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 1z33_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE ETTAEERQNS FQNMMKIALE AAIKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -3.443 111.189 114.554 0.130 0.000 2.864 2 T HA 0.640 4.990 4.350 -0.001 0.000 0.289 2 T C -2.577 172.151 174.700 0.046 0.000 1.082 2 T CA -0.985 61.178 62.100 0.105 0.000 1.009 2 T CB 1.629 70.611 68.868 0.191 0.000 1.234 2 T HN -0.149 nan 8.240 nan 0.000 0.526 3 P HA 0.061 nan 4.420 nan 0.000 0.222 3 P C 0.305 177.341 177.300 -0.440 0.000 1.147 3 P CA 1.110 64.049 63.100 -0.269 0.000 0.790 3 P CB -0.070 31.393 31.700 -0.395 0.000 0.780 4 H N -3.386 115.704 119.070 0.034 0.000 2.784 4 H HA 0.331 4.886 4.556 -0.002 0.000 0.273 4 H C 0.017 175.430 175.328 0.142 0.000 1.112 4 H CA -0.334 55.751 56.048 0.061 0.000 1.162 4 H CB -0.023 29.710 29.762 -0.048 0.000 1.586 4 H HN 0.057 nan 8.280 nan 0.000 0.548 5 N N -0.056 118.772 118.700 0.214 0.000 2.425 5 N HA 0.118 4.858 4.740 -0.001 0.000 0.289 5 N C 0.334 175.969 175.510 0.209 0.000 1.074 5 N CA -0.039 53.142 53.050 0.218 0.000 0.905 5 N CB 1.255 39.884 38.487 0.237 0.000 1.586 5 N HN 0.093 nan 8.380 nan 0.000 0.490 6 S N 1.688 117.480 115.700 0.155 0.000 2.503 6 S HA 0.252 4.721 4.470 -0.001 0.000 0.217 6 S C 0.935 175.629 174.600 0.156 0.000 0.999 6 S CA -0.209 58.063 58.200 0.120 0.000 0.914 6 S CB 0.141 63.375 63.200 0.056 0.000 0.782 6 S HN 0.620 nan 8.310 nan 0.000 0.520 7 A N 2.309 125.253 122.820 0.207 0.000 2.429 7 A HA 0.439 4.758 4.320 -0.001 0.000 0.242 7 A C 0.447 178.297 177.584 0.444 0.000 1.088 7 A CA -0.438 51.739 52.037 0.233 0.000 0.784 7 A CB 0.065 19.143 19.000 0.130 0.000 1.038 7 A HN 0.693 nan 8.150 nan 0.000 0.501 8 Q N 0.031 120.025 119.800 0.323 0.000 2.297 8 Q HA 0.610 4.949 4.340 -0.001 0.000 0.269 8 Q C -0.969 175.182 176.000 0.251 0.000 1.051 8 Q CA -1.108 54.826 55.803 0.218 0.000 0.869 8 Q CB 1.131 29.923 28.738 0.090 0.000 1.346 8 Q HN 0.367 nan 8.270 nan 0.000 0.457 9 V N 1.510 121.441 119.914 0.028 0.000 2.539 9 V HA 0.180 4.300 4.120 -0.001 0.000 0.300 9 V C 1.306 177.476 176.094 0.128 0.000 1.019 9 V CA 1.742 64.068 62.300 0.042 0.000 1.160 9 V CB -0.561 31.228 31.823 -0.057 0.000 0.901 9 V HN 1.149 nan 8.190 nan 0.000 0.481 10 G N 3.699 112.621 108.800 0.202 0.000 2.316 10 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.203 10 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.203 10 G C 0.486 175.456 174.900 0.116 0.000 0.999 10 G CA 0.198 45.380 45.100 0.135 0.000 0.649 10 G HN 0.633 nan 8.290 nan 0.000 0.489 11 D N 0.110 120.587 120.400 0.128 0.000 2.219 11 D HA 0.165 4.805 4.640 -0.001 0.000 0.205 11 D C 0.686 176.864 176.300 -0.204 0.000 0.970 11 D CA 0.608 54.574 54.000 -0.057 0.000 0.851 11 D CB -0.032 40.693 40.800 -0.125 0.000 0.943 11 D HN 0.375 nan 8.370 nan 0.000 0.488 12 F N 0.399 120.385 119.950 0.060 0.000 2.399 12 F HA 0.505 5.031 4.527 -0.001 0.000 0.334 12 F C 0.886 176.709 175.800 0.038 0.000 1.097 12 F CA -1.224 56.780 58.000 0.006 0.000 1.076 12 F CB 0.991 39.952 39.000 -0.064 0.000 1.162 12 F HN -0.238 nan 8.300 nan 0.000 0.495 13 A N 2.044 124.991 122.820 0.213 0.000 2.327 13 A HA 0.207 4.526 4.320 -0.001 0.000 0.255 13 A C 1.127 178.802 177.584 0.153 0.000 1.099 13 A CA -0.204 51.919 52.037 0.144 0.000 0.801 13 A CB 0.063 19.128 19.000 0.109 0.000 1.062 13 A HN 0.924 nan 8.150 nan 0.000 0.496 14 E N -0.559 119.711 120.200 0.117 0.000 2.482 14 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 14 E C -0.283 176.375 176.600 0.096 0.000 1.047 14 E CA 0.939 57.405 56.400 0.111 0.000 0.869 14 E CB -0.092 29.666 29.700 0.097 0.000 0.836 14 E HN 0.346 nan 8.360 nan 0.000 0.520 15 T N 1.272 115.875 114.554 0.082 0.000 2.809 15 T HA 0.436 4.786 4.350 -0.001 0.000 0.284 15 T C -1.022 173.707 174.700 0.047 0.000 0.992 15 T CA -0.660 61.475 62.100 0.059 0.000 0.957 15 T CB 1.934 70.829 68.868 0.044 0.000 0.942 15 T HN -0.068 nan 8.240 nan 0.000 0.439 16 V N 4.953 124.878 119.914 0.017 0.000 2.487 16 V HA 0.462 4.581 4.120 -0.001 0.000 0.298 16 V C -0.260 175.818 176.094 -0.027 0.000 1.028 16 V CA -0.931 61.369 62.300 0.000 0.000 0.860 16 V CB 1.739 33.527 31.823 -0.058 0.000 0.991 16 V HN 0.753 nan 8.190 nan 0.000 0.427 17 L N 5.783 126.989 121.223 -0.029 0.000 2.276 17 L HA 0.597 4.936 4.340 -0.001 0.000 0.286 17 L C -0.265 176.576 176.870 -0.048 0.000 1.061 17 L CA -0.030 54.777 54.840 -0.056 0.000 0.807 17 L CB 1.161 43.162 42.059 -0.097 0.000 1.177 17 L HN 0.522 nan 8.230 nan 0.000 0.429 18 M N 4.115 123.697 119.600 -0.030 0.000 2.326 18 M HA 0.479 4.958 4.480 -0.001 0.000 0.306 18 M C -0.670 175.619 176.300 -0.019 0.000 1.054 18 M CA -0.542 54.754 55.300 -0.008 0.000 0.922 18 M CB 2.241 34.902 32.600 0.101 0.000 1.632 18 M HN 0.714 nan 8.290 nan 0.000 0.436 19 C N -0.641 118.519 119.300 -0.232 0.000 3.044 19 C HA 0.900 5.360 4.460 -0.001 0.000 0.315 19 C C 1.321 175.815 174.990 -0.828 0.000 1.320 19 C CA -0.366 58.455 59.018 -0.328 0.000 1.582 19 C CB 0.764 28.423 27.740 -0.135 0.000 2.039 19 C HN 1.044 nan 8.230 nan 0.000 0.466 20 G N -0.505 107.932 108.800 -0.604 0.000 2.394 20 G HA2 0.008 3.967 3.960 -0.001 0.000 0.214 20 G HA3 0.008 3.967 3.960 -0.001 0.000 0.214 20 G C 0.356 175.087 174.900 -0.281 0.000 1.176 20 G CA 1.003 45.804 45.100 -0.499 0.000 0.786 20 G HN 0.878 nan 8.290 nan 0.000 0.533 21 D N 0.820 121.114 120.400 -0.175 0.000 2.338 21 D HA 0.217 4.856 4.640 -0.001 0.000 0.255 21 D C -1.421 174.816 176.300 -0.105 0.000 1.237 21 D CA -2.078 51.856 54.000 -0.111 0.000 0.883 21 D CB 1.759 42.514 40.800 -0.075 0.000 1.087 21 D HN 0.009 nan 8.370 nan 0.000 0.485 22 P HA -0.042 nan 4.420 nan 0.000 0.220 22 P C 1.578 178.872 177.300 -0.011 0.000 1.148 22 P CA 0.667 63.735 63.100 -0.053 0.000 0.803 22 P CB 0.338 32.013 31.700 -0.043 0.000 0.782 23 L N -1.313 119.896 121.223 -0.023 0.000 2.109 23 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 23 L C 2.662 179.515 176.870 -0.028 0.000 1.086 23 L CA 1.028 55.858 54.840 -0.016 0.000 0.760 23 L CB -0.496 41.546 42.059 -0.028 0.000 0.910 23 L HN -0.120 nan 8.230 nan 0.000 0.437 24 R N 0.992 121.468 120.500 -0.040 0.000 2.081 24 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 24 R C 2.252 178.554 176.300 0.003 0.000 1.131 24 R CA 1.696 57.778 56.100 -0.031 0.000 0.960 24 R CB -0.578 29.706 30.300 -0.027 0.000 0.856 24 R HN 0.280 nan 8.270 nan 0.000 0.436 25 A N 0.666 123.479 122.820 -0.012 0.000 1.933 25 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 25 A C 2.115 179.682 177.584 -0.029 0.000 1.175 25 A CA 1.730 53.766 52.037 -0.002 0.000 0.628 25 A CB -0.558 18.445 19.000 0.004 0.000 0.814 25 A HN 0.423 nan 8.150 nan 0.000 0.444 26 K N -0.753 119.633 120.400 -0.024 0.000 2.057 26 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 26 K C 1.927 178.411 176.600 -0.194 0.000 1.050 26 K CA 1.389 57.583 56.287 -0.156 0.000 0.935 26 K CB -0.279 32.226 32.500 0.007 0.000 0.715 26 K HN 0.328 nan 8.250 nan 0.000 0.439 27 L N 1.834 123.014 121.223 -0.071 0.000 2.012 27 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 27 L C 2.009 178.908 176.870 0.049 0.000 1.073 27 L CA 1.583 56.408 54.840 -0.024 0.000 0.748 27 L CB -0.363 41.691 42.059 -0.007 0.000 0.891 27 L HN 0.239 nan 8.230 nan 0.000 0.431 28 I N -0.429 120.201 120.570 0.100 0.000 2.163 28 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 28 I C 2.606 178.809 176.117 0.143 0.000 1.085 28 I CA 1.391 62.815 61.300 0.206 0.000 1.347 28 I CB -0.718 37.314 38.000 0.053 0.000 1.044 28 I HN 0.400 nan 8.210 nan 0.000 0.408 29 A N 0.285 123.058 122.820 -0.079 0.000 1.908 29 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 29 A C 2.211 179.710 177.584 -0.142 0.000 1.181 29 A CA 2.227 54.151 52.037 -0.188 0.000 0.627 29 A CB -0.563 18.056 19.000 -0.636 0.000 0.818 29 A HN 0.430 nan 8.150 nan 0.000 0.445 30 E N -0.674 119.423 120.200 -0.171 0.000 2.285 30 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 30 E C 1.774 178.335 176.600 -0.066 0.000 0.997 30 E CA 1.679 58.010 56.400 -0.115 0.000 0.845 30 E CB -0.264 29.363 29.700 -0.121 0.000 0.782 30 E HN 0.527 nan 8.360 nan 0.000 0.491 31 T N -1.115 113.420 114.554 -0.032 0.000 3.031 31 T HA 0.034 4.384 4.350 -0.001 0.000 0.254 31 