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 1ca2_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 RQIKASF 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 0.000 175.298 175.328 -0.051 0.000 0.993 4 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 4 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 5 W N 1.477 122.846 121.300 0.116 0.000 2.148 5 W HA 0.469 5.145 4.660 0.028 0.000 0.347 5 W C -0.378 176.097 176.519 -0.074 0.000 1.288 5 W CA 0.508 57.851 57.345 -0.003 0.000 1.252 5 W CB -0.240 29.038 29.460 -0.304 0.000 1.156 5 W HN 0.722 nan 8.180 nan 0.000 0.580 6 G N 1.469 110.335 108.800 0.109 0.000 2.604 6 G HA2 0.367 4.322 3.960 -0.007 0.000 0.242 6 G HA3 0.367 4.322 3.960 -0.007 0.000 0.242 6 G C -1.834 172.986 174.900 -0.134 0.000 1.208 6 G CA -0.744 44.181 45.100 -0.292 0.000 0.912 6 G HN 0.476 nan 8.290 nan 0.000 0.502 7 Y N 0.829 121.068 120.300 -0.102 0.000 2.707 7 Y HA 0.476 5.014 4.550 -0.020 0.000 0.249 7 Y C 1.429 177.263 175.900 -0.110 0.000 1.166 7 Y CA -0.128 57.937 58.100 -0.058 0.000 1.184 7 Y CB 1.113 39.529 38.460 -0.073 0.000 1.240 7 Y HN 0.665 nan 8.280 nan 0.000 0.547 8 G N 0.110 108.908 108.800 -0.004 0.000 2.557 8 G HA2 0.124 4.079 3.960 -0.007 0.000 0.292 8 G HA3 0.124 4.079 3.960 -0.007 0.000 0.292 8 G C 0.732 175.605 174.900 -0.046 0.000 1.237 8 G CA -0.482 44.611 45.100 -0.011 0.000 0.978 8 G HN 0.186 nan 8.290 nan 0.000 0.498 9 K N -1.308 119.029 120.400 -0.106 0.000 2.211 9 K HA -0.079 4.236 4.320 -0.007 0.000 0.203 9 K C 1.759 178.175 176.600 -0.307 0.000 1.050 9 K CA 1.119 57.277 56.287 -0.214 0.000 0.945 9 K CB -0.054 32.237 32.500 -0.348 0.000 0.732 9 K HN 0.677 nan 8.250 nan 0.000 0.451 10 H N -1.115 117.901 119.070 -0.090 0.000 2.592 10 H HA 0.049 4.599 4.556 -0.010 0.000 0.265 10 H C 0.532 175.524 175.328 -0.560 0.000 0.955 10 H CA 0.742 56.617 56.048 -0.287 0.000 1.175 10 H CB 0.422 30.087 29.762 -0.161 0.000 1.433 10 H HN 0.311 nan 8.280 nan 0.000 0.537 11 N N -0.446 118.130 118.700 -0.207 0.000 2.167 11 N HA 0.087 4.822 4.740 -0.007 0.000 0.234 11 N C 0.645 176.262 175.510 0.178 0.000 1.312 11 N CA 0.173 53.178 53.050 -0.074 0.000 0.861 11 N CB -0.141 38.343 38.487 -0.004 0.000 1.217 11 N HN 0.133 nan 8.380 nan 0.000 0.504 12 G N 1.484 110.341 108.800 0.095 0.000 2.712 12 G HA2 0.226 4.182 3.960 -0.007 0.000 0.258 12 G HA3 0.226 4.182 3.960 -0.007 0.000 0.258 12 G C -1.439 173.171 174.900 -0.484 0.000 1.241 12 G CA -0.849 44.224 45.100 -0.044 0.000 0.923 12 G HN -0.030 nan 8.290 nan 0.000 0.548 13 P HA -0.144 nan 4.420 nan 0.000 0.217 13 P C 1.786 178.614 177.300 -0.787 0.000 1.148 13 P CA 1.563 63.650 63.100 -1.689 0.000 0.828 13 P CB 0.146 31.149 31.700 -1.162 0.000 0.783 14 E N -1.254 118.704 120.200 -0.403 0.000 2.409 14 E HA -0.210 4.135 4.350 -0.007 0.000 0.198 14 E C 1.216 177.727 176.600 -0.148 0.000 1.024 14 E CA 1.346 57.598 56.400 -0.246 0.000 0.861 14 E CB -1.081 28.461 29.700 -0.264 0.000 0.788 14 E HN 0.480 nan 8.360 nan 0.000 0.521 15 H N -1.579 117.485 119.070 -0.010 0.000 2.750 15 H HA 0.062 4.615 4.556 -0.006 0.000 0.263 15 H C 1.107 176.554 175.328 0.200 0.000 0.964 15 H CA 0.089 56.196 56.048 0.099 0.000 1.205 15 H CB 0.028 29.849 29.762 0.099 0.000 1.454 15 H HN 0.179 nan 8.280 nan 0.000 0.503 16 W N 2.021 123.435 121.300 0.190 0.000 2.331 16 W HA -0.168 4.489 4.660 -0.006 0.000 0.291 16 W C 2.427 179.044 176.519 0.165 0.000 1.214 16 W CA 1.452 58.903 57.345 0.178 0.000 1.228 16 W CB -1.296 28.214 29.460 0.084 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.751 118.503 119.070 0.308 0.000 2.457 17 H HA -0.067 4.485 4.556 -0.007 0.000 0.297 17 H C 1.909 177.306 175.328 0.115 0.000 1.092 17 H CA 1.932 58.089 56.048 0.182 0.000 1.309 17 H CB -0.663 29.157 29.762 0.097 0.000 1.382 17 H HN 0.033 nan 8.280 nan 0.000 0.535 18 K N 0.086 120.197 120.400 -0.483 0.000 2.057 18 K HA -0.127 4.189 4.320 -0.007 0.000 0.207 18 K C 1.323 177.803 176.600 -0.200 0.000 1.049 18 K CA 1.615 57.700 56.287 -0.337 0.000 0.931 18 K CB 0.069 32.375 32.500 -0.324 0.000 0.714 18 K HN 0.451 nan 8.250 nan 0.000 0.440 19 D N -0.910 119.357 120.400 -0.221 0.000 2.301 19 D HA 0.023 4.658 4.640 -0.007 0.000 0.206 19 D C -0.270 175.508 176.300 -0.870 0.000 0.979 19 D CA 0.741 54.419 54.000 -0.538 0.000 0.874 19 D CB 0.450 40.877 40.800 -0.620 0.000 0.968 19 D HN 0.037 nan 8.370 nan 0.000 0.510 20 F N 0.667 120.614 119.950 -0.005 0.000 2.809 20 F HA 0.260 4.781 4.527 -0.010 0.000 0.369 20 F C -1.762 174.067 175.800 0.047 0.000 1.225 20 F CA -1.832 56.161 58.000 -0.010 0.000 1.201 20 F CB 1.828 40.781 39.000 -0.079 0.000 1.527 20 F HN -0.247 nan 8.300 nan 0.000 0.565 21 P HA -0.194 nan 4.420 nan 0.000 0.221 21 P C 1.839 179.223 177.300 0.139 0.000 1.145 21 P CA 1.277 64.460 63.100 0.138 0.000 0.795 21 P CB 0.703 32.450 31.700 0.079 0.000 0.775 22 I N -0.591 120.063 120.570 0.140 0.000 2.850 22 I HA -0.189 3.976 4.170 -0.007 0.000 0.266 22 I C 2.046 178.233 176.117 0.116 0.000 1.257 22 I CA 0.634 61.998 61.300 0.108 0.000 1.465 22 I CB -0.234 37.819 38.000 0.088 0.000 1.091 22 I HN -0.119 nan 8.210 nan 0.000 0.467 23 A N 0.599 123.518 122.820 0.166 0.000 2.032 23 A HA -0.213 4.103 4.320 -0.007 0.000 0.221 23 A C 1.964 179.615 177.584 0.111 0.000 1.165 23 A CA 1.471 53.614 52.037 0.176 0.000 0.645 23 A CB -0.313 18.853 19.000 0.277 0.000 0.807 23 A HN 0.451 nan 8.150 nan 0.000 0.453 24 K N 0.069 120.525 120.400 0.092 0.000 2.493 24 K HA 0.202 4.518 4.320 -0.007 0.000 0.207 24 K C 0.864 177.488 176.600 0.040 0.000 1.033 24 K CA 0.241 56.552 56.287 0.040 0.000 1.161 24 K CB 0.349 32.857 32.500 0.013 0.000 0.873 24 K HN 0.378 nan 8.250 nan 0.000 0.491 25 G N 1.131 109.964 108.800 0.056 0.000 2.683 25 G HA2 -0.043 3.912 3.960 -0.007 0.000 0.260 25 G HA3 -0.043 3.912 3.960 -0.007 0.000 0.260 25 G C 0.603 175.531 174.900 0.047 0.000 1.238 25 G CA -0.327 44.803 45.100 0.051 0.000 0.934 25 G HN 0.066 nan 8.290 nan 0.000 0.534 26 E N -0.581 119.648 120.200 0.049 0.000 2.435 26 E HA -0.028 4.317 4.350 -0.007 0.000 0.195 26 E C 1.450 178.092 176.600 0.070 0.000 1.029 26 E CA 0.384 56.814 56.400 0.049 0.000 0.865 26 E CB 0.231 29.958 29.700 0.046 0.000 0.833 26 E HN 0.655 nan 8.360 nan 0.000 0.510 27 R N 0.326 120.878 120.500 0.087 0.000 2.711 27 R HA 0.253 4.589 4.340 -0.007 0.000 0.350 27 R C -0.090 176.305 176.300 0.157 0.000 1.146 27 R CA -0.405 55.774 56.100 0.131 0.000 1.190 27 R CB 0.315 30.695 30.300 0.133 0.000 1.312 27 R HN -0.231 nan 8.270 nan 0.000 0.635 28 Q N 0.854 120.728 119.800 0.124 0.000 2.306 28 Q HA 0.376 4.711 4.340 -0.007 0.000 0.241 28 Q C -0.427 175.655 176.000 0.136 0.000 0.948 28 Q CA -0.083 55.794 55.803 0.122 0.000 0.886 28 Q CB 1.998 30.786 28.738 0.083 0.000 1.227 28 Q HN 0.322 nan 8.270 nan 0.000 0.457 29 S N 1.888 117.665 115.700 0.128 0.000 2.599 29 S HA 0.653 5.118 4.470 -0.007 0.000 0.294 29 S C -2.366 172.196 174.600 -0.062 0.000 1.094 29 S CA -1.136 57.085 58.200 0.035 0.000 0.931 29 S CB 2.093 65.310 63.200 0.029 0.000 1.093 29 S HN 0.444 nan 8.310 nan 0.000 0.488 30 P HA 0.519 nan 4.420 nan 0.000 0.282 30 P C -0.963 176.150 177.300 -0.311 0.000 1.287 30 P CA -0.455 62.293 63.100 -0.587 0.000 0.792 30 P CB 0.611 31.811 31.700 -0.833 0.000 1.163 31 V N -4.136 115.595 119.914 -0.306 0.000 3.159 31 V HA 0.570 4.685 4.120 -0.007 0.000 0.308 31 V C -0.944 175.075 176.094 -0.125 0.000 1.190 31 V CA -1.094 61.080 62.300 -0.210 0.000 1.037 31 V CB 1.563 33.168 31.823 -0.363 0.000 1.060 31 V HN 0.432 nan 8.190 nan 0.000 0.437 32 D N 1.042 121.364 120.400 -0.131 0.000 2.264 32 D HA 0.444 5.079 4.640 -0.007 0.000 0.250 32 D C -0.322 175.874 176.300 -0.173 0.000 1.113 32 D CA -0.192 53.742 54.000 -0.109 0.000 0.871 32 D CB 0.991 41.734 40.800 -0.095 0.000 1.167 32 D HN 0.661 nan 8.370 nan 0.000 0.447 33 I N 3.386 123.828 120.570 -0.213 0.000 2.291 33 I HA 0.122 4.288 4.170 -0.007 0.000 0.292 33 I C 0.055 175.975 176.117 -0.328 0.000 1.064 33 I CA -0.565 60.508 61.300 -0.378 0.000 1.269 33 I CB 0.868 38.461 38.000 -0.678 0.000 1.418 33 I HN 0.355 nan 8.210 nan 0.000 0.485 34 D N 5.292 125.545 120.400 -0.245 0.000 2.339 34 D HA 0.035 4.670 4.640 -0.007 0.000 0.241 34 D C 1.380 177.576 176.300 -0.174 0.000 1.183 34 D CA -0.238 53.676 54.000 -0.143 0.000 0.859 34 D CB 1.348 42.106 40.800 -0.071 0.000 1.067 34 D HN 0.656 nan 8.370 nan 0.000 0.484 35 T N 1.193 115.625 114.554 -0.203 0.000 2.995 35 T HA -0.140 4.206 4.350 -0.007 0.000 0.269 35 T C 1.415 175.950 174.700 -0.275 0.000 1.091 35 T CA 0.951 62.919 62.100 -0.218 0.000 1.128 35 T CB -0.227 68.550 68.868 -0.152 0.000 0.891 35 T HN 0.475 nan 8.240 nan 0.000 0.492 36 H N 0.301 119.384 119.070 0.022 0.000 2.482 36 H HA 0.158 4.710 4.556 -0.007 0.000 0.286 36 H C 2.007 177.343 