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 2gsi_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQPAT IScGASTSGY SYMDWNQQKP GQPPRRLIYL DATA SEQUENCE VSNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcSH IRELPRSSGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.006 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 1.186 121.754 120.570 -0.004 0.000 2.331 2 I HA 0.276 4.446 4.170 0.001 0.000 0.292 2 I C -0.080 176.014 176.117 -0.037 0.000 0.998 2 I CA -0.803 60.450 61.300 -0.078 0.000 1.267 2 I CB 1.317 39.143 38.000 -0.289 0.000 1.386 2 I HN 0.025 nan 8.210 nan 0.000 0.476 3 V N 8.013 127.912 119.914 -0.025 0.000 2.432 3 V HA 0.280 4.400 4.120 0.001 0.000 0.275 3 V C 0.051 176.145 176.094 0.000 0.000 1.043 3 V CA -0.415 61.886 62.300 0.002 0.000 0.925 3 V CB 1.288 33.117 31.823 0.009 0.000 0.985 3 V HN 0.447 nan 8.190 nan 0.000 0.466 4 L N 4.606 125.841 121.223 0.019 0.000 2.298 4 L HA 0.485 4.826 4.340 0.001 0.000 0.284 4 L C 0.283 177.180 176.870 0.045 0.000 1.013 4 L CA 0.036 54.891 54.840 0.025 0.000 0.824 4 L CB 1.924 43.991 42.059 0.013 0.000 1.221 4 L HN 0.595 nan 8.230 nan 0.000 0.418 5 T N 2.745 117.333 114.554 0.056 0.000 2.767 5 T HA 0.356 4.706 4.350 0.001 0.000 0.288 5 T C -0.280 174.471 174.700 0.086 0.000 0.963 5 T CA -0.436 61.702 62.100 0.064 0.000 1.019 5 T CB 1.084 69.986 68.868 0.055 0.000 0.923 5 T HN 0.462 nan 8.240 nan 0.000 0.468 6 Q N 1.665 121.519 119.800 0.090 0.000 2.256 6 Q HA 0.609 4.949 4.340 0.001 0.000 0.257 6 Q C -0.820 175.240 176.000 0.099 0.000 0.936 6 Q CA -0.533 55.341 55.803 0.118 0.000 0.903 6 Q CB 1.529 30.341 28.738 0.124 0.000 1.263 6 Q HN 0.550 nan 8.270 nan 0.000 0.440 7 S N 3.307 119.073 115.700 0.111 0.000 2.619 7 S HA 0.531 5.001 4.470 0.001 0.000 0.280 7 S C -2.547 172.093 174.600 0.067 0.000 1.150 7 S CA -1.007 57.239 58.200 0.076 0.000 0.978 7 S CB 1.700 64.939 63.200 0.066 0.000 1.041 7 S HN 0.454 nan 8.310 nan 0.000 0.485 8 P HA 0.415 nan 4.420 nan 0.000 0.280 8 P C 0.389 177.713 177.300 0.041 0.000 1.272 8 P CA -0.539 62.582 63.100 0.037 0.000 0.819 8 P CB 0.799 32.513 31.700 0.023 0.000 1.122 9 A N 0.417 123.257 122.820 0.034 0.000 1.933 9 A HA -0.005 4.316 4.320 0.001 0.000 0.218 9 A C 1.375 178.975 177.584 0.027 0.000 1.175 9 A CA 1.638 53.693 52.037 0.030 0.000 0.628 9 A CB -0.710 18.305 19.000 0.025 0.000 0.814 9 A HN 0.573 nan 8.150 nan 0.000 0.444 10 S N -2.523 113.194 115.700 0.027 0.000 2.661 10 S HA 0.718 5.189 4.470 0.001 0.000 0.285 10 S C -1.918 172.702 174.600 0.033 0.000 1.138 10 S CA -0.417 57.802 58.200 0.033 0.000 0.855 10 S CB 1.471 64.687 63.200 0.026 0.000 1.136 10 S HN 0.489 nan 8.310 nan 0.000 0.484 11 L N 2.030 123.280 121.223 0.044 0.000 2.795 11 L HA 0.682 5.022 4.340 0.001 0.000 0.260 11 L C -1.163 175.742 176.870 0.057 0.000 0.935 11 L CA -0.013 54.849 54.840 0.036 0.000 0.985 11 L CB 1.293 43.361 42.059 0.014 0.000 1.433 11 L HN 0.748 nan 8.230 nan 0.000 0.447 12 A N 4.761 127.616 122.820 0.059 0.000 2.323 12 A HA 0.819 5.139 4.320 0.001 0.000 0.305 12 A C -0.736 176.886 177.584 0.063 0.000 1.275 12 A CA -0.250 51.840 52.037 0.088 0.000 0.804 12 A CB 0.951 20.026 19.000 0.124 0.000 1.152 12 A HN 0.951 nan 8.150 nan 0.000 0.487 13 V N -0.065 119.878 119.914 0.047 0.000 3.113 13 V HA 0.854 4.975 4.120 0.001 0.000 0.316 13 V C 0.057 176.155 176.094 0.007 0.000 1.125 13 V CA -0.817 61.493 62.300 0.017 0.000 1.026 13 V CB 1.712 33.532 31.823 -0.006 0.000 1.080 13 V HN 0.622 nan 8.190 nan 0.000 0.444 14 S N 2.229 117.923 115.700 -0.010 0.000 2.480 14 S HA 0.680 5.150 4.470 0.001 0.000 0.286 14 S C -0.403 174.180 174.600 -0.029 0.000 1.180 14 S CA -0.601 57.584 58.200 -0.026 0.000 1.075 14 S CB 0.927 64.113 63.200 -0.024 0.000 0.996 14 S HN 0.701 nan 8.310 nan 0.000 0.487 15 L N 2.865 124.067 121.223 -0.035 0.000 2.693 15 L HA 0.172 4.512 4.340 0.001 0.000 0.292 15 L C 1.595 178.451 176.870 -0.024 0.000 1.243 15 L CA 1.420 56.243 54.840 -0.029 0.000 0.903 15 L CB -1.292 40.747 42.059 -0.033 0.000 1.160 15 L HN 1.049 nan 8.230 nan 0.000 0.496 16 G N 0.547 109.338 108.800 -0.016 0.000 2.611 16 G HA2 -0.239 3.721 3.960 0.001 0.000 0.208 16 G HA3 -0.239 3.721 3.960 0.001 0.000 0.208 16 G C 0.390 175.286 174.900 -0.007 0.000 1.201 16 G CA 0.039 45.136 45.100 -0.004 0.000 0.739 16 G HN 0.650 nan 8.290 nan 0.000 0.528 17 Q N 2.210 121.989 119.800 -0.035 0.000 2.394 17 Q HA 0.286 4.626 4.340 0.001 0.000 0.303 17 Q C -1.962 174.002 176.000 -0.060 0.000 1.117 17 Q CA -0.067 55.696 55.803 -0.067 0.000 0.966 17 Q CB 0.893 29.598 28.738 -0.055 0.000 1.275 17 Q HN 0.397 nan 8.270 nan 0.000 0.429 18 P HA 0.480 nan 4.420 nan 0.000 0.284 18 P C -1.746 175.506 177.300 -0.080 0.000 1.287 18 P CA -0.421 62.639 63.100 -0.067 0.000 0.824 18 P CB 1.386 32.944 31.700 -0.236 0.000 1.180 19 A N -0.401 122.370 122.820 -0.081 0.000 2.599 19 A HA 0.803 5.123 4.320 0.001 0.000 0.290 19 A C -1.322 176.187 177.584 -0.125 0.000 1.101 19 A CA -0.389 51.586 52.037 -0.102 0.000 0.674 19 A CB 0.957 19.889 19.000 -0.114 0.000 1.277 19 A HN 0.429 nan 8.150 nan 0.000 0.419 20 T N 0.617 115.096 114.554 -0.124 0.000 2.993 20 T HA 0.578 4.928 4.350 0.001 0.000 0.312 20 T C -1.196 173.427 174.700 -0.128 0.000 1.115 20 T CA -0.076 61.946 62.100 -0.131 0.000 1.027 20 T CB 0.939 69.760 68.868 -0.079 0.000 1.116 20 T HN 0.514 nan 8.240 nan 0.000 0.464 21 I N 1.963 122.427 120.570 -0.176 0.000 2.406 21 I HA 0.456 4.627 4.170 0.001 0.000 0.290 21 I C 0.187 176.339 176.117 0.058 0.000 0.999 21 I CA -0.402 60.850 61.300 -0.080 0.000 1.124 21 I CB 2.045 39.977 38.000 -0.114 0.000 1.289 21 I HN 0.468 nan 8.210 nan 0.000 0.441 22 S N 4.194 119.986 115.700 0.153 0.000 2.541 22 S HA 0.470 4.940 4.470 0.001 0.000 0.283 22 S C -0.918 173.885 174.600 0.338 0.000 1.196 22 S CA -0.487 57.853 58.200 0.233 0.000 1.062 22 S CB 1.387 64.668 63.200 0.136 0.000 1.009 22 S HN 0.715 nan 8.310 nan 0.000 0.502 23 c N 3.523 122.364 118.600 0.401 0.000 2.381 23 c HA 0.795 5.366 4.570 0.001 0.000 0.328 23 c C 0.344 174.602 174.090 0.280 0.000 1.190 23 c CA -0.335 56.177 56.329 0.305 0.000 1.369 23 c CB -0.437 42.200 42.510 0.212 0.000 2.029 23 c HN 0.958 nan 8.230 nan 0.000 0.448 24 G N 3.919 112.827 108.800 0.179 0.000 2.415 24 G HA2 0.730 4.690 3.960 0.001 0.000 0.327 24 G HA3 0.730 4.690 3.960 0.001 0.000 0.327 24 G C -0.498 174.472 174.900 0.117 0.000 1.182 24 G CA -0.054 45.134 45.100 0.146 0.000 0.924 24 G HN 1.321 nan 8.290 nan 0.000 0.470 25 A N 1.236 124.131 122.820 0.126 0.000 2.295 25 A HA 0.621 4.941 4.320 0.001 0.000 0.318 25 A C 1.490 179.088 177.584 0.024 0.000 1.134 25 A CA 0.231 52.305 52.037 0.063 0.000 0.827 25 A CB 1.318 20.366 19.000 0.081 0.000 1.136 25 A HN 1.472 nan 8.150 nan 0.000 0.493 26 S N 0.885 116.578 115.700 -0.011 0.000 2.481 26 S HA -0.018 4.453 4.470 0.001 0.000 0.231 26 S C 0.966 175.554 174.600 -0.020 0.000 0.996 26 S CA 1.429 59.621 58.200 -0.014 0.000 0.942 26 S CB -0.669 62.520 63.200 -0.020 0.000 0.768 26 S HN 1.051 nan 8.310 nan 0.000 0.520 27 T N -0.341 114.280 114.554 0.111 0.000 2.850 27 T HA 0.545 4.895 4.350 0.001 0.000 0.269 27 T C -0.249 174.501 174.700 0.084 0.000 1.075 27 T CA -0.640 61.543 62.100 0.139 0.000 0.987 27 T CB 0.420 69.437 68.868 0.249 