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 3d93_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.301 175.328 -0.045 0.000 0.993 4 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 4 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 5 W N 1.416 122.709 121.300 -0.012 0.000 2.150 5 W HA 0.525 5.206 4.660 0.034 0.000 0.341 5 W C -0.448 175.989 176.519 -0.137 0.000 1.276 5 W CA 0.338 57.618 57.345 -0.108 0.000 1.238 5 W CB 0.086 29.291 29.460 -0.425 0.000 1.128 5 W HN 0.751 nan 8.180 nan 0.000 0.581 6 G N 1.260 110.138 108.800 0.130 0.000 2.529 6 G HA2 0.358 4.316 3.960 -0.003 0.000 0.238 6 G HA3 0.358 4.316 3.960 -0.003 0.000 0.238 6 G C -1.884 172.919 174.900 -0.162 0.000 1.207 6 G CA -0.691 44.269 45.100 -0.233 0.000 0.928 6 G HN 0.467 nan 8.290 nan 0.000 0.495 7 Y N 0.799 121.073 120.300 -0.043 0.000 2.738 7 Y HA 0.488 5.028 4.550 -0.016 0.000 0.249 7 Y C 1.362 177.189 175.900 -0.121 0.000 1.153 7 Y CA -0.205 57.870 58.100 -0.042 0.000 1.165 7 Y CB 1.023 39.463 38.460 -0.034 0.000 1.235 7 Y HN 0.700 nan 8.280 nan 0.000 0.559 8 G N 0.339 109.122 108.800 -0.029 0.000 2.525 8 G HA2 0.174 4.132 3.960 -0.003 0.000 0.287 8 G HA3 0.174 4.132 3.960 -0.003 0.000 0.287 8 G C 0.663 175.535 174.900 -0.046 0.000 1.350 8 G CA -0.554 44.525 45.100 -0.035 0.000 1.039 8 G HN 0.204 nan 8.290 nan 0.000 0.513 9 K N -1.282 119.070 120.400 -0.080 0.000 2.288 9 K HA 0.002 4.320 4.320 -0.003 0.000 0.201 9 K C 1.127 177.457 176.600 -0.451 0.000 1.048 9 K CA 1.176 57.312 56.287 -0.252 0.000 0.956 9 K CB 0.033 32.357 32.500 -0.293 0.000 0.746 9 K HN 0.578 nan 8.250 nan 0.000 0.461 10 H N -1.380 117.645 119.070 -0.076 0.000 3.398 10 H HA 0.100 4.652 4.556 -0.006 0.000 0.260 10 H C 0.058 175.073 175.328 -0.522 0.000 1.189 10 H CA -0.133 55.775 56.048 -0.233 0.000 1.145 10 H CB 0.538 30.203 29.762 -0.161 0.000 1.599 10 H HN 0.189 nan 8.280 nan 0.000 0.615 11 N N -0.264 118.332 118.700 -0.173 0.000 2.232 11 N HA 0.127 4.865 4.740 -0.003 0.000 0.240 11 N C 0.597 176.220 175.510 0.188 0.000 1.307 11 N CA 0.153 53.164 53.050 -0.065 0.000 0.859 11 N CB 0.089 38.580 38.487 0.005 0.000 1.260 11 N HN 0.160 nan 8.380 nan 0.000 0.501 12 G N 1.176 110.055 108.800 0.133 0.000 2.588 12 G HA2 0.322 4.280 3.960 -0.003 0.000 0.278 12 G HA3 0.322 4.280 3.960 -0.003 0.000 0.278 12 G C -1.504 173.100 174.900 -0.493 0.000 1.307 12 G CA -1.184 43.895 45.100 -0.034 0.000 1.016 12 G HN -0.085 nan 8.290 nan 0.000 0.503 13 P HA -0.152 nan 4.420 nan 0.000 0.217 13 P C 1.750 178.539 177.300 -0.851 0.000 1.148 13 P CA 1.597 63.643 63.100 -1.757 0.000 0.834 13 P CB 0.162 31.173 31.700 -1.150 0.000 0.783 14 E N -1.512 118.415 120.200 -0.454 0.000 2.418 14 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 14 E C 1.242 177.724 176.600 -0.197 0.000 1.026 14 E CA 1.246 57.469 56.400 -0.295 0.000 0.862 14 E CB -1.115 28.401 29.700 -0.306 0.000 0.799 14 E HN 0.484 nan 8.360 nan 0.000 0.518 15 H N -1.447 117.592 119.070 -0.052 0.000 2.592 15 H HA 0.062 4.617 4.556 -0.002 0.000 0.265 15 H C 0.963 176.379 175.328 0.146 0.000 0.955 15 H CA 0.104 56.191 56.048 0.065 0.000 1.175 15 H CB 0.061 29.868 29.762 0.075 0.000 1.433 15 H HN 0.194 nan 8.280 nan 0.000 0.537 16 W N 1.833 123.212 121.300 0.132 0.000 2.374 16 W HA -0.126 4.534 4.660 -0.000 0.000 0.288 16 W C 2.404 178.985 176.519 0.104 0.000 1.218 16 W CA 1.284 58.697 57.345 0.113 0.000 1.245 16 W CB -1.153 28.313 29.460 0.011 0.000 1.126 16 W HN 0.561 nan 8.180 nan 0.000 0.545 17 H N -0.651 118.576 119.070 0.262 0.000 2.457 17 H HA -0.064 4.491 4.556 -0.003 0.000 0.297 17 H C 1.809 177.193 175.328 0.092 0.000 1.092 17 H CA 1.917 58.057 56.048 0.154 0.000 1.309 17 H CB -0.591 29.216 29.762 0.074 0.000 1.382 17 H HN 0.030 nan 8.280 nan 0.000 0.535 18 K N 0.110 120.158 120.400 -0.586 0.000 2.057 18 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 18 K C 1.278 177.732 176.600 -0.243 0.000 1.050 18 K CA 1.495 57.543 56.287 -0.398 0.000 0.935 18 K CB 0.126 32.422 32.500 -0.339 0.000 0.715 18 K HN 0.429 nan 8.250 nan 0.000 0.439 19 D N -0.681 119.558 120.400 -0.269 0.000 2.305 19 D HA 0.014 4.652 4.640 -0.003 0.000 0.206 19 D C -0.229 175.553 176.300 -0.864 0.000 0.974 19 D CA 0.768 54.417 54.000 -0.586 0.000 0.871 19 D CB 0.400 40.720 40.800 -0.800 0.000 0.947 19 D HN 0.046 nan 8.370 nan 0.000 0.516 20 F N 0.814 120.730 119.950 -0.057 0.000 2.686 20 F HA 0.268 4.792 4.527 -0.005 0.000 0.365 20 F C -1.718 174.094 175.800 0.020 0.000 1.196 20 F CA -1.949 56.024 58.000 -0.044 0.000 1.198 20 F CB 1.821 40.757 39.000 -0.107 0.000 1.454 20 F HN -0.229 nan 8.300 nan 0.000 0.539 21 P HA -0.176 nan 4.420 nan 0.000 0.221 21 P C 1.876 179.252 177.300 0.127 0.000 1.145 21 P CA 1.227 64.399 63.100 0.121 0.000 0.795 21 P CB 0.641 32.379 31.700 0.064 0.000 0.775 22 I N -0.552 120.092 120.570 0.123 0.000 2.850 22 I HA -0.182 3.986 4.170 -0.003 0.000 0.266 22 I C 1.986 178.171 176.117 0.113 0.000 1.257 22 I CA 0.542 61.902 61.300 0.101 0.000 1.465 22 I CB -0.217 37.834 38.000 0.086 0.000 1.091 22 I HN -0.122 nan 8.210 nan 0.000 0.467 23 A N 0.515 123.431 122.820 0.159 0.000 2.032 23 A HA -0.220 4.098 4.320 -0.003 0.000 0.221 23 A C 1.980 179.626 177.584 0.104 0.000 1.165 23 A CA 1.477 53.612 52.037 0.164 0.000 0.645 23 A CB -0.336 18.818 19.000 0.257 0.000 0.807 23 A HN 0.476 nan 8.150 nan 0.000 0.453 24 K N -0.106 120.344 120.400 0.083 0.000 2.493 24 K HA 0.236 4.554 4.320 -0.003 0.000 0.207 24 K C 0.902 177.522 176.600 0.033 0.000 1.033 24 K CA 0.075 56.380 56.287 0.030 0.000 1.161 24 K CB 0.492 32.988 32.500 -0.005 0.000 0.873 24 K HN 0.398 nan 8.250 nan 0.000 0.491 25 G N 0.869 109.700 108.800 0.052 0.000 2.611 25 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.273 25 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.273 25 G C 0.546 175.474 174.900 0.047 0.000 1.305 25 G CA -0.346 44.784 45.100 0.050 0.000 1.010 25 G HN 0.091 nan 8.290 nan 0.000 0.509 26 E N -0.416 119.815 120.200 0.050 0.000 2.385 26 E HA 0.012 4.360 4.350 -0.003 0.000 0.194 26 E C 1.062 177.706 176.600 0.074 0.000 1.013 26 E CA 0.450 56.881 56.400 0.052 0.000 0.866 26 E CB 0.393 30.120 29.700 0.046 0.000 0.832 26 E HN 0.426 nan 8.360 nan 0.000 0.500 27 R N 1.052 121.607 120.500 0.093 0.000 2.711 27 R HA 0.209 4.547 4.340 -0.003 0.000 0.350 27 R C -0.111 176.289 176.300 0.166 0.000 1.146 27 R CA -0.223 55.959 56.100 0.138 0.000 1.190 27 R CB 0.848 31.230 30.300 0.135 0.000 1.312 27 R HN -0.060 nan 8.270 nan 0.000 0.635 28 Q N 0.742 120.624 119.800 0.135 0.000 2.306 28 Q HA 0.387 4.725 4.340 -0.003 0.000 0.241 28 Q C -0.121 175.972 176.000 0.154 0.000 0.948 28 Q CA 0.149 56.033 55.803 0.134 0.000 0.886 28 Q CB 2.051 30.841 28.738 0.087 0.000 1.227 28 Q HN 0.090 nan 8.270 nan 0.000 0.457 29 S N 1.877 117.663 115.700 0.144 0.000 2.599 29 S HA 0.639 5.107 4.470 -0.003 0.000 0.294 29 S C -2.366 172.205 174.600 -0.049 0.000 1.094 29 S CA -1.124 57.102 58.200 0.043 0.000 0.931 29 S CB 2.105 65.356 63.200 0.084 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.454 nan 4.420 nan 0.000 0.279 30 P C -0.909 176.189 177.300 -0.337 0.000 1.282 30 P CA -0.401 62.323 63.100 -0.626 0.000 0.788 30 P CB 0.511 31.675 31.700 -0.894 0.000 1.139 31 V N -4.297 115.404 119.914 -0.354 0.000 3.130 31 V HA 0.545 4.663 4.120 -0.003 0.000 0.310 31 V C -0.729 175.273 176.094 -0.154 0.000 1.158 31 V CA -1.114 61.041 62.300 -0.241 0.000 1.029 31 V CB 1.474 33.062 31.823 -0.393 0.000 1.057 31 V HN 0.402 nan 8.190 nan 0.000 0.436 32 D N 1.134 121.450 120.400 -0.141 0.000 2.351 32 D HA 0.415 5.053 4.640 -0.003 0.000 0.251 32 D C -0.338 175.851 176.300 -0.185 0.000 1.137 32 D CA -0.007 53.921 54.000 -0.120 0.000 0.879 32 D CB 0.796 41.537 40.800 -0.098 0.000 1.181 32 D HN 0.635 nan 8.370 nan 0.000 0.448 33 I N 3.445 123.879 120.570 -0.226 0.000 2.291 33 I HA 0.126 4.294 4.170 -0.003 0.000 0.290 33 I C 0.005 175.918 176.117 -0.341 0.000 1.050 33 I CA -0.582 60.484 61.300 -0.390 0.000 1.245 33 I CB 0.982 38.574 38.000 -0.681 0.000 1.405 33 I HN 0.334 nan 8.210 nan 0.000 0.478 34 D N 5.288 125.545 120.400 -0.238 0.000 2.365 34 D HA 0.033 4.672 4.640 -0.003 0.000 0.237 34 D C 1.397 177.591 176.300 -0.177 0.000 1.190 34 D CA -0.230 53.691 54.000 -0.130 0.000 0.867 34 D CB 1.259 42.041 40.800 -0.031 0.000 1.050 34 D HN 0.640 nan 8.370 nan 0.000 0.491 35 T N 0.891 115.276 114.554 -0.281 0.000 3.098 35 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 35 T C 1.110 175.639 174.700 -0.285 0.000 1.145 35 T CA 0.870 62.828 62.100 -0.236 0.000 1.092 35 T CB -0.237 68.520 68.868 -0.184 0.000 0.908 35 T HN 0.480 nan 8.240 nan 0.000 0.526 36 H N 0.749 119.835 119.070 0.027 0.000 2.551 36 H HA 0.225 4.779 4.556 -0.003 0.000 0.271 36 H C 1.916 177.252 175.328 0.013 0.000 0.984 36 H CA 1.198 57.261 56.048 0.026 0.000 1.164 36 