175.328 0.013 0.000 1.017 36 H CA 1.330 57.392 56.048 0.024 0.000 1.322 36 H CB -0.090 29.680 29.762 0.014 0.000 1.426 36 H HN 0.391 nan 8.280 nan 0.000 0.546 37 T N 0.651 115.252 114.554 0.078 0.000 3.067 37 T HA 0.226 4.572 4.350 -0.007 0.000 0.257 37 T C 1.020 175.730 174.700 0.016 0.000 1.105 37 T CA 0.171 62.294 62.100 0.039 0.000 1.104 37 T CB -0.112 68.768 68.868 0.020 0.000 0.925 37 T HN 0.317 nan 8.240 nan 0.000 0.498 38 A N 1.882 124.703 122.820 0.002 0.000 2.462 38 A HA 0.360 4.675 4.320 -0.007 0.000 0.243 38 A C 0.435 178.041 177.584 0.037 0.000 1.076 38 A CA 0.036 52.090 52.037 0.027 0.000 0.773 38 A CB 0.275 19.322 19.000 0.079 0.000 1.010 38 A HN 0.087 nan 8.150 nan 0.000 0.493 39 K N 1.715 122.136 120.400 0.035 0.000 2.213 39 K HA 0.189 4.504 4.320 -0.007 0.000 0.270 39 K C -1.164 175.436 176.600 -0.000 0.000 1.002 39 K CA -0.351 55.952 56.287 0.027 0.000 0.868 39 K CB 1.001 33.513 32.500 0.020 0.000 1.093 39 K HN 0.711 nan 8.250 nan 0.000 0.454 40 Y N 3.244 123.485 120.300 -0.099 0.000 2.544 40 Y HA -0.012 4.533 4.550 -0.007 0.000 0.330 40 Y C -0.235 175.610 175.900 -0.092 0.000 1.136 40 Y CA 0.128 58.140 58.100 -0.148 0.000 1.417 40 Y CB 0.505 38.877 38.460 -0.146 0.000 1.229 40 Y HN 0.448 nan 8.280 nan 0.000 0.532 41 D N 8.987 128.907 120.400 -0.801 0.000 2.440 41 D HA 0.280 4.916 4.640 -0.007 0.000 0.239 41 D C -2.200 173.613 176.300 -0.811 0.000 1.084 41 D CA -2.647 51.016 54.000 -0.561 0.000 0.843 41 D CB 1.923 42.566 40.800 -0.263 0.000 1.097 41 D HN 0.360 nan 8.370 nan 0.000 0.531 42 P HA -0.038 nan 4.420 nan 0.000 0.233 42 P C 0.908 178.121 177.300 -0.145 0.000 1.167 42 P CA 0.435 63.355 63.100 -0.300 0.000 0.770 42 P CB 0.159 31.935 31.700 0.127 0.000 0.837 43 S N -1.607 114.013 115.700 -0.134 0.000 2.562 43 S HA 0.058 4.524 4.470 -0.007 0.000 0.221 43 S C 0.806 175.369 174.600 -0.062 0.000 0.975 43 S CA -0.214 57.946 58.200 -0.067 0.000 0.918 43 S CB -0.853 62.320 63.200 -0.045 0.000 0.772 43 S HN -0.043 nan 8.310 nan 0.000 0.531 44 L N 2.910 124.070 121.223 -0.106 0.000 2.360 44 L HA 0.415 4.750 4.340 -0.007 0.000 0.276 44 L C 0.008 176.868 176.870 -0.017 0.000 1.121 44 L CA 0.102 54.912 54.840 -0.051 0.000 0.845 44 L CB 0.464 42.457 42.059 -0.110 0.000 1.143 44 L HN 0.116 nan 8.230 nan 0.000 0.452 45 K N 5.497 125.918 120.400 0.035 0.000 2.126 45 K HA 0.401 4.716 4.320 -0.007 0.000 0.257 45 K C -2.264 174.397 176.600 0.102 0.000 1.007 45 K CA -1.402 54.909 56.287 0.040 0.000 0.928 45 K CB 0.224 32.734 32.500 0.016 0.000 1.013 45 K HN 0.409 nan 8.250 nan 0.000 0.473 46 P HA 0.036 nan 4.420 nan 0.000 0.271 46 P C -0.657 176.662 177.300 0.031 0.000 1.218 46 P CA -0.189 62.966 63.100 0.091 0.000 0.780 46 P CB 0.469 32.191 31.700 0.036 0.000 0.901 47 L N 1.357 122.584 121.223 0.007 0.000 2.461 47 L HA 0.189 4.524 4.340 -0.007 0.000 0.272 47 L C 0.883 177.671 176.870 -0.137 0.000 1.197 47 L CA 0.407 55.155 54.840 -0.152 0.000 0.836 47 L CB 0.425 42.340 42.059 -0.240 0.000 1.105 47 L HN 0.379 nan 8.230 nan 0.000 0.477 48 S N 2.261 117.854 115.700 -0.178 0.000 2.667 48 S HA 0.448 4.914 4.470 -0.007 0.000 0.304 48 S C -0.674 173.780 174.600 -0.243 0.000 1.135 48 S CA -0.623 57.476 58.200 -0.168 0.000 1.125 48 S CB 0.598 63.722 63.200 -0.127 0.000 0.996 48 S HN 0.284 nan 8.310 nan 0.000 0.474 49 V N 4.932 124.674 119.914 -0.286 0.000 2.311 49 V HA 0.447 4.562 4.120 -0.007 0.000 0.275 49 V C -0.089 175.761 176.094 -0.407 0.000 1.022 49 V CA -0.571 61.442 62.300 -0.478 0.000 0.830 49 V CB 1.239 32.706 31.823 -0.594 0.000 1.012 49 V HN 0.822 nan 8.190 nan 0.000 0.452 50 S N 4.897 120.408 115.700 -0.315 0.000 2.516 50 S HA 0.470 4.936 4.470 -0.007 0.000 0.268 50 S C -0.022 174.609 174.600 0.051 0.000 1.251 50 S CA -0.435 57.692 58.200 -0.121 0.000 1.153 50 S CB 0.059 63.225 63.200 -0.056 0.000 1.009 50 S HN 0.746 nan 8.310 nan 0.000 0.479 51 Y N 1.174 121.455 120.300 -0.032 0.000 2.584 51 Y HA 0.056 4.603 4.550 -0.005 0.000 0.254 51 Y C 1.815 177.707 175.900 -0.012 0.000 1.177 51 Y CA -0.692 57.391 58.100 -0.028 0.000 1.216 51 Y CB 0.406 38.843 38.460 -0.039 0.000 1.172 51 Y HN 0.589 nan 8.280 nan 0.000 0.529 52 D N 0.392 120.869 120.400 0.128 0.000 2.218 52 D HA -0.228 4.408 4.640 -0.007 0.000 0.204 52 D C 1.288 177.630 176.300 0.069 0.000 0.976 52 D CA 1.100 55.145 54.000 0.074 0.000 0.853 52 D CB 0.049 40.871 40.800 0.038 0.000 0.939 52 D HN 0.332 nan 8.370 nan 0.000 0.481 53 Q N 0.189 120.036 119.800 0.079 0.000 2.220 53 Q HA 0.370 4.705 4.340 -0.007 0.000 0.205 53 Q C -0.161 175.893 176.000 0.089 0.000 0.865 53 Q CA -0.231 55.614 55.803 0.070 0.000 0.960 53 Q CB 0.723 29.494 28.738 0.055 0.000 1.097 53 Q HN 0.346 nan 8.270 nan 0.000 0.493 54 A N 0.118 123.002 122.820 0.106 0.000 2.540 54 A HA 0.222 4.538 4.320 -0.007 0.000 0.239 54 A C -0.121 177.597 177.584 0.224 0.000 1.061 54 A CA 0.434 52.559 52.037 0.145 0.000 0.758 54 A CB 0.279 19.325 19.000 0.076 0.000 0.991 54 A HN 0.229 nan 8.150 nan 0.000 0.502 55 T N 2.643 117.383 114.554 0.310 0.000 2.912 55 T HA 0.446 4.791 4.350 -0.007 0.000 0.326 55 T C 0.251 175.041 174.700 0.149 0.000 1.080 55 T CA -0.060 62.158 62.100 0.197 0.000 1.000 55 T CB 0.435 69.373 68.868 0.116 0.000 1.008 55 T HN 0.918 nan 8.240 nan 0.000 0.473 56 S N 3.099 118.762 115.700 -0.062 0.000 2.601 56 S HA 0.558 5.023 4.470 -0.007 0.000 0.271 56 S C 0.834 175.285 174.600 -0.249 0.000 1.305 56 S CA -0.844 57.015 58.200 -0.568 0.000 1.022 56 S CB 0.989 63.839 63.200 -0.583 0.000 0.940 56 S HN 0.569 nan 8.310 nan 0.000 0.525 57 L N 0.205 121.287 121.223 -0.235 0.000 2.586 57 L HA 0.399 4.734 4.340 -0.007 0.000 0.204 57 L C 0.702 177.541 176.870 -0.052 0.000 1.053 57 L CA -0.158 54.617 54.840 -0.107 0.000 0.856 57 L CB 0.017 42.031 42.059 -0.075 0.000 1.192 57 L HN 0.849 nan 8.230 nan 0.000 0.484 58 R N -0.541 119.923 120.500 -0.060 0.000 2.733 58 R HA 0.608 4.943 4.340 -0.007 0.000 0.272 58 R C -1.462 174.790 176.300 -0.080 0.000 1.029 58 R CA -0.637 55.460 56.100 -0.005 0.000 0.888 58 R CB 1.659 31.936 30.300 -0.039 0.000 1.251 58 R HN -0.033 nan 8.270 nan 0.000 0.464 59 I N 1.439 121.937 120.570 -0.119 0.000 2.545 59 I HA 0.642 4.807 4.170 -0.007 0.000 0.292 59 I C -1.731 174.289 176.117 -0.161 0.000 1.040 59 I CA -1.460 59.686 61.300 -0.258 0.000 1.068 59 I CB 1.941 39.578 38.000 -0.605 0.000 1.251 59 I HN 0.744 nan 8.210 nan 0.000 0.424 60 L N 7.454 128.609 121.223 -0.112 0.000 2.422 60 L HA 0.564 4.900 4.340 -0.007 0.000 0.264 60 L C -1.521 175.329 176.870 -0.034 0.000 0.984 60 L CA -0.390 54.404 54.840 -0.078 0.000 0.819 60 L CB 1.911 43.925 42.059 -0.076 0.000 1.330 60 L HN 0.598 nan 8.230 nan 0.000 0.410 61 N N 2.517 121.197 118.700 -0.035 0.000 2.437 61 N HA 0.180 4.915 4.740 -0.007 0.000 0.243 61 N C -0.303 175.174 175.510 -0.055 0.000 1.041 61 N CA -0.242 52.806 53.050 -0.003 0.000 0.940 61 N CB 0.642 39.127 38.487 -0.003 0.000 1.133 61 N HN 0.826 nan 8.380 nan 0.000 0.506 62 N N 3.089 121.711 118.700 -0.130 0.000 2.268 62 N HA 0.159 4.895 4.740 -0.007 0.000 0.204 62 N C 1.046 176.427 175.510 -0.214 0.000 1.124 62 N CA 0.336 53.262 53.050 -0.206 0.000 0.838 62 N CB 0.096 38.404 38.487 -0.298 0.000 0.994 62 N HN 0.643 nan 8.380 nan 0.000 0.489 63 G N 0.548 109.290 108.800 -0.096 0.000 2.213 63 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.236 63 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.236 63 G C 0.512 175.514 174.900 0.170 0.000 0.991 63 G CA 0.421 45.538 45.100 0.029 0.000 0.629 63 G HN 0.733 nan 8.290 nan 0.000 0.517 64 H N -1.094 118.078 119.070 0.171 0.000 3.540 64 H HA 0.723 5.289 4.556 0.018 0.000 0.259 64 H C 0.563 176.039 175.328 0.247 0.000 1.197 64 H CA 0.724 56.957 56.048 0.307 0.000 1.136 64 H CB 0.150 30.055 29.762 0.239 0.000 1.605 64 H HN 1.533 nan 8.280 nan 0.000 0.657 65 A N 1.221 124.055 122.820 0.023 0.000 2.428 65 A HA 0.458 4.773 4.320 -0.007 0.000 0.304 65 A C -2.129 175.506 177.584 0.085 0.000 1.085 65 A CA -0.623 51.447 52.037 0.054 0.000 0.605 65 A CB 0.278 19.251 19.000 -0.045 0.000 1.393 65 A HN 0.251 nan 8.150 nan 0.000 0.541 66 F N 0.478 120.481 119.950 0.088 0.000 2.507 66 F HA 0.717 5.227 4.527 -0.029 0.000 0.328 66 F C -0.639 175.134 175.800 -0.045 0.000 1.136 66 F CA -0.876 57.094 58.000 -0.049 0.000 0.930 66 F CB 0.893 39.817 39.000 -0.126 0.000 1.166 66 F HN 0.505 nan 8.300 nan 0.000 0.436 67 N N 2.473 121.165 118.700 -0.013 0.000 2.473 67 N HA 0.570 5.305 4.740 -0.007 0.000 0.291 67 N C -1.385 174.004 175.510 -0.202 0.000 1.083 67 N CA -1.013 51.975 53.050 -0.102 0.000 0.951 67 N CB 2.467 40.904 38.487 -0.083 0.000 1.164 67 N HN 0.433 nan 8.380 nan 0.000 0.480 68 V N 2.045 121.683 119.914 -0.460 0.000 2.370 68 V HA 0.198 4.313 4.120 -0.007 0.000 0.279 68 V C -0.092 175.756 176.094 -0.410 0.000 1.029 