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 3bg0_1_D 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 PXXXXXXXXG 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 0.000 176.295 176.300 -0.009 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 15 M N 1.789 121.384 119.600 -0.008 0.000 2.190 15 M HA 0.529 5.009 4.480 0.000 0.000 0.312 15 M C -1.183 175.120 176.300 0.006 0.000 0.990 15 M CA -0.668 54.625 55.300 -0.012 0.000 0.927 15 M CB 2.165 34.754 32.600 -0.018 0.000 1.571 15 M HN 0.108 nan 8.290 nan 0.000 0.427 16 I N 2.914 123.479 120.570 -0.009 0.000 2.612 16 I HA 0.145 4.315 4.170 0.000 0.000 0.295 16 I C 0.253 176.388 176.117 0.030 0.000 1.011 16 I CA -0.398 60.905 61.300 0.005 0.000 1.326 16 I CB 1.262 39.239 38.000 -0.037 0.000 1.427 16 I HN 0.839 nan 8.210 nan 0.000 0.537 17 H N 1.953 121.012 119.070 -0.019 0.000 2.292 17 H HA 0.194 4.750 4.556 0.000 0.000 0.325 17 H C -0.043 175.258 175.328 -0.046 0.000 1.119 17 H CA 0.774 56.836 56.048 0.022 0.000 1.617 17 H CB 0.606 30.459 29.762 0.153 0.000 1.502 17 H HN 0.582 nan 8.280 nan 0.000 0.615 18 D N -0.315 120.148 120.400 0.104 0.000 2.433 18 D HA 0.549 5.189 4.640 0.000 0.000 0.236 18 D C -1.502 174.801 176.300 0.005 0.000 1.026 18 D CA -0.513 53.485 54.000 -0.002 0.000 0.884 18 D CB 2.105 42.972 40.800 0.112 0.000 1.384 18 D HN 0.430 nan 8.370 nan 0.000 0.477 19 A N 2.630 125.441 122.820 -0.016 0.000 2.497 19 A HA 0.358 4.678 4.320 0.000 0.000 0.280 19 A C -1.155 176.448 177.584 0.031 0.000 1.065 19 A CA -0.653 51.374 52.037 -0.015 0.000 0.781 19 A CB 1.352 20.297 19.000 -0.091 0.000 1.289 19 A HN 0.456 nan 8.150 nan 0.000 0.415 20 Q N 3.051 122.922 119.800 0.117 0.000 2.331 20 Q HA 0.653 4.993 4.340 0.000 0.000 0.267 20 Q C -0.421 175.679 176.000 0.166 0.000 1.006 20 Q CA -0.692 55.208 55.803 0.163 0.000 0.818 20 Q CB 1.537 30.425 28.738 0.250 0.000 1.276 20 Q HN 0.865 nan 8.270 nan 0.000 0.450 21 M N 3.057 122.675 119.600 0.029 0.000 2.232 21 M HA 0.042 4.522 4.480 0.000 0.000 0.321 21 M C 0.126 176.217 176.300 -0.347 0.000 1.101 21 M CA 0.160 55.388 55.300 -0.119 0.000 1.181 21 M CB 0.521 33.060 32.600 -0.101 0.000 1.432 21 M HN 0.774 nan 8.290 nan 0.000 0.457 22 D N 1.341 121.294 120.400 -0.745 0.000 2.433 22 D HA -0.056 4.584 4.640 0.000 0.000 0.255 22 D C 0.530 176.605 176.300 -0.375 0.000 1.226 22 D CA -0.162 53.155 54.000 -1.138 0.000 1.015 22 D CB 0.200 39.969 40.800 -1.718 0.000 1.091 22 D HN 0.713 nan 8.370 nan 0.000 0.527 23 Y N 0.743 120.837 120.300 -0.343 0.000 2.036 23 Y HA -0.251 4.299 4.550 0.000 0.000 0.273 23 Y C 1.772 177.553 175.900 -0.198 0.000 1.135 23 Y CA 1.707 59.676 58.100 -0.217 0.000 1.106 23 Y CB -0.943 37.385 38.460 -0.220 0.000 0.976 23 Y HN 0.424 nan 8.280 nan 0.000 0.483 24 Y N 0.717 120.833 120.300 -0.306 0.000 2.632 24 Y HA 0.179 4.729 4.550 0.000 0.000 0.301 24 Y C 1.576 177.317 175.900 -0.265 0.000 1.172 24 Y CA 0.643 58.521 58.100 -0.370 0.000 1.328 24 Y CB -0.699 37.636 38.460 -0.208 0.000 1.016 24 Y HN 0.366 nan 8.280 nan 0.000 0.529 25 G N 0.356 109.078 108.800 -0.130 0.000 2.422 25 G HA2 -0.238 3.722 3.960 0.000 0.000 0.290 25 G HA3 -0.238 3.722 3.960 0.000 0.000 0.290 25 G C 0.415 175.264 174.900 -0.085 0.000 1.059 25 G CA 0.579 45.605 45.100 -0.123 0.000 1.242 25 G HN 0.394 nan 8.290 nan 0.000 0.520 26 T N -0.498 113.987 114.554 -0.115 0.000 3.388 26 T HA 0.231 4.581 4.350 0.000 0.000 0.254 26 T C 1.427 176.082 174.700 -0.076 0.000 1.002 26 T CA 0.631 62.685 62.100 -0.075 0.000 1.164 26 T CB 0.343 69.175 68.868 -0.060 0.000 1.184 26 T HN 0.474 nan 8.240 nan 0.000 0.399 27 R N 0.701 121.109 120.500 -0.154 0.000 2.541 27 R HA 0.792 5.132 4.340 0.000 0.000 0.254 27 R C -0.911 175.317 176.300 -0.119 0.000 1.130 27 R CA -0.557 55.501 56.100 -0.071 0.000 1.152 27 R CB 0.443 30.753 30.300 0.017 0.000 1.222 27 R HN 0.229 nan 8.270 nan 0.000 0.579 28 L N 0.154 121.413 121.223 0.060 0.000 2.676 28 L HA 0.540 4.880 4.340 0.000 0.000 0.262 28 L C -1.346 175.611 176.870 0.145 0.000 0.965 28 L CA -0.501 54.366 54.840 0.045 0.000 0.920 28 L CB 1.469 43.504 42.059 -0.041 0.000 1.260 28 L HN 0.785 nan 8.230 nan 0.000 0.422 29 A N 3.134 126.196 122.820 0.404 0.000 2.340 29 A HA 0.826 5.146 4.320 0.000 0.000 0.268 29 A C -0.122 177.460 177.584 -0.003 0.000 1.100 29 A CA 0.042 52.201 52.037 0.203 0.000 0.803 29 A CB 0.846 19.968 19.000 0.203 0.000 1.043 29 A HN 0.660 nan 8.150 nan 0.000 0.488 30 T N 0.003 114.488 114.554 -0.115 0.000 2.883 30 T HA 0.655 5.005 4.350 0.000 0.000 0.296 30 T C -0.790 173.862 174.700 -0.080 0.000 1.117 30 T CA 0.139 62.148 62.100 -0.151 0.000 1.006 30 T CB 1.300 69.960 68.868 -0.346 0.000 1.191 30 T HN 1.722 nan 8.240 nan 0.000 0.508 31 C N 0.647 119.920 119.300 -0.045 0.000 3.181 31 C HA 0.925 5.385 4.460 0.000 0.000 0.362 31 C C -0.511 174.480 174.990 0.002 0.000 1.125 31 C CA -0.821 58.184 59.018 -0.021 0.000 1.265 31 C CB 0.639 28.373 27.740 -0.009 0.000 1.632 31 C HN 1.120 nan 8.230 nan 0.000 0.525 32 S N 1.313 117.002 115.700 -0.018 0.000 2.732 32 S HA 0.661 5.131 4.470 0.000 0.000 0.293 32 S C 0.579 175.135 174.600 -0.074 0.000 1.159 32 S CA 0.071 58.266 58.200 -0.008 0.000 0.847 32 S CB 1.196 64.396 63.200 0.001 0.000 1.169 32 S HN 1.373 nan 8.310 nan 0.000 0.501 33 S N 1.328 116.988 115.700 -0.067 0.000 2.462 33 S HA -0.144 4.326 4.470 0.000 0.000 0.243 33 S C 1.149 175.685 174.600 -0.106 0.000 1.003 33 S CA 1.477 59.602 58.200 -0.126 0.000 0.970 33 S CB -0.871 62.295 63.200 -0.056 0.000 0.762 33 S HN 0.881 nan 8.310 nan 0.000 0.510 34 D N 1.165 121.526 120.400 -0.064 0.000 2.332 34 D HA -0.051 4.589 4.640 0.000 0.000 0.244 34 D C 0.284 176.557 176.300 -0.045 0.000 1.136 34 D CA -0.005 53.968 54.000 -0.046 0.000 0.884 34 D CB -0.360 40.424 40.800 -0.027 0.000 0.906 34 D HN 0.382 nan 8.370 nan 0.000 0.520 35 R N -1.004 119.455 120.500 -0.068 0.000 3.875 35 R HA -0.121 4.219 4.340 0.000 0.000 0.321 35 R C -0.580 175.729 176.300 0.015 0.000 1.196 35 R CA 0.618 56.701 56.100 -0.028 0.000 0.868 35 R CB -2.792 27.505 30.300 -0.005 0.000 1.333 35 R HN 0.074 nan 8.270 nan 0.000 0.522 36 S N 0.545 116.237 115.700 -0.013 0.000 2.498 36 S HA 0.429 4.899 4.470 0.000 0.000 0.317 36 S C 0.092 174.669 174.600 -0.038 0.000 1.090 36 S CA -0.739 57.446 58.200 -0.024 0.000 1.089 36 S CB 2.332 65.512 63.200 -0.033 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.259 125.124 119.914 -0.082 0.000 2.304 37 V HA 0.225 4.345 4.120 0.000 0.000 0.262 37 V C 0.193 176.164 176.094 -0.205 0.000 1.061 37 V CA -0.444 61.775 62.300 -0.136 0.000 0.872 37 V CB -0.162 31.552 31.823 -0.181 0.000 1.077 37 V HN 0.681 nan 8.190 nan 0.000 0.480 38 K N 4.963 125.320 120.400 -0.072 0.000 2.174 38 K HA 0.617 4.937 4.320 0.000 0.000 0.275 38 K C -0.540 176.101 176.600 0.069 0.000 1.015 38 K CA -0.391 55.928 56.287 0.053 0.000 0.933 38 K CB 1.812 34.556 32.500 0.407 0.000 1.025 38 K HN 0.496 nan 8.250 nan 0.000 0.463 39 I N 4.625 125.235 120.570 0.066 0.000 2.555 39 I HA 0.181 4.351 4.170 0.000 0.000 0.275 39 I C -0.432 175.872 176.117 0.313 0.000 1.082 39 I CA -0.622 60.727 61.300 0.082 0.000 1.167 39 I CB 0.074 37.916 38.000 -0.263 0.000 1.312 39 I HN 0.390 nan 8.210 nan 0.000 0.493 40 F N 2.941 122.872 119.950 -0.031 0.000 2.266 40 F HA 0.354 4.881 4.527 0.000 0.000 0.287 40 F C 0.753 176.558 175.800 0.009 0.000 1.255 40 F CA -0.490 57.501 58.000 -0.016 0.000 1.201 40 F CB 0.143 39.135 39.000 -0.014 0.000 1.450 40 F HN 0.312 nan 8.300 nan 0.000 0.510 41 D N -1.041 119.493 120.400 0.224 0.000 2.931 41 D HA 0.302 4.942 4.640 0.000 0.000 0.215 41 D C -1.514 174.838 176.300 0.087 0.000 1.297 41 D CA -0.204 53.867 54.000 0.118 0.000 0.892 41 D CB 1.709 42.567 40.800 0.098 0.000 1.642 41 D HN 0.145 nan 8.370 nan 0.000 0.560 42 V N 5.024 124.969 119.914 0.051 0.000 2.219 42 V HA 0.349 4.469 4.120 0.000 0.000 0.267 42 V C 0.772 176.874 176.094 0.014 0.000 1.266 42 V CA -0.515 61.807 62.300 0.036 0.000 1.270 42 V CB -0.309 31.527 31.823 0.023 0.000 1.356 42 V HN 0.290 nan 8.190 nan 0.000 0.490 43 R N 3.643 124.151 120.500 0.014 0.000 2.325 43 R HA 0.288 4.628 4.340 0.000 0.000 0.323 43 R C -0.193 176.109 176.300 0.003 0.000 1.177 43 R CA -0.173 55.929 56.100 0.004 0.000 1.018 43 R CB -0.059 30.243 30.300 0.003 0.000 1.070 43 R HN 0.610 nan 8.270 nan 0.000 0.495 44 N N 2.023 120.724 118.700 0.000 0.000 2.890 44 N HA -0.131 4.609 4.740 0.000 0.000 0.257 44 N C 0.770 176.282 175.510 0.004 0.000 1.111 44 N CA 0.908 53.958 53.050 0.000 0.000 0.669 44 N CB -1.067 37.420 38.487 -0.000 0.000 0.950 44 N HN 0.991 nan 8.380 nan 0.000 0.568 45 G N -1.189 107.613 108.800 0.004 0.000 2.366 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 45 G C 0.573 175.482 174.900 0.015 0.000 0.986 45 G CA 1.219 46.323 45.100 0.007 0.000 0.632 45 G HN 1.055 nan 8.290 nan 0.000 0.555 46 G N -0.222 108.588 108.800 0.017 0.000 2.332 46 G HA2 0.581 4.541 3.960 0.000 0.000 0.310 46 G HA3 0.581 4.541 3.960 0.000 0.000 0.310 46 G C -0.043 174.882 174.900 0.042 0.000 1.123 46 G CA -0.342 44.772 45.100 0.024 0.000 0.873 46 G HN 0.484 nan 8.290 nan 0.000 0.460 47 Q N 0.383 120.221 119.800 0.064 0.000 2.299 47 Q HA 0.478 4.818 4.340 0.000 0.000 0.246 47 Q C -0.460 175.565 176.000 0.041 0.000 0.935 47 Q CA 0.161 56.037 55.803 0.121 0.000 0.887 47 Q CB 1.905 30.778 28.738 0.225 0.000 1.223 47 Q HN 0.459 nan 8.270 nan 0.000 0.439 48 I N 3.326 123.905 120.570 0.015 0.000 2.628 48 I HA 0.039 4.209 4.170 0.000 0.000 0.271 48 I C -0.837 175.158 176.117 -0.202 0.000 1.237 48 I CA -0.677 60.565 61.300 -0.097 0.000 1.036 48 I CB 1.158 39.136 38.000 -0.037 0.000 1.285 48 I HN 0.479 nan 8.210 nan 0.000 0.500 49 L N 5.685 126.590 121.223 -0.531 0.000 2.581 49 L HA 0.039 4.379 4.340 0.000 