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 1fr4_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQI HMHVGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.477 175.328 0.248 0.000 0.993 4 H CA 0.000 56.127 56.048 0.132 0.000 1.023 4 H CB 0.000 29.767 29.762 0.009 0.000 1.292 5 W N 0.791 122.052 121.300 -0.064 0.000 3.118 5 W HA 0.670 5.333 4.660 0.006 0.000 0.328 5 W C -0.899 175.531 176.519 -0.149 0.000 1.239 5 W CA -0.535 56.762 57.345 -0.079 0.000 1.176 5 W CB 1.017 30.283 29.460 -0.325 0.000 1.433 5 W HN 0.930 nan 8.180 nan 0.000 0.562 6 G N 0.528 109.424 108.800 0.160 0.000 2.588 6 G HA2 0.403 4.344 3.960 -0.031 0.000 0.281 6 G HA3 0.403 4.344 3.960 -0.031 0.000 0.281 6 G C -2.021 172.806 174.900 -0.121 0.000 1.223 6 G CA -0.524 44.463 45.100 -0.189 0.000 0.871 6 G HN 0.448 nan 8.290 nan 0.000 0.492 7 Y N 0.846 121.135 120.300 -0.018 0.000 2.641 7 Y HA 0.452 4.975 4.550 -0.044 0.000 0.248 7 Y C 1.617 177.461 175.900 -0.094 0.000 1.170 7 Y CA -0.160 57.928 58.100 -0.020 0.000 1.201 7 Y CB 0.972 39.404 38.460 -0.046 0.000 1.232 7 Y HN 0.655 nan 8.280 nan 0.000 0.537 8 G N 0.034 108.834 108.800 -0.001 0.000 2.588 8 G HA2 0.123 4.064 3.960 -0.031 0.000 0.281 8 G HA3 0.123 4.064 3.960 -0.031 0.000 0.281 8 G C 0.757 175.653 174.900 -0.008 0.000 1.236 8 G CA -0.312 44.791 45.100 0.005 0.000 0.969 8 G HN 0.037 nan 8.290 nan 0.000 0.504 9 K N -1.011 119.371 120.400 -0.030 0.000 2.097 9 K HA -0.062 4.239 4.320 -0.031 0.000 0.206 9 K C 1.898 178.318 176.600 -0.301 0.000 1.049 9 K CA 1.430 57.618 56.287 -0.164 0.000 0.933 9 K CB -0.216 32.140 32.500 -0.240 0.000 0.717 9 K HN 0.629 nan 8.250 nan 0.000 0.442 10 H N -1.335 117.708 119.070 -0.044 0.000 2.551 10 H HA 0.169 4.705 4.556 -0.034 0.000 0.271 10 H C 0.020 175.077 175.328 -0.451 0.000 0.984 10 H CA 0.555 56.444 56.048 -0.265 0.000 1.164 10 H CB 0.288 29.952 29.762 -0.162 0.000 1.437 10 H HN 0.284 nan 8.280 nan 0.000 0.550 11 N N -0.947 117.702 118.700 -0.085 0.000 2.110 11 N HA 0.085 4.806 4.740 -0.031 0.000 0.230 11 N C 0.620 176.291 175.510 0.270 0.000 1.353 11 N CA 0.173 53.266 53.050 0.071 0.000 0.807 11 N CB -0.173 38.373 38.487 0.099 0.000 1.244 11 N HN 0.137 nan 8.380 nan 0.000 0.504 12 G N 1.361 110.243 108.800 0.137 0.000 2.653 12 G HA2 0.307 4.248 3.960 -0.031 0.000 0.265 12 G HA3 0.307 4.248 3.960 -0.031 0.000 0.265 12 G C -1.444 173.082 174.900 -0.625 0.000 1.237 12 G CA -1.048 44.004 45.100 -0.080 0.000 0.946 12 G HN -0.087 nan 8.290 nan 0.000 0.522 13 P HA -0.172 nan 4.420 nan 0.000 0.218 13 P C 1.288 178.070 177.300 -0.864 0.000 1.152 13 P CA 1.699 63.692 63.100 -1.845 0.000 0.857 13 P CB 0.108 31.128 31.700 -1.132 0.000 0.787 14 E N -2.415 117.497 120.200 -0.481 0.000 2.418 14 E HA -0.147 4.184 4.350 -0.031 0.000 0.197 14 E C 1.577 178.054 176.600 -0.204 0.000 1.026 14 E CA 0.976 57.200 56.400 -0.294 0.000 0.862 14 E CB -0.967 28.546 29.700 -0.313 0.000 0.799 14 E HN 0.508 nan 8.360 nan 0.000 0.518 15 H N -1.474 117.554 119.070 -0.071 0.000 2.654 15 H HA 0.066 4.604 4.556 -0.030 0.000 0.264 15 H C 0.749 176.174 175.328 0.163 0.000 0.954 15 H CA 0.220 56.300 56.048 0.052 0.000 1.199 15 H CB 0.076 29.887 29.762 0.082 0.000 1.446 15 H HN 0.222 nan 8.280 nan 0.000 0.516 16 W N 2.010 123.403 121.300 0.155 0.000 2.308 16 W HA -0.194 4.447 4.660 -0.032 0.000 0.301 16 W C 2.458 179.069 176.519 0.153 0.000 1.220 16 W CA 1.580 59.016 57.345 0.153 0.000 1.240 16 W CB -1.376 28.114 29.460 0.051 0.000 1.142 16 W HN 0.580 nan 8.180 nan 0.000 0.521 17 H N -0.725 118.528 119.070 0.306 0.000 2.518 17 H HA -0.029 4.508 4.556 -0.031 0.000 0.289 17 H C 1.732 177.130 175.328 0.117 0.000 1.051 17 H CA 1.872 58.032 56.048 0.187 0.000 1.280 17 H CB -0.604 29.219 29.762 0.102 0.000 1.380 17 H HN 0.065 nan 8.280 nan 0.000 0.566 18 K N -0.219 119.904 120.400 -0.461 0.000 2.167 18 K HA -0.072 4.229 4.320 -0.031 0.000 0.203 18 K C 1.181 177.665 176.600 -0.192 0.000 1.052 18 K CA 1.165 57.265 56.287 -0.312 0.000 0.956 18 K CB 0.231 32.560 32.500 -0.284 0.000 0.735 18 K HN 0.287 nan 8.250 nan 0.000 0.451 19 D N -0.546 119.720 120.400 -0.223 0.000 2.262 19 D HA 0.041 4.662 4.640 -0.031 0.000 0.212 19 D C -0.417 175.339 176.300 -0.908 0.000 0.964 19 D CA 0.658 54.310 54.000 -0.580 0.000 0.875 19 D CB 0.458 40.829 40.800 -0.716 0.000 0.996 19 D HN -0.023 nan 8.370 nan 0.000 0.497 20 F N -0.019 119.925 119.950 -0.009 0.000 2.451 20 F HA 0.334 4.842 4.527 -0.032 0.000 0.367 20 F C -1.736 174.094 175.800 0.050 0.000 1.100 20 F CA -2.067 55.926 58.000 -0.011 0.000 1.171 20 F CB 1.889 40.842 39.000 -0.078 0.000 1.405 20 F HN -0.217 nan 8.300 nan 0.000 0.482 21 P HA -0.220 nan 4.420 nan 0.000 0.217 21 P C 1.924 179.312 177.300 0.145 0.000 1.148 21 P CA 1.138 64.321 63.100 0.139 0.000 0.828 21 P CB 0.334 32.081 31.700 0.078 0.000 0.783 22 I N -0.615 120.039 120.570 0.140 0.000 3.010 22 I HA -0.150 4.001 4.170 -0.031 0.000 0.271 22 I C 1.839 178.029 176.117 0.122 0.000 1.293 22 I CA 0.507 61.873 61.300 0.111 0.000 1.452 22 I CB -0.804 37.251 38.000 0.091 0.000 1.082 22 I HN -0.150 nan 8.210 nan 0.000 0.484 23 A N -0.288 122.637 122.820 0.174 0.000 2.125 23 A HA -0.152 4.149 4.320 -0.031 0.000 0.219 23 A C 1.972 179.628 177.584 0.119 0.000 1.156 23 A CA 1.254 53.402 52.037 0.184 0.000 0.671 23 A CB -0.407 18.768 19.000 0.292 0.000 0.794 23 A HN 0.484 nan 8.150 nan 0.000 0.459 24 K N -0.156 120.299 120.400 0.093 0.000 2.593 24 K HA 0.239 4.540 4.320 -0.031 0.000 0.208 24 K C 0.831 177.454 176.600 0.038 0.000 1.051 24 K CA 0.067 56.375 56.287 0.035 0.000 1.111 24 K CB 0.729 33.224 32.500 -0.009 0.000 0.849 24 K HN 0.371 nan 8.250 nan 0.000 0.479 25 G N 0.783 109.617 108.800 0.057 0.000 2.553 25 G HA2 -0.020 3.922 3.960 -0.031 0.000 0.278 25 G HA3 -0.020 3.922 3.960 -0.031 0.000 0.278 25 G C 0.585 175.515 174.900 0.050 0.000 1.349 25 G CA -0.300 44.831 45.100 0.053 0.000 1.037 25 G HN 0.077 nan 8.290 nan 0.000 0.508 26 E N -0.474 119.757 120.200 0.052 0.000 2.371 26 E HA -0.022 4.310 4.350 -0.031 0.000 0.194 26 E C 1.097 177.743 176.600 0.077 0.000 1.012 26 E CA 0.445 56.878 56.400 0.054 0.000 0.860 26 E CB 0.210 29.938 29.700 0.047 0.000 0.811 26 E HN 0.617 nan 8.360 nan 0.000 0.502 27 R N 0.781 121.337 120.500 0.094 0.000 2.674 27 R HA 0.315 4.637 4.340 -0.031 0.000 0.270 27 R C -0.096 176.301 176.300 0.160 0.000 1.492 27 R CA -0.412 55.771 56.100 0.138 0.000 1.624 27 R CB 0.531 30.912 30.300 0.134 0.000 1.307 27 R HN -0.223 nan 8.270 nan 0.000 0.683 28 Q N 0.902 120.788 119.800 0.144 0.000 2.227 28 Q HA 0.456 4.778 4.340 -0.031 0.000 0.245 28 Q C -0.402 175.698 176.000 0.167 0.000 0.926 28 Q CA -0.281 55.608 55.803 0.142 0.000 0.895 28 Q CB 2.253 31.049 28.738 0.098 0.000 1.230 28 Q HN 0.384 nan 8.270 nan 0.000 0.450 29 S N 1.929 117.722 115.700 0.155 0.000 2.599 29 S HA 0.674 5.125 4.470 -0.031 0.000 0.294 29 S C -2.376 172.204 174.600 -0.033 0.000 1.094 29 S CA -1.136 57.098 58.200 0.057 0.000 0.931 29 S CB 2.082 65.334 63.200 0.086 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.521 nan 4.420 nan 0.000 0.293 30 P C -0.941 176.173 177.300 -0.311 0.000 1.304 30 P CA -0.466 62.271 63.100 -0.604 0.000 0.767 30 P CB 0.549 31.672 31.700 -0.961 0.000 1.247 31 V N -4.286 115.437 119.914 -0.317 0.000 3.130 31 V HA 0.585 4.686 4.120 -0.031 0.000 0.310 31 V C -0.859 175.130 176.094 -0.176 0.000 1.158 31 V CA -1.089 61.074 62.300 -0.229 0.000 1.029 31 V CB 1.508 33.108 31.823 -0.372 0.000 1.057 31 V HN 0.438 nan 8.190 nan 0.000 0.436 32 D N 0.794 121.093 120.400 -0.168 0.000 2.256 32 D HA 0.478 5.099 4.640 -0.031 0.000 0.250 32 D C -0.481 175.682 176.300 -0.229 0.000 1.093 32 D CA -0.161 53.745 54.000 -0.157 0.000 0.882 32 D CB 1.088 41.809 40.800 -0.131 0.000 1.185 32 D HN 0.659 nan 8.370 nan 0.000 0.437 33 I N 3.097 123.497 120.570 -0.283 0.000 2.306 33 I HA 0.138 4.289 4.170 -0.031 0.000 0.288 33 I C -0.269 175.610 176.117 -0.398 0.000 1.036 33 I CA -0.653 60.378 61.300 -0.448 0.000 1.221 33 I CB 1.139 38.668 38.000 -0.785 0.000 1.385 33 I HN 0.358 nan 8.210 nan 0.000 0.472 34 D N 4.874 125.105 120.400 -0.281 0.000 2.422 34 D HA 0.022 4.643 4.640 -0.031 0.000 0.227 34 D C 1.553 177.733 176.300 -0.199 0.000 1.190 34 D CA -0.221 53.665 54.000 -0.190 0.000 0.905 34 D CB 1.026 41.768 40.800 -0.096 0.000 1.034 34 D HN 0.649 nan 8.370 nan 0.000 0.507 35 T N 1.196 115.596 114.554 -0.256 0.000 2.897 35 T HA -0.228 4.104 4.350 -0.031 0.000 0.271 35 T C 1.307 175.907 174.700 -0.167 0.000 1.084 35 T CA 1.078 63.081 62.100 -0.162 0.000 1.123 35 T CB -0.290 68.504 68.868 -0.122 0.000 0.865 35 T HN 0.464 nan 8.240 nan 0.000 0.496 36 H N 1.110 120.190 119.070 0.016 0.000 2.548 36 H HA 0.198 4.736 4.556 -0.031 0.000 0.265 36 H C 2.088 177.419 175.328 0.005 0.000 0.969 36 H CA 1.442 