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 3g4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI 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 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 V N 6.160 126.056 119.914 -0.030 0.000 2.469 3 V HA -0.070 4.050 4.120 0.001 0.000 0.251 3 V C 1.544 177.524 176.094 -0.189 0.000 1.064 3 V CA 2.032 64.247 62.300 -0.142 0.000 1.066 3 V CB -0.723 30.968 31.823 -0.219 0.000 0.667 3 V HN 0.947 nan 8.190 nan 0.000 0.461 4 Y N 0.530 120.799 120.300 -0.051 0.000 2.242 4 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 4 Y C 2.520 178.393 175.900 -0.046 0.000 1.137 4 Y CA 1.978 60.050 58.100 -0.047 0.000 1.181 4 Y CB -0.275 38.163 38.460 -0.037 0.000 0.989 4 Y HN 0.352 nan 8.280 nan 0.000 0.527 5 D N -0.640 119.816 120.400 0.093 0.000 2.183 5 D HA -0.096 4.544 4.640 0.001 0.000 0.203 5 D C 2.216 178.512 176.300 -0.008 0.000 0.969 5 D CA 1.163 55.186 54.000 0.038 0.000 0.842 5 D CB -0.299 40.517 40.800 0.026 0.000 0.957 5 D HN 0.337 nan 8.370 nan 0.000 0.484 6 A N 1.236 124.033 122.820 -0.037 0.000 1.898 6 A HA -0.013 4.308 4.320 0.001 0.000 0.216 6 A C 2.321 179.851 177.584 -0.091 0.000 1.181 6 A CA 1.896 53.892 52.037 -0.068 0.000 0.620 6 A CB -0.582 18.363 19.000 -0.092 0.000 0.819 6 A HN 0.218 nan 8.150 nan 0.000 0.442 7 A N -0.186 122.566 122.820 -0.114 0.000 1.972 7 A HA 0.198 4.518 4.320 0.001 0.000 0.219 7 A C 2.348 179.886 177.584 -0.076 0.000 1.169 7 A CA 1.773 53.733 52.037 -0.128 0.000 0.635 7 A CB -0.802 18.094 19.000 -0.174 0.000 0.810 7 A HN 1.063 nan 8.150 nan 0.000 0.446 8 A N -1.119 121.679 122.820 -0.038 0.000 2.121 8 A HA -0.081 4.240 4.320 0.001 0.000 0.218 8 A C 1.872 179.436 177.584 -0.034 0.000 1.154 8 A CA 1.190 53.215 52.037 -0.020 0.000 0.679 8 A CB -0.265 18.738 19.000 0.004 0.000 0.795 8 A HN 0.490 nan 8.150 nan 0.000 0.458 9 Q N -0.379 119.393 119.800 -0.048 0.000 2.435 9 Q HA 0.120 4.461 4.340 0.001 0.000 0.207 9 Q C 0.183 176.144 176.000 -0.065 0.000 0.956 9 Q CA 0.379 56.151 55.803 -0.050 0.000 0.917 9 Q CB -0.206 28.501 28.738 -0.051 0.000 0.997 9 Q HN 0.639 nan 8.270 nan 0.000 0.497 10 L N 3.031 124.207 121.223 -0.079 0.000 2.395 10 L HA 0.102 4.442 4.340 0.001 0.000 0.268 10 L C 0.777 177.603 176.870 -0.073 0.000 1.223 10 L CA -0.369 54.414 54.840 -0.095 0.000 1.093 10 L CB -0.541 41.446 42.059 -0.120 0.000 1.349 10 L HN 0.029 nan 8.230 nan 0.000 0.427 11 T N -1.924 112.592 114.554 -0.062 0.000 2.732 11 T HA 0.319 4.669 4.350 