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 2r4s_1_A DATA FIRST_RESID 37 DATA SEQUENCE GIVMSLIVLA IVFGNVLVIT AIAXFERLQT VTNYFITSLA CADLVMGLAV DATA SEQUENCE VPFGXXXXXX XXXXXXXXXX XFWTSIDVLC VTASIETLCV IAVDRYFAIT DATA SEQUENCE SPFKYQSLLT KNKARVIILM VWIVSGLTXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSSIV SFYVPLVIMV FVYSRVFQEA KRQLQKIDKS DATA SEQUENCE EGRFHVXXXX XXXXXXXXXX XXXXXXXFCL KEHKALKTLG IIMGTFTLCW DATA SEQUENCE LPFFIXXXXX XXXXXXXXXX XXXXLNWIGY VNSGFNPLIY CRSPDFRIAF DATA SEQUENCE QELLCLRRSS LK 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 174.905 174.900 0.009 0.000 0.946 37 G CA 0.000 45.107 45.100 0.011 0.000 0.502 38 I N 1.197 121.771 120.570 0.006 0.000 3.010 38 I HA 0.223 4.393 4.170 -0.000 0.000 0.271 38 I C 2.308 178.426 176.117 0.002 0.000 1.293 38 I CA 1.755 63.057 61.300 0.003 0.000 1.452 38 I CB -0.593 37.408 38.000 0.002 0.000 1.082 38 I HN 0.292 nan 8.210 nan 0.000 0.484 39 V N 0.877 120.793 119.914 0.003 0.000 2.825 39 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 39 V C 2.726 178.823 176.094 0.004 0.000 1.068 39 V CA 2.144 64.445 62.300 0.003 0.000 1.088 39 V CB -0.401 31.424 31.823 0.002 0.000 0.733 39 V HN 0.370 nan 8.190 nan 0.000 0.468 40 M N -1.081 118.523 119.600 0.008 0.000 2.618 40 M HA 0.122 4.602 4.480 -0.000 0.000 0.240 40 M C 2.137 178.443 176.300 0.011 0.000 1.123 40 M CA 1.646 56.953 55.300 0.012 0.000 1.060 40 M CB -1.339 31.272 32.600 0.019 0.000 1.535 40 M HN 0.516 nan 8.290 nan 0.000 0.507 41 S N 1.049 116.751 115.700 0.005 0.000 2.442 41 S HA 0.042 4.512 4.470 -0.000 0.000 0.236 41 S C 2.105 176.702 174.600 -0.005 0.000 1.007 41 S CA 1.653 59.852 58.200 -0.002 0.000 0.965 41 S CB -0.925 62.272 63.200 -0.005 0.000 0.773 41 S HN 1.136 nan 8.310 nan 0.000 0.504 42 L N 0.272 121.493 121.223 -0.002 0.000 2.610 42 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 42 L C 1.767 178.636 176.870 -0.001 0.000 1.149 42 L CA 0.918 55.756 54.840 -0.004 0.000 0.872 42 L CB -1.211 40.846 42.059 -0.003 0.000 0.992 42 L HN 0.430 nan 8.230 nan 0.000 0.447 43 I N -1.358 119.215 120.570 0.005 0.000 3.728 43 I HA -0.054 4.116 4.170 -0.000 0.000 0.307 43 I C 2.051 178.172 176.117 0.007 0.000 1.276 43 I CA 0.422 61.730 61.300 0.013 0.000 1.285 43 I CB 0.413 38.430 38.000 0.028 0.000 1.038 43 I HN 0.276 nan 8.210 nan 0.000 0.445 44 V N 0.797 120.707 119.914 -0.007 0.000 2.575 44 V HA -0.108 4.012 4.120 -0.000 0.000 0.242 44 V C 2.771 178.852 176.094 -0.022 0.000 1.045 44 V CA 1.360 63.647 62.300 -0.022 0.000 1.065 44 V CB -0.498 31.303 31.823 -0.036 0.000 0.717 44 V HN 0.415 nan 8.190 nan 0.000 0.467 45 L N -0.064 121.147 121.223 -0.020 0.000 2.353 45 L HA 0.177 4.517 4.340 -0.000 0.000 0.220 45 L C 2.495 179.356 176.870 -0.015 0.000 1.133 45 L CA 2.424 57.252 54.840 -0.020 0.000 0.798 45 L CB -1.832 40.215 42.059 -0.019 0.000 0.922 45 L HN 0.429 nan 8.230 nan 0.000 0.445 46 A N -0.506 122.309 122.820 -0.008 0.000 2.016 46 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 46 A C 2.167 179.755 177.584 0.006 0.000 1.162 46 A CA 1.572 53.608 52.037 -0.002 0.000 0.662 46 A CB -0.596 18.409 19.000 0.007 0.000 0.812 46 A HN 1.440 nan 8.150 nan 0.000 0.450 47 I N -0.964 119.608 120.570 0.003 0.000 3.855 47 I HA 0.471 4.641 4.170 -0.000 0.000 0.327 47 I C 1.197 177.310 176.117 -0.005 0.000 1.359 47 I CA 0.738 62.041 61.300 0.006 0.000 1.142 47 I CB -0.559 37.441 38.000 -0.001 0.000 1.041 47 I HN 0.115 nan 8.210 nan 0.000 0.403 48 V N -1.572 118.337 119.914 -0.009 0.000 3.411 48 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 48 V C 1.775 177.864 176.094 -0.008 0.000 1.543 48 V CA 1.053 63.345 62.300 -0.013 0.000 1.028 48 V CB -0.622 31.187 31.823 -0.023 0.000 0.840 48 V HN 0.652 nan 8.190 nan 0.000 0.435 49 F N 0.516 120.462 119.950 -0.007 0.000 2.534 49 F HA 0.548 5.074 4.527 -0.000 0.000 0.274 49 F C 2.262 178.060 175.800 -0.004 0.000 0.917 49 F CA 0.912 58.904 58.000 -0.012 0.000 1.145 49 F CB -1.019 37.965 39.000 -0.026 0.000 1.145 49 F HN 0.173 nan 8.300 nan 0.000 0.746 50 G N 0.216 109.013 108.800 -0.005 0.000 2.499 50 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.221 50 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.221 50 G C 1.100 176.041 174.900 0.069 0.000 1.109 50 G CA 1.184 46.294 45.100 0.018 0.000 0.749 50 G HN 0.530 nan 8.290 nan 0.000 0.568 51 N N -0.237 118.492 118.700 0.048 0.000 2.353 51 N HA 0.036 4.776 4.740 -0.000 0.000 0.185 51 N C 1.835 177.373 175.510 0.045 0.000 1.098 51 N CA 0.337 53.416 53.050 0.049 0.000 0.872 51 N CB 0.793 39.296 38.487 0.028 0.000 0.970 51 N HN 0.261 nan 8.380 nan 0.000 0.467 52 V N 0.808 120.747 119.914 0.043 0.000 2.795 52 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 52 V C 2.729 178.865 176.094 0.070 0.000 1.069 52 V CA 0.839 63.163 62.300 0.040 0.000 1.089 52 V CB -0.706 31.129 31.823 0.021 0.000 0.756 52 V HN 0.213 nan 8.190 nan 0.000 0.471 53 L N -0.561 120.713 121.223 0.085 0.000 2.353 53 L HA 0.005 4.345 4.340 -0.000 0.000 0.220 53 L C 2.391 179.406 176.870 0.242 0.000 1.133 53 L CA 2.218 57.140 54.840 0.138 0.000 0.798 53 L CB -1.363 40.737 42.059 0.068 0.000 0.922 53 L HN 0.280 nan 8.230 nan 0.000 0.445 54 V N -0.028 120.009 119.914 0.205 0.000 2.426 54 V HA -0.151 3.969 4.120 -0.000 0.000 0.242 54 V C 2.596 178.750 176.094 0.100 0.000 1.036 54 V CA 1.494 63.898 62.300 0.174 0.000 1.044 54 V CB -0.039 31.865 31.823 0.135 0.000 0.688 54 V HN 0.806 nan 8.190 nan 0.000 0.462 55 I N -0.984 119.626 120.570 0.067 0.000 2.264 55 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 55 I C 2.412 178.552 176.117 0.039 0.000 1.111 55 I CA 2.402 63.719 61.300 0.028 0.000 1.382 55 I CB -0.944 37.061 38.000 0.008 0.000 1.060 55 I HN 0.344 nan 8.210 nan 0.000 0.418 56 T N 0.660 115.255 114.554 0.069 0.000 2.851 56 T HA 0.091 4.441 4.350 -0.000 0.000 0.262 56 T C 2.056 176.835 174.700 0.131 0.000 1.043 56 T CA 1.345 63.485 62.100 0.068 0.000 1.140 56 T CB -0.266 68.646 68.868 0.072 0.000 0.872 56 T HN 0.543 nan 8.240 nan 0.000 0.446 57 A N 1.969 124.920 122.820 0.219 0.000 1.917 57 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 57 A C 2.337 180.098 177.584 0.295 0.000 1.182 57 A CA 1.769 54.011 52.037 0.342 0.000 0.633 57 A CB -0.766 18.357 19.000 0.205 0.000 0.819 57 A HN 0.609 nan 8.150 nan 0.000 0.448 58 I N -0.901 119.756 120.570 0.145 0.000 2.260 58 I HA 0.165 4.335 4.170 -0.000 0.000 0.237 58 I C 1.623 177.788 176.117 0.080 0.000 1.075 58 I CA 1.267 62.630 61.300 0.105 0.000 1.376 58 I CB -1.317 36.707 38.000 0.040 0.000 1.107 58 I HN 0.333 nan 8.210 nan 0.000 0.420 62 E N 1.295 121.601 120.200 0.177 0.000 2.068 62 E HA -0.278 4.072 4.350 -0.000 0.000 0.207 62 E C 2.078 178.737 176.600 0.098 0.000 1.032 62 E CA 2.559 59.023 56.400 0.107 0.000 0.839 62 E CB 0.017 29.765 29.700 0.079 0.000 0.758 62 E HN 0.496 nan 8.360 nan 0.000 0.457 63 R N -0.113 120.446 120.500 0.099 0.000 2.159 63 R HA 0.016 4.356 4.340 -0.000 0.000 0.237 63 R C 1.977 178.302 176.300 0.043 0.000 1.131 63 R CA 1.145 57.276 56.100 0.051 0.000 0.982 63 R CB -0.415 29.899 30.300 0.024 0.000 0.868 63 R HN 0.350 nan 8.270 nan 0.000 0.453 64 L N 0.563 121.832 121.223 0.077 0.000 2.599 64 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 64 L C 0.092 177.013 176.870 0.085 0.000 1.141 64 L CA 0.276 55.151 54.840 0.059 0.000 0.877 64 