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 2hrp_1_M DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQSPAS LAVSLGQRAT IScRASYYGK SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ASNQGSGVPA RFSGSGSGTD FSLHIHPMEE DDSAMYFcQQ SKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 T N -0.847 113.687 114.554 -0.033 0.000 2.728 2 T HA 0.497 4.848 4.350 0.001 0.000 0.296 2 T C -0.240 174.460 174.700 -0.001 0.000 0.940 2 T CA -0.425 61.664 62.100 -0.018 0.000 1.013 2 T CB 0.210 69.061 68.868 -0.028 0.000 0.912 2 T HN 0.207 nan 8.240 nan 0.000 0.484 3 V N 6.888 126.813 119.914 0.019 0.000 2.498 3 V HA 0.361 4.482 4.120 0.001 0.000 0.279 3 V C 0.349 176.471 176.094 0.047 0.000 1.048 3 V CA -0.624 61.697 62.300 0.036 0.000 0.967 3 V CB 0.904 32.751 31.823 0.039 0.000 0.988 3 V HN 0.804 nan 8.190 nan 0.000 0.473 4 L N 4.515 125.772 121.223 0.056 0.000 2.296 4 L HA 0.481 4.822 4.340 0.001 0.000 0.286 4 L C 0.170 177.093 176.870 0.089 0.000 1.023 4 L CA -0.190 54.690 54.840 0.065 0.000 0.812 4 L CB 1.650 43.732 42.059 0.038 0.000 1.223 4 L HN 0.531 nan 8.230 nan 0.000 0.421 5 T N 2.857 117.469 114.554 0.096 0.000 2.770 5 T HA 0.213 4.564 4.350 0.001 0.000 0.297 5 T C -0.289 174.487 174.700 0.126 0.000 0.997 5 T CA -0.250 61.912 62.100 0.103 0.000 0.949 5 T CB 1.066 69.986 68.868 0.087 0.000 0.941 5 T HN 0.483 nan 8.240 nan 0.000 0.457 6 Q N 3.070 122.953 119.800 0.138 0.000 2.303 6 Q HA 0.546 4.887 4.340 0.001 0.000 0.257 6 Q C -0.603 175.485 176.000 0.146 0.000 0.941 6 Q CA -0.579 55.328 55.803 0.173 0.000 0.931 6 Q CB 0.599 29.454 28.738 0.195 0.000 1.215 6 Q HN 0.724 nan 8.270 nan 0.000 0.437 7 S N 3.412 119.202 115.700 0.150 0.000 2.536 7 S HA 0.746 5.216 4.470 0.001 0.000 0.287 7 S C -2.820 171.840 174.600 0.101 0.000 1.101 7 S CA -1.581 56.684 58.200 0.108 0.000 0.950 7 S CB 1.967 65.219 63.200 0.086 0.000 1.056 7 S HN 0.439 nan 8.310 nan 0.000 0.481 8 P HA 0.432 nan 4.420 nan 0.000 0.276 8 P C 0.291 177.630 177.300 0.064 0.000 1.252 8 P CA -0.563 62.572 63.100 0.059 0.000 0.802 8 P CB 0.562 32.287 31.700 0.043 0.000 1.035 9 A N 0.024 122.876 122.820 0.052 0.000 2.123 9 A HA 0.214 4.535 4.320 0.001 0.000 0.214 9 A C 0.498 178.105 177.584 0.038 0.000 1.152 9 A CA 1.175 53.239 52.037 0.046 0.000 0.728 9 A CB -0.293 18.730 19.000 0.038 0.000 0.814 9 A HN 0.458 nan 8.150 nan 0.000 0.464 10 S N -1.590 114.135 115.700 0.040 0.000 2.547 10 S HA 0.646 5.116 4.470 0.001 0.000 0.270 10 S C -1.219 173.410 174.600 0.048 0.000 1.150 10 S CA -0.454 57.773 58.200 0.045 0.000 0.850 10 S CB 1.769 64.988 63.200 0.031 0.000 1.118 10 S HN 0.924 nan 8.310 nan 0.000 0.461 11 L N -0.710 120.550 121.223 0.063 0.000 2.643 11 L HA 0.991 5.332 4.340 0.001 0.000 0.256 11 L C -1.253 175.669 176.870 0.086 0.000 0.931 11 L CA -1.050 53.827 54.840 0.060 0.000 0.895 11 L CB 1.380 43.460 42.059 0.036 0.000 1.430 11 L HN 0.721 nan 8.230 nan 0.000 0.419 12 A N 2.692 125.571 122.820 0.098 0.000 2.304 12 A HA 0.881 5.202 4.320 0.001 0.000 0.314 12 A C -0.782 176.852 177.584 0.084 0.000 1.187 12 A CA -0.634 51.483 52.037 0.132 0.000 0.810 12 A CB 1.687 20.816 19.000 0.216 0.000 1.183 12 A HN 0.590 nan 8.150 nan 0.000 0.487 13 V N 2.096 122.043 119.914 0.055 0.000 2.604 13 V HA 0.419 4.540 4.120 0.001 0.000 0.305 13 V C 0.424 176.521 176.094 0.005 0.000 1.043 13 V CA -0.620 61.694 62.300 0.023 0.000 0.888 13 V CB 2.073 33.895 31.823 -0.001 0.000 0.995 13 V HN 0.935 nan 8.190 nan 0.000 0.429 14 S N 4.237 119.938 115.700 0.001 0.000 2.576 14 S HA 0.466 4.936 4.470 0.001 0.000 0.276 14 S C 0.047 174.627 174.600 -0.033 0.000 1.339 14 S CA -0.520 57.669 58.200 -0.018 0.000 1.039 14 S CB 0.443 63.638 63.200 -0.008 0.000 0.902 14 S HN 0.502 nan 8.310 nan 0.000 0.516 15 L N 2.056 123.250 121.223 -0.048 0.000 2.543 15 L HA 0.200 4.541 4.340 0.001 0.000 0.285 15 L C 1.685 178.516 176.870 -0.064 0.000 1.236 15 L CA 0.757 55.560 54.840 -0.061 0.000 0.871 15 L CB -0.459 41.563 42.059 -0.062 0.000 1.121 15 L HN 1.076 nan 8.230 nan 0.000 0.501 16 G N 1.501 110.240 108.800 -0.101 0.000 2.284 16 G HA2 -0.262 3.699 3.960 0.001 0.000 0.247 16 G HA3 -0.262 3.699 3.960 0.001 0.000 0.247 16 G C 0.396 175.238 174.900 -0.096 0.000 1.012 16 G CA 0.020 45.044 45.100 -0.127 0.000 0.618 16 G HN 0.611 nan 8.290 nan 0.000 0.521 17 Q N 0.003 119.788 119.800 -0.025 0.000 2.316 17 Q HA 0.563 4.904 4.340 0.001 0.000 0.215 17 Q C 0.647 176.713 176.000 0.110 0.000 1.020 17 Q CA -0.464 55.377 55.803 0.063 0.000 0.970 17 Q CB 0.823 29.579 28.738 0.030 0.000 1.187 17 Q HN 0.461 nan 8.270 nan 0.000 0.546 18 R N -0.482 120.118 120.500 0.167 0.000 2.643 18 R HA 0.689 5.030 4.340 0.001 0.000 0.272 18 R C -1.621 174.683 176.300 0.006 0.000 0.995 18 R CA -0.281 55.889 56.100 0.116 0.000 1.032 18 R CB 1.236 31.581 30.300 0.075 0.000 1.126 18 R HN 0.629 nan 8.270 nan 0.000 0.505 19 A N 1.698 124.492 122.820 -0.045 0.000 2.371 19 A HA 0.581 4.902 4.320 0.001 0.000 0.311 19 A C -1.248 176.277 177.584 -0.099 0.000 1.068 19 A CA -0.577 51.411 52.037 -0.081 0.000 0.744 19 A CB 2.104 21.021 19.000 -0.138 0.000 1.239 19 A HN 0.669 nan 8.150 nan 0.000 0.435 20 T N 2.383 116.889 114.554 -0.081 0.000 2.928 20 T HA 0.554 4.905 4.350 0.001 0.000 0.296 20 T C -0.690 173.930 174.700 -0.134 0.000 1.000 20 T CA -0.005 62.038 62.100 -0.095 0.000 0.989 20 T CB 0.677 69.593 68.868 0.079 0.000 1.005 20 T HN 0.471 nan 8.240 nan 0.000 0.442 21 I N 2.161 122.573 120.570 -0.262 0.000 2.441 21 I HA 0.493 4.664 4.170 0.001 0.000 0.295 21 I C 0.192 176.284 176.117 -0.042 0.000 0.994 21 I CA -0.530 60.683 61.300 -0.145 0.000 1.144 21 I CB 1.982 39.869 38.000 -0.189 0.000 1.314 21 I HN 0.503 nan 8.210 nan 0.000 0.445 22 S N 3.863 119.655 115.700 0.153 0.000 2.578 22 S HA 0.571 5.041 4.470 0.001 0.000 0.301 22 S C -1.118 173.707 174.600 0.375 0.000 1.091 22 S CA -0.580 57.774 58.200 0.257 0.000 1.032 22 S CB 1.943 65.238 63.200 0.159 0.000 1.064 22 S HN 0.711 nan 8.310 nan 0.000 0.508 23 c N 2.622 121.459 118.600 0.395 0.000 2.516 23 c HA 0.728 5.298 4.570 0.001 0.000 0.338 23 c C -0.959 173.294 174.090 0.271 0.000 1.132 23 c CA -0.546 55.964 56.329 0.301 0.000 1.310 23 c CB 0.750 43.391 42.510 0.218 0.000 1.898 23 c HN 0.942 nan 8.230 nan 0.000 0.452 24 R N 3.491 124.104 120.500 0.189 0.000 2.437 24 R HA 0.780 5.121 4.340 0.001 0.000 0.310 24 R C -0.364 176.019 176.300 0.140 0.000 0.955 24 R CA 0.061 56.256 56.100 0.158 0.000 0.851 24 R CB 1.508 31.872 30.300 0.108 0.000 1.161 24 R HN 0.934 nan 8.270 nan 0.000 0.446 25 A N 1.941 124.856 122.820 0.158 0.000 2.303 25 A HA 0.343 4.664 4.320 0.001 0.000 0.317 25 A C 0.769 178.403 177.584 0.084 0.000 1.149 25 A CA -0.172 51.936 52.037 0.118 0.000 0.822 25 A CB 0.925 20.013 19.000 0.147 0.000 1.131 25 A HN 0.935 nan 8.150 nan 0.000 0.493 26 S N 0.279 116.014 115.700 0.058 0.000 2.500 26 S HA -0.039 4.432 4.470 0.001 0.000 0.239 26 S C -0.039 174.583 174.600 0.037 0.000 0.989 26 S CA 1.437 59.662 58.200 0.042 0.000 0.951 26 S CB -0.409 62.809 63.200 0.030 0.000 0.759 26 S HN 1.224 nan 8.310 nan 0.000 0.523 27 Y N -0.962 119.420 120.300 0.137 0.000 2.264 27 Y HA 0.312 4.862 4.550 0.001 0.000 0.315 27 Y C -1.208 174.867 175.900 0.292 0.000 1.262 27 Y CA -1.613 56.522 58.100 0.058 0.000 1.176 27 Y CB -0.212 38.034 38.460 -0.357 0.000 1.283 27 Y HN 0.108 nan 8.280 nan 0.000 0.405 28 Y N 4.649 