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 1o5m_1_A DATA FIRST_RESID 54 DATA SEQUENCE GFLSLDSPTY VLYRDRAEWA DIDPVPQNDG PSPVVQIIYS EKFRDVYDYF DATA SEQUENCE RAVLQRDERS ERAFKLTRDA IELNAANYTV WHFRRVLLRS LQKDLQEEMN DATA SEQUENCE YITAIIEEQP KNYQVWHHRR VLVEWLKDPS QELEFIADIL NQDAKNYHAW DATA SEQUENCE QHRQWVIQEF RLWDNELQYV DQLLKEDVRN NSVWNQRHFV ISNTTGYSDR DATA SEQUENCE AVLEREVQYT LEMIKLVPHN ESAWNYLKGI LQDRGLSRYP NLLNQLLDLQ DATA SEQUENCE PSHSSPYLIA FLVDIYEDML ENQCDNKEDI LNKALELCEI LAKEKDTIRK DATA SEQUENCE EYWRYIGRSL QSKHS 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.808 174.900 -0.154 0.000 0.946 54 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 55 F N 1.806 121.763 119.950 0.011 0.000 2.619 55 F HA 0.310 4.837 4.527 0.000 0.000 0.350 55 F C 0.857 176.666 175.800 0.015 0.000 1.259 55 F CA -0.698 57.308 58.000 0.010 0.000 1.204 55 F CB 0.978 39.979 39.000 0.002 0.000 1.556 55 F HN 0.276 nan 8.300 nan 0.000 0.650 56 L N 3.505 124.791 121.223 0.104 0.000 2.565 56 L HA 0.120 4.460 4.340 0.000 0.000 0.275 56 L C 0.667 177.662 176.870 0.209 0.000 1.137 56 L CA 0.352 55.251 54.840 0.098 0.000 0.915 56 L CB -0.073 41.970 42.059 -0.028 0.000 1.232 56 L HN 0.372 nan 8.230 nan 0.000 0.473 57 S N 3.674 119.486 115.700 0.186 0.000 2.552 57 S HA -0.034 4.436 4.470 0.000 0.000 0.289 57 S C 1.210 175.896 174.600 0.145 0.000 1.304 57 S CA -0.300 57.990 58.200 0.150 0.000 1.063 57 S CB 0.287 63.536 63.200 0.081 0.000 0.848 57 S HN 0.738 nan 8.310 nan 0.000 0.499 58 L N 3.852 125.070 121.223 -0.009 0.000 2.353 58 L HA 0.038 4.378 4.340 0.000 0.000 0.220 58 L C 1.215 177.846 176.870 -0.398 0.000 1.133 58 L CA 1.862 56.469 54.840 -0.388 0.000 0.798 58 L CB -0.217 41.690 42.059 -0.254 0.000 0.922 58 L HN 0.710 nan 8.230 nan 0.000 0.445 59 D N -1.795 118.519 120.400 -0.143 0.000 2.407 59 D HA 0.053 4.693 4.640 0.000 0.000 0.208 59 D C 0.816 177.103 176.300 -0.022 0.000 1.083 59 D CA 0.172 54.118 54.000 -0.090 0.000 0.844 59 D CB 0.325 41.095 40.800 -0.050 0.000 0.967 59 D HN 0.269 nan 8.370 nan 0.000 0.506 60 S N 2.613 118.330 115.700 0.029 0.000 2.558 60 S HA 0.018 4.488 4.470 0.000 0.000 0.288 60 S C -1.004 173.640 174.600 0.074 0.000 1.318 60 S CA -0.912 57.328 58.200 0.066 0.000 1.056 60 S CB 1.260 64.525 63.200 0.109 0.000 0.853 60 S HN -0.045 nan 8.310 nan 0.000 0.505 61 P HA -0.039 nan 4.420 nan 0.000 0.221 61 P C 0.834 178.171 177.300 0.060 0.000 1.150 61 P CA 1.116 64.245 63.100 0.048 0.000 0.800 61 P CB -0.414 31.304 31.700 0.031 0.000 0.787 62 T N -4.843 109.747 114.554 0.060 0.000 3.273 62 T HA 0.092 4.442 4.350 0.000 0.000 0.254 62 T C 0.210 174.936 174.700 0.044 0.000 1.002 62 T CA -0.792 61.332 62.100 0.039 0.000 0.913 62 T CB -1.340 67.535 68.868 0.011 0.000 1.056 62 T HN -0.028 nan 8.240 nan 0.000 0.576 63 Y N 2.820 123.096 120.300 -0.040 0.000 2.442 63 Y HA 0.428 4.978 4.550 0.000 0.000 0.330 63 Y C -0.068 175.784 175.900 -0.080 0.000 1.129 63 Y CA -0.818 57.243 58.100 -0.066 0.000 1.365 63 Y CB 0.655 39.087 38.460 -0.048 0.000 1.233 63 Y HN 0.276 nan 8.280 nan 0.000 0.529 64 V N 5.660 125.200 119.914 -0.623 0.000 2.680 64 V HA 0.484 4.604 4.120 0.000 0.000 0.309 64 V C -0.421 175.264 176.094 -0.682 0.000 1.052 64 V CA -1.471 60.564 62.300 -0.443 0.000 0.908 64 V CB 1.424 33.067 31.823 -0.300 0.000 1.001 64 V HN 0.843 nan 8.190 nan 0.000 0.431 65 L N 2.947 123.983 121.223 -0.312 0.000 2.529 65 L HA 0.065 4.405 4.340 0.000 0.000 0.287 65 L C 1.227 177.862 176.870 -0.391 0.000 1.241 65 L CA 0.288 54.998 54.840 -0.217 0.000 0.857 65 L CB -0.083 41.963 42.059 -0.021 0.000 1.113 65 L HN 0.786 nan 8.230 nan 0.000 0.504 66 Y N 1.308 121.322 120.300 -0.476 0.000 2.256 66 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 66 Y C 2.456 177.950 175.900 -0.676 0.000 1.155 66 Y CA 1.688 59.292 58.100 -0.827 0.000 1.203 66 Y CB -0.279 37.347 38.460 -1.389 0.000 0.980 66 Y HN 0.558 nan 8.280 nan 0.000 0.530 67 R N -0.374 120.027 120.500 -0.166 0.000 2.235 67 R HA -0.066 4.274 4.340 0.000 0.000 0.213 67 R C 0.385 176.698 176.300 0.021 0.000 1.059 67 R CA 1.686 57.836 56.100 0.083 0.000 0.997 67 R CB -0.198 30.224 30.300 0.204 0.000 0.884 67 R HN 0.127 nan 8.270 nan 0.000 0.462 68 D N 0.703 121.061 120.400 -0.072 0.000 2.363 68 D HA 0.084 4.724 4.640 0.000 0.000 0.214 68 D C -0.283 175.960 176.300 -0.095 0.000 1.093 68 D CA 0.119 54.080 54.000 -0.065 0.000 0.837 68 D CB 0.359 41.112 40.800 -0.078 0.000 0.948 68 D HN 0.215 nan 8.370 nan 0.000 0.507 69 R N 0.466 120.895 120.500 -0.117 0.000 2.229 69 R HA 0.515 4.855 4.340 0.000 0.000 0.328 69 R C 0.953 177.279 176.300 0.043 0.000 1.009 69 R CA -0.318 55.734 56.100 -0.079 0.000 0.864 69 R CB 1.609 31.819 30.300 -0.149 0.000 1.085 69 R HN -0.137 nan 8.270 nan 0.000 0.453 70 A N 3.356 126.183 122.820 0.012 0.000 1.940 70 A HA -0.186 4.134 4.320 0.000 0.000 0.219 70 A C 1.664 179.258 177.584 0.017 0.000 1.176 70 A CA 1.442 53.489 52.037 0.017 0.000 0.631 70 A CB -0.199 18.794 19.000 -0.012 0.000 0.814 70 A HN 0.817 nan 8.150 nan 0.000 0.446 71 E N -1.838 118.360 120.200 -0.004 0.000 2.526 71 E HA -0.130 4.220 4.350 0.000 0.000 0.198 71 E C 0.526 176.974 176.600 -0.253 0.000 1.091 71 E CA 0.342 56.672 56.400 -0.118 0.000 0.880 71 E CB -0.403 29.203 29.700 -0.157 0.000 0.873 71 E HN 0.849 nan 8.360 nan 0.000 0.527 72 W N -0.572 120.715 121.300 -0.023 0.000 2.534 72 W HA 0.501 5.161 4.660 0.000 0.000 0.339 72 W C 1.891 178.473 176.519 0.105 0.000 0.961 72 W CA 0.184 57.554 57.345 0.042 0.000 1.545 72 W CB 0.546 29.981 29.460 -0.042 0.000 1.104 72 W HN 0.126 nan 8.180 nan 0.000 0.538 73 A N 0.931 123.883 122.820 0.221 0.000 2.178 73 A HA -0.214 4.106 4.320 0.000 0.000 0.218 73 A C 1.816 179.482 177.584 0.137 0.000 1.157 73 A CA 2.114 54.254 52.037 0.172 0.000 0.689 73 A CB -0.559 18.497 19.000 0.094 0.000 0.787 73 A HN 0.390 nan 8.150 nan 0.000 0.465 74 D N -0.708 119.757 120.400 0.108 0.000 2.194 74 D HA 0.006 4.646 4.640 0.000 0.000 0.204 74 D C 0.859 177.213 176.300 0.091 0.000 0.964 74 D CA 0.258 54.297 54.000 0.065 0.000 0.846 74 D CB -0.153 40.653 40.800 0.010 0.000 0.962 74 D HN 0.464 nan 8.370 nan 0.000 0.490 75 I N 1.230 121.903 120.570 0.173 0.000 2.385 75 I HA 0.102 4.272 4.170 0.000 0.000 0.294 75 I C -0.808 175.382 176.117 0.122 0.000 0.988 75 I CA -0.613 60.787 61.300 0.167 0.000 1.265 75 I CB 1.409 39.559 38.000 0.250 0.000 1.388 75 I HN -0.297 nan 8.210 nan 0.000 0.480 76 D N 8.614 129.011 120.400 -0.004 0.000 2.225 76 D HA 0.329 4.969 4.640 0.000 0.000 0.248 76 D C -2.289 173.844 176.300 -0.278 0.000 1.096 76 D CA -1.224 52.716 54.000 -0.100 0.000 0.863 76 D CB 1.154 41.917 40.800 -0.062 0.000 1.156 76 D HN 0.242 nan 8.370 nan 0.000 0.450 77 P HA 0.077 nan 4.420 nan 0.000 0.276 77 P C -0.659 176.464 177.300 -0.294 0.000 1.230 77 P CA -0.399 62.312 63.100 -0.648 0.000 0.776 77 P CB 0.911 32.153 31.700 -0.764 0.000 0.888 78 V N 6.206 125.980 119.914 -0.234 0.000 2.350 78 V HA 0.249 4.369 4.120 0.000 0.000 0.276 78 V C -1.601 174.439 176.094 -0.089 0.000 1.028 78 V CA -1.815 60.406 62.300 -0.133 0.000 0.860 78 V CB 1.018 32.769 31.823 -0.119 0.000 0.990 78 V HN 0.588 nan 8.190 nan 0.000 0.453 79 P HA 0.158 nan 4.420 nan 0.000 0.276 79 P C -0.815 176.490 177.300 0.009 0.000 1.252 79 P CA -0.565 62.529 63.100 -0.010 0.000 0.802 79 P CB 1.051 32.754 31.700 0.004 0.000 1.035 80 Q N 1.256 121.080 119.800 0.040 0.000 2.286 80 Q HA 0.104 4.444 4.340 0.000 0.000 0.257 80 Q C -0.141 175.891 176.000 0.053 0.000 0.941 80 Q CA -0.340 55.496 55.803 0.054 0.000 0.912 80 Q CB 0.187 28.980 28.738 0.092 0.000 1.192 80 Q HN 0.229 nan 8.270 nan 0.000 0.410 81 N N 3.506 122.228 118.700 0.038 0.000 2.602 81 N HA 0.051 4.791 4.740 0.000 0.000 0.238 81 N C -0.889 174.643 175.510 0.037 0.000 1.084 81 N CA -0.048 53.020 53.050 0.030 0.000 0.952 81 N CB 0.677 39.174 38.487 0.017 0.000 1.244 81 N HN 0.533 nan 8.380 nan 0.000 0.512 82 D N 1.862 122.288 120.400 0.042 0.000 2.350 82 D HA 0.214 4.854 4.640 0.000 0.000 0.213 82 D C 0.748 177.062 176.300 0.022 0.000 1.031 82 D CA 0.751 54.773 54.000 0.037 0.000 0.861 82 D CB -0.031 40.794 40.800 0.041 0.000 0.926 82 D HN 0.726 nan 8.370 nan 0.000 0.520 83 G N 1.046 109.858 108.800 0.019 0.000 2.707 83 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 83 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 83 G C -1.733 173.173 174.900 0.010 0.000 1.315 83 G CA -0.306 44.801 45.100 0.012 0.000 0.832 83 G HN -0.057 nan 8.290 nan 0.000 0.573 84 P HA 0.073 nan 4.420 nan 0.000 0.219 84 P C 0.707 178.008 177.300 0.002 0.000 1.150 84 P CA 1.335 64.438 63.100 0.005 0.000 0.814 84 P CB 0.224 31.926 31.700 0.004 0.000 0.787 85 S N 0.964 116.665 115.700 0.001 0.000 2.269 85 S HA 0.411 4.881 4.470 0.000 0.000 0.194 85 S C -2.453 172.145 174.600 -0.004 0.000 1.547 85 S CA -0.888 57.310 58.200 -0.002 0.000 1.186 85 S CB 0.523 63.722 63.200 -0.002 0.000 1.069 85 S HN 0.083 nan 8.310 nan 0.000 0.473 86 P HA 0.247 nan 4.420 nan 0.000 0.268 86 P C -0.493 176.797 177.300 -0.017 0.000 1.205 86 P CA -0.384 62.710 63.100 -0.009 0.000 0.771 86 P CB 0.593 32.285 31.700 -0.014 0.000 0.858 87 V N -0.207 119.697 119.914 -0.016 0.000 3.001 87 V HA 0.491 4.611 4.120 0.000 0.000 0.314 87 V C 0.537 176.614 176.094 -0.029 0.000 1.099 87 V CA -1.039 61.249 62.300 -0.021 0.000 0.989 87 V CB 1.526 33.341 31.823 -0.012 0.000 1.040 87 V HN 0.608 nan 8.190 nan 0.000 0.434 88 V N -1.089 118.804 119.914 -0.036 0.000 5.257 88 V HA -0.248 3.872 4.120 0.000 0.000 0.265 88 V C 0.321 176.371 176.094 -0.073 0.000 0.646 88 V CA 1.710 63.982 62.300 -0.048 0.000 0.650 88 V CB -2.332 29.472 31.823 -0.031 0.000 0.424 88 V HN 1.543 nan 8.190 nan 0.000 0.862 89 Q N 0.940 120.687 119.800 -0.089 0.000 2.307 89 Q HA 0.586 4.926 4.340 0.000 0.000 0.259 89 Q C 0.060 175.921 176.000 -0.232 0.000 0.998 89 Q CA -0.749 54.973 55.803 -0.134 0.000 0.923 89 Q CB 0.916 29.593 28.738 -0.102 0.000 1.196 89 Q HN 0.858 nan 8.270 nan 0.000 0.416 90 I N 4.907 125.243 120.570 -0.391 0.000 2.416 90 I HA 0.072 4.242 4.170 0.000 0.000 0.288 90 I C 0.209 175.859 176.117 -0.777 0.000 1.051 90 I CA -0.588 60.364 61.300 -0.580 0.000 1.375 90 I CB 0.822 38.406 38.000 -0.693 0.000 1.407 90 I HN 0.585 nan 8.210 nan 0.000 0.516 91 I N 7.918 128.216 120.570 -0.452 0.000 2.268 91 I HA 0.074 4.244 4.170 0.000 0.000 0.298 91 I C 0.244 176.200 176.117 -0.268 0.000 1.185 91 I CA -0.174 60.943 61.300 -0.306 0.000 1.548 91 I CB -1.727 36.180 38.000 -0.156 0.000 1.492 91 I HN 0.415 nan 8.210 nan 0.000 0.711 92 Y N 2.588 122.834 120.300 -0.089 0.000 2.652 92 Y HA -0.008 4.542 4.550 0.000 0.000 0.344 92 Y C 1.681 177.578 175.900 -0.006 0.000 1.254 92 Y CA -0.043 57.995 58.100 -0.103 0.000 1.480 92 Y CB 0.364 38.842 38.460 0.029 0.000 1.345 92 Y HN 0.571 nan 8.280 nan 0.000 0.617 93 S N 0.335 116.163 115.700 0.214 0.000 2.632 93 S HA 0.083 4.553 4.470 0.000 0.000 0.267 93 S C 1.028 175.766 174.600 0.230 0.000 1.276 93 S CA -0.428 57.875 58.200 0.173 0.000 0.998 93 S CB 1.465 64.758 63.200 0.156 0.000 0.953 93 S HN 0.798 nan 8.310 nan 0.000 0.547 94 E N 1.270 121.572 120.200 