57.499 56.048 0.014 0.000 1.155 36 H CB 0.114 29.878 29.762 0.003 0.000 1.394 36 H HN 0.726 nan 8.280 nan 0.000 0.570 37 T N -2.972 111.627 114.554 0.076 0.000 3.004 37 T HA 0.446 4.777 4.350 -0.031 0.000 0.266 37 T C 1.071 175.788 174.700 0.028 0.000 0.986 37 T CA 0.016 62.142 62.100 0.044 0.000 0.902 37 T CB 0.269 69.149 68.868 0.020 0.000 1.118 37 T HN 0.241 nan 8.240 nan 0.000 0.522 38 A N 2.101 124.937 122.820 0.025 0.000 2.477 38 A HA 0.473 4.774 4.320 -0.031 0.000 0.246 38 A C 0.424 178.048 177.584 0.068 0.000 1.078 38 A CA -0.262 51.809 52.037 0.056 0.000 0.770 38 A CB 0.227 19.301 19.000 0.123 0.000 1.011 38 A HN 0.165 nan 8.150 nan 0.000 0.494 39 K N 2.591 123.030 120.400 0.065 0.000 2.267 39 K HA 0.142 4.443 4.320 -0.031 0.000 0.282 39 K C -0.981 175.642 176.600 0.040 0.000 1.078 39 K CA -0.284 56.032 56.287 0.048 0.000 0.903 39 K CB 0.409 32.926 32.500 0.027 0.000 1.111 39 K HN 0.678 nan 8.250 nan 0.000 0.475 40 Y N 3.302 123.546 120.300 -0.093 0.000 2.511 40 Y HA 0.045 4.576 4.550 -0.032 0.000 0.332 40 Y C -0.356 175.490 175.900 -0.090 0.000 1.177 40 Y CA -0.193 57.815 58.100 -0.153 0.000 1.422 40 Y CB 0.556 38.912 38.460 -0.173 0.000 1.271 40 Y HN 0.473 nan 8.280 nan 0.000 0.550 41 D N 8.577 128.551 120.400 -0.709 0.000 2.421 41 D HA 0.278 4.899 4.640 -0.031 0.000 0.254 41 D C -2.363 173.489 176.300 -0.747 0.000 1.238 41 D CA -2.281 51.338 54.000 -0.635 0.000 0.919 41 D CB 1.675 42.325 40.800 -0.249 0.000 1.152 41 D HN 0.387 nan 8.370 nan 0.000 0.552 42 P HA -0.032 nan 4.420 nan 0.000 0.242 42 P C 0.981 178.177 177.300 -0.174 0.000 1.197 42 P CA 0.337 63.187 63.100 -0.417 0.000 0.765 42 P CB 0.221 31.779 31.700 -0.237 0.000 0.936 43 S N -0.959 114.636 115.700 -0.174 0.000 2.528 43 S HA 0.046 4.498 4.470 -0.031 0.000 0.219 43 S C 0.822 175.393 174.600 -0.048 0.000 0.985 43 S CA -0.267 57.881 58.200 -0.086 0.000 0.914 43 S CB -0.997 62.157 63.200 -0.077 0.000 0.776 43 S HN 0.024 nan 8.310 nan 0.000 0.526 44 L N 3.000 124.192 121.223 -0.051 0.000 2.410 44 L HA 0.234 4.555 4.340 -0.031 0.000 0.273 44 L C 0.696 177.589 176.870 0.038 0.000 1.144 44 L CA -0.257 54.593 54.840 0.017 0.000 0.863 44 L CB 0.473 42.566 42.059 0.057 0.000 1.140 44 L HN 0.123 nan 8.230 nan 0.000 0.463 45 K N 4.146 124.569 120.400 0.039 0.000 2.276 45 K HA 0.208 4.509 4.320 -0.031 0.000 0.259 45 K C -2.189 174.448 176.600 0.062 0.000 1.001 45 K CA -1.427 54.879 56.287 0.031 0.000 0.927 45 K CB 0.247 32.753 32.500 0.010 0.000 0.969 45 K HN 0.242 nan 8.250 nan 0.000 0.490 46 P HA 0.062 nan 4.420 nan 0.000 0.269 46 P C -0.193 177.128 177.300 0.034 0.000 1.209 46 P CA -0.179 62.959 63.100 0.064 0.000 0.776 46 P CB 0.456 32.172 31.700 0.028 0.000 0.876 47 L N 2.100 123.356 121.223 0.055 0.000 2.418 47 L HA 0.111 4.432 4.340 -0.031 0.000 0.274 47 L C 0.490 177.293 176.870 -0.113 0.000 1.135 47 L CA 0.322 55.113 54.840 -0.081 0.000 0.870 47 L CB 0.201 42.182 42.059 -0.130 0.000 1.154 47 L HN 0.380 nan 8.230 nan 0.000 0.462 48 S N 4.289 119.901 115.700 -0.148 0.000 2.448 48 S HA 0.449 4.900 4.470 -0.031 0.000 0.320 48 S C -0.573 173.895 174.600 -0.219 0.000 1.071 48 S CA -0.668 57.442 58.200 -0.149 0.000 1.113 48 S CB 0.803 63.938 63.200 -0.109 0.000 0.972 48 S HN 0.350 nan 8.310 nan 0.000 0.465 49 V N 5.343 125.096 119.914 -0.268 0.000 2.334 49 V HA 0.451 4.553 4.120 -0.031 0.000 0.281 49 V C -0.167 175.701 176.094 -0.377 0.000 1.016 49 V CA -0.644 61.388 62.300 -0.447 0.000 0.832 49 V CB 1.342 32.811 31.823 -0.590 0.000 0.999 49 V HN 0.872 nan 8.190 nan 0.000 0.439 50 S N 5.015 120.551 115.700 -0.274 0.000 2.426 50 S HA 0.441 4.892 4.470 -0.031 0.000 0.236 50 S C -0.328 174.335 174.600 0.105 0.000 1.368 50 S CA -0.396 57.750 58.200 -0.090 0.000 1.154 50 S CB 0.102 63.280 63.200 -0.037 0.000 1.037 50 S HN 0.643 nan 8.310 nan 0.000 0.481 51 Y N 0.864 121.143 120.300 -0.035 0.000 2.607 51 Y HA 0.179 4.712 4.550 -0.029 0.000 0.266 51 Y C 1.554 177.442 175.900 -0.021 0.000 1.178 51 Y CA -1.658 56.422 58.100 -0.033 0.000 1.226 51 Y CB -0.606 37.827 38.460 -0.044 0.000 1.144 51 Y HN 0.486 nan 8.280 nan 0.000 0.528 52 D N 0.254 120.728 120.400 0.124 0.000 2.106 52 D HA -0.188 4.433 4.640 -0.031 0.000 0.191 52 D C 1.489 177.824 176.300 0.058 0.000 0.997 52 D CA 1.621 55.661 54.000 0.066 0.000 0.834 52 D CB 0.351 41.173 40.800 0.035 0.000 0.956 52 D HN 0.015 nan 8.370 nan 0.000 0.448 53 Q N -0.081 119.755 119.800 0.061 0.000 2.211 53 Q HA 0.366 4.687 4.340 -0.031 0.000 0.231 53 Q C -0.744 175.299 176.000 0.070 0.000 0.865 53 Q CA -0.247 55.588 55.803 0.053 0.000 0.997 53 Q CB 0.348 29.111 28.738 0.043 0.000 1.101 53 Q HN 0.340 nan 8.270 nan 0.000 0.468 54 A N 1.028 123.897 122.820 0.081 0.000 2.531 54 A HA 0.190 4.491 4.320 -0.031 0.000 0.236 54 A C 0.459 178.143 177.584 0.166 0.000 1.062 54 A CA 0.563 52.665 52.037 0.107 0.000 0.760 54 A CB 0.148 19.176 19.000 0.047 0.000 0.995 54 A HN 0.218 nan 8.150 nan 0.000 0.501 55 T N 1.158 115.854 114.554 0.237 0.000 3.009 55 T HA 0.521 4.853 4.350 -0.031 0.000 0.346 55 T C 0.036 174.831 174.700 0.159 0.000 1.092 55 T CA 0.007 62.206 62.100 0.166 0.000 1.080 55 T CB -0.276 68.652 68.868 0.101 0.000 1.037 55 T HN 1.161 nan 8.240 nan 0.000 0.487 56 S N 4.212 119.915 115.700 0.004 0.000 2.593 56 S HA 0.534 4.985 4.470 -0.031 0.000 0.269 56 S C 0.885 175.367 174.600 -0.198 0.000 1.334 56 S CA -0.815 57.123 58.200 -0.436 0.000 1.015 56 S CB 1.021 64.001 63.200 -0.366 0.000 0.912 56 S HN 0.706 nan 8.310 nan 0.000 0.541 57 L N 0.022 121.113 121.223 -0.221 0.000 2.738 57 L HA 0.449 4.770 4.340 -0.031 0.000 0.175 57 L C 1.129 177.979 176.870 -0.033 0.000 1.125 57 L CA -0.036 54.757 54.840 -0.078 0.000 0.857 57 L CB 0.105 42.139 42.059 -0.043 0.000 1.300 57 L HN 0.519 nan 8.230 nan 0.000 0.499 58 R N -0.226 120.246 120.500 -0.047 0.000 2.799 58 R HA 0.591 4.912 4.340 -0.031 0.000 0.270 58 R C -1.610 174.651 176.300 -0.065 0.000 1.010 58 R CA -0.681 55.414 56.100 -0.009 0.000 0.916 58 R CB 3.238 33.529 30.300 -0.016 0.000 1.228 58 R HN -0.015 nan 8.270 nan 0.000 0.469 59 I N 2.064 122.567 120.570 -0.111 0.000 2.545 59 I HA 0.500 4.651 4.170 -0.031 0.000 0.292 59 I C -1.605 174.436 176.117 -0.125 0.000 1.040 59 I CA -0.937 60.213 61.300 -0.249 0.000 1.068 59 I CB 1.811 39.399 38.000 -0.686 0.000 1.251 59 I HN 0.545 nan 8.210 nan 0.000 0.424 60 L N 7.265 128.455 121.223 -0.055 0.000 2.424 60 L HA 0.589 4.910 4.340 -0.031 0.000 0.258 60 L C -1.784 175.105 176.870 0.032 0.000 0.995 60 L CA -0.437 54.394 54.840 -0.015 0.000 0.821 60 L CB 2.044 44.101 42.059 -0.004 0.000 1.383 60 L HN 0.611 nan 8.230 nan 0.000 0.410 61 N N 2.250 120.963 118.700 0.021 0.000 2.501 61 N HA 0.237 4.958 4.740 -0.031 0.000 0.245 61 N C -0.550 174.967 175.510 0.011 0.000 0.974 61 N CA -0.392 52.680 53.050 0.037 0.000 0.941 61 N CB 0.647 39.146 38.487 0.021 0.000 1.122 61 N HN 0.800 nan 8.380 nan 0.000 0.507 62 N N 3.097 121.806 118.700 0.016 0.000 2.313 62 N HA 0.139 4.860 4.740 -0.031 0.000 0.207 62 N C 1.037 176.439 175.510 -0.179 0.000 1.141 62 N CA 0.376 53.414 53.050 -0.021 0.000 0.830 62 N CB -0.102 38.422 38.487 0.062 0.000 1.008 62 N HN 0.668 nan 8.380 nan 0.000 0.481 63 G N -0.219 108.496 108.800 -0.142 0.000 2.225 63 G HA2 -0.338 3.603 3.960 -0.031 0.000 0.254 63 G HA3 -0.338 3.603 3.960 -0.031 0.000 0.254 63 G C 0.647 175.421 174.900 -0.210 0.000 0.988 63 G CA 0.622 45.586 45.100 -0.227 0.000 0.625 63 G HN 0.617 nan 8.290 nan 0.000 0.527 64 H N -0.089 119.048 119.070 0.111 0.000 2.788 64 H HA 0.679 5.249 4.556 0.023 0.000 0.262 64 H C 1.105 176.571 175.328 0.231 0.000 0.968 64 H CA 0.983 57.161 56.048 0.217 0.000 1.218 64 H CB 0.943 30.772 29.762 0.111 0.000 1.443 64 H HN 1.090 nan 8.280 nan 0.000 0.478 65 A N 0.466 123.393 122.820 0.178 0.000 2.490 65 A HA 0.390 4.691 4.320 -0.031 0.000 0.292 65 A C -1.631 175.972 177.584 0.032 0.000 1.047 65 A CA -0.929 51.118 52.037 0.018 0.000 0.632 65 A CB -0.100 18.801 19.000 -0.164 0.000 1.323 65 A HN 0.228 nan 8.150 nan 0.000 0.448 66 F N 0.482 120.432 119.950 -0.001 0.000 2.384 66 F HA 0.789 5.286 4.527 -0.050 0.000 0.338 66 F C -0.228 175.563 175.800 -0.014 0.000 1.103 66 F CA -0.490 57.490 58.000 -0.034 0.000 1.157 66 F CB 0.877 39.844 39.000 -0.055 0.000 1.167 66 F HN 0.458 nan 8.300 nan 0.000 0.529 67 N N 2.310 121.164 118.700 0.258 0.000 2.430 67 N HA 0.447 5.168 4.740 -0.031 0.000 0.290 67 N C -1.719 173.863 175.510 0.120 0.000 1.063 67 N CA -0.755 52.392 53.050 0.163 0.000 0.883 67 N CB 2.384 40.925 38.487 0.090 0.000 1.465 67 N HN 0.513 nan 8.380 nan 0.000 0.493 68 V N 1.229 121.221 119.914 0.131 0.000 2.364 68 V HA 0.313 4.414 4.120 -0.031 0.000 0.272 68 V C 0.205 176.325 176.094 0.042 0.000 1.036 68 V CA -0.478 61.811 62.300 -0.019 0.000 0.880 68 V CB 0.946 32.752 31.823 -0.029 