124.694 120.300 -0.425 0.000 3.108 28 Y HA -0.174 4.376 4.550 0.001 0.000 0.208 28 Y C 1.432 177.308 175.900 -0.040 0.000 1.245 28 Y CA 2.192 60.112 58.100 -0.298 0.000 1.171 28 Y CB -1.065 37.123 38.460 -0.454 0.000 1.331 28 Y HN 1.301 nan 8.280 nan 0.000 0.534 29 G N -1.027 107.836 108.800 0.105 0.000 2.176 29 G HA2 -0.306 3.655 3.960 0.001 0.000 0.253 29 G HA3 -0.306 3.655 3.960 0.001 0.000 0.253 29 G C 0.234 175.242 174.900 0.179 0.000 0.979 29 G CA 0.292 45.466 45.100 0.123 0.000 0.641 29 G HN 0.462 nan 8.290 nan 0.000 0.530 30 K N 0.162 120.735 120.400 0.288 0.000 2.340 30 K HA 0.727 5.048 4.320 0.001 0.000 0.244 30 K C -0.563 176.286 176.600 0.415 0.000 0.973 30 K CA -0.534 55.934 56.287 0.302 0.000 0.828 30 K CB 1.946 34.617 32.500 0.286 0.000 1.226 30 K HN 0.073 nan 8.250 nan 0.000 0.437 31 S N 1.504 117.393 115.700 0.316 0.000 2.474 31 S HA 0.347 4.817 4.470 0.001 0.000 0.321 31 S C -0.748 173.972 174.600 0.200 0.000 1.080 31 S CA -0.691 57.742 58.200 0.388 0.000 1.106 31 S CB 0.072 63.587 63.200 0.526 0.000 0.984 31 S HN 0.360 nan 8.310 nan 0.000 0.464 32 F N 2.783 122.733 119.950 0.000 0.000 2.705 32 F HA 0.321 4.849 4.527 0.001 0.000 0.355 32 F C 0.244 175.904 175.800 -0.233 0.000 1.172 32 F CA -0.530 57.428 58.000 -0.071 0.000 1.332 32 F CB -0.604 38.367 39.000 -0.049 0.000 1.621 32 F HN 0.383 nan 8.300 nan 0.000 0.605 33 M N 2.069 121.476 119.600 -0.322 0.000 2.294 33 M HA 0.433 4.914 4.480 0.001 0.000 0.335 33 M C -1.087 175.003 176.300 -0.350 0.000 1.079 33 M CA -0.245 54.733 55.300 -0.537 0.000 0.982 33 M CB 0.785 32.671 32.600 -1.189 0.000 1.651 33 M HN 0.024 nan 8.290 nan 0.000 0.437 34 N N 3.537 122.027 118.700 -0.350 0.000 2.265 34 N HA 0.532 5.273 4.740 0.001 0.000 0.300 34 N C -1.914 173.336 175.510 -0.433 0.000 1.148 34 N CA -0.288 52.599 53.050 -0.272 0.000 0.772 34 N CB 1.409 39.800 38.487 -0.160 0.000 1.434 34 N HN 0.681 nan 8.380 nan 0.000 0.481 35 W N 0.515 121.659 121.300 -0.259 0.000 2.819 35 W HA 0.601 5.261 4.660 0.001 0.000 0.337 35 W C -0.732 175.561 176.519 -0.376 0.000 1.077 35 W CA -0.514 56.765 57.345 -0.111 0.000 1.226 35 W CB 1.162 30.618 29.460 -0.007 0.000 1.419 35 W HN 0.317 nan 8.180 nan 0.000 0.502 36 F N 0.982 121.211 119.950 0.464 0.000 2.620 36 F HA 0.485 5.012 4.527 0.001 0.000 0.320 36 F C -0.117 175.858 175.800 0.292 0.000 1.069 36 F CA -1.243 56.946 58.000 0.315 0.000 0.953 36 F CB 2.135 41.303 39.000 0.280 0.000 1.322 36 F HN 0.156 nan 8.300 nan 0.000 0.479 37 Q N 1.666 121.644 119.800 0.296 0.000 2.356 37 Q HA 0.443 4.783 4.340 0.001 0.000 0.270 37 Q C -1.714 174.285 176.000 -0.001 0.000 1.058 37 Q CA -0.758 55.015 55.803 -0.049 0.000 0.802 37 Q CB 2.445 31.103 28.738 -0.133 0.000 1.303 37 Q HN 0.752 nan 8.270 nan 0.000 0.444 38 Q N 3.501 123.241 119.800 -0.101 0.000 2.295 38 Q HA 0.343 4.684 4.340 0.001 0.000 0.259 38 Q C -1.521 174.445 176.000 -0.056 0.000 0.966 38 Q CA -0.471 55.329 55.803 -0.004 0.000 0.763 38 Q CB 1.446 30.261 28.738 0.129 0.000 1.283 38 Q HN 0.532 nan 8.270 nan 0.000 0.445 39 K N 3.485 123.860 120.400 -0.041 0.000 2.098 39 K HA 0.425 4.746 4.320 0.001 0.000 0.257 39 K C -2.466 174.132 176.600 -0.003 0.000 0.999 39 K CA -1.851 54.420 56.287 -0.027 0.000 0.924 39 K CB 0.623 33.113 32.500 -0.017 0.000 1.028 39 K HN 0.404 nan 8.250 nan 0.000 0.466 40 P HA -0.123 nan 4.420 nan 0.000 0.261 40 P C 0.296 177.602 177.300 0.010 0.000 1.173 40 P CA 1.095 64.205 63.100 0.017 0.000 0.760 40 P CB 0.232 31.946 31.700 0.023 0.000 0.783 41 G N 1.222 110.029 108.800 0.010 0.000 2.258 41 G HA2 -0.236 3.724 3.960 0.001 0.000 0.274 41 G HA3 -0.236 3.724 3.960 0.001 0.000 0.274 41 G C -0.041 174.856 174.900 -0.005 0.000 1.021 41 G CA -0.064 45.037 45.100 0.002 0.000 0.798 41 G HN 0.525 nan 8.290 nan 0.000 0.507 42 Q N -0.571 119.225 119.800 -0.006 0.000 2.423 42 Q HA 0.525 4.866 4.340 0.001 0.000 0.278 42 Q C -2.400 173.590 176.000 -0.017 0.000 1.097 42 Q CA -1.704 54.093 55.803 -0.011 0.000 0.809 42 Q CB 2.815 31.549 28.738 -0.007 0.000 1.391 42 Q HN 0.275 nan 8.270 nan 0.000 0.428 43 P HA 0.328 nan 4.420 nan 0.000 0.276 43 P C -2.533 174.757 177.300 -0.017 0.000 1.252 43 P CA -1.466 61.611 63.100 -0.039 0.000 0.802 43 P CB -0.182 31.493 31.700 -0.041 0.000 1.035 44 P HA 0.176 nan 4.420 nan 0.000 0.269 44 P C -0.269 177.107 177.300 0.127 0.000 1.209 44 P CA 0.288 63.415 63.100 0.045 0.000 0.776 44 P CB 0.407 32.056 31.700 -0.086 0.000 0.876 45 K N 2.991 123.512 120.400 0.201 0.000 2.323 45 K HA 0.344 4.665 4.320 0.001 0.000 0.259 45 K C -0.939 175.812 176.600 0.251 0.000 0.947 45 K CA -0.977 55.411 56.287 0.170 0.000 0.819 45 K CB 0.883 33.415 32.500 0.053 0.000 1.109 45 K HN 0.271 nan 8.250 nan 0.000 0.429 46 L N 5.288 126.637 121.223 0.210 0.000 2.477 46 L HA 0.044 4.384 4.340 0.001 0.000 0.272 46 L C 0.058 176.877 176.870 -0.086 0.000 1.157 46 L CA 0.318 55.135 54.840 -0.037 0.000 0.889 46 L CB 0.521 42.577 42.059 -0.005 0.000 1.158 46 L HN 0.841 nan 8.230 nan 0.000 0.473 47 L N 5.799 126.931 121.223 -0.151 0.000 2.347 47 L HA 0.399 4.740 4.340 0.001 0.000 0.196 47 L C 0.098 176.942 176.870 -0.043 0.000 1.072 47 L CA 0.822 55.597 54.840 -0.109 0.000 0.817 47 L CB 0.185 42.206 42.059 -0.063 0.000 1.029 47 L HN 0.471 nan 8.230 nan 0.000 0.478 48 I N -0.665 119.902 120.570 -0.004 0.000 2.619 48 I HA 0.264 4.434 4.170 0.001 0.000 0.292 48 I C -1.087 175.039 176.117 0.015 0.000 1.100 48 I CA -0.760 60.560 61.300 0.033 0.000 1.043 48 I CB 1.666 39.763 38.000 0.162 0.000 1.239 48 I HN 0.123 nan 8.210 nan 0.000 0.420 49 Y N 2.688 122.955 120.300 -0.054 0.000 2.570 49 Y HA 0.784 5.335 4.550 0.001 0.000 0.345 49 Y C 0.515 176.361 175.900 -0.089 0.000 1.014 49 Y CA -1.377 56.660 58.100 -0.106 0.000 1.063 49 Y CB 1.433 39.828 38.460 -0.109 0.000 1.272 49 Y HN 0.795 nan 8.280 nan 0.000 0.477 50 A N 1.531 124.337 122.820 -0.023 0.000 2.640 50 A HA 0.062 4.383 4.320 0.001 0.000 0.300 50 A C 1.577 179.090 177.584 -0.120 0.000 1.499 50 A CA 2.122 54.076 52.037 -0.138 0.000 0.759 50 A CB -2.201 16.756 19.000 -0.072 0.000 1.048 50 A HN 2.815 nan 8.150 nan 0.000 0.450 51 A N -2.526 120.248 122.820 -0.076 0.000 2.070 51 A HA -0.179 4.142 4.320 0.001 0.000 0.231 51 A C 1.895 179.554 177.584 0.125 0.000 0.501 51 A CA 2.501 54.583 52.037 0.075 0.000 1.119 51 A CB -2.215 16.925 19.000 0.233 0.000 1.430 51 A HN 2.582 nan 8.150 nan 0.000 0.706 52 S N -0.929 114.769 115.700 -0.003 0.000 2.941 52 S HA 0.482 4.953 4.470 0.001 0.000 0.248 52 S C -0.590 173.925 174.600 -0.142 0.000 0.962 52 S CA -0.045 58.147 58.200 -0.014 0.000 1.092 52 S CB -0.193 63.032 63.200 0.041 0.000 1.113 52 S HN 0.627 nan 8.310 nan 0.000 0.512 53 N N 2.643 121.138 118.700 -0.341 0.000 2.354 53 N HA 0.262 5.002 4.740 0.001 0.000 0.287 53 N C -0.862 174.417 175.510 -0.386 0.000 1.016 53 N CA -0.375 52.359 53.050 -0.526 0.000 0.871 53 N CB 1.611 39.371 38.487 -1.212 0.000 1.299 53 N HN 0.400 nan 8.380 nan 0.000 0.482 54 Q N 0.848 120.570 119.800 -0.130 0.000 2.311 54 Q HA 0.157 4.497 4.340 0.001 0.000 0.272 54 Q C 0.948 177.012 176.000 0.106 0.000 1.012 54 Q CA -0.054 55.749 55.803 0.000 0.000 0.891 54 Q CB 0.600 29.360 28.738 0.037 0.000 1.201 54 Q HN 0.620 nan 8.270 nan 0.000 0.391 55 G N 1.955 110.822 108.800 0.111 0.000 2.631 55 G HA2 0.119 4.080 3.960 0.001 0.000 0.271 55 G HA3 0.119 4.080 3.960 0.001 0.000 0.271 55 G C 0.808 