0.001 0.000 0.287 11 T C 1.506 176.178 174.700 -0.047 0.000 0.993 11 T CA -0.049 62.022 62.100 -0.047 0.000 0.966 11 T CB 1.530 70.374 68.868 -0.040 0.000 1.047 11 T HN 0.400 nan 8.240 nan 0.000 0.527 12 A N 0.685 123.484 122.820 -0.034 0.000 1.892 12 A HA -0.146 4.174 4.320 0.001 0.000 0.218 12 A C 2.096 179.663 177.584 -0.029 0.000 1.188 12 A CA 1.953 53.974 52.037 -0.027 0.000 0.631 12 A CB -1.143 17.847 19.000 -0.017 0.000 0.822 12 A HN 0.923 nan 8.150 nan 0.000 0.447 13 D N -0.382 119.998 120.400 -0.033 0.000 2.117 13 D HA -0.091 4.549 4.640 0.001 0.000 0.197 13 D C 2.109 178.377 176.300 -0.054 0.000 0.987 13 D CA 1.509 55.487 54.000 -0.037 0.000 0.829 13 D CB -0.376 40.399 40.800 -0.041 0.000 0.961 13 D HN 0.254 nan 8.370 nan 0.000 0.460 14 V N 1.414 121.286 119.914 -0.070 0.000 2.358 14 V HA -0.212 3.908 4.120 0.001 0.000 0.246 14 V C 2.375 178.399 176.094 -0.116 0.000 1.047 14 V CA 1.452 63.692 62.300 -0.101 0.000 1.035 14 V CB -0.339 31.417 31.823 -0.110 0.000 0.658 14 V HN 0.150 nan 8.190 nan 0.000 0.452 15 K N 0.081 120.423 120.400 -0.096 0.000 2.097 15 K HA -0.237 4.084 4.320 0.001 0.000 0.206 15 K C 2.255 178.826 176.600 -0.049 0.000 1.049 15 K CA 1.484 57.714 56.287 -0.096 0.000 0.933 15 K CB -0.196 32.263 32.500 -0.069 0.000 0.717 15 K HN 0.203 nan 8.250 nan 0.000 0.442 16 K N 1.557 121.948 120.400 -0.014 0.000 2.057 16 K HA -0.142 4.178 4.320 0.001 0.000 0.207 16 K C 1.486 178.141 176.600 0.091 0.000 1.049 16 K CA 1.717 58.026 56.287 0.037 0.000 0.931 16 K CB -0.152 32.370 32.500 0.036 0.000 0.714 16 K HN 0.039 nan 8.250 nan 0.000 0.440 17 D N 0.143 120.583 120.400 0.067 0.000 2.144 17 D HA -0.126 4.515 4.640 0.001 0.000 0.199 17 D C 1.898 178.347 176.300 0.247 0.000 0.984 17 D CA 0.946 55.057 54.000 0.185 0.000 0.834 17 D CB -0.057 40.728 40.800 -0.025 0.000 0.955 17 D HN 0.198 nan 8.370 nan 0.000 0.465 18 L N 0.401 121.617 121.223 -0.012 0.000 2.017 18 L HA -0.133 4.208 4.340 0.001 0.000 0.208 18 L C 2.640 179.584 176.870 0.125 0.000 1.073 18 L CA 1.172 55.903 54.840 -0.183 0.000 0.745 18 L CB -0.243 41.505 42.059 -0.519 0.000 0.894 18 L HN -0.056 nan 8.230 nan 0.000 0.432 19 R N -0.137 120.427 120.500 0.106 0.000 2.073 19 R HA -0.151 4.189 4.340 0.001 0.000 0.234 19 R C 1.952 178.397 176.300 0.241 0.000 1.134 19 R CA 1.535 57.747 56.100 0.187 0.000 0.952 19 R CB -0.436 29.935 30.300 0.118 0.000 0.850 19 R HN 0.366 nan 8.270 nan 0.000 0.433 20 D N 0.269 120.809 120.400 0.234 0.000 2.117 20 D HA -0.127 4.514 