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 3csy_1_H DATA FIRST_RESID 1 DATA SEQUENCE ELVXTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 L N 3.943 125.165 121.223 -0.001 0.000 2.361 2 L HA 0.313 4.653 4.340 0.000 0.000 0.278 2 L C 0.004 176.873 176.870 -0.000 0.000 1.113 2 L CA 0.204 55.036 54.840 -0.013 0.000 0.849 2 L CB 0.990 43.030 42.059 -0.030 0.000 1.155 2 L HN 0.363 nan 8.230 nan 0.000 0.452 6 Q N 0.641 120.525 119.800 0.140 0.000 2.257 6 Q HA 0.803 5.143 4.340 0.000 0.000 0.262 6 Q C -0.737 175.349 176.000 0.144 0.000 0.997 6 Q CA -0.965 54.944 55.803 0.177 0.000 0.873 6 Q CB 2.208 31.073 28.738 0.212 0.000 1.312 6 Q HN 0.565 nan 8.270 nan 0.000 0.450 7 S N 1.565 117.355 115.700 0.149 0.000 2.614 7 S HA 0.573 5.043 4.470 0.000 0.000 0.275 7 S C -2.678 171.980 174.600 0.096 0.000 1.161 7 S CA -1.282 56.983 58.200 0.108 0.000 0.969 7 S CB 1.339 64.596 63.200 0.096 0.000 1.059 7 S HN 0.387 nan 8.310 nan 0.000 0.482 8 P HA 0.498 nan 4.420 nan 0.000 0.297 8 P C -0.094 177.249 177.300 0.072 0.000 1.307 8 P CA -0.266 62.874 63.100 0.066 0.000 0.773 8 P CB 0.847 32.578 31.700 0.051 0.000 1.265 9 D N -0.880 119.558 120.400 0.063 0.000 2.084 9 D HA -0.049 4.591 4.640 0.000 0.000 0.199 9 D C 1.110 177.445 176.300 0.059 0.000 0.981 9 D CA 1.452 55.489 54.000 0.061 0.000 0.841 9 D CB -0.568 40.264 40.800 0.054 0.000 0.997 9 D HN 0.327 nan 8.370 nan 0.000 0.454 10 S N -0.734 115.000 115.700 0.056 0.000 2.713 10 S HA 0.566 5.036 4.470 0.000 0.000 0.283 10 S C -0.870 173.767 174.600 0.061 0.000 1.161 10 S CA -0.642 57.595 58.200 0.061 0.000 0.999 10 S CB 1.018 64.253 63.200 0.058 0.000 1.039 10 S HN 0.089 nan 8.310 nan 0.000 0.548 11 L N 2.104 123.369 121.223 0.069 0.000 2.949 11 L HA 0.649 4.989 4.340 0.000 0.000 0.258 11 L C -1.064 175.849 176.870 0.071 0.000 0.941 11 L CA 0.049 54.924 54.840 0.059 0.000 1.053 11 L CB 0.898 42.985 42.059 0.046 0.000 1.550 11 L HN 0.842 nan 8.230 nan 0.000 0.493 12 A N 4.661 127.524 122.820 0.073 0.000 2.287 12 A HA 0.881 5.201 4.320 0.000 0.000 0.317 12 A C -1.230 176.390 177.584 0.059 0.000 1.220 12 A CA -0.491 51.600 52.037 0.090 0.000 0.835 12 A CB 1.438 20.522 19.000 0.139 0.000 1.180 12 A HN 0.567 nan 8.150 nan 0.000 0.500 13 V N 2.002 121.939 119.914 0.039 0.000 2.735 13 V HA 0.370 4.490 4.120 0.000 0.000 0.310 13 V C 0.508 176.602 176.094 0.000 0.000 1.061 13 V CA -0.651 61.655 62.300 0.011 0.000 0.913 13 V CB 2.240 34.054 31.823 -0.015 0.000 1.005 13 V HN 0.966 nan 8.190 nan 0.000 0.428 14 S N 3.511 119.206 115.700 -0.007 0.000 2.558 14 S HA 0.146 4.616 4.470 0.000 0.000 0.291 14 S C -0.009 174.572 174.600 -0.032 0.000 1.306 14 S CA -0.153 58.034 58.200 -0.020 0.000 1.056 14 S CB 0.144 63.333 63.200 -0.018 0.000 0.836 14 S HN 0.634 nan 8.310 nan 0.000 0.504 15 L N 3.214 124.413 121.223 -0.040 0.000 2.534 15 L HA 0.384 4.724 4.340 0.000 0.000 0.271 15 L C 1.210 178.057 176.870 -0.040 0.000 1.178 15 L CA 1.140 55.956 54.840 -0.041 0.000 0.907 15 L CB -0.506 41.526 42.059 -0.044 0.000 1.164 15 L HN 0.983 nan 8.230 nan 0.000 0.482 16 G N 2.704 111.477 108.800 -0.045 0.000 2.238 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 16 G C 0.281 175.149 174.900 -0.053 0.000 0.996 16 G CA 0.124 45.196 45.100 -0.046 0.000 0.632 16 G HN 0.614 nan 8.290 nan 0.000 0.503 17 E N 0.590 120.759 120.200 -0.052 0.000 2.312 17 E HA 0.552 4.902 4.350 0.000 0.000 0.259 17 E C 0.981 177.535 176.600 -0.075 0.000 1.122 17 E CA -0.745 55.623 56.400 -0.054 0.000 0.922 17 E CB 0.537 30.212 29.700 -0.041 0.000 1.109 17 E HN 0.519 nan 8.360 nan 0.000 0.442 18 R N 0.405 120.858 120.500 -0.078 0.000 2.560 18 R HA 0.575 4.915 4.340 0.000 0.000 0.270 18 R C -1.281 174.955 176.300 -0.107 0.000 1.074 18 R CA -0.341 55.697 56.100 -0.104 0.000 1.140 18 R CB 0.988 31.232 30.300 -0.094 0.000 1.073 18 R HN 0.329 nan 8.270 nan 0.000 0.527 19 A N 1.270 124.002 122.820 -0.147 0.000 2.486 19 A HA 0.584 4.904 4.320 0.000 0.000 0.300 19 A C -0.981 176.497 177.584 -0.176 0.000 1.048 19 A CA -0.588 51.362 52.037 -0.144 0.000 0.696 19 A CB 2.020 20.925 19.000 -0.158 0.000 1.278 19 A HN 0.922 nan 8.150 nan 0.000 0.405 20 T N -0.904 113.566 114.554 -0.139 0.000 2.896 20 T HA 0.834 5.184 4.350 0.000 0.000 0.297 20 T C -0.626 174.002 174.700 -0.119 0.000 1.108 20 T CA -0.532 61.479 62.100 -0.149 0.000 1.004 20 T CB 1.168 69.978 68.868 -0.096 0.000 1.159 20 T HN 0.607 nan 8.240 nan 0.000 0.499 21 I N 1.277 121.767 120.570 -0.134 0.000 2.894 21 I HA 0.469 4.639 4.170 0.000 0.000 0.302 21 I C -0.797 175.363 176.117 0.071 0.000 1.188 21 I CA -1.112 60.164 61.300 -0.039 0.000 1.014 21 I CB 2.592 40.549 38.000 -0.071 0.000 1.242 21 I HN 0.579 nan 8.210 nan 0.000 0.430 22 N N 1.825 120.631 118.700 0.177 0.000 2.432 22 N HA 0.669 5.409 4.740 0.000 0.000 0.292 22 N C -1.603 174.126 175.510 0.366 0.000 1.193 22 N CA -0.299 52.898 53.050 0.245 0.000 0.878 22 N CB 2.305 40.887 38.487 0.158 0.000 1.252 22 N HN 0.556 nan 8.380 nan 0.000 0.520 23 c N 0.451 119.269 118.600 0.362 0.000 3.006 23 c HA 0.470 5.040 4.570 0.000 0.000 0.359 23 c C -1.628 172.633 174.090 0.286 0.000 1.103 23 c CA -0.715 55.800 56.329 0.310 0.000 1.286 23 c CB 0.551 43.233 42.510 0.287 0.000 1.694 23 c HN 0.650 nan 8.230 nan 0.000 0.511 24 K N 3.733 124.249 120.400 0.194 0.000 2.652 24 K HA 0.427 4.747 4.320 0.000 0.000 0.249 24 K C -0.466 176.204 176.600 0.116 0.000 0.986 24 K CA -0.118 56.273 56.287 0.172 0.000 0.867 24 K CB 2.014 34.588 32.500 0.123 0.000 1.201 24 K HN 0.818 nan 8.250 nan 0.000 0.450 25 S N 0.401 116.173 115.700 0.120 0.000 2.632 25 S HA 0.177 4.647 4.470 0.000 0.000 0.271 25 S C 1.052 175.673 174.600 0.035 0.000 1.260 25 S CA -0.622 57.610 58.200 0.052 0.000 1.010 25 S CB 1.552 64.765 63.200 0.023 0.000 0.965 25 S HN 0.456 nan 8.310 nan 0.000 0.534 26 S N 1.283 116.988 115.700 0.008 0.000 2.442 26 S HA -0.044 4.426 4.470 0.000 0.000 0.236 26 S C 1.119 175.707 174.600 -0.020 0.000 1.007 26 S CA 0.888 59.088 58.200 -0.001 0.000 0.965 26 S CB -0.761 62.434 63.200 -0.008 0.000 0.773 26 S HN 0.981 nan 8.310 nan 0.000 0.504 27 S N -0.096 115.599 115.700 -0.008 0.000 2.857 27 S HA -0.178 4.292 4.470 0.000 0.000 0.268 27 S C 0.840 175.421 174.600 -0.032 0.000 1.297 27 S CA 1.288 59.476 58.200 -0.020 0.000 1.280 27 S CB -1.124 62.060 63.200 -0.027 0.000 1.562 27 S HN 0.601 nan 8.310 nan 0.000 0.661 28 N N -0.236 118.443 118.700 -0.035 0.000 2.297 28 N HA 0.253 4.993 4.740 0.000 0.000 0.247 28 N C 0.424 175.877 175.510 -0.094 0.000 1.138 28 N CA 0.567 53.567 53.050 -0.085 0.000 0.813 28 N CB -0.124 38.311 38.487 -0.087 0.000 1.496 28 N HN 0.219 nan 8.380 nan 0.000 0.480 29 N N -0.016 118.659 118.700 -0.042 0.000 2.815 29 N HA -0.160 4.580 4.740 0.000 0.000 0.247 29 N C -1.070 174.414 175.510 -0.043 0.000 1.030 29 N CA 0.889 53.922 53.050 -0.027 0.000 0.881 29 N CB -0.727 37.740 38.487 -0.033 0.000 1.134 29 N HN 0.293 nan 8.380 nan 0.000 0.582 30 K N 0.903 121.237 120.400 -0.109 0.000 2.258 30 K HA 0.319 4.639 4.320 0.000 0.000 0.284 30 K C -0.115 176.511 176.600 0.043 0.000 1.051 30 K CA -0.133 56.020 56.287 -0.223 0.000 0.923 30 K CB 0.968 33.003 32.500 -0.775 