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 1eo8_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGPSVKI ScKATGYSFS TYFIEWIRQR PGHGLEWIGE DATA SEQUENCE IPGSDNTNFN EKFKDRATFT ADTPSNTAYM QLTSEDSAVY YcARPTGRLF DATA SEQUENCE SYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 V N 2.705 122.540 119.914 -0.132 0.000 2.540 2 V HA 0.200 4.320 4.120 -0.000 0.000 0.297 2 V C 0.088 176.080 176.094 -0.169 0.000 1.024 2 V CA 0.888 63.022 62.300 -0.277 0.000 1.105 2 V CB 0.876 32.095 31.823 -1.006 0.000 0.938 2 V HN 0.220 nan 8.190 nan 0.000 0.482 3 Q N 4.660 124.435 119.800 -0.041 0.000 2.281 3 Q HA 0.401 4.741 4.340 -0.000 0.000 0.263 3 Q C -2.073 173.957 176.000 0.051 0.000 0.989 3 Q CA -0.815 55.000 55.803 0.020 0.000 0.852 3 Q CB 1.710 30.462 28.738 0.024 0.000 1.337 3 Q HN 0.515 nan 8.270 nan 0.000 0.418 4 L N 3.591 124.856 121.223 0.069 0.000 2.277 4 L HA 0.433 4.772 4.340 -0.000 0.000 0.284 4 L C -0.493 176.403 176.870 0.042 0.000 1.028 4 L CA -0.279 54.593 54.840 0.054 0.000 0.835 4 L CB 1.055 43.140 42.059 0.043 0.000 1.215 4 L HN 0.710 nan 8.230 nan 0.000 0.425 5 Q N 2.491 122.300 119.800 0.015 0.000 2.274 5 Q HA 0.383 4.723 4.340 -0.000 0.000 0.256 5 Q C -0.578 175.430 176.000 0.013 0.000 0.927 5 Q CA 0.025 55.838 55.803 0.017 0.000 0.939 5 Q CB 1.391 30.128 28.738 -0.002 0.000 1.201 5 Q HN 0.461 nan 8.270 nan 0.000 0.426 6 Q N 0.864 120.688 119.800 0.040 0.000 2.226 6 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 6 Q C -0.256 175.773 176.000 0.048 0.000 0.962 6 Q CA -0.778 55.060 55.803 0.058 0.000 0.887 6 Q CB 1.582 30.377 28.738 0.096 0.000 1.282 6 Q HN 0.821 nan 8.270 nan 0.000 0.449 7 S N 0.108 115.843 115.700 0.058 0.000 2.580 7 S HA 0.228 4.698 4.470 -0.000 0.000 0.261 7 S C 0.603 175.221 174.600 0.030 0.000 1.366 7 S CA -0.516 57.709 58.200 0.043 0.000 0.996 7 S CB 0.209 63.444 63.200 0.058 0.000 0.902 7 S HN 0.720 nan 8.310 nan 0.000 0.566 8 G N -0.263 108.544 108.800 0.012 0.000 2.667 8 G HA2 0.488 4.448 3.960 -0.000 0.000 0.250 8 G HA3 0.488 4.448 3.960 -0.000 0.000 0.250 8 G C 0.257 175.152 174.900 -0.007 0.000 1.212 8 G CA -0.435 44.662 45.100 -0.006 0.000 0.874 8 G HN 1.178 nan 8.290 nan 0.000 0.561 9 A N -0.061 122.745 122.820 -0.022 0.000 2.448 9 A HA 0.510 4.830 4.320 -0.000 0.000 0.239 9 A C 0.499 178.066 177.584 -0.028 0.000 1.080 9 A CA 0.087 52.110 52.037 -0.023 0.000 0.779 9 A CB 0.292 19.266 19.000 -0.042 0.000 1.026 9 A HN 0.626 nan 8.150 nan 0.000 0.499 10 E N -0.388 119.801 120.200 -0.018 0.000 2.370 10 E HA 0.641 4.991 4.350 -0.000 0.000 0.259 10 E C -1.258 175.339 176.600 -0.005 0.000 0.947 10 E CA -0.755 55.635 56.400 -0.016 0.000 0.809 10 E CB 1.926 31.614 29.700 -0.020 0.000 1.300 10 E HN 0.484 nan 8.360 nan 0.000 0.419 11 L N 1.765 122.997 121.223 0.014 0.000 2.752 11 L HA 0.293 4.633 4.340 -0.000 0.000 0.257 11 L C -1.957 174.949 176.870 0.060 0.000 0.968 11 L CA -0.251 54.622 54.840 0.055 0.000 0.953 11 L CB 0.998 43.105 42.059 0.080 0.000 1.286 11 L HN 0.462 nan 8.230 nan 0.000 0.443 12 M N 3.770 123.404 119.600 0.057 0.000 2.465 12 M HA 0.483 4.963 4.480 -0.000 0.000 0.316 12 M C -0.007 176.328 176.300 0.058 0.000 1.121 12 M CA -0.581 54.742 55.300 0.040 0.000 0.934 12 M CB 2.426 35.029 32.600 0.006 0.000 1.692 12 M HN 0.428 nan 8.290 nan 0.000 0.444 13 K N 2.036 122.466 120.400 0.050 0.000 2.286 13 K HA 0.226 4.546 4.320 -0.000 0.000 0.256 13 K C -2.318 174.305 176.600 0.039 0.000 0.999 13 K CA -1.257 55.060 56.287 0.050 0.000 0.908 13 K CB -0.264 32.257 32.500 0.035 0.000 0.981 13 K HN 0.284 nan 8.250 nan 0.000 0.500 14 P HA -0.020 nan 4.420 nan 0.000 0.271 14 P C 0.447 177.759 177.300 0.020 0.000 1.220 14 P CA 0.777 63.897 63.100 0.033 0.000 0.768 14 P CB 0.749 32.469 31.700 0.033 0.000 0.848 15 G N 3.790 112.599 108.800 0.015 0.000 2.397 15 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.211 15 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.211 15 G C -2.046 172.852 174.900 -0.003 0.000 1.077 15 G CA -0.182 44.921 45.100 0.006 0.000 0.649 15 G HN 0.474 nan 8.290 nan 0.000 0.511 16 P HA 0.490 nan 4.420 nan 0.000 0.318 16 P C -0.097 177.185 177.300 -0.031 0.000 1.309 16 P CA 0.765 63.855 63.100 -0.017 0.000 0.736 16 P CB 0.823 32.515 31.700 -0.014 0.000 1.440 17 S N -1.953 113.718 115.700 -0.048 0.000 2.568 17 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 17 S C -0.648 173.899 174.600 -0.089 0.000 1.089 17 S CA -0.815 57.338 58.200 -0.077 0.000 0.945 17 S CB 1.420 64.564 63.200 -0.093 0.000 1.077 17 S HN 0.356 nan 8.310 nan 0.000 0.485 18 V N 0.894 120.731 119.914 -0.129 0.000 2.815 18 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 18 V C -1.154 174.830 176.094 -0.184 0.000 1.064 18 V CA -0.824 61.393 62.300 -0.138 0.000 0.952 18 V CB 2.030 33.759 31.823 -0.157 0.000 1.020 18 V HN 1.052 nan 8.190 nan 0.000 0.439 19 K N 5.625 125.935 120.400 -0.149 0.000 2.604 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.247 19 K C -1.323 175.229 176.600 -0.079 0.000 0.956 19 K CA -0.293 55.908 56.287 -0.144 0.000 0.896 19 K CB 1.008 33.440 32.500 -0.114 0.000 1.131 19 K HN 0.629 nan 8.250 nan 0.000 0.440 20 I N 3.225 123.713 120.570 -0.137 0.000 2.440 20 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 20 I C 0.186 176.388 176.117 0.141 0.000 0.995 20 I CA -0.601 60.677 61.300 -0.037 0.000 1.306 20 I CB 1.761 39.678 38.000 -0.138 0.000 1.407 20 I HN 0.755 nan 8.210 nan 0.000 0.501 21 S N 4.619 120.432 115.700 0.189 0.000 2.607 21 S HA 0.687 5.157 4.470 -0.000 0.000 0.303 21 S C -0.784 173.873 174.600 0.096 0.000 1.086 21 S CA -0.743 57.484 58.200 0.044 0.000 0.995 21 S CB 2.056 65.213 63.200 -0.072 0.000 1.084 21 S HN 0.827 nan 8.310 nan 0.000 0.507 22 c N 2.641 121.217 118.600 -0.041 0.000 2.892 22 c HA 0.584 5.154 4.570 -0.000 0.000 0.360 22 c C -0.687 173.331 174.090 -0.120 0.000 1.054 22 c CA -0.560 55.751 56.329 -0.030 0.000 1.326 22 c CB -0.322 42.150 42.510 -0.065 0.000 1.806 22 c HN 1.121 nan 8.230 nan 0.000 0.490 23 K N 4.456 124.781 120.400 -0.125 0.000 2.276 23 K HA 0.672 4.992 4.320 -0.000 0.000 0.285 23 K C 0.122 176.659 176.600 -0.104 0.000 1.062 23 K CA 0.069 56.254 56.287 -0.170 0.000 0.918 23 K CB 0.927 33.339 32.500 -0.147 0.000 1.055 23 K HN 0.871 nan 8.250 nan 0.000 0.477 24 A N 3.363 126.101 122.820 -0.137 0.000 2.301 24 A HA 0.565 4.885 4.320 -0.000 0.000 0.312 24 A C -0.626 176.880 177.584 -0.130 0.000 1.182 24 A CA -0.471 51.565 52.037 -0.002 0.000 0.826 24 A CB 0.904 20.031 19.000 0.211 0.000 1.134 24 A HN 0.827 nan 8.150 nan 0.000 0.501 25 T N -1.579 112.945 114.554 -0.049 0.000 2.932 25 T HA 0.655 5.005 4.350 -0.000 0.000 0.318 25 T C 0.380 175.080 174.700 -0.000 0.000 1.265 25 T CA 0.101 62.149 62.100 -0.086 0.000 1.036 25 T CB 1.207 70.032 68.868 -0.071 0.000 1.209 25 T HN 2.387 nan 8.240 nan 0.000 0.484 26 G N 0.582 109.374 108.800 -0.013 0.000 2.211 26 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.201 26 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.201 26 G C -0.267 174.714 174.900 0.135 0.000 0.997 26 G CA 0.422 45.548 45.100 0.044 0.000 0.652 26 G HN 1.970 nan 8.290 nan 0.000 0.500 27 Y N -0.068 120.228 120.300 -0.007 0.000 2.592 27 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 27 Y C -0.032 175.925 175.900 0.095 0.000 1.136 27 Y CA -0.822 57.306 58.100 0.047 0.000 1.042 27 Y CB 0.630 39.120 