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 3dbv_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.572 177.584 -0.020 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 1 V N 3.630 123.528 119.914 -0.027 0.000 2.599 1 V HA 0.156 4.275 4.120 -0.001 0.000 0.300 1 V C 0.261 176.339 176.094 -0.026 0.000 1.034 1 V CA 0.245 62.529 62.300 -0.028 0.000 1.115 1 V CB 0.294 32.094 31.823 -0.039 0.000 0.934 1 V HN 0.424 nan 8.190 nan 0.000 0.485 2 K N 3.568 123.958 120.400 -0.016 0.000 2.249 2 K HA 0.601 4.920 4.320 -0.001 0.000 0.280 2 K C -0.758 175.822 176.600 -0.034 0.000 1.033 2 K CA -0.396 55.886 56.287 -0.008 0.000 0.946 2 K CB 1.464 33.974 32.500 0.018 0.000 1.005 2 K HN 0.459 nan 8.250 nan 0.000 0.469 3 V N 0.991 120.881 119.914 -0.040 0.000 2.876 3 V HA 0.583 4.702 4.120 -0.001 0.000 0.312 3 V C 0.051 176.078 176.094 -0.112 0.000 1.085 3 V CA -0.908 61.337 62.300 -0.092 0.000 0.945 3 V CB 2.266 34.042 31.823 -0.078 0.000 1.017 3 V HN 0.971 nan 8.190 nan 0.000 0.428 4 G N 2.420 111.056 108.800 -0.274 0.000 2.519 4 G HA2 0.812 4.772 3.960 -0.001 0.000 0.307 4 G HA3 0.812 4.772 3.960 -0.001 0.000 0.307 4 G C -1.396 173.302 174.900 -0.337 0.000 1.266 4 G CA -0.600 44.269 45.100 -0.384 0.000 0.970 4 G HN 0.574 nan 8.290 nan 0.000 0.481 5 I N 1.174 121.666 120.570 -0.130 0.000 2.436 5 I HA 0.262 4.432 4.170 -0.001 0.000 0.289 5 I C -0.912 175.269 176.117 0.108 0.000 1.010 5 I CA -0.955 60.344 61.300 -0.001 0.000 1.098 5 I CB 2.382 40.476 38.000 0.156 0.000 1.266 5 I HN 0.315 nan 8.210 nan 0.000 0.434 6 N N 4.699 123.468 118.700 0.115 0.000 2.558 6 N HA 0.594 5.333 4.740 -0.001 0.000 0.242 6 N C -0.347 175.310 175.510 0.244 0.000 0.979 6 N CA -0.028 53.184 53.050 0.271 0.000 0.931 6 N CB 1.239 39.963 38.487 0.396 0.000 1.122 6 N HN 0.876 nan 8.380 nan 0.000 0.508 7 G N 2.939 111.888 108.800 0.248 0.000 2.768 7 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.666 7 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.666 7 G C -0.663 174.399 174.900 0.271 0.000 1.162 7 G CA -0.857 44.377 45.100 0.223 0.000 1.226 7 G HN 0.440 nan 8.290 nan 0.000 0.535 8 F N 3.169 123.162 119.950 0.072 0.000 2.783 8 F HA 0.476 5.003 4.527 -0.001 0.000 0.338 8 F C 1.233 177.061 175.800 0.048 0.000 1.178 8 F CA 0.065 58.093 58.000 0.046 0.000 1.343 8 F CB -0.231 38.777 39.000 0.013 0.000 1.496 8 F HN 0.571 nan 8.300 nan 0.000 0.583 9 G N 0.746 109.582 108.800 0.060 0.000 2.849 9 G HA2 0.151 4.110 3.960 -0.001 0.000 0.174 9 G HA3 0.151 4.110 3.960 -0.001 0.000 0.174 9 G C 1.113 175.981 174.900 -0.052 0.000 1.370 9 G CA -0.372 44.727 45.100 -0.001 0.000 1.040 9 G HN 0.068 nan 8.290 nan 0.000 0.582 10 R N -0.608 119.889 120.500 -0.004 0.000 2.094 10 R HA -0.058 4.281 4.340 -0.001 0.000 0.239 10 R C 2.383 178.689 176.300 0.010 0.000 1.137 10 R CA 0.960 57.066 56.100 0.009 0.000 0.943 10 R CB -1.033 29.293 30.300 0.045 0.000 0.850 10 R HN 0.403 nan 8.270 nan 0.000 0.433 11 I N -0.182 120.406 120.570 0.031 0.000 2.233 11 I HA -0.094 4.075 4.170 -0.001 0.000 0.243 11 I C 2.392 178.548 176.117 0.064 0.000 1.093 11 I CA 1.440 62.779 61.300 0.065 0.000 1.380 11 I CB -1.680 36.374 38.000 0.089 0.000 1.067 11 I HN 0.225 nan 8.210 nan 0.000 0.413 12 G N 1.148 109.989 108.800 0.067 0.000 2.553 12 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 12 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 12 G C 1.860 176.777 174.900 0.028 0.000 1.195 12 G CA 0.646 45.818 45.100 0.120 0.000 0.779 12 G HN 0.320 nan 8.290 nan 0.000 0.577 13 R N 0.064 120.381 120.500 -0.304 0.000 2.120 13 R HA -0.013 4.326 4.340 -0.001 0.000 0.234 13 R C 2.360 178.603 176.300 -0.096 0.000 1.123 13 R CA 1.048 56.848 56.100 -0.499 0.000 0.975 13 R CB -0.251 29.652 30.300 -0.662 0.000 0.866 13 R HN 0.338 nan 8.270 nan 0.000 0.446 14 N N 0.149 118.812 118.700 -0.061 0.000 2.300 14 N HA -0.083 4.657 4.740 -0.001 0.000 0.179 14 N C 1.714 177.222 175.510 -0.004 0.000 1.016 14 N CA 0.890 53.911 53.050 -0.049 0.000 0.876 14 N CB 0.212 38.650 38.487 -0.081 0.000 0.979 14 N HN 0.030 nan 8.380 nan 0.000 0.432 15 V N 0.915 120.858 119.914 0.048 0.000 2.548 15 V HA -0.156 3.963 4.120 -0.001 0.000 0.249 15 V C 1.911 178.034 176.094 0.047 0.000 1.055 15 V CA 0.968 63.287 62.300 0.032 0.000 1.065 15 V CB -0.578 31.286 31.823 0.068 0.000 0.681 15 V HN 0.164 nan 8.190 nan 0.000 0.462 16 F N 1.371 121.338 119.950 0.027 0.000 2.146 16 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 16 F C 2.515 178.323 175.800 0.013 0.000 1.096 16 F CA 1.636 59.683 58.000 0.079 0.000 1.275 16 F CB -0.171 38.980 39.000 0.252 0.000 1.008 16 F HN -0.023 nan 8.300 nan 0.000 0.480 17 R N 0.052 120.577 120.500 0.041 0.000 2.075 17 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 17 R C 2.462 178.672 176.300 -0.150 0.000 1.126 17 R CA 1.171 57.238 56.100 -0.055 0.000 0.963 17 R CB -0.834 29.466 30.300 0.001 0.000 0.858 17 R HN 0.375 nan 8.270 nan 0.000 0.435 18 A N 1.390 124.098 122.820 -0.186 0.000 1.898 18 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 18 A C 2.337 179.732 177.584 -0.314 0.000 1.181 18 A CA 1.515 53.343 52.037 -0.349 0.000 0.620 18 A CB -0.612 18.015 19.000 -0.621 0.000 0.819 18 A HN 0.374 nan 8.150 nan 0.000 0.442 19 A N -0.412 122.242 122.820 -0.276 0.000 2.178 19 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 19 A C 1.920 179.350 177.584 -0.256 0.000 1.157 19 A CA 1.129 53.017 52.037 -0.249 0.000 0.689 19 A CB -0.602 18.263 19.000 -0.225 0.000 0.787 19 A HN 0.494 nan 8.150 nan 0.000 0.465 20 L N -1.521 119.528 121.223 -0.290 0.000 2.456 20 L HA -0.125 4.215 4.340 -0.001 0.000 0.224 20 L C 2.141 178.929 176.870 -0.137 0.000 1.148 20 L CA 1.203 55.901 54.840 -0.238 0.000 0.825 20 L CB -0.220 41.703 42.059 -0.228 0.000 0.937 20 L HN 0.416 nan 8.230 nan 0.000 0.450 21 K N -1.187 119.141 120.400 -0.119 0.000 2.313 21 K HA 0.042 4.361 4.320 -0.001 0.000 0.197 21 K C 0.935 177.496 176.600 -0.064 0.000 1.061 21 K CA -0.201 56.047 56.287 -0.064 0.000 0.980 21 K CB 0.185 32.672 32.500 -0.021 0.000 0.888 21 K HN 0.087 nan 8.250 nan 0.000 0.502 22 N N 2.284 120.928 118.700 -0.094 0.000 2.497 22 N HA 0.009 4.748 4.740 -0.001 0.000 0.268 22 N C -1.823 173.648 175.510 -0.066 0.000 1.171 22 N CA -0.906 52.098 53.050 -0.076 0.000 0.948 22 N CB 1.205 39.633 38.487 -0.097 0.000 1.069 22 N HN -0.044 nan 8.380 nan 0.000 0.460 23 P HA 0.086 nan 4.420 nan 0.000 0.224 23 P C 0.205 177.483 177.300 -0.037 0.000 1.159 23 P CA 0.556 63.634 63.100 -0.037 0.000 0.824 23 P CB 0.619 32.304 31.700 -0.025 0.000 0.833 24 D N 0.867 121.245 120.400 -0.036 0.000 2.144 24 D HA -0.034 4.606 4.640 -0.001 0.000 0.200 24 D C 1.225 177.499 176.300 -0.042 0.000 0.978 24 D CA 1.031 55.010 54.000 -0.035 0.000 0.833 24 D CB -0.408 40.373 40.800 -0.031 0.000 0.961 24 D HN 0.339 nan 8.370 nan 0.000 0.470 25 I N -2.630 117.908 120.570 -0.054 0.000 3.100 25 I HA 0.553 4.722 4.170 -0.001 0.000 0.312 25 I C -0.552 175.529 176.117 -0.060 0.000 1.063 25 I CA -1.094 60.171 61.300 -0.057 0.000 1.031 25 I CB 1.787 39.747 38.000 -0.067 0.000 1.243 25 I HN -0.305 nan 8.210 nan 0.000 0.483 26 E N 1.520 121.689 120.200 -0.051 0.000 2.307 26 E HA 0.437 4.786 4.350 -0.001 0.000 0.280 26 E C -1.934 174.654 176.600 -0.020 0.000 0.900 26 E CA -0.658 55.717 56.400 -0.043 0.000 0.790 26 E CB 2.238 31.924 29.700 -0.023 0.000 1.261 26 E HN 0.587 nan 8.360 nan 0.000 0.405 27 V N 5.440 125.349 119.914 -0.009 0.000 2.427 27 V HA 0.052 4.171 4.120 -0.001 0.000 0.268 27 V C 1.315 177.475 176.094 0.110 0.000 1.046 27 V CA 0.065 62.404 62.300 0.066 0.000 0.970 27 V CB 0.797 32.718 31.823 0.164 0.000 1.001 27 V HN 0.665 nan 8.190 nan 0.000 0.476 28 V N 2.431 122.398 119.914 0.088 0.000 2.949 28 V HA 0.643 4.763 4.120 -0.001 0.000 0.245 28 V C 0.749 176.911 176.094 0.112 0.000 1.086 28 V CA 0.867 63.224 62.300 0.096 0.000 1.097 28 V CB 0.117 31.989 31.823 0.083 0.000 0.762 28 V HN 0.830 nan 8.190 nan 0.000 0.470 29 A N 0.346 123.250 122.820 0.140 0.000 2.539 29 A HA 0.844 5.163 4.320 -0.001 0.000 0.296 29 A C -0.857 176.816 177.584 0.149 0.000 1.073 29 A CA 0.053 52.185 52.037 0.159 0.000 0.700 29 A CB 2.149 21.317 19.000 0.279 0.000 1.296 29 A HN 1.463 nan 8.150 nan 0.000 0.405 30 V N -0.105 119.831 119.914 0.037 0.000 2.914 30 V HA 0.924 5.043 4.120 -0.001 0.000 0.314 30 V C -0.956 175.164 176.094 0.045 0.000 1.084 30 V CA -0.816 61.462 62.300 -0.036 0.000 0.963 30 V CB 1.945 33.471 31.823 -0.496 0.000 1.025 30 V HN 1.041 nan 8.190 nan 0.000 0.432 31 N N 2.229 121.014 118.700 0.141 0.000 2.249 31 N HA 0.665 5.405 4.740 -0.001 0.000 0.296 31 N C -1.481 174.118 175.510 0.148 0.000 1.051 31 N CA -0.305 52.834 53.050 0.149 0.000 0.815 31 N CB 2.264 40.907 38.487 0.259 0.000 1.487 31 N HN 1.127 nan 8.380 nan 0.000 0.475 32 D N -0.335 120.132 120.400 0.112 0.000 2.738 32 D HA 0.126 4.766 4.640 -0.001 0.000 0.308 32 D C 0.169 176.527 176.300 0.097 0.000 1.311 32 D CA -0.149 53.931 54.000 0.133 0.000 0.799 32 D CB 1.263 42.162 40.800 0.164 0.000 1.332 32 D HN 0.567 nan 8.370 nan 0.000 0.441 33 T N -1.878 112.733 114.554 0.095 0.000 3.054 33 T HA 0.281 4.630 4.350 -0.001 0.000 0.259 33 T C 1.121 175.857 174.700 0.060 0.000 1.092 33 T CA 0.651 62.794 62.100 0.070 0.000 1.121 33 T CB 0.111 69.018 68.868 0.066 0.000 0.912 33 T HN 0.317 nan 8.240 nan 0.000 0.489 37 A N 0.449 123.274 122.820 0.008 0.000 1.940 37 A HA -0.193 4.126 4.320 -0.001 0.000 0.221 37 A C 2.059 179.663 177.584 0.033 0.000 1.190 37 A CA 2.371 54.407 52.037 -0.002 0.000 0.647 37 A CB -0.752 18.239 19.000 -0.015 0.000 0.821 37 A HN 0.720 nan 8.150 nan 0.000 0.457 38 N N -1.185 117.540 118.700 0.040 0.000 2.120 38 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 38 N C 1.669 177.236 175.510 0.096 0.000 1.024 38 N CA 1.820 54.906 53.050 0.060 0.000 0.852 38 N CB -0.267 38.244 38.487 0.041 0.000 1.003 38 N HN 0.530 nan 8.380 nan 0.000 0.424 39 T N 2.057 116.664 114.554 0.089 0.000 2.851 39 T HA 0.063 4.412 4.350 -0.001 0.000 0.262 39 T C 2.138 176.943 174.700 0.175 0.000 1.043 39 T CA 0.430 62.600 62.100 0.117 0.000 1.140 39 T CB -0.105 68.813 68.868 0.084 0.000 0.872 39 T HN 0.122 nan 8.240 nan 0.000 0.446 40 L N 0.885 122.208 121.223 0.165 0.000 2.083 40 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 40 L C 3.047 180.063 176.870 0.243 0.000 1.083 40 L CA 1.284 56.278 54.840 0.257 0.000 0.752 40 L CB -0.791 41.399 42.059 0.218 0.000 0.899 40 L HN 0.260 nan 8.230 nan 0.000 0.433 41 A N -0.425 122.485 122.820 0.150 0.000 1.873 41 A HA -0.279 4.040 4.320 -0.001 0.000 0.215 41 A C 2.092 179.748 177.584 0.119 0.000 1.186 41 A CA 1.822 53.923 52.037 0.107 0.000 0.616 41 A CB -0.821 18.224 19.000 0.075 0.000 0.823 41 A HN 0.498 nan 8.150 nan 0.000 0.442 42 H N 0.099 119.225 119.070 0.093 0.000 2.251 42 H HA -0.104 4.451 4.556 -0.002 0.000 0.294 42 H C 1.765 177.181 175.328 0.147 0.000 1.078 42 H CA 2.290 58.427 56.048 0.148 0.000 1.246 42 H CB -0.385 29.471 29.762 0.157 0.000 1.358 42 H HN 0.319 nan 8.280 nan 0.000 0.488 43 L N -0.330 121.007 121.223 0.189 0.000 2.189 43 L HA -0.173 4.166 4.340 -0.001 0.000 0.214 43 L C 2.478 179.333 176.870 -0.024 0.000 1.097 43 L CA 0.756 55.648 54.840 0.087 0.000 0.764 43 L CB -0.468 41.651 42.059 0.099 0.000 0.900 43 L HN 0.334 nan 8.230 nan 0.000 0.436 44 L N 0.805 122.012 121.223 -0.027 0.000 1.988 44 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 44 L C 2.676 179.495 176.870 -0.084 0.000 1.071 44 L CA 1.950 56.749 54.840 -0.068 0.000 0.744 44 L CB -0.634 41.442 42.059 0.027 0.000 0.893 44 L HN 0.295 nan 8.230 nan 