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 1wob_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.249 176.300 -0.086 0.000 0.893 3 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 3 R CB 0.000 30.302 30.300 0.004 0.000 0.687 4 K N 3.943 124.342 120.400 -0.001 0.000 2.349 4 K HA 0.148 4.467 4.320 -0.001 0.000 0.288 4 K C -0.648 176.035 176.600 0.138 0.000 1.058 4 K CA -0.284 56.013 56.287 0.017 0.000 0.953 4 K CB 0.383 32.933 32.500 0.084 0.000 0.997 4 K HN 0.303 nan 8.250 nan 0.000 0.477 5 Y N 3.006 123.331 120.300 0.040 0.000 2.578 5 Y HA 0.023 4.572 4.550 -0.002 0.000 0.339 5 Y C -0.097 175.848 175.900 0.075 0.000 1.231 5 Y CA -0.014 58.097 58.100 0.018 0.000 1.461 5 Y CB 0.223 38.645 38.460 -0.062 0.000 1.323 5 Y HN 0.424 nan 8.280 nan 0.000 0.590 6 F N 2.334 122.321 119.950 0.062 0.000 2.539 6 F HA 0.564 5.090 4.527 -0.002 0.000 0.328 6 F C -1.392 174.362 175.800 -0.076 0.000 1.148 6 F CA -0.953 57.044 58.000 -0.004 0.000 0.940 6 F CB 0.928 39.948 39.000 0.034 0.000 1.194 6 F HN 0.077 nan 8.300 nan 0.000 0.438 7 V N 5.857 125.662 119.914 -0.181 0.000 2.378 7 V HA 0.799 4.918 4.120 -0.001 0.000 0.288 7 V C -0.197 175.893 176.094 -0.006 0.000 1.016 7 V CA -0.586 61.709 62.300 -0.008 0.000 0.840 7 V CB 1.083 32.867 31.823 -0.064 0.000 0.994 7 V HN 0.898 nan 8.190 nan 0.000 0.431 8 A N 3.986 126.949 122.820 0.237 0.000 2.340 8 A HA 0.956 5.275 4.320 -0.001 0.000 0.331 8 A C -0.036 177.724 177.584 0.294 0.000 1.140 8 A CA -0.461 51.733 52.037 0.262 0.000 0.801 8 A CB 1.630 20.915 19.000 0.475 0.000 1.234 8 A HN 1.273 nan 8.150 nan 0.000 0.469 9 A N 1.977 124.880 122.820 0.139 0.000 2.277 9 A HA 0.556 4.875 4.320 -0.001 0.000 0.318 9 A C -0.320 177.264 177.584 0.001 0.000 1.339 9 A CA -0.590 51.375 52.037 -0.120 0.000 0.875 9 A CB -0.077 18.581 19.000 -0.569 0.000 1.158 9 A HN 0.731 nan 8.150 nan 0.000 0.514 10 N N 2.994 121.750 118.700 0.093 0.000 2.645 10 N HA 0.128 4.867 4.740 -0.001 0.000 0.233 10 N C 0.165 175.796 175.510 0.201 0.000 1.058 10 N CA -0.671 52.442 53.050 0.105 0.000 0.942 10 N CB 0.041 38.543 38.487 0.025 0.000 1.210 10 N HN 0.675 nan 8.380 nan 0.000 0.512 11 W N 3.122 124.451 121.300 0.049 0.000 2.538 11 W HA 0.039 4.697 4.660 -0.002 0.000 0.254 11 W C 1.086 177.605 176.519 0.000 0.000 1.249 11 W CA -0.154 57.199 57.345 0.014 0.000 1.253 11 W CB -0.700 28.780 29.460 0.035 0.000 1.130 11 W HN 0.511 nan 8.180 nan 0.000 0.618 12 K N -1.354 119.156 120.400 0.184 0.000 2.128 12 K HA -0.355 3.964 4.320 -0.001 0.000 0.209 12 K C 0.329 176.975 176.600 0.077 0.000 1.577 12 K CA 1.349 57.664 56.287 0.046 0.000 0.659 12 K CB -1.605 30.887 32.500 -0.014 0.000 0.684 12 K HN 0.029 nan 8.250 nan 0.000 0.906 13 C N 3.431 122.744 119.300 0.022 0.000 2.861 13 C HA 0.263 4.723 4.460 -0.001 0.000 0.542 13 C C -0.670 174.336 174.990 0.027 0.000 1.074 13 C CA -0.331 58.699 59.018 0.018 0.000 1.232 13 C CB -2.282 25.446 27.740 -0.019 0.000 1.433 13 C HN 0.333 nan 8.230 nan 0.000 0.606 14 N N 1.199 119.939 118.700 0.067 0.000 2.416 14 N HA 0.719 5.458 4.740 -0.001 0.000 0.276 14 N C -0.489 175.039 175.510 0.031 0.000 1.261 14 N CA 0.376 53.436 53.050 0.017 0.000 0.790 14 N CB 2.129 40.592 38.487 -0.041 0.000 1.554 14 N HN 0.751 nan 8.380 nan 0.000 0.481 15 G N -0.039 108.738 108.800 -0.039 0.000 2.525 15 G HA2 0.116 4.075 3.960 -0.001 0.000 0.685 15 G HA3 0.116 4.075 3.960 -0.001 0.000 0.685 15 G C -0.918 173.991 174.900 0.016 0.000 1.285 15 G CA -0.514 44.526 45.100 -0.100 0.000 0.849 15 G HN 0.770 nan 8.290 nan 0.000 0.653 16 T N -0.737 113.733 114.554 -0.140 0.000 2.896 16 T HA 0.670 5.019 4.350 -0.001 0.000 0.297 16 T C 1.632 176.198 174.700 -0.224 0.000 1.108 16 T CA -0.271 61.771 62.100 -0.096 0.000 1.004 16 T CB 1.743 70.563 68.868 -0.080 0.000 1.159 16 T HN 0.870 nan 8.240 nan 0.000 0.499 17 L N 0.348 121.438 121.223 -0.222 0.000 2.051 17 L HA -0.147 4.192 4.340 -0.001 0.000 0.214 17 L C 2.808 179.624 176.870 -0.091 0.000 1.076 17 L CA 1.512 56.156 54.840 -0.326 0.000 0.758 17 L CB -0.509 41.306 42.059 -0.407 0.000 0.890 17 L HN 0.703 nan 8.230 nan 0.000 0.433 18 E N -0.038 120.103 120.200 -0.098 0.000 2.047 18 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 18 E C 2.441 178.975 176.600 -0.109 0.000 0.987 18 E CA 1.575 57.932 56.400 -0.072 0.000 0.799 18 E CB -0.291 29.367 29.700 -0.070 0.000 0.752 18 E HN 0.562 nan 8.360 nan 0.000 0.449 19 S N 0.751 116.357 115.700 -0.157 0.000 2.382 19 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 19 S C 2.233 176.656 174.600 -0.295 0.000 1.027 19 S CA 0.991 59.060 58.200 -0.218 0.000 0.991 19 S CB -0.587 62.465 63.200 -0.247 0.000 0.823 19 S HN 0.178 nan 8.310 nan 0.000 0.469 20 I N 1.846 122.240 120.570 -0.294 0.000 2.252 20 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 20 I C 2.810 178.801 176.117 -0.210 0.000 1.102 20 I CA 1.489 62.599 61.300 -0.317 0.000 1.385 20 I CB -0.347 37.543 38.000 -0.183 0.000 1.064 20 I HN 0.326 nan 8.210 nan 0.000 0.414 21 K N 0.662 121.002 120.400 -0.100 0.000 2.063 21 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 21 K C 2.365 178.879 176.600 -0.143 0.000 1.048 21 K CA 2.011 58.233 56.287 -0.108 0.000 0.928 21 K CB -0.129 32.361 32.500 -0.017 0.000 0.713 21 K HN 0.158 nan 8.250 nan 0.000 0.442 22 S N 0.200 115.809 115.700 -0.152 0.000 2.368 22 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 22 S C 1.896 176.363 174.600 -0.221 0.000 1.029 22 S CA 0.947 59.054 58.200 -0.155 0.000 0.988 22 S CB -0.265 62.851 63.200 -0.139 0.000 0.838 22 S HN 0.341 nan 8.310 nan 0.000 0.462 23 L N 2.055 123.077 121.223 -0.336 0.000 2.027 23 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 23 L C 2.820 179.264 176.870 -0.710 0.000 1.074 23 L CA 2.693 57.204 54.840 -0.548 0.000 0.745 23 L CB -1.515 40.125 42.059 -0.698 0.000 0.898 23 L HN 0.619 nan 8.230 nan 0.000 0.433 24 T N -3.417 110.847 114.554 -0.483 0.000 2.849 24 T HA -0.208 4.141 4.350 -0.001 0.000 0.270 24 T C 1.809 176.401 174.700 -0.180 0.000 1.066 24 T CA 1.605 63.502 62.100 -0.337 0.000 1.130 24 T CB -0.790 67.958 68.868 -0.200 0.000 0.864 24 T HN 0.353 nan 8.240 nan 0.000 0.481 25 N N 1.110 119.716 118.700 -0.157 0.000 2.084 25 N HA -0.073 4.666 4.740 -0.001 0.000 0.190 25 N C 2.114 177.633 175.510 0.014 0.000 1.030 25 N CA 1.648 54.662 53.050 -0.060 0.000 0.849 25 N CB -0.384 38.063 38.487 -0.066 0.000 1.012 25 N HN 0.411 nan 8.380 nan 0.000 0.423 26 S N -0.182 115.515 115.700 -0.004 0.000 2.348 26 S HA -0.079 4.390 4.470 -0.001 0.000 0.221 26 S C 1.600 176.401 174.600 0.334 0.000 1.033 26 S CA 0.815 59.093 58.200 0.131 0.000 1.010 26 S CB -0.482 62.792 63.200 0.124 0.000 0.891 26 S HN 0.276 nan 8.310 nan 0.000 0.442 27 F N 2.694 122.709 119.950 0.109 0.000 2.091 27 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 27 F C 2.291 178.278 175.800 0.311 0.000 1.103 27 F CA 0.600 58.704 58.000 0.174 0.000 1.228 27 F CB -1.552 37.364 39.000 -0.139 0.000 0.984 27 F HN 0.203 nan 8.300 nan 0.000 0.477 28 N N 0.577 119.494 118.700 0.361 0.000 2.272 28 N HA -0.170 4.569 4.740 -0.001 0.000 0.185 28 N C 1.424 177.107 175.510 0.288 0.000 1.014 28 N CA 0.856 54.124 53.050 0.363 0.000 0.870 28 N CB -0.593 38.000 38.487 0.176 0.000 0.975 28 N HN 0.349 nan 8.380 nan 0.000 0.433 29 N N 0.804 119.649 118.700 0.241 0.000 2.309 29 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 29 N C 0.557 176.177 175.510 0.182 0.000 1.018 29 N CA 0.066 53.219 53.050 0.172 0.000 0.876 29 N CB -0.170 38.401 38.487 0.141 0.000 0.972 29 N HN 0.222 nan 8.380 nan 0.000 0.434 30 L N 1.966 123.351 121.223 0.269 0.000 2.455 30 L HA 0.083 4.422 4.340 -0.001 0.000 0.272 30 L C -0.282 176.714 176.870 0.211 0.000 1.174 30 L CA -0.076 54.914 54.840 0.250 0.000 0.869 30 L CB 0.372 42.621 42.059 0.317 0.000 1.130 30 L HN -0.093 nan 8.230 nan 0.000 0.474 31 D N 4.960 125.442 120.400 0.136 0.000 2.373 31 D HA 0.458 5.097 4.640 -0.001 0.000 0.227 31 D C -1.120 175.233 176.300 0.088 0.000 1.091 31 D CA -0.018 54.003 54.000 0.035 0.000 0.840 31 D CB 0.241 41.052 40.800 0.018 0.000 1.060 31 D HN 0.311 nan 8.370 nan 0.000 0.502 32 F N 1.032 120.929 119.950 -0.089 0.000 2.645 32 F HA 0.450 4.976 4.527 -0.002 0.000 0.310 32 F C -1.101 174.631 175.800 -0.114 0.000 1.102 32 F CA -1.284 56.653 58.000 -0.105 0.000 0.952 32 F CB 1.146 40.059 39.000 -0.145 0.000 1.326 32 F HN -0.025 nan 8.300 nan 0.000 0.456 33 D N 4.092 124.538 120.400 0.076 0.000 2.380 33 D HA 0.296 4.935 4.640 -0.001 0.000 0.230 33 D C -1.602 174.761 176.300 0.104 0.000 1.154 33 D CA -2.480 51.514 54.000 -0.011 0.000 0.859 33 D CB 1.700 42.510 40.800 0.016 0.000 1.045 33 D HN 0.369 nan 8.370 nan 0.000 0.495 34 P HA -0.152 nan 4.420 nan 0.000 0.222 34 P C 1.092 178.437 177.300 0.074 0.000 