4.640 0.001 0.000 0.197 20 D C 2.074 178.485 176.300 0.185 0.000 0.987 20 D CA 1.907 56.050 54.000 0.238 0.000 0.829 20 D CB -0.201 40.790 40.800 0.318 0.000 0.961 20 D HN 0.240 nan 8.370 nan 0.000 0.460 21 S N -0.469 115.333 115.700 0.171 0.000 2.387 21 S HA -0.124 4.346 4.470 0.001 0.000 0.226 21 S C 2.025 176.565 174.600 -0.100 0.000 1.026 21 S CA 0.193 58.237 58.200 -0.259 0.000 0.972 21 S CB -0.902 62.205 63.200 -0.156 0.000 0.814 21 S HN 0.496 nan 8.310 nan 0.000 0.477 22 W N 3.041 124.380 121.300 0.066 0.000 2.402 22 W HA -0.053 4.607 4.660 0.000 0.000 0.286 22 W C 2.084 178.585 176.519 -0.030 0.000 1.221 22 W CA 1.480 58.865 57.345 0.066 0.000 1.257 22 W CB -0.152 29.439 29.460 0.220 0.000 1.120 22 W HN 0.402 nan 8.180 nan 0.000 0.551 23 K N 0.442 120.831 120.400 -0.018 0.000 2.103 23 K HA -0.201 4.119 4.320 0.001 0.000 0.207 23 K C 1.647 178.112 176.600 -0.226 0.000 1.048 23 K CA 1.890 58.110 56.287 -0.111 0.000 0.930 23 K CB -0.253 32.255 32.500 0.013 0.000 0.716 23 K HN 0.067 nan 8.250 nan 0.000 0.444 24 V N 0.762 120.538 119.914 -0.229 0.000 2.300 24 V HA -0.165 3.956 4.120 0.001 0.000 0.241 24 V C 2.151 178.032 176.094 -0.356 0.000 1.034 24 V CA 1.115 63.279 62.300 -0.227 0.000 1.021 24 V CB -0.267 31.475 31.823 -0.136 0.000 0.662 24 V HN 0.193 nan 8.190 nan 0.000 0.458 25 I N 1.689 121.972 120.570 -0.478 0.000 2.394 25 I HA -0.067 4.103 4.170 0.001 0.000 0.251 25 I C 2.410 178.075 176.117 -0.754 0.000 1.136 25 I CA 1.624 62.611 61.300 -0.521 0.000 1.425 25 I CB -1.206 36.501 38.000 -0.488 0.000 1.079 25 I HN 0.301 nan 8.210 nan 0.000 0.425 26 G N -0.449 107.605 108.800 -1.244 0.000 2.679 26 G HA2 -0.148 3.812 3.960 0.001 0.000 0.212 26 G HA3 -0.148 3.812 3.960 0.001 0.000 0.212 26 G C 1.683 176.107 174.900 -0.793 0.000 1.137 26 G CA 0.851 44.962 45.100 -1.649 0.000 0.787 26 G HN 0.509 nan 8.290 nan 0.000 0.534 27 S N -0.717 114.656 115.700 -0.543 0.000 2.481 27 S HA -0.005 4.465 4.470 0.001 0.000 0.231 27 S C 0.729 175.180 174.600 -0.248 0.000 0.996 27 S CA 0.860 58.870 58.200 -0.317 0.000 0.942 27 S CB 0.243 63.306 63.200 -0.230 0.000 0.768 27 S HN 0.186 nan 8.310 nan 0.000 0.520 28 D N 0.548 120.777 120.400 -0.284 0.000 2.552 28 D HA 0.344 4.984 4.640 0.001 0.000 0.285 28 D C 0.601 176.768 176.300 -0.222 0.000 1.206 28 D CA -0.438 53.441 54.000 -0.202 0.000 0.826 28 D CB 0.583 41.285 40.800 -0.162 0.000 1.179 28 D HN 0.088 nan 8.370 nan 0.000 0.508 29 K N 0.823 121.089 120.400 -0.225 0.000 2.057 29 K HA -0.156 4.164 4.320 0.001 0.000 0.207 29 K C 1.743 178.269 176.600 -0.122 0.000 1.049 29 K CA 0.883 57.044 56.287 -0.209 0.000 0.931 29 K CB 0.346 32.704 32.500 -0.235 0.000 0.714 29 K HN 0.189 nan 8.250 nan 0.000 0.440 30 K N 0.637 120.990 120.400 -0.077 0.000 2.001 30 K HA -0.121 4.199 4.320 0.001 0.000 0.208 30 K C 2.241 178.804 176.600 -0.061 0.000 1.048 30 K CA 1.600 57.860 56.287 -0.044 0.000 0.932 30 K CB -0.304 32.184 32.500 -0.020 0.000 0.715 30 K HN 0.201 nan 8.250 nan 0.000 0.437 31 G N 0.932 109.686 108.800 -0.077 0.000 2.433 31 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 31 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 31 G C 1.320 176.161 174.900 -0.099 0.000 1.186 31 G CA 0.814 45.867 45.100 -0.079 0.000 0.779 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.071 119.691 118.700 -0.134 0.000 2.354 32 N HA -0.040 4.700 4.740 0.001 0.000 0.179 32 N C 2.301 177.722 175.510 -0.148 0.000 1.021 32 N CA 1.032 53.989 53.050 -0.156 0.000 0.887 32 N CB -0.422 37.938 38.487 -0.212 0.000 0.974 32 N HN 0.324 nan 8.380 nan 0.000 0.437 33 G N 0.783 109.504 108.800 -0.131 0.000 2.404 33 G HA2 -0.144 3.817 3.960 0.001 0.000 0.215 33 G HA3 -0.144 3.817 3.960 0.001 0.000 0.215 33 G C 1.663 176.500 174.900 -0.106 0.000 1.174 33 G CA 0.497 45.526 45.100 -0.118 0.000 0.780 33 G HN 0.165 nan 8.290 nan 0.000 0.537 34 V N 1.527 121.395 119.914 -0.077 0.000 2.427 34 V HA -0.077 4.043 4.120 0.001 0.000 0.248 34 V C 3.291 179.334 176.094 -0.085 0.000 1.051 34 V CA 1.818 64.085 62.300 -0.055 0.000 1.048 34 V CB -0.649 31.159 31.823 -0.025 0.000 0.666 34 V HN 0.467 nan 8.190 nan 0.000 0.456 35 A N -0.032 122.730 122.820 -0.096 0.000 1.902 35 A HA -0.208 4.112 4.320 0.001 0.000 0.217 35 A C 2.168 179.667 177.584 -0.140 0.000 1.181 35 A CA 2.107 54.082 52.037 -0.103 0.000 0.623 35 A CB -0.561 18.378 19.000 -0.102 0.000 0.818 35 A HN 0.458 nan 8.150 nan 0.000 0.443 36 L N -0.984 120.140 121.223 -0.166 0.000 2.046 36 L HA -0.156 4.184 4.340 0.001 0.000 0.208 36 L C 2.388 179.088 176.870 -0.283 0.000 1.077 36 L CA 2.003 56.721 54.840 -0.204 0.000 0.747 36 L CB -0.416 41.522 42.059 -0.202 0.000 0.896 36 L HN 0.293 nan 8.230 nan 0.000 0.432 37 M N -0.706 118.704 119.600 -0.317 0.000 2.099 37 M HA -0.125 4.356 4.480 0.001 0.000 0.262 37 M C 2.362 178.223 176.300 -0.732 0.000 1.067 37 M CA 2.118 57.060 55.300 -0.596 0.000 1.124 37 M CB -1.816 30.538 32.600 -0.410 0.000 1.353 37 M HN 0.558 nan 8.290 nan 0.000 0.410 38 T N -2.518 