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 3aax_1_A DATA FIRST_RESID 4 DATA SEQUENCE CDVLVSADWA ESNLHAPKVV FVEVDEDTSA YDRDHIAGAI KLDWRTDLQD DATA SEQUENCE PVKRDFVDAQ QFSKLLSERG IANEDTVILY GGNNNWFAAY AYWYFKLYGH DATA SEQUENCE EKVKLLDGGR KKWELDGRPL SSDPVSRPVT SYTASPPDNT IRAFRDEVLA DATA SEQUENCE AINVKNLIDV RSPDEFSGKI LAPAHLXXEQ SQRPGHIPGA INVPWSRAAN DATA SEQUENCE EDGTFKSDEE LAKLYADAGL DNSKETIAYC RIGERSSHTW FVLRELLGHQ DATA SEQUENCE NVKNYDGSWT EYGSLVGAPI ELGS 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.928 174.990 -0.103 0.000 1.270 4 C CA 0.000 58.968 59.018 -0.084 0.000 1.963 4 C CB 0.000 27.692 27.740 -0.081 0.000 2.134 5 D N 0.021 120.375 120.400 -0.077 0.000 2.339 5 D HA 0.190 4.579 4.640 -0.418 0.000 0.217 5 D C 0.696 176.979 176.300 -0.028 0.000 1.050 5 D CA 1.012 54.978 54.000 -0.057 0.000 0.856 5 D CB 0.710 41.487 40.800 -0.038 0.000 0.922 5 D HN 0.322 nan 8.370 nan 0.000 0.518 6 V N 0.202 120.100 119.914 -0.027 0.000 3.432 6 V HA 0.300 4.169 4.120 -0.418 0.000 0.290 6 V C -0.571 175.584 176.094 0.102 0.000 1.591 6 V CA -0.112 62.231 62.300 0.072 0.000 1.069 6 V CB 1.009 32.831 31.823 -0.002 0.000 0.892 6 V HN 0.028 nan 8.190 nan 0.000 0.436 7 L N 1.337 122.554 121.223 -0.009 0.000 2.482 7 L HA 0.675 4.765 4.340 -0.418 0.000 0.263 7 L C -1.321 175.484 176.870 -0.109 0.000 0.957 7 L CA -0.580 54.255 54.840 -0.009 0.000 0.836 7 L CB 2.344 44.414 42.059 0.020 0.000 1.324 7 L HN 0.055 nan 8.230 nan 0.000 0.406 8 V N 0.455 120.307 119.914 -0.103 0.000 2.823 8 V HA 0.734 4.603 4.120 -0.418 0.000 0.312 8 V C -0.069 176.060 176.094 0.058 0.000 1.072 8 V CA -0.601 61.596 62.300 -0.172 0.000 0.937 8 V CB 1.746 33.314 31.823 -0.426 0.000 1.013 8 V HN 0.845 nan 8.190 nan 0.000 0.430 9 S N 2.851 118.630 115.700 0.132 0.000 2.632 9 S HA 0.678 4.897 4.470 -0.418 0.000 0.271 9 S C 1.401 176.191 174.600 0.316 0.000 1.260 9 S CA 0.062 58.388 58.200 0.210 0.000 1.010 9 S CB 1.465 64.775 63.200 0.184 0.000 0.965 9 S HN 1.992 nan 8.310 nan 0.000 0.534 10 A N 1.682 124.673 122.820 0.285 0.000 1.948 10 A HA -0.131 3.938 4.320 -0.418 0.000 0.220 10 A C 1.780 179.520 177.584 0.261 0.000 1.177 10 A CA 2.281 54.529 52.037 0.351 0.000 0.636 10 A CB -1.527 17.601 19.000 0.214 0.000 0.815 10 A HN 1.038 nan 8.150 nan 0.000 0.449 11 D N -1.790 118.716 120.400 0.177 0.000 2.087 11 D HA -0.237 4.152 4.640 -0.418 0.000 0.192 11 D C 1.694 178.124 176.300 0.216 0.000 0.993 11 D CA 1.718 55.796 54.000 0.129 0.000 0.828 11 D CB -0.403 40.460 40.800 0.106 0.000 0.968 11 D HN 0.614 nan 8.370 nan 0.000 0.448 12 W N 1.013 122.378 121.300 0.109 0.000 2.321 12 W HA -0.226 4.191 4.660 -0.404 0.000 0.306 12 W C 2.300 178.929 176.519 0.184 0.000 1.217 12 W CA 2.497 59.917 57.345 0.125 0.000 1.257 12 W CB -0.404 29.127 29.460 0.119 0.000 1.145 12 W HN 0.113 nan 8.180 nan 0.000 0.509 13 A N 0.291 123.548 122.820 0.729 0.000 1.858 13 A HA -0.286 3.784 4.320 -0.418 0.000 0.216 13 A C 1.781 179.555 177.584 0.316 0.000 1.190 13 A CA 2.184 54.644 52.037 0.706 0.000 0.617 13 A CB -1.361 18.088 19.000 0.749 0.000 0.827 13 A HN 0.439 nan 8.150 nan 0.000 0.443 14 E N 0.446 120.835 120.200 0.315 0.000 2.114 14 E HA -0.178 3.921 4.350 -0.418 0.000 0.199 14 E C 1.723 178.318 176.600 -0.008 0.000 1.008 14 E CA 1.993 58.476 56.400 0.137 0.000 0.810 14 E CB -0.395 29.284 29.700 -0.035 0.000 0.739 14 E HN 0.438 nan 8.360 nan 0.000 0.456 15 S N -0.452 115.210 115.700 -0.064 0.000 2.650 15 S HA 0.157 4.376 4.470 -0.418 0.000 0.219 15 S C 0.505 174.958 174.600 -0.243 0.000 0.960 15 S CA 0.105 58.219 58.200 -0.143 0.000 0.925 15 S CB -0.137 62.969 63.200 -0.157 0.000 0.775 15 S HN 0.328 nan 8.310 nan 0.000 0.525 16 N N 0.388 118.927 118.700 -0.267 0.000 2.307 16 N HA 0.268 4.757 4.740 -0.418 0.000 0.248 16 N C 0.710 176.161 175.510 -0.099 0.000 1.322 16 N CA 0.065 52.946 53.050 -0.282 0.000 0.861 16 N CB 0.477 38.526 38.487 -0.731 0.000 1.303 16 N HN 0.218 nan 8.380 nan 0.000 0.498 17 L N 0.124 121.195 121.223 -0.253 0.000 2.051 17 L HA -0.200 3.889 4.340 -0.418 0.000 0.214 17 L C 0.237 176.752 176.870 -0.592 0.000 1.076 17 L CA 1.730 56.201 54.840 -0.616 0.000 0.758 17 L CB -0.353 41.272 42.059 -0.723 0.000 0.890 17 L HN 0.296 nan 8.230 nan 0.000 0.433 18 H N -1.451 117.618 119.070 -0.001 0.000 2.471 18 H HA 0.534 4.840 4.556 -0.416 0.000 0.234 18 H C -0.137 175.218 175.328 0.045 0.000 1.388 18 H CA -0.255 55.816 56.048 0.038 0.000 1.198 18 H CB 0.335 30.106 29.762 0.014 0.000 1.714 18 H HN 0.154 nan 8.280 nan 0.000 0.536 19 A N 1.355 124.251 122.820 0.125 0.000 2.306 19 A HA 0.447 4.516 4.320 -0.418 0.000 0.314 19 A C -1.308 176.348 177.584 0.121 0.000 1.164 19 A CA -1.482 50.611 52.037 0.093 0.000 0.822 19 A CB 0.803 19.828 19.000 0.040 0.000 1.130 19 A HN 0.215 nan 8.150 nan 0.000 0.496 20 P HA -0.242 nan 4.420 nan 0.000 0.239 20 P C 0.053 177.420 177.300 0.111 0.000 0.787 20 P CA 1.428 64.585 63.100 0.096 0.000 1.114 20 P CB 0.073 31.822 31.700 0.081 0.000 0.735 21 K N -0.302 120.164 120.400 0.110 0.000 2.765 21 K HA 0.334 4.403 4.320 -0.418 0.000 0.246 21 K C -1.007 175.670 176.600 0.128 0.000 1.254 21 K CA -0.147 56.208 56.287 0.114 0.000 1.219 21 K CB -0.047 32.513 32.500 0.099 0.000 1.747 21 K HN -0.035 nan 8.250 nan 0.000 0.372 22 V N 1.807 121.807 119.914 0.142 0.000 2.524 22 V HA 0.247 4.116 4.120 -0.418 0.000 0.297 22 V C -0.439 175.740 176.094 0.142 0.000 1.035 22 V CA -0.998 61.383 62.300 0.135 0.000 0.867 22 V CB 1.978 33.922 31.823 0.202 0.000 1.004 22 V HN 0.044 nan 8.190 nan 0.000 0.426 23 V N 4.966 124.913 119.914 0.054 0.000 2.417 23 V HA 0.535 4.404 4.120 -0.418 0.000 0.291 23 V C -0.596 175.494 176.094 -0.006 0.000 1.024 23 V CA -0.564 61.791 62.300 0.092 0.000 0.861 23 V CB 1.496 33.359 31.823 0.066 0.000 0.985 23 V HN 0.631 nan 8.190 nan 0.000 0.436 24 F N 3.593 123.582 119.950 0.064 0.000 2.411 24 F HA 0.624 4.909 4.527 -0.403 0.000 0.350 24 F C 0.193 176.070 175.800 0.128 0.000 1.114 24 F CA -0.454 57.601 58.000 0.092 0.000 1.135 24 F CB 1.714 40.743 39.000 0.048 0.000 1.120 24 F HN 0.195 nan 8.300 nan 0.000 0.495 25 V N 3.026 123.091 119.914 0.252 0.000 2.588 25 V HA 0.322 4.192 4.120 -0.418 0.000 0.304 25 V C -0.478 175.628 176.094 0.020 0.000 1.042 25 V CA -1.070 61.299 62.300 0.115 0.000 0.877 25 V CB 1.783 33.611 31.823 0.009 0.000 0.996 25 V HN 0.695 nan 8.190 nan 0.000 0.425 26 E N 3.278 123.377 120.200 -0.168 0.000 2.156 26 E HA 0.647 4.746 4.350 -0.418 0.000 0.279 26 E C -1.565 174.862 176.600 -0.289 0.000 0.965 26 E CA -0.438 55.627 56.400 -0.558 0.000 0.789 26 E CB 1.795 31.196 29.700 -0.499 0.000 1.098 26 E HN 0.522 nan 8.360 nan 0.000 0.397 27 V N 4.853 124.637 119.914 -0.218 0.000 2.444 27 V HA 0.441 4.310 4.120 -0.418 0.000 0.294 27 V C -0.405 175.705 176.094 0.025 0.000 1.022 27 V CA -0.764 61.527 62.300 -0.016 0.000 0.850 27 V CB 1.654 33.560 31.823 0.138 0.000 0.992 27 V HN 0.733 nan 8.190 nan 0.000 0.426 28 D N 2.225 122.622 120.400 -0.004 0.000 2.599 28 D HA 0.265 4.654 4.640 -0.418 0.000 0.252 28 D C 0.569 176.668 176.300 -0.336 0.000 1.232 28 D CA -0.359 53.585 54.000 -0.092 0.000 0.819 28 D CB 2.682 43.454 40.800 -0.047 0.000 1.401 28 D HN 0.643 nan 8.370 nan 0.000 0.429 29 E N 0.292 119.980 120.200 -0.853 0.000 2.347 29 E HA -0.022 4.077 4.350 -0.418 0.000 0.196 29 E C 0.570 177.040 176.600 -0.216 0.000 1.008 29 E CA 1.119 57.108 56.400 -0.685 0.000 0.852 29 E CB 0.335 29.388 29.700 -1.077 0.000 0.783 29 E HN 0.287 nan 8.360 nan 0.000 0.505 30 D N -0.662 119.643 120.400 -0.158 0.000 2.735 30 D HA 0.008 4.397 4.640 -0.418 0.000 0.267 30 D C 0.570 176.853 176.300 -0.028 0.000 1.081 30 D CA 2.201 56.166 54.000 -0.058 0.000 0.980 30 D CB 0.244 41.026 40.800 -0.029 0.000 1.129 30 D HN 0.064 nan 8.370 nan 0.000 0.459 31 T N -1.808 112.736 114.554 -0.016 0.000 5.686 31 T HA -0.221 3.878 4.350 -0.418 0.000 0.270 31 T C 1.128 175.874 174.700 0.077 0.000 2.206 31 T CA 1.516 63.626 62.100 0.017 0.000 3.748 31 T CB -2.228 66.625 68.868 -0.024 0.000 0.697 31 T HN 0.257 nan 8.240 nan 0.000 1.085 32 S N -0.155 115.581 115.700 0.060 0.000 2.461 32 S HA 0.351 4.570 4.470 -0.418 0.000 0.228 32 S C 2.263 176.919 174.600 0.093 0.000 1.005 32 S CA 1.082 59.326 58.200 0.072 0.000 0.942 32 S CB -0.176 63.052 63.200 0.047 0.000 0.776 32 S HN 0.892 nan 8.310 nan 0.000 0.514 33 A N 0.658 123.536 122.820 0.097 0.000 1.929 33 A HA 0.068 4.137 4.320 -0.418 0.000 0.216 33 A C 1.986 179.660 177.584 0.150 0.000 1.176 33 A CA 1.184 53.282 52.037 0.102 0.000 0.628 33 A CB -1.087 17.966 19.000 0.088 0.000 0.816 33 A HN 0.671 nan 8.150 nan 0.000 0.444 34 Y N 1.243 121.584 120.300 0.070 0.000 2.242 34 Y HA -0.112 4.188 4.550 -0.417 0.000 0.291 34 Y C 0.694 176.708 175.900 0.190 0.000 1.137 34 Y CA 1.582 59.761 58.100 0.132 0.000 1.181 34 Y CB -0.001 38.481 38.460 0.038 0.000 0.989 34 Y HN 0.296 nan 8.280 nan 0.000 0.527 35 D N 0.374 120.941 120.400 0.280 0.000 2.348 35 D HA -0.033 4.357 4.640 -0.418 0.000 0.248 35 D C 1.450 177.799 176.300 0.082 0.000 1.142 35 D CA 0.693 54.808 54.000 0.190 0.000 0.904 35 D CB -0.104 40.792 40.800 0.161 0.000 0.901 35 D HN 0.703 nan 8.370 nan 0.000 0.523 36 R N -1.661 118.860 120.500 0.034 0.000 3.062 36 R HA 0.206 4.295 4.340 -0.418 0.000 0.161 36 R C -0.370 175.867 176.300 -0.104 0.000 0.778 36 R CA -0.261 55.828 56.100 -0.018 0.000 1.168 36 R CB 0.965 31.268 30.300 0.005 0.000 1.618 36 R HN -0.194 nan 8.270 nan 