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 1t3d_1_C DATA FIRST_RESID 2 DATA SEQUENCE SCEELEIVWN NIKAEARTLA DCEPXLASFY HATLLKHENL GSALSYXLAN DATA SEQUENCE KLSSPIXPAI AIREVVEEAY AADPEXIASA ACDIQAVRTR DPAVDKYSTP DATA SEQUENCE LLYLKGFHAL QAYRIGHWLW NQGRRALAIF LQNQVSVTFQ VDIHPAAKIG DATA SEQUENCE RGIXLDHATG IVVGETAVIE NDVSILQSVT LGGTGKSGGD RHPKIREGVX DATA SEQUENCE IGAGAKILGN IEVGRGAKIG AGSVVLQPVP PHTTAAGVPA RIVGKPDSDK DATA SEQUENCE PSXDXDQHFN G 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 C N 1.055 120.354 119.300 -0.002 0.000 2.403 3 C HA -0.061 4.394 4.460 -0.008 0.000 0.277 3 C C 2.287 177.275 174.990 -0.003 0.000 1.248 3 C CA 2.257 61.270 59.018 -0.008 0.000 1.762 3 C CB -1.652 26.082 27.740 -0.010 0.000 2.014 3 C HN 0.976 nan 8.230 nan 0.000 0.486 4 E N 0.490 120.691 120.200 0.001 0.000 2.076 4 E HA -0.095 4.250 4.350 -0.008 0.000 0.190 4 E C 2.082 178.684 176.600 0.004 0.000 0.979 4 E CA 1.159 57.561 56.400 0.003 0.000 0.807 4 E CB -0.307 29.394 29.700 0.002 0.000 0.761 4 E HN 0.682 nan 8.360 nan 0.000 0.454 5 E N 0.365 120.570 120.200 0.007 0.000 2.150 5 E HA -0.112 4.233 4.350 -0.008 0.000 0.193 5 E C 2.005 178.613 176.600 0.014 0.000 0.985 5 E CA 0.410 56.816 56.400 0.010 0.000 0.814 5 E CB -0.043 29.669 29.700 0.019 0.000 0.752 5 E HN 0.183 nan 8.360 nan 0.000 0.466 6 L N 1.020 122.252 121.223 0.016 0.000 2.017 6 L HA -0.195 4.140 4.340 -0.008 0.000 0.208 6 L C 2.443 179.345 176.870 0.052 0.000 1.073 6 L CA 1.245 56.099 54.840 0.025 0.000 0.745 6 L CB -0.067 41.991 42.059 -0.002 0.000 0.894 6 L HN 0.125 nan 8.230 nan 0.000 0.432 7 E N 0.069 120.294 120.200 0.042 0.000 2.268 7 E HA -0.207 4.138 4.350 -0.008 0.000 0.195 7 E C 1.764 178.396 176.600 0.055 0.000 0.995 7 E CA 0.796 57.241 56.400 0.076 0.000 0.836 7 E CB -0.133 29.594 29.700 0.046 0.000 0.763 7 E HN 0.430 nan 8.360 nan 0.000 0.491 8 I N -0.417 120.151 120.570 -0.004 0.000 2.333 8 I HA -0.127 4.038 4.170 -0.008 0.000 0.246 8 I C 2.292 178.303 176.117 -0.177 0.000 1.106 8 I CA 0.762 62.017 61.300 -0.076 0.000 1.411 8 I CB -0.403 37.554 38.000 -0.071 0.000 1.082 8 I HN 0.055 nan 8.210 nan 0.000 0.420 9 V N 0.832 120.657 119.914 -0.148 0.000 2.358 9 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 9 V C 2.171 178.147 176.094 -0.197 0.000 1.047 9 V CA 2.182 64.305 62.300 -0.295 0.000 1.035 9 V CB -0.969 30.811 31.823 -0.071 0.000 0.658 9 V HN 0.712 nan 8.190 nan 0.000 0.452 10 W N 1.218 122.416 121.300 -0.170 0.000 2.363 10 W HA -0.219 4.436 4.660 -0.007 0.000 0.296 10 W C 2.101 178.537 176.519 -0.139 0.000 1.212 10 W CA 1.950 59.219 57.345 -0.127 0.000 1.260 10 W CB -0.316 29.093 29.460 -0.085 0.000 1.131 10 W HN 0.449 nan 8.180 nan 0.000 0.530 11 N N 0.202 118.734 118.700 -0.281 0.000 2.188 11 N HA -0.196 4.539 4.740 -0.008 0.000 0.184 11 N C 1.317 176.589 175.510 -0.397 0.000 1.018 11 N CA 1.629 54.477 53.050 -0.337 0.000 0.858 11 N CB -0.513 37.880 38.487 -0.157 0.000 0.989 11 N HN 0.256 nan 8.380 nan 0.000 0.426 12 N N 0.696 119.147 118.700 -0.415 0.000 2.120 12 N HA -0.066 4.669 4.740 -0.008 0.000 0.188 12 N C 1.570 176.846 175.510 -0.390 0.000 1.024 12 N CA 0.722 53.520 53.050 -0.421 0.000 0.852 12 N CB 0.009 38.072 38.487 -0.707 0.000 1.003 12 N HN 0.171 nan 8.380 nan 0.000 0.424 13 I N 1.402 121.679 120.570 -0.488 0.000 2.179 13 I HA -0.272 3.893 4.170 -0.008 0.000 0.242 13 I C 2.194 177.980 176.117 -0.552 0.000 1.088 13 I CA 1.208 62.233 61.300 -0.459 0.000 1.357 13 I CB -0.120 37.587 38.000 -0.488 0.000 1.051 13 I HN 0.110 nan 8.210 nan 0.000 0.409 14 K N 0.748 120.683 120.400 -0.775 0.000 2.026 14 K HA -0.164 4.151 4.320 -0.008 0.000 0.208 14 K C 2.298 178.695 176.600 -0.338 0.000 1.048 14 K CA 1.558 57.491 56.287 -0.590 0.000 0.929 14 K CB -0.339 31.789 32.500 -0.620 0.000 0.713 14 K HN 0.315 nan 8.250 nan 0.000 0.439 15 A N 1.787 124.431 122.820 -0.293 0.000 1.917 15 A HA -0.247 4.068 4.320 -0.008 0.000 0.219 15 A C 1.958 179.440 177.584 -0.171 0.000 1.182 15 A CA 1.801 53.722 52.037 -0.194 0.000 0.633 15 A CB -0.493 18.407 19.000 -0.166 0.000 0.819 15 A HN 0.347 nan 8.150 nan 0.000 0.448 16 E N -0.476 119.613 120.200 -0.185 0.000 2.106 16 E HA -0.060 4.285 4.350 -0.008 0.000 0.192 16 E C 2.314 178.796 176.600 -0.196 0.000 0.984 16 E CA 0.880 57.188 56.400 -0.154 0.000 0.806 16 E CB -0.285 29.340 29.700 -0.125 0.000 0.750 16 E HN 0.632 nan 8.360 nan 0.000 0.458 17 A N 1.467 124.149 122.820 -0.230 0.000 1.902 17 A HA -0.226 4.089 4.320 -0.008 0.000 0.217 17 A C 2.014 179.480 177.584 -0.197 0.000 1.181 17 A CA 1.344 53.233 52.037 -0.246 0.000 0.623 17 A CB -0.403 18.467 19.000 -0.216 0.000 0.818 17 A HN 0.085 nan 8.150 nan 0.000 0.443 18 R N -1.050 119.363 120.500 -0.145 0.000 2.097 18 R HA -0.146 4.189 4.340 -0.008 0.000 0.236 18 R C 2.358 178.604 176.300 -0.091 0.000 1.135 18 R CA 2.034 58.079 56.100 -0.092 0.000 0.934 18 R CB -1.152 29.100 30.300 -0.081 0.000 0.846 18 R HN 0.524 nan 8.270 nan 0.000 0.431 19 T N 1.793 116.284 114.554 -0.105 0.000 2.653 19 T HA -0.184 4.161 4.350 -0.008 0.000 0.268 19 T C 1.900 176.527 174.700 -0.122 0.000 1.035 19 T CA 1.571 63.614 62.100 -0.094 0.000 1.154 19 T CB -0.258 68.556 68.868 -0.090 0.000 0.862 19 T HN 0.152 nan 8.240 nan 0.000 0.441 20 L N 0.491 121.569 121.223 -0.242 0.000 2.046 20 L HA -0.097 4.238 4.340 -0.008 0.000 0.208 20 L C 3.045 179.777 176.870 -0.230 0.000 1.077 20 L CA 1.237 55.828 54.840 -0.415 0.000 0.747 20 L CB -0.718 40.739 42.059 -1.003 0.000 0.896 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 A N 0.104 122.869 122.820 -0.091 0.000 1.917 21 A HA -0.262 4.053 4.320 -0.008 0.000 0.219 21 A C 1.897 179.560 177.584 0.132 0.000 1.182 21 A CA 2.190 54.351 52.037 0.205 0.000 0.633 21 A CB -0.607 18.497 19.000 0.173 0.000 0.819 21 A HN 0.394 nan 8.150 nan 0.000 0.448 22 D N -0.801 119.629 120.400 0.050 0.000 2.263 22 D HA -0.090 4.545 4.640 -0.008 0.000 0.208 22 D C 1.852 178.179 176.300 0.045 0.000 0.971 22 D CA 1.159 55.182 54.000 0.039 0.000 0.867 22 D CB -0.471 40.334 40.800 0.010 0.000 0.929 22 D HN 0.485 nan 8.370 nan 0.000 0.492 23 C N 0.072 119.400 119.300 0.047 0.000 2.485 23 C HA 0.074 4.529 4.460 -0.008 0.000 0.278 23 C C 1.067 176.118 174.990 0.102 0.000 1.356 23 C CA -0.108 58.944 59.018 0.056 0.000 1.747 23 C CB -0.187 27.572 27.740 0.032 0.000 2.001 23 C HN 0.105 nan 8.230 nan 0.000 0.501 24 E N 0.575 120.881 120.200 0.177 0.000 2.580 24 E HA 0.357 4.702 4.350 -0.008 0.000 0.248 24 E C -2.493 174.225 176.600 0.197 0.000 1.018 24 E CA -2.213 54.306 56.400 0.198 0.000 0.775 24 E CB 0.632 30.498 29.700 0.277 0.000 1.378 24 E HN 0.173 nan 8.360 nan 0.000 0.401 28 A N 0.364 123.234 122.820 0.082 0.000 1.883 28 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 28 A C 2.239 179.915 177.584 0.154 0.000 1.186 28 A CA 2.559 54.721 52.037 0.208 0.000 0.624 28 A CB -0.377 18.716 19.000 0.155 0.000 0.822 28 A HN 0.363 nan 8.150 nan 0.000 0.444 29 S N -1.290 114.467 115.700 0.095 0.000 2.423 29 S HA -0.098 4.367 4.470 -0.008 0.000 0.231 29 S C 1.591 176.279 174.600 0.147 0.000 1.014 29 S CA 1.242 59.505 58.200 0.105 0.000 0.965 29 S CB -0.523 62.716 63.200 0.066 0.000 0.785 29 S HN 0.635 nan 8.310 nan 0.000 0.495 30 F N 1.521 121.431 119.950 -0.067 0.000 2.102 30 F HA -0.178 4.344 4.527 -0.008 0.000 0.298 30 F C 1.927 177.697 175.800 -0.051 0.000 1.105 30 F CA 1.380 59.323 58.000 -0.095 0.000 1.239 30 F CB -0.416 38.455 39.000 -0.215 0.000 0.991 30 F HN 0.188 nan 8.300 nan 0.000 0.474 31 Y N -1.026 119.231 120.300 -0.071 0.000 2.224 31 Y HA -0.302 4.243 4.550 -0.008 0.000 0.289 31 Y C 2.818 178.615 175.900 -0.172 0.000 1.146 31 Y CA 1.404 59.386 58.100 -0.196 0.000 1.182 31 Y CB -0.898 37.548 38.460 -0.024 0.000 0.983 31 Y HN 0.273 nan 8.280 nan 0.000 0.524 32 H N 0.439 119.501 119.070 -0.012 0.000 2.299 32 H HA -0.143 4.408 4.556 -0.008 0.000 0.302 32 H C 2.234 177.442 175.328 -0.200 0.000 1.078 32 H CA 1.419 57.422 56.048 -0.075 0.000 1.323 32 H CB -0.083 29.659 29.762 -0.034 0.000 1.381 32 H HN 0.355 nan 8.280 nan 0.000 0.498 33 A N 0.331 123.062 122.820 -0.148 0.000 1.877 33 A HA -0.177 4.138 4.320 -0.008 0.000 0.216 33 A C 2.709 179.845 177.584 -0.747 0.000 1.186 33 A CA 2.713 54.538 52.037 -0.353 0.000 0.620 33 A CB -1.133 17.820 19.000 -0.079 0.000 0.822 33 A HN 0.705 nan 8.150 nan 0.000 0.443 34 T N -2.521 111.690 