0.000 1.889 27 T HN 0.069 nan 8.240 nan 0.000 0.584 28 S N 0.803 116.555 115.700 0.085 0.000 2.464 28 S HA 0.685 5.155 4.470 0.001 0.000 0.313 28 S C 0.607 175.246 174.600 0.065 0.000 1.078 28 S CA -0.144 58.092 58.200 0.060 0.000 1.096 28 S CB 0.009 63.240 63.200 0.052 0.000 1.032 28 S HN 1.304 nan 8.310 nan 0.000 0.498 29 G N 1.280 110.103 108.800 0.039 0.000 2.181 29 G HA2 0.270 4.231 3.960 0.001 0.000 0.098 29 G HA3 0.270 4.231 3.960 0.001 0.000 0.098 29 G C -0.172 174.700 174.900 -0.047 0.000 1.237 29 G CA -0.271 44.841 45.100 0.021 0.000 1.238 29 G HN 0.807 nan 8.290 nan 0.000 0.468 30 Y N -0.297 119.911 120.300 -0.154 0.000 2.230 30 Y HA 0.742 5.292 4.550 0.001 0.000 0.354 30 Y C 1.286 176.921 175.900 -0.441 0.000 1.343 30 Y CA 0.788 58.683 58.100 -0.341 0.000 1.693 30 Y CB 0.420 38.564 38.460 -0.527 0.000 1.553 30 Y HN 1.739 nan 8.280 nan 0.000 0.599 31 S N -0.517 114.931 115.700 -0.419 0.000 2.669 31 S HA 0.462 4.932 4.470 0.001 0.000 0.315 31 S C -1.424 173.022 174.600 -0.256 0.000 1.106 31 S CA -0.378 57.685 58.200 -0.229 0.000 1.107 31 S CB -0.693 62.518 63.200 0.018 0.000 0.990 31 S HN 0.581 nan 8.310 nan 0.000 0.471 32 Y N 4.375 124.686 120.300 0.018 0.000 2.735 32 Y HA 0.364 4.914 4.550 0.000 0.000 0.354 32 Y C 0.306 176.153 175.900 -0.087 0.000 1.288 32 Y CA -0.528 57.565 58.100 -0.011 0.000 1.836 32 Y CB 0.125 38.584 38.460 -0.001 0.000 1.920 32 Y HN 0.579 nan 8.280 nan 0.000 0.438 33 M N 2.167 121.718 119.600 -0.081 0.000 2.149 33 M HA 0.377 4.857 4.480 0.001 0.000 0.342 33 M C -1.490 174.698 176.300 -0.186 0.000 1.068 33 M CA -0.710 54.418 55.300 -0.287 0.000 0.991 33 M CB 0.593 32.757 32.600 -0.726 0.000 1.596 33 M HN 0.242 nan 8.290 nan 0.000 0.439 34 D N 3.560 123.830 120.400 -0.217 0.000 2.252 34 D HA 0.548 5.188 4.640 0.001 0.000 0.245 34 D C -1.731 174.418 176.300 -0.251 0.000 1.009 34 D CA 0.319 54.263 54.000 -0.093 0.000 0.870 34 D CB 1.140 41.929 40.800 -0.018 0.000 1.251 34 D HN 0.585 nan 8.370 nan 0.000 0.460 35 W N 1.415 122.752 121.300 0.062 0.000 2.471 35 W HA 0.429 5.089 4.660 0.001 0.000 0.318 35 W C -0.401 176.170 176.519 0.087 0.000 1.034 35 W CA -0.637 56.764 57.345 0.093 0.000 1.224 35 W CB 1.015 30.540 29.460 0.108 0.000 1.335 35 W HN 0.129 nan 8.180 nan 0.000 0.452 36 N N 2.495 121.390 118.700 0.325 0.000 2.430 36 N HA 0.354 5.094 4.740 0.001 0.000 0.298 36 N C -1.155 174.489 175.510 0.222 0.000 1.130 36 N CA -0.803 52.378 53.050 0.219 0.000 0.894 36 N CB 1.657 40.229 38.487 0.143 0.000 1.209 36 N HN 0.419 nan 8.380 nan 0.000 0.503 37 Q N 0.840 120.652 119.800 0.020 0.000 2.323 37 Q HA 0.258 4.598 4.340 0.001 0.000 0.271 37 Q C -1.663 174.251 176.000 -0.143 0.000 1.048 37 Q CA -0.473 55.187 55.803 -0.239 0.000 0.792 37 Q CB 1.610 30.017 28.738 -0.551 0.000 1.280 37 Q HN 0.542 nan 8.270 nan 0.000 0.441 38 Q N 4.120 123.857 119.800 -0.104 0.000 2.456 38 Q HA 0.290 4.631 4.340 0.001 0.000 0.252 38 Q C -0.953 175.009 176.000 -0.063 0.000 1.042 38 Q CA -0.330 55.453 55.803 -0.033 0.000 0.766 38 Q CB 1.012 29.796 28.738 0.077 0.000 1.196 38 Q HN 0.484 nan 8.270 nan 0.000 0.504 39 K N 3.001 123.355 120.400 -0.076 0.000 2.455 39 K HA 0.082 4.402 4.320 0.001 0.000 0.269 39 K C -2.311 174.280 176.600 -0.016 0.000 0.972 39 K CA -0.961 55.298 56.287 -0.047 0.000 0.938 39 K CB 0.008 32.486 32.500 -0.036 0.000 0.931 39 K HN 0.404 nan 8.250 nan 0.000 0.507 40 P HA 0.069 nan 4.420 nan 0.000 0.276 40 P C -0.103 177.201 177.300 0.007 0.000 1.244 40 P CA -0.095 63.013 63.100 0.012 0.000 0.801 40 P CB 0.737 32.449 31.700 0.021 0.000 1.006 41 G N -0.148 108.660 108.800 0.014 0.000 2.249 41 G HA2 -0.197 3.764 3.960 0.001 0.000 0.273 41 G HA3 -0.197 3.764 3.960 0.001 0.000 0.273 41 G C -0.184 174.716 174.900 0.001 0.000 1.036 41 G CA -0.016 45.089 45.100 0.009 0.000 0.824 41 G HN 0.525 nan 8.290 nan 0.000 0.504 42 Q N -0.876 118.923 119.800 -0.001 0.000 2.456 42 Q HA 0.495 4.835 4.340 0.001 0.000 0.284 42 Q C -2.645 173.348 176.000 -0.011 0.000 1.061 42 Q CA -1.604 54.194 55.803 -0.009 0.000 0.799 42 Q CB 2.640 31.369 28.738 -0.014 0.000 1.445 42 Q HN 0.242 nan 8.270 nan 0.000 0.411 43 P HA 0.302 nan 4.420 nan 0.000 0.275 43 P C -2.497 174.788 177.300 -0.025 0.000 1.228 43 P CA -1.336 61.751 63.100 -0.023 0.000 0.786 43 P CB -0.285 31.399 31.700 -0.026 0.000 0.927 44 P HA 0.110 nan 4.420 nan 0.000 0.267 44 P C -0.027 177.254 177.300 -0.031 0.000 1.201 44 P CA 0.435 63.520 63.100 -0.026 0.000 0.775 44 P CB 0.454 32.130 31.700 -0.041 0.000 0.854 45 R N 1.958 122.439 120.500 -0.032 0.000 2.621 45 R HA 0.365 4.705 4.340 0.001 0.000 0.292 45 R C -0.450 175.839 176.300 -0.018 0.000 0.969 45 R CA -0.914 55.166 56.100 -0.034 0.000 0.887 45 R CB 1.358 31.628 30.300 -0.049 0.000 1.180 45 R HN 0.402 nan 8.270 nan 0.000 0.450 46 R N 4.744 125.243 120.500 -0.001 0.000 2.248 46 R HA 0.162 4.502 4.340 0.001 0.000 0.328 46 R C 0.766 177.095 176.300 0.049 0.000 1.067 46 R CA -0.021 56.103 56.100 0.041 0.000 0.924 46 R CB 0.611 30.938 30.300 0.045 0.000 1.013 46 R HN 0.660 nan 8.270 nan 0.000 0.454 47 L N 4.385 125.645 121.223 0.061 0.000 2.145 47 L HA 0.199 4.539 4.340 0.001 0.000 0.201 47 L C 0.646 177.578 176.870 0.105 0.000 1.075 47 L CA 0.816 55.654 54.840 -0.003 0.000 0.773 47 L CB 0.159 42.154 42.059 -0.106 0.000 0.936 47 L HN 0.568 nan 8.230 nan 0.000 0.451 48 I N -1.065 119.631 120.570 0.211 0.000 2.582 48 I HA 0.242 4.412 4.170 0.001 0.000 0.292 48 I C -1.282 175.004 176.117 0.282 0.000 1.066 48 I CA -0.839 60.597 61.300 0.226 0.000 1.053 48 I CB 2.401 40.556 38.000 0.259 0.000 1.241 48 I HN -0.045 nan 8.210 nan 0.000 0.421 49 Y N 4.060 124.428 120.300 0.113 0.000 2.536 49 Y HA 0.756 5.307 4.550 0.001 0.000 0.347 49 Y C -0.022 175.927 175.900 0.081 0.000 1.000 49 Y CA -1.566 56.584 58.100 0.084 0.000 1.051 49 Y CB 1.140 39.639 38.460 0.065 0.000 1.259 49 Y HN 0.437 nan 8.280 nan 0.000 0.468 50 L N 3.040 124.337 121.223 0.124 0.000 3.597 50 L HA -0.370 3.970 4.340 0.001 0.000 0.440 50 L C 0.544 177.398 176.870 -0.026 0.000 1.277 50 L CA 0.463 55.311 54.840 0.013 0.000 0.852 50 L CB -2.084 39.977 42.059 0.004 0.000 1.708 50 L HN 0.951 nan 8.230 nan 0.000 0.885 51 V N -3.060 116.868 119.914 0.023 0.000 0.473 51 V HA -0.437 3.683 4.120 0.001 0.000 0.092 51 V C 1.289 177.482 176.094 0.165 0.000 2.433 51 V CA 2.589 64.965 62.300 0.128 0.000 3.661 51 V CB -1.268 30.678 31.823 0.204 0.000 0.941 51 V HN 0.995 nan 8.190 nan 0.000 0.987 52 S N -1.816 113.907 115.700 0.038 0.000 2.911 52 S HA 0.311 4.782 4.470 0.001 0.000 0.261 52 S C -0.113 174.429 174.600 -0.096 0.000 1.021 52 S CA 0.040 58.246 58.200 0.011 0.000 1.222 52 S CB 0.263 63.478 63.200 0.026 0.000 1.171 52 S HN 0.589 nan 8.310 nan 0.000 0.669 53 N N 2.294 120.831 118.700 -0.271 0.000 2.422 53 N HA 0.356 5.097 4.740 0.001 0.000 0.266 53 N C -1.059 174.207 175.510 -0.408 0.000 1.007 53 N CA -0.290 52.481 53.050 -0.464 0.000 0.941 53 N CB 1.391 39.322 38.487 -0.927 0.000 1.115 53 N HN 0.426 nan 8.380 nan 0.000 0.492 54 L N 1.852 122.995 121.223 -0.135 0.000 2.319 54 L HA 0.164 4.504 4.340 0.001 0.000 0.280 54 L C 0.841 177.796 176.870 0.141 0.000 1.099 54 L CA -0.368 54.484 54.840 0.020 0.000 0.828 54 L CB 0.739 42.825 42.059 0.045 0.000 1.150 54 L HN 0.447 nan 8.230 