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 2z8f_1_A DATA FIRST_RESID 37 DATA SEQUENCE DDGGVVNITY MHRLPDSEGM TLVNDIVAKW NKQHPDIQVK ATKFDGKASD DATA SEQUENCE MIKKLETDVK SGEAPDLAQV GYAELPEVFT KGLLQDVTQY AEQYKNDFAS DATA SEQUENCE GPYSLVQVGG KAYGLPQDTG PLVYFYNKAE FEKLGITEIP QTADEFIAAA DATA SEQUENCE KTAAAAGKYI MSYQPDEAGN MISGLAGASG GWYKVKGDSW VVNTETDGSK DATA SEQUENCE ATADFYQQLL DAKAATTNPR WDPSFDASIK DGSLIGTVAA AWEAPLFMTS DATA SEQUENCE SGGTGSGEWQ VAQLGDWFGN AGKTGPDGGS AVAVLKNSKH PKEAMEFLDW DATA SEQUENCE FNTQVPDLVS QGLVPAATTE DAETPSEWST FFGGQDIMKE FKTANNNMGD DATA SEQUENCE FTYMPGFSAV AAKMNETAAK ATDGSGKVAD IFSDAQTTSV DTLKNFGLSV DATA SEQUENCE S 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.338 176.300 0.063 0.000 2.045 37 D CA 0.000 54.032 54.000 0.054 0.000 0.868 37 D CB 0.000 40.827 40.800 0.045 0.000 0.688 38 D N -0.164 120.285 120.400 0.082 0.000 2.364 38 D HA 0.392 5.026 4.640 -0.011 0.000 0.236 38 D C 0.908 177.240 176.300 0.054 0.000 1.221 38 D CA 0.238 54.297 54.000 0.099 0.000 0.891 38 D CB 0.425 41.287 40.800 0.103 0.000 1.190 38 D HN 0.343 nan 8.370 nan 0.000 0.449 39 G N -0.793 108.035 108.800 0.046 0.000 2.684 39 G HA2 0.321 4.274 3.960 -0.011 0.000 0.255 39 G HA3 0.321 4.274 3.960 -0.011 0.000 0.255 39 G C 1.242 176.142 174.900 0.000 0.000 1.219 39 G CA -0.132 44.980 45.100 0.021 0.000 0.901 39 G HN 0.413 nan 8.290 nan 0.000 0.548 40 G N -1.378 107.420 108.800 -0.003 0.000 2.469 40 G HA2 -0.013 3.941 3.960 -0.011 0.000 0.219 40 G HA3 -0.013 3.941 3.960 -0.011 0.000 0.219 40 G C 0.464 175.351 174.900 -0.022 0.000 1.150 40 G CA 1.221 46.316 45.100 -0.009 0.000 0.763 40 G HN 0.616 nan 8.290 nan 0.000 0.561 41 V N 0.602 120.497 119.914 -0.031 0.000 2.409 41 V HA 0.471 4.585 4.120 -0.011 0.000 0.291 41 V C -0.444 175.597 176.094 -0.088 0.000 1.020 41 V CA -0.779 61.494 62.300 -0.045 0.000 0.848 41 V CB 1.953 33.757 31.823 -0.033 0.000 0.990 41 V HN -0.018 nan 8.190 nan 0.000 0.430 42 V N 5.105 124.937 119.914 -0.137 0.000 2.472 42 V HA 0.472 4.585 4.120 -0.011 0.000 0.290 42 V C -0.057 175.931 176.094 -0.176 0.000 1.037 42 V CA -0.645 61.485 62.300 -0.283 0.000 0.908 42 V CB 1.896 33.445 31.823 -0.456 0.000 0.985 42 V HN 0.856 nan 8.190 nan 0.000 0.454 43 N N 4.788 123.393 118.700 -0.158 0.000 2.417 43 N HA 0.514 5.247 4.740 -0.011 0.000 0.274 43 N C -1.265 174.202 175.510 -0.071 0.000 0.987 43 N CA -0.501 52.499 53.050 -0.084 0.000 0.912 43 N CB 2.238 40.698 38.487 -0.045 0.000 1.177 43 N HN 0.354 nan 8.380 nan 0.000 0.490 44 I N 1.685 122.199 120.570 -0.093 0.000 2.530 44 I HA 0.310 4.474 4.170 -0.011 0.000 0.297 44 I C 0.688 176.741 176.117 -0.106 0.000 1.011 44 I CA -0.597 60.643 61.300 -0.101 0.000 1.107 44 I CB 1.578 39.466 38.000 -0.187 0.000 1.285 44 I HN 0.388 nan 8.210 nan 0.000 0.436 45 T N 2.838 117.360 114.554 -0.053 0.000 2.855 45 T HA 0.570 4.914 4.350 -0.011 0.000 0.281 45 T C -0.978 173.745 174.700 0.039 0.000 1.007 45 T CA -0.689 61.395 62.100 -0.026 0.000 1.009 45 T CB 2.053 70.916 68.868 -0.008 0.000 0.983 45 T HN 0.384 nan 8.240 nan 0.000 0.455 46 Y N 3.287 123.517 120.300 -0.116 0.000 2.329 46 Y HA 0.586 5.130 4.550 -0.010 0.000 0.328 46 Y C -1.058 174.822 175.900 -0.032 0.000 0.992 46 Y CA -2.363 55.689 58.100 -0.080 0.000 1.151 46 Y CB 1.661 40.052 38.460 -0.113 0.000 1.150 46 Y HN 0.932 nan 8.280 nan 0.000 0.450 47 M N 8.013 127.620 119.600 0.012 0.000 2.180 47 M HA 0.397 4.870 4.480 -0.011 0.000 0.350 47 M C -1.447 174.701 176.300 -0.253 0.000 1.125 47 M CA -0.321 54.872 55.300 -0.178 0.000 1.031 47 M CB 0.594 33.144 32.600 -0.084 0.000 1.623 47 M HN 0.970 nan 8.290 nan 0.000 0.451 48 H N 2.505 121.331 119.070 -0.406 0.000 2.855 48 H HA 0.660 5.211 4.556 -0.009 0.000 0.363 48 H C -1.064 174.171 175.328 -0.154 0.000 1.185 48 H CA -1.217 54.629 56.048 -0.335 0.000 1.174 48 H CB 0.930 30.348 29.762 -0.573 0.000 1.857 48 H HN 0.649 nan 8.280 nan 0.000 0.565 49 R N 1.598 122.100 120.500 0.003 0.000 2.776 49 R HA 0.371 4.704 4.340 -0.011 0.000 0.391 49 R C -0.979 175.359 176.300 0.064 0.000 1.116 49 R CA -0.487 55.605 56.100 -0.012 0.000 1.056 49 R CB -0.304 29.960 30.300 -0.061 0.000 1.369 49 R HN 0.353 nan 8.270 nan 0.000 0.590 50 L N 1.642 123.056 121.223 0.319 0.000 2.436 50 L HA 0.269 4.603 4.340 -0.011 0.000 0.265 50 L C -1.073 175.873 176.870 0.125 0.000 1.168 50 L CA -2.166 52.759 54.840 0.142 0.000 0.815 50 L CB 0.724 42.815 42.059 0.054 0.000 1.109 50 L HN -0.012 nan 8.230 nan 0.000 0.462 51 P HA -0.153 nan 4.420 nan 0.000 0.217 51 P C 0.034 177.383 177.300 0.080 0.000 1.151 51 P CA 0.856 63.991 63.100 0.057 0.000 0.828 51 P CB 0.102 31.845 31.700 0.072 0.000 0.788 52 D N -1.068 119.390 120.400 0.098 0.000 2.751 52 D HA -0.110 4.524 4.640 -0.011 0.000 0.233 52 D C -0.368 175.979 176.300 0.078 0.000 1.149 52 D CA 0.740 54.797 54.000 0.095 0.000 0.682 52 D CB -1.879 38.990 40.800 0.115 0.000 1.068 52 D HN 0.185 nan 8.370 nan 0.000 0.429 53 S N -0.149 115.601 115.700 0.083 0.000 2.614 53 S HA 0.169 4.633 4.470 -0.011 0.000 0.265 53 S C 0.618 175.264 174.600 0.075 0.000 1.303 53 S CA -0.697 57.547 58.200 0.075 0.000 1.000 53 S CB 1.060 64.309 63.200 0.083 0.000 0.935 53 S HN 0.119 nan 8.310 nan 0.000 0.551 54 E N 0.201 120.440 120.200 0.064 0.000 2.452 54 E HA 0.281 4.625 4.350 -0.011 0.000 0.261 54 E C 1.169 177.816 176.600 0.078 0.000 0.987 54 E CA 0.750 57.188 56.400 0.063 0.000 0.926 54 E CB 0.092 29.823 29.700 0.050 0.000 0.934 54 E HN 0.919 nan 8.360 nan 0.000 0.452 55 G N 2.629 111.477 108.800 0.080 0.000 2.241 55 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.244 55 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.244 55 G C 0.318 175.285 174.900 0.112 0.000 0.998 55 G CA 0.034 45.192 45.100 0.098 0.000 0.621 55 G HN 0.423 nan 8.290 nan 0.000 0.519 56 M N 1.521 121.188 119.600 0.111 0.000 2.288 56 M HA 0.403 4.877 4.480 -0.011 0.000 0.334 56 M C 0.308 176.658 176.300 0.082 0.000 1.150 56 M CA 0.019 55.387 55.300 0.113 0.000 1.118 56 M CB 0.979 33.652 32.600 0.122 0.000 1.501 56 M HN 0.046 nan 8.290 nan 0.000 0.462 57 T N 3.830 118.424 114.554 0.067 0.000 2.743 57 T HA 0.346 4.690 4.350 -0.011 0.000 0.290 57 T C 0.234 174.976 174.700 0.070 0.000 0.908 57 T CA -0.373 61.760 62.100 0.056 0.000 1.092 57 T CB -0.445 68.440 68.868 0.028 0.000 0.882 57 T HN 0.384 nan 8.240 nan 0.000 0.531 58 L N 3.460 124.732 121.223 0.082 0.000 2.483 58 L HA 0.073 4.407 4.340 -0.011 0.000 0.276 58 L C 1.968 178.907 176.870 0.116 0.000 1.213 58 L CA -0.479 54.416 54.840 0.092 0.000 0.843 58 L CB 0.324 42.438 42.059 0.092 0.000 1.107 58 L HN 0.431 nan 8.230 nan 0.000 0.487 59 V N 2.385 122.357 119.914 0.097 0.000 2.324 59 V HA -0.320 3.794 4.120 -0.011 0.000 0.250 59 V C 1.880 178.109 176.094 0.225 0.000 1.060 59 V CA 2.475 64.862 62.300 0.144 0.000 1.042 59 V CB -0.821 30.887 31.823 -0.191 0.000 0.650 59 V HN 0.832 nan 8.190 nan 0.000 0.450 60 N N -0.202 118.598 118.700 0.166 0.000 2.309 60 N HA -0.157 4.577 4.740 -0.011 0.000 0.182 60 N C 1.417 177.038 175.510 0.186 0.000 1.018 60 N CA 1.186 54.336 53.050 0.167 0.000 0.876 60 N CB -0.112 38.446 38.487 0.119 0.000 0.972 60 N HN 0.501 nan 8.380 nan 0.000 0.434 61 D N 0.583 121.085 120.400 0.171 0.000 2.194 61 D HA -0.002 4.632 4.640 -0.011 0.000 0.204 61 D C 1.887 178.325 176.300 0.230 0.000 0.964 61 D CA 0.567 54.667 54.000 0.166 0.000 0.846 61 D CB 0.094 40.967 40.800 0.122 0.000 0.962 61 D HN 0.325 nan 8.370 nan 0.000 0.490 62 I N 0.527 121.265 120.570 0.279 0.000 2.163 62 I HA -0.211 3.953 4.170 -0.011 0.000 0.240 62 I C 2.455 178.950 176.117 0.630 0.000 1.081 62 I CA 0.648 62.179 61.300 0.384 0.000 1.353 62 I CB -0.289 37.881 38.000 0.284 0.000 1.054 62 I HN -0.151 nan 8.210 nan 0.000 0.407 63 V N 1.262 121.550 119.914 0.623 0.000 2.490 63 V HA -0.287 3.826 4.120 -0.011 0.000 0.250 63 V C 2.743 179.085 176.094 0.414 0.000 1.061 63 V CA 1.860 64.526 62.300 0.610 0.000 1.064 63 V CB -1.080 30.993 31.823 0.417 0.000 0.670 63 V HN 0.503 nan 8.190 nan 0.000 0.461 64 A N -0.143 122.856 122.820 0.298 0.000 1.978 64 A HA -0.260 4.053 4.320 -0.011 0.000 0.220 64 A C 2.294 179.988 177.584 0.182 0.000 1.170 64 A CA 1.998 54.154 52.037 0.199 0.000 0.636 64 A CB -0.411 18.678 19.000 0.148 0.000 0.810 64 A HN 0.575 nan 8.150 nan 0.000 0.448 65 K N -1.261 119.294 120.400 0.258 0.000 2.026 65 K HA -0.178 4.135 4.320 -0.011 0.000 0.208 65 K C 1.989 178.624 176.600 0.059 0.000 1.048 65 K CA 1.424 57.838 56.287 0.211 0.000 0.929 65 K CB -0.314 32.422 32.500 0.395 0.000 0.713 65 K HN 0.808 nan 8.250 nan 0.000 0.439 66 W N 2.729 123.921 121.300 -0.182 0.000 2.333 66 W HA -0.219 4.435 4.660 -0.010 0.000 0.316 66 W C 1.254 177.702 176.519 -0.118 0.000 1.215 66 W CA 1.544 58.647 57.345 -0.403 0.000 1.278 66 W CB -0.391 28.852 29.460 -0.361 0.000 1.154 66 W HN 0.121 nan 8.180 nan 0.000 0.486 67 N N 0.944 119.712 118.700 0.114 0.000 2.223 67 N HA -0.200 4.534 4.740 -0.011 0.000 0.185 67 N C 1.698 177.139 175.510 -0.114 0.000 1.016 67 N CA 1.844 54.910 53.050 0.027 0.000 0.863 67 N CB -0.728 37.819 38.487 0.101 0.000 0.983 67 N HN 0.300 nan 8.380 nan 0.000 0.429 68 K N 0.435 120.770 120.400 -0.108 0.000 2.097 68 K HA -0.058 4.256 4.320 -0.011 0.000 0.205 68 K C 1.467 177.918 176.600 -0.248 0.000 1.050 68 K CA 0.968 57.176 56.287 -0.130 0.000 0.938 68 K CB 0.235 32.691 32.500 -0.074 0.000 0.718 68 K HN 0.006 nan 8.250 nan 0.000 0.442 69 Q N -0.434 119.121 119.800 -0.408 0.000 2.269 69 Q HA -0.009 4.324 4.340 -0.011 0.000 0.201 69 Q C 0.049 175.473 176.000 -0.960 0.000 0.946 69 Q CA 1.009 56.413 55.803 -0.665 0.000 0.877 69 Q CB 0.492 28.750 28.738 -0.800 0.000 0.963 69 Q HN 0.391 nan 8.270 nan 0.000 0.472 70 H N 0.213 118.925 119.070 -0.595 0.000 2.348 70 H HA 0.188 4.737 4.556 -0.011 0.000 0.232 70 H C -1.689 173.456 175.328 -0.305 0.000 1.419 70 H CA -1.742 53.967 56.048 -0.566 0.000 1.416 70 H CB 1.195 30.324 29.762 -1.055 0.000 1.510 70 H HN 0.027 nan 8.280 nan 0.000 0.507 71 P HA -0.158 nan 4.420 nan 0.000 0.221 71 P C 1.081 178.361 177.300 -0.034 0.000 1.145 71 P CA 1.085 64.141 63.100 -0.073 0.000 0.795 71 P CB 0.411 32.065 31.700 -0.077 0.000 0.775 72 D N -0.123 120.265 120.400 -0.019 0.000 2.277 72 D HA -0.059 4.574 4.640 -0.011 0.000 0.208 72 D C 0.739 177.047 176.300 0.013 0.000 0.962 72 D CA 0.515 54.514 54.000 -0.002 0.000 0.865 72 D CB -0.127 40.680 40.800 0.012 0.000 0.939 72 D HN 0.269 nan 8.370 nan 0.000 0.510 73 I N 1.492 122.104 120.570 0.070 0.000 2.542 73 I HA 0.111 4.274 4.170 -0.011 0.000 0.278 73 I C -0.616 175.633 176.117 0.221 0.000 1.069 73 I CA -0.616 60.767 61.300 0.139 0.000 1.100 73 I CB 1.678 39.852 38.000 0.289 0.000 1.204 73 I HN -0.266 nan 8.210 nan 0.000 0.470 74 Q N 4.874 124.718 119.800 0.073 0.000 2.257 74 Q HA 0.549 4.883 4.340 -0.011 0.000 0.255 74 Q C -0.652 175.331 176.000 -0.029 0.000 0.920 74 Q CA -0.529 55.307 55.803 0.056 0.000 0.927 74 Q CB 3.145 31.888 28.738 0.008 0.000 1.229 74 Q HN 0.352 nan 8.270 nan 0.000 0.433 75 V N 2.897 122.770 119.914 -0.069 0.000 2.448 75 V HA 0.354 4.468 4.120 -0.011 0.000 0.295 75 V C -0.093 175.916 176.094 -0.141 0.000 1.025 75 V CA -0.800 61.342 62.300 -0.264 0.000 0.859 75 V CB 1.880 33.254 31.823 -0.749 0.000 0.988 75 V HN 0.572 nan 8.190 nan 0.000 0.431 76 K N 3.762 124.094 120.400 -0.114 0.000 2.316 76 K HA 0.739 5.052 4.320 -0.011 0.000 0.267 76 K C -0.318 176.256 176.600 -0.044 0.000 1.025 76 K CA -0.330 55.925 56.287 -0.053 0.000 0.896 76 K CB 1.128 33.606 32.500 -0.036 0.000 1.124 76 K HN 0.850 nan 8.250 nan 0.000 0.451 77 A N 3.126 125.936 122.820 -0.018 0.000 2.292 77 A HA 0.499 4.813 4.320 -0.011 0.000 0.319 77 A C -0.450 177.122 177.584 -0.019 0.000 1.206 77 A CA -0.542 51.483 52.037 -0.019 0.000 0.835 77 A CB 0.779 19.794 19.000 0.026 0.000 1.164 77 A HN 0.765 nan 8.150 nan 0.000 0.505 78 T N -0.206 114.291 114.554 -0.097 0.000 2.893 78 T HA 0.569 4.912 4.350 -0.011 0.000 0.293 78 T C -0.583 173.856 174.700 -0.435 0.000 1.027 78 T CA -0.867 61.143 62.100 -0.149 0.000 0.988 78 T CB 1.441 70.241 68.868 -0.113 0.000 1.043 78 T HN 0.670 nan 8.240 nan 0.000 0.461 79 K N 2.399 122.520 120.400 -0.465 0.000 2.258 79 K HA 0.364 4.678 4.320 -0.011 0.000 0.284 79 K C -0.481 175.923 176.600 -0.328 0.000 1.051 79 K CA -0.878 54.982 56.287 -0.712 0.000 0.923 79 K CB 0.378 32.657 32.500 -0.367 0.000 1.046 79 K HN 0.599 nan 8.250 nan 0.000 0.474 80 F N 4.033 123.734 119.950 -0.417 0.000 2.602 80 F HA -0.034 4.485 4.527 -0.014 0.000 0.385 80 F C 0.132 175.814 175.800 -0.197 0.000 1.063 80 F CA 0.143 57.990 58.000 -0.255 0.000 1.233 80 F CB 0.338 39.203 39.000 -0.224 0.000 1.067 80 F HN 0.556 nan 8.300 nan 0.000 0.564 81 D N 4.747 124.653 120.400 -0.822 0.000 2.441 81 D HA 0.526 5.159 4.640 -0.011 0.000 0.221 81 D C 0.042 175.680 176.300 -1.104 0.000 1.156 81 D CA 0.596 54.168 54.000 -0.713 0.000 0.896 81 D CB 0.113 40.666 40.800 -0.411 0.000 1.028 81 D HN 0.901 nan 8.370 nan 0.000 0.509 82 G N 2.355 110.603 108.800 -0.921 0.000 2.336 82 G HA2 0.170 4.124 3.960 -0.011 0.000 0.300 82 G HA3 0.170 4.124 3.960 -0.011 0.000 0.300 82 G C -1.151 173.633 174.900 -0.194 0.000 1.375 82 G CA -0.897 43.822 45.100 -0.634 0.000 0.885 82 G HN 0.461 nan 8.290 nan 0.000 0.599 83 K N -0.393 119.999 120.400 -0.014 0.000 2.202 83 K HA 0.702 5.016 4.320 -0.011 0.000 0.264 83 K C 1.454 178.106 176.600 0.086 0.000 1.010 83 K CA 0.378 56.658 56.287 -0.013 0.000 0.940 83 K CB 1.795 34.265 32.500 -0.051 0.000 0.983 83 K HN 1.013 nan 8.250 nan 0.000 0.475 84 A N 1.907 124.688 122.820 -0.064 0.000 1.917 84 A HA -0.231 4.083 4.320 -0.011 0.000 0.219 84 A C 2.216 179.733 177.584 -0.111 0.000 1.182 84 A CA 2.267 54.243 52.037 -0.101 0.000 0.633 84 A CB -1.215 17.653 19.000 -0.219 0.000 0.819 84 A HN 0.942 nan 8.150 nan 0.000 0.448 85 S N -0.645 115.003 115.700 -0.087 0.000 2.507 85 S HA -0.103 4.360 4.470 -0.011 0.000 0.235 85 S C 1.006 175.557 174.600 -0.082 0.000 0.988 85 S CA 1.227 59.375 58.200 -0.086 0.000 0.944 85 S CB -0.300 62.864 63.200 -0.062 0.000 0.762 85 S HN 0.501 nan 8.310 nan 0.000 0.526 86 D N 0.944 121.328 120.400 -0.028 0.000 2.347 86 D HA 0.143 4.776 4.640 -0.011 