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 1ai1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAS LVVSLGQRAT IScRASSYGK SFMHWYQQKP GQPPKVLIYI DATA SEQUENCE ASNLESGVPA RFSGSGSRTD FTLTIDPVEA DDAATYYcQQ NNEDPPTFGA DATA SEQUENCE GTKLEMRRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N 0.771 121.340 120.570 -0.001 0.000 2.396 2 I HA 0.158 4.329 4.170 0.002 0.000 0.289 2 I C 0.249 176.367 176.117 0.003 0.000 1.056 2 I CA -0.325 60.977 61.300 0.002 0.000 1.365 2 I CB 1.256 39.254 38.000 -0.004 0.000 1.407 2 I HN 0.174 nan 8.210 nan 0.000 0.509 3 V N 7.612 127.534 119.914 0.015 0.000 2.432 3 V HA 0.369 4.490 4.120 0.002 0.000 0.275 3 V C 0.264 176.373 176.094 0.026 0.000 1.043 3 V CA -0.599 61.714 62.300 0.022 0.000 0.925 3 V CB 1.264 33.103 31.823 0.028 0.000 0.985 3 V HN 0.521 nan 8.190 nan 0.000 0.466 4 M N 3.983 123.599 119.600 0.026 0.000 2.180 4 M HA 0.397 4.878 4.480 0.002 0.000 0.350 4 M C -0.184 176.148 176.300 0.053 0.000 1.125 4 M CA -0.075 55.239 55.300 0.024 0.000 1.031 4 M CB 1.192 33.782 32.600 -0.017 0.000 1.623 4 M HN 0.485 nan 8.290 nan 0.000 0.451 5 T N 3.852 118.445 114.554 0.065 0.000 2.786 5 T HA 0.435 4.786 4.350 0.002 0.000 0.283 5 T C -0.056 174.703 174.700 0.098 0.000 0.992 5 T CA -0.527 61.620 62.100 0.077 0.000 0.954 5 T CB 1.393 70.302 68.868 0.068 0.000 0.934 5 T HN 0.517 nan 8.240 nan 0.000 0.440 6 Q N 1.526 121.393 119.800 0.111 0.000 2.214 6 Q HA 0.720 5.061 4.340 0.002 0.000 0.251 6 Q C -0.498 175.575 176.000 0.122 0.000 0.936 6 Q CA -0.691 55.197 55.803 0.143 0.000 0.894 6 Q CB 1.823 30.660 28.738 0.165 0.000 1.252 6 Q HN 0.578 nan 8.270 nan 0.000 0.448 7 S N 1.532 117.312 115.700 0.132 0.000 2.543 7 S HA 0.512 4.983 4.470 0.002 0.000 0.271 7 S C -2.703 171.951 174.600 0.089 0.000 1.148 7 S CA -1.247 57.010 58.200 0.095 0.000 0.914 7 S CB 1.378 64.626 63.200 0.080 0.000 1.096 7 S HN 0.372 nan 8.310 nan 0.000 0.471 8 P HA 0.321 nan 4.420 nan 0.000 0.275 8 P C 0.251 177.588 177.300 0.062 0.000 1.266 8 P CA -0.341 62.791 63.100 0.053 0.000 0.793 8 P CB 0.750 32.472 31.700 0.037 0.000 1.074 9 A N 0.469 123.321 122.820 0.053 0.000 2.119 9 A HA 0.164 4.485 4.320 0.002 0.000 0.216 9 A C 0.749 178.363 177.584 0.050 0.000 1.152 9 A CA 1.187 53.256 52.037 0.053 0.000 0.708 9 A CB -0.669 18.359 19.000 0.046 0.000 0.805 9 A HN 0.740 nan 8.150 nan 0.000 0.460 10 S N -1.473 114.255 115.700 0.047 0.000 2.614 10 S HA 0.557 5.028 4.470 0.002 0.000 0.280 10 S C -1.444 173.183 174.600 0.045 0.000 1.111 10 S CA -0.602 57.629 58.200 0.051 0.000 0.847 10 S CB 0.726 63.954 63.200 0.047 0.000 1.079 10 S HN 1.229 nan 8.310 nan 0.000 0.452 11 L N -1.366 119.888 121.223 0.051 0.000 2.622 11 L HA 0.913 5.254 4.340 0.002 0.000 0.258 11 L C -1.300 175.604 176.870 0.056 0.000 0.996 11 L CA -1.086 53.779 54.840 0.042 0.000 0.858 11 L CB 0.657 42.730 42.059 0.024 0.000 1.449 11 L HN 0.615 nan 8.230 nan 0.000 0.411 12 V N 1.527 121.475 119.914 0.057 0.000 2.326 12 V HA 0.737 4.858 4.120 0.002 0.000 0.281 12 V C -0.144 175.979 176.094 0.049 0.000 1.015 12 V CA -0.613 61.734 62.300 0.077 0.000 0.823 12 V CB 1.415 33.299 31.823 0.102 0.000 1.009 12 V HN 0.707 nan 8.190 nan 0.000 0.436 13 V N 4.217 124.150 119.914 0.033 0.000 2.581 13 V HA 0.636 4.757 4.120 0.002 0.000 0.303 13 V C 0.293 176.384 176.094 -0.004 0.000 1.041 13 V CA 0.001 62.303 62.300 0.004 0.000 0.907 13 V CB 2.451 34.262 31.823 -0.021 0.000 0.994 13 V HN 0.859 nan 8.190 nan 0.000 0.442 14 S N 4.787 120.478 115.700 -0.015 0.000 2.562 14 S HA 0.558 5.029 4.470 0.002 0.000 0.275 14 S C -0.213 174.360 174.600 -0.046 0.000 1.281 14 S CA -0.505 57.676 58.200 -0.031 0.000 1.045 14 S CB 0.565 63.752 63.200 -0.022 0.000 0.962 14 S HN 0.653 nan 8.310 nan 0.000 0.503 15 L N 3.792 124.979 121.223 -0.059 0.000 2.593 15 L HA 0.134 4.475 4.340 0.002 0.000 0.287 15 L C 1.712 178.550 176.870 -0.054 0.000 1.243 15 L CA 1.503 56.307 54.840 -0.060 0.000 0.890 15 L CB -0.069 41.951 42.059 -0.066 0.000 1.134 15 L HN 1.076 nan 8.230 nan 0.000 0.502 16 G N 0.754 109.518 108.800 -0.060 0.000 2.320 16 G HA2 -0.243 3.718 3.960 0.002 0.000 0.242 16 G HA3 -0.243 3.718 3.960 0.002 0.000 0.242 16 G C 0.542 175.404 174.900 -0.063 0.000 1.033 16 G CA -0.106 44.958 45.100 -0.059 0.000 0.620 16 G HN 0.508 nan 8.290 nan 0.000 0.517 17 Q N 0.683 120.448 119.800 -0.059 0.000 2.527 17 Q HA 0.570 4.911 4.340 0.002 0.000 0.189 17 Q C 0.998 176.952 176.000 -0.077 0.000 1.116 17 Q CA 0.497 56.265 55.803 -0.058 0.000 1.169 17 Q CB 0.229 28.940 28.738 -0.045 0.000 1.211 17 Q HN 0.907 nan 8.270 nan 0.000 0.649 18 R N -1.620 118.834 120.500 -0.076 0.000 2.740 18 R HA 0.835 5.177 4.340 0.002 0.000 0.282 18 R C -1.457 174.787 176.300 -0.094 0.000 0.969 18 R CA -0.758 55.283 56.100 -0.098 0.000 0.918 18 R CB 1.574 31.818 30.300 -0.093 0.000 1.175 18 R HN 0.469 nan 8.270 nan 0.000 0.464 19 A N 1.362 124.108 122.820 -0.123 0.000 2.356 19 A HA 0.609 4.930 4.320 0.002 0.000 0.310 19 A C -0.984 176.515 177.584 -0.142 0.000 1.075 19 A CA -0.798 51.167 52.037 -0.119 0.000 0.746 19 A CB 2.017 20.935 19.000 -0.136 0.000 1.221 19 A HN 0.707 nan 8.150 nan 0.000 0.443 20 T N 3.407 117.894 114.554 -0.112 0.000 2.977 20 T HA 0.450 4.801 4.350 0.002 0.000 0.346 20 T C -0.296 174.349 174.700 -0.092 0.000 1.140 20 T CA 0.146 62.180 62.100 -0.111 0.000 1.040 20 T CB -0.325 68.500 68.868 -0.071 0.000 1.046 20 T HN 0.475 nan 8.240 nan 0.000 0.494 21 I N 2.914 123.398 120.570 -0.144 0.000 2.488 21 I HA 0.554 4.725 4.170 0.002 0.000 0.299 21 I C 0.583 176.709 176.117 0.016 0.000 0.984 21 I CA -0.380 60.878 61.300 -0.069 0.000 1.250 21 I CB 1.535 39.453 38.000 -0.136 0.000 1.389 21 I HN 0.548 nan 8.210 nan 0.000 0.488 22 S N 4.981 120.788 115.700 0.177 0.000 2.570 22 S HA 0.662 5.133 4.470 0.002 0.000 0.286 22 S C -1.135 173.707 174.600 0.404 0.000 1.099 22 S CA -0.709 57.663 58.200 0.286 0.000 0.913 22 S CB 1.936 65.232 63.200 0.160 0.000 1.085 22 S HN 0.789 nan 8.310 nan 0.000 0.480 23 c N 3.155 122.031 118.600 0.460 0.000 2.481 23 c HA 0.810 5.381 4.570 0.002 0.000 0.324 23 c C -0.542 173.717 174.090 0.281 0.000 1.170 23 c CA -0.365 56.138 56.329 0.289 0.000 1.361 23 c CB 0.630 43.178 42.510 0.062 0.000 1.977 23 c HN 1.134 nan 8.230 nan 0.000 0.459 24 R N 3.990 124.603 120.500 0.188 0.000 2.670 24 R HA 0.806 5.147 4.340 0.002 0.000 0.289 24 R C -0.733 175.649 176.300 0.138 0.000 0.965 24 R CA -0.194 56.012 56.100 0.177 0.000 0.899 24 R CB 1.784 32.152 30.300 0.113 0.000 1.173 24 R HN 0.914 nan 8.270 nan 0.000 0.456 25 A N 1.470 124.384 122.820 0.157 0.000 2.337 25 A HA 0.303 4.624 4.320 0.002 0.000 0.329 25 A C 0.613 178.242 177.584 0.075 0.000 1.146 25 A CA -0.572 51.527 52.037 0.103 0.000 0.800 25 A CB 1.439 20.516 19.000 0.128 0.000 1.220 25 A HN 0.921 nan 8.150 nan 0.000 0.472 26 S N 0.571 116.301 115.700 0.050 0.000 2.547 26 S HA 0.200 4.672 4.470 0.002 0.000 0.235 26 S C 0.616 175.237 174.600 0.035 0.000 0.980 26 S CA 0.660 58.883 58.200 0.038 0.000 0.941 26 S CB -0.873 62.344 63.200 0.028 0.000 0.763 26 S HN 2.178 nan 8.310 nan 0.000 0.532 27 S N -1.822 113.992 115.700 0.189 0.000 2.686 27 S HA 0.409 4.880 4.470 0.002 0.000 0.273 27 S C -0.640 174.095 174.600 0.226 0.000 1.060 27 S CA -0.869 