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 1e00_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.516 177.300 0.359 0.000 1.155 9 P CA 0.000 63.261 63.100 0.268 0.000 0.800 9 P CB 0.000 31.783 31.700 0.139 0.000 0.726 10 F N 0.977 120.937 119.950 0.017 0.000 2.427 10 F HA 0.488 5.009 4.527 -0.011 0.000 0.346 10 F C 0.858 176.691 175.800 0.055 0.000 1.120 10 F CA -0.716 57.304 58.000 0.033 0.000 1.033 10 F CB 2.105 41.111 39.000 0.010 0.000 1.126 10 F HN 0.239 nan 8.300 nan 0.000 0.462 11 E N 3.030 123.317 120.200 0.146 0.000 2.092 11 E HA 0.348 4.691 4.350 -0.011 0.000 0.271 11 E C -0.141 176.621 176.600 0.270 0.000 0.919 11 E CA -0.176 56.323 56.400 0.166 0.000 0.760 11 E CB 0.722 30.481 29.700 0.098 0.000 1.106 11 E HN 0.475 nan 8.360 nan 0.000 0.408 12 L N 2.305 123.715 121.223 0.312 0.000 2.341 12 L HA 0.196 4.530 4.340 -0.011 0.000 0.214 12 L C 0.355 177.687 176.870 0.770 0.000 1.115 12 L CA 0.744 55.855 54.840 0.452 0.000 0.820 12 L CB -0.271 41.831 42.059 0.072 0.000 0.944 12 L HN 0.324 nan 8.230 nan 0.000 0.452 13 S N -0.669 115.375 115.700 0.573 0.000 2.562 13 S HA 0.717 5.181 4.470 -0.011 0.000 0.275 13 S C 0.476 175.243 174.600 0.278 0.000 1.281 13 S CA 0.039 58.530 58.200 0.486 0.000 1.045 13 S CB 1.410 64.806 63.200 0.327 0.000 0.962 13 S HN 0.462 nan 8.310 nan 0.000 0.503 14 G N 1.897 110.806 108.800 0.182 0.000 2.332 14 G HA2 0.118 4.072 3.960 -0.011 0.000 0.265 14 G HA3 0.118 4.072 3.960 -0.011 0.000 0.265 14 G C -1.345 173.429 174.900 -0.211 0.000 1.329 14 G CA -1.013 44.037 45.100 -0.083 0.000 0.949 14 G HN 0.721 nan 8.290 nan 0.000 0.476 15 K N -0.390 119.801 120.400 -0.347 0.000 2.379 15 K HA 0.457 4.771 4.320 -0.011 0.000 0.284 15 K C -1.346 174.949 176.600 -0.508 0.000 1.044 15 K CA -0.328 55.792 56.287 -0.278 0.000 0.974 15 K CB 0.464 32.838 32.500 -0.210 0.000 0.962 15 K HN 0.464 nan 8.250 nan 0.000 0.474 16 W N 4.966 126.293 121.300 0.045 0.000 3.097 16 W HA 0.392 5.047 4.660 -0.009 0.000 0.335 16 W C -0.999 175.552 176.519 0.054 0.000 1.114 16 W CA -0.942 56.432 57.345 0.049 0.000 1.231 16 W CB 1.406 30.898 29.460 0.053 0.000 1.388 16 W HN 0.244 nan 8.180 nan 0.000 0.485 17 I N 2.359 123.106 120.570 0.295 0.000 2.569 17 I HA 0.348 4.511 4.170 -0.011 0.000 0.296 17 I C 0.306 176.524 176.117 0.168 0.000 1.028 17 I CA -1.019 60.397 61.300 0.194 0.000 1.082 17 I CB 1.679 39.749 38.000 0.117 0.000 1.264 17 I HN 0.270 nan 8.210 nan 0.000 0.429 18 T N 4.333 118.971 114.554 0.139 0.000 2.851 18 T HA 0.245 4.589 4.350 -0.011 0.000 0.298 18 T C 1.132 175.840 174.700 0.014 0.000 0.977 18 T CA -0.254 61.888 62.100 0.071 0.000 1.126 18 T CB 0.843 69.748 68.868 0.061 0.000 0.916 18 T HN 0.688 nan 8.240 nan 0.000 0.529 19 S N 1.614 117.283 115.700 -0.052 0.000 2.506 19 S HA 0.226 4.689 4.470 -0.011 0.000 0.230 19 S C -0.274 174.036 174.600 -0.483 0.000 1.066 19 S CA 0.074 58.151 58.200 -0.205 0.000 0.940 19 S CB 0.117 63.267 63.200 -0.084 0.000 0.818 19 S HN 0.694 nan 8.310 nan 0.000 0.518 20 Y N -0.081 120.065 120.300 -0.256 0.000 2.534 20 Y HA 0.649 5.193 4.550 -0.010 0.000 0.345 20 Y C -0.848 174.885 175.900 -0.279 0.000 1.031 20 Y CA -1.030 56.889 58.100 -0.302 0.000 1.022 20 Y CB 1.455 39.551 38.460 -0.607 0.000 1.292 20 Y HN -0.012 nan 8.280 nan 0.000 0.459 21 I N 1.451 122.107 120.570 0.144 0.000 2.582 21 I HA 0.665 4.828 4.170 -0.011 0.000 0.292 21 I C -0.136 176.178 176.117 0.329 0.000 1.066 21 I CA -0.775 60.653 61.300 0.214 0.000 1.053 21 I CB 2.411 40.465 38.000 0.091 0.000 1.241 21 I HN 0.770 nan 8.210 nan 0.000 0.421 22 G N 2.399 111.403 108.800 0.340 0.000 2.420 22 G HA2 0.641 4.595 3.960 -0.011 0.000 0.331 22 G HA3 0.641 4.595 3.960 -0.011 0.000 0.331 22 G C -1.377 173.561 174.900 0.063 0.000 1.168 22 G CA -0.401 44.800 45.100 0.169 0.000 0.936 22 G HN 0.467 nan 8.290 nan 0.000 0.479 23 S N -0.846 114.870 115.700 0.027 0.000 2.536 23 S HA 0.461 4.925 4.470 -0.011 0.000 0.271 23 S C 1.206 175.792 174.600 -0.022 0.000 1.134 23 S CA 0.149 58.341 58.200 -0.013 0.000 0.897 23 S CB 1.611 64.807 63.200 -0.006 0.000 1.094 23 S HN 1.137 nan 8.310 nan 0.000 0.473 24 S N 1.883 117.558 115.700 -0.041 0.000 2.481 24 S HA 0.065 4.528 4.470 -0.011 0.000 0.231 24 S C 0.239 174.823 174.600 -0.026 0.000 0.996 24 S CA 0.576 58.755 58.200 -0.036 0.000 0.942 24 S CB -0.197 62.977 63.200 -0.043 0.000 0.768 24 S HN 0.678 nan 8.310 nan 0.000 0.520 25 D N 0.364 120.748 120.400 -0.026 0.000 2.469 25 D HA 0.359 4.992 4.640 -0.011 0.000 0.251 25 D C 0.713 177.015 176.300 0.003 0.000 1.173 25 D CA -0.500 53.492 54.000 -0.013 0.000 0.882 25 D CB 1.045 41.834 40.800 -0.019 0.000 1.129 25 D HN 0.103 nan 8.370 nan 0.000 0.549 26 L N 2.370 123.599 121.223 0.011 0.000 2.265 26 L HA -0.079 4.255 4.340 -0.011 0.000 0.215 26 L C 2.189 179.077 176.870 0.031 0.000 1.117 26 L CA 0.729 55.583 54.840 0.023 0.000 0.782 26 L CB -0.051 42.021 42.059 0.022 0.000 0.914 26 L HN 0.486 nan 8.230 nan 0.000 0.441 27 E N 0.830 121.047 120.200 0.027 0.000 2.265 27 E HA -0.201 4.142 4.350 -0.011 0.000 0.196 27 E C 1.515 178.145 176.600 0.051 0.000 0.996 27 E CA 0.973 57.394 56.400 0.034 0.000 0.832 27 E CB 0.237 29.953 29.700 0.026 0.000 0.756 