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 3bef_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRNIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.048 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 5.869 125.819 119.914 0.060 0.000 2.427 17 V HA 0.469 4.738 4.120 0.249 0.000 0.286 17 V C 0.752 176.881 176.094 0.059 0.000 1.034 17 V CA -0.355 61.978 62.300 0.055 0.000 0.893 17 V CB 1.365 33.222 31.823 0.057 0.000 0.982 17 V HN 0.844 nan 8.190 nan 0.000 0.452 18 E N 1.613 121.840 120.200 0.046 0.000 2.637 18 E HA -0.182 4.317 4.350 0.249 0.000 0.265 18 E C 0.535 177.163 176.600 0.047 0.000 1.073 18 E CA 1.020 57.446 56.400 0.043 0.000 0.778 18 E CB -1.290 28.439 29.700 0.049 0.000 1.362 18 E HN 1.004 nan 8.360 nan 0.000 0.413 19 G N -0.190 108.633 108.800 0.038 0.000 2.890 19 G HA2 0.737 4.847 3.960 0.249 0.000 0.189 19 G HA3 0.737 4.847 3.960 0.249 0.000 0.189 19 G C -0.025 174.886 174.900 0.018 0.000 1.342 19 G CA 0.403 45.522 45.100 0.032 0.000 1.026 19 G HN 0.447 nan 8.290 nan 0.000 0.579 20 S N -1.448 114.255 115.700 0.006 0.000 2.656 20 S HA 0.464 5.084 4.470 0.249 0.000 0.273 20 S C -1.876 172.718 174.600 -0.009 0.000 1.168 20 S CA -0.827 57.376 58.200 0.004 0.000 0.817 20 S CB 1.745 64.952 63.200 0.012 0.000 1.146 20 S HN 0.338 nan 8.310 nan 0.000 0.475 21 D N 1.787 122.189 120.400 0.003 0.000 2.417 21 D HA 0.524 5.314 4.640 0.249 0.000 0.250 21 D C 0.653 176.967 176.300 0.023 0.000 1.166 21 D CA 0.403 54.408 54.000 0.008 0.000 0.881 21 D CB 0.983 41.809 40.800 0.043 0.000 1.164 21 D HN 0.853 nan 8.370 nan 0.000 0.467 22 A N 3.147 125.975 122.820 0.013 0.000 2.386 22 A HA 0.188 4.658 4.320 0.249 0.000 0.246 22 A C 0.573 178.227 177.584 0.117 0.000 1.089 22 A CA -0.267 51.781 52.037 0.019 0.000 0.790 22 A CB 0.359 19.336 19.000 -0.038 0.000 1.042 22 A HN 0.553 nan 8.150 nan 0.000 0.497 23 E N -0.110 120.100 120.200 0.017 0.000 2.280 23 E HA 0.398 4.897 4.350 0.249 0.000 0.264 23 E C -0.660 175.879 176.600 -0.101 0.000 1.064 23 E CA -0.531 55.852 56.400 -0.028 0.000 0.900 23 E CB 0.989 30.659 29.700 -0.049 0.000 1.123 23 E HN 0.555 nan 8.360 nan 0.000 0.418 24 I N 1.525 121.974 120.570 -0.202 0.000 2.618 24 I HA 0.014 4.334 4.170 0.249 0.000 0.284 24 I C 1.321 177.387 176.117 -0.085 0.000 1.146 24 I CA 0.802 61.972 61.300 -0.217 0.000 1.425 24 I CB 0.093 37.980 38.000 -0.189 0.000 1.383 24 I HN 0.898 nan 8.210 nan 0.000 0.562 25 G N 5.003 113.783 108.800 -0.035 0.000 2.168 25 G HA2 -0.350 3.760 3.960 0.249 0.000 0.263 25 G HA3 -0.350 3.760 3.960 0.249 0.000 0.263 25 G C 0.895 175.641 174.900 -0.258 0.000 0.977 25 G CA 0.625 45.658 45.100 -0.113 0.000 0.659 25 G HN 0.697 nan 8.290 nan 0.000 0.533 26 M N 0.040 119.492 119.600 -0.248 0.000 2.175 26 M HA 0.178 4.807 4.480 0.249 0.000 0.264 26 M C 1.477 177.418 176.300 -0.598 0.000 1.063 26 M CA 2.034 57.132 55.300 -0.336 0.000 1.119 26 M CB 0.212 32.677 32.600 -0.225 0.000 1.377 26 M HN 0.368 nan 8.290 nan 0.000 0.415 27 S N 0.474 115.801 115.700 -0.622 0.000 2.128 27 S HA 0.335 4.954 4.470 0.249 0.000 0.157 27 S C -1.939 172.083 174.600 -0.962 0.000 1.650 27 S CA -1.352 56.251 58.200 -0.995 0.000 1.269 27 S CB 0.547 63.406 63.200 -0.569 0.000 1.227 27 S HN 0.236 nan 8.310 nan 0.000 0.405 28 P HA 0.017 nan 4.420 nan 0.000 0.234 28 P C 0.587 177.730 177.300 -0.262 0.000 1.167 28 P CA 0.453 63.267 63.100 -0.476 0.000 0.763 28 P CB -0.304 31.196 31.700 -0.334 0.000 0.835 29 W N -1.027 120.283 121.300 0.016 0.000 3.278 29 W HA 0.426 5.203 4.660 0.195 0.000 0.308 29 W C 0.603 177.169 176.519 0.077 0.000 1.253 29 W CA -0.666 56.703 57.345 0.039 0.000 1.759 29 W CB -1.405 28.063 29.460 0.014 0.000 1.093 29 W HN -0.167 nan 8.180 nan 0.000 0.648 30 Q N 2.290 122.130 119.800 0.066 0.000 2.274 30 Q HA 0.284 4.773 4.340 0.249 0.000 0.280 30 Q C -0.719 175.439 176.000 0.262 0.000 1.047 30 Q CA 0.312 56.208 55.803 0.155 0.000 0.907 30 Q CB 0.803 29.532 28.738 -0.015 0.000 1.171 30 Q HN 0.119 nan 8.270 nan 0.000 0.381 31 V N 5.655 125.751 119.914 0.303 0.000 2.680 31 V HA 0.451 4.721 4.120 0.249 0.000 0.309 31 V C -0.323 175.986 176.094 0.360 0.000 1.052 31 V CA -0.875 61.602 62.300 0.294 0.000 0.908 31 V CB 1.911 33.873 31.823 0.231 0.000 1.001 31 V HN 0.916 nan 8.190 nan 0.000 0.431 32 M N 4.702 124.466 119.600 0.272 0.000 2.205 32 M HA 0.554 5.184 4.480 0.249 0.000 0.344 32 M C -1.496 174.904 176.300 0.167 0.000 1.085 32 M CA -0.855 54.574 55.300 0.215 0.000 1.001 32 M CB 1.346 33.890 32.600 -0.093 0.000 1.626 32 M HN 0.605 nan 8.290 nan 0.000 0.442 33 L N 6.167 127.494 121.223 0.174 0.000 2.290 33 L HA 0.512 5.002 4.340 0.249 0.000 0.284 33 L C -1.922 175.045 176.870 0.162 0.000 1.078 33 L CA 0.394 55.317 54.840 0.138 0.000 0.815 33 L CB 0.663 42.777 42.059 0.091 0.000 1.162 33 L HN 0.691 nan 8.230 nan 0.000 0.435 34 F N 4.974 124.908 119.950 -0.026 0.000 2.551 34 F HA 0.597 5.269 4.527 0.242 0.000 0.316 34 F C 0.184 175.959 175.800 -0.042 0.000 1.089 34 F CA -0.668 57.303 58.000 -0.049 0.000 0.915 34 F CB 1.410 40.361 39.000 -0.082 0.000 1.186 34 F HN 0.588 nan 8.300 nan 0.000 0.456 35 R N 1.470 121.739 120.500 -0.386 0.000 2.603 35 R HA 0.490 4.979 4.340 0.249 0.000 0.225 35 R C -0.603 175.638 176.300 -0.099 0.000 1.300 35 R CA -0.610 55.371 56.100 -0.200 0.000 1.075 35 R CB 1.336 31.488 30.300 -0.246 0.000 1.663 35 R HN 0.618 nan 8.270 nan 0.000 0.546 36 S N 1.570 117.265 115.700 -0.009 0.000 2.488 36 S HA 0.216 4.836 4.470 0.249 0.000 0.278 36 S C -1.952 172.624 174.600 -0.040 0.000 1.259 36 S CA -1.327 56.861 58.200 -0.020 0.000 1.061 36 S CB 0.428 63.624 63.200 -0.008 0.000 0.910 36 S HN 0.395 nan 8.310 nan 0.000 0.491 37 P HA 0.114 nan 4.420 nan 0.000 0.276 37 P C -0.550 176.694 177.300 -0.094 0.000 1.243 37 P CA -0.473 62.596 63.100 -0.052 0.000 0.768 37 P CB 0.360 32.030 31.700 -0.050 0.000 0.856 38 Q N 2.057 121.824 119.800 -0.055 0.000 2.368 38 Q HA -0.009 4.481 4.340 0.249 0.000 0.331 38 Q C -0.486 175.310 176.000 -0.341 0.000 1.086 38 Q CA 0.546 56.290 55.803 -0.098 0.000 1.031 38 Q CB 0.606 29.462 28.738 0.196 0.000 1.125 38 Q HN 0.586 nan 8.270 nan 0.000 0.389 39 E N 2.836 122.514 120.200 -0.871 0.000 2.381 39 E HA 0.227 4.727 4.350 0.249 0.000 0.286 39 E C -1.893 174.114 176.600 -0.989 0.000 0.960 39 E CA -0.936 55.048 56.400 -0.693 0.000 0.793 39 E CB 1.285 30.773 29.700 -0.352 0.000 1.225 39 E HN 0.653 nan 8.360 nan 0.000 0.420 40 L N 5.824 126.728 121.223 -0.532 0.000 2.369 40 L HA 0.250 4.739 4.340 0.249 0.000 0.279 40 L C -0.325 176.456 176.870 -0.148 0.000 1.108 40 L CA 0.498 55.190 54.840 -0.246 0.000 0.852 40 L CB 0.276 42.326 42.059 -0.016 0.000 1.169 40 L HN 0.812 nan 8.230 nan 0.000 0.452 41 L N 3.916 125.071 121.223 -0.114 0.000 2.221 41 L HA 0.214 4.703 4.340 0.249 0.000 0.202 41 L C 0.592 177.470 176.870 0.014 0.000 1.074 41 L CA 0.281 55.088 54.840 -0.056 0.000 0.795 41 L CB 0.033 42.053 42.059 -0.065 0.000 0.960 41 L HN 0.672 nan 8.230 nan 0.000 0.458 42 c N -2.270 116.366 118.600 0.061 0.000 3.233 42 c HA 0.569 5.288 4.570 0.249 0.000 0.358 42 c C 0.118 174.311 174.090 0.172 0.000 1.461 42 c CA -0.962 55.424 56.329 0.095 0.000 1.180 42 c CB 0.867 43.393 42.510 0.027 0.000 1.604 42 c HN 0.390 nan 8.230 nan 0.000 0.437 43 G N -0.075 108.831 108.800 0.177 0.000 2.491 43 G HA2 0.922 5.032 3.960 0.249 0.000 0.327 43 G HA3 0.922 5.032 3.960 0.249 0.000 0.327 43 G C -0.778 174.236 174.900 0.190 0.000 1.189 43 G CA 0.399 45.638 45.100 0.231 0.000 0.956 43 G HN 1.719 nan 8.290 nan 0.000 0.491 44 A N -0.660 122.291 122.820 0.219 0.000 2.540 44 A HA 0.846 5.316 4.320 0.249 0.000 0.291 44 A C -0.472 177.252 177.584 0.234 0.000 1.083 44 A CA 0.113 52.272 52.037 0.203 0.000 0.650 44 A CB 1.055 20.166 19.000 0.185 