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 1jx0_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEFSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NEGAFKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.221 58.200 0.036 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 I N 0.956 121.608 120.570 0.136 0.000 2.392 5 I HA 0.841 5.008 4.170 -0.004 0.000 0.295 5 I C -0.133 176.079 176.117 0.158 0.000 0.985 5 I CA -0.333 61.074 61.300 0.178 0.000 1.221 5 I CB 1.795 39.958 38.000 0.271 0.000 1.366 5 I HN 0.054 nan 8.210 nan 0.000 0.467 6 T N 3.585 118.224 114.554 0.141 0.000 2.919 6 T HA 0.790 5.138 4.350 -0.004 0.000 0.282 6 T C -0.012 174.767 174.700 0.132 0.000 1.020 6 T CA -0.229 61.944 62.100 0.121 0.000 0.994 6 T CB 1.611 70.533 68.868 0.090 0.000 1.180 6 T HN 0.899 nan 8.240 nan 0.000 0.566 7 A N 0.929 123.823 122.820 0.122 0.000 2.239 7 A HA 0.861 5.179 4.320 -0.004 0.000 0.303 7 A C -0.820 176.827 177.584 0.105 0.000 1.114 7 A CA -0.650 51.469 52.037 0.137 0.000 0.871 7 A CB 0.242 19.328 19.000 0.143 0.000 1.201 7 A HN 0.775 nan 8.150 nan 0.000 0.506 8 I N -0.483 120.162 120.570 0.125 0.000 2.627 8 I HA 0.258 4.426 4.170 -0.004 0.000 0.288 8 I C -0.499 175.708 176.117 0.150 0.000 1.202 8 I CA -0.209 61.143 61.300 0.086 0.000 1.050 8 I CB 2.293 40.294 38.000 0.000 0.000 1.264 8 I HN 0.548 nan 8.210 nan 0.000 0.429 9 T N 5.676 120.301 114.554 0.119 0.000 2.795 9 T HA 0.628 4.976 4.350 -0.004 0.000 0.282 9 T C -0.777 173.985 174.700 0.103 0.000 0.980 9 T CA -0.331 61.858 62.100 0.147 0.000 1.012 9 T CB 0.897 69.829 68.868 0.106 0.000 0.936 9 T HN 0.299 nan 8.240 nan 0.000 0.457 10 V N 5.866 125.863 119.914 0.137 0.000 2.305 10 V HA 0.411 4.529 4.120 -0.004 0.000 0.275 10 V C 0.072 176.222 176.094 0.094 0.000 1.020 10 V CA -0.654 61.693 62.300 0.078 0.000 0.811 10 V CB 0.580 32.413 31.823 0.017 0.000 1.031 10 V HN 1.042 nan 8.190 nan 0.000 0.439 11 E N 4.216 124.455 120.200 0.065 0.000 2.340 11 E HA -0.239 4.109 4.350 -0.004 0.000 0.240 11 E C 0.581 177.212 176.600 0.051 0.000 1.154 11 E CA 0.903 57.333 56.400 0.049 0.000 0.717 11 E CB -1.607 28.117 29.700 0.041 0.000 1.250 11 E HN 0.922 nan 8.360 nan 0.000 0.386 12 N N -0.330 118.405 118.700 0.058 0.000 2.754 12 N HA -0.216 4.522 4.740 -0.004 0.000 0.248 12 N C -1.268 174.278 175.510 0.060 0.000 1.093 12 N CA 1.379 54.460 53.050 0.052 0.000 0.699 12 N CB -0.987 37.518 38.487 0.031 0.000 1.016 12 N HN 0.450 nan 8.380 nan 0.000 0.552 13 L N 0.800 122.081 121.223 0.097 0.000 2.471 13 L HA 0.306 4.644 4.340 -0.004 0.000 0.263 13 L C 0.195 177.161 176.870 0.159 0.000 0.985 13 L CA -0.472 54.428 54.840 0.100 0.000 0.868 13 L CB 1.608 43.748 42.059 0.135 0.000 1.203 13 L HN 0.124 nan 8.230 nan 0.000 0.429 14 E N 2.170 122.417 120.200 0.078 0.000 2.259 14 E HA 0.281 4.629 4.350 -0.004 0.000 0.281 14 E C -1.547 175.077 176.600 0.040 0.000 1.027 14 E CA -0.515 55.962 56.400 0.127 0.000 0.838 14 E CB 1.044 30.797 29.700 0.089 0.000 1.066 14 E HN 0.284 nan 8.360 nan 0.000 0.401 15 Y N 5.480 125.841 120.300 0.102 0.000 2.402 15 Y HA 0.248 4.796 4.550 -0.003 0.000 0.332 15 Y C -1.869 174.144 175.900 0.188 0.000 0.960 15 Y CA -2.519 55.675 58.100 0.157 0.000 1.228 15 Y CB 0.818 39.322 38.460 0.073 0.000 1.120 15 Y HN 0.478 nan 8.280 nan 0.000 0.491 16 P HA -0.027 nan 4.420 nan 0.000 0.272 16 P C 0.210 177.718 177.300 0.347 0.000 1.248 16 P CA 0.303 63.571 63.100 0.280 0.000 0.799 16 P CB 1.072 32.901 31.700 0.215 0.000 0.997 17 A N 0.198 123.182 122.820 0.274 0.000 1.975 17 A HA 0.198 4.516 4.320 -0.004 0.000 0.215 17 A C 0.953 178.762 177.584 0.375 0.000 1.170 17 A CA 1.284 53.493 52.037 0.286 0.000 0.656 17 A CB -0.274 18.856 19.000 0.217 0.000 0.821 17 A HN 0.391 nan 8.150 nan 0.000 0.449 18 V N -1.750 118.354 119.914 0.317 0.000 3.160 18 V HA 0.654 4.772 4.120 -0.004 0.000 0.310 18 V C -0.944 175.223 176.094 0.122 0.000 1.181 18 V CA -0.563 61.903 62.300 0.277 0.000 1.047 18 V CB 2.046 34.000 31.823 0.219 0.000 1.068 18 V HN 0.070 nan 8.190 nan 0.000 0.441 19 V N 0.032 119.955 119.914 0.014 0.000 3.204 19 V HA 0.607 4.725 4.120 -0.004 0.000 0.298 19 V C -0.885 175.139 176.094 -0.117 0.000 1.328 19 V CA -0.465 61.774 62.300 -0.101 0.000 1.035 19 V CB 2.648 34.273 31.823 -0.329 0.000 1.095 19 V HN 0.908 nan 8.190 nan 0.000 0.442 20 T N 1.670 116.147 114.554 -0.128 0.000 2.881 20 T HA 0.334 4.682 4.350 -0.004 0.000 0.291 20 T C -0.404 174.204 174.700 -0.154 0.000 0.990 20 T CA -0.156 61.839 62.100 -0.174 0.000 0.976 20 T CB 1.475 70.272 68.868 -0.117 0.000 0.970 20 T HN 0.762 nan 8.240 nan 0.000 0.438 21 S N 4.020 119.613 115.700 -0.179 0.000 2.516 21 S HA 0.186 4.654 4.470 -0.004 0.000 0.282 21 S C -1.551 172.994 174.600 -0.092 0.000 1.286 21 S CA -1.104 57.044 58.200 -0.088 0.000 1.066 21 S CB 0.594 63.794 63.200 -0.001 0.000 0.884 21 S HN 0.394 nan 8.310 nan 0.000 0.491 22 P HA 0.040 nan 4.420 nan 0.000 0.236 22 P C 1.026 178.288 177.300 -0.064 0.000 1.177 22 P CA 0.217 63.267 63.100 -0.084 0.000 0.773 22 P CB 0.240 31.879 31.700 -0.102 0.000 0.878 23 V N -0.582 119.300 119.914 -0.054 0.000 2.374 23 V HA -0.064 4.053 4.120 -0.004 0.000 0.241 23 V C 1.769 177.854 176.094 -0.014 0.000 1.034 23 V CA 2.369 64.651 62.300 -0.031 0.000 1.037 23 V CB -1.136 30.676 31.823 -0.019 0.000 0.682 23 V HN 0.213 nan 8.190 nan 0.000 0.463 24 T N -2.713 111.839 114.554 -0.004 0.000 3.296 24 T HA 0.353 4.701 4.350 -0.004 0.000 0.285 24 T C 1.318 175.997 174.700 -0.034 0.000 1.014 24 T CA 0.405 62.506 62.100 0.001 0.000 0.920 24 T CB 0.238 69.132 68.868 0.043 0.000 1.143 24 T HN 0.709 nan 8.240 nan 0.000 0.522 25 G N 2.087 110.852 108.800 -0.058 0.000 2.429 25 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.314 25 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.314 25 G C 0.168 174.993 174.900 -0.125 0.000 0.957 25 G CA 0.916 45.967 45.100 -0.083 0.000 0.806 25 G HN 0.685 nan 8.290 nan 0.000 0.511 26 K N -0.537 119.746 120.400 -0.195 0.000 2.127 26 K HA 0.581 4.899 4.320 -0.004 0.000 0.240 26 K C 0.022 176.326 176.600 -0.493 0.000 1.024 26 K CA -0.316 55.799 56.287 -0.286 0.000 0.918 26 K CB 0.915 33.258 32.500 -0.260 0.000 1.108 26 K HN 0.082 nan 8.250 nan 0.000 0.485 27 S N 0.809 116.243 115.700 -0.444 0.000 2.707 27 S HA 0.369 4.837 4.470 -0.004 0.000 0.303 27 S C -1.356 173.083 174.600 -0.269 0.000 1.132 27 S CA -0.794 57.186 58.200 -0.367 0.000 1.046 27 S CB 0.329 63.462 63.200 -0.113 0.000 1.004 27 S HN 0.357 nan 8.310 nan 0.000 0.483 28 Y N 1.917 122.245 120.300 0.047 0.000 2.488 28 Y HA 0.741 5.288 4.550 -0.004 0.000 0.325 28 Y C 0.008 176.047 175.900 0.232 0.000 1.204 28 Y CA -1.460 56.702 58.100 0.104 0.000 1.229 28 Y CB 0.793 39.298 38.460 0.075 0.000 1.274 28 Y HN 0.685 nan 8.280 nan 0.000 0.493 29 F N 0.004 120.121 119.950 0.278 0.000 2.532 29 F HA 0.593 5.118 4.527 -0.004 0.000 0.321 29 F C -1.078 174.908 175.800 0.311 0.000 1.089 29 F CA -1.830 56.298 58.000 0.214 0.000 0.926 29 F CB 0.915 39.821 39.000 -0.157 0.000 1.168 29 F HN 0.306 nan 8.300 nan 0.000 0.459 30 L N 4.643 126.008 121.223 0.236 0.000 2.638 30 L HA 0.321 4.659 4.340 -0.004 0.000 0.273 30 L C 1.076 177.741 176.870 -0.342 0.000 1.147 30 L CA 0.631 55.263 54.840 -0.347 0.000 0.941 30 L CB 0.283 42.267 42.059 -0.125 0.000 1.251 30 L HN 0.975 nan 8.230 nan 0.000 0.479 31 G N 3.578 112.018 108.800 -0.600 0.000 2.394 31 G HA2 0.375 4.333 3.960 -0.004 0.000 0.215 31 G HA3 0.375 4.333 3.960 -0.004 0.000 0.215 31 G C 0.558 175.346 174.900 -0.187 0.000 1.165 31 G CA 0.559 45.403 45.100 -0.426 0.000 0.784 31 G HN 1.076 nan 8.290 nan 0.000 0.535 32 G N -1.918 106.726 108.800 -0.260 0.000 2.519 32 G HA2 0.667 4.625 3.960 -0.004 0.000 0.292 32 G HA3 0.667 4.625 3.960 -0.004 0.000 0.292 32 G C -0.948 173.777 174.900 -0.291 0.000 1.507 32 G CA 0.197 45.181 45.100 -0.194 0.000 0.806 32 G HN 0.713 nan 8.290 nan 0.000 0.523 33 A N -0.855 121.792 122.820 -0.289 0.000 2.616 33 A HA 1.126 5.443 4.320 -0.004 0.000 0.253 33 A C 0.587 177.993 177.584 -0.296 0.000 1.239 33 A CA 0.098 51.871 52.037 -0.441 0.000 0.914 33 A CB 1.549 20.222 19.000 -0.546 0.000 1.454 33 A HN 2.644 nan 8.150 nan 0.000 0.460 34 G N -1.452 107.164 108.800 -0.307 0.000 2.327 34 G HA2 0.515 4.473 3.960 -0.004 0.000 0.291 34 G HA3 0.515 4.473 3.960 -0.004 0.000 0.291 34 G C -1.589 173.246 174.900 -0.108 0.000 1.290 34 G CA -0.000 45.004 45.100 -0.160 0.000 0.857 34 G HN 1.315 nan 8.290 nan 0.000 0.520 35 E N -1.161 119.035 120.200 -0.007 0.000 2.413 35 E HA 0.811 5.159 4.350 -0.004 0.000 0.277 35 E C -0.921 175.783 176.600 0.173 0.000 0.958 35 E CA -1.164 55.290 56.400 0.089 0.000 0.779 35 E CB 2.876 32.663 29.700 0.144 0.000 1.278 35 E HN 0.566 nan 8.360 nan 0.000 0.456 36 R N -0.043 120.590 120.500 0.222 0.000 2.740 36 R HA 0.780 5.118 4.340 -0.004 0.000 0.273 36 R C -0.888 175.587 176.300 0.292 0.000 0.998 36 R CA -0.022 56.243 56.100 0.274 0.000 0.900 36 R CB 2.378 32.773 30.300 0.159 0.000 1.223 36 R HN 0.839 nan 8.270 nan 0.000 0.466 37 G N 1.462 110.470 108.800 0.347 0.000 2.510 37 G HA2 0.363 4.321 3.960 -0.004 0.000 0.277 37 G HA3 0.363 4.321 3.960 -0.004 0.000 0.277 37 G C -1.903 173.083 174.900 0.144 0.000 1.223 37 G CA -0.706 44.498 45.100 0.174 0.000 0.887 37 G HN 0.399 nan 8.290 nan 0.000 0.485 38 L N -0.015 121.259 121.223 0.085 0.000 2.341 38 L HA 0.697 5.035 4.340 -0.004 0.000 0.267 38 L C -0.435 176.530 176.870 0.159 0.000 1.009 38 L CA -0.736 54.154 54.840 0.083 0.000 0.819 38 L CB 2.685 44.721 42.059 -0.037 0.000 1.323 38 L HN 0.466 nan 8.230 nan 0.000 0.425 39 T N 3.362 118.010 114.554 0.158 0.000 2.864 39 T HA 0.553 4.900 4.350 -0.004 0.000 0.310 39 T C -0.813 173.940 174.700 0.088 0.000 1.040 39 T CA -0.124 62.073 62.100 0.161 0.000 0.977 39 T CB 0.563 69.529 68.868 0.164 0.000 0.976 39 T HN 0.330 nan 8.240 nan 0.000 0.459 40 I N 2.601 123.218 120.570 0.079 0.000 2.582 40 I HA 0.381 4.549 4.170 -0.004 0.000 0.292 40 I C -0.774 175.372 176.117 0.049 0.000 1.066 40 I CA -0.510 60.821 61.300 0.052 0.000 1.053 40 I CB 1.294 39.322 38.000 0.047 0.000 1.241 40 I HN 0.423 nan 8.210 nan 0.000 0.421 41 E N 4.976 125.198 120.200 0.036 0.000 2.271 41 E HA -0.216 4.132 4.350 -0.004 0.000 0.223 41 E C 0.851 177.474 176.600 0.038 0.000 1.223 41 E CA 1.055 57.473 56.400 0.031 0.000 0.704 41 E CB -1.828 27.888 29.700 0.026 0.000 1.194 41 E HN 1.199 nan 8.360 nan 0.000 0.375 42 G N 0.231 109.056 108.800 0.042 0.000 2.243 42 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.276 42 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.276 42 G C 0.263 175.206 174.900 0.070 0.000 0.997 42 G CA 0.903 46.032 45.100 0.048 0.000 0.693 42 G HN 0.417 nan 8.290 nan 0.000 0.529 43 N N -0.477 118.271 118.700 0.080 0.000 2.430 43 N HA 0.482 5.219 4.740 -0.004 0.000 0.292 43 N C -1.053 174.553 175.510 0.159 0.000 1.051 43 N CA -0.456 52.653 53.050 0.100 0.000 0.917 43 N CB 1.336 39.858 38.487 0.058 0.000 1.164 43 N HN 0.142 nan 8.380 nan 0.000 0.484 44 F N 3.530 123.498 119.950 0.030 0.000 2.313 44 F HA 0.468 4.993 4.527 -0.004 0.000 0.369 44 F C -0.752 175.082 175.800 0.056 0.000 1.109 44 F CA -0.883 57.145 58.000 0.047 0.000 1.132 44 F CB 0.090 39.109 39.000 0.030 0.000 1.291 44 F HN 0.287 nan 8.300 nan 0.000 0.496 45 I N 6.758 127.111 120.570 -0.363 0.000 2.301 45 I HA 0.196 4.364 4.170 -0.004 0.000 0.292 45 I C -0.229 175.508 176.117 -0.633 0.000 1.046 45 I CA -0.511 60.542 61.300 -0.411 0.000 1.282 45 I CB 0.882 38.781 38.000 -0.167 0.000 1.409 45 I HN 0.483 nan 8.210 nan 0.000 0.484 46 K N 4.826 124.761 120.400 -0.775 0.000 2.339 46 K HA 0.275 4.593 4.320 -0.004 0.000 0.286 46 K C -0.501 175.930 176.600 -0.281 0.000 1.050 46 K CA -0.057 55.914 56.287 -0.527 0.000 0.956 46 K CB 0.651 32.974 32.500 -0.295 0.000 0.990 46 K HN 0.386 nan 8.250 nan 0.000 0.475 47 F N 0.793 120.642 119.950 -0.169 0.000 2.602 47 F HA 0.104 4.629 4.527 -0.004 0.000 0.284 47 F C 1.005 176.773 175.800 -0.055 0.000 1.111 47 F CA 0.037 57.986 58.000 -0.085 0.000 1.405 47 F CB 1.043 40.015 39.000 -0.046 0.000 1.121 47 F HN 0.649 nan 8.300 nan 0.000 0.603 48 T N -0.271 114.377 114.554 0.157 0.000 2.923 48 T HA 0.755 5.103 4.350 -0.004 0.000 0.311 48 T C -1.014 173.742 174.700 0.094 0.000 1.183 48 T CA -0.655 61.492 62.100 0.078 0.000 1.020 48 T CB 1.142 70.025 68.868 0.024 0.000 1.165 48 T HN 0.109 nan 8.240 nan 0.000 0.482 49 A N 3.591 126.472 122.820 0.102 0.000 2.286 49 A HA 0.882 5.200 4.320 -0.004 0.000 0.286 49 A C -0.520 177.150 177.584 0.143 0.000 1.097 49 A CA -0.602 51.515 52.037 0.133 0.000 0.821 49 A CB 0.272 19.430 19.000 0.262 0.000 1.076 49 A HN 0.840 nan 8.150 nan 0.000 0.490 50 I N 0.676 121.236 120.570 -0.016 0.000 2.586 50 I HA 0.480 4.648 4.170 -0.004 0.000 0.288 50 I C 0.231 176.133 176.117 -0.358 0.000 1.147 50 I CA -0.315 60.959 61.300 -0.044 0.000 1.047 50 I CB 2.345 40.337 38.000 -0.014 0.000 1.244 50 I HN 0.764 nan 8.210 nan 0.000 0.429 51 G N 4.952 113.629 108.800 -0.204 0.000 2.495 51 G HA2 0.699 4.657 3.960 -0.004 0.000 0.318 51 G HA3 0.699 4.657 3.960 -0.004 0.000 0.318 51 G C -1.288 173.532 174.900 -0.134 0.000 1.257 51 G CA -0.505 44.366 45.100 -0.381 0.000 0.962 51 G HN 0.281 nan 8.290 nan 0.000 0.483 52 V N 1.876 121.614 119.914 -0.293 0.000 2.409 52 V HA 0.416 4.534 4.120 -0.004 0.000 0.291 52 V C -1.104 174.767 176.094 -0.373 0.000 1.020 52 V CA -0.717 61.454 62.300 -0.216 0.000 0.848 52 V CB 0.882 32.599 31.823 -0.178 0.000 0.990 52 V HN 0.678 nan 8.190 nan 0.000 0.430 53 Y N 4.576 124.778 120.300 -0.163 0.000 2.387 53 Y HA 0.712 5.260 4.550 -0.003 0.000 0.336 53 Y C 0.043 175.740 175.900 -0.338 0.000 1.067 53 Y CA -0.749 57.201 58.100 -0.250 0.000 1.114 53 Y CB 1.854 40.236 38.460 -0.130 0.000 1.208 53 Y HN 0.394 nan 8.280 nan 0.000 0.458 54 L N 2.265 123.319 121.223 -0.281 0.000 2.362 54 L HA 0.409 4.747 4.340 -0.004 0.000 0.271 54 L C -0.171 176.758 176.870 0.097 0.000 1.002 54 L CA -1.009 53.704 54.840 -0.212 0.000 0.818 54 L CB 2.058 43.829 42.059 -0.480 0.000 1.298 54 L HN 0.619 nan 8.230 nan 0.000 0.420 55 E N 1.272 121.640 120.200 0.280 0.000 2.415 55 E HA -0.077 4.271 4.350 -0.004 0.000 0.262 55 E C 0.169 176.833 176.600 0.105 0.000 1.038 55 E CA -0.325 56.282 56.400 0.345 0.000 0.921 55 E CB 1.131 31.037 29.700 0.343 0.000 0.950 55 E HN 0.692 nan 8.360 nan 0.000 0.438 56 D N 4.064 124.515 120.400 0.085 0.000 2.133 56 D HA -0.280 4.357 4.640 -0.004 0.000 0.195 56 D C 1.759 178.051 176.300 -0.012 0.000 0.997 56 D CA 1.763 55.755 54.000 -0.013 0.000 0.840 56 D CB -0.788 40.069 40.800 0.095 0.000 0.947 56 D HN 0.651 nan 8.370 nan 0.000 0.452 57 I N -2.885 117.699 120.570 0.024 0.000 3.294 57 I HA 0.114 4.282 4.170 -0.004 0.000 0.287 57 I C 1.829 177.923 176.117 -0.038 0.000 1.328 57 I CA 0.622 61.949 61.300 0.046 0.000 1.375 57 I CB -0.340 37.728 38.000 0.114 0.000 1.045 57 I HN 0.006 nan 8.210 nan 0.000 0.522 58 A N 1.198 123.848 122.820 -0.282 0.000 1.970 58 A HA 0.030 4.348 4.320 -0.004 0.000 0.216 58 A C 2.274 179.787 177.584 -0.118 0.000 1.170 58 A CA 1.323 52.999 52.037 -0.602 0.000 0.645 58 A CB -0.652 17.700 19.000 -1.081 