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 1xmn_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ENXKGQPSVL 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 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 5.771 125.711 119.914 0.043 0.000 2.472 17 V HA 0.466 4.583 4.120 -0.006 0.000 0.290 17 V C 0.816 176.939 176.094 0.047 0.000 1.037 17 V CA -0.335 61.989 62.300 0.041 0.000 0.908 17 V CB 1.413 33.262 31.823 0.043 0.000 0.985 17 V HN 0.847 nan 8.190 nan 0.000 0.454 18 E N 1.601 121.823 120.200 0.037 0.000 2.637 18 E HA -0.183 4.163 4.350 -0.006 0.000 0.265 18 E C 0.517 177.142 176.600 0.042 0.000 1.073 18 E CA 1.044 57.468 56.400 0.039 0.000 0.778 18 E CB -1.151 28.580 29.700 0.051 0.000 1.362 18 E HN 1.010 nan 8.360 nan 0.000 0.413 19 G N -0.303 108.514 108.800 0.028 0.000 2.736 19 G HA2 0.721 4.677 3.960 -0.006 0.000 0.229 19 G HA3 0.721 4.677 3.960 -0.006 0.000 0.229 19 G C -0.055 174.848 174.900 0.005 0.000 1.380 19 G CA 0.366 45.477 45.100 0.019 0.000 1.040 19 G HN 0.380 nan 8.290 nan 0.000 0.568 20 S N -1.373 114.321 115.700 -0.011 0.000 2.651 20 S HA 0.495 4.962 4.470 -0.006 0.000 0.279 20 S C -1.643 172.937 174.600 -0.033 0.000 1.148 20 S CA -0.828 57.365 58.200 -0.013 0.000 0.837 20 S CB 1.916 65.115 63.200 -0.001 0.000 1.138 20 S HN 0.347 nan 8.310 nan 0.000 0.478 21 D N 1.636 122.023 120.400 -0.021 0.000 2.455 21 D HA 0.513 5.149 4.640 -0.006 0.000 0.241 21 D C 0.514 176.808 176.300 -0.010 0.000 1.138 21 D CA 0.459 54.444 54.000 -0.026 0.000 0.877 21 D CB 0.980 41.789 40.800 0.015 0.000 1.187 21 D HN 0.852 nan 8.370 nan 0.000 0.451 22 A N 2.836 125.640 122.820 -0.026 0.000 2.332 22 A HA 0.244 4.561 4.320 -0.006 0.000 0.258 22 A C 0.474 178.126 177.584 0.113 0.000 1.087 22 A CA -0.404 51.630 52.037 -0.006 0.000 0.802 22 A CB 0.392 19.344 19.000 -0.081 0.000 1.042 22 A HN 0.542 nan 8.150 nan 0.000 0.489 23 E N 0.509 120.721 120.200 0.019 0.000 2.318 23 E HA 0.279 4.626 4.350 -0.006 0.000 0.265 23 E C -0.328 176.229 176.600 -0.071 0.000 1.069 23 E CA -0.716 55.674 56.400 -0.016 0.000 0.893 23 E CB 0.685 30.357 29.700 -0.046 0.000 1.076 23 E HN 0.467 nan 8.360 nan 0.000 0.414 24 I N 2.003 122.470 120.570 -0.173 0.000 2.668 24 I HA -0.041 4.126 4.170 -0.006 0.000 0.285 24 I C 1.505 177.563 176.117 -0.097 0.000 1.168 24 I CA 1.068 62.252 61.300 -0.193 0.000 1.424 24 I CB -0.605 37.302 38.000 -0.155 0.000 1.377 24 I HN 0.933 nan 8.210 nan 0.000 0.560 25 G N 5.500 114.268 108.800 -0.052 0.000 2.168 25 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.263 25 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.263 25 G C 1.009 175.738 174.900 -0.285 0.000 0.977 25 G CA 0.668 45.675 45.100 -0.156 0.000 0.659 25 G HN 0.644 nan 8.290 nan 0.000 0.533 26 M N 0.052 119.497 119.600 -0.258 0.000 2.296 26 M HA 0.197 4.674 4.480 -0.006 0.000 0.265 26 M C 1.410 177.357 176.300 -0.588 0.000 1.064 26 M CA 2.032 57.130 55.300 -0.337 0.000 1.109 26 M CB 0.222 32.689 32.600 -0.222 0.000 1.396 26 M HN 0.371 nan 8.290 nan 0.000 0.430 27 S N 0.427 115.748 115.700 -0.631 0.000 2.235 27 S HA 0.335 4.801 4.470 -0.006 0.000 0.152 27 S C -1.929 172.074 174.600 -0.996 0.000 1.649 27 S CA -1.309 56.289 58.200 -1.002 0.000 1.277 27 S CB 0.574 63.453 63.200 -0.535 0.000 1.299 27 S HN 0.239 nan 8.310 nan 0.000 0.388 28 P HA -0.018 nan 4.420 nan 0.000 0.228 28 P C 0.665 177.790 177.300 -0.291 0.000 1.151 28 P CA 0.660 63.445 63.100 -0.525 0.000 0.770 28 P CB -0.290 31.168 31.700 -0.403 0.000 0.786 29 W N -1.063 120.235 121.300 -0.005 0.000 3.290 29 W HA 0.450 5.107 4.660 -0.006 0.000 0.287 29 W C 0.569 177.123 176.519 0.058 0.000 1.288 29 W CA -0.776 56.577 57.345 0.013 0.000 1.725 29 W CB -1.467 27.985 29.460 -0.013 0.000 1.103 29 W HN -0.164 nan 8.180 nan 0.000 0.670 30 Q N 1.990 121.837 119.800 0.080 0.000 2.311 30 Q HA 0.320 4.657 4.340 -0.006 0.000 0.272 30 Q C -0.728 175.426 176.000 0.256 0.000 1.012 30 Q CA 0.321 56.229 55.803 0.175 0.000 0.891 30 Q CB 0.914 29.687 28.738 0.059 0.000 1.201 30 Q HN 0.116 nan 8.270 nan 0.000 0.391 31 V N 5.209 125.296 119.914 0.289 0.000 2.789 31 V HA 0.480 4.597 4.120 -0.006 0.000 0.311 31 V C -0.469 175.794 176.094 0.282 0.000 1.073 31 V CA -0.806 61.653 62.300 0.265 0.000 0.921 31 V CB 2.121 34.072 31.823 0.213 0.000 1.009 31 V HN 0.840 nan 8.190 nan 0.000 0.426 32 M N 4.687 124.421 119.600 0.224 0.000 2.268 32 M HA 0.528 5.005 4.480 -0.006 0.000 0.344 32 M C -0.923 175.445 176.300 0.114 0.000 1.106 32 M CA -0.374 55.000 55.300 0.124 0.000 1.010 32 M CB 1.839 34.462 32.600 0.038 0.000 1.649 32 M HN 0.392 nan 8.290 nan 0.000 0.443 33 L N 3.902 125.117 121.223 -0.013 0.000 2.265 33 L HA 0.557 4.893 4.340 -0.006 0.000 0.289 33 L C -1.635 175.167 176.870 -0.114 0.000 1.033 33 L CA -0.303 54.547 54.840 0.015 0.000 0.814 33 L CB 0.618 42.679 42.059 0.003 0.000 1.203 33 L HN 0.626 nan 8.230 nan 0.000 0.423 34 F N 3.895 123.841 119.950 -0.007 0.000 2.492 34 F HA 0.540 5.064 4.527 -0.005 0.000 0.327 34 F C 0.617 176.409 175.800 -0.013 0.000 1.079 34 F CA -0.456 57.533 58.000 -0.018 0.000 0.967 34 F CB 1.726 40.706 39.000 -0.034 0.000 1.169 34 F HN 0.460 nan 8.300 nan 0.000 0.472 35 R N 0.173 120.784 120.500 0.185 0.000 2.603 35 R HA 0.462 4.799 4.340 -0.006 0.000 0.225 35 R C -0.219 176.151 176.300 0.116 0.000 1.300 35 R CA -0.606 55.557 56.100 0.105 0.000 1.075 35 R CB 1.111 31.446 30.300 0.057 0.000 1.663 35 R HN 0.608 nan 8.270 nan 0.000 0.546 36 S N 1.615 117.328 115.700 0.022 0.000 2.498 36 S HA 0.200 4.667 4.470 -0.006 0.000 0.281 36 S C -1.922 172.686 174.600 0.014 0.000 1.265 36 S CA -1.357 56.852 58.200 0.015 0.000 1.071 36 S CB 0.388 63.590 63.200 0.004 0.000 0.894 36 S HN 0.381 nan 8.310 nan 0.000 0.491 37 P HA 0.103 nan 4.420 nan 0.000 0.275 37 P C -0.612 176.710 177.300 0.037 0.000 1.228 37 P CA -0.543 62.569 63.100 0.019 0.000 0.786 37 P CB 0.415 32.124 31.700 0.016 0.000 0.927 38 Q N 1.876 121.701 119.800 0.041 0.000 2.308 38 Q HA -0.044 4.292 4.340 -0.006 0.000 0.313 38 Q C -0.399 175.664 176.000 0.105 0.000 1.075 38 Q CA 0.903 56.752 55.803 0.076 0.000 0.995 38 Q CB 0.227 28.993 28.738 0.047 0.000 1.107 38 Q HN 0.607 nan 8.270 nan 0.000 0.380 39 E N 4.209 124.511 120.200 0.170 0.000 2.422 39 E HA 0.167 4.513 4.350 -0.006 0.000 0.289 39 E C -2.055 174.550 176.600 0.008 0.000 0.985 39 E CA -0.781 55.681 56.400 0.103 0.000 0.812 39 E CB 0.807 30.530 29.700 0.038 0.000 1.226 39 E HN 0.565 nan 8.360 nan 0.000 0.419 40 L N 5.991 127.094 121.223 -0.199 0.000 2.369 40 L HA 0.273 4.610 4.340 -0.006 0.000 0.279 40 L C -0.188 176.486 176.870 -0.327 0.000 1.108 40 L CA 0.379 54.805 54.840 -0.689 0.000 0.852 40 L CB 0.428 42.092 42.059 -0.658 0.000 1.169 40 L HN 0.855 nan 8.230 nan 0.000 0.452 41 L N 3.744 124.789 121.223 -0.295 0.000 2.130 41 L HA 0.173 4.510 4.340 -0.006 0.000 0.200 41 L C 0.554 177.374 176.870 -0.084 0.000 1.075 41 L CA 0.413 55.176 54.840 -0.127 0.000 0.768 41 L CB -0.023 41.989 42.059 -0.079 0.000 0.933 41 L HN 0.609 nan 8.230 nan 0.000 0.451 42 c N -2.142 116.400 118.600 -0.097 0.000 3.293 42 c HA 0.667 5.233 4.570 -0.006 0.000 0.362 42 c C 0.405 174.507 174.090 0.019 0.000 1.539 42 c CA -0.875 55.439 56.329 -0.025 0.000 1.201 42 c CB 1.029 43.517 42.510 -0.037 0.000 1.770 42 c HN 0.430 nan 8.230 nan 0.000 0.440 43 G N -0.246 108.601 108.800 0.079 0.000 2.613 43 G HA2 0.906 4.862 3.960 -0.006 0.000 0.303 43 G HA3 0.906 4.862 3.960 -0.006 0.000 0.303 43 G C -0.846 174.132 174.900 0.129 0.000 1.312 43 G CA 0.308 45.498 45.100 0.149 0.000 1.036 43 G HN 1.704 nan 8.290 nan 0.000 0.513 44 A N -1.169 121.753 122.820 0.171 0.000 2.490 44 A HA 0.776 5.092 4.320 -0.006 0.000 0.292 44 A C -0.493 177.216 177.584 0.209 0.000 1.047 44 A CA 0.183 52.321 52.037 0.168 0.000 0.632 44 A CB 0.782 19.872 19.000 0.150 0.000 1.323 44 A HN 2.132 