38.460 0.052 0.000 1.325 27 Y HN 0.647 nan 8.280 nan 0.000 0.457 28 S N 3.021 118.727 115.700 0.010 0.000 2.457 28 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 28 S C 0.644 175.142 174.600 -0.171 0.000 1.201 28 S CA -0.475 57.671 58.200 -0.090 0.000 1.112 28 S CB -0.187 63.005 63.200 -0.013 0.000 1.018 28 S HN 0.724 nan 8.310 nan 0.000 0.511 29 F N 4.338 123.990 119.950 -0.496 0.000 2.087 29 F HA -0.197 4.330 4.527 0.000 0.000 0.299 29 F C 2.176 177.909 175.800 -0.111 0.000 1.100 29 F CA 2.051 59.812 58.000 -0.398 0.000 1.226 29 F CB -0.841 37.986 39.000 -0.287 0.000 0.983 29 F HN 0.595 nan 8.300 nan 0.000 0.479 30 S N -1.348 114.249 115.700 -0.172 0.000 2.607 30 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 30 S C 1.734 176.161 174.600 -0.289 0.000 0.969 30 S CA 1.028 59.065 58.200 -0.272 0.000 0.927 30 S CB -0.349 62.771 63.200 -0.134 0.000 0.772 30 S HN 0.419 nan 8.310 nan 0.000 0.533 31 T N 0.705 115.084 114.554 -0.292 0.000 3.009 31 T HA 0.197 4.547 4.350 -0.000 0.000 0.258 31 T C -0.213 174.046 174.700 -0.735 0.000 1.063 31 T CA 0.697 62.458 62.100 -0.564 0.000 1.139 31 T CB 0.007 68.367 68.868 -0.846 0.000 0.890 31 T HN 0.394 nan 8.240 nan 0.000 0.471 32 Y N -0.924 119.386 120.300 0.017 0.000 2.536 32 Y HA 0.535 5.085 4.550 -0.000 0.000 0.347 32 Y C -0.416 175.453 175.900 -0.052 0.000 1.000 32 Y CA -1.959 56.152 58.100 0.017 0.000 1.051 32 Y CB 0.966 39.418 38.460 -0.013 0.000 1.259 32 Y HN -0.082 nan 8.280 nan 0.000 0.468 33 F N 2.435 122.432 119.950 0.079 0.000 2.518 33 F HA 0.192 4.719 4.527 -0.000 0.000 0.359 33 F C 0.239 176.008 175.800 -0.052 0.000 1.118 33 F CA 0.326 58.320 58.000 -0.009 0.000 1.287 33 F CB 0.328 39.342 39.000 0.023 0.000 1.132 33 F HN 0.208 nan 8.300 nan 0.000 0.587 34 I N 3.992 124.587 120.570 0.041 0.000 2.330 34 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 34 I C -0.308 175.674 176.117 -0.224 0.000 1.001 34 I CA -0.496 60.733 61.300 -0.117 0.000 1.193 34 I CB 1.153 39.066 38.000 -0.145 0.000 1.345 34 I HN 0.631 nan 8.210 nan 0.000 0.461 35 E N 5.685 125.695 120.200 -0.316 0.000 2.212 35 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 35 E C -1.859 174.342 176.600 -0.665 0.000 0.956 35 E CA -0.802 55.381 56.400 -0.362 0.000 0.825 35 E CB 1.472 31.156 29.700 -0.026 0.000 1.167 35 E HN 0.362 nan 8.360 nan 0.000 0.400 36 W N 2.248 123.212 121.300 -0.559 0.000 2.471 36 W HA 0.479 5.139 4.660 -0.000 0.000 0.318 36 W C -1.101 175.128 176.519 -0.483 0.000 1.034 36 W CA -0.525 56.567 57.345 -0.422 0.000 1.224 36 W CB 1.277 30.566 29.460 -0.284 0.000 1.335 36 W HN 0.386 nan 8.180 nan 0.000 0.452 37 I N 3.755 124.277 120.570 -0.080 0.000 2.647 37 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 37 I C -0.092 176.103 176.117 0.130 0.000 1.078 37 I CA -1.233 60.064 61.300 -0.005 0.000 1.048 37 I CB 1.877 39.896 38.000 0.031 0.000 1.239 37 I HN 0.400 nan 8.210 nan 0.000 0.421 38 R N 3.661 124.178 120.500 0.029 0.000 2.854 38 R HA 0.760 5.100 4.340 -0.000 0.000 0.271 38 R C -1.086 175.208 176.300 -0.010 0.000 0.996 38 R CA -0.938 55.051 56.100 -0.183 0.000 0.961 38 R CB 1.694 31.563 30.300 -0.718 0.000 1.182 38 R HN 0.608 nan 8.270 nan 0.000 0.479 39 Q N 1.609 121.369 119.800 -0.066 0.000 2.394 39 Q HA 0.289 4.629 4.340 -0.000 0.000 0.261 39 Q C -1.120 174.891 176.000 0.018 0.000 1.023 39 Q CA -0.558 55.292 55.803 0.079 0.000 0.720 39 Q CB 1.481 30.363 28.738 0.240 0.000 1.241 39 Q HN 0.440 nan 8.270 nan 0.000 0.483 40 R N 4.044 124.583 120.500 0.065 0.000 2.265 40 R HA 0.315 4.655 4.340 -0.000 0.000 0.314 40 R C -2.242 174.226 176.300 0.281 0.000 1.053 40 R CA -1.832 54.342 56.100 0.124 0.000 0.931 40 R CB 0.851 31.151 30.300 -0.001 0.000 1.024 40 R HN 0.469 nan 8.270 nan 0.000 0.457 41 P HA -0.107 nan 4.420 nan 0.000 0.255 41 P C 0.026 177.387 177.300 0.101 0.000 1.161 41 P CA 0.752 63.945 63.100 0.155 0.000 0.768 41 P CB 0.178 31.957 31.700 0.131 0.000 0.746 42 G N 3.123 111.938 108.800 0.025 0.000 2.353 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.294 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.294 42 G C 0.163 174.872 174.900 -0.318 0.000 1.077 42 G CA 0.310 45.340 45.100 -0.117 0.000 1.098 42 G HN 0.772 nan 8.290 nan 0.000 0.511 43 H N -1.632 117.474 119.070 0.060 0.000 3.840 43 H HA 0.428 4.984 4.556 -0.000 0.000 0.253 43 H C 1.541 176.914 175.328 0.076 0.000 1.059 43 H CA 0.958 57.047 56.048 0.067 0.000 1.141 43 H CB 0.812 30.619 29.762 0.074 0.000 1.385 43 H HN 1.675 nan 8.280 nan 0.000 0.744 44 G N 0.854 109.764 108.800 0.183 0.000 2.482 44 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 44 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 44 G C -1.171 173.833 174.900 0.172 0.000 1.271 44 G CA -0.420 44.768 45.100 0.146 0.000 0.944 44 G HN 0.126 nan 8.290 nan 0.000 0.568 45 L N 0.762 122.091 121.223 0.178 0.000 2.322 45 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 45 L C 0.157 177.169 176.870 0.236 0.000 1.014 45 L CA -0.515 54.460 54.840 0.226 0.000 0.815 45 L CB 1.950 44.170 42.059 0.268 0.000 1.247 45 L HN 0.720 nan 8.230 nan 0.000 0.421 46 E N 2.589 122.925 120.200 0.227 0.000 2.145 46 E HA 0.126 4.476 4.350 -0.000 0.000 0.262 46 E C -1.397 175.362 176.600 0.266 0.000 0.883 46 E CA -0.814 55.742 56.400 0.259 0.000 0.748 46 E CB 0.986 30.836 29.700 0.250 0.000 1.140 46 E HN 0.464 nan 8.360 nan 0.000 0.417 47 W N 6.537 127.933 121.300 0.161 0.000 2.469 47 W HA 0.108 4.768 4.660 -0.000 0.000 0.321 47 W C 0.271 176.874 176.519 0.141 0.000 1.415 47 W CA 0.101 57.520 57.345 0.123 0.000 1.308 47 W CB 0.305 29.833 29.460 0.113 0.000 1.368 47 W HN 0.683 nan 8.180 nan 0.000 0.546 48 I N 4.206 124.503 120.570 -0.454 0.000 2.364 48 I HA 0.232 4.402 4.170 -0.000 0.000 0.241 48 I C 1.605 177.448 176.117 -0.456 0.000 1.082 48 I CA 1.226 62.221 61.300 -0.508 0.000 1.401 48 I CB -0.516 37.177 38.000 -0.512 0.000 1.126 48 I HN 0.527 nan 8.210 nan 0.000 0.429 49 G N 0.184 108.359 108.800 -1.041 0.000 2.348 49 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 49 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 49 G C -1.843 172.260 174.900 -1.328 0.000 1.258 49 G CA -0.390 44.021 45.100 -1.150 0.000 0.868 49 G HN 0.298 nan 8.290 nan 0.000 0.488 50 E N -1.588 118.071 120.200 -0.903 0.000 2.396 50 E HA 0.712 5.062 4.350 -0.000 0.000 0.280 50 E C -1.178 175.405 176.600 -0.028 0.000 1.065 50 E CA -0.952 55.226 56.400 -0.371 0.000 0.831 50 E CB 1.973 31.763 29.700 0.149 0.000 1.272 50 E HN 0.834 nan 8.360 nan 0.000 0.443 51 I N -0.354 120.294 120.570 0.130 0.000 3.939 51 I HA 0.609 4.779 4.170 -0.000 0.000 0.268 51 I C -2.738 173.180 176.117 -0.333 0.000 1.087 51 I CA -2.280 59.072 61.300 0.087 0.000 1.350 51 I CB 2.844 40.911 38.000 0.112 0.000 1.285 51 I HN 0.486 nan 8.210 nan 0.000 0.417 52 P HA 0.429 nan 4.420 nan 0.000 0.323 52 P C -0.876 176.271 177.300 -0.254 0.000 1.596 52 P CA 0.065 62.929 63.100 -0.393 0.000 1.278 52 P CB 2.297 33.424 31.700 -0.954 0.000 1.544 53 G N 2.024 110.761 108.800 -0.105 0.000 2.195 53 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 53 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 53 G C 0.698 175.557 174.900 -0.068 0.000 0.984 53 G CA 0.854 45.914 45.100 -0.067 0.000 0.633 53 G HN 0.649 nan 8.290 nan 0.000 0.525 54 S N -0.940 114.704 115.700 -0.094 0.000 2.692 54 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 