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_E DATA FIRST_RESID 14 DATA SEQUENCE DMIHDAQMDY YGTRLATCSS DRSVKIFDVR NGGQILIADL RGHEGPVWQV DATA SEQUENCE AWAHPMYGNI LASCSYDRKV IIWREENGTW EKSHEHAGHD SSVNSVCWAP DATA SEQUENCE HDYGLILACG SSDGAISLLT YTGEGQWEVK KINNAHTIGC NAVSWAPAVV DATA SEQUENCE PXXXXXXXXG QKPNYIKRFA SGGCDNLIKL WKEEEDGQWK EEQKLEAHSD DATA SEQUENCE WVRDVAWAPS IGLPTSTIAS CSQDGRVFIW TCDDASSNTW SPKLLHKFND DATA SEQUENCE VVWHVSWSIT ANILAVSGGD NKVTLWKESV DGQWVCISDV N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.294 176.300 -0.010 0.000 2.045 14 D CA 0.000 53.996 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 1.791 121.386 119.600 -0.009 0.000 2.190 15 M HA 0.529 5.009 4.480 -0.000 0.000 0.312 15 M C -1.180 175.122 176.300 0.003 0.000 0.990 15 M CA -0.668 54.624 55.300 -0.014 0.000 0.927 15 M CB 2.159 34.747 32.600 -0.020 0.000 1.571 15 M HN 0.108 nan 8.290 nan 0.000 0.427 16 I N 2.910 123.473 120.570 -0.012 0.000 2.612 16 I HA 0.145 4.315 4.170 -0.000 0.000 0.295 16 I C 0.252 176.385 176.117 0.027 0.000 1.011 16 I CA -0.398 60.903 61.300 0.002 0.000 1.326 16 I CB 1.257 39.233 38.000 -0.041 0.000 1.427 16 I HN 0.838 nan 8.210 nan 0.000 0.537 17 H N 1.938 120.995 119.070 -0.021 0.000 2.292 17 H HA 0.195 4.751 4.556 -0.000 0.000 0.325 17 H C -0.046 175.257 175.328 -0.043 0.000 1.119 17 H CA 0.770 56.832 56.048 0.024 0.000 1.617 17 H CB 0.607 30.462 29.762 0.155 0.000 1.502 17 H HN 0.582 nan 8.280 nan 0.000 0.615 18 D N -0.311 120.151 120.400 0.103 0.000 2.433 18 D HA 0.550 5.190 4.640 -0.000 0.000 0.236 18 D C -1.501 174.796 176.300 -0.004 0.000 1.026 18 D CA -0.514 53.477 54.000 -0.015 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 2.631 125.434 122.820 -0.028 0.000 2.497 19 A HA 0.358 4.678 4.320 -0.000 0.000 0.280 19 A C -1.154 176.444 177.584 0.024 0.000 1.065 19 A CA -0.654 51.369 52.037 -0.023 0.000 0.781 19 A CB 1.356 20.297 19.000 -0.099 0.000 1.289 19 A HN 0.456 nan 8.150 nan 0.000 0.415 20 Q N 3.057 122.925 119.800 0.113 0.000 2.331 20 Q HA 0.652 4.992 4.340 -0.000 0.000 0.267 20 Q C -0.420 175.678 176.000 0.163 0.000 1.006 20 Q CA -0.692 55.206 55.803 0.159 0.000 0.818 20 Q CB 1.536 30.422 28.738 0.247 0.000 1.276 20 Q HN 0.865 nan 8.270 nan 0.000 0.450 21 M N 3.059 122.675 119.600 0.027 0.000 2.232 21 M HA 0.040 4.520 4.480 -0.000 0.000 0.321 21 M C 0.125 176.216 176.300 -0.348 0.000 1.101 21 M CA 0.166 55.394 55.300 -0.120 0.000 1.181 21 M CB 0.519 33.057 32.600 -0.102 0.000 1.432 21 M HN 0.773 nan 8.290 nan 0.000 0.457 22 D N 1.351 121.303 120.400 -0.747 0.000 2.433 22 D HA -0.055 4.585 4.640 -0.000 0.000 0.255 22 D C 0.530 176.604 176.300 -0.376 0.000 1.226 22 D CA -0.165 53.150 54.000 -1.142 0.000 1.015 22 D CB 0.202 39.968 40.800 -1.723 0.000 1.091 22 D HN 0.713 nan 8.370 nan 0.000 0.527 23 Y N 0.756 120.850 120.300 -0.343 0.000 2.036 23 Y HA -0.252 4.298 4.550 -0.000 0.000 0.273 23 Y C 1.769 177.549 175.900 -0.199 0.000 1.135 23 Y CA 1.709 59.678 58.100 -0.218 0.000 1.106 23 Y CB -0.944 37.383 38.460 -0.222 0.000 0.976 23 Y HN 0.425 nan 8.280 nan 0.000 0.483 24 Y N 0.717 120.834 120.300 -0.305 0.000 2.632 24 Y HA 0.179 4.729 4.550 -0.000 0.000 0.301 24 Y C 1.577 177.319 175.900 -0.264 0.000 1.172 24 Y CA 0.644 58.523 58.100 -0.369 0.000 1.328 24 Y CB -0.701 37.635 38.460 -0.208 0.000 1.016 24 Y HN 0.366 nan 8.280 nan 0.000 0.529 25 G N 0.361 109.083 108.800 -0.129 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 0.413 175.262 174.900 -0.085 0.000 1.059 25 G CA 0.580 45.606 45.100 -0.123 0.000 1.242 25 G HN 0.394 nan 8.290 nan 0.000 0.520 26 T N -0.488 113.997 114.554 -0.115 0.000 3.388 26 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 26 T C 1.430 176.084 174.700 -0.076 0.000 1.002 26 T CA 0.629 62.683 62.100 -0.076 0.000 1.164 26 T CB 0.341 69.172 68.868 -0.061 0.000 1.184 26 T HN 0.475 nan 8.240 nan 0.000 0.399 27 R N 0.711 121.118 120.500 -0.154 0.000 2.541 27 R HA 0.791 5.131 4.340 -0.000 0.000 0.254 27 R C -0.900 175.328 176.300 -0.120 0.000 1.130 27 R CA -0.556 55.501 56.100 -0.072 0.000 1.152 27 R CB 0.428 30.738 30.300 0.016 0.000 1.222 27 R HN 0.232 nan 8.270 nan 0.000 0.579 28 L N 0.141 121.399 121.223 0.058 0.000 2.680 28 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 28 L C -1.346 175.609 176.870 0.142 0.000 0.975 28 L CA -0.499 54.367 54.840 0.043 0.000 0.920 28 L CB 1.455 43.488 42.059 -0.042 0.000 1.234 28 L HN 0.785 nan 8.230 nan 0.000 0.429 29 A N 3.124 126.184 122.820 0.400 0.000 2.340 29 A HA 0.824 5.144 4.320 -0.000 0.000 0.268 29 A C -0.116 177.465 177.584 -0.006 0.000 1.100 29 A CA 0.050 52.208 52.037 0.201 0.000 0.803 29 A CB 0.837 19.959 19.000 0.203 0.000 1.043 29 A HN 0.659 nan 8.150 nan 0.000 0.488 30 T N 0.005 114.489 114.554 -0.118 0.000 2.883 30 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 30 T C -0.786 173.865 174.700 -0.082 0.000 1.117 30 T CA 0.140 62.148 62.100 -0.154 0.000 1.006 30 T CB 1.299 69.958 68.868 -0.349 0.000 1.191 30 T HN 1.722 nan 8.240 nan 0.000 0.508 31 C N 0.641 119.913 119.300 -0.047 0.000 3.181 31 C HA 0.926 5.386 4.460 -0.000 0.000 0.362 31 C C -0.521 174.469 174.990 0.000 0.000 1.125 31 C CA -0.820 58.184 59.018 -0.022 0.000 1.265 31 C CB 0.642 28.376 27.740 -0.010 0.000 1.632 31 C HN 1.122 nan 8.230 nan 0.000 0.525 32 S N 1.295 116.983 115.700 -0.020 0.000 2.732 32 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 32 S C 0.571 175.126 174.600 -0.075 0.000 1.159 32 S CA 0.071 58.265 58.200 -0.009 0.000 0.847 32 S CB 1.193 64.393 63.200 -0.001 0.000 1.169 32 S HN 1.378 nan 8.310 nan 0.000 0.501 33 S N 1.321 116.980 115.700 -0.069 0.000 2.462 33 S HA -0.144 4.326 4.470 -0.000 0.000 0.243 33 S C 1.148 175.684 174.600 -0.106 0.000 1.003 33 S CA 1.478 59.601 58.200 -0.128 0.000 0.970 33 S CB -0.871 62.294 63.200 -0.058 0.000 0.762 33 S HN 0.881 nan 8.310 nan 0.000 0.510 34 D N 1.161 121.522 120.400 -0.065 0.000 2.332 34 D HA -0.051 4.589 4.640 -0.000 0.000 0.244 34 D C 0.286 176.559 176.300 -0.046 0.000 1.136 34 D CA -0.004 53.968 54.000 -0.047 0.000 0.884 34 D CB -0.357 40.427 40.800 -0.028 0.000 0.906 34 D HN 0.383 nan 8.370 nan 0.000 0.520 35 R N -1.009 119.450 120.500 -0.069 0.000 3.878 35 R HA -0.120 4.220 4.340 -0.000 0.000 0.330 35 R C -0.580 175.729 176.300 0.014 0.000 1.186 35 R CA 0.616 56.699 56.100 -0.029 0.000 0.885 35 R CB -2.792 27.505 30.300 -0.005 0.000 1.377 35 R HN 0.073 nan 8.270 nan 0.000 0.523 36 S N 0.547 116.238 115.700 -0.014 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 -0.039 0.000 1.090 36 S CA -0.738 57.447 58.200 -0.025 0.000 1.089 36 S CB 2.333 65.512 63.200 -0.034 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.260 125.125 119.914 -0.082 0.000 2.304 37 V HA 0.224 4.344 4.120 -0.000 0.000 0.262 37 V C 0.192 176.163 176.094 -0.205 0.000 1.061 37 V CA -0.443 61.775 62.300 -0.136 0.000 0.872 37 V CB -0.164 31.551 31.823 -0.181 0.000 1.077 37 V HN 0.681 nan 8.190 nan 0.000 0.480 38 K N 4.966 125.323 120.400 -0.072 0.000 2.174 38 K HA 0.615 4.935 4.320 -0.000 0.000 0.275 38 K C -0.535 176.106 176.600 0.069 0.000 1.015 38 K CA -0.388 55.931 56.287 0.053 0.000 0.933 38 K CB 1.808 34.553 32.500 0.408 0.000 1.025 38 K HN 0.497 nan 8.250 nan 0.000 0.463 39 I N 4.653 125.262 120.570 0.065 0.000 2.555 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.275 39 I C -0.421 175.884 176.117 0.313 0.000 1.082 39 I CA -0.625 60.724 61.300 0.081 0.000 1.167 39 I CB 0.063 37.904 38.000 -0.264 0.000 1.312 39 I HN 0.390 nan 8.210 nan 0.000 0.493 40 F N 3.366 123.296 119.950 -0.032 0.000 2.266 40 F HA 0.296 4.823 4.527 -0.000 0.000 0.287 40 F C 0.842 176.647 175.800 0.008 0.000 1.255 40 F CA -0.681 57.308 58.000 -0.017 0.000 1.201 40 F CB 0.152 39.143 39.000 -0.015 0.000 1.450 40 F HN 0.422 nan 8.300 nan 0.000 0.510 41 D N -1.675 118.859 120.400 0.223 0.000 2.931 41 D HA 0.268 4.908 4.640 -0.000 0.000 0.215 41 D C -1.684 174.668 176.300 0.087 0.000 1.297 41 D CA -0.355 53.715 54.000 0.117 0.000 0.892 41 D CB 1.123 41.980 40.800 0.094 0.000 1.642 41 D HN 0.186 nan 8.370 nan 0.000 0.560 42 V N 3.566 123.510 119.914 0.051 0.000 2.219 42 V HA 0.330 4.450 4.120 -0.000 0.000 0.267 42 V C 0.778 176.880 176.094 0.013 0.000 1.266 42 V CA -0.638 61.683 62.300 0.035 0.000 1.270 42 V CB -0.526 31.311 31.823 0.023 0.000 1.356 42 V HN 0.361 nan 8.190 nan 0.000 0.490 43 R N 3.640 124.148 120.500 0.014 0.000 2.325 43 R HA 0.289 4.629 4.340 -0.000 0.000 0.323 43 R C -0.192 176.110 176.300 0.003 0.000 1.177 43 R CA -0.173 55.929 56.100 0.004 0.000 1.018 43 R CB -0.056 30.245 30.300 0.003 0.000 1.070 43 R HN 0.610 nan 8.270 nan 0.000 0.495 44 N N 2.029 120.729 118.700 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 53.959 53.050 0.000 0.000 0.669 44 N CB -1.068 37.419 38.487 -0.000 0.000 0.950 44 N HN 0.992 nan 8.380 nan 0.000 0.568 45 G N -1.192 107.610 108.800 0.004 0.000 2.366 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 45 G HA3 -0.300 3.660 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 1.218 46.322 45.100 0.007 0.000 0.632 45 G HN 1.055 nan 8.290 nan 0.000 0.555 46 G N -0.220 108.591 108.800 0.017 0.000 2.332 46 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 46 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 46 G C -0.043 174.882 174.900 0.041 0.000 1.123 46 G CA -0.341 44.773 45.100 0.023 0.000 0.873 46 G HN 0.484 nan 8.290 nan 0.000 0.460 47 Q N 0.383 120.222 119.800 0.064 0.000 2.299 47 Q HA 0.478 4.818 4.340 -0.000 0.000 0.246 47 Q C -0.460 175.564 176.000 0.040 0.000 0.935 47 Q CA 0.158 56.033 55.803 0.120 0.000 0.887 47 Q CB 1.909 30.782 28.738 0.225 0.000 1.223 47 Q HN 0.459 nan 8.270 nan 0.000 0.439 48 I N 3.329 123.907 120.570 0.014 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 -0.205 0.000 1.237 48 I CA -0.676 60.565 61.300 -0.098 0.000 1.036 48 I CB 1.158 39.135 38.000 -0.038 0.000 1.285 48 I