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 1z9y_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 0.000 175.289 175.328 -0.065 0.000 0.993 4 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 4 H CB 0.000 29.729 29.762 -0.054 0.000 1.292 5 W N 1.942 123.312 121.300 0.116 0.000 2.187 5 W HA 0.536 5.200 4.660 0.006 0.000 0.348 5 W C -0.359 176.106 176.519 -0.090 0.000 1.282 5 W CA 0.945 58.300 57.345 0.017 0.000 1.271 5 W CB 0.588 29.886 29.460 -0.269 0.000 1.170 5 W HN 0.430 nan 8.180 nan 0.000 0.583 6 G N 1.424 110.299 108.800 0.126 0.000 2.635 6 G HA2 0.332 4.296 3.960 0.008 0.000 0.194 6 G HA3 0.332 4.296 3.960 0.008 0.000 0.194 6 G C -1.745 173.024 174.900 -0.219 0.000 1.198 6 G CA -0.697 44.214 45.100 -0.315 0.000 0.972 6 G HN 0.460 nan 8.290 nan 0.000 0.520 7 Y N 1.043 121.283 120.300 -0.100 0.000 2.707 7 Y HA 0.487 5.043 4.550 0.009 0.000 0.249 7 Y C 1.417 177.249 175.900 -0.115 0.000 1.166 7 Y CA -0.164 57.905 58.100 -0.051 0.000 1.184 7 Y CB 1.084 39.509 38.460 -0.058 0.000 1.240 7 Y HN 0.648 nan 8.280 nan 0.000 0.547 8 G N 0.079 108.859 108.800 -0.033 0.000 2.547 8 G HA2 0.388 4.352 3.960 0.008 0.000 0.291 8 G HA3 0.388 4.352 3.960 0.008 0.000 0.291 8 G C 1.099 175.958 174.900 -0.068 0.000 1.211 8 G CA 0.160 45.236 45.100 -0.040 0.000 0.950 8 G HN 0.196 nan 8.290 nan 0.000 0.504 9 K N -1.209 119.116 120.400 -0.125 0.000 2.152 9 K HA -0.124 4.201 4.320 0.008 0.000 0.206 9 K C 1.953 178.341 176.600 -0.353 0.000 1.048 9 K CA 2.314 58.447 56.287 -0.256 0.000 0.933 9 K CB -0.850 31.402 32.500 -0.414 0.000 0.721 9 K HN 0.777 nan 8.250 nan 0.000 0.447 10 H N -0.689 118.305 119.070 -0.127 0.000 2.551 10 H HA 0.116 4.677 4.556 0.008 0.000 0.271 10 H C 0.980 175.938 175.328 -0.617 0.000 0.984 10 H CA 0.616 56.465 56.048 -0.332 0.000 1.164 10 H CB 0.606 30.221 29.762 -0.245 0.000 1.437 10 H HN 0.729 nan 8.280 nan 0.000 0.550 11 N N -0.650 117.915 118.700 -0.225 0.000 2.142 11 N HA 0.085 4.829 4.740 0.008 0.000 0.233 11 N C 0.598 176.219 175.510 0.185 0.000 1.335 11 N CA 0.174 53.172 53.050 -0.086 0.000 0.837 11 N CB -0.113 38.331 38.487 -0.072 0.000 1.238 11 N HN 0.139 nan 8.380 nan 0.000 0.501 12 G N 1.296 110.155 108.800 0.097 0.000 2.653 12 G HA2 0.313 4.277 3.960 0.008 0.000 0.265 12 G HA3 0.313 4.277 3.960 0.008 0.000 0.265 12 G C -1.542 173.068 174.900 -0.484 0.000 1.237 12 G CA -1.069 43.988 45.100 -0.072 0.000 0.946 12 G HN -0.067 nan 8.290 nan 0.000 0.522 13 P HA -0.079 nan 4.420 nan 0.000 0.218 13 P C 1.485 178.296 177.300 -0.815 0.000 1.146 13 P CA 0.897 62.965 63.100 -1.721 0.000 0.813 13 P CB 0.264 31.277 31.700 -1.146 0.000 0.778 14 E N -1.752 118.182 120.200 -0.443 0.000 2.478 14 E HA -0.136 4.219 4.350 0.008 0.000 0.198 14 E C 1.427 177.902 176.600 -0.208 0.000 1.046 14 E CA 0.850 57.078 56.400 -0.286 0.000 0.870 14 E CB -0.559 28.965 29.700 -0.292 0.000 0.818 14 E HN 0.549 nan 8.360 nan 0.000 0.527 15 H N -2.101 116.952 119.070 -0.027 0.000 2.639 15 H HA 0.011 4.572 4.556 0.008 0.000 0.267 15 H C 1.296 176.756 175.328 0.219 0.000 0.958 15 H CA -0.001 56.112 56.048 0.109 0.000 1.221 15 H CB 0.157 29.991 29.762 0.121 0.000 1.446 15 H HN 0.204 nan 8.280 nan 0.000 0.512 16 W N 2.049 123.464 121.300 0.190 0.000 2.331 16 W HA -0.175 4.489 4.660 0.007 0.000 0.291 16 W C 2.466 179.080 176.519 0.159 0.000 1.214 16 W CA 1.537 58.992 57.345 0.184 0.000 1.228 16 W CB -1.277 28.223 29.460 0.066 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.959 118.298 119.070 0.311 0.000 2.456 17 H HA -0.033 4.527 4.556 0.008 0.000 0.296 17 H C 1.884 177.291 175.328 0.132 0.000 1.079 17 H CA 1.835 58.000 56.048 0.195 0.000 1.322 17 H CB -0.653 29.171 29.762 0.103 0.000 1.388 17 H HN 0.030 nan 8.280 nan 0.000 0.538 18 K N 0.221 120.241 120.400 -0.632 0.000 2.032 18 K HA -0.132 4.193 4.320 0.008 0.000 0.209 18 K C 1.312 177.792 176.600 -0.200 0.000 1.048 18 K CA 1.683 57.735 56.287 -0.393 0.000 0.927 18 K CB 0.054 32.371 32.500 -0.304 0.000 0.712 18 K HN 0.461 nan 8.250 nan 0.000 0.441 19 D N -0.858 119.414 120.400 -0.213 0.000 2.346 19 D HA 0.021 4.666 4.640 0.008 0.000 0.206 19 D C -0.281 175.537 176.300 -0.804 0.000 1.001 19 D CA 0.693 54.383 54.000 -0.515 0.000 0.871 19 D CB 0.437 40.812 40.800 -0.709 0.000 0.943 19 D HN 0.053 nan 8.370 nan 0.000 0.518 20 F N 0.874 120.806 119.950 -0.029 0.000 2.686 20 F HA 0.263 4.796 4.527 0.009 0.000 0.365 20 F C -1.737 174.085 175.800 0.037 0.000 1.196 20 F CA -1.863 56.119 58.000 -0.029 0.000 1.198 20 F CB 1.787 40.728 39.000 -0.099 0.000 1.454 20 F HN -0.231 nan 8.300 nan 0.000 0.539 21 P HA -0.145 nan 4.420 nan 0.000 0.225 21 P C 1.798 179.185 177.300 0.146 0.000 1.148 21 P CA 1.130 64.320 63.100 0.150 0.000 0.779 21 P CB 0.663 32.415 31.700 0.087 0.000 0.780 22 I N -0.367 120.286 120.570 0.138 0.000 2.850 22 I HA -0.180 3.995 4.170 0.008 0.000 0.266 22 I C 1.966 178.155 176.117 0.120 0.000 1.257 22 I CA 0.529 61.895 61.300 0.110 0.000 1.465 22 I CB -0.190 37.864 38.000 0.091 0.000 1.091 22 I HN -0.108 nan 8.210 nan 0.000 0.467 23 A N 0.495 123.416 122.820 0.168 0.000 2.076 23 A HA -0.207 4.117 4.320 0.008 0.000 0.220 23 A C 1.917 179.569 177.584 0.114 0.000 1.160 23 A CA 1.407 53.548 52.037 0.174 0.000 0.653 23 A CB -0.302 18.861 19.000 0.272 0.000 0.801 23 A HN 0.460 nan 8.150 nan 0.000 0.455 24 K N -0.158 120.297 120.400 0.092 0.000 2.576 24 K HA 0.254 4.579 4.320 0.008 0.000 0.209 24 K C 0.892 177.518 176.600 0.042 0.000 1.049 24 K CA 0.068 56.380 56.287 0.040 0.000 1.140 24 K CB 0.625 33.128 32.500 0.005 0.000 0.871 24 K HN 0.381 nan 8.250 nan 0.000 0.479 25 G N 0.819 109.656 108.800 0.060 0.000 2.631 25 G HA2 -0.039 3.926 3.960 0.008 0.000 0.271 25 G HA3 -0.039 3.926 3.960 0.008 0.000 0.271 25 G C 0.502 175.434 174.900 0.054 0.000 1.302 25 G CA -0.308 44.826 45.100 0.058 0.000 1.002 25 G HN 0.113 nan 8.290 nan 0.000 0.519 26 E N -0.711 119.523 120.200 0.057 0.000 2.474 26 E HA 0.012 4.367 4.350 0.008 0.000 0.194 26 E C 1.262 177.910 176.600 0.080 0.000 1.041 26 E CA 0.228 56.662 56.400 0.057 0.000 0.874 26 E CB 0.396 30.125 29.700 0.049 0.000 0.914 26 E HN 0.652 nan 8.360 nan 0.000 0.498 27 R N 0.282 120.840 120.500 0.098 0.000 2.647 27 R HA 0.245 4.590 4.340 0.008 0.000 0.295 27 R C -0.197 176.207 176.300 0.172 0.000 1.267 27 R CA -0.397 55.789 56.100 0.143 0.000 1.386 27 R CB 0.248 30.633 30.300 0.141 0.000 1.309 27 R HN -0.240 nan 8.270 nan 0.000 0.692 28 Q N 0.816 120.703 119.800 0.145 0.000 2.260 28 Q HA 0.411 4.755 4.340 0.008 0.000 0.242 28 Q C -0.457 175.644 176.000 0.168 0.000 0.932 28 Q CA -0.220 55.671 55.803 0.146 0.000 0.891 28 Q CB 2.103 30.901 28.738 0.100 0.000 1.222 28 Q HN 0.329 nan 8.270 nan 0.000 0.453 29 S N 1.931 117.725 115.700 0.157 0.000 2.600 29 S HA 0.647 5.122 4.470 0.008 0.000 0.300 29 S C -2.320 172.256 174.600 -0.039 0.000 1.087 29 S CA -1.121 57.115 58.200 0.061 0.000 0.965 29 S CB 2.062 65.299 63.200 0.062 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.502 nan 4.420 nan 0.000 0.293 30 P C -0.963 176.168 177.300 -0.281 0.000 1.304 30 P CA -0.428 62.326 63.100 -0.576 0.000 0.767 30 P CB 0.575 31.722 31.700 -0.922 0.000 1.247 31 V N -4.430 115.323 119.914 -0.268 0.000 3.130 31 V HA 0.560 4.685 4.120 0.008 0.000 0.310 31 V C -0.785 175.239 176.094 -0.117 0.000 1.158 31 V CA -1.092 61.093 62.300 -0.192 0.000 1.029 31 V CB 1.426 33.035 31.823 -0.356 0.000 1.057 31 V HN 0.433 nan 8.190 nan 0.000 0.436 32 D N 0.815 121.142 120.400 -0.122 0.000 2.304 32 D HA 0.447 5.092 4.640 0.008 0.000 0.250 32 D C -0.384 175.812 176.300 -0.172 0.000 1.107 32 D CA -0.147 53.789 54.000 -0.105 0.000 0.885 32 D CB 0.970 41.715 40.800 -0.090 0.000 1.192 32 D HN 0.636 nan 8.370 nan 0.000 0.436 33 I N 3.611 124.057 120.570 -0.207 0.000 2.287 33 I HA 0.117 4.292 4.170 0.008 0.000 0.290 33 I C 0.279 176.187 176.117 -0.348 0.000 1.069 33 I CA -0.448 60.629 61.300 -0.372 0.000 1.237 33 I CB 0.821 38.437 38.000 -0.639 0.000 1.418 33 I HN 0.360 nan 8.210 nan 0.000 0.481 34 D N 5.661 125.912 120.400 -0.248 0.000 2.352 34 D HA 0.008 4.652 4.640 0.008 0.000 0.245 34 D C 1.383 177.572 176.300 -0.184 0.000 1.224 34 D CA -0.067 53.839 54.000 -0.156 0.000 0.879 34 D CB 1.325 42.081 40.800 -0.073 0.000 1.057 34 D HN 0.661 nan 8.370 nan 0.000 0.491 35 T N 1.181 115.600 114.554 -0.224 0.000 3.007 35 T HA -0.154 4.201 4.350 0.008 0.000 0.270 35 T C 1.180 175.739 174.700 -0.234 0.000 1.107 35 T CA 1.047 63.020 62.100 -0.212 0.000 1.118 35 T CB -0.318 68.445 68.868 -0.176 0.000 0.889 35 T HN 0.498 nan 8.240 nan 0.000 0.506 36 H N -0.119 118.964 119.070 0.020 0.000 2.539 36 H HA 0.304 4.865 4.556 0.009 0.000 0.269 36 H C 1.569 176.903 175.328 0.010 0.000 0.980 36 H CA 0.676 56.740 56.048 