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 3gvd_1_J DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF N 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 S N 1.669 117.370 115.700 0.003 0.000 2.563 2 S HA 0.106 4.577 4.470 0.000 0.000 0.284 2 S C 1.113 175.707 174.600 -0.009 0.000 1.331 2 S CA 0.548 58.748 58.200 0.000 0.000 1.047 2 S CB 1.211 64.410 63.200 -0.002 0.000 0.859 2 S HN 0.828 nan 8.310 nan 0.000 0.514 3 S N 1.255 116.951 115.700 -0.006 0.000 2.423 3 S HA -0.059 4.412 4.470 0.000 0.000 0.231 3 S C 1.427 176.019 174.600 -0.013 0.000 1.014 3 S CA 0.903 59.095 58.200 -0.013 0.000 0.965 3 S CB -0.128 63.067 63.200 -0.009 0.000 0.785 3 S HN 0.640 nan 8.310 nan 0.000 0.495 4 E N 0.350 120.544 120.200 -0.009 0.000 2.474 4 E HA 0.090 4.441 4.350 0.000 0.000 0.194 4 E C 1.660 178.252 176.600 -0.013 0.000 1.041 4 E CA 0.188 56.584 56.400 -0.007 0.000 0.874 4 E CB 0.038 29.735 29.700 -0.005 0.000 0.914 4 E HN 0.534 nan 8.360 nan 0.000 0.498 5 E N 0.704 120.894 120.200 -0.017 0.000 2.046 5 E HA -0.111 4.239 4.350 0.000 0.000 0.190 5 E C 1.827 178.407 176.600 -0.034 0.000 0.982 5 E CA 0.408 56.793 56.400 -0.026 0.000 0.800 5 E CB -0.073 29.614 29.700 -0.022 0.000 0.756 5 E HN 0.064 nan 8.360 nan 0.000 0.449 6 L N 0.909 122.115 121.223 -0.030 0.000 2.141 6 L HA -0.093 4.247 4.340 0.000 0.000 0.209 6 L C 1.986 178.861 176.870 0.009 0.000 1.094 6 L CA 1.808 56.630 54.840 -0.029 0.000 0.763 6 L CB -0.490 41.538 42.059 -0.051 0.000 0.908 6 L HN 0.110 nan 8.230 nan 0.000 0.437 7 E N -0.789 119.419 120.200 0.013 0.000 2.150 7 E HA -0.248 4.103 4.350 0.000 0.000 0.193 7 E C 2.194 178.823 176.600 0.049 0.000 0.985 7 E CA 1.361 57.795 56.400 0.056 0.000 0.814 7 E CB -0.186 29.534 29.700 0.034 0.000 0.752 7 E HN 0.632 nan 8.360 nan 0.000 0.466 8 Q N -0.337 119.458 119.800 -0.009 0.000 2.050 8 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 8 Q C 2.233 178.165 176.000 -0.115 0.000 0.980 8 Q CA 1.704 57.473 55.803 -0.055 0.000 0.840 8 Q CB -0.205 28.493 28.738 -0.067 0.000 0.898 8 Q HN 0.327 nan 8.270 nan 0.000 0.424 9 V N 0.467 120.300 119.914 -0.134 0.000 2.490 9 V HA -0.213 3.907 4.120 0.000 0.000 0.250 9 V C 1.634 177.654 176.094 -0.123 0.000 1.061 9 V CA 1.742 63.891 62.300 -0.252 0.000 1.064 9 V CB -0.499 31.193 31.823 -0.217 0.000 0.670 9 V HN 0.681 nan 8.190 nan 0.000 0.461 10 W N -0.139 121.064 121.300 -0.163 0.000 2.418 10 W HA -0.135 4.525 4.660 0.000 0.000 0.292 10 W C 2.367 178.825 176.519 -0.102 0.000 1.213 10 W CA 1.298 58.573 57.345 -0.116 0.000 1.283 10 W CB -0.136 29.274 29.460 -0.083 0.000 1.119 10 W HN 0.338 nan 8.180 nan 0.000 0.542 11 S N 1.119 116.711 115.700 -0.179 0.000 2.423 11 S HA -0.191 4.279 4.470 0.000 0.000 0.231 11 S C 1.185 175.619 174.600 -0.277 0.000 1.014 11 S CA 1.714 59.764 58.200 -0.251 0.000 0.965 11 S CB -0.280 62.858 63.200 -0.104 0.000 0.785 11 S HN 0.325 nan 8.310 nan 0.000 0.495 12 N N 1.458 120.009 118.700 -0.249 0.000 2.216 12 N HA 0.128 4.868 4.740 0.000 0.000 0.183 12 N C 1.497 176.884 175.510 -0.204 0.000 1.017 12 N CA 0.786 53.724 53.050 -0.186 0.000 0.861 12 N CB -0.250 38.103 38.487 -0.224 0.000 0.986 12 N HN 0.336 nan 8.380 nan 0.000 0.428 13 I N 0.820 121.194 120.570 -0.327 0.000 2.315 13 I HA -0.214 3.956 4.170 0.000 0.000 0.248 13 I C 1.964 177.735 176.117 -0.576 0.000 1.117 13 I CA 1.026 62.089 61.300 -0.395 0.000 1.404 13 I CB -0.050 37.704 38.000 -0.411 0.000 1.071 13 I HN 0.127 nan 8.210 nan 0.000 0.419 14 K N 0.168 120.112 120.400 -0.761 0.000 2.025 14 K HA -0.109 4.211 4.320 0.000 0.000 0.207 14 K C 2.364 178.751 176.600 -0.355 0.000 1.049 14 K CA 1.398 57.306 56.287 -0.632 0.000 0.933 14 K CB -0.198 31.931 32.500 -0.619 0.000 0.714 14 K HN 0.150 nan 8.250 nan 0.000 0.438 15 S N 1.434 116.967 115.700 -0.278 0.000 2.351 15 S HA -0.188 4.282 4.470 0.000 0.000 0.220 15 S C 1.796 176.288 174.600 -0.180 0.000 1.035 15 S CA 1.487 59.578 58.200 -0.182 0.000 1.031 15 S CB -0.239 62.883 63.200 -0.130 0.000 0.928 15 S HN 0.319 nan 8.310 nan 0.000 0.433 16 E N 0.896 120.987 120.200 -0.182 0.000 2.114 16 E HA -0.232 4.118 4.350 0.000 0.000 0.199 16 E C 2.264 178.699 176.600 -0.276 0.000 1.008 16 E CA 1.191 57.477 56.400 -0.189 0.000 0.810 16 E CB -0.290 29.314 29.700 -0.160 0.000 0.739 16 E HN 0.530 nan 8.360 nan 0.000 0.456 17 A N 1.288 123.919 122.820 -0.316 0.000 1.902 17 A HA -0.205 4.116 4.320 0.000 0.000 0.217 17 A C 2.053 179.480 177.584 -0.261 0.000 1.181 17 A CA 1.367 53.183 52.037 -0.369 0.000 0.623 17 A CB -0.377 18.441 19.000 -0.304 0.000 0.818 17 A HN 0.091 nan 8.150 nan 0.000 0.443 18 R N -0.650 119.745 120.500 -0.176 0.000 2.083 18 R HA -0.118 4.222 4.340 0.000 0.000 0.237 18 R C 2.440 178.690 176.300 -0.083 0.000 1.137 18 R CA 1.361 57.404 56.100 -0.094 0.000 0.951 18 R CB -0.470 29.782 30.300 -0.080 0.000 0.851 18 R HN 0.515 nan 8.270 nan 0.000 0.434 19 A N 0.962 123.715 122.820 -0.111 0.000 2.014 19 A HA -0.050 4.270 4.320 0.000 0.000 0.218 19 A C 2.158 179.682 177.584 -0.100 0.000 1.163 19 A CA 0.765 52.751 52.037 -0.085 0.000 0.652 19 A CB -0.332 18.619 19.000 -0.081 0.000 0.808 19 A HN 0.158 nan 8.150 nan 0.000 0.449 20 L N -0.726 120.360 121.223 -0.228 0.000 1.994 20 L HA -0.216 4.124 4.340 0.000 0.000 0.208 20 L C 3.135 179.979 176.870 -0.044 0.000 1.071 20 L CA 1.265 55.888 54.840 -0.362 0.000 0.745 20 L CB -0.565 40.835 42.059 -1.100 0.000 0.892 20 L HN 0.439 nan 8.230 nan 0.000 0.431 21 A N -0.454 122.403 122.820 0.060 0.000 1.986 21 A HA -0.289 4.031 4.320 0.000 0.000 0.220 21 A C 2.103 179.801 177.584 0.190 0.000 1.171 21 A CA 2.080 54.332 52.037 0.358 0.000 0.640 21 A CB -0.497 18.668 19.000 0.275 0.000 0.811 21 A HN 0.442 nan 8.150 nan 0.000 0.451 22 E N -0.831 119.423 120.200 0.091 0.000 2.031 22 E HA -0.165 4.186 4.350 0.000 0.000 0.193 22 E C 1.965 178.607 176.600 0.071 0.000 0.994 22 E CA 1.682 58.118 56.400 0.060 0.000 0.800 22 E CB -0.421 29.293 29.700 0.023 0.000 0.752 22 E HN 0.581 nan 8.360 nan 0.000 0.447 23 C N 0.235 119.580 119.300 0.075 0.000 2.435 23 C HA -0.027 4.433 4.460 0.000 0.000 0.279 23 C C 1.072 176.126 174.990 0.107 0.000 1.321 23 C CA 0.521 59.584 59.018 0.076 0.000 1.752 23 C CB -0.585 27.194 27.740 0.065 0.000 1.959 23 C HN 0.339 nan 8.230 nan 0.000 0.500 24 E N -0.542 119.762 120.200 0.174 0.000 2.914 24 E HA 0.270 4.620 4.350 0.000 0.000 0.246 24 E C -1.914 174.781 176.600 0.158 0.000 1.146 24 E CA -1.869 54.636 56.400 0.175 0.000 0.803 24 E CB 0.560 30.403 29.700 0.238 0.000 1.409 24 E HN 0.098 nan 8.360 nan 0.000 0.392 25 P HA -0.158 nan 4.420 nan 0.000 0.218 25 P C 1.342 178.669 177.300 0.045 0.000 1.148 25 P CA 1.240 64.382 63.100 0.070 0.000 0.822 25 P CB 0.083 31.810 31.700 0.045 0.000 0.784 26 M N -1.807 117.813 119.600 0.033 0.000 2.346 26 M HA -0.115 4.365 4.480 0.000 0.000 0.263 26 M C 1.554 177.841 176.300 -0.022 0.000 1.064 26 M CA 1.515 56.819 55.300 0.005 0.000 1.083 26 M CB -0.492 32.107 32.600 -0.001 0.000 1.399 26 M HN 0.025 nan 8.290 nan 0.000 0.435 27 L N -1.926 119.276 121.223 -0.036 0.000 2.672 27 L HA 0.219 4.560 4.340 0.000 0.000 0.236 27 L C 2.504 179.231 176.870 -0.238 0.000 1.092 27 L CA -0.111 54.612 54.840 -0.196 0.000 0.887 27 L CB -0.368 41.456 42.059 -0.392 0.000 1.168 27 L HN 0.137 nan 8.230 nan 0.000 0.502 28 A N 0.318 123.155 122.820 0.028 0.000 1.971 28 A HA -0.281 4.039 4.320 0.000 0.000 0.222 28 A C 2.442 180.102 177.584 0.126 0.000 1.182 28 A CA 2.606 54.746 52.037 0.173 0.000 0.649 28 A CB -0.543 18.537 19.000 0.133 0.000 0.818 28 A HN 0.385 nan 8.150 nan 0.000 0.458 29 S N -1.674 114.067 115.700 0.067 0.000 2.371 29 S HA -0.046 4.424 4.470 0.000 0.000 0.224 29 S C 1.620 176.303 174.600 0.139 0.000 1.029 29 S CA 1.136 59.393 58.200 0.095 0.000 0.978 29 S CB -0.476 62.764 63.200 0.067 0.000 0.833 29 S HN 0.707 nan 8.310 nan 0.000 0.466 30 F N 2.140 122.049 119.950 -0.068 0.000 2.126 30 F HA -0.134 4.393 4.527 0.000 0.000 0.299 30 F C 1.515 177.309 175.800 -0.009 0.000 1.096 30 F CA 1.337 59.291 58.000 -0.076 0.000 1.255 30 F CB -0.513 38.372 39.000 -0.191 0.000 0.997 30 F HN 0.128 nan 8.300 nan 0.000 0.479 31 F N -0.271 119.572 119.950 -0.179 0.000 2.365 31 F HA -0.047 4.481 4.527 0.000 0.000 0.300 31 F C 2.492 178.180 175.800 -0.187 0.000 1.090 31 F CA 1.458 59.286 58.000 -0.285 0.000 1.408 31 F CB -1.469 37.489 39.000 -0.069 0.000 1.060 31 F HN 0.190 nan 8.300 nan 0.000 0.534 32 H N -0.153 118.918 119.070 0.002 0.000 2.294 32 H HA 0.136 4.692 4.556 0.000 0.000 0.306 32 H C 2.248 177.475 175.328 -0.168 0.000 1.065 32 H CA 1.501 57.518 56.048 -0.052 0.000 1.343 32 H CB -0.243 29.509 29.762 -0.018 0.000 1.396 32 H HN 0.033 nan 8.280 nan 0.000 0.506 33 A N -0.937 121.819 122.820 -0.106 0.000 2.019 33 A HA -0.137 4.184 4.320 0.000 0.000 0.219 33 A C 2.305 179.537 177.584 -0.586 0.000 1.164 33 A CA 2.061 53.930 52.037 -0.280 0.000 0.644 33 A CB -0.722 18.276 19.000 -0.003 0.000 0.805 33 A HN 0.545 nan 8.150 nan 0.000 0.449 34 T N -1.170 113.169 114.554 -0.358 0.000 3.010 34 T HA 0.273 4.623 4.350 0.000 0.000 0.252 34 