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 3dho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 G N 1.708 110.567 108.800 0.099 0.000 2.757 2 G HA2 0.005 3.963 3.960 -0.003 0.000 0.638 2 G HA3 0.005 3.963 3.960 -0.003 0.000 0.638 2 G C -2.659 172.364 174.900 0.204 0.000 1.344 2 G CA -0.485 44.694 45.100 0.133 0.000 0.855 2 G HN 0.496 nan 8.290 nan 0.000 0.537 3 P HA 0.303 nan 4.420 nan 0.000 0.274 3 P C -0.575 176.961 177.300 0.394 0.000 1.256 3 P CA -0.605 62.702 63.100 0.345 0.000 0.795 3 P CB 0.610 32.598 31.700 0.480 0.000 1.038 4 N N 1.464 120.361 118.700 0.328 0.000 2.439 4 N HA 0.120 4.858 4.740 -0.003 0.000 0.249 4 N C -1.616 174.023 175.510 0.216 0.000 1.003 4 N CA -2.323 50.854 53.050 0.213 0.000 0.942 4 N CB 0.726 39.301 38.487 0.147 0.000 1.115 4 N HN 0.174 nan 8.380 nan 0.000 0.505 5 P HA -0.045 nan 4.420 nan 0.000 0.230 5 P C 0.942 178.106 177.300 -0.227 0.000 1.158 5 P CA 0.721 63.462 63.100 -0.598 0.000 0.769 5 P CB 0.361 31.432 31.700 -1.049 0.000 0.807 6 M N -0.854 118.711 119.600 -0.060 0.000 2.495 6 M HA 0.104 4.582 4.480 -0.003 0.000 0.237 6 M C 0.616 176.950 176.300 0.055 0.000 1.131 6 M CA 0.286 55.577 55.300 -0.015 0.000 1.032 6 M CB -0.413 32.172 32.600 -0.025 0.000 1.513 6 M HN -0.078 nan 8.290 nan 0.000 0.488 7 K N 1.621 122.104 120.400 0.138 0.000 2.297 7 K HA 0.157 4.476 4.320 -0.003 0.000 0.286 7 K C 1.367 178.027 176.600 0.100 0.000 1.053 7 K CA -0.212 56.144 56.287 0.116 0.000 0.940 7 K CB 1.205 33.779 32.500 0.123 0.000 1.019 7 K HN 0.234 nan 8.250 nan 0.000 0.475 8 M N 1.075 120.653 119.600 -0.037 0.000 2.213 8 M HA -0.094 4.385 4.480 -0.003 0.000 0.263 8 M C -0.192 175.899 176.300 -0.349 0.000 1.062 8 M CA 1.503 56.675 55.300 -0.213 0.000 1.105 8 M CB -0.086 32.282 32.600 -0.387 0.000 1.385 8 M HN 0.380 nan 8.290 nan 0.000 0.417 9 Y N 1.656 121.955 120.300 -0.001 0.000 2.805 9 Y HA 0.400 4.949 4.550 -0.003 0.000 0.339 9 Y C -1.792 174.040 175.900 -0.113 0.000 1.012 9 Y CA -2.375 55.686 58.100 -0.066 0.000 1.262 9 Y CB 0.444 38.887 38.460 -0.029 0.000 1.100 9 Y HN 0.069 nan 8.280 nan 0.000 0.559 10 P HA -0.110 nan 4.420 nan 0.000 0.222 10 P C 0.106 177.356 177.300 -0.084 0.000 1.147 10 P CA 1.256 64.249 63.100 -0.178 0.000 0.790 10 P CB 0.736 32.042 31.700 -0.656 0.000 0.780 11 I N 0.820 121.340 120.570 -0.084 0.000 2.312 11 I HA 0.194 4.362 4.170 -0.003 0.000 0.290 11 I C 0.802 176.906 176.117 -0.022 0.000 1.008 11 I CA -1.046 60.222 61.300 -0.052 0.000 1.226 11 I CB 1.061 39.014 38.000 -0.078 0.000 1.371 11 I HN -0.148 nan 8.210 nan 0.000 0.468 12 E N 5.475 125.668 120.200 -0.011 0.000 2.558 12 E HA 0.054 4.403 4.350 -0.003 0.000 0.255 12 E C 1.220 177.797 176.600 -0.039 0.000 0.968 12 E CA 1.031 57.423 56.400 -0.012 0.000 0.939 12 E CB 0.349 30.047 29.700 -0.004 0.000 0.921 12 E HN 0.921 nan 8.360 nan 0.000 0.477 13 G N 3.989 112.751 108.800 -0.063 0.000 2.179 13 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.260 13 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.260 13 G C 0.083 174.915 174.900 -0.115 0.000 0.977 13 G CA 0.281 45.330 45.100 -0.086 0.000 0.641 13 G HN 0.632 nan 8.290 nan 0.000 0.533 14 N N 0.331 118.958 118.700 -0.121 0.000 2.469 14 N HA 0.393 5.132 4.740 -0.003 0.000 0.253 14 N C 0.839 176.224 175.510 -0.209 0.000 0.970 14 N CA -0.462 52.515 53.050 -0.121 0.000 0.940 14 N CB 0.772 39.216 38.487 -0.070 0.000 1.128 14 N HN 0.297 nan 8.380 nan 0.000 0.503 15 K N 1.430 121.664 120.400 -0.277 0.000 2.372 15 K HA 0.177 4.496 4.320 -0.003 0.000 0.200 15 K C 0.791 177.379 176.600 -0.020 0.000 1.022 15 K CA -0.021 55.990 56.287 -0.460 0.000 1.125 15 K CB 0.593 32.763 32.500 -0.550 0.000 0.855 15 K HN 0.363 nan 8.250 nan 0.000 0.524 16 S N 0.570 116.273 115.700 0.005 0.000 2.387 16 S HA 0.029 4.497 4.470 -0.003 0.000 0.221 16 S C 0.862 175.506 174.600 0.073 0.000 1.041 16 S CA 0.148 58.370 58.200 0.036 0.000 0.959 16 S CB 0.362 63.555 63.200 -0.012 0.000 0.843 16 S HN -0.045 nan 8.310 nan 0.000 0.488 17 V N 3.082 123.041 119.914 0.074 0.000 2.455 17 V HA 0.283 4.401 4.120 -0.003 0.000 0.273 17 V C -0.314 175.849 176.094 0.115 0.000 1.045 17 V CA 0.100 62.450 62.300 0.082 0.000 0.976 17 V CB 0.685 32.486 31.823 -0.038 0.000 0.993 17 V HN 0.372 nan 8.190 nan 0.000 0.475 18 Q N 3.947 123.842 119.800 0.159 0.000 2.356 18 Q HA 0.522 4.860 4.340 -0.003 0.000 0.270 18 Q C -1.109 174.991 176.000 0.167 0.000 1.058 18 Q CA -0.453 55.417 55.803 0.113 0.000 0.802 18 Q CB 2.872 31.725 28.738 0.191 0.000 1.303 18 Q HN 0.665 nan 8.270 nan 0.000 0.444 19 F N 2.428 122.412 119.950 0.056 0.000 2.438 19 F HA 0.181 4.707 4.527 -0.003 0.000 0.356 19 F C 1.316 177.105 175.800 -0.018 0.000 1.099 19 F CA -0.472 57.542 58.000 0.024 0.000 1.185 19 F CB 0.750 39.731 39.000 -0.031 0.000 1.115 19 F HN 0.571 nan 8.300 nan 0.000 0.526 20 I N 2.928 123.602 120.570 0.173 0.000 2.286 20 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 20 I C 2.491 178.632 176.117 0.040 0.000 1.104 20 I CA 1.094 62.431 61.300 0.061 0.000 1.397 20 I CB -0.275 37.681 38.000 -0.072 0.000 1.072 20 I HN 0.632 nan 8.210 nan 0.000 0.417 21 K N 1.489 121.874 120.400 -0.025 0.000 2.001 21 K HA -0.186 4.132 4.320 -0.003 0.000 0.214 21 K C -0.557 176.022 176.600 -0.035 0.000 1.050 21 K CA 2.024 58.275 56.287 -0.061 0.000 0.934 21 K CB -1.002 31.409 32.500 -0.149 0.000 0.718 21 K HN 0.183 nan 8.250 nan 0.000 0.443 22 P HA -0.140 nan 4.420 nan 0.000 0.220 22 P C 1.437 178.730 177.300 -0.013 0.000 1.148 22 P CA 1.323 64.410 63.100 -0.021 0.000 0.803 22 P CB -0.104 31.590 31.700 -0.009 0.000 0.782 23 I N -0.626 119.945 120.570 0.001 0.000 2.252 23 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 23 I C 2.253 178.376 176.117 0.010 0.000 1.102 23 I CA 1.324 62.625 61.300 0.002 0.000 1.385 23 I CB -0.427 37.590 38.000 0.029 0.000 1.064 23 I HN -0.129 nan 8.210 nan 0.000 0.414 24 L N -0.142 121.095 121.223 0.023 0.000 2.607 24 L HA 0.050 4.388 4.340 -0.003 0.000 0.228 24 L C 2.088 178.960 176.870 0.003 0.000 1.123 24 L CA 0.164 55.016 54.840 0.020 0.000 0.890 24 L CB -0.292 41.797 42.059 0.050 0.000 1.103 24 L HN 0.200 nan 8.230 nan 0.000 0.468 25 E N 1.716 121.912 120.200 -0.007 0.000 2.209 25 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 25 E C 2.032 178.624 176.600 -0.013 0.000 0.993 25 E CA 1.251 57.642 56.400 -0.014 0.000 0.819 25 E CB 0.186 29.872 29.700 -0.022 0.000 0.745 25 E HN 0.489 nan 8.360 nan 0.000 0.477 26 K N 0.045 120.437 120.400 -0.013 0.000 2.362 26 K HA -0.072 4.246 4.320 -0.003 0.000 0.200 26 K C 0.322 176.910 176.600 -0.020 0.000 1.046 26 K CA 0.502 56.780 56.287 -0.015 0.000 0.952 26 K CB -0.114 32.377 32.500 -0.015 0.000 0.753 26 K HN 0.103 nan 8.250 nan 0.000 0.466 27 L N 2.663 123.875 121.223 -0.018 0.000 2.290 27 L HA 0.212 4.550 4.340 -0.003 0.000 0.284 27 L C 0.271 177.122 176.870 -0.031 0.000 1.078 27 L CA -0.612 54.211 54.840 -0.028 0.000 0.815 27 L CB 1.218 43.268 42.059 -0.015 0.000 1.162 27 L HN 0.226 nan 8.230 nan 0.000 0.435 28 