175.762 174.900 0.089 0.000 1.302 55 G CA -0.301 44.886 45.100 0.145 0.000 1.002 55 G HN 0.597 nan 8.290 nan 0.000 0.519 56 S N -0.127 115.610 115.700 0.061 0.000 2.532 56 S HA -0.125 4.346 4.470 0.001 0.000 0.254 56 S C 2.091 176.713 174.600 0.036 0.000 1.196 56 S CA 1.443 59.669 58.200 0.043 0.000 1.786 56 S CB -0.921 62.293 63.200 0.024 0.000 1.079 56 S HN 1.019 nan 8.310 nan 0.000 0.389 57 G N 1.389 110.203 108.800 0.024 0.000 3.392 57 G HA2 0.360 4.321 3.960 0.001 0.000 0.247 57 G HA3 0.360 4.321 3.960 0.001 0.000 0.247 57 G C -0.474 174.439 174.900 0.022 0.000 1.161 57 G CA -0.174 44.941 45.100 0.025 0.000 1.739 57 G HN 0.308 nan 8.290 nan 0.000 0.619 58 V N 3.165 123.094 119.914 0.024 0.000 2.348 58 V HA 0.233 4.354 4.120 0.001 0.000 0.270 58 V C -1.351 174.801 176.094 0.096 0.000 1.037 58 V CA -1.642 60.666 62.300 0.012 0.000 0.872 58 V CB 1.559 33.365 31.823 -0.029 0.000 1.002 58 V HN 0.344 nan 8.190 nan 0.000 0.464 59 P HA 0.054 nan 4.420 nan 0.000 0.270 59 P C 0.561 177.987 177.300 0.210 0.000 1.227 59 P CA -0.134 63.082 63.100 0.193 0.000 0.788 59 P CB 0.961 32.792 31.700 0.218 0.000 0.926 60 A N 1.952 124.843 122.820 0.118 0.000 2.216 60 A HA -0.120 4.201 4.320 0.001 0.000 0.214 60 A C 2.197 179.817 177.584 0.061 0.000 1.160 60 A CA 0.721 52.809 52.037 0.085 0.000 0.725 60 A CB -0.736 18.293 19.000 0.048 0.000 0.784 60 A HN 0.469 nan 8.150 nan 0.000 0.472 61 R N -1.325 119.192 120.500 0.028 0.000 2.115 61 R HA -0.035 4.306 4.340 0.001 0.000 0.230 61 R C -0.498 175.670 176.300 -0.220 0.000 1.111 61 R CA 0.592 56.602 56.100 -0.151 0.000 0.976 61 R CB -0.192 29.898 30.300 -0.351 0.000 0.870 61 R HN 0.526 nan 8.270 nan 0.000 0.445 62 F N 0.611 120.555 119.950 -0.010 0.000 2.404 62 F HA 0.173 4.701 4.527 0.001 0.000 0.345 62 F C 0.643 176.425 175.800 -0.031 0.000 1.110 62 F CA -0.406 57.571 58.000 -0.038 0.000 1.130 62 F CB 1.503 40.487 39.000 -0.027 0.000 1.129 62 F HN -0.108 nan 8.300 nan 0.000 0.500 63 S N 1.354 117.123 115.700 0.116 0.000 2.607 63 S HA 0.934 5.404 4.470 0.001 0.000 0.273 63 S C -0.756 173.874 174.600 0.050 0.000 1.148 63 S CA -0.788 57.468 58.200 0.092 0.000 0.833 63 S CB 1.744 65.006 63.200 0.103 0.000 1.130 63 S HN 0.927 nan 8.310 nan 0.000 0.470 64 G N 0.132 108.979 108.800 0.079 0.000 2.519 64 G HA2 0.757 4.718 3.960 0.001 0.000 0.307 64 G HA3 0.757 4.718 3.960 0.001 0.000 0.307 64 G C -0.816 174.205 174.900 0.200 0.000 1.266 64 G CA -0.454 44.699 45.100 0.087 0.000 0.970 64 G HN 1.684 nan 8.290 nan 0.000 0.481 65 S N -1.001 114.866 115.700 0.278 0.000 2.570 65 S HA 0.949 5.420 4.470 0.001 0.000 0.270 65 S C -0.212 174.569 174.600 0.302 0.000 1.149 65 S CA -0.006 58.354 58.200 0.267 0.000 0.837 65 S CB 1.780 65.138 63.200 0.262 0.000 1.124 65 S HN 2.636 nan 8.310 nan 0.000 0.465 66 G N 0.322 109.220 108.800 0.164 0.000 2.357 66 G HA2 0.442 4.403 3.960 0.001 0.000 0.643 66 G HA3 0.442 4.403 3.960 0.001 0.000 0.643 66 G C -0.973 173.769 174.900 -0.262 0.000 1.358 66 G CA -0.250 44.790 45.100 -0.100 0.000 0.986 66 G HN 1.506 nan 8.290 nan 0.000 0.620 67 S N -1.276 113.992 115.700 -0.721 0.000 2.588 67 S HA 0.890 5.361 4.470 0.001 0.000 0.269 67 S C 1.041 175.344 174.600 -0.495 0.000 1.157 67 S CA 0.852 58.808 58.200 -0.408 0.000 0.824 67 S CB 1.170 64.311 63.200 -0.098 0.000 1.126 67 S HN 2.824 nan 8.310 nan 0.000 0.464 68 G N 1.899 110.661 108.800 -0.064 0.000 3.099 68 G HA2 -0.393 3.568 3.960 0.001 0.000 0.331 68 G HA3 -0.393 3.568 3.960 0.001 0.000 0.331 68 G C 0.905 175.878 174.900 0.121 0.000 1.216 68 G CA 2.016 47.133 45.100 0.029 0.000 0.977 68 G HN 1.718 nan 8.290 nan 0.000 0.600 69 T N -2.152 112.398 114.554 -0.007 0.000 3.040 69 T HA 0.480 4.831 4.350 0.001 0.000 0.266 69 T C 0.010 174.723 174.700 0.022 0.000 1.005 69 T CA 0.993 63.161 62.100 0.113 0.000 0.906 69 T CB 0.685 69.597 68.868 0.073 0.000 1.082 69 T HN 0.399 nan 8.240 nan 0.000 0.531 70 D N 0.935 121.131 120.400 -0.340 0.000 2.303 70 D HA 0.654 5.295 4.640 0.001 0.000 0.236 70 D C -1.203 174.712 176.300 -0.641 0.000 1.068 70 D CA -0.187 53.639 54.000 -0.291 0.000 0.830 70 D CB 0.938 41.624 40.800 -0.190 0.000 1.109 70 D HN 0.248 nan 8.370 nan 0.000 0.496 71 F N 0.321 120.370 119.950 0.166 0.000 2.631 71 F HA 0.626 5.154 4.527 0.001 0.000 0.308 71 F C 0.046 176.037 175.800 0.318 0.000 1.097 71 F CA -0.792 57.355 58.000 0.244 0.000 0.952 71 F CB 2.131 41.295 39.000 0.273 0.000 1.307 71 F HN 0.058 nan 8.300 nan 0.000 0.450 72 S N 1.533 117.493 115.700 0.434 0.000 2.546 72 S HA 0.715 5.186 4.470 0.001 0.000 0.274 72 S C -2.012 172.240 174.600 -0.580 0.000 1.121 72 S CA -0.548 57.664 58.200 0.021 0.000 0.887 72 S CB 2.279 65.462 63.200 -0.028 0.000 1.094 72 S HN 0.536 nan 8.310 nan 0.000 0.474 73 L N 3.935 124.457 121.223 -1.168 0.000 2.322 73 L HA 0.618 4.959 4.340 0.001 0.000 0.281 73 L C -1.233 174.974 176.870 -1.106 0.000 1.014 73 L CA -0.044 53.968 54.840 -1.380 0.000 0.815 73 L CB 0.868 41.799 42.059 -1.881 0.000 1.247 73 L HN 0.681 nan 8.230 nan 0.000 0.421 74 H N 6.278 125.159 119.070 -0.315 0.000 2.524 74 H HA 0.570 5.127 4.556 0.001 0.000 0.353 74 H C -0.947 174.237 175.328 -0.240 0.000 1.136 74 H CA -0.588 55.324 56.048 -0.226 0.000 1.193 74 H CB 2.028 31.701 29.762 -0.148 0.000 1.558 74 H HN 0.547 nan 8.280 nan 0.000 0.515 75 I N 2.780 123.245 120.570 -0.176 0.000 2.497 75 I HA 0.173 4.344 4.170 0.001 0.000 0.284 75 I C -0.800 175.205 176.117 -0.188 0.000 1.060 75 I CA -0.228 60.852 61.300 -0.366 0.000 1.071 75 I CB 1.446 39.124 38.000 -0.536 0.000 1.216 75 I HN 0.568 nan 8.210 nan 0.000 0.442 76 H N 7.127 126.038 119.070 -0.264 0.000 3.042 76 H HA 0.539 5.096 4.556 0.001 0.000 0.345 76 H C -3.043 172.188 175.328 -0.162 0.000 1.052 76 H CA -1.321 54.620 56.048 -0.178 0.000 1.311 76 H CB 2.735 32.424 29.762 -0.121 0.000 1.810 76 H HN 0.224 nan 8.280 nan 0.000 0.505 77 P HA 0.179 nan 4.420 nan 0.000 0.279 77 P C -0.588 176.501 177.300 -0.352 0.000 1.252 77 P CA -0.889 61.769 63.100 -0.738 0.000 0.811 77 P CB 0.704 32.030 31.700 -0.623 0.000 1.035 78 M N 1.583 121.043 119.600 -0.234 0.000 2.239 78 M HA 0.124 4.605 4.480 0.001 0.000 0.348 78 M C -0.203 176.013 176.300 -0.140 0.000 1.239 78 M CA 1.189 56.387 55.300 -0.169 0.000 1.114 78 M CB -0.258 32.282 32.600 -0.100 0.000 1.641 78 M HN 0.252 nan 8.290 nan 0.000 0.453 79 E N 2.605 122.742 120.200 -0.105 0.000 2.312 79 E HA 0.377 4.728 4.350 0.001 0.000 0.267 79 E C 0.672 177.258 176.600 -0.022 0.000 0.894 79 E CA 0.156 56.518 56.400 -0.063 0.000 0.773 79 E CB 1.290 30.960 29.700 -0.050 0.000 1.241 79 E HN 0.778 nan 8.360 nan 0.000 0.432 80 E N 1.165 121.351 120.200 -0.024 0.000 2.136 80 E HA -0.294 4.056 4.350 0.001 0.000 0.202 80 E C 1.429 178.033 176.600 0.007 0.000 1.019 80 E CA 2.534 58.922 56.400 -0.019 0.000 0.819 80 E CB -1.306 28.377 29.700 -0.029 0.000 0.739 80 E HN 0.736 nan 8.360 nan 0.000 0.458 81 D N 0.401 120.820 120.400 0.031 0.000 2.336 81 D HA 0.068 4.708 4.640 0.001 0.000 0.229 81 D C 1.352 177.721 176.300 0.115 0.000 1.061 81 D CA 0.600 54.634 54.000 0.056 0.000 0.875 81 D CB -0.341 40.493 40.800 0.056 0.000 0.904 81 D HN 0.407 nan 8.370 nan 0.000 0.525 82 D N -0.252 120.228 120.400 0.134 0.000 2.355 82 D HA 0.059 4.700 4.640 0.001 0.000 0.218 82 D C 0.877 177.335 176.300 0.264 0.000 1.004 82 D CA 0.315 54.465 54.000 0.251 0.000 0.880 82 D CB 0.194 41.092 