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_E 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 0.000 176.142 176.117 0.041 0.000 1.063 16 I CA 0.000 61.324 61.300 0.040 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.986 125.932 119.914 0.054 0.000 2.439 17 V HA 0.463 4.585 4.120 0.003 0.000 0.282 17 V C 0.849 176.977 176.094 0.055 0.000 1.039 17 V CA -0.316 62.014 62.300 0.050 0.000 0.913 17 V CB 1.297 33.151 31.823 0.051 0.000 0.983 17 V HN 0.840 nan 8.190 nan 0.000 0.460 18 E N 1.608 121.834 120.200 0.043 0.000 2.553 18 E HA -0.171 4.181 4.350 0.003 0.000 0.264 18 E C 0.462 177.090 176.600 0.047 0.000 1.068 18 E CA 0.939 57.364 56.400 0.043 0.000 0.774 18 E CB -1.137 28.595 29.700 0.053 0.000 1.349 18 E HN 0.997 nan 8.360 nan 0.000 0.404 19 G N -0.167 108.654 108.800 0.035 0.000 2.938 19 G HA2 0.742 4.704 3.960 0.003 0.000 0.258 19 G HA3 0.742 4.704 3.960 0.003 0.000 0.258 19 G C -0.119 174.788 174.900 0.013 0.000 1.356 19 G CA 0.310 45.427 45.100 0.027 0.000 1.052 19 G HN 0.281 nan 8.290 nan 0.000 0.550 20 S N -1.285 114.416 115.700 0.001 0.000 2.697 20 S HA 0.537 5.009 4.470 0.003 0.000 0.289 20 S C -1.498 173.092 174.600 -0.017 0.000 1.149 20 S CA -0.826 57.373 58.200 -0.002 0.000 0.850 20 S CB 1.890 65.094 63.200 0.006 0.000 1.151 20 S HN 0.341 nan 8.310 nan 0.000 0.491 21 D N 1.615 122.011 120.400 -0.007 0.000 2.458 21 D HA 0.517 5.159 4.640 0.003 0.000 0.243 21 D C 0.425 176.732 176.300 0.011 0.000 1.146 21 D CA 0.483 54.481 54.000 -0.003 0.000 0.877 21 D CB 0.829 41.647 40.800 0.031 0.000 1.176 21 D HN 0.845 nan 8.370 nan 0.000 0.461 22 A N 3.005 125.830 122.820 0.007 0.000 2.351 22 A HA 0.253 4.575 4.320 0.003 0.000 0.257 22 A C 0.493 178.133 177.584 0.092 0.000 1.087 22 A CA -0.404 51.636 52.037 0.006 0.000 0.798 22 A CB 0.366 19.331 19.000 -0.057 0.000 1.033 22 A HN 0.559 nan 8.150 nan 0.000 0.488 23 E N 0.365 120.555 120.200 -0.017 0.000 2.314 23 E HA 0.349 4.701 4.350 0.003 0.000 0.262 23 E C -0.601 175.900 176.600 -0.165 0.000 1.093 23 E CA -0.488 55.871 56.400 -0.069 0.000 0.908 23 E CB 0.902 30.561 29.700 -0.069 0.000 1.091 23 E HN 0.571 nan 8.360 nan 0.000 0.425 24 I N 1.635 122.049 120.570 -0.260 0.000 2.598 24 I HA -0.001 4.171 4.170 0.003 0.000 0.284 24 I C 1.259 177.311 176.117 -0.109 0.000 1.140 24 I CA 0.790 61.923 61.300 -0.279 0.000 1.420 24 I CB -0.003 37.856 38.000 -0.235 0.000 1.387 24 I HN 0.895 nan 8.210 nan 0.000 0.553 25 G N 5.196 113.961 108.800 -0.059 0.000 2.153 25 G HA2 -0.336 3.626 3.960 0.003 0.000 0.252 25 G HA3 -0.336 3.626 3.960 0.003 0.000 0.252 25 G C 0.831 175.585 174.900 -0.244 0.000 0.994 25 G CA 0.570 45.619 45.100 -0.084 0.000 0.698 25 G HN 0.715 nan 8.290 nan 0.000 0.521 26 M N -0.189 119.253 119.600 -0.263 0.000 2.349 26 M HA 0.271 4.753 4.480 0.003 0.000 0.266 26 M C 1.360 177.287 176.300 -0.621 0.000 1.076 26 M CA 1.904 56.994 55.300 -0.351 0.000 1.126 26 M CB 0.326 32.779 32.600 -0.244 0.000 1.392 26 M HN 0.314 nan 8.290 nan 0.000 0.440 27 S N 0.737 116.038 115.700 -0.665 0.000 2.235 27 S HA 0.333 4.805 4.470 0.003 0.000 0.152 27 S C -1.963 172.023 174.600 -1.023 0.000 1.649 27 S CA -1.230 56.329 58.200 -1.068 0.000 1.277 27 S CB 0.563 63.395 63.200 -0.613 0.000 1.299 27 S HN 0.251 nan 8.310 nan 0.000 0.388 28 P HA -0.009 nan 4.420 nan 0.000 0.231 28 P C 0.534 177.682 177.300 -0.253 0.000 1.158 28 P CA 0.554 63.373 63.100 -0.470 0.000 0.763 28 P CB -0.326 31.182 31.700 -0.320 0.000 0.805 29 W N -1.244 120.057 121.300 0.001 0.000 3.220 29 W HA 0.468 5.129 4.660 0.003 0.000 0.328 29 W C 0.474 177.031 176.519 0.063 0.000 1.205 29 W CA -0.780 56.577 57.345 0.021 0.000 1.773 29 W CB -1.328 28.127 29.460 -0.008 0.000 1.086 29 W HN -0.184 nan 8.180 nan 0.000 0.622 30 Q N 2.362 122.195 119.800 0.055 0.000 2.289 30 Q HA 0.321 4.663 4.340 0.003 0.000 0.273 30 Q C -0.774 175.395 176.000 0.282 0.000 1.029 30 Q CA 0.211 56.109 55.803 0.159 0.000 0.896 30 Q CB 0.907 29.630 28.738 -0.026 0.000 1.182 30 Q HN 0.128 nan 8.270 nan 0.000 0.385 31 V N 5.838 125.947 119.914 0.324 0.000 2.555 31 V HA 0.434 4.556 4.120 0.003 0.000 0.302 31 V C -0.299 176.014 176.094 0.366 0.000 1.038 31 V CA -0.828 61.657 62.300 0.308 0.000 0.887 31 V CB 1.816 33.780 31.823 0.234 0.000 0.991 31 V HN 0.920 nan 8.190 nan 0.000 0.434 32 M N 5.142 124.897 119.600 0.259 0.000 2.149 32 M HA 0.537 5.019 4.480 0.003 0.000 0.342 32 M C -1.497 174.882 176.300 0.132 0.000 1.068 32 M CA -0.862 54.526 55.300 0.147 0.000 0.991 32 M CB 1.250 33.705 32.600 -0.242 0.000 1.596 32 M HN 0.592 nan 8.290 nan 0.000 0.439 33 L N 6.368 127.671 121.223 0.133 0.000 2.278 33 L HA 0.483 4.825 4.340 0.003 0.000 0.287 33 L C -1.750 175.188 176.870 0.114 0.000 1.072 33 L CA 0.345 55.256 54.840 0.119 0.000 0.819 33 L CB 0.480 42.593 42.059 0.090 0.000 1.176 33 L HN 0.673 nan 8.230 nan 0.000 0.435 34 F N 5.035 124.976 119.950 -0.016 0.000 2.538 34 F HA 0.632 5.162 4.527 0.004 0.000 0.325 34 F C 0.279 176.067 175.800 -0.020 0.000 1.066 34 F CA -0.590 57.390 58.000 -0.033 0.000 0.946 34 F CB 1.332 40.299 39.000 -0.056 0.000 1.199 34 F HN 0.562 nan 8.300 nan 0.000 0.473 35 R N 1.055 121.659 120.500 0.174 0.000 2.867 35 R HA 0.489 4.831 4.340 0.003 0.000 0.227 35 R C -0.722 175.806 176.300 0.380 0.000 1.372 35 R CA -0.703 55.496 56.100 0.164 0.000 1.083 35 R CB 1.490 31.773 30.300 -0.027 0.000 1.596 35 R HN 0.638 nan 8.270 nan 0.000 0.522 36 S N 1.786 117.540 115.700 0.090 0.000 2.488 36 S HA 0.202 4.674 4.470 0.003 0.000 0.278 36 S C -1.866 172.754 174.600 0.035 0.000 1.259 36 S CA -1.298 56.936 58.200 0.057 0.000 1.061 36 S CB 0.343 63.561 63.200 0.031 0.000 0.910 36 S HN 0.385 nan 8.310 nan 0.000 0.491 37 P HA 0.108 nan 4.420 nan 0.000 0.275 37 P C -0.684 176.649 177.300 0.055 0.000 1.227 37 P CA -0.463 62.657 63.100 0.032 0.000 0.781 37 P CB 0.373 32.079 31.700 0.011 0.000 0.906 38 Q N 1.761 121.626 119.800 0.107 0.000 2.557 38 Q HA -0.069 4.273 4.340 0.003 0.000 0.316 38 Q C -0.219 175.787 176.000 0.009 0.000 1.130 38 Q CA 1.088 57.031 55.803 0.232 0.000 1.065 38 Q CB -0.060 28.808 28.738 0.215 0.000 1.014 38 Q HN 0.433 nan 8.270 nan 0.000 0.397 39 E N 3.909 123.923 120.200 -0.310 0.000 2.354 39 E HA 0.196 4.548 4.350 0.003 0.000 0.283 39 E C -1.829 174.196 176.600 -0.958 0.000 0.938 39 E CA -0.896 55.201 56.400 -0.504 0.000 0.777 39 E CB 0.994 30.555 29.700 -0.231 0.000 1.222 39 E HN 0.526 nan 8.360 nan 0.000 0.423 40 L N 5.366 126.138 121.223 -0.751 0.000 2.367 40 L HA 0.249 4.591 4.340 0.003 0.000 0.275 40 L C -0.451 176.243 176.870 -0.294 0.000 1.129 40 L CA 0.534 55.018 54.840 -0.593 0.000 0.839 40 L CB 0.519 42.388 42.059 -0.318 0.000 1.133 40 L HN 0.835 nan 8.230 nan 0.000 0.453 41 L N 3.599 124.703 121.223 -0.199 0.000 2.349 41 L HA 0.287 4.629 4.340 0.003 0.000 0.200 41 L C 0.421 177.291 176.870 0.001 0.000 1.064 41 L CA 0.200 54.994 54.840 -0.077 0.000 0.821 41 L CB 0.262 42.290 42.059 -0.052 0.000 1.027 41 L HN 0.660 nan 8.230 nan 0.000 0.476 42 c N -2.009 116.611 118.600 0.034 0.000 3.272 42 c HA 0.642 5.214 4.570 0.003 0.000 0.363 42 c C -0.024 174.158 174.090 0.154 0.000 1.514 42 c CA -0.863 55.517 56.329 0.084 0.000 1.185 42 c CB 1.046 43.582 42.510 0.043 0.000 1.716 42 c HN 0.404 nan 8.230 nan 0.000 0.440 43 G N -0.186 108.718 108.800 0.174 0.000 2.489 43 G HA2 0.918 4.880 3.960 0.003 0.000 0.327 43 G HA3 0.918 4.880 3.960 0.003 0.000 0.327 43 G C -0.909 174.106 174.900 0.191 0.000 1.189 43 G CA 0.374 45.619 45.100 0.242 0.000 0.962 43 G HN 1.566 nan 8.290 nan 0.000 0.486 44 A N -0.419 122.535 122.820 0.223 0.000 2.557 44 A HA 0.899 5.221 4.320 0.003 0.000 0.292 44 A C -0.463 177.261 177.584 0.233 0.000 1.139 44 A CA 0.021 52.178 52.037 0.200 0.000 0.665 44 A CB 1.204 20.312 19.000 