57.377 58.200 0.077 0.000 0.845 27 S CB -0.683 62.519 63.200 0.002 0.000 1.086 27 S HN 0.374 nan 8.310 nan 0.000 0.461 28 Y N 0.459 120.875 120.300 0.193 0.000 3.515 28 Y HA -0.163 4.388 4.550 0.002 0.000 0.214 28 Y C 1.817 177.800 175.900 0.138 0.000 1.166 28 Y CA 1.840 60.044 58.100 0.172 0.000 1.435 28 Y CB -1.927 36.664 38.460 0.217 0.000 1.414 28 Y HN 2.273 nan 8.280 nan 0.000 0.608 29 G N -1.127 107.770 108.800 0.162 0.000 2.168 29 G HA2 -0.333 3.628 3.960 0.002 0.000 0.263 29 G HA3 -0.333 3.628 3.960 0.002 0.000 0.263 29 G C 0.327 175.252 174.900 0.042 0.000 0.977 29 G CA 0.673 45.828 45.100 0.092 0.000 0.659 29 G HN 0.548 nan 8.290 nan 0.000 0.533 30 K N -0.645 119.760 120.400 0.008 0.000 2.378 30 K HA 0.708 5.029 4.320 0.002 0.000 0.244 30 K C -0.747 175.688 176.600 -0.276 0.000 1.039 30 K CA -0.770 55.399 56.287 -0.196 0.000 0.863 30 K CB 1.700 33.965 32.500 -0.391 0.000 1.326 30 K HN 0.034 nan 8.250 nan 0.000 0.460 31 S N 1.086 116.600 115.700 -0.310 0.000 2.438 31 S HA 0.385 4.856 4.470 0.002 0.000 0.316 31 S C -0.994 173.360 174.600 -0.411 0.000 1.084 31 S CA -0.666 57.441 58.200 -0.155 0.000 1.107 31 S CB -0.058 63.252 63.200 0.183 0.000 0.981 31 S HN 0.325 nan 8.310 nan 0.000 0.466 32 F N 4.335 124.240 119.950 -0.076 0.000 2.541 32 F HA 0.430 4.958 4.527 0.002 0.000 0.351 32 F C 0.173 175.696 175.800 -0.461 0.000 1.209 32 F CA -0.754 57.144 58.000 -0.170 0.000 1.277 32 F CB -0.202 38.775 39.000 -0.039 0.000 1.632 32 F HN 0.448 nan 8.300 nan 0.000 0.619 33 M N 1.192 120.422 119.600 -0.616 0.000 2.371 33 M HA 0.562 5.043 4.480 0.002 0.000 0.287 33 M C -1.694 174.105 176.300 -0.835 0.000 1.149 33 M CA -0.484 54.306 55.300 -0.849 0.000 0.929 33 M CB 1.782 33.800 32.600 -0.969 0.000 1.683 33 M HN 0.119 nan 8.290 nan 0.000 0.470 34 H N 0.284 119.202 119.070 -0.253 0.000 2.864 34 H HA 0.633 5.190 4.556 0.002 0.000 0.354 34 H C -1.640 173.497 175.328 -0.319 0.000 1.208 34 H CA -0.540 55.401 56.048 -0.177 0.000 1.191 34 H CB 1.199 30.888 29.762 -0.122 0.000 1.889 34 H HN 0.865 nan 8.280 nan 0.000 0.574 35 W N 0.620 121.909 121.300 -0.019 0.000 2.683 35 W HA 0.410 5.071 4.660 0.002 0.000 0.329 35 W C -1.071 175.371 176.519 -0.128 0.000 1.037 35 W CA -0.447 56.927 57.345 0.047 0.000 1.232 35 W CB 1.075 30.578 29.460 0.071 0.000 1.390 35 W HN 0.373 nan 8.180 nan 0.000 0.465 36 Y N 1.059 121.614 120.300 0.425 0.000 2.602 36 Y HA 0.533 5.084 4.550 0.002 0.000 0.330 36 Y C 0.063 176.108 175.900 0.241 0.000 1.114 36 Y CA -1.277 57.003 58.100 0.301 0.000 1.182 36 Y CB 1.881 40.532 38.460 0.319 0.000 1.305 36 Y HN 0.329 nan 8.280 nan 0.000 0.502 37 Q N 1.428 121.355 119.800 0.212 0.000 2.372 37 Q HA 0.406 4.747 4.340 0.002 0.000 0.273 37 Q C -1.797 174.183 176.000 -0.032 0.000 1.078 37 Q CA -0.943 54.777 55.803 -0.138 0.000 0.806 37 Q CB 2.287 30.846 28.738 -0.297 0.000 1.332 37 Q HN 0.764 nan 8.270 nan 0.000 0.435 38 Q N 3.541 123.279 119.800 -0.103 0.000 2.414 38 Q HA 0.337 4.678 4.340 0.002 0.000 0.256 38 Q C -1.360 174.613 176.000 -0.045 0.000 0.974 38 Q CA -0.448 55.356 55.803 0.001 0.000 0.723 38 Q CB 1.258 30.076 28.738 0.133 0.000 1.281 38 Q HN 0.546 nan 8.270 nan 0.000 0.470 39 K N 3.218 123.591 120.400 -0.045 0.000 2.180 39 K HA 0.287 4.608 4.320 0.002 0.000 0.251 39 K C -2.224 174.371 176.600 -0.009 0.000 1.014 39 K CA -1.474 54.793 56.287 -0.033 0.000 0.913 39 K CB 0.312 32.797 32.500 -0.025 0.000 1.008 39 K HN 0.471 nan 8.250 nan 0.000 0.490 40 P HA -0.056 nan 4.420 nan 0.000 0.268 40 P C -0.028 177.274 177.300 0.004 0.000 1.204 40 P CA 0.330 63.436 63.100 0.010 0.000 0.768 40 P CB 0.376 32.085 31.700 0.016 0.000 0.842 41 G N 1.650 110.453 108.800 0.004 0.000 2.367 41 G HA2 -0.192 3.769 3.960 0.002 0.000 0.295 41 G HA3 -0.192 3.769 3.960 0.002 0.000 0.295 41 G C -0.305 174.592 174.900 -0.005 0.000 1.019 41 G CA 0.417 45.516 45.100 -0.002 0.000 1.224 41 G HN 0.842 nan 8.290 nan 0.000 0.510 42 Q N -0.129 119.667 119.800 -0.006 0.000 2.468 42 Q HA 0.530 4.871 4.340 0.002 0.000 0.263 42 Q C -2.737 173.259 176.000 -0.007 0.000 0.979 42 Q CA -1.264 54.536 55.803 -0.006 0.000 0.932 42 Q CB 2.654 31.390 28.738 -0.004 0.000 1.462 42 Q HN 0.221 nan 8.270 nan 0.000 0.403 43 P HA 0.287 nan 4.420 nan 0.000 0.274 43 P C -2.538 174.771 177.300 0.014 0.000 1.237 43 P CA -1.169 61.922 63.100 -0.015 0.000 0.793 43 P CB 0.103 31.795 31.700 -0.013 0.000 0.977 44 P HA 0.118 nan 4.420 nan 0.000 0.271 44 P C -0.396 177.005 177.300 0.168 0.000 1.233 44 P CA 0.168 63.338 63.100 0.117 0.000 0.789 44 P CB 0.291 32.064 31.700 0.122 0.000 0.951 45 K N -0.611 119.907 120.400 0.197 0.000 2.426 45 K HA 0.524 4.845 4.320 0.002 0.000 0.251 45 K C -1.128 175.549 176.600 0.128 0.000 0.941 45 K CA -1.053 55.318 56.287 0.139 0.000 0.808 45 K CB 1.356 33.884 32.500 0.046 0.000 1.265 45 K HN 0.080 nan 8.250 nan 0.000 0.432 46 V N 3.518 123.448 119.914 0.026 0.000 2.637 46 V HA 0.053 4.174 4.120 0.002 0.000 0.296 46 V C 1.132 177.169 176.094 -0.096 0.000 1.046 46 V CA -0.243 61.942 62.300 -0.192 0.000 1.066 46 V CB 0.406 32.114 31.823 -0.191 0.000 0.968 46 V HN 0.816 nan 8.190 nan 0.000 0.483 47 L N 3.498 124.665 121.223 -0.093 0.000 2.515 47 L HA 0.475 4.816 4.340 0.002 0.000 0.202 47 L C 0.298 177.182 176.870 0.023 0.000 1.056 47 L CA 0.616 55.409 54.840 -0.078 0.000 0.847 47 L CB 0.498 42.458 42.059 -0.165 0.000 1.131 47 L HN 0.467 nan 8.230 nan 0.000 0.484 48 I N -0.578 120.055 120.570 0.104 0.000 2.619 48 I HA 0.246 4.417 4.170 0.002 0.000 0.292 48 I C -1.424 174.838 176.117 0.242 0.000 1.100 48 I CA -0.846 60.546 61.300 0.154 0.000 1.043 48 I CB 2.434 40.543 38.000 0.181 0.000 1.239 48 I HN -0.045 nan 8.210 nan 0.000 0.420 49 Y N 3.808 124.169 120.300 0.102 0.000 2.570 49 Y HA 0.730 5.281 4.550 0.002 0.000 0.345 49 Y C 0.359 176.368 175.900 0.182 0.000 1.014 49 Y CA -1.842 56.372 58.100 0.189 0.000 1.063 49 Y CB 0.804 39.298 38.460 0.057 0.000 1.272 49 Y HN 0.491 nan 8.280 nan 0.000 0.477 50 I N 1.540 122.327 120.570 0.362 0.000 6.822 50 I HA -0.371 3.800 4.170 0.002 0.000 0.126 50 I C 1.119 177.185 176.117 -0.086 0.000 1.756 50 I CA 0.990 62.294 61.300 0.006 0.000 2.250 50 I CB -1.512 36.477 38.000 -0.018 0.000 3.407 50 I HN 1.216 nan 8.210 nan 0.000 0.229 51 A N 0.363 123.162 122.820 -0.035 0.000 2.070 51 A HA -0.407 3.914 4.320 0.002 0.000 0.231 51 A C 1.610 179.270 177.584 0.126 0.000 0.501 51 A CA 2.491 54.583 52.037 0.091 0.000 1.119 51 A CB -1.841 17.259 19.000 0.167 0.000 1.430 51 A HN 1.422 nan 8.150 nan 0.000 0.706 52 S N -1.015 114.686 115.700 0.002 0.000 2.649 52 S HA 0.301 4.772 4.470 0.002 0.000 0.246 52 S C 0.118 174.653 174.600 -0.109 0.000 1.057 52 S CA 0.365 58.554 58.200 -0.018 0.000 1.051 52 S CB -0.250 62.942 63.200 -0.013 0.000 1.018 52 S HN 0.695 nan 8.310 nan 0.000 0.569 53 N N 1.469 120.009 118.700 -0.266 0.000 2.530 53 N HA 0.512 5.253 4.740 0.002 0.000 0.273 53 N C -1.194 174.084 175.510 -0.386 0.000 1.173 53 N CA -0.258 52.526 53.050 -0.442 0.000 0.967 53 N CB 0.778 38.706 38.487 -0.931 0.000 1.109 53 N HN 0.215 nan 8.380 nan 0.000 0.453 54 L N 1.712 122.826 121.223 -0.182 0.000 2.295 54 L HA 0.277 4.618 4.340 0.002 0.000 0.285 54 L C 0.245 177.183 176.870 0.113 0.000 1.035 54 L CA -0.594 54.236 54.840 -0.017 