0.169 0.000 2.085 94 E HA -0.179 4.172 4.350 0.000 0.000 0.194 94 E C 1.771 178.484 176.600 0.187 0.000 0.994 94 E CA 1.756 58.254 56.400 0.162 0.000 0.801 94 E CB -0.212 29.561 29.700 0.122 0.000 0.743 94 E HN 0.740 nan 8.360 nan 0.000 0.453 95 K N -0.690 119.825 120.400 0.191 0.000 2.025 95 K HA -0.122 4.198 4.320 0.000 0.000 0.207 95 K C 2.089 178.809 176.600 0.199 0.000 1.049 95 K CA 1.346 57.750 56.287 0.196 0.000 0.933 95 K CB -0.377 32.202 32.500 0.133 0.000 0.714 95 K HN 0.147 nan 8.250 nan 0.000 0.438 96 F N 2.016 122.026 119.950 0.100 0.000 2.069 96 F HA -0.227 4.300 4.527 0.000 0.000 0.298 96 F C 2.579 178.431 175.800 0.088 0.000 1.113 96 F CA 1.485 59.551 58.000 0.109 0.000 1.214 96 F CB -0.045 39.015 39.000 0.100 0.000 0.978 96 F HN -0.114 nan 8.300 nan 0.000 0.474 97 R N 0.180 120.884 120.500 0.341 0.000 2.103 97 R HA -0.250 4.090 4.340 0.000 0.000 0.242 97 R C 2.033 178.401 176.300 0.113 0.000 1.142 97 R CA 2.253 58.464 56.100 0.185 0.000 0.960 97 R CB -0.787 29.656 30.300 0.238 0.000 0.858 97 R HN 0.471 nan 8.270 nan 0.000 0.439 98 D N -0.717 119.764 120.400 0.135 0.000 2.084 98 D HA -0.141 4.499 4.640 0.000 0.000 0.194 98 D C 1.849 178.191 176.300 0.069 0.000 0.990 98 D CA 1.605 55.694 54.000 0.148 0.000 0.826 98 D CB 0.057 40.961 40.800 0.173 0.000 0.971 98 D HN 0.030 nan 8.370 nan 0.000 0.453 99 V N -0.284 119.590 119.914 -0.066 0.000 2.332 99 V HA -0.259 3.861 4.120 0.000 0.000 0.248 99 V C 2.052 177.883 176.094 -0.438 0.000 1.055 99 V CA 1.730 63.808 62.300 -0.371 0.000 1.038 99 V CB -0.794 30.785 31.823 -0.407 0.000 0.651 99 V HN 0.341 nan 8.190 nan 0.000 0.450 100 Y N 0.155 120.270 120.300 -0.309 0.000 2.314 100 Y HA -0.147 4.403 4.550 0.000 0.000 0.293 100 Y C 2.422 178.254 175.900 -0.113 0.000 1.129 100 Y CA 1.527 59.481 58.100 -0.242 0.000 1.201 100 Y CB -0.244 37.973 38.460 -0.405 0.000 0.999 100 Y HN 0.292 nan 8.280 nan 0.000 0.541 101 D N -1.219 119.184 120.400 0.005 0.000 2.144 101 D HA -0.186 4.454 4.640 0.000 0.000 0.199 101 D C 1.716 177.906 176.300 -0.183 0.000 0.984 101 D CA 1.429 55.390 54.000 -0.064 0.000 0.834 101 D CB -0.399 40.364 40.800 -0.062 0.000 0.955 101 D HN 0.341 nan 8.370 nan 0.000 0.465 102 Y N -0.736 119.436 120.300 -0.214 0.000 2.286 102 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 102 Y C 2.048 177.785 175.900 -0.271 0.000 1.124 102 Y CA 0.538 58.460 58.100 -0.297 0.000 1.178 102 Y CB -0.255 37.832 38.460 -0.622 0.000 1.010 102 Y HN -0.068 nan 8.280 nan 0.000 0.536 103 F N 0.824 120.610 119.950 -0.273 0.000 2.134 103 F HA -0.184 4.343 4.527 0.000 0.000 0.299 103 F C 2.542 178.246 175.800 -0.161 0.000 1.097 103 F CA 1.612 59.459 58.000 -0.255 0.000 1.264 103 F CB -0.363 38.377 39.000 -0.433 0.000 1.001 103 F HN -0.156 nan 8.300 nan 0.000 0.479 104 R N 0.335 120.710 120.500 -0.208 0.000 2.091 104 R HA -0.157 4.183 4.340 0.000 0.000 0.238 104 R C 2.393 178.514 176.300 -0.299 0.000 1.136 104 R CA 1.371 57.327 56.100 -0.241 0.000 0.959 104 R CB -0.658 29.596 30.300 -0.076 0.000 0.856 104 R HN 0.392 nan 8.270 nan 0.000 0.437 105 A N 0.503 123.180 122.820 -0.237 0.000 1.851 105 A HA -0.172 4.148 4.320 0.000 0.000 0.216 105 A C 2.267 179.750 177.584 -0.168 0.000 1.195 105 A CA 2.043 53.971 52.037 -0.181 0.000 0.622 105 A CB -1.077 17.821 19.000 -0.169 0.000 0.831 105 A HN 0.359 nan 8.150 nan 0.000 0.444 106 V N -2.062 117.766 119.914 -0.145 0.000 2.594 106 V HA -0.146 3.974 4.120 0.000 0.000 0.253 106 V C 2.242 178.141 176.094 -0.325 0.000 1.069 106 V CA 2.095 64.340 62.300 -0.091 0.000 1.082 106 V CB -0.836 31.067 31.823 0.135 0.000 0.680 106 V HN 0.376 nan 8.190 nan 0.000 0.469 107 L N 0.398 121.212 121.223 -0.681 0.000 2.068 107 L HA -0.010 4.330 4.340 0.000 0.000 0.204 107 L C 2.662 179.221 176.870 -0.518 0.000 1.076 107 L CA 1.918 56.181 54.840 -0.961 0.000 0.753 107 L CB -0.779 40.577 42.059 -1.171 0.000 0.910 107 L HN 0.311 nan 8.230 nan 0.000 0.439 108 Q N -0.154 119.432 119.800 -0.356 0.000 2.135 108 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 108 Q C 1.861 177.769 176.000 -0.153 0.000 0.981 108 Q CA 1.906 57.583 55.803 -0.211 0.000 0.856 108 Q CB -0.128 28.515 28.738 -0.159 0.000 0.902 108 Q HN 0.627 nan 8.270 nan 0.000 0.425 109 R N 0.108 120.522 120.500 -0.143 0.000 2.334 109 R HA 0.043 4.383 4.340 0.000 0.000 0.216 109 R C -0.147 176.123 176.300 -0.050 0.000 0.905 109 R CA 0.609 56.663 56.100 -0.076 0.000 1.064 109 R CB 0.135 30.407 30.300 -0.047 0.000 1.046 109 R HN -0.078 nan 8.270 nan 0.000 0.508 110 D N 2.226 122.566 120.400 -0.100 0.000 2.708 110 D HA -0.213 4.427 4.640 0.000 0.000 0.236 110 D C -0.801 175.587 176.300 0.146 0.000 1.146 110 D CA 0.897 54.898 54.000 0.002 0.000 0.662 110 D CB -0.855 39.965 40.800 0.034 0.000 1.059 110 D HN 0.681 nan 8.370 nan 0.000 0.428 111 E N 0.865 121.154 120.200 0.147 0.000 2.029 111 E HA 0.028 4.378 4.350 0.000 0.000 0.276 111 E C 0.060 176.802 176.600 0.236 0.000 1.163 111 E CA -0.303 56.186 56.400 0.148 0.000 0.909 111 E CB 0.336 30.093 29.700 0.095 0.000 1.046 111 E HN 0.257 nan 8.360 nan 0.000 0.406 112 R N 3.321 123.911 120.500 0.150 0.000 4.138 112 R HA 0.101 4.441 4.340 0.000 0.000 0.206 112 R C -0.092 176.215 176.300 0.013 0.000 1.667 112 R CA -0.173 55.970 56.100 0.072 0.000 1.481 112 R CB 0.025 30.349 30.300 0.040 0.000 1.388 112 R HN 0.370 nan 8.270 nan 0.000 0.776 113 S N -1.020 114.700 115.700 0.034 0.000 2.681 113 S HA 0.170 4.640 4.470 0.000 0.000 0.299 113 S C 0.957 175.575 174.600 0.029 0.000 1.113 113 S CA -0.935 57.264 58.200 -0.002 0.000 1.013 113 S CB 2.233 65.411 63.200 -0.038 0.000 1.076 113 S HN 0.331 nan 8.310 nan 0.000 0.534 114 E N 1.196 121.396 120.200 -0.001 0.000 2.150 114 E HA -0.162 4.188 4.350 0.000 0.000 0.193 114 E C 2.099 178.759 176.600 0.099 0.000 0.985 114 E CA 1.660 58.090 56.400 0.050 0.000 0.814 114 E CB -0.218 29.475 29.700 -0.011 0.000 0.752 114 E HN 0.769 nan 8.360 nan 0.000 0.466 115 R N -0.098 120.413 120.500 0.018 0.000 2.115 115 R HA 0.102 4.442 4.340 0.000 0.000 0.226 115 R C 2.245 178.741 176.300 0.326 0.000 1.100 115 R CA 1.227 57.367 56.100 0.066 0.000 0.980 115 R CB -0.533 29.590 30.300 -0.296 0.000 0.875 115 R HN 0.125 nan 8.270 nan 0.000 0.445 116 A N 1.038 124.018 122.820 0.266 0.000 1.930 116 A HA -0.101 4.219 4.320 0.000 0.000 0.217 116 A C 1.958 179.712 177.584 0.283 0.000 1.175 116 A CA 0.914 53.172 52.037 0.369 0.000 0.627 116 A CB -0.651 18.544 19.000 0.324 0.000 0.815 116 A HN 0.470 nan 8.150 nan 0.000 0.443 117 F N 0.951 120.935 119.950 0.058 0.000 2.102 117 F HA -0.118 4.409 4.527 0.000 0.000 0.298 117 F C 2.070 177.907 175.800 0.062 0.000 1.105 117 F CA 2.028 60.033 58.000 0.008 0.000 1.239 117 F CB -0.160 38.831 39.000 -0.016 0.000 0.991 117 F HN 0.104 nan 8.300 nan 0.000 0.474 118 K N -0.148 120.252 120.400 0.000 0.000 2.211 118 K HA -0.136 4.184 4.320 0.000 0.000 0.203 118 K C 1.960 178.566 176.600 0.011 0.000 1.050 118 K CA 1.320 57.559 56.287 -0.080 0.000 0.945 118 K CB -0.483 31.833 32.500 -0.306 0.000 0.732 118 K HN 0.315 nan 8.250 nan 0.000 0.451 119 L N 1.467 122.734 121.223 0.074 0.000 2.109 119 L HA -0.129 4.211 4.340 0.000 0.000 0.207 119 L C 2.283 179.055 176.870 -0.165 0.000 1.086 119 L CA 1.962 56.781 54.840 -0.036 0.000 0.760 119 L CB -0.874 41.114 42.059 -0.119 0.000 0.910 119 L HN 0.218 nan 8.230 nan 0.000 0.437 120 T N -2.772 111.703 114.554 -0.131 0.000 2.881 120 T HA -0.255 4.095 4.350 0.000 0.000 0.270 120 T C 2.067 176.510 174.700 -0.429 0.000 1.068 120 T CA 1.364 63.303 62.100 -0.269 0.000 1.131 120 T CB -0.614 68.147 68.868 -0.178 0.000 0.871 120 T HN 0.470 nan 8.240 nan 0.000 0.479 121 R N 1.157 121.421 120.500 -0.393 0.000 2.096 121 R HA -0.126 4.214 4.340 0.000 0.000 0.235 121 R C 1.779 177.940 176.300 -0.231 0.000 1.127 121 R CA 1.836 57.707 56.100 -0.382 0.000 0.968 121 R CB -0.368 29.720 30.300 -0.355 0.000 0.861 121 R HN 0.329 nan 8.270 nan 0.000 0.440 122 D N 0.163 120.462 120.400 -0.168 0.000 2.123 122 D HA -0.063 4.577 4.640 0.000 0.000 0.200 122 D C 1.686 177.820 176.300 -0.277 0.000 0.976 122 D CA 1.428 55.351 54.000 -0.128 0.000 0.831 122 D CB -0.142 40.669 40.800 0.018 0.000 0.974 122 D HN 0.376 nan 8.370 nan 0.000 0.469 123 A N 0.431 122.969 122.820 -0.470 0.000 1.969 123 A HA -0.083 4.237 4.320 0.000 0.000 0.218 123 A C 2.322 179.639 177.584 -0.446 0.000 1.169 123 A CA 0.670 52.272 52.037 -0.725 0.000 0.635 123 A CB -0.541 17.750 19.000 -1.180 0.000 0.810 123 A HN 0.181 nan 8.150 nan 0.000 0.445 124 I N -0.893 119.406 120.570 -0.452 0.000 2.286 124 I HA -0.202 3.968 4.170 0.000 0.000 0.245 124 I C 2.518 178.539 176.117 -0.160 0.000 1.104 124 I CA 1.500 62.548 61.300 -0.420 0.000 1.397 124 I CB -0.178 37.393 38.000 -0.715 0.000 1.072 124 I HN 0.455 nan 8.210 nan 0.000 0.417 125 E N 0.875 120.997 120.200 -0.130 0.000 2.204 125 E HA -0.188 4.162 4.350 0.000 0.000 0.194 125 E C 2.274 178.875 176.600 0.003 0.000 0.989 125 E CA 0.846 57.221 56.400 -0.042 0.000 0.824 125 E CB 0.121 29.795 29.700 -0.044 0.000 0.756 125 E HN 0.469 nan 8.360 nan 0.000 0.477 126 L N 0.094 121.314 121.223 -0.005 0.000 2.179 126 L HA -0.026 4.314 4.340 0.000 0.000 0.208 126 L C 0.847 177.874 176.870 0.261 0.000 1.096 126 L CA 0.466 55.381 54.840 0.126 0.000 0.779 126 L CB 0.176 42.254 42.059 0.031 0.000 0.922 126 L HN 0.030 nan 8.230 nan 0.000 0.443 127 N N -0.771 118.040 118.700 0.186 0.000 2.793 127 N HA 0.219 4.959 4.740 0.000 0.000 0.251 127 N C 0.149 175.754 175.510 0.159 0.000 1.308 127 N CA 0.159 53.338 53.050 0.214 0.000 0.781 127 N CB 1.243 39.901 38.487 0.284 0.000 1.439 127 N HN 0.010 nan 8.380 nan 0.000 0.562 128 A N 1.969 124.899 122.820 0.183 0.000 2.172 128 A HA 0.165 4.485 4.320 0.000 0.000 0.216 128 A C 1.657 179.514 177.584 0.455 0.000 1.154 128 A CA 1.441 53.668 52.037 0.318 0.000 0.701 128 A CB -0.220 18.946 19.000 0.275 0.000 0.789 128 A HN 0.650 nan 8.150 nan 0.000 0.465 129 A N -0.501 122.500 122.820 0.302 0.000 2.275 129 A HA 0.121 4.441 4.320 0.000 0.000 0.212 129 A C 0.897 178.672 177.584 0.318 0.000 1.201 129 A CA -0.190 52.026 52.037 0.299 0.000 0.843 129 A CB -0.314 18.822 19.000 0.227 0.000 0.873 129 A HN 0.370 nan 8.150 nan 0.000 0.492 130 N N 0.991 119.843 118.700 0.254 0.000 2.448 130 N HA 0.090 4.830 4.740 0.000 0.000 0.250 130 N C 0.648 176.263 175.510 0.174 0.000 1.136 130 N CA -0.216 52.880 53.050 0.077 0.000 0.953 130 N CB 0.197 38.674 38.487 -0.017 0.000 1.251 130 N HN 0.535 nan 8.380 nan 0.000 0.502 131 Y N 1.714 122.194 120.300 0.299 0.000 2.421 131 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 131 Y C 1.773 177.875 175.900 0.336 0.000 1.136 131 Y CA 0.552 58.860 58.100 0.346 0.000 1.255 131 Y CB -0.654 37.928 38.460 0.203 0.000 0.991 131 Y HN 0.199 nan 8.280 nan 0.000 0.552 132 T N 0.452 114.841 114.554 -0.275 0.000 2.777 132 T HA -0.128 4.222 4.350 0.000 0.000 0.266 132 T C 2.037 176.856 174.700 0.199 0.000 1.040 132 T CA 1.668 63.766 62.100 -0.004 0.000 1.141 132 T CB -0.584 68.219 68.868 -0.109 0.000 0.868 132 T HN 0.281 nan 8.240 nan 0.000 0.444 133 V N -0.202 119.684 119.914 -0.047 0.000 2.307 133 V HA -0.153 