T C 0.573 175.094 174.700 -0.299 0.000 1.060 31 T CA 0.777 62.772 62.100 -0.175 0.000 1.135 31 T CB -0.121 68.609 68.868 -0.231 0.000 0.896 31 T HN 0.202 nan 8.240 nan 0.000 0.472 32 Y N 0.225 120.544 120.300 0.031 0.000 2.426 32 Y HA 0.502 5.051 4.550 -0.001 0.000 0.249 32 Y C 0.597 176.586 175.900 0.148 0.000 1.103 32 Y CA -0.646 57.510 58.100 0.094 0.000 1.256 32 Y CB 0.299 38.794 38.460 0.057 0.000 1.208 32 Y HN 0.035 nan 8.280 nan 0.000 0.519 33 L N 0.832 122.180 121.223 0.207 0.000 2.344 33 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 33 L C -0.143 176.776 176.870 0.082 0.000 1.035 33 L CA -0.980 53.956 54.840 0.160 0.000 0.807 33 L CB 1.323 43.445 42.059 0.106 0.000 1.237 33 L HN -0.085 nan 8.230 nan 0.000 0.442 34 E N 1.630 121.872 120.200 0.070 0.000 2.156 34 E HA 0.208 4.557 4.350 -0.001 0.000 0.279 34 E C -0.577 176.041 176.600 0.029 0.000 0.965 34 E CA -0.384 56.034 56.400 0.031 0.000 0.789 34 E CB 1.203 30.910 29.700 0.012 0.000 1.098 34 E HN 0.547 nan 8.360 nan 0.000 0.397 35 N N 1.632 120.343 118.700 0.020 0.000 2.727 35 N HA -0.132 4.608 4.740 -0.001 0.000 0.251 35 N C -2.504 173.029 175.510 0.038 0.000 1.040 35 N CA -0.030 53.034 53.050 0.023 0.000 0.712 35 N CB -0.713 37.785 38.487 0.017 0.000 0.912 35 N HN 0.304 nan 8.380 nan 0.000 0.545 36 P HA 0.070 nan 4.420 nan 0.000 0.276 36 P C -0.687 176.701 177.300 0.146 0.000 1.235 36 P CA 0.452 63.604 63.100 0.086 0.000 0.772 36 P CB 1.157 32.870 31.700 0.020 0.000 0.871 37 K N 3.379 123.866 120.400 0.144 0.000 2.376 37 K HA 0.326 4.645 4.320 -0.001 0.000 0.257 37 K C -0.698 175.905 176.600 0.005 0.000 0.939 37 K CA -1.107 55.230 56.287 0.082 0.000 0.809 37 K CB 1.114 33.614 32.500 0.001 0.000 1.121 37 K HN 0.264 nan 8.250 nan 0.000 0.425 38 L N 6.700 127.850 121.223 -0.123 0.000 2.485 38 L HA 0.053 4.392 4.340 -0.001 0.000 0.279 38 L C 0.541 177.206 176.870 -0.341 0.000 1.124 38 L CA 0.391 54.923 54.840 -0.513 0.000 0.888 38 L CB 0.833 42.592 42.059 -0.500 0.000 1.217 38 L HN 0.614 nan 8.230 nan 0.000 0.464 39 V N 1.628 121.307 119.914 -0.391 0.000 3.590 39 V HA 0.381 4.500 4.120 -0.001 0.000 0.265 39 V C 0.427 176.351 176.094 -0.283 0.000 1.239 39 V CA 0.547 62.634 62.300 -0.355 0.000 1.117 39 V CB -0.675 30.813 31.823 -0.558 0.000 0.818 39 V HN 0.895 nan 8.190 nan 0.000 0.451 40 N N 0.391 118.934 118.700 -0.261 0.000 2.554 40 N HA 0.280 5.020 4.740 -0.001 0.000 0.271 40 N C -0.988 174.450 175.510 -0.120 0.000 1.081 40 N CA -0.178 52.807 53.050 -0.109 0.000 0.994 40 N CB 1.331 39.843 38.487 0.043 0.000 1.641 40 N HN 0.145 nan 8.380 nan 0.000 0.511 41 N N 2.681 121.334 118.700 -0.078 0.000 2.305 41 N HA 0.145 4.884 4.740 -0.001 0.000 0.248 41 N C -0.978 174.526 175.510 -0.011 0.000 1.290 41 N CA -0.191 52.818 53.050 -0.070 0.000 0.873 41 N CB 0.813 39.242 38.487 -0.095 0.000 1.261 41 N HN 0.194 nan 8.380 nan 0.000 0.504 42 V N 1.969 121.899 119.914 0.026 0.000 2.540 42 V HA 0.024 4.144 4.120 -0.001 0.000 0.297 42 V C 0.952 177.093 176.094 0.079 0.000 1.024 42 V CA 0.622 62.955 62.300 0.055 0.000 1.105 42 V CB 0.352 32.227 31.823 0.088 0.000 0.938 42 V HN 0.521 nan 8.190 nan 0.000 0.482 43 R N 3.110 123.647 120.500 0.062 0.000 3.656 43 R HA -0.179 4.160 4.340 -0.001 0.000 0.297 43 R C 1.182 177.509 176.300 0.046 0.000 1.166 43 R CA 0.526 56.669 56.100 0.071 0.000 0.799 43 R CB -1.923 28.458 30.300 0.134 0.000 1.285 43 R HN 1.484 nan 8.270 nan 0.000 0.477 44 G N 0.528 109.340 108.800 0.020 0.000 2.296 44 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.282 44 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.282 44 G C 0.674 175.568 174.900 -0.009 0.000 1.014 44 G CA 0.454 45.555 45.100 0.003 0.000 0.812 44 G HN 0.428 nan 8.290 nan 0.000 0.508 45 I N -0.326 120.233 120.570 -0.018 0.000 2.916 45 I HA 0.005 4.174 4.170 -0.001 0.000 0.267 45 I C 1.490 177.559 176.117 -0.079 0.000 1.263 45 I CA 1.060 62.314 61.300 -0.077 0.000 1.471 45 I CB -0.192 37.730 38.000 -0.131 0.000 1.089 45 I HN 0.459 nan 8.210 nan 0.000 0.468 46 Q N 0.579 120.347 119.800 -0.055 0.000 2.460 46 Q HA -0.157 4.182 4.340 -0.001 0.000 0.311 46 Q C 0.419 176.395 176.000 -0.040 0.000 1.396 46 Q CA 0.935 56.724 55.803 -0.024 0.000 0.838 46 Q CB -2.453 26.381 28.738 0.161 0.000 1.140 46 Q HN 0.602 nan 8.270 nan 0.000 0.415 47 G N 0.831 109.533 108.800 -0.163 0.000 2.351 47 G HA2 0.394 4.354 3.960 -0.001 0.000 0.287 47 G HA3 0.394 4.354 3.960 -0.001 0.000 0.287 47 G C -0.604 174.127 174.900 -0.281 0.000 1.159 47 G CA -0.198 44.864 45.100 -0.063 0.000 0.929 47 G HN 0.161 nan 8.290 nan 0.000 0.435 48 Y N 0.523 120.790 120.300 -0.054 0.000 2.587 48 Y HA 0.672 5.221 4.550 -0.001 0.000 0.337 48 Y C 0.642 176.472 175.900 -0.117 0.000 1.065 48 Y CA -0.716 57.327 58.100 -0.095 0.000 1.126 48 Y CB 2.816 41.250 38.460 -0.042 0.000 1.279 48 Y HN 0.395 nan 8.280 nan 0.000 0.489 49 T N 1.094 115.676 114.554 0.047 0.000 3.011 49 T HA 0.641 4.990 4.350 -0.001 0.000 0.303 49 T C -0.160 174.564 174.700 0.041 0.000 0.997 49 T CA -0.723 61.374 62.100 -0.005 0.000 1.007 49 T CB 1.262 70.052 68.868 -0.129 0.000 1.017 49 T HN 0.980 nan 8.240 nan 0.000 0.443 50 G N 1.543 110.379 108.800 0.060 0.000 3.107 50 G HA2 0.845 4.805 3.960 -0.001 0.000 0.233 50 G HA3 0.845 4.805 3.960 -0.001 0.000 0.233 50 G C -0.815 174.127 174.900 0.071 0.000 1.168 50 G CA -0.434 44.703 45.100 0.062 0.000 0.801 50 G HN 0.872 nan 8.290 nan 0.000 0.605 51 T N -3.097 111.506 114.554 0.083 0.000 2.903 51 T HA 0.643 4.992 4.350 -0.001 0.000 0.299 51 T C -1.858 172.936 174.700 0.156 0.000 1.093 51 T CA -0.593 61.566 62.100 0.099 0.000 1.002 51 T CB 2.199 71.100 68.868 0.055 0.000 1.127 51 T HN 0.803 nan 8.240 nan 0.000 0.488 52 Y N 1.533 121.849 120.300 0.027 0.000 2.329 52 Y HA 0.454 5.004 4.550 -0.001 0.000 0.328 52 Y C 0.220 176.134 175.900 0.022 0.000 0.992 52 Y CA -0.706 57.412 58.100 0.030 0.000 1.151 52 Y CB 1.127 39.606 38.460 0.033 0.000 1.150 52 Y HN 0.972 nan 8.280 nan 0.000 0.450 53 K N 4.728 124.898 120.400 -0.383 0.000 3.096 53 K HA -0.253 4.067 4.320 -0.001 0.000 0.266 53 K C 0.938 177.489 176.600 -0.082 0.000 1.043 53 K CA 0.983 57.116 56.287 -0.257 0.000 0.758 53 K CB -1.588 30.751 32.500 -0.267 0.000 1.260 53 K HN 1.320 nan 8.250 nan 0.000 0.481 54 G N -0.665 108.104 108.800 -0.050 0.000 2.267 54 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.257 54 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.257 54 G C 0.101 175.014 174.900 0.022 0.000 0.998 54 G CA 0.764 45.858 45.100 -0.010 0.000 0.620 54 G HN 0.196 nan 8.290 nan 0.000 0.529 55 K N 1.270 121.698 120.400 0.047 0.000 2.118 55 K HA 0.501 4.821 4.320 -0.001 0.000 0.267 55 K C -2.544 174.106 176.600 0.084 0.000 0.991 55 K CA -2.106 54.222 56.287 0.068 0.000 0.916 55 K CB 1.263 33.813 32.500 0.084 0.000 1.041 55 K HN 0.056 nan 8.250 nan 0.000 0.455 56 P HA 0.196 nan 4.420 nan 0.000 0.271 56 P C -0.711 176.638 177.300 0.081 0.000 1.216 56 P CA -0.225 62.917 63.100 0.070 0.000 0.771 56 P CB 0.509 32.245 31.700 0.060 0.000 0.864 57 I N 1.761 122.380 120.570 0.082 0.000 2.775 57 I HA 0.398 4.567 4.170 -0.001 0.000 0.295 57 I C -1.274 174.890 176.117 0.078 0.000 1.287 57 I CA -0.271 61.075 61.300 0.077 0.000 1.029 57 I CB 2.083 40.127 38.000 0.075 0.000 1.282 57 I HN 0.115 nan 8.210 nan 0.000 0.426 58 S N 5.013 120.769 115.700 0.093 0.000 2.513 58 S HA 0.823 5.293 4.470 -0.001 0.000 0.299 58 S C -1.313 173.351 174.600 0.108 0.000 1.087 58 S CA -0.625 57.654 58.200 0.131 0.000 1.012 58 S CB 2.059 65.425 63.200 0.276 0.000 1.044 58 S HN 0.622 nan 8.310 nan 0.000 0.485 59 V N 4.858 124.847 119.914 0.125 0.000 2.588 59 V HA 0.832 4.951 4.120 -0.001 0.000 0.304 59 V C -1.021 175.147 176.094 0.124 0.000 1.042 59 V CA -0.523 61.825 62.300 0.080 0.000 0.877 59 V CB 1.561 33.406 31.823 0.037 0.000 0.996 59 V HN 0.984 nan 8.190 nan 0.000 0.425 60 M N 5.100 124.720 119.600 0.034 0.000 2.520 60 M HA 0.736 5.215 4.480 -0.001 0.000 0.280 60 M C -0.101 176.109 176.300 -0.151 0.000 1.232 60 M CA -0.223 55.064 55.300 -0.022 0.000 0.892 60 M CB 2.195 34.775 32.600 -0.032 0.000 1.728 60 M HN 0.833 nan 8.290 nan 0.000 0.475 61 G N 0.347 109.019 108.800 -0.213 0.000 2.537 61 G HA2 0.432 4.391 3.960 -0.001 0.000 0.273 61 G HA3 0.432 4.391 3.960 -0.001 0.000 