0.000 0.433 45 K N -2.135 118.159 120.400 -0.176 0.000 2.288 45 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 45 K C -0.456 175.879 176.600 -0.440 0.000 1.048 45 K CA 0.687 56.768 56.287 -0.343 0.000 0.956 45 K CB -0.351 31.837 32.500 -0.520 0.000 0.746 45 K HN 0.230 nan 8.250 nan 0.000 0.461 46 Y N 1.739 121.945 120.300 -0.157 0.000 2.345 46 Y HA 0.323 4.872 4.550 -0.001 0.000 0.331 46 Y C -0.827 175.017 175.900 -0.095 0.000 0.959 46 Y CA -1.879 56.123 58.100 -0.164 0.000 1.204 46 Y CB 1.326 39.582 38.460 -0.340 0.000 1.135 46 Y HN 0.008 nan 8.280 nan 0.000 0.477 47 D N 1.025 121.497 120.400 0.120 0.000 2.502 47 D HA 0.243 4.883 4.640 -0.001 0.000 0.249 47 D C 0.277 176.622 176.300 0.075 0.000 1.092 47 D CA -0.185 53.871 54.000 0.094 0.000 0.839 47 D CB 2.057 42.928 40.800 0.117 0.000 1.264 47 D HN 0.466 nan 8.370 nan 0.000 0.511 48 S N 1.658 117.390 115.700 0.053 0.000 2.423 48 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 48 S C 1.805 176.388 174.600 -0.027 0.000 1.014 48 S CA 0.614 58.827 58.200 0.022 0.000 0.965 48 S CB 0.339 63.556 63.200 0.028 0.000 0.785 48 S HN 0.492 nan 8.310 nan 0.000 0.495 49 V N 0.145 120.018 119.914 -0.069 0.000 2.922 49 V HA 0.092 4.212 4.120 -0.001 0.000 0.242 49 V C 1.522 177.398 176.094 -0.364 0.000 1.094 49 V CA 0.757 62.903 62.300 -0.256 0.000 1.106 49 V CB -0.428 31.157 31.823 -0.396 0.000 0.799 49 V HN 0.505 nan 8.190 nan 0.000 0.474 50 H N 0.194 119.269 119.070 0.008 0.000 2.705 50 H HA 0.476 5.031 4.556 -0.001 0.000 0.269 50 H C 1.216 176.552 175.328 0.012 0.000 0.998 50 H CA 0.982 57.035 56.048 0.008 0.000 1.193 50 H CB 1.078 30.849 29.762 0.014 0.000 1.485 50 H HN 0.499 nan 8.280 nan 0.000 0.521 51 G N 1.488 110.349 108.800 0.103 0.000 2.631 51 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.504 51 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.504 51 G C -0.567 174.384 174.900 0.085 0.000 1.306 51 G CA -0.646 44.503 45.100 0.081 0.000 0.897 51 G HN 0.348 nan 8.290 nan 0.000 0.520 52 R N -0.599 119.947 120.500 0.075 0.000 2.438 52 R HA 0.494 4.833 4.340 -0.001 0.000 0.287 52 R C 0.480 176.776 176.300 -0.007 0.000 1.077 52 R CA -0.746 55.376 56.100 0.036 0.000 1.034 52 R CB 0.520 30.862 30.300 0.069 0.000 0.993 52 R HN 0.761 nan 8.270 nan 0.000 0.459 53 L N 3.712 124.898 121.223 -0.061 0.000 2.455 53 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 53 L C -0.462 176.392 176.870 -0.028 0.000 1.174 53 L CA 0.759 55.582 54.840 -0.028 0.000 0.869 53 L CB 0.839 42.883 42.059 -0.025 0.000 1.130 53 L HN 0.630 nan 8.230 nan 0.000 0.474 54 D N 6.273 126.671 120.400 -0.004 0.000 2.767 54 D HA 0.487 5.127 4.640 -0.001 0.000 0.241 54 D C -0.343 175.958 176.300 0.001 0.000 1.187 54 D CA 0.317 54.315 54.000 -0.002 0.000 0.999 54 D CB 0.540 41.342 40.800 0.004 0.000 1.042 54 D HN 0.679 nan 8.370 nan 0.000 0.510 55 A N 0.914 123.734 122.820 -0.001 0.000 2.581 55 A HA 0.456 4.775 4.320 -0.001 0.000 0.290 55 A C -1.063 176.525 177.584 0.006 0.000 1.119 55 A CA -0.751 51.293 52.037 0.011 0.000 0.670 55 A CB 1.618 20.638 19.000 0.033 0.000 1.280 55 A HN 0.070 nan 8.150 nan 0.000 0.425 56 E N 0.378 120.589 120.200 0.018 0.000 2.089 56 E HA 0.521 4.870 4.350 -0.001 0.000 0.284 56 E C -1.332 175.283 176.600 0.025 0.000 1.023 56 E CA -0.012 56.397 56.400 0.014 0.000 0.819 56 E CB 0.913 30.623 29.700 0.018 0.000 1.076 56 E HN 0.458 nan 8.360 nan 0.000 0.396 57 V N 4.413 124.330 119.914 0.005 0.000 2.370 57 V HA 0.553 4.672 4.120 -0.001 0.000 0.283 57 V C -0.319 175.781 176.094 0.011 0.000 1.023 57 V CA -0.463 61.844 62.300 0.012 0.000 0.857 57 V CB 1.486 33.299 31.823 -0.017 0.000 0.985 57 V HN 0.733 nan 8.190 nan 0.000 0.443 58 S N 3.053 118.766 115.700 0.022 0.000 2.627 58 S HA 0.814 5.284 4.470 -0.001 0.000 0.283 58 S C -0.875 173.737 174.600 0.020 0.000 1.127 58 S CA -0.710 57.503 58.200 0.023 0.000 0.863 58 S CB 2.332 65.546 63.200 0.023 0.000 1.121 58 S HN 0.414 nan 8.310 nan 0.000 0.479 59 V N 1.928 121.855 119.914 0.021 0.000 2.656 59 V HA 0.639 4.758 4.120 -0.001 0.000 0.307 59 V C -0.752 175.350 176.094 0.013 0.000 1.051 59 V CA -0.725 61.583 62.300 0.014 0.000 0.893 59 V CB 1.699 33.534 31.823 0.020 0.000 0.999 59 V HN 0.907 nan 8.190 nan 0.000 0.426 60 N N 2.405 121.109 118.700 0.007 0.000 2.430 60 N HA 0.629 5.368 4.740 -0.001 0.000 0.290 60 N C 0.267 175.778 175.510 0.002 0.000 1.063 60 N CA 0.774 53.828 53.050 0.007 0.000 0.883 60 N CB 1.911 40.403 38.487 0.008 0.000 1.465 60 N HN 1.118 nan 8.380 nan 0.000 0.493 61 G N 3.359 112.161 108.800 0.003 0.000 2.591 61 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.298 61 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.298 61 G C 0.432 175.329 174.900 -0.004 0.000 1.195 61 G CA 0.613 45.713 45.100 -0.001 0.000 0.989 61 G HN 0.844 nan 8.290 nan 0.000 0.551 62 N N 1.652 120.347 118.700 -0.009 0.000 2.236 62 N HA 0.076 4.815 4.740 -0.001 0.000 0.196 62 N C 0.349 175.844 175.510 -0.026 0.000 1.114 62 N CA 0.487 53.528 53.050 -0.015 0.000 0.859 62 N CB -0.271 38.206 38.487 -0.017 0.000 0.982 62 N HN 0.735 nan 8.380 nan 0.000 0.493 63 N N 0.218 118.905 118.700 -0.022 0.000 2.482 63 N HA 0.392 5.132 4.740 -0.001 0.000 0.279 63 N C -0.589 174.903 175.510 -0.031 0.000 1.182 63 N CA -0.619 52.413 53.050 -0.030 0.000 0.969 63 N CB 1.586 40.063 38.487 -0.015 0.000 1.201 63 N HN -0.058 nan 8.380 nan 0.000 0.523 64 L N 0.685 121.879 121.223 -0.047 0.000 2.365 64 L HA 0.696 5.035 4.340 -0.001 0.000 0.267 64 L C -0.592 176.275 176.870 -0.004 0.000 1.033 64 L CA -0.968 53.847 54.840 -0.042 0.000 0.802 64 L CB 1.573 43.568 42.059 -0.106 0.000 1.267 64 L HN 0.188 nan 8.230 nan 0.000 0.457 65 V N 1.232 121.157 119.914 0.018 0.000 2.653 65 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 65 V C -0.772 175.363 176.094 0.067 0.000 1.097 65 V CA -0.535 61.791 62.300 0.043 0.000 0.908 65 V CB 2.079 33.921 31.823 0.031 0.000 1.024 65 V HN 0.386 nan 8.190 nan 0.000 0.435 66 V N 4.607 124.586 119.914 0.109 0.000 2.409 66 V HA 0.523 4.642 4.120 -0.001 0.000 0.290 66 V C 0.149 176.296 176.094 0.088 0.000 1.017 66 V CA -0.744 61.636 62.300 0.132 0.000 0.841 66 V CB 1.587 33.578 31.823 0.280 0.000 1.003 66 V HN 0.985 nan 8.190 nan 0.000 0.426 67 N N 4.366 123.099 118.700 0.056 0.000 2.696 67 N HA -0.208 4.531 4.740 -0.001 0.000 0.256 67 N C 1.258 176.787 175.510 0.032 0.000 1.031 67 N CA 1.490 54.561 53.050 0.035 0.000 0.730 67 N CB -0.976 37.526 38.487 0.024 0.000 0.894 67 N HN 1.489 nan 8.380 nan 0.000 0.544 68 G N -1.222 107.598 108.800 0.033 0.000 2.302 68 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.263 68 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.263 68 G C 0.126 175.045 174.900 0.033 0.000 0.995 68 G CA 0.884 46.001 45.100 0.028 0.000 0.622 68 G HN 0.392 nan 8.290 nan 0.000 0.538 69 K N 1.626 122.052 120.400 0.044 0.000 2.263 69 K HA 0.287 4.606 4.320 -0.001 0.000 0.282 69 K C 0.323 176.961 176.600 0.062 0.000 1.089 69 K CA -0.349 55.968 56.287 0.050 0.000 0.907 69 K CB 1.150 33.682 32.500 0.054 0.000 1.148 69 K HN 0.624 nan 8.250 nan 0.000 0.470 70 E N 4.591 124.818 120.200 0.045 0.000 2.351 70 E HA 0.024 4.373 4.350 -0.001 0.000 0.266 70 E C -0.376 176.250 176.600 0.044 0.000 1.031 70 E CA -0.258 56.164 56.400 0.037 0.000 0.911 70 E CB 0.479 30.194 29.700 0.025 0.000 0.986 70 E HN 0.286 nan 8.360 nan 0.000 0.446 71 I N 5.812 126.403 120.570 0.035 0.000 2.437 71 I HA 0.272 4.441 4.170 -0.001 0.000 0.298 71 I C 0.385 176.496 176.117 -0.010 0.000 0.984 71 I CA -0.830 60.488 61.300 0.030 0.000 1.214 71 I CB 1.340 39.345 38.000 0.010 0.000 1.365 71 I HN 0.533 nan 8.210 nan 0.000 0.469 72 I N 5.501 126.074 120.570 0.006 0.000 2.342 72 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 72 I C -0.143 175.953 176.117 -0.036 0.000 1.010 72 I CA -0.616 60.680 61.300 -0.006 0.000 1.308 72 I CB 1.235 39.249 38.000 0.023 0.000 1.400 72 I HN 0.120 nan 8.210 nan 0.000 0.488 73 V N 7.364 127.243 119.914 -0.058 0.000 2.370 73 V HA 0.352 4.472 4.120 -0.001 0.000 0.283 73 V C 0.207 176.271 176.094 -0.051 0.000 1.023 73 V CA -0.624 61.627 62.300 -0.080 0.000 0.857 73 V CB 1.279 33.040 31.823 -0.103 0.000 0.985 73 V HN 0.708 nan 8.190 nan 0.000 0.443 74 K N 2.815 123.190 120.400 -0.042 0.000 2.303 74 K HA 0.918 5.237 4.320 -0.001 0.000 0.233 74 K C -0.162 176.427 176.600 -0.018 0.000 1.046 74 K CA -0.604 55.657 56.287 -0.043 0.000 0.895 74 K CB 2.001 34.455 32.500 -0.076 0.000 1.220 74 K HN 0.646 nan 8.250 nan 0.000 0.470 75 A N 1.459 124.269 122.820 -0.018 0.000 3.214 75 A HA 0.124 4.443 4.320 -0.001 0.000 0.203 75 A C -1.104 176.483 177.584 0.005 0.000 0.960 75 A CA -0.489 51.553 52.037 0.008 0.000 1.113 75 A CB 0.288 19.291 19.000 0.007 0.000 1.280 75 A HN 0.464 nan 8.150 nan 0.000 0.573 76 E N 0.729 120.926 120.200 -0.007 0.000 2.089 76 E HA 0.242 4.592 4.350 -0.001 0.000 0.284 76 E C 0.549 177.170 176.600 0.034 0.000 1.023 76 E CA -0.401 55.987 56.400 -0.020 0.000 0.819 76 E CB 1.050 30.698 29.700 -0.086 0.000 1.076 76 E HN 0.473 nan 8.360 nan 0.000 0.396 77 R N 1.219 121.747 120.500 0.047 0.000 2.235 77 R HA -0.043 4.297 4.340 -0.001 0.000 0.213 77 R C -0.262 176.105 176.300 0.112 0.000 1.059 77 R CA 0.745 56.908 56.100 0.104 0.000 0.997 77 R CB 0.233 30.585 30.300 0.088 0.000 0.884 77 R HN 0.349 nan 8.270 nan 0.000 0.462 78 D N -0.285 120.121 120.400 0.009 0.000 2.349 78 D HA 0.142 4.781 4.640 -0.001 0.000 0.232 78 D C -1.850 174.348 176.300 -0.171 0.000 1.071 78 D CA -1.959 51.994 54.000 -0.078 0.000 0.832 78 D CB 1.871 42.631 40.800 -0.068 0.000 1.086 78 D HN -0.239 nan 8.370 nan 0.000 0.504 79 P HA -0.207 nan 4.420 nan 0.000 0.217 79 P C 1.113 178.185 177.300 -0.380 0.000 1.148 79 P CA 0.990 63.822 63.100 -0.445 0.000 0.834 79 P CB 0.228 31.431 31.700 -0.828 0.000 0.783 80 E N -0.691 119.336 120.200 -0.289 0.000 2.482 80 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 80 E C 0.859 177.342 176.600 -0.195 0.000 1.047 80 E CA 0.851 57.127 56.400 -0.208 0.000 0.869 80 E CB -1.159 28.451 29.700 -0.150 0.000 0.836 80 E HN 0.318 nan 8.360 nan 0.000 0.520 81 N N 0.120 118.694 118.700 -0.209 0.000 2.336 81 N HA 0.176 4.915 4.740 -0.001 0.000 0.189 81 N C 1.491 176.834 175.510 -0.278 0.000 1.113 81 N CA -0.083 52.850 53.050 -0.195 0.000 0.858 81 N CB 0.183 38.584 38.487 -0.142 0.000 0.970 81 N HN 0.075 nan 8.380 nan 0.000 0.471 82 L N 0.231 121.197 121.223 -0.428 0.000 2.109 82 L HA 0.084 4.423 4.340 -0.001 0.000 0.207 82 L C 0.782 177.207 176.870 -0.743 0.000 1.086 82 L CA 0.364 54.767 54.840 -0.730 0.000 0.760 82 L CB -0.394 40.932 42.059 -1.221 0.000 0.910 82 L HN 0.088 nan 8.230 nan 0.000 0.437 83 A N -0.939 121.549 122.820 -0.553 0.000 2.546 83 A HA -0.218 4.102 4.320 -0.001 0.000 0.295 83 A C 0.599 178.044 177.584 -0.231 0.000 1.455 83 A CA 0.710 52.567 52.037 -0.300 0.000 0.730 83 A CB -2.307 16.577 19.000 -0.193 0.000 1.111 83 A HN 0.599 nan 8.150 nan 0.000 0.411 84 W N -0.396 120.926 121.300 0.037 0.000 2.425 84 W HA 0.101 4.761 4.660 -0.001 0.000 0.277 84 W C 2.186 178.725 176.519 0.033 0.000 1.231 84 W CA 0.883 58.256 57.345 0.046 0.000 1.248 84 W CB -0.210 29.294 29.460 0.073 0.000 1.117 84 W HN 0.774 nan 8.180 nan 0.000 0.568 85 G N 0.798 109.727 108.800 0.217 0.000 2.418 85 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 85 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 85 G C 1.165 176.117 174.900 0.087 0.000 1.158 85 G CA 1.086 46.267 45.100 0.135 0.000 0.771 85 G HN 0.300 nan 8.290 nan 0.000 0.545 86 E N -0.047 120.185 120.200 0.053 0.000 2.338 86 E HA -0.017 