nan 8.150 nan 0.000 0.448 45 S N -0.552 115.274 115.700 0.210 0.000 2.549 45 S HA 0.723 5.190 4.470 -0.006 0.000 0.280 45 S C -1.164 173.572 174.600 0.227 0.000 1.109 45 S CA -0.606 57.739 58.200 0.242 0.000 0.905 45 S CB 1.509 64.839 63.200 0.216 0.000 1.081 45 S HN 1.839 nan 8.310 nan 0.000 0.477 46 L N 3.053 124.428 121.223 0.253 0.000 2.260 46 L HA 0.544 4.880 4.340 -0.006 0.000 0.289 46 L C 0.523 177.496 176.870 0.171 0.000 1.057 46 L CA -0.390 54.582 54.840 0.221 0.000 0.811 46 L CB 0.509 42.700 42.059 0.219 0.000 1.184 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.139 121.813 120.570 0.174 0.000 4.139 47 I HA 0.411 4.578 4.170 -0.006 0.000 0.335 47 I C 0.295 176.493 176.117 0.136 0.000 1.327 47 I CA 0.234 61.603 61.300 0.116 0.000 1.112 47 I CB 0.024 38.090 38.000 0.109 0.000 1.058 47 I HN 0.603 nan 8.210 nan 0.000 0.396 48 S N 0.559 116.396 115.700 0.227 0.000 2.683 48 S HA 0.151 4.617 4.470 -0.006 0.000 0.269 48 S C -0.177 174.663 174.600 0.400 0.000 1.165 48 S CA -0.008 58.377 58.200 0.308 0.000 0.840 48 S CB 0.878 64.271 63.200 0.322 0.000 1.169 48 S HN 0.265 nan 8.310 nan 0.000 0.490 49 D N -0.023 120.616 120.400 0.400 0.000 2.363 49 D HA 0.065 4.701 4.640 -0.006 0.000 0.220 49 D C 1.126 177.492 176.300 0.111 0.000 0.994 49 D CA 0.416 54.556 54.000 0.233 0.000 0.890 49 D CB -0.086 40.633 40.800 -0.135 0.000 0.906 49 D HN 0.428 nan 8.370 nan 0.000 0.530 50 R N -1.461 119.105 120.500 0.109 0.000 2.521 50 R HA 0.169 4.505 4.340 -0.006 0.000 0.289 50 R C -0.520 175.612 176.300 -0.280 0.000 0.936 50 R CA -0.133 55.901 56.100 -0.110 0.000 1.089 50 R CB 0.435 30.615 30.300 -0.200 0.000 1.348 50 R HN 0.118 nan 8.270 nan 0.000 0.536 51 W N 0.543 121.897 121.300 0.090 0.000 2.702 51 W HA 0.516 5.173 4.660 -0.005 0.000 0.331 51 W C -0.424 176.154 176.519 0.099 0.000 1.049 51 W CA -0.671 56.721 57.345 0.079 0.000 1.230 51 W CB 1.742 31.227 29.460 0.043 0.000 1.408 51 W HN -0.407 nan 8.180 nan 0.000 0.492 52 V N 4.518 124.638 119.914 0.344 0.000 2.540 52 V HA 0.439 4.556 4.120 -0.006 0.000 0.302 52 V C -0.932 175.325 176.094 0.271 0.000 1.035 52 V CA -1.048 61.407 62.300 0.259 0.000 0.873 52 V CB 1.610 33.547 31.823 0.188 0.000 0.992 52 V HN 0.355 nan 8.190 nan 0.000 0.428 53 L N 4.304 125.666 121.223 0.232 0.000 2.317 53 L HA 0.898 5.234 4.340 -0.006 0.000 0.281 53 L C -0.007 176.975 176.870 0.187 0.000 1.024 53 L CA 0.927 55.900 54.840 0.221 0.000 0.810 53 L CB 1.908 44.087 42.059 0.201 0.000 1.240 53 L HN 0.865 nan 8.230 nan 0.000 0.427 54 T N 2.586 117.242 114.554 0.169 0.000 2.645 54 T HA 0.804 5.151 4.350 -0.006 0.000 0.300 54 T C -1.444 173.295 174.700 0.065 0.000 1.210 54 T CA -0.024 62.141 62.100 0.108 0.000 1.034 54 T CB 1.064 69.977 68.868 0.075 0.000 1.537 54 T HN 0.860 nan 8.240 nan 0.000 0.492 55 A N 0.513 123.317 122.820 -0.028 0.000 2.310 55 A HA 0.741 5.058 4.320 -0.006 0.000 0.299 55 A C 1.454 178.916 177.584 -0.204 0.000 1.147 55 A CA 0.254 52.228 52.037 -0.104 0.000 0.818 55 A CB 0.403 19.280 19.000 -0.205 0.000 1.096 55 A HN 1.198 nan 8.150 nan 0.000 0.495 56 A N 1.141 123.789 122.820 -0.286 0.000 1.972 56 A HA -0.158 4.158 4.320 -0.006 0.000 0.219 56 A C 1.787 179.129 177.584 -0.402 0.000 1.169 56 A CA 1.825 53.566 52.037 -0.494 0.000 0.635 56 A CB -1.011 17.297 19.000 -1.152 0.000 0.810 56 A HN 1.072 nan 8.150 nan 0.000 0.446 57 H N -1.815 117.124 119.070 -0.219 0.000 2.495 57 H HA -0.072 4.480 4.556 -0.006 0.000 0.287 57 H C 1.900 177.235 175.328 0.012 0.000 1.033 57 H CA 1.310 57.374 56.048 0.027 0.000 1.307 57 H CB -0.914 28.947 29.762 0.164 0.000 1.401 57 H HN 0.419 nan 8.280 nan 0.000 0.555 58 c N 1.362 119.758 118.600 -0.340 0.000 2.409 58 c HA 0.073 4.640 4.570 -0.006 0.000 0.284 58 c C 1.537 175.585 174.090 -0.070 0.000 1.354 58 c CA 0.185 56.403 56.329 -0.185 0.000 1.787 58 c CB -0.966 41.420 42.510 -0.207 0.000 1.900 58 c HN 0.343 nan 8.230 nan 0.000 0.520 59 L N -0.797 120.383 121.223 -0.071 0.000 2.313 59 L HA 0.419 4.755 4.340 -0.006 0.000 0.268 59 L C 0.392 177.244 176.870 -0.032 0.000 1.010 59 L CA -0.094 54.721 54.840 -0.042 0.000 0.814 59 L CB 1.001 43.036 42.059 -0.040 0.000 1.304 59 L HN -0.114 nan 8.230 nan 0.000 0.441 60 T N -1.074 113.463 114.554 -0.028 0.000 2.902 60 T HA 0.132 4.479 4.350 -0.006 0.000 0.280 60 T C 0.877 175.558 174.700 -0.032 0.000 0.992 60 T CA -0.309 61.770 62.100 -0.034 0.000 1.015 60 T CB 1.165 70.014 68.868 -0.032 0.000 1.044 60 T HN 0.651 nan 8.240 nan 0.000 0.520 61 E N 1.382 121.556 120.200 -0.043 0.000 2.097 61 E HA -0.118 4.229 4.350 -0.006 0.000 0.196 61 E C 1.728 178.314 176.600 -0.024 0.000 1.000 61 E CA 1.448 57.825 56.400 -0.039 0.000 0.804 61 E CB -0.020 29.646 29.700 -0.056 0.000 0.740 61 E HN 0.441 nan 8.360 nan 0.000 0.454 62 N N 0.779 119.466 118.700 -0.023 0.000 2.521 62 N HA -0.064 4.672 4.740 -0.006 0.000 0.188 62 N C 0.212 175.717 175.510 -0.009 0.000 1.146 62 N CA 0.502 53.543 53.050 -0.016 0.000 0.893 62 N CB 0.222 38.698 38.487 -0.018 0.000 0.975 62 N HN 0.189 nan 8.380 nan 0.000 0.451 63 D N 0.261 120.657 120.400 -0.006 0.000 2.333 63 D HA 0.116 4.753 4.640 -0.006 0.000 0.208 63 D C 0.695 177.004 176.300 0.016 0.000 0.984 63 D CA 0.421 54.422 54.000 0.001 0.000 0.873 63 D CB 0.843 41.642 40.800 -0.002 0.000 0.935 63 D HN 0.238 nan 8.370 nan 0.000 0.521 64 L N -0.284 120.950 121.223 0.018 0.000 2.283 64 L HA 0.596 4.933 4.340 -0.006 0.000 0.259 64 L C -0.449 176.448 176.870 0.045 0.000 1.027 64 L CA -0.909 53.956 54.840 0.042 0.000 0.828 64 L CB 2.145 44.228 42.059 0.040 0.000 1.380 64 L HN -0.308 nan 8.230 nan 0.000 0.425 65 L N 0.697 121.967 121.223 0.080 0.000 2.469 65 L HA 0.720 5.057 4.340 -0.006 0.000 0.256 65 L C -1.124 175.823 176.870 0.128 0.000 1.006 65 L CA -1.007 53.875 54.840 0.070 0.000 0.832 65 L CB 2.631 44.710 42.059 0.033 0.000 1.421 65 L HN 0.408 nan 8.230 nan 0.000 0.410 66 V N -0.903 119.075 119.914 0.106 0.000 2.769 66 V HA 0.690 4.806 4.120 -0.006 0.000 0.312 66 V C -0.720 175.450 176.094 0.126 0.000 1.061 66 V CA -0.796 61.592 62.300 0.148 0.000 0.931 66 V CB 1.946 33.842 31.823 0.121 0.000 1.010 66 V HN 0.745 nan 8.190 nan 0.000 0.433 67 R N 3.470 124.071 120.500 0.168 0.000 2.437 67 R HA 0.790 5.126 4.340 -0.006 0.000 0.310 67 R C -1.139 175.232 176.300 0.117 0.000 0.955 67 R CA -0.540 55.620 56.100 0.099 0.000 0.851 67 R CB 2.105 32.438 30.300 0.054 0.000 1.161 67 R HN 0.779 nan 8.270 nan 0.000 0.446 68 I N 0.430 121.060 120.570 0.099 0.000 2.646 68 I HA 0.402 4.569 4.170 -0.006 0.000 0.299 68 I C 0.947 177.128 176.117 0.107 0.000 1.036 68 I CA -0.588 60.789 61.300 0.129 0.000 1.074 68 I CB 2.171 40.255 38.000 0.139 0.000 1.258 68 I HN 0.889 nan 8.210 nan 0.000 0.430 69 G N 3.168 112.050 108.800 0.136 0.000 2.136 69 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.242 69 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.242 69 G C 0.084 175.040 174.900 0.093 0.000 0.989 69 G CA -0.263 44.910 45.100 0.121 0.000 0.682 69 G HN 0.584 nan 8.290 nan 0.000 0.522 70 K N -1.071 119.423 120.400 0.156 0.000 2.118 70 K HA 0.548 4.865 4.320 -0.006 0.000 0.264 70 K C 0.782 177.628 176.600 0.410 0.000 1.000 70 K CA -0.319 56.068 56.287 0.168 0.000 0.929 70 K CB 1.250 33.756 32.500 0.010 0.000 1.021 70 K HN 0.330 nan 8.250 nan 0.000 0.463 71 H N -0.084 119.122 119.070 0.227 0.000 2.326 71 H HA 0.127 4.680 4.556 -0.006 0.000 0.272 71 H C 0.207 175.760 175.328 0.375 0.000 0.949 71 H CA 0.363 56.570 56.048 0.265 0.000 1.175 71 H CB 0.465 30.280 29.762 0.088 0.000 1.462 71 H HN 0.454 nan 8.280 nan 0.000 0.514 72 S N 0.577 116.381 115.700 0.174 0.000 2.565 72 S HA 0.118 4.585 4.470 -0.006 0.000 0.276 72 S C 1.327 175.951 174.600 0.040 0.000 1.326 72 S CA -0.471 57.783 58.200 0.091 0.000 1.045 72 S CB 0.765 64.002 63.200 0.062 0.000 0.918 72 S HN 0.542 nan 8.310 nan 0.000 0.505 