HN 0.479 nan 8.210 nan 0.000 0.500 49 L N 5.681 126.584 121.223 -0.533 0.000 2.581 49 L HA 0.038 4.378 4.340 -0.000 0.000 0.299 49 L C 0.225 176.947 176.870 -0.246 0.000 1.261 49 L CA 1.492 55.950 54.840 -0.637 0.000 0.866 49 L CB 0.338 41.924 42.059 -0.789 0.000 1.113 49 L HN 0.577 nan 8.230 nan 0.000 0.514 50 I N 2.279 122.760 120.570 -0.148 0.000 4.046 50 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 50 I C 0.492 176.554 176.117 -0.092 0.000 1.183 50 I CA 0.444 61.700 61.300 -0.073 0.000 1.337 50 I CB 0.239 38.242 38.000 0.005 0.000 1.478 50 I HN 0.746 nan 8.210 nan 0.000 0.452 51 A N 0.231 122.957 122.820 -0.157 0.000 2.498 51 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 51 A C -1.639 175.813 177.584 -0.220 0.000 1.075 51 A CA -0.323 51.598 52.037 -0.194 0.000 0.714 51 A CB 1.781 20.608 19.000 -0.288 0.000 1.299 51 A HN 0.136 nan 8.150 nan 0.000 0.407 52 D N 2.539 122.817 120.400 -0.203 0.000 2.408 52 D HA 0.335 4.975 4.640 -0.000 0.000 0.261 52 D C -1.017 175.130 176.300 -0.255 0.000 1.190 52 D CA -0.105 53.780 54.000 -0.193 0.000 0.910 52 D CB 0.529 41.256 40.800 -0.121 0.000 1.097 52 D HN 0.497 nan 8.370 nan 0.000 0.522 53 L N 3.604 124.568 121.223 -0.431 0.000 2.363 53 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 53 L C 0.987 177.635 176.870 -0.370 0.000 1.106 53 L CA -0.289 54.184 54.840 -0.613 0.000 0.859 53 L CB 0.485 41.653 42.059 -1.486 0.000 1.223 53 L HN 0.035 nan 8.230 nan 0.000 0.446 54 R N 2.294 122.697 120.500 -0.161 0.000 2.312 54 R HA 0.535 4.875 4.340 -0.000 0.000 0.311 54 R C 0.695 177.011 176.300 0.026 0.000 1.004 54 R CA -0.039 56.032 56.100 -0.049 0.000 0.902 54 R CB 1.634 31.911 30.300 -0.040 0.000 1.073 54 R HN 0.869 nan 8.270 nan 0.000 0.457 55 G N 2.410 111.205 108.800 -0.008 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 -0.660 174.040 174.900 -0.334 0.000 0.829 55 G CA -0.375 44.660 45.100 -0.108 0.000 0.833 55 G HN 0.522 nan 8.290 nan 0.000 0.510 56 H N 0.592 119.670 119.070 0.012 0.000 2.547 56 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 56 H C -0.040 175.245 175.328 -0.072 0.000 1.048 56 H CA -0.459 55.559 56.048 -0.051 0.000 1.204 56 H CB 2.084 31.803 29.762 -0.072 0.000 1.493 56 H HN 0.201 nan 8.280 nan 0.000 0.511 57 E N 1.866 122.081 120.200 0.026 0.000 2.526 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 57 E C 0.620 177.200 176.600 -0.033 0.000 1.091 57 E CA -0.066 56.321 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 1.595 110.375 108.800 -0.033 0.000 2.677 58 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 58 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 58 G C -2.997 171.797 174.900 -0.175 0.000 1.435 58 G CA -1.259 43.816 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 -0.004 176.791 177.300 -0.841 0.000 1.186 59 P CA 0.064 62.837 63.100 -0.544 0.000 0.767 59 P CB 0.986 32.268 31.700 -0.697 0.000 0.820 60 V N 3.206 122.741 119.914 -0.632 0.000 2.509 60 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 60 V C 1.086 176.856 176.094 -0.540 0.000 1.047 60 V CA 0.017 61.966 62.300 -0.585 0.000 0.952 60 V CB 0.738 32.395 31.823 -0.275 0.000 0.988 60 V HN 0.716 nan 8.190 nan 0.000 0.469 61 W N 1.356 122.526 121.300 -0.216 0.000 2.887 61 W HA 0.225 4.885 4.660 -0.000 0.000 0.299 61 W C 1.157 177.713 176.519 0.062 0.000 1.038 61 W CA -0.107 57.102 57.345 -0.227 0.000 1.687 61 W CB 0.125 29.480 29.460 -0.175 0.000 1.253 61 W HN 0.417 nan 8.180 nan 0.000 0.497 62 Q N 0.420 120.422 119.800 0.337 0.000 2.204 62 Q HA 0.534 4.874 4.340 -0.000 0.000 0.254 62 Q C -1.205 174.884 176.000 0.148 0.000 0.981 62 Q CA -0.427 55.529 55.803 0.256 0.000 0.897 62 Q CB 2.060 30.939 28.738 0.235 0.000 1.273 62 Q HN -0.091 nan 8.270 nan 0.000 0.464 63 V N 0.614 120.615 119.914 0.144 0.000 2.925 63 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 63 V C -1.382 174.820 176.094 0.179 0.000 1.104 63 V CA -0.667 61.709 62.300 0.127 0.000 0.954 63 V CB 1.918 33.801 31.823 0.100 0.000 1.022 63 V HN 0.849 nan 8.190 nan 0.000 0.427 64 A N 2.465 125.413 122.820 0.214 0.000 2.437 64 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 64 A C -1.768 176.124 177.584 0.513 0.000 1.038 64 A CA -0.510 51.758 52.037 0.384 0.000 0.708 64 A CB 0.868 20.082 19.000 0.357 0.000 1.251 64 A HN 0.723 nan 8.150 nan 0.000 0.409 65 W N 1.802 123.274 121.300 0.288 0.000 2.316 65 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 65 W C 0.650 177.019 176.519 -0.249 0.000 1.203 65 W CA 0.838 58.242 57.345 0.098 0.000 1.214 65 W CB 1.591 31.098 29.460 0.078 0.000 1.169 65 W HN 0.951 nan 8.180 nan 0.000 0.561 66 A N 2.536 125.093 122.820 -0.439 0.000 2.252 66 A HA 0.252 4.572 4.320 -0.000 0.000 0.305 66 A C -0.418 176.949 177.584 -0.361 0.000 1.097 66 A CA -0.588 50.846 52.037 -1.005 0.000 0.849 66 A CB 0.210 18.266 19.000 -1.574 0.000 1.142 66 A HN 0.679 nan 8.150 nan 0.000 0.499 67 H N 2.332 121.126 119.070 -0.460 0.000 2.975 67 H HA 0.066 4.622 4.556 -0.000 0.000 0.303 67 H C -1.377 173.866 175.328 -0.142 0.000 1.023 67 H CA -0.933 54.907 56.048 -0.347 0.000 1.473 67 H CB 1.037 30.605 29.762 -0.322 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 1.543 178.895 177.300 0.087 0.000 1.139 68 P CA 1.049 64.122 63.100 -0.045 0.000 0.790 68 P CB -0.096 31.637 31.700 0.054 0.000 0.757 69 M N -1.056 118.705 119.600 0.269 0.000 2.446 69 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 69 M C 0.003 176.306 176.300 0.005 0.000 1.066 69 M CA 1.570 57.004 55.300 0.224 0.000 1.087 69 M CB -0.246 32.544 32.600 0.316 0.000 1.406 69 M HN -0.170 nan 8.290 nan 0.000 0.459 70 Y N 0.462 120.765 120.300 0.006 0.000 2.553 70 Y HA 0.573 5.123 4.550 -0.000 0.000 0.369 70 Y C 0.885 176.759 175.900 -0.043 0.000 0.964 70 Y CA -0.606 57.478 58.100 -0.027 0.000 1.156 70 Y CB -0.653 37.756 38.460 -0.084 0.000 1.218 70 Y HN 0.389 nan 8.280 nan 0.000 0.630 71 G N 1.678 110.534 108.800 0.093 0.000 2.578 71 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.275 71 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.275 71 G C -0.426 174.508 174.900 0.057 0.000 1.271 71 G CA -0.225 44.899 45.100 0.040 0.000 0.941 71 G HN 0.545 nan 8.290 nan 0.000 0.564 72 N N -0.161 118.549 118.700 0.016 0.000 2.518 72 N HA 0.605 5.345 4.740 -0.000 0.000 0.254 72 N C -0.591 174.957 175.510 0.063 0.000 0.979 72 N CA -0.398 52.720 53.050 0.114 0.000 0.930 72 N CB 1.305 39.905 38.487 0.188 0.000 1.152 72 N HN 0.562 nan 8.380 nan 0.000 0.505 73 I N 2.110 122.722 120.570 0.070 0.000 2.474 73 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 73 I C -1.008 175.061 176.117 -0.081 0.000 1.005 73 I CA -0.918 60.383 61.300 0.002 0.000 1.113 73 I CB 1.680 39.577 38.000 -0.171 0.000 1.289 73 I HN 0.264 nan 8.210 nan 0.000 0.436 74 L N 5.843 127.073 121.223 0.012 0.000 2.401 74 L HA 0.935 5.275 4.340 -0.000 0.000 0.266 74 L C -1.066 175.946 176.870 0.236 0.000 0.991 74 L CA -0.215 54.521 54.840 -0.173 0.000 0.818 74 L CB 1.897 43.619 42.059 -0.561 0.000 1.321 74 L HN 0.691 nan 8.230 nan 0.000 0.413 75 A N 2.438 125.426 122.820 0.280 0.000 2.374 75 A HA 0.847 5.167 4.320 -0.000 0.000 0.305 75 A C -1.062 176.619 177.584 0.161 0.000 1.053 75 A CA -0.065 52.106 52.037 0.224 0.000 0.726 75 A CB 1.541 20.672 19.000 0.218 0.000 1.229 75 A HN 0.858 nan 8.150 nan 0.000 0.431 76 S N 0.521 116.321 115.700 0.167 0.000 2.538 76 S HA 0.719 5.189 4.470 -0.000 0.000 0.288 76 S C -0.038 174.573 174.600 0.019 0.000 1.108 76 S CA -0.320 57.975 58.200 0.159 0.000 0.971 76 S CB 0.588 63.999 63.200 0.352 0.000 1.041 76 S HN 1.854 nan 8.310 nan 0.000 0.483 77 C N 0.714 119.959 119.300 -0.092 0.000 2.423 77 C HA 1.010 5.470 4.460 -0.000 0.000 0.378 77 C C 0.281 175.050 174.990 -0.368 0.000 1.244 77 C CA -0.494 58.420 59.018 -0.172 0.000 1.978 77 C CB 0.971 28.662 27.740 -0.081 0.000 2.252 77 C HN 1.074 nan 8.230 nan 0.000 0.526 78 S N -1.963 113.531 115.700 -0.342 0.000 2.643 78 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 78 S C -0.649 173.850 174.600 -0.168 0.000 1.166 78 S CA -0.322 57.592 58.200 -0.476 0.000 0.815 78 S CB 0.884 63.584 63.200 -0.833 0.000 1.139 78 S HN 1.062 nan 8.310 nan 0.000 0.472 79 Y N 2.034 122.091 120.300 -0.404 0.000 2.632 79 Y HA 0.140 4.690 4.550 -0.000 0.000 0.301 79 Y C 1.500 177.370 175.900 -0.050 0.000 1.172 79 Y CA 1.560 59.628 58.100 -0.053 0.000 1.328 79 Y CB -0.125 38.294 38.460 -0.068 0.000 1.016 79 Y HN 0.703 nan 8.280 nan 0.000 0.529 80 D N -0.185 120.092 120.400 -0.205 0.000 2.323 80 D HA -0.063 4.577 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 -0.406 40.350 40.800 -0.074 0.000 0.913 80 D HN 0.444 nan 8.370 nan 0.000 0.517 81 R N -1.395 119.012 120.500 -0.155 0.000 3.994 81 R HA -0.187 4.153 4.340 -0.000 0.000 0.403 81 R C -0.201 176.022 176.300 -0.129 0.000 1.126 81 R CA 1.298 57.331 56.100 -0.111 0.000 1.143 81 R CB -1.847 28.381 30.300 -0.120 0.000 1.695 81 R HN 0.305 nan 8.270 nan 0.000 0.555 82 K N 0.280 120.612 120.400 -0.114 0.000 2.328 82 K HA 0.673 4.993 4.320 -0.000 0.000 0.246 82 K C -0.808 175.735 176.600 -0.094 0.000 0.955 82 K CA -0.856 55.355 56.287 -0.128 0.000 0.817 82 K CB 2.982 35.421 32.500 -0.101 0.000 1.208 82 K HN -0.175 nan 8.250 nan 0.000 0.432 83 V N 3.598 123.423 119.914 -0.148 0.000 2.540 83 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 83 V C -0.798 175.164 176.094 -0.220 0.000 1.035 83 V CA -0.727 61.487 62.300 -0.144 0.000 0.873 83 V CB 1.558 33.264 31.823 -0.196 0.000 0.992 83 V HN 0.578 nan 8.190 nan 0.000 0.428 84 I N 5.916 126.339 120.570 -0.244 0.000 2.474 84 I HA 0.535 4.705 4.170 -0.000 0.000 0.294 84 I C -0.689 175.015 176.117 -0.689 0.000 1.005 84 I CA -0.537 60.397 61.300 -0.610 0.000 1.113 84 I CB 2.057 39.443 38.000 -1.025 0.000 1.289 84 I HN 0.376 nan 8.210 nan 0.000 0.436 85 I N 4.703 124.861 120.570 -0.687 0.000 2.382 85 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 