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 3k2f_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 0.000 175.348 175.328 0.033 0.000 0.993 4 H CA 0.000 56.069 56.048 0.034 0.000 1.023 4 H CB 0.000 29.772 29.762 0.016 0.000 1.292 5 W N 1.857 123.343 121.300 0.310 0.000 2.148 5 W HA 0.469 5.121 4.660 -0.014 0.000 0.347 5 W C -0.406 176.166 176.519 0.087 0.000 1.288 5 W CA 0.525 57.951 57.345 0.135 0.000 1.252 5 W CB -0.328 29.055 29.460 -0.129 0.000 1.156 5 W HN 0.709 nan 8.180 nan 0.000 0.580 6 G N 1.541 110.457 108.800 0.192 0.000 2.604 6 G HA2 0.385 4.313 3.960 -0.052 0.000 0.242 6 G HA3 0.385 4.313 3.960 -0.052 0.000 0.242 6 G C -1.703 173.117 174.900 -0.132 0.000 1.208 6 G CA -0.653 44.338 45.100 -0.183 0.000 0.912 6 G HN 0.477 nan 8.290 nan 0.000 0.502 7 Y N 0.520 120.781 120.300 -0.066 0.000 2.672 7 Y HA 0.459 4.969 4.550 -0.066 0.000 0.252 7 Y C 1.466 177.297 175.900 -0.116 0.000 1.132 7 Y CA -0.139 57.933 58.100 -0.045 0.000 1.228 7 Y CB 1.163 39.593 38.460 -0.051 0.000 1.310 7 Y HN 0.671 nan 8.280 nan 0.000 0.549 8 G N 0.021 108.813 108.800 -0.013 0.000 2.557 8 G HA2 0.138 4.067 3.960 -0.052 0.000 0.292 8 G HA3 0.138 4.067 3.960 -0.052 0.000 0.292 8 G C 0.854 175.720 174.900 -0.056 0.000 1.237 8 G CA -0.392 44.698 45.100 -0.017 0.000 0.978 8 G HN -0.043 nan 8.290 nan 0.000 0.498 9 K N -0.735 119.610 120.400 -0.093 0.000 2.127 9 K HA -0.170 4.119 4.320 -0.052 0.000 0.208 9 K C 1.869 178.271 176.600 -0.330 0.000 1.047 9 K CA 1.705 57.858 56.287 -0.223 0.000 0.927 9 K CB -0.136 32.160 32.500 -0.340 0.000 0.716 9 K HN 0.642 nan 8.250 nan 0.000 0.450 10 H N -1.014 117.984 119.070 -0.119 0.000 2.592 10 H HA 0.032 4.555 4.556 -0.055 0.000 0.265 10 H C 0.906 175.827 175.328 -0.678 0.000 0.955 10 H CA 0.779 56.611 56.048 -0.360 0.000 1.175 10 H CB 0.320 29.970 29.762 -0.187 0.000 1.433 10 H HN 0.318 nan 8.280 nan 0.000 0.537 11 N N -0.640 117.901 118.700 -0.265 0.000 2.116 11 N HA 0.095 4.803 4.740 -0.052 0.000 0.230 11 N C 0.714 176.320 175.510 0.160 0.000 1.326 11 N CA 0.241 53.243 53.050 -0.080 0.000 0.867 11 N CB -0.051 38.444 38.487 0.012 0.000 1.174 11 N HN 0.140 nan 8.380 nan 0.000 0.506 12 G N 1.325 110.148 108.800 0.038 0.000 2.611 12 G HA2 0.294 4.223 3.960 -0.052 0.000 0.273 12 G HA3 0.294 4.223 3.960 -0.052 0.000 0.273 12 G C -1.488 173.015 174.900 -0.662 0.000 1.305 12 G CA -1.058 43.969 45.100 -0.121 0.000 1.010 12 G HN -0.072 nan 8.290 nan 0.000 0.509 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 1.358 178.166 177.300 -0.819 0.000 1.148 13 P CA 1.269 63.272 63.100 -1.828 0.000 0.834 13 P CB 0.242 31.245 31.700 -1.161 0.000 0.783 14 E N -2.229 117.701 120.200 -0.450 0.000 2.418 14 E HA -0.144 4.175 4.350 -0.052 0.000 0.197 14 E C 1.600 178.101 176.600 -0.165 0.000 1.026 14 E CA 0.683 56.930 56.400 -0.255 0.000 0.862 14 E CB -0.246 29.309 29.700 -0.242 0.000 0.799 14 E HN 0.455 nan 8.360 nan 0.000 0.518 15 H N -2.251 116.768 119.070 -0.085 0.000 2.595 15 H HA -0.001 4.524 4.556 -0.050 0.000 0.265 15 H C 0.883 176.292 175.328 0.136 0.000 0.953 15 H CA 0.268 56.342 56.048 0.044 0.000 1.197 15 H CB 0.215 30.013 29.762 0.059 0.000 1.438 15 H HN 0.298 nan 8.280 nan 0.000 0.531 16 W N 1.916 123.310 121.300 0.156 0.000 2.392 16 W HA -0.124 4.505 4.660 -0.051 0.000 0.279 16 W C 2.345 178.937 176.519 0.121 0.000 1.225 16 W CA 1.252 58.684 57.345 0.144 0.000 1.233 16 W CB -1.155 28.356 29.460 0.085 0.000 1.122 16 W HN 0.574 nan 8.180 nan 0.000 0.561 17 H N -0.734 118.505 119.070 0.283 0.000 2.456 17 H HA -0.039 4.486 4.556 -0.052 0.000 0.296 17 H C 1.859 177.245 175.328 0.096 0.000 1.079 17 H CA 1.844 57.993 56.048 0.167 0.000 1.322 17 H CB -0.641 29.170 29.762 0.081 0.000 1.388 17 H HN 0.011 nan 8.280 nan 0.000 0.538 18 K N 0.047 120.113 120.400 -0.557 0.000 2.057 18 K HA -0.124 4.164 4.320 -0.052 0.000 0.207 18 K C 1.310 177.762 176.600 -0.246 0.000 1.049 18 K CA 1.558 57.604 56.287 -0.402 0.000 0.931 18 K CB 0.086 32.366 32.500 -0.367 0.000 0.714 18 K HN 0.374 nan 8.250 nan 0.000 0.440 19 D N -0.786 119.441 120.400 -0.287 0.000 2.271 19 D HA 0.015 4.624 4.640 -0.052 0.000 0.206 19 D C -0.261 175.521 176.300 -0.864 0.000 0.967 19 D CA 0.779 54.405 54.000 -0.623 0.000 0.867 19 D CB 0.401 40.681 40.800 -0.866 0.000 0.960 19 D HN 0.027 nan 8.370 nan 0.000 0.509 20 F N -0.171 119.768 119.950 -0.018 0.000 2.686 20 F HA 0.315 4.809 4.527 -0.055 0.000 0.365 20 F C -1.794 174.031 175.800 0.041 0.000 1.196 20 F CA -2.087 55.905 58.000 -0.013 0.000 1.198 20 F CB 1.814 40.773 39.000 -0.069 0.000 1.454 20 F HN -0.253 nan 8.300 nan 0.000 0.539 21 P HA -0.251 nan 4.420 nan 0.000 0.218 21 P C 2.028 179.411 177.300 0.138 0.000 1.150 21 P CA 1.299 64.477 63.100 0.130 0.000 0.841 21 P CB 0.330 32.074 31.700 0.072 0.000 0.784 22 I N -0.614 120.039 120.570 0.138 0.000 2.657 22 I HA -0.215 3.924 4.170 -0.052 0.000 0.261 22 I C 1.930 178.120 176.117 0.121 0.000 1.212 22 I CA 0.779 62.145 61.300 0.112 0.000 1.453 22 I CB -0.836 37.220 38.000 0.093 0.000 1.092 22 I HN -0.138 nan 8.210 nan 0.000 0.452 23 A N -0.077 122.846 122.820 0.172 0.000 2.042 23 A HA -0.240 4.048 4.320 -0.052 0.000 0.222 23 A C 2.027 179.679 177.584 0.114 0.000 1.167 23 A CA 1.748 53.893 52.037 0.181 0.000 0.649 23 A CB -0.489 18.680 19.000 0.282 0.000 0.809 23 A HN 0.533 nan 8.150 nan 0.000 0.457 24 K N -0.335 120.119 120.400 0.090 0.000 2.593 24 K HA 0.263 4.551 4.320 -0.052 0.000 0.208 24 K C 0.824 177.447 176.600 0.039 0.000 1.051 24 K CA 0.107 56.416 56.287 0.037 0.000 1.111 24 K CB 0.657 33.159 32.500 0.004 0.000 0.849 24 K HN 0.374 nan 8.250 nan 0.000 0.479 25 G N 0.820 109.655 108.800 0.057 0.000 2.553 25 G HA2 -0.008 3.920 3.960 -0.052 0.000 0.278 25 G HA3 -0.008 3.920 3.960 -0.052 0.000 0.278 25 G C 0.510 175.440 174.900 0.050 0.000 1.349 25 G CA -0.326 44.806 45.100 0.054 0.000 1.037 25 G HN 0.076 nan 8.290 nan 0.000 0.508 26 E N -0.588 119.643 120.200 0.053 0.000 2.442 26 E HA -0.006 4.313 4.350 -0.052 0.000 0.195 26 E C 1.147 177.792 176.600 0.076 0.000 1.030 26 E CA 0.261 56.693 56.400 0.053 0.000 0.869 26 E CB 0.313 30.041 29.700 0.046 0.000 0.857 26 E HN 0.622 nan 8.360 nan 0.000 0.505 27 R N 0.550 121.108 120.500 0.097 0.000 2.701 27 R HA 0.281 4.589 4.340 -0.052 0.000 0.281 27 R C -0.160 176.245 176.300 0.175 0.000 1.367 27 R CA -0.439 55.749 56.100 0.146 0.000 1.510 27 R CB 0.378 30.772 30.300 0.157 0.000 1.306 27 R HN -0.241 nan 8.270 nan 0.000 0.682 28 Q N 0.969 120.851 119.800 0.137 0.000 2.259 28 Q HA 0.377 4.685 4.340 -0.052 0.000 0.246 28 Q C -0.428 175.657 176.000 0.142 0.000 0.920 28 Q CA -0.080 55.802 55.803 0.131 0.000 0.895 28 Q CB 2.103 30.892 28.738 0.085 0.000 1.220 28 Q HN 0.361 nan 8.270 nan 0.000 0.439 29 S N 2.498 118.278 115.700 0.134 0.000 2.600 29 S HA 0.660 5.098 4.470 -0.052 0.000 0.300 29 S C -2.308 172.249 174.600 -0.072 0.000 1.087 29 S CA -1.149 57.058 58.200 0.011 0.000 0.965 29 S CB 1.960 65.163 63.200 0.004 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.474 nan 4.420 nan 0.000 0.293 30 P C -0.856 176.224 177.300 -0.367 0.000 1.304 30 P CA -0.442 62.265 63.100 -0.654 0.000 0.767 30 P CB 0.534 31.691 31.700 -0.904 0.000 1.247 31 V N -4.177 115.503 119.914 -0.390 0.000 3.141 31 V HA 0.585 4.673 4.120 -0.052 0.000 0.312 31 V C -0.696 175.306 176.094 -0.154 0.000 1.157 31 V CA -1.059 61.082 62.300 -0.265 0.000 1.041 31 V CB 1.440 32.998 31.823 -0.442 0.000 1.071 31 V HN 0.388 nan 8.190 nan 0.000 0.441 32 D N 0.664 120.981 120.400 -0.137 0.000 2.304 32 D HA 0.438 5.047 4.640 -0.052 0.000 0.250 32 D C -0.350 175.853 176.300 -0.162 0.000 1.107 32 D CA -0.134 53.801 54.000 -0.108 0.000 0.885 32 D CB 0.930 41.673 40.800 -0.095 0.000 1.192 32 D HN 0.626 nan 8.370 nan 0.000 0.436 33 I N 3.374 123.830 120.570 -0.190 0.000 2.282 33 I HA 0.099 4.237 4.170 -0.052 0.000 0.290 33 I C 0.052 175.959 176.117 -0.349 0.000 1.090 33 I CA -0.537 60.548 61.300 -0.357 0.000 1.231 33 I CB 0.676 38.299 38.000 -0.628 0.000 1.434 33 I HN 0.342 nan 8.210 nan 0.000 0.487 34 D N 5.187 125.442 120.400 -0.241 0.000 2.359 34 D HA -0.021 4.588 4.640 -0.052 0.000 0.250 34 D C 1.513 177.705 176.300 -0.181 0.000 1.264 34 D CA -0.106 53.802 54.000 -0.152 0.000 0.911 34 D CB 1.045 41.801 40.800 -0.073 0.000 1.056 34 D HN 0.645 nan 8.370 nan 0.000 0.499 35 T N 1.214 115.630 114.554 -0.230 0.000 2.929 35 T HA -0.183 4.136 4.350 -0.052 0.000 0.271 35 T C 1.454 176.045 174.700 -0.181 0.000 1.085 35 T CA 0.977 62.948 62.100 -0.215 0.000 1.125 35 T CB -0.277 68.499 68.868 -0.154 0.000 0.874 35 T HN 0.487 nan 8.240 nan 0.000 0.494 36 H N 0.526 119.605 119.070 0.016 0.000 2.512 36 H HA 0.157 4.682 4.556 -0.052 0.000 0.279 36 H C 1.837 177.172 175.328 0.012 0.000 0.999 36 H CA 1.373 57.437 56.048 