0.026 0.000 1.152 36 H CB 0.483 30.255 29.762 0.016 0.000 1.407 36 H HN 0.359 nan 8.280 nan 0.000 0.564 37 T N -0.939 113.651 114.554 0.059 0.000 2.955 37 T HA 0.286 4.641 4.350 0.008 0.000 0.251 37 T C 1.058 175.768 174.700 0.016 0.000 1.002 37 T CA 0.164 62.284 62.100 0.034 0.000 0.970 37 T CB 0.347 69.221 68.868 0.009 0.000 1.091 37 T HN 0.325 nan 8.240 nan 0.000 0.495 38 A N 2.189 125.009 122.820 -0.000 0.000 2.488 38 A HA 0.464 4.789 4.320 0.008 0.000 0.249 38 A C 0.215 177.825 177.584 0.043 0.000 1.083 38 A CA 0.026 52.080 52.037 0.028 0.000 0.768 38 A CB 0.152 19.182 19.000 0.051 0.000 1.017 38 A HN 0.259 nan 8.150 nan 0.000 0.496 39 K N 2.157 122.575 120.400 0.031 0.000 2.182 39 K HA 0.321 4.646 4.320 0.008 0.000 0.262 39 K C -0.987 175.604 176.600 -0.014 0.000 0.957 39 K CA -0.641 55.656 56.287 0.017 0.000 0.842 39 K CB 0.837 33.343 32.500 0.010 0.000 1.099 39 K HN 0.689 nan 8.250 nan 0.000 0.438 40 Y N 3.011 123.229 120.300 -0.135 0.000 2.620 40 Y HA -0.011 4.544 4.550 0.007 0.000 0.330 40 Y C -0.461 175.371 175.900 -0.113 0.000 1.186 40 Y CA 0.226 58.213 58.100 -0.188 0.000 1.467 40 Y CB 0.526 38.883 38.460 -0.171 0.000 1.262 40 Y HN 0.510 nan 8.280 nan 0.000 0.550 41 D N 8.624 128.541 120.400 -0.805 0.000 2.464 41 D HA 0.312 4.957 4.640 0.008 0.000 0.243 41 D C -2.235 173.542 176.300 -0.872 0.000 1.104 41 D CA -2.528 51.091 54.000 -0.634 0.000 0.883 41 D CB 1.616 42.241 40.800 -0.292 0.000 1.050 41 D HN 0.337 nan 8.370 nan 0.000 0.524 42 P HA -0.099 nan 4.420 nan 0.000 0.225 42 P C 1.188 178.352 177.300 -0.227 0.000 1.148 42 P CA 0.695 63.473 63.100 -0.537 0.000 0.779 42 P CB 0.227 31.809 31.700 -0.196 0.000 0.780 43 S N -1.422 114.158 115.700 -0.199 0.000 2.562 43 S HA 0.018 4.493 4.470 0.008 0.000 0.221 43 S C 0.725 175.285 174.600 -0.068 0.000 0.975 43 S CA -0.121 58.020 58.200 -0.099 0.000 0.918 43 S CB -1.111 62.041 63.200 -0.079 0.000 0.772 43 S HN 0.005 nan 8.310 nan 0.000 0.531 44 L N 2.120 123.288 121.223 -0.090 0.000 2.453 44 L HA 0.278 4.623 4.340 0.008 0.000 0.272 44 L C 0.523 177.403 176.870 0.018 0.000 1.182 44 L CA -0.235 54.598 54.840 -0.012 0.000 0.858 44 L CB 0.503 42.566 42.059 0.005 0.000 1.120 44 L HN 0.143 nan 8.230 nan 0.000 0.474 45 K N 3.519 123.941 120.400 0.036 0.000 2.098 45 K HA 0.342 4.667 4.320 0.008 0.000 0.244 45 K C -2.275 174.359 176.600 0.056 0.000 1.014 45 K CA -1.432 54.873 56.287 0.029 0.000 0.917 45 K CB 0.397 32.902 32.500 0.008 0.000 1.072 45 K HN 0.281 nan 8.250 nan 0.000 0.477 46 P HA -0.005 nan 4.420 nan 0.000 0.268 46 P C -1.074 176.236 177.300 0.018 0.000 1.205 46 P CA -0.356 62.772 63.100 0.046 0.000 0.771 46 P CB 0.441 32.152 31.700 0.018 0.000 0.858 47 L N 2.542 123.781 121.223 0.027 0.000 2.349 47 L HA 0.422 4.767 4.340 0.008 0.000 0.275 47 L C 0.129 176.932 176.870 -0.113 0.000 1.115 47 L CA 0.442 55.233 54.840 -0.081 0.000 0.820 47 L CB 0.751 42.733 42.059 -0.129 0.000 1.135 47 L HN 0.287 nan 8.230 nan 0.000 0.445 48 S N 4.371 119.974 115.700 -0.161 0.000 2.707 48 S HA 0.580 5.054 4.470 0.008 0.000 0.312 48 S C -1.090 173.368 174.600 -0.236 0.000 1.116 48 S CA -0.679 57.425 58.200 -0.160 0.000 1.078 48 S CB 0.782 63.912 63.200 -0.117 0.000 0.997 48 S HN 0.394 nan 8.310 nan 0.000 0.477 49 V N 5.296 125.036 119.914 -0.289 0.000 2.318 49 V HA 0.422 4.547 4.120 0.008 0.000 0.271 49 V C -0.077 175.764 176.094 -0.422 0.000 1.030 49 V CA -0.477 61.529 62.300 -0.489 0.000 0.844 49 V CB 1.066 32.521 31.823 -0.614 0.000 1.015 49 V HN 0.896 nan 8.190 nan 0.000 0.460 50 S N 5.239 120.761 115.700 -0.298 0.000 2.475 50 S HA 0.437 4.912 4.470 0.008 0.000 0.249 50 S C -0.156 174.512 174.600 0.113 0.000 1.298 50 S CA -0.376 57.766 58.200 -0.095 0.000 1.125 50 S CB 0.130 63.305 63.200 -0.042 0.000 1.054 50 S HN 0.645 nan 8.310 nan 0.000 0.484 51 Y N 1.706 121.985 120.300 -0.036 0.000 2.584 51 Y HA 0.119 4.676 4.550 0.013 0.000 0.254 51 Y C 1.935 177.826 175.900 -0.017 0.000 1.177 51 Y CA -1.381 56.699 58.100 -0.034 0.000 1.216 51 Y CB -0.185 38.249 38.460 -0.044 0.000 1.172 51 Y HN 0.606 nan 8.280 nan 0.000 0.529 52 D N -0.190 120.289 120.400 0.131 0.000 2.144 52 D HA -0.172 4.473 4.640 0.008 0.000 0.199 52 D C 0.708 177.050 176.300 0.070 0.000 0.984 52 D CA 1.277 55.321 54.000 0.075 0.000 0.834 52 D CB 0.202 41.025 40.800 0.039 0.000 0.955 52 D HN 0.215 nan 8.370 nan 0.000 0.465 53 Q N 0.453 120.298 119.800 0.075 0.000 2.217 53 Q HA 0.355 4.700 4.340 0.008 0.000 0.226 53 Q C -0.042 176.011 176.000 0.088 0.000 0.875 53 Q CA -0.215 55.629 55.803 0.068 0.000 0.974 53 Q CB 0.771 29.542 28.738 0.055 0.000 1.079 53 Q HN 0.340 nan 8.270 nan 0.000 0.463 54 A N 0.933 123.811 122.820 0.097 0.000 2.488 54 A HA 0.277 4.602 4.320 0.008 0.000 0.249 54 A C 0.089 177.823 177.584 0.250 0.000 1.083 54 A CA 0.341 52.453 52.037 0.125 0.000 0.768 54 A CB 0.296 19.291 19.000 -0.008 0.000 1.017 54 A HN 0.079 nan 8.150 nan 0.000 0.496 55 T N 2.849 117.603 114.554 0.332 0.000 2.893 55 T HA 0.428 4.783 4.350 0.008 0.000 0.324 55 T C 0.472 175.305 174.700 0.223 0.000 1.082 55 T CA -0.069 62.177 62.100 0.244 0.000 0.983 55 T CB 0.393 69.347 68.868 0.142 0.000 1.005 55 T HN 0.919 nan 8.240 nan 0.000 0.475 56 S N 3.349 119.071 115.700 0.037 0.000 2.593 56 S HA 0.427 4.902 4.470 0.008 0.000 0.269 56 S C 0.544 175.028 174.600 -0.194 0.000 1.334 56 S CA -0.641 57.289 58.200 -0.449 0.000 1.015 56 S CB 0.766 63.709 63.200 -0.428 0.000 0.912 56 S HN 0.301 nan 8.310 nan 0.000 0.541 57 L N 0.261 121.356 121.223 -0.214 0.000 2.638 57 L HA 0.543 4.888 4.340 0.008 0.000 0.195 57 L C 1.013 177.859 176.870 -0.041 0.000 1.065 57 L CA 1.074 55.862 54.840 -0.087 0.000 0.859 57 L CB -0.840 41.178 42.059 -0.067 0.000 1.269 57 L HN 0.903 nan 8.230 nan 0.000 0.484 58 R N -0.960 119.500 120.500 -0.066 0.000 2.764 58 R HA 0.595 4.940 4.340 0.008 0.000 0.270 58 R C -1.877 174.352 176.300 -0.117 0.000 1.014 58 R CA -0.563 55.514 56.100 -0.038 0.000 0.904 58 R CB 2.488 32.750 30.300 -0.063 0.000 1.236 58 R HN -0.002 nan 8.270 nan 0.000 0.466 59 I N 3.155 123.625 120.570 -0.166 0.000 2.545 59 I HA 0.464 4.638 4.170 0.008 0.000 0.292 59 I C -1.864 174.136 176.117 -0.194 0.000 1.040 59 I CA -1.123 59.994 61.300 -0.306 0.000 1.068 59 I CB 1.858 39.454 38.000 -0.674 0.000 1.251 59 I HN 0.571 nan 8.210 nan 0.000 0.424 60 L N 7.990 129.134 121.223 -0.133 0.000 2.409 60 L HA 0.521 4.865 4.340 0.008 0.000 0.272 60 L C -1.104 175.745 176.870 -0.034 0.000 0.980 60 L CA -0.270 54.520 54.840 -0.084 0.000 0.826 60 L CB 1.623 43.634 42.059 -0.080 0.000 1.268 60 L HN 0.605 nan 8.230 nan 0.000 0.407 61 N N 2.907 121.586 118.700 -0.034 0.000 2.401 61 N HA 0.101 4.846 4.740 0.008 0.000 0.255 61 N C -0.129 175.365 175.510 -0.028 0.000 1.110 61 N CA -0.076 52.976 53.050 0.004 0.000 0.949 61 N CB 0.636 39.123 38.487 0.000 0.000 1.110 61 N HN 0.786 nan 8.380 nan 0.000 0.490 62 N N 2.941 121.593 118.700 -0.079 0.000 2.268 62 N HA 0.176 4.921 4.740 0.008 0.000 0.204 62 N C 1.064 176.535 175.510 -0.065 0.000 1.124 62 N CA 0.204 53.189 53.050 -0.108 0.000 0.838 62 N CB 0.230 38.595 38.487 -0.202 0.000 0.994 62 N HN 0.633 nan 8.380 nan 0.000 0.489 63 G N 0.538 109.341 108.800 0.005 0.000 2.241 63 G HA2 -0.349 3.616 3.960 0.008 0.000 0.244 63 G HA3 -0.349 3.616 3.960 0.008 0.000 0.244 63 G C 0.754 175.805 174.900 0.251 0.000 0.998 63 G CA 0.575 45.735 45.100 0.099 0.000 0.621 63 G HN 0.711 nan 8.290 nan 0.000 0.519 64 H N -1.305 117.864 119.070 0.166 0.000 3.266 64 H HA 0.729 5.292 4.556 0.011 0.000 0.246 64 H C 0.901 176.369 175.328 0.232 0.000 0.998 64 H CA 1.101 57.334 56.048 0.307 0.000 1.152 64 H CB 0.212 30.093 29.762 0.199 0.000 1.466 64 H HN 1.367 nan 8.280 nan 0.000 0.481 65 A N 1.108 123.843 122.820 -0.141 0.000 2.594 65 A HA 0.539 4.864 4.320 0.008 0.000 0.307 65 A C -1.884 175.691 177.584 -0.013 0.000 1.203 65 A CA -0.556 51.431 52.037 -0.083 0.000 0.644 65 A CB 0.679 19.574 19.000 -0.175 0.000 1.349 65 A HN 0.238 nan 8.150 nan 0.000 0.510 66 F N 0.011 119.982 119.950 0.035 0.000 2.520 66 F HA 0.788 5.322 4.527 0.011 0.000 0.322 66 F C -0.748 175.015 175.800 -0.061 0.000 1.103 66 F CA -1.321 56.634 58.000 -0.074 0.000 0.926 66 F CB 1.231 40.150 39.000 -0.135 0.000 1.154 66 F HN 0.261 nan 8.300 nan 0.000 0.453 67 N N 2.335 121.033 118.700 -0.004 0.000 2.421 67 N HA 0.420 5.165 4.740 0.008 0.000 0.285 67 N C -1.130 174.278 175.510 -0.170 0.000 1.027 67 N CA -0.568 52.431 53.050 -0.086 0.000 0.918 67 N CB 2.326 40.757 38.487 -0.094 0.000 1.152 67 N HN 0.543 nan 8.380 nan 0.000 0.485 68 V N 2.601 122.270 119.914 -0.407 0.000 2.364 68 V HA 0.211 4.336 4.120 0.008 0.000 0.272 68 V C 0.273 176.076 176.094 -0.484 0.000 1.036 68 V CA -0.492 61.434 62.300 -0.623 0.000 