E N 3.458 123.623 120.200 -0.058 0.000 2.398 28 E HA -0.025 4.324 4.350 -0.003 0.000 0.263 28 E C 0.046 176.600 176.600 -0.075 0.000 1.046 28 E CA -0.193 56.169 56.400 -0.062 0.000 0.908 28 E CB 0.394 30.048 29.700 -0.076 0.000 0.963 28 E HN 0.598 nan 8.360 nan 0.000 0.431 29 N N 0.968 119.654 118.700 -0.023 0.000 2.782 29 N HA -0.158 4.580 4.740 -0.003 0.000 0.251 29 N C -1.600 173.995 175.510 0.141 0.000 1.101 29 N CA 0.890 53.961 53.050 0.035 0.000 0.764 29 N CB -1.171 37.317 38.487 0.001 0.000 1.122 29 N HN 0.165 nan 8.380 nan 0.000 0.561 30 V N 0.139 120.106 119.914 0.087 0.000 2.588 30 V HA 0.479 4.597 4.120 -0.003 0.000 0.304 30 V C 0.117 176.230 176.094 0.031 0.000 1.042 30 V CA -0.745 61.607 62.300 0.086 0.000 0.877 30 V CB 2.624 34.501 31.823 0.091 0.000 0.996 30 V HN 0.165 nan 8.190 nan 0.000 0.425 31 E N 3.351 123.559 120.200 0.014 0.000 2.224 31 E HA 0.745 5.093 4.350 -0.003 0.000 0.265 31 E C -1.988 174.598 176.600 -0.023 0.000 0.878 31 E CA -0.442 55.953 56.400 -0.008 0.000 0.759 31 E CB 2.278 31.971 29.700 -0.011 0.000 1.164 31 E HN 0.469 nan 8.360 nan 0.000 0.414 32 V N 3.021 122.912 119.914 -0.039 0.000 2.638 32 V HA 0.558 4.676 4.120 -0.003 0.000 0.306 32 V C 0.549 176.583 176.094 -0.100 0.000 1.052 32 V CA -0.691 61.572 62.300 -0.061 0.000 0.885 32 V CB 1.846 33.642 31.823 -0.046 0.000 0.999 32 V HN 0.805 nan 8.190 nan 0.000 0.424 33 G N 2.177 110.903 108.800 -0.124 0.000 2.527 33 G HA2 0.455 4.413 3.960 -0.003 0.000 0.248 33 G HA3 0.455 4.413 3.960 -0.003 0.000 0.248 33 G C -0.267 174.479 174.900 -0.257 0.000 1.231 33 G CA -0.258 44.745 45.100 -0.162 0.000 0.838 33 G HN 0.737 nan 8.290 nan 0.000 0.570 34 E N -0.388 119.611 120.200 -0.334 0.000 2.415 34 E HA 0.230 4.579 4.350 -0.003 0.000 0.262 34 E C -0.173 175.993 176.600 -0.723 0.000 1.038 34 E CA 0.496 56.525 56.400 -0.618 0.000 0.921 34 E CB 0.167 29.447 29.700 -0.700 0.000 0.950 34 E HN 0.602 nan 8.360 nan 0.000 0.438 35 Y N -1.455 118.336 120.300 -0.848 0.000 4.545 35 Y HA -0.340 4.208 4.550 -0.003 0.000 0.306 35 Y C 0.695 176.395 175.900 -0.333 0.000 1.060 35 Y CA 0.835 58.388 58.100 -0.911 0.000 1.834 35 Y CB -1.560 36.358 38.460 -0.904 0.000 1.008 35 Y HN 0.337 nan 8.280 nan 0.000 0.436 36 S N 1.381 116.990 115.700 -0.152 0.000 2.546 36 S HA 0.276 4.744 4.470 -0.003 0.000 0.290 36 S C -0.395 174.343 174.600 0.231 0.000 1.290 36 S CA 0.325 58.552 58.200 0.045 0.000 1.069 36 S CB 0.059 63.214 63.200 -0.074 0.000 0.846 36 S HN 0.355 nan 8.310 nan 0.000 0.495 37 Y N 1.598 121.978 120.300 0.133 0.000 2.576 37 Y HA 0.730 5.279 4.550 -0.003 0.000 0.346 37 Y C -1.328 174.609 175.900 0.061 0.000 1.018 37 Y CA -1.686 56.524 58.100 0.184 0.000 1.050 37 Y CB 0.927 39.542 38.460 0.259 0.000 1.280 37 Y HN 0.515 nan 8.280 nan 0.000 0.474 38 Y N 2.423 122.592 120.300 -0.219 0.000 2.364 38 Y HA 0.408 4.956 4.550 -0.003 0.000 0.340 38 Y C -1.132 174.729 175.900 -0.066 0.000 0.975 38 Y CA -1.731 56.162 58.100 -0.345 0.000 1.089 38 Y CB 1.545 39.822 38.460 -0.305 0.000 1.192 38 Y HN 0.822 nan 8.280 nan 0.000 0.454 39 D N 4.178 124.247 120.400 -0.551 0.000 2.500 39 D HA 0.121 4.759 4.640 -0.003 0.000 0.219 39 D C -0.409 175.471 176.300 -0.701 0.000 1.137 39 D CA 0.219 54.017 54.000 -0.337 0.000 0.946 39 D CB 0.504 41.238 40.800 -0.110 0.000 1.022 39 D HN 0.489 nan 8.370 nan 0.000 0.518 40 S N 2.953 118.260 115.700 -0.655 0.000 2.558 40 S HA -0.034 4.434 4.470 -0.003 0.000 0.288 40 S C 1.327 175.794 174.600 -0.222 0.000 1.318 40 S CA -0.084 57.798 58.200 -0.531 0.000 1.056 40 S CB 0.842 63.997 63.200 -0.075 0.000 0.853 40 S HN 0.534 nan 8.310 nan 0.000 0.505 41 K N 2.891 123.239 120.400 -0.087 0.000 2.044 41 K HA 0.091 4.410 4.320 -0.003 0.000 0.204 41 K C 0.353 176.965 176.600 0.019 0.000 1.049 41 K CA 0.883 57.168 56.287 -0.003 0.000 0.945 41 K CB 0.004 32.539 32.500 0.059 0.000 0.724 41 K HN 0.593 nan 8.250 nan 0.000 0.440 42 N N -1.210 117.518 118.700 0.048 0.000 2.307 42 N HA 0.126 4.864 4.740 -0.003 0.000 0.248 42 N C -0.137 175.405 175.510 0.054 0.000 1.322 42 N CA 0.704 53.780 53.050 0.044 0.000 0.861 42 N CB 1.724 40.239 38.487 0.047 0.000 1.303 42 N HN 0.415 nan 8.380 nan 0.000 0.498 43 G N 1.365 110.205 108.800 0.066 0.000 2.195 43 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.246 43 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.246 43 G C 0.091 175.082 174.900 0.151 0.000 0.984 43 G CA 0.333 45.487 45.100 0.090 0.000 0.633 43 G HN 0.462 nan 8.290 nan 0.000 0.525 44 E N 2.000 122.298 120.200 0.164 0.000 2.415 44 E HA 0.357 4.705 4.350 -0.003 0.000 0.262 44 E C 0.507 177.274 176.600 0.278 0.000 1.038 44 E CA 0.679 57.191 56.400 0.186 0.000 0.921 44 E CB 0.300 30.097 29.700 0.162 0.000 0.950 44 E HN 0.729 nan 8.360 nan 0.000 0.438 45 T N 0.148 114.824 114.554 0.204 0.000 2.922 45 T HA 0.238 4.586 4.350 -0.003 0.000 0.285 45 T C 0.642 175.427 174.700 0.143 0.000 1.005 45 T CA -0.800 61.429 62.100 0.215 0.000 1.061 45 T CB 0.533 69.475 68.868 0.124 0.000 1.007 45 T HN 0.446 nan 8.240 nan 0.000 0.502 46 F N 1.889 121.812 119.950 -0.046 0.000 2.365 46 F HA -0.046 4.479 4.527 -0.003 0.000 0.300 46 F C 2.102 177.755 175.800 -0.246 0.000 1.090 46 F CA 1.322 59.108 58.000 -0.356 0.000 1.408 46 F CB -0.416 38.338 39.000 -0.409 0.000 1.060 46 F HN 0.798 nan 8.300 nan 0.000 0.534 47 D N -0.270 120.013 120.400 -0.195 0.000 2.182 47 D HA -0.227 4.411 4.640 -0.003 0.000 0.201 47 D C 1.467 177.589 176.300 -0.297 0.000 0.986 47 D CA 0.985 54.843 54.000 -0.236 0.000 0.847 47 D CB -0.514 40.227 40.800 -0.097 0.000 0.942 47 D HN 0.227 nan 8.370 nan 0.000 0.467 48 K N 0.068 120.322 120.400 -0.243 0.000 2.362 48 K HA -0.023 4.296 4.320 -0.003 0.000 0.200 48 K C 1.934 178.352 176.600 -0.303 0.000 1.046 48 K CA 0.519 56.681 56.287 -0.208 0.000 0.952 48 K CB -0.084 32.353 32.500 -0.105 0.000 0.753 48 K HN 0.297 nan 8.250 nan 0.000 0.466 49 Q N -0.023 119.467 119.800 -0.517 0.000 2.425 49 Q HA 0.181 4.519 4.340 -0.003 0.000 0.204 49 Q C 0.464 176.114 176.000 -0.584 0.000 0.933 49 Q CA 0.197 55.650 55.803 -0.584 0.000 0.939 49 Q CB 0.342 28.569 28.738 -0.851 0.000 1.044 49 Q HN 0.299 nan 8.270 nan 0.000 0.513 50 I N 1.949 122.179 120.570 -0.567 0.000 2.312 50 I HA 0.204 4.373 4.170 -0.003 0.000 0.290 50 I C -0.416 175.498 176.117 -0.337 0.000 1.008 50 I CA -0.263 60.785 61.300 -0.420 0.000 1.226 50 I CB 0.756 38.542 38.000 -0.357 0.000 1.371 50 I HN -0.174 nan 8.210 nan 0.000 0.468 51 L N 6.880 127.894 121.223 -0.349 0.000 2.334 51 L HA 0.436 4.774 4.340 -0.003 0.000 0.276 51 L C -0.428 176.178 176.870 -0.441 0.000 1.014 51 L CA -0.916 53.605 54.840 -0.530 0.000 0.815 51 L CB 0.895 42.534 42.059 -0.701 0.000 1.268 51 L HN 0.613 nan 8.230 nan 0.000 0.428 52 Y N 0.161 120.276 120.300 -0.309 0.000 3.689 52 Y HA -0.289 4.259 4.550 -0.003 0.000 0.221 52 Y C 0.499 175.933 175.900 -0.777 0.000 1.247 52 Y CA 0.208 57.928 58.100 -0.634 0.000 1.671 52 Y CB -1.947 36.321 38.460 -0.320 0.000 1.521 52 Y HN 0.625 nan 8.280 nan 0.000 0.632 