0.000 0.991 68 V HN 0.648 nan 8.190 nan 0.000 0.460 69 E N 3.688 123.844 120.200 -0.074 0.000 2.231 69 E HA 0.634 4.965 4.350 -0.031 0.000 0.277 69 E C -1.361 175.139 176.600 -0.166 0.000 0.999 69 E CA -0.324 56.077 56.400 0.001 0.000 0.827 69 E CB 1.104 30.803 29.700 -0.001 0.000 1.101 69 E HN 0.436 nan 8.360 nan 0.000 0.393 70 F N 1.293 121.265 119.950 0.038 0.000 2.575 70 F HA 0.248 4.757 4.527 -0.031 0.000 0.330 70 F C -0.045 175.788 175.800 0.055 0.000 1.056 70 F CA -1.016 57.012 58.000 0.047 0.000 0.964 70 F CB 1.303 40.312 39.000 0.015 0.000 1.258 70 F HN 0.353 nan 8.300 nan 0.000 0.484 71 D N 1.285 121.829 120.400 0.240 0.000 2.336 71 D HA 0.104 4.725 4.640 -0.031 0.000 0.249 71 D C -0.170 176.250 176.300 0.200 0.000 1.213 71 D CA -0.282 53.821 54.000 0.173 0.000 0.870 71 D CB 0.458 41.332 40.800 0.123 0.000 1.076 71 D HN 0.528 nan 8.370 nan 0.000 0.483 72 D N 1.139 121.676 120.400 0.228 0.000 2.559 72 D HA -0.042 4.579 4.640 -0.031 0.000 0.234 72 D C 0.911 177.383 176.300 0.286 0.000 1.226 72 D CA -0.226 53.935 54.000 0.268 0.000 0.830 72 D CB -0.305 40.775 40.800 0.468 0.000 1.028 72 D HN 0.201 nan 8.370 nan 0.000 0.492 73 S N -1.179 114.641 115.700 0.200 0.000 2.515 73 S HA -0.007 4.445 4.470 -0.031 0.000 0.231 73 S C 0.785 175.464 174.600 0.132 0.000 0.987 73 S CA 0.220 58.526 58.200 0.176 0.000 0.936 73 S CB -0.054 63.219 63.200 0.123 0.000 0.766 73 S HN 0.321 nan 8.310 nan 0.000 0.528 74 Q N -0.331 119.527 119.800 0.097 0.000 2.687 74 Q HA 0.350 4.671 4.340 -0.031 0.000 0.305 74 Q C -1.688 174.318 176.000 0.008 0.000 1.006 74 Q CA -0.928 54.904 55.803 0.048 0.000 0.763 74 Q CB 0.994 29.759 28.738 0.044 0.000 1.506 74 Q HN 0.035 nan 8.270 nan 0.000 0.459 75 D N 1.154 121.546 120.400 -0.014 0.000 2.934 75 D HA 0.090 4.711 4.640 -0.031 0.000 0.237 75 D C 0.074 176.373 176.300 -0.001 0.000 1.158 75 D CA 0.379 54.358 54.000 -0.035 0.000 0.971 75 D CB 0.341 41.114 40.800 -0.045 0.000 1.123 75 D HN 0.280 nan 8.370 nan 0.000 0.467 76 K N 0.402 120.813 120.400 0.019 0.000 1.995 76 K HA 0.125 4.426 4.320 -0.031 0.000 0.207 76 K C 0.924 177.559 176.600 0.058 0.000 1.041 76 K CA 0.637 56.949 56.287 0.041 0.000 0.942 76 K CB 0.348 32.884 32.500 0.059 0.000 0.731 76 K HN 0.086 nan 8.250 nan 0.000 0.439 77 A N 1.661 124.510 122.820 0.049 0.000 2.277 77 A HA 0.493 4.794 4.320 -0.031 0.000 0.318 77 A C -0.494 177.182 177.584 0.153 0.000 1.339 77 A CA -0.685 51.415 52.037 0.105 0.000 0.875 77 A CB 0.217 19.121 19.000 -0.161 0.000 1.158 77 A HN 0.082 nan 8.150 nan 0.000 0.514 78 V N 0.447 120.482 119.914 0.202 0.000 3.074 78 V HA 0.904 5.006 4.120 -0.031 0.000 0.314 78 V C -0.926 175.206 176.094 0.064 0.000 1.117 78 V CA -1.098 61.279 62.300 0.127 0.000 1.014 78 V CB 1.742 33.571 31.823 0.010 0.000 1.057 78 V HN 0.726 nan 8.190 nan 0.000 0.438 79 L N 2.872 124.070 121.223 -0.042 0.000 2.385 79 L HA 0.856 5.177 4.340 -0.031 0.000 0.273 79 L C -0.326 176.452 176.870 -0.153 0.000 0.990 79 L CA -0.026 54.669 54.840 -0.241 0.000 0.821 79 L CB 1.566 43.245 42.059 -0.633 0.000 1.279 79 L HN 1.095 nan 8.230 nan 0.000 0.412 80 K N 2.832 123.132 120.400 -0.167 0.000 2.556 80 K HA 0.904 5.205 4.320 -0.031 0.000 0.289 80 K C -0.196 176.323 176.600 -0.134 0.000 1.040 80 K CA -0.549 55.676 56.287 -0.103 0.000 0.894 80 K CB 1.084 33.554 32.500 -0.050 0.000 1.547 80 K HN 0.909 nan 8.250 nan 0.000 0.417 81 G N -0.460 108.285 108.800 -0.092 0.000 2.527 81 G HA2 0.151 4.092 3.960 -0.031 0.000 0.227 81 G HA3 0.151 4.092 3.960 -0.031 0.000 0.227 81 G C 0.596 175.437 174.900 -0.099 0.000 1.291 81 G CA 0.562 45.615 45.100 -0.078 0.000 0.904 81 G HN 1.703 nan 8.290 nan 0.000 0.577 82 G N -0.267 108.499 108.800 -0.056 0.000 2.652 82 G HA2 -0.077 3.864 3.960 -0.031 0.000 0.318 82 G HA3 -0.077 3.864 3.960 -0.031 0.000 0.318 82 G C -0.333 174.566 174.900 -0.001 0.000 1.295 82 G CA 2.030 47.119 45.100 -0.019 0.000 0.999 82 G HN 1.563 nan 8.290 nan 0.000 0.548 83 P HA 0.284 nan 4.420 nan 0.000 0.255 83 P C 0.648 177.914 177.300 -0.058 0.000 1.248 83 P CA 0.167 63.259 63.100 -0.013 0.000 0.807 83 P CB -0.006 31.705 31.700 0.017 0.000 1.150 84 L N 0.239 121.394 121.223 -0.114 0.000 2.395 84 L HA 0.366 4.688 4.340 -0.031 0.000 0.269 84 L C 0.187 177.069 176.870 0.020 0.000 1.133 84 L CA -0.257 54.532 54.840 -0.086 0.000 0.812 84 L CB 0.248 42.168 42.059 -0.232 0.000 1.125 84 L HN -0.265 nan 8.230 nan 0.000 0.452 85 D N 1.792 122.255 120.400 0.105 0.000 2.425 85 D HA 0.582 5.203 4.640 -0.031 0.000 0.240 85 D C 0.406 176.753 176.300 0.077 0.000 1.080 85 D CA 0.498 54.538 54.000 0.066 0.000 0.836 85 D CB 1.771 42.597 40.800 0.043 0.000 1.125 85 D HN 0.786 nan 8.370 nan 0.000 0.525 86 G N 2.079 110.892 108.800 0.022 0.000 2.545 86 G HA2 -0.136 3.805 3.960 -0.031 0.000 0.216 86 G HA3 -0.136 3.805 3.960 -0.031 0.000 0.216 86 G C -0.534 174.362 174.900 -0.007 0.000 1.314 86 G CA -0.664 44.413 45.100 -0.038 0.000 0.906 86 G HN 0.488 nan 8.290 nan 0.000 0.563 87 T N 0.335 114.819 114.554 -0.117 0.000 2.855 87 T HA 0.650 4.981 4.350 -0.031 0.000 0.281 87 T C -1.293 173.261 174.700 -0.243 0.000 1.007 87 T CA -0.081 61.962 62.100 -0.095 0.000 1.009 87 T CB 1.588 70.376 68.868 -0.132 0.000 0.983 87 T HN 0.534 nan 8.240 nan 0.000 0.455 88 Y N 1.498 121.678 120.300 -0.200 0.000 2.331 88 Y HA 0.449 4.979 4.550 -0.033 0.000 0.334 88 Y C 0.689 176.462 175.900 -0.212 0.000 0.960 88 Y CA -1.031 56.939 58.100 -0.217 0.000 1.130 88 Y CB 1.297 39.667 38.460 -0.150 0.000 1.164 88 Y HN 0.329 nan 8.280 nan 0.000 0.458 89 R N 2.823 123.095 120.500 -0.380 0.000 2.297 89 R HA 0.359 4.681 4.340 -0.031 0.000 0.308 89 R C -0.870 175.336 176.300 -0.158 0.000 1.029 89 R CA -1.102 54.789 56.100 -0.349 0.000 0.929 89 R CB 1.236 31.110 30.300 -0.710 0.000 1.046 89 R HN 0.534 nan 8.270 nan 0.000 0.461 90 L N 4.097 125.269 121.223 -0.086 0.000 2.410 90 L HA 0.104 4.425 4.340 -0.031 0.000 0.273 90 L C 0.506 177.260 176.870 -0.193 0.000 1.152 90 L CA 0.832 55.425 54.840 -0.411 0.000 0.855 90 L CB 0.555 42.198 42.059 -0.694 0.000 1.129 90 L HN 0.815 nan 8.230 nan 0.000 0.463 91 I N 2.090 122.606 120.570 -0.090 0.000 4.197 91 I HA 0.251 4.402 4.170 -0.031 0.000 0.307 91 I C 0.058 176.256 176.117 0.135 0.000 1.236 91 I CA -0.016 61.353 61.300 0.115 0.000 1.321 91 I CB 0.291 38.395 38.000 0.172 0.000 1.309 91 I HN 0.755 nan 8.210 nan 0.000 0.450 92 Q N 1.265 121.085 119.800 0.034 0.000 2.435 92 Q HA 0.478 4.800 4.340 -0.031 0.000 0.282 92 Q C -1.903 174.148 176.000 0.085 0.000 1.020 92 Q CA -0.724 55.165 55.803 0.143 0.000 0.820 92 Q CB 2.698 31.479 28.738 0.071 0.000 1.436 92 Q HN 0.246 nan 8.270 nan 0.000 0.395 93 I N 4.323 125.006 120.570 0.188 0.000 2.499 93 I HA 0.452 4.604 4.170 -0.031 0.000 0.288 93 I C -0.644 175.486 176.117 0.022 0.000 1.048 93 I CA -0.682 60.665 61.300 0.078 0.000 1.062 93 I CB 1.680 39.825 38.000 0.242 0.000 1.238 93 I HN 0.658 nan 8.210 nan 0.000 0.426 94 H N 5.266 124.266 119.070 -0.117 0.000 2.977 94 H HA 0.658 5.198 4.556 -0.027 0.000 0.350 94 H C -1.770 173.186 175.328 -0.620 0.000 1.238 94 H CA -1.212 54.535 56.048 -0.501 0.000 1.124 94 H CB 2.701 32.258 29.762 -0.341 0.000 1.866 94 H HN 0.523 nan 8.280 nan 0.000 0.550 95 M N 1.800 120.913 119.600 -0.811 0.000 2.464 95 M HA 0.306 4.767 4.480 -0.031 0.000 0.308 95 M C -1.743 174.278 176.300 -0.465 0.000 1.127 95 M CA -0.669 54.278 55.300 -0.589 0.000 0.913 95 M CB 2.262 34.489 32.600 -0.620 0.000 1.689 95 M HN 0.680 nan 8.290 nan 0.000 0.445 96 H N 3.005 122.006 119.070 -0.116 0.000 2.476 96 H HA 0.583 5.124 4.556 -0.026 0.000 0.328 96 H C -1.192 174.140 175.328 0.005 0.000 1.073 96 H CA -0.394 55.655 56.048 0.002 0.000 1.229 96 H CB 2.063 31.855 29.762 0.049 0.000 1.432 96 H HN 0.534 nan 8.280 nan 0.000 0.477 97 V N 2.671 122.676 119.914 0.151 0.000 2.962 97 V HA 0.720 4.821 4.120 -0.031 0.000 0.313 97 V C 0.004 176.228 176.094 0.217 0.000 1.099 97 V CA -0.446 61.931 62.300 0.129 0.000 0.971 97 V CB 2.280 34.155 31.823 0.087 0.000 1.028 97 V HN 0.896 nan 8.190 nan 0.000 0.430 98 G N 1.799 110.703 108.800 0.173 0.000 2.613 98 G HA2 0.480 4.421 3.960 -0.031 0.000 0.303 98 G HA3 0.480 4.421 3.960 -0.031 0.000 0.303 98 G C 0.711 175.719 174.900 0.181 0.000 1.312 98 G CA 0.247 45.491 45.100 0.240 0.000 1.036 98 G HN 1.183 nan 8.290 nan 0.000 0.513 99 S N -1.546 114.266 115.700 0.187 0.000 2.492 99 S HA 0.292 4.743 4.470 -0.031 0.000 0.218 99 S C 0.361 175.022 174.600 0.101 0.000 1.016 99 S CA 0.107 58.384 58.200 0.129 0.000 0.916 99 S CB 0.052 63.328 63.200 0.127 0.000 0.791 99 S HN 0.169 nan 8.310 nan 0.000 0.513 100 L N 2.074 123.358 121.223 0.102 0.000 2.370 100 L HA 0.537 4.858 4.340 -0.031 0.000 0.266 100 L C 0.213 177.114 176.870 0.052 0.000 1.002 100 L CA -0.508 54.373 54.840 0.069 0.000 0.818 100 L CB 