0.880 68 V CB 0.518 31.627 31.823 -1.191 0.000 0.991 68 V HN 0.544 nan 8.190 nan 0.000 0.460 69 E N 4.349 124.319 120.200 -0.384 0.000 2.202 69 E HA 0.646 5.001 4.350 0.008 0.000 0.272 69 E C -1.387 174.995 176.600 -0.364 0.000 0.951 69 E CA -0.457 55.816 56.400 -0.210 0.000 0.813 69 E CB 2.001 31.624 29.700 -0.127 0.000 1.151 69 E HN 0.485 nan 8.360 nan 0.000 0.398 70 F N 0.656 120.602 119.950 -0.006 0.000 2.546 70 F HA 0.174 4.707 4.527 0.011 0.000 0.320 70 F C 0.160 175.990 175.800 0.049 0.000 1.076 70 F CA -1.123 56.896 58.000 0.032 0.000 0.928 70 F CB 1.449 40.468 39.000 0.031 0.000 1.189 70 F HN 0.344 nan 8.300 nan 0.000 0.465 71 D N 1.796 122.326 120.400 0.216 0.000 2.346 71 D HA 0.059 4.703 4.640 0.008 0.000 0.260 71 D C -0.010 176.413 176.300 0.204 0.000 1.252 71 D CA -0.102 53.997 54.000 0.165 0.000 0.895 71 D CB 0.383 41.253 40.800 0.118 0.000 1.097 71 D HN 0.488 nan 8.370 nan 0.000 0.489 72 D N 1.296 121.833 120.400 0.228 0.000 2.525 72 D HA -0.045 4.600 4.640 0.008 0.000 0.229 72 D C 0.920 177.390 176.300 0.283 0.000 1.202 72 D CA -0.158 54.009 54.000 0.278 0.000 0.828 72 D CB -0.321 40.756 40.800 0.462 0.000 1.008 72 D HN 0.247 nan 8.370 nan 0.000 0.493 73 S N -1.395 114.423 115.700 0.197 0.000 2.522 73 S HA -0.006 4.469 4.470 0.008 0.000 0.227 73 S C 0.827 175.512 174.600 0.140 0.000 0.986 73 S CA 0.129 58.431 58.200 0.170 0.000 0.929 73 S CB 0.163 63.432 63.200 0.116 0.000 0.769 73 S HN 0.295 nan 8.310 nan 0.000 0.529 74 Q N -0.347 119.523 119.800 0.117 0.000 2.605 74 Q HA 0.338 4.683 4.340 0.008 0.000 0.296 74 Q C -1.731 174.298 176.000 0.048 0.000 1.056 74 Q CA -0.812 55.036 55.803 0.075 0.000 0.778 74 Q CB 1.494 30.268 28.738 0.060 0.000 1.497 74 Q HN 0.022 nan 8.270 nan 0.000 0.443 75 D N 1.387 121.797 120.400 0.016 0.000 2.713 75 D HA 0.146 4.790 4.640 0.008 0.000 0.229 75 D C 0.386 176.692 176.300 0.009 0.000 1.136 75 D CA 0.289 54.281 54.000 -0.013 0.000 1.010 75 D CB 0.355 41.136 40.800 -0.032 0.000 1.084 75 D HN 0.547 nan 8.370 nan 0.000 0.495 76 K N 0.545 120.963 120.400 0.030 0.000 2.103 76 K HA 0.434 4.759 4.320 0.008 0.000 0.215 76 K C 1.004 177.637 176.600 0.056 0.000 1.027 76 K CA 0.792 57.108 56.287 0.048 0.000 0.953 76 K CB -0.546 31.997 32.500 0.071 0.000 0.904 76 K HN 0.292 nan 8.250 nan 0.000 0.454 77 A N 1.474 124.327 122.820 0.055 0.000 2.350 77 A HA 0.520 4.845 4.320 0.008 0.000 0.293 77 A C 0.203 177.879 177.584 0.153 0.000 1.231 77 A CA 0.141 52.239 52.037 0.102 0.000 0.883 77 A CB -0.773 18.158 19.000 -0.116 0.000 1.133 77 A HN 1.290 nan 8.150 nan 0.000 0.533 78 V N 1.121 121.145 119.914 0.183 0.000 3.001 78 V HA 0.876 5.001 4.120 0.008 0.000 0.314 78 V C -0.895 175.217 176.094 0.031 0.000 1.099 78 V CA -1.104 61.260 62.300 0.106 0.000 0.989 78 V CB 1.754 33.580 31.823 0.005 0.000 1.040 78 V HN 0.859 nan 8.190 nan 0.000 0.434 79 L N 2.695 123.866 121.223 -0.086 0.000 2.356 79 L HA 0.843 5.187 4.340 0.008 0.000 0.277 79 L C -0.392 176.356 176.870 -0.202 0.000 0.996 79 L CA 0.030 54.696 54.840 -0.289 0.000 0.822 79 L CB 1.360 43.006 42.059 -0.688 0.000 1.256 79 L HN 0.981 nan 8.230 nan 0.000 0.413 80 K N 2.998 123.283 120.400 -0.191 0.000 2.469 80 K HA 0.907 5.232 4.320 0.008 0.000 0.268 80 K C -0.218 176.293 176.600 -0.148 0.000 1.027 80 K CA -0.648 55.566 56.287 -0.121 0.000 0.893 80 K CB 1.633 34.091 32.500 -0.070 0.000 1.460 80 K HN 0.884 nan 8.250 nan 0.000 0.449 81 G N -0.000 108.739 108.800 -0.100 0.000 2.598 81 G HA2 0.086 4.051 3.960 0.008 0.000 0.244 81 G HA3 0.086 4.051 3.960 0.008 0.000 0.244 81 G C 0.544 175.376 174.900 -0.112 0.000 1.302 81 G CA 0.063 45.112 45.100 -0.084 0.000 0.903 81 G HN 1.370 nan 8.290 nan 0.000 0.575 82 G N -0.644 108.123 108.800 -0.055 0.000 2.622 82 G HA2 -0.105 3.860 3.960 0.008 0.000 0.307 82 G HA3 -0.105 3.860 3.960 0.008 0.000 0.307 82 G C -0.264 174.645 174.900 0.016 0.000 1.226 82 G CA 1.891 46.995 45.100 0.006 0.000 0.997 82 G HN 1.566 nan 8.290 nan 0.000 0.551 83 P HA 0.230 nan 4.420 nan 0.000 0.245 83 P C 0.760 178.034 177.300 -0.044 0.000 1.206 83 P CA 0.397 63.495 63.100 -0.003 0.000 0.781 83 P CB 0.030 31.737 31.700 0.012 0.000 0.994 84 L N 0.760 121.924 121.223 -0.100 0.000 2.350 84 L HA 0.312 4.656 4.340 0.008 0.000 0.275 84 L C 0.492 177.374 176.870 0.021 0.000 1.099 84 L CA -0.546 54.250 54.840 -0.073 0.000 0.808 84 L CB 0.379 42.305 42.059 -0.221 0.000 1.149 84 L HN -0.151 nan 8.230 nan 0.000 0.442 85 D N 2.041 122.498 120.400 0.096 0.000 2.373 85 D HA 0.554 5.199 4.640 0.008 0.000 0.227 85 D C 0.371 176.725 176.300 0.090 0.000 1.091 85 D CA 0.511 54.553 54.000 0.071 0.000 0.840 85 D CB 1.060 41.888 40.800 0.046 0.000 1.060 85 D HN 0.746 nan 8.370 nan 0.000 0.502 86 G N 2.681 111.499 108.800 0.030 0.000 2.545 86 G HA2 -0.116 3.848 3.960 0.008 0.000 0.216 86 G HA3 -0.116 3.848 3.960 0.008 0.000 0.216 86 G C -0.507 174.405 174.900 0.020 0.000 1.314 86 G CA -0.253 44.829 45.100 -0.030 0.000 0.906 86 G HN 0.654 nan 8.290 nan 0.000 0.563 87 T N 0.863 115.373 114.554 -0.074 0.000 2.792 87 T HA 0.638 4.992 4.350 0.008 0.000 0.280 87 T C -1.289 173.315 174.700 -0.159 0.000 0.990 87 T CA -0.051 62.011 62.100 -0.063 0.000 0.960 87 T CB 1.292 70.083 68.868 -0.128 0.000 0.939 87 T HN 0.532 nan 8.240 nan 0.000 0.439 88 Y N 1.438 121.615 120.300 -0.205 0.000 2.350 88 Y HA 0.519 5.073 4.550 0.007 0.000 0.338 88 Y C 0.538 176.314 175.900 -0.206 0.000 0.961 88 Y CA -1.247 56.719 58.100 -0.224 0.000 1.100 88 Y CB 1.355 39.726 38.460 -0.148 0.000 1.179 88 Y HN 0.417 nan 8.280 nan 0.000 0.454 89 R N 2.597 122.913 120.500 -0.308 0.000 2.297 89 R HA 0.426 4.771 4.340 0.008 0.000 0.308 89 R C -0.903 175.373 176.300 -0.040 0.000 1.029 89 R CA -0.949 54.982 56.100 -0.282 0.000 0.929 89 R CB 0.699 30.573 30.300 -0.709 0.000 1.046 89 R HN 0.686 nan 8.270 nan 0.000 0.461 90 L N 5.431 126.690 121.223 0.059 0.000 2.410 90 L HA 0.130 4.475 4.340 0.008 0.000 0.273 90 L C 0.416 177.288 176.870 0.002 0.000 1.152 90 L CA 0.819 55.575 54.840 -0.139 0.000 0.855 90 L CB 0.803 42.624 42.059 -0.397 0.000 1.129 90 L HN 0.844 nan 8.230 nan 0.000 0.463 91 I N 2.289 122.917 120.570 0.097 0.000 4.124 91 I HA 0.198 4.373 4.170 0.008 0.000 0.311 91 I C -0.363 175.893 176.117 0.232 0.000 1.259 91 I CA 0.010 61.457 61.300 0.245 0.000 1.315 91 I CB 0.278 38.470 38.000 0.319 0.000 1.223 91 I HN 0.893 nan 8.210 nan 0.000 0.441 92 Q N 0.530 120.435 119.800 0.175 0.000 2.687 92 Q HA 0.410 4.755 4.340 0.008 0.000 0.295 92 Q C -1.265 174.859 176.000 0.207 0.000 0.920 92 Q CA -0.819 55.113 55.803 0.215 0.000 0.766 92 Q CB 1.396 30.186 28.738 0.087 0.000 1.467 92 Q HN 0.156 nan 8.270 nan 0.000 0.415 93 F N -1.501 118.568 119.950 0.198 0.000 2.620 93 F HA 0.927 5.439 4.527 -0.024 0.000 0.320 93 F C -0.678 175.120 175.800 -0.004 0.000 1.069 93 F CA -0.648 57.361 58.000 0.015 0.000 0.953 93 F CB 1.904 40.871 39.000 -0.055 0.000 1.322 93 F HN 0.890 nan 8.300 nan 0.000 0.479 94 H N -1.018 118.111 119.070 0.099 0.000 2.918 94 H HA 0.607 5.166 4.556 0.006 0.000 0.303 94 H C -2.322 172.794 175.328 -0.353 0.000 1.380 94 H CA -1.144 54.804 56.048 -0.166 0.000 1.134 94 H CB 1.595 31.265 29.762 -0.152 0.000 1.842 94 H HN 0.649 nan 8.280 nan 0.000 0.533 95 F N -0.065 119.801 119.950 -0.140 0.000 2.611 95 F HA 0.485 5.008 4.527 -0.007 0.000 0.324 95 F C 0.240 176.044 175.800 0.006 0.000 1.061 95 F CA -0.691 57.323 58.000 0.024 0.000 0.954 95 F CB 1.792 40.902 39.000 0.184 0.000 1.301 95 F HN 0.408 nan 8.300 nan 0.000 0.482 96 H N -0.020 119.380 119.070 0.549 0.000 2.538 96 H HA 0.421 4.983 4.556 0.011 0.000 0.353 96 H C -1.409 174.269 175.328 0.583 0.000 1.109 96 H CA -0.921 55.364 56.048 0.396 0.000 1.192 96 H CB 2.163 32.112 29.762 0.312 0.000 1.555 96 H HN 0.829 nan 8.280 nan 0.000 0.518 97 W N 1.095 122.647 121.300 0.420 0.000 3.018 97 W HA 0.668 5.339 4.660 0.019 0.000 0.352 97 W C -0.865 175.858 176.519 0.340 0.000 1.230 97 W CA -1.311 56.241 57.345 0.344 0.000 1.162 97 W CB 0.540 30.233 29.460 0.388 0.000 1.483 97 W HN 0.715 nan 8.180 nan 0.000 0.584 98 G N -0.292 108.784 108.800 0.460 0.000 2.820 98 G HA2 0.440 4.405 3.960 0.008 0.000 0.291 98 G HA3 0.440 4.405 3.960 0.008 0.000 0.291 98 G C 0.153 175.269 174.900 0.359 0.000 1.323 98 G CA -0.445 44.879 45.100 0.373 0.000 1.055 98 G HN 0.887 nan 8.290 nan 0.000 0.520 99 S N -1.479 114.392 115.700 0.285 0.000 2.501 99 S HA 0.308 4.783 4.470 0.008 0.000 0.220 99 S C 0.679 175.382 174.600 0.172 0.000 0.997 99 S CA 0.100 58.433 58.200 0.222 0.000 0.919 99 S CB -0.184 63.126 63.200 0.182 0.000 0.778 99 S HN 0.291 nan 8.310 nan 0.000 0.523 100 L N 0.551 121.869 121.223 0.159 0.000 2.415 100 L HA 0.431 4.776 4.340 0.008 0.000 0.256 100 L C -0.274 176.647 176.870 