85 I C -1.358 174.552 176.117 -0.345 0.000 1.002 85 I CA -0.458 60.600 61.300 -0.403 0.000 1.135 85 I CB 0.954 38.781 38.000 -0.288 0.000 1.288 85 I HN 0.464 nan 8.210 nan 0.000 0.448 86 W N 6.099 127.440 121.300 0.070 0.000 2.314 86 W HA 0.626 5.286 4.660 0.000 0.000 0.310 86 W C 0.485 177.138 176.519 0.224 0.000 1.075 86 W CA -0.615 56.827 57.345 0.162 0.000 1.253 86 W CB 0.563 30.145 29.460 0.203 0.000 1.238 86 W HN 0.440 nan 8.180 nan 0.000 0.440 87 R N 1.730 122.410 120.500 0.300 0.000 2.519 87 R HA 0.527 4.867 4.340 -0.000 0.000 0.244 87 R C -0.686 175.458 176.300 -0.261 0.000 1.241 87 R CA -0.409 55.723 56.100 0.054 0.000 1.120 87 R CB 0.816 31.143 30.300 0.045 0.000 1.333 87 R HN 0.594 nan 8.270 nan 0.000 0.587 88 E N -0.182 119.762 120.200 -0.427 0.000 2.347 88 E HA 0.165 4.515 4.350 -0.000 0.000 0.285 88 E C -1.717 174.669 176.600 -0.357 0.000 0.925 88 E CA -0.275 55.689 56.400 -0.726 0.000 0.779 88 E CB 1.494 30.423 29.700 -1.285 0.000 1.233 88 E HN 0.605 nan 8.360 nan 0.000 0.414 89 E N 3.629 123.666 120.200 -0.271 0.000 3.626 89 E HA 0.206 4.556 4.350 -0.000 0.000 0.245 89 E C -1.122 175.409 176.600 -0.115 0.000 1.236 89 E CA -0.455 55.859 56.400 -0.143 0.000 1.072 89 E CB 0.593 30.247 29.700 -0.076 0.000 1.309 89 E HN 0.510 nan 8.360 nan 0.000 0.400 90 N N 0.967 119.588 118.700 -0.131 0.000 2.606 90 N HA -0.165 4.575 4.740 -0.000 0.000 0.274 90 N C 0.620 176.089 175.510 -0.069 0.000 1.242 90 N CA 1.208 54.210 53.050 -0.081 0.000 0.648 90 N CB -0.938 37.521 38.487 -0.046 0.000 0.904 90 N HN 0.800 nan 8.380 nan 0.000 0.550 91 G N 0.650 109.402 108.800 -0.079 0.000 2.270 91 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 91 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 91 G C 0.327 175.222 174.900 -0.008 0.000 0.982 91 G CA 1.101 46.199 45.100 -0.002 0.000 0.628 91 G HN 0.761 nan 8.290 nan 0.000 0.544 92 T N 0.924 115.422 114.554 -0.093 0.000 2.848 92 T HA 0.364 4.714 4.350 -0.000 0.000 0.283 92 T C -0.296 174.333 174.700 -0.119 0.000 0.919 92 T CA -0.003 62.066 62.100 -0.052 0.000 1.071 92 T CB 0.061 68.900 68.868 -0.048 0.000 0.912 92 T HN 0.317 nan 8.240 nan 0.000 0.570 93 W N 3.384 124.704 121.300 0.034 0.000 2.288 93 W HA 0.381 5.041 4.660 -0.000 0.000 0.325 93 W C 0.732 177.301 176.519 0.083 0.000 1.019 93 W CA -0.659 56.711 57.345 0.043 0.000 1.403 93 W CB 0.557 30.004 29.460 -0.021 0.000 1.226 93 W HN 0.634 nan 8.180 nan 0.000 0.391 94 E N 1.170 121.558 120.200 0.313 0.000 2.449 94 E HA 0.382 4.732 4.350 -0.000 0.000 0.254 94 E C -1.023 175.800 176.600 0.372 0.000 0.907 94 E CA -1.451 55.127 56.400 0.297 0.000 0.840 94 E CB 1.746 31.543 29.700 0.161 0.000 1.459 94 E HN 0.008 nan 8.360 nan 0.000 0.407 95 K N 1.103 121.648 120.400 0.241 0.000 2.293 95 K HA 0.182 4.502 4.320 -0.000 0.000 0.267 95 K C 0.071 176.701 176.600 0.051 0.000 1.010 95 K CA -0.087 56.244 56.287 0.074 0.000 0.875 95 K CB 0.657 33.111 32.500 -0.075 0.000 1.106 95 K HN 0.494 nan 8.250 nan 0.000 0.450 96 S N 2.250 117.992 115.700 0.070 0.000 2.556 96 S HA 0.071 4.541 4.470 -0.000 0.000 0.216 96 S C -0.047 174.685 174.600 0.219 0.000 0.970 96 S CA -0.053 58.235 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 0.813 nan 8.310 nan 0.000 0.504 97 H N -0.167 118.853 119.070 -0.084 0.000 2.938 97 H HA 0.510 5.066 4.556 -0.000 0.000 0.273 97 H C -1.884 173.255 175.328 -0.314 0.000 1.380 97 H CA -0.554 55.390 56.048 -0.174 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 1.946 121.494 120.200 -1.087 0.000 2.366 98 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 98 E C -1.878 174.305 176.600 -0.695 0.000 0.923 98 E CA -0.767 55.200 56.400 -0.721 0.000 0.761 98 E CB 1.877 31.287 29.700 -0.485 0.000 1.231 98 E HN 0.638 nan 8.360 nan 0.000 0.443 99 H N 2.158 120.948 119.070 -0.467 0.000 3.018 99 H HA 0.537 5.093 4.556 -0.000 0.000 0.334 99 H C -1.761 173.435 175.328 -0.220 0.000 0.983 99 H CA -0.169 55.709 56.048 -0.284 0.000 1.363 99 H CB 1.634 31.280 29.762 -0.193 0.000 1.668 99 H HN 0.514 nan 8.280 nan 0.000 0.513 100 A N 3.764 126.259 122.820 -0.542 0.000 3.154 100 A HA 0.302 4.622 4.320 -0.000 0.000 0.310 100 A C 1.289 178.604 177.584 -0.448 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 -0.736 107.596 108.800 -0.780 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 0.385 175.386 174.900 0.167 0.000 1.173 101 G CA 0.070 44.993 45.100 -0.294 0.000 0.779 101 G HN 0.734 nan 8.290 nan 0.000 0.540 102 H N -0.367 118.596 119.070 -0.177 0.000 2.524 102 H HA 0.190 4.746 4.556 -0.000 0.000 0.353 102 H C -0.111 175.166 175.328 -0.086 0.000 1.136 102 H CA -0.998 54.993 56.048 -0.094 0.000 1.193 102 H CB 2.412 32.131 29.762 -0.071 0.000 1.558 102 H HN 0.007 nan 8.280 nan 0.000 0.515 103 D N 0.937 121.366 120.400 0.048 0.000 2.347 103 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 103 D C 0.247 176.551 176.300 0.006 0.000 0.976 103 D CA 0.802 54.805 54.000 0.006 0.000 0.884 103 D CB 0.597 41.393 40.800 -0.007 0.000 0.915 103 D HN 0.237 nan 8.370 nan 0.000 0.526 104 S N -0.960 114.763 115.700 0.038 0.000 2.971 104 S HA 0.283 4.753 4.470 -0.000 0.000 0.320 104 S C -0.230 174.417 174.600 0.078 0.000 1.111 104 S CA -0.667 57.563 58.200 0.051 0.000 0.870 104 S CB 1.903 65.153 63.200 0.084 0.000 1.331 104 S HN 0.051 nan 8.310 nan 0.000 0.635 105 S N 0.352 116.171 115.700 0.198 0.000 2.569 105 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 105 S C -0.688 174.037 174.600 0.209 0.000 1.353 105 S CA -0.235 58.169 58.200 0.339 0.000 1.023 105 S CB -0.008 63.596 63.200 0.674 0.000 0.876 105 S HN 0.414 nan 8.310 nan 0.000 0.540 106 V N 5.673 125.721 119.914 0.223 0.000 2.305 106 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 106 V C 0.749 176.957 176.094 0.190 0.000 1.020 106 V CA -0.829 61.539 62.300 0.113 0.000 0.811 106 V CB 0.964 32.782 31.823 -0.009 0.000 1.031 106 V HN 0.890 nan 8.190 nan 0.000 0.439 107 N N 1.802 120.527 118.700 0.042 0.000 2.309 107 N HA -0.042 4.698 4.740 -0.000 0.000 0.182 107 N C 0.765 176.278 175.510 0.006 0.000 1.018 107 N CA 0.819 53.818 53.050 -0.086 0.000 0.876 107 N CB 0.437 38.777 38.487 -0.245 0.000 0.972 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.911 114.787 115.700 -0.004 0.000 2.596 108 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 108 S C -1.458 173.114 174.600 -0.046 0.000 1.155 108 S CA -0.648 57.557 58.200 0.009 0.000 0.827 108 S CB 1.511 64.705 63.200 -0.011 0.000 1.130 108 S HN -0.203 nan 8.310 nan 0.000 0.467 109 V N 1.091 120.982 119.914 -0.039 0.000 3.114 109 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 109 V C -0.803 175.235 176.094 -0.093 0.000 1.168 109 V CA -0.573 61.647 62.300 -0.133 0.000 1.015 109 V CB 1.809 33.520 31.823 -0.186 0.000 1.050 109 V HN 1.095 nan 8.190 nan 0.000 0.433 110 C N 2.244 121.434 119.300 -0.184 0.000 3.241 110 C HA 0.640 5.100 4.460 -0.000 0.000 0.348 110 C C -2.037 172.803 174.990 -0.251 0.000 1.180 110 C CA -0.859 58.133 59.018 -0.043 0.000 1.273 110 C CB 1.132 29.000 27.740 0.214 0.000 1.620 110 C HN 0.918 nan 8.230 nan 0.000 0.510 111 W N 3.373 124.607 121.300 -0.110 0.000 2.438 111 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 111 W C 0.453 176.479 176.519 -0.822 0.000 1.119 111 W CA -0.134 56.998 57.345 -0.355 0.000 1.221 111 W CB 1.141 30.466 29.460 -0.225 0.000 1.253 111 W HN 1.004 nan 8.180 nan 0.000 0.555 112 A N 4.036 126.202 122.820 -1.089 0.000 2.351 112 A HA 0.504 4.824 4.320 -0.000 0.000 0.257 112 A C -2.282 174.835 177.584 -0.778 0.000 1.087 112 A CA -1.349 49.643 52.037 -1.742 0.000 0.798 112 A CB -0.406 17.388 19.000 -2.010 0.000 1.033 112 A HN 0.430 nan 8.150 nan 0.000 0.488 113 P HA -0.088 nan 4.420 nan 0.000 0.263 113 P C 0.676 177.623 177.300 -0.589 0.000 1.175 113 P CA 0.529 63.280 63.100 -0.582 0.000 0.761 113 P CB 0.211 31.435 31.700 -0.793 0.000 0.794 114 H N 2.189 121.004 119.070 -0.425 0.000 2.554 114 H HA -0.173 4.383 4.556 -0.000 0.000 0.290 114 H C 0.453 175.635 175.328 -0.245 0.000 1.058 114 H CA 1.329 57.170 56.048 -0.345 0.000 1.224 114 H CB -0.524 28.887 29.762 -0.585 0.000 1.359 114 H HN 0.410 nan 8.280 nan 0.000 0.589 115 D N 1.061 121.045 120.400 -0.692 0.000 2.162 115 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 115 D C 1.394 177.665 176.300 -0.050 0.000 0.967 115 D CA 0.600 54.342 54.000 -0.429 0.000 0.840 115 D CB -0.424 39.984 40.800 -0.653 0.000 0.972 115 D HN 0.615 nan 8.370 nan 0.000 0.482 116 Y N 1.110 121.294 120.300 -0.192 0.000 2.542 116 Y HA 0.169 4.719 4.550 -0.000 0.000 0.326 116 Y C 1.860 177.796 175.900 0.060 0.000 1.218 116 Y CA -0.387 57.707 58.100 -0.009 0.000 1.277 116 Y CB -0.180 38.291 38.460 0.019 0.000 1.064 116 Y HN -0.016 nan 8.280 nan 0.000 0.499 117 G N 1.316 110.236 108.800 0.199 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 -1.172 173.867 174.900 0.231 0.000 1.179 117 G CA -0.313 44.943 45.100 0.260 0.000 0.944 117 G HN 0.153 nan 8.290 nan 0.000 0.580 118 L N 0.881 122.216 121.223 0.186 0.000 2.366 118 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 118 L C -0.510 176.480 176.870 0.200 0.000 1.010 118 L CA -0.506 54.309 54.840 -0.042 0.000 0.879 118 L CB 0.758 42.644 42.059 -0.290 0.000 1.228 118 L HN 0.541 nan 8.230 nan 0.000 0.439 119 I N 4.522 125.192 120.570 0.166 0.000 2.465 119 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 119 I C -1.094 175.010 176.117 -0.022 0.000 1.014 119 I CA -0.800 60.591 61.300 0.153 0.000 1.093 119 I CB 2.145 40.228 38.000 0.138 0.000 1.267 119 I HN 0.382 nan 8.210 nan 0.000 0.431 120 L N 6.005 127.146 121.223 -0.136 0.000 2.307 120 L HA 0.798 5.138 4.340 -0.000 0.000 0.284 120 L C -0.317 176.379 176.870 -0.291 0.000 1.023 120 L CA -0.214 54.295 54.840 -0.551 0.000 0.810 120 L CB 1.544 43.053 42.059 -0.915 0.000 1.231 120 L HN 0.690 nan 8.230 nan 0.000 0.423 121 A N 4.509 127.189 122.820 -0.233 0.000 2.285 121 A HA 0.668 