0.000 0.816 58 A HN 0.361 nan 8.150 nan 0.000 0.447 59 V N 0.268 120.153 119.914 -0.048 0.000 2.255 59 V HA -0.283 3.835 4.120 -0.004 0.000 0.247 59 V C 3.056 179.208 176.094 0.096 0.000 1.051 59 V CA 2.026 64.351 62.300 0.041 0.000 1.018 59 V CB -1.501 30.358 31.823 0.060 0.000 0.641 59 V HN 0.570 nan 8.190 nan 0.000 0.445 60 A N -0.592 122.283 122.820 0.091 0.000 1.948 60 A HA -0.286 4.032 4.320 -0.004 0.000 0.220 60 A C 2.554 180.212 177.584 0.125 0.000 1.177 60 A CA 2.542 54.638 52.037 0.098 0.000 0.636 60 A CB -0.788 18.266 19.000 0.090 0.000 0.815 60 A HN 0.495 nan 8.150 nan 0.000 0.449 61 S N -0.750 115.050 115.700 0.168 0.000 2.357 61 S HA -0.010 4.458 4.470 -0.004 0.000 0.221 61 S C 1.867 176.625 174.600 0.263 0.000 1.031 61 S CA 1.241 59.581 58.200 0.234 0.000 0.982 61 S CB -0.397 63.033 63.200 0.383 0.000 0.853 61 S HN 0.498 nan 8.310 nan 0.000 0.458 62 L N 1.189 122.605 121.223 0.320 0.000 2.217 62 L HA 0.057 4.395 4.340 -0.004 0.000 0.211 62 L C 2.794 179.877 176.870 0.356 0.000 1.107 62 L CA 0.869 55.988 54.840 0.464 0.000 0.783 62 L CB -0.600 41.748 42.059 0.481 0.000 0.919 62 L HN 0.372 nan 8.230 nan 0.000 0.442 63 A N 0.452 123.399 122.820 0.213 0.000 2.019 63 A HA -0.175 4.143 4.320 -0.004 0.000 0.219 63 A C 2.598 180.213 177.584 0.051 0.000 1.164 63 A CA 1.513 53.628 52.037 0.129 0.000 0.644 63 A CB -0.534 18.522 19.000 0.094 0.000 0.805 63 A HN 0.393 nan 8.150 nan 0.000 0.449 64 A N -0.070 122.779 122.820 0.048 0.000 1.903 64 A HA -0.244 4.074 4.320 -0.004 0.000 0.219 64 A C 1.981 179.478 177.584 -0.144 0.000 1.191 64 A CA 2.232 54.256 52.037 -0.022 0.000 0.638 64 A CB -0.306 18.699 19.000 0.009 0.000 0.823 64 A HN 0.601 nan 8.150 nan 0.000 0.451 65 K N -3.898 116.317 120.400 -0.308 0.000 2.491 65 K HA 0.168 4.486 4.320 -0.004 0.000 0.211 65 K C 0.786 176.887 176.600 -0.832 0.000 1.210 65 K CA 0.093 55.988 56.287 -0.654 0.000 1.003 65 K CB 0.357 32.275 32.500 -0.971 0.000 1.009 65 K HN 0.618 nan 8.250 nan 0.000 0.577 66 W N 2.247 123.575 121.300 0.047 0.000 3.103 66 W HA 0.213 4.870 4.660 -0.004 0.000 0.325 66 W C 0.960 177.458 176.519 -0.034 0.000 1.170 66 W CA -0.558 56.785 57.345 -0.002 0.000 1.712 66 W CB 0.270 29.745 29.460 0.025 0.000 1.068 66 W HN -0.152 nan 8.180 nan 0.000 0.592 67 K N 0.842 121.312 120.400 0.115 0.000 2.344 67 K HA 0.402 4.719 4.320 -0.004 0.000 0.260 67 K C 1.230 177.854 176.600 0.040 0.000 0.988 67 K CA 0.373 56.703 56.287 0.072 0.000 0.909 67 K CB -0.928 31.596 32.500 0.041 0.000 0.968 67 K HN 0.695 nan 8.250 nan 0.000 0.505 68 G N 0.471 109.288 108.800 0.027 0.000 2.321 68 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.287 68 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.287 68 G C 0.065 174.973 174.900 0.015 0.000 1.018 68 G CA 1.005 46.113 45.100 0.013 0.000 0.855 68 G HN 0.740 nan 8.290 nan 0.000 0.507 69 K N -0.627 119.785 120.400 0.020 0.000 2.435 69 K HA 0.657 4.974 4.320 -0.004 0.000 0.251 69 K C -0.507 176.079 176.600 -0.023 0.000 0.954 69 K CA -0.669 55.625 56.287 0.011 0.000 0.820 69 K CB 2.257 34.788 32.500 0.052 0.000 1.292 69 K HN 0.113 nan 8.250 nan 0.000 0.436 70 S N -0.064 115.616 115.700 -0.033 0.000 2.681 70 S HA 0.230 4.698 4.470 -0.004 0.000 0.299 70 S C 1.127 175.681 174.600 -0.077 0.000 1.113 70 S CA -0.431 57.742 58.200 -0.045 0.000 1.013 70 S CB 1.323 64.510 63.200 -0.021 0.000 1.076 70 S HN 0.631 nan 8.310 nan 0.000 0.534 71 S N 2.483 118.143 115.700 -0.067 0.000 2.422 71 S HA -0.269 4.199 4.470 -0.004 0.000 0.248 71 S C 1.618 176.187 174.600 -0.052 0.000 1.069 71 S CA 2.478 60.640 58.200 -0.064 0.000 1.214 71 S CB -1.053 62.134 63.200 -0.021 0.000 1.122 71 S HN 0.856 nan 8.310 nan 0.000 0.432 72 E N 1.156 121.341 120.200 -0.025 0.000 2.114 72 E HA -0.219 4.129 4.350 -0.004 0.000 0.199 72 E C 1.988 178.581 176.600 -0.012 0.000 1.008 72 E CA 1.596 57.991 56.400 -0.009 0.000 0.810 72 E CB -0.391 29.307 29.700 -0.005 0.000 0.739 72 E HN 0.729 nan 8.360 nan 0.000 0.456 73 E N 0.228 120.412 120.200 -0.028 0.000 2.047 73 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 73 E C 1.966 178.536 176.600 -0.049 0.000 0.987 73 E CA 0.936 57.324 56.400 -0.019 0.000 0.799 73 E CB -0.034 29.659 29.700 -0.012 0.000 0.752 73 E HN 0.251 nan 8.360 nan 0.000 0.449 74 L N 0.604 121.723 121.223 -0.173 0.000 2.072 74 L HA -0.111 4.227 4.340 -0.004 0.000 0.205 74 L C 2.708 179.509 176.870 -0.115 0.000 1.079 74 L CA 0.452 55.056 54.840 -0.393 0.000 0.752 74 L CB -0.418 41.009 42.059 -1.053 0.000 0.906 74 L HN 0.239 nan 8.230 nan 0.000 0.436 75 L N 0.663 121.891 121.223 0.008 0.000 2.137 75 L HA -0.260 4.078 4.340 -0.004 0.000 0.213 75 L C 2.493 179.484 176.870 0.202 0.000 1.085 75 L CA 1.832 56.792 54.840 0.200 0.000 0.760 75 L CB -0.080 42.040 42.059 0.102 0.000 0.893 75 L HN 0.425 nan 8.230 nan 0.000 0.434 76 E N -1.409 118.860 120.200 0.115 0.000 2.474 76 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 76 E C 0.217 176.894 176.600 0.128 0.000 1.041 76 E CA 0.099 56.559 56.400 0.099 0.000 0.874 76 E CB -0.035 29.701 29.700 0.059 0.000 0.914 76 E HN 0.163 nan 8.360 nan 0.000 0.498 77 T N 1.925 116.566 114.554 0.146 0.000 2.729 77 T HA 0.243 4.590 4.350 -0.004 0.000 0.296 77 T C 1.055 175.884 174.700 0.216 0.000 0.928 77 T CA -0.440 61.753 62.100 0.154 0.000 1.045 77 T CB 1.053 69.982 68.868 0.101 0.000 0.902 77 T HN 0.111 nan 8.240 nan 0.000 0.500 78 L N 1.821 123.166 121.223 0.203 0.000 2.044 78 L HA -0.048 4.290 4.340 -0.004 0.000 0.205 78 L C 2.527 179.497 176.870 0.167 0.000 1.075 78 L CA 1.128 56.099 54.840 0.219 0.000 0.747 78 L CB -0.397 41.751 42.059 0.149 0.000 0.903 78 L HN 0.601 nan 8.230 nan 0.000 0.435 79 D N 0.555 121.062 120.400 0.179 0.000 2.126 79 D HA -0.310 4.328 4.640 -0.004 0.000 0.190 79 D C 1.988 178.327 176.300 0.066 0.000 1.001 79 D CA 1.473 55.610 54.000 0.228 0.000 0.841 79 D CB -0.241 40.834 40.800 0.458 0.000 0.949 79 D HN 0.229 nan 8.370 nan 0.000 0.446 80 F N -0.012 119.590 119.950 -0.579 0.000 2.176 80 F HA -0.296 4.229 4.527 -0.003 0.000 0.301 80 F C 1.764 177.045 175.800 -0.865 0.000 1.071 80 F CA 1.560 58.657 58.000 -1.505 0.000 1.289 80 F CB -0.786 37.023 39.000 -1.985 0.000 1.028 80 F HN 0.112 nan 8.300 nan 0.000 0.494 81 Y N -0.272 119.636 120.300 -0.654 0.000 2.347 81 Y HA 0.090 4.637 4.550 -0.004 0.000 0.294 81 Y C 2.558 178.255 175.900 -0.338 0.000 1.117 81 Y CA 1.024 58.755 58.100 -0.615 0.000 1.184 81 Y CB -0.492 37.749 38.460 -0.366 0.000 1.047 81 Y HN -0.154 nan 8.280 nan 0.000 0.546 82 R N 0.269 120.737 120.500 -0.053 0.000 2.200 82 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 82 R C 1.114 177.392 176.300 -0.037 0.000 1.127 82 R CA 1.484 57.574 56.100 -0.018 0.000 0.989 82 R CB -0.209 30.116 30.300 0.041 0.000 0.869 82 R HN 0.406 nan 8.270 nan 0.000 0.459 83 D N 0.298 120.666 120.400 -0.054 0.000 2.162 83 D HA -0.053 4.585 4.640 -0.004 0.000 0.203 83 D C 1.970 178.242 176.300 -0.047 0.000 0.967 83 D CA 0.761 54.777 54.000 0.027 0.000 0.840 83 D CB 0.116 41.076 40.800 0.266 0.000 0.972 83 D HN 0.084 nan 8.370 nan 0.000 0.482 84 I N 1.567 122.021 120.570 -0.193 0.000 2.133 84 I HA -0.187 3.980 4.170 -0.004 0.000 0.238 84 I C 2.739 178.819 176.117 -0.061 0.000 1.074 84 I CA 0.688 61.942 61.300 -0.078 0.000 1.342 84 I CB -0.999 36.850 38.000 -0.252 0.000 1.053 84 I HN 0.016 nan 8.210 nan 0.000 0.404 85 I N 0.591 121.098 120.570 -0.106 0.000 2.194 85 I HA -0.263 3.905 4.170 -0.004 0.000 0.246 85 I C 1.400 177.430 176.117 -0.144 0.000 1.093 85 I CA 1.695 62.931 61.300 -0.107 0.000 1.355 85 I