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 1lhd_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL 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 0.000 176.150 176.117 0.056 0.000 1.063 16 I CA 0.000 61.335 61.300 0.059 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.753 125.706 119.914 0.065 0.000 2.427 17 V HA 0.460 4.526 4.120 -0.089 0.000 0.286 17 V C 0.742 176.874 176.094 0.063 0.000 1.034 17 V CA -0.310 62.025 62.300 0.058 0.000 0.893 17 V CB 1.373 33.231 31.823 0.058 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.396 121.626 120.200 0.050 0.000 2.637 18 E HA -0.169 4.128 4.350 -0.089 0.000 0.265 18 E C 0.493 177.124 176.600 0.051 0.000 1.073 18 E CA 0.972 57.400 56.400 0.047 0.000 0.778 18 E CB -1.228 28.504 29.700 0.054 0.000 1.362 18 E HN 0.994 nan 8.360 nan 0.000 0.413 19 G N -0.628 108.197 108.800 0.042 0.000 2.642 19 G HA2 0.658 4.565 3.960 -0.089 0.000 0.291 19 G HA3 0.658 4.565 3.960 -0.089 0.000 0.291 19 G C -0.364 174.546 174.900 0.017 0.000 1.345 19 G CA -0.068 45.051 45.100 0.032 0.000 1.043 19 G HN 0.068 nan 8.290 nan 0.000 0.528 20 S N -0.683 115.019 115.700 0.005 0.000 2.569 20 S HA 0.413 4.830 4.470 -0.089 0.000 0.280 20 S C -1.415 173.176 174.600 -0.016 0.000 1.111 20 S CA -0.635 57.566 58.200 0.001 0.000 0.887 20 S CB 1.842 65.046 63.200 0.006 0.000 1.095 20 S HN 0.521 nan 8.310 nan 0.000 0.476 21 D N 2.370 122.766 120.400 -0.006 0.000 2.493 21 D HA 0.362 4.949 4.640 -0.089 0.000 0.240 21 D C 0.395 176.698 176.300 0.006 0.000 1.142 21 D CA 0.376 54.373 54.000 -0.005 0.000 0.872 21 D CB 0.480 41.300 40.800 0.034 0.000 1.173 21 D HN 0.632 nan 8.370 nan 0.000 0.467 22 A N 3.055 125.871 122.820 -0.006 0.000 2.366 22 A HA 0.179 4.445 4.320 -0.089 0.000 0.249 22 A C 0.571 178.215 177.584 0.100 0.000 1.084 22 A CA -0.285 51.754 52.037 0.004 0.000 0.794 22 A CB 0.343 19.312 19.000 -0.052 0.000 1.034 22 A HN 0.559 nan 8.150 nan 0.000 0.491 23 E N 0.309 120.512 120.200 0.005 0.000 2.318 23 E HA 0.296 4.593 4.350 -0.089 0.000 0.265 23 E C -0.278 176.265 176.600 -0.095 0.000 1.069 23 E CA -0.714 55.664 56.400 -0.036 0.000 0.893 23 E CB 0.720 30.388 29.700 -0.053 0.000 1.076 23 E HN 0.476 nan 8.360 nan 0.000 0.414 24 I N 1.680 122.140 120.570 -0.183 0.000 2.710 24 I HA -0.053 4.064 4.170 -0.089 0.000 0.286 24 I C 1.463 177.537 176.117 -0.071 0.000 1.181 24 I CA 1.019 62.206 61.300 -0.188 0.000 1.430 24 I CB -0.454 37.456 38.000 -0.151 0.000 1.367 24 I HN 0.941 nan 8.210 nan 0.000 0.577 25 G N 5.258 114.041 108.800 -0.028 0.000 2.168 25 G HA2 -0.341 3.566 3.960 -0.089 0.000 0.257 25 G HA3 -0.341 3.566 3.960 -0.089 0.000 0.257 25 G C 0.995 175.736 174.900 -0.265 0.000 0.997 25 G CA 0.666 45.705 45.100 -0.103 0.000 0.708 25 G HN 0.645 nan 8.290 nan 0.000 0.520 26 M N -0.151 119.288 119.600 -0.268 0.000 2.175 26 M HA 0.054 4.481 4.480 -0.089 0.000 0.264 26 M C 0.807 176.706 176.300 -0.670 0.000 1.063 26 M CA 1.923 57.003 55.300 -0.365 0.000 1.119 26 M CB 0.161 32.613 32.600 -0.247 0.000 1.377 26 M HN 0.220 nan 8.290 nan 0.000 0.415 27 S N 0.638 115.900 115.700 -0.730 0.000 2.112 27 S HA 0.273 4.690 4.470 -0.089 0.000 0.151 27 S C -2.004 171.955 174.600 -1.068 0.000 1.723 27 S CA -0.984 56.492 58.200 -1.207 0.000 1.263 27 S CB 0.831 63.588 63.200 -0.739 0.000 1.194 27 S HN 0.278 nan 8.310 nan 0.000 0.419 28 P HA -0.015 nan 4.420 nan 0.000 0.236 28 P C 0.321 177.481 177.300 -0.234 0.000 1.172 28 P CA 0.498 63.316 63.100 -0.470 0.000 0.759 28 P CB -0.324 31.186 31.700 -0.317 0.000 0.843 29 W N -1.587 119.698 121.300 -0.025 0.000 2.993 29 W HA 0.428 5.040 4.660 -0.080 0.000 0.290 29 W C 0.606 177.149 176.519 0.040 0.000 1.203 29 W CA -0.504 56.835 57.345 -0.009 0.000 1.582 29 W CB -1.338 28.097 29.460 -0.041 0.000 1.033 29 W HN -0.214 nan 8.180 nan 0.000 0.594 30 Q N 2.438 122.276 119.800 0.063 0.000 2.263 30 Q HA 0.260 4.546 4.340 -0.089 0.000 0.289 30 Q C -0.680 175.468 176.000 0.247 0.000 1.061 30 Q CA 0.474 56.352 55.803 0.124 0.000 0.927 30 Q CB 0.721 29.403 28.738 -0.094 0.000 1.154 30 Q HN 0.126 nan 8.270 nan 0.000 0.378 31 V N 5.539 125.636 119.914 0.306 0.000 2.680 31 V HA 0.456 4.523 4.120 -0.089 0.000 0.309 31 V C -0.311 176.011 176.094 0.380 0.000 1.052 31 V CA -0.901 61.579 62.300 0.300 0.000 0.908 31 V CB 1.888 33.849 31.823 0.231 0.000 1.001 31 V HN 0.925 nan 8.190 nan 0.000 0.431 32 M N 4.717 124.470 119.600 0.255 0.000 2.238 32 M HA 0.588 5.015 4.480 -0.089 0.000 0.350 32 M C -1.610 174.778 176.300 0.146 0.000 1.138 32 M CA -0.516 54.879 55.300 0.158 0.000 1.040 32 M CB 1.149 33.621 32.600 -0.213 0.000 1.639 32 M HN 0.549 nan 8.290 nan 0.000 0.451 33 L N 5.597 126.921 121.223 0.168 0.000 2.275 33 L HA 0.508 4.795 4.340 -0.089 0.000 0.288 33 L C -1.265 175.716 176.870 0.186 0.000 1.046 33 L CA -0.382 54.548 54.840 0.149 0.000 0.805 33 L CB 1.104 43.230 42.059 0.111 0.000 1.193 33 L HN 0.672 nan 8.230 nan 0.000 0.426 34 F N 4.375 124.319 119.950 -0.010 0.000 2.539 34 F HA 0.512 4.997 4.527 -0.070 0.000 0.318 34 F C 0.256 176.041 175.800 -0.024 0.000 1.135 34 F CA -0.776 57.206 58.000 -0.030 0.000 0.915 34 F CB 1.131 40.100 39.000 -0.053 0.000 1.176 34 F HN 0.494 nan 8.300 nan 0.000 0.440 35 R N 2.062 122.295 120.500 -0.445 0.000 2.523 35 R HA 0.585 4.872 4.340 -0.089 0.000 0.216 35 R C -0.564 175.469 176.300 -0.444 0.000 1.279 35 R CA -0.402 55.511 56.100 -0.312 0.000 1.015 35 R CB -0.320 29.856 30.300 -0.207 0.000 1.756 35 R HN 0.538 nan 8.270 nan 0.000 0.528 36 S N 2.266 117.900 115.700 -0.110 0.000 2.670 36 S HA 0.090 4.506 4.470 -0.089 0.000 0.308 36 S C -1.791 172.748 174.600 -0.101 0.000 1.232 36 S CA -0.876 57.269 58.200 -0.092 0.000 1.126 36 S CB -0.492 62.673 63.200 -0.057 0.000 0.897 36 S HN 0.462 nan 8.310 nan 0.000 0.508 37 P HA 0.200 nan 4.420 nan 0.000 0.284 37 P C -0.631 176.536 177.300 -0.222 0.000 1.253 37 P CA -0.640 62.386 63.100 -0.122 0.000 0.800 37 P CB 0.545 32.190 31.700 -0.093 0.000 0.961 38 Q N 2.062 121.725 119.800 -0.227 0.000 2.244 38 Q HA 0.110 4.397 4.340 -0.089 0.000 0.278 38 Q C 0.162 175.851 176.000 -0.519 0.000 1.093 38 Q CA 0.790 56.320 55.803 -0.454 0.000 0.916 38 Q CB 0.061 28.782 28.738 -0.028 0.000 1.159 38 Q HN 0.516 nan 8.270 nan 0.000 0.384 39 E N 1.347 120.964 120.200 -0.971 0.000 2.392 39 E HA 0.264 4.561 4.350 -0.089 0.000 0.281 39 E C -1.451 174.920 176.600 -0.381 0.000 1.088 39 E CA -0.959 55.169 56.400 -0.452 0.000 0.850 39 E CB 0.524 30.093 29.700 -0.218 0.000 1.267 39 E HN 0.397 nan 8.360 nan 0.000 0.438 40 L N 2.922 124.124 121.223 -0.035 0.000 2.500 40 L HA 0.164 4.451 4.340 -0.089 0.000 0.272 40 L C -0.159 176.725 176.870 0.023 0.000 1.149 40 L CA -0.068 54.815 54.840 0.072 0.000 0.897 40 L CB 0.163 42.281 42.059 0.099 0.000 1.178 40 L HN 0.741 nan 8.230 nan 0.000 0.473 41 L N 4.436 125.678 121.223 0.032 0.000 2.121 41 L HA 0.159 4.446 4.340 -0.089 0.000 0.200 41 L C 0.487 177.396 176.870 0.064 0.000 1.077 41 L CA 0.438 55.291 54.840 0.023 0.000 0.766 41 L CB 0.186 42.245 42.059 -0.001 0.000 0.931 41 L HN 0.661 nan 8.230 nan 0.000 0.452 42 c N -2.424 116.234 118.600 0.097 0.000 3.284 42 c HA 0.567 5.084 4.570 -0.089 0.000 0.348 42 c C 0.404 174.610 174.090 0.193 0.000 1.448 42 c CA -1.026 55.375 56.329 0.120 0.000 1.223 42 c CB 0.867 43.408 42.510 0.051 0.000 1.588 42 c HN 0.471 nan 8.230 nan 0.000 0.451 43 G N -0.006 108.917 108.800 0.204 0.000 2.557 43 G HA2 0.814 4.721 3.960 -0.089 0.000 0.292 43 G HA3 0.814 4.721 3.960 -0.089 0.000 0.292 43 G C -0.536 174.488 174.900 0.206 0.000 1.237 43 G CA 0.521 45.775 45.100 0.256 0.000 0.978 43 G HN 1.718 nan 8.290 nan 0.000 0.498 44 A N -1.234 121.721 122.820 0.225 0.000 2.483 44 A HA 0.805 5.071 4.320 -0.089 0.000 