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 1sgi_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.324 61.300 0.041 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 V N 5.582 125.529 119.914 0.056 0.000 2.532 17 V HA 0.468 4.589 4.120 0.001 0.000 0.295 17 V C 0.814 176.944 176.094 0.059 0.000 1.041 17 V CA -0.362 61.970 62.300 0.054 0.000 0.926 17 V CB 1.491 33.349 31.823 0.058 0.000 0.992 17 V HN 0.847 nan 8.190 nan 0.000 0.457 18 E N 1.411 121.639 120.200 0.047 0.000 2.539 18 E HA -0.194 4.157 4.350 0.001 0.000 0.253 18 E C 0.491 177.119 176.600 0.048 0.000 1.145 18 E CA 1.085 57.512 56.400 0.045 0.000 0.738 18 E CB -1.153 28.581 29.700 0.057 0.000 1.308 18 E HN 1.006 nan 8.360 nan 0.000 0.409 19 G N -0.480 108.341 108.800 0.035 0.000 2.702 19 G HA2 0.723 4.683 3.960 0.001 0.000 0.254 19 G HA3 0.723 4.683 3.960 0.001 0.000 0.254 19 G C -0.175 174.731 174.900 0.010 0.000 1.380 19 G CA 0.320 45.435 45.100 0.024 0.000 1.042 19 G HN 0.382 nan 8.290 nan 0.000 0.557 20 S N -1.237 114.460 115.700 -0.005 0.000 2.607 20 S HA 0.470 4.940 4.470 0.001 0.000 0.273 20 S C -1.626 172.958 174.600 -0.026 0.000 1.148 20 S CA -0.846 57.349 58.200 -0.007 0.000 0.833 20 S CB 1.868 65.069 63.200 0.002 0.000 1.130 20 S HN 0.368 nan 8.310 nan 0.000 0.470 21 D N 1.697 122.088 120.400 -0.015 0.000 2.525 21 D HA 0.462 5.103 4.640 0.001 0.000 0.235 21 D C 0.580 176.875 176.300 -0.009 0.000 1.137 21 D CA 0.756 54.745 54.000 -0.019 0.000 0.868 21 D CB 0.508 41.321 40.800 0.021 0.000 1.180 21 D HN 0.877 nan 8.370 nan 0.000 0.465 22 A N 2.800 125.604 122.820 -0.027 0.000 2.332 22 A HA 0.279 4.600 4.320 0.001 0.000 0.258 22 A C 0.438 178.090 177.584 0.112 0.000 1.087 22 A CA -0.453 51.580 52.037 -0.007 0.000 0.802 22 A CB 0.400 19.349 19.000 -0.084 0.000 1.042 22 A HN 0.569 nan 8.150 nan 0.000 0.489 23 E N 0.406 120.621 120.200 0.025 0.000 2.319 23 E HA 0.268 4.618 4.350 0.001 0.000 0.268 23 E C -0.359 176.207 176.600 -0.056 0.000 1.050 23 E CA -0.682 55.714 56.400 -0.007 0.000 0.878 23 E CB 0.719 30.394 29.700 -0.041 0.000 1.066 23 E HN 0.462 nan 8.360 nan 0.000 0.406 24 I N 2.404 122.873 120.570 -0.168 0.000 2.752 24 I HA -0.061 4.110 4.170 0.001 0.000 0.286 24 I C 1.406 177.478 176.117 -0.075 0.000 1.180 24 I CA 1.134 62.299 61.300 -0.225 0.000 1.404 24 I CB -0.827 37.055 38.000 -0.196 0.000 1.389 24 I HN 0.928 nan 8.210 nan 0.000 0.549 25 G N 5.956 114.738 108.800 -0.031 0.000 2.153 25 G HA2 -0.342 3.618 3.960 0.001 0.000 0.252 25 G HA3 -0.342 3.618 3.960 0.001 0.000 0.252 25 G C 0.814 175.557 174.900 -0.261 0.000 0.994 25 G CA 0.579 45.619 45.100 -0.100 0.000 0.698 25 G HN 0.762 nan 8.290 nan 0.000 0.521 26 M N -1.300 118.147 119.600 -0.254 0.000 2.618 26 M HA 0.564 5.044 4.480 0.001 0.000 0.240 26 M C 0.957 176.900 176.300 -0.595 0.000 1.123 26 M CA 1.539 56.630 55.300 -0.348 0.000 1.060 26 M CB 0.523 32.984 32.600 -0.230 0.000 1.535 26 M HN 0.370 nan 8.290 nan 0.000 0.507 27 S N 1.323 116.622 115.700 -0.667 0.000 2.606 27 S HA 0.337 4.807 4.470 0.001 0.000 0.156 27 S C -2.071 171.915 174.600 -1.023 0.000 1.308 27 S CA -1.003 56.576 58.200 -1.034 0.000 1.228 27 S CB 0.610 63.471 63.200 -0.565 0.000 1.568 27 S HN 0.231 nan 8.310 nan 0.000 0.397 28 P HA 0.000 nan 4.420 nan 0.000 0.228 28 P C 0.693 177.790 177.300 -0.338 0.000 1.151 28 P CA 0.596 63.367 63.100 -0.548 0.000 0.770 28 P CB -0.314 31.131 31.700 -0.425 0.000 0.786 29 W N -0.963 120.316 121.300 -0.034 0.000 3.278 29 W HA 0.429 5.089 4.660 0.001 0.000 0.308 29 W C 0.585 177.124 176.519 0.033 0.000 1.253 29 W CA -0.729 56.606 57.345 -0.017 0.000 1.759 29 W CB -1.457 27.978 29.460 -0.043 0.000 1.093 29 W HN -0.173 nan 8.180 nan 0.000 0.648 30 Q N 2.378 122.208 119.800 0.050 0.000 2.274 30 Q HA 0.292 4.633 4.340 0.001 0.000 0.280 30 Q C -0.736 175.409 176.000 0.242 0.000 1.047 30 Q CA 0.326 56.221 55.803 0.152 0.000 0.907 30 Q CB 0.835 29.566 28.738 -0.013 0.000 1.171 30 Q HN 0.127 nan 8.270 nan 0.000 0.381 31 V N 5.648 125.732 119.914 0.283 0.000 2.680 31 V HA 0.454 4.575 4.120 0.001 0.000 0.309 31 V C -0.364 175.920 176.094 0.316 0.000 1.052 31 V CA -0.881 61.578 62.300 0.264 0.000 0.908 31 V CB 1.919 33.866 31.823 0.207 0.000 1.001 31 V HN 0.935 nan 8.190 nan 0.000 0.431 32 M N 4.795 124.532 119.600 0.228 0.000 2.149 32 M HA 0.509 4.990 4.480 0.001 0.000 0.342 32 M C -1.311 175.100 176.300 0.184 0.000 1.068 32 M CA -0.532 54.882 55.300 0.191 0.000 0.991 32 M CB 1.041 33.587 32.600 -0.089 0.000 1.596 32 M HN 0.593 nan 8.290 nan 0.000 0.439 33 L N 5.645 126.999 121.223 0.218 0.000 2.281 33 L HA 0.423 4.763 4.340 0.001 0.000 0.285 33 L C -1.709 175.322 176.870 0.267 0.000 1.074 33 L CA -0.128 54.825 54.840 0.188 0.000 0.817 33 L CB 0.534 42.666 42.059 0.122 0.000 1.168 33 L HN 0.697 nan 8.230 nan 0.000 0.434 34 F N 4.679 124.627 119.950 -0.003 0.000 2.495 34 F HA 0.493 5.021 4.527 0.001 0.000 0.327 34 F C 0.554 176.345 175.800 -0.015 0.000 1.103 34 F CA -0.542 57.448 58.000 -0.017 0.000 0.949 34 F CB 1.633 40.613 39.000 -0.033 0.000 1.142 34 F HN 0.477 nan 8.300 nan 0.000 0.457 35 R N 0.966 121.343 120.500 -0.205 0.000 2.527 35 R HA 0.396 4.737 4.340 0.001 0.000 0.236 35 R C -0.195 176.068 176.300 -0.061 0.000 1.257 35 R CA -0.481 55.543 56.100 -0.126 0.000 1.088 35 R CB 0.810 30.999 30.300 -0.186 0.000 1.396 35 R HN 0.598 nan 8.270 nan 0.000 0.571 36 S N 1.651 117.338 115.700 -0.022 0.000 2.481 36 S HA 0.175 4.645 4.470 0.001 0.000 0.282 36 S C -1.839 172.736 174.600 -0.040 0.000 1.243 36 S CA -1.420 56.764 58.200 -0.028 0.000 1.078 36 S CB 0.238 63.427 63.200 -0.018 0.000 0.916 36 S HN 0.401 nan 8.310 nan 0.000 0.495 37 P HA 0.162 nan 4.420 nan 0.000 0.274 37 P C -0.822 176.426 177.300 -0.086 0.000 1.231 37 P CA -0.511 62.556 63.100 -0.054 0.000 0.790 37 P CB 0.456 32.124 31.700 -0.053 0.000 0.951 38 Q N 1.372 121.133 119.800 -0.066 0.000 2.300 38 Q HA 0.165 4.506 4.340 0.001 0.000 0.280 38 Q C 0.248 176.097 176.000 -0.253 0.000 1.033 38 Q CA 0.658 56.406 55.803 -0.092 0.000 0.903 38 Q CB 0.261 29.026 28.738 0.045 0.000 1.195 38 Q HN 0.532 nan 8.270 nan 0.000 0.386 39 E N 1.179 120.987 120.200 -0.653 0.000 2.393 39 E HA 0.223 4.573 4.350 0.001 0.000 0.282 39 E C -1.720 174.148 176.600 -1.221 0.000 1.096 39 E CA -0.814 55.160 56.400 -0.708 0.000 0.866 39 E CB 0.386 29.886 29.700 -0.332 0.000 1.232 39 E HN 0.451 nan 8.360 nan 0.000 0.431 40 L N 3.406 124.187 121.223 -0.736 0.000 2.361 40 L HA 0.271 4.612 4.340 0.001 0.000 0.278 40 L C -0.199 176.562 176.870 -0.181 0.000 1.113 40 L CA -0.199 54.430 54.840 -0.352 0.000 0.849 40 L CB 0.332 42.429 42.059 0.063 0.000 1.155 40 L HN 0.767 nan 8.230 nan 0.000 0.452 41 L N 4.422 125.579 121.223 -0.110 0.000 2.262 41 L HA 0.230 4.571 4.340 0.001 0.000 0.197 41 L C 0.382 177.271 176.870 0.031 0.000 1.073 41 L CA 0.256 55.068 54.840 -0.046 0.000 0.800 41 L CB 0.206 42.235 42.059 -0.049 0.000 0.987 41 L HN 0.616 nan 8.230 nan 0.000 0.470 42 c N -2.037 116.610 118.600 0.078 0.000 3.314 42 c HA 0.642 5.212 4.570 0.001 0.000 0.344 42 c C 0.318 174.514 174.090 0.178 0.000 1.461 42 c CA -1.017 55.376 56.329 0.106 0.000 1.249 42 c CB 0.986 43.519 42.510 0.037 0.000 1.632 42 c HN 0.418 nan 8.230 nan 0.000 0.452 43 G N -0.117 108.795 108.800 0.186 0.000 2.511 43 G HA2 0.871 4.831 3.960 0.001 0.000 0.316 43 G HA3 0.871 4.831 3.960 0.001 0.000 0.316 43 G C -0.648 174.368 174.900 0.193 0.000 1.210 43 G CA 0.440 45.682 45.100 0.236 0.000 0.969 43 G HN 1.654 nan 8.290 nan 0.000 0.492 44 A N -0.978 121.971 122.820 0.215 0.000 2.438 44 A HA 0.849 5.169 4.320 0.001 0.000 0.301 44 A C -0.462 177.255 177.584 0.222 0.000 1.101 44 A CA 0.200 52.354 52.037 0.195 0.000 0.621 44 A CB 0.889 19.995 19.000 0.177 0.000 1.350 44 A HN 2.189 