27 E HN 0.339 nan 8.360 nan 0.000 0.491 28 K N 0.271 120.710 120.400 0.066 0.000 2.444 28 K HA 0.068 4.381 4.320 -0.011 0.000 0.193 28 K C 1.554 178.240 176.600 0.144 0.000 1.024 28 K CA 0.286 56.651 56.287 0.130 0.000 1.077 28 K CB 0.386 32.967 32.500 0.135 0.000 0.833 28 K HN 0.350 nan 8.250 nan 0.000 0.517 29 I N -3.994 116.623 120.570 0.080 0.000 3.813 29 I HA 0.313 4.476 4.170 -0.011 0.000 0.323 29 I C 0.722 176.869 176.117 0.049 0.000 1.536 29 I CA -0.733 60.610 61.300 0.072 0.000 1.083 29 I CB 0.788 38.829 38.000 0.068 0.000 1.265 29 I HN -0.209 nan 8.210 nan 0.000 0.507 30 G N 0.915 109.743 108.800 0.048 0.000 2.531 30 G HA2 0.338 4.291 3.960 -0.011 0.000 0.253 30 G HA3 0.338 4.291 3.960 -0.011 0.000 0.253 30 G C -0.486 174.442 174.900 0.048 0.000 1.439 30 G CA -0.390 44.738 45.100 0.047 0.000 1.056 30 G HN 0.249 nan 8.290 nan 0.000 0.555 31 E N 0.269 120.501 120.200 0.054 0.000 2.493 31 E HA 0.085 4.428 4.350 -0.011 0.000 0.255 31 E C 0.348 176.982 176.600 0.057 0.000 0.999 31 E CA 0.446 56.884 56.400 0.064 0.000 0.934 31 E CB -0.182 29.553 29.700 0.058 0.000 0.940 31 E HN 0.491 nan 8.360 nan 0.000 0.473 32 N N 0.179 118.921 118.700 0.070 0.000 2.714 32 N HA -0.273 4.460 4.740 -0.011 0.000 0.250 32 N C -0.624 174.906 175.510 0.034 0.000 1.117 32 N CA 0.619 53.707 53.050 0.064 0.000 0.719 32 N CB -0.802 37.724 38.487 0.065 0.000 1.081 32 N HN 0.544 nan 8.380 nan 0.000 0.557 33 A N 0.198 123.028 122.820 0.018 0.000 2.252 33 A HA 0.608 4.922 4.320 -0.011 0.000 0.305 33 A C -1.032 176.530 177.584 -0.036 0.000 1.097 33 A CA -1.107 50.936 52.037 0.010 0.000 0.849 33 A CB 0.556 19.579 19.000 0.038 0.000 1.142 33 A HN -0.012 nan 8.150 nan 0.000 0.499 34 P HA -0.063 nan 4.420 nan 0.000 0.221 34 P C 0.395 177.444 177.300 -0.418 0.000 1.150 34 P CA 1.357 64.281 63.100 -0.294 0.000 0.800 34 P CB -0.006 31.401 31.700 -0.488 0.000 0.787 35 F N -0.794 119.139 119.950 -0.028 0.000 2.639 35 F HA 0.270 4.792 4.527 -0.008 0.000 0.300 35 F C 1.391 177.095 175.800 -0.161 0.000 1.109 35 F CA -0.261 57.691 58.000 -0.080 0.000 1.335 35 F CB -0.226 38.741 39.000 -0.055 0.000 1.014 35 F HN -0.139 nan 8.300 nan 0.000 0.537 36 Q N 2.026 121.759 119.800 -0.110 0.000 2.844 36 Q HA 0.275 4.608 4.340 -0.011 0.000 0.235 36 Q C -0.909 174.728 176.000 -0.603 0.000 1.336 36 Q CA -0.192 55.453 55.803 -0.263 0.000 1.026 36 Q CB 0.233 28.855 28.738 -0.193 0.000 1.513 36 Q HN 0.052 nan 8.270 nan 0.000 0.577 37 V N 4.268 123.872 119.914 -0.515 0.000 2.407 37 V HA 0.272 4.386 4.120 -0.011 0.000 0.278 37 V C -0.511 175.320 176.094 -0.437 0.000 1.037 37 V CA -0.421 61.544 62.300 -0.559 0.000 0.900 37 V CB 0.649 32.095 31.823 -0.629 0.000 0.983 37 V HN 0.493 nan 8.190 nan 0.000 0.459 38 F N 5.042 125.053 119.950 0.102 0.000 2.309 38 F HA 0.487 5.008 4.527 -0.010 0.000 0.366 38 F C 0.501 176.427 175.800 0.210 0.000 1.104 38 F CA -1.018 57.066 58.000 0.140 0.000 1.179 38 F CB 0.411 39.519 39.000 0.179 0.000 1.437 38 F HN 0.263 nan 8.300 nan 0.000 0.528 39 M N 2.798 122.547 119.600 0.248 0.000 2.245 39 M HA 0.176 4.649 4.480 -0.011 0.000 0.330 39 M C 1.174 177.646 176.300 0.287 0.000 1.098 39 M CA 0.495 55.939 55.300 0.240 0.000 1.172 39 M CB 0.876 33.559 32.600 0.138 0.000 1.467 39 M HN 0.544 nan 8.290 nan 0.000 0.454 40 R N 0.390 121.052 120.500 0.270 0.000 2.320 40 R HA 0.229 4.562 4.340 -0.011 0.000 0.193 40 R C 0.105 176.502 176.300 0.161 0.000 0.885 40 R CA 0.526 56.754 56.100 0.213 0.000 1.085 40 R CB 0.291 30.723 30.300 0.219 0.000 1.253 40 R HN 0.838 nan 8.270 nan 0.000 0.636 41 S N -0.253 115.545 115.700 0.163 0.000 2.547 41 S HA 0.653 5.117 4.470 -0.011 0.000 0.270 41 S C -0.780 173.916 174.600 0.160 0.000 1.150 41 S CA -0.858 57.434 58.200 0.154 0.000 0.850 41 S CB 1.960 65.202 63.200 0.069 0.000 1.118 41 S HN 0.042 nan 8.310 nan 0.000 0.461 42 I N 1.331 122.028 120.570 0.212 0.000 2.569 42 I HA 0.490 4.653 4.170 -0.011 0.000 0.290 42 I C -1.097 174.988 176.117 -0.054 0.000 1.088 42 I CA -0.541 60.769 61.300 0.017 0.000 1.047 42 I CB 2.207 40.156 38.000 -0.084 0.000 1.237 42 I HN 0.606 nan 8.210 nan 0.000 0.421 43 E N 5.977 126.077 120.200 -0.167 0.000 2.216 43 E HA 0.411 4.754 4.350 -0.011 0.000 0.260 43 E C -1.387 175.129 176.600 -0.140 0.000 0.880 43 E CA -0.545 55.813 56.400 -0.070 0.000 0.765 43 E CB 2.325 32.001 29.700 -0.040 0.000 1.174 43 E HN 0.265 nan 8.360 nan 0.000 0.417 44 F N 1.551 121.593 119.950 0.153 0.000 2.405 44 F HA 0.177 4.697 4.527 -0.012 0.000 0.355 44 F C 0.917 176.819 175.800 0.170 0.000 1.121 44 F CA -0.600 57.489 58.000 0.149 0.000 1.112 44 F CB 0.939 40.021 39.000 0.136 0.000 1.126 44 F HN 0.148 nan 8.300 nan 0.000 0.481 45 D N 3.392 124.004 120.400 0.355 0.000 2.485 45 D HA 0.125 4.759 4.640 -0.011 0.000 0.256 45 D C 0.521 176.971 176.300 0.250 0.000 1.141 45 D CA -0.186 53.975 54.000 0.268 0.000 0.942 45 D CB 0.282 41.255 40.800 0.289 0.000 1.003 45 D HN 0.443 nan 8.370 nan 0.000 0.507 46 D N 1.753 122.289 120.400 0.226 0.000 2.218 46 D HA -0.163 4.470 4.640 -0.011 0.000 0.204 46 D C 1.610 177.985 176.300 0.124 0.000 0.976 46 D CA 0.702 54.808 54.000 0.176 0.000 0.853 46 D CB 0.429 41.312 40.800 0.140 0.000 0.939 46 D HN 