H CB 0.382 30.151 29.762 0.012 0.000 1.437 36 H HN 0.682 nan 8.280 nan 0.000 0.550 37 T N -2.766 111.834 114.554 0.077 0.000 2.975 37 T HA 0.414 4.763 4.350 -0.003 0.000 0.261 37 T C 1.054 175.768 174.700 0.023 0.000 0.984 37 T CA -0.010 62.117 62.100 0.046 0.000 0.911 37 T CB 0.178 69.065 68.868 0.031 0.000 1.127 37 T HN 0.229 nan 8.240 nan 0.000 0.514 38 A N 1.777 124.605 122.820 0.014 0.000 2.488 38 A HA 0.528 4.846 4.320 -0.003 0.000 0.249 38 A C 0.207 177.820 177.584 0.048 0.000 1.083 38 A CA -0.247 51.816 52.037 0.044 0.000 0.768 38 A CB 0.171 19.224 19.000 0.089 0.000 1.017 38 A HN 0.481 nan 8.150 nan 0.000 0.496 39 K N 2.123 122.546 120.400 0.039 0.000 2.221 39 K HA 0.344 4.662 4.320 -0.003 0.000 0.258 39 K C -1.002 175.598 176.600 0.001 0.000 0.944 39 K CA -0.681 55.620 56.287 0.023 0.000 0.823 39 K CB 0.897 33.406 32.500 0.016 0.000 1.113 39 K HN 0.677 nan 8.250 nan 0.000 0.431 40 Y N 2.934 123.153 120.300 -0.135 0.000 2.717 40 Y HA -0.023 4.525 4.550 -0.004 0.000 0.330 40 Y C -0.446 175.391 175.900 -0.105 0.000 1.217 40 Y CA 0.312 58.304 58.100 -0.181 0.000 1.506 40 Y CB 0.491 38.845 38.460 -0.177 0.000 1.268 40 Y HN 0.522 nan 8.280 nan 0.000 0.561 41 D N 8.904 128.892 120.400 -0.687 0.000 2.461 41 D HA 0.267 4.905 4.640 -0.003 0.000 0.240 41 D C -2.117 173.668 176.300 -0.859 0.000 1.094 41 D CA -2.426 51.222 54.000 -0.586 0.000 0.868 41 D CB 1.550 42.194 40.800 -0.260 0.000 1.062 41 D HN 0.387 nan 8.370 nan 0.000 0.530 42 P HA -0.062 nan 4.420 nan 0.000 0.237 42 P C 0.883 178.047 177.300 -0.227 0.000 1.178 42 P CA 0.418 63.195 63.100 -0.538 0.000 0.766 42 P CB 0.190 31.745 31.700 -0.242 0.000 0.876 43 S N -1.238 114.346 115.700 -0.193 0.000 2.528 43 S HA 0.067 4.536 4.470 -0.003 0.000 0.219 43 S C 0.938 175.502 174.600 -0.060 0.000 0.985 43 S CA -0.265 57.881 58.200 -0.091 0.000 0.914 43 S CB -1.010 62.150 63.200 -0.067 0.000 0.776 43 S HN 0.040 nan 8.310 nan 0.000 0.526 44 L N 2.158 123.334 121.223 -0.078 0.000 2.453 44 L HA 0.254 4.592 4.340 -0.003 0.000 0.272 44 L C 0.574 177.465 176.870 0.035 0.000 1.182 44 L CA 0.118 54.960 54.840 0.003 0.000 0.858 44 L CB 0.447 42.511 42.059 0.008 0.000 1.120 44 L HN 0.168 nan 8.230 nan 0.000 0.474 45 K N 3.638 124.079 120.400 0.068 0.000 2.106 45 K HA 0.432 4.750 4.320 -0.003 0.000 0.246 45 K C -2.301 174.357 176.600 0.097 0.000 0.987 45 K CA -1.803 54.518 56.287 0.057 0.000 0.904 45 K CB 1.103 33.619 32.500 0.027 0.000 1.071 45 K HN 0.244 nan 8.250 nan 0.000 0.453 46 P HA -0.053 nan 4.420 nan 0.000 0.265 46 P C -0.604 176.722 177.300 0.043 0.000 1.187 46 P CA 0.189 63.334 63.100 0.076 0.000 0.766 46 P CB 0.410 32.128 31.700 0.029 0.000 0.820 47 L N 2.252 123.504 121.223 0.048 0.000 2.416 47 L HA 0.124 4.462 4.340 -0.003 0.000 0.272 47 L C 0.750 177.552 176.870 -0.113 0.000 1.161 47 L CA 0.470 55.252 54.840 -0.098 0.000 0.845 47 L CB 0.604 42.560 42.059 -0.171 0.000 1.119 47 L HN 0.385 nan 8.230 nan 0.000 0.464 48 S N 3.547 119.155 115.700 -0.153 0.000 2.594 48 S HA 0.444 4.912 4.470 -0.003 0.000 0.322 48 S C -0.669 173.793 174.600 -0.230 0.000 1.085 48 S CA -0.678 57.429 58.200 -0.154 0.000 1.116 48 S CB 0.812 63.945 63.200 -0.113 0.000 0.979 48 S HN 0.298 nan 8.310 nan 0.000 0.465 49 V N 5.275 125.019 119.914 -0.283 0.000 2.328 49 V HA 0.440 4.558 4.120 -0.003 0.000 0.278 49 V C -0.080 175.765 176.094 -0.415 0.000 1.021 49 V CA -0.578 61.434 62.300 -0.478 0.000 0.838 49 V CB 1.182 32.647 31.823 -0.597 0.000 0.999 49 V HN 0.873 nan 8.190 nan 0.000 0.447 50 S N 5.142 120.654 115.700 -0.313 0.000 2.426 50 S HA 0.455 4.923 4.470 -0.003 0.000 0.236 50 S C -0.272 174.387 174.600 0.098 0.000 1.368 50 S CA -0.384 57.755 58.200 -0.102 0.000 1.154 50 S CB 0.141 63.315 63.200 -0.043 0.000 1.037 50 S HN 0.654 nan 8.310 nan 0.000 0.481 51 Y N 1.657 121.941 120.300 -0.027 0.000 2.584 51 Y HA 0.127 4.677 4.550 -0.001 0.000 0.254 51 Y C 1.539 177.437 175.900 -0.004 0.000 1.177 51 Y CA -1.514 56.573 58.100 -0.021 0.000 1.216 51 Y CB -0.235 38.208 38.460 -0.029 0.000 1.172 51 Y HN 0.521 nan 8.280 nan 0.000 0.529 52 D N -0.578 119.903 120.400 0.134 0.000 2.182 52 D HA -0.174 4.464 4.640 -0.003 0.000 0.201 52 D C 0.947 177.291 176.300 0.072 0.000 0.986 52 D CA 1.116 55.162 54.000 0.078 0.000 0.847 52 D CB -0.010 40.816 40.800 0.043 0.000 0.942 52 D HN 0.239 nan 8.370 nan 0.000 0.467 53 Q N 0.209 120.057 119.800 0.081 0.000 2.204 53 Q HA 0.387 4.725 4.340 -0.003 0.000 0.209 53 Q C 0.069 176.125 176.000 0.094 0.000 0.861 53 Q CA -0.272 55.574 55.803 0.072 0.000 0.971 53 Q CB 0.767 29.539 28.738 0.058 0.000 1.095 53 Q HN 0.306 nan 8.270 nan 0.000 0.486 54 A N 1.025 123.912 122.820 0.111 0.000 2.511 54 A HA 0.254 4.572 4.320 -0.003 0.000 0.242 54 A C 0.088 177.817 177.584 0.242 0.000 1.069 54 A CA 0.509 52.640 52.037 0.157 0.000 0.763 54 A CB 0.244 19.290 19.000 0.077 0.000 1.001 54 A HN 0.092 nan 8.150 nan 0.000 0.498 55 T N 2.623 117.373 114.554 0.326 0.000 3.060 55 T HA 0.410 4.758 4.350 -0.003 0.000 0.367 55 T C 0.279 175.062 174.700 0.139 0.000 1.229 55 T CA -0.011 62.208 62.100 0.198 0.000 1.104 55 T CB 0.243 69.184 68.868 0.123 0.000 1.083 55 T HN 0.950 nan 8.240 nan 0.000 0.524 56 S N 2.999 118.660 115.700 -0.066 0.000 2.585 56 S HA 0.475 4.943 4.470 -0.003 0.000 0.273 56 S C 0.856 175.311 174.600 -0.241 0.000 1.339 56 S CA -0.709 57.157 58.200 -0.558 0.000 1.028 56 S CB 0.840 63.718 63.200 -0.536 0.000 0.906 56 S HN 0.574 nan 8.310 nan 0.000 0.528 57 L N 0.478 121.552 121.223 -0.247 0.000 2.663 57 L HA 0.493 4.831 4.340 -0.003 0.000 0.218 57 L C 1.158 177.995 176.870 -0.054 0.000 1.043 57 L CA 0.007 54.784 54.840 -0.105 0.000 0.876 57 L CB 0.247 42.262 42.059 -0.073 0.000 1.263 57 L HN 0.737 nan 8.230 nan 0.000 0.486 58 R N -0.233 120.228 120.500 -0.066 0.000 2.692 58 R HA 0.544 4.882 4.340 -0.003 0.000 0.269 58 R C -2.072 174.162 176.300 -0.110 0.000 1.030 58 R CA -0.562 55.514 56.100 -0.040 0.000 0.882 58 R CB 2.681 32.943 30.300 -0.062 0.000 1.250 58 R HN -0.031 nan 8.270 nan 0.000 0.465 59 I N 3.323 123.794 120.570 -0.165 0.000 2.545 59 I HA 0.493 4.661 4.170 -0.003 0.000 0.292 59 I C -1.819 174.184 176.117 -0.191 0.000 1.040 59 I CA -1.114 60.009 61.300 -0.295 0.000 1.068 59 I CB 1.846 39.458 38.000 -0.648 0.000 1.251 59 I HN 0.569 nan 8.210 nan 0.000 0.424 60 L N 7.936 129.085 121.223 -0.124 0.000 2.409 60 L HA 0.513 4.851 4.340 -0.003 0.000 0.272 60 L C -1.150 175.704 176.870 -0.027 0.000 0.980 60 L CA -0.291 54.501 54.840 -0.080 0.000 0.826 60 L CB 1.648 43.664 42.059 -0.071 0.000 1.268 60 L HN 0.588 nan 8.230 nan 0.000 0.407 61 N N 2.943 121.624 118.700 -0.032 0.000 2.406 61 N HA 0.125 4.863 4.740 -0.003 0.000 0.251 61 N C -0.078 175.413 175.510 -0.032 0.000 1.069 61 N CA -0.092 52.961 53.050 0.005 0.000 0.947 61 N CB 0.687 39.171 38.487 -0.004 0.000 1.111 61 N HN 0.774 nan 8.380 nan 0.000 0.497 62 N N 2.999 121.646 118.700 -0.088 0.000 2.235 62 N HA 0.155 4.894 4.740 -0.003 0.000 0.209 62 N C 1.025 176.484 175.510 -0.085 0.000 1.122 62 N CA 0.262 53.237 53.050 -0.125 0.000 0.845 62 N CB 0.071 38.425 38.487 -0.221 0.000 1.004 62 N HN 0.628 nan 8.380 nan 0.000 0.499 63 G N 0.360 109.155 108.800 -0.010 0.000 2.199 63 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.254 63 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.254 63 G C 0.623 175.676 174.900 0.254 0.000 0.982 63 G CA 0.799 45.959 45.100 0.100 0.000 0.632 63 G HN 0.783 nan 8.290 nan 0.000 0.529 64 H N -2.103 117.083 119.070 0.193 0.000 3.266 64 H HA 0.793 5.355 4.556 0.009 0.000 0.246 64 H C 0.965 176.457 175.328 0.273 0.000 0.998 64 H CA 0.886 57.136 56.048 0.338 0.000 1.152 64 H CB 0.101 30.030 29.762 0.277 0.000 1.466 64 H HN 1.258 nan 8.280 nan 0.000 0.481 65 A N 0.572 123.363 122.820 -0.048 0.000 2.594 65 A HA 0.558 4.876 4.320 -0.003 0.000 0.307 65 A C -1.815 175.800 177.584 0.052 0.000 1.203 65 A CA -0.612 51.428 52.037 0.004 0.000 0.644 65 A CB 0.475 19.442 19.000 -0.054 0.000 1.349 65 A HN 0.387 nan 8.150 nan 0.000 0.510 66 F N -0.119 119.911 119.950 0.133 0.000 2.532 66 F HA 0.750 5.262 4.527 -0.025 0.000 0.321 66 F C -0.590 175.216 175.800 0.010 0.000 1.089 66 F CA -0.845 57.149 58.000 -0.010 0.000 0.926 66 F CB 1.384 40.331 39.000 -0.088 0.000 1.168 66 F HN 0.482 nan 8.300 nan 0.000 0.459 67 N N 1.934 120.668 118.700 0.057 0.000 2.400 67 N HA 0.515 5.253 4.740 -0.003 0.000 0.288 67 N C -1.533 173.901 175.510 -0.127 0.000 1.024 67 N CA -1.000 52.031 53.050 -0.031 0.000 0.894 67 N CB 2.512 40.964 38.487 -0.058 0.000 1.173 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.433 122.130 119.914 -0.363 0.000 2.385 68 V HA 0.146 4.264 4.120 -0.003 0.000 0.269 68 V C 0.048 175.903 176.094 -0.399 0.000 1.043 68 V CA -0.273 61.678 62.300 -0.581 0.000 0.906 68 V CB 0.551 31.691 31.823 -1.138 0.000 0.995 68 V HN 0.667 nan 8.190 nan 