114.554 -0.572 0.000 2.851 34 T HA 0.118 4.463 4.350 -0.008 0.000 0.262 34 T C 1.694 176.343 174.700 -0.086 0.000 1.043 34 T CA 1.420 63.258 62.100 -0.436 0.000 1.140 34 T CB -0.208 68.412 68.868 -0.413 0.000 0.872 34 T HN 0.286 nan 8.240 nan 0.000 0.446 35 L N -0.762 120.382 121.223 -0.132 0.000 2.675 35 L HA 0.423 4.758 4.340 -0.008 0.000 0.178 35 L C 2.542 179.397 176.870 -0.024 0.000 1.135 35 L CA 0.019 54.890 54.840 0.052 0.000 0.855 35 L CB -0.279 41.733 42.059 -0.077 0.000 1.235 35 L HN 0.070 nan 8.230 nan 0.000 0.499 36 L N 0.484 121.590 121.223 -0.195 0.000 2.191 36 L HA -0.171 4.164 4.340 -0.008 0.000 0.212 36 L C 2.242 178.949 176.870 -0.272 0.000 1.103 36 L CA 1.355 56.072 54.840 -0.205 0.000 0.769 36 L CB -0.339 41.613 42.059 -0.178 0.000 0.908 36 L HN 0.241 nan 8.230 nan 0.000 0.438 37 K N -1.251 118.828 120.400 -0.534 0.000 2.459 37 K HA 0.032 4.347 4.320 -0.008 0.000 0.193 37 K C -0.066 176.324 176.600 -0.350 0.000 1.030 37 K CA 0.111 56.075 56.287 -0.538 0.000 1.026 37 K CB 0.118 32.165 32.500 -0.755 0.000 0.809 37 K HN 0.398 nan 8.250 nan 0.000 0.504 38 H N -0.547 118.525 119.070 0.002 0.000 2.479 38 H HA 0.133 4.685 4.556 -0.008 0.000 0.335 38 H C 0.367 175.784 175.328 0.148 0.000 1.142 38 H CA -0.712 55.347 56.048 0.020 0.000 1.234 38 H CB 1.588 31.321 29.762 -0.050 0.000 1.503 38 H HN -0.094 nan 8.280 nan 0.000 0.510 39 E N 1.126 121.366 120.200 0.067 0.000 2.460 39 E HA 0.046 4.392 4.350 -0.008 0.000 0.200 39 E C -0.445 175.948 176.600 -0.345 0.000 1.011 39 E CA 0.087 56.508 56.400 0.034 0.000 0.912 39 E CB 0.143 29.840 29.700 -0.006 0.000 0.953 39 E HN 0.688 nan 8.360 nan 0.000 0.494 40 N N -1.356 116.820 118.700 -0.874 0.000 2.825 40 N HA 0.109 4.844 4.740 -0.008 0.000 0.253 40 N C 0.169 174.693 175.510 -1.642 0.000 1.426 40 N CA -0.655 51.618 53.050 -1.296 0.000 0.851 40 N CB 0.728 38.875 38.487 -0.567 0.000 1.470 40 N HN -0.178 nan 8.380 nan 0.000 0.517 41 L N 0.505 121.058 121.223 -1.116 0.000 2.046 41 L HA 0.231 4.566 4.340 -0.008 0.000 0.208 41 L C 2.004 178.618 176.870 -0.427 0.000 1.077 41 L CA 2.440 56.914 54.840 -0.610 0.000 0.747 41 L CB -1.121 40.859 42.059 -0.133 0.000 0.896 41 L HN 0.909 nan 8.230 nan 0.000 0.432 42 G N -1.438 107.114 108.800 -0.412 0.000 2.476 42 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.218 42 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.218 42 G C 1.593 176.372 174.900 -0.201 0.000 1.164 42 G CA 1.052 45.953 45.100 -0.332 0.000 0.768 42 G HN 0.493 nan 8.290 nan 0.000 0.560 43 S N 0.954 116.454 115.700 -0.333 0.000 2.383 43 S HA 0.040 4.505 4.470 -0.008 0.000 0.227 43 S C 2.767 176.988 174.600 -0.631 0.000 1.026 43 S CA 1.150 59.114 58.200 -0.394 0.000 0.981 43 S CB -0.336 62.621 63.200 -0.404 0.000 0.818 43 S HN 0.614 nan 8.310 nan 0.000 0.472 44 A N 1.406 123.860 122.820 -0.611 0.000 1.898 44 A HA 0.027 4.342 4.320 -0.008 0.000 0.216 44 A C 2.107 179.687 177.584 -0.007 0.000 1.181 44 A CA 1.048 52.900 52.037 -0.308 0.000 0.620 44 A CB -0.678 18.341 19.000 0.032 0.000 0.819 44 A HN 0.435 nan 8.150 nan 0.000 0.442 45 L N 0.386 121.629 121.223 0.034 0.000 2.017 45 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 45 L C 3.081 180.061 176.870 0.183 0.000 1.073 45 L CA 1.722 56.672 54.840 0.184 0.000 0.745 45 L CB -0.509 41.686 42.059 0.226 0.000 0.894 45 L HN 0.609 nan 8.230 nan 0.000 0.432 46 S N -1.213 114.580 115.700 0.156 0.000 2.382 46 S HA -0.220 4.245 4.470 -0.008 0.000 0.228 46 S C 1.099 175.721 174.600 0.037 0.000 1.027 46 S CA 0.259 58.489 58.200 0.051 0.000 0.991 46 S CB -0.663 62.539 63.200 0.004 0.000 0.823 46 S HN 0.321 nan 8.310 nan 0.000 0.469 50 A N 0.803 123.591 122.820 -0.053 0.000 1.892 50 A HA -0.220 4.095 4.320 -0.008 0.000 0.218 50 A C 1.748 179.274 177.584 -0.097 0.000 1.188 50 A CA 2.520 54.503 52.037 -0.090 0.000 0.631 50 A CB -0.579 18.336 19.000 -0.141 0.000 0.822 50 A HN 0.532 nan 8.150 nan 0.000 0.447 51 N N -0.683 117.932 118.700 -0.142 0.000 2.331 51 N HA -0.054 4.681 4.740 -0.008 0.000 0.180 51 N C 1.573 177.076 175.510 -0.011 0.000 1.019 51 N CA 0.903 53.892 53.050 -0.102 0.000 0.881 51 N CB -0.111 38.299 38.487 -0.129 0.000 0.972 51 N HN 0.344 nan 8.380 nan 0.000 0.435 52 K N 0.340 120.758 120.400 0.029 0.000 2.098 52 K HA 0.086 4.401 4.320 -0.008 0.000 0.203 52 K C 1.757 178.358 176.600 0.001 0.000 1.051 52 K CA 0.288 56.634 56.287 0.099 0.000 0.957 52 K CB -0.281 32.385 32.500 0.276 0.000 0.738 52 K HN 0.070 nan 8.250 nan 0.000 0.447 53 L N 1.580 122.809 121.223 0.011 0.000 2.109 53 L HA 0.039 4.374 4.340 -0.008 0.000 0.207 53 L C 1.226 178.087 176.870 -0.016 0.000 1.086 53 L CA 0.788 55.611 54.840 -0.029 0.000 0.760 53 L CB -0.954 41.128 42.059 0.037 0.000 0.910 53 L HN 0.014 nan 8.230 nan 0.000 0.437 54 S N -0.189 115.505 115.700 -0.010 0.000 2.691 54 S HA 0.092 4.557 4.470 -0.008 0.000 0.320 54 S C 0.357 174.961 174.600 0.007 0.000 1.241 54 S CA 0.638 58.835 58.200 -0.004 0.000 1.028 54 S CB 0.002 63.190 63.200 -0.020 0.000 0.726 54 S HN 0.572 nan 8.310 nan 0.000 0.488 55 S N 3.360 119.076 115.700 0.026 0.000 2.636 55 S HA 0.590 5.055 4.470 -0.008 0.000 0.268 55 S C -2.603 172.019 174.600 0.036 0.000 1.159 55 S CA -0.876 57.346 58.200 0.037 0.000 0.815 55 S CB 0.881 64.129 63.200 0.080 0.000 1.130 55 S HN 0.443 nan 8.310 nan 0.000 0.471 56 P HA 0.117 nan 4.420 nan 0.000 0.215 56 P C 0.643 177.961 177.300 0.030 0.000 1.153 56 P CA 0.782 63.897 63.100 0.025 0.000 0.853 56 P CB -0.290 31.424 31.700 0.024 0.000 0.788 60 A N 0.769 123.564 122.820 -0.041 0.000 1.908 60 A HA -0.165 4.150 4.320 -0.008 0.000 0.218 60 A C 1.888 179.429 177.584 -0.072 0.000 1.181 60 A CA 1.943 53.940 52.037 -0.067 0.000 0.627 60 A CB -0.821 18.122 19.000 -0.095 0.000 0.818 60 A HN 0.642 nan 8.150 nan 0.000 0.445 61 I N -0.662 119.874 120.570 -0.056 0.000 2.208 61 I HA -0.299 3.866 4.170 -0.008 0.000 0.245 61 I C 2.653 178.744 176.117 -0.044 0.000 1.097 61 I CA 1.514 62.788 61.300 -0.043 0.000 1.363 61 I CB -0.219 37.766 38.000 -0.026 0.000 1.051 61 I HN 0.367 nan 8.210 nan 0.000 0.413 62 A N 1.116 123.909 122.820 -0.045 0.000 1.855 62 A HA -0.167 4.148 4.320 -0.008 0.000 0.215 62 A C 2.212 179.760 177.584 -0.060 0.000 1.191 62 A CA 1.608 53.615 52.037 -0.051 0.000 0.613 62 A CB -0.862 18.105 19.000 -0.056 0.000 0.829 62 A HN 0.504 nan 8.150 nan 0.000 0.442 63 I N -0.888 119.646 120.570 -0.061 0.000 2.194 63 I HA -0.306 3.859 4.170 -0.008 0.000 0.246 63 I C 2.748 178.815 176.117 -0.083 0.000 1.093 63 I CA 1.878 63.140 61.300 -0.063 0.000 1.355 63 I CB -0.433 37.539 38.000 -0.046 0.000 1.046 63 I HN 0.382 nan 8.210 nan 0.000 0.413 64 R N 1.034 121.484 120.500 -0.083 0.000 2.105 64 R HA -0.198 4.137 4.340 -0.008 0.000 0.239 64 R C 2.147 178.386 176.300 -0.102 0.000 1.135 64 R CA 1.611 57.655 56.100 -0.094 0.000 0.967 64 R CB -0.059 30.198 30.300 -0.072 0.000 0.861 64 R HN 0.443 nan 8.270 nan 0.000 0.442 65 E N -0.481 119.671 120.200 -0.080 0.000 2.051 65 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 65 E C 2.011 178.551 176.600 -0.099 0.000 0.991 65 E CA 1.498 57.852 56.400 -0.076 0.000 0.799 65 E CB 0.027 29.697 29.700 -0.051 0.000 0.748 65 E HN 0.151 nan 8.360 nan 0.000 0.449 66 V N 1.110 120.969 119.914 -0.092 0.000 2.287 66 V HA -0.257 3.858 4.120 -0.008 0.000 0.248 66 V C 2.409 178.382 176.094 -0.201 0.000 1.053 66 V CA 1.462 63.709 62.300 -0.090 0.000 1.027 66 V CB -0.458 31.339 31.823 -0.045 0.000 0.646 66 V HN 0.131 nan 8.190 nan 0.000 0.447 67 V N -0.203 119.563 119.914 -0.247 0.000 2.287 67 V HA -0.260 3.855 4.120 -0.008 0.000 0.248 67 V C 2.551 178.294 176.094 -0.586 0.000 1.053 67 V CA 2.094 64.120 62.300 -0.457 0.000 1.027 67 V CB -0.654 30.928 31.823 -0.402 0.000 0.646 67 V HN 0.600 nan 8.190 nan 0.000 0.447 68 E N -0.315 119.682 120.200 -0.338 0.000 2.106 68 E HA -0.251 4.094 4.350 -0.008 0.000 0.192 68 E C 2.229 178.693 176.600 -0.227 0.000 0.984 68 E CA 1.233 57.500 56.400 -0.221 0.000 0.806 68 E CB -0.128 29.505 29.700 -0.111 0.000 0.750 68 E HN 0.756 nan 8.360 nan 0.000 0.458 69 E N 0.968 121.020 120.200 -0.248 0.000 2.077 69 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 69 E C 2.059 178.321 176.600 -0.562 0.000 0.989 69 E CA 1.032 57.278 56.400 -0.256 0.000 0.800 69 E CB -0.023 29.597 29.700 -0.133 0.000 0.746 69 E HN 0.150 nan 8.360 nan 0.000 0.452 70 A N 0.581 