0.000 0.299 49 L C 0.225 176.949 176.870 -0.244 0.000 1.261 49 L CA 1.490 55.950 54.840 -0.634 0.000 0.866 49 L CB 0.339 41.925 42.059 -0.787 0.000 1.113 49 L HN 0.577 nan 8.230 nan 0.000 0.514 50 I N 2.286 122.768 120.570 -0.147 0.000 4.046 50 I HA 0.376 4.546 4.170 0.000 0.000 0.285 50 I C 0.494 176.556 176.117 -0.091 0.000 1.183 50 I CA 0.445 61.702 61.300 -0.072 0.000 1.337 50 I CB 0.240 38.244 38.000 0.006 0.000 1.478 50 I HN 0.746 nan 8.210 nan 0.000 0.452 51 A N 0.230 122.956 122.820 -0.156 0.000 2.498 51 A HA 0.554 4.874 4.320 0.000 0.000 0.298 51 A C -1.637 175.816 177.584 -0.219 0.000 1.075 51 A CA -0.323 51.598 52.037 -0.193 0.000 0.714 51 A CB 1.779 20.606 19.000 -0.288 0.000 1.299 51 A HN 0.136 nan 8.150 nan 0.000 0.407 52 D N 2.544 122.822 120.400 -0.202 0.000 2.408 52 D HA 0.335 4.975 4.640 0.000 0.000 0.261 52 D C -1.017 175.131 176.300 -0.254 0.000 1.190 52 D CA -0.104 53.780 54.000 -0.192 0.000 0.910 52 D CB 0.530 41.258 40.800 -0.120 0.000 1.097 52 D HN 0.496 nan 8.370 nan 0.000 0.522 53 L N 3.611 124.576 121.223 -0.431 0.000 2.363 53 L HA 0.406 4.746 4.340 0.000 0.000 0.286 53 L C 0.988 177.636 176.870 -0.370 0.000 1.106 53 L CA -0.287 54.185 54.840 -0.613 0.000 0.859 53 L CB 0.484 41.650 42.059 -1.488 0.000 1.223 53 L HN 0.036 nan 8.230 nan 0.000 0.446 54 R N 2.289 122.693 120.500 -0.161 0.000 2.312 54 R HA 0.534 4.874 4.340 0.000 0.000 0.311 54 R C 0.696 177.013 176.300 0.027 0.000 1.004 54 R CA -0.037 56.034 56.100 -0.048 0.000 0.902 54 R CB 1.633 31.910 30.300 -0.039 0.000 1.073 54 R HN 0.868 nan 8.270 nan 0.000 0.457 55 G N 2.408 111.203 108.800 -0.007 0.000 4.636 55 G HA2 0.000 3.960 3.960 0.000 0.000 0.212 55 G HA3 0.000 3.960 3.960 0.000 0.000 0.212 55 G C -0.658 174.041 174.900 -0.334 0.000 0.829 55 G CA -0.375 44.661 45.100 -0.107 0.000 0.833 55 G HN 0.521 nan 8.290 nan 0.000 0.510 56 H N 0.591 119.669 119.070 0.013 0.000 2.547 56 H HA 0.329 4.885 4.556 0.000 0.000 0.342 56 H C -0.040 175.245 175.328 -0.071 0.000 1.048 56 H CA -0.459 55.559 56.048 -0.051 0.000 1.204 56 H CB 2.086 31.805 29.762 -0.071 0.000 1.493 56 H HN 0.200 nan 8.280 nan 0.000 0.511 57 E N 1.862 122.078 120.200 0.026 0.000 2.526 57 E HA 0.124 4.474 4.350 0.000 0.000 0.198 57 E C 0.619 177.199 176.600 -0.033 0.000 1.091 57 E CA -0.066 56.320 56.400 -0.023 0.000 0.880 57 E CB 0.476 30.143 29.700 -0.055 0.000 0.873 57 E HN 0.678 nan 8.360 nan 0.000 0.527 58 G N 1.598 110.378 108.800 -0.033 0.000 2.677 58 G HA2 0.266 4.226 3.960 0.000 0.000 0.291 58 G HA3 0.266 4.226 3.960 0.000 0.000 0.291 58 G C -2.997 171.798 174.900 -0.175 0.000 1.435 58 G CA -1.259 43.815 45.100 -0.043 0.000 0.826 58 G HN -0.243 nan 8.290 nan 0.000 0.491 59 P HA 0.128 nan 4.420 nan 0.000 0.266 59 P C -0.003 176.792 177.300 -0.841 0.000 1.186 59 P CA 0.064 62.838 63.100 -0.543 0.000 0.767 59 P CB 0.989 32.272 31.700 -0.696 0.000 0.820 60 V N 3.208 122.743 119.914 -0.631 0.000 2.509 60 V HA 0.134 4.254 4.120 0.000 0.000 0.284 60 V C 1.089 176.859 176.094 -0.541 0.000 1.047 60 V CA 0.017 61.966 62.300 -0.585 0.000 0.952 60 V CB 0.734 32.392 31.823 -0.275 0.000 0.988 60 V HN 0.716 nan 8.190 nan 0.000 0.469 61 W N 1.348 122.519 121.300 -0.216 0.000 2.887 61 W HA 0.225 4.885 4.660 0.000 0.000 0.299 61 W C 1.157 177.711 176.519 0.059 0.000 1.038 61 W CA -0.108 57.099 57.345 -0.229 0.000 1.687 61 W CB 0.122 29.478 29.460 -0.173 0.000 1.253 61 W HN 0.417 nan 8.180 nan 0.000 0.497 62 Q N 0.420 120.421 119.800 0.336 0.000 2.204 62 Q HA 0.533 4.873 4.340 0.000 0.000 0.254 62 Q C -1.202 174.886 176.000 0.147 0.000 0.981 62 Q CA -0.426 55.528 55.803 0.250 0.000 0.897 62 Q CB 2.055 30.931 28.738 0.229 0.000 1.273 62 Q HN -0.091 nan 8.270 nan 0.000 0.464 63 V N 0.609 120.609 119.914 0.143 0.000 2.925 63 V HA 0.883 5.003 4.120 0.000 0.000 0.311 63 V C -1.381 174.822 176.094 0.181 0.000 1.104 63 V CA -0.667 61.709 62.300 0.128 0.000 0.954 63 V CB 1.918 33.802 31.823 0.102 0.000 1.022 63 V HN 0.849 nan 8.190 nan 0.000 0.427 64 A N 2.447 125.397 122.820 0.217 0.000 2.437 64 A HA 0.742 5.062 4.320 0.000 0.000 0.293 64 A C -1.768 176.127 177.584 0.519 0.000 1.038 64 A CA -0.511 51.759 52.037 0.388 0.000 0.708 64 A CB 0.868 20.085 19.000 0.361 0.000 1.251 64 A HN 0.723 nan 8.150 nan 0.000 0.409 65 W N 1.800 123.276 121.300 0.293 0.000 2.261 65 W HA 0.560 5.220 4.660 0.000 0.000 0.323 65 W C 0.650 177.022 176.519 -0.245 0.000 1.243 65 W CA 0.841 58.248 57.345 0.103 0.000 1.210 65 W CB 1.588 31.097 29.460 0.082 0.000 1.149 65 W HN 0.951 nan 8.180 nan 0.000 0.562 66 A N 2.546 125.105 122.820 -0.435 0.000 2.252 66 A HA 0.252 4.572 4.320 0.000 0.000 0.305 66 A C -0.417 176.950 177.584 -0.361 0.000 1.097 66 A CA -0.590 50.843 52.037 -1.006 0.000 0.849 66 A CB 0.213 18.267 19.000 -1.577 0.000 1.142 66 A HN 0.679 nan 8.150 nan 0.000 0.499 67 H N 2.352 121.147 119.070 -0.459 0.000 2.975 67 H HA 0.064 4.620 4.556 0.000 0.000 0.303 67 H C -1.375 173.868 175.328 -0.142 0.000 1.023 67 H CA -0.923 54.917 56.048 -0.347 0.000 1.473 67 H CB 1.035 30.604 29.762 -0.321 0.000 1.498 67 H HN 0.368 nan 8.280 nan 0.000 0.549 68 P HA -0.245 nan 4.420 nan 0.000 0.222 68 P C 1.545 178.898 177.300 0.088 0.000 1.139 68 P CA 1.050 64.124 63.100 -0.043 0.000 0.790 68 P CB -0.096 31.639 31.700 0.059 0.000 0.757 69 M N -1.056 118.706 119.600 0.271 0.000 2.446 69 M HA -0.137 4.343 4.480 0.000 0.000 0.263 69 M C 0.004 176.306 176.300 0.003 0.000 1.066 69 M CA 1.572 57.005 55.300 0.223 0.000 1.087 69 M CB -0.248 32.540 32.600 0.312 0.000 1.406 69 M HN -0.170 nan 8.290 nan 0.000 0.459 70 Y N 0.459 120.762 120.300 0.005 0.000 2.553 70 Y HA 0.572 5.122 4.550 0.000 0.000 0.369 70 Y C 0.884 176.758 175.900 -0.043 0.000 0.964 70 Y CA -0.599 57.484 58.100 -0.027 0.000 1.156 70 Y CB -0.649 37.760 38.460 -0.085 0.000 1.218 70 Y HN 0.389 nan 8.280 nan 0.000 0.630 71 G N 1.671 110.527 108.800 0.094 0.000 2.575 71 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 71 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 71 G C -0.427 174.508 174.900 0.058 0.000 1.264 71 G CA -0.231 44.893 45.100 0.041 0.000 0.935 71 G HN 0.544 nan 8.290 nan 0.000 0.568 72 N N -0.153 118.557 118.700 0.016 0.000 2.518 72 N HA 0.605 5.345 4.740 0.000 0.000 0.254 72 N C -0.583 174.965 175.510 0.064 0.000 0.979 72 N CA -0.397 52.722 53.050 0.115 0.000 0.930 72 N CB 1.300 39.901 38.487 0.189 0.000 1.152 72 N HN 0.562 nan 8.380 nan 0.000 0.505 73 I N 2.110 122.723 120.570 0.072 0.000 2.474 73 I HA 0.468 4.638 4.170 0.000 0.000 0.294 73 I C -1.007 175.064 176.117 -0.076 0.000 1.005 73 I CA -0.921 60.383 61.300 0.005 0.000 1.113 73 I CB 1.679 39.578 38.000 -0.168 0.000 1.289 73 I HN 0.263 nan 8.210 nan 0.000 0.436 74 L N 5.838 127.071 121.223 0.017 0.000 2.401 74 L HA 0.934 5.274 4.340 0.000 0.000 0.266 74 L C -1.064 175.951 176.870 0.241 0.000 0.991 74 L CA -0.216 54.524 54.840 -0.168 0.000 0.818 74 L CB 1.896 43.618 42.059 -0.561 0.000 1.321 74 L HN 0.691 nan 8.230 nan 0.000 0.413 75 A N 2.442 125.433 122.820 0.285 0.000 2.374 75 A HA 0.846 5.166 4.320 0.000 0.000 0.305 75 A C -1.060 176.623 177.584 0.165 0.000 1.053 75 A CA -0.065 52.108 52.037 0.228 0.000 0.726 75 A CB 1.539 20.670 19.000 0.218 0.000 1.229 75 A HN 0.858 nan 8.150 nan 0.000 0.431 76 S N 0.527 116.329 115.700 0.171 0.000 2.538 76 S HA 0.718 5.189 4.470 0.000 0.000 0.288 76 S C -0.037 174.577 174.600 0.022 0.000 1.108 76 S CA -0.319 57.978 58.200 0.161 0.000 0.971 76 S CB 0.588 64.001 63.200 0.355 0.000 1.041 76 S HN 1.855 nan 8.310 nan 0.000 0.483 77 C N 0.721 119.968 119.300 -0.088 0.000 2.423 77 C HA 1.009 5.469 4.460 0.000 0.000 0.378 77 C C 0.282 175.052 174.990 -0.367 0.000 1.244 77 C CA -0.493 58.424 59.018 -0.169 0.000 1.978 77 C CB 0.971 28.665 27.740 -0.077 0.000 2.252 77 C HN 1.074 nan 8.230 nan 0.000 0.526 78 S N -1.969 113.527 115.700 -0.341 0.000 2.643 78 S HA 0.411 4.881 4.470 0.000 0.000 0.270 78 S C -0.648 173.851 174.600 -0.168 0.000 1.166 78 S CA -0.322 57.592 58.200 -0.477 0.000 0.815 78 S CB 0.886 63.585 63.200 -0.834 0.000 1.139 78 S HN 1.061 nan 8.310 nan 0.000 0.472 79 Y N 2.035 122.092 120.300 -0.406 0.000 2.632 79 Y HA 0.140 4.690 4.550 0.000 0.000 0.301 79 Y C 1.501 177.371 175.900 -0.050 0.000 1.172 79 Y CA 1.561 59.628 58.100 -0.055 0.000 1.328 79 Y CB -0.127 38.291 38.460 -0.071 0.000 1.016 79 Y HN 0.704 nan 8.280 nan 0.000 0.529 80 D N -0.181 120.096 120.400 -0.205 0.000 2.323 80 D HA -0.064 4.576 4.640 0.000 0.000 0.239 80 D C 0.599 176.794 176.300 -0.176 0.000 1.129 80 D CA 0.205 54.076 54.000 -0.216 0.000 0.865 80 D CB -0.409 40.347 40.800 -0.074 0.000 0.913 80 D HN 0.444 nan 8.370 nan 0.000 0.517 81 R N -1.393 119.014 120.500 -0.155 0.000 4.016 81 R HA -0.187 4.153 4.340 0.000 0.000 0.385 81 R C -0.200 176.023 176.300 -0.129 0.000 1.158 81 R CA 1.298 57.331 56.100 -0.111 0.000 1.117 81 R CB -1.845 28.383 30.300 -0.120 0.000 1.635 81 R HN 0.306 nan 8.270 nan 0.000 0.560 82 K N 0.280 120.612 120.400 -0.113 0.000 2.328 82 K HA 0.671 4.991 4.320 0.000 0.000 0.246 82 K C -0.804 175.740 176.600 -0.092 0.000 0.955 82 K CA -0.855 55.356 56.287 -0.127 0.000 0.817 82 K CB 2.977 35.417 32.500 -0.100 0.000 1.208 82 K HN -0.175 nan 8.250 nan 0.000 0.432 83 V N 3.608 123.434 119.914 -0.146 0.000 2.540 83 V HA 0.472 4.592 4.120 0.000 0.000 0.302 83 V C -0.789 175.174 176.094 -0.219 0.000 1.035 83 V CA -0.726 61.489 62.300 -0.142 0.000 0.873 83 V CB 1.551 33.258 31.823 -0.193 0.000 0.992 83 V HN 0.578 nan 8.190 nan 0.000 0.428 84 I N 5.920 126.345 120.570 -0.242 0.000 2.474 84 I HA 0.534 4.704 4.170 0.000 0.000 0.294 84 I C -0.685 175.020 176.117 -0.686 0.000 1.005 84 I CA -0.539 60.397 61.300 -0.608 0.000 1.113 84 I CB 2.055 39.443 38.000 -1.020 0.000 1.289 84 I HN 0.376 