73 R N 1.752 122.279 120.500 0.044 0.000 2.148 73 R HA -0.044 4.293 4.340 -0.006 0.000 0.223 73 R C 1.691 177.891 176.300 -0.166 0.000 1.088 73 R CA 1.856 57.791 56.100 -0.276 0.000 0.985 73 R CB -0.340 29.966 30.300 0.010 0.000 0.880 73 R HN 0.890 nan 8.270 nan 0.000 0.451 74 T N -2.136 112.387 114.554 -0.051 0.000 3.286 74 T HA 0.067 4.414 4.350 -0.006 0.000 0.237 74 T C 0.989 175.681 174.700 -0.013 0.000 0.969 74 T CA -0.387 61.702 62.100 -0.019 0.000 1.298 74 T CB -0.315 68.557 68.868 0.008 0.000 1.053 74 T HN 0.198 nan 8.240 nan 0.000 0.402 75 R N 0.372 120.875 120.500 0.006 0.000 2.734 75 R HA 0.184 4.520 4.340 -0.006 0.000 0.266 75 R C 0.236 176.558 176.300 0.035 0.000 1.044 75 R CA -0.556 55.561 56.100 0.028 0.000 1.128 75 R CB -0.042 30.276 30.300 0.030 0.000 1.010 75 R HN 0.463 nan 8.270 nan 0.000 0.461 76 Y N 1.967 122.233 120.300 -0.057 0.000 2.557 76 Y HA 0.299 4.847 4.550 -0.004 0.000 0.436 76 Y C -0.388 175.480 175.900 -0.054 0.000 1.403 76 Y CA -0.111 57.949 58.100 -0.067 0.000 1.960 76 Y CB 0.545 38.964 38.460 -0.068 0.000 1.785 76 Y HN 0.716 nan 8.280 nan 0.000 0.640 77 R N 0.174 120.374 120.500 -0.501 0.000 2.584 77 R HA 0.330 4.667 4.340 -0.006 0.000 0.276 77 R C -1.026 175.172 176.300 -0.169 0.000 1.046 77 R CA -0.935 55.041 56.100 -0.207 0.000 0.906 77 R CB -0.285 30.033 30.300 0.030 0.000 1.215 77 R HN 0.678 nan 8.270 nan 0.000 0.449 78 N N 0.050 118.700 118.700 -0.084 0.000 2.732 78 N HA -0.223 4.514 4.740 -0.006 0.000 0.250 78 N C -0.018 175.433 175.510 -0.099 0.000 1.097 78 N CA 1.705 54.724 53.050 -0.051 0.000 0.812 78 N CB -0.982 37.492 38.487 -0.021 0.000 1.148 78 N HN 0.737 nan 8.380 nan 0.000 0.572 79 I N -0.701 119.743 120.570 -0.210 0.000 3.623 79 I HA 0.023 4.189 4.170 -0.006 0.000 0.253 79 I C 0.912 176.923 176.117 -0.177 0.000 1.144 79 I CA -0.184 60.948 61.300 -0.281 0.000 1.461 79 I CB 0.103 37.767 38.000 -0.561 0.000 1.575 79 I HN 0.164 nan 8.210 nan 0.000 0.445 80 E N 3.110 123.167 120.200 -0.239 0.000 2.373 80 E HA 0.313 4.660 4.350 -0.006 0.000 0.263 80 E C -0.854 175.719 176.600 -0.045 0.000 1.073 80 E CA -0.405 55.913 56.400 -0.137 0.000 0.894 80 E CB 0.987 30.568 29.700 -0.199 0.000 1.008 80 E HN -0.019 nan 8.360 nan 0.000 0.420 81 K N 1.609 122.018 120.400 0.016 0.000 2.482 81 K HA 0.503 4.819 4.320 -0.006 0.000 0.257 81 K C -0.342 176.286 176.600 0.047 0.000 0.969 81 K CA -0.810 55.505 56.287 0.047 0.000 0.842 81 K CB 1.924 34.461 32.500 0.062 0.000 1.359 81 K HN 0.749 nan 8.250 nan 0.000 0.441 82 I N -2.173 118.422 120.570 0.041 0.000 2.646 82 I HA 0.640 4.806 4.170 -0.006 0.000 0.299 82 I C -0.486 175.646 176.117 0.025 0.000 1.036 82 I CA -0.546 60.769 61.300 0.025 0.000 1.074 82 I CB 2.339 40.337 38.000 -0.002 0.000 1.258 82 I HN 0.254 nan 8.210 nan 0.000 0.430 83 S N 4.890 120.607 115.700 0.027 0.000 2.569 83 S HA 0.670 5.137 4.470 -0.006 0.000 0.280 83 S C -0.602 174.005 174.600 0.011 0.000 1.111 83 S CA -0.872 57.339 58.200 0.018 0.000 0.887 83 S CB 2.059 65.276 63.200 0.027 0.000 1.095 83 S HN 0.622 nan 8.310 nan 0.000 0.476 84 M N 1.897 121.494 119.600 -0.004 0.000 2.444 84 M HA 0.502 4.979 4.480 -0.006 0.000 0.319 84 M C -1.024 175.265 176.300 -0.018 0.000 1.183 84 M CA -0.524 54.771 55.300 -0.009 0.000 1.032 84 M CB 0.762 33.352 32.600 -0.018 0.000 1.569 84 M HN 0.392 nan 8.290 nan 0.000 0.468 85 L N 1.297 122.509 121.223 -0.018 0.000 2.292 85 L HA 0.241 4.577 4.340 -0.006 0.000 0.284 85 L C 0.890 177.730 176.870 -0.051 0.000 1.065 85 L CA -0.211 54.609 54.840 -0.032 0.000 0.806 85 L CB 1.204 43.252 42.059 -0.018 0.000 1.175 85 L HN 0.775 nan 8.230 nan 0.000 0.431 86 E N 2.473 122.628 120.200 -0.075 0.000 2.075 86 E HA -0.009 4.338 4.350 -0.006 0.000 0.190 86 E C -0.005 176.544 176.600 -0.085 0.000 0.969 86 E CA 0.904 57.260 56.400 -0.074 0.000 0.815 86 E CB 0.527 30.173 29.700 -0.090 0.000 0.776 86 E HN 0.434 nan 8.360 nan 0.000 0.457 87 K N -0.473 119.864 120.400 -0.106 0.000 2.562 87 K HA 0.429 4.745 4.320 -0.006 0.000 0.267 87 K C -1.815 174.644 176.600 -0.235 0.000 0.938 87 K CA -0.361 55.796 56.287 -0.216 0.000 0.840 87 K CB 1.225 33.547 32.500 -0.296 0.000 1.390 87 K HN 0.046 nan 8.250 nan 0.000 0.428 88 I N 3.992 124.358 120.570 -0.339 0.000 2.412 88 I HA 0.384 4.551 4.170 -0.006 0.000 0.296 88 I C -0.960 174.931 176.117 -0.377 0.000 0.987 88 I CA -0.884 60.306 61.300 -0.182 0.000 1.180 88 I CB 1.091 39.038 38.000 -0.088 0.000 1.340 88 I HN 0.544 nan 8.210 nan 0.000 0.455 89 Y N 6.382 126.755 120.300 0.122 0.000 2.363 89 Y HA 0.511 5.058 4.550 -0.005 0.000 0.325 89 Y C -0.124 175.988 175.900 0.354 0.000 0.984 89 Y CA -0.554 57.654 58.100 0.179 0.000 1.248 89 Y CB 1.059 39.593 38.460 0.123 0.000 1.116 89 Y HN 0.303 nan 8.280 nan 0.000 0.470 90 I N 3.242 124.021 120.570 0.348 0.000 2.385 90 I HA 0.163 4.330 4.170 -0.006 0.000 0.294 90 I C 0.420 176.636 176.117 0.166 0.000 0.988 90 I CA -0.964 60.467 61.300 0.218 0.000 1.265 90 I CB 0.858 38.921 38.000 0.105 0.000 1.388 90 I HN 0.588 nan 8.210 nan 0.000 0.480 91 H N 8.776 127.639 119.070 -0.345 0.000 3.125 91 H HA 0.009 4.562 4.556 -0.006 0.000 0.310 91 H C -1.560 173.671 175.328 -0.162 0.000 0.980 91 H CA -1.088 54.526 56.048 -0.723 0.000 1.422 91 H CB 1.154 30.343 29.762 -0.955 0.000 1.432 91 H HN 0.378 nan 8.280 nan 0.000 0.577 92 P HA -0.138 nan 4.420 nan 0.000 0.221 92 P C 0.445 177.879 177.300 0.222 0.000 1.145 92 P CA 1.289 64.474 63.100 0.142 0.000 0.795 92 P CB 0.268 32.022 31.700 0.090 0.000 0.775 93 R N -1.620 119.118 120.500 0.397 0.000 2.586 93 R HA 0.128 4.465 4.340 -0.006 0.000 0.336 93 R C 0.202 176.527 176.300 0.040 0.000 1.060 93 R CA -0.716 55.475 56.100 0.153 0.000 1.079 93 R CB -0.315 30.041 30.300 0.092 0.000 1.317 93 R HN 0.134 nan 8.270 nan 0.000 0.568 94 Y N 2.135 122.433 120.300 -0.004 0.000 2.650 94 Y HA -0.021 4.526 4.550 -0.006 0.000 0.331 94 Y C 0.038 175.939 175.900 0.001 0.000 1.165 94 Y CA -0.647 57.435 58.100 -0.030 0.000 1.473 94 Y CB 0.104 38.602 38.460 0.063 0.000 1.224 94 Y HN -0.093 nan 8.280 nan 0.000 0.533 95 N N 8.711 127.212 118.700 -0.333 0.000 2.868 95 N HA 0.005 4.742 4.740 -0.006 0.000 0.252 95 N C -0.259 174.844 175.510 -0.679 0.000 1.130 95 N CA -0.465 52.285 53.050 -0.500 0.000 1.026 95 N CB -0.238 38.061 38.487 -0.313 0.000 1.335 95 N HN 0.846 nan 8.380 nan 0.000 0.516 96 W N 3.561 124.298 121.300 -0.938 0.000 2.423 96 W HA 0.180 4.837 4.660 -0.005 0.000 0.447 96 W C 0.818 177.129 176.519 -0.346 0.000 0.711 96 W CA -0.656 56.268 57.345 -0.701 0.000 2.283 96 W CB -0.817 28.263 29.460 -0.633 0.000 0.914 96 W HN 0.499 nan 8.180 nan 0.000 0.641 97 E N 3.198 123.157 120.200 -0.402 0.000 2.517 97 E HA -0.391 3.956 4.350 -0.006 0.000 0.251 97 E C 1.277 177.690 176.600 -0.313 0.000 0.990 97 E CA 3.337 59.552 56.400 -0.308 0.000 1.133 97 E CB -0.391 29.138 29.700 -0.286 0.000 1.088 97 E HN 0.432 nan 8.360 nan 0.000 0.516 98 N N -0.252 118.252 118.700 -0.327 0.000 2.197 98 N HA 0.054 4.790 4.740 -0.006 0.000 0.228 98 N C 0.145 175.405 175.510 -0.417 0.000 1.212 98 N CA 0.174 52.969 53.050 -0.425 0.000 0.883 98 N CB 0.771 39.046 38.487 -0.352 0.000 1.107 98 N HN 0.351 nan 8.380 nan 0.000 0.519 99 L N 0.306 121.371 121.223 -0.263 0.000 4.089 99 L HA -0.212 4.125 4.340 -0.006 0.000 0.408 99 L C -0.535 176.377 176.870 0.070 0.000 1.184 99 L CA 0.289 55.102 54.840 -0.046 0.000 0.947 99 L CB -2.163 39.855 42.059 -0.068 0.000 2.066 99 L HN 0.373 nan 8.230 nan 0.000 0.851 100 D N 1.243 121.626 120.400 -0.028 0.000 2.488 100 D HA 0.210 4.846 4.640 -0.006 0.000 0.238 100 D C 0.839 177.162 176.300 0.038 0.000 1.138 100 D CA 0.543 54.547 54.000 0.006 0.000 0.873 100 D CB 0.356 41.116 40.800 -0.067 0.000 1.183 100 D HN 0.270 nan 8.370 nan 0.000 0.458 101 R N 1.771 122.274 120.500 0.004 0.000 3.267 101 R HA -0.207 4.129 4.340 -0.006 0.000 0.254 101 