nan 8.150 nan 0.000 0.496 45 S N -0.305 115.524 115.700 0.215 0.000 2.556 45 S HA 0.704 5.174 4.470 0.001 0.000 0.271 45 S C -1.274 173.458 174.600 0.219 0.000 1.135 45 S CA -0.680 57.664 58.200 0.240 0.000 0.858 45 S CB 1.648 64.978 63.200 0.217 0.000 1.114 45 S HN 1.563 nan 8.310 nan 0.000 0.468 46 L N 3.727 125.093 121.223 0.239 0.000 2.264 46 L HA 0.525 4.865 4.340 0.001 0.000 0.289 46 L C 0.287 177.249 176.870 0.153 0.000 1.044 46 L CA -0.657 54.303 54.840 0.201 0.000 0.807 46 L CB 0.761 42.932 42.059 0.186 0.000 1.192 46 L HN 1.028 nan 8.230 nan 0.000 0.425 47 I N 1.093 121.757 120.570 0.157 0.000 4.154 47 I HA 0.316 4.486 4.170 0.001 0.000 0.334 47 I C 0.341 176.537 176.117 0.130 0.000 1.371 47 I CA -0.066 61.294 61.300 0.101 0.000 1.110 47 I CB 0.912 38.973 38.000 0.101 0.000 1.085 47 I HN 0.514 nan 8.210 nan 0.000 0.398 48 S N 1.209 117.042 115.700 0.221 0.000 2.615 48 S HA 0.139 4.609 4.470 0.001 0.000 0.268 48 S C -0.321 174.519 174.600 0.399 0.000 1.146 48 S CA 0.025 58.413 58.200 0.313 0.000 0.818 48 S CB 1.208 64.631 63.200 0.371 0.000 1.111 48 S HN 0.430 nan 8.310 nan 0.000 0.465 49 D N 0.815 121.476 120.400 0.434 0.000 2.371 49 D HA -0.014 4.626 4.640 0.001 0.000 0.221 49 D C 1.068 177.444 176.300 0.126 0.000 0.986 49 D CA 0.599 54.765 54.000 0.277 0.000 0.899 49 D CB 0.032 40.762 40.800 -0.118 0.000 0.902 49 D HN 0.443 nan 8.370 nan 0.000 0.530 50 R N -1.890 118.676 120.500 0.110 0.000 2.544 50 R HA 0.186 4.527 4.340 0.001 0.000 0.303 50 R C -0.702 175.407 176.300 -0.319 0.000 0.939 50 R CA -0.396 55.636 56.100 -0.114 0.000 1.102 50 R CB 0.737 30.918 30.300 -0.198 0.000 1.440 50 R HN -0.030 nan 8.270 nan 0.000 0.532 51 W N 0.308 121.661 121.300 0.088 0.000 2.632 51 W HA 0.515 5.175 4.660 0.000 0.000 0.328 51 W C -0.725 175.848 176.519 0.090 0.000 1.044 51 W CA -0.660 56.728 57.345 0.072 0.000 1.225 51 W CB 1.803 31.284 29.460 0.035 0.000 1.396 51 W HN -0.359 nan 8.180 nan 0.000 0.499 52 V N 4.728 124.836 119.914 0.323 0.000 2.604 52 V HA 0.445 4.565 4.120 0.001 0.000 0.305 52 V C -0.860 175.394 176.094 0.266 0.000 1.043 52 V CA -1.070 61.379 62.300 0.249 0.000 0.888 52 V CB 1.581 33.510 31.823 0.178 0.000 0.995 52 V HN 0.355 nan 8.190 nan 0.000 0.429 53 L N 4.265 125.625 121.223 0.228 0.000 2.325 53 L HA 0.911 5.252 4.340 0.001 0.000 0.278 53 L C -0.050 176.935 176.870 0.192 0.000 1.023 53 L CA 0.915 55.886 54.840 0.217 0.000 0.811 53 L CB 1.919 44.094 42.059 0.194 0.000 1.249 53 L HN 0.875 nan 8.230 nan 0.000 0.431 54 T N 2.576 117.237 114.554 0.179 0.000 2.648 54 T HA 0.784 5.135 4.350 0.001 0.000 0.304 54 T C -1.498 173.259 174.700 0.094 0.000 1.312 54 T CA -0.019 62.160 62.100 0.131 0.000 1.023 54 T CB 0.935 69.863 68.868 0.099 0.000 1.612 54 T HN 0.890 nan 8.240 nan 0.000 0.487 55 A N 0.542 123.373 122.820 0.018 0.000 2.310 55 A HA 0.750 5.071 4.320 0.001 0.000 0.299 55 A C 1.458 178.950 177.584 -0.152 0.000 1.147 55 A CA 0.281 52.298 52.037 -0.034 0.000 0.818 55 A CB 0.409 19.375 19.000 -0.055 0.000 1.096 55 A HN 1.221 nan 8.150 nan 0.000 0.495 56 A N 1.182 123.861 122.820 -0.236 0.000 1.933 56 A HA -0.153 4.168 4.320 0.001 0.000 0.218 56 A C 1.794 179.176 177.584 -0.336 0.000 1.175 56 A CA 1.758 53.511 52.037 -0.473 0.000 0.628 56 A CB -1.023 17.225 19.000 -1.253 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.444 57 H N -1.613 117.363 119.070 -0.156 0.000 2.543 57 H HA -0.069 4.488 4.556 0.001 0.000 0.286 57 H C 1.684 177.042 175.328 0.050 0.000 1.037 57 H CA 1.350 57.450 56.048 0.087 0.000 1.250 57 H CB -0.717 29.157 29.762 0.187 0.000 1.373 57 H HN 0.421 nan 8.280 nan 0.000 0.580 58 c N 0.970 119.314 118.600 -0.427 0.000 2.464 58 c HA 0.239 4.810 4.570 0.001 0.000 0.278 58 c C 1.499 175.527 174.090 -0.103 0.000 1.375 58 c CA -0.204 55.957 56.329 -0.281 0.000 1.761 58 c CB -0.521 41.837 42.510 -0.252 0.000 1.944 58 c HN 0.338 nan 8.230 nan 0.000 0.509 59 L N 0.249 121.423 121.223 -0.082 0.000 2.331 59 L HA 0.479 4.819 4.340 0.001 0.000 0.268 59 L C 0.571 177.428 176.870 -0.022 0.000 1.015 59 L CA -0.111 54.705 54.840 -0.040 0.000 0.807 59 L CB 1.231 43.272 42.059 -0.030 0.000 1.293 59 L HN 0.121 nan 8.230 nan 0.000 0.451 60 T N -3.785 110.752 114.554 -0.028 0.000 2.949 60 T HA 0.301 4.652 4.350 0.001 0.000 0.287 60 T C 0.722 175.404 174.700 -0.030 0.000 1.034 60 T CA -0.687 61.394 62.100 -0.033 0.000 1.018 60 T CB 1.737 70.585 68.868 -0.032 0.000 1.135 60 T HN 0.519 nan 8.240 nan 0.000 0.532 61 E N 1.082 121.258 120.200 -0.040 0.000 2.149 61 E HA -0.231 4.119 4.350 0.001 0.000 0.215 61 E C 1.753 178.340 176.600 -0.022 0.000 1.055 61 E CA 2.181 58.559 56.400 -0.037 0.000 0.870 61 E CB -0.387 29.285 29.700 -0.048 0.000 0.764 61 E HN 0.637 nan 8.360 nan 0.000 0.463 62 N N 0.495 119.183 118.700 -0.019 0.000 2.467 62 N HA -0.056 4.684 4.740 0.001 0.000 0.184 62 N C 0.252 175.758 175.510 -0.007 0.000 1.106 62 N CA 0.552 53.594 53.050 -0.012 0.000 0.892 62 N CB 0.215 38.694 38.487 -0.013 0.000 0.969 62 N HN 0.205 nan 8.380 nan 0.000 0.454 63 D N 0.579 120.973 120.400 -0.010 0.000 2.355 63 D HA 0.123 4.763 4.640 0.001 0.000 0.218 63 D C 0.669 176.969 176.300 -0.001 0.000 1.004 63 D CA 0.415 54.408 54.000 -0.011 0.000 0.880 63 D CB 0.799 41.587 40.800 -0.019 0.000 0.911 63 D HN 0.250 nan 8.370 nan 0.000 0.528 64 L N -0.314 120.915 121.223 0.010 0.000 2.303 64 L HA 0.576 4.916 4.340 0.001 0.000 0.256 64 L C -0.511 176.389 176.870 0.051 0.000 1.034 64 L CA -0.923 53.937 54.840 0.033 0.000 0.832 64 L CB 2.249 44.325 42.059 0.030 0.000 1.403 64 L HN -0.305 nan 8.230 nan 0.000 0.419 65 L N 0.432 121.709 121.223 0.091 0.000 2.415 65 L HA 0.652 4.993 4.340 0.001 0.000 0.256 65 L C -1.334 175.596 176.870 0.100 0.000 1.010 65 L CA -0.875 54.015 54.840 0.083 0.000 0.826 65 L CB 2.894 45.007 42.059 0.091 0.000 1.405 65 L HN 0.193 nan 8.230 nan 0.000 0.410 66 V N 2.021 121.972 119.914 0.062 0.000 2.487 66 V HA 0.484 4.604 4.120 0.001 0.000 0.298 66 V C -0.587 175.519 176.094 0.021 0.000 1.028 66 V CA -0.476 61.862 62.300 0.063 0.000 0.860 66 V CB 2.023 33.886 31.823 0.067 0.000 0.991 66 V HN 0.629 nan 8.190 nan 0.000 0.427 67 R N 5.980 126.473 120.500 -0.012 0.000 2.288 67 R HA 0.649 4.990 4.340 0.001 0.000 0.326 67 R C -0.992 175.301 176.300 -0.010 0.000 0.959 67 R CA -0.363 55.692 56.100 -0.075 0.000 0.834 67 R CB 1.527 31.678 30.300 -0.248 0.000 1.157 67 R HN 0.576 nan 8.270 nan 0.000 0.470 68 I N 0.678 121.262 120.570 0.024 0.000 2.525 68 I HA 0.374 4.545 4.170 0.001 0.000 0.301 68 I C 1.129 177.288 176.117 0.070 0.000 0.992 68 I CA -0.396 60.951 61.300 0.078 0.000 1.162 68 I CB 1.967 40.029 38.000 0.103 0.000 1.332 68 I HN 0.867 nan 8.210 nan 0.000 0.458 69 G N 3.200 112.066 108.800 0.109 0.000 2.143 69 G HA2 -0.232 3.729 3.960 0.001 0.000 0.248 69 G HA3 -0.232 3.729 3.960 0.001 0.000 0.248 69 G C 0.152 175.106 174.900 0.090 0.000 0.991 69 G CA -0.195 44.973 45.100 0.113 0.000 0.689 69 G HN 0.601 nan 8.290 nan 0.000 0.522 70 K N -1.466 119.009 120.400 0.126 0.000 2.107 70 K HA 0.592 4.912 4.320 0.001 0.000 0.251 70 K C 0.786 177.617 176.600 0.386 0.000 1.012 70 K CA -0.146 56.210 56.287 0.114 0.000 0.920 70 K CB 1.026 33.448 32.500 -0.130 0.000 1.033 70 K HN 0.341 nan 8.250 nan 0.000 0.478 71 H N -0.905 118.302 119.070 0.228 0.000 2.006 71 H HA 0.123 4.680 4.556 0.001 0.000 0.189 71 H C 0.042 175.601 175.328 0.386 0.000 0.887 71 H CA 0.132 56.356 56.048 0.293 0.000 0.958 71 H CB 0.407 30.213 29.762 0.073 0.000 1.163 71 H HN 0.443 nan 8.280 nan 0.000 0.364 72 S N 0.254 116.047 115.700 0.155 0.000 2.564 72 S HA 0.123 4.594 4.470 0.001 0.000 0.278 72 S C 1.404 175.966 174.600 -0.064 0.000 1.333 72 S CA -0.238 57.995 58.200 0.054 0.000 1.048 72 S CB 1.116 64.331 63.200 0.025 0.000 0.900 