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 1hea_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 YPGSRTTPPL 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 0.000 175.303 175.328 -0.043 0.000 0.993 4 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 4 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 5 W N 1.759 123.142 121.300 0.139 0.000 2.274 5 W HA 0.436 5.110 4.660 0.024 0.000 0.345 5 W C -0.390 176.085 176.519 -0.072 0.000 1.265 5 W CA 0.555 57.898 57.345 -0.004 0.000 1.293 5 W CB -0.358 28.930 29.460 -0.286 0.000 1.175 5 W HN 0.708 nan 8.180 nan 0.000 0.577 6 G N 1.803 110.683 108.800 0.133 0.000 2.664 6 G HA2 0.419 4.372 3.960 -0.012 0.000 0.303 6 G HA3 0.419 4.372 3.960 -0.012 0.000 0.303 6 G C -1.845 172.992 174.900 -0.105 0.000 1.243 6 G CA -0.789 44.188 45.100 -0.205 0.000 0.826 6 G HN 0.466 nan 8.290 nan 0.000 0.498 7 Y N 0.666 120.912 120.300 -0.090 0.000 2.682 7 Y HA 0.467 5.002 4.550 -0.025 0.000 0.251 7 Y C 1.469 177.291 175.900 -0.129 0.000 1.172 7 Y CA -0.142 57.922 58.100 -0.060 0.000 1.186 7 Y CB 1.024 39.446 38.460 -0.064 0.000 1.216 7 Y HN 0.660 nan 8.280 nan 0.000 0.540 8 G N -0.003 108.778 108.800 -0.032 0.000 2.543 8 G HA2 0.158 4.110 3.960 -0.012 0.000 0.290 8 G HA3 0.158 4.110 3.960 -0.012 0.000 0.290 8 G C 0.734 175.585 174.900 -0.081 0.000 1.310 8 G CA -0.394 44.681 45.100 -0.042 0.000 1.025 8 G HN 0.092 nan 8.290 nan 0.000 0.502 9 K N -1.144 119.184 120.400 -0.121 0.000 2.147 9 K HA -0.075 4.238 4.320 -0.012 0.000 0.205 9 K C 1.820 178.129 176.600 -0.485 0.000 1.049 9 K CA 1.635 57.763 56.287 -0.266 0.000 0.936 9 K CB -0.242 32.060 32.500 -0.330 0.000 0.722 9 K HN 0.640 nan 8.250 nan 0.000 0.446 10 H N -1.544 117.434 119.070 -0.152 0.000 2.622 10 H HA 0.179 4.726 4.556 -0.015 0.000 0.269 10 H C 0.172 175.156 175.328 -0.572 0.000 0.977 10 H CA 0.634 56.472 56.048 -0.350 0.000 1.179 10 H CB 0.389 30.038 29.762 -0.190 0.000 1.458 10 H HN 0.338 nan 8.280 nan 0.000 0.531 11 N N -0.612 117.939 118.700 -0.248 0.000 2.142 11 N HA 0.087 4.819 4.740 -0.012 0.000 0.233 11 N C 0.686 176.268 175.510 0.121 0.000 1.335 11 N CA 0.211 53.208 53.050 -0.088 0.000 0.837 11 N CB -0.135 38.351 38.487 -0.001 0.000 1.238 11 N HN 0.136 nan 8.380 nan 0.000 0.501 12 G N 1.500 110.311 108.800 0.019 0.000 2.683 12 G HA2 0.250 4.203 3.960 -0.012 0.000 0.260 12 G HA3 0.250 4.203 3.960 -0.012 0.000 0.260 12 G C -1.425 173.211 174.900 -0.440 0.000 1.238 12 G CA -0.902 44.146 45.100 -0.087 0.000 0.934 12 G HN -0.060 nan 8.290 nan 0.000 0.534 13 P HA -0.183 nan 4.420 nan 0.000 0.218 13 P C 1.806 178.663 177.300 -0.737 0.000 1.152 13 P CA 1.713 63.874 63.100 -1.566 0.000 0.857 13 P CB 0.134 31.188 31.700 -1.077 0.000 0.787 14 E N -1.484 118.497 120.200 -0.365 0.000 2.401 14 E HA -0.215 4.128 4.350 -0.012 0.000 0.199 14 E C 1.219 177.731 176.600 -0.147 0.000 1.023 14 E CA 1.352 57.628 56.400 -0.207 0.000 0.859 14 E CB -1.052 28.525 29.700 -0.205 0.000 0.780 14 E HN 0.499 nan 8.360 nan 0.000 0.523 15 H N -1.633 117.400 119.070 -0.061 0.000 2.750 15 H HA 0.060 4.610 4.556 -0.010 0.000 0.263 15 H C 1.097 176.485 175.328 0.100 0.000 0.964 15 H CA 0.013 56.068 56.048 0.011 0.000 1.205 15 H CB 0.042 29.831 29.762 0.046 0.000 1.454 15 H HN 0.171 nan 8.280 nan 0.000 0.503 16 W N 2.056 123.427 121.300 0.117 0.000 2.331 16 W HA -0.190 4.464 4.660 -0.011 0.000 0.291 16 W C 2.415 179.014 176.519 0.135 0.000 1.214 16 W CA 1.578 59.006 57.345 0.138 0.000 1.228 16 W CB -1.325 28.168 29.460 0.055 0.000 1.135 16 W HN 0.580 nan 8.180 nan 0.000 0.537 17 H N -0.779 118.474 119.070 0.306 0.000 2.456 17 H HA -0.026 4.523 4.556 -0.011 0.000 0.296 17 H C 1.783 177.179 175.328 0.113 0.000 1.079 17 H CA 1.846 58.002 56.048 0.180 0.000 1.322 17 H CB -0.746 29.073 29.762 0.093 0.000 1.388 17 H HN 0.047 nan 8.280 nan 0.000 0.538 18 K N 0.009 120.134 120.400 -0.458 0.000 2.148 18 K HA -0.082 4.230 4.320 -0.012 0.000 0.204 18 K C 1.091 177.582 176.600 -0.183 0.000 1.050 18 K CA 1.407 57.514 56.287 -0.299 0.000 0.942 18 K CB 0.227 32.556 32.500 -0.285 0.000 0.724 18 K HN 0.484 nan 8.250 nan 0.000 0.446 19 D N -0.863 119.406 120.400 -0.219 0.000 2.388 19 D HA 0.043 4.676 4.640 -0.012 0.000 0.208 19 D C -0.392 175.387 176.300 -0.868 0.000 1.035 19 D CA 0.595 54.253 54.000 -0.571 0.000 0.875 19 D CB 0.564 40.940 40.800 -0.707 0.000 0.984 19 D HN 0.038 nan 8.370 nan 0.000 0.508 20 F N 0.552 120.502 119.950 0.000 0.000 2.691 20 F HA 0.297 4.816 4.527 -0.014 0.000 0.371 20 F C -1.929 173.904 175.800 0.056 0.000 1.159 20 F CA -2.008 55.990 58.000 -0.003 0.000 1.174 20 F CB 1.801 40.755 39.000 -0.077 0.000 1.419 20 F HN -0.262 nan 8.300 nan 0.000 0.514 21 P HA -0.163 nan 4.420 nan 0.000 0.221 21 P C 1.896 179.278 177.300 0.136 0.000 1.145 21 P CA 1.169 64.353 63.100 0.140 0.000 0.795 21 P CB 0.482 32.231 31.700 0.082 0.000 0.775 22 I N -0.888 119.764 120.570 0.137 0.000 2.916 22 I HA -0.181 3.981 4.170 -0.012 0.000 0.267 22 I C 1.882 178.071 176.117 0.118 0.000 1.263 22 I CA 0.518 61.883 61.300 0.108 0.000 1.471 22 I CB -0.217 37.836 38.000 0.089 0.000 1.089 22 I HN -0.113 nan 8.210 nan 0.000 0.468 23 A N 1.163 124.083 122.820 0.167 0.000 2.032 23 A HA -0.209 4.103 4.320 -0.012 0.000 0.221 23 A C 1.768 179.420 177.584 0.114 0.000 1.165 23 A CA 1.672 53.816 52.037 0.178 0.000 0.645 23 A CB -0.376 18.795 19.000 0.285 0.000 0.807 23 A HN 0.605 nan 8.150 nan 0.000 0.453 24 K N -0.260 120.193 120.400 0.088 0.000 2.699 24 K HA 0.355 4.668 4.320 -0.012 0.000 0.210 24 K C 0.682 177.305 176.600 0.037 0.000 1.076 24 K CA 0.114 56.423 56.287 0.037 0.000 1.109 24 K CB 0.319 32.815 32.500 -0.008 0.000 0.862 24 K HN 0.216 nan 8.250 nan 0.000 0.470 25 G N 1.291 110.124 108.800 0.055 0.000 2.553 25 G HA2 0.003 3.956 3.960 -0.012 0.000 0.278 25 G HA3 0.003 3.956 3.960 -0.012 0.000 0.278 25 G C 0.468 175.397 174.900 0.048 0.000 1.349 25 G CA -0.364 44.767 45.100 0.051 0.000 1.037 25 G HN 0.105 nan 8.290 nan 0.000 0.508 26 E N -0.566 119.665 120.200 0.051 0.000 2.435 26 E HA -0.015 4.328 4.350 -0.012 0.000 0.195 26 E C 1.421 178.067 176.600 0.076 0.000 1.029 26 E CA 0.368 56.800 56.400 0.053 0.000 0.865 26 E CB 0.220 29.948 29.700 0.048 0.000 0.833 26 E HN 0.658 nan 8.360 nan 0.000 0.510 27 R N 0.337 120.894 120.500 0.095 0.000 2.647 27 R HA 0.251 4.584 4.340 -0.012 0.000 0.295 27 R C -0.156 176.245 176.300 0.169 0.000 1.267 27 R CA -0.396 55.789 56.100 0.143 0.000 1.386 27 R CB 0.293 30.681 30.300 0.146 0.000 1.309 27 R HN -0.218 nan 8.270 nan 0.000 0.692 28 Q N 0.894 120.776 119.800 0.137 0.000 2.306 28 Q HA 0.375 4.708 4.340 -0.012 0.000 0.241 28 Q C -0.506 175.584 176.000 0.151 0.000 0.948 28 Q CA -0.035 55.847 55.803 0.132 0.000 0.886 28 Q CB 2.048 30.840 28.738 0.090 0.000 1.227 28 Q HN 0.324 nan 8.270 nan 0.000 0.457 29 S N 2.027 117.808 115.700 0.135 0.000 2.548 29 S HA 0.640 5.102 4.470 -0.012 0.000 0.286 29 S C -2.440 172.121 174.600 -0.065 0.000 1.098 29 S CA -1.075 57.149 58.200 0.040 0.000 0.930 29 S CB 2.274 65.526 63.200 0.087 0.000 1.070 29 S HN 0.426 nan 8.310 nan 0.000 0.480 30 P HA 0.621 nan 4.420 nan 0.000 0.284 30 P C -1.048 176.044 177.300 -0.346 0.000 1.287 30 P CA -0.588 62.121 63.100 -0.652 0.000 0.824 30 P CB 0.996 32.157 31.700 -0.898 0.000 1.180 31 V N -3.510 116.199 119.914 -0.342 0.000 3.160 31 V HA 0.590 4.702 4.120 -0.012 0.000 0.310 31 V C -1.001 175.019 176.094 -0.123 0.000 1.181 31 V CA -1.106 61.065 62.300 -0.215 0.000 1.047 31 V CB 1.620 33.228 31.823 -0.358 0.000 1.068 31 V HN 0.457 nan 8.190 nan 0.000 0.441 32 D N 0.965 121.286 120.400 -0.133 0.000 2.264 32 D HA 0.458 5.091 4.640 -0.012 0.000 0.250 32 D C -0.371 175.820 176.300 -0.181 0.000 1.113 32 D CA -0.227 53.704 54.000 -0.114 0.000 0.871 32 D CB 1.010 41.751 40.800 -0.099 0.000 1.167 32 D HN 0.668 nan 8.370 nan 0.000 0.447 33 I N 3.564 123.999 120.570 -0.224 0.000 2.291 33 I HA 0.118 4.281 4.170 -0.012 0.000 0.292 33 I C 0.038 175.954 176.117 -0.335 0.000 1.064 33 I CA -0.516 60.552 61.300 -0.387 0.000 1.269 33 I CB 0.877 38.469 38.000 -0.680 0.000 1.418 33 I HN 0.396 nan 8.210 nan 0.000 0.485 34 D N 5.431 125.683 120.400 -0.246 0.000 2.339 34 D HA 0.029 4.662 4.640 -0.012 0.000 0.241 34 D C 1.381 177.583 176.300 -0.163 0.000 1.183 34 D CA -0.252 53.662 54.000 -0.145 0.000 0.859 34 D CB 1.363 42.121 40.800 -0.070 0.000 1.067 34 D HN 0.658 nan 8.370 nan 0.000 0.484 35 T N 1.268 115.712 114.554 -0.184 0.000 2.962 35 T HA -0.155 4.187 4.350 -0.012 0.000 0.270 35 T C 1.347 175.905 174.700 -0.235 0.000 1.088 35 T CA 1.010 63.003 62.100 -0.179 0.000 1.127 35 T CB -0.225 68.555 68.868 -0.147 0.000 0.883 35 T HN 0.493 nan 8.240 nan 0.000 0.493 36 H N -0.124 118.958 119.070 0.021 0.000 2.562 36 H HA 0.224 4.773 4.556 -0.012 0.000 0.267 36 H C 1.775 