0.181 0.000 1.285 44 A HN 2.028 nan 8.150 nan 0.000 0.433 45 S N -0.539 115.296 115.700 0.225 0.000 2.541 45 S HA 0.641 5.113 4.470 0.003 0.000 0.280 45 S C -1.175 173.565 174.600 0.232 0.000 1.112 45 S CA -0.546 57.807 58.200 0.255 0.000 0.925 45 S CB 1.378 64.713 63.200 0.226 0.000 1.067 45 S HN 1.571 nan 8.310 nan 0.000 0.479 46 L N 3.615 124.995 121.223 0.261 0.000 2.315 46 L HA 0.497 4.839 4.340 0.003 0.000 0.283 46 L C 0.633 177.606 176.870 0.172 0.000 1.089 46 L CA -0.259 54.716 54.840 0.224 0.000 0.833 46 L CB 0.273 42.471 42.059 0.232 0.000 1.170 46 L HN 0.864 nan 8.230 nan 0.000 0.442 47 I N 1.141 121.808 120.570 0.161 0.000 4.057 47 I HA 0.390 4.561 4.170 0.003 0.000 0.334 47 I C 0.434 176.617 176.117 0.110 0.000 1.308 47 I CA 0.327 61.687 61.300 0.100 0.000 1.125 47 I CB 0.002 38.061 38.000 0.099 0.000 1.034 47 I HN 0.617 nan 8.210 nan 0.000 0.401 48 S N 0.712 116.528 115.700 0.193 0.000 2.714 48 S HA 0.171 4.643 4.470 0.003 0.000 0.280 48 S C -0.439 174.383 174.600 0.370 0.000 1.200 48 S CA 0.049 58.408 58.200 0.265 0.000 0.900 48 S CB 0.691 64.059 63.200 0.280 0.000 1.235 48 S HN 0.249 nan 8.310 nan 0.000 0.512 49 D N -0.294 120.321 120.400 0.358 0.000 2.340 49 D HA 0.202 4.844 4.640 0.003 0.000 0.220 49 D C 1.201 177.534 176.300 0.054 0.000 1.039 49 D CA 0.238 54.347 54.000 0.181 0.000 0.866 49 D CB -0.149 40.556 40.800 -0.159 0.000 0.913 49 D HN 0.521 nan 8.370 nan 0.000 0.523 50 R N -1.798 118.723 120.500 0.034 0.000 2.507 50 R HA 0.237 4.579 4.340 0.003 0.000 0.230 50 R C -0.374 175.675 176.300 -0.418 0.000 0.897 50 R CA -0.242 55.729 56.100 -0.216 0.000 1.006 50 R CB 0.474 30.582 30.300 -0.321 0.000 1.341 50 R HN 0.048 nan 8.270 nan 0.000 0.604 51 W N 0.813 122.134 121.300 0.034 0.000 2.606 51 W HA 0.564 5.226 4.660 0.003 0.000 0.332 51 W C -0.583 175.974 176.519 0.063 0.000 1.052 51 W CA -0.693 56.663 57.345 0.019 0.000 1.223 51 W CB 1.541 30.971 29.460 -0.049 0.000 1.383 51 W HN -0.349 nan 8.180 nan 0.000 0.524 52 V N 4.296 124.397 119.914 0.311 0.000 2.656 52 V HA 0.427 4.549 4.120 0.003 0.000 0.307 52 V C -0.937 175.312 176.094 0.257 0.000 1.051 52 V CA -1.060 61.386 62.300 0.243 0.000 0.893 52 V CB 1.645 33.580 31.823 0.187 0.000 0.999 52 V HN 0.348 nan 8.190 nan 0.000 0.426 53 L N 3.906 125.262 121.223 0.222 0.000 2.325 53 L HA 0.914 5.256 4.340 0.003 0.000 0.278 53 L C 0.022 177.003 176.870 0.186 0.000 1.023 53 L CA 0.895 55.862 54.840 0.213 0.000 0.811 53 L CB 1.941 44.115 42.059 0.192 0.000 1.249 53 L HN 0.900 nan 8.230 nan 0.000 0.431 54 T N 2.371 117.025 114.554 0.167 0.000 2.648 54 T HA 0.799 5.151 4.350 0.003 0.000 0.304 54 T C -1.578 173.155 174.700 0.054 0.000 1.312 54 T CA 0.010 62.176 62.100 0.110 0.000 1.023 54 T CB 0.949 69.872 68.868 0.091 0.000 1.612 54 T HN 0.852 nan 8.240 nan 0.000 0.487 55 A N 0.478 123.273 122.820 -0.042 0.000 2.303 55 A HA 0.791 5.113 4.320 0.003 0.000 0.317 55 A C 1.432 178.876 177.584 -0.233 0.000 1.149 55 A CA 0.246 52.195 52.037 -0.146 0.000 0.822 55 A CB 0.577 19.416 19.000 -0.268 0.000 1.131 55 A HN 1.233 nan 8.150 nan 0.000 0.493 56 A N 1.050 123.679 122.820 -0.318 0.000 1.877 56 A HA -0.171 4.151 4.320 0.003 0.000 0.216 56 A C 1.824 179.220 177.584 -0.312 0.000 1.186 56 A CA 1.858 53.595 52.037 -0.500 0.000 0.620 56 A CB -1.240 16.976 19.000 -1.308 0.000 0.822 56 A HN 1.140 nan 8.150 nan 0.000 0.443 57 H N -1.634 117.359 119.070 -0.129 0.000 2.541 57 H HA -0.112 4.446 4.556 0.004 0.000 0.289 57 H C 1.765 177.121 175.328 0.046 0.000 1.054 57 H CA 1.356 57.457 56.048 0.088 0.000 1.250 57 H CB -0.664 29.204 29.762 0.177 0.000 1.369 57 H HN 0.424 nan 8.280 nan 0.000 0.578 58 c N 1.123 119.561 118.600 -0.270 0.000 2.468 58 c HA 0.216 4.788 4.570 0.003 0.000 0.277 58 c C 1.549 175.620 174.090 -0.032 0.000 1.400 58 c CA -0.188 56.061 56.329 -0.133 0.000 1.770 58 c CB -0.614 41.791 42.510 -0.175 0.000 1.905 58 c HN 0.358 nan 8.230 nan 0.000 0.519 59 L N 0.069 121.269 121.223 -0.039 0.000 2.335 59 L HA 0.520 4.862 4.340 0.003 0.000 0.268 59 L C 0.411 177.278 176.870 -0.006 0.000 1.016 59 L CA -0.133 54.699 54.840 -0.014 0.000 0.805 59 L CB 1.061 43.112 42.059 -0.014 0.000 1.311 59 L HN 0.093 nan 8.230 nan 0.000 0.456 60 T N -3.942 110.607 114.554 -0.009 0.000 2.930 60 T HA 0.359 4.711 4.350 0.003 0.000 0.290 60 T C 0.453 175.148 174.700 -0.009 0.000 1.052 60 T CA -0.744 61.347 62.100 -0.015 0.000 1.017 60 T CB 2.238 71.093 68.868 -0.022 0.000 1.137 60 T HN 0.560 nan 8.240 nan 0.000 0.511 61 E N 1.737 121.927 120.200 -0.016 0.000 2.517 61 E HA -0.330 4.022 4.350 0.003 0.000 0.251 61 E C 1.471 178.071 176.600 0.001 0.000 0.990 61 E CA 2.644 59.039 56.400 -0.008 0.000 1.133 61 E CB -1.066 28.624 29.700 -0.017 0.000 1.088 61 E HN 0.831 nan 8.360 nan 0.000 0.516 62 N N 0.739 119.438 118.700 -0.002 0.000 2.635 62 N HA -0.084 4.658 4.740 0.003 0.000 0.191 62 N C 0.550 176.064 175.510 0.006 0.000 1.155 62 N CA 1.034 54.084 53.050 0.001 0.000 0.927 62 N CB 0.048 38.533 38.487 -0.003 0.000 0.976 62 N HN 0.259 nan 8.380 nan 0.000 0.448 63 D N -0.177 120.229 120.400 0.009 0.000 2.197 63 D HA 0.075 4.717 4.640 0.003 0.000 0.212 63 D C 0.877 177.195 176.300 0.029 0.000 0.963 63 D CA 0.501 54.510 54.000 0.014 0.000 0.864 63 D CB 0.290 41.095 40.800 0.008 0.000 1.009 63 D HN 0.184 nan 8.370 nan 0.000 0.479 64 L N 0.229 121.472 121.223 0.033 0.000 2.569 64 L HA 0.549 4.891 4.340 0.003 0.000 0.247 64 L C 0.035 176.941 176.870 0.060 0.000 1.135 64 L CA -0.736 54.136 54.840 0.054 0.000 0.812 64 L CB 0.976 43.065 42.059 0.051 0.000 1.431 64 L HN -0.057 nan 8.230 nan 0.000 0.499 65 L N 0.225 121.499 121.223 0.084 0.000 2.653 65 L HA 0.646 4.988 4.340 0.003 0.000 0.257 65 L C -1.600 175.328 176.870 0.096 0.000 0.969 65 L CA -0.786 54.096 54.840 0.071 0.000 0.869 65 L CB 2.282 44.374 42.059 0.055 0.000 1.439 65 L HN 0.405 nan 8.230 nan 0.000 0.414 66 V N 0.749 120.706 119.914 0.071 0.000 2.680 66 V HA 0.718 4.840 4.120 0.003 0.000 0.309 66 V C -0.904 175.228 176.094 0.064 0.000 1.052 66 V CA -0.616 61.736 62.300 0.087 0.000 0.908 66 V CB 1.923 33.802 31.823 0.093 0.000 1.001 66 V HN 0.886 nan 8.190 nan 0.000 0.431 67 R N 3.906 124.446 120.500 0.067 0.000 2.393 67 R HA 0.766 5.108 4.340 0.003 0.000 0.315 67 R C -1.507 174.840 176.300 0.078 0.000 0.952 67 R CA -0.554 55.567 56.100 0.036 0.000 0.842 67 R CB 1.967 32.250 30.300 -0.028 0.000 1.163 67 R HN 0.724 nan 8.270 nan 0.000 0.450 68 I N 0.688 121.313 120.570 0.091 0.000 2.562 68 I HA 0.439 4.611 4.170 0.003 0.000 0.301 68 I C 1.120 177.311 176.117 0.123 0.000 1.003 68 I CA -0.141 61.239 61.300 0.133 0.000 1.127 68 I CB 2.043 40.130 38.000 0.146 0.000 1.304 68 I HN 0.842 nan 8.210 nan 0.000 0.446 69 G N 2.902 111.794 108.800 0.153 0.000 2.137 69 G HA2 -0.225 3.737 3.960 0.003 0.000 0.237 69 G HA3 -0.225 3.737 3.960 0.003 0.000 0.237 69 G C 0.199 175.165 174.900 0.110 0.000 1.002 69 G CA -0.321 44.865 45.100 0.143 0.000 0.702 69 G HN 0.538 nan 8.290 nan 0.000 0.515 70 K N -1.271 119.238 120.400 0.181 0.000 2.098 70 K HA 0.613 4.935 4.320 0.003 0.000 0.257 70 K C 0.722 177.564 176.600 0.402 0.000 0.999 70 K CA -0.359 56.048 56.287 0.201 0.000 0.924 70 K CB 1.294 33.846 32.500 0.086 0.000 1.028 70 K HN 0.325 nan 8.250 nan 0.000 0.466 71 H N -0.272 118.923 119.070 0.208 0.000 2.074 71 H HA 0.132 4.690 4.556 0.003 0.000 0.198 71 H C 0.070 175.590 175.328 0.319 0.000 0.938 71 H CA 0.245 56.417 56.048 0.206 0.000 1.125 71 H CB 0.180 29.957 29.762 0.024 0.000 1.195 71 H HN 0.462 nan 8.280 nan 0.000 0.430 72 S N 0.874 116.631 115.700 0.094 0.000 2.549 72 S HA 0.050 4.522 4.470 0.003 0.000 0.286 72 S C 1.480 176.113 174.600 0.055 0.000 1.314 72 S CA -0.006 58.209 58.200 0.025 0.000 1.062 72 S CB 0.580 63.797 63.200 0.028 