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 1ghm_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYDIELQ YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.528 176.600 -0.120 0.000 0.988 31 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 31 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 32 E N 2.938 123.075 120.200 -0.106 0.000 2.324 32 E HA 0.216 4.561 4.350 -0.007 0.000 0.271 32 E C 1.102 177.574 176.600 -0.212 0.000 1.028 32 E CA -0.063 56.255 56.400 -0.137 0.000 0.890 32 E CB 0.567 30.220 29.700 -0.080 0.000 1.004 32 E HN 0.294 nan 8.360 nan 0.000 0.431 33 L N 3.655 124.630 121.223 -0.414 0.000 2.217 33 L HA -0.098 4.237 4.340 -0.007 0.000 0.211 33 L C 1.549 178.153 176.870 -0.443 0.000 1.107 33 L CA 0.901 55.339 54.840 -0.670 0.000 0.783 33 L CB -0.390 40.757 42.059 -1.519 0.000 0.919 33 L HN 0.607 nan 8.230 nan 0.000 0.442 34 N N 0.136 118.702 118.700 -0.225 0.000 2.120 34 N HA -0.218 4.518 4.740 -0.007 0.000 0.188 34 N C 1.428 176.959 175.510 0.035 0.000 1.024 34 N CA 1.334 54.438 53.050 0.090 0.000 0.852 34 N CB -0.004 38.569 38.487 0.143 0.000 1.003 34 N HN 0.226 nan 8.380 nan 0.000 0.424 35 D N 0.066 120.453 120.400 -0.021 0.000 2.117 35 D HA -0.075 4.561 4.640 -0.007 0.000 0.197 35 D C 1.650 177.954 176.300 0.005 0.000 0.987 35 D CA 0.594 54.587 54.000 -0.011 0.000 0.829 35 D CB -0.015 40.767 40.800 -0.029 0.000 0.961 35 D HN 0.031 nan 8.370 nan 0.000 0.460 36 L N 0.955 122.182 121.223 0.007 0.000 2.141 36 L HA -0.057 4.278 4.340 -0.007 0.000 0.209 36 L C 2.050 179.018 176.870 0.163 0.000 1.094 36 L CA 1.466 56.370 54.840 0.108 0.000 0.763 36 L CB -0.597 41.509 42.059 0.078 0.000 0.908 36 L HN 0.130 nan 8.230 nan 0.000 0.437 37 E N -0.762 119.500 120.200 0.103 0.000 2.077 37 E HA -0.270 4.075 4.350 -0.007 0.000 0.193 37 E C 2.104 178.744 176.600 0.066 0.000 0.989 37 E CA 1.109 57.575 56.400 0.110 0.000 0.800 37 E CB -0.056 29.732 29.700 0.145 0.000 0.746 37 E HN 0.411 nan 8.360 nan 0.000 0.452 38 K N 1.793 122.221 120.400 0.046 0.000 2.026 38 K HA -0.236 4.080 4.320 -0.007 0.000 0.208 38 K C 2.209 178.796 176.600 -0.022 0.000 1.048 38 K CA 1.659 57.953 56.287 0.012 0.000 0.929 38 K CB -0.055 32.448 32.500 0.006 0.000 0.713 38 K HN -0.115 nan 8.250 nan 0.000 0.439 39 K N -0.586 119.784 120.400 -0.050 0.000 2.063 39 K HA -0.189 4.126 4.320 -0.007 0.000 0.208 39 K C 1.384 177.800 176.600 -0.307 0.000 1.048 39 K CA 1.710 57.877 56.287 -0.201 0.000 0.928 39 K CB -0.107 32.226 32.500 -0.278 0.000 0.713 39 K HN 0.242 nan 8.250 nan 0.000 0.442 40 Y N 0.199 120.488 120.300 -0.018 0.000 2.457 40 Y HA 0.130 4.676 4.550 -0.008 0.000 0.263 40 Y C 0.177 176.066 175.900 -0.018 0.000 1.164 40 Y CA 0.042 58.134 58.100 -0.014 0.000 1.274 40 Y CB 0.180 38.634 38.460 -0.011 0.000 1.097 40 Y HN 0.224 nan 8.280 nan 0.000 0.523 41 N N 0.547 119.291 118.700 0.073 0.000 2.714 41 N HA -0.190 4.546 4.740 -0.007 0.000 0.253 41 N C -0.954 174.553 175.510 -0.006 0.000 1.024 41 N CA 0.712 53.773 53.050 0.017 0.000 0.726 41 N CB -0.934 37.568 38.487 0.024 0.000 0.908 41 N HN 0.401 nan 8.380 nan 0.000 0.542 42 A N 0.625 123.422 122.820 -0.038 0.000 2.569 42 A HA 0.702 5.018 4.320 -0.007 0.000 0.290 42 A C -1.162 176.285 177.584 -0.229 0.000 1.136 42 A CA -0.701 51.285 52.037 -0.085 0.000 0.710 42 A CB 1.173 20.214 19.000 0.069 0.000 1.303 42 A HN 0.412 nan 8.150 nan 0.000 0.413 43 H N 0.258 119.461 119.070 0.222 0.000 2.459 43 H HA 0.543 5.094 4.556 -0.008 0.000 0.332 43 H C -0.950 174.597 175.328 0.365 0.000 1.094 43 H CA -0.015 56.207 56.048 0.289 0.000 1.224 43 H CB 1.227 31.147 29.762 0.264 0.000 1.449 43 H HN 0.451 nan 8.280 nan 0.000 0.484 44 I N 1.642 122.496 120.570 0.473 0.000 2.433 44 I HA 0.338 4.504 4.170 -0.007 0.000 0.292 44 I C 0.577 176.905 176.117 0.352 0.000 1.001 44 I CA -0.722 60.781 61.300 0.339 0.000 1.119 44 I CB 2.183 40.366 38.000 0.304 0.000 1.289 44 I HN 0.560 nan 8.210 nan 0.000 0.438 45 G N 5.598 114.344 108.800 -0.091 0.000 2.574 45 G HA2 0.625 4.581 3.960 -0.007 0.000 0.306 45 G HA3 0.625 4.581 3.960 -0.007 0.000 0.306 45 G C -1.174 173.643 174.900 -0.138 0.000 1.334 45 G CA -0.307 44.696 45.100 -0.161 0.000 0.954 45 G HN 0.333 nan 8.290 nan 0.000 0.500 46 V N 2.637 122.586 119.914 0.059 0.000 2.656 46 V HA 0.588 4.704 4.120 -0.007 0.000 0.307 46 V C -1.383 174.752 176.094 0.069 0.000 1.051 46 V CA -0.864 61.438 62.300 0.004 0.000 0.893 46 V CB 1.927 33.781 31.823 0.051 0.000 0.999 46 V HN 0.742 nan 8.190 nan 0.000 0.426 47 Y N 3.498 123.730 120.300 -0.113 0.000 2.386 47 Y HA 0.800 5.346 4.550 -0.008 0.000 0.334 47 Y C -0.383 175.488 175.900 -0.050 0.000 1.002 47 Y CA -0.554 57.513 58.100 -0.055 0.000 1.068 47 Y CB 1.784 40.200 38.460 -0.073 0.000 1.203 47 Y HN 0.798 nan 8.280 nan 0.000 0.443 48 A N 5.905 128.286 122.820 -0.732 0.000 2.422 48 A HA 0.760 5.076 4.320 -0.007 0.000 0.302 48 A C -2.516 174.728 177.584 -0.566 0.000 1.041 48 A CA -0.645 51.125 52.037 -0.445 0.000 0.708 48 A CB 1.544 20.545 19.000 0.002 0.000 1.257 48 A HN 0.846 nan 8.150 nan 0.000 0.414 49 L N 1.946 122.912 121.223 -0.428 0.000 2.441 49 L HA 0.527 4.862 4.340 -0.007 0.000 0.270 49 L C -1.093 175.610 176.870 -0.279 0.000 0.973 49 L CA -0.240 54.450 54.840 -0.249 0.000 0.842 49 L CB 1.821 43.840 42.059 -0.066 0.000 1.239 49 L HN 0.680 nan 8.230 nan 0.000 0.406 50 D N 2.646 122.893 120.400 -0.256 0.000 2.338 50 D HA 0.077 4.712 4.640 -0.007 0.000 0.255 50 D C 1.134 177.362 176.300 -0.119 0.000 1.237 50 D CA 0.489 54.300 54.000 -0.316 0.000 0.883 50 D CB 1.580 42.276 40.800 -0.172 0.000 1.087 50 D HN 0.760 nan 8.370 nan 0.000 0.485 51 T N 1.227 115.710 114.554 -0.118 0.000 3.072 51 T HA -0.108 4.237 4.350 -0.007 0.000 0.266 51 T C 1.581 176.264 174.700 -0.027 0.000 1.127 51 T CA 0.805 62.878 62.100 -0.046 0.000 1.107 51 T CB 0.138 68.987 68.868 -0.031 0.000 0.910 51 T HN 0.387 nan 8.240 nan 0.000 0.513 52 K N 1.460 121.837 120.400 -0.038 0.000 2.044 52 K HA -0.022 4.294 4.320 -0.007 0.000 0.204 52 K C 2.556 179.158 176.600 0.003 0.000 1.049 52 K CA 1.365 57.642 56.287 -0.016 0.000 0.945 52 K CB -0.090 32.397 32.500 -0.021 0.000 0.724 52 K HN 0.478 nan 8.250 nan 0.000 0.440 53 S N -1.495 114.214 115.700 0.014 0.000 2.492 53 S HA 0.167 4.632 4.470 -0.007 0.000 0.218 53 S C 1.388 176.012 174.600 0.041 0.000 1.016 53 S CA 0.491 58.712 58.200 0.034 0.000 0.916 53 S CB 0.532 63.767 63.200 0.058 0.000 0.791 53 S HN 0.544 nan 8.310 nan 0.000 0.513 54 G N 1.556 110.380 108.800 0.040 0.000 2.159 54 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.256 54 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.256 54 G C -0.044 174.901 174.900 0.074 0.000 0.977 54 G CA 0.362 45.492 45.100 0.050 0.000 0.652 54 G HN 0.776 nan 8.290 nan 0.000 0.531 55 K N 0.981 121.447 120.400 0.109 0.000 2.401 55 K HA 0.405 4.720 4.320 -0.007 0.000 0.278 55 K C 0.154 176.870 176.600 0.194 0.000 1.018 55 K CA 0.161 56.534 56.287 0.145 0.000 0.981 55 K CB 0.239 32.856 32.500 0.195 0.000 0.933 55 K HN 0.461 nan 8.250 nan 0.000 0.477 56 E N 2.053 122.304 120.200 0.086 0.000 2.277 56 E HA 0.386 4.732 4.350 -0.007 0.000 0.266 56 E C -1.020 175.553 176.600 -0.044 0.000 0.901 56 E CA -1.079 55.324 56.400 0.005 0.000 0.782 56 E CB 2.344 32.036 29.700 -0.014 0.000 1.228 56 E HN 0.243 nan 8.360 nan 0.000 0.424 60 F N 3.466 123.445 119.950 0.048 0.000 2.689 60 F HA 0.343 4.865 4.527 -0.008 0.000 0.332 60 F C -0.449 175.406 175.800 0.092 0.000 1.209 60 F CA -0.576 57.455 58.000 0.052 0.000 1.028 60 F CB 1.185 40.200 39.000 0.027 0.000 1.291 60 F HN 0.633 nan 8.300 nan 0.000 0.500 61 N N 2.739 121.218 118.700 -0.367 0.000 2.710 61 N HA -0.238 4.497 4.740 -0.007 0.000 0.249 61 N C 1.245 176.804 175.510 0.082 0.000 1.059 61 N CA 1.258 54.210 53.050 -0.163 0.000 0.720 61 N CB -0.932 37.486 38.487 -0.116 0.000 0.983 61 N HN 0.695 nan 8.380 nan 0.000 0.544 62 S N -1.621 114.129 115.700 0.084 0.000 2.515 62 S HA -0.044 4.421 4.470 -0.007 0.000 0.231 62 S C 0.798 175.472 174.600 0.124 0.000 0.987 62 S CA 0.605 58.888 58.200 0.138 0.000 0.936 62 S CB 0.408 63.720 63.200 0.187 0.000 0.766 62 S HN 0.167 nan 8.310 nan 0.000 0.528 63 D N 0.760 121.217 120.400 0.096 0.000 2.462 63 D HA 0.222 4.858 4.640 -0.007 0.000 0.221 63 D C -0.081 176.271 176.300 0.087 0.000 1.173 63 D CA 0.005 54.053 54.000 0.081 0.000 0.831 63 D CB 0.332 41.157 40.800 0.041 0.000 1.001 63 D HN 0.417 nan 8.370 nan 0.000 0.499 64 K N 1.331 121.817 120.400 0.143 0.000 2.172 64 K HA 0.296 4.611 4.320 -0.007 0.000 0.276 64 K C 0.046 176.721 176.600 0.126 0.000 1.013 64 K CA -0.456 55.874 56.287 0.072 0.000 0.913 64 K CB 1.518 34.042 32.500 0.039 0.000 1.055 64 K HN -0.149 nan 8.250 nan 0.000 0.461 65 R N 2.629 123.098 120.500 -0.052 0.000 2.438 65 R HA 0.275 4.611 4.340 -0.007 0.000 0.287 65 R C -0.779 175.343 176.300 -0.297 0.000 1.077 65 R CA 0.029 56.115 56.100 -0.024 0.000 1.034 65 R CB 