0.000 0.566 37 D N 1.317 121.655 120.400 -0.105 0.000 2.879 37 D HA 0.367 4.756 4.640 -0.418 0.000 0.236 37 D C -1.246 174.963 176.300 -0.152 0.000 1.171 37 D CA -0.264 53.625 54.000 -0.185 0.000 0.868 37 D CB 1.995 42.759 40.800 -0.060 0.000 1.598 37 D HN 0.410 nan 8.370 nan 0.000 0.497 38 H N -0.420 118.568 119.070 -0.136 0.000 3.003 38 H HA 0.366 4.672 4.556 -0.417 0.000 0.327 38 H C -0.618 174.643 175.328 -0.111 0.000 1.353 38 H CA -0.796 55.187 56.048 -0.108 0.000 1.142 38 H CB 0.589 30.127 29.762 -0.373 0.000 1.864 38 H HN 0.215 nan 8.280 nan 0.000 0.529 39 I N 1.710 122.291 120.570 0.018 0.000 2.683 39 I HA 0.085 4.004 4.170 -0.418 0.000 0.286 39 I C 1.146 177.266 176.117 0.005 0.000 1.175 39 I CA 0.107 61.263 61.300 -0.240 0.000 1.429 39 I CB 0.600 38.133 38.000 -0.779 0.000 1.371 39 I HN 0.681 nan 8.210 nan 0.000 0.569 40 A N 5.238 128.032 122.820 -0.044 0.000 2.566 40 A HA 0.356 4.425 4.320 -0.418 0.000 0.245 40 A C 1.303 178.884 177.584 -0.005 0.000 1.056 40 A CA 0.646 52.709 52.037 0.044 0.000 0.757 40 A CB -0.451 18.592 19.000 0.072 0.000 0.979 40 A HN 1.261 nan 8.150 nan 0.000 0.508 41 G N 1.046 109.926 108.800 0.133 0.000 2.217 41 G HA2 0.135 3.844 3.960 -0.418 0.000 0.246 41 G HA3 0.135 3.844 3.960 -0.418 0.000 0.246 41 G C 0.646 175.629 174.900 0.139 0.000 0.990 41 G CA 0.443 45.619 45.100 0.128 0.000 0.627 41 G HN 2.241 nan 8.290 nan 0.000 0.522 42 A N 0.443 123.353 122.820 0.149 0.000 2.445 42 A HA 0.678 4.747 4.320 -0.418 0.000 0.242 42 A C 0.686 178.399 177.584 0.215 0.000 1.075 42 A CA 0.496 52.680 52.037 0.244 0.000 0.777 42 A CB 0.052 19.280 19.000 0.379 0.000 1.013 42 A HN 1.673 nan 8.150 nan 0.000 0.493 43 I N -0.651 120.010 120.570 0.153 0.000 2.863 43 I HA 0.734 4.653 4.170 -0.418 0.000 0.311 43 I C -0.123 175.819 176.117 -0.292 0.000 1.026 43 I CA -1.134 60.150 61.300 -0.028 0.000 1.077 43 I CB 1.984 39.966 38.000 -0.030 0.000 1.262 43 I HN 0.704 nan 8.210 nan 0.000 0.461 44 K N 3.242 123.273 120.400 -0.615 0.000 2.270 44 K HA 0.643 4.712 4.320 -0.418 0.000 0.255 44 K C -1.908 174.488 176.600 -0.341 0.000 0.936 44 K CA -0.740 55.120 56.287 -0.712 0.000 0.809 44 K CB 2.166 33.886 32.500 -1.301 0.000 1.131 44 K HN 0.500 nan 8.250 nan 0.000 0.427 45 L N 2.749 123.848 121.223 -0.207 0.000 2.325 45 L HA 0.282 4.371 4.340 -0.418 0.000 0.281 45 L C -0.633 176.205 176.870 -0.054 0.000 1.004 45 L CA -0.268 54.516 54.840 -0.093 0.000 0.823 45 L CB 1.464 43.532 42.059 0.016 0.000 1.236 45 L HN 0.816 nan 8.230 nan 0.000 0.415 46 D N 1.614 121.980 120.400 -0.057 0.000 2.295 46 D HA -0.056 4.334 4.640 -0.418 0.000 0.248 46 D C 0.583 176.906 176.300 0.038 0.000 1.154 46 D CA -0.278 53.708 54.000 -0.023 0.000 0.857 46 D CB 0.980 41.750 40.800 -0.051 0.000 1.117 46 D HN 0.602 nan 8.370 nan 0.000 0.468 47 W N 5.614 126.851 121.300 -0.104 0.000 2.358 47 W HA -0.118 4.282 4.660 -0.434 0.000 0.303 47 W C 2.012 178.503 176.519 -0.047 0.000 1.208 47 W CA 1.096 58.412 57.345 -0.049 0.000 1.274 47 W CB 0.204 29.590 29.460 -0.122 0.000 1.138 47 W HN 0.479 nan 8.180 nan 0.000 0.515 48 R N -1.437 119.047 120.500 -0.027 0.000 2.062 48 R HA -0.072 4.017 4.340 -0.418 0.000 0.229 48 R C 2.336 178.522 176.300 -0.189 0.000 1.128 48 R CA 1.799 57.793 56.100 -0.176 0.000 0.960 48 R CB -1.076 29.226 30.300 0.003 0.000 0.855 48 R HN 0.048 nan 8.270 nan 0.000 0.432 49 T N 0.043 114.529 114.554 -0.112 0.000 3.054 49 T HA -0.014 4.086 4.350 -0.418 0.000 0.259 49 T C 0.797 175.428 174.700 -0.114 0.000 1.092 49 T CA 0.839 62.879 62.100 -0.100 0.000 1.121 49 T CB 0.107 68.936 68.868 -0.065 0.000 0.912 49 T HN 0.141 nan 8.240 nan 0.000 0.489 50 D N 0.286 120.612 120.400 -0.123 0.000 2.394 50 D HA 0.225 4.614 4.640 -0.418 0.000 0.226 50 D C 1.743 177.953 176.300 -0.149 0.000 0.990 50 D CA 0.441 54.368 54.000 -0.121 0.000 0.902 50 D CB 0.269 41.011 40.800 -0.098 0.000 1.038 50 D HN 0.360 nan 8.370 nan 0.000 0.499 51 L N 0.418 121.514 121.223 -0.212 0.000 2.554 51 L HA 0.116 4.205 4.340 -0.418 0.000 0.225 51 L C 0.460 177.094 176.870 -0.393 0.000 1.104 51 L CA 0.231 54.891 54.840 -0.300 0.000 0.866 51 L CB 0.236 42.135 42.059 -0.267 0.000 1.047 51 L HN -0.190 nan 8.230 nan 0.000 0.468 52 Q N 0.120 119.688 119.800 -0.387 0.000 2.215 52 Q HA 0.225 4.314 4.340 -0.418 0.000 0.256 52 Q C -0.721 175.161 176.000 -0.197 0.000 0.972 52 Q CA -0.457 55.151 55.803 -0.326 0.000 0.889 52 Q CB 1.621 30.107 28.738 -0.421 0.000 1.281 52 Q HN -0.019 nan 8.270 nan 0.000 0.456 53 D N 1.179 121.485 120.400 -0.157 0.000 2.382 53 D HA 0.089 4.478 4.640 -0.418 0.000 0.245 53 D C -1.544 174.693 176.300 -0.105 0.000 1.120 53 D CA -1.439 52.488 54.000 -0.121 0.000 0.890 53 D CB 1.307 42.039 40.800 -0.113 0.000 1.201 53 D HN 0.139 nan 8.370 nan 0.000 0.433 54 P HA -0.064 nan 4.420 nan 0.000 0.221 54 P C 1.106 178.373 177.300 -0.056 0.000 1.150 54 P CA 0.489 63.547 63.100 -0.069 0.000 0.800 54 P CB 0.497 32.161 31.700 -0.060 0.000 0.787 55 V N -1.532 118.348 119.914 -0.055 0.000 2.870 55 V HA 0.085 3.954 4.120 -0.418 0.000 0.232 55 V C 0.927 176.995 176.094 -0.044 0.000 1.161 55 V CA 0.565 62.839 62.300 -0.044 0.000 1.204 55 V CB -0.563 31.235 31.823 -0.041 0.000 1.003 55 V HN -0.070 nan 8.190 nan 0.000 0.499 56 K N 1.569 121.937 120.400 -0.053 0.000 2.202 56 K HA 0.264 4.333 4.320 -0.418 0.000 0.264 56 K C 0.166 176.732 176.600 -0.056 0.000 1.010 56 K CA -0.602 55.654 56.287 -0.052 0.000 0.940 56 K CB 0.717 33.179 32.500 -0.063 0.000 0.983 56 K HN 0.034 nan 8.250 nan 0.000 0.475 57 R N 3.070 123.547 120.500 -0.038 0.000 2.459 57 R HA -0.011 4.078 4.340 -0.418 0.000 0.301 57 R C -1.039 175.231 176.300 -0.049 0.000 1.286 57 R CA 0.783 56.868 56.100 -0.025 0.000 1.046 57 R CB -0.961 29.342 30.300 0.004 0.000 1.071 57 R HN 0.654 nan 8.270 nan 0.000 0.512 58 D N 2.693 123.038 120.400 -0.090 0.000 2.798 58 D HA 0.124 4.513 4.640 -0.418 0.000 0.265 58 D C -1.061 175.118 176.300 -0.202 0.000 1.223 58 D CA -0.501 53.382 54.000 -0.196 0.000 0.743 58 D CB 0.663 41.318 40.800 -0.242 0.000 1.276 58 D HN 0.149 nan 8.370 nan 0.000 0.421 59 F N -0.022 119.855 119.950 -0.123 0.000 2.411 59 F HA 0.697 4.988 4.527 -0.393 0.000 0.324 59 F C 0.807 176.477 175.800 -0.217 0.000 1.086 59 F CA -1.143 56.688 58.000 -0.281 0.000 1.028 59 F CB -0.193 38.518 39.000 -0.481 0.000 1.284 59 F HN 0.087 nan 8.300 nan 0.000 0.501 60 V N 0.052 119.972 119.914 0.009 0.000 3.032 60 V HA 0.156 4.025 4.120 -0.418 0.000 0.307 60 V C -0.036 176.098 176.094 0.068 0.000 1.097 60 V CA -0.771 61.521 62.300 -0.013 0.000 1.191 60 V CB 0.099 31.906 31.823 -0.027 0.000 0.964 60 V HN 0.953 nan 8.190 nan 0.000 0.494 61 D N 2.957 123.348 120.400 -0.016 0.000 2.432 61 D HA 0.500 4.889 4.640 -0.418 0.000 0.258 61 D C 1.143 177.296 176.300 -0.246 0.000 1.146 61 D CA -0.072 53.926 54.000 -0.004 0.000 1.015 61 D CB 1.509 42.297 40.800 -0.020 0.000 1.107 61 D HN 0.759 nan 8.370 nan 0.000 0.529 62 A N 0.297 122.926 122.820 -0.318 0.000 1.881 62 A HA -0.364 3.705 4.320 -0.418 0.000 0.219 62 A C 2.167 179.607 177.584 -0.240 0.000 1.215 62 A CA 3.094 54.843 52.037 -0.480 0.000 0.648 62 A CB -1.313 17.603 19.000 -0.140 0.000 0.832 62 A HN 0.732 nan 8.150 nan 0.000 0.455 63 Q N -1.622 118.104 119.800 -0.124 0.000 2.084 63 Q HA -0.208 3.881 4.340 -0.418 0.000 0.202 63 Q C 2.364 178.316 176.000 -0.080 0.000 0.978 63 Q CA 1.918 57.675 55.803 -0.076 0.000 0.844 63 Q CB -0.157 28.549 28.738 -0.055 0.000 0.898 63 Q HN 0.666 nan 8.270 nan 0.000 0.426 64 Q N -0.796 118.951 119.800 -0.089 0.000 2.046 64 Q HA -0.138 3.951 4.340 -0.418 0.000 0.200 64 Q C 1.909 177.852 176.000 -0.095 0.000 0.975 64 Q CA 1.141 56.893 55.803 -0.084 0.000 0.836 64 Q CB -0.390 28.303 28.738 -0.075 0.000 0.896 64 Q HN 0.419 nan 8.270 nan 0.000 0.428 65 F N 1.423 121.185 119.950 -0.313 0.000 2.120 65 F HA -0.239 4.034 4.527 -0.423 0.000 0.300 65 F C 2.355 177.983 175.800 -0.287 0.000 1.095 65 F CA 1.525 59.299 58.000 -0.376 0.000 1.249 65 F CB -0.202 38.405 39.000 -0.656 0.000 0.995 65 F HN -0.030 nan 8.300 nan 0.000 0.480 66 S N -0.015 115.614 115.700 -0.118 0.000 2.368 66 S HA -0.217 4.002 4.470 -0.418 0.000 0.224 66 S C 2.062 176.606 174.600 -0.093 0.000 1.029 66 S CA 1.389 59.574 58.200 -0.024 0.000 0.988 66 S CB -0.424 62.817 63.200 0.068 0.000 0.838 66 S HN 0.449 nan 8.310 nan 0.000 0.462 67 K N 1.226 121.564 120.400 -0.103 0.000 2.148 67 K HA 0.001 4.070 4.320 -0.418 0.000 0.204 67 K C 2.142 178.654 176.600 -0.147 0.000 1.050 67 K CA 0.772 57.001 56.287 -0.096 0.000 0.942 67 K CB -0.256 32.198 32.500 -0.078 0.000 0.724 67 K HN 0.283 nan 8.250 nan 0.000 0.446 68 L N 1.027 122.117 121.223 -0.222 0.000 1.994 68 L HA -0.174 3.915 4.340 -0.418 0.000 0.208 68 L C 2.160 178.841 176.870 -0.313 0.000 1.071 68 L CA 1.402 56.084 54.840 -0.263 0.000 0.745 68 L CB -0.457 41.410 42.059 -0.320 0.000 0.892 68 L HN 0.256 nan 8.230 nan 0.000 0.431 69 L N -0.260 120.672 121.223 -0.486 0.000 2.093 69 L HA -0.126 3.963 4.340 -0.418 0.000 0.208 69 L C 2.748 179.479 176.870 -0.233 0.000 1.085 69 L CA 1.348 55.887 54.840 -0.501 0.000 0.755 69 L CB -1.002 40.450 42.059 -1.011 0.000 0.904 69 L HN 0.166 nan 8.230 nan 0.000 0.435 70 S N -0.552 115.069 115.700 -0.132 0.000 2.351 70 S HA -0.218 4.001 4.470 -0.418 0.000 0.220 70 S C 1.773 176.345 174.600 -0.046 0.000 1.035 70 S CA 1.367 59.552 58.200 -0.025 0.000 1.031 70 S CB -0.294 62.906 63.200 -0.001 0.000 0.928 70 S HN 0.489 nan 