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 2c2b_1_D DATA FIRST_RESID 35 DATA SEQUENCE AVNPFSAKYV PFNAAPGSTE SYSLDEIVYR SRSGGLLDVE HDMEALKRFD DATA SEQUENCE GAYWRDLFDS RVGKSTWPYG SGVWSKKEWV LPEIDDDDIV SAFEGNSNLF DATA SEQUENCE WAERFGKQFL GMNDLWVKHC GISHTGSFXD LGMTVLVSQV NRLRKMKRPV DATA SEQUENCE VGVGCASTGD TSAALSAYCA SAGIPSIVFL PANKISMAQL VQPIANGAFV DATA SEQUENCE LSIDTDFDGC MKLIREITAE LPIYLANSLN SLRLEGQKTA AIEILQQFDW DATA SEQUENCE QVPDWVIVPG GNLGNIYAFY KGFKMCQELG LVDRIPRMVC AQAANANPLY DATA SEQUENCE LHYKSGWKDX XXXXXXXXXX XXXXXXXXVS IDRAVYALKK CNGIVEEATE DATA SEQUENCE EELMDAMAQA DSTGMFICPH TGVALTALFK LRNQGVIAPT DRTVVVSTAH DATA SEQUENCE GLKFTQSKID YHSNAIPDMA CRFSNPPVDV KADFGAVMDV LKSYLGSN 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.599 177.584 0.025 0.000 1.274 35 A CA 0.000 52.059 52.037 0.036 0.000 0.836 35 A CB 0.000 19.024 19.000 0.041 0.000 0.831 36 V N -0.395 119.532 119.914 0.022 0.000 3.111 36 V HA 0.294 4.413 4.120 -0.002 0.000 0.381 36 V C 0.215 176.302 176.094 -0.011 0.000 1.387 36 V CA 0.231 62.534 62.300 0.005 0.000 1.550 36 V CB -1.107 30.720 31.823 0.007 0.000 1.305 36 V HN 0.628 nan 8.190 nan 0.000 0.494 37 N N 2.883 121.577 118.700 -0.010 0.000 2.446 37 N HA 0.497 5.236 4.740 -0.002 0.000 0.265 37 N C -0.879 174.564 175.510 -0.110 0.000 0.975 37 N CA -2.064 50.964 53.050 -0.036 0.000 0.928 37 N CB 2.118 40.644 38.487 0.064 0.000 1.160 37 N HN 0.189 nan 8.380 nan 0.000 0.495 38 P HA 0.073 nan 4.420 nan 0.000 0.229 38 P C -0.492 176.681 177.300 -0.211 0.000 1.160 38 P CA 0.547 63.452 63.100 -0.324 0.000 0.777 38 P CB 0.106 31.521 31.700 -0.474 0.000 0.814 39 F N 1.421 121.476 119.950 0.174 0.000 2.385 39 F HA 0.462 4.987 4.527 -0.003 0.000 0.336 39 F C 1.207 177.095 175.800 0.147 0.000 1.100 39 F CA -0.715 57.396 58.000 0.186 0.000 1.116 39 F CB 0.908 40.055 39.000 0.244 0.000 1.166 39 F HN -0.115 nan 8.300 nan 0.000 0.511 40 S N 0.668 116.561 115.700 0.321 0.000 2.570 40 S HA 0.962 5.431 4.470 -0.002 0.000 0.270 40 S C -1.263 173.404 174.600 0.112 0.000 1.149 40 S CA -0.772 57.536 58.200 0.179 0.000 0.837 40 S CB 1.780 65.043 63.200 0.105 0.000 1.124 40 S HN 1.139 nan 8.310 nan 0.000 0.465 41 A N 1.108 123.921 122.820 -0.012 0.000 2.572 41 A HA 0.942 5.260 4.320 -0.002 0.000 0.295 41 A C -1.129 176.334 177.584 -0.202 0.000 1.072 41 A CA -0.940 50.969 52.037 -0.213 0.000 0.691 41 A CB 1.653 20.352 19.000 -0.502 0.000 1.291 41 A HN 1.247 nan 8.150 nan 0.000 0.404 42 K N 0.456 120.719 120.400 -0.229 0.000 2.556 42 K HA 0.587 4.905 4.320 -0.002 0.000 0.274 42 K C -1.724 174.788 176.600 -0.147 0.000 0.966 42 K CA -0.778 55.401 56.287 -0.179 0.000 0.865 42 K CB 1.134 33.599 32.500 -0.058 0.000 1.444 42 K HN 0.548 nan 8.250 nan 0.000 0.433 43 Y N 0.675 121.010 120.300 0.058 0.000 2.442 43 Y HA 0.350 4.899 4.550 -0.002 0.000 0.330 43 Y C 0.008 175.978 175.900 0.116 0.000 1.129 43 Y CA -0.434 57.731 58.100 0.108 0.000 1.365 43 Y CB 1.508 40.075 38.460 0.179 0.000 1.233 43 Y HN 0.164 nan 8.280 nan 0.000 0.529 44 V N 5.404 125.485 119.914 0.278 0.000 2.808 44 V HA 0.314 4.433 4.120 -0.002 0.000 0.308 44 V C -2.370 173.833 176.094 0.182 0.000 1.099 44 V CA -2.503 59.899 62.300 0.170 0.000 0.920 44 V CB 2.363 34.240 31.823 0.091 0.000 1.014 44 V HN 0.545 nan 8.190 nan 0.000 0.425 45 P HA 0.007 nan 4.420 nan 0.000 0.266 45 P C 0.406 177.784 177.300 0.130 0.000 1.193 45 P CA 0.174 63.355 63.100 0.134 0.000 0.770 45 P CB 0.316 32.066 31.700 0.083 0.000 0.836 46 F N 2.595 122.539 119.950 -0.011 0.000 2.408 46 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 46 F C 0.863 176.600 175.800 -0.105 0.000 1.090 46 F CA 1.660 59.622 58.000 -0.063 0.000 1.427 46 F CB -0.023 38.912 39.000 -0.109 0.000 1.070 46 F HN 0.216 nan 8.300 nan 0.000 0.549 47 N N -0.835 117.732 118.700 -0.221 0.000 2.451 47 N HA 0.383 5.122 4.740 -0.002 0.000 0.143 47 N C -0.159 175.273 175.510 -0.129 0.000 1.871 47 N CA 0.821 53.700 53.050 -0.285 0.000 1.327 47 N CB -0.086 38.222 38.487 -0.298 0.000 1.276 47 N HN -0.130 nan 8.380 nan 0.000 0.483 48 A N 0.377 123.145 122.820 -0.087 0.000 2.917 48 A HA -0.024 4.294 4.320 -0.002 0.000 0.286 48 A C 1.287 178.842 177.584 -0.048 0.000 1.435 48 A CA 1.345 53.354 52.037 -0.047 0.000 0.737 48 A CB -2.027 16.960 19.000 -0.022 0.000 1.049 48 A HN 0.871 nan 8.150 nan 0.000 0.483 49 A N 0.874 123.661 122.820 -0.056 0.000 1.884 49 A HA 0.040 4.358 4.320 -0.002 0.000 0.219 49 A C 0.046 177.612 177.584 -0.029 0.000 1.197 49 A CA 1.895 53.905 52.037 -0.046 0.000 0.637 49 A CB -1.415 17.561 19.000 -0.042 0.000 0.827 49 A HN 1.130 nan 8.150 nan 0.000 0.450 50 P HA 0.271 nan 4.420 nan 0.000 0.259 50 P C 0.510 177.800 177.300 -0.016 0.000 1.635 50 P CA 0.812 63.902 63.100 -0.016 0.000 1.199 50 P CB -0.576 31.118 31.700 -0.011 0.000 1.850 51 G N 2.007 110.797 108.800 -0.017 0.000 2.305 51 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.287 51 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.287 51 G C 0.353 175.242 174.900 -0.019 0.000 1.036 51 G CA 0.288 45.378 45.100 -0.017 0.000 0.887 51 G HN 0.727 nan 8.290 nan 0.000 0.505 52 S N -0.570 115.117 115.700 -0.022 0.000 2.549 52 S HA 0.496 4.964 4.470 -0.002 0.000 0.283 52 S C 1.545 176.128 174.600 -0.029 0.000 1.320 52 S CA 1.036 59.221 58.200 -0.023 0.000 1.058 52 S CB 0.574 63.760 63.200 -0.022 0.000 0.882 52 S HN 1.215 nan 8.310 nan 0.000 0.498 53 T N 1.006 115.538 114.554 -0.037 0.000 3.200 53 T HA 0.315 4.663 4.350 -0.002 0.000 0.284 53 T C 0.184 174.837 174.700 -0.079 0.000 1.009 53 T CA -0.484 61.588 62.100 -0.048 0.000 0.907 53 T CB -0.137 68.706 68.868 -0.042 0.000 1.120 53 T HN 0.695 nan 8.240 nan 0.000 0.534 54 E N 2.519 122.668 120.200 -0.085 0.000 2.324 54 E HA 0.365 4.714 4.350 -0.002 0.000 0.271 54 E C -0.469 176.014 176.600 -0.195 0.000 1.028 54 E CA -0.135 56.170 56.400 -0.158 0.000 0.890 54 E CB 0.363 30.010 29.700 -0.088 0.000 1.004 54 E HN 0.590 nan 8.360 nan 0.000 0.431 55 S N 3.502 118.978 115.700 -0.374 0.000 2.547 55 S HA 0.466 4.935 4.470 -0.002 0.000 0.270 55 S C -1.482 172.822 174.600 -0.494 0.000 1.150 55 S CA -0.909 57.121 58.200 -0.284 0.000 0.850 55 S CB 0.661 63.802 63.200 -0.099 0.000 1.118 55 S HN 0.422 nan 8.310 nan 0.000 0.461 56 Y N 0.401 120.775 120.300 0.123 0.000 2.462 56 Y HA 0.697 5.246 4.550 -0.002 0.000 0.346 56 Y C 0.740 176.736 175.900 0.161 0.000 0.976 56 Y CA -0.826 57.363 58.100 0.149 0.000 1.044 56 Y CB 2.119 40.684 38.460 0.176 0.000 1.230 56 Y HN 0.848 nan 8.280 nan 0.000 0.455 57 S N 1.774 117.627 115.700 0.256 0.000 2.568 57 S HA 0.114 4.583 4.470 -0.002 0.000 0.282 57 S C 1.055 175.747 174.600 0.154 0.000 1.338 57 S CA -0.364 57.918 58.200 0.137 0.000 1.045 57 S CB 0.323 63.585 63.200 0.104 0.000 0.873 57 S HN 0.769 nan 8.310 nan 0.000 0.516 58 L N 2.691 123.884 121.223 -0.049 0.000 2.362 58 L HA -0.041 4.298 4.340 -0.002 0.000 0.219 58 L C 1.382 178.297 176.870 0.075 0.000 1.134 58 L CA 0.753 55.506 54.840 -0.144 0.000 0.807 58 L CB -0.332 41.575 42.059 -0.252 0.000 0.927 58 L HN 0.613 nan 8.230 nan 0.000 0.447 59 D N -0.234 120.214 120.400 0.079 0.000 2.347 59 D HA -0.011 4.628 4.640 -0.002 0.000 0.213 59 D C 0.629 176.995 176.300 0.109 0.000 0.985 59 D CA 0.471 54.519 54.000 0.079 0.000 0.879 59 D CB 0.153 40.986 40.800 0.056 0.000 0.919 59 D HN 0.410 nan 8.370 nan 0.000 0.526 60 E N 0.247 120.541 120.200 0.157 0.000 2.343 60 E HA 0.292 4.641 4.350 -0.002 0.000 0.269 60 E C -0.201 176.459 176.600 0.100 0.000 1.047 60 E CA -0.564 55.913 56.400 0.128 0.000 0.874 60 E CB 1.565 31.356 29.700 0.152 0.000 1.033 60 E HN -0.044 nan 8.360 nan 0.000 0.409 61 I N 2.904 123.482 120.570 0.014 0.000 2.291 61 I HA 0.087 4.256 4.170 -0.002 0.000 0.292 61 I C -0.523 175.371 176.117 -0.372 0.000 1.064 61 I CA -0.155 61.079 61.300 -0.110 0.000 1.269 61 I CB 0.458 38.446 38.000 -0.021 0.000 1.418 61 I HN 0.143 nan 8.210 nan 0.000 0.485 62 V N 3.009 122.542 119.914 -0.635 0.000 2.888 62 V HA 0.466 4.584 4.120 -0.002 0.000 0.309 62 V C -0.651 174.893 176.094 -0.916 0.000 1.114 62 V CA -0.613 61.247 62.300 -0.733 0.000 0.940 62 V CB 1.466 32.818 31.823 -0.785 0.000 1.021 62 V HN 0.579 nan 8.190 nan 0.000 0.426 63 Y N 1.948 122.026 120.300 -0.370 0.000 2.589 63 Y HA 0.440 4.989 4.550 -0.002 0.000 0.271 63 Y C 1.134 176.886 175.900 -0.247 0.000 1.107 63 Y CA -0.150 57.768 58.100 -0.304 0.000 1.273 63 Y CB 0.751 39.059 38.460 -0.252 0.000 1.266 63 Y HN 0.725 nan 8.280 nan 0.000 0.504 64 R N -0.377 120.066 120.500 -0.095 0.000 2.799 64 R HA 0.630 4.969 4.340 -0.002 0.000 0.270 64 R C -0.461 175.786 176.300 -0.088 0.000 1.010 64 R CA -0.740 55.318 56.100 -0.070 0.000 0.916 64 R CB 1.117 31.400 30.300 -0.027 0.000 1.228 64 R HN -0.032 nan 8.270 nan 0.000 0.469 65 S N -0.110 115.592 115.700 0.003 0.000 2.608 65 S HA 0.055 4.524 4.470 -0.002 0.000 0.261 65 S C 1.107 175.753 174.600 0.077 0.000 1.314 65 S CA -0.305 57.950 58.200 0.091 0.000 0.992 65 S CB 1.084 64.355 63.200 0.118 0.000 0.935 65 S HN 0.890 nan 8.310 nan 0.000 0.564 66 R N 0.152 120.737 120.500 0.142 0.000 2.152 66 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 66 R C 2.045 178.380 176.300 0.058 0.000 1.117 66 R CA 1.709 57.870 56.100 0.101 0.000 0.981 66 R CB -0.853 29.521 30.300 0.124 0.000 0.870 66 R HN 0.584 nan 8.270 nan 0.000 0.451 67 S N -0.715 115.019 115.700 0.057 0.000 2.406 67 S HA 0.059 4.528 4.470 -0.002 0.000 0.228 67 S C 1.435 176.052 174.600 0.028 0.000 1.020 67 S CA 1.361 59.584 58.200 0.039 0.000 0.965 67 S CB -0.228 62.996 63.200 0.040 0.000 0.798 67 S HN 0.788 nan 8.310 nan 0.000 0.488 68 G N -0.567 108.249 108.800 0.027 0.000 2.211 68 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.201 68 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.201 68 G C 0.450 175.357 174.900 0.011 0.000 0.997 68 G CA 0.099 45.206 45.100 0.012 0.000 0.652 68 G HN 0.915 nan 8.290 nan 0.000 0.500 69 G N -0.410 108.407 108.800 0.027 0.000 2.553 69 G HA2 0.580 4.538 3.960 -0.002 0.000 0.278 69 G HA3 0.580 4.538 3.960 -0.002 0.000 0.278 69 G C 0.396 175.311 174.900 0.025 0.000 1.349 69 G CA -0.594 44.525 45.100 0.032 0.000 1.037 69 G HN 0.620 nan 8.290 nan 0.000 0.508 70 L N -0.502 120.733 121.223 0.020 0.000 2.417 70 L HA 0.261 4.600 4.340 -0.002 0.000 0.268 70 L C 0.054 176.956 176.870 0.052 0.000 1.158 70 L CA -0.762 54.069 54.840 -0.014 0.000 0.819 70 L CB 0.978 42.956 42.059 -0.135 0.000 1.112 70 L HN 0.185 nan 8.230 nan 0.000 0.458 71 L N 1.845 123.087 121.223 0.031 0.000 2.416 71 L HA 0.477 4.815 4.340 -0.002 0.000 0.262 71 L C -0.298 176.670 176.870 0.163 0.000 1.093 71 L CA 0.224 55.119 54.840 0.091 0.000 0.801 71 L CB 1.154 43.196 42.059 -0.029 0.000 1.191 71 L HN 0.479 nan 8.230 nan 0.000 0.459 72 D N -0.051 120.504 120.400 0.259 0.000 2.990 72 D HA 0.283 4.921 4.640 -0.002 0.000 0.227 72 D C -1.411 175.050 176.300 0.267 0.000 1.249 72 D CA -0.266 53.906 54.000 0.286 0.000 0.891 72 D CB 2.365 43.364 40.800 0.332 0.000 1.647 72 D HN 0.093 nan 8.370 nan 0.000 0.530 73 V N 3.406 123.445 119.914 0.208 0.000 2.405 73 V HA 0.191 4.310 4.120 -0.002 0.000 0.264 73 V C 0.549 176.618 176.094 -0.042 0.000 1.048 73 V CA -0.165 62.146 62.300 0.018 0.000 0.966 73 V CB 0.889 32.679 31.823 -0.056 0.000 1.015 73 V HN 0.426 nan 8.190 nan 0.000 0.477 74 E N 5.118 125.257 120.200 -0.102 0.000 2.151 74 E HA 0.332 4.681 4.350 -0.002 0.000 0.275 74 E C -0.760 175.717 176.600 -0.205 0.000 0.936 74 E CA -0.697 55.660 56.400 -0.072 0.000 0.777 74 E CB 0.792 30.490 29.700 -0.003 0.000 1.108 74 E HN 0.746 nan 8.360 nan 0.000 0.401 75 H N 2.662 121.709 119.070 -0.038 0.000 2.483 75 H HA 0.067 4.622 4.556 -0.002 0.000 0.338 75 H C -0.618 174.693 175.328 -0.029 0.000 1.152 75 H CA -0.618 55.403 56.048 -0.045 0.000 1.264 75 H CB 1.460 31.154 29.762 -0.114 0.000 1.510 75 H HN 0.576 nan 8.280 nan 0.000 0.530 76 D N 3.074 123.556 120.400 0.136 0.000 2.398 76 D HA -0.047 4.591 4.640 -0.002 0.000 0.250 76 D C 1.054 177.417 176.300 0.103 0.000 1.287 76 D CA -0.055 54.012 54.000 0.112 0.000 0.992 76 D CB 0.341 41.228 40.800 0.144 0.000 1.071 76 D HN 0.338 nan 8.370 nan 0.000 0.514 77 M N 2.123 121.745 119.600 0.038 0.000 2.296 77 M HA -0.092 4.387 4.480 -0.002 0.000 0.265 77 M C 1.555 177.878 176.300 0.038 0.000 1.064 77 M CA 0.936 56.227 55.300 -0.015 0.000 1.109 77 M CB -0.473 32.096 32.600 -0.053 0.000 1.396 77 M HN 0.278 nan 8.290 nan 0.000 0.430 78 E N 0.725 120.959 120.200 0.057 0.000 2.110 78 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 78 E C 2.111 178.779 176.600 0.113 0.000 0.988 78 E CA 1.620 58.057 56.400 0.062 0.000 0.804 78 E CB -0.262 29.461 29.700 0.039 0.000 0.745 78 E HN 0.477 nan 8.360 nan 0.000 0.458 79 A N 0.075 123.003 122.820 0.180 0.000 1.930 79 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 79 A C 2.123 180.043 177.584 0.561 0.000 1.175 79 A CA 1.049 53.263 52.037 0.294 0.000 0.627 79 A CB -0.520 18.675 19.000 0.326 0.000 0.815 79 A HN 0.211 nan 8.150 nan 0.000 0.443 80 L N -1.014 120.513 121.223 0.505 0.000 2.109 80 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 80 L C 2.309 179.516 176.870 0.562 0.000 1.086 80 L CA 1.290 56.481 54.840 0.586 0.000 0.760 80 L CB -0.339 41.729 42.059 0.014 0.000 0.910 80 L HN 0.227 nan 8.230 nan 0.000 0.437 81 K N 0.085 120.645 120.400 0.267 0.000 2.519 81 K HA -0.081 4.238 4.320 -0.002 0.000 0.196 81 K C 1.816 178.487 176.600 0.117 0.000 1.041 81 K CA 0.616 57.010 56.287 0.178 0.000 0.954 81 K CB 0.010 32.552 32.500 0.070 0.000 0.774 81 K HN 0.243 nan 8.250 nan 0.000 0.480 82 R N -0.204 120.343 120.500 0.078 0.000 2.323 82 R HA 0.042 4.381 4.340 -0.002 0.000 0.198 82 R C -0.418 175.528 176.300 -0.591 0.000 0.988 82 R CA 0.390 56.342 56.100 -0.247 0.000 1.041 82 R CB 0.177 30.267 30.300 -0.350 0.000 0.926 82 R HN 0.002 nan 8.270 nan 0.000 0.476 83 F N 1.120 121.062 119.950 -0.014 0.000 2.493 83 F HA 0.135 4.661 4.527 -0.002 0.000 0.329 83 F C 0.233 175.999 175.800 -0.057 0.000 1.126 83 F CA -1.972 55.867 58.000 -0.268 0.000 0.937 83 F CB 1.151 39.684 39.000 -0.777 0.000 1.146 83 F HN -0.029 nan 8.300 nan 0.000 0.442 84 D N 1.205 121.644 120.400 0.065 0.000 2.363 84 D HA 0.130 4.769 4.640 -0.002 0.000 0.240 84 D C 1.472 177.882 176.300 0.184 0.000 1.236 84 D CA -0.171 53.892 54.000 0.105 0.000 0.927 84 D CB 0.508 41.331 40.800 0.039 0.000 1.150 84 D HN 0.613 nan 8.370 nan 0.000 0.458 85 G N -0.402 108.487 108.800 0.148 0.000 2.442 85 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 85 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 85 G C 1.482 176.390 174.900 0.014 0.000 1.141 85 G CA 1.316 46.492 45.100 0.127 0.000 0.763 85 G HN 0.687 nan 8.290 nan 0.000 0.554 86 A N -0.150 122.660 122.820 -0.016 0.000 1.930 86 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 86 A C 2.140 179.653 177.584 -0.118 0.000 1.175 86 A CA 1.603 53.591 52.037 -0.082 0.000 0.627 86 A CB -0.606 18.367 19.000 -0.044 0.000 0.815 86 A HN 0.493 nan 8.150 nan 0.000 0.443 87 Y N -0.912 119.261 120.300 -0.210 0.000 2.097 87 Y HA -0.284 4.264 4.550 -0.003 0.000 0.282 87 Y C 2.139 177.736 