0.294 44 A C -0.508 177.214 177.584 0.230 0.000 1.077 44 A CA 0.209 52.370 52.037 0.206 0.000 0.633 44 A CB 0.883 19.998 19.000 0.191 0.000 1.318 44 A HN 2.218 nan 8.150 nan 0.000 0.455 45 S N -0.010 115.824 115.700 0.223 0.000 2.546 45 S HA 0.645 5.062 4.470 -0.089 0.000 0.272 45 S C -1.122 173.612 174.600 0.222 0.000 1.140 45 S CA -0.619 57.727 58.200 0.242 0.000 0.920 45 S CB 1.498 64.826 63.200 0.214 0.000 1.083 45 S HN 1.456 nan 8.310 nan 0.000 0.476 46 L N 4.769 126.134 121.223 0.236 0.000 2.281 46 L HA 0.472 4.759 4.340 -0.089 0.000 0.285 46 L C 0.552 177.507 176.870 0.142 0.000 1.074 46 L CA -0.540 54.420 54.840 0.201 0.000 0.817 46 L CB 0.764 42.942 42.059 0.198 0.000 1.168 46 L HN 1.013 nan 8.230 nan 0.000 0.434 47 I N 1.359 122.024 120.570 0.158 0.000 4.035 47 I HA 0.216 4.333 4.170 -0.089 0.000 0.321 47 I C 0.614 176.804 176.117 0.122 0.000 1.289 47 I CA -0.039 61.323 61.300 0.103 0.000 1.236 47 I CB 0.554 38.621 38.000 0.111 0.000 1.076 47 I HN 0.559 nan 8.210 nan 0.000 0.418 48 S N 0.519 116.354 115.700 0.224 0.000 2.661 48 S HA 0.176 4.592 4.470 -0.089 0.000 0.268 48 S C 0.110 174.941 174.600 0.384 0.000 1.162 48 S CA -0.046 58.336 58.200 0.304 0.000 0.817 48 S CB 0.947 64.368 63.200 0.367 0.000 1.141 48 S HN 0.292 nan 8.310 nan 0.000 0.477 49 D N 0.443 121.099 120.400 0.427 0.000 2.263 49 D HA -0.115 4.472 4.640 -0.089 0.000 0.208 49 D C 1.075 177.444 176.300 0.116 0.000 0.971 49 D CA 0.979 55.136 54.000 0.262 0.000 0.867 49 D CB -0.214 40.556 40.800 -0.050 0.000 0.929 49 D HN 0.600 nan 8.370 nan 0.000 0.492 50 R N -1.948 118.591 120.500 0.065 0.000 2.549 50 R HA 0.211 4.498 4.340 -0.089 0.000 0.361 50 R C -0.733 175.343 176.300 -0.374 0.000 0.969 50 R CA -0.408 55.591 56.100 -0.169 0.000 1.158 50 R CB 0.561 30.676 30.300 -0.308 0.000 1.456 50 R HN 0.049 nan 8.270 nan 0.000 0.540 51 W N 0.567 121.933 121.300 0.111 0.000 2.600 51 W HA 0.485 5.092 4.660 -0.088 0.000 0.325 51 W C -0.613 175.976 176.519 0.116 0.000 1.034 51 W CA -0.748 56.659 57.345 0.104 0.000 1.226 51 W CB 1.867 31.371 29.460 0.074 0.000 1.379 51 W HN -0.341 nan 8.180 nan 0.000 0.466 52 V N 5.010 125.143 119.914 0.364 0.000 2.540 52 V HA 0.416 4.483 4.120 -0.089 0.000 0.302 52 V C -0.875 175.398 176.094 0.298 0.000 1.035 52 V CA -1.018 61.447 62.300 0.276 0.000 0.873 52 V CB 1.632 33.577 31.823 0.202 0.000 0.992 52 V HN 0.333 nan 8.190 nan 0.000 0.428 53 L N 4.854 126.230 121.223 0.255 0.000 2.295 53 L HA 0.839 5.125 4.340 -0.089 0.000 0.285 53 L C 0.025 177.019 176.870 0.205 0.000 1.035 53 L CA 1.026 56.010 54.840 0.241 0.000 0.806 53 L CB 1.725 43.912 42.059 0.213 0.000 1.214 53 L HN 0.828 nan 8.230 nan 0.000 0.426 54 T N 2.867 117.535 114.554 0.189 0.000 2.647 54 T HA 0.835 5.131 4.350 -0.089 0.000 0.295 54 T C -1.333 173.420 174.700 0.089 0.000 1.126 54 T CA -0.055 62.123 62.100 0.131 0.000 1.040 54 T CB 1.284 70.215 68.868 0.105 0.000 1.472 54 T HN 0.807 nan 8.240 nan 0.000 0.500 55 A N 0.439 123.262 122.820 0.006 0.000 2.306 55 A HA 0.731 4.998 4.320 -0.089 0.000 0.314 55 A C 1.352 178.835 177.584 -0.168 0.000 1.164 55 A CA 0.194 52.194 52.037 -0.061 0.000 0.822 55 A CB 0.494 19.440 19.000 -0.090 0.000 1.130 55 A HN 1.104 nan 8.150 nan 0.000 0.496 56 A N 1.170 123.827 122.820 -0.272 0.000 2.019 56 A HA -0.153 4.114 4.320 -0.089 0.000 0.219 56 A C 1.748 179.124 177.584 -0.347 0.000 1.164 56 A CA 1.738 53.507 52.037 -0.448 0.000 0.644 56 A CB -0.969 17.455 19.000 -0.960 0.000 0.805 56 A HN 1.093 nan 8.150 nan 0.000 0.449 57 H N -1.875 117.056 119.070 -0.231 0.000 2.561 57 H HA -0.055 4.448 4.556 -0.088 0.000 0.278 57 H C 1.686 177.041 175.328 0.047 0.000 1.014 57 H CA 1.263 57.347 56.048 0.060 0.000 1.211 57 H CB -0.610 29.270 29.762 0.195 0.000 1.365 57 H HN 0.427 nan 8.280 nan 0.000 0.594 58 c N 1.118 119.537 118.600 -0.301 0.000 2.450 58 c HA 0.183 4.700 4.570 -0.089 0.000 0.279 58 c C 1.573 175.629 174.090 -0.057 0.000 1.335 58 c CA -0.119 56.097 56.329 -0.188 0.000 1.749 58 c CB -0.526 41.881 42.510 -0.171 0.000 1.963 58 c HN 0.354 nan 8.230 nan 0.000 0.501 59 L N 0.336 121.532 121.223 -0.045 0.000 2.365 59 L HA 0.428 4.715 4.340 -0.089 0.000 0.267 59 L C 0.722 177.586 176.870 -0.010 0.000 1.033 59 L CA -0.203 54.624 54.840 -0.021 0.000 0.802 59 L CB 0.734 42.783 42.059 -0.016 0.000 1.267 59 L HN 0.141 nan 8.230 nan 0.000 0.457 60 T N -3.459 111.072 114.554 -0.037 0.000 2.881 60 T HA 0.173 4.470 4.350 -0.089 0.000 0.278 60 T C 0.910 175.587 174.700 -0.039 0.000 0.982 60 T CA -0.737 61.339 62.100 -0.041 0.000 0.989 60 T CB 1.210 70.054 68.868 -0.041 0.000 1.058 60 T HN 0.676 nan 8.240 nan 0.000 0.529 61 E N 1.210 121.382 120.200 -0.047 0.000 2.153 61 E HA -0.215 4.082 4.350 -0.089 0.000 0.194 61 E C 1.495 178.077 176.600 -0.030 0.000 0.988 61 E CA 1.219 57.593 56.400 -0.043 0.000 0.811 61 E CB -0.776 28.887 29.700 -0.062 0.000 0.746 61 E HN 0.762 nan 8.360 nan 0.000 0.466 62 N N 0.898 119.579 118.700 -0.032 0.000 2.453 62 N HA -0.089 4.597 4.740 -0.089 0.000 0.183 62 N C 0.714 176.210 175.510 -0.023 0.000 1.041 62 N CA 0.867 53.902 53.050 -0.026 0.000 0.900 62 N CB 0.065 38.536 38.487 -0.028 0.000 0.961 62 N HN 0.195 nan 8.380 nan 0.000 0.443 63 D N 0.369 120.753 120.400 -0.027 0.000 2.333 63 D HA 0.095 4.682 4.640 -0.089 0.000 0.208 63 D C 0.600 176.884 176.300 -0.026 0.000 0.984 63 D CA 0.488 54.469 54.000 -0.032 0.000 0.873 63 D CB 0.679 41.456 40.800 -0.038 0.000 0.935 63 D HN 0.221 nan 8.370 nan 0.000 0.521 64 L N 0.269 121.487 121.223 -0.008 0.000 2.319 64 L HA 0.527 4.814 4.340 -0.089 0.000 0.267 64 L C -0.797 176.102 176.870 0.047 0.000 1.011 64 L CA -1.018 53.832 54.840 0.017 0.000 0.818 64 L CB 1.895 43.965 42.059 0.018 0.000 1.316 64 L HN -0.239 nan 8.230 nan 0.000 0.432 65 L N 1.489 122.770 121.223 0.096 0.000 2.431 65 L HA 0.613 4.899 4.340 -0.089 0.000 0.266 65 L C -0.625 176.320 176.870 0.124 0.000 0.978 65 L CA -0.515 54.395 54.840 0.117 0.000 0.822 65 L CB 2.335 44.511 42.059 0.195 0.000 1.310 65 L HN 0.342 nan 8.230 nan 0.000 0.409 66 V N 1.873 121.837 119.914 0.084 0.000 2.483 66 V HA 0.744 4.810 4.120 -0.089 0.000 0.295 66 V C -0.517 175.611 176.094 0.056 0.000 1.035 66 V CA -0.589 61.762 62.300 0.085 0.000 0.896 66 V CB 1.693 33.570 31.823 0.090 0.000 0.986 66 V HN 0.772 nan 8.190 nan 0.000 0.447 67 R N 6.056 126.581 120.500 0.042 0.000 2.371 67 R HA 0.674 4.961 4.340 -0.089 0.000 0.312 67 R C -0.969 175.361 176.300 0.050 0.000 0.980 67 R CA -0.489 55.608 56.100 -0.005 0.000 0.867 67 R CB 1.661 31.880 30.300 -0.134 0.000 1.163 67 R HN 0.796 nan 8.270 nan 0.000 0.492 68 I N 0.787 121.404 120.570 0.079 0.000 2.412 68 I HA 0.474 4.590 4.170 -0.089 0.000 0.296 68 I C 0.986 177.170 176.117 0.112 0.000 0.987 68 I CA -0.616 60.758 61.300 0.124 0.000 1.180 68 I CB 1.900 39.986 38.000 0.143 0.000 1.340 68 I HN 0.902 nan 8.210 nan 0.000 0.455 69 G N 3.910 112.793 108.800 0.139 0.000 2.144 69 G HA2 -0.196 3.710 3.960 -0.089 0.000 0.218 69 G HA3 -0.196 3.710 3.960 -0.089 0.000 0.218 69 G C 0.082 175.038 174.900 0.094 0.000 0.988 69 G CA -0.533 44.651 45.100 0.139 0.000 0.659 69 G HN 0.615 nan 8.290 nan 0.000 0.522 70 K N -0.925 119.564 120.400 0.147 0.000 2.202 70 K HA 0.545 4.812 4.320 -0.089 0.000 0.264 70 K C 0.760 177.585 176.600 0.375 0.000 1.010 70 K CA -0.157 56.227 56.287 0.161 0.000 0.940 70 K CB 1.098 33.597 32.500 -0.001 0.000 0.983 70 K HN 0.352 nan 8.250 nan 0.000 0.475 71 H N -0.233 118.946 119.070 0.180 0.000 2.067 71 H HA 0.119 4.609 4.556 -0.110 0.000 0.220 71 H C 0.081 175.588 175.328 0.298 0.000 0.883 71 H CA 0.253 56.424 56.048 0.204 0.000 1.042 71 H CB 0.439 30.211 29.762 0.016 0.000 1.305 71 H HN 0.478 nan 8.280 nan 0.000 0.430 72 S N 0.821 