0.000 0.213 86 D C 1.547 177.691 176.300 -0.259 0.000 0.985 86 D CA 0.337 54.337 54.000 -0.001 0.000 0.879 86 D CB -0.210 40.713 40.800 0.206 0.000 0.919 86 D HN 0.472 nan 8.370 nan 0.000 0.526 87 M N 0.688 119.922 119.600 -0.611 0.000 2.086 87 M HA -0.151 4.322 4.480 -0.011 0.000 0.261 87 M C 2.049 178.005 176.300 -0.572 0.000 1.067 87 M CA 1.541 56.150 55.300 -1.151 0.000 1.116 87 M CB -0.066 31.911 32.600 -1.038 0.000 1.348 87 M HN 0.051 nan 8.290 nan 0.000 0.407 88 I N -2.151 118.219 120.570 -0.334 0.000 2.614 88 I HA -0.182 3.982 4.170 -0.011 0.000 0.258 88 I C 1.685 177.711 176.117 -0.152 0.000 1.189 88 I CA 1.184 62.360 61.300 -0.208 0.000 1.462 88 I CB -0.564 37.353 38.000 -0.138 0.000 1.092 88 I HN 0.220 nan 8.210 nan 0.000 0.442 89 K N 1.750 122.062 120.400 -0.146 0.000 2.057 89 K HA -0.139 4.174 4.320 -0.011 0.000 0.206 89 K C 2.235 178.789 176.600 -0.078 0.000 1.050 89 K CA 1.473 57.707 56.287 -0.088 0.000 0.935 89 K CB -0.207 32.257 32.500 -0.059 0.000 0.715 89 K HN 0.323 nan 8.250 nan 0.000 0.439 90 K N 1.518 121.854 120.400 -0.105 0.000 2.057 90 K HA -0.114 4.199 4.320 -0.011 0.000 0.207 90 K C 2.075 178.630 176.600 -0.076 0.000 1.049 90 K CA 1.023 57.278 56.287 -0.054 0.000 0.931 90 K CB -0.052 32.458 32.500 0.016 0.000 0.714 90 K HN 0.054 nan 8.250 nan 0.000 0.440 91 L N 0.772 121.916 121.223 -0.132 0.000 2.042 91 L HA -0.201 4.133 4.340 -0.011 0.000 0.210 91 L C 2.644 179.476 176.870 -0.064 0.000 1.076 91 L CA 1.603 56.384 54.840 -0.099 0.000 0.749 91 L CB -0.490 41.496 42.059 -0.121 0.000 0.893 91 L HN 0.411 nan 8.230 nan 0.000 0.432 92 E N -0.172 119.991 120.200 -0.063 0.000 2.051 92 E HA -0.214 4.130 4.350 -0.011 0.000 0.192 92 E C 2.007 178.587 176.600 -0.033 0.000 0.991 92 E CA 1.948 58.322 56.400 -0.043 0.000 0.799 92 E CB 0.079 29.757 29.700 -0.037 0.000 0.748 92 E HN 0.368 nan 8.360 nan 0.000 0.449 93 T N 1.080 115.616 114.554 -0.030 0.000 2.684 93 T HA -0.158 4.185 4.350 -0.011 0.000 0.267 93 T C 1.231 175.921 174.700 -0.018 0.000 1.036 93 T CA 1.574 63.662 62.100 -0.020 0.000 1.148 93 T CB -0.359 68.501 68.868 -0.013 0.000 0.863 93 T HN 0.214 nan 8.240 nan 0.000 0.436 94 D N 0.557 120.945 120.400 -0.019 0.000 2.149 94 D HA -0.014 4.620 4.640 -0.011 0.000 0.201 94 D C 2.268 178.558 176.300 -0.016 0.000 0.972 94 D CA 0.429 54.420 54.000 -0.015 0.000 0.835 94 D CB -0.569 40.223 40.800 -0.014 0.000 0.966 94 D HN 0.182 nan 8.370 nan 0.000 0.476 95 V N 0.953 120.854 119.914 -0.022 0.000 2.287 95 V HA -0.257 3.856 4.120 -0.011 0.000 0.248 95 V C 2.391 178.474 176.094 -0.018 0.000 1.053 95 V CA 1.523 63.811 62.300 -0.020 0.000 1.027 95 V CB -0.366 31.442 31.823 -0.026 0.000 0.646 95 V HN 0.073 nan 8.190 nan 0.000 0.447 96 K N 1.342 121.731 120.400 -0.019 0.000 2.097 96 K HA -0.140 4.174 4.320 -0.011 0.000 0.206 96 K C 2.266 178.858 176.600 -0.013 0.000 1.049 96 K CA 1.998 58.275 56.287 -0.016 0.000 0.933 96 K CB -0.647 31.843 32.500 -0.017 0.000 0.717 96 K HN 0.617 nan 8.250 nan 0.000 0.442 97 S N -1.374 114.319 115.700 -0.012 0.000 2.562 97 S HA 0.119 4.583 4.470 -0.011 0.000 0.221 97 S C 1.264 175.859 174.600 -0.008 0.000 0.975 97 S CA 0.545 58.740 58.200 -0.009 0.000 0.918 97 S CB -0.294 62.901 63.200 -0.009 0.000 0.772 97 S HN 0.511 nan 8.310 nan 0.000 0.531 98 G N 0.900 109.695 108.800 -0.008 0.000 2.176 98 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.252 98 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.252 98 G C 0.172 175.069 174.900 -0.004 0.000 1.024 98 G CA 0.418 45.514 45.100 -0.006 0.000 0.755 98 G HN 0.591 nan 8.290 nan 0.000 0.507 99 E N -0.472 119.724 120.200 -0.005 0.000 2.548 99 E HA 0.527 4.871 4.350 -0.011 0.000 0.206 99 E C 1.444 178.042 176.600 -0.004 0.000 1.005 99 E CA 0.319 56.717 56.400 -0.004 0.000 0.951 99 E CB 0.206 29.903 29.700 -0.004 0.000 1.035 99 E HN 0.738 nan 8.360 nan 0.000 0.470 100 A N 2.529 125.346 122.820 -0.005 0.000 2.386 100 A HA 0.345 4.658 4.320 -0.011 0.000 0.248 100 A C -2.095 175.488 177.584 -0.000 0.000 1.082 100 A CA -1.024 51.009 52.037 -0.007 0.000 0.789 100 A CB -0.002 18.991 19.000 -0.010 0.000 1.025 100 A HN 0.061 nan 8.150 nan 0.000 0.490 101 P HA 0.183 nan 4.420 nan 0.000 0.276 101 P C -0.248 177.063 177.300 0.018 0.000 1.261 101 P CA -0.378 62.729 63.100 0.012 0.000 0.800 101 P CB 0.716 32.428 31.700 0.021 0.000 1.066 102 D N -0.429 119.984 120.400 0.022 0.000 2.117 102 D HA -0.005 4.629 4.640 -0.011 0.000 0.198 102 D C 0.574 176.887 176.300 0.023 0.000 0.982 102 D CA 1.369 55.382 54.000 0.022 0.000 0.828 102 D CB 0.216 41.026 40.800 0.016 0.000 0.967 102 D HN 0.251 nan 8.370 nan 0.000 0.464 103 L N 0.014 121.262 121.223 0.041 0.000 2.386 103 L HA 0.612 4.945 4.340 -0.011 0.000 0.271 103 L C -0.751 176.203 176.870 0.140 0.000 0.993 103 L CA -0.721 54.146 54.840 0.044 0.000 0.819 103 L CB 2.407 44.441 42.059 -0.040 0.000 1.294 103 L HN -0.171 nan 8.230 nan 0.000 0.414 104 A N 2.456 125.336 122.820 0.100 0.000 2.488 104 A HA 0.459 4.773 4.320 -0.011 0.000 0.298 104 A C -1.048 176.580 177.584 0.074 0.000 1.044 104 A CA -0.523 51.575 52.037 0.101 0.000 0.693 104 A CB 1.807 20.807 19.000 -0.001 0.000 1.272 104 A HN 0.689 nan 8.150 nan 0.000 0.402 105 Q N 1.178 121.034 119.800 0.093 0.000 2.300 105 Q HA 0.435 4.768 4.340 -0.011 0.000 0.280 105 Q C -1.241 174.704 176.000 -0.091 0.000 1.033 105 Q CA 0.444 56.255 55.803 0.013 0.000 0.903 105 Q CB 0.440 29.180 28.738 0.004 0.000 1.195 105 Q HN 0.565 nan 8.270 nan 0.000 0.386 106 V N 4.028 123.868 119.914 -0.124 0.000 2.612 106 V HA 0.429 4.543 4.120 -0.011 0.000 0.301 106 V C 0.355 176.318 176.094 -0.217 0.000 1.059 106 V CA -0.613 61.600 62.300 -0.145 0.000 0.886 106 V CB 1.721 33.490 31.823 -0.090 0.000 1.007 106 V HN 0.952 nan 8.190 nan 0.000 0.426 107 G N 2.125 110.781 108.800 -0.240 0.000 2.554 107 G HA2 0.214 4.167 3.960 -0.011 0.000 0.238 107 G HA3 0.214 4.167 3.960 -0.011 0.000 0.238 107 G C 0.347 175.089 174.900 -0.264 0.000 1.259 107 G CA 0.171 45.075 45.100 -0.327 0.000 0.843 107 G HN 0.671 nan 8.290 nan 0.000 0.582 108 Y N 1.563 121.784 120.300 -0.133 0.000 2.151 108 Y HA -0.181 4.363 4.550 -0.010 0.000 0.284 108 Y C 2.980 178.762 175.900 -0.197 0.000 1.166 108 Y CA 1.345 59.381 58.100 -0.107 0.000 1.163 108 Y CB -0.793 37.648 38.460 -0.033 0.000 0.974 108 Y HN 0.529 nan 8.280 nan 0.000 0.511 109 A N -0.117 122.501 122.820 -0.338 0.000 2.070 109 A HA -0.161 4.153 4.320 -0.011 0.000 0.220 109 A C 1.969 179.395 177.584 -0.262 0.000 1.159 109 A CA 1.628 53.183 52.037 -0.803 0.000 0.656 109 A CB -0.490 17.742 19.000 -1.280 0.000 0.800 109 A HN 0.563 nan 8.150 nan 0.000 0.453 110 E N -1.007 119.105 120.200 -0.146 0.000 2.400 110 E HA 0.100 4.444 4.350 -0.011 0.000 0.195 110 E C 1.770 178.355 176.600 -0.024 0.000 1.012 110 E CA 0.068 56.432 56.400 -0.060 0.000 0.875 110 E CB -0.037 29.608 29.700 -0.091 0.000 0.859 110 E HN 0.609 nan 8.360 nan 0.000 0.498 111 L N 1.507 122.720 121.223 -0.015 0.000 2.017 111 L HA -0.093 4.241 4.340 -0.011 0.000 0.208 111 L C -0.889 175.990 176.870 0.014 0.000 1.073 111 L CA 1.570 56.412 54.840 0.004 0.000 0.745 111 L CB -0.502 41.577 42.059 0.033 0.000 0.894 111 L HN 0.058 nan 8.230 nan 0.000 0.432 112 P HA -0.207 nan 4.420 nan 0.000 0.216 112 P C 1.190 178.514 177.300 0.039 0.000 1.150 112 P CA 1.419 64.538 63.100 0.032 0.000 0.837 112 P CB 0.057 31.787 31.700 0.050 0.000 0.786 113 E N -0.040 120.179 120.200 0.032 0.000 2.031 113 E HA -0.153 4.190 4.350 -0.011 0.000 0.193 113 E C 1.774 178.387 176.600 0.021 0.000 0.994 113 E CA 1.779 58.207 56.400 0.046 0.000 0.800 113 E CB -0.355 29.415 29.700 0.117 0.000 0.752 113 E HN 0.083 nan 8.360 nan 0.000 0.447 114 V N -0.720 119.201 119.914 0.013 0.000 2.667 114 V HA -0.119 3.994 4.120 -0.011 0.000 0.252 114 V C 2.129 178.185 176.094 -0.064 0.000 1.065 114 V CA 1.468 63.755 62.300 -0.020 0.000 1.083 114 V CB -0.937 30.866 31.823 -0.033 0.000 0.692 114 V HN 0.329 nan 8.190 nan 0.000 0.468 115 F N 2.804 122.630 119.950 -0.208 0.000 2.075 115 F HA -0.135 4.385 4.527 -0.010 0.000 0.297 115 F C 2.356 178.011 175.800 -0.242 0.000 1.113 115 F CA 2.563 60.381 58.000 -0.304 0.000 1.218 115 F CB -0.802 37.961 39.000 -0.396 0.000 0.984 115 F HN 0.141 nan 8.300 nan 0.000 0.472 116 T N 0.571 114.988 114.554 -0.229 0.000 2.833 116 T HA -0.186 4.158 4.350 -0.011 0.000 0.269 116 T C 1.696 176.173 174.700 -0.371 0.000 1.054 116 T CA 1.583 63.431 62.100 -0.420 0.000 1.135 116 T CB -0.322 68.186 68.868 -0.600 0.000 0.869 116 T HN 0.283 nan 8.240 nan 0.000 0.466 117 K N 0.511 120.787 120.400 -0.208 0.000 2.525 117 K HA 0.206 4.520 4.320 -0.011 0.000 0.192 117 K C 1.359 177.874 176.600 -0.140 0.000 1.029 117 K CA 0.321 56.566 56.287 -0.070 0.000 1.029 117 K CB 0.062 32.583 32.500 0.034 0.000 0.814 117 K HN 0.405 nan 8.250 nan 0.000 0.503 118 G N 1.622 110.257 108.800 -0.276 0.000 2.176 118 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.252 118 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.252 118 G C 0.479 175.282 174.900 -0.161 0.000 1.024 118 G CA 0.014 44.956 45.100 -0.263 0.000 0.755 118 G HN 0.294 nan 8.290 nan 0.000 0.507 119 L N -1.056 120.083 121.223 -0.141 0.000 2.567 119 L HA 0.387 4.721 4.340 -0.011 0.000 0.225 119 L C 1.437 178.282 176.870 -0.042 0.000 1.119 119 L CA 0.176 54.971 54.840 -0.075 0.000 0.871 119 L CB -0.106 41.917 42.059 -0.060 0.000 1.036 119 L HN 0.231 nan 8.230 nan 0.000 0.459 120 L N -0.375 120.818 121.223 -0.050 0.000 2.332 120 L HA 0.439 4.772 4.340 -0.011 0.000 0.269 120 L C -0.246 176.723 176.870 0.164 0.000 1.016 120 L CA -0.460 54.415 54.840 0.057 0.000 0.809 120 L CB 1.583 43.652 42.059 0.017 0.000 1.280 120 L HN -0.017 nan 8.230 nan 0.000 0.447 121 Q N 1.021 120.980 119.800 0.265 0.000 2.331 121 Q HA 0.146 4.480 4.340 -0.011 0.000 0.267 121 Q C -1.088 175.093 176.000 0.302 0.000 1.006 121 Q CA -0.794 55.160 55.803 0.251 0.000 0.818 121 Q CB 1.846 30.671 28.738 0.144 0.000 1.276 121 Q HN 0.477 nan 8.270 nan 0.000 0.450 122 D N 3.246 123.768 120.400 0.204 0.000 2.412 122 D HA 0.005 4.639 4.640 -0.011 0.000 0.257 122 D C 0.140 176.391 176.300 -0.081 0.000 1.217 122 D CA 0.153 54.056 54.000 -0.161 0.000 0.897 122 D CB 0.915 41.678 40.800 -0.061 0.000 1.132 122 D HN 0.368 nan 8.370 nan 0.000 0.493 123 V N 1.231 121.067 119.914 -0.130 0.000 2.988 123 V HA 0.157 4.271 4.120 -0.011 0.000 0.356 123 V C 1.591 177.667 176.094 -0.030 0.000 1.380 123 V CA -0.305 62.040 62.300 0.075 0.000 1.184 123 V CB -0.178 31.783 31.823 0.230 0.000 1.204 123 V HN 0.404 nan 8.190 nan 0.000 0.530 124 T N 2.147 116.602 114.554 -0.164 0.000 2.653 124 T HA -0.322 4.022 4.350 -0.011 0.000 0.268 124 T C 1.800 176.423 174.700 -0.130 0.000 1.035 124 T CA 2.866 64.882 62.100 -0.139 0.000 1.154 124 T CB -0.262 68.512 68.868 -0.157 0.000 0.862 124 T HN 0.908 nan 8.240 nan 0.000 0.441 125 Q N -0.179 119.454 119.800 -0.278 0.000 2.364 125 Q HA -0.113 4.220 4.340 -0.011 0.000 0.207 125 Q C 1.566 177.343 176.000 -0.371 0.000 0.970 125 Q CA 1.411 56.995 55.803 -0.365 0.000 0.888 125 Q CB -0.472 27.967 28.738 -0.498 0.000 0.951 125 Q HN 0.588 nan 8.270 nan 0.000 0.469 126 Y N 0.554 120.874 120.300 0.035 0.000 2.301 126 Y HA 0.328 4.871 4.550 -0.011 0.000 0.295 126 Y C 2.734 178.717 175.900 0.138 0.000 1.126 126 Y CA 0.205 58.356 58.100 0.084 0.000 1.154 126 Y CB -0.797 37.757 38.460 0.158 0.000 1.075 126 Y HN 0.187 nan 8.280 nan 0.000 0.534 127 A N 0.781 123.790 122.820 0.314 0.000 1.927 127 A HA -0.301 4.013 4.320 -0.011 0.000 0.220 127 A C 2.023 179.796 177.584 0.315 0.000 1.185 127 A CA 2.251 54.506 52.037 0.364 0.000 0.639 127 A CB -0.830 18.317 19.000 0.246 0.000 0.820 127 A HN 0.565 nan 8.150 nan 0.000 0.451 128 E N -0.772 119.522 120.200 0.156 0.000 2.171 128 E HA -0.230 4.113 4.350 -0.011 0.000 0.197 128 E C 2.146 178.712 176.600 -0.057 0.000 0.997 128 E CA 1.282 57.713 56.400 0.051 0.000 0.810 128 E CB -0.115 29.579 29.700 -0.009 0.000 0.738 128 E HN 0.575 nan 8.360 nan 0.000 0.467 129 Q N -0.715 118.989 119.800 -0.161 0.000 2.230 129 Q HA -0.110 4.224 4.340 -0.011 0.000 0.202 129 Q C 1.132 176.876 176.000 -0.427 0.000 0.963 129 Q CA 1.185 56.769 55.803 -0.366 0.000 0.866 129 Q CB 0.039 28.443 28.738 -0.556 0.000 0.931 129 Q HN 0.512 nan 8.270 nan 0.000 0.452 130 Y N -0.343 120.037 120.300 0.132 0.000 2.467 130 Y HA 0.209 4.753 4.550 -0.010 0.000 0.250 130 Y C 1.989 177.991 175.900 0.170 0.000 1.155 130 Y CA -0.427 57.778 58.100 0.176 0.000 1.249 130 Y CB 0.089 38.731 38.460 0.304 0.000 1.146 130 Y HN -0.031 nan 8.280 nan 0.000 0.524 131 K N 1.416 121.864 120.400 0.080 0.000 2.107 131 K HA -0.280 4.034 4.320 -0.011 0.000 0.211 131 K C 1.019 177.526 176.600 -0.155 0.000 1.049 131 K CA 2.287 58.378 56.287 -0.327 0.000 0.927 131 K CB -0.309 31.820 32.500 -0.617 0.000 0.714 131 K HN 0.484 nan 8.250 nan 0.000 0.452 132 N N 0.121 118.763 118.700 -0.097 0.000 2.550 132 N HA -0.082 4.651 4.740 -0.011 0.000 0.186 132 N C 0.371 175.806 175.510 -0.125 0.000 1.110 132 N CA 0.355 53.347 53.050 -0.096 0.000 0.912 132 N CB 0.152 38.592 38.487 -0.078 0.000 0.968 132 N HN 0.217 nan 8.380 nan 0.000 0.448 133 D N -0.319 119.963 120.400 -0.197 0.000 2.355 133 D HA 0.044 4.678 4.640 -0.011 0.000 0.218 133 D C -0.459 175.360 176.300 -0.801 0.000 1.004 133 D CA 0.720 54.412 54.000 -0.512 0.000 0.880 133 D CB 0.240 40.600 40.800 -0.734 0.000 0.911 133 D HN 0.096 nan 8.370 nan 0.000 0.528 134 F N 0.035 119.991 119.950 0.010 0.000 2.563 134 F HA 0.572 5.093 4.527 -0.010 0.000 0.316 134 F C 0.415 176.235 175.800 0.032 0.000 1.076 134 F CA -1.815 56.214 58.000 0.048 0.000 0.921 134 F CB 1.082 40.163 39.000 0.134 0.000 1.209 134 F HN -0.315 nan 8.300 nan 0.000 0.462 135 A N 0.763 123.730 122.820 0.245 0.000 2.520 135 A HA 0.324 4.637 4.320 -0.011 0.000 0.235 135 A C 1.244 178.929 177.584 0.169 0.000 1.065 135 A CA 0.418 52.546 52.037 0.151 0.000 0.764 135 A CB -0.085 18.990 19.000 0.126 0.000 1.002 135 A HN 0.995 nan 8.150 nan 0.000 0.502 136 S N 2.305 118.069 115.700 0.106 0.000 2.402 136 S HA -0.065 4.399 4.470 -0.011 0.000 0.229 136 S C 1.845 176.515 174.600 0.117 0.000 1.021 136 S CA 1.285 59.554 