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_H 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 DGQWVCISD 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 0.000 176.290 176.300 -0.017 0.000 2.045 14 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 14 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 15 M N 1.742 121.334 119.600 -0.013 0.000 2.243 15 M HA 0.446 4.926 4.480 0.000 0.000 0.324 15 M C -0.850 175.457 176.300 0.012 0.000 1.031 15 M CA -0.778 54.514 55.300 -0.013 0.000 0.949 15 M CB 1.878 34.467 32.600 -0.018 0.000 1.615 15 M HN 0.106 nan 8.290 nan 0.000 0.430 16 I N 2.764 123.335 120.570 0.002 0.000 3.021 16 I HA 0.102 4.272 4.170 0.000 0.000 0.303 16 I C 0.381 176.544 176.117 0.077 0.000 1.044 16 I CA 0.117 61.433 61.300 0.027 0.000 1.266 16 I CB 0.843 38.833 38.000 -0.016 0.000 1.447 16 I HN 0.876 nan 8.210 nan 0.000 0.593 17 H N 0.528 119.611 119.070 0.021 0.000 2.302 17 H HA 0.225 4.781 4.556 0.000 0.000 0.252 17 H C -0.239 175.102 175.328 0.022 0.000 1.017 17 H CA 0.312 56.406 56.048 0.075 0.000 1.404 17 H CB 0.728 30.610 29.762 0.200 0.000 1.394 17 H HN 0.588 nan 8.280 nan 0.000 0.560 18 D N 0.070 120.571 120.400 0.169 0.000 2.433 18 D HA 0.573 5.213 4.640 0.000 0.000 0.236 18 D C -1.465 174.864 176.300 0.047 0.000 1.026 18 D CA -0.477 53.548 54.000 0.042 0.000 0.884 18 D CB 2.109 42.974 40.800 0.109 0.000 1.384 18 D HN 0.456 nan 8.370 nan 0.000 0.477 19 A N 2.823 125.655 122.820 0.020 0.000 2.456 19 A HA 0.439 4.759 4.320 0.000 0.000 0.288 19 A C -1.205 176.428 177.584 0.081 0.000 1.042 19 A CA -0.682 51.384 52.037 0.048 0.000 0.738 19 A CB 1.550 20.544 19.000 -0.009 0.000 1.266 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 Q N 2.554 122.460 119.800 0.176 0.000 2.340 20 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 20 Q C -0.666 175.489 176.000 0.259 0.000 1.031 20 Q CA -0.836 55.097 55.803 0.217 0.000 0.804 20 Q CB 1.704 30.615 28.738 0.287 0.000 1.286 20 Q HN 0.862 nan 8.270 nan 0.000 0.448 21 M N 2.867 122.523 119.600 0.093 0.000 2.245 21 M HA 0.070 4.550 4.480 0.000 0.000 0.330 21 M C -0.189 175.938 176.300 -0.289 0.000 1.098 21 M CA 0.324 55.593 55.300 -0.051 0.000 1.172 21 M CB 0.548 33.110 32.600 -0.064 0.000 1.467 21 M HN 0.633 nan 8.290 nan 0.000 0.454 22 D N 1.701 121.705 120.400 -0.660 0.000 2.358 22 D HA 0.048 4.688 4.640 0.000 0.000 0.244 22 D C -1.101 174.943 176.300 -0.426 0.000 1.163 22 D CA -0.027 53.288 54.000 -1.141 0.000 0.945 22 D CB 0.380 40.378 40.800 -1.337 0.000 1.152 22 D HN 0.540 nan 8.370 nan 0.000 0.451 23 Y N 1.430 121.493 120.300 -0.395 0.000 2.335 23 Y HA 0.030 4.580 4.550 0.000 0.000 0.348 23 Y C 0.436 176.253 175.900 -0.139 0.000 1.280 23 Y CA 0.462 58.406 58.100 -0.261 0.000 1.504 23 Y CB 0.121 38.402 38.460 -0.299 0.000 1.366 23 Y HN 0.577 nan 8.280 nan 0.000 0.621 24 Y N 0.586 120.532 120.300 -0.590 0.000 4.469 24 Y HA -0.295 4.255 4.550 0.000 0.000 0.220 24 Y C 1.418 177.175 175.900 -0.238 0.000 1.078 24 Y CA 0.868 58.768 58.100 -0.334 0.000 1.881 24 Y CB -1.650 36.751 38.460 -0.097 0.000 1.608 24 Y HN 1.010 nan 8.280 nan 0.000 0.634 25 G N 0.227 108.939 108.800 -0.145 0.000 2.385 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.284 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.284 25 G C 0.688 175.537 174.900 -0.085 0.000 0.899 25 G CA 1.057 46.084 45.100 -0.123 0.000 1.204 25 G HN 0.528 nan 8.290 nan 0.000 0.486 26 T N -0.865 113.624 114.554 -0.109 0.000 3.085 26 T HA 0.202 4.552 4.350 0.000 0.000 0.241 26 T C 1.631 176.288 174.700 -0.072 0.000 0.988 26 T CA 0.712 62.768 62.100 -0.073 0.000 1.117 26 T CB 0.361 69.196 68.868 -0.055 0.000 0.978 26 T HN 0.443 nan 8.240 nan 0.000 0.454 27 R N 0.134 120.536 120.500 -0.164 0.000 2.730 27 R HA 0.793 5.133 4.340 0.000 0.000 0.228 27 R C -1.286 174.999 176.300 -0.024 0.000 1.312 27 R CA -0.685 55.384 56.100 -0.052 0.000 1.093 27 R CB 0.476 30.795 30.300 0.032 0.000 1.583 27 R HN 0.080 nan 8.270 nan 0.000 0.535 28 L N 0.341 121.680 121.223 0.193 0.000 2.564 28 L HA 0.506 4.846 4.340 0.000 0.000 0.259 28 L C -1.269 175.817 176.870 0.360 0.000 1.101 28 L CA -0.085 54.887 54.840 0.220 0.000 0.900 28 L CB 1.184 43.302 42.059 0.099 0.000 1.110 28 L HN 0.760 nan 8.230 nan 0.000 0.468 29 A N 2.115 125.259 122.820 0.540 0.000 2.425 29 A HA 0.796 5.116 4.320 0.000 0.000 0.242 29 A C 0.059 177.751 177.584 0.181 0.000 1.077 29 A CA 0.317 52.524 52.037 0.283 0.000 0.781 29 A CB 0.375 19.406 19.000 0.051 0.000 1.020 29 A HN 0.602 nan 8.150 nan 0.000 0.494 30 T N -0.281 114.346 114.554 0.121 0.000 2.843 30 T HA 0.615 4.965 4.350 0.000 0.000 0.302 30 T C -0.847 173.882 174.700 0.047 0.000 1.232 30 T CA 0.176 62.326 62.100 0.084 0.000 1.009 30 T CB 1.247 70.162 68.868 0.079 0.000 1.254 30 T HN 1.681 nan 8.240 nan 0.000 0.504 31 C N 0.623 119.947 119.300 0.041 0.000 3.090 31 C HA 0.949 5.409 4.460 0.000 0.000 0.347 31 C C -0.339 174.669 174.990 0.031 0.000 1.147 31 C CA -0.897 58.131 59.018 0.017 0.000 1.305 31 C CB 0.673 28.412 27.740 -0.001 0.000 1.692 31 C HN 1.091 nan 8.230 nan 0.000 0.506 32 S N 0.969 116.669 115.700 0.000 0.000 2.704 32 S HA 0.691 5.161 4.470 0.000 0.000 0.296 32 S C 0.563 175.125 174.600 -0.063 0.000 1.138 32 S CA 0.145 58.347 58.200 0.005 0.000 0.875 32 S CB 1.304 64.509 63.200 0.008 0.000 1.151 32 S HN 1.952 nan 8.310 nan 0.000 0.500 33 S N -0.113 115.549 115.700 -0.062 0.000 2.584 33 S HA -0.092 4.378 4.470 0.000 0.000 0.240 33 S C 0.788 175.323 174.600 -0.108 0.000 0.975 33 S CA 0.882 59.001 58.200 -0.135 0.000 0.949 33 S CB -0.920 62.232 63.200 -0.081 0.000 0.761 33 S HN 0.845 nan 8.310 nan 0.000 0.536 34 D N 1.214 121.573 120.400 -0.069 0.000 2.325 34 D HA 0.003 4.643 4.640 0.000 0.000 0.225 34 D C 0.516 176.788 176.300 -0.046 0.000 1.096 34 D CA -0.337 53.634 54.000 -0.049 0.000 0.844 34 D CB -0.671 40.111 40.800 -0.030 0.000 0.925 34 D HN 0.477 nan 8.370 nan 0.000 0.513 35 R N -1.104 119.356 120.500 -0.068 0.000 3.770 35 R HA -0.119 4.221 4.340 0.000 0.000 0.305 35 R C -0.620 175.686 176.300 0.010 0.000 1.184 35 R CA 0.709 56.792 56.100 -0.028 0.000 0.823 35 R CB -2.991 27.311 30.300 0.003 0.000 1.285 35 R HN 0.080 nan 8.270 nan 0.000 0.499 36 S N 0.486 116.173 115.700 -0.021 0.000 2.498 36 S HA 0.420 4.890 4.470 0.000 0.000 0.317 36 S C 0.142 174.708 174.600 -0.056 0.000 1.090 36 S CA -0.746 57.432 58.200 -0.038 0.000 1.089 36 S CB 2.306 65.479 63.200 -0.046 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.346 125.190 119.914 -0.116 0.000 2.258 37 V HA 0.198 4.318 4.120 0.000 0.000 0.258 37 V C 0.033 175.961 176.094 -0.277 0.000 1.121 37 V CA -0.471 61.717 62.300 -0.187 0.000 0.942 37 V CB -0.281 31.375 31.823 -0.279 0.000 1.170 37 V HN 0.684 nan 8.190 nan 0.000 0.487 38 K N 5.031 125.352 120.400 -0.132 0.000 2.258 38 K HA 0.530 4.850 4.320 0.000 0.000 0.284 38 K C -0.686 175.857 176.600 -0.094 0.000 1.051 38 K CA -0.544 55.650 56.287 -0.155 0.000 0.923 38 K CB 1.497 34.007 32.500 0.017 0.000 1.046 38 K HN 0.327 nan 8.250 nan 0.000 0.474 39 I N 4.942 125.328 120.570 -0.307 0.000 2.337 39 I HA 0.237 4.407 4.170 0.000 0.000 0.285 39 I C -0.517 175.516 176.117 -0.141 0.000 1.041 39 I CA -0.564 60.636 61.300 -0.165 0.000 1.199 39 I CB -0.380 37.369 38.000 -0.419 0.000 1.370 39 I HN 0.434 nan 8.210 nan 0.000 0.470 40 F N 3.539 123.472 119.950 -0.028 0.000 2.403 40 F HA 0.368 4.895 4.527 0.000 0.000 0.326 40 F C 0.887 176.697 175.800 0.017 0.000 1.081 40 F CA -0.833 57.160 58.000 -0.011 0.000 1.041 40 F CB 0.661 39.655 39.000 -0.011 0.000 1.234 40 F HN 0.313 nan 8.300 nan 0.000 0.503 41 D N 0.970 121.490 120.400 0.200 0.000 2.280 41 D HA 0.369 5.009 4.640 0.000 0.000 0.236 41 D C -1.088 175.270 176.300 0.097 0.000 1.082 41 D CA -0.149 53.920 54.000 0.115 0.000 0.834 41 D CB 1.483 42.327 40.800 0.072 0.000 1.100 41 D HN 0.221 nan 8.370 nan 0.000 0.486 42 V N 6.162 126.109 119.914 0.055 0.000 2.225 42 V HA 0.314 4.434 4.120 0.000 0.000 0.264 42 V C 0.358 176.459 176.094 0.013 0.000 1.067 42 V CA -0.573 61.746 62.300 0.031 0.000 0.903 42 V CB 0.201 32.029 31.823 0.009 0.000 1.136 42 V HN 0.353 nan 8.190 nan 0.000 0.456 43 R N 3.933 124.442 120.500 0.016 0.000 2.215 43 R HA 0.446 4.786 4.340 0.000 0.000 0.336 43 R C 0.196 176.499 176.300 0.005 0.000 0.996 43 R CA -0.278 55.826 56.100 0.006 0.000 0.847 43 R CB 0.551 30.856 30.300 0.008 0.000 1.127 43 R HN 0.678 nan 8.270 nan 0.000 0.465 44 N N 1.670 120.370 118.700 -0.001 0.000 3.002 44 N HA -0.151 4.589 4.740 0.000 0.000 0.229 44 N C 0.699 176.207 175.510 -0.003 0.000 0.927 44 N CA 1.208 54.257 53.050 -0.002 0.000 0.980 44 N CB -0.985 37.502 38.487 0.000 0.000 1.077 44 N HN 0.947 nan 8.380 nan 0.000 0.572 45 G N -1.177 107.621 108.800 -0.004 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 0.280 175.178 174.900 -0.002 0.000 0.990 45 G CA 0.504 45.599 45.100 -0.007 0.000 0.639 45 G HN 0.925 nan 8.290 nan 0.000 0.514 46 G N 0.367 109.172 108.800 0.007 0.000 2.322 46 G HA2 0.567 4.527 3.960 0.000 0.000 0.309 46 G HA3 0.567 4.527 3.960 0.000 0.000 0.309 46 G C 0.044 174.967 174.900 0.037 0.000 1.121 46 G CA -0.279 44.831 45.100 0.017 0.000 0.886 46 G HN 0.444 nan 8.290 nan 0.000 0.447 47 Q N 0.759 120.588 119.800 0.048 0.000 2.314 47 Q HA 0.454 4.794 4.340 0.000 0.000 0.258 47 Q C -0.467 175.630 176.000 0.162 0.000 0.954 47 Q CA 0.332 56.201 55.803 0.110 0.000 0.890 47 Q CB 1.757 30.535 28.738 0.068 0.000 1.210 47 Q HN 0.475 nan 8.270 nan 0.000 0.410 48 I N 3.373 124.069 120.570 0.210 0.000 2.586 48 I HA 0.072 4.242 4.170 0.000 0.000 0.281 48 I C -0.775 175.344 176.117 0.005 0.000 1.145 48 I CA -0.783 60.581 