.143 0.000 1.360 98 G CA -0.709 43.673 45.100 -1.197 0.000 0.783 98 G HN 0.401 nan 8.290 nan 0.000 0.484 99 E N -0.415 119.869 120.200 0.140 0.000 2.145 99 E HA 0.574 4.925 4.350 0.000 0.000 0.270 99 E C -1.478 175.456 176.600 0.557 0.000 0.906 99 E CA -0.769 55.892 56.400 0.434 0.000 0.761 99 E CB 1.122 31.007 29.700 0.308 0.000 1.116 99 E HN 0.273 nan 8.360 nan 0.000 0.408 100 F N 4.514 124.693 119.950 0.382 0.000 2.413 100 F HA 0.645 5.172 4.527 0.000 0.000 0.359 100 F C -0.700 175.141 175.800 0.068 0.000 1.122 100 F CA -0.970 57.169 58.000 0.232 0.000 1.160 100 F CB 0.084 39.096 39.000 0.021 0.000 1.146 100 F HN 0.485 nan 8.300 nan 0.000 0.514 101 A N 3.732 126.528 122.820 -0.041 0.000 2.515 101 A HA 0.990 5.310 4.320 0.000 0.000 0.296 101 A C -0.270 177.224 177.584 -0.149 0.000 1.094 101 A CA -0.137 51.789 52.037 -0.184 0.000 0.718 101 A CB 1.452 20.388 19.000 -0.108 0.000 1.307 101 A HN 1.615 nan 8.150 nan 0.000 0.408 102 G N -0.608 108.110 108.800 -0.138 0.000 2.356 102 G HA2 0.437 4.397 3.960 0.000 0.000 0.288 102 G HA3 0.437 4.397 3.960 0.000 0.000 0.288 102 G C -3.532 171.247 174.900 -0.201 0.000 1.302 102 G CA -0.651 44.380 45.100 -0.115 0.000 0.887 102 G HN 0.606 nan 8.290 nan 0.000 0.521 103 P HA 0.379 nan 4.420 nan 0.000 0.263 103 P C 1.010 178.238 177.300 -0.119 0.000 1.195 103 P CA 2.151 65.117 63.100 -0.223 0.000 0.762 103 P CB 0.900 32.373 31.700 -0.379 0.000 0.799 104 G N 2.642 111.382 108.800 -0.100 0.000 2.234 104 G HA2 -0.300 3.660 3.960 0.000 0.000 0.235 104 G HA3 -0.300 3.660 3.960 0.000 0.000 0.235 104 G C 0.831 175.684 174.900 -0.079 0.000 0.997 104 G CA 0.128 45.210 45.100 -0.030 0.000 0.623 104 G HN 0.429 nan 8.290 nan 0.000 0.514 105 I N 0.716 121.085 120.570 -0.334 0.000 2.333 105 I HA 0.213 4.383 4.170 0.000 0.000 0.246 105 I C 1.517 177.369 176.117 -0.441 0.000 1.106 105 I CA 1.475 62.316 61.300 -0.764 0.000 1.411 105 I CB -0.072 37.344 38.000 -0.972 0.000 1.082 105 I HN 0.225 nan 8.210 nan 0.000 0.420 106 Q N -0.500 119.146 119.800 -0.256 0.000 2.683 106 Q HA 0.438 4.778 4.340 0.000 0.000 0.302 106 Q C -0.793 175.171 176.000 -0.061 0.000 1.042 106 Q CA -0.799 54.928 55.803 -0.127 0.000 0.773 106 Q CB 1.860 30.502 28.738 -0.160 0.000 1.508 106 Q HN 0.003 nan 8.270 nan 0.000 0.459 107 K N 1.209 121.605 120.400 -0.007 0.000 2.123 107 K HA 0.322 4.642 4.320 0.000 0.000 0.259 107 K C -0.563 175.989 176.600 -0.080 0.000 0.960 107 K CA -0.216 56.046 56.287 -0.042 0.000 0.872 107 K CB 0.603 33.090 32.500 -0.020 0.000 1.079 107 K HN 0.515 nan 8.250 nan 0.000 0.440 108 N N 0.339 118.955 118.700 -0.140 0.000 2.758 108 N HA -0.159 4.582 4.740 0.000 0.000 0.248 108 N C -0.736 174.584 175.510 -0.317 0.000 1.076 108 N CA 1.152 54.078 53.050 -0.207 0.000 0.696 108 N CB -1.711 36.666 38.487 -0.183 0.000 0.979 108 N HN 0.385 nan 8.380 nan 0.000 0.550 109 V N -3.331 116.340 119.914 -0.406 0.000 3.046 109 V HA 0.822 4.942 4.120 0.000 0.000 0.316 109 V C 0.126 175.606 176.094 -1.023 0.000 1.104 109 V CA -0.746 61.112 62.300 -0.735 0.000 1.006 109 V CB 2.738 34.246 31.823 -0.526 0.000 1.058 109 V HN 0.096 nan 8.190 nan 0.000 0.440 110 D N -0.294 119.053 120.400 -1.755 0.000 2.735 110 D HA 0.369 5.009 4.640 0.000 0.000 0.291 110 D C -0.437 175.511 176.300 -0.587 0.000 1.205 110 D CA -0.222 53.088 54.000 -1.149 0.000 0.777 110 D CB 0.177 40.296 40.800 -1.134 0.000 1.234 110 D HN 0.602 nan 8.370 nan 0.000 0.520 111 Y N 0.894 121.109 120.300 -0.141 0.000 2.468 111 Y HA 0.419 4.969 4.550 0.000 0.000 0.268 111 Y C 1.728 177.672 175.900 0.074 0.000 1.177 111 Y CA -0.119 58.005 58.100 0.039 0.000 1.265 111 Y CB 0.832 39.287 38.460 -0.008 0.000 1.103 111 Y HN 0.420 nan 8.280 nan 0.000 0.522 112 G N 0.451 109.308 108.800 0.095 0.000 2.527 112 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 112 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 112 G C -0.965 173.949 174.900 0.023 0.000 1.291 112 G CA -0.603 44.544 45.100 0.077 0.000 0.904 112 G HN 0.156 nan 8.290 nan 0.000 0.577 113 D N 1.376 121.828 120.400 0.087 0.000 2.368 113 D HA 0.295 4.935 4.640 0.000 0.000 0.240 113 D C 0.889 177.277 176.300 0.146 0.000 1.169 113 D CA 0.167 54.233 54.000 0.111 0.000 0.906 113 D CB 0.441 41.351 40.800 0.182 0.000 1.187 113 D HN 0.503 nan 8.370 nan 0.000 0.435 114 K N 1.601 122.086 120.400 0.141 0.000 2.491 114 K HA 0.004 4.324 4.320 0.000 0.000 0.279 114 K C -0.076 176.697 176.600 0.289 0.000 1.026 114 K CA 0.672 57.050 56.287 0.152 0.000 1.070 114 K CB 0.444 33.054 32.500 0.184 0.000 0.887 114 K HN 0.348 nan 8.250 nan 0.000 0.481 115 D N 1.179 121.789 120.400 0.350 0.000 2.677 115 D HA 0.341 4.981 4.640 0.000 0.000 0.298 115 D C -1.725 174.822 176.300 0.412 0.000 1.250 115 D CA -0.588 53.609 54.000 0.328 0.000 0.888 115 D CB 1.228 42.078 40.800 0.082 0.000 1.397 115 D HN 0.169 nan 8.370 nan 0.000 0.461 116 F N 2.018 121.943 119.950 -0.042 0.000 2.460 116 F HA 0.474 5.001 4.527 -0.000 0.000 0.341 116 F C -1.459 174.200 175.800 -0.236 0.000 1.130 116 F CA -0.624 57.365 58.000 -0.019 0.000 0.962 116 F CB 0.599 39.547 39.000 -0.088 0.000 1.171 116 F HN 0.113 nan 8.300 nan 0.000 0.436 117 Y N 5.650 125.791 120.300 -0.266 0.000 2.402 117 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 117 Y C -0.083 175.477 175.900 -0.567 0.000 0.960 117 Y CA -1.304 56.616 58.100 -0.300 0.000 1.228 117 Y CB 0.913 39.292 38.460 -0.134 0.000 1.120 117 Y HN 0.270 nan 8.280 nan 0.000 0.491 118 V N 5.089 124.668 119.914 -0.558 0.000 2.655 118 V HA -0.056 4.065 4.120 0.000 0.000 0.300 118 V C 0.365 176.294 176.094 -0.275 0.000 1.044 118 V CA 0.389 62.303 62.300 -0.642 0.000 1.095 118 V CB 0.065 31.586 31.823 -0.503 0.000 0.952 118 V HN 0.796 nan 8.190 nan 0.000 0.485 119 F N -0.060 119.800 119.950 -0.150 0.000 2.915 119 F HA 0.625 5.152 4.527 -0.000 0.000 0.347 119 F C -0.068 175.734 175.800 0.005 0.000 1.104 119 F CA -0.888 57.072 58.000 -0.067 0.000 1.126 119 F CB 0.340 39.301 39.000 -0.065 0.000 1.145 119 F HN 0.396 nan 8.300 nan 0.000 0.541 120 D N 0.861 121.313 120.400 0.087 0.000 2.720 120 D HA 0.516 5.156 4.640 0.000 0.000 0.239 120 D C -1.351 175.011 176.300 0.103 0.000 1.218 120 D CA -0.143 54.001 54.000 0.240 0.000 0.748 120 D CB 2.817 43.972 40.800 0.591 0.000 1.387 120 D HN 0.046 nan 8.370 nan 0.000 0.438 121 I N 1.609 122.223 120.570 0.074 0.000 2.571 121 I HA 0.344 4.514 4.170 0.000 0.000 0.289 121 I C -0.973 175.077 176.117 -0.111 0.000 1.115 121 I CA -0.735 60.525 61.300 -0.066 0.000 1.045 121 I CB 2.037 39.852 38.000 -0.308 0.000 1.238 121 I HN 0.146 nan 8.210 nan 0.000 0.424 122 I N 6.742 127.232 120.570 -0.133 0.000 2.354 122 I HA 0.410 4.580 4.170 0.000 0.000 0.292 122 I C -0.029 176.013 176.117 -0.124 0.000 0.989 122 I CA -0.536 60.611 61.300 -0.254 0.000 1.188 122 I CB 1.704 39.537 38.000 -0.277 0.000 1.342 122 I HN 0.134 nan 8.210 nan 0.000 0.457 123 V N 4.994 124.844 119.914 -0.106 0.000 2.667 123 V HA 0.667 4.787 4.120 0.000 0.000 0.308 123 V C -0.095 175.908 176.094 -0.153 0.000 1.048 123 V CA -0.510 61.703 62.300 -0.144 0.000 0.928 123 V CB 2.087 33.861 31.823 -0.081 0.000 1.004 123 V HN 0.764 nan 8.190 nan 0.000 0.444 124 T N 2.192 116.622 114.554 -0.206 0.000 2.881 124 T HA 0.507 4.857 4.350 0.000 0.000 0.291 124 T C -0.073 174.534 174.700 -0.156 0.000 0.990 124 T CA -0.543 61.466 62.100 -0.150 0.000 0.976 124 T CB 1.490 70.278 68.868 -0.133 0.000 0.970 124 T HN 0.945 nan 8.240 nan 0.000 0.438 125 T N 0.232 114.722 114.554 -0.106 0.000 2.927 125 T HA 0.428 4.778 4.350 0.000 0.000 0.281 