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 2aw7_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.602 176.600 0.003 0.000 1.382 9 E CA 0.000 56.403 56.400 0.004 0.000 0.976 9 E CB 0.000 29.702 29.700 0.003 0.000 0.812 10 L N 1.645 122.870 121.223 0.003 0.000 2.319 10 L HA 0.548 4.888 4.340 0.000 0.000 0.280 10 L C -0.443 176.430 176.870 0.004 0.000 1.099 10 L CA -0.235 54.606 54.840 0.002 0.000 0.828 10 L CB 0.635 42.695 42.059 0.002 0.000 1.150 10 L HN 0.358 nan 8.230 nan 0.000 0.442 11 Q N 1.917 121.720 119.800 0.005 0.000 2.340 11 Q HA 0.593 4.933 4.340 0.000 0.000 0.268 11 Q C -1.343 174.663 176.000 0.010 0.000 1.031 11 Q CA -0.688 55.119 55.803 0.007 0.000 0.804 11 Q CB 2.211 30.953 28.738 0.007 0.000 1.286 11 Q HN 0.710 nan 8.270 nan 0.000 0.448 12 E N 2.112 122.319 120.200 0.012 0.000 2.092 12 E HA 0.286 4.636 4.350 0.000 0.000 0.271 12 E C -0.955 175.657 176.600 0.020 0.000 0.919 12 E CA -0.798 55.612 56.400 0.017 0.000 0.760 12 E CB 1.344 31.053 29.700 0.015 0.000 1.106 12 E HN 0.184 nan 8.360 nan 0.000 0.408 13 K N 3.649 124.064 120.400 0.024 0.000 2.307 13 K HA 0.286 4.606 4.320 0.000 0.000 0.263 13 K C -0.836 175.786 176.600 0.036 0.000 0.973 13 K CA -0.763 55.539 56.287 0.025 0.000 0.846 13 K CB 1.237 33.748 32.500 0.018 0.000 1.100 13 K HN 0.473 nan 8.250 nan 0.000 0.438 14 L N 7.045 128.290 121.223 0.036 0.000 2.290 14 L HA 0.308 4.648 4.340 0.000 0.000 0.284 14 L C 0.180 177.078 176.870 0.046 0.000 1.078 14 L CA 0.055 54.924 54.840 0.048 0.000 0.815 14 L CB 0.337 42.423 42.059 0.046 0.000 1.162 14 L HN 0.641 nan 8.230 nan 0.000 0.435 15 I N 3.724 124.327 120.570 0.056 0.000 6.424 15 I HA 0.370 4.540 4.170 0.000 0.000 0.182 15 I C 0.958 177.106 176.117 0.051 0.000 0.947 15 I CA -0.624 60.702 61.300 0.043 0.000 1.981 15 I CB -0.122 37.898 38.000 0.034 0.000 1.368 15 I HN 0.696 nan 8.210 nan 0.000 0.516 16 A N 0.897 123.744 122.820 0.045 0.000 2.425 16 A HA 0.378 4.698 4.320 0.000 0.000 0.242 16 A C -0.306 177.331 177.584 0.087 0.000 1.077 16 A CA 0.067 52.133 52.037 0.049 0.000 0.781 16 A CB 0.597 19.611 19.000 0.024 0.000 1.020 16 A HN 0.422 nan 8.150 nan 0.000 0.494 17 V N 3.596 123.564 119.914 0.090 0.000 2.791 17 V HA 0.270 4.390 4.120 0.000 0.000 0.258 17 V C -0.885 175.266 176.094 0.095 0.000 0.875 17 V CA -0.660 61.718 62.300 0.129 0.000 0.922 17 V CB 0.116 32.029 31.823 0.150 0.000 1.034 17 V HN 1.080 nan 8.190 nan 0.000 0.492 18 N N 3.597 122.333 118.700 0.061 0.000 2.493 18 N HA 0.487 5.227 4.740 0.000 0.000 0.275 18 N C 0.042 175.484 175.510 -0.114 0.000 1.186 18 N CA -0.657 52.382 53.050 -0.019 0.000 0.978 18 N CB 0.872 39.356 38.487 -0.004 0.000 1.184 18 N HN 0.668 nan 8.380 nan 0.000 0.487 19 R N -0.278 120.060 120.500 -0.270 0.000 2.542 19 R HA 0.741 5.081 4.340 0.000 0.000 0.227 19 R C -1.059 175.125 176.300 -0.193 0.000 1.257 19 R CA -0.845 54.971 56.100 -0.474 0.000 1.053 19 R CB 0.304 30.211 30.300 -0.656 0.000 1.463 19 R HN 0.413 nan 8.270 nan 0.000 0.550 20 V N 0.018 119.842 119.914 -0.150 0.000 2.885 20 V HA 0.198 4.318 4.120 0.000 0.000 0.254 20 V C -1.484 174.605 176.094 -0.010 0.000 1.772 20 V CA -0.329 61.944 62.300 -0.045 0.000 0.915 20 V CB 1.756 33.579 31.823 -0.001 0.000 1.342 20 V HN 0.969 nan 8.190 nan 0.000 0.459 21 S N 4.978 120.674 115.700 -0.007 0.000 2.681 21 S HA 0.670 5.140 4.470 0.000 0.000 0.299 21 S C 0.302 174.892 174.600 -0.016 0.000 1.113 21 S CA 0.308 58.501 58.200 -0.012 0.000 1.013 21 S CB 2.081 65.269 63.200 -0.020 0.000 1.076 21 S HN 1.053 nan 8.310 nan 0.000 0.534 22 K N 0.796 121.174 120.400 -0.036 0.000 2.425 22 K HA 0.126 4.446 4.320 0.000 0.000 0.201 22 K C -0.063 176.513 176.600 -0.040 0.000 1.128 22 K CA 0.711 56.979 56.287 -0.031 0.000 1.000 22 K CB 0.205 32.685 32.500 -0.034 0.000 0.961 22 K HN 0.932 nan 8.250 nan 0.000 0.555 23 T N 1.237 115.757 114.554 -0.056 0.000 1.466 23 T HA -0.123 4.227 4.350 0.000 0.000 0.655 23 T C -0.053 174.620 174.700 -0.045 0.000 0.958 23 T CA 0.459 62.527 62.100 -0.053 0.000 3.476 23 T CB -1.516 67.332 68.868 -0.035 0.000 1.980 23 T HN 0.206 nan 8.240 nan 0.000 0.368 24 V N 2.921 122.803 119.914 -0.054 0.000 3.653 24 V HA 0.611 4.731 4.120 0.000 0.000 0.281 24 V C 1.810 177.883 176.094 -0.035 0.000 1.132 24 V CA 0.057 62.332 62.300 -0.042 0.000 0.915 24 V CB 0.786 32.581 31.823 -0.046 0.000 1.241 24 V HN 0.763 nan 8.190 nan 0.000 0.441 25 K N 0.093 120.476 120.400 -0.028 0.000 2.555 25 K HA 0.217 4.537 4.320 0.000 0.000 0.193 25 K C 1.235 177.821 176.600 -0.024 0.000 1.032 25 K CA 1.082 57.356 56.287 -0.022 0.000 1.004 25 K CB -0.300 32.189 32.500 -0.017 0.000 0.804 25 K HN 0.843 nan 8.250 nan 0.000 0.496 26 G N 0.532 109.312 108.800 -0.033 0.000 3.079 26 G HA2 0.447 4.407 3.960 0.000 0.000 0.233 26 G HA3 0.447 4.407 3.960 0.000 0.000 0.233 26 G C 0.292 175.168 174.900 -0.041 0.000 1.062 26 G CA 0.188 45.268 45.100 -0.033 0.000 0.809 26 G HN 0.531 nan 8.290 nan 0.000 0.535 27 G N 0.137 108.906 108.800 -0.051 0.000 2.357 27 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 27 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 27 G C -0.728 174.121 174.900 -0.085 0.000 1.302 27 G CA -0.541 44.523 45.100 -0.059 0.000 0.936 27 G HN 0.673 nan 8.290 nan 0.000 0.513 28 R N -0.785 119.658 120.500 -0.094 0.000 2.582 28 R HA 0.689 5.029 4.340 0.000 0.000 0.271 28 R C -0.313 175.843 176.300 -0.241 0.000 1.078 28 R CA -0.382 55.647 56.100 -0.118 0.000 1.127 28 R CB 0.744 31.000 30.300 -0.073 0.000 1.038 28 R HN 0.338 nan 8.270 nan 0.000 0.500 29 I N 3.616 124.042 120.570 -0.241 0.000 2.439 29 I HA 0.229 4.399 4.170 0.000 0.000 0.285 29 I C -0.524 175.439 176.117 -0.256 0.000 1.021 29 I CA -1.265 59.801 61.300 -0.390 0.000 1.091 29 I CB 0.712 38.581 38.000 -0.219 0.000 1.242 29 I HN 0.591 nan 8.210 nan 0.000 0.439 30 F N 3.355 123.333 119.950 0.047 0.000 2.471 30 F HA 0.707 5.234 4.527 0.000 0.000 0.353 30 F C 0.440 176.308 175.800 0.114 0.000 1.113 30 F CA -0.777 57.265 58.000 0.070 0.000 1.262 30 F CB 0.197 39.272 39.000 0.124 0.000 1.146 30 F HN 0.349 nan 8.300 nan 0.000 0.578 31 S N 1.875 117.772 115.700 0.328 0.000 2.537 31 S HA 0.677 5.147 4.470 0.000 0.000 0.271 31 S C -1.512 173.223 174.600 0.225 0.000 1.148 31 S CA -0.681 57.702 58.200 0.306 0.000 0.868 31 S CB 1.247 64.538 63.200 0.152 0.000 1.115 31 S HN 0.415 nan 8.310 nan 0.000 0.461 32 F N 1.682 121.665 119.950 0.056 0.000 2.523 32 F HA 0.769 5.296 4.527 0.000 0.000 0.329 32 F C 0.719 176.535 175.800 0.026 0.000 1.061 32 F CA -0.487 57.539 58.000 0.044 0.000 0.967 32 F CB 2.157 41.173 39.000 0.027 0.000 1.218 32 F HN 0.588 nan 8.300 nan 0.000 0.480 33 T N -0.326 114.352 114.554 0.207 0.000 2.971 33 T HA 0.855 5.205 4.350 0.000 0.000 0.304 33 T C -1.130 173.734 174.700 0.272 0.000 1.038 33 T CA -0.860 61.346 62.100 0.178 0.000 1.007 33 T CB 1.472 70.500 68.868 0.267 0.000 1.055 33 T HN 0.865 nan 8.240 nan 0.000 0.451 34 A N 2.836 125.811 122.820 0.260 0.000 2.371 34 A HA 0.834 5.154 4.320 0.000 0.000 0.311 34 A C -0.956 176.835 177.584 0.345 0.000 1.068 34 A CA -0.939 51.249 52.037 0.252 0.000 0.744 34 A CB 1.565 20.659 19.000 0.157 0.000 1.239 34 A HN 1.042 nan 8.150 nan 0.000 0.435 35 L N 2.927 124.308 121.223 0.264 0.000 2.301 35 L HA 0.510 4.850 4.340 0.000 0.000 0.278 35 L C -0.113 176.870 176.870 0.190 0.000 1.022 35 L CA 0.157 55.154 54.840 0.261 0.000 0.854 35 L CB 1.046 43.196 42.059 0.153 0.000 1.226 35 L HN 0.818 nan 8.230 nan 0.000 0.429 36 T N 2.336 117.000 114.554 0.183 0.000 2.884 36 T HA 0.685 5.035 4.350 0.000 0.000 0.277 36 T C -0.706 174.085 174.700 0.151 0.000 0.976 36 T CA -0.617 61.560 62.100 0.128 0.000 0.956 36 T CB 2.069 70.988 68.868 0.085 0.000 1.113 36 T HN 0.230 nan 8.240 nan 0.000 0.554 37 V N 1.099 121.072 119.914 0.099 0.000 2.711 37 V HA 0.411 4.531 4.120 0.000 0.000 0.304 37 V C -0.996 175.130 176.094 0.054 0.000 1.097 37 V CA -0.803 61.553 62.300 0.092 0.000 0.906 37 V CB 2.108 33.969 31.823 0.064 0.000 1.015 37 V HN 0.688 nan 8.190 nan 0.000 0.427 38 V N 3.879 123.822 119.914 0.048 0.000 2.350 38 V HA 0.799 4.919 4.120 0.000 0.000 0.285 38 V C 0.633 176.738 176.094 0.018 0.000 1.014 38 V CA -0.122 62.194 62.300 0.027 0.000 0.831 38 V CB 1.628 33.463 31.823 0.021 0.000 1.000 38 V HN 0.967 nan 8.190 nan 0.000 0.433 39 G N 2.443 111.247 108.800 0.008 0.000 2.420 39 G HA2 0.504 4.464 3.960 0.000 0.000 0.331 39 G HA3 0.504 4.464 3.960 0.000 0.000 0.331 39 G C 0.362 175.260 174.900 -0.004 0.000 1.168 39 G CA -0.284 44.814 45.100 -0.003 0.000 0.936 39 G HN 0.692 nan 8.290 nan 0.000 0.479 40 D N -0.313 120.083 120.400 -0.008 0.000 2.348 40 D HA 0.138 4.778 4.640 0.000 0.000 0.211 40 D C 1.544 177.839 176.300 -0.008 0.000 0.998 40 D CA 0.867 54.863 54.000 -0.006 0.000 0.873 40 D CB 0.250 41.047 40.800 -0.006 0.000 0.925 40 D HN 1.137 nan 8.370 nan 0.000 0.524 41 G N 0.309 109.099 108.800 -0.017 0.000 2.218 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 41 G C 0.604 175.486 174.900 -0.030 0.000 0.994 41 G CA 0.269 45.357 45.100 -0.020 0.000 0.637 41 G HN 0.499 nan 8.290 nan 0.000 0.505 42 N N -0.816 117.866 118.700 -0.029 0.000 2.599 42 N HA 0.413 5.153 4.740 0.000 0.000 0.147 42 N C 1.728 177.213 175.510 -0.043 0.000 1.447 42 N CA 0.037 53.068 53.050 -0.032 0.000 1.107 42 N CB 0.043 38.520 38.487 -0.017 0.000 1.169 42 N HN 0.239 nan 8.380 nan 0.000 0.388 43 G N 0.191 108.972 108.800 -0.031 0.000 3.159 43 G HA2 0.164 4.125 3.960 0.000 0.000 0.232 43 G HA3 0.164 4.125 3.960 0.000 0.000 0.232 43 G C -0.018 174.866 174.900 -0.026 0.000 1.116 43 G CA -0.165 44.915 45.100 -0.033 0.000 0.767 43 G HN 0.091 nan 8.290 nan 0.000 0.547 44 R N 0.943 121.431 120.500 -0.020 0.000 2.215 44 R HA 0.475 4.815 4.340 0.000 0.000 0.336 44 R C -0.945 175.349 176.300 -0.010 0.000 0.996 44 R CA -0.292 55.801 56.100 -0.012 0.000 0.847 44 R CB 1.942 32.239 30.300 -0.006 0.000 1.127 44 R HN 0.033 nan 8.270 nan 0.000 0.465 45 V N 0.928 120.839 119.914 -0.006 0.000 2.769 45 V HA 0.764 4.884 4.120 0.000 0.000 0.312 45 V C 0.618 176.728 176.094 0.028 0.000 1.058 45 V CA -1.017 61.284 62.300 0.002 0.000 0.952 45 V CB 2.033 33.849 31.823 -0.011 0.000 1.019 45 V HN 0.878 nan 8.190 nan 0.000 0.445 46 G N 1.125 109.953 108.800 0.047 0.000 2.617 46 G HA2 0.683 4.643 3.960 0.000 0.000 0.306 46 G HA3 0.683 4.643 3.960 0.000 0.000 0.306 46 G C -1.738 173.257 174.900 0.158 0.000 1.360 