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 1v2b_1_A DATA FIRST_RESID 16 DATA SEQUENCE TDFQTYNGDG FKLQIPSKWN PNKEVEYPGQ VLRFEDNFDA TSNVIVAITP DATA SEQUENCE TDKKSITDFG SPEQFLSQVD YLLXXXXXXX XXXXXXXXXX XAVAIANVLE DATA SEQUENCE TSTAEVGGKQ YYYLSILTRT XXXXXGGKHQ LVTATVNDGK LYICKAQAGD DATA SEQUENCE KRWFKGAKKF VENTATSFSL A 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.735 174.700 0.058 0.000 1.109 16 T CA 0.000 62.140 62.100 0.066 0.000 1.349 16 T CB 0.000 68.896 68.868 0.046 0.000 0.612 17 D N 0.267 120.712 120.400 0.075 0.000 2.348 17 D HA 0.321 4.961 4.640 0.001 0.000 0.216 17 D C -0.232 175.882 176.300 -0.309 0.000 0.970 17 D CA 0.746 54.713 54.000 -0.054 0.000 0.889 17 D CB 0.089 40.870 40.800 -0.033 0.000 0.912 17 D HN 0.583 nan 8.370 nan 0.000 0.524 18 F N -0.615 119.350 119.950 0.025 0.000 2.577 18 F HA 0.421 4.948 4.527 0.001 0.000 0.318 18 F C 0.239 176.032 175.800 -0.011 0.000 1.065 18 F CA -0.936 57.058 58.000 -0.011 0.000 0.929 18 F CB 1.730 40.713 39.000 -0.029 0.000 1.237 18 F HN -0.559 nan 8.300 nan 0.000 0.468 19 Q N 0.014 119.912 119.800 0.163 0.000 2.337 19 Q HA 0.453 4.793 4.340 0.001 0.000 0.266 19 Q C -0.652 175.412 176.000 0.107 0.000 1.023 19 Q CA -1.086 54.780 55.803 0.105 0.000 0.829 19 Q CB 2.249 31.032 28.738 0.074 0.000 1.306 19 Q HN 0.678 nan 8.270 nan 0.000 0.449 20 T N 2.873 117.474 114.554 0.078 0.000 2.799 20 T HA 0.211 4.562 4.350 0.001 0.000 0.296 20 T C -0.772 173.979 174.700 0.084 0.000 0.947 20 T CA 0.213 62.354 62.100 0.067 0.000 1.141 20 T CB -0.192 68.690 68.868 0.023 0.000 0.891 20 T HN 0.525 nan 8.240 nan 0.000 0.533 21 Y N 4.710 125.001 120.300 -0.015 0.000 2.335 21 Y HA 0.326 4.877 4.550 0.001 0.000 0.339 21 Y C -0.036 175.843 175.900 -0.034 0.000 0.987 21 Y CA -1.175 56.915 58.100 -0.016 0.000 1.140 21 Y CB 0.629 39.075 38.460 -0.023 0.000 1.173 21 Y HN 0.510 nan 8.280 nan 0.000 0.486 22 N N 4.751 123.258 118.700 -0.322 0.000 2.426 22 N HA 0.366 5.106 4.740 0.001 0.000 0.257 22 N C -0.070 175.141 175.510 -0.499 0.000 1.002 22 N CA -0.095 52.771 53.050 -0.308 0.000 0.942 22 N CB 1.815 40.156 38.487 -0.243 0.000 1.112 22 N HN 0.906 nan 8.380 nan 0.000 0.499 23 G N -0.010 108.410 108.800 -0.634 0.000 2.938 23 G HA2 0.100 4.060 3.960 0.001 0.000 0.258 23 G HA3 0.100 4.060 3.960 0.001 0.000 0.258 23 G C -0.717 173.743 174.900 -0.733 0.000 1.356 23 G CA -0.336 44.225 45.100 -0.897 0.000 1.052 23 G HN 0.377 nan 8.290 nan 0.000 0.550 24 D N -0.399 119.744 120.400 -0.427 0.000 2.416 24 D HA 0.406 5.046 4.640 0.001 0.000 0.240 24 D C 1.310 177.705 176.300 0.158 0.000 1.250 24 D CA 1.023 55.012 54.000 -0.017 0.000 0.967 24 D CB -0.423 40.481 40.800 0.175 0.000 1.059 24 D HN 1.016 nan 8.370 nan 0.000 0.512 25 G N 3.006 111.822 108.800 0.026 0.000 2.143 25 G HA2 -0.219 3.741 3.960 0.001 0.000 0.249 25 G HA3 -0.219 3.741 3.960 0.001 0.000 0.249 25 G C 0.096 175.045 174.900 0.082 0.000 0.981 25 G CA 0.483 45.645 45.100 0.105 0.000 0.665 25 G HN 0.623 nan 8.290 nan 0.000 0.528 26 F N -1.290 118.650 119.950 -0.017 0.000 2.685 26 F HA 0.890 5.418 4.527 0.001 0.000 0.315 26 F C -0.505 175.233 175.800 -0.103 0.000 1.126 26 F CA -0.803 57.087 58.000 -0.183 0.000 0.950 26 F CB 1.049 39.929 39.000 -0.199 0.000 1.360 26 F HN 0.604 nan 8.300 nan 0.000 0.469 27 K N 1.140 121.544 120.400 0.007 0.000 2.512 27 K HA 0.958 5.279 4.320 0.001 0.000 0.263 27 K C -1.797 174.876 176.600 0.122 0.000 0.966 27 K CA -0.261 56.066 56.287 0.066 0.000 0.851 27 K CB 1.358 33.836 32.500 -0.037 0.000 1.395 27 K HN 1.752 nan 8.250 nan 0.000 0.440 28 L N -2.318 119.037 121.223 0.219 0.000 2.671 28 L HA 0.622 4.963 4.340 0.001 0.000 0.259 28 L C -1.390 175.558 176.870 0.131 0.000 1.021 28 L CA -1.151 53.801 54.840 0.187 0.000 0.871 28 L CB 2.232 44.491 42.059 0.333 0.000 1.472 28 L HN 0.606 nan 8.230 nan 0.000 0.410 29 Q N 2.159 121.994 119.800 0.059 0.000 2.274 29 Q HA 0.616 4.956 4.340 0.001 0.000 0.256 29 Q C -0.943 175.145 176.000 0.146 0.000 0.927 29 Q CA -0.098 55.735 55.803 0.049 0.000 0.939 29 Q CB 2.267 30.894 28.738 -0.185 0.000 1.201 29 Q HN 0.585 nan 8.270 nan 0.000 0.426 30 I N 4.021 124.686 120.570 0.158 0.000 2.474 30 I HA 0.293 4.464 4.170 0.001 0.000 0.294 30 I C -2.245 173.854 176.117 -0.029 0.000 1.005 30 I CA -2.591 58.715 61.300 0.010 0.000 1.113 30 I CB 2.138 39.963 38.000 -0.291 0.000 1.289 30 I HN 0.192 nan 8.210 nan 0.000 0.436 31 P HA -0.043 nan 4.420 nan 0.000 0.260 31 P C 0.693 177.710 177.300 -0.471 0.000 1.172 31 P CA 0.260 62.856 63.100 -0.840 0.000 0.760 31 P CB 0.515 31.136 31.700 -1.800 0.000 0.773 32 S N 3.237 118.736 115.700 -0.335 0.000 2.419 32 S HA -0.168 4.302 4.470 0.001 0.000 0.233 32 S C 1.152 175.748 174.600 -0.007 0.000 1.016 32 S CA 1.057 59.196 58.200 -0.101 0.000 0.974 32 S CB -0.560 62.602 63.200 -0.063 0.000 0.786 32 S HN 0.432 nan 8.310 nan 0.000 0.492 33 K N -0.572 119.803 120.400 -0.042 0.000 2.393 33 K HA 0.153 4.474 4.320 0.001 0.000 0.193 33 K C -0.356 176.437 176.600 0.323 0.000 1.026 33 K CA -0.249 56.110 56.287 