58.200 0.114 0.000 0.974 136 S CB -0.885 62.350 63.200 0.059 0.000 0.800 136 S HN 1.195 nan 8.310 nan 0.000 0.484 137 G N 3.093 111.932 108.800 0.065 0.000 2.524 137 G HA2 -0.072 3.882 3.960 -0.011 0.000 0.215 137 G HA3 -0.072 3.882 3.960 -0.011 0.000 0.215 137 G C -0.630 174.242 174.900 -0.045 0.000 1.239 137 G CA 1.001 46.106 45.100 0.009 0.000 0.798 137 G HN 0.502 nan 8.290 nan 0.000 0.557 138 P HA -0.189 nan 4.420 nan 0.000 0.216 138 P C 1.444 178.698 177.300 -0.077 0.000 1.154 138 P CA 1.123 64.133 63.100 -0.149 0.000 0.865 138 P CB -0.153 31.577 31.700 0.049 0.000 0.789 139 Y N 1.000 121.278 120.300 -0.037 0.000 2.165 139 Y HA -0.242 4.302 4.550 -0.010 0.000 0.286 139 Y C 2.470 178.345 175.900 -0.041 0.000 1.155 139 Y CA 2.164 60.250 58.100 -0.022 0.000 1.164 139 Y CB -0.864 37.629 38.460 0.055 0.000 0.978 139 Y HN 0.016 nan 8.280 nan 0.000 0.513 140 S N -0.252 115.450 115.700 0.003 0.000 2.442 140 S HA -0.178 4.286 4.470 -0.011 0.000 0.236 140 S C 1.699 176.212 174.600 -0.146 0.000 1.007 140 S CA 1.477 59.636 58.200 -0.068 0.000 0.965 140 S CB -0.977 62.219 63.200 -0.007 0.000 0.773 140 S HN 0.534 nan 8.310 nan 0.000 0.504 141 L N 1.753 122.853 121.223 -0.204 0.000 2.599 141 L HA 0.169 4.502 4.340 -0.011 0.000 0.230 141 L C 1.991 178.814 176.870 -0.078 0.000 1.141 141 L CA 0.362 55.077 54.840 -0.208 0.000 0.877 141 L CB -0.300 41.423 42.059 -0.560 0.000 1.009 141 L HN 0.433 nan 8.230 nan 0.000 0.447 142 V N -3.932 115.898 119.914 -0.139 0.000 3.633 142 V HA 0.142 4.255 4.120 -0.011 0.000 0.283 142 V C 0.645 176.702 176.094 -0.062 0.000 1.305 142 V CA -0.183 62.067 62.300 -0.083 0.000 1.153 142 V CB -0.482 31.244 31.823 -0.162 0.000 0.950 142 V HN 0.330 nan 8.190 nan 0.000 0.432 143 Q N 0.319 120.061 119.800 -0.097 0.000 2.266 143 Q HA 0.762 5.096 4.340 -0.011 0.000 0.261 143 Q C -1.392 174.587 176.000 -0.035 0.000 0.985 143 Q CA -0.633 55.134 55.803 -0.061 0.000 0.873 143 Q CB 2.977 31.640 28.738 -0.125 0.000 1.306 143 Q HN 0.335 nan 8.270 nan 0.000 0.447 144 V N 0.913 120.826 119.914 -0.001 0.000 2.524 144 V HA 0.459 4.573 4.120 -0.011 0.000 0.297 144 V C 0.519 176.529 176.094 -0.141 0.000 1.035 144 V CA -0.201 61.965 62.300 -0.223 0.000 0.867 144 V CB 1.446 32.791 31.823 -0.797 0.000 1.004 144 V HN 1.045 nan 8.190 nan 0.000 0.426 145 G N 3.462 112.184 108.800 -0.130 0.000 2.273 145 G HA2 0.065 4.018 3.960 -0.011 0.000 0.280 145 G HA3 0.065 4.018 3.960 -0.011 0.000 0.280 145 G C 1.168 176.045 174.900 -0.039 0.000 1.047 145 G CA 0.727 45.784 45.100 -0.071 0.000 0.869 145 G HN 2.435 nan 8.290 nan 0.000 0.502 146 G N -1.677 107.095 108.800 -0.047 0.000 2.155 146 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.257 146 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.257 146 G C 0.284 175.149 174.900 -0.058 0.000 0.983 146 G CA 1.262 46.337 45.100 -0.040 0.000 0.676 146 G HN 1.049 nan 8.290 nan 0.000 0.528 147 K N 0.151 120.508 120.400 -0.072 0.000 2.207 147 K HA 0.740 5.054 4.320 -0.011 0.000 0.255 147 K C 0.235 176.631 176.600 -0.339 0.000 0.941 147 K CA -0.061 56.111 56.287 -0.193 0.000 0.825 147 K CB 1.982 34.376 32.500 -0.177 0.000 1.119 147 K HN 0.430 nan 8.250 nan 0.000 0.430 148 A N 2.125 124.679 122.820 -0.443 0.000 2.312 148 A HA 0.447 4.761 4.320 -0.011 0.000 0.326 148 A C -0.844 176.381 177.584 -0.598 0.000 1.172 148 A CA -0.383 51.420 52.037 -0.390 0.000 0.821 148 A CB 0.174 19.025 19.000 -0.248 0.000 1.166 148 A HN 0.851 nan 8.150 nan 0.000 0.493 149 Y N 0.877 121.150 120.300 -0.046 0.000 2.641 149 Y HA 0.469 5.013 4.550 -0.010 0.000 0.248 149 Y C 1.258 177.154 175.900 -0.006 0.000 1.170 149 Y CA 0.572 58.677 58.100 0.008 0.000 1.201 149 Y CB 0.869 39.351 38.460 0.037 0.000 1.232 149 Y HN 1.104 nan 8.280 nan 0.000 0.537 150 G N -0.437 108.384 108.800 0.036 0.000 2.455 150 G HA2 0.327 4.281 3.960 -0.011 0.000 0.223 150 G HA3 0.327 4.281 3.960 -0.011 0.000 0.223 150 G C -2.128 172.728 174.900 -0.074 0.000 1.226 150 G CA -0.943 44.155 45.100 -0.003 0.000 0.948 150 G HN -0.084 nan 8.290 nan 0.000 0.478 151 L N 1.695 122.836 121.223 -0.136 0.000 2.409 151 L HA 0.563 4.897 4.340 -0.011 0.000 0.262 151 L C -2.294 174.398 176.870 -0.297 0.000 0.992 151 L CA -2.012 52.659 54.840 -0.281 0.000 0.817 151 L CB 3.027 44.861 42.059 -0.375 0.000 1.350 151 L HN 0.408 nan 8.230 nan 0.000 0.411 152 P HA 0.082 nan 4.420 nan 0.000 0.274 152 P C -0.859 176.364 177.300 -0.127 0.000 1.231 152 P CA -0.133 62.919 63.100 -0.080 0.000 0.790 152 P CB 2.045 33.760 31.700 0.025 0.000 0.951 153 Q N 1.072 120.885 119.800 0.021 0.000 2.580 153 Q HA 0.081 4.415 4.340 -0.011 0.000 0.239 153 Q C -0.123 175.945 176.000 0.112 0.000 0.873 153 Q CA 0.359 56.191 55.803 0.048 0.000 0.951 153 Q CB 0.627 29.373 28.738 0.014 0.000 1.172 153 Q HN 0.620 nan 8.270 nan 0.000 0.616 154 D N -0.364 120.104 120.400 0.113 0.000 2.615 154 D HA 0.203 4.837 4.640 -0.011 0.000 0.267 154 D C -0.845 175.604 176.300 0.248 0.000 1.236 154 D CA -0.260 53.831 54.000 0.152 0.000 0.839 154 D CB 1.421 42.275 40.800 0.091 0.000 1.380 154 D HN 0.151 nan 8.370 nan 0.000 0.433 155 T N -4.126 110.577 114.554 0.249 0.000 2.916 155 T HA 0.703 5.047 4.350 -0.011 0.000 0.292 155 T C 0.270 175.134 174.700 0.274 0.000 1.055 155 T CA -0.837 61.436 62.100 0.289 0.000 1.009 155 T CB 1.751 70.752 68.868 0.221 0.000 1.118 155 T HN 0.630 nan 8.240 nan 0.000 0.497 156 G N 2.164 111.127 108.800 0.272 0.000 5.001 156 G HA2 0.504 4.457 3.960 -0.011 0.000 0.304 156 G HA3 0.504 4.457 3.960 -0.011 0.000 0.304 156 G C -2.695 172.232 174.900 0.046 0.000 1.400 156 G CA -1.456 43.798 45.100 0.258 0.000 1.029 156 G HN 0.646 nan 8.290 nan 0.000 0.584 157 P HA 0.143 nan 4.420 nan 0.000 0.271 157 P C 0.148 177.363 177.300 -0.142 0.000 1.216 157 P CA -0.081 62.990 63.100 -0.048 0.000 0.776 157 P CB 1.853 33.551 31.700 -0.004 0.000 0.881 158 L N 3.346 124.489 121.223 -0.133 0.000 2.349 158 L HA 0.351 4.684 4.340 -0.011 0.000 0.275 158 L C 1.039 177.853 176.870 -0.094 0.000 1.115 158 L CA -0.212 54.525 54.840 -0.172 0.000 0.820 158 L CB 0.826 42.778 42.059 -0.177 0.000 1.135 158 L HN 0.292 nan 8.230 nan 0.000 0.445 159 V N 0.428 120.287 119.914 -0.093 0.000 3.105 159 V HA 0.536 4.649 4.120 -0.011 0.000 0.311 159 V C -1.680 174.507 176.094 0.156 0.000 1.287 159 V CA -0.956 61.386 62.300 0.070 0.000 1.066 159 V CB 2.028 33.970 31.823 0.197 0.000 1.105 159 V HN 0.495 nan 8.190 nan 0.000 0.462 160 Y N 1.125 121.538 120.300 0.188 0.000 2.326 160 Y HA 0.791 5.334 4.550 -0.011 0.000 0.331 160 Y C -1.338 174.902 175.900 0.566 0.000 0.962 160 Y CA -1.820 56.480 58.100 0.333 0.000 1.167 160 Y CB 1.468 40.200 38.460 0.454 0.000 1.148 160 Y HN 0.573 nan 8.280 nan 0.000 0.463 161 F N 7.070 126.947 119.950 -0.121 0.000 2.404 161 F HA 0.452 4.973 4.527 -0.011 0.000 0.339 161 F C -0.473 175.298 175.800 -0.048 0.000 1.105 161 F CA -1.295 56.681 58.000 -0.040 0.000 1.087 161 F CB 0.444 39.255 39.000 -0.314 0.000 1.143 161 F HN 0.524 nan 8.300 nan 0.000 0.491 162 Y N 0.087 120.518 120.300 0.218 0.000 2.581 162 Y HA 0.425 4.968 4.550 -0.011 0.000 0.337 162 Y C -1.002 174.754 175.900 -0.240 0.000 1.108 162 Y CA -1.399 56.669 58.100 -0.053 0.000 1.033 162 Y CB 1.231 39.354 38.460 -0.562 0.000 1.318 162 Y HN 0.492 nan 8.280 nan 0.000 0.459 163 N N 3.313 121.586 118.700 -0.711 0.000 2.439 163 N HA 0.080 4.814 4.740 -0.011 0.000 0.243 163 N C 0.477 175.730 175.510 -0.428 0.000 1.088 163 N CA -0.019 52.442 53.050 -0.981 0.000 0.940 163 N CB 1.425 39.190 38.487 -1.203 0.000 1.180 163 N HN 0.994 nan 8.380 nan 0.000 0.505 164 K N 3.389 123.499 120.400 -0.484 0.000 2.097 164 K HA -0.099 4.214 4.320 -0.011 0.000 0.206 164 K C 1.580 178.173 176.600 -0.012 0.000 1.049 164 K CA 1.443 57.647 56.287 -0.140 0.000 0.933 164 K CB 0.037 32.445 32.500 -0.154 0.000 0.717 164 K HN 0.552 nan 8.250 nan 0.000 0.442 165 A N 1.343 124.090 122.820 -0.122 0.000 1.902 165 A HA -0.160 4.153 4.320 -0.011 0.000 0.217 165 A C 1.872 179.443 177.584 -0.022 0.000 1.181 165 A CA 1.593 53.585 52.037 -0.075 0.000 0.623 165 A CB -0.404 18.515 19.000 -0.134 0.000 0.818 165 A HN 0.353 nan 8.150 nan 0.000 0.443 166 E N -0.873 119.308 120.200 -0.032 0.000 2.152 166 E HA -0.111 4.232 4.350 -0.011 0.000 0.192 166 E C 1.702 178.377 176.600 0.124 0.000 0.983 166 E CA 0.686 57.094 56.400 0.014 0.000 0.818 166 E CB -0.414 29.268 29.700 -0.030 0.000 0.758 166 E HN 0.629 nan 8.360 nan 0.000 0.467 167 F N 2.225 122.158 119.950 -0.028 0.000 2.095 167 F HA -0.161 4.359 4.527 -0.011 0.000 0.298 167 F C 2.402 178.198 175.800 -0.007 0.000 1.104 167 F CA 1.109 59.118 58.000 0.015 0.000 1.232 167 F CB -0.316 38.753 39.000 0.116 0.000 0.987 167 F HN -0.022 nan 8.300 nan 0.000 0.475 168 E N 0.364 120.677 120.200 0.187 0.000 2.077 168 E HA -0.204 4.139 4.350 -0.011 0.000 0.193 168 E C 2.114 178.730 176.600 0.026 0.000 0.989 168 E CA 1.107 57.560 56.400 0.088 0.000 0.800 168 E CB -0.442 29.297 29.700 0.065 0.000 0.746 168 E HN 0.428 nan 8.360 nan 0.000 0.452 169 K N 0.371 120.775 120.400 0.008 0.000 2.211 169 K HA -0.061 4.253 4.320 -0.011 0.000 0.204 169 K C 2.029 178.600 176.600 -0.048 0.000 1.047 169 K CA 0.691 56.964 56.287 -0.024 0.000 0.935 169 K CB -0.044 32.435 32.500 -0.035 0.000 0.728 169 K HN 0.087 nan 8.250 nan 0.000 0.452 170 L N -0.745 120.438 121.223 -0.068 0.000 2.592 170 L HA 0.136 4.469 4.340 -0.011 0.000 0.227 170 L C 1.055 177.863 176.870 -0.103 0.000 1.127 170 L CA 0.219 54.990 54.840 -0.115 0.000 0.884 170 L CB 0.345 42.285 42.059 -0.199 0.000 1.065 170 L HN 0.407 nan 8.230 nan 0.000 0.457 171 G N 0.894 109.659 108.800 -0.059 0.000 2.159 171 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.256 171 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.256 171 G C 0.246 175.123 174.900 -0.039 0.000 0.977 171 G CA -0.228 44.846 45.100 -0.042 0.000 0.652 171 G HN 0.296 nan 8.290 nan 0.000 0.531 172 I N 2.635 123.174 120.570 -0.051 0.000 2.260 172 I HA 0.257 4.421 4.170 -0.011 0.000 0.297 172 I C 1.697 177.887 176.117 0.122 0.000 1.143 172 I CA 0.543 61.826 61.300 -0.027 0.000 1.271 172 I CB 0.745 38.616 38.000 -0.214 0.000 1.461 172 I HN 0.234 nan 8.210 nan 0.000 0.530 173 T N 0.954 115.560 114.554 0.087 0.000 3.086 173 T HA 0.151 4.495 4.350 -0.011 0.000 0.250 173 T C 0.351 175.118 174.700 0.111 0.000 1.074 173 T CA -0.227 61.935 62.100 0.102 0.000 0.988 173 T CB -0.094 68.811 68.868 0.060 0.000 0.988 173 T HN 0.700 nan 8.240 nan 0.000 0.530 174 E N 0.565 120.838 120.200 0.121 0.000 2.390 174 E HA 0.414 4.757 4.350 -0.011 0.000 0.277 174 E C -1.238 175.447 176.600 0.141 0.000 0.939 174 E CA -1.214 55.252 56.400 0.109 0.000 0.769 174 E CB 1.292 31.041 29.700 0.082 0.000 1.251 174 E HN -0.073 nan 8.360 nan 0.000 0.450 175 I N 2.898 123.533 120.570 0.108 0.000 2.581 175 I HA 0.130 4.294 4.170 -0.011 0.000 0.285 175 I C -2.058 174.202 176.117 0.238 0.000 1.129 175 I CA -2.062 59.341 61.300 0.171 0.000 1.397 175 I CB -0.390 37.669 38.000 0.099 0.000 1.399 175 I HN 0.421 nan 8.210 nan 0.000 0.537 176 P HA 0.033 nan 4.420 nan 0.000 0.264 176 P C 0.343 177.920 177.300 0.462 0.000 1.193 176 P CA -0.006 63.258 63.100 0.273 0.000 0.763 176 P CB 0.561 32.369 31.700 0.180 0.000 0.810 177 Q N 0.366 120.338 119.800 0.287 0.000 2.319 177 Q HA 0.073 4.407 4.340 -0.011 0.000 0.209 177 Q C 0.682 176.790 176.000 0.181 0.000 0.884 177 Q CA 0.706 56.633 55.803 0.207 0.000 0.938 177 Q CB 0.172 28.942 28.738 0.053 0.000 1.098 177 Q HN 0.551 nan 8.270 nan 0.000 0.517 178 T N -3.866 110.832 114.554 0.240 0.000 2.940 178 T HA 0.669 5.012 4.350 -0.011 0.000 0.288 178 T C 1.144 176.019 174.700 0.292 0.000 1.033 178 T CA -0.125 62.090 62.100 0.192 0.000 1.033 178 T CB 1.921 70.852 68.868 0.104 0.000 1.079 178 T HN -0.031 nan 8.240 nan 0.000 0.496 179 A N 1.363 124.311 122.820 0.213 0.000 1.908 179 A HA -0.098 4.215 4.320 -0.011 0.000 0.218 179 A C 1.949 179.646 177.584 0.188 0.000 1.181 179 A CA 1.851 54.009 52.037 0.201 0.000 0.627 179 A CB -1.092 18.003 19.000 0.159 0.000 0.818 179 A HN 0.899 nan 8.150 nan 0.000 0.445 180 D N -0.817 119.655 120.400 0.120 0.000 2.123 180 D HA -0.161 4.473 4.640 -0.011 0.000 0.196 180 D C 1.901 178.236 176.300 0.059 0.000 0.992 180 D CA 1.691 55.736 54.000 0.074 0.000 0.833 180 D CB -0.327 40.502 40.800 0.049 0.000 0.954 180 D HN 0.741 nan 8.370 nan 0.000 0.455 181 E N -0.634 119.614 120.200 0.079 0.000 2.106 181 E HA -0.144 4.200 4.350 -0.011 0.000 0.192 181 E C 1.950 178.559 176.600 0.014 0.000 0.984 181 E CA 0.483 56.911 56.400 0.046 0.000 0.806 181 E CB -0.271 29.472 29.700 0.071 0.000 0.750 181 E HN 0.228 nan 8.360 nan 0.000 0.458 182 F N 0.744 120.638 119.950 -0.093 0.000 2.102 182 F HA -0.122 4.398 4.527 -0.011 0.000 0.298 182 F C 1.873 177.542 175.800 -0.219 0.000 1.105 182 F CA 1.569 59.426 58.000 -0.239 0.000 1.239 182 F CB -0.070 38.583 39.000 -0.577 0.000 0.991 182 F HN 0.029 nan 8.300 nan 0.000 0.474 183 I N 0.151 120.763 120.570 0.070 0.000 2.208 183 I HA -0.347 3.817 4.170 -0.011 0.000 0.245 183 I C 2.678 178.713 176.117 -0.136 0.000 1.097 183 I CA 1.211 62.475 61.300 -0.059 0.000 1.363 183 I CB -0.908 37.063 38.000 -0.048 0.000 1.051 183 I HN 0.245 nan 8.210 nan 0.000 0.413 184 A N 0.739 123.492 122.820 -0.112 0.000 1.883 184 A HA -0.205 4.108 4.320 -0.011 0.000 0.217 184 A C 2.550 180.020 177.584 -0.189 0.000 1.186 184 A CA 2.013 53.977 52.037 -0.122 0.000 0.624 184 A CB -0.927 18.023 19.000 -0.083 0.000 0.822 184 A HN 0.439 nan 8.150 nan 0.000 0.444 185 A N -0.304 122.355 122.820 -0.269 0.000 1.933 185 A HA 0.168 4.481 4.320 -0.011 0.000 0.218 185 A C 2.476 179.807 177.584 -0.421 0.000 1.175 185 A CA 2.061 53.880 52.037 -0.364 0.000 0.628 185 A CB -0.933 17.786 19.000 -0.468 0.000 0.814 185 A HN 1.075 nan 8.150 nan 0.000 0.444 186 A N -0.258 122.284 122.820 -0.462 0.000 1.930 186 A HA -0.124 4.190 4.320 -0.011 0.000 0.217 186 A C 2.089 179.543 177.584 -0.217 0.000 1.175 186 A CA 1.754 53.574 52.037 -0.362 0.000 0.627 186 A CB -0.363 18.460 19.000 -0.294 0.000 0.815 186 A HN 0.544 nan 8.150 nan 0.000 0.443 187 K N -0.823 119.469 120.400 -0.181 0.000 2.057 187 K HA -0.077 4.236 4.320 -0.011 0.000 0.206 187 