8.310 nan 0.000 0.433 71 E N 0.097 120.253 120.200 -0.072 0.000 2.331 71 E HA -0.138 3.961 4.350 -0.418 0.000 0.199 71 E C 1.926 178.490 176.600 -0.059 0.000 1.008 71 E CA 0.756 57.119 56.400 -0.061 0.000 0.843 71 E CB -0.014 29.642 29.700 -0.072 0.000 0.761 71 E HN 0.138 nan 8.360 nan 0.000 0.507 72 R N -1.112 119.340 120.500 -0.081 0.000 2.334 72 R HA 0.097 4.186 4.340 -0.418 0.000 0.212 72 R C 0.779 177.058 176.300 -0.035 0.000 0.897 72 R CA 0.696 56.753 56.100 -0.071 0.000 1.056 72 R CB 1.011 31.245 30.300 -0.111 0.000 1.046 72 R HN 0.187 nan 8.270 nan 0.000 0.513 73 G N 0.717 109.505 108.800 -0.019 0.000 2.165 73 G HA2 -0.218 3.491 3.960 -0.418 0.000 0.226 73 G HA3 -0.218 3.491 3.960 -0.418 0.000 0.226 73 G C -0.467 174.459 174.900 0.043 0.000 1.035 73 G CA -0.216 44.897 45.100 0.021 0.000 0.744 73 G HN 0.092 nan 8.290 nan 0.000 0.501 74 I N 1.231 121.815 120.570 0.024 0.000 2.336 74 I HA 0.722 4.641 4.170 -0.418 0.000 0.292 74 I C 0.642 176.904 176.117 0.242 0.000 0.991 74 I CA -0.467 60.877 61.300 0.073 0.000 1.227 74 I CB 1.677 39.648 38.000 -0.049 0.000 1.366 74 I HN 0.450 nan 8.210 nan 0.000 0.466 75 A N 5.063 128.070 122.820 0.312 0.000 2.337 75 A HA 0.486 4.555 4.320 -0.418 0.000 0.331 75 A C 0.971 178.822 177.584 0.445 0.000 1.137 75 A CA -0.622 51.629 52.037 0.356 0.000 0.807 75 A CB 0.611 19.719 19.000 0.181 0.000 1.250 75 A HN 0.771 nan 8.150 nan 0.000 0.468 76 N N 0.161 118.964 118.700 0.171 0.000 2.132 76 N HA -0.160 4.329 4.740 -0.418 0.000 0.191 76 N C 0.462 175.996 175.510 0.040 0.000 1.015 76 N CA 1.487 54.535 53.050 -0.003 0.000 0.864 76 N CB 0.156 38.488 38.487 -0.258 0.000 1.006 76 N HN 0.635 nan 8.380 nan 0.000 0.430 77 E N 0.884 121.121 120.200 0.062 0.000 2.489 77 E HA 0.062 4.161 4.350 -0.418 0.000 0.193 77 E C -0.264 176.397 176.600 0.100 0.000 1.057 77 E CA 0.146 56.569 56.400 0.038 0.000 0.866 77 E CB -0.180 29.538 29.700 0.030 0.000 0.916 77 E HN 0.270 nan 8.360 nan 0.000 0.500 78 D N 1.195 121.712 120.400 0.195 0.000 2.399 78 D HA 0.045 4.434 4.640 -0.418 0.000 0.241 78 D C -0.082 176.354 176.300 0.227 0.000 1.133 78 D CA 0.538 54.658 54.000 0.201 0.000 0.890 78 D CB 0.844 41.775 40.800 0.218 0.000 1.201 78 D HN -0.214 nan 8.370 nan 0.000 0.432 79 T N 1.338 115.981 114.554 0.148 0.000 2.743 79 T HA 0.323 4.422 4.350 -0.418 0.000 0.293 79 T C 0.040 174.748 174.700 0.015 0.000 0.945 79 T CA -0.573 61.595 62.100 0.113 0.000 1.030 79 T CB 0.788 69.712 68.868 0.094 0.000 0.912 79 T HN -0.026 nan 8.240 nan 0.000 0.483 80 V N 5.726 125.609 119.914 -0.052 0.000 2.394 80 V HA 0.417 4.286 4.120 -0.418 0.000 0.282 80 V C -0.083 175.845 176.094 -0.276 0.000 1.031 80 V CA -0.909 61.247 62.300 -0.241 0.000 0.881 80 V CB 1.197 32.697 31.823 -0.538 0.000 0.982 80 V HN 0.708 nan 8.190 nan 0.000 0.451 81 I N 6.346 126.707 120.570 -0.349 0.000 2.330 81 I HA 0.459 4.378 4.170 -0.418 0.000 0.289 81 I C -0.242 175.817 176.117 -0.097 0.000 1.001 81 I CA -0.371 60.733 61.300 -0.327 0.000 1.193 81 I CB 1.311 38.834 38.000 -0.795 0.000 1.345 81 I HN 0.411 nan 8.210 nan 0.000 0.461 82 L N 8.003 129.226 121.223 -0.000 0.000 2.322 82 L HA 0.561 4.650 4.340 -0.418 0.000 0.279 82 L C -0.708 176.289 176.870 0.212 0.000 1.036 82 L CA -0.757 54.135 54.840 0.085 0.000 0.807 82 L CB 1.463 43.554 42.059 0.054 0.000 1.226 82 L HN 0.575 nan 8.230 nan 0.000 0.433 83 Y N 0.809 121.133 120.300 0.040 0.000 2.641 83 Y HA 0.881 5.177 4.550 -0.423 0.000 0.333 83 Y C -0.581 175.352 175.900 0.056 0.000 1.174 83 Y CA -0.838 57.285 58.100 0.038 0.000 1.057 83 Y CB 1.461 39.932 38.460 0.019 0.000 1.322 83 Y HN 0.674 nan 8.280 nan 0.000 0.457 84 G N -0.082 108.702 108.800 -0.027 0.000 2.430 84 G HA2 0.525 4.234 3.960 -0.418 0.000 0.300 84 G HA3 0.525 4.234 3.960 -0.418 0.000 0.300 84 G C -0.904 174.008 174.900 0.021 0.000 1.330 84 G CA -0.267 44.775 45.100 -0.096 0.000 0.813 84 G HN 1.250 nan 8.290 nan 0.000 0.487 85 G N -1.375 107.434 108.800 0.014 0.000 2.510 85 G HA2 0.439 4.148 3.960 -0.418 0.000 0.280 85 G HA3 0.439 4.148 3.960 -0.418 0.000 0.280 85 G C 0.178 175.040 174.900 -0.063 0.000 1.386 85 G CA 0.224 45.321 45.100 -0.005 0.000 1.047 85 G HN 1.241 nan 8.290 nan 0.000 0.527 86 N N 0.951 119.563 118.700 -0.147 0.000 2.688 86 N HA -0.177 4.312 4.740 -0.418 0.000 0.258 86 N C 0.004 174.996 175.510 -0.862 0.000 1.016 86 N CA 1.031 53.842 53.050 -0.398 0.000 0.747 86 N CB -1.140 37.315 38.487 -0.055 0.000 0.895 86 N HN 0.704 nan 8.380 nan 0.000 0.543 87 N N -0.725 117.579 118.700 -0.661 0.000 2.710 87 N HA -0.269 4.220 4.740 -0.418 0.000 0.249 87 N C 0.194 175.388 175.510 -0.527 0.000 1.059 87 N CA 1.216 53.876 53.050 -0.650 0.000 0.720 87 N CB -1.115 36.795 38.487 -0.961 0.000 0.983 87 N HN 0.666 nan 8.380 nan 0.000 0.544 88 N N -2.097 116.441 118.700 -0.270 0.000 2.753 88 N HA -0.198 4.291 4.740 -0.418 0.000 0.251 88 N C 0.806 176.297 175.510 -0.031 0.000 1.097 88 N CA 1.408 54.408 53.050 -0.084 0.000 0.786 88 N CB -0.932 37.535 38.487 -0.034 0.000 1.137 88 N HN 0.499 nan 8.380 nan 0.000 0.566 89 W N -0.051 121.065 121.300 -0.307 0.000 2.332 89 W HA -0.067 4.337 4.660 -0.427 0.000 0.321 89 W C 1.967 178.188 176.519 -0.497 0.000 1.219 89 W CA 1.162 58.164 57.345 -0.571 0.000 1.277 89 W CB -1.422 27.415 29.460 -1.039 0.000 1.161 89 W HN 0.252 nan 8.180 nan 0.000 0.476 90 F N 0.244 120.215 119.950 0.035 0.000 2.407 90 F HA 0.013 4.286 4.527 -0.423 0.000 0.299 90 F C 2.428 178.273 175.800 0.075 0.000 1.097 90 F CA 1.160 59.135 58.000 -0.041 0.000 1.422 90 F CB -1.372 37.533 39.000 -0.159 0.000 1.067 90 F HN -0.161 nan 8.300 nan 0.000 0.539 91 A N 0.316 123.249 122.820 0.189 0.000 1.902 91 A HA -0.036 4.033 4.320 -0.418 0.000 0.217 91 A C 2.428 180.097 177.584 0.142 0.000 1.181 91 A CA 1.633 53.754 52.037 0.140 0.000 0.623 91 A CB -1.139 17.903 19.000 0.070 0.000 0.818 91 A HN 0.288 nan 8.150 nan 0.000 0.443 92 A N -2.071 120.788 122.820 0.066 0.000 2.014 92 A HA -0.006 4.064 4.320 -0.418 0.000 0.218 92 A C 2.083 179.748 177.584 0.136 0.000 1.163 92 A CA 1.383 53.439 52.037 0.032 0.000 0.652 92 A CB -0.629 18.337 19.000 -0.056 0.000 0.808 92 A HN 0.544 nan 8.150 nan 0.000 0.449 93 Y N 0.282 120.551 120.300 -0.052 0.000 2.200 93 Y HA -0.036 4.253 4.550 -0.436 0.000 0.290 93 Y C 2.811 178.532 175.900 -0.299 0.000 1.137 93 Y CA 0.525 58.505 58.100 -0.200 0.000 1.163 93 Y CB -0.780 37.574 38.460 -0.177 0.000 0.988 93 Y HN 0.323 nan 8.280 nan 0.000 0.518 94 A N -1.028 121.926 122.820 0.224 0.000 1.902 94 A HA -0.264 3.805 4.320 -0.418 0.000 0.217 94 A C 2.156 180.020 177.584 0.467 0.000 1.181 94 A CA 1.592 53.854 52.037 0.374 0.000 0.623 94 A CB -1.555 17.732 19.000 0.478 0.000 0.818 94 A HN 0.599 nan 8.150 nan 0.000 0.443 95 Y N -1.322 119.138 120.300 0.267 0.000 2.151 95 Y HA -0.280 4.499 4.550 0.381 0.000 0.284 95 Y C 2.124 178.240 175.900 0.359 0.000 1.166 95 Y CA 2.178 60.446 58.100 0.281 0.000 1.163 95 Y CB -0.445 38.127 38.460 0.186 0.000 0.974 95 Y HN 0.543 nan 8.280 nan 0.000 0.511 96 W N -0.458 120.959 121.300 0.195 0.000 2.409 96 W HA -0.209 4.200 4.660 -0.420 0.000 0.299 96 W C 1.809 178.204 176.519 -0.206 0.000 1.203 96 W CA 1.867 59.135 57.345 -0.130 0.000 1.298 96 W CB -0.867 28.338 29.460 -0.424 0.000 1.127 96 W HN 0.122 nan 8.180 nan 0.000 0.528 97 Y N -0.373 119.844 120.300 -0.137 0.000 2.151 97 Y HA -0.232 4.064 4.550 -0.423 0.000 0.284 97 Y C 2.279 177.839 175.900 -0.567 0.000 1.166 97 Y CA 1.526 59.278 58.100 -0.580 0.000 1.163 97 Y CB -1.824 36.415 38.460 -0.368 0.000 0.974 97 Y HN -0.064 nan 8.280 nan 0.000 0.511 98 F N 0.583 120.493 119.950 -0.067 0.000 2.046 98 F HA -0.250 3.970 4.527 -0.511 0.000 0.297 98 F C 2.238 177.983 175.800 -0.093 0.000 1.123 98 F CA 1.665 59.670 58.000 0.008 0.000 1.199 98 F CB -0.355 38.629 39.000 -0.028 0.000 0.972 98 F HN -0.130 nan 8.300 nan 0.000 0.474 99 K N 0.172 120.557 120.400 -0.024 0.000 2.160 99 K HA -0.191 3.878 4.320 -0.418 0.000 0.206 99 K C 2.032 178.518 176.600 -0.189 0.000 1.047 99 K CA 1.004 57.262 56.287 -0.047 0.000 0.930 99 K CB -1.183 31.353 32.500 0.060 0.000 0.720 99 K HN 0.282 nan 8.250 nan 0.000 0.450 100 L N -0.114 120.804 121.223 -0.508 0.000 2.046 100 L HA -0.158 3.932 4.340 -0.418 0.000 0.208 100 L C 1.394 177.920 176.870 -0.573 0.000 1.077 100 L CA 1.629 56.031 54.840 -0.730 0.000 0.747 100 L CB -0.279 41.043 42.059 -1.229 0.000 0.896 100 L HN 0.089 nan 8.230 nan 0.000 0.432 101 Y N 0.208 120.347 120.300 -0.268 0.000 2.495 101 Y HA 0.419 4.722 4.550 -0.411 0.000 0.293 101 Y C 1.632 177.565 175.900 0.054 0.000 1.186 101 Y CA -0.180 57.838 58.100 -0.136 0.000 1.266 101 Y CB -0.267 38.035 38.460 -0.264 0.000 1.101 101 Y HN 0.271 nan 8.280 nan 0.000 0.517 102 G N -0.519 108.368 108.800 0.146 0.000 2.132 102 G HA2 -0.287 3.423 3.960 -0.418 0.000 0.234 102 G HA3 -0.287 3.423 3.960 -0.418 0.000 0.234 102 G C 0.053 175.074 174.900 0.202 0.000 0.989 102 G CA -0.139 45.049 45.100 0.145 0.000 0.676 102 G HN 0.497 nan 8.290 nan 0.000 0.522 103 H N 0.712 119.918 119.070 0.227 0.000 2.848 103 H HA 0.289 4.571 4.556 -0.456 0.000 0.317 103 H C 1.263 176.682 175.328 0.152 0.000 1.046 103 H CA 0.986 57.200 56.048 0.277 0.000 1.470 103 H CB 0.850 30.923 29.762 0.519 0.000 1.483 103 H HN 0.532 nan 8.280 nan 0.000 0.548 104 E N 3.382 123.537 120.200 -0.075 0.000 2.024 104 E HA -0.010 4.090 4.350 -0.418 0.000 0.190 104 E C 0.106 176.743 176.600 0.062 0.000 0.974 104 E CA 0.564 