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 1ldb_1_D DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWXXDYD DCRDADLVVI CAGANXXXXX XXXDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIXXX DATA SEQUENCE XXXXXXXXXX DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFTR 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.295 176.300 -0.009 0.000 1.140 15 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 15 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 16 K N 0.818 121.212 120.400 -0.010 0.000 3.336 16 K HA 0.424 4.751 4.320 0.012 0.000 0.252 16 K C -0.444 176.149 176.600 -0.011 0.000 1.031 16 K CA -0.554 55.726 56.287 -0.011 0.000 1.690 16 K CB -0.160 32.332 32.500 -0.013 0.000 2.591 16 K HN 0.541 nan 8.250 nan 0.000 0.798 17 N N 1.754 120.446 118.700 -0.013 0.000 2.483 17 N HA 0.121 4.869 4.740 0.012 0.000 0.267 17 N C -0.878 174.624 175.510 -0.014 0.000 0.998 17 N CA -0.066 52.976 53.050 -0.013 0.000 0.918 17 N CB 0.654 39.133 38.487 -0.013 0.000 1.215 17 N HN 0.448 nan 8.380 nan 0.000 0.500 18 N N 0.907 119.600 118.700 -0.013 0.000 2.179 18 N HA 0.002 4.749 4.740 0.012 0.000 0.219 18 N C 0.751 176.253 175.510 -0.013 0.000 1.352 18 N CA 0.316 53.358 53.050 -0.012 0.000 0.856 18 N CB 0.488 38.968 38.487 -0.012 0.000 1.040 18 N HN 0.594 nan 8.380 nan 0.000 0.436 19 G N -2.822 105.971 108.800 -0.011 0.000 3.433 19 G HA2 0.524 4.492 3.960 0.012 0.000 0.173 19 G HA3 0.524 4.492 3.960 0.012 0.000 0.173 19 G C 0.291 175.186 174.900 -0.009 0.000 1.196 19 G CA 0.431 45.526 45.100 -0.009 0.000 1.062 19 G HN 0.804 nan 8.290 nan 0.000 0.699 20 G N -1.022 107.774 108.800 -0.006 0.000 3.031 20 G HA2 0.373 4.340 3.960 0.012 0.000 0.198 20 G HA3 0.373 4.340 3.960 0.012 0.000 0.198 20 G C 0.421 175.319 174.900 -0.002 0.000 1.242 20 G CA 0.893 45.988 45.100 -0.008 0.000 0.878 20 G HN 2.031 nan 8.290 nan 0.000 0.493 21 A N 0.675 123.496 122.820 0.001 0.000 2.893 21 A HA 0.782 5.110 4.320 0.012 0.000 0.333 21 A C -0.147 177.447 177.584 0.016 0.000 1.152 21 A CA 0.310 52.355 52.037 0.013 0.000 0.782 21 A CB 0.401 19.408 19.000 0.012 0.000 1.108 21 A HN 0.713 nan 8.150 nan 0.000 0.469 22 R N 1.489 122.002 120.500 0.023 0.000 2.407 22 R HA 0.704 5.051 4.340 0.012 0.000 0.303 22 R C -1.539 174.785 176.300 0.040 0.000 0.981 22 R CA -0.257 55.856 56.100 0.022 0.000 0.905 22 R CB 1.420 31.730 30.300 0.018 0.000 1.099 22 R HN 0.302 nan 8.270 nan 0.000 0.459 23 V N 4.724 124.660 119.914 0.035 0.000 2.487 23 V HA 0.381 4.508 4.120 0.012 0.000 0.298 23 V C -0.650 175.464 176.094 0.033 0.000 1.028 23 V CA -0.875 61.459 62.300 0.056 0.000 0.860 23 V CB 1.759 33.633 31.823 0.084 0.000 0.991 23 V HN 0.528 nan 8.190 nan 0.000 0.427 24 V N 5.448 125.368 119.914 0.010 0.000 2.378 24 V HA 0.398 4.525 4.120 0.012 0.000 0.288 24 V C -0.131 175.959 176.094 -0.005 0.000 1.016 24 V CA -0.567 61.718 62.300 -0.024 0.000 0.840 24 V CB 1.896 33.672 31.823 -0.079 0.000 0.994 24 V HN 0.643 nan 8.190 nan 0.000 0.431 25 V N 6.925 126.858 119.914 0.032 0.000 2.364 25 V HA 0.413 4.540 4.120 0.012 0.000 0.272 25 V C 0.036 176.132 176.094 0.003 0.000 1.036 25 V CA -0.316 62.017 62.300 0.055 0.000 0.880 25 V CB 1.327 33.242 31.823 0.152 0.000 0.991 25 V HN 0.683 nan 8.190 nan 0.000 0.460 26 I N 4.864 125.423 120.570 -0.019 0.000 2.301 26 I HA 0.613 4.790 4.170 0.012 0.000 0.292 26 I C 0.865 176.974 176.117 -0.013 0.000 1.046 26 I CA 0.470 61.750 61.300 -0.033 0.000 1.282 26 I CB 0.886 38.872 38.000 -0.023 0.000 1.409 26 I HN 0.857 nan 8.210 nan 0.000 0.484 27 G N 4.865 113.662 108.800 -0.004 0.000 2.721 27 G HA2 0.107 4.074 3.960 0.012 0.000 0.462 27 G HA3 0.107 4.074 3.960 0.012 0.000 0.462 27 G C -0.245 174.671 174.900 0.027 0.000 1.062 27 G CA -0.489 44.620 45.100 0.014 0.000 1.233 27 G HN 0.940 nan 8.290 nan 0.000 0.545 28 A N 1.379 124.208 122.820 0.016 0.000 2.807 28 A HA 0.828 5.155 4.320 0.012 0.000 0.307 28 A C 1.177 178.735 177.584 -0.044 0.000 1.532 28 A CA 1.168 53.214 52.037 0.016 0.000 1.215 28 A CB 0.120 19.137 19.000 0.029 0.000 1.127 28 A HN 2.096 nan 8.150 nan 0.000 0.543 29 G N -0.415 108.350 108.800 -0.058 0.000 3.183 29 G HA2 0.485 4.452 3.960 0.012 0.000 0.247 29 G HA3 0.485 4.452 3.960 0.012 0.000 0.247 29 G C 0.224 174.975 174.900 -0.248 0.000 1.211 29 G CA -0.446 44.586 45.100 -0.114 0.000 0.835 29 G HN 0.216 nan 8.290 nan 0.000 0.604 30 F N -0.210 119.644 119.950 -0.160 0.000 2.095 30 F HA -0.068 4.466 4.527 0.012 0.000 0.298 30 F C 2.942 178.665 175.800 -0.128 0.000 1.104 30 F CA 1.622 59.425 58.000 -0.329 0.000 1.232 30 F CB -0.299 38.340 39.000 -0.601 0.000 0.987 30 F HN 0.057 nan 8.300 nan 0.000 0.475 31 V N -0.543 119.448 119.914 0.127 0.000 2.379 31 V HA -0.146 3.982 4.120 0.012 0.000 0.245 31 V C 2.594 178.780 176.094 0.154 0.000 1.044 31 V CA 1.809 64.205 62.300 0.160 0.000 1.036 31 V CB -1.474 30.435 31.823 0.144 0.000 0.664 31 V HN 0.447 nan 8.190 nan 0.000 0.453 32 G N -0.069 108.797 108.800 0.111 0.000 2.453 32 G HA2 -0.195 3.772 3.960 0.012 0.000 0.215 32 G HA3 -0.195 3.772 3.960 0.012 0.000 0.215 32 G C 1.818 176.837 174.900 0.197 0.000 1.201 32 G CA 1.124 46.313 45.100 0.149 0.000 0.784 32 G HN 0.577 nan 8.290 nan 0.000 0.545 33 A N 0.712 123.601 122.820 0.114 0.000 1.892 33 A HA -0.062 4.266 4.320 0.012 0.000 0.218 33 A C 2.645 180.385 177.584 0.260 0.000 1.188 33 A CA 2.554 54.700 52.037 0.182 0.000 0.631 33 A CB -0.685 18.250 19.000 -0.108 0.000 0.822 33 A HN 0.350 nan 8.150 nan 0.000 0.447 34 S N -2.301 113.522 115.700 0.204 0.000 2.489 34 S HA -0.005 4.472 4.470 0.012 0.000 0.228 34 S C 1.558 176.359 174.600 0.335 0.000 0.995 34 S CA 0.871 59.270 58.200 0.331 0.000 0.934 34 S CB -0.412 62.986 63.200 0.329 0.000 0.771 34 S HN 0.728 nan 8.310 nan 0.000 0.522 35 Y N 2.116 122.503 120.300 0.145 0.000 2.177 35 Y HA -0.078 4.483 4.550 0.018 0.000 0.291 35 Y C 2.131 178.049 175.900 0.031 0.000 1.117 35 Y CA 0.861 59.014 58.100 0.089 0.000 1.114 35 Y CB -0.486 38.013 38.460 0.064 0.000 1.017 35 Y HN -0.015 nan 8.280 nan 0.000 0.505 36 V N 0.818 120.579 119.914 -0.255 0.000 2.250 36 V HA -0.375 3.752 4.120 0.012 0.000 0.250 36 V C 2.193 178.050 176.094 -0.395 0.000 1.060 36 V CA 2.405 64.438 62.300 -0.445 0.000 1.030 36 V CB -1.150 30.372 31.823 -0.501 0.000 0.643 36 V HN 0.564 nan 8.190 nan 0.000 0.445 37 F N 0.916 120.643 119.950 -0.371 0.000 2.408 37 F HA -0.059 4.487 4.527 0.032 0.000 0.300 37 F C 2.020 177.759 175.800 -0.102 0.000 1.090 37 F CA 0.744 58.639 58.000 -0.175 0.000 1.427 37 F CB -0.471 38.613 39.000 0.140 0.000 1.070 37 F HN 0.080 nan 8.300 nan 0.000 0.549 38 A N 0.192 122.946 122.820 -0.110 0.000 1.861 38 A HA 0.005 4.333 4.320 0.012 0.000 0.212 38 A C 2.295 179.757 177.584 -0.203 0.000 1.199 38 A CA 1.064 53.019 52.037 -0.137 0.000 0.613 38 A CB -0.941 18.040 19.000 -0.032 0.000 0.846 38 A HN 0.336 nan 8.150 nan 0.000 0.446 39 L N -1.002 120.049 121.223 -0.287 0.000 1.990 39 L HA -0.281 4.066 4.340 0.012 0.000 0.213 39 L C 2.860 179.608 176.870 -0.203 0.000 1.072 39 L CA 2.308 56.986 54.840 -0.270 0.000 0.755 39 L CB -0.597 41.224 42.059 -0.397 0.000 0.889 39 L HN 0.595 nan 8.230 nan 0.000 0.432 40 M N -0.060 119.400 119.600 -0.233 0.000 2.073 40 M HA -0.279 4.208 4.480 0.012 0.000 0.258 40 M C 1.876 178.081 176.300 -0.159 0.000 1.070 40 M CA 1.995 57.188 55.300 -0.179 0.000 1.103 40 M CB -0.250 32.243 32.600 -0.178 0.000 1.321 40 M HN 0.254 nan 8.290 nan 0.000 0.405 41 N N -0.434 118.119 118.700 -0.245 0.000 2.494 41 N HA -0.085 4.662 4.740 0.012 0.000 0.182 41 N C 1.128 176.552 175.510 -0.143 0.000 1.076 41 N CA 0.818 53.731 53.050 -0.228 0.000 0.908 41 N CB 0.070 38.319 38.487 -0.396 0.000 0.967 41 N HN 0.648 nan 8.380 nan 0.000 0.449 42 Q N -0.578 119.148 119.800 -0.123 0.000 2.352 42 Q HA 0.137 4.484 4.340 0.012 0.000 0.212 42 Q C 0.502 176.475 176.000 -0.044 0.000 0.888 42 Q CA 0.016 55.774 55.803 -0.075 0.000 0.934 42 Q CB 0.804 29.498 28.738 -0.072 0.000 1.093 42 Q HN 0.262 nan 8.270 nan 0.000 0.523 43 G N 1.679 110.450 108.800 -0.048 0.000 2.272 43 G HA2 -0.268 3.700 3.960 0.012 0.000 0.280 43 G HA3 -0.268 3.700 3.960 0.012 0.000 0.280 43 G C 0.411 175.315 174.900 0.007 0.000 1.067 43 G CA 0.356 45.444 45.100 -0.021 0.000 0.902 43 G HN 0.346 nan 8.290 nan 0.000 0.500 44 I N 0.050 120.615 120.570 -0.009 0.000 2.385 44 I HA 0.333 4.511 4.170 0.012 0.000 0.244 44 I C 1.940 178.077 176.117 0.034 0.000 1.089 44 I CA 1.366 62.687 61.300 0.034 0.000 1.410 44 I CB -0.103 37.893 38.000 -0.007 0.000 1.117 44 I HN 0.480 nan 8.210 nan 0.000 0.429 45 A N -0.049 122.762 122.820 -0.015 0.000 2.288 45 A HA 0.332 4.660 4.320 0.012 0.000 0.328 45 A C -0.033 177.543 177.584 -0.013 0.000 1.123 45 A CA -0.460 51.575 52.037 -0.004 0.000 0.861 45 A CB 0.682 19.671 19.000 -0.018 0.000 1.272 45 A HN 0.121 nan 8.150 nan 0.000 0.490 46 D N -0.007 120.389 120.400 -0.008 0.000 2.165 46 D HA 0.054 4.702 4.640 0.012 0.000 0.213 46 D C 0.088 176.378 176.300 -0.016 0.000 0.983 46 D CA 1.317 55.310 54.000 -0.012 0.000 0.881 46 D CB 0.000 40.795 40.800 -0.009 0.000 1.028 46 D HN 0.700 nan 8.370 nan 0.000 0.457 47 E N 0.208 120.399 120.200 -0.014 0.000 2.204 47 E HA 0.581 4.938 4.350 0.012 0.000 0.276 47 E C -0.401 176.186 176.600 -0.022 0.000 0.974 47 E CA -0.354 56.036 56.400 -0.017 0.000 0.815 47 E CB 2.509 32.201 29.700 -0.014 0.000 1.119 47 E HN 0.092 nan 8.360 nan 0.000 0.393 48 I N 2.411 122.965 120.570 -0.028 0.000 2.531 48 I HA 0.189 4.366 4.170 0.012 0.000 0.283 48 I C -0.950 175.155 176.117 -0.021 0.000 1.083 48 I CA -0.786 60.492 61.300 -0.037 0.000 1.071 48 I CB 1.742 39.690 38.000 -0.088 0.000 1.210 48 I HN 0.201 nan 8.210 nan 0.000 0.450 49 V N 6.363 126.267 119.914 -0.016 0.000 2.532 49 V HA 0.515 4.642 4.120 0.012 0.000 0.295 49 V C -0.433 175.657 176.094 -0.007 0.000 1.041 49 V CA -0.728 61.559 62.300 -0.021 0.000 0.926 49 V CB 2.229 34.021 31.823 -0.052 0.000 0.992 49 V HN 0.453 nan 8.190 nan 0.000 0.457 50 L N 5.900 127.131 121.223 0.013 0.000 2.385 50 L HA 0.723 5.070 4.340 0.012 0.000 0.273 50 L C -0.941 175.930 176.870 0.002 