0.000 0.806 54 L CB 1.226 43.301 42.059 0.026 0.000 1.214 54 L HN 0.531 nan 8.230 nan 0.000 0.426 55 E N 2.223 122.541 120.200 0.197 0.000 2.390 55 E HA 0.130 4.481 4.350 0.002 0.000 0.261 55 E C -0.196 176.480 176.600 0.126 0.000 1.076 55 E CA 0.039 56.582 56.400 0.238 0.000 0.905 55 E CB 1.132 30.915 29.700 0.137 0.000 0.984 55 E HN 0.473 nan 8.360 nan 0.000 0.427 56 S N 2.054 117.815 115.700 0.102 0.000 2.573 56 S HA 0.397 4.868 4.470 0.002 0.000 0.277 56 S C 1.179 175.810 174.600 0.052 0.000 1.346 56 S CA 0.697 58.938 58.200 0.068 0.000 1.034 56 S CB -0.013 63.217 63.200 0.050 0.000 0.879 56 S HN 1.065 nan 8.310 nan 0.000 0.528 57 G N 1.900 110.729 108.800 0.048 0.000 2.396 57 G HA2 -0.259 3.702 3.960 0.002 0.000 0.242 57 G HA3 -0.259 3.702 3.960 0.002 0.000 0.242 57 G C 0.200 175.136 174.900 0.059 0.000 1.069 57 G CA 0.187 45.313 45.100 0.045 0.000 0.633 57 G HN 1.200 nan 8.290 nan 0.000 0.517 58 V N 3.659 123.612 119.914 0.064 0.000 2.521 58 V HA 0.380 4.501 4.120 0.002 0.000 0.286 58 V C -1.030 175.157 176.094 0.155 0.000 1.034 58 V CA -0.805 61.549 62.300 0.089 0.000 1.045 58 V CB 0.985 32.834 31.823 0.042 0.000 0.974 58 V HN 0.244 nan 8.190 nan 0.000 0.480 59 P HA 0.090 nan 4.420 nan 0.000 0.269 59 P C 0.477 177.880 177.300 0.171 0.000 1.217 59 P CA -0.021 63.188 63.100 0.182 0.000 0.783 59 P CB 0.583 32.394 31.700 0.184 0.000 0.898 60 A N 2.806 125.667 122.820 0.069 0.000 2.209 60 A HA -0.136 4.185 4.320 0.002 0.000 0.212 60 A C 1.642 179.212 177.584 -0.023 0.000 1.158 60 A CA 0.713 52.770 52.037 0.033 0.000 0.742 60 A CB -0.807 18.198 19.000 0.008 0.000 0.790 60 A HN 0.618 nan 8.150 nan 0.000 0.472 61 R N -1.807 118.632 120.500 -0.102 0.000 2.313 61 R HA 0.167 4.508 4.340 0.002 0.000 0.199 61 R C -0.781 175.284 176.300 -0.392 0.000 0.958 61 R CA -0.052 55.898 56.100 -0.250 0.000 1.047 61 R CB -0.316 29.787 30.300 -0.329 0.000 0.955 61 R HN 0.318 nan 8.270 nan 0.000 0.481 62 F N 1.810 121.729 119.950 -0.051 0.000 2.422 62 F HA 0.384 4.912 4.527 0.002 0.000 0.333 62 F C 0.209 175.957 175.800 -0.087 0.000 1.095 62 F CA -0.380 57.574 58.000 -0.077 0.000 1.038 62 F CB 1.950 40.926 39.000 -0.040 0.000 1.156 62 F HN 0.044 nan 8.300 nan 0.000 0.483 63 S N 0.558 116.292 115.700 0.056 0.000 2.586 63 S HA 0.673 5.144 4.470 0.002 0.000 0.296 63 S C -0.800 173.757 174.600 -0.072 0.000 1.120 63 S CA -0.989 57.206 58.200 -0.008 0.000 0.927 63 S CB 0.796 63.979 63.200 -0.029 0.000 1.114 63 S HN 0.968 nan 8.310 nan 0.000 0.453 64 G N 0.789 109.556 108.800 -0.055 0.000 2.568 64 G HA2 0.899 4.860 3.960 0.002 0.000 0.313 64 G HA3 0.899 4.860 3.960 0.002 0.000 0.313 64 G C -0.488 174.440 174.900 0.046 0.000 1.227 64 G CA -0.399 44.670 45.100 -0.051 0.000 0.979 64 G HN 1.827 nan 8.290 nan 0.000 0.486 65 S N -1.931 113.838 115.700 0.115 0.000 2.661 65 S HA 0.905 5.376 4.470 0.002 0.000 0.268 65 S C -0.193 174.490 174.600 0.139 0.000 1.162 65 S CA 0.360 58.617 58.200 0.096 0.000 0.817 65 S CB 1.369 64.583 63.200 0.024 0.000 1.141 65 S HN 2.712 nan 8.310 nan 0.000 0.477 66 G N -0.126 108.688 108.800 0.023 0.000 2.381 66 G HA2 0.482 4.443 3.960 0.002 0.000 0.672 66 G HA3 0.482 4.443 3.960 0.002 0.000 0.672 66 G C -0.573 174.160 174.900 -0.278 0.000 1.324 66 G CA 0.299 45.290 45.100 -0.182 0.000 0.975 66 G HN 2.439 nan 8.290 nan 0.000 0.593 67 S N -1.102 114.221 115.700 -0.627 0.000 2.611 67 S HA 0.839 5.310 4.470 0.002 0.000 0.268 67 S C 0.821 175.147 174.600 -0.455 0.000 1.156 67 S CA 0.476 58.449 58.200 -0.378 0.000 0.817 67 S CB 1.903 65.016 63.200 -0.145 0.000 1.122 67 S HN 1.952 nan 8.310 nan 0.000 0.466 68 R N -0.135 120.315 120.500 -0.083 0.000 3.176 68 R HA -0.278 4.064 4.340 0.002 0.000 0.242 68 R C 1.353 177.684 176.300 0.051 0.000 0.813 68 R CA 2.803 58.905 56.100 0.003 0.000 1.271 68 R CB -2.415 27.856 30.300 -0.049 0.000 0.686 68 R HN 1.175 nan 8.270 nan 0.000 0.571 69 T N -2.720 111.768 114.554 -0.110 0.000 3.043 69 T HA 0.292 4.643 4.350 0.002 0.000 0.272 69 T C -0.470 174.160 174.700 -0.116 0.000 0.990 69 T CA -0.064 62.040 62.100 0.006 0.000 0.897 69 T CB 0.590 69.475 68.868 0.027 0.000 1.111 69 T HN 0.198 nan 8.240 nan 0.000 0.529 70 D N 0.745 120.858 120.400 -0.479 0.000 2.481 70 D HA 0.630 5.271 4.640 0.002 0.000 0.246 70 D C -1.453 174.454 176.300 -0.655 0.000 1.109 70 D CA -0.309 53.482 54.000 -0.347 0.000 0.845 70 D CB 1.070 41.752 40.800 -0.196 0.000 1.160 70 D HN 0.197 nan 8.370 nan 0.000 0.534 71 F N 0.670 120.689 119.950 0.114 0.000 2.563 71 F HA 0.612 5.140 4.527 0.002 0.000 0.316 71 F C 0.299 176.271 175.800 0.288 0.000 1.076 71 F CA -0.688 57.433 58.000 0.202 0.000 0.921 71 F CB 2.427 41.567 39.000 0.234 0.000 1.209 71 F HN -0.035 nan 8.300 nan 0.000 0.462 72 T N 3.276 118.064 114.554 0.391 0.000 2.916 72 T HA 0.565 4.916 4.350 0.002 0.000 0.298 72 T C -1.642 173.001 174.700 -0.095 0.000 1.031 72 T CA -0.509 61.691 62.100 0.166 0.000 0.993 72 T CB 1.887 70.782 68.868 0.045 0.000 1.045 72 T HN 0.463 nan 8.240 nan 0.000 0.454 73 L N 2.979 123.911 121.223 -0.486 0.000 2.322 73 L HA 0.798 5.139 4.340 0.002 0.000 0.281 73 L C -0.608 176.012 176.870 -0.418 0.000 1.014 73 L CA 0.162 54.522 54.840 -0.801 0.000 0.815 73 L CB 1.640 42.785 42.059 -1.524 0.000 1.247 73 L HN 0.697 nan 8.230 nan 0.000 0.421 74 T N 5.931 120.320 114.554 -0.276 0.000 2.861 74 T HA 0.648 5.000 4.350 0.002 0.000 0.287 74 T C -0.420 174.154 174.700 -0.210 0.000 1.003 74 T CA -0.215 61.763 62.100 -0.204 0.000 0.977 74 T CB 1.278 70.058 68.868 -0.147 0.000 0.996 74 T HN 0.457 nan 8.240 nan 0.000 0.448 75 I N 2.767 123.187 120.570 -0.250 0.000 2.439 75 I HA 0.448 4.619 4.170 0.002 0.000 0.283 75 I C -1.020 174.917 176.117 -0.298 0.000 1.023 75 I CA -0.591 60.478 61.300 -0.385 0.000 1.100 75 I CB 1.521 39.291 38.000 -0.385 0.000 1.238 75 I HN 0.511 nan 8.210 nan 0.000 0.445 76 D N 8.878 129.104 120.400 -0.291 0.000 2.763 76 D HA 0.375 5.016 4.640 0.002 0.000 0.235 76 D C -2.828 173.357 176.300 -0.192 0.000 1.334 76 D CA -1.282 52.599 54.000 -0.199 0.000 0.950 76 D CB 3.102 43.815 40.800 -0.144 0.000 1.433 76 D HN 0.149 nan 8.370 nan 0.000 0.580 77 P HA 0.290 nan 4.420 nan 0.000 0.290 77 P C -0.010 177.187 177.300 -0.172 0.000 1.275 77 P CA -0.562 62.449 63.100 -0.148 0.000 0.841 77 P CB 1.532 33.170 31.700 -0.104 0.000 1.042 78 V N 2.794 122.621 119.914 -0.145 0.000 3.032 78 V HA 0.010 4.131 4.120 0.002 0.000 0.307 78 V C 0.926 176.968 176.094 -0.088 0.000 1.097 78 V CA 0.727 62.953 62.300 -0.123 0.000 1.191 78 V CB -0.192 31.581 31.823 -0.082 0.000 0.964 78 V HN 0.613 nan 8.190 nan 0.000 0.494 79 E N 1.312 121.479 120.200 -0.055 0.000 2.383 79 E HA 0.465 4.816 4.350 0.002 0.000 0.275 79 E C 0.697 177.293 176.600 -0.007 0.000 0.918 79 E CA -0.252 56.128 56.400 -0.034 0.000 0.764 79 E CB 2.071 31.756 29.700 -0.026 0.000 1.252 79 E HN 0.591 nan 8.360 nan 0.000 0.449 80 A N 1.450 124.258 122.820 -0.019 0.000 1.971 80 A HA -0.271 4.050 4.320 0.002 0.000 0.222 80 A C 1.588 179.174 177.584 0.002 0.000 1.182 80 A CA 2.496 54.520 52.037 -0.023 0.000 0.649 80 A CB -0.430 18.549 19.000 -0.036 0.000 0.818 80 A HN 0.610 nan 8.150 nan 0.000 0.458 81 D N -0.424 119.992 120.400 0.026 0.000 2.371 81 D HA -0.056 4.585 4.640 0.002 0.000 0.221 81 D C 