72 S HN 0.507 nan 8.310 nan 0.000 0.505 73 R N 2.444 122.931 120.500 -0.021 0.000 2.115 73 R HA -0.027 4.314 4.340 0.001 0.000 0.230 73 R C 1.857 178.035 176.300 -0.203 0.000 1.111 73 R CA 2.605 58.592 56.100 -0.188 0.000 0.976 73 R CB -0.673 29.675 30.300 0.079 0.000 0.870 73 R HN 0.799 nan 8.270 nan 0.000 0.445 74 T N -4.103 110.393 114.554 -0.097 0.000 3.010 74 T HA 0.271 4.622 4.350 0.001 0.000 0.252 74 T C 0.746 175.419 174.700 -0.045 0.000 0.963 74 T CA -0.512 61.551 62.100 -0.061 0.000 0.952 74 T CB -0.267 68.597 68.868 -0.008 0.000 1.182 74 T HN 0.104 nan 8.240 nan 0.000 0.495 75 R N 0.948 121.431 120.500 -0.028 0.000 2.583 75 R HA 0.181 4.521 4.340 0.001 0.000 0.274 75 R C -0.183 176.121 176.300 0.006 0.000 0.998 75 R CA -0.188 55.911 56.100 -0.001 0.000 1.081 75 R CB 0.076 30.374 30.300 -0.004 0.000 0.940 75 R HN 0.446 nan 8.270 nan 0.000 0.413 76 Y N 2.565 122.812 120.300 -0.089 0.000 2.421 76 Y HA 0.516 5.067 4.550 0.001 0.000 0.366 76 Y C -0.718 175.129 175.900 -0.088 0.000 1.360 76 Y CA -0.425 57.613 58.100 -0.103 0.000 1.663 76 Y CB 1.118 39.526 38.460 -0.087 0.000 1.677 76 Y HN 0.668 nan 8.280 nan 0.000 0.584 77 A N 1.393 123.744 122.820 -0.782 0.000 2.547 77 A HA 0.364 4.685 4.320 0.001 0.000 0.298 77 A C -0.533 176.877 177.584 -0.290 0.000 1.062 77 A CA -0.183 51.495 52.037 -0.597 0.000 0.748 77 A CB 0.145 18.980 19.000 -0.274 0.000 1.288 77 A HN 0.977 nan 8.150 nan 0.000 0.396 78 N N 0.334 118.916 118.700 -0.197 0.000 2.713 78 N HA -0.235 4.506 4.740 0.001 0.000 0.251 78 N C 0.603 176.057 175.510 -0.094 0.000 1.117 78 N CA 1.488 54.478 53.050 -0.099 0.000 0.770 78 N CB -1.041 37.410 38.487 -0.060 0.000 1.137 78 N HN 0.672 nan 8.380 nan 0.000 0.566 79 I N -0.267 120.209 120.570 -0.156 0.000 3.746 79 I HA 0.001 4.172 4.170 0.001 0.000 0.262 79 I C 0.985 177.044 176.117 -0.096 0.000 1.153 79 I CA -0.133 61.079 61.300 -0.147 0.000 1.395 79 I CB 0.187 37.999 38.000 -0.314 0.000 1.589 79 I HN 0.155 nan 8.210 nan 0.000 0.441 80 E N 2.962 123.065 120.200 -0.161 0.000 2.349 80 E HA 0.251 4.602 4.350 0.001 0.000 0.265 80 E C -0.388 176.174 176.600 -0.064 0.000 1.064 80 E CA -0.511 55.827 56.400 -0.103 0.000 0.886 80 E CB 1.312 30.917 29.700 -0.158 0.000 1.036 80 E HN -0.123 nan 8.360 nan 0.000 0.413 81 K N 2.905 123.297 120.400 -0.013 0.000 2.345 81 K HA 0.401 4.721 4.320 0.001 0.000 0.255 81 K C -1.242 175.362 176.600 0.008 0.000 0.934 81 K CA -0.882 55.411 56.287 0.011 0.000 0.801 81 K CB 1.355 33.880 32.500 0.042 0.000 1.137 81 K HN 0.651 nan 8.250 nan 0.000 0.424 82 I N 2.594 123.173 120.570 0.014 0.000 2.330 82 I HA 0.208 4.379 4.170 0.001 0.000 0.289 82 I C -0.027 176.098 176.117 0.013 0.000 1.001 82 I CA -0.333 60.970 61.300 0.005 0.000 1.193 82 I CB 1.670 39.676 38.000 0.011 0.000 1.345 82 I HN 0.326 nan 8.210 nan 0.000 0.461 83 S N 6.845 122.554 115.700 0.014 0.000 2.568 83 S HA 0.645 5.116 4.470 0.001 0.000 0.302 83 S C -0.279 174.326 174.600 0.009 0.000 1.082 83 S CA -0.790 57.417 58.200 0.012 0.000 1.009 83 S CB 2.001 65.210 63.200 0.016 0.000 1.069 83 S HN 0.452 nan 8.310 nan 0.000 0.500 84 M N 2.133 121.732 119.600 -0.002 0.000 2.409 84 M HA 0.457 4.938 4.480 0.001 0.000 0.329 84 M C -1.000 175.288 176.300 -0.019 0.000 1.180 84 M CA -0.560 54.737 55.300 -0.005 0.000 1.053 84 M CB 0.800 33.395 32.600 -0.009 0.000 1.586 84 M HN 0.366 nan 8.290 nan 0.000 0.461 85 L N 1.467 122.679 121.223 -0.019 0.000 2.276 85 L HA 0.216 4.556 4.340 0.001 0.000 0.286 85 L C 1.170 178.008 176.870 -0.052 0.000 1.061 85 L CA -0.038 54.780 54.840 -0.037 0.000 0.807 85 L CB 0.942 42.986 42.059 -0.024 0.000 1.177 85 L HN 0.844 nan 8.230 nan 0.000 0.429 86 E N 2.500 122.653 120.200 -0.077 0.000 2.086 86 E HA -0.048 4.302 4.350 0.001 0.000 0.190 86 E C 0.103 176.654 176.600 -0.081 0.000 0.975 86 E CA 0.718 57.077 56.400 -0.070 0.000 0.813 86 E CB 0.614 30.267 29.700 -0.080 0.000 0.768 86 E HN 0.433 nan 8.360 nan 0.000 0.457 87 K N 0.029 120.359 120.400 -0.118 0.000 2.572 87 K HA 0.356 4.676 4.320 0.001 0.000 0.263 87 K C -1.860 174.563 176.600 -0.295 0.000 0.932 87 K CA -0.344 55.805 56.287 -0.230 0.000 0.838 87 K CB 1.208 33.537 32.500 -0.285 0.000 1.366 87 K HN -0.007 nan 8.250 nan 0.000 0.425 88 I N 4.072 124.422 120.570 -0.367 0.000 2.437 88 I HA 0.407 4.578 4.170 0.001 0.000 0.298 88 I C -0.851 175.009 176.117 -0.428 0.000 0.984 88 I CA -0.953 60.214 61.300 -0.222 0.000 1.214 88 I CB 1.115 39.059 38.000 -0.093 0.000 1.365 88 I HN 0.542 nan 8.210 nan 0.000 0.469 89 Y N 6.061 126.437 120.300 0.127 0.000 2.332 89 Y HA 0.539 5.090 4.550 0.001 0.000 0.326 89 Y C -0.233 175.886 175.900 0.366 0.000 0.978 89 Y CA -0.536 57.688 58.100 0.207 0.000 1.205 89 Y CB 1.346 39.898 38.460 0.152 0.000 1.131 89 Y HN 0.293 nan 8.280 nan 0.000 0.462 90 I N 3.244 124.040 120.570 0.377 0.000 2.412 90 I HA 0.196 4.366 4.170 0.001 0.000 0.296 90 I C 0.184 176.339 176.117 0.063 0.000 0.987 90 I CA -1.016 60.404 61.300 0.200 0.000 1.180 90 I CB 1.078 39.148 38.000 0.116 0.000 1.340 90 I HN 0.608 nan 8.210 nan 0.000 0.455 91 H N 8.621 127.389 119.070 -0.503 0.000 3.125 91 H HA 0.010 4.566 4.556 0.001 0.000 0.310 91 H C -1.556 173.611 175.328 -0.269 0.000 0.980 91 H CA -0.819 54.679 56.048 -0.917 0.000 1.422 91 H CB 1.229 30.430 29.762 -0.936 0.000 1.432 91 H HN 0.392 nan 8.280 nan 0.000 0.577 92 P HA -0.146 nan 4.420 nan 0.000 0.219 92 P C 0.598 177.980 177.300 0.138 0.000 1.146 92 P CA 1.302 64.411 63.100 0.014 0.000 0.808 92 P CB 0.289 31.969 31.700 -0.034 0.000 0.779 93 R N -1.429 119.259 120.500 0.312 0.000 2.552 93 R HA 0.112 4.453 4.340 0.001 0.000 0.314 93 R C 0.249 176.615 176.300 0.109 0.000 1.041 93 R CA -0.710 55.503 56.100 0.187 0.000 1.076 93 R CB -0.400 29.995 30.300 0.158 0.000 1.290 93 R HN 0.187 nan 8.270 nan 0.000 0.563 94 Y N 2.140 122.466 120.300 0.043 0.000 2.650 94 Y HA -0.029 4.521 4.550 0.001 0.000 0.331 94 Y C -0.036 175.868 175.900 0.006 0.000 1.165 94 Y CA -0.846 57.248 58.100 -0.010 0.000 1.473 94 Y CB 0.045 38.543 38.460 0.064 0.000 1.224 94 Y HN -0.101 nan 8.280 nan 0.000 0.533 95 N N 8.486 127.010 118.700 -0.293 0.000 2.918 95 N HA 0.046 4.787 4.740 0.001 0.000 0.247 95 N C -0.302 174.838 175.510 -0.617 0.000 1.117 95 N CA -0.733 52.016 53.050 -0.502 0.000 1.005 95 N CB -0.287 38.013 38.487 -0.312 0.000 1.297 95 N HN 0.732 nan 8.380 nan 0.000 0.513 96 W N 3.484 124.288 121.300 -0.825 0.000 2.979 96 W HA 0.170 4.831 4.660 0.001 0.000 0.425 96 W C 0.849 177.185 176.519 -0.305 0.000 0.884 96 W CA -0.546 56.456 57.345 -0.571 0.000 2.044 96 W CB -0.800 28.325 29.460 -0.558 0.000 0.872 96 W HN 0.558 nan 8.180 nan 0.000 0.759 97 E N 3.116 123.092 120.200 -0.374 0.000 2.217 97 E HA -0.361 3.989 4.350 0.001 0.000 0.219 97 E C 0.995 177.400 176.600 -0.325 0.000 1.070 97 E CA 2.796 59.019 56.400 -0.296 0.000 0.889 97 E CB -0.174 29.367 29.700 -0.265 0.000 0.768 97 E HN 0.464 nan 8.360 nan 0.000 0.465 98 N N -1.230 117.265 118.700 -0.342 0.000 2.193 98 N HA 0.033 4.774 4.740 0.001 0.000 0.236 98 N C 0.008 175.271 175.510 -0.412 0.000 1.347 98 N CA 0.307 53.078 53.050 -0.465 0.000 0.812 98 N CB -0.272 37.983 38.487 -0.387 0.000 1.297 98 N HN 0.281 nan 8.380 nan 0.000 0.499 99 L N 0.182 121.265 121.223 -0.233 0.000 3.717 99 L HA -0.239 4.101 4.340 0.001 0.000 0.411 99 L C -0.550 176.388 176.870 0.113 0.000 1.233 99 L CA 0.694 55.542 54.840 0.014 0.000 0.917 99 L CB -1.909 40.167 42.059 0.029 0.000 1.902 99 L HN 0.277 nan 8.230 nan 0.000 0.894 100 D N 1.289 121.694 120.400 0.009 0.000 2.414 100 D HA 0.247 4.887 4.640 0.001 0.000 0.242 100 D C 0.951 177.288 176.300 0.061 0.000 1.129 100 D CA 0.290 54.308 54.000 0.031 0.000 0.885 100 D CB 0.482 41.254 40.800 -0.047 0.000 1.198 100 D HN 0.219 nan 8.370 nan 0.000 