0.000 0.990 50 L CA 0.043 54.906 54.840 0.038 0.000 0.821 50 L CB 1.471 43.593 42.059 0.106 0.000 1.279 50 L HN 0.578 nan 8.230 nan 0.000 0.412 51 I N 4.443 124.981 120.570 -0.054 0.000 2.499 51 I HA 0.485 4.662 4.170 0.012 0.000 0.288 51 I C -1.437 174.623 176.117 -0.094 0.000 1.048 51 I CA -0.513 60.703 61.300 -0.139 0.000 1.062 51 I CB 2.055 39.852 38.000 -0.339 0.000 1.238 51 I HN 0.578 nan 8.210 nan 0.000 0.426 52 D N 3.924 124.283 120.400 -0.068 0.000 2.753 52 D HA 0.413 5.060 4.640 0.012 0.000 0.224 52 D C 0.013 176.299 176.300 -0.024 0.000 1.213 52 D CA -0.430 53.551 54.000 -0.032 0.000 0.833 52 D CB 2.669 43.462 40.800 -0.011 0.000 1.607 52 D HN 0.562 nan 8.370 nan 0.000 0.463 53 A N 2.730 125.548 122.820 -0.003 0.000 2.235 53 A HA -0.027 4.300 4.320 0.012 0.000 0.208 53 A C 0.883 178.472 177.584 0.008 0.000 1.172 53 A CA 0.362 52.406 52.037 0.012 0.000 0.786 53 A CB -0.411 18.606 19.000 0.029 0.000 0.804 53 A HN 0.335 nan 8.150 nan 0.000 0.479 54 N N 0.258 118.958 118.700 -0.001 0.000 3.012 54 N HA 0.147 4.895 4.740 0.012 0.000 0.270 54 N C 0.442 175.941 175.510 -0.017 0.000 1.469 54 N CA -0.162 52.882 53.050 -0.009 0.000 0.928 54 N CB 0.670 39.149 38.487 -0.012 0.000 1.219 54 N HN 0.211 nan 8.380 nan 0.000 0.492 55 E N 0.838 121.034 120.200 -0.006 0.000 2.273 55 E HA -0.171 4.186 4.350 0.012 0.000 0.198 55 E C 1.139 177.708 176.600 -0.051 0.000 1.002 55 E CA 1.805 58.210 56.400 0.007 0.000 0.828 55 E CB 0.056 29.781 29.700 0.041 0.000 0.747 55 E HN 0.578 nan 8.360 nan 0.000 0.491 56 S N -0.411 115.247 115.700 -0.071 0.000 2.383 56 S HA -0.137 4.341 4.470 0.012 0.000 0.227 56 S C 1.949 176.466 174.600 -0.138 0.000 1.026 56 S CA 1.115 59.244 58.200 -0.118 0.000 0.981 56 S CB -0.329 62.815 63.200 -0.094 0.000 0.818 56 S HN 0.110 nan 8.310 nan 0.000 0.472 57 K N 2.540 122.878 120.400 -0.104 0.000 2.057 57 K HA 0.164 4.491 4.320 0.012 0.000 0.207 57 K C 2.121 178.655 176.600 -0.110 0.000 1.049 57 K CA 1.457 57.678 56.287 -0.112 0.000 0.931 57 K CB -1.042 31.409 32.500 -0.083 0.000 0.714 57 K HN 0.396 nan 8.250 nan 0.000 0.440 58 A N 0.143 122.925 122.820 -0.062 0.000 1.968 58 A HA -0.023 4.304 4.320 0.012 0.000 0.217 58 A C 2.206 179.772 177.584 -0.030 0.000 1.169 58 A CA 1.322 53.359 52.037 -0.000 0.000 0.638 58 A CB -0.544 18.503 19.000 0.077 0.000 0.812 58 A HN 0.311 nan 8.150 nan 0.000 0.446 59 I N -0.094 120.351 120.570 -0.209 0.000 2.127 59 I HA -0.218 3.959 4.170 0.012 0.000 0.241 59 I C 2.708 178.603 176.117 -0.370 0.000 1.075 59 I CA 1.447 62.411 61.300 -0.561 0.000 1.334 59 I CB -0.504 37.040 38.000 -0.759 0.000 1.040 59 I HN 0.366 nan 8.210 nan 0.000 0.405 60 G N -0.201 108.426 108.800 -0.288 0.000 2.418 60 G HA2 -0.223 3.744 3.960 0.012 0.000 0.217 60 G HA3 -0.223 3.744 3.960 0.012 0.000 0.217 60 G C 1.357 176.073 174.900 -0.306 0.000 1.158 60 G CA 0.924 45.862 45.100 -0.270 0.000 0.771 60 G HN 0.281 nan 8.290 nan 0.000 0.545 61 D N 0.783 121.007 120.400 -0.292 0.000 2.162 61 D HA 0.043 4.690 4.640 0.012 0.000 0.203 61 D C 2.825 178.928 176.300 -0.330 0.000 0.967 61 D CA 0.955 54.676 54.000 -0.466 0.000 0.840 61 D CB -0.236 40.376 40.800 -0.314 0.000 0.972 61 D HN 0.278 nan 8.370 nan 0.000 0.482 62 A N 0.504 123.295 122.820 -0.049 0.000 2.019 62 A HA -0.158 4.169 4.320 0.012 0.000 0.219 62 A C 2.189 179.763 177.584 -0.018 0.000 1.164 62 A CA 1.164 53.283 52.037 0.137 0.000 0.644 62 A CB -0.419 18.737 19.000 0.259 0.000 0.805 62 A HN 0.161 nan 8.150 nan 0.000 0.449 63 M N -1.327 118.138 119.600 -0.226 0.000 2.134 63 M HA -0.081 4.406 4.480 0.012 0.000 0.262 63 M C 1.967 177.879 176.300 -0.647 0.000 1.076 63 M CA 1.662 56.722 55.300 -0.400 0.000 1.143 63 M CB -0.418 31.935 32.600 -0.412 0.000 1.346 63 M HN 0.322 nan 8.290 nan 0.000 0.421 64 D N 0.352 120.431 120.400 -0.535 0.000 2.133 64 D HA -0.182 4.465 4.640 0.012 0.000 0.192 64 D C 1.685 177.815 176.300 -0.283 0.000 1.001 64 D CA 1.756 55.470 54.000 -0.476 0.000 0.844 64 D CB -0.137 40.330 40.800 -0.555 0.000 0.944 64 D HN 0.319 nan 8.370 nan 0.000 0.447 65 F N 0.156 120.050 119.950 -0.094 0.000 2.113 65 F HA -0.123 4.413 4.527 0.016 0.000 0.297 65 F C 2.463 178.298 175.800 0.059 0.000 1.103 65 F CA 0.658 58.674 58.000 0.027 0.000 1.248 65 F CB -0.312 38.714 39.000 0.042 0.000 0.999 65 F HN -0.054 nan 8.300 nan 0.000 0.475 66 N N -0.147 118.673 118.700 0.200 0.000 2.149 66 N HA -0.179 4.568 4.740 0.012 0.000 0.188 66 N C 1.480 177.161 175.510 0.286 0.000 1.019 66 N CA 1.428 54.600 53.050 0.202 0.000 0.857 66 N CB -0.755 37.846 38.487 0.191 0.000 0.997 66 N HN 0.508 nan 8.380 nan 0.000 0.426 67 H N -1.386 117.750 119.070 0.110 0.000 2.423 67 H HA 0.061 4.624 4.556 0.011 0.000 0.297 67 H C 1.564 176.990 175.328 0.163 0.000 1.075 67 H CA 0.769 56.877 56.048 0.100 0.000 1.342 67 H CB 0.127 29.934 29.762 0.075 0.000 1.395 67 H HN 0.217 nan 8.280 nan 0.000 0.530 68 G N 0.542 109.567 108.800 0.375 0.000 3.337 68 G HA2 -0.050 3.917 3.960 0.012 0.000 0.246 68 G HA3 -0.050 3.917 3.960 0.012 0.000 0.246 68 G C 1.352 176.511 174.900 0.431 0.000 1.131 68 G CA -0.368 45.055 45.100 0.539 0.000 0.773 68 G HN 0.227 nan 8.290 nan 0.000 0.544 69 K N 0.564 121.110 120.400 0.244 0.000 2.113 69 K HA -0.113 4.214 4.320 0.012 0.000 0.208 69 K C 2.144 178.787 176.600 0.070 0.000 1.047 69 K CA 1.407 57.786 56.287 0.154 0.000 0.928 69 K CB -0.219 32.351 32.500 0.116 0.000 0.716 69 K HN 0.131 nan 8.250 nan 0.000 0.446 70 V N 1.060 120.938 119.914 -0.061 0.000 2.546 70 V HA -0.236 3.891 4.120 0.012 0.000 0.254 70 V C 1.850 177.823 176.094 -0.201 0.000 1.076 70 V CA 1.830 63.997 62.300 -0.221 0.000 1.087 70 V CB -0.573 30.965 31.823 -0.475 0.000 0.674 70 V HN 0.303 nan 8.190 nan 0.000 0.470 71 F N -0.604 119.374 119.950 0.047 0.000 2.664 71 F HA 0.334 4.864 4.527 0.004 0.000 0.296 71 F C 1.498 177.313 175.800 0.025 0.000 1.125 71 F CA 0.182 58.206 58.000 0.040 0.000 1.444 71 F CB -0.039 38.996 39.000 0.058 0.000 1.114 71 F HN 0.156 nan 8.300 nan 0.000 0.576 72 A N 0.344 123.270 122.820 0.177 0.000 2.580 72 A HA 0.548 4.876 4.320 0.012 0.000 0.275 72 A C -1.950 175.663 177.584 0.048 0.000 1.321 72 A CA -0.965 51.124 52.037 0.087 0.000 0.924 72 A CB -0.683 18.354 19.000 0.062 0.000 1.512 72 A HN -0.037 nan 8.150 nan 0.000 0.492 73 P HA 0.291 nan 4.420 nan 0.000 0.231 73 P C -1.387 175.915 177.300 0.004 0.000 1.833 73 P CA -0.259 62.848 63.100 0.012 0.000 1.023 73 P CB 0.112 31.817 31.700 0.009 0.000 1.643 74 K N 0.042 120.445 120.400 0.005 0.000 4.290 74 K HA -0.030 4.297 4.320 0.012 0.000 0.551 74 K C -2.776 173.822 176.600 -0.003 0.000 1.169 74 K CA 0.155 56.443 56.287 0.001 0.000 1.215 74 K CB -1.589 30.910 32.500 -0.002 0.000 1.818 74 K HN 0.316 nan 8.250 nan 0.000 0.392 75 P HA 0.635 nan 4.420 nan 0.000 0.300 75 P C -0.926 176.374 177.300 -0.000 0.000 1.306 75 P CA -0.819 62.274 63.100 -0.012 0.000 1.113 75 P CB 1.932 33.612 31.700 -0.033 0.000 1.615 76 V N 0.447 120.359 119.914 -0.003 0.000 2.628 76 V HA 0.455 4.582 4.120 0.012 0.000 0.306 76 V C -0.418 175.682 176.094 0.011 0.000 1.045 76 V CA -0.343 61.963 62.300 0.011 0.000 0.905 76 V CB 1.921 33.746 31.823 0.004 0.000 0.997 76 V HN 0.548 nan 8.190 nan 0.000 0.436 77 D N 2.962 123.383 120.400 0.035 0.000 2.433 77 D HA 0.736 5.383 4.640 0.012 0.000 0.236 77 D C -1.121 175.225 176.300 0.077 0.000 1.026 77 D CA -0.204 53.827 54.000 0.053 0.000 0.884 77 D CB 2.880 43.745 40.800 0.109 0.000 1.384 77 D HN 0.298 nan 8.370 nan 0.000 0.477 78 I N 0.868 121.484 120.570 0.078 0.000 2.775 78 I HA 0.291 4.469 4.170 0.012 0.000 0.295 78 I C -0.825 175.352 176.117 0.100 0.000 1.287 78 I CA -0.988 60.330 61.300 0.029 0.000 1.029 78 I CB 2.023 39.966 38.000 -0.096 0.000 1.282 78 I HN 0.451 nan 8.210 nan 0.000 0.426 83 Y N 0.710 120.983 120.300 -0.045 0.000 2.639 83 Y HA 0.032 4.589 4.550 0.012 0.000 0.297 83 Y C 1.058 176.934 175.900 -0.040 0.000 1.151 83 Y CA 0.787 58.856 58.100 -0.051 0.000 1.335 83 Y CB -0.206 38.225 38.460 -0.048 0.000 0.994 83 Y HN 0.158 nan 8.280 nan 0.000 0.548 84 D N -0.239 120.211 120.400 0.083 0.000 2.371 84 D HA -0.108 4.539 4.640 0.012 0.000 0.234 84 D C 1.125 177.434 176.300 0.016 0.000 1.049 84 D CA 0.688 54.715 54.000 0.045 0.000 0.907 84 D CB -0.088 40.726 40.800 0.022 0.000 0.891 84 D HN 0.365 nan 8.370 nan 0.000 0.531 85 D N -0.797 119.604 120.400 0.001 0.000 2.366 85 D HA 0.019 4.666 4.640 0.012 0.000 0.205 85 D C 0.261 176.566 176.300 0.009 0.000 1.022 85 D CA 0.236 54.221 54.000 -0.024 0.000 0.868 85 D CB 0.330 41.085 40.800 -0.074 0.000 0.953 85 D HN 0.198 nan 8.370 nan 0.000 0.514 86 C N 2.894 122.216 119.300 0.036 0.000 3.057 86 C HA 0.195 4.663 4.460 0.012 0.000 0.563 86 C C 1.836 176.931 174.990 0.175 0.000 1.129 86 C CA -0.578 58.483 59.018 0.072 0.000 1.284 86 C CB -1.831 25.894 27.740 -0.024 0.000 1.532 86 C HN 0.300 nan 8.230 nan 0.000 0.631 87 R N 0.542 121.114 120.500 0.121 0.000 1.906 87 R HA 0.231 4.579 4.340 0.012 0.000 0.186 87 R C 0.525 176.874 176.300 0.081 0.000 1.615 87 R CA 0.373 56.524 56.100 0.085 0.000 1.265 87 R CB -0.193 30.131 30.300 0.040 0.000 0.976 87 R HN 0.181 nan 8.270 nan 0.000 0.487 88 D N 0.536 120.967 120.400 0.051 0.000 2.895 88 D HA 0.326 4.973 4.640 0.012 0.000 0.258 88 D C -1.170 175.159 176.300 0.048 0.000 1.311 88 D CA -0.305 53.713 54.000 0.029 0.000 0.843 88 D CB 0.697 41.500 40.800 0.005 0.000 1.055 88 D HN 0.557 nan 8.370 nan 0.000 0.486 89 A N 0.822 123.709 122.820 0.112 0.000 2.410 89 A HA 0.152 4.479 4.320 0.012 0.000 0.292 89 A C 1.043 178.748 177.584 0.202 0.000 1.232 89 A CA -0.279 51.849 52.037 0.152 0.000 0.893 89 A CB 0.258 19.376 19.000 0.196 0.000 1.131 89 A HN 0.205 nan 8.150 nan 0.000 0.530 90 D N 0.833 121.300 120.400 0.112 0.000 2.123 90 D HA 0.012 4.660 4.640 0.012 0.000 0.196 90 D C 0.310 176.689 176.300 0.131 0.000 0.992 90 D CA 1.696 55.744 54.000 0.079 0.000 0.833 90 D CB 0.017 40.849 40.800 0.054 0.000 0.954 90 D HN 0.464 nan 8.370 nan 0.000 0.455 91 L N -0.381 120.935 121.223 0.155 0.000 2.493 91 L HA 0.417 4.764 4.340 0.012 0.000 0.265 91 L C -1.733 175.152 176.870 