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 2bjr_1_A DATA FIRST_RESID 6 DATA SEQUENCE AKEDTWAFGP IGSPFPDNPV KALGQQNXYV ALWYKNGRPX HGRAWNNGGV DATA SEQUENCE IECSFPYNKS ELTGVKDLGG QIQVLQYKGN HLSLGYWYNW IKYSDRFDKX DATA SEQUENCE DKGAEXLRCG DSFPILWSER PGGALLGYAD NKTEIARFSH DGKVDEVSGS DATA SEQUENCE ALANXLIIAR ELKGGPPYCE CEECKSEPPK PIVRVTLNEW ADFRCGDPWP DATA SEQUENCE TVGTPVRALG RSLDTLPGEN PDQYVALWYQ SGEPVXGRIW NDGGKIAACF DATA SEQUENCE GWGGHEYRQK IGSIQILYEL PEAIRGFDYD WKPFPEAAQF GAKEWIPVHV DATA SEQUENCE DHHKGNISPA VLIVDGKEIL GKADIRNERA TIGYGGTEKV LVGPAVHSCX DATA SEQUENCE VLCRKAKPGC TID 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.665 177.584 0.134 0.000 1.274 6 A CA 0.000 52.123 52.037 0.143 0.000 0.836 6 A CB 0.000 19.083 19.000 0.139 0.000 0.831 7 K N 1.484 122.005 120.400 0.201 0.000 2.230 7 K HA 0.239 4.562 4.320 0.005 0.000 0.253 7 K C 0.065 176.740 176.600 0.124 0.000 1.008 7 K CA -0.049 56.343 56.287 0.175 0.000 0.910 7 K CB 0.732 33.351 32.500 0.198 0.000 0.994 7 K HN 0.786 nan 8.250 nan 0.000 0.495 8 E N 1.202 121.449 120.200 0.078 0.000 2.371 8 E HA 0.025 4.377 4.350 0.005 0.000 0.257 8 E C -0.533 176.082 176.600 0.024 0.000 1.134 8 E CA -0.498 55.914 56.400 0.020 0.000 0.919 8 E CB 0.580 30.326 29.700 0.075 0.000 1.025 8 E HN 0.340 nan 8.360 nan 0.000 0.438 9 D N 1.353 121.738 120.400 -0.025 0.000 2.472 9 D HA -0.005 4.638 4.640 0.005 0.000 0.237 9 D C -0.442 175.902 176.300 0.074 0.000 1.141 9 D CA 0.721 54.735 54.000 0.023 0.000 0.875 9 D CB 0.664 41.487 40.800 0.038 0.000 1.192 9 D HN 0.187 nan 8.370 nan 0.000 0.450 10 T N 2.232 116.803 114.554 0.029 0.000 2.749 10 T HA 0.228 4.580 4.350 0.005 0.000 0.287 10 T C -0.367 174.267 174.700 -0.109 0.000 0.970 10 T CA -0.525 61.605 62.100 0.049 0.000 0.980 10 T CB 0.318 69.236 68.868 0.084 0.000 0.924 10 T HN 0.224 nan 8.240 nan 0.000 0.456 11 W N 3.090 124.506 121.300 0.193 0.000 2.282 11 W HA 0.614 5.276 4.660 0.004 0.000 0.322 11 W C 0.405 177.035 176.519 0.185 0.000 1.011 11 W CA -0.836 56.630 57.345 0.201 0.000 1.392 11 W CB 0.428 30.010 29.460 0.203 0.000 1.215 11 W HN 0.721 nan 8.180 nan 0.000 0.394 12 A N 3.455 126.466 122.820 0.319 0.000 2.351 12 A HA 0.390 4.712 4.320 0.005 0.000 0.257 12 A C -0.726 177.036 177.584 0.296 0.000 1.087 12 A CA -0.587 51.611 52.037 0.268 0.000 0.798 12 A CB 0.225 19.342 19.000 0.194 0.000 1.033 12 A HN 0.518 nan 8.150 nan 0.000 0.488 13 F N 1.794 121.811 119.950 0.112 0.000 2.578 13 F HA 0.430 4.959 4.527 0.004 0.000 0.381 13 F C 0.883 176.710 175.800 0.045 0.000 1.069 13 F CA 0.315 58.359 58.000 0.075 0.000 1.231 13 F CB 0.431 39.458 39.000 0.046 0.000 1.086 13 F HN 0.442 nan 8.300 nan 0.000 0.564 14 G N 7.366 115.891 108.800 -0.458 0.000 4.465 14 G HA2 0.324 4.287 3.960 0.005 0.000 0.330 14 G HA3 0.324 4.287 3.960 0.005 0.000 0.330 14 G C -3.139 171.401 174.900 -0.600 0.000 1.475 14 G CA -1.242 43.575 45.100 -0.472 0.000 0.955 14 G HN 0.457 nan 8.290 nan 0.000 0.516 15 P HA 0.171 nan 4.420 nan 0.000 0.271 15 P C 0.599 177.678 177.300 -0.368 0.000 1.233 15 P CA -0.073 62.692 63.100 -0.558 0.000 0.764 15 P CB 1.227 32.615 31.700 -0.521 0.000 0.825 16 I N 2.550 122.956 120.570 -0.274 0.000 2.752 16 I HA 0.058 4.231 4.170 0.005 0.000 0.289 16 I C 1.708 177.693 176.117 -0.220 0.000 1.197 16 I CA 1.192 62.337 61.300 -0.258 0.000 1.432 16 I CB -0.496 37.382 38.000 -0.203 0.000 1.359 16 I HN 0.711 nan 8.210 nan 0.000 0.571 17 G N 3.622 112.278 108.800 -0.241 0.000 2.179 17 G HA2 -0.239 3.724 3.960 0.005 0.000 0.260 17 G HA3 -0.239 3.724 3.960 0.005 0.000 0.260 17 G C 0.230 175.044 174.900 -0.144 0.000 0.977 17 G CA 0.189 45.184 45.100 -0.174 0.000 0.641 17 G HN 0.582 nan 8.290 nan 0.000 0.533 18 S N 0.719 116.307 115.700 -0.187 0.000 2.648 18 S HA 0.758 5.230 4.470 0.005 0.000 0.305 18 S C -2.533 171.964 174.600 -0.171 0.000 1.094 18 S CA -1.190 56.927 58.200 -0.139 0.000 0.983 18 S CB 2.454 65.575 63.200 -0.132 0.000 1.101 18 S HN 0.104 nan 8.310 nan 0.000 0.514 19 P HA 0.159 nan 4.420 nan 0.000 0.269 19 P C -0.617 176.635 177.300 -0.079 0.000 1.217 19 P CA -0.147 62.946 63.100 -0.012 0.000 0.783 19 P CB 0.183 31.927 31.700 0.073 0.000 0.898 20 F N 2.119 122.000 119.950 -0.114 0.000 2.545 20 F HA 0.140 4.670 4.527 0.005 0.000 0.348 20 F C -1.090 174.658 175.800 -0.087 0.000 1.163 20 F CA -1.076 56.832 58.000 -0.152 0.000 1.331 20 F CB -0.819 38.029 39.000 -0.253 0.000 1.138 20 F HN 0.282 nan 8.300 nan 0.000 0.602 21 P HA 0.001 nan 4.420 nan 0.000 0.273 21 P C -0.848 176.510 177.300 0.096 0.000 1.250 21 P CA -0.395 62.765 63.100 0.100 0.000 0.793 21 P CB 0.511 32.275 31.700 0.107 0.000 1.011 22 D N 0.750 121.192 120.400 0.070 0.000 2.472 22 D HA -0.038 4.605 4.640 0.005 0.000 0.237 22 D C 0.684 176.999 176.300 0.023 0.000 1.141 22 D CA 0.687 54.701 54.000 0.024 0.000 0.875 22 D CB -0.481 40.332 40.800 0.021 0.000 1.192 22 D HN 0.341 nan 8.370 nan 0.000 0.450 23 N N 0.393 119.075 118.700 -0.031 0.000 2.705 23 N HA -0.124 4.619 4.740 0.005 0.000 0.255 23 N C -2.380 173.193 175.510 0.106 0.000 1.008 23 N CA 0.259 53.318 53.050 0.014 0.000 0.742 23 N CB -0.903 37.601 38.487 0.027 0.000 0.906 23 N HN 0.371 nan 8.380 nan 0.000 0.541 24 P HA 0.130 nan 4.420 nan 0.000 0.274 24 P C 0.101 177.578 177.300 0.295 0.000 1.231 24 P CA -0.246 62.968 63.100 0.189 0.000 0.790 24 P CB 1.081 32.822 31.700 0.069 0.000 0.951 25 V N 3.953 124.061 119.914 0.323 0.000 2.406 25 V HA 0.149 4.272 4.120 0.005 0.000 0.272 25 V C 0.971 177.265 176.094 0.332 0.000 1.043 25 V CA -0.386 62.102 62.300 0.312 0.000 0.915 25 V CB 0.338 32.309 31.823 0.246 0.000 0.988 25 V HN 0.463 nan 8.190 nan 0.000 0.466 26 K N 3.441 123.963 120.400 0.202 0.000 2.237 26 K HA 0.561 4.883 4.320 0.005 0.000 0.270 26 K C 0.420 177.064 176.600 0.075 0.000 1.015 26 K CA -0.267 55.991 56.287 -0.048 0.000 0.949 26 K CB 0.896 33.273 32.500 -0.205 0.000 0.976 26 K HN 0.788 nan 8.250 nan 0.000 0.472 27 A N 2.860 125.656 122.820 -0.041 0.000 2.546 27 A HA -0.013 4.309 4.320 0.005 0.000 0.243 27 A C -0.012 177.268 177.584 -0.507 0.000 1.063 27 A CA -0.346 51.556 52.037 -0.226 0.000 0.757 27 A CB -0.113 18.780 19.000 -0.179 0.000 0.991 27 A HN 0.658 nan 8.150 nan 0.000 0.503 28 L N 3.225 123.767 121.223 -1.134 0.000 2.559 28 L HA 0.394 4.737 4.340 0.005 0.000 0.274 28 L C 1.391 177.984 176.870 -0.461 0.000 1.205 28 L CA 2.079 56.408 54.840 -0.852 0.000 0.907 28 L CB 0.035 41.359 42.059 -1.226 0.000 1.153 28 L HN 1.596 nan 8.230 nan 0.000 0.490 29 G N 2.243 110.886 108.800 -0.263 0.000 2.179 29 G HA2 -0.222 3.741 3.960 0.005 0.000 0.260 29 G HA3 -0.222 3.741 3.960 0.005 0.000 0.260 29 G C 0.205 175.001 174.900 -0.174 0.000 0.977 29 G CA 0.264 45.258 45.100 -0.176 0.000 0.641 29 G HN 0.643 nan 8.290 nan 0.000 0.533 30 Q N -0.519 119.150 119.800 -0.219 0.000 2.245 30 Q HA 0.574 4.917 4.340 0.005 0.000 0.256 30 Q C 0.881 176.739 176.000 -0.235 0.000 0.942 30 Q CA -0.680 54.990 55.803 -0.223 0.000 0.896 30 Q CB 1.662 30.251 28.738 -0.248 0.000 1.272 30 Q HN 0.286 nan 8.270 nan 0.000 0.442 31 Q N 1.326 120.995 119.800 -0.218 0.000 2.137 31 Q HA -0.028 4.315 4.340 0.005 0.000 0.198 31 Q C -0.051 175.777 176.000 -0.285 0.000 0.960 31 Q CA 1.402 57.065 55.803 -0.233 0.000 0.847 31 Q CB 0.431 29.061 28.738 -0.181 0.000 0.915 31 Q HN 0.614 nan 8.270 nan 0.000 0.448 35 V N 2.540 122.711 119.914 0.429 0.000 2.521 35 V HA 0.641 4.763 4.120 0.005 0.000 0.286 35 V C 0.302 176.712 176.094 0.527 0.000 1.034 35 V CA 0.306 62.861 62.300 0.425 0.000 1.045 35 V CB 0.275 32.305 31.823 0.346 0.000 0.974 35 V HN 0.808 nan 8.190 nan 0.000 0.480 36 A N 5.498 128.633 122.820 0.526 0.000 2.469 36 A HA 0.974 5.297 4.320 0.005 0.000 0.299 36 A C -1.337 176.611 177.584 0.608 0.000 1.098 36 A CA -0.671 51.700 52.037 0.556 0.000 0.737 36 A CB 1.884 21.114 19.000 0.383 0.000 1.312 36 A HN 0.839 nan 8.150 nan 0.000 0.414 37 L N 0.039 121.568 121.223 0.509 0.000 2.455 37 L HA 0.899 5.242 4.340 0.005 0.000 0.264 37 L C -1.604 175.240 176.870 -0.044 0.000 0.968 37 L CA -0.110 54.750 54.840 0.033 0.000 0.827 37 L CB 1.834 43.565 42.059 -0.546 0.000 1.317 37 L HN 0.897 nan 8.230 nan 0.000 0.407 38 W N 4.125 125.018 121.300 -0.678 0.000 3.062 38 W HA 0.677 5.340 4.660 0.004 0.000 0.336 38 W C -2.033 174.032 176.519 -0.757 0.000 1.224 38 W CA -0.737 56.144 57.345 -0.773 0.000 1.159 38 W CB 1.495 30.073 29.460 -1.469 0.000 1.454 38 W HN 0.418 nan 8.180 nan 0.000 0.569 39 Y N 2.885 122.453 120.300 -1.219 0.000 2.477 39 Y HA 0.471 5.024 4.550 0.004 0.000 0.347 39 Y C -0.516 174.410 175.900 -1.623 0.000 0.981 39 Y CA -1.097 56.348 58.100 -1.092 0.000 1.033 39 Y CB 2.415 40.468 38.460 -0.680 0.000 1.245 39 Y HN 0.167 nan 8.280 nan 0.000 0.455 40 K N 3.013 122.783 120.400 -1.050 0.000 2.545 40 K HA 0.420 4.743 4.320 0.005 0.000 0.252 40 K C -0.715 175.620 176.600 -0.441 0.000 0.948 40 K CA -0.478 55.252 56.287 -0.930 0.000 0.827 40 K CB 0.353 32.200 32.500 -1.088 0.000 1.128 40 K HN 0.614 nan 8.250 nan 0.000 0.429 41 N N 3.576 122.087 118.700 -0.315 0.000 2.738 41 N HA -0.204 4.539 4.740 0.005 0.000 0.249 41 N C 0.465 175.887 175.510 -0.148 0.000 1.047 41 N CA 1.561 54.503 53.050 -0.179 0.000 0.707 41 N CB -1.333 37.087 38.487 -0.113 0.000 0.937 41 N HN 1.115 nan 8.380 nan 0.000 0.545 42 G N -0.593 108.112 108.800 -0.158 0.000 2.184 42 G HA2 -0.390 3.573 3.960 0.005 0.000 0.264 42 G HA3 -0.390 3.573 3.960 0.005 0.000 0.264 42 G C 0.077 174.971 174.900 -0.009 0.000 0.975 42 G CA 0.740 45.784 45.100 -0.093 0.000 0.642 42 G HN 0.740 nan 8.290 nan 0.000 0.536 43 R N 1.362 121.804 120.500 -0.096 0.000 2.255 43 R HA 0.548 4.890 4.340 0.005 0.000 0.326 43 R C -2.080 173.995 176.300 -0.376 0.000 0.986 43 R CA -1.796 54.212 56.100 -0.154 0.000 0.847 43 R CB 1.781 31.996 30.300 -0.143 0.000 1.111 43 R HN 0.174 nan 8.270 nan 0.000 0.452 47 G N -0.197 108.745 108.800 0.237 0.000 2.677 47 G HA2 0.567 4.530 3.960 0.005 0.000 0.283 47 G HA3 0.567 4.530 3.960 0.005 0.000 0.283 47 G C -1.578 173.224 174.900 -0.162 0.000 1.221 47 G CA -1.005 43.939 45.100 -0.260 0.000 0.851 47 G HN 0.684 nan 8.290 nan 0.000 0.504 48 R N -1.020 119.290 120.500 -0.316 0.000 2.725 48 R HA 0.834 5.177 4.340 0.005 0.000 0.277 48 R C -0.955 175.403 176.300 0.098 0.000 0.987 48 R CA -0.565 55.556 56.100 0.036 0.000 0.901 48 R CB 1.953 32.334 30.300 0.136 0.000 1.207 48 R HN 1.130 nan 8.270 nan 0.000 0.463 49 A N 2.014 125.010 122.820 0.294 0.000 2.384 49 A HA 0.865 5.188 4.320 0.005 0.000 0.312 49 A C -1.702 176.256 177.584 0.622 0.000 1.113 49 A CA -0.839 51.367 52.037 0.282 0.000 0.779 49 A CB 0.990 20.121 19.000 0.218 0.000 1.307 49 A HN 0.871 nan 8.150 nan 0.000 0.436 50 W N 0.592 122.077 121.300 0.308 0.000 3.137 50 W HA 0.608 5.271 4.660 0.005 0.000 0.324 50 W C -1.130 175.539 176.519 0.249 0.000 1.253 50 W CA -0.804 56.703 57.345 0.269 0.000 1.183 50 W CB 0.954 30.406 29.460 -0.014 0.000 1.424 50 W HN 0.570 nan 8.180 nan 0.000 0.566 51 N N 2.552 121.430 118.700 0.295 0.000 2.430 51 N HA 0.196 4.939 4.740 0.005 0.000 0.265 51 N C -1.406 174.102 175.510 -0.002 0.000 1.100 51 N CA 0.070 53.206 53.050 0.143 0.000 0.961 51 N CB 0.732 39.262 38.487 0.072 0.000 1.075 51 N HN 0.595 nan 8.380 nan 0.000 0.478 52 N N 1.931 120.579 118.700 -0.087 0.000 2.461 52 N HA 0.373 5.116 4.740 0.005 0.000 0.284 52 N C 0.188 175.523 175.510 -0.293 0.000 1.049 52 N CA 0.270 53.224 53.050 -0.159 0.000 0.889 52 N CB 0.933 39.383 38.487 -0.062 0.000 1.365 52 N HN 0.682 nan 8.380 nan 0.000 0.499 53 G N 2.290 110.737 108.800 -0.588 0.000 2.225 53 G HA2 -0.124 3.839 3.960 0.005 0.000 0.267 53 G HA3 -0.124 3.839 3.960 0.005 0.000 0.267 53 G C 0.915 175.667 174.900 -0.246 0.000 1.024 53 G CA 0.791 45.453 45.100 -0.730 0.000 0.784 53 G HN 1.724 nan 8.290 nan 0.000 0.507 54 G N -3.241 105.499 108.800 -0.100 0.000 2.175 54 