68 V CA -0.446 61.492 62.300 -0.604 0.000 0.870 68 V CB 1.027 32.214 31.823 -1.060 0.000 0.984 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 E N 3.829 123.844 120.200 -0.309 0.000 2.214 69 E HA 0.654 5.000 4.350 -0.007 0.000 0.274 69 E C -1.401 175.024 176.600 -0.291 0.000 0.977 69 E CA -0.375 55.932 56.400 -0.155 0.000 0.827 69 E CB 1.925 31.562 29.700 -0.105 0.000 1.130 69 E HN 0.497 nan 8.360 nan 0.000 0.394 70 F N 0.458 120.393 119.950 -0.025 0.000 2.579 70 F HA 0.189 4.712 4.527 -0.007 0.000 0.324 70 F C 0.147 175.965 175.800 0.031 0.000 1.058 70 F CA -1.099 56.908 58.000 0.012 0.000 0.944 70 F CB 1.298 40.300 39.000 0.003 0.000 1.245 70 F HN 0.286 nan 8.300 nan 0.000 0.477 71 D N 1.648 122.178 120.400 0.216 0.000 2.338 71 D HA 0.078 4.714 4.640 -0.007 0.000 0.255 71 D C -0.173 176.240 176.300 0.189 0.000 1.237 71 D CA -0.013 54.081 54.000 0.157 0.000 0.883 71 D CB 0.390 41.259 40.800 0.116 0.000 1.087 71 D HN 0.541 nan 8.370 nan 0.000 0.485 72 D N 1.129 121.657 120.400 0.214 0.000 2.670 72 D HA -0.037 4.599 4.640 -0.007 0.000 0.255 72 D C 0.725 177.188 176.300 0.272 0.000 1.286 72 D CA -0.267 53.884 54.000 0.251 0.000 0.830 72 D CB -0.314 40.747 40.800 0.435 0.000 1.065 72 D HN 0.183 nan 8.370 nan 0.000 0.486 73 S N -1.227 114.585 115.700 0.187 0.000 2.558 73 S HA 0.079 4.545 4.470 -0.007 0.000 0.217 73 S C 0.706 175.379 174.600 0.122 0.000 0.975 73 S CA -0.004 58.295 58.200 0.165 0.000 0.912 73 S CB 0.115 63.384 63.200 0.115 0.000 0.776 73 S HN 0.278 nan 8.310 nan 0.000 0.526 74 Q N -0.218 119.638 119.800 0.093 0.000 2.553 74 Q HA 0.353 4.689 4.340 -0.007 0.000 0.293 74 Q C -1.717 174.295 176.000 0.021 0.000 1.038 74 Q CA -0.847 54.987 55.803 0.052 0.000 0.777 74 Q CB 1.285 30.052 28.738 0.047 0.000 1.487 74 Q HN 0.009 nan 8.270 nan 0.000 0.426 75 D N 1.127 121.525 120.400 -0.003 0.000 3.032 75 D HA 0.076 4.712 4.640 -0.007 0.000 0.241 75 D C 0.346 176.649 176.300 0.005 0.000 1.196 75 D CA 0.424 54.408 54.000 -0.027 0.000 0.927 75 D CB 0.281 41.057 40.800 -0.040 0.000 1.129 75 D HN 0.283 nan 8.370 nan 0.000 0.458 76 K N 0.146 120.562 120.400 0.026 0.000 2.031 76 K HA 0.063 4.379 4.320 -0.007 0.000 0.205 76 K C 0.766 177.405 176.600 0.065 0.000 1.049 76 K CA 0.683 56.999 56.287 0.048 0.000 0.939 76 K CB 0.343 32.884 32.500 0.068 0.000 0.717 76 K HN 0.090 nan 8.250 nan 0.000 0.438 77 A N 1.468 124.324 122.820 0.061 0.000 2.340 77 A HA 0.488 4.804 4.320 -0.007 0.000 0.297 77 A C -0.614 177.077 177.584 0.177 0.000 1.195 77 A CA -0.711 51.407 52.037 0.135 0.000 0.769 77 A CB 0.845 19.811 19.000 -0.057 0.000 1.163 77 A HN 0.038 nan 8.150 nan 0.000 0.472 78 V N 0.771 120.806 119.914 0.201 0.000 3.102 78 V HA 0.823 4.938 4.120 -0.007 0.000 0.312 78 V C -0.965 175.138 176.094 0.016 0.000 1.135 78 V CA -0.994 61.380 62.300 0.122 0.000 1.022 78 V CB 1.987 33.817 31.823 0.011 0.000 1.056 78 V HN 0.848 nan 8.190 nan 0.000 0.436 79 L N 2.776 123.954 121.223 -0.075 0.000 2.362 79 L HA 0.771 5.107 4.340 -0.007 0.000 0.275 79 L C -0.670 176.089 176.870 -0.184 0.000 0.998 79 L CA -0.438 54.234 54.840 -0.280 0.000 0.820 79 L CB 1.824 43.499 42.059 -0.641 0.000 1.270 79 L HN 1.156 nan 8.230 nan 0.000 0.415 80 K N 2.871 123.155 120.400 -0.193 0.000 2.499 80 K HA 0.829 5.145 4.320 -0.007 0.000 0.277 80 K C -0.167 176.338 176.600 -0.158 0.000 1.025 80 K CA -0.186 56.026 56.287 -0.126 0.000 0.900 80 K CB 1.900 34.360 32.500 -0.067 0.000 1.494 80 K HN 0.717 nan 8.250 nan 0.000 0.442 81 G N -0.396 108.336 108.800 -0.113 0.000 2.642 81 G HA2 0.170 4.126 3.960 -0.007 0.000 0.231 81 G HA3 0.170 4.126 3.960 -0.007 0.000 0.231 81 G C 0.544 175.363 174.900 -0.135 0.000 1.338 81 G CA 0.385 45.425 45.100 -0.100 0.000 0.883 81 G HN 1.822 nan 8.290 nan 0.000 0.570 82 G N -0.994 107.758 108.800 -0.081 0.000 2.566 82 G HA2 0.007 3.963 3.960 -0.007 0.000 0.280 82 G HA3 0.007 3.963 3.960 -0.007 0.000 0.280 82 G C -0.490 174.400 174.900 -0.017 0.000 1.225 82 G CA 1.434 46.495 45.100 -0.066 0.000 0.966 82 G HN 1.596 nan 8.290 nan 0.000 0.560 83 P HA 0.258 nan 4.420 nan 0.000 0.255 83 P C 0.819 178.077 177.300 -0.070 0.000 1.248 83 P CA 0.139 63.226 63.100 -0.021 0.000 0.807 83 P CB 0.028 31.735 31.700 0.011 0.000 1.150 84 L N 0.141 121.283 121.223 -0.135 0.000 2.456 84 L HA 0.353 4.689 4.340 -0.007 0.000 0.257 84 L C 0.514 177.380 176.870 -0.006 0.000 1.162 84 L CA -0.097 54.668 54.840 -0.124 0.000 0.808 84 L CB 0.244 42.126 42.059 -0.295 0.000 1.136 84 L HN -0.208 nan 8.230 nan 0.000 0.466 85 D N 1.056 121.511 120.400 0.091 0.000 2.481 85 D HA 0.511 5.146 4.640 -0.007 0.000 0.246 85 D C 0.234 176.608 176.300 0.123 0.000 1.109 85 D CA 0.495 54.544 54.000 0.083 0.000 0.845 85 D CB 1.889 42.728 40.800 0.066 0.000 1.160 85 D HN 0.752 nan 8.370 nan 0.000 0.534 86 G N 2.129 110.963 108.800 0.057 0.000 2.698 86 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.225 86 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.225 86 G C -0.452 174.492 174.900 0.073 0.000 1.345 86 G CA -0.807 44.301 45.100 0.012 0.000 0.871 86 G HN 0.409 nan 8.290 nan 0.000 0.540 87 T N 0.874 115.404 114.554 -0.039 0.000 2.767 87 T HA 0.594 4.940 4.350 -0.007 0.000 0.284 87 T C -0.783 173.814 174.700 -0.172 0.000 0.973 87 T CA 0.101 62.176 62.100 -0.041 0.000 0.996 87 T CB 1.022 69.829 68.868 -0.102 0.000 0.927 87 T HN 0.475 nan 8.240 nan 0.000 0.456 88 Y N 2.259 122.455 120.300 -0.173 0.000 2.328 88 Y HA 0.438 4.983 4.550 -0.009 0.000 0.337 88 Y C 0.911 176.708 175.900 -0.172 0.000 0.966 88 Y CA -1.142 56.852 58.100 -0.177 0.000 1.136 88 Y CB 1.224 39.606 38.460 -0.129 0.000 1.170 88 Y HN 0.331 nan 8.280 nan 0.000 0.470 89 R N 2.905 123.219 120.500 -0.310 0.000 2.312 89 R HA 0.335 4.671 4.340 -0.007 0.000 0.311 89 R C -0.978 175.234 176.300 -0.146 0.000 1.004 89 R CA -1.150 54.774 56.100 -0.294 0.000 0.902 89 R CB 1.324 31.278 30.300 -0.577 0.000 1.073 89 R HN 0.519 nan 8.270 nan 0.000 0.457 90 L N 4.063 125.264 121.223 -0.038 0.000 2.477 90 L HA 0.043 4.378 4.340 -0.007 0.000 0.272 90 L C 0.617 177.423 176.870 -0.106 0.000 1.157 90 L CA 0.822 55.486 54.840 -0.292 0.000 0.889 90 L CB 0.316 42.071 42.059 -0.507 0.000 1.158 90 L HN 0.794 nan 8.230 nan 0.000 0.473 91 I N 2.740 123.318 120.570 0.013 0.000 3.039 91 I HA 0.135 4.301 4.170 -0.007 0.000 0.270 91 I C -0.087 176.129 176.117 0.165 0.000 1.150 91 I CA 0.161 61.565 61.300 0.173 0.000 1.448 91 I CB 0.280 38.435 38.000 0.259 0.000 1.197 91 I HN 0.908 nan 8.210 nan 0.000 0.450 92 Q N 0.114 119.978 119.800 0.106 0.000 2.633 92 Q HA 0.391 4.726 4.340 -0.007 0.000 0.289 92 Q C -1.244 174.843 176.000 0.145 0.000 0.940 92 Q CA -0.807 55.085 55.803 0.147 0.000 0.785 92 Q CB 1.371 30.135 28.738 0.043 0.000 1.467 92 Q HN 0.147 nan 8.270 nan 0.000 0.401 93 F N -1.094 118.937 119.950 0.135 0.000 2.588 93 F HA 0.922 5.449 4.527 -0.001 0.000 0.314 93 F C -0.968 174.776 175.800 -0.094 0.000 1.069 93 F CA -0.599 57.367 58.000 -0.057 0.000 0.931 93 F CB 1.944 40.883 39.000 -0.101 0.000 1.260 93 F HN 0.863 nan 8.300 nan 0.000 0.465 94 H N -0.233 118.871 119.070 0.056 0.000 2.960 94 H HA 0.638 5.193 4.556 -0.002 0.000 0.323 94 H C -2.251 172.883 175.328 -0.324 0.000 1.326 94 H CA -1.089 54.846 56.048 -0.189 0.000 1.124 94 H CB 1.767 31.440 29.762 -0.149 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.536 95 F N -0.296 119.579 119.950 -0.126 0.000 2.654 95 F HA 0.507 5.025 4.527 -0.015 0.000 0.334 95 F C 0.162 175.929 175.800 -0.055 0.000 1.078 95 F CA -0.685 57.338 58.000 0.039 0.000 0.986 95 F CB 1.767 40.943 39.000 0.294 0.000 1.362 95 F HN 0.431 nan 8.300 nan 0.000 0.498 96 H N -0.182 119.219 119.070 0.552 0.000 2.667 96 H HA 0.338 4.893 4.556 -0.003 0.000 0.353 96 H C -1.589 174.051 175.328 0.519 0.000 1.072 96 H CA -0.920 55.319 56.048 0.319 0.000 1.214 96 H CB 2.101 32.026 29.762 0.271 0.000 1.600 96 H HN 0.804 nan 8.280 nan 0.000 0.527 97 W N 1.772 123.333 121.300 0.434 0.000 3.047 97 W HA 0.707 5.351 4.660 -0.027 0.000 0.341 97 W C -0.824 175.927 176.519 0.387 0.000 1.225 97 W CA -1.311 56.249 57.345 0.358 0.000 1.150 97 W CB 0.594 30.274 29.460 0.367 0.000 1.470 97 W HN 0.687 nan 8.180 nan 0.000 0.578 98 G N -0.244 108.852 108.800 0.494 0.000 2.667 98 G HA2 0.426 4.381 3.960 -0.007 0.000 0.310 98 G HA3 0.426 4.381 3.960 -0.007 0.000 0.310 98 G C 0.221 175.358 174.900 0.396 0.000 1.259 98 G CA -0.418 44.935 45.100 0.422 0.000 1.019 98 G HN 0.938 nan 8.290 nan 0.000 0.496 99 S N -1.418 114.467 115.700 0.309 0.000 2.478 99 S HA 0.241 4.706 4.470 -0.007 0.000 0.222 99 S C 0.596 175.304 174.600 0.179 0.000 1.008 99 S CA 0.265 58.605 58.200 0.233 0.000 0.928 99 S CB -0.090 63.224 63.200 0.190 0.000 0.781 99 S HN 0.190 nan 8.310 nan 0.000 0.518 100 L N 1.629 122.953 121.223 0.168 0.000 2.350 100 L HA 0.520 