175.900 -0.505 0.000 1.152 87 Y CA 2.119 60.008 58.100 -0.351 0.000 1.136 87 Y CB -0.476 37.742 38.460 -0.404 0.000 0.975 87 Y HN 0.455 nan 8.280 nan 0.000 0.498 88 W N 0.484 121.620 121.300 -0.272 0.000 2.355 88 W HA -0.128 4.530 4.660 -0.003 0.000 0.309 88 W C 2.623 178.570 176.519 -0.953 0.000 1.206 88 W CA 1.359 58.243 57.345 -0.769 0.000 1.284 88 W CB -0.436 28.754 29.460 -0.451 0.000 1.145 88 W HN -0.137 nan 8.180 nan 0.000 0.502 89 R N 0.284 120.485 120.500 -0.498 0.000 2.112 89 R HA -0.202 4.137 4.340 -0.002 0.000 0.242 89 R C 1.638 177.800 176.300 -0.230 0.000 1.137 89 R CA 2.052 57.755 56.100 -0.663 0.000 0.944 89 R CB -0.875 28.913 30.300 -0.853 0.000 0.857 89 R HN 0.186 nan 8.270 nan 0.000 0.435 90 D N 0.553 120.781 120.400 -0.286 0.000 2.144 90 D HA -0.127 4.511 4.640 -0.002 0.000 0.200 90 D C 1.910 178.040 176.300 -0.284 0.000 0.978 90 D CA 0.710 54.580 54.000 -0.216 0.000 0.833 90 D CB -0.199 40.460 40.800 -0.235 0.000 0.961 90 D HN 0.046 nan 8.370 nan 0.000 0.470 91 L N 0.288 121.188 121.223 -0.537 0.000 1.994 91 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 91 L C 2.070 178.805 176.870 -0.224 0.000 1.071 91 L CA 1.557 56.067 54.840 -0.550 0.000 0.745 91 L CB -0.657 40.863 42.059 -0.898 0.000 0.892 91 L HN -0.135 nan 8.230 nan 0.000 0.431 92 F N 0.212 120.083 119.950 -0.132 0.000 2.171 92 F HA -0.170 4.355 4.527 -0.002 0.000 0.300 92 F C 2.366 178.177 175.800 0.019 0.000 1.090 92 F CA 1.131 59.103 58.000 -0.047 0.000 1.293 92 F CB -1.315 37.714 39.000 0.048 0.000 1.013 92 F HN 0.215 nan 8.300 nan 0.000 0.486 93 D N -0.409 120.148 120.400 0.262 0.000 2.219 93 D HA -0.112 4.527 4.640 -0.002 0.000 0.205 93 D C 2.344 178.688 176.300 0.073 0.000 0.970 93 D CA 1.510 55.616 54.000 0.177 0.000 0.851 93 D CB -0.487 40.441 40.800 0.214 0.000 0.943 93 D HN 0.312 nan 8.370 nan 0.000 0.488 94 S N -0.128 115.585 115.700 0.023 0.000 2.489 94 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 94 S C 1.784 176.391 174.600 0.012 0.000 0.995 94 S CA 0.200 58.395 58.200 -0.007 0.000 0.934 94 S CB 0.034 63.194 63.200 -0.066 0.000 0.771 94 S HN 0.158 nan 8.310 nan 0.000 0.522 95 R N 0.422 120.939 120.500 0.029 0.000 2.223 95 R HA 0.310 4.648 4.340 -0.002 0.000 0.198 95 R C 0.426 176.779 176.300 0.088 0.000 0.984 95 R CA 0.144 56.282 56.100 0.065 0.000 1.018 95 R CB -0.209 30.127 30.300 0.059 0.000 0.945 95 R HN 0.320 nan 8.270 nan 0.000 0.479 96 V N 1.904 121.852 119.914 0.056 0.000 2.506 96 V HA 0.030 4.148 4.120 -0.002 0.000 0.296 96 V C 1.105 177.226 176.094 0.045 0.000 1.004 96 V CA 1.636 63.949 62.300 0.022 0.000 1.150 96 V CB 0.212 32.025 31.823 -0.016 0.000 0.911 96 V HN 0.768 nan 8.190 nan 0.000 0.476 97 G N 4.949 113.778 108.800 0.048 0.000 2.220 97 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.269 97 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.269 97 G C 0.494 175.533 174.900 0.232 0.000 0.977 97 G CA 0.598 45.770 45.100 0.121 0.000 0.634 97 G HN 0.689 nan 8.290 nan 0.000 0.539 98 K N 0.724 121.236 120.400 0.187 0.000 2.234 98 K HA 0.366 4.685 4.320 -0.002 0.000 0.251 98 K C 1.781 178.516 176.600 0.225 0.000 1.011 98 K CA 0.553 56.948 56.287 0.179 0.000 0.889 98 K CB 0.604 33.191 32.500 0.145 0.000 1.011 98 K HN 0.530 nan 8.250 nan 0.000 0.505 99 S N -1.304 114.495 115.700 0.166 0.000 2.556 99 S HA 0.014 4.483 4.470 -0.002 0.000 0.216 99 S C 0.274 174.975 174.600 0.168 0.000 0.970 99 S CA -0.332 57.952 58.200 0.140 0.000 0.912 99 S CB -0.036 63.211 63.200 0.079 0.000 0.790 99 S HN 0.439 nan 8.310 nan 0.000 0.504 100 T N 3.868 118.540 114.554 0.197 0.000 2.752 100 T HA 0.105 4.453 4.350 -0.002 0.000 0.295 100 T C -0.265 174.575 174.700 0.235 0.000 0.923 100 T CA -0.511 61.722 62.100 0.221 0.000 1.112 100 T CB 0.040 69.053 68.868 0.242 0.000 0.884 100 T HN 0.520 nan 8.240 nan 0.000 0.525 101 W N 6.864 128.169 121.300 0.008 0.000 2.216 101 W HA 0.197 4.856 4.660 -0.002 0.000 0.326 101 W C -2.083 174.265 176.519 -0.284 0.000 1.319 101 W CA -2.209 55.083 57.345 -0.089 0.000 1.213 101 W CB 1.012 30.419 29.460 -0.088 0.000 1.171 101 W HN 0.491 nan 8.180 nan 0.000 0.557 102 P HA 0.062 nan 4.420 nan 0.000 0.269 102 P C 0.072 177.048 177.300 -0.541 0.000 1.478 102 P CA 0.177 62.482 63.100 -1.325 0.000 1.045 102 P CB -0.145 30.438 31.700 -1.862 0.000 1.512 103 Y N -0.050 120.207 120.300 -0.073 0.000 2.578 103 Y HA 0.169 4.718 4.550 -0.002 0.000 0.297 103 Y C 2.495 178.438 175.900 0.072 0.000 1.176 103 Y CA 0.766 58.881 58.100 0.025 0.000 1.315 103 Y CB -1.143 37.344 38.460 0.045 0.000 1.031 103 Y HN 0.046 nan 8.280 nan 0.000 0.524 104 G N -0.781 108.167 108.800 0.247 0.000 2.484 104 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 104 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 104 G C 0.961 175.956 174.900 0.159 0.000 1.130 104 G CA 0.504 45.811 45.100 0.345 0.000 0.784 104 G HN 0.336 nan 8.290 nan 0.000 0.543 105 S N -0.117 115.668 115.700 0.141 0.000 2.576 105 S HA 0.423 4.891 4.470 -0.002 0.000 0.276 105 S C 1.790 176.331 174.600 -0.098 0.000 1.339 105 S CA 0.250 58.459 58.200 0.014 0.000 1.039 105 S CB 1.364 64.692 63.200 0.212 0.000 0.902 105 S HN 0.222 nan 8.310 nan 0.000 0.516 106 G N 2.817 111.503 108.800 -0.191 0.000 2.498 106 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.219 106 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.219 106 G C 1.026 175.754 174.900 -0.286 0.000 1.119 106 G CA 0.878 45.842 45.100 -0.226 0.000 0.766 106 G HN 0.604 nan 8.290 nan 0.000 0.552 107 V N -0.984 118.735 119.914 -0.326 0.000 2.403 107 V HA 0.033 4.152 4.120 -0.002 0.000 0.239 107 V C 2.161 177.932 176.094 -0.537 0.000 1.041 107 V CA 0.996 62.969 62.300 -0.544 0.000 1.051 107 V CB -0.643 30.696 31.823 -0.806 0.000 0.704 107 V HN 0.550 nan 8.190 nan 0.000 0.472 108 W N 1.131 122.343 121.300 -0.147 0.000 2.825 108 W HA -0.025 4.634 4.660 -0.002 0.000 0.243 108 W C 2.591 179.104 176.519 -0.009 0.000 1.293 108 W CA 0.786 58.053 57.345 -0.130 0.000 1.403 108 W CB -0.569 28.742 29.460 -0.248 0.000 1.134 108 W HN 0.329 nan 8.180 nan 0.000 0.666 109 S N 0.519 116.275 115.700 0.094 0.000 2.447 109 S HA -0.129 4.339 4.470 -0.002 0.000 0.233 109 S C 1.157 175.704 174.600 -0.089 0.000 1.006 109 S CA 0.839 59.094 58.200 0.091 0.000 0.957 109 S CB -0.257 62.923 63.200 -0.033 0.000 0.773 109 S HN 0.183 nan 8.310 nan 0.000 0.507 110 K N 1.180 121.372 120.400 -0.347 0.000 2.681 110 K HA 0.352 4.670 4.320 -0.002 0.000 0.211 110 K C 1.173 177.641 176.600 -0.219 0.000 1.075 110 K CA -0.221 55.675 56.287 -0.653 0.000 1.141 110 K CB 0.455 32.278 32.500 -1.128 0.000 0.896 110 K HN 0.267 nan 8.250 nan 0.000 0.470 111 K N 1.596 122.049 120.400 0.088 0.000 2.059 111 K HA -0.290 4.028 4.320 -0.002 0.000 0.212 111 K C 0.792 177.522 176.600 0.216 0.000 1.050 111 K CA 1.962 58.403 56.287 0.257 0.000 0.927 111 K CB 0.180 32.949 32.500 0.448 0.000 0.714 111 K HN 0.137 nan 8.250 nan 0.000 0.447 112 E N -0.724 119.606 120.200 0.216 0.000 2.219 112 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 112 E C 1.194 177.884 176.600 0.151 0.000 0.998 112 E CA 1.461 57.966 56.400 0.175 0.000 0.818 112 E CB -0.148 29.594 29.700 0.071 0.000 0.741 112 E HN 0.500 nan 8.360 nan 0.000 0.477 113 W N -1.218 119.895 121.300 -0.312 0.000 3.220 113 W HA 0.289 4.947 4.660 -0.003 0.000 0.328 113 W C 1.142 177.334 176.519 -0.545 0.000 1.205 113 W CA -0.311 56.681 57.345 -0.589 0.000 1.773 113 W CB -0.078 29.050 29.460 -0.553 0.000 1.086 113 W HN -0.102 nan 8.180 nan 0.000 0.622 114 V N -0.686 119.239 119.914 0.018 0.000 3.240 114 V HA 0.251 4.370 4.120 -0.002 0.000 0.218 114 V C 0.436 176.662 176.094 0.219 0.000 1.190 114 V CA 0.490 62.812 62.300 0.037 0.000 1.280 114 V CB 0.034 31.725 31.823 -0.219 0.000 1.244 114 V HN -0.310 nan 8.190 nan 0.000 0.512 115 L N 2.475 123.853 121.223 0.258 0.000 2.470 115 L HA 0.346 4.685 4.340 -0.002 0.000 0.253 115 L C -1.886 175.162 176.870 0.295 0.000 1.163 115 L CA -1.096 53.918 54.840 0.290 0.000 0.932 115 L CB 2.138 44.407 42.059 0.349 0.000 1.213 115 L HN 0.223 nan 8.230 nan 0.000 0.485 116 P HA -0.130 nan 4.420 nan 0.000 0.222 116 P C 0.755 178.212 177.300 0.261 0.000 1.147 116 P CA 1.189 64.478 63.100 0.315 0.000 0.790 116 P CB 0.561 32.492 31.700 0.384 0.000 0.780 117 E N -1.028 119.289 120.200 0.194 0.000 2.472 117 E HA 0.147 4.496 4.350 -0.002 0.000 0.196 117 E C 0.885 177.547 176.600 0.102 0.000 1.033 117 E CA -0.464 56.019 56.400 0.139 0.000 0.886 117 E CB 0.178 29.940 29.700 0.103 0.000 0.944 117 E HN 0.241 nan 8.360 nan 0.000 0.492 118 I N 1.837 122.469 120.570 0.103 0.000 2.529 118 I HA -0.019 4.149 4.170 -0.002 0.000 0.284 118 I C 0.008 176.137 176.117 0.020 0.000 1.082 118 I CA -0.118 61.211 61.300 0.049 0.000 1.406 118 I CB 0.731 38.749 38.000 0.030 0.000 1.405 118 I HN -0.103 nan 8.210 nan 0.000 0.548 119 D N 4.788 125.191 120.400 0.004 0.000 2.382 119 D HA -0.011 4.627 4.640 -0.002 0.000 0.245 119 D C 0.784 177.061 176.300 -0.038 0.000 1.120 119 D CA -0.077 53.925 54.000 0.003 0.000 0.890 119 D CB 0.929 41.738 40.800 0.015 0.000 1.201 119 D HN 0.458 nan 8.370 nan 0.000 0.433 120 D N 1.927 122.312 120.400 -0.025 0.000 2.182 120 D HA -0.150 4.488 4.640 -0.002 0.000 0.201 120 D C 0.769 177.167 176.300 0.164 0.000 0.986 120 D CA 0.977 54.961 54.000 -0.026 0.000 0.847 120 D CB 0.057 40.870 40.800 0.023 0.000 0.942 120 D HN 0.499 nan 8.370 nan 0.000 0.467 121 D N 0.272 120.732 120.400 0.100 0.000 2.363 121 D HA -0.058 4.580 4.640 -0.002 0.000 0.226 121 D C 0.691 177.015 176.300 0.039 0.000 1.020 121 D CA 0.504 54.548 54.000 0.074 0.000 0.892 121 D CB 0.168 40.981 40.800 0.021 0.000 0.900 121 D HN 0.203 nan 8.370 nan 0.000 0.531 122 D N -0.284 120.124 120.400 0.012 0.000 2.407 122 D HA 0.134 4.772 4.640 -0.002 0.000 0.208 122 D C 0.823 177.096 176.300 -0.045 0.000 1.083 122 D CA -0.175 53.816 54.000 -0.015 0.000 0.844 122 D CB 1.175 41.959 40.800 -0.025 0.000 0.967 122 D HN 0.214 nan 8.370 nan 0.000 0.506 123 I N 1.432 121.945 120.570 -0.095 0.000 2.556 123 I HA 0.002 4.171 4.170 -0.002 0.000 0.284 123 I C 0.038 176.170 176.117 0.025 0.000 1.114 123 I CA -0.152 60.979 61.300 -0.281 0.000 1.418 123 I CB 1.271 38.770 38.000 -0.834 0.000 1.394 123 I HN -0.338 nan 8.210 nan 0.000 0.552 124 V N 5.737 125.678 119.914 0.046 0.000 2.275 124 V HA 0.235 4.354 4.120 -0.002 0.000 0.272 124 V C 0.100 176.404 176.094 0.349 0.000 1.028 124 V CA -0.247 62.184 62.300 0.218 0.000 0.810 124 V CB 0.680 32.638 31.823 0.225 0.000 1.043 124 V HN 0.754 nan 8.190 nan 0.000 0.453 125 S N 3.408 119.337 115.700 0.382 0.000 2.503 125 S HA 0.779 5.247 4.470 -0.002 0.000 0.301 125 S C 0.342 175.165 174.600 0.371 0.000 1.087 125 S CA 0.099 58.550 58.200 0.420 0.000 1.042 125 S CB 1.760 65.062 63.200 0.170 0.000 1.043 125 S HN 0.911 nan 8.310 nan 0.000 0.489 126 A N 3.686 126.706 122.820 0.333 0.000 2.855 126 A HA 0.491 4.810 4.320 -0.002 0.000 0.301 126 A C 0.356 178.180 177.584 0.400 0.000 1.076 126 A CA -0.614 51.548 52.037 0.208 0.000 1.004 126 A CB -1.137 17.738 19.000 -0.209 0.000 1.152 126 A HN 1.395 nan 8.150 nan 0.000 0.531 127 F N 0.355 120.437 119.950 0.219 0.000 3.084 127 F HA -0.270 4.256 4.527 -0.002 0.000 0.286 127 F C 1.198 177.098 175.800 0.166 0.000 0.855 127 F CA 0.424 58.533 58.000 0.183 0.000 1.091 127 F CB -0.559 38.537 39.000 0.160 0.000 1.177 127 F HN 0.695 nan 8.300 nan 0.000 0.542 128 E N 1.593 121.922 120.200 0.215 0.000 2.442 128 E HA 0.422 4.770 4.350 -0.002 0.000 0.260 128 E C 1.108 177.683 176.600 -0.041 0.000 1.148 128 E CA 0.576 57.049 56.400 0.123 0.000 0.976 128 E CB 0.315 30.128 29.700 0.190 0.000 0.967 128 E HN 0.758 nan 8.360 nan 0.000 0.454 129 G N 1.811 110.590 108.800 -0.034 0.000 2.598 129 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.244 129 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.244 129 G C 0.072 174.890 174.900 -0.138 0.000 1.302 129 G CA 0.068 45.110 45.100 -0.096 0.000 0.903 129 G HN 0.860 nan 8.290 nan 0.000 0.575 130 N N -1.401 117.198 118.700 -0.169 0.000 2.708 130 N HA -0.220 4.518 4.740 -0.002 0.000 0.251 130 N C 0.751 176.214 175.510 -0.079 0.000 1.123 130 N CA 1.923 54.873 53.050 -0.167 0.000 0.739 130 N CB -1.725 36.596 38.487 -0.276 0.000 1.113 130 N HN 1.948 nan 8.380 nan 0.000 0.561 131 S N -0.063 115.619 115.700 -0.030 0.000 2.580 131 S HA 0.128 4.597 4.470 -0.002 0.000 0.274 131 S C 0.372 175.006 174.600 0.057 0.000 1.329 131 S CA -0.806 57.422 58.200 0.047 0.000 1.036 131 S CB 1.722 64.978 63.200 0.093 0.000 0.919 131 S HN 0.323 nan 8.310 nan 0.000 0.515 132 N N 0.943 119.718 118.700 0.126 0.000 2.411 132 N HA -0.040 4.699 4.740 -0.002 0.000 0.261 132 N C -0.830 174.759 175.510 0.132 0.000 1.248 132 N CA -0.451 52.693 53.050 0.157 0.000 0.885 132 N CB 0.093 38.751 38.487 0.286 0.000 1.062 132 N HN 0.550 nan 8.380 nan 0.000 0.471 133 L N 6.658 127.932 121.223 0.085 0.000 2.358 133 L HA 0.277 4.616 4.340 -0.002 0.000 0.274 133 L C -0.843 176.252 176.870 0.375 0.000 1.136 133 L CA -0.281 54.630 54.840 0.120 0.000 0.970 133 L CB -0.669 41.301 42.059 -0.148 0.000 1.314 133 L HN 0.412 nan 8.230 nan 0.000 0.427 134 F N 3.876 123.903 119.950 0.128 0.000 2.506 134 F HA 0.140 4.665 4.527 -0.002 0.000 0.371 134 F C -0.203 175.716 175.800 0.198 0.000 1.078 134 F CA -0.308 57.773 58.000 0.135 0.000 1.195 134 F CB 0.341 39.284 39.000 -0.095 0.000 1.099 134 F HN 0.542 nan 8.300 nan 0.000 0.548 135 W N 8.022 128.982 121.300 -0.566 0.000 2.546 135 W HA 0.442 5.101 4.660 -0.002 0.000 0.323 135 W C -0.505 175.653 176.519 -0.601 0.000 1.272 135 W CA -1.722 55.037 57.345 -0.977 0.000 1.404 135 W CB 0.050 28.749 29.460 -1.268 0.000 1.411 135 W HN 0.649 nan 8.180 nan 0.000 0.480 136 A N 5.706 128.410 122.820 -0.193 0.000 2.981 136 A HA 0.055 4.374 4.320 -0.002 0.000 0.280 136 A C 1.461 178.765 177.584 -0.465 0.000 1.743 136 A CA 0.145 52.166 52.037 -0.026 0.000 1.430 136 A CB -0.564 18.600 19.000 0.273 0.000 1.085 136 A HN 0.845 nan 8.150 nan 0.000 0.597 137 E N 1.748 121.362 120.200 -0.977 0.000 2.016 137 E HA -0.171 4.178 4.350 -0.002 0.000 0.190 137 E C 2.053 178.372 176.600 -0.469 0.000 0.985 137 E CA 0.975 56.667 56.400 -1.180 0.000 0.802 137 E CB -0.055 28.637 29.700 -1.681 0.000 0.762 137 E HN 0.743 nan 8.360 nan 0.000 0.448 138 R N -0.508 119.834 120.500 -0.263 0.000 2.066 138 R HA -0.139 4.199 4.340 -0.002 0.000 0.232 138 R C 2.393 178.749 176.300 0.093 0.000 1.131 138 R CA 1.463 57.521 56.100 -0.069 0.000 0.955 138 R CB -0.405 29.899 30.300 0.007 0.000 0.851 138 R HN 0.236 nan 8.270 nan 0.000 0.432 139 F N 0.607 120.585 119.950 0.047 0.000 2.102 139 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 139 F C 1.957 177.851 175.800 0.157 0.000 1.105 139 F CA 1.901 60.005 58.000 0.174 0.000 1.239 139 F CB -0.794 38.218 39.000 0.020 0.000 0.991 139 F HN 0.072 nan 8.300 nan 0.000 0.474 140 G N 0.135 108.913 108.800 -0.037 0.000 2.433 140 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 140 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 140 G C 1.737 176.554 174.900 -0.139 0.000 1.186 140 G CA 0.852 45.876 