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 1pvj_1_D DATA FIRST_RESID 31 DATA SEQUENCE FARNEKEAKD SAITFIQKXX XXXXXXXXXX XIKLDKVNLG GELSGSNMYV DATA SEQUENCE YNISTGGFVI VSGDKRSPEI LGYSTSGSFD ANGKENIASF MESYVEQIKE DATA SEQUENCE NKKLDTTYAX XXXXXQPVVK SLLDSKGIHY NQGNPYNLLT PVIEKVKPGE DATA SEQUENCE QSFVGQHAAT GCVATATAQI MKYHNYPNKG LKDYTYTLSS NNPYFNHPKN DATA SEQUENCE LFAAISTRQY NWNNILPTYS GRESNVQKMA ISELMADVGI SVDMDYGPSS DATA SEQUENCE GSAGSSRVQR ALKENFGYNQ SVHQINRGDF SKQDWEAQID KELSQNQPVY DATA SEQUENCE YQGVGKVGGH AFVIDGADGR NFYHVNWGWG GVSDGFFRLD ALNPXXXXXX DATA SEQUENCE XXXXGFNGYQ SAVVGIKP 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.823 175.800 0.039 0.000 0.967 31 F CA 0.000 58.020 58.000 0.033 0.000 1.383 31 F CB 0.000 39.017 39.000 0.028 0.000 1.145 32 A N 1.955 124.908 122.820 0.223 0.000 2.351 32 A HA 0.605 4.925 4.320 -0.001 0.000 0.257 32 A C -0.075 177.600 177.584 0.153 0.000 1.087 32 A CA 0.032 52.164 52.037 0.158 0.000 0.798 32 A CB 0.544 19.619 19.000 0.125 0.000 1.033 32 A HN 0.323 nan 8.150 nan 0.000 0.488 33 R N 0.760 121.362 120.500 0.169 0.000 2.360 33 R HA 0.512 4.852 4.340 -0.001 0.000 0.318 33 R C -0.205 176.247 176.300 0.254 0.000 0.950 33 R CA 0.288 56.496 56.100 0.181 0.000 0.837 33 R CB 0.821 31.233 30.300 0.187 0.000 1.165 33 R HN 0.970 nan 8.270 nan 0.000 0.458 34 N N 1.677 120.453 118.700 0.127 0.000 2.370 34 N HA 0.355 5.094 4.740 -0.001 0.000 0.303 34 N C 0.974 176.371 175.510 -0.188 0.000 1.103 34 N CA 0.076 53.161 53.050 0.059 0.000 0.848 34 N CB 1.124 nan 38.487 nan 0.000 1.235 34 N HN 0.724 nan 8.380 nan 0.000 0.496 35 E N -0.238 119.696 120.200 -0.443 0.000 2.813 35 E HA -0.440 3.910 4.350 -0.001 0.000 0.233 35 E C 2.346 178.777 176.600 -0.282 0.000 0.922 35 E CA 4.878 60.994 56.400 -0.474 0.000 1.351 35 E CB -2.053 nan 29.700 nan 0.000 1.349 35 E HN 1.737 nan 8.360 nan 0.000 0.485 36 K N -0.139 120.163 120.400 -0.164 0.000 2.077 36 K HA -0.140 4.180 4.320 -0.001 0.000 0.213 36 K C 2.669 179.199 176.600 -0.117 0.000 1.051 36 K CA 4.135 60.345 56.287 -0.128 0.000 0.929 36 K CB -1.825 30.628 32.500 -0.078 0.000 0.715 36 K HN 1.398 nan 8.250 nan 0.000 0.451 37 E N 0.240 120.388 120.200 -0.086 0.000 2.017 37 E HA 0.115 4.465 4.350 -0.001 0.000 0.193 37 E C 2.620 179.201 176.600 -0.031 0.000 0.997 37 E CA 2.195 58.572 56.400 -0.039 0.000 0.804 37 E CB -1.232 28.470 29.700 0.004 0.000 0.757 37 E HN 1.010 nan 8.360 nan 0.000 0.448 38 A N 0.898 123.692 122.820 -0.044 0.000 1.859 38 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 38 A C 2.342 179.959 177.584 0.055 0.000 1.198 38 A CA 2.744 54.824 52.037 0.071 0.000 0.629 38 A CB -0.631 18.396 19.000 0.045 0.000 0.830 38 A HN 0.473 nan 8.150 nan 0.000 0.446 39 K N -0.688 119.605 120.400 -0.178 0.000 2.089 39 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 39 K C 1.929 178.391 176.600 -0.230 0.000 1.048 39 K CA 2.015 57.991 56.287 -0.518 0.000 0.926 39 K CB -0.225 31.955 32.500 -0.534 0.000 0.714 39 K HN 0.629 nan 8.250 nan 0.000 0.448 40 D N -0.730 119.595 120.400 -0.126 0.000 2.097 40 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 40 D C 1.706 177.996 176.300 -0.015 0.000 0.984 40 D CA 1.197 55.157 54.000 -0.067 0.000 0.826 40 D CB 0.116 40.888 40.800 -0.046 0.000 0.973 40 D HN 0.152 nan 8.370 nan 0.000 0.460 41 S N 0.634 116.344 115.700 0.018 0.000 2.374 41 S HA -0.216 4.254 4.470 -0.001 0.000 0.227 41 S C 2.053 176.711 174.600 0.096 0.000 1.037 41 S CA 1.295 59.531 58.200 0.061 0.000 1.024 41 S CB -0.289 62.958 63.200 0.078 0.000 0.861 41 S HN 0.434 nan 8.310 nan 0.000 0.456 42 A N 1.953 124.833 122.820 0.100 0.000 1.834 42 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 42 A C 2.057 179.721 177.584 0.134 0.000 1.203 42 A CA 1.560 53.689 52.037 0.153 0.000 0.621 42 A CB -1.022 18.081 19.000 0.171 0.000 0.841 42 A HN 0.454 nan 8.150 nan 0.000 0.446 43 I N -0.062 120.531 120.570 0.038 0.000 2.185 43 I HA -0.321 3.849 4.170 -0.001 0.000 0.246 43 I C 2.595 178.713 176.117 0.002 0.000 1.088 43 I CA 1.982 63.286 61.300 0.006 0.000 1.347 43 I CB -1.082 36.897 38.000 -0.035 0.000 1.041 43 I HN 0.340 nan 8.210 nan 0.000 0.415 44 T N 1.091 115.654 114.554 0.016 0.000 2.684 44 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 44 T C 1.673 176.365 174.700 -0.013 0.000 1.036 44 T CA 1.792 63.893 62.100 0.002 0.000 1.148 44 T CB -0.575 68.307 68.868 0.024 0.000 0.863 44 T HN 0.341 nan 8.240 nan 0.000 0.436 45 F N 1.840 121.736 119.950 -0.089 0.000 2.095 45 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 45 F C 1.917 177.614 175.800 -0.171 0.000 1.104 45 F CA 0.891 58.803 58.000 -0.146 0.000 1.232 45 F CB -0.559 38.347 39.000 -0.157 0.000 0.987 45 F HN 0.107 nan 8.300 nan 0.000 0.475 46 I N 0.325 120.769 120.570 -0.210 0.000 2.113 46 I HA -0.346 3.824 4.170 -0.001 0.000 0.238 46 I C 2.495 178.441 176.117 -0.285 0.000 1.070 46 I CA 1.760 62.897 61.300 -0.271 0.000 1.332 46 I CB -0.973 36.992 38.000 -0.058 0.000 1.044 46 I HN 0.193 nan 8.210 nan 0.000 0.402 47 Q N 1.401 121.097 119.800 -0.173 0.000 2.096 47 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 47 Q C 1.583 177.473 176.000 -0.184 0.000 0.982 47 Q CA 1.669 57.385 55.803 -0.145 0.000 0.850 47 Q CB -0.576 28.106 28.738 -0.093 0.000 0.901 47 Q HN 0.585 nan 8.270 nan 0.000 0.422 63 K N 4.689 125.094 120.400 0.009 0.000 2.324 63 K HA 0.926 5.246 4.320 -0.001 0.000 0.253 63 K C -1.774 174.842 176.600 0.027 0.000 0.932 63 K CA -0.568 55.723 56.287 0.007 0.000 0.799 63 K CB 1.708 34.217 32.500 0.015 0.000 1.154 63 K HN 0.800 nan 8.250 nan 0.000 0.425 64 L N 3.870 125.096 121.223 0.005 0.000 2.349 64 L HA 0.375 4.715 4.340 -0.001 0.000 0.278 64 L C -1.138 175.780 176.870 0.081 0.000 0.996 64 L CA -1.113 53.754 54.840 0.045 0.000 0.825 64 L CB 1.799 43.823 42.059 -0.058 0.000 1.243 64 L HN 0.588 nan 8.230 nan 0.000 0.412 65 D N 3.186 123.679 120.400 0.155 0.000 2.280 65 D HA 0.194 4.834 4.640 -0.001 0.000 0.236 65 D C -0.092 176.366 176.300 0.263 0.000 1.082 65 D CA -0.430 53.666 54.000 0.161 0.000 0.834 65 D CB 1.968 42.838 40.800 0.117 0.000 1.100 65 D HN 0.311 nan 8.370 nan 0.000 0.486 66 K N 1.399 121.986 120.400 0.311 0.000 2.355 66 K HA 0.251 4.570 4.320 -0.001 0.000 0.270 66 K C -0.638 176.047 176.600 0.142 0.000 1.003 66 K CA -0.425 56.058 56.287 0.326 0.000 0.957 66 K CB 0.656 33.359 32.500 0.339 0.000 0.939 66 K HN 0.141 nan 8.250 nan 0.000 0.482 67 V N 1.818 121.771 119.914 0.064 0.000 2.539 67 V HA 0.267 4.387 4.120 -0.001 0.000 0.292 67 V C 0.375 176.492 176.094 0.038 0.000 1.045 67 V CA -0.521 61.813 62.300 0.056 0.000 0.945 67 V CB 1.063 32.932 31.823 0.076 0.000 0.993 67 V HN 0.928 nan 8.190 nan 0.000 0.464 68 N N 4.940 123.660 118.700 0.034 0.000 2.457 68 N HA 0.715 5.454 4.740 -0.001 0.000 0.250 68 N C -0.739 174.776 175.510 0.007 0.000 0.982 68 N CA -0.518 52.546 53.050 0.023 0.000 0.941 68 N CB 0.764 39.264 38.487 0.022 0.000 1.120 68 N HN 0.684 nan 8.380 nan 0.000 0.505 69 L N 0.361 121.587 121.223 0.005 0.000 2.322 69 L HA 0.990 5.329 4.340 -0.001 0.000 0.269 69 L C 1.144 178.007 176.870 -0.011 0.000 1.012 69 L CA -0.909 53.927 54.840 -0.006 0.000 0.815 69 L CB 2.010 44.072 42.059 0.005 0.000 1.295 69 L HN 0.587 nan 8.230 nan 0.000 0.438 70 G N -0.467 108.322 108.800 -0.018 0.000 3.267 70 G HA2 0.534 4.494 3.960 -0.001 0.000 0.200 70 G HA3 0.534 4.494 3.960 -0.001 0.000 0.200 70 G C 0.562 175.453 174.900 -0.016 0.000 1.603 70 G CA -0.030 45.061 45.100 -0.014 0.000 0.753 70 G HN 0.973 nan 8.290 nan 0.000 0.755 71 G N -0.042 108.750 108.800 -0.014 0.000 3.025 71 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.529 71 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.529 71 G C 1.481 176.372 174.900 -0.016 0.000 0.974 71 G CA 3.264 48.356 45.100 -0.013 0.000 0.795 71 G HN 1.396 nan 8.290 nan 0.000 0.992 72 E N -0.493 119.696 120.200 -0.018 0.000 2.150 72 E HA 0.204 4.554 4.350 -0.001 0.000 0.193 72 E C 2.500 179.085 176.600 -0.026 0.000 0.985 72 E CA 1.416 57.803 56.400 -0.022 0.000 0.814 72 E CB -0.299 29.390 29.700 -0.020 0.000 0.752 72 E HN 0.633 nan 8.360 nan 0.000 0.466 73 L N 1.964 123.172 121.223 -0.025 0.000 2.660 73 L HA 0.142 4.482 4.340 -0.001 0.000 0.238 73 L C 1.047 177.894 176.870 -0.038 0.000 1.161 73 L CA 0.081 54.903 54.840 -0.030 0.000 0.937 73 L CB -0.436 41.612 42.059 -0.019 0.000 1.122 73 L HN 0.306 nan 8.230 nan 0.000 0.435 74 S N -0.755 114.926 115.700 -0.032 0.000 2.624 74 S HA 0.731 5.200 4.470 -0.001 0.000 0.263 74 S C 0.566 175.141 174.600 -0.042 0.000 1.287 74 S CA 0.098 58.282 58.200 -0.027 0.000 0.990 74 S CB 1.933 65.124 63.200 -0.016 0.000 0.950 74 S HN 0.434 nan 8.310 nan 0.000 0.561 75 G N 0.445 109.226 108.800 -0.032 0.000 2.548 75 G HA2 0.026 3.985 3.960 -0.001 0.000 0.208 75 G HA3 0.026 3.985 3.960 -0.001 0.000 0.208 75 G C 0.033 174.882 174.900 -0.084 0.000 1.308 75 G CA 0.154 45.228 45.100 -0.043 0.000 0.924 75 G HN 2.172 nan 8.290 nan 0.000 0.540 76 S N -0.895 114.723 115.700 -0.136 0.000 3.025 76 S HA 0.288 4.758 4.470 -0.001 0.000 0.251 76 S C 0.809 175.111 174.600 -0.498 0.000 0.954 76 S CA 0.472 58.463 58.200 -0.348 0.000 1.092 76 S CB 0.124 63.325 63.200 0.002 0.000 1.079 76 S HN 0.640 nan 8.310 nan 0.000 0.543 77 N N 1.759 120.268 118.700 -0.318 0.000 2.459 77 N HA 0.130 4.869 4.740 -0.001 0.000 0.181 77 N C 0.316 175.625 175.510 -0.336 0.000 1.046 77 N CA 0.755 53.659 53.050 -0.242 0.000 0.904 77 N CB 0.146 38.545 38.487 -0.146 0.000 0.964 77 N HN 0.601 nan 8.380 nan 0.000 0.444 78 M N -0.330 118.965 119.600 -0.508 0.000 2.465 78 M HA 0.284 4.764 4.480 -0.001 0.000 0.284 78 M C -2.066 173.830 176.300 -0.675 0.000 1.212 78 M CA -0.582 54.436 55.300 -0.471 0.000 0.910 78 M CB 1.863 34.326 32.600 -0.229 0.000 1.725 78 M HN -0.184 nan 8.290 nan 0.000 0.477 79 Y N 1.697 121.900 120.300 -0.161 0.000 2.499 79 Y HA 0.751 5.301 4.550 -0.001 0.000 0.347 79 Y C -0.788 174.815 175.900 -0.495 0.000 0.987 79 Y CA -0.970 56.944 58.100 -0.310 0.000 1.044 79 Y CB 2.355 40.647 38.460 -0.281 0.000 1.245 79 Y HN 0.376 nan 8.280 nan 0.000 0.461 80 V N 2.810 122.438 119.914 -0.476 0.000 2.525 80 V HA 0.413 4.533 4.120 -0.001 0.000 0.299 80 V C -1.454 174.332 176.094 -0.514 0.000 1.034 80 V CA -1.304 60.730 62.300 -0.445 0.000 0.863 80 V CB 1.177 32.820 31.823 -0.300 0.000 0.999 80 V HN 0.624 nan 8.190 nan 0.000 0.423 81 Y N 2.592 122.969 120.300 0.129 0.000 2.331 81 Y HA 0.477 5.027 4.550 -0.001 0.000 0.334 81 Y C 0.481 176.499 175.900 0.197 0.000 0.960 81 Y CA -0.850 57.331 58.100 0.135 0.000 1.130 81 Y CB 1.557 40.077 38.460 0.100 0.000 1.164 81 Y HN 0.503 nan 8.280 nan 0.000 0.458 82 N N 4.025 122.915 118.700 0.317 0.000 2.422 82 N HA 0.294 5.033 4.740 -0.001 0.000 0.264 82 N C -0.424 175.236 175.510 0.251 0.000 1.063 82 N CA -0.152 53.079 53.050 0.301 0.000 0.959 82 N CB 1.174 39.788 38.487 0.211 0.000 1.087 82 N HN 0.646 nan 8.380 nan 0.000 0.483 83 I N 1.683 122.402 120.570 0.248 0.000 2.533 83 I HA -0.115 4.054 4.170 -0.001 0.000 0.284 83 I C 1.908 178.110 176.117 0.142 0.000 1.109 83 I CA 0.000 61.402 61.300 0.169 0.000 1.412 83 I CB 0.745 38.836 38.000 0.152 0.000 1.396 83 I HN 0.578 nan 8.210 nan 0.000 0.543 84 S N 2.803 118.565 115.700 0.104 0.000 2.402 84 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 84 S C 1.872 176.517 174.600 0.075 0.000 1.021 84 S CA 1.364 59.615 58.200 0.084 0.000 0.974 84 S CB -0.519 62.719 63.200 0.062 0.000 0.800 84 S HN 0.843 nan 8.310 nan 0.000 0.484 85 T N -1.315 113.280 114.554 0.068 0.000 3.118 85 T HA 0.447 4.797 4.350 -0.001 0.000 0.260 85 T C 0.882 175.626 174.700 0.073 0.000 1.139 85 T CA 0.572 62.706 62.100 0.058 0.000 1.085 85 T CB -0.602 68.293 68.868 0.044 0.000 0.934 85 T HN 1.350 nan 8.240 nan 0.000 0.518 86 G N -1.374 107.486 108.800 0.099 0.000 2.397 86 G HA2 0.510 4.470 3.960 -0.001 0.000 0.453 86 G HA3 0.510 