L CB -0.101 42.004 42.059 0.076 0.000 1.009 64 L HN 0.187 nan 8.230 nan 0.000 0.447 65 Q N 1.136 120.993 119.800 0.095 0.000 2.441 65 Q HA 0.241 4.581 4.340 -0.000 0.000 0.234 65 Q C -0.158 175.871 176.000 0.048 0.000 1.078 65 Q CA -0.126 55.753 55.803 0.126 0.000 0.907 65 Q CB 0.919 29.730 28.738 0.122 0.000 1.269 65 Q HN 0.197 nan 8.270 nan 0.000 0.502 66 T N -3.006 111.577 114.554 0.050 0.000 2.821 66 T HA 0.245 4.595 4.350 -0.000 0.000 0.306 66 T C 0.792 175.415 174.700 -0.129 0.000 1.313 66 T CA -0.800 61.261 62.100 -0.066 0.000 1.012 66 T CB 0.825 69.669 68.868 -0.040 0.000 1.298 66 T HN 0.098 nan 8.240 nan 0.000 0.502 67 V N 1.211 120.970 119.914 -0.260 0.000 2.324 67 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 67 V C 2.862 178.622 176.094 -0.557 0.000 1.060 67 V CA 2.844 64.875 62.300 -0.448 0.000 1.042 67 V CB -1.238 30.329 31.823 -0.425 0.000 0.650 67 V HN 1.118 nan 8.190 nan 0.000 0.450 68 T N 0.270 114.644 114.554 -0.301 0.000 2.674 68 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 68 T C 1.462 176.101 174.700 -0.102 0.000 1.039 68 T CA 1.517 63.492 62.100 -0.209 0.000 1.150 68 T CB -0.354 68.477 68.868 -0.062 0.000 0.864 68 T HN 0.455 nan 8.240 nan 0.000 0.427 69 N N 0.302 118.985 118.700 -0.027 0.000 2.421 69 N HA 0.050 4.790 4.740 -0.000 0.000 0.201 69 N C 0.377 175.954 175.510 0.113 0.000 1.198 69 N CA 0.234 53.303 53.050 0.032 0.000 0.838 69 N CB 0.074 38.576 38.487 0.026 0.000 1.011 69 N HN 0.422 nan 8.380 nan 0.000 0.463 70 Y N -1.024 119.233 120.300 -0.073 0.000 2.498 70 Y HA 0.270 4.820 4.550 0.000 0.000 0.259 70 Y C 1.466 177.541 175.900 0.292 0.000 1.086 70 Y CA 0.130 58.255 58.100 0.041 0.000 1.287 70 Y CB 0.233 38.673 38.460 -0.032 0.000 1.146 70 Y HN -0.014 nan 8.280 nan 0.000 0.523 71 F N -2.127 117.873 119.950 0.083 0.000 2.656 71 F HA 0.043 4.570 4.527 -0.000 0.000 0.291 71 F C 1.914 177.686 175.800 -0.047 0.000 1.122 71 F CA 0.148 58.149 58.000 0.001 0.000 1.427 71 F CB 0.291 39.288 39.000 -0.004 0.000 1.125 71 F HN -0.060 nan 8.300 nan 0.000 0.583 72 I N 1.002 121.659 120.570 0.144 0.000 2.617 72 I HA -0.139 4.031 4.170 -0.000 0.000 0.256 72 I C 2.502 178.629 176.117 0.016 0.000 1.167 72 I CA 1.630 62.956 61.300 0.043 0.000 1.469 72 I CB -0.257 37.752 38.000 0.014 0.000 1.098 72 I HN 0.124 nan 8.210 nan 0.000 0.436 73 T N -1.710 112.855 114.554 0.019 0.000 3.088 73 T HA -0.069 4.281 4.350 -0.000 0.000 0.259 73 T C 1.910 176.584 174.700 -0.043 0.000 1.122 73 T CA 1.163 63.248 62.100 -0.025 0.000 1.095 73 T CB -0.352 68.472 68.868 -0.073 0.000 0.930 73 T HN 0.286 nan 8.240 nan 0.000 0.508 74 S N 0.367 116.056 115.700 -0.019 0.000 2.377 74 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 74 S C 1.669 176.230 174.600 -0.065 0.000 1.030 74 S CA 0.432 58.604 58.200 -0.048 0.000 0.970 74 S CB -0.246 62.929 63.200 -0.042 0.000 0.830 74 S HN 0.334 nan 8.310 nan 0.000 0.473 75 L N 1.823 123.005 121.223 -0.068 0.000 2.700 75 L HA 0.279 4.619 4.340 -0.000 0.000 0.240 75 L C 2.105 178.943 176.870 -0.054 0.000 1.162 75 L CA 0.848 55.630 54.840 -0.096 0.000 0.874 75 L CB -1.073 40.905 42.059 -0.135 0.000 1.001 75 L HN 0.429 nan 8.230 nan 0.000 0.447 76 A N -1.995 120.804 122.820 -0.036 0.000 1.956 76 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 76 A C 2.163 179.735 177.584 -0.020 0.000 1.188 76 A CA 0.895 52.924 52.037 -0.015 0.000 0.675 76 A CB -0.676 18.320 19.000 -0.006 0.000 0.845 76 A HN 0.469 nan 8.150 nan 0.000 0.455 77 C N -0.449 118.830 119.300 -0.034 0.000 2.481 77 C HA 0.384 4.844 4.460 -0.000 0.000 0.275 77 C C 2.207 177.174 174.990 -0.037 0.000 1.419 77 C CA 0.299 59.296 59.018 -0.034 0.000 1.773 77 C CB -1.035 26.679 27.740 -0.042 0.000 1.862 77 C HN 0.618 nan 8.230 nan 0.000 0.530 78 A N -0.482 122.311 122.820 -0.046 0.000 2.684 78 A HA 0.319 4.639 4.320 -0.000 0.000 0.288 78 A C 0.800 178.371 177.584 -0.023 0.000 1.337 78 A CA 0.467 52.474 52.037 -0.049 0.000 0.946 78 A CB -0.290 18.660 19.000 -0.084 0.000 1.093 78 A HN 0.498 nan 8.150 nan 0.000 0.543 79 D N -2.078 118.316 120.400 -0.010 0.000 1.979 79 D HA 0.020 4.660 4.640 -0.000 0.000 0.399 79 D C 1.353 177.652 176.300 -0.000 0.000 1.016 79 D CA 0.213 54.221 54.000 0.014 0.000 0.928 79 D CB -0.047 40.770 40.800 0.028 0.000 1.739 79 D HN 0.203 nan 8.370 nan 0.000 0.537 80 L N 0.381 121.599 121.223 -0.008 0.000 2.102 80 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 80 L C 1.556 178.414 176.870 -0.021 0.000 1.076 80 L CA 0.843 55.675 54.840 -0.013 0.000 0.761 80 L CB 0.016 42.070 42.059 -0.009 0.000 0.921 80 L HN -0.086 nan 8.230 nan 0.000 0.444 81 V N 0.178 120.080 119.914 -0.020 0.000 2.515 81 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 81 V C 2.169 178.248 176.094 -0.025 0.000 1.058 81 V CA 1.877 64.166 62.300 -0.019 0.000 1.064 81 V CB -0.432 31.379 31.823 -0.020 0.000 0.675 81 V HN 0.508 nan 8.190 nan 0.000 0.461 82 M N 0.279 119.861 119.600 -0.031 0.000 2.729 82 M HA 0.235 4.715 4.480 -0.000 0.000 0.229 82 M C 1.029 177.281 176.300 -0.080 0.000 1.280 82 M CA 0.506 55.779 55.300 -0.046 0.000 1.012 82 M CB -0.102 32.483 32.600 -0.025 0.000 1.603 82 M HN 0.355 nan 8.290 nan 0.000 0.452 83 G N -0.589 108.171 108.800 -0.068 0.000 2.529 83 G HA2 0.190 4.150 3.960 -0.000 0.000 0.174 83 G HA3 0.190 4.150 3.960 -0.000 0.000 0.174 83 G C 0.562 175.411 174.900 -0.085 0.000 1.373 83 G CA -0.161 44.889 45.100 -0.083 0.000 0.820 83 G HN 0.417 nan 8.290 nan 0.000 0.962 84 L N 0.676 121.857 121.223 -0.071 0.000 3.014 84 L HA 0.565 4.905 4.340 -0.000 0.000 0.263 84 L C 1.497 178.315 176.870 -0.087 0.000 1.207 84 L CA 0.579 55.367 54.840 -0.087 0.000 1.017 84 L CB 1.120 43.146 42.059 -0.055 0.000 1.360 84 L HN 0.283 nan 8.230 nan 0.000 0.560 85 A N -1.683 121.106 122.820 -0.052 0.000 2.414 85 A HA 0.255 4.575 4.320 -0.000 0.000 0.165 85 A C 1.176 178.844 177.584 0.140 0.000 1.718 85 A CA 0.242 52.315 52.037 0.058 0.000 1.268 85 A CB 0.542 19.595 19.000 0.087 0.000 1.547 85 A HN -0.007 nan 8.150 nan 0.000 0.462 86 V N -0.765 119.165 119.914 0.026 0.000 2.996 86 V HA 0.017 4.137 4.120 -0.000 0.000 0.235 86 V C 2.245 178.317 176.094 -0.035 0.000 1.205 86 V CA 1.366 63.682 62.300 0.026 0.000 1.225 86 V CB 0.234 32.032 31.823 -0.043 0.000 0.995 86 V HN 0.187 nan 8.190 nan 0.000 0.484 87 V N 2.090 121.930 119.914 -0.123 0.000 2.358 87 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 87 V C 0.307 176.347 176.094 -0.090 0.000 1.047 87 V CA 2.404 64.618 62.300 -0.144 0.000 1.035 87 V CB -1.836 29.890 31.823 -0.160 0.000 0.658 87 V HN 0.506 nan 8.190 nan 0.000 0.452 88 P HA -0.163 nan 4.420 nan 0.000 0.212 88 P C 1.547 178.754 177.300 -0.155 0.000 1.180 88 P CA 1.661 64.627 63.100 -0.223 0.000 0.906 88 P CB -0.273 31.172 31.700 -0.426 0.000 0.782 89 F N 0.172 120.125 119.950 0.006 0.000 2.583 89 F HA 0.105 4.632 4.527 -0.000 0.000 0.297 89 F C 1.903 177.716 175.800 0.022 0.000 1.131 89 F CA 0.811 58.822 58.000 0.018 0.000 1.467 89 F CB -1.088 37.929 39.000 0.028 0.000 1.097 89 F HN 0.023 nan 8.300 nan 0.000 0.586 109 W N 0.129 121.459 121.300 0.049 0.000 2.770 109 W HA 0.243 4.903 4.660 -0.000 0.000 0.256 109 W C 1.584 178.109 176.519 0.010 0.000 1.291 109 W CA 1.587 58.942 57.345 0.016 0.000 1.396 109 W CB -1.040 28.430 29.460 0.018 0.000 1.114 109 W HN -0.030 nan 8.180 nan 0.000 0.637 110 T N -0.933 113.626 114.554 