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 6hbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI VLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.300 63.200 0.167 0.000 0.593 3 V N 1.087 120.918 119.914 -0.140 0.000 2.720 3 V HA -0.086 4.036 4.120 0.004 0.000 0.256 3 V C 1.573 177.449 176.094 -0.364 0.000 1.082 3 V CA 1.670 63.789 62.300 -0.302 0.000 1.101 3 V CB -1.167 30.411 31.823 -0.409 0.000 0.693 3 V HN 0.829 nan 8.190 nan 0.000 0.479 4 Y N 0.228 120.494 120.300 -0.057 0.000 2.200 4 Y HA -0.116 4.435 4.550 0.002 0.000 0.290 4 Y C 2.521 178.389 175.900 -0.054 0.000 1.137 4 Y CA 1.688 59.756 58.100 -0.053 0.000 1.163 4 Y CB -0.569 37.867 38.460 -0.041 0.000 0.988 4 Y HN 0.292 nan 8.280 nan 0.000 0.518 5 D N -0.061 120.399 120.400 0.100 0.000 2.117 5 D HA -0.138 4.504 4.640 0.004 0.000 0.198 5 D C 2.276 178.564 176.300 -0.020 0.000 0.982 5 D CA 1.397 55.417 54.000 0.033 0.000 0.828 5 D CB -0.483 40.335 40.800 0.030 0.000 0.967 5 D HN 0.335 nan 8.370 nan 0.000 0.464 6 A N 1.167 123.955 122.820 -0.053 0.000 1.902 6 A HA -0.047 4.276 4.320 0.004 0.000 0.217 6 A C 2.329 179.849 177.584 -0.107 0.000 1.181 6 A CA 2.144 54.130 52.037 -0.085 0.000 0.623 6 A CB -0.711 18.221 19.000 -0.113 0.000 0.818 6 A HN 0.227 nan 8.150 nan 0.000 0.443 7 A N -0.106 122.638 122.820 -0.127 0.000 1.940 7 A HA 0.127 4.449 4.320 0.004 0.000 0.219 7 A C 2.402 179.931 177.584 -0.092 0.000 1.176 7 A CA 2.006 53.962 52.037 -0.134 0.000 0.631 7 A CB -0.902 18.012 19.000 -0.143 0.000 0.814 7 A HN 1.123 nan 8.150 nan 0.000 0.446 8 A N -1.120 121.666 122.820 -0.056 0.000 2.121 8 A HA -0.096 4.226 4.320 0.004 0.000 0.218 8 A C 1.878 179.431 177.584 -0.052 0.000 1.154 8 A CA 1.298 53.309 52.037 -0.042 0.000 0.679 8 A CB -0.307 18.682 19.000 -0.018 0.000 0.795 8 A HN 0.505 nan 8.150 nan 0.000 0.458 9 Q N -0.281 119.482 119.800 -0.063 0.000 2.436 9 Q HA 0.072 4.414 4.340 0.004 0.000 0.209 9 Q C 0.221 176.173 176.000 -0.079 0.000 0.965 9 Q CA 0.446 56.211 55.803 -0.063 0.000 0.910 9 Q CB -0.377 28.323 28.738 -0.064 0.000 0.980 9 Q HN 0.642 nan 8.270 nan 0.000 0.491 10 L N 3.012 124.178 121.223 -0.096 0.000 2.404 10 L HA 0.104 4.446 4.340 0.004 0.000 0.277 10 L C 0.684 177.499 176.870 -0.092 0.000 1.184 10 L CA -0.392 54.380 54.840 -0.114 0.000 1.013 10 L CB -0.378 41.595 42.059 -0.142 0.000 1.318 10 L HN 0.022 nan 8.230 nan 0.000 0.435 11 T N -1.604 112.901 114.554 -0.081 0.000 2.754 11 T HA 0.340 4.692 4.350 0.004 0.000 0.286 11 T C 1.502 176.161 174.700 -0.069 0.000 0.997 11 T CA -0.100 61.961 62.100 -0.066 0.000 0.982 11 T CB 1.633 70.467 68.868 -0.056 0.000 1.027 11 T HN 0.432 nan 8.240 nan 0.000 0.529 12 A N 0.713 123.500 122.820 -0.054 0.000 1.903 12 A HA -0.175 4.148 4.320 0.004 0.000 0.219 12 A C 2.088 179.639 177.584 -0.054 0.000 1.191 12 A CA 2.045 54.053 52.037 -0.048 0.000 0.638 12 A CB -1.086 17.894 19.000 -0.034 0.000 0.823 12 A HN 0.935 nan 8.150 nan 0.000 0.451 13 D N -0.703 119.663 120.400 -0.057 0.000 2.194 13 D HA -0.030 4.613 4.640 0.004 0.000 0.204 13 D C 2.084 178.327 176.300 -0.094 0.000 0.964 13 D CA 1.165 55.126 54.000 -0.065 0.000 0.846 13 D CB -0.137 40.626 40.800 -0.062 0.000 0.962 13 D HN 0.249 nan 8.370 nan 0.000 0.490 14 V N 1.654 121.504 119.914 -0.106 0.000 2.343 14 V HA -0.230 3.892 4.120 0.004 0.000 0.247 14 V C 2.399 178.397 176.094 -0.161 0.000 1.051 14 V CA 1.486 63.701 62.300 -0.141 0.000 1.036 14 V CB -0.312 31.428 31.823 -0.138 0.000 0.654 14 V HN 0.146 nan 8.190 nan 0.000 0.451 15 K N 0.092 120.411 120.400 -0.134 0.000 2.063 15 K HA -0.254 4.068 4.320 0.004 0.000 0.208 15 K C 2.259 178.803 176.600 -0.095 0.000 1.048 15 K CA 1.624 57.832 56.287 -0.133 0.000 0.928 15 K CB -0.229 32.211 32.500 -0.100 0.000 0.713 15 K HN 0.218 nan 8.250 nan 0.000 0.442 16 K N 1.700 122.064 120.400 -0.059 0.000 2.057 16 K HA -0.143 4.179 4.320 0.004 0.000 0.207 16 K C 1.450 178.061 176.600 0.019 0.000 1.049 16 K CA 1.777 58.057 56.287 -0.012 0.000 0.931 16 K CB -0.227 32.271 32.500 -0.004 0.000 0.714 16 K HN 0.025 nan 8.250 nan 0.000 0.440 17 D N 0.203 120.585 120.400 -0.029 0.000 2.178 17 D HA -0.110 4.532 4.640 0.004 0.000 0.202 17 D C 1.904 178.270 176.300 0.110 0.000 0.974 17 D CA 0.886 54.896 54.000 0.017 0.000 0.841 17 D CB -0.039 40.611 40.800 -0.250 0.000 0.953 17 D HN 0.206 nan 8.370 nan 0.000 0.478 18 L N 0.342 121.507 121.223 -0.097 0.000 2.017 18 L HA -0.123 4.220 4.340 0.004 0.000 0.208 18 L C 2.632 179.512 176.870 0.015 0.000 1.073 18 L CA 1.118 55.804 54.840 -0.257 0.000 0.745 18 L CB -0.213 41.529 42.059 -0.528 0.000 0.894 18 L HN -0.056 nan 8.230 nan 0.000 0.432 19 R N -0.149 120.370 120.500 0.033 0.000 2.075 19 R HA -0.146 4.196 4.340 0.004 0.000 0.232 19 R C 1.920 178.328 176.300 0.180 0.000 1.126 19 R CA 1.489 57.664 56.100 0.126 0.000 0.963 19 R CB -0.367 29.978 30.300 0.075 0.000 0.858 19 R HN 0.387 nan 8.270 nan 0.000 0.435 20 D N 0.163 120.666 120.400 0.170 0.000 2.144 20 D HA -0.111 4.531 4.640 0.004 0.000 0.199 20 D C 2.025 178.361 176.300 