0.273 61 G C -0.563 174.069 174.900 -0.448 0.000 1.189 61 G CA -0.092 44.815 45.100 -0.322 0.000 0.881 61 G HN 1.004 nan 8.290 nan 0.000 0.535 62 H N -1.756 117.149 119.070 -0.276 0.000 2.985 62 H HA 0.453 5.008 4.556 -0.001 0.000 0.246 62 H C 0.963 176.293 175.328 0.003 0.000 1.181 62 H CA -0.300 55.598 56.048 -0.249 0.000 0.972 62 H CB -0.436 29.256 29.762 -0.117 0.000 2.016 62 H HN 1.306 nan 8.280 nan 0.000 0.672 63 G N 1.135 109.995 108.800 0.099 0.000 2.601 63 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.261 63 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.261 63 G C -0.343 174.685 174.900 0.214 0.000 1.289 63 G CA 0.201 45.392 45.100 0.152 0.000 0.920 63 G HN 0.480 nan 8.290 nan 0.000 0.571 64 M N 0.575 120.253 119.600 0.131 0.000 2.327 64 M HA 0.603 5.082 4.480 -0.001 0.000 0.298 64 M C 0.316 176.643 176.300 0.046 0.000 1.065 64 M CA 0.313 55.669 55.300 0.094 0.000 0.916 64 M CB 1.967 34.587 32.600 0.033 0.000 1.630 64 M HN 2.611 nan 8.290 nan 0.000 0.442 65 G N 1.132 109.940 108.800 0.013 0.000 2.650 65 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.686 65 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.686 65 G C -0.380 174.474 174.900 -0.076 0.000 1.205 65 G CA -1.062 44.020 45.100 -0.029 0.000 0.781 65 G HN 0.631 nan 8.290 nan 0.000 0.648 66 L N 1.616 122.778 121.223 -0.101 0.000 2.046 66 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 66 L C 0.465 177.270 176.870 -0.110 0.000 1.077 66 L CA 2.929 57.692 54.840 -0.128 0.000 0.747 66 L CB -1.106 40.874 42.059 -0.132 0.000 0.896 66 L HN 0.532 nan 8.230 nan 0.000 0.432 67 P HA -0.169 nan 4.420 nan 0.000 0.217 67 P C 1.976 179.206 177.300 -0.117 0.000 1.148 67 P CA 1.581 64.627 63.100 -0.090 0.000 0.828 67 P CB 0.075 31.736 31.700 -0.065 0.000 0.783 68 S N -0.969 114.679 115.700 -0.086 0.000 2.329 68 S HA -0.101 4.368 4.470 -0.001 0.000 0.215 68 S C 1.860 176.423 174.600 -0.063 0.000 1.031 68 S CA 0.729 58.887 58.200 -0.070 0.000 0.985 68 S CB -1.060 62.175 63.200 0.057 0.000 0.917 68 S HN -0.012 nan 8.310 nan 0.000 0.441 69 I N 0.993 121.543 120.570 -0.035 0.000 2.530 69 I HA -0.198 3.971 4.170 -0.001 0.000 0.257 69 I C 2.077 178.137 176.117 -0.096 0.000 1.179 69 I CA 1.028 62.291 61.300 -0.061 0.000 1.440 69 I CB -0.239 37.563 38.000 -0.330 0.000 1.087 69 I HN 0.440 nan 8.210 nan 0.000 0.440 70 C N 0.515 119.737 119.300 -0.129 0.000 2.440 70 C HA -0.132 4.328 4.460 -0.001 0.000 0.278 70 C C 2.544 177.442 174.990 -0.153 0.000 1.295 70 C CA 0.720 59.669 59.018 -0.116 0.000 1.738 70 C CB -0.814 26.862 27.740 -0.107 0.000 1.987 70 C HN 0.508 nan 8.230 nan 0.000 0.492 71 I N -0.543 119.862 120.570 -0.276 0.000 2.142 71 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 71 I C 2.314 178.188 176.117 -0.406 0.000 1.078 71 I CA 1.844 62.883 61.300 -0.435 0.000 1.343 71 I CB -0.490 37.031 38.000 -0.797 0.000 1.046 71 I HN 0.295 nan 8.210 nan 0.000 0.405 72 Y N 0.711 120.888 120.300 -0.205 0.000 2.145 72 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 72 Y C 2.631 178.369 175.900 -0.271 0.000 1.145 72 Y CA 1.177 59.149 58.100 -0.213 0.000 1.148 72 Y CB -1.163 37.188 38.460 -0.181 0.000 0.981 72 Y HN 0.121 nan 8.280 nan 0.000 0.507 73 A N 0.112 122.864 122.820 -0.114 0.000 1.865 73 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 73 A C 2.199 179.615 177.584 -0.281 0.000 1.191 73 A CA 2.070 53.938 52.037 -0.282 0.000 0.623 73 A CB -0.904 18.024 19.000 -0.120 0.000 0.826 73 A HN 0.526 nan 8.150 nan 0.000 0.444 74 E N -0.304 119.833 120.200 -0.105 0.000 2.110 74 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 74 E C 1.912 178.392 176.600 -0.201 0.000 0.988 74 E CA 1.410 57.743 56.400 -0.111 0.000 0.804 74 E CB -0.157 29.563 29.700 0.033 0.000 0.745 74 E HN 0.733 nan 8.360 nan 0.000 0.458 75 E N 0.101 120.228 120.200 -0.121 0.000 2.072 75 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 75 E C 2.179 178.787 176.600 0.015 0.000 0.985 75 E CA 0.988 57.373 56.400 -0.026 0.000 0.801 75 E CB 0.009 29.735 29.700 0.045 0.000 0.750 75 E HN 0.331 nan 8.360 nan 0.000 0.452 76 L N -0.242 120.897 121.223 -0.141 0.000 2.027 76 L HA -0.191 4.148 4.340 -0.001 0.000 0.206 76 L C 2.295 179.074 176.870 -0.151 0.000 1.074 76 L CA 1.039 55.756 54.840 -0.205 0.000 0.745 76 L CB -0.361 41.395 42.059 -0.505 0.000 0.898 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 Y N -0.999 119.160 120.300 -0.234 0.000 2.200 77 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 77 Y C 3.013 178.686 175.900 -0.378 0.000 1.137 77 Y CA 1.305 59.214 58.100 -0.317 0.000 1.163 77 Y CB -0.793 37.366 38.460 -0.502 0.000 0.988 77 Y HN 0.112 nan 8.280 nan 0.000 0.518 78 S N -1.206 114.269 115.700 -0.375 0.000 2.336 78 S HA -0.118 4.351 4.470 -0.001 0.000 0.216 78 S C 2.101 176.667 174.600 -0.057 0.000 1.032 78 S CA 1.828 59.906 58.200 -0.203 0.000 0.973 78 S CB -0.489 62.609 63.200 -0.171 0.000 0.888 78 S HN 0.443 nan 8.310 nan 0.000 0.455 79 T N 0.165 114.667 114.554 -0.086 0.000 2.894 79 T HA 0.118 4.467 4.350 -0.001 0.000 0.258 79 T C 0.914 175.420 174.700 -0.322 0.000 1.043 79 T CA 0.904 62.875 62.100 -0.215 0.000 1.141 79 T CB -0.291 68.371 68.868 -0.344 0.000 0.873 79 T HN 0.499 nan 8.240 nan 0.000 0.449 80 Y N 1.254 121.542 120.300 -0.019 0.000 2.466 80 Y HA 0.267 4.816 4.550 -0.001 0.000 0.272 80 Y C 0.673 176.597 175.900 0.040 0.000 1.169 80 Y CA -0.461 57.657 58.100 0.029 0.000 1.285 80 Y CB 0.052 38.520 38.460 0.014 0.000 1.078 80 Y HN -0.095 nan 8.280 nan 0.000 0.523 81 K N -0.764 119.704 120.400 0.113 0.000 3.035 81 K HA -0.170 4.149 4.320 -0.001 0.000 0.262 81 K C -0.312 176.376 176.600 0.146 0.000 1.024 81 K CA 0.357 56.714 56.287 0.116 0.000 0.748 81 K CB -2.510 30.047 32.500 0.094 0.000 1.247 81 K HN 0.157 nan 8.250 nan 0.000 0.482 82 V N 1.137 121.141 119.914 0.150 0.000 2.843 82 V HA 0.015 4.134 4.120 -0.001 0.000 0.305 82 V C 1.752 177.999 176.094 0.256 0.000 1.065 82 V CA 0.206 62.591 62.300 0.142 0.000 1.116 82 V CB 1.151 32.965 31.823 -0.015 0.000 0.968 82 V HN 0.184 nan 8.190 nan 0.000 0.487 83 K N 1.084 121.609 120.400 0.209 0.000 2.350 83 K HA 0.216 4.536 4.320 -0.001 0.000 0.196 83 K C 0.350 177.093 176.600 0.239 0.000 1.084 83 K CA 0.547 56.954 56.287 0.199 0.000 0.967 83 K CB 0.735 33.305 32.500 0.117 0.000 0.950 83 K HN 0.715 nan 8.250 nan 0.000 0.512 84 T N 1.476 116.158 114.554 0.214 0.000 2.881 84 T HA 0.551 4.900 4.350 -0.001 0.000 0.290 84 T C -0.445 174.341 174.700 0.143 0.000 1.000 84 T CA -0.465 61.747 62.100 0.187 0.000 0.978 84 T CB 1.885 70.808 68.868 0.092 0.000 0.997 84 T HN -0.089 nan 8.240 nan 0.000 0.443 85 I N 3.770 124.443 120.570 0.172 0.000 2.411 85 I HA 0.440 4.610 4.170 -0.001 0.000 0.284 85 I C -0.659 175.504 176.117 0.078 0.000 1.012 85 I CA -0.693 60.642 61.300 0.058 0.000 1.119 85 I CB 1.353 39.336 38.000 -0.028 0.000 1.261 85 I HN 0.490 nan 8.210 nan 0.000 0.448 86 I N 6.412 126.998 120.570 0.026 0.000 2.328 86 I HA 0.345 4.514 4.170 -0.001 0.000 0.287 86 I C 0.425 176.538 176.117 -0.006 0.000 1.012 86 I CA -0.567 60.742 61.300 0.014 0.000 1.195 86 I CB 1.139 39.121 38.000 -0.030 0.000 1.350 86 I HN 0.533 nan 8.210 nan 0.000 0.464 87 R N 6.282 126.788 120.500 0.009 0.000 2.347 87 R HA 0.489 4.828 4.340 -0.001 0.000 0.304 87 R C -1.425 174.835 176.300 -0.067 0.000 1.072 87 R CA -0.172 55.921 56.100 -0.012 0.000 0.980 87 R CB 0.847 31.115 30.300 -0.055 0.000 0.986 87 R HN 0.453 nan 8.270 nan 0.000 0.448 88 V N 4.508 124.384 119.914 -0.063 0.000 2.531 88 V HA 0.750 4.869 4.120 -0.001 0.000 0.301 88 V C 0.464 176.516 176.094 -0.071 0.000 1.034 88 V CA -0.083 62.149 62.300 -0.113 0.000 0.865 88 V CB 1.448 33.172 31.823 -0.166 0.000 0.995 88 V HN 1.096 nan 8.190 nan 0.000 0.424 89 G N 3.309 112.070 108.800 -0.064 0.000 2.474 89 G HA2 0.584 4.543 3.960 -0.001 0.000 0.234 89 G HA3 0.584 4.543 3.960 -0.001 0.000 0.234 89 G C -0.440 174.486 174.900 0.043 0.000 1.204 89 G CA 0.301 45.410 45.100 0.017 0.000 0.939 89 G HN 0.816 nan 8.290 nan 0.000 0.491 90 T N -2.538 112.057 114.554 0.068 0.000 2.937 90 T HA 0.764 5.113 4.350 -0.001 0.000 0.283 90 T C 0.221 174.968 174.700 0.079 0.000 1.012 90 T CA 0.052 62.203 62.100 0.085 0.000 0.997 90 T CB 1.129 70.057 68.868 0.100 0.000 1.136 90 T HN 2.300 nan 