3.967 4.120 0.000 0.000 0.245 133 V C 2.079 178.188 176.094 0.024 0.000 1.045 133 V CA 1.376 63.525 62.300 -0.252 0.000 1.024 133 V CB -0.758 30.616 31.823 -0.748 0.000 0.651 133 V HN 0.589 nan 8.190 nan 0.000 0.449 134 W N -0.199 121.152 121.300 0.086 0.000 2.321 134 W HA -0.242 4.418 4.660 0.000 0.000 0.306 134 W C 2.609 179.289 176.519 0.269 0.000 1.217 134 W CA 2.013 59.438 57.345 0.133 0.000 1.257 134 W CB -0.495 29.049 29.460 0.140 0.000 1.145 134 W HN 0.399 nan 8.180 nan 0.000 0.509 135 H N -1.525 117.834 119.070 0.483 0.000 2.293 135 H HA -0.275 4.281 4.556 0.000 0.000 0.300 135 H C 2.085 177.682 175.328 0.448 0.000 1.082 135 H CA 2.359 58.669 56.048 0.436 0.000 1.308 135 H CB -0.698 29.298 29.762 0.390 0.000 1.375 135 H HN 0.046 nan 8.280 nan 0.000 0.495 136 F N 1.541 121.785 119.950 0.491 0.000 2.161 136 F HA -0.132 4.395 4.527 0.000 0.000 0.300 136 F C 2.726 178.712 175.800 0.309 0.000 1.089 136 F CA 1.756 59.998 58.000 0.402 0.000 1.282 136 F CB -0.505 38.767 39.000 0.454 0.000 1.010 136 F HN 0.136 nan 8.300 nan 0.000 0.485 137 R N 0.088 120.735 120.500 0.246 0.000 2.096 137 R HA -0.123 4.217 4.340 0.000 0.000 0.235 137 R C 2.400 178.869 176.300 0.281 0.000 1.127 137 R CA 1.418 57.622 56.100 0.174 0.000 0.968 137 R CB -0.213 30.142 30.300 0.091 0.000 0.861 137 R HN 0.202 nan 8.270 nan 0.000 0.440 138 R N -0.270 120.426 120.500 0.327 0.000 2.148 138 R HA -0.030 4.310 4.340 0.000 0.000 0.223 138 R C 2.201 178.640 176.300 0.232 0.000 1.088 138 R CA 1.060 57.377 56.100 0.362 0.000 0.985 138 R CB -0.031 30.460 30.300 0.318 0.000 0.880 138 R HN 0.103 nan 8.270 nan 0.000 0.451 139 V N 1.545 121.519 119.914 0.101 0.000 2.261 139 V HA -0.252 3.868 4.120 0.000 0.000 0.246 139 V C 2.216 178.285 176.094 -0.041 0.000 1.047 139 V CA 1.740 64.070 62.300 0.049 0.000 1.015 139 V CB -0.357 31.552 31.823 0.143 0.000 0.642 139 V HN 0.296 nan 8.190 nan 0.000 0.446 140 L N -0.928 120.206 121.223 -0.148 0.000 2.201 140 L HA -0.130 4.210 4.340 0.000 0.000 0.212 140 L C 2.358 179.127 176.870 -0.168 0.000 1.105 140 L CA 1.087 55.820 54.840 -0.178 0.000 0.775 140 L CB -0.543 41.413 42.059 -0.172 0.000 0.913 140 L HN 0.297 nan 8.230 nan 0.000 0.440 141 L N -0.541 120.661 121.223 -0.034 0.000 2.083 141 L HA -0.163 4.177 4.340 0.000 0.000 0.209 141 L C 2.834 179.619 176.870 -0.143 0.000 1.083 141 L CA 0.964 55.769 54.840 -0.058 0.000 0.752 141 L CB -0.349 41.859 42.059 0.250 0.000 0.899 141 L HN 0.271 nan 8.230 nan 0.000 0.433 142 R N -1.025 119.388 120.500 -0.144 0.000 2.140 142 R HA 0.061 4.401 4.340 0.000 0.000 0.213 142 R C 2.389 178.584 176.300 -0.174 0.000 1.059 142 R CA 0.694 56.651 56.100 -0.239 0.000 1.000 142 R CB -0.667 29.461 30.300 -0.286 0.000 0.910 142 R HN 0.221 nan 8.270 nan 0.000 0.455 143 S N 1.702 117.323 115.700 -0.132 0.000 2.344 143 S HA -0.015 4.455 4.470 0.000 0.000 0.217 143 S C 1.939 176.459 174.600 -0.133 0.000 1.033 143 S CA 1.054 59.189 58.200 -0.109 0.000 1.017 143 S CB -0.262 62.888 63.200 -0.083 0.000 0.941 143 S HN 0.200 nan 8.310 nan 0.000 0.430 144 L N 1.423 122.539 121.223 -0.177 0.000 2.633 144 L HA 0.042 4.382 4.340 0.000 0.000 0.235 144 L C 0.056 176.811 176.870 -0.192 0.000 1.163 144 L CA 0.263 54.985 54.840 -0.196 0.000 0.859 144 L CB -0.747 41.139 42.059 -0.287 0.000 0.973 144 L HN 0.278 nan 8.230 nan 0.000 0.451 145 Q N 1.119 120.806 119.800 -0.187 0.000 2.454 145 Q HA -0.144 4.196 4.340 0.000 0.000 0.341 145 Q C -0.380 175.522 176.000 -0.164 0.000 1.437 145 Q CA 0.957 56.660 55.803 -0.166 0.000 0.935 145 Q CB -0.942 27.719 28.738 -0.129 0.000 1.164 145 Q HN 0.414 nan 8.270 nan 0.000 0.373 146 K N 1.058 121.337 120.400 -0.201 0.000 2.154 146 K HA 0.165 4.485 4.320 0.000 0.000 0.264 146 K C 0.350 176.904 176.600 -0.075 0.000 1.008 146 K CA -0.514 55.662 56.287 -0.185 0.000 0.937 146 K CB 0.646 32.962 32.500 -0.307 0.000 1.002 146 K HN 0.204 nan 8.250 nan 0.000 0.469 147 D N 2.955 123.336 120.400 -0.032 0.000 2.363 147 D HA -0.027 4.613 4.640 0.000 0.000 0.263 147 D C 0.903 177.231 176.300 0.046 0.000 1.258 147 D CA 0.056 54.059 54.000 0.005 0.000 0.907 147 D CB 0.564 41.373 40.800 0.015 0.000 1.107 147 D HN 0.357 nan 8.370 nan 0.000 0.495 148 L N 3.114 124.372 121.223 0.059 0.000 2.362 148 L HA -0.161 4.179 4.340 0.000 0.000 0.219 148 L C 2.208 179.132 176.870 0.089 0.000 1.134 148 L CA 0.529 55.437 54.840 0.113 0.000 0.807 148 L CB -0.208 41.947 42.059 0.161 0.000 0.927 148 L HN 0.399 nan 8.230 nan 0.000 0.447 149 Q N 0.090 119.924 119.800 0.057 0.000 2.187 149 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 149 Q C 2.059 178.082 176.000 0.038 0.000 0.957 149 Q CA 1.127 56.951 55.803 0.035 0.000 0.857 149 Q CB 0.180 28.931 28.738 0.021 0.000 0.929 149 Q HN 0.322 nan 8.270 nan 0.000 0.453 150 E N -0.010 120.224 120.200 0.055 0.000 2.152 150 E HA -0.166 4.184 4.350 0.000 0.000 0.192 150 E C 1.632 178.294 176.600 0.104 0.000 0.983 150 E CA 0.974 57.412 56.400 0.063 0.000 0.818 150 E CB -0.010 29.730 29.700 0.067 0.000 0.758 150 E HN 0.392 nan 8.360 nan 0.000 0.467 151 E N 0.434 120.721 120.200 0.144 0.000 2.204 151 E HA -0.076 4.274 4.350 0.000 0.000 0.194 151 E C 1.849 178.557 176.600 0.180 0.000 0.989 151 E CA 0.674 57.215 56.400 0.236 0.000 0.824 151 E CB -0.006 29.863 29.700 0.282 0.000 0.756 151 E HN 0.029 nan 8.360 nan 0.000 0.477 152 M N 0.399 120.038 119.600 0.065 0.000 2.254 152 M HA -0.059 4.421 4.480 0.000 0.000 0.265 152 M C 1.299 177.541 176.300 -0.096 0.000 1.066 152 M CA 0.911 56.184 55.300 -0.045 0.000 1.123 152 M CB -0.639 31.922 32.600 -0.064 0.000 1.388 152 M HN 0.131 nan 8.290 nan 0.000 0.425 153 N N -0.196 118.486 118.700 -0.029 0.000 2.142 153 N HA -0.171 4.569 4.740 0.000 0.000 0.186 153 N C 1.569 177.052 175.510 -0.046 0.000 1.023 153 N CA 1.048 54.070 53.050 -0.047 0.000 0.852 153 N CB -0.691 37.792 38.487 -0.007 0.000 0.998 153 N HN 0.368 nan 8.380 nan 0.000 0.424 154 Y N 1.298 121.544 120.300 -0.090 0.000 2.089 154 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 154 Y C 2.207 178.046 175.900 -0.101 0.000 1.139 154 Y CA 1.140 59.179 58.100 -0.101 0.000 1.123 154 Y CB -0.693 37.718 38.460 -0.082 0.000 0.980 154 Y HN -0.052 nan 8.280 nan 0.000 0.493 155 I N 0.087 120.475 120.570 -0.303 0.000 2.454 155 I HA -0.242 3.928 4.170 0.000 0.000 0.254 155 I C 2.151 177.966 176.117 -0.503 0.000 1.156 155 I CA 1.883 62.930 61.300 -0.421 0.000 1.433 155 I CB -0.717 37.187 38.000 -0.159 0.000 1.082 155 I HN 0.321 nan 8.210 nan 0.000 0.432 156 T N 0.327 114.596 114.554 -0.474 0.000 2.821 156 T HA -0.090 4.260 4.350 0.000 0.000 0.267 156 T C 1.949 176.504 174.700 -0.241 0.000 1.046 156 T CA 1.312 63.084 62.100 -0.546 0.000 1.139 156 T CB -0.365 68.237 68.868 -0.444 0.000 0.871 156 T HN 0.487 nan 8.240 nan 0.000 0.454 157 A N 1.117 123.795 122.820 -0.237 0.000 1.855 157 A HA 0.032 4.352 4.320 0.000 0.000 0.215 157 A C 2.256 179.723 177.584 -0.194 0.000 1.191 157 A CA 1.225 53.163 52.037 -0.165 0.000 0.613 157 A CB -0.787 18.122 19.000 -0.152 0.000 0.829 157 A HN 0.485 nan 8.150 nan 0.000 0.442 158 I N -0.355 120.012 120.570 -0.338 0.000 2.361 158 I HA -0.201 3.969 4.170 0.000 0.000 0.251 158 I C 2.042 178.028 176.117 -0.219 0.000 1.133 158 I CA 1.294 62.419 61.300 -0.293 0.000 1.413 158 I CB -0.051 37.691 38.000 -0.431 0.000 1.073 158 I HN 0.374 nan 8.210 nan 0.000 0.424 159 I N 0.321 120.727 120.570 -0.273 0.000 2.353 159 I HA -0.191 3.979 4.170 0.000 0.000 0.248 159 I C 2.283 178.341 176.117 -0.099 0.000 1.119 159 I CA 0.853 61.986 61.300 -0.279 0.000 1.417 159 I CB -0.504 37.219 38.000 -0.462 0.000 1.078 159 I HN 0.226 nan 8.210 nan 0.000 0.421 160 E N 0.926 121.109 120.200 -0.029 0.000 2.110 160 E HA -0.230 4.120 4.350 0.000 0.000 0.193 160 E C 1.975 178.565 176.600 -0.018 0.000 0.988 160 E CA 1.259 57.658 56.400 -0.001 0.000 0.804 160 E CB -0.119 29.594 29.700 0.022 0.000 0.745 160 E HN 0.599 nan 8.360 nan 0.000 0.458 161 E N 0.540 120.717 120.200 -0.039 0.000 2.072 161 E HA -0.116 4.234 4.350 0.000 0.000 0.190 161 E C 0.816 177.412 176.600 -0.007 0.000 0.982 161 E CA 0.702 57.087 56.400 -0.025 0.000 0.803 161 E CB 0.120 29.797 29.700 -0.039 0.000 0.755 161 E HN 0.263 nan 8.360 nan 0.000 0.453 162 Q N -0.262 119.529 119.800 -0.016 0.000 3.255 162 Q HA 0.216 4.556 4.340 0.000 0.000 0.231 162 Q C -2.518 173.497 176.000 0.025 0.000 0.935 162 Q CA -1.453 54.359 55.803 0.016 0.000 0.714 162 Q CB 1.310 30.063 28.738 0.025 0.000 1.345 162 Q HN -0.012 nan 8.270 nan 0.000 0.463 163 P HA -0.080 nan 4.420 nan 0.000 0.233 163 P C -0.185 177.352 177.300 0.395 0.000 1.167 163 P CA 0.561 63.810 63.100 0.248 0.000 0.770 163 P CB 0.337 32.182 31.700 0.242 0.000 0.837 164 K N 1.212 121.747 120.400 0.226 0.000 2.385 164 K HA 0.246 4.566 4.320 0.000 0.000 0.229 164 K C -0.007 176.641 176.600 0.080 0.000 1.089 164 K CA -0.243 56.182 56.287 0.231 0.000 1.060 164 K CB 0.095 32.700 32.500 0.174 0.000 1.698 164 K HN 0.018 nan 8.250 nan 0.000 0.469 165 N N 1.174 119.817 118.700 -0.095 0.000 2.452 165 N HA 0.078 4.818 4.740 0.000 0.000 0.277 165 N C -0.232 175.084 175.510 -0.324 0.000 1.078 165 N CA -0.327 52.656 53.050 -0.112 0.000 0.947 165 N CB 0.905 39.387 38.487 -0.007 0.000 1.655 165 N HN 0.140 nan 8.380 nan 0.000 0.490 166 Y N 2.026 122.174 120.300 -0.252 0.000 2.220 166 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 166 Y C 2.125 177.939 175.900 -0.143 0.000 1.129 166 Y CA 1.332 59.305 58.100 -0.211 0.000 1.161 166 Y CB 0.298 38.720 38.460 -0.063 0.000 0.997 166 Y HN 0.595 nan 8.280 nan 0.000 0.522 167 Q N -0.168 119.603 119.800 -0.048 0.000 2.084 167 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 167 Q C 2.515 178.075 176.000 -0.733 0.000 0.978 167 Q CA 2.043 57.611 55.803 -0.392 0.000 0.844 167 Q CB -0.782 27.598 28.738 -0.597 0.000 0.898 167 Q HN 0.542 nan 8.270 nan 0.000 0.426 168 V N -3.214 116.336 119.914 -0.606 0.000 2.358 168 V HA -0.172 3.948 4.120 0.000 0.000 0.246 168 V C 1.592 177.363 176.094 -0.538 0.000 1.047 168 V CA 1.474 63.366 62.300 -0.679 0.000 1.035 168 V CB -1.066 30.461 31.823 -0.493 0.000 0.658 168 V HN 0.352 nan 8.190 nan 0.000 0.452 169 W N 0.264 121.365 121.300 -0.332 0.000 2.418 169 W HA 0.031 4.691 4.660 0.000 0.000 0.292 169 W C 2.692 179.030 176.519 -0.301 0.000 1.213 169 W CA 1.401 58.557 57.345 -0.315 0.000 1.283 169 W CB -0.607 28.719 29.460 -0.225 0.000 1.119 169 W HN 0.434 nan 8.180 nan 0.000 0.542 170 H N -1.278 117.739 119.070 -0.089 0.000 2.353 170 H HA -0.225 4.331 4.556 0.000 0.000 0.300 170 H C 2.068 177.260 175.328 -0.226 0.000 1.090 170 H CA 2.481 58.438 56.048 -0.152 0.000 1.327 170 H CB -0.606 29.084 29.762 -0.119 0.000 1.383 170 H HN 0.201 nan 8.280 nan 0.000 0.508 171 H N 0.160 118.901 119.070 -0.549 0.000 2.353 171 H HA -0.069 4.487 4.556 0.000 0.000 0.300 171 H C 2.641 177.690 175.328 -0.465 0.000 1.090 171 H CA 1.997 57.716 56.048 -0.549 0.000 1.327 171 H CB -0.090 29.334 29.762 -0.564 0.000 1.383 171 H HN 0.278 nan 8.280 nan 0.000 0.508 172 R N 0.322 120.616 120.500 -0.343 0.000 2.091 172 R HA -0.166 4.174 4.340 0.000 0.000 0.238 172 R C 2.562 178.689 176.300 -0.288 0.000 1.136 172 R CA 1.754 57.647 56.100 -0.345 0.000 0.959 172 R CB -0.193 29.839 30.300 -0.447 0.000 0.856 172 R HN 0.353 nan 8.270 nan 0.000 0.437 173 R N 0.038 120.341 120.500 -0.330 0.000 2.096 173 R HA -0.088 4.252 4.340 0.000 0.000 0.235 173 R C 1.940 177.980 176.300 -0.435 0.000 1.127 173 R CA 1.589 57.452 56.100 -0.395 0.000 0.968 173 R CB -0.218 29.667 30.300 -0.692 0.000 0.861 173 R HN 0.139 nan 8.270 nan 0.000 0.440 174 V N 1.532 121.055 119.914 -0.651 0.000 2.343 174 V HA -0.236 3.884 4.120 0.000 0.000 0.247 174 V C 2.366 177.939 176.094 -0.869 0.000 1.051 174 V CA 1.676 63.476 62.300 -0.834 0.000 1.036 174 V CB -0.338 30.838 31.823 -1.077 0.000 0.654 174 V HN 0.350 nan 8.190 nan 0.000 0.451 175 L N -0.710 120.131 121.223 -0.637 0.000 2.056 175 L HA -0.119 4.221 4.340 0.000 0.000 0.207 175 L C 2.448 179.291 176.870 -0.046 0.000 1.078 175 L CA 1.024 55.677 54.840 -0.311 0.000 0.749 175 L CB -0.661 41.262 42.059 -0.226 0.000 0.901 175 L HN 0.191 nan 8.230 nan 0.000 0.433 176 V N -0.102 119.814 119.914 0.003 0.000 2.515 176 V HA -0.235 3.885 4.120 0.000 0.000 0.250 176 V C 2.340 178.617 176.094 0.304 0.000 1.058 176 V CA 1.608 64.010 62.300 0.170 0.000 1.064 176 V CB -0.407 31.611 31.823 0.324 0.000 0.675 176 V HN 0.452 nan 8.190 nan 0.000 0.461 177 E N -1.108 119.262 120.200 0.283 0.000 2.046 177 E HA -0.207 4.143 4.350 0.000 0.000 0.190 177 E C 2.142 178.945 176.600 0.338 0.000 0.982 177 E CA 1.414 58.017 56.400 0.339 0.000 0.800 177 E CB -0.181 29.648 29.700 0.215 0.000 0.756 177 E HN 0.616 nan 8.360 nan 0.000 0.449 178 W N 0.924 122.286 121.300 0.103 0.000 2.335 178 W HA -0.112 4.548 4.660 0.000 0.000 0.311 178 W C 1.965 178.520 176.519 0.061 0.000 1.213 178 W CA 0.847 58.227 57.345 0.059 0.000 1.274 178 W CB -0.766 28.702 29.460 0.013 0.000 1.148 178 W HN 0.096 nan 8.180 nan 0.000 0.498 179 L N 0.219 121.629 121.223 0.311 0.000 2.558 179 L HA 0.017 4.357 4.340 0.000 0.000 0.225 179 L C 1.168 178.137 176.870 0.164 0.000 1.128 179 L CA 0.417 55.368 54.840 0.184 0.000 0.868 179 L CB -0.629 41.507 42.059 0.128 0.000 1.006 179 L HN -0.087 nan 8.230 nan 0.000 0.454 180 K N 0.688 121.228 120.400 0.233 0.000 3.003 180 K HA -0.245 4.075 4.320 0.000 0.000 0.257 180 K C -0.236 176.469 176.600 0.175 0.000 0.958 180 K CA 0.775 57.236 56.287 0.289 0.000 0.707 180 K CB -1.345 31.294 32.500 0.232 0.000 1.279 180 K HN 0.230 nan 8.250 nan 0.000 0.479 181 D N 0.035 120.455 120.400 0.034 0.000 2.440 181 D HA 0.177 4.817 4.640 0.000 0.000 0.252 181 D C -1.843 174.282 176.300 -0.292 0.000 1.180 181 D CA -2.166 51.770 54.000 -0.107 0.000 0.894 181 D CB 1.299 42.078 40.800 -0.035 0.000 1.111 181 D HN -0.075 nan 8.370 nan 0.000 0.544 182 P HA 0.055 nan 4.420 nan 0.000 0.268 182 P C 0.870 177.964 177.300 -0.344 0.000 1.329 182 P CA 0.005 62.690 63.100 -0.693 0.000 0.899 182 P CB 0.343 31.176 31.700 -1.445 0.000 1.378 183 S N 0.268 115.832 115.700 -0.225 0.000 2.419 183 S HA -0.188 4.282 4.470 0.000 0.000 0.235 183 S C 1.833 176.380 174.600 -0.090 0.000 1.019 183 S CA 1.024 59.143 58.200 -0.134 0.000 0.982 183 S CB -0.908 62.237 63.200 -0.092 0.000 0.789 183 S HN 0.252 nan 8.310 nan 0.000 0.490 184 Q N 0.005 119.762 119.800 -0.073 0.000 2.408 184 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 184 Q C 1.727 177.747 176.000 0.034 0.000 0.919 184 Q CA 0.236 56.026 55.803 -0.021 0.000 0.932 184 Q CB 0.083 28.805 28.738 -0.026 0.000 1.058 184 Q HN 0.480 nan 8.270 nan 0.000 0.517 185 E N 1.480 121.687 120.200 0.013 0.000 2.021 185 E HA -0.194 4.156 4.350 0.000 0.000 0.200 185 E C 2.038 178.683 176.600 0.074 0.000 1.015 185 E CA 1.131 57.591 56.400 0.099 0.000 0.824 185 E CB -0.434 29.286 29.700 0.033 0.000 0.762 185 E HN 0.358 nan 8.360 nan 0.000 0.454 186 L N 0.708 121.899 121.223 -0.054 0.000 2.127 186 L HA -0.200 4.140 4.340 0.000 0.000 0.211 186 L C 2.651 179.430 176.870 -0.153 0.000 1.089 186 L CA 1.473 56.228 54.840 -0.142 0.000 0.757 186 L CB -0.426 41.518 42.059 -0.192 0.000 0.899 186 L HN 0.227 nan 8.230 nan 0.000 0.434 187 E N 0.096 120.254 120.200 -0.070 0.000 2.076 187 E HA -0.229 4.121 4.350 0.000 0.000 0.190 187 E C 2.169 178.765 176.600 -0.006 0.000 0.979 187 E CA 0.813 57.182 56.400 -0.052 0.000 0.807 187 E CB -0.079 29.611 29.700 -0.016 0.000 0.761 187 E HN 0.341 nan 8.360 nan 0.000 0.454 188 F N 1.689 121.611 119.950 -0.047 0.000 2.075 188 F HA -0.162 4.365 4.527 0.000 0.000 0.297 188 F C 1.907 177.712 175.800 0.009 0.000 1.113 188 F CA 1.585 59.572 58.000 -0.022 0.000 1.218 188 F CB -0.354 38.638 39.000 -0.013 0.000 0.984 188 F HN 0.003 nan 8.300 nan 0.000 0.472 189 I N 0.598 121.072 120.570 -0.160 0.000 2.208 189 I HA -0.341 3.829 4.170 0.000 0.000 0.245 189 I C 2.691 178.624 176.117 -0.306 0.000 1.097 189 I CA 1.373 62.547 61.300 -0.211 0.000 1.363 189 I CB -1.083 36.884 38.000 -0.055 0.000 1.051 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.176 122.839 122.820 -0.261 0.000 2.019 190 A HA -0.295 4.025 4.320 0.000 0.000 0.219 190 A C 1.962 179.466 177.584 -0.133 0.000 1.164 190 A CA 2.293 54.224 52.037 -0.177 0.000 0.644 190 A CB -0.670 18.217 19.000 -0.188 0.000 0.805 190 A HN 0.489 nan 8.150 nan 0.000 0.449 191 D N -0.548 119.731 120.400 -0.202 0.000 2.183 191 D HA -0.094 4.546 4.640 0.000 0.000 0.203 191 D C 1.706 177.880 176.300 -0.209 0.000 0.969 191 D CA 0.919 54.814 54.000 -0.175 0.000 0.842 191 D CB -0.050 40.650 40.800 -0.167 0.000 0.957 191 D HN 0.306 nan 8.370 nan 0.000 0.484 192 I N 0.489 120.862 120.570 -0.328 0.000 2.353 192 I HA -0.151 4.019 4.170 0.000 0.000 0.248 192 I C 2.202 178.229 176.117 -0.149 0.000 1.119 192 I CA 0.774 61.936 61.300 -0.230 0.000 1.417 192 I CB -0.926 36.954 38.000 -0.199 0.000 1.078 192 I HN 0.210 nan 8.210 nan 0.000 0.421 193 L N 0.568 121.674 121.223 -0.194 0.000 2.362 193 L HA -0.136 4.204 4.340 0.000 0.000 0.219 193 L C 2.235 179.068 176.870 -0.062 0.000 1.134 193 L CA 0.735 55.474 54.840 -0.168 0.000 0.807 193 L CB -0.639 41.259 42.059 -0.269 0.000 0.927 193 L HN 0.390 nan 8.230 nan 0.000 0.447 194 N N 0.053 118.720 118.700 -0.054 0.000 2.409 194 N HA -0.142 4.598 4.740 0.000 0.000 0.179 194 N C 1.635 177.134 175.510 -0.019 0.000 1.032 194 N CA 0.786 53.822 53.050 -0.023 0.000 0.898 194 N CB 0.317 38.791 38.487 -0.022 0.000 0.971 194 N HN 0.525 nan 8.380 nan 0.000 0.441 195 Q N -0.743 119.039 119.800 -0.029 0.000 2.259 195 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 195 Q C -0.423 175.579 176.000 0.004 0.000 0.938 195 Q CA 0.598 56.393 55.803 -0.012 0.000 0.872 195 Q CB 0.586 29.313 28.738 -0.019 0.000 0.971 195 Q HN 0.112 nan 8.270 nan 0.000 0.494 196 D N -0.960 119.442 120.400 0.003 0.000 2.323 196 D HA 0.247 4.887 4.640 0.000 0.000 0.242 196 D C -0.443 175.879 176.300 0.036 0.000 1.347 196 D CA -0.242 53.776 54.000 0.030 0.000 0.988 196 D CB 1.069 41.895 40.800 0.042 0.000 1.314 196 D HN 0.072 nan 8.370 nan 0.000 0.564 197 A N 3.476 126.338 122.820 0.069 0.000 2.259 197 A HA -0.061 4.259 4.320 0.000 0.000 0.212 197 A C 1.302 179.092 177.584 0.344 0.000 1.178 197 A CA 0.912 53.035 52.037 0.142 0.000 0.734 197 A CB -0.010 19.067 19.000 0.127 0.000 0.774 197 A HN 0.470 nan 8.150 nan 0.000 0.481 198 K N -0.283 120.273 120.400 0.260 0.000 2.501 198 K HA 0.091 4.411 4.320 0.000 0.000 0.204 198 K C 0.053 176.824 176.600 0.286 0.000 1.067 198 K CA -0.429 56.061 56.287 0.339 0.000 1.060 198 K CB 0.297 32.907 32.500 0.182 0.000 0.873 198 K HN 0.322 nan 8.250 nan 0.000 0.540 199 N N 1.401 120.192 118.700 0.153 0.000 2.374 199 N HA -0.132 4.608 4.740 0.000 0.000 0.269 199 N C 0.507 176.042 175.510 0.043 0.000 1.310 199 N CA 0.539 53.623 53.050 0.057 0.000 0.877 199 N CB 0.314 38.791 38.487 -0.016 0.000 1.096 199 N HN 0.187 nan 8.380 nan 0.000 0.484 200 Y N 4.808 125.013 120.300 -0.158 0.000 2.181 200 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 200 Y C 2.112 177.775 175.900 -0.395 0.000 1.146 200 Y CA 1.730 59.681 58.100 -0.248 0.000 1.164 200 Y CB 0.033 38.260 38.460 -0.388 0.000 0.982 200 Y HN 0.710 nan 8.280 nan 0.000 0.515 201 H N -1.222 117.692 119.070 -0.260 0.000 2.389 201 H HA -0.065 4.491 4.556 0.000 0.000 0.299 201 H C 2.349 177.018 175.328 -1.097 0.000 1.081 201 H CA 1.142 56.778 56.048 -0.687 0.000 1.345 201 H CB -0.798 28.344 29.762 -1.033 0.000 1.393 201 H HN 0.476 nan 8.280 nan 0.000 0.520 202 A N 0.861 123.092 122.820 -0.981 0.000 1.902 202 A HA -0.174 4.146 4.320 0.000 0.000 0.217 202 A C 2.262 179.501 177.584 -0.576 0.000 1.181 202 A CA 1.300 52.743 52.037 -0.989 0.000 0.623 202 A CB -1.156 17.483 19.000 -0.601 0.000 0.818 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.465 120.616 121.300 -0.366 0.000 2.402 203 W HA -0.082 4.578 4.660 0.000 0.000 0.286 203 W C 2.625 178.949 176.519 -0.326 0.000 1.221 203 W CA 1.207 58.371 57.345 -0.302 0.000 1.257 203 W CB -0.014 29.239 29.460 -0.345 0.000 1.120 203 W HN 0.510 nan 8.180 nan 0.000 0.551 204 Q N -0.500 119.206 119.800 -0.158 0.000 2.083 204 Q HA -0.272 4.068 4.340 0.000 0.000 0.198 204 Q C 2.101 178.112 176.000 0.018 0.000 0.969 204 Q CA 1.857 57.590 55.803 -0.117 0.000 0.838 204 Q CB -0.333 28.345 28.738 -0.099 0.000 0.900 204 Q HN 0.325 nan 8.270 nan 0.000 0.436 205 H N 0.255 119.253 119.070 -0.120 0.000 2.353 205 H HA -0.042 4.514 4.556 0.000 0.000 0.300 205 H C 2.046 177.486 175.328 0.187 0.000 1.090 205 H CA 1.977 58.075 56.048 0.084 0.000 1.327 205 H CB 0.103 29.908 29.762 0.072 0.000 1.383 205 H HN 0.134 nan 8.280 nan 0.000 0.508 206 R N 0.030 120.531 120.500 0.001 0.000 2.081 206 R HA -0.135 4.205 4.340 0.000 0.000 0.235 206 R C 2.309 178.594 176.300 -0.026 0.000 1.131 206 R CA 1.846 57.923 56.100 -0.039 0.000 0.960 206 R CB 0.015 30.286 30.300 -0.048 0.000 0.856 206 R HN 0.516 nan 8.270 nan 0.000 0.436 207 Q N -1.132 118.640 119.800 -0.046 0.000 2.124 207 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 207 Q C 1.714 177.743 176.000 0.048 0.000 0.977 207 Q CA 1.623 57.328 55.803 -0.164 0.000 0.850 207 Q CB -0.220 28.156 28.738 -0.602 0.000 0.901 207 Q HN 0.481 nan 8.270 nan 0.000 0.429 208 W N 0.912 122.164 121.300 -0.080 0.000 2.379 208 W HA -0.190 4.470 4.660 0.000 0.000 0.307 208 W C 1.859 178.367 176.519 -0.018 0.000 1.200 208 W CA 1.309 58.642 57.345 -0.020 0.000 1.297 208 W CB -0.366 29.087 29.460 -0.011 0.000 1.140 208 W HN -0.190 nan 8.180 nan 0.000 0.507 209 V N 1.619 121.392 119.914 -0.236 0.000 2.287 209 V HA -0.355 3.765 4.120 0.000 0.000 0.248 209 V C 2.301 178.218 176.094 -0.296 0.000 1.053 209 V CA 2.282 64.356 62.300 -0.376 0.000 1.027 209 V CB -1.057 30.628 31.823 -0.230 0.000 0.646 209 V HN 0.250 nan 8.190 nan 0.000 0.447 210 I N -0.387 119.997 120.570 -0.311 0.000 2.163 210 I HA -0.334 3.836 4.170 0.000 0.000 0.243 210 I C 2.661 178.333 176.117 -0.742 0.000 1.085 210 I CA 2.087 63.055 61.300 -0.552 0.000 1.347 210 I CB -0.348 37.304 38.000 -0.579 0.000 1.044 210 I HN 0.378 nan 8.210 nan 0.000 0.408 211 Q N 0.639 120.199 119.800 -0.401 0.000 2.049 211 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 211 Q C 2.213 178.101 176.000 -0.187 0.000 0.971 211 Q CA 1.262 57.003 