nan 0.000 0.442 55 E N 2.143 122.466 120.200 0.206 0.000 2.409 55 E HA 0.043 4.394 4.350 0.001 0.000 0.257 55 E C -0.388 176.292 176.600 0.132 0.000 1.150 55 E CA 0.109 56.653 56.400 0.239 0.000 0.942 55 E CB 0.852 30.654 29.700 0.170 0.000 0.979 55 E HN 0.477 nan 8.360 nan 0.000 0.447 56 S N 0.999 116.758 115.700 0.099 0.000 2.481 56 S HA 0.430 4.900 4.470 0.001 0.000 0.276 56 S C 0.797 175.425 174.600 0.046 0.000 1.247 56 S CA 0.516 58.755 58.200 0.065 0.000 1.053 56 S CB 0.449 63.676 63.200 0.045 0.000 0.925 56 S HN 0.763 nan 8.310 nan 0.000 0.491 57 G N 1.946 110.774 108.800 0.046 0.000 2.258 57 G HA2 -0.267 3.693 3.960 0.001 0.000 0.233 57 G HA3 -0.267 3.693 3.960 0.001 0.000 0.233 57 G C 0.261 175.190 174.900 0.049 0.000 1.006 57 G CA -0.103 45.020 45.100 0.039 0.000 0.620 57 G HN 1.404 nan 8.290 nan 0.000 0.511 58 V N 0.064 120.010 119.914 0.053 0.000 2.614 58 V HA 0.644 4.765 4.120 0.001 0.000 0.291 58 V C -1.412 174.765 176.094 0.138 0.000 1.049 58 V CA -1.972 60.369 62.300 0.068 0.000 1.038 58 V CB 0.633 32.446 31.823 -0.016 0.000 0.980 58 V HN 0.158 nan 8.190 nan 0.000 0.481 59 P HA 0.118 nan 4.420 nan 0.000 0.265 59 P C 0.959 178.364 177.300 0.175 0.000 1.187 59 P CA 0.674 63.884 63.100 0.184 0.000 0.766 59 P CB 0.640 32.457 31.700 0.195 0.000 0.820 60 A N 4.048 126.912 122.820 0.072 0.000 2.171 60 A HA -0.299 4.021 4.320 0.001 0.000 0.223 60 A C 2.100 179.666 177.584 -0.030 0.000 1.166 60 A CA 1.570 53.620 52.037 0.021 0.000 0.668 60 A CB -0.823 18.169 19.000 -0.015 0.000 0.807 60 A HN 0.532 nan 8.150 nan 0.000 0.475 61 R N -1.845 118.615 120.500 -0.066 0.000 2.115 61 R HA -0.005 4.335 4.340 0.001 0.000 0.230 61 R C -0.320 175.759 176.300 -0.369 0.000 1.111 61 R CA 0.577 56.509 56.100 -0.280 0.000 0.976 61 R CB -0.147 29.905 30.300 -0.413 0.000 0.870 61 R HN 0.555 nan 8.270 nan 0.000 0.445 62 F N 0.247 120.165 119.950 -0.054 0.000 2.379 62 F HA 0.218 4.745 4.527 0.001 0.000 0.332 62 F C 0.436 176.192 175.800 -0.074 0.000 1.096 62 F CA -0.472 57.487 58.000 -0.068 0.000 1.105 62 F CB 1.579 40.561 39.000 -0.030 0.000 1.189 62 F HN -0.136 nan 8.300 nan 0.000 0.515 63 S N 0.206 115.945 115.700 0.064 0.000 2.548 63 S HA 0.741 5.212 4.470 0.001 0.000 0.278 63 S C -0.863 173.717 174.600 -0.032 0.000 1.150 63 S CA -0.984 57.224 58.200 0.013 0.000 0.907 63 S CB 1.187 64.377 63.200 -0.017 0.000 1.108 63 S HN 1.009 nan 8.310 nan 0.000 0.459 64 G N 0.829 109.629 108.800 0.002 0.000 2.448 64 G HA2 0.775 4.735 3.960 0.001 0.000 0.324 64 G HA3 0.775 4.735 3.960 0.001 0.000 0.324 64 G C -0.581 174.379 174.900 0.099 0.000 1.203 64 G CA -0.586 44.534 45.100 0.034 0.000 0.954 64 G HN 1.473 nan 8.290 nan 0.000 0.480 65 S N -0.560 115.231 115.700 0.151 0.000 2.671 65 S HA 0.976 5.447 4.470 0.001 0.000 0.277 65 S C -0.083 174.650 174.600 0.221 0.000 1.165 65 S CA -0.238 58.049 58.200 0.146 0.000 0.822 65 S CB 1.805 65.042 63.200 0.063 0.000 1.150 65 S HN 2.481 nan 8.310 nan 0.000 0.479 66 G N -0.095 108.770 108.800 0.107 0.000 2.347 66 G HA2 0.477 4.437 3.960 0.001 0.000 0.477 66 G HA3 0.477 4.437 3.960 0.001 0.000 0.477 66 G C -0.735 174.035 174.900 -0.216 0.000 1.349 66 G CA 0.002 45.031 45.100 -0.119 0.000 1.000 66 G HN 2.210 nan 8.290 nan 0.000 0.605 67 S N -1.528 113.808 115.700 -0.606 0.000 2.615 67 S HA 0.908 5.378 4.470 0.001 0.000 0.269 67 S C 1.307 175.633 174.600 -0.457 0.000 1.161 67 S CA 0.667 58.669 58.200 -0.331 0.000 0.817 67 S CB 1.239 64.364 63.200 -0.124 0.000 1.131 67 S HN 2.941 nan 8.310 nan 0.000 0.467 68 G N 1.735 110.484 108.800 -0.085 0.000 3.284 68 G HA2 -0.430 3.531 3.960 0.001 0.000 0.351 68 G HA3 -0.430 3.531 3.960 0.001 0.000 0.351 68 G C 1.001 175.921 174.900 0.033 0.000 1.232 68 G CA 2.426 47.519 45.100 -0.012 0.000 1.001 68 G HN 2.136 nan 8.290 nan 0.000 0.639 69 T N -2.137 112.360 114.554 -0.096 0.000 3.010 69 T HA 0.460 4.810 4.350 0.001 0.000 0.257 69 T C -0.077 174.593 174.700 -0.050 0.000 1.020 69 T CA 0.914 63.023 62.100 0.016 0.000 0.938 69 T CB 0.749 69.622 68.868 0.007 0.000 1.049 69 T HN 0.421 nan 8.240 nan 0.000 0.522 70 D N 0.898 121.022 120.400 -0.459 0.000 2.505 70 D HA 0.659 5.299 4.640 0.001 0.000 0.249 70 D C -1.267 174.551 176.300 -0.804 0.000 1.082 70 D CA -0.415 53.362 54.000 -0.371 0.000 0.839 70 D CB 1.460 42.136 40.800 -0.206 0.000 1.317 70 D HN 0.187 nan 8.370 nan 0.000 0.497 71 F N -0.076 119.960 119.950 0.143 0.000 2.608 71 F HA 0.470 4.997 4.527 0.001 0.000 0.309 71 F C 0.209 176.195 175.800 0.310 0.000 1.103 71 F CA -0.943 57.194 58.000 0.227 0.000 0.954 71 F CB 2.058 41.233 39.000 0.292 0.000 1.267 71 F HN 0.049 nan 8.300 nan 0.000 0.444 72 T N 0.109 114.894 114.554 0.384 0.000 2.887 72 T HA 0.735 5.086 4.350 0.001 0.000 0.288 72 T C -1.375 173.278 174.700 -0.079 0.000 1.021 72 T CA -0.773 61.440 62.100 0.189 0.000 1.000 72 T CB 2.036 70.937 68.868 0.054 0.000 1.034 72 T HN 0.630 nan 8.240 nan 0.000 0.467 73 L N 3.089 123.967 121.223 -0.576 0.000 2.265 73 L HA 0.485 4.826 4.340 0.001 0.000 0.289 73 L C -0.594 176.028 176.870 -0.414 0.000 1.033 73 L CA -0.479 53.879 54.840 -0.804 0.000 0.814 73 L CB 0.553 41.643 42.059 -1.616 0.000 1.203 73 L HN 0.693 nan 8.230 nan 0.000 0.423 74 N N 6.632 125.184 118.700 -0.247 0.000 2.456 74 N HA 0.556 5.296 4.740 0.001 0.000 0.296 74 N C -0.999 174.392 175.510 -0.197 0.000 1.102 74 N CA -0.532 52.411 53.050 -0.179 0.000 0.924 74 N CB 2.154 40.580 38.487 -0.102 0.000 1.186 74 N HN 0.480 nan 8.380 nan 0.000 0.492 75 I N 0.575 121.013 120.570 -0.221 0.000 2.608 75 I HA 0.404 4.575 4.170 0.001 0.000 0.295 75 I C -0.286 175.757 176.117 -0.124 0.000 1.049 75 I CA -0.797 60.314 61.300 -0.315 0.000 1.063 75 I CB 2.073 39.812 38.000 -0.435 0.000 1.248 75 I HN 0.559 nan 8.210 nan 0.000 0.424 76 H N 4.758 123.679 119.070 -0.248 0.000 3.060 76 H HA 0.449 5.005 4.556 0.001 0.000 0.330 76 H C -3.353 171.873 175.328 -0.170 0.000 1.305 76 H CA -1.514 54.419 56.048 -0.192 0.000 1.209 76 H CB 1.841 31.523 29.762 -0.133 0.000 1.913 76 H HN 0.306 nan 8.280 nan 0.000 0.534 77 P HA 0.184 nan 4.420 nan 0.000 0.276 77 P C -0.127 177.136 177.300 -0.062 0.000 1.252 77 P CA -0.599 62.539 63.100 0.062 0.000 0.802 77 P CB 1.551 33.291 31.700 0.067 0.000 1.035 78 V N 2.214 122.102 119.914 -0.043 0.000 2.583 78 V HA 0.116 4.237 4.120 0.001 0.000 0.287 78 V C 0.830 176.904 176.094 -0.035 0.000 1.051 78 V CA 0.140 62.405 62.300 -0.060 0.000 1.010 78 V CB 0.477 32.277 31.823 -0.038 0.000 0.988 78 V HN 0.551 nan 8.190 nan 0.000 0.478 79 E N 2.922 123.110 120.200 -0.019 0.000 2.299 79 E HA 0.322 4.672 4.350 0.001 0.000 0.260 79 E C 0.548 177.159 176.600 0.019 0.000 0.944 79 E CA -0.695 55.705 56.400 0.000 0.000 0.815 79 E CB 1.666 31.372 29.700 0.009 0.000 1.252 79 E HN 0.651 nan 8.360 nan 0.000 0.418 80 E N 0.800 121.004 120.200 0.007 0.000 2.110 80 E HA -0.188 4.162 4.350 0.001 0.000 0.193 80 E C 1.406 178.019 176.600 0.022 0.000 0.988 80 E CA 1.292 57.692 56.400 0.001 0.000 0.804 80 E CB 0.205 29.894 29.700 -0.018 0.000 0.745 80 E HN 0.473 nan 8.360 nan 0.000 0.458 81 E N -0.016 120.208 120.200 0.040 0.000 2.511 81 E HA -0.136 4.214 4.350 0.001 0.000 0.196 81 E C 0.282 176.940 176.600 0.095 0.000 1.066 81 E CA 0.601 57.032 56.400 0.052 0.000 0.871 81 E CB 0.221 29.953 