4.332 4.350 -0.001 0.000 0.197 86 E C 2.028 178.655 176.600 0.046 0.000 1.007 86 E CA 0.683 57.102 56.400 0.032 0.000 0.849 86 E CB -0.074 29.626 29.700 -0.000 0.000 0.774 86 E HN 0.791 nan 8.360 nan 0.000 0.506 87 I N -4.961 115.656 120.570 0.079 0.000 3.927 87 I HA 0.460 4.629 4.170 -0.001 0.000 0.332 87 I C 1.070 177.249 176.117 0.104 0.000 1.485 87 I CA 0.097 61.450 61.300 0.089 0.000 1.131 87 I CB 0.524 38.584 38.000 0.100 0.000 1.092 87 I HN 0.055 nan 8.210 nan 0.000 0.410 88 G N 1.676 110.537 108.800 0.101 0.000 2.184 88 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 88 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 88 G C 0.282 175.236 174.900 0.090 0.000 0.975 88 G CA 0.231 45.381 45.100 0.084 0.000 0.642 88 G HN 0.329 nan 8.290 nan 0.000 0.536 89 V N 1.400 121.400 119.914 0.143 0.000 2.493 89 V HA 0.128 4.247 4.120 -0.001 0.000 0.292 89 V C 1.227 177.351 176.094 0.050 0.000 1.016 89 V CA 1.074 63.434 62.300 0.100 0.000 1.097 89 V CB 1.086 33.017 31.823 0.180 0.000 0.947 89 V HN 0.380 nan 8.190 nan 0.000 0.479 90 D N 3.657 124.051 120.400 -0.011 0.000 2.323 90 D HA 0.225 4.864 4.640 -0.001 0.000 0.218 90 D C 0.504 176.762 176.300 -0.070 0.000 0.973 90 D CA 0.773 54.763 54.000 -0.018 0.000 0.890 90 D CB 0.866 41.657 40.800 -0.014 0.000 1.011 90 D HN 0.414 nan 8.370 nan 0.000 0.499 91 I N 1.522 122.017 120.570 -0.125 0.000 2.493 91 I HA 0.259 4.429 4.170 -0.001 0.000 0.298 91 I C -0.596 175.336 176.117 -0.310 0.000 0.998 91 I CA -0.753 60.444 61.300 -0.171 0.000 1.137 91 I CB 2.741 40.662 38.000 -0.132 0.000 1.310 91 I HN -0.364 nan 8.210 nan 0.000 0.445 92 V N 6.409 126.117 119.914 -0.344 0.000 2.443 92 V HA 0.257 4.376 4.120 -0.001 0.000 0.293 92 V C -0.153 175.727 176.094 -0.357 0.000 1.021 92 V CA -0.696 61.285 62.300 -0.531 0.000 0.848 92 V CB 2.060 33.394 31.823 -0.815 0.000 0.998 92 V HN 0.391 nan 8.190 nan 0.000 0.424 93 V N 3.996 123.742 119.914 -0.281 0.000 2.389 93 V HA 0.282 4.401 4.120 -0.001 0.000 0.264 93 V C 0.326 176.354 176.094 -0.109 0.000 1.049 93 V CA -0.336 61.882 62.300 -0.137 0.000 0.932 93 V CB 1.318 33.107 31.823 -0.057 0.000 1.011 93 V HN 0.894 nan 8.190 nan 0.000 0.475 94 E N 4.308 124.469 120.200 -0.065 0.000 1.996 94 E HA 0.242 4.592 4.350 -0.001 0.000 0.280 94 E C 0.479 177.138 176.600 0.099 0.000 1.092 94 E CA -0.134 56.286 56.400 0.033 0.000 0.862 94 E CB 0.560 30.312 29.700 0.087 0.000 1.066 94 E HN 0.674 nan 8.360 nan 0.000 0.396 95 S N 1.358 117.129 115.700 0.118 0.000 2.835 95 S HA 0.059 4.528 4.470 -0.001 0.000 0.248 95 S C 0.846 175.506 174.600 0.099 0.000 1.070 95 S CA -0.011 58.254 58.200 0.108 0.000 1.090 95 S CB -0.111 63.157 63.200 0.114 0.000 0.978 95 S HN 0.401 nan 8.310 nan 0.000 0.510 96 T N -2.752 111.860 114.554 0.096 0.000 3.044 96 T HA 0.440 4.789 4.350 -0.001 0.000 0.250 96 T C 1.768 176.442 174.700 -0.043 0.000 1.081 96 T CA 0.784 62.909 62.100 0.042 0.000 1.040 96 T CB -0.353 68.534 68.868 0.032 0.000 0.962 96 T HN 1.326 nan 8.240 nan 0.000 0.506 97 G N 1.947 110.724 108.800 -0.038 0.000 2.184 97 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 97 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 97 G C 1.200 176.012 174.900 -0.147 0.000 0.975 97 G CA 0.427 45.490 45.100 -0.063 0.000 0.642 97 G HN 0.508 nan 8.290 nan 0.000 0.536 98 R N -0.782 119.527 120.500 -0.318 0.000 2.167 98 R HA 0.257 4.597 4.340 -0.001 0.000 0.201 98 R C 0.780 176.733 176.300 -0.579 0.000 1.024 98 R CA 0.633 56.381 56.100 -0.587 0.000 1.053 98 R CB -0.260 29.377 30.300 -1.106 0.000 0.987 98 R HN 0.429 nan 8.270 nan 0.000 0.493 99 F N 2.099 122.101 119.950 0.086 0.000 2.753 99 F HA 0.234 4.760 4.527 -0.001 0.000 0.314 99 F C 1.314 177.168 175.800 0.090 0.000 1.215 99 F CA -0.502 57.555 58.000 0.096 0.000 1.243 99 F CB 0.017 39.102 39.000 0.141 0.000 1.400 99 F HN -0.072 nan 8.300 nan 0.000 0.548 100 T N -3.229 111.412 114.554 0.145 0.000 3.043 100 T HA 0.018 4.368 4.350 -0.001 0.000 0.263 100 T C 0.903 175.673 174.700 0.116 0.000 1.094 100 T CA 0.184 62.351 62.100 0.111 0.000 1.127 100 T CB -0.033 68.869 68.868 0.056 0.000 0.905 100 T HN 0.147 nan 8.240 nan 0.000 0.490 101 K N 1.890 122.368 120.400 0.130 0.000 2.339 101 K HA 0.233 4.553 4.320 -0.001 0.000 0.286 101 K C 1.311 177.985 176.600 0.123 0.000 1.050 101 K CA -0.576 55.777 56.287 0.111 0.000 0.956 101 K CB 0.716 33.278 32.500 0.103 0.000 0.990 101 K HN -0.031 nan 8.250 nan 0.000 0.475 102 R N 3.232 123.791 120.500 0.099 0.000 2.153 102 R HA -0.255 4.084 4.340 -0.001 0.000 0.252 102 R C 1.477 177.832 176.300 0.092 0.000 1.158 102 R CA 2.435 58.593 56.100 0.097 0.000 0.975 102 R CB -0.020 30.328 30.300 0.079 0.000 0.871 102 R HN 0.828 nan 8.270 nan 0.000 0.450 103 E N -0.597 119.651 120.200 0.080 0.000 2.204 103 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 103 E C 1.085 177.720 176.600 0.058 0.000 0.989 103 E CA 1.377 57.813 56.400 0.061 0.000 0.824 103 E CB -0.105 29.624 29.700 0.050 0.000 0.756 103 E HN 0.314 nan 8.360 nan 0.000 0.477 104 D N 1.435 121.895 120.400 0.100 0.000 2.144 104 D HA -0.023 4.616 4.640 -0.001 0.000 0.207 104 D C 2.149 178.468 176.300 0.032 0.000 0.970 104 D CA 1.433 55.481 54.000 0.081 0.000 0.853 104 D CB -0.439 40.548 40.800 0.311 0.000 1.007 104 D HN 0.308 nan 8.370 nan 0.000 0.469 105 A N 1.667 124.593 122.820 0.177 0.000 1.948 105 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 105 A C 2.309 180.012 177.584 0.197 0.000 1.177 105 A CA 2.361 54.549 52.037 0.252 0.000 0.636 105 A CB -0.817 18.325 19.000 0.236 0.000 0.815 105 A HN 0.246 nan 8.150 nan 0.000 0.449 106 A N -0.578 122.312 122.820 0.116 0.000 2.139 106 A HA -0.164 4.155 4.320 -0.001 0.000 0.221 106 A C 1.926 179.537 177.584 0.045 0.000 1.159 106 A CA 1.793 53.883 52.037 0.089 0.000 0.662 106 A CB -0.353 18.681 19.000 0.057 0.000 0.796 106 A HN 0.393 nan 8.150 nan 0.000 0.463 107 K N -0.174 120.200 120.400 -0.043 0.000 2.103 107 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 107 K C 1.651 178.185 176.600 -0.110 0.000 1.048 107 K CA 1.465 57.663 56.287 -0.148 0.000 0.930 107 K CB -0.677 31.623 32.500 -0.334 0.000 0.716 107 K HN 0.703 nan 8.250 nan 0.000 0.444 108 H N 0.691 119.825 119.070 0.107 0.000 2.387 108 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 108 H C 2.187 177.659 175.328 0.240 0.000 1.090 108 H CA 0.997 57.205 56.048 0.266 0.000 1.332 108 H CB -0.015 29.863 29.762 0.193 0.000 1.386 108 H HN 0.106 nan 8.280 nan 0.000 0.516 109 L N 0.434 121.801 121.223 0.239 0.000 2.156 109 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 109 L C 2.094 179.040 176.870 0.126 0.000 1.095 109 L CA 0.977 55.923 54.840 0.177 0.000 0.770 109 L CB -0.279 41.863 42.059 0.138 0.000 0.914 109 L HN 0.224 nan 8.230 nan 0.000 0.439 110 E N 0.236 120.485 120.200 0.082 0.000 2.418 110 E HA -0.075 4.275 4.350 -0.001 0.000 0.197 110 E C 1.948 178.570 176.600 0.037 0.000 1.026 110 E CA 0.700 57.122 56.400 0.036 0.000 0.862 110 E CB 0.075 29.770 29.700 -0.008 0.000 0.799 110 E HN 0.453 nan 8.360 nan 0.000 0.518 111 A N -0.047 122.827 122.820 0.089 0.000 2.238 111 A HA 0.324 4.643 4.320 -0.001 0.000 0.210 111 A C 1.641 179.309 177.584 0.140 0.000 1.179 111 A CA 0.773 52.850 52.037 0.066 0.000 0.827 111 A CB 0.238 19.247 19.000 0.015 0.000 0.856 111 A HN 0.310 nan 8.150 nan 0.000 0.488 112 G N -2.296 106.617 108.800 0.188 0.000 2.205 112 G HA2 0.203 4.162 3.960 -0.001 0.000 0.180 112 G HA3 0.203 4.162 3.960 -0.001 0.000 0.180 112 G C 0.484 175.513 174.900 0.216 0.000 1.004 112 G CA 0.127 45.334 45.100 0.179 0.000 0.670 112 G HN 1.318 nan 8.290 nan 0.000 0.496 113 A N -0.027 122.956 122.820 0.271 0.000 2.267 113 A HA 0.794 5.113 4.320 -0.001 0.000 0.271 113 A C 1.149 178.810 177.584 0.130 0.000 1.131 113 A CA 0.873 53.008 52.037 0.163 0.000 0.818 113 A CB 0.438 19.484 19.000 0.078 0.000 1.118 113 A HN 0.347 nan 8.150 nan 0.000 0.501 114 K N -0.780 119.670 120.400 0.084 0.000 2.474 114 K HA 0.202 4.521 4.320 -0.001 0.000 0.204 114 K C -0.538 176.116 176.600 0.091 0.000 1.220 114 K CA 0.187 56.538 56.287 0.108 0.000 0.966 114 K CB 0.526 33.061 32.500 0.058 0.000 1.049 114 K HN 0.386 nan 8.250 nan 0.000 0.554 115 K N 1.309 121.729 120.400 0.035 0.000 2.527 115 K HA 0.446 4.765 4.320 -0.001 0.000 0.260 115 K C -1.210 175.380 176.600 -0.016 0.000 0.937 115 K CA -0.702 55.595 56.287 0.017 0.000 0.826 115 K CB 2.942 35.426 32.500 -0.027 0.000 1.359 115 K HN -0.226 nan 8.250 nan 0.000 0.434 116 V N 3.057 122.978 119.914 0.010 0.000 2.577 116 V HA 0.502 4.622 4.120 -0.001 0.000 0.303 116 V C -0.303 175.778 176.094 -0.022 0.000 1.042 116 V CA -0.822 61.455 62.300 -0.039 0.000 0.872 116 V CB 1.964 33.803 31.823 0.026 0.000 0.998 116 V HN 0.608 nan 8.190 nan 0.000 0.423 117 I N 5.560 126.094 120.570 -0.060 0.000 2.328 117 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 117 I C -0.358 175.760 176.117 0.002 0.000 1.012 117 I CA -0.352 60.928 61.300 -0.032 0.000 1.195 117 I CB 1.440 39.404 38.000 -0.061 0.000 1.350 117 I HN 0.468 nan 8.210 nan 0.000 0.464 118 I N 5.609 126.204 120.570 0.043 0.000 2.379 118 I HA 0.026 4.196 4.170 -0.001 0.000 0.290 118 I C 1.093 177.279 176.117 0.116 0.000 1.063 118 I CA -0.008 61.340 61.300 0.081 0.000 1.351 118 I CB 1.017 39.074 38.000 0.095 0.000 1.410 118 I HN 0.618 nan 8.210 nan 0.000 0.505 119 S N 5.675 121.462 115.700 0.145 0.000 3.864 119 S HA 0.639 5.108 4.470 -0.001 0.000 0.202 119 S C 0.079 174.793 174.600 0.190 0.000 1.402 119 S CA -0.175 58.184 58.200 0.264 0.000 1.072 119 S CB -0.408 62.953 63.200 0.267 0.000 1.383 119 S HN 0.837 nan 8.310 nan 0.000 0.458 120 A N 1.019 123.945 122.820 0.178 0.000 2.481 120 A HA 0.639 4.958 4.320 -0.001 0.000 0.295 120 A C -3.280 174.357 177.584 0.087 0.000 0.986 120 A CA -1.300 50.792 52.037 0.091 0.000 0.617 120 A CB -0.329 18.691 19.000 0.033 0.000 1.364 120 A HN 0.371 nan 8.150 nan 0.000 0.452 121 P HA 0.391 nan 4.420 nan 0.000 0.272 121 P C -0.747 176.580 177.300 0.046 0.000 1.248 121 P CA 0.311 63.438 63.100 0.045 0.000 0.799 121 P CB 0.333 32.048 31.700 0.025 0.000 0.997 122 K N 1.687 122.119 120.400 0.053 0.000 2.687 122 K HA 0.317 4.636 4.320 -0.001 0.000 0.249 122 K C -0.749 175.882 176.600 0.053 0.000 0.994 122 K CA -0.281 56.034 56.287 0.047 0.000 0.913 122 K CB -0.430 32.098 32.500 0.048 0.000 1.202 122 K HN 0.405 nan 8.250 nan 0.000 0.460 123 N N 1.074 119.802 118.700 0.046 0.000 2.979 123 N HA -0.162 4.577 4.740 -0.001 0.000 0.234 123 N C -0.443 175.103 175.510 0.060 0.000 0.938 123 N CA 1.238 54.317 53.050 0.049 0.000 0.961 123 N CB -0.778 37.740 38.487 0.050 0.000 1.089 123 N HN 0.844 nan 8.380 nan 0.000 0.576 124 E N 1.973 122.210 120.200 0.061 0.000 2.459 124 E HA -0.068 4.281 4.350 -0.001 0.000 0.264 124 E C 0.363 177.008 176.600 0.076 0.000 1.055 124 E CA 0.498 56.941 56.400 0.072 0.000 0.957 124 E CB 0.647 30.382 29.700 0.059 0.000 0.952 124 E HN 0.061 nan 8.360 nan 0.000 0.448 125 D N 1.317 121.784 120.400 0.112 0.000 2.144 125 D HA 0.096 4.735 4.640 -0.001 0.000 0.200 125 D C 0.668 176.998 176.300 0.050 0.000 0.978 125 D CA 1.071 55.168 54.000 0.162 0.000 0.833 125 D CB 0.232 41.215 40.800 0.305 0.000 0.961 125 D HN 0.451 nan 8.370 nan 0.000 0.470 126 I N -0.573 119.963 120.570 -0.056 0.000 2.787 126 I HA 0.080 4.249 4.170 -0.001 0.000 0.294 126 I C -1.389 174.675 176.117 -0.088 0.000 1.365 126 I CA -0.272 60.917 61.300 -0.184 0.000 1.029 126 I CB 2.343 39.992 38.000 -0.586 0.000 1.313 126 I HN -0.311 nan 8.210 nan 0.000 0.431 127 T N 7.201 121.712 114.554 -0.072 0.000 2.794 127 