0.437 101 R N 1.543 122.045 120.500 0.003 0.000 3.336 101 R HA -0.209 4.132 4.340 0.001 0.000 0.260 101 R C -0.805 175.488 176.300 -0.013 0.000 1.032 101 R CA 0.490 56.503 56.100 -0.145 0.000 0.693 101 R CB -1.802 28.196 30.300 -0.504 0.000 1.134 101 R HN 0.486 nan 8.270 nan 0.000 0.433 102 D N 1.447 121.914 120.400 0.112 0.000 2.498 102 D HA 0.309 4.950 4.640 0.001 0.000 0.229 102 D C -0.109 176.195 176.300 0.007 0.000 1.188 102 D CA 0.261 54.314 54.000 0.089 0.000 1.028 102 D CB 0.092 41.049 40.800 0.262 0.000 1.087 102 D HN 0.402 nan 8.370 nan 0.000 0.510 103 I N 1.058 121.568 120.570 -0.100 0.000 2.827 103 I HA 0.670 4.841 4.170 0.001 0.000 0.298 103 I C -1.821 174.312 176.117 0.028 0.000 1.235 103 I CA -0.612 60.702 61.300 0.025 0.000 1.021 103 I CB 1.761 39.837 38.000 0.127 0.000 1.259 103 I HN 0.292 nan 8.210 nan 0.000 0.427 104 A N 6.888 129.828 122.820 0.201 0.000 2.606 104 A HA 0.840 5.160 4.320 0.001 0.000 0.293 104 A C -2.165 175.660 177.584 0.402 0.000 1.082 104 A CA -0.533 51.694 52.037 0.317 0.000 0.685 104 A CB 1.815 20.892 19.000 0.129 0.000 1.284 104 A HN 0.626 nan 8.150 nan 0.000 0.408 105 L N 0.713 122.227 121.223 0.484 0.000 2.354 105 L HA 0.752 5.093 4.340 0.001 0.000 0.264 105 L C -0.671 176.480 176.870 0.469 0.000 1.008 105 L CA -0.453 54.648 54.840 0.436 0.000 0.819 105 L CB 2.261 44.511 42.059 0.319 0.000 1.339 105 L HN 0.785 nan 8.230 nan 0.000 0.420 106 M N 2.689 122.531 119.600 0.404 0.000 2.213 106 M HA 0.387 4.867 4.480 0.001 0.000 0.286 106 M C -0.949 175.367 176.300 0.028 0.000 1.008 106 M CA -0.482 54.949 55.300 0.218 0.000 0.937 106 M CB 2.522 35.195 32.600 0.122 0.000 1.600 106 M HN 0.338 nan 8.290 nan 0.000 0.450 107 K N 3.734 124.007 120.400 -0.213 0.000 2.201 107 K HA 0.601 4.922 4.320 0.001 0.000 0.278 107 K C -1.099 175.296 176.600 -0.342 0.000 1.027 107 K CA -0.453 55.414 56.287 -0.698 0.000 0.909 107 K CB 0.940 32.934 32.500 -0.843 0.000 1.062 107 K HN 0.707 nan 8.250 nan 0.000 0.465 108 L N 4.813 125.843 121.223 -0.320 0.000 2.417 108 L HA 0.147 4.487 4.340 0.001 0.000 0.268 108 L C 1.456 178.239 176.870 -0.145 0.000 1.158 108 L CA -0.289 54.455 54.840 -0.161 0.000 0.819 108 L CB 0.777 42.773 42.059 -0.104 0.000 1.112 108 L HN 0.723 nan 8.230 nan 0.000 0.458 109 K N 1.234 121.582 120.400 -0.086 0.000 2.097 109 K HA -0.052 4.269 4.320 0.001 0.000 0.206 109 K C 0.066 176.631 176.600 -0.058 0.000 1.049 109 K CA 1.408 57.657 56.287 -0.064 0.000 0.933 109 K CB 0.056 32.532 32.500 -0.039 0.000 0.717 109 K HN 0.480 nan 8.250 nan 0.000 0.442 110 K N 0.759 121.127 120.400 -0.053 0.000 2.427 110 K HA 0.275 4.595 4.320 0.001 0.000 0.252 110 K C -2.734 173.837 176.600 -0.048 0.000 0.931 110 K CA -2.127 54.133 56.287 -0.044 0.000 0.793 110 K CB 2.219 34.702 32.500 -0.028 0.000 1.211 110 K HN -0.125 nan 8.250 nan 0.000 0.426 111 P HA -0.029 nan 4.420 nan 0.000 0.268 111 P C -0.326 176.946 177.300 -0.046 0.000 1.205 111 P CA -0.279 62.788 63.100 -0.055 0.000 0.771 111 P CB 0.902 32.560 31.700 -0.070 0.000 0.858 112 V N 2.694 122.598 119.914 -0.017 0.000 2.743 112 V HA 0.537 4.658 4.120 0.001 0.000 0.301 112 V C 0.009 176.065 176.094 -0.062 0.000 1.057 112 V CA -0.606 61.704 62.300 0.016 0.000 1.006 112 V CB 1.163 33.054 31.823 0.114 0.000 1.024 112 V HN 0.777 nan 8.190 nan 0.000 0.473 113 A N 5.757 128.565 122.820 -0.021 0.000 2.301 113 A HA 0.698 5.018 4.320 0.001 0.000 0.298 113 A C -0.546 177.117 177.584 0.131 0.000 1.185 113 A CA -0.444 51.551 52.037 -0.070 0.000 0.830 113 A CB 0.084 19.070 19.000 -0.023 0.000 1.112 113 A HN 0.647 nan 8.150 nan 0.000 0.508 114 F N 1.697 121.681 119.950 0.058 0.000 2.450 114 F HA 0.500 5.027 4.527 0.001 0.000 0.339 114 F C 1.323 177.166 175.800 0.072 0.000 1.146 114 F CA -0.114 57.937 58.000 0.086 0.000 1.267 114 F CB 0.876 39.952 39.000 0.126 0.000 1.178 114 F HN 0.751 nan 8.300 nan 0.000 0.585 115 S N -0.332 115.527 115.700 0.265 0.000 2.843 115 S HA 0.362 4.832 4.470 0.001 0.000 0.301 115 S C 0.066 174.619 174.600 -0.079 0.000 1.206 115 S CA -0.741 57.515 58.200 0.094 0.000 0.875 115 S CB 1.285 64.557 63.200 0.119 0.000 1.248 115 S HN 0.339 nan 8.310 nan 0.000 0.555 116 D N -0.007 120.192 120.400 -0.334 0.000 2.264 116 D HA 0.069 4.709 4.640 0.001 0.000 0.208 116 D C 0.705 176.553 176.300 -0.754 0.000 0.966 116 D CA 1.391 55.011 54.000 -0.633 0.000 0.864 116 D CB -0.277 39.962 40.800 -0.935 0.000 0.933 116 D HN 0.593 nan 8.370 nan 0.000 0.499 117 Y N -0.610 119.661 120.300 -0.047 0.000 2.444 117 Y HA 0.372 4.923 4.550 0.001 0.000 0.249 117 Y C 0.737 176.608 175.900 -0.049 0.000 1.134 117 Y CA -0.256 57.803 58.100 -0.069 0.000 1.261 117 Y CB 0.817 39.247 38.460 -0.050 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.502 121.124 120.570 0.086 0.000 2.439 118 I HA 0.356 4.526 4.170 0.001 0.000 0.285 118 I C -1.259 174.894 176.117 0.060 0.000 1.021 118 I CA -0.504 60.858 61.300 0.104 0.000 1.091 118 I CB 1.530 39.647 38.000 0.195 0.000 1.242 118 I HN 0.045 nan 8.210 nan 0.000 0.439 119 H N 7.192 126.142 119.070 -0.200 0.000 3.123 119 H HA 0.377 4.933 4.556 0.001 0.000 0.346 119 H C -2.923 172.297 175.328 -0.181 0.000 1.138 119 H CA -1.012 54.798 56.048 -0.398 0.000 1.273 119 H CB 3.015 32.649 29.762 -0.214 0.000 1.926 119 H HN 0.197 nan 8.280 nan 0.000 0.524 120 P HA 0.093 nan 4.420 nan 0.000 0.275 120 P C -0.386 176.898 177.300 -0.027 0.000 1.227 120 P CA -0.183 62.777 63.100 -0.233 0.000 0.781 120 P CB 1.793 33.279 31.700 -0.356 0.000 0.906 121 V N 3.874 123.728 119.914 -0.100 0.000 3.170 121 V HA 0.201 4.321 4.120 0.001 0.000 0.309 121 V C -0.083 175.799 176.094 -0.352 0.000 1.071 121 V CA -0.296 61.653 62.300 -0.586 0.000 1.063 121 V CB 1.113 32.258 31.823 -1.131 0.000 1.123 121 V HN 0.693 nan 8.190 nan 0.000 0.464 122 C N 4.875 123.920 119.300 -0.425 0.000 2.401 122 C HA 0.500 4.961 4.460 0.001 0.000 0.365 122 C C 0.261 175.225 174.990 -0.044 0.000 1.250 122 C CA -0.959 57.893 59.018 -0.277 0.000 2.131 122 C CB -0.010 27.331 27.740 -0.664 0.000 2.445 122 C HN 0.730 nan 8.230 nan 0.000 0.550 123 L N 5.212 126.492 121.223 0.096 0.000 2.418 123 L HA 0.360 4.700 4.340 0.001 0.000 0.265 123 L C -1.663 175.410 176.870 0.338 0.000 1.143 123 L CA -1.152 53.796 54.840 0.181 0.000 0.809 123 L CB 0.703 42.842 42.059 0.133 0.000 1.124 123 L HN 0.453 nan 8.230 nan 0.000 0.456 124 P HA 0.143 nan 4.420 nan 0.000 0.276 124 P C -1.694 175.652 177.300 0.076 0.000 1.244 124 P CA -0.383 62.772 63.100 0.091 0.000 0.801 124 P CB 1.222 32.950 31.700 0.048 0.000 1.006 125 D N 0.011 120.283 120.400 -0.213 0.000 2.553 125 D HA 0.250 4.891 4.640 0.001 0.000 0.249 125 D C 1.262 177.063 176.300 -0.832 0.000 1.062 125 D CA -1.046 52.821 54.000 -0.222 0.000 1.085 125 D CB 0.790 41.539 40.800 -0.085 0.000 1.350 125 D HN 0.227 nan 8.370 nan 0.000 0.575 126 R N -0.431 119.623 120.500 -0.745 0.000 2.113 126 R HA -0.207 4.134 4.340 0.001 0.000 0.244 126 R C 1.595 177.596 176.300 -0.499 0.000 1.142 126 R CA 1.679 57.325 56.100 -0.757 0.000 0.953 126 R CB -0.065 30.149 30.300 -0.143 0.000 0.860 126 R HN 0.486 nan 8.270 nan 0.000 0.438 127 E N 0.173 120.176 120.200 -0.329 0.000 2.051 127 E HA -0.091 4.260 4.350 0.001 0.000 0.192 127 E C 0.207 176.619 176.600 -0.313 0.000 0.991 127 E CA 1.098 57.345 56.400 -0.255 0.000 0.799 127 E CB -0.346 29.239 29.700 -0.191 0.000 0.748 127 E HN 0.302 nan 8.360 nan 0.000 0.449 128 T N 2.359 116.658 114.554 -0.424 0.000 2.793 128 T HA 0.111 4.462 4.350 0.001 0.000 0.289 128 T C 0.907 175.378 174.700 -0.381 0.000 0.956 128 T CA 0.154 61.965 62.100 -0.482 0.000 1.177 128 T CB 0.606 69.011 68.868 -0.772 0.000 0.897 128 T HN 0.109 nan 8.240 nan 0.000 0.533 129 L N 2.390 123.582 121.223 -0.052 0.000 2.260 129 L HA -0.142 4.198 4.340 