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 2duk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRTYDREGFK KRAACLCFRS EQEDEVLLVS SSRYPDQWIV PGGGMEPEEE DATA SEQUENCE PGGAAVREVY EEAGVKGKLG RLLGIFENQD RKHRTYVYVL TVTEILEDWE DATA SEQUENCE DSVNIGRKRE WFKVEDAIKV LQCHKPVHAE YLEKLKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.677 174.700 -0.039 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 R N 1.013 121.476 120.500 -0.061 0.000 2.577 2 R HA 0.746 5.264 4.340 0.297 0.000 0.269 2 R C 0.292 176.398 176.300 -0.323 0.000 1.084 2 R CA -0.601 55.378 56.100 -0.201 0.000 1.163 2 R CB 1.028 31.190 30.300 -0.230 0.000 1.100 2 R HN 0.326 nan 8.270 nan 0.000 0.547 3 T N 0.438 114.693 114.554 -0.499 0.000 2.906 3 T HA 0.578 5.106 4.350 0.297 0.000 0.295 3 T C -1.747 172.577 174.700 -0.626 0.000 1.061 3 T CA -0.632 61.230 62.100 -0.396 0.000 1.000 3 T CB 0.737 69.517 68.868 -0.146 0.000 1.103 3 T HN 0.374 nan 8.240 nan 0.000 0.486 4 Y N 1.445 121.800 120.300 0.091 0.000 2.442 4 Y HA 0.427 5.160 4.550 0.304 0.000 0.344 4 Y C 0.335 176.310 175.900 0.126 0.000 0.976 4 Y CA -1.183 56.985 58.100 0.114 0.000 1.040 4 Y CB 1.432 39.942 38.460 0.084 0.000 1.228 4 Y HN 0.742 nan 8.280 nan 0.000 0.451 5 D N 1.438 122.034 120.400 0.327 0.000 2.341 5 D HA -0.007 4.812 4.640 0.297 0.000 0.235 5 D C 1.217 177.647 176.300 0.216 0.000 1.265 5 D CA 0.004 54.166 54.000 0.270 0.000 0.888 5 D CB 0.915 41.934 40.800 0.364 0.000 1.192 5 D HN 0.665 nan 8.370 nan 0.000 0.462 6 R N 1.091 121.693 120.500 0.170 0.000 2.357 6 R HA -0.058 4.461 4.340 0.297 0.000 0.202 6 R C 0.437 176.814 176.300 0.129 0.000 1.047 6 R CA 1.002 57.179 56.100 0.128 0.000 1.034 6 R CB -0.242 30.117 30.300 0.099 0.000 0.875 6 R HN 0.526 nan 8.270 nan 0.000 0.473 7 E N -0.311 120.002 120.200 0.188 0.000 2.601 7 E HA 0.162 4.690 4.350 0.297 0.000 0.219 7 E C 0.248 176.878 176.600 0.050 0.000 0.964 7 E CA 0.231 56.733 56.400 0.170 0.000 1.050 7 E CB 1.258 31.142 29.700 0.305 0.000 1.068 7 E HN 0.552 nan 8.360 nan 0.000 0.496 8 G N 1.063 109.902 108.800 0.065 0.000 2.163 8 G HA2 -0.237 3.901 3.960 0.297 0.000 0.213 8 G HA3 -0.237 3.901 3.960 0.297 0.000 0.213 8 G C -0.198 174.681 174.900 -0.035 0.000 0.991 8 G CA -0.552 44.508 45.100 -0.067 0.000 0.653 8 G HN 0.146 nan 8.290 nan 0.000 0.518 9 F N 1.454 121.509 119.950 0.175 0.000 2.411 9 F HA 0.532 5.237 4.527 0.296 0.000 0.350 9 F C 0.861 176.852 175.800 0.319 0.000 1.114 9 F CA -0.639 57.489 58.000 0.212 0.000 1.135 9 F CB 1.419 40.507 39.000 0.147 0.000 1.120 9 F HN 0.081 nan 8.300 nan 0.000 0.495 10 K N 4.505 125.250 120.400 0.576 0.000 2.453 10 K HA 0.033 4.531 4.320 0.297 0.000 0.280 10 K C -0.451 176.300 176.600 0.252 0.000 1.045 10 K CA 0.022 56.532 56.287 0.371 0.000 1.059 10 K CB 0.261 33.004 32.500 0.405 0.000 0.901 10 K HN 0.491 nan 8.250 nan 0.000 0.475 11 K N 4.144 124.620 120.400 0.126 0.000 2.379 11 K HA 0.150 4.648 4.320 0.297 0.000 0.284 11 K C -0.134 176.523 176.600 0.095 0.000 1.044 11 K CA 0.030 56.412 56.287 0.158 0.000 0.974 11 K CB 0.874 33.465 32.500 0.152 0.000 0.962 11 K HN 0.504 nan 8.250 nan 0.000 0.474 12 R N 0.874 121.459 120.500 0.142 0.000 2.854 12 R HA 0.689 5.207 4.340 0.297 0.000 0.271 12 R C -1.538 174.862 176.300 0.166 0.000 0.994 12 R CA -0.792 55.355 56.100 0.078 0.000 0.945 12 R CB 2.138 32.431 30.300 -0.012 0.000 1.194 12 R HN 0.675 nan 8.270 nan 0.000 0.476 13 A N 1.017 123.899 122.820 0.104 0.000 2.422 13 A HA 0.853 5.351 4.320 0.297 0.000 0.302 13 A C -1.529 176.100 177.584 0.074 0.000 1.041 13 A CA -0.388 51.732 52.037 0.138 0.000 0.708 13 A CB 1.868 20.923 19.000 0.091 0.000 1.257 13 A HN 0.761 nan 8.150 nan 0.000 0.414 14 A N 0.025 122.893 122.820 0.081 0.000 2.524 14 A HA 0.902 5.400 4.320 0.297 0.000 0.286 14 A C -0.884 176.731 177.584 0.052 0.000 1.203 14 A CA -0.210 51.842 52.037 0.024 0.000 0.736 14 A CB 1.197 20.181 19.000 -0.027 0.000 1.322 14 A HN 2.414 nan 8.150 nan 0.000 0.424 15 C N 0.619 119.923 119.300 0.008 0.000 3.050 15 C HA 0.473 5.111 4.460 0.297 0.000 0.416 15 C C -1.607 173.344 174.990 -0.064 0.000 0.994 15 C CA -0.629 58.402 59.018 0.021 0.000 1.222 15 C CB -0.577 27.181 27.740 0.029 0.000 1.612 15 C HN 0.792 nan 8.230 nan 0.000 0.550 16 L N 5.542 126.698 121.223 -0.111 0.000 2.342 16 L HA 0.299 4.817 4.340 0.297 0.000 0.285 16 L C 0.248 176.804 176.870 -0.523 0.000 1.095 16 L CA -0.081 54.569 54.840 -0.317 0.000 0.843 16 L CB 0.220 42.065 42.059 -0.357 0.000 1.201 16 L HN 0.683 nan 8.230 nan 0.000 0.445 17 C N 4.211 123.268 119.300 -0.406 0.000 2.373 17 C HA 0.446 5.084 4.460 0.297 0.000 0.354 17 C C 0.275 175.174 174.990 -0.152 0.000 1.249 17 C CA -0.675 58.206 59.018 -0.228 0.000 1.784 17 C CB -1.097 26.541 27.740 -0.171 0.000 2.408 17 C HN 