0.060 0.000 0.984 20 D CA 1.787 55.897 54.000 0.183 0.000 0.834 20 D CB -0.128 40.848 40.800 0.293 0.000 0.955 20 D HN 0.229 nan 8.370 nan 0.000 0.465 21 S N -0.411 115.248 115.700 -0.068 0.000 2.395 21 S HA -0.121 4.351 4.470 0.004 0.000 0.225 21 S C 2.014 176.525 174.600 -0.149 0.000 1.027 21 S CA 0.131 57.940 58.200 -0.652 0.000 0.965 21 S CB -0.880 62.008 63.200 -0.519 0.000 0.812 21 S HN 0.477 nan 8.310 nan 0.000 0.482 22 W N 2.879 124.212 121.300 0.054 0.000 2.374 22 W HA -0.070 4.593 4.660 0.004 0.000 0.288 22 W C 2.128 178.653 176.519 0.010 0.000 1.218 22 W CA 1.488 58.897 57.345 0.105 0.000 1.245 22 W CB -0.176 29.399 29.460 0.191 0.000 1.126 22 W HN 0.368 nan 8.180 nan 0.000 0.545 23 K N 0.233 120.634 120.400 0.002 0.000 2.074 23 K HA -0.235 4.087 4.320 0.004 0.000 0.209 23 K C 1.681 178.180 176.600 -0.169 0.000 1.048 23 K CA 2.120 58.362 56.287 -0.076 0.000 0.926 23 K CB -0.294 32.227 32.500 0.035 0.000 0.713 23 K HN 0.057 nan 8.250 nan 0.000 0.444 24 V N 1.009 120.845 119.914 -0.130 0.000 2.341 24 V HA -0.176 3.947 4.120 0.004 0.000 0.240 24 V C 2.278 178.222 176.094 -0.250 0.000 1.035 24 V CA 0.990 63.233 62.300 -0.096 0.000 1.033 24 V CB -0.254 31.658 31.823 0.149 0.000 0.678 24 V HN 0.273 nan 8.190 nan 0.000 0.464 25 I N 1.549 121.913 120.570 -0.344 0.000 2.208 25 I HA -0.163 4.010 4.170 0.004 0.000 0.245 25 I C 2.498 178.172 176.117 -0.739 0.000 1.097 25 I CA 2.138 63.172 61.300 -0.442 0.000 1.363 25 I CB -1.781 35.985 38.000 -0.390 0.000 1.051 25 I HN 0.431 nan 8.210 nan 0.000 0.413 26 G N 0.341 108.355 108.800 -1.310 0.000 2.679 26 G HA2 -0.140 3.822 3.960 0.004 0.000 0.212 26 G HA3 -0.140 3.822 3.960 0.004 0.000 0.212 26 G C 1.691 176.160 174.900 -0.717 0.000 1.137 26 G CA 0.853 45.001 45.100 -1.586 0.000 0.787 26 G HN 0.538 nan 8.290 nan 0.000 0.534 27 S N -0.593 114.814 115.700 -0.489 0.000 2.453 27 S HA -0.044 4.429 4.470 0.004 0.000 0.231 27 S C 0.744 175.214 174.600 -0.216 0.000 1.005 27 S CA 0.965 58.999 58.200 -0.277 0.000 0.949 27 S CB 0.198 63.282 63.200 -0.194 0.000 0.774 27 S HN 0.189 nan 8.310 nan 0.000 0.510 28 D N 0.501 120.759 120.400 -0.238 0.000 2.378 28 D HA 0.367 5.009 4.640 0.004 0.000 0.265 28 D C 0.522 176.713 176.300 -0.181 0.000 1.229 28 D CA -0.456 53.446 54.000 -0.164 0.000 0.914 28 D CB 0.891 41.616 40.800 -0.124 0.000 1.140 28 D HN 0.077 nan 8.370 nan 0.000 0.516 29 K N 1.501 121.794 120.400 -0.177 0.000 2.057 29 K HA -0.133 4.189 4.320 0.004 0.000 0.207 29 K C 1.697 178.249 176.600 -0.080 0.000 1.049 29 K CA 0.805 56.995 56.287 -0.161 0.000 0.931 29 K CB 0.371 32.755 32.500 -0.193 0.000 0.714 29 K HN 0.225 nan 8.250 nan 0.000 0.440 30 K N 0.482 120.856 120.400 -0.043 0.000 2.025 30 K HA -0.109 4.213 4.320 0.004 0.000 0.207 30 K C 2.197 178.778 176.600 -0.032 0.000 1.049 30 K CA 1.510 57.788 56.287 -0.015 0.000 0.933 30 K CB -0.241 32.261 32.500 0.003 0.000 0.714 30 K HN 0.191 nan 8.250 nan 0.000 0.438 31 G N 0.554 109.324 108.800 -0.049 0.000 2.421 31 G HA2 -0.262 3.701 3.960 0.004 0.000 0.216 31 G HA3 -0.262 3.701 3.960 0.004 0.000 0.216 31 G C 1.113 175.972 174.900 -0.068 0.000 1.171 31 G CA 1.148 46.216 45.100 -0.053 0.000 0.775 31 G HN 0.412 nan 8.290 nan 0.000 0.543 32 N N 0.290 118.933 118.700 -0.096 0.000 2.270 32 N HA 0.022 4.764 4.740 0.004 0.000 0.181 32 N C 2.341 177.793 175.510 -0.097 0.000 1.016 32 N CA 0.603 53.586 53.050 -0.112 0.000 0.870 32 N CB -0.111 38.278 38.487 -0.163 0.000 0.979 32 N HN 0.324 nan 8.380 nan 0.000 0.431 33 G N 0.687 109.440 108.800 -0.079 0.000 2.421 33 G HA2 -0.188 3.775 3.960 0.004 0.000 0.216 33 G HA3 -0.188 3.775 3.960 0.004 0.000 0.216 33 G C 1.557 176.423 174.900 -0.057 0.000 1.171 33 G CA 0.519 45.582 45.100 -0.062 0.000 0.775 33 G HN 0.103 nan 8.290 nan 0.000 0.543 34 V N 1.513 121.405 119.914 -0.038 0.000 2.343 34 V HA -0.114 4.008 4.120 0.004 0.000 0.247 34 V C 3.320 179.386 176.094 -0.047 0.000 1.051 34 V CA 1.978 64.264 62.300 -0.023 0.000 1.036 34 V CB -0.727 31.093 31.823 -0.004 0.000 0.654 34 V HN 0.475 nan 8.190 nan 0.000 0.451 35 A N -0.464 122.322 122.820 -0.057 0.000 1.902 35 A HA -0.197 4.125 4.320 0.004 0.000 0.217 35 A C 2.157 179.686 177.584 -0.092 0.000 1.181 35 A CA 1.958 53.956 52.037 -0.064 0.000 0.623 35 A CB -0.554 18.406 19.000 -0.066 0.000 0.818 35 A HN 0.433 nan 8.150 nan 0.000 0.443 36 L N -0.975 120.181 121.223 -0.112 0.000 2.017 36 L HA -0.172 4.171 4.340 0.004 0.000 0.208 36 L C 2.525 179.270 176.870 -0.208 0.000 1.073 36 L CA 1.881 56.635 54.840 -0.144 0.000 0.745 36 L CB -0.390 41.587 42.059 -0.137 0.000 0.894 36 L HN 0.292 nan 8.230 nan 0.000 0.432 37 M N -1.102 118.359 119.600 -0.231 0.000 2.132 37 M HA -0.120 4.362 4.480 0.004 0.000 0.263 37 M C 2.327 178.352 176.300 -0.459 0.000 1.065 37 M CA 2.070 57.105 55.300 -0.442 0.000 1.122 37 M CB -1.802 30.614 32.600 -0.307 0.000 1.365 37 M HN 0.502 nan 8.290 nan 0.000 0.411 38 T N -2.677 111.783 114.554 -0.157 0.000 2.821 38 T HA -0.082 4.270 4.350 0.004 0.000 0.267 38 T C 1.768 176.443 174.700 -0.042 