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 2j44_1_A DATA FIRST_RESID 7 DATA SEQUENCE DNYFRIHVKK LPEENKDAQG LWTWDDVEKP SENWPNGALS FKDAKKDDYG DATA SEQUENCE YYLDVKLKGE QAKKISFLIN NTAGKNLTGD KSVEKLVPKM NEAWLDQDYK DATA SEQUENCE VFSYEPQPAG TVRVNYYRTD GNYDKKSLWY WGDVKNPSSA QWPDGTDFTA DATA SEQUENCE TGKYGRYIDI PLNEAAREFG FLLLDESKGD VKIRKENYKF TDLKNHSQIF DATA SEQUENCE LKDDDESIYT NPYYVHD 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.350 176.300 0.084 0.000 2.045 7 D CA 0.000 54.100 54.000 0.166 0.000 0.868 7 D CB 0.000 40.853 40.800 0.088 0.000 0.688 8 N N 2.571 121.342 118.700 0.117 0.000 2.792 8 N HA -0.189 4.549 4.740 -0.005 0.000 0.258 8 N C -1.356 174.086 175.510 -0.113 0.000 1.118 8 N CA 0.172 53.228 53.050 0.010 0.000 0.672 8 N CB -0.674 37.782 38.487 -0.052 0.000 0.913 8 N HN 0.299 nan 8.380 nan 0.000 0.562 9 Y N 0.585 120.892 120.300 0.011 0.000 2.496 9 Y HA 0.630 5.177 4.550 -0.005 0.000 0.331 9 Y C -0.054 175.880 175.900 0.056 0.000 1.140 9 Y CA -0.627 57.485 58.100 0.021 0.000 1.166 9 Y CB 1.126 39.578 38.460 -0.013 0.000 1.249 9 Y HN 0.222 nan 8.280 nan 0.000 0.479 10 F N 2.257 122.232 119.950 0.042 0.000 2.493 10 F HA 0.525 5.050 4.527 -0.004 0.000 0.329 10 F C -0.486 175.270 175.800 -0.073 0.000 1.126 10 F CA -1.006 56.970 58.000 -0.039 0.000 0.937 10 F CB 1.079 40.023 39.000 -0.092 0.000 1.146 10 F HN 0.362 nan 8.300 nan 0.000 0.442 11 R N 7.254 127.506 120.500 -0.414 0.000 2.207 11 R HA 0.530 4.867 4.340 -0.005 0.000 0.334 11 R C -1.263 174.779 176.300 -0.430 0.000 1.013 11 R CA -0.318 55.555 56.100 -0.378 0.000 0.858 11 R CB 0.473 30.484 30.300 -0.481 0.000 1.094 11 R HN 0.712 nan 8.270 nan 0.000 0.457 12 I N 5.505 125.908 120.570 -0.279 0.000 2.330 12 I HA 0.228 4.395 4.170 -0.005 0.000 0.289 12 I C 0.069 176.049 176.117 -0.228 0.000 1.001 12 I CA -0.688 60.462 61.300 -0.250 0.000 1.193 12 I CB 1.129 38.946 38.000 -0.304 0.000 1.345 12 I HN 0.544 nan 8.210 nan 0.000 0.461 13 H N 5.620 124.539 119.070 -0.251 0.000 2.502 13 H HA 0.425 4.978 4.556 -0.005 0.000 0.327 13 H C -0.658 174.836 175.328 0.276 0.000 1.099 13 H CA -0.556 55.471 56.048 -0.034 0.000 1.323 13 H CB 2.511 31.982 29.762 -0.486 0.000 1.450 13 H HN 0.219 nan 8.280 nan 0.000 0.502 14 V N 3.815 124.047 119.914 0.531 0.000 2.444 14 V HA 0.027 4.144 4.120 -0.005 0.000 0.294 14 V C 1.225 177.566 176.094 0.412 0.000 1.022 14 V CA -0.729 61.859 62.300 0.481 0.000 0.850 14 V CB 1.826 33.864 31.823 0.358 0.000 0.992 14 V HN 0.754 nan 8.190 nan 0.000 0.426 15 K N 4.586 125.173 120.400 0.312 0.000 2.025 15 K HA -0.051 4.266 4.320 -0.005 0.000 0.207 15 K C 0.496 177.076 176.600 -0.033 0.000 1.049 15 K CA 1.561 57.755 56.287 -0.155 0.000 0.933 15 K CB 0.208 32.571 32.500 -0.228 0.000 0.714 15 K HN 0.732 nan 8.250 nan 0.000 0.438 16 K N 0.181 120.641 120.400 0.099 0.000 2.565 16 K HA 0.275 4.592 4.320 -0.005 0.000 0.251 16 K C -1.382 175.299 176.600 0.134 0.000 0.956 16 K CA -0.914 55.434 56.287 0.103 0.000 0.809 16 K CB 1.351 33.883 32.500 0.053 0.000 1.267 16 K HN -0.189 nan 8.250 nan 0.000 0.438 17 L N 4.347 125.598 121.223 0.045 0.000 2.485 17 L HA 0.175 4.512 4.340 -0.005 0.000 0.275 17 L C -1.371 175.514 176.870 0.026 0.000 1.207 17 L CA -1.877 52.903 54.840 -0.101 0.000 0.855 17 L CB 0.124 42.013 42.059 -0.284 0.000 1.114 17 L HN 0.685 nan 8.230 nan 0.000 0.485 18 P HA -0.100 nan 4.420 nan 0.000 0.218 18 P C -0.284 177.055 177.300 0.064 0.000 1.148 18 P CA 1.229 64.411 63.100 0.136 0.000 0.822 18 P CB 0.430 32.170 31.700 0.066 0.000 0.784 19 E N -2.078 118.123 120.200 0.001 0.000 2.378 19 E HA 0.158 4.505 4.350 -0.005 0.000 0.265 19 E C 0.560 177.149 176.600 -0.017 0.000 0.932 19 E CA -0.609 55.790 56.400 -0.003 0.000 0.795 19 E CB 1.194 30.888 29.700 -0.010 0.000 1.296 19 E HN -0.218 nan 8.360 nan 0.000 0.438 20 E N 0.354 120.551 120.200 -0.005 0.000 2.047 20 E HA -0.105 4.242 4.350 -0.005 0.000 0.191 20 E C 0.344 176.941 176.600 -0.004 0.000 0.987 20 E CA 0.883 57.285 56.400 0.003 0.000 0.799 20 E CB -0.085 29.620 29.700 0.008 0.000 0.752 20 E HN 0.185 nan 8.360 nan 0.000 0.449 21 N N 1.199 119.889 118.700 -0.016 0.000 2.420 21 N HA -0.019 4.718 4.740 -0.005 0.000 0.249 21 N C 0.668 176.148 175.510 -0.049 0.000 1.033 21 N CA -0.088 52.951 53.050 -0.019 0.000 0.944 21 N CB 0.610 39.090 38.487 -0.011 0.000 1.113 21 N HN 0.085 nan 8.380 nan 0.000 0.502 22 K N 2.418 122.776 120.400 -0.070 0.000 2.152 22 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 22 K C -0.009 176.566 176.600 -0.041 0.000 1.048 22 K CA 1.523 57.729 56.287 -0.135 0.000 0.933 22 K CB 0.070 32.439 32.500 -0.219 0.000 0.721 22 K HN 0.356 nan 8.250 nan 0.000 0.447 23 D N 1.064 121.451 120.400 -0.021 0.000 2.264 23 D HA -0.025 4.612 4.640 -0.005 0.000 0.208 23 D C 1.546 177.841 176.300 -0.007 0.000 0.966 23 D CA 1.255 55.251 54.000 -0.007 0.000 0.864 23 D CB 0.103 40.900 40.800 -0.006 0.000 0.933 23 D HN 0.469 nan 8.370 nan 0.000 0.499 24 A N -0.334 122.478 122.820 -0.014 0.000 2.275 24 A HA 0.124 4.441 4.320 -0.005 0.000 0.212 24 A C 0.766 178.340 177.584 -0.015 0.000 1.201 24 A CA 0.125 52.149 52.037 -0.020 0.000 0.843 24 A CB 0.117 19.102 19.000 -0.025 0.000 0.873 24 A HN 0.115 nan 8.150 nan 0.000 0.492 25 Q N -1.294 118.517 119.800 0.019 0.000 2.348 25 Q HA 0.608 4.945 4.340 -0.005 0.000 0.271 25 Q C -0.151 175.997 176.000 0.246 0.000 1.067 25 Q CA -0.334 55.515 55.803 0.076 0.000 0.839 25 Q CB 2.227 30.959 28.738 -0.010 0.000 1.354 25 Q HN 0.370 nan 8.270 nan 0.000 0.447 26 G N 0.381 109.346 108.800 0.276 0.000 2.695 26 G HA2 0.568 4.525 3.960 -0.005 0.000 0.290 26 G HA3 0.568 4.525 3.960 -0.005 0.000 0.290 26 G C -2.141 172.910 174.900 0.251 0.000 1.410 26 G CA -0.637 44.582 45.100 0.199 0.000 0.844 26 G HN 0.397 nan 8.290 nan 0.000 0.478 27 L N 1.343 122.584 121.223 0.031 0.000 2.276 27 L HA 0.584 4.921 4.340 -0.005 0.000 0.286 27 L C -0.652 176.362 176.870 0.240 0.000 1.024 27 L CA -0.926 53.998 54.840 0.141 0.000 0.826 27 L CB 0.873 42.865 42.059 -0.111 0.000 1.211 27 L HN 0.614 nan 8.230 nan 0.000 0.422 28 W N 6.687 128.122 121.300 0.224 0.000 2.349 28 W HA 0.511 5.168 4.660 -0.005 0.000 0.309 28 W C -0.852 175.936 176.519 0.449 0.000 1.083 28 W CA -0.397 57.132 57.345 0.307 0.000 1.224 28 W CB 1.647 31.356 29.460 0.415 0.000 1.256 28 W HN 0.663 nan 8.180 nan 0.000 0.461 29 T N 2.973 117.594 114.554 0.111 0.000 2.924 29 T HA 0.782 5.129 4.350 -0.005 0.000 0.291 29 T C -0.912 173.949 174.700 0.270 0.000 1.045 29 T CA -0.548 61.664 62.100 0.187 0.000 1.015 29 T CB 2.239 71.107 68.868 -0.000 0.000 1.103 29 T HN 0.644 nan 8.240 nan 0.000 0.496 30 W N -0.166 121.119 121.300 -0.024 0.000 2.962 30 W HA 0.679 5.336 4.660 -0.005 0.000 0.405 30 W C -0.861 175.640 176.519 -0.029 0.000 1.121 30 W CA -0.621 56.700 57.345 -0.040 0.000 1.164 30 W CB -0.202 29.272 29.460 0.022 0.000 1.489 30 W HN 0.827 nan 8.180 nan 0.000 0.599 31 D N -0.279 120.200 120.400 0.132 0.000 3.775 31 D HA -0.250 4.387 4.640 -0.005 0.000 0.161 31 D C 0.133 176.399 176.300 -0.056 0.000 1.031 31 D CA 1.816 55.813 54.000 -0.005 0.000 1.081 31 D CB -1.235 39.483 40.800 -0.136 0.000 0.557 31 D HN 0.619 nan 8.370 nan 0.000 0.607 32 D N 1.118 121.449 120.400 -0.115 0.000 2.652 32 D HA 0.212 4.849 4.640 -0.005 0.000 0.247 32 D C 0.199 176.419 176.300 -0.133 0.000 1.232 32 D CA 0.193 54.126 54.000 -0.112 0.000 0.863 32 D CB -0.563 40.163 40.800 -0.123 0.000 1.023 32 D HN 0.296 nan 8.370 nan 0.000 0.474 33 V N -3.081 116.761 119.914 -0.120 0.000 2.713 33 V HA 0.285 4.402 4.120 -0.005 0.000 0.307 33 V C 1.532 177.562 176.094 -0.106 0.000 1.052 