0.000 1.292 44 A HN 2.119 nan 8.150 nan 0.000 0.435 45 S N -0.493 115.347 115.700 0.233 0.000 2.541 45 S HA 0.665 5.284 4.470 0.249 0.000 0.280 45 S C -1.187 173.561 174.600 0.247 0.000 1.112 45 S CA -0.543 57.816 58.200 0.264 0.000 0.925 45 S CB 1.423 64.768 63.200 0.242 0.000 1.067 45 S HN 1.793 nan 8.310 nan 0.000 0.479 46 L N 3.935 125.325 121.223 0.278 0.000 2.283 46 L HA 0.517 5.006 4.340 0.249 0.000 0.287 46 L C 0.655 177.646 176.870 0.202 0.000 1.073 46 L CA -0.347 54.642 54.840 0.249 0.000 0.822 46 L CB 0.322 42.538 42.059 0.261 0.000 1.186 46 L HN 0.861 nan 8.230 nan 0.000 0.436 47 I N 1.190 121.871 120.570 0.184 0.000 3.968 47 I HA 0.364 4.683 4.170 0.249 0.000 0.328 47 I C 0.471 176.664 176.117 0.127 0.000 1.290 47 I CA 0.316 61.686 61.300 0.118 0.000 1.163 47 I CB -0.023 38.041 38.000 0.106 0.000 1.024 47 I HN 0.619 nan 8.210 nan 0.000 0.413 48 S N 0.622 116.454 115.700 0.219 0.000 2.724 48 S HA 0.203 4.823 4.470 0.249 0.000 0.278 48 S C -0.290 174.541 174.600 0.385 0.000 1.190 48 S CA 0.033 58.405 58.200 0.286 0.000 0.860 48 S CB 0.930 64.305 63.200 0.290 0.000 1.206 48 S HN 0.257 nan 8.310 nan 0.000 0.507 49 D N -0.210 120.406 120.400 0.359 0.000 2.347 49 D HA 0.151 4.940 4.640 0.249 0.000 0.213 49 D C 1.371 177.715 176.300 0.073 0.000 0.985 49 D CA 0.404 54.497 54.000 0.156 0.000 0.879 49 D CB -0.097 40.595 40.800 -0.180 0.000 0.919 49 D HN 0.493 nan 8.370 nan 0.000 0.526 50 R N -1.669 118.885 120.500 0.090 0.000 2.287 50 R HA 0.242 4.732 4.340 0.249 0.000 0.197 50 R C -0.297 175.816 176.300 -0.311 0.000 0.900 50 R CA -0.061 55.967 56.100 -0.121 0.000 1.052 50 R CB 0.393 30.591 30.300 -0.169 0.000 1.117 50 R HN 0.095 nan 8.270 nan 0.000 0.568 51 W N 0.515 121.847 121.300 0.053 0.000 2.606 51 W HA 0.533 5.334 4.660 0.235 0.000 0.332 51 W C -0.718 175.851 176.519 0.083 0.000 1.052 51 W CA -0.666 56.704 57.345 0.043 0.000 1.223 51 W CB 1.500 30.945 29.460 -0.023 0.000 1.383 51 W HN -0.356 nan 8.180 nan 0.000 0.524 52 V N 4.254 124.370 119.914 0.336 0.000 2.656 52 V HA 0.438 4.707 4.120 0.249 0.000 0.307 52 V C -0.926 175.334 176.094 0.277 0.000 1.051 52 V CA -1.073 61.384 62.300 0.262 0.000 0.893 52 V CB 1.598 33.538 31.823 0.196 0.000 0.999 52 V HN 0.362 nan 8.190 nan 0.000 0.426 53 L N 4.075 125.442 121.223 0.241 0.000 2.325 53 L HA 0.907 5.396 4.340 0.249 0.000 0.278 53 L C 0.002 176.993 176.870 0.203 0.000 1.023 53 L CA 0.910 55.889 54.840 0.231 0.000 0.811 53 L CB 1.930 44.115 42.059 0.210 0.000 1.249 53 L HN 0.890 nan 8.230 nan 0.000 0.431 54 T N 2.552 117.217 114.554 0.185 0.000 2.648 54 T HA 0.798 5.297 4.350 0.249 0.000 0.304 54 T C -1.566 173.187 174.700 0.088 0.000 1.312 54 T CA -0.020 62.159 62.100 0.133 0.000 1.023 54 T CB 0.994 69.925 68.868 0.105 0.000 1.612 54 T HN 0.853 nan 8.240 nan 0.000 0.487 55 A N 0.569 123.395 122.820 0.011 0.000 2.301 55 A HA 0.755 5.224 4.320 0.249 0.000 0.312 55 A C 1.452 178.940 177.584 -0.159 0.000 1.182 55 A CA 0.231 52.240 52.037 -0.047 0.000 0.826 55 A CB 0.509 19.476 19.000 -0.055 0.000 1.134 55 A HN 1.245 nan 8.150 nan 0.000 0.501 56 A N 1.304 123.981 122.820 -0.239 0.000 1.940 56 A HA -0.189 4.281 4.320 0.249 0.000 0.219 56 A C 1.791 179.153 177.584 -0.370 0.000 1.176 56 A CA 1.897 53.653 52.037 -0.468 0.000 0.631 56 A CB -1.000 17.317 19.000 -1.139 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.446 57 H N -1.937 117.012 119.070 -0.201 0.000 2.546 57 H HA -0.033 4.672 4.556 0.248 0.000 0.277 57 H C 1.725 177.069 175.328 0.027 0.000 1.004 57 H CA 1.278 57.352 56.048 0.043 0.000 1.231 57 H CB -0.705 29.159 29.762 0.171 0.000 1.382 57 H HN 0.419 nan 8.280 nan 0.000 0.580 58 c N 1.171 119.506 118.600 -0.443 0.000 2.464 58 c HA 0.211 4.931 4.570 0.249 0.000 0.278 58 c C 1.511 175.533 174.090 -0.113 0.000 1.375 58 c CA -0.182 55.974 56.329 -0.289 0.000 1.761 58 c CB -0.603 41.757 42.510 -0.250 0.000 1.944 58 c HN 0.344 nan 8.230 nan 0.000 0.509 59 L N 0.431 121.597 121.223 -0.095 0.000 2.358 59 L HA 0.434 4.923 4.340 0.249 0.000 0.268 59 L C 0.677 177.524 176.870 -0.038 0.000 1.032 59 L CA -0.133 54.676 54.840 -0.052 0.000 0.805 59 L CB 0.951 42.987 42.059 -0.039 0.000 1.253 59 L HN 0.130 nan 8.230 nan 0.000 0.452 60 T N -3.480 111.057 114.554 -0.028 0.000 2.936 60 T HA 0.255 4.754 4.350 0.249 0.000 0.282 60 T C 0.755 175.439 174.700 -0.026 0.000 1.003 60 T CA -0.696 61.387 62.100 -0.029 0.000 1.005 60 T CB 1.616 70.468 68.868 -0.028 0.000 1.097 60 T HN 0.531 nan 8.240 nan 0.000 0.532 61 E N 1.077 121.258 120.200 -0.032 0.000 2.108 61 E HA -0.189 4.310 4.350 0.249 0.000 0.203 61 E C 1.642 178.232 176.600 -0.016 0.000 1.022 61 E CA 1.953 58.337 56.400 -0.027 0.000 0.823 61 E CB -0.591 29.088 29.700 -0.036 0.000 0.744 61 E HN 0.716 nan 8.360 nan 0.000 0.456 62 N N 0.281 118.971 118.700 -0.017 0.000 2.461 62 N HA -0.033 4.857 4.740 0.249 0.000 0.188 62 N C 0.503 176.007 175.510 -0.009 0.000 1.134 62 N CA 0.487 53.530 53.050 -0.012 0.000 0.878 62 N CB 0.282 38.761 38.487 -0.013 0.000 0.972 62 N HN 0.152 nan 8.380 nan 0.000 0.456 63 D N -0.170 120.223 120.400 -0.012 0.000 2.183 63 D HA 0.064 4.853 4.640 0.249 0.000 0.205 63 D C 0.605 176.903 176.300 -0.004 0.000 0.962 63 D CA 0.562 54.554 54.000 -0.013 0.000 0.849 63 D CB 0.527 41.314 40.800 -0.022 0.000 0.978 63 D HN 0.221 nan 8.370 nan 0.000 0.488 64 L N 0.064 121.290 121.223 0.004 0.000 2.376 64 L HA 0.549 5.038 4.340 0.249 0.000 0.267 64 L C -0.616 176.281 176.870 0.045 0.000 1.035 64 L CA -0.884 53.971 54.840 0.025 0.000 0.800 64 L CB 1.096 43.168 42.059 0.023 0.000 1.290 64 L HN -0.209 nan 8.230 nan 0.000 0.462 65 L N 0.694 121.965 121.223 0.080 0.000 2.526 65 L HA 0.462 4.952 4.340 0.249 0.000 0.263 65 L C -0.704 176.218 176.870 0.086 0.000 0.943 65 L CA -0.299 54.584 54.840 0.071 0.000 0.859 65 L CB 2.284 44.391 42.059 0.080 0.000 1.313 65 L HN 0.342 nan 8.230 nan 0.000 0.406 66 V N 1.392 121.339 119.914 0.054 0.000 2.472 66 V HA 0.742 5.011 4.120 0.249 0.000 0.290 66 V C -0.267 175.843 176.094 0.027 0.000 1.037 66 V CA -0.628 61.711 62.300 0.066 0.000 0.908 66 V CB 1.645 33.517 31.823 0.080 0.000 0.985 66 V HN 0.745 nan 8.190 nan 0.000 0.454 67 R N 4.881 125.391 120.500 0.017 0.000 2.360 67 R HA 0.720 5.209 4.340 0.249 0.000 0.318 67 R C -1.020 175.306 176.300 0.043 0.000 0.950 67 R CA -0.498 55.582 56.100 -0.033 0.000 0.837 67 R CB 1.888 32.088 30.300 -0.166 0.000 1.165 67 R HN 0.775 nan 8.270 nan 0.000 0.458 68 I N 0.784 121.397 120.570 0.072 0.000 2.460 68 I HA 0.400 4.719 4.170 0.249 0.000 0.298 68 I C 1.091 177.288 176.117 0.134 0.000 0.989 68 I CA -0.447 60.931 61.300 0.130 0.000 1.173 68 I CB 1.984 40.072 38.000 0.146 0.000 1.338 68 I HN 0.892 nan 8.210 nan 0.000 0.456 69 G N 3.442 112.342 108.800 0.166 0.000 2.143 69 G HA2 -0.235 3.874 3.960 0.249 0.000 0.248 69 G HA3 -0.235 3.874 3.960 0.249 0.000 0.248 69 G C 0.153 175.142 174.900 0.147 0.000 0.991 69 G CA -0.235 44.967 45.100 0.171 0.000 0.689 69 G HN 0.613 nan 8.290 nan 0.000 0.522 70 K N -1.203 119.304 120.400 0.178 0.000 2.126 70 K HA 0.552 5.021 4.320 0.249 0.000 0.257 70 K C 0.817 177.639 176.600 0.370 0.000 1.007 70 K CA -0.113 56.277 56.287 0.173 0.000 0.928 70 K CB 0.998 33.501 32.500 0.006 0.000 1.013 70 K HN 0.348 nan 8.250 nan 0.000 0.473 71 H N -0.356 118.831 119.070 0.196 0.000 2.067 71 H HA 0.122 4.826 4.556 0.247 0.000 0.220 71 H C 0.146 175.669 175.328 0.325 0.000 0.883 71 H CA 0.271 56.463 56.048 0.240 0.000 1.042 71 H CB 0.258 30.065 29.762 0.076 0.000 1.305 71 H HN 0.467 nan 8.280 nan 0.000 0.430 72 S N 0.631 116.401 115.700 0.116 0.000 2.562 72 S HA 0.080 4.700 4.470 0.249 0.000 0.281 72 S C 1.477 176.030 174.600 -0.079 0.000 1.333 72 S CA -0.123 58.087 58.200 0.017 0.000 1.052 72 S CB 0.805 64.019 