116.582 115.700 0.101 0.000 2.564 72 S HA 0.108 4.525 4.470 -0.089 0.000 0.278 72 S C 1.468 175.993 174.600 -0.126 0.000 1.333 72 S CA -0.201 57.998 58.200 -0.001 0.000 1.048 72 S CB 0.802 63.993 63.200 -0.016 0.000 0.900 72 S HN 0.537 nan 8.310 nan 0.000 0.505 73 R N 2.011 122.430 120.500 -0.135 0.000 2.055 73 R HA -0.070 4.217 4.340 -0.089 0.000 0.228 73 R C 1.975 178.085 176.300 -0.316 0.000 1.143 73 R CA 2.165 58.028 56.100 -0.396 0.000 0.945 73 R CB -0.896 29.355 30.300 -0.081 0.000 0.841 73 R HN 0.815 nan 8.270 nan 0.000 0.429 74 T N -2.009 112.459 114.554 -0.144 0.000 3.037 74 T HA 0.230 4.527 4.350 -0.089 0.000 0.251 74 T C 0.630 175.284 174.700 -0.078 0.000 1.079 74 T CA -0.348 61.701 62.100 -0.085 0.000 1.067 74 T CB 0.098 68.953 68.868 -0.021 0.000 0.948 74 T HN -0.008 nan 8.240 nan 0.000 0.496 75 R N 0.997 121.449 120.500 -0.080 0.000 2.539 75 R HA 0.530 4.817 4.340 -0.089 0.000 0.275 75 R C -0.263 176.004 176.300 -0.055 0.000 1.077 75 R CA -0.770 55.300 56.100 -0.050 0.000 1.097 75 R CB 0.021 30.291 30.300 -0.051 0.000 1.018 75 R HN 0.395 nan 8.270 nan 0.000 0.483 76 Y N 0.796 121.019 120.300 -0.128 0.000 2.540 76 Y HA 0.357 4.880 4.550 -0.045 0.000 0.371 76 Y C 1.101 176.936 175.900 -0.107 0.000 1.337 76 Y CA -0.302 57.713 58.100 -0.141 0.000 1.590 76 Y CB 0.694 39.081 38.460 -0.122 0.000 1.676 76 Y HN 0.495 nan 8.280 nan 0.000 0.614 77 R N -1.021 119.043 120.500 -0.727 0.000 3.372 77 R HA 0.170 4.457 4.340 -0.089 0.000 0.150 77 R C 0.363 176.457 176.300 -0.344 0.000 0.739 77 R CA 0.370 56.100 56.100 -0.616 0.000 1.041 77 R CB 0.142 30.310 30.300 -0.219 0.000 1.530 77 R HN 0.570 nan 8.270 nan 0.000 0.534 78 N N 0.674 119.241 118.700 -0.221 0.000 2.214 78 N HA 0.116 4.803 4.740 -0.089 0.000 0.214 78 N C 0.870 176.322 175.510 -0.096 0.000 1.132 78 N CA 0.164 53.148 53.050 -0.111 0.000 0.856 78 N CB 1.209 39.660 38.487 -0.059 0.000 1.020 78 N HN 0.348 nan 8.380 nan 0.000 0.509 79 I N -0.114 120.349 120.570 -0.178 0.000 3.136 79 I HA 0.129 4.245 4.170 -0.089 0.000 0.262 79 I C 0.166 176.238 176.117 -0.075 0.000 1.132 79 I CA 0.058 61.263 61.300 -0.159 0.000 1.450 79 I CB 0.386 38.140 38.000 -0.410 0.000 1.315 79 I HN -0.041 nan 8.210 nan 0.000 0.460 80 E N 2.577 122.694 120.200 -0.139 0.000 2.319 80 E HA 0.304 4.601 4.350 -0.089 0.000 0.268 80 E C -0.955 175.641 176.600 -0.006 0.000 1.050 80 E CA -0.739 55.623 56.400 -0.064 0.000 0.878 80 E CB 0.954 30.592 29.700 -0.103 0.000 1.066 80 E HN 0.046 nan 8.360 nan 0.000 0.406 81 K N 2.259 122.685 120.400 0.043 0.000 2.259 81 K HA 0.473 4.739 4.320 -0.089 0.000 0.252 81 K C -0.644 175.992 176.600 0.060 0.000 0.936 81 K CA -0.740 55.585 56.287 0.064 0.000 0.810 81 K CB 1.869 34.413 32.500 0.074 0.000 1.143 81 K HN 0.562 nan 8.250 nan 0.000 0.427 82 I N 1.544 122.149 120.570 0.060 0.000 2.389 82 I HA 0.195 4.312 4.170 -0.089 0.000 0.288 82 I C -0.193 175.943 176.117 0.032 0.000 0.999 82 I CA -0.427 60.895 61.300 0.037 0.000 1.129 82 I CB 1.927 39.939 38.000 0.020 0.000 1.288 82 I HN 0.342 nan 8.210 nan 0.000 0.444 83 S N 6.901 122.621 115.700 0.033 0.000 2.503 83 S HA 0.636 5.053 4.470 -0.089 0.000 0.301 83 S C -0.342 174.270 174.600 0.021 0.000 1.087 83 S CA -0.768 57.447 58.200 0.025 0.000 1.042 83 S CB 1.816 65.035 63.200 0.030 0.000 1.043 83 S HN 0.450 nan 8.310 nan 0.000 0.489 84 M N 2.952 122.555 119.600 0.005 0.000 2.363 84 M HA 0.437 4.864 4.480 -0.089 0.000 0.343 84 M C -0.806 175.484 176.300 -0.017 0.000 1.165 84 M CA -0.524 54.775 55.300 -0.001 0.000 1.046 84 M CB 0.834 33.430 32.600 -0.008 0.000 1.648 84 M HN 0.374 nan 8.290 nan 0.000 0.452 85 L N 1.512 122.724 121.223 -0.017 0.000 2.395 85 L HA 0.228 4.515 4.340 -0.089 0.000 0.269 85 L C 1.157 177.994 176.870 -0.055 0.000 1.133 85 L CA -0.042 54.776 54.840 -0.037 0.000 0.812 85 L CB 0.663 42.707 42.059 -0.025 0.000 1.125 85 L HN 0.851 nan 8.230 nan 0.000 0.452 86 E N 1.626 121.778 120.200 -0.080 0.000 2.132 86 E HA 0.061 4.358 4.350 -0.089 0.000 0.193 86 E C 0.103 176.640 176.600 -0.104 0.000 0.951 86 E CA 0.376 56.728 56.400 -0.081 0.000 0.843 86 E CB 0.753 30.400 29.700 -0.088 0.000 0.807 86 E HN 0.536 nan 8.360 nan 0.000 0.467 87 K N 0.165 120.480 120.400 -0.141 0.000 2.557 87 K HA 0.377 4.644 4.320 -0.089 0.000 0.261 87 K C -1.768 174.619 176.600 -0.355 0.000 0.932 87 K CA -0.448 55.669 56.287 -0.283 0.000 0.829 87 K CB 1.458 33.730 32.500 -0.381 0.000 1.358 87 K HN -0.029 nan 8.250 nan 0.000 0.430 88 I N 3.709 124.024 120.570 -0.425 0.000 2.460 88 I HA 0.364 4.481 4.170 -0.089 0.000 0.298 88 I C -1.112 174.722 176.117 -0.472 0.000 0.989 88 I CA -0.919 60.228 61.300 -0.255 0.000 1.173 88 I CB 1.219 39.161 38.000 -0.097 0.000 1.338 88 I HN 0.559 nan 8.210 nan 0.000 0.456 89 Y N 6.058 126.464 120.300 0.177 0.000 2.338 89 Y HA 0.444 4.941 4.550 -0.089 0.000 0.328 89 Y C -0.205 175.914 175.900 0.365 0.000 0.965 89 Y CA -0.851 57.405 58.100 0.260 0.000 1.208 89 Y CB 1.100 39.727 38.460 0.278 0.000 1.132 89 Y HN 0.221 nan 8.280 nan 0.000 0.469 90 I N 3.495 124.277 120.570 0.354 0.000 2.353 90 I HA 0.086 4.203 4.170 -0.089 0.000 0.293 90 I C 0.599 176.822 176.117 0.176 0.000 0.992 90 I CA -0.677 60.757 61.300 0.224 0.000 1.268 90 I CB 0.773 38.871 38.000 0.164 0.000 1.387 90 I HN 0.672 nan 8.210 nan 0.000 0.478 91 H N 9.373 128.265 119.070 -0.296 0.000 3.157 91 H HA 0.006 4.509 4.556 -0.089 0.000 0.299 91 H C -1.415 173.806 175.328 -0.177 0.000 0.961 91 H CA -0.719 54.889 56.048 -0.732 0.000 1.428 91 H CB 0.997 30.200 29.762 -0.931 0.000 1.459 91 H HN 0.344 nan 8.280 nan 0.000 0.566 92 P HA -0.163 nan 4.420 nan 0.000 0.222 92 P C 0.550 177.957 177.300 0.178 0.000 1.142 92 P CA 1.329 64.482 63.100 0.088 0.000 0.788 92 P CB 0.225 31.942 31.700 0.028 0.000 0.767 93 R N -2.393 118.318 120.500 0.352 0.000 2.472 93 R HA 0.109 4.396 4.340 -0.089 0.000 0.279 93 R C 0.422 176.778 176.300 0.093 0.000 0.953 93 R CA -0.715 55.504 56.100 0.197 0.000 1.088 93 R CB -0.233 30.165 30.300 0.162 0.000 1.197 93 R HN 0.113 nan 8.270 nan 0.000 0.536 94 Y N 2.473 122.780 120.300 0.011 0.000 2.895 94 Y HA -0.137 4.360 4.550 -0.088 0.000 0.334 94 Y C 0.046 175.936 175.900 -0.017 0.000 1.261 94 Y CA -0.195 57.893 58.100 -0.021 0.000 1.560 94 Y CB 0.090 38.603 38.460 0.089 0.000 1.253 94 Y HN -0.105 nan 8.280 nan 0.000 0.582 95 N N 8.472 127.014 118.700 -0.263 0.000 3.091 95 N HA 0.050 4.736 4.740 -0.089 0.000 0.255 95 N C -0.343 174.806 175.510 -0.602 0.000 1.204 95 N CA -0.580 52.184 53.050 -0.476 0.000 0.990 95 N CB -0.295 38.023 38.487 -0.281 0.000 1.260 95 N HN 0.774 nan 8.380 nan 0.000 0.502 96 W N 3.055 123.825 121.300 -0.883 0.000 2.264 96 W HA 0.147 4.754 4.660 -0.088 0.000 0.445 96 W C 0.892 177.209 176.519 -0.336 0.000 0.720 96 W CA -0.524 56.423 57.345 -0.664 0.000 2.352 96 W CB -0.771 28.283 29.460 -0.676 0.000 0.851 96 W HN 0.506 nan 8.180 nan 0.000 0.582 97 E N 3.147 123.146 120.200 -0.336 0.000 2.132 97 E HA -0.354 3.942 4.350 -0.089 0.000 0.218 97 E C 1.141 177.567 176.600 -0.291 0.000 1.058 97 E CA 2.876 59.115 56.400 -0.268 0.000 0.882 97 E CB -0.161 29.396 29.700 -0.238 0.000 0.774 97 E HN 0.437 nan 8.360 nan 0.000 0.467 98 N N -1.031 117.495 118.700 -0.291 0.000 2.232 98 N HA 0.049 4.736 4.740 -0.089 0.000 0.240 98 N C 0.215 175.538 175.510 -0.312 0.000 1.307 98 N CA 0.225 53.046 53.050 -0.382 0.000 0.859 98 N CB 0.037 38.348 38.487 -0.292 0.000 1.260 98 N HN 0.339 nan 8.380 nan 0.000 0.501 99 L N -0.152 120.976 121.223 -0.158 0.000 4.040 99 L HA -0.241 4.046 4.340 -0.089 0.000 0.410 99 L C -0.563 176.425 176.870 0.198 0.000 1.187 99 L CA 0.723 55.627 54.840 0.108 0.000 0.956 99 L CB -1.739 40.394 42.059 0.123 0.000 2.022 99 L HN 0.244 nan 8.230 nan 0.000 