0.395 nan 8.230 nan 0.000 0.542 18 F N 1.743 121.843 119.950 0.250 0.000 2.470 18 F HA 0.500 5.210 4.527 0.305 0.000 0.329 18 F C 1.262 177.190 175.800 0.214 0.000 1.072 18 F CA -1.081 57.080 58.000 0.267 0.000 0.989 18 F CB 1.034 40.110 39.000 0.128 0.000 1.193 18 F HN 0.392 nan 8.300 nan 0.000 0.481 19 R N 0.449 121.048 120.500 0.165 0.000 2.276 19 R HA 0.217 4.735 4.340 0.297 0.000 0.196 19 R C -0.268 175.980 176.300 -0.086 0.000 0.961 19 R CA 0.500 56.458 56.100 -0.236 0.000 1.024 19 R CB 0.098 29.837 30.300 -0.936 0.000 0.940 19 R HN 0.542 nan 8.270 nan 0.000 0.480 20 S N -1.580 114.124 115.700 0.007 0.000 2.565 20 S HA 0.202 4.850 4.470 0.297 0.000 0.269 20 S C -0.142 174.451 174.600 -0.011 0.000 1.153 20 S CA -0.742 57.448 58.200 -0.017 0.000 0.835 20 S CB 1.278 64.435 63.200 -0.072 0.000 1.122 20 S HN 0.185 nan 8.310 nan 0.000 0.462 21 E N 1.399 121.585 120.200 -0.022 0.000 2.273 21 E HA -0.204 4.324 4.350 0.297 0.000 0.198 21 E C 1.748 178.280 176.600 -0.114 0.000 1.002 21 E CA 1.355 57.728 56.400 -0.044 0.000 0.828 21 E CB -0.101 29.582 29.700 -0.027 0.000 0.747 21 E HN 0.738 nan 8.360 nan 0.000 0.491 22 Q N 0.479 120.208 119.800 -0.119 0.000 2.364 22 Q HA -0.114 4.404 4.340 0.297 0.000 0.207 22 Q C -0.085 175.757 176.000 -0.263 0.000 0.970 22 Q CA 0.632 56.346 55.803 -0.148 0.000 0.888 22 Q CB -0.460 28.216 28.738 -0.104 0.000 0.951 22 Q HN 0.199 nan 8.270 nan 0.000 0.469 23 E N 0.548 120.500 120.200 -0.413 0.000 2.389 23 E HA -0.246 4.282 4.350 0.297 0.000 0.243 23 E C -0.623 175.693 176.600 -0.473 0.000 1.154 23 E CA 0.686 56.475 56.400 -1.019 0.000 0.723 23 E CB -1.165 27.678 29.700 -1.429 0.000 1.261 23 E HN 0.520 nan 8.360 nan 0.000 0.390 24 D N 0.488 120.810 120.400 -0.131 0.000 2.216 24 D HA 0.014 4.833 4.640 0.297 0.000 0.208 24 D C 0.161 176.542 176.300 0.134 0.000 0.960 24 D CA 0.926 54.921 54.000 -0.009 0.000 0.861 24 D CB 0.397 41.175 40.800 -0.036 0.000 0.985 24 D HN 0.289 nan 8.370 nan 0.000 0.493 25 E N 0.503 120.833 120.200 0.218 0.000 2.191 25 E HA 0.410 4.939 4.350 0.297 0.000 0.263 25 E C -1.336 175.629 176.600 0.609 0.000 0.881 25 E CA -0.553 56.033 56.400 0.310 0.000 0.757 25 E CB 3.167 32.909 29.700 0.069 0.000 1.147 25 E HN -0.162 nan 8.360 nan 0.000 0.414 26 V N 4.076 124.311 119.914 0.536 0.000 2.547 26 V HA 0.382 4.680 4.120 0.297 0.000 0.299 26 V C -0.991 175.200 176.094 0.160 0.000 1.040 26 V CA -0.871 61.606 62.300 0.295 0.000 0.913 26 V CB 1.618 33.442 31.823 0.002 0.000 0.992 26 V HN 0.557 nan 8.190 nan 0.000 0.449 27 L N 6.947 127.995 121.223 -0.290 0.000 2.257 27 L HA 0.586 5.104 4.340 0.297 0.000 0.290 27 L C -0.806 175.854 176.870 -0.350 0.000 1.044 27 L CA 0.332 54.724 54.840 -0.748 0.000 0.810 27 L CB 0.836 42.123 42.059 -1.286 0.000 1.193 27 L HN 0.612 nan 8.230 nan 0.000 0.425 28 L N 5.668 126.774 121.223 -0.194 0.000 2.352 28 L HA 0.736 5.255 4.340 0.297 0.000 0.269 28 L C -0.149 176.867 176.870 0.245 0.000 1.034 28 L CA -0.492 54.365 54.840 0.028 0.000 0.806 28 L CB 1.858 43.963 42.059 0.077 0.000 1.244 28 L HN 0.505 nan 8.230 nan 0.000 0.447 29 V N -2.227 117.931 119.914 0.407 0.000 3.019 29 V HA 0.680 4.978 4.120 0.297 0.000 0.317 29 V C 0.098 176.401 176.094 0.348 0.000 1.094 29 V CA -0.790 61.773 62.300 0.439 0.000 1.000 29 V CB 1.666 33.602 31.823 0.188 0.000 1.060 29 V HN 0.656 nan 8.190 nan 0.000 0.443 30 S N 1.578 117.256 115.700 -0.036 0.000 2.564 30 S HA 0.312 4.961 4.470 0.297 0.000 0.278 30 S C 0.411 174.951 174.600 -0.101 0.000 1.333 30 S CA 0.087 58.091 58.200 -0.327 0.000 1.048 30 S CB 0.966 63.917 63.200 -0.416 0.000 0.900 30 S HN 1.130 nan 8.310 nan 0.000 0.505 31 S N 1.747 117.387 115.700 -0.099 0.000 2.573 31 S HA 0.080 4.728 4.470 0.297 0.000 0.277 31 S C 1.421 176.002 174.600 -0.032 0.000 1.346 31 S CA -0.207 57.988 58.200 -0.009 0.000 1.034 31 S CB 0.794 64.021 63.200 0.045 0.000 0.879 31 S HN 0.729 nan 8.310 nan 0.000 0.528 32 S N 2.661 118.351 115.700 -0.018 0.000 2.387 32 S HA 0.062 4.711 4.470 0.297 0.000 0.221 32 S C 2.030 176.558 174.600 -0.121 0.000 1.041 32 S CA 0.194 58.365 58.200 -0.048 0.000 0.959 32 S CB -0.260 62.929 63.200 -0.019 0.000 0.843 32 S HN 0.705 nan 8.310 nan 0.000 0.488 33 R N 0.008 120.401 120.500 -0.177 0.000 2.096 33 R HA 0.029 4.547 4.340 0.297 0.000 0.235 33 R C -0.108 175.746 176.300 -0.743 0.000 1.127 33 R CA 0.990 56.815 56.100 -0.460 0.000 0.968 33 R CB -0.584 29.419 30.300 -0.496 0.000 0.861 33 R HN 0.539 nan 8.270 nan 0.000 0.440 34 Y N 0.119 120.377 120.300 -0.070 0.000 2.609 34 Y HA 0.262 4.991 4.550 0.297 0.000 0.350 34 Y C -1.619 174.189 175.900 -0.153 0.000 1.050 34 Y CA -2.117 55.904 58.100 -0.131 0.000 1.290 34 Y CB 1.696 40.016 38.460 -0.234 0.000 1.094 34 Y HN -0.064 nan 8.280 nan 0.000 0.583 35 P