T C 1.533 176.232 174.700 -0.001 0.000 1.047 34 T CA 1.099 63.071 62.100 -0.214 0.000 1.140 34 T CB -0.053 68.635 68.868 -0.300 0.000 0.885 34 T HN 0.334 nan 8.240 nan 0.000 0.464 35 L N -0.796 120.382 121.223 -0.075 0.000 2.738 35 L HA 0.371 4.711 4.340 0.000 0.000 0.175 35 L C 1.960 178.827 176.870 -0.005 0.000 1.125 35 L CA 0.182 55.071 54.840 0.082 0.000 0.857 35 L CB -0.263 41.743 42.059 -0.089 0.000 1.300 35 L HN 0.055 nan 8.230 nan 0.000 0.499 36 L N 0.599 121.709 121.223 -0.189 0.000 2.131 36 L HA -0.165 4.176 4.340 0.000 0.000 0.210 36 L C 2.367 179.058 176.870 -0.299 0.000 1.092 36 L CA 1.367 56.072 54.840 -0.225 0.000 0.759 36 L CB -0.364 41.576 42.059 -0.199 0.000 0.903 36 L HN 0.231 nan 8.230 nan 0.000 0.435 37 K N -1.057 119.024 120.400 -0.532 0.000 2.432 37 K HA -0.017 4.303 4.320 0.000 0.000 0.196 37 K C 0.036 176.400 176.600 -0.393 0.000 1.038 37 K CA 0.276 56.233 56.287 -0.549 0.000 0.986 37 K CB 0.102 32.169 32.500 -0.723 0.000 0.782 37 K HN 0.390 nan 8.250 nan 0.000 0.485 38 H N -1.106 117.953 119.070 -0.018 0.000 2.502 38 H HA 0.106 4.663 4.556 0.000 0.000 0.338 38 H C 0.053 175.464 175.328 0.139 0.000 1.155 38 H CA -0.508 55.554 56.048 0.023 0.000 1.237 38 H CB 1.917 31.659 29.762 -0.034 0.000 1.534 38 H HN -0.047 nan 8.280 nan 0.000 0.523 39 E N 0.272 120.546 120.200 0.122 0.000 2.476 39 E HA 0.027 4.377 4.350 0.000 0.000 0.199 39 E C -0.655 175.839 176.600 -0.176 0.000 1.021 39 E CA -0.046 56.399 56.400 0.075 0.000 0.907 39 E CB 0.408 30.122 29.700 0.023 0.000 0.974 39 E HN 0.673 nan 8.360 nan 0.000 0.489 40 N N -2.174 116.132 118.700 -0.657 0.000 3.046 40 N HA 0.024 4.765 4.740 0.000 0.000 0.243 40 N C -0.126 174.385 175.510 -1.667 0.000 1.452 40 N CA -0.690 51.645 53.050 -1.193 0.000 0.882 40 N CB 0.278 38.448 38.487 -0.528 0.000 1.425 40 N HN -0.115 nan 8.380 nan 0.000 0.517 41 L N 0.266 120.710 121.223 -1.297 0.000 2.131 41 L HA 0.270 4.610 4.340 0.000 0.000 0.210 41 L C 1.839 178.442 176.870 -0.444 0.000 1.092 41 L CA 2.424 56.796 54.840 -0.781 0.000 0.759 41 L CB -1.085 40.827 42.059 -0.245 0.000 0.903 41 L HN 0.890 nan 8.230 nan 0.000 0.435 42 G N -1.381 107.191 108.800 -0.380 0.000 2.421 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 42 G C 1.520 176.370 174.900 -0.083 0.000 1.171 42 G CA 0.899 45.899 45.100 -0.166 0.000 0.775 42 G HN 0.501 nan 8.290 nan 0.000 0.543 43 S N 1.416 116.950 115.700 -0.276 0.000 2.348 43 S HA -0.050 4.420 4.470 0.000 0.000 0.221 43 S C 2.805 177.057 174.600 -0.580 0.000 1.033 43 S CA 1.358 59.324 58.200 -0.390 0.000 1.010 43 S CB -0.615 62.333 63.200 -0.419 0.000 0.891 43 S HN 0.617 nan 8.310 nan 0.000 0.442 44 A N 1.924 124.429 122.820 -0.525 0.000 1.859 44 A HA -0.115 4.206 4.320 0.000 0.000 0.217 44 A C 2.167 179.756 177.584 0.008 0.000 1.198 44 A CA 1.743 53.659 52.037 -0.201 0.000 0.629 44 A CB -1.026 18.011 19.000 0.061 0.000 0.830 44 A HN 0.393 nan 8.150 nan 0.000 0.446 45 L N 0.973 122.225 121.223 0.049 0.000 2.079 45 L HA -0.168 4.173 4.340 0.000 0.000 0.210 45 L C 2.755 179.723 176.870 0.163 0.000 1.081 45 L CA 2.918 57.869 54.840 0.185 0.000 0.752 45 L CB -0.777 41.416 42.059 0.223 0.000 0.896 45 L HN 0.564 nan 8.230 nan 0.000 0.433 46 S N -2.315 113.442 115.700 0.096 0.000 2.428 46 S HA -0.223 4.247 4.470 0.000 0.000 0.230 46 S C 2.085 176.684 174.600 -0.001 0.000 1.014 46 S CA 0.857 59.034 58.200 -0.038 0.000 0.957 46 S CB -1.002 62.085 63.200 -0.188 0.000 0.784 46 S HN 0.561 nan 8.310 nan 0.000 0.499 47 Y N 2.102 122.347 120.300 -0.091 0.000 2.109 47 Y HA 0.053 4.603 4.550 0.000 0.000 0.285 47 Y C 2.088 178.011 175.900 0.038 0.000 1.131 47 Y CA 1.536 59.624 58.100 -0.020 0.000 1.121 47 Y CB -0.467 38.004 38.460 0.019 0.000 0.987 47 Y HN 0.186 nan 8.280 nan 0.000 0.495 48 I N -0.608 120.114 120.570 0.253 0.000 2.091 48 I HA -0.368 3.803 4.170 0.000 0.000 0.239 48 I C 2.165 178.301 176.117 0.032 0.000 1.061 48 I CA 1.213 62.610 61.300 0.162 0.000 1.317 48 I CB -0.614 37.507 38.000 0.202 0.000 1.031 48 I HN 0.241 nan 8.210 nan 0.000 0.401 49 L N 0.726 121.977 121.223 0.047 0.000 2.129 49 L HA -0.218 4.122 4.340 0.000 0.000 0.212 49 L C 2.626 179.490 176.870 -0.009 0.000 1.087 49 L CA 2.120 56.976 54.840 0.027 0.000 0.757 49 L CB -1.366 40.724 42.059 0.051 0.000 0.896 49 L HN 0.260 nan 8.230 nan 0.000 0.434 50 A N -0.787 122.002 122.820 -0.053 0.000 1.873 50 A HA -0.190 4.130 4.320 0.000 0.000 0.215 50 A C 2.146 179.680 177.584 -0.084 0.000 1.186 50 A CA 1.748 53.732 52.037 -0.089 0.000 0.616 50 A CB -0.495 18.415 19.000 -0.150 0.000 0.823 50 A HN 0.485 nan 8.150 nan 0.000 0.442 51 N N -0.568 118.071 118.700 -0.102 0.000 2.270 51 N HA -0.079 4.661 4.740 0.000 0.000 0.181 51 N C 1.613 177.128 175.510 0.008 0.000 1.016 51 N CA 1.258 54.271 53.050 -0.062 0.000 0.870 51 N CB -0.174 38.279 38.487 -0.056 0.000 0.979 51 N HN 0.397 nan 8.380 nan 0.000 0.431 52 K N 0.736 121.155 120.400 0.031 0.000 2.103 52 K HA 0.150 4.470 4.320 0.000 0.000 0.204 52 K C 1.680 178.322 176.600 0.070 0.000 1.052 52 K CA 0.565 56.922 56.287 0.115 0.000 0.945 52 K CB -0.001 32.596 32.500 0.161 0.000 0.722 52 K HN 0.100 nan 8.250 nan 0.000 0.443 53 L N 0.206 121.436 121.223 0.012 0.000 2.592 53 L HA 0.243 4.583 4.340 0.000 0.000 0.227 53 L C 0.401 177.254 176.870 -0.028 0.000 1.127 53 L CA -0.510 54.301 54.840 -0.047 0.000 0.884 53 L CB -0.038 42.006 42.059 -0.026 0.000 1.065 53 L HN 0.047 nan 8.230 nan 0.000 0.457 54 A N 0.769 123.582 122.820 -0.011 0.000 2.445 54 A HA 0.272 4.592 4.320 0.000 0.000 0.242 54 A C -0.001 177.591 177.584 0.013 0.000 1.075 54 A CA 0.173 52.212 52.037 0.003 0.000 0.777 54 A CB 0.263 19.257 19.000 -0.009 0.000 1.013 54 A HN 0.352 nan 8.150 nan 0.000 0.493 55 N N 0.858 119.582 118.700 0.039 0.000 2.708 55 N HA 0.359 5.100 4.740 0.000 0.000 0.257 55 N C -2.647 172.889 175.510 0.044 0.000 1.373 55 N CA -1.376 51.704 53.050 0.049 0.000 0.843 55 N CB 2.024 40.570 38.487 0.099 0.000 1.503 55 N HN 0.091 nan 8.380 nan 0.000 0.504 56 P HA 0.145 nan 4.420 nan 0.000 0.225 56 P C 1.272 178.584 177.300 0.019 0.000 1.148 56 P CA 0.803 63.916 63.100 0.021 0.000 0.779 56 P CB 0.357 32.068 31.700 0.017 0.000 0.780 57 I N -2.103 118.494 120.570 0.045 0.000 2.493 57 I HA -0.069 4.101 4.170 0.000 0.000 0.254 57 I C 1.353 177.439 176.117 -0.053 0.000 1.160 57 I CA 1.111 62.417 61.300 0.009 0.000 1.445 57 I CB -0.041 38.003 38.000 0.074 0.000 1.086 57 I HN -0.018 nan 8.210 nan 0.000 0.433 58 M N 0.891 120.492 119.600 0.002 0.000 2.299 58 M HA 0.344 4.824 4.480 0.000 0.000 0.210 58 M C -2.839 173.468 176.300 0.011 0.000 0.981 58 M CA -1.535 53.749 55.300 -0.027 0.000 1.014 58 M CB 1.372 33.926 32.600 -0.077 0.000 2.651 58 M HN -0.304 nan 8.290 nan 0.000 0.426 59 P HA 0.264 nan 4.420 nan 0.000 0.274 59 P C 0.233 177.520 177.300 -0.022 0.000 1.260 59 P CA 0.032 63.126 63.100 -0.009 0.000 0.793 59 P CB 0.506 32.197 31.700 -0.014 0.000 1.048 60 A N 1.122 123.920 122.820 -0.036 0.000 1.908 60 A HA -0.210 4.110 4.320 0.000 0.000 0.218 60 A C 1.993 179.531 177.584 -0.077 0.000 1.181 60 A CA 2.313 54.310 52.037 -0.068 0.000 0.627 60 A CB -1.818 17.119 19.000 -0.104 0.000 0.818 60 A HN 0.679 nan 8.150 nan 0.000 0.445 61 I N -2.213 118.321 120.570 -0.060 0.000 2.286 61 I HA -0.092 4.078 4.170 0.000 0.000 0.248 61 I C 2.459 178.549 176.117 -0.044 0.000 1.115 61 I CA 1.454 62.724 61.300 -0.049 0.000 1.392 61 I CB -0.627 37.357 38.000 -0.026 0.000 1.065 61 I HN 0.179 nan 8.210 nan 0.000 0.418 62 A N 1.779 124.575 122.820 -0.039 0.000 1.898 62 A HA -0.013 4.307 4.320 0.000 0.000 0.216 62 A C 2.350 179.907 177.584 -0.045 0.000 1.181 62 A CA 1.562 53.576 52.037 -0.039 0.000 0.620 62 A CB -0.864 18.113 19.000 -0.037 0.000 0.819 62 A HN 0.494 nan 8.150 nan 0.000 0.442 63 I N -1.099 119.444 120.570 -0.044 0.000 2.179 63 I HA -0.238 3.933 4.170 0.000 0.000 0.242 63 I C 2.696 178.762 176.117 -0.086 0.000 1.088 63 I CA 1.347 62.619 61.300 -0.047 0.000 1.357 63 I CB -0.310 37.673 38.000 -0.028 0.000 1.051 63 I HN 0.312 nan 8.210 nan 0.000 0.409 64 R N 0.911 121.354 120.500 -0.095 0.000 2.117 64 R HA -0.230 4.110 4.340 0.000 0.000 0.243 64 R C 2.109 178.327 176.300 -0.136 0.000 1.143 64 R CA 1.770 57.798 56.100 -0.120 0.000 0.968 64 R CB -0.154 30.090 30.300 -0.092 0.000 0.863 64 R HN 0.461 nan 8.270 nan 0.000 0.444 65 E N -0.577 119.563 120.200 -0.099 0.000 2.077 65 E HA -0.168 4.183 4.350 0.000 0.000 0.193 65 E C 1.970 178.493 176.600 -0.127 0.000 0.989 65 E CA 1.515 57.857 56.400 -0.096 0.000 0.800 65 E CB 0.062 29.728 29.700 -0.057 0.000 0.746 65 E HN 0.162 nan 8.360 nan 0.000 0.452 66 V N 0.807 120.653 119.914 -0.115 0.000 2.343 66 V HA -0.217 3.903 4.120 0.000 0.000 0.247 66 V C 2.327 178.259 176.094 -0.271 0.000 1.051 66 V CA 1.258 63.487 62.300 -0.117 0.000 1.036 66 V CB -0.316 31.484 31.823 -0.038 0.000 0.654 66 V HN 0.130 nan 8.190 nan 0.000 0.451 67 V N -0.175 119.544 119.914 -0.326 0.000 2.358 67 V HA -0.192 3.928 4.120 0.000 0.000 0.246 67 V C 2.541 178.150 176.094 -0.808 0.000 1.047 67 V CA 1.758 63.710 62.300 -0.579 0.000 1.035 67 