G HA2 0.130 4.093 3.960 0.005 0.000 0.244 54 G HA3 0.130 4.093 3.960 0.005 0.000 0.244 54 G C 0.867 175.858 174.900 0.153 0.000 0.982 54 G CA 1.331 46.602 45.100 0.284 0.000 0.641 54 G HN 2.381 nan 8.290 nan 0.000 0.527 55 V N -2.117 117.809 119.914 0.020 0.000 3.102 55 V HA 0.827 4.949 4.120 0.005 0.000 0.312 55 V C 0.687 176.654 176.094 -0.212 0.000 1.135 55 V CA -1.886 60.365 62.300 -0.082 0.000 1.022 55 V CB 1.836 33.593 31.823 -0.110 0.000 1.056 55 V HN 0.344 nan 8.190 nan 0.000 0.436 56 I N 2.064 122.361 120.570 -0.455 0.000 2.533 56 I HA 0.291 4.464 4.170 0.005 0.000 0.284 56 I C 0.547 176.326 176.117 -0.563 0.000 1.109 56 I CA 0.601 61.490 61.300 -0.685 0.000 1.412 56 I CB 0.193 37.693 38.000 -0.834 0.000 1.396 56 I HN 0.745 nan 8.210 nan 0.000 0.543 57 E N 5.472 125.201 120.200 -0.784 0.000 2.263 57 E HA 0.689 5.042 4.350 0.005 0.000 0.264 57 E C -1.163 174.663 176.600 -1.290 0.000 0.923 57 E CA -0.710 55.059 56.400 -1.051 0.000 0.802 57 E CB 2.426 31.332 29.700 -1.323 0.000 1.228 57 E HN 0.758 nan 8.360 nan 0.000 0.417 58 C N -0.934 117.753 119.300 -1.021 0.000 3.321 58 C HA 0.835 5.298 4.460 0.005 0.000 0.329 58 C C -0.783 174.114 174.990 -0.156 0.000 1.394 58 C CA -0.911 57.782 59.018 -0.543 0.000 1.291 58 C CB 1.233 28.862 27.740 -0.186 0.000 1.606 58 C HN 0.583 nan 8.230 nan 0.000 0.463 59 S N 0.177 115.844 115.700 -0.054 0.000 2.614 59 S HA 0.856 5.328 4.470 0.005 0.000 0.275 59 S C -1.729 172.659 174.600 -0.353 0.000 1.161 59 S CA -0.249 57.958 58.200 0.011 0.000 0.969 59 S CB 0.677 64.022 63.200 0.243 0.000 1.059 59 S HN 0.676 nan 8.310 nan 0.000 0.482 60 F N 4.118 124.071 119.950 0.005 0.000 2.578 60 F HA 0.572 5.101 4.527 0.004 0.000 0.311 60 F C -2.389 173.461 175.800 0.083 0.000 1.094 60 F CA -1.874 56.141 58.000 0.025 0.000 0.923 60 F CB 2.478 41.410 39.000 -0.113 0.000 1.230 60 F HN 0.301 nan 8.300 nan 0.000 0.450 61 P HA 0.240 nan 4.420 nan 0.000 0.293 61 P C -1.602 175.949 177.300 0.419 0.000 1.313 61 P CA -0.188 63.095 63.100 0.305 0.000 0.787 61 P CB 1.018 32.875 31.700 0.261 0.000 0.910 62 Y N 3.304 123.707 120.300 0.172 0.000 2.521 62 Y HA 0.330 4.883 4.550 0.005 0.000 0.332 62 Y C 0.262 176.231 175.900 0.115 0.000 1.121 62 Y CA -0.708 57.497 58.100 0.174 0.000 1.037 62 Y CB 1.445 40.045 38.460 0.235 0.000 1.330 62 Y HN 0.415 nan 8.280 nan 0.000 0.452 63 N N 3.874 122.166 118.700 -0.680 0.000 2.727 63 N HA -0.270 4.472 4.740 0.005 0.000 0.249 63 N C 0.111 175.516 175.510 -0.175 0.000 1.048 63 N CA 1.691 54.434 53.050 -0.512 0.000 0.714 63 N CB -0.740 37.417 38.487 -0.550 0.000 0.959 63 N HN 0.851 nan 8.380 nan 0.000 0.544 64 K N -1.788 118.555 120.400 -0.095 0.000 3.020 64 K HA -0.257 4.066 4.320 0.005 0.000 0.266 64 K C -1.069 175.527 176.600 -0.006 0.000 1.067 64 K CA 1.387 57.656 56.287 -0.030 0.000 0.780 64 K CB -1.348 31.129 32.500 -0.039 0.000 1.220 64 K HN 0.491 nan 8.250 nan 0.000 0.483 65 S N -0.205 115.507 115.700 0.020 0.000 2.634 65 S HA 0.256 4.729 4.470 0.005 0.000 0.296 65 S C -1.027 173.614 174.600 0.068 0.000 1.104 65 S CA -0.986 57.233 58.200 0.033 0.000 0.920 65 S CB 1.921 65.143 63.200 0.038 0.000 1.111 65 S HN 0.324 nan 8.310 nan 0.000 0.493 66 E N 2.001 122.227 120.200 0.045 0.000 2.130 66 E HA 0.330 4.682 4.350 0.005 0.000 0.284 66 E C -1.214 175.418 176.600 0.054 0.000 1.018 66 E CA -0.356 56.081 56.400 0.062 0.000 0.817 66 E CB 0.359 30.081 29.700 0.035 0.000 1.078 66 E HN 0.440 nan 8.360 nan 0.000 0.396 67 L N 5.002 126.255 121.223 0.051 0.000 2.282 67 L HA 0.301 4.644 4.340 0.005 0.000 0.288 67 L C 0.929 177.777 176.870 -0.035 0.000 1.033 67 L CA -0.242 54.576 54.840 -0.036 0.000 0.807 67 L CB 1.436 43.380 42.059 -0.191 0.000 1.209 67 L HN 0.776 nan 8.230 nan 0.000 0.423 68 T N -2.153 112.375 114.554 -0.043 0.000 3.010 68 T HA 0.120 4.473 4.350 0.005 0.000 0.253 68 T C 0.836 175.482 174.700 -0.090 0.000 0.939 68 T CA 0.256 62.336 62.100 -0.034 0.000 0.910 68 T CB 0.348 69.243 68.868 0.045 0.000 1.226 68 T HN 0.528 nan 8.240 nan 0.000 0.508 69 G N 1.388 110.139 108.800 -0.081 0.000 2.527 69 G HA2 0.417 4.380 3.960 0.005 0.000 0.248 69 G HA3 0.417 4.380 3.960 0.005 0.000 0.248 69 G C 1.093 175.928 174.900 -0.109 0.000 1.231 69 G CA -0.195 44.856 45.100 -0.082 0.000 0.838 69 G HN 0.120 nan 8.290 nan 0.000 0.570 70 V N 1.506 121.364 119.914 -0.094 0.000 2.370 70 V HA -0.255 3.867 4.120 0.005 0.000 0.252 70 V C 2.866 178.933 176.094 -0.044 0.000 1.068 70 V CA 2.398 64.656 62.300 -0.071 0.000 1.061 70 V CB -0.447 31.341 31.823 -0.057 0.000 0.656 70 V HN 0.799 nan 8.190 nan 0.000 0.455 71 K N -0.708 119.670 120.400 -0.035 0.000 2.155 71 K HA -0.136 4.187 4.320 0.005 0.000 0.203 71 K C 1.860 178.453 176.600 -0.012 0.000 1.052 71 K CA 1.408 57.686 56.287 -0.014 0.000 0.948 71 K CB -0.223 32.273 32.500 -0.007 0.000 0.728 71 K HN 0.503 nan 8.250 nan 0.000 0.448 72 D N 0.759 121.131 120.400 -0.045 0.000 2.097 72 D HA -0.101 4.541 4.640 0.005 0.000 0.197 72 D C 1.729 177.967 176.300 -0.103 0.000 0.984 72 D CA 1.178 55.138 54.000 -0.067 0.000 0.826 72 D CB 0.105 40.833 40.800 -0.119 0.000 0.973 72 D HN 0.153 nan 8.370 nan 0.000 0.460 73 L N -0.712 120.406 121.223 -0.175 0.000 2.638 73 L HA 0.301 4.644 4.340 0.005 0.000 0.232 73 L C 1.189 178.141 176.870 0.137 0.000 1.099 73 L CA 0.087 54.776 54.840 -0.252 0.000 0.883 73 L CB 0.279 41.988 42.059 -0.584 0.000 1.136 73 L HN 0.065 nan 8.230 nan 0.000 0.492 74 G N 0.002 108.838 108.800 0.061 0.000 2.760 74 G HA2 -0.208 3.755 3.960 0.005 0.000 0.246 74 G HA3 -0.208 3.755 3.960 0.005 0.000 0.246 74 G C 0.595 175.509 174.900 0.024 0.000 1.359 74 G CA -0.387 44.754 45.100 0.068 0.000 0.861 74 G HN 0.201 nan 8.290 nan 0.000 0.541 75 G N -0.536 108.280 108.800 0.027 0.000 2.572 75 G HA2 0.394 4.357 3.960 0.005 0.000 0.216 75 G HA3 0.394 4.357 3.960 0.005 0.000 0.216 75 G C 0.686 175.568 174.900 -0.030 0.000 1.133 75 G CA 1.993 47.092 45.100 -0.002 0.000 0.791 75 G HN 1.338 nan 8.290 nan 0.000 0.538 76 Q N 0.087 119.893 119.800 0.009 0.000 2.377 76 Q HA 0.568 4.911 4.340 0.005 0.000 0.279 76 Q C -0.928 175.102 176.000 0.051 0.000 1.049 76 Q CA -1.013 54.774 55.803 -0.026 0.000 0.825 76 Q CB 1.691 30.439 28.738 0.016 0.000 1.401 76 Q HN 0.332 nan 8.270 nan 0.000 0.404 77 I N -1.980 118.596 120.570 0.010 0.000 3.436 77 I HA 0.626 4.799 4.170 0.005 0.000 0.300 77 I C -0.624 175.566 176.117 0.121 0.000 1.131 77 I CA -1.360 60.004 61.300 0.106 0.000 1.001 77 I CB 1.953 40.036 38.000 0.138 0.000 1.305 77 I HN 0.530 nan 8.210 nan 0.000 0.494 78 Q N 0.747 120.678 119.800 0.218 0.000 2.345 78 Q HA 0.715 5.058 4.340 0.005 0.000 0.268 78 Q C -1.532 174.718 176.000 0.417 0.000 1.054 78 Q CA -0.994 54.995 55.803 0.310 0.000 0.835 78 Q CB 3.111 32.086 28.738 0.396 0.000 1.339 78 Q HN 0.513 nan 8.270 nan 0.000 0.447 79 V N 2.534 122.683 119.914 0.392 0.000 2.487 79 V HA 0.241 4.364 4.120 0.005 0.000 0.298 79 V C -0.542 175.763 176.094 0.352 0.000 1.028 79 V CA -0.874 61.667 62.300 0.403 0.000 0.860 79 V CB 1.529 33.521 31.823 0.281 0.000 0.991 79 V HN 0.636 nan 8.190 nan 0.000 0.427 80 L N 4.448 125.827 121.223 0.260 0.000 2.525 80 L HA 0.188 4.531 4.340 0.005 0.000 0.278 80 L C 0.094 176.983 176.870 0.032 0.000 1.218 80 L CA 1.104 55.808 54.840 -0.227 0.000 0.878 80 L CB 0.368 42.159 42.059 -0.447 0.000 1.127 80 L HN 0.884 nan 8.230 nan 0.000 0.492 81 Q N 3.809 123.624 119.800 0.024 0.000 2.375 81 Q HA 0.302 4.645 4.340 0.005 0.000 0.271 81 Q C -1.974 174.171 176.000 0.241 0.000 1.074 81 Q CA -0.790 55.097 55.803 0.141 0.000 0.808 81 Q CB 1.665 30.466 28.738 0.105 0.000 1.327 81 Q HN 0.662 nan 8.270 nan 0.000 0.441 82 Y N 3.071 123.444 120.300 0.121 0.000 2.681 82 Y HA 0.354 4.907 4.550 0.004 0.000 0.347 82 Y C -1.496 174.423 175.900 0.032 0.000 1.029 82 Y CA -0.598 57.557 58.100 0.091 0.000 1.279 82 Y CB 0.967 39.523 38.460 0.160 0.000 1.096 82 Y HN 0.532 nan 8.280 nan 0.000 0.580 83 K N 4.439 124.683 120.400 -0.260 0.000 2.293 83 K HA 0.707 5.030 4.320 0.005 0.000 0.267 83 K C 0.228 176.631 176.600 -0.329 0.000 1.010 83 K CA 0.338 56.511 56.287 -0.190 0.000 0.875 83 K CB 0.708 33.155 32.500 -0.089 0.000 1.106 83 K HN 0.868 nan 8.250 nan 0.000 0.450 84 G N 2.590 111.230 108.800 -0.267 0.000 2.447 84 G HA2 -0.194 3.769 3.960 0.005 0.000 0.220 84 G HA3 -0.194 3.769 3.960 0.005 0.000 0.220 84 G C -1.474 173.239 174.900 -0.311 0.000 1.261 84 G CA -0.245 44.697 45.100 -0.262 0.000 1.000 84 G HN 0.908 nan 8.290 nan 0.000 0.515 85 N N -2.396 116.145 118.700 -0.265 0.000 3.157 85 N HA 0.543 5.285 4.740 0.005 0.000 0.291 85 N C 0.732 176.150 175.510 -0.152 0.000 1.515 85 N CA 0.212 53.187 53.050 -0.125 0.000 0.807 85 N CB 0.100 38.558 38.487 -0.048 0.000 1.672 85 N HN 1.138 nan 8.380 nan 0.000 0.592 86 H N -1.204 117.871 119.070 0.008 0.000 2.489 86 H HA 0.161 4.720 4.556 0.005 0.000 0.293 86 H C 1.162 176.484 175.328 -0.011 0.000 1.066 86 H CA 1.289 57.349 56.048 0.019 0.000 1.305 86 H CB -0.210 29.641 29.762 0.148 0.000 1.386 86 H HN 0.355 nan 8.280 nan 0.000 0.551 87 L N 0.647 121.564 121.223 -0.510 0.000 2.056 87 L HA -0.141 4.201 4.340 0.005 0.000 0.207 87 L C 2.558 179.344 176.870 -0.139 0.000 1.078 87 L CA 1.557 56.227 54.840 -0.283 0.000 0.749 87 L CB -0.521 41.360 42.059 -0.296 0.000 0.901 87 L HN 0.570 nan 8.230 nan 0.000 0.433 88 S N -0.992 114.614 115.700 -0.156 0.000 2.478 88 S HA 0.067 4.539 4.470 0.005 0.000 0.222 88 S C 1.754 176.290 174.600 -0.108 0.000 1.008 88 S CA 0.178 58.309 58.200 -0.115 0.000 0.928 88 S CB -0.099 63.027 63.200 -0.123 0.000 0.781 88 S HN 0.339 nan 8.310 nan 0.000 0.518 89 L N 0.380 121.505 121.223 -0.164 0.000 2.425 89 L HA 0.410 4.753 4.340 0.005 0.000 0.215 89 L C 2.029 178.893 176.870 -0.009 0.000 1.065 89 L CA 0.507 55.232 54.840 -0.192 0.000 0.842 89 L CB -0.474 41.214 42.059 -0.618 0.000 1.033 89 L HN 0.536 nan 8.230 nan 0.000 0.474 90 G N 0.124 108.943 108.800 0.031 0.000 2.176 90 G HA2 -0.317 3.646 3.960 0.005 0.000 0.253 90 G HA3 -0.317 3.646 3.960 0.005 0.000 0.253 90 G C 0.043 175.101 174.900 0.263 0.000 0.979 90 G CA 0.447 45.643 45.100 0.161 0.000 0.641 90 G HN 0.482 nan 8.290 nan 0.000 0.530 91 Y N -2.340 118.048 120.300 0.147 0.000 2.638 91 Y HA 0.749 5.301 4.550 0.004 0.000 0.335 91 Y C -0.628 175.422 175.900 0.250 0.000 1.155 91 Y CA -2.133 56.020 58.100 0.089 0.000 1.046 91 Y CB 0.603 39.029 38.460 -0.058 0.000 1.303 91 Y HN 0.595 nan 8.280 nan 0.000 0.460 92 W N 0.437 121.757 121.300 0.035 0.000 3.031 92 W HA 0.627 5.290 4.660 0.004 0.000 0.337 92 W C -2.357 174.072 176.519 -0.150 0.000 1.187 92 W CA -1.965 55.255 57.345 -0.208 0.000 1.166 92 W CB 0.672 30.043 29.460 -0.149 0.000 1.437 92 W HN 0.749 nan 8.180 nan 0.000 0.551 93 Y N 2.427 122.697 120.300 -0.050 0.000 2.313 93 Y HA 0.231 4.784 4.550 0.004 0.000 0.332 93 Y C 0.354 176.205 175.900 -0.081 0.000 1.071 93 Y CA -0.429 57.568 58.100 -0.172 0.000 1.169 93 Y CB 1.312 39.640 38.460 -0.220 0.000 1.192 93 Y HN 0.283 nan 8.280 nan 0.000 0.487 94 N N 3.266 121.919 118.700 -0.080 0.000 2.346 94 N HA 0.232 4.974 4.740 0.005 0.000 0.289 94 N C -1.954 173.534 175.510 -0.037 0.000 1.027 94 N CA -0.957 52.096 53.050 0.004 0.000 0.864 94 N CB 0.849 39.202 38.487 -0.224 0.000 1.370 94 N HN 0.451 nan 8.380 nan 0.000 0.481 95 W N 5.156 126.489 121.300 0.056 0.000 2.335 95 W HA 0.452 5.115 4.660 0.004 0.000 0.306 95 W C 0.709 177.247 176.519 0.031 0.000 1.216 95 W CA -0.572 56.795 57.345 0.037 0.000 1.237 95 W CB 0.331 29.822 29.460 0.052 0.000 1.243 95 W HN 0.341 nan 8.180 nan 0.000 0.493 96 I N -0.345 120.343 120.570 0.197 0.000 2.957 96 I HA 0.581 4.753 4.170 0.005 0.000 0.310 96 I C -0.222 175.983 176.117 0.146 0.000 1.063 96 I CA -1.660 59.714 61.300 0.122 0.000 1.033 96 I CB 1.652 39.662 38.000 0.016 0.000 1.230 96 I HN 0.138 nan 8.210 nan 0.000 0.447 97 K N 1.820 122.285 120.400 