63.200 0.023 0.000 0.884 72 S HN 0.554 nan 8.310 nan 0.000 0.506 73 R N 1.864 122.303 120.500 -0.101 0.000 2.057 73 R HA -0.062 4.427 4.340 0.249 0.000 0.229 73 R C 2.084 178.225 176.300 -0.265 0.000 1.136 73 R CA 2.152 58.029 56.100 -0.373 0.000 0.952 73 R CB -0.797 29.442 30.300 -0.102 0.000 0.848 73 R HN 0.862 nan 8.270 nan 0.000 0.430 74 T N -0.869 113.617 114.554 -0.113 0.000 2.983 74 T HA 0.050 4.549 4.350 0.249 0.000 0.250 74 T C 0.835 175.497 174.700 -0.062 0.000 1.037 74 T CA -0.167 61.892 62.100 -0.068 0.000 1.142 74 T CB -0.247 68.611 68.868 -0.017 0.000 0.876 74 T HN 0.326 nan 8.240 nan 0.000 0.455 75 R N 0.466 120.944 120.500 -0.038 0.000 2.594 75 R HA 0.393 4.883 4.340 0.249 0.000 0.272 75 R C 0.218 176.536 176.300 0.030 0.000 1.074 75 R CA -0.859 55.240 56.100 -0.002 0.000 1.105 75 R CB 0.475 30.778 30.300 0.005 0.000 1.008 75 R HN 0.465 nan 8.270 nan 0.000 0.472 76 Y N 1.487 121.722 120.300 -0.108 0.000 2.433 76 Y HA 0.233 4.932 4.550 0.247 0.000 0.411 76 Y C -0.001 175.840 175.900 -0.099 0.000 1.383 76 Y CA -0.970 57.057 58.100 -0.122 0.000 1.896 76 Y CB 0.861 39.257 38.460 -0.105 0.000 1.750 76 Y HN 0.655 nan 8.280 nan 0.000 0.627 77 R N 1.063 121.196 120.500 -0.610 0.000 2.736 77 R HA 0.131 4.620 4.340 0.249 0.000 0.250 77 R C -0.875 175.259 176.300 -0.276 0.000 1.098 77 R CA -0.077 55.646 56.100 -0.628 0.000 0.978 77 R CB 0.465 30.354 30.300 -0.685 0.000 1.263 77 R HN 0.899 nan 8.270 nan 0.000 0.460 78 N N 2.467 121.068 118.700 -0.165 0.000 2.900 78 N HA -0.217 4.673 4.740 0.249 0.000 0.240 78 N C 0.219 175.697 175.510 -0.053 0.000 0.953 78 N CA 1.842 54.845 53.050 -0.078 0.000 0.950 78 N CB -0.610 37.829 38.487 -0.079 0.000 1.102 78 N HN 0.485 nan 8.380 nan 0.000 0.593 79 I N 0.384 120.896 120.570 -0.096 0.000 3.623 79 I HA 0.028 4.347 4.170 0.249 0.000 0.253 79 I C 1.229 177.336 176.117 -0.017 0.000 1.144 79 I CA 0.557 61.775 61.300 -0.137 0.000 1.461 79 I CB -0.788 37.005 38.000 -0.344 0.000 1.575 79 I HN 0.163 nan 8.210 nan 0.000 0.445 80 E N 2.767 122.965 120.200 -0.004 0.000 2.349 80 E HA 0.354 4.853 4.350 0.249 0.000 0.265 80 E C -0.921 175.731 176.600 0.087 0.000 1.064 80 E CA -0.451 55.984 56.400 0.057 0.000 0.886 80 E CB 1.113 30.844 29.700 0.052 0.000 1.036 80 E HN -0.068 nan 8.360 nan 0.000 0.413 81 K N 2.022 122.470 120.400 0.080 0.000 2.324 81 K HA 0.475 4.944 4.320 0.249 0.000 0.253 81 K C -1.009 175.612 176.600 0.036 0.000 0.932 81 K CA -0.433 55.896 56.287 0.069 0.000 0.799 81 K CB 1.727 34.273 32.500 0.077 0.000 1.154 81 K HN 0.494 nan 8.250 nan 0.000 0.425 82 I N 1.841 122.417 120.570 0.011 0.000 2.362 82 I HA 0.362 4.681 4.170 0.249 0.000 0.289 82 I C -0.509 175.599 176.117 -0.014 0.000 0.994 82 I CA -0.444 60.837 61.300 -0.031 0.000 1.158 82 I CB 1.842 39.785 38.000 -0.095 0.000 1.315 82 I HN 0.417 nan 8.210 nan 0.000 0.451 83 S N 6.445 122.142 115.700 -0.005 0.000 2.536 83 S HA 0.638 5.257 4.470 0.249 0.000 0.298 83 S C -0.290 174.307 174.600 -0.005 0.000 1.083 83 S CA -0.903 57.295 58.200 -0.002 0.000 0.995 83 S CB 1.951 65.156 63.200 0.008 0.000 1.058 83 S HN 0.363 nan 8.310 nan 0.000 0.488 84 M N 1.981 121.575 119.600 -0.011 0.000 2.283 84 M HA 0.471 5.101 4.480 0.249 0.000 0.314 84 M C -0.449 175.843 176.300 -0.013 0.000 1.153 84 M CA -0.477 54.817 55.300 -0.010 0.000 1.084 84 M CB -0.055 32.536 32.600 -0.014 0.000 1.468 84 M HN 0.537 nan 8.290 nan 0.000 0.474 85 L N 0.721 121.937 121.223 -0.011 0.000 2.325 85 L HA 0.282 4.772 4.340 0.249 0.000 0.279 85 L C 1.293 178.146 176.870 -0.029 0.000 1.054 85 L CA -0.157 54.672 54.840 -0.018 0.000 0.804 85 L CB 1.097 43.153 42.059 -0.006 0.000 1.200 85 L HN 0.786 nan 8.230 nan 0.000 0.436 86 E N 1.346 121.521 120.200 -0.041 0.000 2.201 86 E HA 0.035 4.534 4.350 0.249 0.000 0.193 86 E C -0.149 176.433 176.600 -0.030 0.000 0.957 86 E CA 0.409 56.791 56.400 -0.030 0.000 0.858 86 E CB 0.722 30.403 29.700 -0.031 0.000 0.816 86 E HN 0.415 nan 8.360 nan 0.000 0.475 87 K N 0.063 120.436 120.400 -0.046 0.000 2.589 87 K HA 0.373 4.842 4.320 0.249 0.000 0.265 87 K C -1.974 174.496 176.600 -0.216 0.000 0.935 87 K CA -0.324 55.874 56.287 -0.147 0.000 0.850 87 K CB 1.205 33.621 32.500 -0.141 0.000 1.372 87 K HN -0.002 nan 8.250 nan 0.000 0.420 88 I N 4.118 124.484 120.570 -0.340 0.000 2.441 88 I HA 0.421 4.740 4.170 0.249 0.000 0.295 88 I C -0.928 174.955 176.117 -0.390 0.000 0.994 88 I CA -0.961 60.225 61.300 -0.191 0.000 1.144 88 I CB 1.187 39.149 38.000 -0.064 0.000 1.314 88 I HN 0.529 nan 8.210 nan 0.000 0.445 89 Y N 6.175 126.621 120.300 0.243 0.000 2.326 89 Y HA 0.545 5.241 4.550 0.243 0.000 0.329 89 Y C -0.162 175.996 175.900 0.430 0.000 0.973 89 Y CA -0.602 57.694 58.100 0.326 0.000 1.162 89 Y CB 1.333 39.984 38.460 0.319 0.000 1.147 89 Y HN 0.297 nan 8.280 nan 0.000 0.456 90 I N 3.168 123.991 120.570 0.422 0.000 2.460 90 I HA 0.196 4.515 4.170 0.249 0.000 0.298 90 I C 0.221 176.433 176.117 0.157 0.000 0.989 90 I CA -1.007 60.434 61.300 0.236 0.000 1.173 90 I CB 1.042 39.126 38.000 0.139 0.000 1.338 90 I HN 0.611 nan 8.210 nan 0.000 0.456 91 H N 8.185 127.017 119.070 -0.397 0.000 3.070 91 H HA 0.041 4.745 4.556 0.247 0.000 0.313 91 H C -1.621 173.602 175.328 -0.175 0.000 0.997 91 H CA -1.089 54.493 56.048 -0.777 0.000 1.438 91 H CB 1.357 30.541 29.762 -0.964 0.000 1.455 91 H HN 0.386 nan 8.280 nan 0.000 0.575 92 P HA -0.168 nan 4.420 nan 0.000 0.216 92 P C 0.706 178.117 177.300 0.185 0.000 1.153 92 P CA 1.391 64.540 63.100 0.080 0.000 0.858 92 P CB 0.231 31.944 31.700 0.022 0.000 0.789 93 R N -1.498 119.206 120.500 0.341 0.000 2.363 93 R HA 0.067 4.556 4.340 0.249 0.000 0.236 93 R C 0.438 176.797 176.300 0.099 0.000 0.966 93 R CA -0.557 55.653 56.100 0.184 0.000 1.100 93 R CB -0.718 29.670 30.300 0.147 0.000 1.125 93 R HN 0.213 nan 8.270 nan 0.000 0.514 94 Y N 1.918 122.246 120.300 0.047 0.000 2.677 94 Y HA -0.020 4.686 4.550 0.260 0.000 0.335 94 Y C -0.103 175.793 175.900 -0.006 0.000 1.162 94 Y CA -0.835 57.265 58.100 0.000 0.000 1.483 94 Y CB 0.045 38.555 38.460 0.083 0.000 1.209 94 Y HN -0.111 nan 8.280 nan 0.000 0.528 95 N N 8.647 127.110 118.700 -0.395 0.000 2.767 95 N HA 0.033 4.923 4.740 0.249 0.000 0.238 95 N C -0.432 174.647 175.510 -0.718 0.000 1.083 95 N CA -0.540 52.167 53.050 -0.571 0.000 0.964 95 N CB -0.110 38.169 38.487 -0.347 0.000 1.252 95 N HN 0.819 nan 8.380 nan 0.000 0.512 96 W N 3.865 124.639 121.300 -0.875 0.000 2.564 96 W HA 0.215 5.022 4.660 0.245 0.000 0.447 96 W C 0.870 177.199 176.519 -0.317 0.000 0.701 96 W CA -0.691 56.286 57.345 -0.614 0.000 2.223 96 W CB -0.870 28.285 29.460 -0.510 0.000 0.990 96 W HN 0.527 nan 8.180 nan 0.000 0.698 97 E N 3.331 123.325 120.200 -0.343 0.000 2.223 97 E HA -0.376 4.123 4.350 0.249 0.000 0.249 97 E C 1.282 177.690 176.600 -0.321 0.000 1.008 97 E CA 3.195 59.424 56.400 -0.285 0.000 0.975 97 E CB -0.388 29.154 29.700 -0.264 0.000 0.901 97 E HN 0.396 nan 8.360 nan 0.000 0.537 98 N N 0.055 118.551 118.700 -0.340 0.000 2.214 98 N HA 0.039 4.928 4.740 0.249 0.000 0.214 98 N C 0.119 175.365 175.510 -0.440 0.000 1.132 98 N CA 0.113 52.888 53.050 -0.458 0.000 0.856 98 N CB 0.573 38.842 38.487 -0.363 0.000 1.020 98 N HN 0.345 nan 8.380 nan 0.000 0.509 99 L N 0.428 121.484 121.223 -0.278 0.000 3.717 99 L HA -0.210 4.280 4.340 0.249 0.000 0.411 99 L C -0.482 176.418 176.870 0.050 0.000 1.233 99 L CA 0.194 54.998 54.840 -0.061 0.000 0.917 99 L CB -2.450 39.564 42.059 -0.075 0.000 1.902 99 L HN 0.385 nan 8.230 nan 0.000 0.894 100 D N 0.943 121.317 120.400 -0.044 0.000 2.423 100 D HA 0.276 5.065 4.640 0.249 0.000 0.238 100 D C 0.859 177.179 176.300 0.033 0.000 1.142 100 D CA 0.297 54.291 54.000 -0.009 0.000 0.884 100 D CB 0.427 41.181 40.800 -0.077 0.000 1.199 100 D HN 0.251 