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 127 T C -0.523 174.139 174.700 -0.063 0.000 0.987 127 T CA -0.233 61.840 62.100 -0.046 0.000 0.993 127 T CB 1.088 69.940 68.868 -0.027 0.000 0.939 127 T HN 0.283 nan 8.240 nan 0.000 0.449 128 I N 2.402 122.933 120.570 -0.066 0.000 2.619 128 I HA 0.483 4.653 4.170 -0.001 0.000 0.292 128 I C -0.934 175.123 176.117 -0.099 0.000 1.100 128 I CA -1.042 60.206 61.300 -0.087 0.000 1.043 128 I CB 2.429 40.365 38.000 -0.106 0.000 1.239 128 I HN 0.277 nan 8.210 nan 0.000 0.420 129 V N 6.057 125.908 119.914 -0.105 0.000 2.409 129 V HA 0.389 4.508 4.120 -0.001 0.000 0.291 129 V C 0.212 176.226 176.094 -0.134 0.000 1.020 129 V CA -0.739 61.496 62.300 -0.108 0.000 0.848 129 V CB 1.701 33.471 31.823 -0.089 0.000 0.990 129 V HN 0.592 nan 8.190 nan 0.000 0.430 130 M N 3.472 122.980 119.600 -0.152 0.000 2.252 130 M HA 0.256 4.736 4.480 -0.001 0.000 0.348 130 M C 1.407 177.629 176.300 -0.130 0.000 1.334 130 M CA 1.390 56.584 55.300 -0.177 0.000 1.071 130 M CB -0.125 32.374 32.600 -0.168 0.000 1.763 130 M HN 1.081 nan 8.290 nan 0.000 0.452 131 G N 2.741 111.457 108.800 -0.140 0.000 2.258 131 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.233 131 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.233 131 G C 0.575 175.429 174.900 -0.076 0.000 1.006 131 G CA 0.268 45.314 45.100 -0.090 0.000 0.620 131 G HN 0.527 nan 8.290 nan 0.000 0.511 132 V N 1.144 121.006 119.914 -0.088 0.000 2.788 132 V HA 0.225 4.345 4.120 -0.001 0.000 0.241 132 V C 1.460 177.511 176.094 -0.072 0.000 1.083 132 V CA 1.952 64.208 62.300 -0.074 0.000 1.103 132 V CB 0.280 32.055 31.823 -0.080 0.000 0.800 132 V HN 0.798 nan 8.190 nan 0.000 0.476 133 N N 0.013 118.659 118.700 -0.089 0.000 2.261 133 N HA -0.046 4.693 4.740 -0.001 0.000 0.241 133 N C 1.339 176.799 175.510 -0.083 0.000 1.374 133 N CA 0.125 53.134 53.050 -0.068 0.000 0.802 133 N CB -0.153 38.302 38.487 -0.053 0.000 1.339 133 N HN 0.410 nan 8.380 nan 0.000 0.498 134 Q N 1.444 121.138 119.800 -0.176 0.000 2.297 134 Q HA -0.203 4.137 4.340 -0.001 0.000 0.208 134 Q C 0.596 176.546 176.000 -0.084 0.000 0.981 134 Q CA 1.846 57.464 55.803 -0.309 0.000 0.876 134 Q CB -0.657 27.610 28.738 -0.785 0.000 0.921 134 Q HN 0.602 nan 8.270 nan 0.000 0.446 135 D N 0.703 121.102 120.400 -0.001 0.000 2.310 135 D HA -0.145 4.495 4.640 -0.001 0.000 0.212 135 D C 0.937 177.333 176.300 0.159 0.000 0.965 135 D CA 0.617 54.697 54.000 0.134 0.000 0.879 135 D CB -0.104 40.741 40.800 0.075 0.000 0.921 135 D HN 0.206 nan 8.370 nan 0.000 0.510 136 K N -0.029 120.447 120.400 0.127 0.000 2.458 136 K HA 0.005 4.325 4.320 -0.001 0.000 0.194 136 K C 0.431 177.170 176.600 0.231 0.000 1.024 136 K CA -0.327 56.039 56.287 0.131 0.000 1.108 136 K CB -0.196 32.343 32.500 0.065 0.000 0.846 136 K HN 0.324 nan 8.250 nan 0.000 0.518 137 Y N 2.491 122.899 120.300 0.181 0.000 2.286 137 Y HA 0.152 4.701 4.550 -0.001 0.000 0.347 137 Y C -1.487 174.587 175.900 0.290 0.000 1.351 137 Y CA -1.111 57.162 58.100 0.288 0.000 1.640 137 Y CB 0.703 39.339 38.460 0.292 0.000 1.560 137 Y HN -0.114 nan 8.280 nan 0.000 0.574 138 P HA 0.193 nan 4.420 nan 0.000 0.392 138 P C 0.233 177.343 177.300 -0.317 0.000 1.177 138 P CA 0.215 62.993 63.100 -0.536 0.000 1.405 138 P CB 1.412 32.965 31.700 -0.245 0.000 1.457 139 K N 0.638 120.871 120.400 -0.278 0.000 2.099 139 K HA 0.213 4.532 4.320 -0.001 0.000 0.203 139 K C 2.051 178.608 176.600 -0.072 0.000 1.047 139 K CA 1.353 57.564 56.287 -0.127 0.000 0.963 139 K CB -0.411 32.022 32.500 -0.110 0.000 0.759 139 K HN -0.011 nan 8.250 nan 0.000 0.451 140 A N 1.227 123.887 122.820 -0.266 0.000 1.970 140 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 140 A C 0.269 177.747 177.584 -0.178 0.000 1.170 140 A CA 0.669 52.532 52.037 -0.290 0.000 0.645 140 A CB -0.414 18.275 19.000 -0.517 0.000 0.816 140 A HN 0.352 nan 8.150 nan 0.000 0.447 141 H N -1.396 117.702 119.070 0.046 0.000 2.541 141 H HA 0.494 5.050 4.556 -0.001 0.000 0.316 141 H C 0.313 175.728 175.328 0.144 0.000 1.043 141 H CA -0.531 55.604 56.048 0.145 0.000 1.232 141 H CB 0.823 30.690 29.762 0.175 0.000 1.406 141 H HN 0.387 nan 8.280 nan 0.000 0.469 142 H N 1.771 120.975 119.070 0.224 0.000 2.800 142 H HA 0.160 4.715 4.556 -0.001 0.000 0.257 142 H C -0.114 175.298 175.328 0.140 0.000 0.967 142 H CA 0.261 56.407 56.048 0.162 0.000 1.192 142 H CB 1.326 31.150 29.762 0.104 0.000 1.441 142 H HN 0.272 nan 8.280 nan 0.000 0.461 143 V N 3.347 123.417 119.914 0.259 0.000 2.266 143 V HA 0.211 4.331 4.120 -0.001 0.000 0.271 143 V C -0.517 175.657 176.094 0.133 0.000 1.032 143 V CA -0.320 62.081 62.300 0.168 0.000 0.806 143 V CB 0.688 32.603 31.823 0.153 0.000 1.052 143 V HN 0.124 nan 8.190 nan 0.000 0.449 144 I N 3.038 123.666 120.570 0.098 0.000 2.385 144 I HA 0.447 4.616 4.170 -0.001 0.000 0.294 144 I C 0.567 176.702 176.117 0.031 0.000 0.988 144 I CA 0.224 61.554 61.300 0.051 0.000 1.265 144 I CB 1.860 39.869 38.000 0.015 0.000 1.388 144 I HN 0.489 nan 8.210 nan 0.000 0.480 145 S N 4.147 119.859 115.700 0.020 0.000 2.462 145 S HA 0.280 4.750 4.470 -0.001 0.000 0.294 145 S C 0.593 175.200 174.600 0.012 0.000 1.144 145 S CA -0.609 57.610 58.200 0.032 0.000 1.088 145 S CB 0.459 63.681 63.200 0.037 0.000 1.009 145 S HN 0.768 nan 8.310 nan 0.000 0.484 146 N N 3.279 121.998 118.700 0.032 0.000 2.336 146 N HA 0.241 4.980 4.740 -0.001 0.000 0.189 146 N C 0.612 176.151 175.510 0.049 0.000 1.113 146 N CA 0.504 53.544 53.050 -0.017 0.000 0.858 146 N CB -0.132 38.294 38.487 -0.101 0.000 0.970 146 N HN 0.913 nan 8.380 nan 0.000 0.471 147 A N 0.224 123.109 122.820 0.109 0.000 6.215 147 A HA -0.206 4.113 4.320 -0.001 0.000 0.239 147 A C 0.129 177.860 177.584 0.244 0.000 2.274 147 A CA 0.394 52.506 52.037 0.124 0.000 0.700 147 A CB -1.862 17.175 19.000 0.062 0.000 0.946 147 A HN 0.527 nan 8.150 nan 0.000 0.354 148 S N -1.297 114.508 115.700 0.175 0.000 2.722 148 S HA 0.514 4.984 4.470 -0.001 0.000 0.292 148 S C 1.422 176.176 174.600 0.257 0.000 1.135 148 S CA 0.104 58.389 58.200 0.141 0.000 1.003 148 S CB 0.950 64.179 63.200 0.049 0.000 1.067 148 S HN 2.316 nan 8.310 nan 0.000 0.546 149 C N -0.305 119.097 119.300 0.169 0.000 2.435 149 C HA 0.028 4.487 4.460 -0.001 0.000 0.279 149 C C 2.478 177.573 174.990 0.176 0.000 1.321 149 C CA 0.849 60.077 59.018 0.351 0.000 1.752 149 C CB -2.248 25.711 27.740 0.364 0.000 1.959 149 C HN 0.904 nan 8.230 nan 0.000 0.500 150 T N 1.637 116.272 114.554 0.135 0.000 2.737 150 T HA -0.110 4.240 4.350 -0.001 0.000 0.265 150 T C 1.895 176.511 174.700 -0.139 0.000 1.038 150 T CA 2.298 64.368 62.100 -0.051 0.000 1.144 150 T CB -0.654 68.271 68.868 0.095 0.000 0.866 150 T HN 0.663 nan 8.240 nan 0.000 0.434 151 T N 2.107 116.631 114.554 -0.049 0.000 2.833 151 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 151 T C 1.916 176.561 174.700 -0.092 0.000 1.054 151 T CA 1.135 63.192 62.100 -0.072 0.000 1.135 151 T CB -0.399 68.453 68.868 -0.028 0.000 0.869 151 T HN 0.363 nan 8.240 nan 0.000 0.466 152 N N -0.001 118.672 118.700 -0.045 0.000 2.270 152 N HA -0.038 4.701 4.740 -0.001 0.000 0.181 152 N C 2.025 177.474 175.510 -0.101 0.000 1.016 152 N CA 0.773 53.795 53.050 -0.047 0.000 0.870 152 N CB -0.312 38.195 38.487 0.033 0.000 0.979 152 N HN 0.409 nan 8.380 nan 0.000 0.431 153 C N -0.206 118.960 119.300 -0.223 0.000 2.476 153 C HA 0.125 4.584 4.460 -0.001 0.000 0.278 153 C C 2.463 177.376 174.990 -0.128 0.000 1.274 153 C CA 0.301 59.166 59.018 -0.254 0.000 1.713 153 C CB -1.110 26.145 27.740 -0.808 0.000 2.039 153 C HN 0.503 nan 8.230 nan 0.000 0.484 154 L N 2.160 123.225 121.223 -0.263 0.000 2.072 154 L HA 0.202 4.541 4.340 -0.001 0.000 0.205 154 L C 2.600 179.106 176.870 -0.606 0.000 1.079 154 L CA 2.463 56.993 54.840 -0.516 0.000 0.752 154 L CB -1.043 40.798 42.059 -0.362 0.000 0.906 154 L HN 0.352 nan 8.230 nan 0.000 0.436 155 A N 0.510 123.138 122.820 -0.321 0.000 1.859 155 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 155 A C 0.292 177.750 177.584 -0.211 0.000 1.198 155 A CA 2.200 54.090 52.037 -0.245 0.000 0.629 155 A CB -2.215 16.694 19.000 -0.152 0.000 0.830 155 A HN 0.455 nan 8.150 nan 0.000 0.446 156 P HA -0.213 nan 4.420 nan 0.000 0.218 156 P C 1.289 178.619 177.300 0.049 0.000 1.154 156 P CA 1.930 65.019 63.100 -0.020 0.000 0.872 156 P CB -0.229 31.496 31.700 0.042 0.000 0.790 157 F N -2.804 117.145 119.950 -0.001 0.000 2.746 157 F HA 0.534 5.061 4.527 -0.001 0.000 0.297 157 F C 1.893 177.714 175.800 0.035 0.000 1.113 157 F CA 0.182 58.197 58.000 0.025 0.000 1.367 157 F CB -1.257 37.764 39.000 0.035 0.000 1.111 157 F HN -0.203 nan 8.300 nan 0.000 0.590 158 A N 1.435 124.042 122.820 -0.356 0.000 1.968 158 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 158 A C 2.391 179.957 177.584 -0.031 0.000 1.169 158 A CA 1.417 53.327 52.037 -0.211 0.000 0.638 158 A CB -0.657 18.141 19.000 -0.337 0.000 0.812 158 A HN 0.459 nan 8.150 nan 0.000 0.446 159 K N 0.032 120.405 120.400 -0.046 0.000 2.057 159 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 159 K C 1.747 178.378 176.600 0.050 0.000 1.050 159 K CA 1.707 57.994 56.287 0.001 0.000 0.935 159 K CB -0.249 32.236 32.500 -0.025 0.000 0.715 159 K HN 0.232 nan 8.250 nan 0.000 0.439 160 V N 1.990 121.939 119.914 0.059 0.000 2.244 160 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 160 V C 2.463 178.577 176.094 0.032 0.000 1.042 160 V CA 1.591 63.915 62.300 0.041 0.000 1.006 160 V CB -0.466 31.413 31.823 0.093 0.000 0.641 160 V HN 0.317 nan 8.190 nan 0.000 0.446 161 L N -0.420 120.896 121.223 0.156 0.000 2.089 161 L HA -0.294 4.045 4.340 -0.001 0.000 0.213 161 L C 2.579 179.534 176.870 0.143 0.000 1.079 161 L CA 2.343 57.326 54.840 0.238 0.000 0.758 161 L CB -0.705 41.538 42.059 0.307 0.000 0.891 161 L HN 0.515 nan 8.230 nan 0.000 0.433 162 H N -0.344 118.744 119.070 0.029 0.000 2.307 162 H HA -0.101 4.454 4.556 -0.001 0.000 0.303 162 H C 2.199 177.501 175.328 -0.043 0.000 1.073 162 H CA 1.333 57.382 56.048 0.003 0.000 1.338 162 H CB 0.293 30.049 29.762 -0.011 0.000 1.389 162 H HN 0.110 nan 8.280 nan 0.000 0.503 163 E N 0.020 120.212 120.200 -0.013 0.000 2.268 163 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 163 E C 1.936 178.407 176.600 -0.215 0.000 0.995 163 E CA 0.615 56.960 56.400 -0.091 0.000 0.836 163 E CB 0.147 29.829 29.700 -0.031 0.000 0.763 163 E HN 0.504 nan 8.360 nan 0.000 0.491 164 Q N -0.738 118.866 119.800 -0.326 0.000 2.013 164 Q HA 0.021 4.360 4.340 -0.001 0.000 0.195 164 Q C 1.500 177.059 176.000 -0.734 0.000 0.974 164 Q CA 1.271 56.678 55.803 -0.660 0.000 0.826 164 Q CB -0.076 28.026 28.738 -1.059 0.000 0.895 164 Q HN 0.215 nan 8.270 nan 0.000 0.448 165 F N -1.382 118.540 119.950 -0.046 0.000 2.653 165 F HA 0.487 5.014 4.527 -0.001 0.000 0.288 165 F C 0.804 176.549 175.800 -0.092 0.000 1.121 165 F CA 0.417 58.388 58.000 -0.049 0.000 1.384 165 F CB 0.277 39.267 39.000 -0.016 0.000 1.115 165 F HN 0.109 nan 8.300 nan 0.000 0.599 166 G N 1.996 110.768 108.800 -0.046 0.000 3.409 166 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 166 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 166 G C -0.788 174.097 174.900 -0.025 0.000 1.017 166 G CA -0.935 44.044 45.100 -0.200 0.000 0.854 166 G HN 0.158 nan 8.290 nan 0.000 0.508 167 I N 2.253 122.860 120.570 0.062 0.000 2.428 167 I HA 0.369 4.538 4.170 -0.001 0.000 0.296 167 I C 1.423 177.624 176.117 0.141 0.000 0.985 167 I CA -0.834 60.568 61.300 0.169 0.000 1.260 167 I CB 1.665 39.806 38.000 0.236 0.000 1.389 167 I HN 0.320 nan 8.210 nan 0.000 0.484 168 V N 5.170 125.138 119.914 