0.000 0.467 69 E N 4.146 124.157 120.200 -0.315 0.000 2.204 69 E HA 0.630 4.978 4.350 -0.003 0.000 0.276 69 E C -1.293 175.104 176.600 -0.337 0.000 0.974 69 E CA -0.392 55.910 56.400 -0.163 0.000 0.815 69 E CB 1.839 31.474 29.700 -0.108 0.000 1.119 69 E HN 0.496 nan 8.360 nan 0.000 0.393 70 F N 0.493 120.437 119.950 -0.009 0.000 2.579 70 F HA 0.177 4.703 4.527 -0.002 0.000 0.324 70 F C 0.266 176.091 175.800 0.041 0.000 1.058 70 F CA -1.088 56.927 58.000 0.025 0.000 0.944 70 F CB 1.255 40.267 39.000 0.019 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.607 122.135 120.400 0.214 0.000 2.346 71 D HA 0.057 4.695 4.640 -0.003 0.000 0.260 71 D C -0.020 176.401 176.300 0.201 0.000 1.252 71 D CA 0.034 54.133 54.000 0.165 0.000 0.895 71 D CB 0.336 41.210 40.800 0.122 0.000 1.097 71 D HN 0.517 nan 8.370 nan 0.000 0.489 72 D N 0.889 121.424 120.400 0.225 0.000 2.501 72 D HA -0.047 4.592 4.640 -0.003 0.000 0.226 72 D C 0.742 177.218 176.300 0.292 0.000 1.198 72 D CA -0.216 53.948 54.000 0.273 0.000 0.830 72 D CB -0.398 40.688 40.800 0.477 0.000 1.014 72 D HN 0.177 nan 8.370 nan 0.000 0.496 73 S N -1.263 114.559 115.700 0.202 0.000 2.631 73 S HA 0.121 4.590 4.470 -0.003 0.000 0.217 73 S C 0.574 175.255 174.600 0.134 0.000 0.958 73 S CA -0.216 58.092 58.200 0.180 0.000 0.920 73 S CB -0.015 63.261 63.200 0.126 0.000 0.776 73 S HN 0.265 nan 8.310 nan 0.000 0.517 74 Q N -0.090 119.773 119.800 0.105 0.000 2.534 74 Q HA 0.287 4.625 4.340 -0.003 0.000 0.290 74 Q C -1.907 174.107 176.000 0.024 0.000 0.991 74 Q CA -0.902 54.937 55.803 0.060 0.000 0.783 74 Q CB 1.141 29.910 28.738 0.052 0.000 1.470 74 Q HN 0.081 nan 8.270 nan 0.000 0.406 75 D N 1.819 122.217 120.400 -0.004 0.000 2.545 75 D HA 0.061 4.699 4.640 -0.003 0.000 0.227 75 D C 0.210 176.513 176.300 0.005 0.000 1.150 75 D CA 0.524 54.507 54.000 -0.028 0.000 1.046 75 D CB 0.419 41.195 40.800 -0.041 0.000 1.098 75 D HN 0.287 nan 8.370 nan 0.000 0.502 76 K N 0.259 120.673 120.400 0.024 0.000 2.202 76 K HA 0.205 4.523 4.320 -0.003 0.000 0.201 76 K C 0.607 177.246 176.600 0.065 0.000 1.051 76 K CA 0.358 56.675 56.287 0.050 0.000 0.977 76 K CB 0.707 33.252 32.500 0.074 0.000 0.792 76 K HN 0.154 nan 8.250 nan 0.000 0.469 77 A N 1.678 124.535 122.820 0.061 0.000 2.457 77 A HA 0.480 4.798 4.320 -0.003 0.000 0.283 77 A C -0.756 176.925 177.584 0.162 0.000 1.166 77 A CA -0.693 51.416 52.037 0.120 0.000 0.740 77 A CB 0.825 19.762 19.000 -0.105 0.000 1.181 77 A HN 0.006 nan 8.150 nan 0.000 0.446 78 V N 0.385 120.416 119.914 0.195 0.000 2.962 78 V HA 0.910 5.028 4.120 -0.003 0.000 0.313 78 V C -1.189 174.916 176.094 0.019 0.000 1.099 78 V CA -1.015 61.346 62.300 0.102 0.000 0.971 78 V CB 1.737 33.560 31.823 -0.000 0.000 1.028 78 V HN 0.929 nan 8.190 nan 0.000 0.430 79 L N 2.983 124.152 121.223 -0.091 0.000 2.322 79 L HA 0.833 5.171 4.340 -0.003 0.000 0.281 79 L C -0.234 176.531 176.870 -0.175 0.000 1.014 79 L CA 0.116 54.783 54.840 -0.289 0.000 0.815 79 L CB 1.388 43.019 42.059 -0.714 0.000 1.247 79 L HN 0.975 nan 8.230 nan 0.000 0.421 80 K N 2.651 122.945 120.400 -0.177 0.000 2.499 80 K HA 0.843 5.161 4.320 -0.003 0.000 0.277 80 K C -0.309 176.208 176.600 -0.139 0.000 1.025 80 K CA -0.629 55.594 56.287 -0.107 0.000 0.900 80 K CB 1.653 34.115 32.500 -0.064 0.000 1.494 80 K HN 0.874 nan 8.250 nan 0.000 0.442 81 G N 0.033 108.778 108.800 -0.092 0.000 2.598 81 G HA2 0.066 4.024 3.960 -0.003 0.000 0.244 81 G HA3 0.066 4.024 3.960 -0.003 0.000 0.244 81 G C 0.501 175.334 174.900 -0.112 0.000 1.302 81 G CA 0.101 45.153 45.100 -0.080 0.000 0.903 81 G HN 1.376 nan 8.290 nan 0.000 0.575 82 G N -0.930 107.833 108.800 -0.061 0.000 2.583 82 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.292 82 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.292 82 G C -0.394 174.512 174.900 0.009 0.000 1.203 82 G CA 1.633 46.709 45.100 -0.041 0.000 0.987 82 G HN 1.567 nan 8.290 nan 0.000 0.554 83 P HA 0.232 nan 4.420 nan 0.000 0.249 83 P C 0.758 178.031 177.300 -0.046 0.000 1.229 83 P CA 0.423 63.520 63.100 -0.005 0.000 0.788 83 P CB 0.044 31.750 31.700 0.009 0.000 1.072 84 L N 0.397 121.562 121.223 -0.097 0.000 2.375 84 L HA 0.355 4.693 4.340 -0.003 0.000 0.271 84 L C 0.261 177.146 176.870 0.025 0.000 1.107 84 L CA -0.501 54.296 54.840 -0.071 0.000 0.806 84 L CB 0.437 42.379 42.059 -0.196 0.000 1.146 84 L HN -0.261 nan 8.230 nan 0.000 0.447 85 D N 1.633 122.092 120.400 0.097 0.000 2.256 85 D HA 0.587 5.225 4.640 -0.003 0.000 0.240 85 D C 0.431 176.790 176.300 0.099 0.000 1.062 85 D CA 0.456 54.498 54.000 0.071 0.000 0.832 85 D CB 1.861 42.691 40.800 0.049 0.000 1.135 85 D HN 0.767 nan 8.370 nan 0.000 0.484 86 G N 1.826 110.646 108.800 0.034 0.000 2.660 86 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.215 86 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.215 86 G C -0.639 174.278 174.900 0.028 0.000 1.345 86 G CA -0.691 44.397 45.100 -0.021 0.000 0.877 86 G HN 0.518 nan 8.290 nan 0.000 0.549 87 T N 0.675 115.175 114.554 -0.090 0.000 2.824 87 T HA 0.633 4.981 4.350 -0.003 0.000 0.282 87 T C -1.326 173.263 174.700 -0.186 0.000 0.993 87 T CA -0.107 61.955 62.100 -0.065 0.000 0.967 87 T CB 1.307 70.106 68.868 -0.116 0.000 0.960 87 T HN 0.537 nan 8.240 nan 0.000 0.441 88 Y N 1.781 121.972 120.300 -0.181 0.000 2.331 88 Y HA 0.482 5.029 4.550 -0.005 0.000 0.334 88 Y C 0.740 176.525 175.900 -0.191 0.000 0.960 88 Y CA -1.104 56.882 58.100 -0.190 0.000 1.130 88 Y CB 1.252 39.637 38.460 -0.125 0.000 1.164 88 Y HN 0.308 nan 8.280 nan 0.000 0.458 89 R N 2.690 123.012 120.500 -0.297 0.000 2.297 89 R HA 0.342 4.680 4.340 -0.003 0.000 0.308 89 R C -0.863 175.361 176.300 -0.126 0.000 1.029 89 R CA -1.168 54.740 56.100 -0.320 0.000 0.929 89 R CB 1.330 31.172 30.300 -0.763 0.000 1.046 89 R HN 0.571 nan 8.270 nan 0.000 0.461 90 L N 4.424 125.648 121.223 0.000 0.000 2.462 90 L HA 0.034 4.372 4.340 -0.003 0.000 0.272 90 L C 0.700 177.530 176.870 -0.066 0.000 1.166 90 L CA 0.892 55.600 54.840 -0.220 0.000 0.880 90 L CB 0.366 42.146 42.059 -0.466 0.000 1.142 90 L HN 0.774 nan 8.230 nan 0.000 0.473 91 I N 2.593 123.185 120.570 0.037 0.000 3.445 91 I HA 0.166 4.334 4.170 -0.003 0.000 0.288 91 I C -0.260 175.969 176.117 0.187 0.000 1.198 91 I CA 0.060 61.474 61.300 0.190 0.000 1.417 91 I CB 0.289 38.440 38.000 0.252 0.000 1.205 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.354 120.233 119.800 0.132 0.000 2.702 92 Q HA 0.374 4.712 4.340 -0.003 0.000 0.289 92 Q C -1.256 174.866 176.000 0.203 0.000 0.923 92 Q CA -0.828 55.094 55.803 0.199 0.000 0.787 92 Q CB 1.260 30.049 28.738 0.084 0.000 1.476 92 Q HN 0.159 nan 8.270 nan 0.000 0.402 93 F N -1.182 118.888 119.950 0.200 0.000 2.593 93 F HA 0.938 5.467 4.527 0.003 0.000 0.320 93 F C -0.636 175.206 175.800 0.069 0.000 1.060 93 F CA -0.643 57.384 58.000 0.044 0.000 0.940 93 F CB 1.894 40.870 39.000 -0.041 0.000 1.268 93 F HN 0.865 nan 8.300 nan 0.000 0.475 94 H N -0.867 118.292 119.070 0.149 0.000 2.948 94 H HA 0.594 5.152 4.556 0.003 0.000 0.315 94 H C -2.303 172.913 175.328 -0.186 0.000 1.360 94 H CA -1.217 54.800 56.048 -0.052 0.000 1.125 94 H CB 1.549 31.274 29.762 -0.062 0.000 1.844 94 H HN 0.654 nan 8.280 nan 0.000 0.529 95 F N -0.031 119.928 119.950 0.015 0.000 2.598 95 F HA 0.485 5.006 4.527 -0.010 0.000 0.327 95 F C 0.297 176.117 175.800 0.033 0.000 1.057 95 F CA -0.669 57.404 58.000 0.122 0.000 0.957 95 F CB 1.754 40.982 39.000 0.381 0.000 1.278 95 F HN 0.402 nan 8.300 nan 0.000 0.484 96 H N 0.069 119.454 119.070 0.524 0.000 2.538 96 H HA 0.402 4.959 4.556 0.002 0.000 0.353 96 H C -1.416 174.201 175.328 0.482 0.000 1.109 96 H CA -0.909 55.343 56.048 0.341 0.000 1.192 96 H CB 2.147 32.062 29.762 0.254 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.126 122.621 121.300 0.326 0.000 3.025 97 W HA 0.657 5.305 4.660 -0.021 0.000 0.343 97 W C -0.866 175.817 176.519 0.274 0.000 1.246 97 W CA -1.352 56.116 57.345 0.204 0.000 1.178 97 W CB 0.498 30.016 29.460 0.096 0.000 1.463 97 W HN 0.706 nan 8.180 nan 0.000 0.578 98 G N -0.191 108.849 108.800 0.400 0.000 2.601 98 G HA2 0.423 4.381 3.960 -0.003 0.000 0.317 98 G HA3 0.423 4.381 3.960 -0.003 0.000 0.317 98 G C 0.276 175.381 174.900 0.342 0.000 1.246 98 G CA -0.408 44.892 45.100 0.334 0.000 1.012 98 G HN 0.960 nan 8.290 nan 0.000 0.494 99 S N -1.415 114.450 115.700 0.276 0.000 2.528 99 S HA 0.279 4.747 4.470 -0.003 0.000 0.219 99 S C 0.606 175.304 174.600 0.163 0.000 0.985 99 S CA 0.087 58.416 58.200 0.215 0.000 0.914 99 S CB -0.338 62.972 63.200 0.185 0.000 0.776 99 S HN 0.328 nan 8.310 nan 0.000 0.526 100 L N 0.547 121.858 121.223 0.146 0.000 2.424 100 L HA 0.496 4.835 4.340 -0.003 0.000 0.258 100 L C -0.282 176.630 176.870 0.071 0.000 0.995 100 L CA -0.891 54.006 54.840 0.095 0.000 0.821 100 L CB 1.674 43.782 42.059 0.081 0.000 1.383 100 L HN -0.202 