CB 0.083 38.018 38.000 -0.108 0.000 1.046 85 I HN 0.085 nan 8.210 nan 0.000 0.413 86 S N 1.516 117.126 115.700 -0.149 0.000 2.506 86 S HA 0.381 4.848 4.470 -0.004 0.000 0.245 86 S C 0.380 174.817 174.600 -0.271 0.000 1.088 86 S CA -0.138 57.961 58.200 -0.167 0.000 1.099 86 S CB 0.232 63.380 63.200 -0.086 0.000 0.805 86 S HN 0.599 nan 8.310 nan 0.000 0.461 87 G N 2.607 111.079 108.800 -0.546 0.000 2.415 87 G HA2 0.412 4.370 3.960 -0.004 0.000 0.269 87 G HA3 0.412 4.370 3.960 -0.004 0.000 0.269 87 G C -2.706 171.575 174.900 -1.031 0.000 1.209 87 G CA -1.744 42.786 45.100 -0.950 0.000 0.835 87 G HN 0.034 nan 8.290 nan 0.000 0.534 88 P HA 0.152 nan 4.420 nan 0.000 0.235 88 P C -0.897 176.406 177.300 0.006 0.000 1.670 88 P CA 0.255 63.263 63.100 -0.154 0.000 1.017 88 P CB -0.970 30.741 31.700 0.019 0.000 1.945 89 F N -3.065 116.932 119.950 0.078 0.000 2.799 89 F HA 0.470 4.995 4.527 -0.004 0.000 0.316 89 F C -0.784 175.079 175.800 0.106 0.000 1.155 89 F CA -1.802 56.259 58.000 0.102 0.000 0.916 89 F CB 0.859 39.932 39.000 0.122 0.000 1.294 89 F HN -0.266 nan 8.300 nan 0.000 0.447 90 E N 1.149 121.631 120.200 0.469 0.000 2.313 90 E HA 0.499 4.847 4.350 -0.004 0.000 0.276 90 E C -1.372 175.432 176.600 0.341 0.000 1.031 90 E CA -0.659 55.957 56.400 0.360 0.000 0.857 90 E CB 1.053 31.002 29.700 0.415 0.000 1.040 90 E HN 0.559 nan 8.360 nan 0.000 0.408 91 K N 2.669 123.137 120.400 0.113 0.000 2.316 91 K HA 0.464 4.782 4.320 -0.004 0.000 0.251 91 K C -1.317 175.144 176.600 -0.232 0.000 0.934 91 K CA -0.724 55.539 56.287 -0.039 0.000 0.802 91 K CB 1.648 34.184 32.500 0.059 0.000 1.171 91 K HN 0.205 nan 8.250 nan 0.000 0.426 92 L N 3.497 124.471 121.223 -0.415 0.000 2.341 92 L HA 0.594 4.932 4.340 -0.004 0.000 0.278 92 L C -1.541 175.377 176.870 0.081 0.000 1.005 92 L CA -0.497 54.201 54.840 -0.236 0.000 0.818 92 L CB 1.108 42.845 42.059 -0.537 0.000 1.259 92 L HN 0.626 nan 8.230 nan 0.000 0.418 93 I N 4.779 125.462 120.570 0.189 0.000 2.418 93 I HA 0.510 4.678 4.170 -0.004 0.000 0.287 93 I C -0.348 175.887 176.117 0.196 0.000 1.008 93 I CA -0.620 60.807 61.300 0.213 0.000 1.104 93 I CB 1.595 39.716 38.000 0.202 0.000 1.264 93 I HN 0.518 nan 8.210 nan 0.000 0.438 94 R N 4.633 125.189 120.500 0.095 0.000 2.343 94 R HA 0.662 5.000 4.340 -0.004 0.000 0.320 94 R C -0.455 175.814 176.300 -0.052 0.000 0.956 94 R CA -0.482 55.419 56.100 -0.332 0.000 0.836 94 R CB 1.668 31.607 30.300 -0.602 0.000 1.151 94 R HN 0.860 nan 8.270 nan 0.000 0.450 95 G N 1.872 110.593 108.800 -0.131 0.000 2.422 95 G HA2 0.336 4.294 3.960 -0.004 0.000 0.317 95 G HA3 0.336 4.294 3.960 -0.004 0.000 0.317 95 G C -1.018 173.798 174.900 -0.141 0.000 1.210 95 G CA -0.331 44.756 45.100 -0.021 0.000 0.930 95 G HN 0.511 nan 8.290 nan 0.000 0.468 96 S N 1.631 117.309 115.700 -0.037 0.000 2.456 96 S HA 0.397 4.864 4.470 -0.004 0.000 0.316 96 S C 0.082 174.655 174.600 -0.045 0.000 1.089 96 S CA -0.728 57.429 58.200 -0.071 0.000 1.101 96 S CB 1.465 64.621 63.200 -0.072 0.000 0.995 96 S HN 0.498 nan 8.310 nan 0.000 0.468 97 K N 2.064 122.414 120.400 -0.085 0.000 2.436 97 K HA 0.238 4.556 4.320 -0.004 0.000 0.275 97 K C 0.702 177.297 176.600 -0.009 0.000 0.999 97 K CA 0.310 56.562 56.287 -0.058 0.000 0.980 97 K CB 0.139 32.612 32.500 -0.044 0.000 0.919 97 K HN 0.537 nan 8.250 nan 0.000 0.484 98 I N 1.087 121.652 120.570 -0.009 0.000 3.616 98 I HA 0.082 4.250 4.170 -0.004 0.000 0.296 98 I C 0.328 176.400 176.117 -0.076 0.000 1.226 98 I CA 0.148 61.426 61.300 -0.036 0.000 1.394 98 I CB 0.340 38.306 38.000 -0.056 0.000 1.171 98 I HN 0.244 nan 8.210 nan 0.000 0.442 99 R N 1.983 122.443 120.500 -0.067 0.000 2.513 99 R HA 0.284 4.622 4.340 -0.004 0.000 0.301 99 R C -0.546 175.789 176.300 0.059 0.000 0.968 99 R CA -0.580 55.468 56.100 -0.086 0.000 0.872 99 R CB 2.209 32.295 30.300 -0.355 0.000 1.177 99 R HN 0.071 nan 8.270 nan 0.000 0.444 100 E N 4.114 124.345 120.200 0.051 0.000 2.585 100 E HA 0.000 4.348 4.350 -0.004 0.000 0.252 100 E C -0.940 175.751 176.600 0.151 0.000 0.981 100 E CA 0.494 56.950 56.400 0.093 0.000 0.943 100 E CB 0.444 30.180 29.700 0.060 0.000 0.923 100 E HN 0.333 nan 8.360 nan 0.000 0.486 101 L N 3.425 124.757 121.223 0.181 0.000 2.388 101 L HA 0.307 4.645 4.340 -0.004 0.000 0.264 101 L C 0.128 177.152 176.870 0.257 0.000 0.998 101 L CA -0.923 54.045 54.840 0.212 0.000 0.817 101 L CB 2.077 44.266 42.059 0.217 0.000 1.338 101 L HN 0.562 nan 8.230 nan 0.000 0.414 102 S N 0.665 116.491 115.700 0.210 0.000 2.655 102 S HA 0.343 4.811 4.470 -0.004 0.000 0.265 102 S C 1.166 175.947 174.600 0.301 0.000 1.240 102 S CA 0.093 58.394 58.200 0.169 0.000 0.986 102 S CB 1.453 64.711 63.200 0.096 0.000 0.985 102 S HN 0.782 nan 8.310 nan 0.000 0.562 103 G N 1.347 110.253 108.800 0.178 0.000 2.545 103 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.217 103 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.217 103 G C -1.097 174.020 174.900 0.362 0.000 1.218 103 G CA 1.063 46.366 45.100 0.337 0.000 0.787 103 G HN 0.659 nan 8.290 nan 0.000 0.571 104 P HA -0.005 nan 4.420 nan 0.000 0.215 104 P C 1.639 178.995 177.300 0.093 0.000 1.157 104 P CA 1.348 64.525 63.100 0.128 0.000 0.863 104 P CB -0.056 31.697 31.700 0.089 0.000 0.787 105 E N -1.603 118.666 120.200 0.115 0.000 2.114 105 E HA -0.237 4.111 4.350 -0.004 0.000 0.199 105 E C 1.814 178.463 176.600 0.081 0.000 1.008 105 E CA 1.233 57.684 56.400 0.085 0.000 0.810 105 E CB -0.568 29.196 29.700 0.106 0.000 0.739 105 E HN 0.249 nan 8.360 nan 0.000 0.456 106 F N 1.233 121.179 119.950 -0.007 0.000 2.123 106 F HA -0.125 4.400 4.527 -0.004 0.000 0.289 106 F C 2.594 178.303 175.800 -0.151 0.000 1.099 106 F CA 1.513 59.470 58.000 -0.072 0.000 1.234 106 F CB -0.697 38.279 39.000 -0.041 0.000 1.034 106 F HN -0.061 nan 8.300 nan 0.000 0.479 107 S N 0.853 116.319 115.700 -0.390 0.000 2.461 107 S HA -0.300 4.168 4.470 -0.004 0.000 0.246 107 S C 2.230 176.610 174.600 -0.367 0.000 1.007 107 S CA 1.384 59.188 58.200 -0.660 0.000 0.976 107 S CB -0.964 61.971 63.200 -0.442 0.000 0.763 107 S HN 0.637 nan 8.310 nan 0.000 0.508 108 R N 1.118 121.466 120.500 -0.254 0.000 2.055 108 R HA 0.037 4.374 4.340 -0.004 0.000 0.226 108 R C 2.115 178.281 176.300 -0.222 0.000 1.135 108 R CA 1.023 57.022 56.100 -0.169 0.000 0.959 108 R CB -0.147 30.095 30.300 -0.097 0.000 0.854 108 R HN 0.251 nan 8.270 nan 0.000 0.431 109 K N 0.403 120.637 120.400 -0.277 0.000 2.057 109 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 109 K C 2.135 178.551 176.600 -0.307 0.000 1.049 109 K CA 1.241 57.373 56.287 -0.258 0.000 0.931 109 K CB -0.475 31.877 32.500 -0.247 0.000 0.714 109 K HN 0.110 nan 8.250 nan 0.000 0.440 110 V N 2.037 121.667 119.914 -0.473 0.000 2.220 110 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 110 V C 2.520 178.401 176.094 -0.356 0.000 1.049 110 V CA 1.856 63.888 62.300 -0.447 0.000 1.003 110 V CB -0.521 30.937 31.823 -0.609 0.000 0.634 110 V HN 0.284 nan 8.190 nan 0.000 0.444 111 M N -0.532 118.869 119.600 -0.331 0.000 2.260 111 M HA -0.262 4.216 4.480 -0.004 0.000 0.261 111 M C 2.189 178.367 176.300 -0.204 0.000 1.066 111 M CA 1.861 56.996 55.300 -0.276 0.000 1.082 111 M CB -0.563 31.959 32.600 -0.130 0.000 1.388 111 M HN 0.492 nan 8.290 nan 0.000 0.419 112 E N 0.952 121.038 120.200 -0.190 0.000 2.017 112 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 112 E C 1.427 177.938 176.600 -0.149 0.000 0.997 112 E CA 1.630 57.938 56.400 -0.155 0.000 0.804 112 E CB 0.062 29.675 29.700 -0.144 0.000 0.757 112 E HN 0.504 nan 8.360 nan 0.000 