54 S C 0.539 175.122 174.600 -0.029 0.000 1.080 54 S CA 1.172 59.335 58.200 -0.063 0.000 1.058 54 S CB 0.533 63.677 63.200 -0.094 0.000 0.982 54 S HN 0.757 nan 8.310 nan 0.000 0.534 55 D N 1.931 122.300 120.400 -0.052 0.000 2.837 55 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 55 D C -0.925 175.425 176.300 0.083 0.000 1.152 55 D CA 0.842 54.855 54.000 0.022 0.000 0.736 55 D CB -2.419 38.422 40.800 0.067 0.000 1.084 55 D HN 0.728 nan 8.370 nan 0.000 0.429 56 N N 1.033 119.767 118.700 0.058 0.000 2.406 56 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 56 N C -0.001 175.705 175.510 0.327 0.000 1.203 56 N CA 0.209 53.374 53.050 0.192 0.000 0.945 56 N CB 0.526 39.177 38.487 0.273 0.000 1.165 56 N HN 0.205 nan 8.380 nan 0.000 0.485 57 T N -0.345 114.420 114.554 0.352 0.000 2.824 57 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 57 T C -0.436 174.594 174.700 0.550 0.000 0.995 57 T CA -1.079 61.327 62.100 0.510 0.000 1.009 57 T CB 1.301 70.578 68.868 0.682 0.000 0.955 57 T HN 0.219 nan 8.240 nan 0.000 0.452 58 N N 2.084 121.140 118.700 0.593 0.000 2.448 58 N HA 0.479 5.219 4.740 -0.000 0.000 0.279 58 N C -1.439 174.536 175.510 0.776 0.000 1.025 58 N CA -0.576 52.820 53.050 0.577 0.000 0.898 58 N CB 1.043 39.771 38.487 0.403 0.000 1.303 58 N HN 0.462 nan 8.380 nan 0.000 0.495 59 F N 0.462 120.631 119.950 0.364 0.000 2.403 59 F HA 0.368 4.895 4.527 -0.000 0.000 0.326 59 F C 1.152 177.204 175.800 0.420 0.000 1.081 59 F CA -1.333 56.908 58.000 0.402 0.000 1.041 59 F CB 0.595 39.792 39.000 0.328 0.000 1.234 59 F HN 0.269 nan 8.300 nan 0.000 0.503 60 N N 1.680 120.762 118.700 0.637 0.000 2.444 60 N HA 0.045 4.785 4.740 -0.000 0.000 0.271 60 N C 0.915 176.691 175.510 0.445 0.000 1.069 60 N CA 0.011 53.409 53.050 0.580 0.000 0.965 60 N CB 0.696 39.586 38.487 0.670 0.000 1.092 60 N HN 0.412 nan 8.380 nan 0.000 0.476 61 E N 3.079 123.458 120.200 0.298 0.000 2.136 61 E HA -0.320 4.030 4.350 -0.000 0.000 0.208 61 E C 1.085 177.750 176.600 0.108 0.000 1.035 61 E CA 1.449 57.960 56.400 0.185 0.000 0.838 61 E CB -0.151 29.617 29.700 0.113 0.000 0.748 61 E HN 0.741 nan 8.360 nan 0.000 0.459 62 K N -0.372 120.030 120.400 0.002 0.000 2.286 62 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 62 K C 1.144 177.455 176.600 -0.483 0.000 1.045 62 K CA 1.146 57.253 56.287 -0.300 0.000 0.935 62 K CB -0.069 32.119 32.500 -0.520 0.000 0.737 62 K HN 0.082 nan 8.250 nan 0.000 0.460 63 F N 0.415 120.445 119.950 0.134 0.000 2.682 63 F HA 0.292 4.819 4.527 0.000 0.000 0.308 63 F C 0.204 176.099 175.800 0.160 0.000 1.093 63 F CA -0.613 57.440 58.000 0.089 0.000 1.244 63 F CB 0.388 39.402 39.000 0.023 0.000 1.052 63 F HN -0.289 nan 8.300 nan 0.000 0.573 64 K N 1.523 122.154 120.400 0.385 0.000 2.485 64 K HA -0.066 4.254 4.320 -0.000 0.000 0.277 64 K C 0.212 176.952 176.600 0.234 0.000 0.990 64 K CA 0.541 57.081 56.287 0.421 0.000 0.994 64 K CB 0.025 32.650 32.500 0.208 0.000 0.906 64 K HN 0.117 nan 8.250 nan 0.000 0.488 65 D N 2.416 122.946 120.400 0.216 0.000 2.886 65 D HA -0.254 4.386 4.640 -0.000 0.000 0.221 65 D C 0.344 176.693 176.300 0.082 0.000 1.227 65 D CA 0.696 54.759 54.000 0.105 0.000 0.746 65 D CB 0.001 40.823 40.800 0.036 0.000 0.935 65 D HN 0.534 nan 8.370 nan 0.000 0.399 66 R N -0.940 119.608 120.500 0.080 0.000 3.218 66 R HA 0.104 4.444 4.340 -0.000 0.000 0.043 66 R C -0.371 175.902 176.300 -0.046 0.000 0.800 66 R CA 0.721 56.843 56.100 0.037 0.000 2.748 66 R CB -0.148 30.209 30.300 0.095 0.000 1.285 66 R HN 0.169 nan 8.270 nan 0.000 0.496 67 A N 1.433 124.203 122.820 -0.082 0.000 2.306 67 A HA 0.685 5.005 4.320 -0.000 0.000 0.314 67 A C -0.685 176.567 177.584 -0.554 0.000 1.164 67 A CA 0.163 51.925 52.037 -0.458 0.000 0.822 67 A CB 1.061 19.658 19.000 -0.672 0.000 1.130 67 A HN 0.104 nan 8.150 nan 0.000 0.496 68 T N 2.699 116.802 114.554 -0.752 0.000 2.965 68 T HA 0.508 4.858 4.350 -0.000 0.000 0.306 68 T C -1.217 173.130 174.700 -0.588 0.000 0.991 68 T CA 0.006 61.821 62.100 -0.476 0.000 1.001 68 T CB -0.003 68.737 68.868 -0.213 0.000 0.984 68 T HN 0.347 nan 8.240 nan 0.000 0.446 69 F N 2.907 122.803 119.950 -0.090 0.000 2.420 69 F HA 0.659 5.186 4.527 -0.000 0.000 0.342 69 F C 1.165 177.018 175.800 0.089 0.000 1.113 69 F CA -0.781 57.187 58.000 -0.053 0.000 1.059 69 F CB 1.476 40.458 39.000 -0.031 0.000 1.128 69 F HN 0.490 nan 8.300 nan 0.000 0.475 70 T N -0.185 114.556 114.554 0.312 0.000 2.883 70 T HA 0.938 5.288 4.350 -0.000 0.000 0.296 70 T C -1.141 173.778 174.700 0.365 0.000 1.117 70 T CA -1.061 61.200 62.100 0.267 0.000 1.006 70 T CB 2.008 70.976 68.868 0.166 0.000 1.191 70 T HN 0.967 nan 8.240 nan 0.000 0.508 71 A N 1.188 124.206 122.820 0.330 0.000 2.491 71 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 71 A C -1.403 176.403 177.584 0.370 0.000 1.047 71 A CA -0.752 51.537 52.037 0.419 0.000 0.735 71 A CB 1.447 20.683 19.000 0.394 0.000 1.281 71 A HN 0.937 nan 8.150 nan 0.000 0.398 72 D N 2.756 123.364 120.400 0.347 0.000 2.317 72 D HA 0.317 4.957 4.640 -0.000 0.000 0.234 72 D C 0.754 177.123 176.300 0.116 0.000 1.112 72 D CA 0.106 54.231 54.000 0.208 0.000 0.840 72 D CB 1.434 42.345 40.800 0.185 0.000 1.078 72 D HN 0.447 nan 8.370 nan 0.000 0.486 73 T N 4.015 118.667 114.554 0.163 0.000 2.668 73 T HA -0.027 4.323 4.350 -0.000 0.000 0.262 73 T C -0.913 173.775 174.700 -0.019 0.000 1.045 73 T CA 0.834 63.020 62.100 0.143 0.000 1.152 73 T CB -0.716 68.242 68.868 0.150 0.000 0.864 73 T HN 0.517 nan 8.240 nan 0.000 0.419 74 P HA -0.131 nan 4.420 nan 0.000 0.216 74 P C 1.637 178.882 177.300 -0.092 0.000 1.154 74 P CA 1.711 64.787 63.100 -0.041 0.000 0.865 74 P CB -0.250 31.440 31.700 -0.017 0.000 0.789 75 S N -2.549 113.083 115.700 -0.112 0.000 2.558 75 S HA 0.046 4.515 4.470 -0.000 0.000 0.217 75 S C 0.941 175.353 174.600 -0.313 0.000 0.975 75 S CA -0.004 58.105 58.200 -0.153 0.000 0.912 75 S CB -1.011 62.140 63.200 -0.081 0.000 0.776 75 S HN -0.009 nan 8.310 nan 0.000 0.526 76 N N 1.331 119.732 118.700 -0.500 0.000 2.747 76 N HA -0.112 4.628 4.740 -0.000 0.000 0.249 76 N C -1.097 173.655 175.510 -1.262 0.000 1.107 76 N CA 1.437 53.862 53.050 -1.042 0.000 0.707 76 N CB -1.905 36.212 38.487 -0.617 0.000 1.054 76 N HN 0.645 nan 8.380 nan 0.000 0.555 77 T N -0.472 113.570 114.554 -0.852 0.000 2.807 77 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 77 T C 0.343 174.888 174.700 -0.259 0.000 0.993 77 T CA -0.331 61.438 62.100 -0.552 0.000 0.970 77 T CB 2.338 70.931 68.868 -0.459 0.000 0.950 77 T HN 0.332 nan 8.240 nan 0.000 0.441 78 A N 2.792 125.598 122.820 -0.023 0.000 2.294 78 A HA 0.877 5.197 4.320 -0.000 0.000 0.330 78 A C -1.419 176.240 177.584 0.124 0.000 1.133 78 A CA -0.691 51.538 52.037 0.321 0.000 0.836 78 A CB 0.695 19.975 19.000 0.466 0.000 1.190 78 A HN 0.825 nan 8.150 nan 0.000 0.492 79 Y N -0.485 120.050 120.300 0.392 0.000 2.581 79 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 79 Y C -0.116 175.744 175.900 -0.065 0.000 1.036 79 Y CA -0.655 57.562 58.100 0.193 0.000 1.042 79 Y CB 2.389 40.882 38.460 0.055 0.000 1.289 79 Y HN 0.691 nan 8.280 nan 0.000 0.471 80 M N 2.870 122.279 119.600 -0.319 0.000 2.327 80 M HA 0.413 4.893 4.480 -0.000 0.000 0.298 80 M C -1.829 174.149 176.300 -0.537 0.000 1.065 80 M CA -0.394 54.451 55.300 -0.759 0.000 0.916 80 M CB 2.198 33.742 32.600 -1.761 