40.800 0.164 0.000 0.911 82 D HN 0.318 nan 8.370 nan 0.000 0.528 83 S N 0.227 116.016 115.700 0.148 0.000 2.466 83 S HA 0.433 4.903 4.470 0.001 0.000 0.286 83 S C -0.119 174.548 174.600 0.112 0.000 1.221 83 S CA -0.175 58.104 58.200 0.130 0.000 1.091 83 S CB -0.115 63.118 63.200 0.055 0.000 0.956 83 S HN 0.278 nan 8.310 nan 0.000 0.501 84 A N 5.696 128.600 122.820 0.141 0.000 2.456 84 A HA 0.560 4.881 4.320 0.001 0.000 0.294 84 A C -1.241 176.290 177.584 -0.088 0.000 1.057 84 A CA -0.803 51.210 52.037 -0.039 0.000 0.623 84 A CB 0.691 19.554 19.000 -0.229 0.000 1.338 84 A HN 0.617 nan 8.150 nan 0.000 0.464 85 M N 0.744 120.214 119.600 -0.217 0.000 2.233 85 M HA 0.480 4.961 4.480 0.001 0.000 0.355 85 M C -1.610 174.423 176.300 -0.446 0.000 1.191 85 M CA 0.211 55.373 55.300 -0.231 0.000 1.101 85 M CB 0.266 32.765 32.600 -0.169 0.000 1.592 85 M HN 0.603 nan 8.290 nan 0.000 0.461 86 Y N 2.579 122.765 120.300 -0.190 0.000 2.409 86 Y HA 0.576 5.127 4.550 0.001 0.000 0.343 86 Y C -0.863 174.976 175.900 -0.101 0.000 0.973 86 Y CA -0.528 57.585 58.100 0.022 0.000 1.064 86 Y CB 1.642 40.194 38.460 0.152 0.000 1.207 86 Y HN 0.453 nan 8.280 nan 0.000 0.452 87 F N 1.942 122.210 119.950 0.529 0.000 2.540 87 F HA 0.578 5.106 4.527 0.001 0.000 0.317 87 F C -0.113 175.885 175.800 0.330 0.000 1.104 87 F CA -1.222 57.024 58.000 0.410 0.000 0.913 87 F CB 1.226 40.429 39.000 0.337 0.000 1.170 87 F HN 0.561 nan 8.300 nan 0.000 0.450 88 c N 1.548 120.180 118.600 0.055 0.000 2.335 88 c HA 0.860 5.431 4.570 0.001 0.000 0.363 88 c C -0.497 173.502 174.090 -0.151 0.000 1.198 88 c CA -0.557 55.336 56.329 -0.727 0.000 2.279 88 c CB 1.371 43.037 42.510 -1.407 0.000 2.334 88 c HN 0.913 nan 8.230 nan 0.000 0.559 89 Q N 1.063 120.709 119.800 -0.258 0.000 2.353 89 Q HA 0.468 4.809 4.340 0.001 0.000 0.275 89 Q C -1.775 174.081 176.000 -0.240 0.000 1.029 89 Q CA -0.134 55.531 55.803 -0.230 0.000 0.848 89 Q CB 2.237 30.845 28.738 -0.217 0.000 1.390 89 Q HN 0.957 nan 8.270 nan 0.000 0.401 90 Q N 0.579 120.249 119.800 -0.217 0.000 2.282 90 Q HA 0.543 4.884 4.340 0.001 0.000 0.260 90 Q C -0.623 175.321 176.000 -0.093 0.000 0.964 90 Q CA -0.373 55.339 55.803 -0.151 0.000 0.880 90 Q CB 1.901 30.555 28.738 -0.139 0.000 1.286 90 Q HN 0.532 nan 8.270 nan 0.000 0.445 91 S N 1.141 116.844 115.700 0.005 0.000 2.741 91 S HA 0.207 4.678 4.470 0.001 0.000 0.247 91 S C 0.644 175.177 174.600 -0.111 0.000 1.050 91 S CA -0.340 57.849 58.200 -0.019 0.000 1.025 91 S CB 0.125 63.518 63.200 0.321 0.000 0.897 91 S HN 0.752 nan 8.310 nan 0.000 0.508 92 K N 1.292 121.557 120.400 -0.225 0.000 2.168 92 K HA 0.203 4.524 4.320 0.001 0.000 0.201 92 K C 0.032 176.317 176.600 -0.525 0.000 1.049 92 K CA 0.647 56.649 56.287 -0.476 0.000 0.974 92 K CB 0.258 32.505 32.500 -0.422 0.000 0.792 92 K HN 0.262 nan 8.250 nan 0.000 0.463 93 E N 0.985 120.917 120.200 -0.446 0.000 2.221 93 E HA 0.243 4.594 4.350 0.001 0.000 0.268 93 E C -1.099 175.181 176.600 -0.532 0.000 0.933 93 E CA -0.808 55.343 56.400 -0.414 0.000 0.809 93 E CB 2.370 31.916 29.700 -0.257 0.000 1.190 93 E HN -0.089 nan 8.360 nan 0.000 0.406 94 V N 3.578 123.213 119.914 -0.464 0.000 2.427 94 V HA 0.282 4.403 4.120 0.001 0.000 0.286 94 V C -1.738 174.245 176.094 -0.186 0.000 1.034 94 V CA -1.439 60.611 62.300 -0.416 0.000 0.893 94 V CB 1.207 32.830 31.823 -0.333 0.000 0.982 94 V HN 0.586 nan 8.190 nan 0.000 0.452 95 P HA 0.084 nan 4.420 nan 0.000 0.272 95 P C -0.361 176.916 177.300 -0.038 0.000 1.223 95 P CA -0.529 62.578 63.100 0.011 0.000 0.784 95 P CB 0.820 32.562 31.700 0.071 0.000 0.923 96 W N 1.418 122.662 121.300 -0.093 0.000 2.190 96 W HA 0.169 4.830 4.660 0.001 0.000 0.330 96 W C 0.397 176.777 176.519 -0.231 0.000 1.299 96 W CA 0.361 57.593 57.345 -0.188 0.000 1.215 96 W CB 1.190 30.517 29.460 -0.220 0.000 1.147 96 W HN 0.362 nan 8.180 nan 0.000 0.563 97 T N 0.473 114.940 114.554 -0.145 0.000 2.906 97 T HA 0.690 5.041 4.350 0.001 0.000 0.295 97 T C -1.023 173.481 174.700 -0.327 0.000 1.061 97 T CA -0.748 61.280 62.100 -0.121 0.000 1.000 97 T CB 1.810 70.669 68.868 -0.014 0.000 1.103 97 T HN 0.091 nan 8.240 nan 0.000 0.486 98 F N 0.101 120.066 119.950 0.025 0.000 2.538 98 F HA 0.737 5.265 4.527 0.002 0.000 0.325 98 F C 1.073 176.922 175.800 0.080 0.000 1.066 98 F CA -0.876 57.144 58.000 0.032 0.000 0.946 98 F CB 1.521 40.491 39.000 -0.050 0.000 1.199 98 F HN 0.988 nan 8.300 nan 0.000 0.473 99 G N -0.128 108.859 108.800 0.311 0.000 2.599 99 G HA2 0.396 4.357 3.960 0.001 0.000 0.264 99 G HA3 0.396 4.357 3.960 0.001 0.000 0.264 99 G C 0.958 176.078 174.900 0.368 0.000 1.200 99 G CA -0.301 44.949 45.100 0.250 0.000 0.896 99 G HN 0.956 nan 8.290 nan 0.000 0.536 100 G N -1.092 107.866 108.800 0.264 0.000 2.535 100 G HA2 0.427 4.388 3.960 0.001 0.000 0.218 100 G HA3 0.427 4.388 3.960 0.001 0.000 0.218 100 G C 1.063 176.124 174.900 0.269 0.000 1.122 100 G CA 1.034 46.292 45.100 0.264 0.000 0.769 100 G HN 2.011 nan 8.290 nan 0.000 0.549 101 G N -2.118 106.767 108.800 0.142 0.000 2.699 101 G HA2 0.321 4.282 3.960 0.001 0.000 0.686 101 G HA3 0.321 4.282 3.960 0.001 0.000 0.686 101 G C -0.357 174.461 174.900 -0.136 0.000 1.301 101 G CA 0.090 44.970 45.100 -0.368 0.000 0.816 101 G HN 1.285 nan 8.290 nan 0.000 0.595 102 T N -0.959 113.514 114.554 -0.135 0.000 2.971 102 T HA 0.616 4.966 4.350 0.001 0.000 0.304 102 T C -0.444 174.284 174.700 0.047 0.000 1.038 102 T CA -0.512 61.596 62.100 0.013 0.000 1.007 102 T CB 1.680 70.599 68.868 0.085 0.000 1.055 102 T HN 0.860 nan 8.240 nan 0.000 0.451 103 K N 4.129 124.558 120.400 0.048 0.000 2.250 103 K HA 0.484 4.805 4.320 0.001 0.000 0.285 103 K C -0.631 176.048 176.600 0.131 0.000 1.097 103 K CA -0.949 55.387 56.287 0.081 0.000 0.913 103 K CB -0.052 32.485 32.500 0.062 0.000 1.179 103 K HN 0.565 nan 8.250 nan 0.000 0.462 104 L N 4.843 126.188 121.223 0.204 0.000 2.290 104 L HA 0.368 4.709 4.340 0.001 0.000 0.284 104 L C -0.449 176.529 176.870 0.180 0.000 1.078 104 L CA 0.298 55.252 54.840 0.189 0.000 0.815 104 L CB 0.480 42.684 42.059 0.242 0.000 1.162 104 L HN 0.799 nan 8.230 nan 0.000 0.435 105 E N 4.973 125.266 120.200 0.155 0.000 2.359 105 E HA 0.523 4.874 4.350 0.001 0.000 0.266 105 E C -1.145 175.524 176.600 0.115 0.000 0.920 105 E CA -1.060 55.438 56.400 0.162 0.000 0.788 105 E CB 1.737 31.598 29.700 0.268 0.000 1.279 105 E HN 0.396 nan 8.360 nan 0.000 0.438 106 I N 1.362 121.967 120.570 0.058 0.000 2.428 106 I HA 0.182 4.353 4.170 0.001 0.000 0.289 106 I C 0.236 176.315 176.117 -0.064 0.000 1.019 106 I CA -0.484 60.806 61.300 -0.016 0.000 1.351 106 I CB 0.885 38.839 38.000 -0.077 0.000 1.412 106 I HN 0.620 nan 8.210 nan 0.000 0.513 107 K N 7.506 127.876 120.400 -0.050 0.000 2.250 107 K HA 0.277 4.598 4.320 0.001 0.000 0.280 107 K C 0.069 176.527 176.600 -0.236 0.000 1.098 107 K CA -0.473 55.773 56.287 -0.069 0.000 0.916 107 K CB 0.617 33.160 32.500 0.073 0.000 1.209 107 K HN 0.675 nan 8.250 nan 0.000 0.461 108 R N 1.938 122.078 120.500 -0.601 0.000 2.719 108 R HA 0.615 4.955 4.340 0.001 0.000 0.233 108 R C -0.351 175.809 176.300 -0.234 0.000 1.257 108 R CA -0.919 54.937 56.100 -0.406 0.000 1.109 108 R CB 0.390 30.415 30.300 -0.458 0.000 1.447 108 R HN 0.324 nan 8.270 nan 0.000 0.537 109 A N 0.752 123.527 122.820 -0.076 0.000 2.366 109 A HA 0.157 4.477 4.320 0.001 0.000 0.249 109 A C -0.627 177.076 