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 3bg1_1_E DATA FIRST_RESID 14 DATA SEQUENCE DMIHDAQMDY YGTRLATCSS DRSVKIFDVR NGGQILIADL RGHEGPVWQV DATA SEQUENCE AWAHPMYGNI LASCSYDRKV IIWREENGTW EKSHEHAGHD SSVNSVCWAP DATA SEQUENCE HDYGLILACG SSDGAISLLT YTGEGQWEVK KINNAHTIGC NAVSWAPAVV DATA SEQUENCE PXXXXXXPSG QKPNYIKRFA SGGCDNLIKL WKEEEDGQWK EEQKLEAHSD DATA SEQUENCE WVRDVAWAPS IGLPTSTIAS CSQDGRVFIW TCDDASSNTW SPKLLHKFND DATA SEQUENCE VVWHVSWSIT ANILAVSGGD NKVTLWKESV DGQWVCISDV N 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.289 176.300 -0.019 0.000 2.045 14 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 14 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 15 M N 1.742 121.333 119.600 -0.015 0.000 2.243 15 M HA 0.445 4.925 4.480 -0.000 0.000 0.324 15 M C -0.848 175.458 176.300 0.009 0.000 1.031 15 M CA -0.778 54.513 55.300 -0.015 0.000 0.949 15 M CB 1.875 34.462 32.600 -0.022 0.000 1.615 15 M HN 0.107 nan 8.290 nan 0.000 0.430 16 I N 2.763 123.333 120.570 -0.001 0.000 3.021 16 I HA 0.103 4.272 4.170 -0.000 0.000 0.303 16 I C 0.380 176.540 176.117 0.072 0.000 1.044 16 I CA 0.117 61.432 61.300 0.024 0.000 1.266 16 I CB 0.842 38.832 38.000 -0.017 0.000 1.447 16 I HN 0.876 nan 8.210 nan 0.000 0.593 17 H N 0.521 119.601 119.070 0.016 0.000 2.302 17 H HA 0.225 4.781 4.556 -0.000 0.000 0.252 17 H C -0.240 175.101 175.328 0.022 0.000 1.017 17 H CA 0.309 56.399 56.048 0.070 0.000 1.404 17 H CB 0.729 30.607 29.762 0.193 0.000 1.394 17 H HN 0.588 nan 8.280 nan 0.000 0.560 18 D N 0.073 120.572 120.400 0.166 0.000 2.433 18 D HA 0.573 5.213 4.640 -0.000 0.000 0.236 18 D C -1.464 174.861 176.300 0.041 0.000 1.026 18 D CA -0.477 53.544 54.000 0.035 0.000 0.884 18 D CB 2.111 42.970 40.800 0.099 0.000 1.384 18 D HN 0.456 nan 8.370 nan 0.000 0.477 19 A N 2.818 125.645 122.820 0.012 0.000 2.456 19 A HA 0.440 4.760 4.320 -0.000 0.000 0.288 19 A C -1.205 176.423 177.584 0.074 0.000 1.042 19 A CA -0.682 51.380 52.037 0.042 0.000 0.738 19 A CB 1.555 20.548 19.000 -0.011 0.000 1.266 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 Q N 2.550 122.451 119.800 0.169 0.000 2.340 20 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 20 Q C -0.667 175.485 176.000 0.252 0.000 1.031 20 Q CA -0.837 55.092 55.803 0.210 0.000 0.804 20 Q CB 1.706 30.612 28.738 0.279 0.000 1.286 20 Q HN 0.862 nan 8.270 nan 0.000 0.448 21 M N 2.866 122.518 119.600 0.087 0.000 2.245 21 M HA 0.069 4.549 4.480 -0.000 0.000 0.330 21 M C -0.189 175.935 176.300 -0.293 0.000 1.098 21 M CA 0.326 55.592 55.300 -0.056 0.000 1.172 21 M CB 0.546 33.106 32.600 -0.068 0.000 1.467 21 M HN 0.632 nan 8.290 nan 0.000 0.454 22 D N 1.710 121.710 120.400 -0.667 0.000 2.358 22 D HA 0.048 4.688 4.640 -0.000 0.000 0.244 22 D C -1.100 174.942 176.300 -0.429 0.000 1.163 22 D CA -0.026 53.286 54.000 -1.145 0.000 0.945 22 D CB 0.381 40.377 40.800 -1.341 0.000 1.152 22 D HN 0.540 nan 8.370 nan 0.000 0.451 23 Y N 1.454 121.516 120.300 -0.396 0.000 2.335 23 Y HA 0.030 4.580 4.550 -0.000 0.000 0.348 23 Y C 0.436 176.251 175.900 -0.142 0.000 1.280 23 Y CA 0.462 58.404 58.100 -0.264 0.000 1.504 23 Y CB 0.121 38.399 38.460 -0.303 0.000 1.366 23 Y HN 0.578 nan 8.280 nan 0.000 0.621 24 Y N 0.584 120.527 120.300 -0.595 0.000 4.469 24 Y HA -0.295 4.255 4.550 -0.000 0.000 0.220 24 Y C 1.418 177.174 175.900 -0.240 0.000 1.078 24 Y CA 0.865 58.763 58.100 -0.337 0.000 1.881 24 Y CB -1.648 36.751 38.460 -0.101 0.000 1.608 24 Y HN 1.010 nan 8.280 nan 0.000 0.634 25 G N 0.228 108.940 108.800 -0.147 0.000 2.385 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G C 0.689 175.536 174.900 -0.088 0.000 0.899 25 G CA 1.058 46.083 45.100 -0.125 0.000 1.204 25 G HN 0.528 nan 8.290 nan 0.000 0.486 26 T N -0.866 113.621 114.554 -0.111 0.000 3.085 26 T HA 0.202 4.552 4.350 -0.000 0.000 0.241 26 T C 1.631 176.285 174.700 -0.075 0.000 0.988 26 T CA 0.710 62.765 62.100 -0.075 0.000 1.117 26 T CB 0.361 69.195 68.868 -0.057 0.000 0.978 26 T HN 0.443 nan 8.240 nan 0.000 0.454 27 R N 0.136 120.535 120.500 -0.168 0.000 2.730 27 R HA 0.793 5.133 4.340 -0.000 0.000 0.228 27 R C -1.285 174.997 176.300 -0.031 0.000 1.312 27 R CA -0.685 55.381 56.100 -0.057 0.000 1.093 27 R CB 0.478 30.793 30.300 0.026 0.000 1.583 27 R HN 0.081 nan 8.270 nan 0.000 0.535 28 L N 0.340 121.673 121.223 0.183 0.000 2.564 28 L HA 0.506 4.846 4.340 -0.000 0.000 0.259 28 L C -1.269 175.811 176.870 0.349 0.000 1.101 28 L CA -0.086 54.880 54.840 0.210 0.000 0.900 28 L CB 1.181 43.293 42.059 0.089 0.000 1.110 28 L HN 0.760 nan 8.230 nan 0.000 0.468 29 A N 2.110 125.249 122.820 0.532 0.000 2.425 29 A HA 0.794 5.114 4.320 -0.000 0.000 0.242 29 A C 0.060 177.749 177.584 0.175 0.000 1.077 29 A CA 0.324 52.526 52.037 0.276 0.000 0.781 29 A CB 0.370 19.399 19.000 0.048 0.000 1.020 29 A HN 0.602 nan 8.150 nan 0.000 0.494 30 T N -0.271 114.352 114.554 0.116 0.000 2.843 30 T HA 0.616 4.966 4.350 -0.000 0.000 0.302 30 T C -0.843 173.882 174.700 0.043 0.000 1.232 30 T CA 0.175 62.323 62.100 0.081 0.000 1.009 30 T CB 1.248 70.164 68.868 0.080 0.000 1.254 30 T HN 1.681 nan 8.240 nan 0.000 0.504 31 C N 0.619 119.941 119.300 0.037 0.000 3.090 31 C HA 0.949 5.409 4.460 -0.000 0.000 0.347 31 C C -0.340 174.666 174.990 0.028 0.000 1.147 31 C CA -0.897 58.129 59.018 0.013 0.000 1.305 31 C CB 0.673 28.410 27.740 -0.006 0.000 1.692 31 C HN 1.092 nan 8.230 nan 0.000 0.506 32 S N 0.965 116.663 115.700 -0.003 0.000 2.704 32 S HA 0.692 5.161 4.470 -0.000 0.000 0.296 32 S C 0.560 175.120 174.600 -0.068 0.000 1.138 32 S CA 0.144 58.344 58.200 0.001 0.000 0.875 32 S CB 1.301 64.504 63.200 0.005 0.000 1.151 32 S HN 1.953 nan 8.310 nan 0.000 0.500 33 S N -0.113 115.546 115.700 -0.067 0.000 2.584 33 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 33 S C 0.786 175.319 174.600 -0.112 0.000 0.975 33 S CA 0.880 58.997 58.200 -0.140 0.000 0.949 33 S CB -0.920 62.228 63.200 -0.086 0.000 0.761 33 S HN 0.844 nan 8.310 nan 0.000 0.536 34 D N 1.213 121.570 120.400 -0.073 0.000 2.325 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 34 D C 0.517 176.788 176.300 -0.049 0.000 1.096 34 D CA -0.337 53.632 54.000 -0.052 0.000 0.844 34 D CB -0.669 40.111 40.800 -0.033 0.000 0.925 34 D HN 0.477 nan 8.370 nan 0.000 0.513 35 R N -1.109 119.349 120.500 -0.071 0.000 3.770 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.305 35 R C -0.620 175.684 176.300 0.007 0.000 1.184 35 R CA 0.708 56.789 56.100 -0.031 0.000 0.823 35 R CB -2.991 27.309 30.300 0.001 0.000 1.285 35 R HN 0.080 nan 8.270 nan 0.000 0.499 36 S N 0.485 116.171 115.700 -0.024 0.000 2.498 36 S HA 0.422 4.892 4.470 -0.000 0.000 0.317 36 S C 0.139 174.704 174.600 -0.060 0.000 1.090 36 S CA -0.745 57.430 58.200 -0.041 0.000 1.089 36 S CB 2.311 65.481 63.200 -0.050 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.343 125.185 119.914 -0.119 0.000 2.284 37 V HA 0.199 4.319 4.120 -0.000 0.000 0.260 37 V C 0.029 175.954 176.094 -0.282 0.000 1.084 37 V CA -0.475 61.711 62.300 -0.191 0.000 0.894 37 V CB -0.269 31.385 31.823 -0.281 0.000 1.119 37 V HN 0.684 nan 8.190 nan 0.000 0.484 38 K N 5.043 125.359 120.400 -0.139 0.000 2.258 38 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 38 K C -0.686 175.852 176.600 -0.104 0.000 1.051 38 K CA -0.540 55.647 56.287 -0.166 0.000 0.923 38 K CB 1.487 33.984 32.500 -0.004 0.000 1.046 38 K HN 0.328 nan 8.250 nan 0.000 0.474 39 I N 4.871 125.254 120.570 -0.310 0.000 2.337 39 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 39 I C -0.691 175.349 176.117 -0.128 0.000 1.041 39 I CA -0.574 60.626 61.300 -0.166 0.000 1.199 39 I CB -0.292 37.456 38.000 -0.420 0.000 1.370 39 I HN 0.434 nan 8.210 nan 0.000 0.470 40 F N 3.834 123.765 119.950 -0.031 0.000 2.421 40 F HA 0.337 4.864 4.527 -0.000 0.000 0.337 40 F C 0.832 176.639 175.800 0.012 0.000 1.105 40 F CA -0.959 57.032 58.000 -0.014 0.000 1.049 40 F CB 0.805 39.797 39.000 -0.014 0.000 1.139 40 F HN 0.357 nan 8.300 nan 0.000 0.479 41 D N 1.755 122.267 120.400 0.186 0.000 2.255 41 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 41 D C -0.933 175.427 176.300 0.099 0.000 1.078 41 D CA -0.190 53.880 54.000 0.116 0.000 0.896 41 D CB 1.677 42.523 40.800 0.076 0.000 1.194 41 D HN 0.268 nan 8.370 nan 0.000 0.429 42 V N 5.484 125.429 119.914 0.053 0.000 2.313 42 V HA 0.300 4.420 4.120 -0.000 0.000 0.262 42 V C 0.232 176.332 176.094 0.009 0.000 1.011 42 V CA -0.607 61.710 62.300 0.028 0.000 0.858 42 V CB 0.163 31.990 31.823 0.006 0.000 1.104 42 V HN 0.417 nan 8.190 nan 0.000 0.456 43 R N 3.748 124.256 120.500 0.014 0.000 2.215 43 R HA 0.459 4.799 4.340 -0.000 0.000 0.336 43 R C 0.197 176.499 176.300 0.003 0.000 0.996 43 R CA -0.272 55.831 56.100 0.004 0.000 0.847 43 R CB 0.567 30.871 30.300 0.006 0.000 1.127 43 R HN 0.668 nan 8.270 nan 0.000 0.465 44 N N 1.671 120.369 118.700 -0.003 0.000 3.002 44 N HA -0.152 4.588 4.740 -0.000 0.000 0.229 44 N C 0.699 176.206 175.510 -0.005 0.000 0.927 44 N CA 1.212 54.260 53.050 -0.004 0.000 0.980 44 N CB -0.986 37.501 38.487 -0.001 0.000 1.077 44 N HN 0.948 nan 8.380 nan 0.000 0.572 45 G N -1.185 107.612 108.800 -0.005 0.000 2.195 45 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.224 45 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.224 45 G C 0.280 175.177 174.900 -0.005 0.000 0.990 45 G CA 0.504 45.598 45.100 -0.009 0.000 0.639 45 G HN 0.925 nan 8.290 nan 0.000 0.514 46 G N 0.366 109.169 108.800 0.005 0.000 2.322 46 G HA2 0.567 4.526 3.960 -0.000 0.000 0.309 46 G HA3 0.567 4.526 3.960 -0.000 0.000 0.309 46 G C 0.045 174.964 174.900 0.032 0.000 1.121 46 G CA -0.279 44.829 45.100 0.014 0.000 0.886 46 G HN 0.444 nan 8.290 nan 0.000 0.447 47 Q N 0.761 120.586 119.800 0.041 0.000 2.314 47 Q HA 0.453 4.793 4.340 -0.000 0.000 0.258 47 Q C -0.467 175.625 176.000 0.153 0.000 0.954 47 Q CA 0.333 56.195 55.803 0.099 0.000 0.890 47 Q CB 1.756 30.525 28.738 0.052 0.000 1.210 47 Q HN 0.475 nan 8.270 nan 0.000 0.410 48 I N 3.383 124.076 120.570 0.205 0.000 2.586 48 I HA 0.072 4.242 4.170 -0.000 0.000 0.281 48 I C -0.772 175.359 176.117 0.023 0.000 1.145 48 I CA -0.784 60.582 61.300 0.111 0.000 1.073 48 I CB 1.338 39.370 38.000 0.053 0.000 1.238 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 L N 6.853 127.982 121.223 -0.157 0.000 2.517 49 L HA 0.104 4.444 4.340 -0.000 0.000 0.294 49 L C 0.377 177.074 176.870 -0.288 0.000 1.264 49 L CA 1.418 55.931 54.840 -0.544 0.000 0.839 49 L CB 0.272 41.962 42.059 -0.615 0.000 1.098 49 L HN 0.616 nan 8.230 nan 0.000 0.525 50 I N 1.404 121.781 120.570 -0.322 0.000 4.983 50 I HA 0.435 4.605 4.170 -0.000 0.000 0.346 50 I C 0.007 176.007 176.117 -0.195 0.000 1.261 50 I CA 0.417 61.611 61.300 -0.176 0.000 1.406 50 I CB 0.406 38.353 38.000 -0.088 0.000 1.529 50 I HN 0.708 nan 8.210 nan 0.000 0.524 51 A N 0.831 123.467 122.820 -0.306 0.000 2.586 51 A HA 0.383 4.703 4.320 -0.000 0.000 0.296 51 A C -1.948 175.426 177.584 -0.351 0.000 1.040 51 A CA -0.478 51.388 52.037 -0.284 0.000 0.701 51 A CB 1.175 20.000 19.000 -0.292 0.000 1.277 51 A HN 0.055 nan 8.150 nan 0.000 0.413 52 D N 2.948 123.180 120.400 -0.281 0.000 2.434 52 D HA 0.338 4.978 4.640 -0.000 0.000 0.275 52 D C -0.581 175.547 176.300 -0.287 0.000 1.172 52 D CA -0.167 53.670 54.000 -0.273 0.000 0.916 52 D CB 0.349 41.034 40.800 -0.191 0.000 1.041 52 D HN 0.531 nan 8.370 nan 0.000 0.501 53 L N 3.190 124.140 121.223 -0.454 0.000 2.600 53 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 53 L C 1.060 177.704 176.870 -0.377 0.000 1.139 53 L CA 0.213 54.691 54.840 -0.603 0.000 0.933 53 L CB 0.049 41.259 42.059 -1.415 0.000 1.266 53 L HN 0.057 nan 8.230 nan 0.000 0.471 54 R N 1.963 122.369 120.500 -0.156 0.000 2.474 54 R HA 0.586 4.926 4.340 -0.000 0.000 0.295 54 R C 0.700 177.026 176.300 0.043 0.000 0.980 54 R CA 0.125 56.200 56.100 -0.042 0.000 0.934 54 R CB 1.738 32.014 30.300 -0.040 0.000 1.101 54 R HN 0.826 nan 8.270 nan 0.000 0.469 55 G N 1.694 110.506 108.800 0.020 0.000 4.665 55 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 55 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 55 G C -0.611 174.135 174.900 -0.256 0.000 0.664 55 G CA -0.456 44.600 45.100 -0.073 0.000 0.907 55 G HN 0.518 nan 8.290 nan 0.000 0.689 56 H N 0.769 119.853 119.070 0.023 0.000 2.459 56 H HA 0.350 4.906 4.556 -0.000 0.000 0.332 56 H C 0.379 175.676 175.328 -0.052 0.000 1.094 56 H CA -0.270 55.759 56.048 -0.033 0.000 1.224 56 H CB 2.005 31.736 29.762 -0.052 0.000 1.449 56 H HN 0.231 nan 8.280 nan 0.000 0.484 57 E N 1.884 122.113 120.200 0.049 0.000 2.418 57 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 57 E C 0.861 177.469 176.600 0.012 0.000 1.026 57 E CA 0.244 56.647 56.400 0.006 0.000 0.862 57 E CB 0.520 30.204 29.700 -0.026 0.000 0.799 57 E HN 0.639 nan 8.360 nan 0.000 0.518 58 G N 1.433 110.239 108.800 0.010 0.000 2.680 58 G HA2 0.337 4.297 3.960 -0.000 0.000 0.290 58 G HA3 0.337 4.297 3.960 -0.000 0.000 0.290 58 G C -2.883 171.923 174.900 -0.156 0.000 1.355 58 G CA -1.484 43.617 45.100 0.002 0.000 0.903 58 G HN -0.239 nan 8.290 nan 0.000 0.474 59 P HA 0.084 nan 4.420 nan 0.000 0.266 59 P C 0.029 176.847 177.300 -0.803 0.000 1.193 59 P CA 0.034 62.816 63.100 -0.530 0.000 0.770 59 P CB 1.011 32.300 31.700 -0.685 0.000 0.836 60 V N 3.566 123.127 119.914 -0.589 0.000 2.607 60 V HA 0.093 4.213 4.120 -0.000 0.000 0.289 60 V C 1.175 176.975 176.094 -0.491 0.000 1.053 60 V CA 0.128 62.098 62.300 -0.550 0.000 0.996 60 V CB 0.666 32.316 31.823 -0.289 0.000 0.995 60 V HN 0.720 nan 8.190 nan 0.000 0.476 61 W N 1.279 122.459 121.300 -0.201 0.000 3.049 61 W HA 0.215 4.875 4.660 0.000 0.000 0.286 61 W C 1.177 177.702 176.519 0.010 0.000 1.008 61 W CA -0.194 57.018 57.345 -0.222 0.000 1.886 61 W CB 0.199 29.559 29.460 -0.166 0.000 1.229 61 W HN 0.405 nan 8.180 nan 0.000 0.524 62 Q N -0.046 119.938 119.800 0.306 0.000 2.333 62 Q HA 0.573 4.913 4.340 -0.000 0.000 0.266 62 Q C -1.322 174.752 176.000 0.124 0.000 1.053 62 Q CA -0.576 55.361 55.803 0.223 0.000 0.890 62 Q CB 2.565 31.425 28.738 0.203 0.000 1.337 62 Q HN -0.179 nan 8.270 nan 0.000 0.474 63 V N 0.242 120.224 119.914 0.113 0.000 2.969 63 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 63 V C -1.590 174.582 176.094 0.131 0.000 1.192 63 V CA -0.684 61.669 62.300 0.087 0.000 0.962 63 V CB 1.952 33.811 31.823 0.060 0.000 1.045 63 V HN 0.816 nan 8.190 nan 0.000 0.428 64 A N 2.977 125.884 122.820 0.146 0.000 2.455 64 A HA 0.833 5.153 4.320 -0.000 0.000 0.300 64 A C -1.872 175.991 177.584 0.465 0.000 1.040 64 A CA -0.525 51.700 52.037 0.314 0.000 0.697 64 A CB 1.122 20.300 19.000 0.296 0.000 1.265 64 A HN 0.754 nan 8.150 nan 0.000 0.407 65 W N 1.876 123.388 121.300 0.354 0.000 2.338 65 W HA 0.558 5.218 4.660 -0.000 0.000 0.307 65 W C 0.693 177.186 176.519 -0.043 0.000 1.167 65 W CA 0.609 58.088 57.345 0.223 0.000 1.208 65 W CB 1.561 31.107 29.460 0.142 0.000 1.228 65 W HN 0.958 nan 8.180 nan 0.000 0.499 66 A N 2.854 125.544 122.820 -0.217 0.000 2.327 66 A HA 0.122 4.442 4.320 -0.000 0.000 0.255 66 A C -0.190 177.164 177.584 -0.383 0.000 1.099 66 A CA -0.361 51.063 52.037 -1.021 0.000 0.801 66 A CB 0.043 18.215 19.000 -1.381 0.000 1.062 66 A HN 0.663 nan 8.150 nan 0.000 0.496 67 H N 1.931 120.660 119.070 -0.568 0.000 2.819 67 H HA 0.135 4.691 4.556 -0.000 0.000 0.303 67 H C -1.523 173.694 175.328 -0.186 0.000 1.058 67 H CA -1.596 54.224 56.048 -0.381 0.000 1.471 67 H CB 1.060 30.601 29.762 -0.369 0.000 1.480 67 H HN 0.320 nan 8.280 nan 0.000 0.517 68 P HA -0.271 nan 4.420 nan 0.000 0.220 68 P C 1.577 179.006 177.300 0.214 0.000 1.144 68 P CA 1.247 64.349 63.100 0.002 0.000 0.808 68 P CB -0.080 31.610 31.700 -0.016 0.000 0.763 69 M N -1.672 118.266 119.600 0.564 0.000 2.446 69 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 69 M C 0.327 176.711 176.300 0.140 0.000 1.066 69 M CA 1.613 57.108 55.300 0.326 0.000 1.087 69 M CB -0.268 32.423 32.600 0.152 0.000 1.406 69 M HN -0.173 nan 8.290 nan 0.000 0.459 70 Y N 0.521 120.829 120.300 0.013 0.000 2.751 70 Y HA 0.545 5.095 4.550 -0.000 0.000 0.289 70 Y C 1.103 176.980 175.900 -0.038 0.000 1.110 70 Y CA -0.249 57.826 58.100 -0.041 0.000 1.251 70 Y CB -0.496 37.892 38.460 -0.119 0.000 1.178 70 Y HN 0.442 nan 8.280 nan 0.000 0.540 71 G N 1.249 110.124 108.800 0.124 0.000 2.488 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 71 G C -0.419 174.537 174.900 0.093 0.000 1.209 71 G CA -0.476 44.664 45.100 0.067 0.000 0.929 71 G HN 0.404 nan 8.290 nan 0.000 0.578 72 N N 0.324 119.061 118.700 0.061 0.000 2.623 72 N HA 0.592 5.332 4.740 -0.000 0.000 0.256 72 N C -0.707 174.902 175.510 0.165 0.000 1.045 72 N CA -0.404 52.749 53.050 0.172 0.000 0.863 72 N CB 1.167 39.749 38.487 0.158 0.000 1.182 72 N HN 0.534 nan 8.380 nan 0.000 0.523 73 I N 1.726 122.429 120.570 0.221 0.000 2.740 73 I HA 0.553 4.723 4.170 -0.000 0.000 0.303 73 I C -1.023 175.209 176.117 0.191 0.000 1.044 73 I CA -1.054 60.363 61.300 0.196 0.000 1.064 73 I CB 2.057 40.075 38.000 0.031 0.000 1.249 73 I HN 0.243 nan 8.210 nan 0.000 0.433 74 L N 4.522 125.881 121.223 0.228 0.000 2.505 74 L HA 0.866 5.206 4.340 -0.000 0.000 0.266 74 L C -1.272 175.793 176.870 0.324 0.000 0.954 74 L CA -0.056 54.801 54.840 0.028 0.000 0.852 74 L CB 1.748 43.473 42.059 -0.556 0.000 1.282 74 L HN 0.720 nan 8.230 nan 0.000 0.403 75 A N 2.808 125.814 122.820 0.309 0.000 2.355 75 A HA 0.950 5.270 4.320 -0.000 0.000 0.324 75 A C -0.825 176.842 177.584 0.138 0.000 1.117 75 A CA 0.009 52.156 52.037 0.185 0.000 0.785 75 A CB 1.587 20.584 19.000 -0.006 0.000 1.254 75 A HN 0.989 nan 8.150 nan 0.000 0.453 76 S N -0.006 115.792 115.700 0.163 0.000 2.571 76 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 76 S C -0.151 174.454 174.600 0.007 0.000 1.128 76 S CA -0.308 57.968 58.200 0.128 0.000 0.970 76 S CB 0.368 63.737 63.200 0.282 0.000 1.039 76 S HN 1.824 nan 8.310 nan 0.000 0.485 77 C N 0.816 120.067 119.300 -0.083 0.000 2.380 77 C HA 1.019 5.479 4.460 -0.000 0.000 0.393 77 C C 0.391 175.207 174.990 -0.290 0.000 1.284 77 C CA -0.293 58.646 59.018 -0.131 0.000 2.033 77 C CB 0.959 28.666 27.740 -0.056 0.000 2.165 77 C HN 1.252 nan 8.230 nan 0.000 0.540 78 S N -2.215 113.341 115.700 -0.240 0.000 2.655 78 S HA 0.371 4.841 4.470 -0.000 0.000 0.266 78 S C -0.632 173.883 174.600 -0.141 0.000 1.149 78 S CA -0.309 57.651 58.200 -0.400 0.000 0.818 78 S CB 0.545 63.327 63.200 -0.697 0.000 1.130 78 S HN 1.171 nan 8.310 nan 0.000 0.476 79 Y N 1.885 121.927 120.300 -0.429 0.000 2.583 79 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 79 Y C 1.611 177.486 175.900 -0.042 0.000 1.157 79 Y CA 1.729 59.785 58.100 -0.072 0.000 1.315 79 Y CB -0.068 38.308 38.460 -0.140 0.000 1.021 79 Y HN 0.724 nan 8.280 nan 0.000 0.536 80 D N -0.252 120.051 120.400 -0.163 0.000 2.336 80 D HA -0.086 4.554 4.640 -0.000 0.000 0.229 80 D C 0.688 176.901 176.300 -0.145 0.000 1.061 80 D CA 0.361 54.264 54.000 -0.162 0.000 0.875 80 D CB -0.304 40.481 40.800 -0.024 0.000 0.904 80 D HN 0.448 nan 8.370 nan 0.000 0.525 81 R N -1.365 119.056 120.500 -0.133 0.000 3.977 81 R HA -0.176 4.164 4.340 -0.000 0.000 0.428 81 R C -0.113 176.135 176.300 -0.088 0.000 1.079 81 R CA 1.367 57.413 56.100 -0.090 0.000 1.269 81 R CB -1.798 28.439 30.300 -0.105 0.000 1.856 81 R HN 0.285 nan 8.270 nan 0.000 0.551 82 K N 0.433 120.792 120.400 -0.068 0.000 2.208 82 K HA 0.680 5.000 4.320 -0.000 0.000 0.247 82 K C -0.712 175.872 176.600 -0.027 0.000 0.953 82 K CA -0.797 55.445 56.287 -0.076 0.000 0.837 82 K CB 2.779 35.233 32.500 -0.078 0.000 1.131 82 K HN -0.174 nan 8.250 nan 0.000 0.431 83 V N 3.472 123.339 119.914 -0.078 0.000 2.656 83 V HA 0.499 4.619 4.120 -0.000 0.000 0.307 83 V C -0.873 175.114 176.094 -0.178 0.000 1.051 83 V CA -0.753 61.498 62.300 -0.081 0.000 0.893 83 V CB 1.720 33.453 31.823 -0.151 0.000 0.999 83 V HN 0.573 nan 8.190 nan 0.000 0.426 84 I N 5.562 126.020 120.570 -0.187 0.000 2.569 84 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 84 I C -0.814 174.920 176.117 -0.638 0.000 1.028 84 I CA -0.598 60.363 61.300 -0.565 0.000 1.082 84 I CB 2.176 39.590 38.000 -0.977 0.000 1.264 84 I HN 0.358 nan 8.210 nan 0.000 0.429 85 I N 4.327 124.475 120.570 -0.702 0.000 2.382 85 