0.120 0.000 1.064 33 K CB 0.126 32.678 32.500 0.087 0.000 0.833 33 K HN 0.319 nan 8.250 nan 0.000 0.521 34 W N 2.112 123.448 121.300 0.061 0.000 2.150 34 W HA 0.168 4.828 4.660 0.001 0.000 0.341 34 W C 0.350 177.034 176.519 0.275 0.000 1.276 34 W CA -0.747 56.690 57.345 0.153 0.000 1.238 34 W CB -0.012 29.566 29.460 0.198 0.000 1.128 34 W HN -0.070 nan 8.180 nan 0.000 0.581 35 N N 2.730 121.632 118.700 0.337 0.000 2.319 35 N HA 0.429 5.170 4.740 0.001 0.000 0.305 35 N C -2.621 172.710 175.510 -0.298 0.000 1.103 35 N CA -1.948 51.148 53.050 0.077 0.000 0.815 35 N CB 1.648 40.127 38.487 -0.014 0.000 1.288 35 N HN -0.061 nan 8.380 nan 0.000 0.493 36 P HA 0.115 nan 4.420 nan 0.000 0.271 36 P C -0.772 176.305 177.300 -0.371 0.000 1.218 36 P CA -0.146 62.409 63.100 -0.908 0.000 0.780 36 P CB 0.723 31.967 31.700 -0.760 0.000 0.901 37 N N 1.769 120.308 118.700 -0.267 0.000 2.410 37 N HA 0.135 4.876 4.740 0.001 0.000 0.287 37 N C 0.369 175.830 175.510 -0.082 0.000 1.044 37 N CA -0.491 52.477 53.050 -0.137 0.000 0.881 37 N CB 1.232 39.658 38.487 -0.102 0.000 1.405 37 N HN 0.145 nan 8.380 nan 0.000 0.490 38 K N 1.090 121.455 120.400 -0.058 0.000 2.418 38 K HA 0.075 4.396 4.320 0.001 0.000 0.195 38 K C -0.316 176.280 176.600 -0.007 0.000 1.035 38 K CA 0.415 56.689 56.287 -0.021 0.000 1.003 38 K CB 0.323 32.814 32.500 -0.015 0.000 0.793 38 K HN 0.562 nan 8.250 nan 0.000 0.494 39 E N 1.745 121.934 120.200 -0.018 0.000 2.351 39 E HA 0.021 4.372 4.350 0.001 0.000 0.266 39 E C -0.711 175.890 176.600 0.002 0.000 1.031 39 E CA -0.142 56.249 56.400 -0.015 0.000 0.911 39 E CB 1.157 30.840 29.700 -0.029 0.000 0.986 39 E HN -0.143 nan 8.360 nan 0.000 0.446 40 V N 3.295 123.210 119.914 0.002 0.000 2.432 40 V HA 0.161 4.281 4.120 0.001 0.000 0.271 40 V C 1.134 177.212 176.094 -0.027 0.000 1.046 40 V CA 0.748 63.058 62.300 0.017 0.000 0.945 40 V CB 0.959 32.792 31.823 0.017 0.000 0.992 40 V HN 0.919 nan 8.190 nan 0.000 0.471 41 E N 4.053 124.233 120.200 -0.034 0.000 2.514 41 E HA 0.259 4.609 4.350 0.001 0.000 0.215 41 E C -0.126 176.203 176.600 -0.451 0.000 0.946 41 E CA 0.020 56.267 56.400 -0.254 0.000 1.038 41 E CB 0.440 29.931 29.700 -0.349 0.000 1.069 41 E HN 0.715 nan 8.360 nan 0.000 0.503 42 Y N 0.083 120.385 120.300 0.003 0.000 2.477 42 Y HA 0.492 5.043 4.550 0.001 0.000 0.347 42 Y C -2.413 173.469 175.900 -0.031 0.000 0.981 42 Y CA -3.222 54.887 58.100 0.016 0.000 1.033 42 Y CB 2.471 40.964 38.460 0.055 0.000 1.245 42 Y HN -0.103 nan 8.280 nan 0.000 0.455 43 P HA 0.135 nan 4.420 nan 0.000 0.267 43 P C 0.724 178.021 177.300 -0.005 0.000 1.209 43 P CA 0.937 63.989 63.100 -0.080 0.000 0.763 43 P CB 0.806 32.311 31.700 -0.324 0.000 0.816 44 G N 1.982 110.784 108.800 0.004 0.000 2.176 44 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 44 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 44 G C 0.257 175.184 174.900 0.044 0.000 0.979 44 G CA 0.023 45.133 45.100 0.016 0.000 0.641 44 G HN 0.722 nan 8.290 nan 0.000 0.530 45 Q N 0.286 120.133 119.800 0.079 0.000 2.269 45 Q HA 0.320 4.660 4.340 0.001 0.000 0.300 45 Q C 1.516 177.576 176.000 0.100 0.000 1.070 45 Q CA 0.859 56.720 55.803 0.097 0.000 0.957 45 Q CB 0.722 29.550 28.738 0.151 0.000 1.131 45 Q HN 1.093 nan 8.270 nan 0.000 0.377 46 V N 2.492 122.477 119.914 0.119 0.000 3.502 46 V HA 0.419 4.540 4.120 0.001 0.000 0.288 46 V C -0.073 176.166 176.094 0.243 0.000 1.461 46 V CA -0.195 62.220 62.300 0.191 0.000 1.029 46 V CB 0.337 32.321 31.823 0.268 0.000 0.843 46 V HN 0.600 nan 8.190 nan 0.000 0.438 47 L N 1.126 122.461 121.223 0.188 0.000 2.513 47 L HA 0.738 5.079 4.340 0.001 0.000 0.261 47 L C -1.205 175.766 176.870 0.167 0.000 0.945 47 L CA -0.720 54.245 54.840 0.207 0.000 0.848 47 L CB 2.149 44.318 42.059 0.183 0.000 1.334 47 L HN 0.290 nan 8.230 nan 0.000 0.407 48 R N 3.923 124.532 120.500 0.182 0.000 2.518 48 R HA 0.554 4.894 4.340 0.001 0.000 0.287 48 R C -2.339 174.033 176.300 0.120 0.000 1.135 48 R CA -0.352 55.843 56.100 0.158 0.000 0.967 48 R CB 1.254 31.608 30.300 0.090 0.000 1.212 48 R HN 0.537 nan 8.270 nan 0.000 0.422 49 F N 2.536 122.544 119.950 0.097 0.000 2.563 49 F HA 0.459 4.986 4.527 0.001 0.000 0.316 49 F C -0.214 175.618 175.800 0.053 0.000 1.076 49 F CA -0.391 57.702 58.000 0.155 0.000 0.921 49 F CB 2.182 41.364 39.000 0.303 0.000 1.209 49 F HN 0.524 nan 8.300 nan 0.000 0.462 50 E N 0.743 120.953 120.200 0.017 0.000 2.413 50 E HA 0.232 4.583 4.350 0.001 0.000 0.277 50 E C -1.873 174.304 176.600 -0.704 0.000 0.958 50 E CA -1.041 55.052 56.400 -0.512 0.000 0.779 50 E CB 2.048 31.558 29.700 -0.316 0.000 1.278 50 E HN 0.406 nan 8.360 nan 0.000 0.456 51 D N 1.240 120.949 120.400 -1.152 0.000 2.450 51 D HA -0.035 4.605 4.640 0.001 0.000 0.247 51 D C 0.625 176.777 176.300 -0.246 0.000 1.162 51 D CA 0.317 53.964 54.000 -0.589 0.000 0.879 51 D CB 0.861 41.437 40.800 -0.372 0.000 1.163 51 D HN 0.648 nan 8.370 nan 0.000 0.472 52 N N 2.837 121.437 118.700 -0.166 0.000 2.348 52 N HA -0.178 4.562 4.740 0.001 0.000 0.185 52 N C 