0.008 0.000 3.054 110 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 110 T C 1.811 176.504 174.700 -0.013 0.000 1.035 110 T CA 0.991 63.103 62.100 0.020 0.000 0.941 110 T CB 0.057 68.949 68.868 0.040 0.000 1.026 110 T HN 0.293 nan 8.240 nan 0.000 0.533 111 S N 1.460 117.112 115.700 -0.080 0.000 2.356 111 S HA 0.066 4.536 4.470 -0.000 0.000 0.219 111 S C 2.442 176.944 174.600 -0.163 0.000 1.036 111 S CA 1.046 59.168 58.200 -0.130 0.000 0.965 111 S CB -0.435 62.624 63.200 -0.235 0.000 0.864 111 S HN 0.635 nan 8.310 nan 0.000 0.471 112 I N 1.714 122.141 120.570 -0.238 0.000 3.291 112 I HA 0.081 4.251 4.170 -0.000 0.000 0.279 112 I C 1.951 178.024 176.117 -0.074 0.000 1.294 112 I CA 1.326 62.516 61.300 -0.183 0.000 1.428 112 I CB -0.997 36.867 38.000 -0.226 0.000 1.070 112 I HN 0.275 nan 8.210 nan 0.000 0.478 113 D N 0.014 120.394 120.400 -0.033 0.000 2.289 113 D HA -0.057 4.583 4.640 -0.000 0.000 0.207 113 D C 1.875 178.207 176.300 0.053 0.000 0.966 113 D CA 1.578 55.598 54.000 0.033 0.000 0.868 113 D CB 0.548 41.391 40.800 0.071 0.000 0.943 113 D HN 0.350 nan 8.370 nan 0.000 0.514 114 V N 0.854 120.786 119.914 0.029 0.000 2.672 114 V HA -0.063 4.057 4.120 -0.000 0.000 0.242 114 V C 2.408 178.511 176.094 0.015 0.000 1.059 114 V CA 0.515 62.843 62.300 0.047 0.000 1.081 114 V CB -0.224 31.629 31.823 0.050 0.000 0.752 114 V HN 0.143 nan 8.190 nan 0.000 0.472 115 L N -0.163 121.049 121.223 -0.019 0.000 2.447 115 L HA -0.137 4.203 4.340 -0.000 0.000 0.225 115 L C 1.957 178.802 176.870 -0.042 0.000 1.148 115 L CA 1.852 56.670 54.840 -0.036 0.000 0.808 115 L CB -0.717 41.304 42.059 -0.063 0.000 0.928 115 L HN 0.355 nan 8.230 nan 0.000 0.448 116 C N -2.663 116.617 119.300 -0.035 0.000 2.541 116 C HA 0.099 4.559 4.460 -0.000 0.000 0.284 116 C C 2.393 177.348 174.990 -0.058 0.000 1.341 116 C CA 0.374 59.367 59.018 -0.042 0.000 1.732 116 C CB -0.202 27.524 27.740 -0.024 0.000 2.126 116 C HN 0.366 nan 8.230 nan 0.000 0.505 117 V N 1.770 121.647 119.914 -0.061 0.000 3.461 117 V HA -0.051 4.069 4.120 -0.000 0.000 0.267 117 V C 2.229 178.289 176.094 -0.058 0.000 1.186 117 V CA 2.062 64.267 62.300 -0.159 0.000 1.154 117 V CB -1.147 30.461 31.823 -0.359 0.000 0.802 117 V HN 0.804 nan 8.190 nan 0.000 0.474 118 T N -2.849 111.702 114.554 -0.005 0.000 3.060 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.249 118 T C 1.500 176.184 174.700 -0.027 0.000 1.079 118 T CA 0.799 62.913 62.100 0.023 0.000 1.013 118 T CB 0.439 69.338 68.868 0.051 0.000 0.975 118 T HN 0.368 nan 8.240 nan 0.000 0.518 119 A N 0.805 123.588 122.820 -0.062 0.000 2.197 119 A HA 0.465 4.785 4.320 -0.000 0.000 0.210 119 A C 2.343 179.840 177.584 -0.146 0.000 1.180 119 A CA 0.389 52.368 52.037 -0.097 0.000 0.846 119 A CB -0.219 18.724 19.000 -0.095 0.000 0.884 119 A HN 0.421 nan 8.150 nan 0.000 0.487 120 S N 0.061 115.661 115.700 -0.166 0.000 2.325 120 S HA -0.009 4.461 4.470 -0.000 0.000 0.213 120 S C 1.650 176.066 174.600 -0.306 0.000 1.031 120 S CA 0.915 58.917 58.200 -0.329 0.000 0.984 120 S CB -0.336 62.575 63.200 -0.481 0.000 0.939 120 S HN 0.438 nan 8.310 nan 0.000 0.438 121 I N 2.465 122.993 120.570 -0.069 0.000 3.164 121 I HA -0.125 4.045 4.170 -0.000 0.000 0.278 121 I C 2.219 178.287 176.117 -0.081 0.000 1.320 121 I CA 1.317 62.628 61.300 0.018 0.000 1.422 121 I CB -1.341 36.716 38.000 0.095 0.000 1.066 121 I HN 0.441 nan 8.210 nan 0.000 0.503 122 E N -0.199 119.938 120.200 -0.105 0.000 2.127 122 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 122 E C 2.039 178.553 176.600 -0.143 0.000 0.964 122 E CA 1.156 57.490 56.400 -0.109 0.000 0.832 122 E CB -0.967 28.674 29.700 -0.099 0.000 0.790 122 E HN 0.459 nan 8.360 nan 0.000 0.465 123 T N 1.366 115.813 114.554 -0.179 0.000 2.821 123 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 123 T C 1.914 176.527 174.700 -0.144 0.000 1.046 123 T CA 0.900 62.877 62.100 -0.205 0.000 1.139 123 T CB -0.156 68.581 68.868 -0.218 0.000 0.871 123 T HN 0.196 nan 8.240 nan 0.000 0.454 124 L N 0.778 121.906 121.223 -0.160 0.000 2.191 124 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 124 L C 2.759 179.583 176.870 -0.077 0.000 1.103 124 L CA 1.169 55.933 54.840 -0.126 0.000 0.769 124 L CB -1.081 40.896 42.059 -0.137 0.000 0.908 124 L HN 0.470 nan 8.230 nan 0.000 0.438 125 C N -1.038 118.214 119.300 -0.080 0.000 2.467 125 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 125 C C 2.759 177.719 174.990 -0.051 0.000 1.347 125 C CA 0.154 59.137 59.018 -0.058 0.000 1.748 125 C CB -0.428 27.270 27.740 -0.071 0.000 1.977 125 C HN 0.287 nan 8.230 nan 0.000 0.501 126 V N 1.586 121.458 119.914 -0.072 0.000 2.216 126 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 126 V C 2.275 178.409 176.094 0.068 0.000 1.044 126 V CA 2.535 64.804 62.300 -0.053 0.000 0.995 126 V CB -0.732 30.980 31.823 -0.185 0.000 0.633 126 V HN 0.441 nan 8.190 nan 0.000 0.446 127 I N 1.080 121.740 120.570 0.149 0.000 2.118 127 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 127 I C 2.634 178.790 176.117 0.066 0.000 1.070 127 I CA 2.018 63.413 61.300 0.158 0.000 1.327 127 I CB -1.104 36.964 38.000 0.115 0.000 1.034 127 I HN 0.252 nan 8.210 nan 0.000 0.405 128 A N -0.213 122.618 122.820 0.018 0.000 1.997 128 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 128 A C 2.457 180.120 177.584 0.131 0.000 1.172 128 A CA 2.441 54.505 52.037 0.045 0.000 0.645 128 A CB -1.056 17.970 19.000 0.042 0.000 0.813 128 A HN 0.308 nan 8.150 nan 0.000 0.454 129 V N -0.083 119.880 119.914 0.082 0.000 2.426 129 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 129 V C 2.356 178.525 176.094 0.125 0.000 1.036 129 V CA 1.654 64.006 62.300 0.086 0.000 1.044 129 V CB -0.523 31.256 31.823 -0.074 0.000 0.688 129 V HN 0.733 nan 8.190 nan 0.000 0.462 130 D N 0.620 121.048 120.400 0.045 0.000 2.087 130 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 130 D C 2.254 178.608 176.300 0.089 0.000 0.993 130 D CA 1.443 55.466 54.000 0.039 0.000 0.828 130 D CB -0.026 40.819 40.800 0.073 0.000 0.968 130 D HN 0.140 nan 8.370 nan 0.000 0.448 131 R N -0.254 120.286 120.500 0.067 0.000 2.117 131 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 131 R C 2.342 178.664 176.300 0.037 0.000 1.143 131 R CA 0.949 57.054 56.100 0.008 0.000 0.968 131 R CB -1.475 28.866 30.300 0.069 0.000 0.863 131 R HN 0.504 nan 8.270 nan 0.000 0.444 132 Y N 0.511 120.860 120.300 0.082 0.000 2.070 132 Y HA -0.240 4.309 4.550 -0.000 0.000 0.279 132 Y C 2.048 178.027 175.900 0.132 0.000 1.134 132 Y CA 1.581 59.755 58.100 0.123 0.000 1.113 132 Y CB -0.663 37.931 38.460 0.222 0.000 0.981 132 Y HN -0.135 nan 8.280 nan 0.000 0.487 133 F N 0.357 120.387 119.950 0.134 0.000 2.271 133 F HA -0.268 4.259 4.527 -0.000 0.000 0.302 133 F C 2.454 178.170 175.800 -0.140 0.000 1.063 133 F CA 1.100 59.108 58.000 0.013 0.000 1.362 133 F CB -1.196 37.854 39.000 0.083 0.000 1.060 133 F HN 0.246 nan 8.300 nan 0.000 0.521 134 A N -0.127 122.672 122.820 -0.035 0.000 1.872 134 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 134 A C 2.348 179.724 177.584 -0.347 0.000 1.187 134 A CA 1.283 53.179 52.037 -0.236 0.000 0.614 134 A CB -0.760 17.971 19.000 -0.449 0.000 0.826 134 A HN 0.307 nan 8.150 nan 0.000 0.442 135 I N -1.116 119.201 120.570 -0.422 0.000 2.162 135 I HA -0.172 3.998 4.170 -0.000 0.000 0.238 135 I C 2.710 178.616 