HA -0.249 nan 4.420 nan 0.000 0.218 35 P C 0.946 178.152 177.300 -0.157 0.000 1.146 35 P CA 1.550 64.589 63.100 -0.102 0.000 0.820 35 P CB 0.527 32.177 31.700 -0.084 0.000 0.778 36 D N -0.948 119.384 120.400 -0.114 0.000 2.352 36 D HA 0.008 4.827 4.640 0.297 0.000 0.232 36 D C 0.728 176.907 176.300 -0.202 0.000 1.055 36 D CA 0.534 54.448 54.000 -0.144 0.000 0.891 36 D CB 0.369 41.114 40.800 -0.092 0.000 0.897 36 D HN 0.330 nan 8.370 nan 0.000 0.529 37 Q N -1.395 118.256 119.800 -0.249 0.000 2.892 37 Q HA 0.447 4.965 4.340 0.297 0.000 0.307 37 Q C -1.164 174.597 176.000 -0.398 0.000 1.039 37 Q CA -0.881 54.773 55.803 -0.247 0.000 0.792 37 Q CB 1.697 30.368 28.738 -0.111 0.000 1.504 37 Q HN 0.001 nan 8.270 nan 0.000 0.487 38 W N 1.107 122.399 121.300 -0.014 0.000 2.719 38 W HA 0.738 5.571 4.660 0.289 0.000 0.352 38 W C -0.455 176.054 176.519 -0.016 0.000 1.085 38 W CA -0.470 56.868 57.345 -0.011 0.000 1.187 38 W CB 1.179 30.602 29.460 -0.062 0.000 1.417 38 W HN 0.479 nan 8.180 nan 0.000 0.557 39 I N -1.700 119.061 120.570 0.318 0.000 3.093 39 I HA 0.571 4.919 4.170 0.297 0.000 0.308 39 I C -1.271 174.979 176.117 0.221 0.000 1.303 39 I CA -1.527 59.926 61.300 0.256 0.000 0.975 39 I CB 1.562 39.711 38.000 0.248 0.000 1.286 39 I HN -0.007 nan 8.210 nan 0.000 0.459 40 V N 4.310 124.357 119.914 0.222 0.000 2.405 40 V HA 0.280 4.578 4.120 0.297 0.000 0.264 40 V C -1.818 174.287 176.094 0.017 0.000 1.048 40 V CA -1.190 61.130 62.300 0.033 0.000 0.966 40 V CB 0.194 31.969 31.823 -0.080 0.000 1.015 40 V HN 0.622 nan 8.190 nan 0.000 0.477 41 P HA 0.313 nan 4.420 nan 0.000 0.266 41 P C 0.197 177.497 177.300 0.000 0.000 1.193 41 P CA 0.595 63.701 63.100 0.010 0.000 0.770 41 P CB 0.779 32.455 31.700 -0.039 0.000 0.836 42 G N -0.436 108.375 108.800 0.019 0.000 2.339 42 G HA2 0.531 4.670 3.960 0.297 0.000 0.302 42 G HA3 0.531 4.670 3.960 0.297 0.000 0.302 42 G C -1.218 173.696 174.900 0.023 0.000 1.425 42 G CA -0.007 45.102 45.100 0.015 0.000 0.899 42 G HN 0.769 nan 8.290 nan 0.000 0.619 43 G N -1.627 107.180 108.800 0.011 0.000 2.495 43 G HA2 0.777 4.916 3.960 0.297 0.000 0.294 43 G HA3 0.777 4.916 3.960 0.297 0.000 0.294 43 G C 0.160 175.048 174.900 -0.020 0.000 1.397 43 G CA 0.407 45.505 45.100 -0.002 0.000 0.790 43 G HN 1.746 nan 8.290 nan 0.000 0.486 44 G N -0.539 108.239 108.800 -0.036 0.000 2.491 44 G HA2 0.439 4.577 3.960 0.297 0.000 0.238 44 G HA3 0.439 4.577 3.960 0.297 0.000 0.238 44 G C 0.399 175.276 174.900 -0.037 0.000 1.277 44 G CA -0.246 44.826 45.100 -0.047 0.000 0.851 44 G HN 0.563 nan 8.290 nan 0.000 0.573 45 M N 1.294 120.872 119.600 -0.037 0.000 2.217 45 M HA 0.165 4.824 4.480 0.297 0.000 0.354 45 M C 0.622 176.884 176.300 -0.065 0.000 1.225 45 M CA 0.296 55.567 55.300 -0.048 0.000 1.137 45 M CB 0.975 33.548 32.600 -0.044 0.000 1.576 45 M HN 0.563 nan 8.290 nan 0.000 0.461 46 E N 3.236 123.401 120.200 -0.058 0.000 2.342 46 E HA 0.130 4.659 4.350 0.297 0.000 0.257 46 E C -1.627 174.944 176.600 -0.049 0.000 1.150 46 E CA -1.644 54.725 56.400 -0.052 0.000 0.926 46 E CB 0.570 30.245 29.700 -0.041 0.000 1.074 46 E HN 0.382 nan 8.360 nan 0.000 0.449 47 P HA -0.248 nan 4.420 nan 0.000 0.225 47 P C -0.358 176.929 177.300 -0.022 0.000 1.154 47 P CA 1.720 64.805 63.100 -0.024 0.000 0.885 47 P CB 0.182 31.873 31.700 -0.015 0.000 0.785 48 E N -1.342 118.840 120.200 -0.031 0.000 2.956 48 E HA 0.110 4.639 4.350 0.297 0.000 0.353 48 E C -0.904 175.667 176.600 -0.049 0.000 1.131 48 E CA -0.130 56.250 56.400 -0.034 0.000 0.851 48 E CB 0.258 29.944 29.700 -0.023 0.000 1.500 48 E HN 0.133 nan 8.360 nan 0.000 0.384 49 E N 1.321 121.482 120.200 -0.065 0.000 2.242 49 E HA 0.237 4.766 4.350 0.297 0.000 0.275 49 E C -0.515 176.016 176.600 -0.115 0.000 1.002 49 E CA -0.636 55.711 56.400 -0.087 0.000 0.841 49 E CB 1.628 31.272 29.700 -0.093 0.000 1.109 49 E HN 0.302 nan 8.360 nan 0.000 0.394 50 E N 3.001 123.125 120.200 -0.126 0.000 2.354 50 E HA 0.026 4.555 4.350 0.297 0.000 0.269 50 E C -1.572 174.887 176.600 -0.236 0.000 1.036 50 E CA -1.711 54.592 56.400 -0.161 0.000 0.876 50 E CB 0.678 30.305 29.700 -0.122 0.000 1.009 50 E HN 0.313 nan 8.360 nan 0.000 0.416 51 P HA -0.248 nan 4.420 nan 0.000 0.218 51 P C 1.330 178.445 177.300 -0.307 0.000 1.154 51 P CA 1.628 64.450 63.100 -0.463 0.000 0.872 51 P CB 0.005 31.190 31.700 -0.858 0.000 0.790 52 G N -0.206 108.373 108.800 -0.368 0.000 2.440 52 G HA2 -0.230 3.909 3.960 0.297 0.000 0.218 52 G HA3 -0.230 3.909 3.960 0.297 0.000 0.218 52 G C 1.901 176.561 174.900 -0.399 0.000 1.154 52 G CA 1.095 45.813 45.100 -0.637 0.000 0.767 52 G HN 0.408 nan 8.290 nan 0.000 0.552 53 G N 1.103 109.751 108.800 -0.252 0.000 2.446 53 G HA2 0.009 4.147 3.960 0.297 0.000 0.217 53 G HA3 0.009 4.147 3.960 0.297 