0.026 0.000 1.283 36 H CB 0.017 29.788 29.762 0.016 0.000 1.421 36 H HN 0.438 nan 8.280 nan 0.000 0.554 37 T N 0.175 114.773 114.554 0.074 0.000 3.037 37 T HA 0.246 4.564 4.350 -0.052 0.000 0.251 37 T C 1.043 175.755 174.700 0.019 0.000 1.079 37 T CA 0.134 62.257 62.100 0.039 0.000 1.067 37 T CB 0.126 69.002 68.868 0.014 0.000 0.948 37 T HN 0.285 nan 8.240 nan 0.000 0.496 38 A N 2.079 124.903 122.820 0.007 0.000 2.450 38 A HA 0.400 4.688 4.320 -0.052 0.000 0.255 38 A C 0.258 177.866 177.584 0.039 0.000 1.096 38 A CA -0.101 51.955 52.037 0.031 0.000 0.778 38 A CB 0.129 19.169 19.000 0.066 0.000 1.031 38 A HN 0.263 nan 8.150 nan 0.000 0.494 39 K N 2.310 122.728 120.400 0.031 0.000 2.172 39 K HA 0.264 4.553 4.320 -0.052 0.000 0.276 39 K C -0.681 175.914 176.600 -0.008 0.000 1.013 39 K CA -0.476 55.822 56.287 0.019 0.000 0.913 39 K CB 0.614 33.120 32.500 0.010 0.000 1.055 39 K HN 0.728 nan 8.250 nan 0.000 0.461 40 Y N 3.083 123.310 120.300 -0.120 0.000 2.620 40 Y HA -0.055 4.463 4.550 -0.053 0.000 0.330 40 Y C -0.320 175.521 175.900 -0.097 0.000 1.186 40 Y CA 0.309 58.309 58.100 -0.167 0.000 1.467 40 Y CB 0.631 38.998 38.460 -0.155 0.000 1.262 40 Y HN 0.527 nan 8.280 nan 0.000 0.550 41 D N 8.324 128.224 120.400 -0.833 0.000 2.462 41 D HA 0.293 4.901 4.640 -0.052 0.000 0.245 41 D C -2.218 173.605 176.300 -0.795 0.000 1.122 41 D CA -2.518 51.104 54.000 -0.629 0.000 0.864 41 D CB 1.900 42.533 40.800 -0.277 0.000 1.098 41 D HN 0.334 nan 8.370 nan 0.000 0.541 42 P HA -0.072 nan 4.420 nan 0.000 0.220 42 P C 0.999 178.192 177.300 -0.179 0.000 1.148 42 P CA 0.713 63.576 63.100 -0.395 0.000 0.803 42 P CB 0.176 31.768 31.700 -0.180 0.000 0.782 43 S N -1.819 113.789 115.700 -0.154 0.000 2.660 43 S HA 0.059 4.498 4.470 -0.052 0.000 0.223 43 S C 0.621 175.188 174.600 -0.055 0.000 0.963 43 S CA -0.029 58.124 58.200 -0.078 0.000 0.932 43 S CB -0.876 62.291 63.200 -0.056 0.000 0.775 43 S HN -0.103 nan 8.310 nan 0.000 0.531 44 L N 2.550 123.727 121.223 -0.076 0.000 2.313 44 L HA 0.472 4.781 4.340 -0.052 0.000 0.282 44 L C 0.307 177.188 176.870 0.018 0.000 1.092 44 L CA 0.011 54.846 54.840 -0.009 0.000 0.831 44 L CB 0.543 42.601 42.059 -0.001 0.000 1.159 44 L HN 0.084 nan 8.230 nan 0.000 0.442 45 K N 4.766 125.185 120.400 0.032 0.000 2.138 45 K HA 0.335 4.624 4.320 -0.052 0.000 0.251 45 K C -2.186 174.447 176.600 0.055 0.000 1.015 45 K CA -1.156 55.148 56.287 0.028 0.000 0.917 45 K CB 0.067 32.572 32.500 0.008 0.000 1.021 45 K HN 0.351 nan 8.250 nan 0.000 0.485 46 P HA -0.003 nan 4.420 nan 0.000 0.271 46 P C -0.665 176.652 177.300 0.029 0.000 1.218 46 P CA -0.242 62.890 63.100 0.053 0.000 0.780 46 P CB 0.470 32.184 31.700 0.024 0.000 0.901 47 L N 1.993 123.246 121.223 0.049 0.000 2.380 47 L HA 0.211 4.519 4.340 -0.052 0.000 0.273 47 L C 0.356 177.163 176.870 -0.105 0.000 1.138 47 L CA 0.286 55.088 54.840 -0.063 0.000 0.832 47 L CB 0.675 42.675 42.059 -0.098 0.000 1.124 47 L HN 0.387 nan 8.230 nan 0.000 0.454 48 S N 4.106 119.713 115.700 -0.154 0.000 2.669 48 S HA 0.440 4.878 4.470 -0.052 0.000 0.315 48 S C -0.764 173.697 174.600 -0.233 0.000 1.106 48 S CA -0.631 57.474 58.200 -0.158 0.000 1.107 48 S CB 0.952 64.083 63.200 -0.114 0.000 0.990 48 S HN 0.343 nan 8.310 nan 0.000 0.471 49 V N 5.314 125.056 119.914 -0.287 0.000 2.277 49 V HA 0.393 4.482 4.120 -0.052 0.000 0.269 49 V C -0.034 175.807 176.094 -0.422 0.000 1.036 49 V CA -0.569 61.447 62.300 -0.473 0.000 0.821 49 V CB 0.916 32.374 31.823 -0.609 0.000 1.052 49 V HN 0.867 nan 8.190 nan 0.000 0.462 50 S N 4.740 120.277 115.700 -0.273 0.000 2.543 50 S HA 0.439 4.877 4.470 -0.052 0.000 0.299 50 S C 0.215 174.879 174.600 0.107 0.000 1.125 50 S CA -0.403 57.740 58.200 -0.095 0.000 1.098 50 S CB -0.015 63.161 63.200 -0.040 0.000 1.063 50 S HN 0.738 nan 8.310 nan 0.000 0.493 51 Y N 1.214 121.493 120.300 -0.035 0.000 2.555 51 Y HA 0.029 4.550 4.550 -0.050 0.000 0.259 51 Y C 1.847 177.742 175.900 -0.008 0.000 1.179 51 Y CA -0.683 57.400 58.100 -0.028 0.000 1.230 51 Y CB 0.387 38.828 38.460 -0.033 0.000 1.146 51 Y HN 0.605 nan 8.280 nan 0.000 0.526 52 D N 0.496 120.974 120.400 0.130 0.000 2.144 52 D HA -0.243 4.366 4.640 -0.052 0.000 0.199 52 D C 1.313 177.655 176.300 0.069 0.000 0.984 52 D CA 1.167 55.211 54.000 0.075 0.000 0.834 52 D CB -0.062 40.761 40.800 0.039 0.000 0.955 52 D HN 0.309 nan 8.370 nan 0.000 0.465 53 Q N 0.277 120.121 119.800 0.073 0.000 2.201 53 Q HA 0.390 4.698 4.340 -0.052 0.000 0.217 53 Q C -0.511 175.542 176.000 0.089 0.000 0.860 53 Q CA -0.271 55.572 55.803 0.066 0.000 0.984 53 Q CB 0.564 29.332 28.738 0.051 0.000 1.095 53 Q HN 0.347 nan 8.270 nan 0.000 0.477 54 A N 0.264 123.148 122.820 0.107 0.000 2.488 54 A HA 0.368 4.656 4.320 -0.052 0.000 0.249 54 A C -0.228 177.519 177.584 0.271 0.000 1.083 54 A CA 0.045 52.175 52.037 0.155 0.000 0.768 54 A CB 0.278 19.308 19.000 0.049 0.000 1.017 54 A HN 0.274 nan 8.150 nan 0.000 0.496 55 T N 2.611 117.374 114.554 0.349 0.000 2.963 55 T HA 0.433 4.751 4.350 -0.052 0.000 0.343 55 T C 0.328 175.117 174.700 0.149 0.000 1.146 55 T CA -0.225 62.009 62.100 0.224 0.000 1.016 55 T CB 0.357 69.306 68.868 0.135 0.000 1.046 55 T HN 0.858 nan 8.240 nan 0.000 0.496 56 S N 3.014 118.625 115.700 -0.148 0.000 2.585 56 S HA 0.432 4.871 4.470 -0.052 0.000 0.273 56 S C 0.878 175.324 174.600 -0.257 0.000 1.339 56 S CA -0.777 57.038 58.200 -0.641 0.000 1.028 56 S CB 0.885 63.698 63.200 -0.645 0.000 0.906 56 S HN 0.562 nan 8.310 nan 0.000 0.528 57 L N 0.658 121.735 121.223 -0.242 0.000 2.435 57 L HA 0.382 4.690 4.340 -0.052 0.000 0.195 57 L C 0.670 177.507 176.870 -0.055 0.000 1.072 57 L CA 0.059 54.838 54.840 -0.102 0.000 0.833 57 L CB -0.009 42.010 42.059 -0.067 0.000 1.081 57 L HN 0.848 nan 8.230 nan 0.000 0.485 58 R N -0.821 119.640 120.500 -0.066 0.000 2.690 58 R HA 0.524 4.832 4.340 -0.052 0.000 0.269 58 R C -1.388 174.860 176.300 -0.086 0.000 1.037 58 R CA -0.573 55.520 56.100 -0.012 0.000 0.877 58 R CB 1.427 31.707 30.300 -0.032 0.000 1.255 58 R HN -0.043 nan 8.270 nan 0.000 0.467 59 I N 1.824 122.316 120.570 -0.130 0.000 2.412 59 I HA 0.589 4.728 4.170 -0.052 0.000 0.296 59 I C -1.435 174.587 176.117 -0.158 0.000 0.987 59 I CA -1.430 59.703 61.300 -0.278 0.000 1.180 59 I CB 1.603 39.231 38.000 -0.620 0.000 1.340 59 I HN 0.701 nan 8.210 nan 0.000 0.455 60 L N 8.050 129.211 121.223 -0.105 0.000 2.438 60 L HA 0.494 4.802 4.340 -0.052 0.000 0.270 60 L C -1.165 175.710 176.870 0.007 0.000 0.972 60 L CA -0.340 54.470 54.840 -0.051 0.000 0.831 60 L CB 1.600 43.634 42.059 -0.042 0.000 1.273 60 L HN 0.584 nan 8.230 nan 0.000 0.405 61 N N 3.075 121.775 118.700 0.001 0.000 2.408 61 N HA 0.164 4.873 4.740 -0.052 0.000 0.257 61 N C -0.185 175.332 175.510 0.011 0.000 1.064 61 N CA -0.079 52.993 53.050 0.035 0.000 0.952 61 N CB 0.704 39.194 38.487 0.005 0.000 1.093 61 N HN 0.763 nan 8.380 nan 0.000 0.490 62 N N 3.005 121.721 118.700 0.027 0.000 2.238 62 N HA 0.148 4.857 4.740 -0.052 0.000 0.222 62 N C 0.926 176.352 175.510 -0.141 0.000 1.133 62 N CA 0.178 53.225 53.050 -0.004 0.000 0.854 62 N CB -0.127 38.403 38.487 0.071 0.000 1.041 62 N HN 0.642 nan 8.380 nan 0.000 0.510 63 G N -0.031 108.685 108.800 -0.139 0.000 2.184 63 G HA2 -0.330 3.598 3.960 -0.052 0.000 0.264 63 G HA3 -0.330 3.598 3.960 -0.052 0.000 0.264 63 G C 0.568 175.267 174.900 -0.335 0.000 0.975 63 G CA 0.863 45.808 45.100 -0.257 0.000 0.642 63 G HN 0.578 nan 8.290 nan 0.000 0.536 64 H N -0.940 118.230 119.070 0.168 0.000 2.381 64 H HA 0.629 5.188 4.556 0.006 0.000 0.252 64 H C 1.390 176.865 175.328 0.245 0.000 0.920 64 H CA 1.249 57.465 56.048 0.279 0.000 1.100 64 H CB 0.435 30.301 29.762 0.172 0.000 1.435 64 H HN 0.937 nan 8.280 nan 0.000 0.454 65 A N 0.895 123.858 122.820 0.237 0.000 2.583 65 A HA 0.545 4.834 4.320 -0.052 0.000 0.299 65 A C -1.638 176.063 177.584 0.196 0.000 1.258 65 A CA -0.691 51.428 52.037 0.136 0.000 0.682 65 A CB 0.475 19.451 19.000 -0.040 0.000 1.332 65 A HN 0.127 nan 8.150 nan 0.000 0.485 66 F N -0.194 119.835 119.950 0.133 0.000 2.469 66 F HA 0.732 5.214 4.527 -0.074 0.000 0.332 66 F C -0.515 175.294 175.800 0.015 0.000 1.103 66 F CA -0.883 57.115 58.000 -0.003 0.000 0.979 66 F CB 1.077 39.995 39.000 -0.136 0.000 1.137 66 F HN 0.443 nan 8.300 nan 0.000 0.463 67 N N 2.242 120.971 118.700 0.049 0.000 2.417 67 N HA 0.508 5.216 4.740 -0.052 0.000 0.274 67 N C -1.512 173.891 175.510 -0.178 0.000 0.987 67 N CA -0.951 52.066 53.050 -0.055 0.000 0.912 67 N CB 2.416 40.881 38.487 -0.036 0.000 1.177 67 N HN 0.448 nan 8.380 nan 0.000 0.490 68 V N 2.365 122.020 119.914 -0.430 0.000 2.385 68 V HA 0.152 4.241 4.120 -0.052 0.000 0.269 68 V C 0.152 176.042 176.094 -0.339 0.000 1.043 68 V CA -0.303 61.659 62.300 -0.564 0.000 0.906 68 