0.439 30.715 30.300 -0.040 0.000 0.993 65 R HN 0.344 nan 8.270 nan 0.000 0.459 66 F N -0.040 119.810 119.950 -0.167 0.000 2.601 66 F HA 0.391 4.913 4.527 -0.009 0.000 0.309 66 F C 0.047 175.396 175.800 -0.752 0.000 1.089 66 F CA -1.075 56.647 58.000 -0.462 0.000 0.940 66 F CB 1.581 40.318 39.000 -0.439 0.000 1.273 66 F HN 0.499 nan 8.300 nan 0.000 0.450 67 A N 1.365 123.656 122.820 -0.881 0.000 2.488 67 A HA 0.248 4.563 4.320 -0.007 0.000 0.249 67 A C 0.065 177.146 177.584 -0.838 0.000 1.083 67 A CA -0.134 51.410 52.037 -0.823 0.000 0.768 67 A CB -0.397 18.135 19.000 -0.780 0.000 1.017 67 A HN 0.821 nan 8.150 nan 0.000 0.496 68 Y N 1.596 121.515 120.300 -0.635 0.000 2.519 68 Y HA 0.399 4.944 4.550 -0.009 0.000 0.287 68 Y C 1.292 176.931 175.900 -0.435 0.000 1.128 68 Y CA -0.085 57.515 58.100 -0.833 0.000 1.282 68 Y CB -1.406 36.618 38.460 -0.728 0.000 1.027 68 Y HN 1.270 nan 8.280 nan 0.000 0.551 69 A N 0.672 123.430 122.820 -0.103 0.000 5.578 69 A HA -0.375 3.941 4.320 -0.007 0.000 0.312 69 A C 1.856 179.514 177.584 0.123 0.000 1.861 69 A CA 2.345 54.374 52.037 -0.014 0.000 0.719 69 A CB -2.062 16.873 19.000 -0.108 0.000 1.323 69 A HN 0.543 nan 8.150 nan 0.000 0.387 70 S N 0.373 116.101 115.700 0.047 0.000 2.547 70 S HA 0.008 4.473 4.470 -0.007 0.000 0.235 70 S C 1.836 176.495 174.600 0.098 0.000 0.980 70 S CA 1.848 60.091 58.200 0.071 0.000 0.941 70 S CB -0.766 62.455 63.200 0.034 0.000 0.763 70 S HN 1.515 nan 8.310 nan 0.000 0.532 71 T N 0.344 114.960 114.554 0.104 0.000 3.007 71 T HA -0.080 4.265 4.350 -0.007 0.000 0.270 71 T C 1.917 176.795 174.700 0.296 0.000 1.107 71 T CA 1.190 63.387 62.100 0.162 0.000 1.118 71 T CB -0.530 68.404 68.868 0.111 0.000 0.889 71 T HN 0.471 nan 8.240 nan 0.000 0.506 72 S N 1.841 117.677 115.700 0.226 0.000 2.442 72 S HA -0.070 4.396 4.470 -0.007 0.000 0.236 72 S C 1.929 176.566 174.600 0.061 0.000 1.007 72 S CA 0.556 58.807 58.200 0.085 0.000 0.965 72 S CB -0.510 62.636 63.200 -0.091 0.000 0.773 72 S HN 0.601 nan 8.310 nan 0.000 0.504 73 K N 1.538 121.993 120.400 0.093 0.000 2.152 73 K HA 0.023 4.338 4.320 -0.007 0.000 0.206 73 K C 2.460 179.095 176.600 0.059 0.000 1.048 73 K CA 1.165 57.495 56.287 0.071 0.000 0.933 73 K CB -0.515 32.030 32.500 0.075 0.000 0.721 73 K HN 0.539 nan 8.250 nan 0.000 0.447 74 A N 1.468 124.337 122.820 0.081 0.000 1.898 74 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 74 A C 2.096 179.696 177.584 0.027 0.000 1.181 74 A CA 1.094 53.176 52.037 0.075 0.000 0.620 74 A CB -0.433 18.647 19.000 0.134 0.000 0.819 74 A HN 0.145 nan 8.150 nan 0.000 0.442 75 I N 0.153 120.702 120.570 -0.034 0.000 2.142 75 I HA -0.268 3.897 4.170 -0.007 0.000 0.240 75 I C 2.145 178.224 176.117 -0.064 0.000 1.078 75 I CA 1.254 62.483 61.300 -0.118 0.000 1.343 75 I CB -0.457 37.370 38.000 -0.288 0.000 1.046 75 I HN 0.333 nan 8.210 nan 0.000 0.405 76 N N 0.621 119.297 118.700 -0.040 0.000 2.069 76 N HA -0.154 4.582 4.740 -0.007 0.000 0.191 76 N C 1.997 177.517 175.510 0.017 0.000 1.031 76 N CA 1.588 54.631 53.050 -0.010 0.000 0.852 76 N CB -0.525 37.968 38.487 0.009 0.000 1.018 76 N HN 0.211 nan 8.380 nan 0.000 0.423 77 S N 0.937 116.656 115.700 0.031 0.000 2.370 77 S HA -0.082 4.383 4.470 -0.007 0.000 0.226 77 S C 2.109 176.741 174.600 0.053 0.000 1.033 77 S CA 1.222 59.455 58.200 0.054 0.000 1.011 77 S CB -0.332 62.898 63.200 0.050 0.000 0.852 77 S HN 0.531 nan 8.310 nan 0.000 0.457 78 A N 1.252 124.089 122.820 0.029 0.000 1.930 78 A HA -0.008 4.308 4.320 -0.007 0.000 0.217 78 A C 2.057 179.652 177.584 0.018 0.000 1.175 78 A CA 1.055 53.106 52.037 0.024 0.000 0.627 78 A CB -0.665 18.336 19.000 0.002 0.000 0.815 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 I N -0.823 119.748 120.570 0.002 0.000 2.226 79 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 79 I C 2.440 178.567 176.117 0.017 0.000 1.100 79 I CA 1.310 62.610 61.300 -0.001 0.000 1.374 79 I CB -0.285 37.705 38.000 -0.016 0.000 1.057 79 I HN 0.401 nan 8.210 nan 0.000 0.413 80 L N 0.795 122.036 121.223 0.030 0.000 2.083 80 L HA -0.167 4.168 4.340 -0.007 0.000 0.209 80 L C 2.215 179.114 176.870 0.048 0.000 1.083 80 L CA 1.807 56.671 54.840 0.040 0.000 0.752 80 L CB -0.458 41.633 42.059 0.052 0.000 0.899 80 L HN 0.140 nan 8.230 nan 0.000 0.433 81 L N -0.814 120.450 121.223 0.068 0.000 2.275 81 L HA -0.147 4.188 4.340 -0.007 0.000 0.215 81 L C 2.335 179.237 176.870 0.053 0.000 1.119 81 L CA 0.826 55.717 54.840 0.085 0.000 0.790 81 L CB -0.496 41.643 42.059 0.134 0.000 0.919 81 L HN 0.364 nan 8.230 nan 0.000 0.443 82 E N -0.287 119.934 120.200 0.034 0.000 2.268 82 E HA -0.202 4.143 4.350 -0.007 0.000 0.195 82 E C 1.914 178.525 176.600 0.018 0.000 0.995 82 E CA 0.780 57.191 56.400 0.019 0.000 0.836 82 E CB 0.119 29.823 29.700 0.008 0.000 0.763 82 E HN 0.601 nan 8.360 nan 0.000 0.491 83 Q N -0.427 119.385 119.800 0.020 0.000 2.391 83 Q HA 0.095 4.431 4.340 -0.007 0.000 0.211 83 Q C 0.325 176.332 176.000 0.013 0.000 0.908 83 Q CA 0.208 56.020 55.803 0.015 0.000 0.920 83 Q CB 1.307 30.054 28.738 0.015 0.000 1.056 83 Q HN -0.009 nan 8.270 nan 0.000 0.523 88 Y N 2.263 122.516 120.300 -0.079 0.000 2.102 88 Y HA -0.291 4.255 4.550 -0.008 0.000 0.280 88 Y C 1.912 177.733 175.900 -0.132 0.000 1.178 88 Y CA 2.663 60.681 58.100 -0.137 0.000 1.146 88 Y CB -0.039 38.349 38.460 -0.121 0.000 0.968 88 Y HN 0.486 nan 8.280 nan 0.000 0.504 89 N N -0.169 118.506 118.700 -0.042 0.000 2.520 89 N HA -0.145 4.591 4.740 -0.007 0.000 0.185 89 N C 0.947 176.368 175.510 -0.147 0.000 1.068 89 N CA 1.193 54.176 53.050 -0.112 0.000 0.911 89 N CB -0.264 38.215 38.487 -0.013 0.000 0.961 89 N HN 0.323 nan 8.380 nan 0.000 0.446 90 K N 0.240 120.560 120.400 -0.133 0.000 2.372 90 K HA 0.339 4.654 4.320 -0.007 0.000 0.200 90 K C 1.391 177.905 176.600 -0.143 0.000 1.022 90 K CA -0.117 56.105 56.287 -0.108 0.000 1.125 90 K CB 0.339 32.803 32.500 -0.060 0.000 0.855 90 K HN 0.095 nan 8.250 nan 0.000 0.524 91 L N 1.045 122.121 121.223 -0.244 0.000 2.610 91 L HA -0.057 4.278 4.340 -0.007 0.000 0.232 91 L C 1.209 177.956 176.870 -0.206 0.000 1.149 91 L CA 0.746 55.434 54.840 -0.253 0.000 0.872 91 L CB -0.538 41.258 42.059 -0.438 0.000 0.992 91 L HN 0.411 nan 8.230 nan 0.000 0.447 92 N N -0.639 117.951 118.700 -0.184 0.000 2.461 92 N HA -0.091 4.645 4.740 -0.007 0.000 0.188 92 N C 0.989 176.455 175.510 -0.073 0.000 1.134 92 N CA -0.187 52.788 53.050 -0.124 0.000 0.878 92 N CB 0.189 38.608 38.487 -0.113 0.000 0.972 92 N HN 0.126 nan 8.380 nan 0.000 0.456 93 K N 1.799 122.158 120.400 -0.069 0.000 2.485 93 K HA 0.006 4.321 4.320 -0.007 0.000 0.277 93 K C -0.650 175.935 176.600 -0.025 0.000 0.990 93 K CA 0.434 56.698 56.287 -0.038 0.000 0.994 93 K CB 0.597 33.077 32.500 -0.033 0.000 0.906 93 K HN 0.163 nan 8.250 nan 0.000 0.488 94 K N 1.932 122.329 120.400 -0.005 0.000 2.156 94 K HA 0.396 4.712 4.320 -0.007 0.000 0.254 94 K C -0.977 175.637 176.600 0.024 0.000 0.950 94 K CA -0.911 55.383 56.287 0.012 0.000 0.849 94 K CB 2.111 34.630 32.500 0.032 0.000 1.100 94 K HN 0.235 nan 8.250 nan 0.000 0.434 95 V N 2.094 122.021 119.914 0.023 0.000 2.680 95 V HA 0.155 4.271 4.120 -0.007 0.000 0.309 95 V C -0.896 175.234 176.094 0.060 0.000 1.052 95 V CA -0.812 61.509 62.300 0.035 0.000 0.908 95 V CB 1.600 33.425 31.823 0.002 0.000 1.001 95 V HN 0.720 nan 8.190 nan 0.000 0.431 96 H N 5.057 124.134 119.070 0.011 0.000 2.548 96 H HA 0.522 5.074 4.556 -0.006 0.000 0.331 96 H C -0.685 174.656 175.328 0.022 0.000 1.093 96 H CA -0.414 55.648 56.048 0.023 0.000 1.367 96 H CB 0.764 30.538 29.762 0.019 0.000 1.455 96 H HN 0.356 nan 8.280 nan 0.000 0.519 97 I N 5.884 126.055 120.570 -0.665 0.000 2.378 97 I HA 0.208 4.374 4.170 -0.007 0.000 0.291 97 I C 0.102 175.943 176.117 -0.460 0.000 0.992 97 I CA -0.524 60.547 61.300 -0.381 0.000 1.154 97 I CB 0.846 38.751 38.000 -0.157 0.000 1.315 97 I HN 0.829 nan 8.210 nan 0.000 0.448 98 N N 4.546 123.127 118.700 -0.200 0.000 2.545 98 N HA 0.431 5.167 4.740 -0.007 0.000 0.289 98 N C 0.228 175.720 175.510 -0.030 0.000 1.279 98 N CA -0.827 52.181 53.050 -0.071 0.000 0.824 98 N CB 2.023 40.538 38.487 0.045 0.000 1.395 98 N HN 0.260 nan 8.380 nan 0.000 0.526 99 K N -0.378 120.020 120.400 -0.002 0.000 2.152 99 K HA -0.137 4.178 4.320 -0.007 0.000 0.206 99 K C 0.431 177.030 176.600 -0.003 0.000 1.048 99 K CA 1.601 57.888 56.287 -0.000 0.000 0.933 99 K CB -0.176 32.329 32.500 0.008 0.000 0.721 99 K HN 0.478 nan 8.250 nan 0.000 0.447 100 D N 1.004 121.402 120.400 -0.003 0.000 2.264 100 D HA -0.112 4.523 4.640 -0.007 0.000 0.208 100 D C 1.168 177.454 176.300 -0.024 0.000 0.966 100 D CA 0.950 54.944 54.000 -0.011 0.000 0.864 100 D CB -0.073 40.721 40.800 -0.010 0.000 0.933 100 D HN 0.180 nan 8.370 nan 0.000 0.499 101 D N 0.098 120.481 120.400 -0.027 0.000 2.277 101 D HA -0.033 4.602 4.640 -0.007 0.000 0.208 101 D C 0.805 177.094 176.300 -0.018 0.000 0.962 