125 T C 1.206 175.866 174.700 -0.065 0.000 0.998 125 T CA -0.832 61.216 62.100 -0.085 0.000 1.019 125 T CB 1.335 70.171 68.868 -0.053 0.000 1.061 125 T HN 0.528 nan 8.240 nan 0.000 0.518 126 E N 0.743 120.913 120.200 -0.051 0.000 2.130 126 E HA -0.154 4.196 4.350 0.000 0.000 0.196 126 E C 2.118 178.699 176.600 -0.032 0.000 0.998 126 E CA 1.571 57.948 56.400 -0.038 0.000 0.806 126 E CB -0.243 29.441 29.700 -0.027 0.000 0.738 126 E HN 0.829 nan 8.360 nan 0.000 0.459 127 S N -0.578 115.105 115.700 -0.029 0.000 2.595 127 S HA 0.067 4.538 4.470 0.000 0.000 0.235 127 S C 1.580 176.162 174.600 -0.030 0.000 0.974 127 S CA 0.455 58.641 58.200 -0.024 0.000 0.942 127 S CB 0.134 63.323 63.200 -0.018 0.000 0.766 127 S HN 0.456 nan 8.310 nan 0.000 0.536 128 G N 0.942 109.719 108.800 -0.038 0.000 2.175 128 G HA2 -0.288 3.673 3.960 0.000 0.000 0.244 128 G HA3 -0.288 3.673 3.960 0.000 0.000 0.244 128 G C -0.206 174.664 174.900 -0.049 0.000 0.982 128 G CA -0.001 45.073 45.100 -0.044 0.000 0.641 128 G HN 0.700 nan 8.290 nan 0.000 0.527 129 D N 0.237 120.610 120.400 -0.045 0.000 2.458 129 D HA 0.413 5.053 4.640 0.000 0.000 0.243 129 D C 0.237 176.503 176.300 -0.056 0.000 1.146 129 D CA 0.314 54.288 54.000 -0.043 0.000 0.877 129 D CB 0.940 41.724 40.800 -0.028 0.000 1.176 129 D HN 0.244 nan 8.370 nan 0.000 0.461 130 V N 4.002 123.882 119.914 -0.057 0.000 2.482 130 V HA 0.558 4.678 4.120 0.000 0.000 0.295 130 V C 0.125 176.197 176.094 -0.036 0.000 1.026 130 V CA -0.435 61.825 62.300 -0.068 0.000 0.856 130 V CB 1.370 33.139 31.823 -0.089 0.000 1.001 130 V HN 0.859 nan 8.190 nan 0.000 0.424 131 T N 1.468 116.017 114.554 -0.008 0.000 2.843 131 T HA 0.682 5.032 4.350 0.000 0.000 0.302 131 T C -1.274 173.495 174.700 0.114 0.000 1.232 131 T CA -0.696 61.462 62.100 0.097 0.000 1.009 131 T CB 1.636 70.573 68.868 0.114 0.000 1.254 131 T HN 0.181 nan 8.240 nan 0.000 0.504 132 Y N 0.415 120.799 120.300 0.140 0.000 2.310 132 Y HA 0.561 5.110 4.550 -0.000 0.000 0.326 132 Y C 0.703 176.663 175.900 0.099 0.000 1.151 132 Y CA -0.565 57.615 58.100 0.133 0.000 1.195 132 Y CB 1.393 39.955 38.460 0.169 0.000 1.210 132 Y HN 0.583 nan 8.280 nan 0.000 0.483 133 V N 3.609 123.643 119.914 0.200 0.000 2.775 133 V HA 0.048 4.168 4.120 0.000 0.000 0.299 133 V C -0.207 175.951 176.094 0.106 0.000 1.062 133 V CA -0.628 61.755 62.300 0.138 0.000 1.063 133 V CB 1.052 32.917 31.823 0.070 0.000 0.994 133 V HN 0.849 nan 8.190 nan 0.000 0.483 134 D N 1.698 122.143 120.400 0.074 0.000 2.358 134 D HA 0.043 4.683 4.640 0.000 0.000 0.244 134 D C 0.770 176.981 176.300 -0.148 0.000 1.163 134 D CA -0.360 53.588 54.000 -0.086 0.000 0.945 134 D CB 0.552 41.269 40.800 -0.138 0.000 1.152 134 D HN 0.556 nan 8.370 nan 0.000 0.451 135 D N -0.589 119.602 120.400 -0.349 0.000 2.149 135 D HA -0.246 4.394 4.640 0.000 0.000 0.198 135 D C 1.293 177.436 176.300 -0.260 0.000 0.990 135 D CA 1.428 55.226 54.000 -0.337 0.000 0.839 135 D CB -0.144 40.363 40.800 -0.488 0.000 0.948 135 D HN 0.569 nan 8.370 nan 0.000 0.460 136 Y N -0.816 119.429 120.300 -0.091 0.000 2.242 136 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 136 Y C 2.212 178.142 175.900 0.050 0.000 1.137 136 Y CA 0.707 58.800 58.100 -0.011 0.000 1.181 136 Y CB -0.403 38.052 38.460 -0.009 0.000 0.989 136 Y HN 0.053 nan 8.280 nan 0.000 0.527 137 M N 0.193 119.919 119.600 0.209 0.000 2.175 137 M HA -0.184 4.296 4.480 0.000 0.000 0.264 137 M C 2.207 178.632 176.300 0.209 0.000 1.063 137 M CA 1.552 56.977 55.300 0.209 0.000 1.119 137 M CB -0.468 32.252 32.600 0.200 0.000 1.377 137 M HN 0.372 nan 8.290 nan 0.000 0.415 138 M N -0.633 119.044 119.600 0.128 0.000 2.159 138 M HA -0.227 4.253 4.480 0.000 0.000 0.263 138 M C 2.027 178.443 176.300 0.194 0.000 1.063 138 M CA 2.016 57.382 55.300 0.110 0.000 1.110 138 M CB -0.305 32.310 32.600 0.026 0.000 1.374 138 M HN 0.492 nan 8.290 nan 0.000 0.411 139 E N -0.619 119.681 120.200 0.166 0.000 2.047 139 E HA -0.156 4.194 4.350 0.000 0.000 0.191 139 E C 1.777 178.495 176.600 0.197 0.000 0.987 139 E CA 1.623 58.130 56.400 0.178 0.000 0.799 139 E CB 0.021 29.815 29.700 0.156 0.000 0.752 139 E HN 0.511 nan 8.360 nan 0.000 0.449 140 S N 0.346 116.161 115.700 0.191 0.000 2.370 140 S HA -0.169 4.302 4.470 0.000 0.000 0.226 140 S C 1.535 176.221 174.600 0.144 0.000 1.033 140 S CA 1.265 59.550 58.200 0.141 0.000 1.011 140 S CB -0.481 62.801 63.200 0.136 0.000 0.852 140 S HN 0.387 nan 8.310 nan 0.000 0.457 141 F N 1.534 121.547 119.950 0.105 0.000 2.102 141 F HA -0.214 4.314 4.527 0.001 0.000 0.298 141 F C 2.412 178.363 175.800 0.253 0.000 1.105 141 F CA 1.330 59.440 58.000 0.183 0.000 1.239 141 F CB -0.403 38.712 39.000 0.193 0.000 0.991 141 F HN 0.197 nan 8.300 nan 0.000 0.474 142 C N 0.610 120.234 119.300 0.541 0.000 2.435 142 C HA -0.107 4.353 4.460 0.000 0.000 0.279 142 C C 2.369 177.518 174.990 0.266 0.000 1.321 142 C CA 0.935 60.254 59.018 0.502 0.000 1.752 142 C CB -1.416 26.564 27.740 0.399 0.000 1.959 142 C HN 0.514 nan 8.230 nan 0.000 0.500 143 N N 0.522 119.309 118.700 0.146 0.000 2.409 143 N HA -0.049 4.691 4.740 0.000 0.000 0.179 143 N C 1.662 177.125 175.510 -0.078 0.000 1.032 143 N CA 1.142 54.225 53.050 0.055 0.000 0.898 143 N CB -0.317 38.204 38.487 0.057 0.000 0.971 143 N HN 0.527 nan 8.380 nan 0.000 0.441 144 T N -0.494 113.922 114.554 -0.229 0.000 2.901 144 T HA 0.105 4.456 4.350 0.000 0.000 0.252 144 T C 1.333 175.650 174.700 -0.637 0.000 1.035 144 T CA 0.665 62.443 62.100 -0.536 0.000 1.142 144 T CB -0.200 68.104 68.868 -0.939 0.000 0.869 144 T HN 0.159 nan 8.240 nan 0.000 0.442 145 F N 1.173 121.017 119.950 -0.177 0.000 2.765 145 F HA 0.320 4.847 4.527 0.000 0.000 0.302 145 F C 0.246 175.892 175.800 -0.258 0.000 1.111 145 F CA -0.305 57.565 58.000 -0.216 0.000 1.359 145 F CB 0.022 38.870 39.000 -0.253 0.000 1.097 145 F HN -0.205 nan 8.300 nan 0.000 0.577 146 K N 0.422 120.804 120.400 -0.031 0.000 3.851 146 K HA -0.186 4.134 4.320 0.000 0.000 0.284 146 K C -1.123 175.456 176.600 -0.035 0.000 1.048 146 K CA 0.508 56.779 56.287 -0.026 0.000 0.862 146 K CB -2.544 29.913 32.500 -0.071 0.000 1.439 146 K HN 0.290 nan 8.250 nan 0.000 0.446 147 F N 0.540 120.637 119.950 0.245 0.000 2.538 147 F HA 0.411 4.939 4.527 0.001 0.000 0.325 147 F C 1.323 177.224 175.800 0.167 0.000 1.066 147 F CA -0.897 57.230 58.000 0.212 0.000 0.946 147 F CB 1.572 40.665 39.000 0.155 0.000 1.199 147 F HN -0.131 nan 8.300 nan 0.000 0.473 148 K N 1.982 122.570 120.400 0.312 0.000 2.107 148 K HA 0.646 4.967 4.320 0.000 0.000 0.251 148 K C -0.771 175.928 176.600 0.165 0.000 1.012 148 K CA -0.462 55.983 56.287 0.263 0.000 0.920 148 K CB 1.061 33.621 32.500 0.100 0.000 1.033 148 K HN 0.569 nan 8.250 nan 0.000 0.478 149 M N 0.567 120.294 119.600 0.212 0.000 2.658 149 M HA 0.369 4.849 4.480 0.000 0.000 0.295 149 M C -0.903 175.401 176.300 0.007 0.000 1.248 149 M CA -1.089 54.258 55.300 0.077 0.000 0.843 149 M CB 2.091 34.749 32.600 0.097 0.000 1.749 149 M HN 0.568 nan 8.290 nan 0.000 0.464 150 A N 1.939 124.768 122.820 0.014 0.000 2.444 150 A HA 0.497 4.818 4.320 0.000 0.000 0.273 150 A C -2.428 175.062 177.584 -0.157 0.000 1.136 150 A CA -1.171 50.829 52.037 -0.062 0.000 0.799 150 A CB -1.103 17.921 19.000 0.041 0.000 1.081 150 A HN 0.390 nan 8.150 nan 0.000 0.509 151 P HA -0.034 nan 4.420 nan 0.000 0.261 151 P C -0.258 177.036 177.300 -0.011 0.000 1.158 151 P CA 0.193 63.114 63.100 -0.299 0.000 0.758 151 P CB 0.223 31.625 31.700 -0.497 0.000 0.763 152 L N 5.047 126.365 121.223 0.158 0.000 2.361 