1.147 34 P CA 0.719 63.878 63.100 0.098 0.000 0.790 34 P CB 0.198 31.877 31.700 -0.036 0.000 0.780 35 S N -0.652 115.069 115.700 0.036 0.000 2.481 35 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 35 S C 1.734 176.359 174.600 0.041 0.000 0.996 35 S CA 0.517 58.737 58.200 0.034 0.000 0.942 35 S CB -0.587 62.622 63.200 0.015 0.000 0.768 35 S HN 0.226 nan 8.310 nan 0.000 0.520 36 K N -0.370 120.060 120.400 0.051 0.000 2.365 36 K HA 0.400 4.719 4.320 -0.001 0.000 0.195 36 K C -0.421 176.204 176.600 0.041 0.000 1.079 36 K CA -0.008 56.301 56.287 0.037 0.000 0.979 36 K CB 0.315 32.834 32.500 0.032 0.000 0.929 36 K HN 0.318 nan 8.250 nan 0.000 0.523 37 L N 1.275 122.538 121.223 0.065 0.000 2.464 37 L HA 0.363 4.702 4.340 -0.001 0.000 0.266 37 L C -2.050 174.806 176.870 -0.022 0.000 0.965 37 L CA -0.529 54.320 54.840 0.015 0.000 0.833 37 L CB 2.058 44.079 42.059 -0.063 0.000 1.296 37 L HN -0.133 nan 8.230 nan 0.000 0.405 38 D N 4.161 124.516 120.400 -0.075 0.000 2.317 38 D HA 0.442 5.081 4.640 -0.001 0.000 0.234 38 D C -0.857 175.165 176.300 -0.464 0.000 1.112 38 D CA 0.166 54.046 54.000 -0.200 0.000 0.840 38 D CB 2.043 42.746 40.800 -0.160 0.000 1.078 38 D HN 0.283 nan 8.370 nan 0.000 0.486 39 V N 3.198 122.877 119.914 -0.393 0.000 2.407 39 V HA 0.355 4.475 4.120 -0.001 0.000 0.291 39 V C 0.117 176.056 176.094 -0.260 0.000 1.018 39 V CA -0.763 61.306 62.300 -0.385 0.000 0.842 39 V CB 1.913 33.459 31.823 -0.461 0.000 0.996 39 V HN 0.219 nan 8.190 nan 0.000 0.426 40 V N 5.324 125.015 119.914 -0.371 0.000 2.604 40 V HA 0.591 4.710 4.120 -0.001 0.000 0.305 40 V C -0.295 175.609 176.094 -0.318 0.000 1.043 40 V CA -0.726 61.332 62.300 -0.403 0.000 0.888 40 V CB 2.220 33.601 31.823 -0.736 0.000 0.995 40 V HN 0.567 nan 8.190 nan 0.000 0.429 41 V N 4.283 123.933 119.914 -0.440 0.000 2.459 41 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 41 V C -0.937 174.738 176.094 -0.698 0.000 1.029 41 V CA -0.388 61.579 62.300 -0.555 0.000 0.874 41 V CB 1.584 33.027 31.823 -0.633 0.000 0.985 41 V HN 0.713 nan 8.190 nan 0.000 0.438 42 F N 6.867 126.570 119.950 -0.412 0.000 2.311 42 F HA 0.478 5.004 4.527 -0.002 0.000 0.371 42 F C -1.948 173.746 175.800 -0.177 0.000 1.083 42 F CA -2.154 55.734 58.000 -0.186 0.000 1.113 42 F CB 1.438 40.397 39.000 -0.069 0.000 1.349 42 F HN 0.335 nan 8.300 nan 0.000 0.470 43 P HA 0.242 nan 4.420 nan 0.000 0.284 43 P C -0.358 177.134 177.300 0.320 0.000 1.292 43 P CA -0.355 62.913 63.100 0.279 0.000 0.800 43 P CB 1.630 33.493 31.700 0.273 0.000 1.188 44 V N 1.002 121.135 119.914 0.364 0.000 2.715 44 V HA -0.051 4.069 4.120 -0.001 0.000 0.299 44 V C 2.311 178.502 176.094 0.162 0.000 1.054 44 V CA 0.915 63.324 62.300 0.180 0.000 1.077 44 V CB 0.188 32.029 31.823 0.030 0.000 0.972 44 V HN 0.801 nan 8.190 nan 0.000 0.484 45 S N 4.258 120.012 115.700 0.089 0.000 2.381 45 S HA -0.224 4.246 4.470 -0.001 0.000 0.230 45 S C 1.677 176.338 174.600 0.103 0.000 1.052 45 S CA 1.900 60.152 58.200 0.087 0.000 1.068 45 S CB -0.998 62.211 63.200 0.015 0.000 0.918 45 S HN 1.149 nan 8.310 nan 0.000 0.448 46 V N -0.948 118.971 119.914 0.007 0.000 3.078 46 V HA 0.017 4.136 4.120 -0.001 0.000 0.265 46 V C 1.824 177.984 176.094 0.110 0.000 1.122 46 V CA 1.739 64.039 62.300 0.001 0.000 1.141 46 V CB -1.574 30.183 31.823 -0.110 0.000 0.735 46 V HN 0.669 nan 8.190 nan 0.000 0.498 47 H N -2.692 116.467 119.070 0.147 0.000 2.622 47 H HA 0.167 4.723 4.556 -0.001 0.000 0.269 47 H C 1.775 177.227 175.328 0.206 0.000 0.977 47 H CA 0.470 56.626 56.048 0.179 0.000 1.179 47 H CB 0.271 30.156 29.762 0.206 0.000 1.458 47 H HN 0.471 nan 8.280 nan 0.000 0.531 48 Y N 2.213 122.639 120.300 0.209 0.000 2.040 48 Y HA -0.385 4.165 4.550 -0.001 0.000 0.275 48 Y C 2.343 178.309 175.900 0.111 0.000 1.171 48 Y CA 2.103 60.278 58.100 0.126 0.000 1.123 48 Y CB -0.330 38.179 38.460 0.080 0.000 0.963 48 Y HN 0.199 nan 8.280 nan 0.000 0.493 49 D N -1.359 119.156 120.400 0.192 0.000 2.106 49 D HA -0.292 4.348 4.640 -0.001 0.000 0.191 49 D C 2.090 178.409 176.300 0.032 0.000 0.997 49 D CA 1.996 56.051 54.000 0.092 0.000 0.834 49 D CB -0.420 40.479 40.800 0.166 0.000 0.956 49 D HN 0.542 nan 8.370 nan 0.000 0.448 50 H N 0.114 119.190 119.070 0.010 0.000 2.319 50 H HA -0.111 4.444 4.556 -0.001 0.000 0.297 50 H C 1.925 177.218 175.328 -0.059 0.000 1.097 50 H CA 2.733 58.773 56.048 -0.013 0.000 1.285 50 H CB -0.432 29.336 29.762 0.010 0.000 1.368 50 H HN 0.040 nan 8.280 nan 0.000 0.495 51 T N 0.101 114.603 114.554 -0.087 0.000 2.737 51 T HA -0.154 4.195 4.350 -0.001 0.000 0.265 51 T C 2.064 176.606 174.700 -0.264 0.000 1.038 51 T CA 1.507 63.501 62.100 -0.178 0.000 1.144 51 T CB -0.260 68.553 68.868 -0.092 0.000 0.866 51 T HN 0.192 nan 8.240 nan 0.000 0.434 52 R N 1.642 121.927 120.500 -0.359 0.000 2.105 52 R HA -0.013 4.326 4.340 -0.001 0.000 0.239 52 R C 2.079 178.269 176.300 -0.183 0.000 1.135 52 R CA 1.579 57.471 56.100 -0.347 0.000 0.967 52 R CB -0.292 29.707 30.300 -0.502 0.000 0.861 52 R HN 0.355 nan 8.270 nan 0.000 0.442 53 K N -0.403 119.903 120.400 -0.157 0.000 2.155 53 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 53 K C 1.958 178.485 176.600 -0.123 0.000 1.052 53 K CA 1.217 57.441 56.287 -0.105 0.000 0.948 53 K CB -0.028 32.428 32.500 -0.074 0.000 0.728 53 K HN 0.197 nan 8.250 nan 0.000 0.448 54 L N 0.871 121.978 121.223 -0.193 0.000 2.179 54 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 54 L C 0.933 177.727 176.870 -0.127 0.000 1.096 54 L CA 0.301 55.028 54.840 -0.187 0.000 0.779 54 L CB -0.097 41.783 42.059 -0.298 0.000 0.922 54 L HN 0.096 nan 8.230 nan 0.000 0.443 55 L N 0.175 121.320 121.223 -0.130 0.000 2.371 55 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 55 L C 0.298 177.193 176.870 0.041 0.000 1.124 55 L CA -0.129 54.658 54.840 -0.089 0.000 0.816 55 L CB 0.945 42.908 42.059 -0.159 0.000 1.129 55 L HN 0.138 nan 8.230 nan 0.000 0.448 56 Q N 0.765 120.674 119.800 0.182 0.000 2.368 56 Q HA 0.097 4.436 4.340 -0.001 0.000 0.237 56 Q C 1.160 177.271 176.000 0.184 0.000 0.987 56 Q CA -0.327 55.578 55.803 0.171 0.000 0.896 56 Q CB 1.291 30.132 28.738 0.171 0.000 1.241 56 Q HN 0.678 nan 8.270 nan 0.000 0.485 57 S N 1.510 117.254 115.700 0.072 0.000 2.400 57 S HA -0.282 4.187 4.470 -0.001 0.000 0.234 57 S C 1.463 176.076 174.600 0.021 0.000 1.049 57 S CA 2.074 60.298 58.200 0.041 0.000 1.039 57 S CB -0.268 62.933 63.200 0.002 0.000 0.856 57 S HN 0.635 nan 8.310 nan 0.000 0.465 58 K N 0.370 120.723 120.400 -0.079 0.000 2.442 58 K HA -0.072 4.247 4.320 -0.001 0.000 0.199 58 K C -0.280 176.217 176.600 -0.172 0.000 1.044 58 K CA 0.802 56.922 56.287 -0.278 0.000 0.941 58 K CB -0.372 31.670 32.500 -0.762 0.000 0.759 58 K HN 0.281 nan 8.250 nan 0.000 0.472 59 F N 1.843 121.839 119.950 0.077 0.000 2.415 59 F HA 0.257 4.783 4.527 -0.001 0.000 0.348 59 F C 0.303 176.111 175.800 0.014 0.000 1.119 59 F CA -0.863 57.196 58.000 0.098 0.000 1.069 59 F CB 1.798 40.849 39.000 0.085 0.000 1.124 59 F HN -0.157 nan 8.300 nan 0.000 0.472 60 S N 1.190 116.978 115.700 0.147 0.000 2.610 60 S HA 0.636 5.105 4.470 -0.001 0.000 0.273 60 S C -0.035 174.551 174.600 -0.023 0.000 1.274 60 S CA -0.684 57.576 58.200 0.101 0.000 1.023 60 S CB 1.139 64.436 63.200 0.162 0.000 0.962 60 S HN 0.693 nan 8.310 nan 0.000 0.523 61 T N -0.741 113.818 114.554 0.008 0.000 2.906 61 T HA 0.883 5.232 4.350 -0.001 0.000 0.295 61 T C -0.105 174.614 174.700 0.032 0.000 1.061 61 T CA -0.806 61.229 62.100 -0.108 0.000 1.000 61 T CB 1.901 70.692 68.868 -0.128 0.000 1.103 61 T HN 0.757 nan 8.240 nan 0.000 0.486 62 G N 0.463 109.168 108.800 -0.158 0.000 2.663 62 G HA2 0.685 4.644 3.960 -0.001 0.000 0.299 62 G HA3 0.685 4.644 3.960 -0.001 0.000 0.299 62 G C -1.255 173.792 174.900 0.245 0.000 1.372 62 G CA -1.058 44.065 45.100 0.038 0.000 0.781 62 G HN 1.188 nan 8.290 nan 0.000 0.491 63 I N -2.402 118.373 120.570 0.341 0.000 2.750 63 I HA 0.508 4.677 4.170 -0.001 0.000 0.308 63 I C 0.651 176.977 176.117 0.348 0.000 1.016 63 I CA -1.032 60.443 61.300 0.291 0.000 1.098 63 I CB 2.348 40.387 38.000 0.065 0.000 1.279 63 I HN 0.528 nan 8.210 nan 0.000 0.454 64 Q N 1.561 121.477 119.800 0.193 0.000 2.435 64 Q HA 0.071 4.410 4.340 -0.001 0.000 0.207 64 Q C -0.282 175.696 176.000 -0.036 0.000 0.956 64 Q CA 0.787 56.603 55.803 0.023 0.000 0.917 64 Q CB -0.005 28.725 28.738 -0.013 0.000 0.997 64 Q HN 0.714 nan 8.270 nan 0.000 0.497 65 N N -1.446 117.249 118.700 -0.008 0.000 2.859 65 N HA 0.404 5.143 4.740 -0.001 0.000 0.250 65 N C -2.234 173.259 175.510 -0.028 0.000 1.341 65 N CA -0.585 52.443 53.050 -0.037 0.000 0.881 65 N CB 2.074 40.517 38.487 -0.073 0.000 1.516 65 N HN -0.128 nan 8.380 nan 0.000 0.503 66 V N 0.437 120.326 119.914 -0.041 0.000 3.087 66 