29.700 0.053 0.000 0.863 81 E HN 0.220 nan 8.360 nan 0.000 0.520 82 D N 1.515 121.998 120.400 0.138 0.000 2.354 82 D HA 0.127 4.767 4.640 0.001 0.000 0.209 82 D C 0.591 177.025 176.300 0.223 0.000 1.015 82 D CA 0.435 54.584 54.000 0.250 0.000 0.867 82 D CB 0.149 41.145 40.800 0.326 0.000 0.933 82 D HN 0.294 nan 8.370 nan 0.000 0.520 83 A N 0.876 123.775 122.820 0.131 0.000 2.615 83 A HA 0.348 4.669 4.320 0.001 0.000 0.240 83 A C 0.629 178.250 177.584 0.062 0.000 1.003 83 A CA 0.993 53.091 52.037 0.101 0.000 0.778 83 A CB -0.162 18.859 19.000 0.036 0.000 0.907 83 A HN 0.416 nan 8.150 nan 0.000 0.507 84 A N 1.751 124.611 122.820 0.067 0.000 2.499 84 A HA 0.528 4.849 4.320 0.001 0.000 0.302 84 A C -0.261 177.298 177.584 -0.041 0.000 0.926 84 A CA -0.095 51.910 52.037 -0.054 0.000 0.584 84 A CB -0.453 18.395 19.000 -0.253 0.000 1.410 84 A HN 1.458 nan 8.150 nan 0.000 0.464 85 T N 1.454 115.945 114.554 -0.106 0.000 2.806 85 T HA 0.607 4.957 4.350 0.001 0.000 0.290 85 T C -0.963 173.566 174.700 -0.285 0.000 0.966 85 T CA 0.432 62.449 62.100 -0.138 0.000 1.060 85 T CB 0.118 68.884 68.868 -0.170 0.000 0.927 85 T HN 0.380 nan 8.240 nan 0.000 0.485 86 Y N 1.846 122.051 120.300 -0.158 0.000 2.342 86 Y HA 0.537 5.088 4.550 0.001 0.000 0.334 86 Y C -0.366 175.444 175.900 -0.150 0.000 1.067 86 Y CA -0.971 57.121 58.100 -0.012 0.000 1.128 86 Y CB 1.000 39.531 38.460 0.118 0.000 1.200 86 Y HN 0.578 nan 8.280 nan 0.000 0.464 87 Y N 1.056 121.555 120.300 0.332 0.000 2.442 87 Y HA 0.519 5.070 4.550 0.001 0.000 0.344 87 Y C -0.261 175.680 175.900 0.067 0.000 0.976 87 Y CA -1.486 56.722 58.100 0.180 0.000 1.040 87 Y CB 1.431 39.929 38.460 0.063 0.000 1.228 87 Y HN 0.718 nan 8.280 nan 0.000 0.451 88 c N 0.277 118.813 118.600 -0.106 0.000 2.365 88 c HA 0.859 5.429 4.570 0.001 0.000 0.351 88 c C 0.250 174.163 174.090 -0.295 0.000 1.240 88 c CA -0.856 55.066 56.329 -0.679 0.000 2.062 88 c CB 0.768 42.486 42.510 -1.319 0.000 2.387 88 c HN 0.816 nan 8.230 nan 0.000 0.537 89 S N 0.750 116.265 115.700 -0.307 0.000 2.733 89 S HA 0.514 4.984 4.470 0.001 0.000 0.294 89 S C -0.746 173.749 174.600 -0.175 0.000 1.149 89 S CA -0.413 57.683 58.200 -0.174 0.000 1.034 89 S CB 0.250 63.368 63.200 -0.137 0.000 1.015 89 S HN 1.173 nan 8.310 nan 0.000 0.486 90 H N 2.269 121.240 119.070 -0.165 0.000 2.487 90 H HA 0.735 5.291 4.556 0.001 0.000 0.333 90 H C 0.624 175.908 175.328 -0.073 0.000 1.114 90 H CA -0.100 55.867 56.048 -0.135 0.000 1.310 90 H CB 1.192 30.888 29.762 -0.110 0.000 1.462 90 H HN 0.558 nan 8.280 nan 0.000 0.516 91 I N 1.355 121.757 120.570 -0.279 0.000 4.310 91 I HA 0.411 4.581 4.170 0.001 0.000 0.328 91 I C 1.973 178.050 176.117 -0.068 0.000 1.406 91 I CA 0.425 61.544 61.300 -0.303 0.000 1.174 91 I CB -1.541 36.354 38.000 -0.176 0.000 1.279 91 I HN 0.876 nan 8.210 nan 0.000 0.471 92 R N 1.570 122.231 120.500 0.268 0.000 2.152 92 R HA 0.086 4.427 4.340 0.001 0.000 0.232 92 R C 0.695 177.142 176.300 0.245 0.000 1.117 92 R CA 1.699 58.004 56.100 0.343 0.000 0.981 92 R CB -0.631 29.870 30.300 0.335 0.000 0.870 92 R HN 0.892 nan 8.270 nan 0.000 0.451 93 E N -0.896 119.526 120.200 0.371 0.000 2.308 93 E HA 0.407 4.757 4.350 0.001 0.000 0.275 93 E C -1.480 175.223 176.600 0.172 0.000 0.890 93 E CA -1.033 55.518 56.400 0.252 0.000 0.754 93 E CB 1.383 31.205 29.700 0.202 0.000 1.207 93 E HN 0.130 nan 8.360 nan 0.000 0.426 94 L N 3.200 124.453 121.223 0.050 0.000 2.417 94 L HA 0.309 4.649 4.340 0.001 0.000 0.268 94 L C -1.920 174.976 176.870 0.043 0.000 1.158 94 L CA -1.202 53.642 54.840 0.007 0.000 0.819 94 L CB 0.448 42.492 42.059 -0.026 0.000 1.112 94 L HN 0.460 nan 8.230 nan 0.000 0.458 95 P HA 0.129 nan 4.420 nan 0.000 0.271 95 P C -1.287 176.001 177.300 -0.019 0.000 1.218 95 P CA -0.192 62.905 63.100 -0.004 0.000 0.780 95 P CB 0.424 32.125 31.700 0.002 0.000 0.901 96 R N 1.131 121.539 120.500 -0.153 0.000 2.441 96 R HA 0.513 4.853 4.340 0.001 0.000 0.284 96 R C 0.305 176.513 176.300 -0.153 0.000 1.070 96 R CA -0.333 55.557 56.100 -0.350 0.000 1.047 96 R CB 0.541 30.620 30.300 -0.368 0.000 1.016 96 R HN 0.647 nan 8.270 nan 0.000 0.477 97 S N 0.058 115.710 115.700 -0.080 0.000 2.556 97 S HA 0.568 5.038 4.470 0.001 0.000 0.271 97 S C -0.893 173.729 174.600 0.037 0.000 1.135 97 S CA -1.038 57.186 58.200 0.040 0.000 0.858 97 S CB 2.112 65.387 63.200 0.125 0.000 1.114 97 S HN 0.470 nan 8.310 nan 0.000 0.468 98 S N 0.410 116.118 115.700 0.014 0.000 2.566 98 S HA 0.841 5.312 4.470 0.001 0.000 0.298 98 S C 0.457 175.105 174.600 0.079 0.000 1.083 98 S CA -0.673 57.538 58.200 0.019 0.000 0.978 98 S CB 1.372 64.553 63.200 -0.033 0.000 1.073 98 S HN 1.199 nan 8.310 nan 0.000 0.491 99 G N 0.198 109.063 108.800 0.108 0.000 2.554 99 G HA2 0.399 4.360 3.960 0.001 0.000 0.238 99 G HA3 0.399 4.360 3.960 0.001 0.000 0.238 99 G C 1.004 176.037 174.900 0.221 0.000 1.259 99 G CA -0.296 44.883 45.100 0.132 0.000 0.843 99 G HN 0.927 nan 8.290 nan 0.000 0.582 100 G N -0.263 108.628 108.800 0.153 0.000 2.653 100 G HA2 0.456 4.417 3.960 0.001 0.000 0.212 100 G HA3 0.456 4.417 3.960 0.001 0.000 0.212 100 G C 1.050 176.039 174.900 0.148 0.000 1.138 100 G CA 0.923 46.119 45.100 0.160 0.000 0.782 100 G HN 1.978 nan 8.290 nan 0.000 0.535 101 G N -2.139 106.701 108.800 0.067 0.000 2.662 101 G HA2 0.153 4.113 3.960 0.001 0.000 0.686 101 G HA3 0.153 4.113 3.960 0.001 0.000 0.686 101 G C -0.596 174.216 174.900 -0.147 0.000 1.271 101 G CA -0.390 44.512 45.100 -0.330 0.000 0.816 101 G HN 0.653 nan 8.290 nan 0.000 0.608 102 T N 2.150 116.615 114.554 -0.147 0.000 2.847 102 T HA 0.498 4.848 4.350 0.001 0.000 0.291 102 T C -0.062 174.670 174.700 0.053 0.000 0.998 102 T CA -0.683 61.424 62.100 0.012 0.000 0.967 102 T CB 1.586 70.508 68.868 0.091 0.000 0.954 102 T HN 0.573 nan 8.240 nan 0.000 0.441 103 K N 3.484 123.910 120.400 0.044 0.000 2.285 103 K HA 0.320 4.640 4.320 0.001 0.000 0.286 103 K C -0.751 175.922 176.600 0.122 0.000 1.072 103 K CA -0.764 55.568 56.287 0.074 0.000 0.913 103 K CB 0.580 33.110 32.500 0.049 0.000 1.067 103 K HN 0.469 nan 8.250 nan 0.000 0.479 104 L N 4.309 125.649 121.223 0.194 0.000 2.260 104 L HA 0.271 4.611 4.340 0.001 0.000 0.289 104 L C 0.214 177.182 176.870 0.162 0.000 1.057 104 L CA 0.169 55.125 54.840 0.194 0.000 0.811 104 L CB 0.808 43.069 42.059 0.338 0.000 1.184 104 L HN 0.601 nan 8.230 nan 0.000 0.429 105 E N 4.075 124.362 120.200 0.145 0.000 2.232 105 E HA 0.450 4.801 4.350 0.001 0.000 0.265 105 E C -1.236 175.449 176.600 0.141 0.000 1.001 105 E CA -0.876 55.630 56.400 0.176 0.000 0.870 105 E CB 1.283 31.110 29.700 0.212 0.000 1.175 105 E HN 0.425 nan 8.360 nan 0.000 0.407 106 I N 3.013 123.666 120.570 0.137 0.000 2.418 106 I HA 0.246 4.417 4.170 0.001 0.000 0.287 106 I C -0.121 175.977 176.117 -0.030 0.000 1.008 106 I CA -0.600 60.724 61.300 0.040 0.000 1.104 106 I CB 1.263 39.256 38.000 -0.011 0.000 1.264 106 I HN 0.461 nan 8.210 nan 0.000 0.438 107 K N 6.030 126.404 120.400 -0.042 0.000 2.258 107 K HA 0.517 4.838 4.320 0.001 0.000 0.284 107 K C -0.382 176.063 176.600 -0.259 0.000 1.051 107 K CA -0.293 55.922 56.287 -0.120 0.000 0.923 107 K CB 1.322 33.835 32.500 0.022 0.000 1.046 107 K HN 0.596 nan 8.250 nan 0.000 0.474 108 R N 2.085 122.275 120.500 -0.517 