33 V CA -0.882 61.342 62.300 -0.128 0.000 0.967 33 V CB 2.542 34.291 31.823 -0.124 0.000 1.019 33 V HN -0.085 nan 8.190 nan 0.000 0.459 34 E N 1.572 121.696 120.200 -0.125 0.000 2.058 34 E HA -0.104 4.243 4.350 -0.005 0.000 0.194 34 E C 0.338 176.887 176.600 -0.084 0.000 0.997 34 E CA 1.277 57.613 56.400 -0.108 0.000 0.801 34 E CB 0.187 29.809 29.700 -0.131 0.000 0.746 34 E HN 0.716 nan 8.360 nan 0.000 0.450 35 K N 1.623 121.968 120.400 -0.092 0.000 2.579 35 K HA 0.327 4.644 4.320 -0.005 0.000 0.225 35 K C -2.624 173.909 176.600 -0.110 0.000 0.992 35 K CA -1.749 54.486 56.287 -0.086 0.000 1.018 35 K CB 1.783 34.235 32.500 -0.080 0.000 1.249 35 K HN 0.021 nan 8.250 nan 0.000 0.489 36 P HA -0.010 nan 4.420 nan 0.000 0.265 36 P C -0.365 176.780 177.300 -0.257 0.000 1.193 36 P CA 0.168 63.200 63.100 -0.113 0.000 0.765 36 P CB 0.546 32.239 31.700 -0.013 0.000 0.823 37 S N 1.988 117.375 115.700 -0.520 0.000 2.558 37 S HA 0.063 4.530 4.470 -0.005 0.000 0.291 37 S C 0.351 174.464 174.600 -0.811 0.000 1.306 37 S CA -0.017 57.623 58.200 -0.934 0.000 1.056 37 S CB -0.150 61.924 63.200 -1.876 0.000 0.836 37 S HN 0.452 nan 8.310 nan 0.000 0.504 38 E N 1.400 121.348 120.200 -0.419 0.000 2.410 38 E HA 0.494 4.841 4.350 -0.005 0.000 0.269 38 E C -0.898 175.888 176.600 0.311 0.000 0.937 38 E CA -1.373 55.054 56.400 0.044 0.000 0.793 38 E CB 0.611 30.337 29.700 0.043 0.000 1.314 38 E HN 0.486 nan 8.360 nan 0.000 0.447 39 N N 0.867 119.816 118.700 0.415 0.000 2.699 39 N HA -0.159 4.578 4.740 -0.005 0.000 0.257 39 N C -1.207 174.566 175.510 0.437 0.000 1.077 39 N CA 0.393 53.643 53.050 0.333 0.000 0.702 39 N CB -0.393 38.200 38.487 0.176 0.000 0.886 39 N HN 0.598 nan 8.380 nan 0.000 0.549 40 W N 2.976 124.423 121.300 0.246 0.000 2.257 40 W HA 0.068 4.725 4.660 -0.005 0.000 0.337 40 W C -1.391 175.089 176.519 -0.065 0.000 1.321 40 W CA -0.425 56.835 57.345 -0.141 0.000 1.267 40 W CB 0.416 29.607 29.460 -0.449 0.000 1.187 40 W HN 0.313 nan 8.180 nan 0.000 0.565 41 P HA -0.012 nan 4.420 nan 0.000 0.252 41 P C 0.757 177.830 177.300 -0.379 0.000 1.218 41 P CA 0.551 62.894 63.100 -1.262 0.000 0.807 41 P CB 0.357 31.251 31.700 -1.344 0.000 1.072 42 N N 0.813 119.430 118.700 -0.139 0.000 2.396 42 N HA -0.052 4.685 4.740 -0.005 0.000 0.180 42 N C 1.920 177.465 175.510 0.058 0.000 1.028 42 N CA 1.301 54.330 53.050 -0.036 0.000 0.893 42 N CB -0.703 37.766 38.487 -0.030 0.000 0.967 42 N HN 0.230 nan 8.380 nan 0.000 0.440 43 G N 0.515 109.422 108.800 0.180 0.000 2.559 43 G HA2 0.066 4.023 3.960 -0.005 0.000 0.216 43 G HA3 0.066 4.023 3.960 -0.005 0.000 0.216 43 G C 0.674 175.613 174.900 0.064 0.000 1.126 43 G CA 0.422 45.601 45.100 0.131 0.000 0.778 43 G HN 0.422 nan 8.290 nan 0.000 0.543 44 A N -0.240 122.725 122.820 0.242 0.000 2.492 44 A HA 0.392 4.710 4.320 -0.005 0.000 0.236 44 A C 0.093 177.684 177.584 0.011 0.000 1.078 44 A CA -0.294 51.853 52.037 0.183 0.000 0.773 44 A CB 0.266 19.433 19.000 0.278 0.000 1.023 44 A HN 0.470 nan 8.150 nan 0.000 0.504 45 L N 1.964 123.158 121.223 -0.047 0.000 2.325 45 L HA 0.320 4.657 4.340 -0.005 0.000 0.284 45 L C 0.786 177.536 176.870 -0.199 0.000 1.089 45 L CA 0.584 55.347 54.840 -0.130 0.000 0.836 45 L CB 0.428 42.385 42.059 -0.169 0.000 1.184 45 L HN 0.683 nan 8.230 nan 0.000 0.444 46 S N 3.666 119.279 115.700 -0.145 0.000 2.549 46 S HA 0.088 4.555 4.470 -0.005 0.000 0.286 46 S C 1.043 175.517 174.600 -0.211 0.000 1.314 46 S CA -0.013 58.118 58.200 -0.115 0.000 1.062 46 S CB 0.139 63.302 63.200 -0.062 0.000 0.865 46 S HN 0.545 nan 8.310 nan 0.000 0.498 47 F N 3.229 123.107 119.950 -0.120 0.000 2.780 47 F HA 0.100 4.625 4.527 -0.005 0.000 0.299 47 F C 2.036 177.719 175.800 -0.195 0.000 1.146 47 F CA 0.479 58.359 58.000 -0.199 0.000 1.428 47 F CB -0.067 38.754 39.000 -0.299 0.000 1.115 47 F HN 0.682 nan 8.300 nan 0.000 0.583 48 K N 0.153 120.557 120.400 0.007 0.000 2.074 48 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 48 K C 0.752 177.343 176.600 -0.015 0.000 1.048 48 K CA 2.267 58.549 56.287 -0.008 0.000 0.926 48 K CB -0.330 32.162 32.500 -0.013 0.000 0.713 48 K HN 0.015 nan 8.250 nan 0.000 0.444 49 D N 0.501 120.873 120.400 -0.047 0.000 2.388 49 D HA 0.221 4.858 4.640 -0.005 0.000 0.221 49 D C -0.550 175.700 176.300 -0.084 0.000 1.133 49 D CA 0.206 54.172 54.000 -0.057 0.000 0.831 49 D CB 0.544 41.303 40.800 -0.068 0.000 0.962 49 D HN 0.440 nan 8.370 nan 0.000 0.502 50 A N 0.923 123.705 122.820 -0.064 0.000 2.511 50 A HA 0.122 4.439 4.320 -0.005 0.000 0.242 50 A C 0.726 178.280 177.584 -0.050 0.000 1.069 50 A CA 0.181 52.183 52.037 -0.057 0.000 0.763 50 A CB 0.483 19.554 19.000 0.118 0.000 1.001 50 A HN -0.010 nan 8.150 nan 0.000 0.498 51 K N 0.706 120.901 120.400 -0.341 0.000 2.098 51 K HA 0.504 4.821 4.320 -0.005 0.000 0.244 51 K C -0.236 176.102 176.600 -0.436 0.000 1.014 51 K CA -0.386 55.621 56.287 -0.467 0.000 0.917 51 K CB 0.726 32.767 32.500 -0.766 0.000 1.072 51 K HN 0.638 nan 8.250 nan 0.000 0.477 52 K N 0.820 121.105 120.400 -0.191 0.000 2.426 52 K HA 0.201 4.519 4.320 -0.005 0.000 0.251 52 K C -1.613 175.117 176.600 0.217 0.000 0.941 52 K CA -0.506 55.770 56.287 -0.019 0.000 0.808 52 K CB 1.241 33.658 32.500 -0.138 0.000 1.265 52 K HN 0.699 nan 8.250 nan 0.000 0.432 53 D N -0.037 120.539 120.400 0.293 0.000 2.904 53 D HA 0.252 4.889 4.640 -0.005 0.000 0.290 53 D C -0.011 176.399 176.300 0.185 0.000 1.180 53 D CA -0.380 53.781 54.000 0.267 0.000 1.065 53 D CB 0.122 41.120 40.800 0.329 0.000 1.386 53 D HN 0.351 nan 8.370 nan 0.000 0.599 54 D N -1.460 119.044 120.400 0.173 0.000 2.218 54 D HA -0.125 4.512 4.640 -0.005 0.000 0.204 54 D C 1.218 177.619 176.300 0.169 0.000 0.976 54 D CA 1.035 55.112 54.000 0.129 0.000 0.853 54 D CB -0.149 40.709 40.800 0.097 0.000 0.939 54 D HN 0.368 nan 8.370 nan 0.000 0.481 55 Y N 0.147 120.519 120.300 0.121 0.000 2.347 55 Y HA 0.230 4.777 4.550 -0.005 0.000 0.294 55 Y C 1.261 177.245 175.900 0.141 0.000 1.117 55 Y CA 1.346 59.532 58.100 0.144 0.000 1.184 55 Y CB 0.504 39.116 38.460 0.252 0.000 1.047 55 Y HN -0.003 nan 8.280 nan 0.000 0.546 56 G N -2.109 106.801 108.800 0.184 0.000 2.398 56 G HA2 0.031 3.988 3.960 -0.005 0.000 0.251 56 G HA3 0.031 3.988 3.960 -0.005 0.000 0.251 56 G C -1.667 173.293 174.900 0.099 0.000 1.277 56 G CA -0.778 44.335 45.100 0.021 0.000 0.927 56 G HN -0.024 nan 8.290 nan 0.000 0.477 57 Y N 0.172 120.602 120.300 0.216 0.000 2.295 57 Y HA 0.609 5.157 4.550 -0.003 0.000 0.331 57 Y C 0.505 176.586 175.900 0.301 0.000 1.311 57 Y CA 0.619 58.839 58.100 0.201 0.000 1.430 57 Y CB 0.965 39.550 38.460 0.208 0.000 1.339 57 Y HN 0.738 nan 8.280 nan 0.000 0.552 58 Y N -1.160 119.290 120.300 0.250 0.000 2.552 58 Y HA 0.741 5.288 4.550 -0.006 0.000 0.337 58 Y C -2.411 173.450 175.900 -0.066 0.000 1.094 58 Y CA -1.691 56.392 58.100 -0.029 0.000 1.028 58 Y CB 0.792 39.013 38.460 -0.397 0.000 1.321 58 Y HN 0.359 nan 8.280 nan 0.000 0.456 59 L N 3.460 124.675 121.223 -0.013 0.000 2.401 59 L HA 0.521 4.858 4.340 -0.005 0.000 0.266 59 L C -1.249 175.589 176.870 -0.052 0.000 0.991 59 L CA -1.025 53.740 54.840 -0.124 0.000 0.818 59 L CB 2.046 43.926 42.059 -0.299 0.000 1.321 59 L HN 0.769 nan 8.230 nan 0.000 0.413 60 D N 2.194 122.584 120.400 -0.017 0.000 2.256 60 D HA 0.491 5.128 4.640 -0.005 0.000 0.240 60 D C -0.666 175.741 176.300 0.179 0.000 1.062 60 D CA -0.136 53.904 54.000 0.066 0.000 0.832 60 D CB 2.580 43.389 40.800 0.016 0.000 1.135 60 D HN 0.073 nan 8.370 nan 0.000 0.484 61 V N 2.912 122.944 119.914 0.198 0.000 2.417 61 V HA 0.164 4.281 4.120 -0.005 0.000 0.291 61 V C 