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 85 I C -1.457 174.443 176.117 -0.362 0.000 1.002 85 I CA -0.424 60.642 61.300 -0.390 0.000 1.135 85 I CB 1.017 38.865 38.000 -0.253 0.000 1.288 85 I HN 0.459 nan 8.210 nan 0.000 0.448 86 W N 6.069 127.430 121.300 0.101 0.000 2.294 86 W HA 0.643 5.303 4.660 -0.000 0.000 0.314 86 W C 0.418 177.101 176.519 0.274 0.000 1.044 86 W CA -0.678 56.786 57.345 0.198 0.000 1.284 86 W CB 0.454 30.064 29.460 0.249 0.000 1.231 86 W HN 0.425 nan 8.180 nan 0.000 0.419 87 R N 1.699 122.375 120.500 0.294 0.000 2.584 87 R HA 0.488 4.828 4.340 -0.000 0.000 0.253 87 R C -0.578 175.535 176.300 -0.311 0.000 1.251 87 R CA -0.380 55.748 56.100 0.047 0.000 1.129 87 R CB 0.742 31.060 30.300 0.030 0.000 1.239 87 R HN 0.601 nan 8.270 nan 0.000 0.595 88 E N 0.052 119.959 120.200 -0.488 0.000 2.343 88 E HA 0.144 4.494 4.350 -0.000 0.000 0.286 88 E C -1.800 174.558 176.600 -0.403 0.000 0.915 88 E CA -0.315 55.592 56.400 -0.821 0.000 0.784 88 E CB 1.376 30.157 29.700 -1.532 0.000 1.251 88 E HN 0.603 nan 8.360 nan 0.000 0.407 89 E N 4.216 124.240 120.200 -0.293 0.000 2.873 89 E HA 0.273 4.623 4.350 -0.000 0.000 0.232 89 E C -0.581 175.945 176.600 -0.123 0.000 1.123 89 E CA -0.555 55.752 56.400 -0.156 0.000 0.809 89 E CB 0.683 30.331 29.700 -0.087 0.000 1.366 89 E HN 0.546 nan 8.360 nan 0.000 0.400 90 N N 1.408 120.036 118.700 -0.120 0.000 2.869 90 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 90 N C 0.618 176.093 175.510 -0.058 0.000 1.104 90 N CA 1.274 54.282 53.050 -0.070 0.000 0.760 90 N CB -0.889 37.573 38.487 -0.042 0.000 1.108 90 N HN 0.894 nan 8.380 nan 0.000 0.555 91 G N -2.095 106.643 108.800 -0.103 0.000 2.201 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G C 0.178 175.062 174.900 -0.027 0.000 0.994 91 G CA 0.323 45.411 45.100 -0.020 0.000 0.644 91 G HN 0.407 nan 8.290 nan 0.000 0.508 92 T N 1.369 115.859 114.554 -0.106 0.000 3.462 92 T HA 0.276 4.626 4.350 -0.000 0.000 0.257 92 T C 0.060 174.704 174.700 -0.094 0.000 1.015 92 T CA -0.040 62.027 62.100 -0.055 0.000 1.135 92 T CB -0.436 68.401 68.868 -0.052 0.000 1.061 92 T HN 0.327 nan 8.240 nan 0.000 0.772 93 W N 3.431 124.755 121.300 0.040 0.000 1.836 93 W HA 0.243 4.903 4.660 -0.000 0.000 0.449 93 W C 0.743 177.325 176.519 0.105 0.000 0.787 93 W CA -0.731 56.648 57.345 0.056 0.000 1.729 93 W CB -0.085 29.369 29.460 -0.010 0.000 1.802 93 W HN 0.514 nan 8.180 nan 0.000 0.257 94 E N 1.565 121.930 120.200 0.275 0.000 2.232 94 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 94 E C -0.240 176.549 176.600 0.314 0.000 0.973 94 E CA -1.243 55.317 56.400 0.267 0.000 0.849 94 E CB 1.470 31.254 29.700 0.139 0.000 1.198 94 E HN 0.090 nan 8.360 nan 0.000 0.407 95 K N 0.349 120.894 120.400 0.241 0.000 2.227 95 K HA 0.187 4.507 4.320 -0.000 0.000 0.280 95 K C 0.327 176.931 176.600 0.006 0.000 1.041 95 K CA -0.189 56.119 56.287 0.036 0.000 0.905 95 K CB 1.075 33.387 32.500 -0.312 0.000 1.068 95 K HN 0.512 nan 8.250 nan 0.000 0.470 96 S N 2.136 117.855 115.700 0.032 0.000 2.501 96 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 96 S C 0.155 174.837 174.600 0.137 0.000 0.997 96 S CA 0.198 58.457 58.200 0.099 0.000 0.919 96 S CB -0.432 62.861 63.200 0.154 0.000 0.778 96 S HN 0.896 nan 8.310 nan 0.000 0.523 97 H N 0.035 119.024 119.070 -0.135 0.000 3.064 97 H HA 0.665 5.221 4.556 -0.000 0.000 0.352 97 H C -1.554 173.576 175.328 -0.329 0.000 1.260 97 H CA -0.621 55.300 56.048 -0.212 0.000 1.160 97 H CB 1.653 31.189 29.762 -0.376 0.000 1.879 97 H HN 0.231 nan 8.280 nan 0.000 0.544 98 E N 2.075 121.618 120.200 -1.095 0.000 2.393 98 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 98 E C -1.766 174.337 176.600 -0.827 0.000 0.918 98 E CA -0.840 55.091 56.400 -0.782 0.000 0.773 98 E CB 1.810 31.216 29.700 -0.491 0.000 1.275 98 E HN 0.681 nan 8.360 nan 0.000 0.451 99 H N 1.641 120.393 119.070 -0.530 0.000 3.224 99 H HA 0.455 5.011 4.556 -0.000 0.000 0.331 99 H C -1.983 173.215 175.328 -0.218 0.000 1.002 99 H CA -0.111 55.746 56.048 -0.318 0.000 1.473 99 H CB 1.470 31.102 29.762 -0.216 0.000 1.830 99 H HN 0.511 nan 8.280 nan 0.000 0.485 100 A N 3.684 126.153 122.820 -0.584 0.000 3.154 100 A HA 0.337 4.657 4.320 -0.000 0.000 0.310 100 A C 1.370 178.692 177.584 -0.436 0.000 1.093 100 A CA 0.081 51.879 52.037 -0.399 0.000 1.006 100 A CB -0.431 18.424 19.000 -0.240 0.000 1.084 100 A HN 0.760 nan 8.150 nan 0.000 0.549 101 G N -0.745 107.626 108.800 -0.715 0.000 2.920 101 G HA2 0.140 4.100 3.960 -0.000 0.000 0.208 101 G HA3 0.140 4.100 3.960 -0.000 0.000 0.208 101 G C 0.479 175.526 174.900 0.244 0.000 1.159 101 G CA 0.186 45.166 45.100 -0.199 0.000 0.784 101 G HN 0.742 nan 8.290 nan 0.000 0.535 102 H N -0.659 118.361 119.070 -0.083 0.000 2.569 102 H HA 0.210 4.766 4.556 -0.000 0.000 0.357 102 H C -0.000 175.291 175.328 -0.061 0.000 1.153 102 H CA -1.056 54.966 56.048 -0.044 0.000 1.193 102 H CB 2.424 32.173 29.762 -0.022 0.000 1.602 102 H HN -0.026 nan 8.280 nan 0.000 0.523 103 D N 0.746 121.183 120.400 0.061 0.000 2.213 103 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 103 D C 0.281 176.579 176.300 -0.004 0.000 0.961 103 D CA 0.846 54.850 54.000 0.006 0.000 0.853 103 D CB 0.426 41.219 40.800 -0.010 0.000 0.967 103 D HN 0.205 nan 8.370 nan 0.000 0.496 104 S N -0.252 115.462 115.700 0.024 0.000 2.739 104 S HA 0.378 4.848 4.470 -0.000 0.000 0.306 104 S C 0.112 174.734 174.600 0.036 0.000 1.115 104 S CA -0.810 57.399 58.200 0.016 0.000 0.985 104 S CB 1.955 65.182 63.200 0.045 0.000 1.133 104 S HN 0.244 nan 8.310 nan 0.000 0.541 105 S N 0.188 115.918 115.700 0.050 0.000 2.549 105 S HA 0.091 4.561 4.470 -0.000 0.000 0.278 105 S C -0.232 174.474 174.600 0.176 0.000 1.344 105 S CA -0.464 57.831 58.200 0.158 0.000 1.025 105 S CB -0.131 63.408 63.200 0.565 0.000 0.851 105 S HN 0.445 nan 8.310 nan 0.000 0.530 106 V N 3.775 123.810 119.914 0.203 0.000 2.266 106 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 106 V C 1.131 177.340 176.094 0.192 0.000 1.032 106 V CA -0.812 61.561 62.300 0.123 0.000 0.806 106 V CB 0.135 31.956 31.823 -0.004 0.000 1.052 106 V HN 0.951 nan 8.190 nan 0.000 0.449 107 N N 1.835 120.565 118.700 0.051 0.000 2.258 107 N HA -0.104 4.636 4.740 -0.000 0.000 0.187 107 N C 0.797 176.300 175.510 -0.013 0.000 1.012 107 N CA 1.210 54.194 53.050 -0.110 0.000 0.870 107 N CB 0.361 38.709 38.487 -0.232 0.000 0.977 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.765 114.932 115.700 -0.005 0.000 2.567 108 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 108 S C -1.391 173.178 174.600 -0.052 0.000 1.152 108 S CA -0.749 57.454 58.200 0.005 0.000 0.835 108 S CB 1.599 64.799 63.200 0.001 0.000 1.115 108 S HN -0.172 nan 8.310 nan 0.000 0.459 109 V N 1.010 120.896 119.914 -0.046 0.000 3.159 109 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 109 V C -0.543 175.503 176.094 -0.080 0.000 1.190 109 V CA -0.612 61.608 62.300 -0.134 0.000 1.037 109 V CB 1.731 33.432 31.823 -0.204 0.000 1.060 109 V HN 1.173 nan 8.190 nan 0.000 0.437 110 C N 1.055 120.271 119.300 -0.139 0.000 3.289 110 C HA 0.623 5.083 4.460 -0.000 0.000 0.354 110 C C -2.228 172.728 174.990 -0.056 0.000 1.201 110 C CA -0.832 58.211 59.018 0.041 0.000 1.199 110 C CB 1.110 29.018 27.740 0.281 0.000 1.511 110 C HN 0.924 nan 8.230 nan 0.000 0.506 111 W N 2.872 124.178 121.300 0.009 0.000 2.570 111 W HA 0.643 5.303 4.660 -0.000 0.000 0.337 111 W C 0.370 176.352 176.519 -0.896 0.000 1.067 111 W CA -0.212 56.964 57.345 -0.283 0.000 1.229 111 W CB 1.382 30.723 29.460 -0.198 0.000 1.355 111 W HN 1.016 nan 8.180 nan 0.000 0.555 112 A N 3.777 125.912 122.820 -1.141 0.000 2.371 112 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 112 A C -2.315 174.725 177.584 -0.907 0.000 1.089 112 A CA -1.339 49.506 52.037 -1.986 0.000 0.794 112 A CB -0.384 17.456 19.000 -1.933 0.000 1.029 112 A HN 0.409 nan 8.150 nan 0.000 0.488 113 P HA -0.112 nan 4.420 nan 0.000 0.259 113 P C 0.853 177.799 177.300 -0.589 0.000 1.163 113 P CA 0.632 63.367 63.100 -0.608 0.000 0.760 113 P CB 0.212 31.437 31.700 -0.792 0.000 0.762 114 H N 2.867 121.693 119.070 -0.406 0.000 2.523 114 H HA -0.232 4.324 4.556 -0.000 0.000 0.296 114 H C 0.536 175.713 175.328 -0.253 0.000 1.106 114 H CA 1.822 57.654 56.048 -0.359 0.000 1.230 114 H CB -0.523 28.924 29.762 -0.525 0.000 1.359 114 H HN 0.400 nan 8.280 nan 0.000 0.552 115 D N 0.823 120.732 120.400 -0.818 0.000 2.162 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 115 D C 2.170 178.384 176.300 -0.142 0.000 0.967 115 D CA 0.747 54.429 54.000 -0.529 0.000 0.840 115 D CB -0.584 39.824 40.800 -0.654 0.000 0.972 115 D HN 0.585 nan 8.370 nan 0.000 0.482 116 Y N 1.025 121.144 120.300 -0.301 0.000 2.315 116 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 116 Y C 1.904 177.810 175.900 0.011 0.000 1.154 116 Y CA 0.241 58.283 58.100 -0.097 0.000 1.229 116 Y CB 0.235 38.653 38.460 -0.071 0.000 0.980 116 Y HN 0.065 nan 8.280 nan 0.000 0.540 117 G N 0.153 109.042 108.800 0.148 0.000 2.217 117 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.173 117 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.173 117 G C -1.686 173.334 174.900 0.201 0.000 1.324 117 G CA -0.476 44.763 45.100 0.232 0.000 1.225 117 G HN -0.012 nan 8.290 nan 0.000 0.494 118 L N 1.477 122.838 121.223 0.229 0.000 2.581 118 L HA 0.727 5.067 4.340 -0.000 0.000 0.241 118 L C -0.420 176.630 176.870 0.300 0.000 1.265 118 L CA -0.487 54.367 54.840 0.023 0.000 0.954 118 L CB 0.103 42.194 42.059 0.054 0.000 1.269 118 L HN 0.439 nan 8.230 nan 0.000 0.475 119 I N 2.233 122.944 120.570 0.234 0.000 2.392 119 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 119 I C -0.812 175.429 176.117 0.207 0.000 0.985 119 I CA -0.792 60.667 61.300 0.265 0.000 1.221 119 I CB 1.892 40.022 38.000 0.216 0.000 1.366 119 I HN 0.285 nan 8.210 nan 0.000 0.467 120 L N 6.145 127.422 121.223 0.090 0.000 2.362 120 L HA 0.769 5.109 4.340 -0.000 0.000 0.275 120 L C -0.447 176.308 176.870 -0.192 0.000 0.998 120 L CA -0.175 54.487 54.840 -0.297 0.000 0.820 120 L CB 1.555 43.137 42.059 -0.796 0.000 1.270 120 L HN 0.681 nan 8.230 nan 0.000 0.415 121 A N 4.253 126.996 122.820 -0.129 0.000 2.304 121 A HA 0.738 5.058 4.320 -0.000 0.000 0.323 121 A C -0.991 176.405 177.584 -0.313 0.000 1.195 121 A CA -0.428 51.439 52.037 -0.284 0.000 0.826 121 A CB 0.627 19.340 19.000 -0.478 0.000 1.184 121 A HN 0.770 nan 8.150 nan 0.000 0.496 122 C N 1.713 120.822 119.300 -0.319 0.000 2.431 122 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 122 C C 0.713 175.608 174.990 -0.158 0.000 1.202 122 C CA -0.774 58.093 59.018 -0.251 0.000 1.398 122 C CB 1.051 28.607 27.740 -0.306 0.000 2.047 122 C HN 1.079 nan 8.230 nan 0.000 0.465 123 G N 2.141 110.871 108.800 -0.116 0.000 2.370 123 G HA2 0.565 4.525 3.960 -0.000 0.000 0.317 123 G HA3 0.565 4.525 3.960 -0.000 0.000 0.317 123 G C -0.022 174.890 174.900 0.020 0.000 1.162 123 G CA 0.026 45.098 45.100 -0.046 0.000 0.922 123 G HN 0.937 nan 8.290 nan 0.000 0.454 124 S N 0.888 116.683 115.700 0.157 0.000 2.666 124 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 124 S C 1.387 176.008 174.600 0.037 0.000 1.149 124 S CA 0.326 58.634 58.200 0.179 0.000 1.020 124 S CB 1.598 65.061 63.200 0.438 0.000 1.127 124 S HN 0.586 nan 8.310 nan 0.000 0.537 125 S N -0.517 115.207 115.700 0.040 0.000 2.524 125 S HA 0.093 4.563 4.470 -0.000 0.000 0.215 125 S C 0.784 175.376 174.600 -0.014 0.000 0.986 125 S CA 0.534 58.725 58.200 -0.016 0.000 0.911 125 S CB -0.788 62.438 63.200 0.043 0.000 0.805 125 S HN 0.803 nan 8.310 nan 0.000 0.501 126 D N 0.243 120.644 120.400 0.002 0.000 2.355 126 D HA 0.248 4.888 4.640 -0.000 0.000 0.218 126 D C 1.271 177.548 176.300 -0.038 0.000 1.004 126 D CA 0.814 54.804 54.000 -0.017 0.000 0.880 126 D CB -0.517 40.267 40.800 -0.026 0.000 0.911 126 D HN 0.388 nan 8.370 nan 0.000 0.528 127 G N -1.053 107.721 108.800 -0.043 0.000 2.140 127 G HA2 0.049 4.009 3.960 -0.000 0.000 0.211 127 G HA3 0.049 4.009 3.960 -0.000 0.000 0.211 127 G C 0.251 175.120 174.900 -0.052 0.000 1.013 127 G CA -0.048 45.038 45.100 -0.024 0.000 0.705 127 G HN 0.794 nan 8.290 nan 0.000 0.508 128 A N -0.740 122.007 122.820 -0.122 0.000 2.468 128 A HA 0.989 5.309 4.320 -0.000 0.000 0.270 128 A C -0.246 177.238 177.584 -0.166 0.000 1.217 128 A CA -0.746 51.157 52.037 -0.224 0.000 0.908 128 A CB 1.284 19.991 19.000 -0.488 0.000 1.423 128 A HN 0.947 nan 8.150 nan 0.000 0.459 129 I N 1.032 121.498 120.570 -0.174 0.000 2.654 129 I HA 0.172 4.342 4.170 -0.000 0.000 0.282 129 I C -0.215 175.892 176.117 -0.016 0.000 1.258 129 I CA -0.151 61.105 61.300 -0.073 0.000 1.088 129 I CB 2.036 39.849 38.000 -0.312 0.000 1.316 129 I HN 0.752 nan 8.210 nan 0.000 0.448 130 S N 6.740 122.546 115.700 0.176 0.000 2.646 130 S HA 0.840 5.310 4.470 -0.000 0.000 0.276 130 S C -0.619 173.866 174.600 -0.191 0.000 1.222 130 S CA -0.696 57.550 58.200 0.078 0.000 1.014 130 S CB 2.209 65.526 63.200 0.195 0.000 0.991 130 S HN 0.513 nan 8.310 nan 0.000 0.533 131 L N 1.730 122.845 121.223 -0.180 0.000 2.529 131 L HA 0.360 4.700 4.340 -0.000 0.000 0.260 131 L C -1.014 175.830 176.870 -0.044 0.000 0.997 131 L CA -0.340 54.374 54.840 -0.210 0.000 0.885 131 L CB 1.168 42.987 42.059 -0.399 0.000 1.185 131 L HN 0.600 nan 8.230 nan 0.000 0.442 132 L N 2.667 123.863 121.223 -0.045 0.000 2.385 132 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 132 L C 0.288 177.409 176.870 0.418 0.000 1.106 132 L CA 0.091 55.032 54.840 0.169 0.000 0.856 132 L CB 0.541 42.636 42.059 0.060 0.000 1.186 132 L HN 0.488 nan 8.230 nan 0.000 0.453 133 T N 1.590 116.370 114.554 0.377 0.000 2.943 133 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 133 T C -0.747 173.997 174.700 0.073 0.000 1.015 133 T CA -0.300 61.967 62.100 0.277 0.000 1.042 133 T CB 1.643 70.636 68.868 0.207 0.000 1.055 133 T HN 0.279 nan 8.240 nan 0.000 0.500 134 Y N 0.933 120.997 120.300 -0.394 0.000 2.420 134 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 134 Y C 0.266 175.852 175.900 -0.524 0.000 1.094 134 Y CA -0.526 56.948 58.100 -1.044 0.000 1.126 134 Y CB 1.158 38.960 38.460 -1.096 0.000 1.217 134 Y HN 0.662 nan 8.280 nan 0.000 0.462 135 T N 2.527 116.376 114.554 -1.175 0.000 2.768 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.268 135 T C 1.130 175.219 174.700 -1.017 0.000 0.969 135 T CA -0.159 61.467 62.100 -0.791 0.000 1.008 135 T CB 0.827 69.411 68.868 -0.473 0.000 1.371 135 T HN 0.836 nan 8.240 nan 0.000 0.587 136 G N 0.269 108.743 108.800 -0.543 0.000 2.514 136 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 136 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 136 G C 0.738 175.405 174.900 -0.389 0.000 1.198 136 G CA 1.092 45.953 45.100 -0.397 0.000 0.780 136 G HN 0.513 nan 8.290 nan 0.000 0.565 137 E N -0.728 119.288 120.200 -0.306 0.000 3.078 137 E HA 0.341 4.691 4.350 -0.000 0.000 0.233 137 E C 1.334 177.917 176.600 -0.028 0.000 0.746 137 E CA -0.145 56.185 56.400 -0.118 0.000 1.490 137 E CB -0.366 29.307 29.700 -0.044 0.000 1.807 137 E HN 0.070 nan 8.360 nan 0.000 0.463 138 G N 1.122 109.988 108.800 0.110 0.000 3.397 138 G HA2 0.024 3.984 3.960 -0.000 0.000 0.248 138 G HA3 0.024 3.984 3.960 -0.000 0.000 0.248 138 G C -0.140 174.894 174.900 0.222 0.000 1.284 138 G CA 0.175 45.431 45.100 0.259 0.000 1.570 138 G HN 0.078 nan 8.290 nan 0.000 0.587 139 Q N -0.572 119.232 119.800 0.007 0.000 2.342 139 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 139 Q C -1.582 174.282 176.000 -0.227 0.000 1.038 139 Q CA -0.798 54.989 55.803 -0.026 0.000 0.832 139 Q CB 2.156 30.836 28.738 -0.097 0.000 1.323 139 Q HN 0.370 nan 8.270 nan 0.000 0.448 140 W N 1.200 122.424 121.300 -0.127 0.000 2.802 140 W HA 0.320 4.980 4.660 -0.000 0.000 0.331 140 W C -0.489 176.020 176.519 -0.017 0.000 1.021 140 W CA -0.463 56.819 57.345 -0.105 0.000 1.259 140 W CB 1.416 30.678 29.460 -0.330 0.000 1.323 140 W HN 0.516 nan 8.180 nan 0.000 0.432 141 E N 1.137 121.440 120.200 0.172 0.000 2.349 141 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 141 E C -0.575 176.138 176.600 0.189 0.000 1.064 141 E CA -0.495 55.999 56.400 0.157 0.000 0.886 141 E CB 1.566 31.331 29.700 0.109 0.000 1.036 141 E HN 0.152 nan 8.360 nan 0.000 0.413 142 V N 2.939 122.956 119.914 0.173 0.000 2.383 142 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 142 V C -0.599 175.588 176.094 0.154 0.000 0.987 142 V CA -0.778 61.608 62.300 0.143 0.000 0.853 142 V CB 0.244 32.164 31.823 0.161 0.000 1.095 142 V HN 0.563 nan 8.190 nan 0.000 0.461 143 K N 3.005 123.517 120.400 0.187 0.000 2.395 143 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 143 K C 0.138 176.835 176.600 0.162 0.000 1.068 143 K CA 0.287 56.711 56.287 0.228 0.000 1.039 143 K CB 0.738 33.477 32.500 0.398 0.000 0.924 143 K HN 0.526 nan 8.250 nan 0.000 0.468 144 K N 3.666 124.150 120.400 0.141 0.000 2.118 144 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 144 K C -0.749 175.896 176.600 0.076 0.000 0.961 144 K CA -0.633 55.707 56.287 0.088 0.000 0.876 144 K CB 0.894 33.447 32.500 0.089 0.000 1.077 144 K HN 0.464 nan 8.250 nan 0.000 0.440 145 I N 4.096 124.670 120.570 0.006 0.000 2.464 145 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 145 I C -0.344 175.751 176.117 -0.036 0.000 1.040 145 I CA -0.743 60.568 61.300 0.018 0.000 1.153 145 I CB 1.233 39.203 38.000 -0.050 0.000 1.274 145 I HN 0.593 nan 8.210 nan 0.000 0.469 146 N N 4.621 123.319 118.700 -0.002 0.000 2.503 146 N HA 0.106 4.846 4.740 -0.000 0.000 0.267 146 N C 0.113 175.627 175.510 0.005 0.000 1.214 146 N CA -0.069 52.964 53.050 -0.029 0.000 0.959 146 N CB 0.636 39.114 38.487 -0.016 0.000 1.142 146 N HN 0.470 nan 8.380 nan 0.000 0.455 147 N N -0.025 118.667 118.700 -0.013 0.000 2.707 147 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 147 N C 0.528 176.063 175.510 0.041 0.000 0.998 147 N CA 0.707 53.764 53.050 0.011 0.000 0.751 147 N CB -0.886 37.612 38.487 0.017 0.000 0.920 147 N HN 0.652 nan 8.380 nan 0.000 0.539 148 A N -0.678 122.162 122.820 0.032 0.000 1.929 148 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 148 A C 0.736 178.253 177.584 -0.111 0.000 1.176 148 A CA 1.195 53.276 52.037 0.073 0.000 0.628 148 A CB 0.097 19.020 19.000 -0.129 0.000 0.816 148 A HN 0.530 nan 8.150 nan 0.000 0.444 149 H N -2.563 116.537 119.070 0.051 0.000 2.797 149 H HA 0.283 4.839 4.556 -0.000 0.000 0.372 149 H C 0.708 176.022 175.328 -0.024 0.000 1.168 149 H CA 0.101 56.154 56.048 0.008 0.000 1.163 149 H CB 1.586 31.315 29.762 -0.055 0.000 1.778 149 H HN 0.137 nan 8.280 nan 0.000 0.551 150 T N 1.710 116.323 114.554 0.099 0.000 2.701 150 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 150 T C 1.800 176.509 174.700 0.015 0.000 1.040 150 T CA 1.244 63.371 62.100 0.044 0.000 1.147 150 T CB 0.062 68.956 68.868 0.044 0.000 0.865 150 T HN 0.459 nan 8.240 nan 0.000 0.426 151 I N 0.225 120.778 120.570 -0.029 0.000 4.018 151 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 151 I C 1.118 177.152 176.117 -0.138 0.000 1.327 151 I CA -0.255 61.011 61.300 -0.058 0.000 1.100 151 I CB 0.383 38.366 38.000 -0.030 0.000 1.025 151 I HN 0.379 nan 8.210 nan 0.000 0.396 152 G N 0.373 109.082 108.800 -0.151 0.000 2.359 152 G HA2 0.080 4.040 3.960 -0.000 0.000 0.303 152 G HA3 0.080 4.040 3.960 -0.000 0.000 0.303 152 G C -1.775 172.975 174.900 -0.250 0.000 1.293 152 G CA -0.442 44.551 45.100 -0.179 0.000 0.964 152 G HN 0.044 nan 8.290 nan 0.000 0.531 153 C N 0.335 119.490 119.300 -0.242 0.000 2.626 153 C HA 0.869 5.329 4.460 -0.000 0.000 0.310 153 C C 0.761 175.566 174.990 -0.308 0.000 1.191 153 C CA -0.274 58.555 59.018 -0.314 0.000 1.517 153 C CB 1.160 28.821 27.740 -0.132 0.000 2.102 153 C HN 0.767 nan 8.230 nan 0.000 0.479 154 N N 2.236 120.727 118.700 -0.348 0.000 2.503 154 N HA 0.236 4.976 4.740 -0.000 0.000 0.210 154 N C 0.124 175.521 175.510 -0.189 0.000 1.077 154 N CA 0.485 53.370 53.050 -0.274 0.000 0.855 154 N CB 0.536 38.845 38.487 -0.297 0.000 1.323 154 N HN 0.845 nan 8.380 nan 0.000 0.452 155 A N 0.869 123.576 122.820 -0.188 0.000 2.355 155 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 155 A C -0.848 176.695 177.584 -0.069 0.000 