177.584 0.200 0.000 1.084 109 A CA -0.461 51.615 52.037 0.064 0.000 0.794 109 A CB -0.057 18.972 19.000 0.049 0.000 1.034 109 A HN 0.723 nan 8.150 nan 0.000 0.491 110 D N 0.468 121.025 120.400 0.261 0.000 2.455 110 D HA 0.442 5.083 4.640 0.001 0.000 0.241 110 D C 0.026 176.504 176.300 0.298 0.000 1.138 110 D CA 1.315 55.527 54.000 0.353 0.000 0.877 110 D CB 0.972 41.925 40.800 0.254 0.000 1.187 110 D HN 0.722 nan 8.370 nan 0.000 0.451 111 A N 1.295 124.335 122.820 0.366 0.000 2.381 111 A HA 0.674 4.995 4.320 0.001 0.000 0.299 111 A C -0.355 177.346 177.584 0.195 0.000 1.049 111 A CA -0.732 51.452 52.037 0.244 0.000 0.715 111 A CB 1.401 20.524 19.000 0.205 0.000 1.222 111 A HN 0.543 nan 8.150 nan 0.000 0.428 112 A N 3.938 126.838 122.820 0.133 0.000 2.371 112 A HA 0.750 5.071 4.320 0.001 0.000 0.257 112 A C -2.215 175.384 177.584 0.025 0.000 1.089 112 A CA -1.292 50.770 52.037 0.043 0.000 0.794 112 A CB -0.187 18.860 19.000 0.077 0.000 1.029 112 A HN 0.619 nan 8.150 nan 0.000 0.488 113 P HA 0.229 nan 4.420 nan 0.000 0.281 113 P C -0.587 176.735 177.300 0.036 0.000 1.249 113 P CA -0.089 63.039 63.100 0.048 0.000 0.810 113 P CB 0.909 32.542 31.700 -0.112 0.000 1.008 114 T N 1.960 116.561 114.554 0.079 0.000 2.811 114 T HA 0.262 4.613 4.350 0.001 0.000 0.309 114 T C 0.214 174.960 174.700 0.077 0.000 1.005 114 T CA -0.236 61.901 62.100 0.062 0.000 0.955 114 T CB -0.167 68.741 68.868 0.066 0.000 0.970 114 T HN 0.088 nan 8.240 nan 0.000 0.496 115 V N 3.688 123.625 119.914 0.039 0.000 2.509 115 V HA 0.564 4.685 4.120 0.001 0.000 0.284 115 V C 0.282 176.399 176.094 0.038 0.000 1.047 115 V CA -0.543 61.777 62.300 0.033 0.000 0.952 115 V CB 1.532 33.330 31.823 -0.042 0.000 0.988 115 V HN 0.854 nan 8.190 nan 0.000 0.469 116 S N 4.575 120.325 115.700 0.083 0.000 2.541 116 S HA 0.692 5.162 4.470 0.001 0.000 0.280 116 S C -0.719 173.819 174.600 -0.104 0.000 1.112 116 S CA -0.450 57.737 58.200 -0.022 0.000 0.925 116 S CB 2.049 65.334 63.200 0.142 0.000 1.067 116 S HN 0.705 nan 8.310 nan 0.000 0.479 117 I N 2.461 122.834 120.570 -0.328 0.000 2.509 117 I HA 0.685 4.855 4.170 0.001 0.000 0.293 117 I C -1.953 173.865 176.117 -0.497 0.000 1.020 117 I CA -1.011 60.194 61.300 -0.157 0.000 1.088 117 I CB 0.904 38.958 38.000 0.089 0.000 1.267 117 I HN 0.561 nan 8.210 nan 0.000 0.430 118 F N 6.831 126.779 119.950 -0.003 0.000 2.529 118 F HA 0.601 5.128 4.527 0.000 0.000 0.320 118 F C -2.379 173.262 175.800 -0.265 0.000 1.118 118 F CA -2.274 55.637 58.000 -0.148 0.000 0.915 118 F CB 1.464 40.390 39.000 -0.124 0.000 1.161 118 F HN 0.254 nan 8.300 nan 0.000 0.445 119 P HA 0.300 nan 4.420 nan 0.000 0.276 119 P C -2.607 174.514 177.300 -0.298 0.000 1.252 119 P CA -1.368 61.352 63.100 -0.634 0.000 0.802 119 P CB 0.253 31.447 31.700 -0.843 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.269 120 P C -0.170 176.994 177.300 -0.225 0.000 1.209 120 P CA 0.154 63.043 63.100 -0.351 0.000 0.776 120 P CB 0.189 31.518 31.700 -0.618 0.000 0.876 121 S N 0.532 116.135 115.700 -0.163 0.000 2.601 121 S HA 0.143 4.614 4.470 0.001 0.000 0.271 121 S C 1.101 175.644 174.600 -0.094 0.000 1.305 121 S CA -0.265 57.872 58.200 -0.105 0.000 1.022 121 S CB 0.584 63.735 63.200 -0.082 0.000 0.940 121 S HN 0.327 nan 8.310 nan 0.000 0.525 122 S N 1.140 116.805 115.700 -0.059 0.000 2.419 122 S HA -0.145 4.326 4.470 0.001 0.000 0.233 122 S C 1.641 176.217 174.600 -0.039 0.000 1.016 122 S CA 1.265 59.442 58.200 -0.038 0.000 0.974 122 S CB -0.550 62.638 63.200 -0.019 0.000 0.786 122 S HN 0.912 nan 8.310 nan 0.000 0.492 123 E N 1.405 121.578 120.200 -0.044 0.000 2.051 123 E HA -0.220 4.130 4.350 0.001 0.000 0.192 123 E C 2.274 178.845 176.600 -0.049 0.000 0.991 123 E CA 1.088 57.464 56.400 -0.040 0.000 0.799 123 E CB -0.146 29.531 29.700 -0.039 0.000 0.748 123 E HN 0.616 nan 8.360 nan 0.000 0.449 124 Q N 0.136 119.895 119.800 -0.069 0.000 2.083 124 Q HA -0.129 4.212 4.340 0.001 0.000 0.198 124 Q C 2.331 178.284 176.000 -0.077 0.000 0.969 124 Q CA 1.013 56.769 55.803 -0.079 0.000 0.838 124 Q CB 0.005 28.679 28.738 -0.107 0.000 0.900 124 Q HN 0.363 nan 8.270 nan 0.000 0.436 125 L N 0.021 121.193 121.223 -0.086 0.000 2.083 125 L HA -0.184 4.157 4.340 0.001 0.000 0.209 125 L C 2.474 179.327 176.870 -0.029 0.000 1.083 125 L CA 1.389 56.191 54.840 -0.064 0.000 0.752 125 L CB -0.568 41.460 42.059 -0.052 0.000 0.899 125 L HN 0.242 nan 8.230 nan 0.000 0.433 126 T N -0.653 113.885 114.554 -0.027 0.000 2.759 126 T HA -0.151 4.200 4.350 0.001 0.000 0.269 126 T C 1.897 176.588 174.700 -0.016 0.000 1.042 126 T CA 1.694 63.785 62.100 -0.016 0.000 1.140 126 T CB -0.159 68.699 68.868 -0.016 0.000 0.864 126 T HN 0.543 nan 8.240 nan 0.000 0.455 127 S N 0.028 115.714 115.700 -0.025 0.000 2.603 127 S HA 0.343 4.814 4.470 0.001 0.000 0.220 127 S C 1.701 176.289 174.600 -0.021 0.000 0.967 127 S CA 0.515 58.702 58.200 -0.023 0.000 0.920 127 S CB -0.114 63.069 63.200 -0.029 0.000 0.773 127 S HN 0.704 nan 8.310 nan 0.000 0.529 128 G N -0.111 108.678 108.800 -0.019 0.000 2.141 128 G HA2 -0.035 3.926 3.960 0.001 0.000 0.242 128 G HA3 -0.035 3.926 3.960 0.001 0.000 0.242 128 G C 0.237 175.125 174.900 -0.020 0.000 0.982 128 G CA -0.250 44.844 45.100 -0.011 0.000 0.662 128 G HN 1.133 nan 8.290 nan 0.000 0.527 129 G N -1.262 107.511 108.800 -0.045 0.000 2.537 129 G HA2 0.918 4.879 3.960 0.001 0.000 0.308 129 G HA3 0.918 4.879 3.960 0.001 0.000 0.308 129 G C -0.527 174.300 174.900 -0.121 0.000 1.237 129 G CA -0.133 44.928 45.100 -0.065 0.000 0.968 129 G HN 1.696 nan 8.290 nan 0.000 0.481 130 A N 0.552 123.278 122.820 -0.158 0.000 2.599 130 A HA 0.711 5.032 4.320 0.001 0.000 0.281 130 A C -0.278 177.137 177.584 -0.282 0.000 1.137 130 A CA -0.433 51.422 52.037 -0.304 0.000 0.767 130 A CB 1.000 19.732 19.000 -0.447 0.000 1.266 130 A HN 0.747 nan 8.150 nan 0.000 0.420 131 S N 0.521 116.063 115.700 -0.262 0.000 2.565 131 S HA 0.704 5.175 4.470 0.001 0.000 0.290 131 S C -0.202 174.255 174.600 -0.239 0.000 1.150 131 S CA -0.556 57.505 58.200 -0.231 0.000 1.058 131 S CB 1.692 64.790 63.200 -0.170 0.000 1.032 131 S HN 0.678 nan 8.310 nan 0.000 0.510 132 V N 2.974 122.744 119.914 -0.241 0.000 2.487 132 V HA 0.508 4.629 4.120 0.001 0.000 0.298 132 V C -0.530 175.569 176.094 0.008 0.000 1.028 132 V CA -0.645 61.602 62.300 -0.088 0.000 0.860 132 V CB 1.648 33.430 31.823 -0.068 0.000 0.991 132 V HN 0.680 nan 8.190 nan 0.000 0.427 133 V N 3.219 123.229 119.914 0.159 0.000 2.628 133 V HA 0.496 4.617 4.120 0.001 0.000 0.306 133 V C -0.337 175.885 176.094 0.214 0.000 1.045 133 V CA -0.437 61.935 62.300 0.120 0.000 0.905 133 V CB 1.971 33.654 31.823 -0.233 0.000 0.997 133 V HN 0.966 nan 8.190 nan 0.000 0.436 134 c N 4.873 123.547 118.600 0.125 0.000 2.340 134 c HA 0.666 5.237 4.570 0.001 0.000 0.323 134 c C -0.548 173.496 174.090 -0.077 0.000 1.260 134 c CA -0.749 55.578 56.329 -0.003 0.000 1.464 134 c CB 0.453 42.861 42.510 -0.170 0.000 2.156 134 c HN 0.678 nan 8.230 nan 0.000 0.476 135 F N 4.934 124.986 119.950 0.170 0.000 2.420 135 F HA 0.588 5.116 4.527 0.001 0.000 0.342 135 F C 0.152 175.981 175.800 0.048 0.000 1.113 135 F CA -0.956 57.111 58.000 0.111 0.000 1.059 135 F CB 1.022 40.127 39.000 0.176 0.000 1.128 135 F HN 0.162 nan 8.300 nan 0.000 0.475 136 L N 4.348 125.707 121.223 0.225 0.000 2.384 136 L HA 0.371 4.712 4.340 0.001 0.000 0.261 