V HA 0.684 4.803 4.120 -0.001 0.000 0.306 66 V C -0.558 175.499 176.094 -0.061 0.000 1.187 66 V CA -0.543 61.732 62.300 -0.043 0.000 0.999 66 V CB 1.957 33.757 31.823 -0.039 0.000 1.049 66 V HN 0.830 nan 8.190 nan 0.000 0.431 67 S N 3.214 118.882 115.700 -0.053 0.000 2.585 67 S HA 0.270 4.740 4.470 -0.001 0.000 0.273 67 S C 0.969 175.465 174.600 -0.174 0.000 1.339 67 S CA 0.441 58.599 58.200 -0.070 0.000 1.028 67 S CB 0.887 64.090 63.200 0.005 0.000 0.906 67 S HN 0.920 nan 8.310 nan 0.000 0.528 68 K N 1.986 122.170 120.400 -0.360 0.000 2.426 68 K HA 0.143 4.462 4.320 -0.001 0.000 0.193 68 K C -0.400 175.820 176.600 -0.634 0.000 1.028 68 K CA 0.189 56.174 56.287 -0.503 0.000 1.047 68 K CB -0.091 32.035 32.500 -0.623 0.000 0.821 68 K HN 0.452 nan 8.250 nan 0.000 0.513 69 F N 1.198 120.967 119.950 -0.302 0.000 2.461 69 F HA 0.511 5.038 4.527 0.000 0.000 0.332 69 F C 1.422 177.061 175.800 -0.268 0.000 1.073 69 F CA -0.748 56.991 58.000 -0.435 0.000 1.017 69 F CB 0.617 38.908 39.000 -1.183 0.000 1.301 69 F HN -0.037 nan 8.300 nan 0.000 0.492 70 G N -0.421 108.406 108.800 0.045 0.000 2.695 70 G HA2 0.225 4.184 3.960 -0.001 0.000 0.213 70 G HA3 0.225 4.184 3.960 -0.001 0.000 0.213 70 G C -0.407 174.574 174.900 0.136 0.000 1.406 70 G CA -0.811 44.330 45.100 0.067 0.000 1.049 70 G HN 0.470 nan 8.290 nan 0.000 0.573 71 N N -0.096 118.684 118.700 0.134 0.000 2.354 71 N HA 0.516 5.255 4.740 -0.001 0.000 0.246 71 N C 0.621 176.275 175.510 0.240 0.000 1.285 71 N CA 1.078 54.223 53.050 0.157 0.000 0.925 71 N CB 0.906 39.446 38.487 0.088 0.000 1.174 71 N HN 1.120 nan 8.380 nan 0.000 0.478 72 G N -1.118 107.788 108.800 0.178 0.000 2.293 72 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.282 72 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.282 72 G C -1.258 173.551 174.900 -0.151 0.000 1.299 72 G CA -0.738 44.390 45.100 0.047 0.000 1.018 72 G HN 0.362 nan 8.290 nan 0.000 0.478 73 S N 0.982 116.378 115.700 -0.506 0.000 3.900 73 S HA 0.467 4.936 4.470 -0.001 0.000 0.248 73 S C -1.049 172.965 174.600 -0.975 0.000 1.310 73 S CA 0.240 58.092 58.200 -0.580 0.000 0.915 73 S CB -0.670 62.252 63.200 -0.462 0.000 1.588 73 S HN 0.464 nan 8.310 nan 0.000 0.472 74 Y N 0.040 120.268 120.300 -0.119 0.000 2.497 74 Y HA 0.204 4.754 4.550 -0.000 0.000 0.333 74 Y C 0.660 176.525 175.900 -0.059 0.000 1.046 74 Y CA -1.110 56.909 58.100 -0.135 0.000 1.160 74 Y CB -0.375 37.994 38.460 -0.151 0.000 1.123 74 Y HN 0.169 nan 8.280 nan 0.000 0.638 75 T N 1.354 115.916 114.554 0.013 0.000 2.849 75 T HA 0.255 4.604 4.350 -0.001 0.000 0.289 75 T C 1.316 176.036 174.700 0.034 0.000 1.010 75 T CA 2.079 64.186 62.100 0.013 0.000 1.161 75 T CB 0.230 69.089 68.868 -0.015 0.000 0.989 75 T HN 1.069 nan 8.240 nan 0.000 0.523 76 G N 2.754 111.568 108.800 0.023 0.000 2.217 76 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 76 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 76 G C 0.025 174.934 174.900 0.014 0.000 0.990 76 G CA -0.229 44.876 45.100 0.009 0.000 0.627 76 G HN 0.633 nan 8.290 nan 0.000 0.522 77 E N -0.141 120.092 120.200 0.055 0.000 2.283 77 E HA 0.634 4.983 4.350 -0.001 0.000 0.271 77 E C -0.124 176.502 176.600 0.044 0.000 1.031 77 E CA -0.570 55.866 56.400 0.060 0.000 0.868 77 E CB 2.119 31.897 29.700 0.131 0.000 1.094 77 E HN 0.234 nan 8.360 nan 0.000 0.401 78 V N 1.945 121.870 119.914 0.018 0.000 2.409 78 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 78 V C 0.293 176.388 176.094 0.002 0.000 1.020 78 V CA -0.688 61.614 62.300 0.004 0.000 0.848 78 V CB 1.513 33.323 31.823 -0.022 0.000 0.990 78 V HN 0.737 nan 8.190 nan 0.000 0.430 79 S N 4.079 119.785 115.700 0.011 0.000 2.652 79 S HA 0.631 5.100 4.470 -0.001 0.000 0.270 79 S C 1.257 175.847 174.600 -0.017 0.000 1.243 79 S CA 0.081 58.283 58.200 0.003 0.000 0.999 79 S CB 1.821 65.038 63.200 0.029 0.000 0.973 79 S HN 1.005 nan 8.310 nan 0.000 0.544 80 A N 0.806 123.611 122.820 -0.024 0.000 1.969 80 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 80 A C 1.937 179.507 177.584 -0.023 0.000 1.169 80 A CA 1.414 53.433 52.037 -0.030 0.000 0.635 80 A CB -1.103 17.876 19.000 -0.035 0.000 0.810 80 A HN 0.890 nan 8.150 nan 0.000 0.445 81 E N 0.279 120.473 120.200 -0.010 0.000 2.058 81 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 81 E C 1.775 178.371 176.600 -0.008 0.000 0.997 81 E CA 1.457 57.854 56.400 -0.004 0.000 0.801 81 E CB -0.342 29.365 29.700 0.010 0.000 0.746 81 E HN 0.699 nan 8.360 nan 0.000 0.450 82 I N 0.385 120.950 120.570 -0.008 0.000 2.252 82 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 82 I C 2.317 178.411 176.117 -0.039 0.000 1.102 82 I CA 0.927 62.218 61.300 -0.015 0.000 1.385 82 I CB -0.388 37.606 38.000 -0.009 0.000 1.064 82 I HN 0.113 nan 8.210 nan 0.000 0.414 83 A N 0.873 123.662 122.820 -0.053 0.000 1.940 83 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 83 A C 2.403 179.945 177.584 -0.070 0.000 1.176 83 A CA 2.033 54.017 52.037 -0.087 0.000 0.631 83 A CB -0.538 18.415 19.000 -0.079 0.000 0.814 83 A HN 0.375 nan 8.150 nan 0.000 0.446 84 K N -0.444 119.930 120.400 -0.043 0.000 2.057 84 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 84 K C 1.763 178.351 176.600 -0.019 0.000 1.050 84 K CA 1.723 57.992 56.287 -0.030 0.000 0.935 84 K CB -0.275 32.211 32.500 -0.023 0.000 0.715 84 K HN 0.416 nan 8.250 nan 0.000 0.439 85 D N 0.553 120.944 120.400 -0.015 0.000 2.149 85 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 85 D C 1.668 177.969 176.300 0.001 0.000 0.990 85 D CA 1.013 55.011 54.000 -0.004 0.000 0.839 85 D CB 0.065 40.864 40.800 -0.001 0.000 0.948 85 D HN 0.239 nan 8.370 nan 0.000 0.460 86 L N -0.377 120.838 121.223 -0.013 0.000 2.591 86 L HA 0.157 4.496 4.340 -0.001 0.000 0.228 86 L C 0.110 176.997 176.870 0.028 0.000 1.133 86 L CA 0.162 55.004 54.840 0.002 0.000 0.880 86 L CB -0.458 41.573 42.059 -0.046 0.000 1.033 86 L HN 0.099 nan 8.230 nan 0.000 0.450 87 N N 0.117 118.824 118.700 0.012 0.000 2.740 87 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 87 N C -0.281 175.260 175.510 0.052 0.000 1.062 87 N CA 0.140 53.208 53.050 0.030 0.000 0.704 87 N CB -1.004 37.515 38.487 0.053 0.000 0.968 87 N HN 0.249 nan 8.380 nan 0.000 0.547 88 I N 0.593 121.150 120.570 -0.022 0.000 2.416 88 I HA -0.004 4.165 4.170 -0.001 0.000 0.288 88 I C 1.666 177.781 176.117 -0.002 0.000 1.051 88 I CA 0.181 61.453 61.300 -0.046 0.000 1.375 88 I CB 1.161 38.992 38.000 -0.282 0.000 1.407 88 I HN 0.274 nan 8.210 nan 0.000 0.516 89 E N 5.163 125.396 120.200 0.055 0.000 2.086 89 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 89 E C -0.478 175.999 176.600 -0.206 0.000 0.975 89 E CA 0.949 57.304 56.400 -0.075 0.000 0.813 89 E CB 0.410 30.091 29.700 -0.032 0.000 0.768 89 E HN 0.521 nan 8.360 nan 0.000 0.457 90 Y N -0.914 119.444 120.300 0.096 0.000 2.598 90 Y HA 0.442 4.991 4.550 -0.002 0.000 0.340 90 Y C -0.383 175.690 175.900 0.288 0.000 1.038 90 Y CA -1.194 57.032 58.100 0.209 0.000 1.100 90 Y CB 2.028 40.687 38.460 0.331 0.000 1.281 90 Y HN -0.200 nan 8.280 nan 0.000 0.488 91 V N -0.441 119.770 119.914 0.495 0.000 3.012 91 V HA 0.632 4.751 4.120 -0.001 0.000 0.307 91 V C -1.086 175.119 176.094 0.184 0.000 1.166 91 V CA -1.155 61.337 62.300 0.320 0.000 0.974 91 V CB 1.902 33.797 31.823 0.119 0.000 1.040 91 V HN 0.679 nan 8.190 nan 0.000 0.428 92 I N 3.788 124.354 120.570 -0.008 0.000 2.392 92 I HA 0.585 4.754 4.170 -0.001 0.000 0.295 92 I C -0.596 175.473 176.117 -0.081 0.000 0.985 92 I CA -0.524 60.677 61.300 -0.165 0.000 1.221 92 I CB 1.700 39.484 38.000 -0.359 0.000 1.366 92 I HN 0.537 nan 8.210 nan 0.000 0.467 93 I N 4.039 124.559 120.570 -0.082 0.000 2.582 93 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 93 I C 0.684 176.764 176.117 -0.062 0.000 1.066 93 I CA -0.500 60.752 61.300 -0.080 0.000 1.053 93 I CB 1.997 39.922 38.000 -0.126 0.000 1.241 93 I HN 0.842 nan 8.210 nan 0.000 0.421 94 G N 3.293 112.082 108.800 -0.019 0.000 2.160 94 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 94 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 94 G C 0.322 175.258 174.900 0.060 0.000 1.008 94 G CA -0.045 45.069 45.100 0.024 0.000 0.724 94 G HN 0.829 nan 8.290 nan 0.000 0.514 95 H N 0.204 119.251 119.070 -0.038 0.000 3.034 95 H HA 0.145 4.700 4.556 -0.002 0.000 0.324 95 H C 1.816 177.123 175.328 -0.035 0.000 1.015 95 H CA 0.577 56.593 56.048 -0.053 0.000 1.429 95 H CB 0.032 29.720 29.762 -0.124 0.000 1.429 95 H HN 0.510 nan 8.280 nan 0.000 0.585 96 F N 3.832 123.662 119.950 -0.200 0.000 2.236 96 F HA -0.186 4.340 4.527 -0.001 0.000 0.302 96 F C 1.766 177.593 175.800 0.045 0.000 1.073 96 F CA 1.453 59.403 58.000 -0.084 0.000 1.336 96 F CB -0.323 38.562 39.000 -0.192 0.000 1.040 96 F HN 0.549 