V CB 0.514 31.723 31.823 -1.023 0.000 0.995 68 V HN 0.653 nan 8.190 nan 0.000 0.467 69 E N 4.104 124.156 120.200 -0.246 0.000 2.204 69 E HA 0.603 4.922 4.350 -0.052 0.000 0.276 69 E C -1.381 175.097 176.600 -0.204 0.000 0.974 69 E CA -0.478 55.868 56.400 -0.091 0.000 0.815 69 E CB 2.018 31.671 29.700 -0.078 0.000 1.119 69 E HN 0.477 nan 8.360 nan 0.000 0.393 70 F N 0.593 120.530 119.950 -0.022 0.000 2.538 70 F HA 0.160 4.655 4.527 -0.052 0.000 0.325 70 F C 0.454 176.272 175.800 0.031 0.000 1.066 70 F CA -1.010 57.000 58.000 0.017 0.000 0.946 70 F CB 1.255 40.263 39.000 0.014 0.000 1.199 70 F HN 0.279 nan 8.300 nan 0.000 0.473 71 D N 1.984 122.506 120.400 0.203 0.000 2.346 71 D HA 0.044 4.653 4.640 -0.052 0.000 0.260 71 D C 0.027 176.441 176.300 0.189 0.000 1.252 71 D CA 0.209 54.301 54.000 0.155 0.000 0.895 71 D CB 0.544 41.409 40.800 0.109 0.000 1.097 71 D HN 0.591 nan 8.370 nan 0.000 0.489 72 D N 0.823 121.345 120.400 0.204 0.000 2.462 72 D HA -0.078 4.531 4.640 -0.052 0.000 0.221 72 D C 1.120 177.575 176.300 0.258 0.000 1.173 72 D CA -0.163 53.982 54.000 0.242 0.000 0.831 72 D CB -0.260 40.775 40.800 0.392 0.000 1.001 72 D HN 0.215 nan 8.370 nan 0.000 0.499 73 S N -0.770 115.042 115.700 0.187 0.000 2.474 73 S HA -0.086 4.352 4.470 -0.052 0.000 0.235 73 S C 0.805 175.481 174.600 0.127 0.000 0.997 73 S CA 0.401 58.698 58.200 0.162 0.000 0.949 73 S CB -0.250 63.016 63.200 0.111 0.000 0.766 73 S HN 0.321 nan 8.310 nan 0.000 0.517 74 Q N 0.098 119.957 119.800 0.099 0.000 2.451 74 Q HA 0.432 4.741 4.340 -0.052 0.000 0.281 74 Q C -1.893 174.123 176.000 0.027 0.000 1.099 74 Q CA -0.925 54.914 55.803 0.059 0.000 0.806 74 Q CB 1.308 30.076 28.738 0.050 0.000 1.419 74 Q HN 0.027 nan 8.270 nan 0.000 0.427 75 D N 1.295 121.695 120.400 -0.001 0.000 2.383 75 D HA 0.116 4.725 4.640 -0.052 0.000 0.245 75 D C -0.076 176.219 176.300 -0.007 0.000 1.263 75 D CA 0.615 54.596 54.000 -0.032 0.000 0.936 75 D CB 0.558 41.331 40.800 -0.046 0.000 1.053 75 D HN 0.363 nan 8.370 nan 0.000 0.507 76 K N 0.796 121.197 120.400 0.002 0.000 2.606 76 K HA 0.347 4.635 4.320 -0.052 0.000 0.199 76 K C -0.010 176.616 176.600 0.044 0.000 1.403 76 K CA -0.193 56.111 56.287 0.028 0.000 1.011 76 K CB 0.806 33.336 32.500 0.049 0.000 1.623 76 K HN 0.213 nan 8.250 nan 0.000 0.512 77 A N 2.169 125.011 122.820 0.035 0.000 2.267 77 A HA 0.562 4.850 4.320 -0.052 0.000 0.315 77 A C -0.577 177.076 177.584 0.115 0.000 1.297 77 A CA -0.550 51.543 52.037 0.094 0.000 0.865 77 A CB 0.474 19.426 19.000 -0.080 0.000 1.165 77 A HN 0.065 nan 8.150 nan 0.000 0.513 78 V N 1.045 121.044 119.914 0.142 0.000 2.876 78 V HA 0.742 4.831 4.120 -0.052 0.000 0.312 78 V C -0.711 175.383 176.094 -0.002 0.000 1.085 78 V CA -0.965 61.375 62.300 0.068 0.000 0.945 78 V CB 1.758 33.569 31.823 -0.020 0.000 1.017 78 V HN 0.742 nan 8.190 nan 0.000 0.428 79 L N 4.163 125.316 121.223 -0.118 0.000 2.307 79 L HA 0.726 5.034 4.340 -0.052 0.000 0.284 79 L C -0.093 176.663 176.870 -0.190 0.000 1.023 79 L CA -0.421 54.230 54.840 -0.316 0.000 0.810 79 L CB 1.571 43.211 42.059 -0.699 0.000 1.231 79 L HN 1.089 nan 8.230 nan 0.000 0.423 80 K N 2.654 122.944 120.400 -0.183 0.000 2.430 80 K HA 0.852 5.140 4.320 -0.052 0.000 0.268 80 K C -0.097 176.418 176.600 -0.142 0.000 1.043 80 K CA -0.236 55.980 56.287 -0.118 0.000 0.899 80 K CB 1.688 34.155 32.500 -0.056 0.000 1.472 80 K HN 0.643 nan 8.250 nan 0.000 0.451 81 G N -0.546 108.198 108.800 -0.094 0.000 2.645 81 G HA2 0.145 4.074 3.960 -0.052 0.000 0.239 81 G HA3 0.145 4.074 3.960 -0.052 0.000 0.239 81 G C 0.593 175.433 174.900 -0.099 0.000 1.331 81 G CA 0.390 45.444 45.100 -0.076 0.000 0.890 81 G HN 1.778 nan 8.290 nan 0.000 0.572 82 G N -0.786 107.992 108.800 -0.037 0.000 2.611 82 G HA2 -0.067 3.862 3.960 -0.052 0.000 0.301 82 G HA3 -0.067 3.862 3.960 -0.052 0.000 0.301 82 G C -0.310 174.600 174.900 0.016 0.000 1.233 82 G CA 1.675 46.791 45.100 0.027 0.000 0.993 82 G HN 1.579 nan 8.290 nan 0.000 0.553 83 P HA 0.206 nan 4.420 nan 0.000 0.245 83 P C 0.706 177.976 177.300 -0.049 0.000 1.212 83 P CA 0.460 63.555 63.100 -0.009 0.000 0.774 83 P CB -0.003 31.701 31.700 0.006 0.000 0.999 84 L N 0.562 121.725 121.223 -0.100 0.000 2.350 84 L HA 0.331 4.639 4.340 -0.052 0.000 0.275 84 L C 0.327 177.214 176.870 0.028 0.000 1.099 84 L CA -0.449 54.343 54.840 -0.080 0.000 0.808 84 L CB 0.438 42.355 42.059 -0.238 0.000 1.149 84 L HN -0.277 nan 8.230 nan 0.000 0.442 85 D N 2.532 123.000 120.400 0.113 0.000 2.329 85 D HA 0.504 5.112 4.640 -0.052 0.000 0.232 85 D C 0.566 176.921 176.300 0.091 0.000 1.088 85 D CA 0.552 54.598 54.000 0.076 0.000 0.835 85 D CB 1.682 42.511 40.800 0.048 0.000 1.078 85 D HN 0.759 nan 8.370 nan 0.000 0.495 86 G N 2.733 111.554 108.800 0.036 0.000 2.593 86 G HA2 -0.198 3.731 3.960 -0.052 0.000 0.237 86 G HA3 -0.198 3.731 3.960 -0.052 0.000 0.237 86 G C -0.408 174.514 174.900 0.037 0.000 1.312 86 G CA -0.462 44.631 45.100 -0.011 0.000 0.896 86 G HN 0.490 nan 8.290 nan 0.000 0.574 87 T N 0.548 115.063 114.554 -0.065 0.000 2.797 87 T HA 0.617 4.935 4.350 -0.052 0.000 0.279 87 T C -0.921 173.694 174.700 -0.142 0.000 0.991 87 T CA -0.052 62.018 62.100 -0.051 0.000 0.979 87 T CB 1.427 70.230 68.868 -0.109 0.000 0.943 87 T HN 0.512 nan 8.240 nan 0.000 0.444 88 Y N 1.345 121.538 120.300 -0.178 0.000 2.341 88 Y HA 0.478 4.996 4.550 -0.054 0.000 0.338 88 Y C 0.656 176.429 175.900 -0.212 0.000 0.965 88 Y CA -1.137 56.853 58.100 -0.183 0.000 1.108 88 Y CB 1.596 39.991 38.460 -0.108 0.000 1.180 88 Y HN 0.375 nan 8.280 nan 0.000 0.458 89 R N 3.258 123.546 120.500 -0.355 0.000 2.254 89 R HA 0.318 4.627 4.340 -0.052 0.000 0.318 89 R C -0.884 175.308 176.300 -0.179 0.000 1.031 89 R CA -0.971 54.889 56.100 -0.400 0.000 0.905 89 R CB 0.676 30.460 30.300 -0.860 0.000 1.050 89 R HN 0.678 nan 8.270 nan 0.000 0.456 90 L N 5.699 126.915 121.223 -0.012 0.000 2.513 90 L HA 0.022 4.331 4.340 -0.052 0.000 0.272 90 L C 0.470 177.264 176.870 -0.127 0.000 1.187 90 L CA 0.977 55.678 54.840 -0.232 0.000 0.895 90 L CB 0.498 42.289 42.059 -0.447 0.000 1.147 90 L HN 0.846 nan 8.230 nan 0.000 0.483 91 I N 2.465 123.015 120.570 -0.033 0.000 3.718 91 I HA 0.176 4.314 4.170 -0.052 0.000 0.297 91 I C -0.145 176.045 176.117 0.122 0.000 1.220 91 I CA 0.104 61.481 61.300 0.130 0.000 1.381 91 I CB 0.289 38.424 38.000 0.226 0.000 1.238 91 I HN 0.915 nan 8.210 nan 0.000 0.448 92 Q N 0.340 120.171 119.800 0.053 0.000 2.687 92 Q HA 0.399 4.707 4.340 -0.052 0.000 0.295 92 Q C -1.275 174.806 176.000 0.135 0.000 0.920 92 Q CA -0.805 55.083 55.803 0.142 0.000 0.766 92 Q CB 1.497 30.272 28.738 0.062 0.000 1.467 92 Q HN 0.144 nan 8.270 nan 0.000 0.415 93 F N -1.280 118.754 119.950 0.139 0.000 2.613 93 F HA 0.927 5.427 4.527 -0.046 0.000 0.314 93 F C -1.016 174.787 175.800 0.005 0.000 1.075 93 F CA -0.552 57.438 58.000 -0.016 0.000 0.945 93 F CB 1.931 40.882 39.000 -0.081 0.000 1.310 93 F HN 0.921 nan 8.300 nan 0.000 0.467 94 H N -0.762 118.409 119.070 0.167 0.000 2.918 94 H HA 0.622 5.150 4.556 -0.046 0.000 0.303 94 H C -2.334 172.834 175.328 -0.267 0.000 1.380 94 H CA -1.084 54.924 56.048 -0.067 0.000 1.134 94 H CB 1.632 31.327 29.762 -0.112 0.000 1.842 94 H HN 0.650 nan 8.280 nan 0.000 0.533 95 F N -0.098 119.740 119.950 -0.187 0.000 2.611 95 F HA 0.509 5.001 4.527 -0.059 0.000 0.324 95 F C 0.140 175.928 175.800 -0.021 0.000 1.061 95 F CA -0.645 57.342 58.000 -0.022 0.000 0.954 95 F CB 1.855 40.938 39.000 0.139 0.000 1.301 95 F HN 0.437 nan 8.300 nan 0.000 0.482 96 H N -0.234 119.155 119.070 0.531 0.000 2.637 96 H HA 0.444 4.971 4.556 -0.048 0.000 0.363 96 H C -1.441 174.234 175.328 0.578 0.000 1.131 96 H CA -0.957 55.305 56.048 0.356 0.000 1.183 96 H CB 2.415 32.349 29.762 0.287 0.000 1.637 96 H HN 0.830 nan 8.280 nan 0.000 0.531 97 W N 0.871 122.441 121.300 0.450 0.000 2.961 97 W HA 0.673 5.290 4.660 -0.071 0.000 0.368 97 W C -0.908 175.840 176.519 0.381 0.000 1.213 97 W CA -1.325 56.249 57.345 0.381 0.000 1.173 97 W CB 0.539 30.259 29.460 0.433 0.000 1.487 97 W HN 0.725 nan 8.180 nan 0.000 0.585 98 G N -0.260 108.837 108.800 0.496 0.000 2.601 98 G HA2 0.421 4.349 3.960 -0.052 0.000 0.317 98 G HA3 0.421 4.349 3.960 -0.052 0.000 0.317 98 G C 0.269 175.401 174.900 0.387 0.000 1.246 98 G CA -0.414 44.926 45.100 0.400 0.000 1.012 98 G HN 0.949 nan 8.290 nan 0.000 0.494 99 S N -1.459 114.423 115.700 0.302 0.000 2.522 99 S HA 0.224 4.663 4.470 -0.052 0.000 0.227 99 S C 0.365 175.077 174.600 0.185 0.000 0.986 99 S CA 0.428 58.769 58.200 0.235 0.000 0.929 99 S CB -0.099 63.218 63.200 0.195 0.000 0.769 99 S HN 0.197 nan 8.310 nan 0.000 0.529 100 L N 1.308 122.638 121.223 0.178 0.000 2.472 100 L HA 0.466 4.774 4.340 -0.052 0.000 0.260 100 L C -0.197 176.735 176.870 