1.117 155 A CA -0.438 51.538 52.037 -0.102 0.000 0.785 155 A CB 1.723 20.665 19.000 -0.096 0.000 1.254 155 A HN -0.100 nan 8.150 nan 0.000 0.453 156 V N 1.168 121.071 119.914 -0.019 0.000 2.577 156 V HA 0.569 4.689 4.120 -0.000 0.000 0.294 156 V C -0.338 175.791 176.094 0.058 0.000 1.052 156 V CA -0.327 61.959 62.300 -0.024 0.000 0.891 156 V CB 1.561 33.308 31.823 -0.128 0.000 1.017 156 V HN 0.984 nan 8.190 nan 0.000 0.436 157 S N 3.751 119.535 115.700 0.139 0.000 2.536 157 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 157 S C -1.537 173.256 174.600 0.323 0.000 1.101 157 S CA -0.434 57.938 58.200 0.287 0.000 0.950 157 S CB 1.149 64.567 63.200 0.364 0.000 1.056 157 S HN 0.521 nan 8.310 nan 0.000 0.481 158 W N 2.782 124.247 121.300 0.275 0.000 2.376 158 W HA 0.638 5.298 4.660 -0.000 0.000 0.322 158 W C 0.484 176.965 176.519 -0.064 0.000 1.160 158 W CA -0.403 57.064 57.345 0.202 0.000 1.218 158 W CB 0.953 30.478 29.460 0.109 0.000 1.205 158 W HN 0.808 nan 8.180 nan 0.000 0.559 159 A N 6.286 129.004 122.820 -0.169 0.000 2.401 159 A HA 0.393 4.713 4.320 -0.000 0.000 0.259 159 A C -1.994 175.337 177.584 -0.422 0.000 1.103 159 A CA -1.384 49.922 52.037 -1.217 0.000 0.789 159 A CB -0.500 17.937 19.000 -0.940 0.000 1.035 159 A HN 0.425 nan 8.150 nan 0.000 0.491 160 P HA 0.081 nan 4.420 nan 0.000 0.264 160 P C -0.097 177.158 177.300 -0.075 0.000 1.183 160 P CA 0.382 63.386 63.100 -0.161 0.000 0.763 160 P CB 0.474 32.113 31.700 -0.101 0.000 0.807 161 A N 3.933 126.694 122.820 -0.098 0.000 2.476 161 A HA 0.285 4.605 4.320 -0.000 0.000 0.275 161 A C 0.188 177.809 177.584 0.062 0.000 1.133 161 A CA -0.097 51.886 52.037 -0.090 0.000 0.797 161 A CB -0.523 18.238 19.000 -0.399 0.000 1.081 161 A HN 0.397 nan 8.150 nan 0.000 0.510 162 V N 4.842 124.886 119.914 0.217 0.000 2.409 162 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 162 V C 0.206 176.531 176.094 0.386 0.000 1.020 162 V CA -0.635 61.806 62.300 0.235 0.000 0.848 162 V CB 1.599 33.527 31.823 0.174 0.000 0.990 162 V HN 0.624 nan 8.190 nan 0.000 0.430 163 V N 7.973 128.072 119.914 0.310 0.000 2.555 163 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 163 V C -0.915 175.229 176.094 0.082 0.000 1.044 163 V CA -0.828 61.608 62.300 0.228 0.000 1.026 163 V CB 0.936 32.864 31.823 0.174 0.000 0.981 163 V HN 0.865 nan 8.190 nan 0.000 0.480 172 S N -1.652 114.040 115.700 -0.013 0.000 2.688 172 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 172 S C -0.336 174.256 174.600 -0.014 0.000 1.060 172 S CA -0.334 57.858 58.200 -0.014 0.000 0.844 172 S CB 0.679 63.868 63.200 -0.018 0.000 1.095 172 S HN 0.422 nan 8.310 nan 0.000 0.466 173 G N 1.125 109.917 108.800 -0.013 0.000 2.977 173 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 173 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 173 G C -0.257 174.634 174.900 -0.014 0.000 0.885 173 G CA -0.213 44.880 45.100 -0.011 0.000 1.649 173 G HN 0.916 nan 8.290 nan 0.000 0.514 174 Q N 0.421 120.210 119.800 -0.018 0.000 2.377 174 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 174 Q C -1.098 174.887 176.000 -0.026 0.000 1.049 174 Q CA -1.189 54.599 55.803 -0.024 0.000 0.825 174 Q CB 1.842 30.557 28.738 -0.037 0.000 1.401 174 Q HN 0.308 nan 8.270 nan 0.000 0.404 175 K N 2.147 122.536 120.400 -0.019 0.000 2.262 175 K HA 0.448 4.768 4.320 -0.000 0.000 0.282 175 K C -2.171 174.378 176.600 -0.084 0.000 1.066 175 K CA -1.533 54.751 56.287 -0.006 0.000 0.901 175 K CB 0.653 33.184 32.500 0.052 0.000 1.089 175 K HN 0.464 nan 8.250 nan 0.000 0.476 176 P HA -0.155 nan 4.420 nan 0.000 0.268 176 P C -0.903 176.067 177.300 -0.551 0.000 1.189 176 P CA -0.016 62.849 63.100 -0.391 0.000 0.771 176 P CB 0.405 31.809 31.700 -0.492 0.000 0.822 177 N N 1.511 119.977 118.700 -0.389 0.000 2.439 177 N HA 0.175 4.915 4.740 -0.000 0.000 0.249 177 N C -0.201 175.122 175.510 -0.312 0.000 1.003 177 N CA -0.139 52.755 53.050 -0.260 0.000 0.942 177 N CB 0.115 38.521 38.487 -0.135 0.000 1.115 177 N HN 0.340 nan 8.380 nan 0.000 0.505 178 Y N 0.908 121.169 120.300 -0.064 0.000 2.298 178 Y HA 0.223 4.773 4.550 -0.000 0.000 0.329 178 Y C 2.084 177.927 175.900 -0.094 0.000 1.293 178 Y CA -0.580 57.485 58.100 -0.057 0.000 1.388 178 Y CB 0.906 39.342 38.460 -0.041 0.000 1.309 178 Y HN 0.397 nan 8.280 nan 0.000 0.544 179 I N 0.331 120.985 120.570 0.141 0.000 2.916 179 I HA -0.186 3.984 4.170 -0.000 0.000 0.267 179 I C 0.551 176.721 176.117 0.088 0.000 1.263 179 I CA 0.657 62.013 61.300 0.094 0.000 1.471 179 I CB -0.566 37.515 38.000 0.134 0.000 1.089 179 I HN 0.588 nan 8.210 nan 0.000 0.468 180 K N 2.724 123.141 120.400 0.028 0.000 3.834 180 K HA -0.210 4.110 4.320 -0.000 0.000 0.276 180 K C -0.192 176.648 176.600 0.399 0.000 0.850 180 K CA 0.616 56.928 56.287 0.042 0.000 0.704 180 K CB -0.922 31.518 32.500 -0.099 0.000 1.644 180 K HN 0.490 nan 8.250 nan 0.000 0.440 181 R N 0.711 121.451 120.500 0.401 0.000 2.674 181 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 181 R C -0.138 176.380 176.300 0.364 0.000 1.016 181 R CA -0.814 55.493 56.100 0.344 0.000 1.062 181 R CB 0.762 31.226 30.300 0.274 0.000 1.142 181 R HN 0.272 nan 8.270 nan 0.000 0.517 182 F N -1.768 118.273 119.950 0.151 0.000 2.670 182 F HA 0.595 5.122 4.527 -0.000 0.000 0.332 182 F C -1.015 174.883 175.800 0.164 0.000 1.179 182 F CA -1.156 56.807 58.000 -0.062 0.000 1.076 182 F CB 0.350 38.816 39.000 -0.889 0.000 1.322 182 F HN 0.658 nan 8.300 nan 0.000 0.515 183 A N 2.526 125.621 122.820 0.459 0.000 2.256 183 A HA 0.856 5.176 4.320 -0.000 0.000 0.276 183 A C 0.294 178.018 177.584 0.232 0.000 1.259 183 A CA 0.120 52.292 52.037 0.224 0.000 0.813 183 A CB 0.062 19.043 19.000 -0.031 0.000 1.200 183 A HN 2.277 nan 8.150 nan 0.000 0.506 184 S N -1.649 114.141 115.700 0.149 0.000 2.574 184 S HA 0.475 4.945 4.470 -0.000 0.000 0.331 184 S C -0.390 174.288 174.600 0.130 0.000 0.901 184 S CA -0.069 58.216 58.200 0.143 0.000 0.834 184 S CB -0.155 63.142 63.200 0.161 0.000 1.102 184 S HN 2.035 nan 8.310 nan 0.000 0.473 185 G N 1.421 110.164 108.800 -0.094 0.000 2.522 185 G HA2 0.883 4.843 3.960 -0.000 0.000 0.304 185 G HA3 0.883 4.843 3.960 -0.000 0.000 0.304 185 G C 0.385 174.896 174.900 -0.648 0.000 1.210 185 G CA -0.334 44.614 45.100 -0.254 0.000 0.960 185 G HN 1.602 nan 8.290 nan 0.000 0.497 186 G N -2.486 105.882 108.800 -0.721 0.000 2.634 186 G HA2 0.331 4.290 3.960 -0.000 0.000 0.309 186 G HA3 0.331 4.290 3.960 -0.000 0.000 0.309 186 G C 0.304 174.845 174.900 -0.599 0.000 1.299 186 G CA 0.331 44.927 45.100 -0.839 0.000 0.798 186 G HN 0.797 nan 8.290 nan 0.000 0.490 187 C N 0.919 119.792 119.300 -0.711 0.000 2.522 187 C HA 0.144 4.604 4.460 -0.000 0.000 0.271 187 C C 1.924 176.695 174.990 -0.365 0.000 1.425 187 C CA 0.743 59.156 59.018 -1.009 0.000 1.751 187 C CB -0.984 25.968 27.740 -1.314 0.000 1.775 187 C HN 0.742 nan 8.230 nan 0.000 0.557 188 D N -0.047 120.263 120.400 -0.149 0.000 2.350 188 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 188 D C 0.420 176.764 176.300 0.073 0.000 1.031 188 D CA 0.408 54.422 54.000 0.023 0.000 0.861 188 D CB -0.328 40.521 40.800 0.082 0.000 0.926 188 D HN 0.381 nan 8.370 nan 0.000 0.520 189 N N -0.627 118.101 118.700 0.048 0.000 2.976 189 N HA -0.137 4.603 4.740 -0.000 0.000 0.206 189 N C -0.336 175.254 175.510 0.133 0.000 0.910 189 N CA 0.399 53.520 53.050 0.117 0.000 1.030 189 N CB -1.402 37.185 38.487 0.167 0.000 1.019 189 N HN 0.328 nan 8.380 nan 0.000 0.577 190 L N 1.766 123.055 121.223 0.109 0.000 2.312 190 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 190 L C 0.664 177.596 176.870 0.103 0.000 1.070 190 L CA -0.404 54.497 54.840 0.101 0.000 0.805 190 L CB 0.938 43.056 42.059 0.100 0.000 1.174 190 L HN 0.003 nan 8.230 nan 0.000 0.434 191 I N 3.522 124.060 120.570 -0.053 0.000 2.377 191 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 191 I C -0.047 175.983 176.117 -0.145 0.000 1.091 191 I CA -0.455 60.766 61.300 -0.132 0.000 1.207 191 I CB 0.196 37.929 38.000 -0.446 0.000 1.429 191 I HN 0.521 nan 8.210 nan 0.000 0.491 192 K N 5.729 126.178 120.400 0.083 0.000 2.322 192 K HA 0.408 4.728 4.320 -0.000 0.000 0.283 192 K C -0.328 176.244 176.600 -0.047 0.000 1.042 192 K CA -0.493 55.751 56.287 -0.072 0.000 0.958 192 K CB 1.340 33.786 32.500 -0.090 0.000 0.984 192 K HN 0.417 nan 8.250 nan 0.000 0.473 193 L N 2.298 123.306 121.223 -0.358 0.000 2.439 193 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 193 L C -0.306 176.217 176.870 -0.577 0.000 1.129 193 L CA -0.250 54.444 54.840 -0.244 0.000 0.803 193 L CB 0.224 42.143 42.059 -0.233 0.000 1.161 193 L HN 0.651 nan 8.230 nan 0.000 0.462 194 W N 0.381 121.418 121.300 -0.438 0.000 3.047 194 W HA 0.654 5.314 4.660 -0.000 0.000 0.341 194 W C -0.459 175.957 176.519 -0.172 0.000 1.225 194 W CA -0.614 56.458 57.345 -0.456 0.000 1.150 194 W CB 1.246 30.076 29.460 -1.049 0.000 1.470 194 W HN 0.234 nan 8.180 nan 0.000 0.578 195 K N 0.991 121.561 120.400 0.284 0.000 2.557 195 K HA 0.202 4.522 4.320 -0.000 0.000 0.261 195 K C -1.420 175.160 176.600 -0.033 0.000 0.932 195 K CA -0.627 55.776 56.287 0.193 0.000 0.829 195 K CB 2.194 34.730 32.500 0.061 0.000 1.358 195 K HN 0.598 nan 8.250 nan 0.000 0.430 196 E N 3.097 123.112 120.200 -0.308 0.000 2.003 196 E HA 0.015 4.365 4.350 -0.000 0.000 0.279 196 E C -0.841 175.511 176.600 -0.414 0.000 1.132 196 E CA -0.270 55.617 56.400 -0.855 0.000 0.888 196 E CB 0.718 29.918 29.700 -0.832 0.000 1.056 196 E HN 0.388 nan 8.360 nan 0.000 0.399 197 E N 3.302 123.308 120.200 -0.323 0.000 2.452 197 E HA -0.117 4.233 4.350 -0.000 0.000 0.261 197 E C 0.694 177.192 176.600 -0.170 0.000 0.987 197 E CA 0.272 56.569 56.400 -0.172 0.000 0.926 197 E CB 0.594 30.230 29.700 -0.107 0.000 0.934 197 E HN 0.436 nan 8.360 nan 0.000 0.452 198 E N 3.199 123.331 120.200 -0.114 0.000 2.253 198 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 198 E C 1.054 177.601 176.600 -0.088 0.000 1.014 198 E CA 1.722 58.064 56.400 -0.096 0.000 0.823 198 E CB -0.145 29.516 29.700 -0.066 0.000 0.736 198 E HN 0.681 nan 8.360 nan 0.000 0.478 199 D N -1.319 119.033 