0.025 0.000 0.954 91 L CA -0.772 54.143 54.840 0.125 0.000 0.844 91 L CB 2.346 44.468 42.059 0.105 0.000 1.302 91 L HN -0.295 nan 8.230 nan 0.000 0.405 92 V N 5.642 125.478 119.914 -0.130 0.000 2.313 92 V HA 0.456 4.583 4.120 0.012 0.000 0.278 92 V C -0.357 175.680 176.094 -0.096 0.000 1.017 92 V CA -0.658 61.487 62.300 -0.258 0.000 0.823 92 V CB 1.561 32.950 31.823 -0.724 0.000 1.010 92 V HN 0.522 nan 8.190 nan 0.000 0.443 93 V N 6.827 126.718 119.914 -0.038 0.000 2.406 93 V HA 0.421 4.548 4.120 0.012 0.000 0.272 93 V C 0.102 176.179 176.094 -0.027 0.000 1.043 93 V CA -0.211 62.055 62.300 -0.056 0.000 0.915 93 V CB 1.481 33.184 31.823 -0.199 0.000 0.988 93 V HN 0.680 nan 8.190 nan 0.000 0.466 94 I N 4.744 125.333 120.570 0.032 0.000 2.347 94 I HA 0.229 4.407 4.170 0.012 0.000 0.283 94 I C 0.448 176.609 176.117 0.073 0.000 1.058 94 I CA -0.073 61.239 61.300 0.021 0.000 1.202 94 I CB 0.970 38.949 38.000 -0.036 0.000 1.386 94 I HN 0.649 nan 8.210 nan 0.000 0.475 95 C N 4.774 124.094 119.300 0.034 0.000 2.754 95 C HA 0.422 4.889 4.460 0.012 0.000 0.276 95 C C 1.514 176.556 174.990 0.086 0.000 1.264 95 C CA -0.352 58.702 59.018 0.059 0.000 1.700 95 C CB -1.336 26.420 27.740 0.026 0.000 1.885 95 C HN 0.763 nan 8.230 nan 0.000 0.607 96 A N 0.530 123.394 122.820 0.073 0.000 2.271 96 A HA 0.759 5.086 4.320 0.012 0.000 0.288 96 A C 0.433 178.136 177.584 0.199 0.000 1.094 96 A CA 0.637 52.724 52.037 0.084 0.000 0.828 96 A CB 0.021 19.018 19.000 -0.005 0.000 1.091 96 A HN 1.100 nan 8.150 nan 0.000 0.493 97 G N -1.732 107.164 108.800 0.159 0.000 2.335 97 G HA2 0.563 4.531 3.960 0.012 0.000 0.592 97 G HA3 0.563 4.531 3.960 0.012 0.000 0.592 97 G C -0.128 174.841 174.900 0.115 0.000 1.442 97 G CA -0.120 45.087 45.100 0.178 0.000 0.976 97 G HN 2.024 nan 8.290 nan 0.000 0.652 98 A N 0.452 123.329 122.820 0.096 0.000 2.325 98 A HA 0.658 4.986 4.320 0.012 0.000 0.283 98 A C 0.830 178.446 177.584 0.052 0.000 1.211 98 A CA 1.169 53.245 52.037 0.065 0.000 0.850 98 A CB 0.156 19.189 19.000 0.054 0.000 1.122 98 A HN 1.275 nan 8.150 nan 0.000 0.515 109 L N 0.114 121.340 121.223 0.005 0.000 2.276 109 L HA 0.128 4.475 4.340 0.012 0.000 0.194 109 L C 2.110 178.975 176.870 -0.009 0.000 1.099 109 L CA 0.373 55.215 54.840 0.003 0.000 0.800 109 L CB -0.146 41.911 42.059 -0.003 0.000 0.994 109 L HN -0.073 nan 8.230 nan 0.000 0.475 110 V N 0.944 120.848 119.914 -0.017 0.000 2.317 110 V HA -0.327 3.800 4.120 0.012 0.000 0.251 110 V C 1.504 177.582 176.094 -0.026 0.000 1.065 110 V CA 2.291 64.573 62.300 -0.031 0.000 1.049 110 V CB -0.714 31.101 31.823 -0.014 0.000 0.651 110 V HN 0.668 nan 8.190 nan 0.000 0.450 111 D N -1.378 119.019 120.400 -0.005 0.000 2.388 111 D HA 0.016 4.663 4.640 0.012 0.000 0.221 111 D C 1.518 177.821 176.300 0.005 0.000 1.133 111 D CA 0.039 54.036 54.000 -0.004 0.000 0.831 111 D CB 0.548 41.353 40.800 0.009 0.000 0.962 111 D HN 0.424 nan 8.370 nan 0.000 0.502 112 K N 0.795 121.201 120.400 0.011 0.000 2.306 112 K HA 0.097 4.424 4.320 0.012 0.000 0.200 112 K C 1.649 178.279 176.600 0.050 0.000 1.083 112 K CA 0.175 56.477 56.287 0.025 0.000 0.959 112 K CB 0.434 32.949 32.500 0.026 0.000 0.994 112 K HN -0.103 nan 8.250 nan 0.000 0.492 113 N N 0.454 119.178 118.700 0.040 0.000 2.109 113 N HA -0.011 4.736 4.740 0.012 0.000 0.188 113 N C 1.597 177.162 175.510 0.090 0.000 1.034 113 N CA 1.100 54.189 53.050 0.065 0.000 0.846 113 N CB 0.066 38.538 38.487 -0.026 0.000 1.010 113 N HN 0.063 nan 8.380 nan 0.000 0.425 114 I N 0.936 121.506 120.570 0.000 0.000 2.623 114 I HA -0.258 3.919 4.170 0.012 0.000 0.261 114 I C 2.053 178.272 176.117 0.170 0.000 1.204 114 I CA 0.533 61.870 61.300 0.062 0.000 1.444 114 I CB -0.211 37.725 38.000 -0.107 0.000 1.094 114 I HN 0.248 nan 8.210 nan 0.000 0.451 115 A N 0.646 123.521 122.820 0.092 0.000 1.911 115 A HA 0.037 4.364 4.320 0.012 0.000 0.212 115 A C 2.208 179.819 177.584 0.045 0.000 1.189 115 A CA 0.517 52.572 52.037 0.030 0.000 0.639 115 A CB -0.317 18.690 19.000 0.012 0.000 0.839 115 A HN 0.272 nan 8.150 nan 0.000 0.449 116 I N -1.481 119.160 120.570 0.119 0.000 2.163 116 I HA -0.211 3.966 4.170 0.012 0.000 0.240 116 I C 2.211 178.401 176.117 0.121 0.000 1.081 116 I CA 1.321 62.692 61.300 0.120 0.000 1.353 116 I CB -0.417 37.687 38.000 0.173 0.000 1.054 116 I HN 0.251 nan 8.210 nan 0.000 0.407 117 F N 1.165 121.134 119.950 0.032 0.000 2.161 117 F HA -0.235 4.299 4.527 0.011 0.000 0.300 117 F C 2.683 178.497 175.800 0.023 0.000 1.089 117 F CA 1.568 59.613 58.000 0.076 0.000 1.282 117 F CB -0.719 38.371 39.000 0.151 0.000 1.010 117 F HN -0.026 nan 8.300 nan 0.000 0.485 118 R N 0.266 120.809 120.500 0.071 0.000 2.127 118 R HA -0.144 4.204 4.340 0.012 0.000 0.238 118 R C 1.922 178.023 176.300 -0.332 0.000 1.134 118 R CA 1.941 57.734 56.100 -0.512 0.000 0.975 118 R CB -0.435 29.456 30.300 -0.681 0.000 0.865 118 R HN 0.179 nan 8.270 nan 0.000 0.447 119 S N -0.349 115.241 115.700 -0.182 0.000 2.458 119 S HA 0.100 4.577 4.470 0.012 0.000 0.223 119 S C 1.819 176.282 174.600 -0.229 0.000 1.019 119 S CA 0.661 58.746 58.200 -0.191 0.000 0.937 119 S CB -0.017 63.104 63.200 -0.131 0.000 0.788 119 S HN 0.248 nan 8.310 nan 0.000 0.511 120 I N 1.645 122.092 120.570 -0.205 0.000 2.163 120 I HA -0.125 4.052 4.170 0.012 0.000 0.240 120 I C 2.162 178.144 176.117 -0.225 0.000 1.081 120 I CA 1.037 62.201 61.300 -0.227 0.000 1.353 120 I CB -0.541 37.310 38.000 -0.248 0.000 1.054 120 I HN 0.149 nan 8.210 nan 0.000 0.407 121 V N 0.669 120.497 119.914 -0.144 0.000 2.343 121 V HA -0.212 3.915 4.120 0.012 0.000 0.247 121 V C 2.463 178.510 176.094 -0.078 0.000 1.051 121 V CA 1.601 63.866 62.300 -0.057 0.000 1.036 121 V CB -0.776 31.022 31.823 -0.041 0.000 0.654 121 V HN 0.396 nan 8.190 nan 0.000 0.451 122 E N 0.811 120.914 120.200 -0.162 0.000 2.058 122 E HA -0.182 4.176 4.350 0.012 0.000 0.194 122 E C 2.411 178.909 176.600 -0.170 0.000 0.997 122 E CA 1.845 58.149 56.400 -0.160 0.000 0.801 122 E CB -0.414 29.168 29.700 -0.198 0.000 0.746 122 E HN 0.615 nan 8.360 nan 0.000 0.450 123 S N 0.848 116.364 115.700 -0.306 0.000 2.453 123 S HA -0.080 4.397 4.470 0.012 0.000 0.231 123 S C 2.260 176.648 174.600 -0.353 0.000 1.005 123 S CA 0.967 58.903 58.200 -0.440 0.000 0.949 123 S CB -0.112 62.541 63.200 -0.912 0.000 0.774 123 S HN 0.304 nan 8.310 nan 0.000 0.510 124 V N -1.086 118.694 119.914 -0.223 0.000 2.951 124 V HA 0.092 4.220 4.120 0.012 0.000 0.255 124 V C 1.798 177.932 176.094 0.066 0.000 1.088 124 V CA 0.885 63.155 62.300 -0.050 0.000 1.109 124 V CB -0.656 31.101 31.823 -0.109 0.000 0.724 124 V HN 0.315 nan 8.190 nan 0.000 0.471 125 M N 0.989 120.633 119.600 0.072 0.000 2.216 125 M HA 0.157 4.645 4.480 0.012 0.000 0.264 125 M C 2.653 179.009 176.300 0.092 0.000 1.080 125 M CA 1.828 57.224 55.300 0.159 0.000 1.153 125 M CB -1.181 31.513 32.600 0.156 0.000 1.356 125 M HN 0.492 nan 8.290 nan 0.000 0.432 126 A N 1.310 124.144 122.820 0.022 0.000 1.985 126 A HA -0.208 4.119 4.320 0.012 0.000 0.223 126 A C 2.063 179.671 177.584 0.039 0.000 1.189 126 A CA 2.487 54.530 52.037 0.010 0.000 0.658 126 A CB -1.164 17.818 19.000 -0.030 0.000 0.820 126 A HN 0.642 nan 8.150 nan 0.000 0.464 127 S N -1.014 114.724 115.700 0.063 0.000 2.743 127 S HA 0.415 4.892 4.470 0.012 0.000 0.230 127 S C 1.022 175.680 174.600 0.098 0.000 0.950 127 S CA 0.541 58.786 58.200 0.075 0.000 0.976 127 S CB -0.894 62.359 63.200 0.088 0.000 0.779 127 S HN 1.968 nan 8.310 nan 0.000 0.487 128 G N 1.796 110.657 108.800 0.102 0.000 2.363 128 G HA2 -0.291 3.677 3.960 0.012 0.000 0.286 128 G HA3 -0.291 3.677 3.960 0.012 0.000 0.286 128 G C -0.346 174.633 174.900 0.132 0.000 0.975 128 G CA -0.140 45.019 45.100 0.098 0.000 1.309 128 G HN 0.667 nan 8.290 nan 0.000 0.491 129 F N 0.220 120.187 119.950 0.028 0.000 2.471 129 F HA 0.453 4.987 4.527 0.010 0.000 0.353 129 F C 1.276 177.090 175.800 0.023 0.000 1.113 129 F CA -0.188 57.819 58.000 0.011 0.000 1.262 129 F CB 0.907 39.906 39.000 -0.002 0.000 1.146 129 F HN 0.321 nan 8.300 nan 0.000 0.578 130 Q N 3.466 122.858 119.800 -0.679 0.000 2.316 130 Q HA 0.215 4.563 4.340 0.012 0.000 0.235 130 Q C 1.293 176.827 176.000 -0.776 0.000 0.863 130 Q CA 0.168 55.650 55.803 -0.536 0.000 0.939 130 Q CB 0.770 29.326 28.738 -0.303 0.000 1.108 130 Q HN 0.937 nan 8.270 nan 0.000 0.522 131 G N 0.832 108.671 108.800 -1.602 0.000 2.441 131 G HA2 0.292 4.259 3.960 0.012 0.000 0.258 131 G HA3 0.292 4.259 3.960 0.012 0.000 0.258 131 G C -0.327 174.327 174.900 -0.410 0.000 1.487 131 G CA -0.356 44.137 45.100 -1.012 0.000 1.058 131 G HN 0.059 nan 8.290 nan 0.000 0.552 132 L N -0.701 120.578 121.223 0.094 0.000 2.362 132 L HA 0.463 4.811 4.340 0.012 0.000 0.271 132 L C -1.187 175.798 176.870 0.192 0.000 1.002 132 L CA -0.600 54.361 54.840 0.201 0.000 0.818 132 L CB 2.247 44.383 42.059 0.128 0.000 1.298 132 L HN 0.276 nan 8.230 nan 0.000 0.420 133 F N 3.058 123.178 119.950 0.283 0.000 2.420 133 F HA 0.464 4.999 4.527 0.013 0.000 0.342 133 F C -0.045 175.833 175.800 0.129 0.000 1.113 133 F CA -0.448 57.665 58.000 0.188 0.000 1.059 133 F CB 1.616 40.724 39.000 0.180 0.000 1.128 133 F HN 0.188 nan 8.300 nan 0.000 0.475 134 L N 5.165 126.527 121.223 0.231 0.000 2.342 134 L HA 0.686 5.033 4.340 0.012 0.000 0.276 134 L C -1.492 175.453 176.870 0.125 0.000 0.997 134 L CA -0.453 54.473 54.840 0.143 0.000 0.838 134 L CB 1.290 43.393 42.059 0.075 0.000 1.224 134 L HN 0.324 nan 8.230 nan 0.000 0.416 135 V N 5.460 125.461 119.914 0.146 0.000 2.350 135 V HA 0.542 4.669 4.120 0.012 0.000 0.276 135 V C 0.991 177.133 176.094 0.081 0.000 1.028 135 V CA 0.269 62.668 62.300 0.166 0.000 0.860 135 V CB 0.968 32.923 31.823 0.221 0.000 0.990 135 V HN 0.938 nan 8.190 nan 0.000 0.453 136 A N 3.338 126.203 122.820 0.075 0.000 2.348 136 A HA 0.254 4.581 4.320 0.012 0.000 0.224 136 A C 1.036 178.660 177.584 0.065 0.000 1.227 136 A CA 0.068 52.121 52.037 0.026 0.000 0.885 136 A CB 0.046 19.037 19.000 -0.015 0.000 0.933 136 A HN 0.649 nan 8.150 nan 0.000 0.506 137 T N 2.355 116.984 114.554 0.125 0.000 2.749 137 T HA 