176.117 -0.352 0.000 1.076 135 I CA 1.761 62.833 61.300 -0.381 0.000 1.353 135 I CB -0.454 37.324 38.000 -0.370 0.000 1.063 135 I HN 0.369 nan 8.210 nan 0.000 0.408 136 T N 0.257 114.492 114.554 -0.531 0.000 2.918 136 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 136 T C 1.102 175.624 174.700 -0.298 0.000 1.104 136 T CA 0.710 62.507 62.100 -0.506 0.000 1.114 136 T CB -0.358 68.021 68.868 -0.815 0.000 0.855 136 T HN 0.247 nan 8.240 nan 0.000 0.518 137 S N 1.430 116.988 115.700 -0.237 0.000 2.560 137 S HA 0.151 4.621 4.470 -0.000 0.000 0.284 137 S C -0.816 173.754 174.600 -0.049 0.000 1.327 137 S CA -1.067 57.063 58.200 -0.117 0.000 1.055 137 S CB 1.092 64.256 63.200 -0.060 0.000 0.868 137 S HN 0.316 nan 8.310 nan 0.000 0.506 138 P HA 0.049 nan 4.420 nan 0.000 0.225 138 P C 0.333 177.744 177.300 0.185 0.000 1.156 138 P CA 0.759 63.883 63.100 0.040 0.000 0.787 138 P CB 0.114 31.811 31.700 -0.004 0.000 0.802 139 F N 0.340 120.271 119.950 -0.032 0.000 2.535 139 F HA 0.339 4.866 4.527 0.000 0.000 0.367 139 F C 0.723 176.529 175.800 0.010 0.000 1.096 139 F CA -1.458 56.538 58.000 -0.007 0.000 1.088 139 F CB 1.017 40.015 39.000 -0.004 0.000 1.387 139 F HN -0.448 nan 8.300 nan 0.000 0.494 140 K N 0.847 121.058 120.400 -0.316 0.000 2.570 140 K HA -0.233 4.087 4.320 -0.000 0.000 0.274 140 K C -0.970 175.631 176.600 0.002 0.000 0.967 140 K CA 0.401 56.549 56.287 -0.232 0.000 0.963 140 K CB -0.251 32.017 32.500 -0.387 0.000 0.883 140 K HN 0.520 nan 8.250 nan 0.000 0.519 141 Y N 2.032 122.301 120.300 -0.052 0.000 2.585 141 Y HA 0.091 4.641 4.550 -0.000 0.000 0.354 141 Y C -0.363 175.534 175.900 -0.004 0.000 1.024 141 Y CA 0.244 58.349 58.100 0.008 0.000 1.321 141 Y CB 0.353 38.868 38.460 0.092 0.000 1.151 141 Y HN 0.344 nan 8.280 nan 0.000 0.525 142 Q N 4.447 124.249 119.800 0.004 0.000 3.395 142 Q HA -0.008 4.332 4.340 -0.000 0.000 0.166 142 Q C -0.412 175.560 176.000 -0.048 0.000 0.897 142 Q CA -0.251 55.561 55.803 0.016 0.000 1.364 142 Q CB 0.771 29.542 28.738 0.055 0.000 1.435 142 Q HN 0.798 nan 8.270 nan 0.000 0.657 143 S N 1.572 117.220 115.700 -0.087 0.000 2.516 143 S HA -0.041 4.429 4.470 -0.000 0.000 0.285 143 S C 1.554 176.155 174.600 0.002 0.000 1.312 143 S CA 0.414 58.596 58.200 -0.031 0.000 1.026 143 S CB 0.390 63.568 63.200 -0.037 0.000 0.801 143 S HN 0.537 nan 8.310 nan 0.000 0.504 144 L N 2.514 123.768 121.223 0.051 0.000 2.509 144 L HA 0.160 4.500 4.340 -0.000 0.000 0.222 144 L C 0.680 177.567 176.870 0.027 0.000 1.123 144 L CA -0.239 54.632 54.840 0.051 0.000 0.856 144 L CB -0.428 41.684 42.059 0.089 0.000 0.985 144 L HN 0.496 nan 8.230 nan 0.000 0.456 145 L N 3.350 124.582 121.223 0.016 0.000 2.865 145 L HA -0.037 4.303 4.340 -0.000 0.000 0.283 145 L C 1.141 177.998 176.870 -0.022 0.000 1.101 145 L CA 0.915 55.761 54.840 0.011 0.000 1.061 145 L CB -0.968 41.112 42.059 0.034 0.000 1.437 145 L HN 0.377 nan 8.230 nan 0.000 0.460 146 T N 0.153 114.700 114.554 -0.012 0.000 2.785 146 T HA 0.037 4.387 4.350 -0.000 0.000 0.341 146 T C 1.634 176.289 174.700 -0.075 0.000 1.093 146 T CA 0.390 62.468 62.100 -0.036 0.000 1.103 146 T CB 0.532 69.392 68.868 -0.013 0.000 1.011 146 T HN 0.646 nan 8.240 nan 0.000 0.549 147 K N 1.638 121.968 120.400 -0.116 0.000 2.063 147 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 147 K C 2.117 178.653 176.600 -0.106 0.000 1.048 147 K CA 2.252 58.415 56.287 -0.206 0.000 0.928 147 K CB -1.651 30.736 32.500 -0.189 0.000 0.713 147 K HN 0.963 nan 8.250 nan 0.000 0.442 148 N N -0.067 118.614 118.700 -0.032 0.000 2.207 148 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 148 N C 1.791 177.324 175.510 0.038 0.000 1.020 148 N CA 0.921 53.982 53.050 0.019 0.000 0.858 148 N CB -0.091 38.406 38.487 0.016 0.000 0.991 148 N HN 0.401 nan 8.380 nan 0.000 0.427 149 K N 0.278 120.694 120.400 0.026 0.000 2.504 149 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 149 K C 1.769 178.413 176.600 0.073 0.000 1.036 149 K CA 0.641 56.951 56.287 0.039 0.000 0.984 149 K CB 0.103 32.619 32.500 0.027 0.000 0.788 149 K HN 0.307 nan 8.250 nan 0.000 0.488 150 A N 1.258 124.136 122.820 0.097 0.000 1.943 150 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 150 A C 1.972 179.721 177.584 0.276 0.000 1.181 150 A CA 0.576 52.753 52.037 0.234 0.000 0.653 150 A CB -0.007 19.080 19.000 0.144 0.000 0.833 150 A HN 0.130 nan 8.150 nan 0.000 0.451 151 R N -0.624 120.005 120.500 0.216 0.000 2.062 151 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 151 R C 2.243 178.598 176.300 0.093 0.000 1.125 151 R CA 1.218 57.437 56.100 0.200 0.000 0.966 151 R CB -0.710 29.709 30.300 0.197 0.000 0.861 151 R HN 0.401 nan 8.270 nan 0.000 0.433 152 V N 1.353 121.308 119.914 0.068 0.000 2.490 152 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 152 V C 2.534 178.635 176.094 0.011 0.000 1.061 152 V CA 2.615 64.935 62.300 0.033 0.000 1.064 152 V CB -1.142 30.698 31.823 0.028 0.000 0.670 152 V HN 0.301 nan 8.190 nan 0.000 0.461 153 I N -0.764 119.815 120.570 0.015 0.000 2.584 153 I HA 0.221 4.391 4.170 -0.000 0.000 0.255 153 I C 2.596 178.653 176.117 -0.101 0.000 1.145 153 I CA 2.078 63.357 61.300 -0.034 0.000 1.462 153 I CB -0.929 37.063 38.000 -0.014 0.000 1.102 153 I HN 0.608 nan 8.210 nan 0.000 0.433 154 I N 0.146 120.671 120.570 -0.075 0.000 2.353 154 I HA 0.190 4.360 4.170 -0.000 0.000 0.248 154 I C 2.843 178.906 176.117 -0.090 0.000 1.119 154 I CA 2.240 63.458 61.300 -0.137 0.000 1.417 154 I CB -1.524 36.455 38.000 -0.036 0.000 1.078 154 I HN 0.811 nan 8.210 nan 0.000 0.421 155 L N -0.487 120.712 121.223 -0.039 0.000 2.131 155 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 155 L C 2.869 179.714 176.870 -0.042 0.000 1.092 155 L CA 3.304 58.126 54.840 -0.031 0.000 0.759 155 L CB -2.035 40.020 42.059 -0.007 0.000 0.903 155 L HN 1.006 nan 8.230 nan 0.000 0.435 156 M N -1.369 118.201 119.600 -0.050 0.000 2.618 156 M HA 0.349 4.829 4.480 -0.000 0.000 0.240 156 M C 2.017 178.275 176.300 -0.070 0.000 1.123 156 M CA 1.576 56.846 55.300 -0.050 0.000 1.060 156 M CB -1.121 31.452 32.600 -0.044 0.000 1.535 156 M HN 0.411 nan 8.290 nan 0.000 0.507 157 V N -1.748 118.108 119.914 -0.096 0.000 3.354 157 V HA -0.024 4.096 4.120 -0.000 0.000 0.258 157 V C 2.402 178.442 176.094 -0.090 0.000 1.159 157 V CA 1.764 63.995 62.300 -0.115 0.000 1.125 157 V CB -1.321 30.395 31.823 -0.179 0.000 0.774 157 V HN 0.879 nan 8.190 nan 0.000 0.464 158 W N 0.927 122.183 121.300 -0.073 0.000 2.601 158 W HA 0.129 4.789 4.660 -0.000 0.000 0.292 158 W C 2.287 178.782 176.519 -0.040 0.000 1.153 158 W CA 1.078 58.388 57.345 -0.058 0.000 1.448 158 W CB -0.565 28.864 29.460 -0.052 0.000 1.113 158 W HN 0.336 nan 8.180 nan 0.000 0.548 159 I N -0.246 120.305 120.570 -0.032 0.000 2.361 159 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 159 I C 1.712 177.818 176.117 -0.018 0.000 1.133 159 I CA 1.929 63.217 61.300 -0.020 0.000 1.413 159 I CB -1.365 36.627 38.000 -0.014 0.000 1.073 159 I HN 0.067 nan 8.210 nan 0.000 0.424 160 V N 0.629 120.527 119.914 -0.026 0.000 3.041 160 V HA -0.110 4.010 4.120 -0.000 0.000 0.260 160 V C 2.528 178.610 176.094 -0.019 0.000 1.105 160 V CA 1.734 64.021 62.300 -0.022 0.000 1.125 160 V CB -0.126 31.680 31.823 -0.030 0.000 0.730 160 V HN 0.586 nan 8.190 nan 0.000 0.479 161 S N 0.072 115.756 115.700 -0.027 0.000 2.503 161 