nan 8.370 nan 0.000 0.438 101 R N 1.178 121.661 120.500 -0.028 0.000 3.264 101 R HA -0.258 4.232 4.340 0.249 0.000 0.251 101 R C -0.594 175.685 176.300 -0.036 0.000 0.971 101 R CA 0.223 56.219 56.100 -0.173 0.000 0.658 101 R CB -2.141 27.861 30.300 -0.497 0.000 1.095 101 R HN 0.391 nan 8.270 nan 0.000 0.443 102 N N 1.641 120.391 118.700 0.085 0.000 2.739 102 N HA 0.299 5.188 4.740 0.249 0.000 0.266 102 N C -0.497 174.997 175.510 -0.027 0.000 1.168 102 N CA 0.004 53.097 53.050 0.071 0.000 1.055 102 N CB 0.311 38.936 38.487 0.230 0.000 1.393 102 N HN 0.488 nan 8.380 nan 0.000 0.514 103 I N 0.669 121.157 120.570 -0.137 0.000 2.913 103 I HA 0.754 5.073 4.170 0.249 0.000 0.302 103 I C -1.720 174.355 176.117 -0.070 0.000 1.246 103 I CA -0.746 60.527 61.300 -0.045 0.000 1.010 103 I CB 1.845 39.860 38.000 0.025 0.000 1.259 103 I HN 0.362 nan 8.210 nan 0.000 0.434 104 A N 6.556 129.460 122.820 0.141 0.000 2.604 104 A HA 0.794 5.264 4.320 0.249 0.000 0.295 104 A C -2.201 175.648 177.584 0.441 0.000 1.067 104 A CA -0.526 51.694 52.037 0.304 0.000 0.683 104 A CB 1.716 20.797 19.000 0.134 0.000 1.281 104 A HN 0.631 nan 8.150 nan 0.000 0.407 105 L N 1.111 122.677 121.223 0.571 0.000 2.362 105 L HA 0.718 5.207 4.340 0.249 0.000 0.271 105 L C -0.548 176.647 176.870 0.543 0.000 1.002 105 L CA -0.362 54.779 54.840 0.501 0.000 0.818 105 L CB 2.107 44.389 42.059 0.371 0.000 1.298 105 L HN 0.767 nan 8.230 nan 0.000 0.420 106 M N 3.369 123.238 119.600 0.448 0.000 2.197 106 M HA 0.377 5.006 4.480 0.249 0.000 0.301 106 M C -0.807 175.557 176.300 0.107 0.000 0.987 106 M CA -0.497 54.969 55.300 0.277 0.000 0.921 106 M CB 2.309 35.007 32.600 0.163 0.000 1.569 106 M HN 0.356 nan 8.290 nan 0.000 0.431 107 K N 4.450 124.789 120.400 -0.103 0.000 2.227 107 K HA 0.553 5.023 4.320 0.249 0.000 0.280 107 K C -0.958 175.480 176.600 -0.271 0.000 1.041 107 K CA -0.444 55.492 56.287 -0.584 0.000 0.905 107 K CB 0.842 32.869 32.500 -0.787 0.000 1.068 107 K HN 0.722 nan 8.250 nan 0.000 0.470 108 L N 4.231 125.301 121.223 -0.255 0.000 2.452 108 L HA 0.099 4.588 4.340 0.249 0.000 0.267 108 L C 1.646 178.450 176.870 -0.110 0.000 1.188 108 L CA -0.164 54.603 54.840 -0.121 0.000 0.821 108 L CB 0.449 42.461 42.059 -0.079 0.000 1.102 108 L HN 0.766 nan 8.230 nan 0.000 0.470 109 K N 0.749 121.112 120.400 -0.062 0.000 2.025 109 K HA -0.015 4.455 4.320 0.249 0.000 0.207 109 K C 0.013 176.587 176.600 -0.043 0.000 1.049 109 K CA 1.404 57.663 56.287 -0.045 0.000 0.933 109 K CB 0.217 32.699 32.500 -0.030 0.000 0.714 109 K HN 0.468 nan 8.250 nan 0.000 0.438 110 K N 1.082 121.457 120.400 -0.041 0.000 2.443 110 K HA 0.279 4.749 4.320 0.249 0.000 0.252 110 K C -2.664 173.910 176.600 -0.044 0.000 0.933 110 K CA -2.082 54.182 56.287 -0.038 0.000 0.792 110 K CB 2.035 34.518 32.500 -0.029 0.000 1.185 110 K HN -0.046 nan 8.250 nan 0.000 0.425 111 P HA -0.073 nan 4.420 nan 0.000 0.265 111 P C -0.287 176.968 177.300 -0.074 0.000 1.187 111 P CA -0.272 62.789 63.100 -0.064 0.000 0.766 111 P CB 0.803 32.461 31.700 -0.071 0.000 0.820 112 V N 2.282 122.153 119.914 -0.070 0.000 2.863 112 V HA 0.546 4.815 4.120 0.249 0.000 0.307 112 V C 0.044 176.030 176.094 -0.181 0.000 1.061 112 V CA -0.554 61.713 62.300 -0.055 0.000 1.024 112 V CB 1.199 33.050 31.823 0.046 0.000 1.049 112 V HN 0.810 nan 8.190 nan 0.000 0.471 113 A N 5.017 127.772 122.820 -0.108 0.000 2.309 113 A HA 0.726 5.196 4.320 0.249 0.000 0.298 113 A C -0.622 176.968 177.584 0.010 0.000 1.165 113 A CA -0.432 51.511 52.037 -0.157 0.000 0.821 113 A CB 0.219 19.189 19.000 -0.050 0.000 1.102 113 A HN 0.650 nan 8.150 nan 0.000 0.500 114 F N 1.340 121.330 119.950 0.066 0.000 2.380 114 F HA 0.580 5.258 4.527 0.251 0.000 0.325 114 F C 1.294 177.144 175.800 0.083 0.000 1.136 114 F CA -0.044 58.012 58.000 0.092 0.000 1.171 114 F CB 1.121 40.190 39.000 0.114 0.000 1.230 114 F HN 0.797 nan 8.300 nan 0.000 0.554 115 S N -0.829 115.048 115.700 0.294 0.000 2.755 115 S HA 0.298 4.917 4.470 0.249 0.000 0.286 115 S C -0.086 174.484 174.600 -0.050 0.000 1.207 115 S CA -0.753 57.512 58.200 0.109 0.000 0.892 115 S CB 1.084 64.361 63.200 0.128 0.000 1.240 115 S HN 0.338 nan 8.310 nan 0.000 0.525 116 D N 0.061 120.272 120.400 -0.316 0.000 2.264 116 D HA 0.081 4.870 4.640 0.249 0.000 0.208 116 D C 0.781 176.713 176.300 -0.614 0.000 0.966 116 D CA 1.403 55.068 54.000 -0.560 0.000 0.864 116 D CB -0.271 40.016 40.800 -0.855 0.000 0.933 116 D HN 0.590 nan 8.370 nan 0.000 0.499 117 Y N -0.525 119.769 120.300 -0.009 0.000 2.444 117 Y HA 0.364 5.061 4.550 0.244 0.000 0.249 117 Y C 0.775 176.679 175.900 0.007 0.000 1.134 117 Y CA -0.242 57.842 58.100 -0.026 0.000 1.261 117 Y CB 0.753 39.211 38.460 -0.004 0.000 1.143 117 Y HN -0.201 nan 8.280 nan 0.000 0.523 118 I N 0.642 121.310 120.570 0.163 0.000 2.439 118 I HA 0.339 4.658 4.170 0.249 0.000 0.283 118 I C -1.277 174.954 176.117 0.190 0.000 1.023 118 I CA -0.495 60.926 61.300 0.202 0.000 1.100 118 I CB 1.411 39.581 38.000 0.285 0.000 1.238 118 I HN 0.046 nan 8.210 nan 0.000 0.445 119 H N 7.200 126.237 119.070 -0.055 0.000 3.086 119 H HA 0.409 5.113 4.556 0.246 0.000 0.353 119 H C -2.876 172.433 175.328 -0.032 0.000 1.134 119 H CA -1.097 54.801 56.048 -0.249 0.000 1.248 119 H CB 3.120 32.792 29.762 -0.150 0.000 1.878 119 H HN 0.215 nan 8.280 nan 0.000 0.527 120 P HA 0.085 nan 4.420 nan 0.000 0.275 120 P C -0.539 176.766 177.300 0.009 0.000 1.228 120 P CA -0.222 62.804 63.100 -0.124 0.000 0.786 120 P CB 1.797 33.337 31.700 -0.266 0.000 0.927 121 V N 3.252 123.118 119.914 -0.081 0.000 2.837 121 V HA 0.262 4.531 4.120 0.249 0.000 0.310 121 V C -0.131 175.768 176.094 -0.326 0.000 1.059 121 V CA -0.467 61.517 62.300 -0.527 0.000 1.004 121 V CB 1.288 32.483 31.823 -1.048 0.000 1.045 121 V HN 0.689 nan 8.190 nan 0.000 0.465 122 C N 5.398 124.453 119.300 -0.409 0.000 2.466 122 C HA 0.497 5.106 4.460 0.249 0.000 0.379 122 C C 0.193 175.122 174.990 -0.100 0.000 1.251 122 C CA -0.816 58.014 59.018 -0.314 0.000 2.263 122 C CB -0.059 27.253 27.740 -0.714 0.000 2.511 122 C HN 0.725 nan 8.230 nan 0.000 0.573 123 L N 4.937 126.190 121.223 0.050 0.000 2.322 123 L HA 0.441 4.930 4.340 0.249 0.000 0.279 123 L C -1.768 175.298 176.870 0.326 0.000 1.036 123 L CA -1.355 53.586 54.840 0.169 0.000 0.807 123 L CB 1.355 43.486 42.059 0.121 0.000 1.226 123 L HN 0.478 nan 8.230 nan 0.000 0.433 124 P HA 0.089 nan 4.420 nan 0.000 0.274 124 P C -1.490 175.934 177.300 0.206 0.000 1.231 124 P CA -0.374 62.855 63.100 0.214 0.000 0.790 124 P CB 0.938 32.679 31.700 0.069 0.000 0.951 125 D N 1.147 121.565 120.400 0.031 0.000 2.385 125 D HA 0.153 4.943 4.640 0.249 0.000 0.254 125 D C 1.105 177.247 176.300 -0.264 0.000 1.053 125 D CA -0.836 53.192 54.000 0.047 0.000 0.992 125 D CB 1.648 42.456 40.800 0.014 0.000 1.145 125 D HN 0.325 nan 8.370 nan 0.000 0.523 126 R N 0.130 120.465 120.500 -0.275 0.000 2.112 126 R HA -0.276 4.214 4.340 0.249 0.000 0.242 126 R C 1.873 177.862 176.300 -0.517 0.000 1.137 126 R CA 2.282 57.948 56.100 -0.723 0.000 0.944 126 R CB -0.286 29.915 30.300 -0.166 0.000 0.857 126 R HN 0.569 nan 8.270 nan 0.000 0.435 127 E N 0.440 120.474 120.200 -0.277 0.000 2.038 127 E HA -0.101 4.399 4.350 0.249 0.000 0.195 127 E C -0.131 176.310 176.600 -0.264 0.000 1.000 127 E CA 1.626 57.895 56.400 -0.219 0.000 0.803 127 E CB -0.354 29.261 29.700 -0.142 0.000 0.750 127 E HN 0.227 nan 8.360 nan 0.000 0.448 128 T N 1.623 115.988 114.554 -0.316 0.000 2.793 128 T HA 0.174 4.674 4.350 0.249 0.000 0.289 128 T C 0.746 175.230 174.700 -0.360 0.000 0.956 128 T CA 0.939 62.801 62.100 -0.395 0.000 1.177 128 T CB 0.111 68.583 68.868 -0.660 0.000 0.897 128 T HN 0.377 nan 8.240 nan 0.000 0.533 129 L N 1.224 122.424 121.223 -0.039 0.000 