V CB -0.617 30.876 31.823 -0.550 0.000 0.658 67 V HN 0.582 nan 8.190 nan 0.000 0.452 68 E N -0.060 119.826 120.200 -0.524 0.000 2.106 68 E HA -0.258 4.092 4.350 0.000 0.000 0.192 68 E C 2.189 178.594 176.600 -0.325 0.000 0.984 68 E CA 1.222 57.383 56.400 -0.399 0.000 0.806 68 E CB -0.113 29.457 29.700 -0.217 0.000 0.750 68 E HN 0.736 nan 8.360 nan 0.000 0.458 69 E N 0.842 120.849 120.200 -0.322 0.000 2.077 69 E HA -0.174 4.176 4.350 0.000 0.000 0.193 69 E C 2.029 178.312 176.600 -0.530 0.000 0.989 69 E CA 1.019 57.252 56.400 -0.278 0.000 0.800 69 E CB 0.002 29.603 29.700 -0.165 0.000 0.746 69 E HN 0.169 nan 8.360 nan 0.000 0.452 70 A N 0.318 122.575 122.820 -0.938 0.000 1.898 70 A HA -0.167 4.153 4.320 0.000 0.000 0.216 70 A C 1.915 179.129 177.584 -0.616 0.000 1.181 70 A CA 1.250 52.385 52.037 -1.505 0.000 0.620 70 A CB -0.742 17.443 19.000 -1.358 0.000 0.819 70 A HN 0.371 nan 8.150 nan 0.000 0.442 71 Y N 0.111 120.141 120.300 -0.450 0.000 2.242 71 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 71 Y C 2.551 178.342 175.900 -0.182 0.000 1.137 71 Y CA 0.927 58.869 58.100 -0.263 0.000 1.181 71 Y CB -0.832 37.506 38.460 -0.203 0.000 0.989 71 Y HN 0.312 nan 8.280 nan 0.000 0.527 72 R N -0.740 119.751 120.500 -0.016 0.000 2.081 72 R HA -0.146 4.194 4.340 0.000 0.000 0.235 72 R C 2.635 178.949 176.300 0.024 0.000 1.131 72 R CA 1.511 57.608 56.100 -0.005 0.000 0.960 72 R CB -0.554 29.734 30.300 -0.019 0.000 0.856 72 R HN 0.180 nan 8.270 nan 0.000 0.436 73 S N 0.534 116.248 115.700 0.023 0.000 2.335 73 S HA -0.145 4.325 4.470 0.000 0.000 0.217 73 S C 0.503 175.204 174.600 0.167 0.000 1.032 73 S CA 1.117 59.416 58.200 0.166 0.000 0.985 73 S CB -0.011 63.454 63.200 0.441 0.000 0.896 73 S HN 0.165 nan 8.310 nan 0.000 0.445 74 D N -0.053 120.411 120.400 0.107 0.000 2.458 74 D HA 0.628 5.268 4.640 0.000 0.000 0.258 74 D C 0.468 176.802 176.300 0.057 0.000 1.134 74 D CA 0.193 54.271 54.000 0.130 0.000 0.915 74 D CB 1.009 41.948 40.800 0.232 0.000 1.028 74 D HN 0.225 nan 8.370 nan 0.000 0.508 75 A N 3.178 126.024 122.820 0.044 0.000 2.024 75 A HA -0.227 4.093 4.320 0.000 0.000 0.220 75 A C 1.944 179.509 177.584 -0.032 0.000 1.164 75 A CA 1.111 53.138 52.037 -0.017 0.000 0.643 75 A CB -0.705 18.293 19.000 -0.003 0.000 0.806 75 A HN 0.783 nan 8.150 nan 0.000 0.451 76 H N -0.561 118.482 119.070 -0.045 0.000 2.489 76 H HA -0.049 4.507 4.556 0.000 0.000 0.293 76 H C 1.828 177.110 175.328 -0.077 0.000 1.066 76 H CA 1.580 57.602 56.048 -0.043 0.000 1.305 76 H CB -0.096 29.666 29.762 -0.000 0.000 1.386 76 H HN 0.518 nan 8.280 nan 0.000 0.551 77 M N -0.136 119.418 119.600 -0.077 0.000 2.195 77 M HA -0.199 4.281 4.480 0.000 0.000 0.260 77 M C 2.222 178.324 176.300 -0.331 0.000 1.066 77 M CA 1.475 56.675 55.300 -0.166 0.000 1.089 77 M CB -0.109 32.409 32.600 -0.137 0.000 1.377 77 M HN 0.232 nan 8.290 nan 0.000 0.411 78 I N -1.123 119.186 120.570 -0.435 0.000 2.617 78 I HA -0.158 4.012 4.170 0.000 0.000 0.256 78 I C 2.125 178.075 176.117 -0.278 0.000 1.167 78 I CA 0.443 61.486 61.300 -0.428 0.000 1.469 78 I CB -0.155 37.552 38.000 -0.488 0.000 1.098 78 I HN 0.020 nan 8.210 nan 0.000 0.436 79 V N 0.002 119.721 119.914 -0.324 0.000 2.453 79 V HA -0.218 3.903 4.120 0.000 0.000 0.247 79 V C 2.488 178.400 176.094 -0.304 0.000 1.048 79 V CA 1.797 63.897 62.300 -0.334 0.000 1.049 79 V CB -0.438 31.094 31.823 -0.485 0.000 0.672 79 V HN 0.364 nan 8.190 nan 0.000 0.457 80 S N 0.584 116.082 115.700 -0.337 0.000 2.351 80 S HA -0.245 4.226 4.470 0.000 0.000 0.220 80 S C 2.296 176.866 174.600 -0.051 0.000 1.035 80 S CA 1.669 59.779 58.200 -0.151 0.000 1.031 80 S CB -0.662 62.489 63.200 -0.081 0.000 0.928 80 S HN 0.656 nan 8.310 nan 0.000 0.433 81 A N 1.823 124.611 122.820 -0.053 0.000 1.873 81 A HA -0.087 4.233 4.320 0.000 0.000 0.218 81 A C 2.402 180.099 177.584 0.187 0.000 1.193 81 A CA 2.202 54.292 52.037 0.089 0.000 0.629 81 A CB -1.392 17.639 19.000 0.051 0.000 0.826 81 A HN 0.566 nan 8.150 nan 0.000 0.447 82 A N -0.796 122.054 122.820 0.050 0.000 1.892 82 A HA -0.217 4.103 4.320 0.000 0.000 0.218 82 A C 2.238 179.847 177.584 0.042 0.000 1.188 82 A CA 1.805 53.861 52.037 0.033 0.000 0.631 82 A CB -0.528 18.452 19.000 -0.033 0.000 0.822 82 A HN 0.420 nan 8.150 nan 0.000 0.447 83 R N 0.153 120.663 120.500 0.018 0.000 2.083 83 R HA -0.139 4.202 4.340 0.000 0.000 0.237 83 R C 1.603 177.950 176.300 0.079 0.000 1.137 83 R CA 1.719 57.839 56.100 0.032 0.000 0.951 83 R CB -1.073 29.233 30.300 0.011 0.000 0.851 83 R HN 0.576 nan 8.270 nan 0.000 0.434 84 D N 0.395 120.874 120.400 0.131 0.000 2.178 84 D HA -0.107 4.533 4.640 0.000 0.000 0.201 84 D C 2.038 178.466 176.300 0.213 0.000 0.980 84 D CA 0.810 54.930 54.000 0.200 0.000 0.842 84 D CB -0.194 40.769 40.800 0.272 0.000 0.948 84 D HN 0.244 nan 8.370 nan 0.000 0.472 85 I N 0.558 121.232 120.570 0.174 0.000 2.163 85 I HA -0.220 3.950 4.170 0.000 0.000 0.240 85 I C 2.424 178.576 176.117 0.058 0.000 1.081 85 I CA 0.621 61.918 61.300 -0.005 0.000 1.353 85 I CB -0.133 37.834 38.000 -0.056 0.000 1.054 85 I HN -0.032 nan 8.210 nan 0.000 0.407 86 L N 0.560 121.838 121.223 0.092 0.000 2.013 86 L HA -0.276 4.064 4.340 0.000 0.000 0.212 86 L C 2.905 179.819 176.870 0.074 0.000 1.073 86 L CA 1.603 56.512 54.840 0.115 0.000 0.753 86 L CB -1.063 41.045 42.059 0.081 0.000 0.890 86 L HN 0.286 nan 8.230 nan 0.000 0.432 87 A N 0.091 122.947 122.820 0.059 0.000 1.873 87 A HA -0.183 4.137 4.320 0.000 0.000 0.218 87 A C 2.342 179.938 177.584 0.019 0.000 1.193 87 A CA 2.238 54.299 52.037 0.041 0.000 0.629 87 A CB -0.979 18.050 19.000 0.047 0.000 0.826 87 A HN 0.214 nan 8.150 nan 0.000 0.447 88 V N 0.074 119.996 119.914 0.014 0.000 2.295 88 V HA -0.243 3.877 4.120 0.000 0.000 0.246 88 V C 2.742 178.808 176.094 -0.046 0.000 1.049 88 V CA 2.149 64.436 62.300 -0.023 0.000 1.024 88 V CB -0.904 30.893 31.823 -0.044 0.000 0.648 88 V HN 0.512 nan 8.190 nan 0.000 0.447 89 R N 0.004 120.474 120.500 -0.049 0.000 2.091 89 R HA -0.092 4.248 4.340 0.000 0.000 0.238 89 R C 2.093 178.346 176.300 -0.078 0.000 1.136 89 R CA 1.695 57.733 56.100 -0.103 0.000 0.959 89 R CB -0.778 29.432 30.300 -0.151 0.000 0.856 89 R HN 0.507 nan 8.270 nan 0.000 0.437 90 L N -0.634 120.572 121.223 -0.028 0.000 2.270 90 L HA 0.005 4.345 4.340 0.000 0.000 0.210 90 L C 2.348 179.208 176.870 -0.017 0.000 1.104 90 L CA 0.966 55.796 54.840 -0.016 0.000 0.804 90 L CB -0.081 41.986 42.059 0.013 0.000 0.937 90 L HN 0.069 nan 8.230 nan 0.000 0.450 91 R N -1.327 119.163 120.500 -0.017 0.000 2.225 91 R HA 0.051 4.392 4.340 0.000 0.000 0.194 91 R C 0.079 176.366 176.300 -0.022 0.000 0.957 91 R CA 0.011 56.104 56.100 -0.013 0.000 1.042 91 R CB 0.290 30.587 30.300 -0.006 0.000 1.004 91 R HN 0.035 nan 8.270 nan 0.000 0.509 92 D N 1.423 121.801 120.400 -0.038 0.000 2.359 92 D HA 0.108 4.748 4.640 0.000 0.000 0.230 92 D C -1.595 174.679 176.300 -0.044 0.000 1.118 92 D CA -2.557 51.415 54.000 -0.047 0.000 0.844 92 D CB 1.678 42.433 40.800 -0.074 0.000 1.059 92 D HN -0.109 nan 8.370 nan 0.000 0.493 93 P HA -0.123 nan 4.420 nan 0.000 0.218 93 P C 0.951 178.235 177.300 -0.027 0.000 1.149 93 P CA 0.643 63.728 63.100 -0.025 0.000 0.817 93 P CB 0.225 31.920 31.700 -0.008 0.000 0.785 94 A N 0.230 123.037 122.820 -0.021 0.000 2.172 94 A HA 0.050 4.370 4.320 0.000 0.000 0.216 94 A C 1.297 178.862 177.584 -0.031 0.000 1.154 94 A CA 0.943 52.971 52.037 -0.015 0.000 0.701 94 A CB -0.955 18.047 19.000 0.003 0.000 0.789 94 A HN 0.257 nan 8.150 nan 0.000 0.465 95 V N -1.418 118.464 119.914 -0.053 0.000 2.555 95 V HA 0.690 4.810 4.120 0.000 0.000 0.302 95 V C -0.709 175.325 176.094 -0.099 0.000 1.038 95 V CA -0.168 62.091 62.300 -0.068 0.000 0.887 95 V CB 1.885 33.661 31.823 -0.078 0.000 0.991 95 V HN 0.354 nan 8.190 nan 0.000 0.434 96 D N 2.084 122.418 120.400 -0.110 0.000 2.582 96 D HA 0.283 4.923 4.640 0.000 0.000 0.246 96 D C -0.140 176.038 176.300 -0.203 0.000 1.334 96 D CA -0.212 53.699 54.000 -0.148 0.000 0.805 96 D CB 0.137 40.878 40.800 -0.099 0.000 1.087 96 D HN 0.662 nan 8.370 nan 0.000 0.499 97 K N 0.087 120.363 120.400 -0.208 0.000 2.535 97 K HA 0.241 4.561 4.320 0.000 0.000 0.250 97 K C -0.472 176.001 176.600 -0.211 0.000 0.948 97 K CA -0.757 55.397 56.287 -0.223 0.000 0.796 97 K CB 1.695 34.127 32.500 -0.114 0.000 1.216 97 K HN -0.280 nan 8.250 nan 0.000 0.432 98 Y N 0.480 120.716 120.300 -0.107 0.000 2.241 98 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 98 Y C 2.445 178.246 175.900 -0.165 0.000 1.166 98 Y CA 1.911 59.934 58.100 -0.127 0.000 1.203 98 Y CB -0.270 38.123 38.460 -0.112 0.000 0.977 98 Y HN 0.636 nan 8.280 nan 0.000 0.529 99 S N -2.083 113.607 115.700 -0.018 0.000 2.461 99 S HA -0.123 4.347 4.470 0.000 0.000 0.228 99 S C 1.885 176.400 174.600 -0.142 0.000 1.005 99 S CA 1.080 59.222 58.200 -0.097 0.000 0.942 99 S CB -0.827 62.289 63.200 -0.140 0.000 0.776 99 S HN 0.390 nan 8.310 nan 0.000 0.514 100 T N 3.799 118.295 114.554 -0.096 0.000 2.652 100 T HA -0.020 4.330 4.350 0.000 0.000 0.267 100 T C -0.648 173.991 174.700 -0.103 0.000 1.039 100 T CA 1.755 63.841 62.100 -0.024 0.000 1.153 100 T CB -1.508 67.384 68.868 0.041 0.000 0.863 100 T HN 0.403 nan 8.240 nan 0.000 0.428 101 P HA -0.032 nan 4.420 nan 0.000 0.216 101 P C 1.624 178.521 177.300 -0.671 0.000 1.150 101 P CA 0.637 63.481 63.100 -0.426 0.000 0.837 101 P CB -0.138 31.235 31.700 -0.545 0.000 0.786 102 L N -1.497 119.384 121.223 -0.570 0.000 2.095 102 L HA -0.036 4.304 4.340 0.000 0.000 0.204 102 L C 2.085 179.023 176.870 0.113 0.000 1.080 102 L CA 1.720 56.376 54.840 -0.307 0.000 0.759 102 L CB -1.271 40.704 42.059 -0.140 0.000 0.914 102 L HN -0.138 nan 8.230 nan 0.000 0.439 103 L N -1.934 119.241 121.223 -0.080 0.000 2.068 103 L HA -0.126 4.215 4.340 0.000 0.000 0.204 103 L C 1.893 178.809 176.870 0.077 0.000 1.076 103 L CA 1.143 55.897 54.840 -0.143 0.000 0.753 103 L CB -0.351 41.268 42.059 -0.733 0.000 0.910 103 L HN 0.275 nan 8.230 nan 0.000 0.439 104 Y N -1.635 118.806 120.300 0.236 0.000 2.638 104 Y HA 0.271 4.822 4.550 0.000 0.000 0.275 104 Y C 0.801 176.708 175.900 0.013 0.000 1.122 104 Y CA -1.024 57.194 58.100 0.197 0.000 1.266 104 Y CB -0.037 38.496 38.460 0.122 0.000 1.317 104 Y HN -0.159 nan 8.280 nan 0.000 0.501 105 L N 3.417 124.604 121.223 -0.061 0.000 2.456 105 L HA 0.098 4.438 4.340 0.000 0.000 0.277 105 L C 1.345 178.025 176.870 -0.318 0.000 1.124 105 L CA -0.068 54.689 54.840 -0.138 0.000 0.880 105 L CB 0.788 42.785 42.059 -0.103 0.000 1.192 105 L HN 0.259 nan 8.230 nan 0.000 0.463 106 K N 1.833 122.105 120.400 -0.214 0.000 2.362 106 K HA -0.047 4.273 4.320 0.000 0.000 0.200 106 K C 1.557 177.989 176.600 -0.280 0.000 1.046 106 K CA 1.135 57.168 56.287 -0.424 0.000 0.952 106 K CB -0.021 32.196 32.500 -0.471 0.000 0.753 106 K HN 0.649 nan 8.250 nan 0.000 0.466 107 G N 0.433 109.166 108.800 -0.111 0.000 2.453 107 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 107 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 107 G C 1.186 176.092 174.900 0.010 0.000 1.147 107 G CA 0.107 45.197 45.100 -0.017 0.000 0.802 107 G HN 0.365 nan 8.290 nan 0.000 0.535 108 F N 1.290 121.145 119.950 -0.159 0.000 2.146 108 F HA 0.017 4.544 4.527 0.000 0.000 0.298 108 F C 2.530 178.308 175.800 -0.036 0.000 1.096 108 F CA 1.706 59.632 58.000 -0.123 0.000 1.275 108 F CB -0.236 38.648 39.000 -0.193 0.000 1.008 108 F HN 0.297 nan 8.300 nan 0.000 0.480 109 H N -0.531 118.548 119.070 0.014 0.000 2.353 109 H HA -0.049 4.507 4.556 0.000 0.000 0.300 109 H C 2.394 177.757 175.328 0.059 0.000 1.090 109 H CA 0.866 56.900 56.048 -0.022 0.000 1.327 109 H CB -0.305 29.424 29.762 -0.055 0.000 1.383 109 H HN 0.377 nan 8.280 nan 0.000 0.508 110 A N 0.945 123.901 122.820 0.227 0.000 1.933 110 A HA -0.140 4.180 4.320 0.000 0.000 0.218 110 A C 2.314 179.995 177.584 0.163 0.000 1.175 110 A CA 1.326 53.551 52.037 0.314 0.000 0.628 110 A CB -0.658 18.521 19.000 0.300 0.000 0.814 110 A HN 0.437 nan 8.150 nan 0.000 0.444 111 L N -0.967 120.283 121.223 0.044 0.000 2.109 111 L HA -0.166 4.175 4.340 0.000 0.000 0.207 111 L C 2.352 179.259 176.870 0.061 0.000 1.086 111 L CA 1.540 56.404 54.840 0.039 0.000 0.760 111 L CB -0.295 41.735 42.059 -0.047 0.000 0.910 111 L HN 0.316 nan 8.230 nan 0.000 0.437 112 Q N 0.173 119.902 119.800 -0.118 0.000 2.172 112 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 112 Q C 2.324 178.347 176.000 0.037 0.000 0.964 112 Q CA 1.364 57.115 55.803 -0.087 0.000 0.855 112 Q CB -0.555 28.053 28.738 -0.216 0.000 0.918 112 Q HN 0.674 nan 8.270 nan 0.000 0.444 113 A N 0.651 123.527 122.820 0.092 0.000 1.930 113 A HA -0.201 4.119 4.320 0.000 0.000 0.217 113 A C 2.017 179.666 177.584 0.108 0.000 1.175 113 A CA 1.356 53.458 52.037 0.108 0.000 0.627 113 A CB -0.839 18.250 19.000 0.148 0.000 0.815 113 A HN 0.450 nan 8.150 nan 0.000 0.443 114 Y N 0.760 121.085 120.300 0.042 0.000 2.181 114 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 114 Y C 2.289 178.243 175.900 0.090 0.000 1.146 114 Y CA 1.946 60.071 58.100 0.042 0.000 1.164 114 Y CB -0.409 38.052 38.460 0.001 0.000 0.982 114 Y HN 0.238 nan 8.280 nan 0.000 0.515 115 R N -0.228 120.012 120.500 -0.434 0.000 2.105 115 R HA -0.152 4.188 4.340 0.000 0.000 0.239 115 R C 2.053 178.269 176.300 -0.140 0.000 1.135 115 R CA 1.816 57.627 56.100 -0.480 0.000 0.967 115 R CB -0.525 29.695 30.300 -0.134 0.000 0.861 115 R HN 0.373 nan 8.270 nan 0.000 0.442 116 I N 0.036 120.591 120.570 -0.025 0.000 2.252 116 I HA -0.105 4.065 4.170 0.000 0.000 0.245 116 I C 2.445 178.655 176.117 0.155 0.000 1.102 116 I CA 1.474 62.813 61.300 0.064 0.000 1.385 116 I CB -0.730 37.276 38.000 0.010 0.000 1.064 116 I HN 0.213 nan 8.210 nan 0.000 0.414 117 G N -1.251 107.603 108.800 0.090 0.000 2.443 117 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 117 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 117 G C 1.732 176.741 174.900 0.181 0.000 1.131 117 G CA 0.616 45.801 45.100 0.142 0.000 0.775 117 G HN 0.463 nan 8.290 nan 0.000 0.547 118 H N -1.461 117.574 119.070 -0.058 0.000 2.428 118 H HA -0.081 4.475 4.556 0.000 0.000 0.296 118 H C 2.173 177.600 175.328 0.165 0.000 1.062 118 H CA 1.205 57.232 56.048 -0.035 0.000 1.350 118 H CB 0.016 29.539 29.762 -0.398 0.000 1.403 118 H HN 0.516 nan 8.280 nan 0.000 0.533 119 W N 0.905 122.220 121.300 0.026 0.000 2.409 119 W HA -0.132 4.528 4.660 0.000 0.000 0.299 119 W C 1.863 178.395 176.519 0.022 0.000 1.203 119 W CA 0.366 57.722 57.345 0.019 0.000 1.298 119 W CB -0.345 29.140 29.460 0.042 0.000 1.127 119 W HN 0.078 nan 8.180 nan 0.000 0.528 120 L N 0.346 121.740 121.223 0.284 0.000 2.127 120 L HA -0.236 4.104 4.340 0.000 0.000 0.211 120 L C 2.207 179.070 176.870 -0.013 0.000 1.089 120 L CA 1.558 56.458 54.840 0.100 0.000 0.757 120 L CB -1.833 40.359 42.059 0.222 0.000 0.899 120 L HN 0.359 nan 8.230 nan 0.000 0.434 121 W N 0.094 121.316 121.300 -0.129 0.000 2.381 121 W HA -0.126 4.534 4.660 0.000 0.000 0.301 121 W C 1.911 178.306 176.519 -0.207 0.000 1.205 121 W CA 1.453 58.715 57.345 -0.138 0.000 1.285 121 W CB 0.043 29.439 29.460 -0.107 0.000 1.133 121 W HN 0.210 nan 8.180 nan 0.000 0.521 122 A N 0.028 122.765 122.820 -0.138 0.000 2.259 122 A HA -0.015 4.305 4.320 0.000 0.000 0.208 122 A C 1.106 178.473 177.584 -0.361 0.000 1.201 122 A CA 0.635 52.529 52.037 -0.238 0.000 0.824 122 A CB -0.354 18.525 19.000 -0.201 0.000 0.838 122 A HN 0.287 nan 8.150 nan 0.000 0.485 123 Q N -0.347 119.191 119.800 -0.438 0.000 2.155 123 Q HA 0.207 4.547 4.340 0.000 0.000 0.273 123 Q C -0.284 175.509 176.000 -0.345 0.000 0.857 123 Q CA 0.038 55.533 55.803 -0.514 0.000 1.116 123 Q CB -0.301 27.895 28.738 -0.902 0.000 1.209 123 Q HN 0.504 nan 8.270 nan 0.000 0.460 124 D N 0.403 120.620 120.400 -0.306 0.000 2.755 124 D HA -0.247 4.393 4.640 0.000 0.000 0.228 124 D C -0.559 175.608 176.300 -0.221 0.000 1.172 124 D CA 0.850 54.690 54.000 -0.268 0.000 0.630 124 D CB -0.063 40.612 40.800 -0.208 0.000 1.040 124 D HN 0.301 nan 8.370 nan 0.000 0.418 125 R N 0.099 120.471 120.500 -0.214 0.000 3.220 125 R HA 0.192 4.532 4.340 0.000 0.000 0.324 125 R C 1.195 177.448 176.300 -0.079 0.000 1.283 125 R CA -0.414 55.614 56.100 -0.120 0.000 1.387 125 R CB 0.532 30.792 30.300 -0.066 0.000 1.413 125 R HN 0.129 nan 8.270 nan 0.000 0.610 126 K N 0.534 120.831 120.400 -0.172 0.000 2.167 126 K HA 0.005 4.325 4.320 0.000 0.000 0.203 126 K C 1.948 178.564 176.600 0.026 0.000 1.052 126 K CA 1.181 57.377 56.287 -0.151 0.000 0.956 126 K CB 0.181 32.355 32.500 -0.543 0.000 0.735 126 K HN 0.231 nan 8.250 nan 0.000 0.451 127 A N 0.926 123.736 122.820 -0.016 0.000 2.019 127 A HA -0.131 4.190 4.320 0.000 0.000 0.219 127 A C 1.974 179.601 177.584 0.071 0.000 1.164 127 A CA 1.139 53.192 52.037 0.026 0.000 0.644 127 A CB -0.255 18.738 19.000 -0.012 0.000 0.805 127 A HN 0.223 nan 8.150 nan 0.000 0.449 128 L N -1.192 120.074 121.223 0.071 0.000 2.249 128 L HA 0.285 4.626 4.340 0.000 0.000 0.207 128 L C 2.529 179.511 176.870 0.186 0.000 1.090 128 L CA 1.576 56.483 54.840 0.112 0.000 0.802 128 L CB -0.558 41.544 42.059 0.072 0.000 0.947 128 L HN 0.263 nan 8.230 nan 0.000 0.453 129 A N -0.392 122.541 122.820 0.189 0.000 2.019 129 A HA -0.119 4.201 4.320 0.000 0.000 0.219 129 A C 2.042 179.722 177.584 0.160 0.000 1.164 129 A CA 1.569 53.737 52.037 0.218 0.000 0.644 129 A CB -0.617 18.597 19.000 0.357 0.000 0.805 129 A HN 0.375 nan 8.150 nan 0.000 0.449 130 I N -1.766 118.907 120.570 0.170 0.000 2.406 130 I HA -0.122 4.049 4.170 0.000 0.000 0.249 130 I C 2.237 178.397 176.117 0.071 0.000 1.122 130 I CA 0.842 62.196 61.300 0.090 0.000 1.431 130 I CB -1.436 36.637 38.000 0.123 0.000 1.087 130 I HN 0.593 nan 8.210 nan 0.000 0.424 131 Y N 1.574 121.884 120.300 0.017 0.000 2.181 131 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 131 Y C 2.383 178.276 175.900 -0.012 0.000 1.146 131 Y CA 1.737 59.837 58.100 0.000 0.000 1.164 131 Y CB -0.290 38.171 38.460 0.003 0.000 0.982 131 Y HN 0.028 nan 8.280 nan 0.000 0.515 132 L N 0.332 121.568 121.223 0.021 0.000 2.093 132 L HA -0.213 4.127 4.340 0.000 0.000 0.208 132 L C 2.719 