56.964 56.400 -0.001 0.000 0.810 104 E CB 0.313 29.986 29.700 -0.045 0.000 0.775 104 E HN 0.491 nan 8.360 nan 0.000 0.453 105 K N 1.664 122.079 120.400 0.024 0.000 2.142 105 K HA 0.194 4.263 4.320 -0.418 0.000 0.250 105 K C -1.271 175.468 176.600 0.231 0.000 1.148 105 K CA -0.156 56.195 56.287 0.105 0.000 1.040 105 K CB 0.754 33.294 32.500 0.067 0.000 1.569 105 K HN -0.065 nan 8.250 nan 0.000 0.361 106 V N 1.715 121.734 119.914 0.174 0.000 2.531 106 V HA 0.407 4.276 4.120 -0.418 0.000 0.301 106 V C -0.354 175.832 176.094 0.154 0.000 1.034 106 V CA -1.072 61.255 62.300 0.046 0.000 0.865 106 V CB 1.588 33.321 31.823 -0.150 0.000 0.995 106 V HN 0.497 nan 8.190 nan 0.000 0.424 107 K N 3.280 123.728 120.400 0.080 0.000 2.422 107 K HA 0.693 4.762 4.320 -0.418 0.000 0.251 107 K C -1.436 175.206 176.600 0.069 0.000 0.933 107 K CA -0.913 55.439 56.287 0.108 0.000 0.798 107 K CB 2.765 35.221 32.500 -0.072 0.000 1.238 107 K HN 0.454 nan 8.250 nan 0.000 0.428 108 L N 2.424 123.672 121.223 0.041 0.000 2.379 108 L HA 0.375 4.464 4.340 -0.418 0.000 0.269 108 L C -1.046 175.829 176.870 0.008 0.000 1.084 108 L CA -0.650 54.156 54.840 -0.057 0.000 0.802 108 L CB 1.048 42.863 42.059 -0.407 0.000 1.175 108 L HN 0.480 nan 8.230 nan 0.000 0.448 109 L N 3.782 125.050 121.223 0.075 0.000 2.259 109 L HA 0.331 4.421 4.340 -0.418 0.000 0.288 109 L C -0.464 176.507 176.870 0.169 0.000 1.051 109 L CA -0.208 54.717 54.840 0.141 0.000 0.824 109 L CB 0.102 42.274 42.059 0.189 0.000 1.206 109 L HN 0.510 nan 8.230 nan 0.000 0.429 110 D N 3.984 124.497 120.400 0.188 0.000 2.586 110 D HA 0.277 4.667 4.640 -0.418 0.000 0.234 110 D C 1.239 177.635 176.300 0.159 0.000 1.132 110 D CA 1.756 55.887 54.000 0.218 0.000 0.860 110 D CB 0.811 41.745 40.800 0.222 0.000 1.159 110 D HN 0.903 nan 8.370 nan 0.000 0.490 111 G N 2.087 110.934 108.800 0.079 0.000 2.299 111 G HA2 -0.158 3.551 3.960 -0.418 0.000 0.237 111 G HA3 -0.158 3.551 3.960 -0.418 0.000 0.237 111 G C 0.964 175.916 174.900 0.086 0.000 1.027 111 G CA 0.403 45.540 45.100 0.063 0.000 0.619 111 G HN 1.496 nan 8.290 nan 0.000 0.513 112 G N -0.136 108.745 108.800 0.134 0.000 2.569 112 G HA2 -0.219 3.491 3.960 -0.418 0.000 0.259 112 G HA3 -0.219 3.491 3.960 -0.418 0.000 0.259 112 G C 0.683 175.730 174.900 0.245 0.000 1.263 112 G CA 1.220 46.427 45.100 0.179 0.000 0.928 112 G HN 1.370 nan 8.290 nan 0.000 0.572 113 R N 0.588 121.250 120.500 0.271 0.000 2.339 113 R HA 0.096 4.185 4.340 -0.418 0.000 0.199 113 R C 2.177 178.614 176.300 0.227 0.000 1.018 113 R CA 1.628 57.905 56.100 0.295 0.000 1.036 113 R CB -0.304 30.162 30.300 0.277 0.000 0.899 113 R HN 0.528 nan 8.270 nan 0.000 0.473 114 K N -0.493 120.003 120.400 0.161 0.000 2.276 114 K HA 0.039 4.108 4.320 -0.418 0.000 0.198 114 K C 1.813 178.485 176.600 0.119 0.000 1.052 114 K CA 0.253 56.607 56.287 0.112 0.000 0.984 114 K CB 0.222 32.747 32.500 0.041 0.000 0.836 114 K HN -0.056 nan 8.250 nan 0.000 0.490 115 K N 0.599 121.081 120.400 0.136 0.000 2.097 115 K HA -0.161 3.908 4.320 -0.418 0.000 0.205 115 K C 1.755 178.444 176.600 0.148 0.000 1.050 115 K CA 0.970 57.327 56.287 0.117 0.000 0.938 115 K CB -0.048 32.522 32.500 0.117 0.000 0.718 115 K HN 0.283 nan 8.250 nan 0.000 0.442 116 W N 2.290 123.604 121.300 0.023 0.000 2.311 116 W HA -0.254 4.157 4.660 -0.415 0.000 0.326 116 W C 1.497 178.017 176.519 0.001 0.000 1.239 116 W CA 1.842 59.190 57.345 0.005 0.000 1.258 116 W CB -0.321 29.134 29.460 -0.008 0.000 1.165 116 W HN 0.189 nan 8.180 nan 0.000 0.466 117 E N 0.246 120.616 120.200 0.284 0.000 2.160 117 E HA -0.252 3.847 4.350 -0.418 0.000 0.195 117 E C 2.220 178.841 176.600 0.036 0.000 0.991 117 E CA 1.633 58.123 56.400 0.150 0.000 0.810 117 E CB -0.598 29.192 29.700 0.151 0.000 0.742 117 E HN 0.378 nan 8.360 nan 0.000 0.466 118 L N 0.964 122.206 121.223 0.031 0.000 2.072 118 L HA -0.162 3.927 4.340 -0.418 0.000 0.205 118 L C 1.663 178.504 176.870 -0.048 0.000 1.079 118 L CA 0.857 55.695 54.840 -0.004 0.000 0.752 118 L CB -0.250 41.814 42.059 0.008 0.000 0.906 118 L HN 0.001 nan 8.230 nan 0.000 0.436 119 D N 0.291 120.638 120.400 -0.088 0.000 2.392 119 D HA -0.027 4.362 4.640 -0.418 0.000 0.228 119 D C 1.672 177.862 176.300 -0.183 0.000 1.003 119 D CA 1.049 54.962 54.000 -0.146 0.000 0.917 119 D CB -0.109 40.564 40.800 -0.213 0.000 0.890 119 D HN 0.412 nan 8.370 nan 0.000 0.532 120 G N 1.027 109.731 108.800 -0.160 0.000 2.175 120 G HA2 -0.373 3.336 3.960 -0.418 0.000 0.265 120 G HA3 -0.373 3.336 3.960 -0.418 0.000 0.265 120 G C 0.351 175.122 174.900 -0.214 0.000 0.979 120 G CA -0.085 44.931 45.100 -0.139 0.000 0.663 120 G HN 0.269 nan 8.290 nan 0.000 0.533 121 R N 0.587 120.828 120.500 -0.430 0.000 2.678 121 R HA 0.130 4.219 4.340 -0.418 0.000 0.264 121 R C -2.036 174.109 176.300 -0.257 0.000 0.995 121 R CA -0.288 55.446 56.100 -0.611 0.000 1.098 121 R CB -0.461 28.854 30.300 -1.642 0.000 0.949 121 R HN 0.289 nan 8.270 nan 0.000 0.422 122 P HA 0.070 nan 4.420 nan 0.000 0.267 122 P C -0.378 177.046 177.300 0.206 0.000 1.205 122 P CA 0.361 63.487 63.100 0.042 0.000 0.765 122 P CB 0.579 32.294 31.700 0.025 0.000 0.828 123 L N 1.726 123.024 121.223 0.126 0.000 2.330 123 L HA 0.542 4.631 4.340 -0.418 0.000 0.271 123 L C 0.705 177.539 176.870 -0.060 0.000 1.013 123 L CA -0.707 54.177 54.840 0.074 0.000 0.816 123 L CB 1.988 44.084 42.059 0.062 0.000 1.287 123 L HN 0.374 nan 8.230 nan 0.000 0.435 124 S N -0.571 115.009 115.700 -0.201 0.000 2.513 124 S HA 0.437 4.657 4.470 -0.418 0.000 0.299 124 S C 0.268 174.516 174.600 -0.588 0.000 1.087 124 S CA -0.263 57.770 58.200 -0.279 0.000 1.012 124 S CB 1.677 64.778 63.200 -0.164 0.000 1.044 124 S HN 0.655 nan 8.310 nan 0.000 0.485 125 S N 1.934 117.426 115.700 -0.346 0.000 2.593 125 S HA 0.293 4.513 4.470 -0.418 0.000 0.236 125 S C -0.538 173.986 174.600 -0.127 0.000 0.991 125 S CA -0.568 57.450 58.200 -0.302 0.000 0.963 125 S CB -0.187 62.923 63.200 -0.151 0.000 0.865 125 S HN 0.695 nan 8.310 nan 0.000 0.488 126 D N 4.353 124.710 120.400 -0.073 0.000 2.348 126 D HA 0.332 4.722 4.640 -0.418 0.000 0.253 126 D C -2.491 173.902 176.300 0.156 0.000 1.161 126 D CA -1.264 52.764 54.000 0.047 0.000 0.876 126 D CB 0.931 41.760 40.800 0.050 0.000 1.160 126 D HN 0.193 nan 8.370 nan 0.000 0.459 127 P HA 0.017 nan 4.420 nan 0.000 0.268 127 P C -0.533 176.844 177.300 0.128 0.000 1.208 127 P CA -0.122 63.061 63.100 0.138 0.000 0.777 127 P CB 0.702 32.460 31.700 0.096 0.000 0.875 128 V N 2.072 122.059 119.914 0.122 0.000 2.638 128 V HA 0.568 4.437 4.120 -0.418 0.000 0.306 128 V C -0.485 175.658 176.094 0.082 0.000 1.052 128 V CA -0.374 61.988 62.300 0.104 0.000 0.885 128 V CB 2.076 33.961 31.823 0.104 0.000 0.999 128 V HN 0.715 nan 8.190 nan 0.000 0.424 129 S N 4.394 120.134 115.700 0.066 0.000 2.546 129 S HA 0.777 4.996 4.470 -0.418 0.000 0.272 129 S C -0.965 173.663 174.600 0.047 0.000 1.140 129 S CA -1.180 57.048 58.200 0.047 0.000 0.920 129 S CB 2.033 65.255 63.200 0.037 0.000 1.083 129 S HN 0.661 nan 8.310 nan 0.000 0.476 130 R N 0.825 121.349 120.500 0.040 0.000 2.668 130 R HA 0.660 4.749 4.340 -0.418 0.000 0.279 130 R C -2.849 173.470 176.300 0.032 0.000 0.976 130 R CA -2.155 53.971 56.100 0.044 0.000 0.978 130 R CB 0.288 30.618 30.300 0.050 0.000 1.133 130 R HN 0.380 nan 8.270 nan 0.000 0.484 131 P HA -0.040 nan 4.420 nan 0.000 0.262 131 P C -0.540 176.775 177.300 0.026 0.000 1.182 131 P CA -0.077 63.040 63.100 0.029 0.000 0.761 131 P CB 0.366 32.086 31.700 0.033 0.000 0.795 132 V N 3.390 123.314 119.914 0.018 0.000 2.788 132 V HA 0.037 3.906 4.120 -0.418 0.000 0.307 132 V C 1.189 177.298 176.094 0.026 0.000 1.069 132 V CA 0.519 62.827 62.300 0.013 0.000 1.173 132 V CB 0.015 31.841 31.823 0.004 0.000 0.925 132 V HN 0.765 nan 8.190 nan 0.000 0.492 133 T N 1.131 115.706 114.554 0.035 0.000 2.892 133 T HA 0.455 4.555 4.350 -0.418 0.000 0.280 133 T C 0.246 174.980 174.700 0.058 0.000 1.004 133 T CA -0.369 61.766 62.100 0.059 0.000 0.950 133 T CB 1.457 70.385 68.868 0.101 0.000 1.309 133 T HN 0.621 nan 8.240 nan 0.000 0.592 134 S N 0.182 115.924 115.700 0.071 0.000 2.060 134 S HA 0.319 4.538 4.470 -0.418 0.000 0.156 134 S C -1.337 173.305 174.600 0.070 0.000 1.690 134 S CA -0.845 57.387 58.200 0.054 0.000 1.238 134 S CB -0.940 62.274 63.200 0.024 0.000 1.150 134 S HN 0.598 nan 8.310 nan 0.000 0.437 135 Y N 2.568 122.858 120.300 -0.017 0.000 2.304 135 Y HA 0.498 4.788 4.550 -0.434 0.000 0.328 135 Y C 0.143 176.036 175.900 -0.013 0.000 1.123 135 Y CA 0.290 58.386 58.100 -0.007 0.000 1.218 135 Y CB 1.238 39.675 38.460 -0.038 0.000 1.207 135 Y HN 0.357 nan 8.280 nan 0.000 0.495 136 T N 6.315 120.649 114.554 -0.368 0.000 2.864 136 T HA 0.616 4.715 4.350 -0.418 0.000 0.299 136 T C -0.521 174.082 174.700 -0.161 0.000 1.011 136 T CA -0.590 61.416 62.100 -0.157 0.000 0.975 136 T CB 0.488 69.286 68.868 -0.117 0.000 0.962 136 T HN 0.828 nan 8.240 nan 0.000 0.448 137 A N 3.158 126.040 122.820 0.103 0.000 2.351 137 A HA 0.666 4.735 4.320 -0.418 0.000 0.257 137 A C 0.614 178.264 177.584 0.110 0.000 1.087 137 A CA -0.446 51.718 52.037 0.213 0.000 0.798 137 A CB 0.266 19.376 19.000 0.183 0.000 1.033 137 A HN 0.706 nan 8.150 nan 0.000 0.488 138 S N 2.490 118.289 115.700 0.165 0.000 2.610 138 S HA 0.495 4.715 4.470 -0.418 0.000 0.273 138 S C -2.330 172.376 174.600 0.176 0.000 1.274 138 S CA -0.872 57.404 58.200 0.126 0.000 1.023 138 S CB 0.467 63.731 