0.089 0.000 2.743 168 V HA 0.213 4.332 4.120 -0.001 0.000 0.237 168 V C 0.210 176.336 176.094 0.053 0.000 1.113 168 V CA 0.603 62.941 62.300 0.065 0.000 1.141 168 V CB -0.026 31.822 31.823 0.043 0.000 0.873 168 V HN 0.839 nan 8.190 nan 0.000 0.486 169 R N -0.685 119.843 120.500 0.046 0.000 2.634 169 R HA 0.691 5.030 4.340 -0.001 0.000 0.263 169 R C -0.685 175.634 176.300 0.032 0.000 1.060 169 R CA -0.383 55.736 56.100 0.032 0.000 0.898 169 R CB 1.687 32.000 30.300 0.022 0.000 1.253 169 R HN 0.241 nan 8.270 nan 0.000 0.461 170 G N 1.661 110.476 108.800 0.024 0.000 2.698 170 G HA2 0.624 4.583 3.960 -0.001 0.000 0.293 170 G HA3 0.624 4.583 3.960 -0.001 0.000 0.293 170 G C -1.292 173.617 174.900 0.016 0.000 1.437 170 G CA -0.832 44.284 45.100 0.026 0.000 0.852 170 G HN 0.244 nan 8.290 nan 0.000 0.499 171 M N 0.741 120.352 119.600 0.018 0.000 2.602 171 M HA 0.651 5.130 4.480 -0.001 0.000 0.312 171 M C -0.311 176.001 176.300 0.020 0.000 1.181 171 M CA -0.729 54.578 55.300 0.013 0.000 0.910 171 M CB 1.981 34.587 32.600 0.010 0.000 1.723 171 M HN 0.817 nan 8.290 nan 0.000 0.459 172 M N 0.369 119.979 119.600 0.016 0.000 2.550 172 M HA 0.805 5.284 4.480 -0.001 0.000 0.292 172 M C -1.317 174.995 176.300 0.021 0.000 1.221 172 M CA -0.288 55.027 55.300 0.026 0.000 0.873 172 M CB 2.576 35.192 32.600 0.027 0.000 1.727 172 M HN 0.449 nan 8.290 nan 0.000 0.459 173 T N 0.834 115.404 114.554 0.026 0.000 2.916 173 T HA 0.594 4.943 4.350 -0.001 0.000 0.298 173 T C -1.249 173.478 174.700 0.045 0.000 1.031 173 T CA -0.630 61.485 62.100 0.026 0.000 0.993 173 T CB 1.879 70.754 68.868 0.010 0.000 1.045 173 T HN 0.820 nan 8.240 nan 0.000 0.454 174 T N 2.215 116.812 114.554 0.073 0.000 2.791 174 T HA 0.515 4.864 4.350 -0.001 0.000 0.288 174 T C -0.439 174.330 174.700 0.115 0.000 0.999 174 T CA -0.499 61.681 62.100 0.133 0.000 0.952 174 T CB 0.250 69.268 68.868 0.251 0.000 0.938 174 T HN 0.344 nan 8.240 nan 0.000 0.444 175 V N 7.553 127.501 119.914 0.056 0.000 2.427 175 V HA 0.340 4.460 4.120 -0.001 0.000 0.268 175 V C 0.341 176.466 176.094 0.053 0.000 1.046 175 V CA -0.476 61.843 62.300 0.032 0.000 0.970 175 V CB 0.321 32.126 31.823 -0.030 0.000 1.001 175 V HN 0.824 nan 8.190 nan 0.000 0.476 176 H N 2.921 121.976 119.070 -0.026 0.000 2.637 176 H HA 0.456 5.011 4.556 -0.001 0.000 0.363 176 H C -0.212 175.079 175.328 -0.063 0.000 1.131 176 H CA -0.507 55.510 56.048 -0.052 0.000 1.183 176 H CB 2.305 32.066 29.762 -0.003 0.000 1.637 176 H HN 0.618 nan 8.280 nan 0.000 0.531 177 S N 2.678 118.216 115.700 -0.270 0.000 2.584 177 S HA 0.073 4.542 4.470 -0.001 0.000 0.270 177 S C -0.434 174.198 174.600 0.053 0.000 1.346 177 S CA -0.461 57.614 58.200 -0.208 0.000 1.018 177 S CB 0.072 63.057 63.200 -0.358 0.000 0.899 177 S HN 0.450 nan 8.310 nan 0.000 0.542 178 Y N 0.036 120.375 120.300 0.066 0.000 2.314 178 Y HA 0.616 5.165 4.550 -0.002 0.000 0.334 178 Y C 0.735 176.682 175.900 0.079 0.000 1.266 178 Y CA -1.053 57.094 58.100 0.078 0.000 1.391 178 Y CB -0.467 38.014 38.460 0.035 0.000 1.306 178 Y HN 0.655 nan 8.280 nan 0.000 0.558 179 T N -2.486 112.266 114.554 0.330 0.000 2.773 179 T HA 0.316 4.665 4.350 -0.001 0.000 0.278 179 T C 0.317 175.118 174.700 0.169 0.000 1.011 179 T CA -1.005 61.230 62.100 0.226 0.000 1.014 179 T CB 1.108 70.066 68.868 0.150 0.000 1.293 179 T HN 0.608 nan 8.240 nan 0.000 0.554 180 N N 0.304 119.074 118.700 0.116 0.000 2.571 180 N HA -0.027 4.712 4.740 -0.001 0.000 0.189 180 N C 0.788 176.339 175.510 0.067 0.000 1.154 180 N CA 0.602 53.697 53.050 0.076 0.000 0.907 180 N CB -0.238 38.286 38.487 0.062 0.000 0.977 180 N HN 0.746 nan 8.380 nan 0.000 0.449 181 D N -0.329 120.123 120.400 0.087 0.000 2.340 181 D HA 0.023 4.662 4.640 -0.001 0.000 0.220 181 D C 0.233 176.653 176.300 0.200 0.000 1.039 181 D CA 0.344 54.420 54.000 0.126 0.000 0.866 181 D CB 0.510 41.388 40.800 0.129 0.000 0.913 181 D HN 0.232 nan 8.370 nan 0.000 0.523 182 Q N -0.246 119.614 119.800 0.098 0.000 2.207 182 Q HA 0.470 4.809 4.340 -0.001 0.000 0.237 182 Q C -0.273 175.740 176.000 0.022 0.000 0.998 182 Q CA -0.960 54.864 55.803 0.033 0.000 0.951 182 Q CB 1.112 29.837 28.738 -0.023 0.000 1.213 182 Q HN -0.060 nan 8.270 nan 0.000 0.499 183 R N 0.584 121.073 120.500 -0.019 0.000 2.474 183 R HA 0.254 4.593 4.340 -0.001 0.000 0.295 183 R C 0.779 177.031 176.300 -0.080 0.000 0.980 183 R CA -0.299 55.787 56.100 -0.023 0.000 0.934 183 R CB 0.529 30.828 30.300 -0.003 0.000 1.101 183 R HN 0.579 nan 8.270 nan 0.000 0.469 184 I N 1.099 121.623 120.570 -0.076 0.000 2.162 184 I HA -0.081 4.088 4.170 -0.001 0.000 0.238 184 I C 0.966 177.035 176.117 -0.080 0.000 1.076 184 I CA 1.415 62.653 61.300 -0.104 0.000 1.353 184 I CB -0.279 37.676 38.000 -0.075 0.000 1.063 184 I HN 0.247 nan 8.210 nan 0.000 0.408 185 L N 0.322 121.515 121.223 -0.049 0.000 2.362 185 L HA 0.338 4.677 4.340 -0.001 0.000 0.271 185 L C -0.857 175.998 176.870 -0.025 0.000 1.002 185 L CA -1.106 53.712 54.840 -0.036 0.000 0.818 185 L CB 1.537 43.580 42.059 -0.027 0.000 1.298 185 L HN -0.039 nan 8.230 nan 0.000 0.420 186 D N 2.836 123.222 120.400 -0.023 0.000 4.812 186 D HA 0.151 4.790 4.640 -0.001 0.000 0.206 186 D C -0.145 176.152 176.300 -0.005 0.000 1.283 186 D CA 0.968 54.959 54.000 -0.015 0.000 0.795 186 D CB 0.250 41.042 40.800 -0.013 0.000 1.274 186 D HN 0.619 nan 8.370 nan 0.000 0.710 187 A N 2.009 124.832 122.820 0.004 0.000 2.583 187 A HA 0.677 4.996 4.320 -0.001 0.000 0.289 187 A C 0.161 177.770 177.584 0.042 0.000 1.151 187 A CA -0.658 51.390 52.037 0.018 0.000 0.695 187 A CB 1.539 20.550 19.000 0.018 0.000 1.290 187 A HN 0.326 nan 8.150 nan 0.000 0.419 191 K N 0.698 121.145 120.400 0.078 0.000 2.026 191 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 191 K C 0.254 176.969 176.600 0.193 0.000 1.048 191 K CA 1.308 57.653 56.287 0.097 0.000 0.929 191 K CB -0.018 32.489 32.500 0.011 0.000 0.713 191 K HN 0.395 nan 8.250 nan 0.000 0.439 192 D N 0.855 121.492 120.400 0.395 0.000 2.336 192 D HA 0.005 4.644 4.640 -0.001 0.000 0.249 192 D C 0.911 177.228 176.300 0.028 0.000 1.213 192 D CA 0.062 54.148 54.000 0.143 0.000 0.870 192 D CB 0.991 41.828 40.800 0.062 0.000 1.076 192 D HN 0.118 nan 8.370 nan 0.000 0.483 193 L N 3.882 125.114 121.223 0.016 0.000 2.450 193 L HA -0.096 4.244 4.340 -0.001 0.000 0.224 193 L C 2.389 179.228 176.870 -0.050 0.000 1.149 193 L CA 0.547 55.383 54.840 -0.007 0.000 0.816 193 L CB -0.039 42.022 42.059 0.004 0.000 0.932 193 L HN 0.278 nan 8.230 nan 0.000 0.449 194 R N -0.132 120.322 120.500 -0.076 0.000 2.100 194 R HA 0.014 4.353 4.340 -0.001 0.000 0.220 194 R C 1.945 178.156 176.300 -0.148 0.000 1.091 194 R CA 0.601 56.650 56.100 -0.084 0.000 0.986 194 R CB -0.230 30.032 30.300 -0.062 0.000 0.888 194 R HN 0.301 nan 8.270 nan 0.000 0.444 195 R N 0.734 121.063 120.500 -0.286 0.000 2.323 195 R HA 0.116 4.455 4.340 -0.001 0.000 0.198 195 R C 1.723 177.762 176.300 -0.435 0.000 0.988 195 R CA 0.487 56.308 56.100 -0.466 0.000 1.041 195 R CB 0.075 29.838 30.300 -0.895 0.000 0.926 195 R HN 0.144 nan 8.270 nan 0.000 0.476 196 A N 0.809 123.487 122.820 -0.236 0.000 2.072 196 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 196 A C 0.576 178.126 177.584 -0.056 0.000 1.156 196 A CA 0.458 52.450 52.037 -0.075 0.000 0.701 196 A CB 0.168 19.159 19.000 -0.014 0.000 0.816 196 A HN 0.008 nan 8.150 nan 0.000 0.458 197 R N 0.126 120.584 120.500 -0.071 0.000 2.490 197 R HA 0.475 4.815 4.340 -0.001 0.000 0.278 197 R C 0.226 176.493 176.300 -0.056 0.000 1.069 197 R CA 0.012 56.082 56.100 -0.050 0.000 1.080 197 R CB -0.372 29.904 30.300 -0.041 0.000 1.030 197 R HN 0.206 nan 8.270 nan 0.000 0.491 198 A N 2.200 124.991 122.820 -0.047 0.000 2.532 198 A HA 0.156 4.475 4.320 -0.001 0.000 0.269 198 A C 1.544 179.087 177.584 -0.068 0.000 1.079 198 A CA 0.705 52.706 52.037 -0.060 0.000 0.800 198 A CB -0.348 18.624 19.000 -0.046 0.000 1.000 198 A HN 0.850 nan 8.150 nan 0.000 0.522 199 A N 3.494 126.246 122.820 -0.113 0.000 1.892 199 A HA 0.014 4.334 4.320 -0.001 0.000 0.218 199 A C 2.271 179.820 177.584 -0.059 0.000 1.188 199 A CA 2.298 54.262 52.037 -0.122 0.000 0.631 199 A CB -0.690 18.138 19.000 -0.286 0.000 0.822 199 A HN 1.814 nan 8.150 nan 0.000 0.447 200 A N -1.467 121.279 122.820 -0.123 0.000 2.238 200 A HA 0.106 4.425 4.320 -0.001 0.000 0.208 200 A C 1.715 179.329 177.584 0.050 0.000 1.177 200 A CA 1.002 53.061 52.037 0.036 0.000 0.804 200 A CB -0.151 18.854 19.000 0.009 0.000 0.823 200 A HN 0.444 nan 8.150 nan 0.000 0.482 201 E N -0.187 120.021 120.200 0.014 0.000 2.307 201 E HA 0.139 4.489 4.350 -0.001 0.000 0.195 201 E C 0.095 176.706 176.600 0.019 0.000 0.975 201 E CA 0.425 56.833 56.400 0.013 0.000 0.878 201 E CB 0.354 30.052 29.700 -0.004 0.000 0.845 201 E HN 0.434 nan 8.360 nan 0.000 0.488 202 S N -0.322 115.392 115.700 0.023 0.000 2.704 202 S HA 0.531 5.000 4.470 -0.001 0.000 0.296 202 S C -0.132 174.487 174.600 0.032 0.000 1.138 202 S CA -0.683 57.529 58.200 0.021 0.000 0.875 202 S CB 1.689 64.893 63.200 0.007 0.000 1.151 202 S HN -0.021 nan 8.310 nan 0.000 0.500 203 I N 2.083 122.667 120.570 0.023 0.000 2.297 203 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 203 I C -0.882 175.245 176.117 0.016 0.000 1.033 203 I CA -0.058 61.257 61.300 0.025 0.000 1.253 203 I CB 0.372 38.382 38.000 0.018 0.000 1.396 203 I HN 0.367 nan 8.210 nan 0.000 0.476 204 I N 9.042 129.623 120.570 0.019 0.000 2.337 204 I HA 0.298 4.467 4.170 -0.001 0.000 0.285 204 I C -2.343 173.773 176.117 -0.000 0.000 1.041 204 I CA -1.943 59.359 61.300 0.003 0.000 1.199 204 I CB 0.968 38.965 38.000 -0.004 0.000 1.370 204 I HN 0.194 nan 8.210 nan 0.000 0.470 205 P HA 0.209 nan 4.420 nan 0.000 0.275 205 P C -0.258 177.033 177.300 -0.015 0.000 1.227 205 P CA 0.088 63.185 63.100 -0.005 0.000 0.781 205 P CB 1.162 32.859 31.700 -0.005 0.000 0.906 206 T N 0.154 114.699 114.554 -0.015 0.000 2.769 206 T HA 0.522 4.872 4.350 -0.001 0.000 0.306 206 T C -0.747 173.942 174.700 -0.019 0.000 1.400 206 T CA -0.489 61.597 62.100 -0.023 0.000 1.007 206 T CB 0.660 69.505 68.868 -0.039 0.000 1.392 206 T HN 0.429 nan 8.240 nan 0.000 0.500 207 T N -0.012 114.531 114.554 -0.018 0.000 2.828 207 T HA 0.623 4.972 4.350 -0.001 0.000 0.290 207 T C 0.018 174.705 174.700 -0.022 0.000 1.019 207 T CA -0.370 61.721 62.100 -0.014 0.000 1.031 207 T CB 1.215 70.078 68.868 -0.008 0.000 1.001 207 T HN 0.759 nan 8.240 nan 0.000 0.531 208 T N -0.514 114.030 114.554 -0.017 0.000 3.041 208 T HA 0.588 4.938 4.350 -0.001 0.000 0.321 208 T C 0.743 175.434 174.700 -0.015 0.000 1.184 208 T CA -0.143 61.945 62.100 -0.020 0.000 1.050 208 T CB 1.127 69.985 68.868 -0.016 0.000 1.159 208 T HN 0.934 nan 8.240 nan 0.000 0.469 209 G N 1.399 110.189 108.800 -0.016 0.000 3.159 209 G HA2 0.426 4.385 3.960 -0.001 0.000 0.232 209 G HA3 0.426 4.385 3.960 -0.001 0.000 0.232 209 G C 1.472 176.361 174.900 -0.019 0.000 1.116 209 G CA 0.561 45.652 45.100 -0.014 0.000 0.767 209 G HN 0.974 nan 8.290 nan 0.000 0.547 210 A N 0.982 123.791 122.820 -0.020 0.000 2.024 210 A HA 0.248 4.568 4.320 -0.001 0.000 0.220 210 A C 2.618 180.174 177.584 -0.046 0.000 1.164 210 A CA 2.122 54.142 52.037 -0.028 0.000 0.643 210 A CB -0.319 18.669 19.000 -0.020 0.000 0.806 210 A HN 0.610 nan 8.150 nan 0.000 0.451 211 A N 0.002 122.799 122.820 -0.039 0.000 1.874 211 A HA -0.044 4.275 4.320 -0.001 0.000 0.214 211 A C 2.068 179.623 177.584 -0.049 0.000 1.189 211 A CA 1.399 53.407 52.037 -0.048 0.000 0.615 211 A CB -0.271 18.710 19.000 -0.032 0.000 0.830 211 A HN 0.505 nan 8.150 nan 0.000 0.443 