K C 2.086 178.600 176.600 -0.144 0.000 1.050 187 K CA 1.689 57.899 56.287 -0.128 0.000 0.935 187 K CB -0.366 32.073 32.500 -0.102 0.000 0.715 187 K HN 0.447 nan 8.250 nan 0.000 0.439 188 T N 1.093 115.543 114.554 -0.173 0.000 2.684 188 T HA -0.192 4.151 4.350 -0.011 0.000 0.267 188 T C 1.991 176.568 174.700 -0.205 0.000 1.036 188 T CA 1.527 63.523 62.100 -0.174 0.000 1.148 188 T CB -0.312 68.446 68.868 -0.183 0.000 0.863 188 T HN 0.341 nan 8.240 nan 0.000 0.436 189 A N 1.418 124.080 122.820 -0.263 0.000 1.902 189 A HA 0.131 4.445 4.320 -0.011 0.000 0.217 189 A C 2.646 180.028 177.584 -0.337 0.000 1.181 189 A CA 1.904 53.758 52.037 -0.306 0.000 0.623 189 A CB -1.119 17.671 19.000 -0.351 0.000 0.818 189 A HN 0.517 nan 8.150 nan 0.000 0.443 190 A N -0.244 122.403 122.820 -0.288 0.000 1.933 190 A HA 0.195 4.508 4.320 -0.011 0.000 0.218 190 A C 2.441 179.909 177.584 -0.193 0.000 1.175 190 A CA 1.888 53.756 52.037 -0.283 0.000 0.628 190 A CB -0.909 18.067 19.000 -0.041 0.000 0.814 190 A HN 1.087 nan 8.150 nan 0.000 0.444 191 A N -0.487 122.246 122.820 -0.145 0.000 2.019 191 A HA 0.251 4.564 4.320 -0.011 0.000 0.219 191 A C 2.085 179.600 177.584 -0.116 0.000 1.164 191 A CA 1.652 53.627 52.037 -0.103 0.000 0.644 191 A CB -0.572 18.373 19.000 -0.090 0.000 0.805 191 A HN 1.082 nan 8.150 nan 0.000 0.449 192 A N -1.643 121.079 122.820 -0.163 0.000 2.379 192 A HA 0.451 4.764 4.320 -0.011 0.000 0.236 192 A C 1.589 179.061 177.584 -0.186 0.000 1.272 192 A CA 0.926 52.870 52.037 -0.155 0.000 0.886 192 A CB -0.983 17.922 19.000 -0.158 0.000 0.962 192 A HN 1.795 nan 8.150 nan 0.000 0.504 193 G N -0.266 108.389 108.800 -0.241 0.000 2.179 193 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.257 193 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.257 193 G C 0.048 174.674 174.900 -0.457 0.000 1.010 193 G CA 0.685 45.627 45.100 -0.264 0.000 0.736 193 G HN 0.413 nan 8.290 nan 0.000 0.513 194 K N -0.861 119.144 120.400 -0.659 0.000 2.281 194 K HA 0.717 5.031 4.320 -0.011 0.000 0.242 194 K C -0.950 175.063 176.600 -0.978 0.000 0.971 194 K CA -0.797 55.140 56.287 -0.583 0.000 0.834 194 K CB 1.626 33.949 32.500 -0.296 0.000 1.181 194 K HN 0.157 nan 8.250 nan 0.000 0.435 195 Y N 0.778 121.096 120.300 0.030 0.000 2.346 195 Y HA 0.311 4.856 4.550 -0.010 0.000 0.332 195 Y C 1.093 177.077 175.900 0.139 0.000 0.985 195 Y CA -0.861 57.277 58.100 0.062 0.000 1.112 195 Y CB 1.072 39.584 38.460 0.087 0.000 1.170 195 Y HN 0.489 nan 8.280 nan 0.000 0.447 196 I N -0.555 120.146 120.570 0.218 0.000 3.875 196 I HA 0.387 4.550 4.170 -0.011 0.000 0.329 196 I C -0.149 176.338 176.117 0.616 0.000 1.295 196 I CA 0.259 61.773 61.300 0.357 0.000 1.129 196 I CB 0.396 38.425 38.000 0.049 0.000 1.008 196 I HN 0.461 nan 8.210 nan 0.000 0.413 197 M N 1.840 121.755 119.600 0.525 0.000 2.484 197 M HA 0.520 4.993 4.480 -0.011 0.000 0.289 197 M C -0.909 175.674 176.300 0.471 0.000 1.206 197 M CA -0.759 54.883 55.300 0.571 0.000 0.892 197 M CB 2.215 35.128 32.600 0.522 0.000 1.712 197 M HN 0.209 nan 8.290 nan 0.000 0.462 198 S N 2.533 118.532 115.700 0.499 0.000 2.501 198 S HA 0.705 5.168 4.470 -0.011 0.000 0.301 198 S C -1.390 173.512 174.600 0.504 0.000 1.096 198 S CA -0.576 57.888 58.200 0.439 0.000 1.063 198 S CB 1.303 64.785 63.200 0.470 0.000 1.042 198 S HN 0.710 nan 8.310 nan 0.000 0.494 199 Y N 1.920 122.370 120.300 0.251 0.000 2.342 199 Y HA 0.430 4.974 4.550 -0.011 0.000 0.338 199 Y C -0.374 175.552 175.900 0.044 0.000 0.965 199 Y CA -0.505 57.664 58.100 0.115 0.000 1.159 199 Y CB 1.319 39.841 38.460 0.103 0.000 1.157 199 Y HN 0.784 nan 8.280 nan 0.000 0.486 200 Q N 9.018 128.576 119.800 -0.404 0.000 2.560 200 Q HA 0.233 4.566 4.340 -0.011 0.000 0.238 200 Q C -1.985 173.733 176.000 -0.470 0.000 1.079 200 Q CA -2.045 53.565 55.803 -0.321 0.000 0.866 200 Q CB 1.364 29.950 28.738 -0.252 0.000 1.153 200 Q HN 0.557 nan 8.270 nan 0.000 0.530 201 P HA -0.191 nan 4.420 nan 0.000 0.220 201 P C 0.490 177.681 177.300 -0.181 0.000 1.148 201 P CA 1.263 64.151 63.100 -0.353 0.000 0.803 201 P CB 0.250 31.868 31.700 -0.137 0.000 0.782 202 D N -0.800 119.536 120.400 -0.107 0.000 2.363 202 D HA -0.086 4.547 4.640 -0.011 0.000 0.226 202 D C 1.060 177.378 176.300 0.030 0.000 1.020 202 D CA 0.577 54.571 54.000 -0.009 0.000 0.892 202 D CB -0.386 40.459 40.800 0.074 0.000 0.900 202 D HN 0.141 nan 8.370 nan 0.000 0.531 203 E N -0.542 119.626 120.200 -0.053 0.000 2.714 203 E HA 0.288 4.631 4.350 -0.011 0.000 0.219 203 E C 1.445 178.006 176.600 -0.065 0.000 0.979 203 E CA 0.070 56.468 56.400 -0.004 0.000 1.092 203 E CB 0.992 30.684 29.700 -0.015 0.000 1.049 203 E HN 0.277 nan 8.360 nan 0.000 0.487 204 A N 0.766 123.506 122.820 -0.133 0.000 1.908 204 A HA -0.106 4.207 4.320 -0.011 0.000 0.218 204 A C 2.253 179.823 177.584 -0.024 0.000 1.181 204 A CA 1.957 53.907 52.037 -0.144 0.000 0.627 204 A CB -0.889 17.995 19.000 -0.194 0.000 0.818 204 A HN 0.286 nan 8.150 nan 0.000 0.445 205 G N -0.827 107.978 108.800 0.009 0.000 2.470 205 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.220 205 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.220 205 G C 1.291 176.328 174.900 0.228 0.000 1.121 205 G CA 1.127 46.281 45.100 0.091 0.000 0.766 205 G HN 0.590 nan 8.290 nan 0.000 0.553 206 N N -0.544 118.243 118.700 0.144 0.000 2.646 206 N HA 0.088 4.821 4.740 -0.011 0.000 0.214 206 N C 1.988 177.534 175.510 0.059 0.000 1.042 206 N CA 0.438 53.576 53.050 0.147 0.000 0.925 206 N CB -0.402 38.183 38.487 0.164 0.000 1.383 206 N HN 0.298 nan 8.380 nan 0.000 0.439 207 M N 0.900 120.511 119.600 0.018 0.000 2.134 207 M HA 0.116 4.589 4.480 -0.011 0.000 0.262 207 M C 1.775 178.036 176.300 -0.065 0.000 1.076 207 M CA 1.310 56.580 55.300 -0.051 0.000 1.143 207 M CB 0.061 32.615 32.600 -0.077 0.000 1.346 207 M HN -0.053 nan 8.290 nan 0.000 0.421 208 I N 0.379 120.931 120.570 -0.029 0.000 2.353 208 I HA -0.242 3.921 4.170 -0.011 0.000 0.248 208 I C 2.605 178.816 176.117 0.157 0.000 1.119 208 I CA 1.340 62.678 61.300 0.065 0.000 1.417 208 I CB -0.343 37.675 38.000 0.030 0.000 1.078 208 I HN 0.490 nan 8.210 nan 0.000 0.421 209 S N 0.871 116.632 115.700 0.101 0.000 2.370 209 S HA -0.150 4.314 4.470 -0.011 0.000 0.226 209 S C 2.168 176.482 174.600 -0.476 0.000 1.033 209 S CA 1.267 59.388 58.200 -0.132 0.000 1.011 209 S CB -1.342 61.837 63.200 -0.035 0.000 0.852 209 S HN 0.476 nan 8.310 nan 0.000 0.457 210 G N 1.777 110.382 108.800 -0.325 0.000 2.402 210 G HA2 0.016 3.970 3.960 -0.011 0.000 0.216 210 G HA3 0.016 3.970 3.960 -0.011 0.000 0.216 210 G C 1.487 176.200 174.900 -0.312 0.000 1.162 210 G CA 0.835 45.711 45.100 -0.372 0.000 0.777 210 G HN 0.502 nan 8.290 nan 0.000 0.539 211 L N 0.659 121.729 121.223 -0.255 0.000 2.017 211 L HA -0.046 4.287 4.340 -0.011 0.000 0.208 211 L C 3.416 180.199 176.870 -0.144 0.000 1.073 211 L CA 1.097 55.738 54.840 -0.332 0.000 0.745 211 L CB -0.455 41.270 42.059 -0.557 0.000 0.894 211 L HN 0.296 nan 8.230 nan 0.000 0.432 212 A N 0.309 123.123 122.820 -0.009 0.000 1.933 212 A HA -0.122 4.191 4.320 -0.011 0.000 0.218 212 A C 2.338 179.911 177.584 -0.019 0.000 1.175 212 A CA 1.699 53.788 52.037 0.086 0.000 0.628 212 A CB -1.204 17.994 19.000 0.330 0.000 0.814 212 A HN 0.455 nan 8.150 nan 0.000 0.444 213 G N -0.923 107.707 108.800 -0.284 0.000 2.534 213 G HA2 0.136 4.090 3.960 -0.011 0.000 0.217 213 G HA3 0.136 4.090 3.960 -0.011 0.000 0.217 213 G C 1.530 176.374 174.900 -0.094 0.000 1.128 213 G CA 1.069 45.981 45.100 -0.313 0.000 0.784 213 G HN 0.748 nan 8.290 nan 0.000 0.542 214 A N 1.255 124.007 122.820 -0.114 0.000 1.978 214 A HA -0.036 4.278 4.320 -0.011 0.000 0.220 214 A C 2.536 180.112 177.584 -0.014 0.000 1.170 214 A CA 2.339 54.338 52.037 -0.065 0.000 0.636 214 A CB -0.384 18.572 19.000 -0.073 0.000 0.810 214 A HN 0.709 nan 8.150 nan 0.000 0.448 215 S N -2.458 113.248 115.700 0.010 0.000 2.540 215 S HA 0.510 4.973 4.470 -0.011 0.000 0.218 215 S C 0.614 175.239 174.600 0.043 0.000 0.977 215 S CA 0.387 58.602 58.200 0.025 0.000 0.918 215 S CB 0.125 63.344 63.200 0.032 0.000 0.806 215 S HN 1.600 nan 8.310 nan 0.000 0.496 216 G N -0.415 108.424 108.800 0.065 0.000 2.386 216 G HA2 0.452 4.406 3.960 -0.011 0.000 0.302 216 G HA3 0.452 4.406 3.960 -0.011 0.000 0.302 216 G C -0.282 174.675 174.900 0.096 0.000 1.629 216 G CA -0.424 44.718 45.100 0.069 0.000 0.917 216 G HN 0.504 nan 8.290 nan 0.000 0.676 217 G N -0.776 108.010 108.800 -0.023 0.000 2.594 217 G HA2 0.385 4.339 3.960 -0.011 0.000 0.243 217 G HA3 0.385 4.339 3.960 -0.011 0.000 0.243 217 G C 0.454 175.316 174.900 -0.063 0.000 1.229 217 G CA -0.093 44.841 45.100 -0.276 0.000 0.843 217 G HN 0.534 nan 8.290 nan 0.000 0.578 218 W N -0.428 120.500 121.300 -0.619 0.000 2.996 218 W HA 0.317 4.970 4.660 -0.012 0.000 0.270 218 W C -0.428 175.685 176.519 -0.678 0.000 1.280 218 W CA -0.688 56.279 57.345 -0.630 0.000 1.549 218 W CB -0.238 28.693 29.460 -0.881 0.000 1.079 218 W HN 0.329 nan 8.180 nan 0.000 0.629 219 Y N 1.343 121.665 120.300 0.036 0.000 2.346 219 Y HA 0.400 4.944 4.550 -0.011 0.000 0.332 219 Y C -0.038 175.977 175.900 0.192 0.000 0.985 219 Y CA -1.876 56.331 58.100 0.178 0.000 1.112 219 Y CB 1.030 39.581 38.460 0.152 0.000 1.170 219 Y HN -0.209 nan 8.280 nan 0.000 0.447 220 K N 0.714 121.346 120.400 0.388 0.000 2.464 220 K HA 0.810 5.123 4.320 -0.011 0.000 0.253 220 K C -1.733 174.821 176.600 -0.077 0.000 0.933 220 K CA -1.045 55.310 56.287 0.114 0.000 0.801 220 K CB 2.303 34.818 32.500 0.026 0.000 1.271 220 K HN 0.296 nan 8.250 nan 0.000 0.430 221 V N 2.941 122.594 119.914 -0.436 0.000 2.488 221 V HA 0.179 4.292 4.120 -0.011 0.000 0.277 221 V C -0.152 175.762 176.094 -0.300 0.000 1.046 221 V CA -0.315 61.598 62.300 -0.645 0.000 0.986 221 V CB 0.775 32.111 31.823 -0.811 0.000 0.989 221 V HN 0.681 nan 8.190 nan 0.000 0.475 222 K N 4.422 124.690 120.400 -0.219 0.000 2.533 222 K HA 0.459 4.772 4.320 -0.011 0.000 0.207 222 K C 0.975 177.506 176.600 -0.115 0.000 1.052 222 K CA 0.377 56.591 56.287 -0.121 0.000 1.030 222 K CB 1.106 33.573 32.500 -0.056 0.000 1.522 222 K HN 0.987 nan 8.250 nan 0.000 0.543 223 G N 3.099 111.818 108.800 -0.134 0.000 3.181 223 G HA2 -0.416 3.537 3.960 -0.011 0.000 0.322 223 G HA3 -0.416 3.537 3.960 -0.011 0.000 0.322 223 G C 0.578 175.414 174.900 -0.106 0.000 1.246 223 G CA 0.782 45.820 45.100 -0.103 0.000 0.989 223 G HN 0.659 nan 8.290 nan 0.000 0.607 224 D N 0.986 121.346 120.400 -0.067 0.000 2.339 224 D HA 0.428 5.062 4.640 -0.011 0.000 0.217 224 D C 0.840 177.125 176.300 -0.025 0.000 1.050 224 D CA 1.058 55.034 54.000 -0.039 0.000 0.856 224 D CB 0.439 41.231 40.800 -0.012 0.000 0.922 224 D HN 0.531 nan 8.370 nan 0.000 0.518 225 S N -0.906 114.760 115.700 -0.056 0.000 2.550 225 S HA 0.382 4.846 4.470 -0.011 0.000 0.270 225 S C -1.396 173.175 174.600 -0.049 0.000 1.145 225 S CA -1.007 57.201 58.200 0.013 0.000 0.852 225 S CB 0.928 64.165 63.200 0.061 0.000 1.119 225 S HN 0.139 nan 8.310 nan 0.000 0.465 226 W N 1.435 122.763 121.300 0.047 0.000 2.202 226 W HA 0.547 5.201 4.660 -0.009 0.000 0.332 226 W C -0.399 176.164 176.519 0.073 0.000 1.263 226 W CA -0.284 57.100 57.345 0.065 0.000 1.223 226 W CB 0.591 30.101 29.460 0.084 0.000 1.128 226 W HN 0.285 nan 8.180 nan 0.000 0.573 227 V N 3.964 124.079 119.914 0.335 0.000 2.448 227 V HA 0.443 4.556 4.120 -0.011 0.000 0.295 227 V C -0.485 175.786 176.094 0.295 0.000 1.025 227 V CA -1.087 61.355 62.300 0.238 0.000 0.859 227 V CB 1.342 33.242 31.823 0.127 0.000 0.988 227 V HN 0.251 nan 8.190 nan 0.000 0.431 228 V N 4.086 124.142 119.914 0.237 0.000 2.448 228 V HA 0.590 4.704 4.120 -0.011 0.000 0.295 228 V C -0.397 175.739 176.094 0.070 0.000 1.025 228 V CA -0.517 61.918 62.300 0.225 0.000 0.859 228 V CB 1.868 33.850 31.823 0.264 0.000 0.988 228 V HN 0.913 nan 8.190 nan 0.000 0.431 229 N N 2.331 121.012 118.700 -0.031 0.000 2.621 229 N HA 0.176 4.910 4.740 -0.011 0.000 0.271 229 N C 0.415 175.723 175.510 -0.337 0.000 1.181 229 N CA 0.104 53.084 53.050 -0.117 0.000 0.805 229 N CB 1.854 40.309 38.487 -0.054 0.000 1.351 229 N HN 0.681 nan 8.380 nan 0.000 0.539 230 T N -0.861 113.362 114.554 -0.552 0.000 3.144 230 T HA 0.199 4.543 4.350 -0.011 0.000 0.249 230 T C 0.135 174.327 174.700 -0.846 0.000 1.089 230 T CA 0.330 61.640 62.100 -1.317 0.000 0.989 230 T CB -0.189 67.946 68.868 -1.222 0.000 0.992 230 T HN 0.459 nan 8.240 nan 0.000 0.540 231 E N 2.707 122.668 120.200 -0.398 0.000 3.012 231 E HA 0.183 4.527 4.350 -0.011 0.000 0.228 231 E C 0.203 176.713 176.600 -0.150 0.000 1.184 231 E CA -0.433 55.833 56.400 -0.222 0.000 1.407 231 E CB 0.515 30.149 29.700 -0.110 0.000 1.438 231 E HN 0.629 nan 8.360 nan 0.000 0.435 232 T N -2.532 111.942 114.554 -0.133 0.000 2.754 232 T HA 0.065 4.409 4.350 -0.011 0.000 0.286 232 T C 0.951 175.632 174.700 -0.033 0.000 0.997 232 T CA -0.651 61.434 62.100 -0.024 0.000 0.982 232 T CB 1.037 69.964 68.868 0.098 0.000 1.027 232 T HN -0.113 nan 8.240 nan 0.000 0.529 233 D N 0.815 121.215 120.400 -0.000 0.000 2.182 233 D HA -0.010 4.623 4.640 -0.011 0.000 0.201 233 D C 2.258 178.560 176.300 0.003 0.000 0.986 233 D CA 1.590 55.590 54.000 0.000 0.000 0.847 233 D CB -0.918 39.890 40.800 0.012 0.000 0.942 233 D HN 0.794 nan 8.370 nan 0.000 0.467 234 G N 0.134 108.950 108.800 0.026 0.000 2.402 234 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.216 234 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.216 234 G C 1.868 176.752 174.900 -0.027 0.000 1.162 234 G CA 0.882 46.008 45.100 0.043 0.000 0.777 234 G HN 0.233 nan 8.290 nan 0.000 0.539 235 S N 0.606 116.215 115.700 -0.151 0.000 2.359 235 S HA -0.100 4.364 4.470 -0.011 0.000 0.224 235 S C 2.260 176.519 174.600 -0.567 0.000 1.035 235 S CA 1.501 59.259 58.200 -0.737 0.000 1.018 235 S CB -0.202 62.424 63.200 -0.958 0.000 0.876 235 S HN 0.436 nan 8.310 nan 0.000 0.448 236 K N 1.326 121.587 120.400 -0.233 0.000 2.057 236 K HA -0.014 4.299 4.320 -0.011 0.000 0.207 236 K C 2.386 179.010 176.600 0.041 0.000 1.049 236 K CA 1.234 57.484 56.287 -0.062 0.000 0.931 236 K CB -0.304 32.182 32.500 -0.023 0.000 0.714 236 K HN 0.344 nan 8.250 nan 0.000 