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 1v29_1_A DATA FIRST_RESID 15 DATA SEQUENCE DPRFPHHHPR PQSFWEARAK ALESLLIEKR LLSSDAIERV IKHYEHELGP DATA SEQUENCE MNGAKVVAKA WTDPEFKQRL LEDPETVLRE LGYFGLQGEH IRVVENTDTV DATA SEQUENCE HNVVVCTLCS CYPWPLLGLP PSWYKEPAYR SRVVKEPRKV LQEFGLDLPD DATA SEQUENCE SVEIRVWDSS SEVRFMVLPQ RPEGTEGMTE EELAQIVTRD SMIGVAKVQP DATA SEQUENCE PKV 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.307 176.300 0.012 0.000 2.045 15 D CA 0.000 54.090 54.000 0.150 0.000 0.868 15 D CB 0.000 40.859 40.800 0.099 0.000 0.688 16 P HA -0.040 nan 4.420 nan 0.000 0.226 16 P C 1.166 178.370 177.300 -0.159 0.000 1.153 16 P CA 0.994 64.038 63.100 -0.093 0.000 0.777 16 P CB 0.028 31.675 31.700 -0.088 0.000 0.794 17 R N -0.885 119.409 120.500 -0.343 0.000 2.397 17 R HA 0.187 4.527 4.340 -0.000 0.000 0.241 17 R C 0.238 176.253 176.300 -0.476 0.000 0.914 17 R CA -0.127 55.709 56.100 -0.440 0.000 1.071 17 R CB -1.003 28.933 30.300 -0.607 0.000 1.116 17 R HN 0.188 nan 8.270 nan 0.000 0.524 18 F N 1.436 121.250 119.950 -0.228 0.000 2.739 18 F HA 0.421 4.948 4.527 -0.000 0.000 0.345 18 F C -1.637 173.788 175.800 -0.626 0.000 1.373 18 F CA -2.366 55.231 58.000 -0.673 0.000 1.160 18 F CB 1.760 40.221 39.000 -0.898 0.000 1.137 18 F HN -0.085 nan 8.300 nan 0.000 0.524 19 P HA -0.201 nan 4.420 nan 0.000 0.217 19 P C 1.597 178.874 177.300 -0.037 0.000 1.150 19 P CA 1.460 64.572 63.100 0.020 0.000 0.832 19 P CB -0.148 31.607 31.700 0.091 0.000 0.787 20 H N -2.518 116.556 119.070 0.007 0.000 2.543 20 H HA -0.072 4.484 4.556 -0.000 0.000 0.286 20 H C 1.089 176.472 175.328 0.092 0.000 1.037 20 H CA 1.095 57.176 56.048 0.055 0.000 1.250 20 H CB -1.255 28.557 29.762 0.083 0.000 1.373 20 H HN 0.275 nan 8.280 nan 0.000 0.580 21 H N 0.782 119.517 119.070 -0.559 0.000 2.529 21 H HA 0.062 4.618 4.556 -0.000 0.000 0.277 21 H C 0.120 175.159 175.328 -0.482 0.000 0.999 21 H CA 0.373 56.087 56.048 -0.556 0.000 1.256 21 H CB 0.027 29.337 29.762 -0.753 0.000 1.402 21 H HN 0.498 nan 8.280 nan 0.000 0.566 22 H N 1.159 120.276 119.070 0.079 0.000 2.504 22 H HA 0.273 4.829 4.556 -0.000 0.000 0.322 22 H C -1.963 173.386 175.328 0.034 0.000 1.055 22 H CA -2.098 53.976 56.048 0.043 0.000 1.231 22 H CB 1.240 31.013 29.762 0.017 0.000 1.417 22 H HN 0.220 nan 8.280 nan 0.000 0.472 23 P HA 0.332 nan 4.420 nan 0.000 0.287 23 P C -0.129 177.210 177.300 0.065 0.000 1.270 23 P CA -0.831 62.336 63.100 0.112 0.000 0.844 23 P CB 1.859 33.636 31.700 0.129 0.000 1.068 24 R N 2.146 122.652 120.500 0.010 0.000 2.590 24 R HA 0.252 4.592 4.340 -0.000 0.000 0.274 24 R C -1.594 174.703 176.300 -0.006 0.000 1.061 24 R CA -1.193 54.798 56.100 -0.181 0.000 1.081 24 R CB -0.379 29.539 30.300 -0.635 0.000 0.984 24 R HN 0.470 nan 8.270 nan 0.000 0.448 25 P HA -0.035 nan 4.420 nan 0.000 0.272 25 P C -0.234 177.151 177.300 0.142 0.000 1.223 25 P CA -0.159 62.984 63.100 0.071 0.000 0.784 25 P CB 0.936 32.659 31.700 0.039 0.000 0.923 26 Q N 1.973 121.903 119.800 0.217 0.000 2.234 26 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 26 Q C 2.092 178.229 176.000 0.229 0.000 0.980 26 Q CA 2.401 58.394 55.803 0.316 0.000 0.869 26 Q CB -0.684 28.180 28.738 0.210 0.000 0.912 26 Q HN 0.613 nan 8.270 nan 0.000 0.436 27 S N -1.001 114.775 115.700 0.126 0.000 2.402 27 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 27 S C 1.754 176.368 174.600 0.023 0.000 1.021 27 S CA 0.815 59.057 58.200 0.071 0.000 0.974 27 S CB -0.744 62.485 63.200 0.048 0.000 0.800 27 S HN 0.510 nan 8.310 nan 0.000 0.484 28 F N 1.704 121.560 119.950 -0.157 0.000 2.095 28 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 28 F C 1.891 177.523 175.800 -0.279 0.000 1.104 28 F CA 1.321 59.139 58.000 -0.304 0.000 1.232 28 F CB -0.743 37.922 39.000 -0.558 0.000 0.987 28 F HN 0.206 nan 8.300 nan 0.000 0.475 29 W N 0.837 122.129 121.300 -0.014 0.000 2.358 29 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 29 W C 2.630 179.059 176.519 -0.151 0.000 1.208 29 W CA 1.302 58.584 57.345 -0.106 0.000 1.274 29 W CB -0.720 28.777 29.460 0.062 0.000 1.138 29 W HN 0.135 nan 8.180 nan 0.000 0.515 30 E N 0.726 120.987 120.200 0.102 0.000 2.051 30 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 30 E C 2.308 178.878 176.600 -0.050 0.000 0.991 30 E CA 1.487 57.909 56.400 0.037 0.000 0.799 30 E CB -0.282 29.443 29.700 0.042 0.000 0.748 30 E HN 0.174 nan 8.360 nan 0.000 0.449 31 A N 1.233 123.980 122.820 -0.122 0.000 1.972 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 31 A C 2.154 179.611 177.584 -0.211 0.000 1.169 31 A CA 1.596 53.540 52.037 -0.156 0.000 0.635 31 A CB -0.504 18.391 19.000 -0.175 0.000 0.810 31 A HN 0.222 nan 8.150 nan 0.000 0.446 32 R N -0.310 119.985 120.500 -0.342 0.000 2.075 32 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 32 R C 2.229 178.460 176.300 -0.117 0.000 1.126 32 R CA 1.482 57.396 56.100 -0.311 0.000 0.963 32 R CB -0.453 29.565 30.300 -0.470 0.000 0.858 32 R HN 0.389 nan 8.270 nan 0.000 0.435 33 A N 0.986 123.771 122.820 -0.058 0.000 1.902 33 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 33 A C 1.954 179.524 177.584 -0.024 0.000 1.181 33 A CA 1.710 53.739 52.037 -0.014 0.000 0.623 33 A CB -0.358 18.648 19.000 0.009 0.000 0.818 33 A HN 0.364 nan 8.150 nan 0.000 0.443 34 K N -0.359 120.020 120.400 -0.036 0.000 2.057 34 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 34 K C 2.320 178.901 176.600 -0.032 0.000 1.050 34 K CA 1.031 57.300 56.287 -0.029 0.000 0.935 34 K CB -0.328 32.153 32.500 -0.031 0.000 0.715 34 K HN 0.427 nan 8.250 nan 0.000 0.439 35 A N 1.369 124.158 122.820 -0.051 0.000 1.908 35 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 35 A C 2.020 179.588 177.584 -0.027 0.000 1.181 35 A CA 1.262 53.272 52.037 -0.045 0.000 0.627 35 A CB -0.457 18.501 19.000 -0.069 0.000 0.818 35 A HN 0.095 nan 8.150 nan 0.000 0.445 36 L N -0.158 121.050 121.223 -0.024 0.000 2.027 36 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 36 L C 2.440 179.308 176.870 -0.003 0.000 1.074 36 L CA 2.285 57.121 54.840 -0.007 0.000 0.745 36 L CB -1.415 40.645 42.059 0.002 0.000 0.898 36 L HN 0.695 nan 8.230 nan 0.000 0.433 37 E N -0.296 119.901 120.200 -0.005 0.000 2.038 37 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 37 E C 2.259 178.858 176.600 -0.002 0.000 1.000 37 E CA 1.965 58.364 56.400 -0.002 0.000 0.803 37 E CB 0.124 29.822 29.700 -0.003 0.000 0.750 37 E HN 0.545 nan 8.360 nan 0.000 0.448 38 S N 0.757 116.453 115.700 -0.005 0.000 2.356 38 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 38 S C 2.204 176.803 174.600 -0.002 0.000 1.032 38 S CA 1.206 59.404 58.200 -0.004 0.000 1.005 38 S CB -0.814 62.382 63.200 -0.007 0.000 0.867 38 S HN 0.336 nan 8.310 nan 0.000 0.449 39 L N 0.825 122.047 121.223 -0.002 0.000 2.013 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 39 L C 2.790 179.662 176.870 0.004 0.000 1.073 39 L CA 1.537 56.377 54.840 0.001 0.000 0.753 39 L CB -0.645 41.415 42.059 0.001 0.000 0.890 39 L HN 0.327 nan 8.230 nan 0.000 0.432 40 L N -0.784 120.442 121.223 0.005 0.000 2.093 40 