8.240 nan 0.000 0.551 91 C N -1.650 117.709 119.300 0.098 0.000 3.259 91 C HA 0.894 5.353 4.460 -0.001 0.000 0.344 91 C C 0.083 175.124 174.990 0.085 0.000 1.401 91 C CA -0.689 58.398 59.018 0.115 0.000 1.219 91 C CB 0.813 28.654 27.740 0.168 0.000 1.521 91 C HN 1.367 nan 8.230 nan 0.000 0.455 92 G N 0.637 109.469 108.800 0.053 0.000 2.368 92 G HA2 0.779 4.739 3.960 -0.001 0.000 0.320 92 G HA3 0.779 4.739 3.960 -0.001 0.000 0.320 92 G C 0.034 174.872 174.900 -0.103 0.000 1.158 92 G CA 0.262 45.341 45.100 -0.035 0.000 0.912 92 G HN 1.726 nan 8.290 nan 0.000 0.456 93 A N 2.028 124.706 122.820 -0.238 0.000 2.386 93 A HA 0.650 4.970 4.320 -0.001 0.000 0.248 93 A C 0.730 177.962 177.584 -0.586 0.000 1.082 93 A CA -0.254 51.538 52.037 -0.410 0.000 0.789 93 A CB 0.474 19.136 19.000 -0.562 0.000 1.025 93 A HN 0.658 nan 8.150 nan 0.000 0.490 94 I N -0.490 119.878 120.570 -0.337 0.000 3.534 94 I HA 0.081 4.250 4.170 -0.001 0.000 0.251 94 I C 0.344 176.456 176.117 -0.009 0.000 1.136 94 I CA -0.087 61.110 61.300 -0.172 0.000 1.475 94 I CB -0.282 37.690 38.000 -0.046 0.000 1.526 94 I HN 0.730 nan 8.210 nan 0.000 0.454 95 D N 1.616 122.046 120.400 0.051 0.000 2.525 95 D HA -0.064 4.575 4.640 -0.001 0.000 0.235 95 D C 1.268 177.695 176.300 0.212 0.000 1.137 95 D CA 0.368 54.449 54.000 0.135 0.000 0.868 95 D CB 0.785 41.661 40.800 0.126 0.000 1.180 95 D HN 0.060 nan 8.370 nan 0.000 0.465 96 M N 2.118 121.835 119.600 0.195 0.000 2.267 96 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 96 M C 0.750 177.134 176.300 0.141 0.000 1.063 96 M CA 1.197 56.617 55.300 0.198 0.000 1.090 96 M CB -0.404 32.288 32.600 0.152 0.000 1.392 96 M HN 0.498 nan 8.290 nan 0.000 0.422 97 D N 0.125 120.555 120.400 0.051 0.000 2.336 97 D HA 0.110 4.749 4.640 -0.001 0.000 0.229 97 D C 0.267 176.370 176.300 -0.329 0.000 1.061 97 D CA 0.339 54.286 54.000 -0.088 0.000 0.875 97 D CB 0.660 41.437 40.800 -0.038 0.000 0.904 97 D HN 0.189 nan 8.370 nan 0.000 0.525 98 I N 1.682 122.126 120.570 -0.211 0.000 2.377 98 I HA 0.154 4.323 4.170 -0.001 0.000 0.293 98 I C 0.375 176.407 176.117 -0.143 0.000 0.987 98 I CA -0.485 60.695 61.300 -0.200 0.000 1.185 98 I CB 1.240 39.221 38.000 -0.031 0.000 1.341 98 I HN -0.101 nan 8.210 nan 0.000 0.455 99 H N 3.438 122.631 119.070 0.206 0.000 2.616 99 H HA 0.384 4.939 4.556 -0.001 0.000 0.353 99 H C -0.030 175.413 175.328 0.193 0.000 1.170 99 H CA -0.654 55.534 56.048 0.232 0.000 1.212 99 H CB 1.242 31.096 29.762 0.154 0.000 1.653 99 H HN 0.389 nan 8.280 nan 0.000 0.537 100 T N 2.882 117.639 114.554 0.338 0.000 2.946 100 T HA 0.009 4.358 4.350 -0.001 0.000 0.311 100 T C 0.758 175.567 174.700 0.181 0.000 1.063 100 T CA -0.048 62.185 62.100 0.222 0.000 1.139 100 T CB 0.222 69.211 68.868 0.202 0.000 0.994 100 T HN 0.510 nan 8.240 nan 0.000 0.547 101 R N -0.415 120.171 120.500 0.144 0.000 3.804 101 R HA -0.111 4.228 4.340 -0.001 0.000 0.459 101 R C -0.732 175.638 176.300 0.117 0.000 1.009 101 R CA 0.412 56.586 56.100 0.125 0.000 1.210 101 R CB -2.292 28.078 30.300 0.116 0.000 1.860 101 R HN 0.647 nan 8.270 nan 0.000 0.526 102 D N 0.621 121.096 120.400 0.124 0.000 2.304 102 D HA 0.411 5.050 4.640 -0.001 0.000 0.247 102 D C 0.721 177.071 176.300 0.084 0.000 1.089 102 D CA -0.136 53.927 54.000 0.104 0.000 0.910 102 D CB 0.738 41.599 40.800 0.102 0.000 1.199 102 D HN 0.057 nan 8.370 nan 0.000 0.426 103 I N 1.538 122.148 120.570 0.067 0.000 2.353 103 I HA 0.283 4.453 4.170 -0.001 0.000 0.293 103 I C -0.420 175.739 176.117 0.070 0.000 0.992 103 I CA -0.740 60.591 61.300 0.053 0.000 1.268 103 I CB 1.389 39.403 38.000 0.023 0.000 1.387 103 I HN -0.096 nan 8.210 nan 0.000 0.478 104 V N 7.391 127.366 119.914 0.102 0.000 2.540 104 V HA 0.443 4.562 4.120 -0.001 0.000 0.302 104 V C -0.120 176.104 176.094 0.216 0.000 1.035 104 V CA -0.520 61.882 62.300 0.170 0.000 0.873 104 V CB 2.158 34.140 31.823 0.265 0.000 0.992 104 V HN 0.467 nan 8.190 nan 0.000 0.428 105 I N 4.950 125.642 120.570 0.204 0.000 2.328 105 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 105 I C -0.649 175.680 176.117 0.354 0.000 1.012 105 I CA -0.370 61.055 61.300 0.208 0.000 1.195 105 I CB 0.976 39.029 38.000 0.089 0.000 1.350 105 I HN 0.389 nan 8.210 nan 0.000 0.464 106 F N 4.464 124.462 119.950 0.081 0.000 2.543 106 F HA 0.064 4.590 4.527 -0.002 0.000 0.375 106 F C 1.852 177.701 175.800 0.081 0.000 1.075 106 F CA -0.525 57.552 58.000 0.129 0.000 1.225 106 F CB 0.611 39.766 39.000 0.258 0.000 1.099 106 F HN 0.518 nan 8.300 nan 0.000 0.561 107 T N -1.738 112.919 114.554 0.173 0.000 3.044 107 T HA 0.222 4.571 4.350 -0.001 0.000 0.255 107 T C 0.501 175.252 174.700 0.086 0.000 1.073 107 T CA 0.699 62.848 62.100 0.081 0.000 1.125 107 T CB -0.082 68.809 68.868 0.038 0.000 0.908 107 T HN 0.546 nan 8.240 nan 0.000 0.480 108 S N -0.398 115.415 115.700 0.189 0.000 2.643 108 S HA 0.715 5.185 4.470 -0.001 0.000 0.266 108 S C -1.830 172.963 174.600 0.321 0.000 1.130 108 S CA -0.788 57.599 58.200 0.310 0.000 0.817 108 S CB 1.188 64.486 63.200 0.162 0.000 1.107 108 S HN 1.032 nan 8.310 nan 0.000 0.471 109 A N 0.045 123.074 122.820 0.348 0.000 2.427 109 A HA 0.910 5.230 4.320 -0.001 0.000 0.298 109 A C 0.177 177.865 177.584 0.173 0.000 1.036 109 A CA -0.287 51.874 52.037 0.208 0.000 0.701 109 A CB 1.123 20.217 19.000 0.157 0.000 1.250 109 A HN 1.720 nan 8.150 nan 0.000 0.412 110 G N -0.277 108.680 108.800 0.261 0.000 2.557 110 G HA2 0.649 4.608 3.960 -0.001 0.000 0.292 110 G HA3 0.649 4.608 3.960 -0.001 0.000 0.292 110 G C -0.219 174.531 174.900 -0.250 0.000 1.237 110 G CA 0.140 45.383 45.100 0.238 0.000 0.978 110 G HN 1.210 nan 8.290 nan 0.000 0.498 111 T N -2.122 112.273 114.554 -0.265 0.000 2.830 111 T HA 0.273 4.622 4.350 -0.001 0.000 0.322 111 T C 0.107 174.702 174.700 -0.175 0.000 1.501 111 T CA -0.335 61.397 62.100 -0.613 0.000 1.036 111 T CB 0.893 69.546 68.868 -0.358 0.000 1.379 111 T HN 0.704 nan 8.240 nan 0.000 0.493 112 N N 1.133 119.748 118.700 -0.142 0.000 2.214 112 N HA 0.195 4.935 4.740 -0.001 0.000 0.214 112 N C 0.582 176.087 175.510 -0.008 0.000 1.132 112 N CA -0.634 52.453 53.050 0.062 0.000 0.856 112 N CB 0.658 39.255 38.487 0.183 0.000 1.020 112 N HN 0.331 nan 8.380 nan 0.000 0.509 113 S N 0.803 116.460 115.700 -0.070 0.000 2.624 113 S HA 0.139 4.608 4.470 -0.001 0.000 0.263 113 S C 0.831 175.413 174.600 -0.030 0.000 1.287 113 S CA -0.354 57.812 58.200 -0.058 0.000 0.990 113 S CB 1.693 64.836 63.200 -0.095 0.000 0.950 113 S HN 0.250 nan 8.310 nan 0.000 0.561 114 K N 1.379 121.765 120.400 -0.024 0.000 2.355 114 K HA 0.332 4.651 4.320 -0.001 0.000 0.198 114 K C 1.610 178.201 176.600 -0.015 0.000 1.039 114 K CA -0.020 56.261 56.287 -0.010 0.000 1.075 114 K CB -0.065 32.431 32.500 -0.006 0.000 0.870 114 K HN 0.661 nan 8.250 nan 0.000 0.540 115 I N 1.600 122.149 120.570 -0.036 0.000 2.069 115 I HA -0.414 3.755 4.170 -0.001 0.000 0.237 115 I C 1.461 177.552 176.117 -0.044 0.000 1.053 115 I CA 1.824 63.096 61.300 -0.047 0.000 1.311 115 I CB -0.406 37.550 38.000 -0.074 0.000 1.030 115 I HN 0.301 nan 8.210 nan 0.000 0.398 116 N N 0.118 118.783 118.700 -0.059 0.000 2.205 116 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 116 N C 1.895 177.454 175.510 0.082 0.000 1.015 116 N CA 0.796 53.808 53.050 -0.063 0.000 0.862 116 N CB -0.102 38.334 38.487 -0.085 0.000 0.986 116 N HN 0.299 nan 8.380 nan 0.000 0.429 117 R N 0.485 121.034 120.500 0.082 0.000 2.148 117 R HA 0.044 4.384 4.340 -0.001 0.000 0.223 117 R C 1.957 178.293 176.300 0.061 0.000 1.088 117 R CA 0.705 56.867 56.100 0.104 0.000 0.985 117 R CB -0.094 30.242 30.300 0.060 0.000 0.880 117 R HN 0.295 nan 8.270 nan 0.000 0.451 118 I N 0.949 121.538 120.570 0.031 0.000 2.286 118 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 118 I C 2.143 178.279 176.117 0.032 0.000 1.104 118 I CA 1.284 62.592 61.300 0.013 0.000 1.397 118 I CB -0.118 37.880 38.000 -0.003 0.000 1.072 118 I HN 0.166 nan 8.210 nan 0.000 0.417 119 R N 0.048 120.578 120.500 0.049 0.000 2.275 119 R HA -0.027 4.312 4.340 -0.001 0.000 0.199 119 R C 1.305 177.741 176.300 0.226 0.000 0.989 119 R CA 0.752 56.898 56.100 0.076 0.000 1.016 119 R CB -0.355 29.945 30.300 0.001 0.000 0.918 119 R HN 0.269 nan 8.270 nan 0.000 0.473 120 F N 1.880 121.850 