0.000 1.046 30 K HN 0.011 nan 8.250 nan 0.000 0.474 31 S N 3.280 119.072 115.700 0.154 0.000 2.399 31 S HA 0.162 4.632 4.470 0.000 0.000 0.301 31 S C -0.348 174.411 174.600 0.264 0.000 1.093 31 S CA -0.660 57.731 58.200 0.317 0.000 1.077 31 S CB -0.160 63.350 63.200 0.517 0.000 0.980 31 S HN 0.311 nan 8.310 nan 0.000 0.494 32 Y N 3.614 123.938 120.300 0.040 0.000 2.601 32 Y HA 0.348 4.898 4.550 0.000 0.000 0.350 32 Y C 0.098 175.785 175.900 -0.354 0.000 1.230 32 Y CA -0.143 57.762 58.100 -0.326 0.000 1.733 32 Y CB -0.457 37.690 38.460 -0.522 0.000 1.497 32 Y HN 0.551 nan 8.280 nan 0.000 0.472 33 L N 1.791 123.016 121.223 0.003 0.000 2.505 33 L HA 0.904 5.244 4.340 0.000 0.000 0.259 33 L C -1.356 175.588 176.870 0.123 0.000 0.952 33 L CA -0.533 54.282 54.840 -0.041 0.000 0.840 33 L CB 1.631 43.341 42.059 -0.582 0.000 1.358 33 L HN 0.369 nan 8.230 nan 0.000 0.409 34 A N 2.630 125.429 122.820 -0.035 0.000 2.485 34 A HA 0.870 5.190 4.320 0.000 0.000 0.292 34 A C -2.382 175.006 177.584 -0.327 0.000 1.147 34 A CA -0.481 51.489 52.037 -0.112 0.000 0.750 34 A CB 1.309 20.204 19.000 -0.175 0.000 1.331 34 A HN 0.715 nan 8.150 nan 0.000 0.419 35 W N -0.422 120.784 121.300 -0.158 0.000 2.839 35 W HA 0.647 5.307 4.660 0.000 0.000 0.334 35 W C -1.579 174.831 176.519 -0.183 0.000 1.064 35 W CA 0.017 57.363 57.345 0.002 0.000 1.236 35 W CB 1.771 31.266 29.460 0.058 0.000 1.405 35 W HN 0.587 nan 8.180 nan 0.000 0.478 36 Y N 1.698 122.287 120.300 0.482 0.000 2.376 36 Y HA 0.322 4.872 4.550 0.000 0.000 0.340 36 Y C 0.193 176.313 175.900 0.366 0.000 0.965 36 Y CA -1.278 57.030 58.100 0.347 0.000 1.078 36 Y CB 1.881 40.514 38.460 0.289 0.000 1.193 36 Y HN 0.300 nan 8.280 nan 0.000 0.452 37 Q N 3.126 123.123 119.800 0.328 0.000 2.235 37 Q HA 0.335 4.675 4.340 0.000 0.000 0.250 37 Q C -1.152 174.860 176.000 0.021 0.000 0.909 37 Q CA -0.659 55.171 55.803 0.046 0.000 0.910 37 Q CB 1.285 30.031 28.738 0.013 0.000 1.223 37 Q HN 0.808 nan 8.270 nan 0.000 0.432 38 Q N 3.570 123.308 119.800 -0.103 0.000 2.444 38 Q HA 0.278 4.619 4.340 0.000 0.000 0.251 38 Q C -1.468 174.484 176.000 -0.080 0.000 0.939 38 Q CA -0.467 55.326 55.803 -0.017 0.000 0.740 38 Q CB 1.160 29.972 28.738 0.123 0.000 1.308 38 Q HN 0.547 nan 8.270 nan 0.000 0.461 39 K N 3.124 123.481 120.400 -0.072 0.000 2.168 39 K HA 0.378 4.698 4.320 0.000 0.000 0.258 39 K C -2.385 174.192 176.600 -0.039 0.000 1.010 39 K CA -1.624 54.625 56.287 -0.064 0.000 0.929 39 K CB 0.222 32.694 32.500 -0.047 0.000 0.998 39 K HN 0.375 nan 8.250 nan 0.000 0.479 40 P HA -0.043 nan 4.420 nan 0.000 0.267 40 P C 0.249 177.534 177.300 -0.025 0.000 1.200 40 P CA 0.441 63.525 63.100 -0.027 0.000 0.772 40 P CB 0.364 32.044 31.700 -0.034 0.000 0.855 41 G N 0.327 109.114 108.800 -0.021 0.000 2.321 41 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 41 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 41 G C -0.056 174.829 174.900 -0.025 0.000 1.018 41 G CA 0.276 45.362 45.100 -0.023 0.000 0.855 41 G HN 0.691 nan 8.290 nan 0.000 0.507 42 Q N -0.623 119.162 119.800 -0.025 0.000 2.377 42 Q HA 0.503 4.843 4.340 0.000 0.000 0.279 42 Q C -2.561 173.422 176.000 -0.028 0.000 1.049 42 Q CA -2.017 53.771 55.803 -0.025 0.000 0.825 42 Q CB 2.862 31.587 28.738 -0.022 0.000 1.401 42 Q HN 0.171 nan 8.270 nan 0.000 0.404 43 P HA 0.209 nan 4.420 nan 0.000 0.272 43 P C -2.636 174.652 177.300 -0.019 0.000 1.240 43 P CA -1.063 62.012 63.100 -0.041 0.000 0.791 43 P CB -0.209 31.468 31.700 -0.038 0.000 0.978 44 P HA 0.261 nan 4.420 nan 0.000 0.272 44 P C -0.412 176.954 177.300 0.109 0.000 1.230 44 P CA 0.041 63.172 63.100 0.051 0.000 0.788 44 P CB 0.481 32.178 31.700 -0.006 0.000 0.949 45 K N 1.736 122.234 120.400 0.164 0.000 2.324 45 K HA 0.423 4.743 4.320 0.000 0.000 0.253 45 K C -1.088 175.614 176.600 0.170 0.000 0.932 45 K CA -1.002 55.362 56.287 0.129 0.000 0.799 45 K CB 0.957 33.478 32.500 0.034 0.000 1.154 45 K HN 0.253 nan 8.250 nan 0.000 0.425 46 L N 6.001 127.283 121.223 0.100 0.000 2.418 46 L HA 0.152 4.492 4.340 0.000 0.000 0.274 46 L C 0.014 176.791 176.870 -0.155 0.000 1.135 46 L CA 0.486 55.233 54.840 -0.156 0.000 0.870 46 L CB 0.379 42.357 42.059 -0.135 0.000 1.154 46 L HN 0.856 nan 8.230 nan 0.000 0.462 47 L N 4.900 126.010 121.223 -0.188 0.000 2.379 47 L HA 0.272 4.612 4.340 0.000 0.000 0.190 47 L C 0.068 176.857 176.870 -0.135 0.000 1.111 47 L CA 0.073 54.807 54.840 -0.176 0.000 0.820 47 L CB 0.031 41.996 42.059 -0.156 0.000 1.046 47 L HN 0.446 nan 8.230 nan 0.000 0.485 48 I N -0.606 119.937 120.570 -0.045 0.000 2.646 48 I HA 0.325 4.495 4.170 0.000 0.000 0.299 48 I C -0.842 175.277 176.117 0.003 0.000 1.036 48 I CA -0.723 60.567 61.300 -0.017 0.000 1.074 48 I CB 1.656 39.776 38.000 0.201 0.000 1.258 48 I HN 0.047 nan 8.210 nan 0.000 0.430 49 Y N 1.345 121.643 120.300 -0.004 0.000 2.609 49 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 49 Y C -0.653 175.331 175.900 0.141 0.000 1.058 49 Y CA -2.038 56.035 58.100 -0.044 0.000 1.055 49 Y CB 0.571 38.854 38.460 -0.295 0.000 1.292 49 Y HN 0.589 nan 8.280 nan 0.000 0.476 50 W N 1.497 123.049 121.300 0.420 0.000 5.692 50 W HA -0.248 4.412 4.660 0.000 0.000 0.371 50 W C 1.177 177.793 176.519 0.162 0.000 1.354 50 W CA 2.881 60.331 57.345 0.176 0.000 0.955 50 W CB -1.893 27.669 29.460 0.171 0.000 2.465 50 W HN 1.687 nan 8.180 nan 0.000 1.554 51 A N -2.158 120.886 122.820 0.374 0.000 4.109 51 A HA -0.281 4.039 4.320 0.000 0.000 0.250 51 A C 1.034 178.841 177.584 0.372 0.000 0.772 51 A CA 2.656 54.930 52.037 0.395 0.000 1.320 51 A CB -1.827 17.485 19.000 0.519 0.000 1.076 51 A HN 1.634 nan 8.150 nan 0.000 0.723 52 S N -2.205 113.652 115.700 0.261 0.000 2.645 52 S HA 0.546 5.016 4.470 0.000 0.000 0.168 52 S C -0.483 174.157 174.600 0.066 0.000 0.988 52 S CA 0.539 58.836 58.200 0.162 0.000 1.132 52 S CB 0.025 63.318 63.200 0.156 0.000 1.691 52 S HN 1.224 nan 8.310 nan 0.000 0.457 53 T N 1.982 116.497 114.554 -0.064 0.000 3.186 53 T HA 0.396 4.746 4.350 0.000 0.000 0.320 53 T C -0.238 174.209 174.700 -0.420 0.000 0.955 53 T CA -0.571 61.377 62.100 -0.252 0.000 1.030 53 T CB 1.205 69.842 68.868 -0.385 0.000 1.013 53 T HN 0.437 nan 8.240 nan 0.000 0.454 54 R N 2.026 122.395 120.500 -0.219 0.000 2.583 54 R HA 0.083 4.423 4.340 0.000 0.000 0.274 54 R C 0.529 176.678 176.300 -0.251 0.000 0.998 54 R CA -0.060 55.932 56.100 -0.181 0.000 1.081 54 R CB 0.394 30.648 30.300 -0.076 0.000 0.940 54 R HN 0.549 nan 8.270 nan 0.000 0.413 55 E N 2.241 122.319 120.200 -0.203 0.000 2.338 55 E HA -0.030 4.320 4.350 0.000 0.000 0.272 55 E C -0.702 175.872 176.600 -0.043 0.000 1.029 55 E CA -0.033 56.309 56.400 -0.097 0.000 0.872 55 E CB 1.082 30.750 29.700 -0.054 0.000 1.015 55 E HN 0.414 nan 8.360 nan 0.000 0.417 56 S N 3.580 119.285 115.700 0.009 0.000 3.361 56 S HA 0.132 4.602 4.470 0.000 0.000 0.396 56 S C 1.028 175.622 174.600 -0.009 0.000 1.165 56 S CA 1.305 59.510 58.200 0.007 0.000 1.192 56 S CB -1.320 61.894 63.200 0.023 0.000 0.843 56 S HN 1.028 nan 8.310 nan 0.000 0.528 57 G N 3.120 111.912 108.800 -0.014 0.000 2.352 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.204 