0.103 0.000 0.963 100 L CA -0.383 54.530 54.840 0.120 0.000 0.829 100 L CB 1.904 44.026 42.059 0.104 0.000 1.348 100 L HN -0.158 nan 8.230 nan 0.000 0.408 101 D N 1.825 122.266 120.400 0.069 0.000 2.221 101 D HA -0.085 4.524 4.640 -0.052 0.000 0.204 101 D C 1.551 177.865 176.300 0.024 0.000 0.982 101 D CA 1.525 55.555 54.000 0.051 0.000 0.857 101 D CB 0.257 41.075 40.800 0.029 0.000 0.934 101 D HN 0.778 nan 8.370 nan 0.000 0.475 102 G N -0.186 108.618 108.800 0.007 0.000 3.262 102 G HA2 0.070 3.999 3.960 -0.052 0.000 0.228 102 G HA3 0.070 3.999 3.960 -0.052 0.000 0.228 102 G C 0.257 175.113 174.900 -0.074 0.000 1.197 102 G CA -0.149 44.926 45.100 -0.041 0.000 0.819 102 G HN 0.346 nan 8.290 nan 0.000 0.531 103 Q N -3.124 116.640 119.800 -0.059 0.000 2.522 103 Q HA 0.587 4.895 4.340 -0.052 0.000 0.285 103 Q C 0.101 175.990 176.000 -0.185 0.000 0.982 103 Q CA -0.450 55.242 55.803 -0.186 0.000 0.805 103 Q CB 1.398 30.088 28.738 -0.081 0.000 1.457 103 Q HN 0.452 nan 8.270 nan 0.000 0.394 104 G N 0.783 109.222 108.800 -0.601 0.000 3.288 104 G HA2 -0.192 3.737 3.960 -0.052 0.000 0.195 104 G HA3 -0.192 3.737 3.960 -0.052 0.000 0.195 104 G C 0.084 174.845 174.900 -0.231 0.000 1.093 104 G CA 0.017 44.900 45.100 -0.362 0.000 0.852 104 G HN 1.269 nan 8.290 nan 0.000 0.453 105 S N 0.803 116.456 115.700 -0.079 0.000 2.576 105 S HA 0.456 4.895 4.470 -0.052 0.000 0.272 105 S C 0.919 175.562 174.600 0.071 0.000 1.352 105 S CA 0.896 59.203 58.200 0.178 0.000 1.021 105 S CB 1.739 65.189 63.200 0.417 0.000 0.887 105 S HN 0.469 nan 8.310 nan 0.000 0.542 106 E N 0.931 121.280 120.200 0.248 0.000 2.045 106 E HA 0.016 4.334 4.350 -0.052 0.000 0.190 106 E C -0.053 176.595 176.600 0.079 0.000 0.968 106 E CA 0.522 57.023 56.400 0.167 0.000 0.813 106 E CB -0.208 29.553 29.700 0.101 0.000 0.780 106 E HN 0.786 nan 8.360 nan 0.000 0.455 107 H N 0.700 119.908 119.070 0.229 0.000 2.690 107 H HA 0.120 4.644 4.556 -0.053 0.000 0.365 107 H C 0.114 175.624 175.328 0.304 0.000 1.142 107 H CA 0.505 56.697 56.048 0.240 0.000 1.417 107 H CB 0.809 30.744 29.762 0.289 0.000 1.446 107 H HN 0.044 nan 8.280 nan 0.000 0.599 108 T N -1.255 113.435 114.554 0.227 0.000 2.916 108 T HA 0.613 4.931 4.350 -0.052 0.000 0.292 108 T C -0.823 173.861 174.700 -0.027 0.000 1.055 108 T CA -1.026 61.092 62.100 0.031 0.000 1.009 108 T CB 1.279 70.114 68.868 -0.055 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.404 122.246 119.914 -0.120 0.000 2.376 109 V HA 0.318 4.406 4.120 -0.052 0.000 0.287 109 V C -0.535 175.477 176.094 -0.136 0.000 1.015 109 V CA -0.651 61.557 62.300 -0.154 0.000 0.834 109 V CB 0.844 32.631 31.823 -0.060 0.000 1.001 109 V HN 1.122 nan 8.190 nan 0.000 0.428 110 D N 5.559 125.875 120.400 -0.140 0.000 2.704 110 D HA -0.190 4.418 4.640 -0.052 0.000 0.232 110 D C 1.024 177.276 176.300 -0.081 0.000 1.183 110 D CA 0.797 54.747 54.000 -0.083 0.000 0.647 110 D CB -0.371 40.407 40.800 -0.036 0.000 1.013 110 D HN 0.766 nan 8.370 nan 0.000 0.415 111 K N -2.577 117.768 120.400 -0.092 0.000 3.547 111 K HA -0.248 4.040 4.320 -0.052 0.000 0.309 111 K C 0.543 177.068 176.600 -0.125 0.000 1.324 111 K CA 1.291 57.526 56.287 -0.088 0.000 0.988 111 K CB -1.354 31.108 32.500 -0.063 0.000 1.261 111 K HN 0.614 nan 8.250 nan 0.000 0.444 112 K N 2.333 122.630 120.400 -0.171 0.000 2.339 112 K HA 0.152 4.441 4.320 -0.052 0.000 0.286 112 K C -0.471 175.925 176.600 -0.339 0.000 1.050 112 K CA 0.023 56.147 56.287 -0.271 0.000 0.956 112 K CB 0.508 32.799 32.500 -0.349 0.000 0.990 112 K HN -0.015 nan 8.250 nan 0.000 0.475 113 K N 3.406 123.605 120.400 -0.334 0.000 2.159 113 K HA 0.204 4.492 4.320 -0.052 0.000 0.266 113 K C -0.894 175.484 176.600 -0.369 0.000 0.975 113 K CA -0.611 55.493 56.287 -0.305 0.000 0.865 113 K CB 0.935 33.256 32.500 -0.299 0.000 1.087 113 K HN 0.381 nan 8.250 nan 0.000 0.446 114 Y N -0.081 120.100 120.300 -0.198 0.000 2.480 114 Y HA 0.214 4.732 4.550 -0.053 0.000 0.323 114 Y C 1.390 177.275 175.900 -0.025 0.000 1.267 114 Y CA -0.259 57.785 58.100 -0.093 0.000 1.336 114 Y CB 1.080 39.518 38.460 -0.038 0.000 1.361 114 Y HN 0.732 nan 8.280 nan 0.000 0.518 115 A N 0.653 123.606 122.820 0.222 0.000 2.067 115 A HA 0.395 4.684 4.320 -0.052 0.000 0.219 115 A C 0.738 178.476 177.584 0.258 0.000 1.158 115 A CA 1.518 53.657 52.037 0.170 0.000 0.661 115 A CB -0.546 18.535 19.000 0.134 0.000 0.801 115 A HN 0.755 nan 8.150 nan 0.000 0.452 116 A N -1.680 121.340 122.820 0.333 0.000 2.540 116 A HA 0.658 4.946 4.320 -0.052 0.000 0.291 116 A C -1.076 176.778 177.584 0.450 0.000 1.083 116 A CA -0.195 52.111 52.037 0.448 0.000 0.650 116 A CB 0.641 19.963 19.000 0.536 0.000 1.292 116 A HN 0.225 nan 8.150 nan 0.000 0.435 117 E N -0.076 120.398 120.200 0.457 0.000 2.304 117 E HA 0.509 4.827 4.350 -0.052 0.000 0.277 117 E C -1.961 174.706 176.600 0.111 0.000 0.898 117 E CA -0.632 55.942 56.400 0.289 0.000 0.764 117 E CB 1.744 31.616 29.700 0.285 0.000 1.216 117 E HN 0.905 nan 8.360 nan 0.000 0.419 118 L N 4.223 125.403 121.223 -0.071 0.000 2.325 118 L HA 0.482 4.791 4.340 -0.052 0.000 0.279 118 L C -1.509 175.191 176.870 -0.282 0.000 1.054 118 L CA -0.044 54.505 54.840 -0.484 0.000 0.804 118 L CB 1.118 42.804 42.059 -0.621 0.000 1.200 118 L HN 0.633 nan 8.230 nan 0.000 0.436 119 H N 5.184 124.040 119.070 -0.356 0.000 2.646 119 H HA 0.516 5.040 4.556 -0.054 0.000 0.328 119 H C -1.142 174.023 175.328 -0.273 0.000 0.998 119 H CA -0.818 55.089 56.048 -0.236 0.000 1.225 119 H CB 1.481 31.124 29.762 -0.198 0.000 1.457 119 H HN 0.503 nan 8.280 nan 0.000 0.505 120 L N 4.326 125.554 121.223 0.010 0.000 2.287 120 L HA 0.354 4.663 4.340 -0.052 0.000 0.287 120 L C -0.543 176.246 176.870 -0.135 0.000 1.022 120 L CA -0.779 54.047 54.840 -0.022 0.000 0.814 120 L CB 1.426 43.518 42.059 0.055 0.000 1.217 120 L HN 0.357 nan 8.230 nan 0.000 0.420 121 V N 2.628 122.391 119.914 -0.252 0.000 2.398 121 V HA 0.435 4.523 4.120 -0.052 0.000 0.286 121 V C -0.665 175.254 176.094 -0.292 0.000 1.026 121 V CA -0.702 61.518 62.300 -0.134 0.000 0.868 121 V CB 1.152 33.025 31.823 0.084 0.000 0.982 121 V HN 0.653 nan 8.190 nan 0.000 0.443 122 H N 3.357 122.497 119.070 0.115 0.000 2.690 122 H HA 0.629 5.155 4.556 -0.050 0.000 0.368 122 H C -0.775 174.775 175.328 0.370 0.000 1.150 122 H CA -0.697 55.452 56.048 0.168 0.000 1.174 122 H CB 1.562 31.370 29.762 0.077 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.321 122.838 121.300 0.361 0.000 2.689 123 W HA 0.431 5.059 4.660 -0.053 0.000 0.340 123 W C -0.662 175.896 176.519 0.065 0.000 1.060 123 W CA -0.930 56.584 57.345 0.282 0.000 1.218 123 W CB 0.915 30.550 29.460 0.292 0.000 1.410 123 W HN 0.456 nan 8.180 nan 0.000 0.528 124 N N 3.209 121.927 118.700 0.029 0.000 2.427 124 N HA -0.014 4.694 4.740 -0.052 0.000 0.269 124 N C 0.601 176.036 175.510 -0.125 0.000 1.235 124 N CA 0.563 53.278 53.050 -0.559 0.000 0.934 124 N CB 0.784 38.944 38.487 -0.545 0.000 1.121 124 N HN 0.545 nan 8.380 nan 0.000 0.480 128 Y N 1.807 122.150 120.300 0.071 0.000 2.461 128 Y HA 0.305 4.824 4.550 -0.053 0.000 0.277 128 Y C 1.781 177.736 175.900 0.090 0.000 1.182 128 Y CA 0.177 58.315 58.100 0.064 0.000 1.276 128 Y CB 1.221 39.696 38.460 0.025 0.000 1.087 128 Y HN 0.449 nan 8.280 nan 0.000 0.519 129 G N 1.130 110.107 108.800 0.295 0.000 2.609 129 G HA2 -0.383 3.546 3.960 -0.052 0.000 0.235 129 G HA3 -0.383 3.546 3.960 -0.052 0.000 0.235 129 G C -0.072 174.930 174.900 0.171 0.000 1.177 129 G CA 0.821 46.062 45.100 0.234 0.000 0.707 129 G HN 0.553 nan 8.290 nan 0.000 0.513 130 D N -2.023 118.310 120.400 -0.111 0.000 2.583 130 D HA 0.596 5.204 4.640 -0.052 0.000 0.248 130 D C 0.697 176.411 176.300 -0.977 0.000 1.209 130 D CA -0.308 53.329 54.000 -0.605 0.000 0.848 130 D CB 0.289 40.928 40.800 -0.268 0.000 1.431 130 D HN 0.289 nan 8.370 nan 0.000 0.436 131 F N 1.075 120.142 119.950 -1.473 0.000 2.095 131 F HA 0.037 4.534 4.527 -0.050 0.000 0.298 131 F C 2.166 177.691 175.800 -0.458 0.000 1.104 131 F CA 2.283 59.627 58.000 -1.094 0.000 1.232 131 F CB -0.460 37.989 39.000 -0.919 0.000 0.987 131 F HN 0.505 nan 8.300 nan 0.000 0.475 132 G N 0.705 109.281 108.800 -0.374 0.000 2.469 132 G HA2 -0.281 3.647 3.960 -0.052 0.000 0.220 132 G HA3 -0.281 3.647 3.960 -0.052 0.000 0.220 132 G C 1.797 176.498 174.900 -0.331 0.000 1.136 132 G CA 0.882 45.786 45.100 -0.327 0.000 0.759 132 G HN 0.224 nan 8.290 nan 0.000 0.562 133 K N 0.600 120.835 120.400 -0.275 0.000 2.062 133 K HA 0.147 4.435 4.320 -0.052 0.000 0.205 133 K C 2.953 179.359 176.600 -0.325 0.000 1.051 133 K CA 1.012 57.163 56.287 -0.226 0.000 0.941 133 K CB -0.560 31.880 32.500 -0.101 0.000 0.719 133 K HN 0.247 nan 8.250 nan 0.000 0.440 134 A N 1.333 123.987 122.820 -0.277 0.000 1.933 134 A HA -0.132 