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 40 L C 2.423 179.297 176.870 0.006 0.000 1.085 40 L CA 1.219 56.063 54.840 0.007 0.000 0.755 40 L CB -0.253 41.811 42.059 0.009 0.000 0.904 40 L HN 0.249 nan 8.230 nan 0.000 0.435 41 I N -0.332 120.241 120.570 0.005 0.000 2.193 41 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 41 I C 2.619 178.738 176.117 0.004 0.000 1.084 41 I CA 1.297 62.599 61.300 0.004 0.000 1.365 41 I CB -0.283 37.719 38.000 0.003 0.000 1.064 41 I HN 0.335 nan 8.210 nan 0.000 0.410 42 E N 1.944 122.146 120.200 0.003 0.000 2.130 42 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 42 E C 1.676 178.279 176.600 0.004 0.000 0.998 42 E CA 1.563 57.964 56.400 0.003 0.000 0.806 42 E CB 0.003 29.704 29.700 0.002 0.000 0.738 42 E HN 0.420 nan 8.360 nan 0.000 0.459 43 K N -0.143 120.260 120.400 0.005 0.000 2.458 43 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 43 K C -0.157 176.446 176.600 0.006 0.000 1.024 43 K CA -0.053 56.238 56.287 0.006 0.000 1.108 43 K CB 0.387 32.891 32.500 0.007 0.000 0.846 43 K HN 0.039 nan 8.250 nan 0.000 0.518 44 R N 0.024 120.527 120.500 0.006 0.000 3.525 44 R HA -0.199 4.141 4.340 -0.000 0.000 0.276 44 R C 0.455 176.759 176.300 0.007 0.000 1.116 44 R CA 0.505 56.609 56.100 0.006 0.000 0.745 44 R CB -2.677 27.626 30.300 0.005 0.000 1.185 44 R HN 0.329 nan 8.270 nan 0.000 0.454 45 L N -1.056 120.172 121.223 0.008 0.000 2.463 45 L HA 0.189 4.529 4.340 -0.000 0.000 0.219 45 L C 0.476 177.352 176.870 0.010 0.000 1.088 45 L CA 0.259 55.104 54.840 0.009 0.000 0.849 45 L CB 0.301 42.366 42.059 0.010 0.000 1.012 45 L HN 0.063 nan 8.230 nan 0.000 0.468 46 L N -0.503 120.725 121.223 0.009 0.000 2.505 46 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 46 L C -0.111 176.764 176.870 0.009 0.000 0.954 46 L CA -0.372 54.474 54.840 0.010 0.000 0.852 46 L CB 1.949 44.015 42.059 0.012 0.000 1.282 46 L HN -0.023 nan 8.230 nan 0.000 0.403 47 S N 2.009 117.714 115.700 0.009 0.000 2.632 47 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 47 S C 0.819 175.424 174.600 0.009 0.000 1.260 47 S CA -0.071 58.134 58.200 0.008 0.000 1.010 47 S CB 1.468 64.672 63.200 0.007 0.000 0.965 47 S HN 0.622 nan 8.310 nan 0.000 0.534 48 S N 1.058 116.763 115.700 0.008 0.000 2.414 48 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 48 S C 1.494 176.101 174.600 0.010 0.000 1.022 48 S CA 0.988 59.193 58.200 0.009 0.000 0.958 48 S CB -0.468 62.736 63.200 0.007 0.000 0.797 48 S HN 0.930 nan 8.310 nan 0.000 0.493 49 D N 1.755 122.160 120.400 0.009 0.000 2.317 49 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 49 D C 1.577 177.884 176.300 0.012 0.000 0.966 49 D CA 0.803 54.809 54.000 0.010 0.000 0.876 49 D CB -0.234 40.570 40.800 0.007 0.000 0.927 49 D HN 0.393 nan 8.370 nan 0.000 0.519 50 A N 0.916 123.743 122.820 0.012 0.000 1.935 50 A HA 0.126 4.445 4.320 -0.000 0.000 0.214 50 A C 2.375 179.971 177.584 0.019 0.000 1.178 50 A CA 0.229 52.274 52.037 0.013 0.000 0.640 50 A CB -0.492 18.514 19.000 0.011 0.000 0.825 50 A HN 0.192 nan 8.150 nan 0.000 0.447 51 I N -0.178 120.404 120.570 0.020 0.000 2.493 51 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 51 I C 2.200 178.335 176.117 0.030 0.000 1.160 51 I CA 1.298 62.612 61.300 0.024 0.000 1.445 51 I CB -0.354 37.656 38.000 0.017 0.000 1.086 51 I HN 0.444 nan 8.210 nan 0.000 0.433 52 E N 0.444 120.661 120.200 0.028 0.000 2.122 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 52 E C 2.126 178.753 176.600 0.045 0.000 0.977 52 E CA 0.334 56.755 56.400 0.036 0.000 0.820 52 E CB -0.015 29.701 29.700 0.027 0.000 0.770 52 E HN 0.196 nan 8.360 nan 0.000 0.462 53 R N 1.250 121.770 120.500 0.034 0.000 2.103 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 53 R C 2.002 178.332 176.300 0.049 0.000 1.142 53 R CA 1.358 57.477 56.100 0.032 0.000 0.960 53 R CB -0.718 29.588 30.300 0.010 0.000 0.858 53 R HN 0.030 nan 8.270 nan 0.000 0.439 54 V N 0.614 120.563 119.914 0.059 0.000 2.307 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 54 V C 2.344 178.535 176.094 0.162 0.000 1.045 54 V CA 2.061 64.433 62.300 0.119 0.000 1.024 54 V CB -0.439 31.466 31.823 0.138 0.000 0.651 54 V HN 0.312 nan 8.190 nan 0.000 0.449 55 I N 0.215 120.846 120.570 0.102 0.000 2.208 55 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 55 I C 2.607 178.765 176.117 0.068 0.000 1.097 55 I CA 1.801 63.145 61.300 0.073 0.000 1.363 55 I CB -0.472 37.557 38.000 0.048 0.000 1.051 55 I HN 0.287 nan 8.210 nan 0.000 0.413 56 K N 0.586 121.050 120.400 0.107 0.000 2.097 56 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 56 K C 2.280 178.926 176.600 0.076 0.000 1.049 56 K CA 1.637 58.019 56.287 0.159 0.000 0.933 56 K CB -0.567 32.005 32.500 0.120 0.000 0.717 56 K HN 0.382 nan 8.250 nan 0.000 0.442 57 H N -1.260 117.755 119.070 -0.091 0.000 2.428 57 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 57 H C 0.860 175.947 175.328 -0.403 0.000 1.062 57 H CA 1.627 57.522 56.048 -0.255 0.000 1.350 57 H CB 0.205 29.746 29.762 -0.369 0.000 1.403 57 H HN 0.337 nan 8.280 nan 0.000 0.533 58 Y N -0.126 120.129 120.300 -0.076 0.000 2.478 58 Y HA 0.081 4.631 4.550 -0.000 0.000 0.261 58 Y C 2.379 178.119 175.900 -0.266 0.000 1.127 58 Y CA 0.360 58.337 58.100 -0.206 0.000 1.288 58 Y CB 0.653 38.963 38.460 -0.250 0.000 1.084 58 Y HN 0.260 nan 8.280 nan 0.000 0.530 59 E N -1.327 118.758 120.200 -0.191 0.000 2.447 59 E HA -0.009 4.341 4.350 -0.000 0.000 0.204 59 E C 0.883 177.102 176.600 -0.635 0.000 0.977 59 E CA 0.353 56.501 56.400 -0.421 0.000 0.950 59 E CB 0.410 29.794 29.700 -0.527 0.000 0.975 59 E HN 0.462 nan 8.360 nan 0.000 0.496 60 H N -1.222 117.801 119.070 -0.079 0.000 3.622 60 H HA 0.256 4.812 4.556 -0.000 0.000 0.259 60 H C 0.850 176.113 175.328 -0.109 0.000 1.145 60 H CA 0.098 56.100 56.048 -0.076 0.000 1.178 60 H CB 0.844 30.575 29.762 -0.052 0.000 1.542 60 H HN 0.127 nan 8.280 nan 0.000 0.586 61 E N 0.587 120.722 120.200 -0.109 0.000 2.244 61 E HA 0.210 4.560 4.350 -0.000 0.000 0.196 61 E C 0.145 176.603 176.600 -0.236 0.000 0.939 61 E CA 0.107 56.393 56.400 -0.191 0.000 0.884 61 E CB 1.031 30.538 29.700 -0.320 0.000 0.850 61 E HN 0.091 nan 8.360 nan 0.000 0.481 62 L N 0.371 121.410 121.223 -0.307 0.000 2.334 62 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 62 L C 0.257 177.062 176.870 -0.107 0.000 1.036 62 L CA -0.701 54.017 54.840 -0.203 0.000 0.807 62 L CB 1.779 43.710 42.059 -0.214 0.000 1.231 62 L HN 0.074 nan 8.230 nan 0.000 0.438 63 G N 0.996 109.753 108.800 -0.071 0.000 2.523 63 G HA2 0.312 4.272 3.960 -0.000 0.000 0.291 63 G HA3 0.312 4.272 3.960 -0.000 0.000 0.291 63 G C -2.675 172.191 174.900 -0.056 0.000 1.450 63 G CA -0.463 44.607 45.100 -0.051 0.000 0.790 63 G HN 0.324 nan 8.290 nan 0.000 0.496 64 P HA -0.162 nan 4.420 nan 0.000 0.226 64 P C 1.794 179.035 177.300 -0.099 0.000 1.146 64 P CA 0.822 63.887 63.100 -0.058 0.000 0.773 64 P CB 0.163 31.852 31.700 -0.019 0.000 0.772 65 M N -0.248 119.299 119.600 -0.088 0.000 2.149 65 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 65 M C 1.621 177.824 176.300 -0.161 0.000 1.064 65 M CA 