63.200 0.107 0.000 0.962 138 S HN 0.693 nan 8.310 nan 0.000 0.523 139 P HA 0.123 nan 4.420 nan 0.000 0.267 139 P C -2.612 174.773 177.300 0.141 0.000 1.200 139 P CA -1.122 62.055 63.100 0.128 0.000 0.772 139 P CB -0.942 30.801 31.700 0.072 0.000 0.855 140 P HA -0.038 nan 4.420 nan 0.000 0.262 140 P C -0.280 177.009 177.300 -0.020 0.000 1.182 140 P CA 0.541 63.649 63.100 0.014 0.000 0.761 140 P CB 0.177 31.908 31.700 0.052 0.000 0.795 141 D N 2.507 122.843 120.400 -0.106 0.000 2.479 141 D HA 0.079 4.469 4.640 -0.418 0.000 0.218 141 D C 0.346 176.625 176.300 -0.036 0.000 1.131 141 D CA -0.314 53.658 54.000 -0.047 0.000 0.916 141 D CB -0.928 39.843 40.800 -0.048 0.000 1.022 141 D HN 0.150 nan 8.370 nan 0.000 0.515 142 N N 1.574 120.306 118.700 0.053 0.000 2.434 142 N HA -0.033 4.456 4.740 -0.418 0.000 0.196 142 N C 0.966 176.555 175.510 0.131 0.000 1.183 142 N CA 0.085 53.209 53.050 0.123 0.000 0.849 142 N CB 0.442 39.096 38.487 0.277 0.000 0.992 142 N HN 0.275 nan 8.380 nan 0.000 0.460 143 T N 0.642 115.261 114.554 0.108 0.000 3.007 143 T HA -0.024 4.075 4.350 -0.418 0.000 0.270 143 T C 1.466 176.279 174.700 0.189 0.000 1.107 143 T CA 0.745 62.926 62.100 0.134 0.000 1.118 143 T CB -0.076 68.862 68.868 0.116 0.000 0.889 143 T HN 0.457 nan 8.240 nan 0.000 0.506 144 I N -1.976 118.712 120.570 0.197 0.000 4.009 144 I HA 0.497 4.416 4.170 -0.418 0.000 0.331 144 I C 0.301 176.619 176.117 0.335 0.000 1.462 144 I CA -0.655 60.853 61.300 0.346 0.000 1.117 144 I CB 0.422 38.678 38.000 0.426 0.000 1.091 144 I HN -0.172 nan 8.210 nan 0.000 0.410 145 R N 2.195 122.815 120.500 0.200 0.000 2.534 145 R HA 0.805 4.894 4.340 -0.418 0.000 0.301 145 R C -1.154 175.081 176.300 -0.109 0.000 0.961 145 R CA -0.472 55.721 56.100 0.154 0.000 0.871 145 R CB 2.054 32.385 30.300 0.053 0.000 1.170 145 R HN 0.309 nan 8.270 nan 0.000 0.446 146 A N 4.515 127.271 122.820 -0.107 0.000 2.304 146 A HA 0.621 4.691 4.320 -0.418 0.000 0.323 146 A C -1.175 176.289 177.584 -0.199 0.000 1.195 146 A CA -0.539 51.434 52.037 -0.107 0.000 0.826 146 A CB 0.449 19.455 19.000 0.009 0.000 1.184 146 A HN 0.592 nan 8.150 nan 0.000 0.496 147 F N 0.857 120.892 119.950 0.141 0.000 2.450 147 F HA 0.454 4.733 4.527 -0.412 0.000 0.328 147 F C 1.893 177.701 175.800 0.013 0.000 1.068 147 F CA -0.781 57.311 58.000 0.153 0.000 1.007 147 F CB 1.404 40.470 39.000 0.110 0.000 1.251 147 F HN 0.839 nan 8.300 nan 0.000 0.492 148 R N -0.081 120.586 120.500 0.278 0.000 2.112 148 R HA -0.216 3.873 4.340 -0.418 0.000 0.242 148 R C 0.864 177.181 176.300 0.027 0.000 1.137 148 R CA 2.330 58.483 56.100 0.088 0.000 0.944 148 R CB -0.851 29.550 30.300 0.169 0.000 0.857 148 R HN 0.497 nan 8.270 nan 0.000 0.435 149 D N 1.013 121.459 120.400 0.077 0.000 2.133 149 D HA -0.199 4.190 4.640 -0.418 0.000 0.195 149 D C 2.042 178.364 176.300 0.036 0.000 0.997 149 D CA 1.981 56.006 54.000 0.042 0.000 0.840 149 D CB -0.322 40.499 40.800 0.036 0.000 0.947 149 D HN 0.730 nan 8.370 nan 0.000 0.452 150 E N 0.532 120.771 120.200 0.064 0.000 2.208 150 E HA -0.071 4.029 4.350 -0.418 0.000 0.193 150 E C 2.039 178.631 176.600 -0.013 0.000 0.988 150 E CA 0.550 56.980 56.400 0.049 0.000 0.828 150 E CB -0.198 29.564 29.700 0.103 0.000 0.763 150 E HN 0.061 nan 8.360 nan 0.000 0.478 151 V N 1.198 121.052 119.914 -0.099 0.000 2.307 151 V HA -0.224 3.645 4.120 -0.418 0.000 0.245 151 V C 2.328 178.377 176.094 -0.076 0.000 1.045 151 V CA 1.195 63.366 62.300 -0.214 0.000 1.024 151 V CB -0.392 31.062 31.823 -0.616 0.000 0.651 151 V HN 0.242 nan 8.190 nan 0.000 0.449 152 L N 0.537 121.757 121.223 -0.005 0.000 2.012 152 L HA -0.115 3.974 4.340 -0.418 0.000 0.210 152 L C 2.555 179.444 176.870 0.031 0.000 1.073 152 L CA 2.426 57.296 54.840 0.049 0.000 0.748 152 L CB -1.505 40.571 42.059 0.029 0.000 0.891 152 L HN 0.332 nan 8.230 nan 0.000 0.431 153 A N -1.328 121.504 122.820 0.020 0.000 2.121 153 A HA 0.077 4.146 4.320 -0.418 0.000 0.218 153 A C 2.161 179.761 177.584 0.026 0.000 1.154 153 A CA 1.211 53.262 52.037 0.024 0.000 0.679 153 A CB -0.584 18.431 19.000 0.026 0.000 0.795 153 A HN 0.412 nan 8.150 nan 0.000 0.458 154 A N 0.117 122.949 122.820 0.020 0.000 2.582 154 A HA 0.359 4.428 4.320 -0.418 0.000 0.183 154 A C 0.922 178.527 177.584 0.035 0.000 1.414 154 A CA 0.612 52.664 52.037 0.026 0.000 0.708 154 A CB -0.894 18.115 19.000 0.016 0.000 1.020 154 A HN 0.821 nan 8.150 nan 0.000 0.517 155 I N 0.403 120.997 120.570 0.040 0.000 4.677 155 I HA -0.358 3.561 4.170 -0.418 0.000 0.126 155 I C 0.698 176.846 176.117 0.052 0.000 1.143 155 I CA 0.918 62.250 61.300 0.055 0.000 2.672 155 I CB -1.463 36.573 38.000 0.060 0.000 1.811 155 I HN 0.857 nan 8.210 nan 0.000 0.328 156 N N 1.531 120.265 118.700 0.057 0.000 2.723 156 N HA -0.199 4.291 4.740 -0.418 0.000 0.203 156 N C 0.962 176.499 175.510 0.045 0.000 1.197 156 N CA 1.457 54.537 53.050 0.050 0.000 1.848 156 N CB -0.627 37.886 38.487 0.044 0.000 0.911 156 N HN 0.445 nan 8.380 nan 0.000 0.520 157 V N 0.801 120.741 119.914 0.042 0.000 2.591 157 V HA 0.041 3.911 4.120 -0.418 0.000 0.249 157 V C 0.969 177.088 176.094 0.042 0.000 1.053 157 V CA 1.509 63.833 62.300 0.039 0.000 1.068 157 V CB -0.098 31.747 31.823 0.037 0.000 0.689 157 V HN 0.193 nan 8.190 nan 0.000 0.462 158 K N 0.354 120.782 120.400 0.047 0.000 2.435 158 K HA 0.388 4.457 4.320 -0.418 0.000 0.251 158 K C -0.972 175.661 176.600 0.055 0.000 0.954 158 K CA -0.954 55.362 56.287 0.049 0.000 0.820 158 K CB 1.361 33.891 32.500 0.050 0.000 1.292 158 K HN -0.006 nan 8.250 nan 0.000 0.436 159 N N 2.173 120.901 118.700 0.047 0.000 2.440 159 N HA 0.056 4.545 4.740 -0.418 0.000 0.265 159 N C -0.711 174.838 175.510 0.065 0.000 1.239 159 N CA 0.433 53.510 53.050 0.045 0.000 0.909 159 N CB 0.210 38.704 38.487 0.011 0.000 1.066 159 N HN 0.327 nan 8.380 nan 0.000 0.474 160 L N 4.132 125.415 121.223 0.098 0.000 2.298 160 L HA 0.499 4.588 4.340 -0.418 0.000 0.284 160 L C 0.141 177.096 176.870 0.141 0.000 1.013 160 L CA -0.445 54.494 54.840 0.164 0.000 0.824 160 L CB 1.138 43.329 42.059 0.220 0.000 1.221 160 L HN 0.288 nan 8.230 nan 0.000 0.418 161 I N 2.867 123.484 120.570 0.079 0.000 2.354 161 I HA 0.198 4.117 4.170 -0.418 0.000 0.286 161 I C -0.372 175.569 176.117 -0.293 0.000 1.007 161 I CA -0.356 60.911 61.300 -0.056 0.000 1.167 161 I CB 1.673 39.652 38.000 -0.036 0.000 1.320 161 I HN 0.522 nan 8.210 nan 0.000 0.458 162 D N 6.587 126.744 120.400 -0.405 0.000 2.347 162 D HA 0.128 4.517 4.640 -0.418 0.000 0.235 162 D C 0.751 176.800 176.300 -0.418 0.000 1.149 162 D CA -0.177 53.405 54.000 -0.696 0.000 0.850 162 D CB 1.887 42.530 40.800 -0.262 0.000 1.061 162 D HN 0.404 nan 8.370 nan 0.000 0.487 163 V N 2.023 121.724 119.914 -0.356 0.000 3.596 163 V HA 0.308 4.177 4.120 -0.418 0.000 0.289 163 V C 0.923 176.957 176.094 -0.100 0.000 1.336 163 V CA -0.257 61.942 62.300 -0.168 0.000 1.137 163 V CB -0.563 31.212 31.823 -0.079 0.000 0.966 163 V HN 0.200 nan 8.190 nan 0.000 0.428 164 R N 1.814 122.231 120.500 -0.138 0.000 2.747 164 R HA 0.455 4.544 4.340 -0.418 0.000 0.278 164 R C 0.986 177.262 176.300 -0.040 0.000 1.153 164 R CA 0.557 56.620 56.100 -0.063 0.000 1.206 164 R CB 0.095 30.363 30.300 -0.052 0.000 1.161 164 R HN 0.621 nan 8.270 nan 0.000 0.589 165 S N 0.102 115.801 115.700 -0.002 0.000 2.600 165 S HA 0.129 4.348 4.470 -0.418 0.000 0.265 165 S C -1.857 172.739 174.600 -0.006 0.000 1.325 165 S CA -1.161 57.033 58.200 -0.010 0.000 1.002 165 S CB 1.038 64.252 63.200 0.022 0.000 0.921 165 S HN 0.312 nan 8.310 nan 0.000 0.554 166 P HA -0.089 nan 4.420 nan 0.000 0.215 166 P C 0.743 178.091 177.300 0.081 0.000 1.153 166 P CA 1.234 64.343 63.100 0.016 0.000 0.853 166 P CB -0.052 31.634 31.700 -0.024 0.000 0.788 167 D N -0.584 119.840 120.400 0.039 0.000 2.178 167 D HA -0.136 4.253 4.640 -0.418 0.000 0.202 167 D C 1.844 178.156 176.300 0.019 0.000 0.974 167 D CA 1.010 55.029 54.000 0.032 0.000 0.841 167 D CB -0.350 40.462 40.800 0.019 0.000 0.953 167 D HN 0.362 nan 8.370 nan 0.000 0.478 168 E N -0.117 120.092 120.200 0.014 0.000 2.047 168 E HA -0.144 3.956 4.350 -0.418 0.000 0.191 168 E C 1.909 178.470 176.600 -0.065 0.000 0.987 168 E CA 0.394 56.770 56.400 -0.039 0.000 0.799 168 E CB -0.229 29.447 29.700 -0.040 0.000 0.752 168 E HN 0.206 nan 8.360 nan 0.000 0.449 169 F N 2.106 121.972 119.950 -0.140 0.000 2.126 169 F HA -0.232 4.044 4.527 -0.419 0.000 0.299 169 F C 2.486 178.303 175.800 0.029 0.000 1.096 169 F CA 1.808 59.729 58.000 -0.132 0.000 1.255 169 F CB -0.279 38.604 39.000 -0.196 0.000 0.997 169 F HN -0.032 nan 8.300 nan 0.000 0.479 170 S N -0.739 114.979 115.700 0.030 0.000 2.489 170 S HA 0.199 4.418 4.470 -0.418 0.000 0.228 170 S C 1.837 176.403 174.600 -0.057 0.000 0.995 170 S CA 0.644 58.841 58.200 -0.005 0.000 0.934 170 S CB -0.400 62.837 63.200 0.062 0.000 0.771 170 S HN 0.975 nan 8.310 nan 0.000 0.522 171 G N 1.587 110.339 108.800 -0.079 0.000 2.175 171 G HA2 -0.317 3.392 3.960 -0.418 0.000 0.244 171 G HA3 -0.317 3.392 3.960 -0.418 0.000 0.244 171 G C 0.688 175.576 174.900 -0.020 0.000 0.982 171 G CA 0.494 45.553 45.100 -0.069 0.000 0.641 171 G HN 0.588 nan 8.290 nan 0.000 0.527 172 K N -0.467 119.928 120.400 -0.009 0.000 2.097 172 K HA 0.237 4.306 4.320 -0.418 0.000 0.206 172 K C 0.918 177.522 176.600 0.007 0.000 1.049 172 K CA 1.192 57.482 56.287 0.005 0.000 0.933 172 K CB 0.006 32.513 32.500 0.011 0.000 0.717 172 K HN 0.502 nan 