0.000 1.630 80 M HN 0.895 nan 8.290 nan 0.000 0.442 81 Q N 4.316 123.821 119.800 -0.491 0.000 2.387 81 Q HA 0.884 5.224 4.340 -0.000 0.000 0.273 81 Q C -2.157 173.605 176.000 -0.396 0.000 1.089 81 Q CA -0.717 54.865 55.803 -0.368 0.000 0.824 81 Q CB 2.627 31.212 28.738 -0.255 0.000 1.367 81 Q HN 0.874 nan 8.270 nan 0.000 0.443 82 L N 0.821 122.049 121.223 0.007 0.000 2.789 82 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 82 L C -1.007 175.884 176.870 0.036 0.000 0.966 82 L CA -0.659 54.196 54.840 0.025 0.000 0.916 82 L CB 2.606 44.677 42.059 0.021 0.000 1.475 82 L HN 0.908 nan 8.230 nan 0.000 0.418 83 T N -3.674 110.911 114.554 0.051 0.000 2.907 83 T HA 0.326 4.676 4.350 -0.000 0.000 0.290 83 T C 0.853 175.593 174.700 0.068 0.000 1.066 83 T CA -0.021 62.110 62.100 0.051 0.000 1.012 83 T CB 1.663 70.559 68.868 0.046 0.000 1.184 83 T HN 0.655 nan 8.240 nan 0.000 0.522 84 S N -0.152 115.589 115.700 0.069 0.000 2.442 84 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 84 S C 1.339 175.990 174.600 0.085 0.000 1.007 84 S CA 0.681 58.933 58.200 0.085 0.000 0.965 84 S CB -0.650 62.600 63.200 0.083 0.000 0.773 84 S HN 0.693 nan 8.310 nan 0.000 0.504 85 E N 1.720 121.962 120.200 0.070 0.000 2.409 85 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 85 E C 0.507 177.148 176.600 0.068 0.000 1.024 85 E CA 0.688 57.120 56.400 0.052 0.000 0.861 85 E CB -0.343 29.378 29.700 0.034 0.000 0.788 85 E HN 0.668 nan 8.360 nan 0.000 0.521 86 D N -0.013 120.453 120.400 0.109 0.000 2.340 86 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 86 D C -0.161 176.261 176.300 0.204 0.000 1.081 86 D CA 0.080 54.185 54.000 0.176 0.000 0.842 86 D CB 0.312 41.218 40.800 0.176 0.000 0.934 86 D HN -0.165 nan 8.370 nan 0.000 0.511 87 S N 0.668 116.452 115.700 0.140 0.000 2.505 87 S HA 0.616 5.086 4.470 -0.000 0.000 0.276 87 S C 0.280 174.935 174.600 0.093 0.000 1.274 87 S CA -0.308 57.975 58.200 0.138 0.000 1.053 87 S CB 1.303 64.578 63.200 0.125 0.000 0.919 87 S HN 0.379 nan 8.310 nan 0.000 0.490 88 A N 3.020 125.884 122.820 0.074 0.000 2.375 88 A HA 0.562 4.882 4.320 -0.000 0.000 0.299 88 A C -1.676 175.844 177.584 -0.107 0.000 1.044 88 A CA -0.681 51.316 52.037 -0.068 0.000 0.585 88 A CB 0.406 19.260 19.000 -0.245 0.000 1.438 88 A HN 0.529 nan 8.150 nan 0.000 0.574 89 V N 0.939 120.718 119.914 -0.224 0.000 2.370 89 V HA 0.505 4.625 4.120 -0.000 0.000 0.279 89 V C -1.362 174.439 176.094 -0.488 0.000 1.029 89 V CA -0.105 62.025 62.300 -0.284 0.000 0.870 89 V CB 0.722 32.342 31.823 -0.337 0.000 0.984 89 V HN 0.624 nan 8.190 nan 0.000 0.451 90 Y N 4.726 124.880 120.300 -0.243 0.000 2.342 90 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 90 Y C -0.203 175.632 175.900 -0.108 0.000 0.965 90 Y CA -0.603 57.440 58.100 -0.094 0.000 1.159 90 Y CB 0.987 39.470 38.460 0.038 0.000 1.157 90 Y HN 0.536 nan 8.280 nan 0.000 0.486 91 Y N 1.834 122.266 120.300 0.220 0.000 2.419 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 91 Y C 0.437 176.266 175.900 -0.120 0.000 1.162 91 Y CA -1.277 56.892 58.100 0.115 0.000 1.174 91 Y CB 1.137 39.723 38.460 0.209 0.000 1.228 91 Y HN 0.666 nan 8.280 nan 0.000 0.473 92 c N 0.381 118.865 118.600 -0.194 0.000 2.470 92 c HA 1.036 5.606 4.570 -0.000 0.000 0.341 92 c C -0.284 173.479 174.090 -0.546 0.000 1.190 92 c CA -0.893 54.972 56.329 -0.775 0.000 1.904 92 c CB 0.582 42.365 42.510 -1.211 0.000 2.354 92 c HN 1.080 nan 8.230 nan 0.000 0.509 93 A N 1.967 124.410 122.820 -0.627 0.000 2.594 93 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 93 A C -0.909 176.478 177.584 -0.328 0.000 1.061 93 A CA -0.457 51.273 52.037 -0.511 0.000 0.689 93 A CB 1.137 19.477 19.000 -1.101 0.000 1.280 93 A HN 0.997 nan 8.150 nan 0.000 0.406 94 R N 3.316 123.713 120.500 -0.171 0.000 2.346 94 R HA 0.390 4.730 4.340 -0.000 0.000 0.309 94 R C -2.176 174.079 176.300 -0.076 0.000 1.119 94 R CA -1.699 54.314 56.100 -0.145 0.000 1.112 94 R CB 0.947 31.068 30.300 -0.297 0.000 1.132 94 R HN 0.546 nan 8.270 nan 0.000 0.538 95 P HA -0.021 nan 4.420 nan 0.000 0.257 95 P C 0.091 177.382 177.300 -0.015 0.000 1.241 95 P CA 0.518 63.624 63.100 0.010 0.000 0.816 95 P CB 0.290 32.013 31.700 0.039 0.000 1.150 96 T N -2.458 112.057 114.554 -0.066 0.000 0.541 96 T HA -0.208 4.142 4.350 -0.000 0.000 0.774 96 T C 1.213 175.926 174.700 0.022 0.000 0.992 96 T CA 0.782 62.830 62.100 -0.087 0.000 4.077 96 T CB -1.983 66.677 68.868 -0.348 0.000 2.303 96 T HN 0.165 nan 8.240 nan 0.000 0.398 97 G N 0.322 109.148 108.800 0.044 0.000 2.887 97 G HA2 0.323 4.283 3.960 -0.000 0.000 0.211 97 G HA3 0.323 4.283 3.960 -0.000 0.000 0.211 97 G C 0.742 175.673 174.900 0.051 0.000 1.152 97 G CA 0.537 45.668 45.100 0.053 0.000 0.769 97 G HN 0.924 nan 8.290 nan 0.000 0.541 98 R N 0.975 121.521 120.500 0.077 0.000 2.358 98 R HA 0.338 4.678 4.340 -0.000 0.000 0.309 98 R C -0.181 176.202 176.300 0.138 0.000 1.026 98 R CA -0.632 55.544 56.100 0.126 0.000 0.909 98 R CB 0.469 30.908 30.300 0.231 0.000 1.153 98 R HN -0.002 nan 8.270 nan 0.000 0.515 99 L N 6.875 128.131 121.223 0.055 0.000 2.752 99 L HA 0.009 4.349 4.340 -0.000 0.000 0.251 99 L C 0.227 177.067 176.870 -0.050 0.000 1.436 99 L CA 0.310 55.160 54.840 0.018 0.000 1.181 99 L CB -0.831 41.231 42.059 0.004 0.000 1.414 99 L HN 0.840 nan 8.230 nan 0.000 0.448 100 F N -0.540 119.353 119.950 -0.095 0.000 2.809 100 F HA -0.343 4.184 4.527 -0.000 0.000 0.225 100 F C 1.701 177.447 175.800 -0.091 0.000 1.041 100 F CA 0.675 58.634 58.000 -0.069 0.000 0.760 100 F CB -1.045 37.920 39.000 -0.058 0.000 0.706 100 F HN 0.382 nan 8.300 nan 0.000 0.689 101 S N -0.784 114.887 115.700 -0.049 0.000 2.549 101 S HA 0.322 4.792 4.470 -0.000 0.000 0.283 101 S C -0.628 173.874 174.600 -0.164 0.000 1.320 101 S CA -0.090 58.110 58.200 -0.001 0.000 1.058 101 S CB 0.255 63.493 63.200 0.064 0.000 0.882 101 S HN 0.200 nan 8.310 nan 0.000 0.498 102 Y N 2.563 122.933 120.300 0.116 0.000 2.361 102 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 102 Y C -0.846 175.175 175.900 0.200 0.000 1.044 102 Y CA -0.792 57.393 58.100 0.141 0.000 1.085 102 Y CB 0.914 39.389 38.460 0.026 0.000 1.194 102 Y HN 0.656 nan 8.280 nan 0.000 0.438 103 W N 1.935 123.253 121.300 0.032 0.000 2.496 103 W HA 0.681 5.340 4.660 -0.000 0.000 0.327 103 W C 0.671 177.227 176.519 0.062 0.000 1.086 103 W CA -1.070 56.274 57.345 -0.002 0.000 1.222 103 W CB 1.287 30.674 29.460 -0.121 0.000 1.304 103 W HN 0.676 nan 8.180 nan 0.000 0.547 104 G N 1.606 110.563 108.800 0.261 0.000 2.651 104 G HA2 0.116 4.076 3.960 -0.000 0.000 0.260 104 G HA3 0.116 4.076 3.960 -0.000 0.000 0.260 104 G C 0.847 175.940 174.900 0.322 0.000 1.216 104 G CA -0.321 44.913 45.100 0.222 0.000 0.913 104 G HN 0.553 nan 8.290 nan 0.000 0.535 105 Q N -0.296 119.640 119.800 0.225 0.000 2.119 105 Q HA 0.180 4.520 4.340 -0.000 0.000 0.201 105 Q C 0.919 177.094 176.000 0.291 0.000 0.972 105 Q CA 1.347 57.287 55.803 0.228 0.000 0.847 105 Q CB -0.389 28.427 28.738 0.131 0.000 0.903 105 Q HN 1.787 nan 8.270 nan 0.000 0.433 106 G N -0.352 108.562 108.800 0.189 0.000 2.465 106 G HA2 0.010 3.970 3.960 -0.000 0.000 0.681 106 G HA3 0.010 3.970 3.960 -0.000 0.000 0.681 106 G C -1.139 173.746 174.900 -0.026 0.000 1.340 106 G CA -0.362 44.699 45.100 -0.067 0.000 0.884 106 G HN 0.126 nan 8.290 nan 0.000 0.650 107 T N 1.563 116.095 114.554 -0.036 