1.746 56.990 55.300 -0.093 0.000 1.102 65 M CB -0.373 32.193 32.600 -0.058 0.000 1.369 65 M HN -0.113 nan 8.290 nan 0.000 0.408 66 N N 0.439 118.993 118.700 -0.243 0.000 2.058 66 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 66 N C 1.720 176.878 175.510 -0.587 0.000 1.037 66 N CA 1.855 54.581 53.050 -0.540 0.000 0.848 66 N CB -1.001 37.064 38.487 -0.704 0.000 1.021 66 N HN 0.525 nan 8.380 nan 0.000 0.422 67 G N 0.678 109.239 108.800 -0.398 0.000 2.432 67 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 67 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 67 G C 1.675 176.426 174.900 -0.248 0.000 1.135 67 G CA 1.129 46.047 45.100 -0.304 0.000 0.767 67 G HN 0.454 nan 8.290 nan 0.000 0.550 68 A N 0.856 123.546 122.820 -0.217 0.000 1.908 68 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 68 A C 2.304 179.771 177.584 -0.196 0.000 1.181 68 A CA 1.968 53.886 52.037 -0.199 0.000 0.627 68 A CB -0.344 18.575 19.000 -0.135 0.000 0.818 68 A HN 0.382 nan 8.150 nan 0.000 0.445 69 K N -0.561 119.745 120.400 -0.157 0.000 2.097 69 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 69 K C 1.886 178.429 176.600 -0.094 0.000 1.050 69 K CA 1.267 57.496 56.287 -0.096 0.000 0.938 69 K CB -0.316 32.175 32.500 -0.015 0.000 0.718 69 K HN 0.326 nan 8.250 nan 0.000 0.442 70 V N 1.100 120.966 119.914 -0.079 0.000 2.343 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 70 V C 2.275 178.353 176.094 -0.026 0.000 1.051 70 V CA 1.476 63.799 62.300 0.039 0.000 1.036 70 V CB -0.284 31.580 31.823 0.067 0.000 0.654 70 V HN 0.071 nan 8.190 nan 0.000 0.451 71 V N 0.297 120.075 119.914 -0.227 0.000 2.343 71 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 71 V C 2.676 178.410 176.094 -0.601 0.000 1.051 71 V CA 1.976 63.974 62.300 -0.502 0.000 1.036 71 V CB -1.107 30.265 31.823 -0.752 0.000 0.654 71 V HN 0.560 nan 8.190 nan 0.000 0.451 72 A N -0.410 122.187 122.820 -0.370 0.000 1.930 72 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 72 A C 2.341 179.930 177.584 0.009 0.000 1.175 72 A CA 2.062 54.029 52.037 -0.117 0.000 0.627 72 A CB -0.422 18.544 19.000 -0.057 0.000 0.815 72 A HN 0.511 nan 8.150 nan 0.000 0.443 73 K N -0.454 119.897 120.400 -0.081 0.000 2.097 73 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 73 K C 2.072 178.700 176.600 0.048 0.000 1.050 73 K CA 1.028 57.222 56.287 -0.155 0.000 0.938 73 K CB -0.251 31.921 32.500 -0.548 0.000 0.718 73 K HN 0.375 nan 8.250 nan 0.000 0.442 74 A N 0.013 122.974 122.820 0.236 0.000 2.014 74 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 74 A C 1.422 179.215 177.584 0.349 0.000 1.163 74 A CA 0.719 52.992 52.037 0.394 0.000 0.652 74 A CB -0.635 18.547 19.000 0.303 0.000 0.808 74 A HN 0.464 nan 8.150 nan 0.000 0.449 75 W N 0.778 122.134 121.300 0.093 0.000 2.699 75 W HA 0.019 4.679 4.660 -0.000 0.000 0.249 75 W C 1.838 178.384 176.519 0.045 0.000 1.280 75 W CA 1.566 58.945 57.345 0.057 0.000 1.345 75 W CB -0.502 28.981 29.460 0.039 0.000 1.128 75 W HN 0.536 nan 8.180 nan 0.000 0.642 76 T N -4.803 109.907 114.554 0.260 0.000 3.058 76 T HA 0.097 4.447 4.350 -0.000 0.000 0.278 76 T C -0.205 174.564 174.700 0.114 0.000 0.974 76 T CA -0.055 62.135 62.100 0.149 0.000 0.893 76 T CB 0.443 69.378 68.868 0.110 0.000 1.138 76 T HN -0.186 nan 8.240 nan 0.000 0.529 77 D N 1.481 121.971 120.400 0.149 0.000 2.346 77 D HA 0.379 5.019 4.640 -0.000 0.000 0.255 77 D C -2.308 174.102 176.300 0.182 0.000 1.276 77 D CA -2.155 51.932 54.000 0.145 0.000 0.941 77 D CB 2.198 43.079 40.800 0.136 0.000 1.199 77 D HN -0.140 nan 8.370 nan 0.000 0.537 78 P HA -0.138 nan 4.420 nan 0.000 0.216 78 P C 0.997 178.356 177.300 0.098 0.000 1.150 78 P CA 1.153 64.316 63.100 0.106 0.000 0.843 78 P CB 0.525 32.269 31.700 0.073 0.000 0.787 79 E N -1.784 118.480 120.200 0.106 0.000 2.047 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 79 E C 1.871 178.536 176.600 0.108 0.000 0.987 79 E CA 0.845 57.299 56.400 0.089 0.000 0.799 79 E CB -0.647 29.105 29.700 0.087 0.000 0.752 79 E HN 0.224 nan 8.360 nan 0.000 0.449 80 F N 2.477 122.443 119.950 0.027 0.000 2.095 80 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 80 F C 2.340 178.156 175.800 0.026 0.000 1.104 80 F CA 1.785 59.800 58.000 0.024 0.000 1.232 80 F CB -0.100 38.916 39.000 0.027 0.000 0.987 80 F HN -0.207 nan 8.300 nan 0.000 0.475 81 K N 0.024 120.462 120.400 0.063 0.000 2.044 81 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 81 K C 2.162 178.697 176.600 -0.109 0.000 1.049 81 K CA 2.208 58.478 56.287 -0.029 0.000 0.927 81 K CB -0.322 32.238 32.500 0.100 0.000 0.713 81 K HN 0.456 nan 8.250 nan 0.000 0.443 82 Q N -0.151 119.617 119.800 -0.053 0.000 2.030 82 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 82 Q C 2.264 178.203 176.000 -0.102 0.000 0.986 82 Q CA 1.530 57.302 55.803 -0.052 0.000 0.843 82 Q CB -0.092 28.636 28.738 -0.016 0.000 0.904 82 Q HN 0.271 nan 8.270 nan 0.000 0.420 83 R N 0.321 120.739 120.500 -0.135 0.000 2.103 83 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 83 R C 2.339 178.499 176.300 -0.233 0.000 1.142 83 R CA 1.080 57.085 56.100 -0.160 0.000 0.960 83 R CB -0.673 29.532 30.300 -0.160 0.000 0.858 83 R HN 0.243 nan 8.270 nan 0.000 0.439 84 L N 1.030 122.017 121.223 -0.393 0.000 2.056 84 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 84 L C 2.130 178.882 176.870 -0.195 0.000 1.078 84 L CA 1.545 56.153 54.840 -0.387 0.000 0.749 84 L CB -0.306 41.411 42.059 -0.569 0.000 0.901 84 L HN 0.086 nan 8.230 nan 0.000 0.433 85 L N -1.072 120.064 121.223 -0.146 0.000 2.240 85 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 85 L C 2.376 179.213 176.870 -0.055 0.000 1.106 85 L CA 0.877 55.667 54.840 -0.083 0.000 0.793 85 L CB -0.376 41.651 42.059 -0.053 0.000 0.927 85 L HN 0.366 nan 8.230 nan 0.000 0.446 86 E N -0.507 119.658 120.200 -0.059 0.000 2.042 86 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 86 E C 0.299 176.881 176.600 -0.030 0.000 0.974 86 E CA 0.725 57.105 56.400 -0.034 0.000 0.806 86 E CB 0.205 29.887 29.700 -0.031 0.000 0.769 86 E HN 0.129 nan 8.360 nan 0.000 0.451 87 D N 0.199 120.571 120.400 -0.048 0.000 2.502 87 D HA 0.092 4.732 4.640 -0.000 0.000 0.301 87 D C -1.862 174.409 176.300 -0.049 0.000 1.202 87 D CA -2.271 51.709 54.000 -0.034 0.000 0.878 87 D CB 0.911 41.694 40.800 -0.028 0.000 1.062 87 D HN -0.145 nan 8.370 nan 0.000 0.499 88 P HA -0.159 nan 4.420 nan 0.000 0.217 88 P C 1.136 178.429 177.300 -0.012 0.000 1.150 88 P CA 0.957 64.026 63.100 -0.051 0.000 0.832 88 P CB 0.674 32.346 31.700 -0.046 0.000 0.787 89 E N -0.529 119.679 120.200 0.014 0.000 2.085 89 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 89 E C 2.104 178.713 176.600 0.016 0.000 0.994 89 E CA 1.706 58.132 56.400 0.043 0.000 0.801 89 E CB -0.500 29.248 29.700 0.080 0.000 0.743 89 E HN 0.269 nan 8.360 nan 0.000 0.453 90 T N 0.603 115.153 114.554 -0.006 0.000 2.737 90 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 90 T C 2.104 176.794 174.700 -0.017 0.000 1.038 90 T CA 0.964 63.050 62.100 -0.024 0.000 1.144 90 T CB -0.205 68.648 68.868 -0.025 0.000 0.866 90 T HN -0.035 