119.950 0.034 0.000 2.908 120 F HA 0.371 4.898 4.527 -0.001 0.000 0.328 120 F C -0.088 175.715 175.800 0.005 0.000 1.211 120 F CA -0.836 57.228 58.000 0.106 0.000 1.291 120 F CB 0.360 39.515 39.000 0.259 0.000 0.962 120 F HN -0.119 nan 8.300 nan 0.000 0.505 121 M N 1.417 120.946 119.600 -0.117 0.000 2.253 121 M HA -0.328 4.151 4.480 -0.001 0.000 0.199 121 M C 0.318 176.281 176.300 -0.561 0.000 0.342 121 M CA 1.238 56.344 55.300 -0.324 0.000 0.417 121 M CB -1.447 30.928 32.600 -0.376 0.000 1.338 121 M HN 0.445 nan 8.290 nan 0.000 0.920 122 D N -0.877 119.358 120.400 -0.275 0.000 2.983 122 D HA -0.184 4.455 4.640 -0.001 0.000 0.225 122 D C -0.197 175.985 176.300 -0.197 0.000 1.174 122 D CA 1.579 55.453 54.000 -0.208 0.000 0.831 122 D CB -0.168 40.512 40.800 -0.201 0.000 1.104 122 D HN 0.734 nan 8.370 nan 0.000 0.421 123 H N -0.363 118.713 119.070 0.009 0.000 2.850 123 H HA 0.488 5.042 4.556 -0.002 0.000 0.297 123 H C -0.070 175.425 175.328 0.277 0.000 1.508 123 H CA -0.496 55.576 56.048 0.040 0.000 1.513 123 H CB 0.260 29.910 29.762 -0.187 0.000 1.803 123 H HN -0.071 nan 8.280 nan 0.000 0.830 124 D N 0.721 121.383 120.400 0.436 0.000 2.365 124 D HA 0.085 4.725 4.640 -0.001 0.000 0.237 124 D C -0.571 175.985 176.300 0.426 0.000 1.190 124 D CA 0.060 54.275 54.000 0.357 0.000 0.867 124 D CB -0.289 40.633 40.800 0.204 0.000 1.050 124 D HN 0.275 nan 8.370 nan 0.000 0.491 125 Y N 4.184 124.608 120.300 0.208 0.000 2.327 125 Y HA 0.340 4.889 4.550 -0.003 0.000 0.336 125 Y C -1.905 173.955 175.900 -0.068 0.000 1.035 125 Y CA -2.164 55.832 58.100 -0.174 0.000 1.165 125 Y CB 1.226 39.469 38.460 -0.362 0.000 1.181 125 Y HN 0.263 nan 8.280 nan 0.000 0.494 126 P HA 0.216 nan 4.420 nan 0.000 0.274 126 P C -1.131 176.322 177.300 0.255 0.000 1.504 126 P CA -0.235 62.914 63.100 0.082 0.000 1.011 126 P CB 0.693 32.366 31.700 -0.044 0.000 1.366 127 A N 3.873 126.899 122.820 0.344 0.000 2.535 127 A HA 0.283 4.602 4.320 -0.001 0.000 0.290 127 A C 0.449 178.302 177.584 0.450 0.000 1.270 127 A CA 0.404 52.679 52.037 0.398 0.000 0.937 127 A CB -0.805 18.348 19.000 0.255 0.000 1.096 127 A HN 0.467 nan 8.150 nan 0.000 0.534 128 T N 2.359 117.096 114.554 0.306 0.000 2.794 128 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 128 T C 0.499 174.989 174.700 -0.351 0.000 0.987 128 T CA 0.165 62.298 62.100 0.055 0.000 0.993 128 T CB 1.552 70.427 68.868 0.011 0.000 0.939 128 T HN 0.930 nan 8.240 nan 0.000 0.449 129 A N 2.943 125.311 122.820 -0.753 0.000 2.462 129 A HA 0.478 4.798 4.320 -0.001 0.000 0.243 129 A C 0.734 178.063 177.584 -0.424 0.000 1.076 129 A CA -0.474 50.871 52.037 -1.153 0.000 0.773 129 A CB -0.049 18.465 19.000 -0.809 0.000 1.010 129 A HN 0.780 nan 8.150 nan 0.000 0.493 130 S N 1.339 116.850 115.700 -0.315 0.000 2.575 130 S HA 0.014 4.483 4.470 -0.001 0.000 0.295 130 S C 0.766 175.343 174.600 -0.038 0.000 1.267 130 S CA -0.055 58.083 58.200 -0.104 0.000 1.074 130 S CB -0.138 63.022 63.200 -0.067 0.000 0.829 130 S HN 0.661 nan 8.310 nan 0.000 0.497 131 F N 2.971 122.859 119.950 -0.103 0.000 2.202 131 F HA -0.168 4.358 4.527 -0.001 0.000 0.301 131 F C 1.625 177.391 175.800 -0.057 0.000 1.082 131 F CA 1.643 59.597 58.000 -0.076 0.000 1.313 131 F CB -0.212 38.752 39.000 -0.059 0.000 1.024 131 F HN 0.535 nan 8.300 nan 0.000 0.495 132 D N -0.210 120.134 120.400 -0.093 0.000 2.117 132 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 132 D C 2.513 178.699 176.300 -0.190 0.000 0.987 132 D CA 1.634 55.540 54.000 -0.156 0.000 0.829 132 D CB -0.510 40.265 40.800 -0.042 0.000 0.961 132 D HN 0.224 nan 8.370 nan 0.000 0.460 133 V N 0.417 120.248 119.914 -0.138 0.000 2.427 133 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 133 V C 2.604 178.607 176.094 -0.151 0.000 1.051 133 V CA 0.869 63.099 62.300 -0.117 0.000 1.048 133 V CB -0.408 31.367 31.823 -0.079 0.000 0.666 133 V HN 0.054 nan 8.190 nan 0.000 0.456 134 V N -1.143 118.651 119.914 -0.200 0.000 2.295 134 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 134 V C 2.543 178.491 176.094 -0.243 0.000 1.049 134 V CA 2.274 64.462 62.300 -0.187 0.000 1.024 134 V CB -0.696 31.027 31.823 -0.167 0.000 0.648 134 V HN 0.632 nan 8.190 nan 0.000 0.447 135 C N 0.074 119.123 119.300 -0.418 0.000 2.425 135 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 135 C C 3.066 177.933 174.990 -0.205 0.000 1.280 135 C CA 0.820 59.614 59.018 -0.373 0.000 1.744 135 C CB -1.223 26.192 27.740 -0.541 0.000 1.989 135 C HN 0.638 nan 8.230 nan 0.000 0.491 136 A N -0.131 122.584 122.820 -0.174 0.000 1.930 136 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 136 A C 2.074 179.605 177.584 -0.088 0.000 1.175 136 A CA 1.309 53.281 52.037 -0.108 0.000 0.627 136 A CB -0.476 18.471 19.000 -0.088 0.000 0.815 136 A HN 0.610 nan 8.150 nan 0.000 0.443 137 L N -0.763 120.404 121.223 -0.094 0.000 2.072 137 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 137 L C 2.473 179.307 176.870 -0.061 0.000 1.079 137 L CA 0.827 55.623 54.840 -0.072 0.000 0.752 137 L CB -0.417 41.604 42.059 -0.063 0.000 0.906 137 L HN 0.230 nan 8.230 nan 0.000 0.436 138 V N -0.418 119.454 119.914 -0.070 0.000 2.427 138 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 138 V C 2.063 178.130 176.094 -0.046 0.000 1.051 138 V CA 1.640 63.909 62.300 -0.052 0.000 1.048 138 V CB -0.475 31.313 31.823 -0.058 0.000 0.666 138 V HN 0.422 nan 8.190 nan 0.000 0.456 139 D N 0.616 120.981 120.400 -0.058 0.000 2.117 139 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 139 D C 2.267 178.550 176.300 -0.030 0.000 0.987 139 D CA 1.638 55.613 54.000 -0.042 0.000 0.829 139 D CB -0.231 40.541 40.800 -0.047 0.000 0.961 139 D HN 0.434 nan 8.370 nan 0.000 0.460 140 A N 1.410 124.209 122.820 -0.035 0.000 1.883 140 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 140 A C 2.372 179.944 177.584 -0.021 0.000 1.186 140 A CA 2.457 54.478 52.037 -0.026 0.000 0.624 140 A CB -0.793 18.184 19.000 -0.038 0.000 0.822 140 A HN 0.245 nan 8.150 nan 0.000 0.444 141 A N -0.229 122.576 122.820 -0.025 0.000 1.883 141 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 141 A C 2.136 179.716 177.584 -0.008 0.000 1.186 141 A CA 1.999 54.026 52.037 -0.016 0.000 0.624 141 A CB -0.502 18.489 19.000 -0.015 0.000 0.822 141 A HN 0.564 nan 8.150 nan 0.000 0.444 142 K N -0.679 119.715 120.400 -0.010 0.000 2.026 142 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 142 K C 2.044 178.643 176.600 -0.001 0.000 1.048 142 K CA 1.378 57.663 56.287 -0.005 0.000 0.929 142 K CB -0.167 32.328 32.500 -0.007 0.000 0.713 142 K HN 0.377 nan 8.250 nan 0.000 0.439 143 E N 0.922 121.120 120.200 -0.003 0.000 2.110 143 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 143 E C 1.974 178.578 176.600 0.007 0.000 0.988 143 E CA 1.044 57.445 56.400 0.002 0.000 0.804 143 E CB -0.060 29.641 29.700 0.003 0.000 0.745 143 E HN 0.324 nan 8.360 nan 0.000 0.458 144 L N 0.296 121.523 121.223 0.006 0.000 2.492 144 L HA 0.006 4.345 4.340 -0.001 0.000 0.223 144 L C 0.484 177.360 176.870 0.011 0.000 1.132 144 L CA 0.026 54.873 54.840 0.011 0.000 0.850 144 L CB -0.395 41.670 42.059 0.010 0.000 0.966 144 L HN 0.122 nan 8.230 nan 0.000 0.454 145 N N 0.842 119.547 118.700 0.008 0.000 2.738 145 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 145 N C -0.645 174.873 175.510 0.013 0.000 1.047 145 N CA 0.386 53.442 53.050 0.010 0.000 0.707 145 N CB -1.200 37.294 38.487 0.012 0.000 0.937 145 N HN 0.308 nan 8.380 nan 0.000 0.545 146 I N 0.845 121.421 120.570 0.010 0.000 2.330 146 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 146 I C -1.826 174.300 176.117 0.014 0.000 1.001 146 I CA -2.050 59.257 61.300 0.013 0.000 1.193 146 I CB 1.370 39.374 38.000 0.006 0.000 1.345 146 I HN 0.028 nan 8.210 nan 0.000 0.461 147 P HA 0.127 nan 4.420 nan 0.000 0.261 147 P C -0.865 176.451 177.300 0.026 0.000 1.183 147 P CA 0.096 63.211 63.100 0.025 0.000 0.761 147 P CB 0.602 32.323 31.700 0.035 0.000 0.785 148 A N 3.086 125.919 122.820 0.022 0.000 2.515 148 A HA 0.665 4.984 4.320 -0.001 0.000 0.298 148 A C -1.017 176.584 177.584 0.028 0.000 1.059 148 A CA -0.752 51.301 52.037 0.026 0.000 0.698 148 A CB 1.324 20.334 19.000 0.018 0.000 1.289 148 A HN 0.268 nan 8.150 nan 0.000 0.404 149 K N 0.615 121.038 120.400 