0.001 0.000 0.472 129 L C 0.790 177.686 176.870 0.044 0.000 0.712 129 L CA 0.950 55.791 54.840 0.001 0.000 3.149 129 L CB -1.037 40.956 42.059 -0.109 0.000 0.710 129 L HN 0.632 nan 8.230 nan 0.000 0.750 130 L N 2.639 123.794 121.223 -0.114 0.000 2.400 130 L HA 0.131 4.472 4.340 0.001 0.000 0.262 130 L C -0.090 176.647 176.870 -0.222 0.000 1.309 130 L CA 0.392 55.079 54.840 -0.255 0.000 1.186 130 L CB -0.280 41.560 42.059 -0.365 0.000 1.375 130 L HN 0.249 nan 8.230 nan 0.000 0.433 131 Q N 2.037 121.711 119.800 -0.211 0.000 2.305 131 Q HA 0.417 4.757 4.340 0.001 0.000 0.271 131 Q C -0.285 175.448 176.000 -0.445 0.000 1.046 131 Q CA -0.603 54.968 55.803 -0.387 0.000 0.798 131 Q CB 2.310 30.678 28.738 -0.617 0.000 1.286 131 Q HN 0.495 nan 8.270 nan 0.000 0.435 132 A N 0.672 123.287 122.820 -0.342 0.000 2.587 132 A HA 0.381 4.701 4.320 0.001 0.000 0.235 132 A C 1.279 178.686 177.584 -0.294 0.000 1.044 132 A CA 1.542 53.419 52.037 -0.268 0.000 0.754 132 A CB -0.430 18.444 19.000 -0.209 0.000 0.968 132 A HN 1.162 nan 8.150 nan 0.000 0.509 133 G N 0.611 109.309 108.800 -0.169 0.000 2.279 133 G HA2 -0.210 3.751 3.960 0.001 0.000 0.223 133 G HA3 -0.210 3.751 3.960 0.001 0.000 0.223 133 G C 0.097 175.043 174.900 0.076 0.000 1.015 133 G CA 0.302 45.353 45.100 -0.081 0.000 0.621 133 G HN 0.801 nan 8.290 nan 0.000 0.506 134 Y N 1.813 122.075 120.300 -0.063 0.000 2.309 134 Y HA 0.617 5.168 4.550 0.001 0.000 0.327 134 Y C 1.093 176.977 175.900 -0.027 0.000 1.172 134 Y CA -0.970 57.100 58.100 -0.050 0.000 1.280 134 Y CB 0.698 39.115 38.460 -0.070 0.000 1.234 134 Y HN 0.104 nan 8.280 nan 0.000 0.512 135 K N 1.156 121.640 120.400 0.140 0.000 2.110 135 K HA 0.673 4.994 4.320 0.001 0.000 0.263 135 K C 0.211 176.840 176.600 0.047 0.000 0.975 135 K CA -0.562 55.770 56.287 0.075 0.000 0.895 135 K CB 1.454 33.977 32.500 0.039 0.000 1.060 135 K HN 0.881 nan 8.250 nan 0.000 0.448 136 G N 0.889 109.670 108.800 -0.031 0.000 2.714 136 G HA2 0.522 4.482 3.960 0.001 0.000 0.292 136 G HA3 0.522 4.482 3.960 0.001 0.000 0.292 136 G C -1.472 173.054 174.900 -0.625 0.000 1.308 136 G CA -0.661 44.170 45.100 -0.448 0.000 0.964 136 G HN 0.520 nan 8.290 nan 0.000 0.484 137 R N -0.290 119.800 120.500 -0.684 0.000 2.534 137 R HA 0.649 4.990 4.340 0.001 0.000 0.301 137 R C -1.590 174.473 176.300 -0.395 0.000 0.961 137 R CA -0.425 55.455 56.100 -0.367 0.000 0.871 137 R CB 2.050 32.302 30.300 -0.079 0.000 1.170 137 R HN 0.325 nan 8.270 nan 0.000 0.446 138 V N 3.178 122.967 119.914 -0.208 0.000 2.628 138 V HA 0.569 4.690 4.120 0.001 0.000 0.306 138 V C -0.322 175.756 176.094 -0.027 0.000 1.045 138 V CA -0.529 61.746 62.300 -0.041 0.000 0.905 138 V CB 2.096 33.995 31.823 0.126 0.000 0.997 138 V HN 1.029 nan 8.190 nan 0.000 0.436 139 T N 0.368 114.912 114.554 -0.017 0.000 2.900 139 T HA 0.955 5.306 4.350 0.001 0.000 0.303 139 T C -0.303 174.320 174.700 -0.128 0.000 1.142 139 T CA -0.228 61.804 62.100 -0.112 0.000 1.007 139 T CB 2.141 70.902 68.868 -0.177 0.000 1.156 139 T HN 1.495 nan 8.240 nan 0.000 0.490 140 G N -0.318 108.317 108.800 -0.276 0.000 2.322 140 G HA2 0.402 4.363 3.960 0.001 0.000 0.295 140 G HA3 0.402 4.363 3.960 0.001 0.000 0.295 140 G C -1.566 173.145 174.900 -0.314 0.000 1.369 140 G CA -0.846 44.109 45.100 -0.241 0.000 0.821 140 G HN 0.681 nan 8.290 nan 0.000 0.536 141 W N 1.423 122.749 121.300 0.043 0.000 2.764 141 W HA 0.443 5.104 4.660 0.001 0.000 0.427 141 W C 0.875 177.421 176.519 0.045 0.000 0.896 141 W CA -0.255 57.109 57.345 0.032 0.000 2.307 141 W CB 0.978 30.462 29.460 0.039 0.000 1.192 141 W HN 0.804 nan 8.180 nan 0.000 0.731 142 G N 1.247 110.161 108.800 0.189 0.000 2.588 142 G HA2 0.093 4.053 3.960 0.001 0.000 0.281 142 G HA3 0.093 4.053 3.960 0.001 0.000 0.281 142 G C 0.411 175.378 174.900 0.111 0.000 1.236 142 G CA -0.552 44.636 45.100 0.146 0.000 0.969 142 G HN -0.072 nan 8.290 nan 0.000 0.504 143 N N -0.757 117.998 118.700 0.092 0.000 2.344 143 N HA -0.020 4.721 4.740 0.001 0.000 0.236 143 N C 1.234 176.781 175.510 0.062 0.000 1.279 143 N CA -0.048 53.045 53.050 0.073 0.000 0.882 143 N CB 1.018 39.542 38.487 0.063 0.000 1.110 143 N HN 0.304 nan 8.380 nan 0.000 0.436 144 L N -0.371 120.884 121.223 0.052 0.000 2.592 144 L HA 0.111 4.451 4.340 0.001 0.000 0.227 144 L C 0.623 177.518 176.870 0.041 0.000 1.127 144 L CA 0.363 55.230 54.840 0.044 0.000 0.884 144 L CB -0.338 41.744 42.059 0.038 0.000 1.065 144 L HN 0.634 nan 8.230 nan 0.000 0.457 145 K N -1.838 118.587 120.400 0.043 0.000 2.735 145 K HA 0.276 4.597 4.320 0.001 0.000 0.295 145 K C -1.093 175.531 176.600 0.040 0.000 1.052 145 K CA -0.924 55.386 56.287 0.039 0.000 0.853 145 K CB 0.942 33.462 32.500 0.032 0.000 1.535 145 K HN -0.245 nan 8.250 nan 0.000 0.383 146 E N 2.322 122.544 120.200 0.037 0.000 2.465 146 E HA -0.045 4.305 4.350 0.001 0.000 0.260 146 E C 0.041 176.661 176.600 0.034 0.000 0.980 146 E CA 1.056 57.478 56.400 0.037 0.000 0.927 146 E CB 0.524 30.244 29.700 0.033 0.000 0.934 146 E HN 0.664 nan 8.360 nan 0.000 0.459 151 Q N 1.808 121.641 119.800 0.055 0.000 2.333 151 Q HA 0.400 4.740 4.340 0.001 0.000 0.268 151 Q C -2.547 173.500 176.000 0.078 0.000 1.007 151 Q CA -1.555 54.292 55.803 0.074 0.000 0.810 151 Q CB 2.837 31.617 28.738 0.071 0.000 1.264 151 Q HN 0.282 nan 8.270 nan 0.000 0.452 152 P HA 0.061 nan 4.420 nan 0.000 0.271 152 P C 0.342 177.709 177.300 0.112 0.000 1.218 152 P CA -0.048 63.105 63.100 0.088 0.000 0.780 152 P CB 0.980 32.727 31.700 0.078 0.000 0.901 153 S N 0.711 116.457 115.700 0.076 0.000 2.528 153 S HA 0.167 4.638 4.470 0.001 0.000 0.219 153 S C 0.744 175.391 174.600 0.078 0.000 0.985 153 S CA 0.002 58.244 58.200 0.070 0.000 0.914 153 S CB -0.052 63.176 63.200 0.046 0.000 0.776 153 S HN 0.328 nan 8.310 nan 0.000 0.526 154 V N 1.156 121.109 119.914 0.065 0.000 3.049 154 V HA 0.422 4.543 4.120 0.001 0.000 0.309 154 V C -0.823 175.209 176.094 -0.103 0.000 1.148 154 V CA -1.260 61.012 62.300 -0.046 0.000 0.990 154 V CB 2.137 33.848 31.823 -0.186 0.000 1.039 154 V HN 0.409 nan 8.190 nan 0.000 0.430 155 L N 4.237 125.273 121.223 -0.311 0.000 2.601 155 L HA 0.124 4.464 4.340 0.001 0.000 0.277 155 L C 0.169 176.768 176.870 -0.451 0.000 1.219 155 L CA 1.036 55.398 54.840 -0.798 0.000 0.915 155 L CB 0.159 41.702 42.059 -0.861 0.000 1.160 155 L HN 0.623 nan 8.230 nan 0.000 0.494 156 Q N 3.914 123.475 119.800 -0.399 0.000 2.214 156 Q HA 0.580 4.921 4.340 0.001 0.000 0.251 156 Q C -0.938 174.948 176.000 -0.191 0.000 0.936 156 Q CA -0.483 55.196 55.803 -0.208 0.000 0.894 156 Q CB 2.266 30.932 28.738 -0.119 0.000 1.252 156 Q HN 0.580 nan 8.270 nan 0.000 0.448 157 V N 1.142 120.989 119.914 -0.113 0.000 2.841 157 V HA 0.758 4.879 4.120 0.001 0.000 0.310 157 V C -1.571 174.502 176.094 -0.035 0.000 1.090 157 V CA -0.653 61.593 62.300 -0.089 0.000 0.930 157 V CB 2.318 34.084 31.823 -0.096 0.000 1.014 157 V HN 0.518 nan 8.190 nan 0.000 0.425 158 V N 6.294 126.196 119.914 -0.020 0.000 2.852 158 V HA 0.611 4.731 4.120 0.001 0.000 0.300 158 V C -1.266 174.831 176.094 0.005 0.000 1.205 158 V CA -0.694 61.620 62.300 0.023 0.000 0.940 158 V CB 2.610 34.468 31.823 0.057 0.000 1.047 158 V HN 0.994 nan 8.190 nan 0.000 0.429 159 N N 6.096 124.817 118.700 0.035 0.000 2.456 159 N HA 0.707 5.448 4.740 0.001 0.000 0.288 159 N C -1.132 174.384 175.510 0.010 0.000 1.059 159 N CA -0.193 52.856 53.050 -0.001 0.000 0.946 159 N CB 1.953 40.465 38.487 0.041 0.000 1.150 159 N HN 0.589 nan 8.380 nan 0.000 0.479 160 L N 2.454 123.636 121.223 -0.068 0.000 2.431 160 L HA 0.508 4.849 4.340 0.001 0.000 0.266 160 L C -2.397 174.416 176.870 -0.095 0.000 0.978 160 L CA -1.940 52.816 54.840 -0.139 0.000 0.822 160 L CB 2.937 44.994 42.059 -0.003 0.000 1.310 160 L HN 0.250 nan 