nan 8.230 nan 0.000 0.410 101 D N 1.300 121.726 120.400 0.042 0.000 2.310 101 D HA -0.058 4.580 4.640 -0.003 0.000 0.212 101 D C 1.698 177.993 176.300 -0.010 0.000 0.965 101 D CA 1.132 55.146 54.000 0.022 0.000 0.879 101 D CB 0.171 40.978 40.800 0.012 0.000 0.921 101 D HN 0.807 nan 8.370 nan 0.000 0.510 102 G N -0.008 108.779 108.800 -0.021 0.000 3.124 102 G HA2 0.004 3.962 3.960 -0.003 0.000 0.212 102 G HA3 0.004 3.962 3.960 -0.003 0.000 0.212 102 G C 0.413 175.251 174.900 -0.104 0.000 1.181 102 G CA -0.079 44.982 45.100 -0.064 0.000 0.803 102 G HN 0.284 nan 8.290 nan 0.000 0.529 103 Q N -3.081 116.656 119.800 -0.104 0.000 2.590 103 Q HA 0.586 4.924 4.340 -0.003 0.000 0.295 103 Q C 0.109 175.938 176.000 -0.284 0.000 0.973 103 Q CA -0.452 55.188 55.803 -0.273 0.000 0.768 103 Q CB 1.373 29.993 28.738 -0.196 0.000 1.479 103 Q HN 0.458 nan 8.270 nan 0.000 0.419 104 G N 0.542 108.900 108.800 -0.737 0.000 3.211 104 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.202 104 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.202 104 G C 0.099 174.814 174.900 -0.308 0.000 1.035 104 G CA 0.108 44.938 45.100 -0.450 0.000 0.846 104 G HN 1.132 nan 8.290 nan 0.000 0.464 105 S N 0.490 116.064 115.700 -0.210 0.000 2.593 105 S HA 0.605 5.073 4.470 -0.003 0.000 0.269 105 S C 0.838 175.430 174.600 -0.013 0.000 1.334 105 S CA 0.656 58.900 58.200 0.072 0.000 1.015 105 S CB 2.089 65.498 63.200 0.348 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.721 121.013 120.200 0.153 0.000 2.057 106 E HA 0.042 4.391 4.350 -0.003 0.000 0.191 106 E C -0.101 176.485 176.600 -0.024 0.000 0.959 106 E CA 0.351 56.797 56.400 0.076 0.000 0.828 106 E CB -0.278 29.419 29.700 -0.004 0.000 0.800 106 E HN 0.785 nan 8.360 nan 0.000 0.460 107 H N 0.842 120.011 119.070 0.164 0.000 2.852 107 H HA 0.075 4.629 4.556 -0.004 0.000 0.362 107 H C 0.147 175.626 175.328 0.252 0.000 1.122 107 H CA 0.664 56.821 56.048 0.182 0.000 1.419 107 H CB 0.668 30.566 29.762 0.227 0.000 1.401 107 H HN 0.076 nan 8.280 nan 0.000 0.609 108 T N -1.204 113.465 114.554 0.192 0.000 2.916 108 T HA 0.621 4.969 4.350 -0.003 0.000 0.292 108 T C -0.857 173.818 174.700 -0.043 0.000 1.055 108 T CA -1.044 61.071 62.100 0.025 0.000 1.009 108 T CB 1.287 70.125 68.868 -0.051 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.423 122.258 119.914 -0.132 0.000 2.349 109 V HA 0.350 4.469 4.120 -0.003 0.000 0.284 109 V C -0.540 175.474 176.094 -0.134 0.000 1.014 109 V CA -0.691 61.505 62.300 -0.173 0.000 0.826 109 V CB 0.713 32.460 31.823 -0.125 0.000 1.009 109 V HN 1.119 nan 8.190 nan 0.000 0.431 110 D N 4.783 125.110 120.400 -0.122 0.000 2.708 110 D HA -0.181 4.457 4.640 -0.003 0.000 0.236 110 D C 1.053 177.320 176.300 -0.055 0.000 1.146 110 D CA 0.945 54.917 54.000 -0.046 0.000 0.662 110 D CB -0.438 40.375 40.800 0.021 0.000 1.059 110 D HN 0.826 nan 8.370 nan 0.000 0.428 111 K N -2.693 117.660 120.400 -0.078 0.000 3.547 111 K HA -0.259 4.059 4.320 -0.003 0.000 0.309 111 K C 0.577 177.107 176.600 -0.117 0.000 1.324 111 K CA 1.299 57.538 56.287 -0.080 0.000 0.988 111 K CB -1.425 31.041 32.500 -0.057 0.000 1.261 111 K HN 0.590 nan 8.250 nan 0.000 0.444 112 K N 2.514 122.819 120.400 -0.158 0.000 2.416 112 K HA 0.080 4.398 4.320 -0.003 0.000 0.283 112 K C -0.399 176.024 176.600 -0.294 0.000 1.037 112 K CA 0.311 56.444 56.287 -0.256 0.000 0.995 112 K CB 0.443 32.734 32.500 -0.348 0.000 0.938 112 K HN -0.000 nan 8.250 nan 0.000 0.475 113 K N 3.668 123.888 120.400 -0.300 0.000 2.183 113 K HA 0.172 4.490 4.320 -0.003 0.000 0.274 113 K C -0.828 175.566 176.600 -0.344 0.000 1.009 113 K CA -0.561 55.558 56.287 -0.280 0.000 0.888 113 K CB 0.858 33.176 32.500 -0.303 0.000 1.078 113 K HN 0.389 nan 8.250 nan 0.000 0.459 114 Y N 0.072 120.250 120.300 -0.204 0.000 2.334 114 Y HA 0.152 4.700 4.550 -0.004 0.000 0.325 114 Y C 1.485 177.342 175.900 -0.072 0.000 1.308 114 Y CA -0.158 57.874 58.100 -0.114 0.000 1.389 114 Y CB 0.956 39.390 38.460 -0.043 0.000 1.328 114 Y HN 0.730 nan 8.280 nan 0.000 0.532 115 A N 0.814 123.728 122.820 0.157 0.000 2.015 115 A HA 0.355 4.673 4.320 -0.003 0.000 0.219 115 A C 0.786 178.452 177.584 0.137 0.000 1.163 115 A CA 1.586 53.678 52.037 0.091 0.000 0.646 115 A CB -0.543 18.500 19.000 0.072 0.000 0.806 115 A HN 0.756 nan 8.150 nan 0.000 0.448 116 A N -1.781 121.164 122.820 0.208 0.000 2.540 116 A HA 0.663 4.981 4.320 -0.003 0.000 0.291 116 A C -1.055 176.722 177.584 0.321 0.000 1.083 116 A CA -0.193 52.006 52.037 0.271 0.000 0.650 116 A CB 0.690 19.817 19.000 0.211 0.000 1.292 116 A HN 0.226 nan 8.150 nan 0.000 0.435 117 E N -0.117 120.288 120.200 0.342 0.000 2.304 117 E HA 0.507 4.855 4.350 -0.003 0.000 0.277 117 E C -2.082 174.594 176.600 0.127 0.000 0.898 117 E CA -0.638 55.900 56.400 0.230 0.000 0.764 117 E CB 1.811 31.640 29.700 0.215 0.000 1.216 117 E HN 0.800 nan 8.360 nan 0.000 0.419 118 L N 4.497 125.724 121.223 0.005 0.000 2.289 118 L HA 0.441 4.779 4.340 -0.003 0.000 0.285 118 L C -1.477 175.331 176.870 -0.103 0.000 1.049 118 L CA -0.104 54.555 54.840 -0.302 0.000 0.804 118 L CB 1.031 42.882 42.059 -0.345 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.564 124.489 119.070 -0.241 0.000 2.587 119 H HA 0.459 5.013 4.556 -0.004 0.000 0.325 119 H C -1.038 174.190 175.328 -0.166 0.000 1.012 119 H CA -0.870 55.093 56.048 -0.141 0.000 1.213 119 H CB 1.370 31.036 29.762 -0.161 0.000 1.431 119 H HN 0.494 nan 8.280 nan 0.000 0.492 120 L N 4.678 125.945 121.223 0.073 0.000 2.255 120 L HA 0.255 4.593 4.340 -0.003 0.000 0.289 120 L C -0.413 176.419 176.870 -0.063 0.000 1.046 120 L CA -0.634 54.222 54.840 0.027 0.000 0.816 120 L CB 1.049 43.163 42.059 0.093 0.000 1.197 120 L HN 0.358 nan 8.230 nan 0.000 0.427 121 V N 2.896 122.741 119.914 -0.114 0.000 2.407 121 V HA 0.380 4.498 4.120 -0.003 0.000 0.278 121 V C -0.494 175.517 176.094 -0.139 0.000 1.037 121 V CA -0.621 61.677 62.300 -0.004 0.000 0.900 121 V CB 0.965 32.898 31.823 0.184 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.459 122 H N 3.411 122.587 119.070 0.177 0.000 2.768 122 H HA 0.636 5.192 4.556 -0.000 0.000 0.371 122 H C -0.792 174.775 175.328 0.399 0.000 1.151 122 H CA -0.669 55.503 56.048 0.206 0.000 1.165 122 H CB 1.591 31.420 29.762 0.111 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.228 122.771 121.300 0.406 0.000 2.761 123 W HA 0.444 5.101 4.660 -0.004 0.000 0.340 123 W C -0.733 175.821 176.519 0.059 0.000 1.072 123 W CA -0.913 56.611 57.345 0.298 0.000 1.215 123 W CB 0.984 30.626 29.460 0.304 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 2.913 121.623 118.700 0.017 0.000 2.431 124 N HA 0.024 4.762 4.740 -0.003 0.000 0.265 124 N C 0.529 175.924 175.510 -0.191 0.000 1.184 124 N CA 0.470 53.157 53.050 -0.606 0.000 0.943 124 N CB 0.932 39.075 38.487 -0.574 0.000 1.080 124 N HN 0.530 nan 8.380 nan 0.000 0.477 128 Y N 1.587 121.939 120.300 0.087 0.000 2.458 128 Y HA 0.363 4.910 4.550 -0.004 0.000 0.256 128 Y C 1.767 177.720 175.900 0.088 0.000 1.159 128 Y CA 0.493 58.634 58.100 0.069 0.000 1.261 128 Y CB 1.175 39.657 38.460 0.036 0.000 1.119 128 Y HN 0.454 nan 8.280 nan 0.000 0.524 129 G N 0.697 109.682 108.800 0.308 0.000 2.550 129 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.233 129 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.233 129 G C -0.062 174.868 174.900 0.049 0.000 1.170 129 G CA 0.655 45.892 45.100 0.228 0.000 0.693 129 G HN 0.515 nan 8.290 nan 0.000 0.512 130 D N -2.034 118.207 120.400 -0.266 0.000 2.599 130 D HA 0.564 5.202 4.640 -0.003 0.000 0.252 130 D C 0.535 176.344 176.300 -0.818 0.000 1.232 130 D CA -0.281 53.260 54.000 -0.764 0.000 0.819 130 D CB 0.021 40.624 40.800 -0.328 0.000 1.401 130 D HN 0.266 nan 8.370 nan 0.000 0.429 131 F N 1.087 120.345 119.950 -1.153 0.000 2.095 131 F HA 0.069 4.596 4.527 0.000 0.000 0.298 131 F C 2.163 177.776 175.800 -0.312 0.000 1.104 131 F CA 2.460 60.020 58.000 -0.733 0.000 1.232 131 F CB -0.416 38.221 39.000 -0.605 0.000 0.987 131 F HN 0.526 nan 8.300 nan 0.000 0.475 132 G N 0.290 108.994 108.800 -0.161 0.000 2.432 132 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.219 132 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.219 132 G C 1.761 176.539 174.900 -0.204 0.000 1.135 132 G CA 0.627 45.637 45.100 -0.150 0.000 0.767 132 G HN 0.206 nan 8.290 nan 0.000 0.550 133 K N 0.697 120.985 120.400 -0.188 0.000 2.116 133 K HA 0.162 4.480 4.320 -0.003 0.000 0.203 133 K C 2.902 179.358 176.600 -0.240 0.000 1.052 133 K CA 0.942 57.133 56.287 -0.161 0.000 0.952 133 K CB -0.499 31.959 32.500 -0.070 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.597 124.286 122.820 -0.219 0.000 1.908 134 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 134 A C 2.254 179.655 177.584 -0.306 0.000 1.181 134 A CA 1.974 53.901 52.037 -0.183 0.000 0.627 134 A CB -0.825 