0.263 4.620 4.350 0.012 0.000 0.295 137 T C -0.011 174.709 174.700 0.034 0.000 0.936 137 T CA -0.388 61.782 62.100 0.116 0.000 1.060 137 T CB 0.272 69.302 68.868 0.268 0.000 0.904 137 T HN 0.507 nan 8.240 nan 0.000 0.500 138 N N 4.071 122.802 118.700 0.052 0.000 2.374 138 N HA 0.171 4.918 4.740 0.012 0.000 0.241 138 N C -2.514 172.982 175.510 -0.024 0.000 1.262 138 N CA -0.995 52.078 53.050 0.038 0.000 0.880 138 N CB 0.170 38.692 38.487 0.058 0.000 1.105 138 N HN 0.340 nan 8.380 nan 0.000 0.438 139 P HA 0.022 nan 4.420 nan 0.000 0.274 139 P C 0.687 177.965 177.300 -0.038 0.000 1.470 139 P CA -0.206 62.881 63.100 -0.022 0.000 1.001 139 P CB 0.936 32.613 31.700 -0.039 0.000 1.332 140 V N 3.563 123.479 119.914 0.003 0.000 2.287 140 V HA -0.301 3.826 4.120 0.012 0.000 0.248 140 V C 1.335 177.404 176.094 -0.041 0.000 1.053 140 V CA 2.394 64.674 62.300 -0.033 0.000 1.027 140 V CB -0.897 30.922 31.823 -0.006 0.000 0.646 140 V HN 0.285 nan 8.190 nan 0.000 0.447 141 D N -0.253 120.149 120.400 0.003 0.000 2.218 141 D HA -0.117 4.530 4.640 0.012 0.000 0.204 141 D C 1.970 178.268 176.300 -0.004 0.000 0.976 141 D CA 1.765 55.777 54.000 0.021 0.000 0.853 141 D CB -0.140 40.677 40.800 0.029 0.000 0.939 141 D HN 0.563 nan 8.370 nan 0.000 0.481 142 I N 0.029 120.576 120.570 -0.037 0.000 2.333 142 I HA -0.142 4.035 4.170 0.012 0.000 0.246 142 I C 1.864 177.938 176.117 -0.071 0.000 1.106 142 I CA 0.668 61.948 61.300 -0.033 0.000 1.411 142 I CB -0.009 37.965 38.000 -0.044 0.000 1.082 142 I HN 0.028 nan 8.210 nan 0.000 0.420 143 L N 0.088 121.191 121.223 -0.201 0.000 2.465 143 L HA -0.106 4.241 4.340 0.012 0.000 0.224 143 L C 2.240 178.923 176.870 -0.312 0.000 1.145 143 L CA 0.879 55.470 54.840 -0.415 0.000 0.834 143 L CB -0.635 40.969 42.059 -0.758 0.000 0.944 143 L HN 0.255 nan 8.230 nan 0.000 0.451 144 T N -1.761 112.661 114.554 -0.220 0.000 2.978 144 T HA -0.159 4.198 4.350 0.012 0.000 0.262 144 T C 1.609 175.998 174.700 -0.517 0.000 1.063 144 T CA 0.685 62.605 62.100 -0.301 0.000 1.140 144 T CB -0.140 68.551 68.868 -0.294 0.000 0.886 144 T HN 0.321 nan 8.240 nan 0.000 0.470 145 Y N 2.018 122.029 120.300 -0.482 0.000 2.263 145 Y HA 0.183 4.740 4.550 0.012 0.000 0.292 145 Y C 2.403 178.274 175.900 -0.049 0.000 1.130 145 Y CA 0.717 58.677 58.100 -0.233 0.000 1.179 145 Y CB -0.425 38.083 38.460 0.081 0.000 0.998 145 Y HN 0.160 nan 8.280 nan 0.000 0.532 146 A N -0.895 121.875 122.820 -0.085 0.000 1.968 146 A HA -0.098 4.229 4.320 0.012 0.000 0.217 146 A C 2.180 179.334 177.584 -0.717 0.000 1.169 146 A CA 1.893 53.629 52.037 -0.501 0.000 0.638 146 A CB -1.165 17.478 19.000 -0.595 0.000 0.812 146 A HN 0.457 nan 8.150 nan 0.000 0.446 147 T N -1.460 112.906 114.554 -0.313 0.000 2.821 147 T HA -0.168 4.190 4.350 0.012 0.000 0.267 147 T C 1.452 176.027 174.700 -0.209 0.000 1.046 147 T CA 1.521 63.511 62.100 -0.183 0.000 1.139 147 T CB -0.274 68.542 68.868 -0.087 0.000 0.871 147 T HN 0.791 nan 8.240 nan 0.000 0.454 148 W N 2.272 123.359 121.300 -0.354 0.000 2.408 148 W HA 0.015 4.683 4.660 0.012 0.000 0.311 148 W C 1.914 178.297 176.519 -0.226 0.000 1.190 148 W CA 0.722 57.925 57.345 -0.237 0.000 1.321 148 W CB -0.229 29.138 29.460 -0.154 0.000 1.143 148 W HN -0.131 nan 8.180 nan 0.000 0.501 149 K N 0.177 120.178 120.400 -0.666 0.000 2.103 149 K HA -0.167 4.161 4.320 0.012 0.000 0.207 149 K C 1.730 178.204 176.600 -0.210 0.000 1.048 149 K CA 1.524 57.432 56.287 -0.632 0.000 0.930 149 K CB -1.143 31.102 32.500 -0.425 0.000 0.716 149 K HN 0.250 nan 8.250 nan 0.000 0.444 150 F N 0.423 120.244 119.950 -0.216 0.000 2.615 150 F HA 0.001 4.535 4.527 0.012 0.000 0.297 150 F C 2.370 178.070 175.800 -0.167 0.000 1.124 150 F CA 0.543 58.443 58.000 -0.167 0.000 1.451 150 F CB -0.772 38.147 39.000 -0.134 0.000 1.103 150 F HN -0.001 nan 8.300 nan 0.000 0.569 151 S N -1.552 114.141 115.700 -0.012 0.000 2.460 151 S HA 0.526 5.003 4.470 0.012 0.000 0.226 151 S C 1.898 176.508 174.600 0.017 0.000 1.057 151 S CA 0.650 58.853 58.200 0.004 0.000 0.948 151 S CB 0.349 63.509 63.200 -0.067 0.000 0.822 151 S HN 0.416 nan 8.310 nan 0.000 0.512 152 G N 1.515 110.280 108.800 -0.058 0.000 3.031 152 G HA2 -0.120 3.848 3.960 0.012 0.000 0.198 152 G HA3 -0.120 3.848 3.960 0.012 0.000 0.198 152 G C -0.053 174.845 174.900 -0.003 0.000 1.242 152 G CA -0.347 44.719 45.100 -0.056 0.000 0.878 152 G HN 0.438 nan 8.290 nan 0.000 0.493 153 L N 3.424 124.714 121.223 0.112 0.000 2.685 153 L HA 0.089 4.436 4.340 0.012 0.000 0.305 153 L C -1.407 175.653 176.870 0.317 0.000 1.258 153 L CA -0.516 54.445 54.840 0.203 0.000 0.876 153 L CB -0.270 41.957 42.059 0.279 0.000 1.124 153 L HN 0.211 nan 8.230 nan 0.000 0.507 154 P HA -0.101 nan 4.420 nan 0.000 0.266 154 P C 0.271 177.640 177.300 0.115 0.000 1.186 154 P CA 0.196 63.374 63.100 0.130 0.000 0.767 154 P CB 0.180 31.863 31.700 -0.028 0.000 0.820 155 H N 0.963 119.986 119.070 -0.079 0.000 2.562 155 H HA 0.074 4.637 4.556 0.012 0.000 0.274 155 H C -0.152 175.044 175.328 -0.219 0.000 1.038 155 H CA 0.522 56.253 56.048 -0.528 0.000 1.161 155 H CB -0.225 28.685 29.762 -1.420 0.000 1.318 155 H HN 0.386 nan 8.280 nan 0.000 0.617 156 E N 0.417 120.445 120.200 -0.287 0.000 2.498 156 E HA 0.154 4.512 4.350 0.012 0.000 0.203 156 E C 1.574 178.173 176.600 -0.000 0.000 1.013 156 E CA -0.155 56.150 56.400 -0.159 0.000 0.927 156 E CB 0.601 30.180 29.700 -0.202 0.000 1.012 156 E HN 0.237 nan 8.360 nan 0.000 0.482 157 R N 0.175 120.707 120.500 0.054 0.000 2.397 157 R HA 0.254 4.601 4.340 0.012 0.000 0.241 157 R C -0.346 176.116 176.300 0.269 0.000 0.914 157 R CA 0.155 56.339 56.100 0.139 0.000 1.071 157 R CB 1.263 31.639 30.300 0.126 0.000 1.116 157 R HN -0.042 nan 8.270 nan 0.000 0.524 158 V N 2.545 122.630 119.914 0.285 0.000 2.349 158 V HA 0.405 4.533 4.120 0.012 0.000 0.284 158 V C -0.063 176.225 176.094 0.323 0.000 1.014 158 V CA -0.526 61.979 62.300 0.342 0.000 0.826 158 V CB 1.670 33.690 31.823 0.328 0.000 1.009 158 V HN 0.014 nan 8.190 nan 0.000 0.431 159 I N 3.037 123.768 120.570 0.268 0.000 2.750 159 I HA 0.829 5.007 4.170 0.012 0.000 0.308 159 I C 0.701 176.920 176.117 0.171 0.000 1.016 159 I CA -0.447 60.986 61.300 0.222 0.000 1.098 159 I CB 2.245 40.342 38.000 0.162 0.000 1.279 159 I HN 0.658 nan 8.210 nan 0.000 0.454 160 G N 0.886 109.770 108.800 0.141 0.000 2.542 160 G HA2 0.317 4.285 3.960 0.012 0.000 0.311 160 G HA3 0.317 4.285 3.960 0.012 0.000 0.311 160 G C 0.270 175.193 174.900 0.039 0.000 1.298 160 G CA -0.259 44.888 45.100 0.079 0.000 0.973 160 G HN 0.583 nan 8.290 nan 0.000 0.487 161 S N 1.243 116.937 115.700 -0.009 0.000 2.402 161 S HA 0.012 4.489 4.470 0.012 0.000 0.233 161 S C 2.106 176.650 174.600 -0.094 0.000 1.030 161 S CA 2.253 60.417 58.200 -0.060 0.000 1.003 161 S CB -0.954 62.185 63.200 -0.102 0.000 0.813 161 S HN 2.211 nan 8.310 nan 0.000 0.477 162 G N 0.255 108.993 108.800 -0.103 0.000 2.602 162 G HA2 -0.401 3.566 3.960 0.012 0.000 0.306 162 G HA3 -0.401 3.566 3.960 0.012 0.000 0.306 162 G C 0.712 175.529 174.900 -0.137 0.000 1.301 162 G CA 1.382 46.432 45.100 -0.084 0.000 0.974 162 G HN 1.179 nan 8.290 nan 0.000 0.547 163 T N -0.868 113.669 114.554 -0.027 0.000 3.272 163 T HA 0.426 4.783 4.350 0.012 0.000 0.250 163 T C 2.198 176.910 174.700 0.020 0.000 1.082 163 T CA 0.883 63.000 62.100 0.028 0.000 0.968 163 T CB 0.073 68.971 68.868 0.049 0.000 1.015 163 T HN 0.635 nan 8.240 nan 0.000 0.563 164 I N 0.139 120.701 120.570 -0.013 0.000 2.315 164 I HA -0.138 4.039 4.170 0.012 0.000 0.251 164 I C 1.871 178.017 176.117 0.048 0.000 1.125 164 I CA 1.242 62.555 61.300 0.020 0.000 1.392 164 I CB 0.087 38.090 38.000 0.005 0.000 1.065 164 I HN 0.366 nan 8.210 nan 0.000 0.424 165 L N -0.729 120.514 121.223 0.034 0.000 2.515 165 L HA 0.106 4.453 4.340 0.012 0.000 0.223 165 L C 1.545 178.478 176.870 0.105 0.000 1.079 165 L CA 1.169 56.048 54.840 0.065 0.000 0.857 165 L CB -0.366 41.716 42.059 0.038 0.000 1.050 165 L HN 0.010 nan 8.230 nan 0.000 0.476 166 D N -0.249 120.218 120.400 0.113 0.000 2.097 166 D HA -0.184 4.463 4.640 0.012 0.000 0.195 166 D C 2.136 178.528 176.300 0.152 0.000 0.989 166 D CA 2.114 56.191 54.000 0.129 0.000 0.827 166 D CB -0.279 40.601 40.800 0.135 0.000 0.966 166 D HN 0.519 nan 8.370 nan 0.000 0.456 167 T N -1.927 112.727 114.554 0.166 0.000 3.067 167 T HA 0.229 4.587 4.350 0.012 0.000 0.261 167 T C 1.900 176.763 174.700 0.271 0.000 1.110 167 T CA 0.857 63.111 62.100 0.257 0.000 1.113 167 T CB -0.013 69.021 68.868 0.277 0.000 0.917 167 T HN 0.054 nan 8.240 nan 0.000 0.499 168 A N 2.318 125.261 122.820 0.205 0.000 1.873 168 A HA 0.059 4.387 4.320 0.012 0.000 0.215 168 A C 2.577 180.305 177.584 0.239 0.000 1.186 168 A CA 1.153 53.305 52.037 0.191 0.000 0.616 168 A CB -0.591 18.489 19.000 0.134 0.000 0.823 168 A HN 0.543 nan 8.150 nan 0.000 0.442 169 R N -1.785 118.849 120.500 0.224 0.000 2.083 169 R HA -0.131 4.216 4.340 0.012 0.000 0.237 169 R C 1.984 178.507 176.300 0.372 0.000 1.137 169 R CA 1.588 57.844 56.100 0.261 0.000 0.951 169 R CB -0.593 29.819 30.300 0.185 0.000 0.851 169 R HN 0.508 nan 8.270 nan 0.000 0.434 170 F N 1.973 122.016 119.950 0.156 0.000 2.010 170 F HA -0.205 4.329 4.527 0.011 0.000 0.296 170 F C 2.248 178.116 175.800 0.113 0.000 1.146 170 F CA 1.603 59.675 58.000 0.120 0.000 1.181 170 F CB -0.503 38.547 39.000 0.082 0.000 0.965 170 F HN -0.172 nan 8.300 nan 0.000 0.480 171 R N -0.992 119.630 120.500 0.202 0.000 2.139 171 R HA -0.239 4.108 4.340 0.012 0.000 0.243 171 R C 2.266 178.638 176.300 0.120 0.000 1.145 171 R CA 1.842 57.985 56.100 0.072 0.000 0.976 171 R CB -1.036 29.320 30.300 0.092 0.000 0.866 171 R HN 0.455 nan 8.270 nan 0.000 0.449 172 F N 1.508 121.501 119.950 0.071 0.000 2.022 172 F HA -0.141 4.393 4.527 0.011 0.000 0.293 172 F C 2.016 177.857 175.800 0.068 0.000 1.142 172 F CA 1.366 59.407 58.000 0.067 0.000 1.177 172 F CB -0.298 38.745 39.000 0.073 0.000 0.982 172 F HN -0.166 nan 8.300 nan 0.000 0.473 173 L N 0.419 121.532 121.223 -0.183 0.000 2.021 173 L HA -0.293 4.054 4.340 0.012 0.000 0.215 173 L C 2.539 179.300 