4.988 4.320 -0.000 0.000 0.310 121 A C -0.964 176.432 177.584 -0.313 0.000 1.266 121 A CA -0.441 51.430 52.037 -0.276 0.000 0.832 121 A CB 0.330 19.155 19.000 -0.291 0.000 1.163 121 A HN 0.736 nan 8.150 nan 0.000 0.499 122 C N 1.924 121.046 119.300 -0.297 0.000 2.408 122 C HA 0.818 5.278 4.460 -0.000 0.000 0.321 122 C C 0.847 175.755 174.990 -0.137 0.000 1.245 122 C CA -0.716 58.166 59.018 -0.226 0.000 1.523 122 C CB 1.049 28.636 27.740 -0.255 0.000 2.178 122 C HN 1.025 nan 8.230 nan 0.000 0.488 123 G N 2.134 110.868 108.800 -0.110 0.000 2.416 123 G HA2 0.614 4.574 3.960 -0.000 0.000 0.324 123 G HA3 0.614 4.574 3.960 -0.000 0.000 0.324 123 G C -0.245 174.662 174.900 0.011 0.000 1.194 123 G CA -0.087 44.983 45.100 -0.050 0.000 0.922 123 G HN 0.927 nan 8.290 nan 0.000 0.467 124 S N 0.387 116.157 115.700 0.116 0.000 2.745 124 S HA 0.487 4.957 4.470 -0.000 0.000 0.292 124 S C 1.294 175.900 174.600 0.009 0.000 1.133 124 S CA 0.052 58.327 58.200 0.124 0.000 0.998 124 S CB 1.741 65.136 63.200 0.326 0.000 1.087 124 S HN 0.685 nan 8.310 nan 0.000 0.551 125 S N -0.252 115.459 115.700 0.019 0.000 2.607 125 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 125 S C 0.800 175.388 174.600 -0.021 0.000 0.969 125 S CA 0.839 59.020 58.200 -0.032 0.000 0.927 125 S CB -0.996 62.224 63.200 0.033 0.000 0.772 125 S HN 0.810 nan 8.310 nan 0.000 0.533 126 D N -0.788 119.609 120.400 -0.004 0.000 2.354 126 D HA 0.286 4.926 4.640 -0.000 0.000 0.209 126 D C 1.348 177.630 176.300 -0.029 0.000 1.015 126 D CA 0.767 54.760 54.000 -0.012 0.000 0.867 126 D CB -0.342 40.450 40.800 -0.014 0.000 0.933 126 D HN 0.379 nan 8.370 nan 0.000 0.520 127 G N -0.934 107.843 108.800 -0.038 0.000 2.168 127 G HA2 0.038 3.998 3.960 -0.000 0.000 0.197 127 G HA3 0.038 3.998 3.960 -0.000 0.000 0.197 127 G C 0.340 175.227 174.900 -0.022 0.000 0.997 127 G CA -0.070 45.025 45.100 -0.009 0.000 0.658 127 G HN 0.759 nan 8.290 nan 0.000 0.513 128 A N -0.617 122.144 122.820 -0.099 0.000 2.352 128 A HA 0.987 5.307 4.320 -0.000 0.000 0.299 128 A C -0.236 177.244 177.584 -0.173 0.000 1.160 128 A CA -0.585 51.339 52.037 -0.188 0.000 0.933 128 A CB 1.085 19.857 19.000 -0.379 0.000 1.387 128 A HN 0.911 nan 8.150 nan 0.000 0.487 129 I N 0.129 120.576 120.570 -0.206 0.000 2.680 129 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 129 I C -0.281 175.808 176.117 -0.047 0.000 1.244 129 I CA -0.291 60.942 61.300 -0.111 0.000 1.042 129 I CB 2.576 40.388 38.000 -0.315 0.000 1.277 129 I HN 0.746 nan 8.210 nan 0.000 0.423 130 S N 6.064 121.831 115.700 0.112 0.000 2.607 130 S HA 0.875 5.345 4.470 -0.000 0.000 0.303 130 S C -0.871 173.633 174.600 -0.160 0.000 1.086 130 S CA -0.791 57.462 58.200 0.090 0.000 0.995 130 S CB 2.247 65.669 63.200 0.370 0.000 1.084 130 S HN 0.533 nan 8.310 nan 0.000 0.507 131 L N 1.862 122.988 121.223 -0.161 0.000 2.492 131 L HA 0.372 4.712 4.340 -0.000 0.000 0.258 131 L C -0.994 175.846 176.870 -0.049 0.000 1.028 131 L CA -0.376 54.338 54.840 -0.210 0.000 0.900 131 L CB 1.122 42.910 42.059 -0.453 0.000 1.191 131 L HN 0.599 nan 8.230 nan 0.000 0.459 132 L N 2.583 123.772 121.223 -0.057 0.000 2.456 132 L HA 0.264 4.604 4.340 -0.000 0.000 0.277 132 L C 0.359 177.433 176.870 0.340 0.000 1.124 132 L CA 0.245 55.154 54.840 0.115 0.000 0.880 132 L CB 0.237 42.301 42.059 0.009 0.000 1.192 132 L HN 0.492 nan 8.230 nan 0.000 0.463 133 T N 1.560 116.309 114.554 0.326 0.000 2.944 133 T HA 0.384 4.734 4.350 -0.000 0.000 0.284 133 T C -0.883 173.870 174.700 0.089 0.000 1.010 133 T CA -0.358 61.893 62.100 0.252 0.000 1.025 133 T CB 1.693 70.683 68.868 0.202 0.000 1.079 133 T HN 0.268 nan 8.240 nan 0.000 0.516 134 Y N 0.964 121.073 120.300 -0.318 0.000 2.352 134 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 134 Y C -0.457 175.176 175.900 -0.446 0.000 0.992 134 Y CA -0.912 56.687 58.100 -0.833 0.000 1.100 134 Y CB 1.458 39.376 38.460 -0.904 0.000 1.192 134 Y HN 0.561 nan 8.280 nan 0.000 0.458 135 T N 5.758 119.781 114.554 -0.886 0.000 2.991 135 T HA 0.448 4.798 4.350 -0.000 0.000 0.347 135 T C 0.797 175.069 174.700 -0.713 0.000 1.122 135 T CA -0.005 61.726 62.100 -0.614 0.000 1.062 135 T CB 0.592 69.259 68.868 -0.336 0.000 1.043 135 T HN 1.099 nan 8.240 nan 0.000 0.491 136 G N 4.033 112.433 108.800 -0.666 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 0.268 174.893 174.900 -0.457 0.000 1.491 136 G CA 0.784 45.608 45.100 -0.461 0.000 1.324 136 G HN 0.607 nan 8.290 nan 0.000 0.829 137 E N 0.217 120.192 120.200 -0.375 0.000 2.518 137 E HA 0.498 4.848 4.350 -0.000 0.000 0.241 137 E C 0.904 177.440 176.600 -0.107 0.000 0.899 137 E CA -0.207 56.093 56.400 -0.166 0.000 0.888 137 E CB 0.032 29.689 29.700 -0.072 0.000 1.426 137 E HN 0.735 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 -0.073 3.887 3.960 -0.000 0.000 0.271 138 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.271 138 G C -0.198 174.796 174.900 0.156 0.000 0.681 138 G CA 0.637 45.865 45.100 0.213 0.000 2.072 138 G HN 0.105 nan 8.290 nan 0.000 0.569 139 Q N -0.400 119.391 119.800 -0.015 0.000 2.289 139 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 139 Q C -1.759 174.084 176.000 -0.261 0.000 1.038 139 Q CA -0.785 54.983 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 0.409 nan 8.270 nan 0.000 0.427 140 W N 1.456 122.628 121.300 -0.213 0.000 2.830 140 W HA 0.351 5.011 4.660 -0.000 0.000 0.335 140 W C -0.265 176.203 176.519 -0.086 0.000 1.043 140 W CA -0.417 56.819 57.345 -0.182 0.000 1.239 140 W CB 1.531 30.743 29.460 -0.412 0.000 1.378 140 W HN 0.483 nan 8.180 nan 0.000 0.456 141 E N 1.119 121.403 120.200 0.139 0.000 2.318 141 E HA 0.520 4.870 4.350 -0.000 0.000 0.265 141 E C -0.702 175.963 176.600 0.108 0.000 1.069 141 E CA -0.728 55.740 56.400 0.113 0.000 0.893 141 E CB 1.675 31.428 29.700 0.089 0.000 1.076 141 E HN 0.148 nan 8.360 nan 0.000 0.414 142 V N 2.609 122.578 119.914 0.091 0.000 2.383 142 V HA 0.129 4.249 4.120 -0.000 0.000 0.261 142 V C -0.612 175.548 176.094 0.110 0.000 0.987 142 V CA -0.756 61.575 62.300 0.051 0.000 0.853 142 V CB 0.304 32.126 31.823 -0.001 0.000 1.095 142 V HN 0.552 nan 8.190 nan 0.000 0.461 143 K N 3.222 123.714 120.400 0.152 0.000 2.294 143 K HA 0.220 4.540 4.320 -0.000 0.000 0.288 143 K C 0.133 176.823 176.600 0.150 0.000 1.072 143 K CA 0.085 56.496 56.287 0.208 0.000 0.960 143 K CB 0.729 33.453 32.500 0.375 0.000 1.043 143 K HN 0.494 nan 8.250 nan 0.000 0.455 144 K N 3.605 124.077 120.400 0.120 0.000 2.110 144 K HA 0.294 4.614 4.320 -0.000 0.000 0.263 144 K C -0.517 176.112 176.600 0.049 0.000 0.975 144 K CA -0.594 55.731 56.287 0.063 0.000 0.895 144 K CB 0.809 33.351 32.500 0.069 0.000 1.060 144 K HN 0.444 nan 8.250 nan 0.000 0.448 145 I N 4.454 125.010 120.570 -0.025 0.000 2.316 145 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 145 I C -0.026 176.069 176.117 -0.038 0.000 1.107 145 I CA -0.603 60.689 61.300 -0.013 0.000 1.219 145 I CB 0.449 38.349 38.000 -0.167 0.000 1.455 145 I HN 0.530 nan 8.210 nan 0.000 0.498 146 N N 4.429 123.127 118.700 -0.003 0.000 2.454 146 N HA -0.010 4.730 4.740 -0.000 0.000 0.254 146 N C 0.134 175.653 175.510 0.015 0.000 1.228 146 N CA 0.407 53.444 53.050 -0.021 0.000 0.900 146 N CB 0.398 38.880 38.487 -0.008 0.000 1.089 146 N HN 0.435 nan 8.380 nan 0.000 0.449 147 N N 0.291 118.990 118.700 -0.002 0.000 2.669 147 N HA -0.211 4.529 4.740 -0.000 0.000 0.266 147 N C 0.230 175.780 175.510 0.066 0.000 1.024 147 N CA 0.778 53.843 53.050 0.024 0.000 0.766 147 N CB -0.738 37.763 38.487 0.022 0.000 0.898 147 N HN 0.649 nan 8.380 nan 0.000 0.548 148 A N -0.138 122.731 122.820 0.081 0.000 2.044 148 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 148 A C 0.594 178.155 177.584 -0.037 0.000 1.169 148 A CA 0.944 53.093 52.037 0.187 0.000 0.724 148 A CB 0.294 19.340 19.000 0.076 0.000 0.840 148 A HN 0.545 nan 8.150 nan 0.000 0.463 149 H N -2.487 116.630 119.070 0.079 0.000 2.865 149 H HA 0.287 4.843 4.556 -0.000 0.000 0.372 149 H C 0.535 175.855 175.328 -0.013 0.000 1.173 149 H CA 0.108 56.170 56.048 0.023 0.000 1.147 149 H CB 1.710 31.453 29.762 -0.032 0.000 1.805 149 H HN 0.116 nan 8.280 nan 0.000 0.553 150 T N 1.638 116.257 114.554 0.109 0.000 2.668 150 T HA -0.012 4.338 4.350 -0.000 0.000 0.258 150 T C 2.022 176.738 174.700 0.026 0.000 1.051 150 T CA 1.222 63.353 62.100 0.051 0.000 1.155 150 T CB 0.021 68.918 68.868 0.048 0.000 0.864 150 T HN 0.449 nan 8.240 nan 0.000 0.413 151 I N 0.215 120.779 120.570 -0.010 0.000 3.228 151 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 151 I C 1.298 177.344 176.117 -0.118 0.000 1.221 151 I CA 0.045 61.322 61.300 -0.037 0.000 1.458 151 I CB 0.106 38.101 38.000 -0.010 0.000 1.105 151 I HN 0.387 nan 8.210 nan 0.000 0.445 152 G N -0.323 108.371 108.800 -0.177 0.000 2.320 152 G HA2 0.239 4.199 3.960 -0.000 0.000 0.297 152 G HA3 0.239 4.199 3.960 -0.000 0.000 0.297 152 G C -2.045 172.662 174.900 -0.321 0.000 1.344 152 G CA -0.559 44.409 45.100 -0.221 0.000 0.851 152 G HN -0.027 nan 8.290 nan 0.000 0.567 153 C N 0.406 119.526 119.300 -0.300 0.000 2.507 153 C HA 0.835 5.295 4.460 -0.000 0.000 0.319 153 C C 0.750 175.527 174.990 -0.356 0.000 1.208 153 C CA -0.519 58.267 59.018 -0.387 0.000 1.619 153 C CB 0.963 28.594 27.740 -0.183 0.000 2.230 153 C HN 0.730 nan 8.230 nan 0.000 0.492 154 N N 2.308 120.776 118.700 -0.386 0.000 2.612 154 N HA 0.253 4.993 4.740 -0.000 0.000 0.224 154 N C 0.015 175.394 175.510 -0.219 0.000 1.051 154 N CA 0.483 53.347 53.050 -0.310 0.000 0.889 154 N CB 0.240 38.523 38.487 -0.339 0.000 1.449 154 N HN 0.805 nan 8.380 nan 0.000 0.442 155 A N 0.987 123.682 122.820 -0.209 0.000 2.350 155 A HA 0.736 5.056 4.320 -0.000 0.000 0.324 155 A C -0.817 176.722 177.584 -0.074 0.000 1.118 155 A CA -0.421 51.542 52.037 -0.124 0.000 0.783 155 A CB 1.591 20.520 19.000 -0.119 0.000 1.236 155 A HN -0.090 nan 8.150 nan 0.000 0.457 156 V N 