0.448 113 N N -0.115 118.491 118.700 -0.156 0.000 2.453 113 N HA -0.100 4.638 4.740 -0.004 0.000 0.183 113 N C 1.524 176.960 175.510 -0.123 0.000 1.041 113 N CA 0.651 53.624 53.050 -0.128 0.000 0.900 113 N CB -0.399 38.007 38.487 -0.134 0.000 0.961 113 N HN 0.197 nan 8.380 nan 0.000 0.443 114 C N -0.564 118.638 119.300 -0.164 0.000 2.587 114 C HA 0.055 4.513 4.460 -0.004 0.000 0.282 114 C C 2.664 177.612 174.990 -0.071 0.000 1.277 114 C CA 0.212 59.146 59.018 -0.141 0.000 1.702 114 C CB -0.825 26.772 27.740 -0.239 0.000 2.113 114 C HN 0.229 nan 8.230 nan 0.000 0.490 115 V N 1.775 121.623 119.914 -0.111 0.000 2.453 115 V HA -0.276 3.842 4.120 -0.004 0.000 0.252 115 V C 2.648 178.612 176.094 -0.216 0.000 1.068 115 V CA 2.199 64.378 62.300 -0.200 0.000 1.070 115 V CB -1.354 30.256 31.823 -0.355 0.000 0.664 115 V HN 0.636 nan 8.190 nan 0.000 0.461 116 A N -0.282 122.450 122.820 -0.147 0.000 1.892 116 A HA -0.351 3.967 4.320 -0.004 0.000 0.218 116 A C 2.131 179.678 177.584 -0.063 0.000 1.188 116 A CA 2.655 54.628 52.037 -0.106 0.000 0.631 116 A CB -0.830 18.127 19.000 -0.071 0.000 0.822 116 A HN 0.778 nan 8.150 nan 0.000 0.447 117 H N -0.470 118.523 119.070 -0.129 0.000 2.403 117 H HA 0.127 4.681 4.556 -0.004 0.000 0.298 117 H C 1.706 176.974 175.328 -0.099 0.000 1.059 117 H CA 1.469 57.440 56.048 -0.129 0.000 1.363 117 H CB -0.253 29.427 29.762 -0.137 0.000 1.410 117 H HN 0.347 nan 8.280 nan 0.000 0.528 118 L N 0.236 121.413 121.223 -0.077 0.000 2.079 118 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 118 L C 2.253 179.075 176.870 -0.078 0.000 1.081 118 L CA 1.654 56.468 54.840 -0.042 0.000 0.752 118 L CB -0.291 41.886 42.059 0.197 0.000 0.896 118 L HN 0.283 nan 8.230 nan 0.000 0.433 119 K N -1.045 119.281 120.400 -0.123 0.000 2.186 119 K HA -0.020 4.298 4.320 -0.004 0.000 0.202 119 K C 2.306 178.821 176.600 -0.141 0.000 1.052 119 K CA 0.836 57.056 56.287 -0.112 0.000 0.965 119 K CB -0.040 32.362 32.500 -0.164 0.000 0.746 119 K HN 0.031 nan 8.250 nan 0.000 0.457 120 S N 0.747 116.326 115.700 -0.201 0.000 2.465 120 S HA -0.098 4.370 4.470 -0.004 0.000 0.241 120 S C 1.219 175.671 174.600 -0.246 0.000 1.000 120 S CA 0.919 58.989 58.200 -0.216 0.000 0.964 120 S CB 0.097 63.131 63.200 -0.276 0.000 0.763 120 S HN 0.159 nan 8.310 nan 0.000 0.512 121 V N 0.239 119.984 119.914 -0.282 0.000 2.967 121 V HA 0.471 4.589 4.120 -0.004 0.000 0.364 121 V C 0.523 176.540 176.094 -0.128 0.000 1.373 121 V CA 0.370 62.539 62.300 -0.219 0.000 1.193 121 V CB -0.224 31.415 31.823 -0.308 0.000 1.236 121 V HN 0.444 nan 8.190 nan 0.000 0.582 122 G N 1.912 110.659 108.800 -0.088 0.000 2.395 122 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.292 122 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.292 122 G C 0.730 175.616 174.900 -0.024 0.000 0.953 122 G CA 1.394 46.471 45.100 -0.038 0.000 1.207 122 G HN 1.259 nan 8.290 nan 0.000 0.503 123 T N -3.366 111.182 114.554 -0.010 0.000 2.986 123 T HA 0.213 4.561 4.350 -0.004 0.000 0.264 123 T C 0.872 175.590 174.700 0.030 0.000 0.964 123 T CA 0.209 62.306 62.100 -0.005 0.000 0.895 123 T CB 0.322 69.178 68.868 -0.020 0.000 1.163 123 T HN 0.620 nan 8.240 nan 0.000 0.517 124 Y N 2.489 122.752 120.300 -0.062 0.000 2.620 124 Y HA 0.559 5.107 4.550 -0.004 0.000 0.352 124 Y C 0.689 176.568 175.900 -0.034 0.000 1.140 124 Y CA -0.283 57.789 58.100 -0.047 0.000 1.529 124 Y CB -0.412 38.015 38.460 -0.055 0.000 1.321 124 Y HN 0.398 nan 8.280 nan 0.000 0.501 125 G N 3.400 112.063 108.800 -0.228 0.000 3.209 125 G HA2 0.112 4.069 3.960 -0.004 0.000 0.236 125 G HA3 0.112 4.069 3.960 -0.004 0.000 0.236 125 G C -0.126 174.619 174.900 -0.258 0.000 1.329 125 G CA -0.532 44.471 45.100 -0.161 0.000 1.015 125 G HN 0.403 nan 8.290 nan 0.000 0.571 126 D N -0.028 120.289 120.400 -0.139 0.000 2.137 126 D HA -0.164 4.474 4.640 -0.004 0.000 0.189 126 D C 2.728 178.943 176.300 -0.142 0.000 0.998 126 D CA 2.428 56.356 54.000 -0.121 0.000 0.839 126 D CB -0.313 40.450 40.800 -0.062 0.000 0.962 126 D HN 0.410 nan 8.370 nan 0.000 0.446 127 A N 0.598 123.350 122.820 -0.113 0.000 1.859 127 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 127 A C 2.093 179.600 177.584 -0.128 0.000 1.198 127 A CA 2.247 54.230 52.037 -0.091 0.000 0.629 127 A CB -0.867 18.095 19.000 -0.064 0.000 0.830 127 A HN 0.171 nan 8.150 nan 0.000 0.446 128 E N 0.153 120.238 120.200 -0.192 0.000 2.130 128 E HA -0.103 4.245 4.350 -0.004 0.000 0.196 128 E C 2.153 178.554 176.600 -0.331 0.000 0.998 128 E CA 1.435 57.692 56.400 -0.237 0.000 0.806 128 E CB -0.592 28.931 29.700 -0.295 0.000 0.738 128 E HN 0.616 nan 8.360 nan 0.000 0.459 129 A N 1.034 123.563 122.820 -0.485 0.000 1.902 129 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 129 A C 2.019 179.534 177.584 -0.114 0.000 1.181 129 A CA 1.690 53.489 52.037 -0.396 0.000 0.623 129 A CB -0.447 18.351 19.000 -0.338 0.000 0.818 129 A HN 0.236 nan 8.150 nan 0.000 0.443 130 E N -0.274 119.877 120.200 -0.082 0.000 2.072 130 E HA -0.088 4.259 4.350 -0.004 0.000 0.191 130 E C 2.332 178.950 176.600 0.029 0.000 0.985 130 E CA 0.834 57.228 56.400 -0.011 0.000 0.801 130 E CB -0.303 29.390 29.700 -0.012 0.000 0.750 130 E HN 0.611 nan 8.360 nan 0.000 0.452 131 A N 1.358 124.187 122.820 0.016 0.000 1.908 131 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 131 A C 2.148 179.820 177.584 0.147 0.000 1.181 131 A CA 1.382 53.463 52.037 0.073 0.000 0.627 131 A CB -0.304 18.723 19.000 0.045 0.000 0.818 131 A HN 0.120 nan 8.150 nan 0.000 0.445 132 M N -1.131 118.532 119.600 0.105 0.000 2.175 132 M HA -0.118 4.360 4.480 -0.004 0.000 0.264 132 M C 2.234 178.670 176.300 0.227 0.000 1.063 132 M CA 1.784 57.185 55.300 0.169 0.000 1.119 132 M CB -1.254 31.421 32.600 0.125 0.000 1.377 132 M HN 0.593 nan 8.290 nan 0.000 0.415 133 Q N 1.164 121.055 119.800 0.152 0.000 2.014 133 Q HA -0.175 4.163 4.340 -0.004 0.000 0.207 133 Q C 2.015 178.125 176.000 0.182 0.000 0.993 133 Q CA 2.046 57.936 55.803 0.145 0.000 0.850 133 Q CB -0.437 28.357 28.738 0.093 0.000 0.916 133 Q HN 0.387 nan 8.270 nan 0.000 0.417 134 K N -0.895 119.605 120.400 0.167 0.000 2.044 134 K HA -0.209 4.109 4.320 -0.004 0.000 0.210 134 K C 2.090 178.834 176.600 0.239 0.000 1.049 134 K CA 1.630 58.017 56.287 0.167 0.000 0.927 134 K CB -0.571 32.011 32.500 0.137 0.000 0.713 134 K HN 0.319 nan 8.250 nan 0.000 0.443 135 F N 1.079 121.136 119.950 0.178 0.000 2.087 135 F HA -0.325 4.200 4.527 -0.003 0.000 0.299 135 F C 2.041 178.083 175.800 0.403 0.000 1.100 135 F CA 2.081 60.251 58.000 0.282 0.000 1.226 135 F CB -0.329 38.814 39.000 0.237 0.000 0.983 135 F HN 0.113 nan 8.300 nan 0.000 0.479 136 A N -0.900 122.203 122.820 0.471 0.000 2.016 136 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 136 A C 1.929 179.676 177.584 0.272 0.000 1.162 136 A CA 1.357 53.616 52.037 0.370 0.000 0.662 136 A CB -0.682 18.478 19.000 0.267 0.000 0.812 136 A HN 0.434 nan 8.150 nan 0.000 0.450 137 E N 0.116 120.439 120.200 0.205 0.000 2.268 137 E HA 0.007 4.355 4.350 -0.004 0.000 0.195 137 E C 1.900 178.578 176.600 0.131 0.000 0.995 137 E CA 1.066 57.551 56.400 0.141 0.000 0.836 137 E CB -0.264 29.502 29.700 0.110 0.000 0.763 137 E HN 0.538 nan 8.360 nan 0.000 0.491 138 A N -0.756 122.154 122.820 0.150 0.000 1.930 138 A HA -0.036 4.282 4.320 -0.004 0.000 0.215 138 A C 1.711 179.359 177.584 0.107 0.000 1.176 138 A CA 0.708 52.816 52.037 0.119 0.000 0.632 138 A CB -0.517 18.495 19.000 0.020 0.000 0.819 138 A HN 0.297 nan 8.150 nan 0.000 0.445 139 F N 0.339 120.331 119.950 0.070 