nan 8.210 nan 0.000 0.436 85 I N 4.706 124.865 120.570 -0.685 0.000 2.382 85 I HA 0.253 4.423 4.170 0.000 0.000 0.286 85 I C -1.357 174.554 176.117 -0.343 0.000 1.002 85 I CA -0.457 60.602 61.300 -0.401 0.000 1.135 85 I CB 0.949 38.778 38.000 -0.286 0.000 1.288 85 I HN 0.463 nan 8.210 nan 0.000 0.448 86 W N 6.099 127.442 121.300 0.072 0.000 2.314 86 W HA 0.626 5.286 4.660 0.000 0.000 0.310 86 W C 0.484 177.139 176.519 0.226 0.000 1.075 86 W CA -0.615 56.828 57.345 0.164 0.000 1.253 86 W CB 0.562 30.145 29.460 0.205 0.000 1.238 86 W HN 0.439 nan 8.180 nan 0.000 0.440 87 R N 1.729 122.410 120.500 0.302 0.000 2.519 87 R HA 0.528 4.868 4.340 0.000 0.000 0.244 87 R C -0.687 175.456 176.300 -0.262 0.000 1.241 87 R CA -0.410 55.722 56.100 0.054 0.000 1.120 87 R CB 0.818 31.145 30.300 0.045 0.000 1.333 87 R HN 0.594 nan 8.270 nan 0.000 0.587 88 E N -0.181 119.763 120.200 -0.428 0.000 2.347 88 E HA 0.165 4.515 4.350 0.000 0.000 0.285 88 E C -1.717 174.670 176.600 -0.357 0.000 0.925 88 E CA -0.275 55.688 56.400 -0.727 0.000 0.779 88 E CB 1.494 30.422 29.700 -1.286 0.000 1.233 88 E HN 0.605 nan 8.360 nan 0.000 0.414 89 E N 3.629 123.667 120.200 -0.271 0.000 3.626 89 E HA 0.206 4.556 4.350 0.000 0.000 0.245 89 E C -1.121 175.410 176.600 -0.114 0.000 1.236 89 E CA -0.454 55.861 56.400 -0.143 0.000 1.072 89 E CB 0.592 30.246 29.700 -0.076 0.000 1.309 89 E HN 0.510 nan 8.360 nan 0.000 0.400 90 N N 0.962 119.584 118.700 -0.131 0.000 2.606 90 N HA -0.165 4.575 4.740 0.000 0.000 0.274 90 N C 0.619 176.087 175.510 -0.069 0.000 1.242 90 N CA 1.209 54.210 53.050 -0.081 0.000 0.648 90 N CB -0.941 37.519 38.487 -0.046 0.000 0.904 90 N HN 0.799 nan 8.380 nan 0.000 0.550 91 G N 0.635 109.388 108.800 -0.079 0.000 2.270 91 G HA2 -0.343 3.617 3.960 0.000 0.000 0.268 91 G HA3 -0.343 3.617 3.960 0.000 0.000 0.268 91 G C 0.325 175.221 174.900 -0.008 0.000 0.982 91 G CA 1.095 46.194 45.100 -0.002 0.000 0.628 91 G HN 0.761 nan 8.290 nan 0.000 0.544 92 T N 0.928 115.426 114.554 -0.093 0.000 2.848 92 T HA 0.365 4.715 4.350 0.000 0.000 0.283 92 T C -0.298 174.331 174.700 -0.118 0.000 0.919 92 T CA -0.002 62.067 62.100 -0.052 0.000 1.071 92 T CB 0.062 68.901 68.868 -0.048 0.000 0.912 92 T HN 0.317 nan 8.240 nan 0.000 0.570 93 W N 3.379 124.700 121.300 0.035 0.000 2.288 93 W HA 0.381 5.041 4.660 0.000 0.000 0.325 93 W C 0.731 177.301 176.519 0.084 0.000 1.019 93 W CA -0.659 56.712 57.345 0.044 0.000 1.403 93 W CB 0.560 30.008 29.460 -0.020 0.000 1.226 93 W HN 0.634 nan 8.180 nan 0.000 0.391 94 E N 1.172 121.561 120.200 0.315 0.000 2.449 94 E HA 0.383 4.733 4.350 0.000 0.000 0.254 94 E C -1.027 175.797 176.600 0.374 0.000 0.907 94 E CA -1.451 55.128 56.400 0.299 0.000 0.840 94 E CB 1.748 31.545 29.700 0.162 0.000 1.459 94 E HN 0.009 nan 8.360 nan 0.000 0.407 95 K N 1.105 121.650 120.400 0.241 0.000 2.293 95 K HA 0.183 4.503 4.320 0.000 0.000 0.267 95 K C 0.069 176.699 176.600 0.051 0.000 1.010 95 K CA -0.088 56.243 56.287 0.073 0.000 0.875 95 K CB 0.660 33.114 32.500 -0.077 0.000 1.106 95 K HN 0.495 nan 8.250 nan 0.000 0.450 96 S N 2.249 117.991 115.700 0.070 0.000 2.556 96 S HA 0.071 4.541 4.470 0.000 0.000 0.216 96 S C -0.046 174.686 174.600 0.219 0.000 0.970 96 S CA -0.050 58.238 58.200 0.147 0.000 0.912 96 S CB -0.221 63.092 63.200 0.189 0.000 0.790 96 S HN 0.812 nan 8.310 nan 0.000 0.504 97 H N -0.169 118.851 119.070 -0.084 0.000 2.938 97 H HA 0.510 5.066 4.556 0.000 0.000 0.273 97 H C -1.884 173.256 175.328 -0.314 0.000 1.380 97 H CA -0.555 55.390 56.048 -0.173 0.000 1.314 97 H CB 0.849 30.417 29.762 -0.323 0.000 1.880 97 H HN 0.241 nan 8.280 nan 0.000 0.489 98 E N 1.946 121.497 120.200 -1.083 0.000 2.366 98 E HA 0.276 4.626 4.350 0.000 0.000 0.278 98 E C -1.878 174.306 176.600 -0.694 0.000 0.923 98 E CA -0.767 55.202 56.400 -0.720 0.000 0.761 98 E CB 1.876 31.285 29.700 -0.484 0.000 1.231 98 E HN 0.638 nan 8.360 nan 0.000 0.443 99 H N 2.162 120.951 119.070 -0.468 0.000 3.108 99 H HA 0.537 5.093 4.556 0.000 0.000 0.329 99 H C -1.758 173.438 175.328 -0.220 0.000 0.978 99 H CA -0.168 55.709 56.048 -0.284 0.000 1.413 99 H CB 1.633 31.279 29.762 -0.193 0.000 1.670 99 H HN 0.515 nan 8.280 nan 0.000 0.512 100 A N 3.764 126.258 122.820 -0.542 0.000 3.154 100 A HA 0.301 4.621 4.320 0.000 0.000 0.310 100 A C 1.290 178.605 177.584 -0.449 0.000 1.093 100 A CA 0.068 51.854 52.037 -0.418 0.000 1.006 100 A CB -0.365 18.490 19.000 -0.242 0.000 1.084 100 A HN 0.775 nan 8.150 nan 0.000 0.549 101 G N -0.738 107.593 108.800 -0.783 0.000 3.088 101 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 101 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 101 G C 0.385 175.383 174.900 0.163 0.000 1.173 101 G CA 0.069 44.990 45.100 -0.298 0.000 0.779 101 G HN 0.734 nan 8.290 nan 0.000 0.540 102 H N -0.370 118.593 119.070 -0.179 0.000 2.524 102 H HA 0.190 4.746 4.556 0.000 0.000 0.353 102 H C -0.111 175.165 175.328 -0.087 0.000 1.136 102 H CA -0.998 54.992 56.048 -0.096 0.000 1.193 102 H CB 2.412 32.130 29.762 -0.072 0.000 1.558 102 H HN 0.007 nan 8.280 nan 0.000 0.515 103 D N 0.934 121.361 120.400 0.046 0.000 2.347 103 D HA 0.007 4.647 4.640 0.000 0.000 0.215 103 D C 0.246 176.548 176.300 0.004 0.000 0.976 103 D CA 0.802 54.804 54.000 0.004 0.000 0.884 103 D CB 0.597 41.392 40.800 -0.009 0.000 0.915 103 D HN 0.237 nan 8.370 nan 0.000 0.526 104 S N -0.963 114.759 115.700 0.036 0.000 2.971 104 S HA 0.283 4.753 4.470 0.000 0.000 0.320 104 S C -0.231 174.416 174.600 0.077 0.000 1.111 104 S CA -0.667 57.562 58.200 0.049 0.000 0.870 104 S CB 1.902 65.152 63.200 0.082 0.000 1.331 104 S HN 0.050 nan 8.310 nan 0.000 0.635 105 S N 0.350 116.169 115.700 0.197 0.000 2.569 105 S HA 0.255 4.725 4.470 0.000 0.000 0.274 105 S C -0.693 174.033 174.600 0.211 0.000 1.353 105 S CA -0.235 58.169 58.200 0.340 0.000 1.023 105 S CB -0.006 63.600 63.200 0.676 0.000 0.876 105 S HN 0.414 nan 8.310 nan 0.000 0.540 106 V N 5.662 125.713 119.914 0.227 0.000 2.305 106 V HA 0.293 4.413 4.120 0.000 0.000 0.275 106 V C 0.744 176.956 176.094 0.197 0.000 1.020 106 V CA -0.830 61.541 62.300 0.118 0.000 0.811 106 V CB 0.976 32.796 31.823 -0.005 0.000 1.031 106 V HN 0.890 nan 8.190 nan 0.000 0.439 107 N N 1.802 120.533 118.700 0.050 0.000 2.309 107 N HA -0.042 4.698 4.740 0.000 0.000 0.182 107 N C 0.765 176.286 175.510 0.017 0.000 1.018 107 N CA 0.822 53.826 53.050 -0.078 0.000 0.876 107 N CB 0.435 38.781 38.487 -0.235 0.000 0.972 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.907 114.797 115.700 0.007 0.000 2.596 108 S HA 0.618 5.088 4.470 0.000 0.000 0.270 108 S C -1.453 173.128 174.600 -0.032 0.000 1.155 108 S CA -0.647 57.565 58.200 0.021 0.000 0.827 108 S CB 1.515 64.719 63.200 0.006 0.000 1.130 108 S HN -0.202 nan 8.310 nan 0.000 0.467 109 V N 1.092 120.990 119.914 -0.026 0.000 3.114 109 V HA 0.834 4.954 4.120 0.000 0.000 0.308 109 V C -0.806 175.242 176.094 -0.076 0.000 1.168 109 V CA -0.573 61.657 62.300 -0.117 0.000 1.015 109 V CB 1.809 33.527 31.823 -0.175 0.000 1.050 109 V HN 1.095 nan 8.190 nan 0.000 0.433 110 C N 2.247 121.450 119.300 -0.162 0.000 3.241 110 C HA 0.637 5.097 4.460 0.000 0.000 0.348 110 C C -2.038 172.816 174.990 -0.228 0.000 1.180 110 C CA -0.863 58.142 59.018 -0.022 0.000 1.273 110 C CB 1.125 29.009 27.740 0.239 0.000 1.620 110 C HN 0.918 nan 8.230 nan 0.000 0.510 111 W N 3.390 124.634 121.300 -0.094 0.000 2.438 111 W HA 0.626 5.286 4.660 0.000 0.000 0.324 111 W C 0.457 176.489 176.519 -0.812 0.000 1.119 111 W CA -0.132 57.008 57.345 -0.342 0.000 1.221 111 W CB 1.135 30.464 29.460 -0.217 0.000 1.253 111 W HN 1.005 nan 8.180 nan 0.000 0.555 112 A N 4.063 126.234 122.820 -1.083 0.000 2.351 112 A HA 0.501 4.821 4.320 0.000 0.000 0.257 112 A C -2.279 174.836 177.584 -0.782 0.000 1.087 112 A CA -1.346 49.641 52.037 -1.751 0.000 0.798 112 A CB -0.408 17.376 19.000 -2.027 0.000 1.033 112 A HN 0.431 nan 8.150 nan 0.000 0.488 113 P HA -0.088 nan 4.420 nan 0.000 0.263 113 P C 0.676 177.626 177.300 -0.584 0.000 1.168 113 P CA 0.529 63.283 63.100 -0.577 0.000 0.759 113 P CB 0.211 31.440 31.700 -0.785 0.000 0.782 114 H N 2.180 120.999 119.070 -0.419 0.000 2.554 114 H HA -0.172 4.384 4.556 0.000 0.000 0.290 114 H C 0.456 175.640 175.328 -0.240 0.000 1.058 114 H CA 1.330 57.173 56.048 -0.341 0.000 1.224 114 H CB -0.526 28.887 29.762 -0.583 0.000 1.359 114 H HN 0.410 nan 8.280 nan 0.000 0.589 115 D N 1.063 121.055 120.400 -0.679 0.000 2.162 115 D HA -0.094 4.546 4.640 0.000 0.000 0.203 115 D C 1.395 177.664 176.300 -0.052 0.000 0.967 115 D CA 0.602 54.354 54.000 -0.413 0.000 0.840 115 D CB -0.424 40.023 40.800 -0.588 0.000 0.972 115 D HN 0.615 nan 8.370 nan 0.000 0.482 116 Y N 1.107 121.290 120.300 -0.196 0.000 2.542 116 Y HA 0.170 4.720 4.550 0.000 0.000 0.326 116 Y C 1.859 177.784 175.900 0.041 0.000 1.218 116 Y CA -0.389 57.692 58.100 -0.033 0.000 1.277 116 Y CB -0.178 38.276 38.460 -0.011 0.000 1.064 116 Y HN -0.016 nan 8.280 nan 0.000 0.499 117 G N 1.319 110.230 108.800 0.186 0.000 2.503 117 G HA2 -0.304 3.656 3.960 0.000 0.000 0.235 117 G HA3 -0.304 3.656 3.960 0.000 0.000 0.235 117 G C -1.172 173.862 174.900 0.224 0.000 1.179 117 G CA -0.314 44.936 45.100 0.250 0.000 0.944 117 G HN 0.153 nan 8.290 nan 0.000 0.580 118 L N 0.881 122.211 121.223 0.179 0.000 2.366 118 L HA 0.820 5.160 4.340 0.000 0.000 0.266 118 L C -0.510 176.478 176.870 0.196 0.000 1.010 118 L CA -0.506 54.305 54.840 -0.048 0.000 0.879 118 L CB 0.756 42.638 42.059 -0.296 0.000 1.228 118 L HN 0.541 nan 8.230 nan 0.000 0.439 119 I N 4.517 125.185 120.570 0.164 0.000 2.465 119 I HA 0.399 4.569 4.170 0.000 0.000 0.291 119 I C -1.092 175.020 176.117 -0.009 0.000 1.014 119 I CA -0.800 60.592 61.300 0.155 0.000 1.093 119 I CB 2.144 40.224 