46 G CA -0.477 44.669 45.100 0.078 0.000 0.983 46 G HN 0.696 nan 8.290 nan 0.000 0.496 47 F N 2.223 122.167 119.950 -0.010 0.000 2.493 47 F HA 0.750 5.277 4.527 0.000 0.000 0.329 47 F C 0.140 175.952 175.800 0.019 0.000 1.126 47 F CA -0.680 57.316 58.000 -0.006 0.000 0.937 47 F CB 2.081 41.064 39.000 -0.027 0.000 1.146 47 F HN 0.739 nan 8.300 nan 0.000 0.442 48 G N 3.999 112.624 108.800 -0.291 0.000 2.659 48 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 48 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 48 G C -2.826 171.940 174.900 -0.223 0.000 1.369 48 G CA -0.615 44.248 45.100 -0.395 0.000 0.937 48 G HN 0.609 nan 8.290 nan 0.000 0.485 49 Y N 0.831 120.924 120.300 -0.346 0.000 2.315 49 Y HA 0.641 5.191 4.550 0.000 0.000 0.324 49 Y C 0.024 175.872 175.900 -0.085 0.000 1.062 49 Y CA -1.129 56.883 58.100 -0.147 0.000 1.159 49 Y CB 1.560 39.948 38.460 -0.121 0.000 1.145 49 Y HN 0.842 nan 8.280 nan 0.000 0.442 50 G N 4.540 113.193 108.800 -0.245 0.000 2.473 50 G HA2 0.685 4.645 3.960 0.000 0.000 0.321 50 G HA3 0.685 4.645 3.960 0.000 0.000 0.321 50 G C -1.577 173.111 174.900 -0.354 0.000 1.200 50 G CA -1.108 43.822 45.100 -0.284 0.000 0.963 50 G HN 0.442 nan 8.290 nan 0.000 0.483 51 K N -0.335 119.911 120.400 -0.256 0.000 2.371 51 K HA 0.762 5.082 4.320 0.000 0.000 0.251 51 K C -0.813 175.753 176.600 -0.055 0.000 0.934 51 K CA -0.656 55.534 56.287 -0.161 0.000 0.798 51 K CB 2.673 35.064 32.500 -0.183 0.000 1.204 51 K HN 0.745 nan 8.250 nan 0.000 0.427 52 A N 1.178 124.008 122.820 0.017 0.000 2.604 52 A HA 0.363 4.683 4.320 0.000 0.000 0.295 52 A C -0.225 177.414 177.584 0.092 0.000 1.067 52 A CA -0.779 51.276 52.037 0.029 0.000 0.683 52 A CB 1.585 20.582 19.000 -0.005 0.000 1.281 52 A HN 0.826 nan 8.150 nan 0.000 0.407 53 R N 0.226 120.773 120.500 0.078 0.000 2.366 53 R HA -0.013 4.327 4.340 0.000 0.000 0.201 53 R C 0.047 176.379 176.300 0.054 0.000 1.057 53 R CA 1.499 57.682 56.100 0.137 0.000 1.086 53 R CB -0.237 30.136 30.300 0.121 0.000 0.914 53 R HN 0.815 nan 8.270 nan 0.000 0.476 54 E N -3.456 116.707 120.200 -0.061 0.000 2.416 54 E HA 0.053 4.403 4.350 0.000 0.000 0.280 54 E C 0.371 176.712 176.600 -0.431 0.000 1.055 54 E CA -0.775 55.401 56.400 -0.372 0.000 0.825 54 E CB 0.943 30.481 29.700 -0.271 0.000 1.312 54 E HN -0.171 nan 8.360 nan 0.000 0.452 55 V N -0.814 118.642 119.914 -0.763 0.000 2.270 55 V HA -0.079 4.041 4.120 0.000 0.000 0.245 55 V C -0.677 175.324 176.094 -0.155 0.000 1.043 55 V CA 1.745 63.805 62.300 -0.400 0.000 1.014 55 V CB -1.924 29.668 31.823 -0.385 0.000 0.645 55 V HN 0.707 nan 8.190 nan 0.000 0.447 56 P HA -0.199 nan 4.420 nan 0.000 0.215 56 P C 1.775 179.037 177.300 -0.064 0.000 1.157 56 P CA 2.550 65.596 63.100 -0.091 0.000 0.868 56 P CB -0.084 31.558 31.700 -0.096 0.000 0.788 57 A N 0.745 123.520 122.820 -0.075 0.000 1.877 57 A HA -0.056 4.264 4.320 0.000 0.000 0.216 57 A C 2.590 180.153 177.584 -0.036 0.000 1.186 57 A CA 2.365 54.371 52.037 -0.051 0.000 0.620 57 A CB -1.641 17.328 19.000 -0.051 0.000 0.822 57 A HN 0.239 nan 8.150 nan 0.000 0.443 58 A N -0.175 122.629 122.820 -0.028 0.000 1.940 58 A HA -0.113 4.207 4.320 0.000 0.000 0.219 58 A C 2.113 179.695 177.584 -0.003 0.000 1.176 58 A CA 1.696 53.727 52.037 -0.009 0.000 0.631 58 A CB -0.578 18.449 19.000 0.045 0.000 0.814 58 A HN 0.543 nan 8.150 nan 0.000 0.446 59 I N -1.746 118.829 120.570 0.007 0.000 2.270 59 I HA -0.177 3.993 4.170 0.000 0.000 0.239 59 I C 2.593 178.711 176.117 0.002 0.000 1.080 59 I CA 1.393 62.704 61.300 0.018 0.000 1.383 59 I CB -0.512 37.502 38.000 0.023 0.000 1.097 59 I HN 0.310 nan 8.210 nan 0.000 0.420 60 Q N 1.762 121.556 119.800 -0.010 0.000 2.389 60 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 60 Q C 1.849 177.839 176.000 -0.017 0.000 0.989 60 Q CA 1.793 57.587 55.803 -0.014 0.000 0.891 60 Q CB -0.116 28.610 28.738 -0.021 0.000 0.923 60 Q HN 0.613 nan 8.270 nan 0.000 0.455 61 K N -3.082 117.305 120.400 -0.022 0.000 2.365 61 K HA 0.306 4.626 4.320 0.000 0.000 0.195 61 K C 1.889 178.468 176.600 -0.035 0.000 1.079 61 K CA 0.577 56.846 56.287 -0.031 0.000 0.979 61 K CB -0.125 32.351 32.500 -0.040 0.000 0.929 61 K HN 0.063 nan 8.250 nan 0.000 0.523 62 A N 1.883 124.689 122.820 -0.024 0.000 1.969 62 A HA -0.005 4.316 4.320 0.000 0.000 0.218 62 A C 2.160 179.740 177.584 -0.007 0.000 1.169 62 A CA 1.310 53.338 52.037 -0.015 0.000 0.635 62 A CB -0.598 18.421 19.000 0.032 0.000 0.810 62 A HN 0.328 nan 8.150 nan 0.000 0.445 63 M N -0.850 118.750 119.600 0.001 0.000 2.319 63 M HA -0.085 4.395 4.480 0.000 0.000 0.265 63 M C 2.079 178.373 176.300 -0.010 0.000 1.068 63 M CA 1.409 56.712 55.300 0.004 0.000 1.118 63 M CB -0.313 32.292 32.600 0.009 0.000 1.395 63 M HN 0.656 nan 8.290 nan 0.000 0.435 64 E N 1.853 122.041 120.200 -0.020 0.000 2.017 64 E HA -0.217 4.133 4.350 0.000 0.000 0.193 64 E C 1.591 178.170 176.600 -0.035 0.000 0.997 64 E CA 1.398 57.783 56.400 -0.025 0.000 0.804 64 E CB 0.006 29.689 29.700 -0.029 0.000 0.757 64 E HN 0.465 nan 8.360 nan 0.000 0.448 65 K N 0.093 120.461 120.400 -0.053 0.000 2.360 65 K HA -0.084 4.236 4.320 0.000 0.000 0.201 65 K C 2.021 178.572 176.600 -0.080 0.000 1.046 