4.470 3.960 -0.001 0.000 0.453 86 G C -0.055 174.940 174.900 0.159 0.000 1.579 86 G CA -0.329 44.845 45.100 0.125 0.000 0.906 86 G HN 1.608 nan 8.290 nan 0.000 0.675 87 G N -0.208 108.729 108.800 0.229 0.000 2.549 87 G HA2 0.572 4.531 3.960 -0.001 0.000 0.404 87 G HA3 0.572 4.531 3.960 -0.001 0.000 0.404 87 G C -0.390 174.759 174.900 0.415 0.000 1.292 87 G CA 0.255 45.518 45.100 0.273 0.000 0.935 87 G HN 2.556 nan 8.290 nan 0.000 0.512 88 F N -3.441 116.635 119.950 0.211 0.000 2.807 88 F HA 0.774 5.301 4.527 -0.001 0.000 0.316 88 F C -0.992 174.926 175.800 0.196 0.000 1.162 88 F CA -1.254 56.867 58.000 0.202 0.000 0.910 88 F CB 1.285 40.416 39.000 0.220 0.000 1.314 88 F HN 0.960 nan 8.300 nan 0.000 0.454 89 V N 2.634 122.681 119.914 0.223 0.000 2.711 89 V HA 0.440 4.560 4.120 -0.001 0.000 0.304 89 V C -0.703 175.439 176.094 0.081 0.000 1.097 89 V CA -0.651 61.691 62.300 0.069 0.000 0.906 89 V CB 1.871 33.768 31.823 0.122 0.000 1.015 89 V HN 0.758 nan 8.190 nan 0.000 0.427 90 I N 4.944 125.502 120.570 -0.019 0.000 2.321 90 I HA 0.544 4.714 4.170 -0.001 0.000 0.291 90 I C -0.471 175.597 176.117 -0.081 0.000 0.998 90 I CA -0.777 60.474 61.300 -0.081 0.000 1.227 90 I CB 1.737 39.683 38.000 -0.090 0.000 1.368 90 I HN 0.258 nan 8.210 nan 0.000 0.466 91 V N 4.777 124.664 119.914 -0.045 0.000 2.581 91 V HA 0.320 4.440 4.120 -0.001 0.000 0.303 91 V C 0.318 176.410 176.094 -0.003 0.000 1.041 91 V CA -0.686 61.624 62.300 0.017 0.000 0.907 91 V CB 2.037 33.970 31.823 0.183 0.000 0.994 91 V HN 0.886 nan 8.190 nan 0.000 0.442 92 S N 2.458 118.132 115.700 -0.045 0.000 2.564 92 S HA 0.353 4.822 4.470 -0.001 0.000 0.278 92 S C 0.970 175.575 174.600 0.008 0.000 1.333 92 S CA 0.088 58.235 58.200 -0.089 0.000 1.048 92 S CB 1.318 64.439 63.200 -0.131 0.000 0.900 92 S HN 1.114 nan 8.310 nan 0.000 0.505 93 G N 0.229 108.982 108.800 -0.079 0.000 3.371 93 G HA2 0.233 4.193 3.960 -0.001 0.000 0.248 93 G HA3 0.233 4.193 3.960 -0.001 0.000 0.248 93 G C -0.178 174.757 174.900 0.059 0.000 1.161 93 G CA -0.218 44.894 45.100 0.020 0.000 0.796 93 G HN 0.822 nan 8.290 nan 0.000 0.539 94 D N 0.092 120.504 120.400 0.020 0.000 2.591 94 D HA 0.093 4.732 4.640 -0.001 0.000 0.222 94 D C 0.899 177.197 176.300 -0.004 0.000 1.360 94 D CA -0.450 53.564 54.000 0.024 0.000 0.967 94 D CB 1.052 41.839 40.800 -0.021 0.000 1.456 94 D HN 0.013 nan 8.370 nan 0.000 0.588 95 K N 1.719 122.157 120.400 0.063 0.000 2.374 95 K HA -0.190 4.129 4.320 -0.001 0.000 0.202 95 K C 1.678 178.250 176.600 -0.047 0.000 1.044 95 K CA 1.005 57.335 56.287 0.072 0.000 0.933 95 K CB 0.251 32.893 32.500 0.237 0.000 0.745 95 K HN 0.291 nan 8.250 nan 0.000 0.474 96 R N 0.735 121.090 120.500 -0.242 0.000 2.115 96 R HA 0.029 4.368 4.340 -0.001 0.000 0.226 96 R C 0.640 176.890 176.300 -0.082 0.000 1.100 96 R CA 0.472 56.392 56.100 -0.300 0.000 0.980 96 R CB 0.191 30.207 30.300 -0.472 0.000 0.875 96 R HN 0.016 nan 8.270 nan 0.000 0.445 97 S N 1.243 116.876 115.700 -0.112 0.000 2.652 97 S HA 0.259 4.729 4.470 -0.001 0.000 0.270 97 S C -2.367 172.043 174.600 -0.316 0.000 1.243 97 S CA -1.277 56.820 58.200 -0.172 0.000 0.999 97 S CB 1.238 64.330 63.200 -0.180 0.000 0.973 97 S HN 0.049 nan 8.310 nan 0.000 0.544 98 P HA 0.096 nan 4.420 nan 0.000 0.269 98 P C 0.488 177.559 177.300 -0.381 0.000 1.209 98 P CA -0.067 62.456 63.100 -0.961 0.000 0.776 98 P CB 0.740 31.666 31.700 -1.289 0.000 0.876 99 E N 1.251 121.329 120.200 -0.204 0.000 2.007 99 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 99 E C 0.371 176.909 176.600 -0.104 0.000 0.999 99 E CA 0.997 57.348 56.400 -0.081 0.000 0.811 99 E CB 0.019 29.723 29.700 0.006 0.000 0.762 99 E HN 0.333 nan 8.360 nan 0.000 0.450 100 I N 2.633 123.144 120.570 -0.098 0.000 2.291 100 I HA 0.038 4.208 4.170 -0.001 0.000 0.290 100 I C 0.989 177.114 176.117 0.014 0.000 1.050 100 I CA 0.351 61.568 61.300 -0.139 0.000 1.245 100 I CB 0.943 38.716 38.000 -0.378 0.000 1.405 100 I HN 0.241 nan 8.210 nan 0.000 0.478 101 L N 5.126 126.296 121.223 -0.088 0.000 2.375 101 L HA 0.283 4.622 4.340 -0.001 0.000 0.215 101 L C 1.041 178.003 176.870 0.154 0.000 1.108 101 L CA 0.224 54.964 54.840 -0.166 0.000 0.830 101 L CB -0.016 41.756 42.059 -0.478 0.000 0.959 101 L HN 0.747 nan 8.230 nan 0.000 0.457 102 G N -1.036 107.874 108.800 0.184 0.000 2.519 102 G HA2 0.466 4.426 3.960 -0.001 0.000 0.292 102 G HA3 0.466 4.426 3.960 -0.001 0.000 0.292 102 G C -2.090 172.721 174.900 -0.149 0.000 1.507 102 G CA -0.365 44.773 45.100 0.065 0.000 0.806 102 G HN 0.001 nan 8.290 nan 0.000 0.523 103 Y N -1.911 118.093 120.300 -0.493 0.000 2.713 103 Y HA 0.859 5.408 4.550 -0.001 0.000 0.335 103 Y C -0.811 174.706 175.900 -0.638 0.000 1.222 103 Y CA -1.092 56.630 58.100 -0.631 0.000 1.061 103 Y CB 1.503 39.700 38.460 -0.439 0.000 1.314 103 Y HN 1.138 nan 8.280 nan 0.000 0.453 104 S N 0.126 115.438 115.700 -0.647 0.000 2.592 104 S HA 0.318 4.787 4.470 -0.001 0.000 0.275 104 S C 0.353 174.958 174.600 0.009 0.000 1.169 104 S CA -0.067 57.957 58.200 -0.292 0.000 0.958 104 S CB 1.123 64.157 63.200 -0.276 0.000 1.095 104 S HN 1.321 nan 8.310 nan 0.000 0.471 105 T N 1.215 115.862 114.554 0.156 0.000 2.881 105 T HA 0.065 4.415 4.350 -0.001 0.000 0.270 105 T C 0.984 175.755 174.700 0.118 0.000 1.068 105 T CA 1.370 63.545 62.100 0.125 0.000 1.131 105 T CB -0.434 68.496 68.868 0.102 0.000 0.871 105 T HN 0.900 nan 8.240 nan 0.000 0.479 106 S N -0.898 114.889 115.700 0.145 0.000 2.811 106 S HA 0.741 5.210 4.470 -0.001 0.000 0.311 106 S C 0.687 175.438 174.600 0.252 0.000 1.152 106 S CA -0.227 58.073 58.200 0.167 0.000 0.864 106 S CB 1.332 64.610 63.200 0.131 0.000 1.226 106 S HN 1.415 nan 8.310 nan 0.000 0.541 107 G N 0.693 109.627 108.800 0.222 0.000 2.539 107 G HA2 0.189 4.149 3.960 -0.001 0.000 0.256 107 G HA3 0.189 4.149 3.960 -0.001 0.000 0.256 107 G C -0.009 175.077 174.900 0.309 0.000 1.233 107 G CA 0.626 45.874 45.100 0.248 0.000 0.936 107 G HN 2.475 nan 8.290 nan 0.000 0.571 108 S N -1.811 114.073 115.700 0.306 0.000 2.611 108 S HA 0.677 5.147 4.470 -0.001 0.000 0.268 108 S C -1.183 173.296 174.600 -0.202 0.000 1.156 108 S CA 0.088 58.412 58.200 0.207 0.000 0.817 108 S CB 1.925 65.185 63.200 0.100 0.000 1.122 108 S HN 1.959 nan 8.310 nan 0.000 0.466 109 F N 1.693 121.276 119.950 -0.612 0.000 2.480 109 F HA 0.774 5.301 4.527 -0.001 0.000 0.329 109 F C -0.543 175.004 175.800 -0.420 0.000 1.091 109 F CA -0.063 57.411 58.000 -0.877 0.000 0.972 109 F CB 1.476 39.732 39.000 -1.241 0.000 1.150 109 F HN 0.893 nan 8.300 nan 0.000 0.467 110 D N 3.246 122.978 120.400 -1.113 0.000 2.745 110 D HA 0.367 5.006 4.640 -0.001 0.000 0.221 110 D C -1.235 174.500 176.300 -0.941 0.000 1.237 110 D CA -0.163 53.414 54.000 -0.705 0.000 0.781 110 D CB 2.121 42.661 40.800 -0.432 0.000 1.575 110 D HN 0.690 nan 8.370 nan 0.000 0.482 111 A N 2.784 125.260 122.820 -0.575 0.000 2.358 111 A HA 0.178 4.498 4.320 -0.001 0.000 0.223 111 A C 0.396 177.736 177.584 -0.407 0.000 1.218 111 A CA -0.174 51.544 52.037 -0.532 0.000 0.942 111 A CB 0.044 18.859 19.000 -0.308 0.000 1.005 111 A HN 0.510 nan 8.150 nan 0.000 0.514 112 N N 1.412 119.921 118.700 -0.320 0.000 2.256 112 N HA 0.174 4.914 4.740 -0.001 0.000 0.277 112 N C 1.286 176.605 175.510 -0.318 0.000 1.362 112 N CA 1.588 54.487 53.050 -0.251 0.000 0.861 112 N CB 0.185 38.561 38.487 -0.186 0.000 1.136 112 N HN 0.725 nan 8.380 nan 0.000 0.492 113 G N 2.258 110.908 108.800 -0.249 0.000 2.284 113 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.261 113 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.261 113 G C 0.074 174.757 174.900 -0.362 0.000 0.997 113 G CA 0.227 45.179 45.100 -0.247 0.000 0.621 113 G HN 0.570 nan 8.290 nan 0.000 0.534 114 K N 0.956 121.017 120.400 -0.564 0.000 2.180 114 K HA 0.388 4.708 4.320 -0.001 0.000 0.250 114 K C 1.083 177.586 176.600 -0.160 0.000 1.135 114 K CA 0.044 55.938 56.287 -0.656 0.000 1.037 114 K CB 1.151 32.885 32.500 -1.276 0.000 1.624 114 K HN 0.234 nan 8.250 nan 0.000 0.382 115 E N 2.934 123.171 120.200 0.063 0.000 2.085 115 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 115 E C 1.523 178.203 176.600 0.133 0.000 0.994 115 E CA 2.096 58.552 56.400 0.094 0.000 0.801 115 E CB -0.017 29.785 29.700 0.171 0.000 0.743 115 E HN 0.591 nan 8.360 nan 0.000 0.453 116 N N 0.954 119.838 118.700 0.307 0.000 2.149 116 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 116 N C 2.007 177.622 175.510 0.175 0.000 1.019 116 N CA 1.949 55.206 53.050 0.345 0.000 0.857 116 N CB -0.694 38.058 38.487 0.442 0.000 0.997 116 N HN 0.395 nan 8.380 nan 0.000 0.426 117 I N 0.564 121.096 120.570 -0.062 0.000 2.286 117 I HA -0.077 4.093 4.170 -0.001 0.000 0.245 117 I C 2.563 178.469 176.117 -0.352 0.000 1.104 117 I CA 1.046 61.964 61.300 -0.635 0.000 1.397 117 I CB -0.449 36.951 38.000 -1.001 0.000 1.072 117 I HN 0.195 nan 8.210 nan 0.000 0.417 118 A N 0.054 122.749 122.820 -0.209 0.000 1.929 118 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 118 A C 2.488 180.025 177.584 -0.078 0.000 1.176 118 A CA 1.815 53.779 52.037 -0.122 0.000 0.628 118 A CB -0.687 18.246 19.000 -0.111 0.000 0.816 118 A HN 0.355 nan 8.150 nan 0.000 0.444 119 S N -1.646 113.985 115.700 -0.115 0.000 2.400 119 S HA -0.161 4.308 4.470 -0.001 0.000 0.232 119 S C 1.653 176.277 174.600 0.040 0.000 1.025 119 S CA 1.617 59.713 58.200 -0.174 0.000 0.993 119 S CB -0.517 62.291 63.200 -0.653 0.000 0.808 119 S HN 0.505 nan 8.310 nan 0.000 0.478 120 F N 1.886 121.775 119.950 -0.103 0.000 2.074 120 F HA 0.073 4.600 4.527 -0.001 0.000 0.293 120 F C 2.232 177.906 175.800 -0.210 0.000 1.116 120 F CA 1.403 59.330 58.000 -0.121 0.000 1.212 120 F CB -0.469 38.436 39.000 -0.158 0.000 0.998 120 F HN 0.141 nan 8.300 nan 0.000 0.471 121 M N 0.342 119.938 119.600 -0.007 0.000 2.108 121 M HA -0.279 4.201 4.480 -0.001 0.000 0.257 121 M C 1.974 178.280 176.300 0.010 0.000 1.071 121 M CA 1.687 56.990 55.300 0.006 0.000 1.093 121 M CB -1.602 31.047 32.600 0.081 0.000 1.345 121 M HN 0.282 nan 8.290 nan 0.000 0.403 122 E N 0.419 120.619 120.200 0.000 0.000 2.058 122 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 122 E C 2.105 178.735 176.600 0.051 0.000 0.997 122 E CA 2.059 58.469 56.400 0.016 0.000 0.801 122 E CB -0.162 29.545 29.700 0.011 0.000 0.746 122 E HN 0.662 nan 8.360 nan 0.000 0.450 123 S N 0.290 116.027 115.700 0.062 0.000 2.348 123 S HA -0.242 4.227 4.470 -0.001 0.000 0.221 123 S C 1.987 176.661 174.600 0.123 0.000 1.033 123 S CA 1.010 59.308 58.200 0.164 0.000 1.010 123 S CB -1.085 62.155 63.200 0.067 0.000 0.891 123 S HN 0.384 nan 8.310 nan 0.000 0.442 124 Y N 1.653 121.877 120.300 -0.127 0.000 2.096 124 Y HA -0.265 4.285 4.550 -0.001 0.000 0.276 124 Y C 2.779 178.634 175.900 -0.076 0.000 1.209 124 Y CA 1.292 59.316 58.100 -0.127 0.000 1.137 124 Y CB -0.473 37.915 38.460 -0.120 0.000 0.956 124 Y HN 0.206 nan 8.280 nan 0.000 0.506 125 V N 0.511 120.489 119.914 0.107 0.000 2.221 125 V HA -0.275 3.845 4.120 -0.001 0.000 0.242 125 V C 1.221 177.315 176.094 -0.001 0.000 1.041 125 V CA 2.031 64.340 62.300 0.015 0.000 0.995 125 V CB -0.713 31.104 31.823 -0.009 0.000 0.635 125 V HN 0.429 nan 8.190 nan 0.000 0.448 126 E N 0.802 121.001 120.200 -0.002 0.000 2.860 126 E HA -0.039 4.310 4.350 -0.001 0.000 0.318 126 E C 0.728 177.335 176.600 0.012 0.000 1.481 126 E CA 0.299 56.667 56.400 -0.054 0.000 1.613 126 E CB 0.030 29.633 29.700 -0.161 0.000 1.279 126 E HN 0.708 nan 8.360 nan 0.000 0.489 127 Q N 0.086 119.904 119.800 0.030 0.000 2.093 127 Q HA 0.137 4.477 4.340 -0.001 0.000 0.188 127 Q C 1.601 177.601 176.000 -0.001 0.000 0.697 127 Q CA -0.191 55.648 55.803 0.061 0.000 0.827 127 Q CB 0.105 28.909 28.738 0.111 0.000 1.250 127 Q HN 0.452 nan 8.270 nan 0.000 0.413 128 I N 1.331 121.884 120.570 -0.028 0.000 2.493 128 I HA -0.208 3.962 4.170 -0.001 0.000 0.254 128 I C 1.710 