2.208 129 L HA -0.118 4.371 4.340 0.249 0.000 0.478 129 L C 0.572 177.470 176.870 0.046 0.000 0.724 129 L CA 0.102 54.978 54.840 0.059 0.000 2.975 129 L CB -1.020 40.982 42.059 -0.095 0.000 0.837 129 L HN 0.426 nan 8.230 nan 0.000 0.703 130 L N 3.112 124.251 121.223 -0.140 0.000 2.391 130 L HA 0.262 4.751 4.340 0.249 0.000 0.249 130 L C 0.334 177.034 176.870 -0.283 0.000 1.308 130 L CA 1.106 55.773 54.840 -0.288 0.000 1.209 130 L CB -0.203 41.616 42.059 -0.400 0.000 1.401 130 L HN 0.097 nan 8.230 nan 0.000 0.416 131 Q N 1.602 121.207 119.800 -0.325 0.000 2.377 131 Q HA 0.587 5.076 4.340 0.249 0.000 0.271 131 Q C -0.263 175.451 176.000 -0.478 0.000 1.077 131 Q CA -0.732 54.780 55.803 -0.486 0.000 0.820 131 Q CB 1.994 30.231 28.738 -0.835 0.000 1.347 131 Q HN 0.421 nan 8.270 nan 0.000 0.444 132 A N 0.367 122.971 122.820 -0.359 0.000 2.511 132 A HA 0.458 4.927 4.320 0.249 0.000 0.242 132 A C 1.180 178.606 177.584 -0.263 0.000 1.069 132 A CA 1.240 53.118 52.037 -0.265 0.000 0.763 132 A CB -0.427 18.452 19.000 -0.202 0.000 1.001 132 A HN 1.038 nan 8.150 nan 0.000 0.498 133 G N 0.720 109.429 108.800 -0.150 0.000 2.308 133 G HA2 -0.207 3.902 3.960 0.249 0.000 0.221 133 G HA3 -0.207 3.902 3.960 0.249 0.000 0.221 133 G C 0.150 175.100 174.900 0.083 0.000 1.032 133 G CA 0.185 45.252 45.100 -0.055 0.000 0.623 133 G HN 0.733 nan 8.290 nan 0.000 0.506 134 Y N 1.932 122.185 120.300 -0.077 0.000 2.397 134 Y HA 0.571 5.267 4.550 0.245 0.000 0.335 134 Y C 1.143 177.009 175.900 -0.056 0.000 1.213 134 Y CA -0.670 57.386 58.100 -0.072 0.000 1.391 134 Y CB 0.551 38.956 38.460 -0.092 0.000 1.293 134 Y HN 0.138 nan 8.280 nan 0.000 0.557 135 K N 1.267 121.725 120.400 0.097 0.000 2.138 135 K HA 0.660 5.129 4.320 0.249 0.000 0.263 135 K C 0.222 176.799 176.600 -0.038 0.000 0.965 135 K CA -0.601 55.702 56.287 0.027 0.000 0.868 135 K CB 1.722 34.224 32.500 0.002 0.000 1.083 135 K HN 0.861 nan 8.250 nan 0.000 0.443 136 G N 1.072 109.781 108.800 -0.152 0.000 2.735 136 G HA2 0.532 4.642 3.960 0.249 0.000 0.301 136 G HA3 0.532 4.642 3.960 0.249 0.000 0.301 136 G C -1.346 173.181 174.900 -0.622 0.000 1.279 136 G CA -0.615 44.121 45.100 -0.606 0.000 1.019 136 G HN 0.518 nan 8.290 nan 0.000 0.497 137 R N -0.604 119.512 120.500 -0.640 0.000 2.621 137 R HA 0.625 5.114 4.340 0.249 0.000 0.292 137 R C -1.658 174.472 176.300 -0.283 0.000 0.969 137 R CA -0.439 55.488 56.100 -0.289 0.000 0.887 137 R CB 2.130 32.427 30.300 -0.005 0.000 1.180 137 R HN 0.327 nan 8.270 nan 0.000 0.450 138 V N 3.159 123.008 119.914 -0.108 0.000 2.555 138 V HA 0.545 4.814 4.120 0.249 0.000 0.302 138 V C -0.275 175.831 176.094 0.019 0.000 1.038 138 V CA -0.590 61.736 62.300 0.044 0.000 0.887 138 V CB 1.977 33.921 31.823 0.201 0.000 0.991 138 V HN 1.016 nan 8.190 nan 0.000 0.434 139 T N 0.444 115.005 114.554 0.012 0.000 2.906 139 T HA 0.971 5.471 4.350 0.249 0.000 0.295 139 T C -0.203 174.412 174.700 -0.141 0.000 1.075 139 T CA -0.332 61.708 62.100 -0.101 0.000 1.005 139 T CB 2.189 70.961 68.868 -0.160 0.000 1.136 139 T HN 1.471 nan 8.240 nan 0.000 0.498 140 G N -0.415 108.198 108.800 -0.311 0.000 2.316 140 G HA2 0.387 4.496 3.960 0.249 0.000 0.296 140 G HA3 0.387 4.496 3.960 0.249 0.000 0.296 140 G C -1.383 173.285 174.900 -0.386 0.000 1.399 140 G CA -0.855 44.055 45.100 -0.317 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.190 122.517 121.300 0.045 0.000 3.067 141 W HA 0.400 5.211 4.660 0.252 0.000 0.417 141 W C 1.072 177.614 176.519 0.038 0.000 1.029 141 W CA -0.200 57.163 57.345 0.030 0.000 1.992 141 W CB 0.842 30.322 29.460 0.033 0.000 1.122 141 W HN 0.825 nan 8.180 nan 0.000 0.681 142 G N 1.469 110.382 108.800 0.190 0.000 2.653 142 G HA2 -0.002 4.107 3.960 0.249 0.000 0.265 142 G HA3 -0.002 4.107 3.960 0.249 0.000 0.265 142 G C 0.374 175.340 174.900 0.110 0.000 1.237 142 G CA -0.448 44.739 45.100 0.144 0.000 0.946 142 G HN -0.081 nan 8.290 nan 0.000 0.522 143 N N -0.784 117.970 118.700 0.090 0.000 2.374 143 N HA 0.000 4.890 4.740 0.249 0.000 0.241 143 N C 1.297 176.844 175.510 0.062 0.000 1.262 143 N CA -0.106 52.987 53.050 0.071 0.000 0.880 143 N CB 1.089 39.612 38.487 0.061 0.000 1.105 143 N HN 0.323 nan 8.380 nan 0.000 0.438 144 L N -0.026 121.229 121.223 0.053 0.000 2.558 144 L HA 0.140 4.629 4.340 0.249 0.000 0.225 144 L C 0.489 177.384 176.870 0.041 0.000 1.128 144 L CA 0.754 55.621 54.840 0.045 0.000 0.868 144 L CB -0.008 42.075 42.059 0.040 0.000 1.006 144 L HN 0.265 nan 8.230 nan 0.000 0.454 145 K N -0.784 119.641 120.400 0.041 0.000 2.568 145 K HA 0.121 4.590 4.320 0.249 0.000 0.273 145 K C 0.179 176.802 176.600 0.037 0.000 0.951 145 K CA -0.370 55.939 56.287 0.036 0.000 0.854 145 K CB 2.292 34.810 32.500 0.030 0.000 1.424 145 K HN -0.227 nan 8.250 nan 0.000 0.427 146 E N 0.622 120.843 120.200 0.035 0.000 2.047 146 E HA -0.110 4.390 4.350 0.249 0.000 0.191 146 E C 0.275 176.894 176.600 0.031 0.000 0.987 146 E CA 1.435 57.856 56.400 0.035 0.000 0.799 146 E CB 0.359 30.079 29.700 0.032 0.000 0.752 146 E HN 0.492 nan 8.360 nan 0.000 0.449 150 G N 1.914 110.734 108.800 0.033 0.000 2.205 150 G HA2 -0.356 3.753 3.960 0.249 0.000 0.269 150 G HA3 -0.356 3.753 3.960 0.249 0.000 0.269 150 G C 0.071 174.999 174.900 0.048 0.000 0.977 150 G CA 1.570 46.692 45.100 0.037 0.000 0.652 150 G HN 0.276 nan 8.290 nan 0.000 0.539 151 Q N 0.471 120.302 119.800 0.052 0.000 2.377 151 Q HA 0.656 5.146 4.340 0.249 0.000 0.271 151 Q C -2.396 173.648 176.000 0.074 0.000 1.077 151 Q CA -2.069 53.777 55.803 0.071 0.000 0.820 151 Q CB 2.902 31.682 28.738 0.071 0.000 1.347 151 Q HN 0.231 nan 8.270 nan 0.000 0.444 152 P HA 0.145 nan 4.420 nan 0.000 0.278 152 P C -0.420 176.943 177.300 0.104 0.000 1.258 152 P CA -0.291 62.862 63.100 0.089 0.000 0.811 152 P CB 1.579 33.330 31.700 0.085 0.000 1.063 153 S N -0.176 115.567 115.700 0.071 0.000 2.478 153 S HA 0.141 4.761 4.470 0.249 0.000 0.222 153 S C 0.730 175.366 174.600 0.059 0.000 1.008 153 S CA 0.175 58.410 58.200 0.058 0.000 0.928 153 S CB -0.163 63.058 63.200 0.036 0.000 0.781 153 S HN 0.290 nan 8.310 nan 0.000 0.518 154 V N 1.628 121.570 119.914 0.047 0.000 2.962 154 V HA 0.467 4.736 4.120 0.249 0.000 0.313 154 V C -0.538 175.528 176.094 -0.047 0.000 1.099 154 V CA -1.246 61.015 62.300 -0.065 0.000 0.971 154 V CB 1.971 33.650 31.823 -0.241 0.000 1.028 154 V HN 0.462 nan 8.190 nan 0.000 0.430 155 L N 4.079 125.210 121.223 -0.153 0.000 2.615 155 L HA 0.100 4.590 4.340 0.249 0.000 0.284 155 L C 0.081 176.731 176.870 -0.366 0.000 1.237 155 L CA 1.141 55.615 54.840 -0.611 0.000 0.905 155 L CB 0.105 41.819 42.059 -0.574 0.000 1.149 155 L HN 0.642 nan 8.230 nan 0.000 0.499 156 Q N 3.989 123.569 119.800 -0.367 0.000 2.257 156 Q HA 0.642 5.132 4.340 0.249 0.000 0.262 156 Q C -1.093 174.806 176.000 -0.168 0.000 0.997 156 Q CA -0.594 55.099 55.803 -0.184 0.000 0.873 156 Q CB 2.390 31.064 28.738 -0.106 0.000 1.312 156 Q HN 0.598 nan 8.270 nan 0.000 0.450 157 V N 0.886 120.745 119.914 -0.092 0.000 2.925 157 V HA 0.796 5.065 4.120 0.249 0.000 0.311 157 V C -1.595 174.491 176.094 -0.014 0.000 1.104 157 V CA -0.663 61.597 62.300 -0.067 0.000 0.954 157 V CB 2.397 34.174 31.823 -0.076 0.000 1.022 157 V HN 0.544 nan 8.190 nan 0.000 0.427 158 V N 5.506 125.424 119.914 0.006 0.000 2.969 158 V HA 0.645 4.915 4.120 0.249 0.000 0.304 158 V C -1.482 174.636 176.094 0.041 0.000 1.192 158 V CA -0.692 61.635 62.300 0.045 0.000 0.962 158 V CB 2.702 34.571 31.823 0.076 0.000 1.045 158 V HN 0.990 nan 8.190 nan 0.000 0.428 159 N N 5.725 124.465 118.700 0.068 0.000 2.419 159 N HA 0.697 5.586 4.740 0.249 0.000 0.277 159 N C -1.152 174.392 175.510 0.057 0.000 1.006 159 N CA -0.152 52.921 53.050 0.038 0.000 0.923 159 N CB 1.823 40.347 38.487 0.061 0.000 1.140 