nan 8.240 nan 0.000 0.434 91 V N 1.802 121.704 119.914 -0.019 0.000 2.282 91 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 91 V C 2.524 178.656 176.094 0.063 0.000 1.057 91 V CA 1.631 63.932 62.300 0.001 0.000 1.032 91 V CB -0.713 31.045 31.823 -0.108 0.000 0.645 91 V HN 0.440 nan 8.190 nan 0.000 0.447 92 L N -0.818 120.446 121.223 0.069 0.000 2.083 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 92 L C 2.766 179.686 176.870 0.084 0.000 1.083 92 L CA 1.610 56.529 54.840 0.132 0.000 0.752 92 L CB -0.574 41.575 42.059 0.149 0.000 0.899 92 L HN 0.254 nan 8.230 nan 0.000 0.433 93 R N 0.027 120.542 120.500 0.026 0.000 2.096 93 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 93 R C 2.163 178.417 176.300 -0.077 0.000 1.127 93 R CA 1.400 57.460 56.100 -0.066 0.000 0.968 93 R CB -0.191 30.002 30.300 -0.179 0.000 0.861 93 R HN 0.437 nan 8.270 nan 0.000 0.440 94 E N 0.414 120.585 120.200 -0.047 0.000 2.106 94 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 94 E C 1.824 178.376 176.600 -0.080 0.000 0.984 94 E CA 0.853 57.224 56.400 -0.048 0.000 0.806 94 E CB 0.016 29.712 29.700 -0.007 0.000 0.750 94 E HN 0.320 nan 8.360 nan 0.000 0.458 95 L N -0.656 120.511 121.223 -0.092 0.000 2.395 95 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 95 L C 1.623 178.206 176.870 -0.479 0.000 1.130 95 L CA 0.688 55.373 54.840 -0.258 0.000 0.826 95 L CB -0.173 41.756 42.059 -0.218 0.000 0.941 95 L HN 0.373 nan 8.230 nan 0.000 0.451 96 G N -1.011 107.619 108.800 -0.284 0.000 2.175 96 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 96 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 96 G C 0.150 174.982 174.900 -0.113 0.000 0.982 96 G CA -0.331 44.644 45.100 -0.207 0.000 0.641 96 G HN 0.418 nan 8.290 nan 0.000 0.527 97 Y N -0.141 120.216 120.300 0.096 0.000 2.735 97 Y HA 0.575 5.125 4.550 -0.000 0.000 0.354 97 Y C 0.494 176.482 175.900 0.147 0.000 1.288 97 Y CA -0.874 57.279 58.100 0.088 0.000 1.836 97 Y CB -0.156 38.333 38.460 0.049 0.000 1.920 97 Y HN 0.253 nan 8.280 nan 0.000 0.438 98 F N 0.291 120.302 119.950 0.101 0.000 2.603 98 F HA 0.882 5.409 4.527 -0.000 0.000 0.317 98 F C 0.058 175.891 175.800 0.056 0.000 1.066 98 F CA -0.459 57.566 58.000 0.041 0.000 0.941 98 F CB 2.070 41.067 39.000 -0.006 0.000 1.291 98 F HN 0.256 nan 8.300 nan 0.000 0.472 99 G N 2.634 110.916 108.800 -0.863 0.000 2.341 99 G HA2 0.312 4.272 3.960 -0.000 0.000 0.293 99 G HA3 0.312 4.272 3.960 -0.000 0.000 0.293 99 G C -2.232 172.409 174.900 -0.431 0.000 1.298 99 G CA -1.002 43.818 45.100 -0.467 0.000 0.868 99 G HN 0.878 nan 8.290 nan 0.000 0.540 100 L N 0.725 121.868 121.223 -0.134 0.000 2.593 100 L HA 0.281 4.621 4.340 -0.000 0.000 0.287 100 L C 1.459 178.270 176.870 -0.099 0.000 1.243 100 L CA 1.356 56.164 54.840 -0.053 0.000 0.890 100 L CB -0.077 42.084 42.059 0.171 0.000 1.134 100 L HN 0.756 nan 8.230 nan 0.000 0.502 101 Q N 3.247 122.884 119.800 -0.272 0.000 2.480 101 Q HA -0.207 4.133 4.340 -0.000 0.000 0.265 101 Q C 0.617 176.395 176.000 -0.370 0.000 1.072 101 Q CA 1.255 56.785 55.803 -0.454 0.000 1.018 101 Q CB -1.928 26.204 28.738 -1.010 0.000 1.433 101 Q HN 1.049 nan 8.270 nan 0.000 0.513 102 G N -1.330 107.268 108.800 -0.337 0.000 4.956 102 G HA2 0.297 4.257 3.960 -0.000 0.000 0.263 102 G HA3 0.297 4.257 3.960 -0.000 0.000 0.263 102 G C 0.662 175.308 174.900 -0.423 0.000 0.958 102 G CA -0.024 44.894 45.100 -0.304 0.000 0.749 102 G HN 0.153 nan 8.290 nan 0.000 0.356 103 E N 0.653 120.545 120.200 -0.513 0.000 2.107 103 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 103 E C 0.339 176.625 176.600 -0.523 0.000 0.982 103 E CA 0.881 56.921 56.400 -0.600 0.000 0.809 103 E CB 0.092 29.450 29.700 -0.570 0.000 0.756 103 E HN 0.442 nan 8.360 nan 0.000 0.459 104 H N -0.482 118.548 119.070 -0.066 0.000 2.800 104 H HA 0.428 4.984 4.556 -0.000 0.000 0.322 104 H C -0.537 174.704 175.328 -0.145 0.000 0.979 104 H CA -0.466 55.547 56.048 -0.059 0.000 1.277 104 H CB 0.668 30.390 29.762 -0.068 0.000 1.484 104 H HN -0.024 nan 8.280 nan 0.000 0.512 105 I N 2.545 123.097 120.570 -0.029 0.000 2.608 105 I HA 0.371 4.540 4.170 -0.000 0.000 0.295 105 I C -0.174 175.893 176.117 -0.082 0.000 1.049 105 I CA -0.839 60.390 61.300 -0.118 0.000 1.063 105 I CB 2.248 40.185 38.000 -0.105 0.000 1.248 105 I HN 0.150 nan 8.210 nan 0.000 0.424 106 R N 3.407 123.839 120.500 -0.114 0.000 2.599 106 R HA 0.653 4.993 4.340 -0.000 0.000 0.295 106 R C -1.431 174.829 176.300 -0.066 0.000 0.963 106 R CA -0.645 55.440 56.100 -0.025 0.000 0.883 106 R CB 2.125 32.505 30.300 0.133 0.000 1.171 106 R HN 0.323 nan 8.270 nan 0.000 0.450 107 V N 4.808 124.663 119.914 -0.098 0.000 2.347 107 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 107 V C -0.386 175.590 176.094 -0.198 0.000 1.021 107 V CA -0.795 61.419 62.300 -0.143 0.000 0.847 107 V CB 1.551 33.307 31.823 -0.113 0.000 0.990 107 V HN 0.598 nan 8.190 nan 0.000 0.444 108 V N 2.416 122.142 119.914 -0.312 0.000 2.427 108 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 108 V C -0.131 175.849 176.094 -0.189 0.000 1.034 108 V CA -0.578 61.508 62.300 -0.356 0.000 0.893 108 V CB 1.561 32.920 31.823 -0.773 0.000 0.982 108 V HN 0.955 nan 8.190 nan 0.000 0.452 109 E N 4.125 124.271 120.200 -0.089 0.000 2.216 109 E HA 0.350 4.700 4.350 -0.000 0.000 0.279 109 E C -0.645 175.957 176.600 0.002 0.000 0.997 109 E CA -0.803 55.582 56.400 -0.025 0.000 0.817 109 E CB 1.026 30.733 29.700 0.012 0.000 1.096 109 E HN 0.837 nan 8.360 nan 0.000 0.393 110 N N 2.321 121.032 118.700 0.018 0.000 2.518 110 N HA 0.239 4.979 4.740 -0.000 0.000 0.283 110 N C -0.418 175.140 175.510 0.079 0.000 1.119 110 N CA -0.044 53.029 53.050 0.040 0.000 0.983 110 N CB 1.716 40.234 38.487 0.052 0.000 1.139 110 N HN 0.649 nan 8.380 nan 0.000 0.465 111 T N -3.005 111.601 114.554 0.087 0.000 2.831 111 T HA 0.332 4.682 4.350 -0.000 0.000 0.287 111 T C 0.372 175.120 174.700 0.080 0.000 1.070 111 T CA -0.703 61.442 62.100 0.076 0.000 1.010 111 T CB 1.222 70.127 68.868 0.062 0.000 1.264 111 T HN 0.163 nan 8.240 nan 0.000 0.532 112 D N 0.875 121.310 120.400 0.059 0.000 2.263 112 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 112 D C 1.875 178.207 176.300 0.054 0.000 0.971 112 D CA 1.991 56.022 54.000 0.051 0.000 0.867 112 D CB -0.092 40.727 40.800 0.032 0.000 0.929 112 D HN 0.833 nan 8.370 nan 0.000 0.492 113 T N -2.957 111.630 114.554 0.056 0.000 3.010 113 T HA 0.270 4.619 4.350 -0.000 0.000 0.257 113 T C 0.482 175.224 174.700 0.071 0.000 1.020 113 T CA -0.295 61.837 62.100 0.053 0.000 0.938 113 T CB 0.637 69.529 68.868 0.040 0.000 1.049 113 T HN -0.204 nan 8.240 nan 0.000 0.522 114 V N 1.669 121.637 119.914 0.090 0.000 2.588 114 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 114 V C -1.398 174.790 176.094 0.156 0.000 1.042 114 V CA -1.009 61.358 62.300 0.110 0.000 0.877 114 V CB 1.747 33.625 31.823 0.092 0.000 0.996 114 V HN 0.568 nan 8.190 nan 0.000 0.425 115 H N 3.943 123.060 119.070 0.078 0.000 2.538 115 H HA 0.573 5.129 4.556 -0.000 0.000 0.353 115 H C -0.602 174.802 175.328 0.126 0.000 1.109 115 H CA -0.454 