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.204 57 G C 0.095 174.980 174.900 -0.025 0.000 1.004 57 G CA -0.221 44.870 45.100 -0.015 0.000 0.648 57 G HN 0.987 nan 8.290 nan 0.000 0.491 58 V N 4.599 124.483 119.914 -0.051 0.000 2.585 58 V HA 0.351 4.471 4.120 0.000 0.000 0.296 58 V C -0.899 175.193 176.094 -0.003 0.000 1.035 58 V CA -0.662 61.589 62.300 -0.082 0.000 1.084 58 V CB 0.851 32.575 31.823 -0.166 0.000 0.953 58 V HN 0.355 nan 8.190 nan 0.000 0.483 59 P HA 0.030 nan 4.420 nan 0.000 0.267 59 P C 0.173 177.576 177.300 0.172 0.000 1.200 59 P CA -0.080 63.099 63.100 0.133 0.000 0.772 59 P CB 0.515 32.340 31.700 0.207 0.000 0.855 60 D N 2.298 122.757 120.400 0.099 0.000 2.352 60 D HA -0.101 4.539 4.640 0.000 0.000 0.232 60 D C 1.192 177.526 176.300 0.056 0.000 1.055 60 D CA 0.230 54.272 54.000 0.071 0.000 0.891 60 D CB -0.218 40.601 40.800 0.032 0.000 0.897 60 D HN 0.534 nan 8.370 nan 0.000 0.529 61 R N -0.234 120.304 120.500 0.064 0.000 2.313 61 R HA 0.108 4.448 4.340 0.000 0.000 0.199 61 R C -0.143 176.033 176.300 -0.207 0.000 0.958 61 R CA -0.106 55.947 56.100 -0.078 0.000 1.047 61 R CB -0.341 29.878 30.300 -0.135 0.000 0.955 61 R HN -0.060 nan 8.270 nan 0.000 0.481 62 F N 1.765 121.669 119.950 -0.077 0.000 2.420 62 F HA 0.372 4.899 4.527 0.000 0.000 0.342 62 F C 0.294 176.027 175.800 -0.111 0.000 1.113 62 F CA -0.439 57.493 58.000 -0.114 0.000 1.059 62 F CB 1.875 40.817 39.000 -0.097 0.000 1.128 62 F HN 0.065 nan 8.300 nan 0.000 0.475 63 S N 1.203 116.906 115.700 0.005 0.000 2.556 63 S HA 0.930 5.400 4.470 0.000 0.000 0.271 63 S C -0.721 173.842 174.600 -0.062 0.000 1.135 63 S CA -0.861 57.328 58.200 -0.018 0.000 0.858 63 S CB 1.764 64.943 63.200 -0.035 0.000 1.114 63 S HN 0.934 nan 8.310 nan 0.000 0.468 64 G N 0.346 109.149 108.800 0.005 0.000 2.533 64 G HA2 0.795 4.755 3.960 0.000 0.000 0.304 64 G HA3 0.795 4.755 3.960 0.000 0.000 0.304 64 G C -0.752 174.232 174.900 0.139 0.000 1.263 64 G CA -0.486 44.655 45.100 0.068 0.000 0.964 64 G HN 1.599 nan 8.290 nan 0.000 0.479 65 S N -1.207 114.619 115.700 0.210 0.000 2.688 65 S HA 0.950 5.420 4.470 0.000 0.000 0.275 65 S C 0.055 174.775 174.600 0.200 0.000 1.175 65 S CA 0.071 58.372 58.200 0.169 0.000 0.818 65 S CB 1.471 64.715 63.200 0.073 0.000 1.157 65 S HN 2.687 nan 8.310 nan 0.000 0.482 66 G N -0.064 108.759 108.800 0.038 0.000 2.592 66 G HA2 0.435 4.395 3.960 0.000 0.000 0.684 66 G HA3 0.435 4.395 3.960 0.000 0.000 0.684 66 G C -0.432 174.277 174.900 -0.318 0.000 1.291 66 G CA 0.211 45.181 45.100 -0.218 0.000 0.891 66 G HN 2.426 nan 8.290 nan 0.000 0.544 67 S N -1.665 113.649 115.700 -0.643 0.000 2.611 67 S HA 0.912 5.382 4.470 0.000 0.000 0.268 67 S C 1.374 175.732 174.600 -0.403 0.000 1.156 67 S CA 0.689 58.671 58.200 -0.362 0.000 0.817 67 S CB 1.197 64.345 63.200 -0.086 0.000 1.122 67 S HN 3.075 nan 8.310 nan 0.000 0.466 68 G N 1.521 110.306 108.800 -0.024 0.000 4.230 68 G HA2 -0.408 3.552 3.960 0.000 0.000 0.340 68 G HA3 -0.408 3.552 3.960 0.000 0.000 0.340 68 G C 0.969 175.927 174.900 0.097 0.000 1.315 68 G CA 2.183 47.295 45.100 0.020 0.000 1.033 68 G HN 2.161 nan 8.290 nan 0.000 0.741 69 T N -2.982 111.552 114.554 -0.033 0.000 2.954 69 T HA 0.380 4.730 4.350 0.000 0.000 0.252 69 T C 0.239 174.988 174.700 0.082 0.000 0.983 69 T CA 0.805 62.964 62.100 0.099 0.000 0.941 69 T CB 0.889 69.781 68.868 0.039 0.000 1.141 69 T HN 0.454 nan 8.240 nan 0.000 0.500 70 D N 0.851 121.117 120.400 -0.224 0.000 2.217 70 D HA 0.643 5.283 4.640 0.000 0.000 0.243 70 D C -1.325 174.701 176.300 -0.458 0.000 1.054 70 D CA -0.237 53.677 54.000 -0.143 0.000 0.838 70 D CB 1.610 42.356 40.800 -0.090 0.000 1.162 70 D HN 0.208 nan 8.370 nan 0.000 0.472 71 F N -0.200 119.845 119.950 0.158 0.000 2.626 71 F HA 0.435 4.962 4.527 0.000 0.000 0.311 71 F C 0.250 176.242 175.800 0.320 0.000 1.088 71 F CA -0.839 57.309 58.000 0.247 0.000 0.949 71 F CB 2.352 41.531 39.000 0.297 0.000 1.322 71 F HN 0.047 nan 8.300 nan 0.000 0.461 72 T N 0.252 115.100 114.554 0.489 0.000 3.071 72 T HA 0.597 4.947 4.350 0.000 0.000 0.311 72 T C -1.550 173.102 174.700 -0.081 0.000 1.042 72 T CA -0.679 61.555 62.100 0.224 0.000 1.028 72 T CB 1.460 70.373 68.868 0.075 0.000 1.068 72 T HN 0.562 nan 8.240 nan 0.000 0.451 73 L N 2.720 123.555 121.223 -0.646 0.000 2.350 73 L HA 0.784 5.124 4.340 0.000 0.000 0.275 73 L C -0.347 176.204 176.870 -0.531 0.000 1.099 73 L CA 0.575 54.791 54.840 -1.041 0.000 0.808 73 L CB 1.369 42.359 42.059 -1.782 0.000 1.149 73 L HN 1.012 nan 8.230 nan 0.000 0.442 74 T N 6.114 120.418 114.554 -0.416 0.000 3.293 74 T HA 0.474 4.824 4.350 0.000 0.000 0.320 74 T C -0.503 173.984 174.700 -0.357 0.000 0.995 74 T CA -0.182 61.731 62.100 -0.313 0.000 1.041 74 T CB 0.554 69.302 68.868 -0.200 0.000 1.058 74 T HN 0.410 nan 8.240 nan 0.000 0.453 75 I N 3.334 123.645 120.570 -0.431 0.000 2.347 75 I HA 0.289 4.459 4.170 0.000 0.000 0.283 75 I C 1.074 176.980 176.117 -0.350 0.000 1.058 75 I CA -0.769 60.196 61.300 -0.558 0.000 1.202 75 I CB 0.733 38.293 38.000 -0.733 0.000 1.386 75 I HN 0.644 nan 8.210 nan 0.000 0.475 76 S N 3.842 119.379 115.700 -0.271 0.000 2.566 76 S HA 0.143 4.613 4.470 0.000 0.000 0.280 76 S C 1.240 175.729 174.600 -0.185 0.000 1.343 76 S CA 0.042 58.132 58.200 -0.182 0.000 1.036 76 S CB 1.298 64.418 63.200 -0.133 0.000 0.866 76 S HN 1.112 nan 8.310 nan 0.000 0.526 77 S N 2.167 117.789 115.700 -0.130 0.000 1.706 77 S HA -0.376 4.094 4.470 0.000 0.000 0.229 77 S C 0.825 175.357 174.600 -0.113 0.000 0.861 77 S CA 1.944 60.080 58.200 -0.107 0.000 1.488 77 S CB -2.173 60.972 63.200 -0.093 0.000 1.943 77 S HN 2.453 nan 8.310 nan 0.000 0.533 78 L N -1.434 119.691 121.223 -0.162 0.000 4.993 78 L HA -0.044 4.296 4.340 0.000 0.000 0.053 78 L C -0.142 176.674 176.870 -0.091 0.000 3.697 78 L CA 3.196 57.952 54.840 -0.141 0.000 1.047 78 L CB -2.031 39.972 42.059 -0.093 0.000 3.289 78 L HN 1.852 nan 8.230 nan 0.000 1.066 79 Q N -2.114 117.656 119.800 -0.051 0.000 1.603 79 Q HA 0.059 4.399 4.340 0.000 0.000 0.059 79 Q C 0.497 176.496 176.000 -0.000 0.000 1.273 79 Q CA 1.378 57.168 55.803 -0.021 0.000 0.200 79 Q CB -1.611 27.122 28.738 -0.008 0.000 4.956 79 Q HN 1.429 nan 8.270 nan 0.000 0.295 80 A N 1.084 123.905 122.820 0.001 0.000 1.930 80 A HA -0.114 4.206 4.320 0.000 0.000 0.217 80 A C 1.215 178.811 177.584 0.020 0.000 1.175 80 A CA 1.855 53.893 52.037 0.001 0.000 0.627 80 A CB -0.198 18.797 19.000 -0.009 0.000 0.815 80 A HN 0.587 nan 8.150 nan 0.000 0.443 81 E N 0.074 120.297 120.200 0.038 0.000 2.438 81 E HA -0.002 4.348 4.350 0.000 0.000 0.192 81 E C -0.339 176.323 176.600 0.103 0.000 1.110 81 E CA 0.286 56.719 56.400 0.056 0.000 0.893 81 E CB 0.024 29.760 29.700 0.060 0.000 0.990 81 E HN 0.428 nan 8.360 nan 0.000 0.490 82 D N 0.047 120.518 120.400 0.118 0.000 2.479 82 D HA 0.048 4.688 4.640 0.000 0.000 0.218 82 D C -0.485 175.937 176.300 0.204 0.000 1.177 82 D CA -0.038 54.095 54.000 0.222 0.000 0.830 82 D CB 0.869 41.791 40.800 0.202 0.000 1.014 82 D HN -0.076 nan 8.370 nan 0.000 0.503 83 V N 1.424 121.396 119.914 0.096 0.000 2.397 83 V HA 0.609 4.729 4.120 0.000 0.000 0.262 83 V C 0.377 176.473 176.094 0.003 0.000 