1.135 121.031 119.914 -0.030 0.000 2.623 156 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 156 V C -0.215 175.923 176.094 0.074 0.000 1.054 156 V CA -0.358 61.928 62.300 -0.024 0.000 0.882 156 V CB 1.827 33.564 31.823 -0.144 0.000 1.002 156 V HN 0.981 nan 8.190 nan 0.000 0.424 157 S N 3.673 119.467 115.700 0.157 0.000 2.547 157 S HA 0.678 5.148 4.470 -0.000 0.000 0.281 157 S C -1.740 173.062 174.600 0.336 0.000 1.118 157 S CA -0.481 57.902 58.200 0.304 0.000 0.947 157 S CB 0.973 64.396 63.200 0.371 0.000 1.053 157 S HN 0.534 nan 8.310 nan 0.000 0.482 158 W N 3.321 124.751 121.300 0.216 0.000 2.315 158 W HA 0.636 5.296 4.660 -0.000 0.000 0.316 158 W C 0.637 177.101 176.519 -0.091 0.000 1.211 158 W CA -0.301 57.138 57.345 0.157 0.000 1.201 158 W CB 0.909 30.422 29.460 0.088 0.000 1.184 158 W HN 0.840 nan 8.180 nan 0.000 0.544 159 A N 6.750 129.423 122.820 -0.245 0.000 2.445 159 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 159 A C -1.843 175.477 177.584 -0.440 0.000 1.075 159 A CA -1.172 50.150 52.037 -1.192 0.000 0.777 159 A CB -0.613 17.744 19.000 -1.072 0.000 1.013 159 A HN 0.462 nan 8.150 nan 0.000 0.493 160 P HA 0.049 nan 4.420 nan 0.000 0.267 160 P C -0.233 177.014 177.300 -0.090 0.000 1.195 160 P CA 0.418 63.418 63.100 -0.167 0.000 0.773 160 P CB 0.442 32.080 31.700 -0.102 0.000 0.837 161 A N 3.437 126.186 122.820 -0.118 0.000 2.666 161 A HA 0.310 4.630 4.320 -0.000 0.000 0.301 161 A C 0.221 177.798 177.584 -0.012 0.000 1.470 161 A CA -0.333 51.604 52.037 -0.167 0.000 1.159 161 A CB -0.898 17.852 19.000 -0.416 0.000 1.116 161 A HN 0.356 nan 8.150 nan 0.000 0.548 162 V N 4.056 124.044 119.914 0.125 0.000 2.394 162 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 162 V C 0.439 176.735 176.094 0.337 0.000 1.031 162 V CA -0.510 61.897 62.300 0.178 0.000 0.881 162 V CB 1.445 33.354 31.823 0.143 0.000 0.982 162 V HN 0.541 nan 8.190 nan 0.000 0.451 163 V N 7.724 127.814 119.914 0.293 0.000 2.732 163 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 163 V C -0.996 175.164 176.094 0.110 0.000 1.060 163 V CA -0.824 61.639 62.300 0.273 0.000 1.038 163 V CB 1.116 33.061 31.823 0.203 0.000 1.003 163 V HN 0.889 nan 8.190 nan 0.000 0.481 174 Q N 0.159 119.951 119.800 -0.014 0.000 2.451 174 Q HA 0.675 5.015 4.340 -0.000 0.000 0.281 174 Q C -0.688 175.307 176.000 -0.009 0.000 1.099 174 Q CA -1.020 54.776 55.803 -0.011 0.000 0.806 174 Q CB 2.667 31.405 28.738 0.001 0.000 1.419 174 Q HN 0.635 nan 8.270 nan 0.000 0.427 175 K N 0.843 121.239 120.400 -0.006 0.000 3.255 175 K HA -0.066 4.254 4.320 -0.000 0.000 0.267 175 K C -2.420 174.140 176.600 -0.066 0.000 1.195 175 K CA -0.184 56.113 56.287 0.016 0.000 0.805 175 K CB -1.291 31.237 32.500 0.046 0.000 1.325 175 K HN 0.618 nan 8.250 nan 0.000 0.489 176 P HA -0.136 nan 4.420 nan 0.000 0.271 176 P C -0.350 176.622 177.300 -0.547 0.000 1.197 176 P CA 0.303 63.205 63.100 -0.329 0.000 0.777 176 P CB 0.446 31.941 31.700 -0.343 0.000 0.827 177 N N 0.958 119.432 118.700 -0.377 0.000 2.488 177 N HA 0.149 4.889 4.740 -0.000 0.000 0.274 177 N C -0.459 174.822 175.510 -0.381 0.000 1.111 177 N CA 0.113 52.990 53.050 -0.289 0.000 0.974 177 N CB 0.203 38.602 38.487 -0.146 0.000 1.089 177 N HN 0.355 nan 8.380 nan 0.000 0.465 178 Y N 0.829 121.099 120.300 -0.050 0.000 2.420 178 Y HA 0.401 4.951 4.550 -0.000 0.000 0.334 178 Y C 1.099 176.937 175.900 -0.103 0.000 1.094 178 Y CA -0.801 57.271 58.100 -0.046 0.000 1.126 178 Y CB 1.294 39.748 38.460 -0.010 0.000 1.217 178 Y HN 0.330 nan 8.280 nan 0.000 0.462 179 I N 3.286 123.935 120.570 0.132 0.000 2.397 179 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 179 I C -0.107 176.057 176.117 0.079 0.000 1.125 179 I CA 0.016 61.361 61.300 0.075 0.000 1.961 179 I CB -0.744 37.318 38.000 0.104 0.000 1.508 179 I HN 0.431 nan 8.210 nan 0.000 0.886 180 K N 5.360 125.731 120.400 -0.049 0.000 2.036 180 K HA 0.035 4.355 4.320 -0.000 0.000 0.246 180 K C 0.121 176.866 176.600 0.241 0.000 1.148 180 K CA 0.351 56.603 56.287 -0.059 0.000 1.200 180 K CB -0.151 32.247 32.500 -0.170 0.000 0.964 180 K HN 0.489 nan 8.250 nan 0.000 0.364 181 R N 1.931 122.595 120.500 0.274 0.000 2.758 181 R HA 0.573 4.913 4.340 -0.000 0.000 0.265 181 R C -0.491 175.930 176.300 0.202 0.000 1.016 181 R CA -0.939 55.289 56.100 0.213 0.000 1.040 181 R CB 1.026 31.448 30.300 0.204 0.000 1.152 181 R HN 0.388 nan 8.270 nan 0.000 0.503 182 F N -1.716 118.260 119.950 0.042 0.000 2.651 182 F HA 0.620 5.147 4.527 -0.000 0.000 0.327 182 F C -1.480 174.398 175.800 0.131 0.000 1.133 182 F CA -1.183 56.722 58.000 -0.158 0.000 1.076 182 F CB 0.423 38.821 39.000 -1.004 0.000 1.315 182 F HN 0.643 nan 8.300 nan 0.000 0.499 183 A N 2.321 125.454 122.820 0.522 0.000 2.274 183 A HA 0.944 5.264 4.320 -0.000 0.000 0.297 183 A C -0.049 177.749 177.584 0.357 0.000 1.191 183 A CA -0.150 52.093 52.037 0.344 0.000 0.889 183 A CB 0.562 19.624 19.000 0.102 0.000 1.294 183 A HN 2.233 nan 8.150 nan 0.000 0.506 184 S N -1.234 114.616 115.700 0.251 0.000 2.551 184 S HA 0.504 4.974 4.470 -0.000 0.000 0.325 184 S C -0.363 174.334 174.600 0.161 0.000 0.963 184 S CA -0.110 58.209 58.200 0.199 0.000 0.876 184 S CB 0.056 63.402 63.200 0.244 0.000 1.132 184 S HN 1.944 nan 8.310 nan 0.000 0.458 185 G N 1.220 109.976 108.800 -0.074 0.000 2.504 185 G HA2 0.824 4.784 3.960 -0.000 0.000 0.288 185 G HA3 0.824 4.784 3.960 -0.000 0.000 0.288 185 G C 0.333 174.896 174.900 -0.562 0.000 1.182 185 G CA -0.306 44.672 45.100 -0.202 0.000 0.894 185 G HN 1.369 nan 8.290 nan 0.000 0.521 186 G N -2.114 106.296 108.800 -0.649 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 0.435 174.990 174.900 -0.574 0.000 1.283 186 G CA 0.296 44.908 45.100 -0.813 0.000 0.805 186 G HN 0.739 nan 8.290 nan 0.000 0.548 187 C N 0.828 119.713 119.300 -0.692 0.000 2.594 187 C HA 0.149 4.609 4.460 -0.000 0.000 0.265 187 C C 1.909 176.730 174.990 -0.282 0.000 1.351 187 C CA 0.595 59.008 59.018 -1.008 0.000 1.744 187 C CB -0.820 26.108 27.740 -1.353 0.000 1.890 187 C HN 0.755 nan 8.230 nan 0.000 0.551 188 D N 0.448 120.782 120.400 -0.110 0.000 2.349 188 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 188 D C 0.314 176.664 176.300 0.083 0.000 1.029 188 D CA 0.459 54.487 54.000 0.046 0.000 0.879 188 D CB -0.610 40.243 40.800 0.089 0.000 0.906 188 D HN 0.700 nan 8.370 nan 0.000 0.528 189 N N -0.850 117.887 118.700 0.061 0.000 2.984 189 N HA -0.142 4.598 4.740 -0.000 0.000 0.227 189 N C -0.535 175.047 175.510 0.119 0.000 0.903 189 N CA 0.147 53.264 53.050 0.111 0.000 0.995 189 N CB -1.131 37.448 38.487 0.152 0.000 1.065 189 N HN 0.221 nan 8.380 nan 0.000 0.585 190 L N 1.639 122.920 121.223 0.097 0.000 2.322 190 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 190 L C 0.171 177.091 176.870 0.082 0.000 1.036 190 L CA -0.701 54.188 54.840 0.081 0.000 0.807 190 L CB 1.475 43.570 42.059 0.059 0.000 1.226 190 L HN 0.058 nan 8.230 nan 0.000 0.433 191 I N 2.944 123.473 120.570 -0.069 0.000 2.442 191 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 191 I C -0.246 175.761 176.117 -0.183 0.000 1.081 191 I CA -0.522 60.690 61.300 -0.146 0.000 1.197 191 I CB 0.261 38.004 38.000 -0.428 0.000 1.394 191 I HN 0.461 nan 8.210 nan 0.000 0.488 192 K N 5.912 126.310 120.400 -0.004 0.000 2.349 192 K HA 0.396 4.716 4.320 -0.000 0.000 0.288 192 K C -0.266 176.233 176.600 -0.168 0.000 1.058 192 K CA -0.483 55.694 56.287 -0.183 0.000 0.953 192 K CB 1.284 33.618 32.500 -0.277 0.000 0.997 192 K HN 0.436 nan 8.250 nan 0.000 0.477 193 L N 2.368 123.364 121.223 -0.377 0.000 2.468 193 L HA 0.354 4.694 4.340 -0.000 0.000 0.254 193 L C -0.236 176.316 176.870 -0.529 0.000 1.171 193 L CA -0.069 54.627 54.840 -0.239 0.000 0.809 193 L CB 0.141 42.068 42.059 -0.220 0.000 1.155 193 L HN 0.632 nan 8.230 nan 0.000 0.473 194 W N 0.327 121.379 121.300 -0.414 0.000 3.062 194 W HA 0.627 5.287 4.660 -0.000 0.000 0.336 194 W C -0.474 175.903 176.519 -0.238 0.000 1.224 194 W CA -0.614 56.450 57.345 -0.468 0.000 1.159 194 W CB 1.273 30.112 29.460 -1.035 0.000 1.454 194 W HN 0.227 nan 8.180 nan 0.000 0.569 195 K N 1.147 121.648 120.400 0.167 0.000 2.543 195 K HA 0.248 4.568 4.320 -0.000 0.000 0.255 195 K C -1.342 175.194 176.600 -0.106 0.000 0.934 195 K CA -0.637 55.698 56.287 0.080 0.000 0.810 195 K CB 2.214 34.719 32.500 0.008 0.000 1.315 195 K HN 0.588 nan 8.250 nan 0.000 0.433 196 E N 2.992 122.959 120.200 -0.388 0.000 2.129 196 E HA 0.017 4.367 4.350 -0.000 0.000 0.283 196 E C -0.924 175.425 176.600 -0.418 0.000 1.080 196 E CA -0.313 55.567 56.400 -0.867 0.000 0.867 196 E CB 0.855 29.966 29.700 -0.982 0.000 1.056 196 E HN 0.398 nan 8.360 nan 0.000 0.404 197 E N 3.241 123.247 120.200 -0.323 0.000 2.376 197 E HA -0.104 4.246 4.350 -0.000 0.000 0.266 197 E C 0.479 176.969 176.600 -0.185 0.000 1.009 197 E CA 0.397 56.691 56.400 -0.178 0.000 0.902 197 E CB 0.796 30.429 29.700 -0.112 0.000 0.972 197 E HN 0.583 nan 8.360 nan 0.000 0.439 198 E N 2.633 122.754 120.200 -0.132 0.000 2.492 198 E HA -0.236 4.114 4.350 -0.000 0.000 0.204 198 E C 0.218 176.760 176.600 -0.095 0.000 1.073 198 E CA 1.268 57.600 56.400 -0.113 0.000 0.887 198 E CB 0.227 29.878 29.700 -0.081 0.000 0.813 198 E HN 0.576 nan 8.360 nan 0.000 0.562 199 D N -2.329 118.014 120.400 -0.095 0.000 2.369 199 D HA 0.041 4.681 4.640 -0.000 0.000 0.231 199 D C 1.459 177.718 176.300 -0.068 0.000 0.967 199 D CA 1.146 55.106 54.000 -0.065 0.000 0.905 199 D CB -0.139 40.634 40.800 -0.045 0.000 1.044 199 D HN 0.173 nan 8.370 nan 0.000 0.487 200 G N -0.674 108.066 108.800 -0.100 0.000 3.953 200 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.175 200 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.175 200 G C -0.060 174.777 174.900 -0.104 0.000 0.875 200 G CA 0.117 45.168 45.100 -0.082 0.000 0.908 200 G HN 0.466 nan 8.290 nan 0.000 0.367 201 Q N 0.086 119.846 119.800 -0.067 0.000 2.241 201 