65 K CA 0.721 56.962 56.287 -0.076 0.000 0.945 65 K CB -0.035 32.398 32.500 -0.112 0.000 0.750 65 K HN 0.171 nan 8.250 nan 0.000 0.464 66 A N 1.821 124.607 122.820 -0.057 0.000 1.855 66 A HA -0.097 4.223 4.320 0.000 0.000 0.213 66 A C 2.138 179.717 177.584 -0.008 0.000 1.195 66 A CA 0.812 52.833 52.037 -0.027 0.000 0.610 66 A CB -0.276 18.729 19.000 0.009 0.000 0.837 66 A HN 0.143 nan 8.150 nan 0.000 0.444 67 R N -0.084 120.411 120.500 -0.008 0.000 2.082 67 R HA -0.062 4.278 4.340 0.000 0.000 0.234 67 R C 0.439 176.734 176.300 -0.007 0.000 1.136 67 R CA 0.987 57.085 56.100 -0.004 0.000 0.935 67 R CB -0.308 29.988 30.300 -0.006 0.000 0.842 67 R HN 0.436 nan 8.270 nan 0.000 0.430 68 R N 1.902 122.393 120.500 -0.015 0.000 2.570 68 R HA -0.055 4.285 4.340 0.000 0.000 0.277 68 R C 0.045 176.337 176.300 -0.013 0.000 1.039 68 R CA 0.042 56.133 56.100 -0.015 0.000 1.065 68 R CB -0.041 30.246 30.300 -0.022 0.000 0.964 68 R HN 0.241 nan 8.270 nan 0.000 0.428 69 N N 2.077 120.773 118.700 -0.006 0.000 2.537 69 N HA -0.211 4.529 4.740 0.000 0.000 0.286 69 N C -0.620 174.895 175.510 0.009 0.000 1.245 69 N CA 0.641 53.692 53.050 0.000 0.000 0.704 69 N CB -0.024 38.461 38.487 -0.003 0.000 0.910 69 N HN 0.580 nan 8.380 nan 0.000 0.542 70 M N 1.347 120.954 119.600 0.012 0.000 2.313 70 M HA 0.568 5.048 4.480 0.000 0.000 0.213 70 M C 0.550 176.863 176.300 0.022 0.000 0.894 70 M CA -0.455 54.857 55.300 0.020 0.000 1.871 70 M CB 0.338 32.945 32.600 0.012 0.000 1.110 70 M HN 0.486 nan 8.290 nan 0.000 0.905 71 I N 0.127 120.705 120.570 0.014 0.000 2.718 71 I HA 0.175 4.345 4.170 0.000 0.000 0.287 71 I C -1.869 174.247 176.117 -0.001 0.000 1.645 71 I CA -0.494 60.812 61.300 0.010 0.000 1.030 71 I CB 1.619 39.628 38.000 0.014 0.000 1.470 71 I HN 0.582 nan 8.210 nan 0.000 0.455 72 N N 5.340 124.038 118.700 -0.003 0.000 2.466 72 N HA 0.764 5.504 4.740 0.000 0.000 0.294 72 N C -1.505 173.996 175.510 -0.015 0.000 1.129 72 N CA -0.383 52.661 53.050 -0.010 0.000 0.931 72 N CB 2.881 41.364 38.487 -0.006 0.000 1.193 72 N HN 0.369 nan 8.380 nan 0.000 0.500 73 V N 0.200 120.100 119.914 -0.023 0.000 2.966 73 V HA 0.482 4.602 4.120 0.000 0.000 0.288 73 V C -1.018 175.053 176.094 -0.039 0.000 1.380 73 V CA -0.731 61.550 62.300 -0.032 0.000 0.966 73 V CB 1.534 33.331 31.823 -0.042 0.000 1.115 73 V HN 0.842 nan 8.190 nan 0.000 0.436 74 A N 6.121 128.917 122.820 -0.040 0.000 2.466 74 A HA 0.700 5.020 4.320 0.000 0.000 0.238 74 A C -0.363 177.186 177.584 -0.060 0.000 1.074 74 A CA 0.195 52.206 52.037 -0.042 0.000 0.774 74 A CB 0.139 19.117 19.000 -0.037 0.000 1.015 74 A HN 1.243 nan 8.150 nan 0.000 0.498 75 L N 2.730 123.923 121.223 -0.051 0.000 2.490 75 L HA 0.149 4.489 4.340 0.000 0.000 0.261 75 L C 0.120 176.967 176.870 -0.038 0.000 1.232 75 L CA -0.588 54.217 54.840 -0.058 0.000 0.892 75 L CB 0.717 42.739 42.059 -0.062 0.000 1.085 75 L HN 0.883 nan 8.230 nan 0.000 0.491 76 N N 3.786 122.462 118.700 -0.039 0.000 2.276 76 N HA -0.164 4.576 4.740 0.000 0.000 0.279 76 N C 0.973 176.478 175.510 -0.008 0.000 1.379 76 N CA 1.511 54.548 53.050 -0.021 0.000 0.886 76 N CB 0.263 38.736 38.487 -0.024 0.000 1.199 76 N HN 0.867 nan 8.380 nan 0.000 0.493 77 N N 3.212 121.914 118.700 0.003 0.000 3.078 77 N HA -0.262 4.478 4.740 0.000 0.000 0.221 77 N C 0.524 176.059 175.510 0.041 0.000 0.163 77 N CA 2.722 55.783 53.050 0.019 0.000 3.866 77 N CB -1.556 36.942 38.487 0.018 0.000 1.005 77 N HN 0.692 nan 8.380 nan 0.000 0.246 78 G N -0.446 108.380 108.800 0.043 0.000 4.406 78 G HA2 0.256 4.216 3.960 0.000 0.000 0.212 78 G HA3 0.256 4.216 3.960 0.000 0.000 0.212 78 G C -0.221 174.695 174.900 0.026 0.000 0.941 78 G CA 1.023 46.168 45.100 0.075 0.000 0.821 78 G HN 0.780 nan 8.290 nan 0.000 0.429 79 T N 0.165 114.718 114.554 -0.003 0.000 2.864 79 T HA 0.657 5.007 4.350 0.000 0.000 0.289 79 T C -0.102 174.558 174.700 -0.068 0.000 1.082 79 T CA -0.571 61.511 62.100 -0.030 0.000 1.009 79 T CB 1.102 69.963 68.868 -0.010 0.000 1.234 79 T HN -0.060 nan 8.240 nan 0.000 0.526 80 L N 1.874 123.039 121.223 -0.097 0.000 2.461 80 L HA 0.263 4.603 4.340 0.000 0.000 0.259 80 L C 1.567 178.350 176.870 -0.145 0.000 1.248 80 L CA 0.803 55.553 54.840 -0.149 0.000 0.823 80 L CB 0.006 41.954 42.059 -0.185 0.000 1.111 80 L HN 0.896 nan 8.230 nan 0.000 0.516 81 Q N -0.914 118.742 119.800 -0.240 0.000 2.317 81 Q HA 0.127 4.467 4.340 0.000 0.000 0.220 81 Q C -0.633 175.311 176.000 -0.093 0.000 0.873 81 Q CA 0.141 55.839 55.803 -0.174 0.000 0.936 81 Q CB 0.756 29.391 28.738 -0.172 0.000 1.105 81 Q HN 0.743 nan 8.270 nan 0.000 0.520 82 H N -3.301 115.747 119.070 -0.037 0.000 2.894 82 H HA 0.193 4.749 4.556 0.000 0.000 0.282 82 H C -3.153 172.139 175.328 -0.061 0.000 1.448 82 H CA -1.937 54.094 56.048 -0.029 0.000 1.158 82 H CB 0.380 30.137 29.762 -0.009 0.000 1.818 82 H HN -0.245 nan 8.280 nan 0.000 0.493 83 P HA 0.054 nan 4.420 nan 0.000 0.264 83 P C 0.299 177.675 177.300 0.126 0.000 1.236 83 P CA 0.088 63.232 63.100 0.073 0.000 0.811 83 P CB 0.533 32.370 31.700 0.228 0.000 0.840 84 V N 1.383 121.255 119.914 -0.071 0.000 2.834 84 V HA 0.644 4.764 4.120 0.000 0.000 0.313 84 V C -0.200 175.872 176.094 -0.037 0.000 