R C -0.778 175.545 176.300 0.038 0.000 0.993 101 R CA 0.457 56.492 56.100 -0.109 0.000 0.670 101 R CB -1.655 28.366 30.300 -0.465 0.000 1.125 101 R HN 0.445 nan 8.270 nan 0.000 0.434 102 D N 1.475 121.955 120.400 0.133 0.000 2.551 102 D HA 0.316 4.953 4.640 -0.006 0.000 0.223 102 D C -0.163 176.135 176.300 -0.004 0.000 1.144 102 D CA 0.117 54.183 54.000 0.110 0.000 1.025 102 D CB 0.100 41.061 40.800 0.268 0.000 1.085 102 D HN 0.409 nan 8.370 nan 0.000 0.506 103 I N 0.838 121.345 120.570 -0.104 0.000 2.827 103 I HA 0.690 4.857 4.170 -0.006 0.000 0.298 103 I C -1.765 174.343 176.117 -0.015 0.000 1.235 103 I CA -0.635 60.660 61.300 -0.009 0.000 1.021 103 I CB 1.793 39.840 38.000 0.079 0.000 1.259 103 I HN 0.245 nan 8.210 nan 0.000 0.427 104 A N 6.909 129.836 122.820 0.177 0.000 2.594 104 A HA 0.806 5.122 4.320 -0.006 0.000 0.295 104 A C -2.143 175.690 177.584 0.414 0.000 1.071 104 A CA -0.526 51.700 52.037 0.316 0.000 0.685 104 A CB 1.716 20.788 19.000 0.121 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.405 105 L N 1.068 122.593 121.223 0.503 0.000 2.342 105 L HA 0.724 5.060 4.340 -0.006 0.000 0.271 105 L C -0.551 176.605 176.870 0.478 0.000 1.008 105 L CA -0.400 54.706 54.840 0.443 0.000 0.818 105 L CB 2.106 44.356 42.059 0.318 0.000 1.296 105 L HN 0.767 nan 8.230 nan 0.000 0.427 106 M N 3.182 123.028 119.600 0.411 0.000 2.204 106 M HA 0.386 4.863 4.480 -0.006 0.000 0.293 106 M C -0.859 175.494 176.300 0.088 0.000 0.994 106 M CA -0.502 54.945 55.300 0.245 0.000 0.925 106 M CB 2.389 35.074 32.600 0.142 0.000 1.577 106 M HN 0.354 nan 8.290 nan 0.000 0.439 107 K N 4.057 124.370 120.400 -0.145 0.000 2.227 107 K HA 0.575 4.892 4.320 -0.006 0.000 0.280 107 K C -1.121 175.285 176.600 -0.323 0.000 1.041 107 K CA -0.461 55.439 56.287 -0.645 0.000 0.905 107 K CB 0.926 32.876 32.500 -0.917 0.000 1.068 107 K HN 0.724 nan 8.250 nan 0.000 0.470 108 L N 4.665 125.708 121.223 -0.300 0.000 2.397 108 L HA 0.135 4.472 4.340 -0.006 0.000 0.271 108 L C 1.573 178.354 176.870 -0.147 0.000 1.148 108 L CA -0.162 54.587 54.840 -0.150 0.000 0.825 108 L CB 0.837 42.843 42.059 -0.089 0.000 1.117 108 L HN 0.784 nan 8.230 nan 0.000 0.456 109 K N 1.283 121.629 120.400 -0.090 0.000 2.097 109 K HA -0.076 4.241 4.320 -0.006 0.000 0.206 109 K C 0.032 176.594 176.600 -0.063 0.000 1.049 109 K CA 1.087 57.332 56.287 -0.071 0.000 0.933 109 K CB 0.311 32.783 32.500 -0.046 0.000 0.717 109 K HN 0.365 nan 8.250 nan 0.000 0.442 110 K N 1.134 121.500 120.400 -0.056 0.000 2.422 110 K HA 0.356 4.673 4.320 -0.006 0.000 0.251 110 K C -2.789 173.781 176.600 -0.049 0.000 0.933 110 K CA -1.849 54.411 56.287 -0.046 0.000 0.798 110 K CB 1.715 34.197 32.500 -0.031 0.000 1.238 110 K HN 0.115 nan 8.250 nan 0.000 0.428 111 P HA 0.139 nan 4.420 nan 0.000 0.271 111 P C -0.314 176.957 177.300 -0.047 0.000 1.216 111 P CA -0.285 62.780 63.100 -0.057 0.000 0.776 111 P CB 0.958 32.613 31.700 -0.076 0.000 0.881 112 V N 2.688 122.590 119.914 -0.020 0.000 2.644 112 V HA 0.538 4.655 4.120 -0.006 0.000 0.295 112 V C -0.010 176.046 176.094 -0.064 0.000 1.053 112 V CA -0.629 61.682 62.300 0.018 0.000 0.987 112 V CB 1.023 32.916 31.823 0.117 0.000 1.006 112 V HN 0.770 nan 8.190 nan 0.000 0.472 113 A N 6.290 129.095 122.820 -0.025 0.000 2.328 113 A HA 0.692 5.009 4.320 -0.006 0.000 0.284 113 A C -0.472 177.185 177.584 0.122 0.000 1.160 113 A CA -0.419 51.572 52.037 -0.076 0.000 0.818 113 A CB 0.052 19.040 19.000 -0.020 0.000 1.087 113 A HN 0.676 nan 8.150 nan 0.000 0.504 114 F N 1.591 121.585 119.950 0.072 0.000 2.444 114 F HA 0.524 5.047 4.527 -0.006 0.000 0.331 114 F C 1.326 177.189 175.800 0.103 0.000 1.167 114 F CA -0.049 58.012 58.000 0.102 0.000 1.262 114 F CB 0.776 39.850 39.000 0.125 0.000 1.196 114 F HN 0.775 nan 8.300 nan 0.000 0.583 115 S N -0.795 115.097 115.700 0.319 0.000 2.800 115 S HA 0.318 4.785 4.470 -0.006 0.000 0.293 115 S C -0.097 174.530 174.600 0.045 0.000 1.209 115 S CA -0.757 57.548 58.200 0.176 0.000 0.884 115 S CB 1.139 64.462 63.200 0.204 0.000 1.244 115 S HN 0.311 nan 8.310 nan 0.000 0.540 116 D N -0.077 120.243 120.400 -0.134 0.000 2.310 116 D HA 0.115 4.751 4.640 -0.006 0.000 0.212 116 D C 0.608 176.549 176.300 -0.597 0.000 0.965 116 D CA 1.326 55.065 54.000 -0.436 0.000 0.879 116 D CB -0.267 40.123 40.800 -0.684 0.000 0.921 116 D HN 0.576 nan 8.370 nan 0.000 0.510 117 Y N -0.768 119.518 120.300 -0.023 0.000 2.430 117 Y HA 0.366 4.913 4.550 -0.005 0.000 0.248 117 Y C 0.678 176.564 175.900 -0.023 0.000 1.108 117 Y CA -0.236 57.835 58.100 -0.048 0.000 1.264 117 Y CB 0.986 39.427 38.460 -0.032 0.000 1.172 117 Y HN -0.198 nan 8.280 nan 0.000 0.520 118 I N 0.577 121.242 120.570 0.158 0.000 2.439 118 I HA 0.350 4.517 4.170 -0.006 0.000 0.283 118 I C -1.258 174.937 176.117 0.129 0.000 1.023 118 I CA -0.504 60.893 61.300 0.162 0.000 1.100 118 I CB 1.459 39.603 38.000 0.241 0.000 1.238 118 I HN 0.053 nan 8.210 nan 0.000 0.445 119 H N 7.263 126.262 119.070 -0.118 0.000 3.086 119 H HA 0.407 4.959 4.556 -0.006 0.000 0.353 119 H C -2.908 172.355 175.328 -0.108 0.000 1.134 119 H CA -1.041 54.820 56.048 -0.311 0.000 1.248 119 H CB 3.071 32.733 29.762 -0.167 0.000 1.878 119 H HN 0.218 nan 8.280 nan 0.000 0.527 120 P HA 0.102 nan 4.420 nan 0.000 0.274 120 P C -0.577 176.726 177.300 0.005 0.000 1.231 120 P CA -0.273 62.714 63.100 -0.189 0.000 0.790 120 P CB 1.830 33.339 31.700 -0.318 0.000 0.951 121 V N 2.829 122.684 119.914 -0.099 0.000 2.837 121 V HA 0.265 4.382 4.120 -0.006 0.000 0.310 121 V C -0.056 175.839 176.094 -0.332 0.000 1.059 121 V CA -0.442 61.526 62.300 -0.553 0.000 1.004 121 V CB 1.303 32.473 31.823 -1.087 0.000 1.045 121 V HN 0.701 nan 8.190 nan 0.000 0.465 122 C N 5.021 124.075 119.300 -0.410 0.000 2.459 122 C HA 0.513 4.970 4.460 -0.006 0.000 0.374 122 C C 0.155 175.094 174.990 -0.085 0.000 1.241 122 C CA -0.833 58.002 59.018 -0.305 0.000 2.352 122 C CB 0.173 27.489 27.740 -0.706 0.000 2.490 122 C HN 0.727 nan 8.230 nan 0.000 0.583 123 L N 4.284 125.554 121.223 0.079 0.000 2.322 123 L HA 0.429 4.765 4.340 -0.006 0.000 0.279 123 L C -1.848 175.239 176.870 0.361 0.000 1.036 123 L CA -1.394 53.562 54.840 0.194 0.000 0.807 123 L CB 1.419 43.561 42.059 0.137 0.000 1.226 123 L HN 0.463 nan 8.230 nan 0.000 0.433 124 P HA 0.093 nan 4.420 nan 0.000 0.272 124 P C -1.524 175.880 177.300 0.172 0.000 1.223 124 P CA -0.328 62.867 63.100 0.157 0.000 0.784 124 P CB 0.967 32.686 31.700 0.032 0.000 0.923 125 D N -0.133 120.247 120.400 -0.034 0.000 2.494 125 D HA 0.274 4.910 4.640 -0.006 0.000 0.259 125 D C 1.506 177.632 176.300 -0.290 0.000 1.109 125 D CA -0.954 53.066 54.000 0.034 0.000 1.040 125 D CB 0.896 41.703 40.800 0.012 0.000 1.175 125 D HN 0.223 nan 8.370 nan 0.000 0.584 126 R N -0.130 120.280 120.500 -0.150 0.000 2.112 126 R HA -0.249 4.088 4.340 -0.006 0.000 0.242 126 R C 1.586 177.628 176.300 -0.430 0.000 1.137 126 R CA 1.983 57.861 56.100 -0.372 0.000 0.944 126 R CB -0.226 30.079 30.300 0.008 0.000 0.857 126 R HN 0.635 nan 8.270 nan 0.000 0.435 127 E N -0.296 119.751 120.200 -0.255 0.000 2.106 127 E HA -0.075 4.272 4.350 -0.006 0.000 0.192 127 E C 0.172 176.596 176.600 -0.294 0.000 0.984 127 E CA 1.053 57.318 56.400 -0.226 0.000 0.806 127 E CB -0.070 29.543 29.700 -0.146 0.000 0.750 127 E HN 0.314 nan 8.360 nan 0.000 0.458 128 T N 1.655 115.987 114.554 -0.371 0.000 2.793 128 T HA 0.078 4.425 4.350 -0.006 0.000 0.289 128 T C 0.977 175.418 174.700 -0.432 0.000 0.956 128 T CA 0.507 62.327 62.100 -0.467 0.000 1.177 128 T CB 0.335 68.743 68.868 -0.767 0.000 0.897 128 T HN 0.232 nan 8.240 nan 0.000 0.533 129 L N 1.420 122.566 121.223 -0.129 0.000 2.143 129 L HA -0.149 4.187 4.340 -0.006 0.000 0.481 129 L C 0.608 177.368 176.870 -0.182 0.000 0.721 129 L CA 0.464 55.278 54.840 -0.043 0.000 3.051 129 L CB -1.017 40.994 42.059 -0.081 