136 L C -0.597 176.448 176.870 0.292 0.000 1.024 136 L CA -0.247 54.662 54.840 0.114 0.000 0.899 136 L CB 0.505 42.501 42.059 -0.104 0.000 1.243 136 L HN 0.635 nan 8.230 nan 0.000 0.449 137 N N 2.424 121.269 118.700 0.241 0.000 2.456 137 N HA 0.305 5.046 4.740 0.001 0.000 0.296 137 N C -0.366 175.267 175.510 0.204 0.000 1.102 137 N CA -0.800 52.368 53.050 0.196 0.000 0.924 137 N CB 0.879 39.410 38.487 0.074 0.000 1.186 137 N HN 0.410 nan 8.380 nan 0.000 0.492 138 N N 0.596 119.342 118.700 0.076 0.000 2.608 138 N HA -0.205 4.535 4.740 0.001 0.000 0.273 138 N C -1.598 173.965 175.510 0.090 0.000 1.133 138 N CA 0.676 53.731 53.050 0.009 0.000 0.726 138 N CB -1.251 37.248 38.487 0.020 0.000 0.890 138 N HN 0.397 nan 8.380 nan 0.000 0.548 139 F N -1.600 118.400 119.950 0.082 0.000 2.631 139 F HA 0.862 5.389 4.527 0.001 0.000 0.328 139 F C -0.636 175.321 175.800 0.262 0.000 1.067 139 F CA -1.478 56.543 58.000 0.035 0.000 0.969 139 F CB 1.429 40.285 39.000 -0.240 0.000 1.332 139 F HN 0.029 nan 8.300 nan 0.000 0.490 140 Y N 1.080 121.590 120.300 0.351 0.000 2.436 140 Y HA 0.512 5.062 4.550 0.001 0.000 0.327 140 Y C -3.069 173.180 175.900 0.582 0.000 1.138 140 Y CA -2.316 56.042 58.100 0.430 0.000 1.042 140 Y CB 2.455 41.064 38.460 0.249 0.000 1.302 140 Y HN 0.415 nan 8.280 nan 0.000 0.439 141 P HA 0.118 nan 4.420 nan 0.000 0.271 141 P C 0.143 177.510 177.300 0.112 0.000 1.244 141 P CA -0.013 62.820 63.100 -0.445 0.000 0.793 141 P CB 0.866 32.403 31.700 -0.271 0.000 0.984 142 K N 0.972 121.243 120.400 -0.216 0.000 2.097 142 K HA -0.099 4.222 4.320 0.001 0.000 0.206 142 K C -0.120 176.663 176.600 0.304 0.000 1.049 142 K CA 1.053 57.236 56.287 -0.174 0.000 0.933 142 K CB -0.350 31.580 32.500 -0.950 0.000 0.717 142 K HN 0.467 nan 8.250 nan 0.000 0.442 143 D N 1.618 122.073 120.400 0.091 0.000 2.451 143 D HA -0.008 4.632 4.640 0.001 0.000 0.254 143 D C -0.095 176.339 176.300 0.224 0.000 1.204 143 D CA 0.869 54.927 54.000 0.096 0.000 0.896 143 D CB 0.652 41.437 40.800 -0.026 0.000 1.136 143 D HN 0.264 nan 8.370 nan 0.000 0.499 144 I N 1.667 122.390 120.570 0.255 0.000 2.842 144 I HA 0.159 4.330 4.170 0.001 0.000 0.297 144 I C -1.658 174.548 176.117 0.149 0.000 1.380 144 I CA -0.737 60.651 61.300 0.148 0.000 1.018 144 I CB 2.481 40.426 38.000 -0.091 0.000 1.311 144 I HN 0.194 nan 8.210 nan 0.000 0.439 145 N N 5.592 124.316 118.700 0.040 0.000 2.269 145 N HA 0.612 5.353 4.740 0.001 0.000 0.304 145 N C -2.019 173.463 175.510 -0.046 0.000 1.072 145 N CA -0.281 52.790 53.050 0.035 0.000 0.802 145 N CB 2.519 41.018 38.487 0.020 0.000 1.348 145 N HN 0.350 nan 8.380 nan 0.000 0.484 146 V N 2.721 122.604 119.914 -0.052 0.000 2.604 146 V HA 0.451 4.571 4.120 0.001 0.000 0.305 146 V C -0.204 175.814 176.094 -0.127 0.000 1.043 146 V CA -0.791 61.414 62.300 -0.158 0.000 0.888 146 V CB 1.861 33.551 31.823 -0.222 0.000 0.995 146 V HN 0.606 nan 8.190 nan 0.000 0.429 147 K N 3.252 123.536 120.400 -0.193 0.000 2.397 147 K HA 0.464 4.785 4.320 0.001 0.000 0.253 147 K C -1.781 174.719 176.600 -0.167 0.000 0.932 147 K CA -0.566 55.664 56.287 -0.095 0.000 0.795 147 K CB 1.634 34.105 32.500 -0.050 0.000 1.159 147 K HN 0.639 nan 8.250 nan 0.000 0.424 148 W N 3.110 124.407 121.300 -0.005 0.000 2.438 148 W HA 0.402 5.064 4.660 0.002 0.000 0.324 148 W C -0.112 176.392 176.519 -0.026 0.000 1.119 148 W CA -0.516 56.827 57.345 -0.003 0.000 1.221 148 W CB 1.425 30.894 29.460 0.015 0.000 1.253 148 W HN 0.229 nan 8.180 nan 0.000 0.555 149 K N 3.761 124.308 120.400 0.244 0.000 2.482 149 K HA 0.520 4.841 4.320 0.001 0.000 0.251 149 K C -1.183 175.414 176.600 -0.004 0.000 0.936 149 K CA -0.787 55.543 56.287 0.072 0.000 0.791 149 K CB 2.137 34.637 32.500 0.000 0.000 1.213 149 K HN 0.349 nan 8.250 nan 0.000 0.428 150 I N 2.991 123.492 120.570 -0.115 0.000 2.411 150 I HA 0.114 4.285 4.170 0.001 0.000 0.284 150 I C -0.604 175.351 176.117 -0.270 0.000 1.012 150 I CA -0.421 60.683 61.300 -0.326 0.000 1.119 150 I CB 1.516 39.289 38.000 -0.379 0.000 1.261 150 I HN 0.698 nan 8.210 nan 0.000 0.448 151 D N 5.404 125.632 120.400 -0.287 0.000 2.772 151 D HA -0.193 4.448 4.640 0.001 0.000 0.233 151 D C 1.167 177.407 176.300 -0.100 0.000 1.143 151 D CA 1.689 55.597 54.000 -0.154 0.000 0.700 151 D CB -0.870 39.904 40.800 -0.042 0.000 1.076 151 D HN 1.127 nan 8.370 nan 0.000 0.430 152 G N -1.586 107.152 108.800 -0.103 0.000 2.267 152 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 152 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 152 G C 0.457 175.328 174.900 -0.048 0.000 0.998 152 G CA 0.484 45.545 45.100 -0.064 0.000 0.620 152 G HN 0.604 nan 8.290 nan 0.000 0.529 153 S N 1.913 117.579 115.700 -0.056 0.000 2.489 153 S HA 0.605 5.076 4.470 0.001 0.000 0.277 153 S C 0.437 175.024 174.600 -0.022 0.000 1.230 153 S CA 0.474 58.652 58.200 -0.037 0.000 1.053 153 S CB 1.353 64.529 63.200 -0.041 0.000 0.955 153 S HN 1.235 nan 8.310 nan 0.000 0.488 154 E N 2.191 122.391 120.200 0.000 0.000 2.415 154 E HA 0.240 4.591 4.350 0.001 0.000 0.263 154 E C -0.000 176.621 176.600 0.035 0.000 0.995 154 E CA -0.343 56.075 56.400 0.030 0.000 0.915 154 E CB 0.164 29.881 29.700 0.028 0.000 0.951 154 E HN 0.492 nan 8.360 nan 0.000 0.449 155 R N 1.745 122.290 120.500 0.074 0.000 2.295 155 R HA 0.308 4.649 4.340 0.001 0.000 0.324 155 R C -0.814 175.534 176.300 0.080 0.000 0.968 155 R CA -0.288 55.843 56.100 0.052 0.000 0.837 155 R CB 0.877 31.197 30.300 0.033 0.000 1.133 155 R HN 0.641 nan 8.270 nan 0.000 0.450 156 Q N 5.144 124.973 119.800 0.048 0.000 2.798 156 Q HA 0.363 4.704 4.340 0.001 0.000 0.250 156 Q C -1.134 174.885 176.000 0.033 0.000 1.006 156 Q CA -0.678 55.159 55.803 0.056 0.000 0.759 156 Q CB 0.902 29.670 28.738 0.051 0.000 1.201 156 Q HN 0.861 nan 8.270 nan 0.000 0.486 157 N N -0.978 117.734 118.700 0.020 0.000 5.634 157 N HA 0.015 4.756 4.740 0.001 0.000 0.150 157 N C 0.060 175.553 175.510 -0.030 0.000 1.008 157 N CA 0.208 53.259 53.050 0.002 0.000 1.120 157 N CB 0.081 38.569 38.487 0.001 0.000 1.499 157 N HN 0.427 nan 8.380 nan 0.000 0.865 158 G N -0.565 108.217 108.800 -0.031 0.000 2.143 158 G HA2 -0.117 3.843 3.960 0.001 0.000 0.249 158 G HA3 -0.117 3.843 3.960 0.001 0.000 0.249 158 G C -0.077 174.762 174.900 -0.101 0.000 0.981 158 G CA 0.624 45.685 45.100 -0.064 0.000 0.665 158 G HN 1.799 nan 8.290 nan 0.000 0.528 159 V N -1.523 118.356 119.914 -0.058 0.000 2.483 159 V HA 0.891 5.012 4.120 0.001 0.000 0.295 159 V C 0.197 176.316 176.094 0.041 0.000 1.035 159 V CA -1.342 60.933 62.300 -0.042 0.000 0.896 159 V CB 1.920 33.768 31.823 0.042 0.000 0.986 159 V HN 0.340 nan 8.190 nan 0.000 0.447 160 L N 4.897 126.152 121.223 0.054 0.000 2.365 160 L HA 0.673 5.013 4.340 0.001 0.000 0.273 160 L C -0.503 176.441 176.870 0.123 0.000 1.000 160 L CA -0.610 54.281 54.840 0.084 0.000 0.819 160 L CB 2.164 44.253 42.059 0.051 0.000 1.284 160 L HN 0.749 nan 8.230 nan 0.000 0.418 161 N N 1.289 120.085 118.700 0.159 0.000 2.292 161 N HA 0.561 5.301 4.740 0.001 0.000 0.303 161 N C -1.235 174.412 175.510 0.229 0.000 1.140 161 N CA -0.511 52.636 53.050 0.162 0.000 0.788 161 N CB 2.470 41.097 38.487 0.233 0.000 1.361 161 N HN 0.417 nan 8.380 nan 0.000 0.489 162 S N 0.350 116.151 115.700 0.167 0.000 2.592 162 S HA 0.418 4.889 4.470 0.001 0.000 0.275 162 S C -1.812 172.952 174.600 0.274 0.000 1.169 162 S CA -0.726 