111.861 114.554 -0.291 0.000 2.833 38 T HA -0.108 4.242 4.350 0.001 0.000 0.269 38 T C 1.772 176.405 174.700 -0.112 0.000 1.054 38 T CA 1.968 64.016 62.100 -0.088 0.000 1.135 38 T CB -0.904 67.959 68.868 -0.009 0.000 0.869 38 T HN 0.282 nan 8.240 nan 0.000 0.466 39 T N 2.143 116.597 114.554 -0.166 0.000 2.777 39 T HA 0.084 4.434 4.350 0.001 0.000 0.266 39 T C 1.787 176.400 174.700 -0.144 0.000 1.040 39 T CA 1.082 63.109 62.100 -0.121 0.000 1.141 39 T CB -0.501 68.296 68.868 -0.119 0.000 0.868 39 T HN 0.259 nan 8.240 nan 0.000 0.444 40 L N 0.763 121.818 121.223 -0.281 0.000 2.012 40 L HA -0.033 4.307 4.340 0.001 0.000 0.210 40 L C 1.870 178.663 176.870 -0.127 0.000 1.073 40 L CA 1.876 56.554 54.840 -0.270 0.000 0.748 40 L CB -0.841 40.944 42.059 -0.457 0.000 0.891 40 L HN 0.134 nan 8.230 nan 0.000 0.431 41 F N 0.013 119.917 119.950 -0.075 0.000 2.186 41 F HA -0.016 4.511 4.527 0.000 0.000 0.299 41 F C 2.548 178.332 175.800 -0.027 0.000 1.090 41 F CA 0.777 58.744 58.000 -0.055 0.000 1.307 41 F CB -1.697 37.249 39.000 -0.089 0.000 1.019 41 F HN 0.206 nan 8.300 nan 0.000 0.489 42 A N -0.095 122.807 122.820 0.137 0.000 1.897 42 A HA -0.123 4.197 4.320 0.001 0.000 0.215 42 A C 1.790 179.405 177.584 0.051 0.000 1.181 42 A CA 1.892 53.975 52.037 0.076 0.000 0.620 42 A CB -0.630 18.393 19.000 0.038 0.000 0.821 42 A HN 0.250 nan 8.150 nan 0.000 0.443 43 D N -0.569 119.851 120.400 0.033 0.000 2.346 43 D HA 0.043 4.684 4.640 0.001 0.000 0.206 43 D C -0.408 175.917 176.300 0.042 0.000 1.001 43 D CA 0.536 54.551 54.000 0.026 0.000 0.871 43 D CB -0.113 40.689 40.800 0.004 0.000 0.943 43 D HN 0.475 nan 8.370 nan 0.000 0.518 44 N N 0.419 119.159 118.700 0.068 0.000 2.733 44 N HA 0.123 4.863 4.740 0.001 0.000 0.271 44 N C 0.589 176.181 175.510 0.136 0.000 1.720 44 N CA -0.133 52.972 53.050 0.092 0.000 0.803 44 N CB 1.068 39.611 38.487 0.093 0.000 1.208 44 N HN -0.113 nan 8.380 nan 0.000 0.498 45 Q N 0.652 120.515 119.800 0.107 0.000 2.248 45 Q HA -0.209 4.132 4.340 0.001 0.000 0.208 45 Q C 1.488 177.544 176.000 0.095 0.000 0.984 45 Q CA 1.117 56.980 55.803 0.101 0.000 0.875 45 Q CB 0.120 28.892 28.738 0.057 0.000 0.910 45 Q HN 0.613 nan 8.270 nan 0.000 0.433 46 E N 0.332 120.587 120.200 0.092 0.000 2.478 46 E HA -0.127 4.224 4.350 0.001 0.000 0.198 46 E C 1.325 177.987 176.600 0.103 0.000 1.046 46 E CA 1.520 57.961 56.400 0.069 0.000 0.870 46 E CB -0.113 29.625 29.700 0.062 0.000 0.818 46 E HN 0.363 nan 8.360 nan 0.000 0.527 47 T N -1.945 