179.517 176.870 -0.119 0.000 1.085 132 L CA 1.695 56.494 54.840 -0.069 0.000 0.755 132 L CB -0.762 41.342 42.059 0.076 0.000 0.904 132 L HN 0.360 nan 8.230 nan 0.000 0.435 133 Q N 0.607 120.365 119.800 -0.071 0.000 2.045 133 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 133 Q C 1.837 177.763 176.000 -0.124 0.000 0.991 133 Q CA 2.107 57.860 55.803 -0.083 0.000 0.851 133 Q CB -0.061 28.606 28.738 -0.118 0.000 0.911 133 Q HN 0.516 nan 8.270 nan 0.000 0.418 134 N N -0.139 118.466 118.700 -0.159 0.000 2.300 134 N HA -0.143 4.597 4.740 0.000 0.000 0.179 134 N C 1.794 177.162 175.510 -0.237 0.000 1.016 134 N CA 1.098 54.050 53.050 -0.164 0.000 0.876 134 N CB -0.118 38.290 38.487 -0.131 0.000 0.979 134 N HN 0.301 nan 8.380 nan 0.000 0.432 135 Q N 1.412 120.991 119.800 -0.369 0.000 2.084 135 Q HA -0.032 4.309 4.340 0.000 0.000 0.202 135 Q C 1.857 177.649 176.000 -0.346 0.000 0.978 135 Q CA 1.274 56.832 55.803 -0.408 0.000 0.844 135 Q CB -0.327 28.073 28.738 -0.563 0.000 0.898 135 Q HN 0.073 nan 8.270 nan 0.000 0.426 136 V N -0.005 119.728 119.914 -0.301 0.000 2.515 136 V HA -0.176 3.944 4.120 0.000 0.000 0.250 136 V C 2.313 178.252 176.094 -0.258 0.000 1.058 136 V CA 1.728 63.822 62.300 -0.345 0.000 1.064 136 V CB -0.669 31.070 31.823 -0.140 0.000 0.675 136 V HN 0.425 nan 8.190 nan 0.000 0.461 137 S N -0.527 115.083 115.700 -0.150 0.000 2.387 137 S HA -0.121 4.349 4.470 0.000 0.000 0.226 137 S C 1.946 176.497 174.600 -0.081 0.000 1.026 137 S CA 1.483 59.639 58.200 -0.073 0.000 0.972 137 S CB -0.024 63.143 63.200 -0.055 0.000 0.814 137 S HN 0.341 nan 8.310 nan 0.000 0.477 138 V N 1.756 121.589 119.914 -0.134 0.000 2.379 138 V HA -0.044 4.076 4.120 0.000 0.000 0.245 138 V C 2.768 178.796 176.094 -0.109 0.000 1.044 138 V CA 1.692 63.928 62.300 -0.107 0.000 1.036 138 V CB -1.100 30.651 31.823 -0.120 0.000 0.664 138 V HN 0.576 nan 8.190 nan 0.000 0.453 139 A N -0.734 121.941 122.820 -0.241 0.000 1.897 139 A HA -0.036 4.285 4.320 0.000 0.000 0.215 139 A C 1.740 179.338 177.584 0.024 0.000 1.181 139 A CA 1.566 53.440 52.037 -0.272 0.000 0.620 139 A CB -0.321 18.263 19.000 -0.693 0.000 0.821 139 A HN 0.516 nan 8.150 nan 0.000 0.443 140 F N -1.451 118.520 119.950 0.034 0.000 2.706 140 F HA 0.390 4.917 4.527 0.000 0.000 0.313 140 F C 1.652 177.478 175.800 0.043 0.000 1.096 140 F CA -0.619 57.413 58.000 0.055 0.000 1.219 140 F CB -0.579 38.468 39.000 0.077 0.000 1.051 140 F HN 0.298 nan 8.300 nan 0.000 0.568 141 G N 1.595 110.492 108.800 0.161 0.000 2.249 141 G HA2 -0.213 3.748 3.960 0.000 0.000 0.273 141 G HA3 -0.213 3.748 3.960 0.000 0.000 0.273 141 G C -0.344 174.620 174.900 0.106 0.000 1.036 141 G CA 0.399 45.559 45.100 0.101 0.000 0.824 141 G HN 0.206 nan 8.290 nan 0.000 0.504 142 V N 0.432 120.420 119.914 0.124 0.000 2.443 142 V HA 0.485 4.606 4.120 0.000 0.000 0.293 142 V C -0.637 175.492 176.094 0.058 0.000 1.021 142 V CA -0.859 61.503 62.300 0.104 0.000 0.848 142 V CB 1.972 33.892 31.823 0.162 0.000 0.998 142 V HN 0.328 nan 8.190 nan 0.000 0.424 143 D N 5.550 125.967 120.400 0.028 0.000 2.454 143 D HA 0.443 5.084 4.640 0.000 0.000 0.225 143 D C -0.632 175.664 176.300 -0.008 0.000 1.081 143 D CA -0.135 53.868 54.000 0.004 0.000 0.864 143 D CB 0.867 41.669 40.800 0.002 0.000 1.040 143 D HN 0.434 nan 8.370 nan 0.000 0.517 144 I N 3.926 124.490 120.570 -0.010 0.000 2.382 144 I HA 0.105 4.276 4.170 0.000 0.000 0.285 144 I C 0.427 176.540 176.117 -0.006 0.000 1.007 144 I CA -0.945 60.334 61.300 -0.035 0.000 1.142 144 I CB 1.417 39.375 38.000 -0.070 0.000 1.289 144 I HN 0.331 nan 8.210 nan 0.000 0.453 145 H N 9.216 128.212 119.070 -0.124 0.000 2.928 145 H HA 0.096 4.652 4.556 0.000 0.000 0.338 145 H C -1.723 173.534 175.328 -0.119 0.000 1.047 145 H CA -1.142 54.810 56.048 -0.160 0.000 1.435 145 H CB 1.638 31.251 29.762 -0.248 0.000 1.428 145 H HN 0.362 nan 8.280 nan 0.000 0.590 146 P HA -0.024 nan 4.420 nan 0.000 0.233 146 P C 0.676 177.939 177.300 -0.062 0.000 1.167 146 P CA 0.932 64.035 63.100 0.004 0.000 0.770 146 P CB 0.143 31.764 31.700 -0.131 0.000 0.837 147 A N -0.276 122.420 122.820 -0.206 0.000 2.218 147 A HA 0.408 4.729 4.320 0.000 0.000 0.209 147 A C 1.354 178.921 177.584 -0.028 0.000 1.168 147 A CA 0.189 51.974 52.037 -0.419 0.000 0.804 147 A CB -0.831 17.773 19.000 -0.659 0.000 0.834 147 A HN 0.253 nan 8.150 nan 0.000 0.482 148 A N -0.203 122.632 122.820 0.026 0.000 2.466 148 A HA 0.447 4.767 4.320 0.000 0.000 0.238 148 A C 0.317 177.939 177.584 0.063 0.000 1.074 148 A CA 0.615 52.620 52.037 -0.053 0.000 0.774 148 A CB -0.099 18.773 19.000 -0.213 0.000 1.015 148 A HN 0.248 nan 8.150 nan 0.000 0.498 149 T N 2.572 117.111 114.554 -0.024 0.000 2.963 149 T HA 0.492 4.842 4.350 0.000 0.000 0.343 149 T C -0.404 174.254 174.700 -0.070 0.000 1.146 149 T CA 0.191 62.291 62.100 -0.001 0.000 1.016 149 T CB -0.332 68.573 68.868 0.062 0.000 1.046 149 T HN 0.423 nan 8.240 nan 0.000 0.496 150 I N 2.507 123.025 120.570 -0.087 0.000 2.362 150 I HA 0.484 4.654 4.170 0.000 0.000 0.289 150 I C 1.223 177.348 176.117 0.014 0.000 0.994 150 I CA -0.807 60.426 61.300 -0.112 0.000 1.158 150 I CB 1.689 39.484 38.000 -0.342 0.000 1.315 150 I HN 0.621 nan 8.210 nan 0.000 0.451 151 G N 4.662 113.468 108.800 0.009 0.000 2.580 151 G HA2 0.353 4.314 3.960 0.000 0.000 0.225 151 G HA3 0.353 4.314 3.960 0.000 0.000 0.225 151 G C -0.003 174.932 174.900 0.058 0.000 1.521 151 G CA -0.050 45.078 45.100 0.047 0.000 1.068 151 G HN 0.808 nan 8.290 nan 0.000 0.564 152 C N -4.742 114.596 119.300 0.063 0.000 3.205 152 C HA 0.860 5.320 4.460 0.000 0.000 0.372 152 C C 1.436 176.452 174.990 0.043 0.000 1.892 152 C CA 0.250 59.299 59.018 0.052 0.000 1.516 152 C CB 0.843 28.612 27.740 0.048 0.000 2.371 152 C HN 2.303 nan 8.230 nan 0.000 0.468 153 G N 0.621 109.448 108.800 0.045 0.000 2.249 153 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 153 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 153 G C -0.366 174.558 174.900 0.039 0.000 1.036 153 G CA 0.673 45.800 45.100 0.045 0.000 0.824 153 G HN 0.919 nan 8.290 nan 0.000 0.504 154 I N -0.002 120.593 120.570 0.042 0.000 2.377 154 I HA 0.530 4.701 4.170 0.000 0.000 0.293 154 I C 0.497 176.638 176.117 0.040 0.000 0.987 154 I CA -0.796 60.520 61.300 0.026 0.000 1.185 154 I CB 1.807 39.810 38.000 0.005 0.000 1.341 154 I HN 0.247 nan 8.210 nan 0.000 0.455 155 M N 7.585 127.200 119.600 0.025 0.000 2.227 155 M HA 0.475 4.955 4.480 0.000 0.000 0.335 155 M C -1.603 174.702 176.300 0.008 0.000 1.053 155 M CA -0.494 54.821 55.300 0.025 0.000 0.973 155 M CB 1.084 33.690 32.600 0.009 0.000 1.623 155 M HN 0.492 nan 8.290 nan 0.000 0.434 156 L N 4.562 125.792 121.223 0.011 0.000 2.504 156 L HA 0.347 4.687 4.340 0.000 0.000 0.249 156 L C -0.463 176.395 176.870 -0.019 0.000 1.120 156 L CA -0.782 54.059 54.840 0.001 0.000 0.997 156 L CB 0.166 42.230 42.059 0.007 0.000 1.349 156 L HN 0.692 nan 8.230 nan 0.000 0.439 157 D N 1.907 122.277 120.400 -0.051 0.000 2.455 157 D HA -0.008 4.632 4.640 0.000 0.000 0.241 157 D C 1.258 177.490 176.300 -0.112 0.000 1.138 157 D CA 0.739 54.635 54.000 -0.173 0.000 0.877 157 D CB 0.518 41.189 40.800 -0.215 0.000 1.187 157 D HN 0.436 nan 8.370 nan 0.000 0.451 158 H N 3.204 122.281 119.070 0.012 0.000 5.152 158 H HA -0.408 4.149 4.556 0.000 0.000 0.059 158 H C 1.458 176.796 175.328 0.017 0.000 0.543 158 H CA 2.735 58.790 56.048 0.012 0.000 1.018 158 H CB -1.553 28.218 29.762 0.014 0.000 0.579 158 H HN 0.724 nan 8.280 nan 0.000 0.775 159 A N -0.427 122.479 122.820 0.142 0.000 4.030 159 A HA -0.279 4.041 4.320 0.000 0.000 0.261 159 A C 1.252 178.889 177.584 0.087 0.000 0.920 159 A CA 2.989 55.076 52.037 0.083 0.000 1.304 159 A CB -2.500 16.531 19.000 0.052 0.000 1.035 159 A HN 1.353 nan 8.150 nan 0.000 0.829 160 T N -1.013 113.600 114.554 0.099 0.000 2.940 160 T HA 0.521 4.872 4.350 0.000 0.000 0.309 160 T C 1.879 176.619 174.700 0.068 0.000 1.056 160 T CA 2.047 64.200 62.100 0.088 0.000 1.137 160 T CB 0.660 69.579 68.868 0.084 0.000 0.976 160 T HN 2.450 nan 8.240 nan 0.000 0.547 161 G N 3.733 112.571 108.800 0.063 0.000 2.212 161 G HA2 -0.230 3.731 3.960 0.000 0.000 0.266 161 G HA3 -0.230 3.731 3.960 0.000 0.000 0.266 161 G C 0.388 175.312 174.900 0.039 0.000 0.978 161 G CA 0.188 45.316 45.100 0.046 0.000 0.632 161 G HN 0.932 nan 8.290 nan 0.000 0.537 162 I N 1.028 121.624 120.570 0.043 0.000 2.752 162 I HA 0.212 4.383 4.170 0.000 0.000 0.289 162 I C 0.508 176.637 176.117 0.019 0.000 1.197 162 I CA 0.382 61.699 61.300 0.028 0.000 1.432 162 I CB 0.849 38.864 38.000 0.024 0.000 1.359 162 I HN -0.080 nan 8.210 nan 0.000 0.571 163 V N 8.526 128.446 119.914 0.010 0.000 2.444 163 V HA 0.460 4.581 4.120 0.000 0.000 0.294 163 V C -0.062 176.024 176.094 -0.014 0.000 1.022 163 V CA -0.442 61.860 62.300 0.005 0.000 0.850 163 V CB 1.910 33.744 31.823 0.019 0.000 0.992 163 V HN 0.442 nan 8.190 nan 0.000 0.426 164 I N 4.078 124.621 120.570 -0.045 0.000 2.447 164 I HA 0.558 4.728 4.170 0.000 0.000 0.287 164 I C 0.811 176.842 176.117 -0.144 0.000 1.023 164 I CA -0.335 