0.038 0.000 2.185 149 K HA 0.612 4.931 4.320 -0.001 0.000 0.269 149 K C -0.834 175.793 176.600 0.044 0.000 0.987 149 K CA -0.302 56.003 56.287 0.030 0.000 0.865 149 K CB 1.718 34.233 32.500 0.024 0.000 1.090 149 K HN 0.378 nan 8.250 nan 0.000 0.450 150 V N 2.205 122.135 119.914 0.027 0.000 2.459 150 V HA 0.902 5.021 4.120 -0.001 0.000 0.295 150 V C 0.452 176.550 176.094 0.006 0.000 1.029 150 V CA -0.363 61.958 62.300 0.035 0.000 0.874 150 V CB 1.201 33.039 31.823 0.025 0.000 0.985 150 V HN 0.902 nan 8.190 nan 0.000 0.438 151 G N 3.873 112.673 108.800 -0.001 0.000 2.321 151 G HA2 0.270 4.229 3.960 -0.001 0.000 0.296 151 G HA3 0.270 4.229 3.960 -0.001 0.000 0.296 151 G C -1.422 173.390 174.900 -0.146 0.000 1.287 151 G CA -1.078 43.982 45.100 -0.067 0.000 0.846 151 G HN 0.525 nan 8.290 nan 0.000 0.508 152 K N -0.220 120.040 120.400 -0.233 0.000 2.382 152 K HA 0.490 4.809 4.320 -0.001 0.000 0.275 152 K C 0.524 176.877 176.600 -0.411 0.000 1.009 152 K CA 0.456 56.553 56.287 -0.317 0.000 0.970 152 K CB 1.106 33.267 32.500 -0.565 0.000 0.934 152 K HN 0.730 nan 8.250 nan 0.000 0.479 153 G N 1.151 109.633 108.800 -0.530 0.000 2.788 153 G HA2 0.653 4.612 3.960 -0.001 0.000 0.293 153 G HA3 0.653 4.612 3.960 -0.001 0.000 0.293 153 G C -1.811 173.131 174.900 0.070 0.000 1.305 153 G CA -0.543 44.073 45.100 -0.806 0.000 1.005 153 G HN 0.456 nan 8.290 nan 0.000 0.496 154 F N 0.481 120.432 119.950 0.001 0.000 2.585 154 F HA 0.570 5.096 4.527 -0.001 0.000 0.319 154 F C -0.297 175.537 175.800 0.056 0.000 1.165 154 F CA -0.797 57.229 58.000 0.043 0.000 0.949 154 F CB 2.262 41.214 39.000 -0.080 0.000 1.218 154 F HN 0.304 nan 8.300 nan 0.000 0.453 155 S N 4.182 119.537 115.700 -0.576 0.000 2.404 155 S HA 0.320 4.789 4.470 -0.001 0.000 0.309 155 S C -0.058 174.149 174.600 -0.655 0.000 1.076 155 S CA -0.410 57.543 58.200 -0.412 0.000 1.095 155 S CB 1.037 64.057 63.200 -0.299 0.000 0.972 155 S HN 0.708 nan 8.310 nan 0.000 0.484 156 T N 1.454 115.827 114.554 -0.302 0.000 2.928 156 T HA 0.249 4.598 4.350 -0.001 0.000 0.284 156 T C 0.387 175.054 174.700 -0.055 0.000 1.008 156 T CA -0.601 61.424 62.100 -0.125 0.000 1.057 156 T CB 0.833 69.800 68.868 0.166 0.000 1.018 156 T HN 0.382 nan 8.240 nan 0.000 0.493 157 D N 1.683 122.071 120.400 -0.020 0.000 2.327 157 D HA 0.164 4.803 4.640 -0.001 0.000 0.205 157 D C -0.177 176.155 176.300 0.053 0.000 0.989 157 D CA 0.399 54.400 54.000 0.002 0.000 0.873 157 D CB 0.240 41.037 40.800 -0.005 0.000 0.955 157 D HN 0.186 nan 8.370 nan 0.000 0.515 158 L N 1.518 122.786 121.223 0.076 0.000 2.335 158 L HA 0.209 4.549 4.340 -0.001 0.000 0.268 158 L C 0.702 177.628 176.870 0.094 0.000 1.037 158 L CA -0.562 54.340 54.840 0.105 0.000 0.895 158 L CB 0.264 42.380 42.059 0.095 0.000 1.266 158 L HN -0.106 nan 8.230 nan 0.000 0.439 159 F N 3.428 123.328 119.950 -0.083 0.000 2.095 159 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 159 F C 0.522 176.123 175.800 -0.333 0.000 1.104 159 F CA 1.386 59.237 58.000 -0.248 0.000 1.232 159 F CB 0.050 38.804 39.000 -0.411 0.000 0.987 159 F HN 0.318 nan 8.300 nan 0.000 0.475 160 Y N 1.563 122.012 120.300 0.248 0.000 2.595 160 Y HA 0.195 4.744 4.550 -0.001 0.000 0.347 160 Y C 0.041 175.974 175.900 0.054 0.000 1.025 160 Y CA -0.941 57.231 58.100 0.119 0.000 1.295 160 Y CB -0.340 38.225 38.460 0.176 0.000 1.147 160 Y HN -0.063 nan 8.280 nan 0.000 0.515 161 N N 4.827 123.573 118.700 0.076 0.000 2.414 161 N HA 0.186 4.925 4.740 -0.001 0.000 0.256 161 N C -1.849 173.689 175.510 0.046 0.000 1.029 161 N CA -1.942 51.136 53.050 0.047 0.000 0.948 161 N CB 1.590 40.069 38.487 -0.013 0.000 1.102 161 N HN 0.306 nan 8.380 nan 0.000 0.496 162 P HA -0.062 nan 4.420 nan 0.000 0.217 162 P C -0.299 177.010 177.300 0.014 0.000 1.150 162 P CA 1.110 64.232 63.100 0.037 0.000 0.832 162 P CB 0.283 32.006 31.700 0.038 0.000 0.787 163 Q N 0.014 119.815 119.800 0.002 0.000 2.837 163 Q HA 0.065 4.405 4.340 -0.001 0.000 0.235 163 Q C 0.943 176.920 176.000 -0.038 0.000 1.348 163 Q CA 0.204 55.995 55.803 -0.019 0.000 0.990 163 Q CB -0.317 28.404 28.738 -0.028 0.000 1.570 163 Q HN 0.317 nan 8.270 nan 0.000 0.575 164 T N -2.074 112.464 114.554 -0.027 0.000 2.977 164 T HA -0.165 4.184 4.350 -0.001 0.000 0.271 164 T C 1.194 175.864 174.700 -0.050 0.000 1.105 164 T CA 1.030 63.109 62.100 -0.036 0.000 1.116 164 T CB 0.111 68.968 68.868 -0.017 0.000 0.878 164 T HN 0.473 nan 8.240 nan 0.000 0.509 165 E N 0.337 120.508 120.200 -0.048 0.000 2.285 165 E HA 0.080 4.429 4.350 -0.001 0.000 0.194 165 E C 1.895 178.446 176.600 -0.081 0.000 0.997 165 E CA 0.277 56.647 56.400 -0.051 0.000 0.845 165 E CB -0.216 29.462 29.700 -0.036 0.000 0.782 165 E HN 0.319 nan 8.360 nan 0.000 0.491 166 L N 1.269 122.424 121.223 -0.114 0.000 2.042 166 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 166 L C 2.202 178.936 176.870 -0.227 0.000 1.076 166 L CA 1.958 56.683 54.840 -0.192 0.000 0.749 166 L CB -0.638 41.277 42.059 -0.240 0.000 0.893 166 L HN 0.048 nan 8.230 nan 0.000 0.432 167 A N -1.318 121.393 122.820 -0.181 0.000 1.873 167 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 167 A C 2.216 179.734 177.584 -0.110 0.000 1.193 167 A CA 1.882 53.821 52.037 -0.163 0.000 0.629 167 A CB -0.667 18.262 19.000 -0.117 0.000 0.826 167 A HN 0.576 nan 8.150 nan 0.000 0.447 168 Q N -0.687 119.069 119.800 -0.074 0.000 2.167 168 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 168 Q C 2.150 178.130 176.000 -0.032 0.000 0.970 168 Q CA 0.862 56.639 55.803 -0.042 0.000 0.855 168 Q CB -0.404 28.315 28.738 -0.031 0.000 0.911 168 Q HN 0.721 nan 8.270 nan 0.000 0.438 169 L N -0.142 121.057 121.223 -0.040 0.000 2.046 169 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 169 L C 2.285 179.214 176.870 0.098 0.000 1.077 169 L CA 1.064 55.924 54.840 0.032 0.000 0.747 169 L CB -0.181 41.867 42.059 -0.019 0.000 0.896 169 L HN 0.310 nan 8.230 nan 0.000 0.432 170 M N -0.962 118.598 119.600 -0.067 0.000 2.229 170 M HA -0.204 4.276 4.480 -0.001 0.000 0.264 170 M C 1.829 178.227 176.300 0.164 0.000 1.063 170 M CA 1.514 56.795 55.300 -0.033 0.000 1.114 170 M CB -0.519 31.865 32.600 -0.361 0.000 1.387 170 M HN 0.280 nan 8.290 nan 0.000 0.420 171 N N 0.958 119.683 118.700 0.042 0.000 2.216 171 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 171 N C 1.381 176.829 175.510 -0.103 0.000 1.017 171 N CA 1.347 54.414 53.050 0.029 0.000 0.861 171 N CB 0.060 38.560 38.487 0.021 0.000 0.986 171 N HN 0.232 nan 8.380 nan 0.000 0.428 172 K N -1.091 119.232 120.400 -0.129 0.000 2.148 172 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 172 K C 0.767 176.991 176.600 -0.628 0.000 1.050 172 K CA 0.955 57.029 56.287 -0.355 0.000 0.942 172 K CB -0.135 32.197 32.500 -0.279 0.000 0.724 172 K HN 0.228 nan 8.250 nan 0.000 0.446 173 F N 0.330 120.173 119.950 -0.178 0.000 2.732 173 F HA 0.095 4.622 4.527 -0.000 0.000 0.303 173 F C -0.059 175.691 175.800 -0.083 0.000 1.110 173 F CA 0.091 58.043 58.000 -0.080 0.000 1.355 173 F CB -0.017 39.107 39.000 0.207 0.000 1.081 173 F HN 0.107 nan 8.300 nan 0.000 0.565 174 H N -1.447 117.718 119.070 0.158 0.000 2.826 174 H HA -0.200 4.355 4.556 -0.001 0.000 0.306 174 H C -0.264 175.054 175.328 -0.017 0.000 1.235 174 H CA 0.059 56.136 56.048 0.048 0.000 1.150 174 H CB -2.452 27.294 29.762 -0.026 0.000 1.409 174 H HN 0.114 nan 8.280 nan 0.000 0.420 175 F N 0.323 120.317 119.950 0.073 0.000 2.495 175 F HA 0.011 4.537 4.527 -0.002 0.000 0.365 175 F C 1.689 177.475 175.800 -0.024 0.000 1.090 175 F CA -0.422 57.581 58.000 0.004 0.000 1.235 175 F CB 0.559 39.538 39.000 -0.036 0.000 1.119 175 F HN -0.034 nan 8.300 nan 0.000 0.562 176 L N 2.841 124.075 121.223 0.020 0.000 1.988 176 L HA 0.095 4.434 4.340 -0.001 0.000 0.207 176 L C 1.136 178.013 176.870 0.010 0.000 1.071 176 L CA 1.500 56.338 54.840 -0.002 0.000 0.744 176 L CB -1.065 40.967 42.059 -0.046 0.000 0.893 176 L HN 0.688 nan 8.230 nan 0.000 0.433 177 A N -2.155 120.668 122.820 0.006 0.000 2.552 177 A HA 0.729 5.048 4.320 -0.001 0.000 0.288 177 A C -1.511 176.161 177.584 0.147 0.000 1.193 177 A CA -0.471 51.613 52.037 0.079 0.000 0.713 177 A CB 1.469 20.590 19.000 0.202 0.000 1.305 177 A HN -0.206 nan 8.150 nan 0.000 0.424 178 V N 1.221 121.239 119.914 0.173 0.000 