0.000 2.846 108 R HA 0.509 4.849 4.340 0.001 0.000 0.263 108 R C -1.557 174.616 176.300 -0.212 0.000 1.080 108 R CA -0.526 55.385 56.100 -0.315 0.000 0.961 108 R CB 1.356 31.475 30.300 -0.301 0.000 1.231 108 R HN 0.649 nan 8.270 nan 0.000 0.465 109 A N 1.940 124.715 122.820 -0.074 0.000 2.515 109 A HA 0.153 4.473 4.320 0.001 0.000 0.263 109 A C -0.775 176.878 177.584 0.116 0.000 1.096 109 A CA 0.097 52.151 52.037 0.028 0.000 0.769 109 A CB -0.493 18.524 19.000 0.029 0.000 1.040 109 A HN 0.676 nan 8.150 nan 0.000 0.505 110 D N 0.962 121.498 120.400 0.226 0.000 3.146 110 D HA 0.188 4.829 4.640 0.001 0.000 0.205 110 D C 0.373 176.839 176.300 0.277 0.000 1.060 110 D CA 2.156 56.353 54.000 0.327 0.000 0.765 110 D CB 0.240 41.173 40.800 0.222 0.000 1.160 110 D HN 0.817 nan 8.370 nan 0.000 0.523 111 A N 1.283 124.323 122.820 0.366 0.000 2.435 111 A HA 0.757 5.077 4.320 0.001 0.000 0.304 111 A C -0.549 177.231 177.584 0.328 0.000 1.064 111 A CA -0.455 51.749 52.037 0.279 0.000 0.727 111 A CB 1.796 20.933 19.000 0.228 0.000 1.284 111 A HN 0.569 nan 8.150 nan 0.000 0.415 112 A N 2.945 125.902 122.820 0.227 0.000 2.310 112 A HA 0.772 5.093 4.320 0.001 0.000 0.299 112 A C -2.366 175.277 177.584 0.098 0.000 1.147 112 A CA -1.645 50.496 52.037 0.173 0.000 0.818 112 A CB -0.172 18.907 19.000 0.133 0.000 1.096 112 A HN 0.619 nan 8.150 nan 0.000 0.495 113 P HA 0.087 nan 4.420 nan 0.000 0.266 113 P C -0.288 177.037 177.300 0.042 0.000 1.195 113 P CA 0.268 63.387 63.100 0.031 0.000 0.768 113 P CB 0.281 31.856 31.700 -0.208 0.000 0.838 114 T N 2.328 116.934 114.554 0.086 0.000 2.761 114 T HA 0.286 4.637 4.350 0.001 0.000 0.296 114 T C 0.154 174.899 174.700 0.074 0.000 0.934 114 T CA -0.129 62.013 62.100 0.071 0.000 1.091 114 T CB 0.075 68.993 68.868 0.084 0.000 0.896 114 T HN 0.115 nan 8.240 nan 0.000 0.515 115 V N 4.144 124.081 119.914 0.038 0.000 2.444 115 V HA 0.655 4.775 4.120 0.001 0.000 0.294 115 V C -0.168 175.935 176.094 0.015 0.000 1.022 115 V CA -0.912 61.400 62.300 0.021 0.000 0.850 115 V CB 1.744 33.535 31.823 -0.053 0.000 0.992 115 V HN 1.022 nan 8.190 nan 0.000 0.426 116 S N 4.971 120.702 115.700 0.052 0.000 2.541 116 S HA 0.808 5.278 4.470 0.001 0.000 0.280 116 S C -0.855 173.640 174.600 -0.176 0.000 1.112 116 S CA -0.655 57.508 58.200 -0.061 0.000 0.925 116 S CB 2.307 65.523 63.200 0.027 0.000 1.067 116 S HN 0.681 nan 8.310 nan 0.000 0.479 117 I N 1.911 122.255 120.570 -0.378 0.000 2.562 117 I HA 0.696 4.867 4.170 0.001 0.000 0.301 117 I C -1.848 173.918 176.117 -0.585 0.000 1.003 117 I CA -1.414 59.744 61.300 -0.236 0.000 1.127 117 I CB 1.191 39.215 38.000 0.041 0.000 1.304 117 I HN 0.733 nan 8.210 nan 0.000 0.446 118 F N 6.607 126.565 119.950 0.013 0.000 2.539 118 F HA 0.487 5.015 4.527 0.001 0.000 0.328 118 F C -2.289 173.403 175.800 -0.181 0.000 1.148 118 F CA -2.136 55.797 58.000 -0.112 0.000 0.940 118 F CB 1.273 40.179 39.000 -0.156 0.000 1.194 118 F HN 0.253 nan 8.300 nan 0.000 0.438 119 P HA 0.162 nan 4.420 nan 0.000 0.270 119 P C -2.568 174.570 177.300 -0.270 0.000 1.223 119 P CA -1.101 61.629 63.100 -0.616 0.000 0.785 119 P CB -0.014 31.125 31.700 -0.935 0.000 0.923 120 P HA 0.087 nan 4.420 nan 0.000 0.275 120 P C -0.268 176.890 177.300 -0.238 0.000 1.227 120 P CA -0.148 62.761 63.100 -0.320 0.000 0.781 120 P CB 0.186 31.554 31.700 -0.552 0.000 0.906 121 S N 1.017 116.621 115.700 -0.160 0.000 2.579 121 S HA 0.042 4.513 4.470 0.001 0.000 0.275 121 S C 1.279 175.819 174.600 -0.100 0.000 1.345 121 S CA -0.116 58.020 58.200 -0.107 0.000 1.031 121 S CB -0.046 63.107 63.200 -0.078 0.000 0.892 121 S HN 0.416 nan 8.310 nan 0.000 0.529 122 S N 2.029 117.690 115.700 -0.065 0.000 2.381 122 S HA -0.266 4.204 4.470 0.001 0.000 0.230 122 S C 1.586 176.158 174.600 -0.046 0.000 1.052 122 S CA 1.867 60.041 58.200 -0.044 0.000 1.068 122 S CB -0.832 62.353 63.200 -0.025 0.000 0.918 122 S HN 0.849 nan 8.310 nan 0.000 0.448 123 E N 1.263 121.435 120.200 -0.047 0.000 2.055 123 E HA -0.254 4.096 4.350 0.001 0.000 0.209 123 E C 2.285 178.853 176.600 -0.053 0.000 1.036 123 E CA 1.775 58.149 56.400 -0.044 0.000 0.849 123 E CB -0.390 29.285 29.700 -0.042 0.000 0.767 123 E HN 0.668 nan 8.360 nan 0.000 0.461 124 Q N 0.072 119.827 119.800 -0.075 0.000 2.170 124 Q HA -0.145 4.195 4.340 0.001 0.000 0.203 124 Q C 1.981 177.932 176.000 -0.083 0.000 0.976 124 Q CA 0.968 56.722 55.803 -0.083 0.000 0.858 124 Q CB -0.112 28.559 28.738 -0.112 0.000 0.907 124 Q HN 0.300 nan 8.270 nan 0.000 0.433 125 L N 0.629 121.796 121.223 -0.092 0.000 2.549 125 L HA -0.116 4.225 4.340 0.001 0.000 0.230 125 L C 2.364 179.214 176.870 -0.032 0.000 1.162 125 L CA 1.322 56.121 54.840 -0.068 0.000 0.834 125 L CB -0.366 41.656 42.059 -0.062 0.000 0.947 125 L HN 0.412 nan 8.230 nan 0.000 0.452 126 T N -5.067 109.468 114.554 -0.031 0.000 3.054 126 T HA -0.042 4.308 4.350 0.001 0.000 0.259 126 T C 1.678 176.367 174.700 -0.018 0.000 1.092 126 T CA 0.649 62.738 62.100 -0.019 0.000 1.121 126 T CB -0.107 68.750 68.868 -0.017 0.000 0.912 126 T HN 0.327 nan 8.240 nan 0.000 0.489 127 S N 0.301 115.985 115.700 -0.026 0.000 2.660 127 S HA 0.492 4.962 4.470 0.001 0.000 0.227 127 S C 1.814 176.402 174.600 -0.021 0.000 0.948 127 S CA 0.128 58.314 58.200 -0.023 0.000 0.948 127 S CB -0.639 62.544 63.200 -0.028 0.000 0.779 127 S HN 1.148 nan 8.310 nan 0.000 0.487 128 G N -0.141 108.648 108.800 -0.018 0.000 2.184 128 G HA2 -0.111 3.850 3.960 0.001 0.000 0.264 128 G HA3 -0.111 3.850 3.960 0.001 0.000 0.264 128 G C 0.345 175.237 174.900 -0.012 0.000 0.975 128 G CA -0.126 44.969 45.100 -0.009 0.000 0.642 128 G HN 1.199 nan 8.290 nan 0.000 0.536 129 G N -1.170 107.611 108.800 -0.032 0.000 2.600 129 G HA2 0.954 4.914 3.960 0.001 0.000 0.303 129 G HA3 0.954 4.914 3.960 0.001 0.000 0.303 129 G C -0.597 174.250 174.900 -0.087 0.000 1.253 129 G CA 0.021 45.095 45.100 -0.043 0.000 0.974 129 G HN 1.649 nan 8.290 nan 0.000 0.483 130 A N -0.133 122.621 122.820 -0.110 0.000 2.488 130 A HA 0.793 5.113 4.320 0.001 0.000 0.298 130 A C -0.599 176.859 177.584 -0.211 0.000 1.044 130 A CA -0.515 51.391 52.037 -0.219 0.000 0.693 130 A CB 1.729 20.527 19.000 -0.336 0.000 1.272 130 A HN 0.935 nan 8.150 nan 0.000 0.402 131 S N 0.758 116.312 115.700 -0.243 0.000 2.605 131 S HA 0.572 5.042 4.470 0.001 0.000 0.308 131 S C -0.586 173.895 174.600 -0.197 0.000 1.113 131 S CA -0.480 57.601 58.200 -0.199 0.000 1.049 131 S CB 1.503 64.618 63.200 -0.143 0.000 1.001 131 S HN 0.743 nan 8.310 nan 0.000 0.480 132 V N 3.573 123.370 119.914 -0.196 0.000 2.427 132 V HA 0.555 4.675 4.120 0.001 0.000 0.286 132 V C -0.260 175.859 176.094 0.043 0.000 1.034 132 V CA -0.638 61.631 62.300 -0.051 0.000 0.893 132 V CB 1.444 33.238 31.823 -0.047 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.452 133 V N 3.807 123.822 119.914 0.168 0.000 2.487 133 V HA 0.402 4.523 4.120 0.001 0.000 0.298 133 V C -0.371 175.800 176.094 0.128 0.000 1.028 133 V CA -0.431 61.915 62.300 0.076 0.000 0.860 133 V CB 1.847 33.538 31.823 -0.220 0.000 0.991 133 V HN 1.004 nan 8.190 nan 0.000 0.427 134 c N 6.415 125.078 118.600 0.104 0.000 2.340 134 c HA 0.734 5.305 4.570 0.001 0.000 0.323 134 c C -0.684 173.373 174.090 -0.054 0.000 1.260 134 c CA -0.675 55.647 56.329 -0.010 