176.870 -0.182 0.000 1.074 173 L CA 1.628 56.328 54.840 -0.232 0.000 0.760 173 L CB -1.082 41.007 42.059 0.051 0.000 0.889 173 L HN 0.356 nan 8.230 nan 0.000 0.433 174 L N -0.484 120.668 121.223 -0.119 0.000 2.056 174 L HA -0.090 4.257 4.340 0.012 0.000 0.207 174 L C 2.719 179.652 176.870 0.104 0.000 1.078 174 L CA 1.228 56.046 54.840 -0.036 0.000 0.749 174 L CB -1.078 40.933 42.059 -0.080 0.000 0.901 174 L HN 0.305 nan 8.230 nan 0.000 0.433 175 G N -0.433 108.368 108.800 0.002 0.000 2.485 175 G HA2 -0.325 3.642 3.960 0.012 0.000 0.221 175 G HA3 -0.325 3.642 3.960 0.012 0.000 0.221 175 G C 1.488 176.360 174.900 -0.046 0.000 1.115 175 G CA 1.097 46.201 45.100 0.007 0.000 0.751 175 G HN 0.440 nan 8.290 nan 0.000 0.567 176 E N -1.355 118.731 120.200 -0.190 0.000 2.190 176 E HA -0.005 4.352 4.350 0.012 0.000 0.191 176 E C 1.922 178.466 176.600 -0.093 0.000 0.978 176 E CA -0.036 56.235 56.400 -0.216 0.000 0.839 176 E CB -0.244 29.185 29.700 -0.452 0.000 0.787 176 E HN 0.455 nan 8.360 nan 0.000 0.473 177 Y N -0.002 120.150 120.300 -0.247 0.000 2.089 177 Y HA -0.197 4.360 4.550 0.011 0.000 0.282 177 Y C 1.390 177.070 175.900 -0.367 0.000 1.139 177 Y CA 1.995 59.875 58.100 -0.366 0.000 1.123 177 Y CB -0.274 37.857 38.460 -0.549 0.000 0.980 177 Y HN 0.071 nan 8.280 nan 0.000 0.493 178 F N -0.557 119.399 119.950 0.009 0.000 2.748 178 F HA 0.075 4.608 4.527 0.011 0.000 0.299 178 F C 1.767 177.522 175.800 -0.074 0.000 1.154 178 F CA 0.928 58.890 58.000 -0.063 0.000 1.446 178 F CB -0.375 38.629 39.000 0.008 0.000 1.112 178 F HN -0.101 nan 8.300 nan 0.000 0.584 179 S N 0.141 115.879 115.700 0.063 0.000 3.581 179 S HA -0.156 4.322 4.470 0.012 0.000 0.354 179 S C 0.359 174.986 174.600 0.046 0.000 1.059 179 S CA 0.341 58.551 58.200 0.018 0.000 1.060 179 S CB -1.617 61.574 63.200 -0.014 0.000 0.908 179 S HN 0.318 nan 8.310 nan 0.000 0.475 180 V N -1.677 118.282 119.914 0.076 0.000 3.842 180 V HA 1.010 5.137 4.120 0.012 0.000 0.281 180 V C 0.434 176.547 176.094 0.032 0.000 1.228 180 V CA -0.297 62.030 62.300 0.045 0.000 0.897 180 V CB 1.230 33.072 31.823 0.032 0.000 1.257 180 V HN 0.968 nan 8.190 nan 0.000 0.451 181 A N -0.298 122.536 122.820 0.024 0.000 2.303 181 A HA 0.778 5.106 4.320 0.012 0.000 0.320 181 A C -1.553 176.046 177.584 0.025 0.000 1.192 181 A CA -1.701 50.357 52.037 0.035 0.000 0.821 181 A CB 0.923 19.946 19.000 0.038 0.000 1.188 181 A HN 0.719 nan 8.150 nan 0.000 0.492 182 P HA -0.232 nan 4.420 nan 0.000 0.218 182 P C 1.080 178.385 177.300 0.008 0.000 1.147 182 P CA 1.276 64.405 63.100 0.049 0.000 0.827 182 P CB 0.279 32.065 31.700 0.143 0.000 0.778 183 Q N -1.528 118.290 119.800 0.029 0.000 2.472 183 Q HA 0.017 4.364 4.340 0.012 0.000 0.208 183 Q C 1.335 177.355 176.000 0.033 0.000 0.958 183 Q CA 0.645 56.476 55.803 0.046 0.000 0.932 183 Q CB -0.223 28.560 28.738 0.075 0.000 1.007 183 Q HN 0.488 nan 8.270 nan 0.000 0.508 184 N N -0.468 118.198 118.700 -0.057 0.000 2.414 184 N HA 0.018 4.766 4.740 0.012 0.000 0.177 184 N C 0.236 175.422 175.510 -0.541 0.000 1.062 184 N CA 0.124 53.109 53.050 -0.107 0.000 0.890 184 N CB 0.976 39.452 38.487 -0.019 0.000 1.070 184 N HN -0.047 nan 8.380 nan 0.000 0.454 185 V N 3.606 123.263 119.914 -0.428 0.000 2.585 185 V HA -0.031 4.097 4.120 0.012 0.000 0.296 185 V C -0.089 175.532 176.094 -0.790 0.000 1.035 185 V CA 0.336 62.346 62.300 -0.483 0.000 1.084 185 V CB 0.188 31.882 31.823 -0.214 0.000 0.953 185 V HN 0.247 nan 8.190 nan 0.000 0.483 186 H N 4.151 123.192 119.070 -0.049 0.000 2.792 186 H HA 0.748 5.310 4.556 0.010 0.000 0.298 186 H C -0.088 175.120 175.328 -0.199 0.000 1.042 186 H CA -0.198 55.792 56.048 -0.096 0.000 1.300 186 H CB 1.547 31.278 29.762 -0.051 0.000 1.431 186 H HN 0.773 nan 8.280 nan 0.000 0.496 187 A N 3.791 126.499 122.820 -0.186 0.000 2.513 187 A HA 0.500 4.827 4.320 0.012 0.000 0.296 187 A C -1.696 175.939 177.584 0.086 0.000 1.052 187 A CA -0.655 51.288 52.037 -0.156 0.000 0.714 187 A CB 1.266 20.122 19.000 -0.241 0.000 1.279 187 A HN 0.571 nan 8.150 nan 0.000 0.397 188 Y N 1.100 121.489 120.300 0.148 0.000 2.419 188 Y HA 0.652 5.209 4.550 0.010 0.000 0.328 188 Y C 0.144 176.024 175.900 -0.034 0.000 1.162 188 Y CA -0.850 57.305 58.100 0.093 0.000 1.174 188 Y CB 2.036 40.525 38.460 0.048 0.000 1.228 188 Y HN 0.520 nan 8.280 nan 0.000 0.473 189 I N 4.811 125.442 120.570 0.101 0.000 2.382 189 I HA 0.346 4.523 4.170 0.012 0.000 0.286 189 I C -0.468 175.637 176.117 -0.021 0.000 1.002 189 I CA -0.438 60.803 61.300 -0.098 0.000 1.135 189 I CB 1.038 38.950 38.000 -0.146 0.000 1.288 189 I HN 0.438 nan 8.210 nan 0.000 0.448 190 I N 3.035 123.586 120.570 -0.031 0.000 3.108 190 I HA 1.038 5.215 4.170 0.012 0.000 0.312 190 I C 0.366 176.509 176.117 0.043 0.000 1.095 190 I CA -0.405 60.898 61.300 0.005 0.000 1.000 190 I CB 2.081 40.067 38.000 -0.024 0.000 1.229 190 I HN 0.694 nan 8.210 nan 0.000 0.454 191 G N 2.812 111.638 108.800 0.044 0.000 2.443 191 G HA2 -0.146 3.821 3.960 0.012 0.000 0.209 191 G HA3 -0.146 3.821 3.960 0.012 0.000 0.209 191 G C -0.790 174.047 174.900 -0.106 0.000 1.176 191 G CA 0.160 45.193 45.100 -0.112 0.000 1.074 191 G HN 1.212 nan 8.290 nan 0.000 0.577 192 E N 0.178 120.323 120.200 -0.092 0.000 2.231 192 E HA 0.400 4.757 4.350 0.012 0.000 0.277 192 E C -0.044 176.569 176.600 0.021 0.000 0.999 192 E CA -0.671 55.700 56.400 -0.049 0.000 0.827 192 E CB 0.679 30.328 29.700 -0.084 0.000 1.101 192 E HN 0.660 nan 8.360 nan 0.000 0.393 193 H N 3.617 122.665 119.070 -0.037 0.000 3.356 193 H HA 0.252 4.816 4.556 0.013 0.000 0.260 193 H C -0.299 175.017 175.328 -0.021 0.000 1.570 193 H CA 0.896 56.931 56.048 -0.022 0.000 1.547 193 H CB -0.518 29.232 29.762 -0.020 0.000 1.774 193 H HN 0.721 nan 8.280 nan 0.000 0.542 194 G N 3.653 112.316 108.800 -0.229 0.000 2.512 194 G HA2 -0.159 3.808 3.960 0.012 0.000 0.181 194 G HA3 -0.159 3.808 3.960 0.012 0.000 0.181 194 G C 0.001 174.864 174.900 -0.060 0.000 1.173 194 G CA -0.102 44.878 45.100 -0.200 0.000 0.988 194 G HN 0.402 nan 8.290 nan 0.000 0.485 195 D N 0.115 120.511 120.400 -0.006 0.000 2.144 195 D HA 0.011 4.658 4.640 0.012 0.000 0.200 195 D C 2.567 178.911 176.300 0.073 0.000 0.978 195 D CA 2.326 56.351 54.000 0.042 0.000 0.833 195 D CB 0.071 40.896 40.800 0.043 0.000 0.961 195 D HN 0.477 nan 8.370 nan 0.000 0.470 196 T N -1.155 113.436 114.554 0.061 0.000 3.148 196 T HA -0.046 4.312 4.350 0.012 0.000 0.253 196 T C 0.689 175.438 174.700 0.082 0.000 1.134 196 T CA -0.316 61.841 62.100 0.094 0.000 1.051 196 T CB -0.334 68.586 68.868 0.086 0.000 0.959 196 T HN 0.221 nan 8.240 nan 0.000 0.525 197 E N 2.284 122.534 120.200 0.083 0.000 2.415 197 E HA 0.272 4.629 4.350 0.012 0.000 0.262 197 E C -0.236 176.417 176.600 0.088 0.000 1.038 197 E CA -0.487 55.959 56.400 0.075 0.000 0.921 197 E CB 0.577 30.333 29.700 0.094 0.000 0.950 197 E HN 0.646 nan 8.360 nan 0.000 0.438 198 L N -0.606 120.588 121.223 -0.049 0.000 2.333 198 L HA 0.740 5.087 4.340 0.012 0.000 0.263 198 L C -2.734 173.862 176.870 -0.457 0.000 1.014 198 L CA -2.587 52.091 54.840 -0.271 0.000 0.820 198 L CB 2.359 44.361 42.059 -0.094 0.000 1.352 198 L HN 0.369 nan 8.230 nan 0.000 0.421 199 P HA 0.241 nan 4.420 nan 0.000 0.287 199 P C -0.879 176.112 177.300 -0.516 0.000 1.270 199 P CA -0.516 62.071 63.100 -0.856 0.000 0.844 199 P CB 2.225 33.044 31.700 -1.468 0.000 1.068 200 V N 3.015 122.730 119.914 -0.332 0.000 2.218 200 V HA 0.116 4.243 4.120 0.012 0.000 0.261 200 V C 1.140 177.157 176.094 -0.129 0.000 1.142 200 V CA -0.134 62.097 62.300 -0.115 0.000 0.965 200 V CB -0.686 31.152 31.823 0.025 0.000 1.190 200 V HN 0.676 nan 8.190 nan 0.000 0.478 201 W N 1.961 123.270 121.300 0.015 0.000 2.381 201 W HA -0.192 4.476 4.660 0.013 0.000 0.301 201 W C 2.710 179.192 176.519 -0.060 0.000 1.205 201 W CA 1.437 58.782 57.345 0.000 0.000 1.285 201 W CB 0.044 29.500 29.460 -0.007 0.000 1.133 201 W HN 0.653 nan 8.180 nan 0.000 0.521 202 S N -0.000 115.804 115.700 0.174 0.000 2.423 202 S HA -0.143 4.334 4.470 0.012 0.000 0.231 202 S C 0.998 175.575 174.600 -0.039 0.000 1.014 202 S CA 0.845 59.091 58.200 0.077 0.000 0.965 202 S CB -0.319 62.931 63.200 0.083 0.000 0.785 202 S HN 0.376 nan 8.310 nan 0.000 0.495 203 Q N 1.193 120.933 119.800 -0.100 0.000 2.628 203 Q HA 0.630 4.977 4.340 0.012 0.000 0.397 203 Q C -0.971 174.729 176.000 -0.500 0.000 0.916 203 Q CA -0.266 55.384 55.803 -0.255 0.000 1.071 203 Q CB 1.072 29.860 28.738 0.084 0.000 1.367 203 Q HN 0.485 nan 8.270 nan 0.000 0.404 204 A N 1.381 123.793 122.820 -0.680 0.000 2.285 204 A HA 0.705 5.032 4.320 0.012 0.000 0.310 204 A C -1.369 175.839 177.584 -0.628 0.000 1.266 204 A CA -0.354 51.399 52.037 -0.474 0.000 0.832 204 A CB 0.446 19.338 19.000 -0.179 0.000 1.163 204 A HN 0.390 nan 8.150 nan 0.000 0.499 205 Y N 0.853 121.141 120.300 -0.021 0.000 2.621 205 Y HA 0.683 5.240 4.550 0.011 0.000 0.334 205 Y C 0.156 176.005 175.900 -0.085 0.000 1.074 205 Y CA -1.008 57.080 58.100 -0.020 0.000 1.149 205 Y CB 2.028 40.507 38.460 0.032 0.000 1.302 205 Y HN 0.458 nan 8.280 nan 0.000 0.501 206 I N 1.934 122.522 120.570 0.030 0.000 2.466 206 I HA 0.426 4.603 4.170 0.012 0.000 0.279 206 I C 0.494 176.605 176.117 -0.009 0.000 1.033 206 I CA -0.134 61.090 61.300 -0.128 0.000 1.123 206 I CB 0.846 38.620 38.000 -0.378 0.000 1.237 206 I HN 0.967 nan 8.210 nan 0.000 0.460 207 G N 5.109 113.969 108.800 0.099 0.000 2.559 207 G HA2 -0.289 3.678 3.960 0.012 0.000 0.282 207 G HA3 -0.289 3.678 3.960 0.012 0.000 0.282 207 G C 0.476 175.457 174.900 0.134 0.000 1.177 207 G CA 0.487 45.670 45.100 0.137 0.000 0.960 207 G HN 0.921 nan 8.290 nan 0.000 0.540 208 V N -3.312 116.625 119.914 0.038 0.000 3.252 208 V HA 0.779 4.906 4.120 0.012 0.000 0.320 208 V C 0.478 176.568 176.094 -0.006 0.000 1.459 208 V CA 1.011 63.278 62.300 -0.055 0.000 1.095 208 V CB 1.015 32.774 31.823 -0.105 0.000 0.997 208 V HN 0.806 nan 8.190 nan 0.000 0.469 209 M N 3.087 122.726 119.600 0.066 0.000 2.055 209 M HA 0.684 5.171 4.480 0.012 0.000 0.347 209 M C -2.701 173.690 176.300 0.152 0.000 1.123 209 M CA -2.375 52.968 55.300 0.072 0.000 1.035 209 M CB 1.122 33.720 32.600 -0.003 0.000 1.484 209 M HN -0.014 nan 8.290 nan 0.000 0.428 210 P HA 0.030 nan 4.420 nan 0.000 0.272 210 P C -0.477 176.841 177.300 0.030 0.000 1.239 210 P CA 0.226 63.439 63.100 0.188 0.000 0.807 210 P CB 0.419 32.226 31.700 0.178 0.000 0.951 226 L N 0.682 121.777 121.223 -0.213 0.000 2.515 226 L HA 0.155 4.502 4.340 0.012 0.000 0.223 226 L C 1.729 178.633 176.870 0.056 0.000 1.079 226 L CA 0.138 54.885 54.840 -0.155 0.000 0.857 226 L CB -0.123 41.768 42.059 -0.279 0.000 1.050 226 L HN 0.463 nan 8.230 nan 0.000 0.476 227 E N 0.243 120.432 120.200 -0.018 0.000 2.427 227 E HA -0.154 4.204 4.350 0.012 0.000 0.196 227 E C 1.807 178.532 176.600 0.208 0.000 1.028 227 E CA 0.225 56.711 56.400 0.145 0.000 0.864 227 E CB 0.065 29.800 29.700 0.059 0.000 0.813 227 E HN 0.210 nan 8.360 nan 0.000 0.514 228 R N 1.843 122.414 120.500 0.118 0.000 2.052 228 R HA 0.088 4.435 4.340 0.012 0.000 0.224 228 R C 2.191 178.554 176.300 0.104 0.000 1.149 228 R CA 0.904 57.049 56.100 0.076 0.000 0.962 228 R CB -0.838 29.475 30.300 0.022 0.000 0.856 228 R HN 0.163 nan 8.270 nan 0.000 0.433 229 I N 0.659 121.296 120.570 0.111 0.000 2.121 229 I HA -0.369 3.808 4.170 0.012 0.000 0.243 229 I C 2.209 178.490 176.117 0.272 0.000 1.047 229 I CA 2.045 63.442 61.300 0.161 0.000 1.308 229 I CB -0.506 37.594 38.000 0.166 0.000 1.015 229 I HN 0.152 nan 8.210 nan 0.000 0.410 230 F N 1.260 121.397 119.950 0.313 0.000 2.186 230 F HA -0.136 4.398 4.527 0.011 0.000 0.299 230 F C 2.263 178.136 175.800 0.121 0.000 1.090 230 F CA 1.318 59.463 58.000 0.242 0.000 1.307 230 F CB -0.384 38.788 39.000 0.287 0.000 1.019 230 F HN -0.237 nan 8.300 nan 0.000 0.489 231 V N 0.731 120.541 119.914 -0.173 0.000 2.626 231 V HA -0.277 3.850 4.120 0.012 0.000 0.252 231 V C 1.799 177.760 176.094 -0.221 0.000 1.067 231 V CA 2.206 64.349 62.300 -0.261 0.000 1.081 231 V CB -0.908 30.889 31.823 -0.042 0.000 0.686 231 V HN 0.415 nan 8.190 nan 0.000 0.468 232 N N -0.419 118.215 118.700 -0.111 0.000 2.354 232 N HA -0.076 4.672 4.740 0.012 0.000 0.179 232 N C 1.682 177.154 175.510 -0.063 0.000 1.021 232 N CA 0.702 53.724 53.050 -0.045 0.000 0.887 232 N CB 0.098 38.600 38.487 0.025 0.000 0.974 232 N HN 0.278 nan 8.380 nan 0.000 0.437 233 V N 1.190 121.034 119.914 -0.117 0.000 2.626 233 V HA -0.151 3.976 4.120 0.012 0.000 0.252 233 V C 2.261 178.235 176.094 -0.200 0.000 1.067 233 V CA 1.431 63.677 62.300 -0.090 0.000 1.081 233 V CB -0.377 31.440 31.823 -0.010 0.000 0.686 233 V HN 0.306 nan 8.190 nan 0.000 0.468 234 R N -0.348 119.919 120.500 -0.390 0.000 2.175 234 R HA 0.004 4.352 4.340 0.012 0.000 0.202 234 R C 0.617 176.853 176.300 -0.106 0.000 1.018 234 R CA 0.719 56.628 56.100 -0.318 0.000 1.029 234 R CB 0.196 30.149 30.300 -0.578 0.000 0.959 234 R HN 0.358 nan 8.270 nan 0.000 0.480 235 D N 0.637 120.996 120.400 -0.068 0.000 2.706 235 D HA 0.159 4.806 4.640 0.012 0.000 0.236 235 D C 0.379 176.724 176.300 0.076 0.000 1.231 235 D CA 0.067 54.135 54.000 0.113 0.000 0.828 235 D CB 1.285 42.114 40.800 0.048 0.000 1.015 235 D HN 0.297 nan 8.370 nan 0.000 0.484 236 A N 0.131 122.947 122.820 -0.007 0.000 1.984 236 A HA 0.224 4.551 4.320 0.012 0.000 0.214 236 A C 2.174 179.731 177.584 -0.046 0.000 1.173 236 A CA 1.016 53.046 52.037 -0.012 0.000 0.673 236 A CB 0.031 19.027 19.000 -0.007 0.000 0.830 236 A HN 0.274 nan 8.150 nan 0.000 0.453 237 A N -0.522 122.216 122.820 -0.138 0.000 1.845 237 A HA -0.075 4.252 4.320 0.012 0.000 0.215 237 A C 2.014 179.476 177.584 -0.203 0.000 1.195 237 A CA 1.602 53.502 52.037 -0.228 0.000 0.616 237 A CB -1.026 17.715 19.000 -0.430 0.000 0.832 237 A HN 0.528 nan 8.150 nan 0.000 0.443 238 Y N -0.121 120.153 120.300 -0.043 0.000 2.193 238 Y HA -0.254 4.304 4.550 0.013 0.000 0.285 238 Y C 2.647 178.527 175.900 -0.034 0.000 1.166 238 Y CA 1.782 59.859 58.100 -0.039 0.000 1.181 238 Y CB -0.564 37.870 38.460 -0.044 0.000 0.976 238 Y HN 0.500 nan 8.280 nan 0.000 0.520 239 Q N 0.314 120.179 119.800 0.108 0.000 2.187 239 Q HA -0.098 4.249 4.340 0.012 0.000 0.199 239 Q C 2.057 178.068 176.000 0.019 0.000 0.957 239 Q CA 1.524 57.362 55.803 0.058 0.000 0.857 239 Q CB -0.108 28.661 28.738 0.051 0.000 0.929 239 Q HN 0.741 nan 8.270 nan 0.000 0.453 240 I N -3.169 117.393 120.570 -0.012 0.000 3.228 240 I HA 0.024 4.202 4.170 0.012 0.000 0.279 240 I C 1.734 177.824 176.117 -0.046 0.000 1.221 240 I CA 0.426 61.705 61.300 -0.036 0.000 1.458 240 I CB -0.104 37.861 38.000 -0.059 0.000 1.105 240 I HN 0.093 nan 8.210 nan 0.000 0.445 241 I N 2.723 123.269 120.570 -0.039 0.000 2.500 241 I HA -0.210 3.967 4.170 0.012 0.000 0.252 241 I C 2.749 178.860 176.117 -0.010 0.000 1.142 241 I CA 1.445 62.722 61.300 -0.038 0.000 1.451 241 I CB -0.113 37.864 38.000 -0.039 0.000 1.093 241 I HN 0.402 nan 8.210 nan 0.000 0.430 242 E N 2.146 122.354 120.200 0.012 0.000 2.208 242 E HA -0.205 4.152 4.350 0.012 0.000 0.193 242 E C 1.491 178.094 176.600 0.005 0.000 0.988 242 E CA 0.917 57.327 56.400 0.018 0.000 0.828 242 E CB -0.063 29.656 29.700 0.031 0.000 0.763 242 E HN 0.514 nan 8.360 nan 0.000 0.478 243 K N 0.256 120.655 120.400 -0.002 0.000 2.374 243 K HA 0.193 4.520 4.320 0.012 0.000 0.202 243 K C 1.246 177.843 176.600 -0.006 0.000 1.040 243 K CA -0.061 56.225 56.287 -0.001 0.000 1.085 243 K CB 0.694 33.196 32.500 0.003 0.000 0.873 243 K HN -0.023 nan 8.250 nan 0.000 0.539 244 K N 0.135 120.524 120.400 -0.018 0.000 2.617 244 K HA 0.044 4.371 4.320 0.012 0.000 0.184 244 K C 0.566 177.146 176.600 -0.035 0.000 1.295 244 K CA 0.707 56.981 56.287 -0.021 0.000 1.112 244 K CB 0.646 33.124 32.500 -0.037 0.000 1.069 244 K HN 0.195 nan 8.250 nan 0.000 0.570 245 G N 0.954 109.733 108.800 -0.035 0.000 2.412 245 G HA2 -0.326 3.642 3.960 0.012 0.000 0.252 245 G HA3 -0.326 3.642 3.960 0.012 0.000 0.252 245 G C 0.129 174.998 174.900 -0.052 0.000 1.038 245 G CA 0.486 45.560 45.100 -0.042 0.000 0.628 245 G HN 0.947 nan 8.290 nan 0.000 0.531 246 A N -1.421 121.360 122.820 -0.065 0.000 2.599 246 A HA 0.847 5.174 4.320 0.012 0.000 0.294 246 A C -0.128 177.356 177.584 -0.166 0.000 1.055 246 A CA 0.881 52.887 52.037 -0.052 0.000 0.683 246 A CB 0.591 19.597 19.000 0.010 0.000 1.278 246 A HN 1.923 nan 8.150 nan 0.000 0.412 247 T N -0.769 113.707 114.554 -0.129 0.000 2.882 247 T HA 0.666 5.024 4.350 0.012 0.000 0.287 247 T C 0.165 174.811 174.700 -0.090 0.000 0.992 247 T CA 0.686 62.656 62.100 -0.217 0.000 1.076 247 T CB 0.550 69.352 68.868 -0.110 0.000 0.961 247 T HN 1.745 nan 8.240 nan 0.000 0.490 248 Y N -0.264 119.982 120.300 -0.090 0.000 2.594 248 Y HA 0.200 4.756 4.550 0.010 0.000 0.282 248 Y C 1.630 177.482 175.900 -0.080 0.000 1.081 248 Y CA -0.810 57.238 58.100 -0.088 0.000 1.025 248 Y CB -0.206 38.215 38.460 -0.064 0.000 1.381 248 Y HN 0.523 nan 8.280 nan 0.000 0.550 249 Y N 2.342 122.712 120.300 0.117 0.000 2.114 249 Y HA 0.007 4.564 4.550 0.013 0.000 0.284 249 Y C 2.826 178.774 175.900 0.079 0.000 1.143 249 Y CA 1.432 59.616 58.100 0.140 0.000 1.135 249 Y CB -0.890 37.610 38.460 0.066 0.000 0.980 249 Y HN 0.331 nan 8.280 nan 0.000 0.499 250 G N 1.048 109.948 108.800 0.167 0.000 2.839 250 G HA2 -0.410 3.557 3.960 0.012 0.000 0.221 250 G HA3 -0.410 3.557 3.960 0.012 0.000 0.221 250 G C 1.668 176.627 174.900 0.099 0.000 1.271 250 G CA 1.789 46.942 45.100 0.089 0.000 0.789 250 G HN 0.468 nan 8.290 nan 0.000 0.659 251 I N 1.191 121.813 120.570 0.086 0.000 2.091 251 I HA -0.220 3.958 4.170 0.012 0.000 0.239 251 I C 3.218 179.404 176.117 0.114 0.000 1.061 251 I CA 2.181 63.526 61.300 0.076 0.000 1.317 251 I CB -0.384 37.649 38.000 0.054 0.000 1.031 251 I HN 0.309 nan 8.210 nan 0.000 0.401 252 A N 0.642 123.565 122.820 0.173 0.000 1.940 252 A HA -0.323 4.005 4.320 0.012 0.000 0.221 252 A C 2.288 180.016 177.584 0.240 0.000 1.190 252 A CA 2.468 54.659 52.037 0.256 0.000 0.647 252 A CB -0.740 18.455 19.000 0.325 0.000 0.821 252 A HN 0.569 nan 8.150 nan 0.000 0.457 253 M N -1.009 118.702 119.600 0.185 0.000 2.108 253 M HA -0.133 4.354 4.480 0.012 0.000 0.261 253 M C 2.347 178.717 176.300 0.116 0.000 1.066 253 M CA 1.666 57.047 55.300 0.135 0.000 1.107 253 M CB -1.879 30.784 32.600 0.105 0.000 1.356 253 M HN 0.510 nan 8.290 nan 0.000 0.406 254 G N -0.453 108.409 108.800 0.103 0.000 2.443 254 G HA2 -0.125 3.842 3.960 0.012 0.000 0.219 254 G HA3 -0.125 3.842 3.960 0.012 0.000 0.219 254 G C 1.531 176.479 174.900 0.080 0.000 1.131 254 G CA 0.377 45.523 45.100 0.077 0.000 0.775 254 G HN 0.328 nan 8.290 nan 0.000 0.547 255 L N 0.602 121.887 121.223 0.104 0.000 2.270 255 L HA 0.396 4.743 4.340 0.012 0.000 0.210 255 L C 2.932 179.960 176.870 0.262 0.000 1.104 255 L CA 1.328 56.224 54.840 0.093 0.000 0.804 255 L CB -0.200 41.840 42.059 -0.033 0.000 0.937 255 L HN 0.212 nan 8.230 nan 0.000 0.450 256 A N -0.742 122.243 122.820 0.275 0.000 1.970 256 A HA -0.147 4.180 4.320 0.012 0.000 0.216 256 A C 2.392 180.037 177.584 0.102 0.000 1.170 256 A CA 1.278 53.439 52.037 0.206 0.000 0.645 256 A CB -0.367 18.701 19.000 0.112 0.000 0.816 256 A HN 0.379 nan 8.150 nan 0.000 0.447 257 R N -0.038 120.507 120.500 0.075 0.000 2.061 257 R HA -0.087 4.260 4.340 0.012 0.000 0.230 257 R C 1.827 178.149 176.300 0.037 0.000 1.140 257 R CA 2.027 58.149 56.100 0.037 0.000 0.940 257 R CB -0.756 29.573 30.300 0.048 0.000 0.839 257 R HN 0.198 nan 8.270 nan 0.000 0.429 258 V N 0.673 120.622 119.914 0.058 0.000 2.370 258 V HA -0.305 3.823 4.120 0.012 0.000 0.252 258 V C 2.185 178.321 176.094 0.070 0.000 1.068 258 V CA 2.435 64.771 62.300 0.060 0.000 1.061 258 V CB -0.991 30.869 31.823 0.062 0.000 0.656 258 V HN 0.507 nan 8.190 nan 0.000 0.455 259 T N -0.737 113.875 114.554 0.097 0.000 2.746 259 T HA -0.203 4.154 4.350 0.012 0.000 0.267 259 T C 2.090 176.828 174.700 0.064 0.000 1.039 259 T CA 1.697 63.866 62.100 0.115 0.000 1.142 259 T CB -0.251 68.728 68.868 0.184 0.000 0.866 259 T HN 0.384 nan 8.240 nan 0.000 0.444 260 R N 0.666 121.162 120.500 -0.006 0.000 2.094 260 R HA -0.107 4.240 4.340 0.012 0.000 0.239 260 R C 2.749 178.998 