0.000 0.790 129 L HN 0.508 nan 8.230 nan 0.000 0.723 130 L N 2.833 123.879 121.223 -0.295 0.000 2.382 130 L HA 0.171 4.508 4.340 -0.006 0.000 0.259 130 L C 0.195 176.807 176.870 -0.430 0.000 1.291 130 L CA 0.705 55.313 54.840 -0.387 0.000 1.176 130 L CB -0.140 41.702 42.059 -0.362 0.000 1.373 130 L HN 0.229 nan 8.230 nan 0.000 0.426 131 Q N 1.325 120.774 119.800 -0.585 0.000 2.359 131 Q HA 0.588 4.925 4.340 -0.006 0.000 0.274 131 Q C -0.421 175.282 176.000 -0.494 0.000 1.074 131 Q CA -0.882 54.526 55.803 -0.658 0.000 0.810 131 Q CB 2.727 30.798 28.738 -1.112 0.000 1.342 131 Q HN 0.524 nan 8.270 nan 0.000 0.427 132 A N 0.696 123.335 122.820 -0.302 0.000 2.540 132 A HA 0.418 4.735 4.320 -0.006 0.000 0.239 132 A C 1.236 178.788 177.584 -0.053 0.000 1.061 132 A CA 1.286 53.224 52.037 -0.164 0.000 0.758 132 A CB -0.632 18.291 19.000 -0.127 0.000 0.991 132 A HN 1.112 nan 8.150 nan 0.000 0.502 133 G N 0.519 109.329 108.800 0.016 0.000 2.268 133 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.240 133 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.240 133 G C 0.090 175.120 174.900 0.215 0.000 1.010 133 G CA 0.392 45.558 45.100 0.110 0.000 0.618 133 G HN 0.797 nan 8.290 nan 0.000 0.516 134 Y N 2.099 122.361 120.300 -0.064 0.000 2.359 134 Y HA 0.541 5.087 4.550 -0.006 0.000 0.330 134 Y C 1.163 177.042 175.900 -0.035 0.000 1.143 134 Y CA -0.588 57.477 58.100 -0.058 0.000 1.318 134 Y CB 0.670 39.081 38.460 -0.082 0.000 1.234 134 Y HN 0.128 nan 8.280 nan 0.000 0.522 135 K N 1.790 122.235 120.400 0.075 0.000 2.110 135 K HA 0.656 4.972 4.320 -0.006 0.000 0.263 135 K C 0.325 176.918 176.600 -0.013 0.000 0.975 135 K CA -0.558 55.747 56.287 0.030 0.000 0.895 135 K CB 1.382 33.874 32.500 -0.013 0.000 1.060 135 K HN 0.859 nan 8.250 nan 0.000 0.448 136 G N 0.966 109.675 108.800 -0.152 0.000 2.788 136 G HA2 0.522 4.479 3.960 -0.006 0.000 0.293 136 G HA3 0.522 4.479 3.960 -0.006 0.000 0.293 136 G C -1.381 173.127 174.900 -0.654 0.000 1.305 136 G CA -0.648 44.073 45.100 -0.631 0.000 1.005 136 G HN 0.515 nan 8.290 nan 0.000 0.496 137 R N -0.484 119.643 120.500 -0.623 0.000 2.534 137 R HA 0.624 4.961 4.340 -0.006 0.000 0.301 137 R C -1.532 174.581 176.300 -0.312 0.000 0.961 137 R CA -0.429 55.488 56.100 -0.305 0.000 0.871 137 R CB 2.043 32.310 30.300 -0.055 0.000 1.170 137 R HN 0.323 nan 8.270 nan 0.000 0.446 138 V N 3.043 122.869 119.914 -0.147 0.000 2.555 138 V HA 0.547 4.664 4.120 -0.006 0.000 0.302 138 V C -0.282 175.811 176.094 -0.002 0.000 1.038 138 V CA -0.661 61.645 62.300 0.010 0.000 0.887 138 V CB 1.933 33.860 31.823 0.173 0.000 0.991 138 V HN 1.001 nan 8.190 nan 0.000 0.434 139 T N 0.325 114.881 114.554 0.004 0.000 2.900 139 T HA 0.949 5.296 4.350 -0.006 0.000 0.295 139 T C -0.215 174.416 174.700 -0.116 0.000 1.044 139 T CA -0.380 61.661 62.100 -0.097 0.000 0.995 139 T CB 2.092 70.873 68.868 -0.145 0.000 1.072 139 T HN 1.453 nan 8.240 nan 0.000 0.473 140 G N -0.086 108.560 108.800 -0.257 0.000 2.338 140 G HA2 0.403 4.360 3.960 -0.006 0.000 0.295 140 G HA3 0.403 4.360 3.960 -0.006 0.000 0.295 140 G C -1.259 173.473 174.900 -0.279 0.000 1.461 140 G CA -0.861 44.112 45.100 -0.212 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.556 141 W N 1.312 122.607 121.300 -0.007 0.000 3.067 141 W HA 0.374 5.032 4.660 -0.004 0.000 0.417 141 W C 1.069 177.577 176.519 -0.018 0.000 1.029 141 W CA -0.072 57.261 57.345 -0.021 0.000 1.992 141 W CB 0.875 30.315 29.460 -0.033 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 0.997 109.885 108.800 0.146 0.000 2.553 142 G HA2 0.026 3.982 3.960 -0.006 0.000 0.278 142 G HA3 0.026 3.982 3.960 -0.006 0.000 0.278 142 G C 0.124 175.070 174.900 0.078 0.000 1.349 142 G CA -0.687 44.474 45.100 0.101 0.000 1.037 142 G HN 0.095 nan 8.290 nan 0.000 0.508 143 N N -0.561 118.177 118.700 0.063 0.000 2.356 143 N HA -0.026 4.710 4.740 -0.006 0.000 0.252 143 N C 1.237 176.774 175.510 0.045 0.000 1.241 143 N CA -0.270 52.811 53.050 0.051 0.000 0.861 143 N CB 1.036 39.550 38.487 0.045 0.000 1.075 143 N HN 0.285 nan 8.380 nan 0.000 0.461 144 L N 0.889 122.136 121.223 0.040 0.000 2.418 144 L HA -0.000 4.336 4.340 -0.006 0.000 0.218 144 L C 0.330 177.219 176.870 0.031 0.000 1.125 144 L CA 0.676 55.536 54.840 0.033 0.000 0.835 144 L CB -0.070 42.007 42.059 0.030 0.000 0.953 144 L HN 0.306 nan 8.230 nan 0.000 0.454 145 K N -1.096 119.323 120.400 0.031 0.000 2.533 145 K HA 0.188 4.504 4.320 -0.006 0.000 0.272 145 K C -0.946 175.672 176.600 0.029 0.000 0.985 145 K CA -0.965 55.340 56.287 0.029 0.000 0.876 145 K CB 1.993 34.508 32.500 0.024 0.000 1.452 145 K HN 0.033 nan 8.250 nan 0.000 0.439 146 E N 2.043 122.260 120.200 0.027 0.000 2.463 146 E HA -0.044 4.303 4.350 -0.006 0.000 0.248 146 E C -0.127 176.488 176.600 0.025 0.000 1.106 146 E CA 0.349 56.766 56.400 0.027 0.000 0.946 146 E CB -0.324 29.390 29.700 0.024 0.000 0.971 146 E HN 0.529 nan 8.360 nan 0.000 0.478 150 G N 2.404 111.222 108.800 0.031 0.000 3.101 150 G HA2 0.417 4.373 3.960 -0.006 0.000 0.272 150 G HA3 0.417 4.373 3.960 -0.006 0.000 0.272 150 G C -0.237 174.688 174.900 0.042 0.000 0.801 150 G CA 0.002 45.122 45.100 0.033 0.000 1.978 150 G HN 0.339 nan 8.290 nan 0.000 0.591 151 Q N 1.686 121.514 119.800 0.047 0.000 2.243 151 Q HA 0.268 4.604 4.340 -0.006 0.000 0.252 151 Q C -2.126 173.919 176.000 0.075 0.000 0.909 151 Q CA -1.618 54.225 55.803 0.066 0.000 0.922 151 Q CB 2.443 31.219 28.738 0.063 0.000 1.215 151 Q HN 0.356 nan 8.270 nan 0.000 0.427 152 P HA 0.047 nan 4.420 nan 0.000 0.275 152 P C 0.363 177.744 177.300 0.134 0.000 1.228 152 P CA -0.014 63.145 63.100 0.099 0.000 0.786 152 P CB 1.310 33.061 31.700 0.084 0.000 0.927 153 S N 1.694 117.447 115.700 0.088 0.000 2.371 153 S HA 0.015 4.482 4.470 -0.006 0.000 0.224 153 S C 0.935 175.600 174.600 0.108 0.000 1.029 153 S CA 0.960 59.209 58.200 0.081 0.000 0.978 153 S CB -0.416 62.812 63.200 0.047 0.000 0.833 153 S HN 0.482 nan 8.310 nan 0.000 0.466 154 V N -0.557 119.393 119.914 0.060 0.000 3.074 154 V HA 0.683 4.800 4.120 -0.006 0.000 0.314 154 V C -0.297 175.720 176.094 -0.129 0.000 1.117 154 V CA -1.501 60.776 62.300 -0.037 0.000 1.014 154 V CB 1.190 32.796 31.823 -0.362 0.000 1.057 154 V HN 0.252 nan 8.190 nan 0.000 0.438 155 L N 2.908 123.920 121.223 -0.351 0.000 2.615 155 L HA 0.205 4.542 4.340 -0.006 0.000 0.284 155 L C 0.269 176.838 176.870 -0.501 0.000 1.237 155 L CA 1.242 55.520 54.840 -0.937 0.000 0.905 155 L CB -0.207 41.307 42.059 -0.908 0.000 1.149 155 L HN 0.852 nan 8.230 nan 0.000 0.499 156 Q N 3.867 123.397 119.800 -0.451 0.000 2.226 156 Q HA 0.607 4.944 4.340 -0.006 0.000 0.256 156 Q C -1.006 174.875 176.000 -0.200 0.000 0.962 156 Q CA -0.508 55.158 55.803 -0.229 0.000 0.887 156 Q CB 2.298 30.953 28.738 -0.139 0.000 1.282 156 Q HN 0.584 nan 8.270 nan 0.000 0.449 157 V N 1.210 121.053 119.914 -0.119 0.000 2.888 157 V HA 0.757 4.874 4.120 -0.006 0.000 0.309 157 V C -1.591 174.481 176.094 -0.036 0.000 1.114 157 V CA -0.653 61.593 62.300 -0.090 0.000 0.940 157 V CB 2.347 34.110 31.823 -0.099 0.000 1.021 157 V HN 0.528 nan 8.190 nan 0.000 0.426 158 V N 6.078 125.981 119.914 -0.018 0.000 2.969 158 V HA 0.654 4.771 4.120 -0.006 0.000 0.304 158 V C -1.325 174.772 176.094 0.006 0.000 1.192 158 V CA -0.668 61.644 62.300 0.020 0.000 0.962 158 V CB 2.663 34.518 31.823 0.053 0.000 1.045 158 V HN 0.989 nan 8.190 nan 0.000 0.428 159 N N 5.903 124.621 118.700 0.030 0.000 2.421 159 N HA 0.736 5.473 4.740 -0.006 0.000 0.285 159 N C -1.191 174.318 175.510 -0.001 0.000 1.027 159 N CA -0.187 52.860 53.050 -0.006 0.000 0.918 159 N CB 1.944 40.450 38.487 0.031 0.000 1.152 159 N HN 0.596 nan 8.380 nan 0.000 0.485 160 L N 2.317 123.492 121.223 -0.079 0.000 2.422 160 L HA 0.544 4.881 4.340 -0.006 0.000 0.264 160 L C -2.459 174.346 176.870 -0.109 0.000 0.984 160 L CA -1.883 