1.060 84 V CA -0.874 61.427 62.300 0.002 0.000 0.989 84 V CB 2.181 33.967 31.823 -0.062 0.000 1.041 84 V HN 0.284 nan 8.190 nan 0.000 0.459 85 K N 1.905 122.343 120.400 0.062 0.000 2.565 85 K HA 0.648 4.968 4.320 0.000 0.000 0.249 85 K C -0.293 176.332 176.600 0.043 0.000 0.958 85 K CA -0.276 56.073 56.287 0.103 0.000 0.806 85 K CB 2.168 34.795 32.500 0.211 0.000 1.194 85 K HN 1.178 nan 8.250 nan 0.000 0.434 86 G N 1.356 110.156 108.800 -0.001 0.000 2.389 86 G HA2 0.544 4.504 3.960 0.000 0.000 0.328 86 G HA3 0.544 4.504 3.960 0.000 0.000 0.328 86 G C -0.713 174.177 174.900 -0.017 0.000 1.133 86 G CA -0.367 44.722 45.100 -0.018 0.000 0.891 86 G HN 0.360 nan 8.290 nan 0.000 0.485 87 V N 1.028 120.951 119.914 0.014 0.000 6.981 87 V HA 0.653 4.773 4.120 0.000 0.000 0.267 87 V C 0.128 176.283 176.094 0.100 0.000 1.691 87 V CA 0.089 62.408 62.300 0.031 0.000 0.587 87 V CB 0.910 32.755 31.823 0.038 0.000 1.625 87 V HN 1.154 nan 8.190 nan 0.000 0.354 88 H N 0.995 120.047 119.070 -0.031 0.000 4.024 88 H HA -0.123 4.433 4.556 0.000 0.000 0.307 88 H C -0.222 175.083 175.328 -0.037 0.000 0.778 88 H CA 1.071 57.100 56.048 -0.031 0.000 0.888 88 H CB -1.338 28.399 29.762 -0.043 0.000 1.321 88 H HN 1.184 nan 8.280 nan 0.000 0.330 89 T N 2.111 116.619 114.554 -0.078 0.000 0.541 89 T HA -0.153 4.197 4.350 0.000 0.000 0.774 89 T C 1.502 176.213 174.700 0.019 0.000 0.992 89 T CA 1.732 63.830 62.100 -0.003 0.000 4.077 89 T CB -0.698 68.247 68.868 0.128 0.000 2.303 89 T HN 1.241 nan 8.240 nan 0.000 0.398 90 G N 0.738 109.545 108.800 0.012 0.000 2.564 90 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 90 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 90 G C 0.691 175.600 174.900 0.015 0.000 1.120 90 G CA 1.155 46.265 45.100 0.017 0.000 0.752 90 G HN 1.076 nan 8.290 nan 0.000 0.558 91 S N 0.947 116.653 115.700 0.010 0.000 2.416 91 S HA 0.381 4.852 4.470 0.000 0.000 0.302 91 S C 0.485 175.048 174.600 -0.062 0.000 1.120 91 S CA -0.768 57.417 58.200 -0.026 0.000 1.067 91 S CB -0.005 63.179 63.200 -0.027 0.000 1.057 91 S HN 0.398 nan 8.310 nan 0.000 0.518 92 R N 3.299 123.716 120.500 -0.139 0.000 2.532 92 R HA 0.721 5.061 4.340 0.000 0.000 0.295 92 R C -1.073 174.958 176.300 -0.447 0.000 0.968 92 R CA -0.885 55.064 56.100 -0.252 0.000 0.916 92 R CB 1.345 31.504 30.300 -0.235 0.000 1.124 92 R HN 0.370 nan 8.270 nan 0.000 0.463 93 V N 2.454 122.180 119.914 -0.314 0.000 3.007 93 V HA 0.522 4.642 4.120 0.000 0.000 0.311 93 V C -1.320 174.738 176.094 -0.059 0.000 1.120 93 V CA -0.913 61.245 62.300 -0.237 0.000 0.980 93 V CB 2.323 34.059 31.823 -0.144 0.000 1.033 93 V HN 0.759 nan 8.190 nan 0.000 0.429 94 F N 4.036 123.900 119.950 -0.145 0.000 2.745 94 F HA 0.771 5.298 4.527 0.000 0.000 0.343 94 F C -0.807 174.989 175.800 -0.007 0.000 1.196 94 F CA -0.487 57.497 58.000 -0.027 0.000 1.021 94 F CB 1.488 40.532 39.000 0.074 0.000 1.297 94 F HN 0.452 nan 8.300 nan 0.000 0.486 95 M N 4.845 124.098 119.600 -0.579 0.000 2.423 95 M HA 0.474 4.954 4.480 0.000 0.000 0.335 95 M C -0.844 175.002 176.300 -0.757 0.000 1.177 95 M CA -0.184 54.808 55.300 -0.515 0.000 1.038 95 M CB 1.851 34.283 32.600 -0.279 0.000 1.641 95 M HN 0.710 nan 8.290 nan 0.000 0.455 96 Q N 3.959 123.474 119.800 -0.474 0.000 2.345 96 Q HA 0.538 4.878 4.340 0.000 0.000 0.275 96 Q C -2.684 173.228 176.000 -0.145 0.000 1.063 96 Q CA -1.961 53.649 55.803 -0.323 0.000 0.819 96 Q CB 2.523 31.131 28.738 -0.216 0.000 1.356 96 Q HN 0.284 nan 8.270 nan 0.000 0.418 97 P HA 0.087 nan 4.420 nan 0.000 0.264 97 P C -1.056 176.231 177.300 -0.022 0.000 1.229 97 P CA 0.368 63.433 63.100 -0.058 0.000 0.780 97 P CB 0.888 32.560 31.700 -0.047 0.000 0.808 98 A N 4.310 127.121 122.820 -0.015 0.000 2.239 98 A HA 0.584 4.904 4.320 0.000 0.000 0.303 98 A C 0.520 178.110 177.584 0.009 0.000 1.114 98 A CA -0.434 51.605 52.037 0.004 0.000 0.871 98 A CB 0.150 19.154 19.000 0.008 0.000 1.201 98 A HN 0.597 nan 8.150 nan 0.000 0.506 99 S N -0.161 115.546 115.700 0.012 0.000 2.592 99 S HA 0.228 4.698 4.470 0.000 0.000 0.271 99 S C -0.046 174.561 174.600 0.011 0.000 1.326 99 S CA -0.383 57.823 58.200 0.011 0.000 1.024 99 S CB 0.659 63.865 63.200 0.010 0.000 0.921 99 S HN 0.525 nan 8.310 nan 0.000 0.527 100 E N 1.384 121.589 120.200 0.007 0.000 2.352 100 E HA 0.154 4.504 4.350 0.000 0.000 0.197 100 E C 0.830 177.422 176.600 -0.013 0.000 1.224 100 E CA 0.244 56.644 56.400 0.001 0.000 1.118 100 E CB -0.525 29.173 29.700 -0.003 0.000 1.198 100 E HN 0.868 nan 8.360 nan 0.000 0.454 101 G N -0.434 108.362 108.800 -0.006 0.000 5.253 101 G HA2 0.087 4.047 3.960 0.000 0.000 0.238 101 G HA3 0.087 4.047 3.960 0.000 0.000 0.238 101 G C 0.659 175.557 174.900 -0.003 0.000 0.867 101 G CA -0.184 44.910 45.100 -0.010 0.000 0.717 101 G HN 0.124 nan 8.290 nan 0.000 0.405 102 T N -0.499 114.057 114.554 0.003 0.000 3.393 102 T HA 0.653 5.003 4.350 0.000 0.000 0.231 102 T C 0.883 175.590 174.700 0.013 0.000 0.983 102 T CA 0.662 62.768 62.100 0.009 0.000 1.272 102 T CB 0.972 69.849 68.868 0.015 0.000 1.214 102 T HN 1.432 nan 8.240 nan 0.000 0.368 103 G N 0.859 109.672 108.800 0.023 0.000 2.335 103 G HA2 0.192 4.152 3.960 0.000 0.000 0.592 103 G