38.000 0.132 0.000 1.267 119 I HN 0.382 nan 8.210 nan 0.000 0.431 120 L N 6.007 127.158 121.223 -0.120 0.000 2.307 120 L HA 0.796 5.136 4.340 0.000 0.000 0.284 120 L C -0.313 176.401 176.870 -0.259 0.000 1.023 120 L CA -0.213 54.309 54.840 -0.530 0.000 0.810 120 L CB 1.540 43.059 42.059 -0.900 0.000 1.231 120 L HN 0.690 nan 8.230 nan 0.000 0.423 121 A N 4.517 127.224 122.820 -0.189 0.000 2.285 121 A HA 0.667 4.987 4.320 0.000 0.000 0.310 121 A C -0.961 176.461 177.584 -0.271 0.000 1.266 121 A CA -0.442 51.467 52.037 -0.214 0.000 0.832 121 A CB 0.327 19.224 19.000 -0.171 0.000 1.163 121 A HN 0.736 nan 8.150 nan 0.000 0.499 122 C N 1.923 121.061 119.300 -0.271 0.000 2.408 122 C HA 0.819 5.279 4.460 0.000 0.000 0.321 122 C C 0.847 175.762 174.990 -0.126 0.000 1.245 122 C CA -0.715 58.178 59.018 -0.210 0.000 1.523 122 C CB 1.049 28.642 27.740 -0.245 0.000 2.178 122 C HN 1.025 nan 8.230 nan 0.000 0.488 123 G N 2.128 110.869 108.800 -0.098 0.000 2.416 123 G HA2 0.615 4.575 3.960 0.000 0.000 0.324 123 G HA3 0.615 4.575 3.960 0.000 0.000 0.324 123 G C -0.249 174.661 174.900 0.017 0.000 1.194 123 G CA -0.089 44.986 45.100 -0.042 0.000 0.922 123 G HN 0.927 nan 8.290 nan 0.000 0.467 124 S N 0.383 116.154 115.700 0.119 0.000 2.745 124 S HA 0.486 4.956 4.470 0.000 0.000 0.292 124 S C 1.297 175.904 174.600 0.012 0.000 1.133 124 S CA 0.052 58.328 58.200 0.126 0.000 0.998 124 S CB 1.739 65.135 63.200 0.325 0.000 1.087 124 S HN 0.686 nan 8.310 nan 0.000 0.551 125 S N -0.246 115.467 115.700 0.021 0.000 2.607 125 S HA -0.023 4.447 4.470 0.000 0.000 0.224 125 S C 0.803 175.388 174.600 -0.025 0.000 0.969 125 S CA 0.850 59.031 58.200 -0.031 0.000 0.927 125 S CB -0.999 62.221 63.200 0.033 0.000 0.772 125 S HN 0.810 nan 8.310 nan 0.000 0.533 126 D N -0.796 119.599 120.400 -0.008 0.000 2.354 126 D HA 0.286 4.926 4.640 0.000 0.000 0.209 126 D C 1.347 177.626 176.300 -0.036 0.000 1.015 126 D CA 0.766 54.756 54.000 -0.017 0.000 0.867 126 D CB -0.343 40.446 40.800 -0.018 0.000 0.933 126 D HN 0.378 nan 8.370 nan 0.000 0.520 127 G N -0.935 107.839 108.800 -0.044 0.000 2.168 127 G HA2 0.039 3.999 3.960 0.000 0.000 0.197 127 G HA3 0.039 3.999 3.960 0.000 0.000 0.197 127 G C 0.337 175.218 174.900 -0.033 0.000 0.997 127 G CA -0.071 45.019 45.100 -0.017 0.000 0.658 127 G HN 0.760 nan 8.290 nan 0.000 0.513 128 A N -0.621 122.135 122.820 -0.108 0.000 2.352 128 A HA 0.987 5.307 4.320 0.000 0.000 0.299 128 A C -0.243 177.233 177.584 -0.180 0.000 1.160 128 A CA -0.591 51.327 52.037 -0.198 0.000 0.933 128 A CB 1.094 19.861 19.000 -0.388 0.000 1.387 128 A HN 0.910 nan 8.150 nan 0.000 0.487 129 I N 0.126 120.568 120.570 -0.213 0.000 2.680 129 I HA 0.323 4.493 4.170 0.000 0.000 0.291 129 I C -0.277 175.801 176.117 -0.066 0.000 1.244 129 I CA -0.292 60.937 61.300 -0.118 0.000 1.042 129 I CB 2.581 40.394 38.000 -0.312 0.000 1.277 129 I HN 0.747 nan 8.210 nan 0.000 0.423 130 S N 6.050 121.808 115.700 0.097 0.000 2.607 130 S HA 0.874 5.344 4.470 0.000 0.000 0.303 130 S C -0.873 173.621 174.600 -0.178 0.000 1.086 130 S CA -0.792 57.451 58.200 0.071 0.000 0.995 130 S CB 2.242 65.657 63.200 0.359 0.000 1.084 130 S HN 0.533 nan 8.310 nan 0.000 0.507 131 L N 1.864 122.979 121.223 -0.180 0.000 2.492 131 L HA 0.372 4.712 4.340 0.000 0.000 0.258 131 L C -0.994 175.850 176.870 -0.043 0.000 1.028 131 L CA -0.378 54.339 54.840 -0.206 0.000 0.900 131 L CB 1.122 42.918 42.059 -0.437 0.000 1.191 131 L HN 0.599 nan 8.230 nan 0.000 0.459 132 L N 2.591 123.784 121.223 -0.050 0.000 2.456 132 L HA 0.263 4.603 4.340 0.000 0.000 0.277 132 L C 0.360 177.435 176.870 0.342 0.000 1.124 132 L CA 0.244 55.155 54.840 0.118 0.000 0.880 132 L CB 0.239 42.306 42.059 0.012 0.000 1.192 132 L HN 0.493 nan 8.230 nan 0.000 0.463 133 T N 1.559 116.307 114.554 0.323 0.000 2.944 133 T HA 0.385 4.735 4.350 0.000 0.000 0.284 133 T C -0.885 173.866 174.700 0.085 0.000 1.010 133 T CA -0.358 61.889 62.100 0.245 0.000 1.025 133 T CB 1.694 70.675 68.868 0.189 0.000 1.079 133 T HN 0.268 nan 8.240 nan 0.000 0.516 134 Y N 0.960 121.066 120.300 -0.322 0.000 2.352 134 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 134 Y C -0.459 175.172 175.900 -0.448 0.000 0.992 134 Y CA -0.916 56.682 58.100 -0.836 0.000 1.100 134 Y CB 1.461 39.377 38.460 -0.906 0.000 1.192 134 Y HN 0.561 nan 8.280 nan 0.000 0.458 135 T N 5.756 119.779 114.554 -0.886 0.000 2.991 135 T HA 0.448 4.798 4.350 0.000 0.000 0.347 135 T C 0.797 175.068 174.700 -0.714 0.000 1.122 135 T CA -0.005 61.726 62.100 -0.616 0.000 1.062 135 T CB 0.588 69.254 68.868 -0.337 0.000 1.043 135 T HN 1.099 nan 8.240 nan 0.000 0.491 136 G N 4.028 112.427 108.800 -0.668 0.000 5.001 136 G HA2 -0.280 3.680 3.960 0.000 0.000 0.306 136 G HA3 -0.280 3.680 3.960 0.000 0.000 0.306 136 G C 0.267 174.892 174.900 -0.459 0.000 1.491 136 G CA 0.782 45.604 45.100 -0.463 0.000 1.324 136 G HN 0.607 nan 8.290 nan 0.000 0.829 137 E N 0.218 120.192 120.200 -0.377 0.000 2.518 137 E HA 0.497 4.848 4.350 0.000 0.000 0.241 137 E C 0.906 177.441 176.600 -0.108 0.000 0.899 137 E CA -0.208 56.091 56.400 -0.168 0.000 0.888 137 E CB 0.031 29.687 29.700 -0.073 0.000 1.426 137 E HN 0.737 nan 8.360 nan 0.000 0.401 138 G N 1.365 110.213 108.800 0.080 0.000 2.707 138 G HA2 -0.074 3.886 3.960 0.000 0.000 0.271 138 G HA3 -0.074 3.886 3.960 0.000 0.000 0.271 138 G C -0.197 174.796 174.900 0.155 0.000 0.681 138 G CA 0.641 45.868 45.100 0.212 0.000 2.072 138 G HN 0.105 nan 8.290 nan 0.000 0.569 139 Q N -0.409 119.381 119.800 -0.016 0.000 2.289 139 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 139 Q C -1.760 174.084 176.000 -0.261 0.000 1.038 139 Q CA -0.785 54.981 55.803 -0.060 0.000 0.812 139 Q CB 2.153 30.822 28.738 -0.116 0.000 1.300 139 Q HN 0.408 nan 8.270 nan 0.000 0.427 140 W N 1.450 122.622 121.300 -0.215 0.000 2.830 140 W HA 0.351 5.011 4.660 0.000 0.000 0.335 140 W C -0.267 176.200 176.519 -0.087 0.000 1.043 140 W CA -0.416 56.819 57.345 -0.183 0.000 1.239 140 W CB 1.533 30.744 29.460 -0.414 0.000 1.378 140 W HN 0.483 nan 8.180 nan 0.000 0.456 141 E N 1.118 121.400 120.200 0.137 0.000 2.318 141 E HA 0.522 4.872 4.350 0.000 0.000 0.265 141 E C -0.705 175.958 176.600 0.105 0.000 1.069 141 E CA -0.731 55.735 56.400 0.110 0.000 0.893 141 E CB 1.677 31.429 29.700 0.086 0.000 1.076 141 E HN 0.147 nan 8.360 nan 0.000 0.414 142 V N 2.604 122.571 119.914 0.089 0.000 2.383 142 V HA 0.130 4.250 4.120 0.000 0.000 0.261 142 V C -0.613 175.544 176.094 0.105 0.000 0.987 142 V CA -0.756 61.572 62.300 0.046 0.000 0.853 142 V CB 0.306 32.126 31.823 -0.004 0.000 1.095 142 V HN 0.552 nan 8.190 nan 0.000 0.461 143 K N 3.227 123.716 120.400 0.148 0.000 2.294 143 K HA 0.222 4.542 4.320 0.000 0.000 0.288 143 K C 0.132 176.812 176.600 0.134 0.000 1.072 143 K CA 0.082 56.496 56.287 0.213 0.000 0.960 143 K CB 0.733 33.483 32.500 0.416 0.000 1.043 143 K HN 0.495 nan 8.250 nan 0.000 0.455 144 K N 3.603 124.068 120.400 0.108 0.000 2.110 144 K HA 0.295 4.615 4.320 0.000 0.000 0.263 144 K C -0.519 176.099 176.600 0.030 0.000 0.975 144 K CA -0.594 55.718 56.287 0.041 0.000 0.895 144 K CB 0.810 33.344 32.500 0.057 0.000 1.060 144 K HN 0.444 nan 8.250 nan 0.000 0.448 145 I N 4.450 124.987 120.570 -0.056 0.000 2.316 145 I HA 0.098 4.268 4.170 0.000 0.000 0.286 145 I C -0.029 176.048 176.117 -0.067 0.000 1.107 145 I CA -0.603 60.668 61.300 -0.049 0.000 1.219 145 I CB 0.454 38.324 38.000 -0.217 0.000 1.455 145 I HN 0.530 nan 8.210 nan 0.000 0.498 146 N N 4.440 123.127 118.700 -0.022 0.000 2.454 146 N HA -0.009 4.731 4.740 0.000 0.000 0.254 146 N C 0.131 175.641 175.510 0.000 0.000 1.228 146 N CA 0.402 53.431 53.050 -0.035 0.000 0.900 146 N CB 0.402 38.880 38.487 -0.015 0.000 1.089 146 N HN 0.435 nan 8.380 nan 0.000 0.449 147 N N 0.297 118.989 118.700 -0.014 0.000 2.669 147 N HA -0.211 4.529 4.740 0.000 0.000 0.266 147 N C 0.231 175.772 175.510 0.052 0.000 1.024 147 N CA 0.778 53.836 53.050 0.014 0.000 0.766 147 N CB -0.738 37.760 38.487 0.018 0.000 0.898 147 N HN 0.650 nan 8.380 nan 0.000 0.548 148 A N -0.137 122.713 122.820 0.049 0.000 2.044 148 A HA 0.058 4.378 4.320 0.000 0.000 0.213 148 A C 0.593 178.141 177.584 -0.060 0.000 1.169 148 A CA 0.943 53.052 52.037 0.120 0.000 0.724 148 A CB 0.293 19.260 19.000 -0.056 0.000 0.840 148 A HN 0.545 nan 8.150 nan 0.000 0.463 149 H N -2.468 116.639 119.070 0.062 0.000 2.865 149 H HA 0.287 4.843 4.556 0.000 0.000 0.372 149 H C 0.537 175.853 175.328 -0.021 0.000 1.173 149 H CA 0.108 56.164 56.048 0.014 0.000 1.147 149 H CB 1.714 31.450 29.762 -0.043 0.000 1.805 149 H HN 0.117 nan 8.280 nan 0.000 0.553 150 T N 1.649 116.263 114.554 0.100 0.000 2.639 150 T HA -0.013 4.337 4.350 0.000 0.000 0.261 150 T C 2.024 176.730 174.700 0.011 0.000 1.053 150 T CA 1.225 63.350 62.100 0.042 0.000 1.158 150 T CB 0.021 68.912 68.868 0.040 0.000 0.863 150 T HN 0.449 nan 8.240 nan 0.000 0.413 151 I N 0.213 120.762 120.570 -0.035 0.000 3.228 151 I HA 0.344 4.514 4.170 0.000 0.000 0.279 151 I C 1.299 177.326 176.117 -0.150 0.000 1.221 151 I CA 0.048 61.305 61.300 -0.071 0.000 1.458 151 I CB 0.104 38.061 38.000 -0.072 0.000 1.105 151 I HN 0.387 nan 8.210 nan 0.000 0.445 152 G N -0.326 108.354 108.800 -0.200 0.000 2.320 152 G HA2 0.240 4.200 3.960 0.000 0.000 0.297 152 G HA3 0.240 4.200 3.960 0.000 0.000 0.297 152 G C -2.046 172.663 174.900 -0.318 0.000 1.344 152 G CA -0.558 44.405 45.100 -0.229 0.000 0.851 152 G HN -0.026 nan 8.290 nan 0.000 0.567 153 C N 0.402 119.528 119.300 -0.291 0.000 2.507 153 C HA 0.835 5.295 4.460 0.000 0.000 0.319 153 C C 0.751 175.540 174.990 -0.336 0.000 1.208 153 C CA -0.520 58.273 59.018 -0.376 0.000 1.619 153 C CB 0.965 28.598 27.740 -0.179 0.000 2.230 153 C HN 0.730 nan 8.230 nan 0.000 0.492 