0.000 1.046 38 T CA 1.848 63.940 62.100 -0.014 0.000 1.139 38 T CB -0.914 67.966 68.868 0.020 0.000 0.871 38 T HN 0.280 nan 8.240 nan 0.000 0.454 39 T N 2.142 116.640 114.554 -0.094 0.000 2.867 39 T HA 0.085 4.437 4.350 0.004 0.000 0.268 39 T C 1.765 176.410 174.700 -0.090 0.000 1.057 39 T CA 0.916 62.974 62.100 -0.071 0.000 1.136 39 T CB -0.446 68.376 68.868 -0.077 0.000 0.874 39 T HN 0.206 nan 8.240 nan 0.000 0.466 40 L N 0.630 121.730 121.223 -0.206 0.000 2.017 40 L HA 0.034 4.376 4.340 0.004 0.000 0.208 40 L C 1.832 178.649 176.870 -0.087 0.000 1.073 40 L CA 1.816 56.521 54.840 -0.226 0.000 0.745 40 L CB -0.840 40.949 42.059 -0.450 0.000 0.894 40 L HN 0.126 nan 8.230 nan 0.000 0.432 41 F N -0.103 119.812 119.950 -0.057 0.000 2.293 41 F HA -0.013 4.516 4.527 0.003 0.000 0.300 41 F C 2.466 178.256 175.800 -0.017 0.000 1.086 41 F CA 0.685 58.661 58.000 -0.040 0.000 1.375 41 F CB -1.584 37.372 39.000 -0.073 0.000 1.045 41 F HN 0.214 nan 8.300 nan 0.000 0.516 42 A N -0.090 122.822 122.820 0.153 0.000 1.874 42 A HA -0.103 4.219 4.320 0.004 0.000 0.214 42 A C 1.982 179.605 177.584 0.065 0.000 1.189 42 A CA 1.701 53.790 52.037 0.087 0.000 0.615 42 A CB -0.658 18.372 19.000 0.050 0.000 0.830 42 A HN 0.205 nan 8.150 nan 0.000 0.443 43 D N -0.146 120.282 120.400 0.047 0.000 2.194 43 D HA -0.018 4.625 4.640 0.004 0.000 0.204 43 D C -0.093 176.240 176.300 0.056 0.000 0.964 43 D CA 0.913 54.936 54.000 0.038 0.000 0.846 43 D CB -0.260 40.550 40.800 0.017 0.000 0.962 43 D HN 0.494 nan 8.370 nan 0.000 0.490 44 N N 0.968 119.717 118.700 0.081 0.000 2.844 44 N HA 0.084 4.826 4.740 0.004 0.000 0.268 44 N C 0.867 176.471 175.510 0.156 0.000 1.574 44 N CA -0.192 52.922 53.050 0.106 0.000 0.838 44 N CB 1.299 39.847 38.487 0.103 0.000 1.177 44 N HN -0.175 nan 8.380 nan 0.000 0.495 45 Q N 1.003 120.877 119.800 0.123 0.000 2.133 45 Q HA -0.251 4.092 4.340 0.004 0.000 0.208 45 Q C 1.761 177.833 176.000 0.119 0.000 0.991 45 Q CA 1.476 57.347 55.803 0.114 0.000 0.867 45 Q CB 0.042 28.818 28.738 0.063 0.000 0.911 45 Q HN 0.707 nan 8.270 nan 0.000 0.417 46 E N 0.229 120.496 120.200 0.112 0.000 2.209 46 E HA -0.171 4.181 4.350 0.004 0.000 0.196 46 E C 1.598 178.295 176.600 0.162 0.000 0.993 46 E CA 1.820 58.280 56.400 0.100 0.000 0.819 46 E CB -0.771 28.983 29.700 0.090 0.000 0.745 46 E HN 0.444 nan 8.360 nan 0.000 0.477 47 T N -0.799 113.932 114.554 0.295 0.000 3.072 47 T HA 0.073 4.425 4.350 0.004 0.000 0.266 47 T C 2.119 177.174 174.700 0.592 0.000 1.127 47 T CA 0.568 62.977 62.100 0.515 0.000 1.107 47 T CB -0.526 68.671 68.868 0.548 0.000 0.910 47 T HN 0.169 nan 8.240 nan 0.000 0.513 48 I N 1.757 122.520 120.570 0.322 0.000 2.423 48 I HA -0.052 4.120 4.170 0.004 0.000 0.254 48 I C 2.930 179.112 176.117 0.109 0.000 1.151 48 I CA 1.153 62.488 61.300 0.058 0.000 1.421 48 I CB -0.842 37.029 38.000 -0.216 0.000 1.079 48 I HN 0.427 nan 8.210 nan 0.000 0.431 49 G N 0.300 109.122 108.800 0.037 0.000 2.450 49 G HA2 -0.270 3.692 3.960 0.004 0.000 0.220 49 G HA3 -0.270 3.692 3.960 0.004 0.000 0.220 49 G C 1.384 176.227 174.900 -0.095 0.000 1.130 49 G CA 0.654 45.702 45.100 -0.087 0.000 0.760 49 G HN 0.334 nan 8.290 nan 0.000 0.557 50 Y N -0.739 119.585 120.300 0.040 0.000 2.439 50 Y HA 0.194 4.746 4.550 0.004 0.000 0.292 50 Y C 1.220 176.942 175.900 -0.297 0.000 1.130 50 Y CA 0.231 58.234 58.100 -0.162 0.000 1.254 50 Y CB -0.041 38.235 38.460 -0.307 0.000 1.000 50 Y HN 0.177 nan 8.280 nan 0.000 0.554 51 F N -0.418 119.617 119.950 0.142 0.000 2.925 51 F HA 0.238 4.768 4.527 0.004 0.000 0.302 51 F C 1.365 177.142 175.800 -0.038 0.000 1.189 51 F CA -0.567 57.462 58.000 0.048 0.000 1.346 51 F CB -0.126 38.933 39.000 0.098 0.000 0.954 51 F HN -0.166 nan 8.300 nan 0.000 0.506 52 K N 0.307 120.753 120.400 0.076 0.000 2.113 52 K HA -0.211 4.112 4.320 0.004 0.000 0.208 52 K C 2.274 178.888 176.600 0.023 0.000 1.047 52 K CA 1.174 57.472 56.287 0.019 0.000 0.928 52 K CB -0.054 32.440 32.500 -0.009 0.000 0.716 52 K HN 0.260 nan 8.250 nan 0.000 0.446 53 R N 0.650 121.172 120.500 0.037 0.000 2.148 53 R HA -0.101 4.241 4.340 0.004 0.000 0.227 53 R C 1.702 178.033 176.300 0.052 0.000 1.103 53 R CA 0.857 56.978 56.100 0.036 0.000 0.983 53 R CB -0.015 30.304 30.300 0.033 0.000 0.874 53 R HN 0.055 nan 8.270 nan 0.000 0.451 54 L N -0.202 121.069 121.223 0.081 0.000 2.291 54 L HA 0.077 4.419 4.340 0.004 0.000 0.214 54 L C 1.517 178.403 176.870 0.027 0.000 1.120 54 L CA 1.615 56.500 54.840 0.074 0.000 0.799 54 L CB -0.566 41.557 42.059 0.107 0.000 0.925 54 L HN 0.501 nan 8.230 nan 0.000 0.446 55 G N -0.865 107.936 108.800 0.002 0.000 2.498 55 G HA2 -0.329 3.633 3.960 0.004 0.000 0.251 55 G HA3 -0.329 3.633 3.960 0.004 0.000 0.251 55 G C -0.119 174.753 174.900 -0.047 0.000 1.170 55 G CA 0.014 45.104 45.100 -0.017 0.000 0.944 55 G HN 0.171 nan 8.290 nan 0.000 0.567 56 D N 1.136 121.514 120.400 -0.037 0.000 2.455 56 D HA 0.389 5.031 4.640 0.004 0.000 0.234 56 D C 1.796 178.064 176.300 -0.052 0.000 1.224 56 D CA 0.497 54.467 