112.743 114.554 0.223 0.000 3.044 47 T HA 0.215 4.565 4.350 0.001 0.000 0.250 47 T C 2.052 177.043 174.700 0.484 0.000 1.081 47 T CA -0.099 62.250 62.100 0.415 0.000 1.040 47 T CB -0.399 68.781 68.868 0.519 0.000 0.962 47 T HN 0.098 nan 8.240 nan 0.000 0.506 48 I N 2.017 122.761 120.570 0.289 0.000 2.264 48 I HA -0.076 4.095 4.170 0.001 0.000 0.248 48 I C 2.936 179.124 176.117 0.118 0.000 1.111 48 I CA 1.381 62.767 61.300 0.144 0.000 1.382 48 I CB -0.821 37.132 38.000 -0.077 0.000 1.060 48 I HN 0.450 nan 8.210 nan 0.000 0.418 49 G N 0.290 109.087 108.800 -0.005 0.000 2.469 49 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 49 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 49 G C 1.396 176.240 174.900 -0.094 0.000 1.136 49 G CA 0.721 45.756 45.100 -0.107 0.000 0.759 49 G HN 0.312 nan 8.290 nan 0.000 0.562 50 Y N -0.325 119.971 120.300 -0.008 0.000 2.333 50 Y HA 0.085 4.635 4.550 0.001 0.000 0.290 50 Y C 1.509 177.194 175.900 -0.359 0.000 1.144 50 Y CA 0.284 58.259 58.100 -0.207 0.000 1.228 50 Y CB -0.305 37.948 38.460 -0.346 0.000 0.985 50 Y HN 0.204 nan 8.280 nan 0.000 0.542 51 F N -0.061 119.962 119.950 0.121 0.000 2.713 51 F HA 0.209 4.736 4.527 0.000 0.000 0.294 51 F C 1.775 177.541 175.800 -0.057 0.000 1.152 51 F CA -0.439 57.569 58.000 0.014 0.000 1.385 51 F CB -0.315 38.677 39.000 -0.013 0.000 0.981 51 F HN -0.113 nan 8.300 nan 0.000 0.514 52 K N 1.199 121.633 120.400 0.058 0.000 2.127 52 K HA -0.259 4.062 4.320 0.001 0.000 0.208 52 K C 2.387 178.997 176.600 0.017 0.000 1.047 52 K CA 1.573 57.868 56.287 0.015 0.000 0.927 52 K CB -0.068 32.429 32.500 -0.006 0.000 0.716 52 K HN 0.270 nan 8.250 nan 0.000 0.450 53 R N 0.642 121.157 120.500 0.026 0.000 2.152 53 R HA -0.089 4.252 4.340 0.001 0.000 0.232 53 R C 1.937 178.257 176.300 0.032 0.000 1.117 53 R CA 1.177 57.293 56.100 0.025 0.000 0.981 53 R CB -0.138 30.178 30.300 0.027 0.000 0.870 53 R HN 0.284 nan 8.270 nan 0.000 0.451 54 L N -0.134 121.116 121.223 0.045 0.000 2.552 54 L HA 0.128 4.469 4.340 0.001 0.000 0.227 54 L C 1.424 178.297 176.870 0.004 0.000 1.146 54 L CA 0.445 55.306 54.840 0.035 0.000 0.858 54 L CB -0.490 41.594 42.059 0.042 0.000 0.969 54 L HN 0.534 nan 8.230 nan 0.000 0.451 55 G N 0.789 109.583 108.800 -0.010 0.000 2.498 55 G HA2 -0.342 3.618 3.960 0.001 0.000 0.251 55 G HA3 -0.342 3.618 3.960 0.001 0.000 0.251 55 G C -0.305 174.561 174.900 -0.056 0.000 1.170 55 G CA 0.085 45.170 45.100 -0.025 0.000 0.944 55 G HN 0.294 nan 8.290 nan 0.000 