177.791 176.117 -0.060 0.000 1.160 128 I CA 1.133 62.392 61.300 -0.068 0.000 1.445 128 I CB 0.027 37.973 38.000 -0.091 0.000 1.086 128 I HN 0.135 nan 8.210 nan 0.000 0.433 129 K N 0.717 121.089 120.400 -0.047 0.000 2.031 129 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 129 K C 1.891 178.469 176.600 -0.038 0.000 1.049 129 K CA 1.143 57.403 56.287 -0.044 0.000 0.939 129 K CB -0.128 32.344 32.500 -0.047 0.000 0.717 129 K HN 0.238 nan 8.250 nan 0.000 0.438 130 E N 0.790 120.973 120.200 -0.028 0.000 2.267 130 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 130 E C 1.407 177.993 176.600 -0.024 0.000 0.998 130 E CA 0.627 57.016 56.400 -0.018 0.000 0.830 130 E CB 0.049 29.752 29.700 0.005 0.000 0.751 130 E HN 0.261 nan 8.360 nan 0.000 0.491 131 N N 0.443 119.120 118.700 -0.038 0.000 2.446 131 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 131 N C 0.974 176.433 175.510 -0.085 0.000 1.054 131 N CA 0.554 53.572 53.050 -0.055 0.000 0.905 131 N CB 0.149 38.596 38.487 -0.067 0.000 0.973 131 N HN 0.111 nan 8.380 nan 0.000 0.448 132 K N 0.801 121.158 120.400 -0.073 0.000 2.574 132 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 132 K C 1.300 177.876 176.600 -0.040 0.000 1.035 132 K CA 0.454 56.699 56.287 -0.070 0.000 0.982 132 K CB 0.268 32.745 32.500 -0.038 0.000 0.795 132 K HN 0.021 nan 8.250 nan 0.000 0.491 133 K N 0.251 120.631 120.400 -0.033 0.000 2.366 133 K HA 0.001 4.321 4.320 -0.001 0.000 0.198 133 K C 0.860 177.454 176.600 -0.010 0.000 1.044 133 K CA 0.569 56.848 56.287 -0.013 0.000 0.973 133 K CB 0.081 32.574 32.500 -0.011 0.000 0.767 133 K HN 0.038 nan 8.250 nan 0.000 0.475 134 L N 0.105 121.306 121.223 -0.036 0.000 2.569 134 L HA 0.246 4.585 4.340 -0.001 0.000 0.247 134 L C 1.281 178.145 176.870 -0.011 0.000 1.135 134 L CA 0.825 55.648 54.840 -0.028 0.000 0.812 134 L CB -0.202 41.825 42.059 -0.054 0.000 1.431 134 L HN 0.182 nan 8.230 nan 0.000 0.499 135 D N -2.373 118.051 120.400 0.040 0.000 2.516 135 D HA 0.452 5.092 4.640 -0.001 0.000 0.241 135 D C 0.661 177.127 176.300 0.278 0.000 1.246 135 D CA 0.653 54.781 54.000 0.213 0.000 0.808 135 D CB 0.452 41.369 40.800 0.195 0.000 1.147 135 D HN 0.823 nan 8.370 nan 0.000 0.527 136 T N -0.597 114.008 114.554 0.084 0.000 2.927 136 T HA 0.596 4.946 4.350 -0.001 0.000 0.281 136 T C 0.652 175.357 174.700 0.008 0.000 0.998 136 T CA -0.065 62.108 62.100 0.121 0.000 1.019 136 T CB 1.052 69.950 68.868 0.050 0.000 1.061 136 T HN 0.058 nan 8.240 nan 0.000 0.518 137 T N 0.779 115.408 114.554 0.125 0.000 2.847 137 T HA 0.400 4.750 4.350 -0.001 0.000 0.279 137 T C -0.467 174.260 174.700 0.044 0.000 0.984 137 T CA -0.008 62.142 62.100 0.082 0.000 0.988 137 T CB 0.341 69.356 68.868 0.245 0.000 1.040 137 T HN 0.483 nan 8.240 nan 0.000 0.528 138 Y N 1.586 121.864 120.300 -0.037 0.000 2.511 138 Y HA 0.404 4.954 4.550 -0.001 0.000 0.332 138 Y C 0.450 176.353 175.900 0.005 0.000 1.177 138 Y CA -0.629 57.455 58.100 -0.027 0.000 1.422 138 Y CB -0.150 38.289 38.460 -0.034 0.000 1.271 138 Y HN 0.727 nan 8.280 nan 0.000 0.550 147 P HA 0.536 nan 4.420 nan 0.000 0.304 147 P C -1.105 176.217 177.300 0.037 0.000 1.310 147 P CA -0.534 62.586 63.100 0.034 0.000 0.796 147 P CB 1.285 33.008 31.700 0.038 0.000 1.297 148 V N 0.083 120.017 119.914 0.033 0.000 2.459 148 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 148 V C -0.124 176.003 176.094 0.056 0.000 1.029 148 V CA -0.589 61.735 62.300 0.041 0.000 0.874 148 V CB 1.810 33.643 31.823 0.017 0.000 0.985 148 V HN 0.260 nan 8.190 nan 0.000 0.438 149 V N 5.368 125.334 119.914 0.087 0.000 2.444 149 V HA 0.469 4.588 4.120 -0.001 0.000 0.294 149 V C -0.075 176.078 176.094 0.098 0.000 1.022 149 V CA -1.125 61.223 62.300 0.080 0.000 0.850 149 V CB 1.965 33.834 31.823 0.077 0.000 0.992 149 V HN 0.689 nan 8.190 nan 0.000 0.426 150 K N 2.268 122.706 120.400 0.062 0.000 2.322 150 K HA 0.246 4.566 4.320 -0.001 0.000 0.283 150 K C 0.626 177.227 176.600 0.001 0.000 1.042 150 K CA 0.059 56.374 56.287 0.047 0.000 0.958 150 K CB 1.351 33.870 32.500 0.032 0.000 0.984 150 K HN 0.771 nan 8.250 nan 0.000 0.473 151 S N 3.696 119.350 115.700 -0.076 0.000 3.746 151 S HA -0.141 4.329 4.470 -0.001 0.000 0.446 151 S C 1.589 176.163 174.600 -0.042 0.000 1.133 151 S CA -0.113 58.042 58.200 -0.075 0.000 1.060 151 S CB -0.206 62.885 63.200 -0.182 0.000 0.729 151 S HN 0.509 nan 8.310 nan 0.000 0.510 152 L N 4.928 126.094 121.223 -0.095 0.000 2.017 152 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 152 L C 2.229 179.032 176.870 -0.112 0.000 1.073 152 L CA 0.923 55.664 54.840 -0.164 0.000 0.745 152 L CB -0.422 41.355 42.059 -0.471 0.000 0.894 152 L HN 0.580 nan 8.230 nan 0.000 0.432 153 L N -0.346 120.761 121.223 -0.194 0.000 2.046 153 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 153 L C 2.213 179.011 176.870 -0.121 0.000 1.077 153 L CA 1.710 56.457 54.840 -0.156 0.000 0.747 153 L CB -0.979 40.927 42.059 -0.255 0.000 0.896 153 L HN 0.238 nan 8.230 nan 0.000 0.432 154 D N -1.114 119.252 120.400 -0.058 0.000 2.178 154 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 154 D C 2.320 178.647 176.300 0.044 0.000 0.980 154 D CA 1.436 55.454 54.000 0.029 0.000 0.842 154 D CB -0.067 40.794 40.800 0.102 0.000 0.948 154 D HN 0.421 nan 8.370 nan 0.000 0.472 155 S N -0.075 115.646 115.700 0.034 0.000 2.474 155 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 155 S C 1.325 175.952 174.600 0.044 0.000 0.997 155 S CA 0.698 58.927 58.200 0.048 0.000 0.949 155 S CB -0.030 63.207 63.200 0.062 0.000 0.766 155 S HN 0.170 nan 8.310 nan 0.000 0.517 156 K N 0.281 120.701 120.400 0.034 0.000 2.478 156 K HA 0.310 4.630 4.320 -0.001 0.000 0.205 156 K C 0.796 177.391 176.600 -0.010 0.000 1.033 156 K CA 0.190 56.480 56.287 0.004 0.000 1.091 156 K CB 0.493 32.986 32.500 -0.012 0.000 0.844 156 K HN 0.391 nan 8.250 nan 0.000 0.507 157 G N 2.474 111.280 108.800 0.010 0.000 2.341 157 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.292 157 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.292 157 G C 0.026 174.893 174.900 -0.055 0.000 1.021 157 G CA 0.138 45.280 45.100 0.070 0.000 0.905 157 G HN 0.343 nan 8.290 nan 0.000 0.508 158 I N 0.647 121.007 120.570 -0.350 0.000 2.301 158 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 158 I C 0.152 175.790 176.117 -0.798 0.000 1.046 158 I CA -0.537 60.484 61.300 -0.465 0.000 1.282 158 I CB 0.641 38.382 38.000 -0.433 0.000 1.409 158 I HN 0.177 nan 8.210 nan 0.000 0.484 159 H N 5.383 124.418 119.070 -0.059 0.000 2.974 159 H HA 0.388 4.943 4.556 -0.001 0.000 0.285 159 H C -1.028 174.431 175.328 0.219 0.000 1.227 159 H CA -0.410 55.657 56.048 0.031 0.000 1.569 159 H CB 0.616 30.439 29.762 0.101 0.000 1.648 159 H HN 0.443 nan 8.280 nan 0.000 0.521 160 Y N 1.106 121.413 120.300 0.012 0.000 2.408 160 Y HA 0.272 4.821 4.550 -0.001 0.000 0.324 160 Y C 0.769 176.364 175.900 -0.509 0.000 1.302 160 Y CA -0.877 57.061 58.100 -0.270 0.000 1.384 160 Y CB 1.223 39.509 38.460 -0.290 0.000 1.367 160 Y HN 0.504 nan 8.280 nan 0.000 0.525 161 N N -0.704 117.388 118.700 -1.014 0.000 3.283 161 N HA 0.201 4.941 4.740 -0.001 0.000 0.338 161 N C -0.649 174.488 175.510 -0.622 0.000 1.517 161 N CA -0.363 52.341 53.050 -0.577 0.000 0.733 161 N CB 1.802 40.179 38.487 -0.183 0.000 1.797 161 N HN 0.632 nan 8.380 nan 0.000 0.637 162 Q N -0.770 118.854 119.800 -0.294 0.000 2.189 162 Q HA 0.326 4.666 4.340 -0.001 0.000 0.223 162 Q C 0.625 176.647 176.000 0.038 0.000 0.828 162 Q CA -0.346 55.348 55.803 -0.182 0.000 0.967 162 Q CB 1.517 30.111 28.738 -0.241 0.000 1.139 162 Q HN 0.583 nan 8.270 nan 0.000 0.497 163 G N 0.964 109.854 108.800 0.150 0.000 2.945 163 G HA2 0.073 4.032 3.960 -0.001 0.000 0.156 163 G HA3 0.073 4.032 3.960 -0.001 0.000 0.156 163 G C -0.316 174.718 174.900 0.223 0.000 1.375 163 G CA -0.405 44.815 45.100 0.201 0.000 1.039 163 G HN 0.081 nan 8.290 nan 0.000 0.586 164 N N 1.319 120.112 118.700 0.155 0.000 2.520 164 N HA 0.165 4.905 4.740 -0.001 0.000 0.273 164 N C -1.564 173.950 175.510 0.007 0.000 1.155 164 N CA -1.235 51.845 53.050 0.051 0.000 0.967 164 N CB 1.931 40.449 38.487 0.052 0.000 1.092 164 N HN 0.086 nan 8.380 nan 0.000 0.457 165 P HA 0.046 nan 4.420 nan 0.000 0.261 165 P C 0.544 177.577 177.300 -0.446 0.000 1.268 165 P CA 0.329 63.225 63.100 -0.340 0.000 0.833 165 P CB 0.072 31.541 31.700 -0.385 0.000 1.231 166 Y N 2.746 122.886 120.300 -0.268 0.000 2.114 166 Y HA -0.205 4.344 4.550 -0.001 0.000 0.282 166 Y C 2.215 177.981 175.900 -0.224 0.000 1.165 166 Y CA 1.787 59.705 58.100 -0.303 0.000 1.148 166 Y CB -1.559 36.753 38.460 -0.247 0.000 0.972 166 Y HN 0.126 nan 8.280 nan 0.000 0.504 167 N N 0.652 119.354 118.700 0.005 0.000 2.421 167 N HA -0.067 4.673 4.740 -0.001 0.000 0.201 167 N C 1.045 176.401 175.510 -0.256 0.000 1.198 167 N CA 0.287 53.305 53.050 -0.054 0.000 0.838 167 N CB -0.290 38.222 38.487 0.041 0.000 1.011 167 N HN 0.241 nan 8.380 nan 0.000 0.463 168 L N 0.016 121.050 121.223 -0.316 0.000 2.349 168 L HA 0.076 4.416 4.340 -0.001 0.000 0.220 168 L C 1.361 177.862 176.870 -0.615 0.000 1.130 168 L CA 1.174 55.719 54.840 -0.491 0.000 0.791 168 L CB -0.484 41.392 42.059 -0.306 0.000 0.918 168 L HN 0.352 nan 8.230 nan 0.000 0.444 169 L N -1.490 119.506 121.223 -0.377 0.000 3.267 169 L HA 0.152 4.491 4.340 -0.001 0.000 0.289 169 L C 0.634 177.419 176.870 -0.141 0.000 1.260 169 L CA -0.179 54.523 54.840 -0.230 0.000 1.034 169 L CB 0.146 42.128 42.059 -0.128 0.000 1.413 169 L HN 0.149 nan 8.230 nan 0.000 0.594 170 T N -2.941 111.523 114.554 -0.150 0.000 2.816 170 T HA 0.398 4.747 4.350 -0.001 0.000 0.282 170 T C -2.557 172.082 174.700 -0.102 0.000 0.993 170 T CA -1.764 60.202 62.100 -0.224 0.000 0.994 170 T CB 0.844 69.589 68.868 -0.206 0.000 1.025 170 T HN -0.199 nan 8.240 nan 0.000 0.529 171 P HA 0.191 nan 4.420 nan 0.000 0.265 171 P C -0.640 176.740 177.300 0.134 0.000 1.193 171 P CA -0.335 62.670 63.100 -0.157 0.000 0.765 171 P CB 0.290 31.693 31.700 -0.495 0.000 0.823 172 V N 6.089 126.072 119.914 0.115 0.000 2.427 172 V HA 0.064 4.184 4.120 -0.001 0.000 0.268 172 V C 0.940 177.134 176.094 0.168 0.000 1.046 172 V CA -0.198 62.096 62.300 -0.010 0.000 0.970 172 V CB -0.189 31.527 31.823 -0.179 0.000 1.001 172 V HN 0.432 nan 8.190 nan 0.000 0.476 173 I N 5.080 125.677 120.570 0.045 0.000 2.821 173 I HA -0.044 4.126 4.170 -0.001 0.000 0.294 173 I C 1.241 177.226 176.117 -0.220 0.000 1.210 173 I CA 0.604 61.752 61.300 -0.253 0.000 1.430 173 I CB 0.287 38.221 38.000 -0.111 0.000 1.356 173 I HN 0.762 nan 8.210 nan 0.000 0.563 174 E N 4.989 124.950 120.200 -0.398 0.000 2.389 174 E HA 0.116 4.466 4.350 -0.001 0.000 0.199 174 E C -0.019 176.504 176.600 -0.130 0.000 0.978 174 E CA 0.387 56.681 56.400 -0.177 0.000 0.912 174 E CB 0.499 30.135 29.700 -0.106 0.000 0.907 174 E HN 0.546 nan 8.360 nan 0.000 0.494 175 K N 0.531 120.834 120.400 -0.161 0.000 2.400 175 K HA 0.482 4.802 4.320 -0.001 0.000 0.246 175 K C -1.115 175.458 176.600 -0.046 0.000 0.995 175 K CA -0.785 55.445 56.287 -0.095 0.000 0.840 175 K CB 2.940 35.369 32.500 -0.119 0.000 1.293 175 K HN -0.219 nan 8.250 nan 0.000 0.445 176 V N 1.882 121.769 119.914 -0.045 0.000 2.394 176 V HA 0.233 4.352 4.120 -0.001 0.000 0.282 176 V C -0.138 175.894 176.094 -0.103 0.000 1.031 176 V CA -0.744 61.550 62.300 -0.009 0.000 0.881 176 V CB 1.192 33.023 31.823 0.012 0.000 0.982 176 V HN 0.602 nan 8.190 nan 0.000 0.451 177 K N 6.270 126.585 120.400 -0.140 0.000 2.349 177 K HA 0.280 4.600 4.320 -0.001 0.000 0.288 177 K C -2.470 174.094 176.600 -0.059 0.000 1.058 177 K CA -1.569 54.591 56.287 -0.211 0.000 0.953 177 K CB 0.756 33.107 32.500 -0.249 0.000 0.997 177 K HN 0.374 nan 8.250 nan 0.000 0.477 178 P HA -0.059 nan 4.420 nan 0.000 0.261 178 P C 0.124 177.425 177.300 0.001 0.000 1.173 178 P CA 0.944 64.031 63.100 -0.021 0.000 0.760 178 P