212 K N -0.015 120.363 120.400 -0.036 0.000 2.228 212 K HA 0.154 4.473 4.320 -0.001 0.000 0.202 212 K C 2.023 178.601 176.600 -0.038 0.000 1.051 212 K CA 0.798 57.065 56.287 -0.034 0.000 0.960 212 K CB -0.184 32.302 32.500 -0.023 0.000 0.743 212 K HN 0.377 nan 8.250 nan 0.000 0.458 213 A N 1.423 124.222 122.820 -0.036 0.000 2.067 213 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 213 A C 2.243 179.797 177.584 -0.050 0.000 1.158 213 A CA 0.837 52.853 52.037 -0.034 0.000 0.661 213 A CB -0.473 18.513 19.000 -0.023 0.000 0.801 213 A HN 0.052 nan 8.150 nan 0.000 0.452 214 V N -0.337 119.536 119.914 -0.069 0.000 2.720 214 V HA -0.223 3.897 4.120 -0.001 0.000 0.256 214 V C 2.833 178.872 176.094 -0.091 0.000 1.082 214 V CA 1.588 63.832 62.300 -0.092 0.000 1.101 214 V CB -0.862 30.886 31.823 -0.124 0.000 0.693 214 V HN 0.610 nan 8.190 nan 0.000 0.479 215 A N -0.496 122.278 122.820 -0.077 0.000 2.066 215 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 215 A C 2.109 179.658 177.584 -0.059 0.000 1.157 215 A CA 0.939 52.932 52.037 -0.074 0.000 0.670 215 A CB -0.335 18.629 19.000 -0.060 0.000 0.804 215 A HN 0.515 nan 8.150 nan 0.000 0.453 216 L N -0.338 120.855 121.223 -0.050 0.000 2.191 216 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 216 L C 2.121 178.963 176.870 -0.047 0.000 1.103 216 L CA 1.553 56.369 54.840 -0.040 0.000 0.769 216 L CB -0.219 41.821 42.059 -0.032 0.000 0.908 216 L HN 0.485 nan 8.230 nan 0.000 0.438 217 V N -5.048 114.830 119.914 -0.060 0.000 3.604 217 V HA 0.232 4.351 4.120 -0.001 0.000 0.277 217 V C 0.810 176.860 176.094 -0.074 0.000 1.399 217 V CA -0.136 62.126 62.300 -0.064 0.000 1.034 217 V CB 0.711 32.492 31.823 -0.070 0.000 0.824 217 V HN 0.195 nan 8.190 nan 0.000 0.439 218 L N 1.318 122.487 121.223 -0.089 0.000 2.625 218 L HA 0.456 4.795 4.340 -0.001 0.000 0.255 218 L C -1.690 175.104 176.870 -0.125 0.000 1.493 218 L CA -1.511 53.259 54.840 -0.116 0.000 0.796 218 L CB 1.746 43.715 42.059 -0.149 0.000 1.064 218 L HN 0.080 nan 8.230 nan 0.000 0.516 219 P HA -0.287 nan 4.420 nan 0.000 0.222 219 P C 0.709 177.957 177.300 -0.087 0.000 1.159 219 P CA 1.718 64.775 63.100 -0.071 0.000 0.920 219 P CB 0.240 31.913 31.700 -0.045 0.000 0.793 220 E N -1.024 119.109 120.200 -0.112 0.000 2.515 220 E HA -0.060 4.289 4.350 -0.001 0.000 0.201 220 E C 1.326 177.818 176.600 -0.181 0.000 1.071 220 E CA 0.527 56.859 56.400 -0.113 0.000 0.880 220 E CB -0.923 28.740 29.700 -0.061 0.000 0.828 220 E HN 0.323 nan 8.360 nan 0.000 0.540 221 L N 0.710 121.806 121.223 -0.212 0.000 2.653 221 L HA 0.113 4.452 4.340 -0.001 0.000 0.231 221 L C 0.903 177.714 176.870 -0.099 0.000 1.153 221 L CA -0.290 54.438 54.840 -0.187 0.000 0.933 221 L CB 0.071 41.998 42.059 -0.220 0.000 1.175 221 L HN 0.045 nan 8.230 nan 0.000 0.473 222 K N 1.471 121.825 120.400 -0.075 0.000 2.395 222 K HA 0.063 4.383 4.320 -0.001 0.000 0.283 222 K C 0.977 177.559 176.600 -0.031 0.000 1.068 222 K CA 1.035 57.294 56.287 -0.047 0.000 1.039 222 K CB 0.268 32.747 32.500 -0.036 0.000 0.924 222 K HN 0.327 nan 8.250 nan 0.000 0.468 223 G N 4.304 113.087 108.800 -0.027 0.000 2.179 223 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 223 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 223 G C 0.703 175.596 174.900 -0.012 0.000 0.977 223 G CA 0.532 45.622 45.100 -0.016 0.000 0.641 223 G HN 0.718 nan 8.290 nan 0.000 0.533 224 K N -0.842 119.548 120.400 -0.017 0.000 2.379 224 K HA 0.422 4.742 4.320 -0.001 0.000 0.194 224 K C 0.546 177.142 176.600 -0.007 0.000 1.031 224 K CA 0.342 56.627 56.287 -0.004 0.000 1.037 224 K CB 0.387 32.891 32.500 0.005 0.000 0.824 224 K HN 0.386 nan 8.250 nan 0.000 0.516 225 L N 0.047 121.257 121.223 -0.021 0.000 2.333 225 L HA 0.408 4.747 4.340 -0.001 0.000 0.263 225 L C -0.631 176.227 176.870 -0.020 0.000 1.014 225 L CA -0.890 53.937 54.840 -0.022 0.000 0.820 225 L CB 1.845 43.879 42.059 -0.041 0.000 1.352 225 L HN -0.117 nan 8.230 nan 0.000 0.421 226 N N -0.541 118.150 118.700 -0.015 0.000 3.127 226 N HA 0.788 5.528 4.740 -0.001 0.000 0.239 226 N C -1.205 174.300 175.510 -0.008 0.000 1.407 226 N CA 0.163 53.206 53.050 -0.012 0.000 0.891 226 N CB 2.376 40.858 38.487 -0.007 0.000 1.447 226 N HN 0.816 nan 8.380 nan 0.000 0.507 227 G N -0.274 108.522 108.800 -0.007 0.000 2.489 227 G HA2 0.604 4.564 3.960 -0.001 0.000 0.305 227 G HA3 0.604 4.564 3.960 -0.001 0.000 0.305 227 G C -1.516 173.384 174.900 -0.000 0.000 1.311 227 G CA -0.267 44.833 45.100 -0.001 0.000 0.813 227 G HN 0.747 nan 8.290 nan 0.000 0.480 228 M N -1.180 118.423 119.600 0.005 0.000 2.716 228 M HA 0.913 5.392 4.480 -0.001 0.000 0.278 228 M C -1.069 175.238 176.300 0.011 0.000 1.281 228 M CA -0.997 54.305 55.300 0.004 0.000 0.814 228 M CB 1.989 34.590 32.600 0.002 0.000 1.719 228 M HN 1.573 nan 8.290 nan 0.000 0.457 229 A N 1.479 124.302 122.820 0.005 0.000 2.423 229 A HA 0.950 5.270 4.320 -0.001 0.000 0.304 229 A C -1.311 176.282 177.584 0.015 0.000 1.104 229 A CA -0.876 51.169 52.037 0.013 0.000 0.757 229 A CB 2.143 21.132 19.000 -0.019 0.000 1.313 229 A HN 0.956 nan 8.150 nan 0.000 0.423 230 M N 2.241 121.863 119.600 0.036 0.000 2.164 230 M HA 0.296 4.775 4.480 -0.001 0.000 0.260 230 M C -0.800 175.538 176.300 0.063 0.000 0.974 230 M CA -0.419 54.902 55.300 0.034 0.000 1.020 230 M CB 1.607 34.223 32.600 0.026 0.000 1.903 230 M HN 0.659 nan 8.290 nan 0.000 0.469 231 R N 2.129 122.665 120.500 0.061 0.000 2.390 231 R HA 0.633 4.973 4.340 -0.001 0.000 0.291 231 R C -0.336 176.019 176.300 0.091 0.000 1.070 231 R CA -0.236 55.925 56.100 0.102 0.000 1.014 231 R CB 0.910 31.270 30.300 0.099 0.000 1.007 231 R HN 0.587 nan 8.270 nan 0.000 0.466 232 V N 0.174 120.144 119.914 0.093 0.000 3.155 232 V HA 0.567 4.686 4.120 -0.001 0.000 0.313 232 V C -2.411 173.752 176.094 0.114 0.000 1.162 232 V CA -2.561 59.786 62.300 0.079 0.000 1.048 232 V CB 2.281 34.127 31.823 0.038 0.000 1.092 232 V HN 0.447 nan 8.190 nan 0.000 0.447 233 P HA 0.223 nan 4.420 nan 0.000 0.228 233 P C -0.398 176.900 177.300 -0.004 0.000 1.748 233 P CA 0.413 63.621 63.100 0.179 0.000 0.909 233 P CB -0.778 31.016 31.700 0.158 0.000 1.882 234 T N -3.255 111.139 114.554 -0.267 0.000 2.861 234 T HA 0.384 4.733 4.350 -0.001 0.000 0.287 234 T C -2.180 172.039 174.700 -0.802 0.000 1.003 234 T CA -2.510 59.375 62.100 -0.359 0.000 0.977 234 T CB 2.375 71.119 68.868 -0.207 0.000 0.996 234 T HN -0.157 nan 8.240 nan 0.000 0.448 235 P HA 0.037 nan 4.420 nan 0.000 0.226 235 P C 0.053 177.124 177.300 -0.381 0.000 1.153 235 P CA 0.703 63.400 63.100 -0.671 0.000 0.777 235 P CB 0.147 31.698 31.700 -0.248 0.000 0.794 236 N N -1.865 116.647 118.700 -0.312 0.000 3.185 236 N HA 0.295 5.035 4.740 -0.001 0.000 0.238 236 N C -1.856 173.522 175.510 -0.221 0.000 1.451 236 N CA -0.385 52.530 53.050 -0.225 0.000 0.888 236 N CB 1.074 39.463 38.487 -0.164 0.000 1.413 236 N HN -0.291 nan 8.380 nan 0.000 0.511 237 V N 0.036 119.816 119.914 -0.222 0.000 3.401 237 V HA -0.081 4.039 4.120 -0.001 0.000 0.488 237 V C -0.731 175.173 176.094 -0.318 0.000 0.682 237 V CA 0.505 62.683 62.300 -0.203 0.000 2.033 237 V CB -1.509 30.275 31.823 -0.064 0.000 2.477 237 V HN 0.803 nan 8.190 nan 0.000 0.503 238 S N 2.327 117.712 115.700 -0.525 0.000 2.697 238 S HA 0.922 5.391 4.470 -0.001 0.000 0.289 238 S C -0.576 173.829 174.600 -0.325 0.000 1.149 238 S CA -0.273 57.574 58.200 -0.588 0.000 0.850 238 S CB 2.568 65.117 63.200 -1.086 0.000 1.151 238 S HN 1.706 nan 8.310 nan 0.000 0.491 239 V N 1.306 121.140 119.914 -0.134 0.000 2.760 239 V HA 0.687 4.807 4.120 -0.001 0.000 0.309 239 V C -1.554 174.577 176.094 0.062 0.000 1.077 239 V CA -0.472 61.753 62.300 -0.124 0.000 0.910 239 V CB 1.866 33.280 31.823 -0.681 0.000 1.008 239 V HN 0.691 nan 8.190 nan 0.000 0.424 240 V N 5.147 125.113 119.914 0.087 0.000 2.398 240 V HA 0.492 4.611 4.120 -0.001 0.000 0.286 240 V C -0.619 175.473 176.094 -0.003 0.000 1.026 240 V CA -0.371 61.989 62.300 0.099 0.000 0.868 240 V CB 1.747 33.663 31.823 0.155 0.000 0.982 240 V HN 0.981 nan 8.190 nan 0.000 0.443 241 D N 4.445 124.847 120.400 0.003 0.000 2.441 241 D HA 0.464 5.104 4.640 -0.001 0.000 0.231 241 D C -0.999 175.325 176.300 0.039 0.000 1.073 241 D CA -0.298 53.685 54.000 -0.028 0.000 0.850 241 D CB 1.444 42.210 40.800 -0.057 0.000 1.062 241 D HN 0.369 nan 8.370 nan 0.000 0.524 242 L N 5.059 126.330 121.223 0.080 0.000 2.319 242 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 242 L C -1.574 175.345 176.870 0.081 0.000 1.005 242 L CA -0.712 54.203 54.840 0.125 0.000 0.828 242 L CB 1.657 43.893 42.059 0.295 0.000 1.227 242 L HN 0.204 nan 8.230 nan 0.000 0.415 243 V N 5.334 125.279 119.914 0.052 0.000 2.347 243 V HA 0.879 4.998 4.120 -0.001 0.000 0.280 243 V C 0.172 176.292 176.094 0.043 0.000 1.021 243 V CA -0.068 62.252 62.300 0.034 0.000 0.847 243 V CB 0.974 32.806 31.823 0.015 0.000 0.990 243 V HN 0.969 nan 8.190 nan 0.000 0.444 244 A N 4.339 127.189 122.820 0.050 0.000 2.449 244 A HA 0.805 5.125 4.320 -0.001 0.000 0.302 244 A C -0.642 176.967 177.584 0.042 0.000 1.048 244 A CA -0.694 51.376 52.037 0.054 0.000 0.708 244 A CB 1.486 20.537 19.000 0.085 0.000 1.274 244 A HN 0.604 nan 8.150 nan 0.000 0.410 245 E N 1.453 121.676 120.200 0.038 0.000 2.229 245 E HA 0.406 4.756 4.350 -0.001 0.000 0.283 245 E C -0.684 175.941 176.600 0.042 0.000 1.030 245 E CA -0.329 56.089 56.400 0.029 0.000 0.836 245 E CB 1.279 30.992 29.700 0.023 0.000 1.068 245 E HN 0.434 nan 8.360 nan 0.000 0.401 246 L N 2.226 123.470 121.223 0.035 0.000 2.416 246 L HA 0.234 4.573 4.340 -0.001 0.000 0.263 246 L C 1.639 178.534 176.870 0.041 0.000 1.065 246 L CA 0.061 54.934 54.840 0.054 0.000 0.798 246 L CB 0.297 42.390 42.059 0.057 0.000 1.267 246 L HN 0.565 nan 8.230 nan 0.000 0.467 247 E N -0.254 119.975 120.200 0.048 0.000 2.140 247 E HA 0.038 4.387 4.350 -0.001 0.000 0.191 247 E C -0.255 176.366 176.600 0.036 0.000 0.973 247 E CA 0.551 56.970 56.400 0.031 0.000 0.829 247 E CB 0.352 30.059 29.700 0.011 0.000 0.781 247 E HN 0.414 nan 8.360 nan 0.000 0.466 248 K N 1.478 121.917 120.400 0.065 0.000 2.110 248 K HA 0.219 4.538 4.320 -0.001 0.000 0.263 248 K C -0.252 176.361 176.600 0.023 0.000 0.975 248 K CA -0.379 55.948 56.287 0.066 0.000 0.895 248 K CB 1.713 34.298 32.500 0.142 0.000 1.060 248 K HN -0.047 nan 8.250 nan 0.000 0.448 249 E N 2.011 122.214 120.200 0.005 0.000 2.354 249 E HA 0.192 4.541 4.350 -0.001 0.000 0.269 249 E C -0.631 175.926 176.600 -0.071 0.000 1.036 249 E CA -0.568 55.814 56.400 -0.031 0.000 0.876 249 E CB 0.813 30.502 29.700 -0.019 0.000 1.009 249 E HN 0.411 nan 8.360 nan 0.000 0.416 250 V N 0.318 120.150 119.914 -0.137 0.000 3.103 250 V HA 0.722 4.842 4.120 -0.001 0.000 0.311 250 V C -0.280 175.712 176.094 -0.169 0.000 1.322 250 V CA -0.461 61.700 62.300 -0.232 0.000 1.063 250 V CB 1.431 32.925 31.823 -0.549 0.000 1.090 250 V HN 0.846 nan 8.190 nan 0.000 0.462 251 T N -3.345 111.103 114.554 -0.177 0.000 2.883 251 T HA 0.614 4.963 4.350 -0.001 0.000 0.296 251 T C 0.621 175.253 174.700 -0.113 0.000 1.117 251 T CA 0.030 62.065 62.100 -0.109 0.000 1.006 251 T CB 1.497 70.327 68.868 -0.063 0.000 1.191 251 T HN 0.675 nan 8.240 nan 0.000 0.508 252 V N 1.761 121.634 119.914 -0.069 0.000 2.255 252 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 252 V C 2.750 178.832 176.094 -0.020 0.000 1.051 252 V CA 2.647 64.919 62.300 -0.046 0.000 1.018 252 V CB -1.226 30.582 31.823 -0.024 0.000 0.641 252 V HN 1.049 nan 8.190 nan 0.000 0.445 253 E N 0.498 120.693 120.200 -0.009 0.000 2.147 253 E HA -0.311 4.038 4.350 -0.001 