0.567 56 D N 1.396 121.767 120.400 -0.050 0.000 2.435 56 D HA 0.381 5.021 4.640 0.001 0.000 0.230 56 D C 1.958 178.209 176.300 -0.082 0.000 1.215 56 D CA 0.561 54.521 54.000 -0.067 0.000 0.947 56 D CB 0.605 41.380 40.800 -0.042 0.000 1.048 56 D HN 1.133 nan 8.370 nan 0.000 0.512 57 V N 1.846 121.663 119.914 -0.161 0.000 3.078 57 V HA -0.136 3.984 4.120 0.001 0.000 0.265 57 V C 1.842 177.891 176.094 -0.074 0.000 1.122 57 V CA 1.530 63.722 62.300 -0.181 0.000 1.141 57 V CB -0.961 30.504 31.823 -0.597 0.000 0.735 57 V HN 0.492 nan 8.190 nan 0.000 0.498 58 S N 0.038 115.695 115.700 -0.071 0.000 2.515 58 S HA -0.143 4.328 4.470 0.001 0.000 0.231 58 S C 1.773 176.373 174.600 -0.000 0.000 0.987 58 S CA 1.161 59.349 58.200 -0.020 0.000 0.936 58 S CB -0.545 62.638 63.200 -0.028 0.000 0.766 58 S HN 0.755 nan 8.310 nan 0.000 0.528 59 Q N 0.985 120.782 119.800 -0.005 0.000 2.435 59 Q HA 0.254 4.594 4.340 0.001 0.000 0.207 59 Q C 1.727 177.737 176.000 0.016 0.000 0.956 59 Q CA 0.233 56.038 55.803 0.004 0.000 0.917 59 Q CB -0.445 28.293 28.738 -0.000 0.000 0.997 59 Q HN 0.721 nan 8.270 nan 0.000 0.497 60 G N 1.700 110.519 108.800 0.032 0.000 2.622 60 G HA2 -0.470 3.490 3.960 0.001 0.000 0.307 60 G HA3 -0.470 3.490 3.960 0.001 0.000 0.307 60 G C 0.679 175.600 174.900 0.035 0.000 1.226 60 G CA 0.663 45.789 45.100 0.043 0.000 0.997 60 G HN 0.341 nan 8.290 nan 0.000 0.551 61 M N 1.479 121.092 119.600 0.022 0.000 2.267 61 M HA 0.170 4.650 4.480 0.001 0.000 0.263 61 M C 2.673 178.984 176.300 0.018 0.000 1.063 61 M CA 2.756 58.066 55.300 0.017 0.000 1.090 61 M CB -0.689 31.914 32.600 0.006 0.000 1.392 61 M HN 1.226 nan 8.290 nan 0.000 0.422 62 A N -0.379 122.450 122.820 0.015 0.000 2.119 62 A HA -0.037 4.283 4.320 0.001 0.000 0.217 62 A C 1.199 178.793 177.584 0.017 0.000 1.153 62 A CA 0.654 52.699 52.037 0.013 0.000 0.692 62 A CB -0.830 18.175 19.000 0.008 0.000 0.799 62 A HN 0.575 nan 8.150 nan 0.000 0.458 63 N N 0.887 119.601 118.700 0.023 0.000 2.415 63 N HA 0.036 4.777 4.740 0.001 0.000 0.246 63 N C -0.419 175.114 175.510 0.038 0.000 1.078 63 N CA -0.153 52.913 53.050 0.026 0.000 0.942 63 N CB 0.599 39.102 38.487 0.027 0.000 1.140 63 N HN 0.162 nan 8.380 nan 0.000 0.501 64 D N 3.429 123.850 120.400 0.034 0.000 2.149 64 D HA -0.161 4.480 4.640 0.001 0.000 0.198 64 D C 1.153 177.488 176.300 0.058 0.000 0.990 64 D CA 1.410 55.434 54.000 0.041 0.000 0.839 64 D CB 0.436 41.255 40.800 0.032 0.000 0.948 64 D HN 0.611 nan 8.370 nan 0.000 0.460 65 K N 