120.400 -0.080 0.000 2.162 199 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 199 D C 1.561 177.822 176.300 -0.066 0.000 0.967 199 D CA 1.526 55.491 54.000 -0.058 0.000 0.840 199 D CB -0.212 40.566 40.800 -0.037 0.000 0.972 199 D HN 0.264 nan 8.370 nan 0.000 0.482 200 G N -0.856 107.880 108.800 -0.107 0.000 3.468 200 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 200 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 200 G C -0.082 174.737 174.900 -0.135 0.000 0.968 200 G CA 0.098 45.131 45.100 -0.112 0.000 0.851 200 G HN 0.547 nan 8.290 nan 0.000 0.524 201 Q N 0.245 119.995 119.800 -0.084 0.000 2.297 201 Q HA 0.480 4.820 4.340 -0.000 0.000 0.269 201 Q C -0.861 175.138 176.000 -0.002 0.000 1.051 201 Q CA -1.132 54.694 55.803 0.040 0.000 0.869 201 Q CB 1.814 30.644 28.738 0.154 0.000 1.346 201 Q HN 0.259 nan 8.270 nan 0.000 0.457 202 W N 1.383 122.787 121.300 0.174 0.000 2.303 202 W HA 0.417 5.077 4.660 -0.000 0.000 0.334 202 W C 0.027 176.676 176.519 0.218 0.000 1.197 202 W CA -0.286 57.196 57.345 0.228 0.000 1.262 202 W CB 1.554 31.227 29.460 0.355 0.000 1.153 202 W HN 0.548 nan 8.180 nan 0.000 0.596 203 K N 0.820 121.421 120.400 0.334 0.000 2.477 203 K HA 0.138 4.458 4.320 -0.000 0.000 0.255 203 K C -0.540 175.961 176.600 -0.165 0.000 0.952 203 K CA -0.882 55.471 56.287 0.111 0.000 0.826 203 K CB 2.515 35.022 32.500 0.012 0.000 1.331 203 K HN 0.435 nan 8.250 nan 0.000 0.437 204 E N 2.157 122.024 120.200 -0.555 0.000 1.865 204 E HA -0.007 4.343 4.350 -0.000 0.000 0.269 204 E C 0.371 176.628 176.600 -0.572 0.000 1.177 204 E CA 0.045 55.802 56.400 -1.071 0.000 0.932 204 E CB 0.715 29.611 29.700 -1.340 0.000 1.066 204 E HN 0.648 nan 8.360 nan 0.000 0.405 205 E N 3.334 123.281 120.200 -0.421 0.000 2.147 205 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 205 E C 0.308 176.794 176.600 -0.190 0.000 1.005 205 E CA 1.407 57.681 56.400 -0.211 0.000 0.810 205 E CB 0.289 29.929 29.700 -0.099 0.000 0.736 205 E HN 0.707 nan 8.360 nan 0.000 0.460 206 Q N -1.253 118.378 119.800 -0.283 0.000 2.647 206 Q HA 0.264 4.604 4.340 -0.000 0.000 0.283 206 Q C -1.813 174.031 176.000 -0.261 0.000 0.943 206 Q CA -0.857 54.829 55.803 -0.194 0.000 0.813 206 Q CB 1.379 30.092 28.738 -0.042 0.000 1.477 206 Q HN -0.117 nan 8.270 nan 0.000 0.393 207 K N 1.431 121.729 120.400 -0.171 0.000 2.221 207 K HA 0.668 4.988 4.320 -0.000 0.000 0.243 207 K C -1.030 175.501 176.600 -0.115 0.000 0.968 207 K CA -0.714 55.478 56.287 -0.157 0.000 0.846 207 K CB 1.396 33.835 32.500 -0.102 0.000 1.141 207 K HN 0.456 nan 8.250 nan 0.000 0.434 208 L N 2.701 123.833 121.223 -0.151 0.000 2.485 208 L HA 0.228 4.568 4.340 -0.000 0.000 0.260 208 L C -0.701 176.181 176.870 0.020 0.000 0.998 208 L CA -0.481 54.273 54.840 -0.143 0.000 0.883 208 L CB 1.515 43.058 42.059 -0.859 0.000 1.196 208 L HN 0.720 nan 8.230 nan 0.000 0.443 209 E N 1.851 122.154 120.200 0.171 0.000 2.103 209 E HA 0.577 4.927 4.350 -0.000 0.000 0.254 209 E C 0.211 176.925 176.600 0.190 0.000 0.940 209 E CA -0.467 56.033 56.400 0.166 0.000 0.771 209 E CB 1.700 31.458 29.700 0.097 0.000 1.153 209 E HN 0.568 nan 8.360 nan 0.000 0.428 210 A N 3.436 126.400 122.820 0.241 0.000 2.340 210 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 210 A C 0.172 177.805 177.584 0.082 0.000 1.299 210 A CA -0.255 51.782 52.037 -0.000 0.000 0.994 210 A CB 0.103 18.867 19.000 -0.392 0.000 1.132 210 A HN 0.593 nan 8.150 nan 0.000 0.519 211 H N 0.924 120.196 119.070 0.336 0.000 2.502 211 H HA 0.269 4.825 4.556 -0.000 0.000 0.327 211 H C 0.974 176.399 175.328 0.161 0.000 1.099 211 H CA 0.565 56.778 56.048 0.275 0.000 1.323 211 H CB 1.571 31.463 29.762 0.216 0.000 1.450 211 H HN 0.356 nan 8.280 nan 0.000 0.502 212 S N 1.024 116.873 115.700 0.248 0.000 2.562 212 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 212 S C 0.523 175.197 174.600 0.122 0.000 0.975 212 S CA 0.083 58.371 58.200 0.146 0.000 0.918 212 S CB 0.501 63.758 63.200 0.095 0.000 0.772 212 S HN 0.627 nan 8.310 nan 0.000 0.531 213 D N -1.063 119.422 120.400 0.141 0.000 2.825 213 D HA 0.270 4.910 4.640 -0.000 0.000 0.327 213 D C -1.375 175.044 176.300 0.198 0.000 1.277 213 D CA -0.894 53.181 54.000 0.126 0.000 0.950 213 D CB 0.432 41.239 40.800 0.012 0.000 1.438 213 D HN 0.047 nan 8.370 nan 0.000 0.526 214 W N 0.740 121.985 121.300 -0.091 0.000 2.560 214 W HA 0.092 4.752 4.660 -0.000 0.000 0.335 214 W C 0.350 176.734 176.519 -0.226 0.000 1.147 214 W CA -0.248 57.013 57.345 -0.140 0.000 1.277 214 W CB -0.361 29.008 29.460 -0.153 0.000 1.152 214 W HN -0.078 nan 8.180 nan 0.000 0.561 215 V N 6.718 126.573 119.914 -0.099 0.000 2.530 215 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 215 V C 1.300 177.246 176.094 -0.247 0.000 1.048 215 V CA -0.508 61.630 62.300 -0.270 0.000 0.997 215 V CB 1.262 32.941 31.823 -0.241 0.000 0.987 215 V HN 0.471 nan 8.190 nan 0.000 0.477 216 R N 2.058 122.386 120.500 -0.286 0.000 2.055 216 R HA 0.208 4.548 4.340 -0.000 0.000 0.221 216 R C 0.171 176.313 176.300 -0.263 0.000 1.154 216 R CA 0.734 56.675 56.100 -0.265 0.000 0.975 216 R CB 0.045 30.140 30.300 -0.342 0.000 0.869 216 R HN 0.792 nan 8.270 nan 0.000 0.437 217 D N -1.263 118.987 120.400 -0.249 0.000 2.581 217 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 217 D C -1.596 174.637 176.300 -0.112 0.000 1.143 217 D CA -0.526 53.371 54.000 -0.172 0.000 0.881 217 D CB 2.464 43.158 40.800 -0.177 0.000 1.500 217 D HN -0.255 nan 8.370 nan 0.000 0.458 218 V N 1.350 121.238 119.914 -0.043 0.000 2.488 218 V HA 0.759 4.879 4.120 -0.000 0.000 0.293 218 V C -0.632 175.517 176.094 0.092 0.000 1.027 218 V CA -0.826 61.464 62.300 -0.017 0.000 0.862 218 V CB 1.349 33.131 31.823 -0.069 0.000 1.008 218 V HN 0.723 nan 8.190 nan 0.000 0.428 219 A N 3.951 126.872 122.820 0.169 0.000 2.304 219 A HA 0.622 4.942 4.320 -0.000 0.000 0.314 219 A C -0.951 176.965 177.584 0.553 0.000 1.187 219 A CA -0.493 51.761 52.037 0.361 0.000 0.810 219 A CB 0.537 19.738 19.000 0.336 0.000 1.183 219 A HN 0.938 nan 8.150 nan 0.000 0.487 220 W N 3.680 125.178 121.300 0.330 0.000 2.351 220 W HA 0.409 5.069 4.660 -0.000 0.000 0.421 220 W C 0.929 177.527 176.519 0.131 0.000 1.000 220 W CA 0.145 57.629 57.345 0.231 0.000 1.610 220 W CB 0.292 29.880 29.460 0.214 0.000 1.700 220 W HN 0.925 nan 8.180 nan 0.000 0.351 221 A N 6.743 129.574 122.820 0.019 0.000 2.603 221 A HA -0.021 4.299 4.320 -0.000 0.000 0.235 221 A C -1.863 175.729 177.584 0.012 0.000 1.035 221 A CA -0.735 50.914 52.037 -0.645 0.000 0.755 221 A CB -0.435 17.549 19.000 -1.694 0.000 0.954 221 A HN 0.426 nan 8.150 nan 0.000 0.511 222 P HA 0.189 nan 4.420 nan 0.000 0.279 222 P C -0.242 177.108 177.300 0.083 0.000 1.239 222 P CA -0.196 62.972 63.100 0.114 0.000 0.789 222 P CB 1.124 32.906 31.700 0.137 0.000 0.933 223 S N 3.104 118.863 115.700 0.098 0.000 2.455 223 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 223 S C 1.009 175.658 174.600 0.082 0.000 1.216 223 S CA -0.795 57.463 58.200 0.095 0.000 1.055 223 S CB -0.618 62.645 63.200 0.105 0.000 0.939 223 S HN 0.423 nan 8.310 nan 0.000 0.494 224 I N 1.208 121.823 120.570 0.076 0.000 2.546 224 I HA 0.406 4.576 4.170 -0.000 0.000 0.275 224 I C 1.429 177.586 176.117 0.067 0.000 1.032 224 I CA -0.167 61.176 61.300 0.072 0.000 2.040 224 I CB -1.679 36.363 38.000 0.071 0.000 1.464 224 I HN 0.933 nan 8.210 nan 0.000 0.865 225 G N 2.059 110.901 108.800 0.070 0.000 2.382 225 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.259 225 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.259 225 G C 0.405 175.345 174.900 0.066 0.000 1.009 225 G CA 0.155 45.295 45.100 0.066 0.000 0.625 225 G HN 0.501 nan 8.290 nan 0.000 0.541 226 L N 2.787 124.050 121.223 0.066 0.000 2.499 226 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 226 L C 0.196 177.112 176.870 0.076 0.000 1.195 226 L CA -0.236 54.642 54.840 0.063 0.000 0.882 226 L CB 0.811 42.906 42.059 0.060 0.000 1.133 226 L HN 0.123 nan 8.230 nan 0.000 0.483 227 P HA -0.029 nan 4.420 nan 0.000 0.236 227 P C 0.575 177.926 177.300 0.084 0.000 1.177 227 P CA 0.399 63.545 63.100 0.077 0.000 0.773 227 P CB 0.139 31.872 31.700 0.055 0.000 0.878 228 T N 1.431 116.029 114.554 0.073 0.000 4.210 228 T HA 0.089 4.439 4.350 -0.000 0.000 0.229 228 T C 0.660 175.434 174.700 0.123 0.000 0.813 228 T CA -0.028 62.111 62.100 0.065 0.000 0.888 228 T CB -1.284 67.611 68.868 0.046 0.000 1.327 228 T HN 0.248 nan 8.240 nan 0.000 0.739 229 S N 1.489 117.314 115.700 0.209 0.000 2.642 229 S HA 0.082 4.552 4.470 -0.000 0.000 0.308 229 S C 0.441 175.262 174.600 0.368 0.000 1.255 229 S CA -0.446 58.005 58.200 0.417 0.000 1.057 229 S CB 0.162 63.815 63.200 0.755 0.000 0.785 229 S HN 0.433 nan 8.310 nan 0.000 0.500 230 T N 3.048 117.774 114.554 0.287 0.000 2.927 230 T HA 0.795 5.145 4.350 -0.000 0.000 0.286 230 T C -0.203 174.466 174.700 -0.052 0.000 1.040 230 T CA -0.797 61.415 62.100 0.186 0.000 1.010 230 T CB 0.840 69.752 68.868 0.073 0.000 1.177 230 T HN 0.734 nan 8.240 nan 0.000 0.546 231 I N 0.276 120.882 120.570 0.060 0.000 2.753 231 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 231 I C -1.017 175.294 176.117 0.324 0.000 1.425 231 I CA -1.012 60.263 61.300 -0.042 0.000 1.039 231 I CB 1.912 39.521 38.000 -0.650 0.000 1.349 231 I HN 0.792 nan 8.210 nan 0.000 0.430 232 A N 3.941 127.035 122.820 0.457 0.000 2.337 232 A HA 0.958 5.278 4.320 -0.000 0.000 0.331 232 A C -0.504 177.168 177.584 0.147 0.000 1.137 232 A CA -0.434 51.795 52.037 0.321 0.000 0.807 232 A CB 1.666 20.730 19.000 0.107 0.000 1.250 232 A HN 0.734 nan 8.150 nan 0.000 0.468 233 S N -0.641 115.165 115.700 0.176 0.000 2.541 233 S HA 0.716 5.186 4.470 -0.000 0.000 0.271 233 S C -0.609 174.017 174.600 0.043 0.000 1.133 233 S CA -0.281 57.991 58.200 0.120 0.000 0.876 233 S CB 0.779 64.157 63.200 0.295 0.000 1.105 233 S HN 2.076 nan 8.310 nan 0.000 0.470 234 C N 0.702 119.906 119.300 -0.160 0.000 2.783 234 C HA 1.008 5.468 4.460 -0.000 0.000 0.312 234 C C -0.173 174.565 174.990 -0.420 0.000 1.182 234 C CA -0.179 58.689 59.018 -0.250 0.000 1.432 234 C CB 0.645 