152 L HA 0.098 4.438 4.340 0.000 0.000 0.278 152 L C 0.450 177.428 176.870 0.181 0.000 1.113 152 L CA 0.560 55.487 54.840 0.146 0.000 0.849 152 L CB -0.101 42.042 42.059 0.141 0.000 1.155 152 L HN 0.360 nan 8.230 nan 0.000 0.452 153 L N 5.220 126.480 121.223 0.063 0.000 2.640 153 L HA 0.527 4.867 4.340 0.000 0.000 0.230 153 L C 0.779 177.631 176.870 -0.030 0.000 1.123 153 L CA 0.252 55.100 54.840 0.013 0.000 0.900 153 L CB -0.455 41.538 42.059 -0.109 0.000 1.146 153 L HN 0.910 nan 8.230 nan 0.000 0.484 154 G N 0.599 109.394 108.800 -0.009 0.000 2.348 154 G HA2 0.056 4.017 3.960 0.000 0.000 0.606 154 G HA3 0.056 4.017 3.960 0.000 0.000 0.606 154 G C -1.331 173.575 174.900 0.010 0.000 1.466 154 G CA -1.013 44.082 45.100 -0.009 0.000 0.950 154 G HN 0.020 nan 8.290 nan 0.000 0.657 155 R N -0.141 120.380 120.500 0.034 0.000 2.670 155 R HA 0.841 5.181 4.340 0.000 0.000 0.289 155 R C 0.484 176.838 176.300 0.089 0.000 0.965 155 R CA 0.172 56.311 56.100 0.066 0.000 0.899 155 R CB 2.136 32.483 30.300 0.078 0.000 1.173 155 R HN 1.823 nan 8.270 nan 0.000 0.456 156 G N 1.352 110.231 108.800 0.131 0.000 2.367 156 G HA2 0.038 3.998 3.960 0.000 0.000 0.272 156 G HA3 0.038 3.998 3.960 0.000 0.000 0.272 156 G C -1.566 173.437 174.900 0.172 0.000 1.271 156 G CA -0.942 44.235 45.100 0.128 0.000 0.893 156 G HN 0.194 nan 8.290 nan 0.000 0.485 157 K N 0.198 120.666 120.400 0.113 0.000 2.382 157 K HA 0.261 4.581 4.320 0.000 0.000 0.275 157 K C 1.018 177.611 176.600 -0.011 0.000 1.009 157 K CA -0.589 55.757 56.287 0.097 0.000 0.970 157 K CB 0.781 33.318 32.500 0.061 0.000 0.934 157 K HN 0.445 nan 8.250 nan 0.000 0.479 158 F N 3.227 122.968 119.950 -0.349 0.000 2.063 158 F HA -0.283 4.245 4.527 0.002 0.000 0.298 158 F C 1.787 177.382 175.800 -0.342 0.000 1.109 158 F CA 1.904 59.485 58.000 -0.698 0.000 1.212 158 F CB 0.140 38.426 39.000 -1.190 0.000 0.973 158 F HN 0.585 nan 8.300 nan 0.000 0.480 159 E N 0.479 120.557 120.200 -0.204 0.000 2.171 159 E HA -0.275 4.075 4.350 0.000 0.000 0.197 159 E C 2.117 178.602 176.600 -0.192 0.000 0.997 159 E CA 1.744 58.043 56.400 -0.169 0.000 0.810 159 E CB -0.602 29.102 29.700 0.007 0.000 0.738 159 E HN 0.823 nan 8.360 nan 0.000 0.467 160 E N 0.245 120.354 120.200 -0.151 0.000 2.190 160 E HA -0.053 4.298 4.350 0.000 0.000 0.191 160 E C 2.194 178.701 176.600 -0.155 0.000 0.978 160 E CA 0.310 56.640 56.400 -0.117 0.000 0.839 160 E CB -0.279 29.384 29.700 -0.061 0.000 0.787 160 E HN 0.201 nan 8.360 nan 0.000 0.473 161 L N 0.374 121.477 121.223 -0.199 0.000 2.270 161 L HA 0.042 4.383 4.340 0.000 0.000 0.210 161 L C 2.483 179.232 176.870 -0.202 0.000 1.104 161 L CA 0.100 54.827 54.840 -0.188 0.000 0.804 161 L CB -0.123 41.871 42.059 -0.109 0.000 0.937 161 L HN 0.162 nan 8.230 nan 0.000 0.450 162 I N 0.116 120.454 120.570 -0.387 0.000 2.756 162 I HA -0.211 3.959 4.170 0.000 0.000 0.262 162 I C 2.054 178.074 176.117 -0.162 0.000 1.225 162 I CA 1.508 62.586 61.300 -0.370 0.000 1.472 162 I CB -0.232 37.316 38.000 -0.752 0.000 1.094 162 I HN 0.073 nan 8.210 nan 0.000 0.454 163 K N -0.151 120.161 120.400 -0.147 0.000 2.426 163 K HA 0.162 4.482 4.320 0.000 0.000 0.193 163 K C 0.493 177.057 176.600 -0.061 0.000 1.028 163 K CA -0.053 56.179 56.287 -0.090 0.000 1.047 163 K CB 0.033 32.479 32.500 -0.089 0.000 0.821 163 K HN 0.271 nan 8.250 nan 0.000 0.513 164 L N 3.666 124.841 121.223 -0.081 0.000 2.485 164 L HA 0.044 4.385 4.340 0.000 0.000 0.275 164 L C -1.928 174.951 176.870 0.015 0.000 1.207 164 L CA -1.646 53.116 54.840 -0.129 0.000 0.855 164 L CB -0.187 41.614 42.059 -0.430 0.000 1.114 164 L HN -0.054 nan 8.230 nan 0.000 0.485 165 P HA 0.020 nan 4.420 nan 0.000 0.267 165 P C -0.543 176.841 177.300 0.140 0.000 1.209 165 P CA -0.116 63.009 63.100 0.043 0.000 0.763 165 P CB 0.575 32.279 31.700 0.008 0.000 0.816 166 N N 1.925 120.684 118.700 0.098 0.000 2.459 166 N HA -0.105 4.636 4.740 0.000 0.000 0.181 166 N C 0.620 176.161 175.510 0.052 0.000 1.046 166 N CA 1.027 54.109 53.050 0.052 0.000 0.904 166 N CB -0.287 38.112 38.487 -0.146 0.000 0.964 166 N HN 0.550 nan 8.380 nan 0.000 0.444 167 D N 0.590 121.020 120.400 0.051 0.000 2.643 167 D HA 0.012 4.652 4.640 0.000 0.000 0.244 167 D C 0.465 176.787 176.300 0.036 0.000 1.257 167 D CA -0.548 53.483 54.000 0.052 0.000 0.831 167 D CB -0.445 40.389 40.800 0.056 0.000 1.043 167 D HN -0.063 nan 8.370 nan 0.000 0.488 168 L N -1.161 120.080 121.223 0.030 0.000 2.492 168 L HA 0.373 4.713 4.340 0.000 0.000 0.280 168 L C -0.123 176.724 176.870 -0.040 0.000 1.240 168 L CA -0.098 54.739 54.840 -0.005 0.000 0.831 168 L CB -0.664 41.386 42.059 -0.016 0.000 1.100 168 L HN -0.247 nan 8.230 nan 0.000 0.505 169 D N 0.853 121.213 120.400 -0.068 0.000 2.389 169 D HA 0.161 4.801 4.640 0.000 0.000 0.247 169 D C 0.309 176.483 176.300 -0.209 0.000 1.128 169 D CA 0.187 54.102 54.000 -0.142 0.000 0.884 169 D CB 0.855 41.587 40.800 -0.114 0.000 1.194 169 D HN 0.761 nan 8.370 nan 0.000 0.441 170 S N 0.673 116.124 115.700 -0.415 0.000 2.563 170 S HA 0.100 4.570 4.470 0.000 0.000 0.284 170 S C 0.983 175.407 174.600 -0.293 0.000 1.331 170 S CA -0.476 57.469 58.200 -0.426 0.000 1.047 170 S CB 0.410 63.060 63.200 -0.918 0.000 0.859 170 S HN 0.346 nan 8.310 nan 0.000 0.514 171 V N 3.149 122.940 119.914 -0.205 0.000 3.346 171 V HA 0.280 4.401 4.120 0.000 0.000 0.309 171 V C 1.298 177.212 176.094 -0.301 0.000 1.457 171 V CA 0.233 62.395 62.300 -0.231 0.000 1.069 171 V CB -0.055 31.633 31.823 -0.225 0.000 0.944 171 V HN 0.602 nan 8.190 nan 0.000 0.449 172 V N 0.422 120.255 119.914 -0.135 0.000 2.332 172 V HA -0.197 3.923 4.120 0.000 0.000 0.248 172 V C 2.882 179.054 176.094 0.131 0.000 1.055 172 V CA 2.480 64.769 62.300 -0.018 0.000 1.038 172 V CB -0.633 31.257 31.823 0.110 0.000 0.651 172 V HN 0.557 nan 8.190 nan 0.000 0.450 173 Q N -0.533 119.357 119.800 0.149 0.000 2.230 173 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 173 Q C 1.966 178.043 176.000 0.129 0.000 0.963 173 Q CA 1.356 57.268 55.803 0.181 0.000 0.866 173 Q CB -0.312 28.547 28.738 0.201 0.000 0.931 173 Q HN 0.660 nan 8.270 nan 0.000 0.452 174 D N -0.532 119.865 120.400 -0.005 0.000 2.144 174 D HA -0.139 4.501 4.640 0.000 0.000 0.200 174 D C 1.613 177.863 176.300 -0.083 0.000 0.978 174 D CA 0.738 54.726 54.000 -0.020 0.000 0.833 174 D CB -0.224 40.526 40.800 -0.082 0.000 0.961 174 D HN 0.264 nan 8.370 nan 0.000 0.470 175 Y N 1.408 121.384 120.300 -0.540 0.000 2.163 175 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 175 Y C 1.788 177.716 175.900 0.046 0.000 1.136 175 Y CA 1.316 59.160 58.100 -0.426 0.000 1.147 175 Y CB -0.239 37.886 38.460 -0.558 0.000 0.987 175 Y HN -0.132 nan 8.280 nan 0.000 0.509 176 N N 0.147 118.893 118.700 0.077 0.000 2.104 176 N HA -0.228 4.512 4.740 0.000 0.000 0.190 176 N C 1.817 177.354 175.510 0.045 0.000 1.024 176 N CA 1.684 54.768 53.050 0.057 0.000 0.853 176 N CB -0.921 37.698 38.487 0.220 0.000 1.008 176 N HN 0.491 nan 8.380 nan 0.000 0.424 177 F N 1.941 121.910 119.950 0.031 0.000 2.102 177 F HA -0.157 4.370 4.527 0.000 0.000 0.298 177 F C 2.273 178.146 175.800 0.122 0.000 1.105 177 F CA 1.308 59.371 58.000 0.104 0.000 1.239 177 F CB -0.556 38.542 39.000 0.163 0.000 0.991 177 F HN -0.054 nan 8.300 nan 0.000 0.474 178 T N -0.025 114.719 114.554 0.316 0.000 2.788 178 T HA -0.161 4.190 4.350 0.000 0.000 0.268 178 T C 2.138 176.843 174.700 0.008 0.000 1.044 178 T CA 1.467 63.720 62.100 0.256 0.000 1.139 178 T CB -0.573 68.568 68.868 0.455 0.000 0.867 178 T HN 0.131 nan 8.240 nan 