61.300 0.107 0.000 1.073 48 I CB 1.339 39.369 38.000 0.051 0.000 1.238 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 L N 6.849 127.960 121.223 -0.186 0.000 2.517 49 L HA 0.104 4.444 4.340 0.000 0.000 0.294 49 L C 0.377 177.065 176.870 -0.303 0.000 1.264 49 L CA 1.417 55.911 54.840 -0.576 0.000 0.839 49 L CB 0.272 41.956 42.059 -0.626 0.000 1.098 49 L HN 0.616 nan 8.230 nan 0.000 0.525 50 I N 1.414 121.784 120.570 -0.333 0.000 4.983 50 I HA 0.435 4.605 4.170 0.000 0.000 0.346 50 I C 0.008 176.007 176.117 -0.197 0.000 1.261 50 I CA 0.417 61.609 61.300 -0.181 0.000 1.406 50 I CB 0.407 38.352 38.000 -0.093 0.000 1.529 50 I HN 0.708 nan 8.210 nan 0.000 0.524 51 A N 0.830 123.466 122.820 -0.308 0.000 2.586 51 A HA 0.382 4.702 4.320 0.000 0.000 0.296 51 A C -1.946 175.428 177.584 -0.349 0.000 1.040 51 A CA -0.479 51.388 52.037 -0.283 0.000 0.701 51 A CB 1.172 19.998 19.000 -0.291 0.000 1.277 51 A HN 0.055 nan 8.150 nan 0.000 0.413 52 D N 2.951 123.184 120.400 -0.279 0.000 2.434 52 D HA 0.338 4.978 4.640 0.000 0.000 0.275 52 D C -0.581 175.549 176.300 -0.283 0.000 1.172 52 D CA -0.166 53.673 54.000 -0.269 0.000 0.916 52 D CB 0.350 41.038 40.800 -0.187 0.000 1.041 52 D HN 0.531 nan 8.370 nan 0.000 0.501 53 L N 3.192 124.145 121.223 -0.451 0.000 2.600 53 L HA 0.274 4.614 4.340 0.000 0.000 0.278 53 L C 1.060 177.706 176.870 -0.374 0.000 1.139 53 L CA 0.213 54.693 54.840 -0.599 0.000 0.933 53 L CB 0.053 41.264 42.059 -1.412 0.000 1.266 53 L HN 0.058 nan 8.230 nan 0.000 0.471 54 R N 1.960 122.367 120.500 -0.154 0.000 2.474 54 R HA 0.587 4.927 4.340 0.000 0.000 0.295 54 R C 0.699 177.026 176.300 0.045 0.000 0.980 54 R CA 0.124 56.200 56.100 -0.040 0.000 0.934 54 R CB 1.740 32.017 30.300 -0.038 0.000 1.101 54 R HN 0.825 nan 8.270 nan 0.000 0.469 55 G N 1.689 110.502 108.800 0.022 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 -0.612 174.135 174.900 -0.255 0.000 0.664 55 G CA -0.458 44.600 45.100 -0.071 0.000 0.907 55 G HN 0.518 nan 8.290 nan 0.000 0.689 56 H N 0.768 119.852 119.070 0.025 0.000 2.457 56 H HA 0.350 4.906 4.556 0.000 0.000 0.335 56 H C 0.380 175.678 175.328 -0.050 0.000 1.115 56 H CA -0.268 55.762 56.048 -0.030 0.000 1.219 56 H CB 2.005 31.737 29.762 -0.049 0.000 1.471 56 H HN 0.231 nan 8.280 nan 0.000 0.491 57 E N 1.883 122.113 120.200 0.050 0.000 2.418 57 E HA 0.048 4.398 4.350 0.000 0.000 0.197 57 E C 0.862 177.470 176.600 0.014 0.000 1.026 57 E CA 0.241 56.646 56.400 0.007 0.000 0.862 57 E CB 0.520 30.206 29.700 -0.024 0.000 0.799 57 E HN 0.638 nan 8.360 nan 0.000 0.518 58 G N 1.438 110.246 108.800 0.013 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 -2.882 171.926 174.900 -0.153 0.000 1.355 58 G CA -1.487 43.616 45.100 0.004 0.000 0.903 58 G HN -0.239 nan 8.290 nan 0.000 0.474 59 P HA 0.083 nan 4.420 nan 0.000 0.266 59 P C 0.030 176.851 177.300 -0.800 0.000 1.193 59 P CA 0.036 62.820 63.100 -0.526 0.000 0.770 59 P CB 1.010 32.301 31.700 -0.681 0.000 0.836 60 V N 3.588 123.152 119.914 -0.584 0.000 2.607 60 V HA 0.092 4.212 4.120 0.000 0.000 0.289 60 V C 1.180 176.983 176.094 -0.484 0.000 1.053 60 V CA 0.129 62.102 62.300 -0.545 0.000 0.996 60 V CB 0.658 32.310 31.823 -0.285 0.000 0.995 60 V HN 0.720 nan 8.190 nan 0.000 0.476 61 W N 1.283 122.466 121.300 -0.196 0.000 3.049 61 W HA 0.215 4.875 4.660 0.000 0.000 0.286 61 W C 1.177 177.705 176.519 0.014 0.000 1.008 61 W CA -0.197 57.018 57.345 -0.216 0.000 1.886 61 W CB 0.199 29.562 29.460 -0.161 0.000 1.229 61 W HN 0.405 nan 8.180 nan 0.000 0.524 62 Q N -0.043 119.944 119.800 0.311 0.000 2.252 62 Q HA 0.572 4.912 4.340 0.000 0.000 0.256 62 Q C -1.320 174.758 176.000 0.129 0.000 1.020 62 Q CA -0.573 55.366 55.803 0.226 0.000 0.913 62 Q CB 2.562 31.423 28.738 0.205 0.000 1.286 62 Q HN -0.179 nan 8.270 nan 0.000 0.480 63 V N 0.242 120.228 119.914 0.119 0.000 2.969 63 V HA 0.787 4.907 4.120 0.000 0.000 0.304 63 V C -1.589 174.588 176.094 0.138 0.000 1.192 63 V CA -0.685 61.671 62.300 0.093 0.000 0.962 63 V CB 1.953 33.815 31.823 0.065 0.000 1.045 63 V HN 0.815 nan 8.190 nan 0.000 0.428 64 A N 2.975 125.886 122.820 0.153 0.000 2.455 64 A HA 0.831 5.151 4.320 0.000 0.000 0.300 64 A C -1.867 176.001 177.584 0.472 0.000 1.040 64 A CA -0.525 51.705 52.037 0.322 0.000 0.697 64 A CB 1.116 20.299 19.000 0.305 0.000 1.265 64 A HN 0.754 nan 8.150 nan 0.000 0.407 65 W N 1.882 123.399 121.300 0.361 0.000 2.338 65 W HA 0.558 5.218 4.660 0.000 0.000 0.307 65 W C 0.693 177.190 176.519 -0.036 0.000 1.167 65 W CA 0.614 58.096 57.345 0.230 0.000 1.208 65 W CB 1.559 31.108 29.460 0.148 0.000 1.228 65 W HN 0.957 nan 8.180 nan 0.000 0.499 66 A N 2.851 125.546 122.820 -0.208 0.000 2.327 66 A HA 0.126 4.446 4.320 0.000 0.000 0.255 66 A C -0.195 177.161 177.584 -0.379 0.000 1.099 66 A CA -0.369 51.058 52.037 -1.017 0.000 0.801 66 A CB 0.046 18.219 19.000 -1.379 0.000 1.062 66 A HN 0.662 nan 8.150 nan 0.000 0.496 67 H N 1.929 120.661 119.070 -0.564 0.000 2.819 67 H HA 0.134 4.690 4.556 0.000 0.000 0.303 67 H C -1.521 173.697 175.328 -0.183 0.000 1.058 67 H CA -1.592 54.230 56.048 -0.377 0.000 1.471 67 H CB 1.058 30.602 29.762 -0.363 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 1.579 179.007 177.300 0.214 0.000 1.144 68 P CA 1.245 64.347 63.100 0.002 0.000 0.808 68 P CB -0.080 31.611 31.700 -0.015 0.000 0.763 69 M N -1.661 118.277 119.600 0.562 0.000 2.446 69 M HA -0.140 4.340 4.480 0.000 0.000 0.263 69 M C 0.330 176.712 176.300 0.138 0.000 1.066 69 M CA 1.616 57.111 55.300 0.325 0.000 1.087 69 M CB -0.271 32.420 32.600 0.152 0.000 1.406 69 M HN -0.172 nan 8.290 nan 0.000 0.459 70 Y N 0.511 120.818 120.300 0.013 0.000 2.751 70 Y HA 0.545 5.095 4.550 0.000 0.000 0.289 70 Y C 1.105 176.982 175.900 -0.038 0.000 1.110 70 Y CA -0.248 57.828 58.100 -0.041 0.000 1.251 70 Y CB -0.497 37.892 38.460 -0.119 0.000 1.178 70 Y HN 0.441 nan 8.280 nan 0.000 0.540 71 G N 1.251 110.125 108.800 0.124 0.000 2.488 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 71 G C -0.418 174.538 174.900 0.094 0.000 1.209 71 G CA -0.475 44.666 45.100 0.067 0.000 0.929 71 G HN 0.404 nan 8.290 nan 0.000 0.578 72 N N 0.330 119.067 118.700 0.063 0.000 2.623 72 N HA 0.592 5.332 4.740 0.000 0.000 0.256 72 N C -0.703 174.907 175.510 0.167 0.000 1.045 72 N CA -0.403 52.751 53.050 0.173 0.000 0.863 72 N CB 1.165 39.748 38.487 0.160 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 0.223 0.000 2.740 73 I HA 0.553 4.723 4.170 0.000 0.000 0.303 73 I C -1.021 175.214 176.117 0.196 0.000 1.044 73 I CA -1.055 60.364 61.300 0.199 0.000 1.064 73 I CB 2.052 40.072 38.000 0.034 0.000 1.249 73 I HN 0.242 nan 8.210 nan 0.000 0.433 74 L N 4.522 125.885 121.223 0.232 0.000 2.505 74 L HA 0.865 5.205 4.340 0.000 0.000 0.266 74 L C -1.273 175.794 176.870 0.329 0.000 0.954 74 L CA -0.058 54.803 54.840 0.034 0.000 0.852 74 L CB 1.750 43.478 42.059 -0.552 0.000 1.282 74 L HN 0.720 nan 8.230 nan 0.000 0.403 75 A N 2.805 125.814 122.820 0.314 0.000 2.355 75 A HA 0.950 5.270 4.320 0.000 0.000 0.324 75 A C -0.829 176.840 177.584 0.143 0.000 1.117 75 A CA 0.009 52.159 52.037 0.189 0.000 0.785 75 A CB 1.590 20.588 19.000 -0.003 0.000 1.254 75 A HN 0.990 nan 8.150 nan 0.000 0.453 76 S N 0.007 115.807 115.700 0.167 0.000 2.575 76 S HA 0.630 5.100 4.470 0.000 0.000 0.278 76 S C -0.151 174.457 174.600 0.012 0.000 1.139 76 S CA -0.309 57.970 58.200 0.132 0.000 0.954 76 S CB 0.365 63.736 63.200 0.286 0.000 1.054 76 S HN 1.826 nan 8.310 nan 0.000 0.483 77 C N 0.828 120.082 119.300 -0.077 0.000 2.380 77 C HA 1.019 5.479 4.460 0.000 0.000 0.393 77 C C 0.392 175.211 174.990 -0.285 0.000 1.284 77 C CA -0.292 58.650 59.018 -0.126 0.000 2.033 77 C CB 0.959 28.669 27.740 -0.050 0.000 2.165 77 C HN 1.250 nan 8.230 nan 0.000 0.540 78 S N -2.207 113.351 115.700 -0.237 0.000 2.655 78 S HA 0.372 4.842 4.470 0.000 0.000 0.266 78 S C -0.634 173.882 174.600 -0.139 0.000 1.149 78 S CA -0.310 57.652 58.200 -0.397 0.000 0.818 78 S CB 0.554 63.338 63.200 -0.694 0.000 1.130 78 S HN 1.171 nan 8.310 nan 0.000 0.476 79 Y N 1.884 121.928 120.300 -0.427 0.000 2.583 79 Y HA 0.162 4.712 4.550 0.000 0.000 0.293 79 Y C 1.608 177.484 175.900 -0.040 0.000 1.157 79 Y CA 1.717 59.775 58.100 -0.071 0.000 1.315 79 Y CB -0.068 38.308 38.460 -0.139 0.000 1.021 79 Y HN 0.724 nan 8.280 nan 0.000 0.536 80 D N -0.248 120.056 120.400 -0.161 0.000 2.336 80 D HA -0.085 4.555 4.640 0.000 0.000 0.229 80 D C 0.688 176.901 176.300 -0.144 0.000 1.061 80 D CA 0.359 54.263 54.000 -0.160 0.000 0.875 80 D CB -0.305 40.482 40.800 -0.023 0.000 0.904 80 D HN 0.448 nan 8.370 nan 0.000 0.525 81 R N -1.365 119.057 120.500 -0.131 0.000 3.977 81 R HA -0.177 4.163 4.340 0.000 0.000 0.428 81 R C -0.113 176.136 176.300 -0.087 0.000 1.079 81 R CA 1.368 57.414 56.100 -0.089 0.000 1.269 81 R CB -1.799 28.438 30.300 -0.104 0.000 1.856 81 R HN 0.285 nan 8.270 nan 0.000 0.551 82 K N 0.431 120.791 120.400 -0.067 0.000 2.208 82 K HA 0.680 5.000 4.320 0.000 0.000 0.247 82 K C -0.714 175.871 176.600 -0.025 0.000 0.953 82 K CA -0.798 55.445 56.287 -0.074 0.000 0.837 82 K CB 2.784 35.237 32.500 -0.077 0.000 1.131 82 K HN -0.174 nan 8.250 nan 0.000 0.431 83 V N 3.477 123.345 119.914 -0.076 0.000 2.604 83 V HA 0.499 4.619 4.120 0.000 0.000 0.305 83 V C -0.869 175.120 176.094 -0.176 0.000 1.043 83 V CA -0.753 61.500 62.300 -0.079 0.000 0.888 83 V CB 1.718 33.453 31.823 -0.148 0.000 0.995 83 V HN 0.573 nan 8.190 nan 0.000 0.429 84 I N 5.564 126.023 120.570 -0.184 0.000 2.569 84 I HA 0.550 4.720 4.170 0.000 0.000 0.296 84 I C -0.813 174.923 176.117 -0.634 0.000 1.028 84 I CA -0.598 60.365 61.300 -0.562 0.000 1.082 