0.000 0.865 72 S HN 0.558 nan 8.310 nan 0.000 0.498 73 R N 2.759 123.291 120.500 0.053 0.000 2.075 73 R HA -0.031 4.311 4.340 0.003 0.000 0.226 73 R C 1.759 177.978 176.300 -0.135 0.000 1.114 73 R CA 1.806 57.800 56.100 -0.175 0.000 0.972 73 R CB -0.706 29.624 30.300 0.050 0.000 0.869 73 R HN 0.696 nan 8.270 nan 0.000 0.437 74 T N 1.160 115.697 114.554 -0.028 0.000 2.866 74 T HA 0.046 4.398 4.350 0.003 0.000 0.250 74 T C 0.246 174.958 174.700 0.019 0.000 1.033 74 T CA 0.452 62.556 62.100 0.007 0.000 1.145 74 T CB 0.041 68.922 68.868 0.021 0.000 0.866 74 T HN 0.369 nan 8.240 nan 0.000 0.434 75 R N 0.578 121.088 120.500 0.016 0.000 2.539 75 R HA 0.402 4.744 4.340 0.003 0.000 0.275 75 R C -0.070 176.254 176.300 0.039 0.000 1.077 75 R CA -0.552 55.568 56.100 0.032 0.000 1.097 75 R CB 0.540 30.854 30.300 0.022 0.000 1.018 75 R HN 0.332 nan 8.270 nan 0.000 0.483 76 Y N 1.439 121.703 120.300 -0.061 0.000 2.370 76 Y HA 0.320 4.872 4.550 0.003 0.000 0.377 76 Y C -0.054 175.810 175.900 -0.060 0.000 1.371 76 Y CA -0.574 57.479 58.100 -0.078 0.000 1.756 76 Y CB 0.949 39.357 38.460 -0.087 0.000 1.693 76 Y HN 0.665 nan 8.280 nan 0.000 0.595 77 R N 1.145 121.178 120.500 -0.778 0.000 2.604 77 R HA 0.204 4.546 4.340 0.003 0.000 0.261 77 R C -0.522 175.627 176.300 -0.251 0.000 1.080 77 R CA -0.029 55.732 56.100 -0.565 0.000 0.917 77 R CB 0.697 30.923 30.300 -0.122 0.000 1.252 77 R HN 0.928 nan 8.270 nan 0.000 0.456 78 N N 1.988 120.602 118.700 -0.144 0.000 2.927 78 N HA -0.241 4.501 4.740 0.003 0.000 0.215 78 N C 0.698 176.184 175.510 -0.039 0.000 0.868 78 N CA 2.062 55.082 53.050 -0.051 0.000 1.075 78 N CB -0.776 37.697 38.487 -0.023 0.000 0.989 78 N HN 0.486 nan 8.380 nan 0.000 0.609 79 I N 1.437 121.930 120.570 -0.130 0.000 2.499 79 I HA -0.018 4.154 4.170 0.003 0.000 0.243 79 I C 1.440 177.511 176.117 -0.077 0.000 1.085 79 I CA 0.960 62.181 61.300 -0.131 0.000 1.422 79 I CB -0.845 36.945 38.000 -0.350 0.000 1.165 79 I HN 0.302 nan 8.210 nan 0.000 0.440 80 E N 1.942 122.045 120.200 -0.161 0.000 2.314 80 E HA 0.403 4.755 4.350 0.003 0.000 0.262 80 E C -0.820 175.760 176.600 -0.033 0.000 1.093 80 E CA -0.631 55.718 56.400 -0.084 0.000 0.908 80 E CB 1.215 30.837 29.700 -0.131 0.000 1.091 80 E HN -0.127 nan 8.360 nan 0.000 0.425 81 K N 1.360 121.777 120.400 0.029 0.000 2.397 81 K HA 0.480 4.802 4.320 0.003 0.000 0.253 81 K C -1.118 175.516 176.600 0.056 0.000 0.932 81 K CA -0.411 55.908 56.287 0.054 0.000 0.795 81 K CB 1.753 34.294 32.500 0.069 0.000 1.159 81 K HN 0.510 nan 8.250 nan 0.000 0.424 82 I N 1.390 121.994 120.570 0.057 0.000 2.412 82 I HA 0.487 4.659 4.170 0.003 0.000 0.296 82 I C -0.421 175.709 176.117 0.022 0.000 0.987 82 I CA -0.590 60.728 61.300 0.031 0.000 1.180 82 I CB 2.038 40.047 38.000 0.014 0.000 1.340 82 I HN 0.393 nan 8.210 nan 0.000 0.455 83 S N 5.856 121.567 115.700 0.019 0.000 2.546 83 S HA 0.603 5.075 4.470 0.003 0.000 0.274 83 S C -0.550 174.055 174.600 0.009 0.000 1.121 83 S CA -0.863 57.344 58.200 0.013 0.000 0.887 83 S CB 2.150 65.362 63.200 0.020 0.000 1.094 83 S HN 0.378 nan 8.310 nan 0.000 0.474 84 M N 2.098 121.698 119.600 0.000 0.000 2.368 84 M HA 0.510 4.992 4.480 0.003 0.000 0.311 84 M C -0.495 175.805 176.300 0.000 0.000 1.168 84 M CA -0.362 54.939 55.300 0.001 0.000 1.044 84 M CB 0.323 32.919 32.600 -0.006 0.000 1.506 84 M HN 0.552 nan 8.290 nan 0.000 0.475 85 L N 0.498 121.724 121.223 0.005 0.000 2.375 85 L HA 0.314 4.656 4.340 0.003 0.000 0.268 85 L C 1.253 178.120 176.870 -0.005 0.000 1.058 85 L CA -0.211 54.630 54.840 0.002 0.000 0.803 85 L CB 1.092 43.162 42.059 0.019 0.000 1.212 85 L HN 0.785 nan 8.230 nan 0.000 0.451 86 E N 0.687 120.882 120.200 -0.009 0.000 2.290 86 E HA 0.055 4.407 4.350 0.003 0.000 0.197 86 E C -0.185 176.426 176.600 0.019 0.000 0.948 86 E CA 0.338 56.740 56.400 0.003 0.000 0.895 86 E CB 0.819 30.518 29.700 -0.001 0.000 0.865 86 E HN 0.445 nan 8.360 nan 0.000 0.486 87 K N -0.059 120.358 120.400 0.029 0.000 2.610 87 K HA 0.405 4.727 4.320 0.003 0.000 0.278 87 K C -2.022 174.534 176.600 -0.073 0.000 0.964 87 K CA -0.375 55.882 56.287 -0.050 0.000 0.859 87 K CB 1.354 33.841 32.500 -0.022 0.000 1.434 87 K HN 0.006 nan 8.250 nan 0.000 0.410 88 I N 3.828 124.244 120.570 -0.255 0.000 2.406 88 I HA 0.409 4.581 4.170 0.003 0.000 0.290 88 I C -1.052 174.886 176.117 -0.298 0.000 0.999 88 I CA -0.916 60.319 61.300 -0.108 0.000 1.124 88 I CB 1.235 39.218 38.000 -0.028 0.000 1.289 88 I HN 0.510 nan 8.210 nan 0.000 0.441 89 Y N 6.341 126.775 120.300 0.223 0.000 2.341 89 Y HA 0.612 5.164 4.550 0.003 0.000 0.338 89 Y C -0.089 176.058 175.900 0.412 0.000 0.965 89 Y CA -0.708 57.570 58.100 0.296 0.000 1.108 89 Y CB 1.563 40.178 38.460 0.258 0.000 1.180 89 Y HN 0.286 nan 8.280 nan 0.000 0.458 90 I N 2.833 123.686 120.570 0.471 0.000 2.569 90 I HA 0.209 4.381 4.170 0.003 0.000 0.296 90 I C -0.134 176.110 176.117 0.212 0.000 1.028 90 I CA -1.106 60.365 61.300 0.284 0.000 1.082 90 I CB 1.510 39.597 38.000 0.145 0.000 1.264 90 I HN 0.614 nan 8.210 nan 0.000 0.429 91 H N 7.837 126.640 119.070 -0.446 0.000 3.070 91 H HA 0.038 4.597 4.556 0.004 0.000 0.313 91 H C -1.620 173.600 175.328 -0.179 0.000 0.997 91 H CA -0.883 54.654 56.048 -0.851 0.000 1.438 91 H CB 1.392 30.519 29.762 -1.059 0.000 1.455 91 H HN 0.375 nan 8.280 nan 0.000 0.575 92 P HA -0.172 nan 4.420 nan 0.000 0.215 92 P C 0.591 178.013 177.300 0.204 0.000 1.157 92 P CA 1.400 64.578 63.100 0.131 0.000 0.874 92 P CB 0.205 31.953 31.700 0.080 0.000 0.790 93 R N -1.039 119.637 120.500 0.293 0.000 2.541 93 R HA 0.051 4.393 4.340 0.003 0.000 0.245 93 R C 0.382 176.756 176.300 0.123 0.000 1.154 93 R CA -0.493 55.709 56.100 0.170 0.000 1.179 93 R CB -0.983 29.393 30.300 0.126 0.000 1.189 93 R HN 0.234 nan 8.270 nan 0.000 0.526 94 Y N 1.904 122.239 120.300 0.058 0.000 2.650 94 Y HA 0.007 4.559 4.550 0.003 0.000 0.342 94 Y C -0.051 175.900 175.900 0.086 0.000 1.110 94 Y CA -1.069 57.054 58.100 0.038 0.000 1.438 94 Y CB -0.055 38.461 38.460 0.094 0.000 1.181 94 Y HN -0.071 nan 8.280 nan 0.000 0.526 95 N N 8.531 127.129 118.700 -0.171 0.000 2.868 95 N HA -0.004 4.738 4.740 0.003 0.000 0.252 95 N C -0.083 175.112 175.510 -0.525 0.000 1.130 95 N CA -0.372 52.440 53.050 -0.396 0.000 1.026 95 N CB -0.099 38.233 38.487 -0.260 0.000 1.335 95 N HN 0.852 nan 8.380 nan 0.000 0.516 96 W N 3.564 124.374 121.300 -0.817 0.000 2.888 96 W HA 0.126 4.788 4.660 0.004 0.000 0.412 96 W C 0.904 177.237 176.519 -0.311 0.000 0.916 96 W CA -0.631 56.358 57.345 -0.595 0.000 2.070 96 W CB -1.199 27.876 29.460 -0.641 0.000 0.838 96 W HN 0.522 nan 8.180 nan 0.000 0.717 97 E N 3.309 123.282 120.200 -0.378 0.000 2.365 97 E HA -0.380 3.972 4.350 0.003 0.000 0.252 97 E C 1.228 177.631 176.600 -0.328 0.000 1.017 97 E CA 3.166 59.386 56.400 -0.301 0.000 1.051 97 E CB -0.505 29.039 29.700 -0.260 0.000 0.978 97 E HN 0.363 nan 8.360 nan 0.000 0.523 98 N N 0.310 118.814 118.700 -0.327 0.000 2.275 98 N HA 0.050 4.792 4.740 0.003 0.000 0.236 98 N C -0.057 175.213 175.510 -0.399 0.000 1.154 98 N CA 0.005 52.790 53.050 -0.440 0.000 0.866 98 N CB 0.580 38.862 38.487 -0.342 0.000 1.093 98 N HN 0.354 nan 8.380 nan 0.000 0.515 99 L N 0.411 121.489 121.223 -0.241 0.000 3.678 99 L HA -0.220 4.122 4.340 0.003 0.000 0.425 99 L C -0.433 176.506 176.870 0.116 0.000 1.240 99 L CA 0.328 55.172 54.840 0.007 0.000 0.876 99 L CB -2.053 40.000 42.059 -0.010 0.000 1.766 99 L HN 0.360 nan 8.230 nan 0.000 0.917 100 D N 0.793 121.209 120.400 0.026 0.000 2.399 100 D HA 0.245 4.887 4.640 0.003 0.000 0.241 100 D C 0.889 177.240 176.300 0.084 0.000 1.133 100 D CA 0.170 54.193 54.000 0.037 0.000 0.890 100 D CB 0.419 41.194 40.800 -0.042 0.000 1.201 100 D HN 0.269 nan 8.370 nan 0.000 0.432 101 