122.861 122.820 -0.900 0.000 1.883 70 A HA -0.193 4.122 4.320 -0.008 0.000 0.217 70 A C 2.048 179.123 177.584 -0.849 0.000 1.186 70 A CA 1.543 52.630 52.037 -1.582 0.000 0.624 70 A CB -1.158 17.142 19.000 -1.167 0.000 0.822 70 A HN 0.537 nan 8.150 nan 0.000 0.444 71 Y N -0.589 119.406 120.300 -0.508 0.000 2.293 71 Y HA -0.115 4.431 4.550 -0.008 0.000 0.291 71 Y C 2.938 178.688 175.900 -0.249 0.000 1.137 71 Y CA 0.182 58.091 58.100 -0.319 0.000 1.202 71 Y CB -0.166 38.161 38.460 -0.221 0.000 0.990 71 Y HN 0.412 nan 8.280 nan 0.000 0.537 72 A N 0.435 123.202 122.820 -0.088 0.000 1.902 72 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 72 A C 2.368 179.912 177.584 -0.066 0.000 1.181 72 A CA 1.681 53.676 52.037 -0.071 0.000 0.623 72 A CB -0.942 18.017 19.000 -0.068 0.000 0.818 72 A HN 0.402 nan 8.150 nan 0.000 0.443 73 A N -1.483 121.265 122.820 -0.120 0.000 2.014 73 A HA 0.078 4.393 4.320 -0.008 0.000 0.218 73 A C 0.991 178.597 177.584 0.037 0.000 1.163 73 A CA 1.630 53.672 52.037 0.008 0.000 0.652 73 A CB -0.038 19.063 19.000 0.169 0.000 0.808 73 A HN 0.388 nan 8.150 nan 0.000 0.449 74 D N -1.923 118.440 120.400 -0.061 0.000 2.714 74 D HA 0.222 4.857 4.640 -0.008 0.000 0.264 74 D C -2.235 174.054 176.300 -0.019 0.000 1.231 74 D CA -1.363 52.644 54.000 0.011 0.000 0.802 74 D CB 0.843 41.694 40.800 0.086 0.000 1.319 74 D HN 0.029 nan 8.370 nan 0.000 0.528 75 P HA -0.079 nan 4.420 nan 0.000 0.228 75 P C 0.503 177.750 177.300 -0.088 0.000 1.151 75 P CA 0.513 63.563 63.100 -0.082 0.000 0.770 75 P CB 0.536 32.194 31.700 -0.071 0.000 0.786 79 A N 0.676 123.438 122.820 -0.097 0.000 1.933 79 A HA -0.125 4.190 4.320 -0.008 0.000 0.218 79 A C 2.233 179.825 177.584 0.012 0.000 1.175 79 A CA 2.493 54.513 52.037 -0.029 0.000 0.628 79 A CB -0.544 18.445 19.000 -0.019 0.000 0.814 79 A HN 0.410 nan 8.150 nan 0.000 0.444 80 S N 0.016 115.723 115.700 0.013 0.000 2.370 80 S HA -0.089 4.376 4.470 -0.008 0.000 0.226 80 S C 2.326 176.969 174.600 0.072 0.000 1.033 80 S CA 1.234 59.461 58.200 0.044 0.000 1.011 80 S CB -0.522 62.708 63.200 0.049 0.000 0.852 80 S HN 0.818 nan 8.310 nan 0.000 0.457 81 A N 1.650 124.507 122.820 0.062 0.000 1.908 81 A HA -0.010 4.305 4.320 -0.008 0.000 0.218 81 A C 2.363 180.101 177.584 0.256 0.000 1.181 81 A CA 1.880 54.010 52.037 0.156 0.000 0.627 81 A CB -1.129 17.946 19.000 0.125 0.000 0.818 81 A HN 0.537 nan 8.150 nan 0.000 0.445 82 A N -1.104 121.805 122.820 0.149 0.000 1.902 82 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 82 A C 2.296 179.967 177.584 0.146 0.000 1.181 82 A CA 1.706 53.832 52.037 0.149 0.000 0.623 82 A CB -1.215 17.842 19.000 0.094 0.000 0.818 82 A HN 0.628 nan 8.150 nan 0.000 0.443 83 C N -0.335 119.036 119.300 0.117 0.000 2.440 83 C HA -0.053 4.402 4.460 -0.008 0.000 0.278 83 C C 2.283 177.339 174.990 0.111 0.000 1.295 83 C CA 0.808 59.884 59.018 0.097 0.000 1.738 83 C CB -1.099 26.683 27.740 0.071 0.000 1.987 83 C HN 0.595 nan 8.230 nan 0.000 0.492 84 D N 1.165 121.661 120.400 0.160 0.000 2.117 84 D HA -0.080 4.555 4.640 -0.008 0.000 0.197 84 D C 1.917 178.344 176.300 0.213 0.000 0.987 84 D CA 1.113 55.239 54.000 0.209 0.000 0.829 84 D CB -0.404 40.569 40.800 0.287 0.000 0.961 84 D HN 0.456 nan 8.370 nan 0.000 0.460 85 I N 0.803 121.498 120.570 0.207 0.000 2.179 85 I HA -0.269 3.896 4.170 -0.008 0.000 0.242 85 I C 2.568 178.661 176.117 -0.039 0.000 1.088 85 I CA 1.031 62.319 61.300 -0.019 0.000 1.357 85 I CB -0.176 37.819 38.000 -0.008 0.000 1.051 85 I HN -0.038 nan 8.210 nan 0.000 0.409 86 Q N 0.490 120.312 119.800 0.035 0.000 2.084 86 Q HA -0.202 4.133 4.340 -0.008 0.000 0.202 86 Q C 2.434 178.401 176.000 -0.054 0.000 0.978 86 Q CA 1.891 57.681 55.803 -0.020 0.000 0.844 86 Q CB -0.340 28.438 28.738 0.068 0.000 0.898 86 Q HN 0.587 nan 8.270 nan 0.000 0.426 87 A N 0.184 123.000 122.820 -0.007 0.000 1.883 87 A HA -0.154 4.161 4.320 -0.008 0.000 0.217 87 A C 2.411 179.967 177.584 -0.046 0.000 1.186 87 A CA 1.714 53.743 52.037 -0.014 0.000 0.624 87 A CB -0.759 18.250 19.000 0.014 0.000 0.822 87 A HN 0.226 nan 8.150 nan 0.000 0.444 88 V N -0.082 119.799 119.914 -0.056 0.000 2.295 88 V HA -0.256 3.859 4.120 -0.008 0.000 0.246 88 V C 2.670 178.686 176.094 -0.130 0.000 1.049 88 V CA 2.341 64.588 62.300 -0.089 0.000 1.024 88 V CB -0.789 30.974 31.823 -0.100 0.000 0.648 88 V HN 0.681 nan 8.190 nan 0.000 0.447 89 R N 0.357 120.745 120.500 -0.187 0.000 2.081 89 R HA -0.173 4.162 4.340 -0.008 0.000 0.235 89 R C 2.436 178.626 176.300 -0.184 0.000 1.131 89 R CA 2.140 58.090 56.100 -0.250 0.000 0.960 89 R CB -0.395 29.619 30.300 -0.477 0.000 0.856 89 R HN 0.726 nan 8.270 nan 0.000 0.436 90 T N -1.924 112.542 114.554 -0.145 0.000 2.896 90 T HA 0.002 4.347 4.350 -0.008 0.000 0.263 90 T C 1.842 176.501 174.700 -0.068 0.000 1.050 90 T CA 0.690 62.734 62.100 -0.094 0.000 1.140 90 T CB -0.125 68.704 68.868 -0.064 0.000 0.877 90 T HN 0.308 nan 8.240 nan 0.000 0.457 91 R N 1.122 121.584 120.500 -0.064 0.000 2.173 91 R HA 0.210 4.545 4.340 -0.008 0.000 0.208 91 R C 0.246 176.513 176.300 -0.055 0.000 1.035 91 R CA 0.601 56.672 56.100 -0.049 0.000 1.004 91 R CB -0.018 30.258 30.300 -0.040 0.000 0.917 91 R HN 0.328 nan 8.270 nan 0.000 0.462 92 D N 1.336 121.692 120.400 -0.072 0.000 2.373 92 D HA 0.106 4.741 4.640 -0.008 0.000 0.227 92 D C -1.702 174.560 176.300 -0.065 0.000 1.091 92 D CA -2.661 51.294 54.000 -0.075 0.000 0.840 92 D CB 1.633 42.371 40.800 -0.103 0.000 1.060 92 D HN -0.113 nan 8.370 nan 0.000 0.502 93 P HA 0.003 nan 4.420 nan 0.000 0.233 93 P C 0.834 178.116 177.300 -0.030 0.000 1.167 93 P CA 0.285 63.363 63.100 -0.036 0.000 0.770 93 P CB 0.253 31.939 31.700 -0.022 0.000 0.837 94 A N -0.253 122.551 122.820 -0.027 0.000 2.209 94 A HA 0.108 4.423 4.320 -0.008 0.000 0.212 94 A C 0.999 178.566 177.584 -0.027 0.000 1.158 94 A CA 0.621 52.648 52.037 -0.016 0.000 0.742 94 A CB -0.467 18.537 19.000 0.006 0.000 0.790 94 A HN 0.104 nan 8.150 nan 0.000 0.472 95 V N 1.580 121.464 119.914 -0.051 0.000 2.350 95 V HA 0.272 4.387 4.120 -0.008 0.000 0.285 95 V C -0.545 175.497 176.094 -0.086 0.000 1.014 95 V CA -0.245 62.016 62.300 -0.065 0.000 0.831 95 V CB 1.469 33.237 31.823 -0.090 0.000 1.000 95 V HN 0.578 nan 8.190 nan 0.000 0.433 96 D N 2.281 122.638 120.400 -0.072 0.000 2.479 96 D HA 0.199 4.834 4.640 -0.008 0.000 0.218 96 D C 0.147 176.389 176.300 -0.095 0.000 1.177 96 D CA -0.184 53.765 54.000 -0.085 0.000 0.830 96 D CB 0.500 41.270 40.800 -0.050 0.000 1.014 96 D HN 0.439 nan 8.370 nan 0.000 0.503 97 K N -0.461 119.877 120.400 -0.104 0.000 2.469 97 K HA 0.284 4.599 4.320 -0.008 0.000 0.254 97 K C -0.322 176.208 176.600 -0.117 0.000 0.939 97 K CA -0.849 55.399 56.287 -0.065 0.000 0.812 97 K CB 1.842 34.335 32.500 -0.012 0.000 1.301 97 K HN -0.231 nan 8.250 nan 0.000 0.433 98 Y N 0.299 120.538 120.300 -0.100 0.000 2.293 98 Y HA -0.254 4.290 4.550 -0.008 0.000 0.291 98 Y C 2.543 178.350 175.900 -0.153 0.000 1.137 98 Y CA 1.737 59.764 58.100 -0.122 0.000 1.202 98 Y CB 0.085 38.480 38.460 -0.109 0.000 0.990 98 Y HN 0.655 nan 8.280 nan 0.000 0.537 99 S N -1.571 114.140 115.700 0.019 0.000 2.406 99 S HA -0.152 4.313 4.470 -0.008 0.000 0.228 99 S C 1.895 176.445 174.600 -0.084 0.000 1.020 99 S CA 1.298 59.466 58.200 -0.054 0.000 0.965 99 S CB -0.925 62.226 63.200 -0.080 0.000 0.798 99 S HN 0.361 nan 8.310 nan 0.000 0.488 100 T N 3.833 118.362 114.554 -0.042 0.000 2.665 100 T HA -0.031 4.314 4.350 -0.008 0.000 0.268 100 T C -0.658 174.006 174.700 -0.059 0.000 1.035 100 T CA 1.816 63.937 62.100 0.035 0.000 1.151 100 T CB -1.494 67.419 68.868 0.074 0.000 0.862 100 T HN 0.447 nan 8.240 nan 0.000 0.438 101 P HA -0.024 nan 4.420 nan 0.000 0.215 101 P C 1.683 178.667 177.300 -0.526 0.000 1.153 101 P CA 0.615 63.455 63.100 -0.435 0.000 0.853 101 P CB -0.219 31.044 31.700 -0.728 0.000 0.788 102 L N -1.075 119.853 121.223 -0.492 0.000 2.046 102 L HA -0.113 4.222 4.340 -0.008 0.000 0.208 102 L C 2.278 179.271 176.870 0.207 0.000 1.077 102 L CA 1.774 56.565 54.840 -0.081 0.000 0.747 102 L CB -1.398 40.643 42.059 -0.030 0.000 0.896 102 L HN -0.136 nan 8.230 nan 0.000 0.432 103 L N -2.500 118.702 121.223 -0.036 0.000 2.095 103 L HA -0.136 4.199 4.340 -0.008 0.000 0.204 103 L C 1.595 178.424 176.870 -0.068 0.000 1.080 103 L CA 0.943 55.663 54.840 -0.201 0.000 0.759 103 L CB -0.217 41.401 