0.000 2.847 107 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 107 T C -0.128 174.599 174.700 0.044 0.000 0.998 107 T CA -0.452 61.670 62.100 0.037 0.000 0.967 107 T CB 1.447 70.374 68.868 0.098 0.000 0.954 107 T HN 1.129 nan 8.240 nan 0.000 0.441 108 L N 5.871 127.102 121.223 0.012 0.000 2.385 108 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 108 L C -0.716 176.184 176.870 0.050 0.000 1.106 108 L CA 0.068 54.918 54.840 0.017 0.000 0.856 108 L CB 0.134 42.182 42.059 -0.019 0.000 1.186 108 L HN 0.404 nan 8.230 nan 0.000 0.453 109 V N 4.873 124.860 119.914 0.122 0.000 2.347 109 V HA 0.449 4.569 4.120 -0.000 0.000 0.280 109 V C 0.098 176.252 176.094 0.101 0.000 1.021 109 V CA -0.439 61.926 62.300 0.109 0.000 0.847 109 V CB 1.585 33.492 31.823 0.141 0.000 0.990 109 V HN 0.869 nan 8.190 nan 0.000 0.444 110 T N 4.503 119.092 114.554 0.058 0.000 2.758 110 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 110 T C -0.254 174.509 174.700 0.105 0.000 0.981 110 T CA -0.443 61.699 62.100 0.069 0.000 0.965 110 T CB 1.461 70.324 68.868 -0.008 0.000 0.927 110 T HN 0.273 nan 8.240 nan 0.000 0.448 111 V N 3.510 123.502 119.914 0.130 0.000 2.318 111 V HA 0.701 4.821 4.120 -0.000 0.000 0.271 111 V C 0.168 176.358 176.094 0.159 0.000 1.030 111 V CA -0.163 62.211 62.300 0.123 0.000 0.844 111 V CB 0.698 32.581 31.823 0.101 0.000 1.015 111 V HN 0.999 nan 8.190 nan 0.000 0.460 112 S N 3.350 119.154 115.700 0.174 0.000 2.578 112 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 112 S C 0.634 175.306 174.600 0.121 0.000 1.145 112 S CA 0.288 58.594 58.200 0.176 0.000 0.835 112 S CB 1.872 65.258 63.200 0.310 0.000 1.104 112 S HN 0.796 nan 8.310 nan 0.000 0.458 113 A N 1.620 124.469 122.820 0.048 0.000 2.072 113 A HA 0.644 4.964 4.320 -0.000 0.000 0.216 113 A C 1.237 178.803 177.584 -0.029 0.000 1.156 113 A CA 0.957 53.000 52.037 0.010 0.000 0.701 113 A CB -1.005 17.988 19.000 -0.013 0.000 0.816 113 A HN 1.493 nan 8.150 nan 0.000 0.458 114 A N 0.465 123.213 122.820 -0.121 0.000 2.555 114 A HA 0.324 4.644 4.320 -0.000 0.000 0.233 114 A C 0.595 178.127 177.584 -0.087 0.000 1.060 114 A CA 0.137 51.983 52.037 -0.319 0.000 0.759 114 A CB 0.040 18.397 19.000 -1.072 0.000 0.995 114 A HN 0.461 nan 8.150 nan 0.000 0.506 115 K N 0.773 121.131 120.400 -0.069 0.000 2.098 115 K HA 0.358 4.678 4.320 -0.000 0.000 0.261 115 K C 0.188 176.919 176.600 0.219 0.000 0.987 115 K CA 0.078 56.410 56.287 0.076 0.000 0.916 115 K CB 0.789 33.310 32.500 0.034 0.000 1.039 115 K HN 0.823 nan 8.250 nan 0.000 0.455 116 T N 0.308 115.025 114.554 0.271 0.000 2.832 116 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 116 T C -0.362 174.500 174.700 0.270 0.000 0.968 116 T CA -0.315 61.999 62.100 0.357 0.000 1.107 116 T CB 0.782 69.820 68.868 0.283 0.000 0.916 116 T HN 0.443 nan 8.240 nan 0.000 0.517 117 T N 6.699 121.438 114.554 0.308 0.000 2.841 117 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 117 T C -2.607 172.194 174.700 0.170 0.000 1.000 117 T CA -1.174 61.044 62.100 0.198 0.000 0.977 117 T CB 1.727 70.688 68.868 0.156 0.000 0.979 117 T HN 0.472 nan 8.240 nan 0.000 0.446 118 P HA 0.315 nan 4.420 nan 0.000 0.273 118 P C -2.529 174.769 177.300 -0.003 0.000 1.250 118 P CA -1.364 61.787 63.100 0.085 0.000 0.793 118 P CB -0.003 31.742 31.700 0.075 0.000 1.011 119 P HA 0.248 nan 4.420 nan 0.000 0.285 119 P C -1.060 176.187 177.300 -0.089 0.000 1.280 119 P CA -0.511 62.562 63.100 -0.045 0.000 0.862 119 P CB 1.218 32.830 31.700 -0.148 0.000 1.153 120 S N 0.138 115.751 115.700 -0.146 0.000 2.530 120 S HA 0.389 4.859 4.470 -0.000 0.000 0.322 120 S C -0.344 173.916 174.600 -0.567 0.000 1.085 120 S CA -0.531 57.454 58.200 -0.359 0.000 1.096 120 S CB 0.575 63.558 63.200 -0.361 0.000 0.988 120 S HN 0.163 nan 8.310 nan 0.000 0.466 121 V N 5.187 124.805 119.914 -0.493 0.000 2.370 121 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 121 V C -1.133 174.726 176.094 -0.391 0.000 1.029 121 V CA -0.574 61.511 62.300 -0.358 0.000 0.870 121 V CB 0.324 32.031 31.823 -0.193 0.000 0.984 121 V HN 0.742 nan 8.190 nan 0.000 0.451 122 Y N 5.911 126.230 120.300 0.032 0.000 2.446 122 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 122 Y C -2.146 173.785 175.900 0.052 0.000 1.055 122 Y CA -3.173 54.951 58.100 0.039 0.000 1.101 122 Y CB 1.723 40.211 38.460 0.046 0.000 1.221 122 Y HN 0.408 nan 8.280 nan 0.000 0.460 123 P HA 0.223 nan 4.420 nan 0.000 0.287 123 P C -0.836 176.567 177.300 0.172 0.000 1.281 123 P CA -0.082 63.122 63.100 0.174 0.000 0.781 123 P CB 1.168 32.949 31.700 0.135 0.000 0.903 124 L N 3.259 124.597 121.223 0.192 0.000 2.353 124 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 124 L C 0.601 177.552 176.870 0.135 0.000 1.085 124 L CA -0.434 54.501 54.840 0.159 0.000 0.938 124 L CB 0.605 42.770 42.059 0.177 0.000 1.312 124 L HN 0.406 nan 8.230 nan 0.000 0.429 125 A N 5.341 128.222 122.820 0.101 0.000 2.330 125 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 125 A C -2.301 175.315 177.584 0.053 0.000 1.135 125 A CA -1.140 50.943 52.037 0.077 0.000 0.817 125 A CB 0.831 19.875 19.000 0.074 0.000 1.269 125 A HN 0.435 nan 8.150 nan 0.000 0.469 126 P HA 0.306 nan 4.420 nan 0.000 0.281 126 P C 0.706 178.020 177.300 0.024 0.000 1.249 126 P CA 0.054 63.170 63.100 0.027 0.000 0.810 126 P CB 1.435 33.147 31.700 0.020 0.000 1.008 127 G N 1.074 109.885 108.800 0.019 0.000 2.425 127 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 127 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 127 G C 0.860 175.768 174.900 0.013 0.000 1.201 127 G CA 1.253 46.363 45.100 0.016 0.000 0.799 127 G HN 0.681 nan 8.290 nan 0.000 0.534 128 S N -1.494 114.212 115.700 0.011 0.000 5.659 128 S HA 0.338 4.808 4.470 -0.000 0.000 0.135 128 S C 1.074 175.678 174.600 0.007 0.000 1.128 128 S CA 0.575 58.780 58.200 0.009 0.000 1.392 128 S CB -0.408 62.797 63.200 0.008 0.000 1.926 128 S HN 1.124 nan 8.310 nan 0.000 0.537 129 A N 1.852 124.676 122.820 0.006 0.000 2.569 129 A HA 0.599 4.919 4.320 -0.000 0.000 0.288 129 A C 0.720 178.307 177.584 0.005 0.000 1.326 129 A CA 0.562 52.602 52.037 0.005 0.000 0.978 129 A CB -1.135 17.868 19.000 0.005 0.000 1.054 129 A HN 1.463 nan 8.150 nan 0.000 0.558 130 A N 2.695 125.517 122.820 0.004 0.000 2.812 130 A HA 0.293 4.613 4.320 -0.000 0.000 0.294 130 A C 1.377 178.962 177.584 0.002 0.000 1.014 130 A CA 0.146 52.185 52.037 0.003 0.000 1.024 130 A CB -0.084 18.918 19.000 0.003 0.000 1.162 130 A HN 0.833 nan 8.150 nan 0.000 0.511 131 Q N 0.980 120.781 119.800 0.002 0.000 2.118 131 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 131 Q C 1.387 177.387 176.000 0.001 0.000 0.998 131 Q CA 2.548 58.352 55.803 0.001 0.000 0.872 131 Q CB -0.492 28.247 28.738 0.002 0.000 0.925 131 Q HN 0.669 nan 8.270 nan 0.000 0.414 132 T N -0.308 114.246 114.554 0.001 0.000 3.584 132 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 132 T C 0.344 175.043 174.700 -0.002 0.000 1.103 132 T CA 0.356 62.456 62.100 0.000 0.000 0.977 132 T CB -1.695 67.174 68.868 0.002 0.000 1.044 132 T HN 0.497 nan 8.240 nan 0.000 0.589 133 N N 0.328 119.027 118.700 -0.003 0.000 2.950 133 N HA 0.122 4.862 4.740 -0.000 0.000 0.313 133 N C 0.977 176.482 175.510 -0.007 0.000 1.213 133 N CA -0.151 52.896 53.050 -0.005 0.000 1.184 133 N CB 0.482 38.967 38.487 -0.004 0.000 1.454 133 N HN 0.184 nan 