1.047 83 V CA -0.034 62.304 62.300 0.064 0.000 1.003 83 V CB 0.087 31.918 31.823 0.013 0.000 1.037 83 V HN 0.246 nan 8.190 nan 0.000 0.480 84 A N 4.400 127.199 122.820 -0.035 0.000 2.590 84 A HA 0.650 4.970 4.320 0.000 0.000 0.294 84 A C -0.990 176.388 177.584 -0.343 0.000 1.046 84 A CA -0.655 51.248 52.037 -0.224 0.000 0.684 84 A CB 1.070 19.861 19.000 -0.348 0.000 1.279 84 A HN 0.453 nan 8.150 nan 0.000 0.415 85 V N 1.660 121.417 119.914 -0.262 0.000 2.521 85 V HA 0.255 4.375 4.120 0.000 0.000 0.286 85 V C -0.715 175.146 176.094 -0.388 0.000 1.034 85 V CA 0.586 62.731 62.300 -0.258 0.000 1.045 85 V CB -0.420 31.262 31.823 -0.235 0.000 0.974 85 V HN 0.635 nan 8.190 nan 0.000 0.480 86 Y N 4.339 124.583 120.300 -0.092 0.000 2.335 86 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 86 Y C -0.233 175.707 175.900 0.067 0.000 0.977 86 Y CA -0.558 57.600 58.100 0.096 0.000 1.114 86 Y CB 1.295 39.865 38.460 0.182 0.000 1.182 86 Y HN 0.529 nan 8.280 nan 0.000 0.463 87 Y N 1.479 122.095 120.300 0.526 0.000 2.487 87 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 87 Y C 0.015 176.180 175.900 0.441 0.000 1.076 87 Y CA -1.390 56.977 58.100 0.445 0.000 1.115 87 Y CB 1.444 40.115 38.460 0.352 0.000 1.235 87 Y HN 0.687 nan 8.280 nan 0.000 0.468 88 c N 1.788 120.543 118.600 0.257 0.000 2.298 88 c HA 0.625 5.195 4.570 0.000 0.000 0.323 88 c C -0.639 173.369 174.090 -0.138 0.000 1.284 88 c CA -0.771 55.324 56.329 -0.391 0.000 1.577 88 c CB 0.348 42.223 42.510 -1.058 0.000 2.249 88 c HN 0.891 nan 8.230 nan 0.000 0.497 89 Q N 3.178 122.896 119.800 -0.137 0.000 2.322 89 Q HA 0.483 4.823 4.340 0.000 0.000 0.265 89 Q C -0.680 175.211 176.000 -0.181 0.000 0.985 89 Q CA -0.107 55.534 55.803 -0.270 0.000 0.849 89 Q CB 1.547 30.012 28.738 -0.455 0.000 1.274 89 Q HN 0.922 nan 8.270 nan 0.000 0.449 90 Q N 2.669 122.361 119.800 -0.180 0.000 2.279 90 Q HA 0.228 4.568 4.340 0.000 0.000 0.256 90 Q C -1.366 174.689 176.000 0.091 0.000 0.937 90 Q CA -0.273 55.496 55.803 -0.057 0.000 0.933 90 Q CB 0.486 29.166 28.738 -0.097 0.000 1.189 90 Q HN 0.621 nan 8.270 nan 0.000 0.417 91 Y N 1.553 121.866 120.300 0.021 0.000 2.525 91 Y HA 0.370 4.920 4.550 0.000 0.000 0.365 91 Y C -0.828 175.193 175.900 0.201 0.000 0.929 91 Y CA -1.542 56.603 58.100 0.076 0.000 1.196 91 Y CB -0.473 38.024 38.460 0.061 0.000 1.232 91 Y HN 0.779 nan 8.280 nan 0.000 0.613 92 Y N 1.630 121.881 120.300 -0.082 0.000 2.259 92 Y HA 0.325 4.875 4.550 0.000 0.000 0.285 92 Y C 0.676 176.480 175.900 -0.159 0.000 1.130 92 Y CA 0.736 58.716 58.100 -0.200 0.000 1.144 92 Y CB 0.320 38.695 38.460 -0.142 0.000 1.093 92 Y HN 0.292 nan 8.280 nan 0.000 0.507 93 S N 1.080 116.947 115.700 0.278 0.000 2.513 93 S HA 0.778 5.248 4.470 0.000 0.000 0.299 93 S C -0.547 174.099 174.600 0.077 0.000 1.087 93 S CA -0.583 57.699 58.200 0.138 0.000 1.012 93 S CB 1.546 64.889 63.200 0.240 0.000 1.044 93 S HN 0.603 nan 8.310 nan 0.000 0.485 94 A N 3.555 126.396 122.820 0.036 0.000 2.425 94 A HA 0.616 4.936 4.320 0.000 0.000 0.242 94 A C -1.862 175.738 177.584 0.026 0.000 1.077 94 A CA -1.122 50.931 52.037 0.027 0.000 0.781 94 A CB -0.819 18.190 19.000 0.015 0.000 1.020 94 A HN 0.816 nan 8.150 nan 0.000 0.494 95 P HA 0.305 nan 4.420 nan 0.000 0.280 95 P C -0.629 176.678 177.300 0.011 0.000 1.244 95 P CA -0.239 62.873 63.100 0.019 0.000 0.784 95 P CB 0.482 32.194 31.700 0.020 0.000 0.913 96 L N 2.517 123.741 121.223 0.001 0.000 2.525 96 L HA 0.134 4.474 4.340 0.000 0.000 0.278 96 L C 1.320 178.135 176.870 -0.092 0.000 1.218 96 L CA 0.633 55.443 54.840 -0.051 0.000 0.878 96 L CB -0.324 41.689 42.059 -0.076 0.000 1.127 96 L HN 0.568 nan 8.230 nan 0.000 0.492 97 T N -0.881 113.569 114.554 -0.172 0.000 2.906 97 T HA 0.718 5.068 4.350 0.000 0.000 0.295 97 T C -0.635 173.884 174.700 -0.302 0.000 1.075 97 T CA -0.778 61.258 62.100 -0.108 0.000 1.005 97 T CB 1.612 70.472 68.868 -0.014 0.000 1.136 97 T HN 0.152 nan 8.240 nan 0.000 0.498 98 F N -0.136 119.802 119.950 -0.021 0.000 2.575 98 F HA 0.747 5.274 4.527 0.000 0.000 0.330 98 F C 1.141 176.977 175.800 0.060 0.000 1.056 98 F CA -0.725 57.274 58.000 -0.001 0.000 0.964 98 F CB 1.547 40.500 39.000 -0.078 0.000 1.258 98 F HN 1.009 nan 8.300 nan 0.000 0.484 99 G N -0.219 108.772 108.800 0.318 0.000 2.562 99 G HA2 0.402 4.362 3.960 0.000 0.000 0.275 99 G HA3 0.402 4.362 3.960 0.000 0.000 0.275 99 G C 0.951 176.048 174.900 0.328 0.000 1.196 99 G CA -0.243 45.005 45.100 0.248 0.000 0.908 99 G HN 0.913 nan 8.290 nan 0.000 0.524 100 G N -0.671 108.264 108.800 0.225 0.000 2.469 100 G HA2 0.360 4.320 3.960 0.000 0.000 0.219 100 G HA3 0.360 4.320 3.960 0.000 0.000 0.219 100 G C 1.041 176.069 174.900 0.214 0.000 1.150 100 G CA 1.277 46.499 45.100 0.205 0.000 0.763 100 G HN 2.087 nan 8.290 nan 0.000 0.561 101 G N -3.267 105.606 108.800 0.121 0.000 2.392 101 G HA2 0.368 4.328 3.960 0.000 0.000 0.677 101 G HA3 0.368 4.328 3.960 0.000 0.000 0.677 101 G C -0.779 174.093 174.900 -0.047 0.000 1.334 101 G CA -0.210 44.783 45.100 -0.178 0.000 0.961 101 G HN 0.766 nan 8.290 nan 0.000 0.616 102 T N 0.887 115.400 114.554 -0.068 0.000 3.186 102 T HA 0.393 4.744 4.350 0.000 0.000 0.320 102 T C -0.134 174.606 174.700 0.067 0.000 0.955 102 T CA -0.665 61.468 62.100 0.055 0.000 1.030 102 T CB 1.398 70.349 68.868 0.139 0.000 1.013 102 T HN 0.701 nan 8.240 nan 0.000 0.454 103 K N 3.283 123.709 120.400 0.044 0.000 2.349 103 K HA 0.430 4.750 4.320 0.000 0.000 0.288 103 K C -0.720 175.946 176.600 0.110 0.000 1.058 103 K CA -0.256 56.066 56.287 0.058 0.000 0.953 103 K CB 0.466 32.996 32.500 0.050 0.000 0.997 103 K HN 0.320 nan 8.250 nan 0.000 0.477 104 V N 6.163 126.169 119.914 0.153 0.000 2.357 104 V HA 0.178 4.298 4.120 0.000 0.000 0.284 104 V C -0.278 175.898 176.094 0.136 0.000 1.018 104 V CA -0.584 61.817 62.300 0.169 0.000 0.841 104 V CB 1.216 33.206 31.823 0.278 0.000 0.991 104 V HN 0.879 nan 8.190 nan 0.000 0.437 105 E N 5.395 125.671 120.200 0.127 0.000 2.244 105 E HA 0.613 4.963 4.350 0.000 0.000 0.266 105 E C -0.962 175.706 176.600 0.112 0.000 0.914 105 E CA -1.016 55.466 56.400 0.136 0.000 0.794 105 E CB 2.581 32.416 29.700 0.225 0.000 1.210 105 E HN 0.475 nan 8.360 nan 0.000 0.414 106 I N 2.317 122.934 120.570 0.078 0.000 2.379 106 I HA 0.066 4.236 4.170 0.000 0.000 0.290 106 I C 0.467 176.577 176.117 -0.012 0.000 1.063 106 I CA -0.381 60.929 61.300 0.016 0.000 1.351 106 I CB 0.551 38.531 38.000 -0.034 0.000 1.410 106 I HN 0.522 nan 8.210 nan 0.000 0.505 107 K N 7.629 128.038 120.400 0.014 0.000 2.416 107 K HA 0.136 4.456 4.320 0.000 0.000 0.283 107 K C -0.138 176.367 176.600 -0.158 0.000 1.037 107 K CA 0.004 56.305 56.287 0.024 0.000 0.995 107 K CB 0.619 33.162 32.500 0.072 0.000 0.938 107 K HN 0.532 nan 8.250 nan 0.000 0.475 108 R N 1.743 121.975 120.500 -0.446 0.000 2.939 108 R HA 0.273 4.613 4.340 0.000 0.000 0.254 108 R C -0.847 175.328 176.300 -0.208 0.000 1.123 108 R CA -0.533 55.258 56.100 -0.515 0.000 1.020 108 R CB 1.599 31.304 30.300 -0.991 0.000 1.206 108 R HN 0.812 nan 8.270 nan 0.000 0.491 109 T N -0.199 114.290 114.554 -0.109 0.000 2.863 109 T HA 0.185 4.535 4.350 0.000 0.000 0.299 109 T