0.000 0.217 53 G C 2.045 176.848 174.900 -0.161 0.000 1.168 53 G CA 1.600 46.592 45.100 -0.180 0.000 0.771 53 G HN 0.676 nan 8.290 nan 0.000 0.551 54 A N 0.920 123.647 122.820 -0.155 0.000 1.969 54 A HA 0.386 4.884 4.320 0.297 0.000 0.218 54 A C 2.765 180.293 177.584 -0.093 0.000 1.169 54 A CA 1.937 53.912 52.037 -0.104 0.000 0.635 54 A CB -0.666 18.282 19.000 -0.087 0.000 0.810 54 A HN 0.743 nan 8.150 nan 0.000 0.445 55 A N -0.173 122.556 122.820 -0.153 0.000 1.842 55 A HA -0.101 4.397 4.320 0.297 0.000 0.217 55 A C 2.197 179.720 177.584 -0.103 0.000 1.206 55 A CA 2.089 54.043 52.037 -0.139 0.000 0.630 55 A CB -1.328 17.452 19.000 -0.366 0.000 0.839 55 A HN 0.453 nan 8.150 nan 0.000 0.447 56 V N 0.489 120.316 119.914 -0.145 0.000 2.250 56 V HA -0.334 3.964 4.120 0.297 0.000 0.250 56 V C 2.762 178.839 176.094 -0.030 0.000 1.060 56 V CA 2.641 64.892 62.300 -0.083 0.000 1.030 56 V CB -0.887 30.869 31.823 -0.113 0.000 0.643 56 V HN 0.706 nan 8.190 nan 0.000 0.445 57 R N -0.385 120.080 120.500 -0.058 0.000 2.105 57 R HA -0.202 4.316 4.340 0.297 0.000 0.239 57 R C 2.288 178.616 176.300 0.047 0.000 1.135 57 R CA 1.740 57.824 56.100 -0.026 0.000 0.967 57 R CB -0.202 30.066 30.300 -0.054 0.000 0.861 57 R HN 0.493 nan 8.270 nan 0.000 0.442 58 E N 0.348 120.560 120.200 0.019 0.000 2.031 58 E HA -0.159 4.369 4.350 0.297 0.000 0.193 58 E C 2.113 178.736 176.600 0.039 0.000 0.994 58 E CA 1.718 58.137 56.400 0.032 0.000 0.800 58 E CB -0.506 29.200 29.700 0.011 0.000 0.752 58 E HN 0.414 nan 8.360 nan 0.000 0.447 59 V N -0.821 119.103 119.914 0.017 0.000 2.407 59 V HA -0.270 4.028 4.120 0.297 0.000 0.248 59 V C 2.269 178.351 176.094 -0.019 0.000 1.055 59 V CA 1.765 64.049 62.300 -0.027 0.000 1.049 59 V CB -1.121 30.672 31.823 -0.049 0.000 0.662 59 V HN 0.139 nan 8.190 nan 0.000 0.455 60 Y N 1.789 122.051 120.300 -0.063 0.000 2.097 60 Y HA -0.220 4.322 4.550 -0.013 0.000 0.282 60 Y C 2.752 178.662 175.900 0.016 0.000 1.152 60 Y CA 2.684 60.763 58.100 -0.035 0.000 1.136 60 Y CB -0.111 38.343 38.460 -0.010 0.000 0.975 60 Y HN 0.321 nan 8.280 nan 0.000 0.498 61 E N -0.580 119.753 120.200 0.221 0.000 2.072 61 E HA -0.178 4.350 4.350 0.297 0.000 0.191 61 E C 2.084 178.819 176.600 0.225 0.000 0.985 61 E CA 1.417 57.943 56.400 0.209 0.000 0.801 61 E CB -0.052 29.748 29.700 0.168 0.000 0.750 61 E HN 0.612 nan 8.360 nan 0.000 0.452 62 E N 0.203 120.473 120.200 0.116 0.000 2.057 62 E HA -0.011 4.517 4.350 0.297 0.000 0.190 62 E C 1.988 178.578 176.600 -0.017 0.000 0.969 62 E CA 0.780 57.252 56.400 0.121 0.000 0.812 62 E CB 0.034 29.772 29.700 0.064 0.000 0.777 62 E HN 0.149 nan 8.360 nan 0.000 0.455 63 A N 0.491 123.142 122.820 -0.282 0.000 1.984 63 A HA 0.260 4.758 4.320 0.297 0.000 0.214 63 A C 1.612 178.419 177.584 -1.296 0.000 1.173 63 A CA 0.964 52.621 52.037 -0.633 0.000 0.673 63 A CB -0.122 18.630 19.000 -0.413 0.000 0.830 63 A HN 0.317 nan 8.150 nan 0.000 0.453 64 G N -0.514 107.767 108.800 -0.865 0.000 2.326 64 G HA2 0.049 4.188 3.960 0.297 0.000 0.286 64 G HA3 0.049 4.188 3.960 0.297 0.000 0.286 64 G C 0.077 174.644 174.900 -0.555 0.000 1.096 64 G CA 0.623 45.286 45.100 -0.727 0.000 1.003 64 G HN 1.785 nan 8.290 nan 0.000 0.503 65 V N -4.023 115.662 119.914 -0.382 0.000 3.158 65 V HA 0.997 5.295 4.120 0.297 0.000 0.311 65 V C -0.197 175.879 176.094 -0.029 0.000 1.181 65 V CA -1.293 60.889 62.300 -0.197 0.000 1.054 65 V CB 2.404 34.135 31.823 -0.153 0.000 1.085 65 V HN 0.522 nan 8.190 nan 0.000 0.446 66 K N -0.315 120.112 120.400 0.046 0.000 2.535 66 K HA 0.754 5.252 4.320 0.297 0.000 0.251 66 K C -0.551 176.097 176.600 0.080 0.000 0.942 66 K CA 0.181 56.542 56.287 0.124 0.000 0.798 66 K CB 2.020 34.639 32.500 0.198 0.000 1.267 66 K HN 1.518 nan 8.250 nan 0.000 0.434 67 G N 1.911 110.752 108.800 0.067 0.000 2.548 67 G HA2 0.208 4.346 3.960 0.297 0.000 0.301 67 G HA3 0.208 4.346 3.960 0.297 0.000 0.301 67 G C -1.708 173.222 174.900 0.049 0.000 1.349 67 G CA -0.765 44.372 45.100 0.061 0.000 0.792 67 G HN 0.373 nan 8.290 nan 0.000 0.481 68 K N 0.673 121.108 120.400 0.057 0.000 2.310 68 K HA 0.270 4.768 4.320 0.297 0.000 0.290 68 K C -0.284 176.354 176.600 0.064 0.000 1.077 68 K CA -0.560 55.758 56.287 0.051 0.000 0.922 68 K CB 0.587 33.119 32.500 0.053 0.000 1.057 68 K HN 0.320 nan 8.250 nan 0.000 0.479 69 L N 5.023 126.270 121.223 0.041 0.000 2.597 69 L HA 0.094 4.613 4.340 0.297 0.000 0.271 69 L C 0.562 177.496 176.870 0.106 0.000 1.157 69 L CA 0.782 55.652 54.840 0.051 0.000 0.928 69 L CB 0.370 42.411 42.059 -0.030 0.000 1.216 69 L HN 0.747 nan 8.230 nan 0.000 0.481 70 G N 5.572 114.468 108.800 0.161 0.000 2.714 70 G HA2 0.320 4.458 3.960 0.297 0.000 0.197 70 G HA3 0.320 4.458 3.960 0.297 0.000 0.197 70 G C -0.278 174.748 174.900 