0.086 0.000 1.010 100 L CA -0.816 54.086 54.840 0.104 0.000 0.826 100 L CB 1.876 43.985 42.059 0.084 0.000 1.405 100 L HN -0.154 nan 8.230 nan 0.000 0.410 101 D N 1.039 121.470 120.400 0.052 0.000 2.310 101 D HA -0.066 4.579 4.640 0.008 0.000 0.212 101 D C 1.643 177.947 176.300 0.007 0.000 0.965 101 D CA 1.080 55.101 54.000 0.035 0.000 0.879 101 D CB 0.151 40.961 40.800 0.016 0.000 0.921 101 D HN 0.772 nan 8.370 nan 0.000 0.510 102 G N -0.204 108.595 108.800 -0.002 0.000 2.920 102 G HA2 0.008 3.973 3.960 0.008 0.000 0.208 102 G HA3 0.008 3.973 3.960 0.008 0.000 0.208 102 G C 0.418 175.267 174.900 -0.085 0.000 1.159 102 G CA -0.017 45.056 45.100 -0.045 0.000 0.784 102 G HN 0.361 nan 8.290 nan 0.000 0.535 103 Q N -3.652 116.104 119.800 -0.074 0.000 2.630 103 Q HA 0.586 4.931 4.340 0.008 0.000 0.295 103 Q C 0.114 175.970 176.000 -0.240 0.000 0.944 103 Q CA -0.542 55.121 55.803 -0.233 0.000 0.766 103 Q CB 1.368 30.013 28.738 -0.155 0.000 1.471 103 Q HN 0.428 nan 8.270 nan 0.000 0.416 104 G N 0.339 108.731 108.800 -0.681 0.000 2.813 104 G HA2 -0.183 3.782 3.960 0.008 0.000 0.194 104 G HA3 -0.183 3.782 3.960 0.008 0.000 0.194 104 G C 0.126 174.854 174.900 -0.286 0.000 1.010 104 G CA 0.078 44.911 45.100 -0.446 0.000 0.771 104 G HN 1.139 nan 8.290 nan 0.000 0.485 105 S N 0.223 115.804 115.700 -0.197 0.000 2.614 105 S HA 0.649 5.124 4.470 0.008 0.000 0.265 105 S C 0.852 175.454 174.600 0.003 0.000 1.303 105 S CA 0.549 58.811 58.200 0.104 0.000 1.000 105 S CB 2.068 65.490 63.200 0.369 0.000 0.935 105 S HN 0.346 nan 8.310 nan 0.000 0.551 106 E N 0.456 120.757 120.200 0.168 0.000 2.075 106 E HA 0.059 4.413 4.350 0.008 0.000 0.193 106 E C -0.102 176.489 176.600 -0.015 0.000 0.950 106 E CA 0.263 56.712 56.400 0.081 0.000 0.859 106 E CB -0.347 29.338 29.700 -0.024 0.000 0.846 106 E HN 0.771 nan 8.360 nan 0.000 0.467 107 H N 0.946 120.125 119.070 0.183 0.000 2.929 107 H HA 0.051 4.611 4.556 0.007 0.000 0.358 107 H C 0.194 175.674 175.328 0.254 0.000 1.111 107 H CA 0.740 56.908 56.048 0.200 0.000 1.409 107 H CB 0.571 30.496 29.762 0.271 0.000 1.373 107 H HN 0.105 nan 8.280 nan 0.000 0.610 108 T N -1.326 113.348 114.554 0.200 0.000 2.916 108 T HA 0.641 4.995 4.350 0.008 0.000 0.292 108 T C -0.815 173.867 174.700 -0.030 0.000 1.064 108 T CA -1.042 61.078 62.100 0.033 0.000 1.011 108 T CB 1.336 70.174 68.868 -0.051 0.000 1.152 108 T HN 0.286 nan 8.240 nan 0.000 0.510 109 V N 2.140 121.978 119.914 -0.125 0.000 2.409 109 V HA 0.346 4.470 4.120 0.008 0.000 0.290 109 V C -0.654 175.356 176.094 -0.139 0.000 1.017 109 V CA -0.681 61.524 62.300 -0.159 0.000 0.841 109 V CB 0.905 32.678 31.823 -0.082 0.000 1.003 109 V HN 1.112 nan 8.190 nan 0.000 0.426 110 D N 5.014 125.332 120.400 -0.137 0.000 2.701 110 D HA -0.183 4.462 4.640 0.008 0.000 0.235 110 D C 1.052 177.303 176.300 -0.081 0.000 1.155 110 D CA 0.972 54.923 54.000 -0.081 0.000 0.649 110 D CB -0.402 40.377 40.800 -0.034 0.000 1.050 110 D HN 0.793 nan 8.370 nan 0.000 0.425 111 K N -2.735 117.609 120.400 -0.095 0.000 3.553 111 K HA -0.252 4.073 4.320 0.008 0.000 0.303 111 K C 0.551 177.073 176.600 -0.129 0.000 1.327 111 K CA 1.258 57.490 56.287 -0.091 0.000 0.983 111 K CB -1.430 31.031 32.500 -0.065 0.000 1.275 111 K HN 0.601 nan 8.250 nan 0.000 0.453 112 K N 2.438 122.733 120.400 -0.176 0.000 2.379 112 K HA 0.117 4.442 4.320 0.008 0.000 0.284 112 K C -0.451 175.943 176.600 -0.342 0.000 1.044 112 K CA 0.155 56.276 56.287 -0.278 0.000 0.974 112 K CB 0.472 32.754 32.500 -0.363 0.000 0.962 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.638 123.835 120.400 -0.337 0.000 2.183 113 K HA 0.177 4.501 4.320 0.008 0.000 0.274 113 K C -0.879 175.492 176.600 -0.381 0.000 1.009 113 K CA -0.571 55.528 56.287 -0.313 0.000 0.888 113 K CB 0.846 33.161 32.500 -0.308 0.000 1.078 113 K HN 0.386 nan 8.250 nan 0.000 0.459 114 Y N 0.101 120.279 120.300 -0.204 0.000 2.392 114 Y HA 0.160 4.716 4.550 0.009 0.000 0.323 114 Y C 1.454 177.329 175.900 -0.042 0.000 1.291 114 Y CA -0.134 57.905 58.100 -0.102 0.000 1.345 114 Y CB 0.996 39.436 38.460 -0.033 0.000 1.320 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.876 123.812 122.820 0.193 0.000 2.015 115 A HA 0.356 4.681 4.320 0.008 0.000 0.219 115 A C 0.791 178.508 177.584 0.223 0.000 1.163 115 A CA 1.580 53.701 52.037 0.140 0.000 0.646 115 A CB -0.540 18.526 19.000 0.110 0.000 0.806 115 A HN 0.751 nan 8.150 nan 0.000 0.448 116 A N -1.717 121.287 122.820 0.307 0.000 2.564 116 A HA 0.666 4.991 4.320 0.008 0.000 0.291 116 A C -1.029 176.821 177.584 0.443 0.000 1.102 116 A CA -0.194 52.096 52.037 0.422 0.000 0.660 116 A CB 0.746 20.032 19.000 0.478 0.000 1.283 116 A HN 0.233 nan 8.150 nan 0.000 0.430 117 E N 0.001 120.483 120.200 0.469 0.000 2.304 117 E HA 0.497 4.851 4.350 0.008 0.000 0.277 117 E C -2.055 174.640 176.600 0.159 0.000 0.898 117 E CA -0.652 55.929 56.400 0.302 0.000 0.764 117 E CB 1.753 31.607 29.700 0.257 0.000 1.216 117 E HN 0.805 nan 8.360 nan 0.000 0.419 118 L N 4.650 125.884 121.223 0.017 0.000 2.289 118 L HA 0.425 4.770 4.340 0.008 0.000 0.285 118 L C -1.477 175.289 176.870 -0.174 0.000 1.049 118 L CA -0.055 54.590 54.840 -0.325 0.000 0.804 118 L CB 0.915 42.782 42.059 -0.319 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.598 124.490 119.070 -0.295 0.000 2.638 119 H HA 0.448 5.009 4.556 0.008 0.000 0.317 119 H C -1.005 174.200 175.328 -0.204 0.000 1.006 119 H CA -0.859 55.080 56.048 -0.182 0.000 1.222 119 H CB 1.311 30.931 29.762 -0.235 0.000 1.419 119 H HN 0.511 nan 8.280 nan 0.000 0.489 120 L N 4.693 125.955 121.223 0.065 0.000 2.255 120 L HA 0.247 4.592 4.340 0.008 0.000 0.289 120 L C -0.367 176.452 176.870 -0.084 0.000 1.046 120 L CA -0.604 54.251 54.840 0.024 0.000 0.816 120 L CB 1.012 43.139 42.059 0.113 0.000 1.197 120 L HN 0.353 nan 8.230 nan 0.000 0.427 121 V N 2.978 122.814 119.914 -0.131 0.000 2.439 121 V HA 0.377 4.502 4.120 0.008 0.000 0.282 121 V C -0.489 175.513 176.094 -0.153 0.000 1.039 121 V CA -0.606 61.681 62.300 -0.020 0.000 0.913 121 V CB 1.086 33.016 31.823 0.179 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.460 122 H N 3.296 122.474 119.070 0.181 0.000 2.768 122 H HA 0.634 5.195 4.556 0.009 0.000 0.371 122 H C -0.785 174.779 175.328 0.393 0.000 1.151 122 H CA -0.680 55.506 56.048 0.230 0.000 1.165 122 H CB 1.566 31.395 29.762 0.113 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 1.204 122.727 121.300 0.372 0.000 2.761 123 W HA 0.438 5.101 4.660 0.004 0.000 0.340 123 W C -0.781 175.763 176.519 0.042 0.000 1.072 123 W CA -0.923 56.558 57.345 0.226 0.000 1.215 123 W CB 1.008 30.576 29.460 0.180 0.000 1.420 123 W HN 0.463 nan 8.180 nan 0.000 0.519 124 N N 3.013 121.684 118.700 -0.050 0.000 2.416 124 N HA 0.031 4.776 4.740 0.008 0.000 0.265 124 N C 0.483 175.806 175.510 -0.312 0.000 1.195 124 N CA 0.434 53.083 53.050 -0.669 0.000 0.943 124 N CB 0.787 38.887 38.487 -0.645 0.000 1.115 124 N HN 0.530 nan 8.380 nan 0.000 0.481 128 Y N 1.676 122.013 120.300 0.062 0.000 2.458 128 Y HA 0.363 4.917 4.550 0.007 0.000 0.256 128 Y C 1.821 177.789 175.900 0.113 0.000 1.159 128 Y CA 0.443 58.582 58.100 0.066 0.000 1.261 128 Y CB 1.088 39.569 38.460 0.036 0.000 1.119 128 Y HN 0.450 nan 8.280 nan 0.000 0.524 129 G N 0.666 109.659 108.800 0.322 0.000 2.550 129 G HA2 -0.355 3.610 3.960 0.008 0.000 0.233 129 G HA3 -0.355 3.610 3.960 0.008 0.000 0.233 129 G C -0.015 175.015 174.900 0.215 0.000 1.170 129 G CA 0.727 45.988 45.100 0.269 0.000 0.693 129 G HN 0.506 nan 8.290 nan 0.000 0.512 130 D N -1.835 118.547 120.400 -0.030 0.000 2.579 130 D HA 0.603 5.248 4.640 0.008 0.000 0.257 130 D C 0.636 176.542 176.300 -0.656 0.000 1.176 130 D CA -0.443 53.264 54.000 -0.489 0.000 0.914 130 D CB 0.168 40.822 40.800 -0.244 0.000 1.431 130 D HN 0.183 nan 8.370 nan 0.000 0.454 131 F N 0.874 120.161 119.950 -1.105 0.000 2.095 131 F HA 0.038 4.572 4.527 0.011 0.000 0.298 131 F C 2.201 177.802 175.800 -0.331 0.000 1.104 131 F CA 2.464 59.983 58.000 -0.802 0.000 1.232 131 F CB -0.392 38.177 39.000 -0.719 0.000 0.987 131 F HN 0.525 nan 8.300 nan 0.000 0.475 132 G N 0.298 109.037 108.800 -0.101 0.000 2.440 132 G HA2 -0.244 3.721 3.960 0.008 0.000 0.218 132 G HA3 -0.244 3.721 3.960 0.008 0.000 0.218 132 G C 1.760 176.570 174.900 -0.150 0.000 1.154 132 G CA 0.724 45.785 45.100 -0.065 0.000 0.767 132 G HN 0.171 nan 8.290 nan 0.000 0.552 133 K N 0.900 121.212 120.400 -0.147 0.000 2.097 133 K HA 0.123 4.447 4.320 0.008 0.000 0.205 133 K C 2.872 179.331 176.600 -0.234 0.000 1.050 133 K CA 1.073 57.278 56.287 -0.137 0.000 0.938 133 K CB -0.794 31.680 32.500 -0.043 0.000 0.718 133 K HN 0.255 nan 8.250 nan 0.000 0.442 134 A N 1.329 124.017 122.820 -0.219 0.000 1.972 134 