4.855 4.340 -0.007 0.000 0.260 100 L C 0.057 176.983 176.870 0.094 0.000 1.015 100 L CA -0.404 54.503 54.840 0.111 0.000 0.821 100 L CB 1.441 43.556 42.059 0.092 0.000 1.370 100 L HN -0.044 nan 8.230 nan 0.000 0.416 101 D N 1.210 121.644 120.400 0.055 0.000 2.310 101 D HA -0.054 4.582 4.640 -0.007 0.000 0.212 101 D C 1.680 177.985 176.300 0.008 0.000 0.965 101 D CA 1.060 55.081 54.000 0.035 0.000 0.879 101 D CB 0.280 41.089 40.800 0.014 0.000 0.921 101 D HN 0.834 nan 8.370 nan 0.000 0.510 102 G N -0.111 108.690 108.800 0.001 0.000 2.920 102 G HA2 -0.031 3.924 3.960 -0.007 0.000 0.208 102 G HA3 -0.031 3.924 3.960 -0.007 0.000 0.208 102 G C 0.511 175.365 174.900 -0.077 0.000 1.159 102 G CA 0.067 45.144 45.100 -0.040 0.000 0.784 102 G HN 0.382 nan 8.290 nan 0.000 0.535 103 Q N -3.618 116.147 119.800 -0.059 0.000 2.630 103 Q HA 0.587 4.922 4.340 -0.007 0.000 0.295 103 Q C 0.070 175.961 176.000 -0.183 0.000 0.944 103 Q CA -0.477 55.206 55.803 -0.201 0.000 0.766 103 Q CB 1.373 30.031 28.738 -0.133 0.000 1.471 103 Q HN 0.388 nan 8.270 nan 0.000 0.416 104 G N 0.498 108.960 108.800 -0.564 0.000 3.345 104 G HA2 -0.156 3.799 3.960 -0.007 0.000 0.199 104 G HA3 -0.156 3.799 3.960 -0.007 0.000 0.199 104 G C 0.109 174.894 174.900 -0.192 0.000 1.057 104 G CA 0.103 45.042 45.100 -0.268 0.000 0.865 104 G HN 1.164 nan 8.290 nan 0.000 0.449 105 S N 0.407 116.034 115.700 -0.121 0.000 2.600 105 S HA 0.590 5.055 4.470 -0.007 0.000 0.265 105 S C 0.835 175.435 174.600 -0.001 0.000 1.325 105 S CA 0.686 58.973 58.200 0.145 0.000 1.002 105 S CB 2.013 65.455 63.200 0.402 0.000 0.921 105 S HN 0.357 nan 8.310 nan 0.000 0.554 106 E N 0.397 120.691 120.200 0.157 0.000 2.110 106 E HA 0.053 4.398 4.350 -0.007 0.000 0.193 106 E C -0.130 176.455 176.600 -0.025 0.000 0.950 106 E CA 0.399 56.833 56.400 0.055 0.000 0.840 106 E CB -0.147 29.546 29.700 -0.013 0.000 0.809 106 E HN 0.773 nan 8.360 nan 0.000 0.465 107 H N 0.654 119.835 119.070 0.184 0.000 2.629 107 H HA 0.159 4.710 4.556 -0.008 0.000 0.357 107 H C 0.053 175.554 175.328 0.289 0.000 1.121 107 H CA 0.364 56.531 56.048 0.198 0.000 1.406 107 H CB 1.015 30.914 29.762 0.227 0.000 1.456 107 H HN 0.012 nan 8.280 nan 0.000 0.579 108 T N -0.856 113.836 114.554 0.230 0.000 2.907 108 T HA 0.612 4.957 4.350 -0.007 0.000 0.292 108 T C -0.860 173.826 174.700 -0.023 0.000 1.043 108 T CA -1.012 61.108 62.100 0.035 0.000 1.003 108 T CB 1.222 70.056 68.868 -0.055 0.000 1.084 108 T HN 0.279 nan 8.240 nan 0.000 0.483 109 V N 2.419 122.267 119.914 -0.110 0.000 2.378 109 V HA 0.364 4.480 4.120 -0.007 0.000 0.288 109 V C -0.350 175.671 176.094 -0.121 0.000 1.016 109 V CA -0.639 61.573 62.300 -0.146 0.000 0.840 109 V CB 0.860 32.635 31.823 -0.079 0.000 0.994 109 V HN 1.116 nan 8.190 nan 0.000 0.431 110 D N 4.465 124.789 120.400 -0.126 0.000 2.701 110 D HA -0.181 4.454 4.640 -0.007 0.000 0.235 110 D C 0.934 177.191 176.300 -0.072 0.000 1.155 110 D CA 0.966 54.924 54.000 -0.069 0.000 0.649 110 D CB -0.454 40.331 40.800 -0.024 0.000 1.050 110 D HN 0.863 nan 8.370 nan 0.000 0.425 111 K N -2.698 117.649 120.400 -0.088 0.000 3.341 111 K HA -0.268 4.048 4.320 -0.007 0.000 0.305 111 K C 0.460 176.986 176.600 -0.124 0.000 1.270 111 K CA 1.096 57.329 56.287 -0.089 0.000 0.897 111 K CB -1.435 31.026 32.500 -0.066 0.000 1.264 111 K HN 0.562 nan 8.250 nan 0.000 0.468 112 K N 2.001 122.302 120.400 -0.165 0.000 2.201 112 K HA 0.223 4.538 4.320 -0.007 0.000 0.278 112 K C -0.447 175.954 176.600 -0.332 0.000 1.027 112 K CA -0.331 55.798 56.287 -0.263 0.000 0.909 112 K CB 0.746 33.048 32.500 -0.329 0.000 1.062 112 K HN -0.035 nan 8.250 nan 0.000 0.465 113 K N 3.172 123.369 120.400 -0.338 0.000 2.159 113 K HA 0.217 4.532 4.320 -0.007 0.000 0.266 113 K C -0.954 175.412 176.600 -0.389 0.000 0.975 113 K CA -0.632 55.474 56.287 -0.302 0.000 0.865 113 K CB 0.957 33.283 32.500 -0.289 0.000 1.087 113 K HN 0.394 nan 8.250 nan 0.000 0.446 114 Y N -0.101 120.083 120.300 -0.193 0.000 2.458 114 Y HA 0.207 4.752 4.550 -0.008 0.000 0.322 114 Y C 1.365 177.250 175.900 -0.025 0.000 1.259 114 Y CA -0.238 57.806 58.100 -0.092 0.000 1.302 114 Y CB 1.123 39.562 38.460 -0.035 0.000 1.314 114 Y HN 0.735 nan 8.280 nan 0.000 0.509 115 A N 0.861 123.798 122.820 0.195 0.000 1.969 115 A HA 0.345 4.661 4.320 -0.007 0.000 0.218 115 A C 0.800 178.517 177.584 0.223 0.000 1.169 115 A CA 1.638 53.762 52.037 0.144 0.000 0.635 115 A CB -0.539 18.521 19.000 0.101 0.000 0.810 115 A HN 0.737 nan 8.150 nan 0.000 0.445 116 A N -1.674 121.329 122.820 0.306 0.000 2.599 116 A HA 0.671 4.986 4.320 -0.007 0.000 0.290 116 A C -1.021 176.828 177.584 0.443 0.000 1.101 116 A CA -0.281 52.005 52.037 0.413 0.000 0.674 116 A CB 0.806 20.078 19.000 0.454 0.000 1.277 116 A HN 0.208 nan 8.150 nan 0.000 0.419 117 E N 0.134 120.614 120.200 0.467 0.000 2.278 117 E HA 0.500 4.845 4.350 -0.007 0.000 0.272 117 E C -1.976 174.749 176.600 0.209 0.000 0.890 117 E CA -0.633 55.966 56.400 0.331 0.000 0.770 117 E CB 1.677 31.550 29.700 0.287 0.000 1.212 117 E HN 0.703 nan 8.360 nan 0.000 0.415 118 L N 4.803 126.075 121.223 0.081 0.000 2.289 118 L HA 0.420 4.756 4.340 -0.007 0.000 0.285 118 L C -1.473 175.321 176.870 -0.125 0.000 1.049 118 L CA -0.052 54.651 54.840 -0.228 0.000 0.804 118 L CB 0.854 42.767 42.059 -0.244 0.000 1.195 118 L HN 0.630 nan 8.230 nan 0.000 0.428 119 H N 5.426 124.352 119.070 -0.240 0.000 2.646 119 H HA 0.474 5.025 4.556 -0.009 0.000 0.328 119 H C -1.034 174.178 175.328 -0.194 0.000 0.998 119 H CA -0.857 55.105 56.048 -0.143 0.000 1.225 119 H CB 1.383 31.093 29.762 -0.086 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.526 125.790 121.223 0.067 0.000 2.255 120 L HA 0.266 4.601 4.340 -0.007 0.000 0.289 120 L C -0.420 176.444 176.870 -0.010 0.000 1.046 120 L CA -0.682 54.180 54.840 0.036 0.000 0.816 120 L CB 0.964 43.087 42.059 0.106 0.000 1.197 120 L HN 0.364 nan 8.230 nan 0.000 0.427 121 V N 2.805 122.680 119.914 -0.065 0.000 2.432 121 V HA 0.358 4.473 4.120 -0.007 0.000 0.275 121 V C -0.432 175.607 176.094 -0.092 0.000 1.043 121 V CA -0.592 61.725 62.300 0.029 0.000 0.925 121 V CB 0.823 32.758 31.823 0.186 0.000 0.985 121 V HN 0.632 nan 8.190 nan 0.000 0.466 122 H N 3.295 122.473 119.070 0.180 0.000 2.768 122 H HA 0.638 5.191 4.556 -0.005 0.000 0.371 122 H C -0.803 174.758 175.328 0.388 0.000 1.151 122 H CA -0.704 55.470 56.048 0.211 0.000 1.165 122 H CB 1.623 31.464 29.762 0.132 0.000 1.722 122 H HN 0.803 nan 8.280 nan 0.000 0.543 123 W N 1.483 123.011 121.300 0.380 0.000 2.736 123 W HA 0.423 5.078 4.660 -0.008 0.000 0.335 123 W C -0.805 175.698 176.519 -0.028 0.000 1.059 123 W CA -0.907 56.572 57.345 0.224 0.000 1.226 123 W CB 1.059 30.663 29.460 0.241 0.000 1.416 123 W HN 0.466 nan 8.180 nan 0.000 0.505 124 N N 3.489 122.113 118.700 -0.125 0.000 2.429 124 N HA -0.022 4.713 4.740 -0.007 0.000 0.271 124 N C 0.631 176.062 175.510 -0.131 0.000 1.272 124 N CA 0.685 53.364 53.050 -0.619 0.000 0.921 124 N CB 0.811 39.001 38.487 -0.496 0.000 1.128 124 N HN 0.542 nan 8.380 nan 0.000 0.481 128 Y N 1.565 121.915 120.300 0.083 0.000 2.466 128 Y HA 0.262 4.808 4.550 -0.007 0.000 0.272 128 Y C 1.884 177.832 175.900 0.080 0.000 1.169 128 Y CA 0.495 58.633 58.100 0.063 0.000 1.285 128 Y CB 1.095 39.566 38.460 0.019 0.000 1.078 128 Y HN 0.425 nan 8.280 nan 0.000 0.523 129 G N 0.963 109.947 108.800 0.306 0.000 2.507 129 G HA2 -0.381 3.575 3.960 -0.007 0.000 0.240 129 G HA3 -0.381 3.575 3.960 -0.007 0.000 0.240 129 G C -0.120 174.820 174.900 0.067 0.000 1.119 129 G CA 0.921 46.163 45.100 0.238 0.000 0.664 129 G HN 0.544 nan 8.290 nan 0.000 0.516 130 D N -2.262 117.980 120.400 -0.264 0.000 2.599 130 D HA 0.557 5.193 4.640 -0.007 0.000 0.252 130 D C 0.519 176.265 176.300 -0.924 0.000 1.232 130 D CA -0.355 53.215 54.000 -0.717 0.000 0.819 130 D CB 0.078 40.692 40.800 -0.310 0.000 1.401 130 D HN 0.219 nan 8.370 nan 0.000 0.429 131 F N 1.134 120.318 119.950 -1.278 0.000 2.102 131 F HA 0.070 4.595 4.527 -0.003 0.000 0.298 131 F C 2.181 177.744 175.800 -0.395 0.000 1.105 131 F CA 2.335 59.794 58.000 -0.902 0.000 1.239 131 F CB -0.394 38.165 39.000 -0.736 0.000 0.991 131 F HN 0.530 nan 8.300 nan 0.000 0.474 132 G N 0.416 109.096 108.800 -0.200 0.000 2.450 132 G HA2 -0.230 3.725 3.960 -0.007 0.000 0.220 132 G HA3 -0.230 3.725 3.960 -0.007 0.000 0.220 132 G C 1.720 176.478 174.900 -0.236 0.000 1.130 132 G CA 0.750 45.749 45.100 -0.168 0.000 0.760 132 G HN 0.232 nan 8.290 nan 0.000 0.557 133 K N 0.634 120.893 120.400 -0.235 0.000 2.137 133 K HA 0.220 4.535 4.320 -0.007 0.000 0.202 133 K C 2.887 179.301 176.600 -0.309 0.000 1.052 133 K CA 0.890 57.060 56.287 -0.194 0.000 0.961 133 K CB -0.561 31.890 32.500 -0.082 0.000 0.741 133 K HN 0.231 nan 8.250 nan 0.000 0.452 134 A N 1.888 