28.256 27.740 -0.215 0.000 1.933 234 C HN 1.438 nan 8.230 nan 0.000 0.473 235 S N 1.754 117.190 115.700 -0.440 0.000 2.685 235 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 235 S C 0.467 174.886 174.600 -0.301 0.000 1.159 235 S CA -0.499 57.453 58.200 -0.413 0.000 0.833 235 S CB 1.307 64.185 63.200 -0.538 0.000 1.151 235 S HN 0.795 nan 8.310 nan 0.000 0.485 236 Q N 1.220 120.870 119.800 -0.250 0.000 2.197 236 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 236 Q C 1.409 177.306 176.000 -0.173 0.000 0.993 236 Q CA 2.562 58.214 55.803 -0.251 0.000 0.883 236 Q CB -0.977 27.634 28.738 -0.210 0.000 0.916 236 Q HN 0.984 nan 8.270 nan 0.000 0.418 237 D N -1.062 119.277 120.400 -0.102 0.000 2.263 237 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 237 D C 1.025 177.278 176.300 -0.077 0.000 0.971 237 D CA 1.098 55.064 54.000 -0.058 0.000 0.867 237 D CB -0.413 40.395 40.800 0.013 0.000 0.929 237 D HN 0.333 nan 8.370 nan 0.000 0.492 238 G N -0.086 108.653 108.800 -0.102 0.000 2.204 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 238 G C -0.176 174.679 174.900 -0.076 0.000 1.062 238 G CA -0.147 44.933 45.100 -0.034 0.000 0.798 238 G HN 0.493 nan 8.290 nan 0.000 0.496 239 R N -1.247 119.147 120.500 -0.176 0.000 2.803 239 R HA 0.740 5.080 4.340 -0.000 0.000 0.276 239 R C -0.681 175.376 176.300 -0.404 0.000 0.978 239 R CA -0.953 54.908 56.100 -0.398 0.000 0.939 239 R CB 2.596 32.539 30.300 -0.595 0.000 1.179 239 R HN 0.138 nan 8.270 nan 0.000 0.472 240 V N 2.887 122.487 119.914 -0.522 0.000 2.483 240 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 240 V C -0.831 175.007 176.094 -0.427 0.000 1.027 240 V CA -0.675 61.405 62.300 -0.366 0.000 0.855 240 V CB 1.112 32.755 31.823 -0.299 0.000 0.995 240 V HN 0.572 nan 8.190 nan 0.000 0.424 241 F N 4.206 124.202 119.950 0.078 0.000 2.507 241 F HA 0.691 5.218 4.527 -0.000 0.000 0.327 241 F C 0.060 175.945 175.800 0.141 0.000 1.068 241 F CA -0.956 57.057 58.000 0.022 0.000 0.965 241 F CB 2.150 41.143 39.000 -0.012 0.000 1.192 241 F HN 0.280 nan 8.300 nan 0.000 0.476 242 I N 1.811 122.557 120.570 0.293 0.000 2.466 242 I HA 0.165 4.335 4.170 -0.000 0.000 0.279 242 I C -1.544 174.754 176.117 0.301 0.000 1.033 242 I CA -0.408 61.118 61.300 0.375 0.000 1.123 242 I CB 0.816 39.023 38.000 0.344 0.000 1.237 242 I HN 0.449 nan 8.210 nan 0.000 0.460 243 W N 5.742 127.172 121.300 0.217 0.000 2.433 243 W HA 0.364 5.024 4.660 -0.000 0.000 0.331 243 W C 0.415 177.182 176.519 0.414 0.000 1.110 243 W CA -0.592 56.909 57.345 0.261 0.000 1.450 243 W CB 0.155 29.706 29.460 0.151 0.000 1.348 243 W HN 0.298 nan 8.180 nan 0.000 0.415 244 T N 1.814 116.610 114.554 0.403 0.000 2.909 244 T HA 0.414 4.764 4.350 -0.000 0.000 0.289 244 T C -0.485 174.247 174.700 0.053 0.000 1.005 244 T CA -0.493 61.758 62.100 0.251 0.000 1.084 244 T CB 1.686 70.638 68.868 0.141 0.000 0.975 244 T HN 0.489 nan 8.240 nan 0.000 0.509 245 C N 2.680 121.853 119.300 -0.213 0.000 2.607 245 C HA 0.355 4.815 4.460 -0.000 0.000 0.350 245 C C -1.293 173.458 174.990 -0.399 0.000 1.101 245 C CA -0.809 57.829 59.018 -0.633 0.000 1.282 245 C CB 0.634 27.153 27.740 -2.036 0.000 1.825 245 C HN 0.895 nan 8.230 nan 0.000 0.460 246 D N 3.668 123.893 120.400 -0.292 0.000 2.493 246 D HA 0.125 4.764 4.640 -0.000 0.000 0.235 246 D C -0.506 175.683 176.300 -0.185 0.000 1.117 246 D CA 0.122 54.019 54.000 -0.172 0.000 0.930 246 D CB 1.023 41.758 40.800 -0.107 0.000 1.010 246 D HN 0.597 nan 8.370 nan 0.000 0.514 247 D N 1.639 121.929 120.400 -0.183 0.000 2.498 247 D HA 0.105 4.744 4.640 -0.000 0.000 0.229 247 D C 0.330 176.594 176.300 -0.061 0.000 1.188 247 D CA -0.297 53.624 54.000 -0.133 0.000 1.028 247 D CB 0.049 40.797 40.800 -0.085 0.000 1.087 247 D HN 0.228 nan 8.370 nan 0.000 0.510 248 A N 2.568 125.352 122.820 -0.061 0.000 3.033 248 A HA 0.309 4.629 4.320 -0.000 0.000 0.250 248 A C 1.321 178.891 177.584 -0.024 0.000 1.633 248 A CA 0.444 52.461 52.037 -0.035 0.000 1.290 248 A CB -0.969 18.010 19.000 -0.036 0.000 1.048 248 A HN 0.855 nan 8.150 nan 0.000 0.648 249 S N -2.231 113.460 115.700 -0.015 0.000 2.929 249 S HA -0.179 4.291 4.470 -0.000 0.000 0.271 249 S C 0.196 174.795 174.600 -0.002 0.000 1.295 249 S CA 1.091 59.289 58.200 -0.002 0.000 1.277 249 S CB -2.464 60.735 63.200 -0.001 0.000 1.557 249 S HN 1.735 nan 8.310 nan 0.000 0.666 250 S N 0.869 116.560 115.700 -0.016 0.000 2.538 250 S HA 0.669 5.139 4.470 -0.000 0.000 0.288 250 S C -0.748 173.837 174.600 -0.025 0.000 1.108 250 S CA -0.618 57.576 58.200 -0.009 0.000 0.971 250 S CB 0.978 64.171 63.200 -0.012 0.000 1.041 250 S HN 0.409 nan 8.310 nan 0.000 0.483 251 N N 2.794 121.507 118.700 0.020 0.000 2.400 251 N HA 0.157 4.897 4.740 -0.000 0.000 0.278 251 N C -0.673 174.861 175.510 0.039 0.000 1.247 251 N CA 0.360 53.447 53.050 0.062 0.000 0.970 251 N CB 0.356 38.954 38.487 0.185 0.000 1.312 251 N HN 0.515 nan 8.380 nan 0.000 0.488 252 T N -0.537 113.949 114.554 -0.113 0.000 3.141 252 T HA 0.248 4.598 4.350 -0.000 0.000 0.377 252 T C -0.633 173.979 174.700 -0.147 0.000 1.258 252 T CA -0.618 61.441 62.100 -0.069 0.000 1.263 252 T CB -0.364 68.453 68.868 -0.086 0.000 1.066 252 T HN 0.296 nan 8.240 nan 0.000 0.546 253 W N 3.076 124.426 121.300 0.084 0.000 2.311 253 W HA 0.462 5.122 4.660 -0.000 0.000 0.317 253 W C 0.434 177.009 176.519 0.095 0.000 1.065 253 W CA -0.774 56.659 57.345 0.148 0.000 1.364 253 W CB 0.987 30.603 29.460 0.260 0.000 1.233 253 W HN 0.639 nan 8.180 nan 0.000 0.409 254 S N 4.641 120.432 115.700 0.152 0.000 2.404 254 S HA 0.423 4.893 4.470 -0.000 0.000 0.309 254 S C -2.018 172.464 174.600 -0.196 0.000 1.076 254 S CA -1.579 56.593 58.200 -0.046 0.000 1.095 254 S CB 0.538 63.703 63.200 -0.059 0.000 0.972 254 S HN 0.222 nan 8.310 nan 0.000 0.484 255 P HA 0.280 nan 4.420 nan 0.000 0.272 255 P C -0.877 176.067 177.300 -0.592 0.000 1.223 255 P CA -0.436 62.010 63.100 -1.089 0.000 0.784 255 P CB 0.686 31.135 31.700 -2.084 0.000 0.923 256 K N 1.936 122.121 120.400 -0.358 0.000 2.501 256 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 256 K C -1.193 175.506 176.600 0.165 0.000 0.934 256 K CA -1.023 55.223 56.287 -0.068 0.000 0.797 256 K CB 1.440 33.988 32.500 0.080 0.000 1.270 256 K HN 0.254 nan 8.250 nan 0.000 0.431 257 L N 5.642 127.000 121.223 0.224 0.000 2.361 257 L HA 0.141 4.481 4.340 -0.000 0.000 0.278 257 L C 0.441 177.350 176.870 0.066 0.000 1.113 257 L CA -0.028 54.979 54.840 0.278 0.000 0.849 257 L CB 0.866 43.060 42.059 0.226 0.000 1.155 257 L HN 0.867 nan 8.230 nan 0.000 0.452 258 L N 5.444 126.595 121.223 -0.119 0.000 2.034 258 L HA 0.191 4.531 4.340 -0.000 0.000 0.203 258 L C 0.478 177.169 176.870 -0.298 0.000 1.074 258 L CA 1.258 55.922 54.840 -0.293 0.000 0.748 258 L CB -0.527 41.154 42.059 -0.631 0.000 0.905 258 L HN 0.830 nan 8.230 nan 0.000 0.439 259 H N -1.303 117.438 119.070 -0.548 0.000 2.951 259 H HA 0.252 4.808 4.556 -0.000 0.000 0.292 259 H C -1.499 173.374 175.328 -0.759 0.000 1.412 259 H CA -0.815 54.878 56.048 -0.592 0.000 1.206 259 H CB 1.156 30.503 29.762 -0.693 0.000 1.862 259 H HN 0.007 nan 8.280 nan 0.000 0.502 260 K N 2.836 122.473 120.400 -1.272 0.000 2.443 260 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 260 K C -1.574 174.405 176.600 -1.035 0.000 0.933 260 K CA -0.503 55.219 56.287 -0.942 0.000 0.792 260 K CB 1.233 33.423 32.500 -0.517 0.000 1.185 260 K HN 0.198 nan 8.250 nan 0.000 0.425 261 F N 2.069 121.924 119.950 -0.157 0.000 2.507 261 F HA 0.250 4.777 4.527 -0.000 0.000 0.327 261 F C 1.529 177.289 175.800 -0.066 0.000 1.068 261 F CA -1.112 56.860 58.000 -0.047 0.000 0.965 261 F CB 0.844 39.865 39.000 0.036 0.000 1.192 261 F HN 0.577 nan 8.300 nan 0.000 0.476 262 N N -0.712 118.070 118.700 0.137 0.000 2.573 262 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 262 N C -0.426 175.121 175.510 0.062 0.000 1.107 262 N CA 0.736 53.823 53.050 0.061 0.000 0.918 262 N CB -0.327 38.189 38.487 0.048 0.000 0.966 262 N HN 0.574 nan 8.380 nan 0.000 0.448 263 D N -0.390 120.073 120.400 0.105 0.000 2.419 263 D HA 0.299 4.939 4.640 -0.000 0.000 0.234 263 D C -0.398 175.893 176.300 -0.015 0.000 1.014 263 D CA -0.847 53.184 54.000 0.052 0.000 0.919 263 D CB 2.576 43.423 40.800 0.079 0.000 1.366 263 D HN -0.206 nan 8.370 nan 0.000 0.490 264 V N 1.149 120.983 119.914 -0.133 0.000 3.061 264 V HA 0.053 4.173 4.120 -0.000 0.000 0.306 264 V C 0.342 176.086 176.094 -0.583 0.000 1.118 264 V CA -0.054 61.989 62.300 -0.428 0.000 1.231 264 V CB 0.976 32.323 31.823 -0.794 0.000 0.956 264 V HN 0.320 nan 8.190 nan 0.000 0.499 265 V N 3.529 123.046 119.914 -0.661 0.000 2.417 265 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 265 V C -0.168 175.485 176.094 -0.735 0.000 1.024 265 V CA -0.342 61.628 62.300 -0.549 0.000 0.861 265 V CB 1.451 33.103 31.823 -0.285 0.000 0.985 265 V HN 1.021 nan 8.190 nan 0.000 0.436 266 W N 1.706 122.913 121.300 -0.156 0.000 2.588 266 W HA 0.270 4.930 4.660 -0.000 0.000 0.277 266 W C 1.015 177.309 176.519 -0.376 0.000 1.221 266 W CA 0.151 57.371 57.345 -0.208 0.000 1.355 266 W CB 0.283 29.678 29.460 -0.109 0.000 1.083 266 W HN 0.500 nan 8.180 nan 0.000 0.581 267 H N -1.569 117.529 119.070 0.046 0.000 3.016 267 H HA 0.542 5.098 4.556 -0.000 0.000 0.362 267 H C -1.194 174.096 175.328 -0.063 0.000 1.233 267 H CA -0.772 55.274 56.048 -0.004 0.000 1.124 267 H CB 2.497 32.272 29.762 0.022 0.000 1.850 267 H HN -0.472 nan 8.280 nan 0.000 0.549 268 V N 1.294 121.249 119.914 0.069 0.000 2.711 268 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 268 V C -0.453 175.587 176.094 -0.089 0.000 1.097 268 V CA -0.523 61.728 62.300 -0.082 0.000 0.906 268 V CB 1.999 33.720 31.823 -0.170 0.000 1.015 268 V HN 0.722 nan 8.190 nan 0.000 0.427 269 S N 3.159 118.761 115.700 -0.164 0.000 2.569 269 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 269 S C -1.933 172.546 174.600 -0.202 0.000 1.111 269 S CA -0.508 57.630 58.200 -0.102 0.000 0.887 269 S CB 1.303 64.524 63.200 0.034 0.000 1.095 269 S HN 0.554 nan 8.310 nan 0.000 0.476 270 W N 2.780 124.159 121.300 0.133 0.000 2.361 270 W HA 0.467 