55.803 -0.103 0.000 0.833 211 Q CB 0.155 29.019 28.738 0.209 0.000 0.896 211 Q HN 0.303 nan 8.270 nan 0.000 0.434 212 E N -0.258 119.687 120.200 -0.424 0.000 2.051 212 E HA -0.157 4.193 4.350 0.000 0.000 0.192 212 E C 1.356 177.529 176.600 -0.713 0.000 0.991 212 E CA 1.142 57.149 56.400 -0.656 0.000 0.799 212 E CB -0.059 28.922 29.700 -1.197 0.000 0.748 212 E HN 0.405 nan 8.360 nan 0.000 0.449 213 F N -0.325 119.398 119.950 -0.378 0.000 2.695 213 F HA 0.251 4.778 4.527 0.000 0.000 0.303 213 F C 0.412 176.088 175.800 -0.207 0.000 1.091 213 F CA -0.287 57.556 58.000 -0.260 0.000 1.300 213 F CB 0.230 39.066 39.000 -0.274 0.000 1.071 213 F HN -0.230 nan 8.300 nan 0.000 0.578 214 R N 0.838 121.258 120.500 -0.133 0.000 3.267 214 R HA -0.167 4.173 4.340 0.000 0.000 0.254 214 R C -0.844 175.348 176.300 -0.180 0.000 0.993 214 R CA 0.227 56.272 56.100 -0.092 0.000 0.670 214 R CB -2.179 28.184 30.300 0.105 0.000 1.125 214 R HN 0.316 nan 8.270 nan 0.000 0.434 215 L N -0.449 120.526 121.223 -0.412 0.000 2.923 215 L HA 0.180 4.520 4.340 0.000 0.000 0.231 215 L C 0.893 177.580 176.870 -0.306 0.000 1.300 215 L CA -0.310 54.372 54.840 -0.263 0.000 1.184 215 L CB -0.120 41.812 42.059 -0.212 0.000 1.511 215 L HN 0.355 nan 8.230 nan 0.000 0.448 216 W N -0.552 120.740 121.300 -0.013 0.000 2.576 216 W HA -0.025 4.635 4.660 0.000 0.000 0.270 216 W C 1.812 178.319 176.519 -0.020 0.000 1.255 216 W CA -0.112 57.219 57.345 -0.022 0.000 1.314 216 W CB 0.035 29.459 29.460 -0.059 0.000 1.101 216 W HN 0.343 nan 8.180 nan 0.000 0.595 217 D N 0.467 120.973 120.400 0.175 0.000 2.172 217 D HA -0.208 4.432 4.640 0.000 0.000 0.196 217 D C 0.830 177.171 176.300 0.068 0.000 0.999 217 D CA 1.517 55.577 54.000 0.100 0.000 0.856 217 D CB -0.586 40.252 40.800 0.062 0.000 0.934 217 D HN 0.362 nan 8.370 nan 0.000 0.453 218 N N -0.801 117.932 118.700 0.055 0.000 2.177 218 N HA 0.037 4.777 4.740 0.000 0.000 0.218 218 N C 1.027 176.587 175.510 0.084 0.000 1.182 218 N CA -0.106 52.973 53.050 0.049 0.000 0.882 218 N CB 0.766 39.266 38.487 0.020 0.000 1.052 218 N HN -0.075 nan 8.380 nan 0.000 0.519 219 E N 1.017 121.284 120.200 0.112 0.000 2.072 219 E HA -0.040 4.310 4.350 0.000 0.000 0.191 219 E C 1.540 178.251 176.600 0.184 0.000 0.985 219 E CA 0.702 57.209 56.400 0.177 0.000 0.801 219 E CB -0.066 29.758 29.700 0.206 0.000 0.750 219 E HN 0.218 nan 8.360 nan 0.000 0.452 220 L N 0.892 122.184 121.223 0.114 0.000 2.131 220 L HA -0.125 4.215 4.340 0.000 0.000 0.210 220 L C 2.282 179.154 176.870 0.004 0.000 1.092 220 L CA 1.855 56.717 54.840 0.036 0.000 0.759 220 L CB -0.551 41.500 42.059 -0.012 0.000 0.903 220 L HN 0.269 nan 8.230 nan 0.000 0.435 221 Q N -2.039 117.786 119.800 0.041 0.000 2.083 221 Q HA -0.266 4.074 4.340 0.000 0.000 0.198 221 Q C 2.238 178.279 176.000 0.069 0.000 0.969 221 Q CA 1.636 57.457 55.803 0.029 0.000 0.838 221 Q CB -0.352 28.410 28.738 0.041 0.000 0.900 221 Q HN 0.604 nan 8.270 nan 0.000 0.436 222 Y N 0.452 120.749 120.300 -0.005 0.000 2.224 222 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 222 Y C 1.960 177.868 175.900 0.013 0.000 1.146 222 Y CA 1.311 59.418 58.100 0.011 0.000 1.182 222 Y CB -0.324 38.157 38.460 0.035 0.000 0.983 222 Y HN -0.057 nan 8.280 nan 0.000 0.524 223 V N 0.626 120.541 119.914 0.001 0.000 2.287 223 V HA -0.316 3.804 4.120 0.000 0.000 0.248 223 V C 2.079 178.029 176.094 -0.239 0.000 1.053 223 V CA 2.330 64.544 62.300 -0.142 0.000 1.027 223 V CB -0.641 31.122 31.823 -0.101 0.000 0.646 223 V HN 0.398 nan 8.190 nan 0.000 0.447 224 D N -0.735 119.549 120.400 -0.193 0.000 2.149 224 D HA -0.222 4.418 4.640 0.000 0.000 0.198 224 D C 2.123 178.330 176.300 -0.155 0.000 0.990 224 D CA 1.539 55.423 54.000 -0.192 0.000 0.839 224 D CB -0.208 40.500 40.800 -0.153 0.000 0.948 224 D HN 0.588 nan 8.370 nan 0.000 0.460 225 Q N 0.370 120.080 119.800 -0.150 0.000 2.020 225 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 225 Q C 2.374 178.261 176.000 -0.188 0.000 0.982 225 Q CA 0.994 56.712 55.803 -0.142 0.000 0.838 225 Q CB -0.130 28.535 28.738 -0.122 0.000 0.899 225 Q HN 0.272 nan 8.270 nan 0.000 0.423 226 L N 0.536 121.581 121.223 -0.297 0.000 2.141 226 L HA -0.158 4.182 4.340 0.000 0.000 0.209 226 L C 2.463 179.222 176.870 -0.184 0.000 1.094 226 L CA 0.613 55.305 54.840 -0.247 0.000 0.763 226 L CB -0.371 41.515 42.059 -0.288 0.000 0.908 226 L HN 0.365 nan 8.230 nan 0.000 0.437 227 L N -0.329 120.756 121.223 -0.229 0.000 2.201 227 L HA -0.189 4.151 4.340 0.000 0.000 0.212 227 L C 2.565 179.361 176.870 -0.122 0.000 1.105 227 L CA 1.159 55.858 54.840 -0.236 0.000 0.775 227 L CB -0.279 41.571 42.059 -0.349 0.000 0.913 227 L HN 0.250 nan 8.230 nan 0.000 0.440 228 K N -0.086 120.256 120.400 -0.098 0.000 2.103 228 K HA -0.143 4.177 4.320 0.000 0.000 0.204 228 K C 1.940 178.512 176.600 -0.046 0.000 1.052 228 K CA 1.095 57.349 56.287 -0.055 0.000 0.945 228 K CB 0.064 32.536 32.500 -0.047 0.000 0.722 228 K HN 0.326 nan 8.250 nan 0.000 0.443 229 E N 0.219 120.384 120.200 -0.058 0.000 2.072 229 E HA -0.133 4.217 4.350 0.000 0.000 0.191 229 E C 0.117 176.704 176.600 -0.022 0.000 0.985 229 E CA 0.838 57.215 56.400 -0.038 0.000 0.801 229 E CB 0.215 29.888 29.700 -0.045 0.000 0.750 229 E HN 0.080 nan 8.360 nan 0.000 0.452 230 D N -0.542 119.841 120.400 -0.028 0.000 2.351 230 D HA -0.008 4.632 4.640 0.000 0.000 0.235 230 D C -0.047 176.257 176.300 0.006 0.000 1.331 230 D CA -0.164 53.837 54.000 0.001 0.000 0.959 230 D CB 1.360 42.169 40.800 0.016 0.000 1.432 230 D HN -0.088 nan 8.370 nan 0.000 0.544 231 V N 4.513 124.444 119.914 0.028 0.000 3.186 231 V HA -0.063 4.057 4.120 0.000 0.000 0.270 231 V C 1.485 177.740 176.094 0.269 0.000 1.149 231 V CA 1.574 63.930 62.300 0.094 0.000 1.160 231 V CB -0.336 31.539 31.823 0.088 0.000 0.758 231 V HN 0.391 nan 8.190 nan 0.000 0.516 232 R N 0.354 120.954 120.500 0.167 0.000 2.334 232 R HA 0.162 4.502 4.340 0.000 0.000 0.216 232 R C 0.683 177.083 176.300 0.167 0.000 0.905 232 R CA -0.143 56.058 56.100 0.169 0.000 1.064 232 R CB -0.161 30.194 30.300 0.091 0.000 1.046 232 R HN 0.352 nan 8.270 nan 0.000 0.508 233 N N 1.812 120.597 118.700 0.142 0.000 2.421 233 N HA -0.059 4.681 4.740 0.000 0.000 0.260 233 N C 0.380 175.969 175.510 0.132 0.000 1.173 233 N CA 0.200 53.302 53.050 0.087 0.000 0.960 233 N CB 0.533 39.035 38.487 0.025 0.000 1.273 233 N HN 0.041 nan 8.380 nan 0.000 0.497 234 N N 1.739 120.514 118.700 0.125 0.000 2.289 234 N HA -0.087 4.653 4.740 0.000 0.000 0.184 234 N C 1.066 176.562 175.510 -0.024 0.000 1.016 234 N CA 1.128 54.253 53.050 0.125 0.000 0.872 234 N CB 0.266 38.784 38.487 0.052 0.000 0.973 234 N HN 0.354 nan 8.380 nan 0.000 0.433 235 S N -1.099 114.486 115.700 -0.190 0.000 2.383 235 S HA -0.043 4.427 4.470 0.000 0.000 0.227 235 S C 1.879 175.991 174.600 -0.814 0.000 1.026 235 S CA 0.829 58.684 58.200 -0.576 0.000 0.981 235 S CB -0.100 62.635 63.200 -0.775 0.000 0.818 235 S HN 0.188 nan 8.310 nan 0.000 0.472 236 V N -0.281 119.309 119.914 -0.540 0.000 2.453 236 V HA -0.099 4.021 4.120 0.000 0.000 0.247 236 V C 1.775 177.641 176.094 -0.380 0.000 1.048 236 V CA 1.146 63.138 62.300 -0.514 0.000 1.049 236 V CB -0.715 30.900 31.823 -0.347 0.000 0.672 236 V HN 0.573 nan 8.190 nan 0.000 0.457 237 W N 0.553 121.705 121.300 -0.248 0.000 2.388 237 W HA -0.133 4.527 4.660 0.000 0.000 0.294 237 W C 2.518 178.976 176.519 -0.101 0.000 1.212 237 W CA 1.570 58.784 57.345 -0.218 0.000 1.271 237 W CB -0.413 28.944 29.460 -0.172 0.000 1.126 237 W HN 0.294 nan 8.180 nan 0.000 0.535 238 N N 0.263 119.005 118.700 0.068 0.000 2.188 238 N HA -0.237 4.503 4.740 0.000 0.000 0.184 238 N C 1.703 177.262 175.510 0.080 0.000 1.018 238 N CA 1.673 54.758 53.050 0.058 0.000 0.858 238 N CB -0.324 38.105 38.487 -0.097 0.000 0.989 238 N HN 0.027 nan 8.380 nan 0.000 0.426 239 Q N 0.621 120.349 119.800 -0.120 0.000 2.167 239 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 239 Q C 2.073 178.191 176.000 0.195 0.000 0.970 239 Q CA 1.262 57.073 55.803 0.013 0.000 0.855 239 Q CB -0.201 28.431 28.738 -0.177 0.000 0.911 239 Q HN 0.354 nan 8.270 nan 0.000 0.438 240 R N -1.060 119.492 120.500 0.086 0.000 2.091 240 R HA -0.209 4.131 4.340 0.000 0.000 0.238 240 R C 2.329 178.819 176.300 0.317 0.000 1.136 240 R CA 1.683 57.840 56.100 0.094 0.000 0.959 240 R CB -0.428 29.798 30.300 -0.123 0.000 0.856 240 R HN 0.487 nan 8.270 nan 0.000 0.437 241 H N -0.547 118.767 119.070 0.406 0.000 2.389 241 H HA -0.154 4.403 4.556 0.000 0.000 0.299 241 H C 1.804 177.370 175.328 0.396 0.000 1.081 241 H CA 1.759 58.122 56.048 0.526 0.000 1.345 241 H CB -0.163 29.889 29.762 0.485 0.000 1.393 241 H HN 0.246 nan 8.280 nan 0.000 0.520 242 F N 1.237 121.390 119.950 0.338 0.000 2.095 242 F HA -0.207 4.320 4.527 0.000 0.000 0.298 242 F C 2.350 178.283 175.800 0.222 0.000 1.104 242 F CA 1.501 59.666 58.000 0.275 0.000 1.232 242 F CB -0.764 38.391 39.000 0.258 0.000 0.987 242 F HN -0.061 nan 8.300 nan 0.000 0.475 243 V N 1.069 121.114 119.914 0.219 0.000 2.261 243 V HA -0.320 3.800 4.120 0.000 0.000 0.246 243 V C 2.499 178.474 176.094 -0.198 0.000 1.047 243 V CA 2.303 64.652 62.300 0.083 0.000 1.015 243 V CB -0.721 31.229 31.823 0.211 0.000 0.642 243 V HN 0.387 nan 8.190 nan 0.000 0.446 244 I N 1.203 121.674 120.570 -0.164 0.000 2.226 244 I HA -0.222 3.948 4.170 0.000 0.000 0.245 244 I C 2.637 178.464 176.117 -0.484 0.000 1.100 244 I CA 1.875 62.949 61.300 -0.376 0.000 1.374 244 I CB -0.519 37.175 38.000 -0.510 0.000 1.057 244 I HN 0.489 nan 8.210 nan 0.000 0.413 245 S N 0.317 115.803 115.700 -0.357 0.000 2.447 245 S HA -0.107 4.364 4.470 0.000 0.000 0.233 245 S C 1.379 175.777 174.600 -0.337 0.000 1.006 245 S CA 1.200 59.239 58.200 -0.268 0.000 0.957 245 S CB -0.611 62.512 63.200 -0.128 0.000 0.773 245 S HN 0.470 nan 8.310 nan 0.000 0.507 246 N N 0.890 119.269 118.700 -0.536 0.000 2.280 246 N HA 0.159 4.899 4.740 0.000 0.000 0.192 246 N C 1.204 176.154 175.510 -0.933 0.000 1.109 246 N CA 0.798 53.382 53.050 -0.775 0.000 0.855 246 N CB 0.679 38.466 38.487 -1.167 0.000 0.974 246 N HN 0.738 nan 8.380 nan 0.000 0.482 247 T N -4.113 110.022 114.554 -0.699 0.000 3.479 247 T HA 0.025 4.375 4.350 0.000 0.000 0.197 247 T C 1.996 176.475 174.700 -0.368 0.000 0.912 247 T CA 0.738 62.497 62.100 -0.569 0.000 1.281 247 T CB -0.820 67.765 68.868 -0.472 0.000 1.588 247 T HN 0.034 nan 8.240 nan 0.000 0.389 248 T N -0.548 113.811 114.554 -0.324 0.000 2.894 248 T HA 0.473 4.823 4.350 0.000 0.000 0.258 248 T C 1.464 176.009 174.700 -0.258 0.000 1.043 248 T CA 0.855 62.801 62.100 -0.256 0.000 1.141 248 T CB -1.096 67.632 68.868 -0.234 0.000 0.873 248 T HN 1.656 nan 8.240 nan 0.000 0.449 249 G N 0.234 108.824 108.800 -0.350 0.000 2.712 249 G HA2 -0.112 3.848 3.960 0.000 0.000 0.683 249 G HA3 -0.112 3.848 3.960 0.000 0.000 0.683 249 G C -0.368 174.313 174.900 -0.365 0.000 1.320 249 G CA -0.295 44.632 45.100 -0.289 0.000 0.847 249 G HN 0.353 nan 8.290 nan 0.000 0.553 250 Y N 0.178 120.422 120.300 -0.094 0.000 2.524 250 Y HA 0.381 4.931 4.550 0.000 0.000 0.266 250 Y C 2.514 178.401 175.900 -0.022 0.000 1.180 