0.108 0.000 2.382 97 K HA 0.037 4.360 4.320 0.005 0.000 0.275 97 K C 0.164 176.828 176.600 0.107 0.000 1.009 97 K CA -0.073 56.288 56.287 0.124 0.000 0.970 97 K CB 0.733 33.288 32.500 0.092 0.000 0.934 97 K HN 0.632 nan 8.250 nan 0.000 0.479 98 Y N 2.576 122.893 120.300 0.029 0.000 2.207 98 Y HA -0.288 4.265 4.550 0.005 0.000 0.287 98 Y C 2.236 178.092 175.900 -0.074 0.000 1.156 98 Y CA 2.276 60.370 58.100 -0.009 0.000 1.182 98 Y CB -0.121 38.366 38.460 0.044 0.000 0.979 98 Y HN 0.717 nan 8.280 nan 0.000 0.521 99 S N -1.272 114.432 115.700 0.005 0.000 2.474 99 S HA -0.132 4.341 4.470 0.005 0.000 0.235 99 S C 1.213 175.742 174.600 -0.118 0.000 0.997 99 S CA 1.273 59.435 58.200 -0.062 0.000 0.949 99 S CB -0.257 62.974 63.200 0.052 0.000 0.766 99 S HN 0.467 nan 8.310 nan 0.000 0.517 100 D N 1.823 122.153 120.400 -0.116 0.000 2.328 100 D HA 0.083 4.726 4.640 0.005 0.000 0.221 100 D C 2.010 178.198 176.300 -0.187 0.000 1.072 100 D CA 0.082 54.024 54.000 -0.097 0.000 0.850 100 D CB -0.045 40.732 40.800 -0.039 0.000 0.922 100 D HN 0.699 nan 8.370 nan 0.000 0.516 101 R N 0.053 120.317 120.500 -0.393 0.000 2.092 101 R HA -0.087 4.256 4.340 0.005 0.000 0.231 101 R C 1.660 177.719 176.300 -0.403 0.000 1.119 101 R CA 0.910 56.720 56.100 -0.483 0.000 0.970 101 R CB -0.924 28.930 30.300 -0.743 0.000 0.864 101 R HN 0.134 nan 8.270 nan 0.000 0.440 102 F N 2.234 122.094 119.950 -0.150 0.000 2.113 102 F HA -0.097 4.433 4.527 0.005 0.000 0.297 102 F C 2.052 177.801 175.800 -0.084 0.000 1.103 102 F CA 1.028 58.961 58.000 -0.112 0.000 1.248 102 F CB -0.247 38.694 39.000 -0.099 0.000 0.999 102 F HN -0.029 nan 8.300 nan 0.000 0.475 103 D N 0.345 120.799 120.400 0.090 0.000 2.123 103 D HA -0.120 4.522 4.640 0.005 0.000 0.196 103 D C 1.308 177.606 176.300 -0.004 0.000 0.992 103 D CA 1.106 55.128 54.000 0.036 0.000 0.833 103 D CB -0.362 40.451 40.800 0.022 0.000 0.954 103 D HN 0.046 nan 8.370 nan 0.000 0.455 107 K N 0.647 121.038 120.400 -0.015 0.000 2.404 107 K HA 0.385 4.708 4.320 0.005 0.000 0.194 107 K C 1.033 177.618 176.600 -0.026 0.000 1.023 107 K CA 0.693 56.970 56.287 -0.017 0.000 1.094 107 K CB 1.054 33.543 32.500 -0.018 0.000 0.841 107 K HN 0.182 nan 8.250 nan 0.000 0.523 108 G N 0.726 109.506 108.800 -0.033 0.000 2.184 108 G HA2 -0.226 3.737 3.960 0.005 0.000 0.206 108 G HA3 -0.226 3.737 3.960 0.005 0.000 0.206 108 G C 0.132 174.995 174.900 -0.062 0.000 0.995 108 G CA -0.120 44.958 45.100 -0.037 0.000 0.651 108 G HN 0.391 nan 8.290 nan 0.000 0.511 109 A N -0.063 122.706 122.820 -0.086 0.000 2.371 109 A HA 0.709 5.032 4.320 0.005 0.000 0.257 109 A C 0.468 177.986 177.584 -0.111 0.000 1.089 109 A CA 0.419 52.382 52.037 -0.124 0.000 0.794 109 A CB 0.488 19.394 19.000 -0.156 0.000 1.029 109 A HN 0.489 nan 8.150 nan 0.000 0.488 113 R N 3.323 123.891 120.500 0.113 0.000 2.692 113 R HA 0.858 5.200 4.340 0.005 0.000 0.269 113 R C -1.933 174.517 176.300 0.250 0.000 1.030 113 R CA -0.863 55.353 56.100 0.193 0.000 0.882 113 R CB 1.429 31.805 30.300 0.128 0.000 1.250 113 R HN 0.549 nan 8.270 nan 0.000 0.465 114 C N 2.236 121.697 119.300 0.270 0.000 2.356 114 C HA 0.761 5.224 4.460 0.005 0.000 0.324 114 C C 1.190 176.200 174.990 0.034 0.000 1.167 114 C CA 0.613 59.682 59.018 0.085 0.000 1.420 114 C CB 0.134 27.771 27.740 -0.171 0.000 2.036 114 C HN 1.195 nan 8.230 nan 0.000 0.435 115 G N 3.866 112.694 108.800 0.046 0.000 2.622 115 G HA2 -0.262 3.701 3.960 0.005 0.000 0.307 115 G HA3 -0.262 3.701 3.960 0.005 0.000 0.307 115 G C 0.404 175.354 174.900 0.083 0.000 1.226 115 G CA 0.952 46.075 45.100 0.038 0.000 0.997 115 G HN 0.585 nan 8.290 nan 0.000 0.551 116 D N 0.859 121.306 120.400 0.078 0.000 2.340 116 D HA 0.347 4.990 4.640 0.005 0.000 0.217 116 D C 0.919 177.356 176.300 0.227 0.000 1.081 116 D CA 1.017 55.105 54.000 0.146 0.000 0.842 116 D CB 0.468 41.336 40.800 0.112 0.000 0.934 116 D HN 0.408 nan 8.370 nan 0.000 0.511 117 S N 0.478 116.296 115.700 0.197 0.000 2.489 117 S HA 0.592 5.064 4.470 0.005 0.000 0.291 117 S C -0.676 174.210 174.600 0.477 0.000 1.151 117 S CA -0.786 57.572 58.200 0.263 0.000 1.082 117 S CB 0.289 63.487 63.200 -0.002 0.000 1.019 117 S HN 0.090 nan 8.310 nan 0.000 0.492 118 F N 1.847 121.948 119.950 0.252 0.000 2.588 118 F HA 0.754 5.283 4.527 0.005 0.000 0.310 118 F C -3.079 172.708 175.800 -0.023 0.000 1.082 118 F CA -2.863 55.149 58.000 0.020 0.000 0.929 118 F CB 0.548 39.550 39.000 0.004 0.000 1.254 118 F HN 0.275 nan 8.300 nan 0.000 0.455 119 P HA 0.256 nan 4.420 nan 0.000 0.266 119 P C -0.916 176.480 177.300 0.160 0.000 1.195 119 P CA 0.190 63.301 63.100 0.019 0.000 0.768 119 P CB 1.009 32.702 31.700 -0.011 0.000 0.838 120 I N 2.962 123.626 120.570 0.156 0.000 2.571 120 I HA 0.357 4.529 4.170 0.005 0.000 0.289 120 I C -1.614 174.724 176.117 0.368 0.000 1.115 120 I CA -1.236 60.202 61.300 0.229 0.000 1.045 120 I CB 1.547 39.566 38.000 0.031 0.000 1.238 120 I HN 0.073 nan 8.210 nan 0.000 0.424 121 L N 8.477 129.945 121.223 0.407 0.000 2.280 121 L HA 0.410 4.752 4.340 0.005 0.000 0.287 121 L C -1.161 175.890 176.870 0.302 0.000 1.023 121 L CA -0.111 54.927 54.840 0.330 0.000 0.819 121 L CB 1.034 43.188 42.059 0.158 0.000 1.212 121 L HN 0.684 nan 8.230 nan 0.000 0.420 122 W N 4.813 126.128 121.300 0.025 0.000 1.836 122 W HA 0.228 4.891 4.660 0.005 0.000 0.449 122 W C 1.102 177.519 176.519 -0.171 0.000 0.787 122 W CA -0.487 56.753 57.345 -0.175 0.000 1.729 122 W CB -0.132 28.981 29.460 -0.578 0.000 1.802 122 W HN 0.869 nan 8.180 nan 0.000 0.257 123 S N 1.125 116.902 115.700 0.127 0.000 2.383 123 S HA -0.176 4.297 4.470 0.005 0.000 0.227 123 S C 1.046 175.595 174.600 -0.085 0.000 1.026 123 S CA 1.172 59.355 58.200 -0.027 0.000 0.981 123 S CB 0.019 63.204 63.200 -0.026 0.000 0.818 123 S HN 0.374 nan 8.310 nan 0.000 0.472 124 E N 1.080 121.275 120.200 -0.009 0.000 2.444 124 E HA 0.174 4.526 4.350 0.005 0.000 0.191 124 E C 0.354 176.825 176.600 -0.215 0.000 1.041 124 E CA -0.182 56.181 56.400 -0.062 0.000 0.883 124 E CB -0.114 29.609 29.700 0.038 0.000 1.024 124 E HN 0.530 nan 8.360 nan 0.000 0.470 125 R N 2.525 122.667 120.500 -0.597 0.000 2.484 125 R HA 0.055 4.397 4.340 0.005 0.000 0.293 125 R C -2.276 173.663 176.300 -0.601 0.000 1.023 125 R CA -1.250 54.202 56.100 -1.080 0.000 1.037 125 R CB 0.186 29.383 30.300 -1.839 0.000 0.951 125 R HN -0.222 nan 8.270 nan 0.000 0.418 126 P HA 0.024 nan 4.420 nan 0.000 0.264 126 P C 0.181 177.283 177.300 -0.330 0.000 1.193 126 P CA 0.983 63.903 63.100 -0.300 0.000 0.763 126 P CB 0.862 32.435 31.700 -0.212 0.000 0.810 127 G N 1.845 110.491 108.800 -0.256 0.000 2.176 127 G HA2 0.087 4.049 3.960 0.005 0.000 0.253 127 G HA3 0.087 4.049 3.960 0.005 0.000 0.253 127 G C 0.339 175.083 174.900 -0.261 0.000 0.979 127 G CA -0.092 44.866 45.100 -0.237 0.000 0.641 127 G HN 1.073 nan 8.290 nan 0.000 0.530 128 G N -1.258 107.357 108.800 -0.309 0.000 2.397 128 G HA2 0.594 4.557 3.960 0.005 0.000 0.453 128 G HA3 0.594 4.557 3.960 0.005 0.000 0.453 128 G C -0.011 174.659 174.900 -0.384 0.000 1.579 128 G CA 0.812 45.733 45.100 -0.299 0.000 0.906 128 G HN 2.057 nan 8.290 nan 0.000 0.675 129 A N 1.246 123.875 122.820 -0.319 0.000 2.520 129 A HA 0.667 4.990 4.320 0.005 0.000 0.235 129 A C 0.436 177.849 177.584 -0.284 0.000 1.065 129 A CA 0.414 52.264 52.037 -0.312 0.000 0.764 129 A CB 0.303 19.175 19.000 -0.213 0.000 1.002 129 A HN 1.353 nan 8.150 nan 0.000 0.502 130 L N 1.283 122.365 121.223 -0.235 0.000 2.401 130 L HA 0.454 4.796 4.340 0.005 0.000 0.266 130 L C -0.928 176.060 176.870 0.196 0.000 0.991 130 L CA -0.884 53.917 54.840 -0.065 0.000 0.818 130 L CB 1.974 43.982 42.059 -0.085 0.000 1.321 130 L HN 0.695 nan 8.230 nan 0.000 0.413 131 L N 1.879 123.241 121.223 0.233 0.000 2.282 131 L HA 0.844 5.186 4.340 0.005 0.000 0.288 131 L C 0.105 177.177 176.870 0.336 0.000 1.033 131 L CA 0.452 55.478 54.840 0.310 0.000 0.807 131 L CB 1.295 43.479 42.059 0.208 0.000 1.209 131 L HN 0.637 nan 8.230 nan 0.000 0.423 132 G N 3.156 112.105 108.800 0.248 0.000 3.183 132 G HA2 0.466 4.429 3.960 0.005 0.000 0.247 132 G HA3 0.466 4.429 3.960 0.005 0.000 0.247 132 G C -1.808 173.048 174.900 -0.073 0.000 1.211 132 G CA -0.154 44.878 45.100 -0.113 0.000 0.835 132 G HN 0.673 nan 8.290 nan 0.000 0.604 133 Y N -1.298 118.777 120.300 -0.375 0.000 2.524 133 Y HA 0.825 5.378 4.550 0.005 0.000 0.347 133 Y C -0.334 175.273 175.900 -0.487 0.000 1.005 133 Y CA -1.403 56.513 58.100 -0.307 0.000 1.025 133 Y CB 1.638 40.048 38.460 -0.083 0.000 1.275 133 Y HN 0.781 nan 8.280 nan 0.000 0.460 134 A N 2.901 125.292 122.820 -0.715 0.000 2.324 134 A HA 0.406 4.728 4.320 0.005 0.000 0.330 134 A C -1.236 175.992 177.584 -0.595 0.000 1.165 134 A CA -0.690 50.811 52.037 -0.894 0.000 0.813 134 A CB 0.932 19.232 19.000 -1.167 0.000 1.197 134 A HN 0.848 nan 8.150 nan 0.000 0.484 135 D N 1.573 121.792 120.400 -0.301 0.000 2.274 135 D HA 0.074 4.717 4.640 0.005 0.000 0.239 135 D C 0.607 176.974 176.300 0.112 0.000 1.104 135 D CA -0.271 53.737 54.000 0.013 0.000 0.840 135 D CB 1.090 41.915 40.800 0.042 0.000 1.100 135 D HN 0.561 nan 8.370 nan 0.000 0.477 136 N N 3.820 122.675 118.700 0.259 0.000 2.205 136 N HA -0.170 4.573 4.740 0.005 0.000 0.186 136 N C 1.222 176.846 175.510 0.191 0.000 1.015 136 N CA 1.524 54.767 53.050 0.321 0.000 0.862 136 N CB 0.246 38.903 38.487 0.284 0.000 0.986 136 N HN 0.403 nan 8.380 nan 0.000 0.429 137 K N -1.383 119.098 120.400 0.134 0.000 2.067 137 K HA 0.030 4.353 4.320 0.005 0.000 0.203 137 K C 1.888 178.536 176.600 0.079 0.000 1.048 137 K CA 1.597 57.941 56.287 0.095 0.000 0.954 137 K CB -0.211 32.333 32.500 0.073 0.000 0.737 137 K HN 0.335 nan 8.250 nan 0.000 0.444 138 T N -1.077 113.514 114.554 0.061 0.000 3.067 138 T HA 0.043 4.396 4.350 0.005 0.000 0.257 138 T C 0.199 174.918 174.700 0.033 0.000 1.105 138 T CA 0.051 62.172 62.100 0.034 0.000 1.104 138 T CB -0.212 68.659 68.868 0.005 0.000 0.925 138 T HN 0.254 nan 8.240 nan 0.000 0.498 139 E N 0.782 121.017 120.200 0.057 0.000 2.440 139 E HA -0.166 4.187 4.350 0.005 0.000 0.246 139 E C -0.588 175.984 176.600 -0.047 0.000 1.165 139 E CA 0.237 56.677 56.400 0.066 0.000 0.726 139 E CB -2.131 27.650 29.700 0.136 0.000 1.271 139 E HN 0.656 nan 8.360 nan 0.000 0.397 140 I N 0.598 121.098 120.570 -0.116 0.000 2.377 140 I HA 0.459 4.632 4.170 0.005 0.000 0.293 140 I C 0.552 176.463 176.117 -0.344 0.000 0.987 140 I CA -0.581 60.606 61.300 -0.188 0.000 1.185 140 I CB 1.504 39.412 38.000 -0.153 0.000 1.341 140 I HN 0.132 nan 8.210 nan 0.000 0.455 141 A N 7.144 129.741 122.820 -0.373 0.000 2.301 141 A HA 0.766 5.089 4.320 0.005 0.000 0.312 141 A C -0.322 176.916 177.584 -0.577 0.000 1.182 141 A CA -0.546 51.155 52.037 -0.560 0.000 0.826 141 A CB 0.656 19.396 19.000 -0.434 0.000 1.134 141 A HN 0.768 nan 8.150 nan 0.000 0.501 142 R N 0.703 120.665 120.500 -0.897 0.000 2.621 142 R HA 0.633 4.976 4.340 0.005 0.000 0.292 142 R C -1.913 173.935 176.300 -0.753 0.000 0.969 142 R CA -0.279 55.462 56.100 -0.598 0.000 0.887 142 R CB 1.848 31.857 30.300 -0.485 0.000 1.180 142 R HN 0.636 nan 8.270 nan 0.000 0.450 143 F N 0.466 120.451 119.950 0.058 0.000 2.539 143 F HA 0.317 4.847 4.527 0.004 0.000 0.318 143 F C 0.142 176.071 175.800 0.215 0.000 1.135 143 F CA -0.861 57.229 58.000 0.149 0.000 0.915 143 F CB 2.272 41.394 39.000 0.204 0.000 1.176 143 F HN 0.380 nan 8.300 nan 0.000 0.440 144 S N 1.820 117.715 115.700 0.324 0.000 2.489 144 S HA 0.852 5.325 4.470 0.005 0.000 0.291 144 S C -1.044 173.726 174.600 0.283 0.000 1.151 144 S CA -0.502 57.845 58.200 0.245 0.000 1.082 144 S CB 0.915 64.211 63.200 0.160 0.000 1.019 144 S HN 0.893 nan 8.310 nan 0.000 0.492 145 H N -1.663 117.441 119.070 0.057 0.000 3.043 145 H HA 0.443 5.002 4.556 0.005 0.000 0.317 145 H C -1.204 174.120 175.328 -0.007 0.000 1.321 145 