0.440 237 A N 0.877 123.727 122.820 0.050 0.000 1.929 237 A HA -0.112 4.201 4.320 -0.011 0.000 0.216 237 A C 2.210 179.923 177.584 0.215 0.000 1.176 237 A CA 1.749 53.851 52.037 0.108 0.000 0.628 237 A CB -0.786 18.261 19.000 0.077 0.000 0.816 237 A HN 0.214 nan 8.150 nan 0.000 0.444 238 T N 0.359 115.073 114.554 0.265 0.000 2.708 238 T HA -0.021 4.322 4.350 -0.011 0.000 0.266 238 T C 2.250 177.339 174.700 0.649 0.000 1.037 238 T CA 1.568 63.989 62.100 0.535 0.000 1.146 238 T CB -0.446 68.729 68.868 0.512 0.000 0.865 238 T HN 0.580 nan 8.240 nan 0.000 0.435 239 A N 1.609 124.746 122.820 0.528 0.000 1.883 239 A HA -0.179 4.134 4.320 -0.011 0.000 0.217 239 A C 2.121 179.938 177.584 0.389 0.000 1.186 239 A CA 2.165 54.537 52.037 0.557 0.000 0.624 239 A CB -0.893 18.400 19.000 0.487 0.000 0.822 239 A HN 0.504 nan 8.150 nan 0.000 0.444 240 D N -1.546 119.024 120.400 0.284 0.000 2.117 240 D HA -0.163 4.471 4.640 -0.011 0.000 0.197 240 D C 1.619 178.040 176.300 0.200 0.000 0.987 240 D CA 1.376 55.495 54.000 0.199 0.000 0.829 240 D CB -0.267 40.622 40.800 0.149 0.000 0.961 240 D HN 0.363 nan 8.370 nan 0.000 0.460 241 F N -0.110 119.883 119.950 0.071 0.000 2.075 241 F HA -0.187 4.333 4.527 -0.011 0.000 0.297 241 F C 1.847 177.612 175.800 -0.058 0.000 1.113 241 F CA 1.576 59.532 58.000 -0.073 0.000 1.218 241 F CB -0.739 38.129 39.000 -0.220 0.000 0.984 241 F HN 0.028 nan 8.300 nan 0.000 0.472 242 Y N -0.234 120.206 120.300 0.234 0.000 2.293 242 Y HA -0.213 4.331 4.550 -0.009 0.000 0.291 242 Y C 2.618 178.486 175.900 -0.054 0.000 1.137 242 Y CA 1.345 59.497 58.100 0.087 0.000 1.202 242 Y CB -0.672 37.992 38.460 0.339 0.000 0.990 242 Y HN 0.168 nan 8.280 nan 0.000 0.537 243 Q N 0.680 120.569 119.800 0.149 0.000 2.050 243 Q HA -0.224 4.110 4.340 -0.011 0.000 0.202 243 Q C 2.025 178.014 176.000 -0.019 0.000 0.980 243 Q CA 1.954 57.788 55.803 0.051 0.000 0.840 243 Q CB -0.226 28.565 28.738 0.088 0.000 0.898 243 Q HN 0.485 nan 8.270 nan 0.000 0.424 244 Q N -0.456 119.321 119.800 -0.039 0.000 2.084 244 Q HA -0.135 4.198 4.340 -0.011 0.000 0.202 244 Q C 2.218 178.148 176.000 -0.117 0.000 0.978 244 Q CA 1.437 57.197 55.803 -0.072 0.000 0.844 244 Q CB -0.161 28.532 28.738 -0.074 0.000 0.898 244 Q HN 0.401 nan 8.270 nan 0.000 0.426 245 L N 0.345 121.449 121.223 -0.198 0.000 2.012 245 L HA -0.237 4.096 4.340 -0.011 0.000 0.210 245 L C 2.364 179.183 176.870 -0.085 0.000 1.073 245 L CA 1.127 55.864 54.840 -0.170 0.000 0.748 245 L CB -0.474 41.433 42.059 -0.253 0.000 0.891 245 L HN 0.254 nan 8.230 nan 0.000 0.431 246 L N -0.685 120.481 121.223 -0.095 0.000 2.056 246 L HA -0.204 4.129 4.340 -0.011 0.000 0.207 246 L C 2.203 179.029 176.870 -0.073 0.000 1.078 246 L CA 0.954 55.727 54.840 -0.112 0.000 0.749 246 L CB -0.607 41.325 42.059 -0.212 0.000 0.901 246 L HN 0.264 nan 8.230 nan 0.000 0.433 247 D N 0.364 120.728 120.400 -0.060 0.000 2.178 247 D HA -0.130 4.503 4.640 -0.011 0.000 0.201 247 D C 1.967 178.248 176.300 -0.031 0.000 0.980 247 D CA 1.422 55.398 54.000 -0.039 0.000 0.842 247 D CB 0.073 40.855 40.800 -0.030 0.000 0.948 247 D HN 0.305 nan 8.370 nan 0.000 0.472 248 A N -0.066 122.733 122.820 -0.035 0.000 2.275 248 A HA 0.087 4.401 4.320 -0.011 0.000 0.212 248 A C 0.558 178.141 177.584 -0.001 0.000 1.201 248 A CA -0.025 51.997 52.037 -0.025 0.000 0.843 248 A CB -0.026 18.949 19.000 -0.041 0.000 0.873 248 A HN -0.009 nan 8.150 nan 0.000 0.492 249 K N -1.892 118.508 120.400 0.000 0.000 3.148 249 K HA -0.224 4.090 4.320 -0.011 0.000 0.267 249 K C 0.421 177.085 176.600 0.108 0.000 0.996 249 K CA 0.881 57.185 56.287 0.028 0.000 0.737 249 K CB -2.019 30.502 32.500 0.035 0.000 1.308 249 K HN 0.723 nan 8.250 nan 0.000 0.470 250 A N -0.988 121.887 122.820 0.091 0.000 2.589 250 A HA 0.689 5.003 4.320 -0.011 0.000 0.283 250 A C 0.207 177.923 177.584 0.219 0.000 1.187 250 A CA 0.418 52.558 52.037 0.172 0.000 0.957 250 A CB 0.632 19.652 19.000 0.033 0.000 1.175 250 A HN 0.457 nan 8.150 nan 0.000 0.532 251 A N 0.014 122.914 122.820 0.133 0.000 2.449 251 A HA 0.680 4.993 4.320 -0.011 0.000 0.302 251 A C 0.235 177.798 177.584 -0.036 0.000 1.048 251 A CA 0.074 52.201 52.037 0.151 0.000 0.708 251 A CB 0.376 19.506 19.000 0.218 0.000 1.274 251 A HN 0.775 nan 8.150 nan 0.000 0.410 252 T N -0.701 113.813 114.554 -0.067 0.000 2.903 252 T HA 0.379 4.723 4.350 -0.011 0.000 0.314 252 T C 0.849 175.592 174.700 0.071 0.000 1.078 252 T CA 0.708 62.722 62.100 -0.143 0.000 1.114 252 T CB 0.555 69.362 68.868 -0.101 0.000 0.987 252 T HN 1.364 nan 8.240 nan 0.000 0.548 253 T N -1.704 112.881 114.554 0.051 0.000 3.145 253 T HA 0.245 4.589 4.350 -0.011 0.000 0.281 253 T C 0.090 174.868 174.700 0.130 0.000 1.003 253 T CA -0.756 61.440 62.100 0.159 0.000 0.901 253 T CB -0.748 68.195 68.868 0.123 0.000 1.112 253 T HN 0.691 nan 8.240 nan 0.000 0.535 254 N N 3.393 122.162 118.700 0.116 0.000 2.492 254 N HA 0.301 5.035 4.740 -0.011 0.000 0.262 254 N C -2.872 172.722 175.510 0.139 0.000 1.202 254 N CA -1.199 51.928 53.050 0.128 0.000 0.926 254 N CB 0.329 38.904 38.487 0.146 0.000 1.078 254 N HN 0.173 nan 8.380 nan 0.000 0.454 255 P HA 0.003 nan 4.420 nan 0.000 0.268 255 P C 0.315 177.535 177.300 -0.132 0.000 1.204 255 P CA -0.208 62.883 63.100 -0.015 0.000 0.768 255 P CB 0.746 32.460 31.700 0.023 0.000 0.842 256 R N 3.170 123.398 120.500 -0.454 0.000 2.117 256 R HA -0.142 4.191 4.340 -0.011 0.000 0.243 256 R C 0.851 176.488 176.300 -1.104 0.000 1.143 256 R CA 1.882 57.254 56.100 -1.213 0.000 0.968 256 R CB -0.887 28.527 30.300 -1.476 0.000 0.863 256 R HN 0.585 nan 8.270 nan 0.000 0.444 257 W N 0.331 121.536 121.300 -0.159 0.000 3.278 257 W HA 0.282 4.936 4.660 -0.011 0.000 0.308 257 W C -0.272 176.242 176.519 -0.008 0.000 1.253 257 W CA -0.869 56.433 57.345 -0.073 0.000 1.759 257 W CB 0.289 29.717 29.460 -0.053 0.000 1.093 257 W HN -0.104 nan 8.180 nan 0.000 0.648 258 D N 0.587 121.055 120.400 0.113 0.000 2.264 258 D HA 0.092 4.726 4.640 -0.011 0.000 0.249 258 D C -1.303 175.072 176.300 0.125 0.000 1.070 258 D CA -1.993 52.077 54.000 0.117 0.000 0.912 258 D CB 1.234 42.090 40.800 0.093 0.000 1.193 258 D HN -0.262 nan 8.370 nan 0.000 0.427 259 P HA -0.166 nan 4.420 nan 0.000 0.218 259 P C 1.200 178.547 177.300 0.079 0.000 1.146 259 P CA 1.220 64.371 63.100 0.085 0.000 0.813 259 P CB 0.134 31.870 31.700 0.060 0.000 0.778 260 S N -1.706 114.042 115.700 0.080 0.000 2.399 260 S HA -0.204 4.260 4.470 -0.011 0.000 0.231 260 S C 1.872 176.514 174.600 0.069 0.000 1.022 260 S CA 0.759 58.996 58.200 0.062 0.000 0.983 260 S CB -1.724 61.511 63.200 0.057 0.000 0.803 260 S HN 0.083 nan 8.310 nan 0.000 0.480 261 F N 3.042 122.973 119.950 -0.032 0.000 2.084 261 F HA -0.050 4.471 4.527 -0.010 0.000 0.296 261 F C 1.854 177.613 175.800 -0.069 0.000 1.111 261 F CA 1.914 59.880 58.000 -0.057 0.000 1.224 261 F CB -0.427 38.503 39.000 -0.117 0.000 0.991 261 F HN 0.089 nan 8.300 nan 0.000 0.471 262 D N 0.620 121.097 120.400 0.129 0.000 2.116 262 D HA -0.222 4.411 4.640 -0.011 0.000 0.193 262 D C 2.350 178.608 176.300 -0.070 0.000 0.998 262 D CA 1.597 55.597 54.000 0.001 0.000 0.836 262 D CB -0.870 39.951 40.800 0.035 0.000 0.951 262 D HN 0.374 nan 8.370 nan 0.000 0.449 263 A N 0.760 123.561 122.820 -0.030 0.000 1.940 263 A HA -0.203 4.110 4.320 -0.011 0.000 0.219 263 A C 2.288 179.844 177.584 -0.047 0.000 1.176 263 A CA 2.488 54.510 52.037 -0.026 0.000 0.631 263 A CB -0.724 18.275 19.000 -0.001 0.000 0.814 263 A HN 0.350 nan 8.150 nan 0.000 0.446 264 S N -0.223 115.415 115.700 -0.103 0.000 2.428 264 S HA -0.056 4.408 4.470 -0.011 0.000 0.230 264 S C 1.790 176.344 174.600 -0.077 0.000 1.014 264 S CA 1.251 59.394 58.200 -0.097 0.000 0.957 264 S CB -0.665 62.434 63.200 -0.168 0.000 0.784 264 S HN 0.510 nan 8.310 nan 0.000 0.499 265 I N 1.472 121.946 120.570 -0.160 0.000 2.277 265 I HA -0.062 4.102 4.170 -0.011 0.000 0.243 265 I C 2.661 178.791 176.117 0.021 0.000 1.094 265 I CA 1.008 62.262 61.300 -0.077 0.000 1.393 265 I CB -0.294 37.504 38.000 -0.337 0.000 1.078 265 I HN 0.191 nan 8.210 nan 0.000 0.417 266 K N 1.035 121.421 120.400 -0.024 0.000 2.063 266 K HA -0.225 4.088 4.320 -0.011 0.000 0.208 266 K C 1.414 178.036 176.600 0.036 0.000 1.048 266 K CA 1.959 58.255 56.287 0.014 0.000 0.928 266 K CB -0.377 32.122 32.500 -0.001 0.000 0.713 266 K HN 0.472 nan 8.250 nan 0.000 0.442 267 D N -1.096 119.321 120.400 0.029 0.000 2.340 267 D HA 0.023 4.656 4.640 -0.011 0.000 0.220 267 D C 0.990 177.317 176.300 0.045 0.000 1.039 267 D CA 0.711 54.731 54.000 0.033 0.000 0.866 267 D CB 0.262 41.079 40.800 0.028 0.000 0.913 267 D HN 0.285 nan 8.370 nan 0.000 0.523 268 G N -0.076 108.764 108.800 0.067 0.000 2.159 268 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.256 268 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.256 268 G C 1.220 176.165 174.900 0.076 0.000 0.977 268 G CA 0.895 46.038 45.100 0.070 0.000 0.652 268 G HN 0.650 nan 8.290 nan 0.000 0.531 269 S N -1.128 114.633 115.700 0.101 0.000 2.388 269 S HA 0.373 4.837 4.470 -0.011 0.000 0.223 269 S C 1.098 175.832 174.600 0.224 0.000 1.034 269 S CA 0.926 59.211 58.200 0.142 0.000 0.963 269 S CB 0.187 63.513 63.200 0.210 0.000 0.827 269 S HN 1.110 nan 8.310 nan 0.000 0.481 270 L N 3.153 124.509 121.223 0.222 0.000 2.325 270 L HA 0.483 4.817 4.340 -0.011 0.000 0.284 270 L C 0.290 177.399 176.870 0.399 0.000 1.089 270 L CA -0.319 54.690 54.840 0.283 0.000 0.836 270 L CB 0.418 42.549 42.059 0.120 0.000 1.184 270 L HN 0.509 nan 8.230 nan 0.000 0.444 271 I N 1.594 122.395 120.570 0.384 0.000 4.240 271 I HA 0.648 4.812 4.170 -0.011 0.000 0.331 271 I C 0.534 176.948 176.117 0.496 0.000 1.381 271 I CA -0.126 61.361 61.300 0.312 0.000 1.136 271 I CB 0.381 38.476 38.000 0.159 0.000 1.137 271 I HN 0.584 nan 8.210 nan 0.000 0.411 272 G N 0.154 109.311 108.800 0.595 0.000 2.732 272 G HA2 0.552 4.506 3.960 -0.011 0.000 0.296 272 G HA3 0.552 4.506 3.960 -0.011 0.000 0.296 272 G C -1.441 173.761 174.900 0.504 0.000 1.448 272 G CA -0.270 45.156 45.100 0.542 0.000 0.911 272 G HN 0.020 nan 8.290 nan 0.000 0.528 273 T N -0.323 114.398 114.554 0.278 0.000 2.893 273 T HA 0.442 4.785 4.350 -0.011 0.000 0.337 273 T C -0.506 174.399 174.700 0.342 0.000 1.587 273 T CA -0.318 62.042 62.100 0.434 0.000 1.066 273 T CB 1.529 70.646 68.868 0.414 0.000 1.414 273 T HN 0.833 nan 8.240 nan 0.000 0.488 274 V N 2.892 123.107 119.914 0.503 0.000 2.763 274 V HA 0.597 4.710 4.120 -0.011 0.000 0.306 274 V C 0.797 176.833 176.094 -0.097 0.000 1.059 274 V CA 0.634 63.109 62.300 0.292 0.000 1.138 274 V CB 0.695 32.708 31.823 0.316 0.000 0.940 274 V HN 1.146 nan 8.190 nan 0.000 0.489 275 A N 3.783 126.369 122.820 -0.391 0.000 2.549 275 A HA 0.842 5.155 4.320 -0.011 0.000 0.297 275 A C -0.250 176.922 177.584 -0.686 0.000 1.061 275 A CA -0.221 51.392 52.037 -0.706 0.000 0.690 275 A CB 1.405 19.496 19.000 -1.515 0.000 1.287 275 A HN 1.439 nan 8.150 nan 0.000 0.402 276 A N 0.755 123.108 122.820 -0.778 0.000 2.462 276 A HA 0.537 4.851 4.320 -0.011 0.000 0.243 276 A C 1.483 178.462 177.584 -1.008 0.000 1.076 276 A CA 0.411 51.878 52.037 -0.951 0.000 0.773 276 A CB -0.054 18.043 19.000 -1.505 0.000 1.010 276 A HN 2.274 nan 8.150 nan 0.000 0.493 277 A N 2.442 124.768 122.820 -0.823 0.000 1.978 277 A HA -0.147 4.167 4.320 -0.011 0.000 0.220 277 A C 1.740 178.873 177.584 -0.752 0.000 1.170 277 A CA 1.705 53.134 52.037 -1.013 0.000 0.636 277 A CB -0.774 17.509 19.000 -1.195 0.000 0.810 277 A HN 1.181 nan 8.150 nan 0.000 0.448 278 W N -0.176 120.965 121.300 -0.266 0.000 2.825 278 W HA 0.031 4.684 4.660 -0.011 0.000 0.243 278 W C 0.773 177.280 176.519 -0.020 0.000 1.293 278 W CA 0.643 57.929 57.345 -0.099 0.000 1.403 278 W CB -0.688 28.754 29.460 -0.029 0.000 1.134 278 W HN 0.462 nan 8.180 nan 0.000 0.666 279 E N 1.142 121.224 120.200 -0.197 0.000 2.409 279 E HA -0.074 4.270 4.350 -0.011 0.000 0.198 279 E C 2.479 179.187 176.600 0.181 0.000 1.024 279 E CA 0.789 57.217 56.400 0.047 0.000 0.861 279 E CB -0.040 29.554 29.700 -0.177 0.000 0.788 279 E HN 0.292 nan 8.360 nan 0.000 0.521 280 A N 2.663 125.517 122.820 0.057 0.000 1.859 280 A HA -0.160 4.153 4.320 -0.011 0.000 0.217 280 A C -0.094 177.308 177.584 -0.304 0.000 1.198 280 A CA 1.470 53.426 52.037 -0.135 0.000 0.629 280 A CB -1.502 17.220 19.000 -0.463 0.000 0.830 280 A HN 0.195 nan 8.150 nan 0.000 0.446 281 P HA -0.077 nan 4.420 nan 0.000 0.221 281 P C 1.548 178.797 177.300 -0.086 0.000 1.150 281 P CA 0.863 63.771 63.100 -0.321 0.000 0.800 281 P CB -0.201 31.455 31.700 -0.075 0.000 0.787 282 L N -1.822 119.438 121.223 0.062 0.000 2.017 282 L HA -0.140 4.193 4.340 -0.011 0.000 0.208 282 L C 2.738 179.669 176.870 0.102 0.000 1.073 282 L CA 1.492 56.422 54.840 0.149 0.000 0.745 282 L CB -1.282 40.968 42.059 0.318 0.000 0.894 282 L HN -0.122 nan 8.230 nan 0.000 0.432 283 F N 0.538 120.471 119.950 -0.028 0.000 2.126 283 F HA -0.253 4.268 4.527 -0.011 0.000 0.299 283 F C 2.556 178.161 175.800 -0.325 0.000 1.096 283 F CA 1.577 59.527 58.000 -0.083 0.000 1.255 283 F CB -0.095 38.940 39.000 0.059 0.000 0.997 283 F HN -0.068 nan 8.300 nan 0.000 0.479 284 M N -0.720 118.666 119.600 -0.357 0.000 2.067 284 M HA -0.238 4.236 4.480 -0.011 0.000 0.260 284 M C 2.075 178.082 176.300 -0.488 0.000 1.069 284 M CA 2.350 57.126 55.300 -0.874 0.000 1.117 284 M CB -0.794 31.256 32.600 -0.917 0.000 1.334 284 M HN 0.041 nan 8.290 nan 0.000 0.407 285 T N -0.067 114.333 114.554 -0.257 0.000 2.720 285 T HA -0.124 4.219 4.350 -0.011 0.000 0.268 285 T C 1.938 176.568 174.700 -0.115 0.000 1.037 285 T CA 1.811 63.836 62.100 -0.125 0.000 1.144 285 T CB -0.259 68.587 68.868 -0.037 0.000 0.864 285 T HN 0.332 nan 8.240 nan 0.000 0.444 286 S N 1.471 117.084 115.700 -0.144 0.000 2.423 286 S HA -0.101 4.363 4.470 -0.011 0.000 0.231 286 S C 2.421 176.901 174.600 -0.199 0.000 1.014 286 S CA 1.186 59.302 58.200 -0.139 0.000 0.965 286 S CB -0.376 62.744 63.200 -0.134 0.000 0.785 286 S HN 0.752 nan 8.310 nan 0.000 0.495 287 S N 0.892 116.418 115.700 -0.291 0.000 2.447 287 S HA 0.092 4.556 4.470 -0.011 0.000 0.233 287 S C 1.787 176.370 174.600 -0.027 0.000 1.006 287 