8.380 nan 0.000 0.532 134 S N 1.354 117.048 115.700 -0.009 0.000 2.384 134 S HA 0.258 4.728 4.470 -0.000 0.000 0.217 134 S C 0.332 174.922 174.600 -0.016 0.000 1.041 134 S CA 0.300 58.494 58.200 -0.010 0.000 0.948 134 S CB 0.083 63.278 63.200 -0.009 0.000 0.872 134 S HN 0.513 nan 8.310 nan 0.000 0.512 135 M N 1.220 120.808 119.600 -0.020 0.000 2.386 135 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 135 M C -1.330 174.950 176.300 -0.033 0.000 1.120 135 M CA -0.429 54.853 55.300 -0.031 0.000 0.909 135 M CB 2.436 35.012 32.600 -0.040 0.000 1.661 135 M HN 0.000 nan 8.290 nan 0.000 0.452 136 V N 2.292 122.182 119.914 -0.040 0.000 2.509 136 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 136 V C -0.389 175.663 176.094 -0.069 0.000 1.047 136 V CA 0.265 62.541 62.300 -0.041 0.000 0.952 136 V CB 1.746 33.550 31.823 -0.031 0.000 0.988 136 V HN 0.879 nan 8.190 nan 0.000 0.469 137 T N 8.593 123.113 114.554 -0.057 0.000 2.756 137 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 137 T C -0.313 174.347 174.700 -0.067 0.000 0.985 137 T CA -0.061 61.992 62.100 -0.079 0.000 0.955 137 T CB 0.604 69.454 68.868 -0.030 0.000 0.930 137 T HN 0.491 nan 8.240 nan 0.000 0.451 138 L N 1.982 123.122 121.223 -0.138 0.000 2.271 138 L HA 1.005 5.345 4.340 -0.000 0.000 0.265 138 L C 0.753 177.588 176.870 -0.057 0.000 1.013 138 L CA -0.902 53.894 54.840 -0.074 0.000 0.820 138 L CB 1.782 43.789 42.059 -0.086 0.000 1.352 138 L HN 0.756 nan 8.230 nan 0.000 0.443 139 G N -1.303 107.608 108.800 0.185 0.000 2.600 139 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 139 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 139 G C -2.283 172.929 174.900 0.520 0.000 1.408 139 G CA -0.354 44.993 45.100 0.413 0.000 0.782 139 G HN 0.608 nan 8.290 nan 0.000 0.482 140 c N -0.573 118.294 118.600 0.446 0.000 2.698 140 c HA 0.729 5.299 4.570 -0.000 0.000 0.309 140 c C -0.854 173.356 174.090 0.200 0.000 1.186 140 c CA -0.574 55.894 56.329 0.232 0.000 1.474 140 c CB 1.167 43.685 42.510 0.014 0.000 2.020 140 c HN 0.800 nan 8.230 nan 0.000 0.474 141 L N 4.976 126.311 121.223 0.186 0.000 2.295 141 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 141 L C -0.161 176.784 176.870 0.126 0.000 1.018 141 L CA -0.019 54.941 54.840 0.200 0.000 0.841 141 L CB 1.228 43.453 42.059 0.275 0.000 1.218 141 L HN 0.587 nan 8.230 nan 0.000 0.424 142 V N 3.213 123.194 119.914 0.112 0.000 2.334 142 V HA 0.541 4.661 4.120 -0.000 0.000 0.267 142 V C -0.202 176.002 176.094 0.184 0.000 1.040 142 V CA -0.457 61.887 62.300 0.073 0.000 0.866 142 V CB 0.734 32.577 31.823 0.034 0.000 1.019 142 V HN 0.865 nan 8.190 nan 0.000 0.468 143 K N 4.479 124.947 120.400 0.114 0.000 2.207 143 K HA 0.675 4.995 4.320 -0.000 0.000 0.255 143 K C 0.529 177.200 176.600 0.119 0.000 0.941 143 K CA -0.108 56.268 56.287 0.149 0.000 0.825 143 K CB 1.532 34.158 32.500 0.210 0.000 1.119 143 K HN 1.622 nan 8.250 nan 0.000 0.430 144 G N 3.855 112.697 108.800 0.071 0.000 2.392 144 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 144 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 144 G C -0.969 173.978 174.900 0.079 0.000 1.032 144 G CA 0.793 45.915 45.100 0.036 0.000 1.269 144 G HN 0.642 nan 8.290 nan 0.000 0.511 145 Y N -1.343 118.982 120.300 0.041 0.000 2.545 145 Y HA 0.868 5.418 4.550 0.000 0.000 0.348 145 Y C -0.754 175.259 175.900 0.188 0.000 1.002 145 Y CA -2.945 55.110 58.100 -0.075 0.000 1.039 145 Y CB 1.633 39.816 38.460 -0.462 0.000 1.271 145 Y HN 0.429 nan 8.280 nan 0.000 0.467 146 F N 4.563 124.647 119.950 0.223 0.000 2.588 146 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 146 F C -2.926 173.123 175.800 0.416 0.000 1.134 146 F CA -2.081 56.114 58.000 0.325 0.000 0.961 146 F CB 2.706 41.822 39.000 0.193 0.000 1.239 146 F HN 0.435 nan 8.300 nan 0.000 0.448 147 P HA 0.286 nan 4.420 nan 0.000 0.346 147 P C -1.074 176.185 177.300 -0.067 0.000 1.263 147 P CA -0.271 62.422 63.100 -0.677 0.000 0.777 147 P CB 1.356 32.515 31.700 -0.902 0.000 1.541 148 E N 0.313 120.332 120.200 -0.302 0.000 2.373 148 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 148 E C -1.793 174.743 176.600 -0.106 0.000 1.073 148 E CA -1.102 55.185 56.400 -0.188 0.000 0.894 148 E CB 0.154 29.654 29.700 -0.333 0.000 1.008 148 E HN 0.403 nan 8.360 nan 0.000 0.420 149 P HA 0.429 nan 4.420 nan 0.000 0.310 149 P C -1.072 176.170 177.300 -0.097 0.000 1.292 149 P CA -0.616 62.438 63.100 -0.077 0.000 0.861 149 P CB 1.823 33.476 31.700 -0.077 0.000 1.337 150 V N -0.938 118.858 119.914 -0.197 0.000 3.102 150 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 150 V C -1.241 174.755 176.094 -0.163 0.000 1.135 150 V CA -0.452 61.682 62.300 -0.276 0.000 1.022 150 V CB 2.123 33.545 31.823 -0.668 0.000 1.056 150 V HN 0.962 nan 8.190 nan 0.000 0.436 151 T N 1.979 116.449 114.554 -0.140 0.000 3.011 151 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 151 T C -0.727 173.906 174.700 -0.111 0.000 0.997 151 T CA -0.098 61.944 62.100 -0.096 0.000 1.007 151 T CB 0.969 69.791 68.868 -0.077 0.000 1.017 151 T HN 1.526 nan 8.240 nan 0.000 0.443 152 V N 1.172 121.027 119.914 -0.098 0.000 2.966 152 V HA 1.002 5.122 4.120 -0.000 0.000 0.317 152 V C -0.480 175.521 176.094 -0.155 0.000 1.070 152 V CA -0.270 61.932 62.300 -0.163 0.000 1.008 152 V CB 1.745 33.463 31.823 -0.175 0.000 1.070 152 V HN 1.160 nan 8.190 nan 0.000 0.457 153 T N 2.243 116.624 114.554 -0.288 0.000 2.840 153 T HA 0.526 4.876 4.350 -0.000 0.000 0.317 153 T C -2.052 172.423 174.700 -0.376 0.000 1.401 153 T CA -0.234 61.759 62.100 -0.179 0.000 1.028 153 T CB 1.470 70.280 68.868 -0.097 0.000 1.317 153 T HN 0.827 nan 8.240 nan 0.000 0.495 154 W N 2.045 123.336 121.300 -0.015 0.000 2.600 154 W HA 0.493 5.153 4.660 -0.000 0.000 0.325 154 W C 0.226 176.739 176.519 -0.011 0.000 1.034 154 W CA -0.496 56.843 57.345 -0.011 0.000 1.226 154 W CB 0.763 30.215 29.460 -0.013 0.000 1.379 154 W HN 0.674 nan 8.180 nan 0.000 0.466 155 N N 2.007 120.821 118.700 0.190 0.000 2.705 155 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 155 N C 0.248 175.796 175.510 0.064 0.000 1.008 155 N CA 1.543 54.660 53.050 0.112 0.000 0.742 155 N CB -1.538 37.023 38.487 0.124 0.000 0.906 155 N HN 0.529 nan 8.380 nan 0.000 0.541 156 S N -2.123 113.592 115.700 0.026 0.000 3.420 156 S HA -0.169 4.301 4.470 -0.000 0.000 0.367 156 S C 1.447 176.057 174.600 0.018 0.000 1.063 156 S CA 2.047 60.251 58.200 0.007 0.000 1.073 156 S CB -1.405 61.795 63.200 0.001 0.000 0.905 156 S HN 1.474 nan 8.310 nan 0.000 0.485 157 G N -1.443 107.379 108.800 0.038 0.000 2.218 157 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 157 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 157 G C 0.876 175.801 174.900 0.042 0.000 0.994 157 G CA 0.605 45.727 45.100 0.036 0.000 0.637 157 G HN 0.658 nan 8.290 nan 0.000 0.505 158 S N 0.128 115.857 115.700 0.049 0.000 2.336 158 S HA 0.138 4.608 4.470 -0.000 0.000 0.214 158 S C 1.295 175.923 174.600 0.048 0.000 1.032 158 S CA 0.751 58.976 58.200 0.042 0.000 1.001 158 S CB -0.233 62.993 63.200 0.045 0.000 0.953 158 S HN 0.390 nan 8.310 nan 0.000 0.430 159 L N 3.379 124.652 121.223 0.082 0.000 2.451 159 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 159 L C 0.561 177.473 176.870 0.071 0.000 1.258 159 L CA -0.245 54.635 54.840 0.066 0.000 1.132 159 L CB -0.417 41.701 42.059 0.099 0.000 