nan 8.300 nan 0.000 0.507 97 E N 0.242 120.129 120.200 -0.521 0.000 2.204 97 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 97 E C 2.146 178.747 176.600 0.001 0.000 0.989 97 E CA 0.966 57.127 56.400 -0.399 0.000 0.824 97 E CB -0.080 29.445 29.700 -0.292 0.000 0.756 97 E HN 0.505 nan 8.360 nan 0.000 0.477 98 R N -0.232 120.338 120.500 0.118 0.000 2.210 98 R HA 0.116 4.455 4.340 -0.001 0.000 0.203 98 R C 2.059 178.444 176.300 0.141 0.000 1.010 98 R CA 0.242 56.509 56.100 0.280 0.000 1.008 98 R CB 0.160 30.578 30.300 0.197 0.000 0.923 98 R HN 0.037 nan 8.270 nan 0.000 0.469 99 R N 0.694 121.233 120.500 0.065 0.000 2.075 99 R HA -0.023 4.316 4.340 -0.001 0.000 0.226 99 R C 2.194 178.481 176.300 -0.021 0.000 1.114 99 R CA 0.994 57.128 56.100 0.058 0.000 0.972 99 R CB -0.019 30.337 30.300 0.093 0.000 0.869 99 R HN 0.041 nan 8.270 nan 0.000 0.437 100 K N 0.167 120.491 120.400 -0.127 0.000 1.973 100 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 100 K C 1.611 177.933 176.600 -0.463 0.000 1.045 100 K CA 1.488 57.593 56.287 -0.302 0.000 0.937 100 K CB -0.063 32.135 32.500 -0.504 0.000 0.721 100 K HN 0.073 nan 8.250 nan 0.000 0.438 101 Y N -0.942 119.099 120.300 -0.432 0.000 2.420 101 Y HA 0.030 4.579 4.550 -0.002 0.000 0.292 101 Y C 1.069 176.152 175.900 -1.362 0.000 1.119 101 Y CA 0.504 58.066 58.100 -0.897 0.000 1.229 101 Y CB 0.217 37.965 38.460 -1.186 0.000 1.026 101 Y HN 0.036 nan 8.280 nan 0.000 0.554 102 F N -1.622 118.196 119.950 -0.220 0.000 2.735 102 F HA 0.273 4.798 4.527 -0.003 0.000 0.304 102 F C 0.001 175.651 175.800 -0.250 0.000 1.119 102 F CA -1.141 56.689 58.000 -0.283 0.000 1.280 102 F CB -1.252 37.698 39.000 -0.083 0.000 0.994 102 F HN 0.099 nan 8.300 nan 0.000 0.520 103 H N -0.739 118.384 119.070 0.089 0.000 2.690 103 H HA -0.220 4.335 4.556 -0.002 0.000 0.309 103 H C 0.186 175.567 175.328 0.088 0.000 1.138 103 H CA 0.388 56.479 56.048 0.072 0.000 1.142 103 H CB -1.660 28.142 29.762 0.068 0.000 1.410 103 H HN 0.465 nan 8.280 nan 0.000 0.409 104 E N 1.587 121.878 120.200 0.151 0.000 2.316 104 E HA 0.174 4.523 4.350 -0.001 0.000 0.275 104 E C 0.941 177.600 176.600 0.098 0.000 1.029 104 E CA 0.316 56.785 56.400 0.115 0.000 0.871 104 E CB 0.871 30.628 29.700 0.095 0.000 1.022 104 E HN 0.456 nan 8.360 nan 0.000 0.418 105 T N -0.348 114.253 114.554 0.079 0.000 2.910 105 T HA 0.162 4.511 4.350 -0.001 0.000 0.279 105 T C 0.742 175.478 174.700 0.060 0.000 0.989 105 T CA -0.840 61.302 62.100 0.070 0.000 0.968 105 T CB 1.086 69.990 68.868 0.060 0.000 1.135 105 T HN 0.215 nan 8.240 nan 0.000 0.562 106 D N -0.005 120.435 120.400 0.067 0.000 2.178 106 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 106 D C 1.799 178.134 176.300 0.058 0.000 0.980 106 D CA 1.105 55.154 54.000 0.081 0.000 0.842 106 D CB -0.063 40.785 40.800 0.081 0.000 0.948 106 D HN 0.644 nan 8.370 nan 0.000 0.472 107 E N 1.043 121.265 120.200 0.036 0.000 2.038 107 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 107 E C 1.539 178.131 176.600 -0.014 0.000 1.000 107 E CA 1.128 57.536 56.400 0.013 0.000 0.803 107 E CB -0.086 29.619 29.700 0.009 0.000 0.750 107 E HN 0.162 nan 8.360 nan 0.000 0.448 108 D N -0.642 119.747 120.400 -0.018 0.000 2.123 108 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 108 D C 2.027 178.288 176.300 -0.065 0.000 0.992 108 D CA 1.068 55.033 54.000 -0.058 0.000 0.833 108 D CB -0.331 40.451 40.800 -0.029 0.000 0.954 108 D HN 0.086 nan 8.370 nan 0.000 0.455 109 V N 1.105 121.002 119.914 -0.029 0.000 2.343 109 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 109 V C 2.581 178.635 176.094 -0.066 0.000 1.051 109 V CA 1.838 64.103 62.300 -0.058 0.000 1.036 109 V CB -0.485 31.318 31.823 -0.032 0.000 0.654 109 V HN 0.160 nan 8.190 nan 0.000 0.451 110 R N 0.414 120.916 120.500 0.002 0.000 2.070 110 R HA -0.208 4.131 4.340 -0.001 0.000 0.233 110 R C 2.244 178.525 176.300 -0.032 0.000 1.137 110 R CA 2.197 58.314 56.100 0.028 0.000 0.945 110 R CB -0.338 29.994 30.300 0.053 0.000 0.845 110 R HN 0.590 nan 8.270 nan 0.000 0.430 111 E N 0.174 120.335 120.200 -0.066 0.000 2.110 111 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 111 E C 2.040 178.563 176.600 -0.128 0.000 0.988 111 E CA 1.350 57.686 56.400 -0.107 0.000 0.804 111 E CB 0.101 29.704 29.700 -0.162 0.000 0.745 111 E HN 0.385 nan 8.360 nan 0.000 0.458 112 K N 0.351 120.672 120.400 -0.133 0.000 2.057 112 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 112 K C 2.163 178.698 176.600 -0.107 0.000 1.050 112 K CA 0.612 56.822 56.287 -0.130 0.000 0.935 112 K CB -0.122 32.304 32.500 -0.123 0.000 0.715 112 K HN 0.036 nan 8.250 nan 0.000 0.439 113 L N 1.959 123.116 121.223 -0.110 0.000 2.017 113 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 113 L C 2.414 179.240 176.870 -0.073 0.000 1.073 113 L CA 1.764 56.540 54.840 -0.108 0.000 0.745 113 L CB -0.705 41.275 42.059 -0.131 0.000 0.894 113 L HN 0.207 nan 8.230 nan 0.000 0.432 114 Q N -0.864 118.902 119.800 -0.058 0.000 2.061 114 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 114 Q C 2.100 178.070 176.000 -0.050 0.000 0.984 114 Q CA 2.140 57.916 55.803 -0.044 0.000 0.846 114 Q CB -0.213 28.502 28.738 -0.038 0.000 0.902 114 Q HN 0.667 nan 8.270 nan 0.000 0.421 115 A N -0.146 122.635 122.820 -0.064 0.000 1.933 115 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 115 A C 2.250 179.803 177.584 -0.052 0.000 1.175 115 A CA 1.730 53.731 52.037 -0.060 0.000 0.628 115 A CB -0.562 18.388 19.000 -0.082 0.000 0.814 115 A HN 0.401 nan 8.150 nan 0.000 0.444 116 S N -0.071 115.594 115.700 -0.058 0.000 2.343 116 S HA -0.106 4.363 4.470 -0.001 0.000 0.219 116 S C 1.850 176.421 174.600 -0.047 0.000 1.033 116 S CA 1.588 59.758 58.200 -0.051 0.000 1.014 116 S CB -0.484 62.684 63.200 -0.054 0.000 0.915 116 S HN 0.528 nan 8.310 nan 0.000 0.435 117 L N 1.441 122.634 121.223 -0.050 0.000 2.093 117 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 117 L C 2.500 179.349 176.870 -0.035 0.000 1.085 117 L CA 1.184 55.996 54.840 -0.047 0.000 0.755 117 L CB -0.521 41.508 42.059 -0.050 0.000 0.904 117 L HN 0.294 nan 8.230 nan 0.000 0.435 118 K N 0.348 120.729 120.400 -0.032 0.000 2.281 118 K HA -0.157 4.162 4.320 -0.001 0.000 0.203 118 K C 1.123 177.711 176.600 -0.021 0.000 1.046 118 K CA 1.178 57.451 56.287 -0.023 0.000 0.938 118 K CB 0.070 32.558 32.500 -0.021 0.000 0.737 118 K HN 0.363 nan 8.250 nan 0.000 0.458 119 N N 1.202 119.886 118.700 -0.027 0.000 2.204 119 N HA 0.031 4.770 4.740 -0.001 0.000 0.219 119 N C -0.867 174.625 175.510 -0.030 0.000 1.151 119 N CA 0.030 53.066 53.050 -0.025 0.000 0.867 119 N CB 0.565 39.037 38.487 -0.025 0.000 1.043 119 N HN 0.181 nan 8.380 nan 0.000 0.516 120 N N 0.789 119.469 118.700 -0.034 0.000 2.758 120 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 120 N C -0.769 174.704 175.510 -0.061 0.000 1.076 120 N CA 0.684 53.709 53.050 -0.042 0.000 0.696 120 N CB -1.503 36.965 38.487 -0.033 0.000 0.979 120 N HN 0.376 nan 8.380 nan 0.000 0.550 121 L N 0.164 121.348 121.223 -0.065 0.000 2.334 121 L HA 0.414 4.753 4.340 -0.001 0.000 0.272 121 L C 0.817 177.627 176.870 -0.101 0.000 1.020 121 L CA -0.725 54.066 54.840 -0.082 0.000 0.812 121 L CB 1.475 43.505 42.059 -0.048 0.000 1.264 121 L HN -0.131 nan 8.230 nan 0.000 0.439 122 K N 1.481 121.777 120.400 -0.174 0.000 2.156 122 K HA 0.700 5.019 4.320 -0.001 0.000 0.271 122 K C -0.694 175.929 176.600 0.038 0.000 0.995 122 K CA -0.501 55.695 56.287 -0.152 0.000 0.890 122 K CB 1.912 34.134 32.500 -0.464 0.000 1.073 122 K HN 0.649 nan 8.250 nan 0.000 0.454 123 A N 2.183 125.040 122.820 0.061 0.000 2.342 123 A HA 0.478 4.798 4.320 -0.001 0.000 0.323 123 A C -0.747 176.874 177.584 0.062 0.000 1.125 123 A CA -0.734 51.346 52.037 0.072 0.000 0.785 123 A CB 1.189 20.167 19.000 -0.037 0.000 1.221 123 A HN 0.439 nan 8.150 nan 0.000 0.463 124 V N 3.613 123.568 119.914 0.068 0.000 2.294 124 V HA 0.275 4.395 4.120 -0.001 0.000 0.272 124 V C -0.266 175.778 176.094 -0.084 0.000 1.027 124 V CA -0.354 61.932 62.300 -0.024 0.000 0.823 124 V CB 0.916 32.733 31.823 -0.010 0.000 1.030 124 V HN 0.610 nan 8.190 nan 0.000 0.457 125 V N 4.430 124.282 119.914 -0.104 0.000 2.407 125 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 125 V C 0.232 176.327 176.094 0.002 0.000 1.037 125 V CA -0.389 61.820 62.300 -0.153 0.000 0.900 125 V CB 1.288 32.844 31.823 -0.444 0.000 0.983 125 V HN 0.904 nan 8.190 nan 0.000 0.459 126 C N 6.027 125.325 119.300 -0.002 0.000 2.366 126 C HA 0.950 5.409 4.460 -0.001 0.000 0.345 126 C C -0.193 174.911 174.990 0.190 0.000 1.209 126 C CA -0.736 58.273 59.018 -0.016 0.000 2.050 126 C CB 0.229 27.896 27.740 -0.123 0.000 2.359 126 C HN 0.895 nan 8.230 nan 0.000 0.527 127 F N -0.543 119.425 