S CA 1.137 59.231 58.200 -0.175 0.000 0.957 287 S CB -0.763 62.395 63.200 -0.070 0.000 0.773 287 S HN 0.785 nan 8.310 nan 0.000 0.507 288 G N 0.633 109.415 108.800 -0.031 0.000 2.196 288 G HA2 -0.017 3.936 3.960 -0.011 0.000 0.268 288 G HA3 -0.017 3.936 3.960 -0.011 0.000 0.268 288 G C 1.214 176.155 174.900 0.068 0.000 0.975 288 G CA 0.679 45.788 45.100 0.016 0.000 0.648 288 G HN 1.912 nan 8.290 nan 0.000 0.538 289 G N -2.629 106.255 108.800 0.141 0.000 2.201 289 G HA2 -0.034 3.919 3.960 -0.011 0.000 0.212 289 G HA3 -0.034 3.919 3.960 -0.011 0.000 0.212 289 G C 0.380 175.417 174.900 0.229 0.000 0.994 289 G CA 0.525 45.769 45.100 0.239 0.000 0.644 289 G HN 1.588 nan 8.290 nan 0.000 0.508 290 T N 1.241 115.911 114.554 0.193 0.000 2.871 290 T HA 0.440 4.784 4.350 -0.011 0.000 0.296 290 T C 1.645 176.504 174.700 0.265 0.000 0.998 290 T CA 1.810 64.013 62.100 0.172 0.000 1.162 290 T CB 0.711 69.668 68.868 0.148 0.000 0.947 290 T HN 1.959 nan 8.240 nan 0.000 0.536 291 G N 3.093 111.944 108.800 0.085 0.000 2.184 291 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.264 291 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.264 291 G C 0.474 175.219 174.900 -0.259 0.000 0.975 291 G CA 0.276 45.328 45.100 -0.080 0.000 0.642 291 G HN 0.996 nan 8.290 nan 0.000 0.536 292 S N 0.033 115.542 115.700 -0.318 0.000 2.563 292 S HA 0.434 4.897 4.470 -0.011 0.000 0.294 292 S C 1.877 176.281 174.600 -0.328 0.000 1.279 292 S CA 1.979 59.845 58.200 -0.556 0.000 1.069 292 S CB 0.240 63.366 63.200 -0.124 0.000 0.828 292 S HN 2.271 nan 8.310 nan 0.000 0.497 293 G N 4.050 112.645 108.800 -0.341 0.000 2.217 293 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.246 293 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.246 293 G C 0.428 175.204 174.900 -0.206 0.000 0.990 293 G CA 0.561 45.549 45.100 -0.186 0.000 0.627 293 G HN 0.707 nan 8.290 nan 0.000 0.522 294 E N -1.352 118.658 120.200 -0.316 0.000 2.485 294 E HA 0.203 4.546 4.350 -0.011 0.000 0.213 294 E C 0.496 176.826 176.600 -0.450 0.000 0.923 294 E CA -0.707 55.484 56.400 -0.349 0.000 1.054 294 E CB 0.407 29.869 29.700 -0.395 0.000 1.077 294 E HN 0.554 nan 8.360 nan 0.000 0.509 295 W N 2.407 123.410 121.300 -0.495 0.000 2.170 295 W HA 0.164 4.818 4.660 -0.010 0.000 0.336 295 W C 0.730 177.071 176.519 -0.297 0.000 1.283 295 W CA 0.044 57.094 57.345 -0.490 0.000 1.224 295 W CB 0.607 29.635 29.460 -0.720 0.000 1.132 295 W HN -0.126 nan 8.180 nan 0.000 0.571 296 Q N 0.899 120.642 119.800 -0.094 0.000 2.456 296 Q HA 0.549 4.883 4.340 -0.011 0.000 0.283 296 Q C -1.342 174.710 176.000 0.088 0.000 1.084 296 Q CA -1.156 54.599 55.803 -0.080 0.000 0.801 296 Q CB 2.349 30.798 28.738 -0.482 0.000 1.434 296 Q HN 0.233 nan 8.270 nan 0.000 0.419 297 V N 0.568 120.565 119.914 0.139 0.000 2.459 297 V HA 0.843 4.956 4.120 -0.011 0.000 0.295 297 V C -0.482 175.826 176.094 0.356 0.000 1.029 297 V CA -0.549 61.904 62.300 0.256 0.000 0.874 297 V CB 1.449 33.293 31.823 0.035 0.000 0.985 297 V HN 0.848 nan 8.190 nan 0.000 0.438 298 A N 3.807 126.928 122.820 0.501 0.000 2.423 298 A HA 0.794 5.107 4.320 -0.011 0.000 0.304 298 A C -0.571 177.195 177.584 0.303 0.000 1.104 298 A CA -0.788 51.488 52.037 0.399 0.000 0.757 298 A CB 1.435 20.710 19.000 0.458 0.000 1.313 298 A HN 0.641 nan 8.150 nan 0.000 0.423 299 Q N 0.656 120.554 119.800 0.162 0.000 2.432 299 Q HA 0.207 4.540 4.340 -0.011 0.000 0.264 299 Q C -0.114 175.863 176.000 -0.039 0.000 1.035 299 Q CA 0.138 55.981 55.803 0.067 0.000 0.908 299 Q CB 0.380 29.120 28.738 0.004 0.000 1.280 299 Q HN 0.630 nan 8.270 nan 0.000 0.455 300 L N 1.289 122.438 121.223 -0.124 0.000 2.525 300 L HA 0.019 4.352 4.340 -0.011 0.000 0.278 300 L C 1.212 177.607 176.870 -0.791 0.000 1.218 300 L CA 0.153 54.736 54.840 -0.427 0.000 0.878 300 L CB -0.094 41.822 42.059 -0.239 0.000 1.127 300 L HN 0.682 nan 8.230 nan 0.000 0.492 301 G N 1.143 108.867 108.800 -1.794 0.000 2.611 301 G HA2 0.002 3.956 3.960 -0.011 0.000 0.273 301 G HA3 0.002 3.956 3.960 -0.011 0.000 0.273 301 G C -0.179 173.865 174.900 -1.428 0.000 1.305 301 G CA -0.384 43.712 45.100 -1.674 0.000 1.010 301 G HN 0.721 nan 8.290 nan 0.000 0.509 302 D N -0.133 119.741 120.400 -0.878 0.000 2.845 302 D HA 0.107 4.741 4.640 -0.011 0.000 0.235 302 D C 0.464 176.490 176.300 -0.457 0.000 1.158 302 D CA -0.502 53.202 54.000 -0.493 0.000 0.990 302 D CB -0.243 40.417 40.800 -0.233 0.000 1.094 302 D HN 0.390 nan 8.370 nan 0.000 0.486 303 W N 0.438 121.287 121.300 -0.752 0.000 3.114 303 W HA 0.194 4.847 4.660 -0.011 0.000 0.279 303 W C 0.362 176.049 176.519 -1.386 0.000 1.277 303 W CA -0.339 56.189 57.345 -1.361 0.000 1.630 303 W CB -0.481 27.486 29.460 -2.489 0.000 1.087 303 W HN 0.216 nan 8.180 nan 0.000 0.637 304 F N 0.282 120.088 119.950 -0.240 0.000 2.735 304 F HA 0.471 4.992 4.527 -0.010 0.000 0.308 304 F C 1.670 177.431 175.800 -0.066 0.000 1.112 304 F CA -0.100 57.817 58.000 -0.138 0.000 1.235 304 F CB -0.026 38.905 39.000 -0.115 0.000 1.027 304 F HN -0.021 nan 8.300 nan 0.000 0.528 305 G N 1.509 110.323 108.800 0.023 0.000 2.168 305 G HA2 -0.393 3.561 3.960 -0.011 0.000 0.257 305 G HA3 -0.393 3.561 3.960 -0.011 0.000 0.257 305 G C 1.106 176.020 174.900 0.024 0.000 0.997 305 G CA 0.795 45.910 45.100 0.024 0.000 0.708 305 G HN 0.501 nan 8.290 nan 0.000 0.520 306 N N 0.377 119.090 118.700 0.021 0.000 2.463 306 N HA 0.281 5.014 4.740 -0.011 0.000 0.181 306 N C 1.381 176.873 175.510 -0.031 0.000 1.078 306 N CA 1.204 54.260 53.050 0.009 0.000 0.902 306 N CB -0.391 38.116 38.487 0.032 0.000 0.970 306 N HN 1.727 nan 8.380 nan 0.000 0.451 307 A N 0.378 123.168 122.820 -0.050 0.000 2.560 307 A HA 0.020 4.333 4.320 -0.011 0.000 0.299 307 A C 1.368 178.917 177.584 -0.058 0.000 1.484 307 A CA 1.412 53.418 52.037 -0.051 0.000 0.749 307 A CB -2.090 16.893 19.000 -0.028 0.000 1.072 307 A HN 1.381 nan 8.150 nan 0.000 0.426 308 G N -1.910 106.838 108.800 -0.087 0.000 2.179 308 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.260 308 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.260 308 G C 0.154 175.014 174.900 -0.066 0.000 0.977 308 G CA 1.014 46.065 45.100 -0.082 0.000 0.641 308 G HN 1.032 nan 8.290 nan 0.000 0.533 309 K N 0.075 120.440 120.400 -0.059 0.000 2.185 309 K HA 0.776 5.090 4.320 -0.011 0.000 0.240 309 K C 0.206 176.771 176.600 -0.058 0.000 0.983 309 K CA -0.182 56.077 56.287 -0.046 0.000 0.873 309 K CB 1.628 34.109 32.500 -0.032 0.000 1.118 309 K HN 0.165 nan 8.250 nan 0.000 0.441 310 T N -1.193 113.329 114.554 -0.053 0.000 2.841 310 T HA 0.774 5.118 4.350 -0.011 0.000 0.276 310 T C -0.462 174.192 174.700 -0.077 0.000 1.003 310 T CA -0.612 61.445 62.100 -0.072 0.000 0.995 310 T CB 1.399 70.229 68.868 -0.062 0.000 1.260 310 T HN 0.631 nan 8.240 nan 0.000 0.581 311 G N 1.029 109.765 108.800 -0.108 0.000 2.694 311 G HA2 0.706 4.659 3.960 -0.011 0.000 0.290 311 G HA3 0.706 4.659 3.960 -0.011 0.000 0.290 311 G C -3.126 171.713 174.900 -0.103 0.000 1.386 311 G CA -1.401 43.625 45.100 -0.124 0.000 0.872 311 G HN 0.585 nan 8.290 nan 0.000 0.475 312 P HA 0.281 nan 4.420 nan 0.000 0.285 312 P C -1.468 175.832 177.300 0.001 0.000 1.259 312 P CA -0.104 63.002 63.100 0.010 0.000 0.794 312 P CB 2.118 33.880 31.700 0.103 0.000 0.940 313 D N 2.260 122.701 120.400 0.068 0.000 2.473 313 D HA 0.429 5.062 4.640 -0.011 0.000 0.253 313 D C 0.757 177.258 176.300 0.335 0.000 1.233 313 D CA 0.138 54.209 54.000 0.119 0.000 0.908 313 D CB 0.793 41.602 40.800 0.015 0.000 1.170 313 D HN 0.663 nan 8.370 nan 0.000 0.558 314 G N 2.604 111.543 108.800 0.232 0.000 2.564 314 G HA2 0.316 4.270 3.960 -0.011 0.000 0.273 314 G HA3 0.316 4.270 3.960 -0.011 0.000 0.273 314 G C 0.527 175.510 174.900 0.138 0.000 1.242 314 G CA 0.210 45.397 45.100 0.145 0.000 0.951 314 G HN 1.751 nan 8.290 nan 0.000 0.564 315 G N -2.625 106.165 108.800 -0.017 0.000 3.039 315 G HA2 0.497 4.451 3.960 -0.011 0.000 0.686 315 G HA3 0.497 4.451 3.960 -0.011 0.000 0.686 315 G C -0.402 174.125 174.900 -0.622 0.000 1.066 315 G CA 0.558 45.610 45.100 -0.080 0.000 0.774 315 G HN 2.144 nan 8.290 nan 0.000 0.591 316 S N 0.159 115.383 115.700 -0.795 0.000 2.595 316 S HA 0.967 5.430 4.470 -0.011 0.000 0.281 316 S C 0.518 174.630 174.600 -0.813 0.000 1.117 316 S CA -0.025 57.642 58.200 -0.887 0.000 0.873 316 S CB 2.037 64.976 63.200 -0.435 0.000 1.108 316 S HN 2.105 nan 8.310 nan 0.000 0.477 317 A N 0.998 123.477 122.820 -0.568 0.000 2.261 317 A HA 0.888 5.202 4.320 -0.011 0.000 0.323 317 A C -0.905 176.595 177.584 -0.141 0.000 1.107 317 A CA -0.689 51.229 52.037 -0.199 0.000 0.883 317 A CB 0.608 19.585 19.000 -0.037 0.000 1.251 317 A HN 0.629 nan 8.150 nan 0.000 0.502 318 V N 0.417 120.269 119.914 -0.103 0.000 2.448 318 V HA 0.634 4.747 4.120 -0.011 0.000 0.295 318 V C 0.393 176.446 176.094 -0.069 0.000 1.025 318 V CA -0.201 62.049 62.300 -0.083 0.000 0.859 318 V CB 0.957 32.682 31.823 -0.163 0.000 0.988 318 V HN 1.182 nan 8.190 nan 0.000 0.431 319 A N 4.489 127.294 122.820 -0.026 0.000 2.320 319 A HA 0.866 5.179 4.320 -0.011 0.000 0.334 319 A C -0.546 177.052 177.584 0.024 0.000 1.147 319 A CA -0.599 51.448 52.037 0.017 0.000 0.820 319 A CB 1.520 20.545 19.000 0.042 0.000 1.218 319 A HN 0.637 nan 8.150 nan 0.000 0.482 320 V N 2.817 122.767 119.914 0.059 0.000 2.432 320 V HA 0.251 4.364 4.120 -0.011 0.000 0.275 320 V C 0.262 176.403 176.094 0.079 0.000 1.043 320 V CA -0.151 62.184 62.300 0.058 0.000 0.925 320 V CB 0.701 32.566 31.823 0.069 0.000 0.985 320 V HN 0.713 nan 8.190 nan 0.000 0.466 321 L N 3.794 125.047 121.223 0.050 0.000 2.439 321 L HA 0.371 4.705 4.340 -0.011 0.000 0.259 321 L C 1.780 178.676 176.870 0.043 0.000 1.129 321 L CA -0.433 54.431 54.840 0.039 0.000 0.803 321 L CB 0.547 42.614 42.059 0.015 0.000 1.161 321 L HN 0.672 nan 8.230 nan 0.000 0.462 322 K N 1.634 122.052 120.400 0.030 0.000 2.052 322 K HA -0.230 4.083 4.320 -0.011 0.000 0.215 322 K C 0.763 177.377 176.600 0.024 0.000 1.053 322 K CA 2.529 58.832 56.287 0.028 0.000 0.934 322 K CB -0.023 32.477 32.500 -0.001 0.000 0.717 322 K HN 0.644 nan 8.250 nan 0.000 0.450 323 N N 0.287 118.993 118.700 0.011 0.000 2.321 323 N HA 0.024 4.757 4.740 -0.011 0.000 0.242 323 N C -0.982 174.527 175.510 -0.002 0.000 1.141 323 N CA -0.363 52.689 53.050 0.002 0.000 0.864 323 N CB 1.117 39.602 38.487 -0.004 0.000 1.100 323 N HN 0.039 nan 8.380 nan 0.000 0.510 324 S N 1.003 116.707 115.700 0.008 0.000 2.544 324 S HA 0.010 4.473 4.470 -0.011 0.000 0.290 324 S C 1.305 175.884 174.600 -0.035 0.000 1.276 324 S CA -0.109 58.094 58.200 0.004 0.000 1.075 324 S CB 0.397 63.609 63.200 0.021 0.000 0.849 324 S HN 0.126 nan 8.310 nan 0.000 0.494 325 K N 3.233 123.580 120.400 -0.087 0.000 2.418 325 K HA 0.060 4.374 4.320 -0.011 0.000 0.195 325 K C 0.118 176.411 176.600 -0.512 0.000 1.035 325 K CA 0.686 56.807 56.287 -0.277 0.000 1.003 325 K CB -0.038 32.259 32.500 -0.337 0.000 0.793 325 K HN 0.685 nan 8.250 nan 0.000 0.494 326 H N 0.481 119.541 119.070 -0.017 0.000 2.535 326 H HA 0.163 4.713 4.556 -0.011 0.000 0.232 326 H C -1.842 173.430 175.328 -0.093 0.000 1.405 326 H CA -1.568 54.453 56.048 -0.045 0.000 1.224 326 H CB 1.070 30.810 29.762 -0.037 0.000 1.763 326 H HN -0.056 nan 8.280 nan 0.000 0.529 327 P HA -0.175 nan 4.420 nan 0.000 0.217 327 P C 1.764 178.799 177.300 -0.442 0.000 1.150 327 P CA 1.057 64.077 63.100 -0.134 0.000 0.832 327 P CB 0.818 32.519 31.700 0.001 0.000 0.787 328 K N 0.357 120.338 120.400 -0.699 0.000 2.026 328 K HA -0.176 4.137 4.320 -0.011 0.000 0.208 328 K C 1.972 178.412 176.600 -0.267 0.000 1.048 328 K CA 1.638 57.411 56.287 -0.857 0.000 0.929 328 K CB -0.125 32.063 32.500 -0.520 0.000 0.713 328 K HN -0.055 nan 8.250 nan 0.000 0.439 329 E N 0.207 120.342 120.200 -0.107 0.000 2.152 329 E HA -0.055 4.288 4.350 -0.011 0.000 0.192 329 E C 1.756 178.340 176.600 -0.027 0.000 0.983 329 E CA 0.978 57.368 56.400 -0.016 0.000 0.818 329 E CB -0.160 29.544 29.700 0.007 0.000 0.758 329 E HN 0.413 nan 8.360 nan 0.000 0.467 330 A N 1.057 123.851 122.820 -0.043 0.000 1.892 330 A HA -0.234 4.080 4.320 -0.011 0.000 0.218 330 A C 2.089 179.638 177.584 -0.058 0.000 1.188 330 A CA 1.665 53.681 52.037 -0.036 0.000 0.631 330 A CB -0.394 18.589 19.000 -0.030 0.000 0.822 330 A HN 0.142 nan 8.150 nan 0.000 0.447 331 M N -1.217 118.332 119.600 -0.086 0.000 2.254 331 M HA -0.075 4.399 4.480 -0.011 0.000 0.265 331 M C 2.008 178.164 176.300 -0.240 0.000 1.066 331 M CA 1.710 56.956 55.300 -0.091 0.000 1.123 331 M CB -1.018 31.632 32.600 0.084 0.000 1.388 331 M HN 0.637 nan 8.290 nan 0.000 0.425 332 E N 0.934 121.071 120.200 -0.105 0.000 2.038 332 E HA -0.226 4.118 4.350 -0.011 0.000 0.195 332 E C 1.823 178.268 176.600 -0.259 0.000 1.000 332 E CA 1.690 58.040 56.400 -0.085 0.000 0.803 332 E CB -0.573 29.199 29.700 0.119 0.000 0.750 332 E HN 0.371 nan 8.360 nan 0.000 0.448 333 F N 0.459 120.096 119.950 -0.521 0.000 2.095 333 F HA -0.149 4.371 4.527 -0.011 0.000 0.298 333 F C 1.958 177.458 175.800 -0.500 0.000 1.104 333 F CA 1.522 58.919 58.000 -1.004 0.000 1.232 333 F CB -0.633 37.714 39.000 -1.088 0.000 0.987 333 F HN 0.234 nan 8.300 nan 0.000 0.475 334 L N 1.228 122.038 121.223 -0.688 0.000 2.042 334 L HA -0.193 4.140 4.340 -0.011 0.000 0.210 334 L C 2.046 178.656 176.870 -0.434 0.000 1.076 334 L CA 2.496 56.936 54.840 -0.667 0.000 0.749 334 L CB -1.379 40.454 42.059 -0.377 0.000 0.893 334 L HN 0.393 nan 8.230 nan 0.000 0.432 335 D N -1.860 118.289 120.400 -0.419 0.000 2.123 335 D HA -0.325 4.309 4.640 -0.011 0.000 0.196 335 D C 1.982 178.206 176.300 -0.127 0.000 0.992 335 D CA 1.666 55.507 54.000 -0.265 0.000 0.833 335 D CB -0.411 39.930 40.800 -0.765 0.000 0.954 335 D HN 0.506 nan 8.370 nan 0.000 0.455 336 W N -0.095 121.007 121.300 -0.330 0.000 2.354 336 W HA -0.181 4.473 4.660 -0.011 0.000 0.315 336 W C 1.947 178.339 176.519 -0.212 0.000 1.206 336 W CA 1.541 58.786 57.345 -0.167 0.000 1.290 336 W CB -0.810 28.654 29.460 0.007 0.000 1.152 336 W HN 0.064 nan 8.180 nan 0.000 0.489 337 F N 1.998 121.674 119.950 -0.455 0.000 2.095 337 F HA -0.263 4.258 4.527 -0.010 0.000 0.298 337 F C 1.888 177.431 175.800 -0.428 