53 H N 0.636 119.342 119.070 -0.606 0.000 2.741 53 H HA 0.363 4.917 4.556 -0.003 0.000 0.282 53 H C -0.892 174.258 175.328 -0.298 0.000 1.122 53 H CA -0.802 55.019 56.048 -0.379 0.000 1.293 53 H CB 0.375 30.012 29.762 -0.207 0.000 1.415 53 H HN 0.116 nan 8.280 nan 0.000 0.472 54 Y N 5.571 125.903 120.300 0.053 0.000 2.328 54 Y HA 0.219 4.767 4.550 -0.003 0.000 0.336 54 Y C -1.724 174.119 175.900 -0.096 0.000 0.960 54 Y CA -3.180 54.896 58.100 -0.040 0.000 1.134 54 Y CB 1.302 39.770 38.460 0.012 0.000 1.166 54 Y HN 0.631 nan 8.280 nan 0.000 0.464 55 P HA -0.231 nan 4.420 nan 0.000 0.217 55 P C 1.892 179.199 177.300 0.012 0.000 1.151 55 P CA 1.488 64.561 63.100 -0.044 0.000 0.849 55 P CB 0.397 32.067 31.700 -0.050 0.000 0.787 56 I N -1.166 119.427 120.570 0.039 0.000 2.315 56 I HA -0.233 3.936 4.170 -0.003 0.000 0.251 56 I C 1.721 177.867 176.117 0.049 0.000 1.125 56 I CA 1.410 62.728 61.300 0.031 0.000 1.392 56 I CB -0.145 37.862 38.000 0.011 0.000 1.065 56 I HN -0.115 nan 8.210 nan 0.000 0.424 57 L N -0.049 121.226 121.223 0.088 0.000 2.492 57 L HA -0.056 4.282 4.340 -0.003 0.000 0.223 57 L C 1.312 178.222 176.870 0.067 0.000 1.132 57 L CA 0.616 55.507 54.840 0.085 0.000 0.850 57 L CB -0.649 41.485 42.059 0.125 0.000 0.966 57 L HN 0.440 nan 8.230 nan 0.000 0.454 58 N N 0.801 119.536 118.700 0.058 0.000 2.732 58 N HA -0.168 4.571 4.740 -0.003 0.000 0.250 58 N C -0.374 175.177 175.510 0.069 0.000 1.097 58 N CA 0.707 53.785 53.050 0.047 0.000 0.812 58 N CB -0.493 38.012 38.487 0.030 0.000 1.148 58 N HN 0.539 nan 8.380 nan 0.000 0.572 59 D N 0.898 121.361 120.400 0.105 0.000 2.372 59 D HA 0.197 4.835 4.640 -0.003 0.000 0.243 59 D C 0.011 176.428 176.300 0.194 0.000 1.121 59 D CA 0.606 54.670 54.000 0.107 0.000 0.898 59 D CB 0.858 41.699 40.800 0.068 0.000 1.202 59 D HN 0.191 nan 8.370 nan 0.000 0.428 60 K N 0.403 120.860 120.400 0.094 0.000 2.259 60 K HA 0.494 4.812 4.320 -0.003 0.000 0.249 60 K C -0.898 175.692 176.600 -0.017 0.000 0.942 60 K CA -1.198 55.146 56.287 0.095 0.000 0.816 60 K CB 2.081 34.611 32.500 0.052 0.000 1.155 60 K HN 0.281 nan 8.250 nan 0.000 0.428 61 L N 2.287 123.497 121.223 -0.021 0.000 2.313 61 L HA 0.423 4.761 4.340 -0.003 0.000 0.283 61 L C -1.408 175.446 176.870 -0.027 0.000 1.013 61 L CA -0.075 54.711 54.840 -0.089 0.000 0.816 61 L CB 0.945 42.904 42.059 -0.167 0.000 1.236 61 L HN 0.483 nan 8.230 nan 0.000 0.419 62 K N 6.459 126.835 120.400 -0.041 0.000 2.397 62 K HA 0.667 4.985 4.320 -0.003 0.000 0.253 62 K C -1.400 175.169 176.600 -0.052 0.000 0.932 62 K CA -0.495 55.770 56.287 -0.037 0.000 0.795 62 K CB 2.359 34.837 32.500 -0.036 0.000 1.159 62 K HN 0.538 nan 8.250 nan 0.000 0.424 63 I N 1.614 122.151 120.570 -0.056 0.000 2.498 63 I HA 0.306 4.474 4.170 -0.003 0.000 0.290 63 I C 0.694 176.748 176.117 -0.105 0.000 1.032 63 I CA -0.780 60.473 61.300 -0.077 0.000 1.073 63 I CB 2.094 40.059 38.000 -0.058 0.000 1.251 63 I HN 0.744 nan 8.210 nan 0.000 0.426 64 G N 4.976 113.688 108.800 -0.147 0.000 2.486 64 G HA2 0.320 4.279 3.960 -0.003 0.000 0.272 64 G HA3 0.320 4.279 3.960 -0.003 0.000 0.272 64 G C -0.281 174.512 174.900 -0.178 0.000 1.426 64 G CA -0.493 44.495 45.100 -0.187 0.000 1.058 64 G HN 0.540 nan 8.290 nan 0.000 0.531 65 K N -1.442 118.843 120.400 -0.192 0.000 2.095 65 K HA 0.425 4.743 4.320 -0.003 0.000 0.252 65 K C -0.569 176.003 176.600 -0.046 0.000 0.977 65 K CA -0.612 55.571 56.287 -0.174 0.000 0.900 65 K CB 0.962 33.414 32.500 -0.079 0.000 1.060 65 K HN 0.272 nan 8.250 nan 0.000 0.449 66 F N -1.027 118.965 119.950 0.069 0.000 3.100 66 F HA -0.286 4.240 4.527 -0.003 0.000 0.283 66 F C 0.092 175.962 175.800 0.116 0.000 0.900 66 F CA -0.136 57.958 58.000 0.157 0.000 1.010 66 F CB -2.300 36.840 39.000 0.235 0.000 1.029 66 F HN 0.375 nan 8.300 nan 0.000 0.637 67 C N 0.377 119.764 119.300 0.145 0.000 2.534 67 C HA 0.606 5.064 4.460 -0.003 0.000 0.385 67 C C 0.997 176.070 174.990 0.137 0.000 1.264 67 C CA -0.381 58.694 59.018 0.095 0.000 2.342 67 C CB 1.341 29.065 27.740 -0.026 0.000 2.564 67 C HN 0.441 nan 8.230 nan 0.000 0.603 68 S N 2.825 118.583 115.700 0.097 0.000 2.640 68 S HA 0.498 4.966 4.470 -0.003 0.000 0.320 68 S C -0.635 173.918 174.600 -0.079 0.000 1.097 68 S CA -0.320 57.828 58.200 -0.086 0.000 1.092 68 S CB 0.259 63.504 63.200 0.075 0.000 0.988 68 S HN 0.458 nan 8.310 nan 0.000 0.470 69 I N 3.233 123.596 120.570 -0.346 0.000 2.330 69 I HA 0.368 4.537 4.170 -0.003 0.000 0.289 69 I C 1.100 177.192 176.117 -0.041 0.000 1.001 69 I CA -0.359 60.865 61.300 -0.125 0.000 1.193 69 I CB 0.507 38.356 38.000 -0.250 0.000 1.345 69 I HN 0.656 nan 8.210 nan 0.000 0.461 70 G N 8.110 116.970 108.800 0.099 0.000 2.634 70 G HA2 0.409 4.367 3.960 -0.003 0.000 0.255 70 G HA3 0.409 4.367 3.960 -0.003 0.000 0.255 70 G C -2.546 172.419 174.900 0.108 0.000 1.205 70 G CA -0.834 44.329 45.100 0.104 0.000 0.884 70 G HN 0.395 nan 8.290 nan 0.000 0.549 71 P HA 0.142 nan 4.420 nan 0.000 0.268 71 P C 0.860 178.265 177.300 0.175 0.000 1.204 71 P CA 1.214 64.312 63.100 -0.002 0.000 0.768 71 P CB 1.058 32.735 31.700 -0.039 0.000 0.842 72 G N 1.552 110.545 108.800 0.322 0.000 2.179 72 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 72 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 72 G C 0.125 175.140 174.900 0.190 0.000 0.977 72 G CA -0.023 45.214 45.100 0.227 0.000 0.641 72 G HN 0.536 nan 8.290 nan 0.000 0.533 73 V N 2.375 122.446 119.914 0.262 0.000 2.644 73 V HA 0.404 4.522 4.120 -0.003 0.000 0.305 73 V C 1.162 177.316 176.094 0.100 0.000 1.053 73 V CA 1.229 63.636 62.300 0.179 0.000 1.186 73 V CB 0.704 32.663 31.823 0.227 0.000 0.895 73 V HN 0.887 nan 8.190 nan 0.000 0.490 74 T N 3.653 118.217 114.554 0.018 0.000 2.863 74 T HA 0.762 5.111 4.350 -0.003 0.000 0.285 74 T C -0.724 173.931 174.700 -0.075 0.000 1.009 74 T CA -0.698 61.357 62.100 -0.074 0.000 0.989 74 T CB 1.641 70.460 68.868 -0.080 0.000 1.004 74 T HN 0.318 nan 8.240 nan 0.000 0.455 75 I N 3.338 123.820 120.570 -0.147 0.000 2.355 75 I HA 0.337 4.506 4.170 -0.003 0.000 0.288 75 I C -0.520 175.511 176.117 -0.144 0.000 0.999 75 I CA -1.140 60.085 61.300 -0.125 0.000 1.163 75 I CB 1.368 39.290 38.000 -0.129 0.000 1.316 75 I HN 0.495 nan 8.210 nan 0.000 0.454 76 I N 7.048 127.567 120.570 -0.084 0.000 2.297 76 I HA 0.309 4.478 4.170 -0.003 0.000 0.291 76 I C 0.375 176.463 176.117 -0.049 0.000 1.033 76 I CA -0.325 60.962 61.300 -0.022 0.000 1.253 76 I CB 0.779 38.806 38.000 0.046 0.000 1.396 76 I HN 0.499 nan 8.210 nan 0.000 0.476 77 M N 4.649 124.206 119.600 -0.071 0.000 2.278 77 M HA 0.283 4.761 4.480 -0.003 0.000 0.227 77 M C 1.267 177.549 176.300 -0.029 0.000 1.138 77 M CA -0.236 54.994 55.300 -0.117 0.000 1.014 77 M CB 0.092 32.535 32.600 -0.262 0.000 1.289 77 M HN 0.359 nan 8.290 nan 0.000 0.567 78 N N 0.262 118.948 118.700 -0.024 0.000 2.398 78 N HA 0.034 4.772 4.740 -0.003 0.000 0.188 78 N C 1.300 176.812 175.510 0.004 0.000 1.122 78 N CA 0.307 53.354 53.050 -0.005 0.000 0.866 78 N CB 0.105 