55.645 56.048 0.086 0.000 1.192 115 H CB 1.462 31.263 29.762 0.065 0.000 1.555 115 H HN 0.659 nan 8.280 nan 0.000 0.518 116 N N 3.205 121.644 118.700 -0.436 0.000 2.361 116 N HA 0.441 5.181 4.740 -0.000 0.000 0.302 116 N C -1.515 173.911 175.510 -0.140 0.000 1.074 116 N CA -0.616 52.373 53.050 -0.102 0.000 0.850 116 N CB 2.953 41.391 38.487 -0.083 0.000 1.228 116 N HN 0.292 nan 8.380 nan 0.000 0.491 117 V N 1.856 121.861 119.914 0.152 0.000 2.711 117 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 117 V C -0.669 175.604 176.094 0.298 0.000 1.097 117 V CA -0.688 61.728 62.300 0.194 0.000 0.906 117 V CB 1.621 33.574 31.823 0.217 0.000 1.015 117 V HN 0.436 nan 8.190 nan 0.000 0.427 118 V N 5.290 125.388 119.914 0.307 0.000 2.837 118 V HA 1.009 5.129 4.120 -0.000 0.000 0.310 118 V C -0.374 176.011 176.094 0.485 0.000 1.059 118 V CA -0.094 62.432 62.300 0.376 0.000 1.004 118 V CB 1.550 33.577 31.823 0.341 0.000 1.045 118 V HN 1.413 nan 8.190 nan 0.000 0.465 119 V N 2.009 122.165 119.914 0.404 0.000 3.301 119 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 119 V C -1.436 174.766 176.094 0.180 0.000 1.549 119 V CA -0.053 62.398 62.300 0.252 0.000 1.061 119 V CB 2.034 33.870 31.823 0.021 0.000 1.154 119 V HN 1.488 nan 8.190 nan 0.000 0.466 120 C N 2.511 121.811 119.300 0.001 0.000 3.287 120 C HA 0.476 4.936 4.460 -0.000 0.000 0.260 120 C C 1.723 176.696 174.990 -0.028 0.000 1.133 120 C CA 0.354 59.399 59.018 0.046 0.000 1.402 120 C CB -0.558 27.248 27.740 0.109 0.000 1.832 120 C HN 1.210 nan 8.230 nan 0.000 0.509 121 T N 0.955 115.495 114.554 -0.024 0.000 2.759 121 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 121 T C 1.603 176.292 174.700 -0.018 0.000 1.042 121 T CA 1.618 63.695 62.100 -0.039 0.000 1.140 121 T CB -0.236 68.609 68.868 -0.039 0.000 0.864 121 T HN 0.676 nan 8.240 nan 0.000 0.455 122 L N 0.453 121.676 121.223 -0.001 0.000 2.131 122 L HA 0.108 4.448 4.340 -0.000 0.000 0.206 122 L C 2.703 179.576 176.870 0.006 0.000 1.087 122 L CA 1.021 55.864 54.840 0.004 0.000 0.767 122 L CB -0.467 41.599 42.059 0.011 0.000 0.917 122 L HN 0.670 nan 8.230 nan 0.000 0.441 123 C N -4.493 114.815 119.300 0.013 0.000 3.347 123 C HA 0.484 4.944 4.460 -0.000 0.000 0.116 123 C C 1.181 176.190 174.990 0.032 0.000 2.669 123 C CA 0.352 59.382 59.018 0.020 0.000 0.869 123 C CB 0.994 28.749 27.740 0.025 0.000 1.520 123 C HN 0.311 nan 8.230 nan 0.000 0.648 124 S N -0.874 114.874 115.700 0.080 0.000 2.923 124 S HA 0.153 4.623 4.470 -0.000 0.000 0.193 124 S C -0.339 174.447 174.600 0.309 0.000 0.775 124 S CA -0.054 58.251 58.200 0.174 0.000 1.205 124 S CB -1.584 61.710 63.200 0.157 0.000 1.330 124 S HN 0.859 nan 8.310 nan 0.000 0.555 125 C N 2.650 122.067 119.300 0.196 0.000 2.465 125 C HA 0.431 4.891 4.460 -0.000 0.000 0.402 125 C C 0.087 175.245 174.990 0.279 0.000 1.448 125 C CA 0.599 59.688 59.018 0.119 0.000 1.589 125 C CB -1.964 25.796 27.740 0.033 0.000 2.535 125 C HN 0.645 nan 8.230 nan 0.000 0.600 126 Y N 4.552 124.796 120.300 -0.093 0.000 2.552 126 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 126 Y C -2.397 173.353 175.900 -0.250 0.000 1.094 126 Y CA -2.059 55.983 58.100 -0.097 0.000 1.028 126 Y CB 2.087 40.527 38.460 -0.034 0.000 1.321 126 Y HN 0.481 nan 8.280 nan 0.000 0.456 127 P HA 0.010 nan 4.420 nan 0.000 0.244 127 P C 0.365 177.632 177.300 -0.055 0.000 1.769 127 P CA 0.272 63.200 63.100 -0.288 0.000 1.102 127 P CB -0.193 31.313 31.700 -0.325 0.000 1.937 128 W N 3.033 124.333 121.300 -0.001 0.000 2.302 128 W HA -0.132 4.528 4.660 -0.000 0.000 0.320 128 W C -0.858 175.693 176.519 0.053 0.000 1.241 128 W CA 1.434 58.838 57.345 0.099 0.000 1.264 128 W CB -2.894 26.685 29.460 0.197 0.000 1.154 128 W HN 0.401 nan 8.180 nan 0.000 0.483 129 P HA -0.146 nan 4.420 nan 0.000 0.221 129 P C 1.990 179.317 177.300 0.045 0.000 1.145 129 P CA 1.696 64.881 63.100 0.142 0.000 0.795 129 P CB -0.238 31.511 31.700 0.081 0.000 0.775 130 L N -2.689 118.517 121.223 -0.028 0.000 2.349 130 L HA 0.080 4.420 4.340 -0.000 0.000 0.200 130 L C 1.328 178.097 176.870 -0.168 0.000 1.064 130 L CA 0.715 55.462 54.840 -0.154 0.000 0.821 130 L CB -0.053 41.899 42.059 -0.179 0.000 1.027 130 L HN -0.124 nan 8.230 nan 0.000 0.476 131 L N -0.947 120.208 121.223 -0.113 0.000 2.858 131 L HA 0.429 4.769 4.340 -0.000 0.000 0.251 131 L C 0.869 177.809 176.870 0.117 0.000 1.149 131 L CA 0.508 55.318 54.840 -0.049 0.000 0.955 131 L CB 0.215 42.180 42.059 -0.157 0.000 1.289 131 L HN 0.240 nan 8.230 nan 0.000 0.542 132 G N -0.076 108.812 108.800 0.147 0.000 2.593 132 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 132 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 132 G C -0.203 174.829 174.900 0.219 0.000 1.312 132 G CA -0.421 44.763 45.100 0.139 0.000 0.896 132 G HN 0.048 nan 8.290 nan 0.000 0.574 133 L N 2.652 123.861 121.223 -0.022 0.000 2.452 133 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 133 L C -1.086 175.575 176.870 -0.348 0.000 1.188 133 L CA -1.393 53.337 54.840 -0.184 0.000 0.821 133 L CB 0.485 42.368 42.059 -0.293 0.000 1.102 133 L HN 0.539 nan 8.230 nan 0.000 0.470 134 P HA 0.248 nan 4.420 nan 0.000 0.274 134 P C -2.635 174.209 177.300 -0.760 0.000 1.246 134 P CA -1.441 60.856 63.100 -1.338 0.000 0.795 134 P CB -0.064 30.879 31.700 -1.262 0.000 1.006 135 P HA 0.022 nan 4.420 nan 0.000 0.272 135 P C 1.246 178.166 177.300 -0.632 0.000 1.230 135 P CA 0.014 62.677 63.100 -0.728 0.000 0.788 135 P CB 0.166 31.141 31.700 -1.208 0.000 0.949 136 S N 0.850 116.308 115.700 -0.403 0.000 2.368 136 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 136 S C 1.699 176.207 174.600 -0.153 0.000 1.030 136 S CA 0.826 58.904 58.200 -0.203 0.000 0.999 136 S CB -1.289 61.879 63.200 -0.055 0.000 0.844 136 S HN 0.695 nan 8.310 nan 0.000 0.459 137 W N 0.304 121.618 121.300 0.024 0.000 2.519 137 W HA 0.030 4.690 4.660 -0.000 0.000 0.266 137 W C 1.864 178.422 176.519 0.064 0.000 1.253 137 W CA 0.289 57.658 57.345 0.040 0.000 1.274 137 W CB -1.028 28.445 29.460 0.023 0.000 1.114 137 W HN 0.362 nan 8.180 nan 0.000 0.596 138 Y N 3.109 122.961 120.300 -0.747 0.000 2.352 138 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 138 Y C 1.979 177.831 175.900 -0.081 0.000 1.136 138 Y CA 2.246 60.006 58.100 -0.566 0.000 1.227 138 Y CB -0.148 37.734 38.460 -0.964 0.000 0.991 138 Y HN -0.121 nan 8.280 nan 0.000 0.545 139 K N -0.201 120.195 120.400 -0.007 0.000 2.374 139 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 139 K C 0.034 176.652 176.600 0.029 0.000 1.023 139 K CA -0.012 56.279 56.287 0.008 0.000 1.103 139 K CB 0.395 32.900 32.500 0.008 0.000 0.848 139 K HN 0.077 nan 8.250 nan 0.000 0.528 140 E N 1.042 121.290 120.200 0.080 0.000 2.318 140 E HA 0.097 4.447 4.350 -0.000 0.000 0.265 140 E C -1.936 174.734 176.600 0.116 0.000 1.069 140 E CA -2.377 54.080 56.400 0.095 0.000 0.893 140 E CB 0.728 30.500 29.700 0.121 0.000 1.076 140 E HN -0.205 nan 8.360 nan 0.000 0.414 141 P HA -0.196 nan 4.420 nan 0.000 0.216 141 P C 1.029 178.382 177.300 0.087 0.000 1.150 141 P CA 2.112 65.250 63.100 0.063 0.000 0.843 141 P CB 