0.897 100 D N 1.528 121.971 120.400 0.073 0.000 2.458 100 D HA 0.184 4.771 4.640 -0.089 0.000 0.243 100 D C 0.863 177.206 176.300 0.073 0.000 1.146 100 D CA 0.492 54.527 54.000 0.058 0.000 0.877 100 D CB 0.412 41.195 40.800 -0.028 0.000 1.176 100 D HN 0.202 nan 8.370 nan 0.000 0.461 101 R N 1.904 122.408 120.500 0.007 0.000 3.322 101 R HA -0.199 4.088 4.340 -0.089 0.000 0.266 101 R C -0.883 175.413 176.300 -0.006 0.000 1.072 101 R CA 0.386 56.399 56.100 -0.144 0.000 0.715 101 R CB -1.831 28.171 30.300 -0.497 0.000 1.199 101 R HN 0.466 nan 8.270 nan 0.000 0.421 102 D N 1.460 121.910 120.400 0.082 0.000 2.558 102 D HA 0.393 4.979 4.640 -0.089 0.000 0.221 102 D C -0.280 176.006 176.300 -0.024 0.000 1.143 102 D CA -0.025 53.989 54.000 0.022 0.000 1.010 102 D CB 0.169 41.108 40.800 0.231 0.000 1.068 102 D HN 0.396 nan 8.370 nan 0.000 0.511 103 I N 1.058 121.563 120.570 -0.108 0.000 2.752 103 I HA 0.681 4.798 4.170 -0.089 0.000 0.295 103 I C -1.825 174.310 176.117 0.030 0.000 1.219 103 I CA -0.594 60.718 61.300 0.021 0.000 1.030 103 I CB 1.762 39.823 38.000 0.101 0.000 1.259 103 I HN 0.257 nan 8.210 nan 0.000 0.423 104 A N 7.236 130.175 122.820 0.199 0.000 2.549 104 A HA 0.808 5.075 4.320 -0.089 0.000 0.297 104 A C -2.033 175.817 177.584 0.444 0.000 1.061 104 A CA -0.534 51.698 52.037 0.324 0.000 0.690 104 A CB 1.674 20.760 19.000 0.144 0.000 1.287 104 A HN 0.629 nan 8.150 nan 0.000 0.402 105 L N 1.590 123.157 121.223 0.573 0.000 2.329 105 L HA 0.633 4.920 4.340 -0.089 0.000 0.279 105 L C -0.523 176.685 176.870 0.563 0.000 1.014 105 L CA -0.298 54.855 54.840 0.521 0.000 0.814 105 L CB 1.873 44.148 42.059 0.360 0.000 1.257 105 L HN 0.761 nan 8.230 nan 0.000 0.424 106 M N 3.442 123.322 119.600 0.467 0.000 2.243 106 M HA 0.376 4.802 4.480 -0.089 0.000 0.324 106 M C -0.658 175.735 176.300 0.155 0.000 1.031 106 M CA -0.581 54.886 55.300 0.278 0.000 0.949 106 M CB 2.035 34.730 32.600 0.159 0.000 1.615 106 M HN 0.247 nan 8.290 nan 0.000 0.430 107 K N 3.978 124.354 120.400 -0.039 0.000 2.248 107 K HA 0.528 4.795 4.320 -0.089 0.000 0.281 107 K C -1.169 175.262 176.600 -0.281 0.000 1.054 107 K CA -0.275 55.697 56.287 -0.525 0.000 0.903 107 K CB 0.680 32.881 32.500 -0.498 0.000 1.077 107 K HN 0.704 nan 8.250 nan 0.000 0.474 108 L N 4.763 125.807 121.223 -0.298 0.000 2.439 108 L HA 0.156 4.443 4.340 -0.089 0.000 0.269 108 L C 1.423 178.204 176.870 -0.149 0.000 1.179 108 L CA -0.211 54.537 54.840 -0.153 0.000 0.828 108 L CB 0.751 42.748 42.059 -0.103 0.000 1.106 108 L HN 0.820 nan 8.230 nan 0.000 0.467 109 K N 0.885 121.232 120.400 -0.089 0.000 2.211 109 K HA -0.014 4.253 4.320 -0.089 0.000 0.203 109 K C 0.022 176.584 176.600 -0.063 0.000 1.050 109 K CA 1.214 57.460 56.287 -0.069 0.000 0.945 109 K CB 0.320 32.793 32.500 -0.045 0.000 0.732 109 K HN 0.341 nan 8.250 nan 0.000 0.451 110 K N 0.124 120.488 120.400 -0.061 0.000 2.542 110 K HA 0.313 4.580 4.320 -0.089 0.000 0.259 110 K C -2.909 173.658 176.600 -0.056 0.000 0.932 110 K CA -2.252 54.004 56.287 -0.053 0.000 0.820 110 K CB 1.828 34.307 32.500 -0.035 0.000 1.345 110 K HN -0.250 nan 8.250 nan 0.000 0.432 111 P HA 0.044 nan 4.420 nan 0.000 0.269 111 P C -0.228 177.038 177.300 -0.056 0.000 1.215 111 P CA -0.536 62.526 63.100 -0.065 0.000 0.780 111 P CB 0.425 32.076 31.700 -0.082 0.000 0.898 112 V N -0.960 118.933 119.914 -0.036 0.000 2.716 112 V HA 0.805 4.872 4.120 -0.089 0.000 0.304 112 V C 0.010 176.021 176.094 -0.139 0.000 1.053 112 V CA -1.329 60.964 62.300 -0.010 0.000 0.984 112 V CB 1.000 32.880 31.823 0.095 0.000 1.021 112 V HN 0.631 nan 8.190 nan 0.000 0.467 113 A N 3.443 126.211 122.820 -0.087 0.000 2.331 113 A HA 0.760 5.027 4.320 -0.089 0.000 0.283 113 A C -0.322 177.273 177.584 0.019 0.000 1.142 113 A CA -0.377 51.569 52.037 -0.151 0.000 0.812 113 A CB -0.075 18.894 19.000 -0.052 0.000 1.074 113 A HN 0.682 nan 8.150 nan 0.000 0.497 114 F N 1.306 121.292 119.950 0.060 0.000 2.399 114 F HA 0.593 5.064 4.527 -0.092 0.000 0.313 114 F C 1.341 177.180 175.800 0.064 0.000 1.202 114 F CA 0.124 58.175 58.000 0.085 0.000 1.192 114 F CB 0.706 39.785 39.000 0.131 0.000 1.256 114 F HN 0.832 nan 8.300 nan 0.000 0.558 115 S N -1.162 114.705 115.700 0.278 0.000 2.761 115 S HA 0.257 4.674 4.470 -0.089 0.000 0.290 115 S C -0.097 174.462 174.600 -0.068 0.000 1.222 115 S CA -0.633 57.616 58.200 0.083 0.000 0.954 115 S CB 0.738 63.991 63.200 0.088 0.000 1.281 115 S HN 0.318 nan 8.310 nan 0.000 0.527 116 D N -0.069 120.136 120.400 -0.324 0.000 2.269 116 D HA 0.159 4.746 4.640 -0.089 0.000 0.208 116 D C 0.626 176.488 176.300 -0.729 0.000 0.963 116 D CA 1.371 54.985 54.000 -0.642 0.000 0.864 116 D CB -0.210 40.009 40.800 -0.969 0.000 0.936 116 D HN 0.560 nan 8.370 nan 0.000 0.505 117 Y N -0.781 119.507 120.300 -0.021 0.000 2.500 117 Y HA 0.396 4.916 4.550 -0.050 0.000 0.246 117 Y C 0.417 176.304 175.900 -0.021 0.000 1.146 117 Y CA -0.327 57.745 58.100 -0.047 0.000 1.230 117 Y CB 0.833 39.274 38.460 -0.032 0.000 1.214 117 Y HN -0.209 nan 8.280 nan 0.000 0.526 118 I N 0.614 121.254 120.570 0.116 0.000 2.503 118 I HA 0.333 4.450 4.170 -0.089 0.000 0.282 118 I C -1.306 174.884 176.117 0.122 0.000 1.059 118 I CA -0.488 60.900 61.300 0.147 0.000 1.081 118 I CB 1.391 39.529 38.000 0.230 0.000 1.210 118 I HN 0.017 nan 8.210 nan 0.000 0.450 119 H N 7.121 126.126 119.070 -0.109 0.000 3.029 119 H HA 0.486 4.988 4.556 -0.091 0.000 0.358 119 H C -2.936 172.338 175.328 -0.090 0.000 1.129 119 H CA -1.319 54.565 56.048 -0.274 0.000 1.230 119 H CB 3.187 32.877 29.762 -0.120 0.000 1.827 119 H HN 0.186 nan 8.280 nan 0.000 0.530 120 P HA 0.120 nan 4.420 nan 0.000 0.278 120 P C -0.627 176.582 177.300 -0.151 0.000 1.238 120 P CA -0.321 62.580 63.100 -0.333 0.000 0.794 120 P CB 1.605 33.032 31.700 -0.456 0.000 0.955 121 V N 2.991 122.780 119.914 -0.207 0.000 2.863 121 V HA 0.262 4.329 4.120 -0.089 0.000 0.307 121 V C -0.198 175.667 176.094 -0.382 0.000 1.061 121 V CA -0.461 61.460 62.300 -0.631 0.000 1.024 121 V CB 1.241 32.322 31.823 -1.236 0.000 1.049 121 V HN 0.675 nan 8.190 nan 0.000 0.471 122 C N 5.626 124.654 119.300 -0.453 0.000 2.466 122 C HA 0.484 4.891 4.460 -0.089 0.000 0.379 122 C C 0.218 175.143 174.990 -0.108 0.000 1.251 122 C CA -0.858 57.940 59.018 -0.368 0.000 2.263 122 C CB -0.072 27.153 27.740 -0.859 0.000 2.511 122 C HN 0.718 nan 8.230 nan 0.000 0.573 123 L N 5.155 126.416 121.223 0.063 0.000 2.334 123 L HA 0.394 4.681 4.340 -0.089 0.000 0.277 123 L C -1.822 175.259 176.870 0.350 0.000 1.075 123 L CA -1.320 53.629 54.840 0.181 0.000 0.804 123 L CB 1.078 43.214 42.059 0.128 0.000 1.174 123 L HN 0.448 nan 8.230 nan 0.000 0.438 124 P HA 0.104 nan 4.420 nan 0.000 0.274 124 P C -1.507 175.802 177.300 0.015 0.000 1.231 124 P CA -0.377 62.764 63.100 0.069 0.000 0.790 124 P CB 0.975 32.666 31.700 -0.015 0.000 0.951 125 D N 1.328 121.585 120.400 -0.239 0.000 2.384 125 D HA 0.192 4.779 4.640 -0.089 0.000 0.250 125 D C 0.994 176.816 176.300 -0.797 0.000 1.029 125 D CA -0.890 52.941 54.000 -0.283 0.000 0.990 125 D CB 1.726 42.443 40.800 -0.138 0.000 1.175 125 D HN 0.242 nan 8.370 nan 0.000 0.532 126 R N 0.090 120.111 120.500 -0.799 0.000 2.096 126 R HA -0.248 4.039 4.340 -0.089 0.000 0.240 126 R C 2.002 177.986 176.300 -0.526 0.000 1.139 126 R CA 2.616 58.199 56.100 -0.861 0.000 0.952 126 R CB -0.166 30.005 30.300 -0.216 0.000 0.854 126 R HN 0.658 nan 8.270 nan 0.000 0.436 127 E N -0.760 119.232 120.200 -0.347 0.000 2.208 127 E HA -0.032 4.264 4.350 -0.089 0.000 0.193 127 E C 0.062 176.485 176.600 -0.294 0.000 0.988 127 E CA 0.962 57.210 56.400 -0.254 0.000 0.828 127 E CB -0.185 29.411 29.700 -0.174 0.000 0.763 127 E HN -0.006 nan 8.360 nan 0.000 0.478 128 T