177.109 175.328 0.010 0.000 0.959 36 H CA 1.006 57.067 56.048 0.022 0.000 1.204 36 H CB 0.212 29.982 29.762 0.012 0.000 1.430 36 H HN 0.386 nan 8.280 nan 0.000 0.545 37 T N 0.406 115.007 114.554 0.078 0.000 3.044 37 T HA 0.266 4.609 4.350 -0.012 0.000 0.250 37 T C 0.978 175.688 174.700 0.017 0.000 1.081 37 T CA 0.063 62.186 62.100 0.038 0.000 1.040 37 T CB 0.008 68.887 68.868 0.018 0.000 0.962 37 T HN 0.310 nan 8.240 nan 0.000 0.506 38 A N 1.885 124.709 122.820 0.007 0.000 2.462 38 A HA 0.404 4.717 4.320 -0.012 0.000 0.243 38 A C 0.396 178.002 177.584 0.037 0.000 1.076 38 A CA -0.016 52.036 52.037 0.026 0.000 0.773 38 A CB 0.236 19.275 19.000 0.066 0.000 1.010 38 A HN 0.005 nan 8.150 nan 0.000 0.493 39 K N 2.123 122.545 120.400 0.035 0.000 2.264 39 K HA 0.169 4.482 4.320 -0.012 0.000 0.277 39 K C -1.104 175.495 176.600 -0.003 0.000 1.067 39 K CA -0.353 55.947 56.287 0.022 0.000 0.900 39 K CB 0.300 32.806 32.500 0.009 0.000 1.124 39 K HN 0.626 nan 8.250 nan 0.000 0.469 40 Y N 3.360 123.604 120.300 -0.093 0.000 2.569 40 Y HA 0.055 4.597 4.550 -0.013 0.000 0.332 40 Y C -0.318 175.532 175.900 -0.084 0.000 1.120 40 Y CA -0.290 57.725 58.100 -0.141 0.000 1.416 40 Y CB 0.370 38.751 38.460 -0.132 0.000 1.210 40 Y HN 0.462 nan 8.280 nan 0.000 0.528 41 D N 9.036 128.949 120.400 -0.812 0.000 2.453 41 D HA 0.322 4.954 4.640 -0.012 0.000 0.238 41 D C -2.239 173.549 176.300 -0.853 0.000 1.088 41 D CA -2.701 50.922 54.000 -0.630 0.000 0.854 41 D CB 1.886 42.517 40.800 -0.281 0.000 1.076 41 D HN 0.316 nan 8.370 nan 0.000 0.533 42 P HA -0.073 nan 4.420 nan 0.000 0.225 42 P C 0.981 178.164 177.300 -0.194 0.000 1.148 42 P CA 0.652 63.496 63.100 -0.427 0.000 0.779 42 P CB 0.116 31.744 31.700 -0.121 0.000 0.780 43 S N -1.835 113.757 115.700 -0.180 0.000 2.593 43 S HA 0.076 4.538 4.470 -0.012 0.000 0.217 43 S C 0.626 175.187 174.600 -0.065 0.000 0.966 43 S CA -0.241 57.906 58.200 -0.088 0.000 0.914 43 S CB -0.900 62.261 63.200 -0.065 0.000 0.776 43 S HN -0.121 nan 8.310 nan 0.000 0.523 44 L N 3.036 124.201 121.223 -0.098 0.000 2.361 44 L HA 0.381 4.713 4.340 -0.012 0.000 0.278 44 L C 0.469 177.353 176.870 0.024 0.000 1.113 44 L CA 0.365 55.193 54.840 -0.020 0.000 0.849 44 L CB 0.477 42.497 42.059 -0.065 0.000 1.155 44 L HN 0.166 nan 8.230 nan 0.000 0.452 45 K N 4.783 125.219 120.400 0.060 0.000 2.168 45 K HA 0.337 4.650 4.320 -0.012 0.000 0.258 45 K C -2.200 174.471 176.600 0.119 0.000 1.010 45 K CA -1.560 54.761 56.287 0.058 0.000 0.929 45 K CB 0.405 32.921 32.500 0.026 0.000 0.998 45 K HN 0.322 nan 8.250 nan 0.000 0.479 46 P HA 0.091 nan 4.420 nan 0.000 0.275 46 P C -0.541 176.786 177.300 0.045 0.000 1.227 46 P CA -0.188 62.977 63.100 0.108 0.000 0.781 46 P CB 0.481 32.212 31.700 0.052 0.000 0.906 47 L N 1.522 122.753 121.223 0.014 0.000 2.426 47 L HA 0.182 4.515 4.340 -0.012 0.000 0.271 47 L C 0.900 177.691 176.870 -0.131 0.000 1.169 47 L CA 0.310 55.067 54.840 -0.138 0.000 0.836 47 L CB 0.500 42.421 42.059 -0.230 0.000 1.112 47 L HN 0.387 nan 8.230 nan 0.000 0.465 48 S N 2.511 118.113 115.700 -0.164 0.000 2.498 48 S HA 0.458 4.921 4.470 -0.012 0.000 0.324 48 S C -0.608 173.854 174.600 -0.230 0.000 1.071 48 S CA -0.599 57.508 58.200 -0.154 0.000 1.113 48 S CB 0.802 63.931 63.200 -0.117 0.000 0.976 48 S HN 0.286 nan 8.310 nan 0.000 0.462 49 V N 5.433 125.183 119.914 -0.273 0.000 2.313 49 V HA 0.379 4.491 4.120 -0.012 0.000 0.278 49 V C -0.202 175.655 176.094 -0.397 0.000 1.017 49 V CA -0.577 61.447 62.300 -0.460 0.000 0.823 49 V CB 1.310 32.779 31.823 -0.590 0.000 1.010 49 V HN 0.875 nan 8.190 nan 0.000 0.443 50 S N 5.428 120.948 115.700 -0.299 0.000 2.567 50 S HA 0.420 4.882 4.470 -0.012 0.000 0.262 50 S C -0.166 174.464 174.600 0.049 0.000 1.237 50 S CA -0.386 57.748 58.200 -0.109 0.000 1.093 50 S CB -0.020 63.150 63.200 -0.050 0.000 1.095 50 S HN 0.650 nan 8.310 nan 0.000 0.489 51 Y N 1.585 121.867 120.300 -0.031 0.000 2.584 51 Y HA 0.125 4.669 4.550 -0.010 0.000 0.254 51 Y C 1.678 177.569 175.900 -0.015 0.000 1.177 51 Y CA -1.658 56.424 58.100 -0.030 0.000 1.216 51 Y CB -0.304 38.131 38.460 -0.041 0.000 1.172 51 Y HN 0.552 nan 8.280 nan 0.000 0.529 52 D N -0.301 120.175 120.400 0.126 0.000 2.221 52 D HA -0.236 4.396 4.640 -0.012 0.000 0.204 52 D C 1.221 177.561 176.300 0.067 0.000 0.982 52 D CA 1.075 55.118 54.000 0.071 0.000 0.857 52 D CB 0.118 40.939 40.800 0.036 0.000 0.934 52 D HN 0.274 nan 8.370 nan 0.000 0.475 53 Q N 0.223 120.071 119.800 0.079 0.000 2.198 53 Q HA 0.374 4.706 4.340 -0.012 0.000 0.209 53 Q C -0.299 175.753 176.000 0.087 0.000 0.848 53 Q CA -0.232 55.612 55.803 0.069 0.000 0.974 53 Q CB 0.613 29.385 28.738 0.056 0.000 1.115 53 Q HN 0.332 nan 8.270 nan 0.000 0.494 54 A N 0.100 122.981 122.820 0.101 0.000 2.540 54 A HA 0.271 4.584 4.320 -0.012 0.000 0.239 54 A C -0.150 177.567 177.584 0.221 0.000 1.061 54 A CA 0.496 52.622 52.037 0.149 0.000 0.758 54 A CB 0.231 19.284 19.000 0.087 0.000 0.991 54 A HN 0.221 nan 8.150 nan 0.000 0.502 55 T N 2.630 117.363 114.554 0.298 0.000 2.934 55 T HA 0.440 4.783 4.350 -0.012 0.000 0.328 55 T C 0.225 175.013 174.700 0.147 0.000 1.068 55 T CA -0.033 62.177 62.100 0.183 0.000 1.018 55 T CB 0.499 69.439 68.868 0.121 0.000 1.009 55 T HN 0.953 nan 8.240 nan 0.000 0.471 56 S N 3.253 118.906 115.700 -0.078 0.000 2.601 56 S HA 0.566 5.028 4.470 -0.012 0.000 0.271 56 S C 0.781 175.238 174.600 -0.239 0.000 1.305 56 S CA -0.776 57.107 58.200 -0.529 0.000 1.022 56 S CB 0.957 63.815 63.200 -0.571 0.000 0.940 56 S HN 0.574 nan 8.310 nan 0.000 0.525 57 L N 0.627 121.714 121.223 -0.228 0.000 2.641 57 L HA 0.418 4.751 4.340 -0.012 0.000 0.207 57 L C 0.897 177.741 176.870 -0.042 0.000 1.049 57 L CA -0.121 54.659 54.840 -0.099 0.000 0.866 57 L CB 0.120 42.135 42.059 -0.074 0.000 1.264 57 L HN 0.909 nan 8.230 nan 0.000 0.483 58 R N -0.474 119.997 120.500 -0.050 0.000 2.747 58 R HA 0.627 4.960 4.340 -0.012 0.000 0.272 58 R C -1.596 174.647 176.300 -0.096 0.000 1.032 58 R CA -0.728 55.365 56.100 -0.012 0.000 0.896 58 R CB 1.809 32.080 30.300 -0.049 0.000 1.253 58 R HN -0.052 nan 8.270 nan 0.000 0.461 59 I N 1.598 122.071 120.570 -0.161 0.000 2.582 59 I HA 0.621 4.783 4.170 -0.012 0.000 0.292 59 I C -1.747 174.254 176.117 -0.193 0.000 1.066 59 I CA -1.332 59.784 61.300 -0.306 0.000 1.053 59 I CB 2.075 39.690 38.000 -0.642 0.000 1.241 59 I HN 0.768 nan 8.210 nan 0.000 0.421 60 L N 5.345 126.481 121.223 -0.145 0.000 2.445 60 L HA 0.649 4.981 4.340 -0.012 0.000 0.262 60 L C -1.702 175.132 176.870 -0.059 0.000 0.974 60 L CA -0.674 54.105 54.840 -0.101 0.000 0.822 60 L CB 1.957 43.961 42.059 -0.092 0.000 1.339 60 L HN 0.590 nan 8.230 nan 0.000 0.409 61 N N 2.199 120.863 118.700 -0.060 0.000 2.420 61 N HA 0.201 4.933 4.740 -0.012 0.000 0.249 61 N C -0.152 175.318 175.510 -0.067 0.000 1.033 61 N CA -0.358 52.674 53.050 -0.031 0.000 0.944 61 N CB 0.877 39.348 38.487 -0.027 0.000 1.113 61 N HN 0.886 nan 8.380 nan 0.000 0.502 62 N N 3.107 121.731 118.700 -0.126 0.000 2.280 62 N HA 0.156 4.889 4.740 -0.012 0.000 0.192 62 N C 1.049 176.464 175.510 -0.159 0.000 1.109 62 N CA 0.439 53.387 53.050 -0.170 0.000 0.855 62 N CB 0.112 38.448 38.487 -0.253 0.000 0.974 62 N HN 0.639 nan 8.380 nan 0.000 0.482 63 G N 0.410 109.156 108.800 -0.090 0.000 2.213 63 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.236 63 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.236 63 G C 0.630 175.655 174.900 0.208 0.000 0.991 63 G CA 0.470 45.598 45.100 0.046 0.000 0.629 63 G HN 0.706 nan 8.290 nan 0.000 0.517 64 H N -1.035 118.131 119.070 0.160 0.000 3.440 64 H HA 0.727 5.285 4.556 0.004 0.000 0.259 64 H C 0.776 176.232 175.328 0.213 0.000 1.120 64 H CA 0.960 57.188 56.048 0.300 0.000 1.191 64 H CB 0.281 30.219 29.762 0.293 0.000 1.537 64 H HN 1.470 nan 8.280 nan 0.000 0.547 65 A N 1.103 123.881 122.820 -0.070 0.000 2.457 65 A HA 0.480 4.792 4.320 -0.012 0.000 0.305 65 A C -2.014 175.580 177.584 0.016 0.000 1.110 65 A CA -0.669 51.355 52.037 -0.021 0.000 0.616 65 A CB 0.362 19.297 19.000 -0.107 0.000 1.371 65 A HN 0.222 nan 8.150 nan 0.000 0.525 66 F N 0.228 120.202 119.950 0.040 0.000 2.507 66 F HA 0.759 5.266 4.527 -0.033 0.000 0.325 66 F C -0.558 175.202 175.800 -0.068 0.000 1.116 66 F CA -0.858 57.094 58.000 -0.079 0.000 0.930 66 F CB 1.228 40.139 39.000 -0.147 0.000 1.146 66 F HN 0.487 nan 8.300 nan 0.000 0.447 67 N N 2.427 121.106 118.700 -0.036 0.000 2.372 67 N HA 0.574 5.307 4.740 -0.012 0.000 0.291 67 N C -1.596 173.785 175.510 -0.216 0.000 1.024 67 N CA -1.041 51.938 53.050 -0.119 0.000 0.873 67 N CB 2.729 41.159 38.487 -0.095 0.000 1.206 67 N HN 0.426 nan 8.380 nan 0.000 0.486 68 V N 2.214 121.867 119.914 -0.435 0.000 2.370 68 V HA 0.200 4.312 4.120 -0.012 0.000 0.279 68 V C -0.033 175.820 176.094 -0.400 0.000 1.029 68 V CA -0.440 61.513 62.300 -0.578 0.000 0.870 68 V CB 0.943 32.170 31.823 -0.994 0.000 0.984 68 V HN 0.665 nan 8.190 nan 0.000 0.451 69 E N 3.984 123.999 120.200 -0.309 0.000 2.214 69 E HA 0.662 5.005 4.350 -0.012 0.000 0.274 69 E C -1.402 175.005 176.600 -0.322 0.000 0.977 69 E CA -0.376 55.932 56.400 -0.154 0.000 0.827 69 E CB 1.859 31.497 29.700 -0.103 0.000 1.130 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 F N 0.425 120.365 119.950 -0.016 0.000 2.593 70 F HA 0.181 4.701 4.527 -0.011 0.000 0.320 70 F C 0.047 175.867 175.800 0.034 0.000 1.060 70 F CA -1.170 56.840 58.000 0.016 0.000 0.940 70 F CB 1.344 40.348 39.000 0.006 0.000 1.268 70 F HN 0.297 nan 8.300 nan 0.000 0.475 71 D N 1.569 122.101 120.400 0.220 0.000 2.339 71 D HA 0.086 4.719 4.640 -0.012 0.000 0.256 71 D C -0.202 176.213 176.300 0.191 0.000 1.214 71 D CA -0.131 53.962 54.000 0.156 0.000 0.877 71 D CB 0.490 41.357 40.800 0.113 0.000 1.111 71 D HN 0.537 nan 8.370 nan 0.000 0.478 72 D N 1.227 121.758 120.400 0.217 0.000 2.755 72 D HA -0.014 4.619 4.640 -0.012 0.000 0.257 72 D C 0.495 176.968 176.300 0.289 0.000 1.291 72 D CA -0.336 53.824 54.000 0.268 0.000 0.836 72 D CB -0.350 40.722 40.800 0.454 0.000 1.059 72 D HN 0.179 nan 8.370 nan 0.000 0.486 73 S N -1.169 114.647 115.700 0.193 0.000 2.575 73 S HA 0.107 4.570 4.470 -0.012 0.000 0.215 73 S C 0.637 175.314 174.600 0.127 0.000 0.966 73 S CA -0.197 58.105 58.200 0.169 0.000 0.911 73 S CB 0.068 63.340 63.200 0.119 0.000 0.780 73 S HN 0.287 nan 8.310 nan 0.000 0.514 74 Q N 0.156 120.016 119.800 0.101 0.000 2.462 74 Q HA 0.321 4.654 4.340 -0.012 0.000 0.285 74 Q C -1.907 174.109 176.000 0.028 0.000 1.035 74 Q CA -0.877 54.961 55.803 0.058 0.000 0.799 74 Q CB 1.033 29.801 28.738 0.050 0.000 1.452 74 Q HN -0.004 nan 8.270 nan 0.000 0.404 75 D N 1.671 122.070 120.400 -0.001 0.000 2.662 75 D HA 0.053 4.685 4.640 -0.012 0.000 0.228 75 D C 0.392 176.696 176.300 0.006 0.000 1.093 75 D CA 0.517 54.501 54.000 -0.026 0.000 1.075 75 D CB 0.301 41.076 40.800 -0.041 0.000 1.122 75 D HN 0.298 nan 8.370 nan 0.000 0.475 76 K N 0.224 120.639 120.400 0.025 0.000 2.044 76 K HA 0.145 4.458 4.320 -0.012 0.000 0.204 76 K C 0.746 177.383 176.600 0.062 0.000 1.045 76 K CA 0.506 56.822 56.287 0.048 0.000 0.951 76 K CB 0.466 33.007 32.500 0.068 0.000 0.738 76 K HN 0.120 nan 8.250 nan 0.000 0.443 77 A N 1.912 124.764 122.820 0.053 0.000 2.323 77 A HA 0.475 4.788 4.320 -0.012 0.000 0.305 77 A C -0.534 177.156 177.584 0.177 0.000 1.275 77 A CA -0.668 51.439 52.037 0.118 0.000 0.804 77 A CB 0.653 19.577 19.000 -0.127 0.000 1.152 77 A HN 0.056 nan 8.150 nan 0.000 0.487 78 V N 0.806 120.842 119.914 0.204 0.000 3.040 78 V HA 0.809 4.922 4.120 -0.012 0.000 0.312 78 V C -0.791 175.324 176.094 0.035 0.000 1.115 78 V CA -1.010 61.369 62.300 0.132 0.000 0.998 78 V CB 1.867 33.697 31.823 0.012 0.000 1.042 78 V HN 0.788 nan 8.190 nan 0.000 0.433 79 L N 3.222 124.410 121.223 -0.059 0.000 2.346 79 L HA 0.790 5.123 4.340 -0.012 0.000 0.276 79 L C -0.432 176.341 176.870 -0.160 0.000 1.006 79 L CA -0.449 54.229 54.840 -0.270 0.000 0.817 79 L CB 1.645 43.303 42.059 -0.669 0.000 1.272 79 L HN 1.116 nan 8.230 nan 0.000 0.421 80 K N 2.805 123.100 120.400 -0.176 0.000 2.571 80 K HA 0.817 5.129 4.320 -0.012 0.000 0.289 80 K C -0.272 176.246 176.600 -0.138 0.000 1.028 80 K CA -0.271 55.951 56.287 -0.108 0.000 0.895 80 K CB 1.684 34.148 32.500 -0.059 0.000 1.534 80 K HN 0.728 nan 8.250 nan 0.000 0.421 81 G N -0.273 108.470 108.800 -0.095 0.000 2.584 81 G HA2 0.177 4.130 3.960 -0.012 0.000 0.229 81 G HA3 0.177 4.130 3.960 -0.012 0.000 0.229 81 G C 0.575 175.409 174.900 -0.111 0.000 1.320 81 G CA 0.403 45.453 45.100 -0.084 0.000 0.891 81 G HN 1.792 nan 8.290 nan 0.000 0.573 82 G N -0.414 108.342 108.800 -0.073 0.000 2.614 82 G HA2 -0.046 3.907 3.960 -0.012 0.000 0.303 82 G HA3 -0.046 3.907 3.960 -0.012 0.000 0.303 82 G C -0.300 174.597 174.900 -0.006 0.000 1.270 82 G CA 1.757 46.831 45.100 -0.044 0.000 0.988 82 G HN 1.580 nan 8.290 nan 0.000 0.551 83 P HA 0.241 nan 4.420 nan 0.000 0.249 83 P C 0.606 177.881 177.300 -0.042 0.000 1.229 83 P CA 0.305 63.405 63.100 -0.000 0.000 0.788 83 P CB 0.004 31.720 31.700 0.027 0.000 1.072 84 L N 0.467 121.634 121.223 -0.093 0.000 2.379 84 L HA 0.405 4.737 4.340 -0.012 0.000 0.269 84 L C 0.308 177.195 176.870 0.028 0.000 1.084 84 L CA -0.437 54.368 54.840 -0.058 0.000 0.802 84 L CB 0.707 42.661 42.059 -0.174 0.000 1.175 84 L HN -0.211 nan 8.230 nan 0.000 0.448 85 D N 2.018 122.477 120.400 0.098 0.000 2.492 85 D HA 0.564 5.196 4.640 -0.012 0.000 0.248 85 D C 0.164 176.513 176.300 0.081 0.000 1.101 85 D CA 0.121 54.158 54.000 0.062 0.000 0.840 85 D CB 2.113 42.934 40.800 0.034 0.000 1.209 85 D HN 0.768 nan 8.370 nan 0.000 0.524 86 G N 1.734 110.552 108.800 0.029 0.000 2.655 86 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.680 86 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.680 86 G C -0.612 174.292 174.900 0.006 0.000 1.302 86 G CA -0.962 44.112 45.100 -0.044 0.000 0.872 86 G HN 0.413 nan 8.290 nan 0.000 0.540 87 T N 0.608 115.092 114.554 -0.118 0.000 2.829 87 T HA 0.633 4.975 4.350 -0.012 0.000 0.282 87 T C -1.007 173.552 174.700 -0.235 0.000 0.990 87 T CA 0.044 62.092 62.100 -0.088 0.000 1.028 87 T CB 1.267 70.062 68.868 -0.122 0.000 0.951 87 T HN 0.498 nan 8.240 nan 0.000 0.460 88 Y N 1.569 121.754 120.300 -0.191 0.000 2.350 88 Y HA 0.474 5.016 4.550 -0.014 0.000 0.338 88 Y C 0.672 176.466 175.900 -0.178 0.000 0.961 88 Y CA -1.050 56.928 58.100 -0.202 0.000 1.100 88 Y CB 1.332 39.691 38.460 -0.168 0.000 1.179 88 Y HN 0.367 nan 8.280 nan 0.000 0.454 89 R N 2.786 123.100 120.500 -0.311 0.000 2.312 89 R HA 0.407 4.740 4.340 -0.012 0.000 0.311 89 R C -0.988 175.224 176.300 -0.146 0.000 1.004 89 R CA -1.149 54.775 56.100 -0.295 0.000 0.902 89 R CB 1.320 31.240 30.300 -0.632 0.000 1.073 89 R HN 0.558 nan 8.270 nan 0.000 0.457 90 L N 4.251 125.429 121.223 -0.076 0.000 2.477 90 L HA 0.071 4.403 4.340 -0.012 0.000 0.272 90 L C 0.450 177.257 176.870 -0.104 0.000 1.157 90 L CA 0.867 55.481 54.840 -0.376 0.000 0.889 90 L CB 0.375 42.063 42.059 -0.618 0.000 1.158 90 L HN 0.828 nan 8.230 nan 0.000 0.473 91 I N 2.601 123.188 120.570 0.029 0.000 3.565 91 I HA 0.193 4.356 4.170 -0.012 0.000 0.287 91 I C -0.153 176.067 176.117 0.172 0.000 1.193 91 I CA 0.111 61.529 61.300 0.197 0.000 1.402 91 I CB 0.289 38.462 38.000 0.288 0.000 1.284 91 I HN 0.909 nan 8.210 nan 0.000 0.454 92 Q N 0.253 120.128 119.800 0.125 0.000 2.633 92 Q HA 0.392 4.725 4.340 -0.012 0.000 0.289 92 Q C -1.297 174.815 176.000 0.185 0.000 0.940 92 Q CA -0.793 55.113 55.803 0.172 0.000 0.785 92 Q CB 1.475 30.261 28.738 0.080 0.000 1.467 92 Q HN 0.137 nan 8.270 nan 0.000 0.401 93 F N -0.800 119.239 119.950 0.149 0.000 2.588 93 F HA 0.899 5.422 4.527 -0.006 0.000 0.310 93 F C -1.154 174.608 175.800 -0.063 0.000 1.082 93 F CA -0.574 57.402 58.000 -0.040 0.000 0.929 93 F CB 1.884 40.839 39.000 -0.075 0.000 1.254 93 F HN 0.863 nan 8.300 nan 0.000 0.455 94 H N 0.170 119.282 119.070 0.070 0.000 2.960 94 H HA 0.649 5.201 4.556 -0.006 0.000 0.323 94 H C -2.193 172.939 175.328 -0.327 0.000 1.326 94 H CA -1.051 54.895 56.048 -0.169 0.000 1.124 94 H CB 1.856 31.538 29.762 -0.132 0.000 1.853 94 H HN 0.626 nan 8.280 nan 0.000 0.536 95 F N -0.150 119.756 119.950 -0.073 0.000 2.618 95 F HA 0.484 4.999 4.527 -0.020 0.000 0.332 95 F C 0.220 176.070 175.800 0.084 0.000 1.061 95 F CA -0.666 57.400 58.000 0.110 0.000 0.974 95 F CB 1.725 40.912 39.000 0.312 0.000 1.310 95 F HN 0.426 nan 8.300 nan 0.000 0.491 96 H N 0.149 119.584 119.070 0.609 0.000 2.689 96 H HA 0.315 4.867 4.556 -0.006 0.000 0.346 96 H C -1.551 174.128 175.328 0.585 0.000 1.037 96 H CA -0.921 55.366 56.048 0.398 0.000 1.234 96 H CB 1.925 31.883 29.762 0.326 0.000 1.572 96 H HN 0.826 nan 8.280 nan 0.000 0.524 97 W N 2.035 123.606 121.300 0.452 0.000 3.047 97 W HA 0.717 5.358 4.660 -0.031 0.000 0.341 97 W C -0.744 176.012 176.519 0.396 0.000 1.225 97 W CA -1.314 56.253 57.345 0.369 0.000 1.150 97 W CB 0.613 30.296 29.460 0.372 0.000 1.470 97 W HN 0.661 nan 8.180 nan 0.000 0.578 98 G N -0.190 108.897 108.800 0.479 0.000 2.705 98 G HA2 0.414 4.367 3.960 -0.012 0.000 0.299 98 G HA3 0.414 4.367 3.960 -0.012 0.000 0.299 98 G C 0.310 175.444 174.900 0.390 0.000 1.315 98 G CA -0.409 44.943 45.100 0.420 0.000 1.045 98 G HN 0.893 nan 8.290 nan 0.000 0.517 99 S N -1.380 114.504 115.700 0.306 0.000 2.461 99 S HA 0.188 4.651 4.470 -0.012 0.000 0.228 99 S C 0.668 175.381 174.600 0.189 0.000 1.005 99 S CA 0.366 58.707 58.200 0.235 0.000 0.942 99 S CB -0.179 63.136 63.200 0.191 0.000 0.776 99 S HN 0.203 nan 8.310 nan 0.000 0.514 100 L N 1.263 122.593 121.223 0.178 0.000 2.327 100 L HA 