0.000 1.464 134 c CB -0.170 42.255 42.510 -0.141 0.000 2.156 134 c HN 0.669 nan 8.230 nan 0.000 0.476 135 F N 5.628 125.689 119.950 0.185 0.000 2.443 135 F HA 0.681 5.209 4.527 0.001 0.000 0.335 135 F C -0.099 175.735 175.800 0.057 0.000 1.104 135 F CA -1.160 56.911 58.000 0.118 0.000 1.013 135 F CB 1.180 40.281 39.000 0.168 0.000 1.136 135 F HN 0.205 nan 8.300 nan 0.000 0.470 136 L N 3.777 125.143 121.223 0.237 0.000 2.366 136 L HA 0.375 4.715 4.340 0.001 0.000 0.266 136 L C -0.636 176.391 176.870 0.262 0.000 1.010 136 L CA -0.374 54.544 54.840 0.131 0.000 0.879 136 L CB 0.849 42.871 42.059 -0.062 0.000 1.228 136 L HN 0.509 nan 8.230 nan 0.000 0.439 137 N N 2.120 120.954 118.700 0.222 0.000 2.443 137 N HA 0.425 5.165 4.740 0.001 0.000 0.295 137 N C -0.509 175.131 175.510 0.217 0.000 1.076 137 N CA -0.882 52.285 53.050 0.195 0.000 0.919 137 N CB 0.675 39.225 38.487 0.104 0.000 1.176 137 N HN 0.505 nan 8.380 nan 0.000 0.487 138 N N 0.374 119.155 118.700 0.134 0.000 2.708 138 N HA -0.207 4.533 4.740 0.001 0.000 0.255 138 N C -1.442 174.160 175.510 0.154 0.000 1.046 138 N CA 0.475 53.568 53.050 0.072 0.000 0.715 138 N CB -1.406 37.117 38.487 0.060 0.000 0.895 138 N HN 0.415 nan 8.380 nan 0.000 0.545 139 F N -1.843 118.169 119.950 0.103 0.000 2.541 139 F HA 0.853 5.380 4.527 0.001 0.000 0.331 139 F C -0.260 175.720 175.800 0.299 0.000 1.057 139 F CA -1.452 56.602 58.000 0.090 0.000 0.975 139 F CB 1.209 40.097 39.000 -0.187 0.000 1.246 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 1.610 122.149 120.300 0.398 0.000 2.482 140 Y HA 0.580 5.131 4.550 0.001 0.000 0.334 140 Y C -3.045 173.209 175.900 0.589 0.000 1.091 140 Y CA -2.379 55.972 58.100 0.418 0.000 1.027 140 Y CB 2.551 41.165 38.460 0.256 0.000 1.306 140 Y HN 0.464 nan 8.280 nan 0.000 0.446 141 P HA 0.298 nan 4.420 nan 0.000 0.297 141 P C -0.497 176.733 177.300 -0.117 0.000 1.307 141 P CA -0.366 62.127 63.100 -1.011 0.000 0.773 141 P CB 1.029 32.210 31.700 -0.865 0.000 1.265 142 K N -1.049 119.074 120.400 -0.462 0.000 2.211 142 K HA -0.017 4.304 4.320 0.001 0.000 0.203 142 K C -0.145 176.573 176.600 0.198 0.000 1.050 142 K CA 0.835 56.948 56.287 -0.290 0.000 0.945 142 K CB -0.833 31.038 32.500 -1.047 0.000 0.732 142 K HN 0.260 nan 8.250 nan 0.000 0.451 143 D N 1.975 122.402 120.400 0.046 0.000 2.479 143 D HA 0.039 4.680 4.640 0.001 0.000 0.257 143 D C -0.207 176.247 176.300 0.256 0.000 1.230 143 D CA 0.936 54.990 54.000 0.090 0.000 0.912 143 D CB 0.424 41.211 40.800 -0.022 0.000 1.130 143 D HN 0.313 nan 8.370 nan 0.000 0.515 144 I N 1.753 122.469 120.570 0.243 0.000 2.741 144 I HA 0.091 4.261 4.170 0.001 0.000 0.288 144 I C -1.755 174.458 176.117 0.160 0.000 1.482 144 I CA -0.596 60.806 61.300 0.170 0.000 1.050 144 I CB 1.771 39.736 38.000 -0.059 0.000 1.388 144 I HN 0.148 nan 8.210 nan 0.000 0.428 145 N N 6.890 125.631 118.700 0.068 0.000 2.392 145 N HA 0.485 5.225 4.740 0.001 0.000 0.283 145 N C -1.997 173.503 175.510 -0.017 0.000 1.003 145 N CA -0.289 52.798 53.050 0.062 0.000 0.892 145 N CB 2.648 41.162 38.487 0.044 0.000 1.193 145 N HN 0.433 nan 8.380 nan 0.000 0.487 146 V N 3.396 123.295 119.914 -0.024 0.000 2.513 146 V HA 0.484 4.605 4.120 0.001 0.000 0.299 146 V C -0.654 175.393 176.094 -0.079 0.000 1.035 146 V CA -0.641 61.586 62.300 -0.122 0.000 0.889 146 V CB 1.484 33.180 31.823 -0.213 0.000 0.988 146 V HN 0.714 nan 8.190 nan 0.000 0.440 147 K N 5.612 125.923 120.400 -0.149 0.000 2.324 147 K HA 0.463 4.784 4.320 0.001 0.000 0.253 147 K C -1.868 174.653 176.600 -0.131 0.000 0.932 147 K CA -0.646 55.609 56.287 -0.053 0.000 0.799 147 K CB 1.492 33.968 32.500 -0.039 0.000 1.154 147 K HN 0.695 nan 8.250 nan 0.000 0.425 148 W N 3.119 124.410 121.300 -0.015 0.000 2.551 148 W HA 0.445 5.106 4.660 0.001 0.000 0.330 148 W C -0.376 176.123 176.519 -0.035 0.000 1.063 148 W CA -0.546 56.790 57.345 -0.015 0.000 1.222 148 W CB 1.636 31.101 29.460 0.007 0.000 1.349 148 W HN 0.291 nan 8.180 nan 0.000 0.536 149 K N 3.734 124.248 120.400 0.189 0.000 2.427 149 K HA 0.621 4.942 4.320 0.001 0.000 0.252 149 K C -1.168 175.413 176.600 -0.032 0.000 0.931 149 K CA -0.860 55.454 56.287 0.045 0.000 0.793 149 K CB 2.378 34.865 32.500 -0.021 0.000 1.211 149 K HN 0.359 nan 8.250 nan 0.000 0.426 150 I N 2.207 122.691 120.570 -0.143 0.000 2.436 150 I HA 0.113 4.283 4.170 0.001 0.000 0.289 150 I C -0.305 175.609 176.117 -0.337 0.000 1.010 150 I CA -0.561 60.521 61.300 -0.363 0.000 1.098 150 I CB 1.811 39.531 38.000 -0.466 0.000 1.266 150 I HN 0.674 nan 8.210 nan 0.000 0.434 151 D N 5.394 125.585 120.400 -0.348 0.000 2.739 151 D HA -0.237 4.404 4.640 0.001 0.000 0.230 151 D C 1.205 177.422 176.300 -0.139 0.000 1.167 151 D CA 1.654 55.534 54.000 -0.201 0.000 0.640 151 D CB -0.626 40.100 40.800 -0.123 0.000 1.045 151 D HN 1.169 nan 8.370 nan 0.000 0.421 152 G N -1.541 107.177 108.800 -0.136 0.000 2.268 152 G HA2 -0.325 3.636 3.960 0.001 0.000 0.240 152 G HA3 -0.325 3.636 3.960 0.001 0.000 0.240 152 G C 0.516 175.372 174.900 -0.073 0.000 1.010 152 G CA 0.450 45.496 45.100 -0.090 0.000 0.618 152 G HN 0.521 nan 8.290 nan 0.000 0.516 153 S N 0.898 116.547 115.700 -0.085 0.000 2.565 153 S HA 0.475 4.946 4.470 0.001 0.000 0.274 153 S C 0.280 174.849 174.600 -0.052 0.000 1.309 153 S CA -0.274 57.887 58.200 -0.064 0.000 1.043 153 S CB 1.798 64.957 63.200 -0.069 0.000 0.939 153 S HN 0.536 nan 8.310 nan 0.000 0.504 154 E N 0.883 121.071 120.200 -0.021 0.000 2.390 154 E HA 0.265 4.616 4.350 0.001 0.000 0.261 154 E C -0.113 176.493 176.600 0.011 0.000 1.076 154 E CA -0.293 56.114 56.400 0.011 0.000 0.905 154 E CB 0.534 30.245 29.700 0.018 0.000 0.984 154 E HN 0.364 nan 8.360 nan 0.000 0.427 155 R N 1.651 122.182 120.500 0.051 0.000 2.621 155 R HA 0.181 4.522 4.340 0.001 0.000 0.284 155 R C -0.272 176.066 176.300 0.062 0.000 0.998 155 R CA -0.085 56.035 56.100 0.033 0.000 0.895 155 R CB 1.163 31.469 30.300 0.010 0.000 1.195 155 R HN 0.629 nan 8.270 nan 0.000 0.450 156 Q N 1.406 121.226 119.800 0.033 0.000 2.459 156 Q HA 0.228 4.569 4.340 0.001 0.000 0.260 156 Q C -0.368 175.642 176.000 0.017 0.000 0.828 156 Q CA -0.166 55.664 55.803 0.045 0.000 0.987 156 Q CB 0.629 29.395 28.738 0.045 0.000 1.216 156 Q HN 0.605 nan 8.270 nan 0.000 0.558 157 N N 0.762 119.464 118.700 0.002 0.000 2.492 157 N HA 0.227 4.967 4.740 0.001 0.000 0.260 157 N C 0.538 176.024 175.510 -0.041 0.000 1.215 157 N CA 0.767 53.812 53.050 -0.009 0.000 0.923 157 N CB 0.572 39.057 38.487 -0.004 0.000 1.092 157 N HN 0.393 nan 8.380 nan 0.000 0.448 158 G N 0.157 108.931 108.800 -0.043 0.000 2.141 158 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 158 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 158 G C -0.258 174.566 174.900 -0.128 0.000 0.982 158 G CA -0.256 44.798 45.100 -0.077 0.000 0.662 158 G HN 0.438 nan 8.290 nan 0.000 0.527 159 V N 1.269 121.128 119.914 -0.092 0.000 2.370 159 V HA 0.729 4.849 4.120 0.001 0.000 0.283 159 V C 0.457 176.558 176.094 0.012 0.000 1.023 159 V CA -0.579 61.665 62.300 -0.093 0.000 0.857 159 V CB 1.626 33.428 31.823 -0.034 0.000 0.985 159 V HN 0.308 nan 8.190 nan 0.000 0.443 160 L N 5.128 126.364 121.223 0.022 0.000 2.362 160 L HA 0.673 5.013 4.340 0.001 0.000 0.271 160 L C -0.463 176.465 176.870 