42.059 -0.736 0.000 0.914 103 L HN 0.267 nan 8.230 nan 0.000 0.439 104 Y N -2.040 118.430 120.300 0.283 0.000 2.494 104 Y HA 0.298 4.843 4.550 -0.008 0.000 0.271 104 Y C 0.542 176.474 175.900 0.054 0.000 1.113 104 Y CA -0.986 57.255 58.100 0.235 0.000 1.240 104 Y CB 0.271 38.820 38.460 0.148 0.000 1.268 104 Y HN -0.170 nan 8.280 nan 0.000 0.510 105 L N 3.435 124.602 121.223 -0.093 0.000 2.283 105 L HA 0.221 4.556 4.340 -0.008 0.000 0.287 105 L C 1.508 178.155 176.870 -0.370 0.000 1.073 105 L CA -0.239 54.515 54.840 -0.145 0.000 0.822 105 L CB 1.144 43.136 42.059 -0.110 0.000 1.186 105 L HN 0.221 nan 8.230 nan 0.000 0.436 106 K N 2.366 122.670 120.400 -0.159 0.000 2.152 106 K HA -0.129 4.187 4.320 -0.008 0.000 0.206 106 K C 1.573 178.004 176.600 -0.281 0.000 1.048 106 K CA 1.500 57.633 56.287 -0.255 0.000 0.933 106 K CB -0.158 32.350 32.500 0.013 0.000 0.721 106 K HN 0.698 nan 8.250 nan 0.000 0.447 107 G N 0.943 109.669 108.800 -0.123 0.000 2.402 107 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.216 107 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.216 107 G C 1.268 176.122 174.900 -0.076 0.000 1.162 107 G CA 0.527 45.586 45.100 -0.069 0.000 0.777 107 G HN 0.393 nan 8.290 nan 0.000 0.539 108 F N 1.389 121.203 119.950 -0.227 0.000 2.102 108 F HA -0.057 4.466 4.527 -0.008 0.000 0.298 108 F C 2.660 178.378 175.800 -0.137 0.000 1.105 108 F CA 2.035 59.926 58.000 -0.181 0.000 1.239 108 F CB -0.439 38.429 39.000 -0.220 0.000 0.991 108 F HN 0.331 nan 8.300 nan 0.000 0.474 109 H N -0.601 118.379 119.070 -0.149 0.000 2.352 109 H HA -0.106 4.445 4.556 -0.008 0.000 0.299 109 H C 2.352 177.491 175.328 -0.315 0.000 1.097 109 H CA 0.905 56.749 56.048 -0.340 0.000 1.311 109 H CB -0.353 29.003 29.762 -0.675 0.000 1.377 109 H HN 0.391 nan 8.280 nan 0.000 0.504 110 A N 0.899 123.605 122.820 -0.190 0.000 1.898 110 A HA -0.117 4.198 4.320 -0.008 0.000 0.216 110 A C 2.234 179.853 177.584 0.059 0.000 1.181 110 A CA 1.020 53.096 52.037 0.065 0.000 0.620 110 A CB -0.561 18.500 19.000 0.101 0.000 0.819 110 A HN 0.276 nan 8.150 nan 0.000 0.442 111 L N -0.394 120.799 121.223 -0.050 0.000 2.012 111 L HA -0.204 4.132 4.340 -0.008 0.000 0.210 111 L C 2.389 179.261 176.870 0.004 0.000 1.073 111 L CA 2.144 56.967 54.840 -0.029 0.000 0.748 111 L CB -0.566 41.416 42.059 -0.127 0.000 0.891 111 L HN 0.354 nan 8.230 nan 0.000 0.431 112 Q N -0.699 118.993 119.800 -0.179 0.000 2.230 112 Q HA 0.026 4.361 4.340 -0.008 0.000 0.202 112 Q C 2.316 178.331 176.000 0.025 0.000 0.963 112 Q CA 1.327 57.063 55.803 -0.112 0.000 0.866 112 Q CB -0.767 27.830 28.738 -0.235 0.000 0.931 112 Q HN 0.615 nan 8.270 nan 0.000 0.452 113 A N 0.432 123.297 122.820 0.075 0.000 1.902 113 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 113 A C 2.029 179.680 177.584 0.112 0.000 1.181 113 A CA 1.488 53.599 52.037 0.124 0.000 0.623 113 A CB -0.923 18.212 19.000 0.224 0.000 0.818 113 A HN 0.448 nan 8.150 nan 0.000 0.443 114 Y N 0.772 121.103 120.300 0.052 0.000 2.165 114 Y HA -0.231 4.315 4.550 -0.008 0.000 0.286 114 Y C 2.331 178.286 175.900 0.092 0.000 1.155 114 Y CA 2.034 60.162 58.100 0.047 0.000 1.164 114 Y CB -0.392 38.066 38.460 -0.004 0.000 0.978 114 Y HN 0.246 nan 8.280 nan 0.000 0.513 115 R N -0.038 120.241 120.500 -0.367 0.000 2.091 115 R HA -0.163 4.172 4.340 -0.008 0.000 0.238 115 R C 2.045 178.274 176.300 -0.117 0.000 1.136 115 R CA 1.691 57.583 56.100 -0.348 0.000 0.959 115 R CB -0.400 29.890 30.300 -0.018 0.000 0.856 115 R HN 0.371 nan 8.270 nan 0.000 0.437 116 I N 0.134 120.676 120.570 -0.047 0.000 2.142 116 I HA -0.132 4.033 4.170 -0.008 0.000 0.240 116 I C 2.551 178.729 176.117 0.102 0.000 1.078 116 I CA 1.646 62.957 61.300 0.018 0.000 1.343 116 I CB -1.856 36.118 38.000 -0.043 0.000 1.046 116 I HN 0.249 nan 8.210 nan 0.000 0.405 117 G N -0.297 108.528 108.800 0.041 0.000 2.442 117 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.219 117 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.219 117 G C 1.682 176.641 174.900 0.098 0.000 1.141 117 G CA 1.321 46.469 45.100 0.081 0.000 0.763 117 G HN 0.448 nan 8.290 nan 0.000 0.554 118 H N -1.147 117.827 119.070 -0.161 0.000 2.353 118 H HA -0.108 4.444 4.556 -0.007 0.000 0.300 118 H C 2.125 177.497 175.328 0.072 0.000 1.090 118 H CA 1.827 57.804 56.048 -0.120 0.000 1.327 118 H CB -0.366 29.121 29.762 -0.460 0.000 1.383 118 H HN 0.474 nan 8.280 nan 0.000 0.508 119 W N 0.679 121.928 121.300 -0.086 0.000 2.358 119 W HA -0.141 4.515 4.660 -0.007 0.000 0.303 119 W C 1.786 178.271 176.519 -0.057 0.000 1.208 119 W CA 1.629 58.925 57.345 -0.081 0.000 1.274 119 W CB -0.434 29.002 29.460 -0.040 0.000 1.138 119 W HN 0.221 nan 8.180 nan 0.000 0.515 120 L N -0.265 121.002 121.223 0.073 0.000 2.046 120 L HA -0.255 4.080 4.340 -0.008 0.000 0.208 120 L C 2.558 179.338 176.870 -0.149 0.000 1.077 120 L CA 1.671 56.455 54.840 -0.093 0.000 0.747 120 L CB -1.262 40.858 42.059 0.101 0.000 0.896 120 L HN 0.273 nan 8.230 nan 0.000 0.432 121 W N 1.484 122.659 121.300 -0.208 0.000 2.338 121 W HA -0.225 4.432 4.660 -0.005 0.000 0.304 121 W C 2.081 178.447 176.519 -0.256 0.000 1.212 121 W CA 1.657 58.892 57.345 -0.182 0.000 1.264 121 W CB -0.253 29.140 29.460 -0.111 0.000 1.142 121 W HN 0.279 nan 8.180 nan 0.000 0.512 122 N N 0.257 118.853 118.700 -0.173 0.000 2.396 122 N HA -0.135 4.600 4.740 -0.008 0.000 0.180 122 N C 1.481 176.762 175.510 -0.382 0.000 1.028 122 N CA 1.109 53.999 53.050 -0.267 0.000 0.893 122 N CB -0.550 37.757 38.487 -0.300 0.000 0.967 122 N HN 0.263 nan 8.380 nan 0.000 0.440 123 Q N -0.536 118.943 119.800 -0.535 0.000 2.444 123 Q HA 0.182 4.517 4.340 -0.008 0.000 0.206 123 Q C 1.098 176.874 176.000 -0.374 0.000 0.948 123 Q CA 0.441 55.926 55.803 -0.529 0.000 0.946 123 Q CB 0.059 28.319 28.738 -0.797 0.000 1.027 123 Q HN 0.425 nan 8.270 nan 0.000 0.513 124 G N 1.417 109.991 108.800 -0.377 0.000 2.175 124 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.244 124 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.244 124 G C 0.229 174.941 174.900 -0.314 0.000 0.982 124 G CA -0.111 44.776 45.100 -0.354 0.000 0.641 124 G HN 0.335 nan 8.290 nan 0.000 0.527 125 R N 0.500 120.836 120.500 -0.273 0.000 3.657 125 R HA 0.410 4.745 4.340 -0.008 0.000 0.220 125 R C 1.676 177.898 176.300 -0.129 0.000 1.548 125 R CA -0.421 55.574 56.100 -0.176 0.000 1.465 125 R CB 0.142 30.362 30.300 -0.133 0.000 1.330 125 R HN 0.319 nan 8.270 nan 0.000 0.707 126 R N 0.606 120.986 120.500 -0.200 0.000 2.119 126 R HA -0.008 4.327 4.340 -0.008 0.000 0.222 126 R C 2.066 178.393 176.300 0.044 0.000 1.088 126 R CA 1.188 57.199 56.100 -0.149 0.000 0.984 126 R CB -0.011 29.996 30.300 -0.489 0.000 0.884 126 R HN 0.387 nan 8.270 nan 0.000 0.447 127 A N 1.391 124.211 122.820 0.000 0.000 1.902 127 A HA -0.169 4.146 4.320 -0.008 0.000 0.217 127 A C 2.037 179.677 177.584 0.094 0.000 1.181 127 A CA 1.156 53.223 52.037 0.049 0.000 0.623 127 A CB -0.415 18.590 19.000 0.009 0.000 0.818 127 A HN 0.218 nan 8.150 nan 0.000 0.443 128 L N -0.437 120.816 121.223 0.049 0.000 2.109 128 L HA 0.059 4.394 4.340 -0.008 0.000 0.207 128 L C 2.633 179.590 176.870 0.145 0.000 1.086 128 L CA 1.967 56.838 54.840 0.052 0.000 0.760 128 L CB -0.835 41.215 42.059 -0.014 0.000 0.910 128 L HN 0.333 nan 8.230 nan 0.000 0.437 129 A N -0.364 122.546 122.820 0.151 0.000 1.933 129 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 129 A C 2.130 179.815 177.584 0.168 0.000 1.175 129 A CA 1.849 54.001 52.037 0.191 0.000 0.628 129 A CB -0.670 18.514 19.000 0.307 0.000 0.814 129 A HN 0.409 nan 8.150 nan 0.000 0.444 130 I N -1.547 119.135 120.570 0.186 0.000 2.353 130 I HA -0.130 4.035 4.170 -0.008 0.000 0.248 130 I C 2.281 178.470 176.117 0.121 0.000 1.119 130 I CA 0.925 62.297 61.300 0.119 0.000 1.417 130 I CB -1.363 36.730 38.000 0.155 0.000 1.078 130 I HN 0.504 nan 8.210 nan 0.000 0.421 131 F N 1.813 121.779 119.950 0.027 0.000 2.095 131 F HA -0.239 4.283 4.527 -0.007 0.000 0.298 131 F C 2.338 178.141 175.800 0.005 0.000 1.104 131 F CA 1.776 59.783 58.000 0.012 0.000 1.232 131 F CB -0.167 38.838 39.000 0.009 0.000 0.987 131 F HN -0.088 nan 8.300 nan 0.000 0.475 132 L N 0.172 121.595 121.223 0.335 0.000 2.056 132 L HA -0.215 4.120 4.340 -0.008 0.000 0.207 132 L C 2.655 179.557 176.870 0.052 0.000 1.078 132 L CA 1.614 56.579 54.840 0.207 0.000 