0.190 31.915 31.700 0.041 0.000 0.787 142 A N -1.028 121.864 122.820 0.119 0.000 1.859 142 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 142 A C 2.357 180.053 177.584 0.186 0.000 1.198 142 A CA 2.037 54.153 52.037 0.133 0.000 0.629 142 A CB -1.975 17.109 19.000 0.140 0.000 0.830 142 A HN 0.206 nan 8.150 nan 0.000 0.446 143 Y N 0.361 120.750 120.300 0.150 0.000 2.163 143 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 143 Y C 2.527 178.490 175.900 0.105 0.000 1.136 143 Y CA 2.012 60.230 58.100 0.197 0.000 1.147 143 Y CB -0.370 38.322 38.460 0.386 0.000 0.987 143 Y HN 0.256 nan 8.280 nan 0.000 0.509 144 R N -0.109 120.411 120.500 0.033 0.000 2.127 144 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 144 R C 2.613 178.847 176.300 -0.110 0.000 1.134 144 R CA 1.676 57.711 56.100 -0.110 0.000 0.975 144 R CB -0.453 29.829 30.300 -0.029 0.000 0.865 144 R HN 0.521 nan 8.270 nan 0.000 0.447 145 S N 0.267 115.938 115.700 -0.048 0.000 2.395 145 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 145 S C 1.901 176.467 174.600 -0.057 0.000 1.027 145 S CA 0.393 58.568 58.200 -0.041 0.000 0.965 145 S CB 0.035 63.229 63.200 -0.009 0.000 0.812 145 S HN 0.244 nan 8.310 nan 0.000 0.482 146 R N 0.255 120.722 120.500 -0.056 0.000 2.140 146 R HA 0.285 4.625 4.340 -0.000 0.000 0.213 146 R C 2.292 178.539 176.300 -0.089 0.000 1.059 146 R CA 0.711 56.782 56.100 -0.048 0.000 1.000 146 R CB -0.729 29.573 30.300 0.002 0.000 0.910 146 R HN 0.305 nan 8.270 nan 0.000 0.455 147 V N 1.884 121.680 119.914 -0.197 0.000 2.546 147 V HA -0.209 3.911 4.120 -0.000 0.000 0.254 147 V C 2.109 178.119 176.094 -0.139 0.000 1.076 147 V CA 2.063 64.226 62.300 -0.230 0.000 1.087 147 V CB -0.041 31.443 31.823 -0.564 0.000 0.674 147 V HN 0.318 nan 8.190 nan 0.000 0.470 148 V N -2.598 117.240 119.914 -0.128 0.000 2.951 148 V HA 0.018 4.138 4.120 -0.000 0.000 0.255 148 V C 2.192 178.245 176.094 -0.068 0.000 1.088 148 V CA 1.873 64.118 62.300 -0.092 0.000 1.109 148 V CB -0.522 31.249 31.823 -0.088 0.000 0.724 148 V HN 0.514 nan 8.190 nan 0.000 0.471 149 K N 1.751 122.117 120.400 -0.057 0.000 2.276 149 K HA 0.090 4.410 4.320 -0.000 0.000 0.198 149 K C 0.820 177.402 176.600 -0.030 0.000 1.052 149 K CA 1.133 57.395 56.287 -0.041 0.000 0.984 149 K CB 0.407 32.887 32.500 -0.034 0.000 0.836 149 K HN 0.802 nan 8.250 nan 0.000 0.490 150 E N 0.484 120.669 120.200 -0.025 0.000 3.909 150 E HA 0.188 4.537 4.350 -0.000 0.000 0.236 150 E C -2.327 174.273 176.600 0.000 0.000 1.222 150 E CA -1.330 55.064 56.400 -0.010 0.000 1.205 150 E CB 1.268 30.967 29.700 -0.003 0.000 1.249 150 E HN -0.005 nan 8.360 nan 0.000 0.411 151 P HA -0.211 nan 4.420 nan 0.000 0.217 151 P C 1.081 178.403 177.300 0.036 0.000 1.148 151 P CA 0.938 64.047 63.100 0.015 0.000 0.828 151 P CB 0.261 31.972 31.700 0.018 0.000 0.783 152 R N 0.183 120.698 120.500 0.025 0.000 2.081 152 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 152 R C 2.607 178.928 176.300 0.034 0.000 1.131 152 R CA 1.421 57.535 56.100 0.023 0.000 0.960 152 R CB -0.336 29.971 30.300 0.012 0.000 0.856 152 R HN 0.238 nan 8.270 nan 0.000 0.436 153 K N 0.034 120.456 120.400 0.036 0.000 2.025 153 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 153 K C 2.073 178.722 176.600 0.080 0.000 1.049 153 K CA 1.320 57.633 56.287 0.043 0.000 0.933 153 K CB -0.160 32.359 32.500 0.031 0.000 0.714 153 K HN -0.004 nan 8.250 nan 0.000 0.438 154 V N 2.297 122.273 119.914 0.104 0.000 2.332 154 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 154 V C 2.272 178.540 176.094 0.290 0.000 1.055 154 V CA 1.641 64.062 62.300 0.202 0.000 1.038 154 V CB -0.429 31.510 31.823 0.194 0.000 0.651 154 V HN 0.311 nan 8.190 nan 0.000 0.450 155 L N -0.594 120.727 121.223 0.163 0.000 2.131 155 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 155 L C 2.705 179.674 176.870 0.164 0.000 1.092 155 L CA 1.525 56.446 54.840 0.135 0.000 0.759 155 L CB -0.622 41.451 42.059 0.023 0.000 0.903 155 L HN 0.444 nan 8.230 nan 0.000 0.435 156 Q N -0.050 119.814 119.800 0.106 0.000 2.084 156 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 156 Q C 1.941 177.982 176.000 0.069 0.000 0.978 156 Q CA 1.370 57.213 55.803 0.067 0.000 0.844 156 Q CB -0.150 28.609 28.738 0.036 0.000 0.898 156 Q HN 0.566 nan 8.270 nan 0.000 0.426 157 E N 0.024 120.272 120.200 0.080 0.000 2.209 157 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 157 E C 1.135 177.648 176.600 -0.146 0.000 0.993 157 E CA 0.758 57.134 56.400 -0.041 0.000 0.819 157 E CB -0.042 29.608 29.700 -0.083 0.000 0.745 157 E HN 0.331 nan 8.360 nan 0.000 0.477 158 F N -0.405 119.490 119.950 -0.092 0.000 2.765 158 F HA 0.217 4.743 4.527 -0.000 0.000 0.302 158 F C 1.584 177.340 175.800 -0.073 0.000 1.111 158 F CA 0.586 58.513 58.000 -0.122 0.000 1.359 158 F CB 0.767 39.681 39.000 -0.142 0.000 1.097 158 F HN 0.029 nan 8.300 nan 0.000 0.577 159 G N 0.930 109.784 108.800 0.090 0.000 2.141 159 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 159 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 159 G C -0.031 174.896 174.900 0.047 0.000 0.982 159 G CA -0.228 44.900 45.100 0.047 0.000 0.662 159 G HN 0.310 nan 8.290 nan 0.000 0.527 160 L N 1.377 122.635 121.223 0.057 0.000 2.277 160 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 160 L C -0.943 175.917 176.870 -0.016 0.000 1.028 160 L CA -0.772 54.070 54.840 0.004 0.000 0.835 160 L CB 1.173 43.216 42.059 -0.026 0.000 1.215 160 L HN 0.091 nan 8.230 nan 0.000 0.425 161 D N 5.452 125.839 120.400 -0.021 0.000 2.412 161 D HA 0.356 4.996 4.640 -0.000 0.000 0.224 161 D C -0.661 175.616 176.300 -0.038 0.000 1.093 161 D CA -0.074 53.913 54.000 -0.021 0.000 0.850 161 D CB 0.933 41.728 40.800 -0.009 0.000 1.046 161 D HN 0.331 nan 8.370 nan 0.000 0.507 162 L N 4.555 125.748 121.223 -0.049 0.000 2.322 162 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 162 L C -1.740 175.116 176.870 -0.023 0.000 1.036 162 L CA -1.794 53.014 54.840 -0.053 0.000 0.807 162 L CB 1.360 43.368 42.059 -0.085 0.000 1.226 162 L HN 0.245 nan 8.230 nan 0.000 0.433 163 P HA 0.051 nan 4.420 nan 0.000 0.271 163 P C -0.194 177.106 177.300 -0.000 0.000 1.244 163 P CA -0.347 62.750 63.100 -0.005 0.000 0.793 163 P CB 0.617 32.317 31.700 -0.001 0.000 0.984 164 D N -0.712 119.688 120.400 0.001 0.000 2.347 164 D HA -0.079 4.561 4.640 -0.000 0.000 0.215 164 D C 1.388 177.692 176.300 0.006 0.000 0.976 164 D CA 0.932 54.934 54.000 0.003 0.000 0.884 164 D CB -0.108 40.693 40.800 0.001 0.000 0.915 164 D HN 0.362 nan 8.370 nan 0.000 0.526 165 S N -0.416 115.289 115.700 0.008 0.000 2.562 165 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 165 S C 0.864 175.475 174.600 0.018 0.000 0.975 165 S CA -0.271 57.935 58.200 0.011 0.000 0.918 165 S CB 0.183 63.388 63.200 0.010 0.000 0.772 165 S HN -0.125 nan 8.310 nan 0.000 0.531 166 V N 2.772 122.699 119.914 0.022 0.000 2.364 166 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 166 V C 0.205 176.327 176.094 0.046 0.000 1.036 166 V CA -0.809 61.514 62.300 0.038 0.000 0.880 166 V CB 1.109 32.955 31.823 0.039 0.000 0.991 166 V HN 