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 161 S C 1.867 176.457 174.600 -0.016 0.000 0.999 161 S CA 0.936 59.121 58.200 -0.024 0.000 0.914 161 S CB 0.194 63.368 63.200 -0.042 0.000 0.782 161 S HN 0.602 nan 8.310 nan 0.000 0.520 162 G N 0.754 109.544 108.800 -0.017 0.000 2.608 162 G HA2 0.182 4.142 3.960 -0.000 0.000 0.210 162 G HA3 0.182 4.142 3.960 -0.000 0.000 0.210 162 G C 0.943 175.843 174.900 -0.001 0.000 1.139 162 G CA -0.073 45.019 45.100 -0.013 0.000 0.812 162 G HN 0.479 nan 8.290 nan 0.000 0.529 163 L N 1.311 122.535 121.223 0.001 0.000 2.682 163 L HA 0.249 4.589 4.340 -0.000 0.000 0.240 163 L C 1.024 177.901 176.870 0.011 0.000 1.178 163 L CA -0.049 54.795 54.840 0.007 0.000 0.970 163 L CB -0.134 41.928 42.059 0.004 0.000 1.179 163 L HN 0.154 nan 8.230 nan 0.000 0.435 204 S N 1.747 117.568 115.700 0.201 0.000 2.469 204 S HA 0.100 4.570 4.470 -0.000 0.000 0.238 204 S C 1.307 176.115 174.600 0.347 0.000 0.998 204 S CA 0.967 59.365 58.200 0.330 0.000 0.957 204 S CB -0.191 63.135 63.200 0.211 0.000 0.764 204 S HN 0.542 nan 8.310 nan 0.000 0.514 205 I N 0.042 120.740 120.570 0.212 0.000 3.854 205 I HA 0.121 4.291 4.170 -0.000 0.000 0.312 205 I C 1.676 177.864 176.117 0.118 0.000 1.273 205 I CA 0.553 61.951 61.300 0.163 0.000 1.298 205 I CB -0.503 37.560 38.000 0.105 0.000 1.071 205 I HN 0.150 nan 8.210 nan 0.000 0.428 206 V N -0.543 119.443 119.914 0.121 0.000 2.581 206 V HA 0.049 4.169 4.120 -0.000 0.000 0.240 206 V C 2.019 178.164 176.094 0.085 0.000 1.054 206 V CA 1.288 63.636 62.300 0.081 0.000 1.076 206 V CB 0.025 31.889 31.823 0.068 0.000 0.748 206 V HN 0.312 nan 8.190 nan 0.000 0.474 207 S N -1.855 113.929 115.700 0.140 0.000 2.557 207 S HA 0.224 4.694 4.470 -0.000 0.000 0.223 207 S C 0.865 175.573 174.600 0.180 0.000 0.969 207 S CA -0.040 58.242 58.200 0.138 0.000 0.927 207 S CB 0.089 63.384 63.200 0.159 0.000 0.806 207 S HN 0.551 nan 8.310 nan 0.000 0.489 208 F N -0.200 119.756 119.950 0.011 0.000 1.964 208 F HA 0.228 4.755 4.527 -0.000 0.000 0.248 208 F C 2.110 177.866 175.800 -0.073 0.000 1.051 208 F CA 0.535 58.465 58.000 -0.118 0.000 1.221 208 F CB -0.616 38.266 39.000 -0.196 0.000 1.497 208 F HN 0.063 nan 8.300 nan 0.000 0.653 209 Y N 0.940 121.303 120.300 0.106 0.000 2.034 209 Y HA -0.124 4.426 4.550 -0.000 0.000 0.269 209 Y C 2.501 178.335 175.900 -0.109 0.000 1.125 209 Y CA 2.841 60.929 58.100 -0.020 0.000 1.097 209 Y CB -1.524 37.028 38.460 0.152 0.000 0.978 209 Y HN 0.050 nan 8.280 nan 0.000 0.480 210 V N 2.163 122.058 119.914 -0.033 0.000 2.252 210 V HA -0.347 3.773 4.120 -0.000 0.000 0.255 210 V C 0.375 176.420 176.094 -0.081 0.000 1.071 210 V CA 3.078 65.350 62.300 -0.046 0.000 1.050 210 V CB -1.716 30.096 31.823 -0.018 0.000 0.654 210 V HN 0.681 nan 8.190 nan 0.000 0.448 211 P HA -0.122 nan 4.420 nan 0.000 0.223 211 P C 1.708 178.920 177.300 -0.147 0.000 1.151 211 P CA 1.497 64.529 63.100 -0.114 0.000 0.787 211 P CB 0.112 31.748 31.700 -0.107 0.000 0.788 212 L N -1.380 119.698 121.223 -0.242 0.000 2.515 212 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 212 L C 2.189 179.005 176.870 -0.090 0.000 1.079 212 L CA 0.370 55.071 54.840 -0.233 0.000 0.857 212 L CB -0.081 41.667 42.059 -0.519 0.000 1.050 212 L HN -0.315 nan 8.230 nan 0.000 0.476 213 V N 1.472 121.328 119.914 -0.096 0.000 2.343 213 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 213 V C 2.319 178.406 176.094 -0.012 0.000 1.051 213 V CA 2.531 64.803 62.300 -0.046 0.000 1.036 213 V CB -0.444 31.326 31.823 -0.089 0.000 0.654 213 V HN 0.615 nan 8.190 nan 0.000 0.451 214 I N -3.131 117.431 120.570 -0.014 0.000 2.628 214 I HA -0.053 4.117 4.170 -0.000 0.000 0.255 214 I C 2.388 178.580 176.117 0.125 0.000 1.119 214 I CA 1.020 62.334 61.300 0.024 0.000 1.448 214 I CB -0.613 37.370 38.000 -0.028 0.000 1.133 214 I HN 0.208 nan 8.210 nan 0.000 0.438 215 M N 2.204 121.848 119.600 0.072 0.000 2.192 215 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 215 M C 1.943 178.341 176.300 0.162 0.000 1.071 215 M CA 1.864 57.213 55.300 0.081 0.000 1.082 215 M CB -0.473 32.136 32.600 0.014 0.000 1.373 215 M HN 0.255 nan 8.290 nan 0.000 0.408 216 V N -0.183 119.857 119.914 0.209 0.000 3.129 216 V HA -0.162 3.958 4.120 -0.000 0.000 0.259 216 V C 1.605 177.705 176.094 0.010 0.000 1.116 216 V CA 0.972 63.356 62.300 0.140 0.000 1.127 216 V CB -0.754 31.116 31.823 0.078 0.000 0.742 216 V HN 0.312 nan 8.190 nan 0.000 0.474 217 F N -1.598 118.372 119.950 0.034 0.000 2.653 217 F HA 0.190 4.717 4.527 -0.000 0.000 0.288 217 F C 2.034 177.847 175.800 0.023 0.000 1.121 217 F CA 0.262 58.273 58.000 0.017 0.000 1.384 217 F CB -0.401 38.596 39.000 -0.006 0.000 1.115 217 F HN -0.130 nan 8.300 nan 0.000 0.599 218 V N -0.477 119.555 119.914 0.197 0.000 2.515 218 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 218 V C 2.025 178.243 176.094 0.207 0.000 1.058 218 V CA 1.858 64.195 62.300 0.062 0.000 1.064 218 V CB -0.637 31.190 31.823 0.008 0.000 0.675 218 V HN 0.499 nan 8.190 nan 0.000 0.461 219 Y N -0.397 119.956 120.300 0.089 0.000 2.269 219 Y HA -0.132 4.418 4.550 -0.000 0.000 0.294 219 Y C 2.852 178.825 175.900 0.122 0.000 1.120 219 Y CA 1.182 59.350 58.100 0.114 0.000 1.159 219 Y CB 0.117 38.618 38.460 0.068 0.000 1.024 219 Y HN 0.247 nan 8.280 nan 0.000 0.532 220 S N 0.606 116.255 115.700 -0.085 0.000 2.359 220 S HA -0.330 4.140 4.470 -0.000 0.000 0.223 220 S C 2.123 176.708 174.600 -0.024 0.000 1.039 220 S CA 1.972 60.053 58.200 -0.199 0.000 1.042 220 S CB -0.550 62.486 63.200 -0.273 0.000 0.915 220 S HN 0.578 nan 8.310 nan 0.000 0.439 221 R N 0.699 121.246 120.500 0.079 0.000 2.115 221 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 221 R C 2.037 178.439 176.300 0.171 0.000 1.133 221 R CA 2.421 58.612 56.100 0.152 0.000 0.935 221 R CB -1.285 29.154 30.300 0.231 0.000 0.853 221 R HN 0.357 nan 8.270 nan 0.000 0.433 222 V N 0.446 120.514 119.914 0.257 0.000 2.215 222 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 222 V C 2.115 178.282 176.094 0.121 0.000 1.047 222 V CA 2.257 64.696 62.300 0.232 0.000 0.999 222 V CB -0.862 31.203 31.823 0.403 0.000 0.635 222 V HN 0.445 nan 8.190 nan 0.000 0.450 223 F N 0.340 120.242 119.950 -0.080 0.000 2.257 223 F HA -0.267 4.260 4.527 0.000 0.000 0.302 223 F C 2.366 178.141 175.800 -0.042 0.000 1.056 223 F CA 1.795 59.722 58.000 -0.121 0.000 1.353 223 F CB -0.088 38.654 39.000 -0.430 0.000 1.064 223 F HN 0.227 nan 8.300 nan 0.000 0.520 224 Q N -0.110 119.706 119.800 0.027 0.000 2.063 224 Q HA -0.120 4.220 4.340 -0.000 0.000 0.194 224 Q C 2.078 178.046 176.000 -0.052 0.000 0.974 224 Q CA 1.351 57.150 55.803 -0.007 0.000 0.827 224 Q CB -0.929 27.834 28.738 0.042 0.000 0.902 224 Q HN 0.526 nan 8.270 nan 0.000 0.462 225 E N 0.428 120.610 120.200 -0.030 0.000 2.515 225 E HA -0.023 4.327 4.350 -0.000 0.000 0.201 225 E C 0.956 177.477 176.600 -0.132 0.000 1.071 225 E CA 0.391 56.755 56.400 -0.060 0.000 0.880 225 E CB 0.146 29.821 29.700 -0.041 0.000 0.828 225 E HN 0.285 nan 8.360 nan 0.000 0.540 226 A N 0.076 122.799 122.820 -0.163 0.000 2.238 226 A HA 0.070 4.390 4.320 -0.000 0.000 0.210 226 A C 1.773 179.282 177.584 -0.125 0.000 1.179 226 A CA 0.011 51.876 52.037 -0.287 0.000 0.827 226 A CB 0.222 19.064 19.000 -0.262 0.000 0.856 226 A HN -0.045 nan 8.150 nan 0.000 0.488 227 K N 0.206 120.540 120.400 -0.110 0.000 