0.435 nan 8.370 nan 0.000 0.481 47 K N 0.698 121.167 120.400 0.114 0.000 2.057 47 K HA -0.105 4.209 4.320 -0.011 0.000 0.206 47 K C 1.301 177.954 176.600 0.087 0.000 1.050 47 K CA 1.012 57.351 56.287 0.086 0.000 0.935 47 K CB 0.328 32.873 32.500 0.075 0.000 0.715 47 K HN -0.107 nan 8.250 nan 0.000 0.439 48 E N 0.218 120.486 120.200 0.114 0.000 2.476 48 E HA 0.072 4.415 4.350 -0.011 0.000 0.196 48 E C -0.397 176.270 176.600 0.110 0.000 1.029 48 E CA 0.041 56.505 56.400 0.107 0.000 0.896 48 E CB 0.828 30.606 29.700 0.130 0.000 1.012 48 E HN 0.161 nan 8.360 nan 0.000 0.475 49 S N 0.918 116.692 115.700 0.123 0.000 3.631 49 S HA -0.194 4.270 4.470 -0.011 0.000 0.366 49 S C -0.055 174.642 174.600 0.163 0.000 0.993 49 S CA 1.117 59.390 58.200 0.122 0.000 1.167 49 S CB -0.947 62.287 63.200 0.056 0.000 0.909 49 S HN 0.271 nan 8.310 nan 0.000 0.478 50 K N -0.557 119.978 120.400 0.224 0.000 2.480 50 K HA 0.802 5.116 4.320 -0.011 0.000 0.258 50 K C -0.887 175.855 176.600 0.237 0.000 0.990 50 K CA -0.782 55.619 56.287 0.190 0.000 0.857 50 K CB 2.515 35.056 32.500 0.068 0.000 1.384 50 K HN 0.047 nan 8.250 nan 0.000 0.446 51 V N 2.075 122.035 119.914 0.077 0.000 2.789 51 V HA 0.526 4.639 4.120 -0.011 0.000 0.311 51 V C -1.959 174.075 176.094 -0.100 0.000 1.073 51 V CA -0.529 61.738 62.300 -0.055 0.000 0.921 51 V CB 1.322 32.910 31.823 -0.391 0.000 1.009 51 V HN 0.613 nan 8.190 nan 0.000 0.426 52 Y N 6.080 126.294 120.300 -0.144 0.000 2.335 52 Y HA 0.700 5.243 4.550 -0.011 0.000 0.338 52 Y C -0.064 175.777 175.900 -0.099 0.000 0.977 52 Y CA -0.810 57.242 58.100 -0.079 0.000 1.114 52 Y CB 1.728 40.158 38.460 -0.050 0.000 1.182 52 Y HN 0.471 nan 8.280 nan 0.000 0.463 53 L N 3.708 124.976 121.223 0.075 0.000 2.341 53 L HA 0.536 4.869 4.340 -0.011 0.000 0.278 53 L C -0.575 176.354 176.870 0.097 0.000 1.005 53 L CA -0.722 54.166 54.840 0.080 0.000 0.818 53 L CB 1.716 43.829 42.059 0.091 0.000 1.259 53 L HN 0.559 nan 8.230 nan 0.000 0.418 54 N N 2.949 121.712 118.700 0.106 0.000 2.296 54 N HA 0.778 5.512 4.740 -0.011 0.000 0.294 54 N C -1.257 174.323 175.510 0.117 0.000 1.033 54 N CA -0.414 52.627 53.050 -0.014 0.000 0.839 54 N CB 1.493 39.965 38.487 -0.024 0.000 1.395 54 N HN 0.426 nan 8.380 nan 0.000 0.479 55 F N 0.297 120.203 119.950 -0.073 0.000 2.773 55 F HA 0.629 5.150 4.527 -0.009 0.000 0.314 55 F C -1.833 173.943 175.800 -0.039 0.000 1.160 55 F CA -1.283 56.715 58.000 -0.003 0.000 0.920 55 F CB 0.811 39.784 39.000 -0.045 0.000 1.323 55 F HN 0.145 nan 8.300 nan 0.000 0.457 56 F N 0.956 121.189 119.950 0.471 0.000 2.507 56 F HA 0.771 5.292 4.527 -0.011 0.000 0.327 56 F C 0.342 176.459 175.800 0.528 0.000 1.068 56 F CA -0.659 57.610 58.000 0.449 0.000 0.965 56 F CB 2.096 41.336 39.000 0.399 0.000 1.192 56 F HN 0.748 nan 8.300 nan 0.000 0.476 57 S N 1.177 117.287 115.700 0.684 0.000 2.618 57 S HA 0.592 5.055 4.470 -0.011 0.000 0.277 57 S C -1.582 173.275 174.600 0.428 0.000 1.138 57 S CA -0.917 57.519 58.200 0.394 0.000 0.844 57 S CB 1.449 64.837 63.200 0.313 0.000 1.127 57 S HN 0.565 nan 8.310 nan 0.000 0.474 58 K N 1.809 122.383 120.400 0.291 0.000 2.244 58 K HA 0.482 4.796 4.320 -0.011 0.000 0.260 58 K C -1.033 175.675 176.600 0.181 0.000 0.951 58 K CA -0.547 55.897 56.287 0.262 0.000 0.826 58 K CB 1.603 34.263 32.500 0.267 0.000 1.108 58 K HN 0.581 nan 8.250 nan 0.000 0.433 59 E N 2.255 122.553 120.200 0.163 0.000 2.224 59 E HA 0.197 4.541 4.350 -0.011 0.000 0.265 59 E C -0.673 175.982 176.600 0.092 0.000 0.878 59 E CA -0.685 55.785 56.400 0.117 0.000 0.759 59 E CB 1.228 30.996 29.700 0.114 0.000 1.164 59 E HN 0.531 nan 8.360 nan 0.000 0.414 60 N N 1.807 120.550 118.700 0.071 0.000 2.829 60 N HA -0.194 4.539 4.740 -0.011 0.000 0.250 60 N C 0.702 176.249 175.510 0.061 0.000 1.090 60 N CA 1.166 54.250 53.050 0.057 0.000 0.781 60 N CB -1.290 37.226 38.487 0.048 0.000 1.124 60 N HN 1.009 nan 8.380 nan 0.000 0.559 61 G N -0.503 108.343 108.800 0.076 0.000 2.180 61 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.263 61 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.263 61 G C 0.130 175.078 174.900 0.080 0.000 0.989 61 G CA 0.860 46.006 45.100 0.078 0.000 0.692 61 G HN 0.556 nan 8.290 nan 0.000 0.526 62 I N 0.291 120.915 120.570 0.090 0.000 2.493 62 I HA 0.300 4.464 4.170 -0.011 0.000 0.298 62 I C 0.957 177.155 176.117 0.136 0.000 0.998 62 I CA -1.185 60.165 61.300 0.085 0.000 1.137 62 I CB 1.766 39.804 38.000 0.062 0.000 1.310 62 I HN 0.055 nan 8.210 nan 0.000 0.445 63 c N 4.707 123.388 118.600 0.135 0.000 2.634 63 c HA 0.127 4.690 4.570 -0.011 0.000 0.418 63 c C 0.438 174.703 174.090 0.291 0.000 1.373 63 c CA -0.236 56.239 56.329 0.244 0.000 1.756 63 c CB -1.266 41.305 42.510 0.101 0.000 2.589 63 c HN 0.656 nan 8.230 nan 0.000 0.602 64 E N 1.029 121.443 120.200 0.356 0.000 2.266 64 E HA 0.405 4.749 4.350 -0.011 0.000 0.268 64 E C -0.824 175.775 176.600 -0.002 0.000 0.879 64 E CA -0.466 56.013 56.400 0.133 0.000 0.762 64 E CB 2.011 31.738 29.700 0.045 0.000 1.199 64 E HN 0.713 nan 8.360 nan 0.000 0.422 65 E N 2.332 122.284 120.200 -0.413 0.000 2.191 65 E HA 0.437 4.781 4.350 -0.011 0.000 0.274 65 E C -1.441 174.626 176.600 -0.889 0.000 