CB 0.540 32.225 31.700 -0.026 0.000 0.783 179 G N 1.172 109.981 108.800 0.014 0.000 2.136 179 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 179 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 179 G C -0.083 174.846 174.900 0.048 0.000 0.989 179 G CA 0.021 45.136 45.100 0.026 0.000 0.682 179 G HN 0.654 nan 8.290 nan 0.000 0.522 180 E N -0.486 119.754 120.200 0.066 0.000 2.367 180 E HA 0.499 4.849 4.350 -0.001 0.000 0.273 180 E C 0.031 176.704 176.600 0.122 0.000 0.903 180 E CA -0.753 55.719 56.400 0.120 0.000 0.764 180 E CB 1.194 30.996 29.700 0.171 0.000 1.252 180 E HN 0.315 nan 8.360 nan 0.000 0.446 181 Q N 0.526 120.405 119.800 0.132 0.000 2.443 181 Q HA 0.169 4.509 4.340 -0.001 0.000 0.232 181 Q C -0.405 175.640 176.000 0.075 0.000 1.026 181 Q CA -0.039 55.792 55.803 0.047 0.000 0.924 181 Q CB 1.182 29.894 28.738 -0.044 0.000 1.256 181 Q HN 0.385 nan 8.270 nan 0.000 0.519 182 S N 0.524 116.210 115.700 -0.024 0.000 2.528 182 S HA 0.163 4.633 4.470 -0.001 0.000 0.277 182 S C -0.426 174.087 174.600 -0.145 0.000 1.297 182 S CA -0.265 57.937 58.200 0.004 0.000 1.052 182 S CB 0.148 63.336 63.200 -0.021 0.000 0.917 182 S HN 0.506 nan 8.310 nan 0.000 0.492 183 F N 3.656 123.632 119.950 0.043 0.000 2.683 183 F HA 0.307 4.833 4.527 -0.001 0.000 0.306 183 F C 0.363 176.159 175.800 -0.006 0.000 1.102 183 F CA -0.402 57.610 58.000 0.021 0.000 1.244 183 F CB 0.450 39.460 39.000 0.016 0.000 1.029 183 F HN 0.306 nan 8.300 nan 0.000 0.545 184 V N 1.131 121.104 119.914 0.098 0.000 2.644 184 V HA 0.224 4.344 4.120 -0.001 0.000 0.305 184 V C 1.315 177.410 176.094 0.001 0.000 1.053 184 V CA 1.439 63.757 62.300 0.030 0.000 1.186 184 V CB 0.016 31.840 31.823 0.002 0.000 0.895 184 V HN 0.711 nan 8.190 nan 0.000 0.490 185 G N 3.244 112.029 108.800 -0.024 0.000 2.217 185 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 185 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 185 G C 0.222 175.078 174.900 -0.073 0.000 0.990 185 G CA 0.216 45.283 45.100 -0.055 0.000 0.627 185 G HN 0.643 nan 8.290 nan 0.000 0.522 186 Q N 0.393 120.193 119.800 -0.001 0.000 2.312 186 Q HA 0.416 4.756 4.340 -0.001 0.000 0.236 186 Q C -0.105 175.898 176.000 0.005 0.000 0.965 186 Q CA -0.620 55.214 55.803 0.052 0.000 0.894 186 Q CB 0.677 29.528 28.738 0.189 0.000 1.225 186 Q HN 0.508 nan 8.270 nan 0.000 0.478 187 H N 0.007 119.125 119.070 0.080 0.000 2.511 187 H HA 0.256 4.812 4.556 -0.000 0.000 0.346 187 H C -0.161 175.208 175.328 0.068 0.000 1.128 187 H CA -0.218 55.865 56.048 0.058 0.000 1.342 187 H CB 1.299 31.077 29.762 0.027 0.000 1.470 187 H HN 0.761 nan 8.280 nan 0.000 0.546 188 A N 2.160 125.098 122.820 0.196 0.000 2.455 188 A HA 0.364 4.684 4.320 -0.001 0.000 0.244 188 A C 0.426 178.111 177.584 0.170 0.000 1.099 188 A CA 0.223 52.362 52.037 0.169 0.000 0.786 188 A CB -0.086 19.058 19.000 0.239 0.000 1.051 188 A HN 0.806 nan 8.150 nan 0.000 0.508 189 A N -0.164 122.746 122.820 0.150 0.000 2.322 189 A HA 0.477 4.796 4.320 -0.001 0.000 0.269 189 A C 1.546 179.241 177.584 0.185 0.000 1.094 189 A CA 0.342 52.455 52.037 0.128 0.000 0.807 189 A CB -0.190 18.855 19.000 0.074 0.000 1.047 189 A HN 1.668 nan 8.150 nan 0.000 0.487 190 T N -0.490 114.132 114.554 0.112 0.000 2.881 190 T HA 0.361 4.710 4.350 -0.001 0.000 0.270 190 T C 1.102 175.831 174.700 0.048 0.000 1.068 190 T CA 1.135 63.310 62.100 0.124 0.000 1.131 190 T CB -0.860 68.021 68.868 0.023 0.000 0.871 190 T HN 2.652 nan 8.240 nan 0.000 0.479 191 G N -0.365 108.419 108.800 -0.028 0.000 2.719 191 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 191 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 191 G C 0.709 175.526 174.900 -0.139 0.000 1.201 191 G CA -0.319 44.727 45.100 -0.089 0.000 0.768 191 G HN 1.064 nan 8.290 nan 0.000 0.629 192 C N 0.471 119.683 119.300 -0.146 0.000 2.466 192 C HA 0.194 4.654 4.460 -0.001 0.000 0.278 192 C C 2.964 177.887 174.990 -0.113 0.000 1.288 192 C CA 2.043 60.952 59.018 -0.182 0.000 1.722 192 C CB -1.509 26.163 27.740 -0.113 0.000 2.017 192 C HN 2.138 nan 8.230 nan 0.000 0.488 193 V N 2.100 121.984 119.914 -0.051 0.000 2.626 193 V HA 0.096 4.215 4.120 -0.001 0.000 0.252 193 V C 2.620 178.712 176.094 -0.004 0.000 1.067 193 V CA 2.209 64.541 62.300 0.054 0.000 1.081 193 V CB -1.258 30.609 31.823 0.074 0.000 0.686 193 V HN 0.601 nan 8.190 nan 0.000 0.468 194 A N 0.401 123.179 122.820 -0.070 0.000 1.897 194 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 194 A C 2.335 179.880 177.584 -0.065 0.000 1.181 194 A CA 2.327 54.320 52.037 -0.073 0.000 0.620 194 A CB -1.153 17.811 19.000 -0.061 0.000 0.821 194 A HN 0.559 nan 8.150 nan 0.000 0.443 195 T N 0.209 114.706 114.554 -0.094 0.000 2.737 195 T HA 0.037 4.387 4.350 -0.001 0.000 0.265 195 T C 2.272 176.930 174.700 -0.070 0.000 1.038 195 T CA 1.490 63.526 62.100 -0.106 0.000 1.144 195 T CB -0.438 68.283 68.868 -0.245 0.000 0.866 195 T HN 0.560 nan 8.240 nan 0.000 0.434 196 A N 1.247 124.017 122.820 -0.084 0.000 1.933 196 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 196 A C 2.534 180.116 177.584 -0.002 0.000 1.175 196 A CA 2.109 54.101 52.037 -0.076 0.000 0.628 196 A CB -1.227 17.702 19.000 -0.118 0.000 0.814 196 A HN 0.472 nan 8.150 nan 0.000 0.444 197 T N 0.167 114.739 114.554 0.031 0.000 2.737 197 T HA 0.021 4.370 4.350 -0.001 0.000 0.265 197 T C 2.262 176.923 174.700 -0.065 0.000 1.038 197 T CA 1.523 63.603 62.100 -0.034 0.000 1.144 197 T CB -0.464 68.332 68.868 -0.121 0.000 0.866 197 T HN 0.596 nan 8.240 nan 0.000 0.434 198 A N 1.582 124.389 122.820 -0.022 0.000 1.908 198 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 198 A C 2.289 179.973 177.584 0.167 0.000 1.181 198 A CA 1.573 53.654 52.037 0.073 0.000 0.627 198 A CB -0.651 18.430 19.000 0.135 0.000 0.818 198 A HN 0.576 nan 8.150 nan 0.000 0.445 199 Q N -0.531 119.307 119.800 0.064 0.000 2.084 199 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 199 Q C 2.061 177.998 176.000 -0.105 0.000 0.978 199 Q CA 1.567 57.267 55.803 -0.172 0.000 0.844 199 Q CB -0.377 28.195 28.738 -0.277 0.000 0.898 199 Q HN 0.765 nan 8.270 nan 0.000 0.426 200 I N 0.299 120.832 120.570 -0.061 0.000 2.286 200 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 200 I C 2.375 178.554 176.117 0.104 0.000 1.115 200 I CA 1.097 62.391 61.300 -0.009 0.000 1.392 200 I CB -0.236 37.760 38.000 -0.007 0.000 1.065 200 I HN 0.256 nan 8.210 nan 0.000 0.418 201 M N 0.290 119.915 119.600 0.041 0.000 2.175 201 M HA -0.187 4.293 4.480 -0.001 0.000 0.264 201 M C 2.322 178.542 176.300 -0.133 0.000 1.063 201 M CA 1.512 56.837 55.300 0.043 0.000 1.119 201 M CB -0.287 32.295 32.600 -0.031 0.000 1.377 201 M HN 0.019 nan 8.290 nan 0.000 0.415 202 K N 0.284 120.673 120.400 -0.019 0.000 2.155 202 K HA -0.173 4.146 4.320 -0.001 0.000 0.203 202 K C 1.707 178.200 176.600 -0.178 0.000 1.052 202 K CA 1.420 57.682 56.287 -0.041 0.000 0.948 202 K CB -0.719 31.922 32.500 0.235 0.000 0.728 202 K HN 0.318 nan 8.250 nan 0.000 0.448 203 Y N 0.363 120.510 120.300 -0.254 0.000 2.274 203 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 203 Y C 1.465 177.114 175.900 -0.417 0.000 1.145 203 Y CA 1.995 59.888 58.100 -0.345 0.000 1.203 203 Y CB 0.034 38.237 38.460 -0.428 0.000 0.984 203 Y HN 0.289 nan 8.280 nan 0.000 0.533 204 H N -0.689 118.259 119.070 -0.204 0.000 2.622 204 H HA 0.150 4.706 4.556 -0.001 0.000 0.269 204 H C 0.262 175.335 175.328 -0.425 0.000 0.977 204 H CA 0.509 56.401 56.048 -0.260 0.000 1.179 204 H CB -0.034 29.715 29.762 -0.022 0.000 1.458 204 H HN 0.295 nan 8.280 nan 0.000 0.531 205 N N 0.648 118.961 118.700 -0.646 0.000 2.714 205 N HA -0.274 4.466 4.740 -0.001 0.000 0.252 205 N C -0.895 173.814 175.510 -1.334 0.000 1.014 205 N CA 0.877 53.093 53.050 -1.389 0.000 0.735 205 N CB -1.472 36.615 38.487 -0.667 0.000 0.924 205 N HN 0.470 nan 8.380 nan 0.000 0.540 206 Y N -0.298 119.408 120.300 -0.990 0.000 2.562 206 Y HA 0.560 5.110 4.550 -0.001 0.000 0.345 206 Y C -2.489 173.529 175.900 0.196 0.000 1.045 206 Y CA -1.710 56.220 58.100 -0.283 0.000 1.028 206 Y CB 1.994 40.249 38.460 -0.342 0.000 1.297 206 Y HN -0.103 nan 8.280 nan 0.000 0.463 207 P HA 0.289 nan 4.420 nan 0.000 0.293 207 P C -1.032 176.402 177.300 0.224 0.000 1.304 207 P CA 0.139 62.722 63.100 -0.862 0.000 0.767 207 P CB 1.804 33.186 31.700 -0.530 0.000 1.247 208 N N -1.671 117.106 118.700 0.129 0.000 2.510 208 N HA 0.076 4.815 4.740 -0.001 0.000 0.186 208 N C 0.107 175.695 175.510 0.129 0.000 1.051 208 N CA 0.359 53.581 53.050 0.285 0.000 0.877 208 N CB 0.297 38.912 38.487 0.214 0.000 1.183 208 N HN 0.285 nan 8.380 nan 0.000 0.443 209 K N 0.610 121.041 120.400 0.051 0.000 2.292 209 K HA 0.395 4.714 4.320 -0.001 0.000 0.257 209 K C -0.437 176.172 176.600 0.014 0.000 0.940 209 K CA -0.678 55.597 56.287 -0.020 0.000 0.811 209 K CB 2.151 34.644 32.500 -0.011 0.000 1.120 209 K HN -0.002 nan 8.250 nan 0.000 0.428 210 G N 2.136 110.909 108.800 -0.045 0.000 2.483 210 G HA2 0.079 4.038 3.960 -0.001 0.000 0.248 210 G HA3 0.079 4.038 3.960 -0.001 0.000 0.248 210 G C 0.608 175.509 174.900 0.002 0.000 1.248 210 G CA -0.393 44.747 45.100 0.067 0.000 0.838 210 G HN 0.608 nan 8.290 nan 0.000 0.566 211 L N 0.395 121.620 121.223 0.004 0.000 2.121 211 L HA 0.354 4.694 4.340 -0.001 0.000 0.200 211 L C 1.207 178.059 176.870 -0.030 0.000 1.077 211 L CA 0.932 55.768 54.840 -0.006 0.000 0.766 211 L CB 0.082 42.153 42.059 0.019 0.000 0.931 211 L HN 0.470 nan 8.230 nan 0.000 0.452 212 K N 0.095 120.453 120.400 -0.069 0.000 2.468 212 K HA 0.186 4.505 4.320 -0.001 0.000 0.252 212 K C -1.239 175.323 176.600 -0.064 0.000 0.932 212 K CA -0.806 55.454 56.287 -0.044 0.000 0.794 212 K CB 1.775 34.262 32.500 -0.021 0.000 1.241 212 K HN -0.108 nan 8.250 nan 0.000 0.428 213 D N 1.539 121.926 120.400 -0.022 0.000 2.362 213 D HA 0.047 4.686 4.640 -0.001 0.000 0.238 213 D C -0.858 175.472 176.300 0.049 0.000 1.212 213 D CA 0.718 54.697 54.000 -0.035 0.000 0.902 213 D CB 0.363 41.199 40.800 0.060 0.000 1.180 213 D HN 0.337 nan 8.370 nan 0.000 0.445 214 Y N -0.849 119.356 120.300 -0.159 0.000 2.562 214 Y HA 0.424 4.974 4.550 -0.001 0.000 0.345 214 Y C -0.586 175.339 175.900 0.040 0.000 1.045 214 Y CA -0.453 57.612 58.100 -0.059 0.000 1.028 214 Y CB 2.305 40.710 38.460 -0.093 0.000 1.297 214 Y HN 0.287 nan 8.280 nan 0.000 0.463 215 T N 4.040 118.315 114.554 -0.465 0.000 2.889 215 T HA 0.664 5.013 4.350 -0.001 0.000 0.315 215 T C -2.162 172.451 174.700 -0.145 0.000 1.291 215 T CA -0.327 61.727 62.100 -0.078 0.000 1.028 215 T CB 0.849 69.744 68.868 0.045 0.000 1.235 215 T HN 0.760 nan 8.240 nan 0.000 0.491 216 Y N -0.920 119.329 120.300 -0.085 0.000 2.677 216 Y HA 0.702 5.252 4.550 -0.000 0.000 0.334 216 Y C -1.110 174.803 175.900 0.021 0.000 1.196 216 Y CA -1.076 57.000 58.100 -0.040 0.000 1.059 216 Y CB 1.020 39.529 38.460 0.082 0.000 1.315 216 Y HN 0.494 nan 8.280 nan 0.000 0.455 217 T N 3.834 118.382 114.554 -0.009 0.000 2.771 217 T HA 0.369 4.719 4.350 -0.001 0.000 0.281 217 T C -0.636 174.062 174.700 -0.003 0.000 0.982 217 T CA -0.489 61.564 62.100 -0.080 0.000 0.978 217 T CB 0.945 69.817 68.868 0.008 0.000 0.930 217 T HN 0.703 nan 8.240 nan 0.000 0.447 218 L N 3.662 124.836 121.223 -0.081 0.000 2.525 218 L HA 0.148 4.488 4.340 -0.001 0.000 0.278 218 L C 0.889 177.878 176.870 0.197 0.000 1.218 218 L CA 0.530 55.425 54.840 0.092 0.000 0.878 218 L CB 0.552 42.644 42.059 0.056 0.000 1.127 218 L HN 0.686 nan 8.230 nan 0.000 0.492 219 S N 1.905 117.730 115.700 0.208 0.000 2.593 219 S HA -0.045 4.425 4.470 -0.001 0.000 0.300 219 S C 1.441 176.072 174.600 0.052 0.000 1.267 219 S CA 0.243 58.521 58.200 0.130 0.000 1.065 219 S CB 0.315 63.587 63.200 0.121 0.000 0.807 219 S HN 0.874 nan 8.310 nan 0.000 0.499 220 S N 3.469 119.112 115.700 -0.094 0.000 2.507 220 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 220 