124.522 122.820 -0.309 0.000 1.908 134 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 134 A C 2.323 179.654 177.584 -0.420 0.000 1.181 134 A CA 2.080 53.921 52.037 -0.327 0.000 0.627 134 A CB -0.943 18.023 19.000 -0.057 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.445 135 V N -2.331 117.280 119.914 -0.505 0.000 2.867 135 V HA -0.218 3.897 4.120 -0.007 0.000 0.260 135 V C 1.569 177.496 176.094 -0.278 0.000 1.099 135 V CA 2.059 64.115 62.300 -0.408 0.000 1.122 135 V CB -1.127 30.424 31.823 -0.452 0.000 0.708 135 V HN 0.667 nan 8.190 nan 0.000 0.490 136 Q N 0.067 119.693 119.800 -0.290 0.000 2.320 136 Q HA 0.226 4.561 4.340 -0.007 0.000 0.201 136 Q C 0.019 175.866 176.000 -0.254 0.000 0.910 136 Q CA 0.051 55.719 55.803 -0.225 0.000 0.946 136 Q CB 0.244 28.868 28.738 -0.190 0.000 1.062 136 Q HN 0.650 nan 8.270 nan 0.000 0.503 137 Q N 0.303 119.896 119.800 -0.344 0.000 2.348 137 Q HA 0.218 4.554 4.340 -0.007 0.000 0.271 137 Q C -1.903 173.996 176.000 -0.169 0.000 1.067 137 Q CA -2.212 53.387 55.803 -0.340 0.000 0.839 137 Q CB 1.386 29.652 28.738 -0.786 0.000 1.354 137 Q HN -0.108 nan 8.270 nan 0.000 0.447 138 P HA -0.136 nan 4.420 nan 0.000 0.218 138 P C 0.130 177.448 177.300 0.030 0.000 1.149 138 P CA 1.392 64.486 63.100 -0.010 0.000 0.817 138 P CB 0.336 32.044 31.700 0.015 0.000 0.785 139 D N -1.440 119.009 120.400 0.082 0.000 2.643 139 D HA 0.158 4.794 4.640 -0.007 0.000 0.244 139 D C 1.623 178.086 176.300 0.272 0.000 1.257 139 D CA -0.469 53.638 54.000 0.179 0.000 0.831 139 D CB -0.944 39.990 40.800 0.222 0.000 1.043 139 D HN 0.034 nan 8.370 nan 0.000 0.488 140 G N 0.323 109.183 108.800 0.101 0.000 2.402 140 G HA2 0.051 4.007 3.960 -0.007 0.000 0.216 140 G HA3 0.051 4.007 3.960 -0.007 0.000 0.216 140 G C 0.659 175.687 174.900 0.213 0.000 1.162 140 G CA 0.385 45.527 45.100 0.070 0.000 0.777 140 G HN 0.297 nan 8.290 nan 0.000 0.539 141 L N -0.498 120.839 121.223 0.190 0.000 2.301 141 L HA 0.747 5.082 4.340 -0.007 0.000 0.264 141 L C -0.571 176.376 176.870 0.129 0.000 1.016 141 L CA -1.163 53.824 54.840 0.245 0.000 0.821 141 L CB 2.391 44.488 42.059 0.064 0.000 1.346 141 L HN 0.080 nan 8.230 nan 0.000 0.429 142 A N 1.492 124.355 122.820 0.073 0.000 2.359 142 A HA 0.751 5.066 4.320 -0.007 0.000 0.303 142 A C -1.131 176.324 177.584 -0.216 0.000 1.066 142 A CA -0.444 51.416 52.037 -0.296 0.000 0.730 142 A CB 1.588 20.162 19.000 -0.709 0.000 1.211 142 A HN 0.333 nan 8.150 nan 0.000 0.439 143 V N 3.714 123.337 119.914 -0.485 0.000 2.409 143 V HA 0.352 4.468 4.120 -0.007 0.000 0.291 143 V C -0.138 175.783 176.094 -0.289 0.000 1.020 143 V CA -0.421 61.589 62.300 -0.483 0.000 0.848 143 V CB 1.535 32.693 31.823 -1.108 0.000 0.990 143 V HN 0.818 nan 8.190 nan 0.000 0.430 144 L N 4.439 125.639 121.223 -0.039 0.000 2.278 144 L HA 0.600 4.935 4.340 -0.007 0.000 0.287 144 L C 0.815 177.763 176.870 0.131 0.000 1.072 144 L CA 0.036 54.888 54.840 0.020 0.000 0.819 144 L CB 1.053 43.151 42.059 0.066 0.000 1.176 144 L HN 0.825 nan 8.230 nan 0.000 0.435 145 G N 5.829 114.732 108.800 0.173 0.000 2.368 145 G HA2 0.655 4.611 3.960 -0.007 0.000 0.320 145 G HA3 0.655 4.611 3.960 -0.007 0.000 0.320 145 G C -0.716 174.152 174.900 -0.053 0.000 1.158 145 G CA -0.395 44.839 45.100 0.223 0.000 0.912 145 G HN 0.495 nan 8.290 nan 0.000 0.456 146 I N 1.730 122.257 120.570 -0.072 0.000 2.466 146 I HA 0.339 4.505 4.170 -0.007 0.000 0.289 146 I C -0.869 175.194 176.117 -0.090 0.000 1.026 146 I CA -0.696 60.539 61.300 -0.107 0.000 1.078 146 I CB 2.126 40.122 38.000 -0.006 0.000 1.249 146 I HN 0.225 nan 8.210 nan 0.000 0.429 147 F N 5.758 125.696 119.950 -0.020 0.000 2.375 147 F HA 0.445 4.967 4.527 -0.008 0.000 0.333 147 F C -0.062 175.705 175.800 -0.056 0.000 1.104 147 F CA -0.514 57.397 58.000 -0.147 0.000 1.149 147 F CB 0.871 39.452 39.000 -0.697 0.000 1.190 147 F HN 0.144 nan 8.300 nan 0.000 0.533 148 L N 3.203 124.591 121.223 0.275 0.000 2.341 148 L HA 0.464 4.800 4.340 -0.007 0.000 0.278 148 L C -0.364 176.658 176.870 0.254 0.000 1.005 148 L CA -0.827 54.149 54.840 0.226 0.000 0.818 148 L CB 1.736 43.926 42.059 0.219 0.000 1.259 148 L HN 0.602 nan 8.230 nan 0.000 0.418 149 K N 1.877 122.402 120.400 0.208 0.000 2.267 149 K HA 0.803 5.118 4.320 -0.007 0.000 0.246 149 K C -1.240 175.420 176.600 0.100 0.000 0.954 149 K CA -0.899 55.514 56.287 0.210 0.000 0.824 149 K CB 1.978 34.628 32.500 0.251 0.000 1.167 149 K HN 0.170 nan 8.250 nan 0.000 0.431 150 V N 2.044 121.994 119.914 0.060 0.000 2.461 150 V HA 0.486 4.602 4.120 -0.007 0.000 0.275 150 V C 0.580 176.685 176.094 0.019 0.000 1.047 150 V CA 0.622 62.932 62.300 0.017 0.000 0.955 150 V CB 0.295 32.116 31.823 -0.003 0.000 0.988 150 V HN 1.095 nan 8.190 nan 0.000 0.471 151 G N 3.557 112.365 108.800 0.012 0.000 3.078 151 G HA2 0.283 4.239 3.960 -0.007 0.000 0.131 151 G HA3 0.283 4.239 3.960 -0.007 0.000 0.131 151 G C -0.305 174.598 174.900 0.006 0.000 1.219 151 G CA -0.088 45.020 45.100 0.014 0.000 1.319 151 G HN 0.571 nan 8.290 nan 0.000 0.653 152 S N 0.589 116.296 115.700 0.013 0.000 2.603 152 S HA 0.616 5.081 4.470 -0.007 0.000 0.268 152 S C 0.664 175.270 174.600 0.009 0.000 1.317 152 S CA 0.180 58.386 58.200 0.010 0.000 1.012 152 S CB 1.324 64.532 63.200 0.015 0.000 0.926 152 S HN 1.228 nan 8.310 nan 0.000 0.539 153 A N 1.213 124.038 122.820 0.007 0.000 2.425 153 A HA 0.413 4.729 4.320 -0.007 0.000 0.242 153 A C 0.170 177.769 177.584 0.026 0.000 1.077 153 A CA -0.093 51.949 52.037 0.008 0.000 0.781 153 A CB -0.038 18.967 19.000 0.008 0.000 1.020 153 A HN 0.596 nan 8.150 nan 0.000 0.494 154 K N 2.619 123.041 120.400 0.037 0.000 2.389 154 K HA 0.475 4.790 4.320 -0.007 0.000 0.261 154 K C -2.351 174.299 176.600 0.083 0.000 1.014 154 K CA -2.070 54.256 56.287 0.065 0.000 0.920 154 K CB 1.274 33.827 32.500 0.089 0.000 1.149 154 K HN 0.281 nan 8.250 nan 0.000 0.444 155 P HA -0.131 nan 4.420 nan 0.000 0.215 155 P C 0.966 178.338 177.300 0.120 0.000 1.157 155 P CA 1.319 64.467 63.100 0.079 0.000 0.874 155 P CB 0.210 31.943 31.700 0.056 0.000 0.790 156 G N -0.684 108.194 108.800 0.130 0.000 2.498 156 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.219 156 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.219 156 G C 1.349 176.466 174.900 0.360 0.000 1.119 156 G CA 0.311 45.520 45.100 0.181 0.000 0.766 156 G HN 0.224 nan 8.290 nan 0.000 0.552 157 L N -0.238 121.165 121.223 0.301 0.000 2.375 157 L HA 0.262 4.597 4.340 -0.007 0.000 0.215 157 L C 2.573 179.605 176.870 0.271 0.000 1.108 157 L CA 1.165 56.207 54.840 0.338 0.000 0.830 157 L CB -0.143 42.060 42.059 0.239 0.000 0.959 157 L HN 0.213 nan 8.230 nan 0.000 0.457 158 Q N 0.175 120.099 119.800 0.207 0.000 2.152 158 Q HA -0.253 4.082 4.340 -0.007 0.000 0.206 158 Q C 2.107 178.208 176.000 0.169 0.000 0.985 158 Q CA 1.933 57.824 55.803 0.146 0.000 0.863 158 Q CB -0.068 28.732 28.738 0.104 0.000 0.904 158 Q HN 0.448 nan 8.270 nan 0.000 0.422 159 K N -1.170 119.391 120.400 0.267 0.000 2.097 159 K HA -0.105 4.210 4.320 -0.007 0.000 0.206 159 K C 1.934 178.707 176.600 0.289 0.000 1.049 159 K CA 1.392 57.861 56.287 0.302 0.000 0.933 159 K CB -0.055 32.703 32.500 0.430 0.000 0.717 159 K HN 0.069 nan 8.250 nan 0.000 0.442 160 V N 0.666 120.710 119.914 0.217 0.000 2.307 160 V HA -0.221 3.894 4.120 -0.007 0.000 0.245 160 V C 2.215 178.211 176.094 -0.163 0.000 1.045 160 V CA 1.439 63.690 62.300 -0.081 0.000 1.024 160 V CB -0.327 31.476 31.823 -0.033 0.000 0.651 160 V HN 0.075 nan 8.190 nan 0.000 0.449 161 V N 0.444 120.343 119.914 -0.025 0.000 2.282 161 V HA -0.320 3.796 4.120 -0.007 0.000 0.249 161 V C 2.311 178.350 176.094 -0.091 0.000 1.057 161 V CA 2.403 64.672 62.300 -0.052 0.000 1.032 161 V CB -0.782 31.053 31.823 0.020 0.000 0.645 161 V HN 0.559 nan 8.190 nan 0.000 0.447 162 D N -0.557 119.824 120.400 -0.032 0.000 2.178 162 D HA -0.129 4.507 4.640 -0.007 0.000 0.201 162 D C 1.950 178.213 176.300 -0.061 0.000 0.980 162 D CA 1.291 55.276 54.000 -0.026 0.000 0.842 162 D CB -0.236 40.581 40.800 0.029 0.000 0.948 162 D HN 0.373 nan 8.370 nan 0.000 0.472 163 V N 0.654 120.511 119.914 -0.095 0.000 3.306 163 V HA -0.025 4.091 4.120 -0.007 0.000 0.264 163 V C 2.042 177.988 176.094 -0.246 0.000 1.149 163 V CA 0.374 62.592 62.300 -0.135 0.000 1.143 163 V CB -0.271 31.484 31.823 -0.114 0.000 0.767 163 V HN 0.152 nan 8.190 nan 0.000 0.476 164 L N -0.401 120.624 121.223 -0.331 0.000 2.187 164 L HA -0.180 4.155 4.340 -0.007 0.000 0.213 164 L C 2.313 179.040 176.870 -0.239 0.000 1.100 164 L CA 1.649 56.254 54.840 -0.392 0.000 0.765 164 L CB -0.809 40.964 42.059 -0.477 0.000 0.904 164 L HN 0.324 nan 8.230 nan 0.000 0.437 165 D N -0.121 120.179 120.400 -0.167 0.000 2.133 165 D HA -0.180 4.456 4.640 -0.007 0.000 0.195 165 D C 2.366 178.607 176.300 -0.098 0.000 0.997 165 D CA 1.488 55.423 54.000 -0.110 0.000 0.840 165 D CB 0.050 40.803 40.800 -0.078 0.000 0.947 165 D HN 0.156 nan 8.370 nan 0.000 0.452 166 S N -0.234 115.404 115.700 -0.105 0.000 2.447 166 S HA -0.054 4.411 4.470 -0.007 0.000 0.233 166 S C 1.564 176.108 174.600 -0.094 0.000 1.006 166 S CA 0.376 58.523 58.200 -0.088 0.000 0.957 166 S CB 0.068 63.216 63.200 -0.087 0.000 0.773 166 S HN 0.431 nan 8.310 nan 0.000 0.507 167 I N -1.559 118.933 120.570 -0.129 0.000 3.176 167 I HA 0.451 4.616 4.170 -0.007 0.000 0.339 167 I C 0.893 176.948 176.117 -0.103 0.000 1.505 167 I CA -0.447 60.783 61.300 -0.117 0.000 0.969 167 I CB 0.380 38.284 38.000 -0.159 0.000 1.636 167 I HN -0.123 nan 8.210 nan 0.000 0.523 168 K N 1.701 122.050 120.400 -0.084 0.000 2.032 168 K HA -0.085 4.231 4.320 -0.007 0.000 0.209 168 K C 0.951 177.531 176.600 -0.034 0.000 1.048 168 K CA 2.040 58.288 56.287 -0.065 0.000 0.927 168 K CB 0.021 32.491 32.500 -0.051 0.000 0.712 168 K HN 0.713 nan 8.250 nan 0.000 0.441 169 T N -1.478 113.062 114.554 -0.024 0.000 2.952 169 T HA 0.231 4.576 4.350 -0.007 0.000 0.286 169 T C -0.490 174.209 174.700 -0.002 0.000 1.024 169 T CA -1.064 61.034 62.100 -0.002 0.000 1.029 169 T CB 1.733 70.602 68.868 0.001 0.000 1.094 169 T HN 0.125 nan 8.240 nan 0.000 0.515 170 K N 0.095 120.504 120.400 0.015 0.000 2.511 170 K HA 0.302 4.617 4.320 -0.007 0.000 0.280 170 K C 1.412 178.005 176.600 -0.012 0.000 1.008 170 K CA 1.254 57.545 56.287 0.007 0.000 1.050 170 K CB -0.659 31.853 32.500 0.021 0.000 0.889 170 K HN 1.135 nan 8.250 nan 0.000 0.484 171 G N 2.898 111.682 108.800 -0.026 0.000 2.217 171 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.246 171 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.246 171 G C -0.335 174.545 174.900 -0.033 0.000 0.990 171 G CA -0.028 45.055 45.100 -0.029 0.000 0.627 171 G HN 0.545 nan 8.290 nan 0.000 0.522 172 K N 1.331 121.710 120.400 -0.035 0.000 2.218 172 K HA 0.638 4.953 4.320 -0.007 0.000 0.276 172 K C 0.437 177.004 176.600 -0.055 0.000 1.022 172 K CA 0.500 56.762 56.287 -0.042 0.000 0.946 172 K CB 1.548 34.020 32.500 -0.046 0.000 1.000 172 K HN 0.840 nan 8.250 nan 0.000 0.468 173 S N -0.403 115.264 115.700 -0.055 0.000 2.564 173 S HA 0.863 5.329 4.470 -0.007 0.000 0.274 173 S C -1.190 173.377 174.600 -0.055 0.000 1.124 173 S CA -0.964 57.199 58.200 -0.062 0.000 0.869 173 S CB 2.183 65.352 63.200 -0.053 0.000 1.105 173 S HN 0.625 nan 8.310 nan 0.000 0.472 174 A N 1.210 123.996 122.820 -0.056 0.000 2.515 174 A HA 0.722 5.037 4.320 -0.007 0.000 0.298 174 A C -1.388 176.207 177.584 0.018 0.000 1.059 174 A CA -0.805 51.217 52.037 -0.025 0.000 0.698 174 A CB 0.969 19.947 19.000 -0.037 0.000 1.289 174 A HN 0.766 nan 8.150 nan 0.000 0.404 175 D N 0.246 120.666 120.400 0.034 0.000 2.443 175 D HA 0.374 5.009 4.640 -0.007 0.000 0.239 175 D C -0.989 175.400 176.300 0.148 0.000 1.136 175 D CA 1.350 55.379 54.000 0.048 0.000 0.879 175 D CB 0.314 41.124 40.800 0.016 0.000 1.195 175 D HN 0.332 nan 8.370 nan 0.000 0.443 176 F N 1.839 121.733 119.950 -0.093 0.000 2.872 176 F HA 0.128 4.658 4.527 0.004 0.000 0.363 176 F C -0.307 175.443 175.800 -0.084 0.000 1.357 176 F CA -0.517 57.424 58.000 -0.099 0.000 1.174 176 F CB 0.320 39.224 39.000 -0.160 0.000 1.860 176 F HN 0.165 nan 8.300 nan 0.000 0.615 177 T N -1.236 113.162 114.554 -0.261 0.000 2.902 177 T HA 0.358 4.703 4.350 -0.007 0.000 0.280 177 T C 0.387 174.948 174.700 -0.231 0.000 0.992 177 T CA -0.296 61.683 62.100 -0.202 0.000 1.015 177 T CB 1.232 70.039 68.868 -0.102 0.000 1.044 177 T HN 0.469 nan 8.240 nan 0.000 0.520 178 N N -1.191 117.435 118.700 -0.125 0.000 2.735 178 N HA -0.186 4.550 4.740 -0.007 0.000 0.248 178 N C -1.046 174.420 175.510 -0.072 0.000 1.083 178 N CA 0.488 53.491 53.050 -0.078 0.000 0.703 178 N CB -1.787 36.658 38.487 -0.070 0.000 1.005 178 N HN 0.648 nan 8.380 nan 0.000 0.550 179 F N 1.442 121.268 119.950 -0.207 0.000 2.411 179 F HA 0.366 4.893 4.527 0.001 0.000 0.350 179 F C 0.149 176.028 175.800 0.131 0.000 1.114 179 F CA -1.148 56.793 58.000 -0.098 0.000 1.135 179 F CB 0.822 39.749 39.000 -0.122 0.000 1.120 179 F HN -0.016 nan 8.300 nan 0.000 0.495 180 D N 8.714 128.713 120.400 -0.669 0.000 2.373 180 D HA 0.299 4.934 4.640 -0.007 0.000 0.227 180 D C -1.826 174.176 176.300 -0.497 0.000 1.091 180 D CA -2.622 51.163 54.000 -0.358 0.000 0.840 180 D CB 1.726 42.392 40.800 -0.224 0.000 1.060 180 D HN 0.281 nan 8.370 nan 0.000 0.502 181 P HA -0.073 nan 4.420 nan 0.000 0.228 181 P C 1.050 178.386 177.300 0.059 0.000 1.151 181 P CA 0.454 63.581 63.100 0.046 0.000 0.770 181 P CB 0.377 32.065 31.700 -0.020 0.000 0.786 182 R N -0.162 120.375 120.500 0.061 0.000 2.152 182 R HA -0.025 4.310 4.340 -0.007 0.000 0.232 182 R C 2.416 178.729 176.300 0.023 0.000 1.117 182 R CA 1.358 57.508 56.100 0.083 0.000 0.981 182 R CB -1.042 29.289 30.300 0.050 0.000 0.870 182 R HN 0.238 nan 8.270 nan 0.000 0.451 183 G N 0.186 108.966 108.800 -0.034 0.000 2.776 183 G HA2 -0.070 3.886 3.960 -0.007 0.000 0.209 183 G HA3 -0.070 3.886 3.960 -0.007 0.000 0.209 183 G C 1.085 176.026 174.900 0.067 0.000 1.145 183 G CA 0.101 45.201 45.100 0.001 0.000 0.791 183 G HN 0.176 nan 8.290 nan 0.000 0.530 184 L N -0.173 121.096 121.223 0.075 0.000 2.693 184 L HA 0.389 4.724 4.340 -0.007 0.000 0.235 184 L C 0.518 177.424 176.870 0.060 0.000 1.127 184 L CA -0.185 54.709 54.840 0.090 0.000 0.914 184 L CB 0.157 42.243 42.059 0.045 0.000 1.193 184 L HN 0.042 nan 8.230 nan 0.000 0.502 185 L N 1.884 123.136 121.223 0.048 0.000 2.350 185 L HA 0.356 4.692 4.340 -0.007 0.000 0.275 185 L C -1.803 175.079 176.870 0.020 0.000 1.099 185 L CA -1.779 53.078 54.840 0.027 0.000 0.808 185 L CB 0.561 42.627 42.059 0.013 0.000 1.149 185 L HN -0.136 nan 8.230 nan 0.000 0.442 186 P HA 0.038 nan 4.420 nan 0.000 0.277 186 P C 0.164 177.457 177.300 -0.012 0.000 1.276 186 P CA -0.408 62.695 63.100 0.005 0.000 0.788 186 P CB 0.960 32.660 31.700 0.000 0.000 1.114 187 E N -0.156 120.034 120.200 -0.016 0.000 2.072 187 E HA -0.075 4.270 4.350 -0.007 0.000 0.190 187 E C 0.501 177.077 176.600 -0.040 0.000 0.982 187 E CA 0.554 56.940 56.400 -0.025 0.000 0.803 187 E CB -0.025 29.662 29.700 -0.022 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 S N -0.317 115.351 115.700 -0.053 0.000 2.541 188 S HA 0.282 4.748 4.470 -0.007 0.000 0.283 188 S C 0.428 174.985 174.600 -0.071 0.000 1.196 188 S CA -0.713 57.441 58.200 -0.076 0.000 1.062 188 S CB 1.099 64.230 63.200 -0.116 0.000 1.009 188 S HN 0.319 nan 8.310 nan 0.000 0.502 189 L N 2.775 123.964 121.223 -0.057 0.000 2.741 189 L HA 0.318 4.653 4.340 -0.007 0.000 0.237 189 L C -0.222 176.676 176.870 0.046 0.000 1.178 189 L CA -0.305 54.525 54.840 -0.017 0.000 0.973 189 L CB -0.118 41.929 42.059 -0.021 0.000 1.255 189 L HN 0.530 nan 8.230 nan 0.000 0.498 190 D N 1.242 121.592 120.400 -0.084 0.000 2.455 190 D HA 0.230 4.865 4.640 -0.007 0.000 0.241 190 D C -0.378 175.856 176.300 -0.110 0.000 1.138 190 D CA 0.700 54.594 54.000 -0.176 0.000 0.877 190 D CB 0.653 41.152 40.800 -0.501 0.000 1.187 190 D HN 0.138 nan 8.370 nan 0.000 0.451 191 Y N -1.377 118.860 120.300 -0.105 0.000 2.689 191 Y HA 0.657 5.203 4.550 -0.007 0.000 0.333 191 Y C -1.317 174.539 175.900 -0.074 0.000 1.190 191 Y CA -1.465 56.565 58.100 -0.118 0.000 1.063 191 Y CB 1.187 39.628 38.460 -0.030 0.000 1.294 191 Y HN 0.222 nan 8.280 nan 0.000 0.466 192 W N 0.720 122.262 121.300 0.402 0.000 2.689 192 W HA 0.622 5.277 4.660 -0.009 0.000 0.340 192 W C -0.786 175.955 176.519 0.370 0.000 1.060 192 W CA -0.738 56.772 57.345 0.275 0.000 1.218 192 W CB 2.330 31.923 29.460 0.222 0.000 1.410 192 W HN 0.710 nan 8.180 nan 0.000 0.528 193 T N 2.441 117.321 114.554 0.544 0.000 2.916 193 T HA 0.699 5.045 4.350 -0.007 0.000 0.305 193 T C -1.649 173.297 174.700 0.411 0.000 1.119 193 T CA -0.230 62.119 62.100 0.415 0.000 1.008 193 T CB 1.530 70.593 68.868 0.326 0.000 1.129 193 T HN 0.349 nan 8.240 nan 0.000 0.480 194 Y N 1.369 121.794 120.300 0.209 0.000 2.624 194 Y HA 0.759 5.304 4.550 -0.008 0.000 0.334 194 Y C -3.255 172.767 175.900 0.203 0.000 1.155 194 Y CA -2.506 55.696 58.100 0.170 0.000 1.046 194 Y CB 0.751 39.293 38.460 0.137 0.000 1.316 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.524 nan 4.420 nan 0.000 0.286 195 P C -0.412 176.984 177.300 0.160 0.000 1.269 195 P CA 0.330 63.471 63.100 0.069 0.000 0.787 195 P CB 1.773 33.542 31.700 0.115 0.000 0.920 196 G N 1.365 110.246 108.800 0.134 0.000 2.871 196 G HA2 0.654 4.609 3.960 -0.007 0.000 0.282 196 G HA3 0.654 4.609 3.960 -0.007 0.000 0.282 196 G C -1.011 174.071 174.900 0.304 0.000 1.212 196 G CA -0.347 44.953 45.100 0.333 0.000 0.812 196 G HN 0.638 nan 8.290 nan 0.000 0.547 197 S N -1.568 114.384 115.700 0.420 