45.100 -0.127 0.000 0.779 140 G HN 0.355 nan 8.290 nan 0.000 0.543 141 K N -0.332 119.993 120.400 -0.125 0.000 2.155 141 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 141 K C 2.516 179.029 176.600 -0.146 0.000 1.052 141 K CA 1.019 57.239 56.287 -0.112 0.000 0.948 141 K CB -0.037 32.398 32.500 -0.109 0.000 0.728 141 K HN 0.363 nan 8.250 nan 0.000 0.448 142 Q N -0.663 119.027 119.800 -0.184 0.000 2.204 142 Q HA 0.004 4.343 4.340 -0.002 0.000 0.198 142 Q C 1.182 176.886 176.000 -0.493 0.000 0.946 142 Q CA 1.035 56.636 55.803 -0.337 0.000 0.859 142 Q CB 0.308 28.803 28.738 -0.405 0.000 0.946 142 Q HN 0.208 nan 8.270 nan 0.000 0.474 143 F N -1.192 118.581 119.950 -0.295 0.000 2.622 143 F HA 0.198 4.723 4.527 -0.003 0.000 0.288 143 F C 1.305 176.954 175.800 -0.252 0.000 1.120 143 F CA 0.293 58.101 58.000 -0.320 0.000 1.423 143 F CB 0.732 39.396 39.000 -0.559 0.000 1.127 143 F HN -0.037 nan 8.300 nan 0.000 0.588 144 L N -1.248 119.893 121.223 -0.137 0.000 3.086 144 L HA 0.391 4.729 4.340 -0.002 0.000 0.274 144 L C 1.227 178.049 176.870 -0.081 0.000 1.184 144 L CA 0.248 55.029 54.840 -0.098 0.000 1.002 144 L CB 0.499 42.471 42.059 -0.144 0.000 1.383 144 L HN 0.157 nan 8.230 nan 0.000 0.582 145 G N 1.563 110.311 108.800 -0.086 0.000 2.273 145 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.280 145 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.280 145 G C -0.006 174.876 174.900 -0.030 0.000 1.047 145 G CA 0.445 45.509 45.100 -0.059 0.000 0.869 145 G HN 0.293 nan 8.290 nan 0.000 0.502 146 M N 0.315 119.900 119.600 -0.024 0.000 2.311 146 M HA 0.332 4.810 4.480 -0.002 0.000 0.325 146 M C 1.104 177.444 176.300 0.066 0.000 1.061 146 M CA -0.833 54.485 55.300 0.030 0.000 0.957 146 M CB 1.546 34.173 32.600 0.044 0.000 1.646 146 M HN 0.217 nan 8.290 nan 0.000 0.434 147 N N 0.034 118.809 118.700 0.125 0.000 2.299 147 N HA -0.009 4.730 4.740 -0.002 0.000 0.187 147 N C -0.325 175.410 175.510 0.375 0.000 1.099 147 N CA 0.349 53.529 53.050 0.217 0.000 0.867 147 N CB 0.455 39.051 38.487 0.181 0.000 0.974 147 N HN 0.590 nan 8.380 nan 0.000 0.477 148 D N 0.604 121.183 120.400 0.299 0.000 2.945 148 D HA 0.204 4.842 4.640 -0.002 0.000 0.366 148 D C -1.341 175.188 176.300 0.382 0.000 1.352 148 D CA -0.462 53.752 54.000 0.356 0.000 0.810 148 D CB 0.003 40.988 40.800 0.309 0.000 1.170 148 D HN 0.114 nan 8.370 nan 0.000 0.461 149 L N 1.064 122.441 121.223 0.256 0.000 2.282 149 L HA 0.640 4.979 4.340 -0.002 0.000 0.288 149 L C -1.479 175.491 176.870 0.166 0.000 1.033 149 L CA -0.321 54.679 54.840 0.266 0.000 0.807 149 L CB 0.484 42.666 42.059 0.205 0.000 1.209 149 L HN -0.062 nan 8.230 nan 0.000 0.423 150 W N 4.306 125.810 121.300 0.340 0.000 2.761 150 W HA 0.715 5.374 4.660 -0.002 0.000 0.340 150 W C -0.980 175.653 176.519 0.190 0.000 1.072 150 W CA -0.781 56.747 57.345 0.305 0.000 1.215 150 W CB 1.904 31.545 29.460 0.302 0.000 1.420 150 W HN 0.198 nan 8.180 nan 0.000 0.519 151 V N 2.843 122.955 119.914 0.329 0.000 2.444 151 V HA 0.284 4.402 4.120 -0.002 0.000 0.294 151 V C -0.302 175.751 176.094 -0.068 0.000 1.022 151 V CA -1.373 60.971 62.300 0.073 0.000 0.850 151 V CB 1.367 33.139 31.823 -0.085 0.000 0.992 151 V HN 0.335 nan 8.190 nan 0.000 0.426 152 K N 3.121 123.521 120.400 -0.001 0.000 2.284 152 K HA 0.270 4.589 4.320 -0.002 0.000 0.287 152 K C 0.001 176.621 176.600 0.033 0.000 1.081 152 K CA 0.216 56.514 56.287 0.019 0.000 0.910 152 K CB -0.113 32.441 32.500 0.089 0.000 1.088 152 K HN 0.733 nan 8.250 nan 0.000 0.478 153 H N 4.161 123.292 119.070 0.101 0.000 2.680 153 H HA 0.112 4.666 4.556 -0.002 0.000 0.224 153 H C 0.383 175.764 175.328 0.087 0.000 1.866 153 H CA -0.781 55.302 56.048 0.058 0.000 1.302 153 H CB -0.030 29.751 29.762 0.031 0.000 1.709 153 H HN 0.724 nan 8.280 nan 0.000 0.537 154 C N 0.360 119.796 119.300 0.227 0.000 2.449 154 C HA -0.065 4.394 4.460 -0.002 0.000 0.283 154 C C 2.711 177.853 174.990 0.253 0.000 1.453 154 C CA 0.845 60.003 59.018 0.234 0.000 1.779 154 C CB -1.068 26.838 27.740 0.277 0.000 1.779 154 C HN 0.935 nan 8.230 nan 0.000 0.546 155 G N 0.653 109.589 108.800 0.228 0.000 2.484 155 G HA2 0.022 3.980 3.960 -0.002 0.000 0.218 155 G HA3 0.022 3.980 3.960 -0.002 0.000 0.218 155 G C 0.667 175.727 174.900 0.267 0.000 1.130 155 G CA 0.111 45.351 45.100 0.234 0.000 0.784 155 G HN 0.617 nan 8.290 nan 0.000 0.543 156 I N 2.740 123.440 120.570 0.217 0.000 2.270 156 I HA 0.244 4.413 4.170 -0.002 0.000 0.300 156 I C 0.205 176.441 176.117 0.199 0.000 1.186 156 I CA -0.240 61.201 61.300 0.236 0.000 1.431 156 I CB -0.083 38.025 38.000 0.180 0.000 1.485 156 I HN 0.139 nan 8.210 nan 0.000 0.650 157 S N 1.768 117.589 115.700 0.203 0.000 2.705 157 S HA 0.292 4.760 4.470 -0.002 0.000 0.280 157 S C 0.840 175.559 174.600 0.198 0.000 1.174 157 S CA -0.766 57.556 58.200 0.203 0.000 0.823 157 S CB 1.444 64.775 63.200 0.218 0.000 1.162 157 S HN 0.478 nan 8.310 nan 0.000 0.487 158 H N 1.420 120.571 119.070 0.135 0.000 2.321 158 H HA -0.128 4.426 4.556 -0.002 0.000 0.295 158 H C 1.695 177.066 175.328 0.073 0.000 1.102 158 H CA 2.825 58.927 56.048 0.089 0.000 1.266 158 H CB -0.324 29.470 29.762 0.054 0.000 1.363 158 H HN 0.869 nan 8.280 nan 0.000 0.492 159 T N -3.904 110.819 114.554 0.281 0.000 3.085 159 T HA 0.351 4.700 4.350 -0.002 0.000 0.264 159 T C 1.316 176.096 174.700 0.134 0.000 1.019 159 T CA 0.651 62.868 62.100 0.195 0.000 0.910 159 T CB 0.487 69.496 68.868 0.235 0.000 1.059 159 T HN 0.542 nan 8.240 nan 0.000 0.542 160 G N 1.092 109.985 108.800 0.153 0.000 2.157 160 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.239 160 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.239 160 G C 0.148 175.178 174.900 0.216 0.000 0.982 160 G CA 0.295 45.498 45.100 0.172 0.000 0.650 160 G HN 1.548 nan 8.290 nan 0.000 0.527 161 S N -0.739 115.075 115.700 0.191 0.000 2.685 161 S HA 0.842 5.311 4.470 -0.002 0.000 0.282 161 S C 0.073 174.781 174.600 0.181 0.000 1.159 161 S CA -0.362 57.958 58.200 0.201 0.000 0.833 161 S CB 1.770 65.042 63.200 0.120 0.000 1.151 161 S HN 1.611 nan 8.310 nan 0.000 0.485 165 L N 1.150 122.337 121.223 -0.060 0.000 2.046 165 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 165 L C 2.430 179.192 176.870 -0.181 0.000 1.077 165 L CA 2.111 56.886 54.840 -0.109 0.000 0.747 165 L CB -0.504 41.532 42.059 -0.040 0.000 0.896 165 L HN 0.123 nan 8.230 nan 0.000 0.432 166 G N -0.788 107.923 108.800 -0.148 0.000 2.396 166 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.214 166 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.214 166 G C 1.583 176.380 174.900 -0.172 0.000 1.166 166 G CA 0.125 45.146 45.100 -0.131 0.000 0.793 166 G HN 0.054 nan 8.290 nan 0.000 0.533 167 M N 0.941 120.380 119.600 -0.268 0.000 2.296 167 M HA 0.014 4.493 4.480 -0.002 0.000 0.265 167 M C 2.561 178.551 176.300 -0.516 0.000 1.064 167 M CA 1.099 56.187 55.300 -0.353 0.000 1.109 167 M CB -1.228 31.140 32.600 -0.388 0.000 1.396 167 M HN 0.281 nan 8.290 nan 0.000 0.430 168 T N 0.303 114.494 114.554 -0.605 0.000 2.867 168 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 168 T C 1.799 176.604 174.700 0.174 0.000 1.057 168 T CA 1.026 62.980 62.100 -0.244 0.000 1.136 168 T CB 0.085 68.999 68.868 0.077 0.000 0.874 168 T HN 0.149 nan 8.240 nan 0.000 0.466 169 V N 1.114 121.041 119.914 0.022 0.000 2.346 169 V HA 0.051 4.170 4.120 -0.002 0.000 0.244 169 V C 2.491 178.647 176.094 0.103 0.000 1.037 169 V CA 1.408 63.773 62.300 0.108 0.000 1.029 169 V CB -0.666 31.095 31.823 -0.102 0.000 0.663 169 V HN 0.442 nan 8.190 nan 0.000 0.454 170 L N -0.026 121.207 121.223 0.016 0.000 1.970 170 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 170 L C 2.454 179.301 176.870 -0.037 0.000 1.071 170 L CA 1.839 56.678 54.840 -0.002 0.000 0.751 170 L CB -0.247 41.827 42.059 0.026 0.000 0.889 170 L HN 0.141 nan 8.230 nan 0.000 0.432 171 V N -0.695 119.211 119.914 -0.013 0.000 2.332 171 V HA -0.296 3.822 4.120 -0.002 0.000 0.248 171 V C 2.621 178.736 176.094 0.035 0.000 1.055 171 V CA 1.952 64.263 62.300 0.017 0.000 1.038 171 V CB -0.479 31.392 31.823 0.080 0.000 0.651 171 V HN 0.471 nan 8.190 nan 0.000 0.450 172 S N -0.656 115.094 115.700 0.084 0.000 2.370 172 S HA -0.326 4.142 4.470 -0.002 0.000 0.226 172 S C 2.018 176.630 174.600 0.020 0.000 1.033 172 S CA 2.070 60.306 58.200 0.060 0.000 1.011 172 S CB -0.327 62.932 63.200 0.098 0.000 0.852 172 S HN 0.645 nan 8.310 nan 0.000 0.457 173 Q N 1.102 120.916 119.800 0.023 0.000 2.046 173 Q HA -0.040 4.298 4.340 -0.002 0.000 0.200 173 Q C 2.009 177.960 176.000 -0.081 0.000 0.975 173 Q CA 1.581 57.371 55.803 -0.021 0.000 0.836 173 Q CB -0.554 28.168 28.738 -0.028 0.000 0.896 173 Q HN 0.342 nan 8.270 nan 0.000 0.428 174 V N 1.382 121.209 119.914 -0.146 0.000 2.332 174 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 174 V C 2.191 178.250 176.094 -0.058 0.000 1.055 174 V CA 1.979 64.184 62.300 -0.158 0.000 1.038 174 V CB -0.955 30.756 31.823 -0.188 0.000 0.651 174 V HN 0.493 nan 8.190 nan 0.000 0.450 175 N N 0.482 119.165 118.700 -0.028 0.000 2.104 175 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 175 N C 2.023 177.528 175.510 -0.009 0.000 1.024 175 N CA 1.889 54.935 53.050 -0.006 0.000 0.853 175 N CB -0.349 38.143 38.487 0.009 0.000 1.008 175 N HN 0.440 nan 8.380 nan 0.000 0.424 176 R N 0.284 120.775 120.500 -0.013 0.000 2.083 176 R HA -0.096 4.243 4.340 -0.002 0.000 0.237 176 R C 2.090 178.388 176.300 -0.003 0.000 1.137 176 R CA 1.320 57.416 56.100 -0.007 0.000 0.951 176 R CB -0.429 29.869 30.300 -0.005 0.000 0.851 176 R HN 0.293 nan 8.270 nan 0.000 0.434 177 L N 0.213 121.430 121.223 -0.010 0.000 2.017 177 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 177 L C 2.841 179.715 176.870 0.006 0.000 1.073 177 L CA 1.583 56.423 54.840 -0.000 0.000 0.745 177 L CB -0.467 41.587 42.059 -0.008 0.000 0.894 177 L HN 0.241 nan 8.230 nan 0.000 0.432 178 R N 0.240 120.742 120.500 0.002 0.000 2.096 178 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 178 R C 2.203 178.507 176.300 0.007 0.000 1.127 178 R CA 1.195 57.300 56.100 0.008 0.000 0.968 178 R CB -0.170 30.135 30.300 0.008 0.000 0.861 178 R HN 0.331 nan 8.270 nan 0.000 0.440 179 K N 0.639 121.041 120.400 0.004 0.000 2.366 179 K HA -0.007 4.312 4.320 -0.002 0.000 0.198 179 K C 1.566 178.169 176.600 0.005 0.000 1.044 179 K CA 0.783 57.072 56.287 0.003 0.000 0.973 179 K CB 0.182 32.682 32.500 -0.000 0.000 0.767 179 K HN 0.277 nan 8.250 nan 0.000 0.475 180 M N -0.832 118.773 119.600 0.008 0.000 2.626 180 M HA 0.288 4.766 4.480 -0.002 0.000 0.262 180 M C -0.638 175.670 176.300 0.013 0.000 1.256 180 M CA 0.146 55.453 55.300 0.011 0.000 0.981 180 M CB 0.226 32.835 32.600 0.014 0.000 1.492 180 M HN -0.202 nan 8.290 nan 0.000 0.474 181 K N 0.343 120.750 120.400 0.012 0.000 3.160 181 K HA -0.078 4.240 4.320 -0.002 0.000 0.280 181 K C -0.623 175.988 176.600 0.018 0.000 1.154 181 K CA 0.622 56.917 56.287 0.013 0.000 0.822 181 K CB -1.096 31.411 32.500 0.012 0.000 1.239 181 K HN 0.492 nan 8.250 nan 0.000 0.489 182 R N 0.740 121.253 120.500 0.021 0.000 2.539 182 R HA 0.159 4.498 4.340 -0.002 0.000 0.275 182 R C -2.182 174.137 176.300 0.032 0.000 1.077 182 R CA -1.740 54.377 56.100 0.028 0.000 1.097 182 R CB 0.016 30.335 30.300 0.031 0.000 1.018 182 R HN -0.011 nan 8.270 nan 0.000 0.483 183 P HA 0.112 nan 4.420 nan 0.000 0.260 183 P C -0.858 176.477 177.300 0.058 0.000 1.651 183 P CA -0.044 63.081 63.100 0.042 0.000 1.139 183 P CB 0.301 32.025 31.700 0.040 0.000 1.756 184 V N 4.121 124.069 119.914 0.057 0.000 2.439 184 V HA 0.032 4.151 4.120 -0.002 0.000 0.277 184 V C 1.509 177.642 176.094 0.064 0.000 1.008 184 V CA -0.546 61.801 62.300 0.078 0.000 0.846 184 V CB 1.562 33.431 31.823 0.077 0.000 1.031 184 V HN 0.264 nan 8.190 nan 0.000 0.441 185 V N 1.245 121.199 119.914 0.067 0.000 2.809 185 V HA 0.586 4.704 4.120 -0.002 0.000 0.256 185 V C 0.914 177.039 176.094 0.052 0.000 1.080 185 V CA 1.572 63.901 62.300 0.048 0.000 1.102 185 V CB -0.469 31.377 31.823 0.039 0.000 0.705 185 V HN 1.033 nan 8.190 nan 0.000 0.475 186 G N -1.171 107.679 108.800 0.084 0.000 2.340 186 G HA2 0.494 4.453 3.960 -0.002 0.000 0.299 186 G HA3 0.494 4.453 3.960 -0.002 0.000 0.299 186 G C -1.706 173.283 174.900 0.149 0.000 1.291 186 G CA 0.014 45.170 45.100 0.093 0.000 0.841 186 G HN 0.426 nan 8.290 nan 0.000 0.500 187 V N -0.056 119.949 119.914 0.151 0.000 2.540 187 V HA 0.883 5.002 4.120 -0.002 0.000 0.302 187 V C 0.673 176.881 176.094 0.191 0.000 1.035 187 V CA 0.133 62.557 62.300 0.207 0.000 0.873 187 V CB 1.348 33.283 31.823 0.187 0.000 0.992 187 V HN 1.454 nan 8.190 nan 0.000 0.428 188 G N 1.450 110.387 108.800 0.229 0.000 2.533 188 G HA2 0.794 4.753 3.960 -0.002 0.000 0.304 188 G HA3 0.794 4.753 3.960 -0.002 0.000 0.304 188 G C -0.758 174.268 174.900 0.209 0.000 1.263 188 G CA -0.239 45.011 45.100 0.251 0.000 0.964 188 G HN 1.357 nan 8.290 nan 0.000 0.479 189 C N -1.867 117.560 119.300 0.211 0.000 3.295 189 C HA 0.858 5.317 4.460 -0.002 0.000 0.341 189 C C 0.631 175.717 174.990 0.159 0.000 1.418 189 C CA -0.003 59.103 59.018 0.146 0.000 1.240 189 C CB 1.389 29.191 27.740 0.104 0.000 1.562 189 C HN 1.552 nan 8.230 nan 0.000 0.457 190 A N 0.490 123.365 122.820 0.091 0.000 2.564 190 A HA 0.619 4.937 4.320 -0.002 0.000 0.279 190 A C 0.670 178.302 177.584 0.080 0.000 1.232 190 A CA 0.650 52.730 52.037 0.071 0.000 0.950 190 A CB -0.467 18.518 19.000 -0.025 0.000 1.138 190 A HN 1.494 nan 8.150 nan 0.000 0.526 191 S N 0.069 115.817 115.700 0.080 0.000 2.580 191 S HA 0.314 4.783 4.470 -0.002 0.000 0.274 191 S C 1.443 176.085 174.600 0.070 0.000 1.329 191 S CA 0.633 58.882 58.200 0.081 0.000 1.036 191 S CB 0.805 64.044 63.200 0.066 0.000 0.919 191 S HN 0.700 nan 8.310 nan 0.000 0.515 192 T N 1.482 116.080 114.554 0.074 0.000 2.990 192 T HA 0.365 4.714 4.350 -0.002 0.000 0.250 192 T C 1.085 175.809 174.700 0.040 0.000 1.041 192 T CA 0.352 62.485 62.100 0.055 0.000 1.010 192 T CB -0.045 68.860 68.868 0.062 0.000 1.003 192 T HN 0.630 nan 8.240 nan 0.000 0.499 193 G N 1.195 110.025 108.800 0.050 0.000 3.441 193 G HA2 0.310 4.268 3.960 -0.002 0.000 0.195 193 G HA3 0.310 4.268 3.960 -0.002 0.000 0.195 193 G C 0.370 175.291 174.900 0.035 0.000 1.633 193 G CA 0.159 45.283 45.100 0.042 0.000 0.895 193 G HN 0.175 nan 8.290 nan 0.000 0.654 194 D N 0.091 120.516 120.400 0.041 0.000 2.117 194 D HA -0.042 4.597 4.640 -0.002 0.000 0.198 194 D C 2.702 179.001 176.300 -0.003 0.000 0.982 194 D CA 1.605 55.617 54.000 0.020 0.000 0.828 194 D CB -0.492 40.312 40.800 0.006 0.000 0.967 194 D HN 0.256 nan 8.370 nan 0.000 0.464 195 T N 0.686 115.236 114.554 -0.007 0.000 2.674 195 T HA -0.149 4.200 4.350 -0.002 0.000 0.265 195 T C 2.232 176.950 174.700 0.031 0.000 1.039 195 T CA 2.039 64.135 62.100 -0.007 0.000 1.150 195 T CB -0.402 68.470 68.868 0.007 0.000 0.864 195 T HN 0.223 nan 8.240 nan 0.000 0.427 196 S N 2.327 118.053 115.700 0.044 0.000 2.382 196 S HA -0.022 4.446 4.470 -0.002 0.000 0.228 196 S C 2.436 177.073 174.600 0.062 0.000 1.027 196 S CA 0.952 59.185 58.200 