S C 1.017 175.340 174.600 -0.463 0.000 0.988 220 S CA 0.876 58.821 58.200 -0.424 0.000 0.944 220 S CB -0.608 62.431 63.200 -0.269 0.000 0.762 220 S HN 0.926 nan 8.310 nan 0.000 0.526 221 N N 1.322 119.931 118.700 -0.153 0.000 2.322 221 N HA 0.059 4.799 4.740 -0.001 0.000 0.194 221 N C -0.067 175.462 175.510 0.031 0.000 1.126 221 N CA -0.305 52.702 53.050 -0.072 0.000 0.845 221 N CB -0.545 37.927 38.487 -0.025 0.000 0.976 221 N HN 0.262 nan 8.380 nan 0.000 0.475 222 N N 2.053 120.836 118.700 0.138 0.000 2.452 222 N HA 0.044 4.784 4.740 -0.001 0.000 0.266 222 N C -1.590 174.106 175.510 0.310 0.000 1.209 222 N CA -1.038 52.205 53.050 0.322 0.000 0.929 222 N CB 1.138 39.937 38.487 0.519 0.000 1.063 222 N HN 0.151 nan 8.380 nan 0.000 0.472 223 P HA 0.008 nan 4.420 nan 0.000 0.251 223 P C 0.142 177.233 177.300 -0.348 0.000 1.223 223 P CA 0.667 63.649 63.100 -0.197 0.000 0.796 223 P CB 0.048 31.505 31.700 -0.405 0.000 1.068 224 Y N -1.101 119.183 120.300 -0.026 0.000 2.466 224 Y HA 0.270 4.819 4.550 -0.000 0.000 0.272 224 Y C 0.802 176.215 175.900 -0.810 0.000 1.169 224 Y CA 0.003 57.872 58.100 -0.385 0.000 1.285 224 Y CB -0.193 37.975 38.460 -0.487 0.000 1.078 224 Y HN -0.207 nan 8.280 nan 0.000 0.523 225 F N -0.681 119.313 119.950 0.075 0.000 2.613 225 F HA 0.365 4.892 4.527 -0.001 0.000 0.314 225 F C -0.120 175.505 175.800 -0.292 0.000 1.075 225 F CA -1.669 56.273 58.000 -0.097 0.000 0.945 225 F CB 1.000 39.918 39.000 -0.135 0.000 1.310 225 F HN -0.270 nan 8.300 nan 0.000 0.467 226 N N 0.688 119.347 118.700 -0.068 0.000 2.530 226 N HA 0.189 4.929 4.740 -0.001 0.000 0.277 226 N C -0.918 174.410 175.510 -0.304 0.000 1.168 226 N CA -0.190 52.793 53.050 -0.111 0.000 0.979 226 N CB 0.626 39.101 38.487 -0.019 0.000 1.141 226 N HN 0.531 nan 8.380 nan 0.000 0.459 227 H N 0.552 119.669 119.070 0.078 0.000 2.621 227 H HA 0.401 4.957 4.556 -0.001 0.000 0.360 227 H C -1.538 173.809 175.328 0.032 0.000 1.163 227 H CA -1.080 55.002 56.048 0.057 0.000 1.194 227 H CB 1.293 31.087 29.762 0.054 0.000 1.649 227 H HN 0.486 nan 8.280 nan 0.000 0.532 228 P HA 0.272 nan 4.420 nan 0.000 0.274 228 P C -0.846 176.480 177.300 0.044 0.000 1.246 228 P CA -0.605 62.576 63.100 0.135 0.000 0.795 228 P CB 1.447 33.190 31.700 0.071 0.000 1.006 229 K N 1.502 121.921 120.400 0.033 0.000 2.578 229 K HA 0.340 4.660 4.320 -0.001 0.000 0.250 229 K C -1.039 175.491 176.600 -0.116 0.000 0.955 229 K CA -0.420 55.824 56.287 -0.071 0.000 0.825 229 K CB 0.714 33.130 32.500 -0.141 0.000 1.151 229 K HN 0.306 nan 8.250 nan 0.000 0.432 230 N N 4.815 123.439 118.700 -0.127 0.000 2.392 230 N HA 0.387 5.126 4.740 -0.001 0.000 0.283 230 N C -1.194 174.210 175.510 -0.177 0.000 1.003 230 N CA -0.580 52.373 53.050 -0.162 0.000 0.892 230 N CB 1.424 39.857 38.487 -0.091 0.000 1.193 230 N HN 0.305 nan 8.380 nan 0.000 0.487 231 L N 2.253 123.300 121.223 -0.293 0.000 2.325 231 L HA 0.573 4.912 4.340 -0.001 0.000 0.278 231 L C -0.482 176.436 176.870 0.078 0.000 1.023 231 L CA -0.678 54.072 54.840 -0.151 0.000 0.811 231 L CB 0.904 42.818 42.059 -0.241 0.000 1.249 231 L HN 0.431 nan 8.230 nan 0.000 0.431 232 F N 2.198 122.144 119.950 -0.007 0.000 2.556 232 F HA 0.835 5.361 4.527 -0.001 0.000 0.314 232 F C -0.766 175.082 175.800 0.080 0.000 1.106 232 F CA -0.765 57.260 58.000 0.042 0.000 0.911 232 F CB 1.589 40.586 39.000 -0.005 0.000 1.190 232 F HN 0.511 nan 8.300 nan 0.000 0.448 233 A N 4.260 126.676 122.820 -0.675 0.000 2.304 233 A HA 0.718 5.037 4.320 -0.001 0.000 0.314 233 A C -0.385 176.646 177.584 -0.920 0.000 1.187 233 A CA -0.288 51.434 52.037 -0.525 0.000 0.810 233 A CB 0.730 19.637 19.000 -0.155 0.000 1.183 233 A HN 1.329 nan 8.150 nan 0.000 0.487 234 A N 3.391 125.807 122.820 -0.673 0.000 3.117 234 A HA 0.378 4.698 4.320 -0.001 0.000 0.255 234 A C 1.127 178.598 177.584 -0.188 0.000 1.583 234 A CA -0.237 51.568 52.037 -0.386 0.000 1.234 234 A CB -1.152 17.847 19.000 -0.002 0.000 1.076 234 A HN 0.850 nan 8.150 nan 0.000 0.653 235 I N 0.521 120.971 120.570 -0.199 0.000 2.143 235 I HA -0.364 3.806 4.170 -0.001 0.000 0.245 235 I C 2.889 178.937 176.117 -0.114 0.000 1.068 235 I CA 2.030 63.259 61.300 -0.117 0.000 1.326 235 I CB -0.338 37.555 38.000 -0.179 0.000 1.028 235 I HN 0.677 nan 8.210 nan 0.000 0.412 236 S N 0.068 115.714 115.700 -0.091 0.000 2.440 236 S HA -0.210 4.260 4.470 -0.001 0.000 0.240 236 S C 1.756 176.322 174.600 -0.058 0.000 1.014 236 S CA 1.762 59.928 58.200 -0.055 0.000 0.980 236 S CB -0.913 62.277 63.200 -0.017 0.000 0.775 236 S HN 0.649 nan 8.310 nan 0.000 0.499 237 T N -1.255 113.256 114.554 -0.071 0.000 3.134 237 T HA 0.354 4.704 4.350 -0.001 0.000 0.260 237 T C 0.533 175.153 174.700 -0.134 0.000 1.027 237 T CA -0.752 61.305 62.100 -0.072 0.000 0.913 237 T CB -0.089 68.759 68.868 -0.033 0.000 1.046 237 T HN 0.171 nan 8.240 nan 0.000 0.553 238 R N 1.723 122.088 120.500 -0.224 0.000 2.490 238 R HA 0.360 4.700 4.340 -0.001 0.000 0.278 238 R C -0.165 175.881 176.300 -0.423 0.000 1.069 238 R CA -0.228 55.622 56.100 -0.416 0.000 1.080 238 R CB 0.623 30.458 30.300 -0.774 0.000 1.030 238 R HN 0.352 nan 8.270 nan 0.000 0.491 239 Q N 2.963 122.524 119.800 -0.399 0.000 2.965 239 Q HA 0.168 4.508 4.340 -0.001 0.000 0.288 239 Q C -1.062 174.795 176.000 -0.239 0.000 0.974 239 Q CA -0.327 55.333 55.803 -0.239 0.000 0.849 239 Q CB 0.817 29.481 28.738 -0.124 0.000 1.280 239 Q HN 0.532 nan 8.270 nan 0.000 0.441 240 Y N 1.594 121.817 120.300 -0.129 0.000 2.815 240 Y HA -0.092 4.457 4.550 -0.001 0.000 0.346 240 Y C 1.272 176.929 175.900 -0.405 0.000 1.267 240 Y CA 0.157 58.039 58.100 -0.363 0.000 1.604 240 Y CB 0.255 38.427 38.460 -0.479 0.000 1.218 240 Y HN 0.272 nan 8.280 nan 0.000 0.527 241 N N 4.546 123.119 118.700 -0.211 0.000 2.521 241 N HA -0.017 4.723 4.740 -0.001 0.000 0.236 241 N C -0.377 175.038 175.510 -0.159 0.000 1.067 241 N CA -0.448 52.535 53.050 -0.113 0.000 0.939 241 N CB 0.196 38.654 38.487 -0.047 0.000 1.201 241 N HN 0.671 nan 8.380 nan 0.000 0.511 242 W N 2.427 123.790 121.300 0.104 0.000 3.109 242 W HA 0.123 4.783 4.660 -0.001 0.000 0.242 242 W C 1.385 177.946 176.519 0.069 0.000 1.318 242 W CA -0.196 57.202 57.345 0.088 0.000 1.491 242 W CB -0.284 29.224 29.460 0.080 0.000 1.120 242 W HN 0.550 nan 8.180 nan 0.000 0.715 243 N N -0.353 118.456 118.700 0.183 0.000 2.388 243 N HA -0.061 4.678 4.740 -0.001 0.000 0.176 243 N C 1.400 176.960 175.510 0.084 0.000 1.062 243 N CA 0.255 53.380 53.050 0.125 0.000 0.895 243 N CB 0.087 38.628 38.487 0.090 0.000 1.018 243 N HN 0.065 nan 8.380 nan 0.000 0.456 244 N N 0.753 119.489 118.700 0.059 0.000 2.409 244 N HA 0.120 4.859 4.740 -0.001 0.000 0.174 244 N C 0.132 175.697 175.510 0.091 0.000 1.037 244 N CA 0.393 53.470 53.050 0.045 0.000 0.898 244 N CB 0.639 39.132 38.487 0.011 0.000 1.010 244 N HN 0.166 nan 8.380 nan 0.000 0.445 245 I N 3.016 123.640 120.570 0.089 0.000 2.227 245 I HA 0.094 4.263 4.170 -0.001 0.000 0.297 245 I C 0.144 176.445 176.117 0.306 0.000 1.173 245 I CA -0.267 61.139 61.300 0.176 0.000 1.356 245 I CB -0.369 37.640 38.000 0.016 0.000 1.485 245 I HN -0.141 nan 8.210 nan 0.000 0.604 246 L N 7.100 128.459 121.223 0.227 0.000 2.472 246 L HA 0.088 4.427 4.340 -0.001 0.000 0.273 246 L C -0.868 176.199 176.870 0.328 0.000 1.254 246 L CA -1.025 53.860 54.840 0.075 0.000 0.823 246 L CB -0.281 41.545 42.059 -0.389 0.000 1.096 246 L HN 0.318 nan 8.230 nan 0.000 0.521 247 P HA -0.018 nan 4.420 nan 0.000 0.236 247 P C 0.312 177.879 177.300 0.445 0.000 1.177 247 P CA 0.801 64.066 63.100 0.276 0.000 0.773 247 P CB 0.515 32.273 31.700 0.096 0.000 0.878 248 T N -1.668 113.118 114.554 0.387 0.000 2.893 248 T HA 0.460 4.810 4.350 -0.001 0.000 0.337 248 T C -2.265 172.540 174.700 0.174 0.000 1.587 248 T CA -0.490 61.909 62.100 0.499 0.000 1.066 248 T CB 0.691 69.789 68.868 0.384 0.000 1.414 248 T HN -0.289 nan 8.240 nan 0.000 0.488 249 Y N 1.526 121.963 120.300 0.228 0.000 2.446 249 Y HA 0.545 5.094 4.550 -0.001 0.000 0.345 249 Y C 1.413 177.362 175.900 0.083 0.000 0.984 249 Y CA -0.563 57.565 58.100 0.047 0.000 1.058 249 Y CB 2.426 40.766 38.460 -0.201 0.000 1.220 249 Y HN 0.723 nan 8.280 nan 0.000 0.455 250 S N -0.189 115.594 115.700 0.139 0.000 2.512 250 S HA 0.332 4.801 4.470 -0.001 0.000 0.216 250 S C 1.354 176.016 174.600 0.103 0.000 1.006 250 S CA 0.403 58.673 58.200 0.116 0.000 0.915 250 S CB 0.105 63.346 63.200 0.069 0.000 0.824 250 S HN 1.431 nan 8.310 nan 0.000 0.497 251 G N 1.658 110.522 108.800 0.106 0.000 2.175 251 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 251 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 251 G C 0.759 175.689 174.900 0.051 0.000 0.982 251 G CA 0.168 45.310 45.100 0.069 0.000 0.641 251 G HN 0.514 nan 8.290 nan 0.000 0.527 252 R N 0.127 120.656 120.500 0.048 0.000 2.362 252 R HA 0.254 4.594 4.340 -0.001 0.000 0.227 252 R C 0.411 176.728 176.300 0.028 0.000 0.905 252 R CA -0.115 56.005 56.100 0.032 0.000 1.067 252 R CB 0.256 30.571 30.300 0.025 0.000 1.078 252 R HN 0.431 nan 8.270 nan 0.000 0.516 253 E N 1.207 121.434 120.200 0.044 0.000 2.442 253 E HA -0.053 4.296 4.350 -0.001 0.000 0.260 253 E C 0.619 177.241 176.600 0.036 0.000 1.148 253 E CA 0.207 56.633 56.400 0.043 0.000 0.976 253 E CB 0.456 30.225 29.700 0.114 0.000 0.967 253 E HN 0.112 nan 8.360 nan 0.000 0.454 254 S N 0.780 116.496 115.700 0.028 0.000 2.549 254 S HA 0.139 4.609 4.470 -0.001 0.000 0.260 254 S C 0.830 175.441 174.600 0.017 0.000 1.217 254 S CA -0.325 57.886 58.200 0.018 0.000 1.001 254 S CB 0.217 63.425 63.200 0.012 0.000 1.059 254 S HN 0.430 nan 8.310 nan 0.000 0.537 255 N N -0.064 118.640 118.700 0.006 0.000 2.250 255 N HA 0.035 4.775 4.740 -0.001 0.000 0.181 255 N C 1.676 177.184 175.510 -0.003 0.000 1.017 255 N CA 0.832 53.880 53.050 -0.004 0.000 0.866 255 N CB -0.960 37.523 38.487 -0.007 0.000 0.985 255 N HN 0.387 nan 8.380 nan 0.000 0.429 256 V N 0.880 120.797 119.914 0.005 0.000 2.287 256 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 256 V C 2.136 178.244 176.094 0.023 0.000 1.053 256 V CA 1.652 63.956 62.300 0.006 0.000 1.027 256 V CB -0.545 31.283 31.823 0.007 0.000 0.646 256 V HN 0.261 nan 8.190 nan 0.000 0.447 257 Q N -0.299 119.537 119.800 0.059 0.000 2.079 257 Q HA -0.125 4.215 4.340 -0.001 0.000 0.200 257 Q C 2.332 178.455 176.000 0.205 0.000 0.974 257 Q CA 1.457 57.352 55.803 0.153 0.000 0.840 257 Q CB -0.187 28.644 28.738 0.155 0.000 0.898 257 Q HN 0.578 nan 8.270 nan 0.000 0.430 258 K N -0.096 120.355 120.400 0.085 0.000 2.025 258 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 258 K C 2.087 178.578 176.600 -0.181 0.000 1.049 258 K CA 1.462 57.672 56.287 -0.128 0.000 0.933 258 K CB -0.242 32.194 32.500 -0.107 0.000 0.714 258 K HN 0.200 nan 8.250 nan 0.000 0.438 259 M N 1.755 121.297 119.600 -0.097 0.000 2.082 259 M HA -0.203 4.276 4.480 -0.001 0.000 0.258 259 M C 2.085 178.322 176.300 -0.105 0.000 1.069 259 M CA 2.037 57.281 55.300 -0.093 0.000 1.102 259 M CB -0.505 32.062 32.600 -0.054 0.000 1.336 259 M HN 0.119 nan 8.290 nan 0.000 0.404 260 A N 0.211 122.983 122.820 -0.079 0.000 1.849 260 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 260 A C 2.240 179.735 177.584 -0.147 0.000 1.202 260 A CA 2.385 54.371 52.037 -0.085 0.000 0.629 260 A CB -1.443 17.533 19.000 -0.041 0.000 0.834 260 A HN 0.674 nan 8.150 nan 0.000 0.447 261 I N 0.827 121.269 120.570 -0.213 0.000 2.142 261 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 261 I C 2.787 178.718 176.117 -0.311 0.000 1.078 261 I CA 2.515 63.609 61.300 -0.343 0.000 1.343 261 I CB -0.632 36.922 38.000 -0.744 0.000 1.046 261 I HN 0.485 nan 8.210 nan 0.000 0.405 262 S N -0.310 115.190 115.700 -0.333 0.000 2.402 262 S HA -0.314 4.156 4.470 -0.001 0.000 0.233 262 S C 2.029 176.540 174.600 -0.148 0.000 1.030 262 S CA 1.662 59.716 58.200 -0.243 0.000 1.003 262 S CB -0.931 62.119 