A HA -0.119 4.206 4.320 0.008 0.000 0.219 134 A C 2.002 179.376 177.584 -0.350 0.000 1.169 134 A CA 1.764 53.662 52.037 -0.232 0.000 0.635 134 A CB -0.640 18.362 19.000 0.002 0.000 0.810 134 A HN 0.165 nan 8.150 nan 0.000 0.446 135 V N -2.889 116.782 119.914 -0.406 0.000 3.602 135 V HA 0.104 4.229 4.120 0.008 0.000 0.289 135 V C 0.862 176.831 176.094 -0.210 0.000 1.265 135 V CA 0.958 63.070 62.300 -0.314 0.000 1.202 135 V CB -0.901 30.720 31.823 -0.337 0.000 1.012 135 V HN 0.576 nan 8.190 nan 0.000 0.431 136 Q N 0.337 119.992 119.800 -0.241 0.000 2.172 136 Q HA 0.336 4.681 4.340 0.008 0.000 0.217 136 Q C -0.270 175.589 176.000 -0.235 0.000 0.832 136 Q CA -0.072 55.616 55.803 -0.192 0.000 1.010 136 Q CB 0.637 29.277 28.738 -0.164 0.000 1.133 136 Q HN 0.679 nan 8.270 nan 0.000 0.489 137 Q N 0.145 119.766 119.800 -0.298 0.000 2.394 137 Q HA 0.262 4.607 4.340 0.008 0.000 0.273 137 Q C -2.154 173.760 176.000 -0.143 0.000 1.089 137 Q CA -2.116 53.500 55.803 -0.312 0.000 0.812 137 Q CB 1.534 29.847 28.738 -0.709 0.000 1.353 137 Q HN -0.104 nan 8.270 nan 0.000 0.438 138 P HA -0.083 nan 4.420 nan 0.000 0.233 138 P C -0.059 177.265 177.300 0.040 0.000 1.167 138 P CA 1.003 64.102 63.100 -0.002 0.000 0.770 138 P CB 0.371 32.081 31.700 0.017 0.000 0.837 139 D N -1.406 119.044 120.400 0.084 0.000 2.788 139 D HA 0.168 4.812 4.640 0.008 0.000 0.289 139 D C 1.425 177.883 176.300 0.264 0.000 1.340 139 D CA -0.606 53.500 54.000 0.177 0.000 0.831 139 D CB -0.819 40.107 40.800 0.210 0.000 1.103 139 D HN -0.008 nan 8.370 nan 0.000 0.476 140 G N 0.010 108.892 108.800 0.136 0.000 2.551 140 G HA2 0.224 4.189 3.960 0.008 0.000 0.216 140 G HA3 0.224 4.189 3.960 0.008 0.000 0.216 140 G C 0.526 175.556 174.900 0.216 0.000 1.137 140 G CA 0.193 45.380 45.100 0.144 0.000 0.798 140 G HN 0.287 nan 8.290 nan 0.000 0.536 141 L N -0.499 120.854 121.223 0.216 0.000 2.350 141 L HA 0.772 5.117 4.340 0.008 0.000 0.260 141 L C -0.758 176.179 176.870 0.112 0.000 1.015 141 L CA -1.219 53.762 54.840 0.234 0.000 0.821 141 L CB 2.492 44.580 42.059 0.049 0.000 1.370 141 L HN -0.006 nan 8.230 nan 0.000 0.416 142 A N 1.470 124.293 122.820 0.004 0.000 2.381 142 A HA 0.780 5.105 4.320 0.008 0.000 0.299 142 A C -1.264 176.185 177.584 -0.224 0.000 1.049 142 A CA -0.455 51.370 52.037 -0.354 0.000 0.715 142 A CB 1.759 20.288 19.000 -0.784 0.000 1.222 142 A HN 0.324 nan 8.150 nan 0.000 0.428 143 V N 3.089 122.700 119.914 -0.505 0.000 2.448 143 V HA 0.400 4.525 4.120 0.008 0.000 0.295 143 V C -0.585 175.338 176.094 -0.284 0.000 1.025 143 V CA -0.552 61.470 62.300 -0.463 0.000 0.859 143 V CB 1.453 32.603 31.823 -1.121 0.000 0.988 143 V HN 0.823 nan 8.190 nan 0.000 0.431 144 L N 5.152 126.368 121.223 -0.012 0.000 2.260 144 L HA 0.783 5.128 4.340 0.008 0.000 0.289 144 L C 0.539 177.491 176.870 0.135 0.000 1.057 144 L CA 0.454 55.312 54.840 0.031 0.000 0.811 144 L CB 0.649 42.751 42.059 0.071 0.000 1.184 144 L HN 0.720 nan 8.230 nan 0.000 0.429 145 G N 6.189 115.099 108.800 0.183 0.000 2.415 145 G HA2 0.671 4.636 3.960 0.008 0.000 0.327 145 G HA3 0.671 4.636 3.960 0.008 0.000 0.327 145 G C -1.064 173.812 174.900 -0.040 0.000 1.182 145 G CA -0.460 44.789 45.100 0.248 0.000 0.924 145 G HN 0.585 nan 8.290 nan 0.000 0.470 146 I N 1.407 121.925 120.570 -0.087 0.000 2.499 146 I HA 0.302 4.477 4.170 0.008 0.000 0.288 146 I C -0.854 175.169 176.117 -0.155 0.000 1.048 146 I CA -0.654 60.556 61.300 -0.150 0.000 1.062 146 I CB 2.129 40.108 38.000 -0.034 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.828 125.747 119.950 -0.053 0.000 2.418 147 F HA 0.341 4.873 4.527 0.008 0.000 0.341 147 F C 0.019 175.763 175.800 -0.093 0.000 1.120 147 F CA -0.280 57.603 58.000 -0.196 0.000 1.232 147 F CB 0.545 39.045 39.000 -0.833 0.000 1.175 147 F HN 0.158 nan 8.300 nan 0.000 0.569 148 L N 3.335 124.706 121.223 0.245 0.000 2.313 148 L HA 0.442 4.787 4.340 0.008 0.000 0.283 148 L C -0.338 176.678 176.870 0.244 0.000 1.013 148 L CA -0.612 54.355 54.840 0.211 0.000 0.816 148 L CB 1.559 43.751 42.059 0.222 0.000 1.236 148 L HN 0.615 nan 8.230 nan 0.000 0.419 149 K N 1.947 122.466 120.400 0.199 0.000 2.281 149 K HA 0.840 5.164 4.320 0.008 0.000 0.242 149 K C -1.272 175.384 176.600 0.092 0.000 0.971 149 K CA -0.905 55.503 56.287 0.202 0.000 0.834 149 K CB 1.886 34.534 32.500 0.247 0.000 1.181 149 K HN 0.154 nan 8.250 nan 0.000 0.435 150 V N 1.625 121.574 119.914 0.058 0.000 2.465 150 V HA 0.613 4.737 4.120 0.008 0.000 0.279 150 V C 0.465 176.568 176.094 0.015 0.000 1.045 150 V CA 0.489 62.797 62.300 0.014 0.000 0.938 150 V CB 0.471 32.291 31.823 -0.005 0.000 0.986 150 V HN 1.098 nan 8.190 nan 0.000 0.467 151 G N 3.264 112.068 108.800 0.006 0.000 3.218 151 G HA2 0.221 4.186 3.960 0.008 0.000 0.143 151 G HA3 0.221 4.186 3.960 0.008 0.000 0.143 151 G C -0.223 174.676 174.900 -0.001 0.000 1.220 151 G CA -0.027 45.078 45.100 0.007 0.000 1.382 151 G HN 0.582 nan 8.290 nan 0.000 0.682 152 S N 0.913 116.616 115.700 0.005 0.000 2.585 152 S HA 0.583 5.058 4.470 0.008 0.000 0.273 152 S C 0.656 175.255 174.600 -0.001 0.000 1.339 152 S CA 0.184 58.386 58.200 0.002 0.000 1.028 152 S CB 1.326 64.531 63.200 0.008 0.000 0.906 152 S HN 1.236 nan 8.310 nan 0.000 0.528 153 A N 1.511 124.329 122.820 -0.004 0.000 2.445 153 A HA 0.377 4.702 4.320 0.008 0.000 0.242 153 A C 0.232 177.823 177.584 0.013 0.000 1.075 153 A CA -0.177 51.857 52.037 -0.005 0.000 0.777 153 A CB -0.020 18.977 19.000 -0.004 0.000 1.013 153 A HN 0.626 nan 8.150 nan 0.000 0.493 154 K N 2.751 123.163 120.400 0.020 0.000 2.299 154 K HA 0.443 4.768 4.320 0.008 0.000 0.268 154 K C -2.267 174.373 176.600 0.067 0.000 1.075 154 K CA -2.038 54.279 56.287 0.049 0.000 0.936 154 K CB 1.059 33.601 32.500 0.069 0.000 1.228 154 K HN 0.293 nan 8.250 nan 0.000 0.454 155 P HA -0.098 nan 4.420 nan 0.000 0.216 155 P C 0.906 178.272 177.300 0.110 0.000 1.150 155 P CA 1.028 64.169 63.100 0.068 0.000 0.837 155 P CB 0.273 32.001 31.700 0.048 0.000 0.786 156 G N -0.681 108.191 108.800 0.121 0.000 2.559 156 G HA2 -0.187 3.778 3.960 0.008 0.000 0.216 156 G HA3 -0.187 3.778 3.960 0.008 0.000 0.216 156 G C 1.267 176.375 174.900 0.346 0.000 1.126 156 G CA 0.214 45.415 45.100 0.167 0.000 0.778 156 G HN 0.241 nan 8.290 nan 0.000 0.543 157 L N -0.445 120.947 121.223 0.282 0.000 2.513 157 L HA 0.326 4.671 4.340 0.008 0.000 0.222 157 L C 2.444 179.468 176.870 0.256 0.000 1.096 157 L CA 0.924 55.956 54.840 0.322 0.000 0.857 157 L CB 0.155 42.336 42.059 0.203 0.000 1.026 157 L HN 0.187 nan 8.230 nan 0.000 0.469 158 Q N 0.603 120.521 119.800 0.197 0.000 2.167 158 Q HA -0.151 4.194 4.340 0.008 0.000 0.202 158 Q C 2.269 178.368 176.000 0.164 0.000 0.970 158 Q CA 2.407 58.289 55.803 0.133 0.000 0.855 158 Q CB -0.168 28.623 28.738 0.090 0.000 0.911 158 Q HN 0.469 nan 8.270 nan 0.000 0.438 159 K N -0.473 120.080 120.400 0.255 0.000 2.152 159 K HA -0.075 4.250 4.320 0.008 0.000 0.206 159 K C 2.066 178.854 176.600 0.313 0.000 1.048 159 K CA 1.572 58.025 56.287 0.276 0.000 0.933 159 K CB -1.172 31.530 32.500 0.336 0.000 0.721 159 K HN 0.188 nan 8.250 nan 0.000 0.447 160 V N 1.322 121.391 119.914 0.258 0.000 2.270 160 V HA -0.222 3.903 4.120 0.008 0.000 0.245 160 V C 2.692 178.722 176.094 -0.106 0.000 1.043 160 V CA 1.887 64.202 62.300 0.025 0.000 1.014 160 V CB -0.093 31.766 31.823 0.060 0.000 0.645 160 V HN 0.582 nan 8.190 nan 0.000 0.447 161 V N -1.779 118.133 119.914 -0.003 0.000 2.626 161 V HA -0.178 3.946 4.120 0.008 0.000 0.252 161 V C 1.949 177.995 176.094 -0.079 0.000 1.067 161 V CA 2.189 64.455 62.300 -0.057 0.000 1.081 161 V CB -0.843 30.974 31.823 -0.010 0.000 0.686 161 V HN 0.444 nan 8.190 nan 0.000 0.468 162 D N 0.125 120.514 120.400 -0.018 0.000 2.312 162 D HA -0.015 4.630 4.640 0.008 0.000 0.211 162 D C 1.957 178.234 176.300 -0.038 0.000 0.964 162 D CA 1.274 55.265 54.000 -0.015 0.000 0.877 162 D CB 0.591 41.408 40.800 0.028 0.000 0.924 162 D HN 0.459 nan 8.370 nan 0.000 0.515 163 V N 0.471 120.345 119.914 -0.066 0.000 3.608 163 V HA 0.028 4.153 4.120 0.008 0.000 0.269 163 V C 1.974 177.937 176.094 -0.220 0.000 1.245 163 V CA 0.315 62.554 62.300 -0.102 0.000 1.138 163 V CB -0.157 31.630 31.823 -0.061 0.000 0.841 163 V HN 0.127 nan 8.190 nan 0.000 0.451 164 L N 0.567 121.618 121.223 -0.286 0.000 2.191 164 L HA -0.113 4.232 4.340 0.008 0.000 0.212 164 L C 2.599 179.345 176.870 -0.207 0.000 1.103 164 L CA 1.972 56.604 54.840 -0.347 0.000 0.769 164 L CB -1.119 40.710 42.059 -0.382 0.000 0.908 164 L HN 0.580 nan 8.230 nan 0.000 0.438 165 D N -0.466 119.851 120.400 -0.139 0.000 2.264 165 D HA -0.143 4.502 4.640 0.008 0.000 0.208 165 D C 2.126 178.376 176.300 -0.083 0.000 0.966 165 D CA 1.283 55.229 54.000 -0.091 