0.209 0.000 1.449 70 G CA -0.697 44.500 45.100 0.161 0.000 1.065 70 G HN 0.812 nan 8.290 nan 0.000 0.575 71 R N -0.807 119.782 120.500 0.150 0.000 2.774 71 R HA 0.280 4.798 4.340 0.297 0.000 0.269 71 R C -0.148 176.150 176.300 -0.004 0.000 1.068 71 R CA -0.726 55.430 56.100 0.094 0.000 1.180 71 R CB 0.388 30.713 30.300 0.043 0.000 1.077 71 R HN 0.295 nan 8.270 nan 0.000 0.513 72 L N 3.771 124.883 121.223 -0.186 0.000 2.433 72 L HA 0.006 4.525 4.340 0.297 0.000 0.284 72 L C 0.899 177.605 176.870 -0.273 0.000 1.120 72 L CA 0.055 54.556 54.840 -0.565 0.000 0.879 72 L CB 0.416 42.215 42.059 -0.432 0.000 1.232 72 L HN 0.818 nan 8.230 nan 0.000 0.454 73 L N 5.467 126.568 121.223 -0.204 0.000 2.081 73 L HA 0.090 4.608 4.340 0.297 0.000 0.212 73 L C 0.951 177.795 176.870 -0.043 0.000 1.080 73 L CA 1.651 56.471 54.840 -0.033 0.000 0.754 73 L CB -0.302 41.798 42.059 0.069 0.000 0.893 73 L HN 0.865 nan 8.230 nan 0.000 0.433 74 G N -2.166 106.551 108.800 -0.138 0.000 2.347 74 G HA2 0.262 4.400 3.960 0.297 0.000 0.303 74 G HA3 0.262 4.400 3.960 0.297 0.000 0.303 74 G C -1.518 173.128 174.900 -0.425 0.000 1.481 74 G CA -0.737 44.157 45.100 -0.342 0.000 0.914 74 G HN -0.062 nan 8.290 nan 0.000 0.638 75 I N 0.592 120.825 120.570 -0.562 0.000 2.342 75 I HA 0.496 4.845 4.170 0.297 0.000 0.291 75 I C -0.545 175.208 176.117 -0.607 0.000 1.010 75 I CA -1.078 59.896 61.300 -0.543 0.000 1.308 75 I CB 0.231 37.890 38.000 -0.568 0.000 1.400 75 I HN 0.301 nan 8.210 nan 0.000 0.488 76 F N 4.295 124.095 119.950 -0.250 0.000 2.427 76 F HA 0.383 5.088 4.527 0.296 0.000 0.348 76 F C 0.840 176.610 175.800 -0.051 0.000 1.125 76 F CA -0.632 57.305 58.000 -0.105 0.000 0.989 76 F CB 1.403 40.389 39.000 -0.023 0.000 1.165 76 F HN 0.485 nan 8.300 nan 0.000 0.442 77 E N 2.123 122.368 120.200 0.075 0.000 2.312 77 E HA 0.266 4.794 4.350 0.297 0.000 0.259 77 E C -0.832 175.868 176.600 0.166 0.000 1.122 77 E CA -0.512 55.897 56.400 0.015 0.000 0.922 77 E CB 0.929 30.566 29.700 -0.105 0.000 1.109 77 E HN 0.531 nan 8.360 nan 0.000 0.442 78 N N 1.591 120.409 118.700 0.197 0.000 2.572 78 N HA -0.006 4.912 4.740 0.297 0.000 0.287 78 N C -1.578 174.045 175.510 0.189 0.000 1.136 78 N CA -0.152 53.019 53.050 0.202 0.000 0.900 78 N CB 1.463 40.107 38.487 0.261 0.000 1.484 78 N HN 0.564 nan 8.380 nan 0.000 0.526 79 Q N 1.919 121.803 119.800 0.139 0.000 2.302 79 Q HA 0.337 4.855 4.340 0.297 0.000 0.332 79 Q C -1.016 175.008 176.000 0.041 0.000 0.913 79 Q CA -0.265 55.606 55.803 0.113 0.000 1.098 79 Q CB 0.238 29.058 28.738 0.136 0.000 1.236 79 Q HN 0.290 nan 8.270 nan 0.000 0.436 80 D N 0.685 121.094 120.400 0.015 0.000 2.480 80 D HA 0.148 4.967 4.640 0.297 0.000 0.243 80 D C -0.104 176.167 176.300 -0.047 0.000 1.120 80 D CA -0.098 53.896 54.000 -0.010 0.000 0.835 80 D CB 0.855 41.652 40.800 -0.006 0.000 1.204 80 D HN 0.213 nan 8.370 nan 0.000 0.513 81 R N 1.123 121.563 120.500 -0.100 0.000 2.985 81 R HA 0.151 4.669 4.340 0.297 0.000 0.259 81 R C -0.629 175.395 176.300 -0.459 0.000 1.815 81 R CA -0.428 55.491 56.100 -0.300 0.000 1.278 81 R CB 1.581 31.702 30.300 -0.298 0.000 1.403 81 R HN -0.204 nan 8.270 nan 0.000 0.534 82 K N 3.088 123.357 120.400 -0.218 0.000 2.036 82 K HA -0.089 4.409 4.320 0.297 0.000 0.246 82 K C -0.647 176.100 176.600 0.246 0.000 1.189 82 K CA 0.827 57.109 56.287 -0.008 0.000 1.255 82 K CB -0.043 32.353 32.500 -0.173 0.000 0.909 82 K HN 0.399 nan 8.250 nan 0.000 0.382 83 H N 1.998 121.345 119.070 0.462 0.000 2.894 83 H HA 0.536 5.274 4.556 0.304 0.000 0.368 83 H C -0.604 174.869 175.328 0.243 0.000 1.181 83 H CA -0.837 55.419 56.048 0.347 0.000 1.146 83 H CB 1.641 31.544 29.762 0.235 0.000 1.839 83 H HN 0.379 nan 8.280 nan 0.000 0.557 84 R N 0.517 121.180 120.500 0.272 0.000 2.510 84 R HA 0.405 4.923 4.340 0.297 0.000 0.287 84 R C -1.212 175.118 176.300 0.051 0.000 1.084 84 R CA -0.500 55.619 56.100 0.031 0.000 0.934 84 R CB 1.927 32.128 30.300 -0.165 0.000 1.201 84 R HN 0.521 nan 8.270 nan 0.000 0.431 85 T N 3.142 117.714 114.554 0.030 0.000 2.786 85 T HA 0.302 4.830 4.350 0.297 0.000 0.283 85 T C -0.756 173.937 174.700 -0.012 0.000 0.992 85 T CA -0.479 61.656 62.100 0.059 0.000 0.954 85 T CB 0.437 69.343 68.868 0.064 0.000 0.934 85 T HN 0.292 nan 8.240 nan 0.000 0.440 86 Y N 2.159 122.473 120.300 0.023 0.000 2.587 86 Y HA 0.352 5.082 4.550 0.299 0.000 0.344 86 Y C 0.583 176.499 175.900 0.026 0.000 1.061 86 Y CA -0.426 57.686 58.100 0.021 0.000 1.370 86 Y CB 0.371 38.938 38.460 0.180 0.000 1.163 86 Y HN 0.306 nan 8.280 nan 0.000 0.527 87 V N 6.280 126.174 119.914 -0.034 0.000 2.398 87 V HA 0.416 4.714 4.120 0.297 0.000 0.286 87 V C -1.049 174.947 176.094 -0.163 0.000 1.026 87 V CA -0.743 61.499 62.300 -0.096 0.000 0.868 87 V CB 0.623 32.168 31.823 -0.464 0.000 0.982 87 V HN 0.592 nan 8.190 nan 0.000 0.443 88 Y N 4.016 124.310 120.300 -0.009 0.000 2.621 88 Y HA 0.693 5.432 4.550 0.315 0.000 0.334 88 Y C 0.179 176.098 175.900 0.030 0.000 1.074 88 Y CA -0.804 57.313 58.100 0.028 0.000 1.149 88 Y CB 2.086 40.562 38.460 0.026 0.000 1.302 88 Y HN 0.538 nan 8.280 nan 0.000 0.501 89 V N 1.134 121.196 119.914 0.246 0.000 2.417 89 V HA 0.692 4.991 4.120 0.297 0.000 0.291 89 V C -1.122 175.099 176.094 0.212 0.000 1.024 89 V CA -0.878 61.561 62.300 0.232 0.000 0.861 89 V CB 1.244 33.281 31.823 0.356 0.000 0.985 89 V HN 0.677 nan 8.190 nan 0.000 0.436 90 L N 4.333 125.645 121.223 0.148 0.000 2.356 90 L HA 0.676 5.194 4.340 0.297 0.000 0.277 90 L C 0.212 177.188 176.870 0.176 0.000 0.996 90 L CA -0.079 54.837 54.840 0.127 0.000 0.822 90 L CB 2.166 44.261 42.059 0.060 0.000 1.256 90 L HN 0.858 nan 8.230 nan 0.000 0.413 91 T N 4.616 119.275 114.554 0.176 0.000 2.727 91 T HA 0.237 4.766 4.350 0.297 0.000 0.295 91 T C 0.051 174.833 174.700 0.136 0.000 0.915 91 T CA -0.365 61.841 62.100 0.178 0.000 1.066 91 T CB 0.505 69.451 68.868 0.131 0.000 0.891 91 T HN 0.473 nan 8.240 nan 0.000 0.516 92 V N 2.482 122.497 119.914 0.168 0.000 2.585 92 V HA 0.432 4.730 4.120 0.297 0.000 0.296 92 V C 0.799 176.958 176.094 0.108 0.000 1.035 92 V CA 0.078 62.464 62.300 0.143 0.000 1.084 92 V CB 1.140 33.093 31.823 0.216 0.000 0.953 92 V HN 0.870 nan 8.190 nan 0.000 0.483 93 T N 3.070 117.672 114.554 0.081 0.000 3.262 93 T HA 0.312 4.840 4.350 0.297 0.000 0.300 93 T C 0.009 174.743 174.700 0.055 0.000 0.959 93 T CA 0.051 62.188 62.100 0.061 0.000 0.936 93 T CB -0.340 68.559 68.868 0.052 0.000 1.169 93 T HN 0.943 nan 8.240 nan 0.000 0.532 94 E N 1.791 122.027 120.200 0.059 0.000 2.466 94 E HA 0.263 4.791 4.350 0.297 0.000 0.308 94 E C -1.187 175.431 176.600 0.030 0.000 0.933 94 E CA -0.513 55.917 56.400 0.050 0.000 0.800 94 E CB 1.371 31.108 29.700 0.062 0.000 1.434 94 E HN 0.493 nan 8.360 nan 0.000 0.389 95 I N 0.408 121.000 120.570 0.036 0.000 2.441 95 I HA 0.320 4.668 4.170 0.297 0.000 0.287 95 I C -0.610 175.515 176.117 0.014 0.000 1.049 95 I CA -0.332 60.978 61.300 0.016 0.000 1.381 95 I CB 0.370 38.408 38.000 0.063 0.000 1.409 95 I HN 0.283 nan 8.210 nan 0.000 0.523 96 L N 5.583 126.795 121.223 -0.018 0.000 2.296 96 L HA 0.358 4.876 4.340 0.297 0.000 0.286 96 L C 1.214 178.206 176.870 0.203 0.000 1.023 96 L CA -0.429 54.444 54.840 0.054 0.000 0.812 96 L CB 1.669 43.723 42.059 -0.008 0.000 1.223 96 L HN 0.746 nan 8.230 nan 0.000 0.421 97 E N 1.293 121.600 120.200 0.179 0.000 2.106 97 E HA -0.089 4.440 4.350 0.297 0.000 0.192 97 E C -0.313 176.420 176.600 0.222 0.000 0.984 97 E CA 1.160 57.687 56.400 0.211 0.000 0.806 97 E CB 0.313 30.078 29.700 0.108 0.000 0.750 97 E HN 0.533 nan 8.360 nan 0.000 0.458 98 D N -0.117 120.377 120.400 0.155 0.000 2.381 98 D HA 0.241 5.059 4.640 0.297 0.000 0.235 98 D C -0.398 175.995 176.300 0.155 0.000 1.068 98 D CA -0.403 53.619 54.000 0.037 0.000 0.832 98 D CB 0.236 41.025 40.800 -0.020 0.000 1.101 98 D HN 0.050 nan 8.370 nan 0.000 0.515 99 W N 0.830 122.076 121.300 -0.089 0.000 2.820 99 W HA 0.435 5.264 4.660 0.281 0.000 0.350 99 W C 1.164 177.645 176.519 -0.063 0.000 1.116 99 W CA -0.965 56.305 57.345 -0.124 0.000 1.146 99 W CB 0.638 29.994 29.460 -0.173 0.000 1.433 99 W HN 0.337 nan 8.180 nan 0.000 0.561 100 E N -0.422 119.843 120.200 0.109 0.000 2.152 100 E HA -0.199 4.329 4.350 0.297 0.000 0.192 100 E C 0.817 177.399 176.600 -0.030 0.000 0.983 100 E CA 1.629 58.041 56.400 0.020 0.000 0.818 100 E CB -0.161 29.588 29.700 0.082 0.000 0.758 100 E HN 0.467 nan 8.360 nan 0.000 0.467 101 D N 0.523 120.967 120.400 0.073 0.000 2.347 101 D HA -0.050 4.769 4.640 0.297 0.000 0.213 101 D C 1.928 178.140 176.300 -0.146 0.000 0.985 101 D CA 1.011 55.039 54.000 0.047 0.000 0.879 101 D CB 0.198 41.114 40.800 0.192 0.000 0.919 101 D HN 0.320 nan 8.370 nan 0.000 0.526 102 S N -0.741 114.560 115.700 -0.665 0.000 2.345 102 S HA -0.086 4.562 4.470 0.297 0.000 0.219 102 S C 1.410 175.719 174.600 -0.485 0.000 1.031 102 S CA 0.382 58.037 58.200 -0.908 0.000 0.984 102 S CB -0.278 61.699 63.200 -2.037 0.000 0.874 102 S HN 0.047 nan 8.310 nan 0.000 0.451 103 V N 2.131 121.798 119.914 -0.411 0.000 2.584 103 V HA 0.508 4.807 4.120 0.297 0.000 0.319 103 V C 0.063 176.066 176.094 -0.151 0.000 1.363 103 V CA 0.014 62.166 62.300 -0.247 0.000 1.518 103 V CB -0.547 31.142 31.823 -0.224 0.000 1.514 103 V HN 0.604 nan 8.190 nan 0.000 0.553 104 N N 1.218 119.840 118.700 -0.129 0.000 2.425 104 N HA 0.143 5.061 4.740 0.297 0.000 0.317 104 N C 0.528 175.998 175.510 -0.067 0.000 0.662 104 N CA 0.347 53.349 53.050 -0.079 0.000 0.791 104 N CB 0.159 38.610 38.487 -0.060 0.000 2.252 104 N HN 0.337 