H CA -0.892 55.154 56.048 -0.003 0.000 1.243 145 H CB 0.027 29.768 29.762 -0.035 0.000 1.924 145 H HN 0.433 nan 8.280 nan 0.000 0.527 146 D N 1.663 122.024 120.400 -0.065 0.000 2.811 146 D HA -0.198 4.445 4.640 0.005 0.000 0.231 146 D C 1.294 177.508 176.300 -0.144 0.000 1.157 146 D CA 2.155 56.095 54.000 -0.101 0.000 0.716 146 D CB -1.434 39.321 40.800 -0.075 0.000 1.077 146 D HN 1.564 nan 8.370 nan 0.000 0.428 147 G N -0.530 108.207 108.800 -0.105 0.000 2.155 147 G HA2 -0.362 3.601 3.960 0.005 0.000 0.257 147 G HA3 -0.362 3.601 3.960 0.005 0.000 0.257 147 G C 0.288 175.123 174.900 -0.109 0.000 0.983 147 G CA 1.121 46.175 45.100 -0.076 0.000 0.676 147 G HN 0.530 nan 8.290 nan 0.000 0.528 148 K N -1.260 119.011 120.400 -0.215 0.000 2.433 148 K HA 0.749 5.072 4.320 0.005 0.000 0.252 148 K C -0.824 175.683 176.600 -0.154 0.000 1.015 148 K CA -0.987 55.180 56.287 -0.200 0.000 0.860 148 K CB 2.822 35.162 32.500 -0.267 0.000 1.359 148 K HN 0.056 nan 8.250 nan 0.000 0.452 149 V N 1.940 121.836 119.914 -0.030 0.000 2.487 149 V HA 0.201 4.324 4.120 0.005 0.000 0.298 149 V C -0.926 175.257 176.094 0.149 0.000 1.028 149 V CA -0.966 61.385 62.300 0.085 0.000 0.860 149 V CB 1.703 33.569 31.823 0.072 0.000 0.991 149 V HN 0.668 nan 8.190 nan 0.000 0.427 150 D N 3.600 124.178 120.400 0.298 0.000 2.264 150 D HA 0.438 5.081 4.640 0.005 0.000 0.249 150 D C -0.182 176.239 176.300 0.201 0.000 1.070 150 D CA -0.177 54.002 54.000 0.299 0.000 0.912 150 D CB 1.660 42.731 40.800 0.453 0.000 1.193 150 D HN 0.576 nan 8.370 nan 0.000 0.427 151 E N 0.458 120.721 120.200 0.105 0.000 2.224 151 E HA 0.511 4.863 4.350 0.005 0.000 0.265 151 E C -1.012 175.577 176.600 -0.018 0.000 0.878 151 E CA -0.860 55.548 56.400 0.013 0.000 0.759 151 E CB 2.501 32.184 29.700 -0.028 0.000 1.164 151 E HN 0.062 nan 8.360 nan 0.000 0.414 152 V N 1.853 121.725 119.914 -0.069 0.000 2.760 152 V HA 0.546 4.669 4.120 0.005 0.000 0.309 152 V C -0.308 175.689 176.094 -0.161 0.000 1.077 152 V CA -0.602 61.610 62.300 -0.145 0.000 0.910 152 V CB 1.890 33.536 31.823 -0.295 0.000 1.008 152 V HN 0.862 nan 8.190 nan 0.000 0.424 153 S N 2.117 117.734 115.700 -0.139 0.000 2.705 153 S HA 0.990 5.463 4.470 0.005 0.000 0.280 153 S C 0.117 174.666 174.600 -0.085 0.000 1.174 153 S CA 0.149 58.280 58.200 -0.116 0.000 0.823 153 S CB 1.640 64.795 63.200 -0.075 0.000 1.162 153 S HN 2.394 nan 8.310 nan 0.000 0.487 154 G N 1.563 110.340 108.800 -0.037 0.000 2.539 154 G HA2 -0.270 3.693 3.960 0.005 0.000 0.256 154 G HA3 -0.270 3.693 3.960 0.005 0.000 0.256 154 G C 0.970 175.871 174.900 0.002 0.000 1.233 154 G CA 1.123 46.224 45.100 0.002 0.000 0.936 154 G HN 2.196 nan 8.290 nan 0.000 0.571 155 S N 0.041 115.746 115.700 0.008 0.000 2.469 155 S HA 0.229 4.701 4.470 0.005 0.000 0.238 155 S C 2.534 177.122 174.600 -0.019 0.000 0.998 155 S CA 1.787 59.998 58.200 0.018 0.000 0.957 155 S CB -0.354 62.858 63.200 0.020 0.000 0.764 155 S HN 2.156 nan 8.310 nan 0.000 0.514 156 A N 1.690 124.466 122.820 -0.074 0.000 2.121 156 A HA 0.239 4.562 4.320 0.005 0.000 0.218 156 A C 2.118 179.575 177.584 -0.211 0.000 1.154 156 A CA 0.897 52.848 52.037 -0.143 0.000 0.679 156 A CB -0.692 18.188 19.000 -0.200 0.000 0.795 156 A HN 0.605 nan 8.150 nan 0.000 0.458 157 L N -1.185 119.926 121.223 -0.187 0.000 2.395 157 L HA -0.079 4.264 4.340 0.005 0.000 0.218 157 L C 2.908 179.752 176.870 -0.044 0.000 1.130 157 L CA 0.565 55.256 54.840 -0.249 0.000 0.826 157 L CB -0.627 41.153 42.059 -0.465 0.000 0.941 157 L HN 0.425 nan 8.230 nan 0.000 0.451 158 A N 0.751 123.610 122.820 0.064 0.000 1.917 158 A HA -0.187 4.136 4.320 0.005 0.000 0.219 158 A C 1.101 178.773 177.584 0.147 0.000 1.182 158 A CA 1.493 53.626 52.037 0.160 0.000 0.633 158 A CB -0.662 18.398 19.000 0.099 0.000 0.819 158 A HN 0.528 nan 8.150 nan 0.000 0.448 162 I N -0.872 119.927 120.570 0.381 0.000 3.002 162 I HA 0.660 4.833 4.170 0.005 0.000 0.310 162 I C -0.795 175.261 176.117 -0.101 0.000 1.087 162 I CA -0.995 60.431 61.300 0.210 0.000 1.017 162 I CB 2.386 40.529 38.000 0.239 0.000 1.226 162 I HN 0.402 nan 8.210 nan 0.000 0.443 163 I N 3.283 123.598 120.570 -0.425 0.000 2.342 163 I HA 0.531 4.704 4.170 0.005 0.000 0.291 163 I C 0.392 176.286 176.117 -0.371 0.000 1.010 163 I CA -0.254 60.639 61.300 -0.678 0.000 1.308 163 I CB 1.503 38.911 38.000 -0.986 0.000 1.400 163 I HN 0.761 nan 8.210 nan 0.000 0.488 164 A N 6.914 129.558 122.820 -0.294 0.000 2.317 164 A HA 0.653 4.976 4.320 0.005 0.000 0.327 164 A C -0.227 177.259 177.584 -0.162 0.000 1.178 164 A CA -0.728 51.177 52.037 -0.220 0.000 0.817 164 A CB 0.634 19.503 19.000 -0.219 0.000 1.189 164 A HN 0.724 nan 8.150 nan 0.000 0.489 165 R N 2.064 122.495 120.500 -0.115 0.000 2.267 165 R HA 0.297 4.640 4.340 0.005 0.000 0.319 165 R C -0.698 175.442 176.300 -0.266 0.000 1.067 165 R CA -0.142 55.893 56.100 -0.107 0.000 0.936 165 R CB 0.786 31.017 30.300 -0.114 0.000 1.006 165 R HN 0.623 nan 8.270 nan 0.000 0.452 166 E N 4.194 124.085 120.200 -0.514 0.000 2.146 166 E HA 0.076 4.429 4.350 0.005 0.000 0.282 166 E C 0.469 176.864 176.600 -0.343 0.000 0.989 166 E CA -0.209 55.794 56.400 -0.662 0.000 0.799 166 E CB 1.525 30.261 29.700 -1.607 0.000 1.088 166 E HN 0.549 nan 8.360 nan 0.000 0.397 167 L N 2.163 123.306 121.223 -0.133 0.000 2.585 167 L HA 0.099 4.441 4.340 0.005 0.000 0.226 167 L C 0.817 177.728 176.870 0.068 0.000 1.113 167 L CA 0.359 55.205 54.840 0.010 0.000 0.876 167 L CB -0.022 42.040 42.059 0.005 0.000 1.072 167 L HN 0.209 nan 8.230 nan 0.000 0.468 168 K N 0.157 120.599 120.400 0.070 0.000 2.324 168 K HA 0.667 4.990 4.320 0.005 0.000 0.253 168 K C 0.214 176.929 176.600 0.192 0.000 0.932 168 K CA -0.095 56.260 56.287 0.114 0.000 0.799 168 K CB 2.507 35.050 32.500 0.071 0.000 1.154 168 K HN -0.001 nan 8.250 nan 0.000 0.425 169 G N 1.476 110.342 108.800 0.111 0.000 2.601 169 G HA2 -0.082 3.881 3.960 0.005 0.000 0.252 169 G HA3 -0.082 3.881 3.960 0.005 0.000 0.252 169 G C -0.097 174.562 174.900 -0.401 0.000 1.294 169 G CA -0.381 44.697 45.100 -0.037 0.000 0.912 169 G HN 1.062 nan 8.290 nan 0.000 0.574 170 G N -0.476 107.877 108.800 -0.745 0.000 2.714 170 G HA2 0.873 4.835 3.960 0.005 0.000 0.292 170 G HA3 0.873 4.835 3.960 0.005 0.000 0.292 170 G C -2.669 171.290 174.900 -1.570 0.000 1.308 170 G CA -0.310 43.962 45.100 -1.380 0.000 0.964 170 G HN 0.757 nan 8.290 nan 0.000 0.484 171 P HA 0.245 nan 4.420 nan 0.000 0.274 171 P C -2.023 174.743 177.300 -0.890 0.000 1.246 171 P CA -1.175 60.850 63.100 -1.792 0.000 0.795 171 P CB 1.178 32.290 31.700 -0.981 0.000 1.006 172 P HA -0.106 nan 4.420 nan 0.000 0.219 172 P C 0.385 177.270 177.300 -0.692 0.000 1.146 172 P CA 1.755 64.423 63.100 -0.721 0.000 0.808 172 P CB -0.335 30.818 31.700 -0.912 0.000 0.779 173 Y N -3.139 117.068 120.300 -0.155 0.000 2.660 173 Y HA 0.257 4.810 4.550 0.005 0.000 0.254 173 Y C 1.132 176.983 175.900 -0.083 0.000 1.176 173 Y CA -1.062 56.983 58.100 -0.092 0.000 1.195 173 Y CB -0.536 37.892 38.460 -0.053 0.000 1.190 173 Y HN -0.133 nan 8.280 nan 0.000 0.535 174 C N 1.801 121.072 119.300 -0.048 0.000 2.634 174 C HA -0.021 4.442 4.460 0.005 0.000 0.417 174 C C 1.405 176.408 174.990 0.022 0.000 1.334 174 C CA 0.683 59.695 59.018 -0.010 0.000 1.829 174 C CB -0.006 27.710 27.740 -0.039 0.000 2.665 174 C HN 0.668 nan 8.230 nan 0.000 0.614 175 E N 2.147 122.369 120.200 0.037 0.000 2.624 175 E HA 0.156 4.508 4.350 0.005 0.000 0.210 175 E C 0.603 177.214 176.600 0.019 0.000 0.997 175 E CA -0.356 56.060 56.400 0.026 0.000 0.999 175 E CB 0.253 29.968 29.700 0.024 0.000 1.040 175 E HN 0.910 nan 8.360 nan 0.000 0.469 176 C N -0.337 118.978 119.300 0.024 0.000 2.705 176 C HA 0.228 4.691 4.460 0.005 0.000 0.382 176 C C 2.003 176.997 174.990 0.007 0.000 1.322 176 C CA -0.492 58.525 59.018 -0.001 0.000 2.290 176 C CB 1.380 29.094 27.740 -0.043 0.000 2.650 176 C HN 0.328 nan 8.230 nan 0.000 0.695 177 E N 0.347 120.544 120.200 -0.006 0.000 2.204 177 E HA -0.118 4.235 4.350 0.005 0.000 0.195 177 E C 2.027 178.634 176.600 0.012 0.000 0.990 177 E CA 1.803 58.204 56.400 0.001 0.000 0.821 177 E CB -0.236 29.461 29.700 -0.005 0.000 0.750 177 E HN 0.850 nan 8.360 nan 0.000 0.477 178 E N -0.854 119.359 120.200 0.022 0.000 2.072 178 E HA -0.130 4.223 4.350 0.005 0.000 0.190 178 E C 2.190 178.819 176.600 0.049 0.000 0.982 178 E CA 1.173 57.599 56.400 0.043 0.000 0.803 178 E CB -0.158 29.587 29.700 0.074 0.000 0.755 178 E HN 0.359 nan 8.360 nan 0.000 0.453 179 C N 1.045 120.383 119.300 0.063 0.000 2.457 179 C HA -0.022 4.441 4.460 0.005 0.000 0.278 179 C C 2.567 177.562 174.990 0.008 0.000 1.309 179 C CA 0.211 59.247 59.018 0.030 0.000 1.735 179 C CB -0.548 27.211 27.740 0.031 0.000 1.992 179 C HN 0.372 nan 8.230 nan 0.000 0.493 180 K N 1.419 121.827 120.400 0.014 0.000 2.103 180 K HA -0.160 4.162 4.320 0.005 0.000 0.207 180 K C 2.144 178.747 176.600 0.005 0.000 1.048 180 K CA 1.880 58.171 56.287 0.007 0.000 0.930 180 K CB -0.163 32.341 32.500 0.008 0.000 0.716 180 K HN 0.617 nan 8.250 nan 0.000 0.444 181 S N -0.067 115.638 115.700 0.008 0.000 2.562 181 S HA 0.008 4.481 4.470 0.005 0.000 0.221 181 S C 0.328 174.931 174.600 0.006 0.000 0.975 181 S CA -0.077 58.127 58.200 0.007 0.000 0.918 181 S CB 0.027 63.233 63.200 0.009 0.000 0.772 181 S HN 0.209 nan 8.310 nan 0.000 0.531 182 E N 2.408 122.610 120.200 0.004 0.000 2.390 182 E HA 0.289 4.641 4.350 0.005 0.000 0.261 182 E C -2.584 174.014 176.600 -0.004 0.000 1.076 182 E CA -2.115 54.285 56.400 -0.000 0.000 0.905 182 E CB 0.272 29.968 29.700 -0.007 0.000 0.984 182 E HN 0.260 nan 8.360 nan 0.000 0.427 183 P HA 0.094 nan 4.420 nan 0.000 0.271 183 P C -2.352 174.942 177.300 -0.009 0.000 1.233 183 P CA -0.967 62.130 63.100 -0.004 0.000 0.764 183 P CB -0.196 31.502 31.700 -0.002 0.000 0.825 184 P HA 0.060 nan 4.420 nan 0.000 0.266 184 P C -0.432 176.859 177.300 -0.015 0.000 1.193 184 P CA 0.210 63.303 63.100 -0.013 0.000 0.770 184 P CB 0.820 32.516 31.700 -0.007 0.000 0.836 185 K N 2.333 122.719 120.400 -0.023 0.000 2.318 185 K HA 0.489 4.812 4.320 0.005 0.000 0.249 185 K C -2.455 174.133 176.600 -0.020 0.000 0.942 185 K CA -2.120 54.153 56.287 -0.023 0.000 0.808 185 K CB 0.849 33.326 32.500 -0.037 0.000 1.189 185 K HN 0.226 nan 8.250 nan 0.000 0.428 186 P HA 0.066 nan 4.420 nan 0.000 0.263 186 P C -0.772 176.523 177.300 -0.008 0.000 1.195 186 P CA 0.006 63.104 63.100 -0.004 0.000 0.762 186 P CB 0.105 31.806 31.700 0.001 0.000 0.799 187 I N -0.427 120.149 120.570 0.010 0.000 2.648 187 I HA 0.549 4.721 4.170 0.005 0.000 0.304 187 I C -0.529 175.629 176.117 0.069 0.000 1.009 187 I CA -1.415 59.901 61.300 0.027 0.000 1.114 187 I CB 1.963 40.010 38.000 0.080 0.000 1.293 187 I HN -0.096 nan 8.210 nan 0.000 0.449 188 V N 4.868 124.840 119.914 0.097 0.000 2.461 188 V HA 0.348 4.471 4.120 0.005 0.000 0.275 188 V C 0.692 176.897 176.094 0.185 0.000 1.047 188 V CA -0.471 61.898 62.300 0.116 0.000 0.955 188 V CB 0.599 32.488 31.823 0.109 0.000 0.988 188 V HN 0.713 nan 8.190 nan 0.000 0.471 189 R N 2.661 123.222 120.500 0.101 0.000 2.641 189 R HA 0.332 4.675 4.340 0.005 0.000 0.269 189 R C -0.566 175.746 176.300 0.019 0.000 1.074 189 R CA -0.515 55.609 56.100 0.040 0.000 1.133 189 R CB 0.774 31.060 30.300 -0.024 0.000 1.029 189 R HN 0.546 nan 8.270 nan 0.000 0.488 190 V N 2.203 122.050 119.914 -0.112 0.000 2.572 190 V HA -0.007 4.116 4.120 0.005 0.000 0.291 190 V C 1.365 177.529 176.094 0.116 0.000 1.039 190 V CA 0.595 62.850 62.300 -0.075 0.000 1.055 190 V CB 1.168 32.835 31.823 -0.259 0.000 0.969 190 V HN 1.033 nan 8.190 nan 0.000 0.482 191 T N 1.755 116.411 114.554 0.170 0.000 3.040 191 T HA 0.369 4.722 4.350 0.005 0.000 0.266 191 T C 0.190 174.924 174.700 0.056 0.000 1.005 191 T CA -0.162 62.064 62.100 0.209 0.000 0.906 191 T CB -0.014 68.903 68.868 0.081 