0.532 4.865 4.340 -0.012 0.000 0.258 100 L C 0.160 177.093 176.870 0.106 0.000 1.024 100 L CA -0.489 54.424 54.840 0.122 0.000 0.825 100 L CB 1.009 43.127 42.059 0.097 0.000 1.386 100 L HN -0.063 nan 8.230 nan 0.000 0.417 101 D N 0.933 121.373 120.400 0.067 0.000 2.312 101 D HA -0.042 4.591 4.640 -0.012 0.000 0.211 101 D C 1.730 178.045 176.300 0.024 0.000 0.964 101 D CA 1.134 55.161 54.000 0.045 0.000 0.877 101 D CB 0.282 41.097 40.800 0.025 0.000 0.924 101 D HN 0.846 nan 8.370 nan 0.000 0.515 102 G N -0.034 108.776 108.800 0.017 0.000 2.744 102 G HA2 -0.066 3.886 3.960 -0.012 0.000 0.211 102 G HA3 -0.066 3.886 3.960 -0.012 0.000 0.211 102 G C 0.563 175.430 174.900 -0.055 0.000 1.143 102 G CA 0.155 45.242 45.100 -0.021 0.000 0.788 102 G HN 0.365 nan 8.290 nan 0.000 0.534 103 Q N -3.436 116.342 119.800 -0.035 0.000 2.565 103 Q HA 0.617 4.950 4.340 -0.012 0.000 0.294 103 Q C 0.127 176.038 176.000 -0.149 0.000 1.005 103 Q CA -0.542 55.164 55.803 -0.162 0.000 0.771 103 Q CB 1.587 30.265 28.738 -0.100 0.000 1.486 103 Q HN 0.345 nan 8.270 nan 0.000 0.422 104 G N 0.503 109.001 108.800 -0.502 0.000 3.345 104 G HA2 -0.172 3.780 3.960 -0.012 0.000 0.199 104 G HA3 -0.172 3.780 3.960 -0.012 0.000 0.199 104 G C 0.102 174.912 174.900 -0.150 0.000 1.057 104 G CA 0.071 45.061 45.100 -0.184 0.000 0.865 104 G HN 1.093 nan 8.290 nan 0.000 0.449 105 S N 0.513 116.154 115.700 -0.099 0.000 2.600 105 S HA 0.590 5.052 4.470 -0.012 0.000 0.265 105 S C 0.801 175.390 174.600 -0.018 0.000 1.325 105 S CA 0.691 58.972 58.200 0.135 0.000 1.002 105 S CB 2.056 65.498 63.200 0.404 0.000 0.921 105 S HN 0.390 nan 8.310 nan 0.000 0.554 106 E N 0.396 120.680 120.200 0.141 0.000 2.110 106 E HA 0.058 4.400 4.350 -0.012 0.000 0.193 106 E C -0.109 176.471 176.600 -0.033 0.000 0.950 106 E CA 0.335 56.764 56.400 0.048 0.000 0.840 106 E CB -0.119 29.560 29.700 -0.035 0.000 0.809 106 E HN 0.770 nan 8.360 nan 0.000 0.465 107 H N 0.639 119.804 119.070 0.158 0.000 2.615 107 H HA 0.144 4.693 4.556 -0.013 0.000 0.363 107 H C 0.026 175.516 175.328 0.271 0.000 1.148 107 H CA 0.460 56.616 56.048 0.181 0.000 1.401 107 H CB 0.982 30.864 29.762 0.200 0.000 1.461 107 H HN 0.009 nan 8.280 nan 0.000 0.588 108 T N -0.950 113.734 114.554 0.216 0.000 2.907 108 T HA 0.584 4.926 4.350 -0.012 0.000 0.292 108 T C -0.911 173.766 174.700 -0.038 0.000 1.043 108 T CA -1.014 61.109 62.100 0.039 0.000 1.003 108 T CB 1.216 70.050 68.868 -0.057 0.000 1.084 108 T HN 0.273 nan 8.240 nan 0.000 0.483 109 V N 2.672 122.508 119.914 -0.131 0.000 2.350 109 V HA 0.363 4.475 4.120 -0.012 0.000 0.285 109 V C -0.311 175.696 176.094 -0.146 0.000 1.014 109 V CA -0.551 61.642 62.300 -0.178 0.000 0.831 109 V CB 0.716 32.465 31.823 -0.122 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 4.421 124.738 120.400 -0.140 0.000 2.751 110 D HA -0.185 4.448 4.640 -0.012 0.000 0.233 110 D C 1.033 177.281 176.300 -0.086 0.000 1.149 110 D CA 1.116 55.067 54.000 -0.082 0.000 0.682 110 D CB -0.468 40.309 40.800 -0.037 0.000 1.068 110 D HN 0.911 nan 8.370 nan 0.000 0.429 111 K N -2.854 117.485 120.400 -0.103 0.000 3.547 111 K HA -0.265 4.048 4.320 -0.012 0.000 0.309 111 K C 0.556 177.070 176.600 -0.142 0.000 1.324 111 K CA 1.206 57.431 56.287 -0.102 0.000 0.988 111 K CB -1.379 31.076 32.500 -0.076 0.000 1.261 111 K HN 0.512 nan 8.250 nan 0.000 0.444 112 K N 2.574 122.861 120.400 -0.188 0.000 2.379 112 K HA 0.121 4.434 4.320 -0.012 0.000 0.284 112 K C -0.408 175.970 176.600 -0.370 0.000 1.044 112 K CA 0.135 56.241 56.287 -0.303 0.000 0.974 112 K CB 0.533 32.793 32.500 -0.401 0.000 0.962 112 K HN 0.001 nan 8.250 nan 0.000 0.474 113 K N 3.367 123.554 120.400 -0.354 0.000 2.156 113 K HA 0.198 4.510 4.320 -0.012 0.000 0.271 113 K C -0.933 175.438 176.600 -0.381 0.000 0.995 113 K CA -0.582 55.525 56.287 -0.301 0.000 0.890 113 K CB 0.894 33.228 32.500 -0.276 0.000 1.073 113 K HN 0.395 nan 8.250 nan 0.000 0.454 114 Y N -0.159 120.059 120.300 -0.137 0.000 2.519 114 Y HA 0.228 4.770 4.550 -0.013 0.000 0.324 114 Y C 1.314 177.212 175.900 -0.003 0.000 1.214 114 Y CA -0.288 57.781 58.100 -0.052 0.000 1.260 114 Y CB 1.270 39.747 38.460 0.029 0.000 1.311 114 Y HN 0.726 nan 8.280 nan 0.000 0.505 115 A N 0.940 123.894 122.820 0.224 0.000 1.930 115 A HA 0.328 4.640 4.320 -0.012 0.000 0.217 115 A C 0.814 178.538 177.584 0.233 0.000 1.175 115 A CA 1.710 53.843 52.037 0.159 0.000 0.627 115 A CB -0.545 18.526 19.000 0.117 0.000 0.815 115 A HN 0.729 nan 8.150 nan 0.000 0.443 116 A N -1.720 121.284 122.820 0.306 0.000 2.588 116 A HA 0.684 4.997 4.320 -0.012 0.000 0.290 116 A C -0.978 176.863 177.584 0.427 0.000 1.136 116 A CA -0.216 52.068 52.037 0.412 0.000 0.681 116 A CB 0.893 20.161 19.000 0.447 0.000 1.282 116 A HN 0.232 nan 8.150 nan 0.000 0.421 117 E N 0.132 120.605 120.200 0.456 0.000 2.287 117 E HA 0.477 4.820 4.350 -0.012 0.000 0.274 117 E C -1.994 174.682 176.600 0.125 0.000 0.896 117 E CA -0.611 55.949 56.400 0.266 0.000 0.788 117 E CB 1.599 31.435 29.700 0.227 0.000 1.244 117 E HN 0.731 nan 8.360 nan 0.000 0.408 118 L N 4.716 125.933 121.223 -0.009 0.000 2.312 118 L HA 0.436 4.769 4.340 -0.012 0.000 0.281 118 L C -1.464 175.270 176.870 -0.226 0.000 1.070 118 L CA 0.026 54.669 54.840 -0.330 0.000 0.805 118 L CB 0.839 42.695 42.059 -0.338 0.000 1.174 118 L HN 0.633 nan 8.230 nan 0.000 0.434 119 H N 5.292 124.206 119.070 -0.260 0.000 2.646 119 H HA 0.500 5.047 4.556 -0.014 0.000 0.328 119 H C -1.106 174.086 175.328 -0.226 0.000 0.998 119 H CA -0.818 55.125 56.048 -0.176 0.000 1.225 119 H CB 1.417 31.092 29.762 -0.144 0.000 1.457 119 H HN 0.491 nan 8.280 nan 0.000 0.505 120 L N 4.416 125.674 121.223 0.058 0.000 2.264 120 L HA 0.277 4.609 4.340 -0.012 0.000 0.287 120 L C -0.437 176.445 176.870 0.021 0.000 1.039 120 L CA -0.639 54.220 54.840 0.032 0.000 0.829 120 L CB 1.151 43.252 42.059 0.069 0.000 1.211 120 L HN 0.378 nan 8.230 nan 0.000 0.427 121 V N 2.819 122.728 119.914 -0.008 0.000 2.465 121 V HA 0.352 4.465 4.120 -0.012 0.000 0.279 121 V C -0.422 175.666 176.094 -0.010 0.000 1.045 121 V CA -0.530 61.822 62.300 0.087 0.000 0.938 121 V CB 0.880 32.834 31.823 0.218 0.000 0.986 121 V HN 0.643 nan 8.190 nan 0.000 0.467 122 H N 3.242 122.420 119.070 0.180 0.000 2.768 122 H HA 0.639 5.189 4.556 -0.010 0.000 0.371 122 H C -0.840 174.731 175.328 0.404 0.000 1.151 122 H CA -0.662 55.514 56.048 0.213 0.000 1.165 122 H CB 1.615 31.444 29.762 0.112 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 1.163 122.712 121.300 0.415 0.000 2.736 123 W HA 0.415 5.067 4.660 -0.013 0.000 0.335 123 W C -0.713 175.832 176.519 0.042 0.000 1.059 123 W CA -0.955 56.555 57.345 0.275 0.000 1.226 123 W CB 0.921 30.528 29.460 0.245 0.000 1.416 123 W HN 0.469 nan 8.180 nan 0.000 0.505 124 N N 3.456 122.148 118.700 -0.012 0.000 2.423 124 N HA -0.030 4.703 4.740 -0.012 0.000 0.275 124 N C 0.792 176.228 175.510 -0.123 0.000 1.283 124 N CA 0.680 53.403 53.050 -0.546 0.000 0.932 124 N CB 0.637 38.843 38.487 -0.467 0.000 1.185 124 N HN 0.543 nan 8.380 nan 0.000 0.483 128 Y N 1.958 122.302 120.300 0.073 0.000 2.490 128 Y HA 0.304 4.847 4.550 -0.013 0.000 0.281 128 Y C 1.951 177.902 175.900 0.085 0.000 1.174 128 Y CA 0.725 58.864 58.100 0.066 0.000 1.295 128 Y CB 0.378 38.860 38.460 0.037 0.000 1.062 128 Y HN 0.448 nan 8.280 nan 0.000 0.522 129 G N 0.593 109.566 108.800 0.289 0.000 2.530 129 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.247 129 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.247 129 G C -0.067 174.883 174.900 0.083 0.000 1.067 129 G CA 1.030 46.274 45.100 0.240 0.000 0.650 129 G HN 0.534 nan 8.290 nan 0.000 0.531 130 D N -2.285 117.972 120.400 -0.238 0.000 2.583 130 D HA 0.544 5.177 4.640 -0.012 0.000 0.248 130 D C 0.493 176.273 176.300 -0.866 0.000 1.209 130 D CA -0.477 53.109 54.000 -0.689 0.000 0.848 130 D CB 0.033 40.653 40.800 -0.300 0.000 1.431 130 D HN 0.178 nan 8.370 nan 0.000 0.436 131 F N 1.080 120.266 119.950 -1.274 0.000 2.171 131 F HA 0.079 4.602 4.527 -0.008 0.000 0.300 131 F C 2.093 177.673 175.800 -0.367 0.000 1.090 131 F CA 2.270 59.737 58.000 -0.887 0.000 1.293 131 F CB -0.285 38.256 39.000 -0.765 0.000 1.013 131 F HN 0.522 nan 8.300 nan 0.000 0.486 132 G N 0.286 108.979 108.800 -0.178 0.000 2.422 132 G HA2 -0.218 3.734 3.960 -0.012 0.000 0.218 132 G HA3 -0.218 3.734 3.960 -0.012 0.000 0.218 132 G C 1.733 176.510 174.900 -0.205 0.000 1.146 132 G CA 0.601 45.619 45.100 -0.136 0.000 0.769 132 G HN 0.186 nan 8.290 nan 0.000 0.547 133 K N 0.714 120.993 120.400 -0.202 0.000 2.243 133 K HA 0.230 4.542 4.320 -0.012 0.000 0.201 133 K C 2.820 179.256 176.600 -0.274 0.000 1.051 133 K CA 0.855 57.039 56.287 -0.173 0.000 0.970 133 K CB -0.442 32.016 32.500 -0.071 0.000 0.755 133 K HN 0.242 nan 8.250 nan 0.000 