1.516 43.612 42.059 0.062 0.000 1.325 100 L HN -0.120 nan 8.230 nan 0.000 0.418 101 D N 1.757 122.180 120.400 0.039 0.000 2.228 101 D HA -0.111 4.510 4.640 -0.031 0.000 0.203 101 D C 1.647 177.941 176.300 -0.009 0.000 0.988 101 D CA 1.468 55.485 54.000 0.028 0.000 0.864 101 D CB 0.206 41.022 40.800 0.027 0.000 0.928 101 D HN 0.815 nan 8.370 nan 0.000 0.469 102 G N -0.361 108.423 108.800 -0.026 0.000 3.026 102 G HA2 0.015 3.956 3.960 -0.031 0.000 0.208 102 G HA3 0.015 3.956 3.960 -0.031 0.000 0.208 102 G C 0.332 175.163 174.900 -0.115 0.000 1.169 102 G CA -0.080 44.974 45.100 -0.077 0.000 0.788 102 G HN 0.365 nan 8.290 nan 0.000 0.533 103 Q N -3.167 116.576 119.800 -0.095 0.000 2.534 103 Q HA 0.618 4.939 4.340 -0.031 0.000 0.290 103 Q C 0.110 175.979 176.000 -0.218 0.000 0.991 103 Q CA -0.514 55.162 55.803 -0.211 0.000 0.783 103 Q CB 1.598 30.291 28.738 -0.075 0.000 1.470 103 Q HN 0.359 nan 8.270 nan 0.000 0.406 104 G N 0.623 109.076 108.800 -0.577 0.000 3.345 104 G HA2 -0.167 3.775 3.960 -0.031 0.000 0.199 104 G HA3 -0.167 3.775 3.960 -0.031 0.000 0.199 104 G C 0.053 174.720 174.900 -0.389 0.000 1.057 104 G CA 0.076 44.951 45.100 -0.375 0.000 0.865 104 G HN 1.135 nan 8.290 nan 0.000 0.449 105 S N 0.518 116.041 115.700 -0.295 0.000 2.603 105 S HA 0.598 5.049 4.470 -0.031 0.000 0.268 105 S C 0.814 175.310 174.600 -0.173 0.000 1.317 105 S CA 0.602 58.780 58.200 -0.036 0.000 1.012 105 S CB 2.104 65.482 63.200 0.297 0.000 0.926 105 S HN 0.370 nan 8.310 nan 0.000 0.539 106 E N 0.499 120.702 120.200 0.005 0.000 2.099 106 E HA 0.036 4.367 4.350 -0.031 0.000 0.191 106 E C -0.128 176.414 176.600 -0.096 0.000 0.962 106 E CA 0.483 56.853 56.400 -0.050 0.000 0.826 106 E CB -0.099 29.529 29.700 -0.121 0.000 0.788 106 E HN 0.765 nan 8.360 nan 0.000 0.461 107 H N 0.591 119.735 119.070 0.122 0.000 2.562 107 H HA 0.152 4.689 4.556 -0.032 0.000 0.352 107 H C 0.010 175.451 175.328 0.189 0.000 1.125 107 H CA 0.293 56.419 56.048 0.129 0.000 1.379 107 H CB 1.079 30.952 29.762 0.185 0.000 1.464 107 H HN 0.000 nan 8.280 nan 0.000 0.563 108 T N -0.682 113.942 114.554 0.117 0.000 2.916 108 T HA 0.609 4.940 4.350 -0.031 0.000 0.292 108 T C -0.795 173.832 174.700 -0.122 0.000 1.055 108 T CA -1.008 61.060 62.100 -0.053 0.000 1.009 108 T CB 1.312 70.107 68.868 -0.122 0.000 1.118 108 T HN 0.265 nan 8.240 nan 0.000 0.497 109 V N 2.313 122.109 119.914 -0.196 0.000 2.376 109 V HA 0.357 4.458 4.120 -0.031 0.000 0.287 109 V C -0.514 175.465 176.094 -0.192 0.000 1.015 109 V CA -0.623 61.538 62.300 -0.232 0.000 0.834 109 V CB 0.772 32.511 31.823 -0.139 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.989 125.274 120.400 -0.191 0.000 2.689 110 D HA -0.173 4.448 4.640 -0.031 0.000 0.237 110 D C 1.070 177.298 176.300 -0.120 0.000 1.148 110 D CA 0.865 54.785 54.000 -0.133 0.000 0.656 110 D CB -0.432 40.302 40.800 -0.109 0.000 1.050 110 D HN 0.784 nan 8.370 nan 0.000 0.426 111 K N -2.526 117.795 120.400 -0.131 0.000 3.584 111 K HA -0.256 4.045 4.320 -0.031 0.000 0.300 111 K C 0.589 177.093 176.600 -0.160 0.000 1.285 111 K CA 1.452 57.666 56.287 -0.122 0.000 1.008 111 K CB -1.255 31.192 32.500 -0.088 0.000 1.271 111 K HN 0.589 nan 8.250 nan 0.000 0.447 112 K N 2.370 122.648 120.400 -0.204 0.000 2.368 112 K HA 0.130 4.432 4.320 -0.031 0.000 0.282 112 K C -0.432 175.942 176.600 -0.376 0.000 1.035 112 K CA 0.245 56.355 56.287 -0.295 0.000 0.973 112 K CB 0.446 32.735 32.500 -0.352 0.000 0.957 112 K HN 0.024 nan 8.250 nan 0.000 0.474 113 K N 3.097 123.266 120.400 -0.385 0.000 2.164 113 K HA 0.245 4.546 4.320 -0.031 0.000 0.258 113 K C -0.944 175.391 176.600 -0.442 0.000 0.951 113 K CA -0.664 55.404 56.287 -0.365 0.000 0.844 113 K CB 1.097 33.384 32.500 -0.356 0.000 1.099 113 K HN 0.368 nan 8.250 nan 0.000 0.435 114 Y N -0.090 120.062 120.300 -0.247 0.000 2.458 114 Y HA 0.227 4.758 4.550 -0.032 0.000 0.322 114 Y C 1.403 177.248 175.900 -0.091 0.000 1.259 114 Y CA -0.278 57.736 58.100 -0.142 0.000 1.302 114 Y CB 1.182 39.597 38.460 -0.076 0.000 1.314 114 Y HN 0.757 nan 8.280 nan 0.000 0.509 115 A N 0.930 123.832 122.820 0.137 0.000 2.019 115 A HA 0.317 4.618 4.320 -0.031 0.000 0.219 115 A C 0.785 178.420 177.584 0.085 0.000 1.164 115 A CA 1.703 53.789 52.037 0.082 0.000 0.644 115 A CB -0.566 18.496 19.000 0.104 0.000 0.805 115 A HN 0.762 nan 8.150 nan 0.000 0.449 116 A N -1.829 121.070 122.820 0.132 0.000 2.586 116 A HA 0.661 4.962 4.320 -0.031 0.000 0.290 116 A C -1.033 176.633 177.584 0.136 0.000 1.086 116 A CA -0.230 51.863 52.037 0.094 0.000 0.665 116 A CB 0.712 19.734 19.000 0.037 0.000 1.279 116 A HN 0.215 nan 8.150 nan 0.000 0.423 117 E N 0.382 120.621 120.200 0.066 0.000 2.278 117 E HA 0.510 4.841 4.350 -0.031 0.000 0.272 117 E C -1.924 174.600 176.600 -0.127 0.000 0.890 117 E CA -0.646 55.758 56.400 0.007 0.000 0.770 117 E CB 1.415 31.136 29.700 0.033 0.000 1.212 117 E HN 0.498 nan 8.360 nan 0.000 0.415 118 L N 3.845 125.006 121.223 -0.104 0.000 2.334 118 L HA 0.390 4.711 4.340 -0.031 0.000 0.277 118 L C -0.764 176.102 176.870 -0.007 0.000 1.075 118 L CA -0.120 54.655 54.840 -0.109 0.000 0.804 118 L CB 0.946 42.995 42.059 -0.017 0.000 1.174 118 L HN 0.646 nan 8.230 nan 0.000 0.438 119 H N 4.339 123.324 119.070 -0.141 0.000 2.800 119 H HA 0.429 4.966 4.556 -0.032 0.000 0.322 119 H C -1.025 174.161 175.328 -0.237 0.000 0.979 119 H CA -0.938 55.034 56.048 -0.128 0.000 1.277 119 H CB 1.469 31.162 29.762 -0.116 0.000 1.484 119 H HN 0.289 nan 8.280 nan 0.000 0.512 120 L N 4.728 125.979 121.223 0.046 0.000 2.264 120 L HA 0.216 4.537 4.340 -0.031 0.000 0.287 120 L C -0.368 176.455 176.870 -0.080 0.000 1.039 120 L CA -0.474 54.345 54.840 -0.035 0.000 0.829 120 L CB 1.167 43.283 42.059 0.094 0.000 1.211 120 L HN 0.381 nan 8.230 nan 0.000 0.427 121 V N 3.189 123.005 119.914 -0.163 0.000 2.432 121 V HA 0.359 4.460 4.120 -0.031 0.000 0.275 121 V C -0.291 175.707 176.094 -0.160 0.000 1.043 121 V CA -0.569 61.698 62.300 -0.056 0.000 0.925 121 V CB 0.625 32.498 31.823 0.083 0.000 0.985 121 V HN 0.661 nan 8.190 nan 0.000 0.466 122 H N 3.318 122.463 119.070 0.126 0.000 2.747 122 H HA 0.683 5.222 4.556 -0.029 0.000 0.371 122 H C -0.719 174.846 175.328 0.396 0.000 1.161 122 H CA -0.679 55.477 56.048 0.179 0.000 1.167 122 H CB 1.731 31.546 29.762 0.088 0.000 1.732 122 H HN 0.794 nan 8.280 nan 0.000 0.544 123 W N 0.941 122.481 121.300 0.400 0.000 2.819 123 W HA 0.416 5.056 4.660 -0.032 0.000 0.337 123 W C -0.864 175.641 176.519 -0.022 0.000 1.077 123 W CA -0.911 56.598 57.345 0.274 0.000 1.226 123 W CB 1.052 30.678 29.460 0.277 0.000 1.419 123 W HN 0.447 nan 8.180 nan 0.000 0.502 124 N N 3.321 121.950 118.700 -0.119 0.000 2.429 124 N HA -0.010 4.711 4.740 -0.031 0.000 0.271 124 N C 0.700 176.071 175.510 -0.232 0.000 1.272 124 N CA 0.670 53.294 53.050 -0.709 0.000 0.921 124 N CB 0.824 38.997 38.487 -0.522 0.000 1.128 124 N HN 0.532 nan 8.380 nan 0.000 0.481 128 Y N 1.203 121.563 120.300 0.100 0.000 2.531 128 Y HA 0.376 4.907 4.550 -0.032 0.000 0.249 128 Y C 1.713 177.665 175.900 0.086 0.000 1.168 128 Y CA 0.148 58.297 58.100 0.081 0.000 1.226 128 Y CB 1.311 39.804 38.460 0.055 0.000 1.177 128 Y HN 0.405 nan 8.280 nan 0.000 0.527 129 G N 0.879 109.858 108.800 0.298 0.000 3.444 129 G HA2 -0.342 3.599 3.960 -0.031 0.000 0.222 129 G HA3 -0.342 3.599 3.960 -0.031 0.000 0.222 129 G C -0.040 174.912 174.900 0.087 0.000 1.358 129 G CA 0.761 45.982 45.100 0.202 0.000 0.880 129 G HN 0.480 nan 8.290 nan 0.000 0.555 130 D N -2.006 118.213 120.400 -0.301 0.000 2.665 130 D HA 0.540 5.161 4.640 -0.031 0.000 0.287 130 D C 0.530 176.126 176.300 -1.173 0.000 1.266 130 D CA -0.187 53.224 54.000 -0.981 0.000 0.830 130 D CB -0.144 40.410 40.800 -0.410 0.000 1.356 130 D HN 0.316 nan 8.370 nan 0.000 0.437 131 F N 0.889 119.915 119.950 -1.540 0.000 2.126 131 F HA 0.044 4.554 4.527 -0.028 0.000 0.299 131 F C 2.183 177.731 175.800 -0.419 0.000 1.096 131 F CA 2.611 60.032 58.000 -0.965 0.000 1.255 131 F CB -0.422 38.161 39.000 -0.695 0.000 0.997 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N -0.424 108.225 108.800 -0.253 0.000 2.440 132 G HA2 -0.302 3.639 3.960 -0.031 0.000 0.218 132 G HA3 -0.302 3.639 3.960 -0.031 0.000 0.218 132 G C 1.661 176.403 174.900 -0.264 0.000 1.154 132 G CA 0.988 45.968 45.100 -0.200 0.000 0.767 132 G HN 0.228 nan 8.290 nan 0.000 0.552 133 K N 0.739 120.984 120.400 -0.257 0.000 2.116 133 K HA 0.285 4.587 4.320 -0.031 0.000 0.203 133 K C 2.765 179.173 176.600 -0.320 0.000 1.052 133 K CA 1.057 57.210 56.287 -0.223 0.000 0.952 133 K CB -0.596 31.827 32.500 -0.127 0.000 0.729 133 K HN 0.173 nan 8.250 nan 0.000 0.446 134 A N 0.462 123.095 122.820 -0.312 0.000 1.908 134 A HA -0.144 4.158 4.320 -0.031 0.000 0.218 134 A C 2.092 179.456 177.584 -0.367 0.000 1.181 134 