0.055 0.000 0.991 196 S CB -0.763 62.466 63.200 0.048 0.000 0.823 196 S HN 0.527 nan 8.310 nan 0.000 0.469 197 A N 2.354 125.208 122.820 0.057 0.000 1.877 197 A HA 0.227 4.546 4.320 -0.002 0.000 0.216 197 A C 2.564 180.219 177.584 0.117 0.000 1.186 197 A CA 1.963 54.043 52.037 0.072 0.000 0.620 197 A CB -1.524 17.510 19.000 0.057 0.000 0.822 197 A HN 0.841 nan 8.150 nan 0.000 0.443 198 A N -0.622 122.269 122.820 0.120 0.000 1.855 198 A HA 0.029 4.348 4.320 -0.002 0.000 0.215 198 A C 2.148 179.877 177.584 0.241 0.000 1.191 198 A CA 1.669 53.824 52.037 0.196 0.000 0.613 198 A CB -0.746 18.310 19.000 0.094 0.000 0.829 198 A HN 0.695 nan 8.150 nan 0.000 0.442 199 L N 0.260 121.563 121.223 0.133 0.000 1.990 199 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 199 L C 2.546 179.509 176.870 0.155 0.000 1.072 199 L CA 2.797 57.713 54.840 0.128 0.000 0.755 199 L CB -0.813 41.304 42.059 0.096 0.000 0.889 199 L HN 0.311 nan 8.230 nan 0.000 0.432 200 S N -0.235 115.539 115.700 0.124 0.000 2.370 200 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 200 S C 2.076 176.738 174.600 0.104 0.000 1.033 200 S CA 1.189 59.450 58.200 0.101 0.000 1.011 200 S CB -0.748 62.497 63.200 0.076 0.000 0.852 200 S HN 0.701 nan 8.310 nan 0.000 0.457 201 A N 0.622 123.512 122.820 0.117 0.000 1.865 201 A HA -0.127 4.191 4.320 -0.002 0.000 0.217 201 A C 1.933 179.492 177.584 -0.041 0.000 1.191 201 A CA 1.626 53.695 52.037 0.054 0.000 0.623 201 A CB -1.083 17.962 19.000 0.075 0.000 0.826 201 A HN 0.543 nan 8.150 nan 0.000 0.444 202 Y N -0.620 119.661 120.300 -0.032 0.000 2.181 202 Y HA -0.255 4.293 4.550 -0.002 0.000 0.288 202 Y C 2.919 178.821 175.900 0.003 0.000 1.146 202 Y CA 1.240 59.321 58.100 -0.032 0.000 1.164 202 Y CB -0.836 37.620 38.460 -0.008 0.000 0.982 202 Y HN 0.393 nan 8.280 nan 0.000 0.515 203 C N -0.691 118.710 119.300 0.168 0.000 2.432 203 C HA -0.187 4.272 4.460 -0.002 0.000 0.277 203 C C 3.034 178.062 174.990 0.063 0.000 1.249 203 C CA 1.086 60.167 59.018 0.105 0.000 1.725 203 C CB -1.478 26.320 27.740 0.097 0.000 2.028 203 C HN 0.637 nan 8.230 nan 0.000 0.477 204 A N -0.033 122.818 122.820 0.051 0.000 1.940 204 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 204 A C 2.313 179.904 177.584 0.012 0.000 1.176 204 A CA 2.317 54.372 52.037 0.030 0.000 0.631 204 A CB -0.990 18.028 19.000 0.031 0.000 0.814 204 A HN 0.581 nan 8.150 nan 0.000 0.446 205 S N -0.466 115.232 115.700 -0.003 0.000 2.382 205 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 205 S C 1.750 176.348 174.600 -0.004 0.000 1.027 205 S CA 1.562 59.749 58.200 -0.021 0.000 0.991 205 S CB -0.339 62.818 63.200 -0.072 0.000 0.823 205 S HN 0.919 nan 8.310 nan 0.000 0.469 206 A N -0.687 122.144 122.820 0.019 0.000 2.348 206 A HA 0.573 4.892 4.320 -0.002 0.000 0.224 206 A C 1.512 179.103 177.584 0.011 0.000 1.227 206 A CA 0.637 52.685 52.037 0.019 0.000 0.885 206 A CB -0.771 18.254 19.000 0.041 0.000 0.933 206 A HN 1.398 nan 8.150 nan 0.000 0.506 207 G N -0.217 108.590 108.800 0.011 0.000 2.160 207 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.251 207 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.251 207 G C 0.014 174.922 174.900 0.013 0.000 1.008 207 G CA 0.410 45.514 45.100 0.007 0.000 0.724 207 G HN 0.517 nan 8.290 nan 0.000 0.514 208 I N 1.351 121.936 120.570 0.025 0.000 2.325 208 I HA 0.282 4.450 4.170 -0.002 0.000 0.291 208 I C -1.865 174.274 176.117 0.036 0.000 1.019 208 I CA -2.397 58.922 61.300 0.032 0.000 1.302 208 I CB 1.314 39.339 38.000 0.043 0.000 1.401 208 I HN -0.145 nan 8.210 nan 0.000 0.485 209 P HA 0.013 nan 4.420 nan 0.000 0.267 209 P C -0.612 176.718 177.300 0.051 0.000 1.205 209 P CA 0.016 63.131 63.100 0.024 0.000 0.765 209 P CB 0.704 32.401 31.700 -0.006 0.000 0.828 210 S N 3.152 118.888 115.700 0.060 0.000 2.478 210 S HA 0.646 5.115 4.470 -0.002 0.000 0.312 210 S C -0.713 173.924 174.600 0.062 0.000 1.094 210 S CA -0.695 57.548 58.200 0.072 0.000 1.081 210 S CB -0.103 63.141 63.200 0.074 0.000 1.007 210 S HN 0.195 nan 8.310 nan 0.000 0.475 211 I N 4.550 125.140 120.570 0.033 0.000 2.418 211 I HA 0.433 4.601 4.170 -0.002 0.000 0.287 211 I C -0.928 175.077 176.117 -0.186 0.000 1.008 211 I CA -0.893 60.353 61.300 -0.090 0.000 1.104 211 I CB 2.126 40.027 38.000 -0.165 0.000 1.264 211 I HN 0.277 nan 8.210 nan 0.000 0.438 212 V N 6.579 126.344 119.914 -0.248 0.000 2.357 212 V HA 0.378 4.496 4.120 -0.002 0.000 0.284 212 V C -0.481 175.441 176.094 -0.287 0.000 1.018 212 V CA -0.499 61.702 62.300 -0.165 0.000 0.841 212 V CB 0.858 32.640 31.823 -0.069 0.000 0.991 212 V HN 0.374 nan 8.190 nan 0.000 0.437 213 F N 5.870 125.809 119.950 -0.018 0.000 2.411 213 F HA 0.670 5.196 4.527 -0.002 0.000 0.355 213 F C 0.137 175.902 175.800 -0.058 0.000 1.117 213 F CA -0.291 57.683 58.000 -0.042 0.000 1.139 213 F CB 0.847 39.812 39.000 -0.058 0.000 1.120 213 F HN 0.200 nan 8.300 nan 0.000 0.493 214 L N 4.524 125.799 121.223 0.087 0.000 2.424 214 L HA 0.503 4.842 4.340 -0.002 0.000 0.258 214 L C -2.641 174.250 176.870 0.035 0.000 0.995 214 L CA -2.406 52.462 54.840 0.045 0.000 0.821 214 L CB 3.098 45.171 42.059 0.025 0.000 1.383 214 L HN 0.271 nan 8.230 nan 0.000 0.410 215 P HA 0.097 nan 4.420 nan 0.000 0.271 215 P C 0.109 177.427 177.300 0.031 0.000 1.216 215 P CA -0.140 62.985 63.100 0.042 0.000 0.771 215 P CB 1.116 32.861 31.700 0.076 0.000 0.864 216 A N 4.250 127.081 122.820 0.019 0.000 1.978 216 A HA -0.237 4.081 4.320 -0.002 0.000 0.220 216 A C 1.724 179.315 177.584 0.011 0.000 1.170 216 A CA 2.000 54.041 52.037 0.006 0.000 0.636 216 A CB -1.139 17.862 19.000 0.002 0.000 0.810 216 A HN 0.679 nan 8.150 nan 0.000 0.448 217 N N -1.021 117.692 118.700 0.022 0.000 2.416 217 N HA -0.047 4.692 4.740 -0.002 0.000 0.177 217 N C 0.913 176.440 175.510 0.029 0.000 1.036 217 N CA 0.801 53.864 53.050 0.022 0.000 0.901 217 N CB -0.203 38.299 38.487 0.025 0.000 0.976 217 N HN 0.239 nan 8.380 nan 0.000 0.444 218 K N 0.457 120.882 120.400 0.041 0.000 2.444 218 K HA 0.193 4.512 4.320 -0.002 0.000 0.193 218 K C 0.238 176.860 176.600 0.036 0.000 1.024 218 K CA -0.306 56.011 56.287 0.050 0.000 1.077 218 K CB 0.373 32.925 32.500 0.087 0.000 0.833 218 K HN 0.218 nan 8.250 nan 0.000 0.517 219 I N 1.471 122.053 120.570 0.020 0.000 2.556 219 I HA -0.020 4.149 4.170 -0.002 0.000 0.284 219 I C 0.556 176.675 176.117 0.003 0.000 1.114 219 I CA 0.317 61.620 61.300 0.005 0.000 1.418 219 I CB 0.736 38.730 38.000 -0.010 0.000 1.394 219 I HN -0.123 nan 8.210 nan 0.000 0.552 220 S N 6.824 122.524 115.700 -0.000 0.000 2.614 220 S HA 0.346 4.815 4.470 -0.002 0.000 0.288 220 S C 0.821 175.414 174.600 -0.012 0.000 1.137 220 S CA -0.697 57.500 58.200 -0.004 0.000 0.992 220 S CB 1.129 64.329 63.200 0.001 0.000 1.026 220 S HN 0.466 nan 8.310 nan 0.000 0.486 221 M N 3.354 122.945 119.600 -0.014 0.000 2.213 221 M HA -0.014 4.465 4.480 -0.002 0.000 0.263 221 M C 2.190 178.478 176.300 -0.019 0.000 1.062 221 M CA 1.808 57.097 55.300 -0.018 0.000 1.105 221 M CB -1.737 30.852 32.600 -0.017 0.000 1.385 221 M HN 0.835 nan 8.290 nan 0.000 0.417 222 A N -0.336 122.473 122.820 -0.019 0.000 1.872 222 A HA -0.146 4.173 4.320 -0.002 0.000 0.214 222 A C 2.078 179.642 177.584 -0.033 0.000 1.187 222 A CA 1.101 53.124 52.037 -0.025 0.000 0.614 222 A CB -0.615 18.371 19.000 -0.023 0.000 0.826 222 A HN 0.539 nan 8.150 nan 0.000 0.442 223 Q N -0.688 119.095 119.800 -0.028 0.000 2.170 223 Q HA -0.022 4.317 4.340 -0.002 0.000 0.203 223 Q C 1.240 177.225 176.000 -0.024 0.000 0.976 223 Q CA 1.081 56.865 55.803 -0.031 0.000 0.858 223 Q CB -0.180 28.550 28.738 -0.013 0.000 0.907 223 Q HN 0.622 nan 8.270 nan 0.000 0.433 224 L N -0.026 121.186 121.223 -0.018 0.000 2.700 224 L HA 0.051 4.389 4.340 -0.002 0.000 0.234 224 L C 1.749 178.610 176.870 -0.015 0.000 1.156 224 L CA -0.296 54.536 54.840 -0.014 0.000 0.946 224 L CB 0.342 42.391 42.059 -0.017 0.000 1.216 224 L HN 0.053 nan 8.230 nan 0.000 0.493 225 V N 0.119 120.021 119.914 -0.019 0.000 2.453 225 V HA -0.359 3.760 4.120 -0.002 0.000 0.252 225 V C 2.214 178.302 176.094 -0.010 0.000 1.068 225 V CA 2.119 64.409 62.300 -0.018 0.000 1.070 225 V CB 0.060 31.868 31.823 -0.024 0.000 0.664 225 V HN 0.627 nan 8.190 nan 0.000 0.461 226 Q N -0.594 119.204 119.800 -0.004 0.000 2.008 226 Q HA -0.047 4.292 4.340 -0.002 0.000 0.196 226 Q C 0.035 176.049 176.000 0.023 0.000 0.973 226 Q CA 1.812 57.623 55.803 0.013 0.000 0.826 226 Q CB -0.960 27.793 28.738 0.024 0.000 0.894 226 Q HN 0.537 nan 8.270 nan 0.000 0.439 227 P HA -0.174 nan 4.420 nan 0.000 0.216 227 P C 1.044 178.353 177.300 0.015 0.000 1.150 227 P CA 1.078 64.194 63.100 0.026 0.000 0.837 227 P CB -0.021 31.690 31.700 0.018 0.000 0.786 228 I N -0.090 120.480 120.570 0.001 0.000 2.127 228 I HA -0.228 3.940 4.170 -0.002 0.000 0.241 228 I C 2.221 178.340 176.117 0.003 0.000 1.075 228 I CA 2.000 63.296 61.300 -0.007 0.000 1.334 228 I CB -1.793 36.196 38.000 -0.017 0.000 1.040 228 I HN -0.064 nan 8.210 nan 0.000 0.405 229 A N 0.605 123.428 122.820 0.005 0.000 1.969 229 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 229 A C 1.942 179.536 177.584 0.017 0.000 1.169 229 A CA 1.675 53.716 52.037 0.007 0.000 0.635 229 A CB -1.124 17.877 19.000 0.002 0.000 0.810 229 A HN 0.575 nan 8.150 nan 0.000 0.445 230 N N -0.655 118.061 118.700 0.027 0.000 2.521 230 N HA 0.233 4.971 4.740 -0.002 0.000 0.188 230 N C 0.800 176.333 175.510 0.038 0.000 1.146 230 N CA 0.352 53.424 53.050 0.037 0.000 0.893 230 N CB -0.006 38.513 38.487 0.052 0.000 0.975 230 N HN 0.610 nan 8.380 nan 0.000 0.451 231 G N 0.447 109.268 108.800 0.035 0.000 2.225 231 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.264 231 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.264 231 G C -0.008 174.932 174.900 0.066 0.000 1.060 231 G CA 0.103 45.231 45.100 0.046 0.000 0.833 231 G HN 0.473 nan 8.290 nan 0.000 0.498 232 A N -0.368 122.487 122.820 0.058 0.000 2.331 232 A HA 0.690 5.008 4.320 -0.002 0.000 0.283 232 A C -0.034 177.606 177.584 0.094 0.000 1.142 232 A CA -0.537 51.542 52.037 0.071 0.000 0.812 232 A CB 0.544 19.568 19.000 0.041 0.000 1.074 232 A HN 1.113 nan 8.150 nan 0.000 0.497 233 F N 3.829 123.739 119.950 -0.067 0.000 2.509 233 F HA 0.356 4.882 4.527 -0.002 0.000 0.350 233 F C 0.044 175.756 175.800 -0.146 0.000 1.220 233 F CA -0.101 57.842 58.000 -0.095 0.000 1.151 233 F CB 0.279 39.219 39.000 -0.101 0.000 1.379 233 F HN 0.253 nan 8.300 nan 0.000 0.610 234 V N 7.460 127.171 119.914 -0.338 0.000 2.406 234 V HA 0.226 4.344 4.120 -0.002 0.000 0.272 234 V C 0.172 176.013 176.094 -0.421 0.000 1.043 234 V CA -0.668 61.450 62.300 -0.304 0.000 0.915 234 V CB 1.157 32.872 31.823 -0.180 0.000 0.988 234 V HN 0.436 nan 8.190 nan 0.000 0.466 235 L N 4.232 125.244 121.223 -0.352 0.000 2.296 235 L HA 0.486 4.825 4.340 -0.002 0.000 0.286 235 L C 0.227 177.019 176.870 -0.131 0.000 1.023 235 L CA -0.081 54.595 54.840 -0.273 0.000 0.812 235 L CB 1.850 43.773 42.059 -0.227 0.000 1.223 235 L HN 0.575 nan 8.230 nan 0.000 0.421 236 S N 4.676 120.314 115.700 -0.104 0.000 2.420 236 S HA 0.548 5.016 4.470 -0.002 0.000 0.313 236 S C -0.190 174.400 174.600 -0.017 0.000 1.079 236 S CA -0.564 57.607 58.200 -0.049 0.000 1.104 236 S CB 0.628 63.797 63.200 -0.052 0.000 0.969 236 S HN 0.254 nan 8.310 nan 0.000 0.471 237 I N 2.364 122.940 120.570 0.009 0.000 2.377 237 I HA 0.265 4.434 4.170 -0.002 0.000 0.293 237 I C 0.391 176.517 176.117 0.016 0.000 0.987 237 I CA -0.759 60.553 61.300 0.021 0.000 1.185 237 I CB 1.292 39.316 38.000 0.040 0.000 1.341 237 I HN 0.478 nan 8.210 nan 0.000 0.455 238 D N 5.244 125.652 120.400 0.013 0.000 2.885 238 D HA 0.169 4.807 4.640 -0.002 0.000 0.234 238 D C -0.106 176.202 176.300 0.014 0.000 1.129 238 D CA 0.294 54.301 54.000 0.012 0.000 0.991 238 D CB 0.077 40.882 40.800 0.009 0.000 1.137 238 D HN 0.742 nan 8.370 nan 0.000 0.459 239 T N -2.069 112.496 114.554 0.018 0.000 2.671 239 T HA 0.309 4.657 4.350 -0.002 0.000 0.300 239 T C -0.173 174.548 174.700 0.035 0.000 1.238 239 T CA -1.146 60.966 62.100 0.020 0.000 1.020 239 T CB 1.359 70.233 68.868 0.010 0.000 1.503 239 T HN 0.094 nan 8.240 nan 0.000 0.497 240 D N -0.211 120.216 120.400 0.045 0.000 2.453 240 D HA 0.207 4.846 4.640 -0.002 0.000 0.282 240 D C 0.895 177.262 176.300 0.113 0.000 1.222 240 D CA -0.781 53.271 54.000 0.086 0.000 1.079 240 D CB 0.342 41.194 40.800 0.088 0.000 1.128 240 D HN 0.317 nan 8.370 nan 0.000 0.568 241 F N 0.488 120.439 119.950 0.002 0.000 2.186 241 F HA -0.131 4.394 4.527 -0.002 0.000 0.299 241 F C 1.823 177.617 175.800 -0.010 0.000 1.090 241 F CA 1.482 59.482 58.000 0.000 0.000 1.307 241 F CB -0.051 38.950 39.000 0.001 0.000 1.019 241 F HN 0.123 nan 8.300 nan 0.000 0.489 242 D N -0.396 120.075 120.400 0.119 0.000 2.183 242 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 242 D C 2.476 178.749 176.300 -0.046 0.000 0.969 242 D CA 1.243 55.258 54.000 0.024 0.000 0.842 242 D CB -0.958 39.875 40.800 0.055 0.000 0.957 242 D HN 0.401 nan 8.370 nan 0.000 0.484 243 G N 0.238 109.021 108.800 -0.028 0.000 2.421 243 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 243 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 243 G C 1.910 176.762 174.900 -0.080 0.000 1.171 243 G CA 0.927 46.003 45.100 -0.040 0.000 0.775 243 G HN 0.314 nan 8.290 nan 0.000 0.543 244 C N -0.241 118.990 119.300 -0.114 0.000 2.432 244 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 244 C C 2.801 177.653 174.990 -0.231 0.000 1.249 244 C CA 1.192 60.118 59.018 -0.152 0.000 1.725 244 C CB -0.677 26.963 27.740 -0.167 0.000 2.028 244 C HN 0.447 nan 8.230 nan 0.000 0.477 245 M N 1.008 120.444 119.600 -0.274 0.000 2.202 245 M HA -0.125 4.353 4.480 -0.002 0.000 0.262 245 M C 2.079 178.255 176.300 -0.206 0.000 1.063 245 M CA 1.560 56.698 55.300 -0.270 0.000 1.097 245 M CB -0.640 31.806 32.600 -0.256 0.000 1.382 245 M HN 0.352 nan 8.290 nan 0.000 0.413 246 K N -0.565 119.742 120.400 -0.155 0.000 2.097 246 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 246 K C 1.700 178.217 176.600 -0.138 0.000 1.050 246 K CA 1.132 57.346 56.287 -0.121 0.000 0.938 246 K CB -0.108 32.344 32.500 -0.080 0.000 0.718 246 K HN 0.342 nan 8.250 nan 0.000 0.442 247 L N 0.970 122.099 121.223 -0.158 0.000 2.217 247 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 247 L C 2.066 178.777 176.870 -0.265 0.000 1.107 247 L CA 0.167 54.908 54.840 -0.165 0.000 0.783 247 L CB -0.236 41.748 42.059 -0.124 0.000 0.919 247 L HN 0.202 nan 8.230 nan 0.000 0.442 248 I N -0.321 120.025 120.570 -0.373 0.000 2.179 248 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 248 I C 2.648 178.575 176.117 -0.317 0.000 1.088 248 I CA 1.382 62.388 61.300 -0.490 0.000 1.357 248 I CB -1.302 36.401 38.000 -0.495 0.000 1.051 248 I HN 0.375 nan 8.210 nan 0.000 0.409 249 R N 1.421 121.776 120.500 -0.240 0.000 2.127 249 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 249 R C 1.957 178.178 176.300 -0.132 0.000 1.134 249 R CA 1.399 57.393 56.100 -0.177 0.000 0.975 249 R CB -0.010 30.203 30.300 -0.145 0.000 0.865 249 R