C 0.480 175.251 174.700 0.120 0.000 0.973 109 T CA -0.600 61.514 62.100 0.023 0.000 0.994 109 T CB -0.085 68.789 68.868 0.009 0.000 0.961 109 T HN 0.296 nan 8.240 nan 0.000 0.552 110 V N 2.910 122.967 119.914 0.239 0.000 3.067 110 V HA 0.054 4.174 4.120 0.000 0.000 0.285 110 V C 1.052 177.277 176.094 0.218 0.000 1.308 110 V CA 1.026 63.497 62.300 0.285 0.000 1.374 110 V CB -1.957 29.946 31.823 0.134 0.000 0.808 110 V HN 1.183 nan 8.190 nan 0.000 0.448 111 A N 4.697 127.700 122.820 0.304 0.000 2.373 111 A HA 1.030 5.350 4.320 0.000 0.000 0.291 111 A C 0.036 177.798 177.584 0.296 0.000 1.171 111 A CA -0.200 51.984 52.037 0.244 0.000 0.922 111 A CB 1.690 20.828 19.000 0.230 0.000 1.400 111 A HN 1.726 nan 8.150 nan 0.000 0.474 112 A N 0.440 123.397 122.820 0.228 0.000 2.386 112 A HA 0.803 5.123 4.320 0.000 0.000 0.311 112 A C -2.931 174.734 177.584 0.136 0.000 1.068 112 A CA -1.768 50.386 52.037 0.194 0.000 0.743 112 A CB 0.929 19.983 19.000 0.091 0.000 1.258 112 A HN 0.565 nan 8.150 nan 0.000 0.429 113 P HA 0.121 nan 4.420 nan 0.000 0.268 113 P C -0.067 177.161 177.300 -0.119 0.000 1.204 113 P CA 0.161 63.216 63.100 -0.074 0.000 0.768 113 P CB 0.862 32.349 31.700 -0.356 0.000 0.842 114 S N 1.283 116.879 115.700 -0.173 0.000 2.994 114 S HA 0.117 4.587 4.470 0.000 0.000 0.247 114 S C 0.584 174.735 174.600 -0.749 0.000 1.323 114 S CA -0.551 57.426 58.200 -0.372 0.000 1.246 114 S CB -0.922 62.069 63.200 -0.348 0.000 0.994 114 S HN 0.260 nan 8.310 nan 0.000 0.484 115 V N 2.663 122.307 119.914 -0.451 0.000 2.678 115 V HA -0.078 4.042 4.120 0.000 0.000 0.304 115 V C 0.243 176.076 176.094 -0.434 0.000 1.086 115 V CA 1.070 63.134 62.300 -0.392 0.000 1.246 115 V CB -0.833 30.854 31.823 -0.227 0.000 0.861 115 V HN 0.490 nan 8.190 nan 0.000 0.491 116 F N 3.922 123.825 119.950 -0.078 0.000 2.746 116 F HA 0.839 5.366 4.527 0.000 0.000 0.378 116 F C 0.020 175.694 175.800 -0.210 0.000 1.165 116 F CA -1.119 56.773 58.000 -0.179 0.000 1.089 116 F CB 1.755 40.588 39.000 -0.279 0.000 1.439 116 F HN 0.339 nan 8.300 nan 0.000 0.516 117 I N -0.036 120.449 120.570 -0.143 0.000 2.841 117 I HA 0.463 4.633 4.170 0.000 0.000 0.298 117 I C -2.023 173.807 176.117 -0.479 0.000 1.304 117 I CA -0.534 60.682 61.300 -0.140 0.000 1.019 117 I CB 1.898 39.919 38.000 0.035 0.000 1.282 117 I HN 0.325 nan 8.210 nan 0.000 0.432 118 F N 7.402 127.350 119.950 -0.002 0.000 2.529 118 F HA 0.710 5.237 4.527 0.000 0.000 0.320 118 F C -2.360 173.251 175.800 -0.315 0.000 1.118 118 F CA -1.619 56.302 58.000 -0.131 0.000 0.915 118 F CB 2.012 40.983 39.000 -0.049 0.000 1.161 118 F HN 0.196 nan 8.300 nan 0.000 0.445 119 P HA 0.295 nan 4.420 nan 0.000 0.290 119 P C -2.784 174.397 177.300 -0.199 0.000 1.283 119 P CA -2.286 60.468 63.100 -0.578 0.000 0.869 119 P CB 0.987 32.248 31.700 -0.732 0.000 1.100 120 P HA -0.030 nan 4.420 nan 0.000 0.256 120 P C 0.449 177.686 177.300 -0.105 0.000 1.189 120 P CA 0.483 63.465 63.100 -0.197 0.000 0.808 120 P CB -0.283 31.160 31.700 -0.428 0.000 0.793 121 S N 2.542 118.195 115.700 -0.078 0.000 2.553 121 S HA -0.073 4.397 4.470 0.000 0.000 0.271 121 S C 1.011 175.597 174.600 -0.023 0.000 1.362 121 S CA -0.066 58.109 58.200 -0.042 0.000 1.010 121 S CB 0.385 63.557 63.200 -0.047 0.000 0.865 121 S HN 0.359 nan 8.310 nan 0.000 0.543 122 D N 1.186 121.586 120.400 -0.000 0.000 2.144 122 D HA -0.087 4.553 4.640 0.000 0.000 0.199 122 D C 1.884 178.185 176.300 0.003 0.000 0.984 122 D CA 1.624 55.633 54.000 0.015 0.000 0.834 122 D CB -0.294 40.518 40.800 0.020 0.000 0.955 122 D HN 0.796 nan 8.370 nan 0.000 0.465 123 E N 0.424 120.617 120.200 -0.011 0.000 2.072 123 E HA -0.190 4.160 4.350 0.000 0.000 0.191 123 E C 2.078 178.664 176.600 -0.023 0.000 0.985 123 E CA 0.652 57.043 56.400 -0.016 0.000 0.801 123 E CB -0.099 29.588 29.700 -0.022 0.000 0.750 123 E HN 0.306 nan 8.360 nan 0.000 0.452 124 Q N 0.908 120.685 119.800 -0.039 0.000 2.124 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 124 Q C 2.153 178.125 176.000 -0.046 0.000 0.977 124 Q CA 0.948 56.720 55.803 -0.052 0.000 0.850 124 Q CB 0.009 28.698 28.738 -0.082 0.000 0.901 124 Q HN 0.287 nan 8.270 nan 0.000 0.429 125 L N 0.457 121.658 121.223 -0.036 0.000 2.275 125 L HA -0.122 4.218 4.340 0.000 0.000 0.215 125 L C 1.792 178.671 176.870 0.016 0.000 1.119 125 L CA 0.930 55.766 54.840 -0.007 0.000 0.790 125 L CB -0.122 41.960 42.059 0.037 0.000 0.919 125 L HN 0.099 nan 8.230 nan 0.000 0.443 126 K N -0.908 119.497 120.400 0.008 0.000 2.569 126 K HA 0.015 4.335 4.320 0.000 0.000 0.193 126 K C 1.017 177.619 176.600 0.003 0.000 1.026 126 K CA 0.151 56.445 56.287 0.011 0.000 1.093 126 K CB 0.162 32.667 32.500 0.008 0.000 0.849 126 K HN -0.013 nan 8.250 nan 0.000 0.509 127 S N -0.230 115.468 115.700 -0.003 0.000 2.740 127 S HA 0.248 4.718 4.470 0.000 0.000 0.244 127 S C 0.692 175.287 174.600 -0.008 0.000 1.101 127 S CA 0.169 58.364 58.200 -0.008 0.000 1.123 127 S CB 0.285 63.474 63.200 -0.018 0.000 1.012 127 S HN 0.499 nan 8.310 nan 0.000 0.491 128 G N 1.378 110.180 108.800 0.003 0.000 2.225 128 G HA2 -0.247 3.713 3.960 0.000 0.000 0.272 128 G HA3 -0.247 3.713 3.960 0.000 0.000 0.272 128 G C 0.276 175.176 174.900 0.001 0.000 0.996 128 G CA 1.054 46.159 45.100 0.008 0.000 0.710 128 G HN 0.863 nan 8.290 nan 0.000 0.522 129 T N -1.555 112.988 114.554 -0.018 0.000 2.816 129 T HA 0.860 5.210 4.350 0.000 0.000 0.299 129 T C -0.851 173.793 174.700 -0.093 0.000 1.230 129 T CA 0.669 62.743 62.100 -0.044 0.000 1.007 129 T CB 1.657 70.495 68.868 -0.049 0.000 1.289 129 T HN 1.764 nan 8.240 nan 0.000 0.508 130 A N 1.299 124.030 122.820 -0.148 0.000 2.594 130 A HA 0.798 5.118 4.320 0.000 0.000 0.295 130 A C -1.165 176.261 177.584 -0.264 0.000 1.071 130 A CA -0.617 51.255 52.037 -0.276 0.000 0.685 130 A CB 1.753 20.432 19.000 -0.535 0.000 1.285 130 A HN 0.753 nan 8.150 nan 0.000 0.405 131 S N -0.298 115.238 115.700 -0.273 0.000 2.541 131 S HA 0.659 5.129 4.470 0.000 0.000 0.280 131 S C -0.971 173.503 174.600 -0.211 0.000 1.112 131 S CA -0.537 57.525 58.200 -0.230 0.000 0.925 131 S CB 1.813 64.918 63.200 -0.157 0.000 1.067 131 S HN 1.033 nan 8.310 nan 0.000 0.479 132 V N 2.502 122.282 119.914 -0.223 0.000 2.357 132 V HA 0.497 4.617 4.120 0.000 0.000 0.284 132 V C -0.253 175.911 176.094 0.117 0.000 1.018 132 V CA -0.724 61.550 62.300 -0.043 0.000 0.841 132 V CB 1.225 33.048 31.823 0.001 0.000 0.991 132 V HN 0.659 nan 8.190 nan 0.000 0.437 133 V N 3.721 123.815 119.914 0.301 0.000 2.539 133 V HA 0.391 4.511 4.120 0.000 0.000 0.292 133 V C -0.037 176.410 176.094 0.589 0.000 1.045 133 V CA -0.305 62.245 62.300 0.415 0.000 0.945 133 V CB 1.741 33.727 31.823 0.272 0.000 0.993 133 V HN 1.025 nan 8.190 nan 0.000 0.464 134 c N 7.156 126.074 118.600 0.531 0.000 2.455 134 c HA 0.599 5.169 4.570 0.000 0.000 0.321 134 c C -0.488 173.725 174.090 0.206 0.000 1.102 134 c CA -0.795 55.689 56.329 0.259 0.000 1.413 134 c CB -0.136 42.291 42.510 -0.137 0.000 1.952 134 c HN 0.823 nan 8.230 nan 0.000 0.428 135 L N 5.761 127.138 121.223 0.258 0.000 2.375 135 L HA 0.701 5.041 4.340 0.000 0.000 0.271 135 L C -0.869 176.038 176.870 0.062 0.000 1.107 135 L CA 