0.000 2.456 139 F HA 0.051 4.576 4.527 -0.002 0.000 0.298 139 F C 2.137 177.875 175.800 -0.104 0.000 1.104 139 F CA 0.911 58.852 58.000 -0.098 0.000 1.435 139 F CB -0.033 38.990 39.000 0.038 0.000 1.078 139 F HN 0.099 nan 8.300 nan 0.000 0.546 140 K N 0.494 120.973 120.400 0.132 0.000 2.015 140 K HA -0.196 4.122 4.320 -0.004 0.000 0.216 140 K C -0.427 176.167 176.600 -0.011 0.000 1.052 140 K CA 1.975 58.302 56.287 0.067 0.000 0.937 140 K CB -1.629 30.911 32.500 0.068 0.000 0.719 140 K HN 0.196 nan 8.250 nan 0.000 0.446 141 P HA -0.040 nan 4.420 nan 0.000 0.228 141 P C 0.191 177.399 177.300 -0.153 0.000 1.151 141 P CA 0.736 63.796 63.100 -0.067 0.000 0.770 141 P CB -0.013 31.665 31.700 -0.037 0.000 0.786 142 V N 0.127 119.878 119.914 -0.272 0.000 3.170 142 V HA 0.382 4.500 4.120 -0.004 0.000 0.309 142 V C 0.318 176.114 176.094 -0.496 0.000 1.071 142 V CA -0.459 61.532 62.300 -0.514 0.000 1.063 142 V CB 0.744 31.960 31.823 -1.011 0.000 1.123 142 V HN 0.034 nan 8.190 nan 0.000 0.464 143 N N -0.043 118.224 118.700 -0.721 0.000 2.367 143 N HA 0.535 5.273 4.740 -0.004 0.000 0.278 143 N C -1.760 173.355 175.510 -0.659 0.000 1.117 143 N CA -0.526 52.234 53.050 -0.484 0.000 0.867 143 N CB 1.586 39.945 38.487 -0.215 0.000 1.649 143 N HN 0.422 nan 8.380 nan 0.000 0.479 144 F N 2.369 122.281 119.950 -0.064 0.000 2.564 144 F HA 0.455 4.980 4.527 -0.003 0.000 0.368 144 F C -2.097 173.672 175.800 -0.050 0.000 1.127 144 F CA -1.516 56.438 58.000 -0.077 0.000 1.170 144 F CB 1.526 40.442 39.000 -0.141 0.000 1.397 144 F HN 0.200 nan 8.300 nan 0.000 0.493 145 P HA 0.181 nan 4.420 nan 0.000 0.274 145 P C -2.532 174.807 177.300 0.064 0.000 1.256 145 P CA -1.623 61.517 63.100 0.066 0.000 0.795 145 P CB -0.064 31.653 31.700 0.029 0.000 1.038 146 P HA -0.022 nan 4.420 nan 0.000 0.260 146 P C 0.949 178.265 177.300 0.027 0.000 1.172 146 P CA 1.423 64.536 63.100 0.021 0.000 0.760 146 P CB -0.330 31.371 31.700 0.002 0.000 0.773 147 G N 1.843 110.659 108.800 0.025 0.000 2.213 147 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.226 147 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.226 147 G C 0.321 175.251 174.900 0.051 0.000 0.992 147 G CA -0.022 45.093 45.100 0.026 0.000 0.632 147 G HN 0.861 nan 8.290 nan 0.000 0.511 148 A N 0.593 123.466 122.820 0.088 0.000 2.404 148 A HA 0.702 5.020 4.320 -0.004 0.000 0.273 148 A C 0.566 178.244 177.584 0.156 0.000 1.144 148 A CA 1.036 53.182 52.037 0.183 0.000 0.806 148 A CB 0.410 19.595 19.000 0.308 0.000 1.080 148 A HN 1.025 nan 8.150 nan 0.000 0.509 149 S N 0.996 116.800 115.700 0.172 0.000 2.537 149 S HA 0.560 5.028 4.470 -0.004 0.000 0.301 149 S C -0.511 174.178 174.600 0.149 0.000 1.092 149 S CA -0.599 57.624 58.200 0.038 0.000 1.048 149 S CB 1.756 64.972 63.200 0.026 0.000 1.053 149 S HN 0.779 nan 8.310 nan 0.000 0.501 150 V N 3.222 123.082 119.914 -0.089 0.000 2.513 150 V HA 0.617 4.735 4.120 -0.004 0.000 0.299 150 V C -1.718 174.224 176.094 -0.254 0.000 1.035 150 V CA -0.636 61.667 62.300 0.006 0.000 0.889 150 V CB 1.059 32.829 31.823 -0.089 0.000 0.988 150 V HN 0.825 nan 8.190 nan 0.000 0.440 151 F N 6.266 126.128 119.950 -0.147 0.000 2.460 151 F HA 0.556 5.081 4.527 -0.003 0.000 0.341 151 F C -0.649 175.061 175.800 -0.151 0.000 1.130 151 F CA -0.456 57.486 58.000 -0.096 0.000 0.962 151 F CB 1.453 40.427 39.000 -0.043 0.000 1.171 151 F HN 0.418 nan 8.300 nan 0.000 0.436 152 Y N 2.932 123.366 120.300 0.224 0.000 2.335 152 Y HA 0.474 5.023 4.550 -0.003 0.000 0.339 152 Y C 0.315 176.298 175.900 0.138 0.000 0.987 152 Y CA -0.753 57.459 58.100 0.186 0.000 1.140 152 Y CB 1.119 39.695 38.460 0.193 0.000 1.173 152 Y HN 0.380 nan 8.280 nan 0.000 0.486 153 R N 3.169 123.823 120.500 0.257 0.000 2.246 153 R HA 0.206 4.544 4.340 -0.004 0.000 0.332 153 R C -0.816 175.574 176.300 0.151 0.000 0.974 153 R CA -0.515 55.684 56.100 0.165 0.000 0.837 153 R CB 0.774 31.160 30.300 0.143 0.000 1.145 153 R HN 0.720 nan 8.270 nan 0.000 0.467 154 Q N 3.029 122.895 119.800 0.109 0.000 2.421 154 Q HA 0.125 4.463 4.340 -0.004 0.000 0.242 154 Q C -0.944 175.103 176.000 0.077 0.000 1.024 154 Q CA -0.147 55.705 55.803 0.083 0.000 0.891 154 Q CB 1.379 30.141 28.738 0.039 0.000 1.222 154 Q HN 0.538 nan 8.270 nan 0.000 0.483 155 S N 4.241 119.990 115.700 0.081 0.000 2.562 155 S HA 0.340 4.808 4.470 -0.004 0.000 0.275 155 S C -1.744 172.883 174.600 0.044 0.000 1.281 155 S CA -1.472 56.776 58.200 0.080 0.000 1.045 155 S CB 0.900 64.147 63.200 0.078 0.000 0.962 155 S HN 0.529 nan 8.310 nan 0.000 0.503 156 P HA -0.012 nan 4.420 nan 0.000 0.222 156 P C 0.222 177.525 177.300 0.006 0.000 1.147 156 P CA 0.871 63.968 63.100 -0.004 0.000 0.790 156 P CB -0.044 31.658 31.700 0.003 0.000 0.780 157 D N -0.477 119.938 120.400 0.026 0.000 2.358 157 D HA 0.104 4.742 4.640 -0.004 0.000 0.241 157 D C 1.280 177.593 176.300 0.021 0.000 1.094 157 D CA 0.820 54.834 54.000 0.024 0.000 0.907 157 D CB -0.820 39.999 40.800 0.032 0.000 0.893 157 D HN 0.157 nan 8.370 nan 0.000 0.528 158 G N 1.067 109.878 108.800 0.018 0.000 2.256 158 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.272 158 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.272 158 G C 0.113 175.033 174.900 0.033 0.000 1.076 158 G CA -0.185 44.927 45.100 0.019 0.000 0.882 158 G HN 0.377 nan 8.290 nan 0.000 0.497 159 I N -0.741 119.856 120.570 0.045 0.000 2.769 159 I HA 0.556 4.724 4.170 -0.004 0.000 0.298 159 I C -0.711 175.455 176.117 0.083 0.000 1.128 159 I CA -1.266 60.070 61.300 0.060 0.000 1.031 159 I CB 2.059 40.092 38.000 0.054 0.000 1.235 159 I HN 0.058 nan 8.210 nan 0.000 0.423 160 L N 4.234 125.523 121.223 0.109 0.000 2.325 160 L HA 0.705 5.043 4.340 -0.004 0.000 0.281 160 L C -0.107 176.848 176.870 0.140 0.000 1.004 160 L CA -0.057 54.878 54.840 0.157 0.000 0.823 160 L CB 1.456 43.652 42.059 0.227 0.000 1.236 160 L HN 0.622 nan 8.230 nan 0.000 0.415 161 G N 6.459 115.336 108.800 0.129 0.000 2.504 161 G HA2 0.470 4.428 3.960 -0.004 0.000 0.326 161 G HA3 0.470 4.428 3.960 -0.004 0.000 0.326 161 G C -0.689 174.224 174.900 0.021 0.000 1.073 161 G CA -0.484 44.652 45.100 0.061 0.000 1.030 161 G HN 0.573 nan 8.290 nan 0.000 0.448 162 L N 2.767 123.939 121.223 -0.085 0.000 2.290 162 L HA 0.475 4.813 4.340 -0.004 0.000 0.284 162 L C 0.185 176.719 176.870 -0.560 0.000 1.078 162 L CA -0.260 54.395 54.840 -0.309 0.000 0.815 162 L CB 1.263 43.077 42.059 -0.410 0.000 1.162 162 L HN 0.592 nan 8.230 nan 0.000 0.435 163 S N 2.600 117.953 115.700 -0.579 0.000 2.614 163 S HA 0.630 5.097 4.470 -0.004 0.000 0.275 163 S C -0.827 173.575 174.600 -0.329 0.000 1.161 163 S CA -0.849 57.031 58.200 -0.534 0.000 0.969 163 S CB 0.950 64.017 63.200 -0.221 0.000 1.059 163 S HN 0.305 nan 8.310 nan 0.000 0.482 164 F N 1.339 121.270 119.950 -0.032 0.000 2.440 164 F HA 0.817 5.341 4.527 -0.004 0.000 0.328 164 F C 0.984 176.823 175.800 0.064 0.000 1.070 164 F CA -0.741 57.284 58.000 0.041 0.000 1.011 164 F CB 1.847 40.810 39.000 -0.062 0.000 1.226 164 F HN 0.691 nan 8.300 nan 0.000 0.491 165 S N 0.735 116.635 115.700 0.333 0.000 2.570 165 S HA 0.466 4.934 4.470 -0.004 0.000 0.270 165 S C -2.411 172.281 174.600 0.153 0.000 1.149 165 S CA -1.349 56.969 58.200 0.197 0.000 0.837 165 S CB 1.940 65.267 63.200 0.210 0.000 1.124 165 S HN 0.266 nan 8.310 nan 0.000 0.465 166 P HA 0.196 nan 4.420 nan 0.000 0.230 166 P C -0.249 177.090 177.300 0.065 0.000 1.168 166 P CA 0.657 63.787 63.100 0.050 0.000 0.793 166 P CB -0.026 31.684 31.700 0.016 0.000 0.851 167 D N -1.700 118.746 120.400 0.077 0.000 2.784 167 D HA 