0.948 65 E CA -0.535 55.403 56.400 -0.770 0.000 0.802 65 E CB 0.823 30.001 29.700 -0.871 0.000 1.137 65 E HN 0.245 nan 8.360 nan 0.000 0.397 66 F N 1.192 120.688 119.950 -0.757 0.000 2.551 66 F HA 0.407 4.928 4.527 -0.009 0.000 0.316 66 F C -0.219 175.153 175.800 -0.713 0.000 1.089 66 F CA -0.722 56.820 58.000 -0.764 0.000 0.915 66 F CB 2.491 40.763 39.000 -1.212 0.000 1.186 66 F HN 0.215 nan 8.300 nan 0.000 0.456 67 S N 3.798 119.345 115.700 -0.254 0.000 2.733 67 S HA 0.681 5.144 4.470 -0.011 0.000 0.307 67 S C -0.730 173.835 174.600 -0.058 0.000 1.127 67 S CA -0.584 57.524 58.200 -0.153 0.000 1.097 67 S CB 0.498 63.644 63.200 -0.090 0.000 1.003 67 S HN 0.385 nan 8.310 nan 0.000 0.477 68 L N 3.186 124.391 121.223 -0.030 0.000 2.313 68 L HA 0.705 5.038 4.340 -0.011 0.000 0.268 68 L C -0.741 176.096 176.870 -0.056 0.000 1.010 68 L CA -1.073 53.772 54.840 0.007 0.000 0.814 68 L CB 1.405 43.511 42.059 0.079 0.000 1.304 68 L HN 0.481 nan 8.230 nan 0.000 0.441 69 I N 0.611 121.121 120.570 -0.099 0.000 2.468 69 I HA 0.472 4.636 4.170 -0.011 0.000 0.285 69 I C 0.190 176.254 176.117 -0.089 0.000 1.039 69 I CA -0.243 60.903 61.300 -0.258 0.000 1.074 69 I CB 1.896 39.651 38.000 -0.409 0.000 1.228 69 I HN 0.617 nan 8.210 nan 0.000 0.436 70 G N 3.046 111.820 108.800 -0.042 0.000 2.509 70 G HA2 0.724 4.678 3.960 -0.011 0.000 0.328 70 G HA3 0.724 4.678 3.960 -0.011 0.000 0.328 70 G C -0.579 174.383 174.900 0.104 0.000 1.194 70 G CA -0.463 44.692 45.100 0.093 0.000 0.967 70 G HN 0.497 nan 8.290 nan 0.000 0.488 71 T N -1.690 112.938 114.554 0.123 0.000 2.823 71 T HA 0.518 4.861 4.350 -0.011 0.000 0.279 71 T C -0.178 174.564 174.700 0.071 0.000 0.998 71 T CA -0.855 61.303 62.100 0.097 0.000 0.994 71 T CB 2.051 70.939 68.868 0.034 0.000 0.960 71 T HN 0.484 nan 8.240 nan 0.000 0.448 72 K N 2.400 122.817 120.400 0.028 0.000 2.416 72 K HA 0.173 4.486 4.320 -0.011 0.000 0.283 72 K C 0.011 176.456 176.600 -0.258 0.000 1.037 72 K CA -0.157 55.946 56.287 -0.306 0.000 0.995 72 K CB 0.350 32.735 32.500 -0.191 0.000 0.938 72 K HN 0.552 nan 8.250 nan 0.000 0.475 73 Q N 1.712 121.295 119.800 -0.362 0.000 2.962 73 Q HA 0.243 4.576 4.340 -0.011 0.000 0.282 73 Q C -0.667 175.205 176.000 -0.213 0.000 1.058 73 Q CA -0.792 54.881 55.803 -0.216 0.000 0.854 73 Q CB 0.511 29.148 28.738 -0.168 0.000 1.441 73 Q HN 0.574 nan 8.270 nan 0.000 0.497 74 E N 0.321 120.437 120.200 -0.141 0.000 2.442 74 E HA 0.171 4.514 4.350 -0.011 0.000 0.262 74 E C 0.271 176.793 176.600 -0.130 0.000 1.004 74 E CA 1.093 57.424 56.400 -0.116 0.000 0.928 74 E CB 0.248 29.901 29.700 -0.078 0.000 0.937 74 E HN 0.746 nan 8.360 nan 0.000 0.446 75 G N 4.289 113.021 108.800 -0.113 0.000 2.273 75 G HA2 -0.346 3.608 3.960 -0.011 0.000 0.280 75 G HA3 -0.346 3.608 3.960 -0.011 0.000 0.280 75 G C 0.279 175.105 174.900 -0.123 0.000 1.047 75 G CA 0.483 45.523 45.100 -0.100 0.000 0.869 75 G HN 0.669 nan 8.290 nan 0.000 0.502 76 N N -1.488 117.103 118.700 -0.181 0.000 2.741 76 N HA -0.178 4.555 4.740 -0.011 0.000 0.250 76 N C 0.678 176.035 175.510 -0.256 0.000 1.115 76 N CA 2.166 55.089 53.050 -0.212 0.000 0.724 76 N CB -1.818 36.615 38.487 -0.090 0.000 1.090 76 N HN 1.653 nan 8.380 nan 0.000 0.558 77 T N -2.979 111.371 114.554 -0.339 0.000 2.943 77 T HA 0.710 5.053 4.350 -0.011 0.000 0.284 77 T C -0.249 174.092 174.700 -0.599 0.000 1.015 77 T CA -0.489 61.430 62.100 -0.301 0.000 1.042 77 T CB 1.780 70.545 68.868 -0.173 0.000 1.055 77 T HN 0.106 nan 8.240 nan 0.000 0.500 78 Y N -0.464 119.534 120.300 -0.502 0.000 2.499 78 Y HA 0.544 5.087 4.550 -0.012 0.000 0.347 78 Y C -0.527 175.126 175.900 -0.411 0.000 0.987 78 Y CA -1.169 56.609 58.100 -0.538 0.000 1.044 78 Y CB 1.963 39.876 38.460 -0.911 0.000 1.245 78 Y HN 0.646 nan 8.280 nan 0.000 0.461 79 D N 1.480 121.862 120.400 -0.031 0.000 2.192 79 D HA 0.570 5.204 4.640 -0.011 0.000 0.246 79 D C -1.305 175.080 176.300 0.142 0.000 1.042 79 D CA -0.247 53.785 54.000 0.053 0.000 0.847 79 D CB 2.263 43.080 40.800 0.029 0.000 1.186 79 D HN 0.307 nan 8.370 nan 0.000 0.461 80 V N 2.560 122.602 119.914 0.213 0.000 2.851 80 V HA 0.352 4.466 4.120 -0.011 0.000 0.307 80 V C -1.513 174.709 176.094 0.213 0.000 1.129 80 V CA -0.804 61.632 62.300 0.227 0.000 0.932 80 V CB 2.244 34.258 31.823 0.319 0.000 1.024 80 V HN 0.402 nan 8.190 nan 0.000 0.426 81 N N 4.877 123.682 118.700 0.176 0.000 2.422 81 N HA 0.460 5.194 4.740 -0.011 0.000 0.264 81 N C -1.395 174.262 175.510 0.246 0.000 1.063 81 N CA 0.125 53.278 53.050 0.171 0.000 0.959 81 N CB 0.992 39.548 38.487 0.114 0.000 1.087 81 N HN 0.762 nan 8.380 nan 0.000 0.483 82 Y N 0.949 121.298 120.300 0.081 0.000 2.282 82 Y HA 0.354 4.897 4.550 -0.012 0.000 0.317 82 Y C -0.399 175.505 175.900 0.007 0.000 1.236 82 Y CA -0.789 57.320 58.100 0.016 0.000 1.134 82 Y CB 0.408 38.860 38.460 -0.014 0.000 1.267 82 Y HN 0.698 nan 8.280 nan 0.000 0.410 83 A N 3.481 125.950 122.820 -0.584 0.000 2.640 83 A HA 0.190 4.504 4.320 -0.011 0.000 0.300 83 A C 1.492 179.041 177.584 -0.057 0.000 1.499 83 A CA 2.076 53.868 52.037 -0.409 0.000 0.759 83 A CB -2.048 16.540 19.000 -0.687 0.000 1.048 83 A HN 2.759 nan 8.150 nan 0.000 0.450 84 G N -0.964 107.829 