0.000 0.864 165 D CB -0.261 40.501 40.800 -0.063 0.000 0.933 165 D HN 0.518 nan 8.370 nan 0.000 0.499 166 S N -0.611 115.031 115.700 -0.097 0.000 2.575 166 S HA 0.240 4.714 4.470 0.008 0.000 0.215 166 S C 1.057 175.604 174.600 -0.090 0.000 0.966 166 S CA 0.339 58.493 58.200 -0.077 0.000 0.911 166 S CB -0.591 62.571 63.200 -0.063 0.000 0.780 166 S HN 0.929 nan 8.310 nan 0.000 0.514 167 I N -2.025 118.471 120.570 -0.123 0.000 2.979 167 I HA 0.539 4.714 4.170 0.008 0.000 0.337 167 I C 0.889 176.949 176.117 -0.095 0.000 1.453 167 I CA -0.805 60.426 61.300 -0.116 0.000 0.891 167 I CB 0.612 38.513 38.000 -0.165 0.000 1.887 167 I HN -0.072 nan 8.210 nan 0.000 0.546 168 K N 1.676 122.034 120.400 -0.069 0.000 2.057 168 K HA -0.034 4.291 4.320 0.008 0.000 0.207 168 K C 0.824 177.410 176.600 -0.022 0.000 1.049 168 K CA 1.930 58.188 56.287 -0.049 0.000 0.931 168 K CB 0.094 32.574 32.500 -0.034 0.000 0.714 168 K HN 0.721 nan 8.250 nan 0.000 0.440 169 T N -1.611 112.933 114.554 -0.016 0.000 2.950 169 T HA 0.248 4.603 4.350 0.008 0.000 0.288 169 T C -0.659 174.045 174.700 0.007 0.000 1.035 169 T CA -1.123 60.981 62.100 0.006 0.000 1.028 169 T CB 1.658 70.531 68.868 0.007 0.000 1.109 169 T HN 0.106 nan 8.240 nan 0.000 0.514 170 K N 0.142 120.558 120.400 0.027 0.000 2.530 170 K HA 0.269 4.593 4.320 0.008 0.000 0.280 170 K C 1.436 178.038 176.600 0.003 0.000 1.004 170 K CA 1.397 57.698 56.287 0.024 0.000 1.071 170 K CB -0.706 31.816 32.500 0.037 0.000 0.876 170 K HN 1.135 nan 8.250 nan 0.000 0.487 171 G N 0.910 109.705 108.800 -0.008 0.000 2.217 171 G HA2 -0.307 3.658 3.960 0.008 0.000 0.246 171 G HA3 -0.307 3.658 3.960 0.008 0.000 0.246 171 G C 0.145 175.031 174.900 -0.024 0.000 0.990 171 G CA 0.449 45.540 45.100 -0.016 0.000 0.627 171 G HN 0.893 nan 8.290 nan 0.000 0.522 172 K N 0.330 120.714 120.400 -0.027 0.000 2.218 172 K HA 0.834 5.159 4.320 0.008 0.000 0.276 172 K C 0.597 177.165 176.600 -0.054 0.000 1.022 172 K CA 0.658 56.922 56.287 -0.038 0.000 0.946 172 K CB 0.982 33.458 32.500 -0.040 0.000 1.000 172 K HN 1.922 nan 8.250 nan 0.000 0.468 173 S N -1.157 114.510 115.700 -0.055 0.000 2.661 173 S HA 0.896 5.370 4.470 0.008 0.000 0.285 173 S C -0.613 173.947 174.600 -0.066 0.000 1.138 173 S CA -0.199 57.958 58.200 -0.070 0.000 0.855 173 S CB 1.923 65.087 63.200 -0.060 0.000 1.136 173 S HN 1.848 nan 8.310 nan 0.000 0.484 174 A N 0.764 123.539 122.820 -0.074 0.000 2.539 174 A HA 0.697 5.022 4.320 0.008 0.000 0.296 174 A C -1.283 176.302 177.584 0.003 0.000 1.073 174 A CA -0.826 51.189 52.037 -0.037 0.000 0.700 174 A CB 0.885 19.860 19.000 -0.042 0.000 1.296 174 A HN 0.796 nan 8.150 nan 0.000 0.405 175 D N 0.065 120.481 120.400 0.027 0.000 2.449 175 D HA 0.305 4.950 4.640 0.008 0.000 0.236 175 D C -1.082 175.312 176.300 0.155 0.000 1.149 175 D CA 1.415 55.446 54.000 0.052 0.000 0.878 175 D CB 0.522 41.337 40.800 0.025 0.000 1.198 175 D HN 0.355 nan 8.370 nan 0.000 0.446 176 F N 1.277 121.174 119.950 -0.088 0.000 2.883 176 F HA 0.054 4.737 4.527 0.260 0.000 0.383 176 F C -0.189 175.568 175.800 -0.071 0.000 1.342 176 F CA -0.495 57.451 58.000 -0.091 0.000 1.150 176 F CB 0.357 39.264 39.000 -0.155 0.000 2.189 176 F HN 0.120 nan 8.300 nan 0.000 0.593 177 T N -1.286 113.177 114.554 -0.152 0.000 2.918 177 T HA 0.314 4.668 4.350 0.008 0.000 0.283 177 T C 0.631 175.237 174.700 -0.157 0.000 1.001 177 T CA -0.297 61.731 62.100 -0.120 0.000 1.041 177 T CB 1.338 70.170 68.868 -0.059 0.000 1.028 177 T HN 0.439 nan 8.240 nan 0.000 0.511 178 N N -0.789 117.871 118.700 -0.066 0.000 2.741 178 N HA -0.180 4.565 4.740 0.008 0.000 0.251 178 N C -0.706 174.790 175.510 -0.024 0.000 1.112 178 N CA 0.435 53.466 53.050 -0.033 0.000 0.750 178 N CB -1.514 36.946 38.487 -0.046 0.000 1.119 178 N HN 0.739 nan 8.380 nan 0.000 0.561 179 F N 2.346 122.199 119.950 -0.162 0.000 2.467 179 F HA 0.250 4.648 4.527 -0.214 0.000 0.362 179 F C 0.529 176.423 175.800 0.157 0.000 1.090 179 F CA -0.626 57.331 58.000 -0.070 0.000 1.202 179 F CB 0.637 39.596 39.000 -0.069 0.000 1.113 179 F HN -0.103 nan 8.300 nan 0.000 0.541 180 D N 8.664 128.622 120.400 -0.736 0.000 2.373 180 D HA 0.273 4.918 4.640 0.008 0.000 0.227 180 D C -1.873 174.093 176.300 -0.556 0.000 1.091 180 D CA -2.491 51.267 54.000 -0.404 0.000 0.840 180 D CB 1.673 42.331 40.800 -0.238 0.000 1.060 180 D HN 0.298 nan 8.370 nan 0.000 0.502 181 P HA -0.007 nan 4.420 nan 0.000 0.237 181 P C 0.970 178.311 177.300 0.068 0.000 1.178 181 P CA 0.211 63.336 63.100 0.041 0.000 0.766 181 P CB 0.428 32.162 31.700 0.057 0.000 0.876 182 R N -0.023 120.524 120.500 0.079 0.000 2.200 182 R HA -0.033 4.312 4.340 0.008 0.000 0.234 182 R C 2.421 178.734 176.300 0.022 0.000 1.127 182 R CA 1.305 57.461 56.100 0.093 0.000 0.989 182 R CB -1.036 29.298 30.300 0.057 0.000 0.869 182 R HN 0.239 nan 8.270 nan 0.000 0.459 183 G N 0.358 109.138 108.800 -0.033 0.000 2.679 183 G HA2 -0.107 3.858 3.960 0.008 0.000 0.212 183 G HA3 -0.107 3.858 3.960 0.008 0.000 0.212 183 G C 1.130 176.069 174.900 0.065 0.000 1.137 183 G CA 0.170 45.265 45.100 -0.008 0.000 0.787 183 G HN 0.189 nan 8.290 nan 0.000 0.534 184 L N 0.054 121.323 121.223 0.076 0.000 2.640 184 L HA 0.392 4.737 4.340 0.008 0.000 0.230 184 L C 0.444 177.350 176.870 0.059 0.000 1.123 184 L CA -0.249 54.648 54.840 0.096 0.000 0.900 184 L CB 0.143 42.244 42.059 0.070 0.000 1.146 184 L HN 0.037 nan 8.230 nan 0.000 0.484 185 L N 1.746 122.994 121.223 0.042 0.000 2.350 185 L HA 0.366 4.711 4.340 0.008 0.000 0.275 185 L C -1.840 175.037 176.870 0.011 0.000 1.099 185 L CA -1.799 53.052 54.840 0.018 0.000 0.808 185 L CB 0.600 42.657 42.059 -0.003 0.000 1.149 185 L HN -0.136 nan 8.230 nan 0.000 0.442 186 P HA 0.134 nan 4.420 nan 0.000 0.277 186 P C 0.039 177.329 177.300 -0.018 0.000 1.271 186 P CA -0.448 62.651 63.100 -0.002 0.000 0.795 186 P CB 0.956 32.652 31.700 -0.006 0.000 1.101 187 E N -0.562 119.626 120.200 -0.020 0.000 2.058 187 E HA -0.094 4.261 4.350 0.008 0.000 0.194 187 E C 0.798 177.373 176.600 -0.042 0.000 0.997 187 E CA 1.188 57.571 56.400 -0.029 0.000 0.801 187 E CB -0.215 29.468 29.700 -0.029 0.000 0.746 187 E HN 0.326 nan 8.360 nan 0.000 0.450 188 S N -0.161 115.506 115.700 -0.054 0.000 2.525 188 S HA 0.240 4.715 4.470 0.008 0.000 0.278 188 S C 0.451 175.014 174.600 -0.062 0.000 1.234 188 S CA -0.533 57.624 58.200 -0.071 0.000 1.058 188 S CB 0.708 63.840 63.200 -0.113 0.000 0.983 188 S HN 0.134 nan 8.310 nan 0.000 0.495 189 L N 2.975 124.173 121.223 -0.042 0.000 2.685 189 L HA 0.266 4.611 4.340 0.008 0.000 0.233 189 L C -0.050 176.864 176.870 0.074 0.000 1.173 189 L CA -0.268 54.573 54.840 0.000 0.000 0.961 189 L CB -0.171 41.886 42.059 -0.004 0.000 1.217 189 L HN 0.540 nan 8.230 nan 0.000 0.478 190 D N 1.261 121.636 120.400 -0.041 0.000 2.525 190 D HA 0.113 4.758 4.640 0.008 0.000 0.235 190 D C -0.395 175.873 176.300 -0.053 0.000 1.137 190 D CA 0.864 54.803 54.000 -0.102 0.000 0.868 190 D CB 0.500 41.035 40.800 -0.441 0.000 1.180 190 D HN 0.149 nan 8.370 nan 0.000 0.465 191 Y N -1.223 119.047 120.300 -0.051 0.000 2.655 191 Y HA 0.619 5.175 4.550 0.009 0.000 0.336 191 Y C -1.377 174.459 175.900 -0.106 0.000 1.154 191 Y CA -1.480 56.558 58.100 -0.103 0.000 1.055 191 Y CB 1.004 39.454 38.460 -0.017 0.000 1.295 191 Y HN 0.226 nan 8.280 nan 0.000 0.465 192 W N 0.902 122.433 121.300 0.386 0.000 2.570 192 W HA 0.626 5.290 4.660 0.007 0.000 0.337 192 W C -0.664 176.096 176.519 0.402 0.000 1.067 192 W CA -0.723 56.788 57.345 0.277 0.000 1.229 192 W CB 2.252 31.849 29.460 0.227 0.000 1.355 192 W HN 0.712 nan 8.180 nan 0.000 0.555 193 T N 2.435 117.329 114.554 0.567 0.000 2.912 193 T HA 0.660 5.015 4.350 0.008 0.000 0.299 193 T C -1.658 173.306 174.700 0.440 0.000 1.052 193 T CA -0.225 62.146 62.100 0.452 0.000 0.996 193 T CB 1.325 70.415 68.868 0.370 0.000 1.070 193 T HN 0.315 nan 8.240 nan 0.000 0.465 194 Y N 1.883 122.320 120.300 0.229 0.000 2.624 194 Y HA 0.791 5.345 4.550 0.008 0.000 0.334 194 Y C -3.267 172.765 175.900 0.220 0.000 1.155 194 Y CA -2.695 55.517 58.100 0.186 0.000 1.046 194 Y CB 0.578 39.132 38.460 0.156 0.000 1.316 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.536 nan 4.420 nan 0.000 0.286 195 P C -0.468 176.899 177.300 0.112 0.000 1.269 195 P CA 0.368 63.495 63.100 0.043 0.000 0.787 195 P CB 2.024 33.789 31.700 0.109 0.000 0.920 196 G N 1.550 110.416 108.800 0.110 0.000 2.896 196 G HA2 0.631 4.595 3.960 0.008 0.000 0.247 196 G HA3 0.631 4.595 3.960 0.008 0.000 0.247 196 G C -1.071 174.008 174.900 0.297 0.000 1.187 196 G CA -0.328 44.952 45.100 0.301 0.000 0.837 196 G HN 0.676 nan 8.290 nan 0.000 0.559 197 S N -1.339 114.623 115.700 0.436 0.000 2.685 197 S HA 0.699 5.174 4.470 0.008 