63.200 -0.250 0.000 0.813 262 S HN 0.748 nan 8.310 nan 0.000 0.477 263 E N 0.564 120.692 120.200 -0.121 0.000 2.112 263 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 263 E C 2.050 178.643 176.600 -0.012 0.000 0.979 263 E CA 0.816 57.188 56.400 -0.048 0.000 0.814 263 E CB -0.217 29.469 29.700 -0.024 0.000 0.762 263 E HN 0.485 nan 8.360 nan 0.000 0.460 264 L N 0.965 122.139 121.223 -0.081 0.000 1.970 264 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 264 L C 2.313 179.123 176.870 -0.100 0.000 1.071 264 L CA 1.876 56.621 54.840 -0.159 0.000 0.751 264 L CB -0.527 41.353 42.059 -0.299 0.000 0.889 264 L HN 0.219 nan 8.230 nan 0.000 0.432 265 M N -0.535 119.005 119.600 -0.099 0.000 2.144 265 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 265 M C 2.341 178.649 176.300 0.014 0.000 1.067 265 M CA 1.866 57.135 55.300 -0.051 0.000 1.095 265 M CB -1.618 30.949 32.600 -0.055 0.000 1.365 265 M HN 0.524 nan 8.290 nan 0.000 0.406 266 A N 0.131 122.960 122.820 0.015 0.000 1.929 266 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 266 A C 1.778 179.429 177.584 0.111 0.000 1.176 266 A CA 1.600 53.672 52.037 0.058 0.000 0.628 266 A CB -0.470 18.535 19.000 0.009 0.000 0.816 266 A HN 0.406 nan 8.150 nan 0.000 0.444 267 D N -0.113 120.360 120.400 0.123 0.000 2.123 267 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 267 D C 2.083 178.532 176.300 0.248 0.000 0.976 267 D CA 1.341 55.460 54.000 0.197 0.000 0.831 267 D CB -0.521 40.482 40.800 0.338 0.000 0.974 267 D HN 0.229 nan 8.370 nan 0.000 0.469 268 V N 1.283 121.314 119.914 0.195 0.000 2.261 268 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 268 V C 2.626 178.734 176.094 0.023 0.000 1.047 268 V CA 2.062 64.431 62.300 0.116 0.000 1.015 268 V CB -1.172 30.610 31.823 -0.067 0.000 0.642 268 V HN 0.245 nan 8.190 nan 0.000 0.446 269 G N -0.293 108.536 108.800 0.048 0.000 2.469 269 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 269 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 269 G C 1.581 176.488 174.900 0.011 0.000 1.136 269 G CA 1.190 46.310 45.100 0.034 0.000 0.759 269 G HN 0.500 nan 8.290 nan 0.000 0.562 270 I N 1.339 121.986 120.570 0.128 0.000 2.277 270 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 270 I C 3.109 179.118 176.117 -0.179 0.000 1.094 270 I CA 1.205 62.620 61.300 0.191 0.000 1.393 270 I CB -0.214 38.029 38.000 0.405 0.000 1.078 270 I HN 0.315 nan 8.210 nan 0.000 0.417 271 S N 0.948 116.472 115.700 -0.293 0.000 2.441 271 S HA -0.149 4.320 4.470 -0.001 0.000 0.242 271 S C 1.488 175.629 174.600 -0.764 0.000 1.018 271 S CA 1.344 59.066 58.200 -0.797 0.000 0.988 271 S CB -0.961 62.003 63.200 -0.394 0.000 0.778 271 S HN 0.408 nan 8.310 nan 0.000 0.498 272 V N -2.254 117.376 119.914 -0.473 0.000 3.043 272 V HA 0.411 4.531 4.120 -0.001 0.000 0.357 272 V C -0.375 175.450 176.094 -0.449 0.000 1.372 272 V CA -0.130 61.929 62.300 -0.401 0.000 1.214 272 V CB -1.345 30.302 31.823 -0.293 0.000 1.224 272 V HN 0.236 nan 8.190 nan 0.000 0.507 273 D N -0.301 119.671 120.400 -0.715 0.000 2.701 273 D HA -0.233 4.406 4.640 -0.001 0.000 0.235 273 D C 0.175 176.070 176.300 -0.674 0.000 1.155 273 D CA 1.332 54.650 54.000 -1.136 0.000 0.649 273 D CB -1.171 39.327 40.800 -0.502 0.000 1.050 273 D HN 0.617 nan 8.370 nan 0.000 0.425 274 M N 1.041 120.305 119.600 -0.561 0.000 2.338 274 M HA 0.031 4.511 4.480 -0.001 0.000 0.360 274 M C -0.163 175.927 176.300 -0.349 0.000 1.547 274 M CA 0.107 55.111 55.300 -0.494 0.000 1.001 274 M CB 0.443 32.543 32.600 -0.833 0.000 2.008 274 M HN 0.060 nan 8.290 nan 0.000 0.464 275 D N 4.648 124.925 120.400 -0.206 0.000 2.393 275 D HA 0.155 4.794 4.640 -0.001 0.000 0.232 275 D C -1.360 174.912 176.300 -0.046 0.000 1.192 275 D CA 0.140 54.140 54.000 0.001 0.000 0.882 275 D CB -0.054 40.775 40.800 0.048 0.000 1.038 275 D HN 0.520 nan 8.370 nan 0.000 0.499 276 Y N 2.245 122.631 120.300 0.143 0.000 2.309 276 Y HA 0.529 5.079 4.550 -0.001 0.000 0.327 276 Y C 1.402 177.426 175.900 0.208 0.000 1.172 276 Y CA 0.325 58.508 58.100 0.137 0.000 1.280 276 Y CB 1.730 40.230 38.460 0.067 0.000 1.234 276 Y HN 0.498 nan 8.280 nan 0.000 0.512 277 G N 2.202 111.094 108.800 0.155 0.000 2.490 277 G HA2 0.198 4.157 3.960 -0.001 0.000 0.308 277 G HA3 0.198 4.157 3.960 -0.001 0.000 0.308 277 G C -2.651 171.979 174.900 -0.450 0.000 1.286 277 G CA -1.058 43.796 45.100 -0.410 0.000 0.825 277 G HN 0.234 nan 8.290 nan 0.000 0.479 278 P HA -0.005 nan 4.420 nan 0.000 0.220 278 P C 0.718 177.784 177.300 -0.389 0.000 1.144 278 P CA 1.971 64.596 63.100 -0.792 0.000 0.800 278 P CB 0.135 31.015 31.700 -1.368 0.000 0.772 279 S N -3.439 112.097 115.700 -0.273 0.000 2.595 279 S HA 0.674 5.143 4.470 -0.001 0.000 0.281 279 S C -0.762 173.807 174.600 -0.052 0.000 1.117 279 S CA -0.661 57.489 58.200 -0.084 0.000 0.873 279 S CB 1.887 65.069 63.200 -0.030 0.000 1.108 279 S HN -0.221 nan 8.310 nan 0.000 0.477 280 S N 0.388 116.078 115.700 -0.016 0.000 2.557 280 S HA 0.845 5.315 4.470 -0.001 0.000 0.291 280 S C -0.088 174.459 174.600 -0.089 0.000 1.116 280 S CA -0.703 57.462 58.200 -0.057 0.000 0.992 280 S CB 1.542 64.701 63.200 -0.070 0.000 1.028 280 S HN 1.197 nan 8.310 nan 0.000 0.484 281 G N 0.671 109.411 108.800 -0.100 0.000 2.498 281 G HA2 0.734 4.693 3.960 -0.001 0.000 0.312 281 G HA3 0.734 4.693 3.960 -0.001 0.000 0.312 281 G C -1.076 173.739 174.900 -0.142 0.000 1.230 281 G CA -0.637 44.400 45.100 -0.104 0.000 0.968 281 G HN 0.655 nan 8.290 nan 0.000 0.481 282 S N -1.059 114.557 115.700 -0.140 0.000 2.588 282 S HA 0.586 5.055 4.470 -0.001 0.000 0.275 282 S C 1.265 175.790 174.600 -0.125 0.000 1.130 282 S CA 0.435 58.544 58.200 -0.151 0.000 0.855 282 S CB 1.510 64.601 63.200 -0.181 0.000 1.116 282 S HN 1.467 nan 8.310 nan 0.000 0.472 283 A N 2.187 124.936 122.820 -0.118 0.000 1.978 283 A HA 0.385 4.705 4.320 -0.001 0.000 0.220 283 A C 1.712 179.244 177.584 -0.087 0.000 1.170 283 A CA 2.217 54.196 52.037 -0.097 0.000 0.636 283 A CB -1.727 17.220 19.000 -0.088 0.000 0.810 283 A HN 2.336 nan 8.150 nan 0.000 0.448 284 G N -1.967 106.773 108.800 -0.100 0.000 2.603 284 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.245 284 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.245 284 G C 1.121 175.929 174.900 -0.154 0.000 1.195 284 G CA 0.731 45.796 45.100 -0.058 0.000 0.953 284 G HN 0.881 nan 8.290 nan 0.000 0.566 285 S N 0.546 116.210 115.700 -0.059 0.000 2.425 285 S HA -0.322 4.148 4.470 -0.001 0.000 0.256 285 S C 2.795 177.272 174.600 -0.205 0.000 1.101 285 S CA 4.202 62.309 58.200 -0.155 0.000 1.188 285 S CB -0.886 62.316 63.200 0.002 0.000 1.085 285 S HN 2.086 nan 8.310 nan 0.000 0.439 286 S N 1.348 116.974 115.700 -0.125 0.000 2.423 286 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 286 S C 1.751 176.273 174.600 -0.129 0.000 1.014 286 S CA 0.569 58.708 58.200 -0.103 0.000 0.965 286 S CB -0.223 62.941 63.200 -0.061 0.000 0.785 286 S HN 0.368 nan 8.310 nan 0.000 0.495 287 R N 0.631 121.029 120.500 -0.170 0.000 2.112 287 R HA 0.257 4.597 4.340 -0.001 0.000 0.216 287 R C 2.372 178.524 176.300 -0.246 0.000 1.080 287 R CA 0.941 56.925 56.100 -0.193 0.000 0.996 287 R CB -1.253 28.916 30.300 -0.218 0.000 0.902 287 R HN 0.424 nan 8.270 nan 0.000 0.449 288 V N 2.544 122.261 119.914 -0.328 0.000 2.343 288 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 288 V C 2.590 178.483 176.094 -0.335 0.000 1.051 288 V CA 2.318 64.362 62.300 -0.427 0.000 1.036 288 V CB -0.565 30.756 31.823 -0.837 0.000 0.654 288 V HN 0.390 nan 8.190 nan 0.000 0.451 289 Q N 0.799 120.432 119.800 -0.279 0.000 2.083 289 Q HA -0.187 4.153 4.340 -0.001 0.000 0.198 289 Q C 2.226 178.160 176.000 -0.110 0.000 0.969 289 Q CA 1.861 57.555 55.803 -0.181 0.000 0.838 289 Q CB -0.559 28.103 28.738 -0.127 0.000 0.900 289 Q HN 0.525 nan 8.270 nan 0.000 0.436 290 R N 0.185 120.621 120.500 -0.107 0.000 2.115 290 R HA 0.034 4.373 4.340 -0.001 0.000 0.226 290 R C 2.089 178.340 176.300 -0.082 0.000 1.100 290 R CA 1.143 57.202 56.100 -0.069 0.000 0.980 290 R CB -0.379 29.887 30.300 -0.057 0.000 0.875 290 R HN 0.406 nan 8.270 nan 0.000 0.445 291 A N 1.019 123.757 122.820 -0.136 0.000 1.873 291 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 291 A C 2.126 179.705 177.584 -0.007 0.000 1.186 291 A CA 0.963 52.911 52.037 -0.149 0.000 0.616 291 A CB -0.547 18.345 19.000 -0.180 0.000 0.823 291 A HN 0.320 nan 8.150 nan 0.000 0.442 292 L N -0.737 120.493 121.223 0.011 0.000 2.079 292 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 292 L C 2.639 179.618 176.870 0.181 0.000 1.081 292 L CA 1.873 56.741 54.840 0.046 0.000 0.752 292 L CB -0.346 41.581 42.059 -0.221 0.000 0.896 292 L HN 0.388 nan 8.230 nan 0.000 0.433 293 K N -0.448 120.015 120.400 0.106 0.000 2.020 293 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 293 K C 2.054 178.712 176.600 0.096 0.000 1.038 293 K CA 1.109 57.475 56.287 0.132 0.000 0.947 293 K CB -0.034 32.514 32.500 0.080 0.000 0.744 293 K HN 0.251 nan 8.250 nan 0.000 0.442 294 E N 0.597 120.817 120.200 0.033 0.000 2.072 294 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 294 E C 1.656 178.232 176.600 -0.040 0.000 0.982 294 E CA 1.227 57.632 56.400 0.008 0.000 0.803 294 E CB 0.017 29.718 29.700 0.002 0.000 0.755 294 E HN 0.267 nan 8.360 nan 0.000 0.453 295 N N -0.226 118.389 118.700 -0.141 0.000 2.278 295 N HA -0.000 4.740 4.740 -0.001 0.000 0.181 295 N C 0.954 176.243 175.510 -0.369 0.000 1.023 295 N CA 0.725 53.566 53.050 -0.348 0.000 0.862 295 N CB 0.053 38.140 38.487 -0.666 0.000 1.003 295 N HN 0.031 nan 8.380 nan 0.000 0.431 296 F N -0.169 119.834 119.950 0.089 0.000 2.693 296 F HA 0.356 4.883 4.527 -0.001 0.000 0.303 296 F C 1.468 177.403 175.800 0.225 0.000 1.097 296 F CA -0.236 57.862 58.000 0.164 0.000 1.330 296 F CB 0.208 39.312 39.000 0.172 0.000 1.067 296 F HN 0.045 nan 8.300 nan 0.000 0.565 297 G N -0.223 108.762 108.800 0.308 0.000 2.179 297 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.257 297 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.257 297 G C 0.094 175.237 174.900 0.405 0.000 1.010 297 G CA -0.227 45.047 45.100 0.289 0.000 0.736 297 G HN 0.280 nan 8.290 nan 0.000 0.513 298 Y N 0.157 120.613 120.300 0.260 0.000 2.279 298 Y HA 0.331 4.881 4.550 -0.001 0.000 0.350 298 Y C 1.259 177.209 175.900 0.083 0.000 1.288 298 Y CA -0.536 57.682 58.100 0.196 0.000 1.547 298 Y CB 0.251 38.776 38.460 0.109 0.000 1.381 298 Y HN 0.219 nan 8.280 nan 0.000 0.630 299 N N 1.079 119.842 118.700 0.105 0.000 2.441 299 N HA -0.102 4.638 4.740 -0.001 0.000 0.251 299 N C 0.684 176.240 175.510 0.077 0.000 1.242 299 N CA 0.094 53.169 53.050 0.043 0.000 0.898 299 N CB 0.829 39.306 38.487 -0.017 0.000 1.100 299 N HN 0.528 nan 8.380 nan 0.000 0.443 300 Q N 1.090 120.922 119.800 0.054 0.000 2.368 300 Q HA -0.110 4.230 4.340 -0.001 0.000 0.210 300 Q C 1.688 177.733 176.000 0.075 0.000 0.982 300 Q CA 1.086 56.923 55.803 0.058 0.000 0.884 300 Q CB -0.474 28.286 28.738 0.036 0.000 0.933 300 Q HN 0.772 nan 8.270 nan 0.000 0.460 301 S N -0.873 114.874 115.700 0.078 0.000 2.442 301 S HA -0.038 4.432 4.470 -0.001 0.000 0.236 301 S C 1.101 175.823 174.600 0.204 0.000 1.007 301 S CA 0.027 58.303 58.200 0.128 0.000 0.965 301 S CB -0.372 62.880 63.200 0.086 0.000 0.773 301 S HN 0.055 nan 8.310 nan 0.000 0.504 302 V N 5.495 125.478 119.914 0.116 0.000 2.458 302 V HA 0.199 4.319 4.120 -0.001 0.000 0.287 302 V C 0.520 176.666 176.094 0.088 0.000 1.009 302 V CA 0.312 62.642 62.300 0.050 0.000 1.091 302 V CB -1.109 30.735 31.823 0.035 0.000 0.960 302 V HN 0.747 nan 8.190 nan 0.000 0.476 303 H N 3.380 122.438 119.070 -0.021 0.000 3.017 303 H HA 0.481 5.037 4.556 -0.001 0.000 0.346 303 H C -1.028 174.289 175.328 -0.020 0.000 1.286 303 H CA -1.086 54.953 56.048 -0.016 0.000 1.120 303 H CB 1.830 31.596 29.762 0.006 0.000 1.860 303 H HN 