0.000 0.454 179 V N 2.027 121.853 119.914 -0.147 0.000 2.343 179 V HA -0.154 3.966 4.120 0.000 0.000 0.247 179 V C 2.295 178.264 176.094 -0.209 0.000 1.051 179 V CA 1.655 63.834 62.300 -0.203 0.000 1.036 179 V CB -0.480 31.166 31.823 -0.294 0.000 0.654 179 V HN 0.442 nan 8.190 nan 0.000 0.451 180 D N -1.030 119.174 120.400 -0.327 0.000 2.178 180 D HA -0.116 4.524 4.640 0.000 0.000 0.202 180 D C 1.924 177.833 176.300 -0.652 0.000 0.974 180 D CA 1.535 55.223 54.000 -0.521 0.000 0.841 180 D CB -0.033 40.331 40.800 -0.728 0.000 0.953 180 D HN 0.651 nan 8.370 nan 0.000 0.478 181 H N -0.820 118.097 119.070 -0.256 0.000 2.594 181 H HA 0.391 4.947 4.556 0.000 0.000 0.274 181 H C 1.602 176.878 175.328 -0.086 0.000 0.982 181 H CA 0.645 56.577 56.048 -0.195 0.000 1.228 181 H CB 0.495 30.083 29.762 -0.290 0.000 1.447 181 H HN 0.058 nan 8.280 nan 0.000 0.485 182 A N 0.615 123.469 122.820 0.057 0.000 2.220 182 A HA 0.516 4.836 4.320 0.000 0.000 0.211 182 A C 0.962 178.560 177.584 0.024 0.000 1.176 182 A CA 0.647 52.719 52.037 0.058 0.000 0.834 182 A CB -0.067 18.990 19.000 0.095 0.000 0.868 182 A HN 0.504 nan 8.150 nan 0.000 0.488 183 G N -1.588 107.204 108.800 -0.013 0.000 2.697 183 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 183 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 183 G C 0.124 175.018 174.900 -0.010 0.000 1.179 183 G CA -0.190 44.898 45.100 -0.021 0.000 0.765 183 G HN 0.902 nan 8.290 nan 0.000 0.649 184 L N 1.973 123.187 121.223 -0.015 0.000 2.042 184 L HA -0.018 4.322 4.340 0.000 0.000 0.210 184 L C 2.957 179.873 176.870 0.077 0.000 1.076 184 L CA 3.008 57.858 54.840 0.017 0.000 0.749 184 L CB -0.780 41.298 42.059 0.031 0.000 0.893 184 L HN 0.852 nan 8.230 nan 0.000 0.432 185 V N -0.079 119.871 119.914 0.060 0.000 2.255 185 V HA -0.308 3.812 4.120 0.000 0.000 0.247 185 V C 2.252 178.404 176.094 0.097 0.000 1.051 185 V CA 2.161 64.506 62.300 0.075 0.000 1.018 185 V CB -0.791 31.056 31.823 0.040 0.000 0.641 185 V HN 0.463 nan 8.190 nan 0.000 0.445 186 D N -0.149 120.299 120.400 0.080 0.000 2.224 186 D HA -0.017 4.623 4.640 0.000 0.000 0.205 186 D C 2.155 178.541 176.300 0.143 0.000 0.965 186 D CA 1.313 55.364 54.000 0.086 0.000 0.852 186 D CB -0.095 40.739 40.800 0.057 0.000 0.947 186 D HN 0.444 nan 8.370 nan 0.000 0.494 187 A N 1.084 124.016 122.820 0.186 0.000 1.930 187 A HA -0.158 4.162 4.320 0.000 0.000 0.217 187 A C 1.966 179.889 177.584 0.564 0.000 1.175 187 A CA 1.090 53.334 52.037 0.345 0.000 0.627 187 A CB -0.274 18.763 19.000 0.062 0.000 0.815 187 A HN 0.096 nan 8.150 nan 0.000 0.443 188 N N -0.246 118.710 118.700 0.426 0.000 2.409 188 N HA -0.040 4.700 4.740 0.000 0.000 0.179 188 N C 1.159 176.833 175.510 0.273 0.000 1.032 188 N CA 1.016 54.314 53.050 0.413 0.000 0.898 188 N CB -0.099 38.577 38.487 0.315 0.000 0.971 188 N HN 0.552 nan 8.380 nan 0.000 0.441 189 K N -0.460 120.057 120.400 0.195 0.000 2.374 189 K HA 0.144 4.464 4.320 0.000 0.000 0.196 189 K C 0.329 176.963 176.600 0.057 0.000 1.023 189 K CA -0.193 56.166 56.287 0.119 0.000 1.103 189 K CB 0.523 33.075 32.500 0.087 0.000 0.848 189 K HN 0.014 nan 8.250 nan 0.000 0.528 190 C N 1.442 120.770 119.300 0.046 0.000 2.601 190 C HA 0.288 4.748 4.460 0.000 0.000 0.409 190 C C 0.265 175.075 174.990 -0.299 0.000 1.293 190 C CA -0.668 58.231 59.018 -0.197 0.000 2.101 190 C CB -0.028 27.498 27.740 -0.357 0.000 2.639 190 C HN 0.072 nan 8.230 nan 0.000 0.592 191 V N 6.852 126.547 119.914 -0.366 0.000 2.328 191 V HA 0.310 4.430 4.120 0.000 0.000 0.278 191 V C -0.505 175.367 176.094 -0.370 0.000 1.021 191 V CA -0.260 61.898 62.300 -0.236 0.000 0.838 191 V CB 0.490 32.248 31.823 -0.107 0.000 0.999 191 V HN 0.952 nan 8.190 nan 0.000 0.447 192 W N 4.715 126.027 121.300 0.019 0.000 2.315 192 W HA 0.425 5.085 4.660 0.000 0.000 0.316 192 W C 0.784 177.287 176.519 -0.027 0.000 1.211 192 W CA -0.638 56.714 57.345 0.012 0.000 1.201 192 W CB 0.441 29.915 29.460 0.024 0.000 1.184 192 W HN 0.580 nan 8.180 nan 0.000 0.544 193 N N 1.852 120.643 118.700 0.151 0.000 2.525 193 N HA 0.467 5.208 4.740 0.000 0.000 0.271 193 N C -0.796 174.743 175.510 0.048 0.000 1.194 193 N CA -0.464 52.622 53.050 0.059 0.000 0.964 193 N CB 1.259 39.763 38.487 0.028 0.000 1.126 193 N HN 0.453 nan 8.380 nan 0.000 0.452 194 A N 1.445 124.254 122.820 -0.019 0.000 2.256 194 A HA 0.438 4.758 4.320 0.000 0.000 0.317 194 A C -0.425 177.136 177.584 -0.038 0.000 1.318 194 A CA -0.640 51.369 52.037 -0.048 0.000 0.894 194 A CB 0.258 19.179 19.000 -0.132 0.000 1.165 194 A HN 0.781 nan 8.150 nan 0.000 0.525 195 E N 1.292 121.479 120.200 -0.023 0.000 2.343 195 E HA 0.510 4.861 4.350 0.000 0.000 0.278 195 E C -0.857 175.733 176.600 -0.017 0.000 0.910 195 E CA -0.867 55.523 56.400 -0.017 0.000 0.757 195 E CB 2.242 31.936 29.700 -0.010 0.000 1.218 195 E HN 0.670 nan 8.360 nan 0.000 0.435 196 A N 2.807 125.620 122.820 -0.010 0.000 2.923 196 A HA 0.183 4.504 4.320 0.000 0.000 0.306 196 A C 0.463 178.043 177.584 -0.006 0.000 1.542 196 A CA -0.213 51.820 52.037 -0.006 0.000 1.225 196 A CB -0.225 18.777 19.000 0.004 0.000 1.147 196 A HN 0.520 nan 8.150 nan 0.000 0.542 197 K N 0.854 121.247 120.400 -0.011 0.000 2.361 197 K HA 0.207 4.527 4.320 0.000 0.000 0.194 197 K C 1.265 177.862 176.600 -0.006 0.000 1.032 197 K CA 0.499 56.781 56.287 -0.007 0.000 1.048 197 K CB 0.403 32.899 32.500 -0.007 0.000 0.842 197 K HN 1.069 nan 8.250 nan 0.000 0.526 198 G N 2.186 110.981 108.800 -0.008 0.000 2.155 198 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 198 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 198 G C 0.616 175.516 174.900 0.000 0.000 0.983 198 G CA 0.894 45.993 45.100 -0.002 0.000 0.676 198 G HN 0.438 nan 8.290 nan 0.000 0.528 199 E N -0.846 119.351 120.200 -0.006 0.000 2.076 199 E HA 0.208 4.558 4.350 0.000 0.000 0.190 199 E C 1.525 178.130 176.600 0.008 0.000 0.979 199 E CA 1.302 57.702 56.400 0.000 0.000 0.807 199 E CB 0.143 29.841 29.700 -0.003 0.000 0.761 199 E HN 0.950 nan 8.360 nan 0.000 0.454 200 V N -1.121 118.787 119.914 -0.010 0.000 2.960 200 V HA 0.373 4.493 4.120 0.000 0.000 0.315 200 V C -0.001 176.081 176.094 -0.021 0.000 1.087 200 V CA -1.554 60.753 62.300 0.013 0.000 0.982 200 V CB 0.855 32.664 31.823 -0.023 0.000 1.039 200 V HN 0.208 nan 8.190 nan 0.000 0.437 201 F N 0.809 120.742 119.950 -0.028 0.000 2.594 201 F HA 0.306 4.833 4.527 0.000 0.000 0.384 201 F C 0.537 176.349 175.800 0.020 0.000 1.060 201 F CA 0.285 58.267 58.000 -0.031 0.000 1.278 201 F CB -0.750 38.201 39.000 -0.080 0.000 0.977 201 F HN 0.660 nan 8.300 nan 0.000 0.576 202 T N 4.545 119.135 114.554 0.060 0.000 2.901 202 T HA 0.481 4.831 4.350 0.000 0.000 0.301 202 T C 0.511 175.340 174.700 0.215 0.000 1.012 202 T CA 0.135 62.271 62.100 0.059 0.000 1.135 202 T CB 0.761 69.711 68.868 0.137 0.000 0.936 202 T HN 0.943 nan 8.240 nan 0.000 0.539 203 A N 2.090 124.945 122.820 0.059 0.000 2.366 203 A HA 0.245 4.566 4.320 0.000 0.000 0.249 203 A C 1.373 178.919 177.584 -0.063 0.000 1.084 203 A CA -0.490 51.586 52.037 0.064 0.000 0.794 203 A CB 0.093 19.071 19.000 -0.037 0.000 1.034 203 A HN 1.009 nan 8.150 nan 0.000 0.491 204 E N 0.164 120.044 120.200 -0.534 0.000 2.347 204 E HA 0.271 4.621 4.350 0.000 0.000 0.196 204 E C 0.850 177.181 176.600 -0.449 0.000 1.008 204 E CA 0.832 56.524 56.400 -1.181 0.000 0.852 204 E CB -0.052 28.893 29.700 -1.259 0.000 0.783 204 E HN 1.214 nan 8.360 nan 0.000 0.505 205 G N -0.665 108.004 108.800 -0.219 0.000 2.278 205 G HA2 0.006 3.966 3.960 0.000 0.000 0.265 205 