0.749 132 L CB -1.043 41.145 42.059 0.215 0.000 0.901 132 L HN 0.324 nan 8.230 nan 0.000 0.433 133 Q N 0.956 120.780 119.800 0.039 0.000 2.062 133 Q HA -0.288 4.047 4.340 -0.008 0.000 0.209 133 Q C 1.760 177.738 176.000 -0.036 0.000 0.996 133 Q CA 2.618 58.423 55.803 0.002 0.000 0.859 133 Q CB -0.103 28.604 28.738 -0.051 0.000 0.920 133 Q HN 0.560 nan 8.270 nan 0.000 0.415 134 N N -0.442 118.203 118.700 -0.092 0.000 2.300 134 N HA -0.136 4.599 4.740 -0.008 0.000 0.179 134 N C 1.629 177.022 175.510 -0.194 0.000 1.016 134 N CA 0.940 53.911 53.050 -0.131 0.000 0.876 134 N CB -0.043 38.363 38.487 -0.134 0.000 0.979 134 N HN 0.214 nan 8.380 nan 0.000 0.432 135 Q N 0.708 120.335 119.800 -0.288 0.000 2.124 135 Q HA -0.011 4.324 4.340 -0.008 0.000 0.202 135 Q C 1.618 177.499 176.000 -0.200 0.000 0.977 135 Q CA 1.171 56.803 55.803 -0.286 0.000 0.850 135 Q CB -0.167 28.381 28.738 -0.316 0.000 0.901 135 Q HN 0.161 nan 8.270 nan 0.000 0.429 136 V N -0.025 119.824 119.914 -0.108 0.000 2.515 136 V HA -0.182 3.933 4.120 -0.008 0.000 0.250 136 V C 2.280 178.377 176.094 0.004 0.000 1.058 136 V CA 1.646 63.925 62.300 -0.035 0.000 1.064 136 V CB -0.632 31.275 31.823 0.141 0.000 0.675 136 V HN 0.446 nan 8.190 nan 0.000 0.461 137 S N -0.313 115.378 115.700 -0.015 0.000 2.368 137 S HA -0.148 4.317 4.470 -0.008 0.000 0.224 137 S C 1.994 176.581 174.600 -0.021 0.000 1.029 137 S CA 1.814 60.015 58.200 0.003 0.000 0.988 137 S CB -0.089 63.104 63.200 -0.012 0.000 0.838 137 S HN 0.321 nan 8.310 nan 0.000 0.462 138 V N 1.172 121.040 119.914 -0.076 0.000 2.358 138 V HA -0.100 4.015 4.120 -0.008 0.000 0.246 138 V C 2.636 178.671 176.094 -0.098 0.000 1.047 138 V CA 2.260 64.511 62.300 -0.082 0.000 1.035 138 V CB -1.056 30.700 31.823 -0.111 0.000 0.658 138 V HN 0.556 nan 8.190 nan 0.000 0.452 139 T N -0.860 113.573 114.554 -0.201 0.000 2.894 139 T HA 0.050 4.396 4.350 -0.008 0.000 0.258 139 T C 1.354 175.929 174.700 -0.210 0.000 1.043 139 T CA 1.297 63.192 62.100 -0.342 0.000 1.141 139 T CB -0.173 68.260 68.868 -0.725 0.000 0.873 139 T HN 0.474 nan 8.240 nan 0.000 0.449 140 F N 0.270 120.253 119.950 0.054 0.000 2.682 140 F HA 0.252 4.774 4.527 -0.008 0.000 0.308 140 F C 0.557 176.392 175.800 0.059 0.000 1.093 140 F CA -0.755 57.292 58.000 0.078 0.000 1.244 140 F CB 0.254 39.315 39.000 0.102 0.000 1.052 140 F HN -0.067 nan 8.300 nan 0.000 0.573 141 Q N 0.052 119.963 119.800 0.185 0.000 2.503 141 Q HA -0.148 4.188 4.340 -0.008 0.000 0.267 141 Q C -1.002 175.064 176.000 0.110 0.000 1.030 141 Q CA 0.364 56.236 55.803 0.114 0.000 1.041 141 Q CB -2.066 26.732 28.738 0.100 0.000 1.406 141 Q HN 0.206 nan 8.270 nan 0.000 0.524 142 V N 0.634 120.630 119.914 0.136 0.000 2.487 142 V HA 0.496 4.611 4.120 -0.008 0.000 0.298 142 V C -0.366 175.774 176.094 0.076 0.000 1.028 142 V CA -0.666 61.694 62.300 0.100 0.000 0.860 142 V CB 2.054 33.948 31.823 0.118 0.000 0.991 142 V HN 0.165 nan 8.190 nan 0.000 0.427 143 D N 5.320 125.743 120.400 0.039 0.000 2.464 143 D HA 0.444 5.079 4.640 -0.008 0.000 0.243 143 D C -0.767 175.535 176.300 0.004 0.000 1.104 143 D CA -0.146 53.868 54.000 0.024 0.000 0.883 143 D CB 0.816 41.627 40.800 0.017 0.000 1.050 143 D HN 0.427 nan 8.370 nan 0.000 0.524 144 I N 3.511 124.087 120.570 0.010 0.000 2.389 144 I HA 0.135 4.300 4.170 -0.008 0.000 0.288 144 I C 0.396 176.520 176.117 0.012 0.000 0.999 144 I CA -0.971 60.316 61.300 -0.022 0.000 1.129 144 I CB 1.648 39.609 38.000 -0.064 0.000 1.288 144 I HN 0.324 nan 8.210 nan 0.000 0.444 145 H N 9.033 128.032 119.070 -0.118 0.000 2.848 145 H HA 0.120 4.671 4.556 -0.008 0.000 0.341 145 H C -1.726 173.531 175.328 -0.117 0.000 1.060 145 H CA -1.205 54.750 56.048 -0.155 0.000 1.444 145 H CB 1.751 31.363 29.762 -0.250 0.000 1.446 145 H HN 0.367 nan 8.280 nan 0.000 0.583 146 P HA -0.093 nan 4.420 nan 0.000 0.222 146 P C 0.873 178.113 177.300 -0.101 0.000 1.147 146 P CA 1.274 64.287 63.100 -0.146 0.000 0.790 146 P CB 0.053 31.637 31.700 -0.193 0.000 0.780 147 A N -0.205 122.394 122.820 -0.369 0.000 2.167 147 A HA 0.313 4.629 4.320 -0.008 0.000 0.214 147 A C 1.398 179.008 177.584 0.042 0.000 1.151 147 A CA 0.389 52.247 52.037 -0.298 0.000 0.735 147 A CB -1.033 17.691 19.000 -0.459 0.000 0.802 147 A HN 0.278 nan 8.150 nan 0.000 0.467 148 A N 0.276 123.124 122.820 0.047 0.000 2.507 148 A HA 0.382 4.697 4.320 -0.008 0.000 0.235 148 A C 0.201 177.744 177.584 -0.069 0.000 1.070 148 A CA 0.241 52.242 52.037 -0.060 0.000 0.768 148 A CB 0.011 18.900 19.000 -0.185 0.000 1.011 148 A HN 0.421 nan 8.150 nan 0.000 0.502 149 K N 1.387 121.725 120.400 -0.104 0.000 2.449 149 K HA 0.576 4.891 4.320 -0.008 0.000 0.257 149 K C -1.332 175.195 176.600 -0.121 0.000 0.989 149 K CA 0.235 56.459 56.287 -0.104 0.000 0.916 149 K CB 1.289 33.798 32.500 0.015 0.000 1.136 149 K HN 0.600 nan 8.250 nan 0.000 0.439 150 I N 1.907 122.405 120.570 -0.119 0.000 2.498 150 I HA 0.302 4.467 4.170 -0.008 0.000 0.290 150 I C 0.757 176.868 176.117 -0.009 0.000 1.032 150 I CA -0.750 60.466 61.300 -0.140 0.000 1.073 150 I CB 2.072 39.825 38.000 -0.412 0.000 1.251 150 I HN 0.692 nan 8.210 nan 0.000 0.426 151 G N 5.487 114.279 108.800 -0.014 0.000 2.624 151 G HA2 0.523 4.478 3.960 -0.008 0.000 0.217 151 G HA3 0.523 4.478 3.960 -0.008 0.000 0.217 151 G C -0.264 174.654 174.900 0.031 0.000 1.506 151 G CA -0.393 44.719 45.100 0.020 0.000 1.072 151 G HN 0.716 nan 8.290 nan 0.000 0.568 152 R N -3.279 117.240 120.500 0.032 0.000 2.930 152 R HA 0.608 4.944 4.340 -0.008 0.000 0.257 152 R C 0.394 176.715 176.300 0.034 0.000 1.107 152 R CA -0.355 55.770 56.100 0.041 0.000 0.999 152 R CB 1.008 31.337 30.300 0.049 0.000 1.209 152 R HN 1.561 nan 8.270 nan 0.000 0.486 153 G N 0.650 109.478 108.800 0.046 0.000 2.221 153 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.265 153 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.265 153 G C -0.017 174.899 174.900 0.026 0.000 1.041 153 G CA 0.447 45.570 45.100 0.039 0.000 0.807 153 G HN 0.380 nan 8.290 nan 0.000 0.502 157 D N 2.106 122.460 120.400 -0.077 0.000 2.351 157 D HA 0.233 4.868 4.640 -0.008 0.000 0.251 157 D C 1.181 177.395 176.300 -0.143 0.000 1.137 157 D CA 1.068 54.948 54.000 -0.201 0.000 0.879 157 D CB 0.625 41.272 40.800 -0.255 0.000 1.181 157 D HN 0.498 nan 8.370 nan 0.000 0.448 158 H N 3.395 122.468 119.070 0.004 0.000 4.988 158 H HA -0.385 4.166 4.556 -0.008 0.000 0.062 158 H C 1.450 176.789 175.328 0.019 0.000 0.573 158 H CA 2.581 58.636 56.048 0.011 0.000 0.989 158 H CB -1.648 28.120 29.762 0.010 0.000 0.461 158 H HN 0.773 nan 8.280 nan 0.000 0.781 159 A N -0.557 122.341 122.820 0.131 0.000 4.030 159 A HA -0.268 4.047 4.320 -0.008 0.000 0.261 159 A C 1.238 178.870 177.584 0.080 0.000 0.920 159 A CA 2.949 55.031 52.037 0.074 0.000 1.304 159 A CB -2.495 16.532 19.000 0.046 0.000 1.035 159 A HN 1.360 nan 8.150 nan 0.000 0.829 160 T N -0.501 114.109 114.554 0.093 0.000 2.908 160 T HA 0.516 4.861 4.350 -0.008 0.000 0.301 160 T C 1.771 176.504 174.700 0.056 0.000 1.019 160 T CA 2.076 64.222 62.100 0.077 0.000 1.152 160 T CB 0.364 69.276 68.868 0.074 0.000 0.966 160 T HN 2.452 nan 8.240 nan 0.000 0.540 161 G N 4.066 112.896 108.800 0.050 0.000 2.162 161 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.260 161 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.260 161 G C 0.270 175.187 174.900 0.028 0.000 0.976 161 G CA 0.142 45.263 45.100 0.035 0.000 0.655 161 G HN 0.889 nan 8.290 nan 0.000 0.533 162 I N 0.774 121.362 120.570 0.030 0.000 2.618 162 I HA 0.337 4.503 4.170 -0.008 0.000 0.284 162 I C 0.452 176.574 176.117 0.008 0.000 1.146 162 I CA -0.006 61.302 61.300 0.014 0.000 1.425 162 I CB 1.164 39.168 38.000 0.007 0.000 1.383 162 I HN -0.081 nan 8.210 nan 0.000 0.562 163 V N 7.424 127.336 119.914 -0.003 0.000 2.638 163 V HA 0.433 4.548 4.120 -0.008 0.000 0.306 163 V C -0.444 175.632 176.094 -0.031 0.000 1.052 163 V CA -0.584 61.711 62.300 -0.007 0.000 0.885 163 V CB 2.171 34.000 31.823 0.009 0.000 0.999 163 V HN 0.375 nan 8.190 nan 0.000 0.424 164 V N 3.879 123.755 119.914 -0.063 0.000 2.524 164 V HA 0.724 4.839 4.120 -0.008 0.000 0.297 164 V C 0.604 176.588 176.094 -0.182 0.000 1.035 164 V CA -0.206 62.022 62.300 -0.119 0.000 0.867 164 V CB 1.648 33.374 31.823 -0.162 0.000 1.004 164 V HN 0.941 nan 8.190 nan 0.000 0.426 165 G N 1.918 110.510 108.800 -0.346 