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 3cz8_1_A DATA FIRST_RESID 96 DATA SEQUENCE SNYIAGTLSF YVLRNPDLDX XXXXXYAPYS SSISIFEYHI APNGDIANQL DATA SEQUENCE NDAAAIETTW QRRVTPLATI TNLTSGGFST EIVHQVLNNP TARTNLVNNI DATA SEQUENCE YDLVSTRGYG GVTIDFEQVS AADRDLFTGF LRQLRDRLQA GGYVLTIAVP DATA SEQUENCE AKTSDNIPWL RGYDYGGIGA VVNYMFIMAY DWHHAGSEPG PVAPITEIRR DATA SEQUENCE TIEFTIAQVP SRKIIIGVPL YGYDWIIPYQ PGTVASAISN QNAIERAMRY DATA SEQUENCE QAPIQYSAEY QSPFFRYSDQ QGRTHEVWFE GVRSMSRKMQ IVREYRLQAI DATA SEQUENCE GAWQLTLA 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.464 174.600 -0.226 0.000 1.055 96 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 96 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 97 N N 0.639 119.185 118.700 -0.256 0.000 2.578 97 N HA 0.311 5.057 4.740 0.010 0.000 0.282 97 N C -1.409 173.974 175.510 -0.212 0.000 1.119 97 N CA -0.627 52.252 53.050 -0.285 0.000 0.948 97 N CB 1.036 39.444 38.487 -0.130 0.000 1.546 97 N HN 0.765 nan 8.380 nan 0.000 0.525 98 Y N 2.326 122.630 120.300 0.006 0.000 2.645 98 Y HA 0.528 5.084 4.550 0.010 0.000 0.307 98 Y C 0.413 176.317 175.900 0.007 0.000 1.151 98 Y CA -0.439 57.666 58.100 0.008 0.000 1.291 98 Y CB -0.056 38.409 38.460 0.008 0.000 1.135 98 Y HN 0.318 nan 8.280 nan 0.000 0.523 99 I N 2.125 122.746 120.570 0.085 0.000 2.503 99 I HA 0.621 4.797 4.170 0.010 0.000 0.277 99 I C -0.423 175.713 176.117 0.032 0.000 1.078 99 I CA -0.761 60.576 61.300 0.061 0.000 1.184 99 I CB 0.735 38.761 38.000 0.044 0.000 1.353 99 I HN 0.231 nan 8.210 nan 0.000 0.490 100 A N 4.061 126.907 122.820 0.044 0.000 2.359 100 A HA 0.764 5.090 4.320 0.010 0.000 0.303 100 A C 0.063 177.671 177.584 0.040 0.000 1.066 100 A CA -0.569 51.488 52.037 0.033 0.000 0.730 100 A CB 1.300 20.320 19.000 0.032 0.000 1.211 100 A HN 0.661 nan 8.150 nan 0.000 0.439 101 G N 1.516 110.336 108.800 0.033 0.000 2.358 101 G HA2 0.475 4.440 3.960 0.010 0.000 0.273 101 G HA3 0.475 4.440 3.960 0.010 0.000 0.273 101 G C -0.036 174.895 174.900 0.051 0.000 1.215 101 G CA 0.010 45.132 45.100 0.038 0.000 0.910 101 G HN 0.630 nan 8.290 nan 0.000 0.467 102 T N 3.256 117.848 114.554 0.064 0.000 2.729 102 T HA 0.216 4.572 4.350 0.010 0.000 0.296 102 T C 0.181 174.949 174.700 0.114 0.000 0.928 102 T CA -0.187 61.969 62.100 0.094 0.000 1.045 102 T CB 1.171 70.097 68.868 0.098 0.000 0.902 102 T HN 0.346 nan 8.240 nan 0.000 0.500 103 L N 4.663 125.967 121.223 0.136 0.000 2.305 103 L HA 0.584 4.930 4.340 0.010 0.000 0.281 103 L C 0.189 177.255 176.870 0.327 0.000 1.085 103 L CA 0.351 55.281 54.840 0.150 0.000 0.813 103 L CB 0.732 42.775 42.059 -0.027 0.000 1.157 103 L HN 0.750 nan 8.230 nan 0.000 0.436 104 S N 3.904 119.824 115.700 0.367 0.000 2.546 104 S HA 0.565 5.040 4.470 0.010 0.000 0.274 104 S C -0.892 173.979 174.600 0.451 0.000 1.121 104 S CA -0.743 57.738 58.200 0.468 0.000 0.887 104 S CB 1.008 64.379 63.200 0.284 0.000 1.094 104 S HN 0.477 nan 8.310 nan 0.000 0.474 105 F N 3.696 123.778 119.950 0.221 0.000 2.415 105 F HA 0.670 5.204 4.527 0.011 0.000 0.348 105 F C -0.694 175.027 175.800 -0.131 0.000 1.119 105 F CA -0.704 57.170 58.000 -0.210 0.000 1.069 105 F CB 0.861 39.627 39.000 -0.390 0.000 1.124 105 F HN 0.786 nan 8.300 nan 0.000 0.472 106 Y N 4.138 123.909 120.300 -0.882 0.000 2.536 106 Y HA 0.774 5.329 4.550 0.009 0.000 0.347 106 Y C -1.921 173.511 175.900 -0.779 0.000 1.000 106 Y CA -1.524 56.208 58.100 -0.613 0.000 1.051 106 Y CB 1.133 39.390 38.460 -0.339 0.000 1.259 106 Y HN 0.248 nan 8.280 nan 0.000 0.468 107 V N 4.964 124.551 119.914 -0.545 0.000 2.394 107 V HA 0.322 4.447 4.120 0.010 0.000 0.282 107 V C -0.364 175.499 176.094 -0.386 0.000 1.031 107 V CA -0.672 61.301 62.300 -0.545 0.000 0.881 107 V CB 1.165 32.777 31.823 -0.353 0.000 0.982 107 V HN 0.710 nan 8.190 nan 0.000 0.451 108 L N 5.894 126.864 121.223 -0.422 0.000 2.313 108 L HA 0.499 4.844 4.340 0.010 0.000 0.273 108 L C 0.586 177.363 176.870 -0.155 0.000 1.028 108 L CA -0.160 54.530 54.840 -0.250 0.000 0.871 108 L CB 0.772 42.660 42.059 -0.284 0.000 1.242 108 L HN 0.566 nan 8.230 nan 0.000 0.434 109 R N 2.059 122.498 120.500 -0.101 0.000 2.640 109 R HA -0.023 4.322 4.340 0.010 0.000 0.270 109 R C 0.471 176.752 176.300 -0.032 0.000 1.024 109 R CA -0.370 55.694 56.100 -0.060 0.000 1.085 109 R CB 0.450 30.727 30.300 -0.038 0.000 0.963 109 R HN 0.505 nan 8.270 nan 0.000 0.426 110 N N 5.700 124.394 118.700 -0.010 0.000 2.332 110 N HA -0.064 4.682 4.740 0.010 0.000 0.274 110 N C -1.728 173.789 175.510 0.012 0.000 1.351 110 N CA -1.167 51.889 53.050 0.011 0.000 0.875 110 N CB 0.915 39.421 38.487 0.032 0.000 1.140 110 N HN 0.449 nan 8.380 nan 0.000 0.489 111 P HA -0.072 nan 4.420 nan 0.000 0.222 111 P C 0.135 177.445 177.300 0.017 0.000 1.147 111 P CA 0.863 63.970 63.100 0.012 0.000 0.790 111 P CB 0.387 32.093 31.700 0.011 0.000 0.780 112 D N -0.417 119.995 120.400 0.021 0.000 2.350 112 D HA -0.021 4.625 4.640 0.010 0.000 0.216 112 D C 1.810 178.125 176.300 0.025 0.000 0.968 112 D CA 0.708 54.721 54.000 0.023 0.000 0.894 112 D CB -0.308 40.507 40.800 0.025 0.000 0.909 112 D HN 0.292 nan 8.370 nan 0.000 0.520 113 L N 0.281 121.520 121.223 0.027 0.000 2.554 113 L HA 0.110 4.456 4.340 0.010 0.000 0.225 113 L C 0.361 177.247 176.870 0.028 0.000 1.104 113 L CA -0.035 54.824 54.840 0.031 0.000 0.866 113 L CB -0.006 42.076 42.059 0.038 0.000 1.047 113 L HN -0.036 nan 8.230 nan 0.000 0.468 122 A N 4.368 126.707 122.820 -0.802 0.000 2.407 122 A HA 0.567 4.892 4.320 0.010 0.000 0.248 122 A C -2.092 175.341 177.584 -0.252 0.000 1.082 122 A CA -0.969 50.660 52.037 -0.679 0.000 0.785 122 A CB -0.613 17.975 19.000 -0.687 0.000 1.020 122 A HN 0.296 nan 8.150 nan 0.000 0.489 123 P HA 0.025 nan 4.420 nan 0.000 0.265 123 P C -0.811 176.514 177.300 0.042 0.000 1.193 123 P CA 0.532 63.563 63.100 -0.114 0.000 0.765 123 P CB 0.113 31.780 31.700 -0.054 0.000 0.823 124 Y N 0.601 120.910 120.300 0.015 0.000 2.497 124 Y HA 0.002 4.557 4.550 0.009 0.000 0.334 124 Y C 2.031 177.927 175.900 -0.007 0.000 1.199 124 Y CA -0.316 57.793 58.100 0.015 0.000 1.425 124 Y CB 0.672 39.166 38.460 0.056 0.000 1.291 124 Y HN 0.386 nan 8.280 nan 0.000 0.562 125 S N 0.965 116.750 115.700 0.142 0.000 2.539 125 S HA 0.110 4.586 4.470 0.010 0.000 0.221 125 S C 0.031 174.621 174.600 -0.016 0.000 0.987 125 S CA -0.059 58.166 58.200 0.041 0.000 0.929 125 S CB 0.139 63.353 63.200 0.023 0.000 0.832 125 S HN 0.572 nan 8.310 nan 0.000 0.492 126 S N 0.016 115.706 115.700 -0.017 0.000 2.651 126 S HA 0.784 5.260 4.470 0.010 0.000 0.279 126 S C -1.275 173.296 174.600 -0.049 0.000 1.148 126 S CA -0.173 57.992 58.200 -0.060 0.000 0.837 126 S CB 1.789 64.954 63.200 -0.058 0.000 1.138 126 S HN 0.563 nan 8.310 nan 0.000 0.478 127 S N 0.996 116.661 115.700 -0.059 0.000 2.607 127 S HA 0.769 5.245 4.470 0.010 0.000 0.273 127 S C -1.520 173.070 174.600 -0.016 0.000 1.148 127 S CA -0.769 57.414 58.200 -0.028 0.000 0.833 127 S CB 1.050 64.274 63.200 0.039 0.000 1.130 127 S HN 0.635 nan 8.310 nan 0.000 0.470 128 I N 1.709 122.283 120.570 0.008 0.000 2.447 128 I HA 0.362 4.538 4.170 0.010 0.000 0.287 128 I C -0.707 175.483 176.117 0.122 0.000 1.023 128 I CA -0.456 60.878 61.300 0.057 0.000 1.083 128 I CB 2.342 40.352 38.000 0.017 0.000 1.245 128 I HN 0.686 nan 8.210 nan 0.000 0.434 129 S N 7.226 123.047 115.700 0.202 0.000 2.404 129 S HA 0.518 4.994 4.470 0.010 0.000 0.309 129 S C -0.096 174.657 174.600 0.255 0.000 1.076 129 S CA -0.498 57.828 58.200 0.210 0.000 1.095 129 S CB 0.325 63.687 63.200 0.269 0.000 0.972 129 S HN 0.342 nan 8.310 nan 0.000 0.484 130 I N 3.699 124.387 120.570 0.196 0.000 2.416 130 I HA 0.233 4.409 4.170 0.010 0.000 0.288 130 I C -0.139 176.096 176.117 0.197 0.000 1.051 130 I CA -0.166 61.291 61.300 0.261 0.000 1.375 130 I CB 0.286 38.456 38.000 0.283 0.000 1.407 130 I HN 0.474 nan 8.210 nan 0.000 0.516 131 F N 4.648 124.716 119.950 0.196 0.000 2.371 131 F HA 0.281 4.814 4.527 0.009 0.000 0.329 131 F C 0.664 176.527 175.800 0.105 0.000 1.107 131 F CA -0.282 57.828 58.000 0.184 0.000 1.137 131 F CB 1.020 40.151 39.000 0.219 0.000 1.214 131 F HN 0.481 nan 8.300 nan 0.000 0.536 132 E N 0.197 120.519 120.200 0.204 0.000 2.320 132 E HA 0.477 4.833 4.350 0.010 0.000 0.264 132 E C -2.023 174.582 176.600 0.007 0.000 0.923 132 E CA -0.846 55.629 56.400 0.125 0.000 0.796 132 E CB 1.093 30.940 29.700 0.246 0.000 1.262 132 E HN 0.381 nan 8.360 nan 0.000 0.428 133 Y N 0.800 121.142 120.300 0.069 0.000 2.360 133 Y HA 0.323 4.878 4.550 0.009 0.000 0.337 133 Y C 0.221 176.170 175.900 0.083 0.000 1.039 133 Y CA -0.601 57.511 58.100 0.020 0.000 1.109 133 Y CB 1.344 39.789 38.460 -0.025 0.000 1.201 133 Y HN 0.554 nan 8.280 nan 0.000 0.458 134 H N 2.462 121.654 119.070 0.203 0.000 2.710 134 H HA 0.680 5.241 4.556 0.008 0.000 0.361 134 H C -0.700 174.702 175.328 0.124 0.000 1.175 134 H CA -1.242 54.893 56.048 0.145 0.000 1.206 134 H CB 1.963 31.764 29.762 0.064 0.000 1.750 134 H HN 0.733 nan 8.280 nan 0.000 0.553 135 I N -0.655 120.025 120.570 0.182 0.000 2.607 135 I HA 0.785 4.961 4.170 0.010 0.000 0.305 135 I C -0.292 175.859 176.117 0.058 0.000 0.995 135 I CA -1.164 60.185 61.300 0.082 0.000 1.148 135 I CB 1.850 39.865 38.000 0.026 0.000 1.323 135 I HN 0.688 nan 8.210 nan 0.000 0.461 136 A N 4.556 127.395 122.820 0.033 0.000 2.294 136 A HA 0.708 5.033 4.320 0.010 0.000 0.330 136 A C -1.950 175.628 177.584 -0.011 0.000 1.133 136 A CA -1.834 50.216 52.037 0.022 0.000 0.836 136 A CB 0.425 19.443 19.000 0.029 0.000 1.190 136 A HN 0.690 nan 8.150 nan 0.000 0.492 137 P HA -0.145 nan 4.420 nan 0.000 0.221 137 P C 0.752 178.039 177.300 -0.023 0.000 1.145 137 P CA 1.520 64.603 63.100 -0.027 0.000 0.795 137 P CB 0.040 31.732 31.700 -0.014 0.000 0.775 138 N N -1.311 117.386 118.700 -0.006 0.000 2.398 138 N HA 0.057 4.803 4.740 0.010 0.000 0.188 138 N C 1.227 176.742 175.510 0.008 0.000 1.122 138 N CA 0.863 53.913 53.050 0.001 0.000 0.866 138 N CB -0.776 37.717 38.487 0.009 0.000 0.970 138 N HN 0.179 nan 8.380 nan 0.000 0.462 139 G N -0.443 108.359 108.800 0.004 0.000 2.176 139 G HA2 -0.226 3.740 3.960 0.010 0.000 0.232 139 G HA3 -0.226 3.740 3.960 0.010 0.000 0.232 139 G C -0.550 174.376 174.900 0.044 0.000 0.986 139 G CA 0.058 45.171 45.100 0.022 0.000 0.643 139 G HN 0.432 nan 8.290 nan 0.000 0.522 140 D N 0.066 120.487 120.400 0.035 0.000 2.357 140 D HA 0.357 5.003 4.640 0.010 0.000 0.242 140 D C 0.973 177.297 176.300 0.040 0.000 1.153 140 D CA 0.124 54.147 54.000 