0.604 176.969 176.300 0.108 0.000 0.986 81 D CA 0.837 54.869 54.000 0.054 0.000 0.899 81 D CB -0.185 40.653 40.800 0.062 0.000 0.902 81 D HN 0.457 nan 8.370 nan 0.000 0.530 82 D N -0.063 120.422 120.400 0.142 0.000 2.339 82 D HA 0.093 4.734 4.640 0.002 0.000 0.217 82 D C 0.319 176.767 176.300 0.247 0.000 1.050 82 D CA 0.033 54.194 54.000 0.268 0.000 0.856 82 D CB 0.104 41.076 40.800 0.285 0.000 0.922 82 D HN 0.144 nan 8.370 nan 0.000 0.518 83 A N 1.115 124.012 122.820 0.128 0.000 2.489 83 A HA 0.504 4.825 4.320 0.002 0.000 0.289 83 A C 0.411 178.043 177.584 0.080 0.000 1.216 83 A CA 0.212 52.310 52.037 0.103 0.000 0.883 83 A CB -0.223 18.795 19.000 0.030 0.000 1.110 83 A HN 0.213 nan 8.150 nan 0.000 0.523 84 A N 2.200 125.086 122.820 0.109 0.000 2.483 84 A HA 0.751 5.072 4.320 0.002 0.000 0.294 84 A C -0.276 177.284 177.584 -0.040 0.000 1.077 84 A CA -0.454 51.566 52.037 -0.028 0.000 0.633 84 A CB 0.221 19.113 19.000 -0.180 0.000 1.318 84 A HN 0.734 nan 8.150 nan 0.000 0.455 85 T N 0.889 115.345 114.554 -0.163 0.000 2.829 85 T HA 0.650 5.001 4.350 0.002 0.000 0.282 85 T C -1.388 173.100 174.700 -0.354 0.000 0.990 85 T CA 0.266 62.280 62.100 -0.143 0.000 1.028 85 T CB 0.410 69.185 68.868 -0.156 0.000 0.951 85 T HN 0.359 nan 8.240 nan 0.000 0.460 86 Y N 1.227 121.434 120.300 -0.154 0.000 2.393 86 Y HA 0.593 5.145 4.550 0.002 0.000 0.341 86 Y C -0.557 175.271 175.900 -0.119 0.000 0.988 86 Y CA -1.189 56.916 58.100 0.008 0.000 1.078 86 Y CB 1.175 39.737 38.460 0.169 0.000 1.203 86 Y HN 0.569 nan 8.280 nan 0.000 0.453 87 Y N 1.098 121.684 120.300 0.477 0.000 2.524 87 Y HA 0.645 5.196 4.550 0.002 0.000 0.344 87 Y C -0.033 176.035 175.900 0.280 0.000 1.012 87 Y CA -1.411 56.910 58.100 0.369 0.000 1.068 87 Y CB 1.698 40.367 38.460 0.349 0.000 1.249 87 Y HN 0.759 nan 8.280 nan 0.000 0.468 88 c N 0.918 119.602 118.600 0.140 0.000 2.614 88 c HA 0.883 5.454 4.570 0.002 0.000 0.320 88 c C -0.817 173.174 174.090 -0.164 0.000 1.200 88 c CA -0.749 55.332 56.329 -0.412 0.000 1.700 88 c CB 1.263 43.121 42.510 -1.087 0.000 2.275 88 c HN 0.927 nan 8.230 nan 0.000 0.492 89 Q N 1.317 120.942 119.800 -0.291 0.000 2.416 89 Q HA 0.635 4.976 4.340 0.002 0.000 0.281 89 Q C -1.621 174.143 176.000 -0.393 0.000 1.067 89 Q CA -0.229 55.354 55.803 -0.367 0.000 0.809 89 Q CB 2.310 30.752 28.738 -0.494 0.000 1.418 89 Q HN 0.922 nan 8.270 nan 0.000 0.411 90 Q N 1.528 121.129 119.800 -0.333 0.000 2.337 90 Q HA 0.485 4.826 4.340 0.002 0.000 0.266 90 Q C -1.063 174.823 176.000 -0.190 0.000 1.023 90 Q CA -0.562 55.074 55.803 -0.280 0.000 0.829 90 Q CB 1.585 30.210 28.738 -0.189 0.000 1.306 90 Q HN 0.601 nan 8.270 nan 0.000 0.449 91 N N 1.461 120.093 118.700 -0.114 0.000 2.466 91 N HA 0.104 4.845 4.740 0.002 0.000 0.272 91 N C -0.481 175.021 175.510 -0.013 0.000 1.455 91 N CA 0.043 53.077 53.050 -0.027 0.000 0.875 91 N CB 0.339 38.884 38.487 0.097 0.000 1.372 91 N HN 0.777 nan 8.380 nan 0.000 0.492 92 N N 0.705 119.404 118.700 -0.001 0.000 2.333 92 N HA -0.012 4.729 4.740 0.002 0.000 0.178 92 N C -0.312 175.183 175.510 -0.024 0.000 1.018 92 N CA 1.003 54.063 53.050 0.017 0.000 0.882 92 N CB 0.463 39.007 38.487 0.096 0.000 0.984 92 N HN 0.539 nan 8.380 nan 0.000 0.434 93 E N -1.254 118.931 120.200 -0.025 0.000 2.413 93 E HA 0.298 4.649 4.350 0.002 0.000 0.277 93 E C -1.541 175.042 176.600 -0.028 0.000 0.958 93 E CA -0.923 55.461 56.400 -0.026 0.000 0.779 93 E CB 1.055 30.745 29.700 -0.016 0.000 1.278 93 E HN -0.102 nan 8.360 nan 0.000 0.456 94 D N 2.464 122.850 120.400 -0.023 0.000 2.255 94 D HA 0.285 4.927 4.640 0.002 0.000 0.249 94 D C -1.796 174.496 176.300 -0.015 0.000 1.078 94 D CA -0.969 53.019 54.000 -0.021 0.000 0.896 94 D CB 0.976 41.766 40.800 -0.018 0.000 1.194 94 D HN 0.324 nan 8.370 nan 0.000 0.429 95 P HA 0.296 nan 4.420 nan 0.000 0.282 95 P C -2.760 174.525 177.300 -0.025 0.000 1.249 95 P CA -1.462 61.630 63.100 -0.014 0.000 0.806 95 P CB 0.600 32.297 31.700 -0.004 0.000 0.984 96 P HA 0.057 nan 4.420 nan 0.000 0.268 96 P C -0.194 177.062 177.300 -0.074 0.000 1.204 96 P CA 0.416 63.469 63.100 -0.078 0.000 0.768 96 P CB 0.283 31.927 31.700 -0.093 0.000 0.842 97 T N 0.241 114.730 114.554 -0.110 0.000 2.887 97 T HA 0.675 5.026 4.350 0.002 0.000 0.288 97 T C -0.419 174.208 174.700 -0.122 0.000 1.021 97 T CA -0.578 61.496 62.100 -0.042 0.000 1.000 97 T CB 0.882 69.743 68.868 -0.011 0.000 1.034 97 T HN 0.068 nan 8.240 nan 0.000 0.467 98 F N 0.127 120.042 119.950 -0.058 0.000 2.518 98 F HA 0.745 5.273 4.527 0.002 0.000 0.338 98 F C 1.219 177.021 175.800 0.005 0.000 1.065 98 F CA -0.404 57.564 58.000 -0.053 0.000 1.012 98 F CB 1.531 40.456 39.000 -0.124 0.000 1.297 98 F HN 0.981 nan 8.300 nan 0.000 0.489 99 G N -0.538 108.450 108.800 0.313 0.000 2.491 99 G HA2 0.486 4.447 3.960 0.002 0.000 0.327 99 G HA3 0.486 4.447 3.960 0.002 0.000 0.327 99 G C 0.140 175.243 174.900 0.338 0.000 1.189 99 G CA -0.314 44.927 45.100 0.235 0.000 0.956 99 G HN 0.842 nan 8.290 nan 0.000 0.491 100 A N -0.856 122.107 122.820 0.237 0.000 2.209 100 A HA 0.516 4.837 4.320 0.002 0.000 0.212 100 A C 1.488 179.221 177.584 0.249 0.000 1.158 100 A CA 1.432 53.611 52.037 0.238 0.000 0.742 100 A CB -0.943 18.142 19.000 0.141 0.000 0.790 100 A HN 2.561 nan 8.150 nan 0.000 0.472 101 G N -2.490 106.383 108.800 0.123 0.000 2.692 101 G HA2 0.093 4.054 3.960 0.002 0.000 0.686 101 G HA3 0.093 4.054 3.960 0.002 0.000 0.686 101 G C -0.483 174.372 174.900 -0.074 0.000 1.243 101 G CA -0.347 44.568 45.100 -0.308 0.000 0.782 101 G HN 0.685 nan 8.290 nan 0.000 0.625 102 T N 1.771 116.301 114.554 -0.040 0.000 2.864 102 T HA 0.465 4.816 4.350 0.002 0.000 0.299 102 T C 0.243 175.009 174.700 0.110 0.000 1.011 102 T CA -0.567 61.577 62.100 0.073 0.000 0.975 102 T CB 1.346 70.293 68.868 0.132 0.000 0.962 102 T HN 0.731 nan 8.240 nan 0.000 0.448 103 K N 4.180 124.628 120.400 0.079 0.000 2.310 103 K HA 0.357 4.678 4.320 0.002 0.000 0.290 103 K C -0.559 176.121 176.600 0.133 0.000 1.077 103 K CA -0.718 55.630 56.287 0.102 0.000 0.922 103 K CB 0.313 32.854 32.500 0.069 0.000 1.057 103 K HN 0.317 nan 8.250 nan 0.000 0.479 104 L N 4.665 126.008 121.223 0.200 0.000 2.275 104 L HA 0.359 4.701 4.340 0.002 0.000 0.288 104 L C -1.101 175.862 176.870 0.155 0.000 1.046 104 L CA -0.086 54.855 54.840 0.168 0.000 0.805 104 L CB 0.986 43.163 42.059 0.197 0.000 1.193 104 L HN 0.736 nan 8.230 nan 0.000 0.426 105 E N 4.748 125.027 120.200 0.131 0.000 2.234 105 E HA 0.655 5.006 4.350 0.002 0.000 0.266 105 E C -1.261 175.416 176.600 0.127 0.000 0.877 105 E CA -0.774 55.717 56.400 0.152 0.000 0.758 105 E CB 1.649 31.474 29.700 0.208 0.000 1.170 105 E HN 0.547 nan 8.360 nan 0.000 0.415 106 M N 1.231 120.886 119.600 0.091 0.000 2.578 106 M HA 0.564 5.045 4.480 0.002 0.000 0.321 106 M C -0.311 175.976 176.300 -0.021 0.000 1.182 106 M CA -0.996 54.326 55.300 0.037 0.000 0.965 106 M CB 1.471 34.072 32.600 0.002 0.000 1.694 106 M HN 0.493 nan 8.290 nan 0.000 0.461 107 R N 1.096 121.561 120.500 -0.059 0.000 2.297 107 R HA 0.694 5.035 4.340 0.002 0.000 0.308 107 R C -0.419 175.698 176.300 -0.305 0.000 1.029 107 R CA -0.379 55.607 56.100 -0.190 0.000 0.929 107 R CB 0.820 31.113 30.300 -0.012 0.000 1.046 107 R HN 1.008 nan 8.270 nan 