0.465 134 A N 1.530 124.189 122.820 -0.267 0.000 1.908 134 A HA -0.128 4.185 4.320 -0.012 0.000 0.218 134 A C 1.993 179.351 177.584 -0.376 0.000 1.181 134 A CA 1.850 53.726 52.037 -0.268 0.000 0.627 134 A CB -0.750 18.194 19.000 -0.093 0.000 0.818 134 A HN 0.148 nan 8.150 nan 0.000 0.445 135 V N -2.724 116.922 119.914 -0.448 0.000 3.611 135 V HA 0.050 4.163 4.120 -0.012 0.000 0.281 135 V C 0.928 176.876 176.094 -0.243 0.000 1.247 135 V CA 1.317 63.403 62.300 -0.357 0.000 1.198 135 V CB -1.058 30.519 31.823 -0.410 0.000 0.977 135 V HN 0.608 nan 8.190 nan 0.000 0.445 136 Q N -0.486 119.153 119.800 -0.269 0.000 2.189 136 Q HA 0.310 4.643 4.340 -0.012 0.000 0.223 136 Q C -0.059 175.789 176.000 -0.252 0.000 0.828 136 Q CA -0.096 55.577 55.803 -0.217 0.000 0.967 136 Q CB 0.807 29.430 28.738 -0.191 0.000 1.139 136 Q HN 0.641 nan 8.270 nan 0.000 0.497 137 Q N 0.315 119.912 119.800 -0.338 0.000 2.348 137 Q HA 0.252 4.584 4.340 -0.012 0.000 0.271 137 Q C -1.996 173.911 176.000 -0.154 0.000 1.067 137 Q CA -2.080 53.533 55.803 -0.317 0.000 0.839 137 Q CB 1.444 29.757 28.738 -0.708 0.000 1.354 137 Q HN -0.108 nan 8.270 nan 0.000 0.447 138 P HA -0.119 nan 4.420 nan 0.000 0.221 138 P C 0.070 177.389 177.300 0.031 0.000 1.150 138 P CA 1.295 64.391 63.100 -0.006 0.000 0.800 138 P CB 0.349 32.057 31.700 0.014 0.000 0.787 139 D N -1.384 119.063 120.400 0.078 0.000 2.772 139 D HA 0.174 4.807 4.640 -0.012 0.000 0.272 139 D C 1.533 177.995 176.300 0.269 0.000 1.314 139 D CA -0.619 53.480 54.000 0.164 0.000 0.835 139 D CB -0.860 40.063 40.800 0.205 0.000 1.080 139 D HN 0.001 nan 8.370 nan 0.000 0.482 140 G N 0.208 109.088 108.800 0.133 0.000 2.394 140 G HA2 0.069 4.021 3.960 -0.012 0.000 0.215 140 G HA3 0.069 4.021 3.960 -0.012 0.000 0.215 140 G C 0.598 175.654 174.900 0.259 0.000 1.165 140 G CA 0.327 45.500 45.100 0.121 0.000 0.784 140 G HN 0.316 nan 8.290 nan 0.000 0.535 141 L N -0.161 121.181 121.223 0.198 0.000 2.341 141 L HA 0.734 5.067 4.340 -0.012 0.000 0.267 141 L C -0.612 176.290 176.870 0.054 0.000 1.009 141 L CA -1.100 53.862 54.840 0.203 0.000 0.819 141 L CB 2.455 44.535 42.059 0.037 0.000 1.323 141 L HN 0.075 nan 8.230 nan 0.000 0.425 142 A N 2.192 124.995 122.820 -0.028 0.000 2.353 142 A HA 0.755 5.067 4.320 -0.012 0.000 0.299 142 A C -1.130 176.297 177.584 -0.262 0.000 1.089 142 A CA -0.448 51.358 52.037 -0.385 0.000 0.736 142 A CB 1.546 20.013 19.000 -0.889 0.000 1.195 142 A HN 0.342 nan 8.150 nan 0.000 0.447 143 V N 3.743 123.356 119.914 -0.502 0.000 2.409 143 V HA 0.344 4.457 4.120 -0.012 0.000 0.291 143 V C -0.033 175.900 176.094 -0.269 0.000 1.020 143 V CA -0.589 61.439 62.300 -0.454 0.000 0.848 143 V CB 1.579 32.815 31.823 -0.978 0.000 0.990 143 V HN 0.837 nan 8.190 nan 0.000 0.430 144 L N 4.604 125.806 121.223 -0.035 0.000 2.315 144 L HA 0.543 4.876 4.340 -0.012 0.000 0.283 144 L C 0.736 177.690 176.870 0.139 0.000 1.089 144 L CA 0.255 55.109 54.840 0.024 0.000 0.833 144 L CB 0.831 42.922 42.059 0.054 0.000 1.170 144 L HN 0.854 nan 8.230 nan 0.000 0.442 145 G N 6.515 115.428 108.800 0.189 0.000 2.335 145 G HA2 0.562 4.515 3.960 -0.012 0.000 0.314 145 G HA3 0.562 4.515 3.960 -0.012 0.000 0.314 145 G C -0.641 174.211 174.900 -0.080 0.000 1.129 145 G CA -0.429 44.795 45.100 0.206 0.000 0.912 145 G HN 0.592 nan 8.290 nan 0.000 0.443 146 I N 2.254 122.766 120.570 -0.097 0.000 2.418 146 I HA 0.307 4.469 4.170 -0.012 0.000 0.287 146 I C -0.682 175.364 176.117 -0.119 0.000 1.008 146 I CA -0.688 60.541 61.300 -0.119 0.000 1.104 146 I CB 1.758 39.742 38.000 -0.026 0.000 1.264 146 I HN 0.261 nan 8.210 nan 0.000 0.438 147 F N 6.242 126.168 119.950 -0.041 0.000 2.429 147 F HA 0.339 4.859 4.527 -0.013 0.000 0.348 147 F C -0.003 175.736 175.800 -0.102 0.000 1.109 147 F CA -0.348 57.543 58.000 -0.180 0.000 1.232 147 F CB 0.544 39.125 39.000 -0.697 0.000 1.157 147 F HN 0.175 nan 8.300 nan 0.000 0.564 148 L N 3.630 124.983 121.223 0.217 0.000 2.322 148 L HA 0.441 4.773 4.340 -0.012 0.000 0.281 148 L C -0.268 176.732 176.870 0.217 0.000 1.014 148 L CA -0.614 54.340 54.840 0.189 0.000 0.815 148 L CB 1.598 43.783 42.059 0.211 0.000 1.247 148 L HN 0.602 nan 8.230 nan 0.000 0.421 149 K N 2.022 122.529 120.400 0.180 0.000 2.267 149 K HA 0.797 5.110 4.320 -0.012 0.000 0.246 149 K C -1.178 175.481 176.600 0.098 0.000 0.954 149 K CA -0.906 55.501 56.287 0.200 0.000 0.824 149 K CB 1.929 34.567 32.500 0.230 0.000 1.167 149 K HN 0.178 nan 8.250 nan 0.000 0.431 150 V N 1.850 121.804 119.914 0.066 0.000 2.498 150 V HA 0.512 4.625 4.120 -0.012 0.000 0.279 150 V C 0.587 176.695 176.094 0.023 0.000 1.048 150 V CA 0.673 62.986 62.300 0.021 0.000 0.967 150 V CB 0.422 32.247 31.823 0.004 0.000 0.988 150 V HN 1.110 nan 8.190 nan 0.000 0.473 151 G N 3.445 112.252 108.800 0.012 0.000 3.074 151 G HA2 0.223 4.176 3.960 -0.012 0.000 0.127 151 G HA3 0.223 4.176 3.960 -0.012 0.000 0.127 151 G C -0.320 174.584 174.900 0.006 0.000 1.216 151 G CA -0.104 45.004 45.100 0.013 0.000 1.390 151 G HN 0.543 nan 8.290 nan 0.000 0.676 152 S N 0.592 116.299 115.700 0.011 0.000 2.601 152 S HA 0.638 5.100 4.470 -0.012 0.000 0.271 152 S C 0.710 175.314 174.600 0.008 0.000 1.305 152 S CA 0.245 58.450 58.200 0.009 0.000 1.022 152 S CB 1.093 64.300 63.200 0.012 0.000 0.940 152 S HN 1.170 nan 8.310 nan 0.000 0.525 153 A N 2.235 125.059 122.820 0.006 0.000 2.483 153 A HA 0.351 4.663 4.320 -0.012 0.000 0.238 153 A C 0.085 177.684 177.584 0.024 0.000 1.070 153 A CA 0.028 52.069 52.037 0.007 0.000 0.770 153 A CB 0.006 19.010 19.000 0.006 0.000 1.008 153 A HN 0.584 nan 8.150 nan 0.000 0.497 154 K N 3.016 123.437 120.400 0.036 0.000 2.334 154 K HA 0.462 4.774 4.320 -0.012 0.000 0.265 154 K C -2.268 174.380 176.600 0.080 0.000 1.039 154 K CA -2.102 54.222 56.287 0.062 0.000 0.920 154 K CB 1.181 33.730 32.500 0.081 0.000 1.160 154 K HN 0.284 nan 8.250 nan 0.000 0.451 155 P HA -0.132 nan 4.420 nan 0.000 0.215 155 P C 1.024 178.395 177.300 0.118 0.000 1.157 155 P CA 1.357 64.502 63.100 0.076 0.000 0.874 155 P CB 0.139 31.871 31.700 0.052 0.000 0.790 156 G N -0.515 108.359 108.800 0.124 0.000 2.479 156 G HA2 -0.230 3.722 3.960 -0.012 0.000 0.220 156 G HA3 -0.230 3.722 3.960 -0.012 0.000 0.220 156 G C 1.346 176.458 174.900 0.354 0.000 1.115 156 G CA 0.474 45.678 45.100 0.174 0.000 0.757 156 G HN 0.269 nan 8.290 nan 0.000 0.560 157 L N -0.485 120.918 121.223 0.300 0.000 2.477 157 L HA 0.329 4.661 4.340 -0.012 0.000 0.220 157 L C 2.472 179.510 176.870 0.280 0.000 1.106 157 L CA 1.043 56.092 54.840 0.347 0.000 0.851 157 L CB 0.021 42.227 42.059 0.246 0.000 0.994 157 L HN 0.190 nan 8.230 nan 0.000 0.462 158 Q N 0.231 120.160 119.800 0.214 0.000 2.181 158 Q HA -0.221 4.112 4.340 -0.012 0.000 0.205 158 Q C 2.041 178.147 176.000 0.177 0.000 0.980 158 Q CA 1.829 57.724 55.803 0.154 0.000 0.862 158 Q CB -0.066 28.736 28.738 0.106 0.000 0.905 158 Q HN 0.460 nan 8.270 nan 0.000 0.429 159 K N -0.982 119.583 120.400 0.275 0.000 2.147 159 K HA -0.099 4.213 4.320 -0.012 0.000 0.205 159 K C 1.906 178.687 176.600 0.302 0.000 1.049 159 K CA 1.303 57.769 56.287 0.297 0.000 0.936 159 K CB 0.004 32.744 32.500 0.399 0.000 0.722 159 K HN 0.096 nan 8.250 nan 0.000 0.446 160 V N 0.759 120.817 119.914 0.240 0.000 2.270 160 V HA -0.209 3.904 4.120 -0.012 0.000 0.245 160 V C 2.267 178.270 176.094 -0.152 0.000 1.043 160 V CA 1.401 63.698 62.300 -0.006 0.000 1.014 160 V CB -0.372 31.465 31.823 0.024 0.000 0.645 160 V HN 0.051 nan 8.190 nan 0.000 0.447 161 V N 0.479 120.375 119.914 -0.030 0.000 2.324 161 V HA -0.295 3.817 4.120 -0.012 0.000 0.250 161 V C 2.245 178.275 176.094 -0.105 0.000 1.060 161 V CA 2.318 64.576 62.300 -0.070 0.000 1.042 161 V CB -0.708 31.129 31.823 0.024 0.000 0.650 161 V HN 0.582 nan 8.190 nan 0.000 0.450 162 D N -0.849 119.530 120.400 -0.035 0.000 2.264 162 D HA -0.090 4.542 4.640 -0.012 0.000 0.208 162 D C 1.843 178.103 176.300 -0.066 0.000 0.966 162 D CA 0.917 54.899 54.000 -0.030 0.000 0.864 162 D CB 0.095 40.907 40.800 0.021 0.000 0.933 162 D HN 0.372 nan 8.370 nan 0.000 0.499 163 V N 0.545 120.392 119.914 -0.111 0.000 3.608 163 V HA 0.015 4.128 4.120 -0.012 0.000 0.269 163 V C 2.038 177.974 176.094 -0.263 0.000 1.245 163 V CA 0.276 62.483 62.300 -0.155 0.000 1.138 163 V CB -0.117 31.623 31.823 -0.138 0.000 0.841 163 V HN 0.138 nan 8.190 nan 0.000 0.451 164 L N -0.464 120.553 121.223 -0.343 0.000 2.079 164 L HA -0.165 4.167 4.340 -0.012 0.000 0.210 164 L C 2.255 178.971 176.870 -0.256 0.000 1.081 164 L CA 1.709 56.299 54.840 -0.417 0.000 0.752 164 L CB -0.735 41.030 42.059 -0.490 0.000 0.896 164 L HN 0.316 nan 8.230 nan 0.000 0.433 165 D N -0.289 120.003 120.400 -0.179 0.000 2.221 165 D HA -0.133 4.500 4.640 -0.012 0.000 0.204 165 D C 2.293 178.528 176.300 -0.108 0.000 0.982 165 D