57.655 58.200 0.302 0.000 0.958 162 S CB 0.740 64.059 63.200 0.199 0.000 1.095 162 S HN 0.442 nan 8.310 nan 0.000 0.471 163 W N 2.579 123.961 121.300 0.137 0.000 2.570 163 W HA 0.379 5.040 4.660 0.002 0.000 0.337 163 W C 0.351 176.952 176.519 0.138 0.000 1.067 163 W CA -0.730 56.709 57.345 0.158 0.000 1.229 163 W CB 2.058 31.601 29.460 0.139 0.000 1.355 163 W HN 0.474 nan 8.180 nan 0.000 0.555 164 T N 2.198 116.975 114.554 0.371 0.000 2.849 164 T HA 0.077 4.427 4.350 0.001 0.000 0.284 164 T C 0.134 175.018 174.700 0.308 0.000 1.004 164 T CA -0.386 61.857 62.100 0.238 0.000 1.021 164 T CB 0.697 69.641 68.868 0.126 0.000 1.013 164 T HN 0.202 nan 8.240 nan 0.000 0.527 165 D N 1.041 121.557 120.400 0.194 0.000 2.383 165 D HA 0.086 4.727 4.640 0.001 0.000 0.248 165 D C 0.379 176.703 176.300 0.040 0.000 1.170 165 D CA -0.283 53.834 54.000 0.195 0.000 0.977 165 D CB 0.586 41.450 40.800 0.107 0.000 1.120 165 D HN 0.451 nan 8.370 nan 0.000 0.481 166 Q N 1.104 120.832 119.800 -0.121 0.000 2.262 166 Q HA -0.072 4.269 4.340 0.001 0.000 0.298 166 Q C -0.644 175.191 176.000 -0.274 0.000 1.083 166 Q CA 0.113 55.578 55.803 -0.564 0.000 0.962 166 Q CB 0.384 28.856 28.738 -0.444 0.000 1.104 166 Q HN 0.265 nan 8.270 nan 0.000 0.376 167 D N 1.644 121.875 120.400 -0.282 0.000 2.455 167 D HA -0.043 4.598 4.640 0.001 0.000 0.241 167 D C 0.795 177.021 176.300 -0.124 0.000 1.138 167 D CA 0.628 54.534 54.000 -0.157 0.000 0.877 167 D CB 0.928 41.645 40.800 -0.139 0.000 1.187 167 D HN 0.599 nan 8.370 nan 0.000 0.451 168 S N 3.560 119.213 115.700 -0.079 0.000 2.399 168 S HA -0.163 4.308 4.470 0.001 0.000 0.231 168 S C 1.477 176.044 174.600 -0.056 0.000 1.022 168 S CA 0.618 58.784 58.200 -0.057 0.000 0.983 168 S CB -0.091 63.087 63.200 -0.036 0.000 0.803 168 S HN 0.445 nan 8.310 nan 0.000 0.480 169 K N 1.535 121.899 120.400 -0.060 0.000 2.242 169 K HA 0.088 4.408 4.320 0.001 0.000 0.200 169 K C 0.912 177.475 176.600 -0.062 0.000 1.050 169 K CA 1.266 57.521 56.287 -0.052 0.000 0.981 169 K CB -0.204 32.270 32.500 -0.043 0.000 0.795 169 K HN 0.711 nan 8.250 nan 0.000 0.477 170 D N -1.286 119.066 120.400 -0.079 0.000 2.540 170 D HA 0.076 4.717 4.640 0.001 0.000 0.229 170 D C -0.386 175.842 176.300 -0.121 0.000 1.250 170 D CA -0.117 53.833 54.000 -0.084 0.000 0.817 170 D CB 0.336 41.099 40.800 -0.062 0.000 1.060 170 D HN -0.165 nan 8.370 nan 0.000 0.508 171 S N -0.356 115.253 115.700 -0.152 0.000 3.521 171 S HA -0.187 4.284 4.470 0.001 0.000 0.328 171 S C 0.675 175.119 174.600 -0.260 0.000 1.165 171 S CA 1.248 59.318 58.200 -0.217 0.000 0.941 171 S CB -2.457 60.609 63.200 -0.224 0.000 0.951 171 S HN 0.865 nan 8.310 nan 0.000 0.539 172 T N -1.665 112.754 114.554 -0.226 0.000 2.884 172 T HA 0.762 5.113 4.350 0.001 0.000 0.277 172 T C -0.190 174.255 174.700 -0.426 0.000 0.976 172 T CA -0.594 61.397 62.100 -0.182 0.000 0.956 172 T CB 0.960 69.771 68.868 -0.095 0.000 1.113 172 T HN 0.164 nan 8.240 nan 0.000 0.554 173 Y N -1.085 119.021 120.300 -0.323 0.000 2.630 173 Y HA 0.701 5.252 4.550 0.001 0.000 0.337 173 Y C 0.432 175.917 175.900 -0.691 0.000 1.051 173 Y CA -0.846 56.987 58.100 -0.445 0.000 1.121 173 Y CB 2.593 40.763 38.460 -0.483 0.000 1.299 173 Y HN 0.805 nan 8.280 nan 0.000 0.498 174 S N 1.319 116.918 115.700 -0.168 0.000 2.579 174 S HA 0.768 5.239 4.470 0.001 0.000 0.272 174 S C -1.420 173.234 174.600 0.090 0.000 1.141 174 S CA -0.900 57.299 58.200 -0.002 0.000 0.843 174 S CB 1.967 65.176 63.200 0.014 0.000 1.122 174 S HN 0.600 nan 8.310 nan 0.000 0.468 175 M N 0.685 120.349 119.600 0.106 0.000 2.470 175 M HA 0.799 5.279 4.480 0.001 0.000 0.285 175 M C -1.351 174.923 176.300 -0.042 0.000 1.213 175 M CA -0.287 54.865 55.300 -0.248 0.000 0.901 175 M CB 2.170 34.174 32.600 -0.995 0.000 1.718 175 M HN 0.456 nan 8.290 nan 0.000 0.469 176 S N 1.352 117.031 115.700 -0.036 0.000 2.513 176 S HA 0.845 5.315 4.470 0.001 0.000 0.299 176 S C -1.531 173.066 174.600 -0.006 0.000 1.087 176 S CA -0.457 57.796 58.200 0.089 0.000 1.012 176 S CB 1.834 65.171 63.200 0.228 0.000 1.044 176 S HN 0.885 nan 8.310 nan 0.000 0.485 177 S N 2.463 118.187 115.700 0.040 0.000 2.619 177 S HA 0.679 5.149 4.470 0.001 0.000 0.280 177 S C -1.345 173.427 174.600 0.287 0.000 1.150 177 S CA -0.429 57.877 58.200 0.177 0.000 0.978 177 S CB 1.349 64.686 63.200 0.228 0.000 1.041 177 S HN 0.719 nan 8.310 nan 0.000 0.485 178 T N 5.415 120.064 114.554 0.160 0.000 2.812 178 T HA 0.423 4.774 4.350 0.001 0.000 0.282 178 T C -0.974 173.600 174.700 -0.211 0.000 0.990 178 T CA -0.574 61.523 62.100 -0.004 0.000 0.960 178 T CB 1.205 70.042 68.868 -0.051 0.000 0.948 178 T HN 0.618 nan 8.240 nan 0.000 0.438 179 L N 4.160 125.030 121.223 -0.588 0.000 2.262 179 L HA 0.508 4.849 4.340 0.001 0.000 0.288 179 L C -0.726 175.883 176.870 -0.435 0.000 1.035 179 L CA -0.205 54.173 54.840 -0.769 0.000 0.820 179 L CB 0.663 41.763 42.059 -1.598 0.000 1.204 179 L HN 0.627 nan 8.230 nan 0.000 0.424 180 T N 6.402 120.796 114.554 -0.267 0.000 2.794 180 T HA 0.726 5.077 4.350 0.001 0.000 0.280 180 T C -0.327 174.296 174.700 -0.127 0.000 0.987 180 T CA -0.337 61.656 62.100 -0.178 0.000 0.993 180 T CB 1.509 70.303 68.868 -0.123 0.000 0.939 180 T HN 0.510 nan 8.240 nan 0.000 0.449 181 L N 0.256 121.421 121.223 -0.097 0.000 2.502 181 L HA 0.765 5.106 4.340 0.001 0.000 0.253 181 L C 0.378 177.239 176.870 -0.016 0.000 1.070 181 L CA -1.320 53.499 54.840 -0.035 0.000 0.871 181 L CB 0.152 42.219 42.059 0.013 0.000 1.487 181 L HN 0.601 nan 8.230 nan 0.000 0.408 182 T N -3.057 111.512 114.554 0.024 0.000 2.868 182 T HA 0.253 4.604 4.350 0.001 0.000 0.292 182 T C 0.852 175.596 174.700 0.074 0.000 1.028 182 T CA -0.066 62.053 62.100 0.031 0.000 1.059 182 T CB 1.003 69.895 68.868 0.040 0.000 0.991 182 T HN 0.888 nan 8.240 nan 0.000 0.531 183 K N 0.609 121.043 120.400 0.056 0.000 2.097 183 K HA -0.191 4.129 4.320 0.001 0.000 0.206 183 K C 1.328 178.028 176.600 0.168 0.000 1.049 183 K CA 1.743 58.092 56.287 0.103 0.000 0.933 183 K CB -0.314 32.218 32.500 0.053 0.000 0.717 183 K HN 0.631 nan 8.250 nan 0.000 0.442 184 D N 0.846 121.312 120.400 0.111 0.000 2.104 184 D HA -0.194 4.447 4.640 0.001 0.000 0.194 184 D C 1.775 178.150 176.300 0.126 0.000 0.994 184 D CA 1.266 55.324 54.000 0.097 0.000 0.830 184 D CB -0.051 40.788 40.800 0.064 0.000 0.959 184 D HN 0.459 nan 8.370 nan 0.000 0.452 185 E N -0.960 119.334 120.200 0.156 0.000 2.216 185 E HA -0.171 4.180 4.350 0.001 0.000 0.192 185 E C 1.927 178.728 176.600 0.335 0.000 0.988 185 E CA 0.199 56.729 56.400 0.218 0.000 0.834 185 E CB -0.029 29.785 29.700 0.190 0.000 0.772 185 E HN 0.277 nan 8.360 nan 0.000 0.479 186 Y N 1.652 122.056 120.300 0.174 0.000 2.242 186 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 186 Y C 1.412 177.453 175.900 0.235 0.000 1.137 186 Y CA 1.770 59.995 58.100 0.208 0.000 1.181 186 Y CB 0.142 38.631 38.460 0.050 0.000 0.989 186 Y HN 0.021 nan 8.280 nan 0.000 0.527 187 E N -0.373 119.896 120.200 0.115 0.000 2.511 187 E HA -0.024 4.327 4.350 0.001 0.000 0.196 187 E C 1.583 178.158 176.600 -0.040 0.000 1.066 187 E CA -0.021 56.379 56.400 0.001 0.000 0.871 187 E CB 0.084 29.827 29.700 0.070 0.000 0.863 187 E HN 0.392 nan 8.360 nan 0.000 0.520 188 R N -0.051 120.428 120.500 -0.034 0.000 2.334 188 R HA 0.146 4.487 4.340 0.001 0.000 0.216 188 R C -0.081 175.888 176.300 -0.551 