0.466 nan 8.190 nan 0.000 0.460 167 E N 5.047 125.278 120.200 0.051 0.000 2.344 167 E HA 0.280 4.630 4.350 -0.000 0.000 0.270 167 E C -0.905 175.743 176.600 0.080 0.000 1.021 167 E CA -0.313 56.116 56.400 0.047 0.000 0.887 167 E CB 0.729 30.450 29.700 0.034 0.000 0.997 167 E HN 0.603 nan 8.360 nan 0.000 0.429 168 I N 5.325 125.935 120.570 0.066 0.000 2.339 168 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 168 I C 0.008 176.154 176.117 0.048 0.000 0.994 168 I CA -0.592 60.769 61.300 0.102 0.000 1.191 168 I CB 1.255 39.312 38.000 0.096 0.000 1.343 168 I HN 0.398 nan 8.210 nan 0.000 0.458 169 R N 5.615 126.160 120.500 0.075 0.000 2.265 169 R HA 0.534 4.874 4.340 -0.000 0.000 0.328 169 R C -1.072 175.215 176.300 -0.021 0.000 0.969 169 R CA -0.700 55.377 56.100 -0.038 0.000 0.832 169 R CB 1.864 32.178 30.300 0.024 0.000 1.139 169 R HN 0.323 nan 8.270 nan 0.000 0.457 170 V N 3.360 123.178 119.914 -0.160 0.000 2.465 170 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 170 V C -0.682 175.249 176.094 -0.272 0.000 1.045 170 V CA -0.625 61.632 62.300 -0.071 0.000 0.938 170 V CB 0.769 32.546 31.823 -0.076 0.000 0.986 170 V HN 0.659 nan 8.190 nan 0.000 0.467 171 W N 2.655 123.870 121.300 -0.141 0.000 2.318 171 W HA 0.470 5.130 4.660 -0.000 0.000 0.315 171 W C -0.150 176.302 176.519 -0.113 0.000 1.033 171 W CA -0.781 56.394 57.345 -0.283 0.000 1.275 171 W CB 0.862 29.988 29.460 -0.557 0.000 1.250 171 W HN 0.439 nan 8.180 nan 0.000 0.421 172 D N 1.738 122.175 120.400 0.062 0.000 2.317 172 D HA 0.191 4.831 4.640 -0.000 0.000 0.234 172 D C -0.170 176.294 176.300 0.273 0.000 1.112 172 D CA -0.149 53.931 54.000 0.132 0.000 0.840 172 D CB 1.158 41.979 40.800 0.035 0.000 1.078 172 D HN 0.088 nan 8.370 nan 0.000 0.486 173 S N 2.113 118.020 115.700 0.345 0.000 3.900 173 S HA 0.022 4.492 4.470 -0.000 0.000 0.248 173 S C 1.564 176.273 174.600 0.181 0.000 1.310 173 S CA -0.321 58.091 58.200 0.354 0.000 0.915 173 S CB -0.154 63.201 63.200 0.258 0.000 1.588 173 S HN 0.508 nan 8.310 nan 0.000 0.472 174 S N 1.122 116.923 115.700 0.168 0.000 2.470 174 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 174 S C 1.179 175.816 174.600 0.061 0.000 1.006 174 S CA 0.169 58.423 58.200 0.090 0.000 0.934 174 S CB -0.093 63.151 63.200 0.073 0.000 0.778 174 S HN 0.644 nan 8.310 nan 0.000 0.517 175 S N 0.751 116.491 115.700 0.066 0.000 2.753 175 S HA 0.471 4.941 4.470 -0.000 0.000 0.302 175 S C 0.518 175.107 174.600 -0.019 0.000 1.104 175 S CA -0.699 57.513 58.200 0.020 0.000 0.968 175 S CB 0.642 63.855 63.200 0.020 0.000 1.278 175 S HN 0.010 nan 8.310 nan 0.000 0.549 176 E N 0.206 120.385 120.200 -0.035 0.000 2.478 176 E HA 0.139 4.489 4.350 -0.000 0.000 0.198 176 E C 0.135 176.682 176.600 -0.089 0.000 1.046 176 E CA 0.139 56.506 56.400 -0.055 0.000 0.870 176 E CB -0.473 29.221 29.700 -0.009 0.000 0.818 176 E HN 0.415 nan 8.360 nan 0.000 0.527 177 V N 3.235 123.076 119.914 -0.121 0.000 2.572 177 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 177 V C 0.772 176.538 176.094 -0.548 0.000 1.039 177 V CA 0.130 62.277 62.300 -0.255 0.000 1.055 177 V CB 0.700 32.388 31.823 -0.226 0.000 0.969 177 V HN 0.011 nan 8.190 nan 0.000 0.482 178 R N 3.611 123.749 120.500 -0.605 0.000 2.732 178 R HA 0.664 5.004 4.340 -0.000 0.000 0.278 178 R C -1.222 174.554 176.300 -0.872 0.000 0.976 178 R CA -0.490 55.221 56.100 -0.647 0.000 0.963 178 R CB 1.885 31.971 30.300 -0.356 0.000 1.150 178 R HN 0.536 nan 8.270 nan 0.000 0.478 179 F N 0.774 120.668 119.950 -0.093 0.000 2.563 179 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 179 F C 0.376 176.042 175.800 -0.223 0.000 1.076 179 F CA -0.928 56.964 58.000 -0.180 0.000 0.921 179 F CB 1.948 40.816 39.000 -0.221 0.000 1.209 179 F HN 0.127 nan 8.300 nan 0.000 0.462 180 M N 2.546 122.091 119.600 -0.092 0.000 2.464 180 M HA 0.682 5.162 4.480 -0.000 0.000 0.308 180 M C -1.946 174.250 176.300 -0.173 0.000 1.127 180 M CA -0.806 54.404 55.300 -0.150 0.000 0.913 180 M CB 1.995 34.494 32.600 -0.169 0.000 1.689 180 M HN 0.397 nan 8.290 nan 0.000 0.445 181 V N 4.886 124.709 119.914 -0.150 0.000 2.432 181 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 181 V C -0.582 175.444 176.094 -0.113 0.000 1.043 181 V CA -0.744 61.465 62.300 -0.152 0.000 0.925 181 V CB 1.317 33.069 31.823 -0.120 0.000 0.985 181 V HN 0.707 nan 8.190 nan 0.000 0.466 182 L N 9.812 130.978 121.223 -0.096 0.000 2.272 182 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 182 L C -2.035 174.863 176.870 0.048 0.000 1.045 182 L CA -1.784 53.024 54.840 -0.052 0.000 0.842 182 L CB 0.974 43.010 42.059 -0.038 0.000 1.224 182 L HN 0.407 nan 8.230 nan 0.000 0.430 183 P HA 0.075 nan 4.420 nan 0.000 0.274 183 P C -0.960 176.611 177.300 0.451 0.000 1.246 183 P CA -0.356 62.889 63.100 0.241 0.000 0.795 183 P CB 0.761 32.612 31.700 0.253 0.000 1.006 184 Q N 0.215 120.204 119.800 0.315 0.000 2.299 184 Q HA 0.189 4.529 4.340 -0.000 0.000 0.246 184 Q C 0.517 176.502 176.000 -0.025 0.000 0.935 184 Q CA -0.379 55.538 55.803 0.189 0.000 0.887 184 Q CB 0.825 29.607 28.738 0.072 0.000 1.223 184 Q HN 0.333 nan 8.270 nan 0.000 0.439 185 R N 3.102 123.256 120.500 -0.577 0.000 2.351 185 R HA 0.151 4.491 4.340 -0.000 0.000 0.318 185 R C -2.240 173.718 176.300 -0.570 0.000 1.055 185 R CA -1.301 54.025 56.100 -1.290 0.000 0.968 185 R CB 0.170 29.648 30.300 -1.371 0.000 0.974 185 R HN 0.322 nan 8.270 nan 0.000 0.439 186 P HA -0.088 nan 4.420 nan 0.000 0.267 186 P C -0.833 176.362 177.300 -0.175 0.000 1.201 186 P CA 0.173 63.158 63.100 -0.192 0.000 0.775 186 P CB 0.543 32.176 31.700 -0.111 0.000 0.854 187 E N 1.004 121.142 120.200 -0.104 0.000 2.261 187 E HA 0.324 4.674 4.350 -0.000 0.000 0.308 187 E C 0.866 177.429 176.600 -0.061 0.000 1.400 187 E CA 0.132 56.483 56.400 -0.082 0.000 1.542 187 E CB -1.230 28.437 29.700 -0.056 0.000 1.369 187 E HN 0.585 nan 8.360 nan 0.000 0.493 188 G N 0.038 108.797 108.800 -0.068 0.000 3.258 188 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.175 188 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.175 188 G C 0.956 175.831 174.900 -0.042 0.000 1.261 188 G CA 0.325 45.400 45.100 -0.042 0.000 0.881 188 G HN 0.407 nan 8.290 nan 0.000 0.851 189 T N 1.421 115.934 114.554 -0.068 0.000 3.407 189 T HA 0.202 4.552 4.350 -0.000 0.000 0.204 189 T C 0.532 175.207 174.700 -0.042 0.000 0.879 189 T CA 1.794 63.861 62.100 -0.056 0.000 2.438 189 T CB -0.488 68.321 68.868 -0.098 0.000 1.594 189 T HN 0.990 nan 8.240 nan 0.000 0.353 190 E N 0.641 120.811 120.200 -0.050 0.000 6.122 190 E HA -0.151 4.199 4.350 -0.000 0.000 0.406 190 E C 0.592 177.184 176.600 -0.014 0.000 0.703 190 E CA 0.780 57.161 56.400 -0.032 0.000 1.006 190 E CB -1.756 27.923 29.700 -0.035 0.000 0.811 190 E HN 1.532 nan 8.360 nan 0.000 0.341 191 G N 3.014 111.812 108.800 -0.004 0.000 2.284 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 191 G C 0.481 175.388 174.900 0.011 0.000 1.009 191 G CA 0.156 45.258 45.100 0.003 0.000 0.625 191 G HN 0.553 nan 8.290 nan 0.000 0.501 192 M N 2.256 121.865 119.600 0.015 0.000 2.226 192 M HA 0.454 4.934 4.480 -0.000 