0.000 1.104 337 F CA 2.269 59.933 58.000 -0.560 0.000 1.232 337 F CB -0.720 37.808 39.000 -0.787 0.000 0.987 337 F HN -0.201 nan 8.300 nan 0.000 0.475 338 N N -0.519 118.107 118.700 -0.125 0.000 2.521 338 N HA -0.046 4.687 4.740 -0.011 0.000 0.188 338 N C 1.225 176.706 175.510 -0.047 0.000 1.146 338 N CA 1.299 54.351 53.050 0.004 0.000 0.893 338 N CB -0.483 38.126 38.487 0.202 0.000 0.975 338 N HN 0.450 nan 8.380 nan 0.000 0.451 339 T N -3.200 111.205 114.554 -0.250 0.000 3.134 339 T HA 0.159 4.502 4.350 -0.011 0.000 0.260 339 T C 0.433 174.882 174.700 -0.418 0.000 1.027 339 T CA -0.321 61.598 62.100 -0.302 0.000 0.913 339 T CB 0.145 68.839 68.868 -0.289 0.000 1.046 339 T HN -0.196 nan 8.240 nan 0.000 0.553 340 Q N 1.990 121.439 119.800 -0.585 0.000 3.184 340 Q HA 0.298 4.632 4.340 -0.011 0.000 0.288 340 Q C 1.486 177.263 176.000 -0.373 0.000 1.412 340 Q CA -0.194 55.260 55.803 -0.582 0.000 0.991 340 Q CB 0.127 28.366 28.738 -0.833 0.000 1.688 340 Q HN 0.318 nan 8.270 nan 0.000 0.554 341 V N 2.187 121.945 119.914 -0.260 0.000 2.231 341 V HA -0.264 3.850 4.120 -0.011 0.000 0.248 341 V C -0.665 175.337 176.094 -0.153 0.000 1.054 341 V CA 2.166 64.363 62.300 -0.172 0.000 1.015 341 V CB -1.409 30.338 31.823 -0.126 0.000 0.638 341 V HN 0.420 nan 8.190 nan 0.000 0.444 342 P HA -0.114 nan 4.420 nan 0.000 0.216 342 P C 1.097 178.314 177.300 -0.138 0.000 1.150 342 P CA 1.525 64.540 63.100 -0.141 0.000 0.837 342 P CB -0.096 31.530 31.700 -0.123 0.000 0.786 343 D N -0.756 119.548 120.400 -0.160 0.000 2.117 343 D HA -0.086 4.547 4.640 -0.011 0.000 0.198 343 D C 2.080 178.302 176.300 -0.130 0.000 0.982 343 D CA 0.983 54.896 54.000 -0.144 0.000 0.828 343 D CB -0.766 39.918 40.800 -0.195 0.000 0.967 343 D HN 0.176 nan 8.370 nan 0.000 0.464 344 L N 0.435 121.551 121.223 -0.178 0.000 2.046 344 L HA -0.139 4.194 4.340 -0.011 0.000 0.208 344 L C 2.575 179.453 176.870 0.012 0.000 1.077 344 L CA 0.588 55.368 54.840 -0.099 0.000 0.747 344 L CB -0.483 41.504 42.059 -0.120 0.000 0.896 344 L HN -0.072 nan 8.230 nan 0.000 0.432 345 V N 0.105 120.011 119.914 -0.013 0.000 2.392 345 V HA -0.311 3.803 4.120 -0.011 0.000 0.249 345 V C 2.777 178.914 176.094 0.072 0.000 1.059 345 V CA 2.057 64.372 62.300 0.025 0.000 1.051 345 V CB -0.693 31.060 31.823 -0.116 0.000 0.658 345 V HN 0.682 nan 8.190 nan 0.000 0.455 346 S N -0.358 115.347 115.700 0.008 0.000 2.400 346 S HA -0.266 4.198 4.470 -0.011 0.000 0.232 346 S C 1.766 176.525 174.600 0.264 0.000 1.025 346 S CA 1.293 59.551 58.200 0.096 0.000 0.993 346 S CB -0.402 62.816 63.200 0.030 0.000 0.808 346 S HN 0.641 nan 8.310 nan 0.000 0.478 347 Q N 0.537 120.460 119.800 0.205 0.000 2.444 347 Q HA 0.196 4.530 4.340 -0.011 0.000 0.206 347 Q C 1.550 177.717 176.000 0.280 0.000 0.948 347 Q CA 0.720 56.645 55.803 0.203 0.000 0.946 347 Q CB 0.065 28.876 28.738 0.122 0.000 1.027 347 Q HN 0.877 nan 8.270 nan 0.000 0.513 348 G N 0.526 109.589 108.800 0.439 0.000 2.176 348 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.232 348 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.232 348 G C 0.174 175.330 174.900 0.427 0.000 0.986 348 G CA -0.148 45.247 45.100 0.491 0.000 0.643 348 G HN 0.277 nan 8.290 nan 0.000 0.522 349 L N 0.996 122.407 121.223 0.313 0.000 2.426 349 L HA 0.429 4.763 4.340 -0.011 0.000 0.271 349 L C 0.777 177.796 176.870 0.249 0.000 1.169 349 L CA -0.557 54.425 54.840 0.236 0.000 0.836 349 L CB 1.269 43.412 42.059 0.139 0.000 1.112 349 L HN -0.063 nan 8.230 nan 0.000 0.465 350 V N 3.990 124.037 119.914 0.222 0.000 2.288 350 V HA 0.207 4.321 4.120 -0.011 0.000 0.266 350 V C -2.046 174.151 176.094 0.171 0.000 1.048 350 V CA -1.620 60.805 62.300 0.208 0.000 0.842 350 V CB 0.589 32.520 31.823 0.181 0.000 1.064 350 V HN 0.614 nan 8.190 nan 0.000 0.472 351 P HA 0.117 nan 4.420 nan 0.000 0.269 351 P C 0.713 178.110 177.300 0.162 0.000 1.209 351 P CA 0.060 63.237 63.100 0.127 0.000 0.776 351 P CB 0.978 32.720 31.700 0.069 0.000 0.876 352 A N 3.043 125.994 122.820 0.218 0.000 2.066 352 A HA 0.177 4.490 4.320 -0.011 0.000 0.218 352 A C 1.166 178.952 177.584 0.337 0.000 1.157 352 A CA 0.947 53.156 52.037 0.287 0.000 0.670 352 A CB -1.002 18.191 19.000 0.322 0.000 0.804 352 A HN 0.636 nan 8.150 nan 0.000 0.453 353 A N 0.092 123.071 122.820 0.265 0.000 2.498 353 A HA 0.393 4.707 4.320 -0.011 0.000 0.239 353 A C 1.162 178.722 177.584 -0.041 0.000 1.068 353 A CA 0.774 52.809 52.037 -0.004 0.000 0.766 353 A CB -0.049 18.884 19.000 -0.110 0.000 1.003 353 A HN 0.783 nan 8.150 nan 0.000 0.497 354 T N -1.959 112.516 114.554 -0.131 0.000 3.132 354 T HA 0.094 4.438 4.350 -0.011 0.000 0.274 354 T C 1.141 175.778 174.700 -0.106 0.000 1.011 354 T CA 0.539 62.592 62.100 -0.078 0.000 0.899 354 T CB -0.525 68.312 68.868 -0.051 0.000 1.089 354 T HN 0.821 nan 8.240 nan 0.000 0.543 355 T N 0.307 114.768 114.554 -0.155 0.000 2.995 355 T HA 0.055 4.398 4.350 -0.011 0.000 0.269 355 T C 0.536 175.179 174.700 -0.094 0.000 1.091 355 T CA 0.665 62.684 62.100 -0.137 0.000 1.128 355 T CB -0.397 68.367 68.868 -0.174 0.000 0.891 355 T HN 0.848 nan 8.240 nan 0.000 0.492 356 E N -0.215 119.934 120.200 -0.085 0.000 2.407 356 E HA 0.393 4.736 4.350 -0.011 0.000 0.279 356 E C -2.097 174.472 176.600 -0.052 0.000 1.012 356 E CA -1.161 55.200 56.400 -0.065 0.000 0.800 356 E CB 0.725 30.382 29.700 -0.072 0.000 1.276 356 E HN -0.139 nan 8.360 nan 0.000 0.452 357 D N 0.983 121.359 120.400 -0.040 0.000 2.389 357 D HA 0.309 4.942 4.640 -0.011 0.000 0.247 357 D C -0.246 176.034 176.300 -0.034 0.000 1.128 357 D CA 0.128 54.111 54.000 -0.027 0.000 0.884 357 D CB 1.324 42.110 40.800 -0.023 0.000 1.194 357 D HN 0.583 nan 8.370 nan 0.000 0.441 358 A N 3.124 125.935 122.820 -0.016 0.000 2.440 358 A HA 0.253 4.567 4.320 -0.011 0.000 0.251 358 A C 0.293 177.854 177.584 -0.038 0.000 1.089 358 A CA -0.158 51.865 52.037 -0.022 0.000 0.779 358 A CB 0.406 19.422 19.000 0.027 0.000 1.022 358 A HN 0.520 nan 8.150 nan 0.000 0.492 359 E N 0.912 121.064 120.200 -0.081 0.000 2.238 359 E HA 0.356 4.700 4.350 -0.011 0.000 0.267 359 E C -0.900 175.598 176.600 -0.170 0.000 0.887 359 E CA -0.776 55.564 56.400 -0.100 0.000 0.769 359 E CB 1.762 31.404 29.700 -0.096 0.000 1.187 359 E HN 0.595 nan 8.360 nan 0.000 0.416 360 T N 4.061 118.525 114.554 -0.149 0.000 2.817 360 T HA 0.136 4.480 4.350 -0.011 0.000 0.295 360 T C -2.198 172.334 174.700 -0.280 0.000 0.958 360 T CA -1.038 60.942 62.100 -0.200 0.000 1.157 360 T CB 0.009 68.837 68.868 -0.066 0.000 0.898 360 T HN 0.163 nan 8.240 nan 0.000 0.536 361 P HA 0.079 nan 4.420 nan 0.000 0.267 361 P C 1.000 178.198 177.300 -0.170 0.000 1.200 361 P CA -0.252 62.575 63.100 -0.456 0.000 0.772 361 P CB 0.512 31.715 31.700 -0.828 0.000 0.855 362 S N 1.526 117.182 115.700 -0.073 0.000 2.387 362 S HA -0.268 4.195 4.470 -0.011 0.000 0.230 362 S C 1.415 176.083 174.600 0.112 0.000 1.035 362 S CA 1.598 59.812 58.200 0.023 0.000 1.014 362 S CB -0.920 62.290 63.200 0.016 0.000 0.836 362 S HN 0.420 nan 8.310 nan 0.000 0.466 363 E N 0.837 121.121 120.200 0.140 0.000 2.110 363 E HA -0.060 4.284 4.350 -0.011 0.000 0.193 363 E C 1.656 178.518 176.600 0.435 0.000 0.988 363 E CA 1.437 57.991 56.400 0.258 0.000 0.804 363 E CB -0.411 29.448 29.700 0.265 0.000 0.745 363 E HN 0.709 nan 8.360 nan 0.000 0.458 364 W N 0.908 122.302 121.300 0.155 0.000 2.379 364 W HA -0.072 4.581 4.660 -0.010 0.000 0.307 364 W C 2.695 179.408 176.519 0.324 0.000 1.200 364 W CA 1.311 58.810 57.345 0.255 0.000 1.297 364 W CB -1.515 28.043 29.460 0.164 0.000 1.140 364 W HN 0.136 nan 8.180 nan 0.000 0.507 365 S N -0.964 114.985 115.700 0.414 0.000 2.382 365 S HA -0.187 4.277 4.470 -0.011 0.000 0.228 365 S C 1.707 176.463 174.600 0.261 0.000 1.027 365 S CA 1.920 60.287 58.200 0.279 0.000 0.991 365 S CB -1.197 62.089 63.200 0.143 0.000 0.823 365 S HN 0.194 nan 8.310 nan 0.000 0.469 366 T N 1.678 116.378 114.554 0.243 0.000 2.708 366 T HA -0.006 4.338 4.350 -0.011 0.000 0.266 366 T C 1.288 176.103 174.700 0.192 0.000 1.037 366 T CA 1.485 63.695 62.100 0.183 0.000 1.146 366 T CB -0.596 68.370 68.868 0.163 0.000 0.865 366 T HN 0.460 nan 8.240 nan 0.000 0.435 367 F N 0.931 120.945 119.950 0.107 0.000 2.134 367 F HA 0.031 4.552 4.527 -0.010 0.000 0.299 367 F C 0.888 176.618 175.800 -0.116 0.000 1.097 367 F CA 1.070 59.053 58.000 -0.028 0.000 1.264 367 F CB -0.261 38.668 39.000 -0.117 0.000 1.001 367 F HN 0.094 nan 8.300 nan 0.000 0.479 368 F N 1.064 121.141 119.950 0.212 0.000 2.913 368 F HA 0.304 4.824 4.527 -0.011 0.000 0.293 368 F C 1.373 177.173 175.800 -0.000 0.000 1.223 368 F CA 0.275 58.323 58.000 0.080 0.000 1.393 368 F CB -0.355 38.683 39.000 0.064 0.000 1.102 368 F HN 0.134 nan 8.300 nan 0.000 0.524 369 G N 0.368 109.201 108.800 0.055 0.000 2.305 369 G HA2 -0.111 3.843 3.960 -0.011 0.000 0.287 369 G HA3 -0.111 3.843 3.960 -0.011 0.000 0.287 369 G C 1.237 176.164 174.900 0.046 0.000 1.036 369 G CA 0.350 45.456 45.100 0.011 0.000 0.887 369 G HN 1.253 nan 8.290 nan 0.000 0.505 370 G N -1.703 107.145 108.800 0.081 0.000 2.179 370 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.260 370 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.260 370 G C 0.367 175.308 174.900 0.068 0.000 0.977 370 G CA 1.259 46.401 45.100 0.070 0.000 0.641 370 G HN 1.392 nan 8.290 nan 0.000 0.533 371 Q N 0.493 120.347 119.800 0.090 0.000 2.327 371 Q HA 0.373 4.707 4.340 -0.011 0.000 0.254 371 Q C -0.493 175.514 176.000 0.011 0.000 0.952 371 Q CA -0.458 55.373 55.803 0.046 0.000 0.884 371 Q CB 0.553 29.317 28.738 0.044 0.000 1.224 371 Q HN 0.144 nan 8.270 nan 0.000 0.422 372 D N 4.551 124.935 120.400 -0.028 0.000 2.508 372 D HA 0.013 4.647 4.640 -0.011 0.000 0.224 372 D C 1.093 177.298 176.300 -0.158 0.000 1.171 372 D CA -0.122 53.840 54.000 -0.063 0.000 1.006 372 D CB -0.198 40.574 40.800 -0.047 0.000 1.073 372 D HN 0.655 nan 8.370 nan 0.000 0.513 373 I N 0.072 120.489 120.570 -0.254 0.000 2.493 373 I HA -0.141 4.023 4.170 -0.011 0.000 0.254 373 I C 1.832 177.430 176.117 -0.864 0.000 1.160 373 I CA 0.529 61.475 61.300 -0.590 0.000 1.445 373 I CB -0.263 37.225 38.000 -0.854 0.000 1.086 373 I HN 0.179 nan 8.210 nan 0.000 0.433 374 M N 2.054 121.376 119.600 -0.464 0.000 2.159 374 M HA -0.189 4.285 4.480 -0.011 0.000 0.263 374 M C 2.193 178.414 176.300 -0.131 0.000 1.063 374 M CA 1.837 56.995 55.300 -0.236 0.000 1.110 374 M CB -0.604 31.978 32.600 -0.031 0.000 1.374 374 M HN 0.264 nan 8.290 nan 0.000 0.411 375 K N -0.454 119.866 120.400 -0.133 0.000 2.097 375 K HA -0.175 4.138 4.320 -0.011 0.000 0.206 375 K C 1.733 178.311 176.600 -0.037 0.000 1.049 375 K CA 1.518 57.772 56.287 -0.056 0.000 0.933 375 K CB -0.056 32.415 32.500 -0.047 0.000 0.717 375 K HN 0.331 nan 8.250 nan 0.000 0.442 376 E N 0.065 120.195 120.200 -0.116 0.000 2.106 376 E HA -0.153 4.191 4.350 -0.011 0.000 0.192 376 E C 1.944 178.636 176.600 0.153 0.000 0.984 376 E CA 0.932 57.319 56.400 -0.021 0.000 0.806 376 E CB -0.189 29.469 29.700 -0.070 0.000 0.750 376 E HN 0.314 nan 8.360 nan 0.000 0.458 377 F N 1.490 121.470 119.950 0.050 0.000 2.171 377 F HA -0.112 4.409 4.527 -0.010 0.000 0.300 377 F C 2.283 178.116 175.800 0.055 0.000 1.090 377 F CA 0.837 58.873 58.000 0.060 0.000 1.293 377 F CB -0.753 38.299 39.000 0.087 0.000 1.013 377 F HN -0.061 nan 8.300 nan 0.000 0.486 378 K N 0.037 120.574 120.400 0.229 0.000 2.057 378 K HA -0.064 4.250 4.320 -0.011 0.000 0.206 378 K C 2.116 178.778 176.600 0.103 0.000 1.050 378 K CA 1.492 57.864 56.287 0.141 0.000 0.935 378 K CB -1.036 31.520 32.500 0.092 0.000 0.715 378 K HN 0.112 nan 8.250 nan 0.000 0.439 379 T N 0.517 115.126 114.554 0.091 0.000 2.708 379 T HA -0.159 4.184 4.350 -0.011 0.000 0.266 379 T C 1.832 176.574 174.700 0.070 0.000 1.037 379 T CA 1.505 63.645 62.100 0.066 0.000 1.146 379 T CB -0.395 68.505 68.868 0.053 0.000 0.865 379 T HN 0.310 nan 8.240 nan 0.000 0.435 380 A N 2.206 125.087 122.820 0.102 0.000 1.877 380 A HA -0.176 4.138 4.320 -0.011 0.000 0.216 380 A C 2.264 179.885 177.584 0.061 0.000 1.186 380 A CA 1.783 53.868 52.037 0.080 0.000 0.620 380 A CB -0.923 18.144 19.000 0.112 0.000 0.822 380 A HN 0.571 nan 8.150 nan 0.000 0.443 381 N N 0.366 119.117 118.700 0.084 0.000 2.094 381 N HA -0.206 4.527 4.740 -0.011 0.000 0.191 381 N C 1.411 176.953 175.510 0.053 0.000 1.023 381 N CA 1.879 54.973 53.050 0.073 0.000 0.857 381 N CB -0.427 38.119 38.487 0.097 0.000 1.013 381 N HN 0.707 nan 8.380 nan 0.000 0.426 382 N N -0.108 118.622 118.700 0.051 0.000 2.459 382 N HA -0.024 4.709 4.740 -0.011 0.000 0.181 382 N C 0.229 175.752 175.510 0.022 0.000 1.046 382 N CA 0.351 53.422 53.050 0.036 0.000 0.904 382 N CB 0.069 38.576 38.487 0.034 0.000 0.964 382 N HN 0.239 nan 8.380 nan 0.000 0.444 383 N N 0.458 119.170 118.700 0.020 0.000 2.234 383 N HA 0.102 4.835 4.740 -0.011 0.000 0.227 383 N C -0.634 174.875 175.510 -0.002 0.000 1.151 383 N CA -0.024 53.029 53.050 0.005 0.000 0.865 383 N CB 0.455 38.941 38.487 -0.001 0.000 1.066 383 N HN 0.271 nan 8.380 nan 0.000 0.515 384 M N 0.908 120.511 119.600 0.006 0.000 2.146 384 M HA 0.371 4.844 4.480 -0.011 0.000 0.357 384 M C 0.443 176.743 176.300 -0.001 0.000 1.261 384 M CA -0.549 54.750 55.300 -0.001 0.000 1.106 384 M CB 0.822 33.429 32.600 0.012 0.000 1.612 384 M HN 0.032 nan 8.290 nan 0.000 0.470 385 G N 3.597 112.392 108.800 -0.009 0.000 2.491 385 G HA2 0.102 4.056 3.960 -0.011 0.000 0.238 385 G HA3 0.102 4.056 3.960 -0.011 0.000 0.238 385 G C -0.646 174.266 174.900 0.020 0.000 1.277 385 G CA -0.582 44.519 45.100 0.002 0.000 0.851 385 G HN 0.754 nan 8.290 nan 0.000 0.573 386 D N -0.133 120.278 120.400 0.017 0.000 2.372 386 D HA 0.327 4.960 4.640 -0.011 0.000 0.243 386 D C -0.775 175.555 176.300 0.051 0.000 1.121 386 D CA 0.659 54.670 54.000 0.019 0.000 0.898 386 D CB 1.414 42.206 40.800 -0.013 0.000 1.202 386 D HN 0.164 nan 8.370 nan 0.000 0.428 387 F N 0.860 120.710 119.950 -0.167 0.000 2.915 387 F HA 0.116 4.637 4.527 -0.011 0.000 0.350 387 F C -0.409 175.171 175.800 -0.367 0.000 1.248 387 F CA -0.497 57.310 58.000 -0.320 0.000 1.084 387 F CB 1.172 39.877 39.000 -0.491 0.000 1.391 387 F HN -0.006 nan 8.300 