0.097 0.000 1.002 160 L CA -0.537 54.344 54.840 0.070 0.000 0.818 160 L CB 2.213 44.301 42.059 0.048 0.000 1.298 160 L HN 0.542 nan 8.230 nan 0.000 0.420 161 N N 0.848 119.618 118.700 0.116 0.000 2.240 161 N HA 0.530 5.271 4.740 0.001 0.000 0.302 161 N C -1.391 174.166 175.510 0.078 0.000 1.106 161 N CA -0.488 52.577 53.050 0.024 0.000 0.778 161 N CB 2.383 40.832 38.487 -0.064 0.000 1.431 161 N HN 0.409 nan 8.380 nan 0.000 0.479 162 S N 0.732 116.414 115.700 -0.030 0.000 2.571 162 S HA 0.547 5.017 4.470 0.001 0.000 0.284 162 S C -1.589 173.079 174.600 0.112 0.000 1.128 162 S CA -0.700 57.594 58.200 0.157 0.000 0.970 162 S CB 0.736 64.021 63.200 0.142 0.000 1.039 162 S HN 0.377 nan 8.310 nan 0.000 0.485 163 W N 3.527 124.907 121.300 0.133 0.000 2.520 163 W HA 0.305 4.966 4.660 0.001 0.000 0.323 163 W C 0.732 177.328 176.519 0.129 0.000 1.062 163 W CA -0.775 56.662 57.345 0.153 0.000 1.215 163 W CB 1.771 31.320 29.460 0.148 0.000 1.340 163 W HN 0.753 nan 8.180 nan 0.000 0.516 164 T N -0.802 113.943 114.554 0.319 0.000 2.813 164 T HA 0.071 4.421 4.350 0.001 0.000 0.297 164 T C 0.294 175.150 174.700 0.259 0.000 1.036 164 T CA -0.507 61.717 62.100 0.206 0.000 1.044 164 T CB 1.268 70.194 68.868 0.097 0.000 0.993 164 T HN 0.265 nan 8.240 nan 0.000 0.535 165 D N 0.546 121.038 120.400 0.154 0.000 2.363 165 D HA 0.049 4.689 4.640 0.001 0.000 0.240 165 D C 0.457 176.743 176.300 -0.024 0.000 1.236 165 D CA -0.145 53.931 54.000 0.128 0.000 0.927 165 D CB 0.517 41.358 40.800 0.068 0.000 1.150 165 D HN 0.675 nan 8.370 nan 0.000 0.458 166 Q N 0.818 120.509 119.800 -0.181 0.000 2.330 166 Q HA -0.051 4.289 4.340 0.001 0.000 0.279 166 Q C -0.345 175.481 176.000 -0.290 0.000 1.024 166 Q CA 0.128 55.575 55.803 -0.593 0.000 0.900 166 Q CB 0.677 29.093 28.738 -0.537 0.000 1.221 166 Q HN 0.301 nan 8.270 nan 0.000 0.396 167 D N 1.765 121.988 120.400 -0.295 0.000 2.351 167 D HA 0.021 4.661 4.640 0.001 0.000 0.251 167 D C 0.072 176.302 176.300 -0.117 0.000 1.137 167 D CA -0.011 53.895 54.000 -0.157 0.000 0.879 167 D CB 1.143 41.860 40.800 -0.137 0.000 1.181 167 D HN 0.660 nan 8.370 nan 0.000 0.448 168 S N 3.363 119.019 115.700 -0.073 0.000 2.447 168 S HA -0.103 4.367 4.470 0.001 0.000 0.233 168 S C 1.568 176.142 174.600 -0.043 0.000 1.006 168 S CA 0.539 58.710 58.200 -0.047 0.000 0.957 168 S CB 0.326 63.510 63.200 -0.027 0.000 0.773 168 S HN 0.514 nan 8.310 nan 0.000 0.507 169 K N 0.955 121.326 120.400 -0.048 0.000 2.353 169 K HA 0.007 4.327 4.320 0.001 0.000 0.195 169 K C -0.033 176.542 176.600 -0.042 0.000 1.031 169 K CA 1.004 57.269 56.287 -0.037 0.000 1.079 169 K CB 0.377 32.859 32.500 -0.030 0.000 0.857 169 K HN 0.448 nan 8.250 nan 0.000 0.535 170 D N -2.891 117.474 120.400 -0.058 0.000 2.475 170 D HA 0.020 4.660 4.640 0.001 0.000 0.306 170 D C -0.136 176.113 176.300 -0.084 0.000 1.304 170 D CA 0.072 54.038 54.000 -0.057 0.000 0.862 170 D CB 0.085 40.862 40.800 -0.039 0.000 1.306 170 D HN -0.077 nan 8.370 nan 0.000 0.494 171 S N -0.458 115.173 115.700 -0.114 0.000 3.476 171 S HA -0.176 4.294 4.470 0.001 0.000 0.309 171 S C 0.590 175.092 174.600 -0.163 0.000 1.222 171 S CA 1.132 59.236 58.200 -0.159 0.000 0.922 171 S CB -2.732 60.365 63.200 -0.172 0.000 1.023 171 S HN 0.871 nan 8.310 nan 0.000 0.591 172 T N -1.018 113.446 114.554 -0.150 0.000 2.881 172 T HA 0.710 5.061 4.350 0.001 0.000 0.278 172 T C -0.245 174.245 174.700 -0.350 0.000 0.982 172 T CA -0.537 61.493 62.100 -0.115 0.000 0.989 172 T CB 0.866 69.708 68.868 -0.044 0.000 1.058 172 T HN 0.191 nan 8.240 nan 0.000 0.529 173 Y N -0.603 119.525 120.300 -0.287 0.000 2.509 173 Y HA 0.646 5.196 4.550 0.001 0.000 0.341 173 Y C 0.555 176.123 175.900 -0.554 0.000 1.038 173 Y CA -0.778 57.094 58.100 -0.380 0.000 1.089 173 Y CB 2.565 40.743 38.460 -0.471 0.000 1.241 173 Y HN 0.781 nan 8.280 nan 0.000 0.468 174 S N 2.625 118.286 115.700 -0.065 0.000 2.632 174 S HA 0.745 5.216 4.470 0.001 0.000 0.289 174 S C -1.375 173.319 174.600 0.156 0.000 1.115 174 S CA -0.930 57.308 58.200 0.063 0.000 0.889 174 S CB 2.126 65.350 63.200 0.040 0.000 1.116 174 S HN 0.650 nan 8.310 nan 0.000 0.486 175 M N 2.288 121.992 119.600 0.173 0.000 2.413 175 M HA 0.466 4.947 4.480 0.001 0.000 0.287 175 M C -1.548 174.774 176.300 0.036 0.000 1.186 175 M CA -0.372 54.897 55.300 -0.052 0.000 0.927 175 M CB 1.968 34.315 32.600 -0.423 0.000 1.715 175 M HN 0.767 nan 8.290 nan 0.000 0.478 176 S N 2.395 118.118 115.700 0.039 0.000 2.537 176 S HA 0.787 5.257 4.470 0.001 0.000 0.301 176 S C -0.933 173.695 174.600 0.047 0.000 1.092 176 S CA -0.472 57.850 58.200 0.203 0.000 1.048 176 S CB 1.950 65.366 63.200 0.359 0.000 1.053 176 S HN 0.745 nan 8.310 nan 0.000 0.501 177 S N 1.804 117.573 115.700 0.114 0.000 2.594 177 S HA 0.670 5.140 4.470 0.001 0.000 0.296 177 S C -1.153 173.666 174.600 0.364 0.000 1.124 177 S CA -0.446 57.883 58.200 0.214 0.000 1.011 177 S CB 1.256 64.595 63.200 0.232 0.000 1.016 177 S HN 0.840 nan 8.310 nan 0.000 0.485 178 T N 4.995 119.668 114.554 0.199 0.000 2.841 178 T HA 0.479 4.829 4.350 0.001 0.000 0.285 178 T C -1.149 173.386 174.700 -0.276 0.000 0.991 178 T CA -0.426 61.677 62.100 0.004 0.000 0.966 178 T CB 1.170 70.033 68.868 -0.009 0.000 0.962 178 T HN 0.586 nan 8.240 nan 0.000 0.438 179 L N 4.070 124.918 121.223 -0.625 0.000 2.280 179 L HA 0.633 4.974 4.340 0.001 0.000 0.287 179 L C -0.419 176.222 176.870 -0.381 0.000 1.023 179 L CA 0.174 54.581 54.840 -0.723 0.000 0.819 179 L CB 0.979 42.269 42.059 -1.283 0.000 1.212 179 L HN 0.609 nan 8.230 nan 0.000 0.420 180 T N 6.633 121.041 114.554 -0.243 0.000 2.792 180 T HA 0.765 5.116 4.350 0.001 0.000 0.280 180 T C -0.549 174.091 174.700 -0.100 0.000 0.990 180 T CA -0.371 61.638 62.100 -0.152 0.000 0.960 180 T CB 1.010 69.813 68.868 -0.109 0.000 0.939 180 T HN 0.485 nan 8.240 nan 0.000 0.439 181 L N 0.728 121.913 121.223 -0.063 0.000 2.403 181 L HA 0.752 5.092 4.340 0.001 0.000 0.253 181 L C 0.661 177.538 176.870 0.012 0.000 1.045 181 L CA -1.485 53.354 54.840 -0.001 0.000 0.845 181 L CB 1.114 43.211 42.059 0.064 0.000 1.447 181 L HN 0.624 nan 8.230 nan 0.000 0.411 182 T N -3.002 111.575 114.554 0.038 0.000 2.802 182 T HA 0.110 4.461 4.350 0.001 0.000 0.305 182 T C 0.954 175.697 174.700 0.072 0.000 1.053 182 T CA -0.201 61.922 62.100 0.038 0.000 1.058 182 T CB 0.859 69.751 68.868 0.040 0.000 0.988 182 T HN 0.787 nan 8.240 nan 0.000 0.539 183 K N 0.594 121.026 120.400 0.053 0.000 2.032 183 K HA -0.197 4.124 4.320 0.001 0.000 0.209 183 K C 1.491 178.174 176.600 0.140 0.000 1.048 183 K CA 2.171 58.510 56.287 0.086 0.000 0.927 183 K CB -0.502 32.025 32.500 0.045 0.000 0.712 183 K HN 0.684 nan 8.250 nan 0.000 0.441 184 D N 0.476 120.931 120.400 0.091 0.000 2.117 184 D HA -0.172 4.469 4.640 0.001 0.000 0.197 184 D C 1.880 178.229 176.300 0.083 0.000 0.987 184 D CA 1.131 55.175 54.000 0.073 0.000 0.829 184 D CB -0.150 40.675 40.800 0.042 0.000 0.961 184 D HN 0.417 nan 8.370 nan 0.000 0.460 185 E N -0.172 120.095 120.200 0.111 0.000 2.058 185 E HA -0.252 4.098 4.350 0.001 0.000 0.194 185 E C 2.118 178.869 176.600 0.253 0.000 0.997 185 E CA 0.899 57.394 56.400 0.158 0.000 0.801 185 E CB -0.365 29.439 29.700 0.174 0.000 0.746 185 E HN 0.308 nan 8.360 nan 0.000 0.450 186 Y N 