54.000 -0.050 0.000 0.999 56 D CB 0.641 41.423 40.800 -0.029 0.000 1.072 56 D HN 0.340 nan 8.370 nan 0.000 0.514 57 V N 2.935 122.783 119.914 -0.109 0.000 2.546 57 V HA -0.286 3.836 4.120 0.004 0.000 0.254 57 V C 2.335 178.409 176.094 -0.033 0.000 1.076 57 V CA 2.281 64.509 62.300 -0.120 0.000 1.087 57 V CB -0.396 31.176 31.823 -0.417 0.000 0.674 57 V HN 0.633 nan 8.190 nan 0.000 0.470 58 S N -1.047 114.629 115.700 -0.040 0.000 2.507 58 S HA -0.187 4.285 4.470 0.004 0.000 0.235 58 S C 1.692 176.296 174.600 0.007 0.000 0.988 58 S CA 0.656 58.853 58.200 -0.006 0.000 0.944 58 S CB -0.281 62.909 63.200 -0.016 0.000 0.762 58 S HN 0.582 nan 8.310 nan 0.000 0.526 59 Q N 1.342 121.145 119.800 0.005 0.000 2.364 59 Q HA 0.189 4.531 4.340 0.004 0.000 0.207 59 Q C 1.832 177.844 176.000 0.021 0.000 0.970 59 Q CA 0.814 56.623 55.803 0.010 0.000 0.888 59 Q CB -1.266 27.477 28.738 0.008 0.000 0.951 59 Q HN 0.692 nan 8.270 nan 0.000 0.469 60 G N 1.297 110.117 108.800 0.034 0.000 2.622 60 G HA2 -0.463 3.499 3.960 0.004 0.000 0.307 60 G HA3 -0.463 3.499 3.960 0.004 0.000 0.307 60 G C 0.886 175.808 174.900 0.037 0.000 1.226 60 G CA 0.732 45.857 45.100 0.041 0.000 0.997 60 G HN 0.361 nan 8.290 nan 0.000 0.551 61 M N 1.391 121.006 119.600 0.026 0.000 2.260 61 M HA 0.130 4.612 4.480 0.004 0.000 0.261 61 M C 2.683 178.997 176.300 0.024 0.000 1.066 61 M CA 2.828 58.142 55.300 0.023 0.000 1.082 61 M CB -0.702 31.906 32.600 0.013 0.000 1.388 61 M HN 1.251 nan 8.290 nan 0.000 0.419 62 A N -0.481 122.352 122.820 0.021 0.000 2.167 62 A HA -0.009 4.314 4.320 0.004 0.000 0.214 62 A C 1.110 178.707 177.584 0.022 0.000 1.151 62 A CA 0.499 52.547 52.037 0.018 0.000 0.735 62 A CB -0.806 18.201 19.000 0.013 0.000 0.802 62 A HN 0.562 nan 8.150 nan 0.000 0.467 63 N N 0.729 119.447 118.700 0.029 0.000 2.414 63 N HA 0.067 4.809 4.740 0.004 0.000 0.256 63 N C -0.501 175.036 175.510 0.044 0.000 1.029 63 N CA -0.223 52.846 53.050 0.033 0.000 0.948 63 N CB 0.806 39.315 38.487 0.036 0.000 1.102 63 N HN 0.098 nan 8.380 nan 0.000 0.496 64 D N 3.429 123.853 120.400 0.041 0.000 2.144 64 D HA -0.132 4.511 4.640 0.004 0.000 0.199 64 D C 1.147 177.486 176.300 0.065 0.000 0.984 64 D CA 1.423 55.451 54.000 0.047 0.000 0.834 64 D CB 0.437 41.260 40.800 0.038 0.000 0.955 64 D HN 0.616 nan 8.370 nan 0.000 0.465 65 K N -0.036 120.406 120.400 0.070 0.000 2.062 65 K HA -0.065 4.257 4.320 0.004 0.000 0.205 65 K C 2.039 178.721 176.600 0.137 0.000 1.051 65 K CA 0.245 56.589 56.287 0.095 0.000 0.941 65 K CB -0.113 32.437 32.500 0.083 0.000 0.719 65 K HN 0.018 nan 8.250 nan 0.000 0.440 66 L N 1.659 122.956 121.223 0.123 0.000 2.046 66 L HA -0.133 4.209 4.340 0.004 0.000 0.208 66 L C 2.320 179.284 176.870 0.157 0.000 1.077 66 L CA 1.637 56.571 54.840 0.157 0.000 0.747 66 L CB -0.387 41.747 42.059 0.124 0.000 0.896 66 L HN 0.022 nan 8.230 nan 0.000 0.432 67 R N -0.751 119.812 120.500 0.106 0.000 2.081 67 R HA -0.130 4.212 4.340 0.004 0.000 0.235 67 R C 2.172 178.528 176.300 0.094 0.000 1.131 67 R CA 1.379 57.529 56.100 0.084 0.000 0.960 67 R CB -0.753 29.582 30.300 0.059 0.000 0.856 67 R HN 0.567 nan 8.270 nan 0.000 0.436 68 G N -0.592 108.272 108.800 0.106 0.000 2.421 68 G HA2 -0.352 3.610 3.960 0.004 0.000 0.216 68 G HA3 -0.352 3.610 3.960 0.004 0.000 0.216 68 G C 1.234 176.210 174.900 0.127 0.000 1.171 68 G CA 1.330 46.493 45.100 0.105 0.000 0.775 68 G HN 0.509 nan 8.290 nan 0.000 0.543 69 H N 1.037 120.169 119.070 0.103 0.000 2.321 69 H HA -0.040 4.518 4.556 0.003 0.000 0.300 69 H C 2.770 178.169 175.328 0.119 0.000 1.087 69 H CA 2.099 58.225 56.048 0.131 0.000 1.319 69 H CB -0.192 29.673 29.762 0.171 0.000 1.379 69 H HN 0.284 nan 8.280 nan 0.000 0.501 70 S N -0.014 115.698 115.700 0.019 0.000 2.370 70 S HA -0.140 4.332 4.470 0.004 0.000 0.226 70 S C 2.306 176.892 174.600 -0.022 0.000 1.033 70 S CA 1.476 59.658 58.200 -0.030 0.000 1.011 70 S CB -0.262 62.959 63.200 0.035 0.000 0.852 70 S HN 0.411 nan 8.310 nan 0.000 0.457 71 I N 0.943 121.537 120.570 0.041 0.000 2.202 71 I HA -0.127 4.046 4.170 0.004 0.000 0.242 71 I C 2.209 178.440 176.117 0.191 0.000 1.091 71 I CA 0.883 62.252 61.300 0.115 0.000 1.368 71 I CB -0.495 37.592 38.000 0.144 0.000 1.058 71 I HN 0.138 nan 8.210 nan 0.000 0.410 72 V N 1.126 121.109 119.914 0.116 0.000 2.407 72 V HA -0.290 3.832 4.120 0.004 0.000 0.248 72 V C 2.412 178.564 176.094 0.096 0.000 1.055 72 V CA 1.804 64.180 62.300 0.128 0.000 1.049 72 V CB -0.456 31.400 31.823 0.055 0.000 0.662 72 V HN 0.426 nan 8.190 nan 0.000 0.455 73 L N -0.789 120.406 121.223 -0.047 0.000 2.042 73 L HA -0.218 4.124 4.340 0.004 0.000 0.210 73 L C 2.421 179.299 176.870 0.013 0.000 1.076 73 L CA 1.792 56.615 54.840 -0.029 0.000 0.749 73 L CB -0.215 41.757 42.059 -0.146 0.000 0.893 73 L HN 0.228 nan 8.230 nan 0.000 0.432 74 M N -1.475 118.139 119.600 0.023 0.000 2.296 74 M HA -0.176 4.306 4.480 0.004 0.000 0.265 74 M C 2.075 178.348 176.300 -0.046 0.000 1.064 74 M CA 1.493 56.813 55.300 0.033 0.000 1.109 74 M CB -1.074 31.521 