0.000 0.461 108 R N 2.379 122.512 120.500 -0.613 0.000 2.987 108 R HA 0.683 5.024 4.340 0.002 0.000 0.248 108 R C -1.092 175.047 176.300 -0.269 0.000 1.264 108 R CA -0.963 54.905 56.100 -0.387 0.000 1.026 108 R CB 0.683 30.751 30.300 -0.387 0.000 1.286 108 R HN 0.497 nan 8.270 nan 0.000 0.483 109 A N 1.036 123.798 122.820 -0.098 0.000 2.425 109 A HA 0.185 4.506 4.320 0.002 0.000 0.242 109 A C -0.697 176.978 177.584 0.151 0.000 1.077 109 A CA -0.223 51.831 52.037 0.028 0.000 0.781 109 A CB -0.183 18.838 19.000 0.035 0.000 1.020 109 A HN 0.680 nan 8.150 nan 0.000 0.494 110 D N 0.267 120.813 120.400 0.243 0.000 2.372 110 D HA 0.515 5.156 4.640 0.002 0.000 0.243 110 D C 0.162 176.640 176.300 0.296 0.000 1.121 110 D CA 1.147 55.368 54.000 0.368 0.000 0.898 110 D CB 1.124 42.077 40.800 0.255 0.000 1.202 110 D HN 0.778 nan 8.370 nan 0.000 0.428 111 A N 0.413 123.455 122.820 0.371 0.000 2.539 111 A HA 0.745 5.066 4.320 0.002 0.000 0.296 111 A C -0.938 176.822 177.584 0.294 0.000 1.073 111 A CA -0.743 51.462 52.037 0.279 0.000 0.700 111 A CB 1.579 20.724 19.000 0.241 0.000 1.296 111 A HN 0.548 nan 8.150 nan 0.000 0.405 112 A N 2.296 125.230 122.820 0.190 0.000 2.327 112 A HA 0.743 5.064 4.320 0.002 0.000 0.283 112 A C -2.430 175.187 177.584 0.056 0.000 1.127 112 A CA -1.599 50.507 52.037 0.116 0.000 0.810 112 A CB -0.105 18.954 19.000 0.099 0.000 1.066 112 A HN 0.551 nan 8.150 nan 0.000 0.492 113 P HA 0.118 nan 4.420 nan 0.000 0.274 113 P C -0.394 176.916 177.300 0.017 0.000 1.291 113 P CA 0.152 63.243 63.100 -0.015 0.000 0.815 113 P CB 0.133 31.659 31.700 -0.290 0.000 0.897 114 T N 3.683 118.277 114.554 0.067 0.000 2.761 114 T HA 0.118 4.469 4.350 0.002 0.000 0.287 114 T C 0.523 175.252 174.700 0.049 0.000 0.931 114 T CA 0.086 62.215 62.100 0.048 0.000 1.164 114 T CB 0.236 69.140 68.868 0.060 0.000 0.876 114 T HN 0.250 nan 8.240 nan 0.000 0.534 115 V N 3.596 123.516 119.914 0.011 0.000 2.713 115 V HA 0.796 4.917 4.120 0.002 0.000 0.307 115 V C -0.297 175.782 176.094 -0.026 0.000 1.052 115 V CA -0.199 62.100 62.300 -0.001 0.000 0.967 115 V CB 2.070 33.855 31.823 -0.062 0.000 1.019 115 V HN 0.952 nan 8.190 nan 0.000 0.459 116 S N 5.141 120.813 115.700 -0.047 0.000 2.579 116 S HA 0.692 5.163 4.470 0.002 0.000 0.272 116 S C -0.992 173.356 174.600 -0.420 0.000 1.141 116 S CA -0.437 57.632 58.200 -0.218 0.000 0.843 116 S CB 1.794 64.912 63.200 -0.137 0.000 1.122 116 S HN 0.919 nan 8.310 nan 0.000 0.468 117 I N 1.050 121.185 120.570 -0.725 0.000 2.865 117 I HA 0.726 4.897 4.170 0.002 0.000 0.302 117 I C -2.138 173.312 176.117 -1.112 0.000 1.140 117 I CA -1.055 59.839 61.300 -0.677 0.000 1.021 117 I CB 1.583 39.417 38.000 -0.277 0.000 1.233 117 I HN 0.646 nan 8.210 nan 0.000 0.427 118 F N 5.361 125.111 119.950 -0.334 0.000 2.557 118 F HA 0.565 5.093 4.527 0.001 0.000 0.316 118 F C -2.429 173.051 175.800 -0.533 0.000 1.141 118 F CA -1.939 55.813 58.000 -0.414 0.000 0.922 118 F CB 1.464 40.252 39.000 -0.354 0.000 1.194 118 F HN 0.187 nan 8.300 nan 0.000 0.443 119 P HA 0.270 nan 4.420 nan 0.000 0.274 119 P C -2.609 174.519 177.300 -0.286 0.000 1.256 119 P CA -1.302 61.395 63.100 -0.671 0.000 0.795 119 P CB 0.161 31.491 31.700 -0.617 0.000 1.038 120 P HA 0.029 nan 4.420 nan 0.000 0.266 120 P C -0.414 176.793 177.300 -0.155 0.000 1.195 120 P CA 0.258 63.190 63.100 -0.280 0.000 0.768 120 P CB 0.068 31.488 31.700 -0.467 0.000 0.838 121 S N 1.249 116.870 115.700 -0.131 0.000 2.405 121 S HA 0.101 4.573 4.470 0.002 0.000 0.291 121 S C 1.510 176.072 174.600 -0.063 0.000 1.137 121 S CA -0.151 57.997 58.200 -0.087 0.000 1.061 121 S CB 0.437 63.582 63.200 -0.091 0.000 1.001 121 S HN 0.496 nan 8.310 nan 0.000 0.507 122 S N 3.346 119.026 115.700 -0.034 0.000 2.570 122 S HA -0.416 4.055 4.470 0.002 0.000 0.328 122 S C 1.639 176.228 174.600 -0.019 0.000 1.282 122 S CA 2.585 60.778 58.200 -0.012 0.000 1.204 122 S CB -0.994 62.206 63.200 -0.001 0.000 1.271 122 S HN 0.890 nan 8.310 nan 0.000 0.449 123 E N 0.576 120.761 120.200 -0.025 0.000 2.136 123 E HA -0.278 4.073 4.350 0.002 0.000 0.208 123 E C 2.245 178.828 176.600 -0.029 0.000 1.035 123 E CA 2.043 58.428 56.400 -0.025 0.000 0.838 123 E CB -0.392 29.290 29.700 -0.030 0.000 0.748 123 E HN 0.791 nan 8.360 nan 0.000 0.459 124 Q N -0.192 119.580 119.800 -0.045 0.000 2.050 124 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 124 Q C 2.024 177.999 176.000 -0.041 0.000 0.980 124 Q CA 1.425 57.196 55.803 -0.053 0.000 0.840 124 Q CB -0.060 28.627 28.738 -0.085 0.000 0.898 124 Q HN 0.223 nan 8.270 nan 0.000 0.424 125 L N -0.072 121.129 121.223 -0.037 0.000 2.012 125 L HA -0.195 4.146 4.340 0.002 0.000 0.210 125 L C 2.506 179.380 176.870 0.006 0.000 1.073 125 L CA 1.917 56.753 54.840 -0.006 0.000 0.748 125 L CB -1.131 40.943 42.059 0.024 0.000 0.891 125 L HN 0.182 nan 8.230 nan 0.000 0.431 126 T N -0.827 113.729 114.554 0.003 0.000 2.653 126 T HA -0.212 4.139 4.350 0.002 0.000 0.268 126 T C 1.523 176.224 174.700 0.002 0.000 1.035 126 T CA 1.854 63.958 62.100 0.005 0.000 1.154 126 T CB -0.356 68.512 68.868 0.001 0.000 0.862 126 T HN 0.311 nan 8.240 nan 0.000 0.441 127 S N 0.769 116.465 115.700 -0.006 0.000 2.942 127 S HA 0.377 4.848 4.470 0.002 0.000 0.244 127 S C 1.192 175.789 174.600 -0.006 0.000 1.011 127 S CA 0.124 58.319 58.200 -0.008 0.000 1.102 127 S CB -0.605 62.586 63.200 -0.015 0.000 0.812 127 S HN 0.785 nan 8.310 nan 0.000 0.486 128 G N 1.104 109.905 108.800 0.002 0.000 2.369 128 G HA2 0.050 4.011 3.960 0.002 0.000 0.286 128 G HA3 0.050 4.011 3.960 0.002 0.000 0.286 128 G C 0.197 175.097 174.900 0.000 0.000 0.938 128 G CA 0.057 45.162 45.100 0.008 0.000 1.271 128 G HN 0.948 nan 8.290 nan 0.000 0.488 129 G N -1.393 107.402 108.800 -0.009 0.000 2.547 129 G HA2 0.967 4.928 3.960 0.002 0.000 0.291 129 G HA3 0.967 4.928 3.960 0.002 0.000 0.291 129 G C -0.808 174.050 174.900 -0.071 0.000 1.471 129 G CA 0.421 45.503 45.100 -0.030 0.000 0.798 129 G HN 2.108 nan 8.290 nan 0.000 0.504 130 A N 0.265 123.018 122.820 -0.112 0.000 2.513 130 A HA 0.753 5.074 4.320 0.002 0.000 0.285 130 A C -0.536 176.894 177.584 -0.256 0.000 1.047 130 A CA -0.318 51.575 52.037 -0.241 0.000 0.864 130 A CB 1.166 19.931 19.000 -0.392 0.000 1.373 130 A HN 1.229 nan 8.150 nan 0.000 0.403 131 S N 1.005 116.557 115.700 -0.246 0.000 2.454 131 S HA 0.639 5.110 4.470 0.002 0.000 0.306 131 S C -0.015 174.434 174.600 -0.251 0.000 1.100 131 S CA -0.503 57.565 58.200 -0.221 0.000 1.087 131 S CB 1.474 64.582 63.200 -0.153 0.000 1.019 131 S HN 0.722 nan 8.310 nan 0.000 0.480 132 V N 3.572 123.326 119.914 -0.267 0.000 2.532 132 V HA 0.609 4.730 4.120 0.002 0.000 0.295 132 V C -0.248 175.817 176.094 -0.049 0.000 1.041 132 V CA -0.604 61.592 62.300 -0.174 0.000 0.926 132 V CB 1.608 33.339 31.823 -0.153 0.000 0.992 132 V HN 0.645 nan 8.190 nan 0.000 0.457 133 V N 2.865 122.823 119.914 0.073 0.000 2.709 133 V HA 0.506 4.627 4.120 0.002 0.000 0.308 133 V C -0.545 175.613 176.094 0.107 0.000 1.062 133 V CA -0.520 61.840 62.300 0.099 0.000 0.901 133 V CB 1.941 33.706 31.823 -0.097 0.000 1.003 133 V HN 1.056 nan 8.190 nan 0.000 0.425 134 c N 5.914 124.596 118.600 0.135 0.000 2.441 134 c HA 0.812 5.383 4.570 0.002 0.000 0.318 134 c C -1.241 