HA3 0.192 4.152 3.960 0.000 0.000 0.592 103 G C -1.289 173.632 174.900 0.035 0.000 1.442 103 G CA -0.924 44.197 45.100 0.034 0.000 0.976 103 G HN 0.424 nan 8.290 nan 0.000 0.652 104 I N 1.885 122.482 120.570 0.044 0.000 2.573 104 I HA 0.203 4.373 4.170 0.000 0.000 0.295 104 I C 0.307 176.432 176.117 0.012 0.000 1.141 104 I CA -0.026 61.287 61.300 0.022 0.000 1.364 104 I CB -0.849 37.161 38.000 0.016 0.000 1.447 104 I HN 0.348 nan 8.210 nan 0.000 0.571 105 I N 8.410 128.986 120.570 0.010 0.000 2.268 105 I HA 0.294 4.465 4.170 0.000 0.000 0.290 105 I C 0.339 176.462 176.117 0.010 0.000 1.125 105 I CA -0.141 61.167 61.300 0.014 0.000 1.236 105 I CB 0.274 38.287 38.000 0.022 0.000 1.469 105 I HN 0.618 nan 8.210 nan 0.000 0.512 106 A N 4.087 126.909 122.820 0.004 0.000 2.479 106 A HA 0.843 5.163 4.320 0.000 0.000 0.296 106 A C 0.472 178.057 177.584 0.000 0.000 1.121 106 A CA -0.287 51.749 52.037 -0.002 0.000 0.743 106 A CB 1.071 20.058 19.000 -0.021 0.000 1.323 106 A HN 0.587 nan 8.150 nan 0.000 0.415 107 G N 0.280 109.079 108.800 -0.001 0.000 2.781 107 G HA2 0.355 4.315 3.960 0.000 0.000 0.157 107 G HA3 0.355 4.315 3.960 0.000 0.000 0.157 107 G C 1.046 175.942 174.900 -0.008 0.000 1.823 107 G CA 0.951 46.051 45.100 -0.000 0.000 0.932 107 G HN 1.302 nan 8.290 nan 0.000 0.398 108 G N -0.237 108.555 108.800 -0.014 0.000 2.535 108 G HA2 0.290 4.250 3.960 0.000 0.000 0.210 108 G HA3 0.290 4.250 3.960 0.000 0.000 0.210 108 G C 2.001 176.885 174.900 -0.026 0.000 1.593 108 G CA 1.633 46.724 45.100 -0.016 0.000 0.948 108 G HN 0.863 nan 8.290 nan 0.000 0.476 109 A N 0.101 122.897 122.820 -0.040 0.000 1.917 109 A HA -0.081 4.240 4.320 0.000 0.000 0.219 109 A C 2.477 180.022 177.584 -0.066 0.000 1.182 109 A CA 2.160 54.163 52.037 -0.056 0.000 0.633 109 A CB -0.558 18.391 19.000 -0.085 0.000 0.819 109 A HN 0.414 nan 8.150 nan 0.000 0.448 110 M N -1.398 118.161 119.600 -0.069 0.000 2.255 110 M HA -0.234 4.246 4.480 0.000 0.000 0.259 110 M C 2.249 178.515 176.300 -0.056 0.000 1.071 110 M CA 2.037 57.294 55.300 -0.072 0.000 1.074 110 M CB -0.251 32.311 32.600 -0.064 0.000 1.384 110 M HN 0.549 nan 8.290 nan 0.000 0.415 111 R N 0.669 121.145 120.500 -0.040 0.000 2.075 111 R HA 0.052 4.392 4.340 0.000 0.000 0.226 111 R C 1.987 178.270 176.300 -0.028 0.000 1.114 111 R CA 1.731 57.814 56.100 -0.028 0.000 0.972 111 R CB -0.737 29.555 30.300 -0.015 0.000 0.869 111 R HN 0.217 nan 8.270 nan 0.000 0.437 112 A N 0.746 123.550 122.820 -0.027 0.000 2.024 112 A HA -0.116 4.204 4.320 0.000 0.000 0.220 112 A C 2.171 179.739 177.584 -0.025 0.000 1.164 112 A CA 1.896 53.922 52.037 -0.019 0.000 0.643 112 A CB -0.824 18.169 19.000 -0.012 0.000 0.806 112 A HN 0.331 nan 8.150 nan 0.000 0.451 113 V N -2.173 117.715 119.914 -0.043 0.000 2.300 113 V HA -0.086 4.034 4.120 0.000 0.000 0.241 113 V C 2.240 178.299 176.094 -0.058 0.000 1.034 113 V CA 1.298 63.569 62.300 -0.049 0.000 1.021 113 V CB -1.351 30.429 31.823 -0.072 0.000 0.662 113 V HN 0.410 nan 8.190 nan 0.000 0.458 114 L N 0.667 121.849 121.223 -0.070 0.000 2.189 114 L HA -0.214 4.127 4.340 0.000 0.000 0.214 114 L C 2.785 179.596 176.870 -0.099 0.000 1.097 114 L CA 2.412 57.199 54.840 -0.088 0.000 0.764 114 L CB -0.911 41.099 42.059 -0.082 0.000 0.900 114 L HN 0.589 nan 8.230 nan 0.000 0.436 115 E N 0.882 121.044 120.200 -0.064 0.000 2.047 115 E HA -0.177 4.173 4.350 0.000 0.000 0.191 115 E C 2.140 178.705 176.600 -0.059 0.000 0.987 115 E CA 1.791 58.161 56.400 -0.051 0.000 0.799 115 E CB 0.115 29.805 29.700 -0.016 0.000 0.752 115 E HN 0.424 nan 8.360 nan 0.000 0.449 116 V N -1.566 118.321 119.914 -0.045 0.000 2.951 116 V HA 0.208 4.328 4.120 0.000 0.000 0.255 116 V C 1.910 177.971 176.094 -0.056 0.000 1.088 116 V CA 1.078 63.357 62.300 -0.036 0.000 1.109 116 V CB -0.151 31.663 31.823 -0.016 0.000 0.724 116 V HN 0.285 nan 8.190 nan 0.000 0.471 117 A N 0.538 123.311 122.820 -0.079 0.000 2.291 117 A HA 0.500 4.820 4.320 0.000 0.000 0.220 117 A C 1.929 179.429 177.584 -0.140 0.000 1.262 117 A CA 0.651 52.634 52.037 -0.089 0.000 0.867 117 A CB -1.349 17.599 19.000 -0.085 0.000 0.888 117 A HN 1.688 nan 8.150 nan 0.000 0.487 118 G N -1.186 107.504 108.800 -0.183 0.000 2.203 118 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 118 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 118 G C 0.077 174.616 174.900 -0.602 0.000 1.012 118 G CA 0.404 45.317 45.100 -0.312 0.000 0.749 118 G HN 0.974 nan 8.290 nan 0.000 0.512 119 V N 0.963 120.592 119.914 -0.475 0.000 2.328 119 V HA 0.595 4.715 4.120 0.000 0.000 0.278 119 V C 0.400 176.289 176.094 -0.341 0.000 1.021 119 V CA -0.158 61.909 62.300 -0.389 0.000 0.838 119 V CB 1.020 32.731 31.823 -0.186 0.000 0.999 119 V HN 0.546 nan 8.190 nan 0.000 0.447 120 H N 1.458 120.513 119.070 -0.025 0.000 2.777 120 H HA 0.466 5.022 4.556 0.000 0.000 0.244 120 H C -0.150 175.167 175.328 -0.019 0.000 1.185 120 H CA -1.033 55.003 56.048 -0.020 0.000 0.945 120 H CB -0.208 29.545 29.762 -0.015 0.000 1.994 120 H HN 0.506 nan 8.280 nan 0.000 0.638 121 N N 1.241 120.026 118.700 0.142 0.000 2.732 121 N HA 0.277 5.017 4.740 0.000 0.000 0.230 121 N C -1.174 174.351 175.510 0.025 0.000 1.487 121 N