0.000 2.543 165 G HA2 0.367 4.322 3.960 -0.008 0.000 0.290 165 G HA3 0.367 4.322 3.960 -0.008 0.000 0.290 165 G C 0.641 175.009 174.900 -0.886 0.000 1.310 165 G CA 0.096 44.770 45.100 -0.708 0.000 1.025 165 G HN 0.772 nan 8.290 nan 0.000 0.502 166 E N -1.423 118.185 120.200 -0.988 0.000 2.118 166 E HA -0.170 4.175 4.350 -0.008 0.000 0.195 166 E C 1.971 178.312 176.600 -0.431 0.000 0.992 166 E CA 1.749 57.627 56.400 -0.869 0.000 0.804 166 E CB -0.073 29.044 29.700 -0.972 0.000 0.741 166 E HN 0.470 nan 8.360 nan 0.000 0.458 167 T N -2.043 112.364 114.554 -0.245 0.000 3.176 167 T HA 0.564 4.909 4.350 -0.008 0.000 0.263 167 T C 0.221 174.920 174.700 -0.002 0.000 1.021 167 T CA -0.065 62.031 62.100 -0.007 0.000 0.905 167 T CB 0.716 69.658 68.868 0.123 0.000 1.057 167 T HN 0.254 nan 8.240 nan 0.000 0.558 168 A N 0.949 123.697 122.820 -0.120 0.000 2.366 168 A HA 0.681 4.996 4.320 -0.008 0.000 0.249 168 A C -0.156 177.385 177.584 -0.071 0.000 1.084 168 A CA -0.442 51.553 52.037 -0.069 0.000 0.794 168 A CB 0.573 19.490 19.000 -0.138 0.000 1.034 168 A HN 0.441 nan 8.150 nan 0.000 0.491 169 V N 1.850 121.732 119.914 -0.053 0.000 2.760 169 V HA 0.467 4.582 4.120 -0.008 0.000 0.309 169 V C -0.685 175.370 176.094 -0.064 0.000 1.077 169 V CA -0.164 62.104 62.300 -0.053 0.000 0.910 169 V CB 1.704 33.515 31.823 -0.019 0.000 1.008 169 V HN 0.722 nan 8.190 nan 0.000 0.424 170 I N 3.307 123.829 120.570 -0.081 0.000 2.478 170 I HA 0.464 4.629 4.170 -0.008 0.000 0.287 170 I C 0.157 176.242 176.117 -0.053 0.000 1.042 170 I CA -0.459 60.795 61.300 -0.076 0.000 1.067 170 I CB 2.108 40.042 38.000 -0.111 0.000 1.233 170 I HN 0.609 nan 8.210 nan 0.000 0.431 171 E N 3.909 124.087 120.200 -0.036 0.000 2.359 171 E HA 0.269 4.614 4.350 -0.008 0.000 0.255 171 E C -0.391 176.199 176.600 -0.016 0.000 1.191 171 E CA -0.866 55.523 56.400 -0.019 0.000 0.952 171 E CB 0.705 30.396 29.700 -0.015 0.000 1.152 171 E HN 0.429 nan 8.360 nan 0.000 0.496 172 N N 1.778 120.477 118.700 -0.002 0.000 2.381 172 N HA -0.045 4.690 4.740 -0.008 0.000 0.241 172 N C -0.687 174.823 175.510 -0.000 0.000 1.279 172 N CA 0.511 53.564 53.050 0.005 0.000 0.896 172 N CB 0.088 38.584 38.487 0.014 0.000 1.118 172 N HN 0.389 nan 8.380 nan 0.000 0.438 173 D N -1.030 119.372 120.400 0.004 0.000 2.699 173 D HA -0.140 4.495 4.640 -0.008 0.000 0.239 173 D C -1.039 175.257 176.300 -0.007 0.000 1.136 173 D CA 0.515 54.517 54.000 0.003 0.000 0.668 173 D CB -1.191 39.614 40.800 0.008 0.000 1.060 173 D HN 0.083 nan 8.370 nan 0.000 0.429 174 V N 0.264 120.170 119.914 -0.014 0.000 2.513 174 V HA 0.541 4.656 4.120 -0.008 0.000 0.299 174 V C 0.492 176.573 176.094 -0.021 0.000 1.035 174 V CA -0.456 61.831 62.300 -0.022 0.000 0.889 174 V CB 2.328 34.131 31.823 -0.034 0.000 0.988 174 V HN 0.125 nan 8.190 nan 0.000 0.440 175 S N 5.242 120.929 115.700 -0.021 0.000 2.552 175 S HA 0.713 5.179 4.470 -0.008 0.000 0.314 175 S C -0.609 173.978 174.600 -0.022 0.000 1.099 175 S CA -0.341 57.846 58.200 -0.021 0.000 1.070 175 S CB 0.825 64.014 63.200 -0.017 0.000 0.998 175 S HN 0.513 nan 8.310 nan 0.000 0.474 176 I N 3.551 124.107 120.570 -0.024 0.000 2.545 176 I HA 0.446 4.611 4.170 -0.008 0.000 0.292 176 I C -0.856 175.255 176.117 -0.011 0.000 1.040 176 I CA -0.736 60.552 61.300 -0.020 0.000 1.068 176 I CB 1.720 39.702 38.000 -0.030 0.000 1.251 176 I HN 0.356 nan 8.210 nan 0.000 0.424 177 L N 4.184 125.411 121.223 0.006 0.000 2.397 177 L HA 0.351 4.686 4.340 -0.008 0.000 0.266 177 L C 0.113 177.010 176.870 0.045 0.000 1.040 177 L CA -0.558 54.302 54.840 0.033 0.000 0.800 177 L CB 0.703 42.793 42.059 0.052 0.000 1.324 177 L HN 0.544 nan 8.230 nan 0.000 0.469 178 Q N -0.038 119.812 119.800 0.084 0.000 2.369 178 Q HA -0.027 4.309 4.340 -0.008 0.000 0.295 178 Q C 0.097 176.122 176.000 0.043 0.000 1.075 178 Q CA 0.731 56.578 55.803 0.074 0.000 0.941 178 Q CB 0.122 28.914 28.738 0.090 0.000 1.260 178 Q HN 0.667 nan 8.270 nan 0.000 0.417 179 S N -0.957 114.764 115.700 0.034 0.000 3.586 179 S HA -0.115 4.350 4.470 -0.008 0.000 0.309 179 S C 0.005 174.613 174.600 0.014 0.000 1.195 179 S CA 0.688 58.902 58.200 0.023 0.000 0.895 179 S CB -1.675 61.538 63.200 0.021 0.000 0.983 179 S HN 0.551 nan 8.310 nan 0.000 0.563 180 V N 1.942 121.862 119.914 0.010 0.000 2.461 180 V HA 0.402 4.517 4.120 -0.008 0.000 0.275 180 V C 0.769 176.861 176.094 -0.003 0.000 1.047 180 V CA 0.171 62.470 62.300 -0.001 0.000 0.955 180 V CB 1.702 33.521 31.823 -0.007 0.000 0.988 180 V HN 0.392 nan 8.190 nan 0.000 0.471 181 T N 7.004 121.556 114.554 -0.003 0.000 2.779 181 T HA 0.550 4.895 4.350 -0.008 0.000 0.280 181 T C -0.241 174.461 174.700 0.003 0.000 0.987 181 T CA -0.279 61.823 62.100 0.002 0.000 0.966 181 T CB 0.672 69.545 68.868 0.009 0.000 0.933 181 T HN 0.389 nan 8.240 nan 0.000 0.442 182 L N 3.815 125.042 121.223 0.006 0.000 2.321 182 L HA 0.569 4.904 4.340 -0.008 0.000 0.272 182 L C 0.858 177.797 176.870 0.115 0.000 1.050 182 L CA -0.681 54.175 54.840 0.026 0.000 0.893 182 L CB 0.580 42.633 42.059 -0.010 0.000 1.272 182 L HN 0.680 nan 8.230 nan 0.000 0.435 183 G N 0.935 109.807 108.800 0.120 0.000 2.489 183 G HA2 0.659 4.614 3.960 -0.008 0.000 0.327 183 G HA3 0.659 4.614 3.960 -0.008 0.000 0.327 183 G C -0.172 174.735 174.900 0.012 0.000 1.189 183 G CA -0.486 44.708 45.100 0.157 0.000 0.962 183 G HN 0.482 nan 8.290 nan 0.000 0.486 184 G N -1.522 107.190 108.800 -0.147 0.000 2.557 184 G HA2 0.541 4.496 3.960 -0.008 0.000 0.292 184 G HA3 0.541 4.496 3.960 -0.008 0.000 0.292 184 G C -0.548 174.217 174.900 -0.225 0.000 1.237 184 G CA -0.097 44.691 45.100 -0.520 0.000 0.978 184 G HN 0.789 nan 8.290 nan 0.000 0.498 185 T N -1.896 112.526 114.554 -0.221 0.000 2.916 185 T HA 0.648 4.993 4.350 -0.008 0.000 0.305 185 T C 0.052 174.691 174.700 -0.101 0.000 1.119 185 T CA 1.286 63.313 62.100 -0.121 0.000 1.008 185 T CB 0.884 69.694 68.868 -0.097 0.000 1.129 185 T HN 2.417 nan 8.240 nan 0.000 0.480 186 G N 2.774 111.537 108.800 -0.062 0.000 2.795 186 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.664 186 G HA3 -0.098 3.857 3.960 -0.008 0.000 0.664 186 G C 0.052 174.931 174.900 -0.034 0.000 1.381 186 G CA 0.254 45.328 45.100 -0.044 0.000 0.853 186 G HN 1.108 nan 8.290 nan 0.000 0.545 187 K N -1.251 119.137 120.400 -0.020 0.000 2.387 187 K HA 0.524 4.839 4.320 -0.008 0.000 0.203 187 K C 0.579 177.177 176.600 -0.003 0.000 1.030 187 K CA 0.389 56.671 56.287 -0.008 0.000 1.099 187 K CB 0.600 33.099 32.500 -0.002 0.000 0.863 187 K HN 0.444 nan 8.250 nan 0.000 0.529 188 S N 0.960 116.655 115.700 -0.009 0.000 2.565 188 S HA 0.509 4.974 4.470 -0.008 0.000 0.290 188 S C 0.379 174.978 174.600 -0.002 0.000 1.150 188 S CA -0.737 57.462 58.200 -0.002 0.000 1.058 188 S CB 1.616 64.813 63.200 -0.005 0.000 1.032 188 S HN 0.407 nan 8.310 nan 0.000 0.510 189 G N 0.446 109.253 108.800 0.012 0.000 2.750 189 G HA2 0.478 4.433 3.960 -0.008 0.000 0.250 189 G HA3 0.478 4.433 3.960 -0.008 0.000 0.250 189 G C 0.458 175.364 174.900 0.011 0.000 1.230 189 G CA 0.238 45.349 45.100 0.020 0.000 0.883 189 G HN 1.362 nan 8.290 nan 0.000 0.573 190 G N -0.737 108.074 108.800 0.019 0.000 2.570 190 G HA2 0.086 4.042 3.960 -0.008 0.000 0.686 190 G HA3 0.086 4.042 3.960 -0.008 0.000 0.686 190 G C -0.636 174.270 174.900 0.009 0.000 1.257 190 G CA -0.076 45.032 45.100 0.013 0.000 0.846 190 G HN 0.844 nan 8.290 nan 0.000 0.627 191 D N 0.355 120.761 120.400 0.011 0.000 2.502 191 D HA 0.383 5.018 4.640 -0.008 0.000 0.249 191 D C 1.583 177.866 176.300 -0.028 0.000 1.188 191 D CA 1.169 55.176 54.000 0.011 0.000 0.890 191 D CB 0.226 41.032 40.800 0.011 0.000 1.140 191 D HN 0.678 nan 8.370 nan 0.000 0.505 192 R N 1.284 121.749 120.500 -0.058 0.000 2.452 192 R HA 0.129 4.465 4.340 -0.008 0.000 0.345 192 R C -0.752 175.323 176.300 -0.375 0.000 0.798 192 R CA -0.519 55.462 56.100 -0.199 0.000 1.050 192 R CB -0.141 30.009 30.300 -0.250 0.000 1.726 192 R HN 0.325 nan 8.270 nan 0.000 0.510 193 H N 0.694 119.736 119.070 -0.047 0.000 2.797 193 H HA 0.528 5.079 4.556 -0.008 0.000 0.372 193 H C -2.744 172.557 175.328 -0.046 0.000 1.168 193 H CA -1.943 54.074 56.048 -0.051 0.000 1.163 193 H CB 2.076 31.797 29.762 -0.068 0.000 1.778 193 H HN -0.096 nan 8.280 nan 0.000 0.551 194 P HA 0.076 nan 4.420 nan 0.000 0.270 194 P C -0.953 176.354 177.300 0.012 0.000 1.223 194 P CA -0.172 