N 2.254 116.572 114.554 -0.394 0.000 2.784 128 T HA 0.237 4.534 4.350 -0.089 0.000 0.291 128 T C 0.674 175.141 174.700 -0.388 0.000 0.942 128 T CA 0.512 62.338 62.100 -0.458 0.000 1.161 128 T CB 0.275 68.691 68.868 -0.754 0.000 0.885 128 T HN 0.357 nan 8.240 nan 0.000 0.534 129 L N 1.357 122.494 121.223 -0.142 0.000 2.143 129 L HA -0.149 4.138 4.340 -0.089 0.000 0.481 129 L C 0.695 177.431 176.870 -0.224 0.000 0.721 129 L CA 0.489 55.299 54.840 -0.050 0.000 3.051 129 L CB -1.199 40.830 42.059 -0.051 0.000 0.790 129 L HN 0.517 nan 8.230 nan 0.000 0.723 130 L N 3.091 124.125 121.223 -0.314 0.000 2.376 130 L HA 0.130 4.417 4.340 -0.089 0.000 0.250 130 L C 0.297 176.906 176.870 -0.436 0.000 1.335 130 L CA 0.782 55.378 54.840 -0.407 0.000 1.214 130 L CB -0.161 41.647 42.059 -0.418 0.000 1.395 130 L HN 0.254 nan 8.230 nan 0.000 0.424 131 Q N 1.277 120.735 119.800 -0.570 0.000 2.347 131 Q HA 0.511 4.798 4.340 -0.089 0.000 0.271 131 Q C -0.388 175.368 176.000 -0.407 0.000 1.064 131 Q CA -0.794 54.633 55.803 -0.626 0.000 0.800 131 Q CB 2.836 30.919 28.738 -1.091 0.000 1.304 131 Q HN 0.501 nan 8.270 nan 0.000 0.438 132 A N 0.885 123.559 122.820 -0.243 0.000 2.548 132 A HA 0.434 4.701 4.320 -0.089 0.000 0.247 132 A C 1.161 178.742 177.584 -0.005 0.000 1.067 132 A CA 1.343 53.312 52.037 -0.115 0.000 0.757 132 A CB -0.584 18.356 19.000 -0.101 0.000 0.996 132 A HN 1.057 nan 8.150 nan 0.000 0.504 133 G N 1.200 110.038 108.800 0.062 0.000 2.339 133 G HA2 -0.197 3.710 3.960 -0.089 0.000 0.209 133 G HA3 -0.197 3.710 3.960 -0.089 0.000 0.209 133 G C 0.025 175.058 174.900 0.223 0.000 1.015 133 G CA 0.036 45.221 45.100 0.143 0.000 0.635 133 G HN 0.721 nan 8.290 nan 0.000 0.499 134 Y N 3.076 123.350 120.300 -0.044 0.000 2.465 134 Y HA 0.486 4.982 4.550 -0.089 0.000 0.331 134 Y C 1.252 177.146 175.900 -0.011 0.000 1.102 134 Y CA -0.457 57.620 58.100 -0.038 0.000 1.358 134 Y CB 0.566 38.988 38.460 -0.063 0.000 1.213 134 Y HN 0.128 nan 8.280 nan 0.000 0.525 135 K N 2.372 122.826 120.400 0.090 0.000 2.143 135 K HA 0.647 4.914 4.320 -0.089 0.000 0.272 135 K C 0.372 176.976 176.600 0.005 0.000 1.001 135 K CA -0.539 55.779 56.287 0.051 0.000 0.915 135 K CB 1.365 33.877 32.500 0.020 0.000 1.047 135 K HN 0.844 nan 8.250 nan 0.000 0.458 136 G N 1.139 109.871 108.800 -0.115 0.000 2.714 136 G HA2 0.566 4.473 3.960 -0.089 0.000 0.292 136 G HA3 0.566 4.473 3.960 -0.089 0.000 0.292 136 G C -1.394 173.109 174.900 -0.661 0.000 1.308 136 G CA -0.701 43.984 45.100 -0.691 0.000 0.964 136 G HN 0.473 nan 8.290 nan 0.000 0.484 137 R N -0.476 119.603 120.500 -0.702 0.000 2.534 137 R HA 0.627 4.914 4.340 -0.089 0.000 0.301 137 R C -1.261 174.851 176.300 -0.313 0.000 0.961 137 R CA -0.359 55.557 56.100 -0.307 0.000 0.871 137 R CB 1.952 32.224 30.300 -0.046 0.000 1.170 137 R HN 0.359 nan 8.270 nan 0.000 0.446 138 V N 3.369 123.211 119.914 -0.120 0.000 2.555 138 V HA 0.587 4.654 4.120 -0.089 0.000 0.302 138 V C -0.249 175.848 176.094 0.005 0.000 1.038 138 V CA -0.709 61.611 62.300 0.033 0.000 0.887 138 V CB 1.799 33.741 31.823 0.198 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.469 115.018 114.554 -0.008 0.000 2.916 139 T HA 0.976 5.272 4.350 -0.089 0.000 0.292 139 T C -0.141 174.476 174.700 -0.137 0.000 1.055 139 T CA -0.354 61.674 62.100 -0.120 0.000 1.009 139 T CB 2.180 70.933 68.868 -0.192 0.000 1.118 139 T HN 1.471 nan 8.240 nan 0.000 0.497 140 G N -0.417 108.214 108.800 -0.281 0.000 2.338 140 G HA2 0.408 4.315 3.960 -0.089 0.000 0.295 140 G HA3 0.408 4.315 3.960 -0.089 0.000 0.295 140 G C -1.393 173.327 174.900 -0.300 0.000 1.461 140 G CA -0.856 44.100 45.100 -0.240 0.000 0.817 140 G HN 0.678 nan 8.290 nan 0.000 0.556 141 W N 1.160 122.481 121.300 0.035 0.000 2.862 141 W HA 0.421 5.029 4.660 -0.087 0.000 0.426 141 W C 0.883 177.424 176.519 0.036 0.000 0.950 141 W CA -0.217 57.140 57.345 0.020 0.000 2.150 141 W CB 1.088 30.558 29.460 0.017 0.000 1.161 141 W HN 0.809 nan 8.180 nan 0.000 0.696 142 G N 1.158 110.082 108.800 0.208 0.000 2.557 142 G HA2 0.101 4.008 3.960 -0.089 0.000 0.292 142 G HA3 0.101 4.008 3.960 -0.089 0.000 0.292 142 G C 0.194 175.164 174.900 0.118 0.000 1.237 142 G CA -0.532 44.662 45.100 0.157 0.000 0.978 142 G HN -0.130 nan 8.290 nan 0.000 0.498 143 N N -0.750 118.009 118.700 0.099 0.000 2.232 143 N HA -0.050 4.637 4.740 -0.089 0.000 0.251 143 N C 1.361 176.913 175.510 0.070 0.000 1.242 143 N CA 0.062 53.159 53.050 0.078 0.000 0.837 143 N CB 0.825 39.354 38.487 0.070 0.000 1.079 143 N HN 0.343 nan 8.380 nan 0.000 0.461 144 L N 0.217 121.475 121.223 0.059 0.000 2.416 144 L HA 0.120 4.407 4.340 -0.089 0.000 0.216 144 L C 0.560 177.458 176.870 0.046 0.000 1.098 144 L CA 0.806 55.676 54.840 0.050 0.000 0.840 144 L CB 0.008 42.094 42.059 0.044 0.000 0.981 144 L HN 0.293 nan 8.230 nan 0.000 0.462 145 K N -0.019 120.408 120.400 0.045 0.000 2.482 145 K HA 0.313 4.580 4.320 -0.089 0.000 0.257 145 K C -0.664 175.961 176.600 0.043 0.000 0.969 145 K CA -0.583 55.728 56.287 0.040 0.000 0.842 145 K CB 2.303 34.823 32.500 0.034 0.000 1.359 145 K HN -0.138 nan 8.250 nan 0.000 0.441 151 Q N 1.205 121.037 119.800 0.052 0.000 2.356 151 Q HA 0.448 4.735 4.340 -0.089 0.000 0.270 151 Q C -2.736 173.304 176.000 0.067 0.000 1.058 151 Q CA -1.621 54.223 55.803 0.068 0.000 0.802 151 Q CB 3.167 31.946 28.738 0.068 0.000 1.303 151 Q HN 0.219 nan 8.270 nan 0.000 0.444 152 P HA 0.149 nan 4.420 nan 0.000 0.278 152 P C 0.167 177.519 177.300 0.086 0.000 1.266 152 P CA -0.361 62.784 63.100 0.075 0.000 0.807 152 P CB 1.070 32.815 31.700 0.075 0.000 1.094 153 S N -0.858 114.877 115.700 0.058 0.000 2.470 153 S HA 0.143 4.560 4.470 -0.089 0.000 0.222 153 S C 0.878 175.507 174.600 0.049 0.000 1.024 153 S CA 0.120 58.347 58.200 0.046 0.000 0.931 153 S CB -0.135 63.082 63.200 0.029 0.000 0.791 153 S HN 0.284 nan 8.310 nan 0.000 0.513 154 V N 1.994 121.922 119.914 0.024 0.000 2.914 154 V HA 0.468 4.534 4.120 -0.089 0.000 0.314 154 V C -0.471 175.555 176.094 -0.113 0.000 1.084 154 V CA -1.265 60.961 62.300 -0.123 0.000 0.963 154 V CB 1.988 33.691 31.823 -0.201 0.000 1.025 154 V HN 0.456 nan 8.190 nan 0.000 0.432 155 L N 4.431 125.475 121.223 -0.299 0.000 2.615 155 L HA 0.080 4.366 4.340 -0.089 0.000 0.284 155 L C 0.092 176.732 176.870 -0.383 0.000 1.237 155 L CA 1.059 55.490 54.840 -0.682 0.000 0.905 155 L CB 0.097 41.725 42.059 -0.717 0.000 1.149 155 L HN 0.632 nan 8.230 nan 0.000 0.499 156 Q N 3.939 123.526 119.800 -0.355 0.000 2.257 156 Q HA 0.686 4.973 4.340 -0.089 0.000 0.262 156 Q C -1.057 174.844 176.000 -0.166 0.000 0.997 156 Q CA -0.677 55.021 55.803 -0.174 0.000 0.873 156 Q CB 2.274 30.958 28.738 -0.090 0.000 1.312 156 Q HN 0.558 nan 8.270 nan 0.000 0.450 157 V N 0.600 120.459 119.914 -0.092 0.000 3.007 157 V HA 0.741 4.808 4.120 -0.089 0.000 0.311 157 V C -0.869 175.219 176.094 -0.010 0.000 1.120 157 V CA -0.808 61.453 62.300 -0.065 0.000 0.980 157 V CB 2.528 34.303 31.823 -0.080 0.000 1.033 157 V HN 0.526 nan 8.190 nan 0.000 0.429 158 V N 2.672 122.592 119.914 0.011 0.000 3.023 158 V HA 0.563 4.630 4.120 -0.089 0.000 0.294 158 V C -1.717 174.408 176.094 0.051 0.000 1.324 158 V CA -0.585 61.749 62.300 0.056 0.000 0.979 158 V CB 2.760 34.636 31.823 0.089 0.000 1.093 158 V HN 0.948 nan 8.190 nan 0.000 0.434 159 N N 5.882 124.631 118.700 0.082 0.000 2.425 159 N HA 0.654 5.341 4.740 -0.089 0.000 0.268 159 N C -1.106 174.455 175.510 0.085 0.000 0.991 159 N CA -0.140 52.945 53.050 0.058 0.000 0.931 159 N CB 1.832 40.367 38.487 0.080 0.000 1.130 159 N HN 0.597 nan 8.380 nan 0.000 0.493 160 L N 3.177 124.405 121.223 0.009 0.000 2.386 160 L HA 0.557 4.844 4.340 -0.089 0.000 0.271 160 L C -2.338 174.513 176.870 -0.031 