0.000 0.199 253 E C 1.922 178.533 176.600 0.018 0.000 1.005 253 E CA 1.995 58.403 56.400 0.013 0.000 0.810 253 E CB -0.367 29.338 29.700 0.007 0.000 0.736 253 E HN 0.739 nan 8.360 nan 0.000 0.460 254 E N 0.731 120.926 120.200 -0.009 0.000 2.122 254 E HA -0.049 4.300 4.350 -0.001 0.000 0.190 254 E C 2.279 178.912 176.600 0.055 0.000 0.977 254 E CA 0.752 57.166 56.400 0.024 0.000 0.820 254 E CB 0.142 29.833 29.700 -0.015 0.000 0.770 254 E HN 0.066 nan 8.360 nan 0.000 0.462 255 V N 2.091 121.955 119.914 -0.083 0.000 2.343 255 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 255 V C 1.771 177.941 176.094 0.126 0.000 1.051 255 V CA 1.921 64.189 62.300 -0.053 0.000 1.036 255 V CB -0.597 31.142 31.823 -0.140 0.000 0.654 255 V HN 0.300 nan 8.190 nan 0.000 0.451 256 N N -0.022 118.740 118.700 0.103 0.000 2.270 256 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 256 N C 1.917 177.462 175.510 0.058 0.000 1.016 256 N CA 0.987 54.143 53.050 0.177 0.000 0.870 256 N CB -0.161 38.467 38.487 0.235 0.000 0.979 256 N HN 0.486 nan 8.380 nan 0.000 0.431 257 A N 1.354 124.198 122.820 0.040 0.000 1.930 257 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 257 A C 2.330 179.902 177.584 -0.020 0.000 1.175 257 A CA 1.493 53.514 52.037 -0.026 0.000 0.627 257 A CB -0.581 18.430 19.000 0.018 0.000 0.815 257 A HN 0.325 nan 8.150 nan 0.000 0.443 258 A N -0.167 122.709 122.820 0.094 0.000 1.902 258 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 258 A C 2.164 179.770 177.584 0.037 0.000 1.181 258 A CA 1.504 53.595 52.037 0.090 0.000 0.623 258 A CB -0.563 18.576 19.000 0.231 0.000 0.818 258 A HN 0.467 nan 8.150 nan 0.000 0.443 259 L N -0.749 120.512 121.223 0.064 0.000 2.027 259 L HA -0.157 4.182 4.340 -0.001 0.000 0.206 259 L C 2.620 179.449 176.870 -0.068 0.000 1.074 259 L CA 1.846 56.726 54.840 0.066 0.000 0.745 259 L CB -0.449 41.718 42.059 0.179 0.000 0.898 259 L HN 0.398 nan 8.230 nan 0.000 0.433 260 K N 0.364 120.540 120.400 -0.374 0.000 2.063 260 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 260 K C 2.131 178.580 176.600 -0.252 0.000 1.048 260 K CA 1.469 57.375 56.287 -0.635 0.000 0.928 260 K CB -0.112 31.734 32.500 -1.089 0.000 0.713 260 K HN 0.290 nan 8.250 nan 0.000 0.442 261 A N 1.151 123.869 122.820 -0.169 0.000 1.851 261 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 261 A C 2.367 179.919 177.584 -0.052 0.000 1.195 261 A CA 2.148 54.131 52.037 -0.090 0.000 0.622 261 A CB -1.037 17.925 19.000 -0.064 0.000 0.831 261 A HN 0.487 nan 8.150 nan 0.000 0.444 262 A N -0.234 122.566 122.820 -0.034 0.000 1.908 262 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 262 A C 2.489 180.078 177.584 0.008 0.000 1.181 262 A CA 2.367 54.401 52.037 -0.006 0.000 0.627 262 A CB -1.076 17.934 19.000 0.015 0.000 0.818 262 A HN 1.216 nan 8.150 nan 0.000 0.445 263 A N -0.442 122.385 122.820 0.013 0.000 2.019 263 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 263 A C 1.852 179.449 177.584 0.022 0.000 1.164 263 A CA 1.610 53.671 52.037 0.040 0.000 0.644 263 A CB -0.375 18.672 19.000 0.078 0.000 0.805 263 A HN 0.677 nan 8.150 nan 0.000 0.449 264 E N -1.385 118.812 120.200 -0.005 0.000 2.415 264 E HA 0.143 4.492 4.350 -0.001 0.000 0.197 264 E C 1.559 178.156 176.600 -0.004 0.000 1.007 264 E CA 0.366 56.763 56.400 -0.005 0.000 0.890 264 E CB 0.279 29.966 29.700 -0.021 0.000 0.891 264 E HN 0.565 nan 8.360 nan 0.000 0.496 265 G N 1.095 109.891 108.800 -0.007 0.000 2.474 265 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.205 265 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.205 265 G C 1.063 175.962 174.900 -0.002 0.000 1.934 265 G CA 0.033 45.129 45.100 -0.006 0.000 0.713 265 G HN 0.069 nan 8.290 nan 0.000 0.773 266 E N -0.159 120.039 120.200 -0.004 0.000 2.055 266 E HA -0.138 4.212 4.350 -0.001 0.000 0.209 266 E C 1.516 178.116 176.600 0.000 0.000 1.036 266 E CA 1.346 57.744 56.400 -0.004 0.000 0.849 266 E CB -0.290 29.406 29.700 -0.007 0.000 0.767 266 E HN 0.285 nan 8.360 nan 0.000 0.461 267 L N 0.839 122.067 121.223 0.008 0.000 2.912 267 L HA 0.211 4.550 4.340 -0.001 0.000 0.240 267 L C 0.234 177.116 176.870 0.020 0.000 1.262 267 L CA -0.372 54.476 54.840 0.013 0.000 1.058 267 L CB 0.188 42.262 42.059 0.025 0.000 1.383 267 L HN -0.045 nan 8.230 nan 0.000 0.512 268 K N 0.926 121.335 120.400 0.016 0.000 2.472 268 K HA 0.203 4.522 4.320 -0.001 0.000 0.280 268 K C 1.215 177.826 176.600 0.019 0.000 1.028 268 K CA 1.103 57.402 56.287 0.021 0.000 1.045 268 K CB 0.442 32.951 32.500 0.015 0.000 0.902 268 K HN 0.372 nan 8.250 nan 0.000 0.478 269 G N 3.367 112.182 108.800 0.024 0.000 2.279 269 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.223 269 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.223 269 G C 0.552 175.464 174.900 0.020 0.000 1.015 269 G CA 0.207 45.318 45.100 0.018 0.000 0.621 269 G HN 0.544 nan 8.290 nan 0.000 0.506 270 I N -0.027 120.557 120.570 0.024 0.000 2.900 270 I HA 0.498 4.668 4.170 -0.001 0.000 0.251 270 I C 0.959 177.109 176.117 0.055 0.000 1.102 270 I CA 0.211 61.527 61.300 0.027 0.000 1.457 270 I CB -0.107 37.897 38.000 0.007 0.000 1.285 270 I HN 0.275 nan 8.210 nan 0.000 0.459 271 L N 0.518 121.779 121.223 0.064 0.000 2.322 271 L HA 0.779 5.118 4.340 -0.001 0.000 0.279 271 L C -0.337 176.594 176.870 0.103 0.000 1.036 271 L CA -0.420 54.477 54.840 0.096 0.000 0.807 271 L CB 1.024 43.145 42.059 0.103 0.000 1.226 271 L HN 0.170 nan 8.230 nan 0.000 0.433 272 A N 3.496 126.396 122.820 0.133 0.000 2.527 272 A HA 0.688 5.008 4.320 -0.001 0.000 0.293 272 A C -2.091 175.627 177.584 0.223 0.000 1.117 272 A CA -0.453 51.677 52.037 0.156 0.000 0.723 272 A CB 1.162 20.248 19.000 0.144 0.000 1.313 272 A HN 0.657 nan 8.150 nan 0.000 0.411 273 Y N 0.436 120.777 120.300 0.069 0.000 2.391 273 Y HA 0.645 5.195 4.550 -0.001 0.000 0.341 273 Y C -0.167 175.782 175.900 0.082 0.000 0.965 273 Y CA -0.386 57.752 58.100 0.062 0.000 1.067 273 Y CB 2.129 40.616 38.460 0.044 0.000 1.199 273 Y HN 0.699 nan 8.280 nan 0.000 0.450 274 S N 4.326 119.841 115.700 -0.308 0.000 2.561 274 S HA 0.372 4.841 4.470 -0.001 0.000 0.303 274 S C -0.170 174.235 174.600 -0.325 0.000 1.110 274 S CA -0.594 57.504 58.200 -0.169 0.000 1.034 274 S CB 0.955 64.195 63.200 0.067 0.000 1.010 274 S HN 0.839 nan 8.310 nan 0.000 0.482 275 E N 2.010 122.108 120.200 -0.170 0.000 2.481 275 E HA 0.159 4.508 4.350 -0.001 0.000 0.198 275 E C -0.230 176.346 176.600 -0.040 0.000 1.027 275 E CA 0.158 56.493 56.400 -0.108 0.000 0.900 275 E CB 0.388 30.088 29.700 0.001 0.000 0.993 275 E HN 0.601 nan 8.360 nan 0.000 0.482 276 E N 1.884 122.070 120.200 -0.024 0.000 2.301 276 E HA 0.153 4.503 4.350 -0.001 0.000 0.275 276 E C -2.089 174.523 176.600 0.020 0.000 1.030 276 E CA -2.159 54.236 56.400 -0.009 0.000 0.852 276 E CB 1.230 30.910 29.700 -0.032 0.000 1.060 276 E HN -0.075 nan 8.360 nan 0.000 0.401 277 P HA 0.179 nan 4.420 nan 0.000 0.218 277 P C -0.146 177.171 177.300 0.029 0.000 1.793 277 P CA 0.071 63.196 63.100 0.041 0.000 0.941 277 P CB -0.081 31.633 31.700 0.023 0.000 1.919 278 L N 0.716 121.954 121.223 0.025 0.000 2.469 278 L HA 0.513 4.852 4.340 -0.001 0.000 0.253 278 L C 1.204 178.042 176.870 -0.055 0.000 1.143 278 L CA -1.037 53.762 54.840 -0.068 0.000 0.804 278 L CB 0.788 42.727 42.059 -0.200 0.000 1.214 278 L HN -0.011 nan 8.230 nan 0.000 0.476 279 V N -3.101 116.699 119.914 -0.190 0.000 3.181 279 V HA 0.397 4.516 4.120 -0.001 0.000 0.314 279 V C 1.005 176.763 176.094 -0.561 0.000 1.173 279 V CA -0.016 62.155 62.300 -0.215 0.000 1.052 279 V CB 1.268 33.061 31.823 -0.050 0.000 1.123 279 V HN 0.906 nan 8.190 nan 0.000 0.454 280 S N 0.235 115.679 115.700 -0.427 0.000 2.359 280 S HA -0.237 4.232 4.470 -0.001 0.000 0.223 280 S C 1.899 176.393 174.600 -0.176 0.000 1.039 280 S CA 1.893 59.922 58.200 -0.286 0.000 1.042 280 S CB -0.740 62.535 63.200 0.126 0.000 0.915 280 S HN 0.764 nan 8.310 nan 0.000 0.439 281 R N 1.487 121.904 120.500 -0.139 0.000 2.211 281 R HA -0.054 4.285 4.340 -0.001 0.000 0.240 281 R C 1.495 177.690 176.300 -0.175 0.000 1.144 281 R CA 1.376 57.397 56.100 -0.133 0.000 0.992 281 R CB -1.165 29.068 30.300 -0.111 0.000 0.869 281 R HN 0.617 nan 8.270 nan 0.000 0.462 282 D N -1.053 119.190 120.400 -0.262 0.000 2.269 282 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 282 D C 0.886 176.866 176.300 -0.533 0.000 0.963 282 D CA 0.917 54.674 54.000 -0.405 0.000 0.864 282 D CB -0.020 40.455 40.800 -0.543 0.000 0.936 282 D HN 0.304 nan 8.370 nan 0.000 0.505 283 Y N 0.097 120.215 120.300 -0.303 0.000 2.468 283 Y HA 0.113 4.662 4.550 -0.001 0.000 0.268 283 Y C 0.573 176.405 175.900 -0.113 0.000 1.177 283 Y CA -0.540 57.430 58.100 -0.215 0.000 1.265 283 Y CB -0.208 38.092 38.460 -0.267 0.000 1.103 283 Y HN -0.230 nan 8.280 nan 0.000 0.522 284 N N 1.171 119.853 118.700 -0.030 0.000 2.406 284 N HA 0.285 5.024 4.740 -0.001 0.000 0.269 284 N C 0.788 176.317 175.510 0.031 0.000 1.210 284 N CA 1.191 54.235 53.050 -0.012 0.000 0.966 284 N CB -0.098 38.338 38.487 -0.085 0.000 1.293 284 N HN 0.493 nan 8.380 nan 0.000 0.491 285 G N 1.247 110.108 108.800 0.102 0.000 2.227 285 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.168 285 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.168 285 G C 0.071 174.990 174.900 0.032 0.000 1.006 285 G CA -0.055 45.101 45.100 0.095 0.000 0.684 285 G HN 0.703 nan 8.290 nan 0.000 0.489 286 S N 0.903 116.635 115.700 0.054 0.000 2.533 286 S HA 0.444 4.914 4.470 -0.001 0.000 0.282 286 S C 1.862 176.461 174.600 -0.001 0.000 1.304 286 S CA 1.347 59.577 58.200 0.050 0.000 1.063 286 S CB 0.917 64.220 63.200 0.172 0.000 0.881 286 S HN 1.092 nan 8.310 nan 0.000 0.493 287 T N 2.050 116.541 114.554 -0.105 0.000 3.057 287 T HA 0.134 4.483 4.350 -0.001 0.000 0.254 287 T C 1.000 175.634 174.700 -0.110 0.000 1.094 287 T CA 0.442 62.377 62.100 -0.275 0.000 1.088 287 T CB -0.702 67.775 68.868 -0.651 0.000 0.934 287 T HN 0.647 nan 8.240 nan 0.000 0.497 288 V N 0.336 120.243 119.914 -0.012 0.000 3.441 288 V HA 0.435 4.554 4.120 -0.001 0.000 0.300 288 V C 1.236 177.383 176.094 0.089 0.000 1.091 288 V CA -0.079 62.246 62.300 0.042 0.000 1.099 288 V CB 0.711 32.576 31.823 0.070 0.000 1.138 288 V HN 0.250 nan 8.190 nan 0.000 0.471 289 S N -0.188 115.564 115.700 0.087 0.000 2.470 289 S HA 0.232 4.701 4.470 -0.001 0.000 0.222 289 S C 0.744 175.418 174.600 0.123 0.000 1.024 289 S CA 0.630 58.891 58.200 0.101 0.000 0.931 289 S CB 0.161 63.390 63.200 0.048 0.000 0.791 289 S HN 0.848 nan 8.310 nan 0.000 0.513 290 S N 0.845 116.624 115.700 0.131 0.000 2.592 290 S HA 0.461 4.931 4.470 -0.001 0.000 0.275 290 S C -1.265 173.419 174.600 0.140 0.000 1.169 290 S CA -0.545 57.746 58.200 0.152 0.000 0.958 290 S CB 1.746 65.061 63.200 0.193 0.000 1.095 290 S HN 0.126 nan 8.310 nan 0.000 0.471 291 T N 4.542 119.172 114.554 0.127 0.000 2.809 291 T HA 0.396 4.745 4.350 -0.001 0.000 0.296 291 T C -0.045 174.685 174.700 0.050 0.000 1.015 291 T CA -0.543 61.628 62.100 0.119 0.000 0.954 291 T CB 0.319 69.296 68.868 0.181 0.000 0.950 291 T HN 0.453 nan 8.240 nan 0.000 0.450 292 I N 3.111 123.686 120.570 0.010 0.000 2.581 292 I HA 0.053 4.222 4.170 -0.001 0.000 0.285 292 I C 0.809 176.842 176.117 -0.139 0.000 1.129 292 I CA -0.295 60.941 61.300 -0.106 0.000 1.397 292 I CB -0.237 37.755 38.000 -0.015 0.000 1.399 292 I HN 0.692 nan 8.210 nan 0.000 0.537 293 D N 5.648 125.973 120.400 -0.125 0.000 2.470 293 D HA 0.330 4.970 4.640 -0.001 0.000 0.226 293 D C 1.230 177.434 176.300 -0.159 0.000 1.196 293 D CA -0.038 53.931 54.000 -0.052 