0.000 1.082 191 T HN 0.268 nan 8.240 nan 0.000 0.531 192 L N 2.324 123.605 121.223 0.097 0.000 2.312 192 L HA 0.446 4.789 4.340 0.005 0.000 0.281 192 L C -0.128 176.794 176.870 0.087 0.000 1.070 192 L CA -0.965 53.889 54.840 0.024 0.000 0.805 192 L CB 0.667 42.756 42.059 0.050 0.000 1.174 192 L HN 0.147 nan 8.230 nan 0.000 0.434 193 N N 1.524 120.213 118.700 -0.019 0.000 2.412 193 N HA 0.003 4.745 4.740 0.005 0.000 0.254 193 N C -0.331 175.208 175.510 0.049 0.000 1.232 193 N CA 0.087 53.159 53.050 0.037 0.000 0.880 193 N CB 0.508 38.967 38.487 -0.046 0.000 1.076 193 N HN 0.465 nan 8.380 nan 0.000 0.458 194 E N 2.029 122.235 120.200 0.010 0.000 2.130 194 E HA 0.212 4.564 4.350 0.005 0.000 0.284 194 E C -1.632 174.869 176.600 -0.165 0.000 1.018 194 E CA -0.440 55.974 56.400 0.023 0.000 0.817 194 E CB 0.413 30.179 29.700 0.111 0.000 1.078 194 E HN 0.385 nan 8.360 nan 0.000 0.396 195 W N 3.728 125.029 121.300 0.003 0.000 2.532 195 W HA 0.657 5.319 4.660 0.004 0.000 0.321 195 W C -0.389 176.041 176.519 -0.148 0.000 1.037 195 W CA -0.932 56.374 57.345 -0.065 0.000 1.220 195 W CB 1.788 31.239 29.460 -0.014 0.000 1.361 195 W HN 0.585 nan 8.180 nan 0.000 0.468 196 A N 3.011 125.785 122.820 -0.076 0.000 2.324 196 A HA 0.520 4.843 4.320 0.005 0.000 0.330 196 A C -0.604 176.971 177.584 -0.015 0.000 1.165 196 A CA -0.709 51.219 52.037 -0.182 0.000 0.813 196 A CB 0.689 19.345 19.000 -0.574 0.000 1.197 196 A HN 0.568 nan 8.150 nan 0.000 0.484 197 D N 1.118 121.437 120.400 -0.134 0.000 2.277 197 D HA 0.562 5.205 4.640 0.005 0.000 0.249 197 D C -1.096 174.960 176.300 -0.405 0.000 1.134 197 D CA 1.067 54.993 54.000 -0.123 0.000 0.863 197 D CB 0.853 41.585 40.800 -0.113 0.000 1.143 197 D HN 0.346 nan 8.370 nan 0.000 0.458 198 F N 0.353 120.309 119.950 0.011 0.000 2.662 198 F HA 0.377 4.906 4.527 0.004 0.000 0.312 198 F C 0.386 176.209 175.800 0.039 0.000 1.113 198 F CA -1.059 56.949 58.000 0.013 0.000 0.951 198 F CB 1.732 40.716 39.000 -0.027 0.000 1.344 198 F HN -0.102 nan 8.300 nan 0.000 0.462 199 R N 0.318 120.979 120.500 0.268 0.000 2.604 199 R HA 0.573 4.916 4.340 0.005 0.000 0.287 199 R C -1.271 175.112 176.300 0.139 0.000 0.970 199 R CA -0.814 55.394 56.100 0.180 0.000 0.946 199 R CB 1.445 31.831 30.300 0.143 0.000 1.127 199 R HN 0.580 nan 8.270 nan 0.000 0.473 200 C N 1.600 120.954 119.300 0.089 0.000 2.642 200 C HA 0.220 4.683 4.460 0.005 0.000 0.420 200 C C 1.776 176.783 174.990 0.029 0.000 1.349 200 C CA 1.509 60.541 59.018 0.022 0.000 1.821 200 C CB -0.279 27.451 27.740 -0.016 0.000 2.637 200 C HN 1.121 nan 8.230 nan 0.000 0.605 201 G N 2.834 111.636 108.800 0.003 0.000 2.199 201 G HA2 -0.184 3.779 3.960 0.005 0.000 0.254 201 G HA3 -0.184 3.779 3.960 0.005 0.000 0.254 201 G C -0.138 174.794 174.900 0.052 0.000 0.982 201 G CA 0.325 45.437 45.100 0.020 0.000 0.632 201 G HN 0.727 nan 8.290 nan 0.000 0.529 202 D N 1.951 122.399 120.400 0.080 0.000 2.362 202 D HA 0.425 5.067 4.640 0.005 0.000 0.238 202 D C -1.855 174.498 176.300 0.089 0.000 1.212 202 D CA -0.890 53.180 54.000 0.117 0.000 0.902 202 D CB 0.397 41.329 40.800 0.220 0.000 1.180 202 D HN 0.151 nan 8.370 nan 0.000 0.445 203 P HA -0.044 nan 4.420 nan 0.000 0.269 203 P C 0.107 177.452 177.300 0.075 0.000 1.209 203 P CA -0.334 62.831 63.100 0.108 0.000 0.776 203 P CB 0.391 32.159 31.700 0.113 0.000 0.876 204 W N 4.153 125.387 121.300 -0.109 0.000 2.293 204 W HA 0.006 4.668 4.660 0.004 0.000 0.342 204 W C -2.173 174.229 176.519 -0.195 0.000 1.274 204 W CA -1.146 56.083 57.345 -0.194 0.000 1.290 204 W CB -0.163 29.209 29.460 -0.147 0.000 1.176 204 W HN 0.372 nan 8.180 nan 0.000 0.570 205 P HA -0.033 nan 4.420 nan 0.000 0.265 205 P C 0.557 177.765 177.300 -0.154 0.000 1.193 205 P CA 0.846 63.643 63.100 -0.505 0.000 0.765 205 P CB 0.670 31.971 31.700 -0.665 0.000 0.823 206 T N -2.300 112.275 114.554 0.034 0.000 2.975 206 T HA 0.049 4.402 4.350 0.005 0.000 0.257 206 T C 1.061 175.777 174.700 0.027 0.000 1.003 206 T CA 0.444 62.569 62.100 0.040 0.000 0.932 206 T CB -0.462 68.450 68.868 0.073 0.000 1.087 206 T HN 0.218 nan 8.240 nan 0.000 0.512 207 V N -1.026 118.943 119.914 0.091 0.000 3.608 207 V HA 0.739 4.862 4.120 0.005 0.000 0.269 207 V C 0.710 176.764 176.094 -0.068 0.000 1.245 207 V CA 0.563 62.925 62.300 0.104 0.000 1.138 207 V CB -0.336 31.638 31.823 0.252 0.000 0.841 207 V HN 0.714 nan 8.190 nan 0.000 0.451 208 G N -0.899 107.632 108.800 -0.448 0.000 2.488 208 G HA2 0.488 4.451 3.960 0.005 0.000 0.301 208 G HA3 0.488 4.451 3.960 0.005 0.000 0.301 208 G C -1.221 173.103 174.900 -0.961 0.000 1.339 208 G CA -0.065 44.390 45.100 -1.075 0.000 0.803 208 G HN 0.051 nan 8.290 nan 0.000 0.482 209 T N 3.194 117.272 114.554 -0.794 0.000 2.821 209 T HA 0.586 4.939 4.350 0.005 0.000 0.307 209 T C -2.476 172.151 174.700 -0.121 0.000 1.034 209 T CA -0.841 61.080 62.100 -0.298 0.000 0.953 209 T CB 1.698 70.495 68.868 -0.119 0.000 0.968 209 T HN 0.332 nan 8.240 nan 0.000 0.462 210 P HA 0.231 nan 4.420 nan 0.000 0.272 210 P C -0.607 176.883 177.300 0.316 0.000 1.230 210 P CA -0.486 62.700 63.100 0.144 0.000 0.788 210 P CB 0.606 32.224 31.700 -0.137 0.000 0.949 211 V N 2.731 122.855 119.914 0.350 0.000 2.333 211 V HA 0.295 4.418 4.120 0.005 0.000 0.274 211 V C 0.879 177.229 176.094 0.428 0.000 1.028 211 V CA -0.460 62.027 62.300 0.312 0.000 0.851 211 V CB 0.322 32.174 31.823 0.048 0.000 1.000 211 V HN 0.459 nan 8.190 nan 0.000 0.456 212 R N 4.033 124.725 120.500 0.321 0.000 2.357 212 R HA 0.624 4.966 4.340 0.005 0.000 0.296 212 R C 0.426 176.665 176.300 -0.100 0.000 1.052 212 R CA -0.318 55.738 56.100 -0.073 0.000 0.988 212 R CB 0.969 31.155 30.300 -0.191 0.000 1.025 212 R HN 0.833 nan 8.270 nan 0.000 0.469 213 A N 4.886 127.498 122.820 -0.347 0.000 2.573 213 A HA 0.066 4.389 4.320 0.005 0.000 0.250 213 A C 1.008 178.017 177.584 -0.958 0.000 1.049 213 A CA 0.335 51.883 52.037 -0.817 0.000 0.767 213 A CB -0.460 18.198 19.000 -0.571 0.000 0.965 213 A HN 1.086 nan 8.150 nan 0.000 0.514 214 L N 1.416 121.562 121.223 -1.795 0.000 4.813 214 L HA -0.338 4.005 4.340 0.005 0.000 0.434 214 L C 1.507 178.136 176.870 -0.402 0.000 1.106 214 L CA 0.712 54.935 54.840 -1.029 0.000 0.991 214 L CB -2.051 39.667 42.059 -0.568 0.000 2.005 214 L HN 1.931 nan 8.230 nan 0.000 0.817 215 G N 0.802 109.458 108.800 -0.239 0.000 2.203 215 G HA2 -0.318 3.645 3.960 0.005 0.000 0.263 215 G HA3 -0.318 3.645 3.960 0.005 0.000 0.263 215 G C 0.274 175.136 174.900 -0.064 0.000 1.012 215 G CA 1.210 46.301 45.100 -0.016 0.000 0.749 215 G HN 0.929 nan 8.290 nan 0.000 0.512 216 R N -2.647 117.763 120.500 -0.150 0.000 2.728 216 R HA 0.661 5.004 4.340 0.005 0.000 0.274 216 R C -0.259 175.938 176.300 -0.171 0.000 1.030 216 R CA -0.436 55.590 56.100 -0.125 0.000 0.876 216 R CB 0.029 30.266 30.300 -0.106 0.000 1.259 216 R HN 0.173 nan 8.270 nan 0.000 0.468 217 S N 1.039 116.659 115.700 -0.133 0.000 2.549 217 S HA 0.178 4.651 4.470 0.005 0.000 0.286 217 S C 0.329 174.835 174.600 -0.158 0.000 1.314 217 S CA -0.422 57.692 58.200 -0.144 0.000 1.062 217 S CB 0.101 63.239 63.200 -0.103 0.000 0.865 217 S HN 0.272 nan 8.310 nan 0.000 0.498 218 L N 2.227 123.343 121.223 -0.177 0.000 2.399 218 L HA 0.305 4.647 4.340 0.005 0.000 0.266 218 L C 0.497 177.284 176.870 -0.139 0.000 1.114 218 L CA -0.683 54.053 54.840 -0.173 0.000 0.804 218 L CB 0.482 42.423 42.059 -0.197 0.000 1.146 218 L HN 0.534 nan 8.230 nan 0.000 0.451 219 D N 1.414 121.738 120.400 -0.126 0.000 2.483 219 D HA 0.123 4.765 4.640 0.005 0.000 0.220 219 D C -0.098 176.129 176.300 -0.121 0.000 1.173 219 D CA 0.057 53.992 54.000 -0.109 0.000 0.964 219 D CB 0.599 41.343 40.800 -0.092 0.000 1.046 219 D HN 0.452 nan 8.370 nan 0.000 0.517 220 T N 2.255 116.731 114.554 -0.130 0.000 2.876 220 T HA 0.508 4.861 4.350 0.005 0.000 0.277 220 T C 0.315 174.928 174.700 -0.146 0.000 0.997 220 T CA -0.699 61.311 62.100 -0.151 0.000 0.966 220 T CB 0.500 69.267 68.868 -0.169 0.000 1.312 220 T HN 0.241 nan 8.240 nan 0.000 0.598 221 L N 2.176 123.291 121.223 -0.180 0.000 2.453 221 L HA 0.360 4.703 4.340 0.005 0.000 0.261 221 L C -1.994 174.853 176.870 -0.038 0.000 1.179 221 L CA -2.050 52.686 54.840 -0.173 0.000 0.813 221 L CB 0.421 42.214 42.059 -0.444 0.000 1.110 221 L HN 0.529 nan 8.230 nan 0.000 0.466 222 P HA 0.022 nan 4.420 nan 0.000 0.262 222 P C 0.622 177.973 177.300 0.085 0.000 1.182 222 P CA 0.867 63.998 63.100 0.052 0.000 0.761 222 P CB 0.584 32.328 31.700 0.073 0.000 0.795 223 G N 1.355 110.150 108.800 -0.008 0.000 2.176 223 G HA2 -0.182 3.780 3.960 0.005 0.000 0.253 223 G HA3 -0.182 3.780 3.960 0.005 0.000 0.253 223 G C 0.026 174.842 174.900 -0.140 0.000 0.979 223 G CA -0.290 44.777 45.100 -0.055 0.000 0.641 223 G HN 0.518 nan 8.290 nan 0.000 0.530 224 E N 0.583 120.690 120.200 -0.154 0.000 2.202 224 E HA 0.309 4.662 4.350 0.005 0.000 0.272 224 E C -0.127 176.259 176.600 -0.356 0.000 0.951 224 E CA -0.929 55.273 56.400 -0.329 0.000 0.813 224 E CB 0.971 30.532 29.700 -0.233 0.000 1.151 224 E HN 0.235 nan 8.360 nan 0.000 0.398 225 N N 2.989 121.353 118.700 -0.559 0.000 2.483 225 N HA 0.035 4.778 4.740 0.005 0.000 0.264 225 N C -1.819 173.541 175.510 -0.251 0.000 1.197 225 N CA -1.202 51.622 53.050 -0.375 0.000 0.927 225 N CB 1.019 39.244 38.487 -0.437 0.000 1.065 225 N HN 0.040 nan 8.380 nan 0.000 0.461 226 P HA -0.022 nan 4.420 nan 0.000 0.222 226 P C -0.703 176.496 177.300 -0.168 0.000 1.147 226 P CA 1.212 64.217 63.100 -0.158 0.000 0.790 226 P CB 0.237 31.863 31.700 -0.124 0.000 0.780 227 D N 0.594 120.911 120.400 -0.137 0.000 2.454 227 D HA 0.207 4.850 4.640 0.005 0.000 0.225 227 D C 0.084 176.286 176.300 -0.163 0.000 1.081 227 D CA 0.051 53.937 54.000 -0.191 0.000 0.864 227 D CB 0.805 41.564 40.800 -0.069 0.000 1.040 227 D HN 0.180 nan 8.370 nan 0.000 0.517 228 Q N 1.569 121.170 119.800 -0.332 0.000 2.353 228 Q HA 0.507 4.849 4.340 0.005 0.000 0.268 228 Q C -1.117 174.731 176.000 -0.252 0.000 1.045 228 Q CA -0.813 54.932 55.803 -0.096 0.000 0.811 228 Q CB 2.290 30.986 28.738 -0.071 0.000 1.305 228 Q HN 0.359 nan 8.270 nan 0.000 0.447 229 Y N -0.617 119.821 120.300 0.230 0.000 2.545 229 Y HA 0.416 4.969 4.550 0.004 0.000 0.348 229 Y C -0.233 175.798 175.900 0.219 0.000 1.002 229 Y CA -1.182 57.057 58.100 0.233 0.000 1.039 229 Y CB 1.297 39.925 38.460 0.281 0.000 1.271 229 Y HN 0.280 nan 8.280 nan 0.000 0.467 230 V N 2.545 122.688 119.914 0.383 0.000 2.572 230 V HA 0.591 4.714 4.120 0.005 0.000 0.291 230 V C 0.147 176.448 176.094 0.344 0.000 1.039 230 V CA 0.023 62.519 62.300 0.327 0.000 1.055 230 V CB 0.192 32.163 31.823 0.248 0.000 0.969 230 V HN 0.845 nan 8.190 nan 0.000 0.482 231 A N 5.271 128.331 122.820 0.400 0.000 2.556 231 A HA 0.903 5.226 4.320 0.005 0.000 0.294 231 A C -1.450 176.478 177.584 0.573 0.000 1.091 231 A CA -0.634 51.696 52.037 0.488 0.000 0.704 231 A CB 1.772 21.009 19.000 0.395 0.000 1.300 231 A HN 0.802 nan 8.150 nan 0.000 0.406 232 L N 0.415 121.894 121.223 0.426 0.000 2.365 232 L HA 0.924 5.267 4.340 0.005 0.000 0.273 232 L C -1.255 175.619 176.870 0.006 0.000 1.000 232 L CA -0.162 54.738 54.840 0.099 0.000 0.819 232 L CB 1.582 43.431 42.059 -0.350 0.000 1.284 232 L HN 0.835 nan 8.230 nan 0.000 0.418 233 W N 4.084 125.016 121.300 -0.614 0.000 3.055 233 W HA 0.621 5.283 4.660 0.003 0.000 0.340 233 W C -1.746 174.298 176.519 -0.793 0.000 1.180 233 W CA -1.014 55.882 57.345 -0.749 0.000 1.077 233 W CB 1.386 29.926 29.460 -1.534 0.000 1.479 233 W HN 0.380 nan 8.180 nan 0.000 0.593 234 Y N 2.372 122.187 120.300 -0.809 0.000 2.457 234 Y HA 0.423 4.975 4.550 0.004 0.000 0.343 234 Y C -0.143 175.047 175.900 -1.183 0.000 0.994 234 Y CA -0.897 56.740 58.100 -0.773 0.000 1.031 234 Y CB 2.236 40.414 38.460 -0.470 0.000 1.246 234 Y HN 0.028 nan 8.280 nan 0.000 0.449 235 Q N 1.550 120.738 119.800 -1.019 0.000 2.274 235 Q HA 0.302 4.645 4.340 0.005 0.000 0.268 235 Q C -0.384 175.061 176.000 -0.924 0.000 1.015 235 Q CA -0.564 54.475 55.803 -1.273 0.000 0.775 235 Q CB 2.096 29.532 28.738 -2.170 0.000 1.256 235 Q HN 0.846 nan 8.270 nan 0.000 0.442 236 S N 1.536 116.935 115.700 -0.501 0.000 3.549 236 S HA -0.249 4.224 4.470 0.005 0.000 0.366 236 S C 0.950 175.506 174.600 -0.073 0.000 1.012 236 S CA 1.207 59.306 58.200 -0.168 0.000 1.141 236 S CB -1.413 61.789 63.200 0.003 0.000 0.910 236 S HN 1.168 nan 8.310 nan 0.000 0.471 237 G N -0.211 108.551 108.800 -0.062 0.000 2.189 237 G HA2 -0.305 3.658 3.960 0.005 0.000 0.267 237 G HA3 -0.305 3.658 3.960 0.005 0.000 0.267 237 G C -0.308 174.591 174.900 -0.001 0.000 0.975 237 G CA 0.626 45.743 45.100 0.029 0.000 0.644 237 G HN 0.706 nan 8.290 nan 0.000 0.537 238 E N 1.691 121.742 120.200 -0.247 0.000 2.197 238 E HA 0.406 4.759 4.350 0.005 0.000 0.281 238 E C -2.398 173.916 176.600 -0.476 0.000 0.995 238 E CA -2.052 54.026 56.400 -0.538 0.000 0.808 238 E CB 1.889 31.349 29.700 -0.401 0.000 1.093 238 E HN 0.186 nan 8.360 nan 0.000 0.394 239 P HA 0.059 nan 4.420 nan 0.000 0.276 239 P C -0.576 176.467 177.300 -0.429 0.000 1.235 239 P CA -0.013 62.647 63.100 -0.733 0.000 0.772 239 P CB 1.024 32.445 31.700 -0.466 0.000 0.871 243 R N -0.594 119.784 120.500 -0.203 0.000 2.670 243 R HA 0.787 5.130 4.340 0.005 0.000 0.289 243 R C -0.417 175.934 176.300 0.085 0.000 0.965 243 R CA -0.833 55.294 56.100 0.046 0.000 0.899 243 R CB 1.873 32.248 30.300 0.126 0.000 1.173 243 R HN 0.907 nan 8.270 nan 0.000 0.456 244 I N -0.832 119.897 120.570 0.265 0.000 2.797 244 I HA 0.834 5.007 4.170 0.005 0.000 0.307 244 I C -1.177 175.340 176.117 0.667 0.000 1.033 244 I CA -1.094 60.381 61.300 0.291 0.000 1.071 244 I CB 1.628 39.721 38.000 0.156 0.000 1.255 244 I HN 0.944 nan 8.210 nan 0.000 0.445 245 W N 2.432 123.918 121.300 0.310 0.000 3.075 245 W HA 0.536 5.198 4.660 0.003 0.000 0.334 245 W C -1.577 174.969 176.519 0.045 0.000 1.243 245 W CA -1.015 56.465 57.345 0.225 0.000 1.170 245 W CB 0.560 30.067 29.460 0.078 0.000 1.452 245 W HN 0.518 nan 8.180 nan 0.000 0.572 246 N N 2.051 120.580 118.700 -0.286 0.000 2.415 246 N HA 0.125 4.868 4.740 0.005 0.000 0.246 246 N C -1.372 174.048 175.510 -0.150 0.000 1.078 246 N CA -0.035 52.654 53.050 -0.601 0.000 0.942 246 N CB 0.728 38.445 38.487 -1.283 0.000 1.140 246 N HN 0.569 nan 8.380 nan 0.000 0.501 247 D N 2.588 122.919 120.400 -0.115 0.000 2.473 247 D HA 0.376 5.019 4.640 0.005 0.000 0.226 247 D C 0.745 177.037 176.300 -0.013 0.000 1.089 247 D CA -0.134 53.868 54.000 0.003 0.000 0.883 247 D CB -0.150 40.640 40.800 -0.018 0.000 1.029 247 D HN 0.719 nan 8.370 nan 0.000 0.517 248 G N 2.735 111.528 108.800 -0.011 0.000 2.249 248 G HA2 -0.087 3.876 3.960 0.005 0.000 0.273 248 G HA3 -0.087 3.876 3.960 0.005 0.000 0.273 248 G C 1.089 175.983 174.900 -0.011 0.000 1.036 248 G CA 0.496 45.590 45.100 -0.009 0.000 0.824 248 G HN 1.558 nan 8.290 nan 0.000 0.504 249 G N -1.818 106.961 108.800 -0.034 0.000 2.175 249 G HA2 -0.230 3.733 3.960 0.005 0.000 0.244 249 G HA3 -0.230 3.733 3.960 0.005 0.000 0.244 249 G C 0.269 175.214 174.900 0.076 0.000 0.982 249 G CA 1.052 46.156 45.100 0.007 0.000 0.641 249 G HN 1.038 nan 8.290 nan 0.000 0.527 250 K N -0.090 120.341 120.400 0.052 0.000 2.259 250 K HA 0.654 4.977 4.320 0.005 0.000 0.249 250 K C 0.281 176.934 176.600 0.087 0.000 0.942 250 K CA -1.065 55.263 56.287 0.069 0.000 0.816 250 K CB 1.910 34.422 32.500 0.021 0.000 1.155 250 K HN 0.167 nan 8.250 nan 0.000 0.428 251 I N 2.483 123.110 120.570 0.094 0.000 2.587 251 I HA 0.044 4.216 4.170 0.005 0.000 0.284 251 I C 0.190 176.203 176.117 -0.173 0.000 1.134 251 I CA 0.218 61.544 61.300 0.042 0.000 1.410 251 I CB 0.641 38.592 38.000 -0.081 0.000 1.392 251 I HN 0.585 nan 8.210 nan 0.000 0.545 252 A N 5.640 128.193 122.820 -0.446 0.000 2.374 252 A HA 0.964 5.286 4.320 0.005 0.000 0.317 252 A C -0.624 176.315 177.584 -1.076 0.000 1.094 252 A CA -0.456 51.077 52.037 -0.840 0.000 0.765 252 A CB 1.631 19.847 19.000 -1.308 0.000 1.268 252 A HN 0.804 nan 8.150 nan 0.000 0.438 253 A N -0.253 122.077 122.820 -0.817 0.000 2.556 253 A HA 0.757 5.080 4.320 0.005 0.000 0.294 253 A C -0.999 176.470 177.584 -0.193 0.000 1.091 253 A CA -0.323 51.425 52.037 -0.483 0.000 0.704 253 A CB 1.217 20.041 19.000 -0.293 0.000 1.300 253 A HN 2.101 nan 8.150 nan 0.000 0.406 254 C N 1.048 120.259 119.300 -0.147 0.000 2.608 254 C HA 0.854 5.317 4.460 0.005 0.000 0.325 254 C C -1.759 173.011 174.990 -0.366 0.000 1.147 254 C CA -0.842 58.148 59.018 -0.046 0.000 1.359 254 C CB -0.322 27.557 27.740 0.232 0.000 1.912 254 C HN 0.646 nan 8.230 nan 0.000 0.466 255 F N 3.211 123.256 119.950 0.159 0.000 2.577 255 F HA 0.721 5.251 4.527 0.004 0.000 0.318 255 F C 0.749 176.805 175.800 0.426 0.000 1.065 255 F CA -0.283 57.870 58.000 0.254 0.000 0.929 255 F CB 2.154 41.280 39.000 0.211 0.000 1.237 255 F HN 0.792 nan 8.300 nan 0.000 0.468 256 G N 0.745 109.902 108.800 0.595 0.000 2.470 256 G HA2 0.532 4.495 3.960 0.005 0.000 0.320 256 G HA3 0.532 4.495 3.960 0.005 0.000 0.320 256 G C -2.475 172.805 174.900 0.633 0.000 1.245 256 G CA -0.639 44.788 45.100 0.546 0.000 0.935 256 G HN 0.735 nan 8.290 nan 0.000 0.476 257 W N 1.115 122.680 121.300 0.442 0.000 3.464 257 W HA 0.453 5.115 4.660 0.003 0.000 0.292 257 W C 0.621 177.308 176.519 0.281 0.000 1.262 257 W CA 0.130 57.661 57.345 0.310 0.000 1.202 257 W CB 1.019 30.632 29.460 0.255 0.000 1.334 257 W HN 1.597 nan 8.180 nan 0.000 0.561 258 G N 2.466 110.721 108.800 -0.909 0.000 2.283 258 G HA2 0.170 4.133 3.960 0.005 0.000 0.280 258 G HA3 0.170 4.133 3.960 0.005 0.000 0.280 258 G C 1.095 175.585 174.900 -0.683 0.000 1.029 258 G CA 1.620 46.099 45.100 -1.035 0.000 0.840 258 G HN 2.385 nan 8.290 nan 0.000 0.505 259 G N -2.317 106.221 108.800 -0.436 0.000 2.162 259 G HA2 -0.211 3.751 3.960 0.005 0.000 0.260 259 G HA3 -0.211 3.751 3.960 0.005 0.000 0.260 259 G C 0.147 174.863 174.900 -0.305 0.000 0.976 259 G CA 1.233 46.118 45.100 -0.358 0.000 0.655 259 G HN 1.488 nan 8.290 nan 0.000 0.533 260 H N -0.551 118.566 119.070 0.078 0.000 2.710 260 H HA 0.715 5.274 4.556 0.005 0.000 0.361 260 H C -0.187 175.168 175.328 0.045 0.000 1.175 260 H CA -0.626 55.416 56.048 -0.010 0.000 1.206 260 H CB 1.609 31.250 29.762 -0.202 0.000 1.750 260 H HN 0.232 nan 8.280 nan 0.000 0.553 261 E N 1.231 121.477 120.200 0.076 0.000 2.191 261 E HA 0.241 4.594 4.350 0.005 0.000 0.278 261 E C -1.489 175.076 176.600 -0.057 0.000 0.972 261 E CA -0.801 55.668 56.400 0.114 0.000 0.804 261 E CB 0.837 30.589 29.700 0.086 0.000 1.110 261 E HN 0.509 nan 8.360 nan 0.000 0.394 262 Y N 2.978 123.442 120.300 0.273 0.000 2.338 262 Y HA 0.380 4.933 4.550 0.005 0.000 0.328 262 Y C 0.671 176.641 175.900 0.116 0.000 0.965 262 Y CA -0.653 57.581 58.100 0.222 0.000 1.208 262 Y CB 1.651 40.299 38.460 0.314 0.000 1.132 262 Y HN 0.525 nan 8.280 nan 0.000 0.469 263 R N 1.448 122.067 120.500 0.198 0.000 2.531 263 R HA 0.146 4.488 4.340 0.005 0.000 0.316 263 R C -0.401 175.956 176.300 0.096 0.000 0.955 263 R CA -0.007 56.178 56.100 0.142 0.000 1.120 263 R CB 1.054 31.442 30.300 0.145 0.000 1.361 263 R HN 0.765 nan 8.270 nan 0.000 0.534 264 Q N -0.407 119.458 119.800 0.108 0.000 2.501 264 Q HA 0.377 4.720 4.340 0.005 0.000 0.288 264 Q C -1.048 175.024 176.000 0.119 0.000 1.051 264 Q CA -0.942 54.912 55.803 0.086 0.000 0.788 264 Q CB 1.701 30.486 28.738 0.078 0.000 1.469 264 Q HN -0.134 nan 8.270 nan 0.000 0.416 265 K N 0.613 121.072 120.400 0.099 0.000 3.071 265 K HA -0.173 4.149 4.320 0.005 0.000 0.265 265 K C 0.475 177.180 176.600 0.175 0.000 1.060 265 K CA 0.354 56.717 56.287 0.126 0.000 0.767 265 K CB -1.096 31.487 32.500 0.139 0.000 1.241 265 K HN 0.593 nan 8.250 nan 0.000 0.486 266 I N -0.410 120.220 120.570 0.100 0.000 2.406 266 I HA -0.092 4.080 4.170 0.005 0.000 0.249 266 I C 1.954 178.206 176.117 0.225 0.000 1.122 266 I CA 2.149 63.468 61.300 0.031 0.000 1.431 266 I CB -1.592 36.268 38.000 -0.233 0.000 1.087 266 I HN 0.664 nan 8.210 nan 0.000 0.424 267 G N 0.578 109.474 108.800 0.159 0.000 2.527 267 G HA2 -0.272 3.691 3.960 0.005 0.000 0.268 267 G HA3 -0.272 3.691 3.960 0.005 0.000 0.268 267 G C 0.130 175.156 174.900 0.210 0.000 1.175 267 G CA 0.081 45.293 45.100 0.187 0.000 0.962 267 G HN 0.307 nan 8.290 nan 0.000 0.560 268 S N 1.039 116.892 115.700 0.255 0.000 2.510 268 S HA 0.527 4.999 4.470 0.005 0.000 0.279 268 S C 0.655 175.434 174.600 0.299 0.000 1.284 268 S CA 0.608 58.955 58.200 0.246 0.000 1.059 268 S CB -0.117 63.245 63.200 0.269 0.000 0.901 268 S HN 1.129 nan 8.310 nan 0.000 0.491 269 I N 0.849 121.566 120.570 0.245 0.000 3.239 269 I HA 0.625 4.798 4.170 0.005 0.000 0.314 269 I C -1.023 175.236 176.117 0.238 0.000 1.126 269 I CA -1.273 60.188 61.300 0.267 0.000 0.973 269 I CB 1.886 40.045 38.000 0.265 0.000 1.252 269 I HN 0.329 nan 8.210 nan 0.000 0.463 270 Q N 2.376 122.327 119.800 0.251 0.000 2.340 270 Q HA 0.640 4.983 4.340 0.005 0.000 0.268 270 Q C -1.331 174.931 176.000 0.437 0.000 1.031 270 Q CA -0.621 55.354 55.803 0.287 0.000 0.804 270 Q CB 3.118 31.959 28.738 0.172 0.000 1.286 270 Q HN 0.527 nan 8.270 nan 0.000 0.448 271 I N 2.824 123.608 120.570 0.357 0.000 2.377 271 I HA 0.215 4.387 4.170 0.005 0.000 0.293 271 I C -0.569 175.598 176.117 0.084 0.000 0.987 271 I CA -1.002 60.435 61.300 0.228 0.000 1.185 271 I CB 1.195 39.214 38.000 0.031 0.000 1.341 271 I HN 0.370 nan 8.210 nan 0.000 0.455 272 L N 7.886 129.092 121.223 -0.028 0.000 2.367 272 L HA 0.278 4.621 4.340 0.005 0.000 0.275 272 L C -1.157 175.699 176.870 -0.024 0.000 1.129 272 L CA 0.472 55.026 54.840 -0.477 0.000 0.839 272 L CB 0.012 41.612 42.059 -0.764 0.000 1.133 272 L HN 0.268 nan 8.230 nan 0.000 0.453 273 Y N 2.905 123.110 120.300 -0.158 0.000 2.429 273 Y HA 0.384 4.937 4.550 0.004 0.000 0.342 273 Y C -0.049 175.889 175.900 0.063 0.000 1.004 273 Y CA -1.371 56.715 58.100 -0.024 0.000 1.075 273 Y CB 1.487 39.952 38.460 0.010 0.000 1.214 273 Y HN 0.609 nan 8.280 nan 0.000 0.455 274 E N 3.681 124.023 120.200 0.235 0.000 2.130 274 E HA 0.373 4.725 4.350 0.005 0.000 0.284 274 E C -0.964 175.669 176.600 0.056 0.000 1.018 274 E CA -0.337 56.195 56.400 0.219 0.000 0.817 274 E CB 0.589 30.420 29.700 0.218 0.000 1.078 274 E HN 0.596 nan 8.360 nan 0.000 0.396 275 L N 5.539 126.748 121.223 -0.024 0.000 2.464 275 L HA 0.259 4.602 4.340 0.005 0.000 0.264 275 L C -1.895 174.902 176.870 -0.122 0.000 1.199 275 L CA -1.977 52.803 54.840 -0.099 0.000 0.818 275 L CB 0.077 42.014 42.059 -0.203 0.000 1.102 275 L HN 0.520 nan 8.230 nan 0.000 0.473 276 P HA -0.038 nan 4.420 nan 0.000 0.266 276 P C 0.236 177.463 177.300 -0.123 0.000 1.195 276 P CA 0.070 63.116 63.100 -0.090 0.000 0.768 276 P CB 0.555 32.215 31.700 -0.065 0.000 0.838 277 E N 3.038 123.179 120.200 -0.099 0.000 2.118 277 E HA -0.242 4.110 4.350 0.005 0.000 0.195 277 E C 1.732 178.262 176.600 -0.118 0.000 0.992 277 E CA 1.415 57.744 56.400 -0.118 0.000 0.804 277 E CB -0.333 29.322 29.700 -0.075 0.000 0.741 277 E HN 0.512 nan 8.360 nan 0.000 0.458 278 A N 0.931 123.703 122.820 -0.081 0.000 2.070 278 A HA -0.112 4.211 4.320 0.005 0.000 0.220 278 A C 2.121 179.665 177.584 -0.065 0.000 1.159 278 A CA 1.353 53.356 52.037 -0.058 0.000 0.656 278 A CB -0.661 18.322 19.000 -0.028 0.000 0.800 278 A HN 0.573 nan 8.150 nan 0.000 0.453 279 I N -2.573 117.930 120.570 -0.111 0.000 4.070 279 I HA 0.219 4.391 4.170 0.005 0.000 0.328 279 I C 0.710 176.667 176.117 -0.267 0.000 1.298 279 I CA -0.465 60.746 61.300 -0.149 0.000 1.173 279 I CB 0.067 37.949 38.000 -0.196 0.000 1.051 279 I HN 0.254 nan 8.210 nan 0.000 0.409 280 R N 1.203 121.519 120.500 -0.308 0.000 2.457 280 R HA 0.538 4.881 4.340 0.005 0.000 0.284 280 R C 0.582 176.654 176.300 -0.379 