119.950 0.029 0.000 2.773 127 F HA 0.910 5.436 4.527 -0.002 0.000 0.314 127 F C -0.235 175.611 175.800 0.078 0.000 1.160 127 F CA -0.351 57.701 58.000 0.087 0.000 0.920 127 F CB 1.102 40.212 39.000 0.184 0.000 1.323 127 F HN 1.036 nan 8.300 nan 0.000 0.457 128 G N 0.383 109.345 108.800 0.271 0.000 2.340 128 G HA2 0.442 4.401 3.960 -0.001 0.000 0.300 128 G HA3 0.442 4.401 3.960 -0.001 0.000 0.300 128 G C -2.379 172.632 174.900 0.185 0.000 1.488 128 G CA -0.659 44.548 45.100 0.178 0.000 0.878 128 G HN 1.040 nan 8.290 nan 0.000 0.618 129 E N 0.071 120.423 120.200 0.253 0.000 2.250 129 E HA 0.681 5.030 4.350 -0.001 0.000 0.269 129 E C 0.510 177.196 176.600 0.144 0.000 1.018 129 E CA -0.062 56.453 56.400 0.191 0.000 0.873 129 E CB 1.657 31.482 29.700 0.209 0.000 1.134 129 E HN 0.865 nan 8.360 nan 0.000 0.403 130 S N 1.876 117.630 115.700 0.090 0.000 2.655 130 S HA 0.108 4.577 4.470 -0.001 0.000 0.265 130 S C 1.220 175.893 174.600 0.122 0.000 1.240 130 S CA -0.578 57.657 58.200 0.058 0.000 0.986 130 S CB 0.797 64.011 63.200 0.023 0.000 0.985 130 S HN 0.587 nan 8.310 nan 0.000 0.562 131 L N 1.334 122.626 121.223 0.114 0.000 2.017 131 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 131 L C 2.978 179.878 176.870 0.051 0.000 1.073 131 L CA 2.746 57.666 54.840 0.132 0.000 0.745 131 L CB -1.719 40.402 42.059 0.104 0.000 0.894 131 L HN 1.009 nan 8.230 nan 0.000 0.432 132 E N -0.580 119.641 120.200 0.036 0.000 2.049 132 E HA -0.336 4.013 4.350 -0.001 0.000 0.198 132 E C 2.032 178.638 176.600 0.010 0.000 1.007 132 E CA 1.987 58.398 56.400 0.018 0.000 0.809 132 E CB -1.080 28.631 29.700 0.017 0.000 0.749 132 E HN 0.813 nan 8.360 nan 0.000 0.450 133 Q N -1.120 118.693 119.800 0.021 0.000 2.226 133 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 133 Q C 2.427 178.421 176.000 -0.011 0.000 0.975 133 Q CA 1.333 57.146 55.803 0.016 0.000 0.866 133 Q CB -0.034 28.729 28.738 0.041 0.000 0.915 133 Q HN 0.490 nan 8.270 nan 0.000 0.440 134 R N 0.908 121.384 120.500 -0.040 0.000 2.100 134 R HA -0.068 4.271 4.340 -0.001 0.000 0.220 134 R C 1.540 177.764 176.300 -0.126 0.000 1.091 134 R CA 0.798 56.810 56.100 -0.146 0.000 0.986 134 R CB 0.274 30.345 30.300 -0.382 0.000 0.888 134 R HN 0.253 nan 8.270 nan 0.000 0.444 135 E N 0.160 120.314 120.200 -0.077 0.000 2.268 135 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 135 E C 1.206 177.782 176.600 -0.040 0.000 0.995 135 E CA 0.779 57.146 56.400 -0.055 0.000 0.836 135 E CB 0.172 29.856 29.700 -0.027 0.000 0.763 135 E HN 0.463 nan 8.360 nan 0.000 0.491 136 Q N 0.385 120.165 119.800 -0.033 0.000 2.246 136 Q HA 0.078 4.417 4.340 -0.001 0.000 0.202 136 Q C -0.414 175.570 176.000 -0.027 0.000 0.883 136 Q CA -0.243 55.547 55.803 -0.023 0.000 0.952 136 Q CB 0.380 29.110 28.738 -0.012 0.000 1.078 136 Q HN 0.182 nan 8.270 nan 0.000 0.493 137 N N 1.080 119.755 118.700 -0.043 0.000 2.735 137 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 137 N C -0.395 175.097 175.510 -0.030 0.000 1.083 137 N CA 0.985 54.008 53.050 -0.044 0.000 0.703 137 N CB -0.828 37.638 38.487 -0.036 0.000 1.005 137 N HN 0.417 nan 8.380 nan 0.000 0.550 138 K N -0.573 119.813 120.400 -0.023 0.000 2.399 138 K HA 0.150 4.469 4.320 -0.001 0.000 0.204 138 K C 1.344 177.949 176.600 0.007 0.000 1.023 138 K CA -0.037 56.246 56.287 -0.006 0.000 1.127 138 K CB 0.489 32.990 32.500 0.002 0.000 0.856 138 K HN 0.108 nan 8.250 nan 0.000 0.514 139 T N 2.213 116.765 114.554 -0.003 0.000 2.544 139 T HA -0.197 4.152 4.350 -0.001 0.000 0.264 139 T C 1.786 176.508 174.700 0.038 0.000 1.096 139 T CA 1.492 63.609 62.100 0.028 0.000 1.181 139 T CB -0.173 68.692 68.868 -0.005 0.000 0.864 139 T HN 0.198 nan 8.240 nan 0.000 0.415 140 I N 0.761 121.335 120.570 0.007 0.000 2.264 140 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 140 I C 2.762 178.880 176.117 0.002 0.000 1.111 140 I CA 1.525 62.825 61.300 -0.000 0.000 1.382 140 I CB -0.461 37.530 38.000 -0.015 0.000 1.060 140 I HN 0.432 nan 8.210 nan 0.000 0.418 141 E N 1.064 121.265 120.200 0.002 0.000 2.031 141 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 141 E C 2.341 178.946 176.600 0.008 0.000 0.994 141 E CA 1.794 58.193 56.400 -0.002 0.000 0.800 141 E CB 0.091 29.790 29.700 -0.002 0.000 0.752 141 E HN 0.251 nan 8.360 nan 0.000 0.447 142 V N 1.479 121.412 119.914 0.032 0.000 2.287 142 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 142 V C 2.481 178.617 176.094 0.070 0.000 1.053 142 V CA 1.840 64.173 62.300 0.055 0.000 1.027 142 V CB -0.435 31.438 31.823 0.083 0.000 0.646 142 V HN 0.363 nan 8.190 nan 0.000 0.447 143 I N -0.175 120.455 120.570 0.100 0.000 2.286 143 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 143 I C 2.522 178.613 176.117 -0.043 0.000 1.115 143 I CA 1.785 63.160 61.300 0.125 0.000 1.392 143 I CB -0.544 37.573 38.000 0.195 0.000 1.065 143 I HN 0.340 nan 8.210 nan 0.000 0.418 144 T N 0.342 114.867 114.554 -0.047 0.000 2.746 144 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 144 T C 1.938 176.561 174.700 -0.127 0.000 1.039 144 T CA 1.410 63.450 62.100 -0.100 0.000 1.142 144 T CB -0.160 68.669 68.868 -0.065 0.000 0.866 144 T HN 0.310 nan 8.240 nan 0.000 0.444 145 K N 0.704 121.058 120.400 -0.077 0.000 2.097 145 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 145 K C 2.394 178.936 176.600 -0.097 0.000 1.050 145 K CA 1.140 57.384 56.287 -0.071 0.000 0.938 145 K CB -0.020 32.465 32.500 -0.026 0.000 0.718 145 K HN 0.391 nan 8.250 nan 0.000 0.442 146 Q N -0.008 119.740 119.800 -0.086 0.000 2.046 146 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 146 Q C 2.140 177.973 176.000 -0.278 0.000 0.975 146 Q CA 1.527 57.289 55.803 -0.069 0.000 0.836 146 Q CB 0.075 28.844 28.738 0.051 0.000 0.896 146 Q HN 0.135 nan 8.270 nan 0.000 0.428 147 V N 1.461 121.034 119.914 -0.567 0.000 2.358 147 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 147 V C 1.774 177.290 176.094 -0.964 0.000 1.047 147 V CA 1.686 63.381 62.300 -1.009 0.000 1.035 147 V CB -0.367 30.978 31.823 -0.796 0.000 0.658 147 V HN 0.282 nan 8.190 nan 0.000 0.452 148 K N 0.307 120.403 120.400 -0.507 0.000 2.555 148 K HA 0.088 4.407 4.320 -0.001 0.000 0.193 148 K C 1.896 178.324 176.600 -0.286 0.000 1.032 148 K CA 0.812 56.886 56.287 -0.355 0.000 1.004 148 K CB -0.153 32.222 32.500 -0.208 0.000 0.804 148 K HN 0.489 nan 8.250 nan 0.000 0.496 149 A N 0.623 123.266 122.820 -0.294 0.000 2.123 149 A HA -0.023 4.296 4.320 -0.001 0.000 0.214 149 A C 1.452 179.030 177.584 -0.010 0.000 1.152 149 A CA 0.634 52.615 52.037 -0.093 0.000 0.728 149 A CB -0.218 18.795 19.000 0.021 0.000 0.814 149 A HN 0.471 nan 8.150 nan 0.000 0.464 150 F N -5.006 114.896 119.950 -0.080 0.000 2.938 150 F HA 0.293 4.820 4.527 -0.002 0.000 0.370 150 F C 1.099 176.854 175.800 -0.075 0.000 0.981 150 F CA 0.144 58.101 58.000 -0.073 0.000 1.108 150 F CB -0.118 38.839 39.000 -0.073 0.000 1.086 150 F HN -0.122 nan 8.300 nan 0.000 0.569 151 V N 3.240 122.796 119.914 -0.597 0.000 2.546 151 V HA -0.277 3.842 4.120 -0.001 0.000 0.254 151 V C 2.064 178.127 176.094 -0.051 0.000 1.076 151 V CA 2.939 65.066 62.300 -0.289 0.000 1.087 151 V CB -0.621 30.986 31.823 -0.360 0.000 0.674 151 V HN 0.643 nan 8.190 nan 0.000 0.470 152 D N -0.922 119.450 120.400 -0.048 0.000 2.371 152 D HA -0.135 4.504 4.640 -0.001 0.000 0.221 152 D C 1.796 178.110 176.300 0.023 0.000 0.986 152 D CA 0.745 54.749 54.000 0.005 0.000 0.899 152 D CB -0.176 40.618 40.800 -0.010 0.000 0.902 152 D HN 0.527 nan 8.370 nan 0.000 0.530 153 L N 0.357 121.597 121.223 0.027 0.000 2.446 153 L HA 0.172 4.512 4.340 -0.001 0.000 0.219 153 L C 1.156 178.011 176.870 -0.025 0.000 1.116 153 L CA -0.011 54.839 54.840 0.016 0.000 0.844 153 L CB -0.031 42.047 42.059 0.032 0.000 0.970 153 L HN -0.114 nan 8.230 nan 0.000 0.457 154 I N 2.113 122.637 120.570 -0.077 0.000 2.578 154 I HA -0.088 4.081 4.170 -0.001 0.000 0.286 154 I C 0.833 176.841 176.117 -0.181 0.000 1.126 154 I CA 0.138 61.272 61.300 -0.278 0.000 1.380 154 I CB 0.345 37.915 38.000 -0.718 0.000 1.408 154 I HN 0.256 nan 8.210 nan 0.000 0.532 155 D N 4.538 124.874 120.400 -0.106 0.000 2.392 155 D HA -0.039 4.600 4.640 -0.001 0.000 0.206 155 D C 0.392 176.736 176.300 0.073 0.000 1.046 155 D CA 0.227 54.244 54.000 0.029 0.000 0.865 155 D CB 0.323 41.134 40.800 0.019 0.000 0.969 155 D HN 0.432 nan 8.370 nan 0.000 0.509 156 N N 0.242 118.924 118.700 -0.029 0.000 2.549 156 N HA 0.082 4.821 4.740 -0.001 0.000 0.281 156 N C -1.064 174.432 175.510 -0.024 0.000 1.084 156 N CA -0.520 52.563 53.050 0.055 0.000 0.862 156 N CB 0.801 39.301 38.487 0.022 0.000 1.333 156 N HN -0.212 nan 8.380 nan 0.000 0.523 157 F N 1.348 121.317 119.950 0.031 0.000 2.716 157 F HA 0.168 4.695 4.527 -0.001 0.000 