101 D CA 0.154 54.133 54.000 -0.036 0.000 0.865 101 D CB 0.634 41.409 40.800 -0.042 0.000 0.939 101 D HN 0.181 nan 8.370 nan 0.000 0.510 102 I N 2.735 123.301 120.570 -0.007 0.000 2.452 102 I HA 0.036 4.201 4.170 -0.007 0.000 0.287 102 I C 0.813 176.943 176.117 0.021 0.000 1.079 102 I CA -0.204 61.101 61.300 0.008 0.000 1.387 102 I CB 0.310 38.315 38.000 0.008 0.000 1.404 102 I HN -0.250 nan 8.210 nan 0.000 0.522 103 V N 3.630 123.568 119.914 0.039 0.000 3.158 103 V HA 0.921 5.036 4.120 -0.007 0.000 0.315 103 V C 0.381 176.520 176.094 0.075 0.000 1.148 103 V CA -1.169 61.169 62.300 0.063 0.000 1.042 103 V CB 1.361 33.235 31.823 0.084 0.000 1.101 103 V HN 0.780 nan 8.190 nan 0.000 0.448 104 A N -0.093 122.789 122.820 0.103 0.000 2.448 104 A HA 0.505 4.820 4.320 -0.007 0.000 0.239 104 A C -0.054 177.650 177.584 0.200 0.000 1.080 104 A CA 0.307 52.407 52.037 0.105 0.000 0.779 104 A CB -1.006 18.097 19.000 0.171 0.000 1.026 104 A HN 1.691 nan 8.150 nan 0.000 0.499 105 Y N -0.196 120.123 120.300 0.031 0.000 3.057 105 Y HA -0.176 4.384 4.550 0.017 0.000 0.192 105 Y C 0.602 176.528 175.900 0.043 0.000 1.448 105 Y CA 1.077 59.199 58.100 0.035 0.000 1.065 105 Y CB -1.945 36.534 38.460 0.033 0.000 1.369 105 Y HN 0.508 nan 8.280 nan 0.000 0.460 106 S N 0.738 116.486 115.700 0.079 0.000 2.060 106 S HA 0.186 4.652 4.470 -0.007 0.000 0.156 106 S C -1.134 173.481 174.600 0.025 0.000 1.690 106 S CA -0.661 57.581 58.200 0.070 0.000 1.238 106 S CB 0.991 64.224 63.200 0.055 0.000 1.150 106 S HN 0.285 nan 8.310 nan 0.000 0.437 107 P HA -0.097 nan 4.420 nan 0.000 0.219 107 P C 1.019 178.274 177.300 -0.074 0.000 1.146 107 P CA 1.002 64.082 63.100 -0.032 0.000 0.808 107 P CB 0.116 31.806 31.700 -0.017 0.000 0.779 108 I N -1.269 119.257 120.570 -0.074 0.000 2.556 108 I HA -0.033 4.132 4.170 -0.007 0.000 0.251 108 I C 2.479 178.665 176.117 0.115 0.000 1.105 108 I CA 0.511 61.784 61.300 -0.046 0.000 1.436 108 I CB -1.295 36.643 38.000 -0.103 0.000 1.139 108 I HN -0.078 nan 8.210 nan 0.000 0.438 109 L N 1.551 122.814 121.223 0.067 0.000 2.201 109 L HA -0.151 4.185 4.340 -0.007 0.000 0.212 109 L C 2.491 179.444 176.870 0.138 0.000 1.105 109 L CA 1.510 56.407 54.840 0.094 0.000 0.775 109 L CB -0.965 41.090 42.059 -0.007 0.000 0.913 109 L HN 0.460 nan 8.230 nan 0.000 0.440 110 E N -0.596 119.647 120.200 0.072 0.000 2.267 110 E HA -0.215 4.131 4.350 -0.007 0.000 0.197 110 E C 1.535 178.159 176.600 0.040 0.000 0.998 110 E CA 0.870 57.294 56.400 0.040 0.000 0.830 110 E CB -0.129 29.574 29.700 0.005 0.000 0.751 110 E HN 0.223 nan 8.360 nan 0.000 0.491 111 K N -0.035 120.399 120.400 0.057 0.000 2.486 111 K HA -0.028 4.287 4.320 -0.007 0.000 0.194 111 K C 0.496 177.029 176.600 -0.111 0.000 1.033 111 K CA 0.586 56.846 56.287 -0.045 0.000 1.004 111 K CB 0.098 32.531 32.500 -0.111 0.000 0.798 111 K HN 0.349 nan 8.250 nan 0.000 0.495 112 Y N 0.341 120.612 120.300 -0.049 0.000 2.485 112 Y HA 0.080 4.624 4.550 -0.011 0.000 0.260 112 Y C 0.561 176.414 175.900 -0.078 0.000 1.173 112 Y CA -0.576 57.490 58.100 -0.057 0.000 1.252 112 Y CB 0.355 38.778 38.460 -0.061 0.000 1.123 112 Y HN -0.350 nan 8.280 nan 0.000 0.524 113 V N 1.057 120.999 119.914 0.047 0.000 2.557 113 V HA 0.103 4.218 4.120 -0.007 0.000 0.301 113 V C 1.298 177.389 176.094 -0.004 0.000 1.026 113 V CA 1.508 63.807 62.300 -0.001 0.000 1.137 113 V CB -0.007 31.817 31.823 0.001 0.000 0.917 113 V HN 0.733 nan 8.190 nan 0.000 0.484 114 G N 4.108 112.892 108.800 -0.026 0.000 2.148 114 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.254 114 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.254 114 G C 0.059 175.054 174.900 0.159 0.000 0.981 114 G CA 0.562 45.719 45.100 0.095 0.000 0.670 114 G HN 0.658 nan 8.290 nan 0.000 0.528 115 K N -0.156 120.265 120.400 0.034 0.000 2.378 115 K HA 0.615 4.930 4.320 -0.007 0.000 0.244 115 K C -1.063 175.617 176.600 0.133 0.000 1.039 115 K CA -1.082 55.276 56.287 0.117 0.000 0.863 115 K CB 1.365 33.904 32.500 0.064 0.000 1.326 115 K HN 0.045 nan 8.250 nan 0.000 0.460 116 D N 0.868 121.392 120.400 0.206 0.000 2.217 116 D HA 0.426 5.062 4.640 -0.007 0.000 0.248 116 D C -0.747 175.676 176.300 0.204 0.000 1.008 116 D CA -0.313 53.794 54.000 0.179 0.000 0.914 116 D CB 1.828 42.724 40.800 0.158 0.000 1.182 116 D HN 0.320 nan 8.370 nan 0.000 0.451 117 I N 0.133 120.739 120.570 0.061 0.000 2.769 117 I HA 0.216 4.382 4.170 -0.007 0.000 0.298 117 I C -0.070 176.018 176.117 -0.047 0.000 1.128 117 I CA -0.501 60.766 61.300 -0.054 0.000 1.031 117 I CB 2.030 39.734 38.000 -0.494 0.000 1.235 117 I HN 0.372 nan 8.210 nan 0.000 0.423 118 T N 4.038 118.573 114.554 -0.032 0.000 2.868 118 T HA 0.292 4.638 4.350 -0.007 0.000 0.292 118 T C 1.305 175.976 174.700 -0.048 0.000 1.028 118 T CA -0.606 61.473 62.100 -0.035 0.000 1.059 118 T CB 1.118 69.964 68.868 -0.036 0.000 0.991 118 T HN 0.591 nan 8.240 nan 0.000 0.531 119 L N 0.627 121.824 121.223 -0.045 0.000 2.131 119 L HA -0.062 4.274 4.340 -0.007 0.000 0.210 119 L C 2.938 179.809 176.870 0.002 0.000 1.092 119 L CA 1.519 56.344 54.840 -0.024 0.000 0.759 119 L CB -0.601 41.439 42.059 -0.031 0.000 0.903 119 L HN 0.830 nan 8.230 nan 0.000 0.435 120 K N 0.534 120.903 120.400 -0.053 0.000 2.002 120 K HA -0.191 4.125 4.320 -0.007 0.000 0.209 120 K C 2.175 178.865 176.600 0.151 0.000 1.048 120 K CA 1.493 57.766 56.287 -0.024 0.000 0.930 120 K CB -0.126 32.255 32.500 -0.198 0.000 0.714 120 K HN 0.250 nan 8.250 nan 0.000 0.438 121 A N 1.043 123.901 122.820 0.062 0.000 1.933 121 A HA -0.103 4.212 4.320 -0.007 0.000 0.218 121 A C 2.108 179.710 177.584 0.030 0.000 1.175 121 A CA 1.173 53.248 52.037 0.063 0.000 0.628 121 A CB -0.566 18.441 19.000 0.011 0.000 0.814 121 A HN 0.329 nan 8.150 nan 0.000 0.444 122 L N -0.560 120.657 121.223 -0.011 0.000 2.012 122 L HA -0.207 4.129 4.340 -0.007 0.000 0.210 122 L C 2.503 179.411 176.870 0.063 0.000 1.073 122 L CA 1.526 56.357 54.840 -0.015 0.000 0.748 122 L CB -0.448 41.601 42.059 -0.017 0.000 0.891 122 L HN 0.394 nan 8.230 nan 0.000 0.431 123 I N -0.569 120.076 120.570 0.126 0.000 2.252 123 I HA -0.266 3.899 4.170 -0.007 0.000 0.245 123 I C 2.413 178.593 176.117 0.106 0.000 1.102 123 I CA 1.243 62.631 61.300 0.147 0.000 1.385 123 I CB -0.321 37.848 38.000 0.282 0.000 1.064 123 I HN 0.306 nan 8.210 nan 0.000 0.414 124 E N 1.070 121.369 120.200 0.165 0.000 2.085 124 E HA -0.231 4.114 4.350 -0.007 0.000 0.194 124 E C 2.340 179.040 176.600 0.166 0.000 0.994 124 E CA 1.392 57.866 56.400 0.123 0.000 0.801 124 E CB -0.198 29.622 29.700 0.201 0.000 0.743 124 E HN 0.526 nan 8.360 nan 0.000 0.453 125 A N 0.837 123.762 122.820 0.175 0.000 1.898 125 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 125 A C 2.278 179.984 177.584 0.203 0.000 1.181 125 A CA 1.647 53.822 52.037 0.229 0.000 0.620 125 A CB -0.597 18.451 19.000 0.079 0.000 0.819 125 A HN 0.200 nan 8.150 nan 0.000 0.442 126 S N -1.072 114.700 115.700 0.120 0.000 2.359 126 S HA -0.156 4.310 4.470 -0.007 0.000 0.224 126 S C 2.066 176.713 174.600 0.079 0.000 1.035 126 S CA 1.902 60.161 58.200 0.098 0.000 1.018 126 S CB -0.328 62.917 63.200 0.075 0.000 0.876 126 S HN 0.420 nan 8.310 nan 0.000 0.448 127 M N 0.477 120.103 119.600 0.043 0.000 2.287 127 M HA 0.066 4.542 4.480 -0.007 0.000 0.266 127 M C 2.121 178.396 176.300 -0.041 0.000 1.079 127 M CA 1.204 56.500 55.300 -0.006 0.000 1.146 127 M CB -1.872 30.690 32.600 -0.062 0.000 1.374 127 M HN 0.280 nan 8.290 nan 0.000 0.435 128 T N -1.111 113.406 114.554 -0.062 0.000 2.976 128 T HA -0.006 4.340 4.350 -0.007 0.000 0.257 128 T C 0.985 175.443 174.700 -0.403 0.000 1.051 128 T CA 0.906 62.849 62.100 -0.262 0.000 1.141 128 T CB -0.049 68.595 68.868 -0.373 0.000 0.881 128 T HN 0.292 nan 8.240 nan 0.000 0.461 129 Y N 0.494 120.816 120.300 0.035 0.000 2.557 129 Y HA 0.479 5.023 4.550 -0.010 0.000 0.247 129 Y C 1.259 177.194 175.900 0.057 0.000 1.164 129 Y CA -0.727 57.402 58.100 0.049 0.000 1.218 129 Y CB 0.293 38.786 38.460 0.056 0.000 1.210 129 Y HN -0.015 nan 8.280 nan 0.000 0.529 130 S N 1.788 117.574 115.700 0.144 0.000 3.549 130 S HA -0.235 4.230 4.470 -0.007 0.000 0.366 130 S C -0.044 174.644 174.600 0.147 0.000 1.012 130 S CA 0.609 58.878 58.200 0.115 0.000 1.141 130 S CB -1.210 62.035 63.200 0.075 0.000 0.910 130 S HN 0.586 nan 8.310 nan 0.000 0.471 131 D N 0.699 121.199 120.400 0.167 0.000 2.371 131 D HA 0.102 4.737 4.640 -0.007 0.000 0.256 131 D C 1.267 177.638 176.300 0.118 0.000 1.193 131 D CA -0.211 53.876 54.000 0.144 0.000 0.881 131 D CB 0.399 41.269 40.800 0.117 0.000 1.143 131 D HN 0.374 nan 8.370 nan 0.000 0.473 132 N N 2.231 121.008 118.700 0.128 0.000 2.216 132 N HA -0.102 4.633 4.740 -0.007 0.000 0.183 132 N C 1.527 177.101 175.510 0.107 0.000 1.017 132 N CA 0.878 54.001 53.050 0.122 0.000 0.861 132 N CB -0.103 38.467 38.487 0.139 0.000 0.986 132 N HN 0.434 nan 8.380 nan 0.000 0.428 133 T N 