0.000 0.905 188 R CA 0.279 56.248 56.100 -0.219 0.000 1.064 188 R CB 0.369 30.554 30.300 -0.192 0.000 1.046 188 R HN 0.213 nan 8.270 nan 0.000 0.508 189 H N -1.579 117.448 119.070 -0.072 0.000 2.855 189 H HA 0.339 4.895 4.556 0.001 0.000 0.363 189 H C 0.485 175.704 175.328 -0.182 0.000 1.185 189 H CA -0.771 55.189 56.048 -0.147 0.000 1.174 189 H CB 1.308 30.945 29.762 -0.209 0.000 1.857 189 H HN -0.221 nan 8.280 nan 0.000 0.565 190 N N -0.374 118.243 118.700 -0.140 0.000 2.684 190 N HA 0.023 4.763 4.740 0.001 0.000 0.220 190 N C -0.296 175.085 175.510 -0.215 0.000 1.037 190 N CA 0.500 53.470 53.050 -0.132 0.000 0.975 190 N CB 0.275 38.702 38.487 -0.100 0.000 1.426 190 N HN 0.511 nan 8.380 nan 0.000 0.450 191 S N 0.075 115.540 115.700 -0.391 0.000 2.472 191 S HA 0.635 5.105 4.470 0.001 0.000 0.303 191 S C -1.169 172.959 174.600 -0.787 0.000 1.099 191 S CA -0.664 57.280 58.200 -0.426 0.000 1.077 191 S CB 1.257 64.316 63.200 -0.235 0.000 1.031 191 S HN 0.134 nan 8.310 nan 0.000 0.487 192 Y N 0.445 120.462 120.300 -0.471 0.000 2.391 192 Y HA 0.643 5.195 4.550 0.002 0.000 0.341 192 Y C 0.331 176.105 175.900 -0.210 0.000 0.965 192 Y CA -0.549 57.324 58.100 -0.378 0.000 1.067 192 Y CB 2.693 40.716 38.460 -0.727 0.000 1.199 192 Y HN 0.756 nan 8.280 nan 0.000 0.450 193 T N 2.236 116.861 114.554 0.118 0.000 2.916 193 T HA 0.507 4.858 4.350 0.001 0.000 0.305 193 T C -1.309 173.334 174.700 -0.095 0.000 1.119 193 T CA -0.789 61.324 62.100 0.021 0.000 1.008 193 T CB 0.944 69.785 68.868 -0.044 0.000 1.129 193 T HN 0.776 nan 8.240 nan 0.000 0.480 194 c N 1.539 119.934 118.600 -0.342 0.000 2.441 194 c HA 0.841 5.412 4.570 0.001 0.000 0.318 194 c C -0.492 173.366 174.090 -0.386 0.000 1.222 194 c CA -0.832 55.077 56.329 -0.701 0.000 1.474 194 c CB 0.349 42.098 42.510 -1.268 0.000 2.125 194 c HN 0.938 nan 8.230 nan 0.000 0.479 195 E N 1.782 121.790 120.200 -0.320 0.000 2.183 195 E HA 0.670 5.021 4.350 0.001 0.000 0.271 195 E C -0.498 175.982 176.600 -0.201 0.000 0.919 195 E CA -0.438 55.842 56.400 -0.200 0.000 0.781 195 E CB 2.181 31.803 29.700 -0.131 0.000 1.140 195 E HN 0.988 nan 8.360 nan 0.000 0.402 196 A N 2.321 125.044 122.820 -0.161 0.000 2.304 196 A HA 0.506 4.826 4.320 0.001 0.000 0.314 196 A C -0.553 176.974 177.584 -0.095 0.000 1.187 196 A CA -0.624 51.320 52.037 -0.155 0.000 0.810 196 A CB 1.169 20.054 19.000 -0.191 0.000 1.183 196 A HN 0.485 nan 8.150 nan 0.000 0.487 197 T N 3.329 117.841 114.554 -0.070 0.000 2.758 197 T HA 0.494 4.845 4.350 0.001 0.000 0.285 197 T C -0.610 174.094 174.700 0.007 0.000 0.981 197 T CA -0.055 62.027 62.100 -0.030 0.000 0.965 197 T CB 0.199 69.049 68.868 -0.030 0.000 0.927 197 T HN 0.702 nan 8.240 nan 0.000 0.448 198 H N 1.882 120.899 119.070 -0.088 0.000 2.851 198 H HA 0.310 4.867 4.556 0.001 0.000 0.372 198 H C 0.518 175.828 175.328 -0.030 0.000 1.158 198 H CA -0.718 55.282 56.048 -0.080 0.000 1.159 198 H CB 1.615 31.301 29.762 -0.128 0.000 1.757 198 H HN 0.481 nan 8.280 nan 0.000 0.546 199 K N 0.643 120.633 120.400 -0.684 0.000 2.293 199 K HA -0.148 4.173 4.320 0.001 0.000 0.204 199 K C 1.632 178.123 176.600 -0.182 0.000 1.045 199 K CA 2.045 58.093 56.287 -0.397 0.000 0.933 199 K CB -0.002 32.252 32.500 -0.410 0.000 0.736 199 K HN 0.625 nan 8.250 nan 0.000 0.463 200 T N -1.914 112.611 114.554 -0.048 0.000 3.007 200 T HA -0.049 4.302 4.350 0.001 0.000 0.270 200 T C 0.804 175.548 174.700 0.072 0.000 1.107 200 T CA 0.579 62.755 62.100 0.126 0.000 1.118 200 T CB -0.160 68.888 68.868 0.301 0.000 0.889 200 T HN 0.195 nan 8.240 nan 0.000 0.506 201 S N -0.337 115.387 115.700 0.040 0.000 2.587 201 S HA 0.467 4.938 4.470 0.001 0.000 0.269 201 S C 0.537 175.138 174.600 0.002 0.000 1.154 201 S CA -0.221 57.992 58.200 0.023 0.000 0.824 201 S CB 1.377 64.596 63.200 0.031 0.000 1.118 201 S HN 0.249 nan 8.310 nan 0.000 0.462 202 T N -1.425 113.128 114.554 -0.002 0.000 3.057 202 T HA 0.254 4.605 4.350 0.001 0.000 0.254 202 T C 0.504 175.198 174.700 -0.010 0.000 1.094 202 T CA 0.253 62.347 62.100 -0.009 0.000 1.088 202 T CB -0.273 68.590 68.868 -0.008 0.000 0.934 202 T HN 0.533 nan 8.240 nan 0.000 0.497 203 S N 4.228 119.925 115.700 -0.006 0.000 2.422 203 S HA 0.471 4.942 4.470 0.001 0.000 0.298 203 S C -2.360 172.232 174.600 -0.014 0.000 1.118 203 S CA -1.168 57.026 58.200 -0.010 0.000 1.083 203 S CB 1.025 64.220 63.200 -0.007 0.000 0.971 203 S HN 0.387 nan 8.310 nan 0.000 0.478 204 P HA 0.189 nan 4.420 nan 0.000 0.269 204 P C -0.718 176.557 177.300 -0.041 0.000 1.215 204 P CA -0.304 62.774 63.100 -0.036 0.000 0.780 204 P CB 0.519 32.189 31.700 -0.049 0.000 0.898 205 I N 1.616 122.154 120.570 -0.052 0.000 2.371 205 I HA 0.158 4.329 4.170 0.001 0.000 0.290 205 I C 0.238 176.309 176.117 -0.077 0.000 1.028 205 I CA -0.530 60.737 61.300 -0.054 0.000 1.345 205 I CB 0.979 38.944 38.000 -0.057 0.000 1.407 205 I HN 0.022 nan 8.210 nan 0.000 0.501 206 V N 6.904 126.779 119.914 -0.064 0.000 2.495 206 V HA 0.504 4.625 4.120 0.001 0.000 0.298 206 V C -0.109 175.947 176.094 -0.062 0.000 1.031 206 V CA -0.830 61.425 62.300 -0.075 0.000 0.871 206 V CB 1.692 33.480 31.823 -0.058 0.000 0.988 206 V HN 0.539 nan 8.190 nan 0.000 0.432 207 K N 2.758 123.113 120.400 -0.075 0.000 2.378 207 K HA 0.820 5.140 4.320 0.001 0.000 0.252 207 K C -0.950 175.646 176.600 -0.006 0.000 0.931 207 K CA -0.411 55.851 56.287 -0.040 0.000 0.794 207 K CB 2.355 34.821 32.500 -0.056 0.000 1.181 207 K HN 0.788 nan 8.250 nan 0.000 0.425 208 S N 1.385 117.112 115.700 0.046 0.000 2.638 208 S HA 0.786 5.257 4.470 0.001 0.000 0.274 208 S C -1.157 173.558 174.600 0.192 0.000 1.157 208 S CA -0.994 57.248 58.200 0.071 0.000 0.826 208 S CB 1.298 64.495 63.200 -0.005 0.000 1.139 208 S HN 0.542 nan 8.310 nan 0.000 0.474 209 F N -0.417 119.603 119.950 0.117 0.000 2.654 209 F HA 0.771 5.299 4.527 0.001 0.000 0.308 209 F C -1.258 174.646 175.800 0.174 0.000 1.108 209 F CA -0.905 57.166 58.000 0.118 0.000 0.957 209 F CB 1.050 40.118 39.000 0.113 0.000 1.309 209 F HN 0.607 nan 8.300 nan 0.000 0.446 210 N N 0.639 119.513 118.700 0.290 0.000 2.417 210 N HA 0.463 5.204 4.740 0.001 0.000 0.300 210 N C 0.625 176.374 175.510 0.398 0.000 1.102 210 N CA -0.884 52.273 53.050 0.179 0.000 0.886 210 N CB 1.759 40.305 38.487 0.098 0.000 1.203 210 N HN 0.789 nan 8.380 nan 0.000 0.496 211 R N 0.916 121.611 120.500 0.325 0.000 2.200 211 R HA 0.055 4.396 4.340 0.001 0.000 0.208 211 R C 1.431 177.843 176.300 0.187 0.000 1.033 211 R CA 1.242 57.544 56.100 0.337 0.000 1.000 211 R CB -1.048 29.337 30.300 0.142 0.000 0.906 211 R HN 0.542 nan 8.270 nan 0.000 0.462 212 N N 1.411 120.182 118.700 0.119 0.000 2.453 212 N HA -0.002 4.739 4.740 0.001 0.000 0.183 212 N C 0.632 176.194 175.510 0.087 0.000 1.041 212 N CA 1.466 54.563 53.050 0.078 0.000 0.900 212 N CB -0.126 38.387 38.487 0.044 0.000 0.961 212 N HN 0.678 nan 8.380 nan 0.000 0.443 213 E N -3.199 117.072 120.200 0.119 0.000 2.388 213 E HA 0.569 4.920 4.350 0.001 0.000 0.206 213 E C 0.837 177.504 176.600 0.112 0.000 1.197 213 E CA -0.050 56.411 56.400 0.102 0.000 0.464 213 E CB -2.155 nan 29.700 nan 0.000 0.890 213 E HN 2.160 nan 8.360 nan 0.000 0.426 214 C N 0.000 119.397 119.300 0.162 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.119 59.018 0.169 0.000 1.963 214 C CB 0.000 nan 27.740 nan 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568