154 N N 2.304 120.786 118.700 -0.364 0.000 2.612 154 N HA 0.253 4.993 4.740 0.000 0.000 0.224 154 N C 0.015 175.404 175.510 -0.202 0.000 1.051 154 N CA 0.485 53.361 53.050 -0.289 0.000 0.889 154 N CB 0.241 38.538 38.487 -0.317 0.000 1.449 154 N HN 0.805 nan 8.380 nan 0.000 0.442 155 A N 0.986 123.691 122.820 -0.192 0.000 2.350 155 A HA 0.736 5.056 4.320 0.000 0.000 0.324 155 A C -0.820 176.731 177.584 -0.055 0.000 1.118 155 A CA -0.421 51.554 52.037 -0.103 0.000 0.783 155 A CB 1.594 20.538 19.000 -0.094 0.000 1.236 155 A HN -0.090 nan 8.150 nan 0.000 0.457 156 V N 1.140 121.049 119.914 -0.009 0.000 2.623 156 V HA 0.711 4.831 4.120 0.000 0.000 0.304 156 V C -0.214 175.938 176.094 0.097 0.000 1.054 156 V CA -0.357 61.941 62.300 -0.004 0.000 0.882 156 V CB 1.823 33.576 31.823 -0.116 0.000 1.002 156 V HN 0.981 nan 8.190 nan 0.000 0.424 157 S N 3.676 119.481 115.700 0.175 0.000 2.547 157 S HA 0.679 5.149 4.470 0.000 0.000 0.281 157 S C -1.743 173.057 174.600 0.334 0.000 1.118 157 S CA -0.481 57.913 58.200 0.322 0.000 0.947 157 S CB 0.976 64.418 63.200 0.403 0.000 1.053 157 S HN 0.533 nan 8.310 nan 0.000 0.482 158 W N 3.311 124.736 121.300 0.208 0.000 2.315 158 W HA 0.637 5.297 4.660 0.000 0.000 0.316 158 W C 0.635 177.084 176.519 -0.117 0.000 1.211 158 W CA -0.302 57.118 57.345 0.126 0.000 1.201 158 W CB 0.913 30.419 29.460 0.076 0.000 1.184 158 W HN 0.841 nan 8.180 nan 0.000 0.544 159 A N 6.724 129.355 122.820 -0.316 0.000 2.445 159 A HA 0.337 4.657 4.320 0.000 0.000 0.242 159 A C -1.851 175.506 177.584 -0.377 0.000 1.075 159 A CA -1.172 50.171 52.037 -1.157 0.000 0.777 159 A CB -0.613 17.623 19.000 -1.273 0.000 1.013 159 A HN 0.460 nan 8.150 nan 0.000 0.493 160 P HA 0.056 nan 4.420 nan 0.000 0.266 160 P C -0.240 177.022 177.300 -0.063 0.000 1.186 160 P CA 0.410 63.444 63.100 -0.111 0.000 0.767 160 P CB 0.450 32.123 31.700 -0.044 0.000 0.820 161 A N 3.533 126.293 122.820 -0.101 0.000 2.666 161 A HA 0.309 4.629 4.320 0.000 0.000 0.301 161 A C 0.223 177.807 177.584 0.001 0.000 1.470 161 A CA -0.332 51.618 52.037 -0.145 0.000 1.159 161 A CB -0.876 17.881 19.000 -0.406 0.000 1.116 161 A HN 0.359 nan 8.150 nan 0.000 0.548 162 V N 4.110 124.102 119.914 0.130 0.000 2.394 162 V HA 0.196 4.316 4.120 0.000 0.000 0.282 162 V C 0.438 176.734 176.094 0.335 0.000 1.031 162 V CA -0.510 61.898 62.300 0.180 0.000 0.881 162 V CB 1.442 33.351 31.823 0.143 0.000 0.982 162 V HN 0.545 nan 8.190 nan 0.000 0.451 163 V N 7.721 127.811 119.914 0.294 0.000 2.732 163 V HA 0.290 4.410 4.120 0.000 0.000 0.297 163 V C -0.997 175.162 176.094 0.109 0.000 1.060 163 V CA -0.826 61.638 62.300 0.272 0.000 1.038 163 V CB 1.120 33.066 31.823 0.204 0.000 1.003 163 V HN 0.889 nan 8.190 nan 0.000 0.481 174 Q N 0.160 119.951 119.800 -0.014 0.000 2.451 174 Q HA 0.674 5.014 4.340 0.000 0.000 0.281 174 Q C -0.688 175.306 176.000 -0.009 0.000 1.099 174 Q CA -1.020 54.777 55.803 -0.011 0.000 0.806 174 Q CB 2.668 31.407 28.738 0.001 0.000 1.419 174 Q HN 0.635 nan 8.270 nan 0.000 0.427 175 K N 0.848 121.245 120.400 -0.006 0.000 3.255 175 K HA -0.066 4.254 4.320 0.000 0.000 0.267 175 K C -2.419 174.141 176.600 -0.067 0.000 1.195 175 K CA -0.184 56.112 56.287 0.016 0.000 0.805 175 K CB -1.290 31.237 32.500 0.046 0.000 1.325 175 K HN 0.619 nan 8.250 nan 0.000 0.489 176 P HA -0.136 nan 4.420 nan 0.000 0.271 176 P C -0.351 176.619 177.300 -0.550 0.000 1.197 176 P CA 0.302 63.203 63.100 -0.331 0.000 0.777 176 P CB 0.446 31.940 31.700 -0.345 0.000 0.827 177 N N 0.960 119.433 118.700 -0.378 0.000 2.488 177 N HA 0.149 4.889 4.740 0.000 0.000 0.274 177 N C -0.459 174.823 175.510 -0.379 0.000 1.111 177 N CA 0.113 52.990 53.050 -0.288 0.000 0.974 177 N CB 0.202 38.604 38.487 -0.142 0.000 1.089 177 N HN 0.355 nan 8.380 nan 0.000 0.465 178 Y N 0.833 121.107 120.300 -0.044 0.000 2.420 178 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 178 Y C 1.101 176.954 175.900 -0.078 0.000 1.094 178 Y CA -0.802 57.275 58.100 -0.038 0.000 1.126 178 Y CB 1.294 39.742 38.460 -0.019 0.000 1.217 178 Y HN 0.330 nan 8.280 nan 0.000 0.462 179 I N 3.284 123.941 120.570 0.145 0.000 2.397 179 I HA 0.018 4.188 4.170 0.000 0.000 0.291 179 I C -0.109 176.062 176.117 0.090 0.000 1.125 179 I CA 0.018 61.369 61.300 0.085 0.000 1.961 179 I CB -0.748 37.315 38.000 0.104 0.000 1.508 179 I HN 0.431 nan 8.210 nan 0.000 0.886 180 K N 5.354 125.749 120.400 -0.008 0.000 2.036 180 K HA 0.036 4.356 4.320 0.000 0.000 0.246 180 K C 0.119 176.837 176.600 0.197 0.000 1.148 180 K CA 0.350 56.620 56.287 -0.029 0.000 1.200 180 K CB -0.148 32.270 32.500 -0.137 0.000 0.964 180 K HN 0.489 nan 8.250 nan 0.000 0.364 181 R N 1.939 122.571 120.500 0.220 0.000 2.758 181 R HA 0.574 4.914 4.340 0.000 0.000 0.265 181 R C -0.494 175.905 176.300 0.165 0.000 1.016 181 R CA -0.941 55.265 56.100 0.177 0.000 1.040 181 R CB 1.029 31.437 30.300 0.181 0.000 1.152 181 R HN 0.389 nan 8.270 nan 0.000 0.503 182 F N -1.722 118.261 119.950 0.055 0.000 2.651 182 F HA 0.622 5.149 4.527 0.000 0.000 0.327 182 F C -1.489 174.429 175.800 0.198 0.000 1.133 182 F CA -1.183 56.740 58.000 -0.129 0.000 1.076 182 F CB 0.429 38.910 39.000 -0.864 0.000 1.315 182 F HN 0.643 nan 8.300 nan 0.000 0.499 183 A N 2.310 125.505 122.820 0.624 0.000 2.274 183 A HA 0.947 5.267 4.320 0.000 0.000 0.297 183 A C -0.062 177.757 177.584 0.392 0.000 1.191 183 A CA -0.158 52.122 52.037 0.405 0.000 0.889 183 A CB 0.585 19.665 19.000 0.133 0.000 1.294 183 A HN 2.232 nan 8.150 nan 0.000 0.506 184 S N -1.240 114.623 115.700 0.271 0.000 2.551 184 S HA 0.506 4.976 4.470 0.000 0.000 0.325 184 S C -0.364 174.353 174.600 0.195 0.000 0.963 184 S CA -0.113 58.222 58.200 0.224 0.000 0.876 184 S CB 0.067 63.431 63.200 0.274 0.000 1.132 184 S HN 1.944 nan 8.310 nan 0.000 0.458 185 G N 1.199 109.967 108.800 -0.053 0.000 2.477 185 G HA2 0.826 4.786 3.960 0.000 0.000 0.304 185 G HA3 0.826 4.786 3.960 0.000 0.000 0.304 185 G C 0.330 174.873 174.900 -0.595 0.000 1.175 185 G CA -0.310 44.678 45.100 -0.187 0.000 0.907 185 G HN 1.369 nan 8.290 nan 0.000 0.509 186 G N -2.118 106.285 108.800 -0.662 0.000 2.911 186 G HA2 0.358 4.318 3.960 0.000 0.000 0.299 186 G HA3 0.358 4.318 3.960 0.000 0.000 0.299 186 G C 0.434 175.007 174.900 -0.545 0.000 1.283 186 G CA 0.299 44.900 45.100 -0.832 0.000 0.805 186 G HN 0.738 nan 8.290 nan 0.000 0.548 187 C N 0.834 119.753 119.300 -0.635 0.000 2.594 187 C HA 0.150 4.610 4.460 0.000 0.000 0.265 187 C C 1.911 176.709 174.990 -0.320 0.000 1.351 187 C CA 0.595 59.050 59.018 -0.939 0.000 1.744 187 C CB -0.815 26.163 27.740 -1.271 0.000 1.890 187 C HN 0.755 nan 8.230 nan 0.000 0.551 188 D N 0.455 120.784 120.400 -0.118 0.000 2.349 188 D HA -0.056 4.585 4.640 0.000 0.000 0.224 188 D C 0.314 176.659 176.300 0.074 0.000 1.029 188 D CA 0.461 54.482 54.000 0.034 0.000 0.879 188 D CB -0.614 40.232 40.800 0.078 0.000 0.906 188 D HN 0.700 nan 8.370 nan 0.000 0.528 189 N N -0.849 117.883 118.700 0.053 0.000 2.984 189 N HA -0.142 4.598 4.740 0.000 0.000 0.227 189 N C -0.537 175.046 175.510 0.121 0.000 0.903 189 N CA 0.147 53.261 53.050 0.107 0.000 0.995 189 N CB -1.133 37.447 38.487 0.155 0.000 1.065 189 N HN 0.222 nan 8.380 nan 0.000 0.585 190 L N 1.639 122.918 121.223 0.093 0.000 2.322 190 L HA 0.560 4.900 4.340 0.000 0.000 0.279 190 L C 0.168 177.077 176.870 0.065 0.000 1.036 190 L CA -0.700 54.182 54.840 0.069 0.000 0.807 190 L CB 1.478 43.562 42.059 0.043 0.000 1.226 190 L HN 0.058 nan 8.230 nan 0.000 0.433 191 I N 2.959 123.473 120.570 -0.094 0.000 2.442 191 I HA 0.222 4.392 4.170 0.000 0.000 0.279 191 I C -0.251 175.722 176.117 -0.241 0.000 1.081 191 I CA -0.520 60.677 61.300 -0.170 0.000 1.197 191 I CB 0.273 38.019 38.000 -0.423 0.000 1.394 191 I HN 0.462 nan 8.210 nan 0.000 0.488 192 K N 5.925 126.298 120.400 -0.045 0.000 2.349 192 K HA 0.404 4.724 4.320 0.000 0.000 0.288 192 K C -0.277 176.203 176.600 -0.200 0.000 1.058 192 K CA -0.501 55.655 56.287 -0.218 0.000 0.953 192 K CB 1.316 33.648 32.500 -0.280 0.000 0.997 192 K HN 0.434 nan 8.250 nan 0.000 0.477 193 L N 2.327 123.301 121.223 -0.416 0.000 2.468 193 L HA 0.355 4.695 4.340 0.000 0.000 0.254 193 L C -0.309 176.251 176.870 -0.517 0.000 1.171 193 L CA -0.099 54.596 54.840 -0.241 0.000 0.809 193 L CB 0.172 42.107 42.059 -0.207 0.000 1.155 193 L HN 0.622 nan 8.230 nan 0.000 0.473 194 W N 0.460 121.530 121.300 -0.384 0.000 3.107 194 W HA 0.576 5.236 4.660 0.000 0.000 0.331 194 W C -0.117 176.259 176.519 -0.238 0.000 1.204 194 W CA -0.568 56.507 57.345 -0.450 0.000 1.184 194 W CB 1.384 30.244 29.460 -1.000 0.000 1.421 194 W HN 0.307 nan 8.180 nan 0.000 0.544 195 K N 0.910 121.378 120.400 0.113 0.000 2.279 195 K HA 0.765 5.085 4.320 0.000 0.000 0.238 195 K C -1.356 175.209 176.600 -0.059 0.000 1.084 195 K CA -0.674 55.646 56.287 0.055 0.000 0.885 195 K CB 2.445 34.943 32.500 -0.003 0.000 1.319 195 K HN 0.559 nan 8.250 nan 0.000 0.494 196 E N 0.781 120.861 120.200 -0.200 0.000 2.428 196 E HA 0.038 4.388 4.350 0.000 0.000 0.307 196 E C -1.232 175.204 176.600 -0.272 0.000 0.902 196 E CA -0.269 55.851 56.400 -0.466 0.000 0.799 196 E CB 1.052 30.274 29.700 -0.797 0.000 1.351 196 E HN 0.660 nan 8.360 nan 0.000 0.392 197 E N 3.962 124.026 120.200 -0.225 0.000 2.437 197 E HA 0.126 4.476 4.350 0.000 0.000 0.195 197 E C 0.028 176.544 176.600 -0.141 0.000 1.029 197 E CA -0.128 56.186 56.400 -0.143 0.000 0.948 197 E CB 0.293 29.936 29.700 -0.096 0.000 1.082 197 E HN 0.590 nan 8.360 nan 0.000 0.456 198 E N 0.828 120.912 120.200 -0.194 0.000 3.070 198 E HA -0.254 4.096 4.350 0.000 0.000 0.285 198 E C 0.318 176.850 176.600 -0.114 0.000 0.972 198 E CA 1.189 57.498 56.400 -0.152 0.000 0.915 198 E CB -1.705 27.936 29.700 -0.097 0.000 1.466 198 E HN 0.538 nan 