0.983 115.587 114.554 0.084 0.000 2.821 133 T HA -0.013 4.333 4.350 -0.007 0.000 0.267 133 T C 1.961 176.688 174.700 0.044 0.000 1.046 133 T CA 1.165 63.298 62.100 0.056 0.000 1.139 133 T CB -0.203 68.683 68.868 0.029 0.000 0.871 133 T HN 0.306 nan 8.240 nan 0.000 0.454 134 A N 2.109 124.954 122.820 0.041 0.000 1.877 134 A HA -0.157 4.159 4.320 -0.007 0.000 0.216 134 A C 2.174 179.794 177.584 0.060 0.000 1.186 134 A CA 2.036 54.090 52.037 0.028 0.000 0.620 134 A CB -0.869 18.152 19.000 0.035 0.000 0.822 134 A HN 0.513 nan 8.150 nan 0.000 0.443 135 N N 0.386 119.137 118.700 0.085 0.000 2.120 135 N HA -0.167 4.569 4.740 -0.007 0.000 0.188 135 N C 1.435 177.027 175.510 0.137 0.000 1.024 135 N CA 1.920 55.031 53.050 0.101 0.000 0.852 135 N CB -0.374 38.177 38.487 0.106 0.000 1.003 135 N HN 0.429 nan 8.380 nan 0.000 0.424 136 N N 0.287 119.089 118.700 0.169 0.000 2.104 136 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 136 N C 1.421 177.042 175.510 0.185 0.000 1.024 136 N CA 0.914 54.121 53.050 0.262 0.000 0.853 136 N CB -0.317 38.279 38.487 0.183 0.000 1.008 136 N HN 0.234 nan 8.380 nan 0.000 0.424 137 K N 0.801 121.257 120.400 0.092 0.000 2.148 137 K HA 0.141 4.456 4.320 -0.007 0.000 0.204 137 K C 1.878 178.520 176.600 0.071 0.000 1.050 137 K CA 0.451 56.772 56.287 0.056 0.000 0.942 137 K CB -0.228 32.277 32.500 0.009 0.000 0.724 137 K HN 0.187 nan 8.250 nan 0.000 0.446 138 I N -0.149 120.469 120.570 0.079 0.000 2.286 138 I HA -0.231 3.934 4.170 -0.007 0.000 0.245 138 I C 1.865 178.033 176.117 0.085 0.000 1.104 138 I CA 0.967 62.310 61.300 0.072 0.000 1.397 138 I CB -0.118 37.923 38.000 0.069 0.000 1.072 138 I HN 0.086 nan 8.210 nan 0.000 0.417 139 I N 0.444 121.086 120.570 0.120 0.000 2.226 139 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 139 I C 2.491 178.702 176.117 0.157 0.000 1.100 139 I CA 1.175 62.549 61.300 0.123 0.000 1.374 139 I CB -0.385 37.693 38.000 0.130 0.000 1.057 139 I HN 0.148 nan 8.210 nan 0.000 0.413 140 K N 0.551 121.068 120.400 0.195 0.000 2.057 140 K HA -0.168 4.147 4.320 -0.007 0.000 0.207 140 K C 1.977 178.629 176.600 0.086 0.000 1.049 140 K CA 1.252 57.625 56.287 0.143 0.000 0.931 140 K CB -0.411 32.143 32.500 0.091 0.000 0.714 140 K HN 0.292 nan 8.250 nan 0.000 0.440 141 E N 0.840 121.081 120.200 0.069 0.000 2.110 141 E HA -0.109 4.236 4.350 -0.007 0.000 0.193 141 E C 2.131 178.757 176.600 0.044 0.000 0.988 141 E CA 0.737 57.165 56.400 0.047 0.000 0.804 141 E CB -0.219 29.504 29.700 0.038 0.000 0.745 141 E HN 0.344 nan 8.360 nan 0.000 0.458 142 I N -0.495 120.105 120.570 0.049 0.000 2.493 142 I HA -0.152 4.013 4.170 -0.007 0.000 0.254 142 I C 1.482 177.622 176.117 0.038 0.000 1.160 142 I CA 1.141 62.463 61.300 0.038 0.000 1.445 142 I CB 0.026 38.045 38.000 0.032 0.000 1.086 142 I HN 0.244 nan 8.210 nan 0.000 0.433 143 G N 0.267 109.099 108.800 0.053 0.000 2.173 143 G HA2 0.122 4.077 3.960 -0.007 0.000 0.142 143 G HA3 0.122 4.077 3.960 -0.007 0.000 0.142 143 G C 0.443 175.386 174.900 0.072 0.000 1.019 143 G CA -0.424 44.708 45.100 0.054 0.000 0.699 143 G HN 0.893 nan 8.290 nan 0.000 0.495 144 G N -0.923 107.937 108.800 0.100 0.000 2.555 144 G HA2 0.159 4.114 3.960 -0.007 0.000 0.686 144 G HA3 0.159 4.114 3.960 -0.007 0.000 0.686 144 G C 0.613 175.539 174.900 0.044 0.000 1.275 144 G CA -0.252 44.928 45.100 0.133 0.000 0.871 144 G HN 0.733 nan 8.290 nan 0.000 0.603 145 I N 0.327 120.891 120.570 -0.010 0.000 2.264 145 I HA -0.127 4.039 4.170 -0.007 0.000 0.248 145 I C 2.726 178.827 176.117 -0.027 0.000 1.111 145 I CA 2.299 63.538 61.300 -0.102 0.000 1.382 145 I CB -0.845 37.060 38.000 -0.158 0.000 1.060 145 I HN 0.753 nan 8.210 nan 0.000 0.418 146 K N 0.968 121.374 120.400 0.010 0.000 2.063 146 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 146 K C 2.102 178.708 176.600 0.011 0.000 1.048 146 K CA 1.251 57.548 56.287 0.016 0.000 0.928 146 K CB 0.142 32.659 32.500 0.029 0.000 0.713 146 K HN 0.076 nan 8.250 nan 0.000 0.442 147 K N 0.294 120.703 120.400 0.014 0.000 2.148 147 K HA -0.060 4.255 4.320 -0.007 0.000 0.204 147 K C 2.043 178.642 176.600 -0.002 0.000 1.050 147 K CA 0.768 57.061 56.287 0.010 0.000 0.942 147 K CB -0.170 32.341 32.500 0.019 0.000 0.724 147 K HN 0.051 nan 8.250 nan 0.000 0.446 148 V N 1.825 121.732 119.914 -0.011 0.000 2.343 148 V HA -0.214 3.902 4.120 -0.007 0.000 0.247 148 V C 2.407 178.487 176.094 -0.022 0.000 1.051 148 V CA 1.566 63.851 62.300 -0.025 0.000 1.036 148 V CB -0.326 31.472 31.823 -0.042 0.000 0.654 148 V HN 0.296 nan 8.190 nan 0.000 0.451 149 K N -0.333 120.060 120.400 -0.012 0.000 2.063 149 K HA -0.271 4.045 4.320 -0.007 0.000 0.208 149 K C 2.293 178.891 176.600 -0.003 0.000 1.048 149 K CA 1.941 58.226 56.287 -0.002 0.000 0.928 149 K CB -0.179 32.325 32.500 0.007 0.000 0.713 149 K HN 0.548 nan 8.250 nan 0.000 0.442 150 Q N 0.675 120.473 119.800 -0.002 0.000 2.084 150 Q HA -0.220 4.116 4.340 -0.007 0.000 0.202 150 Q C 2.124 178.119 176.000 -0.008 0.000 0.978 150 Q CA 1.525 57.327 55.803 -0.002 0.000 0.844 150 Q CB 0.005 28.744 28.738 0.002 0.000 0.898 150 Q HN 0.035 nan 8.270 nan 0.000 0.426 151 R N -0.185 120.307 120.500 -0.013 0.000 2.092 151 R HA -0.101 4.234 4.340 -0.007 0.000 0.231 151 R C 2.025 178.307 176.300 -0.029 0.000 1.119 151 R CA 1.011 57.099 56.100 -0.020 0.000 0.970 151 R CB -0.505 29.781 30.300 -0.024 0.000 0.864 151 R HN 0.285 nan 8.270 nan 0.000 0.440 152 L N 0.961 122.164 121.223 -0.034 0.000 2.017 152 L HA -0.096 4.239 4.340 -0.007 0.000 0.208 152 L C 1.880 178.734 176.870 -0.026 0.000 1.073 152 L CA 1.875 56.690 54.840 -0.041 0.000 0.745 152 L CB -0.809 41.228 42.059 -0.036 0.000 0.894 152 L HN 0.181 nan 8.230 nan 0.000 0.432 153 K N -0.485 119.907 120.400 -0.014 0.000 2.103 153 K HA -0.200 4.115 4.320 -0.007 0.000 0.207 153 K C 1.886 178.480 176.600 -0.011 0.000 1.048 153 K CA 1.547 57.829 56.287 -0.008 0.000 0.930 153 K CB -0.103 32.396 32.500 -0.002 0.000 0.716 153 K HN 0.434 nan 8.250 nan 0.000 0.444 154 E N 0.589 120.782 120.200 -0.013 0.000 2.150 154 E HA -0.135 4.210 4.350 -0.007 0.000 0.193 154 E C 1.519 178.109 176.600 -0.016 0.000 0.985 154 E CA 0.763 57.155 56.400 -0.012 0.000 0.814 154 E CB 0.001 29.694 29.700 -0.011 0.000 0.752 154 E HN 0.253 nan 8.360 nan 0.000 0.466 155 L N -0.154 121.055 121.223 -0.024 0.000 2.627 155 L HA 0.142 4.478 4.340 -0.007 0.000 0.233 155 L C 1.112 177.965 176.870 -0.029 0.000 1.144 155 L CA 0.229 55.051 54.840 -0.030 0.000 0.892 155 L CB 0.017 42.049 42.059 -0.045 0.000 1.039 155 L HN 0.232 nan 8.230 nan 0.000 0.442 156 G N 0.241 109.028 108.800 -0.022 0.000 2.160 156 G HA2 -0.269 3.686 3.960 -0.007 0.000 0.244 156 G HA3 -0.269 3.686 3.960 -0.007 0.000 0.244 156 G C -0.155 174.732 174.900 -0.021 0.000 1.022 156 G CA 0.117 45.206 45.100 -0.018 0.000 0.741 156 G HN 0.355 nan 8.290 nan 0.000 0.508 157 D N 0.298 120.685 120.400 -0.022 0.000 2.427 157 D HA 0.444 5.080 4.640 -0.007 0.000 0.226 157 D C 1.183 177.485 176.300 0.002 0.000 1.076 157 D CA -0.646 53.344 54.000 -0.017 0.000 0.849 157 D CB 0.652 41.432 40.800 -0.034 0.000 1.052 157 D HN 0.461 nan 8.370 nan 0.000 0.515 158 K N 1.756 122.163 120.400 0.011 0.000 2.440 158 K HA 0.209 4.525 4.320 -0.007 0.000 0.206 158 K C 0.293 176.915 176.600 0.036 0.000 1.025 158 K CA -0.186 56.113 56.287 0.020 0.000 1.135 158 K CB 0.752 33.260 32.500 0.014 0.000 0.856 158 K HN 0.110 nan 8.250 nan 0.000 0.502 159 V N 0.132 120.077 119.914 0.051 0.000 2.721 159 V HA 0.015 4.131 4.120 -0.007 0.000 0.236 159 V C 0.486 176.660 176.094 0.133 0.000 1.116 159 V CA 0.472 62.821 62.300 0.082 0.000 1.148 159 V CB 0.411 32.285 31.823 0.085 0.000 0.886 159 V HN 0.304 nan 8.190 nan 0.000 0.490 160 T N 3.111 117.764 114.554 0.164 0.000 2.822 160 T HA 0.002 4.347 4.350 -0.007 0.000 0.288 160 T C 0.179 175.011 174.700 0.220 0.000 0.991 160 T CA 0.774 63.033 62.100 0.266 0.000 1.176 160 T CB -0.345 68.632 68.868 0.182 0.000 0.951 160 T HN 0.375 nan 8.240 nan 0.000 0.526 161 N N 4.828 123.703 118.700 0.292 0.000 2.904 161 N HA 0.273 5.008 4.740 -0.007 0.000 0.257 161 N C -2.753 172.878 175.510 0.202 0.000 1.363 161 N CA -2.128 51.032 53.050 0.183 0.000 0.856 161 N CB 0.927 39.478 38.487 0.108 0.000 1.166 161 N HN 0.241 nan 8.380 nan 0.000 0.499 162 P HA 0.099 nan 4.420 nan 0.000 0.282 162 P C 0.001 177.340 177.300 0.065 0.000 1.262 162 P CA -0.171 63.038 63.100 0.181 0.000 0.773 162 P CB 2.135 33.903 31.700 0.112 0.000 0.879 163 V N 3.666 123.606 119.914 0.044 0.000 3.251 163 V HA 0.195 4.311 4.120 -0.007 0.000 0.239 163 V C 1.068 177.170 176.094 0.013 0.000 1.332 163 V CA 0.816 63.130 62.300 0.023 0.000 1.224 163 V CB -0.038 31.804 31.823 0.032 0.000 1.004 163 V HN 0.439 nan 8.190 nan 0.000 0.464 164 R N -1.412 119.102 120.500 0.023 0.000 2.873 164 R HA 0.611 4.947 4.340 -0.007 0.000 0.264 164 R C -1.342 174.971 176.300 0.022 0.000 1.026 164 R CA -0.571 55.567 