nan 8.380 nan 0.000 1.331 105 I N -0.061 120.465 120.570 -0.073 0.000 4.439 105 I HA 0.492 4.840 4.170 0.297 0.000 0.331 105 I C 0.552 176.632 176.117 -0.062 0.000 1.345 105 I CA 0.871 62.139 61.300 -0.053 0.000 1.193 105 I CB 0.828 38.811 38.000 -0.027 0.000 1.221 105 I HN 0.343 nan 8.210 nan 0.000 0.429 106 G N 2.070 110.816 108.800 -0.091 0.000 2.171 106 G HA2 -0.322 3.816 3.960 0.297 0.000 0.238 106 G HA3 -0.322 3.816 3.960 0.297 0.000 0.238 106 G C 0.418 175.281 174.900 -0.061 0.000 1.039 106 G CA 0.241 45.286 45.100 -0.091 0.000 0.759 106 G HN 0.449 nan 8.290 nan 0.000 0.501 107 R N 0.358 120.843 120.500 -0.026 0.000 2.370 107 R HA 0.540 5.058 4.340 0.297 0.000 0.309 107 R C 0.502 176.915 176.300 0.188 0.000 1.059 107 R CA 0.208 56.361 56.100 0.089 0.000 0.981 107 R CB 0.286 30.714 30.300 0.215 0.000 0.972 107 R HN 0.308 nan 8.270 nan 0.000 0.437 108 K N 3.379 123.862 120.400 0.138 0.000 2.123 108 K HA 0.421 4.919 4.320 0.297 0.000 0.259 108 K C -0.555 176.292 176.600 0.411 0.000 0.960 108 K CA -0.770 55.654 56.287 0.228 0.000 0.872 108 K CB 1.503 34.030 32.500 0.046 0.000 1.079 108 K HN 0.665 nan 8.250 nan 0.000 0.440 109 R N 0.607 121.400 120.500 0.488 0.000 2.837 109 R HA 0.590 5.109 4.340 0.297 0.000 0.271 109 R C -1.013 175.365 176.300 0.131 0.000 0.993 109 R CA -0.980 55.320 56.100 0.332 0.000 0.931 109 R CB 1.994 32.254 30.300 -0.067 0.000 1.206 109 R HN 0.394 nan 8.270 nan 0.000 0.474 110 E N 1.255 121.288 120.200 -0.277 0.000 2.500 110 E HA 0.026 4.554 4.350 0.297 0.000 0.288 110 E C -1.513 174.655 176.600 -0.720 0.000 1.147 110 E CA -0.554 55.533 56.400 -0.521 0.000 0.916 110 E CB 0.548 30.034 29.700 -0.356 0.000 1.181 110 E HN 0.543 nan 8.360 nan 0.000 0.433 111 W N 2.003 123.065 121.300 -0.396 0.000 2.187 111 W HA 0.249 5.091 4.660 0.302 0.000 0.348 111 W C 0.450 176.585 176.519 -0.639 0.000 1.282 111 W CA 0.353 57.497 57.345 -0.336 0.000 1.271 111 W CB 0.260 29.591 29.460 -0.215 0.000 1.170 111 W HN 0.271 nan 8.180 nan 0.000 0.583 112 F N 0.672 120.689 119.950 0.112 0.000 2.601 112 F HA 0.320 5.022 4.527 0.293 0.000 0.309 112 F C 0.067 175.927 175.800 0.101 0.000 1.089 112 F CA -1.600 56.416 58.000 0.027 0.000 0.940 112 F CB 1.477 40.426 39.000 -0.085 0.000 1.273 112 F HN 0.036 nan 8.300 nan 0.000 0.450 113 K N 1.345 121.892 120.400 0.244 0.000 2.350 113 K HA 0.220 4.718 4.320 0.297 0.000 0.279 113 K C 0.813 177.524 176.600 0.185 0.000 1.027 113 K CA -0.253 56.139 56.287 0.176 0.000 0.969 113 K CB 1.306 33.869 32.500 0.104 0.000 0.954 113 K HN 0.485 nan 8.250 nan 0.000 0.474 114 V N 2.393 122.414 119.914 0.178 0.000 2.313 114 V HA -0.311 3.988 4.120 0.297 0.000 0.253 114 V C 2.244 178.401 176.094 0.106 0.000 1.070 114 V CA 2.200 64.604 62.300 0.173 0.000 1.057 114 V CB -0.513 31.419 31.823 0.181 0.000 0.653 114 V HN 0.798 nan 8.190 nan 0.000 0.450 115 E N 0.583 120.832 120.200 0.083 0.000 2.028 115 E HA -0.211 4.317 4.350 0.297 0.000 0.191 115 E C 1.777 178.401 176.600 0.039 0.000 0.988 115 E CA 1.946 58.378 56.400 0.053 0.000 0.799 115 E CB -0.505 29.223 29.700 0.045 0.000 0.755 115 E HN 0.689 nan 8.360 nan 0.000 0.447 116 D N -0.325 120.114 120.400 0.065 0.000 2.123 116 D HA -0.122 4.696 4.640 0.297 0.000 0.196 116 D C 1.768 178.034 176.300 -0.056 0.000 0.992 116 D CA 1.756 55.791 54.000 0.058 0.000 0.833 116 D CB -0.239 40.662 40.800 0.168 0.000 0.954 116 D HN 0.327 nan 8.370 nan 0.000 0.455 117 A N 0.478 123.278 122.820 -0.034 0.000 1.873 117 A HA -0.214 4.285 4.320 0.297 0.000 0.218 117 A C 2.220 179.699 177.584 -0.175 0.000 1.193 117 A CA 1.177 53.093 52.037 -0.203 0.000 0.629 117 A CB -0.894 18.096 19.000 -0.017 0.000 0.826 117 A HN 0.237 nan 8.150 nan 0.000 0.447 118 I N -1.100 119.428 120.570 -0.069 0.000 2.264 118 I HA -0.279 4.069 4.170 0.297 0.000 0.248 118 I C 2.564 178.638 176.117 -0.072 0.000 1.111 118 I CA 1.831 63.097 61.300 -0.057 0.000 1.382 118 I CB -0.160 37.831 38.000 -0.014 0.000 1.060 118 I HN 0.242 nan 8.210 nan 0.000 0.418 119 K N 0.537 120.895 120.400 -0.070 0.000 2.001 119 K HA -0.108 4.390 4.320 0.297 0.000 0.208 119 K C 1.905 178.457 176.600 -0.079 0.000 1.048 119 K CA 1.102 57.355 56.287 -0.056 0.000 0.932 119 K CB -0.593 31.889 32.500 -0.030 0.000 0.715 119 K HN 0.129 nan 8.250 nan 0.000 0.437 120 V N 0.756 120.585 119.914 -0.142 0.000 3.186 120 V HA -0.119 4.180 4.120 0.297 0.000 0.270 120 V C 1.308 177.340 176.094 -0.104 0.000 1.149 120 V CA 1.119 63.337 62.300 -0.138 0.000 1.160 120 V CB -0.225 31.436 31.823 -0.269 0.000 0.758 120 V HN 0.207 nan 8.190 nan 0.000 0.516 121 L N 0.222 121.374 121.223 -0.118 0.000 2.221 121 L HA 0.051 4.569 4.340 0.297 0.000 0.202 121 L C 2.640 179.460 176.870 -0.083 0.000 1.074 121 L CA 2.066 56.849 54.840 -0.095 0.000 0.795 121 L