0.000 0.993 160 L CA -1.963 52.840 54.840 -0.062 0.000 0.819 160 L CB 2.901 45.035 42.059 0.124 0.000 1.294 160 L HN 0.244 nan 8.230 nan 0.000 0.414 161 P HA 0.242 nan 4.420 nan 0.000 0.290 161 P C -0.603 176.677 177.300 -0.033 0.000 1.276 161 P CA -0.419 62.625 63.100 -0.093 0.000 0.808 161 P CB 1.083 32.675 31.700 -0.180 0.000 0.966 162 I N 2.972 123.554 120.570 0.019 0.000 2.648 162 I HA 0.084 4.201 4.170 -0.089 0.000 0.284 162 I C 0.641 176.694 176.117 -0.107 0.000 1.153 162 I CA -0.073 61.191 61.300 -0.061 0.000 1.426 162 I CB 0.510 38.422 38.000 -0.146 0.000 1.381 162 I HN 0.091 nan 8.210 nan 0.000 0.571 163 V N 5.472 125.289 119.914 -0.161 0.000 2.630 163 V HA 0.222 4.289 4.120 -0.089 0.000 0.305 163 V C 0.087 176.064 176.094 -0.195 0.000 1.046 163 V CA -0.974 61.187 62.300 -0.231 0.000 0.934 163 V CB 1.836 33.383 31.823 -0.459 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N 1.487 121.589 120.200 -0.164 0.000 2.467 164 E HA 0.039 4.336 4.350 -0.089 0.000 0.264 164 E C 1.062 177.602 176.600 -0.101 0.000 1.020 164 E CA 0.244 56.577 56.400 -0.111 0.000 0.945 164 E CB 0.287 29.938 29.700 -0.082 0.000 0.942 164 E HN 0.527 nan 8.360 nan 0.000 0.449 165 R N 3.222 123.692 120.500 -0.049 0.000 2.096 165 R HA -0.096 4.190 4.340 -0.089 0.000 0.235 165 R C -0.910 175.400 176.300 0.016 0.000 1.127 165 R CA 1.261 57.362 56.100 0.001 0.000 0.968 165 R CB -0.796 29.517 30.300 0.023 0.000 0.861 165 R HN 0.450 nan 8.270 nan 0.000 0.440 166 P HA -0.119 nan 4.420 nan 0.000 0.214 166 P C 1.320 178.632 177.300 0.021 0.000 1.162 166 P CA 1.158 64.268 63.100 0.016 0.000 0.879 166 P CB -0.035 31.668 31.700 0.005 0.000 0.786 167 V N -0.491 119.409 119.914 -0.024 0.000 2.407 167 V HA -0.272 3.794 4.120 -0.089 0.000 0.248 167 V C 2.639 178.711 176.094 -0.037 0.000 1.055 167 V CA 1.862 64.134 62.300 -0.047 0.000 1.049 167 V CB -1.669 30.063 31.823 -0.151 0.000 0.662 167 V HN 0.180 nan 8.190 nan 0.000 0.455 168 c N -0.421 118.145 118.600 -0.057 0.000 2.436 168 c HA -0.148 4.369 4.570 -0.089 0.000 0.277 168 c C 2.788 177.069 174.090 0.317 0.000 1.241 168 c CA 1.150 57.537 56.329 0.098 0.000 1.721 168 c CB -0.842 41.707 42.510 0.065 0.000 2.043 168 c HN 0.537 nan 8.230 nan 0.000 0.472 169 K N 0.648 121.169 120.400 0.202 0.000 2.026 169 K HA -0.159 4.107 4.320 -0.089 0.000 0.208 169 K C 1.265 177.954 176.600 0.148 0.000 1.048 169 K CA 1.701 58.088 56.287 0.167 0.000 0.929 169 K CB -0.218 32.345 32.500 0.105 0.000 0.713 169 K HN 0.375 nan 8.250 nan 0.000 0.439 170 D N -0.487 119.992 120.400 0.131 0.000 2.378 170 D HA -0.067 4.520 4.640 -0.089 0.000 0.227 170 D C 1.288 177.683 176.300 0.158 0.000 1.012 170 D CA 0.738 54.810 54.000 0.120 0.000 0.905 170 D CB 0.219 41.075 40.800 0.095 0.000 0.895 170 D HN 0.230 nan 8.370 nan 0.000 0.532 171 S N -2.113 113.723 115.700 0.228 0.000 2.539 171 S HA 0.160 4.577 4.470 -0.089 0.000 0.221 171 S C 0.748 175.488 174.600 0.233 0.000 0.987 171 S CA -0.351 58.012 58.200 0.273 0.000 0.929 171 S CB 0.860 64.348 63.200 0.480 0.000 0.832 171 S HN 0.039 nan 8.310 nan 0.000 0.492 172 T N 0.268 114.940 114.554 0.197 0.000 2.792 172 T HA 0.474 4.770 4.350 -0.089 0.000 0.303 172 T C -0.366 174.380 174.700 0.078 0.000 1.310 172 T CA -0.768 61.421 62.100 0.147 0.000 1.007 172 T CB 1.555 70.542 68.868 0.198 0.000 1.335 172 T HN 0.112 nan 8.240 nan 0.000 0.504 173 R N 0.957 121.474 120.500 0.029 0.000 2.312 173 R HA 0.367 4.654 4.340 -0.089 0.000 0.205 173 R C 0.505 176.774 176.300 -0.053 0.000 0.904 173 R CA -0.020 56.075 56.100 -0.008 0.000 1.052 173 R CB 0.137 30.424 30.300 -0.021 0.000 1.014 173 R HN 0.520 nan 8.270 nan 0.000 0.503 174 I N 2.020 122.538 120.570 -0.085 0.000 2.575 174 I HA 0.043 4.160 4.170 -0.089 0.000 0.285 174 I C 0.817 176.865 176.117 -0.116 0.000 1.085 174 I CA -0.250 60.936 61.300 -0.190 0.000 1.403 174 I CB 0.612 38.345 38.000 -0.446 0.000 1.409 174 I HN -0.074 nan 8.210 nan 0.000 0.557 175 R N 6.504 126.925 120.500 -0.132 0.000 2.248 175 R HA 0.246 4.533 4.340 -0.089 0.000 0.337 175 R C -0.701 175.576 176.300 -0.039 0.000 1.085 175 R CA -0.582 55.475 56.100 -0.072 0.000 0.934 175 R CB 0.264 30.516 30.300 -0.081 0.000 1.034 175 R HN 0.433 nan 8.270 nan 0.000 0.465 176 I N 4.381 124.966 120.570 0.025 0.000 2.428 176 I HA 0.104 4.221 4.170 -0.089 0.000 0.289 176 I C 1.074 177.243 176.117 0.087 0.000 1.019 176 I CA 0.142 61.502 61.300 0.100 0.000 1.351 176 I CB 1.268 39.358 38.000 0.150 0.000 1.412 176 I HN 0.697 nan 8.210 nan 0.000 0.513 177 T N 0.859 115.478 114.554 0.109 0.000 2.905 177 T HA 0.378 4.675 4.350 -0.089 0.000 0.283 177 T C 0.589 175.343 174.700 0.090 0.000 1.031 177 T CA -0.634 61.508 62.100 0.070 0.000 1.002 177 T CB 1.778 70.666 68.868 0.035 0.000 1.200 177 T HN 0.408 nan 8.240 nan 0.000 0.560 178 D N 0.384 120.807 120.400 0.039 0.000 2.269 178 D HA -0.021 4.566 4.640 -0.089 0.000 0.208 178 D C 1.225 177.512 176.300 -0.022 0.000 0.963 178 D CA 0.725 54.729 54.000 0.007 0.000 0.864 178 D CB -0.140 40.635 40.800 -0.042 0.000 0.936 178 D HN 0.522 nan 8.370 nan 0.000 0.505 179 N N 0.178 118.885 118.700 0.012 0.000 2.421 179 N HA 0.033 4.719 4.740 -0.089 0.000 0.201 179 N C 0.271 175.891 175.510 0.182 0.000 1.198 179 N CA 0.343 53.419 53.050 0.044 0.000 0.838 179 N CB 0.393 38.880 38.487 0.000 0.000 1.011 179 N HN 0.304 nan 8.380 nan 0.000 0.463 180 M N -0.039 119.701 119.600 0.233 0.000 2.631 180 M HA 0.513 4.939 4.480 -0.089 0.000 0.288 180 M C -1.261 175.258 176.300 0.364 0.000 1.260 180 M CA -1.051 54.404 55.300 0.257 0.000 0.842 180 M CB 2.535 35.309 32.600 0.289 0.000 1.743 180 M HN -0.047 nan 8.290 nan 0.000 0.461 181 F N -0.365 119.657 119.950 0.120 0.000 2.662 181 F HA 0.880 5.354 4.527 -0.089 0.000 0.312 181 F C -1.101 174.530 175.800 -0.283 0.000 1.113 181 F CA -1.418 56.554 58.000 -0.047 0.000 0.951 181 F CB 0.843 39.774 39.000 -0.115 0.000 1.344 181 F HN 0.868 nan 8.300 nan 0.000 0.462 182 c N 1.715 120.145 118.600 -0.283 0.000 2.667 182 c HA 1.035 5.552 4.570 -0.089 0.000 0.323 182 c C -0.572 173.380 174.090 -0.230 0.000 1.214 182 c CA -0.063 55.829 56.329 -0.729 0.000 1.721 182 c CB 0.789 42.401 42.510 -1.497 0.000 2.275 182 c HN 1.697 nan 8.230 nan 0.000 0.491 183 A N 1.523 124.259 122.820 -0.140 0.000 2.517 183 A HA 0.693 4.960 4.320 -0.089 0.000 0.297 183 A C -1.460 176.208 177.584 0.140 0.000 1.050 183 A CA -0.459 51.594 52.037 0.026 0.000 0.694 183 A CB 0.485 19.532 19.000 0.078 0.000 1.277 183 A HN 0.907 nan 8.150 nan 0.000 0.400 184 Y N 1.311 121.735 120.300 0.207 0.000 2.379 184 Y HA 0.243 4.739 4.550 -0.090 0.000 0.337 184 Y C 1.570 177.607 175.900 0.229 0.000 1.238 184 Y CA 0.320 58.528 58.100 0.179 0.000 1.405 184 Y CB 0.946 39.469 38.460 0.105 0.000 1.310 184 Y HN 0.717 nan 8.280 nan 0.000 0.569 185 K N 1.307 121.937 120.400 0.385 0.000 2.426 185 K HA 0.042 4.309 4.320 -0.089 0.000 0.193 185 K C 0.007 176.720 176.600 0.188 0.000 1.028 185 K CA 0.042 56.512 56.287 0.304 0.000 1.047 185 K CB 0.027 32.681 32.500 0.257 0.000 0.821 185 K HN 0.606 nan 8.250 nan 0.000 0.513 186 K N 1.441 121.659 120.400 -0.304 0.000 2.476 186 K HA -0.285 3.981 4.320 -0.089 0.000 0.397 186 K C 0.078 176.482 176.600 -0.327 0.000 1.525 186 K CA 1.343 57.321 56.287 -0.515 0.000 1.189 186 K CB -0.355 31.491 32.500 -1.090 0.000 1.243 186 K HN 0.389 nan 8.250 nan 0.000 0.851 187 R N -1.180 119.241 120.500 -0.132 0.000 2.902 187 R HA 0.768 5.055 4.340 -0.089 0.000 0.264 187 R C -0.342 176.093 176.300 0.225 0.000 1.059 187 R CA -0.801 55.391 56.100 0.153 0.000 0.935 187 R CB 1.364 31.707 30.300 0.071 0.000 1.325 187 R HN 1.147 nan 8.270 nan 0.000 0.438 188 G N -0.024 108.890 108.800 0.190 0.000 2.357 188 G HA2 0.309 4.216 3.960 -0.089 