32.600 -0.009 0.000 1.396 74 M HN 0.309 nan 8.290 nan 0.000 0.430 75 Y N 0.236 120.554 120.300 0.030 0.000 2.395 75 Y HA 0.019 4.572 4.550 0.004 0.000 0.293 75 Y C 2.517 178.335 175.900 -0.137 0.000 1.123 75 Y CA 1.075 59.173 58.100 -0.002 0.000 1.227 75 Y CB -0.601 37.861 38.460 0.004 0.000 1.012 75 Y HN 0.254 nan 8.280 nan 0.000 0.552 76 A N -0.251 122.522 122.820 -0.078 0.000 1.902 76 A HA -0.146 4.176 4.320 0.004 0.000 0.217 76 A C 2.015 179.074 177.584 -0.875 0.000 1.181 76 A CA 1.393 53.174 52.037 -0.427 0.000 0.623 76 A CB -0.804 18.018 19.000 -0.296 0.000 0.818 76 A HN 0.309 nan 8.150 nan 0.000 0.443 77 L N -0.431 120.449 121.223 -0.571 0.000 2.046 77 L HA -0.172 4.171 4.340 0.004 0.000 0.208 77 L C 2.599 179.020 176.870 -0.747 0.000 1.077 77 L CA 2.225 56.708 54.840 -0.594 0.000 0.747 77 L CB -1.356 40.445 42.059 -0.430 0.000 0.896 77 L HN 0.566 nan 8.230 nan 0.000 0.432 78 Q N 0.107 119.576 119.800 -0.551 0.000 2.077 78 Q HA -0.255 4.087 4.340 0.004 0.000 0.206 78 Q C 2.122 177.972 176.000 -0.249 0.000 0.989 78 Q CA 2.068 57.680 55.803 -0.320 0.000 0.853 78 Q CB -0.439 28.319 28.738 0.034 0.000 0.907 78 Q HN 0.448 nan 8.270 nan 0.000 0.418 79 N N -0.723 117.835 118.700 -0.236 0.000 2.084 79 N HA -0.145 4.597 4.740 0.004 0.000 0.190 79 N C 1.353 176.789 175.510 -0.124 0.000 1.030 79 N CA 1.498 54.447 53.050 -0.167 0.000 0.849 79 N CB -0.374 37.989 38.487 -0.207 0.000 1.012 79 N HN 0.259 nan 8.380 nan 0.000 0.423 80 F N 1.094 120.896 119.950 -0.247 0.000 2.134 80 F HA -0.052 4.476 4.527 0.002 0.000 0.299 80 F C 2.286 177.910 175.800 -0.294 0.000 1.097 80 F CA 0.306 58.140 58.000 -0.276 0.000 1.264 80 F CB -0.798 38.005 39.000 -0.328 0.000 1.001 80 F HN 0.042 nan 8.300 nan 0.000 0.479 81 I N 0.206 120.649 120.570 -0.212 0.000 2.226 81 I HA -0.247 3.925 4.170 0.004 0.000 0.245 81 I C 1.850 177.890 176.117 -0.129 0.000 1.100 81 I CA 1.428 62.572 61.300 -0.261 0.000 1.374 81 I CB -1.259 36.450 38.000 -0.485 0.000 1.057 81 I HN 0.081 nan 8.210 nan 0.000 0.413 82 D N 0.402 120.748 120.400 -0.090 0.000 2.264 82 D HA -0.133 4.509 4.640 0.004 0.000 0.208 82 D C 1.874 178.160 176.300 -0.023 0.000 0.966 82 D CA 0.737 54.719 54.000 -0.030 0.000 0.864 82 D CB -0.043 40.755 40.800 -0.004 0.000 0.933 82 D HN 0.320 nan 8.370 nan 0.000 0.499 83 Q N -0.184 119.600 119.800 -0.026 0.000 2.360 83 Q HA 0.177 4.519 4.340 0.004 0.000 0.202 83 Q C 2.059 178.031 176.000 -0.047 0.000 0.915 83 Q CA -0.102 55.688 55.803 -0.021 0.000 0.943 83 Q CB 0.191 28.930 28.738 0.002 0.000 1.064 83 Q HN 0.381 nan 8.270 nan 0.000 0.511 84 L N 0.328 121.510 121.223 -0.068 0.000 2.265 84 L HA -0.163 4.180 4.340 0.004 0.000 0.215 84 L C 1.354 178.187 176.870 -0.063 0.000 1.117 84 L CA 0.874 55.662 54.840 -0.087 0.000 0.782 84 L CB -0.157 41.837 42.059 -0.109 0.000 0.914 84 L HN 0.116 nan 8.230 nan 0.000 0.441 85 D N -0.252 120.123 120.400 -0.042 0.000 2.183 85 D HA -0.088 4.554 4.640 0.004 0.000 0.203 85 D C 0.855 177.139 176.300 -0.027 0.000 0.969 85 D CA 0.945 54.928 54.000 -0.030 0.000 0.842 85 D CB 0.026 40.816 40.800 -0.017 0.000 0.957 85 D HN 0.151 nan 8.370 nan 0.000 0.484 86 N N 0.036 118.720 118.700 -0.026 0.000 2.569 86 N HA 0.138 4.880 4.740 0.004 0.000 0.254 86 N C -2.133 173.360 175.510 -0.028 0.000 1.004 86 N CA -1.881 51.157 53.050 -0.020 0.000 0.904 86 N CB 2.194 40.676 38.487 -0.009 0.000 1.165 86 N HN -0.280 nan 8.380 nan 0.000 0.513 87 P HA -0.113 nan 4.420 nan 0.000 0.216 87 P C 0.563 177.850 177.300 -0.022 0.000 1.150 87 P CA 1.134 64.212 63.100 -0.037 0.000 0.843 87 P CB 0.512 32.199 31.700 -0.022 0.000 0.787 88 D N -0.832 119.570 120.400 0.004 0.000 2.144 88 D HA -0.135 4.507 4.640 0.004 0.000 0.200 88 D C 1.484 177.789 176.300 0.008 0.000 0.978 88 D CA 1.121 55.136 54.000 0.025 0.000 0.833 88 D CB -0.566 40.253 40.800 0.032 0.000 0.961 88 D HN 0.176 nan 8.370 nan 0.000 0.470 89 D N 0.282 120.681 120.400 -0.001 0.000 2.123 89 D HA -0.087 4.555 4.640 0.004 0.000 0.200 89 D C 2.205 178.499 176.300 -0.010 0.000 0.976 89 D CA 0.143 54.144 54.000 0.002 0.000 0.831 89 D CB -0.311 40.491 40.800 0.005 0.000 0.974 89 D HN 0.114 nan 8.370 nan 0.000 0.469 90 L N 0.778 121.978 121.223 -0.038 0.000 2.012 90 L HA -0.171 4.171 4.340 0.004 0.000 0.210 90 L C 2.222 179.022 176.870 -0.116 0.000 1.073 90 L CA 1.448 56.242 54.840 -0.077 0.000 0.748 90 L CB -0.508 41.477 42.059 -0.125 0.000 0.891 90 L HN -0.127 nan 8.230 nan 0.000 0.431 91 V N -0.248 119.589 119.914 -0.130 0.000 2.295 91 V HA -0.353 3.770 4.120 0.004 0.000 0.246 91 V C 2.854 178.881 176.094 -0.112 0.000 1.049 91 V CA 1.771 63.958 62.300 -0.189 0.000 1.024 91 V CB -0.914 30.758 31.823 -0.253 0.000 0.648 91 V HN 0.877 nan 8.190 nan 0.000 0.447 92 C N -1.296 117.982 119.300 -0.037 0.000 2.435 92 C HA -0.026 4.436 4.460 0.004 0.000 0.279 92 C C 2.517 177.527 174.990 0.034 0.000 1.321 92 C CA 0.399 59.420 59.018 0.005 0.000 1.752 92 C CB -1.356 26.401 27.740 0.028 0.000 1.959 92 C HN 0.314 nan 8.230 nan 0.000 0.500 93 V N 1.279 121.221 119.914 