0.000 0.324 192 M C 1.441 177.763 176.300 0.037 0.000 1.112 192 M CA 0.814 56.130 55.300 0.028 0.000 1.176 192 M CB 0.699 33.322 32.600 0.038 0.000 1.430 192 M HN 0.499 nan 8.290 nan 0.000 0.462 193 T N -2.643 111.934 114.554 0.039 0.000 2.849 193 T HA 0.221 4.571 4.350 -0.000 0.000 0.276 193 T C 0.829 175.561 174.700 0.054 0.000 0.971 193 T CA -0.764 61.359 62.100 0.038 0.000 0.949 193 T CB 1.245 70.128 68.868 0.025 0.000 1.093 193 T HN 0.800 nan 8.240 nan 0.000 0.545 194 E N -0.014 120.212 120.200 0.043 0.000 2.031 194 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 194 E C 1.937 178.558 176.600 0.035 0.000 0.994 194 E CA 1.498 57.923 56.400 0.043 0.000 0.800 194 E CB -0.147 29.557 29.700 0.007 0.000 0.752 194 E HN 0.792 nan 8.360 nan 0.000 0.447 195 E N 0.752 120.964 120.200 0.021 0.000 2.153 195 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 195 E C 1.582 178.200 176.600 0.029 0.000 0.988 195 E CA 1.537 57.947 56.400 0.016 0.000 0.811 195 E CB 0.023 29.729 29.700 0.010 0.000 0.746 195 E HN 0.368 nan 8.360 nan 0.000 0.466 196 E N -0.491 119.733 120.200 0.040 0.000 2.216 196 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 196 E C 2.004 178.650 176.600 0.077 0.000 0.988 196 E CA 0.531 56.960 56.400 0.049 0.000 0.834 196 E CB 0.037 29.763 29.700 0.043 0.000 0.772 196 E HN 0.308 nan 8.360 nan 0.000 0.479 197 L N 0.455 121.742 121.223 0.107 0.000 2.131 197 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 197 L C 2.506 179.461 176.870 0.142 0.000 1.087 197 L CA 0.607 55.562 54.840 0.191 0.000 0.767 197 L CB -0.274 41.967 42.059 0.303 0.000 0.917 197 L HN 0.119 nan 8.230 nan 0.000 0.441 198 A N -0.555 122.299 122.820 0.056 0.000 2.024 198 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 198 A C 2.160 179.747 177.584 0.005 0.000 1.164 198 A CA 1.484 53.515 52.037 -0.011 0.000 0.643 198 A CB -0.393 18.591 19.000 -0.026 0.000 0.806 198 A HN 0.491 nan 8.150 nan 0.000 0.451 199 Q N -0.766 119.056 119.800 0.035 0.000 2.297 199 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 199 Q C 1.892 177.924 176.000 0.053 0.000 0.962 199 Q CA 1.301 57.125 55.803 0.035 0.000 0.879 199 Q CB -0.214 28.546 28.738 0.037 0.000 0.947 199 Q HN 0.994 nan 8.270 nan 0.000 0.462 200 I N -3.553 117.071 120.570 0.090 0.000 3.603 200 I HA 0.116 4.286 4.170 -0.000 0.000 0.297 200 I C 0.355 176.548 176.117 0.127 0.000 1.269 200 I CA -0.147 61.223 61.300 0.116 0.000 1.361 200 I CB 0.415 38.509 38.000 0.157 0.000 1.063 200 I HN -0.275 nan 8.210 nan 0.000 0.448 201 V N 3.967 123.931 119.914 0.082 0.000 2.446 201 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 201 V C 0.932 177.035 176.094 0.014 0.000 1.030 201 V CA 0.238 62.549 62.300 0.018 0.000 1.033 201 V CB 0.236 31.957 31.823 -0.170 0.000 0.993 201 V HN 0.562 nan 8.190 nan 0.000 0.477 202 T N 2.740 117.324 114.554 0.049 0.000 2.918 202 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 202 T C 1.121 175.847 174.700 0.043 0.000 1.001 202 T CA -0.590 61.541 62.100 0.052 0.000 1.041 202 T CB 1.393 70.310 68.868 0.082 0.000 1.028 202 T HN 0.588 nan 8.240 nan 0.000 0.511 203 R N 0.523 121.055 120.500 0.054 0.000 2.083 203 R HA -0.141 4.198 4.340 -0.000 0.000 0.237 203 R C 1.185 177.549 176.300 0.107 0.000 1.137 203 R CA 2.111 58.249 56.100 0.063 0.000 0.951 203 R CB -0.615 29.730 30.300 0.075 0.000 0.851 203 R HN 0.735 nan 8.270 nan 0.000 0.434 204 D N 0.040 120.531 120.400 0.152 0.000 2.178 204 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 204 D C 1.936 178.321 176.300 0.141 0.000 0.980 204 D CA 1.683 55.802 54.000 0.199 0.000 0.842 204 D CB -0.154 40.782 40.800 0.227 0.000 0.948 204 D HN 0.374 nan 8.370 nan 0.000 0.472 205 S N -0.320 115.446 115.700 0.110 0.000 2.423 205 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 205 S C 1.803 176.439 174.600 0.061 0.000 1.014 205 S CA 0.513 58.775 58.200 0.103 0.000 0.965 205 S CB -0.288 62.980 63.200 0.113 0.000 0.785 205 S HN 0.195 nan 8.310 nan 0.000 0.495 206 M N 0.320 119.936 119.600 0.026 0.000 2.561 206 M HA 0.375 4.855 4.480 -0.000 0.000 0.238 206 M C 1.063 177.355 176.300 -0.013 0.000 1.131 206 M CA 0.474 55.757 55.300 -0.030 0.000 1.046 206 M CB -0.121 32.431 32.600 -0.080 0.000 1.532 206 M HN 0.335 nan 8.290 nan 0.000 0.497 207 I N -1.197 119.412 120.570 0.065 0.000 3.939 207 I HA 0.203 4.373 4.170 -0.000 0.000 0.313 207 I C 1.403 177.605 176.117 0.142 0.000 1.274 207 I CA 0.424 61.803 61.300 0.133 0.000 1.301 207 I CB 0.501 38.653 38.000 0.253 0.000 1.105 207 I HN 0.460 nan 8.210 nan 0.000 0.427 208 G N 1.469 110.330 108.800 0.101 0.000 2.163 208 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 208 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 208 G C 0.824 175.847 174.900 0.206 0.000 0.991 208 G CA 0.312 45.473 45.100 0.102 0.000 0.653 208 G HN 0.280 nan 8.290 nan 0.000 0.518 209 V N -2.888 117.062 119.914 0.060 0.000 3.649 209 V HA 0.793 4.913 4.120 -0.000 0.000 0.275 209 V C 0.807 176.867 176.094 -0.056 0.000 1.281 209 V CA 0.987 63.165 62.300 -0.204 0.000 1.143 209 V CB -0.093 31.256 31.823 -0.789 0.000 0.892 209 V HN 2.033 nan 8.190 nan 0.000 0.441 210 A N -0.220 122.654 122.820 0.089 0.000 2.601 210 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 210 A C -1.036 176.637 177.584 0.148 0.000 1.075 210 A CA -0.961 51.141 52.037 0.109 0.000 0.671 210 A CB 1.472 20.542 19.000 0.116 0.000 1.277 210 A HN 0.249 nan 8.150 nan 0.000 0.417 211 K N 0.513 120.989 120.400 0.127 0.000 2.203 211 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 211 K C -0.815 175.866 176.600 0.135 0.000 0.944 211 K CA -0.844 55.530 56.287 0.146 0.000 0.829 211 K CB 2.254 34.824 32.500 0.116 0.000 1.125 211 K HN 0.439 nan 8.250 nan 0.000 0.430 212 V N 3.166 123.184 119.914 0.173 0.000 2.493 212 V HA -0.043 4.077 4.120 -0.000 0.000 0.292 212 V C 0.307 176.470 176.094 0.116 0.000 1.016 212 V CA 0.097 62.505 62.300 0.180 0.000 1.097 212 V CB 0.522 32.536 31.823 0.318 0.000 0.947 212 V HN 0.643 nan 8.190 nan 0.000 0.479 213 Q N 7.578 127.433 119.800 0.091 0.000 2.293 213 Q HA 0.320 4.660 4.340 -0.000 0.000 0.251 213 Q C -2.187 173.840 176.000 0.045 0.000 0.930 213 Q CA -1.633 54.205 55.803 0.058 0.000 0.893 213 Q CB 0.926 29.695 28.738 0.051 0.000 1.215 213 Q HN 0.523 nan 8.270 nan 0.000 0.425 214 P HA 0.079 nan 4.420 nan 0.000 0.271 214 P C -2.293 175.016 177.300 0.014 0.000 1.226 214 P CA -1.189 61.914 63.100 0.004 0.000 0.765 214 P CB 0.770 32.465 31.700 -0.008 0.000 0.835 215 P HA -0.069 nan 4.420 nan 0.000 0.239 215 P C 1.532 178.839 177.300 0.012 0.000 1.184 215 P CA 0.744 63.856 63.100 0.021 0.000 0.760 215 P CB -0.013 31.702 31.700 0.026 0.000 0.884 216 K N 0.282 120.685 120.400 0.005 0.000 1.988 216 K HA -0.128 4.192 4.320 -0.000 0.000 0.221 216 K C 0.815 177.419 176.600 0.006 0.000 1.053 216 K CA 1.436 57.724 56.287 0.002 0.000 0.959 216 K CB -0.797 31.702 32.500 -0.002 0.000 0.728 216 K HN -0.094 nan 8.250 nan 0.000 0.447 217 V N 0.000 119.919 119.914 0.008 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.305 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556