18.216 19.000 0.069 0.000 0.818 134 A HN 0.171 nan 8.150 nan 0.000 0.445 135 V N -2.500 117.163 119.914 -0.419 0.000 3.078 135 V HA -0.160 3.958 4.120 -0.003 0.000 0.265 135 V C 1.529 177.482 176.094 -0.236 0.000 1.122 135 V CA 1.881 63.966 62.300 -0.359 0.000 1.141 135 V CB -1.070 30.485 31.823 -0.447 0.000 0.735 135 V HN 0.633 nan 8.190 nan 0.000 0.498 136 Q N 0.183 119.835 119.800 -0.247 0.000 2.365 136 Q HA 0.187 4.525 4.340 -0.003 0.000 0.203 136 Q C -0.105 175.759 176.000 -0.227 0.000 0.929 136 Q CA 0.145 55.829 55.803 -0.199 0.000 0.948 136 Q CB 0.236 28.868 28.738 -0.177 0.000 1.043 136 Q HN 0.657 nan 8.270 nan 0.000 0.505 137 Q N -0.475 119.149 119.800 -0.293 0.000 2.365 137 Q HA 0.241 4.579 4.340 -0.003 0.000 0.269 137 Q C -2.085 173.832 176.000 -0.137 0.000 1.061 137 Q CA -2.417 53.199 55.803 -0.313 0.000 0.816 137 Q CB 1.261 29.566 28.738 -0.721 0.000 1.325 137 Q HN -0.146 nan 8.270 nan 0.000 0.446 138 P HA -0.127 nan 4.420 nan 0.000 0.220 138 P C 0.178 177.505 177.300 0.046 0.000 1.148 138 P CA 1.328 64.430 63.100 0.003 0.000 0.803 138 P CB 0.313 32.026 31.700 0.022 0.000 0.782 139 D N -1.710 118.750 120.400 0.100 0.000 2.755 139 D HA 0.147 4.785 4.640 -0.003 0.000 0.257 139 D C 1.453 177.943 176.300 0.317 0.000 1.291 139 D CA -0.447 53.674 54.000 0.202 0.000 0.836 139 D CB -0.903 40.035 40.800 0.230 0.000 1.059 139 D HN 0.028 nan 8.370 nan 0.000 0.486 140 G N 0.050 108.962 108.800 0.187 0.000 2.453 140 G HA2 0.157 4.115 3.960 -0.003 0.000 0.215 140 G HA3 0.157 4.115 3.960 -0.003 0.000 0.215 140 G C 0.609 175.700 174.900 0.318 0.000 1.147 140 G CA 0.162 45.393 45.100 0.218 0.000 0.802 140 G HN 0.293 nan 8.290 nan 0.000 0.535 141 L N -0.132 121.255 121.223 0.273 0.000 2.341 141 L HA 0.750 5.088 4.340 -0.003 0.000 0.267 141 L C -0.651 176.289 176.870 0.117 0.000 1.009 141 L CA -1.166 53.841 54.840 0.280 0.000 0.819 141 L CB 2.459 44.579 42.059 0.101 0.000 1.323 141 L HN 0.027 nan 8.230 nan 0.000 0.425 142 A N 1.932 124.747 122.820 -0.009 0.000 2.335 142 A HA 0.751 5.069 4.320 -0.003 0.000 0.304 142 A C -1.073 176.380 177.584 -0.219 0.000 1.118 142 A CA -0.452 51.357 52.037 -0.379 0.000 0.757 142 A CB 1.532 20.027 19.000 -0.842 0.000 1.188 142 A HN 0.342 nan 8.150 nan 0.000 0.460 143 V N 3.338 122.965 119.914 -0.478 0.000 2.384 143 V HA 0.370 4.488 4.120 -0.003 0.000 0.287 143 V C -0.504 175.404 176.094 -0.311 0.000 1.020 143 V CA -0.543 61.472 62.300 -0.476 0.000 0.850 143 V CB 1.372 32.537 31.823 -1.095 0.000 0.987 143 V HN 0.809 nan 8.190 nan 0.000 0.436 144 L N 5.213 126.410 121.223 -0.042 0.000 2.260 144 L HA 0.772 5.110 4.340 -0.003 0.000 0.289 144 L C 0.574 177.512 176.870 0.113 0.000 1.057 144 L CA 0.435 55.284 54.840 0.016 0.000 0.811 144 L CB 0.663 42.758 42.059 0.060 0.000 1.184 144 L HN 0.718 nan 8.230 nan 0.000 0.429 145 G N 6.372 115.269 108.800 0.161 0.000 2.372 145 G HA2 0.651 4.609 3.960 -0.003 0.000 0.323 145 G HA3 0.651 4.609 3.960 -0.003 0.000 0.323 145 G C -0.974 173.890 174.900 -0.059 0.000 1.152 145 G CA -0.451 44.780 45.100 0.218 0.000 0.906 145 G HN 0.587 nan 8.290 nan 0.000 0.460 146 I N 1.668 122.176 120.570 -0.103 0.000 2.478 146 I HA 0.299 4.467 4.170 -0.003 0.000 0.287 146 I C -0.828 175.180 176.117 -0.182 0.000 1.042 146 I CA -0.648 60.558 61.300 -0.157 0.000 1.067 146 I CB 2.037 40.010 38.000 -0.045 0.000 1.233 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 5.865 125.770 119.950 -0.075 0.000 2.418 147 F HA 0.382 4.907 4.527 -0.004 0.000 0.341 147 F C 0.000 175.720 175.800 -0.134 0.000 1.120 147 F CA -0.316 57.552 58.000 -0.221 0.000 1.232 147 F CB 0.588 39.088 39.000 -0.834 0.000 1.175 147 F HN 0.156 nan 8.300 nan 0.000 0.569 148 L N 3.045 124.380 121.223 0.186 0.000 2.341 148 L HA 0.448 4.786 4.340 -0.003 0.000 0.278 148 L C -0.308 176.693 176.870 0.219 0.000 1.005 148 L CA -0.758 54.176 54.840 0.157 0.000 0.818 148 L CB 1.733 43.868 42.059 0.127 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.772 122.286 120.400 0.191 0.000 2.281 149 K HA 0.805 5.123 4.320 -0.003 0.000 0.242 149 K C -1.189 175.462 176.600 0.085 0.000 0.971 149 K CA -0.905 55.494 56.287 0.188 0.000 0.834 149 K CB 2.005 34.642 32.500 0.228 0.000 1.181 149 K HN 0.177 nan 8.250 nan 0.000 0.435 150 V N 1.820 121.767 119.914 0.054 0.000 2.406 150 V HA 0.475 4.593 4.120 -0.003 0.000 0.272 150 V C 0.501 176.608 176.094 0.023 0.000 1.043 150 V CA 0.576 62.889 62.300 0.021 0.000 0.915 150 V CB 0.331 32.159 31.823 0.007 0.000 0.988 150 V HN 1.105 nan 8.190 nan 0.000 0.466 151 G N 3.643 112.455 108.800 0.019 0.000 3.218 151 G HA2 0.276 4.234 3.960 -0.003 0.000 0.143 151 G HA3 0.276 4.234 3.960 -0.003 0.000 0.143 151 G C -0.024 174.885 174.900 0.015 0.000 1.220 151 G CA 0.302 45.414 45.100 0.019 0.000 1.382 151 G HN 0.801 nan 8.290 nan 0.000 0.682 152 S N 0.607 116.319 115.700 0.019 0.000 2.585 152 S HA 0.626 5.094 4.470 -0.003 0.000 0.273 152 S C 0.599 175.210 174.600 0.019 0.000 1.339 152 S CA 0.451 58.662 58.200 0.018 0.000 1.028 152 S CB 1.229 64.441 63.200 0.019 0.000 0.906 152 S HN 1.750 nan 8.310 nan 0.000 0.528 153 A N 1.286 124.117 122.820 0.019 0.000 2.445 153 A HA 0.422 4.740 4.320 -0.003 0.000 0.242 153 A C 0.315 177.920 177.584 0.035 0.000 1.075 153 A CA -0.370 51.681 52.037 0.023 0.000 0.777 153 A CB -0.099 18.916 19.000 0.025 0.000 1.013 153 A HN 0.804 nan 8.150 nan 0.000 0.493 154 K N 2.698 123.126 120.400 0.046 0.000 2.266 154 K HA 0.432 4.750 4.320 -0.003 0.000 0.274 154 K C -2.255 174.395 176.600 0.083 0.000 1.090 154 K CA -2.099 54.228 56.287 0.066 0.000 0.925 154 K CB 0.981 33.531 32.500 0.084 0.000 1.225 154 K HN 0.296 nan 8.250 nan 0.000 0.458 155 P HA -0.109 nan 4.420 nan 0.000 0.216 155 P C 0.921 178.288 177.300 0.111 0.000 1.150 155 P CA 1.079 64.224 63.100 0.076 0.000 0.837 155 P CB 0.271 32.002 31.700 0.051 0.000 0.786 156 G N -0.584 108.286 108.800 0.117 0.000 2.498 156 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.219 156 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.219 156 G C 1.299 176.395 174.900 0.326 0.000 1.119 156 G CA 0.244 45.437 45.100 0.155 0.000 0.766 156 G HN 0.243 nan 8.290 nan 0.000 0.552 157 L N -0.307 121.089 121.223 0.288 0.000 2.477 157 L HA 0.294 4.632 4.340 -0.003 0.000 0.220 157 L C 2.481 179.520 176.870 0.282 0.000 1.106 157 L CA 0.997 56.042 54.840 0.341 0.000 0.851 157 L CB 0.065 42.271 42.059 0.245 0.000 0.994 157 L HN 0.184 nan 8.230 nan 0.000 0.462 158 Q N 0.189 120.119 119.800 0.217 0.000 2.170 158 Q HA -0.230 4.108 4.340 -0.003 0.000 0.203 158 Q C 2.215 178.315 176.000 0.168 0.000 0.976 158 Q CA 1.671 57.564 55.803 0.151 0.000 0.858 158 Q CB -0.229 28.574 28.738 0.108 0.000 0.907 158 Q HN 0.409 nan 8.270 nan 0.000 0.433 159 K N -0.632 119.927 120.400 0.265 0.000 2.103 159 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 159 K C 1.771 178.561 176.600 0.316 0.000 1.048 159 K CA 1.467 57.933 56.287 0.298 0.000 0.930 159 K CB -0.053 32.684 32.500 0.395 0.000 0.716 159 K HN 0.182 nan 8.250 nan 0.000 0.444 160 V N 0.786 120.853 119.914 0.256 0.000 2.261 160 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 160 V C 2.438 178.381 176.094 -0.253 0.000 1.047 160 V CA 1.478 63.723 62.300 -0.092 0.000 1.015 160 V CB -0.306 31.497 31.823 -0.032 0.000 0.642 160 V HN 0.102 nan 8.190 nan 0.000 0.446 161 V N 0.245 120.090 119.914 -0.114 0.000 2.324 161 V HA -0.277 3.842 4.120 -0.003 0.000 0.250 161 V C 1.956 177.949 176.094 -0.169 0.000 1.060 161 V CA 2.246 64.447 62.300 -0.164 0.000 1.042 161 V CB -0.598 31.221 31.823 -0.006 0.000 0.650 161 V HN 0.582 nan 8.190 nan 0.000 0.450 162 D N -1.149 119.207 120.400 -0.074 0.000 2.340 162 D HA 0.035 4.673 4.640 -0.003 0.000 0.220 162 D C 1.582 177.833 176.300 -0.083 0.000 1.039 162 D CA 0.413 54.376 54.000 -0.060 0.000 0.866 162 D CB 0.919 41.718 40.800 -0.003 0.000 0.913 162 D HN 0.344 nan 8.370 nan 0.000 0.523 163 V N 0.349 120.178 119.914 -0.141 0.000 3.650 163 V HA 0.050 4.168 4.120 -0.003 0.000 0.271 163 V C 1.965 177.880 176.094 -0.299 0.000 1.281 163 V CA 0.317 62.511 62.300 -0.177 0.000 1.120 163 V CB -0.003 31.726 31.823 -0.157 0.000 0.856 163 V HN 0.127 nan 8.190 nan 0.000 0.443 164 L N 0.802 121.794 121.223 -0.386 0.000 2.141 164 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 164 L C 2.260 178.961 176.870 -0.281 0.000 1.094 164 L CA 1.730 56.298 54.840 -0.453 0.000 0.763 164 L CB -0.730 40.993 42.059 -0.560 0.000 0.908 164 L HN 0.486 nan 8.230 nan 0.000 0.437 165 D N -0.888 119.393 120.400 -0.199 0.000 2.263 165 D HA -0.174 4.464 4.640 -0.003 0.000 0.208 165 D C 2.053 178.282 176.300 -0.118 0.000 0.971 165 D CA 1.286 55.206 54.000 -0.134 0.000 0.867 165 D CB -0.379 40.363 40.800 -0.097 0.000 0.929 165 D HN 0.352 nan 8.370 nan 0.000 0.492 166 S N 0.242 115.862 115.700 -0.134 0.000 2.527 166 S HA 0.004 4.472 4.470 -0.003 