62.942 63.100 0.024 0.000 0.785 194 P CB 0.608 32.314 31.700 0.010 0.000 0.923 195 K N 2.223 122.619 120.400 -0.006 0.000 2.507 195 K HA 0.418 4.733 4.320 -0.008 0.000 0.253 195 K C -0.869 175.716 176.600 -0.024 0.000 0.969 195 K CA -0.098 56.181 56.287 -0.013 0.000 0.908 195 K CB 0.495 32.989 32.500 -0.009 0.000 1.127 195 K HN 0.308 nan 8.250 nan 0.000 0.437 196 I N 4.269 124.819 120.570 -0.032 0.000 2.330 196 I HA 0.390 4.555 4.170 -0.008 0.000 0.289 196 I C 0.382 176.475 176.117 -0.039 0.000 1.001 196 I CA -0.805 60.472 61.300 -0.039 0.000 1.193 196 I CB 0.941 38.913 38.000 -0.045 0.000 1.345 196 I HN 0.393 nan 8.210 nan 0.000 0.461 197 R N 3.229 123.703 120.500 -0.044 0.000 2.549 197 R HA 0.304 4.639 4.340 -0.008 0.000 0.259 197 R C 0.140 176.413 176.300 -0.045 0.000 1.095 197 R CA -0.902 55.172 56.100 -0.043 0.000 1.148 197 R CB 0.704 30.973 30.300 -0.052 0.000 1.181 197 R HN 0.576 nan 8.270 nan 0.000 0.571 198 E N -0.126 120.052 120.200 -0.036 0.000 2.452 198 E HA 0.085 4.430 4.350 -0.008 0.000 0.261 198 E C 0.486 177.064 176.600 -0.036 0.000 0.987 198 E CA 1.170 57.554 56.400 -0.026 0.000 0.926 198 E CB 0.153 29.846 29.700 -0.011 0.000 0.934 198 E HN 0.710 nan 8.360 nan 0.000 0.452 199 G N 2.572 111.358 108.800 -0.022 0.000 2.195 199 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.246 199 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.246 199 G C 0.383 175.269 174.900 -0.024 0.000 0.984 199 G CA 0.116 45.206 45.100 -0.016 0.000 0.633 199 G HN 0.521 nan 8.290 nan 0.000 0.525 203 G N 3.638 112.440 108.800 0.003 0.000 2.636 203 G HA2 0.529 4.484 3.960 -0.008 0.000 0.246 203 G HA3 0.529 4.484 3.960 -0.008 0.000 0.246 203 G C 0.408 175.322 174.900 0.022 0.000 1.216 203 G CA 0.016 45.131 45.100 0.025 0.000 0.854 203 G HN 0.875 nan 8.290 nan 0.000 0.572 204 A N -0.419 122.425 122.820 0.039 0.000 2.540 204 A HA 0.506 4.821 4.320 -0.008 0.000 0.239 204 A C 1.716 179.317 177.584 0.027 0.000 1.061 204 A CA 1.250 53.310 52.037 0.038 0.000 0.758 204 A CB -0.399 18.629 19.000 0.047 0.000 0.991 204 A HN 2.621 nan 8.150 nan 0.000 0.502 205 G N 0.835 109.646 108.800 0.019 0.000 2.184 205 G HA2 0.104 4.059 3.960 -0.008 0.000 0.264 205 G HA3 0.104 4.059 3.960 -0.008 0.000 0.264 205 G C 0.679 175.578 174.900 -0.002 0.000 0.975 205 G CA 0.593 45.700 45.100 0.011 0.000 0.642 205 G HN 2.290 nan 8.290 nan 0.000 0.536 206 A N -0.354 122.459 122.820 -0.011 0.000 2.511 206 A HA 0.585 4.900 4.320 -0.008 0.000 0.242 206 A C 0.391 177.962 177.584 -0.022 0.000 1.069 206 A CA 0.890 52.910 52.037 -0.029 0.000 0.763 206 A CB 0.321 19.296 19.000 -0.041 0.000 1.001 206 A HN 0.375 nan 8.150 nan 0.000 0.498 207 K N 1.406 121.790 120.400 -0.026 0.000 2.274 207 K HA 0.665 4.980 4.320 -0.008 0.000 0.262 207 K C -1.037 175.547 176.600 -0.026 0.000 0.961 207 K CA 0.128 56.404 56.287 -0.019 0.000 0.833 207 K CB 1.499 33.989 32.500 -0.016 0.000 1.102 207 K HN 0.569 nan 8.250 nan 0.000 0.436 208 I N 5.040 125.597 120.570 -0.020 0.000 2.410 208 I HA 0.385 4.551 4.170 -0.008 0.000 0.286 208 I C -0.914 175.194 176.117 -0.016 0.000 1.009 208 I CA -0.770 60.516 61.300 -0.024 0.000 1.111 208 I CB 0.973 38.958 38.000 -0.025 0.000 1.262 208 I HN 0.256 nan 8.210 nan 0.000 0.443 209 L N 5.598 126.805 121.223 -0.027 0.000 2.362 209 L HA 0.915 5.250 4.340 -0.008 0.000 0.271 209 L C 0.449 177.285 176.870 -0.058 0.000 1.002 209 L CA -0.660 54.157 54.840 -0.039 0.000 0.818 209 L CB 1.859 43.894 42.059 -0.041 0.000 1.298 209 L HN 0.845 nan 8.230 nan 0.000 0.420 210 G N 2.019 110.761 108.800 -0.097 0.000 2.757 210 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.638 210 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.638 210 G C -0.632 174.221 174.900 -0.079 0.000 1.344 210 G CA -0.571 44.463 45.100 -0.109 0.000 0.855 210 G HN 0.788 nan 8.290 nan 0.000 0.537 211 N N 0.486 119.144 118.700 -0.070 0.000 2.895 211 N HA 0.420 5.155 4.740 -0.008 0.000 0.277 211 N C 0.408 175.902 175.510 -0.026 0.000 1.185 211 N CA 0.213 53.241 53.050 -0.037 0.000 1.106 211 N CB -0.932 37.535 38.487 -0.032 0.000 1.422 211 N HN 0.901 nan 8.380 nan 0.000 0.521 212 I N -2.143 118.414 120.570 -0.023 0.000 2.892 212 I HA 0.608 4.773 4.170 -0.008 0.000 0.306 212 I C -0.250 175.855 176.117 -0.019 0.000 1.078 212 I CA -1.037 60.250 61.300 -0.022 0.000 1.032 212 I CB 1.913 39.897 38.000 -0.027 0.000 1.229 212 I HN -0.108 nan 8.210 nan 0.000 0.435 213 E N 3.015 123.203 120.200 -0.020 0.000 2.249 213 E HA 0.428 4.773 4.350 -0.008 0.000 0.280 213 E C -1.086 175.497 176.600 -0.029 0.000 1.016 213 E CA -0.589 55.798 56.400 -0.022 0.000 0.830 213 E CB 2.589 32.276 29.700 -0.020 0.000 1.081 213 E HN 0.467 nan 8.360 nan 0.000 0.395 214 V N 2.793 122.686 119.914 -0.035 0.000 2.304 214 V HA 0.320 4.435 4.120 -0.008 0.000 0.278 214 V C 0.731 176.791 176.094 -0.057 0.000 1.018 214 V CA -0.801 61.472 62.300 -0.045 0.000 0.814 214 V CB 1.282 33.078 31.823 -0.045 0.000 1.021 214 V HN 0.719 nan 8.190 nan 0.000 0.440 215 G N 4.444 113.204 108.800 -0.066 0.000 2.667 215 G HA2 0.299 4.254 3.960 -0.008 0.000 0.250 215 G HA3 0.299 4.254 3.960 -0.008 0.000 0.250 215 G C 0.179 174.991 174.900 -0.148 0.000 1.212 215 G CA -0.721 44.327 45.100 -0.088 0.000 0.874 215 G HN 0.771 nan 8.290 nan 0.000 0.561 216 R N -0.181 120.208 120.500 -0.184 0.000 2.698 216 R HA 0.340 4.675 4.340 -0.008 0.000 0.266 216 R C 1.273 177.291 176.300 -0.470 0.000 1.026 216 R CA 0.356 56.313 56.100 -0.238 0.000 1.102 216 R CB -0.041 30.156 30.300 -0.172 0.000 0.978 216 R HN 1.194 nan 8.270 nan 0.000 0.436 217 G N 0.436 109.056 108.800 -0.301 0.000 2.196 217 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.268 217 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.268 217 G C 0.379 175.191 174.900 -0.148 0.000 0.975 217 G CA 0.361 45.319 45.100 -0.238 0.000 0.648 217 G HN 0.991 nan 8.290 nan 0.000 0.538 218 A N -0.371 122.359 122.820 -0.150 0.000 2.366 218 A HA 0.622 4.937 4.320 -0.008 0.000 0.249 218 A C 0.600 178.165 177.584 -0.031 0.000 1.084 218 A CA 0.722 52.717 52.037 -0.071 0.000 0.794 218 A CB 0.518 19.475 19.000 -0.072 0.000 1.034 218 A HN 0.548 nan 8.150 nan 0.000 0.491 219 K N 1.900 122.294 120.400 -0.010 0.000 2.450 219 K HA 0.432 4.747 4.320 -0.008 0.000 0.257 219 K C -1.340 175.244 176.600 -0.027 0.000 0.953 219 K CA -0.566 55.721 56.287 0.000 0.000 0.844 219 K CB 0.648 33.171 32.500 0.038 0.000 1.103 219 K HN 0.554 nan 8.250 nan 0.000 0.429 220 I N 4.041 124.585 120.570 -0.044 0.000 2.291 220 I HA 0.175 4.340 4.170 -0.008 0.000 0.290 220 I C 1.090 177.144 176.117 -0.105 0.000 1.050 220 I CA -0.416 60.832 61.300 -0.086 0.000 1.245 220 I CB 0.310 38.266 38.000 -0.073 0.000 1.405 220 I HN 0.691 nan 8.210 nan 0.000 0.478 221 G N 4.851 113.511 108.800 -0.233 0.000 2.484 221 G HA2 0.287 4.242 3.960 -0.008 0.000 0.235 221 G HA3 0.287 4.242 3.960 -0.008 0.000 0.235 221 G C 0.440 175.221 174.900 -0.199 0.000 1.282 221 G CA -0.280 44.614 45.100 -0.343 0.000 0.857 221 G HN 0.846 nan 8.290 nan 0.000 0.571 222 A N 0.542 123.391 122.820 0.049 0.000 2.531 222 A HA 0.517 4.833 4.320 -0.008 0.000 0.236 222 A C 1.746 179.347 177.584 0.028 0.000 1.062 222 A CA 1.203 53.285 52.037 0.076 0.000 0.760 222 A CB -0.293 18.804 19.000 0.161 0.000 0.995 222 A HN 2.670 nan 8.150 nan 0.000 0.501 223 G N 1.705 110.509 108.800 0.007 0.000 2.155 223 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.257 223 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.257 223 G C 0.492 175.368 174.900 -0.041 0.000 0.983 223 G CA 0.519 45.621 45.100 0.004 0.000 0.676 223 G HN 1.183 nan 8.290 nan 0.000 0.528 224 S N -1.074 114.567 115.700 -0.098 0.000 2.592 224 S HA 0.546 5.011 4.470 -0.008 0.000 0.271 224 S C 0.353 174.909 174.600 -0.074 0.000 1.326 224 S CA -0.196 57.930 58.200 -0.123 0.000 1.024 224 S CB 2.210 65.302 63.200 -0.180 0.000 0.921 224 S HN 0.688 nan 8.310 nan 0.000 0.527 225 V N 3.164 123.040 119.914 -0.064 0.000 2.376 225 V HA 0.319 4.434 4.120 -0.008 0.000 0.287 225 V C -0.577 175.487 176.094 -0.050 0.000 1.015 225 V CA -0.607 61.666 62.300 -0.046 0.000 0.834 225 V CB 1.397 33.200 31.823 -0.032 0.000 1.001 225 V HN 0.654 nan 8.190 nan 0.000 0.428 226 V N 6.942 126.827 119.914 -0.048 0.000 2.328 226 V HA 0.379 4.494 4.120 -0.008 0.000 0.278 226 V C 0.566 176.637 176.094 -0.039 0.000 1.021 226 V CA -0.079 