52.859 54.840 -0.164 0.000 0.819 160 L CB 3.253 45.302 42.059 -0.016 0.000 1.330 160 L HN 0.263 nan 8.230 nan 0.000 0.410 161 P HA 0.271 nan 4.420 nan 0.000 0.284 161 P C -0.496 176.787 177.300 -0.030 0.000 1.253 161 P CA -0.279 62.762 63.100 -0.100 0.000 0.800 161 P CB 1.265 32.872 31.700 -0.156 0.000 0.961 162 I N 2.108 122.683 120.570 0.008 0.000 2.692 162 I HA 0.073 4.240 4.170 -0.006 0.000 0.284 162 I C 0.674 176.717 176.117 -0.123 0.000 1.159 162 I CA -0.123 61.126 61.300 -0.085 0.000 1.423 162 I CB 0.596 38.479 38.000 -0.195 0.000 1.380 162 I HN 0.066 nan 8.210 nan 0.000 0.580 163 V N 5.127 124.935 119.914 -0.176 0.000 2.630 163 V HA 0.191 4.307 4.120 -0.006 0.000 0.305 163 V C -0.178 175.788 176.094 -0.213 0.000 1.046 163 V CA -0.876 61.278 62.300 -0.244 0.000 0.934 163 V CB 1.802 33.339 31.823 -0.477 0.000 1.003 163 V HN 0.645 nan 8.190 nan 0.000 0.451 164 E N 2.023 122.114 120.200 -0.182 0.000 2.452 164 E HA 0.046 4.393 4.350 -0.006 0.000 0.261 164 E C 1.056 177.585 176.600 -0.119 0.000 0.987 164 E CA 0.215 56.537 56.400 -0.130 0.000 0.926 164 E CB 0.260 29.902 29.700 -0.097 0.000 0.934 164 E HN 0.496 nan 8.360 nan 0.000 0.452 165 R N 3.908 124.367 120.500 -0.069 0.000 2.091 165 R HA -0.132 4.204 4.340 -0.006 0.000 0.238 165 R C -0.854 175.442 176.300 -0.007 0.000 1.136 165 R CA 1.454 57.541 56.100 -0.022 0.000 0.959 165 R CB -0.790 29.518 30.300 0.014 0.000 0.856 165 R HN 0.452 nan 8.270 nan 0.000 0.437 166 P HA -0.116 nan 4.420 nan 0.000 0.217 166 P C 1.191 178.491 177.300 -0.001 0.000 1.150 166 P CA 1.022 64.123 63.100 0.002 0.000 0.832 166 P CB 0.097 31.794 31.700 -0.004 0.000 0.787 167 V N -0.813 119.072 119.914 -0.049 0.000 2.358 167 V HA -0.253 3.863 4.120 -0.006 0.000 0.246 167 V C 2.486 178.531 176.094 -0.081 0.000 1.047 167 V CA 1.846 64.100 62.300 -0.077 0.000 1.035 167 V CB -1.431 30.284 31.823 -0.179 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.193 118.333 118.600 -0.123 0.000 2.432 168 c HA -0.165 4.402 4.570 -0.006 0.000 0.277 168 c C 2.786 177.017 174.090 0.235 0.000 1.249 168 c CA 1.411 57.728 56.329 -0.020 0.000 1.725 168 c CB -0.891 41.566 42.510 -0.088 0.000 2.028 168 c HN 0.605 nan 8.230 nan 0.000 0.477 169 K N 0.886 121.386 120.400 0.168 0.000 2.057 169 K HA -0.210 4.107 4.320 -0.006 0.000 0.207 169 K C 1.443 178.134 176.600 0.153 0.000 1.049 169 K CA 2.121 58.513 56.287 0.174 0.000 0.931 169 K CB -0.340 32.227 32.500 0.112 0.000 0.714 169 K HN 0.372 nan 8.250 nan 0.000 0.440 170 D N -0.301 120.172 120.400 0.122 0.000 2.363 170 D HA -0.048 4.589 4.640 -0.006 0.000 0.220 170 D C 1.445 177.835 176.300 0.151 0.000 0.994 170 D CA 0.782 54.850 54.000 0.113 0.000 0.890 170 D CB 0.201 41.051 40.800 0.084 0.000 0.906 170 D HN 0.307 nan 8.370 nan 0.000 0.530 171 S N -2.191 113.640 115.700 0.219 0.000 2.558 171 S HA 0.074 4.541 4.470 -0.006 0.000 0.217 171 S C 0.826 175.572 174.600 0.244 0.000 0.975 171 S CA -0.113 58.253 58.200 0.276 0.000 0.912 171 S CB 0.371 63.854 63.200 0.472 0.000 0.776 171 S HN 0.099 nan 8.310 nan 0.000 0.526 172 T N 0.037 114.724 114.554 0.221 0.000 2.868 172 T HA 0.459 4.805 4.350 -0.006 0.000 0.306 172 T C -0.171 174.597 174.700 0.112 0.000 1.224 172 T CA -0.825 61.383 62.100 0.180 0.000 1.012 172 T CB 1.592 70.604 68.868 0.241 0.000 1.221 172 T HN 0.102 nan 8.240 nan 0.000 0.499 173 R N 1.690 122.229 120.500 0.064 0.000 2.300 173 R HA 0.326 4.663 4.340 -0.006 0.000 0.199 173 R C 0.464 176.750 176.300 -0.022 0.000 0.920 173 R CA 0.063 56.176 56.100 0.021 0.000 1.046 173 R CB 0.039 30.342 30.300 0.006 0.000 0.984 173 R HN 0.551 nan 8.270 nan 0.000 0.493 174 I N 1.801 122.344 120.570 -0.044 0.000 2.529 174 I HA 0.033 4.199 4.170 -0.006 0.000 0.284 174 I C 0.837 176.894 176.117 -0.101 0.000 1.082 174 I CA -0.240 60.962 61.300 -0.163 0.000 1.406 174 I CB 0.621 38.380 38.000 -0.401 0.000 1.405 174 I HN -0.086 nan 8.210 nan 0.000 0.548 175 R N 7.324 127.749 120.500 -0.124 0.000 2.351 175 R HA 0.259 4.595 4.340 -0.006 0.000 0.318 175 R C -0.288 175.994 176.300 -0.029 0.000 1.055 175 R CA -0.267 55.796 56.100 -0.061 0.000 0.968 175 R CB 0.175 30.428 30.300 -0.077 0.000 0.974 175 R HN 0.619 nan 8.270 nan 0.000 0.439 176 I N 1.183 121.792 120.570 0.065 0.000 2.797 176 I HA 0.550 4.717 4.170 -0.006 0.000 0.310 176 I C -0.118 176.073 176.117 0.123 0.000 0.990 176 I CA -0.614 60.781 61.300 0.158 0.000 1.228 176 I CB 1.967 40.142 38.000 0.293 0.000 1.406 176 I HN 0.629 nan 8.210 nan 0.000 0.534 177 T N -0.854 113.791 114.554 0.152 0.000 2.864 177 T HA 0.342 4.688 4.350 -0.006 0.000 0.289 177 T C 0.261 175.037 174.700 0.127 0.000 1.082 177 T CA -0.664 61.496 62.100 0.100 0.000 1.009 177 T CB 1.624 70.525 68.868 0.054 0.000 1.234 177 T HN 0.623 nan 8.240 nan 0.000 0.526 178 D N 0.567 121.011 120.400 0.074 0.000 2.378 178 D HA -0.030 4.607 4.640 -0.006 0.000 0.222 178 D C 0.970 177.302 176.300 0.053 0.000 0.980 178 D CA 0.490 54.526 54.000 0.060 0.000 0.907 178 D CB -0.091 40.706 40.800 -0.005 0.000 0.899 178 D HN 0.441 nan 8.370 nan 0.000 0.527 179 N N 0.432 119.179 118.700 0.079 0.000 2.449 179 N HA 0.041 4.778 4.740 -0.006 0.000 0.191 179 N C 0.555 176.213 175.510 0.247 0.000 1.161 179 N CA 0.256 53.369 53.050 0.105 0.000 0.863 179 N CB 0.348 38.857 38.487 0.037 0.000 0.980 179 N HN 0.421 nan 8.380 nan 0.000 0.458 180 M N -0.966 118.814 119.600 0.300 0.000 2.618 180 M HA 0.608 5.084 4.480 -0.006 0.000 0.281 180 M C -1.307 175.211 176.300 0.363 0.000 1.267 180 M CA -1.168 54.319 55.300 0.313 0.000 0.845 180 M CB 2.476 35.292 32.600 0.360 0.000 1.732 180 M HN -0.138 nan 8.290 nan 0.000 0.461 181 F N -0.071 119.941 119.950 0.104 0.000 2.662 181 F HA 0.904 5.427 4.527 -0.005 0.000 0.312 181 F C -1.219 174.398 175.800 -0.305 0.000 1.113 181 F CA -1.257 56.688 58.000 -0.092 0.000 0.951 181 F CB 1.000 39.885 39.000 -0.193 0.000 1.344 181 F HN 1.083 nan 8.300 nan 0.000 0.462 182 c N 1.761 120.207 118.600 -0.257 0.000 2.779 182 c HA 1.030 5.597 4.570 -0.006 0.000 0.314 182 c C -0.624 173.350 174.090 -0.194 0.000 1.231 182 c CA -0.029 55.944 56.329 -0.594 0.000 1.652 182 c CB 0.787 42.509 42.510 -1.313 0.000 2.198 182 c HN 1.623 nan 8.230 nan 0.000 0.483 183 A N 1.532 124.305 122.820 -0.079 0.000 2.520 183 A HA 0.735 5.052 4.320 -0.006 0.000 0.298 183 A C -1.503 176.174 177.584 0.155 0.000 1.051 183 A CA -0.448 51.604 52.037 0.024 0.000 0.690 183 A CB 0.639 19.654 19.000 0.025 0.000 1.281 183 A HN 0.904 nan 8.150 nan 0.000 0.402 184 Y N 1.066 121.478 120.300 0.188 0.000 2.326 184 Y HA 0.246 4.793 4.550 -0.006 0.000 0.333 184 Y C 1.521 177.548 175.900 0.212 0.000 1.240 184 Y CA 0.362 58.559 58.100 0.163 0.000 1.365 184 Y CB 1.004 39.518 38.460 0.091 0.000 1.289 184 Y HN 0.740 nan 8.280 nan 0.000 0.548 185 K N 1.250 121.880 120.400 0.384 0.000 2.426 185 K HA 0.035 4.352 4.320 -0.006 0.000 0.193 185 K C -0.033 176.677 176.600 0.183 0.000 1.028 185 K CA 0.077 56.551 56.287 0.312 0.000 1.047 185 K CB 0.040 32.693 32.500 0.254 0.000 0.821 185 K HN 0.596 nan 8.250 nan 0.000 0.513 186 K N 1.115 121.291 120.400 -0.374 0.000 2.734 186 K HA -0.268 4.048 4.320 -0.006 0.000 0.553 186 K C -0.161 176.247 176.600 -0.320 0.000 2.461 186 K CA 1.143 57.101 56.287 -0.548 0.000 1.892 186 K CB -0.167 31.608 32.500 -1.210 0.000 1.781 186 K HN 0.210 nan 8.250 nan 0.000 0.604 187 R N -0.453 119.989 120.500 -0.097 0.000 3.018 187 R HA 0.779 5.116 4.340 -0.006 0.000 0.243 187 R C -0.214 176.229 176.300 0.238 0.000 1.315 187 R CA -0.680 55.489 56.100 0.115 0.000 1.039 187 R CB 2.081 32.409 30.300 0.047 0.000 1.315 187 R HN 0.883 nan 8.270 nan 0.000 0.492 188 G N 0.680 109.589 108.800 0.182 0.000 2.379 188 G HA2 0.263 4.220 3.960 -0.006 0.000 0.609 188 G HA3 0.263 4.220 3.960 -0.006 0.000 0.609 188 G C -2.011 172.972 174.900 0.138 0.000 1.484 188 G CA -0.593 44.604 45.100 0.162 0.000 