1.193 121.589 120.300 0.160 0.000 2.193 186 Y HA -0.206 4.344 4.550 0.001 0.000 0.285 186 Y C 1.486 177.537 175.900 0.252 0.000 1.166 186 Y CA 2.179 60.412 58.100 0.221 0.000 1.181 186 Y CB 0.031 38.535 38.460 0.073 0.000 0.976 186 Y HN 0.121 nan 8.280 nan 0.000 0.520 187 E N -0.723 119.525 120.200 0.081 0.000 2.479 187 E HA 0.031 4.382 4.350 0.001 0.000 0.193 187 E C 1.757 178.298 176.600 -0.098 0.000 1.049 187 E CA -0.120 56.267 56.400 -0.023 0.000 0.870 187 E CB 0.107 29.846 29.700 0.066 0.000 0.944 187 E HN 0.413 nan 8.360 nan 0.000 0.492 188 R N 0.285 120.677 120.500 -0.180 0.000 2.313 188 R HA 0.062 4.402 4.340 0.001 0.000 0.199 188 R C 0.087 176.001 176.300 -0.643 0.000 0.958 188 R CA 0.550 56.396 56.100 -0.423 0.000 1.047 188 R CB 0.261 30.223 30.300 -0.564 0.000 0.955 188 R HN 0.157 nan 8.270 nan 0.000 0.481 189 H N -1.971 117.037 119.070 -0.103 0.000 2.961 189 H HA 0.125 4.682 4.556 0.001 0.000 0.371 189 H C -0.177 175.007 175.328 -0.240 0.000 1.190 189 H CA -0.697 55.231 56.048 -0.200 0.000 1.138 189 H CB 1.673 31.254 29.762 -0.302 0.000 1.816 189 H HN -0.065 nan 8.280 nan 0.000 0.551 190 N N 0.658 119.279 118.700 -0.131 0.000 2.499 190 N HA -0.073 4.667 4.740 0.001 0.000 0.182 190 N C 0.169 175.555 175.510 -0.206 0.000 1.034 190 N CA 0.248 53.233 53.050 -0.109 0.000 0.882 190 N CB 0.695 39.148 38.487 -0.057 0.000 1.125 190 N HN 0.348 nan 8.380 nan 0.000 0.436 191 S N -0.075 115.409 115.700 -0.360 0.000 2.475 191 S HA 0.342 4.813 4.470 0.001 0.000 0.281 191 S C -1.457 172.734 174.600 -0.682 0.000 1.198 191 S CA -0.502 57.476 58.200 -0.371 0.000 1.063 191 S CB 0.171 63.226 63.200 -0.241 0.000 0.972 191 S HN 0.204 nan 8.310 nan 0.000 0.486 192 Y N 2.267 122.335 120.300 -0.386 0.000 2.373 192 Y HA 0.458 5.008 4.550 0.001 0.000 0.336 192 Y C 0.247 175.961 175.900 -0.310 0.000 0.979 192 Y CA -0.680 57.201 58.100 -0.365 0.000 1.080 192 Y CB 2.627 40.736 38.460 -0.585 0.000 1.190 192 Y HN 0.544 nan 8.280 nan 0.000 0.446 193 T N 2.418 116.991 114.554 0.031 0.000 2.991 193 T HA 0.289 4.640 4.350 0.001 0.000 0.303 193 T C -1.414 173.212 174.700 -0.123 0.000 1.015 193 T CA -0.585 61.478 62.100 -0.062 0.000 1.007 193 T CB 0.954 69.768 68.868 -0.090 0.000 1.034 193 T HN 0.750 nan 8.240 nan 0.000 0.446 194 c N 4.147 122.536 118.600 -0.351 0.000 2.303 194 c HA 0.658 5.229 4.570 0.001 0.000 0.326 194 c C -0.363 173.461 174.090 -0.443 0.000 1.285 194 c CA -0.388 55.494 56.329 -0.744 0.000 1.675 194 c CB -0.293 41.615 42.510 -1.004 0.000 2.289 194 c HN 0.888 nan 8.230 nan 0.000 0.512 195 E N 4.074 124.027 120.200 -0.412 0.000 2.185 195 E HA 0.527 4.877 4.350 0.001 0.000 0.261 195 E C -0.693 175.770 176.600 -0.228 0.000 0.879 195 E CA -0.171 56.082 56.400 -0.245 0.000 0.756 195 E CB 1.912 31.513 29.700 -0.165 0.000 1.152 195 E HN 0.860 nan 8.360 nan 0.000 0.416 196 A N 2.781 125.484 122.820 -0.195 0.000 2.276 196 A HA 0.519 4.839 4.320 0.001 0.000 0.316 196 A C -0.185 177.334 177.584 -0.108 0.000 1.229 196 A CA -0.451 51.479 52.037 -0.178 0.000 0.851 196 A CB 0.860 19.728 19.000 -0.221 0.000 1.165 196 A HN 0.420 nan 8.150 nan 0.000 0.513 197 T N 3.323 117.834 114.554 -0.072 0.000 2.772 197 T HA 0.445 4.796 4.350 0.001 0.000 0.288 197 T C -0.614 174.107 174.700 0.035 0.000 0.994 197 T CA -0.071 62.016 62.100 -0.022 0.000 0.951 197 T CB 0.110 68.965 68.868 -0.021 0.000 0.933 197 T HN 0.720 nan 8.240 nan 0.000 0.447 198 H N 2.268 121.289 119.070 -0.081 0.000 2.821 198 H HA 0.280 4.836 4.556 0.001 0.000 0.373 198 H C 0.769 176.083 175.328 -0.024 0.000 1.165 198 H CA -0.876 55.131 56.048 -0.070 0.000 1.154 198 H CB 1.749 31.445 29.762 -0.110 0.000 1.765 198 H HN 0.623 nan 8.280 nan 0.000 0.549 199 K N 0.841 120.948 120.400 -0.488 0.000 2.585 199 K HA -0.052 4.269 4.320 0.001 0.000 0.194 199 K C 0.623 177.124 176.600 -0.164 0.000 1.037 199 K CA 1.481 57.601 56.287 -0.278 0.000 0.964 199 K CB -0.152 32.185 32.500 -0.271 0.000 0.787 199 K HN 0.421 nan 8.250 nan 0.000 0.488 200 T N -2.272 112.222 114.554 -0.101 0.000 3.219 200 T HA 0.108 4.459 4.350 0.001 0.000 0.249 200 T C 0.177 174.903 174.700 0.044 0.000 1.099 200 T CA -0.337 61.789 62.100 0.044 0.000 0.988 200 T CB 0.116 69.096 68.868 0.185 0.000 0.999 200 T HN 0.185 nan 8.240 nan 0.000 0.550 201 S N -0.992 114.717 115.700 0.015 0.000 2.608 201 S HA 0.324 4.795 4.470 0.001 0.000 0.285 201 S C 0.602 175.202 174.600 -0.001 0.000 1.108 201 S CA -0.315 57.893 58.200 0.013 0.000 0.858 201 S CB 0.808 64.022 63.200 0.023 0.000 1.077 201 S HN 0.165 nan 8.310 nan 0.000 0.450 202 T N 2.051 116.603 114.554 -0.004 0.000 2.809 202 T HA 0.085 4.435 4.350 0.001 0.000 0.260 202 T C 1.075 175.768 174.700 -0.011 0.000 1.039 202 T CA 1.217 63.312 62.100 -0.009 0.000 1.141 202 T CB -0.475 68.389 68.868 -0.008 0.000 0.869 202 T HN 0.939 nan 8.240 nan 0.000 0.437 203 S N 2.356 118.050 115.700 -0.010 0.000 2.565 203 S HA 0.413 4.883 4.470 0.001 0.000 0.274 203 S C -2.863 171.726 174.600 -0.019 0.000 1.309 203 S CA -1.588 56.602 58.200 -0.016 0.000 1.043 203 S CB 0.644 63.834 63.200 -0.016 0.000 0.939 203 S HN -0.006 nan 8.310 nan 0.000 0.504 204 P HA 0.171 nan 4.420 nan 0.000 0.267 204 P C -0.592 176.679 177.300 -0.048 0.000 1.200 204 P CA -0.148 62.925 63.100 -0.046 0.000 0.772 204 P CB 0.215 31.878 31.700 -0.062 0.000 0.855 205 I N 1.985 122.519 120.570 -0.059 0.000 2.452 205 I HA 0.070 4.241 4.170 0.001 0.000 0.287 205 I C -0.006 176.056 176.117 -0.092 0.000 1.079 205 I CA -0.038 61.223 61.300 -0.065 0.000 1.387 205 I CB 0.472 38.432 38.000 -0.067 0.000 1.404 205 I HN -0.022 nan 8.210 nan 0.000 0.522 206 V N 7.587 127.453 119.914 -0.081 0.000 2.398 206 V HA 0.447 4.567 4.120 0.001 0.000 0.286 206 V C 0.021 176.058 176.094 -0.095 0.000 1.026 206 V CA -0.747 61.495 62.300 -0.097 0.000 0.868 206 V CB 1.493 33.271 31.823 -0.075 0.000 0.982 206 V HN 0.538 nan 8.190 nan 0.000 0.443 207 K N 3.119 123.445 120.400 -0.124 0.000 2.471 207 K HA 0.755 5.075 4.320 0.001 0.000 0.252 207 K C -1.116 175.432 176.600 -0.087 0.000 0.938 207 K CA -0.360 55.868 56.287 -0.099 0.000 0.796 207 K CB 2.315 34.751 32.500 -0.107 0.000 1.161 207 K HN 0.744 nan 8.250 nan 0.000 0.425 208 S N 1.983 117.661 115.700 -0.037 0.000 2.556 208 S HA 0.737 5.207 4.470 0.001 0.000 0.271 208 S C -1.017 173.618 174.600 0.059 0.000 1.135 208 S CA -0.966 57.204 58.200 -0.051 0.000 0.858 208 S CB 1.160 64.309 63.200 -0.086 0.000 1.114 208 S HN 0.519 nan 8.310 nan 0.000 0.468 209 F N -0.574 119.424 119.950 0.080 0.000 2.650 209 F HA 0.728 5.255 4.527 0.001 0.000 0.320 209 F C -1.074 174.797 175.800 0.119 0.000 1.091 209 F CA -1.145 56.903 58.000 0.079 0.000 0.962 209 F CB 0.980 40.025 39.000 0.075 0.000 1.363 209 F HN 0.502 nan 8.300 nan 0.000 0.482 210 N N 1.214 120.130 118.700 0.360 0.000 2.392 210 N HA 0.387 5.127 4.740 0.001 0.000 0.283 210 N C -0.696 175.050 175.510 0.393 0.000 1.003 210 N CA -1.004 52.198 53.050 0.252 0.000 0.892 210 N CB 1.912 40.471 38.487 0.120 0.000 1.193 210 N HN 0.562 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.726 120.500 0.377 0.000 2.786 211 R HA 0.000 4.340 4.340 0.001 0.000 0.208 211 R CA 0.000 56.294 56.100 0.324 0.000 0.921 211 R CB 0.000 30.402 30.300 0.171 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535