0.038 0.000 0.918 140 D CB 0.833 41.651 40.800 0.031 0.000 1.181 140 D HN 0.264 nan 8.370 nan 0.000 0.435 141 I N 1.955 122.547 120.570 0.036 0.000 2.308 141 I HA 0.080 4.256 4.170 0.010 0.000 0.293 141 I C 1.373 177.495 176.117 0.009 0.000 1.078 141 I CA -0.285 61.034 61.300 0.031 0.000 1.292 141 I CB 1.357 39.371 38.000 0.023 0.000 1.423 141 I HN 0.387 nan 8.210 nan 0.000 0.493 142 A N 6.317 129.111 122.820 -0.042 0.000 1.969 142 A HA -0.083 4.242 4.320 0.010 0.000 0.218 142 A C 0.955 178.494 177.584 -0.076 0.000 1.169 142 A CA 1.111 53.123 52.037 -0.040 0.000 0.635 142 A CB -0.349 18.669 19.000 0.030 0.000 0.810 142 A HN 0.811 nan 8.150 nan 0.000 0.445 143 N N -0.387 118.194 118.700 -0.199 0.000 2.653 143 N HA 0.420 5.166 4.740 0.010 0.000 0.294 143 N C -0.843 174.684 175.510 0.029 0.000 1.305 143 N CA -0.601 52.375 53.050 -0.123 0.000 0.827 143 N CB 0.810 39.133 38.487 -0.274 0.000 1.415 143 N HN 0.493 nan 8.380 nan 0.000 0.546 144 Q N -0.428 119.388 119.800 0.026 0.000 2.484 144 Q HA 0.661 5.007 4.340 0.010 0.000 0.285 144 Q C -1.234 174.735 176.000 -0.052 0.000 1.097 144 Q CA -1.006 54.860 55.803 0.105 0.000 0.802 144 Q CB 2.190 31.009 28.738 0.136 0.000 1.444 144 Q HN 0.532 nan 8.270 nan 0.000 0.429 145 L N 0.812 122.014 121.223 -0.034 0.000 2.333 145 L HA 0.454 4.800 4.340 0.010 0.000 0.263 145 L C -0.522 176.377 176.870 0.047 0.000 1.014 145 L CA -1.132 53.670 54.840 -0.064 0.000 0.820 145 L CB 2.076 44.026 42.059 -0.181 0.000 1.352 145 L HN 0.708 nan 8.230 nan 0.000 0.421 146 N N 0.792 119.517 118.700 0.041 0.000 3.124 146 N HA 0.027 4.772 4.740 0.010 0.000 0.284 146 N C 0.024 175.573 175.510 0.065 0.000 1.209 146 N CA -0.122 52.961 53.050 0.055 0.000 1.149 146 N CB 0.108 38.625 38.487 0.050 0.000 1.434 146 N HN 0.545 nan 8.380 nan 0.000 0.529 147 D N -0.198 120.253 120.400 0.086 0.000 2.417 147 D HA 0.100 4.746 4.640 0.010 0.000 0.207 147 D C 1.515 177.835 176.300 0.033 0.000 1.075 147 D CA 0.013 54.069 54.000 0.093 0.000 0.851 147 D CB -0.339 40.582 40.800 0.201 0.000 0.976 147 D HN 0.217 nan 8.370 nan 0.000 0.505 148 A N 1.347 124.185 122.820 0.030 0.000 1.917 148 A HA -0.024 4.302 4.320 0.010 0.000 0.219 148 A C 2.399 179.993 177.584 0.016 0.000 1.182 148 A CA 2.492 54.535 52.037 0.012 0.000 0.633 148 A CB -0.952 18.064 19.000 0.026 0.000 0.819 148 A HN 0.362 nan 8.150 nan 0.000 0.448 149 A N -0.497 122.338 122.820 0.024 0.000 1.898 149 A HA 0.239 4.565 4.320 0.010 0.000 0.216 149 A C 2.492 180.089 177.584 0.022 0.000 1.181 149 A CA 1.915 53.967 52.037 0.025 0.000 0.620 149 A CB -0.928 18.087 19.000 0.024 0.000 0.819 149 A HN 1.061 nan 8.150 nan 0.000 0.442 150 A N -0.081 122.752 122.820 0.021 0.000 1.930 150 A HA -0.013 4.313 4.320 0.010 0.000 0.217 150 A C 2.086 179.661 177.584 -0.015 0.000 1.175 150 A CA 1.379 53.426 52.037 0.017 0.000 0.627 150 A CB -0.571 18.458 19.000 0.047 0.000 0.815 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 I N -0.628 119.913 120.570 -0.048 0.000 2.179 151 I HA -0.260 3.916 4.170 0.010 0.000 0.242 151 I C 2.578 178.717 176.117 0.038 0.000 1.088 151 I CA 1.820 63.052 61.300 -0.114 0.000 1.357 151 I CB -0.330 37.539 38.000 -0.219 0.000 1.051 151 I HN 0.487 nan 8.210 nan 0.000 0.409 152 E N 0.535 120.798 120.200 0.105 0.000 2.077 152 E HA -0.212 4.144 4.350 0.010 0.000 0.193 152 E C 2.071 178.753 176.600 0.137 0.000 0.989 152 E CA 1.924 58.427 56.400 0.171 0.000 0.800 152 E CB 0.074 29.833 29.700 0.098 0.000 0.746 152 E HN 0.452 nan 8.360 nan 0.000 0.452 153 T N 0.045 114.637 114.554 0.062 0.000 2.777 153 T HA -0.113 4.243 4.350 0.010 0.000 0.266 153 T C 1.887 176.595 174.700 0.013 0.000 1.040 153 T CA 1.663 63.783 62.100 0.033 0.000 1.141 153 T CB -0.451 68.422 68.868 0.008 0.000 0.868 153 T HN 0.220 nan 8.240 nan 0.000 0.444 154 T N 0.565 115.099 114.554 -0.033 0.000 2.708 154 T HA -0.116 4.240 4.350 0.010 0.000 0.266 154 T C 1.623 176.271 174.700 -0.087 0.000 1.037 154 T CA 1.129 63.160 62.100 -0.115 0.000 1.146 154 T CB -0.572 68.169 68.868 -0.212 0.000 0.865 154 T HN 0.538 nan 8.240 nan 0.000 0.435 155 W N 1.642 122.941 121.300 -0.002 0.000 2.335 155 W HA -0.146 4.519 4.660 0.009 0.000 0.311 155 W C 2.751 179.265 176.519 -0.009 0.000 1.213 155 W CA 0.621 57.982 57.345 0.026 0.000 1.274 155 W CB -0.301 29.195 29.460 0.060 0.000 1.148 155 W HN 0.309 nan 8.180 nan 0.000 0.498 156 Q N -0.257 119.683 119.800 0.233 0.000 2.291 156 Q HA -0.151 4.195 4.340 0.010 0.000 0.206 156 Q C 1.793 177.820 176.000 0.045 0.000 0.976 156 Q CA 1.133 57.009 55.803 0.122 0.000 0.875 156 Q CB -0.218 28.572 28.738 0.086 0.000 0.927 156 Q HN 0.306 nan 8.270 nan 0.000 0.450 157 R N -0.006 120.490 120.500 -0.006 0.000 2.310 157 R HA 0.157 4.503 4.340 0.010 0.000 0.202 157 R C -0.213 175.990 176.300 -0.163 0.000 0.933 157 R CA -0.018 56.040 56.100 -0.070 0.000 1.054 157 R CB 0.326 30.577 30.300 -0.082 0.000 0.985 157 R HN 0.081 nan 8.270 nan 0.000 0.489 158 R N -0.318 120.035 120.500 -0.245 0.000 3.423 158 R HA -0.132 4.214 4.340 0.010 0.000 0.271 158 R C -1.242 174.448 176.300 -1.016 0.000 1.093 158 R CA 0.361 56.036 56.100 -0.709 0.000 0.730 158 R CB -2.021 28.060 30.300 -0.364 0.000 1.190 158 R HN -0.007 nan 8.270 nan 0.000 0.437 159 V N 0.070 119.577 119.914 -0.679 0.000 2.789 159 V HA 0.312 4.437 4.120 0.010 0.000 0.311 159 V C 0.496 176.396 176.094 -0.324 0.000 1.073 159 V CA -0.664 61.389 62.300 -0.412 0.000 0.921 159 V CB 2.512 34.194 31.823 -0.235 0.000 1.009 159 V HN 0.184 nan 8.190 nan 0.000 0.426 160 T N 6.374 120.839 114.554 -0.148 0.000 2.737 160 T HA 0.306 4.662 4.350 0.010 0.000 0.296 160 T C -2.571 171.946 174.700 -0.305 0.000 0.922 160 T CA -0.899 61.061 62.100 -0.234 0.000 1.079 160 T CB 0.944 69.835 68.868 0.038 0.000 0.892 160 T HN 0.451 nan 8.240 nan 0.000 0.514 161 P HA 0.345 nan 4.420 nan 0.000 0.282 161 P C -0.857 176.503 177.300 0.099 0.000 1.262 161 P CA -0.404 62.572 63.100 -0.206 0.000 0.773 161 P CB 0.629 32.116 31.700 -0.355 0.000 0.879 162 L N 2.612 123.915 121.223 0.134 0.000 2.329 162 L HA 0.681 5.027 4.340 0.010 0.000 0.279 162 L C 0.638 177.392 176.870 -0.194 0.000 1.014 162 L CA -1.205 53.661 54.840 0.043 0.000 0.814 162 L CB 1.871 43.971 42.059 0.069 0.000 1.257 162 L HN 0.295 nan 8.230 nan 0.000 0.424 163 A N 1.656 124.071 122.820 -0.673 0.000 2.320 163 A HA 0.549 4.874 4.320 0.010 0.000 0.287 163 A C 0.058 177.449 177.584 -0.323 0.000 1.181 163 A CA -0.247 51.289 52.037 -0.834 0.000 0.831 163 A CB 0.128 18.387 19.000 -1.235 0.000 1.102 163 A HN 0.672 nan 8.150 nan 0.000 0.513 164 T N 4.246 118.684 114.554 -0.193 0.000 2.780 164 T HA 0.439 4.795 4.350 0.010 0.000 0.294 164 T C 0.022 174.695 174.700 -0.045 0.000 0.949 164 T CA 0.003 61.973 62.100 -0.216 0.000 1.074 164 T CB 0.186 68.692 68.868 -0.604 0.000 0.910 164 T HN 0.387 nan 8.240 nan 0.000 0.501 165 I N 4.493 125.060 120.570 -0.005 0.000 2.362 165 I HA 0.406 4.582 4.170 0.010 0.000 0.289 165 I C 0.807 177.127 176.117 0.338 0.000 0.994 165 I CA -0.707 60.690 61.300 0.163 0.000 1.158 165 I CB 0.847 38.921 38.000 0.122 0.000 1.315 165 I HN 0.709 nan 8.210 nan 0.000 0.451 166 T N 1.814 116.645 114.554 0.462 0.000 2.907 166 T HA 0.437 4.793 4.350 0.010 0.000 0.290 166 T C 0.183 175.141 174.700 0.430 0.000 1.066 166 T CA -0.853 61.593 62.100 0.576 0.000 1.012 166 T CB 2.020 71.156 68.868 0.446 0.000 1.184 166 T HN 0.547 nan 8.240 nan 0.000 0.522 167 N N 1.499 120.394 118.700 0.324 0.000 2.558 167 N HA 0.187 4.933 4.740 0.010 0.000 0.281 167 N C -0.422 175.117 175.510 0.049 0.000 1.219 167 N CA -0.473 52.610 53.050 0.056 0.000 0.942 167 N CB -0.393 37.998 38.487 -0.160 0.000 1.241 167 N HN 0.593 nan 8.380 nan 0.000 0.511 168 L N 0.822 122.015 121.223 -0.049 0.000 2.371 168 L HA 0.300 4.646 4.340 0.010 0.000 0.272 168 L C 1.011 177.724 176.870 -0.263 0.000 1.124 168 L CA -0.118 54.533 54.840 -0.315 0.000 0.816 168 L CB 1.081 42.888 42.059 -0.419 0.000 1.129 168 L HN 0.314 nan 8.230 nan 0.000 0.448 169 T N -2.138 112.264 114.554 -0.253 0.000 2.718 169 T HA 0.252 4.608 4.350 0.010 0.000 0.267 169 T C 0.911 175.486 174.700 -0.209 0.000 0.957 169 T CA -0.552 61.423 62.100 -0.208 0.000 1.025 169 T CB 1.265 70.065 68.868 -0.113 0.000 1.355 169 T HN 0.356 nan 8.240 nan 0.000 0.572 170 S N -0.086 115.526 115.700 -0.146 0.000 2.383 170 S HA 0.112 4.588 4.470 0.010 0.000 0.227 170 S C 1.905 176.446 174.600 -0.098 0.000 1.026 170 S CA 1.151 59.281 58.200 -0.116 0.000 0.981 170 S CB -0.793 62.359 63.200 -0.079 0.000 0.818 170 S HN 0.953 nan 8.310 nan 0.000 0.472 171 G N 0.145 108.895 108.800 -0.084 0.000 3.371 171 G HA2 0.520 4.486 3.960 0.010 0.000 0.248 171 G HA3 0.520 4.486 3.960 0.010 0.000 0.248 171 G C 0.551 175.414 174.900 -0.062 0.000 1.161 171 G CA 0.219 45.282 45.100 -0.062 0.000 0.796 171 G HN 0.775 nan 8.290 nan 0.000 0.539 172 G N -0.233 108.498 108.800 -0.115 0.000 2.416 172 G HA2 -0.071 3.895 3.960 0.010 0.000 0.203 172 G HA3 -0.071 3.895 3.960 0.010 0.000 0.203 172 G C -0.548 174.238 174.900 -0.190 0.000 1.227 172 G CA -1.030 43.981 45.100 -0.148 0.000 1.041 172 G HN 0.232 nan 8.290 nan 0.000 0.546 173 F N 1.592 121.542 119.950 0.001 0.000 2.467 173 F HA 0.543 5.073 4.527 0.007 0.000 0.362 173 F C 1.230 177.017 175.800 -0.022 0.000 1.090 173 F CA 0.696 58.700 58.000 0.006 0.000 1.202 173 F CB 1.796 40.818 39.000 0.036 0.000 1.113 173 F HN 0.410 nan 8.300 nan 0.000 0.541 174 S N 2.463 118.229 115.700 0.109 0.000 2.404 174 S HA 0.070 4.546 4.470 0.010 0.000 0.309 174 S C 1.140 175.748 174.600 0.013 0.000 1.076 174 S CA -0.433 57.784 58.200 0.029 0.000 1.095 174 S CB 0.793 63.982 63.200 -0.019 0.000 0.972 174 S HN 0.838 nan 8.310 nan 0.000 0.484 175 T N 3.682 118.241 114.554 0.009 0.000 2.962 175 T HA -0.025 4.330 4.350 0.010 0.000 0.270 175 T C 1.176 175.854 174.700 -0.037 0.000 1.088 175 T CA 1.630 63.719 62.100 -0.019 0.000 1.127 175 T CB -0.108 68.748 68.868 -0.020 0.000 0.883 175 T HN 0.707 nan 8.240 nan 0.000 0.493 176 E N 0.449 120.626 120.200 -0.038 0.000 2.102 176 E HA 0.231 4.586 4.350 0.010 0.000 0.190 176 E C 2.120 178.715 176.600 -0.008 0.000 0.971 176 E CA 0.531 56.913 56.400 -0.030 0.000 0.821 176 E CB -0.140 29.534 29.700 -0.043 0.000 0.777 176 E HN 0.484 nan 8.360 nan 0.000 0.460 177 I N 0.277 120.821 120.570 -0.043 0.000 2.163 177 I HA -0.250 3.926 4.170 0.010 0.000 0.243 177 I C 2.332 178.369 176.117 -0.133 0.000 1.085 177 I CA 0.902 62.160 61.300 -0.070 0.000 1.347 177 I CB -0.211 37.746 38.000 -0.071 0.000 1.044 177 I HN 0.066 nan 