0.485 176.573 176.094 -0.010 0.000 1.024 61 V CA -0.890 61.468 62.300 0.096 0.000 0.861 61 V CB 2.098 33.916 31.823 -0.009 0.000 0.985 61 V HN 0.278 nan 8.190 nan 0.000 0.436 62 K N 4.725 124.980 120.400 -0.243 0.000 2.379 62 K HA 0.355 4.672 4.320 -0.005 0.000 0.284 62 K C -0.610 175.784 176.600 -0.344 0.000 1.044 62 K CA -0.070 55.812 56.287 -0.674 0.000 0.974 62 K CB 0.569 32.687 32.500 -0.637 0.000 0.962 62 K HN 0.549 nan 8.250 nan 0.000 0.474 63 L N 3.465 124.500 121.223 -0.312 0.000 2.375 63 L HA 0.221 4.558 4.340 -0.005 0.000 0.271 63 L C 1.192 177.966 176.870 -0.161 0.000 1.107 63 L CA -0.240 54.489 54.840 -0.185 0.000 0.806 63 L CB 0.732 42.719 42.059 -0.120 0.000 1.146 63 L HN 0.474 nan 8.230 nan 0.000 0.447 64 K N 2.024 122.348 120.400 -0.125 0.000 2.737 64 K HA 0.246 4.563 4.320 -0.005 0.000 0.251 64 K C -0.227 176.325 176.600 -0.080 0.000 1.280 64 K CA -0.147 56.083 56.287 -0.096 0.000 1.219 64 K CB -0.265 32.187 32.500 -0.080 0.000 1.587 64 K HN 0.784 nan 8.250 nan 0.000 0.279 65 G N 1.042 109.793 108.800 -0.082 0.000 2.696 65 G HA2 0.225 4.182 3.960 -0.005 0.000 0.295 65 G HA3 0.225 4.182 3.960 -0.005 0.000 0.295 65 G C -0.984 173.885 174.900 -0.050 0.000 1.398 65 G CA -0.653 44.408 45.100 -0.065 0.000 0.920 65 G HN 0.242 nan 8.290 nan 0.000 0.492 66 E N 0.147 120.325 120.200 -0.037 0.000 2.849 66 E HA 0.185 4.532 4.350 -0.005 0.000 0.257 66 E C -0.204 176.375 176.600 -0.035 0.000 1.306 66 E CA -0.477 55.901 56.400 -0.037 0.000 1.058 66 E CB 0.645 30.328 29.700 -0.028 0.000 1.249 66 E HN 0.340 nan 8.360 nan 0.000 0.638 67 Q N 0.300 120.080 119.800 -0.033 0.000 3.150 67 Q HA 0.323 4.661 4.340 -0.005 0.000 0.297 67 Q C -0.538 175.434 176.000 -0.047 0.000 1.382 67 Q CA -0.352 55.430 55.803 -0.035 0.000 1.059 67 Q CB 0.097 28.819 28.738 -0.028 0.000 1.559 67 Q HN 0.374 nan 8.270 nan 0.000 0.548 68 A N 1.423 124.209 122.820 -0.057 0.000 2.546 68 A HA 0.072 4.389 4.320 -0.005 0.000 0.243 68 A C 1.021 178.552 177.584 -0.087 0.000 1.063 68 A CA 0.467 52.456 52.037 -0.080 0.000 0.757 68 A CB 0.258 19.201 19.000 -0.094 0.000 0.991 68 A HN 0.579 nan 8.150 nan 0.000 0.503 69 K N 0.879 121.216 120.400 -0.104 0.000 2.585 69 K HA 0.168 4.485 4.320 -0.005 0.000 0.210 69 K C 0.317 176.834 176.600 -0.139 0.000 1.504 69 K CA 0.186 56.411 56.287 -0.103 0.000 1.029 69 K CB 0.315 32.774 32.500 -0.069 0.000 1.332 69 K HN 0.590 nan 8.250 nan 0.000 0.569 70 K N 1.685 121.992 120.400 -0.155 0.000 2.450 70 K HA 0.347 4.665 4.320 -0.005 0.000 0.257 70 K C -1.506 174.941 176.600 -0.254 0.000 0.953 70 K CA -0.655 55.523 56.287 -0.181 0.000 0.844 70 K CB 1.081 33.504 32.500 -0.129 0.000 1.103 70 K HN -0.020 nan 8.250 nan 0.000 0.429 71 I N 2.846 123.220 120.570 -0.327 0.000 2.355 71 I HA 0.219 4.386 4.170 -0.005 0.000 0.288 71 I C -0.439 175.511 176.117 -0.278 0.000 0.999 71 I CA -0.108 60.975 61.300 -0.361 0.000 1.163 71 I CB 1.890 39.541 38.000 -0.581 0.000 1.316 71 I HN 0.416 nan 8.210 nan 0.000 0.454 72 S N 6.348 121.748 115.700 -0.500 0.000 2.537 72 S HA 0.899 5.366 4.470 -0.005 0.000 0.301 72 S C -0.665 173.402 174.600 -0.888 0.000 1.092 72 S CA -0.564 57.086 58.200 -0.918 0.000 1.048 72 S CB 1.414 63.571 63.200 -1.739 0.000 1.053 72 S HN 0.476 nan 8.310 nan 0.000 0.501 73 F N 0.115 119.540 119.950 -0.874 0.000 2.770 73 F HA 0.800 5.324 4.527 -0.005 0.000 0.313 73 F C -2.025 173.879 175.800 0.173 0.000 1.154 73 F CA -1.523 56.352 58.000 -0.209 0.000 0.923 73 F CB 0.592 39.551 39.000 -0.069 0.000 1.301 73 F HN 0.519 nan 8.300 nan 0.000 0.449 74 L N -0.084 121.484 121.223 0.575 0.000 2.568 74 L HA 0.798 5.135 4.340 -0.005 0.000 0.257 74 L C -1.621 175.523 176.870 0.457 0.000 1.024 74 L CA -1.181 53.908 54.840 0.417 0.000 0.854 74 L CB 1.952 44.264 42.059 0.422 0.000 1.460 74 L HN 0.724 nan 8.230 nan 0.000 0.409 75 I N 2.547 123.288 120.570 0.284 0.000 2.336 75 I HA 0.489 4.656 4.170 -0.005 0.000 0.292 75 I C -0.559 175.653 176.117 0.157 0.000 0.991 75 I CA -0.279 61.172 61.300 0.252 0.000 1.227 75 I CB 1.308 39.382 38.000 0.125 0.000 1.366 75 I HN 0.916 nan 8.210 nan 0.000 0.466 76 N N 4.618 123.401 118.700 0.139 0.000 2.619 76 N HA 0.511 5.248 4.740 -0.005 0.000 0.294 76 N C -1.155 174.325 175.510 -0.051 0.000 1.279 76 N CA -0.813 52.239 53.050 0.005 0.000 0.867 76 N CB 0.844 39.168 38.487 -0.271 0.000 1.329 76 N HN 0.569 nan 8.380 nan 0.000 0.557 77 N N -3.095 115.537 118.700 -0.115 0.000 2.577 77 N HA 0.295 5.032 4.740 -0.005 0.000 0.285 77 N C 0.346 175.752 175.510 -0.173 0.000 1.309 77 N CA -0.233 52.757 53.050 -0.101 0.000 0.798 77 N CB 0.245 38.703 38.487 -0.050 0.000 1.463 77 N HN 0.641 nan 8.380 nan 0.000 0.518 78 T N -3.758 110.724 114.554 -0.121 0.000 3.007 78 T HA 0.300 4.647 4.350 -0.005 0.000 0.270 78 T C 0.523 175.149 174.700 -0.124 0.000 1.107 78 T CA 0.732 62.753 62.100 -0.130 0.000 1.118 78 T CB -0.431 68.392 68.868 -0.076 0.000 0.889 78 T HN 0.988 nan 8.240 nan 0.000 0.506 79 A N -0.474 122.292 122.820 -0.088 0.000 2.521 79 A HA 0.620 4.937 4.320 -0.005 0.000 0.298 79 A C 0.018 177.595 177.584 -0.012 0.000 1.044 79 A CA -0.424 51.580 52.037 -0.056 0.000 0.911 79 A CB 0.530 19.510 19.000 -0.034 0.000 1.376 79 A HN 0.605 nan 8.150 nan 0.000 0.392 80 G N 1.742 110.559 108.800 0.029 0.000 4.831 80 G HA2 0.456 4.414 3.960 -0.005 0.000 0.231 80 G HA3 0.456 4.414 3.960 -0.005 0.000 0.231 80 G C -0.390 174.640 174.900 0.216 0.000 1.006 80 G CA -0.348 44.782 45.100 0.050 0.000 0.792 80 G HN 0.545 nan 8.290 nan 0.000 0.546 81 K N 0.773 121.244 120.400 0.119 0.000 2.118 81 K HA 0.327 4.644 4.320 -0.005 0.000 0.267 81 K C -0.070 176.661 176.600 0.218 0.000 0.991 81 K CA -0.712 55.663 56.287 0.147 0.000 0.916 81 K CB 1.092 33.631 32.500 0.066 0.000 1.041 81 K HN 0.181 nan 8.250 nan 0.000 0.455 82 N N 3.649 122.466 118.700 0.196 0.000 2.521 82 N HA 0.085 4.822 4.740 -0.005 0.000 0.236 82 N C 0.228 175.784 175.510 0.077 0.000 1.067 82 N CA 0.114 53.268 53.050 0.173 0.000 0.939 82 N CB 0.249 38.779 38.487 0.071 0.000 1.201 82 N HN 0.568 nan 8.380 nan 0.000 0.511 83 L N 1.678 122.929 121.223 0.048 0.000 2.109 83 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 83 L C 1.996 178.807 176.870 -0.098 0.000 1.086 83 L CA 1.360 56.192 54.840 -0.014 0.000 0.760 83 L CB -0.382 41.653 42.059 -0.040 0.000 0.910 83 L HN 0.571 nan 8.230 nan 0.000 0.437 84 T N -3.475 110.974 114.554 -0.176 0.000 3.037 84 T HA 0.412 4.759 4.350 -0.005 0.000 0.252 84 T C 1.021 175.693 174.700 -0.047 0.000 1.073 84 T CA 0.297 62.192 62.100 -0.342 0.000 1.091 84 T CB 0.330 68.936 68.868 -0.437 0.000 0.935 84 T HN 0.440 nan 8.240 nan 0.000 0.488 85 G N 1.517 110.319 108.800 0.005 0.000 2.746 85 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.685 85 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.685 85 G C -1.524 173.402 174.900 0.043 0.000 1.350 85 G CA -0.649 44.471 45.100 0.033 0.000 0.837 85 G HN 0.367 nan 8.290 nan 0.000 0.564 86 D N 1.410 121.856 120.400 0.077 0.000 2.351 86 D HA 0.491 5.128 4.640 -0.005 0.000 0.251 86 D C 0.586 176.858 176.300 -0.047 0.000 1.137 86 D CA 0.333 54.428 54.000 0.159 0.000 0.879 86 D CB 1.141 42.121 40.800 0.300 0.000 1.181 86 D HN 0.381 nan 8.370 nan 0.000 0.448 87 K N 0.930 121.141 120.400 -0.315 0.000 2.328 87 K HA 0.637 4.954 4.320 -0.005 0.000 0.246 87 K C -0.587 175.596 176.600 -0.695 0.000 0.955 87 K CA -0.873 55.067 56.287 -0.579 0.000 0.817 87 K CB 2.361 34.244 32.500 -1.029 0.000 1.208 87 K HN 0.195 nan 8.250 nan 0.000 0.432 88 S N 0.231 115.679 115.700 -0.420 0.000 2.546 88 S HA 0.588 5.056 4.470 -0.005 0.000 0.274 88 S C -1.043 173.507 