0.510 nan 8.280 nan 0.000 0.542 304 Q N 1.561 121.383 119.800 0.038 0.000 2.235 304 Q HA 0.584 4.923 4.340 -0.001 0.000 0.250 304 Q C -0.591 175.495 176.000 0.144 0.000 0.909 304 Q CA -0.864 54.941 55.803 0.005 0.000 0.910 304 Q CB 1.110 29.859 28.738 0.018 0.000 1.223 304 Q HN 0.609 nan 8.270 nan 0.000 0.432 305 I N 0.452 121.094 120.570 0.120 0.000 2.647 305 I HA 0.554 4.723 4.170 -0.001 0.000 0.295 305 I C -1.302 175.031 176.117 0.362 0.000 1.078 305 I CA -1.055 60.433 61.300 0.314 0.000 1.048 305 I CB 2.296 40.477 38.000 0.302 0.000 1.239 305 I HN 0.443 nan 8.210 nan 0.000 0.421 306 N N 4.121 123.045 118.700 0.373 0.000 2.392 306 N HA 0.231 4.970 4.740 -0.001 0.000 0.283 306 N C 0.555 176.000 175.510 -0.108 0.000 1.003 306 N CA -0.673 52.460 53.050 0.137 0.000 0.892 306 N CB 2.346 40.873 38.487 0.066 0.000 1.193 306 N HN 0.681 nan 8.380 nan 0.000 0.487 307 R N 2.823 122.881 120.500 -0.737 0.000 2.140 307 R HA -0.154 4.186 4.340 -0.001 0.000 0.250 307 R C 1.716 177.645 176.300 -0.617 0.000 1.150 307 R CA 2.179 57.404 56.100 -1.457 0.000 0.966 307 R CB -0.975 28.657 30.300 -1.114 0.000 0.869 307 R HN 0.746 nan 8.270 nan 0.000 0.445 308 G N -0.968 107.638 108.800 -0.323 0.000 2.625 308 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.214 308 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.214 308 G C 0.459 175.311 174.900 -0.081 0.000 1.132 308 G CA 0.737 45.730 45.100 -0.179 0.000 0.782 308 G HN 0.356 nan 8.290 nan 0.000 0.538 309 D N -0.701 119.701 120.400 0.004 0.000 2.349 309 D HA 0.210 4.850 4.640 -0.001 0.000 0.214 309 D C -0.170 176.032 176.300 -0.163 0.000 1.063 309 D CA 0.074 54.031 54.000 -0.071 0.000 0.847 309 D CB 0.350 41.084 40.800 -0.110 0.000 0.933 309 D HN 0.229 nan 8.370 nan 0.000 0.513 310 F N 0.158 120.088 119.950 -0.034 0.000 2.611 310 F HA 0.307 4.834 4.527 -0.001 0.000 0.324 310 F C 0.596 176.408 175.800 0.020 0.000 1.061 310 F CA -1.388 56.648 58.000 0.061 0.000 0.954 310 F CB 1.137 40.290 39.000 0.255 0.000 1.301 310 F HN -0.379 nan 8.300 nan 0.000 0.482 311 S N 0.133 116.013 115.700 0.300 0.000 2.586 311 S HA 0.271 4.741 4.470 -0.001 0.000 0.274 311 S C 0.964 175.701 174.600 0.229 0.000 1.281 311 S CA -0.788 57.522 58.200 0.184 0.000 1.035 311 S CB 1.567 64.855 63.200 0.148 0.000 0.962 311 S HN 0.789 nan 8.310 nan 0.000 0.512 312 K N 1.037 121.532 120.400 0.159 0.000 2.107 312 K HA -0.279 4.040 4.320 -0.001 0.000 0.211 312 K C 1.846 178.593 176.600 0.245 0.000 1.049 312 K CA 2.120 58.525 56.287 0.196 0.000 0.927 312 K CB -0.230 32.356 32.500 0.143 0.000 0.714 312 K HN 0.668 nan 8.250 nan 0.000 0.452 313 Q N 0.430 120.348 119.800 0.196 0.000 2.123 313 Q HA -0.096 4.243 4.340 -0.001 0.000 0.199 313 Q C 1.628 177.751 176.000 0.204 0.000 0.966 313 Q CA 1.546 57.457 55.803 0.181 0.000 0.845 313 Q CB -0.044 28.775 28.738 0.136 0.000 0.907 313 Q HN 0.329 nan 8.270 nan 0.000 0.439 314 D N -0.850 119.702 120.400 0.252 0.000 2.178 314 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 314 D C 1.132 177.602 176.300 0.284 0.000 0.974 314 D CA 0.525 54.709 54.000 0.306 0.000 0.841 314 D CB -0.204 40.847 40.800 0.418 0.000 0.953 314 D HN 0.373 nan 8.370 nan 0.000 0.478 315 W N 1.664 122.985 121.300 0.035 0.000 2.409 315 W HA -0.119 4.540 4.660 -0.001 0.000 0.299 315 W C 1.474 177.910 176.519 -0.138 0.000 1.203 315 W CA 0.891 58.107 57.345 -0.215 0.000 1.298 315 W CB 0.207 29.617 29.460 -0.083 0.000 1.127 315 W HN 0.006 nan 8.180 nan 0.000 0.528 316 E N 0.503 120.783 120.200 0.133 0.000 2.072 316 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 316 E C 2.376 178.976 176.600 -0.000 0.000 0.985 316 E CA 1.153 57.595 56.400 0.070 0.000 0.801 316 E CB -0.486 29.365 29.700 0.253 0.000 0.750 316 E HN 0.220 nan 8.360 nan 0.000 0.452 317 A N 1.606 124.446 122.820 0.034 0.000 1.978 317 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 317 A C 2.135 179.685 177.584 -0.056 0.000 1.170 317 A CA 1.257 53.310 52.037 0.027 0.000 0.636 317 A CB -0.304 18.739 19.000 0.071 0.000 0.810 317 A HN 0.139 nan 8.150 nan 0.000 0.448 318 Q N -0.401 119.289 119.800 -0.183 0.000 2.046 318 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 318 Q C 2.202 178.021 176.000 -0.301 0.000 0.975 318 Q CA 1.473 57.110 55.803 -0.277 0.000 0.836 318 Q CB -0.323 28.091 28.738 -0.540 0.000 0.896 318 Q HN 0.794 nan 8.270 nan 0.000 0.428 319 I N 1.066 121.393 120.570 -0.405 0.000 2.202 319 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 319 I C 1.722 177.746 176.117 -0.155 0.000 1.091 319 I CA 0.954 62.029 61.300 -0.375 0.000 1.368 319 I CB -0.415 37.216 38.000 -0.615 0.000 1.058 319 I HN 0.072 nan 8.210 nan 0.000 0.410 320 D N 1.295 121.675 120.400 -0.034 0.000 2.123 320 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 320 D C 2.061 178.373 176.300 0.020 0.000 0.992 320 D CA 1.316 55.362 54.000 0.076 0.000 0.833 320 D CB -0.269 40.596 40.800 0.109 0.000 0.954 320 D HN 0.303 nan 8.370 nan 0.000 0.455 321 K N 0.781 121.172 120.400 -0.014 0.000 2.032 321 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 321 K C 1.856 178.444 176.600 -0.019 0.000 1.048 321 K CA 1.143 57.424 56.287 -0.010 0.000 0.927 321 K CB 0.162 32.653 32.500 -0.014 0.000 0.712 321 K HN -0.065 nan 8.250 nan 0.000 0.441 322 E N 1.030 121.196 120.200 -0.056 0.000 2.038 322 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 322 E C 2.167 178.745 176.600 -0.035 0.000 1.000 322 E CA 1.296 57.661 56.400 -0.059 0.000 0.803 322 E CB -0.328 29.302 29.700 -0.117 0.000 0.750 322 E HN 0.401 nan 8.360 nan 0.000 0.448 323 L N 1.299 122.502 121.223 -0.033 0.000 2.131 323 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 323 L C 2.656 179.532 176.870 0.010 0.000 1.092 323 L CA 1.343 56.174 54.840 -0.014 0.000 0.759 323 L CB -0.669 41.407 42.059 0.027 0.000 0.903 323 L HN 0.137 nan 8.230 nan 0.000 0.435 324 S N -0.322 115.390 115.700 0.019 0.000 2.440 324 S HA -0.229 4.240 4.470 -0.001 0.000 0.238 324 S C 1.591 176.206 174.600 0.026 0.000 1.010 324 S CA 1.009 59.225 58.200 0.026 0.000 0.972 324 S CB -0.244 62.972 63.200 0.026 0.000 0.774 324 S HN 0.578 nan 8.310 nan 0.000 0.501 325 Q N 0.813 120.627 119.800 0.023 0.000 2.204 325 Q HA 0.261 4.601 4.340 -0.001 0.000 0.209 325 Q C -0.653 175.384 176.000 0.061 0.000 0.861 325 Q CA -0.393 55.432 55.803 0.036 0.000 0.971 325 Q CB 0.044 28.800 28.738 0.031 0.000 1.095 325 Q HN 0.493 nan 8.270 nan 0.000 0.486 326 N N 2.416 121.146 118.700 0.049 0.000 2.688 326 N HA -0.182 4.558 4.740 -0.001 0.000 0.258 326 N C -1.087 174.490 175.510 0.112 0.000 1.016 326 N CA 1.020 54.114 53.050 0.074 0.000 0.747 326 N CB -0.988 37.594 38.487 0.159 0.000 0.895 326 N HN 0.506 nan 8.380 nan 0.000 0.543 327 Q N -0.595 119.211 119.800 0.011 0.000 2.533 327 Q HA 0.321 4.661 4.340 -0.001 0.000 0.251 327 Q C -2.562 173.382 176.000 -0.094 0.000 0.966 327 Q CA -1.391 54.449 55.803 0.061 0.000 0.714 327 Q CB 2.071 30.862 28.738 0.087 0.000 1.284 327 Q HN 0.088 nan 8.270 nan 0.000 0.478 328 P HA -0.046 nan 4.420 nan 0.000 0.270 328 P C -0.778 176.432 177.300 -0.150 0.000 1.221 328 P CA -0.102 62.834 63.100 -0.272 0.000 0.788 328 P CB 0.689 32.146 31.700 -0.405 0.000 0.904 329 V N 2.029 121.841 119.914 -0.169 0.000 2.448 329 V HA 0.210 4.330 4.120 -0.001 0.000 0.295 329 V C -0.549 175.457 176.094 -0.148 0.000 1.025 329 V CA -0.655 61.557 62.300 -0.148 0.000 0.859 329 V CB 1.042 32.753 31.823 -0.187 0.000 0.988 329 V HN 0.395 nan 8.190 nan 0.000 0.431 330 Y N 5.757 125.933 120.300 -0.205 0.000 2.442 330 Y HA 0.459 5.008 4.550 -0.001 0.000 0.330 330 Y C -0.907 174.852 175.900 -0.235 0.000 1.129 330 Y CA 0.084 58.049 58.100 -0.225 0.000 1.365 330 Y CB 0.430 38.758 38.460 -0.220 0.000 1.233 330 Y HN 0.640 nan 8.280 nan 0.000 0.529 331 Y N 5.625 125.241 120.300 -1.140 0.000 2.562 331 Y HA 0.405 4.955 4.550 -0.001 0.000 0.345 331 Y C -1.118 173.977 175.900 -1.342 0.000 1.045 331 Y CA -0.722 56.770 58.100 -1.013 0.000 1.028 331 Y CB 1.583 39.465 38.460 -0.962 0.000 1.297 331 Y HN 0.727 nan 8.280 nan 0.000 0.463 332 Q N 2.495 121.881 119.800 -0.690 0.000 2.685 332 Q HA 0.759 5.098 4.340 -0.001 0.000 0.301 332 Q C -1.869 174.093 176.000 -0.062 0.000 0.924 332 Q CA -1.310 54.241 55.803 -0.420 0.000 0.755 332 Q CB 2.161 30.743 28.738 -0.259 0.000 1.470 332 Q HN 0.890 nan 8.270 nan 0.000 0.434 333 G N 0.445 109.343 108.800 0.164 0.000 2.530 333 G HA2 0.546 4.505 3.960 -0.001 0.000 0.316 333 G HA3 0.546 4.505 3.960 -0.001 0.000 0.316 333 G C -0.954 174.104 174.900 0.264 0.000 1.298 333 G CA -0.646 44.622 45.100 0.281 0.000 0.948 333 G HN 0.394 nan 8.290 nan 0.000 0.486 334 V N 1.329 121.359 119.914 0.194 0.000 2.546 334 V HA 0.819 4.938 4.120 -0.001 0.000 0.284 334 V C 0.949 177.085 176.094 0.069 0.000 1.050 334 V CA 0.314 62.657 62.300 0.072 0.000 0.981 334 V CB 0.917 32.720 31.823 -0.033 0.000 0.990 334 V HN 1.023 nan 8.190 nan 0.000 0.474 335 G N 2.705 111.509 108.800 0.007 0.000 2.866 335 G HA2 0.517 4.477 3.960 -0.001 0.000 0.289 335 G HA3 0.517 4.477 3.960 -0.001 0.000 0.289 335 G C -0.030 174.838 174.900 -0.053 0.000 1.396 335 G CA -0.560 44.587 45.100 0.078 0.000 0.848 335 G HN 0.502 nan 8.290 nan 0.000 0.515 336 K N -0.405 119.995 120.400 -0.001 0.000 1.965 336 K HA -0.114 4.206 4.320 -0.001 0.000 0.218 336 K C 2.546 179.122 176.600 -0.040 0.000 1.048 336 K CA 2.088 58.360 56.287 -0.026 0.000 0.960 336 K CB -0.910 31.597 32.500 0.011 0.000 0.732 336 K HN 0.598 nan 8.250 nan 0.000 0.444 337 V N -1.762 118.145 119.914 -0.012 0.000 3.362 337 V HA 0.071 4.191 4.120 -0.001 0.000 0.275 337 V C 0.887 176.912 176.094 -0.116 0.000 1.208 337 V CA 0.890 63.172 62.300 -0.030 0.000 1.195 337 V CB -1.871 29.967 31.823 0.026 0.000 0.843 337 V HN 0.476 nan 8.190 nan 0.000 0.556 338 G N -1.253 107.442 108.800 -0.175 0.000 2.409 338 G HA2 0.305 4.264 3.960 -0.001 0.000 0.421 338 G HA3 0.305 4.264 3.960 -0.001 0.000 0.421 338 G C -0.083 174.621 174.900 -0.328 0.000 1.259 338 G CA -0.367 44.609 45.100 -0.206 0.000 1.011 338 G HN 1.408 nan 8.290 nan 0.000 0.497 339 G N -0.631 108.033 108.800 -0.227 0.000 2.333 339 G HA2 0.535 4.494 3.960 -0.001 0.000 0.290 339 G HA3 0.535 4.494 3.960 -0.001 0.000 0.290 339 G C -0.065 174.724 174.900 -0.184 0.000 1.150 339 G CA -0.332 44.661 45.100 -0.177 0.000 0.895 339 G HN 0.713 nan 8.290 nan 0.000 0.444 340 H N 2.317 121.424 119.070 0.061 0.000 2.855 340 H HA 0.329 4.884 4.556 -0.001 0.000 0.238 340 H C 0.988 176.371 175.328 0.092 0.000 1.847 340 H CA 0.050 56.170 56.048 0.120 0.000 1.368 340 H CB 0.013 29.892 29.762 0.194 0.000 1.758 340 H HN 0.588 nan 8.280 nan 0.000 0.546 341 A N 2.368 125.202 122.820 0.024 0.000 2.296 341 A HA 0.618 4.938 4.320 -0.001 0.000 0.264 341 A C -0.113 177.381 177.584 -0.150 0.000 1.097 341 A CA -0.133 51.733 52.037 -0.285 0.000 0.811 341 A CB 0.376 19.154 19.000 -0.370 0.000 1.072 341 A HN 0.561 nan 8.150 nan 0.000 0.495 342 F N -2.945 116.742 119.950 -0.437 0.000 3.250 342 F HA 0.620 5.146 4.527 -0.001 0.000 0.326 342 F C -1.330 174.145 175.800 -0.542 0.000 1.154 342 F CA -1.279 56.430 58.000 -0.486 0.000 0.870 342 F CB 0.696 39.314 39.000 -0.637 0.000 1.476 342 F HN 0.398 nan 8.300 nan 0.000 0.491 343 V N 1.936 121.728 119.914 -0.202 0.000 2.656 343 V HA 0.523 4.642 4.120 -0.001 0.000 0.307 343 V C -0.597 175.328 176.094 -0.282 0.000 1.051 343 V CA -0.673 61.460 62.300 -0.279 0.000 0.893 343 V CB 1.841 33.500 31.823 -0.272 0.000 0.999 343 V HN 0.674 nan 8.190 nan 0.000 0.426 344 I N 4.591 125.004 120.570 -0.262 0.000 2.354 344 I HA 0.400 4.570 4.170 -0.001 0.000 0.286 344 I C -0.283 175.716 176.117 -0.197 0.000 1.007 344 I CA -0.099 61.055 61.300 -0.243 0.000 1.167 344 I CB 1.591 39.428 38.000 -0.271 0.000 1.320 344 I HN 0.863 nan 8.210 nan 0.000 0.458 345 D N 4.405 124.713 120.400 -0.154 0.000 2.620 345 D HA 0.323 4.962 4.640 -0.001 0.000 0.260 345 D C 0.037 