60.909 61.300 -0.094 0.000 1.083 164 I CB 1.965 39.877 38.000 -0.147 0.000 1.245 164 I HN 0.708 nan 8.210 nan 0.000 0.434 165 G N 3.279 111.925 108.800 -0.257 0.000 2.547 165 G HA2 0.143 4.103 3.960 0.000 0.000 0.291 165 G HA3 0.143 4.103 3.960 0.000 0.000 0.291 165 G C 0.653 175.034 174.900 -0.865 0.000 1.211 165 G CA -0.244 44.487 45.100 -0.614 0.000 0.950 165 G HN 0.796 nan 8.290 nan 0.000 0.504 166 E N -1.120 118.523 120.200 -0.928 0.000 2.065 166 E HA -0.230 4.120 4.350 0.000 0.000 0.201 166 E C 2.048 178.316 176.600 -0.553 0.000 1.016 166 E CA 1.982 57.823 56.400 -0.931 0.000 0.818 166 E CB -0.121 29.037 29.700 -0.902 0.000 0.749 166 E HN 0.492 nan 8.360 nan 0.000 0.453 167 T N -1.924 112.400 114.554 -0.383 0.000 3.223 167 T HA 0.568 4.919 4.350 0.000 0.000 0.259 167 T C 0.100 174.774 174.700 -0.043 0.000 1.015 167 T CA -0.067 61.988 62.100 -0.075 0.000 0.908 167 T CB 0.631 69.568 68.868 0.116 0.000 1.054 167 T HN 0.295 nan 8.240 nan 0.000 0.567 168 A N 0.963 123.686 122.820 -0.163 0.000 2.322 168 A HA 0.681 5.002 4.320 0.000 0.000 0.269 168 A C -0.130 177.410 177.584 -0.073 0.000 1.094 168 A CA -0.542 51.448 52.037 -0.078 0.000 0.807 168 A CB 0.679 19.602 19.000 -0.129 0.000 1.047 168 A HN 0.438 nan 8.150 nan 0.000 0.487 169 V N 2.034 121.921 119.914 -0.045 0.000 2.540 169 V HA 0.488 4.608 4.120 0.000 0.000 0.302 169 V C -0.643 175.418 176.094 -0.055 0.000 1.035 169 V CA -0.462 61.812 62.300 -0.043 0.000 0.873 169 V CB 1.649 33.463 31.823 -0.015 0.000 0.992 169 V HN 0.629 nan 8.190 nan 0.000 0.428 170 V N 4.382 124.254 119.914 -0.071 0.000 2.409 170 V HA 0.406 4.526 4.120 0.000 0.000 0.290 170 V C 0.114 176.182 176.094 -0.043 0.000 1.017 170 V CA -0.662 61.598 62.300 -0.066 0.000 0.841 170 V CB 1.531 33.295 31.823 -0.099 0.000 1.003 170 V HN 0.930 nan 8.190 nan 0.000 0.426 171 E N 2.611 122.795 120.200 -0.027 0.000 2.351 171 E HA 0.271 4.621 4.350 0.000 0.000 0.255 171 E C -0.257 176.341 176.600 -0.004 0.000 1.188 171 E CA -0.761 55.632 56.400 -0.011 0.000 0.940 171 E CB 0.617 30.312 29.700 -0.009 0.000 1.094 171 E HN 0.587 nan 8.360 nan 0.000 0.474 172 N N 1.667 120.374 118.700 0.011 0.000 2.329 172 N HA -0.078 4.662 4.740 0.000 0.000 0.237 172 N C -0.652 174.864 175.510 0.010 0.000 1.258 172 N CA 0.659 53.721 53.050 0.019 0.000 0.866 172 N CB -0.007 38.499 38.487 0.032 0.000 1.102 172 N HN 0.412 nan 8.380 nan 0.000 0.440 173 D N -1.097 119.312 120.400 0.015 0.000 2.718 173 D HA -0.136 4.504 4.640 0.000 0.000 0.242 173 D C -1.277 175.024 176.300 0.001 0.000 1.123 173 D CA 0.520 54.527 54.000 0.012 0.000 0.690 173 D CB -0.982 39.827 40.800 0.014 0.000 1.059 173 D HN 0.103 nan 8.370 nan 0.000 0.429 174 V N 0.237 120.149 119.914 -0.003 0.000 2.604 174 V HA 0.602 4.723 4.120 0.000 0.000 0.305 174 V C 0.272 176.361 176.094 -0.007 0.000 1.043 174 V CA -0.597 61.696 62.300 -0.012 0.000 0.888 174 V CB 2.461 34.271 31.823 -0.022 0.000 0.995 174 V HN 0.136 nan 8.190 nan 0.000 0.429 175 S N 5.392 121.087 115.700 -0.008 0.000 2.478 175 S HA 0.716 5.187 4.470 0.000 0.000 0.312 175 S C -0.577 174.020 174.600 -0.004 0.000 1.094 175 S CA -0.413 57.785 58.200 -0.003 0.000 1.081 175 S CB 0.944 64.144 63.200 0.000 0.000 1.007 175 S HN 0.512 nan 8.310 nan 0.000 0.475 176 I N 3.540 124.108 120.570 -0.003 0.000 2.436 176 I HA 0.411 4.581 4.170 0.000 0.000 0.289 176 I C -0.631 175.495 176.117 0.015 0.000 1.010 176 I CA -0.713 60.587 61.300 0.001 0.000 1.098 176 I CB 1.481 39.475 38.000 -0.010 0.000 1.266 176 I HN 0.343 nan 8.210 nan 0.000 0.434 177 L N 4.684 125.926 121.223 0.031 0.000 2.448 177 L HA 0.284 4.625 4.340 0.000 0.000 0.258 177 L C 0.547 177.458 176.870 0.069 0.000 1.104 177 L CA -0.634 54.244 54.840 0.063 0.000 0.800 177 L CB 0.725 42.834 42.059 0.083 0.000 1.241 177 L HN 0.594 nan 8.230 nan 0.000 0.472 178 Q N 0.485 120.350 119.800 0.108 0.000 2.414 178 Q HA -0.080 4.260 4.340 0.000 0.000 0.288 178 Q C 0.562 176.596 176.000 0.056 0.000 1.086 178 Q CA 0.843 56.701 55.803 0.091 0.000 0.943 178 Q CB 0.515 29.317 28.738 0.107 0.000 1.282 178 Q HN 0.764 nan 8.270 nan 0.000 0.438 179 S N -0.063 115.664 115.700 0.046 0.000 2.857 179 S HA -0.136 4.334 4.470 0.000 0.000 0.268 179 S C -0.124 174.491 174.600 0.025 0.000 1.297 179 S CA 0.770 58.990 58.200 0.033 0.000 1.280 179 S CB -1.386 61.832 63.200 0.030 0.000 1.562 179 S HN 0.533 nan 8.310 nan 0.000 0.661 180 V N 2.356 122.284 119.914 0.023 0.000 2.555 180 V HA 0.457 4.577 4.120 0.000 0.000 0.286 180 V C 0.836 176.935 176.094 0.008 0.000 1.044 180 V CA 0.545 62.852 62.300 0.012 0.000 1.026 180 V CB 1.465 33.292 31.823 0.007 0.000 0.981 180 V HN 0.483 nan 8.190 nan 0.000 0.480 181 T N 6.799 121.357 114.554 0.007 0.000 2.779 181 T HA 0.557 4.907 4.350 0.000 0.000 0.280 181 T C -0.247 174.460 174.700 0.012 0.000 0.987 181 T CA -0.294 61.813 62.100 0.012 0.000 0.966 181 T CB 0.653 69.532 68.868 0.018 0.000 0.933 181 T HN 0.410 nan 8.240 nan 0.000 0.442 182 L N 3.838 125.071 121.223 0.017 0.000 2.371 182 L HA 0.612 4.953 4.340 0.000 0.000 0.262 182 L C 0.827 177.770 176.870 0.121 0.000 1.054 182 L CA -0.636 54.225 54.840 0.034 0.000 0.924 182 L CB 0.462 42.520 42.059 0.000 0.000 1.295 182 L HN 0.696 nan 8.230 nan 0.000 0.441 183 G N 0.743 109.621 108.800 0.131 0.000 2.788 183 G HA2 0.738 4.698 3.960 0.000 0.000 0.293 183 G HA3 0.738 4.698 3.960 0.000 0.000 0.293 183 G C -0.523 174.371 174.900 -0.010 0.000 1.305 183 G CA -0.524 44.703 45.100 0.211 0.000 1.005 183 G HN 0.449 nan 8.290 nan 0.000 0.496 184 G N -1.575 107.088 108.800 -0.229 0.000 2.552 184 G HA2 0.621 4.581 3.960 0.000 0.000 0.318 184 G HA3 0.621 4.581 3.960 0.000 0.000 0.318 184 G C -0.626 174.127 174.900 -0.246 0.000 1.240 184 G CA -0.292 44.453 45.100 -0.592 0.000 1.002 184 G HN 0.741 nan 8.290 nan 0.000 0.493 185 T N -1.452 112.970 114.554 -0.221 0.000 2.906 185 T HA 0.749 5.100 4.350 0.000 0.000 0.295 185 T C 0.432 175.077 174.700 -0.092 0.000 1.075 185 T CA 0.413 62.444 62.100 -0.116 0.000 1.005 185 T CB 1.363 70.177 68.868 -0.091 0.000 1.136 185 T HN 2.111 nan 8.240 nan 0.000 0.498 186 G N 1.314 110.081 108.800 -0.055 0.000 2.750 186 G HA2 -0.172 3.789 3.960 0.000 0.000 0.228 186 G HA3 -0.172 3.789 3.960 0.000 0.000 0.228 186 G C -0.003 174.881 174.900 -0.026 0.000 1.367 186 G CA 0.259 45.337 45.100 -0.037 0.000 0.871 186 G HN 1.139 nan 8.290 nan 0.000 0.560 187 K N -1.240 119.152 120.400 -0.013 0.000 2.536 187 K HA 0.430 4.750 4.320 0.000 0.000 0.203 187 K C 0.521 177.125 176.600 0.007 0.000 1.063 187 K CA 0.525 56.812 56.287 0.000 0.000 1.063 187 K CB 0.606 33.108 32.500 0.004 0.000 0.843 187 K HN 1.099 nan 8.250 nan 0.000 0.521 188 T N -2.156 112.398 114.554 0.001 0.000 2.908 188 T HA 0.338 4.688 4.350 0.000 0.000 0.290 188 T C 0.003 174.711 174.700 0.013 0.000 1.034 188 T CA -0.663 61.442 62.100 0.009 0.000 1.010 188 T CB 1.818 70.689 68.868 0.005 0.000 1.068 188 T HN 0.048 nan 8.240 nan 0.000 0.481 189 S N 0.468 116.182 115.700 0.025 0.000 2.563 189 S HA 0.529 4.999 4.470 0.000 0.000 0.269 189 S C 0.752 175.366 174.600 0.023 0.000 1.364 189 S CA 1.095 59.315 58.200 0.033 0.000 1.010 189 S CB -0.714 62.510 63.200 0.041 0.000 0.877 189 S HN 1.933 nan 8.310 nan 0.000 0.549 190 G N 2.145 110.963 108.800 0.030 0.000 2.428 190 G HA2 -0.030 3.930 3.960 0.000 0.000 0.681 190 G HA3 -0.030 3.930 3.960 0.000 0.000 0.681 190 G C -1.148 173.766 174.900 0.023 0.000 1.340 190 G CA -0.726 44.387 45.100 0.022 0.000 0.915 190 G HN 0.703 nan 8.290 nan 0.000 0.645 191 D N 0.617 121.031 120.400 0.023 0.000 2.502 191 D HA 0.166 4.806 4.640 0.000 0.000 0.249 191 D C 1.596 177.892 176.300 -0.006 0.000 1.188 191 D CA 0.723 54.739 54.000 0.027 0.000 0.890 191 D CB 0.260 41.072 40.800 0.020 0.000 1.140 191 D HN 0.675 nan 8.370 nan 0.000 0.505 192 R N 1.798 122.283 120.500 -0.025 0.000 2.478 192 R HA 0.129 4.469 4.340 0.000 0.000 0.377 192 R C -0.570 175.512 176.300 -0.364 0.000 0.853 192 R CA -0.513 55.479 56.100 -0.180 0.000 1.113 192 R CB -0.019 30.141 30.300 -0.233 0.000 1.725 192 R HN 0.232 nan 8.270 nan 0.000 0.524 193 H N 0.715 119.761 119.070 -0.040 0.000 2.731 193 H HA 0.531 5.088 4.556 0.000 0.000 0.368 193 H C -2.711 172.593 175.328 -0.040 0.000 1.168 193 H CA -1.972 54.050 56.048 -0.044 0.000 1.181 193 H CB 1.987 31.713 29.762 -0.059 0.000 1.743 193 H HN -0.092 nan 8.280 nan 0.000 0.547 194 P HA 0.079 nan 4.420 nan 0.000 0.273 194 P C -0.841 176.468 177.300 0.015 0.000 1.250 194 P CA -0.349 62.766 63.100 0.025 0.000 0.793 194 P CB 0.691 32.397 31.700 0.009 0.000 1.011 195 K N 1.933 122.331 120.400 -0.002 0.000 2.507 195 K HA 0.401 4.721 4.320 0.000 0.000 0.253 195 K C -0.738 175.849 176.600 -0.021 0.000 0.969 195 K CA -0.558 55.723 56.287 -0.011 0.000 0.908 195 K CB 1.109 33.605 32.500 -0.007 0.000 1.127 195 K HN 0.308 nan 8.250 nan 0.000 0.437 196 I N 3.930 124.483 120.570 -0.028 0.000 2.315 196 I HA 0.298 4.468 4.170 0.000 0.000 0.291 196 I C 0.698 176.794 176.117 -0.035 0.000 1.006 196 I CA -0.625 60.654 61.300 -0.035 0.000 1.265 196 I CB 0.475 38.451 38.000 -0.039 0.000 