R N 1.005 121.496 120.500 -0.014 0.000 3.333 101 R HA -0.265 4.077 4.340 0.003 0.000 0.256 101 R C -0.489 175.775 176.300 -0.059 0.000 1.010 101 R CA 0.255 56.248 56.100 -0.179 0.000 0.680 101 R CB -1.954 28.046 30.300 -0.500 0.000 1.102 101 R HN 0.342 nan 8.270 nan 0.000 0.440 102 N N 1.597 120.328 118.700 0.052 0.000 2.605 102 N HA 0.307 5.049 4.740 0.003 0.000 0.258 102 N C -0.632 174.827 175.510 -0.085 0.000 1.156 102 N CA 0.036 53.082 53.050 -0.007 0.000 1.008 102 N CB 0.350 38.959 38.487 0.203 0.000 1.354 102 N HN 0.459 nan 8.380 nan 0.000 0.509 103 I N 1.049 121.503 120.570 -0.193 0.000 2.775 103 I HA 0.670 4.842 4.170 0.003 0.000 0.295 103 I C -1.768 174.317 176.117 -0.054 0.000 1.287 103 I CA -0.670 60.587 61.300 -0.071 0.000 1.029 103 I CB 1.706 39.708 38.000 0.004 0.000 1.282 103 I HN 0.412 nan 8.210 nan 0.000 0.426 104 A N 7.255 130.155 122.820 0.133 0.000 2.549 104 A HA 0.809 5.131 4.320 0.003 0.000 0.297 104 A C -2.059 175.758 177.584 0.387 0.000 1.061 104 A CA -0.516 51.690 52.037 0.280 0.000 0.690 104 A CB 1.767 20.840 19.000 0.121 0.000 1.287 104 A HN 0.639 nan 8.150 nan 0.000 0.402 105 L N 1.609 123.135 121.223 0.505 0.000 2.334 105 L HA 0.694 5.036 4.340 0.003 0.000 0.276 105 L C -0.502 176.663 176.870 0.492 0.000 1.014 105 L CA -0.317 54.785 54.840 0.436 0.000 0.815 105 L CB 1.905 44.127 42.059 0.273 0.000 1.268 105 L HN 0.759 nan 8.230 nan 0.000 0.428 106 M N 3.935 123.785 119.600 0.416 0.000 2.151 106 M HA 0.360 4.842 4.480 0.003 0.000 0.290 106 M C -0.820 175.560 176.300 0.133 0.000 0.965 106 M CA -0.470 55.002 55.300 0.286 0.000 0.930 106 M CB 2.217 34.924 32.600 0.178 0.000 1.560 106 M HN 0.363 nan 8.290 nan 0.000 0.438 107 K N 4.184 124.564 120.400 -0.033 0.000 2.201 107 K HA 0.595 4.917 4.320 0.003 0.000 0.278 107 K C -1.049 175.414 176.600 -0.228 0.000 1.027 107 K CA -0.450 55.539 56.287 -0.496 0.000 0.909 107 K CB 0.959 32.974 32.500 -0.808 0.000 1.062 107 K HN 0.721 nan 8.250 nan 0.000 0.465 108 L N 4.428 125.510 121.223 -0.234 0.000 2.436 108 L HA 0.154 4.496 4.340 0.003 0.000 0.265 108 L C 1.559 178.369 176.870 -0.101 0.000 1.168 108 L CA -0.333 54.441 54.840 -0.110 0.000 0.815 108 L CB 0.707 42.721 42.059 -0.075 0.000 1.109 108 L HN 0.758 nan 8.230 nan 0.000 0.462 109 K N 0.900 121.268 120.400 -0.053 0.000 2.026 109 K HA -0.040 4.282 4.320 0.003 0.000 0.208 109 K C 0.018 176.593 176.600 -0.042 0.000 1.048 109 K CA 1.443 57.707 56.287 -0.039 0.000 0.929 109 K CB 0.113 32.598 32.500 -0.024 0.000 0.713 109 K HN 0.467 nan 8.250 nan 0.000 0.439 110 K N 1.326 121.702 120.400 -0.040 0.000 2.345 110 K HA 0.276 4.598 4.320 0.003 0.000 0.255 110 K C -2.590 173.981 176.600 -0.048 0.000 0.934 110 K CA -2.113 54.151 56.287 -0.039 0.000 0.801 110 K CB 1.818 34.301 32.500 -0.029 0.000 1.137 110 K HN -0.034 nan 8.250 nan 0.000 0.424 111 P HA -0.066 nan 4.420 nan 0.000 0.268 111 P C -0.442 176.814 177.300 -0.074 0.000 1.208 111 P CA -0.311 62.745 63.100 -0.073 0.000 0.777 111 P CB 0.821 32.471 31.700 -0.084 0.000 0.875 112 V N 1.668 121.539 119.914 -0.071 0.000 2.612 112 V HA 0.578 4.700 4.120 0.003 0.000 0.301 112 V C -0.064 175.932 176.094 -0.163 0.000 1.046 112 V CA -0.742 61.529 62.300 -0.047 0.000 0.946 112 V CB 1.282 33.139 31.823 0.056 0.000 1.003 112 V HN 0.811 nan 8.190 nan 0.000 0.459 113 A N 5.704 128.467 122.820 -0.095 0.000 2.328 113 A HA 0.680 5.002 4.320 0.003 0.000 0.284 113 A C -0.509 177.099 177.584 0.039 0.000 1.160 113 A CA -0.323 51.633 52.037 -0.134 0.000 0.818 113 A CB -0.001 18.972 19.000 -0.045 0.000 1.087 113 A HN 0.657 nan 8.150 nan 0.000 0.504 114 F N 1.450 121.432 119.950 0.052 0.000 2.403 114 F HA 0.582 5.111 4.527 0.003 0.000 0.320 114 F C 1.320 177.156 175.800 0.061 0.000 1.176 114 F CA 0.044 58.090 58.000 0.076 0.000 1.206 114 F CB 0.970 40.032 39.000 0.105 0.000 1.235 114 F HN 0.830 nan 8.300 nan 0.000 0.565 115 S N -0.969 114.890 115.700 0.266 0.000 2.761 115 S HA 0.247 4.719 4.470 0.003 0.000 0.290 115 S C -0.084 174.469 174.600 -0.078 0.000 1.222 115 S CA -0.681 57.562 58.200 0.072 0.000 0.954 115 S CB 0.782 64.012 63.200 0.050 0.000 1.281 115 S HN 0.289 nan 8.310 nan 0.000 0.527 116 D N 0.043 120.245 120.400 -0.329 0.000 2.264 116 D HA 0.132 4.774 4.640 0.003 0.000 0.208 116 D C 0.734 176.678 176.300 -0.593 0.000 0.966 116 D CA 1.376 55.039 54.000 -0.562 0.000 0.864 116 D CB -0.263 40.009 40.800 -0.879 0.000 0.933 116 D HN 0.541 nan 8.370 nan 0.000 0.499 117 Y N -0.683 119.604 120.300 -0.021 0.000 2.444 117 Y HA 0.388 4.940 4.550 0.003 0.000 0.249 117 Y C 0.529 176.424 175.900 -0.010 0.000 1.134 117 Y CA -0.328 57.748 58.100 -0.040 0.000 1.261 117 Y CB 0.678 39.122 38.460 -0.027 0.000 1.143 117 Y HN -0.186 nan 8.280 nan 0.000 0.523 118 I N 0.415 121.068 120.570 0.138 0.000 2.468 118 I HA 0.345 4.517 4.170 0.003 0.000 0.284 118 I C -1.286 174.922 176.117 0.152 0.000 1.038 118 I CA -0.525 60.876 61.300 0.169 0.000 1.083 118 I CB 1.567 39.713 38.000 0.244 0.000 1.223 118 I HN 0.007 nan 8.210 nan 0.000 0.443 119 H N 7.198 126.220 119.070 -0.079 0.000 3.087 119 H HA 0.400 4.958 4.556 0.003 0.000 0.348 119 H C -2.901 172.392 175.328 -0.057 0.000 1.092 119 H CA -1.124 54.768 56.048 -0.259 0.000 1.285 119 H CB 3.056 32.727 29.762 -0.151 0.000 1.875 119 H HN 0.207 nan 8.280 nan 0.000 0.512 120 P HA 0.072 nan 4.420 nan 0.000 0.275 120 P C -0.407 176.870 177.300 -0.039 0.000 1.228 120 P CA -0.181 62.809 63.100 -0.183 0.000 0.786 120 P CB 1.754 33.263 31.700 -0.318 0.000 0.927 121 V N 3.536 123.380 119.914 -0.117 0.000 3.036 121 V HA 0.230 4.352 4.120 0.003 0.000 0.308 121 V C -0.078 175.794 176.094 -0.370 0.000 1.070 121 V CA -0.373 61.575 62.300 -0.585 0.000 1.056 121 V CB 1.234 32.391 31.823 -1.110 0.000 1.084 121 V HN 0.692 nan 8.190 nan 0.000 0.471 122 C N 4.887 123.911 119.300 -0.460 0.000 2.405 122 C HA 0.522 4.984 4.460 0.003 0.000 0.365 122 C C 0.113 175.006 174.990 -0.163 0.000 1.233 122 C CA -0.836 57.949 59.018 -0.388 0.000 2.230 122 C CB 0.114 27.326 27.740 -0.879 0.000 2.443 122 C HN 0.715 nan 8.230 nan 0.000 0.556 123 L N 5.007 126.240 121.223 0.016 0.000 2.309 123 L HA 0.437 4.779 4.340 0.003 0.000 0.282 123 L C -1.834 175.237 176.870 0.336 0.000 1.036 123 L CA -1.358 53.577 54.840 0.158 0.000 0.806 123 L CB 1.310 43.438 42.059 0.115 0.000 1.220 123 L HN 0.473 nan 8.230 nan 0.000 0.429 124 P HA 0.109 nan 4.420 nan 0.000 0.275 124 P C -1.473 175.958 177.300 0.218 0.000 1.228 124 P CA -0.421 62.818 63.100 0.231 0.000 0.786 124 P CB 1.047 32.772 31.700 0.042 0.000 0.927 125 D N 1.113 121.541 120.400 0.047 0.000 2.478 125 D HA 0.164 4.806 4.640 0.003 0.000 0.263 125 D C 1.409 177.587 176.300 -0.203 0.000 1.153 125 D CA -0.822 53.238 54.000 0.101 0.000 1.038 125 D CB 0.617 41.450 40.800 0.055 0.000 1.120 125 D HN 0.313 nan 8.370 nan 0.000 0.564 126 R N -0.322 120.136 120.500 -0.069 0.000 2.094 126 R HA -0.272 4.070 4.340 0.003 0.000 0.239 126 R C 1.748 177.805 176.300 -0.404 0.000 1.137 126 R CA 2.098 57.989 56.100 -0.348 0.000 0.943 126 R CB -0.307 30.029 30.300 0.060 0.000 0.850 126 R HN 0.565 nan 8.270 nan 0.000 0.433 127 E N 0.601 120.667 120.200 -0.223 0.000 2.038 127 E HA -0.091 4.261 4.350 0.003 0.000 0.195 127 E C -0.126 176.312 176.600 -0.269 0.000 1.000 127 E CA 1.611 57.890 56.400 -0.202 0.000 0.803 127 E CB -0.460 29.160 29.700 -0.133 0.000 0.750 127 E HN 0.259 nan 8.360 nan 0.000 0.448 128 T N 1.832 116.188 114.554 -0.330 0.000 2.831 128 T HA 0.159 4.511 4.350 0.003 0.000 0.291 128 T C 0.796 175.258 174.700 -0.396 0.000 0.981 128 T CA 0.993 62.841 62.100 -0.420 0.000 1.174 128 T CB 0.084 68.538 68.868 -0.689 0.000 0.929 128 T HN 0.379 nan 8.240 nan 0.000 0.532 129 L N 0.966 122.133 121.223 -0.093 0.000 2.208 129 L HA -0.120 4.222 