108.800 -0.011 0.000 2.428 84 G HA2 0.101 4.054 3.960 -0.011 0.000 0.202 84 G HA3 0.101 4.054 3.960 -0.011 0.000 0.202 84 G C -0.703 174.255 174.900 0.097 0.000 1.247 84 G CA -0.161 44.970 45.100 0.051 0.000 1.020 84 G HN 1.208 nan 8.290 nan 0.000 0.529 85 N N 1.594 120.352 118.700 0.098 0.000 2.361 85 N HA 0.523 5.256 4.740 -0.011 0.000 0.302 85 N C -0.937 174.653 175.510 0.133 0.000 1.074 85 N CA -0.599 52.518 53.050 0.111 0.000 0.850 85 N CB 1.385 39.915 38.487 0.072 0.000 1.228 85 N HN 0.585 nan 8.380 nan 0.000 0.491 86 N N 1.290 120.094 118.700 0.173 0.000 2.238 86 N HA 0.324 5.057 4.740 -0.011 0.000 0.302 86 N C -0.962 174.666 175.510 0.197 0.000 1.072 86 N CA -0.396 52.775 53.050 0.202 0.000 0.792 86 N CB 2.552 41.223 38.487 0.306 0.000 1.425 86 N HN 0.263 nan 8.380 nan 0.000 0.478 87 K N 1.879 122.378 120.400 0.166 0.000 2.502 87 K HA 0.400 4.714 4.320 -0.011 0.000 0.254 87 K C -1.143 175.571 176.600 0.191 0.000 0.947 87 K CA -0.538 55.816 56.287 0.112 0.000 0.834 87 K CB 1.321 33.847 32.500 0.044 0.000 1.112 87 K HN 0.503 nan 8.250 nan 0.000 0.427 88 F N -0.240 119.774 119.950 0.108 0.000 2.620 88 F HA 0.802 5.321 4.527 -0.012 0.000 0.320 88 F C -1.156 174.744 175.800 0.167 0.000 1.069 88 F CA -1.375 56.688 58.000 0.105 0.000 0.953 88 F CB 1.213 40.269 39.000 0.093 0.000 1.322 88 F HN 0.122 nan 8.300 nan 0.000 0.479 89 V N 1.962 122.079 119.914 0.337 0.000 2.888 89 V HA 0.573 4.686 4.120 -0.011 0.000 0.309 89 V C -1.443 174.830 176.094 0.297 0.000 1.114 89 V CA -0.858 61.587 62.300 0.242 0.000 0.940 89 V CB 2.293 34.182 31.823 0.111 0.000 1.021 89 V HN 0.844 nan 8.190 nan 0.000 0.426 90 V N 6.722 126.796 119.914 0.267 0.000 2.370 90 V HA 0.178 4.291 4.120 -0.011 0.000 0.257 90 V C 1.387 177.552 176.094 0.117 0.000 1.064 90 V CA 0.661 63.067 62.300 0.176 0.000 0.975 90 V CB 0.335 32.220 31.823 0.103 0.000 1.067 90 V HN 1.049 nan 8.190 nan 0.000 0.485 91 S N 3.439 119.218 115.700 0.132 0.000 2.406 91 S HA -0.026 4.437 4.470 -0.011 0.000 0.228 91 S C 0.230 174.938 174.600 0.181 0.000 1.020 91 S CA 1.077 59.351 58.200 0.124 0.000 0.965 91 S CB -0.049 63.219 63.200 0.113 0.000 0.798 91 S HN 0.763 nan 8.310 nan 0.000 0.488 92 Y N 0.023 120.339 120.300 0.027 0.000 2.504 92 Y HA 0.599 5.143 4.550 -0.009 0.000 0.344 92 Y C -1.494 174.429 175.900 0.039 0.000 1.023 92 Y CA -1.205 56.915 58.100 0.032 0.000 1.020 92 Y CB 1.111 39.601 38.460 0.049 0.000 1.282 92 Y HN -0.038 nan 8.280 nan 0.000 0.454 93 A N 3.798 126.392 122.820 -0.378 0.000 2.381 93 A HA 0.742 5.055 4.320 -0.011 0.000 0.299 93 A C -1.134 176.330 177.584 -0.200 0.000 1.049 93 A CA -0.016 51.906 52.037 -0.192 0.000 0.715 93 A CB 1.011 20.036 19.000 0.043 0.000 1.222 93 A HN 1.097 nan 8.150 nan 0.000 0.428 94 S N 0.832 116.493 115.700 -0.065 0.000 2.810 94 S HA 0.542 5.006 4.470 -0.011 0.000 0.315 94 S C 0.733 175.321 174.600 -0.021 0.000 1.138 94 S CA 0.207 58.471 58.200 0.107 0.000 0.889 94 S CB 1.170 64.410 63.200 0.067 0.000 1.236 94 S HN 0.967 nan 8.310 nan 0.000 0.548 95 E N -0.100 119.996 120.200 -0.174 0.000 2.347 95 E HA -0.063 4.281 4.350 -0.011 0.000 0.196 95 E C 1.140 177.728 176.600 -0.019 0.000 1.008 95 E CA 1.527 57.765 56.400 -0.270 0.000 0.852 95 E CB -0.480 29.047 29.700 -0.288 0.000 0.783 95 E HN 0.768 nan 8.360 nan 0.000 0.505 96 T N -2.842 111.771 114.554 0.099 0.000 3.044 96 T HA 0.640 4.984 4.350 -0.011 0.000 0.260 96 T C 0.331 175.239 174.700 0.346 0.000 1.019 96 T CA -0.120 62.081 62.100 0.168 0.000 0.921 96 T CB 0.912 69.855 68.868 0.125 0.000 1.053 96 T HN 0.283 nan 8.240 nan 0.000 0.533 97 A N 0.743 123.801 122.820 0.396 0.000 2.610 97 A HA 0.769 5.082 4.320 -0.011 0.000 0.291 97 A C -1.962 175.676 177.584 0.090 0.000 1.086 97 A CA -0.982 51.279 52.037 0.374 0.000 0.677 97 A CB 0.994 20.197 19.000 0.338 0.000 1.278 97 A HN 0.307 nan 8.150 nan 0.000 0.414 98 L N 0.612 121.736 121.223 -0.165 0.000 2.381 98 L HA 0.648 4.982 4.340 -0.011 0.000 0.268 98 L C -1.087 175.801 176.870 0.030 0.000 0.997 98 L CA -0.516 54.195 54.840 -0.215 0.000 0.818 98 L CB 2.069 43.733 42.059 -0.658 0.000 1.310 98 L HN 0.618 nan 8.230 nan 0.000 0.416 99 I N 3.349 124.014 120.570 0.159 0.000 2.418 99 I HA 0.442 4.605 4.170 -0.011 0.000 0.287 99 I C -0.560 175.636 176.117 0.131 0.000 1.008 99 I CA -0.303 61.103 61.300 0.176 0.000 1.104 99 I CB 2.103 40.233 38.000 0.217 0.000 1.264 99 I HN 0.384 nan 8.210 nan 0.000 0.438 100 I N 4.688 125.318 120.570 0.100 0.000 2.441 100 I HA 0.353 4.516 4.170 -0.011 0.000 0.295 100 I C -0.212 175.968 176.117 0.105 0.000 0.994 100 I CA -0.323 61.036 61.300 0.099 0.000 1.144 100 I CB 2.073 40.077 38.000 0.006 0.000 1.314 100 I HN 0.479 nan 8.210 nan 0.000 0.445 101 S N 5.960 121.737 115.700 0.128 0.000 2.454 101 S HA 0.405 4.868 4.470 -0.011 0.000 0.306 101 S C -0.589 174.084 174.600 0.121 0.000 1.100 101 S CA -0.750 57.504 58.200 0.090 0.000 1.087 101 S CB 1.252 64.492 63.200 0.066 0.000 1.019 101 S HN 0.653 nan 8.310 nan 0.000 0.480 102 N N 2.630 121.366 118.700 0.059 0.000 2.225 102 N HA 0.511 5.245 4.740 -0.011 0.000 0.298 102 N C -1.708 173.796 175.510 -0.011 0.000 1.076 102 N CA -0.478 52.615 53.050 0.073 0.000 0.792 102 N CB 1.240 