250 Y CA 0.782 58.846 58.100 -0.060 0.000 1.244 250 Y CB 1.043 39.464 38.460 -0.064 0.000 1.125 250 Y HN 0.407 nan 8.280 nan 0.000 0.524 251 S N -0.939 114.809 115.700 0.079 0.000 2.486 251 S HA -0.078 4.392 4.470 0.000 0.000 0.220 251 S C 0.516 175.138 174.600 0.037 0.000 1.011 251 S CA 0.097 58.336 58.200 0.065 0.000 0.921 251 S CB -0.029 63.195 63.200 0.040 0.000 0.785 251 S HN 0.368 nan 8.310 nan 0.000 0.517 252 D N 1.994 122.394 120.400 -0.001 0.000 2.349 252 D HA 0.056 4.696 4.640 0.000 0.000 0.266 252 D C 0.957 177.265 176.300 0.013 0.000 1.293 252 D CA 0.061 54.052 54.000 -0.014 0.000 0.926 252 D CB 0.411 41.176 40.800 -0.057 0.000 1.090 252 D HN 0.158 nan 8.370 nan 0.000 0.502 253 R N 2.875 123.393 120.500 0.030 0.000 2.139 253 R HA -0.185 4.155 4.340 0.000 0.000 0.243 253 R C 1.952 178.276 176.300 0.039 0.000 1.145 253 R CA 1.587 57.718 56.100 0.050 0.000 0.976 253 R CB -0.054 30.277 30.300 0.052 0.000 0.866 253 R HN 0.494 nan 8.270 nan 0.000 0.449 254 A N 0.444 123.274 122.820 0.017 0.000 1.929 254 A HA -0.071 4.249 4.320 0.000 0.000 0.216 254 A C 2.319 179.907 177.584 0.007 0.000 1.176 254 A CA 1.078 53.122 52.037 0.011 0.000 0.628 254 A CB -0.287 18.711 19.000 -0.003 0.000 0.816 254 A HN 0.101 nan 8.150 nan 0.000 0.444 255 V N -0.173 119.733 119.914 -0.012 0.000 2.270 255 V HA -0.219 3.901 4.120 0.000 0.000 0.245 255 V C 2.465 178.577 176.094 0.029 0.000 1.043 255 V CA 1.872 64.152 62.300 -0.033 0.000 1.014 255 V CB -0.874 30.880 31.823 -0.115 0.000 0.645 255 V HN 0.569 nan 8.190 nan 0.000 0.447 256 L N 0.691 121.953 121.223 0.066 0.000 2.043 256 L HA -0.217 4.123 4.340 0.000 0.000 0.212 256 L C 2.453 179.373 176.870 0.082 0.000 1.075 256 L CA 2.600 57.514 54.840 0.122 0.000 0.752 256 L CB -0.778 41.348 42.059 0.112 0.000 0.891 256 L HN 0.499 nan 8.230 nan 0.000 0.432 257 E N -0.227 120.009 120.200 0.061 0.000 2.051 257 E HA -0.269 4.081 4.350 0.000 0.000 0.192 257 E C 2.472 179.111 176.600 0.064 0.000 0.991 257 E CA 1.640 58.070 56.400 0.051 0.000 0.799 257 E CB -0.413 29.314 29.700 0.045 0.000 0.748 257 E HN 0.455 nan 8.360 nan 0.000 0.449 258 R N 0.072 120.610 120.500 0.063 0.000 2.091 258 R HA -0.166 4.174 4.340 0.000 0.000 0.238 258 R C 1.847 178.230 176.300 0.138 0.000 1.136 258 R CA 1.693 57.837 56.100 0.073 0.000 0.959 258 R CB -0.143 30.176 30.300 0.031 0.000 0.856 258 R HN 0.179 nan 8.270 nan 0.000 0.437 259 E N 0.080 120.381 120.200 0.167 0.000 2.107 259 E HA -0.101 4.249 4.350 0.000 0.000 0.191 259 E C 2.090 178.878 176.600 0.313 0.000 0.982 259 E CA 1.025 57.606 56.400 0.303 0.000 0.809 259 E CB -0.109 29.824 29.700 0.389 0.000 0.756 259 E HN 0.209 nan 8.360 nan 0.000 0.459 260 V N 1.095 121.105 119.914 0.160 0.000 2.379 260 V HA -0.221 3.899 4.120 0.000 0.000 0.245 260 V C 2.480 178.604 176.094 0.049 0.000 1.044 260 V CA 1.556 63.894 62.300 0.063 0.000 1.036 260 V CB -0.384 31.421 31.823 -0.030 0.000 0.664 260 V HN 0.161 nan 8.190 nan 0.000 0.453 261 Q N -0.534 119.309 119.800 0.072 0.000 2.050 261 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 261 Q C 2.088 178.130 176.000 0.070 0.000 0.980 261 Q CA 2.130 57.962 55.803 0.050 0.000 0.840 261 Q CB -0.605 28.169 28.738 0.060 0.000 0.898 261 Q HN 0.736 nan 8.270 nan 0.000 0.424 262 Y N 0.220 120.542 120.300 0.036 0.000 2.128 262 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 262 Y C 2.065 178.005 175.900 0.068 0.000 1.154 262 Y CA 2.295 60.422 58.100 0.045 0.000 1.149 262 Y CB -0.628 37.869 38.460 0.063 0.000 0.976 262 Y HN 0.125 nan 8.280 nan 0.000 0.505 263 T N 1.392 115.992 114.554 0.077 0.000 2.746 263 T HA -0.182 4.168 4.350 0.000 0.000 0.267 263 T C 2.028 176.580 174.700 -0.248 0.000 1.039 263 T CA 1.768 63.857 62.100 -0.019 0.000 1.142 263 T CB -0.564 68.406 68.868 0.170 0.000 0.866 263 T HN 0.330 nan 8.240 nan 0.000 0.444 264 L N 0.822 121.917 121.223 -0.215 0.000 2.083 264 L HA -0.088 4.252 4.340 0.000 0.000 0.209 264 L C 2.867 179.595 176.870 -0.236 0.000 1.083 264 L CA 1.030 55.709 54.840 -0.268 0.000 0.752 264 L CB -0.491 41.458 42.059 -0.183 0.000 0.899 264 L HN 0.154 nan 8.230 nan 0.000 0.433 265 E N -0.275 119.804 120.200 -0.201 0.000 2.110 265 E HA -0.197 4.153 4.350 0.000 0.000 0.193 265 E C 2.230 178.692 176.600 -0.230 0.000 0.988 265 E CA 1.158 57.451 56.400 -0.179 0.000 0.804 265 E CB -0.227 29.381 29.700 -0.153 0.000 0.745 265 E HN 0.407 nan 8.360 nan 0.000 0.458 266 M N 0.155 119.565 119.600 -0.317 0.000 2.175 266 M HA -0.029 4.451 4.480 0.000 0.000 0.264 266 M C 2.490 178.632 176.300 -0.263 0.000 1.063 266 M CA 0.926 56.065 55.300 -0.269 0.000 1.119 266 M CB -0.878 31.584 32.600 -0.229 0.000 1.377 266 M HN 0.064 nan 8.290 nan 0.000 0.415 267 I N 0.139 120.487 120.570 -0.369 0.000 2.226 267 I HA -0.320 3.850 4.170 0.000 0.000 0.245 267 I C 2.321 178.253 176.117 -0.309 0.000 1.100 267 I CA 1.271 62.299 61.300 -0.452 0.000 1.374 267 I CB -0.320 37.209 38.000 -0.785 0.000 1.057 267 I HN 0.321 nan 8.210 nan 0.000 0.413 268 K N 0.703 120.944 120.400 -0.264 0.000 2.063 268 K HA -0.152 4.168 4.320 0.000 0.000 0.208 268 K C 2.043 178.400 176.600 -0.405 0.000 1.048 268 K CA 1.330 57.430 56.287 -0.311 0.000 0.928 268 K CB -0.216 32.241 32.500 -0.072 0.000 0.713 268 K HN 0.290 nan 8.250 nan 0.000 0.442 269 L N 0.339 121.424 121.223 -0.230 0.000 2.056 269 L HA -0.079 4.261 4.340 0.000 0.000 0.207 269 L C 0.710 177.500 176.870 -0.132 0.000 1.078 269 L CA 0.683 55.428 54.840 -0.159 0.000 0.749 269 L CB 0.014 42.008 42.059 -0.108 0.000 0.901 269 L HN -0.066 nan 8.230 nan 0.000 0.433 270 V N -0.961 118.880 119.914 -0.122 0.000 2.462 270 V HA 0.182 4.302 4.120 0.000 0.000 0.257 270 V C -1.856 174.234 176.094 -0.006 0.000 0.944 270 V CA -0.703 61.576 62.300 -0.035 0.000 0.903 270 V CB 0.912 32.734 31.823 -0.001 0.000 1.128 270 V HN -0.035 nan 8.190 nan 0.000 0.486 271 P HA -0.152 nan 4.420 nan 0.000 0.218 271 P C 0.847 178.248 177.300 0.169 0.000 1.146 271 P CA 1.567 64.716 63.100 0.081 0.000 0.820 271 P CB 0.069 31.781 31.700 0.021 0.000 0.778 272 H N -3.314 115.902 119.070 0.244 0.000 2.517 272 H HA 0.145 4.702 4.556 0.000 0.000 0.282 272 H C 0.421 175.842 175.328 0.155 0.000 1.023 272 H CA -0.290 55.956 56.048 0.330 0.000 1.169 272 H CB -0.592 29.322 29.762 0.254 0.000 1.454 272 H HN -0.018 nan 8.280 nan 0.000 0.556 273 N N 1.454 120.226 118.700 0.119 0.000 2.402 273 N HA -0.063 4.677 4.740 0.000 0.000 0.252 273 N C 1.085 176.496 175.510 -0.164 0.000 1.118 273 N CA 0.135 53.177 53.050 -0.014 0.000 0.945 273 N CB 0.659 39.135 38.487 -0.018 0.000 1.147 273 N HN 0.388 nan 8.380 nan 0.000 0.495 274 E N 2.127 122.125 120.200 -0.336 0.000 2.153 274 E HA -0.147 4.203 4.350 0.000 0.000 0.194 274 E C 0.873 177.305 176.600 -0.279 0.000 0.988 274 E CA 0.854 56.953 56.400 -0.501 0.000 0.811 274 E CB 0.245 29.695 29.700 -0.416 0.000 0.746 274 E HN 0.633 nan 8.360 nan 0.000 0.466 275 S N 0.296 115.818 115.700 -0.297 0.000 2.370 275 S HA -0.180 4.290 4.470 0.000 0.000 0.226 275 S C 2.007 176.058 174.600 -0.915 0.000 1.033 275 S CA 1.050 58.955 58.200 -0.492 0.000 1.011 275 S CB -0.220 62.713 63.200 -0.446 0.000 0.852 275 S HN 0.488 nan 8.310 nan 0.000 0.457 276 A N 0.095 122.341 122.820 -0.957 0.000 1.972 276 A HA -0.090 4.230 4.320 0.000 0.000 0.219 276 A C 1.810 179.002 177.584 -0.653 0.000 1.169 276 A CA 1.071 52.427 52.037 -1.135 0.000 0.635 276 A CB -0.874 17.683 19.000 -0.739 0.000 0.810 276 A HN 0.681 nan 8.150 nan 0.000 0.446 277 W N 0.235 121.288 121.300 -0.412 0.000 2.409 277 W HA -0.075 4.585 4.660 0.000 0.000 0.299 277 W C 2.033 178.503 176.519 -0.081 0.000 1.203 277 W CA 0.953 58.173 57.345 -0.207 0.000 1.298 277 W CB -0.164 29.174 29.460 -0.204 0.000 1.127 277 W HN 0.295 nan 8.180 nan 0.000 0.528 278 N N -0.872 117.868 118.700 0.067 0.000 2.309 278 N HA -0.202 4.538 4.740 0.000 0.000 0.182 278 N C 1.295 176.807 175.510 0.003 0.000 1.018 278 N CA 1.163 54.231 53.050 0.030 0.000 0.876 278 N CB -0.852 37.610 38.487 -0.041 0.000 0.972 278 N HN 0.225 nan 8.380 nan 0.000 0.434 279 Y N 0.820 120.984 120.300 -0.227 0.000 2.286 279 Y HA 0.005 4.555 4.550 0.000 0.000 0.293 279 Y C 2.094 177.951 175.900 -0.071 0.000 1.124 279 Y CA 0.626 58.628 58.100 -0.164 0.000 1.178 279 Y CB -0.296 37.991 38.460 -0.287 0.000 1.010 279 Y HN -0.048 nan 8.280 nan 0.000 0.536 280 L N 1.041 122.250 121.223 -0.023 0.000 2.017 280 L HA -0.155 4.185 4.340 0.000 0.000 0.208 280 L C 2.422 179.359 176.870 0.112 0.000 1.073 280 L CA 2.068 56.897 54.840 -0.018 0.000 0.745 280 L CB -0.926 41.079 42.059 -0.091 0.000 0.894 280 L HN 0.186 nan 8.230 nan 0.000 0.432 281 K N -0.951 119.624 120.400 0.292 0.000 2.026 281 K HA -0.132 4.188 4.320 0.000 0.000 0.208 281 K C 2.001 178.574 176.600 -0.044 0.000 1.048 281 K CA 1.391 57.772 56.287 0.157 0.000 0.929 281 K CB -0.681 31.852 32.500 0.056 0.000 0.713 281 K HN 0.494 nan 8.250 nan 0.000 0.439 282 G N 1.904 110.638 108.800 -0.110 0.000 2.442 282 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 282 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 282 G C 1.480 176.216 174.900 -0.275 0.000 1.141 282 G CA 1.237 46.218 45.100 -0.200 0.000 0.763 282 G HN 0.553 nan 8.290 nan 0.000 0.554 283 I N -2.573 117.756 120.570 -0.401 0.000 3.059 283 I HA 0.276 4.446 4.170 0.000 0.000 0.270 283 I C 2.074 178.024 176.117 -0.279 0.000 1.238 283 I CA 0.597 61.597 61.300 -0.500 0.000 1.478 283 I CB -0.056 37.499 38.000 -0.742 0.000 1.097 283 I HN 0.086 nan 8.210 nan 0.000 0.455 284 L N 0.096 121.211 121.223 -0.179 0.000 2.388 284 L HA 0.133 4.473 4.340 0.000 0.000 0.209 284 L C 2.577 179.470 176.870 0.038 0.000 1.061 284 L CA 0.372 55.142 54.840 -0.117 0.000 0.834 284 L CB -0.492 41.456 42.059 -0.184 0.000 1.029 284 L HN 0.174 nan 8.230 nan 0.000 0.473 285 Q N 0.619 120.412 119.800 -0.013 0.000 2.268 285 Q HA -0.275 4.065 4.340 0.000 0.000 0.210 285 Q C 1.379 177.390 176.000 0.017 0.000 0.988 285 Q CA 1.819 57.617 55.803 -0.009 0.000 0.883 285 Q CB 0.076 28.779 28.738 -0.059 0.000 0.911 285 Q HN 0.413 nan 8.270 nan 0.000 0.430 286 D N -0.245 120.160 120.400 0.009 0.000 2.137 286 D HA -0.184 4.456 4.640 0.000 0.000 0.193 286 D C 1.727 178.064 176.300 0.061 0.000 0.993 286 D CA 1.315 55.331 54.000 0.027 0.000 0.846 286 D CB 0.037 40.848 40.800 0.017 0.000 0.990 286 D HN 0.122 nan 8.370 nan 0.000 0.448 287 R N -0.437 120.130 120.500 0.113 0.000 2.235 287 R HA 0.200 4.540 4.340 0.000 0.000 0.213 287 R C 0.545 176.891 176.300 0.077 0.000 1.059 287 R CA 0.857 57.018 56.100 0.102 0.000 0.997 287 R CB -0.017 30.365 30.300 0.138 0.000 0.884 287 R HN 0.309 nan 8.270 nan 0.000 0.462 288 G N 0.420 109.293 108.800 0.123 0.000 3.363 288 G HA2 -0.136 3.824 3.960 0.000 0.000 0.685 288 G HA3 -0.136 3.824 3.960 0.000 0.000 0.685 288 G C 0.332 175.334 174.900 0.169 0.000 1.199 288 G CA -0.818 44.334 45.100 0.087 0.000 0.946 288 G HN 0.091 nan 8.290 nan 0.000 0.558 289 L N 1.669 122.990 121.223 0.163 0.000 2.127 289 L HA -0.148 4.192 4.340 0.000 0.000 0.211 289 L C 3.124 180.128 176.870 0.224 0.000 1.089 289 L CA 2.244 57.231 54.840 0.245 0.000 0.757 289 L CB -0.407 41.713 42.059 0.102 