CA 1.087 55.016 54.000 -0.119 0.000 0.857 165 D CB 0.163 40.913 40.800 -0.084 0.000 0.934 165 D HN 0.179 nan 8.370 nan 0.000 0.475 166 S N -0.129 115.499 115.700 -0.120 0.000 2.461 166 S HA 0.017 4.480 4.470 -0.012 0.000 0.228 166 S C 1.518 176.053 174.600 -0.108 0.000 1.005 166 S CA 0.141 58.282 58.200 -0.099 0.000 0.942 166 S CB 0.254 63.399 63.200 -0.091 0.000 0.776 166 S HN 0.416 nan 8.310 nan 0.000 0.514 167 I N -1.433 119.049 120.570 -0.146 0.000 3.061 167 I HA 0.446 4.609 4.170 -0.012 0.000 0.341 167 I C 0.893 176.935 176.117 -0.124 0.000 1.457 167 I CA -0.423 60.796 61.300 -0.134 0.000 0.921 167 I CB 0.387 38.285 38.000 -0.169 0.000 1.845 167 I HN -0.119 nan 8.210 nan 0.000 0.535 168 K N 1.774 122.113 120.400 -0.101 0.000 2.097 168 K HA -0.051 4.261 4.320 -0.012 0.000 0.206 168 K C 0.855 177.426 176.600 -0.049 0.000 1.049 168 K CA 1.788 58.026 56.287 -0.082 0.000 0.933 168 K CB 0.135 32.598 32.500 -0.062 0.000 0.717 168 K HN 0.696 nan 8.250 nan 0.000 0.442 169 T N -1.464 113.067 114.554 -0.039 0.000 2.945 169 T HA 0.221 4.563 4.350 -0.012 0.000 0.286 169 T C -0.469 174.222 174.700 -0.016 0.000 1.025 169 T CA -1.039 61.052 62.100 -0.015 0.000 1.039 169 T CB 1.841 70.703 68.868 -0.009 0.000 1.068 169 T HN 0.079 nan 8.240 nan 0.000 0.497 170 K N 0.341 120.743 120.400 0.003 0.000 2.491 170 K HA 0.295 4.607 4.320 -0.012 0.000 0.279 170 K C 1.380 177.968 176.600 -0.019 0.000 1.026 170 K CA 1.280 57.565 56.287 -0.002 0.000 1.070 170 K CB -0.680 31.830 32.500 0.016 0.000 0.887 170 K HN 1.137 nan 8.250 nan 0.000 0.481 171 G N 3.154 111.935 108.800 -0.032 0.000 2.234 171 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.235 171 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.235 171 G C -0.243 174.633 174.900 -0.041 0.000 0.997 171 G CA -0.206 44.872 45.100 -0.035 0.000 0.623 171 G HN 0.560 nan 8.290 nan 0.000 0.514 172 K N 1.448 121.821 120.400 -0.045 0.000 2.295 172 K HA 0.544 4.857 4.320 -0.012 0.000 0.270 172 K C 0.520 177.080 176.600 -0.067 0.000 1.011 172 K CA 0.750 57.005 56.287 -0.053 0.000 0.953 172 K CB 1.426 33.890 32.500 -0.059 0.000 0.956 172 K HN 0.835 nan 8.250 nan 0.000 0.477 173 S N -0.446 115.215 115.700 -0.066 0.000 2.618 173 S HA 0.845 5.307 4.470 -0.012 0.000 0.277 173 S C -1.319 173.239 174.600 -0.070 0.000 1.138 173 S CA -0.963 57.192 58.200 -0.076 0.000 0.844 173 S CB 2.227 65.388 63.200 -0.064 0.000 1.127 173 S HN 0.637 nan 8.310 nan 0.000 0.474 174 A N 1.074 123.849 122.820 -0.075 0.000 2.520 174 A HA 0.669 4.981 4.320 -0.012 0.000 0.298 174 A C -1.361 176.221 177.584 -0.004 0.000 1.051 174 A CA -0.819 51.192 52.037 -0.044 0.000 0.690 174 A CB 0.928 19.891 19.000 -0.062 0.000 1.281 174 A HN 0.791 nan 8.150 nan 0.000 0.402 175 D N 0.451 120.863 120.400 0.021 0.000 2.472 175 D HA 0.276 4.908 4.640 -0.012 0.000 0.237 175 D C -0.997 175.389 176.300 0.143 0.000 1.141 175 D CA 1.463 55.490 54.000 0.044 0.000 0.875 175 D CB 0.441 41.252 40.800 0.019 0.000 1.192 175 D HN 0.357 nan 8.370 nan 0.000 0.450 176 F N 1.680 121.575 119.950 -0.092 0.000 2.946 176 F HA 0.090 4.617 4.527 0.001 0.000 0.375 176 F C -0.272 175.480 175.800 -0.080 0.000 1.320 176 F CA -0.502 57.442 58.000 -0.093 0.000 1.181 176 F CB 0.382 39.291 39.000 -0.152 0.000 2.051 176 F HN 0.126 nan 8.300 nan 0.000 0.622 177 T N -1.306 113.136 114.554 -0.185 0.000 2.912 177 T HA 0.390 4.733 4.350 -0.012 0.000 0.280 177 T C 0.351 174.924 174.700 -0.211 0.000 0.989 177 T CA -0.364 61.636 62.100 -0.167 0.000 0.995 177 T CB 1.346 70.163 68.868 -0.084 0.000 1.077 177 T HN 0.438 nan 8.240 nan 0.000 0.531 178 N N -1.317 117.309 118.700 -0.123 0.000 2.747 178 N HA -0.180 4.553 4.740 -0.012 0.000 0.249 178 N C -1.106 174.343 175.510 -0.102 0.000 1.107 178 N CA 0.462 53.458 53.050 -0.090 0.000 0.707 178 N CB -1.750 36.691 38.487 -0.077 0.000 1.054 178 N HN 0.625 nan 8.380 nan 0.000 0.555 179 F N 1.416 121.227 119.950 -0.231 0.000 2.410 179 F HA 0.386 4.910 4.527 -0.004 0.000 0.349 179 F C 0.060 175.919 175.800 0.097 0.000 1.117 179 F CA -1.083 56.823 58.000 -0.157 0.000 1.104 179 F CB 0.868 39.686 39.000 -0.303 0.000 1.122 179 F HN -0.042 nan 8.300 nan 0.000 0.483 180 D N 8.569 128.512 120.400 -0.762 0.000 2.392 180 D HA 0.314 4.947 4.640 -0.012 0.000 0.228 180 D C -1.847 174.157 176.300 -0.494 0.000 1.074 180 D CA -2.567 51.201 54.000 -0.387 0.000 0.838 180 D CB 1.846 42.499 40.800 -0.245 0.000 1.067 180 D HN 0.260 nan 8.370 nan 0.000 0.511 181 P HA -0.062 nan 4.420 nan 0.000 0.226 181 P C 1.055 178.396 177.300 0.068 0.000 1.153 181 P CA 0.476 63.619 63.100 0.073 0.000 0.777 181 P CB 0.350 32.045 31.700 -0.009 0.000 0.794 182 R N -0.217 120.325 120.500 0.071 0.000 2.200 182 R HA -0.036 4.296 4.340 -0.012 0.000 0.234 182 R C 2.398 178.716 176.300 0.030 0.000 1.127 182 R CA 1.341 57.493 56.100 0.088 0.000 0.989 182 R CB -1.073 29.263 30.300 0.060 0.000 0.869 182 R HN 0.249 nan 8.270 nan 0.000 0.459 183 G N 0.134 108.923 108.800 -0.020 0.000 2.848 183 G HA2 -0.071 3.882 3.960 -0.012 0.000 0.208 183 G HA3 -0.071 3.882 3.960 -0.012 0.000 0.208 183 G C 1.060 176.003 174.900 0.072 0.000 1.152 183 G CA 0.098 45.203 45.100 0.008 0.000 0.789 183 G HN 0.181 nan 8.290 nan 0.000 0.531 184 L N 0.086 121.359 121.223 0.082 0.000 2.693 184 L HA 0.406 4.738 4.340 -0.012 0.000 0.235 184 L C 0.379 177.282 176.870 0.056 0.000 1.127 184 L CA -0.225 54.671 54.840 0.092 0.000 0.914 184 L CB 0.209 42.306 42.059 0.063 0.000 1.193 184 L HN 0.024 nan 8.230 nan 0.000 0.502 185 L N 1.904 123.154 121.223 0.045 0.000 2.350 185 L HA 0.378 4.711 4.340 -0.012 0.000 0.275 185 L C -1.760 175.120 176.870 0.017 0.000 1.099 185 L CA -1.771 53.084 54.840 0.024 0.000 0.808 185 L CB 0.707 42.774 42.059 0.012 0.000 1.149 185 L HN -0.112 nan 8.230 nan 0.000 0.442 186 P HA 0.051 nan 4.420 nan 0.000 0.277 186 P C 0.133 177.425 177.300 -0.014 0.000 1.276 186 P CA -0.401 62.700 63.100 0.001 0.000 0.788 186 P CB 1.019 32.718 31.700 -0.002 0.000 1.114 187 E N -0.258 119.930 120.200 -0.020 0.000 2.072 187 E HA -0.059 4.284 4.350 -0.012 0.000 0.190 187 E C 0.530 177.104 176.600 -0.044 0.000 0.982 187 E CA 0.499 56.882 56.400 -0.029 0.000 0.803 187 E CB 0.009 29.693 29.700 -0.027 0.000 0.755 187 E HN 0.381 nan 8.360 nan 0.000 0.453 188 S N -0.404 115.260 115.700 -0.060 0.000 2.585 188 S HA 0.276 4.739 4.470 -0.012 0.000 0.277 188 S C 0.513 175.069 174.600 -0.073 0.000 1.241 188 S CA -0.664 57.488 58.200 -0.080 0.000 1.041 188 S CB 1.088 64.212 63.200 -0.126 0.000 0.987 188 S HN 0.308 nan 8.310 nan 0.000 0.512 189 L N 2.468 123.659 121.223 -0.054 0.000 2.769 189 L HA 0.294 4.627 4.340 -0.012 0.000 0.240 189 L C -0.234 176.677 176.870 0.069 0.000 1.163 189 L CA -0.272 54.564 54.840 -0.007 0.000 0.962 189 L CB -0.054 42.001 42.059 -0.007 0.000 1.258 189 L HN 0.538 nan 8.230 nan 0.000 0.513 190 D N 1.228 121.587 120.400 -0.068 0.000 2.443 190 D HA 0.201 4.833 4.640 -0.012 0.000 0.239 190 D C -0.376 175.877 176.300 -0.079 0.000 1.136 190 D CA 0.736 54.644 54.000 -0.153 0.000 0.879 190 D CB 0.581 41.064 40.800 -0.528 0.000 1.195 190 D HN 0.125 nan 8.370 nan 0.000 0.443 191 Y N -1.586 118.691 120.300 -0.038 0.000 2.689 191 Y HA 0.647 5.190 4.550 -0.012 0.000 0.333 191 Y C -1.407 174.515 175.900 0.036 0.000 1.190 191 Y CA -1.500 56.578 58.100 -0.037 0.000 1.063 191 Y CB 1.106 39.579 38.460 0.022 0.000 1.294 191 Y HN 0.235 nan 8.280 nan 0.000 0.466 192 W N 0.570 122.118 121.300 0.412 0.000 2.689 192 W HA 0.636 5.288 4.660 -0.013 0.000 0.340 192 W C -0.790 175.966 176.519 0.394 0.000 1.060 192 W CA -0.772 56.741 57.345 0.280 0.000 1.218 192 W CB 2.259 31.855 29.460 0.228 0.000 1.410 192 W HN 0.707 nan 8.180 nan 0.000 0.528 193 T N 2.189 117.077 114.554 0.557 0.000 2.916 193 T HA 0.667 5.010 4.350 -0.012 0.000 0.305 193 T C -1.777 173.176 174.700 0.421 0.000 1.119 193 T CA -0.242 62.115 62.100 0.427 0.000 1.008 193 T CB 1.523 70.613 68.868 0.370 0.000 1.129 193 T HN 0.354 nan 8.240 nan 0.000 0.480 194 Y N 1.459 121.891 120.300 0.220 0.000 2.604 194 Y HA 0.716 5.258 4.550 -0.013 0.000 0.331 194 Y C -3.359 172.672 175.900 0.217 0.000 1.158 194 Y CA -2.447 55.761 58.100 0.180 0.000 1.056 194 Y CB 0.537 39.084 38.460 0.145 0.000 1.330 194 Y HN 0.432 nan 8.280 nan 0.000 0.457 195 P HA 0.546 nan 4.420 nan 0.000 0.282 195 P C -0.269 177.134 177.300 0.171 0.000 1.262 195 P CA 0.411 63.567 63.100 0.094 0.000 0.773 195 P CB 1.620 33.400 31.700 0.133 0.000 0.879 196 G N 1.230 110.115 108.800 0.143 0.000 2.933 196 G HA2 0.632 4.585 3.960 -0.012 0.000 0.203 196 G HA3 0.632 4.585 3.960 -0.012 0.000 0.203 196 G C -1.059 174.015 174.900 0.289 0.000 1.170 196 G CA -0.222 45.067 45.100 0.314 0.000 0.880 196 G HN 0.628 nan 8.290 nan 0.000 0.573 197 S N -1.401 114.556 115.700 0.429 0.000 2.720 197 S HA 0.706 