38.601 38.487 0.015 0.000 0.970 78 N HN 0.786 nan 8.380 nan 0.000 0.462 79 G N 0.400 109.190 108.800 -0.016 0.000 2.559 79 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.216 79 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.216 79 G C 1.269 176.181 174.900 0.021 0.000 1.126 79 G CA 0.604 45.754 45.100 0.082 0.000 0.778 79 G HN 0.310 nan 8.290 nan 0.000 0.543 80 A N 0.146 122.790 122.820 -0.293 0.000 2.308 80 A HA 0.288 4.607 4.320 -0.003 0.000 0.217 80 A C 0.668 178.182 177.584 -0.117 0.000 1.216 80 A CA -0.456 51.310 52.037 -0.451 0.000 0.864 80 A CB -0.014 18.348 19.000 -1.064 0.000 0.902 80 A HN 0.228 nan 8.150 nan 0.000 0.499 81 N N 1.760 120.431 118.700 -0.049 0.000 2.454 81 N HA 0.061 4.800 4.740 -0.003 0.000 0.260 81 N C -0.341 175.226 175.510 0.095 0.000 1.218 81 N CA 0.628 53.695 53.050 0.029 0.000 0.904 81 N CB 0.050 38.545 38.487 0.013 0.000 1.065 81 N HN 0.474 nan 8.380 nan 0.000 0.462 82 H N 0.794 119.827 119.070 -0.061 0.000 2.482 82 H HA 0.201 4.755 4.556 -0.003 0.000 0.344 82 H C 0.458 175.772 175.328 -0.022 0.000 1.151 82 H CA -0.739 55.281 56.048 -0.047 0.000 1.300 82 H CB 1.749 31.482 29.762 -0.048 0.000 1.494 82 H HN 0.317 nan 8.280 nan 0.000 0.542 83 R N 2.376 122.920 120.500 0.074 0.000 2.570 83 R HA 0.010 4.348 4.340 -0.003 0.000 0.277 83 R C 0.594 176.942 176.300 0.081 0.000 1.039 83 R CA 0.250 56.386 56.100 0.060 0.000 1.065 83 R CB 0.335 30.661 30.300 0.043 0.000 0.964 83 R HN 0.745 nan 8.270 nan 0.000 0.428 84 M N 2.452 122.086 119.600 0.056 0.000 2.821 84 M HA 0.160 4.638 4.480 -0.003 0.000 0.432 84 M C -0.298 176.021 176.300 0.033 0.000 1.291 84 M CA -0.416 54.913 55.300 0.048 0.000 0.838 84 M CB 0.816 33.439 32.600 0.038 0.000 1.505 84 M HN 0.498 nan 8.290 nan 0.000 0.523 85 D N 0.875 121.294 120.400 0.031 0.000 2.347 85 D HA 0.151 4.790 4.640 -0.003 0.000 0.215 85 D C 0.899 177.213 176.300 0.023 0.000 0.976 85 D CA 1.178 55.191 54.000 0.022 0.000 0.884 85 D CB 0.396 41.207 40.800 0.018 0.000 0.915 85 D HN 0.523 nan 8.370 nan 0.000 0.526 86 G N 0.132 108.952 108.800 0.034 0.000 3.321 86 G HA2 0.251 4.209 3.960 -0.003 0.000 0.169 86 G HA3 0.251 4.209 3.960 -0.003 0.000 0.169 86 G C -1.006 173.930 174.900 0.059 0.000 1.153 86 G CA -0.146 44.976 45.100 0.037 0.000 1.007 86 G HN 0.166 nan 8.290 nan 0.000 0.668 87 S N 0.257 116.010 115.700 0.087 0.000 2.549 87 S HA 0.309 4.777 4.470 -0.003 0.000 0.286 87 S C 1.693 176.378 174.600 0.141 0.000 1.314 87 S CA 0.776 59.050 58.200 0.125 0.000 1.062 87 S CB 0.734 64.059 63.200 0.208 0.000 0.865 87 S HN 0.997 nan 8.310 nan 0.000 0.498 88 T N 2.845 117.478 114.554 0.131 0.000 3.148 88 T HA 0.073 4.421 4.350 -0.003 0.000 0.253 88 T C 0.432 175.275 174.700 0.238 0.000 1.134 88 T CA -0.018 62.186 62.100 0.174 0.000 1.051 88 T CB -0.465 68.464 68.868 0.101 0.000 0.959 88 T HN 0.644 nan 8.240 nan 0.000 0.525 89 Y N 4.416 124.713 120.300 -0.006 0.000 2.496 89 Y HA 0.305 4.853 4.550 -0.003 0.000 0.334 89 Y C -2.153 173.612 175.900 -0.225 0.000 1.080 89 Y CA -2.599 55.393 58.100 -0.180 0.000 1.355 89 Y CB 1.028 39.177 38.460 -0.519 0.000 1.193 89 Y HN 0.055 nan 8.280 nan 0.000 0.523 90 P HA 0.072 nan 4.420 nan 0.000 0.219 90 P C 0.201 177.378 177.300 -0.206 0.000 1.832 90 P CA 0.125 63.012 63.100 -0.356 0.000 1.014 90 P CB -0.557 30.874 31.700 -0.449 0.000 1.939 91 F N 2.032 122.010 119.950 0.047 0.000 2.085 91 F HA -0.337 4.189 4.527 -0.003 0.000 0.299 91 F C 2.496 178.572 175.800 0.460 0.000 1.096 91 F CA 2.122 60.286 58.000 0.272 0.000 1.227 91 F CB -1.251 37.633 39.000 -0.193 0.000 0.983 91 F HN 0.237 nan 8.300 nan 0.000 0.482 92 N N 1.424 120.371 118.700 0.411 0.000 2.132 92 N HA -0.249 4.490 4.740 -0.003 0.000 0.191 92 N C 1.794 177.375 175.510 0.120 0.000 1.015 92 N CA 1.770 54.985 53.050 0.275 0.000 0.864 92 N CB -1.055 37.517 38.487 0.140 0.000 1.006 92 N HN 0.393 nan 8.380 nan 0.000 0.430 93 L N -0.137 121.021 121.223 -0.108 0.000 2.187 93 L HA 0.013 4.352 4.340 -0.003 0.000 0.213 93 L C 1.503 178.102 176.870 -0.451 0.000 1.100 93 L CA 1.408 55.995 54.840 -0.421 0.000 0.765 93 L CB -0.581 41.003 42.059 -0.792 0.000 0.904 93 L HN 0.067 nan 8.230 nan 0.000 0.437 94 F N -0.507 119.542 119.950 0.165 0.000 2.776 94 F HA 0.389 4.915 4.527 -0.003 0.000 0.300 94 F C 1.877 177.712 175.800 0.058 0.000 1.116 94 F CA 0.323 58.404 58.000 0.135 0.000 1.375 94 F CB -0.745 38.397 39.000 0.235 0.000 1.109 94 F HN 0.231 nan 8.300 nan 0.000 0.585 95 G N 1.184 110.115 108.800 0.218 0.000 2.582 95 G HA2 -0.470 3.488 3.960 -0.003 0.000 0.288 95 G HA3 -0.470 3.488 3.960 -0.003 0.000 0.288 95 G C 0.406 175.308 174.900 0.003 0.000 1.247 95 G CA 0.244 45.409 45.100 0.109 0.000 0.972 95 G HN 0.515 nan 8.290 nan 0.000 0.557 96 N N 0.629 119.299 118.700 -0.050 0.000 2.698 96 N HA 0.089 4.827 4.740 -0.003 0.000 0.258 96 N C 1.592 177.036 175.510 -0.109 0.000 0.978 96 N CA 2.862 55.846 53.050 -0.110 0.000 0.777 96 N CB -1.101 37.274 38.487 -0.186 0.000 0.907 96 N HN 2.591 nan 8.380 nan 0.000 0.543 97 G N -1.937 106.868 108.800 0.009 0.000 2.308 97 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.221 97 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.221 97 G C 0.758 175.819 174.900 0.268 0.000 1.032 97 G CA 0.320 45.474 45.100 0.090 0.000 0.623 97 G HN 0.284 nan 8.290 nan 0.000 0.506 98 W N 2.704 124.091 121.300 0.146 0.000 2.595 98 W HA 0.195 4.853 4.660 -0.003 0.000 0.257 98 W C 2.352 178.970 176.519 0.165 0.000 1.267 98 W CA 1.038 58.539 57.345 0.260 0.000 1.300 98 W CB -0.317 29.378 29.460 0.392 0.000 1.120 98 W HN 0.680 nan 8.180 nan 0.000 0.618 99 E N 1.982 122.346 120.200 0.274 0.000 2.333 99 E HA -0.243 4.105 4.350 -0.003 0.000 0.198 99 E C 1.519 178.143 176.600 0.040 0.000 1.007 99 E CA 1.568 58.050 56.400 0.136 0.000 0.845 99 E CB -0.710 29.033 29.700 0.071 0.000 0.766 99 E HN 0.472 nan 8.360 nan 0.000 0.507 100 K N 0.461 120.828 120.400 -0.054 0.000 2.360 100 K HA -0.133 4.185 4.320 -0.003 0.000 0.201 100 K C 1.052 177.488 176.600 -0.273 0.000 1.046 100 K CA 1.307 57.469 56.287 -0.208 0.000 0.945 100 K CB -0.311 31.998 32.500 -0.318 0.000 0.750 100 K HN 0.193 nan 8.250 nan 0.000 0.464 101 H N 0.693 119.806 119.070 0.071 0.000 2.537 101 H HA 0.203 4.757 4.556 -0.003 0.000 0.295 101 H C 0.084 175.441 175.328 0.048 0.000 1.054 101 H CA -0.239 55.831 56.048 0.037 0.000 1.156 101 H CB -0.015 29.747 29.762 -0.000 0.000 1.468 101 H HN 0.155 nan 8.280 nan 0.000 0.551 102 M N 2.929 122.588 119.600 0.098 0.000 2.261 102 M HA 0.038 4.516 4.480 -0.003 0.000 0.350 102 M C -1.986 174.340 176.300 0.044 0.000 1.343 102 M CA -1.080 54.252 55.300 0.054 0.000 1.003 102 M CB -0.043 32.566 32.600 0.015 0.000 1.848 102 M HN 0.029 nan 8.290 nan 0.000 0.456 103 P HA 0.121 nan 4.420 nan 0.000 0.271 103 P C -0.431 176.876 177.300 0.011 0.000 1.216 103 P CA -0.104 63.010 63.100 0.023 0.000 0.776 103 P CB 0.507 32.213 31.700 0.009 0.000 0.881 104 K N 2.226 122.634 120.400 0.014 0.000 2.258 104 K HA 0.173 4.491 4.320 -0.003 0.000 0.264 104 K