G HA3 0.006 3.966 3.960 0.000 0.000 0.265 205 G C -1.543 173.351 174.900 -0.010 0.000 1.329 205 G CA -0.480 44.553 45.100 -0.112 0.000 1.017 205 G HN 0.260 nan 8.290 nan 0.000 0.472 206 Y N -2.207 118.019 120.300 -0.122 0.000 2.597 206 Y HA 0.804 5.355 4.550 0.001 0.000 0.340 206 Y C -0.658 175.185 175.900 -0.096 0.000 1.097 206 Y CA -1.612 56.421 58.100 -0.110 0.000 1.037 206 Y CB 1.492 39.896 38.460 -0.092 0.000 1.305 206 Y HN 0.685 nan 8.280 nan 0.000 0.463 207 V N 3.800 123.767 119.914 0.089 0.000 2.398 207 V HA 0.399 4.519 4.120 0.000 0.000 0.286 207 V C -0.478 175.711 176.094 0.159 0.000 1.026 207 V CA -0.760 61.546 62.300 0.010 0.000 0.868 207 V CB 1.475 33.252 31.823 -0.076 0.000 0.982 207 V HN 0.801 nan 8.190 nan 0.000 0.443 208 L N 6.577 127.901 121.223 0.169 0.000 2.313 208 L HA 0.703 5.043 4.340 0.000 0.000 0.283 208 L C -0.353 176.735 176.870 0.365 0.000 1.013 208 L CA -0.353 54.675 54.840 0.314 0.000 0.816 208 L CB 1.381 43.647 42.059 0.345 0.000 1.236 208 L HN 0.822 nan 8.230 nan 0.000 0.419 209 K N 4.744 125.339 120.400 0.325 0.000 2.575 209 K HA 0.602 4.922 4.320 0.000 0.000 0.279 209 K C -3.130 173.215 176.600 -0.425 0.000 0.969 209 K CA -1.761 54.514 56.287 -0.021 0.000 0.868 209 K CB 2.223 34.624 32.500 -0.165 0.000 1.457 209 K HN 0.113 nan 8.250 nan 0.000 0.426 210 P HA 0.062 nan 4.420 nan 0.000 0.271 210 P C 0.512 177.431 177.300 -0.636 0.000 1.218 210 P CA -0.341 61.980 63.100 -1.298 0.000 0.780 210 P CB 0.888 31.747 31.700 -1.402 0.000 0.901 211 C N 1.440 120.437 119.300 -0.506 0.000 2.429 211 C HA -0.104 4.356 4.460 0.000 0.000 0.277 211 C C 1.140 175.729 174.990 -0.669 0.000 1.262 211 C CA 0.874 59.535 59.018 -0.596 0.000 1.733 211 C CB -1.516 25.814 27.740 -0.684 0.000 2.010 211 C HN 0.502 nan 8.230 nan 0.000 0.483 212 Y N 1.941 122.117 120.300 -0.207 0.000 2.369 212 Y HA 0.345 4.894 4.550 -0.000 0.000 0.337 212 Y C -1.780 173.986 175.900 -0.224 0.000 0.961 212 Y CA -2.811 55.212 58.100 -0.128 0.000 1.186 212 Y CB -0.029 38.402 38.460 -0.048 0.000 1.139 212 Y HN 0.189 nan 8.280 nan 0.000 0.494 213 P HA -0.015 nan 4.420 nan 0.000 0.264 213 P C -0.566 176.579 177.300 -0.259 0.000 1.179 213 P CA 0.315 63.239 63.100 -0.294 0.000 0.763 213 P CB 1.043 32.612 31.700 -0.217 0.000 0.806 214 S N 1.120 116.511 115.700 -0.516 0.000 2.588 214 S HA 0.755 5.225 4.470 0.000 0.000 0.275 214 S C -1.560 172.643 174.600 -0.662 0.000 1.130 214 S CA -0.760 57.230 58.200 -0.350 0.000 0.855 214 S CB 1.155 64.215 63.200 -0.233 0.000 1.116 214 S HN 0.474 nan 8.310 nan 0.000 0.472 215 W N 0.343 121.577 121.300 -0.109 0.000 2.902 215 W HA 0.730 5.390 4.660 0.000 0.000 0.346 215 W C -0.745 175.734 176.519 -0.068 0.000 1.139 215 W CA -1.030 56.258 57.345 -0.094 0.000 1.139 215 W CB 0.932 30.339 29.460 -0.087 0.000 1.439 215 W HN 0.593 nan 8.180 nan 0.000 0.558 216 L N 1.444 122.777 121.223 0.183 0.000 2.431 216 L HA 0.451 4.791 4.340 0.000 0.000 0.260 216 L C 1.667 178.601 176.870 0.107 0.000 1.098 216 L CA -0.914 53.984 54.840 0.097 0.000 0.800 216 L CB 0.652 42.761 42.059 0.085 0.000 1.210 216 L HN 0.497 nan 8.230 nan 0.000 0.465 217 R N 0.664 121.200 120.500 0.060 0.000 2.193 217 R HA -0.145 4.196 4.340 0.000 0.000 0.229 217 R C 1.466 177.790 176.300 0.040 0.000 1.110 217 R CA 1.683 57.808 56.100 0.042 0.000 0.988 217 R CB -0.470 29.844 30.300 0.023 0.000 0.871 217 R HN 0.737 nan 8.270 nan 0.000 0.458 218 N N -1.023 117.711 118.700 0.056 0.000 2.467 218 N HA -0.001 4.739 4.740 0.000 0.000 0.184 218 N C 1.115 176.657 175.510 0.054 0.000 1.106 218 N CA 0.509 53.588 53.050 0.049 0.000 0.892 218 N CB 0.611 39.133 38.487 0.058 0.000 0.969 218 N HN 0.201 nan 8.380 nan 0.000 0.454 219 G N 0.729 109.582 108.800 0.088 0.000 2.307 219 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 219 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 219 G C -0.365 174.683 174.900 0.247 0.000 1.005 219 G CA -0.399 44.760 45.100 0.098 0.000 0.634 219 G HN 0.440 nan 8.290 nan 0.000 0.496 220 N N 1.093 119.908 118.700 0.191 0.000 2.353 220 N HA 0.253 4.993 4.740 0.000 0.000 0.248 220 N C 0.504 176.129 175.510 0.191 0.000 1.240 220 N CA 0.131 53.283 53.050 0.170 0.000 0.862 220 N CB 0.430 39.003 38.487 0.143 0.000 1.086 220 N HN 0.484 nan 8.380 nan 0.000 0.453 221 R N 1.613 122.094 120.500 -0.031 0.000 2.531 221 R HA 0.200 4.540 4.340 0.000 0.000 0.273 221 R C -0.805 175.287 176.300 -0.347 0.000 1.070 221 R CA -0.535 55.218 56.100 -0.579 0.000 1.112 221 R CB 0.684 30.419 30.300 -0.942 0.000 1.049 221 R HN 0.269 nan 8.270 nan 0.000 0.508 222 V N 3.921 123.546 119.914 -0.482 0.000 2.313 222 V HA 0.420 4.540 4.120 0.000 0.000 0.252 222 V C -0.156 175.802 176.094 -0.225 0.000 1.112 222 V CA 0.282 62.437 62.300 -0.242 0.000 0.984 222 V CB 0.047 31.679 31.823 -0.318 0.000 1.157 222 V HN 0.849 nan 8.190 nan 0.000 0.493 223 A N 5.804 128.607 122.820 -0.027 0.000 2.604 223 A HA 0.922 5.242 4.320 0.000 0.000 0.295 223 A C -1.521 176.122 177.584 0.099 0.000 1.067 223 A CA -0.484 51.552 52.037 -0.003 0.000 0.683 223 A CB 1.533 20.425 19.000 -0.181 0.000 1.281 223 A HN 0.479 nan 8.150 nan 0.000 0.407 224 I N 0.566 121.210 120.570 0.123 0.000 2.647 224 I HA 0.425 4.595 4.170 0.000 0.000 0.295 224 I C -0.413 175.678 176.117 -0.043 0.000 1.078 224 I CA -0.433 60.907 61.300 0.067 0.000 1.048 224 I CB 2.493 40.597 38.000 0.175 0.000 1.239 224 I HN 0.615 nan 8.210 nan 0.000 0.421 225 K N 3.886 124.215 120.400 -0.118 0.000 2.316 225 K HA 0.616 4.937 4.320 0.000 0.000 0.267 225 K C -1.293 175.195 176.600 -0.187 0.000 1.025 225 K CA -0.411 55.777 56.287 -0.166 0.000 0.896 225 K CB 1.038 33.443 32.500 -0.158 0.000 1.124 225 K HN 0.444 nan 8.250 nan 0.000 0.451 226 C N 4.287 123.362 119.300 -0.375 0.000 2.125 226 C HA 0.270 4.730 4.460 0.000 0.000 0.355 226 C C 0.093 174.842 174.990 -0.402 0.000 1.047 226 C CA -0.829 57.878 59.018 -0.518 0.000 1.501 226 C CB -1.364 25.591 27.740 -1.308 0.000 1.783 226 C HN 0.760 nan 8.230 nan 0.000 0.455 227 K N 2.727 123.077 120.400 -0.084 0.000 2.139 227 K HA 0.460 4.780 4.320 0.000 0.000 0.243 227 K C -0.073 176.553 176.600 0.043 0.000 0.983 227 K CA -0.442 55.807 56.287 -0.064 0.000 0.890 227 K CB 1.295 33.764 32.500 -0.051 0.000 1.090 227 K HN 0.704 nan 8.250 nan 0.000 0.445 228 N N -1.059 117.659 118.700 0.029 0.000 2.402 228 N HA 0.087 4.827 4.740 0.000 0.000 0.294 228 N C 0.094 175.667 175.510 0.104 0.000 1.203 228 N CA -0.587 52.512 53.050 0.082 0.000 0.838 228 N CB 1.787 40.318 38.487 0.073 0.000 1.306 228 N HN 0.542 nan 8.380 nan 0.000 0.510 229 S N -0.662 115.096 115.700 0.097 0.000 2.524 229 S HA -0.042 4.428 4.470 0.000 0.000 0.216 229 S C 1.529 176.183 174.600 0.090 0.000 0.987 229 S CA 0.030 58.281 58.200 0.086 0.000 0.909 229 S CB -0.114 63.116 63.200 0.051 0.000 0.781 229 S HN 0.701 nan 8.310 nan 0.000 0.521 230 K N 0.686 121.144 120.400 0.097 0.000 2.063 230 K HA -0.142 4.178 4.320 0.000 0.000 0.208 230 K C 1.752 178.408 176.600 0.094 0.000 1.048 230 K CA 1.478 57.812 56.287 0.079 0.000 0.928 230 K CB -0.415 32.132 32.500 0.079 0.000 0.713 230 K HN 0.345 nan 8.250 nan 0.000 0.442 231 F N 1.756 121.702 119.950 -0.006 0.000 2.043 231 F HA -0.308 4.219 4.527 0.001 0.000 0.297 231 F C 2.362 178.142 175.800 -0.034 0.000 1.121 231 F CA 2.310 60.297 58.000 -0.021 0.000 1.199 231 F CB -0.562 38.413 39.000 -0.042 0.000 0.968 231 F HN 0.061 nan 8.300 nan 0.000 0.478 232 S N 0.024 115.825 115.700 0.169 0.000 2.359 232 S HA -0.295 4.175 4.470 0.000 0.000 0.223 232 S C 2.190 176.784 174.600 -0.009 