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 201 Q C -1.035 174.945 176.000 -0.033 0.000 1.014 201 Q CA -1.083 54.747 55.803 0.044 0.000 0.885 201 Q CB 1.755 30.583 28.738 0.151 0.000 1.311 201 Q HN 0.266 nan 8.270 nan 0.000 0.461 202 W N 1.456 122.836 121.300 0.133 0.000 2.351 202 W HA 0.412 5.072 4.660 -0.000 0.000 0.311 202 W C -0.320 176.320 176.519 0.202 0.000 1.168 202 W CA -0.358 57.092 57.345 0.175 0.000 1.200 202 W CB 1.656 31.261 29.460 0.242 0.000 1.221 202 W HN 0.550 nan 8.180 nan 0.000 0.519 203 K N 1.902 122.469 120.400 0.278 0.000 2.426 203 K HA 0.111 4.431 4.320 -0.000 0.000 0.254 203 K C -0.223 176.329 176.600 -0.081 0.000 0.936 203 K CA -0.669 55.688 56.287 0.118 0.000 0.801 203 K CB 2.044 34.554 32.500 0.016 0.000 1.139 203 K HN 0.431 nan 8.250 nan 0.000 0.424 204 E N 3.456 123.378 120.200 -0.464 0.000 2.341 204 E HA -0.113 4.237 4.350 -0.000 0.000 0.256 204 E C 0.205 176.465 176.600 -0.566 0.000 1.125 204 E CA 0.257 56.017 56.400 -1.065 0.000 0.939 204 E CB 0.771 29.489 29.700 -1.638 0.000 0.991 204 E HN 0.633 nan 8.360 nan 0.000 0.458 205 E N 3.148 123.094 120.200 -0.424 0.000 2.153 205 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 205 E C 0.345 176.824 176.600 -0.202 0.000 0.988 205 E CA 1.138 57.408 56.400 -0.216 0.000 0.811 205 E CB 0.292 29.934 29.700 -0.097 0.000 0.746 205 E HN 0.717 nan 8.360 nan 0.000 0.466 206 Q N -1.054 118.563 119.800 -0.306 0.000 2.776 206 Q HA 0.242 4.582 4.340 -0.000 0.000 0.289 206 Q C -1.914 173.905 176.000 -0.301 0.000 0.912 206 Q CA -0.844 54.825 55.803 -0.223 0.000 0.789 206 Q CB 1.254 29.945 28.738 -0.078 0.000 1.498 206 Q HN -0.149 nan 8.270 nan 0.000 0.408 207 K N 1.525 121.799 120.400 -0.210 0.000 2.203 207 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 207 K C -1.129 175.381 176.600 -0.150 0.000 0.944 207 K CA -0.728 55.441 56.287 -0.198 0.000 0.829 207 K CB 1.485 33.899 32.500 -0.143 0.000 1.125 207 K HN 0.499 nan 8.250 nan 0.000 0.430 208 L N 2.221 123.325 121.223 -0.197 0.000 2.377 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 208 L C -0.427 176.432 176.870 -0.020 0.000 0.991 208 L CA -0.471 54.247 54.840 -0.203 0.000 0.851 208 L CB 1.619 43.154 42.059 -0.875 0.000 1.218 208 L HN 0.637 nan 8.230 nan 0.000 0.420 209 E N 2.494 122.798 120.200 0.174 0.000 2.191 209 E HA 0.725 5.075 4.350 -0.000 0.000 0.274 209 E C 0.032 176.759 176.600 0.210 0.000 0.948 209 E CA 0.203 56.709 56.400 0.176 0.000 0.802 209 E CB 2.022 31.774 29.700 0.087 0.000 1.137 209 E HN 0.709 nan 8.360 nan 0.000 0.397 210 A N 3.768 126.667 122.820 0.132 0.000 2.399 210 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 210 A C -0.492 177.114 177.584 0.036 0.000 2.833 210 A CA -0.441 51.532 52.037 -0.106 0.000 1.515 210 A CB -0.309 18.357 19.000 -0.557 0.000 0.489 210 A HN 0.684 nan 8.150 nan 0.000 0.514 211 H N 1.994 121.241 119.070 0.295 0.000 2.767 211 H HA 0.342 4.898 4.556 -0.000 0.000 0.316 211 H C 1.337 176.769 175.328 0.174 0.000 1.059 211 H CA 0.843 57.079 56.048 0.313 0.000 1.461 211 H CB 1.387 31.305 29.762 0.260 0.000 1.475 211 H HN 0.470 nan 8.280 nan 0.000 0.531 212 S N 1.559 117.419 115.700 0.266 0.000 2.593 212 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 212 S C 0.487 175.163 174.600 0.127 0.000 0.966 212 S CA -0.148 58.145 58.200 0.154 0.000 0.914 212 S CB 0.579 63.841 63.200 0.103 0.000 0.776 212 S HN 0.618 nan 8.310 nan 0.000 0.523 213 D N -1.005 119.487 120.400 0.153 0.000 2.768 213 D HA 0.232 4.872 4.640 -0.000 0.000 0.327 213 D C -1.413 174.998 176.300 0.185 0.000 1.302 213 D CA -0.743 53.330 54.000 0.121 0.000 0.897 213 D CB 0.526 41.338 40.800 0.020 0.000 1.420 213 D HN 0.080 nan 8.370 nan 0.000 0.494 214 W N 1.098 122.341 121.300 -0.096 0.000 2.493 214 W HA 0.094 4.754 4.660 -0.000 0.000 0.337 214 W C 0.314 176.689 176.519 -0.241 0.000 1.234 214 W CA -0.278 56.977 57.345 -0.149 0.000 1.286 214 W CB -0.341 29.025 29.460 -0.157 0.000 1.188 214 W HN -0.062 nan 8.180 nan 0.000 0.564 215 V N 7.412 127.248 119.914 -0.130 0.000 2.415 215 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 215 V C 1.529 177.459 176.094 -0.272 0.000 1.042 215 V CA -0.415 61.696 62.300 -0.314 0.000 1.000 215 V CB 0.762 32.403 31.823 -0.304 0.000 1.015 215 V HN 0.469 nan 8.190 nan 0.000 0.478 216 R N 2.390 122.721 120.500 -0.280 0.000 2.057 216 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 216 R C 0.320 176.454 176.300 -0.276 0.000 1.136 216 R CA 1.002 56.948 56.100 -0.256 0.000 0.952 216 R CB 0.070 30.181 30.300 -0.316 0.000 0.848 216 R HN 0.799 nan 8.270 nan 0.000 0.430 217 D N -1.782 118.459 120.400 -0.266 0.000 2.661 217 D HA 0.351 4.991 4.640 -0.000 0.000 0.228 217 D C -1.704 174.512 176.300 -0.141 0.000 1.210 217 D CA -0.414 53.454 54.000 -0.220 0.000 0.826 217 D CB 2.471 43.109 40.800 -0.270 0.000 1.542 217 D HN -0.283 nan 8.370 nan 0.000 0.447 218 V N 1.186 121.056 119.914 -0.072 0.000 2.577 218 V HA 0.839 4.959 4.120 -0.000 0.000 0.303 218 V C -0.676 175.471 176.094 0.089 0.000 1.042 218 V CA -0.793 61.492 62.300 -0.025 0.000 0.872 218 V CB 1.502 33.292 31.823 -0.056 0.000 0.998 218 V HN 0.724 nan 8.190 nan 0.000 0.423 219 A N 3.863 126.781 122.820 0.164 0.000 2.340 219 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 219 A C -1.059 176.869 177.584 0.573 0.000 1.195 219 A CA -0.481 51.770 52.037 0.357 0.000 0.769 219 A CB 0.470 19.653 19.000 0.305 0.000 1.163 219 A HN 0.937 nan 8.150 nan 0.000 0.472 220 W N 3.503 125.001 121.300 0.329 0.000 2.429 220 W HA 0.381 5.041 4.660 -0.000 0.000 0.431 220 W C 0.919 177.525 176.519 0.144 0.000 1.038 220 W CA 0.178 57.668 57.345 0.242 0.000 1.635 220 W CB 0.406 29.992 29.460 0.211 0.000 1.721 220 W HN 0.889 nan 8.180 nan 0.000 0.366 221 A N 7.509 130.370 122.820 0.068 0.000 2.550 221 A HA 0.004 4.324 4.320 -0.000 0.000 0.263 221 A C -1.777 175.776 177.584 -0.052 0.000 1.065 221 A CA -0.957 50.643 52.037 -0.727 0.000 0.786 221 A CB -0.553 17.315 19.000 -1.886 0.000 0.985 221 A HN 0.412 nan 8.150 nan 0.000 0.518 222 P HA 0.036 nan 4.420 nan 0.000 0.264 222 P C 0.198 177.543 177.300 0.075 0.000 1.236 222 P CA 0.147 63.310 63.100 0.106 0.000 0.811 222 P CB -0.024 31.754 31.700 0.130 0.000 0.840 223 S N 4.219 119.982 115.700 0.105 0.000 2.998 223 S HA -0.062 4.408 4.470 -0.000 0.000 0.348 223 S C 1.020 175.666 174.600 0.076 0.000 1.210 223 S CA -0.552 57.706 58.200 0.098 0.000 1.118 223 S CB -0.875 62.397 63.200 0.119 0.000 0.832 223 S HN 0.463 nan 8.310 nan 0.000 0.516 224 I N 1.247 121.857 120.570 0.067 0.000 2.553 224 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 224 I C 1.528 177.682 176.117 0.063 0.000 1.128 224 I CA -0.106 61.234 61.300 0.066 0.000 2.128 224 I CB -1.732 36.307 38.000 0.065 0.000 1.543 224 I HN 0.899 nan 8.210 nan 0.000 0.970 225 G N 3.257 112.096 108.800 0.065 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 0.481 175.418 174.900 0.061 0.000 1.067 225 G CA 0.224 45.361 45.100 0.061 0.000 0.650 225 G HN 0.523 nan 8.290 nan 0.000 0.531 226 L N 2.927 124.186 121.223 0.060 0.000 2.490 226 L HA 0.179 4.519 4.340 -0.000 0.000 0.274 226 L C 0.083 176.995 176.870 0.070 0.000 1.201 226 L CA -0.021 54.853 54.840 0.057 0.000 0.869 226 L CB 0.779 42.870 42.059 0.053 0.000 1.123 226 L HN 0.160 nan 8.230 nan 0.000 0.484 227 P HA -0.024 nan 4.420 nan 0.000 0.237 227 P C 0.528 177.874 177.300 0.076 0.000 1.178 227 P CA 0.342 63.485 63.100 0.071 0.000 0.766 227 P CB 0.040 31.770 31.700 0.050 0.000 0.876 228 T N 0.612 115.207 114.554 0.068 0.000 4.210 228 T HA 0.087 4.437 4.350 -0.000 0.000 0.229 228 T C 0.689 175.459 174.700 0.116 0.000 0.813 228 T CA -0.113 62.023 62.100 0.060 0.000 0.888 228 T CB -1.347 67.549 68.868 0.047 0.000 1.327 228 T HN 0.239 nan 8.240 nan 0.000 0.739 229 S N 1.336 117.156 115.700 0.200 0.000 2.702 229 S HA 0.079 4.549 4.470 -0.000 0.000 0.314 229 S C 0.377 175.181 174.600 0.340 0.000 1.244 229 S CA -0.424 58.026 58.200 0.418 0.000 1.058 229 S CB 0.091 63.758 63.200 0.779 0.000 0.783 229 S HN 0.426 nan 8.310 nan 0.000 0.503 230 T N 3.380 118.100 114.554 0.277 0.000 2.927 230 T HA 0.793 5.143 4.350 -0.000 0.000 0.286 230 T C -0.190 174.499 174.700 -0.018 0.000 1.040 230 T CA -0.766 61.454 62.100 0.200 0.000 1.010 230 T CB 0.819 69.761 68.868 0.123 0.000 1.177 230 T HN 0.731 nan 8.240 nan 0.000 0.546 231 I N 0.299 120.934 120.570 0.108 0.000 2.743 231 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 231 I C -1.131 175.202 176.117 0.360 0.000 1.343 231 I CA -1.031 60.276 61.300 0.013 0.000 1.038 231 I CB 2.013 39.662 38.000 -0.584 0.000 1.311 231 I HN 0.772 nan 8.210 nan 0.000 0.426 232 A N 3.696 126.773 122.820 0.429 0.000 2.401 232 A HA 0.955 5.275 4.320 -0.000 0.000 0.310 232 A C -0.681 177.001 177.584 0.163 0.000 1.075 232 A CA -0.476 51.757 52.037 0.326 0.000 0.746 232 A CB 1.860 20.943 19.000 0.138 0.000 1.277 232 A HN 0.728 nan 8.150 nan 0.000 0.425 233 S N -0.440 115.384 115.700 0.206 0.000 2.541 233 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 233 S C -0.510 174.154 174.600 0.106 0.000 1.133 233 S CA -0.332 57.953 58.200 0.142 0.000 0.876 233 S CB 0.771 64.127 63.200 0.260 0.000 1.105 233 S HN 2.000 nan 8.310 nan 0.000 0.470 234 C N 0.661 119.902 119.300 -0.098 0.000 2.712 234 C HA 1.026 5.486 4.460 -0.000 0.000 0.308 234 C C -0.140 174.650 174.990 -0.332 0.000 1.201 234 C CA -0.323 58.597 59.018 -0.163 0.000 1.554 234 C CB 0.656 28.296 27.740 -0.166 0.000 2.117 234 C HN 1.406 nan 8.230 nan 0.000 0.480 235 S N 1.248 116.765 115.700 -0.306 0.000 2.638 235 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 235 S C 0.386 174.840 174.600 -0.243 0.000 1.157 235 S CA -0.548 57.460 58.200 -0.320 0.000 0.826 235 S CB 1.294 64.255 63.200 -0.398 0.000 1.139 235 S HN 0.791 nan 8.310 nan 0.000 0.474 236 Q N 1.068 120.730 119.800 -0.231 0.000 2.290 236 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 