0.122 4.760 4.640 -0.004 0.000 0.256 167 D C 0.337 176.692 176.300 0.092 0.000 1.129 167 D CA -0.168 53.871 54.000 0.065 0.000 1.102 167 D CB -0.120 40.705 40.800 0.042 0.000 1.330 167 D HN -0.159 nan 8.370 nan 0.000 0.626 168 T N -2.755 111.838 114.554 0.065 0.000 3.206 168 T HA 0.220 4.568 4.350 -0.004 0.000 0.253 168 T C 0.412 175.196 174.700 0.142 0.000 1.042 168 T CA -0.419 61.726 62.100 0.076 0.000 0.931 168 T CB -0.819 68.035 68.868 -0.024 0.000 1.029 168 T HN 0.424 nan 8.240 nan 0.000 0.564 169 S N 2.335 118.101 115.700 0.111 0.000 2.489 169 S HA 0.622 5.090 4.470 -0.004 0.000 0.291 169 S C 0.375 174.949 174.600 -0.043 0.000 1.151 169 S CA -1.246 56.978 58.200 0.040 0.000 1.082 169 S CB 0.663 63.863 63.200 -0.001 0.000 1.019 169 S HN 0.606 nan 8.310 nan 0.000 0.492 170 I N 0.602 120.998 120.570 -0.289 0.000 2.710 170 I HA 0.314 4.482 4.170 -0.004 0.000 0.286 170 I C -2.019 173.887 176.117 -0.352 0.000 1.181 170 I CA -1.479 59.403 61.300 -0.698 0.000 1.430 170 I CB -0.206 37.296 38.000 -0.830 0.000 1.367 170 I HN 0.430 nan 8.210 nan 0.000 0.577 171 P HA 0.183 nan 4.420 nan 0.000 0.275 171 P C -0.055 177.147 177.300 -0.164 0.000 1.266 171 P CA -0.182 62.820 63.100 -0.164 0.000 0.793 171 P CB 1.035 32.666 31.700 -0.115 0.000 1.074 172 E N -0.106 120.027 120.200 -0.112 0.000 2.057 172 E HA 0.037 4.385 4.350 -0.004 0.000 0.190 172 E C 0.692 177.238 176.600 -0.091 0.000 0.969 172 E CA 1.050 57.392 56.400 -0.096 0.000 0.812 172 E CB 0.106 29.763 29.700 -0.070 0.000 0.777 172 E HN 0.423 nan 8.360 nan 0.000 0.455 173 K N 0.641 120.990 120.400 -0.085 0.000 2.168 173 K HA 0.254 4.572 4.320 -0.004 0.000 0.239 173 K C -0.294 176.241 176.600 -0.109 0.000 0.999 173 K CA -0.354 55.883 56.287 -0.082 0.000 0.900 173 K CB 1.277 33.737 32.500 -0.066 0.000 1.111 173 K HN -0.141 nan 8.250 nan 0.000 0.452 174 E N 0.139 120.272 120.200 -0.113 0.000 2.202 174 E HA 0.222 4.569 4.350 -0.004 0.000 0.272 174 E C 0.140 176.620 176.600 -0.201 0.000 0.951 174 E CA -0.434 55.868 56.400 -0.164 0.000 0.813 174 E CB 1.743 31.363 29.700 -0.133 0.000 1.151 174 E HN 0.718 nan 8.360 nan 0.000 0.398 175 A N 2.460 125.073 122.820 -0.346 0.000 1.877 175 A HA 0.108 4.426 4.320 -0.004 0.000 0.216 175 A C 0.829 178.262 177.584 -0.251 0.000 1.186 175 A CA 1.882 53.694 52.037 -0.374 0.000 0.620 175 A CB -0.060 18.422 19.000 -0.864 0.000 0.822 175 A HN 0.623 nan 8.150 nan 0.000 0.443 176 A N -2.610 120.054 122.820 -0.260 0.000 2.540 176 A HA 0.639 4.957 4.320 -0.004 0.000 0.291 176 A C -1.618 175.915 177.584 -0.086 0.000 1.083 176 A CA -0.561 51.394 52.037 -0.137 0.000 0.650 176 A CB 0.358 19.294 19.000 -0.108 0.000 1.292 176 A HN 0.390 nan 8.150 nan 0.000 0.435 177 L N 1.365 122.572 121.223 -0.026 0.000 2.406 177 L HA 0.466 4.804 4.340 -0.004 0.000 0.272 177 L C -1.191 175.709 176.870 0.051 0.000 0.980 177 L CA -0.651 54.199 54.840 0.016 0.000 0.831 177 L CB 1.697 43.764 42.059 0.013 0.000 1.253 177 L HN 0.510 nan 8.230 nan 0.000 0.406 178 I N 2.782 123.408 120.570 0.094 0.000 2.307 178 I HA 0.218 4.386 4.170 -0.004 0.000 0.289 178 I C 0.276 176.449 176.117 0.094 0.000 1.021 178 I CA -0.290 61.084 61.300 0.122 0.000 1.224 178 I CB 1.216 39.346 38.000 0.217 0.000 1.376 178 I HN 0.650 nan 8.210 nan 0.000 0.470 179 E N 6.328 126.568 120.200 0.066 0.000 2.079 179 E HA 0.262 4.609 4.350 -0.004 0.000 0.252 179 E C -0.225 176.398 176.600 0.039 0.000 0.992 179 E CA -0.259 56.170 56.400 0.048 0.000 0.829 179 E CB 0.783 30.504 29.700 0.035 0.000 1.158 179 E HN 0.435 nan 8.360 nan 0.000 0.435 180 N N 3.011 121.735 118.700 0.041 0.000 2.648 180 N HA 0.001 4.739 4.740 -0.004 0.000 0.272 180 N C 0.308 175.832 175.510 0.023 0.000 1.118 180 N CA -0.239 52.825 53.050 0.023 0.000 0.973 180 N CB 1.381 39.879 38.487 0.019 0.000 1.565 180 N HN 0.079 nan 8.380 nan 0.000 0.542 181 K N 3.325 123.733 120.400 0.012 0.000 2.059 181 K HA -0.070 4.248 4.320 -0.004 0.000 0.212 181 K C 1.752 178.357 176.600 0.008 0.000 1.050 181 K CA 2.394 58.686 56.287 0.009 0.000 0.927 181 K CB -0.362 32.139 32.500 0.002 0.000 0.714 181 K HN 0.614 nan 8.250 nan 0.000 0.447 182 A N -0.032 122.790 122.820 0.005 0.000 1.834 182 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 182 A C 2.310 179.903 177.584 0.016 0.000 1.203 182 A CA 2.223 54.267 52.037 0.011 0.000 0.621 182 A CB -1.133 17.869 19.000 0.002 0.000 0.841 182 A HN 0.115 nan 8.150 nan 0.000 0.446 183 V N 0.742 120.663 119.914 0.012 0.000 2.527 183 V HA -0.302 3.816 4.120 -0.004 0.000 0.255 183 V C 2.681 178.780 176.094 0.007 0.000 1.081 183 V CA 2.196 64.499 62.300 0.005 0.000 1.092 183 V CB -1.200 30.640 31.823 0.028 0.000 0.673 183 V HN 0.602 nan 8.190 nan 0.000 0.470 184 S N 1.306 117.021 115.700 0.025 0.000 2.444 184 S HA -0.292 4.176 4.470 -0.004 0.000 0.225 184 S C 2.223 176.815 174.600 -0.013 0.000 1.042 184 S CA 2.228 60.445 58.200 0.028 0.000 1.132 184 S CB -0.809 62.404 63.200 0.021 0.000 1.099 184 S HN 0.835 nan 8.310 nan 0.000 0.417 185 S N 2.863 118.543 115.700 -0.034 0.000 2.400 185 S HA -0.086 4.382 4.470 -0.004 0.000 0.232 185 S C 1.961 176.485 174.600 -0.127 0.000 1.025 185 S CA 1.088 59.244 58.200 -0.074 0.000 0.993 185 S CB -1.042 62.120 63.200 -0.063 0.000 0.808 185 S HN 0.623 nan 8.310 nan 0.000 0.478 186 A N 2.690 125.445 122.820 -0.108 0.000 1.970 186 A HA -0.228 4.090 4.320 -0.004 0.000 0.227 186 A C 2.376 179.810 177.584 -0.251 0.000 1.568 186 A CA 2.845 54.784 52.037 -0.164 0.000 0.813 186 A CB -1.778 17.144 19.000 -0.130 0.000 0.833 186 A HN 0.645 nan 8.150 nan 0.000 0.492 187 V N -0.490 119.263 119.914 -0.268 0.000 2.233 187 V HA -0.368 3.750 4.120 -0.004 0.000 0.256 187 V C 2.502 178.424 176.094 -0.287 0.000 1.069 187 V CA 2.723 64.818 62.300 -0.341 0.000 1.054 187 V CB -1.133 30.393 31.823 -0.495 0.000 0.664 187 V HN 0.657 nan 8.190 nan 0.000 0.453 188 L N 0.093 121.173 121.223 -0.238 0.000 2.043 188 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 188 L C 2.464 179.208 176.870 -0.211 0.000 1.075 188 L CA 2.606 57.332 54.840 -0.190 0.000 0.752 188 L CB -0.859 41.117 42.059 -0.139 0.000 0.891 188 L HN 0.566 nan 8.230 nan 0.000 0.432 189 E N -0.738 119.305 120.200 -0.261 0.000 2.085 189 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 189 E C 2.031 178.427 176.600 -0.341 0.000 0.994 189 E CA 1.906 58.099 56.400 -0.345 0.000 0.801 189 E CB -0.448 28.907 29.700 -0.574 0.000 0.743 189 E HN 0.638 nan 8.360 nan 0.000 0.453 190 T N -2.203 112.161 114.554 -0.318 0.000 3.098 190 T HA -0.048 4.300 4.350 -0.004 0.000 0.266 190 T C 1.589 176.179 174.700 -0.183 0.000 1.145 190 T CA 1.198 63.155 62.100 -0.240 0.000 1.092 190 T CB -0.145 68.590 68.868 -0.221 0.000 0.908 190 T HN 0.183 nan 8.240 nan 0.000 0.526 191 M N 0.131 119.618 119.600 -0.188 0.000 2.638 191 M HA 0.428 4.906 4.480 -0.004 0.000 0.256 191 M C 1.733 177.928 176.300 -0.174 0.000 1.282 191 M CA 0.493 55.700 55.300 -0.156 0.000 1.155 191 M CB 0.515 33.031 32.600 -0.140 0.000 1.345 191 M HN 0.344 nan 8.290 nan 0.000 0.523 192 I N -2.828 117.623 120.570 -0.199 0.000 4.338 192 I HA 0.469 4.637 4.170 -0.004 0.000 0.329 192 I C 0.868 176.809 176.117 -0.293 0.000 1.378 192 I CA -0.606 60.537 61.300 -0.262 0.000 1.170 192 I CB -0.236 37.645 38.000 -0.198 0.000 1.206 192 I HN -0.001 nan 8.210 nan 0.000 0.432 193 G N 1.459 110.127 108.800 -0.220 0.000 2.647 193 G HA2 -0.004 3.953 3.960 -0.004 0.000 0.271 193 G HA3 -0.004 3.953 3.960 -0.004 0.000 0.271 193 G C 0.645 175.467 174.900 -0.131 0.000 1.300 193 G CA 0.454 45.448 45.100 -0.178 0.000 0.997 193 G HN 0.493 