0.921 188 G HN 0.607 nan 8.290 nan 0.000 0.658 189 D N -0.776 119.693 120.400 0.114 0.000 2.798 189 D HA 0.723 5.360 4.640 -0.006 0.000 0.265 189 D C 0.277 176.641 176.300 0.107 0.000 1.223 189 D CA 0.713 54.782 54.000 0.115 0.000 0.743 189 D CB 1.319 42.164 40.800 0.075 0.000 1.276 189 D HN 1.288 nan 8.370 nan 0.000 0.421 190 A N 0.119 123.009 122.820 0.117 0.000 2.240 190 A HA 0.816 5.132 4.320 -0.006 0.000 0.292 190 A C -0.036 177.579 177.584 0.053 0.000 1.121 190 A CA -0.076 52.015 52.037 0.090 0.000 0.851 190 A CB 0.795 19.847 19.000 0.087 0.000 1.167 190 A HN 0.758 nan 8.150 nan 0.000 0.503 191 c N -1.964 116.666 118.600 0.050 0.000 3.314 191 c HA 0.571 5.138 4.570 -0.006 0.000 0.344 191 c C -0.878 173.248 174.090 0.060 0.000 1.461 191 c CA -0.567 55.792 56.329 0.049 0.000 1.249 191 c CB 0.593 43.132 42.510 0.048 0.000 1.632 191 c HN 0.994 nan 8.230 nan 0.000 0.452 192 E N 0.458 120.695 120.200 0.061 0.000 2.502 192 E HA 0.398 4.744 4.350 -0.006 0.000 0.261 192 E C 1.013 177.657 176.600 0.072 0.000 0.974 192 E CA 2.141 58.584 56.400 0.072 0.000 0.936 192 E CB 0.118 29.854 29.700 0.060 0.000 0.926 192 E HN 1.374 nan 8.360 nan 0.000 0.459 193 G N 3.070 111.920 108.800 0.084 0.000 2.258 193 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.233 193 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.233 193 G C 0.797 175.746 174.900 0.082 0.000 1.006 193 G CA 0.234 45.376 45.100 0.070 0.000 0.620 193 G HN 0.572 nan 8.290 nan 0.000 0.511 194 D N 1.118 121.570 120.400 0.087 0.000 2.333 194 D HA 0.183 4.820 4.640 -0.006 0.000 0.208 194 D C 1.402 177.759 176.300 0.094 0.000 0.984 194 D CA 0.756 54.809 54.000 0.090 0.000 0.873 194 D CB 0.081 40.929 40.800 0.079 0.000 0.935 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.610 115.149 115.700 0.099 0.000 2.558 195 S HA 0.283 4.750 4.470 -0.006 0.000 0.291 195 S C 1.568 176.185 174.600 0.029 0.000 1.306 195 S CA 0.819 59.070 58.200 0.084 0.000 1.056 195 S CB 1.018 64.283 63.200 0.108 0.000 0.836 195 S HN 0.471 nan 8.310 nan 0.000 0.504 196 G N 1.864 110.686 108.800 0.038 0.000 2.241 196 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.244 196 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.244 196 G C 0.434 175.407 174.900 0.122 0.000 0.998 196 G CA -0.053 45.079 45.100 0.052 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.519 197 G N 1.202 110.085 108.800 0.138 0.000 2.594 197 G HA2 0.552 4.508 3.960 -0.006 0.000 0.243 197 G HA3 0.552 4.508 3.960 -0.006 0.000 0.243 197 G C -1.849 173.180 174.900 0.215 0.000 1.229 197 G CA -0.037 45.164 45.100 0.168 0.000 0.843 197 G HN 0.405 nan 8.290 nan 0.000 0.578 198 P HA 0.324 nan 4.420 nan 0.000 0.284 198 P C -1.427 176.043 177.300 0.282 0.000 1.258 198 P CA -0.631 62.619 63.100 0.250 0.000 0.824 198 P CB 1.625 33.445 31.700 0.200 0.000 1.038 199 F N 4.106 124.151 119.950 0.159 0.000 2.347 199 F HA 0.386 4.909 4.527 -0.006 0.000 0.366 199 F C -0.568 175.298 175.800 0.110 0.000 1.107 199 F CA -0.684 57.368 58.000 0.087 0.000 1.058 199 F CB 0.670 39.639 39.000 -0.052 0.000 1.236 199 F HN 0.151 nan 8.300 nan 0.000 0.456 200 V N 4.341 124.219 119.914 -0.061 0.000 2.881 200 V HA 0.715 4.832 4.120 -0.006 0.000 0.316 200 V C -0.639 175.525 176.094 0.117 0.000 1.070 200 V CA -0.910 61.456 62.300 0.110 0.000 0.976 200 V CB 2.042 33.975 31.823 0.183 0.000 1.038 200 V HN 0.803 nan 8.190 nan 0.000 0.446 201 M N 2.645 122.382 119.600 0.229 0.000 2.446 201 M HA 0.519 4.996 4.480 -0.006 0.000 0.294 201 M C -0.896 175.374 176.300 -0.050 0.000 1.158 201 M CA -0.542 54.816 55.300 0.097 0.000 0.899 201 M CB 2.723 35.364 32.600 0.067 0.000 1.687 201 M HN 0.795 nan 8.290 nan 0.000 0.455 202 K N 1.417 121.534 120.400 -0.471 0.000 2.253 202 K HA 0.365 4.682 4.320 -0.006 0.000 0.277 202 K C 0.254 176.625 176.600 -0.382 0.000 1.053 202 K CA -0.129 55.653 56.287 -0.841 0.000 0.892 202 K CB 1.502 33.076 32.500 -1.544 0.000 1.102 202 K HN 0.760 nan 8.250 nan 0.000 0.469 203 S N 3.799 119.390 115.700 -0.180 0.000 2.154 203 S HA -0.171 4.295 4.470 -0.006 0.000 0.154 203 S C 0.805 175.324 174.600 -0.135 0.000 1.392 203 S CA 1.279 59.423 58.200 -0.093 0.000 2.418 203 S CB -0.415 62.817 63.200 0.054 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 0.730 119.426 118.700 -0.007 0.000 2.300 204 N HA -0.397 4.340 4.740 -0.006 0.000 0.235 204 N C 0.280 175.788 175.510 -0.005 0.000 1.305 204 N CA 1.254 54.312 53.050 0.013 0.000 0.781 204 N CB -1.478 37.043 38.487 0.057 0.000 1.217 204 N HN 0.692 nan 8.380 nan 0.000 0.603 205 N N -1.097 117.575 118.700 -0.048 0.000 2.828 205 N HA -0.192 4.545 4.740 -0.006 0.000 0.248 205 N C -0.922 174.517 175.510 -0.119 0.000 1.044 205 N CA 1.507 54.501 53.050 -0.093 0.000 0.851 205 N CB -0.611 37.847 38.487 -0.048 0.000 1.136 205 N HN 0.602 nan 8.380 nan 0.000 0.572 206 R N -0.851 119.595 120.500 -0.090 0.000 2.540 206 R HA 0.396 4.732 4.340 -0.006 0.000 0.287 206 R C -0.542 175.610 176.300 -0.246 0.000 0.980 206 R CA -0.554 55.465 56.100 -0.135 0.000 0.966 206 R CB 0.608 30.788 30.300 -0.200 0.000 1.106 206 R HN 0.110 nan 8.270 nan 0.000 0.480 207 W N 1.798 122.957 121.300 -0.234 0.000 2.316 207 W HA 0.261 4.918 4.660 -0.005 0.000 0.311 207 W C -0.482 175.712 176.519 -0.542 0.000 1.217 207 W CA 0.055 57.237 57.345 -0.271 0.000 1.199 207 W CB 0.505 29.800 29.460 -0.275 0.000 1.202 207 W HN 0.398 nan 8.180 nan 0.000 0.528 208 Y N 1.421 121.721 120.300 -0.000 0.000 2.409 208 Y HA 0.206 4.753 4.550 -0.005 0.000 0.343 208 Y C 0.175 176.062 175.900 -0.022 0.000 0.973 208 Y CA -1.316 56.754 58.100 -0.049 0.000 1.064 208 Y CB 1.810 40.250 38.460 -0.034 0.000 1.207 208 Y HN 0.316 nan 8.280 nan 0.000 0.452 209 Q N 3.646 123.499 119.800 0.087 0.000 2.361 209 Q HA 0.199 4.536 4.340 -0.006 0.000 0.250 209 Q C -0.017 176.115 176.000 0.220 0.000 1.023 209 Q CA -0.380 55.493 55.803 0.117 0.000 0.915 209 Q CB 0.617 29.383 28.738 0.048 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 2.028 121.799 119.600 0.284 0.000 2.501 210 M HA 0.279 4.755 4.480 -0.006 0.000 0.261 210 M C 0.713 177.221 176.300 0.346 0.000 1.129 210 M CA 0.547 55.993 55.300 0.243 0.000 1.126 210 M CB 0.173 32.856 32.600 0.139 0.000 1.359 210 M HN 0.589 nan 8.290 nan 0.000 0.471 211 G N 0.146 109.216 108.800 0.449 0.000 2.708 211 G HA2 0.735 4.691 3.960 -0.006 0.000 0.289 211 G HA3 0.735 4.691 3.960 -0.006 0.000 0.289 211 G C -1.503 173.607 174.900 0.349 0.000 1.416 211 G CA -0.604 44.729 45.100 0.389 0.000 0.829 211 G HN 0.126 nan 8.290 nan 0.000 0.480 212 I N 0.614 121.356 120.570 0.286 0.000 2.466 212 I HA 0.258 4.425 4.170 -0.006 0.000 0.289 212 I C -0.011 176.239 176.117 0.222 0.000 1.026 212 I CA -1.035 60.420 61.300 0.259 0.000 1.078 212 I CB 2.320 40.431 38.000 0.186 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.020 125.066 119.914 0.220 0.000 2.509 213 V HA -0.061 4.056 4.120 -0.006 0.000 0.297 213 V C 0.940 177.028 176.094 -0.009 0.000 1.014 213 V CA 0.912 63.187 62.300 -0.041 0.000 1.127 213 V CB 0.855 32.705 31.823 0.046 0.000 0.925 213 V HN 0.988 nan 8.190 nan 0.000 0.480 214 S N 5.179 120.819 115.700 -0.100 0.000 3.148 214 S HA 0.306 4.773 4.470 -0.006 0.000 0.246 214 S C 0.019 174.808 174.600 0.314 0.000 1.041 214 S CA 0.027 58.345 58.200 0.197 0.000 0.813 214 S CB 0.498 63.844 63.200 0.243 0.000 0.813 214 S HN 0.879 nan 8.310 nan 0.000 0.546 215 W N -0.209 121.056 121.300 -0.059 0.000 2.923 215 W HA 0.641 5.298 4.660 -0.006 0.000 0.373 215 W C -0.411 176.105 176.519 -0.006 0.000 1.205 215 W CA -0.482 56.827 57.345 -0.060 0.000 1.180 215 W CB 0.295 29.691 29.460 -0.106 0.000 1.477 215 W HN 0.475 nan 8.180 nan 0.000 0.581 216 G N 0.109 109.121 108.800 0.354 0.000 2.430 216 G HA2 0.496 4.453 3.960 -0.006 0.000 0.300 216 G HA3 0.496 4.453 3.960 -0.006 0.000 0.300 216 G C -2.069 173.005 174.900 