8.210 nan 0.000 0.408 178 V N 0.318 120.113 119.914 -0.199 0.000 2.515 178 V HA -0.333 3.793 4.120 0.010 0.000 0.250 178 V C 2.445 178.415 176.094 -0.207 0.000 1.058 178 V CA 2.281 64.379 62.300 -0.336 0.000 1.064 178 V CB -0.585 30.944 31.823 -0.490 0.000 0.675 178 V HN 0.501 nan 8.190 nan 0.000 0.461 179 H N -0.095 118.866 119.070 -0.182 0.000 2.353 179 H HA -0.159 4.392 4.556 -0.009 0.000 0.300 179 H C 2.312 177.580 175.328 -0.100 0.000 1.090 179 H CA 2.378 58.350 56.048 -0.126 0.000 1.327 179 H CB 0.035 29.741 29.762 -0.093 0.000 1.383 179 H HN 0.521 nan 8.280 nan 0.000 0.508 180 Q N -0.581 119.217 119.800 -0.004 0.000 2.167 180 Q HA -0.088 4.258 4.340 0.010 0.000 0.202 180 Q C 2.400 178.344 176.000 -0.094 0.000 0.970 180 Q CA 1.325 57.107 55.803 -0.034 0.000 0.855 180 Q CB 0.284 29.020 28.738 -0.003 0.000 0.911 180 Q HN 0.356 nan 8.270 nan 0.000 0.438 181 V N 0.724 120.557 119.914 -0.134 0.000 2.302 181 V HA -0.205 3.921 4.120 0.010 0.000 0.243 181 V C 2.038 178.040 176.094 -0.152 0.000 1.036 181 V CA 1.335 63.546 62.300 -0.147 0.000 1.020 181 V CB -0.341 31.351 31.823 -0.218 0.000 0.657 181 V HN 0.355 nan 8.190 nan 0.000 0.453 182 L N 0.366 121.471 121.223 -0.197 0.000 2.362 182 L HA -0.088 4.257 4.340 0.010 0.000 0.219 182 L C 1.905 178.695 176.870 -0.133 0.000 1.134 182 L CA 1.167 55.920 54.840 -0.146 0.000 0.807 182 L CB -0.465 41.508 42.059 -0.143 0.000 0.927 182 L HN 0.459 nan 8.230 nan 0.000 0.447 183 N N -0.657 117.926 118.700 -0.195 0.000 2.220 183 N HA -0.009 4.737 4.740 0.010 0.000 0.195 183 N C 0.229 175.689 175.510 -0.084 0.000 1.123 183 N CA 0.068 53.018 53.050 -0.168 0.000 0.874 183 N CB 0.362 38.679 38.487 -0.283 0.000 0.995 183 N HN 0.156 nan 8.380 nan 0.000 0.498 184 N N 1.763 120.424 118.700 -0.065 0.000 2.501 184 N HA 0.243 4.989 4.740 0.010 0.000 0.245 184 N C -2.035 173.472 175.510 -0.005 0.000 0.974 184 N CA -2.077 50.956 53.050 -0.028 0.000 0.941 184 N CB 1.773 40.246 38.487 -0.024 0.000 1.122 184 N HN -0.161 nan 8.380 nan 0.000 0.507 185 P HA -0.090 nan 4.420 nan 0.000 0.218 185 P C 0.807 178.128 177.300 0.035 0.000 1.148 185 P CA 1.351 64.467 63.100 0.028 0.000 0.822 185 P CB 0.295 32.008 31.700 0.021 0.000 0.784 186 T N -0.756 113.813 114.554 0.024 0.000 2.746 186 T HA -0.117 4.239 4.350 0.010 0.000 0.267 186 T C 1.925 176.645 174.700 0.035 0.000 1.039 186 T CA 1.599 63.715 62.100 0.026 0.000 1.142 186 T CB -0.900 67.979 68.868 0.018 0.000 0.866 186 T HN 0.063 nan 8.240 nan 0.000 0.444 187 A N 2.470 125.306 122.820 0.026 0.000 1.897 187 A HA -0.094 4.232 4.320 0.010 0.000 0.215 187 A C 2.356 179.971 177.584 0.052 0.000 1.181 187 A CA 1.476 53.527 52.037 0.024 0.000 0.620 187 A CB -0.475 18.522 19.000 -0.005 0.000 0.821 187 A HN 0.648 nan 8.150 nan 0.000 0.443 188 R N -1.329 119.214 120.500 0.070 0.000 2.153 188 R HA -0.004 4.342 4.340 0.010 0.000 0.218 188 R C 1.667 178.111 176.300 0.240 0.000 1.072 188 R CA 1.653 57.855 56.100 0.170 0.000 0.990 188 R CB -1.068 29.354 30.300 0.202 0.000 0.889 188 R HN 0.257 nan 8.270 nan 0.000 0.452 189 T N 1.493 116.131 114.554 0.140 0.000 2.777 189 T HA -0.134 4.222 4.350 0.010 0.000 0.266 189 T C 1.518 176.276 174.700 0.096 0.000 1.040 189 T CA 1.672 63.834 62.100 0.103 0.000 1.141 189 T CB -0.410 68.494 68.868 0.060 0.000 0.868 189 T HN 0.363 nan 8.240 nan 0.000 0.444 190 N N 1.185 119.936 118.700 0.085 0.000 2.104 190 N HA -0.091 4.655 4.740 0.010 0.000 0.190 190 N C 1.735 177.306 175.510 0.102 0.000 1.024 190 N CA 0.984 54.079 53.050 0.075 0.000 0.853 190 N CB -0.565 37.955 38.487 0.055 0.000 1.008 190 N HN 0.210 nan 8.380 nan 0.000 0.424 191 L N 0.085 121.395 121.223 0.145 0.000 2.046 191 L HA -0.014 4.331 4.340 0.010 0.000 0.208 191 L C 2.159 179.173 176.870 0.240 0.000 1.077 191 L CA 1.259 56.222 54.840 0.204 0.000 0.747 191 L CB -0.816 41.394 42.059 0.251 0.000 0.896 191 L HN 0.054 nan 8.230 nan 0.000 0.432 192 V N 0.444 120.510 119.914 0.253 0.000 2.287 192 V HA -0.314 3.812 4.120 0.010 0.000 0.248 192 V C 2.427 178.578 176.094 0.095 0.000 1.053 192 V CA 2.023 64.405 62.300 0.135 0.000 1.027 192 V CB -0.840 31.018 31.823 0.059 0.000 0.646 192 V HN 0.541 nan 8.190 nan 0.000 0.447 193 N N 0.507 119.259 118.700 0.087 0.000 2.142 193 N HA -0.122 4.624 4.740 0.010 0.000 0.186 193 N C 1.666 177.241 175.510 0.108 0.000 1.023 193 N CA 1.320 54.419 53.050 0.082 0.000 0.852 193 N CB -0.573 37.946 38.487 0.053 0.000 0.998 193 N HN 0.471 nan 8.380 nan 0.000 0.424 194 N N 1.234 119.985 118.700 0.085 0.000 2.166 194 N HA -0.030 4.716 4.740 0.010 0.000 0.186 194 N C 1.924 177.445 175.510 0.018 0.000 1.019 194 N CA 0.477 53.560 53.050 0.055 0.000 0.856 194 N CB -0.271 38.247 38.487 0.051 0.000 0.993 194 N HN 0.309 nan 8.380 nan 0.000 0.426 195 I N -0.176 120.414 120.570 0.035 0.000 2.226 195 I HA -0.294 3.882 4.170 0.010 0.000 0.245 195 I C 2.160 178.227 176.117 -0.083 0.000 1.100 195 I CA 0.953 62.233 61.300 -0.033 0.000 1.374 195 I CB -0.242 37.765 38.000 0.012 0.000 1.057 195 I HN 0.085 nan 8.210 nan 0.000 0.413 196 Y N 1.882 122.110 120.300 -0.121 0.000 2.145 196 Y HA -0.318 4.237 4.550 0.009 0.000 0.286 196 Y C 2.203 178.014 175.900 -0.147 0.000 1.145 196 Y CA 1.865 59.867 58.100 -0.163 0.000 1.148 196 Y CB -0.168 38.244 38.460 -0.081 0.000 0.981 196 Y HN 0.190 nan 8.280 nan 0.000 0.507 197 D N 0.130 120.548 120.400 0.029 0.000 2.178 197 D HA -0.184 4.461 4.640 0.010 0.000 0.201 197 D C 2.116 178.351 176.300 -0.107 0.000 0.980 197 D CA 1.188 55.179 54.000 -0.015 0.000 0.842 197 D CB -0.454 40.375 40.800 0.049 0.000 0.948 197 D HN 0.384 nan 8.370 nan 0.000 0.472 198 L N 0.714 121.854 121.223 -0.138 0.000 1.994 198 L HA -0.157 4.189 4.340 0.010 0.000 0.208 198 L C 2.429 179.224 176.870 -0.125 0.000 1.071 198 L CA 1.219 55.963 54.840 -0.161 0.000 0.745 198 L CB -0.350 41.539 42.059 -0.283 0.000 0.892 198 L HN 0.043 nan 8.230 nan 0.000 0.431 199 V N -4.940 114.817 119.914 -0.263 0.000 2.667 199 V HA -0.097 4.028 4.120 0.010 0.000 0.252 199 V C 2.242 178.167 176.094 -0.281 0.000 1.065 199 V CA 1.731 63.877 62.300 -0.257 0.000 1.083 199 V CB -0.657 30.818 31.823 -0.580 0.000 0.692 199 V HN 0.373 nan 8.190 nan 0.000 0.468 200 S N 0.702 116.143 115.700 -0.431 0.000 2.362 200 S HA -0.091 4.385 4.470 0.010 0.000 0.221 200 S C 2.022 176.592 174.600 -0.050 0.000 1.032 200 S CA 1.794 59.866 58.200 -0.213 0.000 0.973 200 S CB -0.392 62.598 63.200 -0.350 0.000 0.849 200 S HN 0.765 nan 8.310 nan 0.000 0.465 201 T N 2.341 116.862 114.554 -0.056 0.000 2.701 201 T HA -0.003 4.353 4.350 0.010 0.000 0.263 201 T C 1.852 176.560 174.700 0.014 0.000 1.040 201 T CA 0.866 62.963 62.100 -0.004 0.000 1.147 201 T CB -0.128 68.741 68.868 0.002 0.000 0.865 201 T HN 0.213 nan 8.240 nan 0.000 0.426 202 R N 0.629 121.141 120.500 0.021 0.000 2.236 202 R HA 0.143 4.488 4.340 0.010 0.000 0.208 202 R C 1.723 178.001 176.300 -0.037 0.000 1.036 202 R CA 0.749 56.851 56.100 0.003 0.000 1.001 202 R CB -0.343 29.984 30.300 0.045 0.000 0.896 202 R HN 0.585 nan 8.270 nan 0.000 0.464 203 G N 0.809 109.642 108.800 0.055 0.000 2.142 203 G HA2 -0.271 3.694 3.960 0.010 0.000 0.225 203 G HA3 -0.271 3.694 3.960 0.010 0.000 0.225 203 G C -0.340 174.779 174.900 0.365 0.000 1.015 203 G CA -0.241 44.967 45.100 0.180 0.000 0.716 203 G HN 0.224 nan 8.290 nan 0.000 0.508 204 Y N -0.349 120.123 120.300 0.286 0.000 2.379 204 Y HA 0.417 4.973 4.550 0.011 0.000 0.337 204 Y C 1.854 178.037 175.900 0.473 0.000 1.238 204 Y CA 1.099 59.353 58.100 0.256 0.000 1.405 204 Y CB 1.137 39.637 38.460 0.067 0.000 1.310 204 Y HN 0.089 nan 8.280 nan 0.000 0.569 205 G N 0.040 109.175 108.800 0.559 0.000 2.985 205 G HA2 0.433 4.399 3.960 0.010 0.000 0.209 205 G HA3 0.433 4.399 3.960 0.010 0.000 0.209 205 G C 0.395 175.576 174.900 0.467 0.000 1.165 205 G CA 0.583 46.038 45.100 0.592 0.000 0.776 205 G HN 1.059 nan 8.290 nan 0.000 0.541 206 G N -1.781 107.234 108.800 0.359 0.000 2.351 206 G HA2 0.379 4.345 3.960 0.010 0.000 0.279 206 G HA3 0.379 4.345 3.960 0.010 0.000 0.279 206 G C -2.045 172.863 174.900 0.014 0.000 1.297 206 G CA -0.084 45.138 45.100 0.203 0.000 0.886 206 G HN 0.563 nan 8.290 nan 0.000 0.493 207 V N -0.235 119.660 119.914 -0.032 0.000 2.971 207 V HA 0.753 4.879 4.120 0.010 0.000 0.309 207 V C -0.498 175.532 176.094 -0.106 0.000 1.130 207 V CA -0.489 61.739 62.300 -0.120 0.000 0.964 207 V CB 2.411 34.145 31.823 -0.148 0.000 1.029 207 V HN 0.977 nan 8.190 nan 0.000 0.427 208 T N 5.830 120.315 114.554 -0.115 0.000 2.788 208 T HA 0.499 4.855 4.350 0.010 0.000 0.296 208 T C -0.276 174.337 174.700 -0.145 0.000 1.009 208 T CA -0.264 61.768 62.100 -0.114 0.000 0.949 208 T CB 0.478 69.356 68.868 0.017 0.000 0.946 208 T HN 0.289 nan 8.240 nan 0.000 0.453 209 I N 3.647 124.105 120.570 -0.186 0.000 2.396 209 I HA 0.184 4.360 4.170 0.010 0.000 0.289 209 I C 0.462 176.503 176.117 -0.126 0.000 1.056 209 I CA -0.165 60.983 61.300 -0.254 0.000 1.365 209 I CB 0.700 38.505 38.000 -0.325 0.000 1.407 209 I HN 0.640 nan 8.210 nan 0.000 0.509 210 D N 7.428 127.819 120.400 -0.015 0.000 2.517 210 D HA 0.234 4.879 4.640 0.010 0.000 0.301 210 D C -0.971 175.601 176.300 0.453 0.000 1.202 210 D CA -0.302 53.812 54.000 0.191 0.000 0.910 210 D CB 0.080 41.029 40.800 0.247 0.000 1.021 210 D HN -0.025 nan 8.370 nan 0.000 0.499 211 F N 1.520 121.597 119.950 0.212 0.000 2.391 211 F HA 0.427 4.963 4.527 0.015 0.000 0.359 211 F C 0.996 176.822 175.800 0.044 0.000 1.122 211 F CA -0.938 57.137 58.000 0.125 0.000 1.120 211 F CB 0.760 39.742 39.000 -0.030 0.000 1.142 211 F HN 0.091 nan 8.300 nan 0.000 0.483 212 E N 1.498 121.747 120.200 0.081 0.000 2.235 212 E HA 0.372 4.728 4.350 0.010 0.000 0.265 212 E C -0.570 176.018 176.600 -0.021 0.000 0.940 212 E CA -0.849 55.453 56.400 -0.163 0.000 0.819 212 E CB 1.325 30.447 29.700 -0.963 0.000 1.206 212 E HN 0.459 nan 8.360 nan 0.000 0.409 213 Q N -0.678 119.146 119.800 0.040 0.000 2.468 213 Q HA -0.164 4.182 4.340 0.010 0.000 0.289 213 Q C -0.774 175.222 176.000 -0.006 0.000 1.299 213 Q CA -0.072 55.764 55.803 0.055 0.000 0.838 213 Q CB -1.520 27.243 28.738 0.041 0.000 1.195 213 Q HN 0.207 nan 8.270 nan 0.000 0.456 214 V N 2.038 121.905 119.914 -0.078 0.000 2.479 214 V HA 0.073 4.199 4.120 0.010 0.000 0.281 214 V C 1.073 177.044 176.094 -0.205 0.000 1.031 214 V CA 0.644 62.771 62.300 -0.289 0.000 1.038 214 V CB 1.167 32.562 31.823 -0.714 0.000 0.981 214 V HN 0.485 nan 8.190 nan 0.000 0.478 215 S N 4.841 120.478 115.700 -0.104 0.000 2.573 215 S HA 0.297 4.773 