0.220 55.198 54.840 0.231 0.000 0.806 135 L CB 1.038 43.349 42.059 0.420 0.000 1.146 135 L HN 0.556 nan 8.230 nan 0.000 0.447 136 L N 5.009 126.276 121.223 0.074 0.000 2.445 136 L HA 0.446 4.786 4.340 0.000 0.000 0.252 136 L C -0.069 176.912 176.870 0.185 0.000 1.105 136 L CA 0.056 54.908 54.840 0.021 0.000 0.943 136 L CB 0.378 42.413 42.059 -0.040 0.000 1.277 136 L HN 0.681 nan 8.230 nan 0.000 0.465 137 N N 1.031 119.754 118.700 0.039 0.000 2.415 137 N HA 0.086 4.826 4.740 0.000 0.000 0.248 137 N C -0.101 175.511 175.510 0.171 0.000 1.271 137 N CA -0.102 53.000 53.050 0.087 0.000 0.913 137 N CB 0.319 38.804 38.487 -0.003 0.000 1.129 137 N HN 0.474 nan 8.380 nan 0.000 0.444 138 N N 0.892 119.654 118.700 0.103 0.000 1.368 138 N HA -0.191 4.549 4.740 0.000 0.000 0.392 138 N C -1.267 174.354 175.510 0.184 0.000 1.170 138 N CA 0.985 54.075 53.050 0.067 0.000 0.768 138 N CB -0.622 37.898 38.487 0.055 0.000 0.970 138 N HN 0.391 nan 8.380 nan 0.000 0.550 139 F N 0.225 120.231 119.950 0.093 0.000 2.985 139 F HA 0.777 5.304 4.527 0.000 0.000 0.322 139 F C -1.477 174.471 175.800 0.248 0.000 1.187 139 F CA -1.409 56.658 58.000 0.112 0.000 0.910 139 F CB 1.269 40.257 39.000 -0.021 0.000 1.411 139 F HN 0.262 nan 8.300 nan 0.000 0.492 140 Y N 1.209 121.771 120.300 0.436 0.000 2.583 140 Y HA 0.544 5.094 4.550 0.000 0.000 0.330 140 Y C -3.127 173.044 175.900 0.451 0.000 1.185 140 Y CA -1.658 56.605 58.100 0.271 0.000 1.107 140 Y CB 2.213 40.760 38.460 0.146 0.000 1.344 140 Y HN 0.589 nan 8.280 nan 0.000 0.463 141 P HA 0.196 nan 4.420 nan 0.000 0.289 141 P C 0.162 177.130 177.300 -0.554 0.000 1.299 141 P CA -0.071 62.230 63.100 -1.332 0.000 0.766 141 P CB 1.246 32.317 31.700 -1.047 0.000 1.226 142 R N 0.388 120.359 120.500 -0.882 0.000 2.113 142 R HA -0.162 4.178 4.340 0.000 0.000 0.231 142 R C 0.085 176.312 176.300 -0.120 0.000 1.129 142 R CA 1.510 57.230 56.100 -0.634 0.000 0.915 142 R CB -1.088 28.817 30.300 -0.658 0.000 0.837 142 R HN 0.441 nan 8.270 nan 0.000 0.430 143 E N 0.677 120.800 120.200 -0.128 0.000 2.966 143 E HA 0.067 4.417 4.350 0.000 0.000 0.254 143 E C -0.779 175.824 176.600 0.006 0.000 0.923 143 E CA 0.967 57.345 56.400 -0.038 0.000 0.960 143 E CB 0.622 30.299 29.700 -0.038 0.000 0.901 143 E HN 0.491 nan 8.360 nan 0.000 0.525 144 A N 3.094 125.895 122.820 -0.032 0.000 2.606 144 A HA 0.668 4.988 4.320 0.000 0.000 0.293 144 A C -1.200 176.345 177.584 -0.066 0.000 1.082 144 A CA -0.968 51.011 52.037 -0.096 0.000 0.685 144 A CB 1.593 20.385 19.000 -0.348 0.000 1.284 144 A HN 0.305 nan 8.150 nan 0.000 0.408 145 K N 0.706 121.060 120.400 -0.076 0.000 2.339 145 K HA 0.641 4.961 4.320 0.000 0.000 0.264 145 K C -1.761 174.785 176.600 -0.090 0.000 0.986 145 K CA -0.192 56.060 56.287 -0.058 0.000 0.866 145 K CB 1.370 33.845 32.500 -0.042 0.000 1.103 145 K HN 0.500 nan 8.250 nan 0.000 0.441 146 V N 5.519 125.391 119.914 -0.070 0.000 2.409 146 V HA 0.425 4.545 4.120 0.000 0.000 0.290 146 V C -0.816 175.234 176.094 -0.073 0.000 1.017 146 V CA -0.691 61.540 62.300 -0.115 0.000 0.841 146 V CB 1.461 33.222 31.823 -0.102 0.000 1.003 146 V HN 0.767 nan 8.190 nan 0.000 0.426 147 Q N 2.980 122.699 119.800 -0.136 0.000 2.413 147 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 147 Q C -1.667 174.256 176.000 -0.128 0.000 1.099 147 Q CA -0.623 55.164 55.803 -0.026 0.000 0.814 147 Q CB 2.993 31.736 28.738 0.009 0.000 1.379 147 Q HN 0.670 nan 8.270 nan 0.000 0.436 148 W N 1.044 122.361 121.300 0.029 0.000 2.570 148 W HA 0.495 5.155 4.660 0.000 0.000 0.337 148 W C -0.361 176.178 176.519 0.033 0.000 1.067 148 W CA -0.511 56.862 57.345 0.047 0.000 1.229 148 W CB 1.353 30.850 29.460 0.061 0.000 1.355 148 W HN 0.220 nan 8.180 nan 0.000 0.555 149 K N 2.400 122.960 120.400 0.266 0.000 2.572 149 K HA 0.410 4.730 4.320 0.000 0.000 0.244 149 K C -1.292 175.376 176.600 0.114 0.000 0.965 149 K CA -0.742 55.624 56.287 0.133 0.000 0.943 149 K CB 1.762 34.293 32.500 0.052 0.000 1.154 149 K HN 0.162 nan 8.250 nan 0.000 0.447 150 V N 3.746 123.683 119.914 0.038 0.000 2.320 150 V HA 0.044 4.164 4.120 0.000 0.000 0.265 150 V C -0.211 175.683 176.094 -0.333 0.000 1.048 150 V CA -0.274 61.935 62.300 -0.152 0.000 0.865 150 V CB 0.430 32.145 31.823 -0.179 0.000 1.043 150 V HN 0.826 nan 8.190 nan 0.000 0.474 151 D N 4.632 124.854 120.400 -0.296 0.000 2.723 151 D HA -0.196 4.444 4.640 0.000 0.000 0.236 151 D C 0.971 177.217 176.300 -0.091 0.000 1.138 151 D CA 1.100 55.002 54.000 -0.162 0.000 0.676 151 D CB -1.154 39.627 40.800 -0.033 0.000 1.069 151 D HN 0.781 nan 8.370 nan 0.000 0.430 152 N N -2.982 115.673 118.700 -0.075 0.000 2.955 152 N HA -0.237 4.503 4.740 0.000 0.000 0.230 152 N C 0.316 175.813 175.510 -0.023 0.000 0.891 152 N CA 1.466 54.495 53.050 -0.036 0.000 1.002 152 N CB -1.269 37.201 38.487 -0.029 0.000 1.063 152 N HN 0.638 nan 8.380 nan 0.000 0.601 153 A N 0.777 123.573 122.820 -0.041 0.000 2.450 153 A HA 0.411 4.731 4.320 0.000 0.000 0.255 153 A C 0.426 178.014 177.584 0.006 0.000 1.096 153 A CA -0.174 51.849 52.037 -0.024 0.000 0.778 153 A CB 0.359 19.329 19.000 -0.049 0.000 1.031 153 A HN 0.256 nan 8.150 nan 0.000 0.494 154 L N 2.839 124.076 121.223 0.023 0.000 2.319 154 L HA 0.266 4.606 4.340 0.000 0.000 0.280 154 L C 0.157 177.063 176.870 0.060 0.000 1.099 154 L CA 0.360 55.230 54.840 0.049 0.000 0.828 154 L CB 0.661 42.743 42.059 0.039 0.000 1.150 154 L HN 0.718 nan 8.230 nan 0.000 0.442 155 Q N 2.971 122.831 119.800 0.100 0.000 2.199 155 Q HA 0.700 5.040 4.340 0.000 0.000 0.232 155 Q C -0.578 175.474 176.000 0.087 0.000 0.969 155 Q CA -0.382 55.474 55.803 0.089 0.000 0.925 155 Q CB 1.608 30.413 28.738 0.112 0.000 1.198 155 Q HN 0.738 nan 8.270 nan 0.000 0.494 156 S N -2.698 113.036 115.700 0.057 0.000 2.570 156 S HA 0.536 5.006 4.470 0.000 0.000 0.286 156 S C 0.343 174.961 174.600 0.029 0.000 1.143 156 S CA -0.060 58.171 58.200 0.052 0.000 0.921 156 S CB 1.147 64.374 63.200 0.045 0.000 1.108 156 S HN 1.024 nan 8.310 nan 0.000 0.456 157 G N 3.296 112.113 108.800 0.028 0.000 2.267 157 G HA2 -0.363 3.597 3.960 0.000 0.000 0.257 157 G HA3 -0.363 3.597 3.960 0.000 0.000 0.257 157 G C 0.578 175.474 174.900 -0.007 0.000 0.998 157 G CA 0.689 45.797 45.100 0.013 0.000 0.620 157 G HN 1.518 nan 8.290 nan 0.000 0.529 158 N N 0.672 119.357 118.700 -0.026 0.000 2.280 158 N HA 0.254 4.994 4.740 0.000 0.000 0.192 158 N C 0.740 176.173 175.510 -0.129 0.000 1.109 158 N CA 1.082 54.092 53.050 -0.067 0.000 0.855 158 N CB 0.093 38.538 38.487 -0.070 0.000 0.974 158 N HN 1.001 nan 8.380 nan 0.000 0.482 159 S N -0.440 115.201 115.700 -0.099 0.000 2.709 159 S HA 0.729 5.199 4.470 0.000 0.000 0.302 159 S C -0.821 173.781 174.600 0.003 0.000 1.127 159 S CA -0.691 57.440 58.200 -0.116 0.000 0.905 159 S CB 2.172 65.281 63.200 -0.152 0.000 1.151 159 S HN 0.395 nan 8.310 nan 0.000 0.510 160 Q N -0.645 119.185 119.800 0.051 0.000 2.647 160 Q HA 0.493 4.833 4.340 0.000 0.000 0.283 160 Q C -2.137 173.927 176.000 0.107 0.000 0.943 160 Q CA -1.032 54.814 55.803 0.072 0.000 0.813 160 Q CB 1.212 29.972 28.738 0.036 0.000 1.477 160 Q HN 0.856 nan 8.270 nan 0.000 0.393 161 E N 0.370 120.629 