0.000 0.643 188 G HA3 0.309 4.216 3.960 -0.089 0.000 0.643 188 G C -1.968 173.028 174.900 0.160 0.000 1.358 188 G CA -0.022 45.174 45.100 0.160 0.000 0.986 188 G HN 0.848 nan 8.290 nan 0.000 0.620 189 D N -1.472 119.009 120.400 0.136 0.000 2.913 189 D HA 0.692 5.279 4.640 -0.089 0.000 0.293 189 D C 0.195 176.569 176.300 0.124 0.000 1.238 189 D CA 0.739 54.820 54.000 0.134 0.000 0.738 189 D CB 0.943 41.798 40.800 0.090 0.000 1.254 189 D HN 1.446 nan 8.370 nan 0.000 0.429 190 A N -0.155 122.741 122.820 0.126 0.000 2.246 190 A HA 0.811 5.078 4.320 -0.089 0.000 0.291 190 A C -0.085 177.549 177.584 0.084 0.000 1.103 190 A CA -0.057 52.047 52.037 0.112 0.000 0.844 190 A CB 0.872 19.947 19.000 0.126 0.000 1.136 190 A HN 0.751 nan 8.150 nan 0.000 0.500 191 c N -1.257 117.397 118.600 0.091 0.000 3.314 191 c HA 0.555 5.071 4.570 -0.089 0.000 0.344 191 c C -0.181 173.971 174.090 0.104 0.000 1.461 191 c CA -0.491 55.891 56.329 0.088 0.000 1.249 191 c CB 0.824 43.381 42.510 0.077 0.000 1.632 191 c HN 1.138 nan 8.230 nan 0.000 0.452 192 E N 0.467 120.728 120.200 0.101 0.000 2.760 192 E HA 0.307 4.604 4.350 -0.089 0.000 0.268 192 E C 1.166 177.838 176.600 0.120 0.000 0.935 192 E CA 2.303 58.771 56.400 0.112 0.000 0.960 192 E CB 0.019 29.774 29.700 0.091 0.000 0.931 192 E HN 1.708 nan 8.360 nan 0.000 0.483 193 G N 3.983 112.863 108.800 0.133 0.000 2.225 193 G HA2 -0.291 3.616 3.960 -0.089 0.000 0.254 193 G HA3 -0.291 3.616 3.960 -0.089 0.000 0.254 193 G C 0.734 175.735 174.900 0.168 0.000 0.988 193 G CA 0.372 45.559 45.100 0.144 0.000 0.625 193 G HN 0.662 nan 8.290 nan 0.000 0.527 194 D N 0.905 121.397 120.400 0.154 0.000 2.289 194 D HA 0.157 4.744 4.640 -0.089 0.000 0.207 194 D C 1.554 177.946 176.300 0.153 0.000 0.966 194 D CA 0.830 54.920 54.000 0.150 0.000 0.868 194 D CB -0.060 40.817 40.800 0.129 0.000 0.943 194 D HN 0.390 nan 8.370 nan 0.000 0.514 195 S N -0.579 115.211 115.700 0.151 0.000 2.561 195 S HA 0.243 4.660 4.470 -0.089 0.000 0.294 195 S C 1.575 176.222 174.600 0.078 0.000 1.294 195 S CA 0.900 59.177 58.200 0.129 0.000 1.055 195 S CB 0.767 64.013 63.200 0.076 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.834 110.678 108.800 0.073 0.000 2.234 196 G HA2 -0.208 3.699 3.960 -0.089 0.000 0.260 196 G HA3 -0.208 3.699 3.960 -0.089 0.000 0.260 196 G C 0.429 175.421 174.900 0.153 0.000 0.987 196 G CA 0.046 45.197 45.100 0.085 0.000 0.625 196 G HN 1.168 nan 8.290 nan 0.000 0.532 197 G N 0.877 109.781 108.800 0.173 0.000 2.569 197 G HA2 0.550 4.457 3.960 -0.089 0.000 0.249 197 G HA3 0.550 4.457 3.960 -0.089 0.000 0.249 197 G C -1.940 173.100 174.900 0.234 0.000 1.216 197 G CA -0.200 45.015 45.100 0.192 0.000 0.845 197 G HN 0.334 nan 8.290 nan 0.000 0.568 198 P HA 0.272 nan 4.420 nan 0.000 0.288 198 P C -1.277 176.174 177.300 0.251 0.000 1.267 198 P CA -0.503 62.739 63.100 0.238 0.000 0.815 198 P CB 1.412 33.237 31.700 0.208 0.000 0.989 199 F N 5.116 125.124 119.950 0.096 0.000 2.388 199 F HA 0.440 4.915 4.527 -0.088 0.000 0.358 199 F C -0.716 175.124 175.800 0.067 0.000 1.122 199 F CA -0.719 57.274 58.000 -0.012 0.000 1.056 199 F CB 0.870 39.689 39.000 -0.301 0.000 1.155 199 F HN 0.181 nan 8.300 nan 0.000 0.461 200 V N 4.775 124.586 119.914 -0.172 0.000 2.914 200 V HA 0.721 4.788 4.120 -0.089 0.000 0.314 200 V C -0.842 175.257 176.094 0.008 0.000 1.084 200 V CA -0.974 61.351 62.300 0.040 0.000 0.963 200 V CB 2.012 33.910 31.823 0.125 0.000 1.025 200 V HN 0.858 nan 8.190 nan 0.000 0.432 201 M N 2.803 122.480 119.600 0.128 0.000 2.644 201 M HA 0.589 5.016 4.480 -0.089 0.000 0.304 201 M C -0.816 175.448 176.300 -0.060 0.000 1.215 201 M CA -0.672 54.649 55.300 0.036 0.000 0.871 201 M CB 2.733 35.346 32.600 0.022 0.000 1.740 201 M HN 0.806 nan 8.290 nan 0.000 0.464 202 K N 0.989 121.135 120.400 -0.423 0.000 2.293 202 K HA 0.383 4.649 4.320 -0.089 0.000 0.267 202 K C 0.131 176.518 176.600 -0.355 0.000 1.010 202 K CA -0.241 55.584 56.287 -0.769 0.000 0.875 202 K CB 1.674 33.275 32.500 -1.498 0.000 1.106 202 K HN 0.748 nan 8.250 nan 0.000 0.450 203 S N 3.833 119.437 115.700 -0.160 0.000 2.118 203 S HA -0.186 4.230 4.470 -0.089 0.000 0.160 203 S C 0.936 175.458 174.600 -0.130 0.000 1.407 203 S CA 1.406 59.558 58.200 -0.080 0.000 2.425 203 S CB -0.500 62.735 63.200 0.058 0.000 0.270 203 S HN 1.059 nan 8.310 nan 0.000 0.349 204 N N 0.401 119.095 118.700 -0.008 0.000 2.339 204 N HA -0.404 4.283 4.740 -0.089 0.000 0.233 204 N C 0.225 175.730 175.510 -0.008 0.000 1.347 204 N CA 1.493 54.549 53.050 0.010 0.000 0.817 204 N CB -1.504 37.012 38.487 0.049 0.000 1.269 204 N HN 0.716 nan 8.380 nan 0.000 0.608 205 N N -1.757 116.914 118.700 -0.049 0.000 2.878 205 N HA -0.169 4.518 4.740 -0.089 0.000 0.247 205 N C -0.872 174.560 175.510 -0.129 0.000 1.021 205 N CA 1.484 54.474 53.050 -0.101 0.000 0.873 205 N CB -0.605 37.851 38.487 -0.051 0.000 1.128 205 N HN 0.574 nan 8.380 nan 0.000 0.571 206 R N -0.924 119.522 120.500 -0.090 0.000 2.532 206 R HA 0.442 4.728 4.340 -0.089 0.000 0.272 206 R C -0.547 175.614 176.300 -0.232 0.000 1.032 206 R CA -0.393 55.628 56.100 -0.132 0.000 1.089 206 R CB 0.596 30.754 30.300 -0.236 0.000 1.098 206 R HN 0.099 nan 8.270 nan 0.000 0.526 207 W N 1.349 122.495 121.300 -0.256 0.000 2.361 207 W HA 0.308 4.919 4.660 -0.082 0.000 0.309 207 W C -0.676 175.521 176.519 -0.537 0.000 1.122 207 W CA -0.135 57.042 57.345 -0.279 0.000 1.208 207 W CB 0.607 29.914 29.460 -0.255 0.000 1.246 207 W HN 0.388 nan 8.180 nan 0.000 0.490 208 Y N 1.117 121.396 120.300 -0.035 0.000 2.429 208 Y HA 0.249 4.747 4.550 -0.088 0.000 0.342 208 Y C 0.222 176.087 175.900 -0.060 0.000 1.004 208 Y CA -1.443 56.608 58.100 -0.082 0.000 1.075 208 Y CB 1.724 40.149 38.460 -0.059 0.000 1.214 208 Y HN 0.312 nan 8.280 nan 0.000 0.455 209 Q N 3.037 122.880 119.800 0.073 0.000 2.389 209 Q HA 0.180 4.467 4.340 -0.089 0.000 0.244 209 Q C 0.130 176.252 176.000 0.203 0.000 1.056 209 Q CA -0.340 55.522 55.803 0.098 0.000 0.908 209 Q CB 0.517 29.284 28.738 0.048 0.000 1.273 209 Q HN 0.731 nan 8.270 nan 0.000 0.471 210 M N 1.803 121.566 119.600 0.271 0.000 2.334 210 M HA 0.246 4.672 4.480 -0.089 0.000 0.266 210 M C 0.817 177.338 176.300 0.369 0.000 1.082 210 M CA 0.692 56.141 55.300 0.247 0.000 1.141 210 M CB -0.289 32.433 32.600 0.203 0.000 1.380 210 M HN 0.575 nan 8.290 nan 0.000 0.440 211 G N -0.046 109.033 108.800 0.465 0.000 2.727 211 G HA2 0.739 4.646 3.960 -0.089 0.000 0.289 211 G HA3 0.739 4.646 3.960 -0.089 0.000 0.289 211 G C -1.515 173.572 174.900 0.311 0.000 1.418 211 G CA -0.637 44.676 45.100 0.356 0.000 0.818 211 G HN 0.146 nan 8.290 nan 0.000 0.486 212 I N 0.390 121.122 120.570 0.269 0.000 2.499 212 I HA 0.254 4.370 4.170 -0.089 0.000 0.288 212 I C -0.137 176.145 176.117 0.277 0.000 1.048 212 I CA -1.064 60.400 61.300 0.273 0.000 1.062 212 I CB 2.438 40.559 38.000 0.202 0.000 1.238 212 I HN 0.162 nan 8.210 nan 0.000 0.426 213 V N 4.928 125.022 119.914 0.301 0.000 2.452 213 V HA -0.056 4.011 4.120 -0.089 0.000 0.286 213 V C 0.917 177.060 176.094 0.082 0.000 0.995 213 V CA 0.807 63.162 62.300 0.092 0.000 1.116 213 V CB 0.530 32.449 31.823 0.159 0.000 0.954 213 V HN 0.969 nan 8.190 nan 0.000 0.473 214 S N 5.120 120.788 115.700 -0.054 0.000 2.694 214 S HA 0.353 4.769 4.470 -0.089 0.000 0.225 214 S C 0.076 174.842 174.600 0.277 0.000 1.012 214 S CA 0.104 58.422 58.200 0.197 0.000 0.896 214 S CB 0.462 63.785 63.200 0.206 0.000 0.838 214 S HN 0.896 nan 8.310 nan 0.000 0.604 215 W N -0.617 120.648 121.300 -0.058 0.000 2.937 215 W HA 0.586 5.192 4.660 -0.089 0.000 0.360 215 W C -0.813 175.713 176.519 0.012 0.000 1.215 215 W CA -0.583 56.727 57.345 -0.058 0.000 1.183 215 W CB 0.358 29.753 29.460 -0.109 