4.470 0.010 0.000 0.277 215 S C 1.344 175.911 174.600 -0.054 0.000 1.346 215 S CA -0.019 58.157 58.200 -0.039 0.000 1.034 215 S CB 1.356 64.563 63.200 0.011 0.000 0.879 215 S HN 1.029 nan 8.310 nan 0.000 0.528 216 A N 2.470 125.275 122.820 -0.025 0.000 2.067 216 A HA 0.223 4.549 4.320 0.010 0.000 0.219 216 A C 2.276 179.858 177.584 -0.004 0.000 1.158 216 A CA 1.343 53.365 52.037 -0.026 0.000 0.661 216 A CB -1.349 17.644 19.000 -0.012 0.000 0.801 216 A HN 1.352 nan 8.150 nan 0.000 0.452 217 A N -0.444 122.388 122.820 0.020 0.000 2.066 217 A HA -0.022 4.303 4.320 0.010 0.000 0.218 217 A C 1.082 178.686 177.584 0.035 0.000 1.157 217 A CA 1.356 53.416 52.037 0.038 0.000 0.670 217 A CB -0.196 18.846 19.000 0.070 0.000 0.804 217 A HN 0.347 nan 8.150 nan 0.000 0.453 218 D N -0.947 119.468 120.400 0.024 0.000 2.395 218 D HA 0.070 4.716 4.640 0.010 0.000 0.226 218 D C 1.556 177.880 176.300 0.040 0.000 1.146 218 D CA -0.024 53.980 54.000 0.006 0.000 0.830 218 D CB -0.047 40.735 40.800 -0.030 0.000 0.958 218 D HN 0.521 nan 8.370 nan 0.000 0.501 219 R N 0.702 121.225 120.500 0.038 0.000 2.066 219 R HA -0.116 4.230 4.340 0.010 0.000 0.232 219 R C 0.650 177.018 176.300 0.114 0.000 1.131 219 R CA 1.255 57.397 56.100 0.070 0.000 0.955 219 R CB 0.231 30.555 30.300 0.039 0.000 0.851 219 R HN -0.082 nan 8.270 nan 0.000 0.432 220 D N 0.479 120.926 120.400 0.077 0.000 2.234 220 D HA -0.049 4.597 4.640 0.010 0.000 0.205 220 D C 1.964 178.316 176.300 0.087 0.000 0.962 220 D CA 0.688 54.729 54.000 0.068 0.000 0.855 220 D CB 0.051 40.876 40.800 0.042 0.000 0.951 220 D HN 0.276 nan 8.370 nan 0.000 0.500 221 L N -0.430 120.853 121.223 0.101 0.000 2.156 221 L HA -0.042 4.304 4.340 0.010 0.000 0.208 221 L C 2.271 179.287 176.870 0.243 0.000 1.095 221 L CA 0.595 55.507 54.840 0.121 0.000 0.770 221 L CB -0.320 41.773 42.059 0.057 0.000 0.914 221 L HN 0.006 nan 8.230 nan 0.000 0.439 222 F N 0.760 120.755 119.950 0.075 0.000 2.113 222 F HA -0.243 4.291 4.527 0.012 0.000 0.297 222 F C 2.511 178.425 175.800 0.190 0.000 1.103 222 F CA 1.524 59.617 58.000 0.154 0.000 1.248 222 F CB 0.054 39.103 39.000 0.081 0.000 0.999 222 F HN -0.027 nan 8.300 nan 0.000 0.475 223 T N -0.191 114.391 114.554 0.046 0.000 2.684 223 T HA -0.173 4.183 4.350 0.010 0.000 0.267 223 T C 2.023 176.695 174.700 -0.046 0.000 1.036 223 T CA 1.351 63.402 62.100 -0.082 0.000 1.148 223 T CB -1.141 67.713 68.868 -0.024 0.000 0.863 223 T HN 0.491 nan 8.240 nan 0.000 0.436 224 G N 0.831 109.655 108.800 0.040 0.000 2.418 224 G HA2 -0.199 3.766 3.960 0.010 0.000 0.217 224 G HA3 -0.199 3.766 3.960 0.010 0.000 0.217 224 G C 1.370 176.308 174.900 0.063 0.000 1.158 224 G CA 0.663 45.789 45.100 0.042 0.000 0.771 224 G HN 0.502 nan 8.290 nan 0.000 0.545 225 F N 1.302 121.263 119.950 0.017 0.000 2.126 225 F HA 0.007 4.543 4.527 0.015 0.000 0.299 225 F C 2.296 178.082 175.800 -0.024 0.000 1.096 225 F CA 1.248 59.275 58.000 0.044 0.000 1.255 225 F CB -0.225 38.876 39.000 0.169 0.000 0.997 225 F HN 0.063 nan 8.300 nan 0.000 0.479 226 L N 0.054 121.073 121.223 -0.340 0.000 2.156 226 L HA -0.119 4.227 4.340 0.010 0.000 0.208 226 L C 2.699 179.362 176.870 -0.346 0.000 1.095 226 L CA 1.347 55.897 54.840 -0.484 0.000 0.770 226 L CB -0.668 41.133 42.059 -0.429 0.000 0.914 226 L HN 0.135 nan 8.230 nan 0.000 0.439 227 R N 0.095 120.459 120.500 -0.228 0.000 2.075 227 R HA -0.200 4.146 4.340 0.010 0.000 0.232 227 R C 2.320 178.521 176.300 -0.164 0.000 1.126 227 R CA 1.479 57.482 56.100 -0.163 0.000 0.963 227 R CB -0.157 30.082 30.300 -0.103 0.000 0.858 227 R HN 0.346 nan 8.270 nan 0.000 0.435 228 Q N 0.071 119.765 119.800 -0.176 0.000 2.167 228 Q HA -0.152 4.194 4.340 0.010 0.000 0.202 228 Q C 2.017 177.894 176.000 -0.204 0.000 0.970 228 Q CA 1.185 56.899 55.803 -0.148 0.000 0.855 228 Q CB 0.073 28.758 28.738 -0.088 0.000 0.911 228 Q HN 0.319 nan 8.270 nan 0.000 0.438 229 L N 0.684 121.693 121.223 -0.358 0.000 2.072 229 L HA -0.124 4.222 4.340 0.010 0.000 0.205 229 L C 2.408 179.158 176.870 -0.200 0.000 1.079 229 L CA 1.669 56.304 54.840 -0.341 0.000 0.752 229 L CB -0.501 41.200 42.059 -0.596 0.000 0.906 229 L HN 0.075 nan 8.230 nan 0.000 0.436 230 R N 0.167 120.547 120.500 -0.199 0.000 2.096 230 R HA -0.205 4.140 4.340 0.010 0.000 0.240 230 R C 1.865 178.118 176.300 -0.077 0.000 1.139 230 R CA 2.215 58.239 56.100 -0.126 0.000 0.952 230 R CB -0.964 29.254 30.300 -0.137 0.000 0.854 230 R HN 0.397 nan 8.270 nan 0.000 0.436 231 D N -0.305 120.043 120.400 -0.087 0.000 2.104 231 D HA -0.170 4.476 4.640 0.010 0.000 0.194 231 D C 1.983 178.254 176.300 -0.048 0.000 0.994 231 D CA 1.538 55.500 54.000 -0.064 0.000 0.830 231 D CB -0.304 40.454 40.800 -0.070 0.000 0.959 231 D HN 0.190 nan 8.370 nan 0.000 0.452 232 R N 0.194 120.658 120.500 -0.060 0.000 2.081 232 R HA 0.006 4.351 4.340 0.010 0.000 0.235 232 R C 2.360 178.700 176.300 0.066 0.000 1.131 232 R CA 0.838 56.901 56.100 -0.061 0.000 0.960 232 R CB -0.370 29.881 30.300 -0.080 0.000 0.856 232 R HN 0.177 nan 8.270 nan 0.000 0.436 233 L N 0.076 121.371 121.223 0.119 0.000 2.095 233 L HA -0.093 4.253 4.340 0.010 0.000 0.204 233 L C 2.603 179.630 176.870 0.262 0.000 1.080 233 L CA 1.411 56.415 54.840 0.273 0.000 0.759 233 L CB -0.462 41.693 42.059 0.161 0.000 0.914 233 L HN 0.371 nan 8.230 nan 0.000 0.439 234 Q N 0.475 120.342 119.800 0.112 0.000 2.230 234 Q HA -0.113 4.233 4.340 0.010 0.000 0.202 234 Q C 2.110 178.141 176.000 0.052 0.000 0.963 234 Q CA 1.375 57.216 55.803 0.063 0.000 0.866 234 Q CB -0.175 28.568 28.738 0.008 0.000 0.931 234 Q HN 0.351 nan 8.270 nan 0.000 0.452 235 A N 1.163 124.019 122.820 0.061 0.000 1.933 235 A HA -0.039 4.287 4.320 0.010 0.000 0.218 235 A C 2.239 179.876 177.584 0.087 0.000 1.175 235 A CA 1.391 53.453 52.037 0.043 0.000 0.628 235 A CB -1.080 17.921 19.000 0.002 0.000 0.814 235 A HN 0.577 nan 8.150 nan 0.000 0.444 236 G N -2.287 106.648 108.800 0.225 0.000 2.985 236 G HA2 0.374 4.340 3.960 0.010 0.000 0.209 236 G HA3 0.374 4.340 3.960 0.010 0.000 0.209 236 G C 1.132 175.926 174.900 -0.177 0.000 1.165 236 G CA 0.513 45.761 45.100 0.246 0.000 0.776 236 G HN 1.625 nan 8.290 nan 0.000 0.541 237 G N -1.041 107.702 108.800 -0.096 0.000 2.162 237 G HA2 -0.313 3.653 3.960 0.010 0.000 0.260 237 G HA3 -0.313 3.653 3.960 0.010 0.000 0.260 237 G C 0.164 174.946 174.900 -0.196 0.000 0.976 237 G CA 0.270 45.265 45.100 -0.175 0.000 0.655 237 G HN 0.487 nan 8.290 nan 0.000 0.533 238 Y N -0.179 120.174 120.300 0.088 0.000 2.319 238 Y HA 0.478 5.034 4.550 0.010 0.000 0.328 238 Y C 1.141 177.080 175.900 0.064 0.000 1.133 238 Y CA -0.856 57.297 58.100 0.088 0.000 1.265 238 Y CB 1.245 39.750 38.460 0.075 0.000 1.218 238 Y HN 0.062 nan 8.280 nan 0.000 0.508 239 V N 4.768 124.819 119.914 0.229 0.000 2.686 239 V HA 0.078 4.204 4.120 0.010 0.000 0.295 239 V C -0.288 175.860 176.094 0.091 0.000 1.055 239 V CA -0.546 61.845 62.300 0.152 0.000 1.050 239 V CB 1.186 33.125 31.823 0.193 0.000 0.984 239 V HN 0.492 nan 8.190 nan 0.000 0.482 240 L N 5.548 126.783 121.223 0.021 0.000 2.298 240 L HA 0.732 5.077 4.340 0.010 0.000 0.284 240 L C 0.132 176.934 176.870 -0.113 0.000 1.013 240 L CA 0.356 55.157 54.840 -0.065 0.000 0.824 240 L CB 1.472 43.464 42.059 -0.112 0.000 1.221 240 L HN 0.941 nan 8.230 nan 0.000 0.418 241 T N 2.914 117.358 114.554 -0.183 0.000 2.916 241 T HA 0.759 5.115 4.350 0.010 0.000 0.292 241 T C -0.637 173.804 174.700 -0.431 0.000 1.064 241 T CA -0.709 61.156 62.100 -0.392 0.000 1.011 241 T CB 1.601 70.087 68.868 -0.636 0.000 1.152 241 T HN 0.675 nan 8.240 nan 0.000 0.510 242 I N 0.645 120.882 120.570 -0.555 0.000 2.656 242 I HA 0.670 4.846 4.170 0.010 0.000 0.292 242 I C -1.115 174.827 176.117 -0.292 0.000 1.144 242 I CA -1.235 59.866 61.300 -0.331 0.000 1.038 242 I CB 1.851 39.719 38.000 -0.219 0.000 1.244 242 I HN 1.062 nan 8.210 nan 0.000 0.420 243 A N 7.464 130.215 122.820 -0.115 0.000 2.260 243 A HA 0.667 4.993 4.320 0.010 0.000 0.308 243 A C -0.705 176.825 177.584 -0.090 0.000 1.254 243 A CA -0.383 51.626 52.037 -0.048 0.000 0.874 243 A CB 0.640 19.649 19.000 0.015 0.000 1.153 243 A HN 0.769 nan 8.150 nan 0.000 0.527 244 V N 0.485 120.307 119.914 -0.153 0.000 2.864 244 V HA 0.812 4.938 4.120 0.010 0.000 0.314 244 V C -3.019 172.900 176.094 -0.292 0.000 1.073 244 V CA -2.762 59.361 62.300 -0.294 0.000 0.956 244 V CB 1.668 33.367 31.823 -0.207 0.000 1.023 244 V HN 0.618 nan 8.190 nan 0.000 0.435 245 P HA 0.407 nan 4.420 nan 0.000 0.274 245 P C -0.307 176.896 177.300 -0.161 0.000 1.231 245 P CA -0.036 62.868 63.100 -0.326 0.000 0.790 245 P CB 0.625 32.129 31.700 -0.327 0.000 0.951 246 A N 2.941 125.618 122.820 -0.237 0.000 2.520 246 A HA 0.199 4.525 4.320 0.010 0.000 0.245 246 A C 0.149 177.674 177.584 -0.099 0.000 1.072 246 A CA 0.403 52.386 52.037 -0.089 0.000 0.761 246 A CB -0.484 18.369 19.000 -0.245 0.000 1.004 246 A HN 0.440 nan 8.150 nan 0.000 0.499 247 K N 1.601 121.974 120.400 -0.044 0.000 2.316 247 K HA 0.503 4.829 4.320 0.010 0.000 0.251 247 K C -0.034 176.314 176.600 -0.420 0.000 0.934 247 K CA -0.556 55.520 56.287 -0.352 0.000 0.802 247 K CB 2.028 34.116 32.500 -0.687 0.000 1.171 247 K HN 0.634 nan 8.250 nan 0.000 0.426 248 T N -0.501 113.722 114.554 -0.552 0.000 2.969 248 T HA 0.050 4.406 4.350 0.010 0.000 0.250 248 T C 0.235 174.371 174.700 -0.941 0.000 1.021 248 T CA 0.133 61.923 62.100 -0.517 0.000 1.003 248 T CB 0.371 69.142 68.868 -0.162 0.000 1.040 248 T HN 0.747 nan 8.240 nan 0.000 0.492 249 S N -0.401 114.647 115.700 -1.088 0.000 2.727 249 S HA 0.429 4.905 4.470 0.010 0.000 0.278 249 S C -1.293 172.916 174.600 -0.652 0.000 1.186 249 S CA -0.684 57.001 58.200 -0.859 0.000 0.836 249 S CB 1.229 64.209 63.200 -0.367 0.000 1.186 249 S HN -0.098 nan 8.310 nan 0.000 0.499 250 D N -0.153 120.088 120.400 -0.265 0.000 2.463 250 D HA 0.329 4.975 4.640 0.010 0.000 0.224 250 D C 0.222 176.432 176.300 -0.151 0.000 1.174 250 D CA 0.060 53.975 54.000 -0.141 0.000 0.829 250 D CB -0.427 40.385 40.800 0.020 0.000 0.993 250 D HN 0.560 nan 8.370 nan 0.000 0.497 251 N N -0.463 118.116 118.700 -0.202 0.000 2.280 251 N HA 0.077 4.823 4.740 0.010 0.000 0.192 251 N C 0.101 175.469 175.510 -0.236 0.000 1.109 251 N CA 0.020 52.966 53.050 -0.173 0.000 0.855 251 N CB 0.977 39.378 38.487 -0.142 0.000 0.974 251 N HN 0.077 nan 8.380 nan 0.000 0.482 252 I N 1.329 121.688 120.570 -0.352 0.000 2.331 252 I HA 0.208 4.383 4.170 0.010 0.000 0.292 252 I C -1.625 174.171 176.117 -0.534 0.000 0.998 252 I CA -2.323 58.626 61.300 -0.585 0.000 1.267 252 I CB 1.127 38.623 38.000 -0.840 0.000 1.386 252 I HN -0.219 nan 8.210 nan 0.000 0.476 253 P HA -0.122 nan 4.420 nan 0.000 0.215 253 P C 1.350 178.622 177.300 -0.047 0.000 1.157 253 P CA 1.453 64.474 63.100 -0.132 0.000 0.863 253 P CB -0.038 31.697 31.700 0.059 0.000 0.787 254 W N -0.834 120.456 121.300 -0.015 0.000 3.077 254 W HA 0.221 4.885 4.660 0.006 0.000 0.245 254 W C 0.767 177.318 176.519 0.053 0.000 1.316 254 W CA 0.207 57.551 57.345 -0.002 0.000 1.537 254 W CB -1.245 28.204 29.460 -0.018 0.000 1.131 254 W HN -0.156 nan 8.180 nan 0.000 0.695 255 L N 0.677 121.755 121.223 -0.242 0.000 2.858 255 L HA 0.297 4.643 4.340 0.010 0.000 0.251 255 L C 2.581 179.471 176.870 0.033 0.000 1.149 255 L CA -0.313 54.494 54.840 -0.054 0.000 0.955 255 L CB -0.380 41.495 42.059 -0.308 0.000 1.289 255 L HN -0.096 nan 8.230 nan 0.000 0.542 256 R N 1.039 121.503 120.500 -0.060 0.000 2.189 256 R HA 0.003 4.349 4.340 0.010 0.000 0.218 256 R C 1.937 178.220 176.300 -0.029 0.000 1.074 256 R CA 1.033 57.106 56.100 -0.045 0.000 0.991 256 R CB -0.151 30.111 30.300 -0.064 0.000 0.883 256 R HN 0.348 nan 8.270 nan 0.000 0.457 257 G N -0.583 108.144 108.800 -0.122 0.000 2.625 257 G HA2 -0.201 3.765 3.960 0.010 0.000 0.214 257 G HA3 -0.201 3.765 3.960 0.010 0.000 0.214 257 G C -0.061 174.657 174.900 -0.304 0.000 1.132 257 G CA 0.343 45.276 45.100 -0.278 0.000 0.782 257 G HN 0.226 nan 8.290 nan 0.000 0.538 258 Y N 0.669 121.086 120.300 0.196 0.000 2.721 258 Y HA 0.321 4.879 4.550 0.013 0.000 0.328 258 Y C -0.415 175.650 175.900 0.275 0.000 1.003 258 Y CA -2.049 56.227 58.100 0.294 0.000 1.275 258 Y CB 0.809 39.456 38.460 0.311 0.000 1.097 258 Y HN -0.100 nan 8.280 nan 0.000 0.514 259 D N 1.815 122.407 120.400 0.320 0.000 2.359 259 D HA -0.015 4.631 4.640 0.010 0.000 0.250 259 D C 0.561 177.045 176.300 0.305 0.000 1.264 259 D CA 0.235 54.382 54.000 0.244 0.000 0.911 259 D CB 0.371 41.251 40.800 0.134 0.000 1.056 259 D HN 0.402 nan 8.370 nan 0.000 0.499 260 Y N 2.465 122.825 120.300 0.100 0.000 2.181 260 Y HA -0.046 4.509 4.550 0.009 0.000 0.288 260 Y C 2.403 178.277 175.900 -0.042 0.000 1.146 260 Y CA 1.482 59.602 58.100 0.033 0.000 1.164 260 Y CB -0.613 37.852 38.460 0.009 0.000 0.982 260 Y HN 0.553 nan 8.280 nan 0.000 0.515 261 G N -1.205 107.652 108.800 0.096 0.000 2.403 261 G HA2 -0.128 3.837 3.960 0.010 0.000 0.216 261 G HA3 -0.128 3.837 3.960 0.010 0.000 0.216 261 G C 2.041 176.934 174.900 -0.012 0.000 1.154 261 G CA 0.785 45.887 45.100 0.003 0.000 0.784 261 G HN 0.518 nan 8.290 nan 0.000 0.538 262 G N 0.782 109.587 108.800 0.008 0.000 2.403 262 G HA2 -0.058 3.908 3.960 0.010 0.000 0.216 262 G HA3 -0.058 3.908 3.960 0.010 0.000 0.216 262 G C 1.739 176.605 174.900 -0.057 0.000 1.154 262 G CA 0.571 45.660 45.100 -0.019 0.000 0.784 262 G HN 0.422 nan 8.290 nan 0.000 0.538 263 I N 1.168 121.707 120.570 -0.051 0.000 2.233 263 I HA -0.019 4.157 4.170 0.010 0.000 0.243 263 I C 3.063 179.095 176.117 -0.141 0.000 1.093 263 I CA 0.944 62.171 61.300 -0.121 0.000 1.380 263 I CB -0.416 37.525 38.000 -0.099 0.000 1.067 263 I HN 0.223 nan 8.210 nan 0.000 0.413 264 G N 0.489 109.216 108.800 -0.122 0.000 2.462 264 G HA2 -0.237 3.729 3.960 0.010 0.000 0.220 264 G HA3 -0.237 3.729 3.960 0.010 0.000 0.220 264 G C 1.760 176.585 174.900 -0.125 0.000 1.121 264 G CA 0.871 45.890 45.100 -0.136 0.000 0.758 264 G HN 0.500 nan 8.290 nan 0.000 0.559 265 A N 0.133 122.890 122.820 -0.104 0.000 2.016 265 A HA 0.232 4.558 4.320 0.010 0.000 0.217 265 A C 2.475 179.991 177.584 -0.114 0.000 1.162 265 A CA 1.951 53.929 52.037 -0.097 0.000 0.662 265 A CB -0.230 18.725 19.000 -0.074 0.000 0.812 265 A HN 0.876 nan 8.150 nan 0.000 0.450 266 V N -2.355 117.479 119.914 -0.133 0.000 3.523 266 V HA 0.266 4.392 4.120 0.010 0.000 0.255 266 V C 0.899 176.891 176.094 -0.170 0.000 1.226 266 V CA 0.397 62.609 62.300 -0.146 0.000 1.092 266 V CB -0.790 30.940 31.823 -0.155 0.000 0.817 266 V HN 0.429 nan 8.190 nan 0.000 0.458 267 V N -0.471 119.330 119.914 -0.190 0.000 2.863 267 V HA 0.546 4.672 4.120 0.010 0.000 0.307 267 V C 1.084 177.041 176.094 -0.229 0.000 1.061 267 V CA 0.180 62.356 62.300 -0.206 0.000 1.024 267 V CB 0.960 32.646 31.823 -0.229 0.000 1.049 267 V HN 0.248 nan 8.190 nan 0.000 0.471 268 N N 0.667 119.223 118.700 -0.239 0.000 2.207 268 N HA 0.149 4.895 4.740 0.010 0.000 0.182 268 N C -0.765 174.324 175.510 -0.702 0.000 1.020 268 N CA 1.337 54.143 53.050 -0.407 0.000 0.858 268 N CB -0.113 38.223 38.487 -0.250 0.000 0.991 268 N HN 0.785 nan 8.380 nan 0.000 0.427 269 Y N -0.677 119.526 120.300 -0.161 0.000 2.534 269 Y HA 0.434 4.990 4.550 0.009 0.000 0.345 269 Y C -0.784 174.923 175.900 -0.322 0.000 1.031 269 Y CA -0.951 57.048 58.100 -0.169 0.000 1.022 269 Y CB 1.612 40.029 38.460 -0.073 0.000 1.292 269 Y HN -0.200 nan 8.280 nan 0.000 0.459 270 M N 3.760 123.329 119.600 -0.052 0.000 2.125 270 M HA 0.537 5.023 4.480 0.010 0.000 0.321 270 M C -2.074 174.261 176.300 0.057 0.000 0.983 270 M CA -0.627 54.581 55.300 -0.153 0.000 0.934 270 M CB 0.628 33.114 32.600 -0.191 0.000 1.542 270 M HN 0.521 nan 8.290 nan 0.000 0.424 271 F N 6.361 126.280 119.950 -0.051 0.000 2.375 271 F HA 0.408 4.941 4.527 0.010 0.000 0.362 271 F C -0.042 175.694 175.800 -0.108 0.000 1.129 271 F CA -0.998 56.970 58.000 -0.052 0.000 1.154 271 F CB 0.016 38.920 39.000 -0.160 0.000 1.205 271 F HN 0.422 nan 8.300 nan 0.000 0.513 272 I N 5.127 125.774 120.570 0.129 0.000 2.312 272 I HA 0.169 4.345 4.170 0.010 0.000 0.291 272 I C 0.102 176.239 176.117 0.033 0.000 1.031 272 I CA -0.359 60.965 61.300 0.039 0.000 1.293 272 I CB 0.798 38.841 38.000 0.072 0.000 1.403 272 I HN 0.294 nan 8.210 nan 0.000 0.484 273 M N 6.526 126.064 119.600 -0.103 0.000 3.213 273 M HA 0.203 4.689 4.480 0.010 0.000 0.275 273 M C 0.454 176.442 176.300 -0.520 0.000 1.424 273 M CA -0.196 54.938 55.300 -0.276 0.000 1.561 273 M CB -0.123 32.245 32.600 -0.387 0.000 1.109 273 M HN 0.581 nan 8.290 nan 0.000 0.552 274 A N 4.691 127.444 122.820 -0.111 0.000 3.056 274 A HA 0.466 4.791 4.320 0.010 0.000 0.274 274 A C -0.568 177.159 177.584 0.239 0.000 1.661 274 A CA -0.223 51.835 52.037 0.035 0.000 1.363 274 A CB -0.818 18.386 19.000 0.340 0.000 1.139 274 A HN 0.720 nan 8.150 nan 0.000 0.598 275 Y N -3.943 116.326 120.300 -0.051 0.000 2.788 275 Y HA 0.550 5.106 4.550 0.010 0.000 0.335 275 Y C -0.285 175.576 175.900 -0.064 0.000 1.287 275 Y CA -1.500 56.681 58.100 0.135 0.000 1.068 275 Y CB 0.334 38.937 38.460 0.239 0.000 1.340 275 Y HN 0.232 nan 8.280 nan 0.000 0.449 276 D N -0.661 120.004 120.400 0.442 0.000 2.907 276 D HA -0.188 4.458 4.640 0.010 0.000 0.226 276 D C 0.399 176.761 176.300 0.103 0.000 1.141 276 D CA 1.136 55.318 54.000 0.304 0.000 0.779 276 D CB -0.902 40.022 40.800 0.207 0.000 1.095 276 D HN 0.780 nan 8.370 nan 0.000 0.430 277 W N -0.063 121.301 121.300 0.107 0.000 2.374 277 W HA -0.090 4.576 4.660 0.011 0.000 0.288 277 W C 1.174 177.488 176.519 -0.341 0.000 1.218 277 W CA 1.009 58.295 57.345 -0.098 0.000 1.245 277 W CB -0.047 29.328 29.460 -0.143 0.000 1.126 277 W HN 0.273 nan 8.180 nan 0.000 0.545 278 H N -1.278 117.948 119.070 0.260 0.000 2.637 278 H HA 0.348 4.910 4.556 0.010 0.000 0.363 278 H C -0.541 174.939 175.328 0.252 0.000 1.131 278 H CA -0.143 55.974 56.048 0.116 0.000 1.183 278 H CB 2.036 31.720 29.762 -0.131 0.000 1.637 278 H HN 0.063 nan 8.280 nan 0.000 0.531 279 H N -1.506 117.621 119.070 0.095 0.000 3.110 279 H HA 0.559 5.121 4.556 0.010 0.000 0.277 279 H C 0.472 175.457 175.328 -0.571 0.000 1.571 279 H CA -0.363 55.336 56.048 -0.582 0.000 1.206 279 H CB 0.436 30.022 29.762 -0.293 0.000 1.852 279 H HN 0.452 nan 8.280 nan 0.000 0.629 280 A N -0.175 122.252 122.820 -0.656 0.000 2.019 280 A HA 0.098 4.424 4.320 0.010 0.000 0.219 280 A C 1.909 179.450 177.584 -0.071 0.000 1.164 280 A CA 1.440 53.288 52.037 -0.316 0.000 0.644 280 A CB -1.248 17.710 19.000 -0.070 0.000 0.805 280 A HN 0.859 nan 8.150 nan 0.000 0.449 281 G N -0.565 108.193 108.800 -0.069 0.000 3.523 281 G HA2 0.404 4.370 3.960 0.010 0.000 0.270 281 G HA3 0.404 4.370 3.960 0.010 0.000 0.270 281 G C 0.376 175.140 174.900 -0.226 0.000 1.134 281 G CA 0.757 45.840 45.100 -0.029 0.000 0.825 281 G HN 0.773 nan 8.290 nan 0.000 0.534 282 S N -1.181 114.274 115.700 -0.409 0.000 2.740 282 S HA 0.623 5.099 4.470 0.010 0.000 0.300 282 S C -0.640 173.576 174.600 -0.641 0.000 1.147 282 S CA -0.725 57.206 58.200 -0.447 0.000 0.871 282 S CB 2.246 65.089 63.200 -0.594 0.000 1.173 282 S HN 0.044 nan 8.310 nan 0.000 0.510 283 E N 1.949 121.638 120.200 -0.852 0.000 2.392 283 E HA 0.334 4.689 4.350 0.010 0.000 0.264 283 E C -2.304 173.554 176.600 -1.237 0.000 1.024 283 E CA -1.644 54.073 56.400 -1.139 0.000 0.903 283 E CB 0.344 29.643 29.700 -0.667 0.000 0.963 283 E HN 0.423 nan 8.360 nan 0.000 0.432 284 P HA 0.128 nan 4.420 nan 0.000 0.264 284 P C -0.271 176.046 177.300 -1.639 0.000 1.183 284 P CA 0.353 62.130 63.100 -2.205 0.000 0.763 284 P CB 0.750 31.782 31.700 -1.113 0.000 0.807 285 G N 2.700 110.294 108.800 -2.011 0.000 2.316 285 G HA2 0.321 4.287 3.960 0.010 0.000 0.296 285 G HA3 0.321 4.287 3.960 0.010 0.000 0.296 285 G C -3.441 170.237 174.900 -2.038 0.000 1.399 285 G CA -0.916 42.689 45.100 -2.491 0.000 0.833 285 G HN 0.280 nan 8.290 nan 0.000 0.565 286 P HA 0.182 nan 4.420 nan 0.000 0.267 286 P C 1.504 178.801 177.300 -0.005 0.000 1.205 286 P CA 0.314 62.986 63.100 -0.714 0.000 0.765 286 P CB 1.309 32.535 31.700 -0.791 0.000 0.828 287 V N 1.550 121.651 119.914 0.312 0.000 2.427 287 V HA 0.053 4.179 4.120 0.010 0.000 0.248 287 V C 1.127 177.544 176.094 0.538 0.000 1.051 287 V CA 1.719 64.317 62.300 0.497 0.000 1.048 287 V CB -1.363 30.799 31.823 0.565 0.000 0.666 287 V HN 0.576 nan 8.190 nan 0.000 0.456 288 A N 1.648 124.719 122.820 0.417 0.000 3.266 288 A HA 0.667 4.993 4.320 0.010 0.000 0.310 288 A C -2.786 174.884 177.584 0.144 0.000 1.066 288 A CA -1.235 51.076 52.037 0.457 0.000 0.839 288 A CB 0.143 19.438 19.000 0.493 0.000 1.192 288 A HN 0.437 nan 8.150 nan 0.000 0.496 289 P HA 0.039 nan 4.420 nan 0.000 0.268 289 P C 1.012 178.226 177.300 -0.142 0.000 1.204 289 P CA -0.109 62.904 63.100 -0.145 0.000 0.768 289 P CB 1.047 32.548 31.700 -0.332 0.000 0.842 290 I N 2.859 123.427 120.570 -0.004 0.000 2.614 290 I HA -0.182 3.994 4.170 0.010 0.000 0.258 290 I C 1.777 177.874 176.117 -0.033 0.000 1.189 290 I CA 1.972 63.280 61.300 0.013 0.000 1.462 290 I CB -0.566 37.480 38.000 