4.340 0.003 0.000 0.478 129 L C 0.660 177.545 176.870 0.025 0.000 0.724 129 L CA 0.115 54.929 54.840 -0.043 0.000 2.975 129 L CB -1.030 40.925 42.059 -0.172 0.000 0.837 129 L HN 0.437 nan 8.230 nan 0.000 0.703 130 L N 2.966 124.111 121.223 -0.131 0.000 2.437 130 L HA 0.258 4.600 4.340 0.003 0.000 0.243 130 L C 0.383 177.121 176.870 -0.221 0.000 1.346 130 L CA 1.048 55.729 54.840 -0.266 0.000 1.233 130 L CB -0.219 41.599 42.059 -0.402 0.000 1.436 130 L HN 0.092 nan 8.230 nan 0.000 0.416 131 Q N 1.533 121.227 119.800 -0.176 0.000 2.365 131 Q HA 0.580 4.922 4.340 0.003 0.000 0.269 131 Q C -0.221 175.513 176.000 -0.444 0.000 1.061 131 Q CA -0.648 54.939 55.803 -0.359 0.000 0.816 131 Q CB 1.992 30.379 28.738 -0.585 0.000 1.325 131 Q HN 0.427 nan 8.270 nan 0.000 0.446 132 A N 0.366 122.967 122.820 -0.365 0.000 2.511 132 A HA 0.469 4.791 4.320 0.003 0.000 0.242 132 A C 1.157 178.531 177.584 -0.350 0.000 1.069 132 A CA 1.169 53.029 52.037 -0.296 0.000 0.763 132 A CB -0.366 18.500 19.000 -0.223 0.000 1.001 132 A HN 1.022 nan 8.150 nan 0.000 0.498 133 G N 0.586 109.249 108.800 -0.227 0.000 2.284 133 G HA2 -0.196 3.766 3.960 0.003 0.000 0.216 133 G HA3 -0.196 3.766 3.960 0.003 0.000 0.216 133 G C 0.050 174.945 174.900 -0.009 0.000 1.009 133 G CA 0.204 45.214 45.100 -0.150 0.000 0.625 133 G HN 0.729 nan 8.290 nan 0.000 0.501 134 Y N 1.574 121.829 120.300 -0.075 0.000 2.304 134 Y HA 0.644 5.196 4.550 0.004 0.000 0.327 134 Y C 1.026 176.895 175.900 -0.051 0.000 1.209 134 Y CA -0.968 57.092 58.100 -0.067 0.000 1.299 134 Y CB 0.704 39.111 38.460 -0.088 0.000 1.249 134 Y HN 0.068 nan 8.280 nan 0.000 0.519 135 K N 1.071 121.545 120.400 0.122 0.000 2.138 135 K HA 0.660 4.982 4.320 0.003 0.000 0.263 135 K C 0.182 176.775 176.600 -0.011 0.000 0.965 135 K CA -0.601 55.710 56.287 0.041 0.000 0.868 135 K CB 1.651 34.160 32.500 0.015 0.000 1.083 135 K HN 0.883 nan 8.250 nan 0.000 0.443 136 G N 1.147 109.879 108.800 -0.113 0.000 2.735 136 G HA2 0.530 4.492 3.960 0.003 0.000 0.301 136 G HA3 0.530 4.492 3.960 0.003 0.000 0.301 136 G C -1.315 173.214 174.900 -0.618 0.000 1.279 136 G CA -0.617 44.164 45.100 -0.532 0.000 1.019 136 G HN 0.519 nan 8.290 nan 0.000 0.497 137 R N -0.628 119.476 120.500 -0.661 0.000 2.561 137 R HA 0.610 4.952 4.340 0.003 0.000 0.297 137 R C -1.631 174.474 176.300 -0.326 0.000 0.969 137 R CA -0.439 55.465 56.100 -0.328 0.000 0.879 137 R CB 2.100 32.375 30.300 -0.042 0.000 1.178 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.187 123.014 119.914 -0.146 0.000 2.555 138 V HA 0.538 4.660 4.120 0.003 0.000 0.302 138 V C -0.195 175.902 176.094 0.005 0.000 1.038 138 V CA -0.635 61.679 62.300 0.023 0.000 0.887 138 V CB 1.856 33.795 31.823 0.193 0.000 0.991 138 V HN 1.003 nan 8.190 nan 0.000 0.434 139 T N 0.466 115.021 114.554 0.002 0.000 2.906 139 T HA 0.971 5.323 4.350 0.003 0.000 0.295 139 T C -0.191 174.428 174.700 -0.134 0.000 1.061 139 T CA -0.335 61.701 62.100 -0.106 0.000 1.000 139 T CB 2.184 70.949 68.868 -0.172 0.000 1.103 139 T HN 1.478 nan 8.240 nan 0.000 0.486 140 G N -0.380 108.249 108.800 -0.286 0.000 2.316 140 G HA2 0.387 4.349 3.960 0.003 0.000 0.296 140 G HA3 0.387 4.349 3.960 0.003 0.000 0.296 140 G C -1.221 173.496 174.900 -0.304 0.000 1.399 140 G CA -0.855 44.092 45.100 -0.256 0.000 0.833 140 G HN 0.680 nan 8.290 nan 0.000 0.565 141 W N 1.157 122.472 121.300 0.025 0.000 3.102 141 W HA 0.365 5.027 4.660 0.003 0.000 0.401 141 W C 1.202 177.728 176.519 0.011 0.000 1.070 141 W CA -0.153 57.197 57.345 0.008 0.000 1.921 141 W CB 0.756 30.220 29.460 0.007 0.000 1.118 141 W HN 0.848 nan 8.180 nan 0.000 0.647 142 G N 1.609 110.519 108.800 0.182 0.000 2.647 142 G HA2 -0.075 3.887 3.960 0.003 0.000 0.271 142 G HA3 -0.075 3.887 3.960 0.003 0.000 0.271 142 G C 0.409 175.367 174.900 0.096 0.000 1.300 142 G CA -0.363 44.814 45.100 0.128 0.000 0.997 142 G HN -0.056 nan 8.290 nan 0.000 0.533 143 N N -0.576 118.168 118.700 0.074 0.000 2.479 143 N HA 0.049 4.791 4.740 0.003 0.000 0.257 143 N C 1.438 176.979 175.510 0.051 0.000 1.232 143 N CA -0.200 52.885 53.050 0.058 0.000 0.920 143 N CB 1.429 39.945 38.487 0.048 0.000 1.105 143 N HN 0.317 nan 8.380 nan 0.000 0.444 144 L N 0.292 121.541 121.223 0.043 0.000 2.341 144 L HA 0.079 4.421 4.340 0.003 0.000 0.214 144 L C 0.633 177.523 176.870 0.034 0.000 1.115 144 L CA 0.995 55.856 54.840 0.036 0.000 0.820 144 L CB -0.050 42.028 42.059 0.031 0.000 0.944 144 L HN 0.339 nan 8.230 nan 0.000 0.452 145 K N -0.853 119.567 120.400 0.033 0.000 2.480 145 K HA 0.168 4.490 4.320 0.003 0.000 0.258 145 K C 0.240 176.859 176.600 0.031 0.000 0.990 145 K CA -0.549 55.756 56.287 0.030 0.000 0.857 145 K CB 2.365 34.880 32.500 0.025 0.000 1.384 145 K HN -0.241 nan 8.250 nan 0.000 0.446 146 E N 0.435 120.653 120.200 0.029 0.000 2.106 146 E HA -0.101 4.251 4.350 0.003 0.000 0.192 146 E C 0.351 176.967 176.600 0.026 0.000 0.984 146 E CA 1.218 57.636 56.400 0.030 0.000 0.806 146 E CB 0.448 30.165 29.700 0.028 0.000 0.750 146 E HN 0.474 nan 8.360 nan 0.000 0.458 150 G N 1.222 110.036 108.800 0.024 0.000 2.211 150 G HA2 -0.191 3.771 3.960 0.003 0.000 0.201 150 G HA3 -0.191 3.771 3.960 0.003 0.000 0.201 150 G C -0.336 174.585 174.900 0.035 0.000 0.997 150 G CA 0.292 45.408 45.100 0.027 0.000 0.652 150 G HN 0.178 nan 8.290 nan 0.000 0.500 151 Q N 1.374 121.196 119.800 0.037 0.000 2.342 151 Q HA 0.673 5.015 4.340 0.003 0.000 0.267 151 Q C -2.385 173.648 176.000 0.055 0.000 1.038 151 Q CA -2.083 53.751 55.803 0.051 0.000 0.832 151 Q CB 2.795 31.561 28.738 0.046 0.000 1.323 151 Q HN 0.265 nan 8.270 nan 0.000 0.448 152 P HA 0.146 nan 4.420 nan 0.000 0.278 152 P C -0.495 176.856 177.300 0.085 0.000 1.258 152 P CA -0.301 62.841 63.100 0.068 0.000 0.811 152 P CB 1.493 33.231 31.700 0.063 0.000 1.063 153 S N -0.432 115.300 115.700 0.054 0.000 2.535 153 S HA 0.236 4.707 4.470 0.003 0.000 0.214 153 S C 0.516 175.135 174.600 0.032 0.000 0.980 153 S CA -0.082 58.146 58.200 0.045 0.000 0.907 153 S CB -0.111 63.104 63.200 0.025 0.000 0.790 153 S HN 0.284 nan 8.310 nan 0.000 0.510 154 V N 1.495 121.415 119.914 0.012 0.000 3.012 154 V HA 0.439 4.561 4.120 0.003 0.000 0.307 154 V C -0.822 175.187 176.094 -0.141 0.000 1.166 154 V CA -1.196 61.021 62.300 -0.138 0.000 0.974 154 V CB 2.122 33.777 31.823 -0.280 0.000 1.040 154 V HN 0.452 nan 8.190 nan 0.000 0.428 155 L N 4.507 125.548 121.223 -0.303 0.000 2.578 155 L HA 0.143 4.485 4.340 0.003 0.000 0.279 155 L C 0.127 176.776 176.870 -0.368 0.000 1.227 155 L CA 1.070 55.530 54.840 -0.634 0.000 0.900 155 L CB 0.218 41.880 42.059 -0.662 0.000 1.144 155 L HN 0.632 nan 8.230 nan 0.000 0.496 156 Q N 3.973 123.563 119.800 -0.350 0.000 2.226 156 Q HA 0.601 4.943 4.340 0.003 0.000 0.256 156 Q C -1.023 174.878 176.000 -0.166 0.000 0.962 156 Q CA -0.506 55.189 55.803 -0.181 0.000 0.887 156 Q CB 2.309 30.984 28.738 -0.105 0.000 1.282 156 Q HN 0.590 nan 8.270 nan 0.000 0.449 157 V N 1.351 121.208 119.914 -0.095 0.000 2.888 157 V HA 0.767 4.889 4.120 0.003 0.000 0.309 157 V C -1.567 174.514 176.094 -0.021 0.000 1.114 157 V CA -0.648 61.609 62.300 -0.072 0.000 0.940 157 V CB 2.337 34.109 31.823 -0.084 0.000 1.021 157 V HN 0.537 nan 8.190 nan 0.000 0.426 158 V N 5.914 125.826 119.914 -0.003 0.000 2.969 158 V HA 0.657 4.779 4.120 0.003 0.000 0.304 158 V C -1.385 174.725 176.094 0.026 0.000 1.192 158 V CA -0.685 61.637 62.300 0.036 0.000 0.962 158 V CB 2.730 34.594 31.823 0.069 0.000 1.045 158 V HN 0.984 nan 8.190 nan 0.000 0.428 159 N N 5.606 124.340 118.700 0.056 0.000 2.421 159 N HA 0.712 5.454 4.740 0.003 0.000 0.285 159 N C -1.171 174.353 175.510 0.024 0.000 1.027 159 N CA -0.165 52.898 53.050 0.022 0.000 0.918 159 N CB 1.841 40.362 38.487 0.056 0.000 1.152 159 N HN 0.591 