172.892 174.090 0.071 0.000 1.222 134 c CA -0.476 55.839 56.329 -0.024 0.000 1.474 134 c CB 0.366 42.791 42.510 -0.142 0.000 2.125 134 c HN 0.659 nan 8.230 nan 0.000 0.479 135 F N 5.498 125.488 119.950 0.067 0.000 2.458 135 F HA 0.722 5.250 4.527 0.002 0.000 0.336 135 F C -0.192 175.617 175.800 0.014 0.000 1.114 135 F CA -1.184 56.861 58.000 0.074 0.000 0.987 135 F CB 1.689 40.788 39.000 0.165 0.000 1.130 135 F HN 0.345 nan 8.300 nan 0.000 0.458 136 L N 4.762 126.119 121.223 0.223 0.000 2.342 136 L HA 0.445 4.786 4.340 0.002 0.000 0.276 136 L C -0.493 176.520 176.870 0.239 0.000 0.997 136 L CA -0.245 54.681 54.840 0.144 0.000 0.838 136 L CB 0.958 43.032 42.059 0.025 0.000 1.224 136 L HN 0.407 nan 8.230 nan 0.000 0.416 137 N N 2.029 120.844 118.700 0.192 0.000 2.370 137 N HA 0.402 5.143 4.740 0.002 0.000 0.303 137 N C -0.643 174.967 175.510 0.166 0.000 1.103 137 N CA -0.911 52.217 53.050 0.129 0.000 0.848 137 N CB 1.378 39.893 38.487 0.047 0.000 1.235 137 N HN 0.418 nan 8.380 nan 0.000 0.496 138 N N 0.009 118.752 118.700 0.070 0.000 2.608 138 N HA -0.207 4.535 4.740 0.002 0.000 0.273 138 N C -1.485 174.137 175.510 0.187 0.000 1.133 138 N CA 0.720 53.806 53.050 0.061 0.000 0.726 138 N CB -1.370 37.150 38.487 0.054 0.000 0.890 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.326 118.683 119.950 0.098 0.000 2.620 139 F HA 0.855 5.383 4.527 0.002 0.000 0.320 139 F C -0.786 175.185 175.800 0.285 0.000 1.069 139 F CA -1.417 56.640 58.000 0.094 0.000 0.953 139 F CB 1.492 40.404 39.000 -0.147 0.000 1.322 139 F HN 0.042 nan 8.300 nan 0.000 0.479 140 Y N 2.061 122.655 120.300 0.489 0.000 2.436 140 Y HA 0.494 5.045 4.550 0.002 0.000 0.327 140 Y C -3.002 173.184 175.900 0.477 0.000 1.138 140 Y CA -2.128 56.240 58.100 0.446 0.000 1.042 140 Y CB 2.435 41.064 38.460 0.281 0.000 1.302 140 Y HN 0.550 nan 8.280 nan 0.000 0.439 141 P HA 0.074 nan 4.420 nan 0.000 0.274 141 P C -0.103 177.144 177.300 -0.089 0.000 1.256 141 P CA -0.130 62.501 63.100 -0.782 0.000 0.795 141 P CB 1.264 32.689 31.700 -0.458 0.000 1.038 142 K N 0.188 120.373 120.400 -0.358 0.000 2.280 142 K HA -0.125 4.196 4.320 0.002 0.000 0.202 142 K C -0.404 176.260 176.600 0.107 0.000 1.047 142 K CA 1.054 57.157 56.287 -0.307 0.000 0.942 142 K CB -0.462 31.482 32.500 -0.927 0.000 0.739 142 K HN 0.423 nan 8.250 nan 0.000 0.457 143 D N 1.123 121.545 120.400 0.036 0.000 2.312 143 D HA 0.337 4.978 4.640 0.002 0.000 0.252 143 D C -0.279 176.139 176.300 0.196 0.000 1.150 143 D CA 0.033 54.075 54.000 0.069 0.000 0.870 143 D CB 1.448 42.231 40.800 -0.028 0.000 1.153 143 D HN 0.211 nan 8.370 nan 0.000 0.457 144 I N 1.023 121.706 120.570 0.188 0.000 2.842 144 I HA 0.274 4.445 4.170 0.002 0.000 0.296 144 I C -2.082 174.106 176.117 0.119 0.000 1.538 144 I CA -0.751 60.609 61.300 0.101 0.000 0.994 144 I CB 1.748 39.598 38.000 -0.250 0.000 1.372 144 I HN 0.572 nan 8.210 nan 0.000 0.478 145 N N 5.905 124.634 118.700 0.048 0.000 2.264 145 N HA 0.596 5.337 4.740 0.002 0.000 0.288 145 N C -1.554 173.951 175.510 -0.008 0.000 1.094 145 N CA -0.591 52.498 53.050 0.065 0.000 0.817 145 N CB 2.693 41.223 38.487 0.072 0.000 1.604 145 N HN 0.418 nan 8.380 nan 0.000 0.473 146 V N -1.558 118.346 119.914 -0.016 0.000 2.540 146 V HA 0.620 4.741 4.120 0.002 0.000 0.302 146 V C -0.401 175.645 176.094 -0.080 0.000 1.035 146 V CA -0.837 61.403 62.300 -0.100 0.000 0.873 146 V CB 1.489 33.199 31.823 -0.189 0.000 0.992 146 V HN 0.582 nan 8.190 nan 0.000 0.428 147 K N 3.777 124.107 120.400 -0.117 0.000 2.130 147 K HA 0.513 4.834 4.320 0.002 0.000 0.268 147 K C -1.130 175.380 176.600 -0.150 0.000 0.983 147 K CA -0.242 56.016 56.287 -0.049 0.000 0.893 147 K CB 1.814 34.300 32.500 -0.024 0.000 1.066 147 K HN 0.778 nan 8.250 nan 0.000 0.450 148 W N 1.544 122.853 121.300 0.016 0.000 2.367 148 W HA 0.405 5.066 4.660 0.001 0.000 0.369 148 W C 0.038 176.561 176.519 0.007 0.000 1.276 148 W CA 0.033 57.392 57.345 0.023 0.000 1.415 148 W CB 1.096 30.576 29.460 0.035 0.000 1.306 148 W HN 0.202 nan 8.180 nan 0.000 0.669 149 K N 1.854 122.483 120.400 0.382 0.000 2.592 149 K HA 0.303 4.624 4.320 0.002 0.000 0.259 149 K C -2.090 174.563 176.600 0.089 0.000 0.937 149 K CA -0.330 56.048 56.287 0.152 0.000 0.874 149 K CB 0.820 33.352 32.500 0.053 0.000 1.339 149 K HN 0.583 nan 8.250 nan 0.000 0.425 150 I N 3.423 123.940 120.570 -0.088 0.000 2.468 150 I HA 0.177 4.348 4.170 0.002 0.000 0.285 150 I C -0.539 175.381 176.117 -0.329 0.000 1.039 150 I CA -0.619 60.450 61.300 -0.385 0.000 1.074 150 I CB 1.733 39.360 38.000 -0.622 0.000 1.228 150 I HN 0.686 nan 8.210 nan 0.000 0.436 151 D N 5.498 125.712 120.400 -0.310 0.000 2.686 151 D HA -0.199 4.442 4.640 0.002 0.000 0.235 151 D C 1.234 177.476 176.300 -0.096 0.000 1.160 151 D CA 1.721 55.623 54.000 -0.162 0.000 0.645 151 D CB -0.764 39.991 40.800 -0.074 0.000 1.039 151 D HN 1.143 nan 8.370 nan 0.000 0.423 152 G N -0.674 108.074 108.800 -0.086 0.000 2.609 152 G HA2 -0.389 3.572 3.960 0.002 0.000 0.235 152 G HA3 -0.389 3.572 3.960 0.002 0.000 0.235 152 G C 0.480 175.359 174.900 -0.034 0.000 1.177 152 G CA 0.824 45.895 45.100 -0.048 0.000 0.707 152 G HN 1.268 nan 8.290 nan 0.000 0.513 153 S N 1.825 117.500 115.700 -0.042 0.000 2.611 153 S HA 0.394 4.865 4.470 0.002 0.000 0.317 153 S C 0.406 175.002 174.600 -0.007 0.000 1.208 153 S CA 0.325 58.512 58.200 -0.022 0.000 1.217 153 S CB 1.395 64.585 63.200 -0.017 0.000 1.085 153 S HN 0.537 nan 8.310 nan 0.000 0.529 154 E N 2.537 122.748 120.200 0.017 0.000 2.606 154 E HA -0.087 4.264 4.350 0.002 0.000 0.248 154 E C 0.302 176.940 176.600 0.064 0.000 1.005 154 E CA 0.026 56.456 56.400 0.050 0.000 0.946 154 E CB 0.189 29.916 29.700 0.045 0.000 0.928 154 E HN 0.641 nan 8.360 nan 0.000 0.494 155 R N 4.455 125.020 120.500 0.108 0.000 2.288 155 R HA -0.011 4.330 4.340 0.002 0.000 0.330 155 R C 1.417 177.779 176.300 0.103 0.000 1.069 155 R CA 0.022 56.175 56.100 0.088 0.000 0.941 155 R CB 0.418 30.764 30.300 0.076 0.000 0.998 155 R HN 0.500 nan 8.270 nan 0.000 0.452 156 Q N 2.557 122.395 119.800 0.064 0.000 2.049 156 Q HA -0.041 4.300 4.340 0.002 0.000 0.198 156 Q C -0.358 175.675 176.000 0.055 0.000 0.971 156 Q CA 1.210 57.051 55.803 0.063 0.000 0.833 156 Q CB -0.175 28.590 28.738 0.045 0.000 0.896 156 Q HN 0.518 nan 8.270 nan 0.000 0.434 157 N N -1.518 117.196 118.700 0.025 0.000 2.571 157 N HA 0.469 5.210 4.740 0.002 0.000 0.273 157 N C -0.377 175.112 175.510 -0.035 0.000 1.340 157 N CA 0.628 53.682 53.050 0.007 0.000 0.789 157 N CB 1.845 40.342 38.487 0.016 0.000 1.514 157 N HN 0.290 nan 8.380 nan 0.000 0.499 158 G N -0.899 107.877 108.800 -0.040 0.000 2.168 158 G HA2 -0.171 3.790 3.960 0.002 0.000 0.197 158 G HA3 -0.171 3.790 3.960 0.002 0.000 0.197 158 G C -0.444 174.387 174.900 -0.115 0.000 0.997 158 G CA 0.176 45.235 45.100 -0.069 0.000 0.658 158 G HN 0.573 nan 8.290 nan 0.000 0.513 159 V N 1.629 121.487 119.914 -0.094 0.000 2.481 159 V HA 0.780 4.901 4.120 0.002 0.000 0.286 159 V C 0.189 176.292 176.094 0.014 0.000 1.042 159 V CA -0.756 61.490 62.300 -0.090 0.000 0.928 159 V CB 1.424 33.227 31.823 -0.035 0.000 0.986 159 V HN 0.277 nan 8.190 nan 0.000 0.462 160 L N 6.511 127.752 121.223 0.030 0.000 2.333 160 L HA 0.576 4.917 4.340 