0.879 176.080 175.510 -0.515 0.000 1.019 52 N CA 1.330 54.141 53.050 -0.398 0.000 0.880 52 N CB -0.034 38.088 38.487 -0.608 0.000 0.965 52 N HN 0.354 nan 8.380 nan 0.000 0.437 53 F N -1.526 118.391 119.950 -0.054 0.000 2.721 53 F HA 0.351 4.878 4.527 0.001 0.000 0.301 53 F C -0.046 175.734 175.800 -0.034 0.000 1.096 53 F CA -0.355 57.628 58.000 -0.029 0.000 1.308 53 F CB 0.491 39.490 39.000 -0.002 0.000 1.086 53 F HN -0.072 nan 8.300 nan 0.000 0.587 54 D N -0.105 120.337 120.400 0.070 0.000 2.312 54 D HA 0.331 4.972 4.640 0.001 0.000 0.229 54 D C 0.487 176.741 176.300 -0.077 0.000 1.337 54 D CA -0.055 53.958 54.000 0.022 0.000 0.964 54 D CB 1.069 41.913 40.800 0.074 0.000 1.456 54 D HN 0.020 nan 8.370 nan 0.000 0.547 55 A N 2.189 124.958 122.820 -0.085 0.000 2.172 55 A HA -0.064 4.257 4.320 0.001 0.000 0.216 55 A C 1.902 179.421 177.584 -0.108 0.000 1.154 55 A CA 1.807 53.769 52.037 -0.124 0.000 0.701 55 A CB -0.566 18.379 19.000 -0.092 0.000 0.789 55 A HN 0.605 nan 8.150 nan 0.000 0.465 56 T N -3.069 111.450 114.554 -0.059 0.000 3.035 56 T HA 0.038 4.389 4.350 0.001 0.000 0.268 56 T C 0.854 175.536 174.700 -0.030 0.000 1.109 56 T CA 1.039 63.125 62.100 -0.022 0.000 1.119 56 T CB -0.317 68.561 68.868 0.017 0.000 0.900 56 T HN 0.159 nan 8.240 nan 0.000 0.503 57 S N 3.144 118.777 115.700 -0.111 0.000 2.399 57 S HA 0.532 5.003 4.470 0.001 0.000 0.301 57 S C -0.162 174.066 174.600 -0.620 0.000 1.093 57 S CA -0.919 57.164 58.200 -0.194 0.000 1.077 57 S CB 0.011 63.132 63.200 -0.132 0.000 0.980 57 S HN 0.901 nan 8.310 nan 0.000 0.494 58 N N 0.624 119.120 118.700 -0.340 0.000 2.927 58 N HA 0.643 5.383 4.740 0.001 0.000 0.248 58 N C -1.691 173.938 175.510 0.198 0.000 1.443 58 N CA -0.910 51.974 53.050 -0.275 0.000 0.870 58 N CB 1.444 39.856 38.487 -0.124 0.000 1.444 58 N HN 0.263 nan 8.380 nan 0.000 0.519 59 V N 0.133 120.244 119.914 0.328 0.000 2.760 59 V HA 0.818 4.939 4.120 0.001 0.000 0.309 59 V C -1.369 174.822 176.094 0.161 0.000 1.077 59 V CA -0.663 61.808 62.300 0.286 0.000 0.910 59 V CB 1.247 33.296 31.823 0.376 0.000 1.008 59 V HN 0.890 nan 8.190 nan 0.000 0.424 60 I N 4.785 125.359 120.570 0.007 0.000 2.892 60 I HA 0.900 5.070 4.170 0.001 0.000 0.306 60 I C -1.049 174.978 176.117 -0.149 0.000 1.078 60 I CA -0.724 60.539 61.300 -0.062 0.000 1.032 60 I CB 2.278 40.156 38.000 -0.203 0.000 1.229 60 I HN 0.318 nan 8.210 nan 0.000 0.435 61 V N 3.348 123.183 119.914 -0.131 0.000 2.588 61 V HA 0.909 5.030 4.120 0.001 0.000 0.304 61 V C -0.060 175.940 176.094 -0.157 0.000 1.042 61 V CA -0.380 61.768 62.300 -0.254 0.000 0.877 61 V CB 1.391 32.989 31.823 -0.375 0.000 0.996 61 V HN 1.131 nan 8.190 nan 0.000 0.425 62 A N 5.752 128.466 122.820 -0.178 0.000 2.371 62 A HA 0.936 5.256 4.320 0.001 0.000 0.311 62 A C -1.030 176.493 177.584 -0.102 0.000 1.068 62 A CA -0.523 51.468 52.037 -0.077 0.000 0.744 62 A CB 1.146 20.136 19.000 -0.018 0.000 1.239 62 A HN 0.747 nan 8.150 nan 0.000 0.435 63 I N 2.295 122.815 120.570 -0.084 0.000 2.436 63 I HA 0.525 4.695 4.170 0.001 0.000 0.289 63 I C -0.017 176.032 176.117 -0.114 0.000 1.010 63 I CA -0.364 60.822 61.300 -0.191 0.000 1.098 63 I CB 2.441 40.318 38.000 -0.205 0.000 1.266 63 I HN 0.775 nan 8.210 nan 0.000 0.434 64 T N 2.886 117.371 114.554 -0.116 0.000 2.906 64 T HA 0.591 4.942 4.350 0.001 0.000 0.295 64 T C -2.943 171.734 174.700 -0.039 0.000 1.061 64 T CA -2.413 59.662 62.100 -0.042 0.000 1.000 64 T CB 1.968 70.846 68.868 0.017 0.000 1.103 64 T HN 0.110 nan 8.240 nan 0.000 0.486 65 P HA 0.433 nan 4.420 nan 0.000 0.271 65 P C -0.519 176.801 177.300 0.033 0.000 1.216 65 P CA 0.011 63.112 63.100 0.002 0.000 0.776 65 P CB 0.693 32.396 31.700 0.005 0.000 0.881 66 T N 0.243 114.818 114.554 0.036 0.000 2.916 66 T HA 0.227 4.577 4.350 0.001 0.000 0.305 66 T C 0.390 175.098 174.700 0.013 0.000 1.119 66 T CA -0.600 61.530 62.100 0.049 0.000 1.008 66 T CB 0.831 69.765 68.868 0.109 0.000 1.129 66 T HN 0.442 nan 8.240 nan 0.000 0.480 67 D N 2.252 122.644 120.400 -0.012 0.000 2.349 67 D HA 0.040 4.680 4.640 0.001 0.000 0.215 67 D C 0.232 176.497 176.300 -0.058 0.000 1.016 67 D CA 0.031 54.013 54.000 -0.031 0.000 0.870 67 D CB 0.339 41.117 40.800 -0.035 0.000 0.917 67 D HN 0.410 nan 8.370 nan 0.000 0.524 68 K N 0.651 120.997 120.400 -0.090 0.000 2.219 68 K HA 0.136 4.456 4.320 0.001 0.000 0.258 68 K C 1.007 177.565 176.600 -0.069 0.000 1.008 68 K CA -0.344 55.861 56.287 -0.137 0.000 0.928 68 K CB 1.284 33.614 32.500 -0.284 0.000 0.983 68 K HN -0.135 nan 8.250 nan 0.000 0.484 69 K N 0.175 120.530 120.400 -0.075 0.000 2.370 69 K HA 0.065 4.385 4.320 0.001 0.000 0.194 69 K C 0.647 177.214 176.600 -0.056 0.000 1.070 69 K CA 0.292 56.551 56.287 -0.048 0.000 0.998 69 K CB 0.959 33.434 32.500 -0.043 0.000 0.911 69 K HN 0.504 nan 8.250 nan 0.000 0.533 70 S N -0.175 115.477 115.700 -0.079 0.000 2.564 70 S HA 0.297 4.767 4.470 0.001 0.000 0.274 70 S C 0.445 174.972 174.600 -0.122 0.000 1.124 70 S CA -0.645 57.489 58.200 -0.109 0.000 0.869 70 S CB 1.340 64.478 63.200 -0.103 0.000 1.105 70 S HN 0.021 nan 8.310 nan 0.000 0.472 71 I N 3.533 123.961 120.570 -0.236 0.000 2.423 71 I HA -0.105 4.066 4.170 0.001 0.000 0.254 71 I C 2.451 178.372 176.117 -0.326 0.000 1.151 71 I CA 2.622 63.714 61.300 -0.347 0.000 1.421 71 I CB -0.347 37.149 38.000 -0.841 0.000 1.079 71 I HN 0.934 nan 8.210 nan 0.000 0.431 72 T N -3.140 111.232 114.554 -0.304 0.000 3.007 72 T HA -0.133 4.218 4.350 0.001 0.000 0.270 72 T C 1.572 176.302 174.700 0.051 0.000 1.107 72 T CA 1.172 63.240 62.100 -0.053 0.000 1.118 72 T CB -0.594 68.281 68.868 0.012 0.000 0.889 72 T HN 0.277 nan 8.240 nan 0.000 0.506 73 D N 0.762 121.144 120.400 -0.030 0.000 2.263 73 D HA -0.001 4.639 4.640 0.001 0.000 0.208 73 D C 1.216 177.454 176.300 -0.104 0.000 0.971 73 D CA 0.636 54.576 54.000 -0.099 0.000 0.867 73 D CB -0.478 40.191 40.800 -0.218 0.000 0.929 73 D HN 0.494 nan 8.370 nan 0.000 0.492 74 F N 0.187 120.172 119.950 0.059 0.000 2.558 74 F HA 0.191 4.718 4.527 0.001 0.000 0.298 74 F C 1.966 177.863 175.800 0.162 0.000 1.119 74 F CA 0.771 58.858 58.000 0.145 0.000 1.451 74 F CB 0.050 39.216 39.000 0.277 0.000 1.091 74 F HN 0.050 nan 8.300 nan 0.000 0.563 75 G N -0.281 108.710 108.800 0.318 0.000 2.418 75 G HA2 -0.147 3.813 3.960 0.001 0.000 0.206 75 G HA3 -0.147 3.813 3.960 0.001 0.000 0.206 75 G C -0.186 174.913 174.900 0.331 0.000 1.202 75 G CA -0.497 44.755 45.100 0.255 0.000 1.061 75 G HN 0.489 nan 8.290 nan 0.000 0.563 76 S N 0.872 116.696 115.700 0.206 0.000 2.589 76 S HA 0.524 4.994 4.470 0.001 0.000 0.265 76 S C -0.956 173.663 174.600 0.032 0.000 1.342 76 S CA 0.138 58.384 58.200 0.077 0.000 1.005 76 S CB 1.567 64.776 63.200 0.015 0.000 0.909 76 S HN 0.473 nan 8.310 nan 0.000 0.555 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 1.210 178.532 177.300 0.036 0.000 1.153 77 P CA 1.500 64.400 63.100 -0.334 0.000 0.858 77 P CB -0.021 31.379 31.700 -0.500 0.000 0.789 78 E N -0.581 119.612 120.200 -0.011 0.000 2.106 78 E HA -0.184 4.166 4.350 0.001 0.000 0.192 78 E C 2.149 178.764 176.600 0.026 0.000 0.984 78 E CA 0.857 57.260 56.400 0.004 0.000 0.806 78 E CB -0.355 29.337 29.700 -0.013 0.000 0.750 78 E HN 0.439 nan 8.360 nan 0.000 0.458 79 Q N -0.023 119.824 119.800 0.079 0.000 2.119 79 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 79 Q C 1.996 178.085 176.000 0.148 0.000 0.972 79 Q CA 1.106 56.975 55.803 0.110 0.000 0.847 79 Q CB -0.190 28.637 28.738 0.149 0.000 0.903 79 Q HN 0.251 nan 8.270 nan 0.000 0.433 80 F N 1.237 121.231 119.950 0.074 0.000 2.102 80 F HA -0.238 4.289 4.527 0.001 0.000 0.298 80 F C 1.848 177.550 175.800 -0.163 0.000 1.105 80 F CA 1.122 59.086 58.000 -0.059 0.000 1.239 80 F CB -0.395 38.573 39.000 -0.054 0.000 0.991 80 F HN 0.057 nan 8.300 nan 0.000 0.474 81 L N 0.310 121.283 121.223 -0.416 0.000 2.083 81 L HA -0.167 4.174 4.340 0.001 0.000 0.209 81 L C 2.371 178.993 176.870 -0.414 0.000 1.083 81 L CA 2.136 56.654 54.840 -0.537 0.000 0.752 81 L CB -1.120 40.803 42.059 -0.226 0.000 0.899 81 L HN 0.180 nan 8.230 nan 0.000 0.433 82 S N -0.849 114.712 115.700 -0.232 0.000 2.399 82 S HA -0.217 4.254 4.470 0.001 0.000 0.231 82 S C 1.812 176.316 174.600 -0.161 0.000 1.022 82 S CA 1.388 59.497 58.200 -0.152 0.000 0.983 82 S CB -0.284 62.878 63.200 -0.063 0.000 0.803 82 S HN 0.609 nan 8.310 nan 0.000 0.480 83 Q N 0.352 120.034 119.800 -0.198 0.000 2.389 83 Q HA 0.052 4.393 4.340 0.001 0.000 0.204 83 Q C 1.055 176.920 176.000 -0.225 0.000 0.944 83 Q CA 0.741 56.477 55.803 -0.112 0.000 0.908 83 Q CB 0.180 28.964 28.738 0.077 0.000 1.002 83 Q HN 0.576 nan 8.270 nan 0.000 0.493 84 V N -1.604 117.984 119.914 -0.543 0.000 2.887 84 V HA 0.125 4.245 4.120 0.001 0.000 0.370 84 V C 0.310 175.883 176.094 -0.868 0.000 1.322 84 V CA -0.188 61.620 62.300 -0.820 0.000 1.267 84 V CB -0.063 31.148 31.823 -1.020 0.000 1.344 84 V HN 0.120 nan 8.190 nan 0.000 0.573 85 D N 0.610 120.738 120.400 -0.453 0.000 2.378 85 D HA -0.247 4.393 4.640 0.001 0.000 0.222 85 D C 1.566 177.748 176.300 -0.196 0.000 0.980 85 D CA 1.304 55.128 54.000 -0.292 0.000 0.907 85 D CB -0.704 40.002 40.800 -0.157 0.000 0.899 85 D HN 0.729 nan 8.370 nan 0.000 0.527 86 Y N -0.063 120.204 120.300 -0.056 0.000 2.384 86 Y HA -0.007 4.544 4.550 0.001 0.000 0.289 86 Y C 2.033 177.954 175.900 0.035 0.000 1.152 86 Y CA 0.259 58.347 58.100 -0.020 0.000 1.258 86 Y CB -0.944 37.507 38.460 -0.015 0.000 0.979 86 Y HN -0.021 nan 8.280 nan 0.000 0.549 87 L N 0.078 121.168 121.223 -0.221 0.000 2.127 87 L HA -0.115 4.225 4.340 0.001 0.000 0.211 87 L C 1.107 178.048 176.870 0.119 0.000 1.089 87 L CA 0.764 55.607 54.840 0.006 0.000 0.757 87 L CB -0.316 41.589 42.059 -0.258 0.000 0.899 87 L HN 0.259 nan 8.230 nan 0.000 0.434 108 V N 2.546 122.442 119.914 -0.030 0.000 2.470 108 V HA 0.413 4.533 4.120 0.001 0.000 0.276 108 V C 1.346 177.420 176.094 -0.033 0.000 1.040 108 V CA 1.025 63.304 62.300 -0.035 0.000 1.008 108 V CB 0.902 32.702 31.823 -0.038 0.000 0.990 108 V HN 1.417 nan 8.190 nan 0.000 0.477 109 A N 5.962 128.761 122.820 -0.034 0.000 2.014 109 A HA 0.454 4.775 4.320 0.001 0.000 0.210 109 A C 0.688 178.252 177.584 -0.033 0.000 1.188 109 A CA 0.496 52.516 52.037 -0.030 0.000 0.731 109 A CB 0.220 19.204 19.000 -0.026 0.000 0.858 109 A HN 0.640 nan 8.150 nan 0.000 0.464 110 I N -0.163 120.383 120.570 -0.040 0.000 2.499 110 I HA 0.560 4.731 4.170 0.001 0.000 0.288 110 I C -0.566 175.518 176.117 -0.054 0.000 1.048 110 I CA -0.619 60.655 61.300 -0.043 0.000 1.062 110 I CB 2.209 40.185 38.000 -0.041 0.000 1.238 110 I HN 0.117 nan 8.210 nan 0.000 0.426 111 A N 5.908 128.696 122.820 -0.053 0.000 2.340 111 A HA 0.606 4.926 4.320 0.001 0.000 0.297 111 A C -1.054 176.497 177.584 -0.055 0.000 1.195 111 A CA -0.731 51.269 52.037 -0.062 0.000 0.769 111 A CB 0.531 19.492 19.000 -0.064 0.000 1.163 111 A HN 0.673 nan 8.150 nan 0.000 0.472 112 N N 1.957 120.622 118.700 -0.059 0.000 2.437 112 N HA 0.300 5.040 4.740 0.001 0.000 0.259 112 N C -0.616 174.869 175.510 -0.042 0.000 0.983 112 N CA -0.292 52.731 53.050 -0.045 0.000 0.937 112 N CB 2.131 40.593 38.487 -0.041 0.000 1.122 112 N HN 0.307 nan 8.380 nan 0.000 0.499 113 V N 3.861 123.756 119.914 -0.032 0.000 2.439 113 V HA 0.080 4.201 4.120 0.001 0.000 0.271 113 V C 1.704 177.793 176.094 -0.008 0.000 1.040 113 V CA -0.017 62.270 62.300 -0.021 0.000 1.002 113 V CB 0.429 32.239 31.823 -0.020 0.000 1.000 113 V HN 0.587 nan 8.190 nan 0.000 0.477 114 L N 3.463 124.687 121.223 0.002 0.000 2.130 114 L HA 0.267 4.607 4.340 0.001 0.000 0.200 114 L C 0.599 177.484 176.870 0.025 0.000 1.075 114 L CA 0.860 55.711 54.840 0.018 0.000 0.768 114 L CB 0.095 42.175 42.059 0.035 0.000 0.933 114 L HN 0.583 nan 8.230 nan 0.000 0.451 115 E N -1.145 119.073 120.200 0.031 0.000 2.383 115 E HA 0.413 4.764 4.350 0.001 0.000 0.275 115 E C -0.822 175.797 176.600 0.032 0.000 0.918 115 E CA -0.518 55.900 56.400 0.030 0.000 0.764 115 E CB 2.286 32.010 29.700 0.041 0.000 1.252 115 E HN 0.053 nan 8.360 nan 0.000 0.449 116 T N -2.005 112.562 114.554 0.022 0.000 2.901 116 T HA 0.859 5.209 4.350 0.001 0.000 0.293 116 T C -0.537 174.189 174.700 0.042 0.000 1.084 116 T CA -0.788 61.330 62.100 0.029 0.000 1.008 116 T CB 1.827 70.675 68.868 -0.032 0.000 1.170 116 T HN 0.283 nan 8.240 nan 0.000 0.509 117 S N -0.315 115.446 115.700 0.102 0.000 2.625 117 S HA 0.839 5.309 4.470 0.001 0.000 0.271 117 S C -1.153 173.610 174.600 0.272 0.000 1.161 117 S CA -0.274 58.004 58.200 0.130 0.000 0.820 117 S CB 1.584 64.820 63.200 0.060 0.000 1.137 117 S HN 1.488 nan 8.310 nan 0.000 0.470 118 T N -0.256 114.455 114.554 0.262 0.000 2.896 118 T HA 0.930 5.281 4.350 0.001 0.000 0.297 118 T C -0.608 174.301 174.700 0.349 0.000 1.108 118 T CA -0.337 61.994 62.100 0.385 0.000 1.004 118 T CB 1.389 70.444 68.868 0.311 0.000 1.159 118 T HN 1.303 nan 8.240 nan 0.000 0.499 119 A N 0.904 123.978 122.820 0.424 0.000 2.594 119 A HA 0.851 5.171 4.320 0.001 0.000 0.291 119 A C -1.251 176.501 177.584 0.280 0.000 1.105 119 A CA -0.872 51.338 52.037 0.288 0.000 0.694 119 A CB 1.771 20.927 19.000 0.259 0.000 1.291 119 A HN 0.995 nan 8.150 nan 0.000 0.410 120 E N 0.238 120.548 120.200 0.182 0.000 2.241 120 E HA 0.602 4.953 4.350 0.001 0.000 0.263 120 E C -1.952 174.723 176.600 0.125 0.000 0.882 120 E CA -0.416 56.091 56.400 0.178 0.000 0.769 120 E CB 1.954 31.722 29.700 0.114 0.000 1.185 120 E HN 0.464 nan 8.360 nan 0.000 0.415 121 V N 3.111 123.132 119.914 0.178 0.000 2.623 121 V HA 0.495 4.616 4.120 0.001 0.000 0.304 121 V C 0.640 176.806 176.094 0.121 0.000 1.054 121 V CA -0.069 62.289 62.300 0.097 0.000 0.882 121 V CB 1.718 33.537 31.823 -0.006 0.000 1.002 121 V HN 0.981 nan 8.190 nan 0.000 0.424 122 G N 3.225 112.060 108.800 0.058 0.000 2.283 122 G HA2 0.063 4.024 3.960 0.001 0.000 0.280 122 G HA3 0.063 4.024 3.960 0.001 0.000 0.280 122 G C 1.201 176.125 174.900 0.040 0.000 1.029 122 G CA 0.888 46.012 45.100 0.041 0.000 0.840 122 G HN 2.488 nan 8.290 nan 0.000 0.505 123 G N -1.729 107.098 108.800 0.044 0.000 2.162 123 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 123 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 123 G C 0.299 175.215 174.900 0.027 0.000 0.976 123 G CA 1.075 46.194 45.100 0.032 0.000 0.655 123 G HN 1.039 nan 8.290 nan 0.000 0.533 124 K N 0.639 121.072 120.400 0.056 0.000 2.292 124 K HA 0.559 4.880 4.320 0.001 0.000 0.257 124 K C -0.126 176.500 176.600 0.043 0.000 0.940 124 K CA -0.610 55.676 56.287 -0.002 0.000 0.811 124 K CB 1.834 34.298 32.500 -0.059 0.000 1.120 124 K HN 0.180 nan 8.250 nan 0.000 0.428 125 Q N 1.790 121.543 119.800 -0.079 0.000 2.261 125 Q HA 0.329 4.670 4.340 0.001 0.000 0.252 125 Q C -0.882 174.988 176.000 -0.216 0.000 0.915 125 Q CA -0.321 55.459 55.803 -0.039 0.000 0.915 125 Q CB 0.677 29.355 28.738 -0.099 0.000 1.204 125 Q HN 0.428 nan 8.270 nan 0.000 0.421 126 Y N 0.427 120.690 120.300 -0.063 0.000 2.409 126 Y HA 0.554 5.105 4.550 0.001 0.000 0.343 126 Y C -0.590 175.250 175.900 -0.099 0.000 0.973 126 Y CA -1.191 56.804 58.100 -0.176 0.000 1.064 126 Y CB 1.479 39.854 38.460 -0.142 