120.200 0.098 0.000 2.266 161 E HA 0.620 4.970 4.350 0.000 0.000 0.268 161 E C -1.377 175.274 176.600 0.085 0.000 0.879 161 E CA -0.974 55.491 56.400 0.109 0.000 0.762 161 E CB 2.309 32.077 29.700 0.113 0.000 1.199 161 E HN 0.458 nan 8.360 nan 0.000 0.422 162 S N 2.589 118.342 115.700 0.088 0.000 2.733 162 S HA 0.342 4.812 4.470 0.000 0.000 0.307 162 S C -0.870 173.781 174.600 0.086 0.000 1.127 162 S CA -0.570 57.673 58.200 0.073 0.000 1.097 162 S CB 0.890 64.123 63.200 0.055 0.000 1.003 162 S HN 0.407 nan 8.310 nan 0.000 0.477 163 V N 5.058 125.027 119.914 0.093 0.000 2.539 163 V HA 0.504 4.624 4.120 0.000 0.000 0.292 163 V C 1.218 177.360 176.094 0.080 0.000 1.045 163 V CA -0.460 61.909 62.300 0.115 0.000 0.945 163 V CB 1.636 33.554 31.823 0.158 0.000 0.993 163 V HN 1.009 nan 8.190 nan 0.000 0.464 164 T N 1.722 116.306 114.554 0.050 0.000 2.729 164 T HA 0.351 4.701 4.350 0.000 0.000 0.298 164 T C -0.135 174.516 174.700 -0.081 0.000 1.013 164 T CA -0.686 61.404 62.100 -0.018 0.000 0.957 164 T CB 0.757 69.595 68.868 -0.050 0.000 1.130 164 T HN 0.562 nan 8.240 nan 0.000 0.526 165 E N 0.823 120.933 120.200 -0.149 0.000 2.216 165 E HA 0.152 4.502 4.350 0.000 0.000 0.279 165 E C -0.109 176.229 176.600 -0.438 0.000 0.997 165 E CA -0.513 55.740 56.400 -0.246 0.000 0.817 165 E CB 1.262 30.879 29.700 -0.137 0.000 1.096 165 E HN 0.752 nan 8.360 nan 0.000 0.393 166 Q N 2.516 121.838 119.800 -0.796 0.000 3.113 166 Q HA -0.198 4.142 4.340 0.000 0.000 0.355 166 Q C -0.218 175.569 176.000 -0.355 0.000 1.078 166 Q CA 0.276 55.599 55.803 -0.801 0.000 1.197 166 Q CB 0.147 28.553 28.738 -0.554 0.000 0.954 166 Q HN 0.292 nan 8.270 nan 0.000 0.415 167 D N 2.155 122.386 120.400 -0.281 0.000 2.531 167 D HA -0.084 4.556 4.640 0.000 0.000 0.239 167 D C 0.648 176.879 176.300 -0.116 0.000 1.144 167 D CA 0.681 54.589 54.000 -0.154 0.000 0.869 167 D CB 0.822 41.555 40.800 -0.112 0.000 1.160 167 D HN 0.607 nan 8.370 nan 0.000 0.484 168 S N 2.962 118.612 115.700 -0.084 0.000 2.603 168 S HA -0.022 4.448 4.470 0.000 0.000 0.229 168 S C 1.220 175.794 174.600 -0.044 0.000 0.972 168 S CA 0.394 58.559 58.200 -0.059 0.000 0.935 168 S CB 0.260 63.434 63.200 -0.042 0.000 0.769 168 S HN 0.445 nan 8.310 nan 0.000 0.536 169 K N 1.598 121.971 120.400 -0.046 0.000 2.183 169 K HA 0.059 4.380 4.320 0.000 0.000 0.218 169 K C 1.251 177.828 176.600 -0.038 0.000 1.025 169 K CA 1.003 57.270 56.287 -0.034 0.000 0.944 169 K CB -0.283 32.203 32.500 -0.025 0.000 0.936 169 K HN 0.431 nan 8.250 nan 0.000 0.460 170 D N 0.176 120.552 120.400 -0.039 0.000 2.340 170 D HA 0.014 4.654 4.640 0.000 0.000 0.220 170 D C -0.231 176.033 176.300 -0.060 0.000 1.039 170 D CA 0.161 54.138 54.000 -0.038 0.000 0.866 170 D CB 0.220 41.009 40.800 -0.019 0.000 0.913 170 D HN -0.012 nan 8.370 nan 0.000 0.523 171 S N -0.729 114.926 115.700 -0.076 0.000 3.682 171 S HA -0.150 4.320 4.470 0.000 0.000 0.354 171 S C 0.177 174.748 174.600 -0.048 0.000 1.034 171 S CA 0.917 59.060 58.200 -0.095 0.000 1.084 171 S CB -2.485 60.637 63.200 -0.130 0.000 0.903 171 S HN 0.834 nan 8.310 nan 0.000 0.470 172 T N -1.044 113.484 114.554 -0.042 0.000 2.841 172 T HA 0.728 5.078 4.350 0.000 0.000 0.283 172 T C -0.423 174.210 174.700 -0.111 0.000 1.000 172 T CA -0.730 61.388 62.100 0.030 0.000 0.977 172 T CB 1.112 69.987 68.868 0.011 0.000 0.979 172 T HN 0.105 nan 8.240 nan 0.000 0.446 173 Y N 1.098 121.138 120.300 -0.434 0.000 2.316 173 Y HA 0.617 5.167 4.550 0.000 0.000 0.324 173 Y C 1.025 176.495 175.900 -0.716 0.000 1.267 173 Y CA -0.717 57.053 58.100 -0.550 0.000 1.311 173 Y CB 1.406 39.485 38.460 -0.635 0.000 1.267 173 Y HN 0.770 nan 8.280 nan 0.000 0.516 174 S N 1.921 117.515 115.700 -0.177 0.000 2.568 174 S HA 0.715 5.185 4.470 0.000 0.000 0.293 174 S C -1.529 173.167 174.600 0.159 0.000 1.089 174 S CA -0.828 57.385 58.200 0.022 0.000 0.945 174 S CB 1.778 65.002 63.200 0.041 0.000 1.077 174 S HN 0.560 nan 8.310 nan 0.000 0.485 175 L N 1.761 123.144 121.223 0.268 0.000 2.431 175 L HA 0.754 5.094 4.340 0.000 0.000 0.266 175 L C -0.883 176.088 176.870 0.169 0.000 0.978 175 L CA -0.211 54.761 54.840 0.220 0.000 0.822 175 L CB 2.063 44.278 42.059 0.259 0.000 1.310 175 L HN 0.677 nan 8.230 nan 0.000 0.409 176 S N 2.699 118.486 115.700 0.145 0.000 2.596 176 S HA 0.523 4.993 4.470 0.000 0.000 0.318 176 S C -0.945 173.755 174.600 0.167 0.000 1.097 176 S CA -0.376 57.915 58.200 0.152 0.000 1.080 176 S CB 1.419 64.689 63.200 0.117 0.000 0.991 176 S HN 0.616 nan 8.310 nan 0.000 0.471 177 S N 3.823 119.661 115.700 0.231 0.000 2.474 177 S HA 0.626 5.096 4.470 0.000 0.000 0.321 177 S C -0.623 174.226 174.600 0.416 0.000 1.080 177 S CA -0.370 58.021 58.200 0.319 0.000 1.106 177 S CB 0.770 64.197 63.200 0.378 0.000 0.984 177 S HN 0.778 nan 8.310 nan 0.000 0.464 178 T N 5.259 119.938 114.554 0.209 0.000 2.779 178 T HA 0.489 4.839 4.350 0.000 0.000 0.280 178 T C -0.909 173.667 174.700 -0.207 0.000 0.987 178 T CA -0.396 61.725 62.100 0.036 0.000 0.966 178 T CB 1.059 69.927 68.868 0.001 0.000 0.933 178 T HN 0.512 nan 8.240 nan 0.000 0.442 179 L N 3.999 124.898 121.223 -0.541 0.000 2.353 179 L HA 0.537 4.877 4.340 0.000 0.000 0.270 179 L C -0.379 176.208 176.870 -0.471 0.000 1.003 179 L CA 0.024 54.404 54.840 -0.766 0.000 0.862 179 L CB 1.050 42.079 42.059 -1.716 0.000 1.221 179 L HN 0.562 nan 8.230 nan 0.000 0.430 180 T N 5.649 120.030 114.554 -0.289 0.000 2.829 180 T HA 0.688 5.038 4.350 0.000 0.000 0.282 180 T C -0.113 174.500 174.700 -0.146 0.000 0.990 180 T CA -0.304 61.676 62.100 -0.200 0.000 1.028 180 T CB 1.239 70.025 68.868 -0.137 0.000 0.951 180 T HN 0.442 nan 8.240 nan 0.000 0.460 181 L N 1.059 122.214 121.223 -0.113 0.000 2.194 181 L HA 0.641 4.981 4.340 0.000 0.000 0.248 181 L C 0.497 177.356 176.870 -0.017 0.000 1.071 181 L CA -1.254 53.565 54.840 -0.036 0.000 0.901 181 L CB 1.742 43.820 42.059 0.032 0.000 1.497 181 L HN 0.682 nan 8.230 nan 0.000 0.442 182 S N -1.258 114.459 115.700 0.028 0.000 2.652 182 S HA 0.196 4.666 4.470 0.000 0.000 0.270 182 S C 0.554 175.203 174.600 0.081 0.000 1.243 182 S CA -0.622 57.599 58.200 0.036 0.000 0.999 182 S CB 1.427 64.652 63.200 0.040 0.000 0.973 182 S HN 0.663 nan 8.310 nan 0.000 0.544 183 K N 0.186 120.632 120.400 0.077 0.000 2.280 183 K HA -0.069 4.251 4.320 0.000 0.000 0.202 183 K C 1.903 178.606 176.600 0.171 0.000 1.047 183 K CA 1.009 57.380 56.287 0.139 0.000 0.942 183 K CB -0.649 31.909 32.500 0.097 0.000 0.739 183 K HN 0.732 nan 8.250 nan 0.000 0.457 184 A N 1.529 124.418 122.820 0.115 0.000 1.840 184 A HA -0.135 4.185 4.320 0.000 0.000 0.214 184 A C 1.608 179.256 177.584 0.107 0.000 1.198 184 A CA 1.650 53.740 52.037 0.089 0.000 0.608 184 A CB -0.546 18.488 19.000 0.056 0.000 0.839 184 A HN 0.306 nan 8.150 nan 0.000 0.443 185 D N -1.423 119.059 120.400 0.137 0.000 2.158 185 D HA -0.186 4.454 4.640 0.000 0.000 0.197 185 D C 1.600 178.087 176.300 0.311 0.000 0.995 185 D CA 1.633 55.751 54.000 0.196 0.000 0.846 185 D CB -0.438 40.481 40.800 0.199 0.000 0.941 185 D HN 0.603 nan 8.370 nan 0.000 0.456 186 Y N 1.489 121.898 120.300 0.180 0.000 2.352 186 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 