84 I CB 2.173 39.589 38.000 -0.973 0.000 1.264 84 I HN 0.359 nan 8.210 nan 0.000 0.429 85 I N 4.335 124.485 120.570 -0.699 0.000 2.382 85 I HA 0.258 4.428 4.170 0.000 0.000 0.286 85 I C -1.458 174.444 176.117 -0.359 0.000 1.002 85 I CA -0.425 60.643 61.300 -0.387 0.000 1.135 85 I CB 1.013 38.863 38.000 -0.251 0.000 1.288 85 I HN 0.459 nan 8.210 nan 0.000 0.448 86 W N 6.070 127.432 121.300 0.104 0.000 2.294 86 W HA 0.643 5.303 4.660 0.000 0.000 0.314 86 W C 0.418 177.102 176.519 0.276 0.000 1.044 86 W CA -0.679 56.786 57.345 0.200 0.000 1.284 86 W CB 0.451 30.061 29.460 0.251 0.000 1.231 86 W HN 0.425 nan 8.180 nan 0.000 0.419 87 R N 1.698 122.376 120.500 0.296 0.000 2.584 87 R HA 0.488 4.828 4.340 0.000 0.000 0.253 87 R C -0.576 175.539 176.300 -0.309 0.000 1.251 87 R CA -0.379 55.750 56.100 0.049 0.000 1.129 87 R CB 0.740 31.059 30.300 0.031 0.000 1.239 87 R HN 0.600 nan 8.270 nan 0.000 0.595 88 E N 0.050 119.960 120.200 -0.485 0.000 2.343 88 E HA 0.143 4.493 4.350 0.000 0.000 0.286 88 E C -1.801 174.558 176.600 -0.402 0.000 0.915 88 E CA -0.315 55.594 56.400 -0.818 0.000 0.784 88 E CB 1.374 30.156 29.700 -1.531 0.000 1.251 88 E HN 0.603 nan 8.360 nan 0.000 0.407 89 E N 4.217 124.242 120.200 -0.292 0.000 2.873 89 E HA 0.273 4.623 4.350 0.000 0.000 0.232 89 E C -0.580 175.947 176.600 -0.122 0.000 1.123 89 E CA -0.555 55.752 56.400 -0.155 0.000 0.809 89 E CB 0.681 30.329 29.700 -0.087 0.000 1.366 89 E HN 0.546 nan 8.360 nan 0.000 0.400 90 N N 1.405 120.033 118.700 -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 1.272 54.280 53.050 -0.070 0.000 0.760 90 N CB -0.890 37.572 38.487 -0.042 0.000 1.108 90 N HN 0.894 nan 8.380 nan 0.000 0.555 91 G N -2.092 106.646 108.800 -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 0.324 45.413 45.100 -0.020 0.000 0.644 91 G HN 0.407 nan 8.290 nan 0.000 0.508 92 T N 1.366 115.857 114.554 -0.106 0.000 3.474 92 T HA 0.276 4.626 4.350 0.000 0.000 0.270 92 T C 0.063 174.708 174.700 -0.092 0.000 1.079 92 T CA -0.041 62.026 62.100 -0.054 0.000 1.110 92 T CB -0.437 68.400 68.868 -0.052 0.000 1.087 92 T HN 0.327 nan 8.240 nan 0.000 0.784 93 W N 3.429 124.753 121.300 0.041 0.000 1.836 93 W HA 0.242 4.902 4.660 0.000 0.000 0.449 93 W C 0.743 177.326 176.519 0.106 0.000 0.787 93 W CA -0.732 56.648 57.345 0.057 0.000 1.729 93 W CB -0.088 29.367 29.460 -0.009 0.000 1.802 93 W HN 0.513 nan 8.180 nan 0.000 0.257 94 E N 1.560 121.925 120.200 0.276 0.000 2.232 94 E HA 0.249 4.599 4.350 0.000 0.000 0.264 94 E C -0.239 176.549 176.600 0.314 0.000 0.973 94 E CA -1.242 55.318 56.400 0.267 0.000 0.849 94 E CB 1.467 31.251 29.700 0.140 0.000 1.198 94 E HN 0.089 nan 8.360 nan 0.000 0.407 95 K N 0.343 120.886 120.400 0.240 0.000 2.227 95 K HA 0.188 4.508 4.320 0.000 0.000 0.280 95 K C 0.328 176.932 176.600 0.006 0.000 1.041 95 K CA -0.193 56.116 56.287 0.036 0.000 0.905 95 K CB 1.080 33.392 32.500 -0.313 0.000 1.068 95 K HN 0.512 nan 8.250 nan 0.000 0.470 96 S N 2.135 117.855 115.700 0.033 0.000 2.501 96 S HA -0.023 4.447 4.470 0.000 0.000 0.220 96 S C 0.156 174.838 174.600 0.137 0.000 0.997 96 S CA 0.202 58.462 58.200 0.099 0.000 0.919 96 S CB -0.433 62.860 63.200 0.155 0.000 0.778 96 S HN 0.897 nan 8.310 nan 0.000 0.523 97 H N 0.030 119.020 119.070 -0.134 0.000 3.064 97 H HA 0.664 5.220 4.556 0.000 0.000 0.352 97 H C -1.557 173.574 175.328 -0.328 0.000 1.260 97 H CA -0.622 55.300 56.048 -0.211 0.000 1.160 97 H CB 1.649 31.186 29.762 -0.376 0.000 1.879 97 H HN 0.231 nan 8.280 nan 0.000 0.544 98 E N 2.074 121.617 120.200 -1.094 0.000 2.393 98 E HA 0.286 4.636 4.350 0.000 0.000 0.273 98 E C -1.765 174.338 176.600 -0.828 0.000 0.918 98 E CA -0.840 55.091 56.400 -0.782 0.000 0.773 98 E CB 1.808 31.214 29.700 -0.490 0.000 1.275 98 E HN 0.681 nan 8.360 nan 0.000 0.451 99 H N 1.645 120.397 119.070 -0.530 0.000 3.224 99 H HA 0.455 5.011 4.556 0.000 0.000 0.331 99 H C -1.981 173.216 175.328 -0.218 0.000 1.002 99 H CA -0.112 55.745 56.048 -0.319 0.000 1.473 99 H CB 1.470 31.102 29.762 -0.217 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 -0.585 0.000 3.154 100 A HA 0.337 4.657 4.320 0.000 0.000 0.310 100 A C 1.372 178.693 177.584 -0.438 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 -0.241 0.000 1.084 100 A HN 0.761 nan 8.150 nan 0.000 0.549 101 G N -0.745 107.622 108.800 -0.720 0.000 2.920 101 G HA2 0.138 4.098 3.960 0.000 0.000 0.208 101 G HA3 0.138 4.098 3.960 0.000 0.000 0.208 101 G C 0.481 175.525 174.900 0.241 0.000 1.159 101 G CA 0.188 45.166 45.100 -0.203 0.000 0.784 101 G HN 0.742 nan 8.290 nan 0.000 0.535 102 H N -0.659 118.360 119.070 -0.085 0.000 2.569 102 H HA 0.210 4.766 4.556 0.000 0.000 0.357 102 H C 0.002 175.293 175.328 -0.063 0.000 1.153 102 H CA -1.056 54.965 56.048 -0.046 0.000 1.193 102 H CB 2.420 32.168 29.762 -0.024 0.000 1.602 102 H HN -0.026 nan 8.280 nan 0.000 0.523 103 D N 0.744 121.179 120.400 0.059 0.000 2.213 103 D HA 0.002 4.642 4.640 0.000 0.000 0.205 103 D C 0.281 176.578 176.300 -0.005 0.000 0.961 103 D CA 0.847 54.850 54.000 0.005 0.000 0.853 103 D CB 0.425 41.218 40.800 -0.012 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 0.023 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 65.181 63.200 0.044 0.000 1.133 104 S HN 0.244 nan 8.310 nan 0.000 0.541 105 S N 0.190 115.921 115.700 0.051 0.000 2.549 105 S HA 0.090 4.560 4.470 0.000 0.000 0.278 105 S C -0.233 174.474 174.600 0.178 0.000 1.344 105 S CA -0.462 57.834 58.200 0.160 0.000 1.025 105 S CB -0.131 63.412 63.200 0.572 0.000 0.851 105 S HN 0.445 nan 8.310 nan 0.000 0.530 106 V N 3.775 123.813 119.914 0.207 0.000 2.266 106 V HA 0.252 4.372 4.120 0.000 0.000 0.271 106 V C 1.129 177.343 176.094 0.200 0.000 1.032 106 V CA -0.813 61.563 62.300 0.127 0.000 0.806 106 V CB 0.148 31.971 31.823 0.000 0.000 1.052 106 V HN 0.951 nan 8.190 nan 0.000 0.449 107 N N 1.836 120.571 118.700 0.058 0.000 2.258 107 N HA -0.104 4.636 4.740 0.000 0.000 0.187 107 N C 0.798 176.306 175.510 -0.004 0.000 1.012 107 N CA 1.210 54.199 53.050 -0.103 0.000 0.870 107 N CB 0.361 38.714 38.487 -0.223 0.000 0.977 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.763 114.940 115.700 0.004 0.000 2.567 108 S HA 0.533 5.003 4.470 0.000 0.000 0.270 108 S C -1.386 173.191 174.600 -0.039 0.000 1.152 108 S CA -0.748 57.461 58.200 0.015 0.000 0.835 108 S CB 1.601 64.809 63.200 0.014 0.000 1.115 108 S HN -0.171 nan 8.310 nan 0.000 0.459 109 V N 1.007 120.901 119.914 -0.033 0.000 3.159 109 V HA 0.895 5.015 4.120 0.000 0.000 0.308 109 V C -0.540 175.517 176.094 -0.062 0.000 1.190 109 V CA -0.613 61.616 62.300 -0.118 0.000 1.037 109 V CB 1.730 33.438 31.823 -0.191 0.000 1.060 109 V HN 1.172 nan 8.190 nan 0.000 0.437 110 C N 1.052 120.283 119.300 -0.116 0.000 3.289 110 C HA 0.622 5.082 4.460 0.000 0.000 0.354 110 C C -2.227 172.745 174.990 -0.030 0.000 1.201 110 C CA -0.833 58.224 59.018 0.065 0.000 1.199 110 C CB 1.106 29.031 27.740 0.308 0.000 1.511 110 C HN 0.924 nan 8.230 nan 0.000 0.506 111 W N 2.883 124.201 121.300 0.029 0.000 2.570 111 W HA 0.642 5.302 4.660 0.000 0.000 0.337 111 W C 0.373 176.365 176.519 -0.879 0.000 1.067 111 W CA -0.211 56.975 57.345 -0.265 0.000 1.229 111 W CB 1.379 30.727 29.460 -0.186 0.000 1.355 111 W HN 1.016 nan 8.180 nan 0.000 0.555 112 A N 3.796 125.936 122.820 -1.133 0.000 2.371 112 A HA 0.482 4.802 4.320 0.000 0.000 0.257 112 A C -2.314 174.728 177.584 -0.904 0.000 1.089 112 A CA -1.339 49.505 52.037 -1.989 0.000 0.794 112 A CB -0.383 17.448 19.000 -1.949 0.000 1.029 112 A HN 0.409 nan 8.150 nan 0.000 0.488 113 P HA -0.111 nan 4.420 nan 0.000 0.259 113 P C 0.851 177.804 177.300 -0.579 0.000 1.163 113 P CA 0.628 63.371 63.100 -0.596 0.000 0.760 113 P CB 0.214 31.449 31.700 -0.775 0.000 0.762 114 H N 2.851 121.685 119.070 -0.395 0.000 2.523 114 H HA -0.231 4.325 4.556 0.000 0.000 0.296 114 H C 0.536 175.718 175.328 -0.243 0.000 1.106 114 H CA 1.817 57.655 56.048 -0.350 0.000 1.230 114 H CB -0.523 28.929 29.762 -0.517 0.000 1.359 114 H HN 0.399 nan 8.280 nan 0.000 0.552 115 D N 0.824 120.746 120.400 -0.796 0.000 2.162 115 D HA -0.092 4.548 4.640 0.000 0.000 0.203 115 D C 2.169 178.384 176.300 -0.142 0.000 0.967 115 D CA 0.745 54.443 54.000 -0.503 0.000 0.840 115 D CB -0.583 39.879 40.800 -0.562 0.000 0.972 115 D HN 0.585 nan 8.370 nan 0.000 0.482 116 Y N 1.023 121.138 120.300 -0.308 0.000 2.315 116 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 116 Y C 1.904 177.794 175.900 -0.017 0.000 1.154 116 Y CA 0.241 58.258 58.100 -0.138 0.000 1.229 116 Y CB 0.235 38.624 38.460 -0.118 0.000 0.980 116 Y HN 0.065 nan 8.280 nan 0.000 0.540 117 G N 0.153 109.032 108.800 0.131 0.000 2.217 117 G HA2 -0.087 3.873 3.960 0.000 0.000 0.173 117 G HA3 -0.087 3.873 3.960 0.000 0.000 0.173 117 G C -1.681 173.334 174.900 0.191 0.000 1.324 117 G CA -0.472 44.760 45.100 0.220 0.000 1.225 117 G HN -0.012 nan 8.290 nan 0.000 0.494 118 L N 1.481 122.835 121.223 0.219 0.000 2.581 118 L HA 0.726 5.066 4.340 0.000 0.000 0.241 118 L C -0.419 176.626 176.870 0.292 0.000 1.265 118 L CA -0.486 54.363 54.840 0.015 0.000 0.954 118 L CB 0.107 42.194 42.059 0.046 0.000 1.269 118 L HN 0.439 nan 8.230 nan 0.000 0.475 119 I N 2.212 122.917 120.570 0.225 0.000 2.392 119 I HA 0.361 4.531 4.170 0.000 0.000 0.295 119 I C -0.805 175.441 176.117 0.215 0.000 0.985 119 I CA -0.786 60.668 61.300 0.258 0.000 1.221 119 I CB 1.881 39.997 38.000 0.194 0.000 1.366 119 I HN 0.284 nan 8.210 nan 0.000 0.467 120 L N 6.167 127.451 121.223 0.103 0.000 2.362 120 L HA 0.767 5.107 4.340 0.000 0.000 0.275 120 L C -0.440 176.334 176.870 -0.161 0.000 0.998 120 L CA -0.173 