5.169 4.470 -0.012 0.000 0.287 197 S C -0.628 174.203 174.600 0.384 0.000 1.168 197 S CA -0.697 57.683 58.200 0.300 0.000 0.832 197 S CB 1.744 65.066 63.200 0.203 0.000 1.166 197 S HN 0.681 nan 8.310 nan 0.000 0.493 198 R N 0.292 120.913 120.500 0.202 0.000 2.679 198 R HA 0.356 4.688 4.340 -0.012 0.000 0.269 198 R C 1.084 177.520 176.300 0.226 0.000 1.076 198 R CA 0.450 56.682 56.100 0.221 0.000 1.160 198 R CB 0.282 30.648 30.300 0.111 0.000 1.054 198 R HN 0.908 nan 8.270 nan 0.000 0.507 199 T N -3.319 111.406 114.554 0.285 0.000 3.086 199 T HA 0.018 4.360 4.350 -0.012 0.000 0.250 199 T C 0.611 175.437 174.700 0.210 0.000 1.074 199 T CA -0.057 62.199 62.100 0.259 0.000 0.988 199 T CB -0.015 69.016 68.868 0.270 0.000 0.988 199 T HN 0.680 nan 8.240 nan 0.000 0.530 200 T N -0.698 113.826 114.554 -0.050 0.000 2.907 200 T HA 0.651 4.994 4.350 -0.012 0.000 0.292 200 T C -3.353 170.762 174.700 -0.974 0.000 1.043 200 T CA -2.446 59.267 62.100 -0.645 0.000 1.003 200 T CB 1.770 70.370 68.868 -0.446 0.000 1.084 200 T HN -0.213 nan 8.240 nan 0.000 0.483 201 P HA 0.096 nan 4.420 nan 0.000 0.266 201 P C -1.503 175.157 177.300 -1.067 0.000 1.186 201 P CA -1.000 60.995 63.100 -1.841 0.000 0.767 201 P CB 0.035 29.919 31.700 -3.028 0.000 0.820 202 P HA -0.079 nan 4.420 nan 0.000 0.234 202 P C 0.236 177.322 177.300 -0.356 0.000 1.162 202 P CA 0.584 63.350 63.100 -0.556 0.000 0.759 202 P CB -0.313 31.299 31.700 -0.147 0.000 0.813 203 L N -2.617 118.390 121.223 -0.361 0.000 3.742 203 L HA -0.199 4.134 4.340 -0.012 0.000 0.431 203 L C 0.445 177.294 176.870 -0.036 0.000 1.220 203 L CA 0.034 54.788 54.840 -0.143 0.000 0.863 203 L CB -2.183 39.817 42.059 -0.098 0.000 1.751 203 L HN 0.112 nan 8.230 nan 0.000 0.922 204 L N 0.813 122.010 121.223 -0.043 0.000 2.455 204 L HA 0.038 4.370 4.340 -0.012 0.000 0.272 204 L C 1.321 178.200 176.870 0.015 0.000 1.174 204 L CA 0.252 55.081 54.840 -0.018 0.000 0.869 204 L CB 0.286 42.317 42.059 -0.047 0.000 1.130 204 L HN 0.205 nan 8.230 nan 0.000 0.474 205 E N 2.927 123.141 120.200 0.023 0.000 2.148 205 E HA 0.078 4.420 4.350 -0.012 0.000 0.308 205 E C -0.101 176.510 176.600 0.019 0.000 1.278 205 E CA -0.197 56.230 56.400 0.045 0.000 1.368 205 E CB 0.005 29.737 29.700 0.053 0.000 1.229 205 E HN 0.646 nan 8.360 nan 0.000 0.494 206 C N 0.393 119.693 119.300 -0.000 0.000 3.657 206 C HA 0.203 4.655 4.460 -0.012 0.000 0.291 206 C C 0.613 175.584 174.990 -0.031 0.000 1.572 206 C CA -0.582 58.420 59.018 -0.027 0.000 1.818 206 C CB -0.471 27.223 27.740 -0.077 0.000 2.903 206 C HN 0.228 nan 8.230 nan 0.000 0.632 207 V N 1.916 121.799 119.914 -0.052 0.000 2.439 207 V HA 0.378 4.491 4.120 -0.012 0.000 0.282 207 V C 0.240 176.211 176.094 -0.205 0.000 1.039 207 V CA 0.519 62.705 62.300 -0.189 0.000 0.913 207 V CB 1.421 33.033 31.823 -0.353 0.000 0.983 207 V HN 0.371 nan 8.190 nan 0.000 0.460 208 T N 4.872 119.263 114.554 -0.272 0.000 2.733 208 T HA 0.321 4.664 4.350 -0.012 0.000 0.294 208 T C -0.544 173.930 174.700 -0.377 0.000 0.956 208 T CA -0.071 61.888 62.100 -0.235 0.000 0.987 208 T CB 0.151 68.895 68.868 -0.207 0.000 0.920 208 T HN 0.580 nan 8.240 nan 0.000 0.470 209 W N 3.749 124.839 121.300 -0.351 0.000 2.315 209 W HA 0.576 5.226 4.660 -0.016 0.000 0.316 209 W C -0.053 176.347 176.519 -0.199 0.000 1.211 209 W CA -0.740 56.407 57.345 -0.330 0.000 1.201 209 W CB 0.557 29.674 29.460 -0.572 0.000 1.184 209 W HN 0.451 nan 8.180 nan 0.000 0.544 210 I N 4.510 125.126 120.570 0.077 0.000 2.466 210 I HA 0.195 4.358 4.170 -0.012 0.000 0.279 210 I C -0.815 175.383 176.117 0.135 0.000 1.033 210 I CA -0.863 60.453 61.300 0.026 0.000 1.123 210 I CB 0.916 38.761 38.000 -0.257 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.612 126.684 119.914 0.262 0.000 2.350 211 V HA 0.301 4.413 4.120 -0.012 0.000 0.276 211 V C 0.220 176.490 176.094 0.292 0.000 1.028 211 V CA -0.708 61.719 62.300 0.211 0.000 0.860 211 V CB 1.316 33.243 31.823 0.173 0.000 0.990 211 V HN 0.373 nan 8.190 nan 0.000 0.453 212 L N 4.843 126.139 121.223 0.123 0.000 2.453 212 L HA 0.206 4.539 4.340 -0.012 0.000 0.272 212 L C 1.560 178.516 176.870 0.144 0.000 1.182 212 L CA 0.548 55.440 54.840 0.086 0.000 0.858 212 L CB 0.126 42.196 42.059 0.019 0.000 1.120 212 L HN 0.725 nan 8.230 nan 0.000 0.474 213 K N 2.414 122.754 120.400 -0.100 0.000 2.031 213 K HA -0.074 4.239 4.320 -0.012 0.000 0.205 213 K C 0.514 177.123 176.600 0.015 0.000 1.049 213 K CA 0.853 56.994 56.287 -0.244 0.000 0.939 213 K CB 0.210 32.234 32.500 -0.793 0.000 0.717 213 K HN 0.667 nan 8.250 nan 0.000 0.438 214 E N 2.288 122.459 120.200 -0.049 0.000 2.229 214 E HA 0.167 4.510 4.350 -0.012 0.000 0.283 214 E C -2.365 174.263 176.600 0.048 0.000 1.030 214 E CA -2.640 53.759 56.400 -0.001 0.000 0.836 214 E CB 1.100 30.769 29.700 -0.051 0.000 1.068 214 E HN 0.169 nan 8.360 nan 0.000 0.401 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.273 177.056 177.300 0.049 0.000 1.252 215 P CA -0.288 62.832 63.100 0.033 0.000 0.802 215 P CB 0.765 32.425 31.700 -0.066 0.000 1.035 216 I N -1.834 118.774 120.570 0.064 0.000 2.577 216 I HA 0.579 4.742 4.170 -0.012 0.000 0.305 216 I C -0.089 176.073 176.117 0.076 0.000 0.986 216 I CA -0.907 60.435 61.300 0.069 0.000 1.189 216 I CB 1.828 39.877 38.000 0.082 0.000 1.355 216 I HN 0.227 nan 8.210 nan 0.000 0.476 217 S N 4.231 119.968 115.700 0.063 0.000 2.565 217 S HA 0.817 5.279 4.470 -0.012 0.000 0.290 217 S C -0.229 174.394 174.600 0.038 0.000 1.150 217 S CA -0.606 57.627 58.200 0.054 0.000 1.058 217 S CB 1.755 64.982 63.200 0.045 0.000 1.032 217 S HN 0.959 nan 8.310 nan 0.000 0.510 218 V N -0.901 119.021 119.914 0.014 0.000 3.078 218 V HA 0.904 5.016 4.120 -0.012 0.000 0.311 218 V C -0.068 176.000 176.094 -0.043 0.000 1.138 218 V CA -0.827 61.457 62.300 -0.028 0.000 1.007 218 V CB 1.409 33.181 31.823 -0.086 0.000 1.045 218 V HN 1.161 nan 8.190 nan 0.000 0.432 219 S N 1.088 116.753 115.700 -0.058 0.000 2.652 219 S HA 0.366 4.829 4.470 -0.012 0.000 0.270 219 S C 1.363 175.913 174.600 -0.083 0.000 1.243 219 S CA 0.339 58.508 58.200 -0.051 0.000 0.999 219 S CB 1.295 64.473 63.200 -0.036 0.000 0.973 219 S HN 1.561 nan 8.310 nan 0.000 0.544 220 S N 1.050 116.715 115.700 -0.058 0.000 2.374 220 S HA -0.176 4.287 4.470 -0.012 0.000 0.227 220 S C 1.812 176.362 174.600 -0.084 0.000 1.037 220 S CA 1.711 59.873 58.200 -0.063 0.000 1.024 220 S CB -0.821 62.358 63.200 -0.034 0.000 0.861 220 S HN 0.826 nan 8.310 nan 0.000 0.456 221 E N 1.000 121.158 120.200 -0.070 0.000 2.204 221 E HA -0.146 4.197 4.350 -0.012 0.000 0.194 221 E C 2.028 178.564 176.600 -0.107 0.000 0.989 221 E CA 0.779 57.136 56.400 -0.071 0.000 0.824 221 E CB -0.686 28.987 29.700 -0.046 0.000 0.756 221 E HN 0.698 nan 8.360 nan 0.000 0.477 222 Q N 0.755 120.471 119.800 -0.140 0.000 2.016 222 Q HA -0.059 4.273 4.340 -0.012 0.000 0.200 222 Q C 2.463 178.218 176.000 -0.408 0.000 0.978 222 Q CA 1.505 57.186 55.803 -0.204 0.000 0.833 222 Q CB -0.237 28.391 28.738 -0.183 0.000 0.895 222 Q HN 0.219 nan 8.270 nan 0.000 0.427 223 V N 1.099 120.734 119.914 -0.465 0.000 2.407 223 V HA -0.233 3.880 4.120 -0.012 0.000 0.248 223 V C 2.054 177.923 176.094 -0.376 0.000 1.055 223 V CA 1.333 63.243 62.300 -0.651 0.000 1.049 223 V CB -0.387 31.207 31.823 -0.382 0.000 0.662 223 V HN 0.366 nan 8.190 nan 0.000 0.455 224 L N -0.082 121.024 121.223 -0.196 0.000 2.051 224 L HA -0.276 4.056 4.340 -0.012 0.000 0.214 224 L C 2.774 179.600 176.870 -0.074 0.000 1.076 224 L CA 2.467 57.253 54.840 -0.089 0.000 0.758 224 L CB -0.576 41.449 42.059 -0.057 0.000 0.890 224 L HN 0.374 nan 8.230 nan 0.000 0.433 225 K N -0.920 119.428 120.400 -0.087 0.000 2.097 225 K HA -0.161 4.152 4.320 -0.012 0.000 0.206 225 K C 2.026 178.603 176.600 -0.038 0.000 1.049 225 K CA 1.131 57.387 56.287 -0.053 0.000 0.933 225 K CB -0.269 32.199 32.500 -0.054 0.000 0.717 225 K HN 0.130 nan 8.250 nan 0.000 0.442 226 F N 1.760 121.441 119.950 -0.448 0.000 2.161 226 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 226 F C 2.013 177.595 175.800 -0.364 0.000 1.089 226 F CA 1.113 58.657 58.000 -0.760 0.000 1.282 226 F CB -0.569 37.530 39.000 -1.503 0.000 1.010 226 F HN -0.050 nan 8.300 nan 0.000 0.485 227 R N 0.167 120.707 120.500 0.067 0.000 2.339 227 R HA -0.029 4.303 4.340 -0.012 0.000 0.199 227 R C 1.466 177.852 176.300 0.142 0.000 1.018 227 R CA 0.408 56.664 56.100 0.261 0.000 1.036 227 R CB -0.180 30.249 30.300 0.216 0.000 0.899 227 R HN 0.270 nan 8.270 nan 0.000 0.473 228 K N 0.047 120.483 120.400 0.061 0.000 2.367 228 K HA 0.100 4.413 4.320 -0.012 0.000 0.194 228 K C -0.019 176.580 176.600 -0.001 0.000 1.027 228 K CA -0.051 56.247 56.287 0.017 0.000 1.075 228 K CB 0.375 32.865 32.500 -0.017 0.000 0.845 228 K HN -0.044 nan 8.250 nan 0.000 0.529 