186 Y C 1.724 177.771 175.900 0.245 0.000 1.136 186 Y CA 1.244 59.495 58.100 0.253 0.000 1.227 186 Y CB 0.124 38.659 38.460 0.125 0.000 0.991 186 Y HN -0.013 nan 8.280 nan 0.000 0.545 187 E N -0.350 119.864 120.200 0.023 0.000 2.385 187 E HA -0.055 4.295 4.350 0.000 0.000 0.194 187 E C 1.482 178.016 176.600 -0.110 0.000 1.013 187 E CA 0.260 56.603 56.400 -0.095 0.000 0.866 187 E CB 0.069 29.762 29.700 -0.011 0.000 0.832 187 E HN 0.438 nan 8.360 nan 0.000 0.500 188 K N 0.359 120.697 120.400 -0.104 0.000 2.525 188 K HA 0.036 4.356 4.320 0.000 0.000 0.192 188 K C 0.204 176.467 176.600 -0.560 0.000 1.029 188 K CA 0.502 56.621 56.287 -0.281 0.000 1.029 188 K CB 0.204 32.533 32.500 -0.285 0.000 0.814 188 K HN 0.108 nan 8.250 nan 0.000 0.503 189 H N -1.422 117.573 119.070 -0.126 0.000 2.985 189 H HA 0.206 4.762 4.556 0.000 0.000 0.360 189 H C 0.135 175.232 175.328 -0.384 0.000 1.221 189 H CA -0.598 55.299 56.048 -0.251 0.000 1.121 189 H CB 2.311 31.894 29.762 -0.297 0.000 1.854 189 H HN -0.242 nan 8.280 nan 0.000 0.551 190 K N 0.273 120.486 120.400 -0.311 0.000 2.401 190 K HA 0.222 4.542 4.320 0.000 0.000 0.230 190 K C -0.187 176.109 176.600 -0.508 0.000 1.183 190 K CA 0.223 56.314 56.287 -0.327 0.000 0.798 190 K CB 0.352 32.741 32.500 -0.185 0.000 1.455 190 K HN 0.234 nan 8.250 nan 0.000 0.430 191 V N 3.161 122.817 119.914 -0.431 0.000 2.439 191 V HA 0.153 4.273 4.120 0.000 0.000 0.271 191 V C -0.948 174.834 176.094 -0.519 0.000 1.040 191 V CA -0.140 61.937 62.300 -0.372 0.000 1.002 191 V CB -0.027 31.681 31.823 -0.191 0.000 1.000 191 V HN 0.180 nan 8.190 nan 0.000 0.477 192 Y N 3.438 123.555 120.300 -0.305 0.000 2.342 192 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 192 Y C 0.437 176.330 175.900 -0.013 0.000 0.965 192 Y CA -0.444 57.544 58.100 -0.187 0.000 1.159 192 Y CB 1.655 39.884 38.460 -0.386 0.000 1.157 192 Y HN 0.699 nan 8.280 nan 0.000 0.486 193 A N 1.929 124.867 122.820 0.197 0.000 2.356 193 A HA 0.725 5.045 4.320 0.000 0.000 0.323 193 A C -1.201 176.407 177.584 0.039 0.000 1.119 193 A CA -0.673 51.427 52.037 0.105 0.000 0.790 193 A CB 1.182 20.200 19.000 0.030 0.000 1.273 193 A HN 0.841 nan 8.150 nan 0.000 0.452 194 c N 1.912 120.435 118.600 -0.127 0.000 2.455 194 c HA 0.571 5.141 4.570 0.000 0.000 0.321 194 c C -0.341 173.571 174.090 -0.296 0.000 1.102 194 c CA -0.414 55.657 56.329 -0.431 0.000 1.413 194 c CB -0.678 41.419 42.510 -0.688 0.000 1.952 194 c HN 0.915 nan 8.230 nan 0.000 0.428 195 E N 4.326 124.378 120.200 -0.246 0.000 2.089 195 E HA 0.498 4.848 4.350 0.000 0.000 0.284 195 E C -0.926 175.566 176.600 -0.180 0.000 1.023 195 E CA -0.208 56.093 56.400 -0.164 0.000 0.819 195 E CB 1.073 30.711 29.700 -0.103 0.000 1.076 195 E HN 0.630 nan 8.360 nan 0.000 0.396 196 V N 4.485 124.298 119.914 -0.168 0.000 2.370 196 V HA 0.237 4.357 4.120 0.000 0.000 0.279 196 V C -0.011 176.010 176.094 -0.122 0.000 1.029 196 V CA -0.537 61.661 62.300 -0.170 0.000 0.870 196 V CB 1.640 33.340 31.823 -0.205 0.000 0.984 196 V HN 0.687 nan 8.190 nan 0.000 0.451 197 T N 4.525 119.019 114.554 -0.100 0.000 3.053 197 T HA 0.334 4.684 4.350 0.000 0.000 0.363 197 T C -0.611 174.072 174.700 -0.029 0.000 1.239 197 T CA -0.223 61.839 62.100 -0.064 0.000 1.071 197 T CB -0.175 68.660 68.868 -0.055 0.000 1.089 197 T HN 0.728 nan 8.240 nan 0.000 0.527 198 H N 2.101 121.070 119.070 -0.168 0.000 2.499 198 H HA 0.321 4.877 4.556 0.000 0.000 0.340 198 H C 1.011 176.268 175.328 -0.120 0.000 1.148 198 H CA -1.090 54.848 56.048 -0.183 0.000 1.215 198 H CB 1.449 31.043 29.762 -0.280 0.000 1.529 198 H HN 0.514 nan 8.280 nan 0.000 0.510 199 Q N 2.060 121.536 119.800 -0.541 0.000 2.431 199 Q HA 0.147 4.487 4.340 0.000 0.000 0.210 199 Q C 0.669 176.395 176.000 -0.457 0.000 0.958 199 Q CA 0.722 56.282 55.803 -0.405 0.000 0.957 199 Q CB 0.208 28.773 28.738 -0.288 0.000 1.007 199 Q HN 0.685 nan 8.270 nan 0.000 0.511 200 G N 0.016 108.452 108.800 -0.606 0.000 3.192 200 G HA2 0.289 4.249 3.960 0.000 0.000 0.239 200 G HA3 0.289 4.249 3.960 0.000 0.000 0.239 200 G C 0.004 174.841 174.900 -0.105 0.000 1.084 200 G CA -0.319 44.618 45.100 -0.272 0.000 0.784 200 G HN 0.200 nan 8.290 nan 0.000 0.540 201 L N -0.817 120.342 121.223 -0.108 0.000 2.335 201 L HA 0.521 4.861 4.340 0.000 0.000 0.268 201 L C 1.627 178.464 176.870 -0.055 0.000 1.016 201 L CA -0.990 53.818 54.840 -0.054 0.000 0.805 201 L CB 1.872 43.906 42.059 -0.042 0.000 1.311 201 L HN -0.003 nan 8.230 nan 0.000 0.456 202 R N -0.094 120.382 120.500 -0.040 0.000 2.276 202 R HA 0.095 4.435 4.340 0.000 0.000 0.196 202 R C -0.732 175.547 176.300 -0.036 0.000 0.961 202 R CA 0.602 56.681 56.100 -0.035 0.000 1.024 202 R CB 0.350 30.635 30.300 -0.025 0.000 0.940 202 R HN 0.752 nan 8.270 nan 0.000 0.480 203 S N -1.707 113.969 115.700 -0.040 0.000 2.751 203 S HA 0.136 4.606 4.470 0.000 0.000 0.289 203 S C -3.021 171.552 174.600 -0.045 0.000 0.965 203 S CA -1.477 56.699 58.200 -0.040 0.000 0.855 203 S CB 0.601 63.782 63.200 -0.032 0.000 1.068 203 S HN -0.101 nan 8.310 nan 0.000 0.462 204 P HA 0.106 nan 4.420 nan 0.000 0.238 204 P C -0.075 177.190 177.300 -0.058 0.000 1.090 204 P CA 0.240 63.306 63.100 -0.057 0.000 0.944 204 P CB -0.233 31.436 31.700 -0.052 0.000 0.881 205 V N 4.079 123.953 119.914 -0.067 0.000 3.096 205 V HA 0.203 4.323 4.120 0.000 0.000 0.306 205 V C 0.926 176.975 176.094 -0.076 0.000 1.088 205 V CA 0.591 62.852 62.300 -0.065 0.000 1.129 205 V CB 0.934 32.714 31.823 -0.073 0.000 1.014 205 V HN 0.488 nan 8.190 nan 0.000 0.486 206 T N 3.275 117.793 114.554 -0.060 0.000 2.883 206 T HA 0.547 4.897 4.350 0.000 0.000 0.301 206 T C -0.967 173.712 174.700 -0.035 0.000 1.158 206 T CA -0.938 61.126 62.100 -0.061 0.000 1.007 206 T CB 1.936 70.778 68.868 -0.044 0.000 1.186 206 T HN 0.491 nan 8.240 nan 0.000 0.499 207 K N 1.339 121.723 120.400 -0.027 0.000 2.513 207 K HA 0.772 5.092 4.320 0.000 0.000 0.251 207 K C -1.271 175.382 176.600 0.088 0.000 0.939 207 K CA -0.651 55.651 56.287 0.025 0.000 0.793 207 K CB 2.477 34.988 32.500 0.018 0.000 1.241 207 K HN 0.719 nan 8.250 nan 0.000 0.431 208 S N 1.577 117.365 115.700 0.146 0.000 2.607 208 S HA 0.765 5.235 4.470 0.000 0.000 0.273 208 S C -1.141 173.674 174.600 0.358 0.000 1.148 208 S CA -0.791 57.550 58.200 0.234 0.000 0.833 208 S CB 1.277 64.542 63.200 0.108 0.000 1.130 208 S HN 0.532 nan 8.310 nan 0.000 0.470 209 F N -0.436 119.609 119.950 0.159 0.000 2.894 209 F HA 0.759 5.286 4.527 0.000 0.000 0.332 209 F C -0.597 175.311 175.800 0.180 0.000 1.192 209 F CA -0.907 57.186 58.000 0.156 0.000 0.980 209 F CB 0.439 39.543 39.000 0.172 0.000 1.448 209 F HN 0.466 nan 8.300 nan 0.000 0.514 210 N N -0.570 118.213 118.700 0.139 0.000 3.513 210 N HA 0.648 5.388 4.740 0.000 0.000 0.351 210 N C -1.236 174.334 175.510 0.100 0.000 1.624 210 N CA -0.674 52.369 53.050 -0.011 0.000 0.712 210 N CB 0.845 39.343 38.487 0.019 0.000 2.106 210 N HN 0.671 nan 8.380 nan 0.000 0.649 211 R N 0.000 120.514 120.500 0.023 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.118 56.100 0.030 0.000 0.921 211 R CB 0.000 30.382 30.300 0.136 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535