174.600 -0.083 0.000 1.121 88 S CA -0.759 57.278 58.200 -0.273 0.000 0.887 88 S CB 1.966 65.048 63.200 -0.198 0.000 1.094 88 S HN 0.260 nan 8.310 nan 0.000 0.474 89 V N 1.983 121.887 119.914 -0.016 0.000 2.604 89 V HA 0.533 4.650 4.120 -0.005 0.000 0.305 89 V C -0.361 175.681 176.094 -0.087 0.000 1.043 89 V CA -0.748 61.560 62.300 0.013 0.000 0.888 89 V CB 1.829 33.708 31.823 0.093 0.000 0.995 89 V HN 0.820 nan 8.190 nan 0.000 0.429 90 E N 2.407 122.581 120.200 -0.042 0.000 2.151 90 E HA 0.355 4.702 4.350 -0.005 0.000 0.275 90 E C -0.755 175.823 176.600 -0.036 0.000 0.936 90 E CA -0.819 55.544 56.400 -0.061 0.000 0.777 90 E CB 1.798 31.478 29.700 -0.035 0.000 1.108 90 E HN 0.524 nan 8.360 nan 0.000 0.401 91 K N 3.197 123.557 120.400 -0.067 0.000 2.453 91 K HA -0.020 4.297 4.320 -0.005 0.000 0.280 91 K C 1.180 177.736 176.600 -0.073 0.000 1.045 91 K CA 0.041 56.297 56.287 -0.052 0.000 1.059 91 K CB 0.540 33.005 32.500 -0.058 0.000 0.901 91 K HN 0.458 nan 8.250 nan 0.000 0.475 92 L N 2.639 123.799 121.223 -0.105 0.000 2.056 92 L HA -0.088 4.249 4.340 -0.005 0.000 0.207 92 L C 0.906 177.707 176.870 -0.116 0.000 1.078 92 L CA 0.767 55.557 54.840 -0.084 0.000 0.749 92 L CB -0.314 41.713 42.059 -0.053 0.000 0.901 92 L HN 0.453 nan 8.230 nan 0.000 0.433 93 V N -6.781 112.995 119.914 -0.229 0.000 3.130 93 V HA 0.376 4.494 4.120 -0.005 0.000 0.310 93 V C -2.196 173.790 176.094 -0.180 0.000 1.158 93 V CA -1.710 60.485 62.300 -0.176 0.000 1.029 93 V CB 1.134 32.857 31.823 -0.167 0.000 1.057 93 V HN -0.218 nan 8.190 nan 0.000 0.436 94 P HA -0.172 nan 4.420 nan 0.000 0.217 94 P C 1.284 178.537 177.300 -0.079 0.000 1.148 94 P CA 1.904 64.961 63.100 -0.072 0.000 0.834 94 P CB 0.055 31.730 31.700 -0.041 0.000 0.783 95 K N -1.044 119.289 120.400 -0.112 0.000 2.418 95 K HA 0.024 4.341 4.320 -0.005 0.000 0.195 95 K C 0.970 177.482 176.600 -0.147 0.000 1.035 95 K CA 0.116 56.360 56.287 -0.073 0.000 1.003 95 K CB -0.698 31.805 32.500 0.005 0.000 0.793 95 K HN 0.214 nan 8.250 nan 0.000 0.494 96 M N 3.971 123.316 119.600 -0.424 0.000 2.390 96 M HA -0.048 4.429 4.480 -0.005 0.000 0.353 96 M C -0.226 176.025 176.300 -0.081 0.000 1.623 96 M CA 0.558 55.548 55.300 -0.517 0.000 1.065 96 M CB 0.335 32.531 32.600 -0.673 0.000 2.025 96 M HN 0.229 nan 8.290 nan 0.000 0.461 97 N N 2.982 121.589 118.700 -0.154 0.000 2.118 97 N HA 0.218 4.955 4.740 -0.005 0.000 0.226 97 N C -1.252 173.642 175.510 -1.026 0.000 1.305 97 N CA -0.330 52.473 53.050 -0.413 0.000 0.890 97 N CB 0.561 38.959 38.487 -0.148 0.000 1.118 97 N HN 0.705 nan 8.380 nan 0.000 0.511 98 E N -0.245 119.406 120.200 -0.915 0.000 2.366 98 E HA 0.760 5.107 4.350 -0.005 0.000 0.278 98 E C -1.560 174.764 176.600 -0.460 0.000 0.923 98 E CA -1.130 54.755 56.400 -0.857 0.000 0.761 98 E CB 2.459 31.847 29.700 -0.521 0.000 1.231 98 E HN 0.199 nan 8.360 nan 0.000 0.443 99 A N 1.814 124.418 122.820 -0.359 0.000 2.515 99 A HA 0.739 5.056 4.320 -0.005 0.000 0.296 99 A C -1.803 175.735 177.584 -0.076 0.000 1.094 99 A CA -0.690 51.410 52.037 0.104 0.000 0.718 99 A CB 1.523 20.744 19.000 0.368 0.000 1.307 99 A HN 0.541 nan 8.150 nan 0.000 0.408 100 W N 1.495 122.899 121.300 0.174 0.000 2.656 100 W HA 0.464 5.121 4.660 -0.005 0.000 0.327 100 W C -1.061 175.672 176.519 0.357 0.000 1.041 100 W CA -0.501 56.950 57.345 0.177 0.000 1.229 100 W CB 1.840 31.206 29.460 -0.156 0.000 1.397 100 W HN 0.472 nan 8.180 nan 0.000 0.479 101 L N 5.248 126.835 121.223 0.608 0.000 2.287 101 L HA 0.141 4.478 4.340 -0.005 0.000 0.287 101 L C 0.369 177.624 176.870 0.642 0.000 1.022 101 L CA -0.159 55.040 54.840 0.599 0.000 0.814 101 L CB 0.879 43.270 42.059 0.553 0.000 1.217 101 L HN 0.515 nan 8.230 nan 0.000 0.420 102 D N 2.519 123.271 120.400 0.586 0.000 2.478 102 D HA 0.001 4.638 4.640 -0.005 0.000 0.274 102 D C 0.789 177.239 176.300 0.250 0.000 1.234 102 D CA -0.336 53.929 54.000 0.443 0.000 1.069 102 D CB 0.441 41.476 40.800 0.392 0.000 1.113 102 D HN 0.596 nan 8.370 nan 0.000 0.571 103 Q N -1.027 118.828 119.800 0.092 0.000 2.226 103 Q HA -0.129 4.208 4.340 -0.005 0.000 0.204 103 Q C 0.150 175.953 176.000 -0.328 0.000 0.975 103 Q CA 1.530 57.298 55.803 -0.060 0.000 0.866 103 Q CB -0.208 28.497 28.738 -0.055 0.000 0.915 103 Q HN 0.374 nan 8.270 nan 0.000 0.440 104 D N -0.063 120.201 120.400 -0.226 0.000 2.342 104 D HA 0.028 4.665 4.640 -0.005 0.000 0.221 104 D C -0.549 175.580 176.300 -0.286 0.000 1.101 104 D CA -0.139 53.654 54.000 -0.346 0.000 0.837 104 D CB -0.049 40.695 40.800 -0.094 0.000 0.938 104 D HN 0.408 nan 8.370 nan 0.000 0.508 105 Y N -0.342 120.057 120.300 0.166 0.000 3.825 105 Y HA -0.300 4.248 4.550 -0.005 0.000 0.221 105 Y C 0.434 176.420 175.900 0.143 0.000 1.195 105 Y CA -0.018 58.186 58.100 0.174 0.000 1.699 105 Y CB -2.384 36.156 38.460 0.133 0.000 1.531 105 Y HN -0.081 nan 8.280 nan 0.000 0.640 106 K N 0.704 121.250 120.400 0.243 0.000 2.185 106 K HA 0.548 4.865 4.320 -0.005 0.000 0.271 106 K C 0.007 176.644 176.600 0.061 0.000 1.013 106 K CA -0.540 55.794 56.287 0.078 0.000 0.943 106 K CB 1.273 33.782 32.500 0.016 0.000 0.998 106 K HN 0.032 nan 8.250 nan 0.000 0.468 107 V N 4.156 123.963 119.914 -0.179 0.000 2.435 107 V HA 0.442 4.559 4.120 -0.005 0.000 0.290 107 V C -0.719 175.122 176.094 -0.422 0.000 1.030 107 V CA -0.662 61.610 62.300 -0.046 0.000 0.881 107 V CB 0.391 32.274 31.823 0.101 0.000 0.983 107 V HN 0.508 nan 8.190 nan 0.000 0.445 108 F N 1.260 121.278 119.950 0.112 0.000 2.577 108 F HA 0.425 4.950 4.527 -0.003 0.000 0.318 108 F C 1.156 176.991 175.800 0.059 0.000 1.065 108 F CA -0.722 57.220 58.000 -0.096 0.000 0.929 108 F CB 2.242 40.918 39.000 -0.539 0.000 1.237 108 F HN 0.457 nan 8.300 nan 0.000 0.468 109 S N -0.165 115.654 115.700 0.199 0.000 2.631 109 S HA 0.182 4.649 4.470 -0.005 0.000 0.217 109 S C -0.495 174.306 174.600 0.335 0.000 0.958 109 S CA 0.047 58.451 58.200 0.341 0.000 0.920 109 S CB -1.079 62.314 63.200 0.321 0.000 0.776 109 S HN 0.586 nan 8.310 nan 0.000 0.517 110 Y N -1.560 118.797 120.300 0.095 0.000 2.655 110 Y HA 0.633 5.179 4.550 -0.006 0.000 0.336 110 Y C -0.608 174.576 175.900 -1.193 0.000 1.154 110 Y CA -1.605 56.181 58.100 -0.524 0.000 1.055 110 Y CB 0.508 38.815 38.460 -0.256 0.000 1.295 110 Y HN -0.013 nan 8.280 nan 0.000 0.465 111 E N 4.335 123.461 120.200 -1.790 0.000 2.265 111 E HA 0.207 4.554 4.350 -0.005 0.000 0.272 111 E C -2.382 173.799 176.600 -0.697 0.000 1.067 111 E CA -2.003 53.323 56.400 -1.789 0.000 0.900 111 E CB 0.647 29.475 29.700 -1.453 0.000 1.017 111 E HN 0.385 nan 8.360 nan 0.000 0.431 112 P HA 0.036 nan 4.420 nan 0.000 0.275 112 P C -0.778 176.402 177.300 -0.199 0.000 1.228 112 P CA -0.185 62.666 63.100 -0.415 0.000 0.786 112 P CB 0.919 32.179 31.700 -0.734 0.000 0.927 113 Q N 1.621 121.334 119.800 -0.145 0.000 2.204 113 Q HA 0.494 4.831 4.340 -0.005 0.000 0.254 113 Q C -2.046 173.907 176.000 -0.079 0.000 0.981 113 Q CA -2.040 53.695 55.803 -0.113 0.000 0.897 113 Q CB -0.538 28.110 28.738 -0.149 0.000 1.273 113 Q HN 0.355 nan 8.270 nan 0.000 0.464 114 P HA 0.072 nan 4.420 nan 0.000 0.267 114 P C -0.882 176.386 177.300 -0.054 0.000 1.200 114 P CA 0.017 63.089 63.100 -0.047 0.000 0.772 114 P CB 0.268 31.942 31.700 -0.043 0.000 0.855 115 A N 2.218 125.014 122.820 -0.040 0.000 2.547 115 A HA 0.401 4.718 4.320 -0.005 0.000 0.233 115 A C 1.424 178.982 177.584 -0.044 0.000 1.067 115 A CA 0.535 52.550 52.037 -0.036 0.000 0.763 115 A CB -1.194 17.793 19.000 -0.021 0.000 1.007 115 A HN 0.993 nan 8.150 nan 0.000 0.506 116 G N 0.639 109.412 108.800 -0.046 0.000 2.221 116 