39.726 38.487 -0.000 0.000 1.498 102 N HN 0.457 nan 8.380 nan 0.000 0.474 103 I N 2.479 123.058 120.570 0.016 0.000 2.389 103 I HA 0.249 4.412 4.170 -0.011 0.000 0.288 103 I C -0.160 175.934 176.117 -0.039 0.000 0.999 103 I CA -0.708 60.573 61.300 -0.031 0.000 1.129 103 I CB 1.562 39.557 38.000 -0.008 0.000 1.288 103 I HN 0.441 nan 8.210 nan 0.000 0.444 104 N N 6.112 124.742 118.700 -0.117 0.000 2.362 104 N HA 0.471 5.205 4.740 -0.011 0.000 0.298 104 N C -1.606 173.879 175.510 -0.041 0.000 1.048 104 N CA -0.361 52.636 53.050 -0.088 0.000 0.858 104 N CB 2.239 40.555 38.487 -0.285 0.000 1.218 104 N HN 0.253 nan 8.380 nan 0.000 0.488 105 V N 3.691 123.612 119.914 0.011 0.000 2.378 105 V HA 0.134 4.247 4.120 -0.011 0.000 0.288 105 V C -0.002 176.111 176.094 0.032 0.000 1.016 105 V CA -0.832 61.475 62.300 0.012 0.000 0.840 105 V CB 1.117 32.948 31.823 0.014 0.000 0.994 105 V HN 0.799 nan 8.190 nan 0.000 0.431 106 D N 3.114 123.531 120.400 0.028 0.000 2.414 106 D HA 0.100 4.733 4.640 -0.011 0.000 0.259 106 D C 0.914 177.226 176.300 0.021 0.000 1.269 106 D CA -0.429 53.594 54.000 0.037 0.000 1.028 106 D CB 0.861 41.686 40.800 0.042 0.000 1.093 106 D HN 0.484 nan 8.370 nan 0.000 0.545 107 E N -1.048 119.159 120.200 0.012 0.000 2.204 107 E HA -0.132 4.211 4.350 -0.011 0.000 0.194 107 E C 1.324 177.928 176.600 0.006 0.000 0.989 107 E CA 0.752 57.155 56.400 0.006 0.000 0.824 107 E CB 0.091 29.789 29.700 -0.003 0.000 0.756 107 E HN 0.423 nan 8.360 nan 0.000 0.477 108 E N -0.556 119.648 120.200 0.006 0.000 2.481 108 E HA -0.016 4.328 4.350 -0.011 0.000 0.195 108 E C 1.214 177.817 176.600 0.005 0.000 1.047 108 E CA 0.651 57.054 56.400 0.005 0.000 0.867 108 E CB 0.743 30.446 29.700 0.005 0.000 0.858 108 E HN 0.404 nan 8.360 nan 0.000 0.513 109 G N 1.744 110.548 108.800 0.007 0.000 2.175 109 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.244 109 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.244 109 G C -0.197 174.703 174.900 0.001 0.000 0.982 109 G CA 0.044 45.147 45.100 0.005 0.000 0.641 109 G HN 0.175 nan 8.290 nan 0.000 0.527 110 D N 0.687 121.087 120.400 0.001 0.000 2.304 110 D HA 0.449 5.082 4.640 -0.011 0.000 0.250 110 D C 0.381 176.675 176.300 -0.011 0.000 1.107 110 D CA 0.200 54.197 54.000 -0.004 0.000 0.885 110 D CB 1.443 42.242 40.800 -0.002 0.000 1.192 110 D HN 0.400 nan 8.370 nan 0.000 0.436 111 K N 0.983 121.372 120.400 -0.018 0.000 2.185 111 K HA 0.438 4.752 4.320 -0.011 0.000 0.269 111 K C -1.013 175.559 176.600 -0.047 0.000 0.987 111 K CA -0.380 55.889 56.287 -0.030 0.000 0.865 111 K CB 0.907 33.393 32.500 -0.024 0.000 1.090 111 K HN 0.226 nan 8.250 nan 0.000 0.450 112 T N 4.300 118.807 114.554 -0.078 0.000 2.881 112 T HA 0.333 4.676 4.350 -0.011 0.000 0.290 112 T C -1.111 173.514 174.700 -0.125 0.000 1.000 112 T CA -0.627 61.411 62.100 -0.103 0.000 0.978 112 T CB 0.958 69.740 68.868 -0.144 0.000 0.997 112 T HN 0.548 nan 8.240 nan 0.000 0.443 113 I N 3.529 124.041 120.570 -0.097 0.000 2.437 113 I HA 0.720 4.883 4.170 -0.011 0.000 0.298 113 I C -0.849 175.208 176.117 -0.100 0.000 0.984 113 I CA -0.668 60.578 61.300 -0.089 0.000 1.214 113 I CB 0.759 38.724 38.000 -0.060 0.000 1.365 113 I HN 0.692 nan 8.210 nan 0.000 0.469 114 M N 5.429 124.970 119.600 -0.100 0.000 2.575 114 M HA 0.539 5.012 4.480 -0.011 0.000 0.284 114 M C -0.990 175.299 176.300 -0.020 0.000 1.253 114 M CA -0.636 54.618 55.300 -0.078 0.000 0.861 114 M CB 2.670 35.182 32.600 -0.147 0.000 1.733 114 M HN 0.672 nan 8.290 nan 0.000 0.462 115 T N -1.370 113.211 114.554 0.046 0.000 2.906 115 T HA 0.915 5.259 4.350 -0.011 0.000 0.295 115 T C -0.522 174.360 174.700 0.304 0.000 1.061 115 T CA -0.869 61.313 62.100 0.137 0.000 1.000 115 T CB 2.075 70.973 68.868 0.050 0.000 1.103 115 T HN 0.873 nan 8.240 nan 0.000 0.486 116 G N 0.954 109.921 108.800 0.278 0.000 2.701 116 G HA2 0.586 4.540 3.960 -0.011 0.000 0.300 116 G HA3 0.586 4.540 3.960 -0.011 0.000 0.300 116 G C -1.818 173.127 174.900 0.075 0.000 1.410 116 G CA -0.825 44.368 45.100 0.154 0.000 1.014 116 G HN 0.861 nan 8.290 nan 0.000 0.509 117 L N 2.169 123.258 121.223 -0.223 0.000 2.307 117 L HA 0.784 5.117 4.340 -0.011 0.000 0.284 117 L C -0.722 176.114 176.870 -0.056 0.000 1.023 117 L CA -0.698 54.041 54.840 -0.168 0.000 0.810 117 L CB 1.102 42.870 42.059 -0.485 0.000 1.231 117 L HN 0.413 nan 8.230 nan 0.000 0.423 118 L N 4.699 125.938 121.223 0.026 0.000 2.333 118 L HA 0.971 5.305 4.340 -0.011 0.000 0.269 118 L C 0.327 177.378 176.870 0.303 0.000 1.010 118 L CA -0.588 54.328 54.840 0.127 0.000 0.818 118 L CB 1.822 43.924 42.059 0.073 0.000 1.306 118 L HN 0.767 nan 8.230 nan 0.000 0.430 119 G N 0.237 109.274 108.800 0.394 0.000 2.827 119 G HA2 0.375 4.328 3.960 -0.011 0.000 0.296 119 G HA3 0.375 4.328 3.960 -0.011 0.000 0.296 119 G C -0.339 174.720 174.900 0.264 0.000 1.362 119 G CA -0.412 44.929 45.100 0.402 0.000 0.809 119 G HN 0.390 nan 8.290 nan 0.000 0.522 120 K N -0.277 120.161 120.400 0.063 0.000 2.444 120 K HA 0.300 4.613 4.320 -0.011 0.000 0.193 120 K C 0.911 177.483 176.600 -0.047 0.000 1.024 120 K CA 0.739 56.961 56.287 -0.109 0.000 1.077 120 K CB 0.817 33.209 32.500 -0.180 0.000 0.833 120 K