54.501 54.840 -0.277 0.000 0.820 120 L CB 1.547 43.137 42.059 -0.782 0.000 1.270 120 L HN 0.681 nan 8.230 nan 0.000 0.415 121 A N 4.261 127.032 122.820 -0.081 0.000 2.304 121 A HA 0.738 5.058 4.320 0.000 0.000 0.323 121 A C -0.990 176.430 177.584 -0.274 0.000 1.195 121 A CA -0.428 51.475 52.037 -0.224 0.000 0.826 121 A CB 0.630 19.418 19.000 -0.352 0.000 1.184 121 A HN 0.770 nan 8.150 nan 0.000 0.496 122 C N 1.709 120.832 119.300 -0.296 0.000 2.431 122 C HA 0.771 5.231 4.460 0.000 0.000 0.321 122 C C 0.712 175.612 174.990 -0.149 0.000 1.202 122 C CA -0.772 58.104 59.018 -0.237 0.000 1.398 122 C CB 1.053 28.615 27.740 -0.297 0.000 2.047 122 C HN 1.079 nan 8.230 nan 0.000 0.465 123 G N 2.139 110.876 108.800 -0.106 0.000 2.370 123 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 123 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 123 G C -0.023 174.892 174.900 0.025 0.000 1.162 123 G CA 0.025 45.102 45.100 -0.039 0.000 0.922 123 G HN 0.937 nan 8.290 nan 0.000 0.454 124 S N 0.881 116.677 115.700 0.159 0.000 2.666 124 S HA 0.467 4.937 4.470 0.000 0.000 0.279 124 S C 1.387 176.009 174.600 0.037 0.000 1.149 124 S CA 0.326 58.633 58.200 0.180 0.000 1.020 124 S CB 1.595 65.056 63.200 0.436 0.000 1.127 124 S HN 0.587 nan 8.310 nan 0.000 0.537 125 S N -0.514 115.211 115.700 0.040 0.000 2.524 125 S HA 0.093 4.563 4.470 0.000 0.000 0.215 125 S C 0.782 175.372 174.600 -0.017 0.000 0.986 125 S CA 0.533 58.722 58.200 -0.018 0.000 0.911 125 S CB -0.790 62.435 63.200 0.042 0.000 0.805 125 S HN 0.803 nan 8.310 nan 0.000 0.501 126 D N 0.244 120.643 120.400 -0.002 0.000 2.355 126 D HA 0.248 4.888 4.640 0.000 0.000 0.218 126 D C 1.270 177.544 176.300 -0.043 0.000 1.004 126 D CA 0.813 54.800 54.000 -0.021 0.000 0.880 126 D CB -0.519 40.263 40.800 -0.030 0.000 0.911 126 D HN 0.388 nan 8.370 nan 0.000 0.528 127 G N -1.053 107.718 108.800 -0.048 0.000 2.140 127 G HA2 0.050 4.010 3.960 0.000 0.000 0.211 127 G HA3 0.050 4.010 3.960 0.000 0.000 0.211 127 G C 0.249 175.111 174.900 -0.063 0.000 1.013 127 G CA -0.049 45.032 45.100 -0.031 0.000 0.705 127 G HN 0.795 nan 8.290 nan 0.000 0.508 128 A N -0.743 121.998 122.820 -0.132 0.000 2.468 128 A HA 0.989 5.309 4.320 0.000 0.000 0.270 128 A C -0.252 177.225 177.584 -0.179 0.000 1.217 128 A CA -0.748 51.146 52.037 -0.239 0.000 0.908 128 A CB 1.290 19.989 19.000 -0.500 0.000 1.423 128 A HN 0.947 nan 8.150 nan 0.000 0.459 129 I N 1.033 121.490 120.570 -0.189 0.000 2.654 129 I HA 0.172 4.342 4.170 0.000 0.000 0.282 129 I C -0.214 175.878 176.117 -0.041 0.000 1.258 129 I CA -0.151 61.096 61.300 -0.088 0.000 1.088 129 I CB 2.040 39.849 38.000 -0.319 0.000 1.316 129 I HN 0.752 nan 8.210 nan 0.000 0.448 130 S N 6.742 122.537 115.700 0.159 0.000 2.646 130 S HA 0.839 5.309 4.470 0.000 0.000 0.276 130 S C -0.621 173.856 174.600 -0.205 0.000 1.222 130 S CA -0.696 57.538 58.200 0.058 0.000 1.014 130 S CB 2.204 65.513 63.200 0.182 0.000 0.991 130 S HN 0.513 nan 8.310 nan 0.000 0.533 131 L N 1.742 122.847 121.223 -0.197 0.000 2.529 131 L HA 0.361 4.701 4.340 0.000 0.000 0.260 131 L C -1.010 175.830 176.870 -0.051 0.000 0.997 131 L CA -0.342 54.373 54.840 -0.210 0.000 0.885 131 L CB 1.169 42.998 42.059 -0.383 0.000 1.185 131 L HN 0.600 nan 8.230 nan 0.000 0.442 132 L N 2.678 123.873 121.223 -0.046 0.000 2.385 132 L HA 0.343 4.683 4.340 0.000 0.000 0.281 132 L C 0.287 177.403 176.870 0.411 0.000 1.106 132 L CA 0.090 55.028 54.840 0.164 0.000 0.856 132 L CB 0.540 42.634 42.059 0.058 0.000 1.186 132 L HN 0.489 nan 8.230 nan 0.000 0.453 133 T N 1.594 116.367 114.554 0.365 0.000 2.943 133 T HA 0.367 4.717 4.350 0.000 0.000 0.284 133 T C -0.745 173.994 174.700 0.065 0.000 1.015 133 T CA -0.299 61.958 62.100 0.263 0.000 1.042 133 T CB 1.642 70.622 68.868 0.187 0.000 1.055 133 T HN 0.279 nan 8.240 nan 0.000 0.500 134 Y N 0.941 121.000 120.300 -0.402 0.000 2.420 134 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 134 Y C 0.266 175.848 175.900 -0.529 0.000 1.094 134 Y CA -0.527 56.943 58.100 -1.050 0.000 1.126 134 Y CB 1.157 38.956 38.460 -1.102 0.000 1.217 134 Y HN 0.662 nan 8.280 nan 0.000 0.462 135 T N 2.528 116.374 114.554 -1.179 0.000 2.768 135 T HA 0.337 4.687 4.350 0.000 0.000 0.268 135 T C 1.129 175.217 174.700 -1.020 0.000 0.969 135 T CA -0.160 61.464 62.100 -0.794 0.000 1.008 135 T CB 0.830 69.413 68.868 -0.475 0.000 1.371 135 T HN 0.836 nan 8.240 nan 0.000 0.587 136 G N 0.268 108.741 108.800 -0.546 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 0.738 175.404 174.900 -0.391 0.000 1.198 136 G CA 1.092 45.953 45.100 -0.399 0.000 0.780 136 G HN 0.513 nan 8.290 nan 0.000 0.565 137 E N -0.729 119.286 120.200 -0.308 0.000 3.078 137 E HA 0.341 4.691 4.350 0.000 0.000 0.233 137 E C 1.333 177.916 176.600 -0.029 0.000 0.746 137 E CA -0.145 56.184 56.400 -0.119 0.000 1.490 137 E CB -0.366 29.307 29.700 -0.045 0.000 1.807 137 E HN 0.070 nan 8.360 nan 0.000 0.463 138 G N 1.121 109.987 108.800 0.109 0.000 3.397 138 G HA2 0.025 3.985 3.960 0.000 0.000 0.248 138 G HA3 0.025 3.985 3.960 0.000 0.000 0.248 138 G C -0.139 174.893 174.900 0.221 0.000 1.284 138 G CA 0.174 45.429 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 0.006 0.000 2.342 139 Q HA 0.604 4.944 4.340 0.000 0.000 0.267 139 Q C -1.582 174.281 176.000 -0.228 0.000 1.038 139 Q CA -0.798 54.988 55.803 -0.028 0.000 0.832 139 Q CB 2.156 30.835 28.738 -0.099 0.000 1.323 139 Q HN 0.370 nan 8.270 nan 0.000 0.448 140 W N 1.200 122.422 121.300 -0.129 0.000 2.802 140 W HA 0.320 4.980 4.660 0.000 0.000 0.331 140 W C -0.490 176.016 176.519 -0.021 0.000 1.021 140 W CA -0.463 56.816 57.345 -0.109 0.000 1.259 140 W CB 1.415 30.675 29.460 -0.333 0.000 1.323 140 W HN 0.516 nan 8.180 nan 0.000 0.432 141 E N 1.138 121.438 120.200 0.167 0.000 2.349 141 E HA 0.472 4.822 4.350 0.000 0.000 0.265 141 E C -0.576 176.133 176.600 0.181 0.000 1.064 141 E CA -0.496 55.995 56.400 0.151 0.000 0.886 141 E CB 1.567 31.329 29.700 0.103 0.000 1.036 141 E HN 0.151 nan 8.360 nan 0.000 0.413 142 V N 2.941 122.953 119.914 0.164 0.000 2.383 142 V HA 0.132 4.252 4.120 0.000 0.000 0.261 142 V C -0.597 175.580 176.094 0.139 0.000 0.987 142 V CA -0.778 61.600 62.300 0.131 0.000 0.853 142 V CB 0.243 32.157 31.823 0.152 0.000 1.095 142 V HN 0.563 nan 8.190 nan 0.000 0.461 143 K N 3.008 123.507 120.400 0.166 0.000 2.395 143 K HA 0.184 4.504 4.320 0.000 0.000 0.283 143 K C 0.137 176.814 176.600 0.128 0.000 1.068 143 K CA 0.285 56.699 56.287 0.211 0.000 1.039 143 K CB 0.741 33.483 32.500 0.404 0.000 0.924 143 K HN 0.526 nan 8.250 nan 0.000 0.468 144 K N 3.669 124.140 120.400 0.119 0.000 2.118 144 K HA 0.382 4.702 4.320 0.000 0.000 0.254 144 K C -0.751 175.879 176.600 0.050 0.000 0.961 144 K CA -0.633 55.691 56.287 0.061 0.000 0.876 144 K CB 0.894 33.437 32.500 0.072 0.000 1.077 144 K HN 0.464 nan 8.250 nan 0.000 0.440 145 I N 4.095 124.648 120.570 -0.029 0.000 2.464 145 I HA 0.171 4.341 4.170 0.000 0.000 0.277 145 I C -0.344 175.732 176.117 -0.070 0.000 1.040 145 I CA -0.743 60.544 61.300 -0.022 0.000 1.153 145 I CB 1.240 39.169 38.000 -0.118 0.000 1.274 145 I HN 0.594 nan 8.210 nan 0.000 0.469 146 N N 4.629 123.315 118.700 -0.023 0.000 2.503 146 N HA 0.107 4.847 4.740 0.000 0.000 0.267 146 N C 0.110 175.615 175.510 -0.008 0.000 1.214 146 N CA -0.077 52.947 53.050 -0.044 0.000 0.959 146 N CB 0.641 39.114 38.487 -0.024 0.000 1.142 146 N HN 0.470 nan 8.380 nan 0.000 0.455 147 N N -0.022 118.664 118.700 -0.023 0.000 2.707 147 N HA -0.223 4.517 4.740 0.000 0.000 0.253 147 N C 0.529 176.062 175.510 0.038 0.000 0.998 147 N CA 0.707 53.760 53.050 0.006 0.000 0.751 147 N CB -0.884 37.613 38.487 0.017 0.000 0.920 147 N HN 0.652 nan 8.380 nan 0.000 0.539 148 A N -0.676 122.149 122.820 0.009 0.000 1.929 148 A HA -0.059 4.261 4.320 0.000 0.000 0.216 148 A C 0.737 178.258 177.584 -0.105 0.000 1.176 148 A CA 1.196 53.251 52.037 0.029 0.000 0.628 148 A CB 0.096 18.939 19.000 -0.263 0.000 0.816 148 A HN 0.530 nan 8.150 nan 0.000 0.444 149 H N -2.560 116.539 119.070 0.048 0.000 2.797 149 H HA 0.283 4.839 4.556 0.000 0.000 0.372 149 H C 0.710 176.025 175.328 -0.023 0.000 1.168 149 H CA 0.102 56.158 56.048 0.013 0.000 1.163 149 H CB 1.586 31.317 29.762 -0.052 0.000 1.778 149 H HN 0.138 nan 8.280 nan 0.000 0.551 150 T N 1.712 116.326 114.554 0.099 0.000 2.701 150 T HA -0.021 4.329 4.350 0.000 0.000 0.263 150 T C 1.799 176.506 174.700 0.010 0.000 1.040 150 T CA 1.246 63.371 62.100 0.043 0.000 1.147 150 T CB 0.062 68.955 68.868 0.043 0.000 0.865 150 T HN 0.459 nan 8.240 nan 0.000 0.426 151 I N 0.227 120.774 120.570 -0.038 0.000 4.018 151 I HA 0.406 4.576 4.170 0.000 0.000 0.337 151 I C 1.118 177.142 176.117 -0.154 0.000 1.327 151 I CA -0.255 61.002 61.300 -0.072 0.000 1.100 151 I CB 0.382 38.350 38.000 -0.054 0.000 1.025 151 I HN 0.379 nan 8.210 nan 0.000 0.396 152 G N 0.371 109.075 108.800 -0.161 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 44.547 45.100 -0.186 0.000 0.964 152 G HN 0.043 nan 8.290 nan 0.000 0.531 153 C N 0.333 119.490 119.300 -0.239 0.000 2.626 153 C HA 0.870 5.330 4.460 0.000 0.000 0.310 153 C C 0.761 175.574 174.990 -0.296 0.000 1.191 153 C CA -0.273 58.562 59.018 -0.306 0.000 1.517 153 C CB 1.161 28.825 27.740 -0.126 0.000 2.102 153 C HN 0.767 nan 8.230 nan 0.000 0.479 154 N N 2.231 120.733 118.700 -0.330 0.000 2.503 154 N HA 0.236 4.976 4.740 0.000 0.000 0.210 154 N C 0.121 175.530 175.510 -0.170 0.000 1.077 154 N CA 0.484 53.380 53.050 -0.256 0.000 0.855 154 N CB 0.534 38.856 38.487 -0.275 0.000 1.323 154 N HN 0.844 nan 8.380 nan 0.000 0.452 155 A N 0.871 123.591 122.820 -0.167 0.000 