0.301 157 F C 1.139 176.965 175.800 0.043 0.000 1.210 157 F CA 0.003 58.026 58.000 0.038 0.000 1.422 157 F CB 0.271 39.291 39.000 0.033 0.000 1.073 157 F HN 0.412 nan 8.300 nan 0.000 0.525 158 D N -1.324 119.153 120.400 0.128 0.000 2.455 158 D HA 0.032 4.671 4.640 -0.001 0.000 0.228 158 D C 1.465 177.816 176.300 0.084 0.000 1.070 158 D CA 0.586 54.655 54.000 0.116 0.000 0.881 158 D CB -0.119 40.746 40.800 0.109 0.000 1.087 158 D HN 0.262 nan 8.370 nan 0.000 0.498 159 N N -0.241 118.474 118.700 0.027 0.000 2.422 159 N HA 0.041 4.780 4.740 -0.001 0.000 0.181 159 N C -0.310 175.188 175.510 -0.020 0.000 1.080 159 N CA 0.136 53.184 53.050 -0.004 0.000 0.893 159 N CB 1.375 39.838 38.487 -0.040 0.000 0.973 159 N HN -0.107 nan 8.380 nan 0.000 0.456 160 V N 1.875 121.754 119.914 -0.059 0.000 2.448 160 V HA 0.388 4.507 4.120 -0.001 0.000 0.295 160 V C -0.694 175.364 176.094 -0.060 0.000 1.025 160 V CA -0.705 61.549 62.300 -0.076 0.000 0.859 160 V CB 1.779 33.514 31.823 -0.147 0.000 0.988 160 V HN -0.018 nan 8.190 nan 0.000 0.431 161 I N 5.494 126.012 120.570 -0.086 0.000 2.406 161 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 161 I C -0.192 175.886 176.117 -0.065 0.000 0.999 161 I CA -0.099 61.104 61.300 -0.162 0.000 1.124 161 I CB 1.693 39.385 38.000 -0.512 0.000 1.289 161 I HN 0.369 nan 8.210 nan 0.000 0.441 162 L N 6.130 127.376 121.223 0.038 0.000 2.357 162 L HA 0.675 5.014 4.340 -0.001 0.000 0.273 162 L C -0.616 176.274 176.870 0.032 0.000 1.080 162 L CA -0.903 54.047 54.840 0.183 0.000 0.803 162 L CB 1.291 43.582 42.059 0.387 0.000 1.174 162 L HN 0.234 nan 8.230 nan 0.000 0.443 163 V N 2.255 122.123 119.914 -0.077 0.000 2.525 163 V HA 0.205 4.324 4.120 -0.001 0.000 0.299 163 V C -1.038 174.713 176.094 -0.572 0.000 1.034 163 V CA -0.662 61.506 62.300 -0.220 0.000 0.863 163 V CB 1.692 33.416 31.823 -0.165 0.000 0.999 163 V HN 0.466 nan 8.190 nan 0.000 0.423 164 Y N 4.155 124.112 120.300 -0.572 0.000 2.383 164 Y HA 0.472 5.021 4.550 -0.001 0.000 0.344 164 Y C 0.321 175.979 175.900 -0.402 0.000 0.986 164 Y CA -0.760 56.957 58.100 -0.640 0.000 1.175 164 Y CB 0.917 39.179 38.460 -0.331 0.000 1.152 164 Y HN 0.690 nan 8.280 nan 0.000 0.511 165 E N 9.133 128.758 120.200 -0.959 0.000 2.063 165 E HA 0.215 4.564 4.350 -0.001 0.000 0.265 165 E C -2.591 173.375 176.600 -1.058 0.000 0.919 165 E CA -2.242 53.626 56.400 -0.886 0.000 0.756 165 E CB 0.904 30.281 29.700 -0.539 0.000 1.120 165 E HN 0.472 nan 8.360 nan 0.000 0.414 166 P HA 0.043 nan 4.420 nan 0.000 0.268 166 P C 0.627 177.429 177.300 -0.831 0.000 1.541 166 P CA 0.040 62.608 63.100 -0.886 0.000 1.093 166 P CB 0.371 31.606 31.700 -0.775 0.000 1.551 167 L N 2.908 123.783 121.223 -0.580 0.000 2.083 167 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 167 L C 2.415 179.043 176.870 -0.404 0.000 1.083 167 L CA 1.503 55.987 54.840 -0.592 0.000 0.752 167 L CB -1.236 40.537 42.059 -0.477 0.000 0.899 167 L HN 0.230 nan 8.230 nan 0.000 0.433 168 F N 0.402 120.250 119.950 -0.170 0.000 2.411 168 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 168 F C 1.849 177.606 175.800 -0.072 0.000 1.077 168 F CA 0.814 58.761 58.000 -0.089 0.000 1.439 168 F CB -0.727 38.255 39.000 -0.029 0.000 1.085 168 F HN -0.037 nan 8.300 nan 0.000 0.564 169 A N 0.309 122.692 122.820 -0.728 0.000 2.469 169 A HA 0.445 4.764 4.320 -0.001 0.000 0.245 169 A C 0.518 177.921 177.584 -0.301 0.000 1.221 169 A CA -0.366 51.396 52.037 -0.459 0.000 0.946 169 A CB -0.352 18.275 19.000 -0.621 0.000 1.049 169 A HN 0.345 nan 8.150 nan 0.000 0.529 170 I N 0.659 121.032 120.570 -0.329 0.000 2.347 170 I HA 0.438 4.608 4.170 -0.001 0.000 0.283 170 I C 1.151 177.192 176.117 -0.126 0.000 1.058 170 I CA 0.157 61.318 61.300 -0.232 0.000 1.202 170 I CB 0.807 38.597 38.000 -0.350 0.000 1.386 170 I HN 0.346 nan 8.210 nan 0.000 0.475 171 G N 3.983 112.751 108.800 -0.053 0.000 2.137 171 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.237 171 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.237 171 G C 0.553 175.448 174.900 -0.009 0.000 1.002 171 G CA 0.532 45.628 45.100 -0.007 0.000 0.702 171 G HN 0.684 nan 8.290 nan 0.000 0.515 172 T N -3.782 110.761 114.554 -0.019 0.000 3.043 172 T HA 0.503 4.852 4.350 -0.001 0.000 0.272 172 T C 2.191 176.901 174.700 0.016 0.000 0.990 172 T CA 1.531 63.633 62.100 0.004 0.000 0.897 172 T CB 0.784 69.661 68.868 0.015 0.000 1.111 172 T HN 2.101 nan 8.240 nan 0.000 0.529 173 G N 1.722 110.527 108.800 0.009 0.000 2.199 173 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 173 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 173 G C 0.011 174.925 174.900 0.025 0.000 0.982 173 G CA 0.229 45.339 45.100 0.016 0.000 0.632 173 G HN 0.684 nan 8.290 nan 0.000 0.529 174 K N 0.402 120.822 120.400 0.033 0.000 2.090 174 K HA 0.647 4.966 4.320 -0.001 0.000 0.249 174 K C -0.434 176.187 176.600 0.035 0.000 0.995 174 K CA -0.148 56.177 56.287 0.062 0.000 0.914 174 K CB 1.227 33.809 32.500 0.137 0.000 1.057 174 K HN 0.083 nan 8.250 nan 0.000 0.462 175 T N 0.722 115.314 114.554 0.063 0.000 2.861 175 T HA 0.412 4.761 4.350 -0.001 0.000 0.287 175 T C -0.935 173.823 174.700 0.096 0.000 1.003 175 T CA -0.736 61.391 62.100 0.044 0.000 0.977 175 T CB 1.656 70.545 68.868 0.035 0.000 0.996 175 T HN 0.639 nan 8.240 nan 0.000 0.448 176 A N 2.781 125.649 122.820 0.079 0.000 2.328 176 A HA 0.649 4.968 4.320 -0.001 0.000 0.284 176 A C 0.782 178.414 177.584 0.080 0.000 1.160 176 A CA -0.598 51.536 52.037 0.162 0.000 0.818 176 A CB -0.005 19.111 19.000 0.193 0.000 1.087 176 A HN 0.852 nan 8.150 nan 0.000 0.504 177 T N 0.721 115.322 114.554 0.078 0.000 2.907 177 T HA 0.490 4.839 4.350 -0.001 0.000 0.284 177 T C -2.015 172.655 174.700 -0.049 0.000 1.004 177 T CA -1.767 60.336 62.100 0.006 0.000 1.063 177 T CB 1.264 70.145 68.868 0.022 0.000 0.992 177 T HN 0.270 nan 8.240 nan 0.000 0.483 178 P HA -0.142 nan 4.420 nan 0.000 0.217 178 P C 1.075 178.319 177.300 -0.093 0.000 1.148 178 P CA 1.153 64.165 63.100 -0.148 0.000 0.834 178 P CB 0.120 31.752 31.700 -0.113 0.000 0.783 179 E N -0.634 119.541 120.200 -0.041 0.000 2.028 179 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 179 E C 2.155 178.759 176.600 0.007 0.000 0.988 179 E CA 1.147 57.537 56.400 -0.017 0.000 0.799 179 E CB -0.986 28.712 29.700 -0.004 0.000 0.755 179 E HN 0.370 nan 8.360 nan 0.000 0.447 180 Q N 0.281 120.104 119.800 0.038 0.000 2.077 180 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 180 Q C 2.255 178.330 176.000 0.125 0.000 0.989 180 Q CA 1.660 57.518 55.803 0.093 0.000 0.853 180 Q CB -0.365 28.474 28.738 0.168 0.000 0.907 180 Q HN 0.314 nan 8.270 nan 0.000 0.418 181 A N 0.861 123.748 122.820 0.112 0.000 1.902 181 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 181 A C 2.083 179.690 177.584 0.038 0.000 1.181 181 A CA 1.778 53.903 52.037 0.146 0.000 0.623 181 A CB -0.628 18.310 19.000 -0.105 0.000 0.818 181 A HN 0.299 nan 8.150 nan 0.000 0.443 182 Q N 0.205 119.973 119.800 -0.052 0.000 2.061 182 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 182 Q C 1.849 177.877 176.000 0.046 0.000 0.984 182 Q CA 2.024 57.808 55.803 -0.032 0.000 0.846 182 Q CB -0.642 28.074 28.738 -0.037 0.000 0.902 182 Q HN 0.652 nan 8.270 nan 0.000 0.421 183 L N -0.798 120.445 121.223 0.033 0.000 1.990 183 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 183 L C 2.376 179.259 176.870 0.022 0.000 1.072 183 L CA 1.461 56.316 54.840 0.025 0.000 0.755 183 L CB -0.799 41.268 42.059 0.013 0.000 0.889 183 L HN 0.142 nan 8.230 nan 0.000 0.432 184 V N -0.805 119.110 119.914 0.001 0.000 2.255 184 V HA -0.342 3.777 4.120 -0.001 0.000 0.247 184 V C 2.409 178.480 176.094 -0.037 0.000 1.051 184 V CA 2.055 64.289 62.300 -0.110 0.000 1.018 184 V CB -0.871 30.696 31.823 -0.426 0.000 0.641 184 V HN 0.419 nan 8.190 nan 0.000 0.445 185 H N 0.199 119.217 119.070 -0.087 0.000 2.319 185 H HA -0.193 4.362 4.556 -0.001 0.000 0.297 185 H C 2.302 177.642 175.328 0.020 0.000 1.097 185 H CA 2.181 58.232 56.048 0.005 0.000 1.285 185 H CB -0.276 29.519 29.762 0.056 0.000 1.368 185 H HN 0.351 nan 8.280 nan 0.000 0.495 186 K N 0.291 120.769 120.400 0.131 0.000 2.063 186 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 186 K C 1.888 178.510 176.600 0.036 0.000 1.048 186 K CA 1.480 57.810 56.287 0.071 0.000 0.928 186 K CB 0.197 32.727 32.500 0.049 0.000 0.713 186 K HN 0.192 nan 8.250 nan 0.000 0.442 187 E N 0.750 120.960 120.200 0.017 0.000 2.110 187 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 187 E C 2.023 178.621 176.600 -0.004 0.000 0.988 187 E CA 1.021 57.419 56.400 -0.003 0.000 0.804 187 E CB -0.167 29.523 29.700 -0.018 0.000 0.745 187 E HN 0.431 nan 8.360 nan 0.000 0.458 188 I N 0.441 121.015 120.570 0.006 0.000 2.226 