0.000 1.024 280 R CA -0.051 55.766 56.100 -0.471 0.000 1.025 280 R CB 1.061 30.936 30.300 -0.707 0.000 1.063 280 R HN 0.042 nan 8.270 nan 0.000 0.493 281 G N 2.107 110.699 108.800 -0.345 0.000 3.233 281 G HA2 0.213 4.176 3.960 0.005 0.000 0.234 281 G HA3 0.213 4.176 3.960 0.005 0.000 0.234 281 G C -0.552 174.332 174.900 -0.027 0.000 1.137 281 G CA -0.335 44.703 45.100 -0.103 0.000 0.763 281 G HN 0.626 nan 8.290 nan 0.000 0.549 282 F N -1.675 118.157 119.950 -0.198 0.000 2.693 282 F HA 0.650 5.180 4.527 0.004 0.000 0.309 282 F C -1.768 173.857 175.800 -0.291 0.000 1.129 282 F CA -1.869 55.981 58.000 -0.250 0.000 0.948 282 F CB 1.042 39.878 39.000 -0.272 0.000 1.315 282 F HN -0.223 nan 8.300 nan 0.000 0.447 283 D N 0.616 120.957 120.400 -0.099 0.000 2.340 283 D HA 0.315 4.958 4.640 0.005 0.000 0.240 283 D C -1.406 174.969 176.300 0.126 0.000 1.001 283 D CA -0.216 53.741 54.000 -0.072 0.000 0.888 283 D CB 2.481 43.305 40.800 0.039 0.000 1.310 283 D HN 0.604 nan 8.370 nan 0.000 0.474 284 Y N 0.199 120.669 120.300 0.284 0.000 2.376 284 Y HA 0.388 4.941 4.550 0.005 0.000 0.325 284 Y C 0.390 176.431 175.900 0.235 0.000 1.199 284 Y CA -0.357 57.899 58.100 0.260 0.000 1.206 284 Y CB 1.638 40.164 38.460 0.110 0.000 1.229 284 Y HN 0.231 nan 8.280 nan 0.000 0.480 285 D N 0.547 121.094 120.400 0.246 0.000 2.648 285 D HA 0.233 4.876 4.640 0.005 0.000 0.244 285 D C -2.107 174.070 176.300 -0.206 0.000 1.244 285 D CA -0.899 53.088 54.000 -0.022 0.000 0.772 285 D CB 1.111 41.685 40.800 -0.375 0.000 1.379 285 D HN 0.336 nan 8.370 nan 0.000 0.428 286 W N 2.235 123.469 121.300 -0.109 0.000 2.361 286 W HA 0.507 5.170 4.660 0.004 0.000 0.309 286 W C 0.289 176.714 176.519 -0.156 0.000 1.122 286 W CA -0.526 56.767 57.345 -0.086 0.000 1.208 286 W CB 1.106 30.539 29.460 -0.045 0.000 1.246 286 W HN -0.165 nan 8.180 nan 0.000 0.490 287 K N 3.566 123.980 120.400 0.023 0.000 2.318 287 K HA 0.483 4.806 4.320 0.005 0.000 0.249 287 K C -2.545 174.074 176.600 0.032 0.000 0.942 287 K CA -2.389 53.855 56.287 -0.072 0.000 0.808 287 K CB 1.332 33.708 32.500 -0.207 0.000 1.189 287 K HN 0.048 nan 8.250 nan 0.000 0.428 288 P HA 0.031 nan 4.420 nan 0.000 0.266 288 P C 0.619 177.983 177.300 0.107 0.000 1.195 288 P CA -0.072 63.079 63.100 0.086 0.000 0.768 288 P CB 0.279 32.010 31.700 0.052 0.000 0.838 289 F N 6.055 126.025 119.950 0.034 0.000 2.087 289 F HA -0.179 4.350 4.527 0.005 0.000 0.299 289 F C -0.860 174.920 175.800 -0.034 0.000 1.100 289 F CA 2.131 60.151 58.000 0.033 0.000 1.226 289 F CB -1.511 37.531 39.000 0.071 0.000 0.983 289 F HN 0.399 nan 8.300 nan 0.000 0.479 290 P HA -0.181 nan 4.420 nan 0.000 0.218 290 P C 1.259 178.492 177.300 -0.111 0.000 1.149 290 P CA 1.735 64.809 63.100 -0.044 0.000 0.817 290 P CB -0.148 31.527 31.700 -0.042 0.000 0.785 291 E N -0.037 120.117 120.200 -0.076 0.000 2.072 291 E HA -0.124 4.228 4.350 0.005 0.000 0.190 291 E C 1.975 178.517 176.600 -0.097 0.000 0.982 291 E CA 0.922 57.276 56.400 -0.076 0.000 0.803 291 E CB -0.505 29.161 29.700 -0.057 0.000 0.755 291 E HN 0.028 nan 8.360 nan 0.000 0.453 292 A N 1.273 124.020 122.820 -0.122 0.000 1.986 292 A HA -0.144 4.179 4.320 0.005 0.000 0.220 292 A C 2.313 179.805 177.584 -0.152 0.000 1.171 292 A CA 1.757 53.728 52.037 -0.110 0.000 0.640 292 A CB -0.709 18.202 19.000 -0.147 0.000 0.811 292 A HN 0.395 nan 8.150 nan 0.000 0.451 293 A N -0.833 121.782 122.820 -0.341 0.000 2.209 293 A HA -0.042 4.280 4.320 0.005 0.000 0.212 293 A C 1.612 178.735 177.584 -0.767 0.000 1.158 293 A CA 0.958 52.720 52.037 -0.459 0.000 0.742 293 A CB -0.389 18.350 19.000 -0.435 0.000 0.790 293 A HN 0.688 nan 8.150 nan 0.000 0.472 294 Q N -0.328 119.194 119.800 -0.465 0.000 2.225 294 Q HA 0.102 4.445 4.340 0.005 0.000 0.222 294 Q C 0.741 176.542 176.000 -0.332 0.000 0.887 294 Q CA -0.228 55.327 55.803 -0.413 0.000 0.958 294 Q CB -0.386 28.241 28.738 -0.186 0.000 1.058 294 Q HN 0.877 nan 8.270 nan 0.000 0.459 295 F N -1.132 118.792 119.950 -0.043 0.000 2.271 295 F HA -0.103 4.427 4.527 0.005 0.000 0.302 295 F C 1.823 177.601 175.800 -0.036 0.000 1.063 295 F CA 1.015 58.994 58.000 -0.035 0.000 1.362 295 F CB -1.213 37.744 39.000 -0.072 0.000 1.060 295 F HN 0.029 nan 8.300 nan 0.000 0.521 296 G N 0.283 109.118 108.800 0.059 0.000 2.432 296 G HA2 -0.096 3.867 3.960 0.005 0.000 0.219 296 G HA3 -0.096 3.867 3.960 0.005 0.000 0.219 296 G C 1.827 176.750 174.900 0.038 0.000 1.135 296 G CA 0.794 45.957 45.100 0.106 0.000 0.767 296 G HN 0.648 nan 8.290 nan 0.000 0.550 297 A N 0.231 123.046 122.820 -0.008 0.000 2.070 297 A HA 0.117 4.440 4.320 0.005 0.000 0.220 297 A C 1.483 179.072 177.584 0.009 0.000 1.159 297 A CA 1.367 53.401 52.037 -0.004 0.000 0.656 297 A CB -0.248 18.743 19.000 -0.015 0.000 0.800 297 A HN 0.350 nan 8.150 nan 0.000 0.453 298 K N -0.491 119.929 120.400 0.033 0.000 3.244 298 K HA -0.205 4.118 4.320 0.005 0.000 0.270 298 K C 0.067 176.651 176.600 -0.027 0.000 1.016 298 K CA 1.188 57.486 56.287 0.018 0.000 0.754 298 K CB -1.519 30.987 32.500 0.010 0.000 1.326 298 K HN 0.892 nan 8.250 nan 0.000 0.465 299 E N -0.595 119.590 120.200 -0.024 0.000 2.587 299 E HA 0.072 4.425 4.350 0.005 0.000 0.260 299 E C 0.212 176.703 176.600 -0.182 0.000 0.928 299 E CA -0.321 56.014 56.400 -0.108 0.000 1.084 299 E CB -0.044 29.634 29.700 -0.036 0.000 2.100 299 E HN 0.256 nan 8.360 nan 0.000 0.551 300 W N 1.774 123.082 121.300 0.014 0.000 2.322 300 W HA 0.408 5.070 4.660 0.005 0.000 0.307 300 W C -0.116 176.425 176.519 0.037 0.000 1.220 300 W CA -0.172 57.185 57.345 0.021 0.000 1.210 300 W CB 0.593 30.063 29.460 0.016 0.000 1.223 300 W HN 0.106 nan 8.180 nan 0.000 0.511 301 I N 5.786 126.514 120.570 0.263 0.000 2.465 301 I HA 0.280 4.453 4.170 0.005 0.000 0.291 301 I C -2.113 174.124 176.117 0.200 0.000 1.014 301 I CA -2.625 58.797 61.300 0.203 0.000 1.093 301 I CB 1.881 39.954 38.000 0.121 0.000 1.267 301 I HN 0.009 nan 8.210 nan 0.000 0.431 302 P HA -0.000 nan 4.420 nan 0.000 0.267 302 P C -0.309 177.100 177.300 0.182 0.000 1.200 302 P CA -0.143 63.035 63.100 0.129 0.000 0.772 302 P CB 0.463 32.215 31.700 0.085 0.000 0.855 303 V N 4.115 124.099 119.914 0.117 0.000 2.585 303 V HA 0.139 4.262 4.120 0.005 0.000 0.296 303 V C 0.472 176.669 176.094 0.173 0.000 1.035 303 V CA 0.585 62.949 62.300 0.107 0.000 1.084 303 V CB -0.801 31.045 31.823 0.039 0.000 0.953 303 V HN 0.773 nan 8.190 nan 0.000 0.483 304 H N 1.737 120.840 119.070 0.054 0.000 2.894 304 H HA 0.804 5.362 4.556 0.004 0.000 0.367 304 H C -1.504 173.847 175.328 0.039 0.000 1.144 304 H CA -1.147 54.920 56.048 0.031 0.000 1.180 304 H CB 1.672 31.412 29.762 -0.037 0.000 1.758 304 H HN 0.280 nan 8.280 nan 0.000 0.541 305 V N 2.656 122.601 119.914 0.052 0.000 2.448 305 V HA 0.235 4.358 4.120 0.005 0.000 0.295 305 V C -0.637 175.490 176.094 0.054 0.000 1.025 305 V CA -0.666 61.618 62.300 -0.026 0.000 0.859 305 V CB 1.508 33.258 31.823 -0.121 0.000 0.988 305 V HN 0.833 nan 8.190 nan 0.000 0.431 306 D N 2.484 122.923 120.400 0.065 0.000 2.175 306 D HA 0.602 5.245 4.640 0.005 0.000 0.248 306 D C -0.566 175.793 176.300 0.098 0.000 1.047 306 D CA 0.062 54.115 54.000 0.090 0.000 0.883 306 D CB 1.496 42.342 40.800 0.077 0.000 1.180 306 D HN 0.759 nan 8.370 nan 0.000 0.438 307 H N -0.711 118.337 119.070 -0.036 0.000 3.046 307 H HA 0.120 4.679 4.556 0.005 0.000 0.361 307 H C 0.950 176.225 175.328 -0.087 0.000 1.235 307 H CA -0.619 55.379 56.048 -0.084 0.000 1.146 307 H CB 1.087 30.773 29.762 -0.128 0.000 1.859 307 H HN 0.489 nan 8.280 nan 0.000 0.548 308 H N 2.238 120.995 119.070 -0.523 0.000 2.491 308 H HA 0.016 4.575 4.556 0.004 0.000 0.290 308 H C 0.350 175.663 175.328 -0.026 0.000 1.050 308 H CA 0.888 56.793 56.048 -0.237 0.000 1.309 308 H CB 0.256 29.851 29.762 -0.278 0.000 1.392 308 H HN 0.395 nan 8.280 nan 0.000 0.554 309 K N 0.837 121.184 120.400 -0.088 0.000 2.487 309 K HA 0.184 4.507 4.320 0.005 0.000 0.192 309 K C 0.210 176.874 176.600 0.106 0.000 1.027 309 K CA 0.504 56.857 56.287 0.110 0.000 1.054 309 K CB 0.618 33.199 32.500 0.135 0.000 0.824 309 K HN 0.529 nan 8.250 nan 0.000 0.510 310 G N 1.427 110.285 108.800 0.097 0.000 2.397 310 G HA2 -0.103 3.860 3.960 0.005 0.000 0.453 310 G HA3 -0.103 3.860 3.960 0.005 0.000 0.453 310 G C -1.524 173.421 174.900 0.075 0.000 1.579 310 G CA -1.129 44.014 45.100 0.072 0.000 0.906 310 G HN 0.006 nan 8.290 nan 0.000 0.675 311 N N 0.809 119.535 118.700 0.043 0.000 2.499 311 N HA 0.550 5.293 4.740 0.005 0.000 0.281 311 N C 0.185 175.735 175.510 0.067 0.000 1.098 311 N CA -0.308 52.773 53.050 0.052 0.000 0.979 311 N CB 1.423 39.910 38.487 -0.000 0.000 1.121 311 N HN 0.427 nan 8.380 nan 0.000 0.466 312 I N 0.965 121.584 120.570 0.081 0.000 2.441 312 I HA 0.328 4.501 4.170 0.005 0.000 0.295 312 I C 0.301 176.490 176.117 0.121 0.000 0.994 312 I CA -0.469 60.886 61.300 0.090 0.000 1.144 312 I CB 1.230 39.262 38.000 0.053 0.000 1.314 312 I HN 0.263 nan 8.210 nan 0.000 0.445 313 S N 6.444 122.229 115.700 0.142 0.000 2.566 313 S HA 0.649 5.122 4.470 0.005 0.000 0.298 313 S C -2.614 172.089 174.600 0.172 0.000 1.083 313 S CA -1.260 57.031 58.200 0.151 0.000 0.978 313 S CB 2.321 65.600 63.200 0.132 0.000 1.073 313 S HN 0.360 nan 8.310 nan 0.000 0.491 314 P HA 0.542 nan 4.420 nan 0.000 0.275 314 P C -1.505 175.958 177.300 0.271 0.000 1.227 314 P CA -0.297 62.934 63.100 0.217 0.000 0.781 314 P CB 0.628 32.426 31.700 0.162 0.000 0.906 315 A N 2.319 125.362 122.820 0.371 0.000 2.540 315 A HA 0.493 4.816 4.320 0.005 0.000 0.297 315 A C -1.189 176.579 177.584 0.308 0.000 1.056 315 A CA -0.565 51.708 52.037 0.393 0.000 0.700 315 A CB 1.037 20.214 19.000 0.296 0.000 1.280 315 A HN 0.258 nan 8.150 nan 0.000 0.398 316 V N 3.141 123.204 119.914 0.249 0.000 2.406 316 V HA 0.363 4.485 4.120 0.005 0.000 0.272 316 V C -0.229 175.899 176.094 0.057 0.000 1.043 316 V CA -0.196 62.131 62.300 0.045 0.000 0.915 316 V CB 0.739 32.483 31.823 -0.133 0.000 0.988 316 V HN 0.710 nan 8.190 nan 0.000 0.466 317 L N 5.791 127.026 121.223 0.021 0.000 2.360 317 L HA 0.491 4.834 4.340 0.005 0.000 0.271 317 L C -0.052 176.792 176.870 -0.043 0.000 1.057 317 L CA -0.166 54.675 54.840 0.003 0.000 0.803 317 L CB 1.236 43.294 42.059 -0.003 0.000 1.207 317 L HN 0.360 nan 8.230 nan 0.000 0.445 318 I N 3.191 123.735 120.570 -0.044 0.000 2.307 318 I HA 0.347 4.520 4.170 0.005 0.000 0.289 318 I C -0.455 175.616 176.117 -0.076 0.000 1.021 318 I CA -0.334 60.928 61.300 -0.065 0.000 1.224 318 I CB 1.092 39.063 38.000 -0.049 0.000 1.376 318 I HN 0.121 nan 8.210 nan 0.000 0.470 319 V N 5.880 125.731 119.914 -0.106 0.000 2.483 319 V HA 0.357 4.480 4.120 0.005 0.000 0.297 319 V C -0.247 175.771 176.094 -0.128 0.000 1.027 319 V CA -0.602 61.626 62.300 -0.119 0.000 0.855 319 V CB 1.665 33.389 31.823 -0.165 0.000 0.995 319 V HN 0.748 nan 8.190 nan 0.000 0.424 320 D N 4.021 124.366 120.400 -0.093 0.000 2.800 320 D HA -0.180 4.462 4.640 0.005 0.000 0.232 320 D C 1.364 177.617 176.300 -0.079 0.000 1.137 320 D CA 1.852 55.804 54.000 -0.081 0.000 0.718 320 D CB -1.175 39.570 40.800 -0.091 0.000 1.084 320 D HN 1.465 nan 8.370 nan 0.000 0.432 321 G N -1.367 107.389 108.800 -0.073 0.000 2.168 321 G HA2 -0.370 3.593 3.960 0.005 0.000 0.263 321 G HA3 -0.370 3.593 3.960 0.005 0.000 0.263 321 G C 0.335 175.186 174.900 -0.081 0.000 0.977 321 G CA 0.952 46.011 45.100 -0.068 0.000 0.659 321 G HN 0.380 nan 8.290 nan 0.000 0.533 322 K N 0.531 120.868 120.400 -0.105 0.000 2.208 322 K HA 0.560 4.882 4.320 0.005 0.000 0.247 322 K C 0.112 176.632 176.600 -0.133 0.000 0.953 322 K CA -0.689 55.524 56.287 -0.122 0.000 0.837 322 K CB 1.511 33.922 32.500 -0.149 0.000 1.131 322 K HN 0.417 nan 8.250 nan 0.000 0.431 323 E N 1.034 121.153 120.200 -0.136 0.000 2.249 323 E HA 0.442 4.794 4.350 0.005 0.000 0.280 323 E C -0.665 175.838 176.600 -0.161 0.000 1.016 323 E CA -0.593 55.722 56.400 -0.142 0.000 0.830 323 E CB 1.067 30.676 29.700 -0.153 0.000 1.081 323 E HN 0.255 nan 8.360 nan 0.000 0.395 324 I N 3.133 123.616 120.570 -0.144 0.000 2.685 324 I HA 0.172 4.345 4.170 0.005 0.000 0.289 324 I C -2.089 173.981 176.117 -0.078 0.000 1.292 324 I CA -0.743 60.476 61.300 -0.135 0.000 1.050 324 I CB 1.608 39.505 38.000 -0.171 0.000 1.301 324 I HN 0.413 nan 8.210 nan 0.000 0.425 325 L N 8.394 129.580 121.223 -0.061 0.000 2.319 325 L HA 0.892 5.234 4.340 0.005 0.000 0.280 325 L C 0.225 177.140 176.870 0.076 0.000 1.099 325 L CA 1.073 55.919 54.840 0.010 0.000 0.828 325 L CB 0.343 42.407 42.059 0.009 0.000 1.150 325 L HN 0.810 nan 8.230 nan 0.000 0.442 326 G N 4.690 113.568 108.800 0.129 0.000 3.198 326 G HA2 0.438 4.401 3.960 0.005 0.000 0.166 326 G HA3 0.438 4.401 3.960 0.005 0.000 0.166 326 G C -1.341 173.687 174.900 0.213 0.000 1.134 326 G CA -0.244 44.956 45.100 0.167 0.000 0.941 326 G HN 0.720 nan 8.290 nan 0.000 0.639 327 K N -1.211 119.313 120.400 0.207 0.000 2.480 327 K HA 0.849 5.171 4.320 0.005 0.000 0.258 327 K C -1.260 175.458 176.600 0.196 0.000 0.990 327 K CA -0.714 55.702 56.287 0.214 0.000 0.857 327 K CB 2.508 35.142 32.500 0.223 0.000 1.384 327 K HN 1.140 nan 8.250 nan 0.000 0.446 328 A N 0.943 123.885 122.820 0.202 0.000 2.572 328 A HA 0.399 4.721 4.320 0.005 0.000 0.295 328 A C -1.919 175.784 177.584 0.199 0.000 1.072 328 A CA -0.710 51.458 52.037 0.217 0.000 0.691 328 A CB 1.860 21.043 19.000 0.305 0.000 1.291 328 A HN 0.789 nan 8.150 nan 0.000 0.404 329 D N 2.201 122.719 120.400 0.197 0.000 2.454 329 D HA 0.364 5.007 4.640 0.005 0.000 0.225 329 D C 0.677 177.127 176.300 0.249 0.000 1.081 329 D CA -0.476 53.626 54.000 0.170 0.000 0.864 329 D CB 0.598 41.475 40.800 0.129 0.000 1.040 329 D HN 0.201 nan 8.370 nan 0.000 0.517 330 I N 3.677 124.382 120.570 0.225 0.000 2.202 330 I HA -0.134 4.039 4.170 0.005 0.000 0.242 330 I C 2.322 178.621 176.117 0.303 0.000 1.091 330 I CA 0.952 62.413 61.300 0.268 0.000 1.368 330 I CB -0.704 37.327 38.000 0.052 0.000 1.058 330 I HN 0.433 nan 8.210 nan 0.000 0.410 331 R N 0.666 121.279 120.500 0.188 0.000 2.120 331 R HA -0.101 4.242 4.340 0.005 0.000 0.234 331 R C 1.141 177.550 176.300 0.183 0.000 1.123 331 R CA 1.083 57.296 56.100 0.188 0.000 0.975 331 R CB -0.153 30.199 30.300 0.086 0.000 0.866 331 R HN 0.431 nan 8.270 nan 0.000 0.446 332 N N 0.850 119.651 118.700 0.169 0.000 2.230 332 N HA -0.001 4.741 4.740 0.005 0.000 0.202 332 N C -0.786 174.814 175.510 0.149 0.000 1.119 332 N CA 0.155 53.286 53.050 0.135 0.000 0.851 332 N CB 0.604 39.149 38.487 0.097 0.000 0.990 332 N HN 0.152 nan 8.380 nan 0.000 0.497 333 E N 0.788 121.130 120.200 0.236 0.000 2.197 333 E HA -0.260 4.092 4.350 0.005 0.000 0.184 333 E C -0.105 176.532 176.600 0.062 0.000 1.439 333 E CA 0.556 57.067 56.400 0.184 0.000 0.688 333 E CB -0.885 28.901 29.700 0.143 0.000 1.090 333 E HN 0.355 nan 8.360 nan 0.000 0.341 334 R N 0.273 120.831 120.500 0.096 0.000 2.725 334 R HA 0.776 5.118 4.340 0.005 0.000 0.277 334 R C -1.635 174.713 176.300 0.080 0.000 0.987 334 R CA -0.096 56.035 56.100 0.052 0.000 0.901 334 R CB 1.860 32.196 30.300 0.060 0.000 1.207 334 R HN 0.170 nan 8.270 nan 0.000 0.463 335 A N 1.403 124.253 122.820 0.049 0.000 2.547 335 A HA 0.623 4.946 4.320 0.005 0.000 0.297 335 A C -1.123 176.501 177.584 0.067 0.000 1.056 335 A CA -0.492 51.594 52.037 0.082 0.000 0.688 335 A CB 1.876 20.921 19.000 0.074 0.000 1.282 335 A HN 0.774 nan 8.150 nan 0.000 0.400 336 T N -0.854 113.760 114.554 0.099 0.000 2.864 336 T HA 0.817 5.170 4.350 0.005 0.000 0.299 336 T C -0.567 174.211 174.700 0.130 0.000 1.166 336 T CA -0.214 61.946 62.100 0.099 0.000 1.007 336 T CB 1.081 70.011 68.868 0.103 0.000 1.219 336 T HN 1.695 nan 8.240 nan 0.000 0.506 337 I N -1.428 119.219 120.570 0.128 0.000 2.969 337 I HA 0.860 5.032 4.170 0.005 0.000 0.307 337 I C 0.180 176.416 176.117 0.198 0.000 1.149 337 I CA -1.570 59.822 61.300 0.153 0.000 1.008 337 I CB 2.042 40.102 38.000 0.100 0.000 1.232 337 I HN 0.902 nan 8.210 nan 0.000 0.435 338 G N 2.531 111.472 108.800 0.235 0.000 2.355 338 G HA2 0.496 4.458 3.960 0.005 0.000 0.276 338 G HA3 0.496 4.458 3.960 0.005 0.000 0.276 338 G C -1.583 173.475 174.900 0.264 0.000 1.198 338 G CA -0.100 45.150 45.100 0.250 0.000 0.876 338 G HN 0.720 nan 8.290 nan 0.000 0.478 339 Y N 0.561 120.900 120.300 0.065 0.000 2.521 339 Y HA 0.435 4.989 4.550 0.006 0.000 0.328 339 Y C 0.496 176.409 175.900 0.022 0.000 1.151 339 Y CA -0.060 58.056 58.100 0.027 0.000 1.054 339 Y CB 1.583 40.045 38.460 0.004 0.000 1.338 339 Y HN 1.388 nan 8.280 nan 0.000 0.453 340 G N 2.431 110.795 108.800 -0.726 0.000 2.225 340 G HA2 0.086 4.049 3.960 0.005 0.000 0.267 340 G HA3 0.086 4.049 3.960 0.005 0.000 0.267 340 G C 1.061 175.857 174.900 -0.173 0.000 1.024 340 G CA 1.196 46.010 45.100 -0.478 0.000 0.784 340 G HN 2.258 nan 8.290 nan 0.000 0.507 341 G N -2.677 106.050 108.800 -0.122 0.000 2.148 341 G HA2 0.104 4.067 3.960 0.005 0.000 0.254 341 G HA3 0.104 4.067 3.960 0.005 0.000 0.254 341 G C 0.544 175.447 174.900 0.005 0.000 0.981 341 G CA 1.687 46.759 45.100 -0.046 0.000 0.670 341 G HN 2.104 nan 8.290 nan 0.000 0.528 342 T N -1.349 113.224 114.554 0.031 0.000 2.681 342 T HA 0.566 4.919 4.350 0.005 0.000 0.296 342 T C -1.355 173.405 174.700 0.100 0.000 1.157 342 T CA 0.205 62.342 62.100 0.063 0.000 1.025 342 T CB 1.809 70.704 68.868 0.045 0.000 1.441 342 T HN 0.348 nan 8.240 nan 0.000 0.504 343 E N 1.665 121.914 120.200 0.082 0.000 2.113 343 E HA 0.451 4.804 4.350 0.005 0.000 0.273 343 E C -1.109 175.534 176.600 0.071 0.000 0.924 343 E CA -0.719 55.743 56.400 0.103 0.000 0.764 343 E CB 0.850 30.600 29.700 0.083 0.000 1.104 343 E HN 0.328 nan 8.360 nan 0.000 0.406 344 K N 3.532 123.989 120.400 0.094 0.000 2.227 344 K HA 0.268 4.591 4.320 0.005 0.000 0.280 344 K C -1.548 175.077 176.600 0.042 0.000 1.041 344 K CA -0.488 55.836 56.287 0.063 0.000 0.905 344 K CB 1.216 33.759 32.500 0.073 0.000 1.068 344 K HN 0.227 nan 8.250 nan 0.000 0.470 345 V N 6.344 126.268 119.914 0.017 0.000 2.448 345 V HA 0.456 4.579 4.120 0.005 0.000 0.295 345 V C -0.404 175.683 176.094 -0.012 0.000 1.025 345 V CA -0.889 61.415 62.300 0.005 0.000 0.859 345 V CB 1.235 33.052 31.823 -0.009 0.000 0.988 345 V HN 0.653 nan 8.190 nan 0.000 0.431 346 L N 5.697 126.910 121.223 -0.016 0.000 2.334 346 L HA 0.885 5.228 4.340 0.005 0.000 0.276 346 L C -0.383 176.455 176.870 -0.052 0.000 1.014 346 L CA -0.884 53.930 54.840 -0.043 0.000 0.815 346 L CB 1.926 43.951 42.059 -0.057 0.000 1.268 346 L HN 0.599 nan 8.230 nan 0.000 0.428 347 V N -1.093 118.777 119.914 -0.072 0.000 3.078 347 V HA 0.997 5.119 4.120 0.005 0.000 0.311 347 V C 0.369 176.392 176.094 -0.119 0.000 1.138 347 V CA 0.160 62.416 62.300 -0.073 0.000 1.007 347 V CB 1.092 32.889 31.823 -0.043 0.000 1.045 347 V HN 0.994 nan 8.190 nan 0.000 0.432 348 G N 2.879 111.613 108.800 -0.111 0.000 2.583 348 G HA2 -0.205 3.758 3.960 0.005 0.000 0.292 348 G HA3 -0.205 3.758 3.960 0.005 0.000 0.292 348 G C -1.258 173.431 174.900 -0.352 0.000 1.203 348 G CA 0.549 45.566 45.100 -0.140 0.000 0.987 348 G HN 0.866 nan 8.290 nan 0.000 0.554 349 P HA 0.112 nan 4.420 nan 0.000 0.220 349 P C 1.952 178.909 177.300 -0.571 0.000 1.148 349 P CA 2.696 65.296 63.100 -0.833 0.000 0.803 349 P CB -0.382 31.067 31.700 -0.418 0.000 0.782 350 A N 0.016 122.641 122.820 -0.325 0.000 2.125 350 A HA -0.106 4.217 4.320 0.005 0.000 0.219 350 A C 2.059 179.513 177.584 -0.216 0.000 1.156 350 A CA 1.752 53.662 52.037 -0.212 0.000 0.671 350 A CB -1.508 17.407 19.000 -0.143 0.000 0.794 350 A HN 0.251 nan 8.150 nan 0.000 0.459 351 V N -3.916 115.811 119.914 -0.312 0.000 3.406 351 V HA -0.030 4.093 4.120 0.005 0.000 0.263 351 V C 1.647 177.483 176.094 -0.430 0.000 1.172 351 V CA 1.387 63.457 62.300 -0.382 0.000 1.140 351 V CB -1.547 29.945 31.823 -0.552 0.000 0.784 351 V HN 0.696 nan 8.190 nan 0.000 0.467 352 H N 2.016 120.848 119.070 -0.397 0.000 2.491 352 H HA -0.068 4.491 4.556 0.005 0.000 0.290 352 H C 2.423 177.742 175.328 -0.015 0.000 1.050 352 H CA 1.213 57.154 56.048 -0.180 0.000 1.309 352 H CB 0.144 29.873 29.762 -0.055 0.000 1.392 352 H HN 0.712 nan 8.280 nan 0.000 0.554 353 S N 0.074 115.814 115.700 0.067 0.000 2.561 353 S HA -0.041 4.432 4.470 0.005 0.000 0.225 353 S C 1.244 175.890 174.600 0.076 0.000 0.977 353 S CA -0.281 57.954 58.200 0.058 0.000 0.926 353 S CB -0.502 62.704 63.200 0.010 0.000 0.769 353 S HN 0.221 nan 8.310 nan 0.000 0.533 357 L N 4.706 125.692 121.223 -0.396 0.000 2.418 357 L HA 0.599 4.942 4.340 0.005 0.000 0.274 357 L C -0.148 176.524 176.870 -0.330 0.000 1.135 357 L CA 0.801 55.069 54.840 -0.952 0.000 0.870 357 L CB 0.093 41.355 42.059 -1.329 0.000 1.154 357 L HN 0.857 nan 8.230 nan 0.000 0.462 358 C N 4.861 124.060 119.300 -0.168 0.000 2.771 358 C HA 0.889 5.352 4.460 0.005 0.000 0.333 358 C C -0.113 175.126 174.990 0.416 0.000 1.267 358 C CA -0.925 58.183 59.018 0.149 0.000 1.721 358 C CB 2.059 29.938 27.740 0.232 0.000 2.222 358 C HN 0.962 nan 8.230 nan 0.000 0.485 359 R N 0.903 121.671 120.500 0.447 0.000 2.808 359 R HA 0.809 5.152 4.340 0.005 0.000 0.272 359 R C -1.539 174.785 176.300 0.039 0.000 0.995 359 R CA -0.777 55.531 56.100 0.347 0.000 0.917 359 R CB 1.693 32.030 30.300 0.062 0.000 1.217 359 R HN 0.709 nan 8.270 nan 0.000 0.471 360 K N 1.418 121.619 120.400 -0.332 0.000 2.507 360 K HA 0.535 4.858 4.320 0.005 0.000 0.251 360 K C -1.058 175.344 176.600 -0.331 0.000 0.943 360 K CA -0.643 55.243 56.287 -0.670 0.000 0.794 360 K CB 2.278 33.794 32.500 -1.640 0.000 1.188 360 K HN 0.803 nan 8.250 nan 0.000 0.428 361 A N 3.997 126.683 122.820 -0.223 0.000 2.477 361 A HA 0.181 4.504 4.320 0.005 0.000 0.246 361 A C -0.343 177.161 177.584 -0.133 0.000 1.078 361 A CA 0.041 52.015 52.037 -0.105 0.000 0.770 361 A CB 0.156 19.107 19.000 -0.082 0.000 1.011 361 A HN 0.782 nan 8.150 nan 0.000 0.494 362 K N 2.046 122.394 120.400 -0.085 0.000 2.219 362 K HA 0.275 4.597 4.320 0.005 0.000 0.258 362 K C -2.442 174.119 176.600 -0.065 0.000 1.008 362 K CA -1.336 54.899 56.287 -0.086 0.000 0.928 362 K CB 0.037 32.489 32.500 -0.081 0.000 0.983 362 K HN 0.421 nan 8.250 nan 0.000 0.484 363 P HA -0.065 nan 4.420 nan 0.000 0.264 363 P C 0.478 177.759 177.300 -0.031 0.000 1.183 363 P CA 0.818 63.892 63.100 -0.042 0.000 0.763 363 P CB 0.443 32.122 31.700 -0.035 0.000 0.807 364 G N 1.043 109.828 108.800 -0.025 0.000 2.199 364 G HA2 -0.236 3.727 3.960 0.005 0.000 0.254 364 G HA3 -0.236 3.727 3.960 0.005 0.000 0.254 364 G C 0.114 175.008 174.900 -0.010 0.000 0.982 364 G CA 0.001 45.092 45.100 -0.015 0.000 0.632 364 G HN 0.676 nan 8.290 nan 0.000 0.529 365 C N 0.446 119.737 119.300 -0.015 0.000 2.529 365 C HA 0.881 5.344 4.460 0.005 0.000 0.329 365 C C 0.332 175.315 174.990 -0.011 0.000 1.194 365 C CA -0.288 58.727 59.018 -0.004 0.000 1.779 365 C CB 1.712 29.454 27.740 0.004 0.000 2.322 365 C HN 0.438 nan 8.230 nan 0.000 0.500 366 T N 2.671 117.223 114.554 -0.004 0.000 2.848 366 T HA 0.672 5.025 4.350 0.005 0.000 0.285 366 T C -0.509 174.179 174.700 -0.019 0.000 0.995 366 T CA -0.154 61.937 62.100 -0.015 0.000 0.970 366 T CB 0.890 69.752 68.868 -0.011 0.000 0.976 366 T HN 0.692 nan 8.240 nan 0.000 0.441 367 I N 0.350 120.895 120.570 -0.041 0.000 3.002 367 I HA 0.877 5.050 4.170 0.005 0.000 0.310 367 I C -0.914 175.172 176.117 -0.051 0.000 1.087 367 I CA -1.135 60.120 61.300 -0.074 0.000 1.017 367 I CB 2.310 40.221 38.000 -0.149 0.000 1.226 367 I HN 0.494 nan 8.210 nan 0.000 0.443 368 D N 0.000 120.371 120.400 -0.048 0.000 6.856 368 D HA 0.000 4.643 4.640 0.005 0.000 0.175 368 D CA 0.000 54.012 54.000 0.020 0.000 0.868 368 D CB 0.000 40.817 40.800 0.028 0.000 0.688 368 D HN 0.000 nan 8.370 nan 0.000 0.683