C 1.679 178.283 176.600 0.007 0.000 1.007 104 K CA -0.472 55.820 56.287 0.008 0.000 0.941 104 K CB 0.202 32.707 32.500 0.009 0.000 0.966 104 K HN 0.429 nan 8.250 nan 0.000 0.480 105 L N 1.068 122.295 121.223 0.006 0.000 2.127 105 L HA -0.254 4.084 4.340 -0.003 0.000 0.211 105 L C 1.557 178.434 176.870 0.012 0.000 1.089 105 L CA 1.543 56.389 54.840 0.009 0.000 0.757 105 L CB -0.385 41.680 42.059 0.009 0.000 0.899 105 L HN 0.667 nan 8.230 nan 0.000 0.434 106 D N -1.222 119.185 120.400 0.011 0.000 2.349 106 D HA -0.144 4.494 4.640 -0.003 0.000 0.224 106 D C 1.572 177.880 176.300 0.012 0.000 1.029 106 D CA 0.466 54.472 54.000 0.011 0.000 0.879 106 D CB -0.103 40.703 40.800 0.009 0.000 0.906 106 D HN 0.422 nan 8.370 nan 0.000 0.528 107 Q N -0.219 119.589 119.800 0.014 0.000 2.356 107 Q HA 0.260 4.598 4.340 -0.003 0.000 0.205 107 Q C 0.310 176.321 176.000 0.018 0.000 0.901 107 Q CA -0.027 55.786 55.803 0.016 0.000 0.938 107 Q CB 0.916 29.665 28.738 0.019 0.000 1.081 107 Q HN 0.295 nan 8.270 nan 0.000 0.517 108 L N 2.565 123.797 121.223 0.016 0.000 2.292 108 L HA 0.342 4.680 4.340 -0.003 0.000 0.284 108 L C -2.187 174.694 176.870 0.019 0.000 1.065 108 L CA -2.211 52.639 54.840 0.017 0.000 0.806 108 L CB 0.642 42.711 42.059 0.016 0.000 1.175 108 L HN -0.161 nan 8.230 nan 0.000 0.431 109 P HA 0.097 nan 4.420 nan 0.000 0.265 109 P C -0.882 176.427 177.300 0.014 0.000 1.193 109 P CA 0.117 63.226 63.100 0.015 0.000 0.765 109 P CB 0.446 32.155 31.700 0.014 0.000 0.823 110 I N 3.779 124.356 120.570 0.012 0.000 2.418 110 I HA 0.191 4.359 4.170 -0.003 0.000 0.287 110 I C 1.238 177.357 176.117 0.003 0.000 1.008 110 I CA -0.496 60.810 61.300 0.011 0.000 1.104 110 I CB 1.761 39.771 38.000 0.016 0.000 1.264 110 I HN 0.367 nan 8.210 nan 0.000 0.438 111 K N 3.650 124.049 120.400 -0.003 0.000 2.296 111 K HA 0.243 4.561 4.320 -0.003 0.000 0.200 111 K C 0.898 177.491 176.600 -0.011 0.000 1.048 111 K CA 0.482 56.764 56.287 -0.009 0.000 0.966 111 K CB 0.418 32.908 32.500 -0.016 0.000 0.754 111 K HN 0.936 nan 8.250 nan 0.000 0.466 112 G N 0.909 109.703 108.800 -0.009 0.000 2.331 112 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.402 112 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.402 112 G C -1.778 173.111 174.900 -0.018 0.000 1.275 112 G CA -0.962 44.132 45.100 -0.010 0.000 1.003 112 G HN 0.008 nan 8.290 nan 0.000 0.500 113 D N 0.094 120.483 120.400 -0.018 0.000 2.354 113 D HA 0.577 5.216 4.640 -0.003 0.000 0.247 113 D C 0.309 176.580 176.300 -0.048 0.000 1.138 113 D CA 0.440 54.422 54.000 -0.030 0.000 0.958 113 D CB 1.137 41.926 40.800 -0.018 0.000 1.144 113 D HN 0.364 nan 8.370 nan 0.000 0.458 114 T N 1.179 115.690 114.554 -0.072 0.000 2.758 114 T HA 0.541 4.889 4.350 -0.003 0.000 0.285 114 T C 0.155 174.814 174.700 -0.068 0.000 0.981 114 T CA -0.442 61.611 62.100 -0.077 0.000 0.965 114 T CB 0.350 69.153 68.868 -0.108 0.000 0.927 114 T HN 0.137 nan 8.240 nan 0.000 0.448 115 I N 4.610 125.145 120.570 -0.060 0.000 2.439 115 I HA 0.440 4.608 4.170 -0.003 0.000 0.283 115 I C -0.581 175.493 176.117 -0.073 0.000 1.023 115 I CA -0.660 60.604 61.300 -0.061 0.000 1.100 115 I CB 1.472 39.441 38.000 -0.051 0.000 1.238 115 I HN 0.458 nan 8.210 nan 0.000 0.445 116 I N 5.066 125.587 120.570 -0.082 0.000 2.377 116 I HA 0.444 4.612 4.170 -0.003 0.000 0.293 116 I C 1.091 177.125 176.117 -0.139 0.000 0.987 116 I CA -0.195 61.044 61.300 -0.101 0.000 1.185 116 I CB 1.677 39.626 38.000 -0.085 0.000 1.341 116 I HN 0.620 nan 8.210 nan 0.000 0.455 117 G N 5.494 114.185 108.800 -0.182 0.000 2.485 117 G HA2 0.186 4.145 3.960 -0.003 0.000 0.260 117 G HA3 0.186 4.145 3.960 -0.003 0.000 0.260 117 G C -0.101 174.572 174.900 -0.379 0.000 1.459 117 G CA -0.584 44.354 45.100 -0.269 0.000 1.060 117 G HN 0.622 nan 8.290 nan 0.000 0.546 118 N N 0.153 118.454 118.700 -0.665 0.000 2.492 118 N HA 0.231 4.969 4.740 -0.003 0.000 0.289 118 N C -0.502 174.541 175.510 -0.778 0.000 1.133 118 N CA -0.243 52.280 53.050 -0.878 0.000 0.961 118 N CB 1.564 38.964 38.487 -1.813 0.000 1.186 118 N HN 0.516 nan 8.380 nan 0.000 0.493 119 D N 0.010 120.184 120.400 -0.376 0.000 2.772 119 D HA -0.159 4.479 4.640 -0.003 0.000 0.233 119 D C -1.225 175.038 176.300 -0.061 0.000 1.143 119 D CA 0.533 54.491 54.000 -0.069 0.000 0.700 119 D CB -0.897 39.921 40.800 0.031 0.000 1.076 119 D HN 0.155 nan 8.370 nan 0.000 0.430 120 V N 0.981 120.850 119.914 -0.074 0.000 2.439 120 V HA 0.447 4.565 4.120 -0.003 0.000 0.282 120 V C 0.228 176.403 176.094 0.135 0.000 1.039 120 V CA -0.706 61.578 62.300 -0.027 0.000 0.913 120 V CB 1.449 33.212 31.823 -0.100 0.000 0.983 120 V HN 0.318 nan 8.190 nan 0.000 0.460 121 W N 7.223 128.498 121.300 -0.041 0.000 2.329 121 W HA 0.622 5.281 4.660 -0.003 0.000 0.312 121 W C -1.097 175.399 176.519 -0.038 0.000 1.054 121 W CA -1.541 55.792 57.345 -0.020 0.000 1.245 121 W CB 0.927 30.399 29.460 0.021 0.000 1.255 121 W HN 0.271 nan 8.180 nan 0.000 0.436 122 I N 6.898 127.488 120.570 0.034 0.000 2.330 122 I HA 0.315 4.484 4.170 -0.003 0.000 0.289 122 I C 1.152 177.147 176.117 -0.204 0.000 1.001 122 I CA -0.634 60.575 61.300 -0.152 0.000 1.193 122 I CB 0.211 38.185 38.000 -0.043 0.000 1.345 122 I HN 0.590 nan 8.210 nan 0.000 0.461 123 G N 5.101 113.647 108.800 -0.424 0.000 2.667 123 G HA2 0.085 4.043 3.960 -0.003 0.000 0.250 123 G HA3 0.085 4.043 3.960 -0.003 0.000 0.250 123 G C 0.125 174.991 174.900 -0.057 0.000 1.212 123 G CA -0.553 44.368 45.100 -0.299 0.000 0.874 123 G HN 0.687 nan 8.290 nan 0.000 0.561 124 K N 0.267 120.680 120.400 0.021 0.000 2.530 124 K HA -0.071 4.247 4.320 -0.003 0.000 0.280 124 K C -0.040 176.574 176.600 0.025 0.000 1.004 124 K CA 0.762 57.078 56.287 0.048 0.000 1.071 124 K CB 0.095 32.627 32.500 0.053 0.000 0.876 124 K HN 0.537 nan 8.250 nan 0.000 0.487 125 D N 0.671 121.103 120.400 0.053 0.000 3.059 125 D HA -0.171 4.467 4.640 -0.003 0.000 0.220 125 D C -0.329 175.981 176.300 0.016 0.000 1.169 125 D CA 0.787 54.811 54.000 0.041 0.000 0.902 125 D CB -1.258 39.558 40.800 0.027 0.000 1.116 125 D HN 0.247 nan 8.370 nan 0.000 0.417 126 V N 0.620 120.537 119.914 0.005 0.000 2.740 126 V HA 0.110 4.228 4.120 -0.003 0.000 0.303 126 V C 1.005 177.096 176.094 -0.005 0.000 1.054 126 V CA -0.125 62.163 62.300 -0.019 0.000 1.106 126 V CB 1.711 33.506 31.823 -0.046 0.000 0.957 126 V HN -0.039 nan 8.190 nan 0.000 0.486 127 V N 5.941 125.846 119.914 -0.016 0.000 2.370 127 V HA 0.406 4.524 4.120 -0.003 0.000 0.283 127 V C -0.085 175.994 176.094 -0.025 0.000 1.023 127 V CA -0.598 61.692 62.300 -0.016 0.000 0.857 127 V CB 1.565 33.381 31.823 -0.011 0.000 0.985 127 V HN 0.544 nan 8.190 nan 0.000 0.443 128 I N 5.913 126.467 120.570 -0.028 0.000 2.307 128 I HA 0.370 4.538 4.170 -0.003 0.000 0.289 128 I C 0.279 176.373 176.117 -0.038 0.000 1.021 128 I CA -0.346 60.932 61.300 -0.036 0.000 1.224 128 I CB 1.222 39.199 38.000 -0.038 0.000 1.376 128 I HN 0.463 nan 8.210 nan 0.000 0.470 129 M N 7.659 127.238 119.600 -0.034 0.000 2.197 129 