0.000 0.222 166 S C 1.377 175.904 174.600 -0.122 0.000 0.985 166 S CA -0.150 57.984 58.200 -0.109 0.000 0.921 166 S CB -0.808 62.335 63.200 -0.094 0.000 0.772 166 S HN 0.531 nan 8.310 nan 0.000 0.529 167 I N -2.133 118.340 120.570 -0.162 0.000 3.176 167 I HA 0.516 4.684 4.170 -0.003 0.000 0.339 167 I C 0.963 177.004 176.117 -0.127 0.000 1.505 167 I CA -0.756 60.453 61.300 -0.150 0.000 0.969 167 I CB 0.492 38.370 38.000 -0.202 0.000 1.636 167 I HN -0.047 nan 8.210 nan 0.000 0.523 168 K N 1.659 121.999 120.400 -0.099 0.000 2.097 168 K HA -0.043 4.275 4.320 -0.003 0.000 0.206 168 K C 0.661 177.236 176.600 -0.041 0.000 1.049 168 K CA 1.857 58.098 56.287 -0.076 0.000 0.933 168 K CB 0.105 32.569 32.500 -0.060 0.000 0.717 168 K HN 0.698 nan 8.250 nan 0.000 0.442 169 T N -1.542 112.993 114.554 -0.031 0.000 2.932 169 T HA 0.249 4.597 4.350 -0.003 0.000 0.289 169 T C -0.706 173.993 174.700 -0.003 0.000 1.039 169 T CA -1.107 60.990 62.100 -0.005 0.000 1.024 169 T CB 1.929 70.795 68.868 -0.003 0.000 1.090 169 T HN 0.087 nan 8.240 nan 0.000 0.496 170 K N 0.264 120.675 120.400 0.018 0.000 2.511 170 K HA 0.291 4.610 4.320 -0.003 0.000 0.280 170 K C 1.428 178.023 176.600 -0.009 0.000 1.008 170 K CA 1.419 57.714 56.287 0.013 0.000 1.050 170 K CB -0.690 31.827 32.500 0.028 0.000 0.889 170 K HN 1.142 nan 8.250 nan 0.000 0.484 171 G N 2.950 111.738 108.800 -0.020 0.000 2.217 171 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.246 171 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.246 171 G C -0.320 174.560 174.900 -0.034 0.000 0.990 171 G CA -0.118 44.966 45.100 -0.027 0.000 0.627 171 G HN 0.539 nan 8.290 nan 0.000 0.522 172 K N 1.594 121.971 120.400 -0.039 0.000 2.298 172 K HA 0.583 4.901 4.320 -0.003 0.000 0.280 172 K C 0.583 177.144 176.600 -0.065 0.000 1.032 172 K CA 0.598 56.854 56.287 -0.051 0.000 0.958 172 K CB 1.429 33.895 32.500 -0.057 0.000 0.978 172 K HN 0.757 nan 8.250 nan 0.000 0.472 173 S N 0.024 115.685 115.700 -0.066 0.000 2.634 173 S HA 0.888 5.356 4.470 -0.003 0.000 0.296 173 S C -0.979 173.574 174.600 -0.077 0.000 1.104 173 S CA -0.967 57.185 58.200 -0.079 0.000 0.920 173 S CB 2.222 65.383 63.200 -0.064 0.000 1.111 173 S HN 0.592 nan 8.310 nan 0.000 0.493 174 A N 0.876 123.645 122.820 -0.086 0.000 2.515 174 A HA 0.690 5.008 4.320 -0.003 0.000 0.298 174 A C -1.395 176.181 177.584 -0.013 0.000 1.059 174 A CA -0.853 51.151 52.037 -0.055 0.000 0.698 174 A CB 0.871 19.827 19.000 -0.073 0.000 1.289 174 A HN 0.776 nan 8.150 nan 0.000 0.404 175 D N 0.240 120.648 120.400 0.013 0.000 2.443 175 D HA 0.336 4.974 4.640 -0.003 0.000 0.239 175 D C -1.017 175.365 176.300 0.137 0.000 1.136 175 D CA 1.313 55.336 54.000 0.038 0.000 0.879 175 D CB 0.449 41.256 40.800 0.012 0.000 1.195 175 D HN 0.343 nan 8.370 nan 0.000 0.443 176 F N 1.419 121.307 119.950 -0.103 0.000 2.824 176 F HA 0.082 4.614 4.527 0.009 0.000 0.368 176 F C -0.264 175.482 175.800 -0.090 0.000 1.398 176 F CA -0.507 57.428 58.000 -0.109 0.000 1.142 176 F CB 0.349 39.244 39.000 -0.176 0.000 1.997 176 F HN 0.125 nan 8.300 nan 0.000 0.598 177 T N -1.453 112.996 114.554 -0.176 0.000 2.918 177 T HA 0.363 4.711 4.350 -0.003 0.000 0.283 177 T C 0.440 175.027 174.700 -0.188 0.000 1.001 177 T CA -0.222 61.789 62.100 -0.148 0.000 1.041 177 T CB 1.273 70.094 68.868 -0.078 0.000 1.028 177 T HN 0.469 nan 8.240 nan 0.000 0.511 178 N N -1.324 117.317 118.700 -0.099 0.000 2.747 178 N HA -0.182 4.556 4.740 -0.003 0.000 0.249 178 N C -1.006 174.462 175.510 -0.070 0.000 1.107 178 N CA 0.433 53.443 53.050 -0.067 0.000 0.707 178 N CB -1.798 36.647 38.487 -0.070 0.000 1.054 178 N HN 0.642 nan 8.380 nan 0.000 0.555 179 F N 1.505 121.333 119.950 -0.204 0.000 2.410 179 F HA 0.329 4.859 4.527 0.005 0.000 0.348 179 F C 0.300 176.176 175.800 0.127 0.000 1.106 179 F CA -0.933 57.006 58.000 -0.101 0.000 1.163 179 F CB 0.775 39.693 39.000 -0.136 0.000 1.129 179 F HN -0.034 nan 8.300 nan 0.000 0.516 180 D N 8.487 128.413 120.400 -0.789 0.000 2.443 180 D HA 0.274 4.912 4.640 -0.003 0.000 0.221 180 D C -1.812 174.189 176.300 -0.498 0.000 1.097 180 D CA -2.432 51.313 54.000 -0.425 0.000 0.865 180 D CB 1.537 42.166 40.800 -0.285 0.000 1.034 180 D HN 0.282 nan 8.370 nan 0.000 0.511 181 P HA -0.045 nan 4.420 nan 0.000 0.230 181 P C 1.052 178.409 177.300 0.094 0.000 1.158 181 P CA 0.291 63.452 63.100 0.102 0.000 0.769 181 P CB 0.436 32.165 31.700 0.049 0.000 0.807 182 R N -0.097 120.463 120.500 0.101 0.000 2.193 182 R HA -0.022 4.316 4.340 -0.003 0.000 0.229 182 R C 2.369 178.689 176.300 0.033 0.000 1.110 182 R CA 1.294 57.456 56.100 0.104 0.000 0.988 182 R CB -0.960 29.381 30.300 0.069 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.075 108.864 108.800 -0.018 0.000 2.848 183 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.208 183 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.208 183 G C 1.057 175.998 174.900 0.069 0.000 1.152 183 G CA 0.020 45.123 45.100 0.004 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.005 121.266 121.223 0.080 0.000 2.693 184 L HA 0.393 4.731 4.340 -0.003 0.000 0.235 184 L C 0.363 177.264 176.870 0.052 0.000 1.127 184 L CA -0.151 54.743 54.840 0.089 0.000 0.914 184 L CB 0.166 42.252 42.059 0.045 0.000 1.193 184 L HN 0.063 nan 8.230 nan 0.000 0.502 185 L N 1.620 122.867 121.223 0.041 0.000 2.334 185 L HA 0.384 4.723 4.340 -0.003 0.000 0.277 185 L C -1.847 175.028 176.870 0.010 0.000 1.075 185 L CA -1.822 53.029 54.840 0.018 0.000 0.804 185 L CB 0.720 42.781 42.059 0.002 0.000 1.174 185 L HN -0.153 nan 8.230 nan 0.000 0.438 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.203 177.491 177.300 -0.020 0.000 1.276 186 P CA -0.401 62.696 63.100 -0.006 0.000 0.788 186 P CB 1.000 32.693 31.700 -0.011 0.000 1.114 187 E N -0.124 120.062 120.200 -0.024 0.000 2.051 187 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 187 E C 0.568 177.139 176.600 -0.047 0.000 0.991 187 E CA 0.779 57.159 56.400 -0.032 0.000 0.799 187 E CB -0.114 29.567 29.700 -0.031 0.000 0.748 187 E HN 0.371 nan 8.360 nan 0.000 0.449 188 S N -0.503 115.159 115.700 -0.063 0.000 2.554 188 S HA 0.247 4.715 4.470 -0.003 0.000 0.278 188 S C 0.493 175.047 174.600 -0.077 0.000 1.242 188 S CA -0.601 57.549 58.200 -0.084 0.000 1.051 188 S CB 0.979 64.101 63.200 -0.130 0.000 0.986 188 S HN 0.304 nan 8.310 nan 0.000 0.502 189 L N 2.687 123.875 121.223 -0.059 0.000 2.700 189 L HA 0.282 4.620 4.340 -0.003 0.000 0.234 189 L C -0.176 176.723 176.870 0.047 0.000 1.156 189 L CA -0.291 54.539 54.840 -0.016 0.000 0.946 189 L CB -0.062 41.989 42.059 -0.012 0.000 1.216 189 L HN 0.540 nan 8.230 nan 0.000 0.493 190 D N 1.506 121.862 120.400 -0.074 0.000 2.533 190 D HA 0.089 4.727 4.640 -0.003 0.000 0.236 190 D C -0.430 175.779 176.300 -0.151 0.000 1.137 190 D CA 0.969 54.852 54.000 -0.195 0.000 0.867 190 D CB 0.380 40.847 40.800 -0.555 0.000 1.170 190 D HN 0.161 nan 8.370 nan 0.000 0.474 191 Y N -0.869 119.376 120.300 -0.092 0.000 2.625 191 Y HA 0.621 5.170 4.550 -0.003 0.000 0.338 191 Y C -1.379 174.511 175.900 -0.016 0.000 1.123 191 Y CA -1.502 56.547 58.100 -0.085 0.000 1.046 191 Y CB 0.985 39.444 38.460 -0.001 0.000 1.299 191 Y HN 0.222 nan 8.280 nan 0.000 0.464 192 W N 0.976 122.530 121.300 0.423 0.000 2.570 192 W HA 0.625 5.283 4.660 -0.004 0.000 0.337 192 W C -0.657 176.115 176.519 0.421 0.000 1.067 192 W CA -0.740 56.801 57.345 0.326 0.000 1.229 192 W CB 2.264 31.880 29.460 0.261 0.000 1.355 192 W HN 0.717 nan 8.180 nan 0.000 0.555 193 T N 2.385 117.294 114.554 0.592 0.000 2.909 193 T HA 0.665 5.013 4.350 -0.003 0.000 0.299 193 T C -1.647 173.319 174.700 0.444 0.000 1.073 193 T CA -0.220 62.151 62.100 0.450 0.000 0.999 193 T CB 1.410 70.495 68.868 0.361 0.000 1.098 193 T HN 0.332 nan 8.240 nan 0.000 0.477 194 Y N 1.795 122.236 120.300 0.234 0.000 2.677 194 Y HA 0.772 5.320 4.550 -0.004 0.000 0.334 194 Y C -3.282 172.753 175.900 0.226 0.000 1.196 194 Y CA -2.563 55.652 58.100 0.191 0.000 1.059 194 Y CB 0.566 39.120 38.460 0.158 0.000 1.315 194 Y HN 0.397 nan 8.280 nan 0.000 0.455 195 P HA 0.542 nan 4.420 nan 0.000 0.286 195 P C -0.467 176.905 177.300 0.120 0.000 1.269 195 P CA 0.378 63.505 63.100 0.045 0.000 0.787 195 P CB 1.956 33.722 31.700 0.110 0.000 0.920 196 G N 1.628 110.506 108.800 0.130 0.000 2.827 196 G HA2 0.602 4.560 3.960 -0.003 0.000 0.202 196 G HA3 0.602 4.560 3.960 -0.003 0.000 0.202 196 G C -1.073 174.004 174.900 0.295 0.000 1.185 196 G CA -0.315 44.973 45.100 0.314 0.000 0.920 196 G HN 0.657 nan 8.290 nan 0.000 0.550 197 S N -1.243 114.716 115.700 0.431 0.000 2.667 197 S HA 0.733 5.201 4.470 -0.003 0.000 0.292 197 S C -0.379 174.461 174.600 0.400 0.000 1.126 197 S CA -0.734 57.644 58.200 0.297 0.000 0.881 197 S CB 1.256 64.578 63.200 0.204 0.000 1.132 197 S HN 0.656 nan 8.310 nan 0.000 0.492 198 L N 1.575 122.932 121.223 