CA 0.066 53.162 53.050 0.077 0.000 0.765 121 N CB 2.541 41.079 38.487 0.085 0.000 1.384 121 N HN 0.233 nan 8.380 nan 0.000 0.530 122 V N -1.854 118.063 119.914 0.005 0.000 3.147 122 V HA 0.707 4.827 4.120 0.000 0.000 0.306 122 V C -1.067 175.017 176.094 -0.018 0.000 1.209 122 V CA -0.884 61.401 62.300 -0.024 0.000 1.023 122 V CB 2.762 34.550 31.823 -0.059 0.000 1.059 122 V HN 0.059 nan 8.190 nan 0.000 0.435 123 L N 2.575 123.782 121.223 -0.025 0.000 2.362 123 L HA 1.021 5.361 4.340 0.000 0.000 0.275 123 L C -0.001 176.863 176.870 -0.011 0.000 0.998 123 L CA -0.509 54.334 54.840 0.006 0.000 0.820 123 L CB 1.753 43.837 42.059 0.042 0.000 1.270 123 L HN 1.198 nan 8.230 nan 0.000 0.415 124 A N 3.003 125.841 122.820 0.031 0.000 2.577 124 A HA 0.659 4.979 4.320 0.000 0.000 0.297 124 A C -1.584 176.067 177.584 0.110 0.000 1.060 124 A CA -0.853 51.216 52.037 0.054 0.000 0.697 124 A CB 1.792 20.760 19.000 -0.054 0.000 1.281 124 A HN 0.698 nan 8.150 nan 0.000 0.402 125 K N 0.612 121.134 120.400 0.203 0.000 2.270 125 K HA 0.823 5.143 4.320 0.000 0.000 0.255 125 K C -0.351 176.308 176.600 0.098 0.000 0.936 125 K CA -0.276 56.114 56.287 0.172 0.000 0.809 125 K CB 2.377 35.025 32.500 0.247 0.000 1.131 125 K HN 1.125 nan 8.250 nan 0.000 0.427 126 A N 3.668 126.509 122.820 0.034 0.000 2.838 126 A HA 0.308 4.628 4.320 0.000 0.000 0.337 126 A C -1.077 176.487 177.584 -0.034 0.000 1.383 126 A CA -0.798 51.196 52.037 -0.071 0.000 0.985 126 A CB -0.712 18.253 19.000 -0.058 0.000 1.157 126 A HN 0.728 nan 8.150 nan 0.000 0.497 127 Y N -0.227 120.091 120.300 0.030 0.000 2.320 127 Y HA 0.656 5.206 4.550 0.000 0.000 0.324 127 Y C 0.642 176.549 175.900 0.012 0.000 1.190 127 Y CA -0.734 57.375 58.100 0.015 0.000 1.215 127 Y CB 0.929 39.394 38.460 0.008 0.000 1.221 127 Y HN 1.231 nan 8.280 nan 0.000 0.486 128 G N 1.678 110.595 108.800 0.194 0.000 3.436 128 G HA2 0.069 4.029 3.960 0.000 0.000 0.685 128 G HA3 0.069 4.029 3.960 0.000 0.000 0.685 128 G C -0.158 174.763 174.900 0.035 0.000 1.039 128 G CA -0.359 44.813 45.100 0.121 0.000 0.879 128 G HN 1.934 nan 8.290 nan 0.000 0.478 129 S N 1.021 116.741 115.700 0.034 0.000 3.292 129 S HA -0.187 4.283 4.470 0.000 0.000 0.360 129 S C 1.101 175.697 174.600 -0.007 0.000 0.930 129 S CA 1.644 59.851 58.200 0.012 0.000 1.317 129 S CB -1.112 62.094 63.200 0.011 0.000 0.920 129 S HN 2.043 nan 8.310 nan 0.000 0.540 130 T N 3.935 118.485 114.554 -0.005 0.000 4.578 130 T HA 0.124 4.474 4.350 0.000 0.000 0.236 130 T C 0.207 174.890 174.700 -0.028 0.000 1.038 130 T CA 0.091 62.178 62.100 -0.022 0.000 1.067 130 T CB -0.786 68.076 68.868 -0.010 0.000 1.390 130 T HN 0.685 nan 8.240 nan 0.000 1.076 131 N N 3.219 121.896 118.700 -0.037 0.000 2.419 131 N HA 0.225 4.965 4.740 0.000 0.000 0.264 131 N C -1.003 174.465 175.510 -0.070 0.000 1.031 131 N CA -2.302 50.723 53.050 -0.043 0.000 0.951 131 N CB 1.411 39.877 38.487 -0.035 0.000 1.101 131 N HN 0.008 nan 8.380 nan 0.000 0.488 132 P HA -0.209 nan 4.420 nan 0.000 0.217 132 P C 1.306 178.529 177.300 -0.128 0.000 1.148 132 P CA 1.259 64.310 63.100 -0.082 0.000 0.834 132 P CB 0.402 32.073 31.700 -0.049 0.000 0.783 133 I N -0.756 119.733 120.570 -0.136 0.000 2.439 133 I HA -0.113 4.057 4.170 0.000 0.000 0.251 133 I C 1.819 177.805 176.117 -0.219 0.000 1.139 133 I CA 1.023 62.208 61.300 -0.192 0.000 1.438 133 I CB -0.119 37.760 38.000 -0.201 0.000 1.085 133 I HN -0.065 nan 8.210 nan 0.000 0.427 134 N N -0.795 117.804 118.700 -0.169 0.000 2.294 134 N HA 0.041 4.781 4.740 0.000 0.000 0.186 134 N C 1.745 177.125 175.510 -0.216 0.000 1.107 134 N CA 0.440 53.380 53.050 -0.182 0.000 0.884 134 N CB 0.562 39.029 38.487 -0.033 0.000 1.030 134 N HN 0.086 nan 8.380 nan 0.000 0.482 135 V N 2.031 121.836 119.914 -0.181 0.000 2.231 135 V HA -0.242 3.878 4.120 0.000 0.000 0.248 135 V C 2.634 178.591 176.094 -0.227 0.000 1.054 135 V CA 2.049 64.249 62.300 -0.167 0.000 1.015 135 V CB -0.741 31.006 31.823 -0.126 0.000 0.638 135 V HN 0.167 nan 8.190 nan 0.000 0.444 136 V N -0.239 119.499 119.914 -0.294 0.000 2.261 136 V HA -0.291 3.829 4.120 0.000 0.000 0.246 136 V C 2.469 178.283 176.094 -0.467 0.000 1.047 136 V CA 2.433 64.516 62.300 -0.362 0.000 1.015 136 V CB -1.154 30.402 31.823 -0.444 0.000 0.642 136 V HN 0.455 nan 8.190 nan 0.000 0.446 137 R N 1.797 121.900 120.500 -0.662 0.000 2.133 137 R HA -0.165 4.175 4.340 0.000 0.000 0.247 137 R C 2.156 178.180 176.300 -0.461 0.000 1.151 137 R CA 2.216 57.907 56.100 -0.681 0.000 0.971 137 R CB -1.102 28.715 30.300 -0.805 0.000 0.866 137 R HN 0.641 nan 8.270 nan 0.000 0.447 138 A N -1.272 121.342 122.820 -0.344 0.000 1.897 138 A HA -0.071 4.249 4.320 0.000 0.000 0.215 138 A C 2.217 179.708 177.584 -0.156 0.000 1.181 138 A CA 1.797 53.723 52.037 -0.185 0.000 0.620 138 A CB -0.822 18.100 19.000 -0.130 0.000 0.821 138 A HN 0.460 nan 8.150 nan 0.000 0.443 139 T N 0.320 114.767 114.554 -0.180 0.000 2.737 139 T HA -0.057 4.293 4.350 0.000 0.000 0.265 139 T C 1.827 176.447 174.700 -0.134 0.000 1.038 139 T CA 1.450 63.462 62.100 -0.147 0.000 1.144 139 T CB -0.337 68.442 68.868 -0.148 0.000 0.866 139 T HN 0.383 nan 8.240 nan 0.000 0.434 140 I N 1.024 121.498 120.570 -0.161 0.000 2.163 140 I HA -0.148 4.022 4.170 0.000 0.000 0.240 140 I C 2.009 178.076 176.117 -0.084 0.000 1.081 140 I CA 1.464 62.693 61.300 -0.118 0.000 1.353 140 I CB -0.405 37.520 38.000 -0.125 0.000 1.054 140 I HN 0.167 nan 8.210 nan 0.000 0.407 141 D N 0.441 120.784 120.400 -0.094 0.000 2.384 141 D HA -0.100 4.540 4.640 0.000 0.000 0.222 141 D C 1.692 177.978 176.300 -0.024 0.000 0.976 141 D CA 0.990 54.966 54.000 -0.041 0.000 0.915 141 D CB 0.006 40.793 40.800 -0.022 0.000 0.896 141 D HN 0.413 nan 8.370 nan 0.000 0.523 142 G N -0.683 108.090 108.800 -0.046 0.000 3.079 142 G HA2 0.018 3.978 3.960 0.000 0.000 0.233 142 G HA3 0.018 3.978 3.960 0.000 0.000 0.233 142 G C 0.872 175.743 174.900 -0.047 0.000 1.062 142 G CA -0.243 44.837 45.100 -0.033 0.000 0.809 142 G HN 0.178 nan 8.290 nan 0.000 0.535 143 L N 1.217 122.403 121.223 -0.063 0.000 2.653 143 L HA 0.368 4.708 4.340 0.000 0.000 0.232 143 L C 1.556 178.390 176.870 -0.060 0.000 1.169 143 L CA 0.576 55.370 54.840 -0.076 0.000 0.951 143 L CB 0.119 42.126 42.059 -0.086 0.000 1.181 143 L HN 0.289 nan 8.230 nan 0.000 0.460 144 E N -2.294 117.884 120.200 -0.036 0.000 2.633 144 E HA 0.015 4.365 4.350 0.000 0.000 0.222 144 E C 0.549 177.150 176.600 0.003 0.000 0.899 144 E CA 0.073 56.461 56.400 -0.021 0.000 1.292 144 E CB -0.343 29.350 29.700 -0.012 0.000 1.257 144 E HN 0.342 nan 8.360 nan 0.000 0.626 145 N N 1.764 120.473 118.700 0.015 0.000 2.364 145 N HA -0.057 4.683 4.740 0.000 0.000 0.183 145 N C 1.561 177.124 175.510 0.088 0.000 1.022 145 N CA 1.130 54.207 53.050 0.044 0.000 0.883 145 N CB -0.269 38.247 38.487 0.049 0.000 0.965 145 N HN 0.431 nan 8.380 nan 0.000 0.438 146 M N 1.372 121.025 119.600 0.089 0.000 1.703 146 M HA 0.131 4.611 4.480 0.000 0.000 0.141 146 M C -0.313 176.061 176.300 0.124 0.000 1.136 146 M CA 0.243 55.647 55.300 0.173 0.000 0.771 146 M CB -0.925 31.558 32.600 -0.196 0.000 0.942 146 M HN 0.096 nan 8.290 nan 0.000 0.416 147 N N -1.863 116.914 118.700 0.129 0.000 3.340 147 N HA 0.320 5.060 4.740 0.000 0.000 0.234 147 N C -1.410 174.138 175.510 0.062 0.000 1.196 147 N CA -0.231 52.867 53.050 0.080 0.000 0.958 147 N CB 0.016 38.557 38.487 0.090 0.000 1.608 147 N HN 0.913 nan 8.380 nan 0.000 0.515 148 S N -0.120 115.597 115.700 0.028 0.000 2.580 148 S HA 0.297 4.767 4.470 0.000 0.000 0.266 148 S C -1.379 173.243 174.600 0.037 0.000 1.354 148 S CA -0.458 57.753 58.200 0.019 0.000 1.008 148 S CB 0.736 63.941 63.200 0.008 0.000 0.898 148 S HN 0.627 nan 8.310 nan 0.000 0.555 149 P HA -0.161 nan 4.420 nan 0.000 0.217 149 P C 1.323 178.638 177.300 0.025 0.000 1.150 149 P CA 1.338 64.458 63.100 0.034 0.000 0.832 149 P CB -0.088 31.627 31.700 0.026 0.000 0.787 150 E N -0.529 119.682 120.200 0.018 0.000 2.208 150 E HA -0.116 4.234 4.350 0.000 0.000 0.193 150 E C 2.039 178.648 176.600 0.015 0.000 0.988 150 E CA 0.663 57.071 56.400 0.014 0.000 0.828 150 E CB -1.056 28.650 29.700 0.010 0.000 0.763 150 E HN 0.148 nan 8.360 nan 0.000 0.478 151 M N 1.280 120.891 119.600 0.019 0.000 2.082 151 M HA -0.140 4.340 4.480 0.000 0.000 0.258 151 M C 2.354 178.666 176.300 0.020 0.000 1.069 151 M CA 1.266 56.578 55.300 0.020 0.000 1.102 151 M CB -0.380 32.236 32.600 0.027 0.000 1.336 151 M HN 0.052 nan 8.290 nan 0.000 0.404 152 V N 0.045 119.973 119.914 0.024 0.000 2.307 152 V HA -0.212 3.908 4.120 0.000 0.000 0.245 152 V C 2.631 178.732 176.094 0.013 0.000 1.045 152 V CA 1.722 64.033 62.300 0.018 0.000 1.024 152 V CB -1.692 30.143 31.823 0.019 0.000 0.651 152 V HN 0.536 nan 8.190 nan 0.000 0.449 153 A N 0.236 123.064 122.820 0.013 0.000 1.948 153 A HA -0.194 4.126 4.320 0.000 0.000 0.220 153 A C 2.393 179.982 177.584 0.009 0.000 1.177 153 A CA 2.451 54.494 52.037 0.010 0.000 0.636 153 A CB -0.787 18.219 19.000 0.010 0.000 0.815 153 A HN 0.604 nan 8.150 nan 0.000 0.449 154 A N 0.157 122.982 122.820 0.009 0.000 1.825 154 A HA -0.137 4.183 4.320 0.000 0.000 0.214 154 A C 2.047 179.636 177.584 0.007 0.000 1.206 154 A CA 1.874 53.916 52.037 0.008 0.000 0.609 154 A CB -0.666 18.339 19.000 0.009 0.000 0.851 154 A HN 0.530 nan 8.150 nan 0.000 0.445 155 K N -0.227 120.178 120.400 0.008 0.000 2.015 155 K HA -0.141 4.179 4.320 0.000 0.000 0.216 155 K C 0.497 177.100 176.600 0.005 0.000 1.052 155 K CA 1.128 57.419 56.287 0.007 0.000 0.937 155 K CB -0.419 32.086 32.500 0.008 0.000 0.719 155 K HN 0.179 nan 8.250 nan 0.000 0.446 156 R N 1.075 121.579 120.500 0.005 0.000 2.481 156 R HA -0.075 4.265 4.340 0.000 0.000 0.291 156 R C 1.203 177.505 176.300 0.004 0.000 0.934 156 R CA 1.335 57.438 56.100 0.004 0.000 1.116 156 R CB -0.588 29.714 30.300 0.004 0.000 0.895 156 R HN 0.734 nan 8.270 nan 0.000 0.410 157 G N 1.619 110.421 108.800 0.003 0.000 4.492 157 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 157 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 157 G C -0.194 174.707 174.900 0.003 0.000 1.702 157 G CA 0.368 45.470 45.100 0.003 0.000 1.266 157 G HN 0.712 nan 8.290 nan 0.000 0.643 158 K N 0.000 120.402 120.400 0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.289 56.287 0.003 0.000 0.838 158 K CB 0.000 32.502 32.500 0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543