0.047 0.000 2.358 93 V HA -0.139 3.984 4.120 0.004 0.000 0.246 93 V C 2.875 179.073 176.094 0.174 0.000 1.047 93 V CA 2.130 64.503 62.300 0.121 0.000 1.035 93 V CB -0.550 31.357 31.823 0.140 0.000 0.658 93 V HN 0.538 nan 8.190 nan 0.000 0.452 94 V N -0.137 119.799 119.914 0.036 0.000 2.343 94 V HA -0.247 3.875 4.120 0.004 0.000 0.247 94 V C 2.437 178.573 176.094 0.071 0.000 1.051 94 V CA 2.006 64.282 62.300 -0.039 0.000 1.036 94 V CB -0.585 31.051 31.823 -0.312 0.000 0.654 94 V HN 0.617 nan 8.190 nan 0.000 0.451 95 E N 0.020 120.224 120.200 0.006 0.000 2.106 95 E HA -0.272 4.080 4.350 0.004 0.000 0.192 95 E C 2.221 178.869 176.600 0.079 0.000 0.984 95 E CA 1.334 57.744 56.400 0.016 0.000 0.806 95 E CB -0.130 29.559 29.700 -0.019 0.000 0.750 95 E HN 0.427 nan 8.360 nan 0.000 0.458 96 K N 1.296 121.765 120.400 0.114 0.000 2.026 96 K HA -0.186 4.137 4.320 0.004 0.000 0.208 96 K C 1.802 178.513 176.600 0.186 0.000 1.048 96 K CA 1.197 57.560 56.287 0.126 0.000 0.929 96 K CB -0.689 31.885 32.500 0.124 0.000 0.713 96 K HN 0.090 nan 8.250 nan 0.000 0.439 97 F N 0.818 120.837 119.950 0.114 0.000 2.161 97 F HA -0.117 4.411 4.527 0.003 0.000 0.300 97 F C 1.854 177.779 175.800 0.209 0.000 1.089 97 F CA 1.757 59.867 58.000 0.182 0.000 1.282 97 F CB -0.592 38.575 39.000 0.279 0.000 1.010 97 F HN 0.117 nan 8.300 nan 0.000 0.485 98 A N -0.117 122.810 122.820 0.178 0.000 1.972 98 A HA -0.097 4.225 4.320 0.004 0.000 0.219 98 A C 2.287 179.871 177.584 0.001 0.000 1.169 98 A CA 1.648 53.703 52.037 0.031 0.000 0.635 98 A CB -1.374 17.631 19.000 0.008 0.000 0.810 98 A HN 0.291 nan 8.150 nan 0.000 0.446 99 V N 1.222 121.139 119.914 0.004 0.000 2.231 99 V HA -0.351 3.772 4.120 0.004 0.000 0.250 99 V C 2.262 178.320 176.094 -0.060 0.000 1.058 99 V CA 2.397 64.686 62.300 -0.018 0.000 1.022 99 V CB -0.981 30.839 31.823 -0.005 0.000 0.640 99 V HN 0.589 nan 8.190 nan 0.000 0.445 100 N N -0.813 117.817 118.700 -0.115 0.000 2.309 100 N HA -0.126 4.616 4.740 0.004 0.000 0.182 100 N C 1.683 177.011 175.510 -0.303 0.000 1.018 100 N CA 1.287 54.212 53.050 -0.208 0.000 0.876 100 N CB -0.425 37.899 38.487 -0.271 0.000 0.972 100 N HN 0.673 nan 8.380 nan 0.000 0.434 101 H N 0.182 119.136 119.070 -0.193 0.000 2.395 101 H HA 0.185 4.743 4.556 0.003 0.000 0.299 101 H C 2.002 177.263 175.328 -0.111 0.000 1.070 101 H CA 0.731 56.683 56.048 -0.160 0.000 1.356 101 H CB 0.048 29.701 29.762 -0.181 0.000 1.401 101 H HN 0.140 nan 8.280 nan 0.000 0.524 102 I N -0.047 120.524 120.570 0.002 0.000 2.179 102 I HA -0.252 3.920 4.170 0.004 0.000 0.242 102 I C 1.988 178.092 176.117 -0.022 0.000 1.088 102 I CA 1.423 62.717 61.300 -0.009 0.000 1.357 102 I CB -0.328 37.665 38.000 -0.013 0.000 1.051 102 I HN 0.260 nan 8.210 nan 0.000 0.409 103 T N 0.498 115.026 114.554 -0.044 0.000 2.803 103 T HA -0.181 4.172 4.350 0.004 0.000 0.269 103 T C 1.819 176.496 174.700 -0.038 0.000 1.052 103 T CA 1.277 63.351 62.100 -0.042 0.000 1.136 103 T CB -0.285 68.548 68.868 -0.059 0.000 0.864 103 T HN 0.333 nan 8.240 nan 0.000 0.467 104 R N 0.698 121.160 120.500 -0.064 0.000 2.310 104 R HA 0.173 4.515 4.340 0.004 0.000 0.202 104 R C 0.231 176.546 176.300 0.025 0.000 0.933 104 R CA 0.052 56.126 56.100 -0.043 0.000 1.054 104 R CB 0.011 30.231 30.300 -0.134 0.000 0.985 104 R HN 0.325 nan 8.270 nan 0.000 0.489 105 K N 0.985 121.399 120.400 0.023 0.000 3.150 105 K HA -0.141 4.182 4.320 0.004 0.000 0.267 105 K C -0.733 175.909 176.600 0.070 0.000 1.028 105 K CA 0.404 56.727 56.287 0.061 0.000 0.753 105 K CB -0.972 31.583 32.500 0.093 0.000 1.288 105 K HN 0.144 nan 8.250 nan 0.000 0.473 106 I N 1.800 122.366 120.570 -0.007 0.000 2.297 106 I HA 0.062 4.234 4.170 0.004 0.000 0.291 106 I C 1.390 177.533 176.117 0.044 0.000 1.033 106 I CA -0.144 61.126 61.300 -0.049 0.000 1.253 106 I CB 0.738 38.727 38.000 -0.018 0.000 1.396 106 I HN 0.250 nan 8.210 nan 0.000 0.476 107 S N 4.929 120.670 115.700 0.069 0.000 2.634 107 S HA 0.462 4.934 4.470 0.004 0.000 0.261 107 S C 1.355 176.007 174.600 0.087 0.000 1.271 107 S CA -0.061 58.180 58.200 0.068 0.000 0.985 107 S CB 1.430 64.676 63.200 0.077 0.000 0.968 107 S HN 0.670 nan 8.310 nan 0.000 0.568 108 A N 0.904 123.757 122.820 0.055 0.000 1.933 108 A HA 0.148 4.470 4.320 0.004 0.000 0.218 108 A C 2.334 179.989 177.584 0.119 0.000 1.175 108 A CA 1.730 53.806 52.037 0.064 0.000 0.628 108 A CB -1.638 17.374 19.000 0.020 0.000 0.814 108 A HN 1.289 nan 8.150 nan 0.000 0.444 109 A N -0.593 122.286 122.820 0.098 0.000 1.969 109 A HA -0.071 4.251 4.320 0.004 0.000 0.218 109 A C 1.946 179.603 177.584 0.122 0.000 1.169 109 A CA 1.881 53.978 52.037 0.100 0.000 0.635 109 A CB -0.359 18.689 19.000 0.080 0.000 0.810 109 A HN 0.543 nan 8.150 nan 0.000 0.445 110 E N -1.068 119.214 120.200 0.136 0.000 2.072 110 E HA -0.103 4.250 4.350 0.004 0.000 0.190 110 E C 1.580 178.266 176.600 0.143 0.000 0.982 110 E CA 1.002 57.485 56.400 0.138 0.000 0.803 110 E CB -0.352 29.423 29.700 0.125 0.000 0.755 110 E HN 0.550 nan 8.360 nan 0.000 0.453 111 