CB -0.976 41.017 42.059 -0.109 0.000 0.960 121 L HN 0.592 nan 8.230 nan 0.000 0.458 122 Q N -1.998 117.759 119.800 -0.072 0.000 2.437 122 Q HA -0.137 4.381 4.340 0.297 0.000 0.210 122 Q C 2.159 178.127 176.000 -0.053 0.000 0.972 122 Q CA 1.187 56.952 55.803 -0.063 0.000 0.903 122 Q CB -0.768 27.943 28.738 -0.045 0.000 0.967 122 Q HN 0.407 nan 8.270 nan 0.000 0.486 123 C N 0.603 119.881 119.300 -0.037 0.000 2.581 123 C HA -0.129 4.509 4.460 0.297 0.000 0.287 123 C C 2.407 177.395 174.990 -0.002 0.000 1.241 123 C CA 1.418 60.428 59.018 -0.013 0.000 1.747 123 C CB -0.953 26.788 27.740 0.002 0.000 2.090 123 C HN 0.681 nan 8.230 nan 0.000 0.460 124 H N -0.291 118.716 119.070 -0.106 0.000 2.516 124 H HA 0.230 4.963 4.556 0.296 0.000 0.284 124 H C 0.541 175.783 175.328 -0.144 0.000 0.999 124 H CA 0.934 56.906 56.048 -0.126 0.000 1.303 124 H CB 0.228 29.905 29.762 -0.141 0.000 1.452 124 H HN 0.285 nan 8.280 nan 0.000 0.530 125 K N 1.298 121.601 120.400 -0.162 0.000 2.562 125 K HA 0.165 4.663 4.320 0.297 0.000 0.206 125 K C -2.217 174.231 176.600 -0.252 0.000 1.033 125 K CA -1.686 54.406 56.287 -0.326 0.000 1.029 125 K CB 1.749 33.839 32.500 -0.683 0.000 1.393 125 K HN 0.200 nan 8.250 nan 0.000 0.539 126 P HA -0.121 nan 4.420 nan 0.000 0.221 126 P C 1.194 178.439 177.300 -0.092 0.000 1.150 126 P CA 0.729 63.766 63.100 -0.105 0.000 0.800 126 P CB 0.280 31.939 31.700 -0.069 0.000 0.787 127 V N 0.347 120.220 119.914 -0.068 0.000 2.358 127 V HA -0.239 4.059 4.120 0.297 0.000 0.246 127 V C 2.550 178.411 176.094 -0.389 0.000 1.047 127 V CA 1.706 63.999 62.300 -0.011 0.000 1.035 127 V CB -1.712 30.211 31.823 0.166 0.000 0.658 127 V HN 0.254 nan 8.190 nan 0.000 0.452 128 H N 0.224 118.818 119.070 -0.792 0.000 2.387 128 H HA -0.162 4.574 4.556 0.299 0.000 0.299 128 H C 2.361 177.146 175.328 -0.906 0.000 1.099 128 H CA 1.258 56.496 56.048 -1.350 0.000 1.315 128 H CB 0.023 29.405 29.762 -0.633 0.000 1.380 128 H HN 0.500 nan 8.280 nan 0.000 0.513 129 A N 1.377 124.011 122.820 -0.312 0.000 1.898 129 A HA -0.168 4.331 4.320 0.297 0.000 0.216 129 A C 2.122 179.638 177.584 -0.114 0.000 1.181 129 A CA 1.302 53.239 52.037 -0.165 0.000 0.620 129 A CB -0.347 18.596 19.000 -0.096 0.000 0.819 129 A HN 0.432 nan 8.150 nan 0.000 0.442 130 E N -0.729 119.411 120.200 -0.100 0.000 2.169 130 E HA -0.274 4.255 4.350 0.297 0.000 0.202 130 E C 1.735 178.381 176.600 0.076 0.000 1.016 130 E CA 1.841 58.277 56.400 0.060 0.000 0.817 130 E CB -0.469 29.348 29.700 0.195 0.000 0.736 130 E HN 0.884 nan 8.360 nan 0.000 0.462 131 Y N 0.401 120.442 120.300 -0.431 0.000 2.070 131 Y HA -0.249 4.477 4.550 0.294 0.000 0.280 131 Y C 2.535 178.351 175.900 -0.139 0.000 1.148 131 Y CA 0.377 58.129 58.100 -0.580 0.000 1.125 131 Y CB -0.382 37.733 38.460 -0.574 0.000 0.975 131 Y HN 0.016 nan 8.280 nan 0.000 0.492 132 L N 0.178 121.462 121.223 0.101 0.000 2.083 132 L HA -0.208 4.310 4.340 0.297 0.000 0.209 132 L C 1.983 178.921 176.870 0.114 0.000 1.083 132 L CA 1.330 56.244 54.840 0.122 0.000 0.752 132 L CB -0.437 41.674 42.059 0.087 0.000 0.899 132 L HN 0.226 nan 8.230 nan 0.000 0.433 133 E N -0.356 119.899 120.200 0.092 0.000 2.516 133 E HA -0.174 4.354 4.350 0.297 0.000 0.199 133 E C 1.816 178.496 176.600 0.133 0.000 1.069 133 E CA 0.294 56.752 56.400 0.097 0.000 0.876 133 E CB 0.117 29.865 29.700 0.081 0.000 0.843 133 E HN 0.275 nan 8.360 nan 0.000 0.530 134 K N 0.164 120.675 120.400 0.186 0.000 2.400 134 K HA 0.038 4.536 4.320 0.297 0.000 0.194 134 K C 1.600 178.284 176.600 0.140 0.000 1.033 134 K CA 0.055 56.465 56.287 0.204 0.000 1.021 134 K CB 0.304 33.018 32.500 0.356 0.000 0.808 134 K HN 0.135 nan 8.250 nan 0.000 0.505 135 L N 1.011 122.312 121.223 0.130 0.000 2.072 135 L HA -0.165 4.354 4.340 0.297 0.000 0.205 135 L C 2.109 179.016 176.870 0.062 0.000 1.079 135 L CA 1.426 56.326 54.840 0.099 0.000 0.752 135 L CB -0.218 41.908 42.059 0.111 0.000 0.906 135 L HN 0.137 nan 8.230 nan 0.000 0.436 136 K N -0.213 120.223 120.400 0.061 0.000 2.426 136 K HA -0.006 4.492 4.320 0.297 0.000 0.193 136 K C 1.119 177.743 176.600 0.040 0.000 1.028 136 K CA 0.280 56.592 56.287 0.041 0.000 1.047 136 K CB 0.124 32.646 32.500 0.037 0.000 0.821 136 K HN 0.087 nan 8.250 nan 0.000 0.513 137 L N 2.178 123.433 121.223 0.053 0.000 3.001 137 L HA 0.342 4.860 4.340 0.297 0.000 0.234 137 L C 0.185 177.077 176.870 0.035 0.000 1.321 137 L CA -0.265 54.603 54.840 0.046 0.000 1.138 137 L CB -0.107 41.989 42.059 0.063 0.000 1.503 137 L HN 0.278 nan 8.230 nan 0.000 0.487 138 G N 0.000 108.817 108.800 0.028 0.000 5.446 138 G HA2 0.000 4.138 3.960 0.297 0.000 0.244 138 G HA3 0.000 4.138 3.960 0.297 0.000 0.244 138 G CA 0.000 45.110 45.100 0.017 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925