2.355 155 A HA 0.748 5.068 4.320 0.000 0.000 0.324 155 A C -0.850 176.705 177.584 -0.048 0.000 1.117 155 A CA -0.438 51.551 52.037 -0.080 0.000 0.785 155 A CB 1.724 20.683 19.000 -0.069 0.000 1.254 155 A HN -0.100 nan 8.150 nan 0.000 0.453 156 V N 1.163 121.078 119.914 0.002 0.000 2.610 156 V HA 0.572 4.692 4.120 0.000 0.000 0.298 156 V C -0.339 175.801 176.094 0.077 0.000 1.067 156 V CA -0.327 61.971 62.300 -0.003 0.000 0.894 156 V CB 1.570 33.334 31.823 -0.099 0.000 1.015 156 V HN 0.984 nan 8.190 nan 0.000 0.432 157 S N 3.752 119.541 115.700 0.147 0.000 2.536 157 S HA 0.755 5.225 4.470 0.000 0.000 0.287 157 S C -1.541 173.243 174.600 0.307 0.000 1.101 157 S CA -0.435 57.938 58.200 0.287 0.000 0.950 157 S CB 1.144 64.563 63.200 0.364 0.000 1.056 157 S HN 0.522 nan 8.310 nan 0.000 0.481 158 W N 2.796 124.260 121.300 0.274 0.000 2.376 158 W HA 0.637 5.297 4.660 0.000 0.000 0.322 158 W C 0.488 177.005 176.519 -0.003 0.000 1.160 158 W CA -0.402 57.062 57.345 0.198 0.000 1.218 158 W CB 0.948 30.477 29.460 0.116 0.000 1.205 158 W HN 0.808 nan 8.180 nan 0.000 0.559 159 A N 6.174 128.902 122.820 -0.153 0.000 2.401 159 A HA 0.373 4.693 4.320 0.000 0.000 0.259 159 A C -2.037 175.359 177.584 -0.313 0.000 1.103 159 A CA -1.412 49.977 52.037 -1.080 0.000 0.789 159 A CB -0.486 17.744 19.000 -1.282 0.000 1.035 159 A HN 0.425 nan 8.150 nan 0.000 0.491 160 P HA 0.078 nan 4.420 nan 0.000 0.261 160 P C 0.043 177.317 177.300 -0.042 0.000 1.183 160 P CA 0.487 63.538 63.100 -0.082 0.000 0.761 160 P CB 0.329 32.014 31.700 -0.024 0.000 0.785 161 A N 4.427 127.199 122.820 -0.079 0.000 2.540 161 A HA 0.177 4.497 4.320 0.000 0.000 0.264 161 A C 0.318 177.952 177.584 0.083 0.000 1.080 161 A CA 0.122 52.129 52.037 -0.049 0.000 0.776 161 A CB -0.565 18.192 19.000 -0.406 0.000 1.011 161 A HN 0.429 nan 8.150 nan 0.000 0.514 162 V N 5.042 125.093 119.914 0.228 0.000 2.409 162 V HA 0.231 4.351 4.120 0.000 0.000 0.291 162 V C 0.240 176.564 176.094 0.384 0.000 1.020 162 V CA -0.656 61.785 62.300 0.235 0.000 0.848 162 V CB 1.610 33.532 31.823 0.165 0.000 0.990 162 V HN 0.631 nan 8.190 nan 0.000 0.430 163 V N 7.971 128.071 119.914 0.310 0.000 2.555 163 V HA 0.229 4.349 4.120 0.000 0.000 0.286 163 V C -0.917 175.225 176.094 0.079 0.000 1.044 163 V CA -0.829 61.606 62.300 0.226 0.000 1.026 163 V CB 0.939 32.867 31.823 0.174 0.000 0.981 163 V HN 0.865 nan 8.190 nan 0.000 0.480 172 S N -1.650 114.042 115.700 -0.013 0.000 2.688 172 S HA 0.546 5.016 4.470 0.000 0.000 0.269 172 S C -0.337 174.255 174.600 -0.014 0.000 1.060 172 S CA -0.334 57.857 58.200 -0.014 0.000 0.844 172 S CB 0.677 63.866 63.200 -0.019 0.000 1.095 172 S HN 0.423 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 -0.258 174.634 174.900 -0.014 0.000 0.885 173 G CA -0.214 44.879 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 -0.017 0.000 2.377 174 Q HA 0.438 4.778 4.340 0.000 0.000 0.279 174 Q C -1.095 174.889 176.000 -0.026 0.000 1.049 174 Q CA -1.189 54.600 55.803 -0.024 0.000 0.825 174 Q CB 1.843 30.559 28.738 -0.037 0.000 1.401 174 Q HN 0.308 nan 8.270 nan 0.000 0.404 175 K N 2.155 122.544 120.400 -0.018 0.000 2.262 175 K HA 0.447 4.767 4.320 0.000 0.000 0.282 175 K C -2.168 174.381 176.600 -0.085 0.000 1.066 175 K CA -1.530 54.754 56.287 -0.005 0.000 0.901 175 K CB 0.646 33.179 32.500 0.054 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 -0.903 176.064 177.300 -0.555 0.000 1.189 176 P CA -0.016 62.848 63.100 -0.393 0.000 0.771 176 P CB 0.404 31.808 31.700 -0.494 0.000 0.822 177 N N 1.506 119.971 118.700 -0.392 0.000 2.439 177 N HA 0.175 4.915 4.740 0.000 0.000 0.249 177 N C -0.204 175.118 175.510 -0.312 0.000 1.003 177 N CA -0.140 52.754 53.050 -0.261 0.000 0.942 177 N CB 0.117 38.523 38.487 -0.134 0.000 1.115 177 N HN 0.340 nan 8.380 nan 0.000 0.505 178 Y N 0.909 121.168 120.300 -0.068 0.000 2.298 178 Y HA 0.225 4.775 4.550 0.000 0.000 0.329 178 Y C 2.083 177.939 175.900 -0.073 0.000 1.293 178 Y CA -0.583 57.481 58.100 -0.061 0.000 1.388 178 Y CB 0.909 39.312 38.460 -0.096 0.000 1.309 178 Y HN 0.398 nan 8.280 nan 0.000 0.544 179 I N 0.335 120.995 120.570 0.150 0.000 2.916 179 I HA -0.186 3.984 4.170 0.000 0.000 0.267 179 I C 0.551 176.736 176.117 0.112 0.000 1.263 179 I CA 0.658 62.021 61.300 0.105 0.000 1.471 179 I CB -0.566 37.513 38.000 0.131 0.000 1.089 179 I HN 0.588 nan 8.210 nan 0.000 0.468 180 K N 2.727 123.178 120.400 0.086 0.000 3.834 180 K HA -0.210 4.110 4.320 0.000 0.000 0.276 180 K C -0.191 176.630 176.600 0.369 0.000 0.850 180 K CA 0.616 56.978 56.287 0.125 0.000 0.704 180 K CB -0.919 31.606 32.500 0.041 0.000 1.644 180 K HN 0.490 nan 8.250 nan 0.000 0.440 181 R N 0.714 121.417 120.500 0.339 0.000 2.674 181 R HA 0.673 5.013 4.340 0.000 0.000 0.266 181 R C -0.141 176.334 176.300 0.291 0.000 1.016 181 R CA -0.815 55.462 56.100 0.295 0.000 1.062 181 R CB 0.764 31.216 30.300 0.253 0.000 1.142 181 R HN 0.273 nan 8.270 nan 0.000 0.517 182 F N -1.774 118.258 119.950 0.136 0.000 2.670 182 F HA 0.596 5.123 4.527 0.000 0.000 0.332 182 F C -1.028 174.879 175.800 0.179 0.000 1.179 182 F CA -1.157 56.804 58.000 -0.066 0.000 1.076 182 F CB 0.355 38.880 39.000 -0.790 0.000 1.322 182 F HN 0.657 nan 8.300 nan 0.000 0.515 183 A N 2.518 125.613 122.820 0.458 0.000 2.260 183 A HA 0.860 5.180 4.320 0.000 0.000 0.278 183 A C 0.285 178.007 177.584 0.231 0.000 1.269 183 A CA 0.111 52.273 52.037 0.209 0.000 0.824 183 A CB 0.078 19.043 19.000 -0.059 0.000 1.238 183 A HN 2.277 nan 8.150 nan 0.000 0.507 184 S N -1.642 114.151 115.700 0.155 0.000 2.574 184 S HA 0.476 4.946 4.470 0.000 0.000 0.331 184 S C -0.390 174.301 174.600 0.150 0.000 0.901 184 S CA -0.071 58.228 58.200 0.166 0.000 0.834 184 S CB -0.151 63.169 63.200 0.200 0.000 1.102 184 S HN 2.034 nan 8.310 nan 0.000 0.473 185 G N 1.414 110.151 108.800 -0.105 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 0.383 174.841 174.900 -0.738 0.000 1.210 185 G CA -0.336 44.590 45.100 -0.291 0.000 0.960 185 G HN 1.600 nan 8.290 nan 0.000 0.497 186 G N -2.486 105.863 108.800 -0.753 0.000 2.634 186 G HA2 0.331 4.291 3.960 0.000 0.000 0.309 186 G HA3 0.331 4.291 3.960 0.000 0.000 0.309 186 G C 0.304 174.846 174.900 -0.596 0.000 1.299 186 G CA 0.332 44.947 45.100 -0.808 0.000 0.798 186 G HN 0.795 nan 8.290 nan 0.000 0.490 187 C N 0.924 119.797 119.300 -0.711 0.000 2.522 187 C HA 0.145 4.605 4.460 0.000 0.000 0.271 187 C C 1.922 176.676 174.990 -0.393 0.000 1.425 187 C CA 0.740 59.119 59.018 -1.066 0.000 1.751 187 C CB -0.981 26.002 27.740 -1.262 0.000 1.775 187 C HN 0.742 nan 8.230 nan 0.000 0.557 188 D N -0.049 120.257 120.400 -0.157 0.000 2.350 188 D HA -0.031 4.609 4.640 0.000 0.000 0.213 188 D C 0.420 176.765 176.300 0.075 0.000 1.031 188 D CA 0.407 54.419 54.000 0.019 0.000 0.861 188 D CB -0.329 40.514 40.800 0.071 0.000 0.926 188 D HN 0.380 nan 8.370 nan 0.000 0.520 189 N N -0.628 118.103 118.700 0.051 0.000 2.976 189 N HA -0.137 4.603 4.740 0.000 0.000 0.206 189 N C -0.339 175.263 175.510 0.153 0.000 0.910 189 N CA 0.400 53.526 53.050 0.126 0.000 1.030 189 N CB -1.403 37.191 38.487 0.180 0.000 1.019 189 N HN 0.329 nan 8.380 nan 0.000 0.577 190 L N 1.757 123.051 121.223 0.119 0.000 2.312 190 L HA 0.469 4.809 4.340 0.000 0.000 0.281 190 L C 0.658 177.598 176.870 0.117 0.000 1.070 190 L CA -0.405 54.505 54.840 0.116 0.000 0.805 190 L CB 0.943 43.065 42.059 0.105 0.000 1.174 190 L HN 0.002 nan 8.230 nan 0.000 0.434 191 I N 3.514 124.072 120.570 -0.021 0.000 2.377 191 I HA 0.198 4.368 4.170 0.000 0.000 0.282 191 I C -0.054 175.963 176.117 -0.167 0.000 1.091 191 I CA -0.456 60.779 61.300 -0.107 0.000 1.207 191 I CB 0.216 37.996 38.000 -0.366 0.000 1.429 191 I HN 0.521 nan 8.210 nan 0.000 0.491 192 K N 5.733 126.182 120.400 0.082 0.000 2.322 192 K HA 0.413 4.733 4.320 0.000 0.000 0.283 192 K C -0.338 176.208 176.600 -0.090 0.000 1.042 192 K CA -0.501 55.725 56.287 -0.102 0.000 0.958 192 K CB 1.356 33.787 32.500 -0.116 0.000 0.984 192 K HN 0.415 nan 8.250 nan 0.000 0.473 193 L N 2.280 123.251 121.223 -0.421 0.000 2.439 193 L HA 0.403 4.743 4.340 0.000 0.000 0.259 193 L C -0.348 176.162 176.870 -0.600 0.000 1.129 193 L CA -0.273 54.389 54.840 -0.296 0.000 0.803 193 L CB 0.250 42.122 42.059 -0.311 0.000 1.161 193 L HN 0.645 nan 8.230 nan 0.000 0.462 194 W N 0.636 121.671 121.300 -0.442 0.000 3.062 194 W HA 0.561 5.221 4.660 0.000 0.000 0.336 194 W C -0.834 175.576 176.519 -0.181 0.000 1.224 194 W CA -0.728 56.340 57.345 -0.461 0.000 1.159 194 W CB 1.294 30.123 29.460 -1.052 0.000 1.454 194 W HN 0.356 nan 8.180 nan 0.000 0.569 195 K N -0.255 120.295 120.400 0.250 0.000 2.551 195 K HA 0.700 5.020 4.320 0.000 0.000 0.269 195 K C -1.132 175.498 176.600 0.049 0.000 0.949 195 K CA -1.039 55.371 56.287 0.206 0.000 0.849 195 K CB 2.346 34.892 32.500 0.076 0.000 1.411 195 K HN 0.485 nan 8.250 nan 0.000 0.432 196 E N 0.354 120.406 120.200 -0.247 0.000 2.355 196 E HA 0.609 4.959 4.350 0.000 0.000 0.261 196 E C -0.861 175.546 176.600 -0.321 0.000 0.943 196 E CA -1.015 55.006 56.400 -0.632 0.000 0.806 196 E CB 2.068 30.884 29.700 -1.473 0.000 1.286 196 E HN 0.642 nan 8.360 nan 0.000 0.424 197 E N -0.300 119.714 120.200 -0.309 0.000 2.450 197 E HA 0.139 4.489 4.350 0.000 0.000 0.272 197 E C 0.137 176.633 176.600 -0.174 0.000 0.967 197 E CA -0.866 55.426 56.400 -0.179 0.000 0.818 197 E CB 1.201 30.831 29.700 -0.117 0.000 1.401 197 E HN 0.625 nan 8.360 nan 0.000 0.450 198 E N 0.756 120.889 120.200 -0.112 0.000 2.172 198 E HA -0.291 4.059 4.350 0.000 0.000 0.213 198 E C 1.042 177.589 176.600 -0.088 0.000 1.051 198 E CA 1.772 58.118 56.400 -0.089 0.000 0.860 