56.100 0.064 0.000 1.002 164 R CB 1.444 31.814 30.300 0.116 0.000 1.174 164 R HN 0.135 nan 8.270 nan 0.000 0.488 165 Y N -0.139 120.214 120.300 0.089 0.000 2.418 165 Y HA 0.122 4.667 4.550 -0.009 0.000 0.327 165 Y C 0.728 176.685 175.900 0.095 0.000 1.309 165 Y CA -0.130 58.024 58.100 0.089 0.000 1.423 165 Y CB 0.723 39.227 38.460 0.073 0.000 1.423 165 Y HN 0.354 nan 8.280 nan 0.000 0.532 166 D N 0.644 121.213 120.400 0.281 0.000 2.339 166 D HA 0.061 4.696 4.640 -0.007 0.000 0.245 166 D C 0.588 177.000 176.300 0.187 0.000 1.115 166 D CA 0.324 54.436 54.000 0.187 0.000 0.917 166 D CB 1.267 42.161 40.800 0.157 0.000 1.192 166 D HN 0.540 nan 8.370 nan 0.000 0.428 167 I N 1.244 121.912 120.570 0.162 0.000 3.728 167 I HA -0.083 4.083 4.170 -0.007 0.000 0.307 167 I C 1.628 177.821 176.117 0.126 0.000 1.276 167 I CA 0.206 61.577 61.300 0.118 0.000 1.285 167 I CB 0.199 38.261 38.000 0.105 0.000 1.038 167 I HN 0.345 nan 8.210 nan 0.000 0.445 168 E N 0.763 121.102 120.200 0.232 0.000 2.187 168 E HA -0.270 4.075 4.350 -0.007 0.000 0.199 168 E C 2.078 178.832 176.600 0.257 0.000 1.004 168 E CA 1.716 58.320 56.400 0.340 0.000 0.813 168 E CB -0.272 29.581 29.700 0.256 0.000 0.736 168 E HN 0.567 nan 8.360 nan 0.000 0.468 169 L N -0.510 120.805 121.223 0.153 0.000 2.353 169 L HA -0.125 4.210 4.340 -0.007 0.000 0.220 169 L C 1.754 178.644 176.870 0.034 0.000 1.133 169 L CA 1.365 56.259 54.840 0.091 0.000 0.798 169 L CB -0.235 41.877 42.059 0.087 0.000 0.922 169 L HN -0.101 nan 8.230 nan 0.000 0.445 170 Q N -0.548 119.244 119.800 -0.013 0.000 2.451 170 Q HA 0.051 4.386 4.340 -0.007 0.000 0.206 170 Q C -0.042 175.877 176.000 -0.136 0.000 0.947 170 Q CA 0.482 56.213 55.803 -0.119 0.000 0.937 170 Q CB -0.255 28.352 28.738 -0.219 0.000 1.025 170 Q HN 0.599 nan 8.270 nan 0.000 0.511 171 Y N 1.002 121.334 120.300 0.054 0.000 2.632 171 Y HA 0.055 4.596 4.550 -0.014 0.000 0.336 171 Y C -0.035 175.925 175.900 0.100 0.000 1.237 171 Y CA -1.013 57.128 58.100 0.068 0.000 1.595 171 Y CB -0.592 37.893 38.460 0.042 0.000 1.508 171 Y HN 0.015 nan 8.280 nan 0.000 0.480 172 Y N 1.794 122.152 120.300 0.097 0.000 2.309 172 Y HA 0.466 5.010 4.550 -0.010 0.000 0.327 172 Y C -0.087 175.883 175.900 0.115 0.000 1.172 172 Y CA -0.790 57.340 58.100 0.050 0.000 1.280 172 Y CB 1.184 39.646 38.460 0.003 0.000 1.234 172 Y HN 0.315 nan 8.280 nan 0.000 0.512 173 S N 6.674 121.929 115.700 -0.743 0.000 2.614 173 S HA 0.420 4.886 4.470 -0.007 0.000 0.288 173 S C -2.240 171.678 174.600 -1.136 0.000 1.137 173 S CA -1.596 56.105 58.200 -0.831 0.000 0.992 173 S CB 1.625 64.640 63.200 -0.308 0.000 1.026 173 S HN 0.551 nan 8.310 nan 0.000 0.486 174 P HA -0.081 nan 4.420 nan 0.000 0.217 174 P C 0.616 177.683 177.300 -0.388 0.000 1.148 174 P CA 1.226 63.899 63.100 -0.712 0.000 0.828 174 P CB 0.110 31.416 31.700 -0.656 0.000 0.783 175 K N -1.085 119.111 120.400 -0.340 0.000 2.504 175 K HA 0.084 4.400 4.320 -0.007 0.000 0.195 175 K C 0.911 177.419 176.600 -0.152 0.000 1.036 175 K CA 0.370 56.536 56.287 -0.201 0.000 0.984 175 K CB -0.024 32.384 32.500 -0.154 0.000 0.788 175 K HN 0.081 nan 8.250 nan 0.000 0.488 176 S N 0.106 115.704 115.700 -0.170 0.000 2.536 176 S HA 0.281 4.747 4.470 -0.007 0.000 0.298 176 S C 0.080 174.646 174.600 -0.057 0.000 1.083 176 S CA -0.842 57.300 58.200 -0.097 0.000 0.995 176 S CB 1.539 64.691 63.200 -0.080 0.000 1.058 176 S HN 0.007 nan 8.310 nan 0.000 0.488 177 K N 1.495 121.876 120.400 -0.032 0.000 2.404 177 K HA 0.168 4.484 4.320 -0.007 0.000 0.194 177 K C -0.062 176.531 176.600 -0.012 0.000 1.023 177 K CA 0.126 56.405 56.287 -0.013 0.000 1.094 177 K CB 0.108 32.604 32.500 -0.007 0.000 0.841 177 K HN 0.442 nan 8.250 nan 0.000 0.523 178 K N 2.381 122.774 120.400 -0.012 0.000 2.472 178 K HA -0.080 4.236 4.320 -0.007 0.000 0.280 178 K C -0.469 176.089 176.600 -0.070 0.000 1.028 178 K CA 0.552 56.831 56.287 -0.013 0.000 1.045 178 K CB 0.212 32.715 32.500 0.005 0.000 0.902 178 K HN 0.207 nan 8.250 nan 0.000 0.478 179 D N 1.216 121.558 120.400 -0.097 0.000 2.708 179 D HA -0.163 4.473 4.640 -0.007 0.000 0.236 179 D C -0.121 175.644 176.300 -0.892 0.000 1.146 179 D CA 1.395 55.178 54.000 -0.361 0.000 0.662 179 D CB -1.360 39.283 40.800 -0.262 0.000 1.059 179 D HN 0.739 nan 8.370 nan 0.000 0.428 180 T N -3.912 110.366 114.554 -0.461 0.000 2.916 180 T HA 0.727 5.073 4.350 -0.007 0.000 0.292 180 T C -0.197 174.530 174.700 0.045 0.000 1.064 180 T CA -0.602 61.273 62.100 -0.375 0.000 1.011 180 T CB 3.245 72.025 68.868 -0.146 0.000 1.152 180 T HN 0.080 nan 8.240 nan 0.000 0.510 181 S N -0.334 115.477 115.700 0.185 0.000 2.688 181 S HA 0.773 5.239 4.470 -0.007 0.000 0.275 181 S C -0.904 173.952 174.600 0.427 0.000 1.175 181 S CA -0.440 58.004 58.200 0.406 0.000 0.818 181 S CB 1.342 64.978 63.200 0.727 0.000 1.157 181 S HN 1.335 nan 8.310 nan 0.000 0.482 182 T N 0.459 115.253 114.554 0.401 0.000 2.929 182 T HA 0.582 4.927 4.350 -0.007 0.000 0.284 182 T C -2.319 172.573 174.700 0.320 0.000 1.014 182 T CA -1.774 60.551 62.100 0.374 0.000 1.051 182 T CB 1.117 70.108 68.868 0.205 0.000 1.028 182 T HN 0.283 nan 8.240 nan 0.000 0.485 183 P HA -0.105 nan 4.420 nan 0.000 0.216 183 P C 1.642 178.902 177.300 -0.067 0.000 1.153 183 P CA 1.661 64.662 63.100 -0.165 0.000 0.858 183 P CB -0.198 31.420 31.700 -0.137 0.000 0.789 184 A N -0.269 122.502 122.820 -0.082 0.000 1.873 184 A HA -0.087 4.228 4.320 -0.007 0.000 0.215 184 A C 2.320 179.653 177.584 -0.419 0.000 1.186 184 A CA 2.076 53.824 52.037 -0.483 0.000 0.616 184 A CB -1.600 17.255 19.000 -0.242 0.000 0.823 184 A HN 0.187 nan 8.150 nan 0.000 0.442 185 A N -1.409 121.342 122.820 -0.115 0.000 1.877 185 A HA -0.044 4.271 4.320 -0.007 0.000 0.216 185 A C 2.073 179.655 177.584 -0.004 0.000 1.186 185 A CA 1.570 53.581 52.037 -0.043 0.000 0.620 185 A CB -0.729 18.313 19.000 0.070 0.000 0.822 185 A HN 0.548 nan 8.150 nan 0.000 0.443 186 F N 0.799 120.718 119.950 -0.052 0.000 2.134 186 F HA -0.019 4.504 4.527 -0.007 0.000 0.299 186 F C 2.435 178.176 175.800 -0.098 0.000 1.097 186 F CA 1.528 59.516 58.000 -0.021 0.000 1.264 186 F CB -0.488 38.582 39.000 0.116 0.000 1.001 186 F HN 0.247 nan 8.300 nan 0.000 0.479 187 G N -0.340 108.475 108.800 0.025 0.000 2.402 187 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.216 187 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.216 187 G C 1.691 176.553 174.900 -0.064 0.000 1.162 187 G CA 0.763 45.877 45.100 0.024 0.000 0.777 187 G HN 0.277 nan 8.290 nan 0.000 0.539 188 K N -0.179 120.074 120.400 -0.244 0.000 2.103 188 K HA -0.068 4.247 4.320 -0.007 0.000 0.207 188 K C 2.714 179.262 176.600 -0.086 0.000 1.048 188 K CA 1.672 57.874 56.287 -0.142 0.000 0.930 188 K CB -0.260 32.127 32.500 -0.187 0.000 0.716 188 K HN 0.207 nan 8.250 nan 0.000 0.444 189 T N 1.140 115.614 114.554 -0.133 0.000 2.857 189 T HA -0.059 4.287 4.350 -0.007 0.000 0.266 189 T C 1.568 176.193 174.700 -0.125 0.000 1.048 189 T CA 0.712 62.721 62.100 -0.151 0.000 1.139 189 T CB -0.061 68.658 68.868 -0.247 0.000 0.874 189 T HN -0.026 nan 8.240 nan 0.000 0.455 190 L N 2.094 123.240 121.223 -0.128 0.000 2.046 190 L HA -0.031 4.304 4.340 -0.007 0.000 0.208 190 L C 2.296 179.273 176.870 0.178 0.000 1.077 190 L CA 1.527 56.383 54.840 0.025 0.000 0.747 190 L CB -1.261 40.796 42.059 -0.003 0.000 0.896 190 L HN 0.259 nan 8.230 nan 0.000 0.432 191 N N -0.284 118.495 118.700 0.132 0.000 2.069 191 N HA -0.208 4.528 4.740 -0.007 0.000 0.191 191 N C 1.738 177.289 175.510 0.069 0.000 1.031 191 N CA 1.554 54.692 53.050 0.147 0.000 0.852 191 N CB 0.054 38.610 38.487 0.114 0.000 1.018 191 N HN 0.241 nan 8.380 nan 0.000 0.423 192 K N 0.044 120.459 120.400 0.025 0.000 2.057 192 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 192 K C 2.098 178.692 176.600 -0.009 0.000 1.050 192 K CA 0.736 57.023 56.287 0.000 0.000 0.935 192 K CB -0.304 32.186 32.500 -0.017 0.000 0.715 192 K HN 0.298 nan 8.250 nan 0.000 0.439 193 L N 0.315 121.529 121.223 -0.014 0.000 2.072 193 L HA -0.116 4.219 4.340 -0.007 0.000 0.205 193 L C 2.152 179.004 176.870 -0.031 0.000 1.079 193 L CA 1.257 56.083 54.840 -0.024 0.000 0.752 193 L CB -0.046 41.991 42.059 -0.035 0.000 0.906 193 L HN 0.143 nan 8.230 nan 0.000 0.436 194 I N -2.253 118.298 120.570 -0.032 0.000 3.673 194 I HA 0.053 4.218 4.170 -0.007 0.000 0.281 194 I C 2.402 178.392 176.117 -0.211 0.000 1.182 194 I CA 0.643 61.850 61.300 -0.155 0.000 1.391 194 I CB -0.072 37.745 38.000 -0.305 0.000 1.383 194 I HN -0.021 nan 8.210 nan 0.000 0.456 195 A N 0.264 123.008 122.820 -0.127 0.000 1.840 195 A HA -0.055 4.261 4.320 -0.007 0.000 0.214 195 A C 1.363 178.922 177.584 -0.041 0.000 1.198 195 A CA 1.357 53.344 52.037 -0.084 0.000 0.608 195 A CB -0.513 18.533 19.000 0.076 0.000 0.839 195 A HN 0.439 nan 8.150 nan 0.000 0.443 196 N N -0.553 118.141 118.700 -0.010 0.000 3.012 196 N HA 0.436 5.172 4.740 -0.007 0.000 0.270 