4.156 4.320 -0.052 0.000 0.218 134 A C 2.204 179.600 177.584 -0.313 0.000 1.175 134 A CA 1.915 53.818 52.037 -0.223 0.000 0.628 134 A CB -0.746 18.323 19.000 0.115 0.000 0.814 134 A HN 0.187 nan 8.150 nan 0.000 0.444 135 V N -2.588 117.067 119.914 -0.432 0.000 3.141 135 V HA -0.127 3.961 4.120 -0.052 0.000 0.265 135 V C 1.484 177.418 176.094 -0.267 0.000 1.126 135 V CA 1.909 63.984 62.300 -0.374 0.000 1.141 135 V CB -0.874 30.627 31.823 -0.536 0.000 0.743 135 V HN 0.622 nan 8.190 nan 0.000 0.492 136 Q N 0.354 119.982 119.800 -0.286 0.000 2.320 136 Q HA 0.214 4.522 4.340 -0.052 0.000 0.201 136 Q C -0.167 175.686 176.000 -0.245 0.000 0.910 136 Q CA 0.076 55.743 55.803 -0.225 0.000 0.946 136 Q CB 0.288 28.901 28.738 -0.209 0.000 1.062 136 Q HN 0.696 nan 8.270 nan 0.000 0.503 137 Q N 0.172 119.792 119.800 -0.300 0.000 2.365 137 Q HA 0.224 4.532 4.340 -0.052 0.000 0.269 137 Q C -1.997 173.928 176.000 -0.125 0.000 1.061 137 Q CA -2.185 53.434 55.803 -0.306 0.000 0.816 137 Q CB 1.449 29.760 28.738 -0.712 0.000 1.325 137 Q HN -0.093 nan 8.270 nan 0.000 0.446 138 P HA -0.159 nan 4.420 nan 0.000 0.218 138 P C 0.210 177.545 177.300 0.058 0.000 1.148 138 P CA 1.444 64.551 63.100 0.011 0.000 0.822 138 P CB 0.318 32.035 31.700 0.028 0.000 0.784 139 D N -1.175 119.293 120.400 0.112 0.000 2.643 139 D HA 0.144 4.752 4.640 -0.052 0.000 0.244 139 D C 1.542 178.027 176.300 0.308 0.000 1.257 139 D CA -0.490 53.634 54.000 0.207 0.000 0.831 139 D CB -0.936 39.999 40.800 0.226 0.000 1.043 139 D HN 0.038 nan 8.370 nan 0.000 0.488 140 G N 0.109 109.024 108.800 0.192 0.000 2.464 140 G HA2 0.142 4.070 3.960 -0.052 0.000 0.217 140 G HA3 0.142 4.070 3.960 -0.052 0.000 0.217 140 G C 0.623 175.700 174.900 0.295 0.000 1.138 140 G CA 0.268 45.483 45.100 0.192 0.000 0.793 140 G HN 0.308 nan 8.290 nan 0.000 0.539 141 L N -0.540 120.857 121.223 0.290 0.000 2.371 141 L HA 0.736 5.044 4.340 -0.052 0.000 0.262 141 L C -0.796 176.154 176.870 0.134 0.000 1.006 141 L CA -1.193 53.828 54.840 0.301 0.000 0.818 141 L CB 2.508 44.645 42.059 0.129 0.000 1.354 141 L HN -0.002 nan 8.230 nan 0.000 0.415 142 A N 1.809 124.633 122.820 0.007 0.000 2.343 142 A HA 0.776 5.064 4.320 -0.052 0.000 0.308 142 A C -1.059 176.374 177.584 -0.252 0.000 1.092 142 A CA -0.472 51.349 52.037 -0.359 0.000 0.751 142 A CB 1.585 20.136 19.000 -0.750 0.000 1.203 142 A HN 0.339 nan 8.150 nan 0.000 0.452 143 V N 3.716 123.291 119.914 -0.564 0.000 2.417 143 V HA 0.346 4.435 4.120 -0.052 0.000 0.291 143 V C -0.042 175.826 176.094 -0.376 0.000 1.024 143 V CA -0.545 61.425 62.300 -0.550 0.000 0.861 143 V CB 1.600 32.734 31.823 -1.148 0.000 0.985 143 V HN 0.827 nan 8.190 nan 0.000 0.436 144 L N 4.718 125.899 121.223 -0.070 0.000 2.261 144 L HA 0.605 4.914 4.340 -0.052 0.000 0.289 144 L C 0.684 177.609 176.870 0.093 0.000 1.059 144 L CA 0.041 54.874 54.840 -0.012 0.000 0.816 144 L CB 0.727 42.819 42.059 0.056 0.000 1.191 144 L HN 0.831 nan 8.230 nan 0.000 0.431 145 G N 6.095 114.982 108.800 0.145 0.000 2.348 145 G HA2 0.628 4.557 3.960 -0.052 0.000 0.312 145 G HA3 0.628 4.557 3.960 -0.052 0.000 0.312 145 G C -0.800 174.052 174.900 -0.080 0.000 1.126 145 G CA -0.424 44.796 45.100 0.200 0.000 0.865 145 G HN 0.590 nan 8.290 nan 0.000 0.474 146 I N 1.518 122.014 120.570 -0.123 0.000 2.534 146 I HA 0.291 4.429 4.170 -0.052 0.000 0.288 146 I C -0.851 175.151 176.117 -0.192 0.000 1.077 146 I CA -0.660 60.524 61.300 -0.193 0.000 1.051 146 I CB 2.121 40.075 38.000 -0.078 0.000 1.234 146 I HN 0.244 nan 8.210 nan 0.000 0.425 147 F N 5.884 125.797 119.950 -0.061 0.000 2.418 147 F HA 0.409 4.904 4.527 -0.053 0.000 0.341 147 F C -0.052 175.676 175.800 -0.119 0.000 1.120 147 F CA -0.366 57.511 58.000 -0.206 0.000 1.232 147 F CB 0.570 39.090 39.000 -0.801 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.000 124.361 121.223 0.229 0.000 2.376 148 L HA 0.402 4.710 4.340 -0.052 0.000 0.275 148 L C -0.335 176.690 176.870 0.259 0.000 0.987 148 L CA -0.670 54.297 54.840 0.212 0.000 0.828 148 L CB 1.698 43.904 42.059 0.246 0.000 1.249 148 L HN 0.595 nan 8.230 nan 0.000 0.409 149 K N 2.022 122.560 120.400 0.231 0.000 2.185 149 K HA 0.831 5.119 4.320 -0.052 0.000 0.240 149 K C -1.020 175.648 176.600 0.114 0.000 0.983 149 K CA -0.927 55.499 56.287 0.231 0.000 0.873 149 K CB 1.865 34.524 32.500 0.265 0.000 1.118 149 K HN 0.157 nan 8.250 nan 0.000 0.441 150 V N 1.358 121.317 119.914 0.076 0.000 2.407 150 V HA 0.531 4.619 4.120 -0.052 0.000 0.278 150 V C 0.437 176.547 176.094 0.026 0.000 1.037 150 V CA 0.496 62.813 62.300 0.029 0.000 0.900 150 V CB 0.418 32.249 31.823 0.013 0.000 0.983 150 V HN 1.110 nan 8.190 nan 0.000 0.459 151 G N 3.698 112.507 108.800 0.015 0.000 3.074 151 G HA2 0.232 4.160 3.960 -0.052 0.000 0.127 151 G HA3 0.232 4.160 3.960 -0.052 0.000 0.127 151 G C -0.325 174.579 174.900 0.006 0.000 1.216 151 G CA -0.039 45.070 45.100 0.015 0.000 1.390 151 G HN 0.560 nan 8.290 nan 0.000 0.676 152 S N 0.654 116.361 115.700 0.011 0.000 2.632 152 S HA 0.673 5.112 4.470 -0.052 0.000 0.271 152 S C 0.537 175.140 174.600 0.004 0.000 1.260 152 S CA 0.190 58.394 58.200 0.006 0.000 1.010 152 S CB 1.451 64.658 63.200 0.011 0.000 0.965 152 S HN 1.229 nan 8.310 nan 0.000 0.534 153 A N 1.571 124.391 122.820 -0.000 0.000 2.462 153 A HA 0.376 4.665 4.320 -0.052 0.000 0.243 153 A C 0.166 177.760 177.584 0.016 0.000 1.076 153 A CA -0.174 51.861 52.037 -0.003 0.000 0.773 153 A CB -0.055 18.943 19.000 -0.004 0.000 1.010 153 A HN 0.572 nan 8.150 nan 0.000 0.493 154 K N 3.056 123.470 120.400 0.024 0.000 2.263 154 K HA 0.390 4.678 4.320 -0.052 0.000 0.282 154 K C -2.132 174.510 176.600 0.070 0.000 1.089 154 K CA -2.124 54.196 56.287 0.055 0.000 0.907 154 K CB 0.869 33.417 32.500 0.081 0.000 1.148 154 K HN 0.314 nan 8.250 nan 0.000 0.470 155 P HA -0.079 nan 4.420 nan 0.000 0.216 155 P C 0.876 178.239 177.300 0.105 0.000 1.153 155 P CA 0.979 64.119 63.100 0.067 0.000 0.848 155 P CB 0.218 31.946 31.700 0.046 0.000 0.787 156 G N -0.717 108.151 108.800 0.113 0.000 2.708 156 G HA2 -0.158 3.770 3.960 -0.052 0.000 0.210 156 G HA3 -0.158 3.770 3.960 -0.052 0.000 0.210 156 G C 1.198 176.297 174.900 0.331 0.000 1.141 156 G CA 0.177 45.370 45.100 0.154 0.000 0.788 156 G HN 0.243 nan 8.290 nan 0.000 0.531 157 L N -0.695 120.706 121.223 0.296 0.000 2.556 157 L HA 0.368 4.676 4.340 -0.052 0.000 0.226 157 L C 2.310 179.339 176.870 0.266 0.000 1.089 157 L CA 0.783 55.830 54.840 0.345 0.000 0.864 157 L CB 0.304 42.502 42.059 0.232 0.000 1.067 157 L HN 0.171 nan 8.230 nan 0.000 0.477 158 Q N 0.103 120.026 119.800 0.205 0.000 2.224 158 Q HA -0.160 4.148 4.340 -0.052 0.000 0.203 158 Q C 1.948 178.046 176.000 0.162 0.000 0.970 158 Q CA 1.603 57.485 55.803 0.132 0.000 0.865 158 Q CB -0.020 28.771 28.738 0.087 0.000 0.922 158 Q HN 0.449 nan 8.270 nan 0.000 0.445 159 K N -1.122 119.444 120.400 0.277 0.000 2.148 159 K HA -0.073 4.215 4.320 -0.052 0.000 0.204 159 K C 1.839 178.640 176.600 0.335 0.000 1.050 159 K CA 1.209 57.687 56.287 0.318 0.000 0.942 159 K CB 0.067 32.818 32.500 0.418 0.000 0.724 159 K HN 0.060 nan 8.250 nan 0.000 0.446 160 V N 0.615 120.668 119.914 0.231 0.000 2.323 160 V HA -0.203 3.885 4.120 -0.052 0.000 0.244 160 V C 2.184 178.172 176.094 -0.177 0.000 1.041 160 V CA 1.345 63.599 62.300 -0.076 0.000 1.025 160 V CB -0.217 31.563 31.823 -0.072 0.000 0.656 160 V HN 0.063 nan 8.190 nan 0.000 0.451 161 V N 0.486 120.369 119.914 -0.052 0.000 2.287 161 V HA -0.292 3.797 4.120 -0.052 0.000 0.248 161 V C 2.257 178.288 176.094 -0.105 0.000 1.053 161 V CA 2.334 64.585 62.300 -0.083 0.000 1.027 161 V CB -0.705 31.100 31.823 -0.029 0.000 0.646 161 V HN 0.590 nan 8.190 nan 0.000 0.447 162 D N -0.638 119.740 120.400 -0.037 0.000 2.219 162 D HA -0.099 4.509 4.640 -0.052 0.000 0.205 162 D C 1.967 178.237 176.300 -0.050 0.000 0.970 162 D CA 1.010 54.994 54.000 -0.026 0.000 0.851 162 D CB -0.097 40.717 40.800 0.023 0.000 0.943 162 D HN 0.360 nan 8.370 nan 0.000 0.488 163 V N 0.958 120.833 119.914 -0.066 0.000 3.217 163 V HA -0.047 4.042 4.120 -0.052 0.000 0.264 163 V C 2.138 178.106 176.094 -0.211 0.000 1.135 163 V CA 0.412 62.657 62.300 -0.091 0.000 1.142 163 V CB -0.232 31.570 31.823 -0.034 0.000 0.754 163 V HN 0.170 nan 8.190 nan 0.000 0.484 164 L N -0.614 120.437 121.223 -0.286 0.000 2.131 164 L HA -0.135 4.174 4.340 -0.052 0.000 0.210 164 L C 2.260 178.998 176.870 -0.221 0.000 1.092 164 L CA 1.455 56.080 54.840 -0.358 0.000 0.759 164 L CB -0.731 41.069 42.059 -0.431 0.000 0.903 164 L HN 0.333 nan 8.230 nan 0.000 0.435 165 D N 0.003 120.313 120.400 -0.150 0.000 2.149 165 D HA -0.155 4.453 4.640 -0.052 0.000 0.198 165 D C 2.291 178.537 176.300 -0.089 0.000 0.990 165 D CA 1.368 55.308 54.000 -0.099 0.000 0.839 165 