A CA 2.021 53.898 52.037 -0.265 0.000 0.627 134 A CB -1.030 17.974 19.000 0.005 0.000 0.818 134 A HN 0.183 nan 8.150 nan 0.000 0.445 135 V N -2.498 117.120 119.914 -0.492 0.000 3.026 135 V HA -0.204 3.897 4.120 -0.031 0.000 0.265 135 V C 1.583 177.514 176.094 -0.272 0.000 1.121 135 V CA 1.999 64.053 62.300 -0.410 0.000 1.142 135 V CB -1.168 30.367 31.823 -0.480 0.000 0.730 135 V HN 0.641 nan 8.190 nan 0.000 0.503 136 Q N 0.106 119.733 119.800 -0.288 0.000 2.320 136 Q HA 0.205 4.527 4.340 -0.031 0.000 0.201 136 Q C -0.016 175.832 176.000 -0.254 0.000 0.910 136 Q CA 0.104 55.770 55.803 -0.228 0.000 0.946 136 Q CB 0.277 28.890 28.738 -0.208 0.000 1.062 136 Q HN 0.670 nan 8.270 nan 0.000 0.503 137 Q N 0.178 119.786 119.800 -0.320 0.000 2.342 137 Q HA 0.211 4.532 4.340 -0.031 0.000 0.267 137 Q C -1.979 173.948 176.000 -0.123 0.000 1.038 137 Q CA -2.235 53.384 55.803 -0.306 0.000 0.832 137 Q CB 1.445 29.756 28.738 -0.711 0.000 1.323 137 Q HN -0.094 nan 8.270 nan 0.000 0.448 138 P HA -0.174 nan 4.420 nan 0.000 0.217 138 P C 0.226 177.553 177.300 0.046 0.000 1.148 138 P CA 1.549 64.653 63.100 0.007 0.000 0.828 138 P CB 0.322 32.037 31.700 0.025 0.000 0.783 139 D N -1.517 118.948 120.400 0.108 0.000 2.772 139 D HA 0.155 4.776 4.640 -0.031 0.000 0.272 139 D C 1.481 177.974 176.300 0.322 0.000 1.314 139 D CA -0.491 53.625 54.000 0.193 0.000 0.835 139 D CB -0.856 40.070 40.800 0.210 0.000 1.080 139 D HN 0.040 nan 8.370 nan 0.000 0.482 140 G N 0.155 109.077 108.800 0.203 0.000 2.494 140 G HA2 0.151 4.092 3.960 -0.031 0.000 0.216 140 G HA3 0.151 4.092 3.960 -0.031 0.000 0.216 140 G C 0.666 175.751 174.900 0.309 0.000 1.140 140 G CA 0.210 45.452 45.100 0.236 0.000 0.801 140 G HN 0.282 nan 8.290 nan 0.000 0.536 141 L N -0.202 121.167 121.223 0.242 0.000 2.323 141 L HA 0.755 5.076 4.340 -0.031 0.000 0.265 141 L C -0.684 176.238 176.870 0.087 0.000 1.012 141 L CA -1.159 53.834 54.840 0.255 0.000 0.820 141 L CB 2.422 44.526 42.059 0.075 0.000 1.334 141 L HN 0.009 nan 8.230 nan 0.000 0.427 142 A N 1.938 124.752 122.820 -0.010 0.000 2.375 142 A HA 0.712 5.013 4.320 -0.031 0.000 0.291 142 A C -1.049 176.384 177.584 -0.252 0.000 1.160 142 A CA -0.418 51.389 52.037 -0.383 0.000 0.747 142 A CB 1.395 19.889 19.000 -0.844 0.000 1.170 142 A HN 0.340 nan 8.150 nan 0.000 0.458 143 V N 3.341 122.948 119.914 -0.513 0.000 2.417 143 V HA 0.387 4.488 4.120 -0.031 0.000 0.291 143 V C -0.443 175.456 176.094 -0.326 0.000 1.024 143 V CA -0.565 61.431 62.300 -0.507 0.000 0.861 143 V CB 1.433 32.561 31.823 -1.159 0.000 0.985 143 V HN 0.805 nan 8.190 nan 0.000 0.436 144 L N 4.897 126.092 121.223 -0.046 0.000 2.265 144 L HA 0.760 5.081 4.340 -0.031 0.000 0.288 144 L C 0.614 177.582 176.870 0.163 0.000 1.058 144 L CA 0.463 55.325 54.840 0.037 0.000 0.809 144 L CB 0.851 42.960 42.059 0.083 0.000 1.179 144 L HN 0.732 nan 8.230 nan 0.000 0.429 145 G N 6.464 115.391 108.800 0.211 0.000 2.368 145 G HA2 0.629 4.571 3.960 -0.031 0.000 0.320 145 G HA3 0.629 4.571 3.960 -0.031 0.000 0.320 145 G C -0.913 173.942 174.900 -0.076 0.000 1.158 145 G CA -0.419 44.828 45.100 0.245 0.000 0.912 145 G HN 0.575 nan 8.290 nan 0.000 0.456 146 I N 1.943 122.446 120.570 -0.112 0.000 2.447 146 I HA 0.318 4.469 4.170 -0.031 0.000 0.287 146 I C -0.749 175.230 176.117 -0.230 0.000 1.023 146 I CA -0.669 60.524 61.300 -0.178 0.000 1.083 146 I CB 1.886 39.872 38.000 -0.023 0.000 1.245 146 I HN 0.240 nan 8.210 nan 0.000 0.434 147 F N 5.821 125.703 119.950 -0.113 0.000 2.410 147 F HA 0.404 4.911 4.527 -0.032 0.000 0.334 147 F C 0.029 175.732 175.800 -0.161 0.000 1.134 147 F CA -0.387 57.456 58.000 -0.261 0.000 1.227 147 F CB 0.565 39.032 39.000 -0.889 0.000 1.194 147 F HN 0.188 nan 8.300 nan 0.000 0.571 148 L N 2.521 123.840 121.223 0.160 0.000 2.341 148 L HA 0.490 4.811 4.340 -0.031 0.000 0.278 148 L C -0.557 176.445 176.870 0.221 0.000 1.005 148 L CA -0.615 54.313 54.840 0.146 0.000 0.818 148 L CB 1.814 43.939 42.059 0.111 0.000 1.259 148 L HN 0.654 nan 8.230 nan 0.000 0.418 149 K N 2.415 122.935 120.400 0.199 0.000 2.464 149 K HA 0.696 4.997 4.320 -0.031 0.000 0.253 149 K C -1.368 175.317 176.600 0.143 0.000 0.933 149 K CA -0.800 55.614 56.287 0.212 0.000 0.801 149 K CB 1.906 34.568 32.500 0.270 0.000 1.271 149 K HN 0.184 nan 8.250 nan 0.000 0.430 150 V N 3.073 123.057 119.914 0.117 0.000 2.557 150 V HA 0.350 4.451 4.120 -0.031 0.000 0.301 150 V C 0.877 177.020 176.094 0.082 0.000 1.026 150 V CA 1.310 63.668 62.300 0.096 0.000 1.137 150 V CB 0.066 31.935 31.823 0.077 0.000 0.917 150 V HN 1.054 nan 8.190 nan 0.000 0.484 151 G N 3.563 112.410 108.800 0.079 0.000 2.704 151 G HA2 0.386 4.328 3.960 -0.031 0.000 0.118 151 G HA3 0.386 4.328 3.960 -0.031 0.000 0.118 151 G C -0.272 174.665 174.900 0.061 0.000 1.197 151 G CA 0.185 45.324 45.100 0.065 0.000 1.152 151 G HN 0.917 nan 8.290 nan 0.000 0.571 152 S N 0.316 116.050 115.700 0.058 0.000 2.580 152 S HA 0.645 5.096 4.470 -0.031 0.000 0.274 152 S C 0.658 175.298 174.600 0.066 0.000 1.329 152 S CA 0.578 58.811 58.200 0.053 0.000 1.036 152 S CB 1.142 64.369 63.200 0.045 0.000 0.919 152 S HN 1.933 nan 8.310 nan 0.000 0.515 153 A N 1.898 124.755 122.820 0.063 0.000 2.555 153 A HA 0.310 4.611 4.320 -0.031 0.000 0.233 153 A C 0.351 177.986 177.584 0.085 0.000 1.060 153 A CA -0.047 52.035 52.037 0.075 0.000 0.759 153 A CB -0.242 18.793 19.000 0.058 0.000 0.995 153 A HN 0.848 nan 8.150 nan 0.000 0.506 154 K N 3.170 123.638 120.400 0.113 0.000 2.334 154 K HA 0.456 4.757 4.320 -0.031 0.000 0.265 154 K C -2.226 174.453 176.600 0.132 0.000 1.039 154 K CA -2.157 54.204 56.287 0.123 0.000 0.920 154 K CB 1.208 33.800 32.500 0.153 0.000 1.160 154 K HN 0.286 nan 8.250 nan 0.000 0.451 155 P HA -0.172 nan 4.420 nan 0.000 0.216 155 P C 0.974 178.359 177.300 0.142 0.000 1.154 155 P CA 1.415 64.575 63.100 0.099 0.000 0.865 155 P CB 0.218 31.957 31.700 0.066 0.000 0.789 156 G N -0.788 108.104 108.800 0.154 0.000 2.448 156 G HA2 -0.207 3.734 3.960 -0.031 0.000 0.219 156 G HA3 -0.207 3.734 3.960 -0.031 0.000 0.219 156 G C 1.455 176.591 174.900 0.392 0.000 1.127 156 G CA 0.407 45.638 45.100 0.218 0.000 0.766 156 G HN 0.257 nan 8.290 nan 0.000 0.552 157 L N -0.651 120.768 121.223 0.326 0.000 2.375 157 L HA 0.088 4.409 4.340 -0.031 0.000 0.215 157 L C 2.769 179.822 176.870 0.305 0.000 1.108 157 L CA 0.391 55.467 54.840 0.393 0.000 0.830 157 L CB 0.030 42.343 42.059 0.422 0.000 0.959 157 L HN 0.211 nan 8.230 nan 0.000 0.457 158 Q N 0.666 120.589 119.800 0.205 0.000 2.226 158 Q HA -0.214 4.108 4.340 -0.031 0.000 0.204 158 Q C 1.885 177.955 176.000 0.116 0.000 0.975 158 Q CA 1.536 57.402 55.803 0.105 0.000 0.866 158 Q CB 0.111 28.896 28.738 0.079 0.000 0.915 158 Q HN 0.151 nan 8.270 nan 0.000 0.440 159 K N -1.230 119.305 120.400 0.226 0.000 2.057 159 K HA -0.073 4.229 4.320 -0.031 0.000 0.207 159 K C 1.861 178.635 176.600 0.289 0.000 1.049 159 K CA 1.369 57.816 56.287 0.267 0.000 0.931 159 K CB -0.356 32.424 32.500 0.467 0.000 0.714 159 K HN 0.053 nan 8.250 nan 0.000 0.440 160 V N -0.004 120.037 119.914 0.211 0.000 2.323 160 V HA -0.198 3.903 4.120 -0.031 0.000 0.244 160 V C 2.132 178.115 176.094 -0.185 0.000 1.041 160 V CA 1.346 63.585 62.300 -0.101 0.000 1.025 160 V CB -0.389 31.307 31.823 -0.211 0.000 0.656 160 V HN 0.046 nan 8.190 nan 0.000 0.451 161 V N 0.500 120.297 119.914 -0.195 0.000 2.282 161 V HA -0.325 3.776 4.120 -0.031 0.000 0.249 161 V C 2.229 178.195 176.094 -0.214 0.000 1.057 161 V CA 2.407 64.474 62.300 -0.389 0.000 1.032 161 V CB -0.744 30.859 31.823 -0.366 0.000 0.645 161 V HN 0.571 nan 8.190 nan 0.000 0.447 162 D N -0.963 119.381 120.400 -0.092 0.000 2.351 162 D HA -0.098 4.523 4.640 -0.031 0.000 0.216 162 D C 1.654 177.932 176.300 -0.036 0.000 0.968 162 D CA 0.967 54.938 54.000 -0.047 0.000 0.899 162 D CB 0.182 40.983 40.800 0.002 0.000 0.907 162 D HN 0.396 nan 8.370 nan 0.000 0.514 163 V N -0.065 119.819 119.914 -0.050 0.000 3.605 163 V HA -0.008 4.094 4.120 -0.031 0.000 0.284 163 V C 1.703 177.724 176.094 -0.122 0.000 1.386 163 V CA 0.103 62.374 62.300 -0.048 0.000 1.053 163 V CB 0.266 32.106 31.823 0.029 0.000 0.857 163 V HN -0.014 nan 8.190 nan 0.000 0.436 164 L N 0.596 121.716 121.223 -0.172 0.000 2.137 164 L HA -0.213 4.108 4.340 -0.031 0.000 0.213 164 L C 2.059 178.866 176.870 -0.105 0.000 1.085 164 L CA 2.171 56.912 54.840 -0.166 0.000 0.760 164 L CB -1.019 40.923 42.059 -0.195 0.000 0.893 164 L HN 0.369 nan 8.230 nan 0.000 0.434 165 D N -1.296 119.052 120.400 -0.087 0.000 2.149 165 D HA -0.156 4.465 4.640 -0.031 0.000 0.198 165 D C 2.380 178.650 176.300 -0.050 0.000 0.990 165 D CA 1.371 55.335 54.000 -0.061 0.000 0.839 165 D CB 0.065 40.834 40.800 -0.051 0.000 0.948 165 D HN 0.431 nan 8.370 nan 0.000 0.460 166 S N -0.111 115.558 115.700 -0.051 0.000 2.447 166 S HA -0.120 4.332 4.470 -0.031 0.000 0.233 166 S C 1.579 176.153 174.600 -0.043 0.000 1.006 166 S CA 0.632 58.808 58.200 -0.040 0.000 0.957 166 S CB -0.527 62.654 63.200 -0.033 0.000 0.773 166 S HN 0.484 nan 8.310 nan 0.000 0.507 167 I N -2.298 118.238 120.570 -0.057 0.000 3.569 167 I HA 0.507 4.658 4.170 -0.031 0.000 0.334 167 I C 1.224 177.321 176.117 -0.033 0.000 1.570 167 I CA -0.708 60.563 61.300 -0.047 0.000 1.082 167 I CB 0.280 38.242 38.000 -0.064 0.000 1.323 167 I HN -0.019 nan 8.210 nan 0.000 0.489 168 K N 1.929 122.308 120.400 -0.034 0.000 2.113 168 K HA -0.097 4.204 4.320 -0.031 0.000 0.208 168 K C 0.818 177.405 176.600 -0.022 0.000 1.047 168 K CA 1.974 58.244 56.287 -0.029 0.000 0.928 168 K CB 0.029 32.511 32.500 -0.030 0.000 0.716 168 K HN 0.705 nan 8.250 nan 0.000 0.446 169 T N -1.839 112.705 114.554 -0.016 0.000 2.950 169 T HA 0.232 4.564 4.350 -0.031 0.000 0.288 169 T C -0.638 174.057 174.700 -0.009 0.000 1.035 169 T CA -1.137 60.958 62.100 -0.010 0.000 1.028 169 T CB 1.734 70.598 68.868 -0.007 0.000 1.109 169 T HN 0.063 nan 8.240 nan 0.000 0.514 170 K N 0.155 120.550 120.400 -0.008 0.000 2.472 170 K HA 0.296 4.597 4.320 -0.031 0.000 0.280 170 K C 1.354 177.940 176.600 -0.023 0.000 1.028 170 K CA 1.271 57.544 56.287 -0.024 0.000 1.045 170 K CB -0.642 31.834 32.500 -0.041 0.000 0.902 170 K HN 1.120 nan 8.250 nan 0.000 0.478 171 G N 3.001 111.787 108.800 -0.022 0.000 2.234 171 G HA2 -0.239 3.702 3.960 -0.031 0.000 0.235 171 G HA3 -0.239 3.702 3.960 -0.031 0.000 0.235 171 G C -0.182 174.712 174.900 -0.011 0.000 0.997 171 G CA 0.106 45.197 45.100 -0.015 0.000 0.623 171 G HN 0.566 nan 8.290 nan 0.000 0.514 172 K N 1.484 121.876 120.400 -0.013 0.000 2.270 172 K HA 0.622 4.923 4.320 -0.031 0.000 0.276 172 K C 0.518 177.107 176.600 -0.018 0.000 1.023 172 K CA 0.726 57.004 56.287 -0.015 0.000 0.955 172 K CB 1.187 33.676 32.500 -0.019 0.000 0.975 172 K HN 0.692 nan 8.250 nan 0.000 0.471 173 S N 0.654 116.342 115.700 -0.020 0.000 2.588 173 S HA 0.900 5.351 4.470 -0.031 0.000 0.275 173 S C -1.364 173.222 174.600 -0.023 0.000 1.130 173 S CA -0.757 57.429 58.200 -0.025 0.000 0.855 173 S CB 1.966 65.157 63.200 -0.015 0.000 1.116 173 S HN 0.597 nan 8.310 nan 0.000 0.472 174 A N 0.895 123.699 122.820 -0.026 0.000 2.587 174 A HA 0.694 4.995 4.320 -0.031 0.000 0.293 174 A C -1.119 176.485 177.584 0.034 0.000 1.087 174 A CA -0.687 51.350 52.037 -0.000 0.000 0.692 174 A CB 1.306 20.304 19.000 -0.003 0.000 1.291 174 A HN 0.942 nan 8.150 nan 0.000 0.407 175 D N -0.107 120.324 120.400 0.052 0.000 2.424 175 D HA 0.252 4.873 4.640 -0.031 0.000 0.244 175 D C -1.255 175.144 176.300 0.165 0.000 1.134 175 D CA 0.581 54.620 54.000 0.066 0.000 0.881 175 D CB 0.475 41.293 40.800 0.031 0.000 1.191 175 D HN 0.309 nan 8.370 nan 0.000 0.445 176 F N 2.661 122.556 119.950 -0.091 0.000 2.505 176 F HA 0.086 4.603 4.527 -0.018 0.000 0.383 176 F C 0.029 175.777 175.800 -0.086 0.000 1.509 176 F CA -0.438 57.495 58.000 -0.111 0.000 1.101 176 F CB 0.276 39.161 39.000 -0.191 0.000 1.367 176 F HN 0.176 nan 8.300 nan 0.000 0.523 177 T N -1.926 112.564 114.554 -0.106 0.000 2.788 177 T HA 0.210 4.541 4.350 -0.031 0.000 0.287 177 T C 0.659 175.276 174.700 -0.140 0.000 1.007 177 T CA -0.345 61.696 62.100 -0.098 0.000 1.005 177 T CB 0.767 69.603 68.868 -0.052 0.000 1.012 177 T HN 0.349 nan 8.240 nan 0.000 0.530 178 N N -0.628 118.029 118.700 -0.072 0.000 2.735 178 N HA -0.179 4.543 4.740 -0.031 0.000 0.248 178 N C -0.962 174.507 175.510 -0.068 0.000 1.083 178 N CA 0.432 53.444 53.050 -0.062 0.000 0.703 178 N CB -1.477 36.968 38.487 -0.071 0.000 1.005 178 N HN 0.707 nan 8.380 nan 0.000 0.550 179 F N 1.787 121.618 119.950 -0.200 0.000 2.415 179 F HA 0.360 4.874 4.527 -0.022 0.000 0.348 179 F C 0.096 175.920 175.800 0.040 0.000 1.119 179 F CA -1.289 56.609 58.000 -0.170 0.000 1.069 179 F CB 0.943 39.804 39.000 -0.232 0.000 1.124 179 F HN -0.131 nan 8.300 nan 0.000 0.472 180 D N 8.777 128.748 120.400 -0.715 0.000 2.396 180 D HA 0.290 4.911 4.640 -0.031 0.000 0.225 180 D C -1.728 174.146 176.300 -0.709 0.000 1.121 180 D CA -2.523 51.186 54.000 -0.486 0.000 0.853 180 D CB 1.589 42.235 40.800 -0.257 0.000 1.043 180 D HN 0.301 nan 8.370 nan 0.000 0.500 181 P HA -0.091 nan 4.420 nan 0.000 0.225 181 P C 1.064 178.407 177.300 0.072 0.000 1.148 181 P CA 0.453 63.474 63.100 -0.132 0.000 0.779 181 P CB 0.395 31.979 31.700 -0.193 0.000 0.780 182 R N -0.151 120.410 120.500 0.102 0.000 2.159 182 R HA -0.038 4.283 4.340 -0.031 0.000 0.237 182 R C 2.424 178.758 176.300 0.055 0.000 1.131 182 R CA 1.338 57.520 56.100 0.136 0.000 0.982 182 R CB -1.074 29.271 30.300 0.075 0.000 0.868 182 R HN 0.246 nan 8.270 nan 0.000 0.453 183 G N 0.308 109.101 108.800 -0.011 0.000 2.776 183 G HA2 -0.083 3.858 3.960 -0.031 0.000 0.209 183 G HA3 -0.083 3.858 3.960 -0.031 0.000 0.209 183 G C 1.105 176.060 174.900 0.092 0.000 1.145 183 G CA 0.079 45.188 45.100 0.016 0.000 0.791 183 G HN 0.181 nan 8.290 nan 0.000 0.530 184 L N -0.070 121.230 121.223 0.129 0.000 2.640 184 L HA 0.397 4.718 4.340 -0.031 0.000 0.230 184 L C 0.281 177.225 176.870 0.123 0.000 1.123 184 L CA -0.153 54.789 54.840 0.170 0.000 0.900 184 L CB 0.138 42.341 42.059 0.240 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.171 122.449 121.223 0.092 0.000 2.325 185 L HA 0.455 4.776 4.340 -0.031 0.000 0.279 185 L C -2.009 174.880 176.870 0.032 0.000 1.054 185 L CA -1.873 53.000 54.840 0.054 0.000 0.804 185 L CB 0.852 42.927 42.059 0.026 0.000 1.200 185 L HN -0.173 nan 8.230 nan 0.000 0.436 186 P HA 0.178 nan 4.420 nan 0.000 0.277 186 P C -0.053 177.240 177.300 -0.012 0.000 1.271 186 P CA -0.483 62.621 63.100 0.006 0.000 0.795 186 P CB 0.997 32.695 31.700 -0.002 0.000 1.101 187 E N -0.473 119.716 120.200 -0.018 0.000 2.038 187 E HA -0.095 4.236 4.350 -0.031 0.000 0.195 187 E C 0.894 177.466 176.600 -0.047 0.000 1.000 187 E CA 1.154 57.537 56.400 -0.029 0.000 0.803 187 E CB -0.393 29.289 29.700 -0.030 0.000 0.750 187 E HN 0.343 nan 8.360 nan 0.000 0.448 188 S N -0.090 115.570 115.700 -0.067 0.000 2.565 188 S HA 0.164 4.615 4.470 -0.031 0.000 0.274 188 S C 0.517 175.066 174.600 -0.085 0.000 1.309 188 S CA -0.430 57.713 58.200 -0.095 0.000 1.043 188 S CB 0.593 63.701 63.200 -0.154 0.000 0.939 188 S HN 0.176 nan 8.310 nan 0.000 0.504 189 L N 2.781 123.963 121.223 -0.068 0.000 2.769 189 L HA 0.271 4.593 4.340 -0.031 0.000 0.240 189 L C -0.138 176.761 176.870 0.048 0.000 1.163 189 L CA -0.226 54.605 54.840 -0.014 0.000 0.962 189 L CB 0.034 42.090 42.059 -0.005 0.000 1.258 189 L HN 0.561 nan 8.230 nan 0.000 0.513 190 D N 1.070 121.399 120.400 -0.118 0.000 2.472 190 D HA 0.180 4.801 4.640 -0.031 0.000 0.237 190 D C -0.441 175.760 176.300 -0.166 0.000 1.141 190 D CA 0.814 54.661 54.000 -0.255 0.000 0.875 190 D CB 0.578 40.942 40.800 -0.726 0.000 1.192 190 D HN 0.117 nan 8.370 nan 0.000 0.450 191 Y N -1.465 118.787 120.300 -0.081 0.000 2.705 191 Y HA 0.623 5.155 4.550 -0.031 0.000 0.332 191 Y C -1.510 174.412 175.900 0.036 0.000 1.221 191 Y CA -1.463 56.605 58.100 -0.053 0.000 1.059 191 Y CB 1.045 39.515 38.460 0.017 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.752 122.312 121.300 0.434 0.000 2.689 192 W HA 0.639 5.280 4.660 -0.032 0.000 0.340 192 W C -0.794 175.990 176.519 0.441 0.000 1.060 192 W CA -0.714 56.822 57.345 0.318 0.000 1.218 192 W CB 2.350 31.956 29.460 0.243 0.000 1.410 192 W HN 0.723 nan 8.180 nan 0.000 0.528 193 T N 2.532 117.453 114.554 0.612 0.000 2.916 193 T HA 0.664 4.995 4.350 -0.031 0.000 0.305 193 T C -1.753 173.224 174.700 0.462 0.000 1.119 193 T CA -0.210 62.180 62.100 0.482 0.000 1.008 193 T CB 1.393 70.493 68.868 0.386 0.000 1.129 193 T HN 0.329 nan 8.240 nan 0.000 0.480 194 Y N 1.787 122.223 120.300 0.227 0.000 2.641 194 Y HA 0.734 5.265 4.550 -0.032 0.000 0.333 194 Y C -3.290 172.739 175.900 0.215 0.000 1.174 194 Y CA -2.477 55.733 58.100 0.183 0.000 1.057 194 Y CB 0.549 39.100 38.460 0.151 0.000 1.322 194 Y HN 0.419 nan 8.280 nan 0.000 0.457 195 P HA 0.489 nan 4.420 nan 0.000 0.282 195 P C -0.390 176.922 177.300 0.020 0.000 1.262 195 P CA 0.525 63.625 63.100 -0.001 0.000 0.773 195 P CB 1.753 33.505 31.700 0.087 0.000 0.879 196 G N 1.791 110.604 108.800 0.022 0.000 2.976 196 G HA2 0.650 4.591 3.960 -0.031 0.000 0.276 196 G HA3 0.650 4.591 3.960 -0.031 0.000 0.276 196 G C -0.939 174.107 174.900 0.244 0.000 1.207 196 G CA -0.382 44.855 45.100 0.229 0.000 0.803 196 G HN 0.642 nan 8.290 nan 0.000 0.572 197 S N -1.551 114.370 115.700 0.369 0.000 2.732 197 S HA 0.738 5.189 4.470 -0.031 0.000 0.293 197 S C -0.499 174.304 174.600 0.339 0.000 1.159 197 S CA -0.757 57.594 58.200 0.252 0.000 0.847 197 S CB 1.042 64.343 63.200 0.168 0.000 1.169 197 S HN 0.594 nan 8.310 nan 