HN 0.513 nan 8.270 nan 0.000 0.447 250 E N -0.170 119.952 120.200 -0.128 0.000 2.112 250 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 250 E C 1.949 178.505 176.600 -0.073 0.000 0.979 250 E CA 0.758 57.106 56.400 -0.086 0.000 0.814 250 E CB 0.085 29.741 29.700 -0.073 0.000 0.762 250 E HN 0.255 nan 8.360 nan 0.000 0.460 251 I N 0.979 121.488 120.570 -0.102 0.000 2.333 251 I HA -0.127 4.042 4.170 -0.002 0.000 0.246 251 I C 2.215 178.307 176.117 -0.042 0.000 1.106 251 I CA 1.182 62.447 61.300 -0.057 0.000 1.411 251 I CB -1.486 36.481 38.000 -0.055 0.000 1.082 251 I HN 0.028 nan 8.210 nan 0.000 0.420 252 T N 1.696 116.201 114.554 -0.083 0.000 2.881 252 T HA -0.059 4.290 4.350 -0.002 0.000 0.270 252 T C 1.974 176.659 174.700 -0.024 0.000 1.068 252 T CA 1.295 63.364 62.100 -0.052 0.000 1.131 252 T CB -0.224 68.579 68.868 -0.108 0.000 0.871 252 T HN 0.437 nan 8.240 nan 0.000 0.479 253 A N 0.991 123.790 122.820 -0.036 0.000 2.066 253 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 253 A C 2.246 179.826 177.584 -0.005 0.000 1.157 253 A CA 0.809 52.834 52.037 -0.020 0.000 0.670 253 A CB -0.040 18.942 19.000 -0.030 0.000 0.804 253 A HN 0.349 nan 8.150 nan 0.000 0.453 254 E N -0.686 119.512 120.200 -0.002 0.000 2.182 254 E HA 0.249 4.598 4.350 -0.002 0.000 0.195 254 E C 0.136 176.748 176.600 0.020 0.000 0.933 254 E CA 0.031 56.436 56.400 0.008 0.000 0.940 254 E CB -0.253 29.452 29.700 0.008 0.000 0.945 254 E HN 0.456 nan 8.360 nan 0.000 0.477 255 L N 3.787 125.027 121.223 0.028 0.000 2.312 255 L HA 0.241 4.580 4.340 -0.002 0.000 0.281 255 L C -2.178 174.725 176.870 0.054 0.000 1.070 255 L CA -1.869 52.997 54.840 0.043 0.000 0.805 255 L CB 1.160 43.253 42.059 0.055 0.000 1.174 255 L HN -0.095 nan 8.230 nan 0.000 0.434 256 P HA 0.242 nan 4.420 nan 0.000 0.238 256 P C -0.606 176.765 177.300 0.118 0.000 1.794 256 P CA 0.041 63.192 63.100 0.085 0.000 1.088 256 P CB -0.210 31.536 31.700 0.077 0.000 1.923 257 I N 2.772 123.418 120.570 0.127 0.000 2.331 257 I HA 0.228 4.397 4.170 -0.002 0.000 0.292 257 I C 0.390 176.634 176.117 0.212 0.000 0.998 257 I CA -1.169 60.233 61.300 0.170 0.000 1.267 257 I CB 0.851 38.958 38.000 0.178 0.000 1.386 257 I HN 0.168 nan 8.210 nan 0.000 0.476 258 Y N 7.054 127.440 120.300 0.144 0.000 2.402 258 Y HA 0.351 4.900 4.550 -0.002 0.000 0.333 258 Y C -0.420 175.603 175.900 0.204 0.000 1.076 258 Y CA -0.006 58.209 58.100 0.191 0.000 1.299 258 Y CB 0.615 39.154 38.460 0.131 0.000 1.197 258 Y HN 0.413 nan 8.280 nan 0.000 0.517 259 L N 6.003 127.193 121.223 -0.054 0.000 2.292 259 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 259 L C -0.232 176.670 176.870 0.054 0.000 1.065 259 L CA -0.618 54.198 54.840 -0.041 0.000 0.806 259 L CB 1.115 42.969 42.059 -0.342 0.000 1.175 259 L HN 0.768 nan 8.230 nan 0.000 0.431 260 A N 4.130 127.025 122.820 0.126 0.000 2.271 260 A HA 0.701 5.019 4.320 -0.002 0.000 0.317 260 A C -0.701 176.924 177.584 0.068 0.000 1.245 260 A CA -0.544 51.581 52.037 0.146 0.000 0.857 260 A CB 0.296 19.395 19.000 0.166 0.000 1.175 260 A HN 0.786 nan 8.150 nan 0.000 0.512 261 N N 0.139 118.873 118.700 0.057 0.000 3.316 261 N HA 0.194 4.933 4.740 -0.002 0.000 0.300 261 N C 0.573 176.109 175.510 0.043 0.000 1.567 261 N CA -0.040 53.026 53.050 0.028 0.000 0.821 261 N CB 0.180 38.650 38.487 -0.028 0.000 1.748 261 N HN 0.397 nan 8.380 nan 0.000 0.603 262 S N -0.672 115.049 115.700 0.035 0.000 2.447 262 S HA -0.019 4.450 4.470 -0.002 0.000 0.233 262 S C 1.617 176.234 174.600 0.029 0.000 1.006 262 S CA 0.520 58.744 58.200 0.041 0.000 0.957 262 S CB -0.713 62.511 63.200 0.041 0.000 0.773 262 S HN 0.494 nan 8.310 nan 0.000 0.507 263 L N 1.303 122.537 121.223 0.018 0.000 2.240 263 L HA 0.088 4.427 4.340 -0.002 0.000 0.211 263 L C 1.413 178.303 176.870 0.034 0.000 1.106 263 L CA 0.297 55.141 54.840 0.007 0.000 0.793 263 L CB -0.823 41.234 42.059 -0.003 0.000 0.927 263 L HN 0.383 nan 8.230 nan 0.000 0.446 264 N N 1.180 119.922 118.700 0.070 0.000 2.374 264 N HA -0.096 4.643 4.740 -0.002 0.000 0.269 264 N C 1.090 176.671 175.510 0.118 0.000 1.310 264 N CA 0.440 53.554 53.050 0.108 0.000 0.877 264 N CB 0.897 39.475 38.487 0.153 0.000 1.096 264 N HN 0.175 nan 8.380 nan 0.000 0.484 265 S N 3.375 119.159 115.700 0.139 0.000 2.501 265 S HA -0.067 4.402 4.470 -0.002 0.000 0.220 265 S C 1.767 176.497 174.600 0.217 0.000 0.997 265 S CA -0.209 58.101 58.200 0.184 0.000 0.919 265 S CB 0.115 63.445 63.200 0.216 0.000 0.778 265 S HN 0.523 nan 8.310 nan 0.000 0.523 266 L N 3.249 124.621 121.223 0.248 0.000 2.141 266 L HA 0.075 4.414 4.340 -0.002 0.000 0.209 266 L C 2.677 179.610 176.870 0.106 0.000 1.094 266 L CA 1.571 56.531 54.840 0.201 0.000 0.763 266 L CB -0.583 41.624 42.059 0.247 0.000 0.908 266 L HN 0.475 nan 8.230 nan 0.000 0.437 267 R N -0.923 119.637 120.500 0.100 0.000 2.115 267 R HA -0.096 4.243 4.340 -0.002 0.000 0.226 267 R C 2.002 178.321 176.300 0.032 0.000 1.100 267 R CA 1.366 57.490 56.100 0.041 0.000 0.980 267 R CB -0.932 29.394 30.300 0.044 0.000 0.875 267 R HN 0.353 nan 8.270 nan 0.000 0.445 268 L N 1.150 122.420 121.223 0.078 0.000 2.191 268 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 268 L C 2.182 179.055 176.870 0.005 0.000 1.103 268 L CA 0.997 55.884 54.840 0.078 0.000 0.769 268 L CB -0.450 41.706 42.059 0.161 0.000 0.908 268 L HN 0.190 nan 8.230 nan 0.000 0.438 269 E N 0.413 120.618 120.200 0.008 0.000 2.150 269 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 269 E C 2.173 178.680 176.600 -0.156 0.000 0.985 269 E CA 1.266 57.645 56.400 -0.034 0.000 0.814 269 E CB -0.213 29.501 29.700 0.024 0.000 0.752 269 E HN 0.520 nan 8.360 nan 0.000 0.466 270 G N 0.797 109.489 108.800 -0.180 0.000 2.411 270 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.213 270 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.213 270 G C 1.523 176.283 174.900 -0.233 0.000 1.166 270 G CA 0.134 45.068 45.100 -0.277 0.000 0.802 270 G HN 0.208 nan 8.290 nan 0.000 0.533 271 Q N 0.558 120.275 119.800 -0.138 0.000 2.135 271 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 271 Q C 2.484 178.257 176.000 -0.379 0.000 0.981 271 Q CA 1.653 57.382 55.803 -0.124 0.000 0.856 271 Q CB -0.200 28.568 28.738 0.051 0.000 0.902 271 Q HN 0.708 nan 8.270 nan 0.000 0.425 272 K N 0.398 120.590 120.400 -0.346 0.000 2.280 272 K HA -0.102 4.216 4.320 -0.002 0.000 0.202 272 K C 1.846 178.143 176.600 -0.504 0.000 1.047 272 K CA 1.708 57.722 56.287 -0.454 0.000 0.942 272 K CB -0.398 31.924 32.500 -0.296 0.000 0.739 272 K HN 0.143 nan 8.250 nan 0.000 0.457 273 T N -2.057 112.243 114.554 -0.423 0.000 3.007 273 T HA 0.081 4.430 4.350 -0.002 0.000 0.270 273 T C 2.048 176.494 174.700 -0.423 0.000 1.107 273 T CA 0.636 62.487 62.100 -0.415 0.000 1.118 273 T CB -0.107 68.516 68.868 -0.408 0.000 0.889 273 T HN 0.323 nan 8.240 nan 0.000 0.506 274 A N 1.540 124.063 122.820 -0.495 0.000 1.930 274 A HA 0.416 4.735 4.320 -0.002 0.000 0.217 274 A C 2.790 180.115 177.584 -0.432 0.000 1.175 274 A CA 1.477 53.258 52.037 -0.427 0.000 0.627 274 A CB -1.269 17.458 19.000 -0.455 0.000 0.815 274 A HN 0.715 nan 8.150 nan 0.000 0.443 275 A N 0.207 122.570 122.820 -0.760 0.000 1.873 275 A HA -0.048 4.270 4.320 -0.002 0.000 0.215 275 A C 2.082 179.340 177.584 -0.544 0.000 1.186 275 A CA 1.444 52.920 52.037 -0.935 0.000 0.616 275 A CB -0.630 17.401 19.000 -1.615 0.000 0.823 275 A HN 0.486 nan 8.150 nan 0.000 0.442 276 I N -0.561 119.765 120.570 -0.406 0.000 2.208 276 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 276 I C 2.528 178.501 176.117 -0.239 0.000 1.097 276 I CA 1.879 63.062 61.300 -0.195 0.000 1.363 276 I CB -0.397 37.454 38.000 -0.248 0.000 1.051 276 I HN 0.512 nan 8.210 nan 0.000 0.413 277 E N 1.556 121.582 120.200 -0.291 0.000 2.051 277 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 277 E C 2.302 178.752 176.600 -0.250 0.000 0.991 277 E CA 1.332 57.559 56.400 -0.288 0.000 0.799 277 E CB -0.049 29.503 29.700 -0.246 0.000 0.748 277 E HN 0.421 nan 8.360 nan 0.000 0.449 278 I N 0.442 120.939 120.570 -0.121 0.000 2.208 278 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 278 I C 2.108 178.234 176.117 0.015 0.000 1.097 278 I CA 0.545 61.841 61.300 -0.007 0.000 1.363 278 I CB -0.157 37.988 38.000 0.242 0.000 1.051 278 I HN 0.237 nan 8.210 nan 0.000 0.413 279 L N 0.148 121.395 121.223 0.040 0.000 2.017 279 L HA -0.256 4.082 4.340 -0.002 0.000 0.208 279 L C 2.561 179.143 176.870 -0.479 0.000 1.073 279 L CA 1.811 56.648 54.840 -0.005 0.000 0.745 279 L CB -1.131 41.050 42.059 0.205 0.000 0.894 279 L HN 0.304 nan 8.230 nan 0.000 0.432 280 Q N -1.002 118.248 119.800 -0.917 0.000 2.124 280 Q HA -0.241 4.097 4.340 -0.002 0.000 0.202 280 Q C 2.134 177.688 176.000 -0.744 0.000 0.977 280 Q CA 1.563 56.545 55.803 -1.368 0.000 0.850 280 Q CB 0.018 28.149 28.738 -1.013 0.000 0.901 280 Q HN 0.566 nan 8.270 nan 0.000 0.429 281 Q N -1.059 118.427 119.800 -0.523 0.000 2.297 281 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 281 Q C 0.443 176.100 176.000 -0.571 0.000 0.962 281 Q CA 0.563 56.069 55.803 -0.494 0.000 0.879 281 Q CB 0.261 28.698 28.738 -0.501 0.000 0.947 281 Q HN 0.310 nan 8.270 nan 0.000 0.462 282 F N 1.138 120.855 119.950 -0.387 0.000 2.713 282 F HA 0.086 4.612 4.527 -0.002 0.000 0.294 282 F C -0.200 175.447 175.800 -0.254 0.000 1.152 282 F CA -0.402 57.395 58.000 -0.337 0.000 1.385 282 F CB 0.245 39.062 39.000 -0.306 0.000 0.981 282 F HN -0.033 nan 8.300 nan 0.000 0.514 283 D N -0.711 119.583 120.400 -0.177 0.000 2.689 283 D HA -0.294 4.344 4.640 -0.002 0.000 0.237 283 D C -0.227 176.102 176.300 0.049 0.000 1.148 283 D CA 0.870 54.797 54.000 -0.122 0.000 0.656 283 D CB -1.615 39.190 40.800 0.007 0.000 1.050 283 D HN 0.646 nan 8.370 nan 0.000 0.426 284 W N -1.356 119.984 121.300 0.066 0.000 4.435 284 W HA -0.263 4.396 4.660 -0.001 0.000 0.351 284 W C 0.575 177.123 176.519 0.049 0.000 1.319 284 W CA 0.200 57.587 57.345 0.069 0.000 0.791 284 W CB -2.405 27.092 29.460 0.063 0.000 2.419 284 W HN 0.239 nan 8.180 nan 0.000 1.406 285 Q N 0.097 119.988 119.800 0.152 0.000 2.293 285 Q HA 0.528 4.867 4.340 -0.002 0.000 0.261 285 Q C 0.038 176.007 176.000 -0.051 0.000 0.960 285 Q CA -0.925 54.900 55.803 0.035 0.000 0.882 285 Q CB 2.328 31.040 28.738 -0.043 0.000 1.275 285 Q HN -0.051 nan 8.270 nan 0.000 0.445 286 V N 5.239 125.107 119.914 -0.077 0.000 2.455 286 V HA 0.204 4.323 4.120 -0.002 0.000 0.273 286 V C -1.762 174.172 176.094 -0.267 0.000 1.045 286 V CA -1.428 60.791 62.300 -0.136 0.000 0.976 286 V CB 0.282 32.034 31.823 -0.118 0.000 0.993 286 V HN 0.694 nan 8.190 nan 0.000 0.475 287 P HA 0.135 nan 4.420 nan 0.000 0.269 287 P C 0.260 177.395 177.300 -0.274 0.000 1.215 287 P CA -0.175 62.725 63.100 -0.334 0.000 0.780 287 P CB 1.104 32.672 31.700 -0.220 0.000 0.898 288 D N 0.385 120.658 120.400 -0.212 0.000 2.117 288 D HA -0.080 4.558 4.640 -0.002 0.000 0.198 288 D C 0.059 176.033 176.300 -0.544 0.000 0.982 288 D CA 1.675 55.474 54.000 -0.334 0.000 0.828 288 D CB 0.097 40.791 40.800 -0.177 0.000 0.967 288 D HN 0.454 nan 8.370 nan 0.000 0.464 289 W N -0.024 121.234 121.300 -0.070 0.000 2.915 289 W HA 0.463 5.123 4.660 -0.001 0.000 0.337 289 W C -0.980 175.519 176.519 -0.033 0.000 1.102 289 W CA -0.738 56.581 57.345 -0.044 0.000 1.224 289 W CB 1.849 31.308 29.460 -0.002 0.000 1.416 289 W HN -0.464 nan 8.180 nan 0.000 0.503 290 V N 4.892 124.933 119.914 0.211 0.000 2.482 290 V HA 0.421 4.540 4.120 -0.002 0.000 0.295 290 V C -0.391 175.772 176.094 0.116 0.000 1.026 290 V CA -0.885 61.501 62.300 0.143 0.000 0.856 290 V CB 1.266 33.167 31.823 0.130 0.000 1.001 290 V HN 0.390 nan 8.190 nan 0.000 0.424 291 I N 5.387 125.995 120.570 0.065 0.000 2.330 291 I HA 0.525 4.694 4.170 -0.002 0.000 0.289 291 I C -0.554 175.508 176.117 -0.092 0.000 1.001 291 I CA -0.702 60.608 61.300 0.016 0.000 1.193 291 I CB 1.707 39.724 38.000 0.029 0.000 1.345 291 I HN 0.262 nan 8.210 nan 0.000 0.461 292 V N 7.813 127.657 119.914 -0.116 0.000 2.448 292 V HA 0.367 4.486 4.120 -0.002 0.000 0.295 292 V C -2.310 173.726 176.094 -0.096 0.000 1.025 292 V CA -2.079 60.097 62.300 -0.207 0.000 0.859 292 V CB 1.733 33.375 31.823 -0.302 0.000 0.988 292 V HN 0.540 nan 8.190 nan 0.000 0.431 293 P HA 0.189 nan 4.420 nan 0.000 0.264 293 P C 0.326 177.624 177.300 -0.002 0.000 1.193 293 P CA 0.312 63.398 63.100 -0.023 0.000 0.763 293 P CB 0.576 32.274 31.700 -0.003 0.000 0.810 294 G N 2.313 111.133 108.800 0.032 0.000 4.487 294 G HA2 0.405 4.364 3.960 -0.002 0.000 0.339 294 G HA3 0.405 4.364 3.960 -0.002 0.000 0.339 294 G C 0.939 175.879 174.900 0.068 0.000 1.482 294 G CA -0.275 44.860 45.100 0.059 0.000 1.069 294 G HN 0.562 nan 8.290 nan 0.000 0.515 295 G N 1.851 110.687 108.800 0.060 0.000 2.471 295 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.211 295 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.211 295 G C 1.539 176.480 174.900 0.068 0.000 1.194 295 G CA 0.859 45.997 45.100 0.062 0.000 0.816 295 G HN 0.568 nan 8.290 nan 0.000 0.545 296 N N 0.519 119.266 118.700 0.078 0.000 2.216 296 N HA 0.020 4.759 4.740 -0.002 0.000 0.183 296 N C 1.433 176.994 175.510 0.085 0.000 1.017 296 N CA 1.194 54.296 53.050 0.086 0.000 0.861 296 N CB -0.245 38.310 38.487 0.113 0.000 0.986 296 N HN 0.386 nan 8.380 nan 0.000 0.428 297 L N -2.655 118.628 121.223 0.101 0.000 4.982 297 L HA -0.218 4.121 4.340 -0.002 0.000 0.402 297 L C 1.612 178.557 176.870 0.124 0.000 0.863 297 L CA 0.790 55.693 54.840 0.104 0.000 1.876 297 L CB -1.826 40.281 42.059 0.079 0.000 1.554 297 L HN 0.454 nan 8.230 nan 0.000 0.603 298 G N -0.230 108.650 108.800 0.133 0.000 2.448 298 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.218 298 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.218 298 G C 1.030 176.088 174.900 0.264 0.000 1.135 298 G CA 1.148 46.352 45.100 0.173 0.000 0.784 298 G HN 0.658 nan 8.290 nan 0.000 0.543 299 N N 0.188 119.042 118.700 0.257 0.000 2.080 299 N HA -0.084 4.654 4.740 -0.002 0.000 0.189 299 N C 2.077 177.800 175.510 0.355 0.000 1.036 299 N CA 0.871 54.095 53.050 0.291 0.000 0.846 299 N CB -0.116 38.479 38.487 0.181 0.000 1.015 299 N HN 0.240 nan 8.380 nan 0.000 0.423 300 I N 0.514 121.239 120.570 0.259 0.000 2.248 300 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 300 I C 2.041 178.374 176.117 0.360 0.000 1.107 300 I CA 1.283 62.738 61.300 0.259 0.000 1.373 300 I CB -0.173 37.930 38.000 0.173 0.000 1.055 300 I HN 0.200 nan 8.210 nan 0.000 0.418 301 Y N 0.941 121.374 120.300 0.222 0.000 2.263 301 Y HA -0.113 4.436 4.550 -0.002 0.000 0.292 301 Y C 2.313 178.379 175.900 0.277 0.000 1.130 301 Y CA 1.356 59.606 58.100 0.250 0.000 1.179 301 Y CB -0.578 37.975 38.460 0.155 0.000 0.998 301 Y HN 0.211 nan 8.280 nan 0.000 0.532 302 A N -0.390 122.534 122.820 0.174 0.000 1.898 302 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 302 A C 2.047 179.541 177.584 -0.151 0.000 1.181 302 A CA 1.486 53.503 52.037 -0.033 0.000 0.620 302 A CB -1.366 17.635 19.000 0.001 0.000 0.819 302 A HN 0.485 nan 8.150 nan 0.000 0.442 303 F N -1.557 118.352 