8.230 nan 0.000 0.409 161 P HA 0.218 nan 4.420 nan 0.000 0.275 161 P C -0.517 176.738 177.300 -0.074 0.000 1.227 161 P CA -0.155 62.874 63.100 -0.119 0.000 0.781 161 P CB 1.214 32.814 31.700 -0.166 0.000 0.906 162 I N 2.176 122.721 120.570 -0.041 0.000 2.529 162 I HA 0.123 4.294 4.170 0.001 0.000 0.284 162 I C 0.497 176.510 176.117 -0.173 0.000 1.082 162 I CA -0.533 60.694 61.300 -0.122 0.000 1.406 162 I CB 0.888 38.766 38.000 -0.204 0.000 1.405 162 I HN 0.054 nan 8.210 nan 0.000 0.548 163 V N 5.564 125.343 119.914 -0.225 0.000 2.483 163 V HA 0.165 4.285 4.120 0.001 0.000 0.295 163 V C 0.130 176.081 176.094 -0.238 0.000 1.035 163 V CA -0.972 61.152 62.300 -0.294 0.000 0.896 163 V CB 1.519 33.004 31.823 -0.563 0.000 0.986 163 V HN 0.716 nan 8.190 nan 0.000 0.447 164 E N 4.306 124.387 120.200 -0.198 0.000 2.502 164 E HA -0.078 4.273 4.350 0.001 0.000 0.261 164 E C 0.925 177.456 176.600 -0.115 0.000 0.974 164 E CA -0.128 56.187 56.400 -0.141 0.000 0.936 164 E CB 0.906 30.539 29.700 -0.111 0.000 0.926 164 E HN 0.605 nan 8.360 nan 0.000 0.459 165 R N 3.083 123.545 120.500 -0.064 0.000 2.134 165 R HA -0.176 4.164 4.340 0.001 0.000 0.248 165 R C -0.778 175.526 176.300 0.007 0.000 1.143 165 R CA 2.297 58.392 56.100 -0.008 0.000 0.957 165 R CB -1.154 29.159 30.300 0.021 0.000 0.867 165 R HN 0.416 nan 8.270 nan 0.000 0.441 166 P HA -0.191 nan 4.420 nan 0.000 0.215 166 P C 1.354 178.665 177.300 0.018 0.000 1.163 166 P CA 1.489 64.597 63.100 0.012 0.000 0.894 166 P CB -0.035 31.665 31.700 -0.001 0.000 0.791 167 V N -0.490 119.409 119.914 -0.025 0.000 2.282 167 V HA -0.332 3.789 4.120 0.001 0.000 0.249 167 V C 2.577 178.669 176.094 -0.003 0.000 1.057 167 V CA 2.236 64.516 62.300 -0.033 0.000 1.032 167 V CB -1.654 30.081 31.823 -0.147 0.000 0.645 167 V HN 0.227 nan 8.190 nan 0.000 0.447 168 c N -0.350 118.216 118.600 -0.057 0.000 2.401 168 c HA -0.200 4.370 4.570 0.001 0.000 0.276 168 c C 2.756 177.018 174.090 0.286 0.000 1.233 168 c CA 1.223 57.595 56.329 0.071 0.000 1.753 168 c CB -1.063 41.466 42.510 0.033 0.000 2.029 168 c HN 0.560 nan 8.230 nan 0.000 0.478 169 K N 0.637 121.153 120.400 0.193 0.000 1.984 169 K HA -0.103 4.218 4.320 0.001 0.000 0.209 169 K C 1.020 177.714 176.600 0.157 0.000 1.046 169 K CA 1.440 57.834 56.287 0.178 0.000 0.934 169 K CB -0.357 32.212 32.500 0.115 0.000 0.717 169 K HN 0.382 nan 8.250 nan 0.000 0.438 170 D N 0.322 120.797 120.400 0.125 0.000 2.370 170 D HA -0.055 4.585 4.640 0.001 0.000 0.256 170 D C 0.845 177.235 176.300 0.150 0.000 1.197 170 D CA 0.517 54.585 54.000 0.112 0.000 0.922 170 D CB 0.018 40.868 40.800 0.084 0.000 0.911 170 D HN 0.182 nan 8.370 nan 0.000 0.517 171 S N -2.287 113.540 115.700 0.210 0.000 2.666 171 S HA 0.168 4.639 4.470 0.001 0.000 0.239 171 S C 0.562 175.303 174.600 0.235 0.000 1.031 171 S CA -0.357 57.997 58.200 0.257 0.000 1.015 171 S CB 0.986 64.449 63.200 0.439 0.000 0.981 171 S HN 0.068 nan 8.310 nan 0.000 0.547 172 T N 0.375 115.053 114.554 0.205 0.000 2.840 172 T HA 0.465 4.816 4.350 0.001 0.000 0.317 172 T C -0.592 174.169 174.700 0.100 0.000 1.401 172 T CA -0.679 61.520 62.100 0.165 0.000 1.028 172 T CB 1.618 70.618 68.868 0.219 0.000 1.317 172 T HN 0.124 nan 8.240 nan 0.000 0.495 173 R N 1.689 122.222 120.500 0.054 0.000 2.334 173 R HA 0.364 4.704 4.340 0.001 0.000 0.216 173 R C 0.514 176.800 176.300 -0.024 0.000 0.905 173 R CA -0.005 56.105 56.100 0.017 0.000 1.064 173 R CB 0.055 30.357 30.300 0.004 0.000 1.046 173 R HN 0.539 nan 8.270 nan 0.000 0.508 174 I N 1.143 121.687 120.570 -0.043 0.000 2.662 174 I HA 0.100 4.271 4.170 0.001 0.000 0.291 174 I C 0.618 176.684 176.117 -0.086 0.000 1.046 174 I CA -0.455 60.760 61.300 -0.142 0.000 1.361 174 I CB 0.722 38.531 38.000 -0.318 0.000 1.429 174 I HN -0.113 nan 8.210 nan 0.000 0.558 175 R N 5.090 125.522 120.500 -0.114 0.000 2.254 175 R HA 0.399 4.739 4.340 0.001 0.000 0.318 175 R C -0.770 175.526 176.300 -0.006 0.000 1.031 175 R CA -0.665 55.407 56.100 -0.047 0.000 0.905 175 R CB 0.561 30.827 30.300 -0.056 0.000 1.050 175 R HN 0.405 nan 8.270 nan 0.000 0.456 176 I N 3.514 124.127 120.570 0.073 0.000 2.472 176 I HA 0.165 4.336 4.170 0.001 0.000 0.290 176 I C 1.106 177.293 176.117 0.116 0.000 1.016 176 I CA -0.113 61.278 61.300 0.152 0.000 1.348 176 I CB 1.044 39.190 38.000 0.243 0.000 1.417 176 I HN 0.733 nan 8.210 nan 0.000 0.521 177 T N 0.339 114.976 114.554 0.138 0.000 2.919 177 T HA 0.354 4.705 4.350 0.001 0.000 0.282 177 T C 0.519 175.289 174.700 0.116 0.000 1.020 177 T CA -0.596 61.559 62.100 0.092 0.000 0.994 177 T CB 1.811 70.717 68.868 0.064 0.000 1.180 177 T HN 0.481 nan 8.240 nan 0.000 0.566 178 D N 0.375 120.816 120.400 0.068 0.000 2.355 178 D HA 0.041 4.682 4.640 0.001 0.000 0.218 178 D C 0.824 177.155 176.300 0.051 0.000 1.004 178 D CA 0.353 54.387 54.000 0.057 0.000 0.880 178 D CB -0.009 40.789 40.800 -0.004 0.000 0.911 178 D HN 0.463 nan 8.370 nan 0.000 0.528 179 N N 0.675 119.419 118.700 0.074 0.000 2.362 179 N HA 0.068 4.808 4.740 0.001 0.000 0.204 179 N C 0.441 176.091 175.510 0.233 0.000 1.166 179 N CA 0.200 53.311 53.050 0.102 0.000 0.831 179 N CB 0.344 38.849 38.487 0.031 0.000 1.008 179 N HN 0.404 nan 8.380 nan 0.000 0.472 180 M N -1.388 118.386 119.600 0.290 0.000 2.578 180 M HA 0.607 5.088 4.480 0.001 0.000 0.276 180 M C -1.608 174.899 176.300 0.345 0.000 1.245 180 M CA -1.150 54.319 55.300 0.282 0.000 0.871 180 M CB 2.326 35.097 32.600 0.286 0.000 1.722 180 M HN -0.140 nan 8.290 nan 0.000 0.473 181 F N -0.015 120.010 119.950 0.125 0.000 2.662 181 F HA 0.925 5.453 4.527 0.001 0.000 0.312 181 F C -1.277 174.396 175.800 -0.211 0.000 1.113 181 F CA -1.251 56.727 58.000 -0.036 0.000 0.951 181 F CB 0.974 39.890 39.000 -0.141 0.000 1.344 181 F HN 1.111 nan 8.300 nan 0.000 0.462 182 c N 1.739 120.254 118.600 -0.142 0.000 2.614 182 c HA 1.022 5.592 4.570 0.001 0.000 0.320 182 c C -0.564 173.414 174.090 -0.186 0.000 1.200 182 c CA -0.003 56.015 56.329 -0.519 0.000 1.700 182 c CB 0.663 42.425 42.510 -1.247 0.000 2.275 182 c HN 1.537 nan 8.230 nan 0.000 0.492 183 A N 1.932 124.701 122.820 -0.085 0.000 2.475 183 A HA 0.772 5.092 4.320 0.001 0.000 0.301 183 A C -1.507 176.142 177.584 0.109 0.000 1.059 183 A CA -0.461 51.577 52.037 0.001 0.000 0.710 183 A CB 0.737 19.771 19.000 0.056 0.000 1.288 183 A HN 0.900 nan 8.150 nan 0.000 0.408 184 Y N 0.876 121.306 120.300 0.218 0.000 2.301 184 Y HA 0.298 4.849 4.550 0.001 0.000 0.328 184 Y C 1.443 177.490 175.900 0.245 0.000 1.242 184 Y CA 0.189 58.400 58.100 0.186 0.000 1.323 184 Y CB 1.215 39.738 38.460 0.104 0.000 1.266 184 Y HN 0.733 nan 8.280 nan 0.000 0.527 185 K N 0.925 121.567 120.400 0.403 0.000 2.393 185 K HA 0.056 4.376 4.320 0.001 0.000 0.193 185 K C -0.237 176.473 176.600 0.183 0.000 1.026 185 K CA 0.015 56.490 56.287 0.315 0.000 1.064 185 K CB 0.142 32.796 32.500 0.258 0.000 0.833 185 K HN 0.520 nan 8.250 nan 0.000 0.521 186 K N 1.508 121.748 120.400 -0.266 0.000 7.249 186 K HA -0.240 4.081 4.320 0.001 0.000 0.614 186 K C -0.525 175.826 176.600 -0.416 0.000 2.577 186 K CA 1.046 57.032 56.287 -0.502 0.000 1.968 186 K CB -0.007 31.860 32.500 -1.056 0.000 1.936 186 K HN 0.266 nan 8.250 nan 0.000 0.285 187 R N 0.168 120.545 120.500 -0.204 0.000 2.960 187 R HA 0.798 5.138 4.340 0.001 0.000 0.249 187 R C -0.009 176.408 176.300 0.195 0.000 1.192 187 R CA -0.629 55.496 56.100 0.043 0.000 1.035 187 R CB 1.895 32.210 30.300 0.025 0.000 1.234 187 R HN 0.838 nan 8.270 nan 0.000 0.493 188 G N 0.775 109.697 108.800 0.203 0.000 2.435 188 G HA2 0.239 4.200 3.960 0.001 0.000 0.603 188 G HA3 0.239 4.200 3.960 0.001 0.000 0.603 188 G C -1.951 173.057 174.900 0.180 0.000 1.496 188 G CA -0.652 44.566 45.100 0.196 0.000 0.896 188 G HN 0.601 nan 