0.000 1.207 126 Y HN 0.610 nan 8.280 nan 0.000 0.452 127 Y N 2.212 122.298 120.300 -0.357 0.000 2.387 127 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 127 Y C -1.034 174.552 175.900 -0.523 0.000 1.067 127 Y CA -2.094 55.824 58.100 -0.305 0.000 1.114 127 Y CB 1.197 39.482 38.460 -0.293 0.000 1.208 127 Y HN 0.485 nan 8.280 nan 0.000 0.458 128 Y N 2.810 123.207 120.300 0.162 0.000 2.406 128 Y HA 0.653 5.203 4.550 0.001 0.000 0.340 128 Y C -1.077 174.854 175.900 0.052 0.000 0.975 128 Y CA -0.971 57.190 58.100 0.101 0.000 1.056 128 Y CB 1.678 40.187 38.460 0.081 0.000 1.210 128 Y HN 0.292 nan 8.280 nan 0.000 0.448 129 L N 2.130 123.463 121.223 0.183 0.000 2.401 129 L HA 0.663 5.003 4.340 0.001 0.000 0.266 129 L C -0.333 176.594 176.870 0.096 0.000 0.991 129 L CA -0.566 54.338 54.840 0.106 0.000 0.818 129 L CB 2.432 44.532 42.059 0.068 0.000 1.321 129 L HN 0.583 nan 8.230 nan 0.000 0.413 130 S N 2.894 118.637 115.700 0.072 0.000 2.454 130 S HA 0.894 5.364 4.470 0.001 0.000 0.306 130 S C -0.803 173.806 174.600 0.015 0.000 1.100 130 S CA -0.355 57.881 58.200 0.059 0.000 1.087 130 S CB 0.531 63.784 63.200 0.088 0.000 1.019 130 S HN 0.436 nan 8.310 nan 0.000 0.480 131 I N 3.664 124.221 120.570 -0.021 0.000 2.647 131 I HA 0.513 4.684 4.170 0.001 0.000 0.295 131 I C -1.221 174.825 176.117 -0.118 0.000 1.078 131 I CA -0.878 60.387 61.300 -0.058 0.000 1.048 131 I CB 2.138 40.102 38.000 -0.061 0.000 1.239 131 I HN 0.518 nan 8.210 nan 0.000 0.421 132 L N 5.192 126.335 121.223 -0.133 0.000 2.305 132 L HA 0.685 5.026 4.340 0.001 0.000 0.284 132 L C -0.061 176.708 176.870 -0.169 0.000 1.013 132 L CA 0.185 54.895 54.840 -0.217 0.000 0.819 132 L CB 1.562 43.496 42.059 -0.210 0.000 1.227 132 L HN 0.783 nan 8.230 nan 0.000 0.417 133 T N 2.245 116.686 114.554 -0.188 0.000 2.888 133 T HA 0.753 5.103 4.350 0.001 0.000 0.284 133 T C -0.157 174.466 174.700 -0.129 0.000 1.017 133 T CA -0.887 61.135 62.100 -0.130 0.000 1.022 133 T CB 1.590 70.398 68.868 -0.100 0.000 1.013 133 T HN 0.633 nan 8.240 nan 0.000 0.465 134 R N 0.938 121.384 120.500 -0.090 0.000 2.686 134 R HA 0.637 4.978 4.340 0.001 0.000 0.283 134 R C 0.201 176.469 176.300 -0.052 0.000 0.978 134 R CA -0.869 55.187 56.100 -0.073 0.000 0.897 134 R CB 2.233 32.495 30.300 -0.062 0.000 1.192 134 R HN 0.965 nan 8.270 nan 0.000 0.457 142 G N -0.713 108.031 108.800 -0.093 0.000 2.502 142 G HA2 0.577 4.538 3.960 0.001 0.000 0.305 142 G HA3 0.577 4.538 3.960 0.001 0.000 0.305 142 G C -0.730 173.986 174.900 -0.306 0.000 1.190 142 G CA -0.477 44.497 45.100 -0.210 0.000 0.933 142 G HN 0.504 nan 8.290 nan 0.000 0.503 143 K N -0.093 120.109 120.400 -0.329 0.000 2.182 143 K HA 0.348 4.669 4.320 0.001 0.000 0.262 143 K C -1.169 175.125 176.600 -0.509 0.000 0.957 143 K CA -0.549 55.560 56.287 -0.298 0.000 0.842 143 K CB 1.253 33.676 32.500 -0.128 0.000 1.099 143 K HN 0.572 nan 8.250 nan 0.000 0.438 144 H N 1.971 120.822 119.070 -0.364 0.000 2.690 144 H HA 0.187 4.743 4.556 0.001 0.000 0.289 144 H C -0.602 174.519 175.328 -0.344 0.000 1.089 144 H CA -0.430 55.254 56.048 -0.607 0.000 1.299 144 H CB 0.692 29.534 29.762 -1.535 0.000 1.405 144 H HN 0.267 nan 8.280 nan 0.000 0.463 145 Q N 2.628 122.345 119.800 -0.138 0.000 2.342 145 Q HA 0.520 4.860 4.340 0.001 0.000 0.267 145 Q C -0.919 175.085 176.000 0.008 0.000 1.038 145 Q CA -0.974 54.807 55.803 -0.037 0.000 0.832 145 Q CB 3.175 31.887 28.738 -0.045 0.000 1.323 145 Q HN 0.476 nan 8.270 nan 0.000 0.448 146 L N 1.860 123.117 121.223 0.057 0.000 2.409 146 L HA 0.566 4.907 4.340 0.001 0.000 0.272 146 L C -1.452 175.456 176.870 0.063 0.000 0.980 146 L CA -0.902 53.990 54.840 0.087 0.000 0.826 146 L CB 2.014 44.160 42.059 0.145 0.000 1.268 146 L HN 0.404 nan 8.230 nan 0.000 0.407 147 V N 2.996 122.947 119.914 0.062 0.000 2.495 147 V HA 0.557 4.678 4.120 0.001 0.000 0.298 147 V C -0.148 175.974 176.094 0.046 0.000 1.031 147 V CA -0.373 61.942 62.300 0.024 0.000 0.871 147 V CB 2.031 33.865 31.823 0.019 0.000 0.988 147 V HN 0.757 nan 8.190 nan 0.000 0.432 148 T N 4.003 118.534 114.554 -0.039 0.000 2.829 148 T HA 0.823 5.173 4.350 0.001 0.000 0.280 148 T C -0.336 174.241 174.700 -0.205 0.000 0.999 148 T CA -0.335 61.690 62.100 -0.125 0.000 0.983 148 T CB 1.691 70.566 68.868 0.011 0.000 0.968 148 T HN 0.995 nan 8.240 nan 0.000 0.446 149 A N 2.118 124.785 122.820 -0.255 0.000 2.549 149 A HA 0.902 5.223 4.320 0.001 0.000 0.297 149 A C -0.425 176.921 177.584 -0.396 0.000 1.061 149 A CA -0.750 51.097 52.037 -0.317 0.000 0.690 149 A CB 2.259 20.961 19.000 -0.497 0.000 1.287 149 A HN 0.747 nan 8.150 nan 0.000 0.402 150 T N -0.145 114.223 114.554 -0.310 0.000 2.821 150 T HA 0.606 4.956 4.350 0.001 0.000 0.306 150 T C -1.822 172.791 174.700 -0.143 0.000 1.313 150 T CA -0.248 61.597 62.100 -0.424 0.000 1.012 150 T CB 1.491 69.860 68.868 -0.831 0.000 1.298 150 T HN 1.048 nan 8.240 nan 0.000 0.502 151 V N 3.540 123.363 119.914 -0.151 0.000 2.540 151 V HA 0.776 4.896 4.120 0.001 0.000 0.302 151 V C -0.479 175.632 176.094 0.028 