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.265 116 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.265 116 G C 0.184 175.032 174.900 -0.086 0.000 1.041 116 G CA 0.616 45.682 45.100 -0.057 0.000 0.807 116 G HN 1.492 nan 8.290 nan 0.000 0.502 117 T N -1.360 113.130 114.554 -0.106 0.000 2.923 117 T HA 0.562 4.909 4.350 -0.005 0.000 0.311 117 T C -0.775 173.812 174.700 -0.188 0.000 1.183 117 T CA -0.084 61.925 62.100 -0.152 0.000 1.020 117 T CB 2.796 71.584 68.868 -0.134 0.000 1.165 117 T HN 0.975 nan 8.240 nan 0.000 0.482 118 V N 3.021 122.766 119.914 -0.282 0.000 2.409 118 V HA 0.607 4.724 4.120 -0.005 0.000 0.291 118 V C -0.148 175.729 176.094 -0.361 0.000 1.020 118 V CA -0.937 61.162 62.300 -0.335 0.000 0.848 118 V CB 1.271 32.825 31.823 -0.447 0.000 0.990 118 V HN 0.790 nan 8.190 nan 0.000 0.430 119 R N 5.180 125.482 120.500 -0.330 0.000 2.267 119 R HA 0.519 4.857 4.340 -0.005 0.000 0.319 119 R C -1.225 174.845 176.300 -0.383 0.000 1.067 119 R CA -0.325 55.589 56.100 -0.311 0.000 0.936 119 R CB 1.182 31.282 30.300 -0.333 0.000 1.006 119 R HN 0.604 nan 8.270 nan 0.000 0.452 120 V N 6.234 125.979 119.914 -0.282 0.000 2.334 120 V HA 0.174 4.291 4.120 -0.005 0.000 0.267 120 V C -0.119 175.947 176.094 -0.047 0.000 1.040 120 V CA -0.715 61.423 62.300 -0.271 0.000 0.866 120 V CB 0.989 32.633 31.823 -0.298 0.000 1.019 120 V HN 0.809 nan 8.190 nan 0.000 0.468 121 N N 3.801 122.398 118.700 -0.173 0.000 2.455 121 N HA 0.329 5.067 4.740 -0.005 0.000 0.280 121 N C -1.276 174.329 175.510 0.159 0.000 1.055 121 N CA -0.367 52.709 53.050 0.044 0.000 0.961 121 N CB 2.079 40.570 38.487 0.007 0.000 1.121 121 N HN 0.611 nan 8.380 nan 0.000 0.476 122 Y N 2.766 123.028 120.300 -0.063 0.000 2.346 122 Y HA 0.276 4.823 4.550 -0.006 0.000 0.332 122 Y C -1.526 174.397 175.900 0.038 0.000 0.985 122 Y CA -1.347 56.631 58.100 -0.203 0.000 1.112 122 Y CB 0.498 38.383 38.460 -0.959 0.000 1.170 122 Y HN 0.454 nan 8.280 nan 0.000 0.447 123 Y N 6.474 126.669 120.300 -0.175 0.000 2.352 123 Y HA 0.673 5.220 4.550 -0.005 0.000 0.339 123 Y C -0.948 174.674 175.900 -0.463 0.000 0.992 123 Y CA -0.879 57.135 58.100 -0.144 0.000 1.100 123 Y CB 0.943 39.429 38.460 0.044 0.000 1.192 123 Y HN 0.575 nan 8.280 nan 0.000 0.458 124 R N 4.549 124.355 120.500 -1.158 0.000 2.387 124 R HA 0.233 4.571 4.340 -0.005 0.000 0.314 124 R C 0.561 176.082 176.300 -1.299 0.000 0.958 124 R CA -0.414 54.994 56.100 -1.153 0.000 0.846 124 R CB 1.644 31.291 30.300 -1.088 0.000 1.147 124 R HN 0.844 nan 8.270 nan 0.000 0.447 125 T N 1.078 115.162 114.554 -0.784 0.000 2.759 125 T HA -0.182 4.165 4.350 -0.005 0.000 0.269 125 T C 0.798 175.291 174.700 -0.345 0.000 1.042 125 T CA 1.924 63.783 62.100 -0.401 0.000 1.140 125 T CB -0.193 68.599 68.868 -0.126 0.000 0.864 125 T HN 0.719 nan 8.240 nan 0.000 0.455 126 D N -0.013 120.163 120.400 -0.372 0.000 2.403 126 D HA 0.442 5.079 4.640 -0.005 0.000 0.278 126 D C 1.140 177.182 176.300 -0.430 0.000 1.230 126 D CA 0.239 54.054 54.000 -0.308 0.000 1.062 126 D CB -0.656 40.004 40.800 -0.233 0.000 1.119 126 D HN 0.319 nan 8.370 nan 0.000 0.557 127 G N -0.535 108.067 108.800 -0.330 0.000 2.606 127 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.285 127 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.285 127 G C -0.072 174.502 174.900 -0.543 0.000 1.311 127 G CA 0.527 45.398 45.100 -0.380 0.000 0.922 127 G HN 1.514 nan 8.290 nan 0.000 0.559 128 N N -1.906 116.484 118.700 -0.517 0.000 3.848 128 N HA -0.082 4.655 4.740 -0.005 0.000 0.271 128 N C 0.208 175.545 175.510 -0.287 0.000 0.986 128 N CA 1.789 54.687 53.050 -0.254 0.000 0.684 128 N CB -1.418 36.955 38.487 -0.191 0.000 1.328 128 N HN 1.778 nan 8.380 nan 0.000 0.605 129 Y N -1.729 118.537 120.300 -0.057 0.000 2.742 129 Y HA -0.328 4.220 4.550 -0.003 0.000 0.473 129 Y C -0.405 175.519 175.900 0.040 0.000 1.257 129 Y CA 0.560 58.650 58.100 -0.017 0.000 2.576 129 Y CB -1.222 37.202 38.460 -0.060 0.000 1.100 129 Y HN 0.497 nan 8.280 nan 0.000 0.573 130 D N 2.805 123.308 120.400 0.173 0.000 2.453 130 D HA 0.428 5.065 4.640 -0.005 0.000 0.238 130 D C -1.091 175.253 176.300 0.073 0.000 1.088 130 D CA -0.529 53.537 54.000 0.111 0.000 0.854 130 D CB 1.550 42.395 40.800 0.076 0.000 1.076 130 D HN 0.304 nan 8.370 nan 0.000 0.533 131 K N 1.991 122.436 120.400 0.075 0.000 2.562 131 K HA 0.234 4.551 4.320 -0.005 0.000 0.206 131 K C -0.314 176.366 176.600 0.133 0.000 1.033 131 K CA -0.744 55.596 56.287 0.089 0.000 1.029 131 K CB 1.335 33.864 32.500 0.048 0.000 1.393 131 K HN -0.044 nan 8.250 nan 0.000 0.539 132 K N 1.530 122.063 120.400 0.221 0.000 2.159 132 K HA 0.448 4.765 4.320 -0.005 0.000 0.266 132 K C -0.098 176.747 176.600 0.407 0.000 0.975 132 K CA -0.403 56.088 56.287 0.339 0.000 0.865 132 K CB 1.750 34.532 32.500 0.468 0.000 1.087 132 K HN 0.620 nan 8.250 nan 0.000 0.446 133 S N 1.446 117.359 115.700 0.356 0.000 2.607 133 S HA 0.618 5.085 4.470 -0.005 0.000 0.273 133 S C -1.370 173.327 174.600 0.162 0.000 1.148 133 S CA -0.991 57.306 58.200 0.162 0.000 0.833 133 S CB 1.400 64.645 63.200 0.076 0.000 1.130 133 S HN 0.314 nan 8.310 nan 0.000 0.470 134 L N 2.326 123.520 121.223 -0.049 0.000 2.313 134 L HA 0.597 4.934 4.340 -0.005 0.000 0.283 134 L C -1.149 175.896 176.870 0.292 0.000 1.013 134 L CA -0.399 54.511 54.840 0.117 0.000 0.816 134 L CB 1.294 43.284 42.059 -0.116 0.000 1.236 134 L HN 0.875 nan 8.230 nan 0.000 0.419 135 W N 7.411 128.863 121.300 0.254 0.000 2.349 135 W HA 0.406 5.065 4.660 -0.003 0.000 0.309 135 W C -1.587 175.203 176.519 0.452 0.000 1.083 135 W CA -0.492 57.029 57.345 0.294 0.000 1.224 135 W CB 1.382 31.099 29.460 0.428 0.000 1.256 135 W HN 0.635 nan 8.180 nan 0.000 0.461 136 Y N 4.440 124.823 120.300 0.139 0.000 2.615 136 Y HA 0.796 5.342 4.550 -0.006 0.000 0.341 136 Y C -1.472 174.586 175.900 0.264 0.000 1.089 136 Y CA -1.848 56.352 58.100 0.165 0.000 1.049 136 Y CB 0.842 39.387 38.460 0.143 0.000 1.296 136 Y HN 0.426 nan 8.280 nan 0.000 0.470 137 W N -0.733 120.821 121.300 0.423 0.000 2.959 137 W HA 0.721 5.378 4.660 -0.005 0.000 0.358 137 W C -0.216 176.515 176.519 0.354 0.000 1.228 137 W CA -1.635 55.870 57.345 0.267 0.000 1.183 137 W CB 0.812 30.385 29.460 0.188 0.000 1.467 137 W HN 1.350 nan 8.180 nan 0.000 0.578 138 G N 2.753 111.834 108.800 0.469 0.000 3.115 138 G HA2 0.159 4.116 3.960 -0.005 0.000 0.291 138 G HA3 0.159 4.116 3.960 -0.005 0.000 0.291 138 G C -0.275 174.784 174.900 0.266 0.000 1.012 138 G CA 0.155 45.471 45.100 0.360 0.000 0.929 138 G HN 1.388 nan 8.290 nan 0.000 0.413 139 D N -2.926 117.591 120.400 0.195 0.000 3.051 139 D HA -0.160 4.477 4.640 -0.005 0.000 0.218 139 D C 0.755 177.101 176.300 0.076 0.000 1.129 139 D CA 1.952 56.028 54.000 0.126 0.000 0.868 139 D CB -1.669 39.208 40.800 0.127 0.000 1.100 139 D HN 1.851 nan 8.370 nan 0.000 0.429 140 V N -3.366 116.610 119.914 0.102 0.000 2.715 140 V HA 0.476 4.593 4.120 -0.005 0.000 0.310 140 V C 1.426 177.563 176.094 0.071 0.000 1.054 140 V CA -0.872 61.464 62.300 0.059 0.000 0.928 140 V CB 2.457 34.360 31.823 0.134 0.000 1.007 140 V HN -0.110 nan 8.190 nan 0.000 0.437 141 K N 1.337 121.756 120.400 0.033 0.000 2.032 141 K HA -0.008 4.309 4.320 -0.005 0.000 0.209 141 K C 0.240 176.867 176.600 0.045 0.000 1.048 141 K CA 1.720 58.024 56.287 0.028 0.000 0.927 141 K CB -0.002 32.499 32.500 0.002 0.000 0.712 141 K HN 0.815 nan 8.250 nan 0.000 0.441 142 N N 1.420 120.166 118.700 0.078 0.000 2.904 142 N HA 0.210 4.947 4.740 -0.005 0.000 0.257 142 N C -2.743 172.783 175.510 0.028 0.000 1.363 142 N CA -1.130 51.949 53.050 0.048 0.000 0.856 