0.076 0.000 1.092 290 I HN 0.385 nan 8.210 nan 0.000 0.442 291 T N -1.621 112.900 114.554 -0.054 0.000 2.777 291 T HA -0.130 4.226 4.350 0.010 0.000 0.266 291 T C 1.645 176.235 174.700 -0.183 0.000 1.040 291 T CA 0.843 62.898 62.100 -0.076 0.000 1.141 291 T CB -0.283 68.566 68.868 -0.033 0.000 0.868 291 T HN 0.243 nan 8.240 nan 0.000 0.444 292 E N 0.979 120.937 120.200 -0.403 0.000 2.216 292 E HA 0.176 4.532 4.350 0.010 0.000 0.192 292 E C 2.235 178.577 176.600 -0.431 0.000 0.988 292 E CA 0.340 56.357 56.400 -0.638 0.000 0.834 292 E CB -0.279 28.498 29.700 -1.539 0.000 0.772 292 E HN 0.591 nan 8.360 nan 0.000 0.479 293 I N 0.816 121.204 120.570 -0.303 0.000 2.252 293 I HA -0.263 3.913 4.170 0.010 0.000 0.245 293 I C 2.660 178.778 176.117 0.001 0.000 1.102 293 I CA 0.900 62.197 61.300 -0.006 0.000 1.385 293 I CB -0.159 37.880 38.000 0.066 0.000 1.064 293 I HN 0.006 nan 8.210 nan 0.000 0.414 294 R N 1.432 121.917 120.500 -0.025 0.000 2.094 294 R HA -0.199 4.147 4.340 0.010 0.000 0.239 294 R C 2.369 178.647 176.300 -0.036 0.000 1.137 294 R CA 1.843 57.934 56.100 -0.015 0.000 0.943 294 R CB -0.328 29.996 30.300 0.040 0.000 0.850 294 R HN 0.177 nan 8.270 nan 0.000 0.433 295 R N -0.905 119.582 120.500 -0.022 0.000 2.081 295 R HA -0.080 4.265 4.340 0.010 0.000 0.235 295 R C 2.296 178.634 176.300 0.064 0.000 1.131 295 R CA 2.036 58.140 56.100 0.007 0.000 0.960 295 R CB -0.437 29.846 30.300 -0.029 0.000 0.856 295 R HN 0.334 nan 8.270 nan 0.000 0.436 296 T N 1.184 115.796 114.554 0.098 0.000 2.708 296 T HA -0.113 4.243 4.350 0.010 0.000 0.266 296 T C 1.881 176.696 174.700 0.191 0.000 1.037 296 T CA 1.271 63.492 62.100 0.202 0.000 1.146 296 T CB -0.162 68.891 68.868 0.307 0.000 0.865 296 T HN 0.139 nan 8.240 nan 0.000 0.435 297 I N 0.661 121.253 120.570 0.037 0.000 2.163 297 I HA -0.178 3.998 4.170 0.010 0.000 0.243 297 I C 2.732 178.779 176.117 -0.117 0.000 1.085 297 I CA 1.369 62.600 61.300 -0.114 0.000 1.347 297 I CB -0.300 37.445 38.000 -0.425 0.000 1.044 297 I HN 0.202 nan 8.210 nan 0.000 0.408 298 E N 0.545 120.684 120.200 -0.103 0.000 2.118 298 E HA -0.269 4.087 4.350 0.010 0.000 0.195 298 E C 1.954 178.612 176.600 0.096 0.000 0.992 298 E CA 1.399 57.798 56.400 -0.001 0.000 0.804 298 E CB -0.224 29.507 29.700 0.050 0.000 0.741 298 E HN 0.435 nan 8.360 nan 0.000 0.458 299 F N 0.199 120.146 119.950 -0.006 0.000 2.186 299 F HA -0.129 4.403 4.527 0.009 0.000 0.299 299 F C 2.014 177.853 175.800 0.065 0.000 1.090 299 F CA 1.647 59.651 58.000 0.007 0.000 1.307 299 F CB -0.316 38.664 39.000 -0.032 0.000 1.019 299 F HN -0.035 nan 8.300 nan 0.000 0.489 300 T N 1.844 116.468 114.554 0.116 0.000 2.851 300 T HA -0.052 4.304 4.350 0.010 0.000 0.262 300 T C 2.089 176.785 174.700 -0.007 0.000 1.043 300 T CA 1.450 63.616 62.100 0.111 0.000 1.140 300 T CB -0.580 68.431 68.868 0.238 0.000 0.872 300 T HN 0.528 nan 8.240 nan 0.000 0.446 301 I N -0.041 120.527 120.570 -0.004 0.000 3.176 301 I HA 0.242 4.418 4.170 0.010 0.000 0.275 301 I C 2.214 178.324 176.117 -0.011 0.000 1.298 301 I CA 0.578 61.881 61.300 0.006 0.000 1.445 301 I CB -0.440 37.588 38.000 0.047 0.000 1.075 301 I HN 0.080 nan 8.210 nan 0.000 0.482 302 A N 0.386 123.174 122.820 -0.053 0.000 2.251 302 A HA 0.137 4.463 4.320 0.010 0.000 0.209 302 A C 2.034 179.554 177.584 -0.106 0.000 1.187 302 A CA 0.434 52.429 52.037 -0.070 0.000 0.823 302 A CB -0.117 18.834 19.000 -0.082 0.000 0.846 302 A HN 0.629 nan 8.150 nan 0.000 0.486 303 Q N -1.644 118.084 119.800 -0.119 0.000 2.279 303 Q HA 0.257 4.603 4.340 0.010 0.000 0.261 303 Q C -0.880 175.077 176.000 -0.071 0.000 0.796 303 Q CA 0.266 55.999 55.803 -0.116 0.000 0.971 303 Q CB 1.603 30.228 28.738 -0.188 0.000 1.179 303 Q HN 0.342 nan 8.270 nan 0.000 0.505 304 V N 2.033 121.912 119.914 -0.058 0.000 2.789 304 V HA 0.397 4.523 4.120 0.010 0.000 0.311 304 V C -2.541 173.531 176.094 -0.038 0.000 1.073 304 V CA -2.253 60.013 62.300 -0.058 0.000 0.921 304 V CB 1.666 33.443 31.823 -0.077 0.000 1.009 304 V HN -0.017 nan 8.190 nan 0.000 0.426 305 P HA 0.121 nan 4.420 nan 0.000 0.262 305 P C 0.803 178.102 177.300 -0.002 0.000 1.182 305 P CA 0.374 63.461 63.100 -0.023 0.000 0.761 305 P CB 0.604 32.279 31.700 -0.042 0.000 0.795 306 S N 2.782 118.498 115.700 0.027 0.000 2.419 306 S HA -0.187 4.289 4.470 0.010 0.000 0.233 306 S C 1.570 176.214 174.600 0.075 0.000 1.016 306 S CA 1.248 59.483 58.200 0.057 0.000 0.974 306 S CB -0.453 62.796 63.200 0.080 0.000 0.786 306 S HN 0.599 nan 8.310 nan 0.000 0.492 307 R N 1.369 121.909 120.500 0.067 0.000 2.307 307 R HA 0.149 4.494 4.340 0.010 0.000 0.199 307 R C 1.369 177.768 176.300 0.164 0.000 1.000 307 R CA 0.901 57.066 56.100 0.108 0.000 1.023 307 R CB -0.192 30.161 30.300 0.087 0.000 0.908 307 R HN 0.188 nan 8.270 nan 0.000 0.473 308 K N 0.378 120.824 120.400 0.077 0.000 2.404 308 K HA 0.169 4.494 4.320 0.010 0.000 0.194 308 K C -0.179 176.529 176.600 0.180 0.000 1.023 308 K CA -0.041 56.287 56.287 0.068 0.000 1.094 308 K CB 0.496 32.930 32.500 -0.111 0.000 0.841 308 K HN 0.124 nan 8.250 nan 0.000 0.523 309 I N 2.096 122.757 120.570 0.151 0.000 2.321 309 I HA 0.242 4.418 4.170 0.010 0.000 0.291 309 I C -0.264 175.954 176.117 0.170 0.000 0.998 309 I CA -1.058 60.319 61.300 0.127 0.000 1.227 309 I CB 0.793 38.836 38.000 0.072 0.000 1.368 309 I HN -0.097 nan 8.210 nan 0.000 0.466 310 I N 7.058 127.758 120.570 0.216 0.000 2.389 310 I HA 0.323 4.499 4.170 0.010 0.000 0.288 310 I C -0.039 176.183 176.117 0.175 0.000 0.999 310 I CA -0.290 61.127 61.300 0.195 0.000 1.129 310 I CB 1.578 39.739 38.000 0.269 0.000 1.288 310 I HN 0.193 nan 8.210 nan 0.000 0.444 311 I N 5.778 126.423 120.570 0.126 0.000 2.308 311 I HA 0.263 4.439 4.170 0.010 0.000 0.293 311 I C 1.040 177.258 176.117 0.168 0.000 1.078 311 I CA -0.107 61.282 61.300 0.149 0.000 1.292 311 I CB 0.213 38.297 38.000 0.139 0.000 1.423 311 I HN 0.641 nan 8.210 nan 0.000 0.493 312 G N 6.338 115.291 108.800 0.255 0.000 2.406 312 G HA2 0.420 4.385 3.960 0.010 0.000 0.251 312 G HA3 0.420 4.385 3.960 0.010 0.000 0.251 312 G C 0.142 175.300 174.900 0.429 0.000 1.271 312 G CA -0.307 45.022 45.100 0.382 0.000 0.859 312 G HN 0.546 nan 8.290 nan 0.000 0.540 313 V N 0.857 120.973 119.914 0.336 0.000 2.837 313 V HA 0.662 4.787 4.120 0.010 0.000 0.310 313 V C -2.303 173.977 176.094 0.310 0.000 1.059 313 V CA -2.672 59.822 62.300 0.324 0.000 1.004 313 V CB 1.666 33.588 31.823 0.166 0.000 1.045 313 V HN 0.507 nan 8.190 nan 0.000 0.465 314 P HA 0.087 nan 4.420 nan 0.000 0.266 314 P C 0.283 177.441 177.300 -0.236 0.000 1.195 314 P CA -0.004 62.951 63.100 -0.242 0.000 0.768 314 P CB 0.630 32.359 31.700 0.050 0.000 0.838 315 L N 3.732 124.578 121.223 -0.628 0.000 2.162 315 L HA 0.179 4.525 4.340 0.010 0.000 0.205 315 L C -0.030 176.363 176.870 -0.794 0.000 1.086 315 L CA 1.589 55.928 54.840 -0.834 0.000 0.778 315 L CB -0.474 40.701 42.059 -1.475 0.000 0.928 315 L HN 0.232 nan 8.230 nan 0.000 0.446 316 Y N -1.035 119.058 120.300 -0.344 0.000 2.485 316 Y HA 0.670 5.225 4.550 0.009 0.000 0.345 316 Y C 0.726 176.392 175.900 -0.391 0.000 0.998 316 Y CA -0.892 56.979 58.100 -0.382 0.000 1.059 316 Y CB 1.353 39.499 38.460 -0.523 0.000 1.234 316 Y HN -0.045 nan 8.280 nan 0.000 0.461 317 G N 0.368 109.085 108.800 -0.138 0.000 2.552 317 G HA2 0.562 4.528 3.960 0.010 0.000 0.318 317 G HA3 0.562 4.528 3.960 0.010 0.000 0.318 317 G C -2.031 172.572 174.900 -0.495 0.000 1.240 317 G CA -0.479 44.584 45.100 -0.061 0.000 1.002 317 G HN 0.462 nan 8.290 nan 0.000 0.493 318 Y N -1.198 119.093 120.300 -0.015 0.000 2.524 318 Y HA 0.407 4.963 4.550 0.010 0.000 0.347 318 Y C -0.782 174.865 175.900 -0.422 0.000 1.005 318 Y CA -1.023 56.798 58.100 -0.464 0.000 1.025 318 Y CB 2.779 40.535 38.460 -1.173 0.000 1.275 318 Y HN 0.381 nan 8.280 nan 0.000 0.460 319 D N 2.245 122.507 120.400 -0.230 0.000 2.453 319 D HA 0.186 4.832 4.640 0.010 0.000 0.238 319 D C -1.382 174.906 176.300 -0.020 0.000 1.088 319 D CA -0.181 53.813 54.000 -0.010 0.000 0.854 319 D CB 0.602 41.459 40.800 0.095 0.000 1.076 319 D HN 0.429 nan 8.370 nan 0.000 0.533 320 W N 3.923 125.297 121.300 0.124 0.000 2.496 320 W HA 0.404 5.070 4.660 0.009 0.000 0.327 320 W C 0.105 176.577 176.519 -0.078 0.000 1.086 320 W CA -0.882 56.496 57.345 0.056 0.000 1.222 320 W CB 1.138 30.622 29.460 0.040 0.000 1.304 320 W HN 0.224 nan 8.180 nan 0.000 0.547 321 I N 4.368 124.976 120.570 0.064 0.000 2.363 321 I HA 0.004 4.180 4.170 0.010 0.000 0.292 321 I C 0.985 177.093 176.117 -0.014 0.000 1.075 321 I CA -0.003 61.174 61.300 -0.206 0.000 1.333 321 I CB -0.032 37.809 38.000 -0.266 0.000 1.415 321 I HN 0.133 nan 8.210 nan 0.000 0.502 322 I N 5.608 126.145 120.570 -0.055 0.000 3.322 322 I HA 0.427 4.603 4.170 0.010 0.000 0.296 322 I C -1.801 174.303 176.117 -0.022 0.000 1.101 322 I CA -1.873 59.426 61.300 -0.003 0.000 1.166 322 I CB -0.656 37.340 38.000 -0.007 0.000 1.475 322 I HN 0.374 nan 8.210 nan 0.000 0.665 323 P HA -0.270 nan 4.420 nan 0.000 0.105 323 P C -1.086 176.231 177.300 0.028 0.000 0.856 323 P CA 0.855 63.961 63.100 0.009 0.000 1.007 323 P CB -0.712 30.979 31.700 -0.015 0.000 1.630 324 Y N 2.782 123.047 120.300 -0.059 0.000 2.620 324 Y HA 0.178 4.733 4.550 0.009 0.000 0.330 324 Y C 0.796 176.673 175.900 -0.038 0.000 1.186 324 Y CA 0.098 58.169 58.100 -0.048 0.000 1.467 324 Y CB 0.585 38.997 38.460 -0.080 0.000 1.262 324 Y HN 0.279 nan 8.280 nan 0.000 0.550 325 Q N 8.475 127.837 119.800 -0.731 0.000 2.331 325 Q HA 0.425 4.771 4.340 0.010 0.000 0.267 325 Q C -2.290 173.214 176.000 -0.826 0.000 1.006 325 Q CA -2.371 53.081 55.803 -0.585 0.000 0.818 325 Q CB 2.111 30.679 28.738 -0.284 0.000 1.276 325 Q HN 0.410 nan 8.270 nan 0.000 0.450 326 P HA -0.146 nan 4.420 nan 0.000 0.217 326 P C 0.278 177.453 177.300 -0.209 0.000 1.162 326 P CA 1.881 64.784 63.100 -0.329 0.000 0.901 326 P CB 0.203 31.802 31.700 -0.169 0.000 0.793 327 G N -0.864 107.837 108.800 -0.166 0.000 3.709 327 G HA2 0.308 4.274 3.960 0.010 0.000 0.272 327 G HA3 0.308 4.274 3.960 0.010 0.000 0.272 327 G C -0.325 174.527 174.900 -0.080 0.000 1.259 327 G CA 0.000 45.044 45.100 -0.094 0.000 1.512 327 G HN 0.317 nan 8.290 nan 0.000 0.625 328 T N -2.845 111.658 114.554 -0.084 0.000 2.909 328 T HA 0.617 4.973 4.350 0.010 0.000 0.299 328 T C -0.895 173.834 174.700 0.048 0.000 1.073 328 T CA -0.731 61.351 62.100 -0.030 0.000 0.999 328 T CB 2.491 71.329 68.868 -0.049 0.000 1.098 328 T HN -0.021 nan 8.240 nan 0.000 0.477 329 V N 2.140 122.079 