0.225 0.000 2.483 198 L HA 0.203 4.541 4.340 -0.003 0.000 0.276 198 L C 1.732 178.750 176.870 0.248 0.000 1.213 198 L CA 0.211 55.193 54.840 0.236 0.000 0.843 198 L CB 0.490 42.610 42.059 0.102 0.000 1.107 198 L HN 1.096 nan 8.230 nan 0.000 0.487 199 T N -3.543 111.207 114.554 0.327 0.000 3.069 199 T HA 0.090 4.438 4.350 -0.003 0.000 0.252 199 T C 0.496 175.323 174.700 0.212 0.000 1.053 199 T CA 0.052 62.323 62.100 0.286 0.000 0.964 199 T CB -0.223 68.835 68.868 0.318 0.000 1.005 199 T HN 0.714 nan 8.240 nan 0.000 0.532 200 T N -0.644 113.892 114.554 -0.030 0.000 2.908 200 T HA 0.633 4.981 4.350 -0.003 0.000 0.290 200 T C -3.345 170.797 174.700 -0.930 0.000 1.034 200 T CA -2.555 59.180 62.100 -0.609 0.000 1.010 200 T CB 1.589 70.179 68.868 -0.463 0.000 1.068 200 T HN -0.230 nan 8.240 nan 0.000 0.481 201 P HA 0.103 nan 4.420 nan 0.000 0.263 201 P C -1.697 175.009 177.300 -0.990 0.000 1.175 201 P CA -0.849 61.186 63.100 -1.776 0.000 0.761 201 P CB 0.093 30.020 31.700 -2.955 0.000 0.794 202 P HA 0.130 nan 4.420 nan 0.000 0.257 202 P C 0.158 177.257 177.300 -0.336 0.000 1.281 202 P CA 0.132 62.903 63.100 -0.548 0.000 0.826 202 P CB 0.055 31.680 31.700 -0.125 0.000 1.237 203 L N -2.619 118.417 121.223 -0.312 0.000 4.040 203 L HA -0.204 4.134 4.340 -0.003 0.000 0.410 203 L C 0.233 177.091 176.870 -0.019 0.000 1.187 203 L CA 0.072 54.837 54.840 -0.124 0.000 0.956 203 L CB -2.303 39.700 42.059 -0.093 0.000 2.022 203 L HN 0.079 nan 8.230 nan 0.000 0.897 204 L N 0.758 121.965 121.223 -0.027 0.000 2.456 204 L HA 0.053 4.391 4.340 -0.003 0.000 0.272 204 L C 1.223 178.108 176.870 0.025 0.000 1.189 204 L CA 0.361 55.198 54.840 -0.006 0.000 0.846 204 L CB 0.269 42.304 42.059 -0.040 0.000 1.111 204 L HN 0.133 nan 8.230 nan 0.000 0.475 205 E N 2.465 122.683 120.200 0.031 0.000 2.028 205 E HA 0.081 4.429 4.350 -0.003 0.000 0.275 205 E C 0.166 176.781 176.600 0.026 0.000 1.171 205 E CA -0.233 56.200 56.400 0.054 0.000 1.186 205 E CB 0.111 29.849 29.700 0.063 0.000 1.256 205 E HN 0.726 nan 8.360 nan 0.000 0.474 206 C N -1.164 118.143 119.300 0.012 0.000 3.512 206 C HA 0.400 4.858 4.460 -0.003 0.000 0.276 206 C C 0.370 175.349 174.990 -0.019 0.000 1.592 206 C CA -0.617 58.391 59.018 -0.018 0.000 1.803 206 C CB -0.867 26.832 27.740 -0.067 0.000 2.996 206 C HN 0.161 nan 8.230 nan 0.000 0.590 207 V N 2.211 122.102 119.914 -0.038 0.000 2.459 207 V HA 0.446 4.564 4.120 -0.003 0.000 0.295 207 V C 0.110 176.082 176.094 -0.203 0.000 1.029 207 V CA 0.320 62.508 62.300 -0.186 0.000 0.874 207 V CB 1.760 33.350 31.823 -0.387 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.438 208 T N 4.703 119.108 114.554 -0.248 0.000 2.723 208 T HA 0.256 4.604 4.350 -0.003 0.000 0.297 208 T C -0.432 174.029 174.700 -0.398 0.000 0.925 208 T CA 0.004 61.953 62.100 -0.252 0.000 1.030 208 T CB -0.033 68.702 68.868 -0.223 0.000 0.905 208 T HN 0.556 nan 8.240 nan 0.000 0.502 209 W N 3.497 124.581 121.300 -0.359 0.000 2.272 209 W HA 0.540 5.196 4.660 -0.007 0.000 0.318 209 W C 0.074 176.463 176.519 -0.216 0.000 1.255 209 W CA -0.744 56.395 57.345 -0.344 0.000 1.200 209 W CB 0.520 29.615 29.460 -0.609 0.000 1.170 209 W HN 0.463 nan 8.180 nan 0.000 0.549 210 I N 4.529 125.136 120.570 0.062 0.000 2.493 210 I HA 0.192 4.360 4.170 -0.003 0.000 0.279 210 I C -0.894 175.294 176.117 0.119 0.000 1.045 210 I CA -0.822 60.481 61.300 0.005 0.000 1.106 210 I CB 0.929 38.750 38.000 -0.299 0.000 1.216 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.884 126.946 119.914 0.247 0.000 2.347 211 V HA 0.374 4.492 4.120 -0.003 0.000 0.280 211 V C 0.369 176.621 176.094 0.263 0.000 1.021 211 V CA -0.598 61.811 62.300 0.182 0.000 0.847 211 V CB 1.598 33.496 31.823 0.125 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.310 125.588 121.223 0.092 0.000 2.416 212 L HA 0.246 4.584 4.340 -0.003 0.000 0.272 212 L C 1.686 178.607 176.870 0.085 0.000 1.161 212 L CA -0.009 54.863 54.840 0.052 0.000 0.845 212 L CB 0.510 42.565 42.059 -0.008 0.000 1.119 212 L HN 0.710 nan 8.230 nan 0.000 0.464 213 K N 2.327 122.611 120.400 -0.193 0.000 2.097 213 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 213 K C 0.693 177.287 176.600 -0.010 0.000 1.050 213 K CA 0.926 57.046 56.287 -0.278 0.000 0.938 213 K CB 0.236 32.206 32.500 -0.884 0.000 0.718 213 K HN 0.604 nan 8.250 nan 0.000 0.442 214 E N 2.522 122.682 120.200 -0.066 0.000 2.152 214 E HA 0.136 4.484 4.350 -0.003 0.000 0.285 214 E C -2.341 174.277 176.600 0.030 0.000 1.043 214 E CA -2.678 53.708 56.400 -0.023 0.000 0.839 214 E CB 0.917 30.577 29.700 -0.067 0.000 1.069 214 E HN 0.164 nan 8.360 nan 0.000 0.399 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C -0.122 177.204 177.300 0.043 0.000 1.246 215 P CA -0.214 62.902 63.100 0.026 0.000 0.795 215 P CB 0.765 32.460 31.700 -0.009 0.000 1.006 216 I N -2.332 118.270 120.570 0.053 0.000 2.664 216 I HA 0.499 4.667 4.170 -0.003 0.000 0.308 216 I C -0.199 175.959 176.117 0.070 0.000 0.984 216 I CA -0.691 60.644 61.300 0.059 0.000 1.213 216 I CB 1.420 39.460 38.000 0.067 0.000 1.379 216 I HN 0.070 nan 8.210 nan 0.000 0.501 217 S N 3.445 119.180 115.700 0.058 0.000 2.489 217 S HA 0.668 5.136 4.470 -0.003 0.000 0.291 217 S C -0.212 174.411 174.600 0.037 0.000 1.151 217 S CA -0.665 57.566 58.200 0.051 0.000 1.082 217 S CB 1.688 64.914 63.200 0.043 0.000 1.019 217 S HN 0.654 nan 8.310 nan 0.000 0.492 218 V N 0.513 120.437 119.914 0.017 0.000 3.074 218 V HA 0.901 5.019 4.120 -0.003 0.000 0.314 218 V C 0.017 176.101 176.094 -0.016 0.000 1.117 218 V CA -1.096 61.197 62.300 -0.011 0.000 1.014 218 V CB 1.619 33.398 31.823 -0.074 0.000 1.057 218 V HN 0.852 nan 8.190 nan 0.000 0.438 219 S N 0.994 116.684 115.700 -0.018 0.000 2.652 219 S HA 0.343 4.811 4.470 -0.003 0.000 0.270 219 S C 1.385 175.969 174.600 -0.027 0.000 1.243 219 S CA 0.138 58.331 58.200 -0.012 0.000 0.999 219 S CB 1.206 64.406 63.200 -0.001 0.000 0.973 219 S HN 1.926 nan 8.310 nan 0.000 0.544 220 S N 0.805 116.496 115.700 -0.015 0.000 2.383 220 S HA -0.188 4.280 4.470 -0.003 0.000 0.229 220 S C 1.327 175.917 174.600 -0.016 0.000 1.030 220 S CA 1.378 59.569 58.200 -0.015 0.000 1.002 220 S CB -0.860 62.339 63.200 -0.002 0.000 0.829 220 S HN 0.794 nan 8.310 nan 0.000 0.467 221 E N 1.613 121.808 120.200 -0.009 0.000 2.106 221 E HA -0.057 4.291 4.350 -0.003 0.000 0.192 221 E C 2.419 179.014 176.600 -0.008 0.000 0.984 221 E CA 1.285 57.682 56.400 -0.005 0.000 0.806 221 E CB -0.342 29.358 29.700 -0.000 0.000 0.750 221 E HN 0.693 nan 8.360 nan 0.000 0.458 222 Q N -0.060 119.731 119.800 -0.015 0.000 2.050 222 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 222 Q C 2.324 178.300 176.000 -0.040 0.000 0.980 222 Q CA 1.390 57.188 55.803 -0.009 0.000 0.840 222 Q CB -0.221 28.502 28.738 -0.025 0.000 0.898 222 Q HN 0.200 nan 8.270 nan 0.000 0.424 223 V N 0.838 120.667 119.914 -0.143 0.000 2.667 223 V HA -0.161 3.957 4.120 -0.003 0.000 0.252 223 V C 1.920 177.967 176.094 -0.078 0.000 1.065 223 V CA 1.041 63.196 62.300 -0.241 0.000 1.083 223 V CB -0.201 31.479 31.823 -0.238 0.000 0.692 223 V HN 0.326 nan 8.190 nan 0.000 0.468 224 L N -0.419 120.790 121.223 -0.023 0.000 2.083 224 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 224 L C 2.584 179.462 176.870 0.013 0.000 1.083 224 L CA 1.821 56.666 54.840 0.010 0.000 0.752 224 L CB -0.498 41.567 42.059 0.010 0.000 0.899 224 L HN 0.275 nan 8.230 nan 0.000 0.433 225 K N -0.835 119.570 120.400 0.009 0.000 2.155 225 K HA -0.104 4.214 4.320 -0.003 0.000 0.203 225 K C 2.012 178.574 176.600 -0.064 0.000 1.052 225 K CA 1.021 57.291 56.287 -0.028 0.000 0.948 225 K CB -0.108 32.364 32.500 -0.047 0.000 0.728 225 K HN 0.058 nan 8.250 nan 0.000 0.448 226 F N 1.478 121.220 119.950 -0.347 0.000 2.126 226 F HA -0.142 4.388 4.527 0.005 0.000 0.299 226 F C 2.003 177.657 175.800 -0.243 0.000 1.096 226 F CA 1.338 58.995 58.000 -0.572 0.000 1.255 226 F CB -0.247 37.998 39.000 -1.259 0.000 0.997 226 F HN -0.088 nan 8.300 nan 0.000 0.479 227 R N 0.065 120.623 120.500 0.097 0.000 2.323 227 R HA -0.039 4.299 4.340 -0.003 0.000 0.198 227 R C 1.515 177.893 176.300 0.129 0.000 0.988 227 R CA 0.472 56.712 56.100 0.234 0.000 1.041 227 R CB -0.199 30.217 30.300 0.194 0.000 0.926 227 R HN 0.292 nan 8.270 nan 0.000 0.476 228 K N 0.235 120.667 120.400 0.053 0.000 2.393 228 K HA 0.127 4.445 4.320 -0.003 0.000 0.193 228 K C 0.441 177.040 176.600 -0.001 0.000 1.026 228 K CA 0.015 56.311 56.287 0.016 0.000 1.064 228 K CB 0.318 32.808 32.500 -0.016 0.000 0.833 228 K HN 0.066 nan 8.250 nan 0.000 0.521 229 L N 1.448 122.678 121.223 0.012 0.000 2.479 229 L HA -0.019 4.319 4.340 -0.003 0.000 0.270 229 L C 0.124 176.983 176.870 -0.019 0.000 1.236 229 L CA 0.336 55.178 54.840 0.003 0.000 0.823 229 L CB 0.232 42.343 42.059 0.087 0.000 1.098 229 L HN 0.176 nan 8.230 nan 0.000 0.500 