142 N CB 1.401 39.906 38.487 0.030 0.000 1.166 142 N HN 0.091 nan 8.380 nan 0.000 0.499 143 P HA 0.026 nan 4.420 nan 0.000 0.268 143 P C 0.127 177.164 177.300 -0.438 0.000 1.204 143 P CA 0.068 63.081 63.100 -0.145 0.000 0.768 143 P CB 0.704 32.417 31.700 0.022 0.000 0.842 144 S N 1.888 117.059 115.700 -0.881 0.000 2.784 144 S HA 0.164 4.631 4.470 -0.005 0.000 0.322 144 S C 0.468 174.614 174.600 -0.756 0.000 1.234 144 S CA 0.499 58.036 58.200 -1.105 0.000 1.064 144 S CB -0.917 61.101 63.200 -1.970 0.000 0.787 144 S HN 0.633 nan 8.310 nan 0.000 0.506 145 S N 1.468 116.892 115.700 -0.460 0.000 2.441 145 S HA 0.668 5.135 4.470 -0.005 0.000 0.187 145 S C -0.322 174.236 174.600 -0.070 0.000 0.917 145 S CA -0.187 57.914 58.200 -0.165 0.000 1.078 145 S CB 0.362 63.510 63.200 -0.087 0.000 1.379 145 S HN 1.299 nan 8.310 nan 0.000 0.399 146 A N 1.407 124.233 122.820 0.009 0.000 3.480 146 A HA 0.620 4.937 4.320 -0.005 0.000 0.061 146 A C -0.530 177.219 177.584 0.275 0.000 1.327 146 A CA 0.267 52.400 52.037 0.160 0.000 1.438 146 A CB -0.759 18.437 19.000 0.327 0.000 1.242 146 A HN 1.578 nan 8.150 nan 0.000 0.559 147 Q N -0.058 119.950 119.800 0.347 0.000 2.382 147 Q HA -0.143 4.194 4.340 -0.005 0.000 0.345 147 Q C -0.445 175.749 176.000 0.325 0.000 1.350 147 Q CA 0.844 56.815 55.803 0.281 0.000 0.892 147 Q CB -1.019 27.813 28.738 0.158 0.000 1.058 147 Q HN 1.209 nan 8.270 nan 0.000 0.318 148 W N 6.078 127.411 121.300 0.056 0.000 2.571 148 W HA -0.031 4.626 4.660 -0.005 0.000 0.334 148 W C -2.113 174.365 176.519 -0.068 0.000 1.141 148 W CA 0.393 57.613 57.345 -0.208 0.000 1.299 148 W CB 0.412 29.664 29.460 -0.347 0.000 1.154 148 W HN 0.439 nan 8.180 nan 0.000 0.563 149 P HA 0.161 nan 4.420 nan 0.000 0.209 149 P C -1.824 175.239 177.300 -0.395 0.000 1.872 149 P CA -0.124 62.267 63.100 -1.181 0.000 1.020 149 P CB -0.055 30.688 31.700 -1.595 0.000 1.813 150 D N -0.826 119.619 120.400 0.074 0.000 2.602 150 D HA 0.544 5.181 4.640 -0.005 0.000 0.245 150 D C -0.309 176.165 176.300 0.289 0.000 1.325 150 D CA -0.773 53.327 54.000 0.167 0.000 0.952 150 D CB 1.098 41.927 40.800 0.047 0.000 1.317 150 D HN 0.206 nan 8.370 nan 0.000 0.577 151 G N 1.429 110.351 108.800 0.202 0.000 3.373 151 G HA2 0.073 4.030 3.960 -0.005 0.000 0.685 151 G HA3 0.073 4.030 3.960 -0.005 0.000 0.685 151 G C -0.287 174.621 174.900 0.012 0.000 1.166 151 G CA -0.898 44.312 45.100 0.183 0.000 1.063 151 G HN 0.537 nan 8.290 nan 0.000 0.481 152 T N 3.360 117.883 114.554 -0.053 0.000 2.799 152 T HA 0.349 4.696 4.350 -0.005 0.000 0.296 152 T C 0.515 175.114 174.700 -0.167 0.000 0.947 152 T CA 0.036 62.079 62.100 -0.095 0.000 1.141 152 T CB 0.634 69.475 68.868 -0.044 0.000 0.891 152 T HN 0.491 nan 8.240 nan 0.000 0.533 153 D N 1.998 122.324 120.400 -0.123 0.000 2.414 153 D HA 0.121 4.758 4.640 -0.005 0.000 0.242 153 D C -0.124 176.077 176.300 -0.165 0.000 1.129 153 D CA -0.037 53.913 54.000 -0.083 0.000 0.885 153 D CB 0.423 41.205 40.800 -0.030 0.000 1.198 153 D HN 0.431 nan 8.370 nan 0.000 0.437 154 F N 1.352 121.299 119.950 -0.005 0.000 2.423 154 F HA 0.113 4.637 4.527 -0.004 0.000 0.356 154 F C 1.698 177.427 175.800 -0.119 0.000 1.170 154 F CA 0.057 58.024 58.000 -0.054 0.000 1.163 154 F CB 0.702 39.731 39.000 0.048 0.000 1.318 154 F HN 0.202 nan 8.300 nan 0.000 0.569 155 T N 1.506 116.029 114.554 -0.051 0.000 3.058 155 T HA 0.252 4.599 4.350 -0.005 0.000 0.247 155 T C 0.837 175.421 174.700 -0.193 0.000 0.987 155 T CA 0.109 62.148 62.100 -0.102 0.000 1.062 155 T CB 0.178 68.989 68.868 -0.095 0.000 1.048 155 T HN 0.419 nan 8.240 nan 0.000 0.468 156 A N 2.026 124.644 122.820 -0.336 0.000 2.462 156 A HA 0.519 4.836 4.320 -0.005 0.000 0.243 156 A C 0.093 177.397 177.584 -0.467 0.000 1.076 156 A CA 0.209 51.943 52.037 -0.506 0.000 0.773 156 A CB 0.005 18.412 19.000 -0.988 0.000 1.010 156 A HN 0.265 nan 8.150 nan 0.000 0.493 157 T N 1.805 116.232 114.554 -0.213 0.000 2.779 157 T HA 0.636 4.983 4.350 -0.005 0.000 0.280 157 T C 0.625 175.436 174.700 0.185 0.000 0.987 157 T CA 0.284 62.355 62.100 -0.049 0.000 0.966 157 T CB 1.604 70.432 68.868 -0.067 0.000 0.933 157 T HN 1.058 nan 8.240 nan 0.000 0.442 158 G N 1.262 110.195 108.800 0.222 0.000 3.262 158 G HA2 0.421 4.378 3.960 -0.005 0.000 0.229 158 G HA3 0.421 4.378 3.960 -0.005 0.000 0.229 158 G C 0.447 175.252 174.900 -0.159 0.000 1.280 158 G CA -0.749 44.374 45.100 0.039 0.000 0.951 158 G HN 0.576 nan 8.290 nan 0.000 0.589 159 K N -1.018 119.101 120.400 -0.468 0.000 2.217 159 K HA 0.024 4.342 4.320 -0.005 0.000 0.202 159 K C 0.097 176.374 176.600 -0.538 0.000 1.051 159 K CA 1.177 57.070 56.287 -0.656 0.000 0.952 159 K CB -0.045 31.772 32.500 -1.139 0.000 0.736 159 K HN 0.425 nan 8.250 nan 0.000 0.453 160 Y N 0.247 120.563 120.300 0.027 0.000 2.669 160 Y HA 0.372 4.919 4.550 -0.005 0.000 0.302 160 Y C 0.731 176.753 175.900 0.203 0.000 1.000 160 Y CA -0.537 57.605 58.100 0.069 0.000 1.222 160 Y CB 0.340 38.858 38.460 0.096 0.000 1.209 160 Y HN 0.163 nan 8.280 nan 0.000 0.571 161 G N 0.504 109.483 108.800 0.298 0.000 2.545 161 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.216 161 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.216 161 G C -0.300 174.610 174.900 0.018 0.000 1.314 161 G CA -1.090 44.170 45.100 0.267 0.000 0.906 161 G HN 0.203 nan 8.290 nan 0.000 0.563 162 R N -0.443 119.905 120.500 -0.253 0.000 2.580 162 R HA 0.614 4.951 4.340 -0.005 0.000 0.267 162 R C -0.073 176.329 176.300 0.169 0.000 1.125 162 R CA 0.435 56.414 56.100 -0.202 0.000 1.188 162 R CB 0.735 30.765 30.300 -0.450 0.000 1.155 162 R HN 1.004 nan 8.270 nan 0.000 0.586 163 Y N -2.450 117.929 120.300 0.133 0.000 2.609 163 Y HA 0.649 5.195 4.550 -0.006 0.000 0.336 163 Y C -1.222 174.730 175.900 0.085 0.000 1.129 163 Y CA -1.222 56.975 58.100 0.162 0.000 1.040 163 Y CB 1.197 39.652 38.460 -0.009 0.000 1.310 163 Y HN 0.362 nan 8.280 nan 0.000 0.460 164 I N 2.822 123.458 120.570 0.110 0.000 2.498 164 I HA 0.290 4.457 4.170 -0.005 0.000 0.290 164 I C -1.291 174.784 176.117 -0.070 0.000 1.032 164 I CA -0.827 60.397 61.300 -0.127 0.000 1.073 164 I CB 1.897 39.672 38.000 -0.375 0.000 1.251 164 I HN 0.584 nan 8.210 nan 0.000 0.426 165 D N 7.068 127.439 120.400 -0.049 0.000 2.249 165 D HA 0.459 5.096 4.640 -0.005 0.000 0.246 165 D C -0.334 175.837 176.300 -0.216 0.000 1.114 165 D CA 0.124 54.055 54.000 -0.115 0.000 0.854 165 D CB 1.867 42.642 40.800 -0.042 0.000 1.132 165 D HN 0.276 nan 8.370 nan 0.000 0.461 166 I N 4.102 124.480 120.570 -0.320 0.000 2.355 166 I HA 0.193 4.361 4.170 -0.005 0.000 0.288 166 I C -2.241 173.704 176.117 -0.287 0.000 0.999 166 I CA -2.213 58.846 61.300 -0.402 0.000 1.163 166 I CB 1.924 39.489 38.000 -0.726 0.000 1.316 166 I HN -0.053 nan 8.210 nan 0.000 0.454 167 P HA 0.001 nan 4.420 nan 0.000 0.262 167 P C 0.196 177.417 177.300 -0.131 0.000 1.199 167 P CA -0.110 62.916 63.100 -0.124 0.000 0.763 167 P CB 0.640 32.299 31.700 -0.068 0.000 0.790 168 L N 3.696 124.845 121.223 -0.123 0.000 2.056 168 L HA 0.095 4.432 4.340 -0.005 0.000 0.202 168 L C 0.868 177.707 176.870 -0.053 0.000 1.086 168 L CA 1.603 56.375 54.840 -0.113 0.000 0.758 168 L CB -1.623 40.372 42.059 -0.106 0.000 0.912 168 L HN 0.759 nan 8.230 nan 0.000 0.446 169 N N -1.991 116.688 118.700 -0.035 0.000 4.833 169 N HA -0.217 4.520 4.740 -0.005 0.000 0.359 169 N C -0.125 175.382 175.510 -0.004 0.000 1.892 169 N CA 0.363 53.406 53.050 -0.012 0.000 2.750 169 N CB -0.477 38.011 38.487 0.002 0.000 0.450 169 N HN 0.183 nan 8.380 nan 0.000 0.700 170 E N -0.918 119.284 120.200 0.003 0.000 3.611 170 E HA -0.176 