236 Q C 1.251 177.158 176.000 -0.155 0.000 0.991 236 Q CA 2.461 58.119 55.803 -0.241 0.000 0.893 236 Q CB -0.836 27.774 28.738 -0.213 0.000 0.913 236 Q HN 0.967 nan 8.270 nan 0.000 0.428 237 D N -1.012 119.338 120.400 -0.083 0.000 2.219 237 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 237 D C 1.142 177.402 176.300 -0.067 0.000 0.970 237 D CA 1.147 55.121 54.000 -0.045 0.000 0.851 237 D CB -0.275 40.541 40.800 0.026 0.000 0.943 237 D HN 0.309 nan 8.370 nan 0.000 0.488 238 G N -0.312 108.437 108.800 -0.084 0.000 2.135 238 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.183 238 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.183 238 G C -0.157 174.666 174.900 -0.129 0.000 1.004 238 G CA -0.333 44.744 45.100 -0.038 0.000 0.677 238 G HN 0.424 nan 8.290 nan 0.000 0.512 239 R N -0.866 119.506 120.500 -0.213 0.000 2.711 239 R HA 0.735 5.075 4.340 -0.000 0.000 0.284 239 R C -0.737 175.256 176.300 -0.511 0.000 0.968 239 R CA -0.881 54.925 56.100 -0.490 0.000 0.924 239 R CB 2.665 32.540 30.300 -0.709 0.000 1.162 239 R HN 0.090 nan 8.270 nan 0.000 0.465 240 V N 3.556 123.077 119.914 -0.655 0.000 2.443 240 V HA 0.433 4.553 4.120 -0.000 0.000 0.293 240 V C -0.965 174.782 176.094 -0.579 0.000 1.021 240 V CA -0.622 61.399 62.300 -0.465 0.000 0.848 240 V CB 1.123 32.732 31.823 -0.356 0.000 0.998 240 V HN 0.570 nan 8.190 nan 0.000 0.424 241 F N 4.647 124.594 119.950 -0.006 0.000 2.480 241 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 241 F C 0.152 175.967 175.800 0.025 0.000 1.091 241 F CA -0.807 57.125 58.000 -0.114 0.000 0.972 241 F CB 1.983 40.831 39.000 -0.253 0.000 1.150 241 F HN 0.261 nan 8.300 nan 0.000 0.467 242 I N 2.559 123.203 120.570 0.123 0.000 2.371 242 I HA 0.170 4.340 4.170 -0.000 0.000 0.282 242 I C -1.321 174.924 176.117 0.213 0.000 1.031 242 I CA -0.482 60.974 61.300 0.260 0.000 1.180 242 I CB 0.546 38.672 38.000 0.210 0.000 1.336 242 I HN 0.481 nan 8.210 nan 0.000 0.467 243 W N 5.666 127.083 121.300 0.195 0.000 2.485 243 W HA 0.338 4.998 4.660 -0.000 0.000 0.315 243 W C 0.315 177.061 176.519 0.379 0.000 1.304 243 W CA -0.338 57.148 57.345 0.235 0.000 1.345 243 W CB 0.228 29.750 29.460 0.102 0.000 1.368 243 W HN 0.268 nan 8.180 nan 0.000 0.497 244 T N 3.165 117.978 114.554 0.432 0.000 2.855 244 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 244 T C -0.839 173.902 174.700 0.068 0.000 1.007 244 T CA -0.615 61.652 62.100 0.279 0.000 1.009 244 T CB 1.731 70.697 68.868 0.164 0.000 0.983 244 T HN 0.495 nan 8.240 nan 0.000 0.455 245 C N 2.821 121.938 119.300 -0.306 0.000 2.482 245 C HA 0.512 4.972 4.460 -0.000 0.000 0.317 245 C C -1.096 173.628 174.990 -0.444 0.000 1.197 245 C CA -0.735 57.848 59.018 -0.725 0.000 1.432 245 C CB 0.635 27.032 27.740 -2.240 0.000 2.062 245 C HN 0.860 nan 8.230 nan 0.000 0.471 246 D N 3.673 123.887 120.400 -0.310 0.000 2.473 246 D HA 0.216 4.856 4.640 -0.000 0.000 0.226 246 D C -0.931 175.253 176.300 -0.192 0.000 1.089 246 D CA 0.282 54.172 54.000 -0.184 0.000 0.883 246 D CB 1.173 41.906 40.800 -0.112 0.000 1.029 246 D HN 0.676 nan 8.370 nan 0.000 0.517 247 D N 1.262 121.555 120.400 -0.179 0.000 2.359 247 D HA 0.367 5.007 4.640 -0.000 0.000 0.230 247 D C 0.043 176.307 176.300 -0.059 0.000 1.118 247 D CA -0.567 53.356 54.000 -0.129 0.000 0.844 247 D CB 1.110 41.844 40.800 -0.110 0.000 1.059 247 D HN 0.257 nan 8.370 nan 0.000 0.493 248 A N 2.508 125.299 122.820 -0.048 0.000 2.574 248 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 248 A C 1.016 178.591 177.584 -0.015 0.000 1.270 248 A CA -0.041 51.980 52.037 -0.026 0.000 0.945 248 A CB -0.041 18.943 19.000 -0.028 0.000 1.127 248 A HN 0.499 nan 8.150 nan 0.000 0.522 249 S N -1.763 113.931 115.700 -0.010 0.000 2.163 249 S HA -0.128 4.342 4.470 -0.000 0.000 0.255 249 S C 0.123 174.724 174.600 0.002 0.000 1.361 249 S CA 0.702 58.904 58.200 0.003 0.000 1.162 249 S CB -1.528 61.673 63.200 0.002 0.000 1.460 249 S HN 1.011 nan 8.310 nan 0.000 0.653 250 S N 1.565 117.256 115.700 -0.015 0.000 2.552 250 S HA 0.631 5.101 4.470 -0.000 0.000 0.314 250 S C -0.539 174.042 174.600 -0.033 0.000 1.099 250 S CA -0.479 57.713 58.200 -0.013 0.000 1.070 250 S CB 0.510 63.700 63.200 -0.018 0.000 0.998 250 S HN 0.382 nan 8.310 nan 0.000 0.474 251 N N 2.809 121.515 118.700 0.011 0.000 2.411 251 N HA 0.172 4.912 4.740 -0.000 0.000 0.265 251 N C -0.740 174.771 175.510 0.002 0.000 1.266 251 N CA 0.719 53.791 53.050 0.037 0.000 0.889 251 N CB 0.552 39.145 38.487 0.177 0.000 1.069 251 N HN 0.470 nan 8.380 nan 0.000 0.476 252 T N 1.692 116.175 114.554 -0.118 0.000 3.365 252 T HA 0.097 4.447 4.350 -0.000 0.000 0.290 252 T C -1.124 173.509 174.700 -0.111 0.000 0.941 252 T CA -0.464 61.602 62.100 -0.057 0.000 1.522 252 T CB -0.418 68.404 68.868 -0.077 0.000 0.865 252 T HN 0.375 nan 8.240 nan 0.000 0.572 253 W N 3.409 124.750 121.300 0.070 0.000 2.357 253 W HA 0.451 5.111 4.660 -0.000 0.000 0.317 253 W C 0.607 177.177 176.519 0.086 0.000 1.101 253 W CA -0.689 56.730 57.345 0.123 0.000 1.380 253 W CB 0.679 30.269 29.460 0.217 0.000 1.266 253 W HN 0.494 nan 8.180 nan 0.000 0.419 254 S N 4.682 120.477 115.700 0.158 0.000 2.404 254 S HA 0.442 4.912 4.470 -0.000 0.000 0.309 254 S C -2.045 172.450 174.600 -0.175 0.000 1.076 254 S CA -1.599 56.587 58.200 -0.024 0.000 1.095 254 S CB 0.693 63.866 63.200 -0.045 0.000 0.972 254 S HN 0.234 nan 8.310 nan 0.000 0.484 255 P HA 0.304 nan 4.420 nan 0.000 0.275 255 P C -0.949 176.015 177.300 -0.560 0.000 1.228 255 P CA -0.473 62.009 63.100 -1.029 0.000 0.786 255 P CB 0.749 31.271 31.700 -1.963 0.000 0.927 256 K N 2.400 122.592 120.400 -0.346 0.000 2.482 256 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 256 K C -1.111 175.550 176.600 0.102 0.000 0.936 256 K CA -1.034 55.207 56.287 -0.078 0.000 0.791 256 K CB 1.417 33.949 32.500 0.054 0.000 1.213 256 K HN 0.259 nan 8.250 nan 0.000 0.428 257 L N 5.477 126.794 121.223 0.157 0.000 2.319 257 L HA 0.151 4.491 4.340 -0.000 0.000 0.280 257 L C 0.331 177.192 176.870 -0.014 0.000 1.099 257 L CA 0.014 54.955 54.840 0.168 0.000 0.828 257 L CB 0.967 43.124 42.059 0.163 0.000 1.150 257 L HN 0.871 nan 8.230 nan 0.000 0.442 258 L N 5.209 126.296 121.223 -0.227 0.000 2.121 258 L HA 0.261 4.601 4.340 -0.000 0.000 0.200 258 L C 0.322 176.957 176.870 -0.391 0.000 1.077 258 L CA 1.073 55.668 54.840 -0.407 0.000 0.766 258 L CB -0.469 41.124 42.059 -0.776 0.000 0.931 258 L HN 0.828 nan 8.230 nan 0.000 0.452 259 H N -1.117 117.568 119.070 -0.642 0.000 3.043 259 H HA 0.243 4.799 4.556 -0.000 0.000 0.317 259 H C -1.463 173.334 175.328 -0.886 0.000 1.321 259 H CA -0.888 54.760 56.048 -0.667 0.000 1.243 259 H CB 1.207 30.545 29.762 -0.706 0.000 1.924 259 H HN -0.047 nan 8.280 nan 0.000 0.527 260 K N 3.892 123.623 120.400 -1.115 0.000 2.323 260 K HA 0.324 4.644 4.320 -0.000 0.000 0.259 260 K C -1.417 174.494 176.600 -1.147 0.000 0.947 260 K CA -0.499 55.224 56.287 -0.940 0.000 0.819 260 K CB 0.908 33.136 32.500 -0.452 0.000 1.109 260 K HN 0.212 nan 8.250 nan 0.000 0.429 261 F N 1.685 121.420 119.950 -0.358 0.000 2.509 261 F HA 0.253 4.780 4.527 -0.000 0.000 0.334 261 F C 1.601 177.311 175.800 -0.149 0.000 1.060 261 F CA -1.058 56.798 58.000 -0.240 0.000 0.997 261 F CB 0.534 39.456 39.000 -0.130 0.000 1.271 261 F HN 0.550 nan 8.300 nan 0.000 0.488 262 N N -0.444 118.314 118.700 0.096 0.000 2.449 262 N HA -0.016 4.724 4.740 -0.000 0.000 0.191 262 N C -0.765 174.769 175.510 0.040 0.000 1.161 262 N CA 0.436 53.507 53.050 0.035 0.000 0.863 262 N CB -0.303 38.202 38.487 0.030 0.000 0.980 262 N HN 0.627 nan 8.380 nan 0.000 0.458 263 D N -0.724 119.717 120.400 0.067 0.000 2.559 263 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 263 D C -0.679 175.604 176.300 -0.029 0.000 1.135 263 D CA -0.712 53.304 54.000 0.027 0.000 0.955 263 D CB 2.506 43.339 40.800 0.054 0.000 1.442 263 D HN -0.207 nan 8.370 nan 0.000 0.471 264 V N 0.892 120.729 119.914 -0.128 0.000 2.901 264 V HA 0.148 4.268 4.120 -0.000 0.000 0.307 264 V C 0.310 176.062 176.094 -0.570 0.000 1.084 264 V CA -0.182 61.876 62.300 -0.403 0.000 1.184 264 V CB 1.117 32.507 31.823 -0.722 0.000 0.941 264 V HN 0.309 nan 8.190 nan 0.000 0.493 265 V N 4.046 123.586 119.914 -0.624 0.000 2.435 265 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 265 V C -0.134 175.515 176.094 -0.743 0.000 1.030 265 V CA -0.288 61.700 62.300 -0.520 0.000 0.881 265 V CB 1.482 33.171 31.823 -0.224 0.000 0.983 265 V HN 1.030 nan 8.190 nan 0.000 0.445 266 W N 1.313 122.567 121.300 -0.076 0.000 2.644 266 W HA 0.288 4.948 4.660 -0.000 0.000 0.279 266 W C 1.069 177.481 176.519 -0.179 0.000 1.164 266 W CA 0.134 57.437 57.345 -0.071 0.000 1.457 266 W CB 0.202 29.689 29.460 0.045 0.000 1.087 266 W HN 0.489 nan 8.180 nan 0.000 0.573 267 H N -1.341 117.787 119.070 0.097 0.000 2.946 267 H HA 0.593 5.149 4.556 -0.000 0.000 0.365 267 H C -1.219 174.090 175.328 -0.031 0.000 1.197 267 H CA -0.784 55.281 56.048 0.028 0.000 1.131 267 H CB 2.749 32.536 29.762 0.042 0.000 1.849 267 H HN -0.465 nan 8.280 nan 0.000 0.555 268 V N 1.468 121.419 119.914 0.061 0.000 2.653 268 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 268 V C -0.555 175.503 176.094 -0.060 0.000 1.097 268 V CA -0.485 61.775 62.300 -0.066 0.000 0.908 268 V CB 1.835 33.560 31.823 -0.163 0.000 1.024 268 V HN 0.703 nan 8.190 nan 0.000 0.435 269 S N 3.568 119.221 115.700 -0.078 0.000 2.542 269 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 269 S C -1.515 173.045 174.600 -0.066 0.000 1.089 269 S CA -0.470 57.731 58.200 0.002 0.000 0.961 269 S CB 1.206 64.466 63.200 0.101 0.000 1.062 269 S HN 0.544 nan 8.310 nan 0.000 0.483 270 W N 3.157 124.548 121.300 0.151 0.000 2.351 270 W HA 0.406 5.066 4.660 -0.000 0.000 0.311 270 W C 1.243 177.853 176.519 0.152 0.000 1.168 270 W CA -0.400 57.042 57.345 0.161 0.000 1.200 270 W CB 1.060 30.634 29.460 0.190 0.000 1.221 270 W HN 