62.193 62.300 -0.048 0.000 0.838 226 V CB 1.496 33.288 31.823 -0.052 0.000 0.999 226 V HN 0.758 nan 8.190 nan 0.000 0.447 227 L N 3.363 124.565 121.223 -0.036 0.000 2.701 227 L HA 0.366 4.701 4.340 -0.008 0.000 0.238 227 L C 0.670 177.522 176.870 -0.030 0.000 1.106 227 L CA 0.359 55.180 54.840 -0.032 0.000 0.898 227 L CB 0.527 42.569 42.059 -0.029 0.000 1.188 227 L HN 0.607 nan 8.230 nan 0.000 0.508 228 Q N -0.312 119.471 119.800 -0.029 0.000 2.413 228 Q HA 0.412 4.747 4.340 -0.008 0.000 0.276 228 Q C -2.461 173.523 176.000 -0.026 0.000 1.099 228 Q CA -2.005 53.782 55.803 -0.026 0.000 0.814 228 Q CB 2.052 30.776 28.738 -0.022 0.000 1.379 228 Q HN -0.186 nan 8.270 nan 0.000 0.436 229 P HA -0.044 nan 4.420 nan 0.000 0.265 229 P C -1.168 176.118 177.300 -0.024 0.000 1.187 229 P CA 0.130 63.216 63.100 -0.023 0.000 0.766 229 P CB 0.428 32.117 31.700 -0.018 0.000 0.820 230 V N 6.221 126.119 119.914 -0.028 0.000 2.370 230 V HA 0.298 4.413 4.120 -0.008 0.000 0.283 230 V C -2.003 174.075 176.094 -0.028 0.000 1.023 230 V CA -1.960 60.323 62.300 -0.029 0.000 0.857 230 V CB 1.236 33.036 31.823 -0.038 0.000 0.985 230 V HN 0.523 nan 8.190 nan 0.000 0.443 231 P HA 0.238 nan 4.420 nan 0.000 0.272 231 P C -2.649 174.635 177.300 -0.027 0.000 1.230 231 P CA -1.408 61.685 63.100 -0.011 0.000 0.788 231 P CB -0.184 31.521 31.700 0.008 0.000 0.949 232 P HA -0.056 nan 4.420 nan 0.000 0.266 232 P C -0.433 176.827 177.300 -0.066 0.000 1.193 232 P CA 0.670 63.689 63.100 -0.136 0.000 0.770 232 P CB -0.403 31.251 31.700 -0.077 0.000 0.836 233 H N -2.178 116.894 119.070 0.004 0.000 2.741 233 H HA -0.146 4.406 4.556 -0.008 0.000 0.305 233 H C -0.070 175.264 175.328 0.009 0.000 1.169 233 H CA 0.962 57.014 56.048 0.008 0.000 1.144 233 H CB -2.226 27.541 29.762 0.009 0.000 1.397 233 H HN 0.299 nan 8.280 nan 0.000 0.409 234 T N 0.022 114.612 114.554 0.059 0.000 2.924 234 T HA 0.502 4.847 4.350 -0.008 0.000 0.291 234 T C 0.289 175.004 174.700 0.025 0.000 1.045 234 T CA -0.618 61.509 62.100 0.044 0.000 1.015 234 T CB 1.932 70.815 68.868 0.024 0.000 1.103 234 T HN 0.179 nan 8.240 nan 0.000 0.496 235 T N 2.354 116.926 114.554 0.030 0.000 2.772 235 T HA 0.682 5.027 4.350 -0.008 0.000 0.288 235 T C -0.452 174.240 174.700 -0.013 0.000 0.994 235 T CA -0.528 61.584 62.100 0.021 0.000 0.951 235 T CB 1.009 69.917 68.868 0.066 0.000 0.933 235 T HN 0.708 nan 8.240 nan 0.000 0.447 236 A N 2.694 125.478 122.820 -0.061 0.000 2.317 236 A HA 0.973 5.288 4.320 -0.008 0.000 0.327 236 A C -0.263 177.193 177.584 -0.215 0.000 1.178 236 A CA -0.738 51.239 52.037 -0.100 0.000 0.817 236 A CB 0.908 19.858 19.000 -0.084 0.000 1.189 236 A HN 1.134 nan 8.150 nan 0.000 0.489 237 A N 0.848 123.519 122.820 -0.249 0.000 2.604 237 A HA 0.949 5.264 4.320 -0.008 0.000 0.295 237 A C -0.004 177.432 177.584 -0.246 0.000 1.067 237 A CA 0.194 51.953 52.037 -0.464 0.000 0.683 237 A CB 0.828 19.293 19.000 -0.893 0.000 1.281 237 A HN 2.892 nan 8.150 nan 0.000 0.407 238 G N -1.368 107.296 108.800 -0.227 0.000 2.479 238 G HA2 0.458 4.413 3.960 -0.008 0.000 0.686 238 G HA3 0.458 4.413 3.960 -0.008 0.000 0.686 238 G C -1.238 173.623 174.900 -0.065 0.000 1.295 238 G CA -0.202 44.849 45.100 -0.081 0.000 0.922 238 G HN 1.819 nan 8.290 nan 0.000 0.582 239 V N 3.004 122.902 119.914 -0.027 0.000 2.357 239 V HA 0.563 4.678 4.120 -0.008 0.000 0.281 239 V C -1.125 174.960 176.094 -0.014 0.000 1.015 239 V CA -0.692 61.595 62.300 -0.023 0.000 0.827 239 V CB 1.028 32.845 31.823 -0.010 0.000 1.018 239 V HN 0.917 nan 8.190 nan 0.000 0.432 240 P HA 0.546 nan 4.420 nan 0.000 0.276 240 P C -0.313 176.964 177.300 -0.038 0.000 1.261 240 P CA -0.372 62.711 63.100 -0.028 0.000 0.800 240 P CB 1.085 32.771 31.700 -0.023 0.000 1.066 241 A N 1.570 124.359 122.820 -0.052 0.000 2.425 241 A HA 0.480 4.795 4.320 -0.008 0.000 0.249 241 A C 0.654 178.209 177.584 -0.048 0.000 1.084 241 A CA -0.410 51.586 52.037 -0.069 0.000 0.781 241 A CB 0.034 18.983 19.000 -0.085 0.000 1.019 241 A HN 0.702 nan 8.150 nan 0.000 0.490 242 R N 1.671 122.144 120.500 -0.046 0.000 2.837 242 R HA 0.606 4.941 4.340 -0.008 0.000 0.271 242 R C -1.179 175.106 176.300 -0.026 0.000 0.993 242 R CA -0.971 55.113 56.100 -0.027 0.000 0.931 242 R CB 0.666 30.959 30.300 -0.012 0.000 1.206 242 R HN 0.376 nan 8.270 nan 0.000 0.474 243 I N 2.934 123.496 120.570 -0.013 0.000 2.598 243 I HA -0.045 4.121 4.170 -0.008 0.000 0.284 243 I C 1.365 177.490 176.117 0.013 0.000 1.140 243 I CA -0.038 61.261 61.300 -0.003 0.000 1.420 243 I CB 0.989 38.991 38.000 0.004 0.000 1.387 243 I HN 0.717 nan 8.210 nan 0.000 0.553 244 V N 3.245 123.175 119.914 0.027 0.000 3.432 244 V HA 0.774 4.889 4.120 -0.008 0.000 0.298 244 V C 0.469 176.602 176.094 0.064 0.000 1.464 244 V CA 0.598 62.930 62.300 0.054 0.000 1.046 244 V CB 0.252 32.129 31.823 0.090 0.000 0.887 244 V HN 0.909 nan 8.190 nan 0.000 0.441 245 G N 0.883 109.716 108.800 0.055 0.000 2.325 245 G HA2 0.479 4.434 3.960 -0.008 0.000 0.295 245 G HA3 0.479 4.434 3.960 -0.008 0.000 0.295 245 G C -1.637 173.297 174.900 0.056 0.000 1.274 245 G CA -0.356 44.779 45.100 0.059 0.000 0.857 245 G HN 0.724 nan 8.290 nan 0.000 0.499 246 K N -0.170 120.265 120.400 0.059 0.000 2.468 246 K HA 0.735 5.050 4.320 -0.008 0.000 0.252 246 K C -3.068 173.574 176.600 0.070 0.000 0.932 246 K CA -1.612 54.715 56.287 0.065 0.000 0.794 246 K CB 2.777 35.312 32.500 0.060 0.000 1.241 246 K HN 0.328 nan 8.250 nan 0.000 0.428 247 P HA 0.040 nan 4.420 nan 0.000 0.269 247 P C -0.525 176.814 177.300 0.066 0.000 1.215 247 P CA -0.221 62.927 63.100 0.080 0.000 0.780 247 P CB 0.449 32.201 31.700 0.087 0.000 0.898 248 D N -0.729 119.706 120.400 0.059 0.000 2.352 248 D HA -0.001 4.634 4.640 -0.008 0.000 0.232 248 D C 0.440 176.763 176.300 0.039 0.000 1.055 248 D CA 0.851 54.877 54.000 0.043 0.000 0.891 248 D CB 0.037 40.861 40.800 0.041 0.000 0.897 248 D HN 0.388 nan 8.370 nan 0.000 0.529 249 S N -1.130 114.601 115.700 0.052 0.000 2.564 249 S HA 0.208 4.673 4.470 -0.008 0.000 0.274 249 S C 0.292 174.941 174.600 0.082 0.000 1.124 249 S CA -0.856 57.374 58.200 0.050 0.000 0.869 249 S CB 2.681 65.907 63.200 0.045 0.000 1.105 249 S HN -0.216 nan 8.310 nan 0.000 0.472 250 D N 0.911 121.356 120.400 0.075 0.000 2.178 250 D HA -0.001 4.634 4.640 -0.008 0.000 0.201 250 D C 0.243 176.651 176.300 0.180 0.000 0.980 250 D CA 1.204 55.287 54.000 0.139 0.000 0.842 250 D CB 0.141 40.987 40.800 0.077 0.000 0.948 250 D HN 0.549 nan 8.370 nan 0.000 0.472 251 K N -0.795 119.663 120.400 0.096 0.000 2.752 251 K HA 0.202 4.517 4.320 -0.008 0.000 0.199 251 K C -2.201 174.425 176.600 0.042 0.000 1.069 251 K CA -1.389 54.934 56.287 0.060 0.000 1.033 251 K CB 2.088 34.616 32.500 0.045 0.000 1.229 251 K HN -0.088 nan 8.250 nan 0.000 0.572 252 P HA -0.210 nan 4.420 nan 0.000 0.219 252 P C 0.325 177.636 177.300 0.018 0.000 1.146 252 P CA 0.880 64.000 63.100 0.034 0.000 0.808 252 P CB 0.151 31.873 31.700 0.036 0.000 0.779 258 Q N 1.320 121.019 119.800 -0.169 0.000 2.425 258 Q HA 0.064 4.399 4.340 -0.008 0.000 0.204 258 Q C -0.085 175.862 176.000 -0.088 0.000 0.933 258 Q CA 0.309 56.045 55.803 -0.111 0.000 0.939 258 Q CB -0.094 28.563 28.738 -0.134 0.000 1.044 258 Q HN 0.606 nan 8.270 nan 0.000 0.513 259 H N 0.491 119.576 119.070 0.025 0.000 2.928 259 H HA -0.037 4.515 4.556 -0.008 0.000 0.338 259 H C -0.045 175.324 175.328 0.069 0.000 1.047 259 H CA 0.254 56.272 56.048 -0.051 0.000 1.435 259 H CB 0.073 29.808 29.762 -0.045 0.000 1.428 259 H HN 0.084 nan 8.280 nan 0.000 0.590 260 F N 1.230 121.260 119.950 0.134 0.000 2.619 260 F HA 0.252 4.774 4.527 -0.008 0.000 0.382 260 F C 0.675 176.509 175.800 0.056 0.000 1.466 260 F CA -1.109 56.936 58.000 0.075 0.000 1.137 260 F CB -0.302 38.725 39.000 0.045 0.000 1.205 260 F HN 0.424 nan 8.300 nan 0.000 0.525 261 N N 0.689 119.436 118.700 0.079 0.000 2.443 261 N HA 0.142 4.877 4.740 -0.008 0.000 0.184 261 N C 0.658 176.230 175.510 0.102 0.000 1.037 261 N CA 1.269 54.361 53.050 0.070 0.000 0.896 261 N CB 0.224 38.712 38.487 0.002 0.000 0.959 261 N HN 0.676 nan 8.380 nan 0.000 0.442 262 G N 0.000 108.884 108.800 0.140 0.000 5.446 262 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 262 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 262 G CA 0.000 45.165 45.100 0.109 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925