0.000 0.899 289 L HN 0.886 nan 8.230 nan 0.000 0.434 290 S N -0.305 115.453 115.700 0.097 0.000 2.447 290 S HA -0.228 4.242 4.470 0.000 0.000 0.233 290 S C 2.027 176.611 174.600 -0.027 0.000 1.006 290 S CA 0.713 58.944 58.200 0.051 0.000 0.957 290 S CB -0.469 62.745 63.200 0.024 0.000 0.773 290 S HN 0.427 nan 8.310 nan 0.000 0.507 291 R N 0.165 120.580 120.500 -0.142 0.000 2.285 291 R HA -0.004 4.336 4.340 0.000 0.000 0.213 291 R C -0.556 175.365 176.300 -0.633 0.000 1.068 291 R CA 0.663 56.516 56.100 -0.412 0.000 1.004 291 R CB -0.062 29.898 30.300 -0.566 0.000 0.873 291 R HN 0.570 nan 8.270 nan 0.000 0.467 292 Y N 0.624 120.950 120.300 0.043 0.000 2.842 292 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 292 Y C -1.536 174.393 175.900 0.049 0.000 1.019 292 Y CA -2.499 55.629 58.100 0.046 0.000 1.258 292 Y CB 1.501 39.996 38.460 0.057 0.000 1.106 292 Y HN 0.051 nan 8.280 nan 0.000 0.545 293 P HA -0.158 nan 4.420 nan 0.000 0.218 293 P C 0.200 177.556 177.300 0.094 0.000 1.149 293 P CA 1.509 64.659 63.100 0.084 0.000 0.817 293 P CB 0.494 32.221 31.700 0.045 0.000 0.785 294 N N -0.537 118.224 118.700 0.102 0.000 2.331 294 N HA -0.071 4.669 4.740 0.000 0.000 0.180 294 N C 1.849 177.404 175.510 0.075 0.000 1.019 294 N CA 0.001 53.099 53.050 0.079 0.000 0.881 294 N CB -0.443 38.087 38.487 0.071 0.000 0.972 294 N HN -0.002 nan 8.380 nan 0.000 0.435 295 L N 1.267 122.552 121.223 0.103 0.000 1.989 295 L HA -0.134 4.206 4.340 0.000 0.000 0.211 295 L C 1.991 178.900 176.870 0.065 0.000 1.071 295 L CA 1.392 56.278 54.840 0.075 0.000 0.749 295 L CB -0.796 41.336 42.059 0.121 0.000 0.890 295 L HN 0.177 nan 8.230 nan 0.000 0.431 296 L N 0.136 121.415 121.223 0.093 0.000 2.013 296 L HA -0.262 4.078 4.340 0.000 0.000 0.212 296 L C 2.300 179.204 176.870 0.057 0.000 1.073 296 L CA 1.950 56.834 54.840 0.074 0.000 0.753 296 L CB -1.194 40.918 42.059 0.089 0.000 0.890 296 L HN 0.432 nan 8.230 nan 0.000 0.432 297 N N -0.162 118.573 118.700 0.058 0.000 2.025 297 N HA -0.239 4.501 4.740 0.000 0.000 0.194 297 N C 1.764 177.290 175.510 0.027 0.000 1.044 297 N CA 1.969 55.046 53.050 0.044 0.000 0.851 297 N CB -0.548 37.963 38.487 0.041 0.000 1.036 297 N HN 0.581 nan 8.380 nan 0.000 0.422 298 Q N 0.340 120.151 119.800 0.019 0.000 2.248 298 Q HA -0.049 4.291 4.340 0.000 0.000 0.208 298 Q C 2.061 178.056 176.000 -0.007 0.000 0.984 298 Q CA 0.797 56.600 55.803 0.000 0.000 0.875 298 Q CB -0.077 28.655 28.738 -0.010 0.000 0.910 298 Q HN 0.412 nan 8.270 nan 0.000 0.433 299 L N -0.623 120.601 121.223 0.001 0.000 2.202 299 L HA -0.078 4.262 4.340 0.000 0.000 0.205 299 L C 1.880 178.769 176.870 0.033 0.000 1.083 299 L CA 0.047 54.898 54.840 0.017 0.000 0.790 299 L CB -0.109 41.963 42.059 0.021 0.000 0.942 299 L HN 0.233 nan 8.230 nan 0.000 0.452 300 L N 0.202 121.442 121.223 0.029 0.000 2.261 300 L HA -0.218 4.122 4.340 0.000 0.000 0.216 300 L C 1.891 178.770 176.870 0.014 0.000 1.114 300 L CA 1.615 56.472 54.840 0.029 0.000 0.777 300 L CB -0.904 41.181 42.059 0.043 0.000 0.910 300 L HN 0.230 nan 8.230 nan 0.000 0.440 301 D N -1.067 119.335 120.400 0.005 0.000 2.183 301 D HA -0.085 4.555 4.640 0.000 0.000 0.203 301 D C 2.150 178.427 176.300 -0.038 0.000 0.969 301 D CA 0.823 54.814 54.000 -0.015 0.000 0.842 301 D CB 0.016 40.805 40.800 -0.019 0.000 0.957 301 D HN 0.289 nan 8.370 nan 0.000 0.484 302 L N 0.839 122.048 121.223 -0.023 0.000 2.610 302 L HA -0.028 4.312 4.340 0.000 0.000 0.232 302 L C 2.100 178.961 176.870 -0.014 0.000 1.149 302 L CA 0.161 54.976 54.840 -0.043 0.000 0.872 302 L CB -0.186 41.906 42.059 0.055 0.000 0.992 302 L HN -0.074 nan 8.230 nan 0.000 0.447 303 Q N 0.562 120.359 119.800 -0.004 0.000 2.217 303 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 303 Q C -0.325 175.670 176.000 -0.009 0.000 0.988 303 Q CA 1.967 57.769 55.803 -0.002 0.000 0.878 303 Q CB -0.896 27.842 28.738 -0.000 0.000 0.909 303 Q HN 0.512 nan 8.270 nan 0.000 0.424 304 P HA 0.085 nan 4.420 nan 0.000 0.219 304 P C 1.402 178.688 177.300 -0.023 0.000 1.129 304 P CA 0.642 63.729 63.100 -0.021 0.000 0.910 304 P CB 0.093 31.776 31.700 -0.028 0.000 0.853 305 S N -0.791 114.856 115.700 -0.088 0.000 2.329 305 S HA -0.073 4.397 4.470 0.000 0.000 0.215 305 S C 0.716 175.330 174.600 0.023 0.000 1.031 305 S CA 0.924 59.040 58.200 -0.141 0.000 0.985 305 S CB -0.834 62.113 63.200 -0.422 0.000 0.917 305 S HN 0.126 nan 8.310 nan 0.000 0.441 306 H N 1.247 120.345 119.070 0.046 0.000 2.369 306 H HA 0.435 4.991 4.556 0.000 0.000 0.228 306 H C -0.406 174.957 175.328 0.058 0.000 1.548 306 H CA -0.391 55.694 56.048 0.062 0.000 1.275 306 H CB -0.428 29.373 29.762 0.065 0.000 1.549 306 H HN 0.276 nan 8.280 nan 0.000 0.542 307 S N 0.245 116.017 115.700 0.119 0.000 2.497 307 S HA 0.332 4.802 4.470 0.000 0.000 0.176 307 S C 0.537 175.110 174.600 -0.044 0.000 1.445 307 S CA -0.757 57.462 58.200 0.032 0.000 1.092 307 S CB 0.267 63.474 63.200 0.011 0.000 1.216 307 S HN 0.395 nan 8.310 nan 0.000 0.486 308 S N 2.029 117.630 115.700 -0.165 0.000 2.661 308 S HA 0.467 4.937 4.470 0.000 0.000 0.265 308 S C -1.701 172.693 174.600 -0.343 0.000 1.225 308 S CA -1.190 56.823 58.200 -0.311 0.000 0.986 308 S CB 0.020 62.847 63.200 -0.621 0.000 1.008 308 S HN 0.423 nan 8.310 nan 0.000 0.565 309 P HA 0.025 nan 4.420 nan 0.000 0.242 309 P C 0.377 177.327 177.300 -0.584 0.000 1.197 309 P CA 0.797 63.617 63.100 -0.468 0.000 0.765 309 P CB -0.295 31.154 31.700 -0.418 0.000 0.936 310 Y N -0.487 119.513 120.300 -0.500 0.000 2.314 310 Y HA 0.007 4.557 4.550 0.000 0.000 0.294 310 Y C 2.643 177.876 175.900 -1.112 0.000 1.119 310 Y CA 0.199 57.782 58.100 -0.862 0.000 1.179 310 Y CB -0.746 36.809 38.460 -1.509 0.000 1.025 310 Y HN -0.152 nan 8.280 nan 0.000 0.541 311 L N -0.232 120.472 121.223 -0.864 0.000 2.027 311 L HA -0.210 4.130 4.340 0.000 0.000 0.206 311 L C 2.021 178.746 176.870 -0.242 0.000 1.074 311 L CA 1.139 55.659 54.840 -0.535 0.000 0.745 311 L CB -0.341 41.634 42.059 -0.140 0.000 0.898 311 L HN 0.156 nan 8.230 nan 0.000 0.433 312 I N 0.653 121.074 120.570 -0.249 0.000 2.127 312 I HA -0.295 3.875 4.170 0.000 0.000 0.241 312 I C 2.875 178.872 176.117 -0.201 0.000 1.075 312 I CA 1.705 62.879 61.300 -0.211 0.000 1.334 312 I CB -1.959 35.880 38.000 -0.269 0.000 1.040 312 I HN 0.354 nan 8.210 nan 0.000 0.405 313 A N 0.091 122.788 122.820 -0.204 0.000 1.933 313 A HA -0.248 4.072 4.320 0.000 0.000 0.218 313 A C 2.340 179.975 177.584 0.086 0.000 1.175 313 A CA 1.357 53.384 52.037 -0.017 0.000 0.628 313 A CB -1.101 18.028 19.000 0.215 0.000 0.814 313 A HN 0.383 nan 8.150 nan 0.000 0.444 314 F N 0.251 120.141 119.950 -0.100 0.000 2.186 314 F HA -0.095 4.432 4.527 0.000 0.000 0.299 314 F C 1.949 177.700 175.800 -0.082 0.000 1.090 314 F CA 1.387 59.373 58.000 -0.024 0.000 1.307 314 F CB -0.067 38.961 39.000 0.046 0.000 1.019 314 F HN 0.137 nan 8.300 nan 0.000 0.489 315 L N -0.949 120.304 121.223 0.051 0.000 2.046 315 L HA -0.232 4.108 4.340 0.000 0.000 0.208 315 L C 2.284 178.879 176.870 -0.457 0.000 1.077 315 L CA 0.896 55.582 54.840 -0.257 0.000 0.747 315 L CB -0.884 41.025 42.059 -0.251 0.000 0.896 315 L HN -0.034 nan 8.230 nan 0.000 0.432 316 V N -0.283 119.548 119.914 -0.139 0.000 2.407 316 V HA -0.272 3.848 4.120 0.000 0.000 0.248 316 V C 2.094 178.215 176.094 0.045 0.000 1.055 316 V CA 1.777 64.107 62.300 0.051 0.000 1.049 316 V CB -0.575 31.337 31.823 0.148 0.000 0.662 316 V HN 0.435 nan 8.190 nan 0.000 0.455 317 D N 0.182 120.566 120.400 -0.027 0.000 2.097 317 D HA -0.110 4.530 4.640 0.000 0.000 0.195 317 D C 2.116 178.352 176.300 -0.106 0.000 0.989 317 D CA 1.328 55.275 54.000 -0.089 0.000 0.827 317 D CB -0.200 40.429 40.800 -0.285 0.000 0.966 317 D HN 0.378 nan 8.370 nan 0.000 0.456 318 I N 0.084 120.563 120.570 -0.152 0.000 2.226 318 I HA -0.293 3.877 4.170 0.000 0.000 0.245 318 I C 2.251 178.373 176.117 0.009 0.000 1.100 318 I CA 1.089 62.346 61.300 -0.073 0.000 1.374 318 I CB -0.296 37.661 38.000 -0.071 0.000 1.057 318 I HN 0.081 nan 8.210 nan 0.000 0.413 319 Y N 0.957 121.271 120.300 0.023 0.000 2.200 319 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 319 Y C 2.621 178.497 175.900 -0.040 0.000 1.137 319 Y CA 0.743 58.839 58.100 -0.006 0.000 1.163 319 Y CB -0.231 38.227 38.460 -0.002 0.000 0.988 319 Y HN 0.176 nan 8.280 nan 0.000 0.518 320 E N 0.121 120.402 120.200 0.136 0.000 2.085 320 E HA -0.269 4.081 4.350 0.000 0.000 0.194 320 E C 1.463 178.072 176.600 0.015 0.000 0.994 320 E CA 1.689 58.127 56.400 0.063 0.000 0.801 320 E CB -0.165 29.578 29.700 0.071 0.000 0.743 320 E HN 0.388 nan 8.360 nan 0.000 0.453 321 D N -0.339 120.076 120.400 0.024 0.000 2.234 321 D HA -0.043 4.597 4.640 0.000 0.000 0.205 321 D C 1.791 178.092 176.300 0.001 0.000 0.962 321 D CA 0.720 54.728 54.000 0.013 0.000 0.855 321 D CB 0.169 40.981 40.800 0.020 0.000 0.951 321 D HN 0.077 nan 8.370 nan 0.000 0.500 322 M N -0.598 119.013 119.600 0.019 0.000 2.175 322 M HA -0.100 4.380 4.480 0.000 0.000 0.264 322 M C 1.478 177.738 176.300 -0.066 0.000 1.063 322 M CA 0.607 55.913 55.300 0.010 0.000 1.119 322 M CB 0.057 32.702 32.600 0.076 0.000 1.377 322 M HN 0.108 nan 8.290 nan 0.000 0.415 323 L N 0.440 121.569 121.223 -0.158 0.000 2.027 323 L HA -0.150 4.190 4.340 0.000 0.000 0.206 323 L C 2.118 178.797 176.870 -0.318 0.000 1.074 323 L CA 1.902 56.513 54.840 -0.382 0.000 0.745 323 L CB -1.154 40.406 42.059 -0.831 0.000 0.898 323 L HN 0.312 nan 8.230 nan 0.000 0.433 324 E N -0.653 119.436 120.200 -0.186 0.000 2.268 324 E HA -0.152 4.198 4.350 0.000 0.000 0.195 324 E C 0.711 177.310 176.600 -0.003 0.000 0.995 324 E CA 0.788 57.187 56.400 -0.002 0.000 0.836 324 E CB -0.139 29.591 29.700 0.049 0.000 0.763 324 E HN 0.557 nan 8.360 nan 0.000 0.491 325 N N 0.779 119.462 118.700 -0.028 0.000 2.380 325 N HA 0.058 4.798 4.740 0.000 0.000 0.255 325 N C -1.121 174.378 175.510 -0.019 0.000 1.158 325 N CA -0.128 52.913 53.050 -0.015 0.000 0.878 325 N CB 0.570 39.050 38.487 -0.013 0.000 1.138 325 N HN -0.047 nan 8.380 nan 0.000 0.509 326 Q N -0.144 119.642 119.800 -0.024 0.000 2.447 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.348 326 Q C -0.233 175.754 176.000 -0.022 0.000 1.421 326 Q CA 0.247 56.038 55.803 -0.020 0.000 0.978 326 Q CB -2.348 26.386 28.738 -0.007 0.000 1.191 326 Q HN 0.634 nan 8.270 nan 0.000 0.371 327 C N -1.637 117.644 119.300 -0.032 0.000 2.480 327 C HA 0.611 5.071 4.460 0.000 0.000 0.358 327 C C 0.637 175.614 174.990 -0.022 0.000 1.309 327 C CA -1.095 57.910 59.018 -0.022 0.000 2.465 327 C CB 0.970 28.700 27.740 -0.017 0.000 2.379 327 C HN 0.476 nan 8.230 nan 0.000 0.642 328 D N 1.481 121.872 120.400 -0.015 0.000 2.362 328 D HA 0.208 4.848 4.640 0.000 0.000 0.242 328 D C 0.240 176.525 176.300 -0.026 0.000 1.132 328 D CA 0.772 54.763 54.000 -0.016 0.000 0.907 328 D CB 0.110 40.905 40.800 -0.008 0.000 1.195 328 D HN 0.729 nan 8.370 nan 0.000 0.429 329 N N 0.861 119.544 118.700 -0.029 0.000 2.754 329 N HA -0.181 4.559 4.740 0.000 0.000 0.248 329 N C 0.792 176.268 175.510 -0.057 0.000 1.093 329 N CA 0.318 53.343 53.050 -0.040 0.000 0.699 329 N CB -0.738 37.722 38.487 -0.044 0.000 1.016 329 N HN 0.400 nan 8.380 nan 0.000 0.552 330 K N 0.522 120.893 120.400 -0.049 0.000 2.107 330 K HA -0.215 4.105 4.320 0.000 0.000 0.211 330 K C 1.373 177.938 176.600 -0.059 0.000 1.049 330 K CA 1.567 57.819 56.287 -0.057 0.000 0.927 330 K CB 0.014 32.494 32.500 -0.033 0.000 0.714 330 K HN 0.485 nan 8.250 nan 0.000 0.452 331 E N 0.560 120.733 120.200 -0.046 0.000 2.047 331 E HA -0.191 4.159 4.350 0.000 0.000 0.191 331 E C 1.883 178.442 176.600 -0.069 0.000 0.987 331 E CA 1.264 57.637 56.400 -0.044 0.000 0.799 331 E CB -0.349 29.332 29.700 -0.033 0.000 0.752 331 E HN 0.461 nan 8.360 nan 0.000 0.449 332 D N 0.716 121.069 120.400 -0.079 0.000 2.077 332 D HA -0.157 4.483 4.640 0.000 0.000 0.193 332 D C 2.008 178.204 176.300 -0.174 0.000 0.989 332 D CA 1.142 55.080 54.000 -0.103 0.000 0.831 332 D CB -0.005 40.744 40.800 -0.086 0.000 0.979 332 D HN -0.061 nan 8.370 nan 0.000 0.449 333 I N 0.524 120.969 120.570 -0.209 0.000 2.185 333 I HA -0.213 3.957 4.170 0.000 0.000 0.246 333 I C 2.464 178.353 176.117 -0.380 0.000 1.088 333 I CA 0.861 61.938 61.300 -0.371 0.000 1.347 333 I CB -1.261 36.590 38.000 -0.249 0.000 1.041 333 I HN 0.331 nan 8.210 nan 0.000 0.415 334 L N 1.395 122.498 121.223 -0.201 0.000 2.046 334 L HA -0.169 4.171 4.340 0.000 0.000 0.208 334 L C 2.139 178.939 176.870 -0.116 0.000 1.077 334 L CA 1.868 56.634 54.840 -0.123 0.000 0.747 334 L CB -0.923 41.108 42.059 -0.048 0.000 0.896 334 L HN 0.225 nan 8.230 nan 0.000 0.432 335 N N -0.048 118.579 118.700 -0.122 0.000 2.188 335 N HA -0.172 4.568 4.740 0.000 0.000 0.184 335 N C 1.723 177.165 175.510 -0.113 0.000 1.018 335 N CA 1.374 54.367 53.050 -0.095 0.000 0.858 335 N CB -0.120 38.320 38.487 -0.078 0.000 0.989 335 N HN 0.504 nan 8.380 nan 0.000 0.426 336 K N 1.061 121.341 120.400 -0.200 0.000 2.026 336 K HA -0.002 4.319 4.320 0.000 0.000 0.208 336 K C 2.188 178.732 176.600 -0.093 0.000 1.048 336 K CA 1.216 57.383 56.287 -0.200 0.000 0.929 336 K CB -0.148 32.093 32.500 -0.431 0.000 0.713 336 K HN 0.083 nan 8.250 nan 0.000 0.439 337 A N 1.630 124.365 122.820 -0.142 0.000 1.883 337 A HA -0.153 4.167 4.320 0.000 0.000 0.217 337 A C 2.174 179.792 177.584 0.057 0.000 1.186 337 A CA 1.397 53.511 52.037 0.127 0.000 0.624 337 A CB -0.751 18.329 19.000 0.134 0.000 0.822 337 A HN 0.167 nan 8.150 nan 0.000 0.444 338 L N -0.779 120.445 121.223 0.001 0.000 2.141 338 L HA -0.180 4.160 4.340 0.000 0.000 0.209 338 L C 2.628 179.489 176.870 -0.016 0.000 1.094 338 L CA 1.655 56.493 54.840 -0.003 0.000 0.763 338 L CB -0.438 41.612 42.059 -0.016 0.000 0.908 338 L HN 0.626 nan 8.230 nan 0.000 0.437 339 E N 0.815 120.999 120.200 -0.026 0.000 2.047 339 E HA -0.209 4.141 4.350 0.000 0.000 0.191 339 E C 2.337 178.907 176.600 -0.050 0.000 0.987 339 E CA 1.054 57.434 56.400 -0.034 0.000 0.799 339 E CB -0.015 29.665 29.700 -0.034 0.000 0.752 339 E HN 0.474 nan 8.360 nan 0.000 0.449 340 L N 0.453 121.650 121.223 -0.044 0.000 2.083 340 L HA -0.202 4.138 4.340 0.000 0.000 0.209 340 L C 2.771 179.516 176.870 -0.209 0.000 1.083 340 L CA 0.806 55.581 54.840 -0.108 0.000 0.752 340 L CB -0.436 41.585 42.059 -0.063 0.000 0.899 340 L HN 0.388 nan 8.230 nan 0.000 0.433 341 C N -0.305 118.920 119.300 -0.125 0.000 2.422 341 C HA -0.137 4.323 4.460 0.000 0.000 0.279 341 C C 2.728 177.671 174.990 -0.077 0.000 1.305 341 C CA 0.702 59.662 59.018 -0.096 0.000 1.757 341 C CB -0.523 27.262 27.740 0.075 0.000 1.962 341 C HN 0.482 nan 8.230 nan 0.000 0.499 342 E N 0.859 121.022 120.200 -0.061 0.000 2.122 342 E HA 0.029 4.379 4.350 0.000 0.000 0.190 342 E C 1.918 178.474 176.600 -0.074 0.000 0.977 342 E CA 0.768 57.144 56.400 -0.040 0.000 0.820 342 E CB -0.276 29.409 29.700 -0.025 0.000 0.770 342 E HN 0.561 nan 8.360 nan 0.000 0.462 343 I N 0.167 120.671 120.570 -0.111 0.000 2.226 343 I HA -0.279 3.891 4.170 0.000 0.000 0.245 343 I C 2.087 178.100 176.117 -0.173 0.000 1.100 343 I CA 0.877 62.103 61.300 -0.122 0.000 1.374 343 I CB -0.209 37.714 38.000 -0.128 0.000 1.057 343 I HN 0.148 nan 8.210 nan 0.000 0.413 344 L N 0.366 121.410 121.223 -0.299 0.000 2.027 344 L HA -0.165 4.175 4.340 0.000 0.000 0.206 344 L C 2.856 179.605 176.870 -0.201 0.000 1.074 344 L CA 1.385 55.960 54.840 -0.442 0.000 0.745 344 L CB -0.669 40.708 42.059 -1.137 0.000 0.898 344 L HN 0.211 nan 8.230 nan 0.000 0.433 345 A N -0.034 122.743 122.820 -0.072 0.000 1.902 345 A HA -0.200 4.120 4.320 0.000 0.000 0.217 345 A C 2.291 179.906 177.584 0.051 0.000 1.181 345 A CA 1.719 53.817 52.037 0.101 0.000 0.623 345 A CB -0.260 18.825 19.000 0.142 0.000 0.818 345 A HN 0.330 nan 8.150 nan 0.000 0.443 346 K N -1.542 118.860 120.400 0.005 0.000 2.211 346 K HA 0.051 4.371 4.320 0.000 0.000 0.201 346 K C 1.936 178.529 176.600 -0.013 0.000 1.052 346 K CA 1.143 57.431 56.287 0.001 0.000 0.973 346 K CB 0.239 32.734 32.500 -0.008 0.000 0.766 346 K HN 0.695 nan 8.250 nan 0.000 0.466 347 E N 0.111 120.289 120.200 -0.037 0.000 2.870 347 E HA 0.011 4.361 4.350 0.000 0.000 0.185 347 E C 1.290 177.857 176.600 -0.054 0.000 1.084 347 E CA -0.111 56.264 56.400 -0.043 0.000 1.246 347 E CB 0.457 30.127 29.700 -0.050 0.000 1.382 347 E HN -0.148 nan 8.360 nan 0.000 0.492 348 K N 0.567 120.910 120.400 -0.094 0.000 2.283 348 K HA -0.047 4.273 4.320 0.000 0.000 0.202 348 K C 0.156 176.693 176.600 -0.105 0.000 1.048 348 K CA 0.956 57.175 56.287 -0.114 0.000 0.948 348 K CB 0.078 32.475 32.500 -0.172 0.000 0.742 348 K HN 0.107 nan 8.250 nan 0.000 0.458 349 D N -0.072 120.284 120.400 -0.073 0.000 3.220 349 D HA 0.009 4.649 4.640 0.000 0.000 0.309 349 D C 0.610 176.986 176.300 0.127 0.000 1.276 349 D CA 0.046 54.059 54.000 0.022 0.000 0.736 349 D CB 0.175 41.008 40.800 0.054 0.000 1.304 349 D HN 0.046 nan 8.370 nan 0.000 0.582 350 T N -1.719 112.879 114.554 0.075 0.000 2.929 350 T HA -0.161 4.189 4.350 0.000 0.000 0.271 350 T C 1.940 176.703 174.700 0.105 0.000 1.085 350 T CA 0.459 62.614 62.100 0.092 0.000 1.125 350 T CB -0.116 68.781 68.868 0.048 0.000 0.874 350 T HN 0.236 nan 8.240 nan 0.000 0.494 351 I N 1.177 121.803 120.570 0.093 0.000 2.454 351 I HA 0.067 4.237 4.170 0.000 0.000 0.254 351 I C 2.063 178.234 176.117 0.090 0.000 1.156 351 I CA 1.008 62.352 61.300 0.073 0.000 1.433 351 I CB -0.210 37.821 38.000 0.052 0.000 1.082 351 I HN 0.107 nan 8.210 nan 0.000 0.432 352 R N 0.141 120.736 120.500 0.160 0.000 2.586 352 R HA 0.085 4.425 4.340 0.000 0.000 0.306 352 R C 1.821 178.288 176.300 0.277 0.000 1.079 352 R CA -0.060 56.140 56.100 0.167 0.000 1.083 352 R CB 0.044 30.436 30.300 0.154 0.000 1.306 352 R HN 0.406 nan 8.270 nan 0.000 0.567 353 K N 0.466 121.008 120.400 0.237 0.000 2.032 353 K HA -0.163 4.157 4.320 0.000 0.000 0.209 353 K C 0.916 177.626 176.600 0.184 0.000 1.048 353 K CA 1.188 57.616 56.287 0.234 0.000 0.927 353 K CB 0.053 32.638 32.500 0.142 0.000 0.712 353 K HN 0.025 nan 8.250 nan 0.000 0.441 354 E N 0.436 120.710 120.200 0.122 0.000 2.118 354 E HA -0.209 4.141 4.350 0.000 0.000 0.195 354 E C 1.941 178.599 176.600 0.097 0.000 0.992 354 E CA 1.202 57.657 56.400 0.092 0.000 0.804 354 E CB -0.405 29.330 29.700 0.057 0.000 0.741 354 E HN 0.503 nan 8.360 nan 0.000 0.458 355 Y N -0.227 120.032 120.300 -0.069 0.000 2.133 355 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 355 Y C 2.035 177.851 175.900 -0.141 0.000 1.134 355 Y CA 1.523 59.509 58.100 -0.190 0.000 1.133 355 Y CB -0.705 37.482 38.460 -0.455 0.000 0.987 355 Y HN -0.008 nan 8.280 nan 0.000 0.502 356 W N 0.533 121.832 121.300 -0.002 0.000 2.374 356 W HA -0.113 4.547 4.660 0.000 0.000 0.288 356 W C 2.500 178.962 176.519 -0.095 0.000 1.218 356 W CA 1.060 58.352 57.345 -0.087 0.000 1.245 356 W CB -0.152 29.322 29.460 0.024 0.000 1.126 356 W HN -0.081 nan 8.180 nan 0.000 0.545 357 R N -0.956 119.639 120.500 0.157 0.000 2.073 357 R HA -0.166 4.174 4.340 0.000 0.000 0.229 357 R C 2.100 178.411 176.300 0.019 0.000 1.120 357 R CA 1.553 57.705 56.100 0.085 0.000 0.967 357 R CB -0.966 29.385 30.300 0.085 0.000 0.862 357 R HN 0.243 nan 8.270 nan 0.000 0.436 358 Y N 1.687 121.924 120.300 -0.105 0.000 2.128 358 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 358 Y C 1.943 177.738 175.900 -0.175 0.000 1.154 358 Y CA 1.370 59.383 58.100 -0.144 0.000 1.149 358 Y CB -0.171 38.174 38.460 -0.192 0.000 0.976 358 Y HN -0.099 nan 8.280 nan 0.000 0.505 359 I N 0.622 120.943 120.570 -0.414 0.000 2.208 359 I HA -0.238 3.932 4.170 0.000 0.000 0.245 359 I C 2.662 178.641 176.117 -0.229 0.000 1.097 359 I CA 1.568 62.625 61.300 -0.405 0.000 1.363 359 I CB -2.041 35.816 38.000 -0.239 0.000 1.051 359 I HN 0.449 nan 8.210 nan 0.000 0.413 360 G N 0.514 109.250 108.800 -0.106 0.000 2.453 360 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 360 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 360 G C 1.933 176.770 174.900 -0.106 0.000 1.201 360 G CA 0.634 45.701 45.100 -0.055 0.000 0.784 360 G HN 0.247 nan 8.290 nan 0.000 0.545 361 R N 0.050 120.468 120.500 -0.137 0.000 2.094 361 R HA -0.080 4.260 4.340 0.000 0.000 0.239 361 R C 2.995 179.175 176.300 -0.200 0.000 1.137 361 R CA 1.653 57.670 56.100 -0.138 0.000 0.943 361 R CB -0.632 29.600 30.300 -0.113 0.000 0.850 361 R HN 0.386 nan 8.270 nan 0.000 0.433 362 S N 0.079 115.562 115.700 -0.362 0.000 2.374 362 S HA -0.140 4.330 4.470 0.000 0.000 0.227 362 S C 1.764 176.219 174.600 -0.242 0.000 1.037 362 S CA 1.148 59.113 58.200 -0.391 0.000 1.024 362 S CB -0.168 62.587 63.200 -0.742 0.000 0.861 362 S HN 0.156 nan 8.310 nan 0.000 0.456 363 L N 1.348 122.471 121.223 -0.165 0.000 2.093 363 L HA 0.044 4.384 4.340 0.000 0.000 0.208 363 L C 2.545 179.393 176.870 -0.037 0.000 1.085 363 L CA 1.639 56.469 54.840 -0.017 0.000 0.755 363 L CB -0.853 41.234 42.059 0.046 0.000 0.904 363 L HN 0.380 nan 8.230 nan 0.000 0.435 364 Q N -1.235 118.521 119.800 -0.074 0.000 1.990 364 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 364 Q C 2.383 178.319 176.000 -0.106 0.000 0.980 364 Q CA 2.102 57.867 55.803 -0.064 0.000 0.832 364 Q CB -0.181 28.522 28.738 -0.058 0.000 0.897 364 Q HN 0.651 nan 8.270 nan 0.000 0.427 365 S N 0.704 116.327 115.700 -0.129 0.000 2.380 365 S HA -0.257 4.213 4.470 0.000 0.000 0.229 365 S C 1.763 176.245 174.600 -0.196 0.000 1.043 365 S CA 1.577 59.697 58.200 -0.134 0.000 1.038 365 S CB -0.275 62.852 63.200 -0.123 0.000 0.872 365 S HN 0.227 nan 8.310 nan 0.000 0.456 366 K N 0.279 120.480 120.400 -0.332 0.000 2.062 366 K HA 0.005 4.325 4.320 0.000 0.000 0.205 366 K C 0.973 177.139 176.600 -0.723 0.000 1.051 366 K CA 1.336 57.253 56.287 -0.617 0.000 0.941 366 K CB -0.135 31.780 32.500 -0.976 0.000 0.719 366 K HN 0.623 nan 8.250 nan 0.000 0.440 367 H N -0.380 118.668 119.070 -0.036 0.000 2.492 367 H HA 0.284 4.840 4.556 0.000 0.000 0.264 367 H C 0.037 175.345 175.328 -0.032 0.000 1.150 367 H CA -0.358 55.672 56.048 -0.030 0.000 0.962 367 H CB 0.308 30.053 29.762 -0.029 0.000 1.766 367 H HN -0.045 nan 8.280 nan 0.000 0.589 368 S N 0.000 115.701 115.700 0.002 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 368 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517