nan 8.380 nan 0.000 0.485 160 L N 2.542 123.721 121.223 -0.073 0.000 2.388 160 L HA 0.592 4.934 4.340 0.003 0.000 0.264 160 L C -2.397 174.389 176.870 -0.139 0.000 0.998 160 L CA -1.915 52.819 54.840 -0.176 0.000 0.817 160 L CB 3.073 45.120 42.059 -0.020 0.000 1.338 160 L HN 0.267 nan 8.230 nan 0.000 0.414 161 P HA 0.304 nan 4.420 nan 0.000 0.288 161 P C -0.539 176.709 177.300 -0.086 0.000 1.267 161 P CA -0.344 62.666 63.100 -0.149 0.000 0.815 161 P CB 1.334 32.904 31.700 -0.216 0.000 0.989 162 I N 2.148 122.692 120.570 -0.044 0.000 2.754 162 I HA 0.090 4.262 4.170 0.003 0.000 0.285 162 I C 0.692 176.702 176.117 -0.178 0.000 1.166 162 I CA -0.140 61.088 61.300 -0.119 0.000 1.417 162 I CB 0.545 38.427 38.000 -0.196 0.000 1.382 162 I HN 0.072 nan 8.210 nan 0.000 0.588 163 V N 4.641 124.420 119.914 -0.224 0.000 2.667 163 V HA 0.201 4.322 4.120 0.003 0.000 0.308 163 V C -0.193 175.753 176.094 -0.247 0.000 1.048 163 V CA -0.900 61.221 62.300 -0.299 0.000 0.928 163 V CB 1.799 33.289 31.823 -0.556 0.000 1.004 163 V HN 0.640 nan 8.190 nan 0.000 0.444 164 E N 1.828 121.897 120.200 -0.219 0.000 2.452 164 E HA 0.025 4.377 4.350 0.003 0.000 0.261 164 E C 1.085 177.606 176.600 -0.132 0.000 0.987 164 E CA 0.262 56.570 56.400 -0.154 0.000 0.926 164 E CB 0.247 29.874 29.700 -0.122 0.000 0.934 164 E HN 0.514 nan 8.360 nan 0.000 0.452 165 R N 4.373 124.828 120.500 -0.074 0.000 2.105 165 R HA -0.123 4.219 4.340 0.003 0.000 0.239 165 R C -0.896 175.404 176.300 -0.000 0.000 1.135 165 R CA 1.393 57.482 56.100 -0.018 0.000 0.967 165 R CB -0.761 29.550 30.300 0.019 0.000 0.861 165 R HN 0.441 nan 8.270 nan 0.000 0.442 166 P HA -0.126 nan 4.420 nan 0.000 0.215 166 P C 1.299 178.604 177.300 0.008 0.000 1.157 166 P CA 1.102 64.206 63.100 0.006 0.000 0.868 166 P CB 0.053 31.750 31.700 -0.005 0.000 0.788 167 V N -0.661 119.231 119.914 -0.037 0.000 2.343 167 V HA -0.273 3.849 4.120 0.003 0.000 0.247 167 V C 2.508 178.583 176.094 -0.033 0.000 1.051 167 V CA 1.914 64.186 62.300 -0.047 0.000 1.036 167 V CB -1.496 30.242 31.823 -0.142 0.000 0.654 167 V HN 0.208 nan 8.190 nan 0.000 0.451 168 c N -0.298 118.248 118.600 -0.089 0.000 2.413 168 c HA -0.189 4.383 4.570 0.003 0.000 0.276 168 c C 2.778 177.013 174.090 0.242 0.000 1.248 168 c CA 1.435 57.768 56.329 0.008 0.000 1.742 168 c CB -0.939 41.547 42.510 -0.040 0.000 2.017 168 c HN 0.593 nan 8.230 nan 0.000 0.481 169 K N 0.805 121.308 120.400 0.172 0.000 2.032 169 K HA -0.185 4.137 4.320 0.003 0.000 0.209 169 K C 1.507 178.201 176.600 0.158 0.000 1.048 169 K CA 1.880 58.270 56.287 0.172 0.000 0.927 169 K CB -0.209 32.356 32.500 0.109 0.000 0.712 169 K HN 0.464 nan 8.250 nan 0.000 0.441 170 D N -0.105 120.373 120.400 0.131 0.000 2.224 170 D HA -0.101 4.541 4.640 0.003 0.000 0.205 170 D C 1.902 178.298 176.300 0.160 0.000 0.965 170 D CA 1.300 55.373 54.000 0.121 0.000 0.852 170 D CB -0.029 40.827 40.800 0.094 0.000 0.947 170 D HN 0.331 nan 8.370 nan 0.000 0.494 171 S N -0.784 115.054 115.700 0.230 0.000 2.469 171 S HA -0.067 4.405 4.470 0.003 0.000 0.238 171 S C 1.041 175.793 174.600 0.253 0.000 0.998 171 S CA 0.619 58.987 58.200 0.279 0.000 0.957 171 S CB 0.032 63.516 63.200 0.474 0.000 0.764 171 S HN 0.131 nan 8.310 nan 0.000 0.514 172 T N -0.110 114.595 114.554 0.251 0.000 2.900 172 T HA 0.504 4.856 4.350 0.003 0.000 0.303 172 T C -0.179 174.598 174.700 0.129 0.000 1.142 172 T CA -0.929 61.297 62.100 0.211 0.000 1.007 172 T CB 1.590 70.638 68.868 0.300 0.000 1.156 172 T HN 0.199 nan 8.240 nan 0.000 0.490 173 R N 2.286 122.830 120.500 0.073 0.000 2.334 173 R HA 0.385 4.727 4.340 0.003 0.000 0.220 173 R C 0.444 176.734 176.300 -0.017 0.000 0.917 173 R CA 0.009 56.126 56.100 0.027 0.000 1.073 173 R CB -0.007 30.299 30.300 0.011 0.000 1.056 173 R HN 0.506 nan 8.270 nan 0.000 0.506 174 I N 0.939 121.490 120.570 -0.031 0.000 2.612 174 I HA 0.147 4.319 4.170 0.003 0.000 0.295 174 I C 0.624 176.697 176.117 -0.074 0.000 1.011 174 I CA -0.796 60.425 61.300 -0.133 0.000 1.326 174 I CB 1.019 38.821 38.000 -0.330 0.000 1.427 174 I HN -0.052 nan 8.210 nan 0.000 0.537 175 R N 5.741 126.176 120.500 -0.107 0.000 2.347 175 R HA 0.362 4.704 4.340 0.003 0.000 0.304 175 R C -0.592 175.702 176.300 -0.011 0.000 1.072 175 R CA -0.368 55.703 56.100 -0.048 0.000 0.980 175 R CB 0.444 30.704 30.300 -0.067 0.000 0.986 175 R HN 0.553 nan 8.270 nan 0.000 0.448 176 I N 1.984 122.592 120.570 0.065 0.000 2.328 176 I HA 0.351 4.523 4.170 0.003 0.000 0.287 176 I C 0.224 176.412 176.117 0.119 0.000 1.012 176 I CA -0.788 60.596 61.300 0.140 0.000 1.195 176 I CB 1.615 39.763 38.000 0.247 0.000 1.350 176 I HN 0.538 nan 8.210 nan 0.000 0.464 177 T N 0.522 115.141 114.554 0.109 0.000 2.788 177 T HA 0.202 4.554 4.350 0.003 0.000 0.280 177 T C 0.664 175.432 174.700 0.114 0.000 0.984 177 T CA -0.465 61.684 62.100 0.081 0.000 0.972 177 T CB 1.245 70.141 68.868 0.046 0.000 1.039 177 T HN 0.591 nan 8.240 nan 0.000 0.530 178 D N 0.583 121.030 120.400 0.079 0.000 2.363 178 D HA -0.033 4.609 4.640 0.003 0.000 0.220 178 D C 1.017 177.375 176.300 0.097 0.000 0.994 178 D CA 0.703 54.756 54.000 0.088 0.000 0.890 178 D CB -0.259 40.565 40.800 0.040 0.000 0.906 178 D HN 0.785 nan 8.370 nan 0.000 0.530 179 N N 0.400 119.157 118.700 0.096 0.000 2.378 179 N HA 0.063 4.805 4.740 0.003 0.000 0.243 179 N C 0.020 175.672 175.510 0.237 0.000 1.137 179 N CA -0.155 52.966 53.050 0.118 0.000 0.862 179 N CB -0.204 38.298 38.487 0.025 0.000 1.116 179 N HN 0.092 nan 8.380 nan 0.000 0.499 180 M N -1.850 117.927 119.600 0.295 0.000 2.465 180 M HA 0.610 5.092 4.480 0.003 0.000 0.284 180 M C -1.825 174.672 176.300 0.328 0.000 1.212 180 M CA -1.229 54.234 55.300 0.272 0.000 0.910 180 M CB 1.762 34.523 32.600 0.268 0.000 1.725 180 M HN -0.031 nan 8.290 nan 0.000 0.477 181 F N 0.349 120.371 119.950 0.120 0.000 2.643 181 F HA 0.951 5.480 4.527 0.003 0.000 0.314 181 F C -0.933 174.746 175.800 -0.201 0.000 1.096 181 F CA -1.156 56.817 58.000 -0.045 0.000 0.953 181 F CB 0.961 39.863 39.000 -0.163 0.000 1.345 181 F HN 1.079 nan 8.300 nan 0.000 0.468 182 c N 1.682 120.140 118.600 -0.237 0.000 2.595 182 c HA 1.029 5.601 4.570 0.003 0.000 0.338 182 c C -0.433 173.504 174.090 -0.256 0.000 1.219 182 c CA -0.044 55.930 56.329 -0.591 0.000 1.811 182 c CB 0.758 42.513 42.510 -1.259 0.000 2.313 182 c HN 1.537 nan 8.230 nan 0.000 0.499 183 A N 1.111 123.827 122.820 -0.173 0.000 2.520 183 A HA 0.724 5.046 4.320 0.003 0.000 0.298 183 A C -1.532 176.109 177.584 0.096 0.000 1.051 183 A CA -0.456 51.543 52.037 -0.063 0.000 0.690 183 A CB 0.613 19.559 19.000 -0.090 0.000 1.281 183 A HN 0.892 nan 8.150 nan 0.000 0.402 184 Y N 1.229 121.648 120.300 0.198 0.000 2.336 184 Y HA 0.239 4.791 4.550 0.003 0.000 0.331 184 Y C 1.562 177.597 175.900 0.224 0.000 1.211 184 Y CA 0.287 58.487 58.100 0.167 0.000 1.346 184 Y CB 1.067 39.583 38.460 0.094 0.000 1.271 184 Y HN 0.751 nan 8.280 nan 0.000 0.538 185 K N 1.234 121.866 120.400 0.387 0.000 2.432 185 K HA -0.038 4.284 4.320 0.003 0.000 0.196 185 K C 0.462 177.167 176.600 0.174 0.000 1.038 185 K CA 0.166 56.640 56.287 0.312 0.000 0.986 185 K CB 0.062 32.707 32.500 0.242 0.000 0.782 185 K HN 0.572 nan 8.250 nan 0.000 0.485 186 K N 1.123 121.290 120.400 -0.388 0.000 2.328 186 K HA -0.261 4.061 4.320 0.003 0.000 0.237 186 K C -0.119 176.245 176.600 -0.393 0.000 1.157 186 K CA 1.263 57.225 56.287 -0.541 0.000 1.138 186 K CB 0.183 32.083 32.500 -1.000 0.000 0.646 186 K HN 0.192 nan 8.250 nan 0.000 0.399 187 R N -0.808 119.608 120.500 -0.140 0.000 3.045 187 R HA 0.757 5.099 4.340 0.003 0.000 0.245 187 R C -0.282 176.155 176.300 0.229 0.000 1.333 187 R CA -0.658 55.504 56.100 0.103 0.000 1.036 187 R CB 1.761 32.089 30.300 0.046 0.000 1.340 187 R