196 N C -0.076 175.426 175.510 -0.013 0.000 1.469 196 N CA 0.067 53.111 53.050 -0.009 0.000 0.928 196 N CB 0.496 38.987 38.487 0.006 0.000 1.219 196 N HN 0.461 nan 8.380 nan 0.000 0.492 197 G N 0.336 109.121 108.800 -0.025 0.000 3.214 197 G HA2 0.168 4.123 3.960 -0.007 0.000 0.188 197 G HA3 0.168 4.123 3.960 -0.007 0.000 0.188 197 G C -0.147 174.741 174.900 -0.020 0.000 1.126 197 G CA -0.406 44.681 45.100 -0.022 0.000 0.796 197 G HN 0.302 nan 8.290 nan 0.000 0.631 198 K N -0.200 120.190 120.400 -0.018 0.000 2.455 198 K HA 0.443 4.758 4.320 -0.007 0.000 0.206 198 K C -0.040 176.554 176.600 -0.010 0.000 1.027 198 K CA -0.301 55.978 56.287 -0.013 0.000 1.113 198 K CB 0.033 32.528 32.500 -0.008 0.000 0.850 198 K HN 0.208 nan 8.250 nan 0.000 0.503 199 L N 2.606 123.820 121.223 -0.015 0.000 2.417 199 L HA 0.135 4.471 4.340 -0.007 0.000 0.268 199 L C 0.703 177.567 176.870 -0.010 0.000 1.158 199 L CA -0.633 54.204 54.840 -0.006 0.000 0.819 199 L CB 1.095 43.149 42.059 -0.008 0.000 1.112 199 L HN 0.299 nan 8.230 nan 0.000 0.458 200 S N 1.689 117.389 115.700 0.001 0.000 2.608 200 S HA 0.050 4.515 4.470 -0.007 0.000 0.261 200 S C 0.991 175.572 174.600 -0.031 0.000 1.314 200 S CA -0.575 57.618 58.200 -0.011 0.000 0.992 200 S CB 1.059 64.258 63.200 -0.001 0.000 0.935 200 S HN 0.703 nan 8.310 nan 0.000 0.564 201 K N 1.000 121.371 120.400 -0.047 0.000 2.063 201 K HA -0.190 4.126 4.320 -0.007 0.000 0.208 201 K C 1.498 178.038 176.600 -0.101 0.000 1.048 201 K CA 2.120 58.367 56.287 -0.067 0.000 0.928 201 K CB -0.756 31.703 32.500 -0.068 0.000 0.713 201 K HN 0.742 nan 8.250 nan 0.000 0.442 202 E N 0.742 120.857 120.200 -0.142 0.000 2.047 202 E HA -0.086 4.260 4.350 -0.007 0.000 0.191 202 E C 1.935 178.407 176.600 -0.214 0.000 0.987 202 E CA 1.261 57.476 56.400 -0.309 0.000 0.799 202 E CB -0.255 29.163 29.700 -0.469 0.000 0.752 202 E HN 0.352 nan 8.360 nan 0.000 0.449 203 N N 0.392 119.082 118.700 -0.017 0.000 2.188 203 N HA -0.132 4.604 4.740 -0.007 0.000 0.184 203 N C 1.505 177.101 175.510 0.144 0.000 1.018 203 N CA 0.949 54.096 53.050 0.161 0.000 0.858 203 N CB -0.111 38.469 38.487 0.154 0.000 0.989 203 N HN 0.111 nan 8.380 nan 0.000 0.426 204 K N 1.280 121.697 120.400 0.028 0.000 2.057 204 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 204 K C 1.934 178.516 176.600 -0.030 0.000 1.050 204 K CA 1.158 57.431 56.287 -0.024 0.000 0.935 204 K CB 0.059 32.519 32.500 -0.067 0.000 0.715 204 K HN 0.004 nan 8.250 nan 0.000 0.439 205 K N -0.127 120.253 120.400 -0.033 0.000 2.057 205 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 205 K C 2.057 178.676 176.600 0.032 0.000 1.050 205 K CA 1.377 57.639 56.287 -0.042 0.000 0.935 205 K CB -0.289 32.162 32.500 -0.082 0.000 0.715 205 K HN 0.137 nan 8.250 nan 0.000 0.439 206 F N 1.961 121.865 119.950 -0.077 0.000 2.065 206 F HA -0.264 4.258 4.527 -0.007 0.000 0.298 206 F C 1.899 177.718 175.800 0.032 0.000 1.112 206 F CA 1.582 59.597 58.000 0.025 0.000 1.212 206 F CB -0.744 38.348 39.000 0.153 0.000 0.975 206 F HN 0.086 nan 8.300 nan 0.000 0.476 207 L N 0.236 121.374 121.223 -0.140 0.000 2.056 207 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 207 L C 2.143 178.912 176.870 -0.169 0.000 1.078 207 L CA 1.711 56.391 54.840 -0.267 0.000 0.749 207 L CB -0.841 41.172 42.059 -0.077 0.000 0.901 207 L HN 0.276 nan 8.230 nan 0.000 0.433 208 L N -0.845 120.314 121.223 -0.106 0.000 2.156 208 L HA -0.146 4.189 4.340 -0.007 0.000 0.208 208 L C 2.072 178.907 176.870 -0.057 0.000 1.095 208 L CA 0.839 55.640 54.840 -0.064 0.000 0.770 208 L CB -0.711 41.303 42.059 -0.076 0.000 0.914 208 L HN 0.258 nan 8.230 nan 0.000 0.439 209 D N 0.264 120.614 120.400 -0.084 0.000 2.144 209 D HA -0.141 4.495 4.640 -0.007 0.000 0.199 209 D C 2.383 178.631 176.300 -0.086 0.000 0.984 209 D CA 1.087 55.046 54.000 -0.069 0.000 0.834 209 D CB -0.088 40.689 40.800 -0.039 0.000 0.955 209 D HN 0.217 nan 8.370 nan 0.000 0.465 210 L N -0.147 120.979 121.223 -0.162 0.000 2.046 210 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 210 L C 2.500 179.314 176.870 -0.095 0.000 1.077 210 L CA 0.889 55.630 54.840 -0.166 0.000 0.747 210 L CB -0.288 41.602 42.059 -0.282 0.000 0.896 210 L HN 0.057 nan 8.230 nan 0.000 0.432 211 M N -1.333 118.232 119.600 -0.058 0.000 2.175 211 M HA -0.184 4.292 4.480 -0.007 0.000 0.264 211 M C 2.191 178.502 176.300 0.019 0.000 1.063 211 M CA 1.199 56.503 55.300 0.007 0.000 1.119 211 M CB -0.246 32.404 32.600 0.083 0.000 1.377 211 M HN 0.187 nan 8.290 nan 0.000 0.415 212 L N 0.825 122.057 121.223 0.015 0.000 2.046 212 L HA -0.168 4.167 4.340 -0.007 0.000 0.208 212 L C 1.826 178.693 176.870 -0.005 0.000 1.077 212 L CA 1.831 56.681 54.840 0.017 0.000 0.747 212 L CB -1.296 40.758 42.059 -0.009 0.000 0.896 212 L HN 0.369 nan 8.230 nan 0.000 0.432 213 N N -0.102 118.582 118.700 -0.026 0.000 2.398 213 N HA -0.067 4.669 4.740 -0.007 0.000 0.188 213 N C 0.609 176.088 175.510 -0.053 0.000 1.122 213 N CA 0.012 53.042 53.050 -0.034 0.000 0.866 213 N CB -0.246 38.220 38.487 -0.035 0.000 0.970 213 N HN 0.461 nan 8.380 nan 0.000 0.462 214 N N 2.071 120.736 118.700 -0.058 0.000 2.416 214 N HA -0.031 4.705 4.740 -0.007 0.000 0.271 214 N C 0.571 176.044 175.510 -0.062 0.000 1.245 214 N CA -0.168 52.833 53.050 -0.082 0.000 0.940 214 N CB 0.493 38.941 38.487 -0.064 0.000 1.175 214 N HN -0.179 nan 8.380 nan 0.000 0.483 215 K N 1.640 121.995 120.400 -0.075 0.000 2.366 215 K HA -0.026 4.289 4.320 -0.007 0.000 0.198 215 K C 1.623 178.198 176.600 -0.041 0.000 1.044 215 K CA 0.470 56.729 56.287 -0.047 0.000 0.973 215 K CB -0.062 32.414 32.500 -0.040 0.000 0.767 215 K HN 0.596 nan 8.250 nan 0.000 0.475 216 S N 0.089 115.755 115.700 -0.057 0.000 2.500 216 S HA -0.062 4.404 4.470 -0.007 0.000 0.239 216 S C 1.772 176.358 174.600 -0.024 0.000 0.989 216 S CA 0.975 59.154 58.200 -0.035 0.000 0.951 216 S CB -0.277 62.902 63.200 -0.036 0.000 0.759 216 S HN 0.373 nan 8.310 nan 0.000 0.523 217 G N 0.695 109.480 108.800 -0.024 0.000 3.233 217 G HA2 0.162 4.117 3.960 -0.007 0.000 0.234 217 G HA3 0.162 4.117 3.960 -0.007 0.000 0.234 217 G C 0.421 175.312 174.900 -0.016 0.000 1.137 217 G CA -0.208 44.882 45.100 -0.018 0.000 0.763 217 G HN 0.289 nan 8.290 nan 0.000 0.549 218 D N 0.972 121.363 120.400 -0.014 0.000 2.182 218 D HA -0.122 4.514 4.640 -0.007 0.000 0.201 218 D C 2.789 179.081 176.300 -0.014 0.000 0.986 218 D CA 1.726 55.720 54.000 -0.011 0.000 0.847 218 D CB -0.089 40.706 40.800 -0.008 0.000 0.942 218 D HN 0.428 nan 8.370 nan 0.000 0.467 219 T N -2.504 112.040 114.554 -0.016 0.000 3.148 219 T HA 0.153 4.499 4.350 -0.007 0.000 0.253 219 T C 1.379 176.060 174.700 -0.032 0.000 1.134 219 T CA 0.104 62.192 62.100 -0.020 0.000 1.051 219 T CB -0.026 68.832 68.868 -0.017 0.000 0.959 219 T HN 0.011 nan 8.240 nan 0.000 0.525 220 L N -0.585 120.618 121.223 -0.033 0.000 2.665 220 L HA 0.518 4.854 4.340 -0.007 0.000 0.201 220 L C 2.189 179.031 176.870 -0.047 0.000 1.805 220 L CA -0.870 53.942 54.840 -0.046 0.000 3.015 220 L CB -0.300 41.733 42.059 -0.043 0.000 2.866 220 L HN -0.087 nan 8.230 nan 0.000 0.765 221 I N 0.211 120.753 120.570 -0.047 0.000 2.194 221 I HA -0.332 3.833 4.170 -0.007 0.000 0.246 221 I C 2.488 178.586 176.117 -0.031 0.000 1.093 221 I CA 1.628 62.900 61.300 -0.047 0.000 1.355 221 I CB -0.316 37.655 38.000 -0.049 0.000 1.046 221 I HN 0.443 nan 8.210 nan 0.000 0.413 222 K N 0.299 120.689 120.400 -0.016 0.000 2.113 222 K HA -0.285 4.030 4.320 -0.007 0.000 0.208 222 K C 1.699 178.290 176.600 -0.015 0.000 1.047 222 K CA 2.097 58.383 56.287 -0.001 0.000 0.928 222 K CB -0.218 32.285 32.500 0.005 0.000 0.716 222 K HN 0.278 nan 8.250 nan 0.000 0.446 223 D N -1.074 119.311 120.400 -0.025 0.000 2.224 223 D HA -0.057 4.578 4.640 -0.007 0.000 0.205 223 D C 1.576 177.851 176.300 -0.043 0.000 0.965 223 D CA 1.106 55.088 54.000 -0.029 0.000 0.852 223 D CB 0.117 40.901 40.800 -0.028 0.000 0.947 223 D HN 0.257 nan 8.370 nan 0.000 0.494 224 G N -0.214 108.553 108.800 -0.055 0.000 3.020 224 G HA2 0.185 4.140 3.960 -0.007 0.000 0.217 224 G HA3 0.185 4.140 3.960 -0.007 0.000 0.217 224 G C 0.589 175.423 174.900 -0.109 0.000 1.144 224 G CA 0.421 45.478 45.100 -0.072 0.000 0.760 224 G HN 0.248 nan 8.290 nan 0.000 0.548 225 V N -2.242 117.598 119.914 -0.123 0.000 3.036 225 V HA 0.620 4.736 4.120 -0.007 0.000 0.308 225 V C -2.544 173.366 176.094 -0.306 0.000 1.070 225 V CA -2.666 59.485 62.300 -0.249 0.000 1.056 225 V CB 1.356 33.077 31.823 -0.171 0.000 1.084 225 V HN -0.136 nan 8.190 nan 0.000 0.471 226 P HA 0.141 nan 4.420 nan 0.000 0.266 226 P C 0.494 177.709 177.300 -0.143 0.000 1.195 226 P CA -0.243 62.646 63.100 -0.353 0.000 0.768 226 P CB 0.400 31.815 31.700 -0.475 0.000 0.838 227 K N 2.705 123.080 120.400 -0.042 0.000 2.520 227 K HA -0.153 4.162 4.320 -0.007 0.000 0.197 227 K C 0.403 177.050 176.600 0.077 0.000 1.043 227 K CA 1.530 57.828 56.287 