176.300 -0.085 0.000 1.137 260 R CA 1.566 57.568 56.100 -0.164 0.000 0.943 260 R CB -0.544 29.589 30.300 -0.279 0.000 0.850 260 R HN 0.390 nan 8.270 nan 0.000 0.433 261 A N 0.720 123.532 122.820 -0.013 0.000 1.908 261 A HA -0.188 4.140 4.320 0.012 0.000 0.218 261 A C 2.112 179.741 177.584 0.074 0.000 1.181 261 A CA 1.511 53.567 52.037 0.033 0.000 0.627 261 A CB -0.531 18.494 19.000 0.043 0.000 0.818 261 A HN 0.294 nan 8.150 nan 0.000 0.445 262 I N -0.680 119.938 120.570 0.080 0.000 2.162 262 I HA -0.210 3.968 4.170 0.012 0.000 0.238 262 I C 2.340 178.525 176.117 0.114 0.000 1.076 262 I CA 1.136 62.489 61.300 0.089 0.000 1.353 262 I CB -0.400 37.652 38.000 0.087 0.000 1.063 262 I HN 0.252 nan 8.210 nan 0.000 0.408 263 L N -0.120 121.196 121.223 0.156 0.000 2.201 263 L HA -0.194 4.154 4.340 0.012 0.000 0.212 263 L C 1.884 178.871 176.870 0.195 0.000 1.105 263 L CA 1.234 56.183 54.840 0.181 0.000 0.775 263 L CB -0.622 41.556 42.059 0.199 0.000 0.913 263 L HN 0.404 nan 8.230 nan 0.000 0.440 264 H N -0.904 118.180 119.070 0.024 0.000 2.520 264 H HA 0.120 4.674 4.556 -0.002 0.000 0.284 264 H C 0.110 175.450 175.328 0.020 0.000 1.037 264 H CA -0.299 55.761 56.048 0.019 0.000 1.168 264 H CB 0.250 30.025 29.762 0.021 0.000 1.497 264 H HN 0.322 nan 8.280 nan 0.000 0.547 265 N N 1.785 120.563 118.700 0.129 0.000 2.725 265 N HA -0.194 4.553 4.740 0.012 0.000 0.251 265 N C 0.636 176.196 175.510 0.083 0.000 1.031 265 N CA 0.278 53.376 53.050 0.080 0.000 0.720 265 N CB -0.376 38.140 38.487 0.049 0.000 0.930 265 N HN 0.609 nan 8.380 nan 0.000 0.543 266 E N 0.289 120.544 120.200 0.091 0.000 2.047 266 E HA -0.079 4.278 4.350 0.012 0.000 0.191 266 E C 0.291 176.924 176.600 0.056 0.000 0.987 266 E CA 1.218 57.663 56.400 0.075 0.000 0.799 266 E CB -0.013 29.723 29.700 0.059 0.000 0.752 266 E HN 0.583 nan 8.360 nan 0.000 0.449 267 N N -1.260 117.470 118.700 0.050 0.000 2.924 267 N HA -0.150 4.597 4.740 0.012 0.000 0.246 267 N C -1.333 174.205 175.510 0.046 0.000 1.120 267 N CA 0.231 53.306 53.050 0.043 0.000 0.691 267 N CB -1.049 37.459 38.487 0.035 0.000 1.036 267 N HN 0.223 nan 8.380 nan 0.000 0.557 268 A N 0.197 123.048 122.820 0.050 0.000 2.354 268 A HA 0.623 4.950 4.320 0.012 0.000 0.269 268 A C 0.434 178.056 177.584 0.064 0.000 1.109 268 A CA -0.204 51.867 52.037 0.057 0.000 0.800 268 A CB 0.381 19.414 19.000 0.055 0.000 1.045 268 A HN 0.333 nan 8.150 nan 0.000 0.489 269 I N 2.897 123.517 120.570 0.084 0.000 2.281 269 I HA 0.217 4.395 4.170 0.012 0.000 0.293 269 I C -0.414 175.771 176.117 0.114 0.000 1.085 269 I CA 0.404 61.763 61.300 0.099 0.000 1.257 269 I CB 0.210 38.296 38.000 0.144 0.000 1.430 269 I HN 0.442 nan 8.210 nan 0.000 0.489 270 L N 5.697 126.956 121.223 0.060 0.000 2.329 270 L HA 0.409 4.757 4.340 0.012 0.000 0.279 270 L C 0.406 177.253 176.870 -0.039 0.000 1.014 270 L CA -0.698 54.168 54.840 0.043 0.000 0.814 270 L CB 2.206 44.292 42.059 0.045 0.000 1.257 270 L HN 0.550 nan 8.230 nan 0.000 0.424 271 T N 0.760 115.270 114.554 -0.074 0.000 3.455 271 T HA 0.308 4.666 4.350 0.012 0.000 0.286 271 T C 0.241 174.903 174.700 -0.062 0.000 1.157 271 T CA -0.728 61.276 62.100 -0.160 0.000 1.090 271 T CB -0.451 68.282 68.868 -0.225 0.000 1.112 271 T HN 0.331 nan 8.240 nan 0.000 0.779 272 V N 0.163 120.061 119.914 -0.026 0.000 3.610 272 V HA 0.636 4.763 4.120 0.012 0.000 0.285 272 V C 0.477 176.589 176.094 0.031 0.000 1.012 272 V CA -1.061 61.246 62.300 0.011 0.000 0.975 272 V CB 0.849 32.697 31.823 0.041 0.000 1.247 272 V HN 0.530 nan 8.190 nan 0.000 0.424 273 S N 1.399 117.147 115.700 0.080 0.000 2.543 273 S HA 0.752 5.229 4.470 0.012 0.000 0.299 273 S C 0.011 174.769 174.600 0.263 0.000 1.125 273 S CA 0.038 58.327 58.200 0.148 0.000 1.098 273 S CB -0.116 63.181 63.200 0.161 0.000 1.063 273 S HN 1.233 nan 8.310 nan 0.000 0.493 274 A N 2.620 125.531 122.820 0.150 0.000 2.311 274 A HA 0.684 5.012 4.320 0.012 0.000 0.334 274 A C -0.950 176.507 177.584 -0.212 0.000 1.139 274 A CA -0.655 51.401 52.037 0.031 0.000 0.830 274 A CB 0.571 19.585 19.000 0.023 0.000 1.234 274 A HN 0.740 nan 8.150 nan 0.000 0.483 275 Y N 1.595 121.414 120.300 -0.802 0.000 2.336 275 Y HA 0.518 5.075 4.550 0.012 0.000 0.335 275 Y C -0.537 175.061 175.900 -0.503 0.000 1.046 275 Y CA -0.287 57.184 58.100 -1.048 0.000 1.198 275 Y CB 0.525 38.053 38.460 -1.553 0.000 1.182 275 Y HN 0.509 nan 8.280 nan 0.000 0.502 276 L N 7.005 127.867 121.223 -0.601 0.000 2.265 276 L HA 0.159 4.507 4.340 0.012 0.000 0.288 276 L C 0.279 176.804 176.870 -0.575 0.000 1.058 276 L CA -0.332 54.279 54.840 -0.382 0.000 0.809 276 L CB 1.032 43.001 42.059 -0.150 0.000 1.179 276 L HN 0.782 nan 8.230 nan 0.000 0.429 277 D N 2.140 122.357 120.400 -0.305 0.000 2.269 277 D HA 0.015 4.662 4.640 0.012 0.000 0.208 277 D C 1.402 177.659 176.300 -0.072 0.000 0.963 277 D CA 1.163 55.084 54.000 -0.131 0.000 0.864 277 D CB 0.220 41.003 40.800 -0.027 0.000 0.936 277 D HN 0.865 nan 8.370 nan 0.000 0.505 278 G N -0.504 108.254 108.800 -0.069 0.000 2.181 278 G HA2 -0.197 3.770 3.960 0.012 0.000 0.152 278 G HA3 -0.197 3.770 3.960 0.012 0.000 0.152 278 G C 0.504 175.391 174.900 -0.021 0.000 1.026 278 G CA 0.054 45.137 45.100 -0.028 0.000 0.699 278 G HN 0.196 nan 8.290 nan 0.000 0.497 279 L N -0.921 120.300 121.223 -0.003 0.000 2.265 279 L HA 0.479 4.827 4.340 0.012 0.000 0.195 279 L C 2.068 178.905 176.870 -0.055 0.000 1.083 279 L CA 1.379 56.193 54.840 -0.044 0.000 0.798 279 L CB -0.258 41.782 42.059 -0.032 0.000 0.989 279 L HN 0.283 nan 8.230 nan 0.000 0.472 280 Y N -0.492 119.790 120.300 -0.030 0.000 2.462 280 Y HA 0.357 4.914 4.550 0.012 0.000 0.293 280 Y C 1.525 177.426 175.900 0.002 0.000 1.195 280 Y CA 0.500 58.533 58.100 -0.112 0.000 1.276 280 Y CB 0.269 38.464 38.460 -0.441 0.000 1.082 280 Y HN 0.361 nan 8.280 nan 0.000 0.514 281 G N -0.996 107.875 108.800 0.118 0.000 2.231 281 G HA2 -0.183 3.785 3.960 0.012 0.000 0.206 281 G HA3 -0.183 3.785 3.960 0.012 0.000 0.206 281 G C -0.049 174.924 174.900 0.121 0.000 0.996 281 G CA -0.497 44.665 45.100 0.104 0.000 0.645 281 G HN 0.150 nan 8.290 nan 0.000 0.498 282 E N -0.139 120.145 120.200 0.139 0.000 2.222 282 E HA 0.623 4.981 4.350 0.012 0.000 0.272 282 E C 1.058 177.630 176.600 -0.046 0.000 0.982 282 E CA -0.490 55.945 56.400 0.059 0.000 0.842 282 E CB 1.469 31.204 29.700 0.058 0.000 1.144 282 E HN 0.517 nan 8.360 nan 0.000 0.397 283 R N 0.625 121.071 120.500 -0.091 0.000 2.509 283 R HA 0.137 4.485 4.340 0.012 0.000 0.297 283 R C -0.724 175.448 176.300 -0.213 0.000 0.951 283 R CA 0.128 56.151 56.100 -0.128 0.000 1.103 283 R CB 0.611 30.880 30.300 -0.051 0.000 1.283 283 R HN 0.416 nan 8.270 nan 0.000 0.534 284 D N 0.604 120.853 120.400 -0.252 0.000 2.686 284 D HA 0.155 4.802 4.640 0.012 0.000 0.229 284 D C -1.978 174.216 176.300 -0.177 0.000 1.391 284 D CA -0.332 53.540 54.000 -0.213 0.000 0.948 284 D CB 1.144 41.966 40.800 0.036 0.000 1.513 284 D HN 0.008 nan 8.370 nan 0.000 0.522 285 V N 2.454 122.216 119.914 -0.253 0.000 3.278 285 V HA 0.556 4.683 4.120 0.012 0.000 0.288 285 V C -2.027 174.059 176.094 -0.015 0.000 1.514 285 V CA -0.627 61.576 62.300 -0.163 0.000 1.051 285 V CB 1.899 33.591 31.823 -0.218 0.000 1.163 285 V HN 0.302 nan 8.190 nan 0.000 0.458 286 Y N 4.504 124.792 120.300 -0.021 0.000 2.341 286 Y HA 0.796 5.352 4.550 0.011 0.000 0.338 286 Y C 0.114 175.986 175.900 -0.046 0.000 0.965 286 Y CA -0.204 57.922 58.100 0.045 0.000 1.108 286 Y CB 1.841 40.401 38.460 0.167 0.000 1.180 286 Y HN 0.683 nan 8.280 nan 0.000 0.458 287 I N 0.850 121.457 120.570 0.061 0.000 3.279 287 I HA 0.684 4.861 4.170 0.012 0.000 0.315 287 I C -0.254 175.870 176.117 0.011 0.000 1.187 287 I CA -1.186 60.096 61.300 -0.031 0.000 0.953 287 I CB 2.266 40.142 38.000 -0.208 0.000 1.279 287 I HN 0.686 nan 8.210 nan 0.000 0.465 288 G N 2.683 111.480 108.800 -0.006 0.000 2.351 288 G HA2 0.518 4.485 3.960 0.012 0.000 0.287 288 G HA3 0.518 4.485 3.960 0.012 0.000 0.287 288 G C -1.271 173.618 174.900 -0.018 0.000 1.159 288 G CA -0.140 44.962 45.100 0.003 0.000 0.929 288 G HN 0.407 nan 8.290 nan 0.000 0.435 289 V N 4.494 124.380 119.914 -0.047 0.000 3.147 289 V HA 0.489 4.616 4.120 0.012 0.000 0.299 289 V C -2.470 173.550 176.094 -0.124 0.000 1.302 289 V CA -1.747 60.490 62.300 -0.106 0.000 1.015 289 V CB 3.148 34.940 31.823 -0.052 0.000 1.086 289 V HN 0.546 nan 8.190 nan 0.000 0.437 290 P HA 0.323 nan 4.420 nan 0.000 0.260 290 P C -0.909 176.355 177.300 -0.061 0.000 1.207 290 P CA 0.616 63.572 63.100 -0.241 0.000 0.780 290 P CB 0.402 31.964 31.700 -0.231 0.000 0.789 291 A N 3.603 126.402 122.820 -0.035 0.000 2.430 291 A HA 0.633 4.960 4.320 0.012 0.000 0.300 291 A C -0.797 176.802 177.584 0.025 0.000 1.124 291 A CA -0.656 51.391 52.037 0.016 0.000 0.766 291 A CB 1.339 20.356 19.000 0.028 0.000 1.328 291 A HN 0.249 nan 8.150 nan 0.000 0.424 292 V N 2.001 121.935 119.914 0.034 0.000 2.407 292 V HA 0.349 4.477 4.120 0.012 0.000 0.278 292 V C -0.102 176.016 176.094 0.040 0.000 1.037 292 V CA 0.070 62.393 62.300 0.039 0.000 0.900 292 V CB 0.687 32.532 31.823 0.036 0.000 0.983 292 V HN 0.638 nan 8.190 nan 0.000 0.459 293 I N 5.729 126.326 120.570 0.044 0.000 2.607 293 I HA 0.622 4.800 4.170 0.012 0.000 0.305 293 I C 0.067 176.213 176.117 0.048 0.000 0.995 293 I CA -0.403 60.925 61.300 0.047 0.000 1.148 293 I CB 1.881 39.912 38.000 0.052 0.000 1.323 293 I HN 0.933 nan 8.210 nan 0.000 0.461 294 N N 2.955 121.684 118.700 0.048 0.000 3.355 294 N HA 0.173 4.920 4.740 0.012 0.000 0.238 294 N C 0.050 175.589 175.510 0.048 0.000 1.466 294 N CA -0.880 52.200 53.050 0.049 0.000 0.882 294 N CB 1.423 39.934 38.487 0.040 0.000 1.406 294 N HN 0.422 nan 8.380 nan 0.000 0.500 295 R N 0.219 120.747 120.500 0.046 0.000 2.154 295 R HA -0.062 4.285 4.340 0.012 0.000 0.248 295 R C 0.472 176.789 176.300 0.027 0.000 1.155 295 R CA 1.927 58.051 56.100 0.040 0.000 0.979 295 R CB -0.379 29.938 30.300 0.027 0.000 0.869 295 R HN 0.570 nan 8.270 nan 0.000 0.452 296 N N -0.241 118.471 118.700 0.019 0.000 2.451 296 N HA 0.139 4.886 4.740 0.012 0.000 0.264 