119.950 -0.069 0.000 2.102 303 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 303 F C 2.255 178.028 175.800 -0.045 0.000 1.105 303 F CA 1.949 59.859 58.000 -0.150 0.000 1.239 303 F CB -0.783 38.220 39.000 0.004 0.000 0.991 303 F HN 0.444 nan 8.300 nan 0.000 0.474 304 Y N 1.083 121.504 120.300 0.202 0.000 2.128 304 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 304 Y C 2.449 178.346 175.900 -0.005 0.000 1.154 304 Y CA 2.030 60.223 58.100 0.154 0.000 1.149 304 Y CB -0.589 37.922 38.460 0.085 0.000 0.976 304 Y HN -0.039 nan 8.280 nan 0.000 0.505 305 K N -0.439 119.783 120.400 -0.297 0.000 2.103 305 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 305 K C 2.274 178.673 176.600 -0.335 0.000 1.048 305 K CA 1.368 57.413 56.287 -0.404 0.000 0.930 305 K CB -0.683 31.589 32.500 -0.380 0.000 0.716 305 K HN 0.535 nan 8.250 nan 0.000 0.444 306 G N -0.039 108.564 108.800 -0.328 0.000 2.394 306 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.215 306 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.215 306 G C 1.178 175.945 174.900 -0.221 0.000 1.165 306 G CA 0.316 45.221 45.100 -0.326 0.000 0.784 306 G HN 0.168 nan 8.290 nan 0.000 0.535 307 F N 1.109 120.990 119.950 -0.114 0.000 2.146 307 F HA 0.094 4.619 4.527 -0.002 0.000 0.298 307 F C 2.524 178.236 175.800 -0.148 0.000 1.096 307 F CA 1.278 59.235 58.000 -0.071 0.000 1.275 307 F CB -0.345 38.636 39.000 -0.032 0.000 1.008 307 F HN 0.043 nan 8.300 nan 0.000 0.480 308 K N 0.274 120.576 120.400 -0.163 0.000 2.057 308 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 308 K C 2.179 178.666 176.600 -0.189 0.000 1.049 308 K CA 1.250 57.368 56.287 -0.282 0.000 0.931 308 K CB -0.445 31.662 32.500 -0.656 0.000 0.714 308 K HN 0.203 nan 8.250 nan 0.000 0.440 309 M N -0.442 119.030 119.600 -0.214 0.000 2.117 309 M HA -0.232 4.246 4.480 -0.002 0.000 0.262 309 M C 1.902 178.067 176.300 -0.225 0.000 1.065 309 M CA 1.672 56.789 55.300 -0.304 0.000 1.114 309 M CB -0.144 32.220 32.600 -0.394 0.000 1.361 309 M HN 0.279 nan 8.290 nan 0.000 0.408 310 C N -0.036 119.301 119.300 0.062 0.000 2.425 310 C HA -0.168 4.290 4.460 -0.002 0.000 0.277 310 C C 2.744 177.800 174.990 0.110 0.000 1.280 310 C CA 1.149 60.309 59.018 0.237 0.000 1.744 310 C CB -1.231 26.726 27.740 0.362 0.000 1.989 310 C HN 0.624 nan 8.230 nan 0.000 0.491 311 Q N 0.994 120.825 119.800 0.052 0.000 2.016 311 Q HA -0.201 4.137 4.340 -0.002 0.000 0.200 311 Q C 2.017 178.010 176.000 -0.012 0.000 0.978 311 Q CA 1.640 57.457 55.803 0.023 0.000 0.833 311 Q CB -0.224 28.517 28.738 0.004 0.000 0.895 311 Q HN 0.679 nan 8.270 nan 0.000 0.427 312 E N 0.147 120.310 120.200 -0.062 0.000 2.153 312 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 312 E C 1.783 178.340 176.600 -0.071 0.000 0.988 312 E CA 0.804 57.159 56.400 -0.075 0.000 0.811 312 E CB 0.063 29.694 29.700 -0.115 0.000 0.746 312 E HN 0.365 nan 8.360 nan 0.000 0.466 313 L N -0.745 120.420 121.223 -0.095 0.000 2.592 313 L HA 0.186 4.524 4.340 -0.002 0.000 0.227 313 L C 1.231 178.159 176.870 0.096 0.000 1.127 313 L CA 0.262 55.079 54.840 -0.038 0.000 0.884 313 L CB 0.358 42.282 42.059 -0.225 0.000 1.065 313 L HN 0.293 nan 8.230 nan 0.000 0.457 314 G N -0.519 108.317 108.800 0.061 0.000 2.157 314 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.248 314 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.248 314 G C 0.892 175.823 174.900 0.051 0.000 0.979 314 G CA 0.135 45.272 45.100 0.063 0.000 0.650 314 G HN 0.154 nan 8.290 nan 0.000 0.529 315 L N -0.406 120.853 121.223 0.060 0.000 2.046 315 L HA 0.116 4.454 4.340 -0.002 0.000 0.208 315 L C 1.778 178.650 176.870 0.004 0.000 1.077 315 L CA 2.529 57.340 54.840 -0.048 0.000 0.747 315 L CB -1.365 40.671 42.059 -0.039 0.000 0.896 315 L HN 0.728 nan 8.230 nan 0.000 0.432 316 V N -4.041 115.922 119.914 0.081 0.000 3.156 316 V HA 0.393 4.512 4.120 -0.002 0.000 0.310 316 V C 0.194 176.320 176.094 0.054 0.000 1.234 316 V CA -0.507 61.850 62.300 0.094 0.000 1.065 316 V CB 1.792 33.708 31.823 0.154 0.000 1.088 316 V HN 0.170 nan 8.190 nan 0.000 0.451 317 D N -0.489 119.932 120.400 0.036 0.000 2.379 317 D HA 0.155 4.793 4.640 -0.002 0.000 0.208 317 D C 0.570 176.870 176.300 -0.000 0.000 1.065 317 D CA 0.225 54.233 54.000 0.014 0.000 0.848 317 D CB 0.523 41.326 40.800 0.006 0.000 0.949 317 D HN 0.882 nan 8.370 nan 0.000 0.509 318 R N -0.048 120.449 120.500 -0.004 0.000 2.766 318 R HA 0.621 4.960 4.340 -0.002 0.000 0.270 318 R C -0.979 175.295 176.300 -0.043 0.000 1.035 318 R CA -1.043 55.038 56.100 -0.033 0.000 0.911 318 R CB 0.870 31.133 30.300 -0.062 0.000 1.243 318 R HN 0.038 nan 8.270 nan 0.000 0.460 319 I N -1.865 118.657 120.570 -0.081 0.000 2.797 319 I HA 0.649 4.818 4.170 -0.002 0.000 0.307 319 I C -2.627 173.334 176.117 -0.260 0.000 1.033 319 I CA -3.031 58.186 61.300 -0.137 0.000 1.071 319 I CB 2.084 40.062 38.000 -0.038 0.000 1.255 319 I HN 0.399 nan 8.210 nan 0.000 0.445 320 P HA 0.286 nan 4.420 nan 0.000 0.274 320 P C -1.154 175.937 177.300 -0.347 0.000 1.237 320 P CA -0.434 62.388 63.100 -0.464 0.000 0.793 320 P CB 0.452 31.770 31.700 -0.638 0.000 0.977 321 R N 1.359 121.573 120.500 -0.475 0.000 2.298 321 R HA 0.394 4.733 4.340 -0.002 0.000 0.310 321 R C 0.140 176.342 176.300 -0.163 0.000 1.068 321 R CA -0.122 55.704 56.100 -0.456 0.000 0.957 321 R CB 0.185 29.863 30.300 -1.038 0.000 1.003 321 R HN 0.503 nan 8.270 nan 0.000 0.454 322 M N 2.317 121.942 119.600 0.042 0.000 2.363 322 M HA 0.305 4.784 4.480 -0.002 0.000 0.343 322 M C -0.751 175.692 176.300 0.238 0.000 1.165 322 M CA -0.801 54.598 55.300 0.165 0.000 1.046 322 M CB 2.206 34.896 32.600 0.150 0.000 1.648 322 M HN 0.229 nan 8.290 nan 0.000 0.452 323 V N 2.128 122.175 119.914 0.222 0.000 2.398 323 V HA 0.291 4.410 4.120 -0.002 0.000 0.286 323 V C -0.693 175.439 176.094 0.063 0.000 1.026 323 V CA -0.896 61.480 62.300 0.127 0.000 0.868 323 V CB 1.502 33.369 31.823 0.073 0.000 0.982 323 V HN 0.967 nan 8.190 nan 0.000 0.443 324 C N 5.714 125.044 119.300 0.049 0.000 2.285 324 C HA 0.815 5.274 4.460 -0.002 0.000 0.335 324 C C 0.652 175.666 174.990 0.039 0.000 1.267 324 C CA -0.416 58.634 59.018 0.052 0.000 1.762 324 C CB -0.416 27.380 27.740 0.093 0.000 2.365 324 C HN 1.031 nan 8.230 nan 0.000 0.527 325 A N 6.857 129.691 122.820 0.024 0.000 2.273 325 A HA 0.629 4.948 4.320 -0.002 0.000 0.315 325 A C -0.447 177.147 177.584 0.018 0.000 1.256 325 A CA -0.279 51.764 52.037 0.010 0.000 0.851 325 A CB 0.504 19.499 19.000 -0.008 0.000 1.172 325 A HN 0.931 nan 8.150 nan 0.000 0.508 326 Q N 0.944 120.752 119.800 0.012 0.000 2.297 326 Q HA 0.650 4.989 4.340 -0.002 0.000 0.268 326 Q C 0.029 176.015 176.000 -0.023 0.000 1.045 326 Q CA -0.789 55.025 55.803 0.018 0.000 0.861 326 Q CB 2.339 31.109 28.738 0.053 0.000 1.344 326 Q HN 0.875 nan 8.270 nan 0.000 0.452 327 A N 0.605 123.421 122.820 -0.007 0.000 2.366 327 A HA 0.414 4.733 4.320 -0.002 0.000 0.249 327 A C 0.921 178.479 177.584 -0.044 0.000 1.084 327 A CA 0.567 52.587 52.037 -0.028 0.000 0.794 327 A CB 0.288 19.283 19.000 -0.008 0.000 1.034 327 A HN 0.910 nan 8.150 nan 0.000 0.491 328 A N 1.026 123.811 122.820 -0.059 0.000 2.019 328 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 328 A C 1.563 179.133 177.584 -0.024 0.000 1.164 328 A CA 1.825 53.825 52.037 -0.062 0.000 0.644 328 A CB -0.806 18.157 19.000 -0.060 0.000 0.805 328 A HN 0.919 nan 8.150 nan 0.000 0.449 329 N N -0.224 118.467 118.700 -0.014 0.000 2.463 329 N HA 0.255 4.994 4.740 -0.002 0.000 0.181 329 N C 0.767 176.285 175.510 0.013 0.000 1.078 329 N CA 0.126 53.176 53.050 -0.000 0.000 0.902 329 N CB -0.029 38.456 38.487 -0.003 0.000 0.970 329 N HN 0.511 nan 8.380 nan 0.000 0.451 330 A N 1.593 124.424 122.820 0.018 0.000 2.280 330 A HA 0.223 4.541 4.320 -0.002 0.000 0.268 330 A C 0.426 178.042 177.584 0.053 0.000 1.111 330 A CA -0.654 51.405 52.037 0.036 0.000 0.814 330 A CB 0.074 19.100 19.000 0.043 0.000 1.093 330 A HN 0.408 nan 8.150 nan 0.000 0.498 331 N N -0.161 118.577 118.700 0.063 0.000 2.207 331 N HA 0.211 4.950 4.740 -0.002 0.000 0.223 331 N C -2.386 173.188 175.510 0.107 0.000 1.339 331 N CA -0.526 52.568 53.050 0.073 0.000 0.889 331 N CB -0.264 38.263 38.487 0.067 0.000 1.128 331 N HN 0.305 nan 8.380 nan 0.000 0.456 332 P HA 0.092 nan 4.420 nan 0.000 0.236 332 P C 0.384 177.795 177.300 0.186 0.000 1.709 332 P CA -0.228 62.952 63.100 0.133 0.000 0.942 332 P CB -0.023 31.729 31.700 0.087 0.000 1.615 333 L N -0.139 121.214 121.223 0.217 0.000 2.072 333 L HA -0.112 4.226 4.340 -0.002 0.000 0.205 333 L C 2.314 179.371 176.870 0.311 0.000 1.079 333 L CA 1.742 56.760 54.840 0.297 0.000 0.752 333 L CB -1.319 40.902 42.059 0.269 0.000 0.906 333 L HN -0.049 nan 8.230 nan 0.000 0.436 334 Y N -0.356 120.034 120.300 0.150 0.000 2.181 334 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 334 Y C 2.098 178.062 175.900 0.107 0.000 1.146 334 Y CA 1.947 60.123 58.100 0.127 0.000 1.164 334 Y CB -0.317 38.197 38.460 0.089 0.000 0.982 334 Y HN 0.207 nan 8.280 nan 0.000 0.515 335 L N -0.444 120.817 121.223 0.063 0.000 2.201 335 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 335 L C 2.611 179.452 176.870 -0.049 0.000 1.105 335 L CA 1.900 56.710 54.840 -0.050 0.000 0.775 335 L CB -1.023 41.078 42.059 0.071 0.000 0.913 335 L HN 0.414 nan 8.230 nan 0.000 0.440 336 H N -1.803 117.229 119.070 -0.063 0.000 2.395 336 H HA -0.210 4.344 4.556 -0.002 0.000 0.299 336 H C 2.233 177.364 175.328 -0.328 0.000 1.070 336 H CA 1.383 57.400 56.048 -0.052 0.000 1.356 336 H CB 0.243 30.099 29.762 0.158 0.000 1.401 336 H HN 0.381 nan 8.280 nan 0.000 0.524 337 Y N 1.894 121.773 120.300 -0.702 0.000 2.200 337 Y HA -0.123 4.425 4.550 -0.003 0.000 0.290 337 Y C 2.139 177.507 175.900 -0.887 0.000 1.137 337 Y CA 1.214 58.523 58.100 -1.318 0.000 1.163 337 Y CB -0.110 37.812 38.460 -0.896 0.000 0.988 337 Y HN -0.057 nan 8.280 nan 0.000 0.518 338 K N 0.111 120.018 120.400 -0.822 0.000 2.283 338 K HA -0.054 4.264 4.320 -0.002 0.000 0.202 338 K C 2.057 178.331 176.600 -0.542 0.000 1.048 338 K CA 1.128 56.970 56.287 -0.741 0.000 0.948 338 K CB -0.308 31.832 32.500 -0.600 0.000 0.742 338 K HN 0.314 nan 8.250 nan 0.000 0.458 339 S N -0.423 115.002 115.700 -0.458 0.000 2.489 339 S HA 0.035 4.504 4.470 -0.002 0.000 0.228 339 S C 1.086 175.480 174.600 -0.344 0.000 0.995 339 S CA 0.792 58.815 58.200 -0.296 0.000 0.934 339 S CB 0.171 63.293 63.200 -0.129 0.000 0.771 339 S HN 0.544 nan 8.310 nan 0.000 0.522 340 G N 0.876 109.324 108.800 -0.587 0.000 2.203 340 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.231 340 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.231 340 G C -0.178 174.526 174.900 -0.327 0.000 1.058 340 G CA -0.377 44.413 45.100 -0.516 0.000 0.781 340 G HN 0.484 nan 8.290 nan 0.000 0.496 341 W N -1.850 119.240 121.300 -0.350 0.000 6.190 341 W HA -0.197 4.461 4.660 -0.003 0.000 0.423 341 W C 1.076 177.515 176.519 -0.134 0.000 1.680 341 W CA 0.733 57.773 57.345 -0.508 0.000 1.036 341 W CB -1.538 27.769 29.460 -0.254 0.000 2.908 341 W HN 0.510 nan 8.180 nan 0.000 1.429 342 K N -1.563 118.938 120.400 0.168 0.000 2.631 342 K HA 0.077 4.395 4.320 -0.002 0.000 0.200 342 K C 0.355 177.135 176.600 0.301 0.000 1.481 342 K CA 0.274 56.709 56.287 0.247 0.000 1.087 342 K CB 0.635 33.193 32.500 0.098 0.000 1.502 342 K HN 0.086 nan 8.250 nan 0.000 0.560 364 S N 0.838 116.492 115.700 -0.076 0.000 3.319 364 S HA -0.234 4.235 4.470 -0.002 0.000 0.319 364 S C 0.919 175.465 174.600 -0.091 0.000 1.236 364 S CA 1.740 59.860 58.200 -0.134 0.000 0.964 364 S CB -1.424 61.720 63.200 -0.093 0.000 1.040 364 S HN 1.391 nan 8.310 nan 0.000 0.620 365 I N 1.147 121.693 120.570 -0.040 0.000 2.163 365 I HA -0.112 4.057 4.170 -0.002 0.000 0.240 365 I C 2.027 178.159 176.117 0.025 0.000 1.081 365 I CA 1.787 63.099 61.300 0.020 0.000 1.353 365 I CB -0.555 37.465 38.000 0.032 0.000 1.054 365 I HN 0.091 nan 8.210 nan 0.000 0.407 366 D N 0.424 120.823 120.400 -0.001 0.000 2.144 366 D HA -0.159 4.480 4.640 -0.002 0.000 0.199 366 D C 2.246 178.566 176.300 0.033 0.000 0.984 366 D CA 0.944 54.982 54.000 0.064 0.000 0.834 366 D CB -0.208 40.659 40.800 0.112 0.000 0.955 366 D HN 0.134 nan 8.370 nan 0.000 0.465 367 R N 0.598 120.912 120.500 -0.311 0.000 2.083 367 R HA -0.076 4.262 4.340 -0.002 0.000 0.237 367 R C 2.022 178.240 176.300 -0.137 0.000 1.137 367 R CA 1.665 57.359 56.100 -0.677 0.000 0.951 367 R CB -0.586 29.174 30.300 -0.899 0.000 0.851 367 R HN 0.194 nan 8.270 nan 0.000 0.434 368 A N -0.713 122.091 122.820 -0.027 0.000 1.897 368 A HA -0.055 4.264 4.320 -0.002 0.000 0.215 368 A C 2.293 179.894 177.584 0.029 0.000 1.181 368 A CA 1.461 53.549 52.037 0.084 0.000 0.620 368 A CB -0.570 18.492 19.000 0.103 0.000 0.821 368 A HN 0.168 nan 8.150 nan 0.000 0.443 369 V N -1.074 118.840 119.914 -0.001 0.000 2.343 369 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 369 V C 2.370 178.272 176.094 -0.319 0.000 1.051 369 V CA 2.169 64.326 62.300 -0.239 0.000 1.036 369 V CB -1.073 30.721 31.823 -0.048 0.000 0.654 369 V HN 0.729 nan 8.190 nan 0.000 0.451 370 Y N 1.600 121.815 120.300 -0.143 0.000 2.128 370 Y HA -0.272 4.276 4.550 -0.002 0.000 0.284 370 Y C 2.373 178.140 175.900 -0.223 0.000 1.154 370 Y CA 1.831 59.870 58.100 -0.102 0.000 1.149 370 Y CB -0.627 37.929 38.460 0.160 0.000 0.976 370 Y HN 0.142 nan 8.280 nan 0.000 0.505 371 A N 0.246 122.927 122.820 -0.233 0.000 1.933 371 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 371 A C 2.282 179.532 177.584 -0.558 0.000 1.175 371 A CA 1.819 53.472 52.037 -0.641 0.000 0.628 371 A CB -1.095 17.844 19.000 -0.102 0.000 0.814 371 A HN 0.573 nan 8.150 nan 0.000 0.444 372 L N -0.972 120.058 121.223 -0.322 0.000 2.156 372 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 372 L C 2.520 179.233 176.870 -0.261 0.000 1.095 372 L CA 1.279 55.998 54.840 -0.202 0.000 0.770 372 L CB -0.313 41.706 42.059 -0.067 0.000 0.914 372 L HN 0.322 nan 8.230 nan 0.000 0.439 373 K N -0.220 119.873 120.400 -0.512 0.000 2.097 373 K HA -0.130 4.188 4.320 -0.002 0.000 0.205 373 K C 2.129 178.550 176.600 -0.298 0.000 1.050 373 K CA 0.864 56.890 56.287 -0.435 0.000 0.938 373 K CB 0.023 32.183 32.500 -0.566 0.000 0.718 373 K HN 0.075 nan 8.250 nan 0.000 0.442 374 K N 0.517 120.646 120.400 -0.453 0.000 2.217 374 K HA -0.078 4.241 4.320 -0.002 0.000 0.202 374 K C 1.996 178.504 176.600 -0.153 0.000 1.051 374 K CA 1.137 57.205 56.287 -0.366 0.000 0.952 374 K CB 0.019 32.137 32.500 -0.636 0.000 0.736 374 K HN 0.359 nan 8.250 nan 0.000 0.453 375 C N -0.377 118.836 119.300 -0.145 0.000 2.974 375 C HA 0.329 4.787 4.460 -0.002 0.000 0.282 375 C C 0.336 175.305 174.990 -0.035 0.000 1.292 375 C CA -0.684 58.323 59.018 -0.019 0.000 1.710 375 C CB -1.450 26.331 27.740 0.067 0.000 2.036 375 C HN 0.513 nan 8.230 nan 0.000 0.629 376 N N 0.638 119.327 118.700 -0.018 0.000 2.727 376 N HA -0.068 4.670 4.740 -0.002 0.000 0.251 376 N C 0.253 175.819 175.510 0.094 0.000 1.040 376 N CA 0.964 54.042 53.050 0.046 0.000 0.712 376 N CB -1.115 37.378 38.487 0.011 0.000 0.912 