0.000 1.035 151 V CA -0.740 61.578 62.300 0.031 0.000 0.873 151 V CB 1.760 33.590 31.823 0.011 0.000 0.992 151 V HN 0.933 nan 8.190 nan 0.000 0.428 152 N N 2.215 121.021 118.700 0.178 0.000 2.446 152 N HA 0.378 5.118 4.740 0.001 0.000 0.272 152 N C -0.662 174.960 175.510 0.187 0.000 1.127 152 N CA -0.299 52.827 53.050 0.127 0.000 0.896 152 N CB 1.728 40.242 38.487 0.045 0.000 1.658 152 N HN 0.670 nan 8.380 nan 0.000 0.483 153 D N 2.794 123.255 120.400 0.102 0.000 2.708 153 D HA -0.134 4.507 4.640 0.001 0.000 0.236 153 D C 0.685 177.037 176.300 0.086 0.000 1.146 153 D CA 2.491 56.546 54.000 0.092 0.000 0.662 153 D CB -1.243 39.625 40.800 0.113 0.000 1.059 153 D HN 1.133 nan 8.370 nan 0.000 0.428 154 G N -0.263 108.575 108.800 0.064 0.000 2.153 154 G HA2 -0.344 3.617 3.960 0.001 0.000 0.252 154 G HA3 -0.344 3.617 3.960 0.001 0.000 0.252 154 G C 0.238 175.159 174.900 0.035 0.000 0.994 154 G CA 0.746 45.871 45.100 0.041 0.000 0.698 154 G HN 0.634 nan 8.290 nan 0.000 0.521 155 K N -0.854 119.578 120.400 0.053 0.000 2.422 155 K HA 0.667 4.987 4.320 0.001 0.000 0.251 155 K C -0.815 175.768 176.600 -0.028 0.000 0.933 155 K CA -1.117 55.137 56.287 -0.055 0.000 0.798 155 K CB 2.377 34.744 32.500 -0.222 0.000 1.238 155 K HN 0.132 nan 8.250 nan 0.000 0.428 156 L N 3.177 124.357 121.223 -0.072 0.000 2.264 156 L HA 0.398 4.739 4.340 0.001 0.000 0.289 156 L C -1.635 175.153 176.870 -0.136 0.000 1.044 156 L CA -0.079 54.772 54.840 0.018 0.000 0.807 156 L CB 0.233 42.374 42.059 0.137 0.000 1.192 156 L HN 0.440 nan 8.230 nan 0.000 0.425 157 Y N 5.920 126.216 120.300 -0.006 0.000 2.331 157 Y HA 0.609 5.160 4.550 0.001 0.000 0.338 157 Y C -0.105 175.676 175.900 -0.199 0.000 0.976 157 Y CA -0.505 57.572 58.100 -0.038 0.000 1.137 157 Y CB 1.264 39.814 38.460 0.150 0.000 1.172 157 Y HN 0.425 nan 8.280 nan 0.000 0.478 158 I N 3.495 123.958 120.570 -0.178 0.000 2.466 158 I HA 0.351 4.521 4.170 0.001 0.000 0.289 158 I C -1.007 174.794 176.117 -0.527 0.000 1.026 158 I CA -0.710 60.421 61.300 -0.281 0.000 1.078 158 I CB 1.628 39.556 38.000 -0.120 0.000 1.249 158 I HN 0.586 nan 8.210 nan 0.000 0.429 159 C N 7.065 125.970 119.300 -0.659 0.000 2.345 159 C HA 0.578 5.039 4.460 0.001 0.000 0.323 159 C C -0.410 174.410 174.990 -0.283 0.000 1.276 159 C CA -0.450 58.217 59.018 -0.585 0.000 1.543 159 C CB 0.564 27.807 27.740 -0.829 0.000 2.211 159 C HN 0.894 nan 8.230 nan 0.000 0.493 160 K N 4.568 124.839 120.400 -0.216 0.000 2.471 160 K HA 0.759 5.080 4.320 0.001 0.000 0.252 160 K C -0.911 175.671 176.600 -0.031 0.000 0.938 160 K CA -0.187 56.022 56.287 -0.129 0.000 0.796 160 K CB 1.610 33.984 32.500 -0.209 0.000 1.161 160 K HN 0.870 nan 8.250 nan 0.000 0.425 161 A N 3.553 126.411 122.820 0.064 0.000 2.356 161 A HA 0.636 4.957 4.320 0.001 0.000 0.323 161 A C -1.425 176.259 177.584 0.168 0.000 1.119 161 A CA -0.680 51.463 52.037 0.176 0.000 0.790 161 A CB 1.388 20.543 19.000 0.259 0.000 1.273 161 A HN 0.821 nan 8.150 nan 0.000 0.452 162 Q N -0.207 119.720 119.800 0.213 0.000 2.482 162 Q HA 0.810 5.150 4.340 0.001 0.000 0.286 162 Q C -1.072 175.060 176.000 0.220 0.000 1.007 162 Q CA -0.874 55.024 55.803 0.159 0.000 0.801 162 Q CB 2.034 30.820 28.738 0.079 0.000 1.455 162 Q HN 1.682 nan 8.270 nan 0.000 0.398 163 A N 0.449 123.391 122.820 0.202 0.000 2.594 163 A HA 0.874 5.194 4.320 0.001 0.000 0.295 163 A C -0.437 177.290 177.584 0.238 0.000 1.071 163 A CA -0.215 51.974 52.037 0.253 0.000 0.685 163 A CB 1.623 20.868 19.000 0.408 0.000 1.285 163 A HN 0.941 nan 8.150 nan 0.000 0.405 164 G N -0.488 108.445 108.800 0.220 0.000 2.580 164 G HA2 0.421 4.381 3.960 0.001 0.000 0.278 164 G HA3 0.421 4.381 3.960 0.001 0.000 0.278 164 G C 0.021 175.123 174.900 0.336 0.000 1.212 164 G CA -0.010 45.224 45.100 0.224 0.000 0.939 164 G HN 0.601 nan 8.290 nan 0.000 0.513 165 D N -0.257 120.338 120.400 0.325 0.000 2.133 165 D HA -0.115 4.526 4.640 0.001 0.000 0.195 165 D C 2.267 178.769 176.300 0.336 0.000 0.997 165 D CA 1.097 55.317 54.000 0.367 0.000 0.840 165 D CB 0.085 41.046 40.800 0.269 0.000 0.947 165 D HN 0.451 nan 8.370 nan 0.000 0.452 166 K N -0.040 120.522 120.400 0.270 0.000 2.360 166 K HA -0.034 4.286 4.320 0.001 0.000 0.201 166 K C 1.391 178.240 176.600 0.415 0.000 1.046 166 K CA 0.690 57.133 56.287 0.261 0.000 0.945 166 K CB 0.159 32.767 32.500 0.180 0.000 0.750 166 K HN 0.018 nan 8.250 nan 0.000 0.464 167 R N -0.944 119.811 120.500 0.426 0.000 2.629 167 R HA 0.086 4.426 4.340 0.001 0.000 0.386 167 R C -0.621 175.841 176.300 0.271 0.000 1.071 167 R CA -0.293 56.059 56.100 0.420 0.000 1.104 167 R CB 0.517 31.016 30.300 0.331 0.000 1.370 167 R HN 0.180 nan 8.270 nan 0.000 0.574 168 W N 2.691 124.042 121.300 0.084 0.000 2.313 168 W HA 0.233 4.893 4.660 0.001 0.000 0.315 168 W C -1.598 174.934 176.519 0.021 0.000 0.917 168 W CA -0.512 56.751 57.345 -0.137 0.000 1.626 168 W CB 0.363 29.532 29.460 -0.486 0.000 1.574 168 W HN -0.088 nan 8.180 nan 0.000 0.395 169 F N 1.612 121.435 119.950 -0.212 0.000 2.662 169 F HA 0.491 5.018 