F N 0.188 120.153 119.950 0.024 0.000 2.171 111 F HA -0.007 4.522 4.527 0.004 0.000 0.300 111 F C 2.016 177.841 175.800 0.042 0.000 1.090 111 F CA 1.713 59.730 58.000 0.028 0.000 1.293 111 F CB -0.449 38.556 39.000 0.009 0.000 1.013 111 F HN 0.143 nan 8.300 nan 0.000 0.486 112 G N -0.193 108.737 108.800 0.216 0.000 2.535 112 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 112 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 112 G C 1.630 176.557 174.900 0.046 0.000 1.122 112 G CA 0.513 45.691 45.100 0.130 0.000 0.769 112 G HN 0.332 nan 8.290 nan 0.000 0.549 113 K N -0.514 119.900 120.400 0.025 0.000 2.280 113 K HA 0.017 4.339 4.320 0.004 0.000 0.202 113 K C 2.045 178.619 176.600 -0.043 0.000 1.047 113 K CA 0.328 56.620 56.287 0.009 0.000 0.942 113 K CB -0.084 32.438 32.500 0.037 0.000 0.739 113 K HN 0.314 nan 8.250 nan 0.000 0.457 114 I N 2.026 122.527 120.570 -0.115 0.000 2.756 114 I HA -0.223 3.949 4.170 0.004 0.000 0.262 114 I C 1.078 177.149 176.117 -0.077 0.000 1.225 114 I CA 1.256 62.468 61.300 -0.147 0.000 1.472 114 I CB -0.273 37.557 38.000 -0.284 0.000 1.094 114 I HN 0.161 nan 8.210 nan 0.000 0.454 115 N N -0.168 118.518 118.700 -0.024 0.000 2.223 115 N HA -0.137 4.605 4.740 0.004 0.000 0.185 115 N C 1.928 177.441 175.510 0.004 0.000 1.016 115 N CA 1.060 54.120 53.050 0.016 0.000 0.863 115 N CB -0.359 38.156 38.487 0.047 0.000 0.983 115 N HN 0.500 nan 8.380 nan 0.000 0.429 116 G N 1.578 110.374 108.800 -0.006 0.000 2.414 116 G HA2 -0.123 3.839 3.960 0.004 0.000 0.215 116 G HA3 -0.123 3.839 3.960 0.004 0.000 0.215 116 G C -0.785 174.097 174.900 -0.029 0.000 1.188 116 G CA 0.487 45.583 45.100 -0.007 0.000 0.783 116 G HN 0.228 nan 8.290 nan 0.000 0.537 117 P HA -0.135 nan 4.420 nan 0.000 0.216 117 P C 1.923 179.165 177.300 -0.097 0.000 1.157 117 P CA 0.996 64.045 63.100 -0.084 0.000 0.880 117 P CB -0.072 31.557 31.700 -0.118 0.000 0.791 118 I N -0.705 119.802 120.570 -0.104 0.000 2.179 118 I HA -0.268 3.904 4.170 0.004 0.000 0.242 118 I C 2.517 178.567 176.117 -0.112 0.000 1.088 118 I CA 1.519 62.726 61.300 -0.155 0.000 1.357 118 I CB -0.538 37.376 38.000 -0.142 0.000 1.051 118 I HN -0.042 nan 8.210 nan 0.000 0.409 119 K N 1.531 121.909 120.400 -0.036 0.000 2.063 119 K HA -0.232 4.090 4.320 0.004 0.000 0.208 119 K C 2.106 178.704 176.600 -0.002 0.000 1.048 119 K CA 1.642 57.934 56.287 0.009 0.000 0.928 119 K CB 0.019 32.539 32.500 0.034 0.000 0.713 119 K HN 0.242 nan 8.250 nan 0.000 0.442 120 K N 0.092 120.478 120.400 -0.022 0.000 2.057 120 K HA -0.072 4.250 4.320 0.004 0.000 0.206 120 K C 2.046 178.625 176.600 -0.035 0.000 1.050 120 K CA 1.216 57.489 56.287 -0.022 0.000 0.935 120 K CB 0.026 32.510 32.500 -0.028 0.000 0.715 120 K HN -0.001 nan 8.250 nan 0.000 0.439 121 V N 1.581 121.455 119.914 -0.066 0.000 2.427 121 V HA -0.211 3.911 4.120 0.004 0.000 0.248 121 V C 2.161 178.221 176.094 -0.056 0.000 1.051 121 V CA 1.195 63.448 62.300 -0.080 0.000 1.048 121 V CB -0.309 31.437 31.823 -0.127 0.000 0.666 121 V HN 0.211 nan 8.190 nan 0.000 0.456 122 L N 0.574 121.763 121.223 -0.056 0.000 2.012 122 L HA -0.133 4.209 4.340 0.004 0.000 0.210 122 L C 2.603 179.541 176.870 0.113 0.000 1.073 122 L CA 2.454 57.312 54.840 0.031 0.000 0.748 122 L CB -1.486 40.590 42.059 0.029 0.000 0.891 122 L HN 0.320 nan 8.230 nan 0.000 0.431 123 A N -1.119 121.736 122.820 0.058 0.000 1.972 123 A HA -0.189 4.133 4.320 0.004 0.000 0.219 123 A C 2.459 180.046 177.584 0.005 0.000 1.169 123 A CA 1.814 53.875 52.037 0.040 0.000 0.635 123 A CB -0.779 18.238 19.000 0.028 0.000 0.810 123 A HN 0.581 nan 8.150 nan 0.000 0.446 124 S N -0.663 115.034 115.700 -0.004 0.000 2.423 124 S HA -0.061 4.411 4.470 0.004 0.000 0.231 124 S C 1.253 175.836 174.600 -0.029 0.000 1.014 124 S CA 1.158 59.345 58.200 -0.022 0.000 0.965 124 S CB -0.113 63.070 63.200 -0.028 0.000 0.785 124 S HN 0.365 nan 8.310 nan 0.000 0.495 125 K N 1.777 122.178 120.400 0.001 0.000 2.500 125 K HA 0.278 4.600 4.320 0.004 0.000 0.206 125 K C -0.007 176.480 176.600 -0.188 0.000 1.034 125 K CA -0.191 56.088 56.287 -0.014 0.000 1.179 125 K CB -0.665 31.912 32.500 0.129 0.000 0.884 125 K HN 0.436 nan 8.250 nan 0.000 0.493 126 N N 0.580 119.168 118.700 -0.186 0.000 2.747 126 N HA -0.194 4.549 4.740 0.004 0.000 0.249 126 N C -1.204 174.017 175.510 -0.482 0.000 1.107 126 N CA 0.635 53.504 53.050 -0.301 0.000 0.707 126 N CB -1.156 37.119 38.487 -0.354 0.000 1.054 126 N HN 0.108 nan 8.380 nan 0.000 0.555 127 F N 0.668 120.536 119.950 -0.138 0.000 2.375 127 F HA 0.516 5.045 4.527 0.004 0.000 0.361 127 F C 1.413 177.233 175.800 0.034 0.000 1.117 127 F CA -0.327 57.555 58.000 -0.197 0.000 1.037 127 F CB 1.458 40.228 39.000 -0.383 0.000 1.192 127 F HN -0.062 nan 8.300 nan 0.000 0.452 128 G N 1.715 110.691 108.800 0.293 0.000 2.630 128 G HA2 0.086 4.048 3.960 0.004 0.000 0.223 128 G HA3 0.086 4.048 3.960 0.004 0.000 0.223 128 G C 0.401 175.471 174.900 0.283 0.000 1.434 128 G CA -0.290 44.948 45.100 0.230 0.000 1.057 128 G HN 0.491 nan 8.290 