0.002 0.000 0.280 160 L C -0.371 176.553 176.870 0.090 0.000 1.004 160 L CA -0.400 54.478 54.840 0.064 0.000 0.820 160 L CB 1.853 43.937 42.059 0.042 0.000 1.247 160 L HN 0.692 nan 8.230 nan 0.000 0.416 161 N N 1.348 120.112 118.700 0.105 0.000 2.361 161 N HA 0.569 5.310 4.740 0.002 0.000 0.302 161 N C -1.133 174.424 175.510 0.078 0.000 1.074 161 N CA -0.417 52.653 53.050 0.033 0.000 0.850 161 N CB 2.166 40.684 38.487 0.051 0.000 1.228 161 N HN 0.337 nan 8.380 nan 0.000 0.491 162 S N 1.105 116.771 115.700 -0.056 0.000 2.614 162 S HA 0.405 4.876 4.470 0.002 0.000 0.275 162 S C -1.834 172.781 174.600 0.026 0.000 1.161 162 S CA -0.652 57.615 58.200 0.112 0.000 0.969 162 S CB 0.660 63.915 63.200 0.092 0.000 1.059 162 S HN 0.476 nan 8.310 nan 0.000 0.482 163 W N 3.430 124.785 121.300 0.092 0.000 2.606 163 W HA 0.362 5.023 4.660 0.002 0.000 0.332 163 W C 0.794 177.360 176.519 0.078 0.000 1.052 163 W CA -0.695 56.707 57.345 0.094 0.000 1.223 163 W CB 1.973 31.485 29.460 0.087 0.000 1.383 163 W HN 0.792 nan 8.180 nan 0.000 0.524 164 T N -1.173 113.544 114.554 0.272 0.000 2.770 164 T HA 0.180 4.531 4.350 0.002 0.000 0.281 164 T C -0.131 174.716 174.700 0.245 0.000 0.981 164 T CA -0.476 61.726 62.100 0.170 0.000 0.955 164 T CB 1.409 70.310 68.868 0.054 0.000 1.060 164 T HN 0.181 nan 8.240 nan 0.000 0.531 165 D N 0.056 120.536 120.400 0.133 0.000 2.277 165 D HA 0.180 4.821 4.640 0.002 0.000 0.250 165 D C 0.100 176.359 176.300 -0.068 0.000 1.032 165 D CA -0.388 53.690 54.000 0.128 0.000 0.947 165 D CB 1.442 42.284 40.800 0.069 0.000 1.159 165 D HN 0.658 nan 8.370 nan 0.000 0.460 166 Q N 1.208 120.840 119.800 -0.280 0.000 2.310 166 Q HA -0.102 4.239 4.340 0.002 0.000 0.315 166 Q C -0.157 175.639 176.000 -0.339 0.000 1.081 166 Q CA 0.463 55.825 55.803 -0.735 0.000 0.981 166 Q CB 0.544 28.946 28.738 -0.559 0.000 1.184 166 Q HN 0.354 nan 8.270 nan 0.000 0.389 167 D N 2.129 122.334 120.400 -0.325 0.000 2.389 167 D HA -0.003 4.638 4.640 0.002 0.000 0.247 167 D C -0.111 176.114 176.300 -0.126 0.000 1.128 167 D CA 0.111 54.007 54.000 -0.174 0.000 0.884 167 D CB 1.244 41.956 40.800 -0.147 0.000 1.194 167 D HN 0.600 nan 8.370 nan 0.000 0.441 168 S N 2.904 118.557 115.700 -0.078 0.000 2.461 168 S HA -0.069 4.402 4.470 0.002 0.000 0.228 168 S C 1.583 176.160 174.600 -0.038 0.000 1.005 168 S CA 0.523 58.695 58.200 -0.046 0.000 0.942 168 S CB 0.231 63.416 63.200 -0.025 0.000 0.776 168 S HN 0.494 nan 8.310 nan 0.000 0.514 169 K N 0.655 121.028 120.400 -0.045 0.000 2.284 169 K HA -0.012 4.309 4.320 0.002 0.000 0.198 169 K C 0.659 177.234 176.600 -0.041 0.000 1.048 169 K CA 1.276 57.542 56.287 -0.034 0.000 0.987 169 K CB 0.346 32.829 32.500 -0.028 0.000 0.800 169 K HN 0.316 nan 8.250 nan 0.000 0.486 170 D N -2.239 118.127 120.400 -0.057 0.000 2.516 170 D HA 0.073 4.714 4.640 0.002 0.000 0.241 170 D C -0.110 176.139 176.300 -0.086 0.000 1.246 170 D CA 0.119 54.084 54.000 -0.059 0.000 0.808 170 D CB 0.557 41.332 40.800 -0.041 0.000 1.147 170 D HN -0.045 nan 8.370 nan 0.000 0.527 171 S N -1.022 114.607 115.700 -0.118 0.000 2.929 171 S HA -0.206 4.265 4.470 0.002 0.000 0.271 171 S C 0.820 175.312 174.600 -0.180 0.000 1.295 171 S CA 1.332 59.434 58.200 -0.164 0.000 1.277 171 S CB -2.622 60.480 63.200 -0.164 0.000 1.557 171 S HN 0.806 nan 8.310 nan 0.000 0.666 172 T N -0.784 113.685 114.554 -0.141 0.000 2.729 172 T HA 0.662 5.014 4.350 0.002 0.000 0.298 172 T C -0.030 174.464 174.700 -0.344 0.000 1.013 172 T CA -0.239 61.814 62.100 -0.078 0.000 0.957 172 T CB 0.567 69.420 68.868 -0.024 0.000 1.130 172 T HN 0.246 nan 8.240 nan 0.000 0.526 173 Y N -1.375 118.770 120.300 -0.258 0.000 2.634 173 Y HA 0.634 5.185 4.550 0.002 0.000 0.340 173 Y C 0.054 175.534 175.900 -0.699 0.000 1.058 173 Y CA -0.871 56.980 58.100 -0.414 0.000 1.081 173 Y CB 2.652 40.814 38.460 -0.498 0.000 1.295 173 Y HN 0.852 nan 8.280 nan 0.000 0.487 174 S N 1.475 117.005 115.700 -0.283 0.000 2.550 174 S HA 0.774 5.245 4.470 0.002 0.000 0.270 174 S C -1.288 173.258 174.600 -0.090 0.000 1.145 174 S CA -1.002 57.068 58.200 -0.216 0.000 0.852 174 S CB 2.035 65.164 63.200 -0.119 0.000 1.119 174 S HN 0.633 nan 8.310 nan 0.000 0.465 175 M N 0.151 119.739 119.600 -0.021 0.000 2.618 175 M HA 0.889 5.370 4.480 0.002 0.000 0.281 175 M C -1.168 175.078 176.300 -0.090 0.000 1.267 175 M CA -0.562 54.573 55.300 -0.275 0.000 0.845 175 M CB 2.260 34.336 32.600 -0.873 0.000 1.732 175 M HN 0.633 nan 8.290 nan 0.000 0.461 176 S N 0.557 116.206 115.700 -0.085 0.000 2.549 176 S HA 0.927 5.398 4.470 0.002 0.000 0.280 176 S C -1.227 173.420 174.600 0.078 0.000 1.109 176 S CA -0.492 57.808 58.200 0.168 0.000 0.905 176 S CB 1.992 65.376 63.200 0.307 0.000 1.081 176 S HN 0.935 nan 8.310 nan 0.000 0.477 177 S N 1.267 117.074 115.700 0.180 0.000 2.548 177 S HA 0.774 5.245 4.470 0.002 0.000 0.286 177 S C -1.154 173.615 174.600 0.281 0.000 1.098 177 S CA -0.886 57.455 58.200 0.235 0.000 0.930 177 S CB 1.761 65.184 63.200 0.372 0.000 1.070 177 S HN 0.811 nan 8.310 nan 0.000 0.480 178 T N 3.174 117.816 114.554 0.147 0.000 2.930 178 T HA 0.320 4.671 4.350 0.002 0.000 0.313 178 T C -0.797 173.756 174.700 -0.244 0.000 1.019 178 T CA -0.507 61.589 62.100 -0.007 0.000 1.004 178 T CB 0.775 69.638 68.868 -0.010 0.000 0.987 178 T HN 0.462 nan 8.240 nan 0.000 0.456 179 L N 4.251 125.120 121.223 -0.590 0.000 2.367 179 L HA 0.471 4.812 4.340 0.002 0.000 0.275 179 L C -0.133 176.498 176.870 -0.399 0.000 1.129 179 L CA 0.409 54.773 54.840 -0.794 0.000 0.839 179 L CB 0.386 41.656 42.059 -1.314 0.000 1.133 179 L HN 0.640 nan 8.230 nan 0.000 0.453 180 T N 6.882 121.277 114.554 -0.265 0.000 2.912 180 T HA 0.528 4.879 4.350 0.002 0.000 0.326 180 T C 0.214 174.849 174.700 -0.108 0.000 1.080 180 T CA -0.395 61.606 62.100 -0.164 0.000 1.000 180 T CB 0.590 69.391 68.868 -0.112 0.000 1.008 180 T HN 0.407 nan 8.240 nan 0.000 0.473 181 L N 1.753 122.923 121.223 -0.088 0.000 2.376 181 L HA 0.653 4.994 4.340 0.002 0.000 0.267 181 L C 0.694 177.572 176.870 0.014 0.000 1.035 181 L CA -1.129 53.714 54.840 0.006 0.000 0.800 181 L CB 1.089 43.214 42.059 0.110 0.000 1.290 181 L HN 0.428 nan 8.230 nan 0.000 0.462 182 T N -1.222 113.371 114.554 0.065 0.000 2.922 182 T HA 0.138 4.489 4.350 0.002 0.000 0.285 182 T C 0.838 175.605 174.700 0.111 0.000 1.005 182 T CA -0.743 61.391 62.100 0.057 0.000 1.061 182 T CB 1.962 70.863 68.868 0.055 0.000 1.007 182 T HN 0.570 nan 8.240 nan 0.000 0.502 183 K N 1.176 121.632 120.400 0.093 0.000 2.032 183 K HA -0.263 4.058 4.320 0.002 0.000 0.218 183 K C 1.325 178.042 176.600 0.195 0.000 1.054 183 K CA 2.211 58.590 56.287 0.154 0.000 0.941 183 K CB -0.218 32.340 32.500 0.097 0.000 0.720 183 K HN 0.573 nan 8.250 nan 0.000 0.449 184 D N 0.304 120.771 120.400 0.112 0.000 2.103 184 D HA -0.223 4.418 4.640 0.002 0.000 0.190 184 D C 1.929 178.276 176.300 0.078 0.000 0.997 184 D CA 1.705 55.748 54.000 0.071 0.000 0.833 184 D CB -0.434 40.390 40.800 0.039 0.000 0.961 184 D HN 0.421 nan 8.370 nan 0.000 0.447 185 E N 0.135 120.404 120.200 0.114 0.000 2.097 185 E HA -0.262 4.089 4.350 0.002 0.000 0.196 185 E C 2.164 178.937 176.600 0.289 0.000 1.000 185 E CA 1.053 57.547 56.400 0.157 0.000 0.804 185 E CB -0.571 29.245 29.700 