1.387 196 I HN 0.258 nan 8.210 nan 0.000 0.475 197 R N 4.056 124.532 120.500 -0.040 0.000 2.553 197 R HA 0.367 4.708 4.340 0.000 0.000 0.263 197 R C 0.091 176.365 176.300 -0.043 0.000 1.066 197 R CA -0.938 55.138 56.100 -0.039 0.000 1.135 197 R CB 0.741 31.014 30.300 -0.045 0.000 1.148 197 R HN 0.512 nan 8.270 nan 0.000 0.558 198 E N 0.199 120.380 120.200 -0.033 0.000 2.568 198 E HA 0.011 4.361 4.350 0.000 0.000 0.262 198 E C 0.695 177.268 176.600 -0.045 0.000 0.961 198 E CA 1.288 57.672 56.400 -0.026 0.000 0.945 198 E CB 0.160 29.854 29.700 -0.010 0.000 0.924 198 E HN 0.829 nan 8.360 nan 0.000 0.467 199 G N 1.716 110.497 108.800 -0.032 0.000 2.217 199 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 199 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 199 G C 0.349 175.222 174.900 -0.045 0.000 0.990 199 G CA 0.062 45.141 45.100 -0.035 0.000 0.627 199 G HN 0.441 nan 8.290 nan 0.000 0.522 200 V N 2.213 122.096 119.914 -0.053 0.000 2.637 200 V HA 0.597 4.718 4.120 0.000 0.000 0.296 200 V C 0.684 176.759 176.094 -0.033 0.000 1.046 200 V CA 0.956 63.225 62.300 -0.053 0.000 1.066 200 V CB 1.224 33.013 31.823 -0.057 0.000 0.968 200 V HN 0.688 nan 8.190 nan 0.000 0.483 201 M N 5.932 125.515 119.600 -0.028 0.000 2.393 201 M HA 0.760 5.241 4.480 0.000 0.000 0.316 201 M C -1.250 175.040 176.300 -0.016 0.000 1.087 201 M CA -0.033 55.258 55.300 -0.016 0.000 0.937 201 M CB 1.759 34.356 32.600 -0.006 0.000 1.668 201 M HN 0.337 nan 8.290 nan 0.000 0.438 202 I N 3.118 123.682 120.570 -0.009 0.000 2.411 202 I HA 0.603 4.773 4.170 0.000 0.000 0.284 202 I C 0.607 176.730 176.117 0.010 0.000 1.012 202 I CA -0.787 60.507 61.300 -0.010 0.000 1.119 202 I CB 1.629 39.619 38.000 -0.016 0.000 1.261 202 I HN 1.005 nan 8.210 nan 0.000 0.448 203 G N 3.965 112.777 108.800 0.020 0.000 2.634 203 G HA2 0.501 4.461 3.960 0.000 0.000 0.255 203 G HA3 0.501 4.461 3.960 0.000 0.000 0.255 203 G C 0.204 175.130 174.900 0.044 0.000 1.205 203 G CA -0.414 44.715 45.100 0.048 0.000 0.884 203 G HN 0.797 nan 8.290 nan 0.000 0.549 204 A N -0.846 122.009 122.820 0.060 0.000 2.531 204 A HA 0.508 4.829 4.320 0.000 0.000 0.236 204 A C 1.728 179.336 177.584 0.040 0.000 1.062 204 A CA 1.272 53.341 52.037 0.053 0.000 0.760 204 A CB -0.352 18.682 19.000 0.057 0.000 0.995 204 A HN 2.608 nan 8.150 nan 0.000 0.501 205 G N 0.411 109.230 108.800 0.031 0.000 2.212 205 G HA2 0.097 4.057 3.960 0.000 0.000 0.266 205 G HA3 0.097 4.057 3.960 0.000 0.000 0.266 205 G C 0.677 175.584 174.900 0.011 0.000 0.978 205 G CA 0.618 45.732 45.100 0.022 0.000 0.632 205 G HN 2.311 nan 8.290 nan 0.000 0.537 206 A N 0.504 123.327 122.820 0.005 0.000 2.524 206 A HA 0.509 4.829 4.320 0.000 0.000 0.250 206 A C 0.566 178.143 177.584 -0.010 0.000 1.078 206 A CA 0.516 52.545 52.037 -0.012 0.000 0.761 206 A CB 0.302 19.288 19.000 -0.024 0.000 1.012 206 A HN 0.203 nan 8.150 nan 0.000 0.500 207 K N 3.055 123.447 120.400 -0.015 0.000 2.263 207 K HA 0.504 4.824 4.320 0.000 0.000 0.272 207 K C -0.792 175.797 176.600 -0.018 0.000 1.033 207 K CA 0.083 56.364 56.287 -0.011 0.000 0.884 207 K CB 1.130 33.624 32.500 -0.009 0.000 1.107 207 K HN 0.622 nan 8.250 nan 0.000 0.460 208 I N 5.327 125.890 120.570 -0.013 0.000 2.411 208 I HA 0.357 4.527 4.170 0.000 0.000 0.284 208 I C -0.336 175.774 176.117 -0.012 0.000 1.012 208 I CA -0.690 60.600 61.300 -0.017 0.000 1.119 208 I CB 0.933 38.922 38.000 -0.018 0.000 1.261 208 I HN 0.233 nan 8.210 nan 0.000 0.448 209 L N 4.920 126.129 121.223 -0.024 0.000 2.323 209 L HA 0.899 5.239 4.340 0.000 0.000 0.265 209 L C 0.558 177.395 176.870 -0.055 0.000 1.012 209 L CA -0.729 54.088 54.840 -0.038 0.000 0.820 209 L CB 1.938 43.973 42.059 -0.040 0.000 1.334 209 L HN 0.814 nan 8.230 nan 0.000 0.427 210 G N 1.513 110.256 108.800 -0.095 0.000 2.829 210 G HA2 -0.280 3.680 3.960 0.000 0.000 0.628 210 G HA3 -0.280 3.680 3.960 0.000 0.000 0.628 210 G C -0.480 174.374 174.900 -0.077 0.000 1.412 210 G CA -0.374 44.666 45.100 -0.101 0.000 0.864 210 G HN 0.827 nan 8.290 nan 0.000 0.544 211 N N 0.492 119.153 118.700 -0.065 0.000 3.050 211 N HA 0.393 5.134 4.740 0.000 0.000 0.289 211 N C 0.535 176.032 175.510 -0.023 0.000 1.209 211 N CA 0.334 53.363 53.050 -0.034 0.000 1.154 211 N CB -0.832 37.638 38.487 -0.029 0.000 1.444 211 N HN 0.921 nan 8.380 nan 0.000 0.529 212 I N -2.297 118.261 120.570 -0.020 0.000 3.108 212 I HA 0.646 4.816 4.170 0.000 0.000 0.312 212 I C -0.509 175.598 176.117 -0.016 0.000 1.095 212 I CA -1.173 60.116 61.300 -0.019 0.000 1.000 212 I CB 2.107 40.093 38.000 -0.024 0.000 1.229 212 I HN 0.122 nan 8.210 nan 0.000 0.454 213 E N 2.244 122.433 120.200 -0.018 0.000 2.199 213 E HA 0.541 4.891 4.350 0.000 0.000 0.269 213 E C -1.792 174.791 176.600 -0.028 0.000 0.899 213 E CA -0.829 55.559 56.400 -0.020 0.000 0.772 213 E CB 2.317 32.007 29.700 -0.017 0.000 1.155 213 E HN 0.563 nan 8.360 nan 0.000 0.408 214 V N 4.538 124.432 119.914 -0.033 0.000 2.294 214 V HA 0.403 4.523 4.120 0.000 0.000 0.272 214 V C 0.732 176.794 176.094 -0.054 0.000 1.027 214 V CA -0.260 62.013 62.300 -0.044 0.000 0.823 214 V CB 0.876 32.671 31.823 -0.048 0.000 1.030 214 V HN 0.786 nan 8.190 nan 0.000 0.457 215 G N 4.112 112.876 108.800 -0.059 0.000 2.606 215 G HA2 0.309 4.269 3.960 0.000 0.000 0.252 215 G HA3 0.309 4.269 3.960 0.000 0.000 0.252 215 G C 0.089 174.909 174.900 -0.133 0.000 1.206 215 G CA -0.676 44.381 45.100 -0.072 0.000 0.861 215 G HN 0.699 nan 8.290 nan 0.000 0.561 216 R N -0.253 120.157 120.500 -0.149 0.000 2.489 216 R HA 0.093 4.434 4.340 0.000 0.000 0.287 216 R C 1.505 177.499 176.300 -0.511 0.000 0.902 216 R CA 1.437 57.394 56.100 -0.238 0.000 1.136 216 R CB -0.123 30.078 30.300 -0.166 0.000 0.872 216 R HN 1.263 nan 8.270 nan 0.000 0.421 217 G N 1.203 109.789 108.800 -0.356 0.000 2.153 217 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 217 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 217 G C 0.181 174.938 174.900 -0.239 0.000 0.994 217 G CA 0.176 45.069 45.100 -0.345 0.000 0.698 217 G HN 0.881 nan 8.290 nan 0.000 0.521 218 A N -0.528 122.180 122.820 -0.187 0.000 2.286 218 A HA 0.781 5.102 4.320 0.000 0.000 0.286 218 A C 0.407 177.951 177.584 -0.067 0.000 1.097 218 A CA 0.477 52.452 52.037 -0.103 0.000 0.821 218 A CB 0.824 19.770 19.000 -0.090 0.000 1.076 218 A HN 0.906 nan 8.150 nan 0.000 0.490 219 K N 1.253 121.623 120.400 -0.050 0.000 2.345 219 K HA 0.632 4.952 4.320 0.000 0.000 0.255 219 K C -1.723 174.841 176.600 -0.061 0.000 0.934 219 K CA -0.424 55.837 56.287 -0.043 0.000 0.801 219 K CB 1.028 33.510 32.500 -0.030 0.000 1.137 219 K HN 0.573 nan 8.250 nan 0.000 0.424 220 I N 3.459 123.991 120.570 -0.063 0.000 2.339 220 I HA 0.281 4.451 4.170 0.000 0.000 0.290 220 I C 0.786 176.837 176.117 -0.111 0.000 0.994 220 I CA -0.695 60.547 61.300 -0.096 0.000 1.191 220 I CB 1.777 39.732 38.000 -0.076 0.000 1.343 220 I HN 0.774 nan 8.210 nan 0.000 0.458 221 G N 4.495 113.145 108.800 -0.249 0.000 2.491 221 G HA2 0.388 4.348 3.960 0.000 0.000 0.238 221 G HA3 0.388 4.348 3.960 0.000 0.000 0.238 221 G C 0.298 175.120 174.900 -0.130 0.000 1.277 221 G CA -0.385 44.506 45.100 -0.349 0.000 0.851 221 G HN 0.844 nan 8.290 nan 0.000 0.573 222 A N 0.625 123.496 122.820 0.086 0.000 2.520 222 A HA 0.511 4.831 4.320 0.000 0.000 0.235 222 A C 1.784 179.400 177.584 0.053 0.000 1.065 222 A CA 1.178 53.271 52.037 0.093 0.000 0.764 222 A CB -0.298 18.796 19.000 0.156 0.000 1.002 222 A HN 2.651 nan 8.150 nan 0.000 0.502 223 G N 1.364 110.182 108.800 0.030 0.000 2.166 223 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 223 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 223 G C 0.534 175.425 174.900 -0.016 0.000 0.986 223 G CA 0.620 45.732 45.100 0.021 0.000 0.683 223 G HN 1.148 nan 8.290 nan 0.000 0.527 224 S N -0.908 114.757 115.700 -0.058 0.000 2.564 224 S HA 0.455 4.925 4.470 0.000 0.000 0.278 224 S C 0.520 175.086 174.600 -0.057 0.000 1.333 224 S CA -0.125 58.019 58.200 -0.093 0.000 1.048 224 S CB 1.793 64.905 63.200 -0.148 0.000 0.900 224 S HN 0.622 nan 8.310 nan 0.000 0.505 225 V N 4.735 124.617 119.914 -0.053 0.000 2.275 225 V HA 0.246 4.366 4.120 0.000 0.000 0.272 225 V C -0.327 175.741 176.094 -0.044 0.000 1.028 225 V CA -0.594 61.683 62.300 -0.039 0.000 0.810 225 V CB 1.033 32.840 31.823 -0.026 0.000 1.043 225 V HN 0.642 nan 8.190 nan 0.000 0.453 226 V N 6.864 126.751 119.914 -0.045 0.000 2.385 226 V HA 0.308 4.428 4.120 0.000 0.000 0.269 226 V C 0.775 176.847 176.094 -0.036 0.000 1.043 226 V CA 0.043 62.316 62.300 -0.045 0.000 0.906 226 V CB 1.356 33.150 31.823 -0.049 0.000 0.995 226 V HN 0.736 nan 8.190 nan 0.000 0.467 227 L N 3.673 124.876 121.223 -0.033 0.000 2.817 227 L HA 0.364 4.704 4.340 0.000 0.000 0.248 227 L C 0.615 177.468 176.870 -0.029 0.000 1.133 227 L CA 0.253 55.074 54.840 -0.030 0.000 0.935 227 L CB 0.391 42.433 42.059 -0.027 0.000 1.266 227 L HN 0.603 nan 8.230 nan 0.000 0.535 228 Q N -0.252 119.531 119.800 -0.029 0.000 2.394 228 Q HA 0.395 4.736 4.340 0.000 0.000 0.273 228 Q C -0.443 175.542 176.000 -0.026 0.000 