D CB 0.016 40.774 40.800 -0.070 0.000 0.948 165 D HN 0.181 nan 8.370 nan 0.000 0.460 166 S N 0.078 115.722 115.700 -0.095 0.000 2.474 166 S HA -0.065 4.374 4.470 -0.052 0.000 0.235 166 S C 1.624 176.172 174.600 -0.087 0.000 0.997 166 S CA 0.435 58.588 58.200 -0.077 0.000 0.949 166 S CB -0.050 63.108 63.200 -0.069 0.000 0.766 166 S HN 0.479 nan 8.310 nan 0.000 0.517 167 I N -1.794 118.704 120.570 -0.120 0.000 3.083 167 I HA 0.462 4.600 4.170 -0.052 0.000 0.336 167 I C 0.857 176.912 176.117 -0.103 0.000 1.497 167 I CA -0.515 60.716 61.300 -0.114 0.000 0.936 167 I CB 0.411 38.321 38.000 -0.150 0.000 1.671 167 I HN -0.149 nan 8.210 nan 0.000 0.535 168 K N 1.767 122.116 120.400 -0.084 0.000 2.103 168 K HA -0.056 4.233 4.320 -0.052 0.000 0.207 168 K C 0.686 177.259 176.600 -0.044 0.000 1.048 168 K CA 1.971 58.218 56.287 -0.068 0.000 0.930 168 K CB 0.065 32.533 32.500 -0.052 0.000 0.716 168 K HN 0.702 nan 8.250 nan 0.000 0.444 169 T N -1.780 112.753 114.554 -0.036 0.000 2.924 169 T HA 0.245 4.564 4.350 -0.052 0.000 0.291 169 T C -0.796 173.890 174.700 -0.024 0.000 1.045 169 T CA -1.142 60.945 62.100 -0.022 0.000 1.015 169 T CB 1.792 70.650 68.868 -0.017 0.000 1.103 169 T HN 0.098 nan 8.240 nan 0.000 0.496 170 K N 0.247 120.635 120.400 -0.021 0.000 2.530 170 K HA 0.266 4.555 4.320 -0.052 0.000 0.280 170 K C 1.421 177.999 176.600 -0.038 0.000 1.004 170 K CA 1.483 57.747 56.287 -0.039 0.000 1.071 170 K CB -0.683 31.780 32.500 -0.060 0.000 0.876 170 K HN 1.163 nan 8.250 nan 0.000 0.487 171 G N 3.043 111.820 108.800 -0.038 0.000 2.217 171 G HA2 -0.203 3.726 3.960 -0.052 0.000 0.246 171 G HA3 -0.203 3.726 3.960 -0.052 0.000 0.246 171 G C -0.291 174.590 174.900 -0.030 0.000 0.990 171 G CA -0.114 44.966 45.100 -0.033 0.000 0.627 171 G HN 0.544 nan 8.290 nan 0.000 0.522 172 K N 1.532 121.912 120.400 -0.033 0.000 2.298 172 K HA 0.583 4.872 4.320 -0.052 0.000 0.280 172 K C 0.519 177.092 176.600 -0.045 0.000 1.032 172 K CA 0.620 56.884 56.287 -0.038 0.000 0.958 172 K CB 1.438 33.912 32.500 -0.044 0.000 0.978 172 K HN 0.795 nan 8.250 nan 0.000 0.472 173 S N 0.055 115.728 115.700 -0.045 0.000 2.595 173 S HA 0.865 5.304 4.470 -0.052 0.000 0.281 173 S C -1.080 173.492 174.600 -0.047 0.000 1.117 173 S CA -0.978 57.191 58.200 -0.052 0.000 0.873 173 S CB 2.205 65.379 63.200 -0.043 0.000 1.108 173 S HN 0.575 nan 8.310 nan 0.000 0.477 174 A N 1.066 123.856 122.820 -0.049 0.000 2.475 174 A HA 0.703 4.992 4.320 -0.052 0.000 0.301 174 A C -1.161 176.439 177.584 0.026 0.000 1.059 174 A CA -0.851 51.177 52.037 -0.015 0.000 0.710 174 A CB 0.832 19.821 19.000 -0.018 0.000 1.288 174 A HN 0.815 nan 8.150 nan 0.000 0.408 175 D N 0.317 120.741 120.400 0.040 0.000 2.488 175 D HA 0.275 4.884 4.640 -0.052 0.000 0.238 175 D C -1.059 175.333 176.300 0.154 0.000 1.138 175 D CA 1.422 55.455 54.000 0.056 0.000 0.873 175 D CB 0.491 41.305 40.800 0.023 0.000 1.183 175 D HN 0.355 nan 8.370 nan 0.000 0.458 176 F N 1.345 121.245 119.950 -0.083 0.000 2.883 176 F HA 0.049 4.551 4.527 -0.040 0.000 0.383 176 F C -0.232 175.517 175.800 -0.084 0.000 1.342 176 F CA -0.493 57.456 58.000 -0.085 0.000 1.150 176 F CB 0.371 39.288 39.000 -0.139 0.000 2.189 176 F HN 0.119 nan 8.300 nan 0.000 0.593 177 T N -1.530 112.921 114.554 -0.172 0.000 2.918 177 T HA 0.361 4.679 4.350 -0.052 0.000 0.283 177 T C 0.524 175.113 174.700 -0.186 0.000 1.001 177 T CA -0.005 62.008 62.100 -0.146 0.000 1.041 177 T CB 1.275 70.095 68.868 -0.080 0.000 1.028 177 T HN 0.477 nan 8.240 nan 0.000 0.511 178 N N -1.683 116.957 118.700 -0.101 0.000 2.708 178 N HA -0.195 4.513 4.740 -0.052 0.000 0.251 178 N C -0.804 174.666 175.510 -0.066 0.000 1.123 178 N CA 0.545 53.556 53.050 -0.065 0.000 0.739 178 N CB -1.992 36.455 38.487 -0.067 0.000 1.113 178 N HN 0.650 nan 8.380 nan 0.000 0.561 179 F N 1.947 121.769 119.950 -0.213 0.000 2.472 179 F HA 0.215 4.716 4.527 -0.044 0.000 0.364 179 F C 0.504 176.402 175.800 0.163 0.000 1.090 179 F CA -0.717 57.242 58.000 -0.070 0.000 1.188 179 F CB 0.526 39.532 39.000 0.009 0.000 1.105 179 F HN -0.003 nan 8.300 nan 0.000 0.536 180 D N 9.000 129.064 120.400 -0.559 0.000 2.396 180 D HA 0.246 4.854 4.640 -0.052 0.000 0.225 180 D C -1.784 174.281 176.300 -0.391 0.000 1.121 180 D CA -2.468 51.357 54.000 -0.293 0.000 0.853 180 D CB 1.442 42.128 40.800 -0.191 0.000 1.043 180 D HN 0.288 nan 8.370 nan 0.000 0.500 181 P HA -0.039 nan 4.420 nan 0.000 0.234 181 P C 0.969 178.334 177.300 0.108 0.000 1.167 181 P CA 0.332 63.495 63.100 0.105 0.000 0.763 181 P CB 0.363 32.075 31.700 0.020 0.000 0.835 182 R N -0.264 120.301 120.500 0.108 0.000 2.189 182 R HA 0.021 4.330 4.340 -0.052 0.000 0.223 182 R C 2.417 178.738 176.300 0.036 0.000 1.092 182 R CA 1.167 57.334 56.100 0.112 0.000 0.989 182 R CB -0.866 29.478 30.300 0.074 0.000 0.876 182 R HN 0.231 nan 8.270 nan 0.000 0.457 183 G N 0.380 109.173 108.800 -0.011 0.000 2.744 183 G HA2 -0.102 3.826 3.960 -0.052 0.000 0.211 183 G HA3 -0.102 3.826 3.960 -0.052 0.000 0.211 183 G C 1.199 176.142 174.900 0.071 0.000 1.143 183 G CA 0.095 45.199 45.100 0.007 0.000 0.788 183 G HN 0.165 nan 8.290 nan 0.000 0.534 184 L N -0.137 121.139 121.223 0.088 0.000 2.567 184 L HA 0.360 4.669 4.340 -0.052 0.000 0.225 184 L C 0.653 177.559 176.870 0.060 0.000 1.119 184 L CA -0.213 54.691 54.840 0.107 0.000 0.871 184 L CB -0.005 42.098 42.059 0.074 0.000 1.036 184 L HN 0.064 nan 8.230 nan 0.000 0.459 185 L N 1.236 122.484 121.223 0.040 0.000 2.375 185 L HA 0.325 4.633 4.340 -0.052 0.000 0.271 185 L C -1.853 175.021 176.870 0.007 0.000 1.107 185 L CA -1.774 53.073 54.840 0.011 0.000 0.806 185 L CB 0.445 42.498 42.059 -0.010 0.000 1.146 185 L HN -0.157 nan 8.230 nan 0.000 0.447 186 P HA 0.171 nan 4.420 nan 0.000 0.282 186 P C -0.160 177.124 177.300 -0.025 0.000 1.287 186 P CA -0.488 62.607 63.100 -0.009 0.000 0.792 186 P CB 0.907 32.598 31.700 -0.014 0.000 1.163 187 E N -0.552 119.631 120.200 -0.028 0.000 2.031 187 E HA -0.077 4.242 4.350 -0.052 0.000 0.193 187 E C 0.842 177.411 176.600 -0.052 0.000 0.994 187 E CA 1.085 57.463 56.400 -0.037 0.000 0.800 187 E CB -0.344 29.335 29.700 -0.035 0.000 0.752 187 E HN 0.299 nan 8.360 nan 0.000 0.447 188 S N -0.001 115.659 115.700 -0.066 0.000 2.545 188 S HA 0.188 4.626 4.470 -0.052 0.000 0.275 188 S C 0.556 175.110 174.600 -0.078 0.000 1.299 188 S CA -0.467 57.681 58.200 -0.087 0.000 1.048 188 S CB 0.528 63.648 63.200 -0.133 0.000 0.938 188 S HN 0.156 nan 8.310 nan 0.000 0.496 189 L N 3.010 124.198 121.223 -0.058 0.000 2.653 189 L HA 0.237 4.545 4.340 -0.052 0.000 0.232 189 L C 0.013 176.919 176.870 0.059 0.000 1.169 189 L CA -0.230 54.604 54.840 -0.010 0.000 0.951 189 L CB -0.289 41.767 42.059 -0.005 0.000 1.181 189 L HN 0.517 nan 8.230 nan 0.000 0.460 190 D N 1.271 121.625 120.400 -0.076 0.000 2.472 190 D HA 0.168 4.776 4.640 -0.052 0.000 0.237 190 D C -0.454 175.785 176.300 -0.101 0.000 1.141 190 D CA 0.810 54.716 54.000 -0.157 0.000 0.875 190 D CB 0.552 41.017 40.800 -0.559 0.000 1.192 190 D HN 0.145 nan 8.370 nan 0.000 0.450 191 Y N -1.132 119.108 120.300 -0.099 0.000 2.624 191 Y HA 0.553 5.072 4.550 -0.052 0.000 0.334 191 Y C -1.632 174.170 175.900 -0.163 0.000 1.155 191 Y CA -1.467 56.534 58.100 -0.164 0.000 1.046 191 Y CB 0.844 39.272 38.460 -0.054 0.000 1.316 191 Y HN 0.232 nan 8.280 nan 0.000 0.457 192 W N 1.275 122.814 121.300 0.398 0.000 2.570 192 W HA 0.641 5.268 4.660 -0.054 0.000 0.337 192 W C -0.624 176.152 176.519 0.428 0.000 1.067 192 W CA -0.764 56.759 57.345 0.296 0.000 1.229 192 W CB 2.282 31.889 29.460 0.245 0.000 1.355 192 W HN 0.735 nan 8.180 nan 0.000 0.555 193 T N 2.470 117.372 114.554 0.580 0.000 2.912 193 T HA 0.658 4.976 4.350 -0.052 0.000 0.299 193 T C -1.660 173.291 174.700 0.418 0.000 1.052 193 T CA -0.255 62.102 62.100 0.429 0.000 0.996 193 T CB 1.293 70.369 68.868 0.345 0.000 1.070 193 T HN 0.321 nan 8.240 nan 0.000 0.465 194 Y N 2.148 122.595 120.300 0.245 0.000 2.592 194 Y HA 0.762 5.280 4.550 -0.053 0.000 0.334 194 Y C -3.209 172.827 175.900 0.225 0.000 1.136 194 Y CA -2.607 55.615 58.100 0.203 0.000 1.042 194 Y CB 0.835 39.405 38.460 0.182 0.000 1.325 194 Y HN 0.375 nan 8.280 nan 0.000 0.457 195 P HA 0.478 nan 4.420 nan 0.000 0.282 195 P C -0.396 177.058 177.300 0.257 0.000 1.262 195 P CA 0.482 63.666 63.100 0.139 0.000 0.773 195 P CB 1.758 33.547 31.700 0.148 0.000 0.879 196 G N 1.657 110.584 108.800 0.212 0.000 2.871 196 G HA2 0.636 4.565 3.960 -0.052 0.000 0.282 196 G HA3 0.636 4.565 3.960 -0.052 0.000 0.282 196 G C -1.086 174.007 174.900 0.322 0.000 1.212 196 G CA -0.370 44.966 45.100 0.394 0.000 0.812 196 G HN 0.652 nan 8.290 nan 0.000 0.547 197 S N -1.373 114.593 115.700 0.443 0.000 2.697 197 S HA 0.694 5.132 4.470 -0.052 0.000 0.289 197 S C -0.425 174.402 174.600 0.380 0.000 1.149 197 S CA -0.755 57.621 58.200 0.293 0.000 0.850 197 S CB 1.111 64.425 63.200 0.190 0.000 1.151 197 S HN 0.695 nan 8.310 nan 0.000 0.491 198 L N 1.885 123.223 121.223 0.191 0.000 2.559 198 L HA 0.121 4.429 4.340 -0.052 0.000 0.282 198 L C 1.835 178.811 176.870 0.175 0.000 1.232 198 L CA 0.348 55.289 54.840 0.169 0.000 0.885 198 L CB 0.276 42.340 42.059 0.009 0.000 1.131 198 L HN 1.098 nan 8.230 nan 0.000 0.498 199 T N -2.968 111.735 114.554 0.249 0.000 3.081 199 T HA 0.029 4.348 4.350 -0.052 0.000 0.250 199 T C 0.688 175.465 174.700 0.127 0.000 1.100 199 T CA 0.214 62.442 62.100 0.213 0.000 1.038 199 T CB -0.209 68.805 68.868 0.243 0.000 0.962 199 T HN 0.715 nan 8.240 nan 0.000 0.516 200 T N -0.445 114.030 114.554 -0.131 0.000 2.918 200 T HA 0.611 4.929 4.350 -0.052 0.000 0.286 200 T C -3.250 170.787 174.700 -1.104 0.000 1.026 200 T CA -2.569 59.074 62.100 -0.762 0.000 1.031 200 T CB 1.550 70.084 68.868 -0.556 0.000 1.046 200 T HN -0.204 nan 8.240 nan 0.000 0.479 201 P HA 0.101 nan 4.420 nan 0.000 0.264 201 P C -2.004 174.557 177.300 -1.233 0.000 1.179 201 P CA -0.801 61.168 63.100 -1.885 0.000 0.763 201 P CB -0.069 30.076 31.700 -2.591 0.000 0.806 202 P HA 0.157 nan 4.420 nan 0.000 0.255 202 P C 0.175 177.133 177.300 -0.570 0.000 1.301 202 P CA 0.099 62.573 63.100 -1.043 0.000 0.817 202 P CB -0.126 31.347 31.700 -0.378 0.000 1.259 203 L N -3.389 117.549 121.223 -0.475 0.000 4.179 203 L HA -0.232 4.077 4.340 -0.052 0.000 0.418 203 L C 0.102 176.927 176.870 -0.074 0.000 1.168 203 L CA 0.048 54.763 54.840 -0.209 0.000 0.972 203 L CB -2.229 39.746 42.059 -0.141 0.000 2.005 203 L HN 0.099 nan 8.230 nan 0.000 0.935 204 L N 0.798 121.967 121.223 -0.091 0.000 2.525 204 L HA -0.043 4.266 4.340 -0.052 0.000 0.278 204 L C 1.264 178.139 176.870 0.007 0.000 1.218 204 L CA 0.628 55.444 54.840 -0.039 0.000 0.878 204 L CB 0.108 42.126 42.059 -0.068 0.000 1.127 204 L HN 0.118 nan 8.230 nan 0.000 0.492 205 E N 2.476 122.689 120.200 0.022 0.000 2.028 205 E HA 0.077 4.395 4.350 -0.052 0.000 0.275 205 E C 0.140 176.759 176.600 0.032 0.000 1.171 205 E CA -0.242 56.189 56.400 0.052 0.000 1.186 205 E CB 0.077 29.815 29.700 0.063 0.000 1.256 205 E HN 0.720 nan 8.360 nan 0.000 0.474 206 C N -1.101 118.210 119.300 0.020 0.000 3.240 206 C HA 0.420 4.849 4.460 -0.052 0.000 0.271 206 C C 0.327 175.317 174.990 0.000 0.000 1.534 206 C CA -0.668 58.350 59.018 -0.000 0.000 1.796 206 C CB -0.981 26.734 27.740 -0.042 0.000 2.892 206 C HN 0.135 nan 8.230 nan 0.000 0.566 207 V N 2.037 121.940 119.914 -0.019 0.000 2.417 207 V HA 0.446 4.534 4.120 -0.052 0.000 0.291 207 V C 0.155 176.129 176.094 -0.200 0.000 1.024 207 V CA 0.303 62.501 62.300 -0.171 0.000 0.861 207 V CB 1.722 33.337 31.823 -0.346 0.000 0.985 207 V HN 0.442 nan 8.190 nan 0.000 0.436 208 T N 4.605 119.000 114.554 -0.265 0.000 2.749 208 T HA 0.282 4.600 4.350 -0.052 0.000 0.295 208 T C -0.531 173.893 174.700 -0.460 0.000 0.936 208 T CA 0.071 62.007 62.100 -0.273 0.000 1.060 208 T CB 0.139 68.859 68.868 -0.248 0.000 0.904 208 T HN 0.570 nan 8.240 nan 0.000 0.500 209 W N 3.555 124.617 121.300 -0.397 0.000 2.351 209 W HA 0.593 5.219 4.660 -0.057 0.000 0.311 209 W C -0.141 176.213 176.519 -0.276 0.000 1.168 209 W CA -0.749 56.348 57.345 -0.414 0.000 1.200 209 W CB 0.665 29.678 29.460 -0.744 0.000 1.221 209 W HN 0.456 nan 8.180 nan 0.000 0.519 210 I N 4.661 125.244 120.570 0.023 0.000 2.476 210 I HA 0.225 4.363 4.170 -0.052 0.000 0.281 210 I C -0.882 175.277 176.117 0.070 0.000 1.040 210 I CA -0.845 60.433 61.300 -0.037 0.000 1.094 210 I CB 1.027 38.816 38.000 -0.351 0.000 1.219 210 I HN -0.088 nan 8.210 nan 0.000 0.450 211 V N 6.867 126.897 119.914 0.194 0.000 2.357 211 V HA 0.376 4.465 4.120 -0.052 0.000 0.284 211 V C 0.338 176.543 176.094 0.185 0.000 1.018 211 V CA -0.621 61.754 62.300 0.125 0.000 0.841 211 V CB 1.720 33.589 31.823 0.077 0.000 0.991 211 V HN 0.499 nan 8.190 nan 0.000 0.437 212 L N 4.461 125.696 121.223 0.019 0.000 2.453 212 L HA 0.236 4.545 4.340 -0.052 0.000 0.272 212 L C 1.646 178.535 176.870 0.032 0.000 1.182 212 L CA 0.078 54.914 54.840 -0.006 0.000 0.858 212 L CB 0.586 42.617 42.059 -0.047 0.000 1.120 212 L HN 0.735 nan 8.230 nan 0.000 0.474 213 K N 2.717 123.017 120.400 -0.167 0.000 2.116 213 K HA -0.059 4.229 4.320 -0.052 0.000 0.203 213 K C 0.703 177.327 176.600 0.040 0.000 1.052 213 K CA 0.661 56.835 56.287 -0.188 0.000 0.952 213 K CB 0.259 32.324 32.500 -0.725 0.000 0.729 213 K HN 0.625 nan 8.250 nan 0.000 0.446 214 E N 2.291 122.459 120.200 -0.053 0.000 2.180 214 E HA 0.139 4.458 4.350 -0.052 0.000 0.283 214 E C -2.398 174.219 176.600 0.029 0.000 1.061 214 E CA -2.631 53.761 56.400 -0.014 0.000 0.861 214 E CB 0.939 30.603 29.700 -0.060 0.000 1.056 214 E HN 0.100 nan 8.360 nan 0.000 0.407 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.414 176.912 177.300 0.043 0.000 1.231 215 P CA -0.133 62.979 63.100 0.020 0.000 0.790 215 P CB 0.459 32.155 31.700 -0.006 0.000 0.951 216 I N -1.817 118.787 120.570 0.057 0.000 2.577 216 I HA 0.553 4.691 4.170 -0.052 0.000 0.300 216 I C 0.087 176.253 176.117 0.082 0.000 0.990 216 I CA -0.609 60.732 61.300 0.067 0.000 1.283 216 I CB 1.585 39.632 38.000 0.079 0.000 1.411 216 I HN 0.170 nan 8.210 nan 0.000 0.515 217 S N 4.781 120.521 115.700 0.067 0.000 2.462 217 S HA 0.695 5.133 4.470 -0.052 0.000 0.294 217 S C -0.415 174.210 174.600 0.042 0.000 1.144 217 S CA -0.535 57.701 58.200 0.061 0.000 1.088 217 S CB 1.127 64.357 63.200 0.049 0.000 1.009 217 S HN 0.762 nan 8.310 nan 0.000 0.484 218 V N 2.455 122.381 119.914 0.020 0.000 2.960 218 V HA 0.868 4.956 4.120 -0.052 0.000 0.315 218 V C 0.200 176.267 176.094 -0.045 0.000 1.087 218 V CA -0.836 61.448 62.300 -0.028 0.000 0.982 218 V CB 1.238 33.004 31.823 -0.096 0.000 1.039 218 V HN 1.013 nan 8.190 nan 0.000 0.437 219 S N 1.069 116.731 115.700 -0.064 0.000 2.603 219 S HA 0.230 4.668 4.470 -0.052 0.000 0.268 219 S C 1.258 175.809 174.600 -0.082 0.000 1.317 219 S CA 0.445 58.611 58.200 -0.057 0.000 1.012 219 S CB 1.115 64.287 63.200 -0.047 0.000 0.926 219 S HN 1.080 nan 8.310 nan 0.000 0.539 220 S N 1.276 116.943 115.700 -0.056 0.000 2.380 220 S HA -0.167 4.271 4.470 -0.052 0.000 0.229 220 S C 2.007 176.558 174.600 -0.081 0.000 1.043 220 S CA 1.749 59.915 58.200 -0.057 0.000 1.038 220 S CB -0.620 62.562 63.200 -0.030 0.000 0.872 220 S HN 0.882 nan 8.310 nan 0.000 0.456 221 E N 0.611 120.766 120.200 -0.076 0.000 2.216 221 E HA -0.101 4.218 4.350 -0.052 0.000 0.192 221 E C 1.894 178.420 176.600 -0.123 0.000 0.988 221 E CA 0.525 56.878 56.400 -0.078 0.000 0.834 221 E CB -0.502 29.167 29.700 -0.052 0.000 0.772 221 E HN 0.630 nan 8.360 nan 0.000 0.479 222 Q N 0.977 120.679 119.800 -0.163 0.000 2.046 222 Q HA -0.079 4.230 4.340 -0.052 0.000 0.200 222 Q C 2.512 178.219 176.000 -0.488 0.000 0.975 222 Q CA 1.833 57.478 55.803 -0.262 0.000 0.836 222 Q CB -0.094 28.496 28.738 -0.248 0.000 0.896 222 Q HN 0.183 nan 8.270 nan 0.000 0.428 223 V N 1.104 120.723 119.914 -0.491 0.000 2.427 223 V HA -0.239 3.849 4.120 -0.052 0.000 0.248 223 V C 2.236 178.140 176.094 -0.316 0.000 1.051 223 V CA 1.324 63.265 62.300 -0.598 0.000 1.048 223 V CB -0.650 30.981 31.823 -0.320 0.000 0.666 223 V HN 0.322 nan 8.190 nan 0.000 0.456 224 L N -0.359 120.761 121.223 -0.173 0.000 2.081 224 L HA -0.237 4.071 4.340 -0.052 0.000 0.212 224 L C 2.620 179.452 176.870 -0.063 0.000 1.080 224 L CA 1.800 56.596 54.840 -0.074 0.000 0.754 224 L CB -0.404 41.624 42.059 -0.052 0.000 0.893 224 L HN 0.322 nan 8.230 nan 0.000 0.433 225 K N -1.323 119.014 120.400 -0.104 0.000 2.228 225 K HA -0.091 4.197 4.320 -0.052 0.000 0.202 225 K C 1.930 178.508 176.600 -0.036 0.000 1.051 225 K CA 0.772 57.017 56.287 -0.070 0.000 0.960 225 K CB -0.053 32.398 32.500 -0.082 0.000 0.743 225 K HN 0.045 nan 8.250 nan 0.000 0.458 226 F N 1.717 121.411 119.950 -0.426 0.000 2.126 226 F HA -0.138 4.366 4.527 -0.038 0.000 0.299 226 F C 1.938 177.561 175.800 -0.295 0.000 1.096 226 F CA 1.265 58.834 58.000 -0.718 0.000 1.255 226 F CB -0.466 37.648 39.000 -1.476 0.000 0.997 226 F HN -0.054 nan 8.300 nan 0.000 0.479 227 R N -0.014 120.555 120.500 0.115 0.000 2.280 227 R HA -0.089 4.220 4.340 -0.052 0.000 0.207 227 R C 1.716 178.106 176.300 0.150 0.000 1.043 227 R CA 0.648 56.919 56.100 0.283 0.000 1.006 227 R CB -0.244 30.188 30.300 0.219 0.000 0.885 227 R HN 0.273 nan 8.270 nan 0.000 0.467 228 K N -0.067 120.371 120.400 0.064 0.000 2.400 228 K HA 0.050 4.339 4.320 -0.052 0.000 0.194 228 K C 0.197 176.799 176.600 0.003 0.000 1.033 228 K CA -0.061 56.239 56.287 0.021 0.000 1.021 228 K CB 0.224 32.717 32.500 -0.011 0.000 0.808 228 K HN -0.079 nan 8.250 nan 0.000 0.505 229 L N 1.791 123.023 