M HA 0.372 4.850 4.480 -0.003 0.000 0.305 129 M C -2.129 174.148 176.300 -0.039 0.000 1.162 129 M CA -2.115 53.167 55.300 -0.030 0.000 1.099 129 M CB -0.207 32.378 32.600 -0.025 0.000 1.430 129 M HN 0.125 nan 8.290 nan 0.000 0.481 130 P HA 0.158 nan 4.420 nan 0.000 0.267 130 P C 0.568 177.843 177.300 -0.040 0.000 1.200 130 P CA 0.714 63.788 63.100 -0.044 0.000 0.772 130 P CB 0.327 32.006 31.700 -0.034 0.000 0.855 131 G N 0.595 109.368 108.800 -0.046 0.000 2.143 131 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.248 131 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.248 131 G C 0.070 174.948 174.900 -0.036 0.000 0.991 131 G CA -0.215 44.863 45.100 -0.036 0.000 0.689 131 G HN 0.526 nan 8.290 nan 0.000 0.522 132 V N 1.054 120.942 119.914 -0.043 0.000 2.567 132 V HA 0.595 4.713 4.120 -0.003 0.000 0.289 132 V C 0.037 176.104 176.094 -0.046 0.000 1.049 132 V CA -0.465 61.810 62.300 -0.042 0.000 0.969 132 V CB 1.722 33.518 31.823 -0.045 0.000 0.995 132 V HN 0.240 nan 8.190 nan 0.000 0.471 133 K N 5.437 125.812 120.400 -0.042 0.000 2.292 133 K HA 0.632 4.950 4.320 -0.003 0.000 0.257 133 K C -1.003 175.565 176.600 -0.053 0.000 0.940 133 K CA -0.359 55.900 56.287 -0.047 0.000 0.811 133 K CB 2.196 34.674 32.500 -0.037 0.000 1.120 133 K HN 0.466 nan 8.250 nan 0.000 0.428 134 I N 1.477 122.006 120.570 -0.068 0.000 2.389 134 I HA 0.286 4.454 4.170 -0.003 0.000 0.288 134 I C 0.795 176.850 176.117 -0.103 0.000 0.999 134 I CA -0.860 60.392 61.300 -0.080 0.000 1.129 134 I CB 2.051 40.000 38.000 -0.086 0.000 1.288 134 I HN 0.599 nan 8.210 nan 0.000 0.444 135 G N 4.119 112.861 108.800 -0.096 0.000 2.569 135 G HA2 0.123 4.081 3.960 -0.003 0.000 0.249 135 G HA3 0.123 4.081 3.960 -0.003 0.000 0.249 135 G C -0.259 174.515 174.900 -0.209 0.000 1.216 135 G CA -0.489 44.545 45.100 -0.111 0.000 0.845 135 G HN 0.574 nan 8.290 nan 0.000 0.568 136 D N -0.109 120.135 120.400 -0.261 0.000 2.571 136 D HA 0.235 4.873 4.640 -0.003 0.000 0.231 136 D C 1.491 177.376 176.300 -0.692 0.000 1.133 136 D CA 1.834 55.536 54.000 -0.496 0.000 0.862 136 D CB 0.773 41.304 40.800 -0.449 0.000 1.179 136 D HN 0.898 nan 8.370 nan 0.000 0.474 137 G N 0.868 109.237 108.800 -0.717 0.000 2.184 137 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.264 137 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.264 137 G C 0.561 175.190 174.900 -0.451 0.000 0.975 137 G CA 0.483 45.071 45.100 -0.854 0.000 0.642 137 G HN 0.887 nan 8.290 nan 0.000 0.536 138 A N -0.491 122.151 122.820 -0.297 0.000 2.406 138 A HA 0.681 4.999 4.320 -0.003 0.000 0.243 138 A C 0.372 177.923 177.584 -0.056 0.000 1.082 138 A CA 0.443 52.397 52.037 -0.137 0.000 0.786 138 A CB 0.370 19.297 19.000 -0.122 0.000 1.029 138 A HN 0.885 nan 8.150 nan 0.000 0.495 139 I N 1.276 121.813 120.570 -0.054 0.000 2.466 139 I HA 0.325 4.494 4.170 -0.003 0.000 0.289 139 I C -0.996 175.002 176.117 -0.199 0.000 1.026 139 I CA -0.633 60.613 61.300 -0.089 0.000 1.078 139 I CB 2.105 40.095 38.000 -0.017 0.000 1.249 139 I HN 0.275 nan 8.210 nan 0.000 0.429 140 V N 5.686 125.420 119.914 -0.300 0.000 2.357 140 V HA 0.503 4.622 4.120 -0.003 0.000 0.284 140 V C 0.622 176.485 176.094 -0.385 0.000 1.018 140 V CA -0.731 61.406 62.300 -0.271 0.000 0.841 140 V CB 1.446 33.152 31.823 -0.194 0.000 0.991 140 V HN 0.846 nan 8.190 nan 0.000 0.437 141 A N 4.263 126.905 122.820 -0.296 0.000 2.520 141 A HA 0.602 4.920 4.320 -0.003 0.000 0.235 141 A C 0.995 178.438 177.584 -0.235 0.000 1.065 141 A CA 0.429 52.293 52.037 -0.287 0.000 0.764 141 A CB 0.123 19.018 19.000 -0.175 0.000 1.002 141 A HN 1.563 nan 8.150 nan 0.000 0.502 142 A N 2.545 125.235 122.820 -0.217 0.000 2.587 142 A HA 0.282 4.601 4.320 -0.003 0.000 0.233 142 A C 1.079 178.613 177.584 -0.083 0.000 1.049 142 A CA 0.699 52.663 52.037 -0.122 0.000 0.754 142 A CB -0.393 18.567 19.000 -0.067 0.000 0.977 142 A HN 1.386 nan 8.150 nan 0.000 0.509 143 N N -0.325 118.342 118.700 -0.055 0.000 2.828 143 N HA -0.157 4.581 4.740 -0.003 0.000 0.248 143 N C 0.018 175.502 175.510 -0.044 0.000 1.044 143 N CA 1.202 54.230 53.050 -0.037 0.000 0.851 143 N CB -1.657 36.814 38.487 -0.027 0.000 1.136 143 N HN 0.653 nan 8.380 nan 0.000 0.572 144 S N 0.399 116.062 115.700 -0.063 0.000 2.584 144 S HA 0.363 4.832 4.470 -0.003 0.000 0.270 144 S C 0.696 175.269 174.600 -0.045 0.000 1.346 144 S CA -0.317 57.847 58.200 -0.060 0.000 1.018 144 S CB 2.153 65.304 63.200 -0.082 0.000 0.899 144 S HN 0.124 nan 8.310 nan 0.000 0.542 145 V N 2.995 122.885 119.914 -0.040 0.000 2.349 145 V HA 0.262 4.380 4.120 -0.003 0.000 0.284 145 V C -0.453 175.619 176.094 -0.036 0.000 1.014 145 V CA -0.680 61.600 62.300 -0.033 0.000 0.826 145 V CB 1.371 33.179 31.823 -0.025 0.000 1.009 145 V HN 0.662 nan 8.190 nan 0.000 0.431 146 V N 6.356 126.247 119.914 -0.039 0.000 2.368 146 V HA 0.176 4.295 4.120 -0.003 0.000 0.266 146 V C 0.923 176.995 176.094 -0.036 0.000 1.045 146 V CA 0.256 62.531 62.300 -0.042 0.000 0.899 146 V CB 1.320 33.113 31.823 -0.049 0.000 1.006 146 V HN 0.804 nan 8.190 nan 0.000 0.470 147 V N 2.255 122.149 119.914 -0.033 0.000 3.645 147 V HA 0.397 4.516 4.120 -0.003 0.000 0.275 147 V C 0.483 176.560 176.094 -0.028 0.000 1.356 147 V CA 0.414 62.697 62.300 -0.029 0.000 1.051 147 V CB -0.290 31.518 31.823 -0.026 0.000 0.828 147 V HN 0.830 nan 8.190 nan 0.000 0.441 148 K N -0.596 119.787 120.400 -0.029 0.000 2.439 148 K HA 0.561 4.879 4.320 -0.003 0.000 0.260 148 K C -1.530 175.053 176.600 -0.029 0.000 1.032 148 K CA -0.866 55.405 56.287 -0.026 0.000 0.882 148 K CB 1.279 33.766 32.500 -0.022 0.000 1.420 148 K HN -0.042 nan 8.250 nan 0.000 0.455 149 D N 0.753 121.138 120.400 -0.026 0.000 2.382 149 D HA 0.231 4.869 4.640 -0.003 0.000 0.240 149 D C -0.289 175.994 176.300 -0.029 0.000 1.146 149 D CA 0.210 54.193 54.000 -0.028 0.000 0.897 149 D CB 0.528 41.316 40.800 -0.021 0.000 1.197 149 D HN 0.376 nan 8.370 nan 0.000 0.432 150 I N 1.191 121.739 120.570 -0.036 0.000 2.436 150 I HA 0.396 4.564 4.170 -0.003 0.000 0.289 150 I C 0.382 176.481 176.117 -0.030 0.000 1.010 150 I CA -0.983 60.295 61.300 -0.036 0.000 1.098 150 I CB 1.764 39.733 38.000 -0.052 0.000 1.266 150 I HN 0.291 nan 8.210 nan 0.000 0.434 151 A N 7.665 130.477 122.820 -0.012 0.000 2.346 151 A HA 0.521 4.840 4.320 -0.003 0.000 0.252 151 A C -2.429 175.161 177.584 0.011 0.000 1.089 151 A CA -1.104 50.938 52.037 0.008 0.000 0.797 151 A CB -0.449 18.568 19.000 0.029 0.000 1.047 151 A HN 0.418 nan 8.150 nan 0.000 0.494 152 P HA 0.144 nan 4.420 nan 0.000 0.266 152 P C -0.623 176.773 177.300 0.160 0.000 1.195 152 P CA 0.756 63.885 63.100 0.049 0.000 0.768 152 P CB -0.130 31.678 31.700 0.181 0.000 0.838 153 Y N -1.578 118.765 120.300 0.071 0.000 4.079 153 Y HA -0.230 4.319 4.550 -0.003 0.000 0.223 153 Y C 0.565 176.459 175.900 -0.009 0.000 1.155 153 Y CA 0.122 58.268 58.100 0.077 0.000 1.805 153 Y CB -1.607 36.967 38.460 0.189 0.000 1.571 153 Y HN 0.330 nan 8.280 nan 0.000 0.654 154 M N 0.746 120.380 119.600 0.056 0.000 