2.588 178 V HA 0.640 4.759 4.120 -0.001 0.000 0.304 178 V C -0.380 175.841 176.094 0.211 0.000 1.042 178 V CA -0.294 62.134 62.300 0.213 0.000 0.877 178 V CB 1.328 33.226 31.823 0.125 0.000 0.996 178 V HN 1.179 nan 8.190 nan 0.000 0.425 179 E N 4.211 124.543 120.200 0.220 0.000 2.359 179 E HA 0.661 5.011 4.350 -0.001 0.000 0.223 179 E C -0.603 176.040 176.600 0.072 0.000 0.877 179 E CA -0.856 55.632 56.400 0.147 0.000 0.887 179 E CB 1.334 31.108 29.700 0.122 0.000 1.890 179 E HN 0.341 nan 8.360 nan 0.000 0.419 180 M N -0.378 119.235 119.600 0.023 0.000 3.039 180 M HA 0.379 4.859 4.480 -0.001 0.000 0.442 180 M C -0.621 175.614 176.300 -0.108 0.000 1.408 180 M CA 0.162 55.443 55.300 -0.032 0.000 0.804 180 M CB 0.772 33.385 32.600 0.021 0.000 1.471 180 M HN 0.471 nan 8.290 nan 0.000 0.516 181 E N -0.859 119.239 120.200 -0.170 0.000 2.661 181 E HA 0.188 4.537 4.350 -0.001 0.000 0.202 181 E C 1.570 177.954 176.600 -0.360 0.000 0.911 181 E CA 0.328 56.558 56.400 -0.283 0.000 1.581 181 E CB 0.313 29.750 29.700 -0.438 0.000 1.667 181 E HN 0.085 nan 8.360 nan 0.000 0.911 182 S N 1.426 116.883 115.700 -0.404 0.000 2.378 182 S HA -0.321 4.148 4.470 -0.001 0.000 0.229 182 S C 2.130 176.201 174.600 -0.881 0.000 1.052 182 S CA 1.710 59.441 58.200 -0.782 0.000 1.084 182 S CB -0.550 62.321 63.200 -0.549 0.000 0.950 182 S HN 0.428 nan 8.310 nan 0.000 0.440 183 A N 0.950 123.501 122.820 -0.449 0.000 2.024 183 A HA 0.036 4.356 4.320 -0.001 0.000 0.220 183 A C 2.223 179.662 177.584 -0.241 0.000 1.164 183 A CA 1.810 53.682 52.037 -0.276 0.000 0.643 183 A CB -1.103 17.773 19.000 -0.206 0.000 0.806 183 A HN 0.560 nan 8.150 nan 0.000 0.451 184 G N -0.867 107.776 108.800 -0.263 0.000 2.411 184 G HA2 0.002 3.961 3.960 -0.001 0.000 0.213 184 G HA3 0.002 3.961 3.960 -0.001 0.000 0.213 184 G C 1.520 176.329 174.900 -0.152 0.000 1.166 184 G CA 0.606 45.590 45.100 -0.192 0.000 0.802 184 G HN 0.384 nan 8.290 nan 0.000 0.533 185 L N -0.165 120.934 121.223 -0.207 0.000 1.970 185 L HA -0.025 4.315 4.340 -0.001 0.000 0.212 185 L C 2.790 179.757 176.870 0.162 0.000 1.071 185 L CA 1.569 56.372 54.840 -0.061 0.000 0.751 185 L CB -0.441 41.530 42.059 -0.146 0.000 0.889 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 F N 0.217 120.183 119.950 0.027 0.000 2.063 186 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 186 F C -0.068 175.742 175.800 0.017 0.000 1.109 186 F CA 0.858 58.886 58.000 0.045 0.000 1.212 186 F CB -1.860 37.181 39.000 0.068 0.000 0.973 186 F HN 0.252 nan 8.300 nan 0.000 0.480 187 P HA -0.120 nan 4.420 nan 0.000 0.219 187 P C 1.494 178.772 177.300 -0.037 0.000 1.150 187 P CA 1.324 64.348 63.100 -0.125 0.000 0.814 187 P CB -0.084 31.237 31.700 -0.632 0.000 0.787 188 I N -0.841 119.756 120.570 0.045 0.000 2.394 188 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 188 I C 2.229 178.453 176.117 0.178 0.000 1.136 188 I CA 1.171 62.567 61.300 0.160 0.000 1.425 188 I CB -0.662 37.477 38.000 0.233 0.000 1.079 188 I HN -0.070 nan 8.210 nan 0.000 0.425 189 A N 0.659 123.532 122.820 0.089 0.000 1.898 189 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 189 A C 1.962 179.466 177.584 -0.134 0.000 1.181 189 A CA 1.797 53.698 52.037 -0.227 0.000 0.620 189 A CB -0.489 18.477 19.000 -0.057 0.000 0.819 189 A HN 0.307 nan 8.150 nan 0.000 0.442 190 D N -0.261 120.135 120.400 -0.006 0.000 2.104 190 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 190 D C 1.851 178.135 176.300 -0.026 0.000 0.994 190 D CA 1.391 55.397 54.000 0.011 0.000 0.830 190 D CB -0.509 40.355 40.800 0.107 0.000 0.959 190 D HN 0.332 nan 8.370 nan 0.000 0.452 191 L N -0.095 121.104 121.223 -0.039 0.000 2.042 191 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 191 L C 1.626 178.312 176.870 -0.307 0.000 1.076 191 L CA 1.660 56.407 54.840 -0.155 0.000 0.749 191 L CB -0.625 41.321 42.059 -0.188 0.000 0.893 191 L HN 0.057 nan 8.230 nan 0.000 0.432 192 Y N -0.022 120.212 120.300 -0.110 0.000 2.471 192 Y HA 0.333 4.883 4.550 0.001 0.000 0.286 192 Y C 1.773 177.592 175.900 -0.134 0.000 1.188 192 Y CA 0.303 58.331 58.100 -0.120 0.000 1.286 192 Y CB -0.344 38.016 38.460 -0.167 0.000 1.072 192 Y HN 0.294 nan 8.280 nan 0.000 0.517 193 G N 0.209 108.981 108.800 -0.047 0.000 2.203 193 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 193 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 193 G C 0.435 175.300 174.900 -0.059 0.000 1.012 193 G CA 0.288 45.365 45.100 -0.039 0.000 0.749 193 G HN 0.643 nan 8.290 nan 0.000 0.512 194 A N -0.904 121.821 122.820 -0.158 0.000 2.624 194 A HA 0.987 5.307 4.320 -0.001 0.000 0.267 194 A C 0.546 178.024 177.584 -0.177 0.000 1.282 194 A CA -0.513 51.394 52.037 -0.218 0.000 0.934 194 A CB 0.959 19.634 19.000 -0.541 0.000 1.510 194 A HN 0.499 nan 8.150 nan 0.000 0.477 195 R N -1.641 118.804 120.500 -0.092 0.000 2.750 195 R HA 0.703 5.042 4.340 -0.001 0.000 0.281 195 R C -0.989 175.384 176.300 0.122 0.000 0.972 195 R CA -0.374 55.728 56.100 0.002 0.000 0.912 195 R CB 2.334 32.646 30.300 0.020 0.000 1.187 195 R HN 0.947 nan 8.270 nan 0.000 0.464 196 A N 0.685 123.565 122.820 0.100 0.000 2.539 196 A HA 0.893 5.213 4.320 -0.001 0.000 0.296 196 A C -1.039 176.580 177.584 0.058 0.000 1.073 196 A CA -0.590 51.568 52.037 0.201 0.000 0.700 196 A CB 2.294 21.540 19.000 0.411 0.000 1.296 196 A HN 0.784 nan 8.150 nan 0.000 0.405 197 G N -1.343 107.561 108.800 0.173 0.000 2.660 197 G HA2 0.612 4.571 3.960 -0.001 0.000 0.290 197 G HA3 0.612 4.571 3.960 -0.001 0.000 0.290 197 G C -1.547 173.494 174.900 0.235 0.000 1.432 197 G CA 0.101 45.263 45.100 0.103 0.000 0.807 197 G HN 1.868 nan 8.290 nan 0.000 0.485 198 C N 0.589 119.994 119.300 0.175 0.000 2.701 198 C HA 0.830 5.289 4.460 -0.001 0.000 0.336 198 C C -1.033 173.868 174.990 -0.150 0.000 1.123 198 C CA -0.608 58.396 59.018 -0.024 0.000 1.326 198 C CB 0.135 27.787 27.740 -0.148 0.000 1.833 198 C HN 0.893 nan 8.230 nan 0.000 0.473 199 I N 5.751 126.204 120.570 -0.195 0.000 2.569 199 I HA 0.736 4.905 4.170 -0.001 0.000 0.290 199 I C -0.820 175.186 176.117 -0.184 0.000 1.088 199 I CA 0.040 61.248 61.300 -0.154 0.000 1.047 199 I CB 1.313 39.251 38.000 -0.103 0.000 1.237 199 I HN 0.815 nan 8.210 nan 0.000 0.421 200 C N 3.854 123.074 119.300 -0.133 0.000 2.898 200 C HA 0.646 5.105 4.460 -0.001 0.000 0.304 200 C C 0.026 175.021 174.990 0.009 0.000 1.237 200 C CA -0.502 58.471 59.018 -0.076 0.000 1.529 200 C CB 2.027 29.716 27.740 -0.084 0.000 2.021 200 C HN 0.737 nan 8.230 nan 0.000 0.474 201 T N 1.152 115.725 114.554 0.033 0.000 2.771 201 T HA 0.514 4.863 4.350 -0.001 0.000 0.281 201 T C -0.564 174.193 174.700 0.095 0.000 0.982 201 T CA -0.221 61.920 62.100 0.069 0.000 0.978 201 T CB 0.469 69.392 68.868 0.092 0.000 0.930 201 T HN 0.501 nan 8.240 nan 0.000 0.447 202 V N 6.365 126.338 119.914 0.098 0.000 2.421 202 V HA 0.141 4.260 4.120 -0.001 0.000 0.271 202 V C 1.614 177.770 176.094 0.104 0.000 1.031 202 V CA 0.417 62.774 62.300 0.095 0.000 1.032 202 V CB 0.408 32.282 31.823 0.085 0.000 1.009 202 V HN 1.089 nan 8.190 nan 0.000 0.477 203 S N 1.833 117.593 115.700 0.100 0.000 2.548 203 S HA 0.155 4.624 4.470 -0.001 0.000 0.215 203 S C 0.241 174.904 174.600 0.106 0.000 0.976 203 S CA 0.120 58.382 58.200 0.104 0.000 0.908 203 S CB 0.096 63.355 63.200 0.099 0.000 0.781 203 S HN 0.807 nan 8.310 nan 0.000 0.519 204 D N -0.815 119.642 120.400 0.097 0.000 2.683 204 D HA 0.268 4.907 4.640 -0.001 0.000 0.246 204 D C -1.994 174.348 176.300 0.069 0.000 1.238 204 D CA -0.460 53.604 54.000 0.107 0.000 0.759 204 D CB 0.941 41.802 40.800 0.102 0.000 1.349 204 D HN 0.097 nan 8.370 nan 0.000 0.426 205 H N 2.226 121.310 119.070 0.023 0.000 2.457 205 H HA 0.374 4.930 4.556 -0.001 0.000 0.335 205 H C 0.883 176.142 175.328 -0.116 0.000 1.115 205 H CA -0.438 55.568 56.048 -0.070 0.000 1.219 205 H CB 1.515 31.194 29.762 -0.139 0.000 1.471 205 H HN 0.545 nan 8.280 nan 0.000 0.491 206 I N 1.851 122.381 120.570 -0.067 0.000 3.419 206 I HA 0.049 4.218 4.170 -0.001 0.000 0.286 206 I C 0.354 176.471 176.117 0.001 0.000 1.268 206 I CA 0.519 61.791 61.300 -0.048 0.000 1.414 206 I CB 0.274 38.192 38.000 -0.136 0.000 1.074 206 I HN 0.328 nan 8.210 nan 0.000 0.457 207 L N 1.019 122.308 121.223 0.110 0.000 2.616 207 L HA 0.314 