nan 8.290 nan 0.000 0.533 194 E N -1.053 119.128 120.200 -0.031 0.000 2.017 194 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 194 E C 1.386 178.061 176.600 0.125 0.000 0.997 194 E CA 0.929 57.368 56.400 0.066 0.000 0.804 194 E CB -0.266 29.543 29.700 0.181 0.000 0.757 194 E HN 0.677 nan 8.360 nan 0.000 0.448 195 H N -0.281 118.753 119.070 -0.060 0.000 2.787 195 H HA 0.276 4.830 4.556 -0.004 0.000 0.302 195 H C -0.620 174.654 175.328 -0.090 0.000 1.098 195 H CA -0.274 55.739 56.048 -0.057 0.000 1.192 195 H CB 0.074 29.825 29.762 -0.017 0.000 1.316 195 H HN 0.083 nan 8.280 nan 0.000 0.590 196 A N 1.071 123.877 122.820 -0.023 0.000 2.511 196 A HA 0.269 4.587 4.320 -0.004 0.000 0.340 196 A C 1.339 178.861 177.584 -0.102 0.000 1.396 196 A CA -0.487 51.501 52.037 -0.082 0.000 0.887 196 A CB 0.145 19.064 19.000 -0.134 0.000 1.145 196 A HN 0.224 nan 8.150 nan 0.000 0.497 197 V N 2.011 121.874 119.914 -0.086 0.000 2.250 197 V HA -0.246 3.872 4.120 -0.004 0.000 0.253 197 V C 1.551 177.577 176.094 -0.113 0.000 1.065 197 V CA 2.327 64.570 62.300 -0.096 0.000 1.039 197 V CB -0.894 30.880 31.823 -0.083 0.000 0.647 197 V HN 0.792 nan 8.190 nan 0.000 0.446 198 S N 2.586 118.217 115.700 -0.117 0.000 2.546 198 S HA 0.072 4.540 4.470 -0.004 0.000 0.290 198 S C -1.189 173.327 174.600 -0.140 0.000 1.262 198 S CA -0.306 57.814 58.200 -0.134 0.000 1.083 198 S CB 0.553 63.678 63.200 -0.125 0.000 0.859 198 S HN 0.535 nan 8.310 nan 0.000 0.495 199 P HA 0.055 nan 4.420 nan 0.000 0.257 199 P C 0.429 177.663 177.300 -0.109 0.000 1.325 199 P CA 0.051 63.075 63.100 -0.126 0.000 0.850 199 P CB 0.139 31.779 31.700 -0.100 0.000 1.324 200 D N 1.437 121.767 120.400 -0.115 0.000 2.108 200 D HA -0.222 4.415 4.640 -0.004 0.000 0.190 200 D C 1.904 178.147 176.300 -0.093 0.000 0.995 200 D CA 1.369 55.309 54.000 -0.101 0.000 0.834 200 D CB -1.154 39.586 40.800 -0.100 0.000 0.967 200 D HN 0.218 nan 8.370 nan 0.000 0.446 201 L N -0.091 121.066 121.223 -0.109 0.000 2.131 201 L HA -0.011 4.327 4.340 -0.004 0.000 0.206 201 L C 2.713 179.546 176.870 -0.061 0.000 1.087 201 L CA 0.898 55.677 54.840 -0.102 0.000 0.767 201 L CB -0.305 41.681 42.059 -0.121 0.000 0.917 201 L HN -0.039 nan 8.230 nan 0.000 0.441 202 K N 0.118 120.452 120.400 -0.110 0.000 2.032 202 K HA -0.164 4.154 4.320 -0.004 0.000 0.209 202 K C 2.261 178.924 176.600 0.105 0.000 1.048 202 K CA 1.310 57.544 56.287 -0.088 0.000 0.927 202 K CB -0.195 32.097 32.500 -0.346 0.000 0.712 202 K HN 0.276 nan 8.250 nan 0.000 0.441 203 R N 0.410 120.925 120.500 0.025 0.000 2.081 203 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 203 R C 2.589 178.922 176.300 0.054 0.000 1.131 203 R CA 1.257 57.382 56.100 0.042 0.000 0.960 203 R CB -0.667 29.630 30.300 -0.004 0.000 0.856 203 R HN 0.253 nan 8.270 nan 0.000 0.436 204 C N 0.922 120.238 119.300 0.027 0.000 2.413 204 C HA -0.089 4.369 4.460 -0.004 0.000 0.277 204 C C 2.696 177.724 174.990 0.064 0.000 1.228 204 C CA 0.723 59.753 59.018 0.020 0.000 1.731 204 C CB -0.908 26.813 27.740 -0.032 0.000 2.042 204 C HN 0.425 nan 8.230 nan 0.000 0.468 205 L N 0.758 122.046 121.223 0.108 0.000 2.012 205 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 205 L C 2.834 179.838 176.870 0.222 0.000 1.073 205 L CA 1.770 56.716 54.840 0.176 0.000 0.748 205 L CB -0.678 41.526 42.059 0.243 0.000 0.891 205 L HN 0.369 nan 8.230 nan 0.000 0.431 206 A N -0.382 122.582 122.820 0.240 0.000 1.978 206 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 206 A C 2.407 180.002 177.584 0.020 0.000 1.170 206 A CA 1.890 53.984 52.037 0.094 0.000 0.636 206 A CB -0.627 18.450 19.000 0.128 0.000 0.810 206 A HN 0.452 nan 8.150 nan 0.000 0.448 207 A N -0.376 122.476 122.820 0.053 0.000 1.975 207 A HA 0.039 4.356 4.320 -0.004 0.000 0.215 207 A C 2.125 179.739 177.584 0.050 0.000 1.170 207 A CA 1.042 53.100 52.037 0.036 0.000 0.656 207 A CB -0.161 18.859 19.000 0.033 0.000 0.821 207 A HN 0.573 nan 8.150 nan 0.000 0.449 208 R N -1.313 119.236 120.500 0.082 0.000 2.282 208 R HA 0.297 4.635 4.340 -0.004 0.000 0.195 208 R C 1.315 177.699 176.300 0.140 0.000 0.909 208 R CA 0.040 56.206 56.100 0.110 0.000 1.039 208 R CB -0.196 30.185 30.300 0.135 0.000 1.015 208 R HN 0.277 nan 8.270 nan 0.000 0.513 209 L N 1.455 122.768 121.223 0.150 0.000 2.072 209 L HA 0.034 4.372 4.340 -0.004 0.000 0.205 209 L C -0.895 176.033 176.870 0.096 0.000 1.079 209 L CA 1.361 56.301 54.840 0.166 0.000 0.752 209 L CB -0.833 41.362 42.059 0.227 0.000 0.906 209 L HN -0.008 nan 8.230 nan 0.000 0.436 210 P HA -0.201 nan 4.420 nan 0.000 0.217 210 P C 1.509 178.834 177.300 0.041 0.000 1.148 210 P CA 1.774 64.893 63.100 0.032 0.000 0.828 210 P CB -0.070 31.629 31.700 -0.002 0.000 0.783 211 A N -0.996 121.851 122.820 0.045 0.000 1.978 211 A HA -0.170 4.148 4.320 -0.004 0.000 0.220 211 A C 2.149 179.758 177.584 0.042 0.000 1.170 211 A CA 1.491 53.553 52.037 0.041 0.000 0.636 211 A CB -1.439 17.592 19.000 0.051 0.000 0.810 211 A HN 0.154 nan 8.150 nan 0.000 0.448 212 L N -1.040 120.218 121.223 0.059 0.000 2.130 212 L HA 0.023 4.360 4.340 -0.004 0.000 0.200 212 L C 2.299 179.206 176.870 0.063 0.000 1.075 212 L CA 0.392 55.274 54.840 0.071 0.000 0.768 212 L CB -0.628 41.466 42.059 0.057 0.000 0.933 212 L HN 0.290 nan 8.230 nan 0.000 0.451 213 L N 0.354 121.620 121.223 0.072 0.000 2.270 213 L HA -0.271 4.067 4.340 -0.004 0.000 0.217 213 L C 1.829 178.732 176.870 0.054 0.000 1.107 213 L CA 1.285 56.173 54.840 0.081 0.000 0.772 213 L CB -0.940 41.184 42.059 0.107 0.000 0.902 213 L HN 0.404 nan 8.230 nan 0.000 0.439 214 N N -0.454 118.267 118.700 0.036 0.000 2.459 214 N HA -0.122 4.616 4.740 -0.004 0.000 0.181 214 N C 1.684 177.199 175.510 0.009 0.000 1.046 214 N CA 0.666 53.727 53.050 0.020 0.000 0.904 214 N CB 0.184 38.678 38.487 0.012 0.000 0.964 214 N HN 0.337 nan 8.380 nan 0.000 0.444 215 E N -1.211 118.992 120.200 0.005 0.000 2.251 215 E HA 0.162 4.510 4.350 -0.004 0.000 0.194 215 E C 1.032 177.632 176.600 0.001 0.000 0.964 215 E CA 0.604 56.995 56.400 -0.015 0.000 0.868 215 E CB -0.078 29.591 29.700 -0.052 0.000 0.828 215 E HN 0.216 nan 8.360 nan 0.000 0.481 216 G N 1.675 110.491 108.800 0.027 0.000 2.221 216 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.265 216 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.265 216 G C 0.234 175.163 174.900 0.047 0.000 1.041 216 G CA 0.590 45.716 45.100 0.044 0.000 0.807 216 G HN 0.631 nan 8.290 nan 0.000 0.502 217 A N -1.484 121.367 122.820 0.053 0.000 2.564 217 A HA 0.967 5.285 4.320 -0.004 0.000 0.291 217 A C -1.288 176.363 177.584 0.111 0.000 1.102 217 A CA -0.436 51.636 52.037 0.058 0.000 0.660 217 A CB 1.420 20.419 19.000 -0.001 0.000 1.283 217 A HN 1.518 nan 8.150 nan 0.000 0.430 218 F N -0.079 119.839 119.950 -0.055 0.000 2.662 218 F HA 0.512 5.037 4.527 -0.004 0.000 0.319 218 F C -0.588 175.191 175.800 -0.037 0.000 1.079 218 F CA 0.207 58.165 58.000 -0.071 0.000 1.062 218 F CB 1.651 40.574 39.000 -0.129 0.000 1.299 218 F HN 1.047 nan 8.300 nan 0.000 0.487 219 K N 5.070 125.565 120.400 0.158 0.000 2.931 219 K HA 0.836 5.154 4.320 -0.004 0.000 0.292 219 K C -1.970 174.667 176.600 0.062 0.000 1.077 219 K CA -0.972 55.393 56.287 0.130 0.000 0.829 219 K CB 2.130 34.669 32.500 0.065 0.000 1.488 219 K HN 0.836 nan 8.250 nan 0.000 0.358 220 I N 0.000 120.605 120.570 0.058 0.000 2.984 220 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 220 I CA 0.000 61.319 61.300 0.032 0.000 1.566 220 I CB 0.000 38.020 38.000 0.034 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494