188 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 188 I C 2.741 178.873 176.117 0.026 0.000 1.100 188 I CA 1.049 62.366 61.300 0.027 0.000 1.374 188 I CB -0.246 37.809 38.000 0.092 0.000 1.057 188 I HN 0.010 nan 8.210 nan 0.000 0.413 189 R N 1.225 121.748 120.500 0.038 0.000 2.092 189 R HA -0.195 4.144 4.340 -0.001 0.000 0.231 189 R C 2.343 178.651 176.300 0.013 0.000 1.119 189 R CA 1.407 57.531 56.100 0.041 0.000 0.970 189 R CB -0.071 30.262 30.300 0.055 0.000 0.864 189 R HN 0.212 nan 8.270 nan 0.000 0.440 190 K N 0.495 120.897 120.400 0.004 0.000 2.057 190 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 190 K C 1.962 178.548 176.600 -0.024 0.000 1.049 190 K CA 1.452 57.732 56.287 -0.011 0.000 0.931 190 K CB -0.056 32.438 32.500 -0.011 0.000 0.714 190 K HN 0.190 nan 8.250 nan 0.000 0.440 191 I N 0.509 121.060 120.570 -0.031 0.000 2.226 191 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 191 I C 2.124 178.210 176.117 -0.050 0.000 1.100 191 I CA 0.933 62.200 61.300 -0.054 0.000 1.374 191 I CB -0.153 37.795 38.000 -0.086 0.000 1.057 191 I HN 0.006 nan 8.210 nan 0.000 0.413 192 V N 0.941 120.840 119.914 -0.024 0.000 2.358 192 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 192 V C 2.520 178.593 176.094 -0.035 0.000 1.047 192 V CA 1.848 64.152 62.300 0.007 0.000 1.035 192 V CB -0.685 31.185 31.823 0.077 0.000 0.658 192 V HN 0.409 nan 8.190 nan 0.000 0.452 193 K N 0.234 120.608 120.400 -0.044 0.000 2.020 193 K HA -0.255 4.064 4.320 -0.001 0.000 0.212 193 K C 1.854 178.419 176.600 -0.059 0.000 1.050 193 K CA 2.207 58.456 56.287 -0.063 0.000 0.929 193 K CB -0.297 32.176 32.500 -0.045 0.000 0.714 193 K HN 0.456 nan 8.250 nan 0.000 0.443 194 D N -0.362 120.010 120.400 -0.046 0.000 2.219 194 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 194 D C 1.655 177.929 176.300 -0.043 0.000 0.970 194 D CA 1.731 55.706 54.000 -0.043 0.000 0.851 194 D CB 0.023 40.800 40.800 -0.039 0.000 0.943 194 D HN 0.511 nan 8.370 nan 0.000 0.488 195 T N -3.480 111.049 114.554 -0.043 0.000 3.069 195 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 195 T C 1.561 176.253 174.700 -0.014 0.000 1.053 195 T CA -0.152 61.928 62.100 -0.034 0.000 0.964 195 T CB -0.049 68.790 68.868 -0.048 0.000 1.005 195 T HN 0.092 nan 8.240 nan 0.000 0.532 196 C N -0.082 119.197 119.300 -0.035 0.000 4.491 196 C HA 0.723 5.182 4.460 -0.001 0.000 0.458 196 C C 1.175 176.077 174.990 -0.146 0.000 1.644 196 C CA -0.136 58.851 59.018 -0.051 0.000 2.151 196 C CB 0.190 27.930 27.740 -0.000 0.000 3.250 196 C HN 0.998 nan 8.230 nan 0.000 0.648 197 G N 0.969 109.685 108.800 -0.141 0.000 2.525 197 G HA2 0.002 3.961 3.960 -0.001 0.000 0.685 197 G HA3 0.002 3.961 3.960 -0.001 0.000 0.685 197 G C -0.073 174.728 174.900 -0.165 0.000 1.285 197 G CA 0.203 45.218 45.100 -0.143 0.000 0.849 197 G HN 0.197 nan 8.290 nan 0.000 0.653 198 E N 0.060 120.190 120.200 -0.116 0.000 2.077 198 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 198 E C 2.371 178.899 176.600 -0.119 0.000 0.989 198 E CA 1.424 57.765 56.400 -0.098 0.000 0.800 198 E CB -0.078 29.584 29.700 -0.064 0.000 0.746 198 E HN 0.384 nan 8.360 nan 0.000 0.452 199 K N 0.426 120.749 120.400 -0.128 0.000 2.020 199 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 199 K C 2.208 178.691 176.600 -0.196 0.000 1.050 199 K CA 1.553 57.764 56.287 -0.126 0.000 0.929 199 K CB -0.508 31.927 32.500 -0.108 0.000 0.714 199 K HN 0.150 nan 8.250 nan 0.000 0.443 200 Q N 0.378 119.953 119.800 -0.375 0.000 2.061 200 Q HA -0.085 4.254 4.340 -0.001 0.000 0.204 200 Q C 2.131 177.862 176.000 -0.448 0.000 0.984 200 Q CA 1.954 57.302 55.803 -0.758 0.000 0.846 200 Q CB -0.740 27.010 28.738 -1.647 0.000 0.902 200 Q HN 0.401 nan 8.270 nan 0.000 0.421 201 A N 1.139 123.785 122.820 -0.291 0.000 1.917 201 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 201 A C 1.767 179.338 177.584 -0.022 0.000 1.182 201 A CA 1.861 53.839 52.037 -0.098 0.000 0.633 201 A CB -0.619 18.336 19.000 -0.075 0.000 0.819 201 A HN 0.376 nan 8.150 nan 0.000 0.448 202 N N -1.009 117.668 118.700 -0.038 0.000 2.494 202 N HA -0.079 4.660 4.740 -0.001 0.000 0.182 202 N C 1.729 177.253 175.510 0.023 0.000 1.076 202 N CA 0.955 54.005 53.050 -0.000 0.000 0.908 202 N CB -0.029 38.450 38.487 -0.013 0.000 0.967 202 N HN 0.777 nan 8.380 nan 0.000 0.449 203 Q N 0.425 120.240 119.800 0.024 0.000 2.226 203 Q HA 0.157 4.496 4.340 -0.001 0.000 0.199 203 Q C 0.765 176.849 176.000 0.140 0.000 0.945 203 Q CA -0.006 55.841 55.803 0.074 0.000 0.861 203 Q CB 0.541 29.322 28.738 0.072 0.000 0.953 203 Q HN 0.235 nan 8.270 nan 0.000 0.490 204 I N 2.100 122.790 120.570 0.199 0.000 2.692 204 I HA 0.019 4.189 4.170 -0.001 0.000 0.284 204 I C -0.553 175.654 176.117 0.151 0.000 1.159 204 I CA -0.100 61.341 61.300 0.234 0.000 1.423 204 I CB 0.520 38.742 38.000 0.370 0.000 1.380 204 I HN 0.112 nan 8.210 nan 0.000 0.580 205 R N 7.267 127.833 120.500 0.109 0.000 2.368 205 R HA 0.568 4.907 4.340 -0.001 0.000 0.302 205 R C -0.991 175.352 176.300 0.072 0.000 1.002 205 R CA -0.217 55.938 56.100 0.092 0.000 0.929 205 R CB 1.051 31.390 30.300 0.064 0.000 1.073 205 R HN 0.518 nan 8.270 nan 0.000 0.464 206 I N 5.019 125.655 120.570 0.111 0.000 2.390 206 I HA 0.266 4.435 4.170 -0.001 0.000 0.283 206 I C -0.510 175.711 176.117 0.173 0.000 1.016 206 I CA -0.517 60.833 61.300 0.083 0.000 1.151 206 I CB 0.820 38.835 38.000 0.025 0.000 1.293 206 I HN 0.299 nan 8.210 nan 0.000 0.458 207 L N 5.153 126.452 121.223 0.126 0.000 2.399 207 L HA 0.392 4.731 4.340 -0.001 0.000 0.265 207 L C -0.521 176.580 176.870 0.384 0.000 1.089 207 L CA -0.908 54.059 54.840 0.213 0.000 0.802 207 L CB 0.702 42.836 42.059 0.124 0.000 1.180 207 L HN 0.421 nan 8.230 nan 0.000 0.454 208 Y N 0.224 120.720 120.300 0.326 0.000 2.327 208 Y HA 0.422 4.971 4.550 -0.001 0.000 0.336 208 Y C 0.821 176.839 175.900 0.197 0.000 1.035 208 Y CA -0.763 57.534 58.100 0.328 0.000 1.165 208 Y CB 1.604 40.226 38.460 0.271 0.000 1.181 208 Y HN 0.592 nan 8.280 nan 0.000 0.494 209 G N 3.958 112.428 108.800 -0.552 0.000 3.337 209 G HA2 0.275 4.234 3.960 -0.001 0.000 0.246 209 G HA3 0.275 4.234 3.960 -0.001 0.000 0.246 209 G C 0.544 175.029 174.900 -0.692 0.000 1.131 209 G CA 0.169 44.978 45.100 -0.486 0.000 0.773 209 G HN 0.987 nan 8.290 nan 0.000 0.544 210 G N 0.117 108.080 108.800 -1.396 0.000 2.508 210 G HA2 0.373 4.332 3.960 -0.001 0.000 0.278 210 G HA3 0.373 4.332 3.960 -0.001 0.000 0.278 210 G C 0.058 174.808 174.900 -0.250 0.000 1.389 210 G CA -0.261 44.355 45.100 -0.807 0.000 1.050 210 G HN 0.141 nan 8.290 nan 0.000 0.522 211 S N -0.862 114.806 115.700 -0.054 0.000 2.481 211 S HA 0.328 4.798 4.470 -0.001 0.000 0.282 211 S C 0.027 174.669 174.600 0.070 0.000 1.243 211 S CA -0.270 57.937 58.200 0.011 0.000 1.078 211 S CB 0.403 63.606 63.200 0.006 0.000 0.916 211 S HN 0.404 nan 8.310 nan 0.000 0.495 212 V N 5.356 125.276 119.914 0.009 0.000 2.555 212 V HA 0.595 4.714 4.120 -0.001 0.000 0.302 212 V C -0.262 175.782 176.094 -0.084 0.000 1.038 212 V CA -0.958 61.290 62.300 -0.085 0.000 0.887 212 V CB 1.869 33.530 31.823 -0.271 0.000 0.991 212 V HN 0.993 nan 8.190 nan 0.000 0.434 213 N N 0.441 119.079 118.700 -0.104 0.000 2.774 213 N HA 0.329 5.068 4.740 -0.001 0.000 0.264 213 N C 0.728 176.190 175.510 -0.079 0.000 1.415 213 N CA -0.199 52.818 53.050 -0.055 0.000 0.815 213 N CB 0.927 39.402 38.487 -0.020 0.000 1.514 213 N HN 0.483 nan 8.380 nan 0.000 0.523 214 T N -3.458 111.075 114.554 -0.036 0.000 2.869 214 T HA -0.201 4.148 4.350 -0.001 0.000 0.270 214 T C 1.095 175.770 174.700 -0.042 0.000 1.082 214 T CA 1.671 63.749 62.100 -0.038 0.000 1.123 214 T CB -0.318 68.547 68.868 -0.006 0.000 0.856 214 T HN 0.656 nan 8.240 nan 0.000 0.499 215 E N 1.989 122.167 120.200 -0.037 0.000 2.042 215 E HA -0.102 4.247 4.350 -0.001 0.000 0.189 215 E C 2.083 178.657 176.600 -0.043 0.000 0.974 215 E CA 1.012 57.393 56.400 -0.031 0.000 0.806 215 E CB -0.005 29.683 29.700 -0.020 0.000 0.769 215 E HN 0.697 nan 8.360 nan 0.000 0.451 216 N N 0.552 119.218 118.700 -0.058 0.000 2.412 216 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 216 N C 1.911 177.367 175.510 -0.090 0.000 1.101 216 N CA 0.964 53.974 53.050 -0.066 0.000 0.881 216 N CB -0.916 37.533 38.487 -0.063 0.000 0.969 216 N HN 0.356 nan 8.380 nan 0.000 0.459 217 C N -1.238 117.979 119.300 -0.138 0.000 2.413 217 C HA 0.012 4.471 4.460 -0.001 0.000 0.276 217 C C 2.606 177.617 174.990 0.036 0.000 1.248 217 C CA 0.713 59.629 59.018 -0.169 0.000 1.742 217 C CB -1.484 26.085 27.740 -0.285 0.000 2.017 217 C HN 0.393 nan 8.230 nan 0.000 0.481 218 S N 2.074 117.778 115.700 0.006 0.000 2.356 218 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 218 S C 2.280 176.887 