1.089 228 Q CA -0.571 55.217 55.803 -0.025 0.000 0.812 228 Q CB 2.686 31.411 28.738 -0.022 0.000 1.353 228 Q HN -0.017 nan 8.270 nan 0.000 0.438 229 S N 0.684 116.371 115.700 -0.022 0.000 2.561 229 S HA 0.072 4.542 4.470 0.000 0.000 0.294 229 S C -0.249 174.336 174.600 -0.024 0.000 1.294 229 S CA -0.191 57.995 58.200 -0.022 0.000 1.055 229 S CB 0.303 63.493 63.200 -0.017 0.000 0.819 229 S HN 0.315 nan 8.310 nan 0.000 0.503 230 V N 5.768 125.665 119.914 -0.028 0.000 2.459 230 V HA 0.367 4.487 4.120 0.000 0.000 0.295 230 V C -2.155 173.923 176.094 -0.026 0.000 1.029 230 V CA -1.980 60.302 62.300 -0.030 0.000 0.874 230 V CB 1.544 33.343 31.823 -0.041 0.000 0.985 230 V HN 0.641 nan 8.190 nan 0.000 0.438 231 P HA 0.282 nan 4.420 nan 0.000 0.272 231 P C -0.361 176.930 177.300 -0.014 0.000 1.230 231 P CA -0.165 62.931 63.100 -0.006 0.000 0.788 231 P CB 0.531 32.236 31.700 0.008 0.000 0.949 232 A N 1.271 124.086 122.820 -0.009 0.000 2.466 232 A HA 0.087 4.407 4.320 0.000 0.000 0.238 232 A C -0.013 177.579 177.584 0.014 0.000 1.074 232 A CA 0.170 52.172 52.037 -0.059 0.000 0.774 232 A CB -1.271 17.719 19.000 -0.017 0.000 1.015 232 A HN 0.817 nan 8.150 nan 0.000 0.498 233 H N -1.384 117.683 119.070 -0.006 0.000 2.713 233 H HA -0.125 4.431 4.556 0.000 0.000 0.311 233 H C 0.108 175.433 175.328 -0.006 0.000 1.175 233 H CA 1.353 57.398 56.048 -0.005 0.000 1.143 233 H CB -1.547 28.214 29.762 -0.002 0.000 1.434 233 H HN 0.787 nan 8.280 nan 0.000 0.418 234 T N -0.283 114.295 114.554 0.041 0.000 2.896 234 T HA 0.530 4.881 4.350 0.000 0.000 0.297 234 T C -0.222 174.476 174.700 -0.004 0.000 1.108 234 T CA -0.455 61.661 62.100 0.025 0.000 1.004 234 T CB 1.654 70.531 68.868 0.015 0.000 1.159 234 T HN 0.180 nan 8.240 nan 0.000 0.499 235 T N 2.515 117.067 114.554 -0.003 0.000 2.770 235 T HA 0.728 5.078 4.350 0.000 0.000 0.283 235 T C -0.530 174.139 174.700 -0.052 0.000 0.988 235 T CA -0.531 61.554 62.100 -0.025 0.000 0.957 235 T CB 1.145 70.017 68.868 0.006 0.000 0.930 235 T HN 0.764 nan 8.240 nan 0.000 0.443 236 A N 2.512 125.274 122.820 -0.097 0.000 2.337 236 A HA 0.979 5.300 4.320 0.000 0.000 0.329 236 A C -0.283 177.153 177.584 -0.248 0.000 1.146 236 A CA -0.743 51.218 52.037 -0.127 0.000 0.800 236 A CB 1.044 19.986 19.000 -0.096 0.000 1.220 236 A HN 1.113 nan 8.150 nan 0.000 0.472 237 A N 0.518 123.163 122.820 -0.293 0.000 2.594 237 A HA 1.011 5.331 4.320 0.000 0.000 0.291 237 A C 0.029 177.461 177.584 -0.253 0.000 1.105 237 A CA -0.047 51.702 52.037 -0.479 0.000 0.694 237 A CB 1.138 19.437 19.000 -1.168 0.000 1.291 237 A HN 2.862 nan 8.150 nan 0.000 0.410 238 G N -1.792 106.882 108.800 -0.209 0.000 2.440 238 G HA2 0.458 4.419 3.960 0.000 0.000 0.684 238 G HA3 0.458 4.419 3.960 0.000 0.000 0.684 238 G C -1.297 173.569 174.900 -0.057 0.000 1.309 238 G CA -0.195 44.855 45.100 -0.083 0.000 0.931 238 G HN 1.736 nan 8.290 nan 0.000 0.612 239 V N 2.699 122.598 119.914 -0.025 0.000 2.327 239 V HA 0.501 4.621 4.120 0.000 0.000 0.272 239 V C -1.496 174.591 176.094 -0.012 0.000 1.019 239 V CA -0.876 61.413 62.300 -0.018 0.000 0.814 239 V CB 0.660 32.479 31.823 -0.006 0.000 1.040 239 V HN 0.810 nan 8.190 nan 0.000 0.440 240 P HA 0.642 nan 4.420 nan 0.000 0.278 240 P C -0.135 177.143 177.300 -0.038 0.000 1.258 240 P CA -0.390 62.694 63.100 -0.026 0.000 0.811 240 P CB 0.831 32.517 31.700 -0.022 0.000 1.063 241 A N 1.440 124.229 122.820 -0.052 0.000 2.425 241 A HA 0.524 4.844 4.320 0.000 0.000 0.242 241 A C 0.403 177.953 177.584 -0.057 0.000 1.077 241 A CA -0.128 51.864 52.037 -0.074 0.000 0.781 241 A CB -0.014 18.933 19.000 -0.088 0.000 1.020 241 A HN 0.749 nan 8.150 nan 0.000 0.494 242 R N 0.963 121.426 120.500 -0.063 0.000 2.707 242 R HA 0.492 4.832 4.340 0.000 0.000 0.272 242 R C -1.472 174.803 176.300 -0.041 0.000 1.011 242 R CA -0.982 55.094 56.100 -0.040 0.000 0.893 242 R CB 0.627 30.914 30.300 -0.021 0.000 1.233 242 R HN 0.369 nan 8.270 nan 0.000 0.464 243 I N 3.157 123.712 120.570 -0.025 0.000 2.662 243 I HA -0.025 4.145 4.170 0.000 0.000 0.285 243 I C 0.894 177.011 176.117 0.000 0.000 1.161 243 I CA 0.010 61.301 61.300 -0.016 0.000 1.415 243 I CB 0.916 38.913 38.000 -0.005 0.000 1.385 243 I HN 0.586 nan 8.210 nan 0.000 0.552 244 V N 5.498 125.417 119.914 0.008 0.000 3.556 244 V HA 0.488 4.608 4.120 0.000 0.000 0.287 244 V C 0.873 177.005 176.094 0.063 0.000 1.422 244 V CA 0.856 63.182 62.300 0.043 0.000 1.038 244 V CB 0.507 32.370 31.823 0.068 0.000 0.850 244 V HN 1.020 nan 8.190 nan 0.000 0.437 245 G N 0.952 109.781 108.800 0.049 0.000 2.399 245 G HA2 0.351 4.312 3.960 0.000 0.000 0.256 245 G HA3 0.351 4.312 3.960 0.000 0.000 0.256 245 G C -1.583 173.343 174.900 0.043 0.000 1.236 245 G CA -0.216 44.916 45.100 0.054 0.000 0.914 245 G HN 0.302 nan 8.290 nan 0.000 0.482 246 K N -0.070 120.358 120.400 0.047 0.000 2.469 246 K HA 0.738 5.058 4.320 0.000 0.000 0.254 246 K C -3.090 173.531 176.600 0.036 0.000 0.939 246 K CA -1.640 54.675 56.287 0.045 0.000 0.812 246 K CB 2.487 35.019 32.500 0.053 0.000 1.301 246 K HN 0.336 nan 8.250 nan 0.000 0.433 247 P HA 0.028 nan 4.420 nan 0.000 0.272 247 P C -0.262 177.051 177.300 0.021 0.000 1.254 247 P CA -0.377 62.725 63.100 0.004 0.000 0.795 247 P CB 0.460 32.169 31.700 0.014 0.000 1.022 248 E N -0.987 119.218 120.200 0.009 0.000 2.400 248 E HA 0.042 4.392 4.350 0.000 0.000 0.195 248 E C 0.190 176.809 176.600 0.031 0.000 1.012 248 E CA 0.401 56.819 56.400 0.029 0.000 0.875 248 E CB 0.129 29.854 29.700 0.043 0.000 0.859 248 E HN 0.444 nan 8.360 nan 0.000 0.498 249 S N -0.102 115.619 115.700 0.034 0.000 2.600 249 S HA 0.223 4.693 4.470 0.000 0.000 0.300 249 S C 0.223 174.869 174.600 0.077 0.000 1.087 249 S CA -0.830 57.396 58.200 0.042 0.000 0.965 249 S CB 2.184 65.404 63.200 0.033 0.000 1.089 249 S HN -0.183 nan 8.310 nan 0.000 0.496 250 D N 1.049 121.499 120.400 0.083 0.000 2.117 250 D HA -0.077 4.563 4.640 0.000 0.000 0.197 250 D C 0.284 176.683 176.300 0.164 0.000 0.987 250 D CA 1.232 55.329 54.000 0.161 0.000 0.829 250 D CB 0.106 40.972 40.800 0.111 0.000 0.961 250 D HN 0.670 nan 8.370 nan 0.000 0.460 251 K N -0.392 120.056 120.400 0.080 0.000 2.527 251 K HA 0.294 4.614 4.320 0.000 0.000 0.240 251 K C -2.473 174.139 176.600 0.020 0.000 0.989 251 K CA -1.724 54.585 56.287 0.037 0.000 0.985 251 K CB 2.229 34.745 32.500 0.028 0.000 1.221 251 K HN -0.162 nan 8.250 nan 0.000 0.458 252 P HA -0.285 nan 4.420 nan 0.000 0.218 252 P C 1.529 178.829 177.300 -0.001 0.000 1.146 252 P CA 1.549 64.648 63.100 -0.001 0.000 0.820 252 P CB 0.205 31.896 31.700 -0.015 0.000 0.778 253 S N -1.335 114.363 115.700 -0.003 0.000 2.402 253 S HA -0.115 4.356 4.470 0.000 0.000 0.229 253 S C 1.711 176.314 174.600 0.005 0.000 1.021 253 S CA 1.051 59.251 58.200 -0.001 0.000 0.974 253 S CB -1.252 61.945 63.200 -0.004 0.000 0.800 253 S HN -0.040 nan 8.310 nan 0.000 0.484 254 L N 1.571 122.799 121.223 0.009 0.000 2.395 254 L HA 0.232 4.572 4.340 0.000 0.000 0.218 254 L C 1.405 178.281 176.870 0.011 0.000 1.130 254 L CA 1.255 56.102 54.840 0.012 0.000 0.826 254 L CB -0.532 41.537 42.059 0.017 0.000 0.941 254 L HN 0.276 nan 8.230 nan 0.000 0.451 255 D N -1.955 118.452 120.400 0.011 0.000 2.455 255 D HA 0.080 4.720 4.640 0.000 0.000 0.228 255 D C 0.973 177.281 176.300 0.014 0.000 1.070 255 D CA 0.218 54.225 54.000 0.013 0.000 0.881 255 D CB 0.423 41.232 40.800 0.015 0.000 1.087 255 D HN -0.059 nan 8.370 nan 0.000 0.498 256 M N 0.903 120.510 119.600 0.012 0.000 2.751 256 M HA -0.175 4.306 4.480 0.000 0.000 0.199 256 M C -0.537 175.778 176.300 0.026 0.000 0.550 256 M CA 0.166 55.477 55.300 0.018 0.000 0.640 256 M CB -2.590 30.021 32.600 0.018 0.000 2.351 256 M HN -0.033 nan 8.290 nan 0.000 0.613 257 D N 1.598 122.007 120.400 0.016 0.000 2.344 257 D HA 0.186 4.826 4.640 0.000 0.000 0.253 257 D C 1.151 177.457 176.300 0.010 0.000 1.255 257 D CA 0.167 54.178 54.000 0.018 0.000 0.894 257 D CB 0.693 41.487 40.800 -0.009 0.000 1.067 257 D HN 0.232 nan 8.370 nan 0.000 0.492 258 Q N 2.108 121.942 119.800 0.058 0.000 2.472 258 Q HA -0.069 4.272 4.340 0.000 0.000 0.208 258 Q C 0.653 176.732 176.000 0.131 0.000 0.958 258 Q CA 0.377 56.236 55.803 0.095 0.000 0.932 258 Q CB -0.231 28.563 28.738 0.092 0.000 1.007 258 Q HN 0.700 nan 8.270 nan 0.000 0.508 259 H N -0.729 118.369 119.070 0.046 0.000 2.582 259 H HA 0.346 4.902 4.556 0.000 0.000 0.345 259 H C -0.551 174.826 175.328 0.082 0.000 1.104 259 H CA -0.359 55.664 56.048 -0.042 0.000 1.390 259 H CB 0.438 30.157 29.762 -0.071 0.000 1.461 259 H HN -0.093 nan 8.280 nan 0.000 0.551 260 F N 0.827 120.876 119.950 0.166 0.000 2.754 260 F HA 0.476 5.003 4.527 0.000 0.000 0.320 260 F C -1.228 174.658 175.800 0.144 0.000 1.156 260 F CA -1.374 56.691 58.000 0.108 0.000 0.950 260 F CB 0.973 39.989 39.000 0.027 0.000 1.388 260 F HN 0.416 nan 8.300 nan 0.000 0.485 261 N N 0.000 118.944 118.700 0.407 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.198 53.050 0.247 0.000 0.885 261 N CB 0.000 38.585 38.487 0.163 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667