HN 0.838 nan 8.270 nan 0.000 0.488 188 G N 0.483 109.397 108.800 0.190 0.000 2.316 188 G HA2 0.299 4.261 3.960 0.003 0.000 0.468 188 G HA3 0.299 4.261 3.960 0.003 0.000 0.468 188 G C -2.036 172.957 174.900 0.155 0.000 1.523 188 G CA -0.526 44.679 45.100 0.174 0.000 0.972 188 G HN 0.607 nan 8.290 nan 0.000 0.667 189 D N -0.994 119.482 120.400 0.127 0.000 2.807 189 D HA 0.702 5.344 4.640 0.003 0.000 0.279 189 D C 0.144 176.513 176.300 0.115 0.000 1.247 189 D CA 0.692 54.768 54.000 0.127 0.000 0.749 189 D CB 1.212 42.066 40.800 0.090 0.000 1.264 189 D HN 1.333 nan 8.370 nan 0.000 0.421 190 A N 0.109 123.002 122.820 0.122 0.000 2.271 190 A HA 0.764 5.086 4.320 0.003 0.000 0.288 190 A C -0.084 177.539 177.584 0.066 0.000 1.094 190 A CA -0.179 51.917 52.037 0.098 0.000 0.828 190 A CB 0.861 19.914 19.000 0.089 0.000 1.091 190 A HN 0.684 nan 8.150 nan 0.000 0.493 191 c N -0.830 117.810 118.600 0.067 0.000 3.336 191 c HA 0.592 5.164 4.570 0.003 0.000 0.339 191 c C -0.823 173.313 174.090 0.076 0.000 1.468 191 c CA -0.554 55.814 56.329 0.064 0.000 1.287 191 c CB 0.926 43.471 42.510 0.059 0.000 1.682 191 c HN 0.992 nan 8.230 nan 0.000 0.451 192 E N 0.695 120.939 120.200 0.073 0.000 2.652 192 E HA 0.384 4.736 4.350 0.003 0.000 0.255 192 E C 0.945 177.597 176.600 0.087 0.000 0.952 192 E CA 2.014 58.463 56.400 0.082 0.000 0.947 192 E CB -0.105 29.633 29.700 0.063 0.000 0.912 192 E HN 1.292 nan 8.360 nan 0.000 0.489 193 G N 3.303 112.164 108.800 0.103 0.000 2.238 193 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 193 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 193 G C 0.684 175.667 174.900 0.138 0.000 0.996 193 G CA 0.139 45.303 45.100 0.107 0.000 0.632 193 G HN 0.545 nan 8.290 nan 0.000 0.503 194 D N 0.985 121.461 120.400 0.127 0.000 2.366 194 D HA 0.200 4.841 4.640 0.003 0.000 0.205 194 D C 1.355 177.729 176.300 0.123 0.000 1.022 194 D CA 0.709 54.785 54.000 0.127 0.000 0.868 194 D CB 0.159 41.020 40.800 0.102 0.000 0.953 194 D HN 0.369 nan 8.370 nan 0.000 0.514 195 S N -0.214 115.563 115.700 0.128 0.000 2.571 195 S HA 0.242 4.714 4.470 0.003 0.000 0.298 195 S C 1.634 176.263 174.600 0.048 0.000 1.280 195 S CA 0.876 59.147 58.200 0.118 0.000 1.052 195 S CB 0.765 64.108 63.200 0.239 0.000 0.799 195 S HN 0.486 nan 8.310 nan 0.000 0.501 196 G N 1.801 110.610 108.800 0.015 0.000 2.267 196 G HA2 -0.215 3.747 3.960 0.003 0.000 0.257 196 G HA3 -0.215 3.747 3.960 0.003 0.000 0.257 196 G C 0.491 175.463 174.900 0.120 0.000 0.998 196 G CA 0.120 45.240 45.100 0.034 0.000 0.620 196 G HN 1.198 nan 8.290 nan 0.000 0.529 197 G N 1.081 109.967 108.800 0.144 0.000 2.699 197 G HA2 0.506 4.468 3.960 0.003 0.000 0.246 197 G HA3 0.506 4.468 3.960 0.003 0.000 0.246 197 G C -1.908 173.129 174.900 0.228 0.000 1.219 197 G CA 0.094 45.303 45.100 0.183 0.000 0.866 197 G HN 0.453 nan 8.290 nan 0.000 0.572 198 P HA 0.332 nan 4.420 nan 0.000 0.293 198 P C -1.503 175.991 177.300 0.323 0.000 1.291 198 P CA -0.647 62.619 63.100 0.277 0.000 0.867 198 P CB 1.695 33.536 31.700 0.235 0.000 1.074 199 F N 4.734 124.810 119.950 0.209 0.000 2.347 199 F HA 0.365 4.894 4.527 0.003 0.000 0.366 199 F C -0.480 175.400 175.800 0.134 0.000 1.107 199 F CA -0.664 57.422 58.000 0.144 0.000 1.058 199 F CB 0.648 39.676 39.000 0.048 0.000 1.236 199 F HN 0.133 nan 8.300 nan 0.000 0.456 200 V N 4.386 124.287 119.914 -0.022 0.000 2.769 200 V HA 0.690 4.812 4.120 0.003 0.000 0.312 200 V C -0.569 175.590 176.094 0.108 0.000 1.058 200 V CA -0.877 61.493 62.300 0.116 0.000 0.952 200 V CB 1.966 33.907 31.823 0.196 0.000 1.019 200 V HN 0.783 nan 8.190 nan 0.000 0.445 201 M N 2.957 122.668 119.600 0.185 0.000 2.393 201 M HA 0.511 4.993 4.480 0.003 0.000 0.299 201 M C -0.730 175.517 176.300 -0.089 0.000 1.103 201 M CA -0.549 54.780 55.300 0.048 0.000 0.910 201 M CB 2.623 35.224 32.600 0.002 0.000 1.659 201 M HN 0.780 nan 8.290 nan 0.000 0.445 202 K N 1.470 121.577 120.400 -0.489 0.000 2.262 202 K HA 0.306 4.628 4.320 0.003 0.000 0.282 202 K C 0.276 176.617 176.600 -0.432 0.000 1.066 202 K CA -0.095 55.667 56.287 -0.875 0.000 0.901 202 K CB 1.324 32.955 32.500 -1.448 0.000 1.089 202 K HN 0.761 nan 8.250 nan 0.000 0.476 203 S N 3.806 119.362 115.700 -0.240 0.000 2.163 203 S HA -0.152 4.320 4.470 0.003 0.000 0.151 203 S C 0.846 175.326 174.600 -0.199 0.000 1.382 203 S CA 1.179 59.275 58.200 -0.175 0.000 2.383 203 S CB -0.365 62.811 63.200 -0.041 0.000 0.325 203 S HN 1.025 nan 8.310 nan 0.000 0.349 204 N N 0.970 119.657 118.700 -0.022 0.000 2.178 204 N HA -0.404 4.338 4.740 0.003 0.000 0.229 204 N C 0.282 175.782 175.510 -0.016 0.000 1.390 204 N CA 1.323 54.374 53.050 0.002 0.000 0.820 204 N CB -1.515 37.002 38.487 0.049 0.000 1.303 204 N HN 0.727 nan 8.380 nan 0.000 0.628 205 N N -0.618 118.046 118.700 -0.061 0.000 2.741 205 N HA -0.197 4.545 4.740 0.003 0.000 0.251 205 N C -0.968 174.470 175.510 -0.119 0.000 1.112 205 N CA 1.351 54.335 53.050 -0.110 0.000 0.750 205 N CB -0.596 37.852 38.487 -0.065 0.000 1.119 205 N HN 0.548 nan 8.380 nan 0.000 0.561 206 R N -0.802 119.650 120.500 -0.079 0.000 2.643 206 R HA 0.411 4.752 4.340 0.003 0.000 0.272 206 R C -0.527 175.666 176.300 -0.178 0.000 0.995 206 R CA -0.544 55.504 56.100 -0.088 0.000 1.032 206 R CB 0.615 30.834 30.300 -0.135 0.000 1.126 206 R HN 0.116 nan 8.270 nan 0.000 0.505 207 W N 1.327 122.516 121.300 -0.185 0.000 2.351 207 W HA 0.299 4.961 4.660 0.003 0.000 0.311 207 W C -0.446 175.789 176.519 -0.472 0.000 1.168 207 W CA 0.003 57.216 57.345 -0.220 0.000 1.200 207 W CB 0.531 29.850 29.460 -0.235 0.000 1.221 207 W HN 0.396 nan 8.180 nan 0.000 0.519 208 Y N 1.107 121.390 120.300 -0.028 0.000 2.429 208 Y HA 0.231 4.783 4.550 0.003 0.000 0.342 208 Y C 0.128 176.000 175.900 -0.047 0.000 1.004 208 Y CA -1.303 56.753 58.100 -0.074 0.000 1.075 208 Y CB 1.936 40.361 38.460 -0.059 0.000 1.214 208 Y HN 0.304 nan 8.280 nan 0.000 0.455 209 Q N 3.389 123.240 119.800 0.086 0.000 2.421 209 Q HA 0.213 4.555 4.340 0.003 0.000 0.242 209 Q C -0.022 176.107 176.000 0.216 0.000 1.024 209 Q CA -0.473 55.399 55.803 0.114 0.000 0.891 209 Q CB 0.603 29.367 28.738 0.044 0.000 1.222 209 Q HN 0.764 nan 8.270 nan 0.000 0.483 210 M N 1.747 121.507 119.600 0.268 0.000 2.388 210 M HA 0.247 4.729 4.480 0.003 0.000 0.265 210 M C 0.794 177.294 176.300 0.334 0.000 1.088 210 M CA 0.662 56.091 55.300 0.215 0.000 1.134 210 M CB -0.146 32.513 32.600 0.098 0.000 1.384 210 M HN 0.582 nan 8.290 nan 0.000 0.447 211 G N 0.023 109.101 108.800 0.463 0.000 2.708 211 G HA2 0.712 4.674 3.960 0.003 0.000 0.289 211 G HA3 0.712 4.674 3.960 0.003 0.000 0.289 211 G C -1.504 173.634 174.900 0.396 0.000 1.416 211 G CA -0.660 44.711 45.100 0.451 0.000 0.829 211 G HN 0.132 nan 8.290 nan 0.000 0.480 212 I N 0.713 121.469 120.570 0.310 0.000 2.466 212 I HA 0.252 4.424 4.170 0.003 0.000 0.289 212 I C -0.007 176.214 176.117 0.174 0.000 1.026 212 I CA -1.038 60.412 61.300 0.250 0.000 1.078 212 I CB 2.280 40.383 38.000 0.170 0.000 1.249 212 I HN 0.126 nan 8.210 nan 0.000 0.429 213 V N 5.505 125.515 119.914 0.161 0.000 2.452 213 V HA -0.067 4.054 4.120 0.003 0.000 0.286 213 V C 0.887 176.925 176.094 -0.092 0.000 0.995 213 V CA 0.762 62.983 62.300 -0.132 0.000 1.116 213 V CB 0.469 32.297 31.823 0.008 0.000 0.954 213 V HN 0.967 nan 8.190 nan 0.000 0.473 214 S N 5.817 121.388 115.700 -0.215 0.000 2.755 214 S HA 0.371 4.843 4.470 0.003 0.000 0.165 214 S C 0.057 174.779 174.600 0.203 0.000 0.723 214 S CA -0.128 58.129 58.200 0.094 0.000 0.867 214 S CB 0.472 63.737 63.200 0.108 0.000 0.740 214 S HN 0.850 nan 8.310 nan 0.000 0.568 215 W N 0.413 121.696 121.300 -0.028 0.000 2.992 215 W HA 0.736 5.397 4.660 0.002 0.000 0.342 215 W C -0.571 175.964 176.519 0.026 0.000 1.176 215 W CA -0.882 56.434 57.345 -0.049 0.000 1.118 215 W CB 0.565 29.960 29.460 -0.109 0.000 1.457 215 W HN 0.658 nan 8.180 nan 0.000 0.573 216 G N 0.622 109.568 108.800 0.244 0.000 2.732 216 G HA2 0.385 4.347 3.960 0.003 0.000 0.296 216 G HA3 0.385 4.347 3.960 0.003 0.000 0.296 216 G C -1.580 173.483 174.900 0.273 0.000 1.448 216 G CA -0.826 44.367 45.100 0.155 0.000 0.911 216 G HN 0.504 nan 8.290 nan 0.000 0.528 220 c N 0.725 119.349 118.600 0.040 0.000 3.074 220 c HA 0.787 5.359 4.570 0.003 0.000 0.224 220 c C 0.221 174.329 174.090 0.030 0.000 1.988 220 c CA -0.430 55.923 56.329 0.039 0.000 1.470 220 c CB -1.408 41.127 42.510 0.042 0.000 2.762 220 c HN 0.558 nan 8.230 nan 0.000 0.502 221 R N 0.563 121.049 120.500 -0.024 0.000 3.513 221 R HA 0.132 4.474 4.340 0.003 0.000 0.243 221 R C -1.981 174.269 176.300 -0.084 0.000 1.033 221 R CA -0.624 55.456 56.100 -0.035 0.000 1.083 221 R CB 0.743 31.031 30.300 -0.020 0.000 1.246 221 R HN 0.229 nan 8.270 nan 0.000 0.526 222 D N 0.718 121.081 120.400 -0.062 0.000 2.472 222 D HA 0.151 4.793 4.640 0.003 0.000 0.237 222 D C 1.439 177.665 176.300 -0.122 0.000 1.141 222 D CA 2.102 56.054 54.000 -0.080 0.000 0.875 222 D CB 0.948 41.729 40.800 -0.032 0.000 1.192 222 D HN 0.788 nan 8.370 nan 0.000 0.450 223 G N 1.240 109.926 108.800 -0.191 0.000 2.212 223 G HA2 -0.267 3.695 3.960 0.003 0.000 0.266 223 G HA3 -0.267 3.695 3.960 0.003 0.000 0.266 223 G C 0.326 175.027 174.900 -0.331 0.000 0.978 223 G CA 0.467 45.462 45.100 -0.174 0.000 0.632 223 G HN 0.429 nan 8.290 nan 0.000 0.537 224 K N -0.450 119.672 120.400 -0.463 0.000 2.166 224 K HA 0.801 5.123 4.320 0.003 0.000 0.245 224 K C -0.772 175.371 176.600 -0.761 0.000 0.967 224 K CA -0.749 55.321 56.287 -0.361 0.000 0.863 224 K CB 1.417 33.855 32.500 -0.103 0.000 1.107 224 K HN 0.232 nan 8.250 nan 0.000 0.436 225 Y N -1.509 118.803 120.300 0.020 0.000 2.562 225 Y HA 0.436 4.987 4.550 0.002 0.000 0.345 225 Y C 0.692 176.477 175.900 -0.192 0.000 1.045 225 Y CA -1.127 56.903 58.100 -0.115 0.000 1.028 225 Y CB 2.055 40.359 38.460 -0.260 0.000 1.297 225 Y HN 0.701 nan 8.280 nan 0.000 0.463 226 G N 1.112 109.891 108.800 -0.034 0.000 2.444 226 G HA2 0.483 4.445 3.960 0.003 0.000 0.268 226 G HA3 0.483 4.445 3.960 0.003 0.000 0.268 226 G C -1.440 173.190 174.900 -0.450 0.000 1.203 226 G CA -0.148 44.859 45.100 -0.156 0.000 0.835 226 G HN 0.313 nan 8.290 nan 0.000 0.543 227 F N -0.002 119.477 119.950 -0.785 0.000 2.458 227 F HA 0.584 5.112 4.527 0.002 0.000 0.330 227 F C -0.507 174.723 175.800 -0.949 0.000 1.082 227 F CA -0.466 57.031 58.000 -0.838 0.000 0.995 227 F CB 2.130 40.314 39.000 -1.360 0.000 1.170 227 F HN 0.304 nan 8.300 nan 0.000 0.478 228 Y N -0.174 119.708 120.300 -0.698 0.000 2.442 228 Y HA 0.369 4.921 4.550 0.003 0.000 0.344 228 Y C 0.108 175.692 175.900 -0.527 0.000 0.976 228 Y CA -1.460 56.198 58.100 -0.736 0.000 1.040 228 Y CB 1.686 39.356 38.460 -1.315 0.000 1.228 228 Y HN 0.402 nan 8.280 nan 0.000 0.451 229 T N 3.089 117.616 114.554 -0.045 0.000 2.853 229 T HA -0.053 4.299 4.350 0.003 0.000 0.298 229 T C -0.039 174.796 174.700 0.225 0.000 0.978 229 T CA 0.030 62.192 62.100 0.103 0.000 1.152 229 T CB -0.276 68.666 68.868 0.123 0.000 0.914 229 T HN 0.461 nan 8.240 nan 0.000 0.539 230 H N 5.254 124.460 119.070 0.227 0.000 3.330 230 H HA 0.112 4.670 4.556 0.003 0.000 0.260 230 H C 1.201 176.697 175.328 0.280 0.000 1.439 230 H CA -0.676 55.599 56.048 0.379 0.000 1.540 230 H CB -0.508 29.459 29.762 0.341 0.000 1.698 230 H HN 0.412 nan 8.280 nan 0.000 0.516 231 V N 5.576 125.775 119.914 0.475 0.000 2.250 231 V HA -0.366 3.756 4.120 0.003 0.000 0.253 231 V C 2.246 178.572 176.094 0.385 0.000 1.065 231 V CA 2.310 64.834 62.300 0.374 0.000 1.039 231 V CB -1.017 30.996 31.823 0.317 0.000 0.647 231 V HN 0.606 nan 8.190 nan 0.000 0.446 232 F N 1.017 121.192 119.950 0.375 0.000 2.095 232 F HA -0.186 4.343 4.527 0.003 0.000 0.298 232 F C 2.635 178.508 175.800 0.122 0.000 1.104 232 F CA 1.774 59.922 58.000 0.247 0.000 1.232 232 F CB -0.377 38.793 39.000 0.283 0.000 0.987 232 F HN -0.053 nan 8.300 nan 0.000 0.475 233 R N 0.556 121.051 120.500 -0.010 0.000 2.133 233 R HA -0.139 4.203 4.340 0.003 0.000 0.247 233 R C 1.769 177.988 176.300 -0.135 0.000 1.151 233 R CA 1.507 57.463 56.100 -0.239 0.000 0.971 233 R CB -1.147 28.982 30.300 -0.285 0.000 0.866 233 R HN 0.384 nan 8.270 nan 0.000 0.447 234 L N 0.831 122.055 121.223 0.002 0.000 2.848 234 L HA 0.145 4.487 4.340 0.003 0.000 0.240 234 L C 1.707 178.655 176.870 0.129 0.000 1.232 234 L CA -0.246 54.659 54.840 0.108 0.000 1.031 234 L CB 0.137 42.298 42.059 0.170 0.000 1.338 234 L HN -0.096 nan 8.230 nan 0.000 0.509 235 K N 1.090 121.447 120.400 -0.071 0.000 2.057 235 K HA -0.142 4.180 4.320 0.003 0.000 0.207 235 K C 2.035 178.591 176.600 -0.073 0.000 1.049 235 K CA 1.414 57.636 56.287 -0.108 0.000 0.931 235 K CB 0.177 32.465 32.500 -0.354 0.000 0.714 235 K HN -0.007 nan 8.250 nan 0.000 0.440 236 K N -0.365 119.990 120.400 -0.074 0.000 2.063 236 K HA -0.191 4.131 4.320 0.003 0.000 0.208 236 K C 2.015 178.619 176.600 0.006 0.000 1.048 236 K CA 1.576 57.839 56.287 -0.040 0.000 0.928 236 K CB -0.848 31.640 32.500 -0.020 0.000 0.713 236 K HN 0.382 nan 8.250 nan 0.000 0.442 237 W N 2.161 123.416 121.300 -0.075 0.000 2.355 237 W HA -0.123 4.540 4.660 0.004 0.000 0.309 237 W C 1.827 178.261 176.519 -0.142 0.000 1.206 237 W CA 1.313 58.598 57.345 -0.101 0.000 1.284 237 W CB -0.370 29.061 29.460 -0.049 0.000 1.145 237 W HN -0.057 nan 8.180 nan 0.000 0.502 238 I N 0.746 121.215 120.570 -0.170 0.000 2.163 238 I HA -0.421 3.751 4.170 0.003 0.000 0.243 238 I C 2.529 178.304 176.117 -0.570 0.000 1.085 238 I CA 1.989 63.015 61.300 -0.457 0.000 1.347 238 I CB -0.974 36.923 38.000 -0.173 0.000 1.044 238 I HN 0.161 nan 8.210 nan 0.000 0.408 239 Q N 0.971 120.549 119.800 -0.369 0.000 1.975 239 Q HA -0.289 4.053 4.340 0.003 0.000 0.205 239 Q C 2.256 178.009 176.000 -0.412 0.000 0.990 239 Q CA 1.786 57.379 55.803 -0.349 0.000 0.845 239 Q CB -0.449 28.164 28.738 -0.209 0.000 0.913 239 Q HN 0.396 nan 8.270 nan 0.000 0.420 240 K N 0.669 120.859 120.400 -0.350 0.000 2.052 240 K HA -0.247 4.075 4.320 0.003 0.000 0.215 240 K C 2.052 178.386 176.600 -0.443 0.000 1.053 240 K CA 1.992 58.088 56.287 -0.319 0.000 0.934 240 K CB -0.213 32.135 32.500 -0.253 0.000 0.717 240 K HN 0.079 nan 8.250 nan 0.000 0.450 241 V N 1.288 120.769 119.914 -0.720 0.000 2.343 241 V HA -0.259 3.863 4.120 0.003 0.000 0.247 241 V C 2.270 177.829 176.094 -0.892 0.000 1.051 241 V CA 1.864 63.652 62.300 -0.853 0.000 1.036 241 V CB -0.319 30.744 31.823 -1.267 0.000 0.654 241 V HN 0.326 nan 8.190 nan 0.000 0.451 242 I N -0.192 119.763 120.570 -1.025 0.000 2.206 242 I HA -0.126 4.046 4.170 0.003 0.000 0.239 242 I C 1.438 177.164 176.117 -0.652 0.000 1.078 242 I CA 1.204 61.786 61.300 -1.197 0.000 1.367 242 I CB -0.497 36.731 38.000 -1.285 0.000 1.078 242 I HN 0.255 nan 8.210 nan 0.000 0.413 243 D N 1.292 121.450 120.400 -0.404 0.000 2.488 243 D HA -0.131 4.511 4.640 0.003 0.000 0.260 243 D C 1.245 177.531 176.300 -0.023 0.000 1.273 243 D CA 0.699 54.607 54.000 -0.153 0.000 0.912 243 D CB 0.030 40.752 40.800 -0.131 0.000 0.982 243 D HN 0.558 nan 8.370 nan 0.000 0.492 244 Q N -1.160 118.655 119.800 0.026 0.000 1.692 244 Q HA -0.040 4.302 4.340 0.003 0.000 0.181 244 Q C -0.442 175.788 176.000 0.382 0.000 0.663 244 Q CA -0.168 55.735 55.803 0.166 0.000 0.747 244 Q CB 0.535 29.282 28.738 0.015 0.000 1.202 244 Q HN -0.016 nan 8.270 nan 0.000 0.392 245 F N 0.000 119.921 119.950 -0.048 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.033 58.000 0.055 0.000 1.383 245 F CB 0.000 39.088 39.000 0.146 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574