198 E CB -0.009 29.654 29.700 -0.060 0.000 0.755 198 E HN 0.377 nan 8.360 nan 0.000 0.462 199 D N -1.119 119.230 120.400 -0.085 0.000 2.363 199 D HA -0.033 4.607 4.640 0.000 0.000 0.226 199 D C 0.977 177.229 176.300 -0.080 0.000 1.020 199 D CA 0.899 54.862 54.000 -0.061 0.000 0.892 199 D CB 0.084 40.863 40.800 -0.034 0.000 0.900 199 D HN 0.360 nan 8.370 nan 0.000 0.531 200 G N 1.044 109.734 108.800 -0.183 0.000 2.148 200 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 200 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 200 G C 0.285 174.994 174.900 -0.318 0.000 0.981 200 G CA 0.150 45.075 45.100 -0.291 0.000 0.670 200 G HN 0.449 nan 8.290 nan 0.000 0.528 201 Q N -0.555 119.121 119.800 -0.208 0.000 2.257 201 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 201 Q C -0.076 175.886 176.000 -0.063 0.000 0.920 201 Q CA -0.728 55.075 55.803 0.000 0.000 0.927 201 Q CB 0.936 29.704 28.738 0.049 0.000 1.229 201 Q HN 0.386 nan 8.270 nan 0.000 0.433 202 W N 2.685 124.083 121.300 0.163 0.000 2.449 202 W HA 0.443 5.103 4.660 0.000 0.000 0.331 202 W C -0.055 176.596 176.519 0.219 0.000 1.119 202 W CA -0.436 57.042 57.345 0.221 0.000 1.240 202 W CB 1.532 31.193 29.460 0.336 0.000 1.251 202 W HN 0.429 nan 8.180 nan 0.000 0.576 203 K N 0.852 121.469 120.400 0.362 0.000 2.477 203 K HA 0.146 4.466 4.320 0.000 0.000 0.255 203 K C -0.540 176.018 176.600 -0.069 0.000 0.952 203 K CA -0.884 55.500 56.287 0.163 0.000 0.826 203 K CB 2.604 35.129 32.500 0.041 0.000 1.331 203 K HN 0.446 nan 8.250 nan 0.000 0.437 204 E N 2.154 122.092 120.200 -0.436 0.000 1.865 204 E HA -0.006 4.344 4.350 0.000 0.000 0.269 204 E C 0.368 176.632 176.600 -0.561 0.000 1.177 204 E CA 0.041 55.835 56.400 -1.009 0.000 0.932 204 E CB 0.728 29.646 29.700 -1.304 0.000 1.066 204 E HN 0.648 nan 8.360 nan 0.000 0.405 205 E N 3.347 123.295 120.200 -0.419 0.000 2.147 205 E HA -0.289 4.061 4.350 0.000 0.000 0.199 205 E C 0.306 176.784 176.600 -0.203 0.000 1.005 205 E CA 1.404 57.674 56.400 -0.216 0.000 0.810 205 E CB 0.290 29.927 29.700 -0.104 0.000 0.736 205 E HN 0.707 nan 8.360 nan 0.000 0.460 206 Q N -1.246 118.368 119.800 -0.310 0.000 2.647 206 Q HA 0.264 4.604 4.340 0.000 0.000 0.283 206 Q C -1.813 174.005 176.000 -0.303 0.000 0.943 206 Q CA -0.857 54.815 55.803 -0.220 0.000 0.813 206 Q CB 1.381 30.087 28.738 -0.053 0.000 1.477 206 Q HN -0.117 nan 8.270 nan 0.000 0.393 207 K N 1.441 121.718 120.400 -0.204 0.000 2.221 207 K HA 0.667 4.987 4.320 0.000 0.000 0.243 207 K C -1.030 175.477 176.600 -0.155 0.000 0.968 207 K CA -0.712 55.460 56.287 -0.192 0.000 0.846 207 K CB 1.393 33.819 32.500 -0.123 0.000 1.141 207 K HN 0.456 nan 8.250 nan 0.000 0.434 208 L N 2.708 123.820 121.223 -0.185 0.000 2.485 208 L HA 0.228 4.568 4.340 0.000 0.000 0.260 208 L C -0.697 176.184 176.870 0.018 0.000 0.998 208 L CA -0.482 54.250 54.840 -0.181 0.000 0.883 208 L CB 1.511 43.045 42.059 -0.875 0.000 1.196 208 L HN 0.719 nan 8.230 nan 0.000 0.443 209 E N 1.851 122.131 120.200 0.133 0.000 2.103 209 E HA 0.578 4.928 4.350 0.000 0.000 0.254 209 E C 0.211 176.900 176.600 0.149 0.000 0.940 209 E CA -0.466 56.019 56.400 0.141 0.000 0.771 209 E CB 1.699 31.449 29.700 0.083 0.000 1.153 209 E HN 0.568 nan 8.360 nan 0.000 0.428 210 A N 3.436 126.365 122.820 0.181 0.000 2.340 210 A HA 0.120 4.440 4.320 0.000 0.000 0.213 210 A C 0.173 177.782 177.584 0.042 0.000 1.299 210 A CA -0.256 51.750 52.037 -0.053 0.000 0.994 210 A CB 0.102 18.821 19.000 -0.469 0.000 1.132 210 A HN 0.593 nan 8.150 nan 0.000 0.519 211 H N 0.934 120.190 119.070 0.310 0.000 2.502 211 H HA 0.269 4.825 4.556 0.000 0.000 0.327 211 H C 0.973 176.393 175.328 0.153 0.000 1.099 211 H CA 0.569 56.774 56.048 0.261 0.000 1.323 211 H CB 1.567 31.459 29.762 0.217 0.000 1.450 211 H HN 0.357 nan 8.280 nan 0.000 0.502 212 S N 1.028 116.872 115.700 0.240 0.000 2.562 212 S HA 0.003 4.473 4.470 0.000 0.000 0.221 212 S C 0.523 175.194 174.600 0.119 0.000 0.975 212 S CA 0.080 58.364 58.200 0.140 0.000 0.918 212 S CB 0.503 63.756 63.200 0.089 0.000 0.772 212 S HN 0.627 nan 8.310 nan 0.000 0.531 213 D N -1.059 119.424 120.400 0.139 0.000 2.812 213 D HA 0.270 4.910 4.640 0.000 0.000 0.318 213 D C -1.373 175.048 176.300 0.202 0.000 1.234 213 D CA -0.894 53.182 54.000 0.126 0.000 0.989 213 D CB 0.441 41.246 40.800 0.009 0.000 1.442 213 D HN 0.047 nan 8.370 nan 0.000 0.537 214 W N 0.742 121.990 121.300 -0.086 0.000 2.560 214 W HA 0.090 4.750 4.660 0.000 0.000 0.335 214 W C 0.348 176.739 176.519 -0.213 0.000 1.147 214 W CA -0.252 57.014 57.345 -0.131 0.000 1.277 214 W CB -0.366 29.007 29.460 -0.145 0.000 1.152 214 W HN -0.077 nan 8.180 nan 0.000 0.561 215 V N 6.726 126.592 119.914 -0.081 0.000 2.530 215 V HA 0.138 4.258 4.120 0.000 0.000 0.282 215 V C 1.303 177.263 176.094 -0.224 0.000 1.048 215 V CA -0.506 61.647 62.300 -0.246 0.000 0.997 215 V CB 1.257 32.953 31.823 -0.211 0.000 0.987 215 V HN 0.471 nan 8.190 nan 0.000 0.477 216 R N 2.062 122.407 120.500 -0.258 0.000 2.055 216 R HA 0.207 4.547 4.340 0.000 0.000 0.221 216 R C 0.172 176.333 176.300 -0.232 0.000 1.154 216 R CA 0.736 56.694 56.100 -0.237 0.000 0.975 216 R CB 0.045 30.163 30.300 -0.303 0.000 0.869 216 R HN 0.791 nan 8.270 nan 0.000 0.437 217 D N -1.258 119.015 120.400 -0.212 0.000 2.581 217 D HA 0.387 5.027 4.640 0.000 0.000 0.232 217 D C -1.593 174.664 176.300 -0.071 0.000 1.143 217 D CA -0.526 53.397 54.000 -0.128 0.000 0.881 217 D CB 2.465 43.197 40.800 -0.112 0.000 1.500 217 D HN -0.254 nan 8.370 nan 0.000 0.458 218 V N 1.359 121.268 119.914 -0.007 0.000 2.488 218 V HA 0.756 4.876 4.120 0.000 0.000 0.293 218 V C -0.628 175.542 176.094 0.127 0.000 1.027 218 V CA -0.830 61.484 62.300 0.023 0.000 0.862 218 V CB 1.346 33.146 31.823 -0.038 0.000 1.008 218 V HN 0.722 nan 8.190 nan 0.000 0.428 219 A N 3.959 126.913 122.820 0.222 0.000 2.304 219 A HA 0.621 4.941 4.320 0.000 0.000 0.314 219 A C -0.944 176.979 177.584 0.565 0.000 1.187 219 A CA -0.491 51.796 52.037 0.416 0.000 0.810 219 A CB 0.527 19.793 19.000 0.444 0.000 1.183 219 A HN 0.937 nan 8.150 nan 0.000 0.487 220 W N 3.686 125.175 121.300 0.315 0.000 2.351 220 W HA 0.409 5.069 4.660 0.000 0.000 0.421 220 W C 0.927 177.499 176.519 0.089 0.000 1.000 220 W CA 0.138 57.606 57.345 0.206 0.000 1.610 220 W CB 0.295 29.877 29.460 0.204 0.000 1.700 220 W HN 0.924 nan 8.180 nan 0.000 0.351 221 A N 6.770 129.586 122.820 -0.008 0.000 2.603 221 A HA -0.018 4.302 4.320 0.000 0.000 0.235 221 A C -1.871 175.738 177.584 0.041 0.000 1.035 221 A CA -0.742 50.969 52.037 -0.544 0.000 0.755 221 A CB -0.435 17.754 19.000 -1.352 0.000 0.954 221 A HN 0.425 nan 8.150 nan 0.000 0.511 222 P HA 0.186 nan 4.420 nan 0.000 0.279 222 P C -0.239 177.117 177.300 0.093 0.000 1.239 222 P CA -0.193 62.978 63.100 0.118 0.000 0.789 222 P CB 1.120 32.900 31.700 0.133 0.000 0.933 223 S N 3.108 118.872 115.700 0.106 0.000 2.455 223 S HA 0.217 4.687 4.470 0.000 0.000 0.278 223 S C 1.010 175.661 174.600 0.086 0.000 1.216 223 S CA -0.793 57.468 58.200 0.103 0.000 1.055 223 S CB -0.626 62.640 63.200 0.110 0.000 0.939 223 S HN 0.422 nan 8.310 nan 0.000 0.494 224 I N 1.215 121.833 120.570 0.079 0.000 2.546 224 I HA 0.404 4.574 4.170 0.000 0.000 0.275 224 I C 1.431 177.589 176.117 0.068 0.000 1.032 224 I CA -0.164 61.181 61.300 0.074 0.000 2.040 224 I CB -1.683 36.359 38.000 0.071 0.000 1.464 224 I HN 0.932 nan 8.210 nan 0.000 0.865 225 G N 2.055 110.898 108.800 0.072 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 0.406 175.346 174.900 0.067 0.000 1.009 225 G CA 0.156 45.297 45.100 0.068 0.000 0.625 225 G HN 0.501 nan 8.290 nan 0.000 0.541 226 L N 2.785 124.048 121.223 0.067 0.000 2.499 226 L HA 0.217 4.557 4.340 0.000 0.000 0.273 226 L C 0.200 177.116 176.870 0.076 0.000 1.195 226 L CA -0.231 54.647 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 0.124 nan 8.230 nan 0.000 0.483 227 P HA -0.029 nan 4.420 nan 0.000 0.236 227 P C 0.576 177.924 177.300 0.080 0.000 1.177 227 P CA 0.401 63.545 63.100 0.073 0.000 0.773 227 P CB 0.140 31.871 31.700 0.051 0.000 0.878 228 T N 1.439 116.035 114.554 0.070 0.000 4.210 228 T HA 0.089 4.439 4.350 0.000 0.000 0.229 228 T C 0.658 175.428 174.700 0.117 0.000 0.813 228 T CA -0.027 62.110 62.100 0.063 0.000 0.888 228 T CB -1.284 67.612 68.868 0.046 0.000 1.327 228 T HN 0.248 nan 8.240 nan 0.000 0.739 229 S N 1.490 117.307 115.700 0.194 0.000 2.642 229 S HA 0.081 4.551 4.470 0.000 0.000 0.308 229 S C 0.441 175.241 174.600 0.332 0.000 1.255 229 S CA -0.444 57.993 58.200 0.395 0.000 1.057 229 S CB 0.161 63.792 63.200 0.719 0.000 0.785 229 S HN 0.433 nan 8.310 nan 0.000 0.500 230 T N 3.047 117.774 114.554 0.289 0.000 2.927 230 T HA 0.795 5.145 4.350 0.000 0.000 0.286 230 T C -0.203 174.491 174.700 -0.011 0.000 1.040 230 T CA -0.796 61.425 62.100 0.202 0.000 1.010 230 T CB 0.841 69.767 68.868 0.097 0.000 1.177 230 T HN 0.734 nan 8.240 nan 0.000 0.546 231 I N 0.280 120.912 120.570 0.103 0.000 2.753 231 I HA 0.538 4.708 4.170 0.000 0.000 0.291 231 I C -1.016 175.350 176.117 0.414 0.000 1.425 231 I CA -1.012 60.283 61.300 -0.008 0.000 1.039 231 I CB 1.911 39.528 38.000 -0.637 0.000 1.349 231 I HN 0.792 nan 8.210 nan 0.000 0.430 232 A N 3.943 127.095 122.820 0.554 0.000 2.340 232 A HA 0.957 5.277 4.320 0.000 0.000 0.331 232 A C -0.502 177.238 177.584 0.258 0.000 1.140 232 A CA -0.434 51.872 52.037 0.447 0.000 0.801 232 A CB 1.659 20.809 19.000 0.251 0.000 1.234 232 A HN 0.733 nan 8.150 nan 0.000 0.469 233 S N -0.626 115.239 115.700 0.275 0.000 2.541 233 S HA 0.715 5.185 4.470 0.000 0.000 0.271 233 S C -0.608 174.041 174.600 0.081 0.000 1.133 233 S CA -0.283 58.042 58.200 0.208 0.000 0.876 233 S CB 0.779 64.254 63.200 0.459 0.000 1.105 233 S HN 2.071 nan 8.310 nan 0.000 0.470 234 C N 0.714 119.936 119.300 -0.130 0.000 2.698 234 C HA 1.008 5.468 4.460 0.000 0.000 0.309 234 C C -0.167 174.581 174.990 -0.404 0.000 1.186 234 C CA -0.182 58.692 59.018 -0.239 0.000 1.474 234 C CB 0.644 28.257 27.740 -0.211 0.000 2.020 234 C HN 1.432 nan 8.230 nan 0.000 0.474 235 S N 1.753 117.193 115.700 -0.433 0.000 2.685 235 S HA 0.452 4.922 4.470 0.000 0.000 0.282 235 S C 0.470 174.886 174.600 -0.306 0.000 1.159 235 S CA -0.499 57.459 58.200 -0.404 0.000 0.833 235 S CB 1.305 64.189 63.200 -0.527 0.000 1.151 235 S HN 0.794 nan 8.310 nan 0.000 0.485 236 Q N 1.223 120.871 119.800 -0.253 0.000 2.197 236 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 236 Q C 1.414 177.298 176.000 -0.193 0.000 0.993 236 Q CA 2.563 58.205 55.803 -0.268 0.000 0.883 236 Q CB -0.981 27.626 28.738 -0.219 0.000 0.916 236 Q HN 0.985 nan 8.270 nan 0.000 0.418 237 D N -1.058 119.273 120.400 -0.115 0.000 2.263 237 D HA -0.036 4.604 4.640 0.000 0.000 0.208 237 D C 1.024 177.271 176.300 -0.089 0.000 0.971 237 D CA 1.103 55.062 54.000 -0.069 0.000 0.867 237 D CB -0.415 40.387 40.800 0.004 0.000 0.929 237 D HN 0.333 nan 8.370 nan 0.000 0.492 238 G N -0.086 108.642 108.800 -0.120 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 -0.179 174.681 174.900 -0.067 0.000 1.062 238 G CA -0.147 44.924 45.100 -0.049 0.000 0.798 238 G HN 0.493 nan 8.290 nan 0.000 0.496 239 R N -1.239 119.151 120.500 -0.183 0.000 2.803 239 R HA 0.739 5.079 4.340 0.000 0.000 0.276 239 R C -0.677 175.367 176.300 -0.426 0.000 0.978 239 R CA -0.953 54.902 56.100 -0.408 0.000 0.939 239 R CB 2.597 32.526 30.300 -0.618 0.000 1.179 239 R HN 0.138 nan 8.270 nan 0.000 0.472 240 V N 2.894 122.477 119.914 -0.552 0.000 2.483 240 V HA 0.456 4.576 4.120 0.000 0.000 0.297 240 V C -0.842 174.956 176.094 -0.494 0.000 1.027 240 V CA -0.676 61.378 62.300 -0.409 0.000 0.855 240 V CB 1.117 32.734 31.823 -0.342 0.000 0.995 240 V HN 0.573 nan 8.190 nan 0.000 0.424 241 F N 4.204 124.144 119.950 -0.017 0.000 2.492 241 F HA 0.703 5.230 4.527 0.000 0.000 0.327 241 F C -0.150 175.622 175.800 -0.047 0.000 1.079 241 F CA -0.964 56.944 58.000 -0.154 0.000 0.967 241 F CB 2.117 40.907 39.000 -0.350 0.000 1.169 241 F HN 0.259 nan 8.300 nan 0.000 0.472 242 I N 1.643 122.282 120.570 0.117 0.000 2.406 242 I HA 0.247 4.417 4.170 0.000 0.000 0.290 242 I C -1.425 174.806 176.117 0.190 0.000 0.999 242 I CA -0.587 60.886 61.300 0.288 0.000 1.124 242 I CB 1.071 39.299 38.000 0.380 0.000 1.289 242 I HN 0.365 nan 8.210 nan 0.000 0.441 243 W N 5.516 126.962 121.300 0.243 0.000 2.376 243 W HA 0.645 5.305 4.660 0.000 0.000 0.312 243 W C 0.132 176.913 176.519 0.438 0.000 1.060 243 W CA -0.558 56.970 57.345 0.305 0.000 1.221 243 W CB 1.195 30.790 29.460 0.225 0.000 1.281 243 W HN 0.337 nan 8.180 nan 0.000 0.456 244 T N 0.967 115.783 114.554 0.436 0.000 2.910 244 T HA 0.257 4.607 4.350 0.000 0.000 0.279 244 T C -0.569 174.029 174.700 -0.171 0.000 0.989 244 T CA -0.629 61.577 62.100 0.176 0.000 0.968 244 T CB 1.418 70.345 68.868 0.098 0.000 1.135 244 T HN 0.493 nan 8.240 nan 0.000 0.562 245 C N 2.358 121.493 119.300 -0.276 0.000 2.223 245 C HA 0.462 4.922 4.460 0.000 0.000 0.324 245 C C 0.352 175.196 174.990 -0.244 0.000 1.196 245 C CA -0.749 58.000 59.018 -0.449 0.000 1.628 245 C CB -2.024 25.520 27.740 -0.327 0.000 2.229 245 C HN 0.814 nan 8.230 nan 0.000 0.486 246 D N 2.180 122.432 120.400 -0.245 0.000 2.372 246 D HA 0.182 4.822 4.640 0.000 0.000 0.243 246 D C 0.757 176.992 176.300 -0.109 0.000 1.297 246 D CA 0.668 54.587 54.000 -0.135 0.000 0.958 246 D CB 0.805 41.541 40.800 -0.106 0.000 1.114 246 D HN 0.798 nan 8.370 nan 0.000 0.496 247 D N -1.622 118.736 120.400 -0.071 0.000 2.503 247 D HA 0.230 4.870 4.640 0.000 0.000 0.218 247 D C 0.439 176.714 176.300 -0.041 0.000 1.183 247 D CA -0.332 53.636 54.000 -0.053 0.000 0.827 247 D CB 0.194 40.971 40.800 -0.039 0.000 1.034 247 D HN 0.205 nan 8.370 nan 0.000 0.510 248 A N 0.791 123.586 122.820 -0.041 0.000 2.278 248 A HA 0.525 4.845 4.320 0.000 0.000 0.212 248 A C 0.442 178.008 177.584 -0.030 0.000 1.213 248 A CA 0.405 52.424 52.037 -0.030 0.000 0.840 248 A CB -0.454 18.531 19.000 -0.026 0.000 0.866 248 A HN 0.596 nan 8.150 nan 0.000 0.489 249 S N -2.112 113.564 115.700 -0.040 0.000 2.995 249 S HA -0.009 4.461 4.470 0.000 0.000 0.270 249 S C 0.346 174.906 174.600 -0.066 0.000 0.575 249 S CA 0.194 58.370 58.200 -0.039 0.000 0.637 249 S CB -0.926 62.258 63.200 -0.026 0.000 0.828 249 S HN 1.355 nan 8.310 nan 0.000 0.637 250 S N 1.958 117.618 115.700 -0.067 0.000 2.488 250 S HA -0.141 4.329 4.470 0.000 0.000 0.246 250 S C 1.084 175.592 174.600 -0.155 0.000 0.992 250 S CA 1.204 59.341 58.200 -0.105 0.000 0.963 250 S CB -0.699 62.462 63.200 -0.065 0.000 0.754 250 S HN 0.753 nan 8.310 nan 0.000 0.519 251 N N 1.293 119.938 118.700 -0.091 0.000 2.461 251 N HA 0.069 4.809 4.740 0.000 0.000 0.188 251 N C -0.322 175.150 175.510 -0.063 0.000 1.134 251 N CA 0.390 53.411 53.050 -0.048 0.000 0.878 251 N CB 0.086 38.587 38.487 0.023 0.000 0.972 251 N HN 0.397 nan 8.380 nan 0.000 0.456 252 T N 0.487 114.955 114.554 -0.144 0.000 2.806 252 T HA 0.261 4.611 4.350 0.000 0.000 0.290 252 T C -0.484 174.101 174.700 -0.193 0.000 0.966 252 T CA -0.297 61.761 62.100 -0.069 0.000 1.060 252 T CB 0.829 69.674 68.868 -0.038 0.000 0.927 252 T HN 0.098 nan 8.240 nan 0.000 0.485 253 W N 2.817 124.172 121.300 0.091 0.000 2.336 253 W HA 0.405 5.065 4.660 0.000 0.000 0.315 253 W C 0.171 176.804 176.519 0.189 0.000 1.016 253 W CA -0.830 56.622 57.345 0.179 0.000 1.318 253 W CB 0.887 30.489 29.460 0.237 0.000 1.247 253 W HN 0.610 nan 8.180 nan 0.000 0.414 254 S N 4.152 119.990 115.700 0.231 0.000 2.404 254 S HA 0.448 4.918 4.470 0.000 0.000 0.309 254 S C -1.961 172.566 174.600 -0.122 0.000 1.076 254 S CA -1.503 56.717 58.200 0.033 0.000 1.095 254 S CB 0.515 63.705 63.200 -0.017 0.000 0.972 254 S HN 0.227 nan 8.310 nan 0.000 0.484 255 P HA 0.286 nan 4.420 nan 0.000 0.272 255 P C -0.884 176.057 177.300 -0.598 0.000 1.223 255 P CA -0.438 62.028 63.100 -1.056 0.000 0.784 255 P CB 0.685 31.233 31.700 -1.920 0.000 0.923 256 K N 1.903 122.056 120.400 -0.413 0.000 2.501 256 K HA 0.371 4.691 4.320 0.000 0.000 0.252 256 K C -1.193 175.474 176.600 0.112 0.000 0.934 256 K CA -1.018 55.204 56.287 -0.108 0.000 0.797 256 K CB 1.446 33.975 32.500 0.049 0.000 1.270 256 K HN 0.256 nan 8.250 nan 0.000 0.431 257 L N 5.647 126.980 121.223 0.184 0.000 2.361 257 L HA 0.141 4.481 4.340 0.000 0.000 0.278 257 L C 0.442 177.333 176.870 0.034 0.000 1.113 257 L CA -0.028 54.962 54.840 0.250 0.000 0.849 257 L CB 0.864 43.049 42.059 0.209 0.000 1.155 257 L HN 0.867 nan 8.230 nan 0.000 0.452 258 L N 5.447 126.569 121.223 -0.168 0.000 2.034 258 L HA 0.190 4.530 4.340 0.000 0.000 0.203 258 L C 0.478 177.148 176.870 -0.334 0.000 1.074 258 L CA 1.259 55.884 54.840 -0.358 0.000 0.748 258 L CB -0.527 41.100 42.059 -0.720 0.000 0.905 258 L HN 0.830 nan 8.230 nan 0.000 0.439 259 H N -1.308 117.416 119.070 -0.578 0.000 2.951 259 H HA 0.252 4.808 4.556 0.000 0.000 0.292 259 H C -1.499 173.365 175.328 -0.773 0.000 1.412 259 H CA -0.815 54.866 56.048 -0.611 0.000 1.206 259 H CB 1.152 30.486 29.762 -0.713 0.000 1.862 259 H HN 0.007 nan 8.280 nan 0.000 0.502 260 K N 2.836 122.468 120.400 -1.280 0.000 2.443 260 K HA 0.384 4.704 4.320 0.000 0.000 0.252 260 K C -1.576 174.399 176.600 -1.042 0.000 0.933 260 K CA -0.503 55.215 56.287 -0.948 0.000 0.792 260 K CB 1.237 33.424 32.500 -0.522 0.000 1.185 260 K HN 0.198 nan 8.250 nan 0.000 0.425 261 F N 2.069 121.919 119.950 -0.166 0.000 2.507 261 F HA 0.250 4.777 4.527 0.000 0.000 0.327 261 F C 1.527 177.285 175.800 -0.071 0.000 1.068 261 F CA -1.114 56.855 58.000 -0.052 0.000 0.965 261 F CB 0.845 39.864 39.000 0.030 0.000 1.192 261 F HN 0.577 nan 8.300 nan 0.000 0.476 262 N N -0.711 118.069 118.700 0.133 0.000 2.573 262 N HA -0.105 4.635 4.740 0.000 0.000 0.187 262 N C -0.424 175.122 175.510 0.060 0.000 1.107 262 N CA 0.737 53.822 53.050 0.058 0.000 0.918 262 N CB -0.327 38.188 38.487 0.046 0.000 0.966 262 N HN 0.574 nan 8.380 nan 0.000 0.448 263 D N -0.384 120.077 120.400 0.102 0.000 2.419 263 D HA 0.298 4.938 4.640 0.000 0.000 0.234 263 D C -0.400 175.890 176.300 -0.017 0.000 1.014 263 D CA -0.847 53.183 54.000 0.050 0.000 0.919 263 D CB 2.576 43.422 40.800 0.077 0.000 1.366 263 D HN -0.206 nan 8.370 nan 0.000 0.490 264 V N 1.164 120.997 119.914 -0.135 0.000 3.061 264 V HA 0.053 4.173 4.120 0.000 0.000 0.306 264 V C 0.342 176.085 176.094 -0.584 0.000 1.118 264 V CA -0.055 61.988 62.300 -0.429 0.000 1.231 264 V CB 0.986 32.333 31.823 -0.794 0.000 0.956 264 V HN 0.320 nan 8.190 nan 0.000 0.499 265 V N 3.557 123.075 119.914 -0.661 0.000 2.417 265 V HA 0.269 4.389 4.120 0.000 0.000 0.291 265 V C -0.163 175.491 176.094 -0.734 0.000 1.024 265 V CA -0.341 61.629 62.300 -0.550 0.000 0.861 265 V CB 1.447 33.097 31.823 -0.289 0.000 0.985 265 V HN 1.021 nan 8.190 nan 0.000 0.436 266 W N 1.719 122.926 121.300 -0.155 0.000 2.588 266 W HA 0.267 4.927 4.660 -0.000 0.000 0.277 266 W C 1.018 177.312 176.519 -0.374 0.000 1.221 266 W CA 0.155 57.377 57.345 -0.205 0.000 1.355 266 W CB 0.280 29.678 29.460 -0.104 0.000 1.083 266 W HN 0.500 nan 8.180 nan 0.000 0.581 267 H N -1.571 117.528 119.070 0.048 0.000 3.016 267 H HA 0.542 5.098 4.556 0.000 0.000 0.362 267 H C -1.192 174.100 175.328 -0.061 0.000 1.233 267 H CA -0.773 55.274 56.048 -0.001 0.000 1.124 267 H CB 2.496 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 