8.360 nan 0.000 0.432 199 D N -1.146 119.179 120.400 -0.124 0.000 2.333 199 D HA 0.168 4.808 4.640 0.000 0.000 0.208 199 D C 1.527 177.800 176.300 -0.044 0.000 0.984 199 D CA 1.696 55.654 54.000 -0.069 0.000 0.873 199 D CB -0.041 40.726 40.800 -0.056 0.000 0.935 199 D HN 0.556 nan 8.370 nan 0.000 0.521 200 G N -0.284 108.471 108.800 -0.075 0.000 2.168 200 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 200 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 200 G C 0.125 175.060 174.900 0.059 0.000 0.997 200 G CA 0.004 45.107 45.100 0.004 0.000 0.658 200 G HN 0.424 nan 8.290 nan 0.000 0.513 201 Q N -1.345 118.431 119.800 -0.040 0.000 2.528 201 Q HA 0.624 4.964 4.340 0.000 0.000 0.289 201 Q C -1.096 174.846 176.000 -0.097 0.000 1.091 201 Q CA -0.995 54.859 55.803 0.084 0.000 0.797 201 Q CB 1.993 30.788 28.738 0.095 0.000 1.466 201 Q HN 0.261 nan 8.270 nan 0.000 0.436 202 W N 1.300 122.680 121.300 0.134 0.000 2.739 202 W HA 0.469 5.129 4.660 0.000 0.000 0.331 202 W C -0.714 175.942 176.519 0.228 0.000 1.049 202 W CA -0.427 57.031 57.345 0.189 0.000 1.234 202 W CB 2.112 31.718 29.460 0.243 0.000 1.404 202 W HN 0.406 nan 8.180 nan 0.000 0.477 203 K N 1.863 122.457 120.400 0.324 0.000 2.426 203 K HA 0.141 4.461 4.320 0.000 0.000 0.254 203 K C -0.160 176.417 176.600 -0.039 0.000 0.936 203 K CA -0.662 55.723 56.287 0.162 0.000 0.801 203 K CB 2.247 34.770 32.500 0.038 0.000 1.139 203 K HN 0.438 nan 8.250 nan 0.000 0.424 204 E N 3.450 123.389 120.200 -0.435 0.000 2.341 204 E HA -0.112 4.238 4.350 0.000 0.000 0.256 204 E C 0.204 176.437 176.600 -0.612 0.000 1.125 204 E CA 0.253 55.953 56.400 -1.167 0.000 0.939 204 E CB 0.782 29.496 29.700 -1.643 0.000 0.991 204 E HN 0.633 nan 8.360 nan 0.000 0.458 205 E N 3.147 123.058 120.200 -0.482 0.000 2.153 205 E HA -0.238 4.112 4.350 0.000 0.000 0.194 205 E C 0.343 176.813 176.600 -0.217 0.000 0.988 205 E CA 1.135 57.391 56.400 -0.241 0.000 0.811 205 E CB 0.293 29.924 29.700 -0.115 0.000 0.746 205 E HN 0.717 nan 8.360 nan 0.000 0.466 206 Q N -1.050 118.550 119.800 -0.334 0.000 2.776 206 Q HA 0.242 4.582 4.340 0.000 0.000 0.289 206 Q C -1.914 173.892 176.000 -0.324 0.000 0.912 206 Q CA -0.844 54.819 55.803 -0.234 0.000 0.789 206 Q CB 1.258 29.960 28.738 -0.059 0.000 1.498 206 Q HN -0.149 nan 8.270 nan 0.000 0.408 207 K N 1.526 121.792 120.400 -0.223 0.000 2.203 207 K HA 0.637 4.957 4.320 0.000 0.000 0.251 207 K C -1.127 175.366 176.600 -0.179 0.000 0.944 207 K CA -0.728 55.431 56.287 -0.214 0.000 0.829 207 K CB 1.481 33.895 32.500 -0.143 0.000 1.125 207 K HN 0.499 nan 8.250 nan 0.000 0.430 208 L N 2.216 123.294 121.223 -0.242 0.000 2.377 208 L HA 0.354 4.694 4.340 0.000 0.000 0.270 208 L C -0.428 176.420 176.870 -0.037 0.000 0.991 208 L CA -0.471 54.199 54.840 -0.283 0.000 0.851 208 L CB 1.624 43.029 42.059 -1.091 0.000 1.218 208 L HN 0.638 nan 8.230 nan 0.000 0.420 209 E N 2.493 122.804 120.200 0.185 0.000 2.191 209 E HA 0.726 5.076 4.350 0.000 0.000 0.274 209 E C 0.032 176.762 176.600 0.218 0.000 0.948 209 E CA 0.206 56.716 56.400 0.183 0.000 0.802 209 E CB 2.025 31.782 29.700 0.094 0.000 1.137 209 E HN 0.709 nan 8.360 nan 0.000 0.397 210 A N 3.755 126.650 122.820 0.125 0.000 2.369 210 A HA -0.020 4.300 4.320 0.000 0.000 0.207 210 A C -0.490 177.113 177.584 0.031 0.000 2.758 210 A CA -0.442 51.530 52.037 -0.108 0.000 1.508 210 A CB -0.316 18.360 19.000 -0.539 0.000 0.717 210 A HN 0.684 nan 8.150 nan 0.000 0.486 211 H N 2.002 121.242 119.070 0.282 0.000 2.767 211 H HA 0.342 4.898 4.556 0.000 0.000 0.316 211 H C 1.335 176.765 175.328 0.169 0.000 1.059 211 H CA 0.848 57.078 56.048 0.303 0.000 1.461 211 H CB 1.379 31.290 29.762 0.249 0.000 1.475 211 H HN 0.471 nan 8.280 nan 0.000 0.531 212 S N 1.558 117.415 115.700 0.262 0.000 2.593 212 S HA 0.047 4.517 4.470 0.000 0.000 0.217 212 S C 0.486 175.161 174.600 0.124 0.000 0.966 212 S CA -0.155 58.135 58.200 0.151 0.000 0.914 212 S CB 0.585 63.845 63.200 0.100 0.000 0.776 212 S HN 0.617 nan 8.310 nan 0.000 0.523 213 D N -0.996 119.494 120.400 0.150 0.000 2.768 213 D HA 0.233 4.873 4.640 0.000 0.000 0.327 213 D C -1.411 175.000 176.300 0.185 0.000 1.302 213 D CA -0.743 53.328 54.000 0.120 0.000 0.897 213 D CB 0.531 41.341 40.800 0.017 0.000 1.420 213 D HN 0.080 nan 8.370 nan 0.000 0.494 214 W N 1.098 122.342 121.300 -0.094 0.000 2.493 214 W HA 0.094 4.754 4.660 0.000 0.000 0.337 214 W C 0.313 176.691 176.519 -0.234 0.000 1.234 214 W CA -0.279 56.979 57.345 -0.144 0.000 1.286 214 W CB -0.342 29.027 29.460 -0.152 0.000 1.188 214 W HN -0.062 nan 8.180 nan 0.000 0.564 215 V N 7.415 127.256 119.914 -0.122 0.000 2.415 215 V HA 0.034 4.154 4.120 0.000 0.000 0.267 215 V C 1.530 177.465 176.094 -0.266 0.000 1.042 215 V CA -0.415 61.701 62.300 -0.307 0.000 1.000 215 V CB 0.757 32.404 31.823 -0.294 0.000 1.015 215 V HN 0.469 nan 8.190 nan 0.000 0.478 216 R N 2.391 122.729 120.500 -0.271 0.000 2.057 216 R HA 0.084 4.424 4.340 0.000 0.000 0.229 216 R C 0.321 176.455 176.300 -0.276 0.000 1.136 216 R CA 1.006 56.958 56.100 -0.248 0.000 0.952 216 R CB 0.069 30.196 30.300 -0.289 0.000 0.848 216 R HN 0.798 nan 8.270 nan 0.000 0.430 217 D N -1.786 118.457 120.400 -0.261 0.000 2.661 217 D HA 0.352 4.992 4.640 0.000 0.000 0.228 217 D C -1.705 174.519 176.300 -0.128 0.000 1.210 217 D CA -0.413 53.462 54.000 -0.208 0.000 0.826 217 D CB 2.472 43.123 40.800 -0.248 0.000 1.542 217 D HN -0.282 nan 8.370 nan 0.000 0.447 218 V N 1.184 121.064 119.914 -0.056 0.000 2.577 218 V HA 0.837 4.957 4.120 0.000 0.000 0.303 218 V C -0.678 175.485 176.094 0.114 0.000 1.042 218 V CA -0.797 61.502 62.300 -0.002 0.000 0.872 218 V CB 1.505 33.308 31.823 -0.034 0.000 0.998 218 V HN 0.724 nan 8.190 nan 0.000 0.423 219 A N 3.869 126.811 122.820 0.202 0.000 2.340 219 A HA 0.566 4.886 4.320 0.000 0.000 0.297 219 A C -1.057 176.899 177.584 0.621 0.000 1.195 219 A CA -0.479 51.802 52.037 0.407 0.000 0.769 219 A CB 0.465 19.686 19.000 0.368 0.000 1.163 219 A HN 0.937 nan 8.150 nan 0.000 0.472 220 W N 3.507 125.009 121.300 0.337 0.000 2.429 220 W HA 0.382 5.042 4.660 0.000 0.000 0.431 220 W C 0.914 177.494 176.519 0.103 0.000 1.038 220 W CA 0.169 57.649 57.345 0.225 0.000 1.635 220 W CB 0.412 29.998 29.460 0.211 0.000 1.721 220 W HN 0.888 nan 8.180 nan 0.000 0.366 221 A N 7.543 130.333 122.820 -0.051 0.000 2.563 221 A HA 0.008 4.328 4.320 0.000 0.000 0.256 221 A C -1.788 175.799 177.584 0.005 0.000 1.056 221 A CA -0.967 50.694 52.037 -0.627 0.000 0.775 221 A CB -0.548 17.384 19.000 -1.780 0.000 0.973 221 A HN 0.412 nan 8.150 nan 0.000 0.516 222 P HA 0.035 nan 4.420 nan 0.000 0.264 222 P C 0.198 177.560 177.300 0.103 0.000 1.236 222 P CA 0.147 63.328 63.100 0.135 0.000 0.811 222 P CB -0.021 31.770 31.700 0.151 0.000 0.840 223 S N 4.222 119.994 115.700 0.121 0.000 2.998 223 S HA -0.062 4.408 4.470 0.000 0.000 0.348 223 S C 1.020 175.673 174.600 0.088 0.000 1.210 223 S CA -0.549 57.716 58.200 0.109 0.000 1.118 223 S CB -0.878 62.396 63.200 0.124 0.000 0.832 223 S HN 0.462 nan 8.310 nan 0.000 0.516 224 I N 1.249 121.867 120.570 0.080 0.000 2.553 224 I HA 0.410 4.580 4.170 0.000 0.000 0.295 224 I C 1.529 177.687 176.117 0.069 0.000 1.128 224 I CA -0.106 61.240 61.300 0.076 0.000 2.128 224 I CB -1.734 36.311 38.000 0.074 0.000 1.543 224 I HN 0.899 nan 8.210 nan 0.000 0.970 225 G N 3.256 112.098 108.800 0.071 0.000 2.530 225 G HA2 -0.313 3.647 3.960 0.000 0.000 0.247 225 G HA3 -0.313 3.647 3.960 0.000 0.000 0.247 225 G C 0.481 175.421 174.900 0.065 0.000 1.067 225 G CA 0.224 45.363 45.100 0.066 0.000 0.650 225 G HN 0.523 nan 8.290 nan 0.000 0.531 226 L N 2.929 124.190 121.223 0.064 0.000 2.490 226 L HA 0.179 4.519 4.340 0.000 0.000 0.274 226 L C 0.073 176.987 176.870 0.073 0.000 1.201 226 L CA -0.030 54.847 54.840 0.060 0.000 0.869 226 L CB 0.783 42.875 42.059 0.055 0.000 1.123 226 L HN 0.157 nan 8.230 nan 0.000 0.484 227 P HA -0.025 nan 4.420 nan 0.000 0.237 227 P C 0.529 177.879 177.300 0.084 0.000 1.178 227 P CA 0.346 63.492 63.100 0.076 0.000 0.766 227 P CB 0.039 31.773 31.700 0.055 0.000 0.876 228 T N 0.611 115.210 114.554 0.074 0.000 4.210 228 T HA 0.087 4.437 4.350 0.000 0.000 0.229 228 T C 0.689 175.460 174.700 0.119 0.000 0.813 228 T CA -0.112 62.029 62.100 0.068 0.000 0.888 228 T CB -1.347 67.549 68.868 0.047 0.000 1.327 228 T HN 0.238 nan 8.240 nan 0.000 0.739 229 S N 1.337 117.158 115.700 0.202 0.000 2.702 229 S HA 0.079 4.549 4.470 0.000 0.000 0.314 229 S C 0.378 175.142 174.600 0.274 0.000 1.244 229 S CA -0.425 58.008 58.200 0.389 0.000 1.058 229 S CB 0.092 63.730 63.200 0.731 0.000 0.783 229 S HN 0.425 nan 8.310 nan 0.000 0.503 230 T N 3.382 118.055 114.554 0.198 0.000 2.927 230 T HA 0.792 5.142 4.350 0.000 0.000 0.286 230 T C -0.188 174.451 174.700 -0.101 0.000 1.040 230 T CA -0.765 61.398 62.100 0.104 0.000 1.010 230 T CB 0.818 69.708 68.868 0.037 0.000 1.177 230 T HN 0.731 nan 8.240 nan 0.000 0.546 231 I N 0.302 120.913 120.570 0.068 0.000 2.743 231 I HA 0.574 4.744 4.170 0.000 0.000 0.292 231 I C -1.131 175.231 176.117 0.409 0.000 1.343 231 I CA -1.036 60.275 61.300 0.018 0.000 1.038 231 I CB 2.018 39.691 38.000 -0.546 0.000 1.311 231 I HN 0.771 nan 8.210 nan 0.000 0.426 232 A N 3.686 126.832 122.820 0.542 0.000 2.401 232 A HA 0.953 5.273 4.320 0.000 0.000 0.310 232 A C -0.682 177.012 177.584 0.183 0.000 1.075 232 A CA -0.477 51.794 52.037 0.390 0.000 0.746 232 A CB 1.858 20.962 19.000 0.173 0.000 1.277 232 A HN 0.726 nan 8.150 nan 0.000 0.425 233 S N -0.420 115.397 115.700 0.194 0.000 2.541 233 S HA 0.745 5.215 4.470 0.000 0.000 0.271 233 S C -0.506 174.147 174.600 0.089 0.000 1.133 233 S CA -0.333 57.948 58.200 0.136 0.000 0.876 233 S CB 0.773 64.135 63.200 0.270 0.000 1.105 233 S HN 1.998 nan 8.310 