HN 0.784 nan 8.250 nan 0.000 0.517 121 G N -0.046 108.759 108.800 0.008 0.000 2.435 121 G HA2 -0.064 3.890 3.960 -0.011 0.000 0.228 121 G HA3 -0.064 3.890 3.960 -0.011 0.000 0.228 121 G C 0.294 175.201 174.900 0.012 0.000 1.198 121 G CA 0.085 45.184 45.100 -0.000 0.000 0.948 121 G HN -0.057 nan 8.290 nan 0.000 0.487 122 T N -2.058 112.494 114.554 -0.003 0.000 3.081 122 T HA 0.224 4.567 4.350 -0.011 0.000 0.255 122 T C 0.097 174.802 174.700 0.009 0.000 1.113 122 T CA 1.100 63.196 62.100 -0.007 0.000 1.082 122 T CB 0.194 69.048 68.868 -0.023 0.000 0.939 122 T HN 0.163 nan 8.240 nan 0.000 0.506 123 D N 2.147 122.558 120.400 0.020 0.000 2.456 123 D HA 0.318 4.952 4.640 -0.011 0.000 0.219 123 D C -0.351 175.981 176.300 0.054 0.000 1.126 123 D CA -0.594 53.424 54.000 0.031 0.000 0.890 123 D CB 0.249 41.063 40.800 0.022 0.000 1.025 123 D HN 0.193 nan 8.370 nan 0.000 0.511 124 I N 2.566 123.180 120.570 0.073 0.000 2.618 124 I HA 0.009 4.173 4.170 -0.011 0.000 0.284 124 I C 0.986 177.157 176.117 0.091 0.000 1.146 124 I CA -0.151 61.211 61.300 0.103 0.000 1.425 124 I CB 0.132 38.227 38.000 0.159 0.000 1.383 124 I HN 0.221 nan 8.210 nan 0.000 0.562 125 E N 4.770 125.027 120.200 0.096 0.000 2.194 125 E HA 0.012 4.355 4.350 -0.011 0.000 0.284 125 E C 0.599 177.246 176.600 0.078 0.000 1.035 125 E CA -0.106 56.344 56.400 0.084 0.000 0.836 125 E CB 1.070 30.828 29.700 0.096 0.000 1.070 125 E HN 0.461 nan 8.360 nan 0.000 0.401 126 D N 3.030 123.466 120.400 0.061 0.000 2.182 126 D HA -0.243 4.391 4.640 -0.011 0.000 0.201 126 D C 1.715 178.040 176.300 0.042 0.000 0.986 126 D CA 1.533 55.559 54.000 0.044 0.000 0.847 126 D CB 0.267 41.087 40.800 0.034 0.000 0.942 126 D HN 0.526 nan 8.370 nan 0.000 0.467 127 Q N -0.164 119.672 119.800 0.059 0.000 2.124 127 Q HA -0.185 4.149 4.340 -0.011 0.000 0.202 127 Q C 1.213 177.251 176.000 0.063 0.000 0.977 127 Q CA 1.670 57.511 55.803 0.063 0.000 0.850 127 Q CB 0.030 28.822 28.738 0.089 0.000 0.901 127 Q HN 0.290 nan 8.270 nan 0.000 0.429 128 D N 0.421 120.880 120.400 0.099 0.000 2.144 128 D HA -0.134 4.499 4.640 -0.011 0.000 0.200 128 D C 1.896 178.214 176.300 0.030 0.000 0.978 128 D CA 0.604 54.666 54.000 0.103 0.000 0.833 128 D CB -0.113 40.799 40.800 0.187 0.000 0.961 128 D HN 0.245 nan 8.370 nan 0.000 0.470 129 L N 1.560 122.804 121.223 0.035 0.000 2.046 129 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 129 L C 1.906 178.784 176.870 0.014 0.000 1.077 129 L CA 1.714 56.555 54.840 0.002 0.000 0.747 129 L CB -0.496 41.533 42.059 -0.049 0.000 0.896 129 L HN -0.144 nan 8.230 nan 0.000 0.432 130 E N -0.154 120.037 120.200 -0.016 0.000 2.110 130 E HA -0.179 4.164 4.350 -0.011 0.000 0.193 130 E C 2.109 178.661 176.600 -0.080 0.000 0.988 130 E CA 0.831 57.207 56.400 -0.041 0.000 0.804 130 E CB -0.180 29.502 29.700 -0.030 0.000 0.745 130 E HN 0.483 nan 8.360 nan 0.000 0.458 131 K N 0.286 120.609 120.400 -0.128 0.000 2.097 131 K HA -0.087 4.226 4.320 -0.011 0.000 0.205 131 K C 2.083 178.564 176.600 -0.198 0.000 1.050 131 K CA 0.443 56.580 56.287 -0.250 0.000 0.938 131 K CB -0.523 31.615 32.500 -0.603 0.000 0.718 131 K HN 0.148 nan 8.250 nan 0.000 0.442 132 F N 2.696 122.503 119.950 -0.240 0.000 2.134 132 F HA -0.177 4.346 4.527 -0.006 0.000 0.299 132 F C 1.951 177.669 175.800 -0.138 0.000 1.097 132 F CA 1.600 59.501 58.000 -0.164 0.000 1.264 132 F CB -0.009 38.915 39.000 -0.126 0.000 1.001 132 F HN -0.126 nan 8.300 nan 0.000 0.479 133 K N 0.049 120.288 120.400 -0.268 0.000 2.097 133 K HA -0.160 4.153 4.320 -0.011 0.000 0.205 133 K C 1.983 178.403 176.600 -0.300 0.000 1.050 133 K CA 1.747 57.825 56.287 -0.349 0.000 0.938 133 K CB -0.219 32.193 32.500 -0.146 0.000 0.718 133 K HN 0.392 nan 8.250 nan 0.000 0.442 134 E N 0.329 120.398 120.200 -0.219 0.000 2.047 134 E HA -0.141 4.203 4.350 -0.011 0.000 0.191 134 E C 1.999 178.486 176.600 -0.188 0.000 0.987 134 E CA 1.058 57.356 56.400 -0.169 0.000 0.799 134 E CB 0.053 29.676 29.700 -0.128 0.000 0.752 134 E HN -0.019 nan 8.360 nan 0.000 0.449 135 V N 1.104 120.887 119.914 -0.219 0.000 2.332 135 V HA -0.285 3.829 4.120 -0.011 0.000 0.248 135 V C 2.242 178.191 176.094 -0.241 0.000 1.055 135 V CA 2.168 64.354 62.300 -0.190 0.000 1.038 135 V CB -0.761 30.968 31.823 -0.156 0.000 0.651 135 V HN 0.366 nan 8.190 nan 0.000 0.450 136 T N -0.408 113.902 114.554 -0.407 0.000 2.684 136 T HA -0.260 4.084 4.350 -0.011 0.000 0.267 136 T C 2.053 176.615 174.700 -0.230 0.000 1.036 136 T CA 1.911 63.780 62.100 -0.384 0.000 1.148 136 T CB -0.299 68.191 68.868 -0.631 0.000 0.863 136 T HN 0.409 nan 8.240 nan 0.000 0.436 137 R N 0.987 121.359 120.500 -0.213 0.000 2.091 137 R HA -0.122 4.212 4.340 -0.011 0.000 0.238 137 R C 2.218 178.453 176.300 -0.108 0.000 1.136 137 R CA 1.675 57.692 56.100 -0.138 0.000 0.959 137 R CB -0.127 30.099 30.300 -0.123 0.000 0.856 137 R HN 0.502 nan 8.270 nan 0.000 0.437 138 E N -0.216 119.919 120.200 -0.109 0.000 2.204 138 E HA -0.138 4.205 4.350 -0.011 0.000 0.194 138 E C 1.137 177.695 176.600 -0.071 0.000 0.989 138 E CA 1.139 57.492 56.400 -0.080 0.000 0.824 138 E CB -0.030 29.626 29.700 -0.074 0.000 0.756 138 E HN 0.450 nan 8.360 nan 0.000 0.477 139 N N -0.580 