159 N HN 0.602 nan 8.380 nan 0.000 0.488 160 L N 2.631 123.840 121.223 -0.023 0.000 2.401 160 L HA 0.567 5.056 4.340 0.249 0.000 0.266 160 L C -2.350 174.458 176.870 -0.104 0.000 0.991 160 L CA -1.950 52.828 54.840 -0.103 0.000 0.818 160 L CB 2.929 45.013 42.059 0.042 0.000 1.321 160 L HN 0.266 nan 8.230 nan 0.000 0.413 161 P HA 0.247 nan 4.420 nan 0.000 0.280 161 P C -0.462 176.787 177.300 -0.085 0.000 1.244 161 P CA -0.226 62.777 63.100 -0.162 0.000 0.784 161 P CB 1.148 32.686 31.700 -0.270 0.000 0.913 162 I N 2.541 123.088 120.570 -0.039 0.000 2.692 162 I HA 0.075 4.395 4.170 0.249 0.000 0.284 162 I C 0.688 176.705 176.117 -0.166 0.000 1.159 162 I CA -0.135 61.096 61.300 -0.115 0.000 1.423 162 I CB 0.566 38.453 38.000 -0.189 0.000 1.380 162 I HN 0.083 nan 8.210 nan 0.000 0.580 163 V N 5.068 124.856 119.914 -0.210 0.000 2.667 163 V HA 0.195 4.464 4.120 0.249 0.000 0.308 163 V C -0.156 175.796 176.094 -0.236 0.000 1.048 163 V CA -0.905 61.229 62.300 -0.277 0.000 0.928 163 V CB 1.790 33.309 31.823 -0.507 0.000 1.004 163 V HN 0.658 nan 8.190 nan 0.000 0.444 164 E N 1.919 121.994 120.200 -0.208 0.000 2.452 164 E HA 0.055 4.554 4.350 0.249 0.000 0.261 164 E C 1.054 177.575 176.600 -0.132 0.000 0.987 164 E CA 0.157 56.467 56.400 -0.150 0.000 0.926 164 E CB 0.372 30.001 29.700 -0.119 0.000 0.934 164 E HN 0.504 nan 8.360 nan 0.000 0.452 165 R N 3.890 124.344 120.500 -0.077 0.000 2.091 165 R HA -0.136 4.353 4.340 0.249 0.000 0.238 165 R C -0.836 175.458 176.300 -0.010 0.000 1.136 165 R CA 1.549 57.633 56.100 -0.026 0.000 0.959 165 R CB -0.832 29.473 30.300 0.008 0.000 0.856 165 R HN 0.462 nan 8.270 nan 0.000 0.437 166 P HA -0.136 nan 4.420 nan 0.000 0.215 166 P C 1.246 178.546 177.300 0.000 0.000 1.153 166 P CA 1.124 64.224 63.100 -0.000 0.000 0.853 166 P CB 0.053 31.748 31.700 -0.009 0.000 0.788 167 V N -0.657 119.229 119.914 -0.047 0.000 2.343 167 V HA -0.277 3.992 4.120 0.249 0.000 0.247 167 V C 2.511 178.568 176.094 -0.062 0.000 1.051 167 V CA 1.951 64.212 62.300 -0.066 0.000 1.036 167 V CB -1.507 30.218 31.823 -0.163 0.000 0.654 167 V HN 0.211 nan 8.190 nan 0.000 0.451 168 c N -0.314 118.218 118.600 -0.113 0.000 2.429 168 c HA -0.176 4.544 4.570 0.249 0.000 0.277 168 c C 2.773 177.004 174.090 0.234 0.000 1.262 168 c CA 1.388 57.709 56.329 -0.013 0.000 1.733 168 c CB -0.922 41.560 42.510 -0.047 0.000 2.010 168 c HN 0.587 nan 8.230 nan 0.000 0.483 169 K N 0.685 121.182 120.400 0.161 0.000 2.097 169 K HA -0.150 4.319 4.320 0.249 0.000 0.206 169 K C 1.287 177.974 176.600 0.146 0.000 1.049 169 K CA 1.536 57.922 56.287 0.164 0.000 0.933 169 K CB -0.183 32.380 32.500 0.104 0.000 0.717 169 K HN 0.438 nan 8.250 nan 0.000 0.442 170 D N -0.101 120.372 120.400 0.121 0.000 2.363 170 D HA -0.058 4.731 4.640 0.249 0.000 0.220 170 D C 1.410 177.801 176.300 0.151 0.000 0.994 170 D CA 0.773 54.841 54.000 0.112 0.000 0.890 170 D CB 0.359 41.209 40.800 0.084 0.000 0.906 170 D HN 0.283 nan 8.370 nan 0.000 0.530 171 S N -1.052 114.781 115.700 0.222 0.000 2.575 171 S HA 0.075 4.694 4.470 0.249 0.000 0.215 171 S C 0.782 175.531 174.600 0.248 0.000 0.966 171 S CA -0.189 58.175 58.200 0.273 0.000 0.911 171 S CB 0.542 64.022 63.200 0.465 0.000 0.780 171 S HN 0.058 nan 8.310 nan 0.000 0.514 172 T N 0.014 114.699 114.554 0.219 0.000 2.802 172 T HA 0.445 4.944 4.350 0.249 0.000 0.311 172 T C -0.198 174.566 174.700 0.108 0.000 1.405 172 T CA -0.804 61.404 62.100 0.179 0.000 1.016 172 T CB 1.431 70.445 68.868 0.243 0.000 1.352 172 T HN 0.129 nan 8.240 nan 0.000 0.498 173 R N 1.257 121.793 120.500 0.061 0.000 2.280 173 R HA 0.355 4.844 4.340 0.249 0.000 0.195 173 R C 0.594 176.881 176.300 -0.022 0.000 0.935 173 R CA 0.130 56.241 56.100 0.017 0.000 1.033 173 R CB 0.027 30.326 30.300 -0.001 0.000 0.964 173 R HN 0.518 nan 8.270 nan 0.000 0.489 174 I N 2.082 122.627 120.570 -0.043 0.000 2.588 174 I HA 0.008 4.327 4.170 0.249 0.000 0.283 174 I C 0.792 176.862 176.117 -0.078 0.000 1.119 174 I CA -0.234 60.980 61.300 -0.142 0.000 1.419 174 I CB 0.568 38.356 38.000 -0.353 0.000 1.394 174 I HN -0.011 nan 8.210 nan 0.000 0.562 175 R N 7.551 127.989 120.500 -0.102 0.000 2.404 175 R HA 0.210 4.699 4.340 0.249 0.000 0.315 175 R C -0.412 175.879 176.300 -0.015 0.000 1.032 175 R CA -0.241 55.830 56.100 -0.049 0.000 0.992 175 R CB 0.132 30.390 30.300 -0.070 0.000 0.959 175 R HN 0.592 nan 8.270 nan 0.000 0.428 176 I N 1.852 122.457 120.570 0.058 0.000 2.385 176 I HA 0.412 4.731 4.170 0.249 0.000 0.294 176 I C 0.139 176.321 176.117 0.108 0.000 0.988 176 I CA -0.689 60.690 61.300 0.132 0.000 1.265 176 I CB 1.850 39.992 38.000 0.236 0.000 1.388 176 I HN 0.556 nan 8.210 nan 0.000 0.480 177 T N 0.228 114.852 114.554 0.117 0.000 2.937 177 T HA 0.318 4.817 4.350 0.249 0.000 0.283 177 T C 0.560 175.325 174.700 0.109 0.000 1.012 177 T CA -0.584 61.565 62.100 0.081 0.000 0.997 177 T CB 1.608 70.502 68.868 0.044 0.000 1.136 177 T HN 0.609 nan 8.240 nan 0.000 0.551 178 D N 0.588 121.030 120.400 0.071 0.000 2.350 178 D HA -0.069 4.720 4.640 0.249 0.000 0.216 178 D C 1.313 177.662 176.300 0.081 0.000 0.968 178 D CA 0.716 54.759 54.000 0.072 0.000 0.894 178 D CB -0.128 40.684 40.800 0.020 0.000 0.909 178 D HN 0.741 nan 8.370 nan 0.000 0.520 179 N N 0.172 118.922 118.700 0.083 0.000 2.327 179 N HA 0.032 4.922 4.740 0.249 0.000 0.231 179 N C -0.047 175.595 175.510 0.220 0.000 1.130 179 N CA -0.001 53.118 53.050 0.116 0.000 0.845 179 N CB 0.454 38.958 38.487 0.027 0.000 1.073 179 N HN 0.116 nan 8.380 nan 0.000 0.496 180 M N 0.810 120.564 119.600 0.257 0.000 2.501 180 M HA 0.498 5.127 4.480 0.249 0.000 0.293 180 M C -1.529 174.950 176.300 0.299 0.000 1.192 180 M CA -1.025 54.415 55.300 0.234 0.000 0.886 180 M CB 2.399 35.166 32.600 0.279 0.000 1.710 180 M HN 0.064 nan 8.290 nan 0.000 0.457 181 F N 0.340 120.355 119.950 0.108 0.000 2.645 181 F HA 0.891 5.559 4.527 0.235 0.000 0.310 181 F C -1.084 174.604 175.800 -0.187 0.000 1.102 181 F CA -1.502 56.468 58.000 -0.051 0.000 0.952 181 F CB 0.835 39.739 39.000 -0.160 0.000 1.326 181 F HN 0.828 nan 8.300 nan 0.000 0.456 182 c N 1.727 120.259 118.600 -0.113 0.000 2.779 182 c HA 1.029 5.749 4.570 0.249 0.000 0.314 182 c C -0.577 173.406 174.090 -0.178 0.000 1.231 182 c CA -0.051 56.010 56.329 -0.447 0.000 1.652 182 c CB 0.780 42.621 42.510 -1.115 0.000 2.198 182 c HN 1.572 nan 8.230 nan 0.000 0.483 183 A N 1.506 124.274 122.820 -0.086 0.000 2.486 183 A HA 0.751 5.221 4.320 0.249 0.000 0.300 183 A C -1.507 176.149 177.584 0.120 0.000 1.048 183 A CA -0.459 51.572 52.037 -0.011 0.000 0.696 183 A CB 0.690 19.678 19.000 -0.020 0.000 1.278 183 A HN 0.902 nan 8.150 nan 0.000 0.405 184 Y N 1.148 121.559 120.300 0.184 0.000 2.336 184 Y HA 0.225 4.927 4.550 0.252 0.000 0.331 184 Y C 1.521 177.545 175.900 0.206 0.000 1.211 184 Y CA 0.366 58.561 58.100 0.158 0.000 1.346 184 Y CB 1.096 39.610 38.460 0.090 0.000 1.271 184 Y HN 0.749 nan 8.280 nan 0.000 0.538 185 K N 1.549 122.175 120.400 0.376 0.000 2.418 185 K HA -0.006 4.464 4.320 0.249 0.000 0.195 185 K C 0.109 176.818 176.600 0.182 0.000 1.035 185 K CA 0.174 56.647 56.287 0.310 0.000 1.003 185 K CB 0.004 32.652 32.500 0.247 0.000 0.793 185 K HN 0.611 nan 8.250 nan 0.000 0.494 186 K N 1.072 121.236 120.400 -0.394 0.000 2.406 186 K HA -0.262 4.207 4.320 0.249 0.000 0.443 186 K C -0.133 176.240 176.600 -0.378 0.000 2.139 186 K CA 1.160 57.114 56.287 -0.556 0.000 1.603 186 K CB -0.053 31.779 32.500 -1.113 0.000 0.989 186 K HN 0.216 nan 8.250 nan 0.000 0.477 187 R N -0.566 119.847 120.500 -0.145 0.000 3.018 187 R HA 0.777 5.267 4.340 0.249 0.000 0.243 187 R C -0.268 176.141 176.300 0.181 0.000 1.315 187 R CA -0.676 55.465 56.100 0.068 0.000 1.039 187 R CB 2.134 32.452 30.300 0.030 0.000 1.315 