0.000 2.806 197 S HA 0.736 5.201 4.470 -0.007 0.000 0.306 197 S C -0.492 174.331 174.600 0.372 0.000 1.167 197 S CA -0.765 57.605 58.200 0.283 0.000 0.847 197 S CB 0.905 64.216 63.200 0.186 0.000 1.216 197 S HN 0.632 nan 8.310 nan 0.000 0.532 198 L N 1.368 122.702 121.223 0.185 0.000 2.467 198 L HA 0.284 4.619 4.340 -0.007 0.000 0.270 198 L C 1.745 178.736 176.870 0.202 0.000 1.205 198 L CA 0.110 55.062 54.840 0.187 0.000 0.828 198 L CB 0.636 42.721 42.059 0.043 0.000 1.101 198 L HN 1.087 nan 8.230 nan 0.000 0.479 199 T N -3.671 111.041 114.554 0.263 0.000 3.086 199 T HA 0.091 4.436 4.350 -0.007 0.000 0.250 199 T C 0.466 175.267 174.700 0.169 0.000 1.074 199 T CA 0.128 62.368 62.100 0.234 0.000 0.988 199 T CB -0.278 68.740 68.868 0.251 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.993 113.498 114.554 -0.105 0.000 2.906 200 T HA 0.646 4.991 4.350 -0.007 0.000 0.295 200 T C -3.403 170.711 174.700 -0.978 0.000 1.061 200 T CA -2.410 59.281 62.100 -0.681 0.000 1.000 200 T CB 1.727 70.246 68.868 -0.583 0.000 1.103 200 T HN -0.233 nan 8.240 nan 0.000 0.486 201 P HA 0.115 nan 4.420 nan 0.000 0.265 201 P C -1.557 175.116 177.300 -1.046 0.000 1.187 201 P CA -1.004 61.037 63.100 -1.765 0.000 0.766 201 P CB 0.112 30.148 31.700 -2.773 0.000 0.820 202 P HA 0.035 nan 4.420 nan 0.000 0.249 202 P C 0.198 177.232 177.300 -0.443 0.000 1.241 202 P CA 0.311 62.995 63.100 -0.694 0.000 0.781 202 P CB -0.069 31.476 31.700 -0.258 0.000 1.088 203 L N -2.397 118.598 121.223 -0.381 0.000 3.839 203 L HA -0.205 4.131 4.340 -0.007 0.000 0.416 203 L C 0.458 177.295 176.870 -0.055 0.000 1.195 203 L CA 0.085 54.827 54.840 -0.163 0.000 0.946 203 L CB -2.183 39.799 42.059 -0.129 0.000 1.891 203 L HN 0.106 nan 8.230 nan 0.000 0.963 204 L N 0.771 121.953 121.223 -0.067 0.000 2.490 204 L HA 0.001 4.337 4.340 -0.007 0.000 0.274 204 L C 1.254 178.124 176.870 -0.000 0.000 1.201 204 L CA 0.406 55.225 54.840 -0.035 0.000 0.869 204 L CB 0.201 42.218 42.059 -0.069 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.714 122.922 120.200 0.013 0.000 2.110 205 E HA 0.063 4.409 4.350 -0.007 0.000 0.300 205 E C 0.244 176.851 176.600 0.012 0.000 1.278 205 E CA -0.243 56.181 56.400 0.040 0.000 1.365 205 E CB 0.048 29.779 29.700 0.052 0.000 1.283 205 E HN 0.716 nan 8.360 nan 0.000 0.490 206 C N -1.221 118.073 119.300 -0.010 0.000 3.386 206 C HA 0.398 4.853 4.460 -0.007 0.000 0.279 206 C C 0.419 175.385 174.990 -0.040 0.000 1.508 206 C CA -0.687 58.306 59.018 -0.042 0.000 1.801 206 C CB -1.056 26.623 27.740 -0.102 0.000 2.798 206 C HN 0.130 nan 8.230 nan 0.000 0.605 207 V N 1.741 121.627 119.914 -0.047 0.000 2.459 207 V HA 0.481 4.596 4.120 -0.007 0.000 0.295 207 V C 0.105 176.086 176.094 -0.190 0.000 1.029 207 V CA 0.224 62.422 62.300 -0.170 0.000 0.874 207 V CB 1.657 33.270 31.823 -0.350 0.000 0.985 207 V HN 0.407 nan 8.190 nan 0.000 0.438 208 T N 4.337 118.736 114.554 -0.259 0.000 2.738 208 T HA 0.321 4.667 4.350 -0.007 0.000 0.298 208 T C -0.583 173.887 174.700 -0.383 0.000 0.962 208 T CA -0.005 61.951 62.100 -0.240 0.000 0.972 208 T CB 0.095 68.834 68.868 -0.215 0.000 0.928 208 T HN 0.577 nan 8.240 nan 0.000 0.474 209 W N 3.567 124.630 121.300 -0.395 0.000 2.365 209 W HA 0.573 5.226 4.660 -0.011 0.000 0.316 209 W C -0.017 176.360 176.519 -0.236 0.000 1.164 209 W CA -0.821 56.302 57.345 -0.370 0.000 1.204 209 W CB 0.620 29.693 29.460 -0.645 0.000 1.213 209 W HN 0.454 nan 8.180 nan 0.000 0.539 210 I N 4.731 125.330 120.570 0.048 0.000 2.466 210 I HA 0.202 4.368 4.170 -0.007 0.000 0.279 210 I C -0.796 175.386 176.117 0.108 0.000 1.033 210 I CA -0.882 60.414 61.300 -0.007 0.000 1.123 210 I CB 0.705 38.530 38.000 -0.292 0.000 1.237 210 I HN -0.073 nan 8.210 nan 0.000 0.460 211 V N 6.748 126.800 119.914 0.229 0.000 2.350 211 V HA 0.356 4.472 4.120 -0.007 0.000 0.276 211 V C 0.424 176.660 176.094 0.236 0.000 1.028 211 V CA -0.619 61.784 62.300 0.171 0.000 0.860 211 V CB 1.523 33.421 31.823 0.125 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.453 212 L N 4.324 125.596 121.223 0.082 0.000 2.416 212 L HA 0.239 4.574 4.340 -0.007 0.000 0.272 212 L C 1.671 178.586 176.870 0.075 0.000 1.161 212 L CA 0.005 54.871 54.840 0.044 0.000 0.845 212 L CB 0.576 42.632 42.059 -0.005 0.000 1.119 212 L HN 0.735 nan 8.230 nan 0.000 0.464 213 K N 2.490 122.787 120.400 -0.171 0.000 2.103 213 K HA -0.078 4.238 4.320 -0.007 0.000 0.204 213 K C 0.706 177.304 176.600 -0.003 0.000 1.052 213 K CA 0.907 57.027 56.287 -0.278 0.000 0.945 213 K CB 0.255 32.240 32.500 -0.859 0.000 0.722 213 K HN 0.606 nan 8.250 nan 0.000 0.443 214 E N 2.069 122.235 120.200 -0.056 0.000 2.152 214 E HA 0.165 4.510 4.350 -0.007 0.000 0.285 214 E C -2.417 174.211 176.600 0.046 0.000 1.043 214 E CA -2.775 53.622 56.400 -0.005 0.000 0.839 214 E CB 1.051 30.719 29.700 -0.052 0.000 1.069 214 E HN 0.105 nan 8.360 nan 0.000 0.399 215 P HA 0.157 nan 4.420 nan 0.000 0.274 215 P C -0.459 176.883 177.300 0.070 0.000 1.246 215 P CA -0.187 62.949 63.100 0.060 0.000 0.795 215 P CB 0.510 32.220 31.700 0.017 0.000 1.006 216 I N -2.016 118.605 120.570 0.086 0.000 2.607 216 I HA 0.686 4.852 4.170 -0.007 0.000 0.305 216 I C -0.078 176.097 176.117 0.096 0.000 0.995 216 I CA -0.869 60.481 61.300 0.084 0.000 1.148 216 I CB 2.067 40.123 38.000 0.093 0.000 1.323 216 I HN 0.258 nan 8.210 nan 0.000 0.461 217 S N 4.948 120.694 115.700 0.077 0.000 2.549 217 S HA 0.852 5.317 4.470 -0.007 0.000 0.297 217 S C -0.364 174.264 174.600 0.047 0.000 1.115 217 S CA -0.391 57.850 58.200 0.068 0.000 1.059 217 S CB 1.788 65.023 63.200 0.058 0.000 1.046 217 S HN 1.123 nan 8.310 nan 0.000 0.506 218 V N 0.125 120.052 119.914 0.021 0.000 3.102 218 V HA 0.899 5.015 4.120 -0.007 0.000 0.312 218 V C 0.006 176.074 176.094 -0.043 0.000 1.135 218 V CA -0.617 61.670 62.300 -0.021 0.000 1.022 218 V CB 1.255 33.032 31.823 -0.077 0.000 1.056 218 V HN 1.228 nan 8.190 nan 0.000 0.436 219 S N 0.755 116.420 115.700 -0.058 0.000 2.617 219 S HA 0.323 4.788 4.470 -0.007 0.000 0.269 219 S C 1.406 175.953 174.600 -0.088 0.000 1.292 219 S CA 0.388 58.555 58.200 -0.055 0.000 1.010 219 S CB 1.257 64.433 63.200 -0.040 0.000 0.944 219 S HN 1.633 nan 8.310 nan 0.000 0.536 220 S N 1.243 116.905 115.700 -0.063 0.000 2.374 220 S HA -0.184 4.281 4.470 -0.007 0.000 0.227 220 S C 1.729 176.275 174.600 -0.089 0.000 1.037 220 S CA 1.816 59.975 58.200 -0.067 0.000 1.024 220 S CB -0.841 62.335 63.200 -0.039 0.000 0.861 220 S HN 0.830 nan 8.310 nan 0.000 0.456 221 E N 1.295 121.450 120.200 -0.076 0.000 2.150 221 E HA -0.131 4.214 4.350 -0.007 0.000 0.193 221 E C 2.104 178.634 176.600 -0.116 0.000 0.985 221 E CA 1.040 57.394 56.400 -0.077 0.000 0.814 221 E CB -0.946 28.723 29.700 -0.052 0.000 0.752 221 E HN 0.698 nan 8.360 nan 0.000 0.466 222 Q N 0.521 120.234 119.800 -0.146 0.000 2.046 222 Q HA -0.042 4.293 4.340 -0.007 0.000 0.200 222 Q C 2.358 178.102 176.000 -0.428 0.000 0.975 222 Q CA 1.459 57.132 55.803 -0.215 0.000 0.836 222 Q CB 0.004 28.625 28.738 -0.195 0.000 0.896 222 Q HN 0.145 nan 8.270 nan 0.000 0.428 223 V N 1.173 120.808 119.914 -0.466 0.000 2.515 223 V HA -0.231 3.884 4.120 -0.007 0.000 0.250 223 V C 2.150 178.016 176.094 -0.380 0.000 1.058 223 V CA 1.256 63.173 62.300 -0.639 0.000 1.064 223 V CB -0.462 31.131 31.823 -0.383 0.000 0.675 223 V HN 0.368 nan 8.190 nan 0.000 0.461 224 L N -0.286 120.813 121.223 -0.206 0.000 2.079 224 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 224 L C 2.624 179.441 176.870 -0.088 0.000 1.081 224 L CA 1.671 56.447 54.840 -0.107 0.000 0.752 224 L CB -0.570 41.447 42.059 -0.070 0.000 0.896 224 L HN 0.342 nan 8.230 nan 0.000 0.433 225 K N -0.738 119.600 120.400 -0.103 0.000 2.148 225 K HA -0.117 4.198 4.320 -0.007 0.000 0.204 225 K C 2.060 178.636 176.600 -0.040 0.000 1.050 225 K CA 1.002 57.252 56.287 -0.063 0.000 0.942 225 K CB -0.172 32.292 32.500 -0.060 0.000 0.724 225 K HN 0.131 nan 8.250 nan 0.000 0.446 226 F N 1.793 121.483 119.950 -0.434 0.000 2.171 226 F HA -0.093 4.437 4.527 0.004 0.000 0.300 226 F C 1.995 177.528 175.800 -0.445 0.000 1.090 226 F CA 1.057 58.615 58.000 -0.737 0.000 1.293 226 F CB -0.612 37.503 39.000 -1.475 0.000 1.013 226 F HN -0.045 nan 8.300 nan 0.000 0.486 227 R N 0.210 120.694 120.500 -0.026 0.000 2.323 227 R HA -0.037 4.298 4.340 -0.007 0.000 0.198 227 R C 1.491 177.851 176.300 0.102 0.000 0.988 227 R CA 0.349 56.552 56.100 0.172 0.000 1.041 227 R CB -0.209 30.181 30.300 0.150 0.000 0.926 227 R HN 0.286 nan 8.270 nan 0.000 0.476 228 K N 0.017 120.434 120.400 0.029 0.000 2.393 228 K HA 0.074 4.389 4.320 -0.007 0.000 0.193 228 K C 0.111 176.707 176.600 -0.008 0.000 1.026 228 K CA -0.046 56.243 56.287 0.002 0.000 1.064 228 K CB 0.295 32.779 32.500 -0.026 0.000 0.833 228 K HN -0.060 nan 