8.250 nan 0.000 0.442 173 I N -0.261 120.310 120.570 0.002 0.000 2.969 173 I HA 0.076 3.995 4.170 -0.418 0.000 0.307 173 I C 0.373 176.493 176.117 0.006 0.000 1.149 173 I CA -0.749 60.555 61.300 0.007 0.000 1.008 173 I CB 2.121 40.126 38.000 0.008 0.000 1.232 173 I HN -0.060 nan 8.210 nan 0.000 0.435 174 L N 3.825 125.062 121.223 0.024 0.000 2.253 174 L HA 0.457 4.546 4.340 -0.418 0.000 0.205 174 L C 0.434 177.343 176.870 0.065 0.000 1.078 174 L CA 0.405 55.281 54.840 0.060 0.000 0.805 174 L CB 0.077 42.189 42.059 0.088 0.000 0.963 174 L HN 0.666 nan 8.230 nan 0.000 0.459 175 A N -1.790 121.050 122.820 0.033 0.000 2.572 175 A HA 0.566 4.635 4.320 -0.418 0.000 0.295 175 A C -2.192 175.431 177.584 0.066 0.000 1.072 175 A CA -1.104 50.976 52.037 0.071 0.000 0.691 175 A CB 0.705 19.746 19.000 0.069 0.000 1.291 175 A HN -0.190 nan 8.150 nan 0.000 0.404 176 P HA -0.105 nan 4.420 nan 0.000 0.217 176 P C 0.441 177.838 177.300 0.160 0.000 0.848 176 P CA 2.620 65.828 63.100 0.179 0.000 1.049 176 P CB 0.213 32.063 31.700 0.249 0.000 0.690 177 A N -1.382 121.608 122.820 0.283 0.000 2.741 177 A HA 0.548 4.617 4.320 -0.418 0.000 0.298 177 A C 0.004 177.759 177.584 0.284 0.000 1.153 177 A CA 0.045 52.192 52.037 0.183 0.000 0.816 177 A CB -0.419 18.666 19.000 0.143 0.000 1.396 177 A HN 0.724 nan 8.150 nan 0.000 0.407 178 H N -0.633 118.475 119.070 0.063 0.000 1.811 178 H HA 0.350 4.655 4.556 -0.417 0.000 0.116 178 H C -0.170 175.194 175.328 0.059 0.000 0.940 178 H CA 0.726 56.812 56.048 0.063 0.000 0.424 178 H CB -1.073 28.733 29.762 0.074 0.000 0.324 178 H HN 1.953 nan 8.280 nan 0.000 0.220 183 Q N -0.482 119.393 119.800 0.124 0.000 2.036 183 Q HA 0.381 4.470 4.340 -0.418 0.000 0.154 183 Q C 1.507 177.595 176.000 0.145 0.000 0.671 183 Q CA 1.239 57.142 55.803 0.166 0.000 0.878 183 Q CB -0.557 28.319 28.738 0.231 0.000 1.138 183 Q HN 1.227 nan 8.270 nan 0.000 0.321 184 S N 0.104 115.901 115.700 0.162 0.000 4.093 184 S HA 0.447 4.667 4.470 -0.418 0.000 0.213 184 S C 0.625 175.266 174.600 0.068 0.000 1.039 184 S CA 0.398 58.641 58.200 0.070 0.000 1.687 184 S CB 0.586 63.805 63.200 0.032 0.000 0.882 184 S HN 0.724 nan 8.310 nan 0.000 0.701 185 Q N -0.718 119.118 119.800 0.059 0.000 1.982 185 Q HA 0.340 4.430 4.340 -0.418 0.000 0.208 185 Q C -0.672 175.378 176.000 0.085 0.000 0.751 185 Q CA -0.293 55.546 55.803 0.059 0.000 0.914 185 Q CB 0.671 29.422 28.738 0.021 0.000 1.207 185 Q HN 0.097 nan 8.270 nan 0.000 0.433 186 R N 2.419 122.995 120.500 0.127 0.000 2.534 186 R HA 0.575 4.664 4.340 -0.418 0.000 0.301 186 R C -2.700 173.856 176.300 0.426 0.000 0.961 186 R CA -2.073 54.145 56.100 0.197 0.000 0.871 186 R CB 1.640 32.021 30.300 0.134 0.000 1.170 186 R HN 0.101 nan 8.270 nan 0.000 0.446 187 P HA 0.567 nan 4.420 nan 0.000 0.281 187 P C 0.038 177.435 177.300 0.161 0.000 1.264 187 P CA -0.058 63.182 63.100 0.234 0.000 0.824 187 P CB 1.400 33.155 31.700 0.092 0.000 1.092 188 G N 0.172 108.863 108.800 -0.181 0.000 2.352 188 G HA2 0.169 3.879 3.960 -0.418 0.000 0.324 188 G HA3 0.169 3.879 3.960 -0.418 0.000 0.324 188 G C -1.364 173.051 174.900 -0.809 0.000 1.249 188 G CA -0.116 44.783 45.100 -0.335 0.000 1.053 188 G HN 1.043 nan 8.290 nan 0.000 0.492 189 H N -1.877 116.862 119.070 -0.553 0.000 2.943 189 H HA 0.787 5.092 4.556 -0.418 0.000 0.323 189 H C -0.084 175.272 175.328 0.047 0.000 1.296 189 H CA -1.266 54.505 56.048 -0.461 0.000 1.155 189 H CB 0.824 30.239 29.762 -0.578 0.000 1.882 189 H HN 0.634 nan 8.280 nan 0.000 0.553 190 I N 2.004 122.720 120.570 0.244 0.000 2.471 190 I HA 0.178 4.097 4.170 -0.418 0.000 0.286 190 I C -2.195 174.037 176.117 0.192 0.000 1.079 190 I CA -1.863 59.477 61.300 0.066 0.000 1.398 190 I CB 0.616 38.463 38.000 -0.256 0.000 1.403 190 I HN 0.357 nan 8.210 nan 0.000 0.530 191 P HA -0.031 nan 4.420 nan 0.000 0.261 191 P C 0.861 178.261 177.300 0.167 0.000 1.173 191 P CA 0.896 64.061 63.100 0.108 0.000 0.760 191 P CB 0.521 32.265 31.700 0.073 0.000 0.783 192 G N 1.860 110.783 108.800 0.206 0.000 2.217 192 G HA2 -0.205 3.504 3.960 -0.418 0.000 0.246 192 G HA3 -0.205 3.504 3.960 -0.418 0.000 0.246 192 G C 0.477 175.508 174.900 0.217 0.000 0.990 192 G CA 0.004 45.211 45.100 0.179 0.000 0.627 192 G HN 0.848 nan 8.290 nan 0.000 0.522 193 A N 0.118 123.129 122.820 0.319 0.000 2.483 193 A HA 0.633 4.702 4.320 -0.418 0.000 0.238 193 A C 0.429 178.168 177.584 0.258 0.000 1.070 193 A CA 0.476 52.717 52.037 0.339 0.000 0.770 193 A CB 0.213 19.540 19.000 0.545 0.000 1.008 193 A HN 0.848 nan 8.150 nan 0.000 0.497 194 I N 1.426 122.044 120.570 0.080 0.000 2.412 194 I HA 0.187 4.106 4.170 -0.418 0.000 0.296 194 I C -0.020 175.844 176.117 -0.423 0.000 0.987 194 I CA -0.575 60.651 61.300 -0.124 0.000 1.180 194 I CB 1.762 39.724 38.000 -0.064 0.000 1.340 194 I HN 0.692 nan 8.210 nan 0.000 0.455 195 N N 6.051 124.243 118.700 -0.845 0.000 2.558 195 N HA 0.280 4.770 4.740 -0.418 0.000 0.233 195 N C -1.251 173.933 175.510 -0.545 0.000 1.038 195 N CA -0.213 52.205 53.050 -1.053 0.000 0.934 195 N CB 0.792 38.180 38.487 -1.833 0.000 1.175 195 N HN 0.289 nan 8.380 nan 0.000 0.512 196 V N 5.960 125.657 119.914 -0.362 0.000 2.266 196 V HA 0.384 4.254 4.120 -0.418 0.000 0.271 196 V C -2.064 173.901 176.094 -0.214 0.000 1.032 196 V CA -1.743 60.394 62.300 -0.271 0.000 0.806 196 V CB 0.986 32.701 31.823 -0.180 0.000 1.052 196 V HN 0.565 nan 8.190 nan 0.000 0.449 197 P HA -0.071 nan 4.420 nan 0.000 0.263 197 P C 1.333 178.501 177.300 -0.219 0.000 1.195 197 P CA -0.004 62.978 63.100 -0.197 0.000 0.762 197 P CB 0.493 32.047 31.700 -0.243 0.000 0.799 198 W N 3.631 124.844 121.300 -0.144 0.000 2.276 198 W HA -0.277 4.132 4.660 -0.417 0.000 0.307 198 W C 1.297 177.746 176.519 -0.117 0.000 1.240 198 W CA 1.665 58.940 57.345 -0.117 0.000 1.249 198 W CB -2.123 27.209 29.460 -0.213 0.000 1.140 198 W HN 0.288 nan 8.180 nan 0.000 0.519 199 S N 1.449 116.156 115.700 -1.655 0.000 2.400 199 S HA -0.189 4.030 4.470 -0.418 0.000 0.232 199 S C 1.978 176.094 174.600 -0.807 0.000 1.025 199 S CA 1.709 58.816 58.200 -1.821 0.000 0.993 199 S CB -0.330 62.078 63.200 -1.319 0.000 0.808 199 S HN 0.394 nan 8.310 nan 0.000 0.478 200 R N 0.444 120.634 120.500 -0.515 0.000 2.237 200 R HA 0.106 4.195 4.340 -0.418 0.000 0.219 200 R C 1.946 178.114 176.300 -0.219 0.000 1.080 200 R CA 0.899 56.800 56.100 -0.332 0.000 0.995 200 R CB -0.296 29.815 30.300 -0.314 0.000 0.875 200 R HN 0.408 nan 8.270 nan 0.000 0.462 201 A N 0.737 123.476 122.820 -0.135 0.000 2.276 201 A HA 0.399 4.468 4.320 -0.418 0.000 0.212 201 A C 0.398 178.049 177.584 0.112 0.000 1.230 201 A CA 0.297 52.389 52.037 0.092 0.000 0.844 201 A CB 0.143 19.355 19.000 0.353 0.000 0.860 201 A HN 0.240 nan 8.150 nan 0.000 0.486 202 A N -0.123 122.659 122.820 -0.062 0.000 2.486 202 A HA 0.610 4.679 4.320 -0.418 0.000 0.300 202 A C -0.552 176.970 177.584 -0.103 0.000 1.048 202 A CA -0.850 51.144 52.037 -0.072 0.000 0.696 202 A CB 0.816 19.764 19.000 -0.087 0.000 1.278 202 A HN 0.203 nan 8.150 nan 0.000 0.405 203 N N 0.946 119.609 118.700 -0.061 0.000 2.347 203 N HA 0.080 4.569 4.740 -0.418 0.000 0.253 203 N C 0.957 176.427 175.510 -0.067 0.000 1.274 203 N CA -0.157 52.860 53.050 -0.055 0.000 0.941 203 N CB 0.524 38.999 38.487 -0.021 0.000 1.200 203 N HN 0.740 nan 8.380 nan 0.000 0.514 204 E N 0.619 120.785 120.200 -0.057 0.000 2.097 204 E HA -0.247 3.852 4.350 -0.418 0.000 0.196 204 E C 0.705 177.283 176.600 -0.037 0.000 1.000 204 E CA 1.541 57.910 56.400 -0.053 0.000 0.804 204 E CB -0.265 29.410 29.700 -0.041 0.000 0.740 204 E HN 0.641 nan 8.360 nan 0.000 0.454 205 D N -0.468 119.918 120.400 -0.024 0.000 2.317 205 D HA -0.003 4.386 4.640 -0.418 0.000 0.211 205 D C 1.470 177.767 176.300 -0.006 0.000 0.966 205 D CA 1.178 55.173 54.000 -0.008 0.000 0.876 205 D CB 0.127 40.929 40.800 0.004 0.000 0.927 205 D HN 0.330 nan 8.370 nan 0.000 0.519 206 G N -0.439 108.346 108.800 -0.025 0.000 2.211 206 G HA2 -0.206 3.503 3.960 -0.418 0.000 0.201 206 G HA3 -0.206 3.503 3.960 -0.418 0.000 0.201 206 G C 0.465 175.311 174.900 -0.091 0.000 0.997 206 G CA 0.164 45.241 45.100 -0.039 0.000 0.652 206 G HN 0.733 nan 8.290 nan 0.000 0.500 207 T N -0.258 114.268 114.554 -0.047 0.000 2.898 207 T HA 0.602 4.701 4.350 -0.418 0.000 0.301 207 T C 0.463 175.130 174.700 -0.056 0.000 1.049 207 T CA -0.393 61.693 62.100 -0.023 0.000 1.095 207 T CB 1.156 70.062 68.868 0.064 0.000 0.976 207 T HN 0.250 nan 8.240 nan 0.000 0.539 208 F N 1.282 121.295 119.950 0.105 0.000 2.450 208 F HA 0.341 4.622 4.527 -0.410 0.000 0.339 208 F C 1.430 177.278 175.800 0.081 0.000 1.146 208 F CA -0.380 57.691 58.000 0.118 0.000 1.267 208 F CB 0.635 39.709 39.000 0.123 0.000 1.178 208 F HN 0.455 nan 8.300 nan 0.000 0.585 209 K N 0.775 121.334 120.400 0.266 0.000 2.090 209 K HA 0.347 4.416 4.320 -0.418 0.000 0.250 209 K C 0.085 176.767 176.600 0.136 0.000 1.004 209 K CA -0.742 55.635 56.287 0.149 0.000 0.919 209 K CB 0.910 33.468 32.500 0.097 0.000 1.045 209 K HN 0.737 nan 8.250 nan 0.000 0.471 210 S N 0.445 116.195 115.700 0.083 0.000 2.569 210 S HA -0.036 4.183 4.470 -0.418 0.000 0.274 210 S C 0.367 174.998 174.600 0.052 0.000 1.353 210 S CA -0.326 57.908 58.200 0.057 0.000 1.023 210 S CB 0.479 63.700 63.200 0.035 0.000 0.876 210 S HN 0.486 nan 8.310 nan 0.000 0.540 211 D N 0.830 121.246 120.400 0.027 0.000 2.221 211 D HA -0.087 4.302 4.640 -0.418 0.000 0.204 211 D C 1.721 