0.000 0.979 293 D CB 0.773 41.569 40.800 -0.006 0.000 1.059 293 D HN 0.637 nan 8.370 nan 0.000 0.515 294 A N 3.607 126.246 122.820 -0.301 0.000 2.070 294 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 294 A C 1.955 179.470 177.584 -0.115 0.000 1.159 294 A CA 0.766 52.639 52.037 -0.272 0.000 0.656 294 A CB -0.365 18.286 19.000 -0.582 0.000 0.800 294 A HN 0.682 nan 8.150 nan 0.000 0.453 295 L N -0.689 120.482 121.223 -0.087 0.000 2.465 295 L HA -0.046 4.293 4.340 -0.001 0.000 0.224 295 L C 2.045 178.896 176.870 -0.033 0.000 1.145 295 L CA 0.947 55.766 54.840 -0.036 0.000 0.834 295 L CB -0.113 41.940 42.059 -0.010 0.000 0.944 295 L HN 0.281 nan 8.230 nan 0.000 0.451 296 S N -1.620 114.047 115.700 -0.054 0.000 2.517 296 S HA 0.030 4.499 4.470 -0.001 0.000 0.214 296 S C 0.863 175.422 174.600 -0.068 0.000 0.991 296 S CA -0.106 58.055 58.200 -0.064 0.000 0.906 296 S CB 0.114 63.256 63.200 -0.097 0.000 0.789 296 S HN 0.343 nan 8.310 nan 0.000 0.513 297 T N 2.798 117.313 114.554 -0.065 0.000 2.934 297 T HA 0.268 4.618 4.350 -0.001 0.000 0.306 297 T C -0.286 174.389 174.700 -0.042 0.000 1.042 297 T CA 0.665 62.733 62.100 -0.054 0.000 1.145 297 T CB 0.342 69.192 68.868 -0.030 0.000 0.982 297 T HN 0.209 nan 8.240 nan 0.000 0.544 298 M N 2.464 122.038 119.600 -0.043 0.000 2.531 298 M HA 0.595 5.074 4.480 -0.001 0.000 0.286 298 M C -1.824 174.451 176.300 -0.043 0.000 1.232 298 M CA -0.808 54.469 55.300 -0.038 0.000 0.877 298 M CB 2.261 34.840 32.600 -0.035 0.000 1.726 298 M HN 0.384 nan 8.290 nan 0.000 0.463 299 V N 3.682 123.571 119.914 -0.042 0.000 2.760 299 V HA 0.609 4.729 4.120 -0.001 0.000 0.309 299 V C -0.982 175.090 176.094 -0.036 0.000 1.077 299 V CA -0.648 61.623 62.300 -0.049 0.000 0.910 299 V CB 2.233 34.016 31.823 -0.066 0.000 1.008 299 V HN 0.729 nan 8.190 nan 0.000 0.424 300 I N 2.445 122.995 120.570 -0.032 0.000 2.498 300 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 300 I C 0.012 176.114 176.117 -0.024 0.000 1.032 300 I CA -0.428 60.858 61.300 -0.024 0.000 1.073 300 I CB 1.933 39.922 38.000 -0.018 0.000 1.251 300 I HN 0.658 nan 8.210 nan 0.000 0.426 301 D N 4.700 125.087 120.400 -0.021 0.000 2.882 301 D HA -0.204 4.436 4.640 -0.001 0.000 0.229 301 D C 1.257 177.542 176.300 -0.025 0.000 1.167 301 D CA 1.688 55.676 54.000 -0.019 0.000 0.759 301 D CB -0.828 39.964 40.800 -0.014 0.000 1.088 301 D HN 1.136 nan 8.370 nan 0.000 0.425 302 G N -0.331 108.447 108.800 -0.035 0.000 2.244 302 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.274 302 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.274 302 G C 1.067 175.935 174.900 -0.053 0.000 1.002 302 G CA 1.347 46.417 45.100 -0.049 0.000 0.740 302 G HN 0.540 nan 8.290 nan 0.000 0.516 303 K N -1.721 118.654 120.400 -0.041 0.000 2.550 303 K HA 0.268 4.587 4.320 -0.001 0.000 0.205 303 K C 1.027 177.611 176.600 -0.026 0.000 1.429 303 K CA -0.095 56.173 56.287 -0.032 0.000 0.997 303 K CB 0.534 33.025 32.500 -0.014 0.000 1.328 303 K HN 0.427 nan 8.250 nan 0.000 0.546 304 M N 2.864 122.450 119.600 -0.024 0.000 2.108 304 M HA 0.256 4.736 4.480 -0.001 0.000 0.354 304 M C -1.095 175.190 176.300 -0.025 0.000 1.229 304 M CA -0.350 54.941 55.300 -0.014 0.000 1.081 304 M CB 1.319 33.913 32.600 -0.009 0.000 1.606 304 M HN -0.145 nan 8.290 nan 0.000 0.467 305 V N 5.282 125.187 119.914 -0.015 0.000 3.019 305 V HA 0.639 4.759 4.120 -0.001 0.000 0.317 305 V C -1.152 174.940 176.094 -0.003 0.000 1.094 305 V CA -0.703 61.584 62.300 -0.022 0.000 1.000 305 V CB 2.418 34.224 31.823 -0.029 0.000 1.060 305 V HN 0.888 nan 8.190 nan 0.000 0.443 306 K N 3.229 123.620 120.400 -0.016 0.000 2.578 306 K HA 0.683 5.002 4.320 -0.001 0.000 0.250 306 K C -2.170 174.402 176.600 -0.048 0.000 0.955 306 K CA -0.417 55.858 56.287 -0.020 0.000 0.825 306 K CB 1.956 34.437 32.500 -0.032 0.000 1.151 306 K HN 0.479 nan 8.250 nan 0.000 0.432 307 V N 3.945 123.823 119.914 -0.059 0.000 2.540 307 V HA 0.444 4.563 4.120 -0.001 0.000 0.302 307 V C -0.692 175.249 176.094 -0.255 0.000 1.035 307 V CA -0.919 61.275 62.300 -0.176 0.000 0.873 307 V CB 1.923 33.609 31.823 -0.227 0.000 0.992 307 V HN 0.499 nan 8.190 nan 0.000 0.428 308 V N 3.535 123.262 119.914 -0.312 0.000 2.378 308 V HA 0.526 4.646 4.120 -0.001 0.000 0.288 308 V C -0.028 175.800 176.094 -0.442 0.000 1.016 308 V CA -0.086 62.008 62.300 -0.343 0.000 0.840 308 V CB 1.959 33.589 31.823 -0.321 0.000 0.994 308 V HN 0.882 nan 8.190 nan 0.000 0.431 309 S N 4.638 120.088 115.700 -0.417 0.000 2.482 309 S HA 0.681 5.150 4.470 -0.001 0.000 0.303 309 S C -1.162 173.320 174.600 -0.197 0.000 1.091 309 S CA -0.516 57.500 58.200 -0.306 0.000 1.057 309 S CB 0.786 63.847 63.200 -0.231 0.000 1.031 309 S HN 0.545 nan 8.310 nan 0.000 0.485 310 W N 3.724 124.929 121.300 -0.158 0.000 2.448 310 W HA 0.606 5.265 4.660 -0.001 0.000 0.339 310 W C -0.687 175.875 176.519 0.072 0.000 1.124 310 W CA -0.441 56.791 57.345 -0.188 0.000 1.262 310 W CB 0.895 29.879 29.460 -0.792 0.000 1.251 310 W HN 0.660 nan 8.180 nan 0.000 0.597 311 Y N -0.224 120.161 120.300 0.143 0.000 2.390 311 Y HA 0.237 4.787 4.550 -0.001 0.000 0.324 311 Y C -1.046 174.919 175.900 0.108 0.000 1.151 311 Y CA -2.033 56.137 58.100 0.117 0.000 1.053 311 Y CB 0.440 38.965 38.460 0.109 0.000 1.277 311 Y HN 0.349 nan 8.280 nan 0.000 0.432 312 D N 4.726 125.224 120.400 0.163 0.000 2.348 312 D HA -0.004 4.635 4.640 -0.001 0.000 0.259 312 D C 0.813 177.184 176.300 0.119 0.000 1.296 312 D CA 0.384 54.433 54.000 0.083 0.000 0.931 312 D CB 0.527 41.413 40.800 0.144 0.000 1.067 312 D HN 0.838 nan 8.370 nan 0.000 0.503 313 N N 3.431 122.108 118.700 -0.038 0.000 2.258 313 N HA -0.223 4.516 4.740 -0.001 0.000 0.187 313 N C 0.861 176.471 175.510 0.168 0.000 1.012 313 N CA 1.140 54.248 53.050 0.098 0.000 0.870 313 N CB 0.039 38.491 38.487 -0.058 0.000 0.977 313 N HN 0.576 nan 8.380 nan 0.000 0.434 314 E N -0.064 120.222 120.200 0.143 0.000 2.099 314 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 314 E C 1.627 178.322 176.600 0.159 0.000 0.962 314 E CA 0.945 57.437 56.400 0.153 0.000 0.826 314 E CB 0.114 29.918 29.700 0.173 0.000 0.788 314 E HN 0.333 nan 8.360 nan 0.000 0.461 315 T N 0.233 114.876 114.554 0.149 0.000 2.809 315 T HA -0.063 4.286 4.350 -0.001 0.000 0.260 315 T C 1.922 176.745 174.700 0.206 0.000 1.039 315 T CA 1.135 63.316 62.100 0.136 0.000 1.141 315 T CB -0.494 68.436 68.868 0.104 0.000 0.869 315 T HN 0.293 nan 8.240 nan 0.000 0.437 316 G N -0.143 108.775 108.800 0.197 0.000 2.422 316 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 316 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 316 G C 1.382 176.407 174.900 0.208 0.000 1.146 316 G CA 0.586 45.797 45.100 0.184 0.000 0.769 316 G HN 0.489 nan 8.290 nan 0.000 0.547 317 Y N 2.071 122.454 120.300 0.139 0.000 2.109 317 Y HA -0.145 4.404 4.550 -0.001 0.000 0.285 317 Y C 3.231 179.183 175.900 0.086 0.000 1.131 317 Y CA 1.998 60.163 58.100 0.109 0.000 1.121 317 Y CB -0.286 38.244 38.460 0.116 0.000 0.987 317 Y HN 0.237 nan 8.280 nan 0.000 0.495 318 S N -0.324 115.528 115.700 0.253 0.000 2.372 318 S HA -0.301 4.169 4.470 -0.001 0.000 0.227 318 S C 1.842 176.439 174.600 -0.005 0.000 1.044 318 S CA 1.696 59.966 58.200 0.116 0.000 1.050 318 S CB -0.794 62.464 63.200 0.097 0.000 0.901 318 S HN 0.601 nan 8.310 nan 0.000 0.447 319 H N 0.881 119.940 119.070 -0.019 0.000 2.352 319 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 319 H C 2.359 177.639 175.328 -0.081 0.000 1.097 319 H CA 1.301 57.325 56.048 -0.040 0.000 1.311 319 H CB 0.007 29.758 29.762 -0.019 0.000 1.377 319 H HN 0.168 nan 8.280 nan 0.000 0.504 320 R N 0.539 121.026 120.500 -0.022 0.000 2.152 320 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 320 R C 2.428 178.608 176.300 -0.200 0.000 1.117 320 R CA 0.369 56.387 56.100 -0.136 0.000 0.981 320 R CB -0.873 29.297 30.300 -0.217 0.000 0.870 320 R HN 0.201 nan 8.270 nan 0.000 0.451 321 V N 0.508 120.286 119.914 -0.228 0.000 2.307 321 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 321 V C 2.505 178.522 176.094 -0.127 0.000 1.045 321 V CA 1.423 63.612 62.300 -0.184 0.000 1.024 321 V CB -0.369 31.387 31.823 -0.112 0.000 0.651 321 V HN -0.000 nan 8.190 nan 0.000 0.449 322 V N 0.029 119.868 119.914 -0.125 0.000 2.295 322 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 322 V C 2.289 178.327 176.094 -0.092 0.000 1.049 322 V CA 2.132 64.359 62.300 -0.123 0.000 1.024 322 V CB -0.731 30.982 31.823 -0.183 0.000 0.648 322 V HN 0.529 nan 8.190 nan 0.000 0.447 323 D N 0.018 120.370 120.400 -0.079 0.000 2.087 323 D HA -0.158 4.481 4.640 -0.001 0.000 0.192 323 D C 2.038 178.310 176.300 -0.047 0.000 0.993 323 D CA 1.268 55.239 54.000 -0.047 0.000 0.828 323 D CB -0.449 40.323 40.800 -0.046 0.000 0.968 323 D HN 0.281 nan 8.370 nan 0.000 0.448 324 L N 1.176 122.343 121.223 -0.093 0.000 2.021 324 L HA -0.206 4.133 4.340 -0.001 0.000 0.215 324 L C 2.186 179.010 176.870 -0.076 0.000 1.074 324 L CA 2.063 56.843 54.840 -0.101 0.000 0.760 324 L CB -1.071 40.898 42.059 -0.149 0.000 0.889 324 L HN 0.009 nan 8.230 nan 0.000 0.433 325 A N -0.690 122.077 122.820 -0.088 0.000 1.865 325 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 325 A C 2.449 179.994 177.584 -0.066 0.000 1.191 325 A CA 2.375 54.359 52.037 -0.089 0.000 0.623 325 A CB -1.305 17.642 19.000 -0.089 0.000 0.826 325 A HN 0.595 nan 8.150 nan 0.000 0.444 326 A N -1.957 120.839 122.820 -0.041 0.000 1.972 326 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 326 A C 2.135 179.721 177.584 0.003 0.000 1.169 326 A CA 1.710 53.734 52.037 -0.023 0.000 0.635 326 A CB -0.727 18.265 19.000 -0.013 0.000 0.810 326 A HN 0.751 nan 8.150 nan 0.000 0.446 327 Y N 0.344 120.581 120.300 -0.105 0.000 2.133 327 Y HA -0.146 4.403 4.550 -0.001 0.000 0.287 327 Y C 2.035 177.866 175.900 -0.116 0.000 1.134 327 Y CA 1.628 59.669 58.100 -0.099 0.000 1.133 327 Y CB -0.303 38.084 38.460 -0.121 0.000 0.987 327 Y HN 0.245 nan 8.280 nan 0.000 0.502 328 I N 0.242 120.724 120.570 -0.147 0.000 2.145 328 I HA -0.426 3.743 4.170 -0.001 0.000 0.244 328 I C 2.608 178.652 176.117 -0.121 0.000 1.075 328 I CA 1.560 62.695 61.300 -0.274 0.000 1.332 328 I CB -0.777 37.039 38.000 -0.307 0.000 1.033 328 I HN 0.385 nan 8.210 nan 0.000 0.410 329 A N 0.288 123.047 122.820 -0.102 0.000 1.972 329 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 329 A C 2.455 179.988 177.584 -0.085 0.000 1.169 329 A CA 2.103 54.097 52.037 -0.072 0.000 0.635 329 A CB -0.707 18.256 19.000 -0.060 0.000 0.810 329 A HN 0.560 nan 8.150 nan 0.000 0.446 330 S N -0.913 114.705 115.700 -0.137 0.000 2.428 330 S HA -0.073 4.396 4.470 -0.001 0.000 0.230 330 S C 1.766 176.268 174.600 -0.164 0.000 1.014 330 S CA 1.462 59.572 58.200 -0.149 0.000 0.957 330 S CB -0.155 62.943 63.200 -0.169 0.000 0.784 330 S HN 0.349 nan 8.310 nan 0.000 0.499 331 K N 1.326 121.607 120.400 -0.199 0.000 2.305 331 K HA 0.420 4.739 4.320 -0.001 0.000 0.199 331 K C 0.870 177.435 176.600 -0.057 0.000 1.047 331 K CA 0.718 56.927 56.287 -0.130 0.000 0.976 331 K CB 0.082 32.533 32.500 -0.081 0.000 0.765 331 K HN 0.616 nan 8.250 nan 0.000 0.474 332 G N -0.406 108.374 108.800 -0.034 0.000 2.318 332 G HA2 0.342 4.301 3.960 -0.001 0.000 0.302 332 G HA3 0.342 4.301 3.960 -0.001 0.000 0.302 332 G C -2.141 172.752 174.900 -0.011 0.000 1.633 332 G CA -0.773 44.310 45.100 -0.027 0.000 0.965 332 G HN 0.038 nan 8.290 nan 0.000 0.698 333 L N 0.000 121.212 121.223 -0.018 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 333 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502