4.171 4.350 -0.005 0.000 0.238 170 E C -0.244 176.361 176.600 0.009 0.000 1.468 170 E CA 2.026 58.432 56.400 0.010 0.000 2.235 170 E CB -1.172 28.540 29.700 0.019 0.000 2.090 170 E HN 1.424 nan 8.360 nan 0.000 0.483 171 A N 0.406 123.235 122.820 0.015 0.000 3.016 171 A HA 0.667 4.984 4.320 -0.005 0.000 0.303 171 A C 0.084 177.683 177.584 0.024 0.000 1.507 171 A CA 0.497 52.544 52.037 0.017 0.000 1.196 171 A CB -0.554 18.457 19.000 0.019 0.000 1.169 171 A HN 0.849 nan 8.150 nan 0.000 0.544 172 A N 1.250 124.082 122.820 0.020 0.000 2.567 172 A HA 0.310 4.627 4.320 -0.005 0.000 0.240 172 A C 1.262 178.876 177.584 0.050 0.000 1.053 172 A CA 0.418 52.473 52.037 0.029 0.000 0.755 172 A CB 0.072 19.072 19.000 0.000 0.000 0.978 172 A HN 0.862 nan 8.150 nan 0.000 0.507 173 R N 0.724 121.264 120.500 0.067 0.000 2.098 173 R HA 0.206 4.543 4.340 -0.005 0.000 0.203 173 R C 0.345 176.700 176.300 0.091 0.000 1.166 173 R CA 1.371 57.510 56.100 0.065 0.000 1.090 173 R CB 0.269 30.602 30.300 0.055 0.000 0.992 173 R HN 0.866 nan 8.270 nan 0.000 0.477 174 E N -0.151 120.135 120.200 0.143 0.000 2.335 174 E HA 0.211 4.558 4.350 -0.005 0.000 0.280 174 E C -1.541 175.253 176.600 0.323 0.000 0.918 174 E CA -0.783 55.731 56.400 0.191 0.000 0.765 174 E CB 1.447 31.201 29.700 0.091 0.000 1.218 174 E HN 0.104 nan 8.360 nan 0.000 0.425 175 F N 0.511 120.528 119.950 0.111 0.000 2.613 175 F HA 0.877 5.402 4.527 -0.003 0.000 0.314 175 F C -0.640 175.132 175.800 -0.048 0.000 1.075 175 F CA -0.729 57.292 58.000 0.035 0.000 0.945 175 F CB 1.787 40.802 39.000 0.026 0.000 1.310 175 F HN 0.471 nan 8.300 nan 0.000 0.467 176 G N 1.124 109.484 108.800 -0.733 0.000 2.498 176 G HA2 0.750 4.707 3.960 -0.005 0.000 0.312 176 G HA3 0.750 4.707 3.960 -0.005 0.000 0.312 176 G C -1.991 171.922 174.900 -1.646 0.000 1.230 176 G CA -0.967 43.389 45.100 -1.240 0.000 0.968 176 G HN 1.115 nan 8.290 nan 0.000 0.481 177 F N -1.412 117.805 119.950 -1.221 0.000 2.741 177 F HA 0.769 5.294 4.527 -0.004 0.000 0.311 177 F C -1.884 173.991 175.800 0.126 0.000 1.149 177 F CA -1.610 56.059 58.000 -0.552 0.000 0.930 177 F CB 1.351 40.172 39.000 -0.298 0.000 1.312 177 F HN 0.431 nan 8.300 nan 0.000 0.450 178 L N 2.670 124.265 121.223 0.619 0.000 2.385 178 L HA 0.563 4.900 4.340 -0.005 0.000 0.273 178 L C -0.934 176.253 176.870 0.528 0.000 0.990 178 L CA -0.827 54.377 54.840 0.606 0.000 0.821 178 L CB 2.107 44.533 42.059 0.611 0.000 1.279 178 L HN 0.625 nan 8.230 nan 0.000 0.412 179 L N 4.332 125.804 121.223 0.415 0.000 2.367 179 L HA 0.405 4.743 4.340 -0.005 0.000 0.275 179 L C -0.559 176.444 176.870 0.222 0.000 1.129 179 L CA -0.014 54.954 54.840 0.213 0.000 0.839 179 L CB 0.573 42.599 42.059 -0.054 0.000 1.133 179 L HN 0.403 nan 8.230 nan 0.000 0.453 180 L N 2.866 124.207 121.223 0.198 0.000 2.365 180 L HA 0.434 4.771 4.340 -0.005 0.000 0.273 180 L C -0.742 176.198 176.870 0.117 0.000 1.000 180 L CA -0.659 54.252 54.840 0.119 0.000 0.819 180 L CB 2.141 44.218 42.059 0.030 0.000 1.284 180 L HN 0.467 nan 8.230 nan 0.000 0.418 181 D N 1.911 122.354 120.400 0.072 0.000 2.473 181 D HA 0.146 4.783 4.640 -0.005 0.000 0.226 181 D C 0.592 176.895 176.300 0.006 0.000 1.089 181 D CA -0.233 53.807 54.000 0.066 0.000 0.883 181 D CB 1.077 41.918 40.800 0.068 0.000 1.029 181 D HN 0.513 nan 8.370 nan 0.000 0.517 182 E N 0.882 121.081 120.200 -0.001 0.000 2.478 182 E HA -0.100 4.247 4.350 -0.005 0.000 0.198 182 E C 1.449 178.033 176.600 -0.028 0.000 1.046 182 E CA 0.291 56.663 56.400 -0.046 0.000 0.870 182 E CB 0.230 29.906 29.700 -0.039 0.000 0.818 182 E HN 0.419 nan 8.360 nan 0.000 0.527 183 S N 0.244 115.942 115.700 -0.004 0.000 2.607 183 S HA 0.031 4.499 4.470 -0.005 0.000 0.224 183 S C 0.683 175.280 174.600 -0.006 0.000 0.969 183 S CA 0.043 58.242 58.200 -0.002 0.000 0.927 183 S CB 0.206 63.410 63.200 0.007 0.000 0.772 183 S HN -0.083 nan 8.310 nan 0.000 0.533 184 K N -0.232 120.161 120.400 -0.011 0.000 2.258 184 K HA 0.522 4.839 4.320 -0.005 0.000 0.236 184 K C 1.262 177.857 176.600 -0.008 0.000 1.008 184 K CA -0.146 56.139 56.287 -0.004 0.000 0.869 184 K CB 1.072 33.577 32.500 0.007 0.000 1.171 184 K HN 0.114 nan 8.250 nan 0.000 0.447 185 G N -0.162 108.641 108.800 0.005 0.000 2.426 185 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.214 185 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.214 185 G C 0.125 175.042 174.900 0.028 0.000 1.156 185 G CA 0.446 45.554 45.100 0.013 0.000 0.802 185 G HN 0.502 nan 8.290 nan 0.000 0.534 186 D N 0.886 121.305 120.400 0.032 0.000 2.454 186 D HA 0.312 4.949 4.640 -0.005 0.000 0.225 186 D C 1.392 177.719 176.300 0.046 0.000 1.081 186 D CA -0.306 53.726 54.000 0.052 0.000 0.864 186 D CB 2.055 42.889 40.800 0.057 0.000 1.040 186 D HN -0.014 nan 8.370 nan 0.000 0.517 187 V N 3.619 123.553 119.914 0.034 0.000 2.809 187 V HA -0.147 3.970 4.120 -0.005 0.000 0.256 187 V C 2.234 178.351 176.094 0.040 0.000 1.080 187 V CA 0.974 63.258 62.300 -0.027 0.000 1.102 187 V CB -0.339 31.348 31.823 -0.226 0.000 0.705 187 V HN 0.331 nan 8.190 nan 0.000 0.475 188 K N -0.423 120.046 120.400 0.115 0.000 2.362 188 K HA 0.041 4.358 4.320 -0.005 0.000 0.200 188 K C 1.375 178.076 176.600 0.168 0.000 1.046 188 K CA 0.877 57.268 56.287 0.174 0.000 0.952 188 K CB -0.203 32.413 32.500 0.193 0.000 0.753 188 K HN 0.402 nan 8.250 nan 0.000 0.466 189 I N -1.254 119.397 120.570 0.134 0.000 4.541 189 I HA -0.533 3.635 4.170 -0.005 0.000 0.060 189 I C 0.349 176.550 176.117 0.141 0.000 0.612 189 I CA 1.611 62.998 61.300 0.145 0.000 0.871 189 I CB -0.621 37.487 38.000 0.179 0.000 0.792 189 I HN 0.182 nan 8.210 nan 0.000 0.167 190 R N 1.415 122.015 120.500 0.165 0.000 2.437 190 R HA 0.279 4.616 4.340 -0.005 0.000 0.310 190 R C 0.677 177.014 176.300 0.062 0.000 0.955 190 R CA -0.826 55.325 56.100 0.084 0.000 0.851 190 R CB 1.627 31.936 30.300 0.015 0.000 1.161 190 R HN 0.092 nan 8.270 nan 0.000 0.446 191 K N 1.472 121.887 120.400 0.024 0.000 2.097 191 K HA -0.087 4.230 4.320 -0.005 0.000 0.205 191 K C 0.624 177.224 176.600 -0.001 0.000 1.050 191 K CA 1.295 57.596 56.287 0.025 0.000 0.938 191 K CB 0.094 32.597 32.500 0.005 0.000 0.718 191 K HN 0.611 nan 8.250 nan 0.000 0.442 192 E N 2.406 122.570 120.200 -0.060 0.000 2.301 192 E HA 0.118 4.465 4.350 -0.005 0.000 0.275 192 E C -0.480 176.058 176.600 -0.102 0.000 1.030 192 E CA -0.749 55.601 56.400 -0.083 0.000 0.852 192 E CB 0.298 29.928 29.700 -0.116 0.000 1.060 192 E HN -0.098 nan 8.360 nan 0.000 0.401 193 N N 2.054 120.757 118.700 0.006 0.000 2.292 193 N HA -0.063 4.674 4.740 -0.005 0.000 0.258 193 N C -0.733 174.713 175.510 -0.107 0.000 1.261 193 N CA 0.517 53.645 53.050 0.131 0.000 0.845 193 N CB -0.200 38.476 38.487 0.315 0.000 1.064 193 N HN 0.373 nan 8.380 nan 0.000 0.471 194 Y N 1.416 121.528 120.300 -0.314 0.000 2.336 194 Y HA 0.172 4.719 4.550 -0.004 0.000 0.331 194 Y C 0.827 176.367 175.900 -0.601 0.000 1.211 194 Y CA 0.226 57.947 58.100 -0.631 0.000 1.346 194 Y CB 0.906 38.468 38.460 -1.496 0.000 1.271 194 Y HN 0.228 nan 8.280 nan 0.000 0.538 195 K N 3.527 123.791 120.400 -0.226 0.000 2.535 195 K HA 0.434 4.751 4.320 -0.005 0.000 0.250 195 K C -1.909 174.696 176.600 0.009 0.000 0.948 195 K CA -0.744 55.459 56.287 -0.141 0.000 0.796 195 K CB 2.292 34.779 32.500 -0.022 0.000 1.216 195 K HN 0.470 nan 8.250 nan 0.000 0.432 196 F N 1.844 121.703 119.950 -0.152 0.000 2.507 196 F HA 0.364 4.888 4.527 -0.005 0.000 0.325 196 F C 0.326 176.194 175.800 0.114 0.000 1.116 196 F CA -0.174 57.837 58.000 0.019 0.000 0.930 196 F CB 2.006 41.066 39.000 0.100 0.000 1.146 196 F