2.141 227 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 227 K C 1.981 178.539 176.600 -0.069 0.000 1.045 227 K CA 0.523 56.753 56.287 -0.095 0.000 0.971 227 K CB -0.291 32.146 32.500 -0.105 0.000 0.795 227 K HN 0.410 nan 8.250 nan 0.000 0.459 228 R N 1.096 121.561 120.500 -0.058 0.000 2.096 228 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 228 R C 2.453 178.734 176.300 -0.032 0.000 1.139 228 R CA 1.902 57.978 56.100 -0.040 0.000 0.952 228 R CB -0.242 30.037 30.300 -0.036 0.000 0.854 228 R HN 0.353 nan 8.270 nan 0.000 0.436 229 Q N 0.864 120.645 119.800 -0.033 0.000 1.990 229 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 229 Q C 2.138 178.171 176.000 0.056 0.000 0.980 229 Q CA 1.294 57.102 55.803 0.008 0.000 0.832 229 Q CB -0.187 28.548 28.738 -0.005 0.000 0.897 229 Q HN 0.202 nan 8.270 nan 0.000 0.427 230 L N 0.770 122.053 121.223 0.101 0.000 2.186 230 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 230 L C 1.679 178.520 176.870 -0.048 0.000 1.087 230 L CA 2.363 57.229 54.840 0.043 0.000 0.794 230 L CB -0.203 41.752 42.059 -0.174 0.000 0.893 230 L HN 0.402 nan 8.230 nan 0.000 0.442 231 Q N -1.979 117.795 119.800 -0.044 0.000 2.118 231 Q HA 0.072 4.412 4.340 -0.000 0.000 0.219 231 Q C 1.153 177.137 176.000 -0.025 0.000 0.794 231 Q CA 0.000 55.777 55.803 -0.044 0.000 1.035 231 Q CB 0.135 28.842 28.738 -0.053 0.000 1.177 231 Q HN 0.094 nan 8.270 nan 0.000 0.478 232 K N 0.287 120.679 120.400 -0.014 0.000 2.525 232 K HA 0.133 4.453 4.320 -0.000 0.000 0.192 232 K C 0.048 176.643 176.600 -0.008 0.000 1.029 232 K CA 0.051 56.332 56.287 -0.010 0.000 1.029 232 K CB -0.188 32.309 32.500 -0.005 0.000 0.814 232 K HN 0.375 nan 8.250 nan 0.000 0.503 233 I N 1.398 121.961 120.570 -0.012 0.000 3.060 233 I HA -0.118 4.052 4.170 -0.000 0.000 0.285 233 I C 0.668 176.771 176.117 -0.024 0.000 1.190 233 I CA -0.196 61.092 61.300 -0.020 0.000 1.363 233 I CB 0.250 38.228 38.000 -0.037 0.000 1.396 233 I HN 0.010 nan 8.210 nan 0.000 0.607 234 D N 3.144 123.528 120.400 -0.028 0.000 2.339 234 D HA 0.032 4.672 4.640 -0.000 0.000 0.256 234 D C 0.738 177.028 176.300 -0.017 0.000 1.214 234 D CA -0.100 53.886 54.000 -0.022 0.000 0.877 234 D CB 1.121 41.907 40.800 -0.024 0.000 1.111 234 D HN 0.258 nan 8.370 nan 0.000 0.478 235 K N 1.657 122.055 120.400 -0.003 0.000 2.052 235 K HA -0.184 4.136 4.320 -0.000 0.000 0.215 235 K C 1.971 178.605 176.600 0.057 0.000 1.053 235 K CA 1.621 57.918 56.287 0.017 0.000 0.934 235 K CB -0.443 32.073 32.500 0.027 0.000 0.717 235 K HN 0.355 nan 8.250 nan 0.000 0.450 236 S N 0.843 116.595 115.700 0.087 0.000 2.400 236 S HA -0.165 4.305 4.470 -0.000 0.000 0.234 236 S C 0.395 175.076 174.600 0.134 0.000 1.049 236 S CA 0.793 59.117 58.200 0.208 0.000 1.039 236 S CB -0.360 62.901 63.200 0.102 0.000 0.856 236 S HN 0.316 nan 8.310 nan 0.000 0.465 237 E N 0.538 120.734 120.200 -0.006 0.000 2.498 237 E HA 0.184 4.534 4.350 -0.000 0.000 0.252 237 E C 1.085 177.605 176.600 -0.134 0.000 1.025 237 E CA 0.812 57.125 56.400 -0.145 0.000 0.938 237 E CB 0.189 29.789 29.700 -0.166 0.000 0.947 237 E HN 0.499 nan 8.360 nan 0.000 0.478 238 G N 4.407 113.109 108.800 -0.164 0.000 2.218 238 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 238 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 238 G C 0.753 175.594 174.900 -0.099 0.000 0.994 238 G CA 0.305 45.346 45.100 -0.097 0.000 0.637 238 G HN 0.541 nan 8.290 nan 0.000 0.505 239 R N -0.915 119.504 120.500 -0.135 0.000 2.541 239 R HA 0.576 4.916 4.340 -0.000 0.000 0.332 239 R C 0.853 176.626 176.300 -0.879 0.000 0.951 239 R CA 0.617 56.459 56.100 -0.430 0.000 1.136 239 R CB -0.071 29.978 30.300 -0.417 0.000 1.449 239 R HN 0.518 nan 8.270 nan 0.000 0.531 240 F N -0.869 119.096 119.950 0.025 0.000 2.959 240 F HA 0.251 4.778 4.527 0.000 0.000 0.393 240 F C 1.554 177.409 175.800 0.093 0.000 0.957 240 F CA -0.333 57.690 58.000 0.039 0.000 1.049 240 F CB -0.136 38.874 39.000 0.016 0.000 1.189 240 F HN -0.005 nan 8.300 nan 0.000 0.563 241 H N 0.466 119.605 119.070 0.115 0.000 1.469 241 H HA -0.318 4.238 4.556 -0.000 0.000 0.094 241 H C 0.852 176.218 175.328 0.062 0.000 1.242 241 H CA 2.012 58.097 56.048 0.062 0.000 1.893 241 H CB -0.660 29.109 29.762 0.012 0.000 2.249 241 H HN -0.077 nan 8.280 nan 0.000 0.957 265 C N 3.824 122.711 119.300 -0.689 0.000 3.161 265 C HA 0.663 5.123 4.460 -0.000 0.000 0.330 265 C C 1.124 175.686 174.990 -0.713 0.000 1.396 265 C CA -0.727 57.976 59.018 -0.525 0.000 1.536 265 C CB 0.773 28.336 27.740 -0.294 0.000 1.978 265 C HN 1.113 nan 8.230 nan 0.000 0.454 266 L N 1.033 122.015 121.223 -0.402 0.000 2.261 266 L HA -0.058 4.282 4.340 -0.000 0.000 0.216 266 L C 2.344 179.091 176.870 -0.205 0.000 1.114 266 L CA 1.931 56.608 54.840 -0.271 0.000 0.777 266 L CB -0.912 41.054 42.059 -0.156 0.000 0.910 266 L HN 0.864 nan 8.230 nan 0.000 0.440 267 K N 0.132 120.372 120.400 -0.265 0.000 1.980 267 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 267 K C 1.649 178.101 176.600 -0.247 0.000 1.043 267 K CA 1.529 57.693 56.287 -0.205 0.000 0.938 267 K CB -0.272 32.114 32.500 -0.190 0.000 0.724 267 K HN 0.348 nan 8.250 nan 0.000 0.438 268 E N 0.224 120.172 120.200 -0.420 0.000 2.510 268 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 268 E C 1.441 177.913 176.600 -0.214 0.000 1.072 268 E CA 0.561 56.702 56.400 -0.431 0.000 0.883 268 E CB -0.316 28.995 29.700 -0.648 0.000 0.818 268 E HN 0.413 nan 8.360 nan 0.000 0.548 269 H N 0.400 119.237 119.070 -0.389 0.000 2.562 269 H HA 0.107 4.663 4.556 0.000 0.000 0.267 269 H C 1.415 176.781 175.328 0.064 0.000 0.959 269 H CA 0.765 56.791 56.048 -0.036 0.000 1.204 269 H CB 0.515 30.176 29.762 -0.169 0.000 1.430 269 H HN -0.159 nan 8.280 nan 0.000 0.545 270 K N -0.349 120.038 120.400 -0.022 0.000 2.334 270 K HA 0.285 4.605 4.320 -0.000 0.000 0.195 270 K C 1.862 178.465 176.600 0.005 0.000 1.045 270 K CA 0.723 56.998 56.287 -0.019 0.000 1.004 270 K CB 0.301 32.791 32.500 -0.016 0.000 0.837 270 K HN 0.268 nan 8.250 nan 0.000 0.510 271 A N 0.993 123.811 122.820 -0.003 0.000 2.121 271 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 271 A C 1.869 179.503 177.584 0.083 0.000 1.154 271 A CA 0.878 52.922 52.037 0.012 0.000 0.679 271 A CB -0.359 18.621 19.000 -0.034 0.000 0.795 271 A HN 0.160 nan 8.150 nan 0.000 0.458 272 L N -1.252 120.057 121.223 0.144 0.000 2.607 272 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 272 L C 2.209 179.227 176.870 0.247 0.000 1.123 272 L CA 0.559 55.544 54.840 0.242 0.000 0.890 272 L CB -0.013 42.273 42.059 0.379 0.000 1.103 272 L HN 0.449 nan 8.230 nan 0.000 0.468 273 K N -0.149 120.336 120.400 0.142 0.000 2.166 273 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 273 K C 2.074 178.724 176.600 0.083 0.000 1.052 273 K CA 1.287 57.649 56.287 0.126 0.000 0.969 273 K CB 0.169 32.710 32.500 0.069 0.000 0.761 273 K HN 0.004 nan 8.250 nan 0.000 0.459 274 T N 0.821 115.408 114.554 0.054 0.000 2.777 274 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 274 T C 1.719 176.431 174.700 0.020 0.000 1.040 274 T CA 0.962 63.080 62.100 0.030 0.000 1.141 274 T CB -0.037 68.836 68.868 0.009 0.000 0.868 274 T HN 0.221 nan 8.240 nan 0.000 0.444 275 L N 0.172 121.404 121.223 0.015 0.000 2.554 275 L HA 0.294 4.634 4.340 -0.000 0.000 0.226 275 L C 2.642 179.451 176.870 -0.101 0.000 1.137 275 