187 R HN 0.843 nan 8.270 nan 0.000 0.492 188 G N 0.633 109.537 108.800 0.173 0.000 2.326 188 G HA2 0.295 4.404 3.960 0.249 0.000 0.478 188 G HA3 0.295 4.404 3.960 0.249 0.000 0.478 188 G C -2.051 172.943 174.900 0.158 0.000 1.551 188 G CA -0.568 44.633 45.100 0.169 0.000 0.946 188 G HN 0.608 nan 8.290 nan 0.000 0.671 189 D N -0.927 119.552 120.400 0.132 0.000 2.926 189 D HA 0.688 5.478 4.640 0.249 0.000 0.282 189 D C 0.068 176.442 176.300 0.123 0.000 1.201 189 D CA 0.648 54.728 54.000 0.133 0.000 0.735 189 D CB 1.159 42.014 40.800 0.090 0.000 1.257 189 D HN 1.342 nan 8.370 nan 0.000 0.428 190 A N 0.118 123.018 122.820 0.132 0.000 2.286 190 A HA 0.754 5.223 4.320 0.249 0.000 0.286 190 A C -0.037 177.592 177.584 0.076 0.000 1.097 190 A CA -0.159 51.946 52.037 0.112 0.000 0.821 190 A CB 0.826 19.895 19.000 0.114 0.000 1.076 190 A HN 0.689 nan 8.150 nan 0.000 0.490 191 c N -0.527 118.120 118.600 0.078 0.000 3.316 191 c HA 0.519 5.238 4.570 0.249 0.000 0.360 191 c C -0.047 174.096 174.090 0.088 0.000 1.560 191 c CA -0.534 55.840 56.329 0.075 0.000 1.229 191 c CB 0.953 43.504 42.510 0.068 0.000 1.823 191 c HN 1.014 nan 8.230 nan 0.000 0.440 192 E N 0.184 120.435 120.200 0.085 0.000 2.694 192 E HA 0.309 4.809 4.350 0.249 0.000 0.250 192 E C 1.034 177.695 176.600 0.101 0.000 0.963 192 E CA 1.603 58.059 56.400 0.094 0.000 0.949 192 E CB -0.076 29.670 29.700 0.076 0.000 0.911 192 E HN 1.327 nan 8.360 nan 0.000 0.500 193 G N 4.459 113.329 108.800 0.115 0.000 2.213 193 G HA2 -0.214 3.896 3.960 0.249 0.000 0.226 193 G HA3 -0.214 3.896 3.960 0.249 0.000 0.226 193 G C 0.568 175.560 174.900 0.153 0.000 0.992 193 G CA 0.222 45.399 45.100 0.127 0.000 0.632 193 G HN 0.654 nan 8.290 nan 0.000 0.511 194 D N 0.953 121.435 120.400 0.137 0.000 2.367 194 D HA 0.205 4.994 4.640 0.249 0.000 0.207 194 D C 1.303 177.686 176.300 0.138 0.000 1.034 194 D CA 0.628 54.709 54.000 0.134 0.000 0.861 194 D CB 0.232 41.099 40.800 0.112 0.000 0.943 194 D HN 0.363 nan 8.370 nan 0.000 0.515 195 S N -0.354 115.431 115.700 0.142 0.000 2.558 195 S HA 0.296 4.916 4.470 0.249 0.000 0.291 195 S C 1.600 176.253 174.600 0.088 0.000 1.306 195 S CA 0.772 59.060 58.200 0.148 0.000 1.056 195 S CB 0.992 64.325 63.200 0.222 0.000 0.836 195 S HN 0.464 nan 8.310 nan 0.000 0.504 196 G N 1.785 110.637 108.800 0.086 0.000 2.253 196 G HA2 -0.200 3.910 3.960 0.249 0.000 0.251 196 G HA3 -0.200 3.910 3.960 0.249 0.000 0.251 196 G C 0.445 175.436 174.900 0.151 0.000 0.998 196 G CA -0.018 45.133 45.100 0.084 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.966 109.869 108.800 0.170 0.000 2.606 197 G HA2 0.561 4.671 3.960 0.249 0.000 0.252 197 G HA3 0.561 4.671 3.960 0.249 0.000 0.252 197 G C -1.919 173.126 174.900 0.242 0.000 1.206 197 G CA -0.131 45.087 45.100 0.195 0.000 0.861 197 G HN 0.382 nan 8.290 nan 0.000 0.561 198 P HA 0.298 nan 4.420 nan 0.000 0.286 198 P C -1.414 176.075 177.300 0.315 0.000 1.261 198 P CA -0.543 62.725 63.100 0.279 0.000 0.821 198 P CB 1.546 33.392 31.700 0.243 0.000 1.013 199 F N 4.671 124.739 119.950 0.196 0.000 2.375 199 F HA 0.394 5.038 4.527 0.195 0.000 0.361 199 F C -0.578 175.303 175.800 0.136 0.000 1.117 199 F CA -0.672 57.403 58.000 0.123 0.000 1.037 199 F CB 0.760 39.764 39.000 0.007 0.000 1.192 199 F HN 0.159 nan 8.300 nan 0.000 0.452 200 V N 4.505 124.374 119.914 -0.075 0.000 2.815 200 V HA 0.712 4.982 4.120 0.249 0.000 0.314 200 V C -0.689 175.432 176.094 0.045 0.000 1.064 200 V CA -0.902 61.450 62.300 0.088 0.000 0.952 200 V CB 2.031 33.981 31.823 0.212 0.000 1.020 200 V HN 0.833 nan 8.190 nan 0.000 0.439 201 M N 2.702 122.380 119.600 0.131 0.000 2.518 201 M HA 0.526 5.155 4.480 0.249 0.000 0.300 201 M C -0.845 175.361 176.300 -0.157 0.000 1.175 201 M CA -0.580 54.712 55.300 -0.014 0.000 0.890 201 M CB 2.765 35.347 32.600 -0.031 0.000 1.710 201 M HN 0.811 nan 8.290 nan 0.000 0.453 202 K N 1.173 121.250 120.400 -0.539 0.000 2.227 202 K HA 0.359 4.829 4.320 0.249 0.000 0.280 202 K C 0.226 176.578 176.600 -0.413 0.000 1.041 202 K CA -0.139 55.636 56.287 -0.854 0.000 0.905 202 K CB 1.554 33.233 32.500 -1.368 0.000 1.068 202 K HN 0.743 nan 8.250 nan 0.000 0.470 203 S N 3.584 119.152 115.700 -0.220 0.000 2.163 203 S HA -0.142 4.478 4.470 0.249 0.000 0.151 203 S C 0.700 175.193 174.600 -0.178 0.000 1.382 203 S CA 1.100 59.219 58.200 -0.135 0.000 2.383 203 S CB -0.445 62.791 63.200 0.059 0.000 0.325 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 0.627 119.317 118.700 -0.016 0.000 2.300 204 N HA -0.374 4.516 4.740 0.249 0.000 0.235 204 N C -0.005 175.496 175.510 -0.016 0.000 1.305 204 N CA 1.146 54.198 53.050 0.003 0.000 0.781 204 N CB -1.642 36.873 38.487 0.046 0.000 1.217 204 N HN 0.666 nan 8.380 nan 0.000 0.603 205 N N -1.361 117.303 118.700 -0.059 0.000 2.732 205 N HA -0.201 4.689 4.740 0.249 0.000 0.250 205 N C -0.872 174.566 175.510 -0.120 0.000 1.097 205 N CA 1.530 54.519 53.050 -0.102 0.000 0.812 205 N CB -0.482 37.974 38.487 -0.052 0.000 1.148 205 N HN 0.565 nan 8.380 nan 0.000 0.572 206 R N -0.819 119.622 120.500 -0.100 0.000 2.536 206 R HA 0.355 4.844 4.340 0.249 0.000 0.279 206 R C -0.462 175.681 176.300 -0.262 0.000 1.001 206 R CA -0.499 55.512 56.100 -0.148 0.000 1.027 206 R CB 0.638 30.786 30.300 -0.253 0.000 1.096 206 R HN 0.099 nan 8.270 nan 0.000 0.502 207 W N 1.517 122.671 121.300 -0.244 0.000 2.316 207 W HA 0.271 5.077 4.660 0.242 0.000 0.311 207 W C -0.430 175.790 176.519 -0.498 0.000 1.217 207 W CA 0.044 57.229 57.345 -0.267 0.000 1.199 207 W CB 0.493 29.771 29.460 -0.304 0.000 1.202 207 W HN 0.402 nan 8.180 nan 0.000 0.528 208 Y N 1.240 121.507 120.300 -0.054 0.000 2.409 208 Y HA 0.217 4.911 4.550 0.240 0.000 0.343 208 Y C 0.143 176.017 175.900 -0.042 0.000 0.973 208 Y CA -1.327 56.726 58.100 -0.079 0.000 1.064 208 Y CB 1.888 40.312 38.460 -0.059 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.514 123.375 119.800 0.101 0.000 2.377 209 Q HA 0.199 4.689 4.340 0.249 0.000 0.249 209 Q C 0.030 176.169 176.000 0.233 0.000 1.005 209 Q CA -0.402 55.480 55.803 0.131 0.000 0.912 209 Q CB 0.612 29.393 28.738 0.071 0.000 1.223 209 Q HN 0.761 nan 8.270 nan 0.000 0.459 210 M N 1.952 121.730 119.600 0.297 0.000 2.394 210 M HA 0.260 4.890 4.480 0.249 0.000 0.266 210 M C 0.800 177.335 176.300 0.392 0.000 1.098 210 M CA 0.701 56.159 55.300 0.264 0.000 1.149 210 M CB -0.147 32.549 32.600 0.160 0.000 1.369 210 M HN 0.597 nan 8.290 nan 0.000 0.450 211 G N -0.025 109.081 108.800 0.508 0.000 2.727 211 G HA2 0.719 4.828 3.960 0.249 0.000 0.289 211 G HA3 0.719 4.828 3.960 0.249 0.000 0.289 211 G C -1.492 173.639 174.900 0.385 0.000 1.418 211 G CA -0.637 44.727 45.100 0.440 0.000 0.818 211 G HN 0.129 nan 8.290 nan 0.000 0.486 212 I N 0.629 121.378 120.570 0.299 0.000 2.436 212 I HA 0.256 4.575 4.170 0.249 0.000 0.289 212 I C 0.046 176.296 176.117 0.221 0.000 1.010 212 I CA -1.023 60.437 61.300 0.267 0.000 1.098 212 I CB 2.296 40.412 38.000 0.193 0.000 1.266 212 I HN 0.134 nan 8.210 nan 0.000 0.434 213 V N 5.314 125.366 119.914 0.231 0.000 2.506 213 V HA -0.088 4.182 4.120 0.249 0.000 0.296 213 V C 0.944 177.031 176.094 -0.011 0.000 1.004 213 V CA 0.871 63.167 62.300 -0.007 0.000 1.150 213 V CB 0.612 32.495 31.823 0.100 0.000 0.911 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.572 121.167 115.700 -0.174 0.000 2.783 214 S HA 0.338 4.957 4.470 0.249 0.000 0.205 214 S C 0.023 174.712 174.600 0.148 0.000 0.910 214 S CA 0.066 58.314 58.200 0.080 0.000 0.861 214 S CB 0.502 63.752 63.200 0.083 0.000 0.830 214 S HN 0.875 nan 8.310 nan 0.000 0.630 215 W N -0.050 121.183 121.300 -0.110 0.000 3.025 215 W HA 0.666 5.476 4.660 0.250 0.000 0.343 215 W C -0.614 175.899 176.519 -0.009 0.000 1.246 215 W CA -0.678 56.603 57.345 -0.106 0.000 1.178 215 W CB 0.426 29.787 29.460 -0.165 0.000 1.463 215 W HN 0.547 nan 8.180 nan 0.000 0.578 216 G N 0.371 109.318 108.800 0.245 0.000 2.623 216 G HA2 0.482 4.591 3.960 0.249 0.000 0.290 216 G HA3 0.482 4.591 3.960 0.249 0.000 0.290 216 G C -1.922 173.144 174.900 0.277 0.000 1.437 216 G CA -0.832 44.353 45.100 0.143 0.000 0.798 216 G HN 0.493 nan 8.290 nan 0.000 0.488 220 c N 0.739 119.363 118.600 0.040 0.000 3.206 220 c HA 0.787 5.506 4.570 0.249 0.000 0.206 220 c C 0.212 174.319 174.090 0.028 0.000 1.836 220 c CA -0.492 55.860 56.329 0.039 0.000 1.382 220 c CB -1.469 41.068 42.510 0.046 0.000 2.405 220 c HN 0.576 nan 8.230 nan 0.000 0.516 221 R N 0.359 120.844 120.500 -0.026 0.000 3.329 221 R HA 0.136 4.625 4.340 0.249 0.000 0.251 221 R C -2.026 174.227 176.300 -0.079 0.000 1.023 221 R CA -0.673 55.407 56.100 -0.034 0.000 1.009 221 R CB 0.690 30.978 30.300 -0.020 0.000 1.250 221 R HN 0.216 nan 8.270 nan 0.000 0.518 222 D N 0.985 121.352 120.400 -0.055 0.000 2.450 222 D HA 0.176 4.966 4.640 0.249 0.000 0.247 222 D C 1.368 177.609 176.300 -0.099 0.000 1.162 222 D CA 2.238 56.198 54.000 -0.067 0.000 0.879 222 D CB 1.149 41.934 40.800 -0.024 0.000 1.163 222 D HN 0.799 nan 8.370 nan 0.000 0.472 223 G N 1.952 110.646 108.800 -0.176 0.000 2.195 223 G HA2 -0.238 3.871 3.960 0.249 0.000 0.246 223 G HA3 -0.238 3.871 3.960 0.249 0.000 0.246 223 G C 0.345 175.057 174.900 -0.312 0.000 0.984 223 G CA 0.074 45.079 45.100 -0.158 0.000 0.633 223 G HN 0.428 nan 8.290 nan 0.000 0.525 224 K N -0.310 119.827 120.400 -0.439 0.000 2.185 224 K HA 0.815 5.285 4.320 0.249 0.000 0.240 224 K C -0.826 175.311 176.600 -0.771 0.000 0.983 224 K CA -0.730 55.343 56.287 -0.357 0.000 0.873 224 K CB 1.393 33.837 32.500 -0.094 0.000 1.118 224 K HN 0.235 nan 8.250 nan 0.000 0.441 225 Y N -1.496 118.807 120.300 0.005 0.000 2.553 225 Y HA 0.441 5.137 4.550 0.245 0.000 0.347 225 Y C 0.718 176.479 175.900 -0.233 0.000 1.019 225 Y CA -1.134 56.881 58.100 -0.142 0.000 1.032 225 Y CB 2.021 40.302 38.460 -0.299 0.000 1.284 225 Y HN 0.699 nan 8.280 nan 0.000 0.466 226 G N 1.108 109.868 108.800 -0.067 0.000 2.415 226 G HA2 0.469 4.578 3.960 0.249 0.000 0.269 226 G HA3 0.469 4.578 3.960 0.249 0.000 0.269 226 G C -1.439 173.134 174.900 -0.545 0.000 1.209 226 G CA -0.140 44.835 45.100 -0.209 0.000 0.835 226 G HN 0.310 nan 8.290 nan 0.000 0.534 227 F N 0.298 119.747 119.950 -0.836 0.000 2.450 227 F HA 0.572 5.245 4.527 0.243 0.000 0.332 227 F C -0.390 174.782 175.800 -1.046 0.000 1.093 227 F CA -0.460 57.010 58.000 -0.885 0.000 1.003 227 F CB 2.016 40.197 39.000 -1.367 0.000 1.151 227 F HN 0.324 nan 8.300 nan 0.000 0.474 228 Y N -0.235 119.672 120.300 -0.654 0.000 2.499 228 Y HA 0.423 5.090 4.550 0.196 0.000 0.347 228 Y C 0.123 175.682 175.900 -0.569 0.000 0.987 228 Y CA -1.381 56.279 58.100 -0.733 0.000 1.044 228 Y CB 1.719 39.353 38.460 -1.376 0.000 1.245 228 Y HN 0.383 nan 8.280 nan 0.000 0.461 229 T N 2.563 117.059 114.554 -0.096 0.000 2.814 229 T HA -0.011 4.488 4.350 0.249 0.000 0.297 229 T C -0.246 174.558 174.700 0.174 0.000 0.956 229 T CA -0.182 61.956 62.100 0.062 0.000 1.123 229 T CB -0.251 68.686 68.868 0.115 0.000 0.902 229 T HN 0.445 nan 8.240 nan 0.000 0.528 230 H N 4.840 124.023 119.070 0.188 0.000 3.232 230 H HA 0.114 4.820 4.556 0.251 0.000 0.254 230 H C 1.059 176.545 175.328 0.263 0.000 1.213 230 H CA -0.525 55.742 56.048 0.365 0.000 1.503 230 H CB -0.144 29.812 29.762 0.323 0.000 1.563 230 H HN 0.387 nan 8.280 nan 0.000 0.490 231 V N 6.151 126.346 119.914 0.468 0.000 2.287 231 V HA -0.302 3.967 4.120 0.249 0.000 0.248 231 V C 2.247 178.555 176.094 0.358 0.000 1.053 231 V CA 1.993 64.509 62.300 0.360 0.000 1.027 231 V CB -0.944 31.062 31.823 0.305 0.000 0.646 231 V HN 0.629 nan 8.190 nan 0.000 0.447 232 F N 1.223 121.393 119.950 0.367 0.000 2.126 232 F HA -0.182 4.489 4.527 0.241 0.000 0.299 232 F C 2.588 178.476 175.800 0.146 0.000 1.096 232 F CA 1.640 59.788 58.000 0.245 0.000 1.255 232 F CB -0.320 38.832 39.000 0.252 0.000 0.997 232 F HN -0.049 nan 8.300 nan 0.000 0.479 233 R N 0.520 121.010 120.500 -0.017 0.000 2.139 233 R HA -0.096 4.394 4.340 0.249 0.000 0.243 233 R C 1.739 177.940 176.300 -0.165 0.000 1.145 233 R CA 1.281 57.227 56.100 -0.257 0.000 0.976 233 R CB -0.933 29.175 30.300 -0.320 0.000 0.866 233 R HN 0.395 nan 8.270 nan 0.000 0.449 234 L N 0.297 121.501 121.223 -0.032 0.000 2.818 234 L HA 0.161 4.651 4.340 0.249 0.000 0.243 234 L C 1.698 178.629 176.870 0.102 0.000 1.185 234 L CA -0.237 54.647 54.840 0.074 0.000 0.988 234 L CB 0.176 42.321 42.059 0.143 0.000 1.292 234 L HN -0.121 nan 8.230 nan 0.000 0.519 235 K N 1.038 121.383 120.400 -0.091 0.000 2.152 235 K HA -0.160 4.309 4.320 0.249 0.000 0.206 235 K C 2.000 178.556 176.600 -0.073 0.000 1.048 235 K CA 1.413 57.638 56.287 -0.103 0.000 0.933 235 K CB 0.171 32.496 32.500 -0.292 0.000 0.721 235 K HN -0.014 nan 8.250 nan 0.000 0.447 236 K N -0.598 119.760 120.400 -0.069 0.000 2.057 236 K HA -0.155 4.315 4.320 0.249 0.000 0.206 236 K C 1.939 178.543 176.600 0.007 0.000 1.050 236 K CA 1.435 57.700 56.287 -0.037 0.000 0.935 236 K CB -0.759 31.728 32.500 -0.021 0.000 0.715 236 K HN 0.388 nan 8.250 nan 0.000 0.439 237 W N 1.917 123.179 121.300 -0.063 0.000 2.388 237 W HA -0.062 4.738 4.660 0.233 0.000 0.294 237 W C 1.729 178.174 176.519 -0.124 0.000 1.212 237 W CA 1.045 58.343 57.345 -0.079 0.000 1.271 237 W CB -0.252 29.204 29.460 -0.007 0.000 1.126 237 W HN -0.080 nan 8.180 nan 0.000 0.535 238 I N 0.397 120.880 120.570 -0.145 0.000 2.179 238 I HA -0.375 3.945 4.170 0.249 0.000 0.242 238 I C 2.703 178.489 176.117 -0.551 0.000 1.088 238 I CA 2.014 63.054 61.300 -0.433 0.000 1.357 238 I CB -0.790 37.126 38.000 -0.141 0.000 1.051 238 I HN 0.131 nan 8.210 nan 0.000 0.409 239 Q N 1.306 120.897 119.800 -0.347 0.000 2.050 239 Q HA -0.293 4.196 4.340 0.249 0.000 0.202 239 Q C 2.284 178.058 176.000 -0.377 0.000 0.980 239 Q CA 1.988 57.597 55.803 -0.324 0.000 0.840 239 Q CB -0.058 28.567 28.738 -0.189 0.000 0.898 239 Q HN 0.320 nan 8.270 nan 0.000 0.424 240 K N -0.341 119.852 120.400 -0.346 0.000 2.020 240 K HA -0.198 4.272 4.320 0.249 0.000 0.212 240 K C 1.936 178.267 176.600 -0.449 0.000 1.050 240 K CA 1.916 58.010 56.287 -0.321 0.000 0.929 240 K CB -0.185 32.163 32.500 -0.254 0.000 0.714 240 K HN 0.146 nan 8.250 nan 0.000 0.443 241 V N 1.595 121.069 119.914 -0.732 0.000 2.287 241 V HA -0.277 3.992 4.120 0.249 0.000 0.248 241 V C 2.381 177.974 176.094 -0.834 0.000 1.053 241 V CA 2.011 63.805 62.300 -0.844 0.000 1.027 241 V CB -0.368 30.699 31.823 -1.260 0.000 0.646 241 V HN 0.351 nan 8.190 nan 0.000 0.447 242 I N 0.072 120.045 120.570 -0.995 0.000 2.179 242 I HA -0.184 4.136 4.170 0.249 0.000 0.242 242 I C 0.982 176.741 176.117 -0.597 0.000 1.088 242 I CA 1.285 61.924 61.300 -1.102 0.000 1.357 242 I CB -0.410 36.893 38.000 -1.162 0.000 1.051 242 I HN 0.315 nan 8.210 nan 0.000 0.409 243 D N 1.478 121.657 120.400 -0.368 0.000 2.982 243 D HA -0.038 4.752 4.640 0.249 0.000 0.238 243 D C 0.984 177.265 176.300 -0.033 0.000 1.168 243 D CA 0.478 54.396 54.000 -0.137 0.000 0.947 243 D CB 0.200 40.930 40.800 -0.117 0.000 1.147 243 D HN 0.539 nan 8.370 nan 0.000 0.450 244 Q N -0.695 119.150 119.800 0.075 0.000 1.478 244 Q HA -0.091 4.398 4.340 0.249 0.000 0.141 244 Q C -0.597 175.667 176.000 0.440 0.000 0.650 244 Q CA -0.172 55.744 55.803 0.189 0.000 0.664 244 Q CB 0.141 28.893 28.738 0.023 0.000 1.095 244 Q HN 0.046 nan 8.270 nan 0.000 0.333 245 F N 0.000 119.929 119.950 -0.035 0.000 2.286 245 F HA 0.000 4.680 4.527 0.255 0.000 0.279 245 F CA 0.000 58.044 58.000 0.073 0.000 1.383 245 F CB 0.000 39.096 39.000 0.159 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574