119.914 0.042 0.000 2.398 329 V HA 0.740 4.866 4.120 0.010 0.000 0.286 329 V C 0.938 177.047 176.094 0.025 0.000 1.026 329 V CA -0.959 61.367 62.300 0.045 0.000 0.868 329 V CB 1.009 32.843 31.823 0.018 0.000 0.982 329 V HN 1.324 nan 8.190 nan 0.000 0.443 330 A N 3.753 126.559 122.820 -0.024 0.000 2.406 330 A HA 0.500 4.826 4.320 0.010 0.000 0.243 330 A C 0.603 178.126 177.584 -0.103 0.000 1.082 330 A CA -0.102 51.834 52.037 -0.169 0.000 0.786 330 A CB 0.184 18.759 19.000 -0.708 0.000 1.029 330 A HN 0.781 nan 8.150 nan 0.000 0.495 331 S N 0.792 116.438 115.700 -0.090 0.000 2.465 331 S HA 0.455 4.931 4.470 0.010 0.000 0.279 331 S C 0.344 174.886 174.600 -0.096 0.000 1.201 331 S CA 0.003 58.166 58.200 -0.063 0.000 1.053 331 S CB 0.825 64.012 63.200 -0.022 0.000 0.953 331 S HN 1.089 nan 8.310 nan 0.000 0.488 332 A N 4.712 127.444 122.820 -0.146 0.000 2.350 332 A HA 0.590 4.916 4.320 0.010 0.000 0.293 332 A C 0.216 177.490 177.584 -0.516 0.000 1.231 332 A CA -0.578 51.220 52.037 -0.399 0.000 0.883 332 A CB -0.560 18.176 19.000 -0.440 0.000 1.133 332 A HN 0.888 nan 8.150 nan 0.000 0.533 333 I N 0.371 120.720 120.570 -0.369 0.000 2.892 333 I HA 0.743 4.919 4.170 0.010 0.000 0.306 333 I C 0.232 176.412 176.117 0.105 0.000 1.078 333 I CA -0.776 60.443 61.300 -0.136 0.000 1.032 333 I CB 2.207 40.163 38.000 -0.074 0.000 1.229 333 I HN 0.518 nan 8.210 nan 0.000 0.435 334 S N 2.551 118.354 115.700 0.172 0.000 2.608 334 S HA 0.230 4.706 4.470 0.010 0.000 0.261 334 S C 0.659 175.305 174.600 0.076 0.000 1.314 334 S CA -0.427 57.860 58.200 0.145 0.000 0.992 334 S CB 0.840 64.094 63.200 0.090 0.000 0.935 334 S HN 0.786 nan 8.310 nan 0.000 0.564 335 N N 0.849 119.605 118.700 0.093 0.000 2.166 335 N HA -0.142 4.603 4.740 0.010 0.000 0.186 335 N C 1.742 177.285 175.510 0.055 0.000 1.019 335 N CA 1.333 54.481 53.050 0.163 0.000 0.856 335 N CB -0.537 38.103 38.487 0.255 0.000 0.993 335 N HN 0.809 nan 8.380 nan 0.000 0.426 336 Q N 0.968 120.790 119.800 0.037 0.000 2.119 336 Q HA -0.022 4.324 4.340 0.010 0.000 0.201 336 Q C 1.394 177.366 176.000 -0.047 0.000 0.972 336 Q CA 1.097 56.899 55.803 -0.002 0.000 0.847 336 Q CB -0.017 28.727 28.738 0.010 0.000 0.903 336 Q HN 0.460 nan 8.270 nan 0.000 0.433 337 N N -0.092 118.589 118.700 -0.031 0.000 2.104 337 N HA -0.205 4.541 4.740 0.010 0.000 0.190 337 N C 1.767 177.237 175.510 -0.067 0.000 1.024 337 N CA 0.919 53.946 53.050 -0.038 0.000 0.853 337 N CB -0.168 38.311 38.487 -0.012 0.000 1.008 337 N HN 0.264 nan 8.380 nan 0.000 0.424 338 A N 1.230 123.970 122.820 -0.133 0.000 1.877 338 A HA -0.123 4.203 4.320 0.010 0.000 0.216 338 A C 2.157 179.569 177.584 -0.287 0.000 1.186 338 A CA 1.115 53.018 52.037 -0.223 0.000 0.620 338 A CB -0.646 17.948 19.000 -0.675 0.000 0.822 338 A HN 0.187 nan 8.150 nan 0.000 0.443 339 I N -0.387 119.962 120.570 -0.370 0.000 2.226 339 I HA -0.266 3.910 4.170 0.010 0.000 0.245 339 I C 2.462 178.451 176.117 -0.214 0.000 1.100 339 I CA 1.654 62.790 61.300 -0.273 0.000 1.374 339 I CB -0.295 37.628 38.000 -0.128 0.000 1.057 339 I HN 0.419 nan 8.210 nan 0.000 0.413 340 E N 0.200 120.310 120.200 -0.149 0.000 2.110 340 E HA -0.213 4.143 4.350 0.010 0.000 0.193 340 E C 2.317 178.827 176.600 -0.149 0.000 0.988 340 E CA 0.947 57.270 56.400 -0.129 0.000 0.804 340 E CB -0.031 29.615 29.700 -0.090 0.000 0.745 340 E HN 0.415 nan 8.360 nan 0.000 0.458 341 R N 0.129 120.565 120.500 -0.107 0.000 2.115 341 R HA 0.021 4.367 4.340 0.010 0.000 0.226 341 R C 2.305 178.504 176.300 -0.169 0.000 1.100 341 R CA 0.860 56.925 56.100 -0.058 0.000 0.980 341 R CB -0.129 30.246 30.300 0.125 0.000 0.875 341 R HN 0.084 nan 8.270 nan 0.000 0.445 342 A N 1.014 123.566 122.820 -0.446 0.000 1.972 342 A HA -0.137 4.189 4.320 0.010 0.000 0.219 342 A C 2.107 179.462 177.584 -0.381 0.000 1.169 342 A CA 1.187 52.764 52.037 -0.768 0.000 0.635 342 A CB -0.302 18.009 19.000 -1.148 0.000 0.810 342 A HN 0.167 nan 8.150 nan 0.000 0.446 343 M N -1.526 117.905 119.600 -0.282 0.000 2.098 343 M HA -0.077 4.408 4.480 0.010 0.000 0.262 343 M C 2.429 178.601 176.300 -0.214 0.000 1.072 343 M CA 1.387 56.563 55.300 -0.207 0.000 1.133 343 M CB -0.415 32.083 32.600 -0.170 0.000 1.344 343 M HN 0.369 nan 8.290 nan 0.000 0.414 344 R N 0.365 120.698 120.500 -0.278 0.000 2.117 344 R HA -0.184 4.162 4.340 0.010 0.000 0.243 344 R C 1.290 177.291 176.300 -0.498 0.000 1.143 344 R CA 1.892 57.744 56.100 -0.413 0.000 0.968 344 R CB -0.268 29.698 30.300 -0.555 0.000 0.863 344 R HN 0.414 nan 8.270 nan 0.000 0.444 345 Y N 0.564 120.710 120.300 -0.258 0.000 2.457 345 Y HA 0.175 4.731 4.550 0.010 0.000 0.263 345 Y C 0.517 176.341 175.900 -0.126 0.000 1.164 345 Y CA -0.203 57.772 58.100 -0.210 0.000 1.274 345 Y CB 0.407 38.651 38.460 -0.361 0.000 1.097 345 Y HN 0.024 nan 8.280 nan 0.000 0.523 346 Q N -0.581 119.189 119.800 -0.050 0.000 2.457 346 Q HA -0.197 4.149 4.340 0.010 0.000 0.283 346 Q C -0.007 175.974 176.000 -0.031 0.000 1.234 346 Q CA 0.900 56.669 55.803 -0.055 0.000 0.877 346 Q CB -1.687 27.030 28.738 -0.035 0.000 1.250 346 Q HN 0.462 nan 8.270 nan 0.000 0.481 347 A N 1.780 124.562 122.820 -0.062 0.000 2.320 347 A HA 0.583 4.908 4.320 0.010 0.000 0.287 347 A C -1.718 175.791 177.584 -0.126 0.000 1.181 347 A CA -1.075 50.945 52.037 -0.028 0.000 0.831 347 A CB 0.417 19.471 19.000 0.090 0.000 1.102 347 A HN 0.035 nan 8.150 nan 0.000 0.513 348 P HA 0.205 nan 4.420 nan 0.000 0.271 348 P C -0.685 176.577 177.300 -0.063 0.000 1.216 348 P CA 0.206 63.268 63.100 -0.063 0.000 0.771 348 P CB 0.527 32.207 31.700 -0.032 0.000 0.864 349 I N 3.651 124.184 120.570 -0.061 0.000 2.308 349 I HA 0.079 4.255 4.170 0.010 0.000 0.293 349 I C 1.339 177.430 176.117 -0.043 0.000 1.078 349 I CA -0.245 61.063 61.300 0.014 0.000 1.292 349 I CB 0.106 38.173 38.000 0.111 0.000 1.423 349 I HN 0.312 nan 8.210 nan 0.000 0.493 350 Q N 5.756 125.420 119.800 -0.226 0.000 2.180 350 Q HA 0.467 4.813 4.340 0.010 0.000 0.241 350 Q C -1.324 174.560 176.000 -0.194 0.000 0.970 350 Q CA -0.822 54.798 55.803 -0.305 0.000 0.919 350 Q CB 1.854 30.270 28.738 -0.538 0.000 1.222 350 Q HN 0.537 nan 8.270 nan 0.000 0.482 351 Y N 0.085 120.333 120.300 -0.087 0.000 2.354 351 Y HA 0.268 4.824 4.550 0.010 0.000 0.330 351 Y C -0.814 175.270 175.900 0.306 0.000 1.011 351 Y CA -0.645 57.531 58.100 0.125 0.000 1.099 351 Y CB 2.298 40.799 38.460 0.069 0.000 1.179 351 Y HN 0.800 nan 8.280 nan 0.000 0.442 352 S N 4.194 119.984 115.700 0.150 0.000 2.510 352 S HA 0.431 4.907 4.470 0.010 0.000 0.279 352 S C 0.994 175.565 174.600 -0.048 0.000 1.284 352 S CA 0.302 58.588 58.200 0.143 0.000 1.059 352 S CB 0.700 64.054 63.200 0.255 0.000 0.901 352 S HN 0.925 nan 8.310 nan 0.000 0.491 353 A N 4.408 127.255 122.820 0.046 0.000 1.897 353 A HA 0.004 4.330 4.320 0.010 0.000 0.215 353 A C 2.018 179.585 177.584 -0.028 0.000 1.181 353 A CA 1.297 53.374 52.037 0.067 0.000 0.620 353 A CB -0.713 18.330 19.000 0.073 0.000 0.821 353 A HN 0.949 nan 8.150 nan 0.000 0.443 354 E N -1.076 119.024 120.200 -0.166 0.000 2.051 354 E HA -0.202 4.154 4.350 0.010 0.000 0.192 354 E C 1.642 178.112 176.600 -0.216 0.000 0.991 354 E CA 1.475 57.702 56.400 -0.287 0.000 0.799 354 E CB -0.228 29.121 29.700 -0.585 0.000 0.748 354 E HN 0.807 nan 8.360 nan 0.000 0.449 355 Y N -0.180 120.081 120.300 -0.065 0.000 2.517 355 Y HA 0.065 4.621 4.550 0.010 0.000 0.281 355 Y C 0.434 176.283 175.900 -0.086 0.000 1.125 355 Y CA -0.224 57.822 58.100 -0.091 0.000 1.283 355 Y CB 0.604 38.999 38.460 -0.107 0.000 1.042 355 Y HN -0.057 nan 8.280 nan 0.000 0.547 356 Q N 0.866 120.651 119.800 -0.024 0.000 2.452 356 Q HA -0.171 4.175 4.340 0.010 0.000 0.318 356 Q C -0.908 174.962 176.000 -0.217 0.000 1.386 356 Q CA 0.843 56.561 55.803 -0.141 0.000 0.872 356 Q CB -1.906 26.918 28.738 0.143 0.000 1.151 356 Q HN 0.298 nan 8.270 nan 0.000 0.417 357 S N 0.886 116.367 115.700 -0.364 0.000 2.571 357 S HA 0.629 5.105 4.470 0.010 0.000 0.284 357 S C -2.402 172.142 174.600 -0.093 0.000 1.128 357 S CA -1.020 57.156 58.200 -0.040 0.000 0.970 357 S CB 2.781 66.156 63.200 0.291 0.000 1.039 357 S HN 0.035 nan 8.310 nan 0.000 0.485 358 P HA 0.535 nan 4.420 nan 0.000 0.278 358 P C -1.056 176.133 177.300 -0.184 0.000 1.238 358 P CA -0.418 62.588 63.100 -0.156 0.000 0.794 358 P CB 0.280 31.681 31.700 -0.498 0.000 0.955 359 F N 0.960 120.708 119.950 -0.336 0.000 2.668 359 F HA 0.816 5.349 4.527 0.010 0.000 0.309 359 F C -1.683 174.112 175.800 -0.009 0.000 1.117 359 F CA -1.403 56.289 58.000 -0.512 0.000 0.951 359 F CB 1.448 39.388 39.000 -1.767 0.000 1.323 359 F HN 0.346 nan 8.300 nan 0.000 0.451 360 F N -0.665 119.229 119.950 -0.092 0.000 2.686 360 F HA 0.847 5.380 4.527 0.010 0.000 0.311 360 F C -1.551 174.294 175.800 0.075 0.000 1.128 360 F CA -1.482 56.467 58.000 -0.086 0.000 0.946 360 F CB 1.796 40.809 39.000 0.022 0.000 1.336 360 F HN 0.655 nan 8.300 nan 0.000 0.457 361 R N 1.044 121.702 120.500 0.263 0.000 2.803 361 R HA 0.698 5.044 4.340 0.010 0.000 0.276 361 R C -1.845 174.657 176.300 0.336 0.000 0.978 361 R CA -1.107 55.097 56.100 0.174 0.000 0.939 361 R CB 2.534 32.898 30.300 0.107 0.000 1.179 361 R HN 0.892 nan 8.270 nan 0.000 0.472 362 Y N -2.574 117.805 120.300 0.131 0.000 2.638 362 Y HA 0.595 5.151 4.550 0.010 0.000 0.335 362 Y C -1.371 174.526 175.900 -0.005 0.000 1.155 362 Y CA -1.124 57.003 58.100 0.045 0.000 1.046 362 Y CB 1.490 39.919 38.460 -0.052 0.000 1.303 362 Y HN 0.336 nan 8.280 nan 0.000 0.460 363 S N 2.306 118.106 115.700 0.168 0.000 2.449 363 S HA 0.347 4.823 4.470 0.010 0.000 0.310 363 S C -0.952 173.760 174.600 0.186 0.000 1.096 363 S CA -0.824 57.448 58.200 0.120 0.000 1.095 363 S CB 0.737 64.004 63.200 0.112 0.000 1.007 363 S HN 0.738 nan 8.310 nan 0.000 0.474 364 D N 1.728 122.231 120.400 0.171 0.000 2.447 364 D HA 0.088 4.734 4.640 0.010 0.000 0.265 364 D C 0.508 176.950 176.300 0.236 0.000 1.250 364 D CA -0.533 53.598 54.000 0.218 0.000 1.046 364 D CB 0.352 41.275 40.800 0.206 0.000 1.095 364 D HN 0.191 nan 8.370 nan 0.000 0.555 365 Q N -0.977 118.971 119.800 0.246 0.000 2.387 365 Q HA 0.014 4.359 4.340 0.010 0.000 0.211 365 Q C 0.144 176.216 176.000 0.121 0.000 0.952 365 Q CA 0.559 56.462 55.803 0.166 0.000 0.957 365 Q CB -0.156 28.664 28.738 0.137 0.000 1.002 365 Q HN 0.579 nan 8.270 nan 0.000 0.502 366 Q N -1.710 118.165 119.800 0.126 0.000 2.093 366 Q HA 0.294 4.640 4.340 0.010 0.000 0.217 366 Q C 0.643 176.691 176.000 0.080 0.000 0.785 366 Q CA 0.238 56.097 55.803 0.093 0.000 1.038 366 Q