nan 0.000 0.470 234 C N 0.672 119.908 119.300 -0.106 0.000 2.712 234 C HA 1.025 5.485 4.460 0.000 0.000 0.308 234 C C -0.135 174.655 174.990 -0.332 0.000 1.201 234 C CA -0.323 58.592 59.018 -0.171 0.000 1.554 234 C CB 0.654 28.290 27.740 -0.174 0.000 2.117 234 C HN 1.401 nan 8.230 nan 0.000 0.480 235 S N 1.259 116.775 115.700 -0.307 0.000 2.638 235 S HA 0.408 4.878 4.470 0.000 0.000 0.274 235 S C 0.388 174.842 174.600 -0.244 0.000 1.157 235 S CA -0.547 57.463 58.200 -0.316 0.000 0.826 235 S CB 1.294 64.255 63.200 -0.397 0.000 1.139 235 S HN 0.791 nan 8.310 nan 0.000 0.474 236 Q N 1.067 120.730 119.800 -0.229 0.000 2.290 236 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 236 Q C 1.254 177.153 176.000 -0.169 0.000 0.991 236 Q CA 2.457 58.109 55.803 -0.251 0.000 0.893 236 Q CB -0.837 27.769 28.738 -0.220 0.000 0.913 236 Q HN 0.966 nan 8.270 nan 0.000 0.428 237 D N -1.007 119.337 120.400 -0.092 0.000 2.219 237 D HA -0.011 4.630 4.640 0.000 0.000 0.205 237 D C 1.143 177.397 176.300 -0.076 0.000 0.970 237 D CA 1.151 55.119 54.000 -0.053 0.000 0.851 237 D CB -0.277 40.535 40.800 0.020 0.000 0.943 237 D HN 0.309 nan 8.370 nan 0.000 0.488 238 G N -0.315 108.428 108.800 -0.095 0.000 2.135 238 G HA2 -0.233 3.727 3.960 0.000 0.000 0.183 238 G HA3 -0.233 3.727 3.960 0.000 0.000 0.183 238 G C -0.154 174.673 174.900 -0.122 0.000 1.004 238 G CA -0.330 44.743 45.100 -0.045 0.000 0.677 238 G HN 0.425 nan 8.290 nan 0.000 0.512 239 R N -0.861 119.511 120.500 -0.212 0.000 2.711 239 R HA 0.735 5.075 4.340 0.000 0.000 0.284 239 R C -0.734 175.259 176.300 -0.511 0.000 0.968 239 R CA -0.880 54.930 56.100 -0.484 0.000 0.924 239 R CB 2.661 32.535 30.300 -0.710 0.000 1.162 239 R HN 0.090 nan 8.270 nan 0.000 0.465 240 V N 3.589 123.111 119.914 -0.655 0.000 2.443 240 V HA 0.437 4.557 4.120 0.000 0.000 0.293 240 V C -0.937 174.806 176.094 -0.584 0.000 1.021 240 V CA -0.617 61.396 62.300 -0.479 0.000 0.848 240 V CB 1.091 32.684 31.823 -0.383 0.000 0.998 240 V HN 0.569 nan 8.190 nan 0.000 0.424 241 F N 4.670 124.615 119.950 -0.007 0.000 2.492 241 F HA 0.703 5.230 4.527 0.000 0.000 0.327 241 F C -0.158 175.704 175.800 0.102 0.000 1.079 241 F CA -0.983 56.983 58.000 -0.056 0.000 0.967 241 F CB 1.994 40.930 39.000 -0.107 0.000 1.169 241 F HN 0.240 nan 8.300 nan 0.000 0.472 242 I N 1.536 122.248 120.570 0.236 0.000 2.378 242 I HA 0.237 4.407 4.170 0.000 0.000 0.291 242 I C -1.408 174.880 176.117 0.284 0.000 0.992 242 I CA -0.804 60.720 61.300 0.373 0.000 1.154 242 I CB 0.966 39.213 38.000 0.411 0.000 1.315 242 I HN 0.381 nan 8.210 nan 0.000 0.448 243 W N 4.916 126.376 121.300 0.267 0.000 2.296 243 W HA 0.540 5.200 4.660 0.000 0.000 0.316 243 W C -0.214 176.564 176.519 0.431 0.000 1.022 243 W CA -0.741 56.802 57.345 0.330 0.000 1.324 243 W CB 1.298 30.924 29.460 0.276 0.000 1.227 243 W HN 0.288 nan 8.180 nan 0.000 0.409 244 T N 3.535 118.305 114.554 0.361 0.000 2.738 244 T HA 0.435 4.785 4.350 0.000 0.000 0.298 244 T C -0.411 174.204 174.700 -0.142 0.000 0.962 244 T CA -0.325 61.847 62.100 0.120 0.000 0.972 244 T CB 0.288 69.194 68.868 0.063 0.000 0.928 244 T HN 0.539 nan 8.240 nan 0.000 0.474 245 C N 2.706 121.713 119.300 -0.489 0.000 3.082 245 C HA 0.625 5.085 4.460 0.000 0.000 0.324 245 C C -0.733 173.940 174.990 -0.528 0.000 1.210 245 C CA -0.689 57.876 59.018 -0.755 0.000 1.366 245 C CB 1.772 28.474 27.740 -1.730 0.000 1.756 245 C HN 0.807 nan 8.230 nan 0.000 0.485 246 D N 1.730 121.934 120.400 -0.325 0.000 2.650 246 D HA 0.153 4.793 4.640 0.000 0.000 0.265 246 D C 0.145 176.381 176.300 -0.107 0.000 1.339 246 D CA 0.394 54.298 54.000 -0.160 0.000 0.816 246 D CB 0.175 40.921 40.800 -0.090 0.000 1.091 246 D HN 0.875 nan 8.370 nan 0.000 0.483 247 D N 0.922 121.238 120.400 -0.141 0.000 2.772 247 D HA -0.194 4.446 4.640 0.000 0.000 0.233 247 D C -0.148 176.121 176.300 -0.051 0.000 1.143 247 D CA 0.453 54.413 54.000 -0.065 0.000 0.700 247 D CB -1.049 39.751 40.800 -0.000 0.000 1.076 247 D HN 0.299 nan 8.370 nan 0.000 0.430 248 A N 0.742 123.519 122.820 -0.073 0.000 2.666 248 A HA 0.443 4.763 4.320 0.000 0.000 0.301 248 A C 1.206 178.766 177.584 -0.039 0.000 1.470 248 A CA 1.151 53.158 52.037 -0.051 0.000 1.159 248 A CB 0.270 19.236 19.000 -0.058 0.000 1.116 248 A HN 0.876 nan 8.150 nan 0.000 0.548 249 S N 1.595 117.279 115.700 -0.025 0.000 3.748 249 S HA -0.211 4.259 4.470 0.000 0.000 0.329 249 S C 0.628 175.219 174.600 -0.014 0.000 1.104 249 S CA 1.542 59.732 58.200 -0.018 0.000 0.954 249 S CB -1.904 61.285 63.200 -0.018 0.000 0.910 249 S HN 2.779 nan 8.310 nan 0.000 0.494 250 S N -0.946 114.747 115.700 -0.012 0.000 3.362 250 S HA -0.185 4.285 4.470 0.000 0.000 0.278 250 S C 0.237 174.835 174.600 -0.004 0.000 1.288 250 S CA 1.429 59.629 58.200 0.001 0.000 0.850 250 S CB -2.722 60.480 63.200 0.003 0.000 1.062 250 S HN 2.705 nan 8.310 nan 0.000 0.671 251 N N -1.549 117.124 118.700 -0.044 0.000 6.461 251 N HA -0.096 4.644 4.740 0.000 0.000 0.395 251 N C -0.447 175.007 175.510 -0.094 0.000 0.932 251 N CA 1.168 54.150 53.050 -0.115 0.000 1.356 251 N CB -1.615 36.736 38.487 -0.227 0.000 0.799 251 N HN 1.084 nan 8.380 nan 0.000 0.402 252 T N -1.677 112.770 114.554 -0.178 0.000 3.829 252 T HA 0.262 4.612 4.350 0.000 0.000 0.332 252 T C -1.549 173.102 174.700 -0.081 0.000 0.845 252 T CA -0.405 61.655 62.100 -0.067 0.000 1.010 252 T CB -0.109 68.728 68.868 -0.052 0.000 1.051 252 T HN 0.486 nan 8.240 nan 0.000 0.465 253 W N 3.773 125.133 121.300 0.100 0.000 2.507 253 W HA 0.415 5.075 4.660 0.000 0.000 0.334 253 W C 0.718 177.315 176.519 0.130 0.000 1.165 253 W CA -0.618 56.846 57.345 0.198 0.000 1.460 253 W CB 0.488 30.164 29.460 0.360 0.000 1.404 253 W HN 0.587 nan 8.180 nan 0.000 0.435 254 S N 4.863 120.649 115.700 0.143 0.000 2.404 254 S HA 0.434 4.904 4.470 0.000 0.000 0.309 254 S C -2.029 172.365 174.600 -0.344 0.000 1.076 254 S CA -1.607 56.535 58.200 -0.097 0.000 1.095 254 S CB 0.699 63.848 63.200 -0.085 0.000 0.972 254 S HN 0.234 nan 8.310 nan 0.000 0.484 255 P HA 0.305 nan 4.420 nan 0.000 0.275 255 P C -0.947 175.948 177.300 -0.675 0.000 1.228 255 P CA -0.473 61.829 63.100 -1.329 0.000 0.786 255 P CB 0.748 31.222 31.700 -2.043 0.000 0.927 256 K N 2.372 122.525 120.400 -0.412 0.000 2.482 256 K HA 0.372 4.692 4.320 0.000 0.000 0.251 256 K C -1.119 175.575 176.600 0.156 0.000 0.936 256 K CA -1.033 55.199 56.287 -0.092 0.000 0.791 256 K CB 1.425 33.948 32.500 0.037 0.000 1.213 256 K HN 0.259 nan 8.250 nan 0.000 0.428 257 L N 5.474 126.813 121.223 0.194 0.000 2.319 257 L HA 0.152 4.492 4.340 0.000 0.000 0.280 257 L C 0.333 177.203 176.870 0.001 0.000 1.099 257 L CA 0.010 54.976 54.840 0.210 0.000 0.828 257 L CB 0.969 43.136 42.059 0.181 0.000 1.150 257 L HN 0.872 nan 8.230 nan 0.000 0.442 258 L N 5.211 126.303 121.223 -0.219 0.000 2.121 258 L HA 0.260 4.600 4.340 0.000 0.000 0.200 258 L C 0.321 176.950 176.870 -0.401 0.000 1.077 258 L CA 1.075 55.668 54.840 -0.413 0.000 0.766 258 L CB -0.469 41.122 42.059 -0.780 0.000 0.931 258 L HN 0.828 nan 8.230 nan 0.000 0.452 259 H N -1.117 117.565 119.070 -0.647 0.000 3.043 259 H HA 0.242 4.798 4.556 0.000 0.000 0.317 259 H C -1.463 173.335 175.328 -0.883 0.000 1.321 259 H CA -0.888 54.758 56.048 -0.670 0.000 1.243 259 H CB 1.199 30.532 29.762 -0.715 0.000 1.924 259 H HN -0.046 nan 8.280 nan 0.000 0.527 260 K N 3.908 123.642 120.400 -1.111 0.000 2.323 260 K HA 0.324 4.644 4.320 0.000 0.000 0.259 260 K C -1.418 174.493 176.600 -1.149 0.000 0.947 260 K CA -0.500 55.227 56.287 -0.934 0.000 0.819 260 K CB 0.903 33.136 32.500 -0.445 0.000 1.109 260 K HN 0.211 nan 8.250 nan 0.000 0.429 261 F N 1.691 121.426 119.950 -0.358 0.000 2.509 261 F HA 0.253 4.780 4.527 0.000 0.000 0.334 261 F C 1.600 177.310 175.800 -0.150 0.000 1.060 261 F CA -1.059 56.796 58.000 -0.241 0.000 0.997 261 F CB 0.535 39.456 39.000 -0.132 0.000 1.271 261 F HN 0.550 nan 8.300 nan 0.000 0.488 262 N N -0.448 118.309 118.700 0.095 0.000 2.449 262 N HA -0.017 4.723 4.740 0.000 0.000 0.191 262 N C -0.762 174.771 175.510 0.039 0.000 1.161 262 N CA 0.438 53.508 53.050 0.034 0.000 0.863 262 N CB -0.304 38.200 38.487 0.029 0.000 0.980 262 N HN 0.626 nan 8.380 nan 0.000 0.458 263 D N -0.723 119.717 120.400 0.067 0.000 2.559 263 D HA 0.299 4.939 4.640 0.000 0.000 0.250 263 D C -0.679 175.603 176.300 -0.031 0.000 1.135 263 D CA -0.714 53.302 54.000 0.026 0.000 0.955 263 D CB 2.511 43.343 40.800 0.053 0.000 1.442 263 D HN -0.208 nan 8.370 nan 0.000 0.471 264 V N 0.895 120.732 119.914 -0.130 0.000 2.872 264 V HA 0.148 4.268 4.120 0.000 0.000 0.307 264 V C 0.309 176.058 176.094 -0.576 0.000 1.072 264 V CA -0.182 61.874 62.300 -0.407 0.000 1.148 264 V CB 1.123 32.511 31.823 -0.725 0.000 0.954 264 V HN 0.309 nan 8.190 nan 0.000 0.490 265 V N 4.040 123.576 119.914 -0.629 0.000 2.435 265 V HA 0.292 4.412 4.120 0.000 0.000 0.290 265 V C -0.136 175.510 176.094 -0.747 0.000 1.030 265 V CA -0.290 61.696 62.300 -0.525 0.000 0.881 265 V CB 1.489 33.175 31.823 -0.230 0.000 0.983 265 V HN 1.030 nan 8.190 nan 0.000 0.445 266 W N 1.306 122.559 121.300 -0.079 0.000 2.644 266 W HA 0.288 4.948 4.660 0.000 0.000 0.279 266 W C 1.069 177.478 176.519 -0.183 0.000 1.164 266 W CA 0.135 57.436 57.345 -0.073 0.000 1.457 266 W CB 0.203 29.691 29.460 0.047 0.000 1.087 266 W HN 0.489 nan 8.180 nan 0.000 0.573 267 H N -1.334 117.791 119.070 0.092 0.000 2.946 267 H HA 0.593 5.149 4.556 0.000 0.000 0.365 267 H C -1.217 174.089 175.328 -0.038 0.000 1.197 267 H CA -0.783 55.278 56.048 0.021 0.000 1.131 267 H CB 2.748 32.530 29.762 0.034 0.000 1.849 267 H HN -0.464 nan 8.280 nan 0.000 0.555 268 V N 1.470 121.416 119.914 0.054 0.000 2.653 268 V HA 0.176 4.296 4.120 0.000 0.000 0.298 268 V C -0.555 175.500 176.094 -0.066 0.000 1.097 268 V CA -0.485 61.771 62.300 -0.073 0.000 0.908 268 V CB 1.836 33.556 31.823 -0.171 0.000 1.024 268 V HN 0.704 nan 8.190 nan 0.000 0.435 269 S N 3.575 119.226 115.700 -0.082 0.000 2.542 269 S HA 0.749 5.219 4.470 0.000 0.000 0.293 269 S C -1.510 173.050 174.600 -0.065 0.000 1.089 269 S CA -0.470 57.731 58.200 0.001 0.000 0.961 269 S CB 1.202 64.463 63.200 0.101 0.000 1.062 269 S HN 0.544 nan 8.310 nan 0.000 0.483 270 W N 3.161 124.554 121.300 0.155 0.000 2.351 270 W HA 0.406 5.066 4.660 0.000 0.000 0.311 270 W C 1.241 177.857 176.519 0.161 0.000 1.168 270 W CA -0.405 57.041 57.345 0.168 0.000 1.200 270 W CB 1.057 30.638 29.460 0.201 0.000 1.221 270 W HN 0.831 nan 8.180 nan 0.000 0.519 271 S N 2.409 118.365 115.700 0.426 0.000 2.650 271 S HA 0.091 4.561 4.470 0.000 0.000 0.251 271 S C 0.577 175.362 174.600 0.309 0.000 1.325 271 S CA 0.138 58.518 58.200 0.300 0.000 0.967 271 S CB 0.483 63.846 63.200 0.272 0.000 1.000 271 S HN 0.609 nan 8.310 nan 0.000 0.584 272 I N -0.771 119.933 120.570 0.222 0.000 4.181 272 I HA 0.062 4.232 4.170 0.000 0.000 0.331 272 I C 1.034 177.251 176.117 0.166 0.000 1.312 272 I CA 0.344 61.760 61.300 0.194 0.000 1.146 272 I CB 0.244 38.333 38.000 0.147 0.000 1.074 272 I HN 0.783 nan 8.210 nan 0.000 0.402 273 T N -0.473 114.180 114.554 0.164 0.000 3.115 273 T HA 0.268 4.618 4.350 0.000 0.000 0.256 273 T C 1.309 176.099 174.700 0.150 0.000 0.970 273 T CA 0.505 62.687 62.100 0.136 0.000 1.010 273 T CB 0.331 69.261 68.868 0.102 0.000 1.151 273 T HN 0.159 nan 8.240 nan 0.000 0.479 274 A N 1.564 124.490 122.820 0.176 0.000 2.370 274 A HA 0.380 4.700 4.320 0.000 0.000 0.238 274 A C 0.239 177.994 177.584 0.285 0.000 1.289 274 A CA -0.356 51.794 52.037 0.188 0.000 0.885 274 A CB -0.869 18.230 19.000 0.167 0.000 0.961 274 A HN 0.486 nan 8.150 nan 0.000 0.499 275 N N -0.298 118.604 118.700 0.337 0.000 2.669 275 N HA -0.158 4.582 4.740 0.000 0.000 0.266 275 N C -0.780 175.192 175.510 0.770 0.000 1.024 275 N CA 0.935 54.312 53.050 0.546 0.000 0.766 275 N CB -1.291 37.434 38.487 0.398 0.000 0.898 275 N HN 0.626 nan 8.380 nan 0.000 0.548 276 I N 0.506 121.431 120.570 0.591 0.000 2.312 276 I HA 0.221 4.391 4.170 0.000 0.000 0.290 276 I C 0.191 176.506 176.117 0.329 0.000 1.008 276 I CA -0.975 60.598 61.300 0.455 0.000 1.226 276 I CB 1.024 39.199 38.000 0.292 0.000 1.371 276 I HN 0.103 nan 8.210 nan 0.000 0.468 277 L N 7.030 128.346 121.223 0.155 0.000 2.276 277 L HA 0.537 4.877 4.340 0.000 0.000 0.286 277 L C 0.260 177.121 176.870 -0.015 0.000 1.061 277 L CA 0.033 54.710 54.840 -0.272 0.000 0.807 277 L CB 1.078 42.700 42.059 -0.729 0.000 1.177 277 L HN 0.684 nan 8.230 nan 0.000 0.429 278 A N 5.583 128.364 122.820 -0.065 0.000 2.252 278 A HA 0.591 4.911 4.320 0.000 0.000 0.309 278 A C -0.693 176.892 177.584 0.001 0.000 1.285 278 A CA -0.501 51.552 52.037 0.026 0.000 0.900 278 A CB 0.361 19.376 19.000 0.024 0.000 1.157 278 A HN 0.486 nan 8.150 nan 0.000 0.536 279 V N 3.858 123.832 119.914 0.100 0.000 2.318 279 V HA 0.284 4.404 4.120 0.000 0.000 0.271 279 V C 0.311 176.421 176.094 0.027 0.000 1.030 279 V CA -0.191 62.147 62.300 0.062 0.000 0.844 279 V CB 0.994 32.939 31.823 0.204 0.000 1.015 279 V HN 0.914 nan 8.190 nan 0.000 0.460 280 S N 3.363 119.077 115.700 0.022 0.000 2.466 280 S HA 0.847 5.317 4.470 0.000 0.000 0.313 280 S C 0.176 174.840 174.600 0.107 0.000 1.078 280 S CA -0.263 57.968 58.200 0.052 0.000 1.115 280 S CB 1.179 64.427 63.200 0.080 0.000 1.006 280 S HN 1.209 nan 8.310 nan 0.000 0.487 281 G N 0.161 108.974 108.800 0.021 0.000 2.355 281 G HA2 0.669 4.629 3.960 0.000 0.000 0.296 281 G HA3 0.669 4.629 3.960 0.000 0.000 0.296 281 G C -0.024 174.779 174.900 -0.161 0.000 1.507 281 G CA 0.116 45.260 45.100 0.073 0.000 0.823 281 G HN 1.570 nan 8.290 nan 0.000 0.569 282 G N 0.403 109.181 108.800 -0.037 0.000 3.110 282 G HA2 -0.140 3.820 3.960 0.000 0.000 0.238 282 G HA3 -0.140 3.820 3.960 0.000 0.000 0.238 282 G C 0.053 174.965 174.900 0.020 0.000 1.647 282 G CA 0.686 45.728 45.100 -0.096 0.000 1.146 282 G HN 1.166 nan 8.290 nan 0.000 0.545 283 D N 2.213 122.604 120.400 -0.016 0.000 2.706 283 D HA 0.315 4.955 4.640 0.000 0.000 0.236 283 D C 1.179 177.478 176.300 -0.001 0.000 1.231 283 D CA 0.313 54.318 54.000 0.009 0.000 0.828 283 D CB 0.151 40.957 40.800 0.010 0.000 1.015 283 D HN 0.553 nan 8.370 nan 0.000 0.484 284 N N 0.576 119.276 118.700 -0.000 0.000 2.936 284 N HA -0.206 4.534 4.740 0.000 0.000 0.236 284 N C -0.266 175.226 175.510 -0.030 0.000 0.930 284 N CA 0.947 53.981 53.050 -0.028 0.000 0.966 284 N CB -0.709 37.757 38.487 -0.035 0.000 1.090 284 N HN 0.294 nan 8.380 nan 0.000 0.592 285 K N -0.344 120.040 120.400 -0.027 0.000 2.148 285 K HA 0.635 4.955 4.320 0.000 0.000 0.239 285 K C -0.406 176.173 176.600 -0.034 0.000 1.018 285 K CA -0.541 55.727 56.287 -0.031 0.000 0.923 285 K CB 1.482 33.965 32.500 -0.028 0.000 1.117 285 K HN -0.072 nan 8.250 nan 0.000 0.477 286 V N 1.357 121.255 119.914 -0.028 0.000 2.668 286 V HA 0.248 4.368 4.120 0.000 0.000 0.304 286 V C -0.681 175.406 176.094 -0.011 0.000 1.071 286 V CA -0.745 61.545 62.300 -0.015 0.000 0.894 286 V CB 2.034 33.849 31.823 -0.012 0.000 1.008 286 V HN 1.002 nan 8.190 nan 0.000 0.425 287 T N 3.573 118.142 114.554 0.025 0.000 2.942 287 T HA 0.832 5.182 4.350 0.000 0.000 0.289 287 T C -0.729 173.974 174.700 0.005 0.000 1.044 287 T CA -0.801 61.292 62.100 -0.012 0.000 1.023 287 T CB 2.018 70.917 68.868 0.052 0.000 1.123 287 T HN 0.346 nan 8.240 nan 0.000 0.512 288 L N 0.825 121.937 121.223 -0.185 0.000 2.354 288 L HA 0.670 5.010 4.340 0.000 0.000 0.269 288 L C -1.467 175.231 176.870 -0.286 0.000 1.005 288 L CA -0.864 53.935 54.840 -0.069 0.000 0.819 288 L CB 2.003 44.047 42.059 -0.025 0.000 1.311 288 L HN 0.751 nan 8.230 nan 0.000 0.423 289 W N 1.963 123.315 121.300 0.087 0.000 3.022 289 W HA 0.579 5.239 4.660 0.000 0.000 0.335 289 W C -0.445 176.302 176.519 0.380 0.000 1.133 289 W CA -0.589 56.870 57.345 0.189 0.000 1.219 289 W CB 1.814 31.332 29.460 0.097 0.000 1.409 289 W HN 0.204 nan 8.180 nan 0.000 0.507 290 K N 1.658 122.468 120.400 0.684 0.000 2.378 290 K HA 0.330 4.650 4.320 0.000 0.000 0.252 290 K C -0.792 176.062 176.600 0.422 0.000 0.931 290 K CA -0.764 55.864 56.287 0.569 0.000 0.794 290 K CB 1.929 34.598 32.500 0.282 0.000 1.181 290 K HN 0.589 nan 8.250 nan 0.000 0.425 291 E N 2.219 122.373 120.200 -0.076 0.000 2.217 291 E HA 0.050 4.400 4.350 0.000 0.000 0.279 291 E C -0.714 175.720 176.600 -0.278 0.000 1.068 291 E CA -0.324 55.607 56.400 -0.782 0.000 0.882 291 E CB 0.658 29.662 29.700 -1.159 0.000 1.039 291 E HN 0.581 nan 8.360 nan 0.000 0.418 292 S N 2.280 117.858 115.700 -0.203 0.000 2.601 292 S HA 0.057 4.527 4.470 0.000 0.000 0.271 292 S C 1.241 175.778 174.600 -0.105 0.000 1.305 292 S CA -0.899 57.249 58.200 -0.088 0.000 1.022 292 S CB 1.684 64.865 63.200 -0.031 0.000 0.940 292 S HN 0.429 nan 8.310 nan 0.000 0.525 293 V N 0.961 120.840 119.914 -0.058 0.000 3.025 293 V HA -0.161 3.959 4.120 0.000 0.000 0.269 293 V C 1.674 177.736 176.094 -0.053 0.000 1.159 293 V CA 2.319 64.590 62.300 -0.048 0.000 1.171 293 V CB -1.083 30.725 31.823 -0.024 0.000 0.762 293 V HN 0.986 nan 8.190 nan 0.000 0.530 294 D N -1.292 119.071 120.400 -0.063 0.000 2.395 294 D HA 0.242 4.882 4.640 0.000 0.000 0.213 294 D C 1.665 177.920 176.300 -0.076 0.000 1.110 294 D CA 0.769 54.736 54.000 -0.054 0.000 0.835 294 D CB 0.760 41.541 40.800 -0.032 0.000 0.965 294 D HN 0.376 nan 8.370 nan 0.000 0.505 295 G N 0.575 109.297 108.800 -0.130 0.000 2.336 295 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 295 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 295 G C 0.425 175.203 174.900 -0.205 0.000 1.053 295 G CA 0.183 45.191 45.100 -0.154 0.000 0.625 295 G HN 0.438 nan 8.290 nan 0.000 0.511 296 Q N -0.682 119.038 119.800 -0.133 0.000 2.221 296 Q HA 0.549 4.889 4.340 0.000 0.000 0.242 296 Q C -0.667 175.294 176.000 -0.064 0.000 0.940 296 Q CA -0.573 55.205 55.803 -0.043 0.000 0.896 296 Q CB 1.133 29.901 28.738 0.050 0.000 1.226 296 Q HN 0.411 nan 8.270 nan 0.000 0.463 297 W N 0.444 121.819 121.300 0.125 0.000 2.551 297 W HA 0.575 5.235 4.660 0.000 0.000 0.330 297 W C -0.582 176.120 176.519 0.306 0.000 1.063 297 W CA -0.412 57.063 57.345 0.216 0.000 1.222 297 W CB 1.131 30.710 29.460 0.197 0.000 1.349 297 W HN 0.209 nan 8.180 nan 0.000 0.536 298 V N 1.779 122.063 119.914 0.617 0.000 3.114 298 V HA 0.281 4.401 4.120 0.000 0.000 0.308 298 V C -0.661 175.522 176.094 0.149 0.000 1.168 298 V CA -1.347 61.192 62.300 0.398 0.000 1.015 298 V CB 2.118 34.038 31.823 0.162 0.000 1.050 298 V HN 0.675 nan 8.190 nan 0.000 0.433 299 C N 3.617 122.657 119.300 -0.433 0.000 2.576 299 C HA 0.392 4.852 4.460 0.000 0.000 0.401 299 C C 1.617 176.349 174.990 -0.430 0.000 1.314 299 C CA -0.024 58.420 59.018 -0.957 0.000 1.855 299 C CB -1.365 25.727 27.740 -1.080 0.000 2.537 299 C HN 0.793 nan 8.230 nan 0.000 0.578 300 I N 4.245 124.592 120.570 -0.371 0.000 3.645 300 I HA -0.026 4.144 4.170 0.000 0.000 0.300 300 I C 2.273 178.298 176.117 -0.154 0.000 1.260 300 I CA 0.641 61.842 61.300 -0.165 0.000 1.365 300 I CB -0.067 37.903 38.000 -0.050 0.000 1.077 300 I HN 0.865 nan 8.210 nan 0.000 0.439 301 S N -0.297 115.270 115.700 -0.222 0.000 2.547 301 S HA -0.136 4.334 4.470 0.000 0.000 0.235 301 S C 0.973 175.508 174.600 -0.109 0.000 0.980 301 S CA 0.120 58.233 58.200 -0.145 0.000 0.941 301 S CB -0.576 62.531 63.200 -0.154 0.000 0.763 301 S HN 0.425 nan 8.310 nan 0.000 0.532 302 D N 0.000 120.327 120.400 -0.121 0.000 6.856 302 D HA 0.000 4.640 4.640 0.000 0.000 0.175 302 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 302 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683