118.069 118.700 -0.085 0.000 2.449 139 N HA 0.025 4.759 4.740 -0.011 0.000 0.191 139 N C 0.569 176.041 175.510 -0.064 0.000 1.161 139 N CA 0.497 53.505 53.050 -0.070 0.000 0.863 139 N CB 0.737 39.177 38.487 -0.079 0.000 0.980 139 N HN 0.220 nan 8.380 nan 0.000 0.458 140 G N 0.484 109.245 108.800 -0.065 0.000 2.148 140 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.254 140 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.254 140 G C 0.020 174.886 174.900 -0.057 0.000 0.981 140 G CA -0.193 44.874 45.100 -0.055 0.000 0.670 140 G HN 0.292 nan 8.290 nan 0.000 0.528 141 I N 2.645 123.171 120.570 -0.073 0.000 2.325 141 I HA 0.297 4.461 4.170 -0.011 0.000 0.291 141 I C -1.469 174.608 176.117 -0.067 0.000 1.019 141 I CA -2.324 58.936 61.300 -0.067 0.000 1.302 141 I CB 1.328 39.278 38.000 -0.084 0.000 1.401 141 I HN -0.084 nan 8.210 nan 0.000 0.485 142 P HA 0.017 nan 4.420 nan 0.000 0.274 142 P C 0.476 177.755 177.300 -0.034 0.000 1.237 142 P CA -0.248 62.829 63.100 -0.038 0.000 0.793 142 P CB 0.943 32.630 31.700 -0.022 0.000 0.977 143 E N 1.846 122.027 120.200 -0.032 0.000 2.118 143 E HA -0.216 4.127 4.350 -0.011 0.000 0.195 143 E C 1.363 177.970 176.600 0.011 0.000 0.992 143 E CA 1.507 57.895 56.400 -0.020 0.000 0.804 143 E CB -0.002 29.686 29.700 -0.019 0.000 0.741 143 E HN 0.632 nan 8.360 nan 0.000 0.458 144 E N -0.403 119.804 120.200 0.011 0.000 2.472 144 E HA -0.109 4.235 4.350 -0.011 0.000 0.200 144 E C 0.869 177.490 176.600 0.035 0.000 1.046 144 E CA 0.596 57.011 56.400 0.026 0.000 0.871 144 E CB -0.433 29.277 29.700 0.017 0.000 0.806 144 E HN 0.241 nan 8.360 nan 0.000 0.533 145 N N 0.686 119.403 118.700 0.029 0.000 2.295 145 N HA 0.199 4.932 4.740 -0.011 0.000 0.221 145 N C -0.511 175.041 175.510 0.071 0.000 1.129 145 N CA -0.151 52.921 53.050 0.037 0.000 0.836 145 N CB 0.430 38.926 38.487 0.015 0.000 1.040 145 N HN 0.163 nan 8.380 nan 0.000 0.494 146 I N 2.042 122.672 120.570 0.100 0.000 2.321 146 I HA 0.161 4.324 4.170 -0.011 0.000 0.291 146 I C 0.103 176.339 176.117 0.197 0.000 0.998 146 I CA -0.892 60.520 61.300 0.186 0.000 1.227 146 I CB 1.302 39.434 38.000 0.220 0.000 1.368 146 I HN -0.206 nan 8.210 nan 0.000 0.466 147 V N 2.537 122.577 119.914 0.209 0.000 2.547 147 V HA 0.434 4.547 4.120 -0.011 0.000 0.299 147 V C -0.154 176.044 176.094 0.172 0.000 1.040 147 V CA -0.825 61.572 62.300 0.161 0.000 0.913 147 V CB 1.584 33.470 31.823 0.104 0.000 0.992 147 V HN 0.820 nan 8.190 nan 0.000 0.449 148 N N 3.289 122.043 118.700 0.089 0.000 2.437 148 N HA 0.315 5.049 4.740 -0.011 0.000 0.243 148 N C 0.666 176.075 175.510 -0.168 0.000 1.041 148 N CA -0.728 52.224 53.050 -0.163 0.000 0.940 148 N CB 0.757 39.195 38.487 -0.081 0.000 1.133 148 N HN 0.740 nan 8.380 nan 0.000 0.506 149 I N 4.306 124.737 120.570 -0.232 0.000 2.480 149 I HA -0.167 3.997 4.170 -0.011 0.000 0.251 149 I C 1.861 177.955 176.117 -0.040 0.000 1.124 149 I CA 0.671 61.957 61.300 -0.024 0.000 1.444 149 I CB -0.596 37.426 38.000 0.038 0.000 1.098 149 I HN 0.672 nan 8.210 nan 0.000 0.428 150 I N 0.633 121.090 120.570 -0.187 0.000 2.248 150 I HA -0.270 3.893 4.170 -0.011 0.000 0.248 150 I C 2.202 178.246 176.117 -0.122 0.000 1.107 150 I CA 1.558 62.771 61.300 -0.145 0.000 1.373 150 I CB -0.851 37.048 38.000 -0.167 0.000 1.055 150 I HN 0.189 nan 8.210 nan 0.000 0.418 151 E N 0.990 121.121 120.200 -0.115 0.000 2.204 151 E HA -0.162 4.182 4.350 -0.011 0.000 0.195 151 E C 2.083 178.644 176.600 -0.065 0.000 0.990 151 E CA 0.952 57.307 56.400 -0.076 0.000 0.821 151 E CB -0.054 29.615 29.700 -0.052 0.000 0.750 151 E HN 0.550 nan 8.360 nan 0.000 0.477 152 R N 0.285 120.759 120.500 -0.044 0.000 2.334 152 R HA 0.042 4.375 4.340 -0.011 0.000 0.212 152 R C 0.101 176.253 176.300 -0.247 0.000 0.897 152 R CA -0.043 56.042 56.100 -0.024 0.000 1.056 152 R CB 0.453 30.846 30.300 0.155 0.000 1.046 152 R HN -0.066 nan 8.270 nan 0.000 0.513 153 D N 1.857 122.014 120.400 -0.405 0.000 2.441 153 D HA -0.011 4.623 4.640 -0.011 0.000 0.221 153 D C -0.438 175.536 176.300 -0.545 0.000 1.156 153 D CA -0.305 53.154 54.000 -0.903 0.000 0.896 153 D CB 0.763 41.203 40.800 -0.601 0.000 1.028 153 D HN 0.127 nan 8.370 nan 0.000 0.509 154 D N 1.815 121.905 120.400 -0.516 0.000 2.559 154 D HA 0.076 4.709 4.640 -0.011 0.000 0.234 154 D C 0.021 176.108 176.300 -0.355 0.000 1.226 154 D CA -0.410 53.394 54.000 -0.326 0.000 0.830 154 D CB -1.025 39.648 40.800 -0.212 0.000 1.028 154 D HN 0.087 nan 8.370 nan 0.000 0.492 155 c N 1.278 119.575 118.600 -0.504 0.000 2.500 155 c HA 0.505 5.069 4.570 -0.011 0.000 0.367 155 c C -1.870 171.856 174.090 -0.606 0.000 1.283 155 c CA -1.085 54.888 56.329 -0.593 0.000 2.456 155 c CB 0.636 42.696 42.510 -0.750 0.000 2.457 155 c HN 0.267 nan 8.230 nan 0.000 0.632 156 P HA 0.252 nan 4.420 nan 0.000 0.267 156 P C -0.266 176.849 177.300 -0.310 0.000 1.200 156 P CA 0.202 63.052 63.100 -0.416 0.000 0.772 156 P CB 0.270 31.804 31.700 -0.277 0.000 0.855 157 A N 0.000 122.750 122.820 -0.117 0.000 2.254 157 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 157 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 157 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486