296 N C -0.194 175.324 175.510 0.013 0.000 1.167 296 N CA 0.017 53.071 53.050 0.007 0.000 0.898 296 N CB 1.123 39.608 38.487 -0.004 0.000 1.176 296 N HN 0.415 nan 8.380 nan 0.000 0.507 297 G N 1.168 109.987 108.800 0.031 0.000 2.481 297 G HA2 -0.258 3.709 3.960 0.012 0.000 0.230 297 G HA3 -0.258 3.709 3.960 0.012 0.000 0.230 297 G C -0.332 174.591 174.900 0.039 0.000 1.210 297 G CA -0.764 44.363 45.100 0.044 0.000 0.936 297 G HN 0.151 nan 8.290 nan 0.000 0.583 298 I N 1.613 122.202 120.570 0.032 0.000 2.519 298 I HA 0.384 4.562 4.170 0.012 0.000 0.287 298 I C 1.762 177.887 176.117 0.013 0.000 1.047 298 I CA -0.206 61.112 61.300 0.030 0.000 1.381 298 I CB 1.521 39.546 38.000 0.040 0.000 1.417 298 I HN 0.671 nan 8.210 nan 0.000 0.540 299 R N 3.977 124.489 120.500 0.019 0.000 2.074 299 R HA 0.114 4.462 4.340 0.012 0.000 0.218 299 R C -0.272 176.037 176.300 0.016 0.000 1.137 299 R CA 0.769 56.877 56.100 0.013 0.000 0.998 299 R CB 0.461 30.773 30.300 0.019 0.000 0.895 299 R HN 0.816 nan 8.270 nan 0.000 0.442 300 E N -0.697 119.518 120.200 0.025 0.000 2.422 300 E HA 0.148 4.505 4.350 0.012 0.000 0.289 300 E C -1.568 175.054 176.600 0.036 0.000 0.985 300 E CA -0.750 55.667 56.400 0.030 0.000 0.812 300 E CB 1.621 31.333 29.700 0.021 0.000 1.226 300 E HN -0.132 nan 8.360 nan 0.000 0.419 301 V N 4.155 124.095 119.914 0.044 0.000 2.488 301 V HA 0.251 4.378 4.120 0.012 0.000 0.277 301 V C 0.489 176.613 176.094 0.049 0.000 1.046 301 V CA -0.238 62.097 62.300 0.059 0.000 0.986 301 V CB 0.675 32.547 31.823 0.081 0.000 0.989 301 V HN 0.625 nan 8.190 nan 0.000 0.475 302 I N 4.053 124.657 120.570 0.057 0.000 2.472 302 I HA 0.236 4.414 4.170 0.012 0.000 0.290 302 I C 0.710 176.822 176.117 -0.008 0.000 1.016 302 I CA -0.164 61.154 61.300 0.029 0.000 1.348 302 I CB 1.017 39.052 38.000 0.058 0.000 1.417 302 I HN 0.637 nan 8.210 nan 0.000 0.521 303 E N 7.194 127.288 120.200 -0.176 0.000 2.026 303 E HA 0.210 4.567 4.350 0.012 0.000 0.253 303 E C -0.179 176.294 176.600 -0.212 0.000 1.056 303 E CA -0.448 55.659 56.400 -0.488 0.000 0.927 303 E CB 0.410 29.750 29.700 -0.601 0.000 1.172 303 E HN 0.439 nan 8.360 nan 0.000 0.445 304 I N -0.457 120.119 120.570 0.009 0.000 2.932 304 I HA -0.021 4.157 4.170 0.012 0.000 0.295 304 I C 0.470 176.592 176.117 0.009 0.000 1.227 304 I CA -0.030 61.322 61.300 0.086 0.000 1.429 304 I CB 0.458 38.590 38.000 0.221 0.000 1.339 304 I HN 0.336 nan 8.210 nan 0.000 0.589 305 E N 6.668 126.880 120.200 0.019 0.000 2.180 305 E HA 0.362 4.720 4.350 0.012 0.000 0.283 305 E C -1.242 175.380 176.600 0.036 0.000 1.061 305 E CA -0.606 55.794 56.400 0.001 0.000 0.861 305 E CB 0.790 30.495 29.700 0.009 0.000 1.056 305 E HN 0.641 nan 8.360 nan 0.000 0.407 306 L N 4.296 125.535 121.223 0.026 0.000 2.343 306 L HA 0.296 4.643 4.340 0.012 0.000 0.275 306 L C 0.932 177.827 176.870 0.042 0.000 1.056 306 L CA -0.820 54.048 54.840 0.047 0.000 0.804 306 L CB 1.099 43.189 42.059 0.052 0.000 1.203 306 L HN 0.686 nan 8.230 nan 0.000 0.440 307 N N 0.685 119.418 118.700 0.055 0.000 2.228 307 N HA -0.111 4.636 4.740 0.012 0.000 0.250 307 N C 0.150 175.688 175.510 0.047 0.000 1.249 307 N CA 0.497 53.578 53.050 0.053 0.000 0.884 307 N CB 0.296 38.824 38.487 0.069 0.000 0.947 307 N HN 0.555 nan 8.380 nan 0.000 0.419 308 D N -0.696 119.732 120.400 0.046 0.000 2.706 308 D HA 0.072 4.719 4.640 0.012 0.000 0.236 308 D C -0.480 175.855 176.300 0.059 0.000 1.231 308 D CA 0.103 54.129 54.000 0.044 0.000 0.828 308 D CB -0.499 40.320 40.800 0.032 0.000 1.015 308 D HN 0.529 nan 8.370 nan 0.000 0.484 309 D N -1.035 119.407 120.400 0.070 0.000 2.388 309 D HA 0.032 4.679 4.640 0.012 0.000 0.221 309 D C 0.774 177.140 176.300 0.109 0.000 1.133 309 D CA -0.246 53.805 54.000 0.084 0.000 0.831 309 D CB 0.470 41.320 40.800 0.082 0.000 0.962 309 D HN 0.130 nan 8.370 nan 0.000 0.502 310 E N 0.839 121.104 120.200 0.108 0.000 4.145 310 E HA 0.189 4.546 4.350 0.012 0.000 0.483 310 E C 0.102 176.823 176.600 0.201 0.000 0.739 310 E CA -0.660 55.818 56.400 0.131 0.000 2.968 310 E CB 0.422 30.169 29.700 0.079 0.000 2.129 310 E HN -0.141 nan 8.360 nan 0.000 0.614 311 K N 1.228 121.731 120.400 0.170 0.000 3.383 311 K HA -0.106 4.222 4.320 0.012 0.000 0.253 311 K C -0.031 176.686 176.600 0.195 0.000 0.695 311 K CA 0.256 56.650 56.287 0.179 0.000 0.976 311 K CB -0.407 32.044 32.500 -0.083 0.000 0.974 311 K HN 0.250 nan 8.250 nan 0.000 0.336 312 N N -0.616 118.239 118.700 0.259 0.000 2.836 312 N HA 0.077 4.825 4.740 0.012 0.000 0.311 312 N C 1.067 176.701 175.510 0.207 0.000 0.752 312 N CA -0.068 53.106 53.050 0.207 0.000 1.351 312 N CB 0.471 39.031 38.487 0.121 0.000 1.334 312 N HN 0.081 nan 8.380 nan 0.000 1.396 313 R N 0.080 120.688 120.500 0.181 0.000 2.064 313 R HA 0.151 4.499 4.340 0.012 0.000 0.221 313 R C 1.946 178.361 176.300 0.192 0.000 1.136 313 R CA 0.636 56.828 56.100 0.153 0.000 0.980 313 R CB -0.402 29.955 30.300 0.095 0.000 0.876 313 R HN 0.111 nan 8.270 nan 0.000 0.437 314 F N 1.484 121.468 119.950 0.056 0.000 2.186 314 F HA -0.179 4.354 4.527 0.012 0.000 0.299 314 F C 2.553 178.368 175.800 0.025 0.000 1.090 314 F CA 1.527 59.532 58.000 0.009 0.000 1.307 314 F CB -0.236 38.758 39.000 -0.011 0.000 1.019 314 F HN 0.120 nan 8.300 nan 0.000 0.489 315 H N -1.229 117.974 119.070 0.221 0.000 2.389 315 H HA -0.197 4.366 4.556 0.012 0.000 0.299 315 H C 2.330 177.643 175.328 -0.026 0.000 1.081 315 H CA 1.865 57.972 56.048 0.098 0.000 1.345 315 H CB -0.603 29.238 29.762 0.133 0.000 1.393 315 H HN 0.419 nan 8.280 nan 0.000 0.520 316 H N 0.098 119.054 119.070 -0.191 0.000 2.293 316 H HA -0.108 4.456 4.556 0.012 0.000 0.300 316 H C 2.338 177.526 175.328 -0.234 0.000 1.082 316 H CA 1.575 57.504 56.048 -0.197 0.000 1.308 316 H CB -0.019 29.710 29.762 -0.056 0.000 1.375 316 H HN 0.294 nan 8.280 nan 0.000 0.495 317 S N -0.039 115.481 115.700 -0.300 0.000 2.354 317 S HA -0.154 4.324 4.470 0.012 0.000 0.219 317 S C 2.480 176.815 174.600 -0.441 0.000 1.035 317 S CA 1.666 59.674 58.200 -0.320 0.000 1.037 317 S CB -0.697 62.331 63.200 -0.287 0.000 0.956 317 S HN 0.630 nan 8.310 nan 0.000 0.428 318 A N 1.297 123.782 122.820 -0.558 0.000 1.927 318 A HA -0.031 4.296 4.320 0.012 0.000 0.220 318 A C 2.387 179.733 177.584 -0.397 0.000 1.185 318 A CA 2.254 53.989 52.037 -0.503 0.000 0.639 318 A CB -1.325 17.382 19.000 -0.488 0.000 0.820 318 A HN 0.736 nan 8.150 nan 0.000 0.451 319 A N -1.612 120.934 122.820 -0.457 0.000 1.898 319 A HA -0.045 4.283 4.320 0.012 0.000 0.216 319 A C 2.292 179.665 177.584 -0.351 0.000 1.181 319 A CA 2.168 53.961 52.037 -0.407 0.000 0.620 319 A CB -1.286 17.419 19.000 -0.492 0.000 0.819 319 A HN 0.411 nan 8.150 nan 0.000 0.442 320 T N 0.326 114.629 114.554 -0.419 0.000 2.737 320 T HA -0.133 4.225 4.350 0.012 0.000 0.269 320 T C 1.729 176.293 174.700 -0.227 0.000 1.040 320 T CA 1.700 63.606 62.100 -0.323 0.000 1.142 320 T CB -0.339 68.323 68.868 -0.345 0.000 0.861 320 T HN 0.365 nan 8.240 nan 0.000 0.456 321 L N -0.146 120.933 121.223 -0.240 0.000 2.162 321 L HA 0.120 4.467 4.340 0.012 0.000 0.205 321 L C 2.500 179.239 176.870 -0.218 0.000 1.086 321 L CA 0.874 55.593 54.840 -0.202 0.000 0.778 321 L CB -0.240 41.697 42.059 -0.203 0.000 0.928 321 L HN 0.094 nan 8.230 nan 0.000 0.446 322 K N -0.103 120.153 120.400 -0.240 0.000 2.360 322 K HA -0.119 4.208 4.320 0.012 0.000 0.201 322 K C 1.950 178.419 176.600 -0.218 0.000 1.046 322 K CA 1.361 57.502 56.287 -0.245 0.000 0.945 322 K CB 0.153 32.521 32.500 -0.220 0.000 0.750 322 K HN 0.354 nan 8.250 nan 0.000 0.464 323 S N -1.877 113.712 115.700 -0.186 0.000 2.514 323 S HA 0.031 4.508 4.470 0.012 0.000 0.223 323 S C 1.706 176.237 174.600 -0.114 0.000 1.046 323 S CA -0.124 57.991 58.200 -0.142 0.000 0.914 323 S CB 0.291 63.412 63.200 -0.131 0.000 0.807 323 S HN 0.002 nan 8.310 nan 0.000 0.497 324 V N 2.302 122.148 119.914 -0.113 0.000 2.626 324 V HA 0.010 4.137 4.120 0.012 0.000 0.252 324 V C 2.137 178.200 176.094 -0.052 0.000 1.067 324 V CA 1.414 63.673 62.300 -0.068 0.000 1.081 324 V CB -0.760 31.023 31.823 -0.066 0.000 0.686 324 V HN 0.485 nan 8.190 nan 0.000 0.468 325 L N -0.536 120.604 121.223 -0.138 0.000 2.395 325 L HA 0.033 4.381 4.340 0.012 0.000 0.218 325 L C 2.320 179.049 176.870 -0.235 0.000 1.130 325 L CA 1.067 55.777 54.840 -0.217 0.000 0.826 325 L CB -0.459 41.321 42.059 -0.465 0.000 0.941 325 L HN 0.339 nan 8.230 nan 0.000 0.451 326 A N -0.340 122.392 122.820 -0.146 0.000 1.963 326 A HA -0.010 4.317 4.320 0.012 0.000 0.207 326 A C 2.342 179.910 177.584 -0.027 0.000 1.243 326 A CA 0.200 52.172 52.037 -0.110 0.000 0.728 326 A CB -0.225 18.706 19.000 -0.114 0.000 0.895 326 A HN 0.197 nan 8.150 nan 0.000 0.467 327 R N 0.198 120.685 120.500 -0.022 0.000 2.083 327 R HA -0.052 4.296 4.340 0.012 0.000 0.237 327 R C 1.304 177.636 176.300 0.053 0.000 1.137 327 R CA 1.270 57.375 56.100 0.008 0.000 0.951 327 R CB -0.358 29.937 30.300 -0.007 0.000 0.851 327 R HN 0.507 nan 8.270 nan 0.000 0.434 328 A N -1.011 121.863 122.820 0.090 0.000 2.275 328 A HA 0.482 4.809 4.320 0.012 0.000 0.282 328 A C 0.123 177.920 177.584 0.355 0.000 1.275 328 A CA -0.091 52.048 52.037 0.170 0.000 0.842 328 A CB 0.107 19.209 19.000 0.172 0.000 1.280 328 A HN 0.443 nan 8.150 nan 0.000 0.508 329 F N -2.951 117.016 119.950 0.029 0.000 2.184 329 F HA -0.297 4.237 4.527 0.012 0.000 0.320 329 F C 1.908 177.761 175.800 0.087 0.000 0.676 329 F CA 2.381 60.422 58.000 0.068 0.000 0.912 329 F CB -1.837 37.202 39.000 0.064 0.000 4.130 329 F HN 1.510 nan 8.300 nan 0.000 0.138 330 T N 1.335 115.996 114.554 0.178 0.000 1.665 330 T HA -0.385 3.972 4.350 0.012 0.000 0.074 330 T C 0.755 175.475 174.700 0.034 0.000 1.781 330 T CA 1.657 63.817 62.100 0.100 0.000 0.699 330 T CB -1.069 67.853 68.868 0.091 0.000 0.764 330 T HN 0.918 nan 8.240 nan 0.000 0.387 331 R N 0.000 120.510 120.500 0.017 0.000 2.786 331 R HA 0.000 4.347 4.340 0.012 0.000 0.208 331 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 331 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 331 R HN 0.000 nan 8.270 nan 0.000 0.535