1.361 159 L HN 0.303 nan 8.230 nan 0.000 0.438 160 S N -2.415 113.302 115.700 0.028 0.000 2.588 160 S HA 0.225 4.695 4.470 -0.000 0.000 0.245 160 S C 0.792 175.380 174.600 -0.021 0.000 1.021 160 S CA -0.507 57.705 58.200 0.021 0.000 1.006 160 S CB 0.731 63.943 63.200 0.021 0.000 0.830 160 S HN 0.449 nan 8.310 nan 0.000 0.468 161 S N 1.207 116.875 115.700 -0.054 0.000 3.036 161 S HA 0.402 4.872 4.470 -0.000 0.000 0.194 161 S C 1.323 175.836 174.600 -0.145 0.000 0.797 161 S CA 0.174 58.324 58.200 -0.082 0.000 0.822 161 S CB -0.780 62.379 63.200 -0.069 0.000 0.810 161 S HN 0.624 nan 8.310 nan 0.000 0.629 162 G N 2.678 111.367 108.800 -0.184 0.000 3.458 162 G HA2 0.482 4.442 3.960 -0.000 0.000 0.256 162 G HA3 0.482 4.442 3.960 -0.000 0.000 0.256 162 G C -0.554 174.121 174.900 -0.375 0.000 0.938 162 G CA -0.083 44.853 45.100 -0.273 0.000 1.890 162 G HN 0.237 nan 8.290 nan 0.000 0.639 163 V N 0.536 120.231 119.914 -0.366 0.000 2.513 163 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 163 V C -0.644 175.233 176.094 -0.363 0.000 1.035 163 V CA -0.920 61.203 62.300 -0.296 0.000 0.889 163 V CB 1.554 33.333 31.823 -0.073 0.000 0.988 163 V HN 0.591 nan 8.190 nan 0.000 0.440 164 H N 1.457 120.455 119.070 -0.121 0.000 2.887 164 H HA 0.420 4.976 4.556 -0.000 0.000 0.300 164 H C -0.464 174.626 175.328 -0.398 0.000 1.038 164 H CA -0.420 55.437 56.048 -0.319 0.000 1.352 164 H CB 1.291 30.812 29.762 -0.401 0.000 1.473 164 H HN 0.637 nan 8.280 nan 0.000 0.503 165 T N 4.758 119.202 114.554 -0.183 0.000 2.738 165 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 165 T C -0.098 174.482 174.700 -0.199 0.000 0.962 165 T CA -0.490 61.558 62.100 -0.087 0.000 0.972 165 T CB -0.043 68.841 68.868 0.025 0.000 0.928 165 T HN 0.236 nan 8.240 nan 0.000 0.474 166 F N 3.629 123.657 119.950 0.131 0.000 2.375 166 F HA 0.381 4.908 4.527 -0.000 0.000 0.333 166 F C -1.697 174.162 175.800 0.099 0.000 1.104 166 F CA -2.573 55.487 58.000 0.100 0.000 1.149 166 F CB 0.133 39.187 39.000 0.090 0.000 1.190 166 F HN 0.328 nan 8.300 nan 0.000 0.533 167 P HA 0.118 nan 4.420 nan 0.000 0.264 167 P C -0.785 176.645 177.300 0.217 0.000 1.193 167 P CA -0.128 63.089 63.100 0.194 0.000 0.763 167 P CB 0.460 32.259 31.700 0.165 0.000 0.810 168 A N 3.344 126.291 122.820 0.212 0.000 2.406 168 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 168 A C -0.067 177.673 177.584 0.261 0.000 1.082 168 A CA -0.154 52.035 52.037 0.253 0.000 0.786 168 A CB 0.224 19.403 19.000 0.297 0.000 1.029 168 A HN 0.393 nan 8.150 nan 0.000 0.495 169 V N 1.814 121.856 119.914 0.213 0.000 2.581 169 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 169 V C -0.515 175.583 176.094 0.007 0.000 1.041 169 V CA -0.569 61.801 62.300 0.118 0.000 0.907 169 V CB 1.526 33.383 31.823 0.055 0.000 0.994 169 V HN 0.764 nan 8.190 nan 0.000 0.442 170 L N 4.788 125.928 121.223 -0.139 0.000 2.264 170 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 170 L C 0.190 176.915 176.870 -0.241 0.000 1.039 170 L CA 0.537 55.112 54.840 -0.442 0.000 0.829 170 L CB 0.765 42.495 42.059 -0.549 0.000 1.211 170 L HN 0.650 nan 8.230 nan 0.000 0.427 171 Q N 1.478 121.149 119.800 -0.216 0.000 2.179 171 Q HA 0.342 4.682 4.340 -0.000 0.000 0.174 171 Q C -0.067 175.845 176.000 -0.146 0.000 1.044 171 Q CA -0.420 55.304 55.803 -0.131 0.000 1.105 171 Q CB 1.179 29.863 28.738 -0.091 0.000 1.213 171 Q HN 0.658 nan 8.270 nan 0.000 0.574 172 S N 2.832 118.468 115.700 -0.106 0.000 3.364 172 S HA -0.106 4.364 4.470 -0.000 0.000 0.398 172 S C -0.441 174.069 174.600 -0.150 0.000 1.011 172 S CA 0.705 58.840 58.200 -0.107 0.000 1.756 172 S CB -1.229 61.923 63.200 -0.080 0.000 1.100 172 S HN 0.603 nan 8.310 nan 0.000 0.613 173 D N 1.138 121.426 120.400 -0.188 0.000 2.781 173 D HA -0.245 4.395 4.640 -0.000 0.000 0.221 173 D C -0.353 175.782 176.300 -0.274 0.000 1.224 173 D CA 0.865 54.700 54.000 -0.275 0.000 0.625 173 D CB -1.494 39.081 40.800 -0.374 0.000 0.987 173 D HN 0.524 nan 8.370 nan 0.000 0.402 174 L N -0.448 120.656 121.223 -0.198 0.000 2.513 174 L HA 0.409 4.749 4.340 -0.000 0.000 0.261 174 L C -0.721 176.000 176.870 -0.249 0.000 0.945 174 L CA -1.239 53.542 54.840 -0.099 0.000 0.848 174 L CB 1.444 43.460 42.059 -0.073 0.000 1.334 174 L HN -0.060 nan 8.230 nan 0.000 0.407 175 Y N 0.766 120.898 120.300 -0.281 0.000 2.376 175 Y HA 0.581 5.131 4.550 -0.000 0.000 0.325 175 Y C 0.485 176.058 175.900 -0.546 0.000 1.199 175 Y CA -0.095 57.678 58.100 -0.545 0.000 1.206 175 Y CB 2.125 39.928 38.460 -1.095 0.000 1.229 175 Y HN 0.361 nan 8.280 nan 0.000 0.480 176 T N 4.300 118.812 114.554 -0.070 0.000 2.952 176 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 176 T C -1.488 173.323 174.700 0.184 0.000 1.064 176 T CA -0.691 61.455 62.100 0.076 0.000 1.008 176 T CB 1.114 70.022 68.868 0.066 0.000 1.078 176 T HN 0.623 nan 8.240 nan 0.000 0.459 177 L N 1.899 123.281 121.223 0.265 0.000 2.502 177 L HA 0.973 5.313 4.340 -0.000 0.000 0.253 177 L C -1.499 175.514 176.870 0.238 0.000 1.070 177 L CA -0.625 54.374 54.840 0.267 0.000 0.871 177 L CB 2.191 44.443 42.059 0.323 0.000 1.487 177 L HN 0.805 nan 8.230 nan 0.000 0.408 178 S N 0.291 116.153 115.700 0.270 0.000 2.552 178 S HA 0.679 5.149 4.470 -0.000 0.000 0.272 178 S C -1.188 173.639 174.600 0.380 0.000 1.150 178 S CA -0.617 57.755 58.200 0.286 0.000 0.849 178 S CB 1.483 64.839 63.200 0.260 0.000 1.113 178 S HN 0.809 nan 8.310 nan 0.000 0.458 179 S N 0.915 116.837 115.700 0.369 0.000 2.547 179 S HA 0.822 5.292 4.470 -0.000 0.000 0.281 179 S C -0.609 174.280 174.600 0.483 0.000 1.118 179 S CA -0.337 58.104 58.200 0.401 0.000 0.947 179 S CB 1.441 64.857 63.200 0.359 0.000 1.053 179 S HN 1.384 nan 8.310 nan 0.000 0.482 180 S N 2.375 118.275 115.700 0.334 0.000 2.638 180 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 180 S C -0.778 173.681 174.600 -0.236 0.000 1.111 180 S CA -0.721 57.561 58.200 0.137 0.000 1.027 180 S CB 1.647 64.962 63.200 0.191 0.000 1.064 180 S HN 0.775 nan 8.310 nan 0.000 0.525 181 V N 1.355 120.921 119.914 -0.580 0.000 2.733 181 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 181 V C -1.147 174.651 176.094 -0.493 0.000 1.084 181 V CA -0.257 61.526 62.300 -0.863 0.000 0.905 181 V CB 2.432 33.125 31.823 -1.883 0.000 1.010 181 V HN 1.158 nan 8.190 nan 0.000 0.424 182 T N 5.755 120.098 114.554 -0.352 0.000 2.791 182 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 182 T C -0.571 174.021 174.700 -0.179 0.000 0.999 182 T CA -0.449 61.523 62.100 -0.214 0.000 0.952 182 T CB 1.277 70.053 68.868 -0.153 0.000 0.938 182 T HN 0.899 nan 8.240 nan 0.000 0.444 183 V N 1.250 121.080 119.914 -0.140 0.000 2.914 183 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 183 V C -3.082 172.973 176.094 -0.064 0.000 1.084 183 V CA -3.558 58.683 62.300 -0.098 0.000 0.963 183 V CB 1.630 33.400 31.823 -0.088 0.000 1.025 183 V HN 0.427 nan 8.190 nan 0.000 0.432 184 P HA 0.065 nan 4.420 nan 0.000 0.265 184 P C 0.990 178.273 177.300 -0.027 0.000 1.187 184 P CA 0.528 63.609 63.100 -0.032 0.000 0.766 184 P CB 0.720 32.405 31.700 -0.025 0.000 0.820 185 S N 1.660 117.346 115.700 -0.022 0.000 2.465 185 S HA -0.137 4.333 4.470 -0.000 0.000 0.241 185 S C 1.613 176.206 174.600 -0.011 0.000 1.000 185 S CA 1.870 60.060 58.200 -0.016 0.000 0.964 185 S CB -0.571 62.621 63.200 -0.012 0.000 0.763 185 S HN 0.557 