1.295 121.253 119.914 0.073 0.000 2.711 268 V HA 0.338 4.458 4.120 0.000 0.000 0.304 268 V C -0.450 175.594 176.094 -0.083 0.000 1.097 268 V CA -0.523 61.731 62.300 -0.077 0.000 0.906 268 V CB 2.000 33.725 31.823 -0.164 0.000 1.015 268 V HN 0.722 nan 8.190 nan 0.000 0.427 269 S N 3.162 118.767 115.700 -0.157 0.000 2.569 269 S HA 0.744 5.214 4.470 0.000 0.000 0.280 269 S C -1.923 172.562 174.600 -0.192 0.000 1.111 269 S CA -0.509 57.635 58.200 -0.094 0.000 0.887 269 S CB 1.300 64.525 63.200 0.041 0.000 1.095 269 S HN 0.554 nan 8.310 nan 0.000 0.476 270 W N 2.776 124.162 121.300 0.143 0.000 2.361 270 W HA 0.466 5.126 4.660 0.000 0.000 0.309 270 W C 0.672 177.280 176.519 0.149 0.000 1.122 270 W CA -0.491 56.950 57.345 0.159 0.000 1.208 270 W CB 1.341 30.916 29.460 0.193 0.000 1.246 270 W HN 0.688 nan 8.180 nan 0.000 0.490 271 S N 3.589 119.531 115.700 0.404 0.000 2.565 271 S HA 0.227 4.697 4.470 0.000 0.000 0.274 271 S C 0.846 175.631 174.600 0.307 0.000 1.309 271 S CA -0.526 57.843 58.200 0.281 0.000 1.043 271 S CB 0.740 64.072 63.200 0.220 0.000 0.939 271 S HN 0.530 nan 8.310 nan 0.000 0.504 272 I N 2.767 123.467 120.570 0.216 0.000 2.208 272 I HA -0.166 4.004 4.170 0.000 0.000 0.245 272 I C 2.373 178.581 176.117 0.153 0.000 1.097 272 I CA 1.447 62.854 61.300 0.178 0.000 1.363 272 I CB -0.605 37.468 38.000 0.121 0.000 1.051 272 I HN 0.710 nan 8.210 nan 0.000 0.413 273 T N -0.066 114.572 114.554 0.140 0.000 2.988 273 T HA 0.165 4.515 4.350 0.000 0.000 0.240 273 T C 1.929 176.711 174.700 0.136 0.000 1.014 273 T CA 0.923 63.093 62.100 0.117 0.000 1.155 273 T CB -0.090 68.833 68.868 0.091 0.000 0.872 273 T HN 0.363 nan 8.240 nan 0.000 0.440 274 A N 1.276 124.194 122.820 0.165 0.000 2.072 274 A HA 0.130 4.450 4.320 0.000 0.000 0.216 274 A C 0.718 178.460 177.584 0.264 0.000 1.156 274 A CA 0.411 52.558 52.037 0.184 0.000 0.701 274 A CB -0.175 18.933 19.000 0.178 0.000 0.816 274 A HN 0.513 nan 8.150 nan 0.000 0.458 275 N N -1.079 117.826 118.700 0.342 0.000 2.862 275 N HA -0.113 4.627 4.740 0.000 0.000 0.246 275 N C -0.579 175.407 175.510 0.793 0.000 1.111 275 N CA 0.805 54.172 53.050 0.527 0.000 0.688 275 N CB -1.872 36.812 38.487 0.328 0.000 1.018 275 N HN 0.571 nan 8.380 nan 0.000 0.556 276 I N 0.783 121.687 120.570 0.558 0.000 2.441 276 I HA 0.144 4.314 4.170 0.000 0.000 0.287 276 I C 0.772 177.070 176.117 0.301 0.000 1.049 276 I CA -0.574 61.002 61.300 0.460 0.000 1.381 276 I CB 0.791 38.969 38.000 0.296 0.000 1.409 276 I HN 0.008 nan 8.210 nan 0.000 0.523 277 L N 6.900 128.205 121.223 0.138 0.000 2.275 277 L HA 0.530 4.870 4.340 0.000 0.000 0.288 277 L C 0.122 176.991 176.870 -0.002 0.000 1.046 277 L CA -0.048 54.639 54.840 -0.254 0.000 0.805 277 L CB 1.188 42.842 42.059 -0.676 0.000 1.193 277 L HN 0.676 nan 8.230 nan 0.000 0.426 278 A N 5.562 128.342 122.820 -0.067 0.000 2.279 278 A HA 0.585 4.905 4.320 0.000 0.000 0.306 278 A C -0.710 176.873 177.584 -0.001 0.000 1.300 278 A CA -0.494 51.554 52.037 0.019 0.000 0.925 278 A CB 0.221 19.224 19.000 0.006 0.000 1.152 278 A HN 0.481 nan 8.150 nan 0.000 0.544 279 V N 3.916 123.893 119.914 0.104 0.000 2.304 279 V HA 0.260 4.380 4.120 0.000 0.000 0.269 279 V C 0.234 176.332 176.094 0.007 0.000 1.036 279 V CA -0.303 62.027 62.300 0.050 0.000 0.840 279 V CB 0.695 32.627 31.823 0.182 0.000 1.036 279 V HN 0.881 nan 8.190 nan 0.000 0.466 280 S N 3.456 119.155 115.700 -0.002 0.000 2.422 280 S HA 0.889 5.359 4.470 0.000 0.000 0.298 280 S C 0.310 174.935 174.600 0.041 0.000 1.118 280 S CA -0.200 58.017 58.200 0.028 0.000 1.083 280 S CB 1.424 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 0.491 109.293 108.800 0.004 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 0.012 174.829 174.900 -0.138 0.000 1.421 281 G CA -0.028 45.115 45.100 0.071 0.000 0.934 281 G HN 1.727 nan 8.290 nan 0.000 0.632 282 G N 0.340 109.136 108.800 -0.007 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 0.372 175.303 174.900 0.051 0.000 1.792 282 G CA 1.136 46.207 45.100 -0.048 0.000 1.219 282 G HN 1.919 nan 8.290 nan 0.000 0.577 283 D N 1.787 122.193 120.400 0.009 0.000 3.035 283 D HA 0.378 5.018 4.640 0.000 0.000 0.290 283 D C 0.702 177.003 176.300 0.003 0.000 1.360 283 D CA -0.164 53.849 54.000 0.022 0.000 0.862 283 D CB -0.085 40.731 40.800 0.027 0.000 1.078 283 D HN 0.415 nan 8.370 nan 0.000 0.487 284 N N 0.300 119.001 118.700 0.001 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 37.568 38.487 -0.036 0.000 1.115 284 N HN 0.468 nan 8.380 nan 0.000 0.593 285 K N 0.058 120.443 120.400 -0.025 0.000 2.098 285 K HA 0.652 4.972 4.320 0.000 0.000 0.258 285 K C -0.419 176.157 176.600 -0.040 0.000 0.973 285 K CA -0.653 55.615 56.287 -0.032 0.000 0.898 285 K CB 2.113 34.597 32.500 -0.026 0.000 1.057 285 K HN -0.161 nan 8.250 nan 0.000 0.447 286 V N 1.825 121.719 119.914 -0.034 0.000 2.604 286 V HA 0.364 4.484 4.120 0.000 0.000 0.305 286 V C -0.466 175.614 176.094 -0.023 0.000 1.043 286 V CA -0.652 61.634 62.300 -0.024 0.000 0.888 286 V CB 2.119 33.932 31.823 -0.017 0.000 0.995 286 V HN 0.974 nan 8.190 nan 0.000 0.429 287 T N 3.487 118.051 114.554 0.016 0.000 2.932 287 T HA 0.780 5.130 4.350 0.000 0.000 0.289 287 T C -0.747 173.941 174.700 -0.020 0.000 1.039 287 T CA -0.752 61.329 62.100 -0.032 0.000 1.024 287 T CB 1.843 70.737 68.868 0.044 0.000 1.090 287 T HN 0.335 nan 8.240 nan 0.000 0.496 288 L N 1.197 122.280 121.223 -0.234 0.000 2.346 288 L HA 0.681 5.021 4.340 0.000 0.000 0.274 288 L C -1.377 175.322 176.870 -0.286 0.000 1.007 288 L CA -0.824 53.960 54.840 -0.093 0.000 0.818 288 L CB 1.756 43.786 42.059 -0.048 0.000 1.284 288 L HN 0.736 nan 8.230 nan 0.000 0.424 289 W N 2.373 123.718 121.300 0.075 0.000 3.032 289 W HA 0.640 5.300 4.660 0.000 0.000 0.335 289 W C -0.477 176.283 176.519 0.401 0.000 1.154 289 W CA -0.629 56.832 57.345 0.193 0.000 1.204 289 W CB 1.692 31.222 29.460 0.116 0.000 1.416 289 W HN 0.194 nan 8.180 nan 0.000 0.521 290 K N 1.853 122.710 120.400 0.763 0.000 2.527 290 K HA 0.392 4.712 4.320 0.000 0.000 0.260 290 K C -1.268 175.543 176.600 0.352 0.000 0.937 290 K CA -0.613 56.038 56.287 0.608 0.000 0.826 290 K CB 2.388 35.069 32.500 0.302 0.000 1.359 290 K HN 0.682 nan 8.250 nan 0.000 0.434 291 E N 1.802 121.818 120.200 -0.307 0.000 2.171 291 E HA 0.337 4.687 4.350 0.000 0.000 0.271 291 E C -0.700 175.708 176.600 -0.320 0.000 0.916 291 E CA -0.842 55.172 56.400 -0.643 0.000 0.774 291 E CB 1.557 30.237 29.700 -1.701 0.000 1.128 291 E HN 0.558 nan 8.360 nan 0.000 0.403 292 S N 1.945 117.538 115.700 -0.178 0.000 2.645 292 S HA 0.093 4.563 4.470 0.000 0.000 0.266 292 S C 1.114 175.645 174.600 -0.115 0.000 1.258 292 S CA -0.731 57.409 58.200 -0.099 0.000 0.990 292 S CB 1.268 64.441 63.200 -0.045 0.000 0.967 292 S HN 0.467 nan 8.310 nan 0.000 0.556 293 V N 1.233 121.106 119.914 -0.069 0.000 3.330 293 V HA -0.112 4.008 4.120 0.000 0.000 0.273 293 V C 2.177 178.238 176.094 -0.055 0.000 1.179 293 V CA 1.731 63.996 62.300 -0.059 0.000 1.174 293 V CB -1.256 30.548 31.823 -0.033 0.000 0.794 293 V HN 0.934 nan 8.190 nan 0.000 0.527 294 D N 1.205 121.572 120.400 -0.056 0.000 2.144 294 D HA -0.081 4.559 4.640 0.000 0.000 0.199 294 D C 1.807 178.076 176.300 -0.052 0.000 0.984 294 D CA 1.536 55.511 54.000 -0.041 0.000 0.834 294 D CB 0.169 40.952 40.800 -0.029 0.000 0.955 294 D HN 0.555 nan 8.370 nan 0.000 0.465 295 G N 0.682 109.426 108.800 -0.093 0.000 2.135 295 G HA2 -0.184 3.776 3.960 0.000 0.000 0.183 295 G HA3 -0.184 3.776 3.960 0.000 0.000 0.183 295 G C -0.117 174.726 174.900 -0.095 0.000 1.004 295 G CA 0.452 45.493 45.100 -0.098 0.000 0.677 295 G HN 0.556 nan 8.290 nan 0.000 0.512 296 Q N -0.480 119.248 119.800 -0.119 0.000 2.340 296 Q HA 0.546 4.886 4.340 0.000 0.000 0.276 296 Q C -1.013 174.967 176.000 -0.033 0.000 1.048 296 Q CA -1.079 54.709 55.803 -0.025 0.000 0.832 296 Q CB 1.084 29.856 28.738 0.057 0.000 1.373 296 Q HN 0.248 nan 8.270 nan 0.000 0.409 297 W N 1.484 122.865 121.300 0.136 0.000 2.183 297 W HA 0.658 5.318 4.660 0.000 0.000 0.348 297 W C -0.168 176.534 176.519 0.305 0.000 1.257 297 W CA -0.200 57.279 57.345 0.222 0.000 1.324 297 W CB 1.032 30.613 29.460 0.203 0.000 1.144 297 W HN 0.370 nan 8.180 nan 0.000 0.622 298 V N 1.068 121.397 119.914 0.693 0.000 3.000 298 V HA 0.132 4.252 4.120 0.000 0.000 0.300 298 V C -0.646 175.580 176.094 0.219 0.000 1.251 298 V CA -1.544 61.045 62.300 0.481 0.000 0.972 298 V CB 1.500 33.446 31.823 0.205 0.000 1.065 298 V HN 0.706 nan 8.190 nan 0.000 0.431 299 C N 4.246 123.229 119.300 -0.527 0.000 2.634 299 C HA 0.307 4.767 4.460 0.000 0.000 0.418 299 C C 1.759 176.406 174.990 -0.572 0.000 1.373 299 C CA 0.226 58.441 59.018 -1.338 0.000 1.756 299 C CB -1.084 25.788 27.740 -1.447 0.000 2.589 299 C HN 0.785 nan 8.230 nan 0.000 0.602 300 I N 3.818 124.083 120.570 -0.507 0.000 3.616 300 I HA -0.014 4.156 4.170 0.000 0.000 0.296 300 I C 2.413 178.402 176.117 -0.212 0.000 1.226 300 I CA 0.784 61.945 61.300 -0.232 0.000 1.394 300 I CB -0.575 37.372 38.000 -0.088 0.000 1.171 300 I HN 0.840 nan 8.210 nan 0.000 0.442 301 S N 0.872 116.406 115.700 -0.277 0.000 2.389 301 S HA -0.273 4.197 4.470 0.000 0.000 0.231 301 S C 1.084 175.599 174.600 -0.142 0.000 1.052 301 S CA 1.285 59.377 58.200 -0.179 0.000 1.053 301 S CB -0.673 62.416 63.200 -0.184 0.000 0.886 301 S HN 0.550 nan 8.310 nan 0.000 0.456 302 D N 0.000 120.295 120.400 -0.175 0.000 6.856 302 D HA 0.000 4.640 4.640 0.000 0.000 0.175 302 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 302 D CB 0.000 40.725 40.800 -0.124 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683