0.291 0.000 1.330 216 G CA -0.804 44.423 45.100 0.211 0.000 0.813 216 G HN 0.538 nan 8.290 nan 0.000 0.487 220 c N 0.553 119.171 118.600 0.030 0.000 3.370 220 c HA 0.803 5.369 4.570 -0.006 0.000 0.190 220 c C 0.189 174.290 174.090 0.019 0.000 1.647 220 c CA -0.554 55.792 56.329 0.028 0.000 1.277 220 c CB -1.349 41.181 42.510 0.034 0.000 2.037 220 c HN 0.649 nan 8.230 nan 0.000 0.537 221 R N 0.250 120.731 120.500 -0.032 0.000 3.466 221 R HA 0.156 4.492 4.340 -0.006 0.000 0.262 221 R C -2.115 174.137 176.300 -0.080 0.000 0.997 221 R CA -0.732 55.345 56.100 -0.037 0.000 0.978 221 R CB 0.622 30.907 30.300 -0.025 0.000 1.256 221 R HN 0.186 nan 8.270 nan 0.000 0.536 222 D N 0.641 121.008 120.400 -0.055 0.000 2.455 222 D HA 0.234 4.871 4.640 -0.006 0.000 0.241 222 D C 1.377 177.619 176.300 -0.097 0.000 1.138 222 D CA 2.018 55.978 54.000 -0.066 0.000 0.877 222 D CB 0.931 41.719 40.800 -0.021 0.000 1.187 222 D HN 0.765 nan 8.370 nan 0.000 0.451 223 G N 1.369 110.073 108.800 -0.160 0.000 2.184 223 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.264 223 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.264 223 G C 0.363 175.111 174.900 -0.252 0.000 0.975 223 G CA 0.223 45.248 45.100 -0.124 0.000 0.642 223 G HN 0.408 nan 8.290 nan 0.000 0.536 224 K N -0.549 119.572 120.400 -0.467 0.000 2.259 224 K HA 0.744 5.060 4.320 -0.006 0.000 0.249 224 K C -0.923 175.247 176.600 -0.716 0.000 0.942 224 K CA -0.646 55.433 56.287 -0.346 0.000 0.816 224 K CB 1.662 34.096 32.500 -0.109 0.000 1.155 224 K HN 0.194 nan 8.250 nan 0.000 0.428 225 Y N -1.391 118.940 120.300 0.051 0.000 2.545 225 Y HA 0.427 4.974 4.550 -0.006 0.000 0.348 225 Y C 0.842 176.669 175.900 -0.123 0.000 1.002 225 Y CA -1.146 56.917 58.100 -0.063 0.000 1.039 225 Y CB 1.863 40.208 38.460 -0.191 0.000 1.271 225 Y HN 0.678 nan 8.280 nan 0.000 0.467 226 G N 1.253 110.052 108.800 -0.001 0.000 2.432 226 G HA2 0.432 4.389 3.960 -0.006 0.000 0.257 226 G HA3 0.432 4.389 3.960 -0.006 0.000 0.257 226 G C -1.397 173.227 174.900 -0.460 0.000 1.238 226 G CA -0.095 44.915 45.100 -0.151 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.547 227 F N 0.347 119.792 119.950 -0.843 0.000 2.450 227 F HA 0.591 5.114 4.527 -0.006 0.000 0.332 227 F C -0.419 174.746 175.800 -1.058 0.000 1.093 227 F CA -0.418 57.006 58.000 -0.960 0.000 1.003 227 F CB 2.090 40.079 39.000 -1.686 0.000 1.151 227 F HN 0.333 nan 8.300 nan 0.000 0.474 228 Y N -0.272 119.648 120.300 -0.634 0.000 2.512 228 Y HA 0.417 4.964 4.550 -0.006 0.000 0.348 228 Y C 0.107 175.743 175.900 -0.441 0.000 0.990 228 Y CA -1.464 56.258 58.100 -0.630 0.000 1.033 228 Y CB 1.561 39.305 38.460 -1.194 0.000 1.259 228 Y HN 0.389 nan 8.280 nan 0.000 0.461 229 T N 2.386 116.939 114.554 -0.001 0.000 2.870 229 T HA -0.022 4.325 4.350 -0.006 0.000 0.300 229 T C -0.242 174.581 174.700 0.205 0.000 0.989 229 T CA -0.089 62.090 62.100 0.130 0.000 1.139 229 T CB -0.114 68.850 68.868 0.160 0.000 0.920 229 T HN 0.460 nan 8.240 nan 0.000 0.537 230 H N 4.385 123.581 119.070 0.210 0.000 3.067 230 H HA 0.172 4.724 4.556 -0.006 0.000 0.265 230 H C 1.039 176.522 175.328 0.259 0.000 1.234 230 H CA -0.502 55.747 56.048 0.335 0.000 1.452 230 H CB -0.057 29.879 29.762 0.290 0.000 1.527 230 H HN 0.384 nan 8.280 nan 0.000 0.486 231 V N 5.906 126.069 119.914 0.414 0.000 2.287 231 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 231 V C 2.222 178.536 176.094 0.368 0.000 1.053 231 V CA 1.937 64.447 62.300 0.349 0.000 1.027 231 V CB -0.892 31.108 31.823 0.296 0.000 0.646 231 V HN 0.584 nan 8.190 nan 0.000 0.447 232 F N 1.032 121.176 119.950 0.324 0.000 2.126 232 F HA -0.155 4.369 4.527 -0.006 0.000 0.299 232 F C 2.598 178.515 175.800 0.196 0.000 1.096 232 F CA 1.709 59.853 58.000 0.240 0.000 1.255 232 F CB -0.404 38.725 39.000 0.215 0.000 0.997 232 F HN -0.075 nan 8.300 nan 0.000 0.479 233 R N 0.112 120.655 120.500 0.073 0.000 2.159 233 R HA -0.093 4.243 4.340 -0.006 0.000 0.237 233 R C 1.655 177.884 176.300 -0.119 0.000 1.131 233 R CA 1.359 57.331 56.100 -0.212 0.000 0.982 233 R CB -0.426 29.676 30.300 -0.331 0.000 0.868 233 R HN 0.367 nan 8.270 nan 0.000 0.453 234 L N -0.115 121.129 121.223 0.035 0.000 2.769 234 L HA 0.129 4.466 4.340 -0.006 0.000 0.240 234 L C 1.920 178.896 176.870 0.177 0.000 1.163 234 L CA -0.066 54.858 54.840 0.140 0.000 0.962 234 L CB 0.120 42.306 42.059 0.211 0.000 1.258 234 L HN -0.009 nan 8.230 nan 0.000 0.513 235 K N 0.620 121.029 120.400 0.015 0.000 2.147 235 K HA -0.159 4.158 4.320 -0.006 0.000 0.205 235 K C 2.198 178.797 176.600 -0.001 0.000 1.049 235 K CA 0.989 57.283 56.287 0.013 0.000 0.936 235 K CB 0.233 32.701 32.500 -0.053 0.000 0.722 235 K HN 0.034 nan 8.250 nan 0.000 0.446 236 K N -0.335 120.053 120.400 -0.020 0.000 2.103 236 K HA -0.183 4.134 4.320 -0.006 0.000 0.207 236 K C 1.375 178.001 176.600 0.045 0.000 1.048 236 K CA 1.619 57.904 56.287 -0.004 0.000 0.930 236 K CB -0.716 31.784 32.500 0.000 0.000 0.716 236 K HN 0.571 nan 8.250 nan 0.000 0.444 237 W N 1.071 122.351 121.300 -0.034 0.000 2.379 237 W HA -0.016 4.641 4.660 -0.006 0.000 0.307 237 W C 1.659 178.133 176.519 -0.076 0.000 1.200 237 W CA 1.137 58.455 57.345 -0.046 0.000 1.297 237 W CB -0.353 29.107 29.460 -0.000 0.000 1.140 237 W HN 0.108 nan 8.180 nan 0.000 0.507 238 I N 0.525 121.032 120.570 -0.105 0.000 2.163 238 I HA -0.373 3.794 4.170 -0.006 0.000 0.243 238 I C 2.517 178.353 176.117 -0.468 0.000 1.085 238 I CA 1.943 63.015 61.300 -0.379 0.000 1.347 238 I CB -0.871 37.083 38.000 -0.077 0.000 1.044 238 I HN 0.064 nan 8.210 nan 0.000 0.408 239 Q N 1.362 120.997 119.800 -0.276 0.000 2.084 239 Q HA -0.246 4.091 4.340 -0.006 0.000 0.202 239 Q C 2.120 177.937 176.000 -0.304 0.000 0.978 239 Q CA 1.853 57.502 55.803 -0.257 0.000 0.844 239 Q CB -0.258 28.396 28.738 -0.139 0.000 0.898 239 Q HN 0.364 nan 8.270 nan 0.000 0.426 240 K N -0.861 119.364 120.400 -0.292 0.000 2.032 240 K HA -0.135 4.181 4.320 -0.006 0.000 0.209 240 K C 1.812 178.210 176.600 -0.337 0.000 1.048 240 K CA 1.622 57.753 56.287 -0.260 0.000 0.927 240 K CB -0.149 32.238 32.500 -0.188 0.000 0.712 240 K HN 0.148 nan 8.250 nan 0.000 0.441 241 V N 1.762 121.336 119.914 -0.566 0.000 2.295 241 V HA -0.256 3.861 4.120 -0.006 0.000 0.246 241 V C 2.378 178.140 176.094 -0.552 0.000 1.049 241 V CA 1.868 63.826 62.300 -0.571 0.000 1.024 241 V CB -0.334 30.848 31.823 -1.069 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 I N 0.078 120.154 120.570 -0.824 0.000 2.226 242 I HA -0.221 3.946 4.170 -0.006 0.000 0.245 242 I C 2.249 178.161 176.117 -0.342 0.000 1.100 242 I CA 1.529 62.296 61.300 -0.889 0.000 1.374 242 I CB -0.472 36.951 38.000 -0.960 0.000 1.057 242 I HN 0.338 nan 8.210 nan 0.000 0.413 243 D N 0.466 120.697 120.400 -0.281 0.000 2.117 243 D HA -0.168 4.469 4.640 -0.006 0.000 0.198 243 D C 2.241 178.433 176.300 -0.180 0.000 0.982 243 D CA 1.177 55.072 54.000 -0.176 0.000 0.828 243 D CB -0.255 40.448 40.800 -0.161 0.000 0.967 243 D HN 0.406 nan 8.370 nan 0.000 0.464 244 Q N -0.997 118.642 119.800 -0.267 0.000 2.172 244 Q HA -0.037 4.300 4.340 -0.006 0.000 0.200 244 Q C 0.868 176.465 176.000 -0.672 0.000 0.964 244 Q CA 0.840 56.342 55.803 -0.502 0.000 0.855 244 Q CB 0.104 28.422 28.738 -0.700 0.000 0.918 244 Q HN 0.319 nan 8.270 nan 0.000 0.444 245 F N -0.943 118.985 119.950 -0.038 0.000 2.683 245 F HA 0.302 4.826 4.527 -0.005 0.000 0.306 245 F C 1.212 177.166 175.800 0.255 0.000 1.102 245 F CA -0.576 57.488 58.000 0.107 0.000 1.244 245 F CB 0.185 39.255 39.000 0.115 0.000 1.029 245 F HN -0.097 nan 8.300 nan 0.000 0.545 246 G N 0.000 108.995 108.800 0.325 0.000 5.446 246 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 246 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 246 G CA 0.000 45.335 45.100 0.391 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925