L CA 0.602 55.414 54.840 -0.047 0.000 0.863 275 L CB -0.238 41.785 42.059 -0.060 0.000 0.985 275 L HN 0.354 nan 8.230 nan 0.000 0.451 276 G N 0.486 109.306 108.800 0.033 0.000 2.777 276 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.211 276 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.211 276 G C 1.419 176.379 174.900 0.099 0.000 1.149 276 G CA 0.203 45.395 45.100 0.154 0.000 0.785 276 G HN 0.501 nan 8.290 nan 0.000 0.536 277 I N -2.545 118.058 120.570 0.055 0.000 3.790 277 I HA 0.405 4.575 4.170 -0.000 0.000 0.305 277 I C 2.172 178.326 176.117 0.061 0.000 1.253 277 I CA -0.159 61.173 61.300 0.055 0.000 1.355 277 I CB 0.048 38.078 38.000 0.049 0.000 1.137 277 I HN 0.013 nan 8.210 nan 0.000 0.435 278 I N 1.403 121.995 120.570 0.037 0.000 2.493 278 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 278 I C 2.085 178.231 176.117 0.049 0.000 1.160 278 I CA 1.552 62.874 61.300 0.037 0.000 1.445 278 I CB 0.176 38.171 38.000 -0.008 0.000 1.086 278 I HN 0.226 nan 8.210 nan 0.000 0.433 279 M N -0.537 119.074 119.600 0.018 0.000 2.510 279 M HA 0.157 4.637 4.480 -0.000 0.000 0.256 279 M C 1.700 178.066 176.300 0.111 0.000 1.132 279 M CA 0.727 56.050 55.300 0.038 0.000 1.105 279 M CB 0.143 32.697 32.600 -0.077 0.000 1.375 279 M HN 0.299 nan 8.290 nan 0.000 0.477 280 G N -0.737 108.124 108.800 0.102 0.000 3.088 280 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.217 280 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.217 280 G C 1.220 176.184 174.900 0.108 0.000 1.159 280 G CA 0.495 45.653 45.100 0.096 0.000 0.760 280 G HN 0.337 nan 8.290 nan 0.000 0.550 281 T N -1.265 113.381 114.554 0.152 0.000 2.999 281 T HA 0.123 4.473 4.350 -0.000 0.000 0.247 281 T C 1.392 176.246 174.700 0.255 0.000 1.012 281 T CA -0.194 62.007 62.100 0.168 0.000 1.048 281 T CB -0.097 68.867 68.868 0.158 0.000 1.020 281 T HN 0.055 nan 8.240 nan 0.000 0.478 282 F N 1.773 121.803 119.950 0.133 0.000 2.771 282 F HA 0.245 4.772 4.527 -0.000 0.000 0.299 282 F C 2.119 178.054 175.800 0.225 0.000 1.177 282 F CA 1.053 59.175 58.000 0.203 0.000 1.450 282 F CB -0.002 39.051 39.000 0.089 0.000 1.114 282 F HN 0.194 nan 8.300 nan 0.000 0.587 283 T N -1.123 113.545 114.554 0.189 0.000 3.021 283 T HA 0.030 4.380 4.350 -0.000 0.000 0.245 283 T C 1.576 176.350 174.700 0.123 0.000 1.028 283 T CA 0.615 62.789 62.100 0.124 0.000 1.139 283 T CB -0.130 68.801 68.868 0.105 0.000 0.884 283 T HN 0.075 nan 8.240 nan 0.000 0.457 284 L N 1.115 122.402 121.223 0.107 0.000 2.627 284 L HA 0.295 4.635 4.340 -0.000 0.000 0.233 284 L C 1.842 178.744 176.870 0.053 0.000 1.144 284 L CA 0.531 55.419 54.840 0.079 0.000 0.892 284 L CB -0.369 41.727 42.059 0.061 0.000 1.039 284 L HN 0.460 nan 8.230 nan 0.000 0.442 285 C N -2.847 116.488 119.300 0.059 0.000 2.689 285 C HA 0.112 4.572 4.460 -0.000 0.000 0.336 285 C C 1.337 176.191 174.990 -0.226 0.000 1.304 285 C CA -0.413 58.568 59.018 -0.061 0.000 1.860 285 C CB -0.498 27.252 27.740 0.017 0.000 2.405 285 C HN 0.673 nan 8.230 nan 0.000 0.557 286 W N 0.272 121.510 121.300 -0.105 0.000 2.599 286 W HA 0.476 5.136 4.660 0.000 0.000 0.396 286 W C 1.519 178.175 176.519 0.229 0.000 0.944 286 W CA -0.277 57.078 57.345 0.017 0.000 2.042 286 W CB -0.176 29.136 29.460 -0.248 0.000 1.184 286 W HN 0.129 nan 8.180 nan 0.000 0.604 287 L N 1.020 122.436 121.223 0.321 0.000 2.262 287 L HA 0.140 4.480 4.340 -0.000 0.000 0.197 287 L C -0.668 176.330 176.870 0.213 0.000 1.073 287 L CA 0.518 55.544 54.840 0.310 0.000 0.800 287 L CB -0.691 41.517 42.059 0.248 0.000 0.987 287 L HN -0.234 nan 8.230 nan 0.000 0.470 288 P HA -0.188 nan 4.420 nan 0.000 0.229 288 P C 0.902 178.248 177.300 0.076 0.000 1.150 288 P CA 1.347 64.492 63.100 0.076 0.000 0.765 288 P CB -0.014 31.707 31.700 0.035 0.000 0.783 289 F N -1.929 118.015 119.950 -0.011 0.000 2.383 289 F HA 0.157 4.684 4.527 -0.000 0.000 0.287 289 F C 1.534 177.252 175.800 -0.136 0.000 1.069 289 F CA 0.640 58.588 58.000 -0.087 0.000 1.402 289 F CB -0.114 38.818 39.000 -0.112 0.000 1.116 289 F HN -0.286 nan 8.300 nan 0.000 0.549 290 F N 0.954 120.806 119.950 -0.163 0.000 2.811 290 F HA 0.203 4.730 4.527 -0.000 0.000 0.301 290 F C 1.028 176.598 175.800 -0.384 0.000 1.151 290 F CA 0.097 57.818 58.000 -0.466 0.000 1.412 290 F CB -0.454 37.861 39.000 -1.141 0.000 1.113 290 F HN -0.176 nan 8.300 nan 0.000 0.579 312 N N 0.702 119.279 118.700 -0.205 0.000 2.494 312 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 312 N C 1.818 176.749 175.510 -0.965 0.000 1.076 312 N CA 1.541 54.280 53.050 -0.517 0.000 0.908 312 N CB 0.143 38.477 38.487 -0.256 0.000 0.967 312 N HN 0.518 nan 8.380 nan 0.000 0.449 313 W N 0.180 121.080 121.300 -0.668 0.000 2.640 313 W HA 0.315 4.975 4.660 -0.000 0.000 0.268 313 W C 1.756 177.985 176.519 -0.484 0.000 1.263 313 W CA -0.024 56.927 57.345 -0.657 0.000 1.344 313 W CB -0.717 28.563 29.460 -0.301 0.000 1.093 313 W HN 0.031 nan 8.180 nan 0.000 0.603 314 I N 1.522 121.838 120.570 -0.424 0.000 2.394 314 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 314 I C 2.829 178.665 176.117 -0.468 0.000 1.136 314 I CA 1.535 62.639 61.300 -0.326 0.000 1.425 314 I CB -1.027 36.823 38.000 -0.251 0.000 1.079 314 I HN 0.268 nan 8.210 nan 0.000 0.425 315 G N 0.105 108.372 108.800 -0.888 0.000 2.422 315 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 315 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 315 G C 1.588 176.188 174.900 -0.499 0.000 1.140 315 G CA 0.401 44.553 45.100 -1.580 0.000 0.775 315 G HN 0.412 nan 8.290 nan 0.000 0.545 316 Y N 0.259 120.344 120.300 -0.357 0.000 2.421 316 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 316 Y C 2.898 178.817 175.900 0.032 0.000 1.136 316 Y CA -0.122 57.958 58.100 -0.033 0.000 1.255 316 Y CB 0.008 38.435 38.460 -0.056 0.000 0.991 316 Y HN 0.034 nan 8.280 nan 0.000 0.552 317 V N 0.524 120.506 119.914 0.114 0.000 2.469 317 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 317 V C 2.059 178.246 176.094 0.156 0.000 1.064 317 V CA 2.129 64.487 62.300 0.095 0.000 1.066 317 V CB -1.501 30.332 31.823 0.018 0.000 0.667 317 V HN 0.644 nan 8.190 nan 0.000 0.461 318 N N -0.577 118.273 118.700 0.250 0.000 2.535 318 N HA 0.206 4.946 4.740 -0.000 0.000 0.203 318 N C 1.513 177.196 175.510 0.287 0.000 1.301 318 N CA 1.070 54.316 53.050 0.326 0.000 0.859 318 N CB -0.663 38.166 38.487 0.570 0.000 1.055 318 N HN 0.724 nan 8.380 nan 0.000 0.457 319 S N -1.126 114.706 115.700 0.219 0.000 2.492 319 S HA 0.441 4.911 4.470 -0.000 0.000 0.218 319 S C 1.734 176.398 174.600 0.107 0.000 1.016 319 S CA 0.760 59.055 58.200 0.158 0.000 0.916 319 S CB 0.265 63.546 63.200 0.134 0.000 0.791 319 S HN 0.685 nan 8.310 nan 0.000 0.513 320 G N -1.102 107.760 108.800 0.103 0.000 4.100 320 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 320 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 320 G C 0.362 175.311 174.900 0.082 0.000 1.040 320 G CA 0.768 45.914 45.100 0.077 0.000 0.829 320 G HN 0.543 nan 8.290 nan 0.000 0.505 321 F N -0.037 119.974 119.950 0.103 0.000 2.653 321 F HA 0.213 4.740 4.527 -0.000 0.000 0.288 321 F C 2.071 177.930 175.800 0.098 0.000 1.121 321 F CA 0.492 58.553 58.000 0.101 0.000 1.384 321 F CB -0.278 38.794 39.000 0.121 0.000 1.115 321 F HN 0.189 nan 8.300 nan 0.000 0.599 322 N N 0.977 119.736 118.700 0.099 0.000 2.109 322 