5.127 4.660 -0.000 0.000 0.309 270 W C 0.674 177.277 176.519 0.140 0.000 1.122 270 W CA -0.485 56.948 57.345 0.147 0.000 1.208 270 W CB 1.342 30.911 29.460 0.182 0.000 1.246 270 W HN 0.688 nan 8.180 nan 0.000 0.490 271 S N 3.601 119.536 115.700 0.392 0.000 2.565 271 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 271 S C 0.855 175.636 174.600 0.301 0.000 1.309 271 S CA -0.524 57.841 58.200 0.274 0.000 1.043 271 S CB 0.732 64.061 63.200 0.215 0.000 0.939 271 S HN 0.529 nan 8.310 nan 0.000 0.504 272 I N 2.784 123.481 120.570 0.211 0.000 2.208 272 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 272 I C 2.378 178.585 176.117 0.150 0.000 1.097 272 I CA 1.460 62.864 61.300 0.173 0.000 1.363 272 I CB -0.618 37.451 38.000 0.115 0.000 1.051 272 I HN 0.709 nan 8.210 nan 0.000 0.413 273 T N -0.070 114.567 114.554 0.138 0.000 2.988 273 T HA 0.167 4.517 4.350 -0.000 0.000 0.240 273 T C 1.925 176.707 174.700 0.137 0.000 1.014 273 T CA 0.920 63.089 62.100 0.116 0.000 1.155 273 T CB -0.089 68.833 68.868 0.090 0.000 0.872 273 T HN 0.363 nan 8.240 nan 0.000 0.440 274 A N 1.265 124.184 122.820 0.166 0.000 2.072 274 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 274 A C 0.714 178.462 177.584 0.272 0.000 1.156 274 A CA 0.395 52.544 52.037 0.187 0.000 0.701 274 A CB -0.172 18.937 19.000 0.182 0.000 0.816 274 A HN 0.512 nan 8.150 nan 0.000 0.458 275 N N -1.063 117.845 118.700 0.347 0.000 2.862 275 N HA -0.113 4.627 4.740 -0.000 0.000 0.246 275 N C -0.576 175.413 175.510 0.797 0.000 1.111 275 N CA 0.807 54.179 53.050 0.536 0.000 0.688 275 N CB -1.870 36.827 38.487 0.349 0.000 1.018 275 N HN 0.572 nan 8.380 nan 0.000 0.556 276 I N 0.781 121.683 120.570 0.553 0.000 2.441 276 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 276 I C 0.775 177.059 176.117 0.279 0.000 1.049 276 I CA -0.571 60.998 61.300 0.448 0.000 1.381 276 I CB 0.790 38.964 38.000 0.290 0.000 1.409 276 I HN 0.009 nan 8.210 nan 0.000 0.523 277 L N 6.885 128.176 121.223 0.114 0.000 2.275 277 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 277 L C 0.115 176.981 176.870 -0.008 0.000 1.046 277 L CA -0.051 54.627 54.840 -0.270 0.000 0.805 277 L CB 1.197 42.841 42.059 -0.692 0.000 1.193 277 L HN 0.677 nan 8.230 nan 0.000 0.426 278 A N 5.551 128.327 122.820 -0.073 0.000 2.260 278 A HA 0.587 4.907 4.320 -0.000 0.000 0.312 278 A C -0.717 176.866 177.584 -0.002 0.000 1.321 278 A CA -0.495 51.552 52.037 0.016 0.000 0.928 278 A CB 0.232 19.234 19.000 0.003 0.000 1.158 278 A HN 0.482 nan 8.150 nan 0.000 0.542 279 V N 3.915 123.893 119.914 0.107 0.000 2.304 279 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 279 V C 0.234 176.334 176.094 0.010 0.000 1.036 279 V CA -0.305 62.028 62.300 0.056 0.000 0.840 279 V CB 0.691 32.631 31.823 0.194 0.000 1.036 279 V HN 0.881 nan 8.190 nan 0.000 0.466 280 S N 3.454 119.154 115.700 0.000 0.000 2.422 280 S HA 0.888 5.358 4.470 -0.000 0.000 0.298 280 S C 0.312 174.937 174.600 0.042 0.000 1.118 280 S CA -0.198 58.019 58.200 0.029 0.000 1.083 280 S CB 1.423 64.675 63.200 0.086 0.000 0.971 280 S HN 1.359 nan 8.310 nan 0.000 0.478 281 G N 0.490 109.293 108.800 0.005 0.000 2.350 281 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 281 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 281 G C 0.011 174.830 174.900 -0.135 0.000 1.421 281 G CA -0.027 45.117 45.100 0.074 0.000 0.934 281 G HN 1.727 nan 8.290 nan 0.000 0.632 282 G N 0.336 109.133 108.800 -0.004 0.000 3.597 282 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.256 282 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.256 282 G C 0.369 175.301 174.900 0.053 0.000 1.792 282 G CA 1.135 46.208 45.100 -0.045 0.000 1.219 282 G HN 1.918 nan 8.290 nan 0.000 0.577 283 D N 1.788 122.194 120.400 0.011 0.000 3.035 283 D HA 0.379 5.018 4.640 -0.000 0.000 0.290 283 D C 0.700 177.003 176.300 0.004 0.000 1.360 283 D CA -0.167 53.847 54.000 0.023 0.000 0.862 283 D CB -0.085 40.732 40.800 0.028 0.000 1.078 283 D HN 0.415 nan 8.370 nan 0.000 0.487 284 N N 0.302 119.003 118.700 0.002 0.000 2.857 284 N HA -0.198 4.542 4.740 -0.000 0.000 0.242 284 N C -0.421 175.072 175.510 -0.028 0.000 0.983 284 N CA 1.063 54.097 53.050 -0.027 0.000 0.934 284 N CB -0.897 37.569 38.487 -0.036 0.000 1.115 284 N HN 0.469 nan 8.380 nan 0.000 0.593 285 K N 0.060 120.445 120.400 -0.025 0.000 2.098 285 K HA 0.651 4.971 4.320 -0.000 0.000 0.258 285 K C -0.418 176.158 176.600 -0.040 0.000 0.973 285 K CA -0.652 55.616 56.287 -0.031 0.000 0.898 285 K CB 2.110 34.594 32.500 -0.026 0.000 1.057 285 K HN -0.161 nan 8.250 nan 0.000 0.447 286 V N 1.829 121.722 119.914 -0.034 0.000 2.604 286 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 286 V C -0.460 175.620 176.094 -0.023 0.000 1.043 286 V CA -0.653 61.633 62.300 -0.024 0.000 0.888 286 V CB 2.119 33.931 31.823 -0.018 0.000 0.995 286 V HN 0.974 nan 8.190 nan 0.000 0.429 287 T N 3.475 118.039 114.554 0.017 0.000 2.932 287 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 287 T C -0.745 173.943 174.700 -0.020 0.000 1.039 287 T CA -0.753 61.327 62.100 -0.032 0.000 1.024 287 T CB 1.842 70.735 68.868 0.041 0.000 1.090 287 T HN 0.335 nan 8.240 nan 0.000 0.496 288 L N 1.179 122.262 121.223 -0.234 0.000 2.346 288 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 288 L C -1.366 175.334 176.870 -0.283 0.000 1.007 288 L CA -0.823 53.961 54.840 -0.093 0.000 0.818 288 L CB 1.752 43.782 42.059 -0.049 0.000 1.284 288 L HN 0.736 nan 8.230 nan 0.000 0.424 289 W N 2.053 123.395 121.300 0.070 0.000 3.033 289 W HA 0.635 5.295 4.660 -0.000 0.000 0.336 289 W C -0.536 176.206 176.519 0.371 0.000 1.173 289 W CA -0.661 56.792 57.345 0.181 0.000 1.185 289 W CB 1.771 31.304 29.460 0.122 0.000 1.425 289 W HN 0.199 nan 8.180 nan 0.000 0.536 290 K N 1.474 122.321 120.400 0.744 0.000 2.501 290 K HA 0.258 4.578 4.320 -0.000 0.000 0.252 290 K C -1.046 175.797 176.600 0.405 0.000 0.934 290 K CA -0.722 55.938 56.287 0.623 0.000 0.797 290 K CB 2.116 34.803 32.500 0.310 0.000 1.270 290 K HN 0.599 nan 8.250 nan 0.000 0.431 291 E N 2.621 122.636 120.200 -0.308 0.000 2.257 291 E HA 0.068 4.418 4.350 -0.000 0.000 0.278 291 E C -0.414 175.996 176.600 -0.316 0.000 1.049 291 E CA -0.330 55.554 56.400 -0.860 0.000 0.876 291 E CB 0.697 29.317 29.700 -1.800 0.000 1.035 291 E HN 0.599 nan 8.360 nan 0.000 0.419 292 S N 2.441 118.044 115.700 -0.162 0.000 2.596 292 S HA 0.003 4.473 4.470 -0.000 0.000 0.260 292 S C 1.173 175.718 174.600 -0.091 0.000 1.336 292 S CA -0.712 57.445 58.200 -0.072 0.000 0.993 292 S CB 1.437 64.630 63.200 -0.013 0.000 0.923 292 S HN 0.447 nan 8.310 nan 0.000 0.567 293 V N 1.024 120.909 119.914 -0.049 0.000 3.330 293 V HA -0.088 4.032 4.120 -0.000 0.000 0.273 293 V C 1.874 177.942 176.094 -0.042 0.000 1.179 293 V CA 2.025 64.300 62.300 -0.042 0.000 1.174 293 V CB -1.129 30.682 31.823 -0.020 0.000 0.794 293 V HN 0.941 nan 8.190 nan 0.000 0.527 294 D N -0.648 119.726 120.400 -0.044 0.000 2.366 294 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 294 D C 1.818 178.089 176.300 -0.048 0.000 1.022 294 D CA 1.120 55.101 54.000 -0.033 0.000 0.868 294 D CB 1.109 41.901 40.800 -0.012 0.000 0.953 294 D HN 0.414 nan 8.370 nan 0.000 0.514 295 G N 0.943 109.688 108.800 -0.092 0.000 2.259 295 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 295 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 295 G C 0.370 175.201 174.900 -0.114 0.000 1.001 295 G CA 0.307 45.338 45.100 -0.114 0.000 0.627 295 G HN 0.474 nan 8.290 nan 0.000 0.501 296 Q N 0.104 119.878 119.800 -0.043 0.000 2.288 296 Q HA 0.538 4.878 4.340 -0.000 0.000 0.254 296 Q C -0.341 175.702 176.000 0.072 0.000 0.932 296 Q CA -0.666 55.166 55.803 0.049 0.000 0.902 296 Q CB 0.339 29.130 28.738 0.087 0.000 1.203 296 Q HN 0.365 nan 8.270 nan 0.000 0.415 297 W N 3.874 125.257 121.300 0.139 0.000 2.261 297 W HA 0.448 5.108 4.660 -0.000 0.000 0.323 297 W C -0.502 176.222 176.519 0.343 0.000 1.243 297 W CA -0.354 57.121 57.345 0.216 0.000 1.210 297 W CB 0.862 30.418 29.460 0.160 0.000 1.149 297 W HN 0.455 nan 8.180 nan 0.000 0.562 298 V N 0.645 120.970 119.914 0.686 0.000 3.001 298 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 298 V C -0.664 175.640 176.094 0.350 0.000 1.099 298 V CA -1.700 60.906 62.300 0.511 0.000 0.989 298 V CB 1.202 33.151 31.823 0.210 0.000 1.040 298 V HN 0.615 nan 8.190 nan 0.000 0.434 299 C N 3.806 122.871 119.300 -0.392 0.000 2.373 299 C HA 0.507 4.967 4.460 -0.000 0.000 0.354 299 C C 1.757 176.467 174.990 -0.466 0.000 1.249 299 C CA -0.445 57.892 59.018 -1.134 0.000 1.784 299 C CB -1.482 25.442 27.740 -1.360 0.000 2.408 299 C HN 0.840 nan 8.230 nan 0.000 0.542 300 I N 4.192 124.563 120.570 -0.332 0.000 2.716 300 I HA 0.158 4.328 4.170 -0.000 0.000 0.259 300 I C 0.863 176.883 176.117 -0.161 0.000 1.172 300 I CA 0.499 61.707 61.300 -0.153 0.000 1.478 300 I CB -0.722 37.245 38.000 -0.053 0.000 1.104 300 I HN 0.726 nan 8.210 nan 0.000 0.439 301 S N -0.397 115.169 115.700 -0.223 0.000 2.656 301 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 301 S C -1.569 172.926 174.600 -0.174 0.000 1.110 301 S CA -1.022 57.081 58.200 -0.161 0.000 0.821 301 S CB 2.165 65.308 63.200 -0.095 0.000 1.099 301 S HN 0.159 nan 8.310 nan 0.000 0.471 302 D N 1.041 121.371 120.400 -0.117 0.000 2.344 302 D HA 0.578 5.218 4.640 -0.000 0.000 0.239 302 D C -0.124 176.138 176.300 -0.064 0.000 1.064 302 D CA -0.275 53.670 54.000 -0.092 0.000 0.829 302 D CB 1.784 42.541 40.800 -0.071 0.000 1.129 302 D HN 0.528 nan 8.370 nan 0.000 0.506 303 V N 4.414 124.296 119.914 -0.055 0.000 2.953 303 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 303 V C 0.759 176.831 176.094 -0.036 0.000 1.073 303 V CA -0.691 61.584 62.300 -0.041 0.000 1.064 303 V CB 0.678 32.480 31.823 -0.035 0.000 1.047 303 V HN 0.832 nan 8.190 nan 0.000 0.478 304 N N 0.000 118.680 118.700 -0.033 0.000 1.763 304 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 304 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 304 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 304 N HN 0.000 nan 8.380 nan 0.000 0.667