4.653 4.340 -0.001 0.000 0.229 207 L C -0.152 176.624 176.870 -0.156 0.000 1.110 207 L CA -0.209 54.597 54.840 -0.057 0.000 0.884 207 L CB -0.268 41.781 42.059 -0.017 0.000 1.115 207 L HN 0.542 nan 8.230 nan 0.000 0.481 208 H N -4.790 114.220 119.070 -0.100 0.000 2.969 208 H HA 0.318 4.874 4.556 -0.001 0.000 0.304 208 H C -0.823 174.391 175.328 -0.190 0.000 1.400 208 H CA -1.131 54.762 56.048 -0.259 0.000 1.182 208 H CB 0.115 29.739 29.762 -0.230 0.000 1.865 208 H HN -0.105 nan 8.280 nan 0.000 0.512 209 H N 1.364 120.575 119.070 0.235 0.000 2.803 209 H HA 0.306 4.861 4.556 -0.001 0.000 0.330 209 H C 0.023 175.460 175.328 0.181 0.000 1.057 209 H CA 0.145 56.292 56.048 0.165 0.000 1.458 209 H CB 0.639 30.453 29.762 0.087 0.000 1.470 209 H HN 0.506 nan 8.280 nan 0.000 0.560 210 E N 1.580 121.955 120.200 0.291 0.000 2.264 210 E HA 0.144 4.493 4.350 -0.001 0.000 0.260 210 E C -0.039 176.645 176.600 0.140 0.000 0.961 210 E CA -0.852 55.676 56.400 0.214 0.000 0.834 210 E CB 2.153 32.006 29.700 0.255 0.000 1.230 210 E HN 0.657 nan 8.360 nan 0.000 0.412 211 E N 0.627 120.886 120.200 0.098 0.000 2.115 211 E HA 0.255 4.604 4.350 -0.001 0.000 0.282 211 E C -1.107 175.537 176.600 0.074 0.000 0.987 211 E CA -0.242 56.197 56.400 0.065 0.000 0.797 211 E CB 0.592 30.311 29.700 0.031 0.000 1.086 211 E HN 0.151 nan 8.360 nan 0.000 0.397 212 T N 4.486 119.082 114.554 0.069 0.000 3.060 212 T HA 0.154 4.504 4.350 -0.001 0.000 0.367 212 T C -0.317 174.414 174.700 0.052 0.000 1.229 212 T CA -0.676 61.466 62.100 0.069 0.000 1.104 212 T CB 0.671 69.586 68.868 0.078 0.000 1.083 212 T HN 0.578 nan 8.240 nan 0.000 0.524 213 T N 0.407 114.989 114.554 0.046 0.000 2.901 213 T HA 0.504 4.854 4.350 -0.001 0.000 0.301 213 T C 1.805 176.528 174.700 0.037 0.000 1.012 213 T CA -0.302 61.820 62.100 0.036 0.000 1.135 213 T CB 1.218 70.105 68.868 0.032 0.000 0.936 213 T HN 0.432 nan 8.240 nan 0.000 0.539 214 A N 3.086 125.924 122.820 0.029 0.000 1.881 214 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 214 A C 2.276 179.878 177.584 0.030 0.000 1.215 214 A CA 1.969 54.021 52.037 0.026 0.000 0.648 214 A CB -0.836 18.174 19.000 0.018 0.000 0.832 214 A HN 1.010 nan 8.150 nan 0.000 0.455 215 E N 0.092 120.310 120.200 0.030 0.000 2.482 215 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 215 E C 1.550 178.179 176.600 0.049 0.000 1.047 215 E CA 1.174 57.596 56.400 0.036 0.000 0.869 215 E CB -0.362 29.356 29.700 0.030 0.000 0.836 215 E HN 0.857 nan 8.360 nan 0.000 0.520 216 E N 1.753 121.983 120.200 0.051 0.000 2.170 216 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 216 E C 2.254 178.901 176.600 0.078 0.000 0.981 216 E CA 0.620 57.057 56.400 0.061 0.000 0.830 216 E CB 0.041 29.776 29.700 0.057 0.000 0.775 216 E HN 0.353 nan 8.360 nan 0.000 0.470 217 R N 0.026 120.571 120.500 0.075 0.000 2.115 217 R HA -0.046 4.293 4.340 -0.001 0.000 0.226 217 R C 2.174 178.544 176.300 0.117 0.000 1.100 217 R CA 0.941 57.095 56.100 0.090 0.000 0.980 217 R CB -0.172 30.169 30.300 0.068 0.000 0.875 217 R HN 0.071 nan 8.270 nan 0.000 0.445 218 Q N 1.129 120.987 119.800 0.098 0.000 2.062 218 Q HA -0.014 4.325 4.340 -0.001 0.000 0.196 218 Q C 1.654 177.765 176.000 0.185 0.000 0.967 218 Q CA 1.562 57.443 55.803 0.130 0.000 0.832 218 Q CB -0.375 28.408 28.738 0.075 0.000 0.899 218 Q HN 0.583 nan 8.270 nan 0.000 0.442 219 N N 0.086 118.863 118.700 0.127 0.000 2.061 219 N HA -0.173 4.566 4.740 -0.001 0.000 0.193 219 N C 1.880 177.461 175.510 0.119 0.000 1.030 219 N CA 1.316 54.434 53.050 0.113 0.000 0.856 219 N CB -0.107 38.428 38.487 0.080 0.000 1.023 219 N HN 0.070 nan 8.380 nan 0.000 0.424 220 S N 0.375 116.147 115.700 0.120 0.000 2.370 220 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 220 S C 1.692 176.357 174.600 0.108 0.000 1.033 220 S CA 1.057 59.320 58.200 0.105 0.000 1.011 220 S CB -0.402 62.867 63.200 0.114 0.000 0.852 220 S HN 0.381 nan 8.310 nan 0.000 0.457 221 F N 1.950 121.919 119.950 0.031 0.000 2.113 221 F HA -0.084 4.442 4.527 -0.001 0.000 0.297 221 F C 2.416 178.227 175.800 0.019 0.000 1.103 221 F CA 1.900 59.911 58.000 0.018 0.000 1.248 221 F CB -0.550 38.465 39.000 0.026 0.000 0.999 221 F HN 0.287 nan 8.300 nan 0.000 0.475 222 Q N 0.161 120.068 119.800 0.179 0.000 2.124 222 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 222 Q C 1.933 177.921 176.000 -0.021 0.000 0.977 222 Q CA 1.913 57.792 55.803 0.128 0.000 0.850 222 Q CB -0.578 28.300 28.738 0.233 0.000 0.901 222 Q HN 0.621 nan 8.270 nan 0.000 0.429 223 N N 0.613 119.306 118.700 -0.011 0.000 2.084 223 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 223 N C 1.906 177.352 175.510 -0.107 0.000 1.030 223 N CA 1.068 54.100 53.050 -0.030 0.000 0.849 223 N CB -0.125 38.364 38.487 0.003 0.000 1.012 223 N HN 0.232 nan 8.380 nan 0.000 0.423 224 M N 0.384 119.882 119.600 -0.170 0.000 2.108 224 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 224 M C 1.645 177.751 176.300 -0.324 0.000 1.066 224 M CA 1.450 56.614 55.300 -0.225 0.000 1.107 224 M CB 0.011 32.456 32.600 -0.260 0.000 1.356 224 M HN 0.135 nan 8.290 nan 0.000 0.406 225 M N 0.585 119.897 119.600 -0.480 0.000 2.159 225 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 225 M C 1.942 178.006 176.300 -0.393 0.000 1.063 225 M CA 1.714 56.669 55.300 -0.575 0.000 1.110 225 M CB -1.192 30.884 32.600 -0.873 0.000 1.374 225 M HN 0.300 nan 8.290 nan 0.000 0.411 226 K N 0.146 120.416 120.400 -0.216 0.000 2.026 226 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 226 K C 1.992 178.518 176.600 -0.124 0.000 1.048 226 K CA 1.256 57.481 56.287 -0.102 0.000 0.929 226 K CB -0.276 32.222 32.500 -0.003 0.000 0.713 226 K HN 0.269 nan 8.250 nan 0.000 0.439 227 I N 1.029 121.527 120.570 -0.121 0.000 2.163 227 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 227 I C 2.537 178.573 176.117 -0.136 0.000 1.085 227 I CA 1.303 62.541 61.300 -0.103 0.000 1.347 227 I CB -0.449 37.498 38.000 -0.089 0.000 1.044 227 I HN 0.179 nan 8.210 nan 0.000 0.408 228 A N 0.877 123.582 122.820 -0.191 0.000 1.877 228 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 228 A C 2.315 179.762 177.584 -0.230 0.000 1.186 228 A CA 1.498 53.414 52.037 -0.202 0.000 0.620 228 A CB -0.859 17.993 19.000 -0.247 0.000 0.822 228 A HN 0.372 nan 8.150 nan 0.000 0.443 229 L N -0.693 120.333 121.223 -0.329 0.000 1.994 229 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 229 L C 2.740 179.442 176.870 -0.280 0.000 1.071 229 L CA 1.352 55.901 54.840 -0.485 0.000 0.745 229 L CB -0.556 40.967 42.059 -0.893 0.000 0.892 229 L HN 0.334 nan 8.230 nan 0.000 0.431 230 E N 0.240 120.362 120.200 -0.130 0.000 2.077 230 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 230 E C 2.276 178.867 176.600 -0.015 0.000 0.989 230 E CA 1.425 57.830 56.400 0.009 0.000 0.800 230 E CB -0.341 29.375 29.700 0.026 0.000 0.746 230 E HN 0.474 nan 8.360 nan 0.000 0.452 231 A N 1.623 124.409 122.820 -0.056 0.000 1.908 231 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 231 A C 2.458 180.017 177.584 -0.041 0.000 1.181 231 A CA 2.197 54.203 52.037 -0.052 0.000 0.627 231 A CB -0.642 18.315 19.000 -0.071 0.000 0.818 231 A HN 0.274 nan 8.150 nan 0.000 0.445 232 A N 0.055 122.840 122.820 -0.058 0.000 1.908 232 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 232 A C 2.036 179.624 177.584 0.007 0.000 1.181 232 A CA 1.731 53.746 52.037 -0.036 0.000 0.627 232 A CB -0.518 18.439 19.000 -0.071 0.000 0.818 232 A HN 0.425 nan 8.150 nan 0.000 0.445 233 I N -0.069 120.521 120.570 0.033 0.000 2.179 233 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 233 I C 2.222 178.363 176.117 0.039 0.000 1.088 233 I CA 1.685 63.027 61.300 0.070 0.000 1.357 233 I CB -1.203 36.871 38.000 0.124 0.000 1.051 233 I HN 0.385 nan 8.210 nan 0.000 0.409 234 K N 0.301 120.714 120.400 0.021 0.000 2.211 234 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 234 K C 1.049 177.651 176.600 0.002 0.000 1.047 234 K CA 0.667 56.958 56.287 0.007 0.000 0.935 234 K CB -0.078 32.416 32.500 -0.009 0.000 0.728 234 K HN 0.237 nan 8.250 nan 0.000 0.452 235 L N 0.000 121.224 121.223 0.002 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.842 54.840 0.004 0.000 0.813 235 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502