CB 1.298 30.090 28.738 0.091 0.000 1.190 366 Q HN 0.386 nan 8.270 nan 0.000 0.468 367 G N 1.788 110.642 108.800 0.091 0.000 2.267 367 G HA2 -0.336 3.630 3.960 0.010 0.000 0.257 367 G HA3 -0.336 3.630 3.960 0.010 0.000 0.257 367 G C 0.225 175.159 174.900 0.057 0.000 0.998 367 G CA -0.120 45.022 45.100 0.070 0.000 0.620 367 G HN 0.259 nan 8.290 nan 0.000 0.529 368 R N 1.708 122.244 120.500 0.061 0.000 2.449 368 R HA 0.399 4.744 4.340 0.010 0.000 0.296 368 R C 0.139 176.439 176.300 0.000 0.000 1.047 368 R CA 0.592 56.695 56.100 0.006 0.000 1.018 368 R CB 0.271 30.555 30.300 -0.026 0.000 0.962 368 R HN 0.247 nan 8.270 nan 0.000 0.428 369 T N 3.604 118.116 114.554 -0.070 0.000 2.869 369 T HA 0.156 4.512 4.350 0.010 0.000 0.295 369 T C 0.056 174.606 174.700 -0.250 0.000 0.987 369 T CA -0.233 61.811 62.100 -0.094 0.000 1.109 369 T CB 0.616 69.453 68.868 -0.052 0.000 0.932 369 T HN 0.409 nan 8.240 nan 0.000 0.518 370 H N 1.288 120.100 119.070 -0.430 0.000 2.621 370 H HA 0.486 5.048 4.556 0.010 0.000 0.360 370 H C -0.407 174.721 175.328 -0.334 0.000 1.163 370 H CA -0.633 55.118 56.048 -0.495 0.000 1.194 370 H CB 2.240 31.308 29.762 -1.156 0.000 1.649 370 H HN 0.629 nan 8.280 nan 0.000 0.532 371 E N 1.979 122.182 120.200 0.005 0.000 2.246 371 E HA 0.404 4.760 4.350 0.010 0.000 0.266 371 E C -1.658 175.064 176.600 0.203 0.000 0.880 371 E CA -0.709 55.734 56.400 0.071 0.000 0.762 371 E CB 1.790 31.581 29.700 0.153 0.000 1.180 371 E HN 0.223 nan 8.360 nan 0.000 0.416 372 V N 4.478 124.330 119.914 -0.104 0.000 2.487 372 V HA 0.470 4.596 4.120 0.010 0.000 0.298 372 V C -1.094 175.034 176.094 0.057 0.000 1.028 372 V CA -0.693 61.562 62.300 -0.074 0.000 0.860 372 V CB 1.005 32.399 31.823 -0.715 0.000 0.991 372 V HN 0.647 nan 8.190 nan 0.000 0.427 373 W N 5.702 127.296 121.300 0.489 0.000 2.632 373 W HA 0.806 5.472 4.660 0.010 0.000 0.328 373 W C -0.350 176.494 176.519 0.543 0.000 1.044 373 W CA -0.476 57.169 57.345 0.499 0.000 1.225 373 W CB 1.870 31.593 29.460 0.438 0.000 1.396 373 W HN 0.637 nan 8.180 nan 0.000 0.499 374 F N -0.838 119.383 119.950 0.453 0.000 3.262 374 F HA 0.680 5.212 4.527 0.009 0.000 0.327 374 F C -0.998 174.990 175.800 0.314 0.000 1.206 374 F CA -1.570 56.623 58.000 0.321 0.000 0.930 374 F CB 0.971 40.117 39.000 0.244 0.000 1.513 374 F HN 0.016 nan 8.300 nan 0.000 0.519 375 E N 0.389 120.752 120.200 0.271 0.000 2.234 375 E HA 0.569 4.925 4.350 0.010 0.000 0.266 375 E C -0.526 176.205 176.600 0.218 0.000 0.877 375 E CA -0.509 55.976 56.400 0.142 0.000 0.758 375 E CB 1.961 31.785 29.700 0.207 0.000 1.170 375 E HN 0.994 nan 8.360 nan 0.000 0.415 376 G N 0.210 109.081 108.800 0.118 0.000 3.075 376 G HA2 0.386 4.351 3.960 0.010 0.000 0.253 376 G HA3 0.386 4.351 3.960 0.010 0.000 0.253 376 G C 0.810 175.804 174.900 0.156 0.000 1.353 376 G CA -0.451 44.769 45.100 0.201 0.000 1.051 376 G HN 0.242 nan 8.290 nan 0.000 0.553 377 V N 0.027 120.016 119.914 0.125 0.000 2.427 377 V HA -0.069 4.057 4.120 0.010 0.000 0.248 377 V C 2.802 178.940 176.094 0.072 0.000 1.051 377 V CA 1.940 64.293 62.300 0.087 0.000 1.048 377 V CB -0.649 31.210 31.823 0.060 0.000 0.666 377 V HN 0.661 nan 8.190 nan 0.000 0.456 378 R N 0.927 121.460 120.500 0.055 0.000 2.073 378 R HA -0.140 4.206 4.340 0.010 0.000 0.229 378 R C 2.657 179.043 176.300 0.144 0.000 1.120 378 R CA 1.688 57.800 56.100 0.020 0.000 0.967 378 R CB -0.255 29.931 30.300 -0.190 0.000 0.862 378 R HN 0.673 nan 8.270 nan 0.000 0.436 379 S N -0.081 115.768 115.700 0.247 0.000 2.383 379 S HA -0.172 4.304 4.470 0.010 0.000 0.227 379 S C 1.938 176.648 174.600 0.184 0.000 1.026 379 S CA 1.045 59.410 58.200 0.274 0.000 0.981 379 S CB -0.178 63.177 63.200 0.258 0.000 0.818 379 S HN 0.271 nan 8.310 nan 0.000 0.472 380 M N 1.861 121.551 119.600 0.150 0.000 2.254 380 M HA 0.083 4.569 4.480 0.010 0.000 0.265 380 M C 2.193 178.552 176.300 0.098 0.000 1.066 380 M CA 1.020 56.392 55.300 0.120 0.000 1.123 380 M CB -0.423 32.240 32.600 0.105 0.000 1.388 380 M HN 0.337 nan 8.290 nan 0.000 0.425 381 S N -0.147 115.608 115.700 0.092 0.000 2.356 381 S HA -0.091 4.384 4.470 0.010 0.000 0.223 381 S C 1.909 176.561 174.600 0.086 0.000 1.032 381 S CA 0.946 59.190 58.200 0.074 0.000 1.005 381 S CB -0.297 62.938 63.200 0.057 0.000 0.867 381 S HN 0.415 nan 8.310 nan 0.000 0.449 382 R N 1.357 121.925 120.500 0.113 0.000 2.152 382 R HA 0.036 4.382 4.340 0.010 0.000 0.232 382 R C 2.031 178.404 176.300 0.123 0.000 1.117 382 R CA 1.083 57.258 56.100 0.124 0.000 0.981 382 R CB -0.367 30.030 30.300 0.162 0.000 0.870 382 R HN 0.428 nan 8.270 nan 0.000 0.451 383 K N -0.316 120.158 120.400 0.124 0.000 2.062 383 K HA -0.057 4.269 4.320 0.010 0.000 0.205 383 K C 1.955 178.617 176.600 0.102 0.000 1.051 383 K CA 1.024 57.384 56.287 0.123 0.000 0.941 383 K CB -0.146 32.434 32.500 0.132 0.000 0.719 383 K HN -0.071 nan 8.250 nan 0.000 0.440 384 M N 1.582 121.230 119.600 0.080 0.000 2.229 384 M HA -0.148 4.338 4.480 0.010 0.000 0.264 384 M C 1.734 178.077 176.300 0.072 0.000 1.063 384 M CA 1.671 57.008 55.300 0.061 0.000 1.114 384 M CB -0.083 32.541 32.600 0.040 0.000 1.387 384 M HN 0.070 nan 8.290 nan 0.000 0.420 385 Q N -0.626 119.222 119.800 0.079 0.000 2.084 385 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 385 Q C 2.193 178.255 176.000 0.103 0.000 0.978 385 Q CA 1.803 57.653 55.803 0.078 0.000 0.844 385 Q CB -0.263 28.520 28.738 0.075 0.000 0.898 385 Q HN 0.595 nan 8.270 nan 0.000 0.426 386 I N -0.061 120.592 120.570 0.138 0.000 2.676 386 I HA -0.187 3.989 4.170 0.010 0.000 0.259 386 I C 1.754 178.025 176.117 0.257 0.000 1.194 386 I CA 0.370 61.800 61.300 0.216 0.000 1.473 386 I CB 0.269 38.403 38.000 0.223 0.000 1.096 386 I HN 0.024 nan 8.210 nan 0.000 0.443 387 V N 0.962 120.977 119.914 0.169 0.000 2.358 387 V HA -0.229 3.897 4.120 0.010 0.000 0.246 387 V C 2.469 178.647 176.094 0.140 0.000 1.047 387 V CA 1.783 64.172 62.300 0.149 0.000 1.035 387 V CB -0.622 31.259 31.823 0.097 0.000 0.658 387 V HN 0.390 nan 8.190 nan 0.000 0.452 388 R N -0.337 120.225 120.500 0.104 0.000 2.090 388 R HA -0.141 4.205 4.340 0.010 0.000 0.228 388 R C 2.371 178.705 176.300 0.058 0.000 1.110 388 R CA 1.396 57.539 56.100 0.072 0.000 0.973 388 R CB -0.280 30.050 30.300 0.049 0.000 0.869 388 R HN 0.592 nan 8.270 nan 0.000 0.440 389 E N 0.147 120.380 120.200 0.054 0.000 2.085 389 E HA -0.210 4.146 4.350 0.010 0.000 0.194 389 E C 0.599 177.115 176.600 -0.140 0.000 0.994 389 E CA 1.303 57.670 56.400 -0.054 0.000 0.801 389 E CB 0.080 29.733 29.700 -0.079 0.000 0.743 389 E HN 0.413 nan 8.360 nan 0.000 0.453 390 Y N -0.252 120.075 120.300 0.045 0.000 2.493 390 Y HA 0.299 4.855 4.550 0.010 0.000 0.275 390 Y C 0.239 176.165 175.900 0.044 0.000 1.183 390 Y CA -0.114 58.013 58.100 0.046 0.000 1.258 390 Y CB 0.487 38.981 38.460 0.057 0.000 1.108 390 Y HN -0.065 nan 8.280 nan 0.000 0.521 391 R N -0.082 120.501 120.500 0.140 0.000 3.516 391 R HA -0.205 4.141 4.340 0.010 0.000 0.271 391 R C -0.799 175.570 176.300 0.115 0.000 1.098 391 R CA -0.004 56.157 56.100 0.101 0.000 0.732 391 R CB -1.758 28.586 30.300 0.073 0.000 1.152 391 R HN 0.145 nan 8.270 nan 0.000 0.455 392 L N 0.012 121.315 121.223 0.134 0.000 2.475 392 L HA 0.058 4.403 4.340 0.010 0.000 0.253 392 L C 1.914 178.843 176.870 0.099 0.000 1.198 392 L CA 0.604 55.515 54.840 0.120 0.000 0.814 392 L CB 0.672 42.805 42.059 0.124 0.000 1.134 392 L HN 0.098 nan 8.230 nan 0.000 0.478 393 Q N 1.362 121.227 119.800 0.108 0.000 2.046 393 Q HA 0.213 4.558 4.340 0.010 0.000 0.200 393 Q C -0.279 175.751 176.000 0.050 0.000 0.975 393 Q CA 1.460 57.324 55.803 0.102 0.000 0.836 393 Q CB 0.270 29.108 28.738 0.166 0.000 0.896 393 Q HN 0.725 nan 8.270 nan 0.000 0.428 394 A N -1.136 121.706 122.820 0.038 0.000 2.586 394 A HA 0.500 4.826 4.320 0.010 0.000 0.291 394 A C -1.468 176.096 177.584 -0.032 0.000 1.062 394 A CA -0.784 51.238 52.037 -0.025 0.000 0.666 394 A CB 0.639 19.587 19.000 -0.088 0.000 1.281 394 A HN 0.132 nan 8.150 nan 0.000 0.421 395 I N 1.284 121.798 120.570 -0.092 0.000 2.396 395 I HA 0.507 4.682 4.170 0.010 0.000 0.292 395 I C 0.883 176.815 176.117 -0.308 0.000 0.999 395 I CA 0.253 61.478 61.300 -0.124 0.000 1.310 395 I CB 1.123 39.062 38.000 -0.102 0.000 1.404 395 I HN 0.838 nan 8.210 nan 0.000 0.496 396 G N 4.069 112.667 108.800 -0.336 0.000 2.416 396 G HA2 0.753 4.719 3.960 0.010 0.000 0.329 396 G HA3 0.753 4.719 3.960 0.010 0.000 0.329 396 G C -0.887 173.462 174.900 -0.919 0.000 1.173 396 G CA -0.278 44.324 45.100 -0.830 0.000 0.929 396 G HN 0.808 nan 8.290 nan 0.000 0.475 397 A N 0.810 122.757 122.820 -1.455 0.000 2.533 397 A HA 0.883 5.208 4.320 0.010 0.000 0.293 397 A C -2.089 174.966 177.584 -0.882 0.000 1.228 397 A CA -0.917 50.560 52.037 -0.934 0.000 0.689 397 A CB 0.949 19.616 19.000 -0.555 0.000 1.303 397 A HN 0.703 nan 8.150 nan 0.000 0.444 398 W N 0.276 121.543 121.300 -0.054 0.000 2.666 398 W HA 0.628 5.293 4.660 0.009 0.000 0.334 398 W C -0.049 176.543 176.519 0.121 0.000 1.051 398 W CA -0.152 57.234 57.345 0.069 0.000 1.224 398 W CB 1.583 31.026 29.460 -0.028 0.000 1.405 398 W HN 0.815 nan 8.180 nan 0.000 0.513 399 Q N 1.848 121.838 119.800 0.316 0.000 2.389 399 Q HA 0.715 5.061 4.340 0.010 0.000 0.277 399 Q C -1.542 174.521 176.000 0.106 0.000 1.082 399 Q CA -1.196 54.677 55.803 0.117 0.000 0.810 399 Q CB 2.422 31.104 28.738 -0.093 0.000 1.374 399 Q HN 0.285 nan 8.270 nan 0.000 0.422 400 L N 2.056 123.309 121.223 0.050 0.000 2.333 400 L HA 0.553 4.898 4.340 0.010 0.000 0.280 400 L C -0.720 176.163 176.870 0.022 0.000 1.004 400 L CA -0.240 54.625 54.840 0.042 0.000 0.820 400 L CB 1.742 43.817 42.059 0.027 0.000 1.247 400 L HN 0.861 nan 8.230 nan 0.000 0.416 401 T N 4.491 119.064 114.554 0.031 0.000 2.815 401 T HA 0.475 4.831 4.350 0.010 0.000 0.289 401 T C -0.101 174.616 174.700 0.029 0.000 1.000 401 T CA -0.469 61.643 62.100 0.019 0.000 0.958 401 T CB 1.318 70.194 68.868 0.013 0.000 0.944 401 T HN 0.106 nan 8.240 nan 0.000 0.442 402 L N 3.561 124.797 121.223 0.023 0.000 2.319 402 L HA 0.706 5.052 4.340 0.010 0.000 0.280 402 L C 0.486 177.376 176.870 0.032 0.000 1.099 402 L CA 0.295 55.153 54.840 0.030 0.000 0.828 402 L CB 0.413 42.488 42.059 0.027 0.000 1.150 402 L HN 0.838 nan 8.230 nan 0.000 0.442 403 A N 0.000 122.846 122.820 0.044 0.000 2.254 403 A HA 0.000 4.326 4.320 0.010 0.000 0.244 403 A CA 0.000 52.062 52.037 0.042 0.000 0.836 403 A CB 0.000 19.025 19.000 0.042 0.000 0.831 403 A HN 0.000 nan 8.150 nan 0.000 0.486