0.000 0.501 198 L N 1.373 122.697 121.223 0.169 0.000 2.452 198 L HA 0.299 4.620 4.340 -0.031 0.000 0.267 198 L C 1.614 178.597 176.870 0.189 0.000 1.188 198 L CA 0.025 54.967 54.840 0.169 0.000 0.821 198 L CB 0.839 42.916 42.059 0.030 0.000 1.102 198 L HN 1.088 nan 8.230 nan 0.000 0.470 199 T N -3.558 111.151 114.554 0.258 0.000 3.105 199 T HA 0.107 4.438 4.350 -0.031 0.000 0.253 199 T C 0.418 175.203 174.700 0.141 0.000 1.047 199 T CA 0.031 62.271 62.100 0.235 0.000 0.944 199 T CB -0.295 68.740 68.868 0.279 0.000 1.016 199 T HN 0.725 nan 8.240 nan 0.000 0.544 200 T N -1.115 113.339 114.554 -0.168 0.000 2.906 200 T HA 0.648 4.979 4.350 -0.031 0.000 0.295 200 T C -3.406 170.609 174.700 -1.141 0.000 1.075 200 T CA -2.402 59.205 62.100 -0.822 0.000 1.005 200 T CB 1.726 70.210 68.868 -0.639 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.111 nan 4.420 nan 0.000 0.266 201 P C -1.644 174.983 177.300 -1.121 0.000 1.186 201 P CA -0.981 60.985 63.100 -1.890 0.000 0.767 201 P CB 0.029 30.049 31.700 -2.800 0.000 0.820 202 P HA 0.029 nan 4.420 nan 0.000 0.242 202 P C 0.268 177.286 177.300 -0.470 0.000 1.197 202 P CA 0.377 63.025 63.100 -0.753 0.000 0.765 202 P CB -0.101 31.454 31.700 -0.242 0.000 0.936 203 L N -2.852 118.120 121.223 -0.417 0.000 3.843 203 L HA -0.204 4.117 4.340 -0.031 0.000 0.411 203 L C 0.286 177.119 176.870 -0.061 0.000 1.205 203 L CA 0.010 54.739 54.840 -0.185 0.000 0.945 203 L CB -2.393 39.586 42.059 -0.134 0.000 1.929 203 L HN 0.067 nan 8.230 nan 0.000 0.934 204 L N 0.839 122.019 121.223 -0.072 0.000 2.499 204 L HA 0.002 4.323 4.340 -0.031 0.000 0.273 204 L C 1.222 178.090 176.870 -0.003 0.000 1.195 204 L CA 0.441 55.258 54.840 -0.038 0.000 0.882 204 L CB 0.157 42.173 42.059 -0.072 0.000 1.133 204 L HN 0.160 nan 8.230 nan 0.000 0.483 205 E N 2.819 123.027 120.200 0.014 0.000 1.979 205 E HA 0.062 4.393 4.350 -0.031 0.000 0.285 205 E C 0.265 176.871 176.600 0.010 0.000 1.188 205 E CA -0.254 56.169 56.400 0.039 0.000 1.214 205 E CB 0.054 29.786 29.700 0.054 0.000 1.210 205 E HN 0.724 nan 8.360 nan 0.000 0.477 206 C N -0.496 118.797 119.300 -0.012 0.000 3.386 206 C HA 0.437 4.878 4.460 -0.031 0.000 0.279 206 C C 0.478 175.443 174.990 -0.041 0.000 1.508 206 C CA -0.761 58.234 59.018 -0.038 0.000 1.801 206 C CB -0.888 26.798 27.740 -0.090 0.000 2.798 206 C HN 0.377 nan 8.230 nan 0.000 0.605 207 V N 1.002 120.874 119.914 -0.069 0.000 2.680 207 V HA 0.699 4.800 4.120 -0.031 0.000 0.309 207 V C -0.556 175.397 176.094 -0.235 0.000 1.052 207 V CA 0.261 62.441 62.300 -0.201 0.000 0.908 207 V CB 2.017 33.574 31.823 -0.444 0.000 1.001 207 V HN 0.342 nan 8.190 nan 0.000 0.431 208 T N 6.784 121.171 114.554 -0.278 0.000 2.733 208 T HA 0.388 4.719 4.350 -0.031 0.000 0.294 208 T C -0.790 173.692 174.700 -0.363 0.000 0.956 208 T CA 0.288 62.241 62.100 -0.245 0.000 0.987 208 T CB 0.198 68.930 68.868 -0.228 0.000 0.920 208 T HN 0.732 nan 8.240 nan 0.000 0.470 209 W N 3.706 124.794 121.300 -0.353 0.000 2.316 209 W HA 0.571 5.210 4.660 -0.035 0.000 0.311 209 W C -0.036 176.376 176.519 -0.177 0.000 1.217 209 W CA -0.732 56.424 57.345 -0.314 0.000 1.199 209 W CB 0.633 29.777 29.460 -0.527 0.000 1.202 209 W HN 0.453 nan 8.180 nan 0.000 0.528 210 I N 4.860 125.505 120.570 0.126 0.000 2.466 210 I HA 0.178 4.329 4.170 -0.031 0.000 0.279 210 I C -0.841 175.367 176.117 0.152 0.000 1.033 210 I CA -0.827 60.500 61.300 0.045 0.000 1.123 210 I CB 0.897 38.730 38.000 -0.278 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.956 127.030 119.914 0.267 0.000 2.333 211 V HA 0.341 4.442 4.120 -0.031 0.000 0.274 211 V C 0.437 176.704 176.094 0.289 0.000 1.028 211 V CA -0.581 61.831 62.300 0.186 0.000 0.851 211 V CB 1.440 33.321 31.823 0.097 0.000 1.000 211 V HN 0.500 nan 8.190 nan 0.000 0.456 212 L N 4.653 125.941 121.223 0.108 0.000 2.453 212 L HA 0.202 4.523 4.340 -0.031 0.000 0.272 212 L C 1.806 178.742 176.870 0.110 0.000 1.182 212 L CA 0.063 54.949 54.840 0.076 0.000 0.858 212 L CB 0.357 42.418 42.059 0.003 0.000 1.120 212 L HN 0.679 nan 8.230 nan 0.000 0.474 213 K N 2.566 122.881 120.400 -0.141 0.000 2.097 213 K HA -0.079 4.222 4.320 -0.031 0.000 0.205 213 K C 0.543 177.127 176.600 -0.027 0.000 1.050 213 K CA 1.029 57.151 56.287 -0.276 0.000 0.938 213 K CB 0.267 32.228 32.500 -0.898 0.000 0.718 213 K HN 0.616 nan 8.250 nan 0.000 0.442 214 E N 2.496 122.645 120.200 -0.084 0.000 2.105 214 E HA 0.157 4.488 4.350 -0.031 0.000 0.285 214 E C -2.390 174.223 176.600 0.022 0.000 1.055 214 E CA -2.473 53.908 56.400 -0.032 0.000 0.843 214 E CB 1.150 30.804 29.700 -0.076 0.000 1.067 214 E HN 0.124 nan 8.360 nan 0.000 0.398 215 P HA 0.121 nan 4.420 nan 0.000 0.276 215 P C -0.066 177.262 177.300 0.047 0.000 1.244 215 P CA -0.190 62.926 63.100 0.027 0.000 0.801 215 P CB 0.770 32.440 31.700 -0.050 0.000 1.006 216 I N -2.026 118.577 120.570 0.057 0.000 2.797 216 I HA 0.522 4.673 4.170 -0.031 0.000 0.310 216 I C 0.028 176.199 176.117 0.090 0.000 0.990 216 I CA -0.677 60.664 61.300 0.068 0.000 1.228 216 I CB 1.150 39.196 38.000 0.075 0.000 1.406 216 I HN 0.097 nan 8.210 nan 0.000 0.534 217 S N 2.103 117.857 115.700 0.090 0.000 2.651 217 S HA 0.766 5.217 4.470 -0.031 0.000 0.291 217 S C -0.405 174.264 174.600 0.115 0.000 1.141 217 S CA -0.624 57.636 58.200 0.100 0.000 1.027 217 S CB 1.921 65.171 63.200 0.083 0.000 1.043 217 S HN 0.642 nan 8.310 nan 0.000 0.530 218 V N -0.071 119.919 119.914 0.126 0.000 3.049 218 V HA 0.815 4.916 4.120 -0.031 0.000 0.309 218 V C -0.052 176.116 176.094 0.124 0.000 1.148 218 V CA -1.173 61.217 62.300 0.149 0.000 0.990 218 V CB 1.389 33.334 31.823 0.204 0.000 1.039 218 V HN 0.883 nan 8.190 nan 0.000 0.430 219 S N 1.671 117.438 115.700 0.112 0.000 2.614 219 S HA 0.314 4.765 4.470 -0.031 0.000 0.265 219 S C 1.116 175.767 174.600 0.085 0.000 1.303 219 S CA 0.311 58.560 58.200 0.082 0.000 1.000 219 S CB 1.216 64.452 63.200 0.061 0.000 0.935 219 S HN 0.971 nan 8.310 nan 0.000 0.551 220 S N 1.237 116.976 115.700 0.064 0.000 2.383 220 S HA -0.126 4.326 4.470 -0.031 0.000 0.229 220 S C 1.744 176.375 174.600 0.051 0.000 1.030 220 S CA 1.745 59.981 58.200 0.060 0.000 1.002 220 S CB -0.623 62.604 63.200 0.044 0.000 0.829 220 S HN 0.841 nan 8.310 nan 0.000 0.467 221 E N 1.402 121.622 120.200 0.033 0.000 2.051 221 E HA -0.155 4.177 4.350 -0.031 0.000 0.192 221 E C 2.328 178.921 176.600 -0.012 0.000 0.991 221 E CA 1.119 57.523 56.400 0.007 0.000 0.799 221 E CB -0.202 29.496 29.700 -0.003 0.000 0.748 221 E HN 0.529 nan 8.360 nan 0.000 0.449 222 Q N 0.141 119.947 119.800 0.010 0.000 2.050 222 Q HA -0.151 4.171 4.340 -0.031 0.000 0.202 222 Q C 2.366 178.403 176.000 0.062 0.000 0.980 222 Q CA 1.644 57.432 55.803 -0.025 0.000 0.840 222 Q CB -0.156 28.642 28.738 0.101 0.000 0.898 222 Q HN 0.185 nan 8.270 nan 0.000 0.424 223 V N 1.311 121.340 119.914 0.192 0.000 2.332 223 V HA -0.271 3.830 4.120 -0.031 0.000 0.248 223 V C 2.241 178.438 176.094 0.171 0.000 1.055 223 V CA 1.543 64.001 62.300 0.262 0.000 1.038 223 V CB -0.608 31.324 31.823 0.183 0.000 0.651 223 V HN 0.344 nan 8.190 nan 0.000 0.450 224 L N -0.495 120.776 121.223 0.080 0.000 2.046 224 L HA -0.202 4.119 4.340 -0.031 0.000 0.208 224 L C 2.650 179.528 176.870 0.013 0.000 1.077 224 L CA 1.747 56.613 54.840 0.044 0.000 0.747 224 L CB -0.581 41.489 42.059 0.019 0.000 0.896 224 L HN 0.304 nan 8.230 nan 0.000 0.432 225 K N -0.468 119.896 120.400 -0.060 0.000 2.097 225 K HA -0.119 4.182 4.320 -0.031 0.000 0.205 225 K C 1.942 178.469 176.600 -0.121 0.000 1.050 225 K CA 1.242 57.442 56.287 -0.145 0.000 0.938 225 K CB -0.184 32.150 32.500 -0.275 0.000 0.718 225 K HN 0.198 nan 8.250 nan 0.000 0.442 226 F N 0.920 120.885 119.950 0.024 0.000 2.641 226 F HA -0.046 4.457 4.527 -0.040 0.000 0.298 226 F C 1.921 177.742 175.800 0.036 0.000 1.146 226 F CA 0.536 58.567 58.000 0.052 0.000 1.464 226 F CB 0.168 39.231 39.000 0.104 0.000 1.101 226 F HN -0.090 nan 8.300 nan 0.000 0.585 227 R N -0.399 120.198 120.500 0.162 0.000 2.393 227 R HA 0.078 4.400 4.340 -0.031 0.000 0.244 227 R C 1.324 177.633 176.300 0.015 0.000 0.920 227 R CA 0.050 56.199 56.100 0.080 0.000 1.076 227 R CB 0.150 30.495 30.300 0.075 0.000 1.119 227 R HN 0.157 nan 8.270 nan 0.000 0.524 228 K N 0.467 120.872 120.400 0.008 0.000 2.374 228 K HA 0.181 4.482 4.320 -0.031 0.000 0.196 228 K C 0.287 176.864 176.600 -0.039 0.000 1.023 228 K CA 0.059 56.333 56.287 -0.023 0.000 1.103 228 K CB 0.428 32.908 32.500 -0.032 0.000 0.848 228 K HN 0.071 nan 8.250 nan 0.000 0.528 229 L N 0.973 122.173 121.223 -0.037 0.000 2.476 229 L HA 0.083 4.404 4.340 -0.031 0.000 0.255 229 L C 0.131 176.927 176.870 -0.122 0.000 1.218 229 L CA -0.083 54.724 54.840 -0.054 0.000 0.819 229 L CB 0.392 42.442 42.059 -0.014 0.000 1.119 229 L HN 0.105 nan 8.230 nan 