121.223 0.015 0.000 2.499 229 L HA -0.027 4.281 4.340 -0.052 0.000 0.281 229 L C 0.015 176.862 176.870 -0.038 0.000 1.234 229 L CA 0.818 55.656 54.840 -0.004 0.000 0.839 229 L CB 0.053 42.160 42.059 0.080 0.000 1.104 229 L HN 0.148 nan 8.230 nan 0.000 0.500 230 N N 2.046 120.714 118.700 -0.052 0.000 2.362 230 N HA 0.243 4.951 4.740 -0.052 0.000 0.298 230 N C 0.486 175.968 175.510 -0.047 0.000 1.048 230 N CA -0.537 52.481 53.050 -0.053 0.000 0.858 230 N CB 1.145 39.630 38.487 -0.003 0.000 1.218 230 N HN 0.449 nan 8.380 nan 0.000 0.488 231 F N 0.521 120.480 119.950 0.015 0.000 2.234 231 F HA -0.099 4.374 4.527 -0.091 0.000 0.299 231 F C 1.628 177.382 175.800 -0.076 0.000 1.087 231 F CA 0.216 58.192 58.000 -0.040 0.000 1.340 231 F CB 0.103 39.090 39.000 -0.021 0.000 1.031 231 F HN 0.523 nan 8.300 nan 0.000 0.500 232 N N 1.123 119.907 118.700 0.141 0.000 2.424 232 N HA 0.166 4.874 4.740 -0.052 0.000 0.257 232 N C 0.200 175.719 175.510 0.015 0.000 1.250 232 N CA 0.076 53.159 53.050 0.055 0.000 0.946 232 N CB 0.765 39.283 38.487 0.050 0.000 1.175 232 N HN 0.015 nan 8.380 nan 0.000 0.477 233 G N -0.579 108.218 108.800 -0.005 0.000 2.537 233 G HA2 0.089 4.017 3.960 -0.052 0.000 0.273 233 G HA3 0.089 4.017 3.960 -0.052 0.000 0.273 233 G C -0.317 174.579 174.900 -0.007 0.000 1.189 233 G CA -0.549 44.543 45.100 -0.013 0.000 0.881 233 G HN 0.739 nan 8.290 nan 0.000 0.535 234 E N -0.387 119.807 120.200 -0.011 0.000 2.608 234 E HA 0.232 4.550 4.350 -0.052 0.000 0.259 234 E C 1.359 177.955 176.600 -0.006 0.000 0.951 234 E CA 1.093 57.488 56.400 -0.009 0.000 0.945 234 E CB -0.055 29.638 29.700 -0.013 0.000 0.916 234 E HN 1.070 nan 8.360 nan 0.000 0.477 235 G N 3.525 112.323 108.800 -0.003 0.000 2.160 235 G HA2 -0.295 3.633 3.960 -0.052 0.000 0.251 235 G HA3 -0.295 3.633 3.960 -0.052 0.000 0.251 235 G C -0.222 174.678 174.900 0.000 0.000 1.008 235 G CA 0.590 45.689 45.100 -0.002 0.000 0.724 235 G HN 0.591 nan 8.290 nan 0.000 0.514 236 E N 0.031 120.232 120.200 0.003 0.000 2.249 236 E HA 0.505 4.824 4.350 -0.052 0.000 0.263 236 E C -2.378 174.230 176.600 0.013 0.000 0.950 236 E CA -2.328 54.076 56.400 0.006 0.000 0.827 236 E CB 1.094 30.797 29.700 0.005 0.000 1.220 236 E HN 0.072 nan 8.360 nan 0.000 0.411 237 P HA -0.117 nan 4.420 nan 0.000 0.266 237 P C -0.772 176.548 177.300 0.034 0.000 1.186 237 P CA 0.468 63.582 63.100 0.023 0.000 0.767 237 P CB 0.396 32.109 31.700 0.023 0.000 0.820 238 E N 1.980 122.202 120.200 0.036 0.000 2.129 238 E HA 0.049 4.368 4.350 -0.052 0.000 0.283 238 E C -0.456 176.185 176.600 0.068 0.000 1.080 238 E CA -0.124 56.303 56.400 0.045 0.000 0.867 238 E CB 0.273 29.994 29.700 0.034 0.000 1.056 238 E HN 0.329 nan 8.360 nan 0.000 0.404 239 E N 5.469 125.726 120.200 0.096 0.000 2.141 239 E HA 0.198 4.516 4.350 -0.052 0.000 0.259 239 E C -0.675 176.008 176.600 0.139 0.000 0.883 239 E CA -0.580 55.914 56.400 0.156 0.000 0.744 239 E CB 0.786 30.617 29.700 0.219 0.000 1.150 239 E HN 0.543 nan 8.360 nan 0.000 0.420 240 L N 4.406 125.685 121.223 0.094 0.000 2.455 240 L HA 0.127 4.436 4.340 -0.052 0.000 0.272 240 L C 0.870 177.628 176.870 -0.187 0.000 1.174 240 L CA 0.305 55.148 54.840 0.006 0.000 0.869 240 L CB 0.437 42.528 42.059 0.054 0.000 1.130 240 L HN 0.576 nan 8.230 nan 0.000 0.474 241 M N 6.226 125.567 119.600 -0.432 0.000 2.618 241 M HA 0.276 4.725 4.480 -0.052 0.000 0.322 241 M C -0.717 175.351 176.300 -0.387 0.000 1.471 241 M CA -0.209 54.456 55.300 -1.059 0.000 1.450 241 M CB -0.177 32.029 32.600 -0.657 0.000 1.444 241 M HN 0.454 nan 8.290 nan 0.000 0.471 242 V N 0.886 120.605 119.914 -0.325 0.000 3.114 242 V HA 0.563 4.651 4.120 -0.052 0.000 0.308 242 V C -0.327 175.756 176.094 -0.019 0.000 1.168 242 V CA -0.942 61.316 62.300 -0.069 0.000 1.015 242 V CB 1.971 33.890 31.823 0.160 0.000 1.050 242 V HN 0.723 nan 8.190 nan 0.000 0.433 243 D N 2.108 122.531 120.400 0.037 0.000 2.708 243 D HA -0.157 4.452 4.640 -0.052 0.000 0.236 243 D C 0.360 176.536 176.300 -0.207 0.000 1.146 243 D CA 1.401 55.488 54.000 0.145 0.000 0.662 243 D CB -0.926 39.956 40.800 0.137 0.000 1.059 243 D HN 1.063 nan 8.370 nan 0.000 0.428 244 N N 0.360 118.850 118.700 -0.350 0.000 2.843 244 N HA 0.019 4.727 4.740 -0.052 0.000 0.284 244 N C -0.013 175.181 175.510 -0.526 0.000 1.274 244 N CA -0.443 52.004 53.050 -1.005 0.000 1.045 244 N CB -0.518 37.509 38.487 -0.767 0.000 1.370 244 N HN 0.426 nan 8.380 nan 0.000 0.525 245 W N -0.579 120.628 121.300 -0.156 0.000 2.689 245 W HA 0.533 5.161 4.660 -0.054 0.000 0.340 245 W C -0.271 176.414 176.519 0.277 0.000 1.060 245 W CA -1.166 56.243 57.345 0.108 0.000 1.218 245 W CB 0.652 30.167 29.460 0.092 0.000 1.410 245 W HN -0.158 nan 8.180 nan 0.000 0.528 246 R N 3.203 123.972 120.500 0.448 0.000 2.308 246 R HA 0.359 4.668 4.340 -0.052 0.000 0.305 246 R C -2.179 174.305 176.300 0.307 0.000 1.053 246 R CA -1.437 54.808 56.100 0.241 0.000 0.957 246 R CB 0.962 31.418 30.300 0.260 0.000 1.022 246 R HN 0.101 nan 8.270 nan 0.000 0.461 247 P HA 0.035 nan 4.420 nan 0.000 0.272 247 P C -1.074 176.286 177.300 0.100 0.000 1.240 247 P CA -0.244 63.023 63.100 0.278 0.000 0.791 247 P CB 0.579 32.373 31.700 0.157 0.000 0.978 248 A N 1.957 124.817 122.820 0.068 0.000 2.540 248 A HA 0.125 4.413 4.320 -0.052 0.000 0.239 248 A C 0.276 177.838 177.584 -0.037 0.000 1.061 248 A CA 0.282 52.303 52.037 -0.027 0.000 0.758 248 A CB -0.476 18.502 19.000 -0.037 0.000 0.991 248 A HN 0.401 nan 8.150 nan 0.000 0.502 249 Q N 1.025 120.786 119.800 -0.065 0.000 2.241 249 Q HA 0.491 4.799 4.340 -0.052 0.000 0.262 249 Q C -2.525 173.439 176.000 -0.060 0.000 1.014 249 Q CA -2.122 53.651 55.803 -0.050 0.000 0.885 249 Q CB 0.338 29.060 28.738 -0.028 0.000 1.311 249 Q HN 0.484 nan 8.270 nan 0.000 0.461 250 P HA -0.000 nan 4.420 nan 0.000 0.268 250 P C 0.546 177.817 177.300 -0.049 0.000 1.204 250 P CA -0.182 62.891 63.100 -0.045 0.000 0.768 250 P CB 0.524 32.206 31.700 -0.031 0.000 0.842 251 L N 3.854 125.038 121.223 -0.064 0.000 2.056 251 L HA -0.086 4.222 4.340 -0.052 0.000 0.207 251 L C 0.524 177.378 176.870 -0.027 0.000 1.078 251 L CA 1.472 56.268 54.840 -0.073 0.000 0.749 251 L CB -0.997 41.010 42.059 -0.087 0.000 0.901 251 L HN 0.417 nan 8.230 nan 0.000 0.433 252 K N 0.927 121.317 120.400 -0.017 0.000 3.419 252 K HA -0.332 3.957 4.320 -0.052 0.000 0.272 252 K C 0.670 177.276 176.600 0.011 0.000 0.973 252 K CA 0.671 56.958 56.287 -0.000 0.000 0.749 252 K CB -2.018 30.488 32.500 0.010 0.000 1.403 252 K HN 0.742 nan 8.250 nan 0.000 0.456 253 N N -0.687 118.017 118.700 0.006 0.000 2.884 253 N HA -0.222 4.487 4.740 -0.052 0.000 0.193 253 N C -0.344 175.182 175.510 0.026 0.000 1.204 253 N CA 1.448 54.507 53.050 0.015 0.000 1.296 253 N CB -0.415 38.084 38.487 0.020 0.000 0.951 253 N HN 0.497 nan 8.380 nan 0.000 0.548 254 R N 1.625 122.148 120.500 0.038 0.000 2.740 254 R HA 0.018 4.327 4.340 -0.052 0.000 0.263 254 R C -0.012 176.316 176.300 0.048 0.000 0.997 254 R CA 0.841 56.980 56.100 0.064 0.000 1.108 254 R CB 0.173 30.531 30.300 0.096 0.000 0.969 254 R HN 0.290 nan 8.270 nan 0.000 0.431 255 Q N 1.921 121.764 119.800 0.073 0.000 2.312 255 Q HA 0.353 4.661 4.340 -0.052 0.000 0.263 255 Q C -0.533 175.532 176.000 0.108 0.000 0.995 255 Q CA -0.646 55.195 55.803 0.063 0.000 0.853 255 Q CB 2.164 30.934 28.738 0.053 0.000 1.300 255 Q HN 0.459 nan 8.270 nan 0.000 0.448 256 I N 3.077 123.697 120.570 0.084 0.000 2.312 256 I HA 0.202 4.341 4.170 -0.052 0.000 0.291 256 I C 0.045 176.251 176.117 0.149 0.000 1.031 256 I CA -0.355 61.033 61.300 0.147 0.000 1.293 256 I CB 0.494 38.529 38.000 0.058 0.000 1.403 256 I HN 0.212 nan 8.210 nan 0.000 0.484 257 K N 5.811 126.322 120.400 0.186 0.000 2.156 257 K HA 0.706 4.995 4.320 -0.052 0.000 0.271 257 K C -0.438 176.233 176.600 0.118 0.000 0.995 257 K CA -0.584 55.767 56.287 0.107 0.000 0.890 257 K CB 2.143 34.676 32.500 0.055 0.000 1.073 257 K HN 0.638 nan 8.250 nan 0.000 0.454 258 A N 1.199 124.005 122.820 -0.025 0.000 2.312 258 A HA 0.237 4.525 4.320 -0.052 0.000 0.326 258 A C 0.942 178.289 177.584 -0.395 0.000 1.172 258 A CA -0.568 51.287 52.037 -0.302 0.000 0.821 258 A CB 0.725 19.347 19.000 -0.630 0.000 1.166 258 A HN 0.780 nan 8.150 nan 0.000 0.493 259 S N 0.873 116.223 115.700 -0.583 0.000 2.562 259 S HA 0.248 4.686 4.470 -0.052 0.000 0.221 259 S C 0.277 174.904 174.600 0.045 0.000 0.975 259 S CA 0.407 58.347 58.200 -0.433 0.000 0.918 259 S CB -0.767 61.800 63.200 -1.055 0.000 0.772 259 S HN 0.959 nan 8.310 nan 0.000 0.531 260 F N 0.000 119.931 119.950 -0.031 0.000 2.286 260 F HA 0.000 4.495 4.527 -0.053 0.000 0.279 260 F CA 0.000 57.920 58.000 -0.133 0.000 1.383 260 F CB 0.000 38.880 39.000 -0.201 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574