376 N HN 0.927 nan 8.380 nan 0.000 0.545 377 G N -0.316 108.563 108.800 0.133 0.000 2.535 377 G HA2 0.757 4.715 3.960 -0.002 0.000 0.303 377 G HA3 0.757 4.715 3.960 -0.002 0.000 0.303 377 G C -0.113 174.878 174.900 0.152 0.000 1.237 377 G CA -0.584 44.611 45.100 0.158 0.000 0.986 377 G HN 0.308 nan 8.290 nan 0.000 0.494 378 I N -1.014 119.562 120.570 0.010 0.000 2.769 378 I HA 0.378 4.547 4.170 -0.002 0.000 0.298 378 I C -0.788 175.075 176.117 -0.422 0.000 1.128 378 I CA -0.996 60.047 61.300 -0.428 0.000 1.031 378 I CB 2.648 40.570 38.000 -0.130 0.000 1.235 378 I HN 0.129 nan 8.210 nan 0.000 0.423 379 V N 3.594 123.038 119.914 -0.784 0.000 2.555 379 V HA 0.578 4.697 4.120 -0.002 0.000 0.302 379 V C -0.424 175.740 176.094 0.116 0.000 1.038 379 V CA -0.590 61.608 62.300 -0.170 0.000 0.887 379 V CB 1.845 33.683 31.823 0.026 0.000 0.991 379 V HN 0.605 nan 8.190 nan 0.000 0.434 380 E N 2.124 122.404 120.200 0.133 0.000 2.367 380 E HA 0.535 4.883 4.350 -0.002 0.000 0.273 380 E C -0.964 175.556 176.600 -0.134 0.000 0.903 380 E CA -0.659 55.787 56.400 0.077 0.000 0.764 380 E CB 2.972 32.686 29.700 0.024 0.000 1.252 380 E HN 0.718 nan 8.360 nan 0.000 0.446 381 E N 0.233 120.176 120.200 -0.427 0.000 2.232 381 E HA 0.730 5.079 4.350 -0.002 0.000 0.265 381 E C -1.011 175.472 176.600 -0.196 0.000 1.001 381 E CA -0.903 55.264 56.400 -0.388 0.000 0.870 381 E CB 1.848 31.158 29.700 -0.650 0.000 1.175 381 E HN 0.434 nan 8.360 nan 0.000 0.407 382 A N 1.497 124.235 122.820 -0.136 0.000 2.408 382 A HA 0.439 4.757 4.320 -0.002 0.000 0.295 382 A C -0.410 177.127 177.584 -0.078 0.000 1.040 382 A CA -0.710 51.275 52.037 -0.086 0.000 0.707 382 A CB 1.403 20.362 19.000 -0.069 0.000 1.235 382 A HN 0.489 nan 8.150 nan 0.000 0.418 383 T N 1.142 115.658 114.554 -0.063 0.000 2.828 383 T HA 0.176 4.524 4.350 -0.002 0.000 0.290 383 T C 1.325 175.995 174.700 -0.051 0.000 1.019 383 T CA 0.178 62.248 62.100 -0.051 0.000 1.031 383 T CB 0.949 69.794 68.868 -0.038 0.000 1.001 383 T HN 0.774 nan 8.240 nan 0.000 0.531 384 E N 0.785 120.960 120.200 -0.043 0.000 2.070 384 E HA -0.180 4.169 4.350 -0.002 0.000 0.197 384 E C 2.075 178.654 176.600 -0.035 0.000 1.004 384 E CA 1.610 57.985 56.400 -0.042 0.000 0.805 384 E CB -0.007 29.674 29.700 -0.030 0.000 0.744 384 E HN 0.785 nan 8.360 nan 0.000 0.451 385 E N -0.072 120.114 120.200 -0.024 0.000 2.106 385 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 385 E C 1.815 178.407 176.600 -0.014 0.000 0.984 385 E CA 1.160 57.556 56.400 -0.007 0.000 0.806 385 E CB 0.033 29.721 29.700 -0.020 0.000 0.750 385 E HN 0.317 nan 8.360 nan 0.000 0.458 386 E N 0.112 120.289 120.200 -0.037 0.000 2.077 386 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 386 E C 2.304 178.857 176.600 -0.078 0.000 0.989 386 E CA 1.386 57.753 56.400 -0.055 0.000 0.800 386 E CB -0.180 29.490 29.700 -0.050 0.000 0.746 386 E HN 0.344 nan 8.360 nan 0.000 0.452 387 L N -1.245 119.924 121.223 -0.090 0.000 2.093 387 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 387 L C 2.169 178.931 176.870 -0.179 0.000 1.085 387 L CA 1.397 56.158 54.840 -0.131 0.000 0.755 387 L CB -0.401 41.576 42.059 -0.137 0.000 0.904 387 L HN -0.004 nan 8.230 nan 0.000 0.435 388 M N 0.300 119.808 119.600 -0.154 0.000 2.132 388 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 388 M C 1.948 178.041 176.300 -0.345 0.000 1.065 388 M CA 1.401 56.550 55.300 -0.253 0.000 1.122 388 M CB -1.252 31.307 32.600 -0.069 0.000 1.365 388 M HN 0.347 nan 8.290 nan 0.000 0.411 389 D N 0.773 121.136 120.400 -0.062 0.000 2.104 389 D HA -0.092 4.546 4.640 -0.002 0.000 0.194 389 D C 2.029 178.301 176.300 -0.047 0.000 0.994 389 D CA 1.835 55.920 54.000 0.142 0.000 0.830 389 D CB -0.224 40.732 40.800 0.260 0.000 0.959 389 D HN 0.321 nan 8.370 nan 0.000 0.452 390 A N 0.849 123.585 122.820 -0.141 0.000 1.902 390 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 390 A C 2.208 179.610 177.584 -0.304 0.000 1.181 390 A CA 1.517 53.433 52.037 -0.202 0.000 0.623 390 A CB -0.617 18.294 19.000 -0.147 0.000 0.818 390 A HN 0.196 nan 8.150 nan 0.000 0.443 391 M N -0.461 118.945 119.600 -0.323 0.000 2.080 391 M HA -0.211 4.267 4.480 -0.002 0.000 0.260 391 M C 2.374 178.450 176.300 -0.373 0.000 1.068 391 M CA 1.887 56.962 55.300 -0.374 0.000 1.109 391 M CB -0.329 32.034 32.600 -0.396 0.000 1.342 391 M HN 0.466 nan 8.290 nan 0.000 0.405 392 A N -0.221 122.363 122.820 -0.393 0.000 1.902 392 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 392 A C 1.850 179.296 177.584 -0.231 0.000 1.181 392 A CA 1.715 53.600 52.037 -0.252 0.000 0.623 392 A CB -0.758 18.094 19.000 -0.247 0.000 0.818 392 A HN 0.689 nan 8.150 nan 0.000 0.443 393 Q N -0.608 118.949 119.800 -0.405 0.000 2.050 393 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 393 Q C 2.480 178.148 176.000 -0.553 0.000 0.980 393 Q CA 1.550 56.950 55.803 -0.672 0.000 0.840 393 Q CB -0.413 27.769 28.738 -0.927 0.000 0.898 393 Q HN 0.679 nan 8.270 nan 0.000 0.424 394 A N 1.399 123.847 122.820 -0.619 0.000 1.877 394 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 394 A C 1.642 178.973 177.584 -0.422 0.000 1.186 394 A CA 1.884 53.418 52.037 -0.838 0.000 0.620 394 A CB -0.578 17.839 19.000 -0.972 0.000 0.822 394 A HN 0.258 nan 8.150 nan 0.000 0.443 395 D N 0.184 120.405 120.400 -0.297 0.000 2.123 395 D HA -0.144 4.494 4.640 -0.002 0.000 0.196 395 D C 2.406 178.673 176.300 -0.056 0.000 0.992 395 D CA 1.889 55.807 54.000 -0.136 0.000 0.833 395 D CB -0.452 40.311 40.800 -0.061 0.000 0.954 395 D HN 0.581 nan 8.370 nan 0.000 0.455 396 S N -0.339 115.333 115.700 -0.046 0.000 2.469 396 S HA -0.132 4.337 4.470 -0.002 0.000 0.238 396 S C 1.707 176.345 174.600 0.064 0.000 0.998 396 S CA 1.490 59.709 58.200 0.032 0.000 0.957 396 S CB -0.689 62.553 63.200 0.071 0.000 0.764 396 S HN 0.326 nan 8.310 nan 0.000 0.514 397 T N -3.372 111.208 114.554 0.044 0.000 3.186 397 T HA 0.602 4.951 4.350 -0.002 0.000 0.257 397 T C 1.317 176.062 174.700 0.075 0.000 1.029 397 T CA 0.392 62.553 62.100 0.101 0.000 0.916 397 T CB 0.018 69.001 68.868 0.190 0.000 1.041 397 T HN 1.028 nan 8.240 nan 0.000 0.562 398 G N 1.141 109.952 108.800 0.017 0.000 2.253 398 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.209 398 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.209 398 G C 0.014 174.844 174.900 -0.117 0.000 0.997 398 G CA -0.162 44.941 45.100 0.005 0.000 0.640 398 G HN 0.545 nan 8.290 nan 0.000 0.496 399 M N -0.109 119.359 119.600 -0.220 0.000 2.228 399 M HA 0.635 5.114 4.480 -0.002 0.000 0.326 399 M C -0.370 175.870 176.300 -0.100 0.000 1.122 399 M CA -0.160 54.951 55.300 -0.315 0.000 1.161 399 M CB 0.756 33.131 32.600 -0.375 0.000 1.437 399 M HN 0.123 nan 8.290 nan 0.000 0.465 400 F N 3.420 123.159 119.950 -0.353 0.000 2.809 400 F HA 0.439 4.965 4.527 -0.002 0.000 0.369 400 F C -0.975 174.670 175.800 -0.259 0.000 1.225 400 F CA -1.125 56.737 58.000 -0.231 0.000 1.201 400 F CB 0.347 39.273 39.000 -0.122 0.000 1.527 400 F HN 0.368 nan 8.300 nan 0.000 0.565 401 I N 0.999 121.344 120.570 -0.375 0.000 2.822 401 I HA 0.692 4.861 4.170 -0.002 0.000 0.312 401 I C 0.270 176.188 176.117 -0.331 0.000 1.011 401 I CA -0.995 60.124 61.300 -0.302 0.000 1.105 401 I CB 0.718 38.573 38.000 -0.242 0.000 1.291 401 I HN 0.403 nan 8.210 nan 0.000 0.474 402 C N 0.936 120.089 119.300 -0.246 0.000 2.480 402 C HA 0.583 5.042 4.460 -0.002 0.000 0.358 402 C C -1.241 173.406 174.990 -0.572 0.000 1.309 402 C CA -0.892 57.866 59.018 -0.433 0.000 2.465 402 C CB 0.564 28.111 27.740 -0.322 0.000 2.379 402 C HN 0.760 nan 8.230 nan 0.000 0.642 403 P HA -0.131 nan 4.420 nan 0.000 0.218 403 P C 1.387 178.363 177.300 -0.540 0.000 1.148 403 P CA 1.743 64.431 63.100 -0.687 0.000 0.822 403 P CB -0.308 30.921 31.700 -0.785 0.000 0.784 404 H N -1.124 117.748 119.070 -0.330 0.000 2.387 404 H HA -0.036 4.519 4.556 -0.002 0.000 0.299 404 H C 1.676 176.912 175.328 -0.152 0.000 1.090 404 H CA 1.770 57.707 56.048 -0.184 0.000 1.332 404 H CB -1.595 28.098 29.762 -0.115 0.000 1.386 404 H HN 0.145 nan 8.280 nan 0.000 0.516 405 T N 0.317 114.823 114.554 -0.079 0.000 2.821 405 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 405 T C 2.423 177.036 174.700 -0.144 0.000 1.046 405 T CA 1.107 63.148 62.100 -0.100 0.000 1.139 405 T CB -0.667 68.129 68.868 -0.119 0.000 0.871 405 T HN 0.564 nan 8.240 nan 0.000 0.454 406 G N 1.219 109.896 108.800 -0.205 0.000 2.442 406 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 406 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 406 G C 1.675 176.493 174.900 -0.136 0.000 1.141 406 G CA 0.844 45.822 45.100 -0.203 0.000 0.763 406 G HN 0.440 nan 8.290 nan 0.000 0.554 407 V N 1.489 121.333 119.914 -0.116 0.000 2.295 407 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 407 V C 3.325 179.392 176.094 -0.045 0.000 1.049 407 V CA 2.051 64.308 62.300 -0.072 0.000 1.024 407 V CB -0.912 30.882 31.823 -0.048 0.000 0.648 407 V HN 0.476 nan 8.190 nan 0.000 0.447 408 A N -0.285 122.511 122.820 -0.040 0.000 1.902 408 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 408 A C 2.210 179.793 177.584 -0.001 0.000 1.181 408 A CA 1.805 53.828 52.037 -0.023 0.000 0.623 408 A CB -0.536 18.445 19.000 -0.031 0.000 0.818 408 A HN 0.515 nan 8.150 nan 0.000 0.443 409 L N -0.897 120.321 121.223 -0.009 0.000 2.093 409 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 409 L C 2.760 179.686 176.870 0.094 0.000 1.085 409 L CA 1.633 56.506 54.840 0.055 0.000 0.755 409 L CB -0.866 41.195 42.059 0.002 0.000 0.904 409 L HN 0.324 nan 8.230 nan 0.000 0.435 410 T N 0.013 114.588 114.554 0.035 0.000 2.746 410 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 410 T C 2.044 176.811 174.700 0.111 0.000 1.039 410 T CA 1.380 63.517 62.100 0.063 0.000 1.142 410 T CB -0.263 68.602 68.868 -0.007 0.000 0.866 410 T HN 0.451 nan 8.240 nan 0.000 0.444 411 A N 1.241 124.086 122.820 0.042 0.000 1.940 411 A HA -0.043 4.275 4.320 -0.002 0.000 0.219 411 A C 2.238 179.822 177.584 0.000 0.000 1.176 411 A CA 1.358 53.403 52.037 0.013 0.000 0.631 411 A CB -0.782 18.210 19.000 -0.013 0.000 0.814 411 A HN 0.414 nan 8.150 nan 0.000 0.446 412 L N -1.584 119.652 121.223 0.023 0.000 2.056 412 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 412 L C 2.164 179.048 176.870 0.024 0.000 1.078 412 L CA 2.157 56.993 54.840 -0.007 0.000 0.749 412 L CB -0.830 41.260 42.059 0.051 0.000 0.901 412 L HN 0.426 nan 8.230 nan 0.000 0.433 413 F N 0.559 120.488 119.950 -0.034 0.000 2.095 413 F HA -0.257 4.268 4.527 -0.002 0.000 0.298 413 F C 2.324 178.101 175.800 -0.039 0.000 1.104 413 F CA 2.098 60.081 58.000 -0.029 0.000 1.232 413 F CB -0.220 38.781 39.000 0.001 0.000 0.987 413 F HN 0.043 nan 8.300 nan 0.000 0.475 414 K N 0.127 120.533 120.400 0.008 0.000 2.057 414 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 414 K C 2.088 178.598 176.600 -0.150 0.000 1.050 414 K CA 1.576 57.812 56.287 -0.085 0.000 0.935 414 K CB -0.348 32.174 32.500 0.037 0.000 0.715 414 K HN 0.339 nan 8.250 nan 0.000 0.439 415 L N 0.637 121.774 121.223 -0.144 0.000 2.291 415 L HA -0.095 4.244 4.340 -0.002 0.000 0.214 415 L C 2.428 179.165 176.870 -0.221 0.000 1.120 415 L CA 0.663 55.387 54.840 -0.193 0.000 0.799 415 L CB -0.209 41.678 42.059 -0.288 0.000 0.925 415 L HN 0.161 nan 8.230 nan 0.000 0.446 416 R N 0.036 120.396 120.500 -0.232 0.000 2.062 416 R HA -0.069 4.269 4.340 -0.002 0.000 0.229 416 R C 1.904 178.065 176.300 -0.232 0.000 1.128 416 R CA 0.992 56.959 56.100 -0.221 0.000 0.960 416 R CB -0.553 29.618 30.300 -0.214 0.000 0.855 416 R HN 0.403 nan 8.270 nan 0.000 0.432 417 N N 1.429 119.934 118.700 -0.326 0.000 2.223 417 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 417 N C 1.635 177.047 175.510 -0.163 0.000 1.016 417 N CA 1.210 54.089 53.050 -0.285 0.000 0.863 417 N CB -0.141 38.117 38.487 -0.381 0.000 0.983 417 N HN 0.379 nan 8.380 nan 0.000 0.429 418 Q N -0.782 118.935 119.800 -0.138 0.000 2.432 418 Q HA 0.162 4.501 4.340 -0.002 0.000 0.205 418 Q C 0.863 176.823 176.000 -0.066 0.000 0.945 418 Q CA 0.530 56.285 55.803 -0.080 0.000 0.924 418 Q CB 0.267 28.971 28.738 -0.056 0.000 1.016 418 Q HN 0.427 nan 8.270 nan 0.000 0.503 419 G N 0.032 108.780 108.800 -0.086 0.000 2.143 419 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.248 419 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.248 419 G C 0.757 175.635 174.900 -0.036 0.000 0.991 419 G CA 0.396 45.461 45.100 -0.058 0.000 0.689 419 G HN 0.272 nan 8.290 nan 0.000 0.522 420 V N 0.059 119.935 119.914 -0.063 0.000 2.323 420 V HA 0.138 4.256 4.120 -0.002 0.000 0.244 420 V C 1.744 177.804 176.094 -0.056 0.000 1.041 420 V CA 1.772 64.051 62.300 -0.035 0.000 1.025 420 V CB -0.142 31.631 31.823 -0.083 0.000 0.656 420 V HN 0.487 nan 8.190 nan 0.000 0.451 421 I N 0.695 121.124 120.570 -0.235 0.000 2.331 421 I HA 0.488 4.656 4.170 -0.002 0.000 0.292 421 I C 0.401 176.475 176.117 -0.072 0.000 0.998 421 I CA -0.295 60.846 61.300 -0.264 0.000 1.267 421 I CB 1.219 38.865 38.000 -0.590 0.000 1.386 421 I HN 0.156 nan 8.210 nan 0.000 0.476 422 A N 8.252 131.103 122.820 0.050 0.000 2.287 422 A HA 0.472 4.791 4.320 -0.002 0.000 0.273 422 A C -1.776 175.829 177.584 0.036 0.000 1.091 422 A CA -1.238 50.827 52.037 0.047 0.000 0.817 422 A CB -0.058 18.991 19.000 0.082 0.000 1.069 422 A HN 0.555 nan 8.150 nan 0.000 0.492 423 P HA -0.055 nan 4.420 nan 0.000 0.220 423 P C 1.167 178.501 177.300 0.056 0.000 1.148 423 P CA 1.661 64.774 63.100 0.023 0.000 0.803 423 P CB 0.264 31.971 31.700 0.011 0.000 0.782 424 T N -1.885 112.709 114.554 0.067 0.000 3.069 424 T HA 0.068 4.417 4.350 -0.002 0.000 0.252 424 T C 0.256 175.018 174.700 0.103 0.000 1.053 424 T CA -0.228 61.920 62.100 0.080 0.000 0.964 424 T CB -0.733 68.171 68.868 0.059 0.000 1.005 424 T HN -0.125 nan 8.240 nan 0.000 0.532 425 D N 2.530 123.007 120.400 0.129 0.000 2.425 425 D HA 0.056 4.695 4.640 -0.002 0.000 0.247 425 D C 0.375 176.790 176.300 0.191 0.000 1.147 425 D CA 0.102 54.209 54.000 0.178 0.000 0.879 425 D CB 0.547 41.531 40.800 0.307 0.000 1.179 425 D HN 0.277 nan 8.370 nan 0.000 0.456 426 R N 1.836 122.411 120.500 0.126 0.000 2.413 426 R HA 0.107 4.445 4.340 -0.002 0.000 0.333 426 R C -0.679 175.730 176.300 0.182 0.000 1.074 426 R CA 0.233 56.395 56.100 0.103 0.000 0.982 426 R CB -0.089 30.109 30.300 -0.170 0.000 0.981 426 R HN 0.218 nan 8.270 nan 0.000 0.452 427 T N 3.691 118.441 114.554 0.327 0.000 2.807 427 T HA 0.348 4.697 4.350 -0.002 0.000 0.279 427 T C -0.845 174.099 174.700 0.407 0.000 0.993 427 T CA -0.583 61.722 62.100 0.341 0.000 0.970 427 T CB 1.869 70.906 68.868 0.281 0.000 0.950 427 T HN 0.230 nan 8.240 nan 0.000 0.441 428 V N 3.769 123.876 119.914 0.322 0.000 2.378 428 V HA 0.404 4.523 4.120 -0.002 0.000 0.288 428 V C -0.234 175.977 176.094 0.196 0.000 1.016 428 V CA -0.780 61.709 62.300 0.314 0.000 0.840 428 V CB 1.729 33.731 31.823 0.300 0.000 0.994 428 V HN 0.717 nan 8.190 nan 0.000 0.431 429 V N 5.988 126.003 119.914 0.169 0.000 2.350 429 V HA 0.318 4.437 4.120 -0.002 0.000 0.276 429 V C 0.145 176.250 