0.000 1.039 232 S CA 1.659 59.901 58.200 0.070 0.000 1.042 232 S CB -1.365 61.883 63.200 0.080 0.000 0.915 232 S HN 0.629 nan 8.310 nan 0.000 0.439 233 E N 2.268 122.467 120.200 -0.001 0.000 2.002 233 E HA -0.072 4.279 4.350 0.000 0.000 0.205 233 E C 1.372 177.939 176.600 -0.056 0.000 1.020 233 E CA 1.802 58.190 56.400 -0.020 0.000 0.856 233 E CB -1.535 nan 29.700 nan 0.000 0.788 233 E HN 0.817 nan 8.360 nan 0.000 0.477 245 V N 1.570 121.485 119.914 0.002 0.000 2.626 245 V HA -0.219 3.902 4.120 0.000 0.000 0.252 245 V C 2.287 178.382 176.094 0.001 0.000 1.067 245 V CA 1.908 64.209 62.300 0.002 0.000 1.081 245 V CB -0.415 31.409 31.823 0.002 0.000 0.686 245 V HN 0.761 nan 8.190 nan 0.000 0.468 246 E N 0.838 121.039 120.200 0.001 0.000 2.338 246 E HA -0.114 4.236 4.350 0.000 0.000 0.197 246 E C 0.684 177.284 176.600 0.000 0.000 1.007 246 E CA 0.646 57.047 56.400 0.001 0.000 0.849 246 E CB -0.095 29.606 29.700 0.001 0.000 0.774 246 E HN 0.519 nan 8.360 nan 0.000 0.506 247 L N 1.851 123.074 121.223 0.001 0.000 2.334 247 L HA 0.244 4.584 4.340 0.000 0.000 0.273 247 L C 0.660 177.530 176.870 0.001 0.000 1.013 247 L CA -0.940 53.901 54.840 0.000 0.000 0.816 247 L CB 1.910 43.969 42.059 0.001 0.000 1.278 247 L HN 0.005 nan 8.230 nan 0.000 0.431 248 S N 0.173 115.874 115.700 0.001 0.000 2.634 248 S HA 0.028 4.498 4.470 0.000 0.000 0.254 248 S C 0.877 175.478 174.600 0.002 0.000 1.299 248 S CA -0.196 58.005 58.200 0.001 0.000 0.974 248 S CB 0.911 64.111 63.200 0.001 0.000 1.001 248 S HN 0.694 nan 8.310 nan 0.000 0.584 249 E N 0.837 121.038 120.200 0.002 0.000 2.031 249 E HA -0.061 4.289 4.350 0.000 0.000 0.193 249 E C 2.169 178.771 176.600 0.004 0.000 0.994 249 E CA 1.811 58.214 56.400 0.003 0.000 0.800 249 E CB -1.023 28.680 29.700 0.004 0.000 0.752 249 E HN 0.733 nan 8.360 nan 0.000 0.447 250 A N 0.611 123.433 122.820 0.004 0.000 1.858 250 A HA -0.210 4.110 4.320 0.000 0.000 0.216 250 A C 1.975 179.561 177.584 0.005 0.000 1.190 250 A CA 2.042 54.082 52.037 0.005 0.000 0.617 250 A CB -0.960 18.041 19.000 0.003 0.000 0.827 250 A HN 0.306 nan 8.150 nan 0.000 0.443 251 D N 0.200 120.601 120.400 0.003 0.000 2.116 251 D HA -0.160 4.480 4.640 0.000 0.000 0.193 251 D C 1.854 178.157 176.300 0.004 0.000 0.998 251 D CA 1.392 55.393 54.000 0.002 0.000 0.836 251 D CB -0.272 40.528 40.800 0.000 0.000 0.951 251 D HN 0.410 nan 8.370 nan 0.000 0.449 252 N N 0.510 119.212 118.700 0.004 0.000 2.018 252 N HA -0.183 4.557 4.740 0.000 0.000 0.196 252 N C 1.683 177.198 175.510 0.007 0.000 1.043 252 N CA 0.944 53.997 53.050 0.005 0.000 0.856 252 N CB -0.338 38.151 38.487 0.004 0.000 1.042 252 N HN 0.181 nan 8.380 nan 0.000 0.423 253 K N 1.486 121.891 120.400 0.008 0.000 2.211 253 K HA -0.117 4.203 4.320 0.000 0.000 0.204 253 K C 1.815 178.425 176.600 0.016 0.000 1.047 253 K CA 0.688 56.981 56.287 0.011 0.000 0.935 253 K CB -0.319 32.188 32.500 0.012 0.000 0.728 253 K HN 0.137 nan 8.250 nan 0.000 0.452 254 L N 1.229 122.460 121.223 0.014 0.000 2.044 254 L HA -0.082 4.258 4.340 0.000 0.000 0.205 254 L C 2.472 179.354 176.870 0.021 0.000 1.075 254 L CA 0.968 55.818 54.840 0.016 0.000 0.747 254 L CB -0.851 41.212 42.059 0.007 0.000 0.903 254 L HN -0.026 nan 8.230 nan 0.000 0.435 255 V N 0.336 120.259 119.914 0.015 0.000 2.392 255 V HA -0.226 3.895 4.120 0.000 0.000 0.249 255 V C 2.713 178.824 176.094 0.028 0.000 1.059 255 V CA 1.623 63.934 62.300 0.018 0.000 1.051 255 V CB -1.319 30.511 31.823 0.011 0.000 0.658 255 V HN 0.604 nan 8.190 nan 0.000 0.455 256 G N 0.228 109.041 108.800 0.022 0.000 2.440 256 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 256 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 256 G C 1.445 176.366 174.900 0.035 0.000 1.154 256 G CA 1.027 46.137 45.100 0.018 0.000 0.767 256 G HN 0.384 nan 8.290 nan 0.000 0.552 257 I N 0.988 121.592 120.570 0.057 0.000 2.076 257 I HA -0.120 4.050 4.170 0.000 0.000 0.237 257 I C 2.953 179.198 176.117 0.213 0.000 1.059 257 I CA 0.963 62.329 61.300 0.111 0.000 1.317 257 I CB -1.379 36.688 38.000 0.112 0.000 1.037 257 I HN 0.153 nan 8.210 nan 0.000 0.398 258 L N 0.902 122.228 121.223 0.171 0.000 2.043 258 L HA -0.233 4.107 4.340 0.000 0.000 0.212 258 L C 2.745 179.761 176.870 0.243 0.000 1.075 258 L CA 1.539 56.497 54.840 0.197 0.000 0.752 258 L CB -0.908 41.176 42.059 0.042 0.000 0.891 258 L HN 0.252 nan 8.230 nan 0.000 0.432 259 A N -0.942 121.950 122.820 0.119 0.000 2.093 259 A HA -0.255 4.065 4.320 0.000 0.000 0.222 259 A C 2.277 179.893 177.584 0.053 0.000 1.162 259 A CA 1.909 53.987 52.037 0.070 0.000 0.655 259 A CB -1.133 17.883 19.000 0.026 0.000 0.805 259 A HN 0.614 nan 8.150 nan 0.000 0.461 260 C N -2.368 116.963 119.300 0.052 0.000 2.472 260 C HA 0.044 4.504 4.460 0.000 0.000 0.278 260 C C 1.622 176.462 174.990 -0.250 0.000 1.447 260 C CA 0.393 59.325 59.018 -0.143 0.000 1.773 260 C CB -1.702 25.874 27.740 -0.273 0.000 1.793 260 C HN 0.735 nan 8.230 nan 0.000 0.544 261 Y N -0.644 119.646 120.300 -0.015 0.000 2.458 261 Y HA 0.265 4.816 4.550 0.000 0.000 0.256 261 Y C 0.989 176.893 175.900 0.007 0.000 1.159 261 Y CA 0.018 58.118 58.100 0.001 0.000 1.261 261 Y CB -0.151 38.312 38.460 0.005 0.000 1.119 261 Y HN -0.053 nan 8.280 nan 0.000 0.524 262 V N 2.545 122.531 119.914 0.120 0.000 2.313 262 V HA 0.233 4.353 4.120 0.000 0.000 0.252 262 V C 0.380 176.503 176.094 0.048 0.000 1.112 262 V CA -0.074 62.272 62.300 0.076 0.000 0.984 262 V CB -0.644 31.211 31.823 0.053 0.000 1.157 262 V HN 0.395 nan 8.190 nan 0.000 0.493 263 T N 1.323 115.915 114.554 0.063 0.000 2.864 263 T HA 0.609 4.959 4.350 0.000 0.000 0.289 263 T C 0.773 175.520 174.700 0.079 0.000 1.082 263 T CA -0.788 61.347 62.100 0.059 0.000 1.009 263 T CB 1.679 70.585 68.868 0.062 0.000 1.234 263 T HN 0.096 nan 8.240 nan 0.000 0.526 264 L N 0.519 121.790 121.223 0.080 0.000 2.131 264 L HA 0.052 4.392 4.340 0.000 0.000 0.206 264 L C 2.521 179.480 176.870 0.148 0.000 1.087 264 L CA 0.913 55.806 54.840 0.089 0.000 0.767 264 L CB -0.826 41.265 42.059 0.052 0.000 0.917 264 L HN 0.630 nan 8.230 nan 0.000 0.441 265 N N 0.456 119.267 118.700 0.186 0.000 2.021 265 N HA -0.260 4.481 4.740 0.000 0.000 0.198 265 N C 1.854 177.525 175.510 0.268 0.000 1.041 265 N CA 1.652 54.897 53.050 0.324 0.000 0.862 265 N CB -0.281 38.384 38.487 0.296 0.000 1.048 265 N HN 0.158 nan 8.380 nan 0.000 0.427 266 R N 0.546 121.152 120.500 0.178 0.000 2.083 266 R HA -0.112 4.228 4.340 0.000 0.000 0.237 266 R C 1.836 178.214 176.300 0.129 0.000 1.137 266 R CA 1.345 57.528 56.100 0.138 0.000 0.951 266 R CB -0.487 29.884 30.300 0.117 0.000 0.851 266 R HN 0.053 nan 8.270 nan 0.000 0.434 267 V N 1.568 121.554 119.914 0.121 0.000 2.324 267 V HA -0.292 3.828 4.120 0.000 0.000 0.250 267 V C 1.691 177.859 176.094 0.125 0.000 1.060 267 V CA 2.300 64.661 62.300 0.102 0.000 1.042 267 V CB -0.697 31.180 31.823 0.090 0.000 0.650 267 V HN 0.463 nan 8.190 nan 0.000 0.450 268 N N 0.357 119.166 118.700 0.180 0.000 2.216 268 N HA -0.094 4.647 4.740 0.000 0.000 0.183 268 N C 1.626 177.263 175.510 0.211 0.000 1.017 268 N CA 1.049 54.228 53.050 0.215 0.000 0.861 268 N CB -0.357 38.342 38.487 0.355 0.000 0.986 268 N HN 0.473 nan 8.380 nan 0.000 0.428 269 N N 0.251 119.090 118.700 0.232 0.000 2.166 269 N HA -0.094 4.646 4.740 0.000 0.000 0.186 269 N C 1.625 177.208 175.510 0.120 0.000 1.019 269 N CA 0.692 53.859 53.050 0.195 0.000 0.856 269 N CB -0.410 38.145 38.487 0.113 0.000 0.993 269 N HN 0.079 nan 8.380 nan 0.000 0.426 270 V N 2.407 122.379 119.914 