2.277 154 M HA 0.352 4.831 4.480 -0.003 0.000 0.350 154 M C 0.229 176.508 176.300 -0.034 0.000 1.180 154 M CA -0.475 54.829 55.300 0.006 0.000 1.103 154 M CB 0.971 33.569 32.600 -0.003 0.000 1.577 154 M HN 0.114 nan 8.290 nan 0.000 0.459 155 L N 2.499 123.693 121.223 -0.048 0.000 2.331 155 L HA 0.598 4.936 4.340 -0.003 0.000 0.278 155 L C 0.217 177.047 176.870 -0.066 0.000 1.106 155 L CA -0.384 54.416 54.840 -0.066 0.000 0.824 155 L CB 0.821 42.841 42.059 -0.064 0.000 1.142 155 L HN 0.833 nan 8.230 nan 0.000 0.443 156 A N 2.358 125.126 122.820 -0.088 0.000 2.498 156 A HA 0.973 5.291 4.320 -0.003 0.000 0.298 156 A C -0.429 177.098 177.584 -0.096 0.000 1.075 156 A CA -0.142 51.848 52.037 -0.079 0.000 0.714 156 A CB 2.039 20.995 19.000 -0.074 0.000 1.299 156 A HN 0.750 nan 8.150 nan 0.000 0.407 157 G N -1.160 107.594 108.800 -0.078 0.000 2.601 157 G HA2 0.848 4.807 3.960 -0.003 0.000 0.291 157 G HA3 0.848 4.807 3.960 -0.003 0.000 0.291 157 G C -0.110 174.754 174.900 -0.060 0.000 1.456 157 G CA 0.456 45.507 45.100 -0.081 0.000 0.804 157 G HN 2.637 nan 8.290 nan 0.000 0.499 158 G N -0.145 108.621 108.800 -0.057 0.000 2.498 158 G HA2 0.374 4.333 3.960 -0.003 0.000 0.651 158 G HA3 0.374 4.333 3.960 -0.003 0.000 0.651 158 G C -1.110 173.766 174.900 -0.039 0.000 1.284 158 G CA -0.004 45.070 45.100 -0.043 0.000 0.950 158 G HN 1.815 nan 8.290 nan 0.000 0.511 159 N N 1.206 119.888 118.700 -0.031 0.000 2.609 159 N HA 0.567 5.305 4.740 -0.003 0.000 0.268 159 N C -2.030 173.466 175.510 -0.023 0.000 1.106 159 N CA -1.113 51.921 53.050 -0.027 0.000 0.823 159 N CB 1.285 39.758 38.487 -0.023 0.000 1.263 159 N HN 0.669 nan 8.380 nan 0.000 0.533 160 P HA 0.330 nan 4.420 nan 0.000 0.275 160 P C -0.485 176.797 177.300 -0.030 0.000 1.228 160 P CA -0.521 62.563 63.100 -0.026 0.000 0.786 160 P CB 0.773 32.459 31.700 -0.023 0.000 0.927 161 A N 3.233 126.031 122.820 -0.036 0.000 2.462 161 A HA 0.239 4.558 4.320 -0.003 0.000 0.243 161 A C 0.280 177.841 177.584 -0.037 0.000 1.076 161 A CA -0.101 51.910 52.037 -0.042 0.000 0.773 161 A CB -0.294 18.675 19.000 -0.052 0.000 1.010 161 A HN 0.644 nan 8.150 nan 0.000 0.493 162 N N 0.813 119.491 118.700 -0.037 0.000 2.265 162 N HA 0.241 4.979 4.740 -0.003 0.000 0.300 162 N C -1.059 174.430 175.510 -0.035 0.000 1.148 162 N CA -0.550 52.481 53.050 -0.031 0.000 0.772 162 N CB 1.606 40.078 38.487 -0.025 0.000 1.434 162 N HN 0.730 nan 8.380 nan 0.000 0.481 163 E N 1.077 121.260 120.200 -0.029 0.000 2.417 163 E HA 0.051 4.399 4.350 -0.003 0.000 0.261 163 E C 0.721 177.306 176.600 -0.025 0.000 1.000 163 E CA 0.288 56.672 56.400 -0.027 0.000 0.919 163 E CB 1.038 30.728 29.700 -0.016 0.000 0.955 163 E HN 0.477 nan 8.360 nan 0.000 0.455 164 I N 2.949 123.501 120.570 -0.030 0.000 2.685 164 I HA -0.015 4.154 4.170 -0.003 0.000 0.251 164 I C 0.556 176.661 176.117 -0.021 0.000 1.102 164 I CA 0.686 61.969 61.300 -0.027 0.000 1.442 164 I CB 0.140 38.119 38.000 -0.036 0.000 1.194 164 I HN 0.476 nan 8.210 nan 0.000 0.448 165 K N 0.010 120.396 120.400 -0.023 0.000 2.642 165 K HA 0.382 4.700 4.320 -0.003 0.000 0.290 165 K C -1.378 175.210 176.600 -0.021 0.000 1.006 165 K CA -0.851 55.426 56.287 -0.017 0.000 0.869 165 K CB 1.004 33.493 32.500 -0.018 0.000 1.499 165 K HN -0.154 nan 8.250 nan 0.000 0.403 166 Q N 0.935 120.731 119.800 -0.008 0.000 2.352 166 Q HA 0.172 4.511 4.340 -0.003 0.000 0.260 166 Q C 0.558 176.511 176.000 -0.078 0.000 0.976 166 Q CA -0.113 55.687 55.803 -0.005 0.000 0.881 166 Q CB 1.095 29.855 28.738 0.037 0.000 1.235 166 Q HN 0.456 nan 8.270 nan 0.000 0.419 167 R N 1.042 121.436 120.500 -0.177 0.000 2.092 167 R HA -0.021 4.317 4.340 -0.003 0.000 0.231 167 R C -0.078 175.824 176.300 -0.662 0.000 1.119 167 R CA 1.042 56.832 56.100 -0.518 0.000 0.970 167 R CB 0.208 30.003 30.300 -0.841 0.000 0.864 167 R HN 0.373 nan 8.270 nan 0.000 0.440 168 F N -0.201 119.787 119.950 0.064 0.000 2.640 168 F HA 0.178 4.704 4.527 -0.002 0.000 0.324 168 F C -0.243 175.561 175.800 0.006 0.000 1.077 168 F CA -2.416 55.592 58.000 0.015 0.000 0.965 168 F CB 0.472 39.447 39.000 -0.041 0.000 1.351 168 F HN -0.067 nan 8.300 nan 0.000 0.487 169 D N -0.351 120.173 120.400 0.206 0.000 2.378 169 D HA 0.118 4.756 4.640 -0.003 0.000 0.238 169 D C 0.853 177.207 176.300 0.090 0.000 1.180 169 D CA -0.254 53.811 54.000 0.108 0.000 0.895 169 D CB 0.668 41.511 40.800 0.071 0.000 1.192 169 D HN 0.514 nan 8.370 nan 0.000 0.438 170 Q N 0.397 120.235 119.800 0.063 0.000 2.124 170 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 170 Q C 1.284 177.305 176.000 0.035 0.000 0.977 170 Q CA 2.137 57.972 55.803 0.054 0.000 0.850 170 Q CB -0.460 28.306 28.738 0.045 0.000 0.901 170 Q HN 0.752 nan 8.270 nan 0.000 0.429 171 D N -1.730 118.684 120.400 0.024 0.000 2.117 171 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 171 D C 1.468 177.758 176.300 -0.017 0.000 0.987 171 D CA 1.893 55.897 54.000 0.006 0.000 0.829 171 D CB -0.122 40.680 40.800 0.002 0.000 0.961 171 D HN 0.303 nan 8.370 nan 0.000 0.460 172 T N -0.035 114.503 114.554 -0.028 0.000 2.708 172 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 172 T C 2.049 176.665 174.700 -0.141 0.000 1.037 172 T CA 1.100 63.141 62.100 -0.100 0.000 1.146 172 T CB -0.298 68.496 68.868 -0.124 0.000 0.865 172 T HN 0.196 nan 8.240 nan 0.000 0.435 173 I N 1.571 122.094 120.570 -0.078 0.000 2.163 173 I HA -0.236 3.932 4.170 -0.003 0.000 0.243 173 I C 2.444 178.542 176.117 -0.032 0.000 1.085 173 I CA 1.074 62.305 61.300 -0.115 0.000 1.347 173 I CB -0.443 37.586 38.000 0.049 0.000 1.044 173 I HN 0.187 nan 8.210 nan 0.000 0.408 174 N N 0.759 119.464 118.700 0.009 0.000 2.061 174 N HA -0.227 4.511 4.740 -0.003 0.000 0.193 174 N C 1.831 177.348 175.510 0.012 0.000 1.030 174 N CA 1.428 54.496 53.050 0.029 0.000 0.856 174 N CB -0.420 38.083 38.487 0.026 0.000 1.023 174 N HN 0.494 nan 8.380 nan 0.000 0.424 175 Q N 0.225 120.012 119.800 -0.021 0.000 2.079 175 Q HA 0.002 4.340 4.340 -0.003 0.000 0.200 175 Q C 2.285 178.262 176.000 -0.038 0.000 0.974 175 Q CA 0.752 56.538 55.803 -0.027 0.000 0.840 175 Q CB -0.156 28.557 28.738 -0.042 0.000 0.898 175 Q HN 0.363 nan 8.270 nan 0.000 0.430 176 L N 0.439 121.617 121.223 -0.074 0.000 2.042 176 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 176 L C 2.319 179.210 176.870 0.035 0.000 1.076 176 L CA 1.032 55.843 54.840 -0.047 0.000 0.749 176 L CB -0.399 41.572 42.059 -0.146 0.000 0.893 176 L HN 0.251 nan 8.230 nan 0.000 0.432 177 L N -0.587 120.719 121.223 0.137 0.000 2.141 177 L HA -0.222 4.117 4.340 -0.003 0.000 0.209 177 L C 2.125 179.042 176.870 0.077 0.000 1.094 177 L CA 1.122 56.086 54.840 0.207 0.000 0.763 177 L CB -0.465 41.731 42.059 0.228 0.000 0.908 177 L HN 0.312 nan 8.230 nan 0.000 0.437 178 D N 0.601 121.018 120.400 0.029 0.000 2.103 178 D HA -0.170 4.468 4.640 -0.003 0.000 0.199 178 D C 2.117 178.400 176.300 -0.029 0.000 0.978 178 D CA 1.217 55.224 54.000 0.012 0.000 0.829 178 D CB 0.062 40.873 40.800 0.020 0.000 0.981 178 D