0.000 1.458 215 W HN 0.522 nan 8.180 nan 0.000 0.574 216 G N 0.677 109.730 108.800 0.422 0.000 2.473 216 G HA2 0.383 4.289 3.960 -0.089 0.000 0.298 216 G HA3 0.383 4.289 3.960 -0.089 0.000 0.298 216 G C -1.781 173.299 174.900 0.301 0.000 1.575 216 G CA -0.910 44.373 45.100 0.304 0.000 0.846 216 G HN 0.503 nan 8.290 nan 0.000 0.585 220 c N 1.023 119.652 118.600 0.048 0.000 2.808 220 c HA 0.796 5.313 4.570 -0.089 0.000 0.261 220 c C 0.302 174.414 174.090 0.037 0.000 1.574 220 c CA -0.748 55.609 56.329 0.047 0.000 1.611 220 c CB -1.966 40.576 42.510 0.055 0.000 2.726 220 c HN 0.589 nan 8.230 nan 0.000 0.528 221 R N 0.050 120.545 120.500 -0.009 0.000 3.466 221 R HA 0.119 4.406 4.340 -0.089 0.000 0.262 221 R C -2.186 174.078 176.300 -0.059 0.000 0.997 221 R CA -0.587 55.502 56.100 -0.019 0.000 0.978 221 R CB 0.601 30.897 30.300 -0.007 0.000 1.256 221 R HN 0.197 nan 8.270 nan 0.000 0.536 222 D N 0.236 120.609 120.400 -0.044 0.000 2.399 222 D HA 0.286 4.873 4.640 -0.089 0.000 0.241 222 D C 1.384 177.624 176.300 -0.099 0.000 1.133 222 D CA 1.809 55.773 54.000 -0.061 0.000 0.890 222 D CB 0.506 41.295 40.800 -0.018 0.000 1.201 222 D HN 0.745 nan 8.370 nan 0.000 0.432 223 G N 0.669 109.376 108.800 -0.154 0.000 2.180 223 G HA2 -0.287 3.620 3.960 -0.089 0.000 0.263 223 G HA3 -0.287 3.620 3.960 -0.089 0.000 0.263 223 G C 0.251 174.982 174.900 -0.281 0.000 0.989 223 G CA 0.438 45.449 45.100 -0.147 0.000 0.692 223 G HN 0.372 nan 8.290 nan 0.000 0.526 224 K N -0.913 119.215 120.400 -0.452 0.000 2.221 224 K HA 0.750 5.017 4.320 -0.089 0.000 0.243 224 K C -0.690 175.457 176.600 -0.755 0.000 0.968 224 K CA -0.613 55.465 56.287 -0.348 0.000 0.846 224 K CB 1.674 34.119 32.500 -0.091 0.000 1.141 224 K HN 0.185 nan 8.250 nan 0.000 0.434 225 Y N -1.599 118.745 120.300 0.073 0.000 2.638 225 Y HA 0.466 4.963 4.550 -0.089 0.000 0.339 225 Y C 0.655 176.461 175.900 -0.156 0.000 1.084 225 Y CA -1.143 56.911 58.100 -0.076 0.000 1.068 225 Y CB 1.808 40.134 38.460 -0.223 0.000 1.294 225 Y HN 0.672 nan 8.280 nan 0.000 0.480 226 G N 0.601 109.329 108.800 -0.121 0.000 2.367 226 G HA2 0.552 4.459 3.960 -0.089 0.000 0.314 226 G HA3 0.552 4.459 3.960 -0.089 0.000 0.314 226 G C -1.688 172.713 174.900 -0.832 0.000 1.130 226 G CA -0.288 44.605 45.100 -0.344 0.000 0.864 226 G HN 0.299 nan 8.290 nan 0.000 0.486 227 F N 0.518 119.877 119.950 -0.985 0.000 2.443 227 F HA 0.554 5.027 4.527 -0.089 0.000 0.335 227 F C -0.448 174.641 175.800 -1.185 0.000 1.104 227 F CA -0.443 56.881 58.000 -1.127 0.000 1.013 227 F CB 2.046 39.935 39.000 -1.851 0.000 1.136 227 F HN 0.324 nan 8.300 nan 0.000 0.470 228 Y N 0.109 120.002 120.300 -0.679 0.000 2.462 228 Y HA 0.396 4.892 4.550 -0.090 0.000 0.346 228 Y C 0.157 175.776 175.900 -0.467 0.000 0.976 228 Y CA -1.305 56.394 58.100 -0.669 0.000 1.044 228 Y CB 1.865 39.534 38.460 -1.317 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.716 117.259 114.554 -0.018 0.000 2.888 229 T HA -0.041 4.255 4.350 -0.089 0.000 0.301 229 T C -0.292 174.527 174.700 0.199 0.000 1.001 229 T CA -0.057 62.111 62.100 0.113 0.000 1.147 229 T CB -0.131 68.826 68.868 0.148 0.000 0.931 229 T HN 0.459 nan 8.240 nan 0.000 0.541 230 H N 4.005 123.191 119.070 0.194 0.000 2.846 230 H HA 0.201 4.704 4.556 -0.088 0.000 0.278 230 H C 0.858 176.339 175.328 0.255 0.000 1.117 230 H CA -0.522 55.736 56.048 0.350 0.000 1.406 230 H CB 0.359 30.312 29.762 0.320 0.000 1.445 230 H HN 0.384 nan 8.280 nan 0.000 0.469 231 V N 6.330 126.484 119.914 0.400 0.000 2.295 231 V HA -0.265 3.802 4.120 -0.089 0.000 0.246 231 V C 2.183 178.497 176.094 0.366 0.000 1.049 231 V CA 1.792 64.295 62.300 0.338 0.000 1.024 231 V CB -0.891 31.099 31.823 0.278 0.000 0.648 231 V HN 0.619 nan 8.190 nan 0.000 0.447 232 F N 1.307 121.441 119.950 0.306 0.000 2.069 232 F HA -0.174 4.299 4.527 -0.089 0.000 0.298 232 F C 2.625 178.562 175.800 0.228 0.000 1.113 232 F CA 1.736 59.881 58.000 0.242 0.000 1.214 232 F CB -0.475 38.637 39.000 0.187 0.000 0.978 232 F HN -0.057 nan 8.300 nan 0.000 0.474 233 R N 0.159 120.704 120.500 0.075 0.000 2.133 233 R HA -0.158 4.128 4.340 -0.089 0.000 0.247 233 R C 1.791 178.020 176.300 -0.119 0.000 1.151 233 R CA 1.589 57.569 56.100 -0.199 0.000 0.971 233 R CB -0.662 29.465 30.300 -0.288 0.000 0.866 233 R HN 0.372 nan 8.270 nan 0.000 0.447 234 L N 0.247 121.494 121.223 0.041 0.000 2.700 234 L HA 0.107 4.394 4.340 -0.089 0.000 0.234 234 L C 1.947 178.935 176.870 0.196 0.000 1.156 234 L CA -0.007 54.926 54.840 0.156 0.000 0.946 234 L CB -0.006 42.182 42.059 0.216 0.000 1.216 234 L HN 0.098 nan 8.230 nan 0.000 0.493 235 K N 1.018 121.436 120.400 0.029 0.000 2.063 235 K HA -0.205 4.062 4.320 -0.089 0.000 0.208 235 K C 1.874 178.484 176.600 0.016 0.000 1.048 235 K CA 1.426 57.732 56.287 0.032 0.000 0.928 235 K CB 0.302 32.825 32.500 0.039 0.000 0.713 235 K HN -0.022 nan 8.250 nan 0.000 0.442 236 K N -0.222 120.171 120.400 -0.012 0.000 2.148 236 K HA -0.143 4.123 4.320 -0.089 0.000 0.204 236 K C 1.397 178.017 176.600 0.034 0.000 1.050 236 K CA 1.265 57.550 56.287 -0.003 0.000 0.942 236 K CB -0.529 31.963 32.500 -0.014 0.000 0.724 236 K HN 0.406 nan 8.250 nan 0.000 0.446 237 W N 1.083 122.364 121.300 -0.032 0.000 2.379 237 W HA -0.075 4.531 4.660 -0.090 0.000 0.307 237 W C 1.403 177.884 176.519 -0.063 0.000 1.200 237 W CA 1.277 58.598 57.345 -0.040 0.000 1.297 237 W CB -0.211 29.250 29.460 -0.000 0.000 1.140 237 W HN -0.058 nan 8.180 nan 0.000 0.507 238 I N 0.728 121.183 120.570 -0.192 0.000 2.163 238 I HA -0.381 3.736 4.170 -0.089 0.000 0.243 238 I C 2.558 178.364 176.117 -0.518 0.000 1.085 238 I CA 1.805 62.814 61.300 -0.486 0.000 1.347 238 I CB -0.877 37.061 38.000 -0.103 0.000 1.044 238 I HN 0.141 nan 8.210 nan 0.000 0.408 239 Q N 0.417 120.040 119.800 -0.296 0.000 2.084 239 Q HA -0.221 4.066 4.340 -0.089 0.000 0.202 239 Q C 2.328 178.139 176.000 -0.315 0.000 0.978 239 Q CA 1.199 56.848 55.803 -0.255 0.000 0.844 239 Q CB -0.108 28.552 28.738 -0.130 0.000 0.898 239 Q HN 0.289 nan 8.270 nan 0.000 0.426 240 K N 0.642 120.846 120.400 -0.326 0.000 2.032 240 K HA -0.140 4.127 4.320 -0.089 0.000 0.209 240 K C 2.043 178.391 176.600 -0.420 0.000 1.048 240 K CA 1.539 57.637 56.287 -0.315 0.000 0.927 240 K CB -0.326 32.038 32.500 -0.227 0.000 0.712 240 K HN 0.265 nan 8.250 nan 0.000 0.441 241 V N -0.603 118.946 119.914 -0.609 0.000 2.788 241 V HA -0.055 4.011 4.120 -0.089 0.000 0.251 241 V C 2.096 177.898 176.094 -0.486 0.000 1.068 241 V CA 0.851 62.852 62.300 -0.499 0.000 1.090 241 V CB -0.164 31.207 31.823 -0.753 0.000 0.710 241 V HN 0.192 nan 8.190 nan 0.000 0.467 242 I N 0.684 120.841 120.570 -0.687 0.000 2.202 242 I HA -0.123 3.994 4.170 -0.089 0.000 0.242 242 I C 2.205 178.139 176.117 -0.304 0.000 1.091 242 I CA 1.987 62.863 61.300 -0.707 0.000 1.368 242 I CB -0.360 37.115 38.000 -0.876 0.000 1.058 242 I HN 0.294 nan 8.210 nan 0.000 0.410 243 D N -0.152 120.072 120.400 -0.293 0.000 2.269 243 D HA -0.176 4.411 4.640 -0.089 0.000 0.208 243 D C 2.002 178.156 176.300 -0.243 0.000 0.963 243 D CA 0.784 54.662 54.000 -0.203 0.000 0.864 243 D CB 0.053 40.745 40.800 -0.179 0.000 0.936 243 D HN 0.376 nan 8.370 nan 0.000 0.505 244 Q N -1.276 118.285 119.800 -0.399 0.000 2.204 244 Q HA 0.030 4.317 4.340 -0.089 0.000 0.198 244 Q C -0.111 175.433 176.000 -0.760 0.000 0.946 244 Q CA 0.620 56.006 55.803 -0.695 0.000 0.859 244 Q CB 0.331 28.437 28.738 -1.054 0.000 0.946 244 Q HN 0.073 nan 8.270 nan 0.000 0.474 245 F N 0.000 119.924 119.950 -0.043 0.000 2.286 245 F HA 0.000 4.474 4.527 -0.088 0.000 0.279 245 F CA 0.000 58.051 58.000 0.085 0.000 1.383 245 F CB 0.000 39.061 39.000 0.102 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574