0.000 0.282 197 S C -0.983 173.855 174.600 0.395 0.000 1.159 197 S CA -0.677 57.700 58.200 0.296 0.000 0.833 197 S CB 1.425 64.741 63.200 0.195 0.000 1.151 197 S HN 0.602 nan 8.310 nan 0.000 0.485 198 L N 2.052 123.406 121.223 0.218 0.000 2.529 198 L HA 0.200 4.544 4.340 0.008 0.000 0.287 198 L C 1.986 178.995 176.870 0.231 0.000 1.241 198 L CA 1.193 56.164 54.840 0.219 0.000 0.857 198 L CB 0.200 42.289 42.059 0.049 0.000 1.113 198 L HN 1.106 nan 8.230 nan 0.000 0.504 199 T N -3.422 111.312 114.554 0.301 0.000 3.086 199 T HA 0.119 4.474 4.350 0.008 0.000 0.250 199 T C 0.562 175.379 174.700 0.194 0.000 1.074 199 T CA 0.332 62.586 62.100 0.255 0.000 0.988 199 T CB -0.423 68.602 68.868 0.262 0.000 0.988 199 T HN 0.676 nan 8.240 nan 0.000 0.530 200 T N -0.325 114.206 114.554 -0.039 0.000 2.912 200 T HA 0.628 4.982 4.350 0.008 0.000 0.288 200 T C -3.298 170.796 174.700 -1.009 0.000 1.030 200 T CA -2.577 59.163 62.100 -0.600 0.000 1.020 200 T CB 1.607 70.220 68.868 -0.425 0.000 1.056 200 T HN -0.205 nan 8.240 nan 0.000 0.480 201 P HA 0.097 nan 4.420 nan 0.000 0.264 201 P C -1.706 174.912 177.300 -1.136 0.000 1.179 201 P CA -0.939 61.001 63.100 -1.933 0.000 0.763 201 P CB 0.042 29.862 31.700 -3.132 0.000 0.806 202 P HA 0.089 nan 4.420 nan 0.000 0.249 202 P C 0.253 177.294 177.300 -0.432 0.000 1.241 202 P CA 0.256 62.933 63.100 -0.706 0.000 0.781 202 P CB -0.036 31.551 31.700 -0.188 0.000 1.088 203 L N -3.017 117.980 121.223 -0.377 0.000 4.291 203 L HA -0.203 4.141 4.340 0.008 0.000 0.413 203 L C 0.279 177.125 176.870 -0.040 0.000 1.162 203 L CA 0.021 54.761 54.840 -0.167 0.000 0.961 203 L CB -2.240 39.736 42.059 -0.138 0.000 2.095 203 L HN 0.072 nan 8.230 nan 0.000 0.838 204 L N 0.845 122.043 121.223 -0.042 0.000 2.490 204 L HA -0.003 4.341 4.340 0.008 0.000 0.274 204 L C 1.275 178.162 176.870 0.028 0.000 1.201 204 L CA 0.495 55.332 54.840 -0.006 0.000 0.869 204 L CB 0.130 42.175 42.059 -0.024 0.000 1.123 204 L HN 0.142 nan 8.230 nan 0.000 0.484 205 E N 2.367 122.587 120.200 0.033 0.000 2.110 205 E HA 0.103 4.458 4.350 0.008 0.000 0.300 205 E C -0.145 176.474 176.600 0.031 0.000 1.278 205 E CA -0.216 56.218 56.400 0.056 0.000 1.365 205 E CB 0.141 29.878 29.700 0.062 0.000 1.283 205 E HN 0.622 nan 8.360 nan 0.000 0.490 206 C N 0.956 120.265 119.300 0.015 0.000 3.525 206 C HA 0.198 4.663 4.460 0.008 0.000 0.289 206 C C 0.433 175.412 174.990 -0.019 0.000 1.496 206 C CA -0.358 58.648 59.018 -0.020 0.000 1.804 206 C CB 0.134 27.836 27.740 -0.064 0.000 2.708 206 C HN 0.253 nan 8.230 nan 0.000 0.642 207 V N 1.663 121.556 119.914 -0.035 0.000 2.459 207 V HA 0.371 4.496 4.120 0.008 0.000 0.295 207 V C 0.136 176.109 176.094 -0.201 0.000 1.029 207 V CA 0.122 62.320 62.300 -0.171 0.000 0.874 207 V CB 1.696 33.304 31.823 -0.359 0.000 0.985 207 V HN 0.298 nan 8.190 nan 0.000 0.438 208 T N 4.639 119.043 114.554 -0.251 0.000 2.729 208 T HA 0.276 4.631 4.350 0.008 0.000 0.296 208 T C -0.517 173.948 174.700 -0.392 0.000 0.928 208 T CA 0.017 61.968 62.100 -0.249 0.000 1.045 208 T CB 0.064 68.797 68.868 -0.223 0.000 0.902 208 T HN 0.566 nan 8.240 nan 0.000 0.500 209 W N 3.589 124.672 121.300 -0.361 0.000 2.316 209 W HA 0.556 5.220 4.660 0.006 0.000 0.311 209 W C -0.032 176.369 176.519 -0.197 0.000 1.217 209 W CA -0.774 56.372 57.345 -0.331 0.000 1.199 209 W CB 0.558 29.679 29.460 -0.565 0.000 1.202 209 W HN 0.455 nan 8.180 nan 0.000 0.528 210 I N 4.659 125.268 120.570 0.065 0.000 2.411 210 I HA 0.238 4.413 4.170 0.008 0.000 0.284 210 I C -0.775 175.418 176.117 0.128 0.000 1.012 210 I CA -0.910 60.400 61.300 0.016 0.000 1.119 210 I CB 0.967 38.788 38.000 -0.298 0.000 1.261 210 I HN -0.078 nan 8.210 nan 0.000 0.448 211 V N 7.191 127.257 119.914 0.253 0.000 2.357 211 V HA 0.386 4.511 4.120 0.008 0.000 0.284 211 V C 0.294 176.525 176.094 0.229 0.000 1.018 211 V CA -0.587 61.821 62.300 0.179 0.000 0.841 211 V CB 1.676 33.582 31.823 0.138 0.000 0.991 211 V HN 0.499 nan 8.190 nan 0.000 0.437 212 L N 4.146 125.406 121.223 0.061 0.000 2.397 212 L HA 0.324 4.668 4.340 0.008 0.000 0.271 212 L C 1.607 178.523 176.870 0.077 0.000 1.148 212 L CA -0.131 54.737 54.840 0.046 0.000 0.825 212 L CB 0.611 42.666 42.059 -0.008 0.000 1.117 212 L HN 0.675 nan 8.230 nan 0.000 0.456 213 K N 1.842 122.171 120.400 -0.119 0.000 2.057 213 K HA -0.085 4.240 4.320 0.008 0.000 0.206 213 K C 0.702 177.320 176.600 0.031 0.000 1.050 213 K CA 0.933 57.109 56.287 -0.185 0.000 0.935 213 K CB 0.209 32.299 32.500 -0.683 0.000 0.715 213 K HN 0.595 nan 8.250 nan 0.000 0.439 214 E N 2.330 122.503 120.200 -0.045 0.000 2.180 214 E HA 0.110 4.465 4.350 0.008 0.000 0.283 214 E C -2.362 174.262 176.600 0.041 0.000 1.061 214 E CA -2.629 53.767 56.400 -0.006 0.000 0.861 214 E CB 0.874 30.544 29.700 -0.050 0.000 1.056 214 E HN 0.144 nan 8.360 nan 0.000 0.407 215 P HA 0.114 nan 4.420 nan 0.000 0.276 215 P C -0.220 177.112 177.300 0.054 0.000 1.244 215 P CA -0.177 62.950 63.100 0.044 0.000 0.801 215 P CB 0.603 32.307 31.700 0.007 0.000 1.006 216 I N -2.153 118.457 120.570 0.066 0.000 2.566 216 I HA 0.490 4.665 4.170 0.008 0.000 0.303 216 I C -0.270 175.894 176.117 0.079 0.000 0.983 216 I CA -0.623 60.719 61.300 0.069 0.000 1.235 216 I CB 1.371 39.419 38.000 0.081 0.000 1.386 216 I HN 0.060 nan 8.210 nan 0.000 0.494 217 S N 4.342 120.079 115.700 0.061 0.000 2.508 217 S HA 0.634 5.109 4.470 0.008 0.000 0.284 217 S C -0.110 174.508 174.600 0.031 0.000 1.192 217 S CA -0.700 57.530 58.200 0.050 0.000 1.070 217 S CB 1.586 64.809 63.200 0.039 0.000 1.004 217 S HN 0.668 nan 8.310 nan 0.000 0.493 218 V N 0.363 120.279 119.914 0.004 0.000 3.074 218 V HA 0.898 5.023 4.120 0.008 0.000 0.314 218 V C 0.062 176.120 176.094 -0.059 0.000 1.117 218 V CA -1.101 61.173 62.300 -0.043 0.000 1.014 218 V CB 1.626 33.381 31.823 -0.114 0.000 1.057 218 V HN 0.859 nan 8.190 nan 0.000 0.438 219 S N 0.881 116.535 115.700 -0.076 0.000 2.652 219 S HA 0.332 4.807 4.470 0.008 0.000 0.270 219 S C 1.289 175.834 174.600 -0.091 0.000 1.243 219 S CA 0.376 58.538 58.200 -0.064 0.000 0.999 219 S CB 1.240 64.410 63.200 -0.050 0.000 0.973 219 S HN 1.300 nan 8.310 nan 0.000 0.544 220 S N 0.432 116.093 115.700 -0.065 0.000 2.383 220 S HA -0.141 4.334 4.470 0.008 0.000 0.229 220 S C 1.528 176.075 174.600 -0.088 0.000 1.030 220 S CA 1.746 59.905 58.200 -0.069 0.000 1.002 220 S CB -0.763 62.414 63.200 -0.039 0.000 0.829 220 S HN 0.789 nan 8.310 nan 0.000 0.467 221 E N 0.964 121.118 120.200 -0.078 0.000 2.152 221 E HA -0.036 4.319 4.350 0.008 0.000 0.192 221 E C 2.325 178.855 176.600 -0.118 0.000 0.983 221 E CA 0.870 57.223 56.400 -0.077 0.000 0.818 221 E CB -0.180 29.489 29.700 -0.052 0.000 0.758 221 E HN 0.618 nan 8.360 nan 0.000 0.467 222 Q N -0.039 119.668 119.800 -0.153 0.000 2.046 222 Q HA -0.086 4.258 4.340 0.008 0.000 0.200 222 Q C 2.296 178.041 176.000 -0.425 0.000 0.975 222 Q CA 1.302 56.964 55.803 -0.234 0.000 0.836 222 Q CB -0.244 28.358 28.738 -0.226 0.000 0.896 222 Q HN 0.177 nan 8.270 nan 0.000 0.428 223 V N 1.052 120.686 119.914 -0.467 0.000 2.515 223 V HA -0.195 3.930 4.120 0.008 0.000 0.250 223 V C 2.023 177.924 176.094 -0.321 0.000 1.058 223 V CA 1.184 63.115 62.300 -0.614 0.000 1.064 223 V CB -0.251 31.330 31.823 -0.402 0.000 0.675 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.530 120.588 121.223 -0.175 0.000 2.127 224 L HA -0.232 4.113 4.340 0.008 0.000 0.211 224 L C 2.507 179.342 176.870 -0.059 0.000 1.089 224 L CA 1.833 56.627 54.840 -0.076 0.000 0.757 224 L CB -0.391 41.639 42.059 -0.050 0.000 0.899 224 L HN 0.278 nan 8.230 nan 0.000 0.434 225 K N -1.218 119.128 120.400 -0.090 0.000 2.167 225 K HA -0.073 4.252 4.320 0.008 0.000 0.203 225 K C 1.881 178.471 176.600 -0.017 0.000 1.052 225 K CA 0.789 57.045 56.287 -0.052 0.000 0.956 225 K CB -0.038 32.424 32.500 -0.063 0.000 0.735 225 K HN 0.012 nan 8.250 nan 0.000 0.451 226 F N 1.496 121.217 119.950 -0.380 0.000 2.126 226 F HA -0.163 4.362 4.527 -0.005 0.000 0.299 226 F C 1.736 177.378 175.800 -0.262 0.000 1.096 226 F CA 1.330 58.948 58.000 -0.636 0.000 1.255 226 F CB -0.484 37.684 39.000 -1.386 0.000 0.997 226 F HN -0.036 nan 8.300 nan 0.000 0.479 227 R N 0.003 120.567 120.500 0.107 0.000 2.323 227 R HA -0.027 4.318 4.340 0.008 0.000 0.198 227 R C 1.563 177.953 176.300 0.149 0.000 0.988 227 R CA 0.359 56.618 56.100 0.266 0.000 1.041 227 R CB -0.171 30.259 30.300 0.217 0.000 0.926 227 R HN 0.269 nan 8.270 nan 0.000 0.476 228 K N 0.348 120.794 120.400 0.076 0.000 2.393 228 K HA 0.130 4.455 4.320 0.008 0.000 0.193 228 K C 0.427 177.043 176.600 0.027 0.000 1.026 228 K CA 0.016 56.326 56.287 0.038 0.000 1.064 228 K CB 0.292 32.795 32.500 0.005 0.000 0.833 228 K HN 0.058 nan 8.250 nan 0.000 