229 L N 1.451 122.685 121.223 0.018 0.000 2.472 229 L HA 0.092 4.425 4.340 -0.012 0.000 0.260 229 L C 0.038 176.891 176.870 -0.027 0.000 1.209 229 L CA 0.405 55.243 54.840 -0.003 0.000 0.817 229 L CB 0.267 42.356 42.059 0.049 0.000 1.106 229 L HN 0.050 nan 8.230 nan 0.000 0.479 230 N N 0.170 118.844 118.700 -0.045 0.000 2.269 230 N HA 0.288 5.021 4.740 -0.012 0.000 0.304 230 N C 0.043 175.535 175.510 -0.030 0.000 1.072 230 N CA -0.634 52.391 53.050 -0.042 0.000 0.802 230 N CB 1.485 39.977 38.487 0.009 0.000 1.348 230 N HN 0.336 nan 8.380 nan 0.000 0.484 231 F N 0.536 120.520 119.950 0.057 0.000 2.206 231 F HA -0.053 4.445 4.527 -0.047 0.000 0.298 231 F C 1.645 177.449 175.800 0.007 0.000 1.090 231 F CA 0.383 58.404 58.000 0.035 0.000 1.323 231 F CB -0.235 38.790 39.000 0.040 0.000 1.028 231 F HN 0.503 nan 8.300 nan 0.000 0.492 232 N N 0.794 119.611 118.700 0.195 0.000 2.424 232 N HA 0.174 4.907 4.740 -0.012 0.000 0.257 232 N C 0.421 175.965 175.510 0.056 0.000 1.250 232 N CA 0.227 53.338 53.050 0.102 0.000 0.946 232 N CB 0.835 39.372 38.487 0.084 0.000 1.175 232 N HN 0.097 nan 8.380 nan 0.000 0.477 233 G N -0.503 108.318 108.800 0.034 0.000 2.537 233 G HA2 0.101 4.054 3.960 -0.012 0.000 0.273 233 G HA3 0.101 4.054 3.960 -0.012 0.000 0.273 233 G C -0.326 174.581 174.900 0.011 0.000 1.189 233 G CA -0.548 44.560 45.100 0.014 0.000 0.881 233 G HN 0.755 nan 8.290 nan 0.000 0.535 234 E N -0.562 119.639 120.200 0.002 0.000 2.413 234 E HA 0.334 4.676 4.350 -0.012 0.000 0.263 234 E C 1.350 177.952 176.600 0.002 0.000 1.015 234 E CA 0.978 57.377 56.400 -0.001 0.000 0.916 234 E CB 0.174 29.870 29.700 -0.007 0.000 0.947 234 E HN 1.004 nan 8.360 nan 0.000 0.440 235 G N 3.272 112.074 108.800 0.004 0.000 2.176 235 G HA2 -0.275 3.677 3.960 -0.012 0.000 0.253 235 G HA3 -0.275 3.677 3.960 -0.012 0.000 0.253 235 G C -0.115 174.790 174.900 0.008 0.000 0.979 235 G CA 0.471 45.573 45.100 0.004 0.000 0.641 235 G HN 0.581 nan 8.290 nan 0.000 0.530 236 E N 0.661 120.869 120.200 0.013 0.000 2.232 236 E HA 0.529 4.872 4.350 -0.012 0.000 0.264 236 E C -2.503 174.111 176.600 0.023 0.000 0.973 236 E CA -2.227 54.184 56.400 0.017 0.000 0.849 236 E CB 0.976 30.689 29.700 0.021 0.000 1.198 236 E HN 0.100 nan 8.360 nan 0.000 0.407 237 P HA -0.058 nan 4.420 nan 0.000 0.264 237 P C -0.794 176.533 177.300 0.045 0.000 1.193 237 P CA 0.258 63.377 63.100 0.031 0.000 0.763 237 P CB 0.375 32.092 31.700 0.029 0.000 0.810 238 E N 2.128 122.354 120.200 0.044 0.000 2.344 238 E HA 0.019 4.362 4.350 -0.012 0.000 0.270 238 E C -0.375 176.273 176.600 0.081 0.000 1.021 238 E CA -0.111 56.323 56.400 0.056 0.000 0.887 238 E CB 0.364 30.090 29.700 0.043 0.000 0.997 238 E HN 0.371 nan 8.360 nan 0.000 0.429 239 E N 5.447 125.715 120.200 0.114 0.000 2.235 239 E HA 0.196 4.539 4.350 -0.012 0.000 0.252 239 E C -0.946 175.756 176.600 0.171 0.000 0.886 239 E CA -0.586 55.925 56.400 0.185 0.000 0.767 239 E CB 0.729 30.591 29.700 0.270 0.000 1.205 239 E HN 0.528 nan 8.360 nan 0.000 0.421 240 L N 4.379 125.674 121.223 0.120 0.000 2.453 240 L HA 0.170 4.503 4.340 -0.012 0.000 0.272 240 L C 0.890 177.663 176.870 -0.161 0.000 1.182 240 L CA 0.248 55.105 54.840 0.029 0.000 0.858 240 L CB 0.490 42.590 42.059 0.068 0.000 1.120 240 L HN 0.590 nan 8.230 nan 0.000 0.474 241 M N 6.290 125.640 119.600 -0.417 0.000 2.821 241 M HA 0.302 4.774 4.480 -0.012 0.000 0.305 241 M C -0.800 175.297 176.300 -0.338 0.000 1.466 241 M CA -0.312 54.355 55.300 -1.055 0.000 1.526 241 M CB -0.176 31.963 32.600 -0.769 0.000 1.321 241 M HN 0.470 nan 8.290 nan 0.000 0.492 242 V N 0.981 120.725 119.914 -0.283 0.000 3.007 242 V HA 0.554 4.667 4.120 -0.012 0.000 0.311 242 V C -0.329 175.741 176.094 -0.039 0.000 1.120 242 V CA -0.898 61.369 62.300 -0.055 0.000 0.980 242 V CB 1.933 33.850 31.823 0.156 0.000 1.033 242 V HN 0.742 nan 8.190 nan 0.000 0.429 243 D N 2.478 122.853 120.400 -0.041 0.000 2.689 243 D HA -0.157 4.476 4.640 -0.012 0.000 0.237 243 D C 0.200 176.236 176.300 -0.441 0.000 1.148 243 D CA 1.339 55.306 54.000 -0.056 0.000 0.656 243 D CB -0.821 39.953 40.800 -0.043 0.000 1.050 243 D HN 1.062 nan 8.370 nan 0.000 0.426 244 N N 0.390 118.776 118.700 -0.523 0.000 3.052 244 N HA 0.056 4.789 4.740 -0.012 0.000 0.302 244 N C -0.059 175.114 175.510 -0.562 0.000 1.332 244 N CA -0.570 51.786 53.050 -1.156 0.000 1.129 244 N CB -0.408 37.708 38.487 -0.619 0.000 1.436 244 N HN 0.449 nan 8.380 nan 0.000 0.536 245 W N -0.398 120.731 121.300 -0.286 0.000 2.761 245 W HA 0.550 5.202 4.660 -0.013 0.000 0.340 245 W C -0.572 176.089 176.519 0.237 0.000 1.072 245 W CA -1.073 56.339 57.345 0.112 0.000 1.215 245 W CB 0.833 30.345 29.460 0.088 0.000 1.420 245 W HN -0.128 nan 8.180 nan 0.000 0.519 246 R N 3.248 124.040 120.500 0.488 0.000 2.428 246 R HA 0.436 4.768 4.340 -0.012 0.000 0.294 246 R C -2.259 174.229 176.300 0.313 0.000 1.000 246 R CA -1.586 54.670 56.100 0.261 0.000 0.960 246 R CB 1.321 31.746 30.300 0.208 0.000 1.076 246 R HN 0.109 nan 8.270 nan 0.000 0.475 247 P HA 0.019 nan 4.420 nan 0.000 0.269 247 P C -0.999 176.345 177.300 0.073 0.000 1.215 247 P CA -0.129 63.105 63.100 0.223 0.000 0.780 247 P CB 0.644 32.407 31.700 0.105 0.000 0.898 248 A N 2.861 125.706 122.820 0.042 0.000 2.561 248 A HA 0.101 4.414 4.320 -0.012 0.000 0.234 248 A C 0.329 177.889 177.584 -0.040 0.000 1.055 248 A CA 0.352 52.366 52.037 -0.039 0.000 0.756 248 A CB -0.396 18.576 19.000 -0.047 0.000 0.986 248 A HN 0.444 nan 8.150 nan 0.000 0.505 249 Q N 0.822 120.586 119.800 -0.061 0.000 2.297 249 Q HA 0.501 4.834 4.340 -0.012 0.000 0.269 249 Q C -2.584 173.384 176.000 -0.053 0.000 1.051 249 Q CA -2.082 53.695 55.803 -0.043 0.000 0.869 249 Q CB 0.444 29.170 28.738 -0.020 0.000 1.346 249 Q HN 0.482 nan 8.270 nan 0.000 0.457 250 P HA 0.022 nan 4.420 nan 0.000 0.267 250 P C 0.469 177.745 177.300 -0.039 0.000 1.205 250 P CA -0.158 62.919 63.100 -0.038 0.000 0.765 250 P CB 0.517 32.202 31.700 -0.025 0.000 0.828 251 L N 3.757 124.946 121.223 -0.057 0.000 2.156 251 L HA -0.041 4.291 4.340 -0.012 0.000 0.208 251 L C 0.597 177.457 176.870 -0.016 0.000 1.095 251 L CA 1.296 56.099 54.840 -0.063 0.000 0.770 251 L CB -1.024 40.978 42.059 -0.095 0.000 0.914 251 L HN 0.397 nan 8.230 nan 0.000 0.439 252 K N 1.255 121.647 120.400 -0.013 0.000 3.257 252 K HA -0.320 3.992 4.320 -0.012 0.000 0.270 252 K C 0.744 177.351 176.600 0.012 0.000 0.984 252 K CA 0.664 56.952 56.287 0.003 0.000 0.739 252 K CB -1.965 30.543 32.500 0.014 0.000 1.351 252 K HN 0.833 nan 8.250 nan 0.000 0.463 253 N N -2.396 116.308 118.700 0.006 0.000 2.849 253 N HA -0.286 4.447 4.740 -0.012 0.000 0.200 253 N C -0.150 175.375 175.510 0.024 0.000 1.129 253 N CA 1.236 54.294 53.050 0.014 0.000 1.320 253 N CB -0.859 37.640 38.487 0.019 0.000 0.945 253 N HN 0.399 nan 8.380 nan 0.000 0.554 254 R N 1.834 122.356 120.500 0.038 0.000 2.767 254 R HA -0.029 4.304 4.340 -0.012 0.000 0.264 254 R C 0.332 176.660 176.300 0.047 0.000 0.987 254 R CA 1.116 57.255 56.100 0.065 0.000 1.114 254 R CB 0.099 30.463 30.300 0.107 0.000 0.976 254 R HN 0.502 nan 8.270 nan 0.000 0.437 255 Q N 1.861 121.703 119.800 0.071 0.000 2.340 255 Q HA 0.356 4.689 4.340 -0.012 0.000 0.268 255 Q C -1.235 174.822 176.000 0.096 0.000 1.031 255 Q CA -0.612 55.226 55.803 0.058 0.000 0.804 255 Q CB 1.307 30.076 28.738 0.052 0.000 1.286 255 Q HN 0.498 nan 8.270 nan 0.000 0.448 256 I N 4.071 124.676 120.570 0.059 0.000 2.315 256 I HA 0.302 4.465 4.170 -0.012 0.000 0.291 256 I C -0.376 175.812 176.117 0.118 0.000 1.006 256 I CA -0.408 60.955 61.300 0.105 0.000 1.265 256 I CB 1.199 39.202 38.000 0.005 0.000 1.387 256 I HN 0.452 nan 8.210 nan 0.000 0.475 257 K N 5.214 125.711 120.400 0.162 0.000 2.118 257 K HA 0.844 5.157 4.320 -0.012 0.000 0.254 257 K C -0.623 176.048 176.600 0.119 0.000 0.961 257 K CA -0.741 55.602 56.287 0.093 0.000 0.876 257 K CB 1.974 34.499 32.500 0.042 0.000 1.077 257 K HN 0.619 nan 8.250 nan 0.000 0.440 258 A N 0.478 123.275 122.820 -0.038 0.000 2.355 258 A HA 0.337 4.649 4.320 -0.012 0.000 0.324 258 A C 0.480 177.836 177.584 -0.380 0.000 1.117 258 A CA -0.703 51.177 52.037 -0.262 0.000 0.785 258 A CB 1.214 19.906 19.000 -0.513 0.000 1.254 258 A HN 0.759 nan 8.150 nan 0.000 0.453 259 S N 0.235 115.628 115.700 -0.512 0.000 2.575 259 S HA 0.407 4.870 4.470 -0.012 0.000 0.215 259 S C 0.134 174.778 174.600 0.073 0.000 0.966 259 S CA 0.366 58.323 58.200 -0.404 0.000 0.911 259 S CB -0.883 61.773 63.200 -0.906 0.000 0.780 259 S HN 1.303 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.963 119.950 0.021 0.000 2.286 260 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 260 F CA 0.000 58.005 58.000 0.008 0.000 1.383 260 F CB 0.000 38.904 39.000 -0.161 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574