176.323 176.300 -0.023 0.000 1.367 345 D CA -0.227 53.690 54.000 -0.138 0.000 0.805 345 D CB 0.968 41.636 40.800 -0.221 0.000 1.096 345 D HN 0.556 nan 8.370 nan 0.000 0.488 346 G N -0.854 107.996 108.800 0.084 0.000 2.488 346 G HA2 0.668 4.627 3.960 -0.001 0.000 0.301 346 G HA3 0.668 4.627 3.960 -0.001 0.000 0.301 346 G C -1.971 173.119 174.900 0.315 0.000 1.339 346 G CA -0.295 44.903 45.100 0.163 0.000 0.803 346 G HN 0.590 nan 8.290 nan 0.000 0.482 347 A N -0.331 122.704 122.820 0.357 0.000 2.555 347 A HA 0.613 4.933 4.320 -0.001 0.000 0.297 347 A C -0.150 177.584 177.584 0.250 0.000 1.060 347 A CA 0.370 52.606 52.037 0.331 0.000 0.710 347 A CB 1.537 20.611 19.000 0.125 0.000 1.282 347 A HN 1.076 nan 8.150 nan 0.000 0.399 348 D N 0.992 121.456 120.400 0.108 0.000 2.349 348 D HA 0.258 4.897 4.640 -0.001 0.000 0.224 348 D C 1.294 177.558 176.300 -0.061 0.000 1.029 348 D CA 1.160 55.055 54.000 -0.174 0.000 0.879 348 D CB -0.004 40.524 40.800 -0.452 0.000 0.906 348 D HN 1.843 nan 8.370 nan 0.000 0.528 349 G N 1.242 110.039 108.800 -0.005 0.000 2.328 349 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.256 349 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.256 349 G C 1.063 175.977 174.900 0.023 0.000 1.014 349 G CA 0.223 45.324 45.100 0.002 0.000 0.620 349 G HN 0.475 nan 8.290 nan 0.000 0.530 350 R N 0.360 120.895 120.500 0.057 0.000 2.721 350 R HA 0.384 4.723 4.340 -0.001 0.000 0.296 350 R C 0.823 177.289 176.300 0.275 0.000 1.174 350 R CA 0.311 56.491 56.100 0.133 0.000 1.129 350 R CB -0.475 29.881 30.300 0.094 0.000 1.316 350 R HN 0.525 nan 8.270 nan 0.000 0.571 351 N N -0.471 118.298 118.700 0.116 0.000 2.818 351 N HA -0.181 4.559 4.740 -0.001 0.000 0.250 351 N C -1.418 173.992 175.510 -0.166 0.000 1.108 351 N CA 0.464 53.498 53.050 -0.027 0.000 0.745 351 N CB -0.696 37.798 38.487 0.012 0.000 1.104 351 N HN 0.114 nan 8.380 nan 0.000 0.557 352 F N 0.145 120.000 119.950 -0.158 0.000 2.532 352 F HA 0.533 5.059 4.527 -0.001 0.000 0.321 352 F C 0.087 175.850 175.800 -0.061 0.000 1.089 352 F CA -0.585 57.423 58.000 0.013 0.000 0.926 352 F CB 0.964 40.088 39.000 0.206 0.000 1.168 352 F HN -0.138 nan 8.300 nan 0.000 0.459 353 Y N 1.150 121.704 120.300 0.423 0.000 2.446 353 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 353 Y C 0.101 176.132 175.900 0.218 0.000 1.055 353 Y CA -0.762 57.511 58.100 0.289 0.000 1.101 353 Y CB 1.323 39.841 38.460 0.097 0.000 1.221 353 Y HN 0.487 nan 8.280 nan 0.000 0.460 354 H N 3.023 122.125 119.070 0.054 0.000 2.604 354 H HA 0.457 5.012 4.556 -0.001 0.000 0.306 354 H C -1.228 173.927 175.328 -0.287 0.000 1.075 354 H CA -0.310 55.492 56.048 -0.409 0.000 1.357 354 H CB 0.779 30.122 29.762 -0.698 0.000 1.426 354 H HN 0.434 nan 8.280 nan 0.000 0.470 355 V N 5.459 124.879 119.914 -0.824 0.000 2.630 355 V HA 0.136 4.255 4.120 -0.001 0.000 0.305 355 V C 0.265 175.683 176.094 -1.128 0.000 1.046 355 V CA -0.904 60.785 62.300 -1.017 0.000 0.934 355 V CB 1.793 32.701 31.823 -1.525 0.000 1.003 355 V HN 0.757 nan 8.190 nan 0.000 0.451 356 N N 2.145 120.286 118.700 -0.931 0.000 2.491 356 N HA 0.229 4.969 4.740 -0.001 0.000 0.274 356 N C -0.346 174.812 175.510 -0.587 0.000 1.023 356 N CA -0.520 52.179 53.050 -0.586 0.000 0.902 356 N CB 1.316 39.585 38.487 -0.363 0.000 1.267 356 N HN 0.678 nan 8.380 nan 0.000 0.503 357 W N 2.433 123.623 121.300 -0.183 0.000 3.180 357 W HA 0.293 4.952 4.660 -0.001 0.000 0.254 357 W C 1.544 177.882 176.519 -0.303 0.000 1.318 357 W CA -0.044 57.211 57.345 -0.151 0.000 1.608 357 W CB -0.007 29.475 29.460 0.037 0.000 1.124 357 W HN 0.763 nan 8.180 nan 0.000 0.694 358 G N 0.196 108.909 108.800 -0.145 0.000 2.359 358 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.298 358 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.298 358 G C -0.199 174.345 174.900 -0.593 0.000 1.030 358 G CA 0.166 45.070 45.100 -0.327 0.000 1.149 358 G HN 0.597 nan 8.290 nan 0.000 0.512 359 W N -1.262 120.059 121.300 0.035 0.000 1.737 359 W HA 0.433 5.093 4.660 -0.001 0.000 0.262 359 W C 1.460 178.001 176.519 0.036 0.000 0.852 359 W CA -0.349 57.006 57.345 0.016 0.000 1.462 359 W CB 0.697 30.157 29.460 0.001 0.000 1.005 359 W HN 1.231 nan 8.180 nan 0.000 0.472 360 G N 0.202 109.137 108.800 0.225 0.000 2.217 360 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.246 360 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.246 360 G C 0.999 176.016 174.900 0.195 0.000 0.990 360 G CA 0.563 45.796 45.100 0.222 0.000 0.627 360 G HN 1.064 nan 8.290 nan 0.000 0.522 361 G N -1.990 106.944 108.800 0.223 0.000 2.624 361 G HA2 0.204 4.164 3.960 -0.001 0.000 0.190 361 G HA3 0.204 4.164 3.960 -0.001 0.000 0.190 361 G C 0.790 175.803 174.900 0.189 0.000 1.008 361 G CA 0.987 46.201 45.100 0.190 0.000 0.731 361 G HN 1.927 nan 8.290 nan 0.000 0.478 362 V N 1.548 121.546 119.914 0.140 0.000 2.673 362 V HA 0.445 4.565 4.120 -0.001 0.000 0.303 362 V C 1.440 177.530 176.094 -0.006 0.000 1.046 362 V CA 2.224 64.543 62.300 0.031 0.000 1.126 362 V CB 1.017 32.797 31.823 -0.071 0.000 0.934 362 V HN 1.470 nan 8.190 nan 0.000 0.487 363 S N 2.328 117.951 115.700 -0.128 0.000 2.769 363 S HA -0.177 4.293 4.470 -0.001 0.000 0.264 363 S C 0.207 175.138 174.600 0.552 0.000 1.288 363 S CA 1.242 59.293 58.200 -0.249 0.000 1.378 363 S CB -1.486 61.141 63.200 -0.956 0.000 1.702 363 S HN 1.037 nan 8.310 nan 0.000 0.656 364 D N 0.960 121.706 120.400 0.576 0.000 2.400 364 D HA 0.556 5.196 4.640 -0.001 0.000 0.238 364 D C 0.892 177.604 176.300 0.685 0.000 1.157 364 D CA 1.767 56.098 54.000 0.551 0.000 0.889 364 D CB 0.656 41.643 40.800 0.311 0.000 1.199 364 D HN 0.634 nan 8.370 nan 0.000 0.436 365 G N -0.287 108.802 108.800 0.481 0.000 2.368 365 G HA2 0.195 4.155 3.960 -0.001 0.000 0.269 365 G HA3 0.195 4.155 3.960 -0.001 0.000 0.269 365 G C -1.605 173.283 174.900 -0.019 0.000 1.291 365 G CA -0.997 44.265 45.100 0.270 0.000 0.903 365 G HN 0.251 nan 8.290 nan 0.000 0.483 366 F N 0.416 120.187 119.950 -0.299 0.000 2.408 366 F HA 0.821 5.347 4.527 -0.001 0.000 0.344 366 F C -0.057 175.522 175.800 -0.368 0.000 1.112 366 F CA -0.247 57.619 58.000 -0.224 0.000 1.096 366 F CB 1.531 40.200 39.000 -0.552 0.000 1.129 366 F HN 0.283 nan 8.300 nan 0.000 0.486 367 F N 0.844 121.053 119.950 0.431 0.000 2.640 367 F HA 0.619 5.146 4.527 -0.001 0.000 0.324 367 F C -0.064 175.942 175.800 0.343 0.000 1.077 367 F CA -1.318 56.976 58.000 0.490 0.000 0.965 367 F CB 1.551 40.840 39.000 0.482 0.000 1.351 367 F HN 0.175 nan 8.300 nan 0.000 0.487 368 R N 1.087 121.890 120.500 0.505 0.000 2.428 368 R HA 0.436 4.776 4.340 -0.001 0.000 0.294 368 R C 0.768 177.384 176.300 0.527 0.000 1.000 368 R CA -0.593 55.617 56.100 0.185 0.000 0.960 368 R CB 1.108 31.316 30.300 -0.153 0.000 1.076 368 R HN 0.691 nan 8.270 nan 0.000 0.475 369 L N 1.298 122.776 121.223 0.424 0.000 2.265 369 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 369 L C 0.127 177.193 176.870 0.326 0.000 1.117 369 L CA 1.123 56.239 54.840 0.461 0.000 0.782 369 L CB -0.639 41.681 42.059 0.435 0.000 0.914 369 L HN 0.740 nan 8.230 nan 0.000 0.441 370 D N -3.754 116.812 120.400 0.277 0.000 2.742 370 D HA 0.246 4.885 4.640 -0.001 0.000 0.262 370 D C -0.356 175.973 176.300 0.048 0.000 1.240 370 D CA -0.112 53.998 54.000 0.184 0.000 0.752 370 D CB 1.133 41.981 40.800 0.081 0.000 1.290 370 D HN -0.175 nan 8.370 nan 0.000 0.420 371 A N 0.006 122.810 122.820 -0.026 0.000 2.348 371 A HA 0.310 4.629 4.320 -0.001 0.000 0.224 371 A C 0.310 177.820 177.584 -0.124 0.000 1.227 371 A CA -0.178 51.733 52.037 -0.210 0.000 0.885 371 A CB -0.251 18.578 19.000 -0.284 0.000 0.933 371 A HN 0.383 nan 8.150 nan 0.000 0.506 372 L N 1.185 122.389 121.223 -0.032 0.000 2.543 372 L HA 0.034 4.374 4.340 -0.001 0.000 0.285 372 L C 0.457 177.351 176.870 0.041 0.000 1.236 372 L CA 0.324 55.167 54.840 0.005 0.000 0.871 372 L CB -0.329 41.746 42.059 0.026 0.000 1.121 372 L HN 0.401 nan 8.230 nan 0.000 0.501 373 N N 3.358 122.099 118.700 0.067 0.000 2.438 373 N HA 0.382 5.122 4.740 -0.001 0.000 0.282 373 N C -2.286 173.283 175.510 0.099 0.000 1.037 373 N CA -1.240 51.903 53.050 0.155 0.000 0.942 373 N CB 0.954 39.507 38.487 0.110 0.000 1.136 373 N HN 0.365 nan 8.380 nan 0.000 0.481 386 F N 3.509 123.406 119.950 -0.088 0.000 2.590 386 F HA 0.184 4.710 4.527 -0.001 0.000 0.389 386 F C 1.307 177.038 175.800 -0.115 0.000 1.049 386 F CA -0.129 57.797 58.000 -0.124 0.000 1.199 386 F CB 0.865 39.808 39.000 -0.095 0.000 1.058 386 F HN 0.457 nan 8.300 nan 0.000 0.556 387 N N 4.170 122.428 118.700 -0.737 0.000 2.236 387 N HA 0.096 4.836 4.740 -0.001 0.000 0.196 387 N C 1.214 176.254 175.510 -0.783 0.000 1.114 387 N CA 0.606 53.296 53.050 -0.600 0.000 0.859 387 N CB 0.140 38.367 38.487 -0.433 0.000 0.982 387 N HN 0.901 nan 8.380 nan 0.000 0.493 388 G N 1.020 108.811 108.800 -1.681 0.000 2.168 388 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.257 388 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.257 388 G C -0.214 174.657 174.900 -0.049 0.000 0.997 388 G CA 0.352 44.935 45.100 -0.862 0.000 0.708 388 G HN 0.421 nan 8.290 nan 0.000 0.520 389 Y N -2.310 117.772 120.300 -0.363 0.000 3.589 389 Y HA -0.255 4.295 4.550 -0.000 0.000 0.218 389 Y C 1.237 177.044 175.900 -0.155 0.000 1.234 389 Y CA 1.006 59.001 58.100 -0.174 0.000 1.576 389 Y CB -2.372 36.055 38.460 -0.056 0.000 1.487 389 Y HN 0.723 nan 8.280 nan 0.000 0.616 390 Q N 0.699 120.444 119.800 -0.092 0.000 2.479 390 Q HA 0.422 4.762 4.340 -0.001 0.000 0.267 390 Q C 0.595 176.489 176.000 -0.176 0.000 1.071 390 Q CA 0.793 56.541 55.803 -0.093 0.000 0.935 390 Q CB 0.854 29.558 28.738 -0.056 0.000 1.295 390 Q HN 0.561 nan 8.270 nan 0.000 0.476 391 S N -0.869 114.696 115.700 -0.224 0.000 2.636 391 S HA 0.886 5.356 4.470 -0.001 0.000 0.268 391 S C -1.646 172.770 174.600 -0.306 0.000 1.159 391 S CA -0.573 57.557 58.200 -0.117 0.000 0.815 391 S CB 1.516 64.696 63.200 -0.034 0.000 1.130 391 S HN 0.829 nan 8.310 nan 0.000 0.471 392 A N -0.080 122.665 122.820 -0.124 0.000 2.608 392 A HA 0.764 5.083 4.320 -0.001 0.000 0.292 392 A C -1.743 175.792 177.584 -0.081 0.000 1.066 392 A CA -0.703 51.214 52.037 -0.200 0.000 0.676 392 A CB 1.353 20.098 19.000 -0.426 0.000 1.277 392 A HN 1.398 nan 8.150 nan 0.000 0.413 393 V N 1.721 121.634 119.914 -0.003 0.000 2.378 393 V HA 0.601 4.720 4.120 -0.001 0.000 0.288 393 V C 0.109 176.097 176.094 -0.178 0.000 1.016 393 V CA -0.208 62.016 62.300 -0.127 0.000 0.840 393 V CB 1.026 32.733 31.823 -0.194 0.000 0.994 393 V HN 1.330 nan 8.190 nan 0.000 0.431 394 V N 1.803 121.523 119.914 -0.324 0.000 3.158 394 V HA 1.037 5.157 4.120 -0.001 0.000 0.315 394 V C 0.906 176.841 176.094 -0.265 0.000 1.148 394 V CA -0.089 62.033 62.300 -0.296 0.000 1.042 394 V CB 1.347 32.969 31.823 -0.335 0.000 1.101 394 V HN 1.434 nan 8.190 nan 0.000 0.448 395 G N 0.732 109.454 108.800 -0.131 0.000 2.143 395 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 395 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 395 G C -0.068 174.824 174.900 -0.014 0.000 0.991 395 G CA 0.292 45.372 45.100 -0.034 0.000 0.689 395 G HN 1.107 nan 8.290 nan 0.000 0.522 396 I N 1.300 121.854 120.570 -0.026 0.000 2.471 396 I HA 0.330 4.500 4.170 -0.001 0.000 0.294 396 I C 0.745 176.845 176.117 -0.028 0.000 1.123 396 I CA 0.511 61.818 61.300 0.011 0.000 1.336 396 I CB 0.027 38.021 38.000 -0.010 0.000 1.430 396 I HN 0.420 nan 8.210 nan 0.000 0.533 397 K N 5.800 126.188 120.400 -0.020 0.000 2.575 397 K HA 0.640 4.959 4.320 -0.001 0.000 0.279 397 K C -3.197 173.180 176.600 -0.372 0.000 0.969 397 K CA -1.857 54.246 56.287 -0.307 0.000 0.868 397 K CB 1.432 33.816 32.500 -0.193 0.000 1.457 397 K HN -0.086 nan 8.250 nan 0.000 0.426 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 62.505 63.100 -0.991 0.000 0.800 398 P CB 0.000 31.012 31.700 -1.146 0.000 0.726