178.036 176.300 0.025 0.000 0.982 211 D CA 1.585 55.595 54.000 0.016 0.000 0.857 211 D CB -0.322 40.468 40.800 -0.016 0.000 0.934 211 D HN 0.865 nan 8.370 nan 0.000 0.475 212 E N 1.191 121.403 120.200 0.019 0.000 2.047 212 E HA -0.166 3.933 4.350 -0.418 0.000 0.191 212 E C 1.677 178.289 176.600 0.021 0.000 0.987 212 E CA 1.263 57.672 56.400 0.015 0.000 0.799 212 E CB -0.042 29.662 29.700 0.008 0.000 0.752 212 E HN 0.270 nan 8.360 nan 0.000 0.449 213 E N 0.101 120.316 120.200 0.025 0.000 2.106 213 E HA -0.107 3.992 4.350 -0.418 0.000 0.192 213 E C 2.208 178.828 176.600 0.034 0.000 0.984 213 E CA 1.122 57.532 56.400 0.017 0.000 0.806 213 E CB -0.102 29.607 29.700 0.016 0.000 0.750 213 E HN 0.290 nan 8.360 nan 0.000 0.458 214 L N 0.577 121.849 121.223 0.080 0.000 2.017 214 L HA -0.177 3.912 4.340 -0.418 0.000 0.208 214 L C 2.626 179.621 176.870 0.208 0.000 1.073 214 L CA 1.068 56.007 54.840 0.164 0.000 0.745 214 L CB -0.585 41.585 42.059 0.186 0.000 0.894 214 L HN 0.169 nan 8.230 nan 0.000 0.432 215 A N 0.407 123.306 122.820 0.133 0.000 1.908 215 A HA -0.294 3.775 4.320 -0.418 0.000 0.218 215 A C 2.309 179.951 177.584 0.097 0.000 1.181 215 A CA 2.267 54.379 52.037 0.125 0.000 0.627 215 A CB -0.488 18.549 19.000 0.062 0.000 0.818 215 A HN 0.310 nan 8.150 nan 0.000 0.445 216 K N -0.078 120.349 120.400 0.045 0.000 1.991 216 K HA -0.110 3.959 4.320 -0.418 0.000 0.212 216 K C 1.916 178.498 176.600 -0.030 0.000 1.049 216 K CA 1.683 57.973 56.287 0.005 0.000 0.932 216 K CB -0.569 31.923 32.500 -0.013 0.000 0.717 216 K HN 0.404 nan 8.250 nan 0.000 0.441 217 L N -0.171 121.006 121.223 -0.077 0.000 1.997 217 L HA -0.280 3.809 4.340 -0.418 0.000 0.216 217 L C 2.024 178.716 176.870 -0.296 0.000 1.074 217 L CA 1.993 56.688 54.840 -0.241 0.000 0.763 217 L CB -0.331 41.495 42.059 -0.388 0.000 0.890 217 L HN 0.383 nan 8.230 nan 0.000 0.434 218 Y N -0.809 119.470 120.300 -0.035 0.000 2.420 218 Y HA -0.013 4.289 4.550 -0.413 0.000 0.292 218 Y C 2.476 178.358 175.900 -0.031 0.000 1.119 218 Y CA 0.770 58.844 58.100 -0.044 0.000 1.229 218 Y CB -0.573 37.861 38.460 -0.044 0.000 1.026 218 Y HN 0.256 nan 8.280 nan 0.000 0.554 219 A N 0.384 123.270 122.820 0.110 0.000 1.858 219 A HA -0.206 3.863 4.320 -0.418 0.000 0.216 219 A C 1.856 179.447 177.584 0.013 0.000 1.190 219 A CA 2.151 54.223 52.037 0.058 0.000 0.617 219 A CB -0.806 18.220 19.000 0.044 0.000 0.827 219 A HN 0.317 nan 8.150 nan 0.000 0.443 220 D N 0.106 120.493 120.400 -0.022 0.000 2.116 220 D HA -0.101 4.288 4.640 -0.418 0.000 0.193 220 D C 2.124 178.390 176.300 -0.057 0.000 0.998 220 D CA 1.755 55.727 54.000 -0.046 0.000 0.836 220 D CB -0.473 40.283 40.800 -0.072 0.000 0.951 220 D HN 0.432 nan 8.370 nan 0.000 0.449 221 A N -0.465 122.307 122.820 -0.080 0.000 2.125 221 A HA 0.244 4.313 4.320 -0.418 0.000 0.219 221 A C 1.733 179.292 177.584 -0.042 0.000 1.156 221 A CA 1.658 53.641 52.037 -0.090 0.000 0.671 221 A CB -0.332 18.586 19.000 -0.136 0.000 0.794 221 A HN 0.369 nan 8.150 nan 0.000 0.459 222 G N -1.598 107.199 108.800 -0.006 0.000 2.173 222 G HA2 -0.115 3.594 3.960 -0.418 0.000 0.174 222 G HA3 -0.115 3.594 3.960 -0.418 0.000 0.174 222 G C -0.012 174.906 174.900 0.031 0.000 1.025 222 G CA -0.008 45.099 45.100 0.011 0.000 0.706 222 G HN 1.060 nan 8.290 nan 0.000 0.499 223 L N 1.056 122.310 121.223 0.053 0.000 2.433 223 L HA 0.490 4.579 4.340 -0.418 0.000 0.275 223 L C 0.096 176.999 176.870 0.055 0.000 1.128 223 L CA -0.476 54.396 54.840 0.053 0.000 0.875 223 L CB 0.686 42.783 42.059 0.065 0.000 1.171 223 L HN 0.138 nan 8.230 nan 0.000 0.463 224 D N 4.043 124.471 120.400 0.045 0.000 2.374 224 D HA -0.003 4.386 4.640 -0.418 0.000 0.240 224 D C 0.642 176.981 176.300 0.065 0.000 1.229 224 D CA -0.090 53.940 54.000 0.049 0.000 0.895 224 D CB 0.697 41.522 40.800 0.041 0.000 1.046 224 D HN 0.632 nan 8.370 nan 0.000 0.498 225 N N 1.204 119.951 118.700 0.078 0.000 2.348 225 N HA -0.171 4.318 4.740 -0.418 0.000 0.185 225 N C 1.609 177.156 175.510 0.061 0.000 1.019 225 N CA 0.660 53.767 53.050 0.096 0.000 0.880 225 N CB -0.016 38.503 38.487 0.054 0.000 0.965 225 N HN 0.401 nan 8.380 nan 0.000 0.437 226 S N -1.044 114.683 115.700 0.044 0.000 2.593 226 S HA 0.139 4.358 4.470 -0.418 0.000 0.217 226 S C 0.546 175.169 174.600 0.038 0.000 0.966 226 S CA -0.096 58.123 58.200 0.032 0.000 0.914 226 S CB 0.295 63.510 63.200 0.024 0.000 0.776 226 S HN 0.048 nan 8.310 nan 0.000 0.523 227 K N 1.136 121.565 120.400 0.048 0.000 2.156 227 K HA 0.421 4.490 4.320 -0.418 0.000 0.250 227 K C -0.483 176.149 176.600 0.053 0.000 0.955 227 K CA -0.634 55.681 56.287 0.046 0.000 0.855 227 K CB 1.477 34.003 32.500 0.043 0.000 1.101 227 K HN 0.215 nan 8.250 nan 0.000 0.434 228 E N 0.539 120.769 120.200 0.050 0.000 2.390 228 E HA 0.093 4.192 4.350 -0.418 0.000 0.261 228 E C -0.840 175.786 176.600 0.042 0.000 1.076 228 E CA 0.266 56.698 56.400 0.053 0.000 0.905 228 E CB 0.940 30.674 29.700 0.057 0.000 0.984 228 E HN 0.337 nan 8.360 nan 0.000 0.427 229 T N 2.945 117.519 114.554 0.033 0.000 2.863 229 T HA 0.549 4.649 4.350 -0.418 0.000 0.285 229 T C -0.496 174.238 174.700 0.056 0.000 1.009 229 T CA -0.558 61.548 62.100 0.011 0.000 0.989 229 T CB 0.616 69.432 68.868 -0.087 0.000 1.004 229 T HN 0.283 nan 8.240 nan 0.000 0.455 230 I N 2.011 122.625 120.570 0.073 0.000 2.499 230 I HA 0.629 4.548 4.170 -0.418 0.000 0.288 230 I C -0.163 176.040 176.117 0.142 0.000 1.048 230 I CA -1.133 60.237 61.300 0.118 0.000 1.062 230 I CB 1.819 39.882 38.000 0.105 0.000 1.238 230 I HN 0.674 nan 8.210 nan 0.000 0.426 231 A N 6.362 129.268 122.820 0.142 0.000 2.312 231 A HA 0.837 4.906 4.320 -0.418 0.000 0.326 231 A C -1.224 176.463 177.584 0.173 0.000 1.172 231 A CA -0.280 51.815 52.037 0.097 0.000 0.821 231 A CB 0.890 19.915 19.000 0.042 0.000 1.166 231 A HN 0.716 nan 8.150 nan 0.000 0.493 232 Y N -0.528 119.799 120.300 0.044 0.000 2.625 232 Y HA 0.737 5.035 4.550 -0.421 0.000 0.338 232 Y C -0.356 175.538 175.900 -0.009 0.000 1.123 232 Y CA -1.094 57.036 58.100 0.050 0.000 1.046 232 Y CB 0.563 39.172 38.460 0.249 0.000 1.299 232 Y HN 0.956 nan 8.280 nan 0.000 0.464 233 C N 1.532 120.892 119.300 0.101 0.000 3.922 233 C HA 0.532 4.742 4.460 -0.418 0.000 0.322 233 C C 1.299 176.365 174.990 0.127 0.000 4.831 233 C CA -0.291 58.690 59.018 -0.061 0.000 1.558 233 C CB 0.941 28.532 27.740 -0.250 0.000 5.557 233 C HN 1.123 nan 8.230 nan 0.000 0.519 234 R N 0.174 120.685 120.500 0.019 0.000 2.123 234 R HA 0.298 4.387 4.340 -0.418 0.000 0.209 234 R C 1.262 177.622 176.300 0.100 0.000 1.078 234 R CA 1.708 57.888 56.100 0.132 0.000 1.028 234 R CB -0.064 30.294 30.300 0.097 0.000 0.939 234 R HN 0.787 nan 8.270 nan 0.000 0.463 235 I N -4.096 116.485 120.570 0.018 0.000 3.817 235 I HA 0.496 4.415 4.170 -0.418 0.000 0.325 235 I C 0.491 176.689 176.117 0.135 0.000 1.550 235 I CA 0.245 61.612 61.300 0.111 0.000 1.100 235 I CB 1.519 39.648 38.000 0.214 0.000 1.216 235 I HN 0.299 nan 8.210 nan 0.000 0.481 236 G N 1.482 110.217 108.800 -0.109 0.000 2.267 236 G HA2 -0.395 3.314 3.960 -0.418 0.000 0.257 236 G HA3 -0.395 3.314 3.960 -0.418 0.000 0.257 236 G C 0.808 175.166 174.900 -0.904 0.000 0.998 236 G CA 0.796 45.676 45.100 -0.367 0.000 0.620 236 G HN 0.588 nan 8.290 nan 0.000 0.529 237 E N 0.370 120.237 120.200 -0.556 0.000 2.144 237 E HA -0.308 3.791 4.350 -0.418 0.000 0.243 237 E C 2.382 178.314 176.600 -1.115 0.000 1.043 237 E CA 2.169 58.055 56.400 -0.856 0.000 0.952 237 E CB -0.166 29.052 29.700 -0.803 0.000 0.849 237 E HN 0.644 nan 8.360 nan 0.000 0.522 238 R N -0.314 119.499 120.500 -1.145 0.000 2.276 238 R HA -0.005 4.084 4.340 -0.418 0.000 0.203 238 R C 2.483 178.438 176.300 -0.575 0.000 1.017 238 R CA 0.882 56.274 56.100 -1.180 0.000 1.010 238 R CB 0.061 29.625 30.300 -1.226 0.000 0.900 238 R HN 0.258 nan 8.270 nan 0.000 0.469 239 S N -0.098 115.285 115.700 -0.529 0.000 2.425 239 S HA -0.084 4.135 4.470 -0.418 0.000 0.225 239 S C 1.953 176.368 174.600 -0.307 0.000 1.024 239 S CA 0.836 58.835 58.200 -0.334 0.000 0.951 239 S CB -0.005 63.020 63.200 -0.292 0.000 0.796 239 S HN 0.268 nan 8.310 nan 0.000 0.498 240 S N 1.188 116.549 115.700 -0.565 0.000 2.453 240 S HA -0.117 4.102 4.470 -0.418 0.000 0.231 240 S C 1.840 176.446 174.600 0.011 0.000 1.005 240 S CA 0.863 58.792 58.200 -0.451 0.000 0.949 240 S CB -0.979 61.733 63.200 -0.814 0.000 0.774 240 S HN 0.704 nan 8.310 nan 0.000 0.510 241 H N 1.841 120.836 119.070 -0.124 0.000 2.357 241 H HA -0.008 4.303 4.556 -0.407 0.000 0.301 241 H C 1.761 177.254 175.328 0.275 0.000 1.082 241 H CA 1.986 58.098 56.048 0.107 0.000 1.342 241 H CB -0.559 29.235 29.762 0.054 0.000 1.389 241 H HN 0.409 nan 8.280 nan 0.000 0.511 242 T N 0.164 114.954 114.554 0.394 0.000 2.812 242 T HA -0.134 3.965 4.350 -0.418 0.000 0.264 242 T C 1.636 176.430 174.700 0.157 0.000 1.042 242 T CA 1.031 63.319 62.100 0.313 0.000 1.140 242 T CB -0.520 68.466 68.868 0.196 0.000 0.870 242 T HN 0.504 nan 8.240 nan 0.000 0.445 243 W N 1.512 122.783 121.300 -0.048 0.000 2.302 243 W HA -0.290 4.011 4.660 -0.600 0.000 0.320 243 W C 1.827 178.335 176.519 -0.018 0.000 1.241 243 W CA 1.439 58.741 57.345 -0.071 0.000 1.264 243 W CB -0.797 28.588 29.460 -0.125 0.000 1.154 243 W HN 0.259 nan 8.180 nan 0.000 0.483 244 F N 0.434 120.419 119.950 0.059 0.000 2.120 244 F HA -0.278 3.952 4.527 -0.496 0.000 0.300 244 F C 2.095 177.636 175.800 -0.431 0.000 1.095 244 