HN 0.419 nan 8.370 nan 0.000 0.464 179 I N -1.974 118.557 120.570 -0.065 0.000 2.439 179 I HA 0.037 4.206 4.170 -0.003 0.000 0.251 179 I C 0.164 176.108 176.117 -0.287 0.000 1.139 179 I CA 0.378 61.650 61.300 -0.047 0.000 1.438 179 I CB -0.466 37.568 38.000 0.057 0.000 1.085 179 I HN -0.176 nan 8.210 nan 0.000 0.427 180 K N 2.283 122.286 120.400 -0.661 0.000 3.689 180 K HA -0.194 4.124 4.320 -0.003 0.000 0.276 180 K C 0.701 176.312 176.600 -1.649 0.000 0.932 180 K CA 0.679 56.119 56.287 -1.412 0.000 0.758 180 K CB -1.275 30.799 32.500 -0.711 0.000 1.500 180 K HN 0.837 nan 8.250 nan 0.000 0.448 181 W N 0.256 120.503 121.300 -1.754 0.000 2.350 181 W HA -0.251 4.407 4.660 -0.003 0.000 0.289 181 W C 1.156 176.985 176.519 -1.149 0.000 1.215 181 W CA 1.459 57.564 57.345 -2.065 0.000 1.236 181 W CB -1.202 27.239 29.460 -1.699 0.000 1.130 181 W HN 0.613 nan 8.180 nan 0.000 0.541 182 W N 1.936 122.540 121.300 -1.160 0.000 2.421 182 W HA -0.021 4.637 4.660 -0.002 0.000 0.270 182 W C 1.229 177.660 176.519 -0.147 0.000 1.233 182 W CA 1.155 58.045 57.345 -0.759 0.000 1.226 182 W CB -1.790 27.190 29.460 -0.801 0.000 1.121 182 W HN -0.238 nan 8.180 nan 0.000 0.579 183 N N -0.660 117.931 118.700 -0.181 0.000 2.280 183 N HA -0.023 4.715 4.740 -0.003 0.000 0.192 183 N C -0.026 175.607 175.510 0.206 0.000 1.109 183 N CA 0.060 53.153 53.050 0.072 0.000 0.855 183 N CB -0.383 38.129 38.487 0.042 0.000 0.974 183 N HN 0.008 nan 8.380 nan 0.000 0.482 184 W N 2.274 123.603 121.300 0.049 0.000 2.137 184 W HA 0.232 4.891 4.660 -0.001 0.000 0.344 184 W C -1.809 174.775 176.519 0.109 0.000 1.286 184 W CA -2.186 55.199 57.345 0.066 0.000 1.240 184 W CB -1.045 28.458 29.460 0.072 0.000 1.141 184 W HN -0.084 nan 8.180 nan 0.000 0.579 185 P HA -0.107 nan 4.420 nan 0.000 0.264 185 P C 1.117 178.565 177.300 0.247 0.000 1.183 185 P CA 0.084 63.311 63.100 0.212 0.000 0.763 185 P CB 0.460 32.229 31.700 0.116 0.000 0.807 186 I N 3.574 124.288 120.570 0.239 0.000 2.315 186 I HA -0.271 3.897 4.170 -0.003 0.000 0.251 186 I C 1.652 177.873 176.117 0.174 0.000 1.125 186 I CA 1.808 63.256 61.300 0.246 0.000 1.392 186 I CB -0.539 37.620 38.000 0.266 0.000 1.065 186 I HN 0.422 nan 8.210 nan 0.000 0.424 187 D N 0.336 120.814 120.400 0.130 0.000 2.178 187 D HA -0.206 4.432 4.640 -0.003 0.000 0.202 187 D C 2.046 178.388 176.300 0.071 0.000 0.974 187 D CA 1.262 55.313 54.000 0.085 0.000 0.841 187 D CB -0.475 40.359 40.800 0.056 0.000 0.953 187 D HN 0.318 nan 8.370 nan 0.000 0.478 188 I N 1.393 122.012 120.570 0.083 0.000 2.252 188 I HA -0.147 4.021 4.170 -0.003 0.000 0.245 188 I C 2.806 179.030 176.117 0.178 0.000 1.102 188 I CA 0.379 61.706 61.300 0.045 0.000 1.385 188 I CB -0.886 37.069 38.000 -0.074 0.000 1.064 188 I HN 0.029 nan 8.210 nan 0.000 0.414 189 I N 1.218 121.972 120.570 0.306 0.000 2.118 189 I HA -0.358 3.810 4.170 -0.003 0.000 0.241 189 I C 2.311 178.486 176.117 0.096 0.000 1.070 189 I CA 1.481 62.945 61.300 0.273 0.000 1.327 189 I CB -0.616 37.527 38.000 0.239 0.000 1.034 189 I HN 0.276 nan 8.210 nan 0.000 0.405 190 N N 0.908 119.653 118.700 0.075 0.000 2.104 190 N HA -0.202 4.536 4.740 -0.003 0.000 0.190 190 N C 1.679 177.194 175.510 0.008 0.000 1.024 190 N CA 1.361 54.427 53.050 0.027 0.000 0.853 190 N CB -0.338 38.173 38.487 0.040 0.000 1.008 190 N HN 0.469 nan 8.380 nan 0.000 0.424 191 E N -0.031 120.179 120.200 0.017 0.000 2.338 191 E HA -0.006 4.342 4.350 -0.003 0.000 0.197 191 E C 0.392 176.984 176.600 -0.013 0.000 1.007 191 E CA 0.537 56.934 56.400 -0.006 0.000 0.849 191 E CB 0.072 29.760 29.700 -0.020 0.000 0.774 191 E HN 0.358 nan 8.360 nan 0.000 0.506 192 N N -0.197 118.506 118.700 0.005 0.000 2.194 192 N HA 0.152 4.890 4.740 -0.003 0.000 0.231 192 N C 1.146 176.601 175.510 -0.090 0.000 1.247 192 N CA 0.008 53.058 53.050 0.000 0.000 0.884 192 N CB 0.725 39.295 38.487 0.138 0.000 1.146 192 N HN 0.111 nan 8.380 nan 0.000 0.516 193 I N 1.862 122.360 120.570 -0.121 0.000 2.208 193 I HA -0.320 3.848 4.170 -0.003 0.000 0.245 193 I C 2.286 178.280 176.117 -0.205 0.000 1.097 193 I CA 1.488 62.662 61.300 -0.210 0.000 1.363 193 I CB -0.084 37.819 38.000 -0.162 0.000 1.051 193 I HN 0.146 nan 8.210 nan 0.000 0.413 194 D N 1.429 121.749 120.400 -0.134 0.000 2.149 194 D HA -0.246 4.392 4.640 -0.003 0.000 0.198 194 D C 1.783 178.003 176.300 -0.134 0.000 0.990 194 D CA 1.521 55.452 54.000 -0.116 0.000 0.839 194 D CB -0.441 40.312 40.800 -0.078 0.000 0.948 194 D HN 0.374 nan 8.370 nan 0.000 0.460 195 K N -0.056 120.262 120.400 -0.137 0.000 2.167 195 K HA 0.110 4.428 4.320 -0.003 0.000 0.203 195 K C 2.505 178.971 176.600 -0.224 0.000 1.052 195 K CA 0.298 56.503 56.287 -0.137 0.000 0.956 195 K CB 0.181 32.632 32.500 -0.083 0.000 0.735 195 K HN 0.195 nan 8.250 nan 0.000 0.451 196 I N 1.273 121.634 120.570 -0.348 0.000 2.315 196 I HA -0.259 3.910 4.170 -0.003 0.000 0.248 196 I C 2.062 177.911 176.117 -0.447 0.000 1.117 196 I CA 1.171 62.093 61.300 -0.630 0.000 1.404 196 I CB -0.118 37.217 38.000 -1.109 0.000 1.071 196 I HN 0.088 nan 8.210 nan 0.000 0.419 197 L N 0.605 121.640 121.223 -0.313 0.000 2.217 197 L HA -0.161 4.177 4.340 -0.003 0.000 0.211 197 L C 1.517 178.317 176.870 -0.116 0.000 1.107 197 L CA 1.027 55.756 54.840 -0.185 0.000 0.783 197 L CB -0.431 41.540 42.059 -0.147 0.000 0.919 197 L HN 0.439 nan 8.230 nan 0.000 0.442 198 D N -3.443 116.877 120.400 -0.133 0.000 2.431 198 D HA -0.022 4.616 4.640 -0.003 0.000 0.213 198 D C 0.595 176.811 176.300 -0.139 0.000 1.130 198 D CA -0.181 53.760 54.000 -0.099 0.000 0.834 198 D CB -0.004 40.751 40.800 -0.075 0.000 0.985 198 D HN -0.029 nan 8.370 nan 0.000 0.504 199 N N -0.513 118.069 118.700 -0.196 0.000 2.936 199 N HA -0.223 4.515 4.740 -0.003 0.000 0.236 199 N C 0.870 176.266 175.510 -0.190 0.000 0.930 199 N CA 1.302 54.198 53.050 -0.256 0.000 0.966 199 N CB -1.831 36.412 38.487 -0.407 0.000 1.090 199 N HN 0.394 nan 8.380 nan 0.000 0.592 200 S N -0.953 114.663 115.700 -0.140 0.000 2.603 200 S HA 0.053 4.522 4.470 -0.003 0.000 0.229 200 S C 1.731 176.288 174.600 -0.072 0.000 0.972 200 S CA 0.498 58.640 58.200 -0.096 0.000 0.935 200 S CB -0.017 63.138 63.200 -0.075 0.000 0.769 200 S HN 0.310 nan 8.310 nan 0.000 0.536 201 I N 2.955 123.476 120.570 -0.083 0.000 2.423 201 I HA -0.078 4.090 4.170 -0.003 0.000 0.254 201 I C 1.878 178.010 176.117 0.025 0.000 1.151 201 I CA 0.692 61.987 61.300 -0.008 0.000 1.421 201 I CB -0.369 37.599 38.000 -0.053 0.000 1.079 201 I HN 0.627 nan 8.210 nan 0.000 0.431 202 I N -2.248 118.301 120.570 -0.036 0.000 3.428 202 I HA 0.081 4.249 4.170 -0.003 0.000 0.286 202 I C 1.289 177.390 176.117 -0.026 0.000 1.287 202 I CA 0.003 61.287 61.300 -0.027 0.000 1.396 202 I CB -0.436 37.522 38.000 -0.070 0.000 1.062 202 I HN -0.102 nan 8.210 nan 0.000 0.471 203 R N 0.000 120.481 120.500 -0.032 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 203 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 203 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535