0.521 229 L N 1.201 122.453 121.223 0.049 0.000 2.473 229 L HA -0.004 4.340 4.340 0.008 0.000 0.265 229 L C 0.187 177.056 176.870 -0.002 0.000 1.243 229 L CA 0.246 55.105 54.840 0.032 0.000 0.822 229 L CB 0.210 42.334 42.059 0.108 0.000 1.101 229 L HN 0.145 nan 8.230 nan 0.000 0.507 230 N N -0.694 117.995 118.700 -0.019 0.000 2.238 230 N HA 0.260 5.005 4.740 0.008 0.000 0.302 230 N C -0.107 175.405 175.510 0.004 0.000 1.072 230 N CA -0.691 52.346 53.050 -0.021 0.000 0.792 230 N CB 1.696 40.198 38.487 0.025 0.000 1.425 230 N HN 0.349 nan 8.380 nan 0.000 0.478 231 F N 0.603 120.587 119.950 0.057 0.000 2.293 231 F HA -0.023 4.511 4.527 0.011 0.000 0.297 231 F C 1.650 177.458 175.800 0.012 0.000 1.089 231 F CA 0.259 58.279 58.000 0.035 0.000 1.377 231 F CB -0.222 38.799 39.000 0.035 0.000 1.051 231 F HN 0.488 nan 8.300 nan 0.000 0.511 232 N N 0.618 119.441 118.700 0.205 0.000 2.381 232 N HA 0.201 4.946 4.740 0.008 0.000 0.254 232 N C 0.499 176.051 175.510 0.069 0.000 1.264 232 N CA 0.254 53.371 53.050 0.112 0.000 0.942 232 N CB 0.764 39.304 38.487 0.089 0.000 1.190 232 N HN 0.093 nan 8.380 nan 0.000 0.495 233 G N -0.885 107.940 108.800 0.043 0.000 2.547 233 G HA2 0.146 4.111 3.960 0.008 0.000 0.291 233 G HA3 0.146 4.111 3.960 0.008 0.000 0.291 233 G C -0.448 174.463 174.900 0.019 0.000 1.211 233 G CA -0.594 44.521 45.100 0.025 0.000 0.950 233 G HN 0.769 nan 8.290 nan 0.000 0.504 234 E N -0.769 119.437 120.200 0.010 0.000 2.413 234 E HA 0.328 4.683 4.350 0.008 0.000 0.263 234 E C 1.374 177.978 176.600 0.007 0.000 1.015 234 E CA 0.647 57.051 56.400 0.006 0.000 0.916 234 E CB 0.111 29.811 29.700 0.000 0.000 0.947 234 E HN 1.109 nan 8.360 nan 0.000 0.440 235 G N 3.176 111.981 108.800 0.008 0.000 2.189 235 G HA2 -0.331 3.634 3.960 0.008 0.000 0.267 235 G HA3 -0.331 3.634 3.960 0.008 0.000 0.267 235 G C -0.001 174.906 174.900 0.011 0.000 0.975 235 G CA 0.759 45.864 45.100 0.008 0.000 0.644 235 G HN 0.625 nan 8.290 nan 0.000 0.537 236 E N 0.805 121.014 120.200 0.015 0.000 2.314 236 E HA 0.463 4.817 4.350 0.008 0.000 0.262 236 E C -2.209 174.405 176.600 0.024 0.000 1.093 236 E CA -1.946 54.465 56.400 0.019 0.000 0.908 236 E CB 0.631 30.344 29.700 0.022 0.000 1.091 236 E HN 0.138 nan 8.360 nan 0.000 0.425 237 P HA -0.040 nan 4.420 nan 0.000 0.269 237 P C -0.867 176.458 177.300 0.043 0.000 1.209 237 P CA 0.168 63.286 63.100 0.030 0.000 0.776 237 P CB 0.411 32.127 31.700 0.028 0.000 0.876 238 E N 2.037 122.263 120.200 0.043 0.000 2.257 238 E HA 0.046 4.401 4.350 0.008 0.000 0.278 238 E C -0.620 176.025 176.600 0.074 0.000 1.049 238 E CA -0.128 56.304 56.400 0.053 0.000 0.876 238 E CB 0.246 29.971 29.700 0.042 0.000 1.035 238 E HN 0.345 nan 8.360 nan 0.000 0.419 239 E N 4.908 125.171 120.200 0.104 0.000 2.149 239 E HA 0.216 4.571 4.350 0.008 0.000 0.255 239 E C -0.634 176.044 176.600 0.129 0.000 0.888 239 E CA -0.438 56.057 56.400 0.159 0.000 0.742 239 E CB 1.166 31.015 29.700 0.250 0.000 1.164 239 E HN 0.473 nan 8.360 nan 0.000 0.422 240 L N 2.902 124.173 121.223 0.081 0.000 2.490 240 L HA 0.110 4.454 4.340 0.008 0.000 0.274 240 L C 0.688 177.428 176.870 -0.217 0.000 1.201 240 L CA 0.248 55.085 54.840 -0.005 0.000 0.869 240 L CB 0.260 42.347 42.059 0.046 0.000 1.123 240 L HN 0.536 nan 8.230 nan 0.000 0.484 241 M N 6.096 125.433 119.600 -0.438 0.000 2.618 241 M HA 0.316 4.801 4.480 0.008 0.000 0.322 241 M C -0.781 175.281 176.300 -0.396 0.000 1.471 241 M CA -0.253 54.421 55.300 -1.044 0.000 1.450 241 M CB -0.177 32.025 32.600 -0.664 0.000 1.444 241 M HN 0.476 nan 8.290 nan 0.000 0.471 242 V N 0.958 120.650 119.914 -0.371 0.000 3.114 242 V HA 0.555 4.680 4.120 0.008 0.000 0.308 242 V C -0.421 175.648 176.094 -0.042 0.000 1.168 242 V CA -0.934 61.300 62.300 -0.110 0.000 1.015 242 V CB 1.973 33.876 31.823 0.133 0.000 1.050 242 V HN 0.729 nan 8.190 nan 0.000 0.433 243 D N 2.207 122.621 120.400 0.023 0.000 2.699 243 D HA -0.153 4.492 4.640 0.008 0.000 0.239 243 D C 0.234 176.357 176.300 -0.294 0.000 1.136 243 D CA 1.393 55.452 54.000 0.098 0.000 0.668 243 D CB -0.898 39.959 40.800 0.095 0.000 1.060 243 D HN 1.077 nan 8.370 nan 0.000 0.429 244 N N 0.378 118.839 118.700 -0.400 0.000 3.052 244 N HA 0.065 4.810 4.740 0.008 0.000 0.302 244 N C -0.148 175.057 175.510 -0.509 0.000 1.332 244 N CA -0.558 51.872 53.050 -1.034 0.000 1.129 244 N CB -0.429 37.672 38.487 -0.644 0.000 1.436 244 N HN 0.399 nan 8.380 nan 0.000 0.536 245 W N -0.536 120.607 121.300 -0.262 0.000 2.736 245 W HA 0.533 5.196 4.660 0.006 0.000 0.335 245 W C -0.375 176.292 176.519 0.248 0.000 1.059 245 W CA -1.116 56.284 57.345 0.091 0.000 1.226 245 W CB 0.677 30.182 29.460 0.075 0.000 1.416 245 W HN -0.115 nan 8.180 nan 0.000 0.505 246 R N 4.090 124.846 120.500 0.427 0.000 2.357 246 R HA 0.376 4.721 4.340 0.008 0.000 0.296 246 R C -2.074 174.379 176.300 0.255 0.000 1.052 246 R CA -1.369 54.857 56.100 0.209 0.000 0.988 246 R CB 1.198 31.630 30.300 0.220 0.000 1.025 246 R HN 0.167 nan 8.270 nan 0.000 0.469 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -1.018 176.334 177.300 0.086 0.000 1.256 247 P CA -0.380 62.871 63.100 0.252 0.000 0.795 247 P CB 0.505 32.299 31.700 0.156 0.000 1.038 248 A N 1.544 124.399 122.820 0.059 0.000 2.540 248 A HA 0.115 4.440 4.320 0.008 0.000 0.239 248 A C 0.466 178.032 177.584 -0.030 0.000 1.061 248 A CA 0.227 52.250 52.037 -0.022 0.000 0.758 248 A CB -0.516 18.466 19.000 -0.030 0.000 0.991 248 A HN 0.413 nan 8.150 nan 0.000 0.502 249 Q N 1.073 120.847 119.800 -0.045 0.000 2.241 249 Q HA 0.472 4.817 4.340 0.008 0.000 0.262 249 Q C -2.522 173.457 176.000 -0.035 0.000 1.014 249 Q CA -2.094 53.691 55.803 -0.030 0.000 0.885 249 Q CB 0.250 28.985 28.738 -0.005 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.267 250 P C 0.484 177.773 177.300 -0.019 0.000 1.205 250 P CA -0.145 62.941 63.100 -0.025 0.000 0.765 250 P CB 0.472 32.162 31.700 -0.016 0.000 0.828 251 L N 3.618 124.819 121.223 -0.037 0.000 2.201 251 L HA -0.111 4.234 4.340 0.008 0.000 0.212 251 L C 0.952 177.823 176.870 0.001 0.000 1.105 251 L CA 1.564 56.380 54.840 -0.040 0.000 0.775 251 L CB -0.667 41.351 42.059 -0.068 0.000 0.913 251 L HN 0.334 nan 8.230 nan 0.000 0.440 252 K N -0.188 120.213 120.400 0.002 0.000 1.882 252 K HA -0.337 3.988 4.320 0.008 0.000 0.199 252 K C 1.097 177.708 176.600 0.019 0.000 1.562 252 K CA 1.667 57.963 56.287 0.015 0.000 0.515 252 K CB -1.966 30.552 32.500 0.029 0.000 0.682 252 K HN 0.506 nan 8.250 nan 0.000 0.843 253 N N 3.128 121.847 118.700 0.031 0.000 2.461 253 N HA -0.060 4.685 4.740 0.008 0.000 0.188 253 N C 0.153 175.687 175.510 0.040 0.000 1.134 253 N CA 0.531 53.599 53.050 0.031 0.000 0.878 253 N CB 0.130 38.637 38.487 0.033 0.000 0.972 253 N HN 0.293 nan 8.380 nan 0.000 0.456 254 R N 0.466 120.997 120.500 0.051 0.000 2.637 254 R HA 0.177 4.522 4.340 0.008 0.000 0.269 254 R C 0.023 176.357 176.300 0.056 0.000 1.089 254 R CA -0.169 55.977 56.100 0.077 0.000 1.177 254 R CB 0.478 30.855 30.300 0.128 0.000 1.091 254 R HN 0.380 nan 8.270 nan 0.000 0.540 255 Q N 1.510 121.360 119.800 0.083 0.000 2.330 255 Q HA 0.444 4.789 4.340 0.008 0.000 0.269 255 Q C -0.809 175.256 176.000 0.108 0.000 1.022 255 Q CA -0.548 55.296 55.803 0.067 0.000 0.796 255 Q CB 1.770 30.542 28.738 0.056 0.000 1.271 255 Q HN 0.457 nan 8.270 nan 0.000 0.450 256 I N 2.708 123.322 120.570 0.073 0.000 2.331 256 I HA 0.303 4.478 4.170 0.008 0.000 0.292 256 I C -0.101 176.094 176.117 0.130 0.000 0.998 256 I CA -0.772 60.601 61.300 0.122 0.000 1.267 256 I CB 0.801 38.807 38.000 0.011 0.000 1.386 256 I HN 0.356 nan 8.210 nan 0.000 0.476 257 K N 5.074 125.580 120.400 0.177 0.000 2.156 257 K HA 0.743 5.068 4.320 0.008 0.000 0.254 257 K C -0.611 176.057 176.600 0.113 0.000 0.950 257 K CA -0.628 55.719 56.287 0.100 0.000 0.849 257 K CB 2.295 34.823 32.500 0.047 0.000 1.100 257 K HN 0.647 nan 8.250 nan 0.000 0.434 258 A N 0.754 123.543 122.820 -0.052 0.000 2.324 258 A HA 0.349 4.673 4.320 0.008 0.000 0.330 258 A C 0.799 178.121 177.584 -0.437 0.000 1.165 258 A CA -0.412 51.412 52.037 -0.354 0.000 0.813 258 A CB 0.655 19.225 19.000 -0.718 0.000 1.197 258 A HN 0.723 nan 8.150 nan 0.000 0.484 259 S N 0.656 115.994 115.700 -0.602 0.000 2.575 259 S HA 0.331 4.806 4.470 0.008 0.000 0.215 259 S C 0.205 174.818 174.600 0.020 0.000 0.966 259 S CA 0.173 58.101 58.200 -0.453 0.000 0.911 259 S CB -0.776 61.768 63.200 -1.093 0.000 0.780 259 S HN 0.986 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.938 119.950 -0.020 0.000 2.286 260 F HA 0.000 4.532 4.527 0.008 0.000 0.279 260 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 260 F CB 0.000 38.876 39.000 -0.206 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574