nan 0.000 0.570 129 D N -0.530 119.980 120.400 0.182 0.000 2.149 129 D HA -0.142 4.500 4.640 0.004 0.000 0.194 129 D C 2.151 178.534 176.300 0.139 0.000 1.001 129 D CA 1.266 55.351 54.000 0.142 0.000 0.849 129 D CB 0.018 40.872 40.800 0.090 0.000 0.939 129 D HN 0.436 nan 8.370 nan 0.000 0.449 130 K N -0.472 120.000 120.400 0.121 0.000 2.089 130 K HA -0.225 4.097 4.320 0.004 0.000 0.210 130 K C 1.838 178.400 176.600 -0.063 0.000 1.048 130 K CA 1.343 57.621 56.287 -0.015 0.000 0.926 130 K CB -0.193 32.248 32.500 -0.099 0.000 0.714 130 K HN 0.278 nan 8.250 nan 0.000 0.448 131 Y N -0.141 120.264 120.300 0.174 0.000 2.314 131 Y HA 0.046 4.598 4.550 0.003 0.000 0.294 131 Y C 2.378 178.447 175.900 0.282 0.000 1.119 131 Y CA 0.798 59.035 58.100 0.227 0.000 1.179 131 Y CB -0.383 38.239 38.460 0.270 0.000 1.025 131 Y HN 0.153 nan 8.280 nan 0.000 0.541 132 A N 0.676 123.710 122.820 0.356 0.000 1.940 132 A HA -0.277 4.046 4.320 0.004 0.000 0.219 132 A C 1.844 179.556 177.584 0.213 0.000 1.176 132 A CA 2.298 54.490 52.037 0.258 0.000 0.631 132 A CB -1.021 18.079 19.000 0.167 0.000 0.814 132 A HN 0.631 nan 8.150 nan 0.000 0.446 133 N N -0.218 118.568 118.700 0.143 0.000 2.270 133 N HA 0.033 4.775 4.740 0.004 0.000 0.181 133 N C 1.898 177.437 175.510 0.048 0.000 1.016 133 N CA 0.880 53.977 53.050 0.078 0.000 0.870 133 N CB -0.215 38.293 38.487 0.035 0.000 0.979 133 N HN 0.505 nan 8.380 nan 0.000 0.431 134 A N 0.322 123.161 122.820 0.032 0.000 1.898 134 A HA -0.103 4.220 4.320 0.004 0.000 0.216 134 A C 1.611 179.124 177.584 -0.117 0.000 1.181 134 A CA 0.894 52.881 52.037 -0.082 0.000 0.620 134 A CB -0.902 18.008 19.000 -0.149 0.000 0.819 134 A HN 0.407 nan 8.150 nan 0.000 0.442 135 W N -0.213 121.091 121.300 0.007 0.000 2.402 135 W HA 0.016 4.677 4.660 0.003 0.000 0.286 135 W C 2.674 179.192 176.519 -0.002 0.000 1.221 135 W CA 1.323 58.670 57.345 0.004 0.000 1.257 135 W CB -0.062 29.414 29.460 0.027 0.000 1.120 135 W HN 0.386 nan 8.180 nan 0.000 0.551 136 A N 0.121 123.055 122.820 0.190 0.000 1.969 136 A HA -0.176 4.147 4.320 0.004 0.000 0.218 136 A C 1.930 179.539 177.584 0.043 0.000 1.169 136 A CA 1.420 53.525 52.037 0.114 0.000 0.635 136 A CB -0.491 18.562 19.000 0.088 0.000 0.810 136 A HN 0.239 nan 8.150 nan 0.000 0.445 137 K N -0.950 119.443 120.400 -0.011 0.000 2.097 137 K HA -0.080 4.242 4.320 0.004 0.000 0.205 137 K C 1.883 178.421 176.600 -0.103 0.000 1.050 137 K CA 1.184 57.435 56.287 -0.060 0.000 0.938 137 K CB -0.308 32.139 32.500 -0.088 0.000 0.718 137 K HN 0.415 nan 8.250 nan 0.000 0.442 138 L N 1.082 122.222 121.223 -0.137 0.000 2.027 138 L HA -0.143 4.199 4.340 0.004 0.000 0.206 138 L C 2.017 178.811 176.870 -0.128 0.000 1.074 138 L CA 1.483 56.203 54.840 -0.200 0.000 0.745 138 L CB -0.446 41.437 42.059 -0.294 0.000 0.898 138 L HN -0.142 nan 8.230 nan 0.000 0.433 139 V N 0.254 120.182 119.914 0.024 0.000 2.392 139 V HA -0.297 3.826 4.120 0.004 0.000 0.249 139 V C 2.812 178.939 176.094 0.055 0.000 1.059 139 V CA 1.519 63.899 62.300 0.134 0.000 1.051 139 V CB -1.397 30.555 31.823 0.216 0.000 0.658 139 V HN 0.618 nan 8.190 nan 0.000 0.455 140 A N -0.175 122.645 122.820 -0.000 0.000 1.972 140 A HA -0.155 4.168 4.320 0.004 0.000 0.219 140 A C 2.356 179.876 177.584 -0.106 0.000 1.169 140 A CA 1.977 53.993 52.037 -0.035 0.000 0.635 140 A CB -0.574 18.405 19.000 -0.035 0.000 0.810 140 A HN 0.381 nan 8.150 nan 0.000 0.446 141 V N -0.460 119.353 119.914 -0.168 0.000 2.427 141 V HA -0.204 3.918 4.120 0.004 0.000 0.248 141 V C 2.495 178.422 176.094 -0.278 0.000 1.051 141 V CA 1.906 64.066 62.300 -0.234 0.000 1.048 141 V CB -0.695 30.945 31.823 -0.305 0.000 0.666 141 V HN 0.387 nan 8.190 nan 0.000 0.456 142 V N -0.591 119.135 119.914 -0.313 0.000 2.379 142 V HA -0.248 3.874 4.120 0.004 0.000 0.245 142 V C 2.423 178.294 176.094 -0.371 0.000 1.044 142 V CA 1.650 63.716 62.300 -0.390 0.000 1.036 142 V CB -0.707 30.814 31.823 -0.504 0.000 0.664 142 V HN 0.530 nan 8.190 nan 0.000 0.453 143 Q N 0.217 119.863 119.800 -0.256 0.000 2.096 143 Q HA -0.215 4.128 4.340 0.004 0.000 0.204 143 Q C 2.364 178.287 176.000 -0.128 0.000 0.982 143 Q CA 1.877 57.584 55.803 -0.159 0.000 0.850 143 Q CB -0.436 28.288 28.738 -0.024 0.000 0.901 143 Q HN 0.672 nan 8.270 nan 0.000 0.422 144 A N 0.556 123.301 122.820 -0.125 0.000 2.070 144 A HA -0.016 4.306 4.320 0.004 0.000 0.220 144 A C 2.002 179.519 177.584 -0.111 0.000 1.159 144 A CA 1.376 53.353 52.037 -0.101 0.000 0.656 144 A CB -0.316 18.620 19.000 -0.106 0.000 0.800 144 A HN 0.366 nan 8.150 nan 0.000 0.453 145 A N -1.520 121.210 122.820 -0.149 0.000 2.275 145 A HA 0.522 4.844 4.320 0.004 0.000 0.212 145 A C 0.573 178.094 177.584 -0.104 0.000 1.201 145 A CA 0.016 51.976 52.037 -0.128 0.000 0.843 145 A CB -0.141 18.770 19.000 -0.148 0.000 0.873 145 A HN 0.321 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.154 121.223 -0.114 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.088 0.000 0.813 146 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502