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 322 N C -0.904 174.666 175.510 0.101 0.000 1.034 322 N CA 1.708 54.808 53.050 0.082 0.000 0.846 322 N CB -1.428 37.094 38.487 0.059 0.000 1.010 322 N HN 0.401 nan 8.380 nan 0.000 0.425 323 P HA 0.015 nan 4.420 nan 0.000 0.252 323 P C 1.175 178.599 177.300 0.206 0.000 1.265 323 P CA 0.505 63.733 63.100 0.213 0.000 0.775 323 P CB 0.018 31.834 31.700 0.192 0.000 1.128 324 L N -1.234 120.071 121.223 0.136 0.000 2.467 324 L HA 0.185 4.525 4.340 -0.000 0.000 0.213 324 L C 2.504 179.437 176.870 0.105 0.000 1.053 324 L CA 0.478 55.382 54.840 0.106 0.000 0.847 324 L CB -0.178 41.926 42.059 0.074 0.000 1.075 324 L HN -0.240 nan 8.230 nan 0.000 0.479 325 I N -1.858 118.768 120.570 0.093 0.000 3.578 325 I HA 0.025 4.195 4.170 -0.000 0.000 0.295 325 I C 2.400 178.556 176.117 0.065 0.000 1.280 325 I CA 1.326 62.669 61.300 0.072 0.000 1.347 325 I CB -2.063 35.973 38.000 0.061 0.000 1.051 325 I HN 0.450 nan 8.210 nan 0.000 0.460 326 Y N -1.869 118.483 120.300 0.085 0.000 2.546 326 Y HA 0.098 4.648 4.550 -0.000 0.000 0.287 326 Y C 2.518 178.444 175.900 0.043 0.000 1.158 326 Y CA 1.201 59.317 58.100 0.027 0.000 1.307 326 Y CB -0.994 37.453 38.460 -0.022 0.000 1.036 326 Y HN 0.594 nan 8.280 nan 0.000 0.532 327 C N -0.933 118.467 119.300 0.167 0.000 2.631 327 C HA 0.044 4.504 4.460 -0.000 0.000 0.283 327 C C 1.905 176.950 174.990 0.091 0.000 1.295 327 C CA 0.454 59.595 59.018 0.204 0.000 1.697 327 C CB -0.717 27.153 27.740 0.216 0.000 2.128 327 C HN 0.635 nan 8.230 nan 0.000 0.503 328 R N 0.731 121.273 120.500 0.069 0.000 3.541 328 R HA 0.199 4.539 4.340 -0.000 0.000 0.277 328 R C 0.428 176.744 176.300 0.026 0.000 1.539 328 R CA 0.027 56.152 56.100 0.041 0.000 1.338 328 R CB 0.119 30.442 30.300 0.038 0.000 1.343 328 R HN 0.484 nan 8.270 nan 0.000 0.623 329 S N -0.662 115.046 115.700 0.015 0.000 4.696 329 S HA 0.151 4.621 4.470 -0.000 0.000 0.185 329 S C -2.361 172.227 174.600 -0.020 0.000 1.139 329 S CA -0.138 58.064 58.200 0.003 0.000 1.227 329 S CB 0.379 63.587 63.200 0.013 0.000 1.682 329 S HN 0.306 nan 8.310 nan 0.000 0.551 330 P HA 0.384 nan 4.420 nan 0.000 0.288 330 P C -0.148 177.090 177.300 -0.102 0.000 1.297 330 P CA -0.240 62.818 63.100 -0.071 0.000 0.864 330 P CB 0.940 32.592 31.700 -0.082 0.000 1.237 331 D N -0.077 120.254 120.400 -0.115 0.000 2.190 331 D HA -0.243 4.397 4.640 -0.000 0.000 0.200 331 D C 1.995 178.174 176.300 -0.202 0.000 0.992 331 D CA 1.522 55.443 54.000 -0.132 0.000 0.854 331 D CB -0.492 40.234 40.800 -0.124 0.000 0.936 331 D HN 0.344 nan 8.370 nan 0.000 0.462 332 F N 2.167 121.933 119.950 -0.306 0.000 2.101 332 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 332 F C 2.501 177.960 175.800 -0.568 0.000 1.076 332 F CA 2.264 59.893 58.000 -0.619 0.000 1.248 332 F CB -1.222 37.267 39.000 -0.852 0.000 0.999 332 F HN 0.064 nan 8.300 nan 0.000 0.488 333 R N 0.277 120.650 120.500 -0.212 0.000 2.271 333 R HA -0.264 4.076 4.340 -0.000 0.000 0.235 333 R C 2.219 178.610 176.300 0.151 0.000 1.112 333 R CA 2.801 58.956 56.100 0.092 0.000 0.886 333 R CB -1.409 28.911 30.300 0.033 0.000 0.934 333 R HN 0.670 nan 8.270 nan 0.000 0.420 334 I N -0.046 120.531 120.570 0.011 0.000 2.233 334 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 334 I C 2.549 178.641 176.117 -0.042 0.000 1.093 334 I CA 1.105 62.404 61.300 -0.002 0.000 1.380 334 I CB -0.561 37.407 38.000 -0.055 0.000 1.067 334 I HN 0.288 nan 8.210 nan 0.000 0.413 335 A N 1.936 124.653 122.820 -0.171 0.000 1.954 335 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 335 A C 2.158 179.658 177.584 -0.140 0.000 1.199 335 A CA 2.651 54.498 52.037 -0.316 0.000 0.657 335 A CB -1.119 17.666 19.000 -0.359 0.000 0.823 335 A HN 0.715 nan 8.150 nan 0.000 0.463 336 F N -3.562 116.317 119.950 -0.118 0.000 2.740 336 F HA 0.319 4.846 4.527 0.000 0.000 0.304 336 F C 2.001 177.789 175.800 -0.021 0.000 1.098 336 F CA 0.413 58.389 58.000 -0.039 0.000 1.258 336 F CB -0.063 38.938 39.000 0.001 0.000 1.061 336 F HN 0.239 nan 8.300 nan 0.000 0.598 337 Q N 1.573 121.625 119.800 0.421 0.000 2.245 337 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 337 Q C 1.346 177.370 176.000 0.041 0.000 0.955 337 Q CA 1.453 57.286 55.803 0.049 0.000 0.870 337 Q CB 0.111 28.901 28.738 0.088 0.000 0.945 337 Q HN 0.574 nan 8.270 nan 0.000 0.461 338 E N 0.019 120.259 120.200 0.067 0.000 2.474 338 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 338 E C 1.710 178.339 176.600 0.048 0.000 1.041 338 E CA 0.091 56.511 56.400 0.034 0.000 0.874 338 E CB 0.260 29.968 29.700 0.012 0.000 0.914 338 E HN 0.331 nan 8.360 nan 0.000 0.498 339 L N -1.207 120.064 121.223 0.079 0.000 2.201 339 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 339 L C 1.195 178.127 176.870 0.103 0.000 1.105 339 L CA 1.406 56.331 54.840 0.142 0.000 0.775 339 L CB -0.470 41.729 42.059 0.234 0.000 0.913 339 L HN -0.034 nan 8.230 nan 0.000 0.440 340 L N 2.653 123.910 121.223 0.057 0.000 2.437 340 L HA 0.127 4.467 4.340 -0.000 0.000 0.243 340 L C 0.582 177.466 176.870 0.024 0.000 1.346 340 L CA -0.407 54.450 54.840 0.029 0.000 1.233 340 L CB -0.944 41.111 42.059 -0.006 0.000 1.436 340 L HN 0.692 nan 8.230 nan 0.000 0.416 341 C N 0.592 119.915 119.300 0.038 0.000 3.349 341 C HA -0.208 4.252 4.460 -0.000 0.000 0.275 341 C C 0.506 175.508 174.990 0.021 0.000 1.322 341 C CA -1.387 57.648 59.018 0.030 0.000 2.261 341 C CB -2.708 25.044 27.740 0.021 0.000 1.446 341 C HN 0.681 nan 8.230 nan 0.000 0.533 342 L N -0.637 120.601 121.223 0.024 0.000 3.181 342 L HA -0.202 4.138 4.340 -0.000 0.000 0.569 342 L C 1.678 178.553 176.870 0.008 0.000 1.002 342 L CA 1.693 56.542 54.840 0.016 0.000 1.276 342 L CB -1.460 40.607 42.059 0.013 0.000 1.285 342 L HN 1.017 nan 8.230 nan 0.000 0.642 343 R N 4.462 124.965 120.500 0.004 0.000 2.280 343 R HA -0.074 4.266 4.340 -0.000 0.000 0.209 343 R C 2.019 178.316 176.300 -0.004 0.000 1.059 343 R CA 2.709 58.806 56.100 -0.005 0.000 0.847 343 R CB -0.032 30.262 30.300 -0.010 0.000 0.763 343 R HN 0.728 nan 8.270 nan 0.000 0.452 344 R N -2.179 118.320 120.500 -0.002 0.000 3.007 344 R HA 0.172 4.512 4.340 -0.000 0.000 0.162 344 R C 1.687 177.987 176.300 0.000 0.000 1.083 344 R CA 0.510 56.608 56.100 -0.002 0.000 1.093 344 R CB -0.294 30.004 30.300 -0.004 0.000 1.305 344 R HN 0.334 nan 8.270 nan 0.000 0.511 345 S N 1.030 116.731 115.700 0.002 0.000 2.795 345 S HA -0.046 4.423 4.470 -0.000 0.000 0.236 345 S C 0.666 175.267 174.600 0.001 0.000 0.973 345 S CA 0.537 58.738 58.200 0.002 0.000 0.982 345 S CB -0.472 62.730 63.200 0.003 0.000 0.786 345 S HN 0.351 nan 8.310 nan 0.000 0.538 346 S N 2.077 117.779 115.700 0.002 0.000 3.613 346 S HA 0.144 4.614 4.470 -0.000 0.000 0.220 346 S C 0.763 175.364 174.600 0.001 0.000 1.261 346 S CA -0.225 57.976 58.200 0.002 0.000 1.143 346 S CB -1.204 61.998 63.200 0.004 0.000 1.315 346 S HN 0.582 nan 8.310 nan 0.000 0.450 347 L N -0.467 120.756 121.223 -0.000 0.000 3.843 347 L HA -0.205 4.135 4.340 -0.000 0.000 0.411 347 L C 0.895 177.764 176.870 -0.000 0.000 1.205 347 L CA 0.952 55.791 54.840 -0.001 0.000 0.945 347 L CB -2.847 39.212 42.059 -0.001 0.000 1.929 347 L HN 0.619 nan 8.230 nan 0.000 0.934 348 K N 0.000 120.400 120.400 -0.000 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 348 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543