0.832 nan 8.180 nan 0.000 0.519 271 S N 2.424 118.373 115.700 0.415 0.000 2.650 271 S HA 0.083 4.553 4.470 -0.000 0.000 0.251 271 S C 0.576 175.354 174.600 0.297 0.000 1.325 271 S CA 0.155 58.530 58.200 0.292 0.000 0.967 271 S CB 0.476 63.835 63.200 0.266 0.000 1.000 271 S HN 0.608 nan 8.310 nan 0.000 0.584 272 I N -0.776 119.921 120.570 0.212 0.000 4.181 272 I HA 0.063 4.233 4.170 -0.000 0.000 0.331 272 I C 1.029 177.239 176.117 0.155 0.000 1.312 272 I CA 0.339 61.748 61.300 0.182 0.000 1.146 272 I CB 0.246 38.326 38.000 0.133 0.000 1.074 272 I HN 0.784 nan 8.210 nan 0.000 0.402 273 T N -0.474 114.173 114.554 0.155 0.000 3.115 273 T HA 0.268 4.618 4.350 -0.000 0.000 0.256 273 T C 1.308 176.094 174.700 0.143 0.000 0.970 273 T CA 0.505 62.682 62.100 0.128 0.000 1.010 273 T CB 0.333 69.258 68.868 0.096 0.000 1.151 273 T HN 0.158 nan 8.240 nan 0.000 0.479 274 A N 1.566 124.489 122.820 0.170 0.000 2.370 274 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 274 A C 0.238 177.989 177.584 0.279 0.000 1.289 274 A CA -0.355 51.792 52.037 0.183 0.000 0.885 274 A CB -0.872 18.226 19.000 0.162 0.000 0.961 274 A HN 0.486 nan 8.150 nan 0.000 0.499 275 N N -0.296 118.601 118.700 0.328 0.000 2.669 275 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 275 N C -0.782 175.173 175.510 0.742 0.000 1.024 275 N CA 0.937 54.303 53.050 0.528 0.000 0.766 275 N CB -1.287 37.430 38.487 0.384 0.000 0.898 275 N HN 0.626 nan 8.380 nan 0.000 0.548 276 I N 0.511 121.426 120.570 0.574 0.000 2.312 276 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 276 I C 0.184 176.495 176.117 0.324 0.000 1.008 276 I CA -0.978 60.588 61.300 0.443 0.000 1.226 276 I CB 1.035 39.207 38.000 0.286 0.000 1.371 276 I HN 0.103 nan 8.210 nan 0.000 0.468 277 L N 7.019 128.339 121.223 0.161 0.000 2.276 277 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 277 L C 0.255 177.123 176.870 -0.004 0.000 1.061 277 L CA 0.028 54.712 54.840 -0.260 0.000 0.807 277 L CB 1.086 42.725 42.059 -0.700 0.000 1.177 277 L HN 0.685 nan 8.230 nan 0.000 0.429 278 A N 5.578 128.363 122.820 -0.058 0.000 2.252 278 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 278 A C -0.695 176.894 177.584 0.009 0.000 1.285 278 A CA -0.500 51.556 52.037 0.032 0.000 0.900 278 A CB 0.363 19.379 19.000 0.027 0.000 1.157 278 A HN 0.486 nan 8.150 nan 0.000 0.536 279 V N 3.857 123.836 119.914 0.109 0.000 2.318 279 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 279 V C 0.309 176.423 176.094 0.034 0.000 1.030 279 V CA -0.192 62.151 62.300 0.071 0.000 0.844 279 V CB 0.996 32.947 31.823 0.214 0.000 1.015 279 V HN 0.915 nan 8.190 nan 0.000 0.460 280 S N 3.365 119.082 115.700 0.028 0.000 2.466 280 S HA 0.847 5.317 4.470 -0.000 0.000 0.313 280 S C 0.176 174.843 174.600 0.112 0.000 1.078 280 S CA -0.263 57.971 58.200 0.057 0.000 1.115 280 S CB 1.182 64.433 63.200 0.085 0.000 1.006 280 S HN 1.209 nan 8.310 nan 0.000 0.487 281 G N 0.164 108.980 108.800 0.026 0.000 2.355 281 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 281 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 281 G C -0.025 174.781 174.900 -0.157 0.000 1.507 281 G CA 0.117 45.264 45.100 0.078 0.000 0.823 281 G HN 1.571 nan 8.290 nan 0.000 0.569 282 G N 0.395 109.176 108.800 -0.033 0.000 3.110 282 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.238 282 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.238 282 G C 0.048 174.961 174.900 0.022 0.000 1.647 282 G CA 0.685 45.728 45.100 -0.094 0.000 1.146 282 G HN 1.165 nan 8.290 nan 0.000 0.545 283 D N 2.484 122.876 120.400 -0.014 0.000 2.706 283 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 283 D C 1.053 177.352 176.300 -0.000 0.000 1.231 283 D CA 0.059 54.065 54.000 0.009 0.000 0.828 283 D CB -0.041 40.766 40.800 0.011 0.000 1.015 283 D HN 0.417 nan 8.370 nan 0.000 0.484 284 N N 0.182 118.882 118.700 0.001 0.000 2.936 284 N HA -0.176 4.564 4.740 -0.000 0.000 0.236 284 N C 0.126 175.619 175.510 -0.029 0.000 0.930 284 N CA 0.872 53.905 53.050 -0.028 0.000 0.966 284 N CB -0.640 37.827 38.487 -0.034 0.000 1.090 284 N HN 0.384 nan 8.380 nan 0.000 0.592 285 K N 0.112 120.496 120.400 -0.026 0.000 2.148 285 K HA 0.649 4.969 4.320 -0.000 0.000 0.239 285 K C -0.127 176.454 176.600 -0.032 0.000 1.018 285 K CA -0.481 55.788 56.287 -0.029 0.000 0.923 285 K CB 1.487 33.971 32.500 -0.026 0.000 1.117 285 K HN -0.142 nan 8.250 nan 0.000 0.477 286 V N 1.355 121.254 119.914 -0.025 0.000 2.668 286 V HA 0.247 4.367 4.120 -0.000 0.000 0.304 286 V C -0.685 175.405 176.094 -0.007 0.000 1.071 286 V CA -0.745 61.548 62.300 -0.012 0.000 0.894 286 V CB 2.038 33.855 31.823 -0.010 0.000 1.008 286 V HN 1.002 nan 8.190 nan 0.000 0.425 287 T N 3.578 118.150 114.554 0.030 0.000 2.942 287 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 287 T C -0.729 173.978 174.700 0.011 0.000 1.044 287 T CA -0.801 61.295 62.100 -0.007 0.000 1.023 287 T CB 2.021 70.923 68.868 0.057 0.000 1.123 287 T HN 0.346 nan 8.240 nan 0.000 0.512 288 L N 0.813 121.929 121.223 -0.179 0.000 2.354 288 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 288 L C -1.419 175.286 176.870 -0.275 0.000 1.005 288 L CA -0.856 53.947 54.840 -0.061 0.000 0.819 288 L CB 1.975 44.022 42.059 -0.021 0.000 1.311 288 L HN 0.749 nan 8.230 nan 0.000 0.423 289 W N 1.780 123.142 121.300 0.103 0.000 3.033 289 W HA 0.642 5.302 4.660 0.000 0.000 0.336 289 W C -0.522 176.241 176.519 0.405 0.000 1.173 289 W CA -0.626 56.849 57.345 0.216 0.000 1.185 289 W CB 1.840 31.389 29.460 0.147 0.000 1.425 289 W HN 0.197 nan 8.180 nan 0.000 0.536 290 K N 1.330 122.191 120.400 0.770 0.000 2.501 290 K HA 0.276 4.596 4.320 -0.000 0.000 0.252 290 K C -1.131 175.632 176.600 0.272 0.000 0.934 290 K CA -0.758 55.890 56.287 0.601 0.000 0.797 290 K CB 2.138 34.812 32.500 0.289 0.000 1.270 290 K HN 0.586 nan 8.250 nan 0.000 0.431 291 E N 2.188 122.085 120.200 -0.505 0.000 2.217 291 E HA 0.071 4.421 4.350 -0.000 0.000 0.279 291 E C -0.669 175.715 176.600 -0.360 0.000 1.068 291 E CA -0.299 55.490 56.400 -1.018 0.000 0.882 291 E CB 0.674 29.499 29.700 -1.458 0.000 1.039 291 E HN 0.560 nan 8.360 nan 0.000 0.418 292 S N 2.275 117.842 115.700 -0.222 0.000 2.601 292 S HA 0.057 4.527 4.470 -0.000 0.000 0.271 292 S C 1.241 175.776 174.600 -0.109 0.000 1.305 292 S CA -0.899 57.241 58.200 -0.101 0.000 1.022 292 S CB 1.682 64.859 63.200 -0.038 0.000 0.940 292 S HN 0.428 nan 8.310 nan 0.000 0.525 293 V N 0.951 120.826 119.914 -0.064 0.000 3.025 293 V HA -0.160 3.960 4.120 -0.000 0.000 0.269 293 V C 1.672 177.735 176.094 -0.052 0.000 1.159 293 V CA 2.318 64.587 62.300 -0.051 0.000 1.171 293 V CB -1.082 30.724 31.823 -0.028 0.000 0.762 293 V HN 0.986 nan 8.190 nan 0.000 0.530 294 D N -1.280 119.086 120.400 -0.057 0.000 2.395 294 D HA 0.242 4.882 4.640 -0.000 0.000 0.213 294 D C 1.666 177.931 176.300 -0.058 0.000 1.110 294 D CA 0.765 54.738 54.000 -0.045 0.000 0.835 294 D CB 0.750 41.534 40.800 -0.026 0.000 0.965 294 D HN 0.376 nan 8.370 nan 0.000 0.505 295 G N 0.907 109.646 108.800 -0.101 0.000 2.336 295 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.233 295 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.233 295 G C 0.451 175.279 174.900 -0.121 0.000 1.053 295 G CA 0.444 45.478 45.100 -0.110 0.000 0.625 295 G HN 0.495 nan 8.290 nan 0.000 0.511 296 Q N 0.036 119.796 119.800 -0.067 0.000 2.259 296 Q HA 0.567 4.907 4.340 -0.000 0.000 0.246 296 Q C -0.636 175.379 176.000 0.024 0.000 0.920 296 Q CA -0.578 55.236 55.803 0.019 0.000 0.895 296 Q CB 0.378 29.150 28.738 0.057 0.000 1.220 296 Q HN 0.385 nan 8.270 nan 0.000 0.439 297 W N 3.774 125.146 121.300 0.121 0.000 2.365 297 W HA 0.515 5.175 4.660 -0.000 0.000 0.316 297 W C -0.523 176.214 176.519 0.364 0.000 1.164 297 W CA -0.507 56.968 57.345 0.216 0.000 1.204 297 W CB 1.127 30.681 29.460 0.157 0.000 1.213 297 W HN 0.484 nan 8.180 nan 0.000 0.539 298 V N 0.856 121.164 119.914 0.656 0.000 3.046 298 V HA 0.575 4.695 4.120 -0.000 0.000 0.316 298 V C -0.695 175.501 176.094 0.169 0.000 1.104 298 V CA -1.600 60.952 62.300 0.419 0.000 1.006 298 V CB 1.316 33.232 31.823 0.156 0.000 1.058 298 V HN 0.618 nan 8.190 nan 0.000 0.440 299 C N 4.010 123.013 119.300 -0.496 0.000 2.325 299 C HA 0.541 5.001 4.460 -0.000 0.000 0.347 299 C C 1.662 176.408 174.990 -0.408 0.000 1.263 299 C CA -0.306 58.104 59.018 -1.013 0.000 1.806 299 C CB -1.335 25.722 27.740 -1.139 0.000 2.405 299 C HN 0.877 nan 8.230 nan 0.000 0.537 300 I N 4.079 124.479 120.570 -0.283 0.000 2.703 300 I HA 0.210 4.380 4.170 -0.000 0.000 0.259 300 I C 0.740 176.783 176.117 -0.123 0.000 1.151 300 I CA 0.437 61.662 61.300 -0.124 0.000 1.470 300 I CB -0.512 37.468 38.000 -0.034 0.000 1.112 300 I HN 0.677 nan 8.210 nan 0.000 0.437 301 S N 0.921 116.523 115.700 -0.164 0.000 2.586 301 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 301 S C -1.544 172.980 174.600 -0.127 0.000 1.131 301 S CA -1.014 57.117 58.200 -0.115 0.000 0.848 301 S CB 2.079 65.242 63.200 -0.062 0.000 1.091 301 S HN 0.346 nan 8.310 nan 0.000 0.453 302 D N 0.860 121.206 120.400 -0.090 0.000 2.192 302 D HA 0.499 5.139 4.640 -0.000 0.000 0.246 302 D C -0.708 175.567 176.300 -0.043 0.000 1.042 302 D CA -0.669 53.289 54.000 -0.069 0.000 0.847 302 D CB 1.742 42.509 40.800 -0.055 0.000 1.186 302 D HN 0.447 nan 8.370 nan 0.000 0.461 303 V N 4.264 124.158 119.914 -0.033 0.000 2.318 303 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 303 V C -0.524 175.557 176.094 -0.021 0.000 1.030 303 V CA -0.464 61.822 62.300 -0.023 0.000 0.844 303 V CB -0.117 31.696 31.823 -0.017 0.000 1.015 303 V HN 0.680 nan 8.190 nan 0.000 0.460 304 N N 0.000 118.689 118.700 -0.019 0.000 1.763 304 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 304 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 304 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 304 N HN 0.000 nan 8.380 nan 0.000 0.667