0.193 0.000 0.740 185 E HN 0.371 nan 8.360 nan 0.000 0.454 186 Y N 1.280 121.705 120.300 0.207 0.000 2.274 186 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 186 Y C 1.786 177.839 175.900 0.256 0.000 1.145 186 Y CA 1.868 60.148 58.100 0.300 0.000 1.203 186 Y CB -0.035 38.497 38.460 0.120 0.000 0.984 186 Y HN 0.083 nan 8.280 nan 0.000 0.533 187 E N 0.874 121.078 120.200 0.008 0.000 2.150 187 E HA -0.168 4.183 4.350 0.002 0.000 0.193 187 E C 1.024 177.519 176.600 -0.176 0.000 0.985 187 E CA 1.150 57.484 56.400 -0.111 0.000 0.814 187 E CB -0.313 29.370 29.700 -0.028 0.000 0.752 187 E HN 0.659 nan 8.360 nan 0.000 0.466 188 R N 1.044 121.391 120.500 -0.255 0.000 4.394 188 R HA 0.209 4.550 4.340 0.002 0.000 0.257 188 R C 0.064 175.846 176.300 -0.864 0.000 1.727 188 R CA 0.034 55.862 56.100 -0.455 0.000 1.497 188 R CB -0.117 29.934 30.300 -0.416 0.000 1.406 188 R HN 0.054 nan 8.270 nan 0.000 0.745 189 H N -0.612 118.371 119.070 -0.145 0.000 3.001 189 H HA 0.288 4.845 4.556 0.002 0.000 0.266 189 H C -0.308 174.880 175.328 -0.233 0.000 1.532 189 H CA -0.913 54.996 56.048 -0.231 0.000 1.187 189 H CB 1.115 30.634 29.762 -0.405 0.000 1.881 189 H HN 0.102 nan 8.280 nan 0.000 0.643 190 N N -0.873 117.739 118.700 -0.147 0.000 1.944 190 N HA 0.022 4.763 4.740 0.002 0.000 0.255 190 N C -0.798 174.584 175.510 -0.214 0.000 1.272 190 N CA 0.326 53.292 53.050 -0.141 0.000 0.783 190 N CB 1.271 39.697 38.487 -0.103 0.000 1.379 190 N HN 0.237 nan 8.380 nan 0.000 0.517 191 S N 0.358 115.855 115.700 -0.339 0.000 2.521 191 S HA 0.619 5.090 4.470 0.002 0.000 0.295 191 S C -1.610 172.712 174.600 -0.464 0.000 1.098 191 S CA -0.319 57.699 58.200 -0.303 0.000 0.999 191 S CB 1.410 64.504 63.200 -0.177 0.000 1.034 191 S HN 0.171 nan 8.310 nan 0.000 0.483 192 Y N 0.620 120.798 120.300 -0.204 0.000 2.499 192 Y HA 0.708 5.259 4.550 0.002 0.000 0.347 192 Y C 0.485 176.466 175.900 0.135 0.000 0.987 192 Y CA -0.576 57.547 58.100 0.037 0.000 1.044 192 Y CB 2.520 41.078 38.460 0.164 0.000 1.245 192 Y HN 0.522 nan 8.280 nan 0.000 0.461 193 T N 1.104 115.851 114.554 0.323 0.000 2.885 193 T HA 0.467 4.818 4.350 0.002 0.000 0.322 193 T C -1.647 172.905 174.700 -0.247 0.000 1.387 193 T CA -0.871 61.268 62.100 0.065 0.000 1.041 193 T CB 0.942 69.811 68.868 0.002 0.000 1.287 193 T HN 0.781 nan 8.240 nan 0.000 0.491 194 c N 1.284 119.604 118.600 -0.467 0.000 2.364 194 c HA 0.773 5.344 4.570 0.002 0.000 0.324 194 c C -0.311 173.546 174.090 -0.388 0.000 1.234 194 c CA -0.954 54.918 56.329 -0.761 0.000 1.417 194 c CB 0.573 42.422 42.510 -1.102 0.000 2.101 194 c HN 0.781 nan 8.230 nan 0.000 0.466 195 E N 2.460 122.472 120.200 -0.314 0.000 2.046 195 E HA 0.435 4.786 4.350 0.002 0.000 0.279 195 E C 0.008 176.504 176.600 -0.173 0.000 0.989 195 E CA 0.205 56.495 56.400 -0.185 0.000 0.798 195 E CB 1.723 31.350 29.700 -0.122 0.000 1.086 195 E HN 0.910 nan 8.360 nan 0.000 0.399 196 A N 3.471 126.197 122.820 -0.157 0.000 2.343 196 A HA 0.343 4.664 4.320 0.002 0.000 0.305 196 A C 0.108 177.638 177.584 -0.089 0.000 1.308 196 A CA -0.415 51.535 52.037 -0.146 0.000 0.949 196 A CB 0.004 18.904 19.000 -0.166 0.000 1.148 196 A HN 0.367 nan 8.150 nan 0.000 0.545 197 T N 2.576 117.093 114.554 -0.062 0.000 2.758 197 T HA 0.578 4.929 4.350 0.002 0.000 0.285 197 T C -0.528 174.186 174.700 0.025 0.000 0.981 197 T CA -0.100 61.987 62.100 -0.021 0.000 0.965 197 T CB 0.534 69.389 68.868 -0.021 0.000 0.927 197 T HN 0.847 nan 8.240 nan 0.000 0.448 198 H N 0.785 119.795 119.070 -0.100 0.000 3.046 198 H HA 0.365 4.922 4.556 0.002 0.000 0.363 198 H C 0.926 176.215 175.328 -0.065 0.000 1.203 198 H CA -0.879 55.103 56.048 -0.110 0.000 1.169 198 H CB 1.594 31.238 29.762 -0.196 0.000 1.851 198 H HN 0.449 nan 8.280 nan 0.000 0.546 199 K N 1.161 121.160 120.400 -0.667 0.000 2.144 199 K HA -0.211 4.111 4.320 0.002 0.000 0.209 199 K C 0.925 177.352 176.600 -0.288 0.000 1.047 199 K CA 2.594 58.596 56.287 -0.475 0.000 0.927 199 K CB -0.309 31.905 32.500 -0.477 0.000 0.716 199 K HN 0.707 nan 8.250 nan 0.000 0.454 200 T N -0.291 114.113 114.554 -0.250 0.000 2.720 200 T HA -0.076 4.275 4.350 0.002 0.000 0.268 200 T C 0.600 175.318 174.700 0.032 0.000 1.037 200 T CA 1.363 63.485 62.100 0.038 0.000 1.144 200 T CB -0.075 68.944 68.868 0.251 0.000 0.864 200 T HN 0.165 nan 8.240 nan 0.000 0.444 201 S N -0.214 115.504 115.700 0.031 0.000 2.546 201 S HA 0.374 4.845 4.470 0.002 0.000 0.274 201 S C 1.203 175.801 174.600 -0.003 0.000 1.121 201 S CA -0.641 57.569 58.200 0.016 0.000 0.887 201 S CB 2.070 65.288 63.200 0.029 0.000 1.094 201 S HN 0.447 nan 8.310 nan 0.000 0.474 202 T N -0.489 114.060 114.554 -0.008 0.000 2.777 202 T HA -0.052 4.299 4.350 0.002 0.000 0.266 202 T C 1.012 175.705 174.700 -0.012 0.000 1.040 202 T CA 0.935 63.027 62.100 -0.013 0.000 1.141 202 T CB -0.522 68.339 68.868 -0.012 0.000 0.868 202 T HN 0.658 nan 8.240 nan 0.000 0.444 203 S N 3.842 119.537 115.700 -0.009 0.000 2.448 203 S HA 0.368 4.840 4.470 0.002 0.000 0.279 203 S C -2.490 172.101 174.600 -0.016 0.000 1.195 203 S CA -1.583 56.610 58.200 -0.012 0.000 1.051 203 S CB 0.297 63.491 63.200 -0.010 0.000 0.948 203 S HN 0.329 nan 8.310 nan 0.000 0.493 204 P HA 0.093 nan 4.420 nan 0.000 0.262 204 P C -0.529 176.745 177.300 -0.043 0.000 1.199 204 P CA -0.302 62.778 63.100 -0.034 0.000 0.763 204 P CB 0.057 31.733 31.700 -0.041 0.000 0.790 205 I N 4.158 124.699 120.570 -0.047 0.000 2.662 205 I HA -0.040 4.131 4.170 0.002 0.000 0.285 205 I C 0.790 176.860 176.117 -0.078 0.000 1.161 205 I CA 0.501 61.768 61.300 -0.054 0.000 1.415 205 I CB -0.091 37.875 38.000 -0.057 0.000 1.385 205 I HN 0.120 nan 8.210 nan 0.000 0.552 206 V N 6.345 126.218 119.914 -0.068 0.000 2.667 206 V HA 0.629 4.750 4.120 0.002 0.000 0.308 206 V C 0.009 176.058 176.094 -0.075 0.000 1.048 206 V CA -0.840 61.411 62.300 -0.081 0.000 0.928 206 V CB 1.945 33.733 31.823 -0.059 0.000 1.004 206 V HN 0.597 nan 8.190 nan 0.000 0.444 207 K N 1.990 122.335 120.400 -0.091 0.000 2.501 207 K HA 0.769 5.090 4.320 0.002 0.000 0.252 207 K C -0.860 175.723 176.600 -0.029 0.000 0.934 207 K CA -0.194 56.051 56.287 -0.070 0.000 0.797 207 K CB 2.248 34.682 32.500 -0.111 0.000 1.270 207 K HN 1.000 nan 8.250 nan 0.000 0.431 208 S N 1.449 117.172 115.700 0.038 0.000 2.638 208 S HA 0.856 5.328 4.470 0.002 0.000 0.274 208 S C -1.322 173.421 174.600 0.238 0.000 1.157 208 S CA -0.954 57.319 58.200 0.123 0.000 0.826 208 S CB 1.153 64.384 63.200 0.053 0.000 1.139 208 S HN 0.585 nan 8.310 nan 0.000 0.474 209 F N -0.321 119.678 119.950 0.082 0.000 2.641 209 F HA 0.663 5.191 4.527 0.001 0.000 0.308 209 F C -1.271 174.621 175.800 0.155 0.000 1.105 209 F CA -1.091 56.965 58.000 0.092 0.000 0.964 209 F CB 0.981 40.023 39.000 0.070 0.000 1.294 209 F HN 0.691 nan 8.300 nan 0.000 0.442 210 N N 2.493 121.164 118.700 -0.050 0.000 2.520 210 N HA 0.275 5.016 4.740 0.002 0.000 0.273 210 N C -0.163 175.247 175.510 -0.166 0.000 1.155 210 N CA -0.608 52.376 53.050 -0.109 0.000 0.967 210 N CB 1.221 39.720 38.487 0.019 0.000 1.092 210 N HN 0.954 nan 8.380 nan 0.000 0.457 211 R N 0.000 120.395 120.500 -0.175 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 211 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535