0.000 0.485 230 N N -0.653 117.988 118.700 -0.099 0.000 2.319 230 N HA 0.287 5.009 4.740 -0.031 0.000 0.305 230 N C -0.112 175.364 175.510 -0.056 0.000 1.103 230 N CA -0.733 52.260 53.050 -0.096 0.000 0.815 230 N CB 1.777 40.250 38.487 -0.023 0.000 1.288 230 N HN 0.350 nan 8.380 nan 0.000 0.493 231 F N 0.552 120.497 119.950 -0.007 0.000 2.270 231 F HA 0.003 4.488 4.527 -0.070 0.000 0.295 231 F C 1.622 177.380 175.800 -0.069 0.000 1.087 231 F CA 0.243 58.220 58.000 -0.038 0.000 1.365 231 F CB -0.285 38.710 39.000 -0.009 0.000 1.056 231 F HN 0.495 nan 8.300 nan 0.000 0.506 232 N N 0.722 119.519 118.700 0.162 0.000 2.354 232 N HA 0.156 4.877 4.740 -0.031 0.000 0.246 232 N C 0.425 175.952 175.510 0.027 0.000 1.285 232 N CA 0.316 53.407 53.050 0.068 0.000 0.925 232 N CB 0.509 39.032 38.487 0.061 0.000 1.174 232 N HN 0.101 nan 8.380 nan 0.000 0.478 233 G N -0.957 107.849 108.800 0.009 0.000 2.451 233 G HA2 0.147 4.088 3.960 -0.031 0.000 0.303 233 G HA3 0.147 4.088 3.960 -0.031 0.000 0.303 233 G C -0.438 174.463 174.900 0.002 0.000 1.166 233 G CA -0.600 44.499 45.100 -0.001 0.000 0.884 233 G HN 0.737 nan 8.290 nan 0.000 0.514 234 E N -0.253 119.946 120.200 -0.002 0.000 2.465 234 E HA 0.308 4.639 4.350 -0.031 0.000 0.260 234 E C 1.366 177.965 176.600 -0.001 0.000 0.980 234 E CA 1.117 57.516 56.400 -0.002 0.000 0.927 234 E CB 0.048 29.744 29.700 -0.005 0.000 0.934 234 E HN 1.007 nan 8.360 nan 0.000 0.459 235 G N 3.723 112.523 108.800 0.000 0.000 2.234 235 G HA2 -0.260 3.681 3.960 -0.031 0.000 0.235 235 G HA3 -0.260 3.681 3.960 -0.031 0.000 0.235 235 G C 0.035 174.937 174.900 0.003 0.000 0.997 235 G CA 0.278 45.379 45.100 0.001 0.000 0.623 235 G HN 0.591 nan 8.290 nan 0.000 0.514 236 E N 1.129 121.332 120.200 0.006 0.000 2.254 236 E HA 0.507 4.838 4.350 -0.031 0.000 0.261 236 E C -2.456 174.153 176.600 0.015 0.000 1.051 236 E CA -2.054 54.351 56.400 0.009 0.000 0.902 236 E CB 0.770 30.476 29.700 0.010 0.000 1.168 236 E HN 0.092 nan 8.360 nan 0.000 0.423 237 P HA -0.081 nan 4.420 nan 0.000 0.261 237 P C -0.804 176.517 177.300 0.034 0.000 1.183 237 P CA 0.366 63.480 63.100 0.024 0.000 0.761 237 P CB 0.302 32.017 31.700 0.025 0.000 0.785 238 E N 3.063 123.281 120.200 0.031 0.000 2.351 238 E HA -0.017 4.314 4.350 -0.031 0.000 0.266 238 E C -0.656 175.977 176.600 0.055 0.000 1.031 238 E CA 0.108 56.529 56.400 0.035 0.000 0.911 238 E CB 0.214 29.926 29.700 0.020 0.000 0.986 238 E HN 0.368 nan 8.360 nan 0.000 0.446 239 E N 4.755 125.003 120.200 0.081 0.000 2.235 239 E HA 0.225 4.556 4.350 -0.031 0.000 0.252 239 E C -0.662 175.984 176.600 0.078 0.000 0.886 239 E CA -0.473 56.011 56.400 0.139 0.000 0.767 239 E CB 1.265 31.110 29.700 0.243 0.000 1.205 239 E HN 0.529 nan 8.360 nan 0.000 0.421 240 L N 3.223 124.452 121.223 0.009 0.000 2.525 240 L HA 0.056 4.378 4.340 -0.031 0.000 0.278 240 L C 0.775 177.385 176.870 -0.434 0.000 1.218 240 L CA 0.437 55.202 54.840 -0.124 0.000 0.878 240 L CB 0.232 42.259 42.059 -0.054 0.000 1.127 240 L HN 0.575 nan 8.230 nan 0.000 0.492 241 M N 6.294 125.478 119.600 -0.693 0.000 3.254 241 M HA 0.265 4.726 4.480 -0.031 0.000 0.257 241 M C -0.728 175.187 176.300 -0.641 0.000 1.490 241 M CA -0.341 54.118 55.300 -1.402 0.000 1.620 241 M CB -0.265 31.831 32.600 -0.840 0.000 1.157 241 M HN 0.414 nan 8.290 nan 0.000 0.541 242 V N -0.159 119.529 119.914 -0.377 0.000 2.914 242 V HA 0.597 4.698 4.120 -0.031 0.000 0.314 242 V C -0.198 175.985 176.094 0.150 0.000 1.084 242 V CA -0.855 61.432 62.300 -0.021 0.000 0.963 242 V CB 1.865 33.711 31.823 0.038 0.000 1.025 242 V HN 0.660 nan 8.190 nan 0.000 0.432 243 D N 2.078 122.615 120.400 0.228 0.000 2.746 243 D HA -0.149 4.472 4.640 -0.031 0.000 0.236 243 D C 0.233 176.473 176.300 -0.099 0.000 1.129 243 D CA 1.354 55.491 54.000 0.228 0.000 0.691 243 D CB -0.937 39.935 40.800 0.120 0.000 1.077 243 D HN 1.069 nan 8.370 nan 0.000 0.432 244 N N 0.578 119.255 118.700 -0.039 0.000 3.250 244 N HA 0.076 4.797 4.740 -0.031 0.000 0.307 244 N C -0.061 175.183 175.510 -0.444 0.000 1.355 244 N CA -0.498 52.094 53.050 -0.763 0.000 1.192 244 N CB -0.505 37.854 38.487 -0.213 0.000 1.478 244 N HN 0.444 nan 8.380 nan 0.000 0.543 245 W N -0.481 120.674 121.300 -0.241 0.000 2.864 245 W HA 0.534 5.174 4.660 -0.033 0.000 0.343 245 W C -0.563 176.093 176.519 0.229 0.000 1.109 245 W CA -1.086 56.297 57.345 0.063 0.000 1.192 245 W CB 0.809 30.285 29.460 0.027 0.000 1.426 245 W HN -0.107 nan 8.180 nan 0.000 0.529 246 R N 3.602 124.382 120.500 0.468 0.000 2.368 246 R HA 0.412 4.733 4.340 -0.031 0.000 0.302 246 R C -2.142 174.346 176.300 0.313 0.000 1.002 246 R CA -1.477 54.785 56.100 0.271 0.000 0.929 246 R CB 1.490 31.956 30.300 0.276 0.000 1.073 246 R HN 0.152 nan 8.270 nan 0.000 0.464 247 P HA 0.078 nan 4.420 nan 0.000 0.274 247 P C -0.947 176.410 177.300 0.095 0.000 1.256 247 P CA -0.350 62.920 63.100 0.283 0.000 0.795 247 P CB 0.565 32.373 31.700 0.179 0.000 1.038 248 A N 1.653 124.503 122.820 0.050 0.000 2.531 248 A HA 0.116 4.417 4.320 -0.031 0.000 0.236 248 A C 0.464 178.026 177.584 -0.035 0.000 1.062 248 A CA 0.279 52.293 52.037 -0.039 0.000 0.760 248 A CB -0.485 18.481 19.000 -0.057 0.000 0.995 248 A HN 0.436 nan 8.150 nan 0.000 0.501 249 Q N 0.745 120.515 119.800 -0.051 0.000 2.241 249 Q HA 0.486 4.807 4.340 -0.031 0.000 0.262 249 Q C -2.535 173.443 176.000 -0.037 0.000 1.014 249 Q CA -2.144 53.641 55.803 -0.030 0.000 0.885 249 Q CB 0.372 29.109 28.738 -0.002 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA -0.004 nan 4.420 nan 0.000 0.267 250 P C 0.521 177.809 177.300 -0.020 0.000 1.209 250 P CA -0.091 62.994 63.100 -0.026 0.000 0.763 250 P CB 0.409 32.098 31.700 -0.018 0.000 0.816 251 L N 3.573 124.772 121.223 -0.040 0.000 2.201 251 L HA -0.145 4.176 4.340 -0.031 0.000 0.212 251 L C 1.057 177.929 176.870 0.003 0.000 1.105 251 L CA 1.657 56.474 54.840 -0.039 0.000 0.775 251 L CB -0.589 41.425 42.059 -0.075 0.000 0.913 251 L HN 0.320 nan 8.230 nan 0.000 0.440 252 K N -0.851 119.550 120.400 0.001 0.000 1.941 252 K HA -0.328 3.973 4.320 -0.031 0.000 0.187 252 K C 0.381 176.991 176.600 0.015 0.000 1.490 252 K CA 1.812 58.107 56.287 0.012 0.000 0.446 252 K CB -1.596 30.921 32.500 0.028 0.000 0.688 252 K HN 0.298 nan 8.250 nan 0.000 0.803 253 N N 2.019 120.736 118.700 0.028 0.000 3.025 253 N HA 0.184 4.905 4.740 -0.031 0.000 0.315 253 N C -0.824 174.713 175.510 0.046 0.000 1.511 253 N CA 0.009 53.077 53.050 0.029 0.000 1.097 253 N CB 0.350 38.853 38.487 0.026 0.000 1.395 253 N HN 0.154 nan 8.380 nan 0.000 0.511 254 R N 0.124 120.656 120.500 0.053 0.000 2.664 254 R HA 0.380 4.701 4.340 -0.031 0.000 0.286 254 R C -0.606 175.734 176.300 0.068 0.000 0.967 254 R CA -0.710 55.441 56.100 0.086 0.000 0.933 254 R CB 1.827 32.211 30.300 0.139 0.000 1.146 254 R HN 0.235 nan 8.270 nan 0.000 0.468 255 Q N 2.701 122.556 119.800 0.091 0.000 2.322 255 Q HA 0.383 4.704 4.340 -0.031 0.000 0.265 255 Q C -1.099 174.971 176.000 0.115 0.000 0.985 255 Q CA -0.528 55.320 55.803 0.074 0.000 0.849 255 Q CB 1.304 30.080 28.738 0.063 0.000 1.274 255 Q HN 0.533 nan 8.270 nan 0.000 0.449 256 I N 3.872 124.490 120.570 0.080 0.000 2.325 256 I HA 0.283 4.434 4.170 -0.031 0.000 0.291 256 I C -0.247 175.964 176.117 0.156 0.000 1.019 256 I CA -0.465 60.911 61.300 0.127 0.000 1.302 256 I CB 1.150 39.145 38.000 -0.009 0.000 1.401 256 I HN 0.467 nan 8.210 nan 0.000 0.485 257 K N 4.583 125.111 120.400 0.213 0.000 2.123 257 K HA 0.751 5.053 4.320 -0.031 0.000 0.259 257 K C -0.575 176.144 176.600 0.199 0.000 0.960 257 K CA -0.391 55.993 56.287 0.160 0.000 0.872 257 K CB 1.967 34.533 32.500 0.110 0.000 1.079 257 K HN 0.681 nan 8.250 nan 0.000 0.440 258 A N 0.587 123.444 122.820 0.060 0.000 2.325 258 A HA 0.347 4.649 4.320 -0.031 0.000 0.333 258 A C 0.463 177.921 177.584 -0.210 0.000 1.155 258 A CA -0.509 51.432 52.037 -0.161 0.000 0.814 258 A CB 1.013 19.751 19.000 -0.437 0.000 1.206 258 A HN 0.769 nan 8.150 nan 0.000 0.482 259 S N 0.417 115.894 115.700 -0.373 0.000 2.575 259 S HA 0.385 4.836 4.470 -0.031 0.000 0.215 259 S C 0.028 174.691 174.600 0.106 0.000 0.966 259 S CA 0.098 58.114 58.200 -0.306 0.000 0.911 259 S CB -0.744 61.849 63.200 -1.013 0.000 0.780 259 S HN 1.207 nan 8.310 nan 0.000 0.514 260 F N -0.009 119.897 119.950 -0.073 0.000 2.626 260 F HA 0.838 5.346 4.527 -0.032 0.000 0.311 260 F C -0.697 174.827 175.800 -0.459 0.000 1.088 260 F CA -1.564 56.297 58.000 -0.232 0.000 0.949 260 F CB 0.991 39.823 39.000 -0.279 0.000 1.322 260 F HN -0.189 nan 8.300 nan 0.000 0.461 261 K N 0.000 119.977 120.400 -0.704 0.000 2.780 261 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 261 K CA 0.000 55.873 56.287 -0.690 0.000 0.838 261 K CB 0.000 32.019 32.500 -0.802 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543