0.097 0.000 2.237 270 V HA -0.195 3.925 4.120 0.000 0.000 0.245 270 V C 2.399 178.529 176.094 0.061 0.000 1.046 270 V CA 1.304 63.642 62.300 0.064 0.000 1.007 270 V CB -0.538 31.316 31.823 0.051 0.000 0.638 270 V HN 0.180 nan 8.190 nan 0.000 0.445 271 I N 1.423 122.034 120.570 0.069 0.000 2.113 271 I HA -0.324 3.846 4.170 0.000 0.000 0.242 271 I C 2.771 178.919 176.117 0.053 0.000 1.064 271 I CA 2.089 63.425 61.300 0.059 0.000 1.320 271 I CB -0.929 37.111 38.000 0.065 0.000 1.028 271 I HN 0.528 nan 8.210 nan 0.000 0.406 272 S N 1.313 117.052 115.700 0.064 0.000 2.392 272 S HA -0.260 4.210 4.470 0.000 0.000 0.232 272 S C 1.805 176.433 174.600 0.047 0.000 1.041 272 S CA 1.437 59.668 58.200 0.051 0.000 1.026 272 S CB -0.585 62.660 63.200 0.075 0.000 0.845 272 S HN 0.490 nan 8.310 nan 0.000 0.465 273 K N 1.318 121.748 120.400 0.049 0.000 2.487 273 K HA 0.335 4.655 4.320 0.000 0.000 0.192 273 K C 0.723 177.338 176.600 0.026 0.000 1.027 273 K CA 0.483 56.791 56.287 0.033 0.000 1.054 273 K CB -0.374 32.143 32.500 0.028 0.000 0.824 273 K HN 0.742 nan 8.250 nan 0.000 0.510 279 P HA 0.199 nan 4.420 nan 0.000 0.272 279 P C 0.591 177.935 177.300 0.074 0.000 1.408 279 P CA -0.045 63.094 63.100 0.064 0.000 0.996 279 P CB 0.529 32.261 31.700 0.053 0.000 1.481 280 K N -0.243 120.191 120.400 0.056 0.000 2.437 280 K HA 0.127 4.448 4.320 0.000 0.000 0.198 280 K C -0.306 176.346 176.600 0.086 0.000 1.024 280 K CA 0.249 56.568 56.287 0.053 0.000 1.148 280 K CB -0.521 31.995 32.500 0.027 0.000 0.860 280 K HN -0.122 nan 8.250 nan 0.000 0.515 281 D N 0.481 120.945 120.400 0.107 0.000 2.895 281 D HA 0.115 4.755 4.640 0.000 0.000 0.258 281 D C 0.164 176.560 176.300 0.159 0.000 1.311 281 D CA -0.457 53.607 54.000 0.107 0.000 0.843 281 D CB -0.132 40.708 40.800 0.068 0.000 1.055 281 D HN -0.009 nan 8.370 nan 0.000 0.486 282 F N 2.127 122.084 119.950 0.012 0.000 2.050 282 F HA -0.303 4.224 4.527 0.000 0.000 0.294 282 F C 2.405 178.213 175.800 0.013 0.000 1.113 282 F CA 2.321 60.329 58.000 0.013 0.000 1.225 282 F CB -0.765 38.241 39.000 0.011 0.000 0.953 282 F HN 0.245 nan 8.300 nan 0.000 0.501 283 G N -0.785 108.029 108.800 0.023 0.000 2.469 283 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 283 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 283 G C 1.750 176.597 174.900 -0.089 0.000 1.136 283 G CA 1.062 46.102 45.100 -0.100 0.000 0.759 283 G HN 0.463 nan 8.290 nan 0.000 0.562 284 K N 0.037 120.420 120.400 -0.027 0.000 2.002 284 K HA -0.063 4.257 4.320 0.000 0.000 0.209 284 K C 2.612 179.192 176.600 -0.035 0.000 1.048 284 K CA 1.477 57.752 56.287 -0.020 0.000 0.930 284 K CB -0.388 32.117 32.500 0.007 0.000 0.714 284 K HN 0.155 nan 8.250 nan 0.000 0.438 285 V N 2.939 122.836 119.914 -0.029 0.000 2.220 285 V HA -0.385 3.735 4.120 0.000 0.000 0.250 285 V C 2.515 178.573 176.094 -0.060 0.000 1.056 285 V CA 2.578 64.862 62.300 -0.025 0.000 1.016 285 V CB -0.766 31.058 31.823 0.001 0.000 0.639 285 V HN 0.594 nan 8.190 nan 0.000 0.446 286 M N 0.618 120.137 119.600 -0.134 0.000 2.260 286 M HA -0.046 4.434 4.480 0.000 0.000 0.261 286 M C 2.054 178.295 176.300 -0.097 0.000 1.066 286 M CA 2.397 57.610 55.300 -0.145 0.000 1.082 286 M CB -1.339 31.101 32.600 -0.268 0.000 1.388 286 M HN 0.254 nan 8.290 nan 0.000 0.419 287 G N 1.709 110.457 108.800 -0.087 0.000 2.421 287 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 287 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 287 G C 1.548 176.425 174.900 -0.038 0.000 1.171 287 G CA 0.839 45.904 45.100 -0.058 0.000 0.775 287 G HN 0.476 nan 8.290 nan 0.000 0.543 288 L N 0.446 121.651 121.223 -0.029 0.000 2.313 288 L HA 0.013 4.353 4.340 0.000 0.000 0.214 288 L C 3.062 179.925 176.870 -0.011 0.000 1.119 288 L CA 0.968 55.799 54.840 -0.016 0.000 0.809 288 L CB -0.360 41.696 42.059 -0.005 0.000 0.933 288 L HN 0.167 nan 8.230 nan 0.000 0.449 289 T N -0.502 114.043 114.554 -0.015 0.000 2.732 289 T HA -0.132 4.218 4.350 0.000 0.000 0.261 289 T C 2.007 176.702 174.700 -0.009 0.000 1.040 289 T CA 1.320 63.418 62.100 -0.003 0.000 1.145 289 T CB -0.177 68.687 68.868 -0.006 0.000 0.866 289 T HN 0.040 nan 8.240 nan 0.000 0.427 290 V N 1.729 121.629 119.914 -0.024 0.000 2.392 290 V HA -0.219 3.901 4.120 0.000 0.000 0.249 290 V C 2.576 178.650 176.094 -0.033 0.000 1.059 290 V CA 1.795 64.078 62.300 -0.028 0.000 1.051 290 V CB -0.741 31.060 31.823 -0.036 0.000 0.658 290 V HN 0.493 nan 8.190 nan 0.000 0.455 291 Q N -0.370 119.412 119.800 -0.030 0.000 2.123 291 Q HA -0.240 4.100 4.340 0.000 0.000 0.199 291 Q C 2.193 178.174 176.000 -0.032 0.000 0.966 291 Q CA 1.687 57.471 55.803 -0.031 0.000 0.845 291 Q CB -0.190 28.533 28.738 -0.026 0.000 0.907 291 Q HN 0.697 nan 8.270 nan 0.000 0.439 292 D N 0.201 120.589 120.400 -0.020 0.000 2.144 292 D HA -0.147 4.493 4.640 0.000 0.000 0.200 292 D C 1.832 178.116 176.300 -0.027 0.000 0.978 292 D CA 0.930 54.923 54.000 -0.012 0.000 0.833 292 D CB 0.004 40.810 40.800 0.010 0.000 0.961 292 D HN 0.372 nan 8.370 nan 0.000 0.470 293 I N 0.619 121.168 120.570 -0.035 0.000 2.202 293 I HA -0.247 3.923 4.170 0.000 0.000 0.242 293 I C 2.484 178.501 176.117 -0.166 0.000 1.091 293 I CA 0.383 61.630 61.300 -0.089 0.000 1.368 293 I CB -0.171 37.795 38.000 -0.057 0.000 1.058 293 I HN 0.103 nan 8.210 nan 0.000 0.410 294 L N 0.596 121.751 121.223 -0.113 0.000 2.079 294 L HA -0.230 4.110 4.340 0.000 0.000 0.210 294 L C 2.444 179.252 176.870 -0.103 0.000 1.081 294 L CA 1.862 56.635 54.840 -0.111 0.000 0.752 294 L CB -1.128 40.888 42.059 -0.072 0.000 0.896 294 L HN 0.368 nan 8.230 nan 0.000 0.433 295 E N -0.064 120.089 120.200 -0.078 0.000 2.017 295 E HA -0.282 4.068 4.350 0.000 0.000 0.193 295 E C 2.026 178.585 176.600 -0.068 0.000 0.997 295 E CA 1.529 57.893 56.400 -0.060 0.000 0.804 295 E CB 0.139 29.815 29.700 -0.040 0.000 0.757 295 E HN 0.264 nan 8.360 nan 0.000 0.448 296 E N -0.262 119.892 120.200 -0.076 0.000 2.150 296 E HA -0.148 4.202 4.350 0.000 0.000 0.193 296 E C 1.955 178.483 176.600 -0.120 0.000 0.985 296 E CA 1.650 58.013 56.400 -0.061 0.000 0.814 296 E CB -0.455 29.245 29.700 0.000 0.000 0.752 296 E HN 0.203 nan 8.360 nan 0.000 0.466 297 T N -1.445 112.954 114.554 -0.259 0.000 2.777 297 T HA -0.119 4.231 4.350 0.000 0.000 0.266 297 T C 1.981 176.600 174.700 -0.134 0.000 1.040 297 T CA 1.799 63.719 62.100 -0.300 0.000 1.141 297 T CB -0.587 68.033 68.868 -0.414 0.000 0.868 297 T HN 0.210 nan 8.240 nan 0.000 0.444 298 S N 0.110 115.746 115.700 -0.108 0.000 2.399 298 S HA -0.062 4.408 4.470 0.000 0.000 0.231 298 S C 2.282 176.855 174.600 -0.045 0.000 1.022 298 S CA 1.298 59.459 58.200 -0.066 0.000 0.983 298 S CB -0.449 62.715 63.200 -0.059 0.000 0.803 298 S HN 0.560 nan 8.310 nan 0.000 0.480 299 R N 0.655 121.130 120.500 -0.042 0.000 2.075 299 R HA 0.002 4.342 4.340 0.000 0.000 0.232 299 R C 1.478 177.773 176.300 -0.008 0.000 1.126 299 R CA 1.623 57.708 56.100 -0.024 0.000 0.963 299 R CB -0.211 30.078 30.300 -0.018 0.000 0.858 299 R HN 0.541 nan 8.270 nan 0.000 0.435 300 E N -0.847 119.356 120.200 0.006 0.000 2.485 300 E HA 0.043 4.393 4.350 0.000 0.000 0.194 300 E C 0.666 177.281 176.600 0.025 0.000 1.098 300 E CA 0.395 56.820 56.400 0.041 0.000 0.878 300 E CB 0.334 30.091 29.700 0.094 0.000 0.939 300 E HN 0.662 nan 8.360 nan 0.000 0.503 301 G N 1.592 110.390 108.800 -0.003 0.000 2.176 301 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 301 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 301 G C 0.332 175.227 174.900 -0.007 0.000 0.979 301 G CA -0.093 45.002 45.100 -0.008 0.000 0.641 301 G HN 0.232 nan 8.290 nan 0.000 0.530 302 I N 2.809 123.373 120.570 -0.011 0.000 2.270 302 I HA 0.322 4.492 4.170 0.000 0.000 0.294 302 I C 1.395 177.492 176.117 -0.034 0.000 1.164 302 I CA 0.321 61.611 61.300 -0.017 0.000 1.680 302 I CB -0.041 37.945 38.000 -0.023 0.000 1.494 302 I HN 0.190 nan 8.210 nan 0.000 0.767 303 T N 2.840 117.378 114.554 -0.025 0.000 2.663 303 T HA 0.057 4.408 4.350 0.000 0.000 0.325 303 T C 0.708 175.390 174.700 -0.029 0.000 1.059 303 T CA 0.351 62.434 62.100 -0.028 0.000 1.039 303 T CB 0.457 69.312 68.868 -0.021 0.000 0.996 303 T HN 0.474 nan 8.240 nan 0.000 0.539 304 L N 1.631 122.837 121.223 -0.028 0.000 3.174 304 L HA 0.314 4.654 4.340 0.000 0.000 0.283 304 L C 2.086 178.944 176.870 -0.020 0.000 1.187 304 L CA 0.740 55.565 54.840 -0.026 0.000 1.018 304 L CB -0.140 41.899 42.059 -0.034 0.000 1.433 304 L HN 0.907 nan 8.230 nan 0.000 0.593 305 T N -2.776 111.767 114.554 -0.019 0.000 3.308 305 T HA -0.011 4.339 4.350 0.000 0.000 0.255 305 T C 1.129 175.822 174.700 -0.012 0.000 1.162 305 T CA 0.624 62.715 62.100 -0.015 0.000 1.031 305 T CB -0.199 68.660 68.868 -0.015 0.000 0.973 305 T HN 0.346 nan 8.240 nan 0.000 0.544 306 Q N 0.930 120.724 119.800 -0.011 0.000 2.481 306 Q HA 0.436 4.776 4.340 0.000 0.000 0.219 306 Q C 1.487 177.482 176.000 -0.007 0.000 0.920 306 Q CA 0.513 56.312 55.803 -0.008 0.000 0.915 306 Q CB -0.717 28.017 28.738 -0.007 0.000 1.057 306 Q HN 0.637 nan 8.270 nan 0.000 0.581 307 A N 2.808 125.623 122.820 -0.008 0.000 2.614 307 A HA -0.117 4.204 4.320 0.000 0.000 0.231 307 A C 0.660 178.240 177.584 -0.006 0.000 1.076 307 A CA 0.663 52.696 52.037 -0.007 0.000 0.767 307 A CB 0.112 19.106 19.000 -0.009 0.000 1.012 307 A HN 0.190 nan 8.150 nan 0.000 0.512 308 D N 0.265 120.662 120.400 -0.005 0.000 2.087 308 D HA -0.075 4.565 4.640 0.000 0.000 0.201 308 D C 0.430 176.726 176.300 -0.005 0.000 0.980 308 D CA 1.159 55.156 54.000 -0.004 0.000 0.849 308 D CB -0.063 40.736 40.800 -0.003 0.000 1.001 308 D HN 0.575 nan 8.370 nan 0.000 0.452 309 N N 1.128 119.825 118.700 -0.005 0.000 2.936 309 N HA 0.092 4.833 4.740 0.000 0.000 0.243 309 N C -1.956 173.549 175.510 -0.008 0.000 1.149 309 N CA -1.697 51.349 53.050 -0.006 0.000 0.914 309 N CB 1.688 40.172 38.487 -0.005 0.000 1.179 309 N HN -0.110 nan 8.380 nan 0.000 0.502 310 P HA -0.052 nan 4.420 nan 0.000 0.219 310 P C 1.036 178.327 177.300 -0.014 0.000 1.150 310 P CA 0.828 63.920 63.100 -0.014 0.000 0.814 310 P CB 0.548 32.239 31.700 -0.015 0.000 0.787 311 S N 0.037 115.730 115.700 -0.012 0.000 2.368 311 S HA -0.091 4.379 4.470 0.000 0.000 0.224 311 S C 1.902 176.495 174.600 -0.011 0.000 1.029 311 S CA 0.780 58.973 58.200 -0.012 0.000 0.988 311 S CB -1.017 62.177 63.200 -0.010 0.000 0.838 311 S HN 0.067 nan 8.310 nan 0.000 0.462 312 L N 2.235 123.453 121.223 -0.009 0.000 2.027 312 L HA 0.020 4.360 4.340 0.000 0.000 0.206 312 L C 1.853 178.719 176.870 -0.008 0.000 1.074 312 L CA 1.500 56.336 54.840 -0.007 0.000 0.745 312 L CB -0.783 41.273 42.059 -0.005 0.000 0.898 312 L HN 0.174 nan 8.230 nan 0.000 0.433 313 I N 0.224 120.789 120.570 -0.009 0.000 2.185 313 I HA -0.368 3.802 4.170 0.000 0.000 0.246 313 I C 2.519 178.628 176.117 -0.013 0.000 1.088 313 I CA 1.699 62.993 61.300 -0.009 0.000 1.347 313 I CB -1.303 36.690 38.000 -0.012 0.000 1.041 313 I HN 0.471 nan 8.210 nan 0.000 0.415 314 K N 1.466 121.856 120.400 -0.017 0.000 2.063 314 K HA -0.201 4.119 4.320 0.000 0.000 0.208 314 K C 2.037 178.626 176.600 -0.019 0.000 1.048 314 K CA 1.528 57.803 56.287 -0.021 0.000 0.928 314 K CB 0.008 32.494 32.500 -0.022 0.000 0.713 314 K HN 0.276 nan 8.250 nan 0.000 0.442 315 K N 0.201 120.592 120.400 -0.015 0.000 2.283 315 K HA -0.086 4.235 4.320 0.000 0.000 0.202 315 K C 1.845 178.439 176.600 -0.011 0.000 1.048 315 K CA 0.855 57.134 56.287 -0.014 0.000 0.948 315 K CB 0.110 32.604 32.500 -0.009 0.000 0.742 315 K HN 0.222 nan 8.250 nan 0.000 0.458 316 E N 1.134 121.329 120.200 -0.008 0.000 2.106 316 E HA -0.134 4.216 4.350 0.000 0.000 0.192 316 E C 2.101 178.699 176.600 -0.003 0.000 0.984 316 E CA 0.834 57.232 56.400 -0.003 0.000 0.806 316 E CB -0.130 29.570 29.700 -0.001 0.000 0.750 316 E HN 0.324 nan 8.360 nan 0.000 0.458 317 L N 0.480 121.698 121.223 -0.008 0.000 2.056 317 L HA -0.140 4.200 4.340 0.000 0.000 0.207 317 L C 2.555 179.414 176.870 -0.018 0.000 1.078 317 L CA 0.626 55.462 54.840 -0.008 0.000 0.749 317 L CB -0.401 41.650 42.059 -0.013 0.000 0.901 317 L HN -0.017 nan 8.230 nan 0.000 0.433 318 V N 0.348 120.245 119.914 -0.029 0.000 2.324 318 V HA -0.335 3.785 4.120 0.000 0.000 0.250 318 V C 2.570 178.638 176.094 -0.044 0.000 1.060 318 V CA 2.163 64.434 62.300 -0.049 0.000 1.042 318 V CB -0.585 31.209 31.823 -0.049 0.000 0.650 318 V HN 0.420 nan 8.190 nan 0.000 0.450 319 K N 0.469 120.857 120.400 -0.019 0.000 2.002 319 K HA -0.134 4.186 4.320 0.000 0.000 0.209 319 K C 2.036 178.641 176.600 0.008 0.000 1.048 319 K CA 1.969 58.255 56.287 -0.000 0.000 0.930 319 K CB -0.511 31.994 32.500 0.008 0.000 0.714 319 K HN 0.410 nan 8.250 nan 0.000 0.438 320 M N -0.056 119.548 119.600 0.006 0.000 2.108 320 M HA -0.157 4.324 4.480 0.000 0.000 0.261 320 M C 2.065 178.374 176.300 0.015 0.000 1.066 320 M CA 1.443 56.751 55.300 0.014 0.000 1.107 320 M CB -0.297 32.312 32.600 0.014 0.000 1.356 320 M HN -0.037 nan 8.290 nan 0.000 0.406 321 V N 1.266 121.179 119.914 -0.002 0.000 2.407 321 V HA -0.287 3.833 4.120 0.000 0.000 0.248 321 V C 2.465 178.551 176.094 -0.012 0.000 1.055 321 V CA 2.286 64.579 62.300 -0.012 0.000 1.049 321 V CB -1.098 30.699 31.823 -0.044 0.000 0.662 321 V HN 0.644 nan 8.190 nan 0.000 0.455 322 Q N -0.553 119.233 119.800 -0.024 0.000 2.297 322 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 322 Q C 1.411 177.510 176.000 0.165 0.000 0.962 322 Q CA 1.569 57.401 55.803 0.049 0.000 0.879 322 Q CB -0.316 28.451 28.738 0.049 0.000 0.947 322 Q HN 0.534 nan 8.270 nan 0.000 0.462 323 D N 0.864 121.320 120.400 0.093 0.000 2.224 323 D HA -0.087 4.554 4.640 0.000 0.000 0.205 323 D C 1.604 177.951 176.300 0.077 0.000 0.965 323 D CA 0.811 54.861 54.000 0.082 0.000 0.852 323 D CB 0.396 41.226 40.800 0.051 0.000 0.947 323 D HN 0.178 nan 8.370 nan 0.000 0.494 324 V N 0.546 120.504 119.914 0.074 0.000 3.649 324 V HA 0.084 4.204 4.120 0.000 0.000 0.275 324 V C 1.576 177.726 176.094 0.093 0.000 1.281 324 V CA 0.333 62.673 62.300 0.067 0.000 1.143 324 V CB -0.100 31.754 31.823 0.052 0.000 0.892 324 V HN 0.080 nan 8.190 nan 0.000 0.441 325 L N -0.196 121.115 121.223 0.147 0.000 2.537 325 L HA 0.153 4.493 4.340 0.000 0.000 0.224 325 L C 2.589 179.577 176.870 0.197 0.000 1.065 325 L CA 0.737 55.711 54.840 0.223 0.000 0.860 325 L CB -0.346 41.950 42.059 0.396 0.000 1.086 325 L HN 0.324 nan 8.230 nan 0.000 0.482 326 R N 1.314 121.908 120.500 0.158 0.000 2.139 326 R HA -0.111 4.229 4.340 0.000 0.000 0.243 326 R C -0.947 175.363 176.300 0.016 0.000 1.145 326 R CA 1.012 57.138 56.100 0.044 0.000 0.976 326 R CB -2.166 28.156 30.300 0.037 0.000 0.866 326 R HN 0.277 nan 8.270 nan 0.000 0.449 327 P HA 0.204 nan 4.420 nan 0.000 0.269 327 P C -0.810 176.501 177.300 0.018 0.000 1.461 327 P CA 0.440 63.552 63.100 0.020 0.000 0.809 327 P CB 0.306 32.022 31.700 0.025 0.000 1.503 328 A N 0.000 122.829 122.820 0.015 0.000 2.254 328 A HA 0.000 4.320 4.320 0.000 0.000 0.244 328 A CA 0.000 52.046 52.037 0.015 0.000 0.836 328 A CB 0.000 19.026 19.000 0.044 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486