176.094 0.017 0.000 1.028 429 V CA -0.567 61.776 62.300 0.071 0.000 0.860 429 V CB 1.780 33.646 31.823 0.071 0.000 0.990 429 V HN 0.623 nan 8.190 nan 0.000 0.453 430 V N 4.588 124.460 119.914 -0.070 0.000 2.455 430 V HA 0.194 4.313 4.120 -0.002 0.000 0.273 430 V C 0.693 176.749 176.094 -0.064 0.000 1.045 430 V CA 0.251 62.486 62.300 -0.108 0.000 0.976 430 V CB 1.435 33.049 31.823 -0.347 0.000 0.993 430 V HN 0.877 nan 8.190 nan 0.000 0.475 431 S N 3.343 119.048 115.700 0.009 0.000 2.438 431 S HA 0.275 4.743 4.470 -0.002 0.000 0.293 431 S C 1.264 175.928 174.600 0.108 0.000 1.141 431 S CA -0.073 58.160 58.200 0.056 0.000 1.080 431 S CB 1.161 64.437 63.200 0.126 0.000 0.978 431 S HN 0.977 nan 8.310 nan 0.000 0.479 432 T N 2.651 117.288 114.554 0.138 0.000 3.009 432 T HA 0.471 4.820 4.350 -0.002 0.000 0.258 432 T C 0.600 175.557 174.700 0.428 0.000 1.063 432 T CA 0.404 62.681 62.100 0.294 0.000 1.139 432 T CB -0.035 69.000 68.868 0.279 0.000 0.890 432 T HN 0.775 nan 8.240 nan 0.000 0.471 433 A N 0.072 123.095 122.820 0.339 0.000 2.539 433 A HA 0.629 4.948 4.320 -0.002 0.000 0.296 433 A C -1.116 176.651 177.584 0.306 0.000 1.073 433 A CA -0.916 51.341 52.037 0.367 0.000 0.700 433 A CB 0.685 19.989 19.000 0.508 0.000 1.296 433 A HN 0.512 nan 8.150 nan 0.000 0.405 434 H N 0.281 119.479 119.070 0.213 0.000 2.815 434 H HA 0.328 4.883 4.556 -0.002 0.000 0.350 434 H C 1.662 177.099 175.328 0.181 0.000 1.080 434 H CA 1.087 57.229 56.048 0.156 0.000 1.433 434 H CB 1.289 31.135 29.762 0.140 0.000 1.432 434 H HN 0.776 nan 8.280 nan 0.000 0.592 435 G N 4.036 112.999 108.800 0.272 0.000 2.479 435 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.220 435 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.220 435 G C 1.437 176.445 174.900 0.180 0.000 1.115 435 G CA 0.571 45.623 45.100 -0.080 0.000 0.757 435 G HN 0.643 nan 8.290 nan 0.000 0.560 436 L N -0.429 121.115 121.223 0.535 0.000 2.353 436 L HA -0.028 4.310 4.340 -0.002 0.000 0.220 436 L C 2.531 179.460 176.870 0.098 0.000 1.133 436 L CA 0.936 55.963 54.840 0.312 0.000 0.798 436 L CB -0.081 41.979 42.059 0.001 0.000 0.922 436 L HN 0.224 nan 8.230 nan 0.000 0.445 437 K N -0.738 119.687 120.400 0.041 0.000 2.444 437 K HA 0.068 4.386 4.320 -0.002 0.000 0.193 437 K C -0.066 176.154 176.600 -0.633 0.000 1.024 437 K CA 0.447 56.559 56.287 -0.291 0.000 1.077 437 K CB 0.354 32.627 32.500 -0.378 0.000 0.833 437 K HN 0.165 nan 8.250 nan 0.000 0.517 438 F N 0.086 120.036 119.950 0.000 0.000 2.677 438 F HA 0.065 4.591 4.527 -0.002 0.000 0.388 438 F C 1.394 177.163 175.800 -0.051 0.000 1.400 438 F CA -0.507 57.465 58.000 -0.047 0.000 1.162 438 F CB 0.380 39.312 39.000 -0.113 0.000 1.135 438 F HN -0.084 nan 8.300 nan 0.000 0.516 439 T N -3.466 111.156 114.554 0.113 0.000 2.951 439 T HA -0.187 4.161 4.350 -0.002 0.000 0.268 439 T C 1.882 176.652 174.700 0.117 0.000 1.073 439 T CA 1.358 63.543 62.100 0.142 0.000 1.134 439 T CB 0.021 68.988 68.868 0.165 0.000 0.884 439 T HN 0.220 nan 8.240 nan 0.000 0.479 440 Q N 2.278 122.130 119.800 0.087 0.000 2.079 440 Q HA -0.075 4.263 4.340 -0.002 0.000 0.200 440 Q C 2.513 178.563 176.000 0.084 0.000 0.974 440 Q CA 2.114 57.962 55.803 0.075 0.000 0.840 440 Q CB -0.634 28.135 28.738 0.052 0.000 0.898 440 Q HN 0.765 nan 8.270 nan 0.000 0.430 441 S N -0.489 115.264 115.700 0.089 0.000 2.383 441 S HA -0.129 4.339 4.470 -0.002 0.000 0.227 441 S C 1.760 176.407 174.600 0.079 0.000 1.026 441 S CA 1.067 59.308 58.200 0.069 0.000 0.981 441 S CB -0.244 62.979 63.200 0.040 0.000 0.818 441 S HN 0.344 nan 8.310 nan 0.000 0.472 442 K N 0.988 121.440 120.400 0.086 0.000 2.057 442 K HA 0.136 4.454 4.320 -0.002 0.000 0.206 442 K C 2.068 178.845 176.600 0.294 0.000 1.050 442 K CA 1.427 57.811 56.287 0.163 0.000 0.935 442 K CB -0.453 32.134 32.500 0.146 0.000 0.715 442 K HN 0.384 nan 8.250 nan 0.000 0.439 443 I N 1.677 122.369 120.570 0.204 0.000 2.163 443 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 443 I C 1.692 177.900 176.117 0.150 0.000 1.085 443 I CA 1.332 62.737 61.300 0.176 0.000 1.347 443 I CB -0.281 37.787 38.000 0.114 0.000 1.044 443 I HN 0.132 nan 8.210 nan 0.000 0.408 444 D N -0.125 120.343 120.400 0.114 0.000 2.117 444 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 444 D C 1.942 178.278 176.300 0.059 0.000 0.987 444 D CA 1.379 55.422 54.000 0.072 0.000 0.829 444 D CB -0.474 40.359 40.800 0.055 0.000 0.961 444 D HN 0.364 nan 8.370 nan 0.000 0.460 445 Y N 0.879 121.141 120.300 -0.062 0.000 2.145 445 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 445 Y C 1.947 177.727 175.900 -0.199 0.000 1.145 445 Y CA 1.859 59.855 58.100 -0.173 0.000 1.148 445 Y CB -0.374 37.913 38.460 -0.289 0.000 0.981 445 Y HN 0.132 nan 8.280 nan 0.000 0.507 446 H N -1.702 117.493 119.070 0.208 0.000 2.547 446 H HA 0.120 4.675 4.556 -0.002 0.000 0.266 446 H C 1.579 176.921 175.328 0.023 0.000 0.988 446 H CA 0.825 56.948 56.048 0.125 0.000 1.147 446 H CB 0.194 30.059 29.762 0.170 0.000 1.365 446 H HN 0.138 nan 8.280 nan 0.000 0.589 447 S N 0.020 115.766 115.700 0.075 0.000 2.540 447 S HA 0.026 4.495 4.470 -0.002 0.000 0.218 447 S C 0.267 174.843 174.600 -0.039 0.000 0.977 447 S CA -0.183 58.032 58.200 0.025 0.000 0.918 447 S CB 0.021 63.241 63.200 0.032 0.000 0.806 447 S HN 0.563 nan 8.310 nan 0.000 0.496 448 N N 0.909 119.541 118.700 -0.113 0.000 2.725 448 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 448 N C 0.278 175.720 175.510 -0.112 0.000 1.103 448 N CA 0.693 53.644 53.050 -0.165 0.000 0.707 448 N CB -1.022 37.384 38.487 -0.134 0.000 1.043 448 N HN 0.487 nan 8.380 nan 0.000 0.553 449 A N -0.409 122.362 122.820 -0.082 0.000 2.500 449 A HA 0.397 4.715 4.320 -0.002 0.000 0.267 449 A C 0.384 177.944 177.584 -0.040 0.000 1.290 449 A CA -0.276 51.733 52.037 -0.046 0.000 0.928 449 A CB 0.318 19.308 19.000 -0.018 0.000 1.066 449 A HN 0.343 nan 8.150 nan 0.000 0.516 450 I N 2.768 123.301 120.570 -0.062 0.000 2.297 450 I HA 0.243 4.412 4.170 -0.002 0.000 0.291 450 I C -2.153 173.933 176.117 -0.052 0.000 1.033 450 I CA -2.139 59.136 61.300 -0.042 0.000 1.253 450 I CB 1.404 39.388 38.000 -0.027 0.000 1.396 450 I HN 0.113 nan 8.210 nan 0.000 0.476 451 P HA 0.069 nan 4.420 nan 0.000 0.269 451 P C -0.503 176.775 177.300 -0.037 0.000 1.209 451 P CA 0.154 63.232 63.100 -0.037 0.000 0.776 451 P CB 0.542 32.226 31.700 -0.026 0.000 0.876 452 D N -0.936 119.439 120.400 -0.040 0.000 2.870 452 D HA -0.180 4.458 4.640 -0.002 0.000 0.228 452 D C -0.022 176.250 176.300 -0.047 0.000 1.147 452 D CA 1.168 55.145 54.000 -0.039 0.000 0.757 452 D CB -1.555 39.228 40.800 -0.028 0.000 1.091 452 D HN 0.496 nan 8.370 nan 0.000 0.429 453 M N -0.887 118.674 119.600 -0.065 0.000 2.322 453 M HA 0.500 4.979 4.480 -0.002 0.000 0.285 453 M C 0.329 176.550 176.300 -0.131 0.000 1.119 453 M CA -0.345 54.905 55.300 -0.083 0.000 0.953 453 M CB 1.854 34.413 32.600 -0.067 0.000 1.701 453 M HN -0.117 nan 8.290 nan 0.000 0.479 454 A N 1.585 124.317 122.820 -0.148 0.000 2.066 454 A HA 0.094 4.413 4.320 -0.002 0.000 0.218 454 A C 0.766 178.180 177.584 -0.284 0.000 1.157 454 A CA 0.870 52.797 52.037 -0.183 0.000 0.670 454 A CB -0.712 18.188 19.000 -0.167 0.000 0.804 454 A HN 1.069 nan 8.150 nan 0.000 0.453 455 C N -0.131 118.936 119.300 -0.388 0.000 3.896 455 C HA -0.165 4.293 4.460 -0.002 0.000 0.300 455 C C 1.840 176.491 174.990 -0.566 0.000 1.322 455 C CA 0.790 59.332 59.018 -0.793 0.000 2.130 455 C CB -2.847 24.321 27.740 -0.954 0.000 1.363 455 C HN 0.813 nan 8.230 nan 0.000 0.642 456 R N -0.514 119.717 120.500 -0.449 0.000 2.189 456 R HA -0.038 4.301 4.340 -0.002 0.000 0.223 456 R C 0.838 176.859 176.300 -0.465 0.000 1.092 456 R CA 1.736 57.527 56.100 -0.514 0.000 0.989 456 R CB -0.270 29.608 30.300 -0.703 0.000 0.876 456 R HN 0.532 nan 8.270 nan 0.000 0.457 457 F N 2.136 122.159 119.950 0.121 0.000 2.684 457 F HA 0.250 4.776 4.527 -0.002 0.000 0.298 457 F C 0.440 176.411 175.800 0.284 0.000 1.120 457 F CA -1.025 57.096 58.000 0.203 0.000 1.332 457 F CB 0.132 39.257 39.000 0.208 0.000 0.986 457 F HN -0.026 nan 8.300 nan 0.000 0.524 458 S N 0.101 115.924 115.700 0.206 0.000 2.560 458 S HA 0.035 4.504 4.470 -0.002 0.000 0.284 458 S C 0.199 174.997 174.600 0.331 0.000 1.327 458 S CA -0.445 57.880 58.200 0.209 0.000 1.055 458 S CB 0.751 63.874 63.200 -0.129 0.000 0.868 458 S HN 0.342 nan 8.310 nan 0.000 0.506 459 N N 2.875 121.880 118.700 0.508 0.000 2.886 459 N HA 0.373 5.111 4.740 -0.002 0.000 0.285 459 N C -2.711 172.868 175.510 0.116 0.000 1.706 459 N CA -1.892 51.293 53.050 0.224 0.000 0.904 459 N CB 0.513 39.084 38.487 0.139 0.000 1.224 459 N HN 0.512 nan 8.380 nan 0.000 0.488 460 P HA 0.315 nan 4.420 nan 0.000 0.271 460 P C -2.530 174.775 177.300 0.008 0.000 1.218 460 P CA -0.844 62.288 63.100 0.054 0.000 0.780 460 P CB -0.024 31.699 31.700 0.039 0.000 0.901 461 P HA 0.115 nan 4.420 nan 0.000 0.271 461 P C -0.567 176.717 177.300 -0.027 0.000 1.218 461 P CA -0.103 62.980 63.100 -0.029 0.000 0.780 461 P CB 0.299 31.984 31.700 -0.024 0.000 0.901 462 V N 2.877 122.766 119.914 -0.042 0.000 2.509 462 V HA 0.172 4.291 4.120 -0.002 0.000 0.284 462 V C 0.245 176.321 176.094 -0.030 0.000 1.047 462 V CA -0.398 61.881 62.300 -0.035 0.000 0.952 462 V CB 1.122 32.918 31.823 -0.045 0.000 0.988 462 V HN 0.499 nan 8.190 nan 0.000 0.469 463 D N 3.325 123.712 120.400 -0.021 0.000 2.225 463 D HA 0.540 5.178 4.640 -0.002 0.000 0.248 463 D C -0.334 175.955 176.300 -0.017 0.000 1.096 463 D CA 0.168 54.158 54.000 -0.017 0.000 0.863 463 D CB 2.028 42.821 40.800 -0.011 0.000 1.156 463 D HN 0.465 nan 8.370 nan 0.000 0.450 464 V N -0.877 119.027 119.914 -0.016 0.000 3.087 464 V HA 0.493 4.611 4.120 -0.002 0.000 0.306 464 V C -0.178 175.912 176.094 -0.007 0.000 1.187 464 V CA -1.214 61.077 62.300 -0.014 0.000 0.999 464 V CB 1.929 33.738 31.823 -0.022 0.000 1.049 464 V HN 0.245 nan 8.190 nan 0.000 0.431 465 K N 1.587 121.985 120.400 -0.002 0.000 2.120 465 K HA 0.688 5.007 4.320 -0.002 0.000 0.245 465 K C 0.754 177.361 176.600 0.011 0.000 1.024 465 K CA 0.068 56.358 56.287 0.005 0.000 0.906 465 K CB 0.682 33.187 32.500 0.008 0.000 1.051 465 K HN 1.032 nan 8.250 nan 0.000 0.491 466 A N 1.658 124.489 122.820 0.019 0.000 2.810 466 A HA 0.004 4.322 4.320 -0.002 0.000 0.247 466 A C -0.600 177.014 177.584 0.050 0.000 1.576 466 A CA 0.145 52.201 52.037 0.031 0.000 1.294 466 A CB -1.085 17.931 19.000 0.027 0.000 0.976 466 A HN 0.654 nan 8.150 nan 0.000 0.631 467 D N -1.346 119.084 120.400 0.049 0.000 2.344 467 D HA 0.419 5.057 4.640 -0.002 0.000 0.239 467 D C 0.624 176.982 176.300 0.097 0.000 1.064 467 D CA -0.636 53.409 54.000 0.074 0.000 0.829 467 D CB 0.456 41.284 40.800 0.047 0.000 1.129 467 D HN 0.168 nan 8.370 nan 0.000 0.506 468 F N 3.535 123.487 119.950 0.003 0.000 2.069 468 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 468 F C 2.022 177.826 175.800 0.007 0.000 1.113 468 F CA 2.313 60.316 58.000 0.005 0.000 1.214 468 F CB -0.377 38.626 39.000 0.005 0.000 0.978 468 F HN 0.515 nan 8.300 nan 0.000 0.474 469 G N -0.482 108.346 108.800 0.046 0.000 2.418 469 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.217 469 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.217 469 G C 1.796 176.635 174.900 -0.102 0.000 1.158 469 G CA 0.879 45.947 45.100 -0.052 0.000 0.771 469 G HN 0.652 nan 8.290 nan 0.000 0.545 470 A N 0.079 122.867 122.820 -0.054 0.000 1.898 470 A HA 0.097 4.415 4.320 -0.002 0.000 0.216 470 A C 2.598 180.132 177.584 -0.083 0.000 1.181 470 A CA 1.785 53.792 52.037 -0.050 0.000 0.620 470 A CB -0.607 18.381 19.000 -0.019 0.000 0.819 470 A HN 0.255 nan 8.150 nan 0.000 0.442 471 V N -0.060 119.785 119.914 -0.115 0.000 2.407 471 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 471 V C 2.672 178.657 176.094 -0.182 0.000 1.055 471 V CA 1.906 64.128 62.300 -0.130 0.000 1.049 471 V CB -0.628 31.126 31.823 -0.115 0.000 0.662 471 V HN 0.499 nan 8.190 nan 0.000 0.455 472 M N -0.484 118.930 119.600 -0.311 0.000 2.132 472 M HA -0.136 4.342 4.480 -0.002 0.000 0.263 472 M C 2.011 178.221 176.300 -0.150 0.000 1.065 472 M CA 1.609 56.726 55.300 -0.304 0.000 1.122 472 M CB -1.177 31.127 32.600 -0.494 0.000 1.365 472 M HN 0.353 nan 8.290 nan 0.000 0.411 473 D N 0.158 120.488 120.400 -0.117 0.000 2.144 473 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 473 D C 2.196 178.477 176.300 -0.032 0.000 0.984 473 D CA 1.029 54.994 54.000 -0.058 0.000 0.834 473 D CB -0.223 40.551 40.800 -0.043 0.000 0.955 473 D HN 0.153 nan 8.370 nan 0.000 0.465 474 V N 0.892 120.785 119.914 -0.036 0.000 2.307 474 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 474 V C 2.646 178.752 176.094 0.020 0.000 1.045 474 V CA 1.054 63.347 62.300 -0.012 0.000 1.024 474 V CB -0.428 31.377 31.823 -0.030 0.000 0.651 474 V HN 0.181 nan 8.190 nan 0.000 0.449 475 L N -0.577 120.646 121.223 0.001 0.000 2.046 475 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 475 L C 2.627 179.540 176.870 0.073 0.000 1.077 475 L CA 1.643 56.514 54.840 0.052 0.000 0.747 475 L CB -0.552 41.509 42.059 0.004 0.000 0.896 475 L HN 0.277 nan 8.230 nan 0.000 0.432 476 K N -0.104 120.305 120.400 0.017 0.000 2.032 476 K HA -0.183 4.135 4.320 -0.002 0.000 0.209 476 K C 2.307 178.921 176.600 0.023 0.000 1.048 476 K CA 1.915 58.208 56.287 0.009 0.000 0.927 476 K CB -0.213 32.279 32.500 -0.012 0.000 0.712 476 K HN 0.398 nan 8.250 nan 0.000 0.441 477 S N 0.060 115.784 115.700 0.040 0.000 2.402 477 S HA -0.182 4.287 4.470 -0.002 0.000 0.229 477 S C 1.983 176.632 174.600 0.082 0.000 1.021 477 S CA 0.813 59.041 58.200 0.047 0.000 0.974 477 S CB -0.531 62.696 63.200 0.045 0.000 0.800 477 S HN 0.383 nan 8.310 nan 0.000 0.484 478 Y N 2.331 122.624 120.300 -0.011 0.000 2.220 478 Y HA 0.227 4.776 4.550 -0.002 0.000 0.291 478 Y C 1.853 177.751 175.900 -0.004 0.000 1.129 478 Y CA 0.914 59.011 58.100 -0.004 0.000 1.161 478 Y CB -0.396 38.061 38.460 -0.005 0.000 0.997 478 Y HN 0.190 nan 8.280 nan 0.000 0.522 479 L N -0.588 120.572 121.223 -0.106 0.000 2.313 479 L HA 0.041 4.380 4.340 -0.002 0.000 0.214 479 L C 1.819 178.601 176.870 -0.146 0.000 1.119 479 L CA 0.828 55.558 54.840 -0.183 0.000 0.809 479 L CB -0.526 41.505 42.059 -0.046 0.000 0.933 479 L HN 0.344 nan 8.230 nan 0.000 0.449 480 G N -1.629 107.115 108.800 -0.092 0.000 3.782 480 G HA2 0.239 4.198 3.960 -0.002 0.000 0.288 480 G HA3 0.239 4.198 3.960 -0.002 0.000 0.288 480 G C 0.651 175.507 174.900 -0.074 0.000 1.300 480 G CA -0.028 45.031 45.100 -0.068 0.000 1.261 480 G HN 0.196 nan 8.290 nan 0.000 0.591 481 S N -1.684 113.942 115.700 -0.123 0.000 2.692 481 S HA 0.379 4.848 4.470 -0.002 0.000 0.269 481 S C 0.885 175.416 174.600 -0.114 0.000 1.080 481 S CA 0.498 58.637 58.200 -0.102 0.000 1.058 481 S CB 0.248 63.392 63.200 -0.093 0.000 0.982 481 S HN 0.965 nan 8.310 nan 0.000 0.534 482 N N 0.000 118.606 118.700 -0.157 0.000 1.763 482 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 482 N CA 0.000 nan 53.050 nan 0.000 0.885 482 N CB 0.000 nan 38.487 nan 0.000 1.341 482 N HN 0.000 nan 8.380 nan 0.000 0.667