nan 0.000 0.548 388 T N 5.266 119.523 114.554 -0.495 0.000 2.870 388 T HA 0.147 4.490 4.350 -0.011 0.000 0.300 388 T C -0.860 173.623 174.700 -0.361 0.000 0.989 388 T CA 0.553 62.505 62.100 -0.247 0.000 1.139 388 T CB 0.004 68.835 68.868 -0.061 0.000 0.920 388 T HN 0.325 nan 8.240 nan 0.000 0.537 389 Y N 3.456 123.772 120.300 0.027 0.000 2.335 389 Y HA 0.367 4.911 4.550 -0.010 0.000 0.339 389 Y C 0.934 176.729 175.900 -0.174 0.000 0.987 389 Y CA -1.432 56.631 58.100 -0.061 0.000 1.140 389 Y CB 0.598 38.974 38.460 -0.140 0.000 1.173 389 Y HN 0.594 nan 8.280 nan 0.000 0.486 390 M N 4.209 123.535 119.600 -0.458 0.000 2.250 390 M HA 0.309 4.783 4.480 -0.011 0.000 0.325 390 M C -2.538 173.574 176.300 -0.313 0.000 1.084 390 M CA -1.692 53.144 55.300 -0.773 0.000 1.161 390 M CB -0.128 31.710 32.600 -1.269 0.000 1.481 390 M HN 0.270 nan 8.290 nan 0.000 0.449 391 P HA 0.110 nan 4.420 nan 0.000 0.267 391 P C 0.779 178.150 177.300 0.118 0.000 1.205 391 P CA 0.926 63.963 63.100 -0.106 0.000 0.765 391 P CB 0.610 32.131 31.700 -0.298 0.000 0.828 392 G N 2.691 111.672 108.800 0.302 0.000 2.144 392 G HA2 -0.328 3.626 3.960 -0.011 0.000 0.218 392 G HA3 -0.328 3.626 3.960 -0.011 0.000 0.218 392 G C 0.451 175.426 174.900 0.126 0.000 0.988 392 G CA -0.003 45.269 45.100 0.285 0.000 0.659 392 G HN 0.471 nan 8.290 nan 0.000 0.522 393 F N 2.693 122.652 119.950 0.016 0.000 2.307 393 F HA -0.058 4.464 4.527 -0.009 0.000 0.301 393 F C 2.579 178.418 175.800 0.064 0.000 1.076 393 F CA 2.293 60.328 58.000 0.058 0.000 1.383 393 F CB -0.079 39.011 39.000 0.151 0.000 1.055 393 F HN 0.443 nan 8.300 nan 0.000 0.526 394 S N 0.300 116.015 115.700 0.025 0.000 2.383 394 S HA -0.227 4.236 4.470 -0.011 0.000 0.229 394 S C 2.291 176.799 174.600 -0.153 0.000 1.030 394 S CA 0.975 59.135 58.200 -0.068 0.000 1.002 394 S CB -1.167 62.021 63.200 -0.020 0.000 0.829 394 S HN 0.400 nan 8.310 nan 0.000 0.467 395 A N 1.373 124.111 122.820 -0.137 0.000 1.930 395 A HA 0.145 4.459 4.320 -0.011 0.000 0.217 395 A C 2.403 179.881 177.584 -0.175 0.000 1.175 395 A CA 1.399 53.354 52.037 -0.138 0.000 0.627 395 A CB -0.968 17.960 19.000 -0.119 0.000 0.815 395 A HN 0.473 nan 8.150 nan 0.000 0.443 396 V N 0.003 119.761 119.914 -0.259 0.000 2.295 396 V HA -0.242 3.872 4.120 -0.011 0.000 0.246 396 V C 3.045 178.924 176.094 -0.359 0.000 1.049 396 V CA 1.918 64.046 62.300 -0.286 0.000 1.024 396 V CB -1.391 30.258 31.823 -0.291 0.000 0.648 396 V HN 0.583 nan 8.190 nan 0.000 0.447 397 A N 0.150 122.613 122.820 -0.595 0.000 1.908 397 A HA -0.133 4.180 4.320 -0.011 0.000 0.218 397 A C 2.442 179.926 177.584 -0.167 0.000 1.181 397 A CA 2.199 54.027 52.037 -0.349 0.000 0.627 397 A CB -0.832 17.997 19.000 -0.285 0.000 0.818 397 A HN 0.587 nan 8.150 nan 0.000 0.445 398 A N -0.175 122.553 122.820 -0.154 0.000 1.883 398 A HA -0.193 4.121 4.320 -0.011 0.000 0.217 398 A C 2.096 179.629 177.584 -0.084 0.000 1.186 398 A CA 2.425 54.404 52.037 -0.097 0.000 0.624 398 A CB -0.433 18.513 19.000 -0.089 0.000 0.822 398 A HN 0.463 nan 8.150 nan 0.000 0.444 399 K N -0.428 119.916 120.400 -0.093 0.000 2.057 399 K HA -0.002 4.312 4.320 -0.011 0.000 0.206 399 K C 1.984 178.541 176.600 -0.071 0.000 1.050 399 K CA 1.790 58.034 56.287 -0.071 0.000 0.935 399 K CB -0.414 32.047 32.500 -0.065 0.000 0.715 399 K HN 0.502 nan 8.250 nan 0.000 0.439 400 M N 0.455 120.005 119.600 -0.084 0.000 2.108 400 M HA -0.201 4.272 4.480 -0.011 0.000 0.261 400 M C 1.603 177.849 176.300 -0.091 0.000 1.066 400 M CA 1.680 56.926 55.300 -0.091 0.000 1.107 400 M CB -0.492 32.070 32.600 -0.063 0.000 1.356 400 M HN 0.144 nan 8.290 nan 0.000 0.406 401 N N 0.201 118.854 118.700 -0.077 0.000 2.142 401 N HA -0.162 4.571 4.740 -0.011 0.000 0.186 401 N C 1.540 177.020 175.510 -0.050 0.000 1.023 401 N CA 1.208 54.216 53.050 -0.069 0.000 0.852 401 N CB -0.355 38.102 38.487 -0.050 0.000 0.998 401 N HN 0.430 nan 8.380 nan 0.000 0.424 402 E N -0.024 120.151 120.200 -0.042 0.000 2.051 402 E HA -0.141 4.202 4.350 -0.011 0.000 0.192 402 E C 1.164 177.754 176.600 -0.018 0.000 0.991 402 E CA 1.514 57.898 56.400 -0.026 0.000 0.799 402 E CB 0.024 29.707 29.700 -0.029 0.000 0.748 402 E HN 0.267 nan 8.360 nan 0.000 0.449 403 T N 0.565 115.102 114.554 -0.028 0.000 2.821 403 T HA -0.066 4.277 4.350 -0.011 0.000 0.267 403 T C 1.835 176.540 174.700 0.008 0.000 1.046 403 T CA 1.040 63.130 62.100 -0.017 0.000 1.139 403 T CB -0.240 68.606 68.868 -0.037 0.000 0.871 403 T HN 0.325 nan 8.240 nan 0.000 0.454 404 A N 1.603 124.419 122.820 -0.008 0.000 1.940 404 A HA 0.100 4.414 4.320 -0.011 0.000 0.219 404 A C 2.633 180.302 177.584 0.140 0.000 1.176 404 A CA 1.807 53.875 52.037 0.053 0.000 0.631 404 A CB -1.063 17.871 19.000 -0.110 0.000 0.814 404 A HN 0.510 nan 8.150 nan 0.000 0.446 405 A N -0.633 122.224 122.820 0.061 0.000 2.019 405 A HA -0.105 4.209 4.320 -0.011 0.000 0.219 405 A C 1.921 179.557 177.584 0.086 0.000 1.164 405 A CA 1.911 53.996 52.037 0.081 0.000 0.644 405 A CB -0.290 18.731 19.000 0.034 0.000 0.805 405 A HN 0.326 nan 8.150 nan 0.000 0.449 406 K N 0.260 120.698 120.400 0.063 0.000 2.211 406 K HA 0.074 4.387 4.320 -0.011 0.000 0.203 406 K C 1.884 178.511 176.600 0.046 0.000 1.050 406 K CA 1.187 57.500 56.287 0.044 0.000 0.945 406 K CB -0.855 31.662 32.500 0.028 0.000 0.732 406 K HN 0.449 nan 8.250 nan 0.000 0.451 407 A N 0.663 123.526 122.820 0.071 0.000 2.119 407 A HA -0.088 4.226 4.320 -0.011 0.000 0.216 407 A C 2.097 179.654 177.584 -0.045 0.000 1.152 407 A CA 1.709 53.751 52.037 0.008 0.000 0.708 407 A CB -0.848 18.144 19.000 -0.013 0.000 0.805 407 A HN 0.466 nan 8.150 nan 0.000 0.460 408 T N -1.155 113.420 114.554 0.035 0.000 2.915 408 T HA -0.131 4.213 4.350 -0.011 0.000 0.269 408 T C 1.025 175.724 174.700 -0.002 0.000 1.071 408 T CA 1.466 63.580 62.100 0.024 0.000 1.132 408 T CB -0.310 68.626 68.868 0.113 0.000 0.878 408 T HN 0.576 nan 8.240 nan 0.000 0.479 409 D N -0.039 120.364 120.400 0.005 0.000 2.440 409 D HA 0.302 4.936 4.640 -0.011 0.000 0.216 409 D C 1.472 177.769 176.300 -0.006 0.000 1.150 409 D CA 0.158 54.158 54.000 0.000 0.000 0.832 409 D CB -0.492 40.313 40.800 0.009 0.000 0.992 409 D HN 0.541 nan 8.370 nan 0.000 0.502 410 G N 0.681 109.473 108.800 -0.014 0.000 2.148 410 G HA2 -0.372 3.582 3.960 -0.011 0.000 0.254 410 G HA3 -0.372 3.582 3.960 -0.011 0.000 0.254 410 G C 1.172 176.071 174.900 -0.002 0.000 0.981 410 G CA 0.891 45.984 45.100 -0.013 0.000 0.670 410 G HN 0.718 nan 8.290 nan 0.000 0.528 411 S N -0.828 114.875 115.700 0.004 0.000 2.461 411 S HA 0.475 4.939 4.470 -0.011 0.000 0.228 411 S C 1.287 175.894 174.600 0.011 0.000 1.005 411 S CA 1.288 59.493 58.200 0.008 0.000 0.942 411 S CB 0.416 63.622 63.200 0.010 0.000 0.776 411 S HN 1.795 nan 8.310 nan 0.000 0.514 412 G N 0.368 109.176 108.800 0.014 0.000 2.605 412 G HA2 0.598 4.551 3.960 -0.011 0.000 0.296 412 G HA3 0.598 4.551 3.960 -0.011 0.000 0.296 412 G C -1.365 173.548 174.900 0.022 0.000 1.304 412 G CA -0.890 44.222 45.100 0.020 0.000 0.941 412 G HN 0.050 nan 8.290 nan 0.000 0.475 413 K N 0.499 120.919 120.400 0.033 0.000 2.110 413 K HA 0.306 4.620 4.320 -0.011 0.000 0.263 413 K C 1.411 178.055 176.600 0.073 0.000 0.975 413 K CA -0.719 55.596 56.287 0.047 0.000 0.895 413 K CB 2.140 34.676 32.500 0.059 0.000 1.060 413 K HN 0.163 nan 8.250 nan 0.000 0.448 414 V N 1.677 121.649 119.914 0.097 0.000 2.392 414 V HA -0.271 3.843 4.120 -0.011 0.000 0.249 414 V C 2.202 178.420 176.094 0.206 0.000 1.059 414 V CA 2.356 64.753 62.300 0.161 0.000 1.051 414 V CB -0.797 31.167 31.823 0.236 0.000 0.658 414 V HN 0.888 nan 8.190 nan 0.000 0.455 415 A N 0.006 122.967 122.820 0.235 0.000 2.024 415 A HA -0.253 4.061 4.320 -0.011 0.000 0.220 415 A C 1.889 179.608 177.584 0.224 0.000 1.164 415 A CA 1.919 54.142 52.037 0.309 0.000 0.643 415 A CB -0.547 18.581 19.000 0.213 0.000 0.806 415 A HN 0.559 nan 8.150 nan 0.000 0.451 416 D N 0.005 120.471 120.400 0.109 0.000 2.219 416 D HA -0.082 4.551 4.640 -0.011 0.000 0.205 416 D C 1.709 178.002 176.300 -0.012 0.000 0.970 416 D CA 0.696 54.727 54.000 0.052 0.000 0.851 416 D CB -0.353 40.467 40.800 0.034 0.000 0.943 416 D HN 0.564 nan 8.370 nan 0.000 0.488 417 I N 0.163 120.674 120.570 -0.099 0.000 2.145 417 I HA -0.322 3.841 4.170 -0.011 0.000 0.244 417 I C 1.880 177.799 176.117 -0.330 0.000 1.075 417 I CA 1.228 62.353 61.300 -0.292 0.000 1.332 417 I CB -0.242 37.419 38.000 -0.564 0.000 1.033 417 I HN -0.064 nan 8.210 nan 0.000 0.410 418 F N 0.438 120.402 119.950 0.023 0.000 2.335 418 F HA -0.112 4.409 4.527 -0.009 0.000 0.296 418 F C 2.860 178.587 175.800 -0.123 0.000 1.091 418 F CA 1.105 59.054 58.000 -0.084 0.000 1.399 418 F CB -0.932 38.025 39.000 -0.072 0.000 1.067 418 F HN 0.083 nan 8.300 nan 0.000 0.520 419 S N -0.348 115.414 115.700 0.103 0.000 2.383 419 S HA -0.161 4.303 4.470 -0.011 0.000 0.227 419 S C 1.585 176.188 174.600 0.005 0.000 1.026 419 S CA 1.417 59.640 58.200 0.037 0.000 0.981 419 S CB -0.562 62.665 63.200 0.045 0.000 0.818 419 S HN 0.232 nan 8.310 nan 0.000 0.472 420 D N 2.583 122.979 120.400 -0.006 0.000 2.117 420 D HA 0.121 4.755 4.640 -0.011 0.000 0.198 420 D C 2.297 178.586 176.300 -0.018 0.000 0.982 420 D CA 1.364 55.354 54.000 -0.017 0.000 0.828 420 D CB -0.777 40.006 40.800 -0.029 0.000 0.967 420 D HN 0.526 nan 8.370 nan 0.000 0.464 421 A N 0.774 123.576 122.820 -0.030 0.000 1.917 421 A HA -0.293 4.020 4.320 -0.011 0.000 0.219 421 A C 2.156 179.751 177.584 0.019 0.000 1.182 421 A CA 2.160 54.199 52.037 0.003 0.000 0.633 421 A CB -0.745 18.255 19.000 0.000 0.000 0.819 421 A HN 0.200 nan 8.150 nan 0.000 0.448 422 Q N -0.311 119.468 119.800 -0.035 0.000 2.030 422 Q HA -0.152 4.182 4.340 -0.011 0.000 0.204 422 Q C 2.034 178.052 176.000 0.030 0.000 0.986 422 Q CA 2.917 58.710 55.803 -0.017 0.000 0.843 422 Q CB -0.971 27.739 28.738 -0.046 0.000 0.904 422 Q HN 0.563 nan 8.270 nan 0.000 0.420 423 T N -0.267 114.296 114.554 0.015 0.000 2.708 423 T HA -0.122 4.222 4.350 -0.011 0.000 0.266 423 T C 1.795 176.506 174.700 0.019 0.000 1.037 423 T CA 1.751 63.861 62.100 0.017 0.000 1.146 423 T CB -0.680 68.192 68.868 0.007 0.000 0.865 423 T HN 0.409 nan 8.240 nan 0.000 0.435 424 T N 1.912 116.474 114.554 0.013 0.000 2.833 424 T HA -0.073 4.271 4.350 -0.011 0.000 0.269 424 T C 2.419 177.131 174.700 0.020 0.000 1.054 424 T CA 1.216 63.316 62.100 0.001 0.000 1.135 424 T CB -0.350 68.506 68.868 -0.019 0.000 0.869 424 T HN 0.302 nan 8.240 nan 0.000 0.466 425 S N 0.959 116.706 115.700 0.079 0.000 2.348 425 S HA -0.090 4.374 4.470 -0.011 0.000 0.221 425 S C 2.356 176.994 174.600 0.064 0.000 1.033 425 S CA 0.980 59.255 58.200 0.124 0.000 1.010 425 S CB -0.562 62.848 63.200 0.350 0.000 0.891 425 S HN 0.285 nan 8.310 nan 0.000 0.442 426 V N 2.643 122.604 119.914 0.079 0.000 2.287 426 V HA -0.208 3.906 4.120 -0.011 0.000 0.248 426 V C 2.065 178.177 176.094 0.031 0.000 1.053 426 V CA 1.955 64.292 62.300 0.062 0.000 1.027 426 V CB -0.831 31.032 31.823 0.066 0.000 0.646 426 V HN 0.368 nan 8.190 nan 0.000 0.447 427 D N -0.148 120.261 120.400 0.015 0.000 2.117 427 D HA -0.133 4.500 4.640 -0.011 0.000 0.197 427 D C 2.296 178.580 176.300 -0.027 0.000 0.987 427 D CA 1.861 55.858 54.000 -0.005 0.000 0.829 427 D CB -0.476 40.314 40.800 -0.017 0.000 0.961 427 D HN 0.408 nan 8.370 nan 0.000 0.460 428 T N 0.953 115.483 114.554 -0.038 0.000 2.777 428 T HA -0.034 4.310 4.350 -0.011 0.000 0.266 428 T C 2.234 176.919 174.700 -0.026 0.000 1.040 428 T CA 0.436 62.489 62.100 -0.078 0.000 1.141 428 T CB -0.248 68.573 68.868 -0.078 0.000 0.868 428 T HN 0.101 nan 8.240 nan 0.000 0.444 429 L N 0.508 121.731 121.223 -0.000 0.000 2.012 429 L HA -0.141 4.193 4.340 -0.011 0.000 0.210 429 L C 2.680 179.609 176.870 0.098 0.000 1.073 429 L CA 1.519 56.378 54.840 0.032 0.000 0.748 429 L CB -0.440 41.573 42.059 -0.077 0.000 0.891 429 L HN 0.210 nan 8.230 nan 0.000 0.431 430 K N -0.253 120.182 120.400 0.060 0.000 2.097 430 K HA -0.152 4.162 4.320 -0.011 0.000 0.206 430 K C 1.853 178.480 176.600 0.046 0.000 1.049 430 K CA 1.339 57.663 56.287 0.061 0.000 0.933 430 K CB -0.215 32.309 32.500 0.040 0.000 0.717 430 K HN 0.284 nan 8.250 nan 0.000 0.442 431 N N 0.207 118.903 118.700 -0.007 0.000 2.364 431 N HA -0.122 4.612 4.740 -0.011 0.000 0.183 431 N C 1.220 176.696 175.510 -0.056 0.000 1.022 431 N CA 0.992 54.001 53.050 -0.069 0.000 0.883 431 N CB -0.106 38.285 38.487 -0.161 0.000 0.965 431 N HN 0.080 nan 8.380 nan 0.000 0.438 432 F N 0.165 120.104 119.950 -0.020 0.000 2.780 432 F HA 0.217 4.739 4.527 -0.008 0.000 0.299 432 F C 1.724 177.529 175.800 0.008 0.000 1.146 432 F CA 0.220 58.212 58.000 -0.014 0.000 1.428 432 F CB -0.261 38.725 39.000 -0.023 0.000 1.115 432 F HN 0.116 nan 8.300 nan 0.000 0.583 433 G N 0.787 109.705 108.800 0.196 0.000 2.136 433 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.242 433 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.242 433 G C 0.106 175.090 174.900 0.139 0.000 0.989 433 G CA 0.036 45.216 45.100 0.134 0.000 0.682 433 G HN 0.260 nan 8.290 nan 0.000 0.522 434 L N 0.798 122.124 121.223 0.173 0.000 2.357 434 L HA 0.675 5.008 4.340 -0.011 0.000 0.273 434 L C 1.065 178.051 176.870 0.192 0.000 1.080 434 L CA -0.537 54.421 54.840 0.198 0.000 0.803 434 L CB 1.762 43.968 42.059 0.245 0.000 1.174 434 L HN 0.199 nan 8.230 nan 0.000 0.443 435 S N 1.523 117.347 115.700 0.207 0.000 2.545 435 S HA 0.539 5.002 4.470 -0.011 0.000 0.275 435 S C -0.544 174.193 174.600 0.228 0.000 1.299 435 S CA -0.578 57.724 58.200 0.170 0.000 1.048 435 S CB 0.772 64.044 63.200 0.119 0.000 0.938 435 S HN 0.318 nan 8.310 nan 0.000 0.496 436 V N 4.169 124.188 119.914 0.174 0.000 2.487 436 V HA 0.497 4.611 4.120 -0.011 0.000 0.298 436 V C 0.435 176.609 176.094 0.133 0.000 1.028 436 V CA -0.766 61.647 62.300 0.190 0.000 0.860 436 V CB 1.540 33.458 31.823 0.158 0.000 0.991 436 V HN 0.924 nan 8.190 nan 0.000 0.427 437 S N 0.000 115.780 115.700 0.133 0.000 2.498 437 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 437 S CA 0.000 58.254 58.200 0.090 0.000 1.107 437 S CB 0.000 63.244 63.200 0.074 0.000 0.593 437 S HN 0.000 nan 8.310 nan 0.000 0.517