nan 8.310 nan 0.000 0.512 186 S N 2.224 117.917 115.700 -0.011 0.000 2.335 186 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 186 S C -1.602 172.995 174.600 -0.005 0.000 1.032 186 S CA 0.439 58.635 58.200 -0.007 0.000 0.985 186 S CB -1.870 61.327 63.200 -0.006 0.000 0.896 186 S HN 0.542 nan 8.310 nan 0.000 0.445 187 P HA 0.352 nan 4.420 nan 0.000 0.231 187 P C -0.081 177.217 177.300 -0.003 0.000 1.811 187 P CA 0.233 63.331 63.100 -0.004 0.000 1.051 187 P CB 0.511 32.207 31.700 -0.006 0.000 1.951 188 R N 1.517 122.018 120.500 0.002 0.000 4.762 188 R HA 0.149 4.489 4.340 -0.000 0.000 0.049 188 R C -2.169 174.138 176.300 0.012 0.000 0.758 188 R CA 0.002 56.106 56.100 0.006 0.000 1.873 188 R CB -0.668 29.629 30.300 -0.006 0.000 1.352 188 R HN 0.091 nan 8.270 nan 0.000 0.427 189 P HA 0.109 nan 4.420 nan 0.000 0.243 189 P C -0.929 176.379 177.300 0.014 0.000 1.134 189 P CA 1.238 64.345 63.100 0.012 0.000 1.109 189 P CB 0.098 31.803 31.700 0.008 0.000 1.140 190 S N 0.171 115.882 115.700 0.018 0.000 4.107 190 S HA -0.110 4.360 4.470 -0.000 0.000 0.368 190 S C 0.333 174.945 174.600 0.019 0.000 0.980 190 S CA 0.681 58.892 58.200 0.019 0.000 1.056 190 S CB -1.326 61.883 63.200 0.015 0.000 0.830 190 S HN 0.493 nan 8.310 nan 0.000 0.502 191 E N 0.244 120.458 120.200 0.024 0.000 4.369 191 E HA 0.650 5.000 4.350 -0.000 0.000 0.215 191 E C 1.548 178.169 176.600 0.034 0.000 1.019 191 E CA 0.383 56.799 56.400 0.025 0.000 1.158 191 E CB 0.046 29.759 29.700 0.022 0.000 1.929 191 E HN 0.381 nan 8.360 nan 0.000 0.426 192 T N -2.681 111.899 114.554 0.043 0.000 3.257 192 T HA 0.393 4.743 4.350 -0.000 0.000 0.176 192 T C -0.231 174.520 174.700 0.085 0.000 0.892 192 T CA 0.301 62.435 62.100 0.056 0.000 1.147 192 T CB -0.472 68.426 68.868 0.050 0.000 1.840 192 T HN 0.345 nan 8.240 nan 0.000 0.375 193 V N 2.319 122.297 119.914 0.106 0.000 3.625 193 V HA -0.023 4.097 4.120 -0.000 0.000 0.501 193 V C -0.435 175.796 176.094 0.228 0.000 0.682 193 V CA 0.772 63.183 62.300 0.185 0.000 2.035 193 V CB -2.035 29.881 31.823 0.154 0.000 2.457 193 V HN 1.123 nan 8.190 nan 0.000 0.508 194 T N 4.820 119.512 114.554 0.231 0.000 2.909 194 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 194 T C -0.151 174.492 174.700 -0.095 0.000 1.073 194 T CA 0.034 62.188 62.100 0.090 0.000 0.999 194 T CB 1.913 70.795 68.868 0.024 0.000 1.098 194 T HN 1.371 nan 8.240 nan 0.000 0.477 195 c N 1.952 120.300 118.600 -0.420 0.000 2.303 195 c HA 0.660 5.230 4.570 -0.000 0.000 0.326 195 c C 0.007 173.805 174.090 -0.485 0.000 1.285 195 c CA -1.130 54.640 56.329 -0.933 0.000 1.675 195 c CB -1.046 40.649 42.510 -1.359 0.000 2.289 195 c HN 0.911 nan 8.230 nan 0.000 0.512 196 N N 2.582 121.032 118.700 -0.417 0.000 2.558 196 N HA 0.449 5.189 4.740 -0.000 0.000 0.233 196 N C -0.558 174.814 175.510 -0.230 0.000 1.038 196 N CA -0.405 52.498 53.050 -0.245 0.000 0.934 196 N CB 1.235 39.622 38.487 -0.167 0.000 1.175 196 N HN 0.633 nan 8.380 nan 0.000 0.512 197 V N 1.399 121.189 119.914 -0.206 0.000 2.567 197 V HA 0.737 4.857 4.120 -0.000 0.000 0.289 197 V C 0.202 176.217 176.094 -0.132 0.000 1.049 197 V CA -0.574 61.620 62.300 -0.177 0.000 0.969 197 V CB 1.302 33.019 31.823 -0.177 0.000 0.995 197 V HN 0.668 nan 8.190 nan 0.000 0.471 198 A N 2.905 125.652 122.820 -0.122 0.000 2.408 198 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 198 A C -0.892 176.649 177.584 -0.073 0.000 1.040 198 A CA -0.489 51.495 52.037 -0.088 0.000 0.707 198 A CB 1.008 19.956 19.000 -0.086 0.000 1.235 198 A HN 0.959 nan 8.150 nan 0.000 0.418 199 H N 4.711 123.680 119.070 -0.168 0.000 2.736 199 H HA 0.296 4.852 4.556 -0.000 0.000 0.271 199 H C -2.328 172.934 175.328 -0.110 0.000 1.184 199 H CA -1.837 54.099 56.048 -0.187 0.000 1.378 199 H CB 1.622 31.264 29.762 -0.199 0.000 1.428 199 H HN 0.342 nan 8.280 nan 0.000 0.500 200 P HA -0.154 nan 4.420 nan 0.000 0.215 200 P C 1.482 178.579 177.300 -0.337 0.000 1.153 200 P CA 1.944 64.889 63.100 -0.257 0.000 0.853 200 P CB 0.161 31.745 31.700 -0.194 0.000 0.788 201 A N -0.250 122.216 122.820 -0.591 0.000 2.042 201 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 201 A C 1.881 179.318 177.584 -0.244 0.000 1.167 201 A CA 2.441 54.210 52.037 -0.447 0.000 0.649 201 A CB -1.245 17.442 19.000 -0.523 0.000 0.809 201 A HN 0.383 nan 8.150 nan 0.000 0.457 202 S N -3.288 112.272 115.700 -0.233 0.000 2.952 202 S HA 0.369 4.839 4.470 -0.000 0.000 0.251 202 S C 0.360 174.964 174.600 0.005 0.000 1.021 202 S CA 0.687 58.893 58.200 0.011 0.000 1.067 202 S CB -0.283 63.042 63.200 0.208 0.000 1.002 202 S HN 0.860 nan 8.310 nan 0.000 0.574 203 S N 0.977 116.645 115.700 -0.053 0.000 3.581 203 S HA -0.139 4.331 4.470 -0.000 0.000 0.354 203 S C 0.171 174.763 174.600 -0.012 0.000 1.059 203 S CA 1.087 59.265 58.200 -0.035 0.000 1.060 203 S CB -2.365 60.822 63.200 -0.022 0.000 0.908 203 S HN 0.804 nan 8.310 nan 0.000 0.475 204 T N 2.323 116.878 114.554 0.003 0.000 2.829 204 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 204 T C 0.038 174.727 174.700 -0.018 0.000 0.990 204 T CA -0.512 61.595 62.100 0.012 0.000 1.028 204 T CB 1.311 70.213 68.868 0.057 0.000 0.951 204 T HN 0.193 nan 8.240 nan 0.000 0.460 205 K N 2.505 122.886 120.400 -0.031 0.000 2.637 205 K HA 0.551 4.871 4.320 -0.000 0.000 0.248 205 K C -1.555 175.012 176.600 -0.055 0.000 0.971 205 K CA -0.611 55.647 56.287 -0.049 0.000 0.858 205 K CB 2.204 34.678 32.500 -0.044 0.000 1.170 205 K HN 0.306 nan 8.250 nan 0.000 0.443 206 V N 2.389 122.258 119.914 -0.075 0.000 2.540 206 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 206 V C -1.030 175.003 176.094 -0.102 0.000 1.035 206 V CA -0.823 61.428 62.300 -0.082 0.000 0.873 206 V CB 2.038 33.804 31.823 -0.096 0.000 0.992 206 V HN 0.622 nan 8.190 nan 0.000 0.428 207 D N 3.907 124.256 120.400 -0.085 0.000 2.446 207 D HA 0.362 5.002 4.640 -0.000 0.000 0.251 207 D C -0.303 175.952 176.300 -0.075 0.000 1.137 207 D CA -0.535 53.408 54.000 -0.095 0.000 0.890 207 D CB 1.264 42.023 40.800 -0.070 0.000 1.071 207 D HN 0.171 nan 8.370 nan 0.000 0.528 208 K N 1.485 121.827 120.400 -0.096 0.000 2.248 208 K HA 0.239 4.559 4.320 -0.000 0.000 0.281 208 K C 0.225 176.815 176.600 -0.016 0.000 1.054 208 K CA -0.446 55.814 56.287 -0.045 0.000 0.903 208 K CB 1.666 34.146 32.500 -0.033 0.000 1.077 208 K HN 0.205 nan 8.250 nan 0.000 0.474 209 K N 4.078 124.491 120.400 0.022 0.000 2.258 209 K HA 0.215 4.535 4.320 -0.000 0.000 0.284 209 K C -0.096 176.555 176.600 0.085 0.000 1.051 209 K CA -0.568 55.752 56.287 0.055 0.000 0.923 209 K CB 0.564 33.091 32.500 0.044 0.000 1.046 209 K HN 0.388 nan 8.250 nan 0.000 0.474 210 I N 6.614 127.264 120.570 0.134 0.000 2.363 210 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 210 I C 0.212 176.389 176.117 0.100 0.000 1.075 210 I CA -0.400 60.986 61.300 0.144 0.000 1.333 210 I CB -0.034 38.093 38.000 0.210 0.000 1.415 210 I HN 0.312 nan 8.210 nan 0.000 0.502 211 V N 6.021 125.983 119.914 0.080 0.000 2.715 211 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 211 V C -1.964 174.162 176.094 0.054 0.000 1.054 211 V CA -1.671 60.665 62.300 0.059 0.000 0.928 211 V CB 1.233 33.085 31.823 0.049 0.000 1.007 211 V HN 0.590 nan 8.190 nan 0.000 0.437 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.121 63.100 0.035 0.000 0.800 212 P CB 0.000 31.716 31.700 0.027 0.000 0.726