230 N N -0.284 118.398 118.700 -0.030 0.000 2.269 230 N HA 0.253 4.991 4.740 -0.003 0.000 0.304 230 N C -0.071 175.439 175.510 -0.001 0.000 1.072 230 N CA -0.705 52.328 53.050 -0.028 0.000 0.802 230 N CB 1.632 40.131 38.487 0.021 0.000 1.348 230 N HN 0.347 nan 8.380 nan 0.000 0.484 231 F N 0.531 120.524 119.950 0.072 0.000 2.259 231 F HA -0.052 4.451 4.527 -0.040 0.000 0.298 231 F C 1.645 177.459 175.800 0.022 0.000 1.088 231 F CA 0.325 58.356 58.000 0.051 0.000 1.358 231 F CB -0.270 38.765 39.000 0.058 0.000 1.040 231 F HN 0.485 nan 8.300 nan 0.000 0.505 232 N N 0.723 119.546 118.700 0.206 0.000 2.381 232 N HA 0.195 4.933 4.740 -0.003 0.000 0.254 232 N C 0.506 176.055 175.510 0.065 0.000 1.264 232 N CA 0.180 53.297 53.050 0.111 0.000 0.942 232 N CB 0.684 39.225 38.487 0.090 0.000 1.190 232 N HN 0.087 nan 8.380 nan 0.000 0.495 233 G N -0.755 108.067 108.800 0.036 0.000 2.537 233 G HA2 0.094 4.053 3.960 -0.003 0.000 0.273 233 G HA3 0.094 4.053 3.960 -0.003 0.000 0.273 233 G C -0.319 174.588 174.900 0.012 0.000 1.189 233 G CA -0.535 44.574 45.100 0.016 0.000 0.881 233 G HN 0.752 nan 8.290 nan 0.000 0.535 234 E N -0.570 119.631 120.200 0.002 0.000 2.452 234 E HA 0.305 4.653 4.350 -0.003 0.000 0.261 234 E C 1.363 177.963 176.600 0.000 0.000 0.987 234 E CA 0.952 57.351 56.400 -0.001 0.000 0.926 234 E CB 0.048 29.743 29.700 -0.008 0.000 0.934 234 E HN 1.064 nan 8.360 nan 0.000 0.452 235 G N 3.359 112.160 108.800 0.002 0.000 2.179 235 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.260 235 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.260 235 G C -0.098 174.806 174.900 0.007 0.000 0.977 235 G CA 0.518 45.619 45.100 0.003 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.533 236 E N 0.344 120.551 120.200 0.012 0.000 2.249 236 E HA 0.517 4.865 4.350 -0.003 0.000 0.263 236 E C -2.496 174.119 176.600 0.025 0.000 0.950 236 E CA -2.229 54.181 56.400 0.017 0.000 0.827 236 E CB 1.204 30.916 29.700 0.020 0.000 1.220 236 E HN 0.079 nan 8.360 nan 0.000 0.411 237 P HA -0.047 nan 4.420 nan 0.000 0.266 237 P C -0.843 176.486 177.300 0.049 0.000 1.195 237 P CA 0.201 63.322 63.100 0.035 0.000 0.768 237 P CB 0.409 32.130 31.700 0.035 0.000 0.838 238 E N 2.005 122.234 120.200 0.049 0.000 2.290 238 E HA 0.072 4.420 4.350 -0.003 0.000 0.277 238 E C -0.569 176.081 176.600 0.084 0.000 1.035 238 E CA -0.193 56.242 56.400 0.059 0.000 0.873 238 E CB 0.379 30.106 29.700 0.044 0.000 1.029 238 E HN 0.212 nan 8.360 nan 0.000 0.419 239 E N 4.729 125.000 120.200 0.118 0.000 2.220 239 E HA 0.236 4.584 4.350 -0.003 0.000 0.256 239 E C -1.177 175.517 176.600 0.157 0.000 0.881 239 E CA -0.520 55.989 56.400 0.182 0.000 0.766 239 E CB 0.764 30.621 29.700 0.262 0.000 1.187 239 E HN 0.506 nan 8.360 nan 0.000 0.419 240 L N 3.954 125.236 121.223 0.098 0.000 2.453 240 L HA 0.210 4.548 4.340 -0.003 0.000 0.272 240 L C 0.984 177.709 176.870 -0.242 0.000 1.182 240 L CA 0.127 54.963 54.840 -0.006 0.000 0.858 240 L CB 0.433 42.522 42.059 0.051 0.000 1.120 240 L HN 0.563 nan 8.230 nan 0.000 0.474 241 M N 6.081 125.392 119.600 -0.481 0.000 2.821 241 M HA 0.311 4.789 4.480 -0.003 0.000 0.305 241 M C -0.778 175.300 176.300 -0.370 0.000 1.466 241 M CA -0.290 54.361 55.300 -1.082 0.000 1.526 241 M CB -0.160 32.087 32.600 -0.589 0.000 1.321 241 M HN 0.462 nan 8.290 nan 0.000 0.492 242 V N 0.881 120.597 119.914 -0.330 0.000 3.114 242 V HA 0.568 4.686 4.120 -0.003 0.000 0.308 242 V C -0.425 175.660 176.094 -0.015 0.000 1.168 242 V CA -0.910 61.350 62.300 -0.067 0.000 1.015 242 V CB 1.981 33.896 31.823 0.153 0.000 1.050 242 V HN 0.733 nan 8.190 nan 0.000 0.433 243 D N 2.194 122.611 120.400 0.028 0.000 2.723 243 D HA -0.152 4.486 4.640 -0.003 0.000 0.236 243 D C 0.250 176.397 176.300 -0.255 0.000 1.138 243 D CA 1.373 55.440 54.000 0.113 0.000 0.676 243 D CB -0.909 39.971 40.800 0.132 0.000 1.069 243 D HN 1.082 nan 8.370 nan 0.000 0.430 244 N N 0.367 118.832 118.700 -0.393 0.000 2.802 244 N HA 0.060 4.798 4.740 -0.003 0.000 0.288 244 N C -0.140 175.061 175.510 -0.515 0.000 1.268 244 N CA -0.569 51.852 53.050 -1.048 0.000 1.035 244 N CB -0.443 37.602 38.487 -0.736 0.000 1.353 244 N HN 0.422 nan 8.380 nan 0.000 0.522 245 W N -0.498 120.662 121.300 -0.233 0.000 2.736 245 W HA 0.531 5.188 4.660 -0.005 0.000 0.335 245 W C -0.446 176.206 176.519 0.221 0.000 1.059 245 W CA -1.106 56.284 57.345 0.076 0.000 1.226 245 W CB 0.688 30.181 29.460 0.056 0.000 1.416 245 W HN -0.129 nan 8.180 nan 0.000 0.505 246 R N 4.410 125.140 120.500 0.384 0.000 2.357 246 R HA 0.359 4.697 4.340 -0.003 0.000 0.296 246 R C -2.047 174.396 176.300 0.238 0.000 1.052 246 R CA -1.321 54.880 56.100 0.168 0.000 0.988 246 R CB 1.228 31.641 30.300 0.189 0.000 1.025 246 R HN 0.198 nan 8.270 nan 0.000 0.469 247 P HA 0.093 nan 4.420 nan 0.000 0.276 247 P C -1.022 176.317 177.300 0.066 0.000 1.261 247 P CA -0.385 62.858 63.100 0.238 0.000 0.800 247 P CB 0.632 32.417 31.700 0.142 0.000 1.066 248 A N 1.649 124.493 122.820 0.040 0.000 2.531 248 A HA 0.123 4.441 4.320 -0.003 0.000 0.236 248 A C 0.477 178.033 177.584 -0.047 0.000 1.062 248 A CA 0.234 52.245 52.037 -0.044 0.000 0.760 248 A CB -0.465 18.506 19.000 -0.050 0.000 0.995 248 A HN 0.435 nan 8.150 nan 0.000 0.501 249 Q N 0.872 120.633 119.800 -0.065 0.000 2.241 249 Q HA 0.485 4.823 4.340 -0.003 0.000 0.262 249 Q C -2.529 173.441 176.000 -0.051 0.000 1.014 249 Q CA -2.063 53.712 55.803 -0.047 0.000 0.885 249 Q CB 0.347 29.072 28.738 -0.022 0.000 1.311 249 Q HN 0.475 nan 8.270 nan 0.000 0.461 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.502 177.782 177.300 -0.033 0.000 1.204 250 P CA -0.156 62.922 63.100 -0.037 0.000 0.768 250 P CB 0.535 32.219 31.700 -0.026 0.000 0.842 251 L N 3.770 124.964 121.223 -0.049 0.000 2.093 251 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 251 L C 0.988 177.854 176.870 -0.006 0.000 1.085 251 L CA 1.599 56.409 54.840 -0.049 0.000 0.755 251 L CB -0.791 41.222 42.059 -0.077 0.000 0.904 251 L HN 0.435 nan 8.230 nan 0.000 0.435 252 K N -0.984 119.414 120.400 -0.005 0.000 1.882 252 K HA -0.380 3.938 4.320 -0.003 0.000 0.199 252 K C 0.482 177.093 176.600 0.017 0.000 1.562 252 K CA 1.599 57.891 56.287 0.009 0.000 0.515 252 K CB -1.323 31.188 32.500 0.019 0.000 0.682 252 K HN 0.404 nan 8.250 nan 0.000 0.843 253 N N 2.204 120.922 118.700 0.029 0.000 3.331 253 N HA 0.056 4.794 4.740 -0.003 0.000 0.303 253 N C -0.930 174.609 175.510 0.050 0.000 1.326 253 N CA 0.054 53.124 53.050 0.033 0.000 1.207 253 N CB 0.138 38.644 38.487 0.031 0.000 1.477 253 N HN 0.174 nan 8.380 nan 0.000 0.541 254 R N 0.509 121.040 120.500 0.052 0.000 2.837 254 R HA 0.368 4.706 4.340 -0.003 0.000 0.271 254 R C -0.956 175.380 176.300 0.060 0.000 0.993 254 R CA -0.680 55.468 56.100 0.080 0.000 0.931 254 R CB 2.100 32.476 30.300 0.127 0.000 1.206 254 R HN 0.300 nan 8.270 nan 0.000 0.474 255 Q N 1.413 121.263 119.800 0.084 0.000 2.353 255 Q HA 0.474 4.812 4.340 -0.003 0.000 0.268 255 Q C -0.785 175.283 176.000 0.113 0.000 1.045 255 Q CA -0.686 55.158 55.803 0.068 0.000 0.811 255 Q CB 2.789 31.561 28.738 0.057 0.000 1.305 255 Q HN 0.416 nan 8.270 nan 0.000 0.447 256 I N 2.396 123.014 120.570 0.080 0.000 2.331 256 I HA 0.299 4.467 4.170 -0.003 0.000 0.292 256 I C -0.154 176.052 176.117 0.148 0.000 0.998 256 I CA -0.389 60.993 61.300 0.137 0.000 1.267 256 I CB 0.819 38.832 38.000 0.022 0.000 1.386 256 I HN 0.300 nan 8.210 nan 0.000 0.476 257 K N 4.948 125.467 120.400 0.199 0.000 2.207 257 K HA 0.776 5.094 4.320 -0.003 0.000 0.255 257 K C -0.708 175.984 176.600 0.154 0.000 0.941 257 K CA -0.709 55.654 56.287 0.126 0.000 0.825 257 K CB 2.295 34.843 32.500 0.080 0.000 1.119 257 K HN 0.677 nan 8.250 nan 0.000 0.430 258 A N 0.791 123.607 122.820 -0.006 0.000 2.324 258 A HA 0.271 4.589 4.320 -0.003 0.000 0.330 258 A C 0.737 178.122 177.584 -0.333 0.000 1.165 258 A CA -0.593 51.281 52.037 -0.272 0.000 0.813 258 A CB 0.936 19.561 19.000 -0.625 0.000 1.197 258 A HN 0.789 nan 8.150 nan 0.000 0.484 259 S N 0.798 116.211 115.700 -0.478 0.000 2.603 259 S HA 0.275 4.743 4.470 -0.003 0.000 0.220 259 S C 0.115 174.740 174.600 0.042 0.000 0.967 259 S CA 0.326 58.298 58.200 -0.381 0.000 0.920 259 S CB -0.764 61.815 63.200 -1.035 0.000 0.773 259 S HN 1.144 nan 8.310 nan 0.000 0.529 260 F N 0.233 120.155 119.950 -0.046 0.000 2.599 260 F HA 0.862 5.387 4.527 -0.004 0.000 0.311 260 F C -0.597 175.059 175.800 -0.240 0.000 1.076 260 F CA -1.627 56.277 58.000 -0.160 0.000 0.937 260 F CB 1.077 39.937 39.000 -0.234 0.000 1.282 260 F HN -0.182 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.170 120.400 -0.384 0.000 2.780 261 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 261 K CA 0.000 56.053 56.287 -0.390 0.000 0.838 261 K CB 0.000 32.199 32.500 -0.501 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543