4.527 0.001 0.000 0.312 169 F C -0.646 175.009 175.800 -0.242 0.000 1.113 169 F CA -1.849 56.037 58.000 -0.190 0.000 0.951 169 F CB 0.574 39.544 39.000 -0.049 0.000 1.344 169 F HN -0.104 nan 8.300 nan 0.000 0.462 170 K N 1.439 121.842 120.400 0.005 0.000 2.453 170 K HA 0.458 4.779 4.320 0.001 0.000 0.280 170 K C 0.797 177.381 176.600 -0.027 0.000 1.045 170 K CA 1.355 57.592 56.287 -0.084 0.000 1.059 170 K CB -0.012 32.473 32.500 -0.024 0.000 0.901 170 K HN 1.362 nan 8.250 nan 0.000 0.475 171 G N 2.434 111.118 108.800 -0.193 0.000 2.238 171 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 171 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 171 G C 0.656 175.361 174.900 -0.325 0.000 0.996 171 G CA 0.264 45.267 45.100 -0.161 0.000 0.632 171 G HN 0.912 nan 8.290 nan 0.000 0.503 172 A N -0.119 122.346 122.820 -0.593 0.000 2.358 172 A HA 0.543 4.864 4.320 0.001 0.000 0.223 172 A C 1.756 179.092 177.584 -0.415 0.000 1.218 172 A CA 1.409 53.134 52.037 -0.521 0.000 0.942 172 A CB -0.007 18.418 19.000 -0.959 0.000 1.005 172 A HN 0.293 nan 8.150 nan 0.000 0.514 173 K N 1.279 121.340 120.400 -0.565 0.000 2.209 173 K HA -0.185 4.135 4.320 0.001 0.000 0.204 173 K C 1.863 178.302 176.600 -0.268 0.000 1.048 173 K CA 1.621 57.569 56.287 -0.566 0.000 0.940 173 K CB -0.158 31.790 32.500 -0.920 0.000 0.729 173 K HN 0.693 nan 8.250 nan 0.000 0.451 174 K N 0.237 120.423 120.400 -0.357 0.000 2.211 174 K HA -0.135 4.186 4.320 0.001 0.000 0.204 174 K C 1.412 177.981 176.600 -0.052 0.000 1.047 174 K CA 1.388 57.527 56.287 -0.246 0.000 0.935 174 K CB -0.310 32.006 32.500 -0.307 0.000 0.728 174 K HN -0.017 nan 8.250 nan 0.000 0.452 175 F N 1.298 121.309 119.950 0.102 0.000 2.451 175 F HA -0.046 4.482 4.527 0.001 0.000 0.299 175 F C 2.056 177.944 175.800 0.145 0.000 1.101 175 F CA 0.337 58.355 58.000 0.029 0.000 1.436 175 F CB -0.247 38.684 39.000 -0.114 0.000 1.074 175 F HN -0.169 nan 8.300 nan 0.000 0.553 176 V N -0.764 119.373 119.914 0.371 0.000 2.521 176 V HA -0.084 4.036 4.120 0.001 0.000 0.239 176 V C 2.053 178.299 176.094 0.254 0.000 1.053 176 V CA 1.191 63.719 62.300 0.381 0.000 1.073 176 V CB -0.341 31.793 31.823 0.517 0.000 0.746 176 V HN 0.155 nan 8.190 nan 0.000 0.476 177 E N 0.653 120.963 120.200 0.185 0.000 2.046 177 E HA -0.209 4.142 4.350 0.001 0.000 0.190 177 E C 2.036 178.644 176.600 0.013 0.000 0.982 177 E CA 1.482 57.944 56.400 0.102 0.000 0.800 177 E CB -0.200 29.529 29.700 0.049 0.000 0.756 177 E HN 0.531 nan 8.360 nan 0.000 0.449 178 N N 0.383 119.042 118.700 -0.069 0.000 2.142 178 N HA -0.124 4.616 4.740 0.001 0.000 0.186 178 N C 1.701 177.095 175.510 -0.194 0.000 1.023 178 N CA 1.821 54.726 53.050 -0.241 0.000 0.852 178 N CB -0.178 37.970 38.487 -0.566 0.000 0.998 178 N HN -0.042 nan 8.380 nan 0.000 0.424 179 T N -0.044 114.486 114.554 -0.040 0.000 2.597 179 T HA -0.207 4.143 4.350 0.001 0.000 0.267 179 T C 1.809 176.570 174.700 0.101 0.000 1.053 179 T CA 1.990 64.132 62.100 0.071 0.000 1.165 179 T CB -0.850 68.128 68.868 0.182 0.000 0.863 179 T HN 0.460 nan 8.240 nan 0.000 0.427 180 A N 1.463 124.360 122.820 0.129 0.000 1.898 180 A HA -0.085 4.236 4.320 0.001 0.000 0.216 180 A C 2.598 180.309 177.584 0.212 0.000 1.181 180 A CA 2.185 54.315 52.037 0.156 0.000 0.620 180 A CB -1.169 17.920 19.000 0.149 0.000 0.819 180 A HN 0.652 nan 8.150 nan 0.000 0.442 181 T N -1.623 113.023 114.554 0.153 0.000 3.035 181 T HA -0.080 4.270 4.350 0.001 0.000 0.268 181 T C 1.809 176.576 174.700 0.110 0.000 1.109 181 T CA 1.554 63.749 62.100 0.159 0.000 1.119 181 T CB -0.593 68.246 68.868 -0.049 0.000 0.900 181 T HN 0.640 nan 8.240 nan 0.000 0.503 182 S N 0.423 116.156 115.700 0.055 0.000 2.515 182 S HA 0.117 4.587 4.470 0.001 0.000 0.231 182 S C 0.422 175.072 174.600 0.083 0.000 0.987 182 S CA -0.683 57.519 58.200 0.003 0.000 0.936 182 S CB -1.059 62.095 63.200 -0.077 0.000 0.766 182 S HN 0.518 nan 8.310 nan 0.000 0.528 183 F N 3.082 123.067 119.950 0.058 0.000 2.578 183 F HA 0.470 4.998 4.527 0.001 0.000 0.381 183 F C 0.283 176.146 175.800 0.105 0.000 1.069 183 F CA 0.205 58.264 58.000 0.099 0.000 1.231 183 F CB 0.487 39.544 39.000 0.096 0.000 1.086 183 F HN 0.155 nan 8.300 nan 0.000 0.564 184 S N 6.105 121.466 115.700 -0.566 0.000 2.546 184 S HA 0.589 5.059 4.470 0.001 0.000 0.274 184 S C -0.868 173.482 174.600 -0.417 0.000 1.121 184 S CA -0.918 57.088 58.200 -0.323 0.000 0.887 184 S CB 0.818 63.897 63.200 -0.202 0.000 1.094 184 S HN 0.652 nan 8.310 nan 0.000 0.474 185 L N 3.045 124.169 121.223 -0.165 0.000 2.461 185 L HA 0.599 4.939 4.340 0.001 0.000 0.272 185 L C 0.636 177.429 176.870 -0.129 0.000 1.197 185 L CA 0.036 54.751 54.840 -0.209 0.000 0.836 185 L CB 0.535 42.485 42.059 -0.182 0.000 1.105 185 L HN 0.818 nan 8.230 nan 0.000 0.477 186 A N 0.000 122.752 122.820 -0.113 0.000 2.254 186 A HA 0.000 4.320 4.320 0.001 0.000 0.244 186 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 186 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 186 A HN 0.000 nan 8.150 nan 0.000 0.486