8.290 nan 0.000 0.657 189 D N -0.620 119.860 120.400 0.134 0.000 2.725 189 D HA 0.781 5.422 4.640 0.001 0.000 0.292 189 D C 0.089 176.459 176.300 0.117 0.000 1.288 189 D CA 0.656 54.733 54.000 0.128 0.000 0.784 189 D CB 1.456 42.312 40.800 0.093 0.000 1.308 189 D HN 1.247 nan 8.370 nan 0.000 0.429 190 A N -0.036 122.855 122.820 0.118 0.000 2.282 190 A HA 0.764 5.085 4.320 0.001 0.000 0.319 190 A C -0.441 177.184 177.584 0.068 0.000 1.121 190 A CA -0.339 51.758 52.037 0.101 0.000 0.836 190 A CB 0.999 20.065 19.000 0.110 0.000 1.146 190 A HN 0.622 nan 8.150 nan 0.000 0.494 191 c N -0.351 118.293 118.600 0.073 0.000 3.323 191 c HA 0.522 5.092 4.570 0.001 0.000 0.324 191 c C -0.295 173.846 174.090 0.085 0.000 1.428 191 c CA -0.597 55.775 56.329 0.071 0.000 1.368 191 c CB 1.096 43.645 42.510 0.066 0.000 1.731 191 c HN 1.000 nan 8.230 nan 0.000 0.455 192 E N 0.795 121.046 120.200 0.085 0.000 2.708 192 E HA 0.293 4.643 4.350 0.001 0.000 0.260 192 E C 1.062 177.725 176.600 0.105 0.000 0.937 192 E CA 1.714 58.173 56.400 0.097 0.000 0.953 192 E CB 0.084 29.832 29.700 0.081 0.000 0.915 192 E HN 1.197 nan 8.360 nan 0.000 0.487 193 G N 3.584 112.457 108.800 0.120 0.000 2.284 193 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 193 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 193 G C 0.665 175.661 174.900 0.160 0.000 1.009 193 G CA 0.155 45.335 45.100 0.134 0.000 0.625 193 G HN 0.603 nan 8.290 nan 0.000 0.501 194 D N 1.397 121.883 120.400 0.143 0.000 2.323 194 D HA 0.165 4.805 4.640 0.001 0.000 0.209 194 D C 1.388 177.777 176.300 0.148 0.000 0.973 194 D CA 0.891 54.976 54.000 0.141 0.000 0.874 194 D CB 0.050 40.918 40.800 0.114 0.000 0.930 194 D HN 0.441 nan 8.370 nan 0.000 0.521 195 S N -0.397 115.397 115.700 0.156 0.000 2.558 195 S HA 0.301 4.772 4.470 0.001 0.000 0.291 195 S C 1.608 176.279 174.600 0.117 0.000 1.306 195 S CA 0.546 58.855 58.200 0.182 0.000 1.056 195 S CB 1.077 64.464 63.200 0.311 0.000 0.836 195 S HN 0.446 nan 8.310 nan 0.000 0.504 196 G N 1.646 110.515 108.800 0.115 0.000 2.253 196 G HA2 -0.185 3.776 3.960 0.001 0.000 0.251 196 G HA3 -0.185 3.776 3.960 0.001 0.000 0.251 196 G C 0.440 175.431 174.900 0.152 0.000 0.998 196 G CA -0.055 45.098 45.100 0.089 0.000 0.621 196 G HN 1.169 nan 8.290 nan 0.000 0.524 197 G N 0.822 109.727 108.800 0.175 0.000 2.634 197 G HA2 0.575 4.536 3.960 0.001 0.000 0.255 197 G HA3 0.575 4.536 3.960 0.001 0.000 0.255 197 G C -2.053 172.987 174.900 0.233 0.000 1.205 197 G CA -0.179 45.039 45.100 0.196 0.000 0.884 197 G HN 0.382 nan 8.290 nan 0.000 0.549 198 P HA 0.325 nan 4.420 nan 0.000 0.292 198 P C -1.515 175.945 177.300 0.266 0.000 1.283 198 P CA -0.553 62.694 63.100 0.245 0.000 0.835 198 P CB 1.676 33.496 31.700 0.201 0.000 1.017 199 F N 4.799 124.837 119.950 0.146 0.000 2.375 199 F HA 0.409 4.936 4.527 0.001 0.000 0.361 199 F C -0.613 175.243 175.800 0.094 0.000 1.117 199 F CA -0.640 57.403 58.000 0.071 0.000 1.037 199 F CB 0.837 39.794 39.000 -0.073 0.000 1.192 199 F HN 0.168 nan 8.300 nan 0.000 0.452 200 V N 4.196 124.067 119.914 -0.071 0.000 3.019 200 V HA 0.734 4.855 4.120 0.001 0.000 0.317 200 V C -0.711 175.455 176.094 0.119 0.000 1.094 200 V CA -0.980 61.388 62.300 0.114 0.000 1.000 200 V CB 2.131 34.048 31.823 0.158 0.000 1.060 200 V HN 0.827 nan 8.190 nan 0.000 0.443 201 M N 2.071 121.812 119.600 0.235 0.000 2.433 201 M HA 0.511 4.992 4.480 0.001 0.000 0.290 201 M C -0.989 175.276 176.300 -0.059 0.000 1.173 201 M CA -0.519 54.842 55.300 0.103 0.000 0.905 201 M CB 2.806 35.451 32.600 0.075 0.000 1.692 201 M HN 0.825 nan 8.290 nan 0.000 0.462 202 K N 1.162 121.292 120.400 -0.450 0.000 2.227 202 K HA 0.400 4.721 4.320 0.001 0.000 0.280 202 K C 0.299 176.666 176.600 -0.389 0.000 1.041 202 K CA -0.163 55.638 56.287 -0.810 0.000 0.905 202 K CB 1.617 33.288 32.500 -1.381 0.000 1.068 202 K HN 0.733 nan 8.250 nan 0.000 0.470 203 S N 3.641 119.208 115.700 -0.222 0.000 2.121 203 S HA -0.141 4.329 4.470 0.001 0.000 0.153 203 S C 0.808 175.304 174.600 -0.174 0.000 1.392 203 S CA 1.322 59.451 58.200 -0.119 0.000 2.333 203 S CB -0.303 62.934 63.200 0.062 0.000 0.305 203 S HN 1.020 nan 8.310 nan 0.000 0.351 204 N N 2.033 120.717 118.700 -0.027 0.000 2.339 204 N HA -0.358 4.383 4.740 0.001 0.000 0.233 204 N C 0.427 175.920 175.510 -0.030 0.000 1.347 204 N CA 1.998 55.043 53.050 -0.008 0.000 0.817 204 N CB -2.294 36.215 38.487 0.036 0.000 1.269 204 N HN 0.842 nan 8.380 nan 0.000 0.608 205 N N -1.531 117.123 118.700 -0.076 0.000 2.828 205 N HA -0.262 4.478 4.740 0.001 0.000 0.248 205 N C -1.067 174.339 175.510 -0.173 0.000 1.044 205 N CA 1.159 54.130 53.050 -0.133 0.000 0.851 205 N CB -0.690 37.752 38.487 -0.075 0.000 1.136 205 N HN 0.691 nan 8.380 nan 0.000 0.572 206 R N -0.694 119.719 120.500 -0.144 0.000 2.549 206 R HA 0.370 4.710 4.340 0.001 0.000 0.267 206 R C -0.491 175.580 176.300 -0.381 0.000 1.045 206 R CA -0.345 55.637 56.100 -0.197 0.000 1.115 206 R CB 0.493 30.650 30.300 -0.237 0.000 1.121 206 R HN 0.075 nan 8.270 nan 0.000 0.543 207 W N 0.904 121.995 121.300 -0.348 0.000 2.417 207 W HA 0.332 4.993 4.660 0.001 0.000 0.317 207 W C -0.685 175.422 176.519 -0.685 0.000 1.121 207 W CA -0.089 57.037 57.345 -0.365 0.000 1.208 207 W CB 0.692 29.960 29.460 -0.320 0.000 1.253 207 W HN 0.374 nan 8.180 nan 0.000 0.533 208 Y N 1.049 121.346 120.300 -0.006 0.000 2.391 208 Y HA 0.211 4.762 4.550 0.001 0.000 0.341 208 Y C 0.130 176.017 175.900 -0.022 0.000 0.965 208 Y CA -1.416 56.649 58.100 -0.058 0.000 1.067 208 Y CB 1.865 40.297 38.460 -0.047 0.000 1.199 208 Y HN 0.319 nan 8.280 nan 0.000 0.450 209 Q N 3.651 123.495 119.800 0.073 0.000 2.402 209 Q HA 0.148 4.489 4.340 0.001 0.000 0.238 209 Q C 0.252 176.384 176.000 0.219 0.000 1.126 209 Q CA -0.285 55.586 55.803 0.114 0.000 0.904 209 Q CB 0.495 29.261 28.738 0.046 0.000 1.357 209 Q HN 0.758 nan 8.270 nan 0.000 0.491 210 M N 1.659 121.429 119.600 0.283 0.000 2.419 210 M HA 0.199 4.680 4.480 0.001 0.000 0.264 210 M C 0.796 177.279 176.300 0.306 0.000 1.082 210 M CA 0.627 56.058 55.300 0.217 0.000 1.119 210 M CB -0.209 32.458 32.600 0.111 0.000 1.398 210 M HN 0.562 nan 8.290 nan 0.000 0.453 211 G N -0.217 108.826 108.800 0.405 0.000 2.682 211 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 211 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 211 G C -1.566 173.538 174.900 0.339 0.000 1.425 211 G CA -0.685 44.622 45.100 0.346 0.000 0.807 211 G HN 0.129 nan 8.290 nan 0.000 0.482 212 I N 0.445 121.187 120.570 0.288 0.000 2.498 212 I HA 0.278 4.448 4.170 0.001 0.000 0.290 212 I C -0.037 176.247 176.117 0.279 0.000 1.032 212 I CA -1.115 60.357 61.300 0.286 0.000 1.073 212 I CB 2.418 40.545 38.000 0.211 0.000 1.251 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 4.977 125.060 119.914 0.281 0.000 2.441 213 V HA -0.063 4.057 4.120 0.001 0.000 0.279 213 V C 1.044 177.148 176.094 0.018 0.000 0.990 213 V CA 0.713 63.015 62.300 0.003 0.000 1.116 213 V CB 0.461 32.340 31.823 0.092 0.000 0.977 213 V HN 0.981 nan 8.190 nan 0.000 0.470 214 S N 5.714 121.336 115.700 -0.130 0.000 2.438 214 S HA 0.253 4.723 4.470 0.001 0.000 0.220 214 S C 0.244 174.939 174.600 0.159 0.000 1.045 214 S CA 0.248 58.523 58.200 0.124 0.000 0.940 214 S CB 0.381 63.679 63.200 0.164 0.000 0.863 214 S HN 0.889 nan 8.310 nan 0.000 0.539 215 W N -0.957 120.270 121.300 -0.121 0.000 2.895 215 W HA 0.588 5.249 4.660 0.001 0.000 0.377 215 W C -0.483 176.025 176.519 -0.019 0.000 1.191 215 W CA -0.506 56.767 57.345 -0.119 0.000 1.179 215 W CB 0.239 29.598 29.460 -0.168 0.000 1.469 215 W HN 0.440 nan 8.180 nan 0.000 0.577 216 G N 0.173 109.201 108.800 0.381 0.000 2.488 216 G HA2 0.502 4.462 3.960 0.001 0.000 0.301 216 G HA3 0.502 4.462 3.960 0.001 