F CA 2.650 60.481 58.000 -0.281 0.000 1.249 244 F CB -0.895 37.982 39.000 -0.205 0.000 0.995 244 F HN -0.190 nan 8.300 nan 0.000 0.480 245 V N 0.110 119.952 119.914 -0.119 0.000 2.237 245 V HA -0.306 3.563 4.120 -0.418 0.000 0.245 245 V C 2.367 178.252 176.094 -0.348 0.000 1.046 245 V CA 1.712 63.905 62.300 -0.178 0.000 1.007 245 V CB -0.789 31.121 31.823 0.144 0.000 0.638 245 V HN 0.278 nan 8.190 nan 0.000 0.445 246 L N -0.356 120.627 121.223 -0.401 0.000 1.994 246 L HA -0.120 3.969 4.340 -0.418 0.000 0.208 246 L C 2.517 179.159 176.870 -0.381 0.000 1.071 246 L CA 2.005 56.566 54.840 -0.465 0.000 0.745 246 L CB -1.098 40.610 42.059 -0.586 0.000 0.892 246 L HN 0.271 nan 8.230 nan 0.000 0.431 247 R N -1.007 119.132 120.500 -0.601 0.000 2.066 247 R HA -0.048 4.041 4.340 -0.418 0.000 0.224 247 R C 1.987 177.949 176.300 -0.564 0.000 1.122 247 R CA 0.726 56.476 56.100 -0.583 0.000 0.974 247 R CB 0.230 29.980 30.300 -0.916 0.000 0.871 247 R HN 0.279 nan 8.270 nan 0.000 0.435 248 E N 0.350 120.066 120.200 -0.808 0.000 2.102 248 E HA -0.082 4.017 4.350 -0.418 0.000 0.190 248 E C 1.911 178.103 176.600 -0.681 0.000 0.971 248 E CA 0.615 56.526 56.400 -0.816 0.000 0.821 248 E CB 0.071 28.959 29.700 -1.354 0.000 0.777 248 E HN 0.188 nan 8.360 nan 0.000 0.460 249 L N 0.160 120.964 121.223 -0.697 0.000 2.121 249 L HA 0.056 4.145 4.340 -0.418 0.000 0.200 249 L C 2.331 179.044 176.870 -0.261 0.000 1.077 249 L CA 1.159 55.730 54.840 -0.449 0.000 0.766 249 L CB -0.670 41.139 42.059 -0.417 0.000 0.931 249 L HN 0.033 nan 8.230 nan 0.000 0.452 250 L N -0.730 120.368 121.223 -0.208 0.000 2.509 250 L HA 0.196 4.285 4.340 -0.418 0.000 0.222 250 L C 0.817 177.607 176.870 -0.132 0.000 1.123 250 L CA 0.452 55.228 54.840 -0.106 0.000 0.856 250 L CB -0.527 41.538 42.059 0.010 0.000 0.985 250 L HN 0.518 nan 8.230 nan 0.000 0.456 251 G N 0.956 109.651 108.800 -0.174 0.000 2.359 251 G HA2 -0.256 3.453 3.960 -0.418 0.000 0.298 251 G HA3 -0.256 3.453 3.960 -0.418 0.000 0.298 251 G C 0.025 174.827 174.900 -0.163 0.000 1.030 251 G CA -0.128 44.864 45.100 -0.180 0.000 1.149 251 G HN 0.466 nan 8.290 nan 0.000 0.512 252 H N -0.317 118.630 119.070 -0.205 0.000 2.562 252 H HA 0.245 4.548 4.556 -0.422 0.000 0.352 252 H C 1.485 176.736 175.328 -0.129 0.000 1.125 252 H CA 0.379 56.337 56.048 -0.150 0.000 1.379 252 H CB 1.110 30.779 29.762 -0.156 0.000 1.464 252 H HN 0.495 nan 8.280 nan 0.000 0.563 253 Q N 1.196 121.007 119.800 0.019 0.000 2.062 253 Q HA -0.009 4.080 4.340 -0.418 0.000 0.196 253 Q C 0.037 176.062 176.000 0.041 0.000 0.967 253 Q CA 0.917 56.725 55.803 0.008 0.000 0.832 253 Q CB 0.304 29.045 28.738 0.004 0.000 0.899 253 Q HN 0.510 nan 8.270 nan 0.000 0.442 254 N N 1.094 119.832 118.700 0.063 0.000 2.609 254 N HA 0.277 4.766 4.740 -0.418 0.000 0.234 254 N C -1.464 174.103 175.510 0.094 0.000 1.001 254 N CA -0.034 53.069 53.050 0.088 0.000 0.926 254 N CB 2.010 40.546 38.487 0.081 0.000 1.130 254 N HN -0.072 nan 8.380 nan 0.000 0.510 255 V N 2.207 122.201 119.914 0.134 0.000 2.483 255 V HA 0.331 4.200 4.120 -0.418 0.000 0.297 255 V C -0.062 176.305 176.094 0.456 0.000 1.027 255 V CA -0.744 61.659 62.300 0.171 0.000 0.855 255 V CB 2.127 33.919 31.823 -0.051 0.000 0.995 255 V HN 0.412 nan 8.190 nan 0.000 0.424 256 K N 2.734 123.345 120.400 0.351 0.000 2.156 256 K HA 0.503 4.572 4.320 -0.418 0.000 0.254 256 K C -0.490 176.237 176.600 0.211 0.000 0.950 256 K CA -0.806 55.671 56.287 0.317 0.000 0.849 256 K CB 1.435 34.046 32.500 0.186 0.000 1.100 256 K HN 0.578 nan 8.250 nan 0.000 0.434 257 N N 1.784 120.454 118.700 -0.050 0.000 2.425 257 N HA 0.047 4.536 4.740 -0.418 0.000 0.268 257 N C -1.563 173.865 175.510 -0.137 0.000 0.991 257 N CA -0.413 52.422 53.050 -0.359 0.000 0.931 257 N CB 0.460 38.135 38.487 -1.352 0.000 1.130 257 N HN 0.444 nan 8.380 nan 0.000 0.493 258 Y N 4.839 125.055 120.300 -0.140 0.000 2.632 258 Y HA 0.136 4.432 4.550 -0.422 0.000 0.336 258 Y C 1.253 177.130 175.900 -0.039 0.000 1.237 258 Y CA -1.263 56.808 58.100 -0.048 0.000 1.595 258 Y CB -0.398 38.090 38.460 0.046 0.000 1.508 258 Y HN 0.615 nan 8.280 nan 0.000 0.480 259 D N 1.471 121.829 120.400 -0.070 0.000 2.182 259 D HA -0.196 4.193 4.640 -0.418 0.000 0.201 259 D C 1.984 178.211 176.300 -0.122 0.000 0.986 259 D CA 1.185 55.172 54.000 -0.022 0.000 0.847 259 D CB -0.515 40.491 40.800 0.344 0.000 0.942 259 D HN 0.699 nan 8.370 nan 0.000 0.467 260 G N 0.262 108.847 108.800 -0.358 0.000 2.440 260 G HA2 -0.205 3.504 3.960 -0.418 0.000 0.218 260 G HA3 -0.205 3.504 3.960 -0.418 0.000 0.218 260 G C 0.883 175.419 174.900 -0.606 0.000 1.154 260 G CA 1.528 46.372 45.100 -0.427 0.000 0.767 260 G HN 0.464 nan 8.290 nan 0.000 0.552 261 S N -2.629 112.306 115.700 -1.274 0.000 3.251 261 S HA -0.213 4.006 4.470 -0.418 0.000 0.633 261 S C 0.868 175.449 174.600 -0.033 0.000 2.788 261 S CA 0.763 58.693 58.200 -0.449 0.000 3.086 261 S CB -1.459 61.696 63.200 -0.075 0.000 0.327 261 S HN 0.537 nan 8.310 nan 0.000 1.718 262 W N 1.887 123.223 121.300 0.059 0.000 2.436 262 W HA -0.128 4.279 4.660 -0.421 0.000 0.284 262 W C 2.448 179.044 176.519 0.129 0.000 1.225 262 W CA 1.968 59.403 57.345 0.150 0.000 1.271 262 W CB -0.957 28.620 29.460 0.195 0.000 1.114 262 W HN 0.965 nan 8.180 nan 0.000 0.559 263 T N -1.699 112.955 114.554 0.166 0.000 2.803 263 T HA -0.299 3.800 4.350 -0.418 0.000 0.269 263 T C 1.509 176.194 174.700 -0.026 0.000 1.052 263 T CA 1.791 63.938 62.100 0.080 0.000 1.136 263 T CB -0.433 68.503 68.868 0.113 0.000 0.864 263 T HN 0.361 nan 8.240 nan 0.000 0.467 264 E N -0.408 119.772 120.200 -0.034 0.000 2.030 264 E HA -0.067 4.032 4.350 -0.418 0.000 0.189 264 E C 2.063 178.597 176.600 -0.111 0.000 0.974 264 E CA 0.155 56.535 56.400 -0.035 0.000 0.807 264 E CB -0.315 29.407 29.700 0.036 0.000 0.771 264 E HN 0.537 nan 8.360 nan 0.000 0.451 265 Y N 0.941 121.107 120.300 -0.224 0.000 2.081 265 Y HA -0.162 4.137 4.550 -0.418 0.000 0.280 265 Y C 2.104 177.569 175.900 -0.724 0.000 1.163 265 Y CA 2.305 60.186 58.100 -0.365 0.000 1.135 265 Y CB -0.607 37.667 38.460 -0.310 0.000 0.970 265 Y HN 0.185 nan 8.280 nan 0.000 0.498 266 G N -2.153 105.970 108.800 -1.128 0.000 2.708 266 G HA2 -0.092 3.617 3.960 -0.418 0.000 0.210 266 G HA3 -0.092 3.617 3.960 -0.418 0.000 0.210 266 G C 1.337 175.957 174.900 -0.468 0.000 1.141 266 G CA 0.894 45.321 45.100 -1.122 0.000 0.788 266 G HN 0.407 nan 8.290 nan 0.000 0.531 267 S N -0.614 114.865 115.700 -0.368 0.000 2.540 267 S HA 0.304 4.523 4.470 -0.418 0.000 0.222 267 S C 0.724 175.205 174.600 -0.200 0.000 1.008 267 S CA -0.540 57.536 58.200 -0.206 0.000 0.939 267 S CB 0.279 63.402 63.200 -0.128 0.000 0.865 267 S HN 0.197 nan 8.310 nan 0.000 0.499 268 L N 2.941 123.992 121.223 -0.286 0.000 2.410 268 L HA 0.293 4.383 4.340 -0.418 0.000 0.273 268 L C 0.372 177.103 176.870 -0.232 0.000 1.152 268 L CA -0.571 54.115 54.840 -0.257 0.000 0.855 268 L CB 0.552 42.398 42.059 -0.356 0.000 1.129 268 L HN 0.049 nan 8.230 nan 0.000 0.463 269 V N 1.361 121.181 119.914 -0.157 0.000 2.583 269 V HA 0.655 4.524 4.120 -0.418 0.000 0.287 269 V C 0.984 177.001 176.094 -0.130 0.000 1.051 269 V CA 0.454 62.678 62.300 -0.126 0.000 1.010 269 V CB 0.694 32.466 31.823 -0.084 0.000 0.988 269 V HN 1.037 nan 8.190 nan 0.000 0.478 270 G N 2.884 111.614 108.800 -0.116 0.000 2.175 270 G HA2 -0.057 3.652 3.960 -0.418 0.000 0.244 270 G HA3 -0.057 3.652 3.960 -0.418 0.000 0.244 270 G C 0.522 175.353 174.900 -0.115 0.000 0.982 270 G CA 0.146 45.189 45.100 -0.095 0.000 0.641 270 G HN 2.185 nan 8.290 nan 0.000 0.527 271 A N 0.993 123.695 122.820 -0.195 0.000 2.401 271 A HA 0.670 4.739 4.320 -0.418 0.000 0.259 271 A C -1.330 176.185 177.584 -0.115 0.000 1.103 271 A CA -0.678 51.211 52.037 -0.247 0.000 0.789 271 A CB 0.131 18.756 19.000 -0.626 0.000 1.035 271 A HN 0.197 nan 8.150 nan 0.000 0.491 272 P HA 0.345 nan 4.420 nan 0.000 0.266 272 P C -0.713 176.683 177.300 0.159 0.000 1.195 272 P CA 0.461 63.603 63.100 0.070 0.000 0.768 272 P CB 0.370 32.123 31.700 0.088 0.000 0.838 273 I N 1.148 121.782 120.570 0.107 0.000 2.802 273 I HA 0.363 4.282 4.170 -0.418 0.000 0.298 273 I C -0.172 175.932 176.117 -0.021 0.000 1.176 273 I CA -0.719 60.659 61.300 0.130 0.000 1.025 273 I CB 2.802 40.907 38.000 0.175 0.000 1.243 273 I HN 0.272 nan 8.210 nan 0.000 0.424 274 E N 5.251 125.329 120.200 -0.204 0.000 2.241 274 E HA 0.532 4.631 4.350 -0.418 0.000 0.263 274 E C -1.520 174.766 176.600 -0.523 0.000 0.882 274 E CA -0.522 55.669 56.400 -0.348 0.000 0.769 274 E CB 1.920 31.379 29.700 -0.402 0.000 1.185 274 E HN 0.448 nan 8.360 nan 0.000 0.415 275 L N 2.587 123.668 121.223 -0.237 0.000 2.454 275 L HA 0.644 4.733 4.340 -0.418 0.000 0.256 275 L C 0.980 177.803 176.870 -0.079 0.000 1.136 275 L CA 0.253 54.996 54.840 -0.162 0.000 0.804 275 L CB 0.920 42.939 42.059 -0.067 0.000 1.181 275 L HN 0.909 nan 8.230 nan 0.000 0.469 276 G N 0.762 109.547 108.800 -0.025 0.000 2.750 276 G HA2 -0.196 3.513 3.960 -0.418 0.000 0.228 276 G HA3 -0.196 3.513 3.960 -0.418 0.000 0.228 276 G C -0.381 174.585 174.900 0.110 0.000 1.367 276 G CA -0.230 44.894 45.100 0.040 0.000 0.871 276 G HN 0.867 nan 8.290 nan 0.000 0.560 277 S N 0.000 115.789 115.700 0.149 0.000 2.498 277 S HA 0.000 4.219 4.470 -0.418 0.000 0.327 277 S CA 0.000 58.355 58.200 0.258 0.000 1.107 277 S CB 0.000 63.320 63.200 0.201 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517