0.018 0.000 0.944 227 K CB -0.679 31.826 32.500 0.007 0.000 0.770 227 K HN 0.491 nan 8.250 nan 0.000 0.480 228 D N -1.018 119.466 120.400 0.140 0.000 2.368 228 D HA -0.023 4.613 4.640 -0.007 0.000 0.218 228 D C -0.457 176.003 176.300 0.266 0.000 1.112 228 D CA -0.533 53.567 54.000 0.166 0.000 0.834 228 D CB -0.221 40.668 40.800 0.149 0.000 0.953 228 D HN -0.044 nan 8.370 nan 0.000 0.505 229 Y N 1.020 121.335 120.300 0.025 0.000 2.335 229 Y HA 0.441 4.986 4.550 -0.008 0.000 0.323 229 Y C 0.609 176.542 175.900 0.055 0.000 1.224 229 Y CA -0.823 57.302 58.100 0.042 0.000 1.241 229 Y CB 1.153 39.631 38.460 0.030 0.000 1.235 229 Y HN -0.329 nan 8.280 nan 0.000 0.492 230 K N 1.069 121.578 120.400 0.181 0.000 2.159 230 K HA 0.658 4.973 4.320 -0.007 0.000 0.266 230 K C -1.437 175.308 176.600 0.241 0.000 0.975 230 K CA -0.567 55.815 56.287 0.158 0.000 0.865 230 K CB 1.460 34.004 32.500 0.074 0.000 1.087 230 K HN 0.336 nan 8.250 nan 0.000 0.446 231 V N 1.924 121.947 119.914 0.181 0.000 2.525 231 V HA 0.627 4.742 4.120 -0.007 0.000 0.299 231 V C -0.852 175.334 176.094 0.154 0.000 1.034 231 V CA -1.210 61.191 62.300 0.168 0.000 0.863 231 V CB 1.751 33.635 31.823 0.102 0.000 0.999 231 V HN 0.792 nan 8.190 nan 0.000 0.423 232 A N 4.518 127.468 122.820 0.216 0.000 2.273 232 A HA 0.733 5.049 4.320 -0.007 0.000 0.320 232 A C -0.295 177.387 177.584 0.163 0.000 1.358 232 A CA -0.460 51.698 52.037 0.202 0.000 0.910 232 A CB 0.200 19.386 19.000 0.311 0.000 1.159 232 A HN 0.864 nan 8.150 nan 0.000 0.526 233 D N 1.579 122.030 120.400 0.085 0.000 2.450 233 D HA 0.660 5.296 4.640 -0.007 0.000 0.238 233 D C -0.913 175.411 176.300 0.041 0.000 1.020 233 D CA -0.686 53.339 54.000 0.042 0.000 1.010 233 D CB 1.858 42.663 40.800 0.007 0.000 1.342 233 D HN 0.159 nan 8.370 nan 0.000 0.530 234 K N 0.352 120.773 120.400 0.035 0.000 2.565 234 K HA 0.342 4.657 4.320 -0.007 0.000 0.249 234 K C -0.887 175.733 176.600 0.033 0.000 0.958 234 K CA -0.496 55.815 56.287 0.041 0.000 0.806 234 K CB 1.611 34.157 32.500 0.075 0.000 1.194 234 K HN 0.545 nan 8.250 nan 0.000 0.434 235 S N 1.448 117.158 115.700 0.017 0.000 2.713 235 S HA 0.910 5.376 4.470 -0.007 0.000 0.277 235 S C 0.208 174.813 174.600 0.008 0.000 1.168 235 S CA -0.365 57.839 58.200 0.006 0.000 0.994 235 S CB 1.487 64.681 63.200 -0.010 0.000 1.054 235 S HN 0.750 nan 8.310 nan 0.000 0.555 236 G N -0.749 108.044 108.800 -0.012 0.000 2.718 236 G HA2 0.562 4.518 3.960 -0.007 0.000 0.295 236 G HA3 0.562 4.518 3.960 -0.007 0.000 0.295 236 G C -2.025 172.839 174.900 -0.060 0.000 1.421 236 G CA -0.667 44.415 45.100 -0.031 0.000 0.902 236 G HN 0.786 nan 8.290 nan 0.000 0.501 237 Q N 0.298 120.049 119.800 -0.081 0.000 2.296 237 Q HA 0.585 4.921 4.340 -0.007 0.000 0.254 237 Q C -0.326 175.604 176.000 -0.117 0.000 0.936 237 Q CA -0.689 55.059 55.803 -0.092 0.000 0.834 237 Q CB 1.811 30.497 28.738 -0.088 0.000 1.340 237 Q HN 1.019 nan 8.270 nan 0.000 0.428 238 A N 3.306 126.059 122.820 -0.112 0.000 2.280 238 A HA 0.372 4.687 4.320 -0.007 0.000 0.268 238 A C 0.804 178.324 177.584 -0.107 0.000 1.111 238 A CA -0.291 51.680 52.037 -0.110 0.000 0.814 238 A CB 0.255 19.218 19.000 -0.062 0.000 1.093 238 A HN 0.936 nan 8.150 nan 0.000 0.498 239 I N -0.294 120.187 120.570 -0.149 0.000 2.546 239 I HA -0.066 4.099 4.170 -0.007 0.000 0.255 239 I C 1.192 177.274 176.117 -0.058 0.000 1.163 239 I CA 1.449 62.654 61.300 -0.158 0.000 1.457 239 I CB -0.366 37.439 38.000 -0.325 0.000 1.092 239 I HN 0.790 nan 8.210 nan 0.000 0.434 240 T N -4.166 110.409 114.554 0.035 0.000 2.926 240 T HA 0.396 4.741 4.350 -0.007 0.000 0.289 240 T C -0.052 174.774 174.700 0.210 0.000 1.054 240 T CA -0.572 61.556 62.100 0.046 0.000 1.015 240 T CB 1.307 70.237 68.868 0.102 0.000 1.167 240 T HN 0.146 nan 8.240 nan 0.000 0.526 241 Y N -0.224 120.151 120.300 0.124 0.000 3.721 241 Y HA -0.139 4.409 4.550 -0.004 0.000 0.218 241 Y C 1.464 177.438 175.900 0.123 0.000 1.188 241 Y CA 0.828 59.017 58.100 0.148 0.000 1.607 241 Y CB -2.573 36.039 38.460 0.254 0.000 1.496 241 Y HN 1.555 nan 8.280 nan 0.000 0.626 242 A N -1.169 121.726 122.820 0.125 0.000 2.704 242 A HA -0.234 4.082 4.320 -0.007 0.000 0.299 242 A C 0.824 178.465 177.584 0.094 0.000 1.507 242 A CA 1.028 53.118 52.037 0.088 0.000 0.776 242 A CB -1.631 17.424 19.000 0.092 0.000 1.027 242 A HN 0.642 nan 8.150 nan 0.000 0.475 243 S N -0.241 115.511 115.700 0.087 0.000 2.429 243 S HA 0.416 4.882 4.470 -0.007 0.000 0.292 243 S C 0.356 174.933 174.600 -0.039 0.000 1.183 243 S CA 0.119 58.323 58.200 0.008 0.000 1.088 243 S CB 0.283 63.432 63.200 -0.085 0.000 1.018 243 S HN 0.694 nan 8.310 nan 0.000 0.511 244 R N 3.490 123.973 120.500 -0.028 0.000 2.532 244 R HA 0.501 4.837 4.340 -0.007 0.000 0.297 244 R C -1.247 175.028 176.300 -0.040 0.000 0.984 244 R CA -0.459 55.616 56.100 -0.042 0.000 0.884 244 R CB 0.526 30.807 30.300 -0.032 0.000 1.182 244 R HN 0.478 nan 8.270 nan 0.000 0.442 245 N N 1.760 120.439 118.700 -0.035 0.000 2.455 245 N HA 0.420 5.155 4.740 -0.007 0.000 0.278 245 N C -1.758 173.757 175.510 0.010 0.000 1.291 245 N CA -0.703 52.364 53.050 0.027 0.000 0.780 245 N CB 2.050 40.580 38.487 0.072 0.000 1.520 245 N HN 0.535 nan 8.380 nan 0.000 0.486 246 D N 0.027 120.432 120.400 0.008 0.000 2.927 246 D HA 0.451 5.087 4.640 -0.007 0.000 0.219 246 D C -1.470 174.800 176.300 -0.051 0.000 1.248 246 D CA -0.424 53.564 54.000 -0.020 0.000 0.861 246 D CB 1.679 42.453 40.800 -0.042 0.000 1.677 246 D HN 0.278 nan 8.370 nan 0.000 0.511 247 V N 0.153 120.043 119.914 -0.040 0.000 2.823 247 V HA 1.095 5.211 4.120 -0.007 0.000 0.312 247 V C -0.604 175.399 176.094 -0.151 0.000 1.072 247 V CA -0.526 61.715 62.300 -0.098 0.000 0.937 247 V CB 1.101 32.931 31.823 0.013 0.000 1.013 247 V HN 0.843 nan 8.190 nan 0.000 0.430 248 A N 2.726 125.369 122.820 -0.295 0.000 2.599 248 A HA 0.902 5.218 4.320 -0.007 0.000 0.290 248 A C -1.754 175.474 177.584 -0.592 0.000 1.101 248 A CA -0.568 51.288 52.037 -0.301 0.000 0.674 248 A CB 1.606 20.536 19.000 -0.116 0.000 1.277 248 A HN 0.897 nan 8.150 nan 0.000 0.419 249 F N 0.693 120.605 119.950 -0.064 0.000 2.402 249 F HA 0.555 5.077 4.527 -0.008 0.000 0.355 249 F C 0.013 175.662 175.800 -0.252 0.000 1.123 249 F CA -0.522 57.359 58.000 -0.197 0.000 1.021 249 F CB 2.071 41.013 39.000 -0.097 0.000 1.160 249 F HN 0.265 nan 8.300 nan 0.000 0.451 250 V N 4.273 124.011 119.914 -0.294 0.000 2.459 250 V HA 0.354 4.469 4.120 -0.007 0.000 0.295 250 V C -1.043 174.798 176.094 -0.421 0.000 1.029 250 V CA -1.064 61.127 62.300 -0.182 0.000 0.874 250 V CB 1.340 33.110 31.823 -0.089 0.000 0.985 250 V HN 0.469 nan 8.190 nan 0.000 0.438 251 Y N 5.342 125.587 120.300 -0.092 0.000 2.388 251 Y HA 0.479 5.024 4.550 -0.008 0.000 0.328 251 Y C -2.393 173.253 175.900 -0.423 0.000 0.963 251 Y CA -2.978 55.010 58.100 -0.186 0.000 1.240 251 Y CB 1.439 39.833 38.460 -0.111 0.000 1.118 251 Y HN 0.476 nan 8.280 nan 0.000 0.484 252 P HA 0.022 nan 4.420 nan 0.000 0.271 252 P C -0.399 176.616 177.300 -0.474 0.000 1.218 252 P CA -0.662 61.813 63.100 -1.041 0.000 0.780 252 P CB 0.738 32.072 31.700 -0.611 0.000 0.901 253 K N 2.329 122.493 120.400 -0.393 0.000 2.430 253 K HA 0.170 4.486 4.320 -0.007 0.000 0.280 253 K C 0.981 177.531 176.600 -0.084 0.000 1.063 253 K CA 1.044 57.259 56.287 -0.120 0.000 1.071 253 K CB -1.069 31.427 32.500 -0.007 0.000 0.899 253 K HN 0.798 nan 8.250 nan 0.000 0.473 254 G N 2.789 111.554 108.800 -0.059 0.000 2.218 254 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.216 254 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.216 254 G C -0.131 174.748 174.900 -0.035 0.000 0.994 254 G CA 0.007 45.085 45.100 -0.037 0.000 0.637 254 G HN 0.613 nan 8.290 nan 0.000 0.505 255 Q N 0.588 120.360 119.800 -0.047 0.000 2.333 255 Q HA 0.636 4.972 4.340 -0.007 0.000 0.267 255 Q C 1.311 177.332 176.000 0.034 0.000 1.012 255 Q CA 0.093 55.881 55.803 -0.025 0.000 0.824 255 Q CB 1.492 30.193 28.738 -0.062 0.000 1.290 255 Q HN 0.444 nan 8.270 nan 0.000 0.449 256 S N 2.154 117.881 115.700 0.046 0.000 2.503 256 S HA 0.165 4.630 4.470 -0.007 0.000 0.215 256 S C 0.142 174.853 174.600 0.185 0.000 1.003 256 S CA -0.145 58.115 58.200 0.099 0.000 0.910 256 S CB 0.364 63.580 63.200 0.026 0.000 0.790 256 S HN 0.575 nan 8.310 nan 0.000 0.514 257 E N 3.715 123.962 120.200 0.079 0.000 2.259 257 E HA 0.353 4.699 4.350 -0.007 0.000 0.281 257 E C -2.499 174.044 176.600 -0.096 0.000 1.027 257 E CA -2.083 54.329 56.400 0.020 0.000 0.838 257 E CB 1.268 30.955 29.700 -0.022 0.000 1.066 257 E HN 0.379 nan 8.360 nan 0.000 0.401 258 P HA 0.334 nan 4.420 nan 0.000 0.281 258 P C -0.276 176.805 177.300 -0.365 0.000 1.264 258 P CA -0.471 62.273 63.100 -0.595 0.000 0.824 258 P CB 1.203 32.414 31.700 -0.815 0.000 1.092 259 I N 0.834 121.141 120.570 -0.439 0.000 2.336 259 I HA 0.193 4.359 4.170 -0.007 0.000 0.292 259 I C 0.191 176.093 176.117 -0.358 0.000 0.991 259 I CA -1.088 59.939 61.300 -0.456 0.000 1.227 259 I CB 1.659 39.277 38.000 -0.637 0.000 1.366 259 I HN -0.011 nan 8.210 nan 0.000 0.466 260 V N 7.425 127.169 119.914 -0.283 0.000 2.455 260 V HA 0.203 4.318 4.120 -0.007 0.000 0.273 260 V C -0.180 175.738 176.094 -0.293 0.000 1.045 260 V CA -0.338 61.788 62.300 -0.290 0.000 0.976 260 V CB 1.299 33.055 31.823 -0.113 0.000 0.993 260 V HN 0.374 nan 8.190 nan 0.000 0.475 261 L N 7.142 128.174 121.223 -0.318 0.000 2.372 261 L HA 0.663 4.998 4.340 -0.007 0.000 0.274 261 L C -0.637 176.103 176.870 -0.217 0.000 0.988 261 L CA -0.030 54.671 54.840 -0.232 0.000 0.833 261 L CB 1.903 43.846 42.059 -0.193 0.000 1.236 261 L HN 0.397 nan 8.230 nan 0.000 0.410 262 V N 6.937 126.736 119.914 -0.191 0.000 2.378 262 V HA 0.529 4.644 4.120 -0.007 0.000 0.288 262 V C -0.122 175.739 176.094 -0.388 0.000 1.016 262 V CA -0.312 61.801 62.300 -0.312 0.000 0.840 262 V CB 1.538 33.155 31.823 -0.343 0.000 0.994 262 V HN 0.610 nan 8.190 nan 0.000 0.431 263 I N 5.672 126.020 120.570 -0.370 0.000 2.410 263 I HA 0.515 4.681 4.170 -0.007 0.000 0.286 263 I C -1.186 174.805 176.117 -0.210 0.000 1.009 263 I CA -0.248 60.877 61.300 -0.291 0.000 1.111 263 I CB 1.631 39.535 38.000 -0.161 0.000 1.262 263 I HN 0.349 nan 8.210 nan 0.000 0.443 264 F N 3.580 123.253 119.950 -0.462 0.000 2.495 264 F HA 0.690 5.213 4.527 -0.006 0.000 0.327 264 F C 0.498 175.886 175.800 -0.687 0.000 1.103 264 F CA -1.143 56.472 58.000 -0.641 0.000 0.949 264 F CB 2.244 40.603 39.000 -1.068 0.000 1.142 264 F HN 0.368 nan 8.300 nan 0.000 0.457 265 T N 0.408 114.895 114.554 -0.111 0.000 2.883 265 T HA 0.820 5.166 4.350 -0.007 0.000 0.301 265 T C -1.091 173.750 174.700 0.235 0.000 1.158 265 T CA -0.747 61.400 62.100 0.078 0.000 1.007 265 T CB 2.780 71.665 68.868 0.027 0.000 1.186 265 T HN 0.705 nan 8.240 nan 0.000 0.499 266 N N -0.403 118.509 118.700 0.354 0.000 3.116 266 N HA 0.538 5.274 4.740 -0.007 0.000 0.244 266 N C -1.795 173.919 175.510 0.340 0.000 1.485 266 N CA -1.009 52.225 53.050 0.306 0.000 0.884 266 N CB 1.277 39.938 38.487 0.291 0.000 1.415 266 N HN 0.793 nan 8.380 nan 0.000 0.524 267 K N -1.108 119.497 120.400 0.341 0.000 2.372 267 K HA 0.394 4.709 4.320 -0.007 0.000 0.251 267 K C -0.458 176.379 176.600 0.395 0.000 1.055 267 K CA -0.756 55.724 56.287 0.322 0.000 0.879 267 K CB 1.204 33.822 32.500 0.197 0.000 1.384 267 K HN 0.443 nan 8.250 nan 0.000 0.465 268 D N 0.616 121.211 120.400 0.324 0.000 2.183 268 D HA -0.046 4.590 4.640 -0.007 0.000 0.203 268 D C -0.124 176.391 176.300 0.357 0.000 0.969 268 D CA 1.246 55.433 54.000 0.311 0.000 0.842 268 D CB 0.138 41.074 40.800 0.227 0.000 0.957 268 D HN 0.284 nan 8.370 nan 0.000 0.484 269 N N 1.106 119.948 118.700 0.237 0.000 2.438 269 N HA 0.028 4.764 4.740 -0.007 0.000 0.282 269 N C 1.020 176.411 175.510 -0.198 0.000 1.037 269 N CA -0.221 52.881 53.050 0.087 0.000 0.942 269 N CB 2.215 40.719 38.487 0.029 0.000 1.136 269 N HN -0.051 nan 8.380 nan 0.000 0.481 270 K N 1.085 121.126 120.400 -0.599 0.000 2.127 270 K HA -0.169 4.147 4.320 -0.007 0.000 0.208 270 K C 1.041 177.343 176.600 -0.496 0.000 1.047 270 K CA 1.671 57.284 56.287 -1.124 0.000 0.927 270 K CB 0.070 32.132 32.500 -0.730 0.000 0.716 270 K HN 0.612 nan 8.250 nan 0.000 0.450 271 S N 0.081 115.634 115.700 -0.246 0.000 2.577 271 S HA 0.068 4.534 4.470 -0.007 0.000 0.219 271 S C -0.154 174.406 174.600 -0.067 0.000 0.962 271 S CA -0.577 57.547 58.200 -0.126 0.000 0.921 271 S CB 0.076 63.229 63.200 -0.078 0.000 0.789 271 S HN 0.119 nan 8.310 nan 0.000 0.497 272 D N 3.303 123.670 120.400 -0.055 0.000 2.472 272 D HA 0.150 4.786 4.640 -0.007 0.000 0.237 272 D C 0.074 176.378 176.300 0.007 0.000 1.141 272 D CA 0.623 54.624 54.000 0.002 0.000 0.875 272 D CB 0.571 41.398 40.800 0.045 0.000 1.192 272 D HN 0.244 nan 8.370 nan 0.000 0.450 273 K N 3.194 123.605 120.400 0.018 0.000 2.156 273 K HA 0.386 4.701 4.320 -0.007 0.000 0.271 273 K C -2.158 174.459 176.600 0.029 0.000 0.995 273 K CA -1.483 54.813 56.287 0.016 0.000 0.890 273 K CB 1.427 33.936 32.500 0.016 0.000 1.073 273 K HN 0.300 nan 8.250 nan 0.000 0.454 274 P HA 0.168 nan 4.420 nan 0.000 0.282 274 P C -0.833 176.472 177.300 0.008 0.000 1.259 274 P CA -0.591 62.518 63.100 0.015 0.000 0.826 274 P CB 0.703 32.402 31.700 -0.001 0.000 1.064 275 N N 1.257 119.952 118.700 -0.007 0.000 2.479 275 N HA 0.086 4.822 4.740 -0.007 0.000 0.261 275 N C 0.187 175.638 175.510 -0.099 0.000 0.979 275 N CA -0.168 52.876 53.050 -0.011 0.000 0.930 275 N CB 0.531 39.062 38.487 0.073 0.000 1.172 275 N HN 0.100 nan 8.380 nan 0.000 0.499 276 D N 1.968 122.328 120.400 -0.066 0.000 2.221 276 D HA -0.152 4.484 4.640 -0.007 0.000 0.204 276 D C 1.325 177.552 176.300 -0.122 0.000 0.982 276 D CA 1.161 55.110 54.000 -0.084 0.000 0.857 276 D CB 0.397 41.169 40.800 -0.047 0.000 0.934 276 D HN 0.477 nan 8.370 nan 0.000 0.475 277 K N 0.404 120.742 120.400 -0.104 0.000 2.211 277 K HA -0.100 4.216 4.320 -0.007 0.000 0.204 277 K C 1.789 178.219 176.600 -0.284 0.000 1.047 277 K CA 0.329 56.560 56.287 -0.093 0.000 0.935 277 K CB -0.418 32.118 32.500 0.061 0.000 0.728 277 K HN 0.122 nan 8.250 nan 0.000 0.452 278 L N 0.141 120.984 121.223 -0.632 0.000 2.046 278 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 278 L C 1.638 178.278 176.870 -0.383 0.000 1.077 278 L CA 1.645 55.925 54.840 -0.934 0.000 0.747 278 L CB -0.379 41.108 42.059 -0.953 0.000 0.896 278 L HN 0.130 nan 8.230 nan 0.000 0.432 279 I N -0.771 119.647 120.570 -0.253 0.000 2.286 279 I HA -0.205 3.961 4.170 -0.007 0.000 0.245 279 I C 2.778 178.820 176.117 -0.125 0.000 1.104 279 I CA 1.579 62.785 61.300 -0.157 0.000 1.397 279 I CB -0.915 37.016 38.000 -0.116 0.000 1.072 279 I HN 0.388 nan 8.210 nan 0.000 0.417 280 S N 0.425 116.057 115.700 -0.114 0.000 2.353 280 S HA -0.250 4.215 4.470 -0.007 0.000 0.222 280 S C 2.012 176.567 174.600 -0.074 0.000 1.035 280 S CA 1.789 59.942 58.200 -0.080 0.000 1.025 280 S CB -0.307 62.858 63.200 -0.059 0.000 0.902 280 S HN 0.511 nan 8.310 nan 0.000 0.440 281 E N -0.216 119.940 120.200 -0.074 0.000 2.150 281 E HA -0.087 4.258 4.350 -0.007 0.000 0.193 281 E C 2.178 178.740 176.600 -0.064 0.000 0.985 281 E CA 1.519 57.894 56.400 -0.041 0.000 0.814 281 E CB -0.384 29.335 29.700 0.032 0.000 0.752 281 E HN 0.557 nan 8.360 nan 0.000 0.466 282 T N 1.062 115.560 114.554 -0.094 0.000 2.777 282 T HA -0.126 4.219 4.350 -0.007 0.000 0.266 282 T C 2.026 176.673 174.700 -0.088 0.000 1.040 282 T CA 1.222 63.260 62.100 -0.102 0.000 1.141 282 T CB -0.149 68.651 68.868 -0.113 0.000 0.868 282 T HN 0.243 nan 8.240 nan 0.000 0.444 283 A N 1.626 124.398 122.820 -0.081 0.000 1.898 283 A HA -0.078 4.237 4.320 -0.007 0.000 0.216 283 A C 2.210 179.758 177.584 -0.061 0.000 1.181 283 A CA 1.910 53.908 52.037 -0.065 0.000 0.620 283 A CB -0.548 18.412 19.000 -0.067 0.000 0.819 283 A HN 0.486 nan 8.150 nan 0.000 0.442 284 K N -0.234 120.123 120.400 -0.072 0.000 2.044 284 K HA -0.186 4.130 4.320 -0.007 0.000 0.210 284 K C 2.355 178.914 176.600 -0.068 0.000 1.049 284 K CA 1.840 58.079 56.287 -0.079 0.000 0.927 284 K CB -0.282 32.175 32.500 -0.071 0.000 0.713 284 K HN 0.418 nan 8.250 nan 0.000 0.443 285 S N -0.196 115.463 115.700 -0.069 0.000 2.356 285 S HA -0.108 4.358 4.470 -0.007 0.000 0.223 285 S C 1.932 176.487 174.600 -0.076 0.000 1.032 285 S CA 1.417 59.569 58.200 -0.079 0.000 1.005 285 S CB -0.254 62.885 63.200 -0.101 0.000 0.867 285 S HN 0.238 nan 8.310 nan 0.000 0.449 286 V N 2.469 122.348 119.914 -0.059 0.000 2.343 286 V HA -0.156 3.960 4.120 -0.007 0.000 0.247 286 V C 2.591 178.727 176.094 0.069 0.000 1.051 286 V CA 1.730 64.017 62.300 -0.023 0.000 1.036 286 V CB -0.602 31.230 31.823 0.014 0.000 0.654 286 V HN 0.495 nan 8.190 nan 0.000 0.451 287 M N -0.359 119.306 119.600 0.109 0.000 2.279 287 M HA -0.149 4.326 4.480 -0.007 0.000 0.264 287 M C 2.007 178.398 176.300 0.152 0.000 1.062 287 M CA 1.425 56.857 55.300 0.220 0.000 1.099 287 M CB -1.228 31.416 32.600 0.073 0.000 1.394 287 M HN 0.327 nan 8.290 nan 0.000 0.426 288 K N -0.127 120.283 120.400 0.017 0.000 2.360 288 K HA -0.127 4.189 4.320 -0.007 0.000 0.201 288 K C 1.557 178.112 176.600 -0.075 0.000 1.046 288 K CA 0.588 56.862 56.287 -0.021 0.000 0.945 288 K CB 0.024 32.492 32.500 -0.052 0.000 0.750 288 K HN 0.278 nan 8.250 nan 0.000 0.464 289 E N -0.273 119.814 120.200 -0.189 0.000 2.481 289 E HA 0.024 4.370 4.350 -0.007 0.000 0.195 289 E C 0.009 176.268 176.600 -0.568 0.000 1.047 289 E CA 0.567 56.715 56.400 -0.421 0.000 0.867 289 E CB 0.204 29.516 29.700 -0.646 0.000 0.858 289 E HN 0.090 nan 8.360 nan 0.000 0.513 290 F N 0.000 119.944 119.950 -0.010 0.000 2.286 290 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 290 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 290 F CB 0.000 39.002 39.000 0.003 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574