0.000 0.301 216 G C -2.048 173.057 174.900 0.342 0.000 1.339 216 G CA -0.829 44.427 45.100 0.261 0.000 0.803 216 G HN 0.522 nan 8.290 nan 0.000 0.482 220 c N 1.135 119.760 118.600 0.042 0.000 3.465 220 c HA 0.788 5.358 4.570 0.001 0.000 0.193 220 c C -0.094 174.015 174.090 0.033 0.000 1.515 220 c CA -0.749 55.605 56.329 0.041 0.000 1.340 220 c CB -1.586 40.952 42.510 0.047 0.000 1.928 220 c HN 0.915 nan 8.230 nan 0.000 0.510 221 R N -0.943 119.547 120.500 -0.017 0.000 7.093 221 R HA 0.081 4.421 4.340 0.001 0.000 0.264 221 R C -2.063 174.196 176.300 -0.069 0.000 0.827 221 R CA -0.625 55.460 56.100 -0.026 0.000 1.788 221 R CB -0.816 29.477 30.300 -0.011 0.000 1.201 221 R HN 0.173 nan 8.270 nan 0.000 0.847 222 D N 2.174 122.542 120.400 -0.053 0.000 2.795 222 D HA 0.176 4.817 4.640 0.001 0.000 0.221 222 D C 1.602 177.836 176.300 -0.110 0.000 1.108 222 D CA 2.597 56.555 54.000 -0.071 0.000 0.832 222 D CB 0.310 41.096 40.800 -0.024 0.000 1.183 222 D HN 0.897 nan 8.370 nan 0.000 0.503 223 G N 0.162 108.858 108.800 -0.175 0.000 2.162 223 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 223 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 223 G C 0.387 175.109 174.900 -0.297 0.000 0.976 223 G CA 0.723 45.728 45.100 -0.159 0.000 0.655 223 G HN 0.531 nan 8.290 nan 0.000 0.533 224 K N -0.726 119.376 120.400 -0.497 0.000 2.328 224 K HA 0.828 5.149 4.320 0.001 0.000 0.246 224 K C -0.852 175.293 176.600 -0.759 0.000 0.955 224 K CA -0.849 55.196 56.287 -0.404 0.000 0.817 224 K CB 1.173 33.594 32.500 -0.131 0.000 1.208 224 K HN 0.157 nan 8.250 nan 0.000 0.432 225 Y N -1.056 119.269 120.300 0.043 0.000 2.588 225 Y HA 0.562 5.113 4.550 0.001 0.000 0.343 225 Y C 0.584 176.375 175.900 -0.181 0.000 1.065 225 Y CA -1.261 56.782 58.100 -0.095 0.000 1.038 225 Y CB 2.159 40.481 38.460 -0.231 0.000 1.297 225 Y HN 0.637 nan 8.280 nan 0.000 0.467 226 G N 0.817 109.580 108.800 -0.062 0.000 2.420 226 G HA2 0.534 4.495 3.960 0.001 0.000 0.284 226 G HA3 0.534 4.495 3.960 0.001 0.000 0.284 226 G C -1.604 172.919 174.900 -0.627 0.000 1.177 226 G CA -0.240 44.715 45.100 -0.241 0.000 0.841 226 G HN 0.302 nan 8.290 nan 0.000 0.527 227 F N 0.018 119.433 119.950 -0.891 0.000 2.480 227 F HA 0.584 5.111 4.527 0.001 0.000 0.329 227 F C -0.565 174.628 175.800 -1.012 0.000 1.091 227 F CA -0.508 56.926 58.000 -0.943 0.000 0.972 227 F CB 2.187 40.240 39.000 -1.578 0.000 1.150 227 F HN 0.309 nan 8.300 nan 0.000 0.467 228 Y N -0.248 119.644 120.300 -0.680 0.000 2.512 228 Y HA 0.423 4.973 4.550 0.001 0.000 0.348 228 Y C 0.166 175.768 175.900 -0.496 0.000 0.990 228 Y CA -1.511 56.192 58.100 -0.662 0.000 1.033 228 Y CB 1.559 39.353 38.460 -1.109 0.000 1.259 228 Y HN 0.410 nan 8.280 nan 0.000 0.461 229 T N 2.490 117.033 114.554 -0.018 0.000 2.888 229 T HA -0.053 4.297 4.350 0.001 0.000 0.301 229 T C -0.168 174.636 174.700 0.173 0.000 1.001 229 T CA 0.027 62.191 62.100 0.108 0.000 1.147 229 T CB -0.166 68.795 68.868 0.155 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.541 230 H N 4.536 123.719 119.070 0.190 0.000 3.067 230 H HA 0.168 4.725 4.556 0.001 0.000 0.265 230 H C 1.016 176.492 175.328 0.246 0.000 1.234 230 H CA -0.544 55.698 56.048 0.324 0.000 1.452 230 H CB -0.134 29.797 29.762 0.282 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 5.983 126.133 119.914 0.393 0.000 2.287 231 V HA -0.301 3.820 4.120 0.001 0.000 0.248 231 V C 2.226 178.550 176.094 0.382 0.000 1.053 231 V CA 1.947 64.453 62.300 0.343 0.000 1.027 231 V CB -0.923 31.070 31.823 0.284 0.000 0.646 231 V HN 0.579 nan 8.190 nan 0.000 0.447 232 F N 1.387 121.541 119.950 0.340 0.000 2.095 232 F HA -0.177 4.350 4.527 0.001 0.000 0.298 232 F C 2.600 178.526 175.800 0.210 0.000 1.104 232 F CA 1.675 59.830 58.000 0.258 0.000 1.232 232 F CB -0.445 38.701 39.000 0.243 0.000 0.987 232 F HN -0.039 nan 8.300 nan 0.000 0.475 233 R N 0.470 120.991 120.500 0.034 0.000 2.185 233 R HA -0.118 4.222 4.340 0.001 0.000 0.247 233 R C 1.710 177.925 176.300 -0.142 0.000 1.159 233 R CA 1.317 57.261 56.100 -0.259 0.000 0.988 233 R CB -0.900 29.187 30.300 -0.355 0.000 0.871 233 R HN 0.404 nan 8.270 nan 0.000 0.458 234 L N -0.319 120.913 121.223 0.014 0.000 2.857 234 L HA 0.200 4.540 4.340 0.001 0.000 0.249 234 L C 1.901 178.876 176.870 0.175 0.000 1.172 234 L CA -0.169 54.749 54.840 0.130 0.000 0.980 234 L CB 0.128 42.306 42.059 0.198 0.000 1.299 234 L HN -0.038 nan 8.230 nan 0.000 0.535 235 K N 1.411 121.824 120.400 0.021 0.000 2.147 235 K HA -0.221 4.099 4.320 0.001 0.000 0.205 235 K C 2.013 178.620 176.600 0.011 0.000 1.049 235 K CA 1.360 57.667 56.287 0.034 0.000 0.936 235 K CB 0.254 32.763 32.500 0.016 0.000 0.722 235 K HN 0.083 nan 8.250 nan 0.000 0.446 236 K N 0.092 120.483 120.400 -0.015 0.000 2.020 236 K HA -0.225 4.096 4.320 0.001 0.000 0.212 236 K C 1.762 178.389 176.600 0.046 0.000 1.050 236 K CA 2.123 58.412 56.287 0.003 0.000 0.929 236 K CB -0.476 32.029 32.500 0.008 0.000 0.714 236 K HN 0.346 nan 8.250 nan 0.000 0.443 237 W N 1.268 122.550 121.300 -0.031 0.000 2.338 237 W HA -0.179 4.482 4.660 0.001 0.000 0.304 237 W C 1.420 177.893 176.519 -0.076 0.000 1.212 237 W CA 1.740 59.056 57.345 -0.048 0.000 1.264 237 W CB -0.262 29.188 29.460 -0.017 0.000 1.142 237 W HN 0.104 nan 8.180 nan 0.000 0.512 238 I N 0.502 120.973 120.570 -0.165 0.000 2.099 238 I HA -0.413 3.758 4.170 0.001 0.000 0.239 238 I C 2.597 178.427 176.117 -0.478 0.000 1.066 238 I CA 2.060 63.106 61.300 -0.422 0.000 1.324 238 I CB -0.955 36.973 38.000 -0.120 0.000 1.037 238 I HN 0.058 nan 8.210 nan 0.000 0.401 239 Q N 0.566 120.205 119.800 -0.269 0.000 2.112 239 Q HA -0.294 4.046 4.340 0.001 0.000 0.206 239 Q C 2.245 178.077 176.000 -0.280 0.000 0.987 239 Q CA 1.953 57.614 55.803 -0.237 0.000 0.858 239 Q CB -0.265 28.401 28.738 -0.119 0.000 0.905 239 Q HN 0.396 nan 8.270 nan 0.000 0.420 240 K N 0.715 120.954 120.400 -0.269 0.000 2.009 240 K HA -0.195 4.125 4.320 0.001 0.000 0.210 240 K C 2.098 178.517 176.600 -0.302 0.000 1.049 240 K CA 1.914 58.063 56.287 -0.231 0.000 0.929 240 K CB -0.197 32.205 32.500 -0.164 0.000 0.714 240 K HN 0.254 nan 8.250 nan 0.000 0.440 241 V N -0.760 118.812 119.914 -0.571 0.000 2.343 241 V HA -0.204 3.916 4.120 0.001 0.000 0.247 241 V C 2.292 178.051 176.094 -0.557 0.000 1.051 241 V CA 1.635 63.569 62.300 -0.609 0.000 1.036 241 V CB -0.678 30.453 31.823 -1.153 0.000 0.654 241 V HN 0.287 nan 8.190 nan 0.000 0.451 242 I N 0.978 121.071 120.570 -0.795 0.000 2.179 242 I HA -0.225 3.946 4.170 0.001 0.000 0.242 242 I C 2.458 178.405 176.117 -0.284 0.000 1.088 242 I CA 2.414 63.223 61.300 -0.819 0.000 1.357 242 I CB -0.584 36.895 38.000 -0.869 0.000 1.051 242 I HN 0.327 nan 8.210 nan 0.000 0.409 243 D N 0.159 120.426 120.400 -0.222 0.000 2.117 243 D HA -0.244 4.397 4.640 0.001 0.000 0.197 243 D C 2.114 178.374 176.300 -0.067 0.000 0.987 243 D CA 1.061 54.996 54.000 -0.109 0.000 0.829 243 D CB -0.139 40.597 40.800 -0.106 0.000 0.961 243 D HN 0.325 nan 8.370 nan 0.000 0.460 244 Q N -0.849 118.907 119.800 -0.073 0.000 2.046 244 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 244 Q C -0.100 175.765 176.000 -0.226 0.000 0.975 244 Q CA 0.873 56.584 55.803 -0.154 0.000 0.836 244 Q CB 0.089 28.726 28.738 -0.169 0.000 0.896 244 Q HN 0.216 nan 8.270 nan 0.000 0.428 245 F N 0.436 120.372 119.950 -0.023 0.000 2.344 245 F HA 0.490 5.018 4.527 0.002 0.000 0.344 245 F C 0.509 176.432 175.800 0.206 0.000 1.140 245 F CA -0.455 57.613 58.000 0.113 0.000 1.256 245 F CB 0.852 39.965 39.000 0.189 0.000 1.573 245 F HN -0.023 nan 8.300 nan 0.000 0.547 246 G N 0.000 108.940 108.800 0.233 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.231 45.100 0.219 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925