HN 0.589 nan 8.300 nan 0.000 0.447 197 T N 1.750 115.897 114.554 -0.678 0.000 3.028 197 T HA 0.018 4.365 4.350 -0.005 0.000 0.181 197 T C -0.002 174.262 174.700 -0.727 0.000 0.687 197 T CA 0.333 62.140 62.100 -0.488 0.000 2.364 197 T CB -0.353 68.342 68.868 -0.288 0.000 2.516 197 T HN 0.590 nan 8.240 nan 0.000 0.365 198 D N 0.990 121.075 120.400 -0.526 0.000 2.996 198 D HA -0.130 4.507 4.640 -0.005 0.000 0.211 198 D C 0.858 177.293 176.300 0.225 0.000 1.165 198 D CA 0.170 54.090 54.000 -0.134 0.000 0.602 198 D CB -0.995 39.882 40.800 0.128 0.000 1.082 198 D HN 0.296 nan 8.370 nan 0.000 0.407 199 L N -0.890 120.455 121.223 0.203 0.000 2.549 199 L HA -0.148 4.189 4.340 -0.005 0.000 0.229 199 L C 1.908 178.884 176.870 0.177 0.000 1.158 199 L CA 0.892 55.927 54.840 0.325 0.000 0.842 199 L CB -0.089 42.111 42.059 0.235 0.000 0.952 199 L HN 0.112 nan 8.230 nan 0.000 0.452 200 K N -0.950 119.523 120.400 0.122 0.000 2.202 200 K HA 0.022 4.339 4.320 -0.005 0.000 0.201 200 K C 1.243 177.877 176.600 0.056 0.000 1.051 200 K CA 0.776 57.105 56.287 0.071 0.000 0.977 200 K CB -0.339 32.187 32.500 0.042 0.000 0.792 200 K HN 0.192 nan 8.250 nan 0.000 0.469 201 N N 0.229 118.934 118.700 0.009 0.000 2.322 201 N HA 0.053 4.790 4.740 -0.005 0.000 0.194 201 N C 0.147 175.390 175.510 -0.445 0.000 1.126 201 N CA 0.077 53.007 53.050 -0.199 0.000 0.845 201 N CB 0.256 38.562 38.487 -0.303 0.000 0.976 201 N HN 0.273 nan 8.380 nan 0.000 0.475 202 H N -1.139 118.103 119.070 0.287 0.000 4.278 202 H HA 0.132 4.684 4.556 -0.005 0.000 0.116 202 H C 1.277 176.728 175.328 0.205 0.000 1.206 202 H CA 1.069 57.312 56.048 0.324 0.000 0.893 202 H CB 0.467 30.419 29.762 0.317 0.000 1.325 202 H HN 0.146 nan 8.280 nan 0.000 0.241 203 S N -0.298 115.508 115.700 0.176 0.000 1.432 203 S HA -0.149 4.318 4.470 -0.005 0.000 0.249 203 S C -0.162 174.322 174.600 -0.192 0.000 0.776 203 S CA 0.708 58.901 58.200 -0.012 0.000 1.145 203 S CB -1.238 61.956 63.200 -0.010 0.000 1.297 203 S HN 0.466 nan 8.310 nan 0.000 0.502 204 Q N 1.224 120.816 119.800 -0.345 0.000 2.375 204 Q HA 0.794 5.132 4.340 -0.005 0.000 0.271 204 Q C -0.330 175.134 176.000 -0.894 0.000 1.074 204 Q CA -0.315 55.028 55.803 -0.766 0.000 0.808 204 Q CB 2.371 30.441 28.738 -1.113 0.000 1.327 204 Q HN 0.777 nan 8.270 nan 0.000 0.441 205 I N -2.198 117.763 120.570 -1.016 0.000 2.892 205 I HA 0.698 4.865 4.170 -0.005 0.000 0.306 205 I C -1.256 174.221 176.117 -1.067 0.000 1.078 205 I CA -1.091 59.665 61.300 -0.906 0.000 1.032 205 I CB 1.676 39.234 38.000 -0.736 0.000 1.229 205 I HN 0.342 nan 8.210 nan 0.000 0.435 206 F N 4.269 124.102 119.950 -0.194 0.000 2.518 206 F HA 0.732 5.256 4.527 -0.004 0.000 0.323 206 F C -0.610 175.334 175.800 0.240 0.000 1.129 206 F CA -0.522 57.458 58.000 -0.034 0.000 0.920 206 F CB 1.805 40.656 39.000 -0.249 0.000 1.160 206 F HN 0.246 nan 8.300 nan 0.000 0.440 207 L N 3.461 124.942 121.223 0.429 0.000 2.333 207 L HA 0.751 5.088 4.340 -0.005 0.000 0.263 207 L C -1.005 176.179 176.870 0.522 0.000 1.014 207 L CA -1.030 54.073 54.840 0.438 0.000 0.820 207 L CB 2.745 44.907 42.059 0.172 0.000 1.352 207 L HN 0.640 nan 8.230 nan 0.000 0.421 208 K N -0.650 120.002 120.400 0.420 0.000 2.546 208 K HA 0.518 4.835 4.320 -0.005 0.000 0.264 208 K C -1.253 175.500 176.600 0.255 0.000 0.937 208 K CA -0.827 55.592 56.287 0.221 0.000 0.833 208 K CB 2.245 34.654 32.500 -0.150 0.000 1.378 208 K HN 0.513 nan 8.250 nan 0.000 0.432 209 D N 1.266 121.719 120.400 0.088 0.000 3.740 209 D HA -0.252 4.385 4.640 -0.005 0.000 0.147 209 D C 0.171 176.630 176.300 0.265 0.000 0.885 209 D CA 2.393 56.448 54.000 0.091 0.000 1.051 209 D CB -0.708 40.102 40.800 0.017 0.000 0.480 209 D HN 0.989 nan 8.370 nan 0.000 0.469 210 D N 0.644 121.161 120.400 0.196 0.000 2.538 210 D HA 0.099 4.736 4.640 -0.005 0.000 0.231 210 D C -0.300 176.134 176.300 0.223 0.000 1.229 210 D CA -0.329 53.800 54.000 0.215 0.000 0.828 210 D CB -0.294 40.593 40.800 0.143 0.000 1.035 210 D HN 0.165 nan 8.370 nan 0.000 0.495 211 D N 2.281 122.833 120.400 0.253 0.000 2.450 211 D HA -0.096 4.541 4.640 -0.005 0.000 0.247 211 D C 1.602 178.087 176.300 0.309 0.000 1.162 211 D CA 0.185 54.344 54.000 0.265 0.000 0.879 211 D CB 1.077 42.072 40.800 0.326 0.000 1.163 211 D HN 0.277 nan 8.370 nan 0.000 0.472 212 E N 1.920 122.238 120.200 0.197 0.000 2.204 212 E HA -0.118 4.229 4.350 -0.005 0.000 0.195 212 E C 0.136 176.845 176.600 0.181 0.000 0.990 212 E CA 0.377 56.842 56.400 0.107 0.000 0.821 212 E CB -0.096 29.612 29.700 0.014 0.000 0.750 212 E HN 0.115 nan 8.360 nan 0.000 0.477 213 S N 0.812 116.590 115.700 0.130 0.000 2.565 213 S HA 0.381 4.848 4.470 -0.005 0.000 0.274 213 S C 0.306 174.817 174.600 -0.149 0.000 1.309 213 S CA -0.548 57.599 58.200 -0.088 0.000 1.043 213 S CB 0.820 63.797 63.200 -0.371 0.000 0.939 213 S HN 0.159 nan 8.310 nan 0.000 0.504 214 I N 3.750 124.275 120.570 -0.074 0.000 2.306 214 I HA 0.255 4.422 4.170 -0.005 0.000 0.288 214 I C -0.920 175.143 176.117 -0.089 0.000 1.036 214 I CA -0.414 60.892 61.300 0.011 0.000 1.221 214 I CB 0.265 38.368 38.000 0.173 0.000 1.385 214 I HN 0.560 nan 8.210 nan 0.000 0.472 215 Y N 4.069 124.462 120.300 0.154 0.000 2.307 215 Y HA 0.203 4.749 4.550 -0.005 0.000 0.324 215 Y C 1.483 177.441 175.900 0.096 0.000 1.238 215 Y CA -0.291 57.872 58.100 0.106 0.000 1.280 215 Y CB 1.109 39.621 38.460 0.088 0.000 1.248 215 Y HN 0.386 nan 8.280 nan 0.000 0.508 216 T N 1.281 115.967 114.554 0.220 0.000 3.044 216 T HA 0.093 4.440 4.350 -0.005 0.000 0.260 216 T C -0.232 174.552 174.700 0.141 0.000 1.019 216 T CA -0.189 61.974 62.100 0.106 0.000 0.921 216 T CB -0.452 68.408 68.868 -0.014 0.000 1.053 216 T HN 0.702 nan 8.240 nan 0.000 0.533 217 N N 0.690 119.317 118.700 -0.123 0.000 2.262 217 N HA 0.283 5.021 4.740 -0.005 0.000 0.295 217 N C -2.933 171.646 175.510 -1.551 0.000 1.161 217 N CA -1.717 50.969 53.050 -0.608 0.000 0.767 217 N CB 2.325 40.710 38.487 -0.170 0.000 1.499 217 N HN -0.198 nan 8.380 nan 0.000 0.476 218 P HA -0.020 nan 4.420 nan 0.000 0.242 218 P C -0.001 176.157 177.300 -1.904 0.000 1.197 218 P CA 0.757 62.450 63.100 -2.345 0.000 0.765 218 P CB -0.274 29.934 31.700 -2.486 0.000 0.936 219 Y N -2.206 117.541 120.300 -0.923 0.000 2.468 219 Y HA 0.182 4.729 4.550 -0.004 0.000 0.268 219 Y C 0.316 175.900 175.900 -0.526 0.000 1.177 219 Y CA -0.521 57.233 58.100 -0.577 0.000 1.265 219 Y CB -0.807 37.471 38.460 -0.303 0.000 1.103 219 Y HN -0.224 nan 8.280 nan 0.000 0.522 220 Y N -1.141 118.825 120.300 -0.556 0.000 3.168 220 Y HA -0.182 4.365 4.550 -0.005 0.000 0.207 220 Y C -0.085 175.290 175.900 -0.875 0.000 1.280 220 Y CA -0.344 57.043 58.100 -1.187 0.000 1.235 220 Y CB -2.460 35.348 38.460 -1.087 0.000 1.370 220 Y HN -0.027 nan 8.280 nan 0.000 0.537 221 V N -3.139 116.607 119.914 -0.279 0.000 2.628 221 V HA 0.688 4.805 4.120 -0.005 0.000 0.306 221 V C 0.370 176.527 176.094 0.104 0.000 1.045 221 V CA -1.621 60.652 62.300 -0.045 0.000 0.905 221 V CB 1.753 33.592 31.823 0.026 0.000 0.997 221 V HN 0.246 nan 8.190 nan 0.000 0.436 222 H N 2.936 122.191 119.070 0.308 0.000 2.732 222 H HA 0.628 5.182 4.556 -0.005 0.000 0.351 222 H C -0.156 175.281 175.328 0.182 0.000 1.090 222 H CA 1.719 57.925 56.048 0.264 0.000 1.431 222 H CB 0.537 30.419 29.762 0.200 0.000 1.447 222 H HN 1.003 nan 8.280 nan 0.000 0.582 223 D N 0.000 120.578 120.400 0.296 0.000 6.856 223 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 223 D CA 0.000 54.130 54.000 0.216 0.000 0.868 223 D CB 0.000 40.904 40.800 0.174 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683