8.250 nan 0.000 0.521 229 L N 1.474 122.703 121.223 0.010 0.000 2.472 229 L HA 0.076 4.411 4.340 -0.007 0.000 0.260 229 L C -0.014 176.838 176.870 -0.029 0.000 1.209 229 L CA 0.478 55.319 54.840 0.003 0.000 0.817 229 L CB 0.394 42.497 42.059 0.074 0.000 1.106 229 L HN 0.078 nan 8.230 nan 0.000 0.479 230 N N 0.863 119.542 118.700 -0.035 0.000 2.272 230 N HA 0.307 5.042 4.740 -0.007 0.000 0.305 230 N C 0.122 175.634 175.510 0.002 0.000 1.103 230 N CA -0.553 52.472 53.050 -0.040 0.000 0.791 230 N CB 1.452 39.946 38.487 0.011 0.000 1.356 230 N HN 0.406 nan 8.380 nan 0.000 0.486 231 F N 0.058 120.048 119.950 0.066 0.000 2.335 231 F HA -0.007 4.492 4.527 -0.046 0.000 0.296 231 F C 1.613 177.421 175.800 0.014 0.000 1.091 231 F CA -0.108 57.919 58.000 0.045 0.000 1.399 231 F CB 0.106 39.137 39.000 0.052 0.000 1.067 231 F HN 0.504 nan 8.300 nan 0.000 0.520 232 N N 1.281 120.103 118.700 0.203 0.000 2.424 232 N HA 0.145 4.880 4.740 -0.007 0.000 0.257 232 N C 0.197 175.746 175.510 0.065 0.000 1.250 232 N CA 0.192 53.307 53.050 0.109 0.000 0.946 232 N CB 0.834 39.374 38.487 0.089 0.000 1.175 232 N HN 0.055 nan 8.380 nan 0.000 0.477 233 G N -0.573 108.251 108.800 0.040 0.000 2.504 233 G HA2 0.137 4.092 3.960 -0.007 0.000 0.288 233 G HA3 0.137 4.092 3.960 -0.007 0.000 0.288 233 G C -0.428 174.482 174.900 0.016 0.000 1.182 233 G CA -0.596 44.516 45.100 0.020 0.000 0.894 233 G HN 0.765 nan 8.290 nan 0.000 0.521 234 E N -0.588 119.616 120.200 0.007 0.000 2.452 234 E HA 0.305 4.651 4.350 -0.007 0.000 0.261 234 E C 1.345 177.948 176.600 0.005 0.000 0.987 234 E CA 1.019 57.422 56.400 0.004 0.000 0.926 234 E CB 0.049 29.748 29.700 -0.003 0.000 0.934 234 E HN 1.087 nan 8.360 nan 0.000 0.452 235 G N 3.292 112.096 108.800 0.006 0.000 2.148 235 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.254 235 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.254 235 G C -0.115 174.791 174.900 0.010 0.000 0.981 235 G CA 0.534 45.638 45.100 0.006 0.000 0.670 235 G HN 0.586 nan 8.290 nan 0.000 0.528 236 E N 0.354 120.563 120.200 0.015 0.000 2.264 236 E HA 0.519 4.865 4.350 -0.007 0.000 0.260 236 E C -2.457 174.159 176.600 0.026 0.000 0.961 236 E CA -2.194 54.218 56.400 0.020 0.000 0.834 236 E CB 1.383 31.099 29.700 0.025 0.000 1.230 236 E HN 0.111 nan 8.360 nan 0.000 0.412 237 P HA -0.000 nan 4.420 nan 0.000 0.267 237 P C -0.772 176.557 177.300 0.048 0.000 1.205 237 P CA 0.135 63.255 63.100 0.034 0.000 0.765 237 P CB 0.427 32.146 31.700 0.033 0.000 0.828 238 E N 2.070 122.298 120.200 0.045 0.000 2.344 238 E HA 0.039 4.385 4.350 -0.007 0.000 0.270 238 E C -0.350 176.294 176.600 0.073 0.000 1.021 238 E CA -0.158 56.273 56.400 0.052 0.000 0.887 238 E CB 0.372 30.094 29.700 0.036 0.000 0.997 238 E HN 0.443 nan 8.360 nan 0.000 0.429 239 E N 6.055 126.313 120.200 0.097 0.000 2.283 239 E HA 0.171 4.517 4.350 -0.007 0.000 0.258 239 E C -0.934 175.719 176.600 0.088 0.000 0.893 239 E CA -0.621 55.868 56.400 0.149 0.000 0.798 239 E CB 0.733 30.580 29.700 0.245 0.000 1.242 239 E HN 0.538 nan 8.360 nan 0.000 0.414 240 L N 4.255 125.503 121.223 0.042 0.000 2.525 240 L HA 0.068 4.403 4.340 -0.007 0.000 0.278 240 L C 0.919 177.594 176.870 -0.324 0.000 1.218 240 L CA 0.500 55.308 54.840 -0.053 0.000 0.878 240 L CB 0.288 42.362 42.059 0.025 0.000 1.127 240 L HN 0.660 nan 8.230 nan 0.000 0.492 241 M N 6.184 125.488 119.600 -0.494 0.000 2.557 241 M HA 0.330 4.805 4.480 -0.007 0.000 0.328 241 M C -0.735 175.362 176.300 -0.338 0.000 1.423 241 M CA -0.340 54.290 55.300 -1.116 0.000 1.418 241 M CB -0.078 32.201 32.600 -0.535 0.000 1.381 241 M HN 0.452 nan 8.290 nan 0.000 0.467 242 V N 0.981 120.713 119.914 -0.303 0.000 3.007 242 V HA 0.559 4.675 4.120 -0.007 0.000 0.311 242 V C -0.412 175.681 176.094 -0.002 0.000 1.120 242 V CA -0.952 61.342 62.300 -0.011 0.000 0.980 242 V CB 1.943 33.861 31.823 0.159 0.000 1.033 242 V HN 0.755 nan 8.190 nan 0.000 0.429 243 D N 2.460 122.865 120.400 0.009 0.000 2.697 243 D HA -0.156 4.479 4.640 -0.007 0.000 0.238 243 D C 0.211 176.282 176.300 -0.382 0.000 1.152 243 D CA 1.336 55.327 54.000 -0.016 0.000 0.666 243 D CB -0.826 39.956 40.800 -0.031 0.000 1.037 243 D HN 1.063 nan 8.370 nan 0.000 0.423 244 N N 0.351 118.774 118.700 -0.462 0.000 2.758 244 N HA 0.057 4.792 4.740 -0.007 0.000 0.293 244 N C -0.145 175.027 175.510 -0.562 0.000 1.273 244 N CA -0.595 51.800 53.050 -1.092 0.000 1.022 244 N CB -0.378 37.737 38.487 -0.621 0.000 1.334 244 N HN 0.441 nan 8.380 nan 0.000 0.519 245 W N -0.399 120.719 121.300 -0.304 0.000 2.736 245 W HA 0.541 5.196 4.660 -0.008 0.000 0.335 245 W C -0.635 175.987 176.519 0.171 0.000 1.059 245 W CA -1.083 56.285 57.345 0.038 0.000 1.226 245 W CB 0.729 30.221 29.460 0.053 0.000 1.416 245 W HN -0.123 nan 8.180 nan 0.000 0.505 246 R N 4.261 125.012 120.500 0.417 0.000 2.349 246 R HA 0.416 4.752 4.340 -0.007 0.000 0.299 246 R C -2.118 174.358 176.300 0.292 0.000 1.027 246 R CA -1.466 54.766 56.100 0.220 0.000 0.958 246 R CB 1.371 31.794 30.300 0.205 0.000 1.047 246 R HN 0.159 nan 8.270 nan 0.000 0.468 247 P HA 0.071 nan 4.420 nan 0.000 0.274 247 P C -0.970 176.375 177.300 0.074 0.000 1.246 247 P CA -0.341 62.907 63.100 0.246 0.000 0.795 247 P CB 0.603 32.397 31.700 0.156 0.000 1.006 248 A N 2.060 124.906 122.820 0.042 0.000 2.561 248 A HA 0.095 4.410 4.320 -0.007 0.000 0.234 248 A C 0.418 177.978 177.584 -0.040 0.000 1.055 248 A CA 0.337 52.352 52.037 -0.037 0.000 0.756 248 A CB -0.486 18.487 19.000 -0.045 0.000 0.986 248 A HN 0.439 nan 8.150 nan 0.000 0.505 249 Q N 0.896 120.660 119.800 -0.060 0.000 2.297 249 Q HA 0.478 4.814 4.340 -0.007 0.000 0.268 249 Q C -2.535 173.435 176.000 -0.050 0.000 1.045 249 Q CA -2.124 53.654 55.803 -0.042 0.000 0.861 249 Q CB 0.440 29.166 28.738 -0.020 0.000 1.344 249 Q HN 0.479 nan 8.270 nan 0.000 0.452 250 P HA -0.045 nan 4.420 nan 0.000 0.264 250 P C 0.484 177.761 177.300 -0.038 0.000 1.183 250 P CA -0.041 63.037 63.100 -0.037 0.000 0.763 250 P CB 0.503 32.188 31.700 -0.024 0.000 0.807 251 L N 3.705 124.896 121.223 -0.052 0.000 2.179 251 L HA 0.005 4.340 4.340 -0.007 0.000 0.208 251 L C 0.485 177.347 176.870 -0.013 0.000 1.096 251 L CA 1.251 56.056 54.840 -0.057 0.000 0.779 251 L CB -0.878 41.132 42.059 -0.083 0.000 0.922 251 L HN 0.363 nan 8.230 nan 0.000 0.443 252 K N 1.262 121.655 120.400 -0.011 0.000 3.419 252 K HA -0.321 3.994 4.320 -0.007 0.000 0.272 252 K C 0.429 177.037 176.600 0.013 0.000 0.973 252 K CA 0.742 57.031 56.287 0.004 0.000 0.749 252 K CB -2.150 30.359 32.500 0.014 0.000 1.403 252 K HN 0.694 nan 8.250 nan 0.000 0.456 253 N N -0.475 118.229 118.700 0.007 0.000 2.778 253 N HA -0.231 4.504 4.740 -0.007 0.000 0.249 253 N C -0.325 175.202 175.510 0.028 0.000 1.069 253 N CA 1.110 54.168 53.050 0.015 0.000 0.831 253 N CB -0.093 38.405 38.487 0.018 0.000 1.142 253 N HN 0.447 nan 8.380 nan 0.000 0.573 254 R N 0.935 121.457 120.500 0.036 0.000 2.615 254 R HA 0.142 4.477 4.340 -0.007 0.000 0.270 254 R C 0.369 176.700 176.300 0.052 0.000 1.081 254 R CA 0.079 56.219 56.100 0.066 0.000 1.154 254 R CB 0.706 31.072 30.300 0.109 0.000 1.063 254 R HN 0.287 nan 8.270 nan 0.000 0.519 255 Q N 2.011 121.856 119.800 0.074 0.000 2.312 255 Q HA 0.393 4.729 4.340 -0.007 0.000 0.263 255 Q C -1.169 174.888 176.000 0.095 0.000 0.995 255 Q CA -0.544 55.294 55.803 0.059 0.000 0.853 255 Q CB 1.315 30.084 28.738 0.052 0.000 1.300 255 Q HN 0.516 nan 8.270 nan 0.000 0.448 256 I N 3.628 124.236 120.570 0.063 0.000 2.331 256 I HA 0.350 4.515 4.170 -0.007 0.000 0.292 256 I C -0.121 176.071 176.117 0.125 0.000 0.998 256 I CA -0.671 60.695 61.300 0.109 0.000 1.267 256 I CB 1.272 39.273 38.000 0.002 0.000 1.386 256 I HN 0.582 nan 8.210 nan 0.000 0.476 257 K N 4.912 125.414 120.400 0.171 0.000 2.156 257 K HA 0.833 5.148 4.320 -0.007 0.000 0.250 257 K C -0.816 175.850 176.600 0.110 0.000 0.955 257 K CA -0.804 55.538 56.287 0.091 0.000 0.855 257 K CB 2.386 34.913 32.500 0.044 0.000 1.101 257 K HN 0.644 nan 8.250 nan 0.000 0.434 258 A N 0.506 123.289 122.820 -0.062 0.000 2.365 258 A HA 0.310 4.626 4.320 -0.007 0.000 0.318 258 A C 0.498 177.798 177.584 -0.473 0.000 1.091 258 A CA -0.642 51.224 52.037 -0.286 0.000 0.763 258 A CB 1.242 19.953 19.000 -0.483 0.000 1.248 258 A HN 0.743 nan 8.150 nan 0.000 0.442 259 S N 0.738 116.083 115.700 -0.592 0.000 2.593 259 S HA 0.356 4.822 4.470 -0.007 0.000 0.217 259 S C 0.223 174.747 174.600 -0.127 0.000 0.966 259 S CA 0.474 58.334 58.200 -0.566 0.000 0.914 259 S CB -0.834 61.697 63.200 -1.116 0.000 0.776 259 S HN 1.281 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.894 119.950 -0.093 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 260 F CA 0.000 58.051 58.000 0.085 0.000 1.383 260 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574