174.600 0.011 0.000 1.032 218 S CA 2.048 60.260 58.200 0.020 0.000 1.005 218 S CB -0.547 62.655 63.200 0.004 0.000 0.867 218 S HN 0.958 nan 8.310 nan 0.000 0.449 219 S N 1.670 117.364 115.700 -0.011 0.000 2.399 219 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 219 S C 1.790 176.365 174.600 -0.041 0.000 1.022 219 S CA 0.865 59.050 58.200 -0.026 0.000 0.983 219 S CB -0.614 62.563 63.200 -0.039 0.000 0.803 219 S HN 0.395 nan 8.310 nan 0.000 0.480 220 L N 0.083 121.288 121.223 -0.030 0.000 2.049 220 L HA 0.122 4.461 4.340 -0.001 0.000 0.203 220 L C 2.588 179.444 176.870 -0.024 0.000 1.074 220 L CA 0.939 55.748 54.840 -0.052 0.000 0.749 220 L CB -0.536 41.527 42.059 0.007 0.000 0.907 220 L HN 0.256 nan 8.230 nan 0.000 0.439 221 I N -0.132 120.467 120.570 0.048 0.000 2.423 221 I HA -0.295 3.875 4.170 -0.001 0.000 0.254 221 I C 2.585 178.645 176.117 -0.095 0.000 1.151 221 I CA 1.348 62.554 61.300 -0.156 0.000 1.421 221 I CB -0.315 37.552 38.000 -0.222 0.000 1.079 221 I HN 0.292 nan 8.210 nan 0.000 0.431 222 Q N 0.361 120.145 119.800 -0.026 0.000 2.061 222 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 222 Q C 0.836 176.842 176.000 0.010 0.000 0.984 222 Q CA 0.911 56.719 55.803 0.008 0.000 0.846 222 Q CB -0.702 28.037 28.738 0.002 0.000 0.902 222 Q HN 0.543 nan 8.270 nan 0.000 0.421 223 Q N 1.415 121.199 119.800 -0.026 0.000 2.326 223 Q HA -0.107 4.232 4.340 -0.001 0.000 0.314 223 Q C 1.338 177.345 176.000 0.012 0.000 1.091 223 Q CA 0.308 56.094 55.803 -0.029 0.000 0.974 223 Q CB 0.348 29.032 28.738 -0.090 0.000 1.220 223 Q HN 0.246 nan 8.270 nan 0.000 0.398 224 E N 2.011 122.226 120.200 0.026 0.000 2.048 224 E HA -0.199 4.150 4.350 -0.001 0.000 0.202 224 E C 0.472 177.121 176.600 0.082 0.000 1.021 224 E CA 1.480 57.912 56.400 0.053 0.000 0.825 224 E CB 0.107 29.831 29.700 0.041 0.000 0.756 224 E HN 0.587 nan 8.360 nan 0.000 0.454 225 D N 0.039 120.492 120.400 0.087 0.000 2.319 225 D HA 0.100 4.739 4.640 -0.001 0.000 0.230 225 D C 0.212 176.661 176.300 0.248 0.000 1.094 225 D CA 0.110 54.206 54.000 0.160 0.000 0.856 225 D CB 0.380 41.291 40.800 0.185 0.000 0.915 225 D HN 0.146 nan 8.370 nan 0.000 0.517 226 I N 1.713 122.340 120.570 0.094 0.000 2.328 226 I HA 0.066 4.235 4.170 -0.001 0.000 0.287 226 I C 0.398 176.537 176.117 0.036 0.000 1.012 226 I CA -0.339 60.982 61.300 0.034 0.000 1.195 226 I CB 1.379 39.249 38.000 -0.216 0.000 1.350 226 I HN -0.297 nan 8.210 nan 0.000 0.464 227 D N 5.585 126.047 120.400 0.103 0.000 2.368 227 D HA 0.306 4.945 4.640 -0.001 0.000 0.218 227 D C 0.784 176.995 176.300 -0.148 0.000 1.112 227 D CA 0.310 54.387 54.000 0.128 0.000 0.834 227 D CB 1.165 42.115 40.800 0.250 0.000 0.953 227 D HN 0.796 nan 8.370 nan 0.000 0.505 228 G N 0.407 108.931 108.800 -0.462 0.000 2.339 228 G HA2 0.272 4.232 3.960 -0.001 0.000 0.275 228 G HA3 0.272 4.232 3.960 -0.001 0.000 0.275 228 G C -1.713 172.727 174.900 -0.766 0.000 1.323 228 G CA -0.990 43.578 45.100 -0.886 0.000 0.927 228 G HN 0.050 nan 8.290 nan 0.000 0.486 229 F N -1.870 118.173 119.950 0.155 0.000 2.711 229 F HA 0.796 5.322 4.527 -0.002 0.000 0.313 229 F C -0.884 175.028 175.800 0.186 0.000 1.141 229 F CA -1.445 56.660 58.000 0.176 0.000 0.941 229 F CB 1.580 40.687 39.000 0.178 0.000 1.349 229 F HN 0.586 nan 8.300 nan 0.000 0.464 230 L N 2.626 124.061 121.223 0.355 0.000 2.283 230 L HA 0.714 5.053 4.340 -0.001 0.000 0.281 230 L C -1.049 175.946 176.870 0.208 0.000 1.033 230 L CA -0.606 54.378 54.840 0.241 0.000 0.848 230 L CB 0.771 42.892 42.059 0.105 0.000 1.226 230 L HN 0.491 nan 8.230 nan 0.000 0.429 231 V N 5.367 125.430 119.914 0.248 0.000 2.546 231 V HA 0.638 4.757 4.120 -0.001 0.000 0.284 231 V C 0.980 177.152 176.094 0.130 0.000 1.050 231 V CA 0.219 62.631 62.300 0.186 0.000 0.981 231 V CB 0.801 32.803 31.823 0.297 0.000 0.990 231 V HN 0.858 nan 8.190 nan 0.000 0.474 232 G N 2.170 111.033 108.800 0.106 0.000 3.380 232 G HA2 0.051 4.010 3.960 -0.001 0.000 0.188 232 G HA3 0.051 4.010 3.960 -0.001 0.000 0.188 232 G C 0.934 175.890 174.900 0.094 0.000 1.892 232 G CA -0.040 45.121 45.100 0.103 0.000 0.912 232 G HN 0.588 nan 8.290 nan 0.000 0.609 233 N N 1.204 119.947 118.700 0.073 0.000 2.192 233 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 233 N C 2.255 177.801 175.510 0.060 0.000 1.013 233 N CA 1.303 54.384 53.050 0.052 0.000 0.863 233 N CB -0.383 38.127 38.487 0.038 0.000 0.990 233 N HN 0.360 nan 8.380 nan 0.000 0.430 234 A N 0.851 123.721 122.820 0.083 0.000 2.019 234 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 234 A C 2.246 179.939 177.584 0.182 0.000 1.164 234 A CA 1.654 53.766 52.037 0.125 0.000 0.644 234 A CB -0.493 18.583 19.000 0.126 0.000 0.805 234 A HN 0.450 nan 8.150 nan 0.000 0.449 235 S N -0.797 114.951 115.700 0.080 0.000 2.603 235 S HA 0.196 4.666 4.470 -0.001 0.000 0.220 235 S C 1.164 175.831 174.600 0.111 0.000 0.967 235 S CA 0.415 58.503 58.200 -0.187 0.000 0.920 235 S CB -0.356 62.570 63.200 -0.457 0.000 0.773 235 S HN 0.440 nan 8.310 nan 0.000 0.529 236 L N 0.015 121.263 121.223 0.041 0.000 2.607 236 L HA 0.368 4.707 4.340 -0.001 0.000 0.228 236 L C 0.467 177.284 176.870 -0.087 0.000 1.123 236 L CA 0.109 54.858 54.840 -0.152 0.000 0.890 236 L CB -0.011 41.937 42.059 -0.185 0.000 1.103 236 L HN 0.151 nan 8.230 nan 0.000 0.468 237 K N -0.341 120.106 120.400 0.079 0.000 2.281 237 K HA 0.277 4.596 4.320 -0.001 0.000 0.242 237 K C 0.396 177.145 176.600 0.249 0.000 0.971 237 K CA -0.656 55.690 56.287 0.099 0.000 0.834 237 K CB 1.896 34.454 32.500 0.097 0.000 1.181 237 K HN -0.105 nan 8.250 nan 0.000 0.435 238 E N 0.376 120.682 120.200 0.177 0.000 2.110 238 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 238 E C 1.470 178.259 176.600 0.315 0.000 0.988 238 E CA 1.596 58.151 56.400 0.258 0.000 0.804 238 E CB -0.036 29.742 29.700 0.131 0.000 0.745 238 E HN 0.613 nan 8.360 nan 0.000 0.458 239 S N 0.971 116.802 115.700 0.217 0.000 2.528 239 S HA -0.191 4.278 4.470 -0.001 0.000 0.244 239 S C 1.665 176.381 174.600 0.194 0.000 0.982 239 S CA 0.495 58.794 58.200 0.165 0.000 0.953 239 S CB -0.550 62.717 63.200 0.110 0.000 0.754 239 S HN 0.301 nan 8.310 nan 0.000 0.529 240 F N 3.795 123.832 119.950 0.146 0.000 2.202 240 F HA -0.147 4.380 4.527 -0.001 0.000 0.301 240 F C 2.197 177.986 175.800 -0.017 0.000 1.082 240 F CA 1.254 59.298 58.000 0.074 0.000 1.313 240 F CB -0.724 38.359 39.000 0.139 0.000 1.024 240 F HN 0.191 nan 8.300 nan 0.000 0.495 241 V N -1.608 118.277 119.914 -0.048 0.000 2.380 241 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 241 V C 2.090 178.073 176.094 -0.186 0.000 1.063 241 V CA 2.296 64.504 62.300 -0.153 0.000 1.055 241 V CB -1.107 30.764 31.823 0.079 0.000 0.657 241 V HN 0.216 nan 8.190 nan 0.000 0.455 242 D N 0.795 121.138 120.400 -0.095 0.000 2.117 242 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 242 D C 2.161 178.375 176.300 -0.143 0.000 0.987 242 D CA 2.019 55.971 54.000 -0.081 0.000 0.829 242 D CB -0.292 40.490 40.800 -0.029 0.000 0.961 242 D HN 0.534 nan 8.370 nan 0.000 0.460 243 I N 0.710 121.151 120.570 -0.216 0.000 2.335 243 I HA -0.229 3.940 4.170 -0.001 0.000 0.251 243 I C 2.334 178.292 176.117 -0.265 0.000 1.129 243 I CA 0.700 61.855 61.300 -0.242 0.000 1.402 243 I CB -0.172 37.660 38.000 -0.280 0.000 1.069 243 I HN -0.010 nan 8.210 nan 0.000 0.424 244 I N 0.664 120.946 120.570 -0.479 0.000 2.202 244 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 244 I C 2.506 178.471 176.117 -0.253 0.000 1.091 244 I CA 1.337 62.370 61.300 -0.446 0.000 1.368 244 I CB -0.418 37.218 38.000 -0.608 0.000 1.058 244 I HN 0.133 nan 8.210 nan 0.000 0.410 245 K N 0.927 121.215 120.400 -0.187 0.000 2.074 245 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 245 K C 2.150 178.718 176.600 -0.053 0.000 1.048 245 K CA 1.994 58.225 56.287 -0.093 0.000 0.926 245 K CB -0.348 32.119 32.500 -0.055 0.000 0.713 245 K HN 0.414 nan 8.250 nan 0.000 0.444 246 S N 0.110 115.783 115.700 -0.045 0.000 2.528 246 S HA -0.086 4.383 4.470 -0.001 0.000 0.244 246 S C 1.703 176.302 174.600 -0.000 0.000 0.982 246 S CA 1.004 59.203 58.200 -0.003 0.000 0.953 246 S CB -0.017 63.199 63.200 0.026 0.000 0.754 246 S HN 0.315 nan 8.310 nan 0.000 0.529 247 A N 0.066 122.868 122.820 -0.029 0.000 2.382 247 A HA 0.553 4.872 4.320 -0.001 0.000 0.228 247 A C 0.951 178.598 177.584 0.106 0.000 1.217 247 A CA -0.427 51.600 52.037 -0.016 0.000 0.923 247 A CB -0.130 18.785 19.000 -0.142 0.000 0.979 247 A HN 0.513 nan 8.150 nan 0.000 0.515 248 M N 0.000 119.613 119.600 0.022 0.000 2.572 248 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 248 M CA 0.000 55.317 55.300 0.029 0.000 0.988 248 M CB 0.000 32.602 32.600 0.004 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411