0.027 120.464 120.400 0.060 0.000 2.097 65 K HA -0.094 4.226 4.320 0.001 0.000 0.205 65 K C 2.069 178.743 176.600 0.124 0.000 1.050 65 K CA 0.288 56.624 56.287 0.083 0.000 0.938 65 K CB -0.106 32.433 32.500 0.065 0.000 0.718 65 K HN 0.030 nan 8.250 nan 0.000 0.442 66 L N 1.475 122.764 121.223 0.109 0.000 2.093 66 L HA -0.103 4.237 4.340 0.001 0.000 0.208 66 L C 2.312 179.278 176.870 0.160 0.000 1.085 66 L CA 1.548 56.479 54.840 0.151 0.000 0.755 66 L CB -0.345 41.785 42.059 0.118 0.000 0.904 66 L HN 0.006 nan 8.230 nan 0.000 0.435 67 R N -0.815 119.747 120.500 0.103 0.000 2.075 67 R HA -0.101 4.239 4.340 0.001 0.000 0.232 67 R C 2.177 178.529 176.300 0.086 0.000 1.126 67 R CA 1.359 57.505 56.100 0.077 0.000 0.963 67 R CB -0.736 29.595 30.300 0.051 0.000 0.858 67 R HN 0.519 nan 8.270 nan 0.000 0.435 68 G N -0.712 108.148 108.800 0.100 0.000 2.422 68 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 68 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 68 G C 1.240 176.213 174.900 0.121 0.000 1.146 68 G CA 1.265 46.424 45.100 0.097 0.000 0.769 68 G HN 0.526 nan 8.290 nan 0.000 0.547 69 H N 0.870 119.989 119.070 0.082 0.000 2.357 69 H HA 0.021 4.578 4.556 0.001 0.000 0.301 69 H C 2.683 178.061 175.328 0.084 0.000 1.082 69 H CA 1.992 58.101 56.048 0.102 0.000 1.342 69 H CB -0.100 29.744 29.762 0.135 0.000 1.389 69 H HN 0.263 nan 8.280 nan 0.000 0.511 70 S N 0.027 115.715 115.700 -0.021 0.000 2.368 70 S HA -0.100 4.371 4.470 0.001 0.000 0.225 70 S C 2.276 176.825 174.600 -0.084 0.000 1.030 70 S CA 1.349 59.492 58.200 -0.095 0.000 0.999 70 S CB -0.217 62.986 63.200 0.005 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.404 121.972 120.570 -0.002 0.000 2.226 71 I HA -0.179 3.991 4.170 0.001 0.000 0.245 71 I C 2.463 178.668 176.117 0.147 0.000 1.100 71 I CA 1.161 62.501 61.300 0.068 0.000 1.374 71 I CB -0.809 37.262 38.000 0.118 0.000 1.057 71 I HN 0.270 nan 8.210 nan 0.000 0.413 72 T N 1.386 115.992 114.554 0.088 0.000 2.788 72 T HA -0.188 4.162 4.350 0.001 0.000 0.268 72 T C 1.967 176.679 174.700 0.020 0.000 1.044 72 T CA 1.193 63.359 62.100 0.110 0.000 1.139 72 T CB -0.359 68.538 68.868 0.049 0.000 0.867 72 T HN 0.332 nan 8.240 nan 0.000 0.454 73 L N 0.422 121.555 121.223 -0.149 0.000 2.079 73 L HA -0.104 4.236 4.340 0.001 0.000 0.210 73 L C 2.240 179.010 176.870 -0.166 0.000 1.081 73 L CA 1.345 56.057 54.840 -0.213 0.000 0.752 73 L CB -0.327 41.555 42.059 -0.294 0.000 0.896 73 L HN 0.195 nan 8.230 nan 0.000 0.433 74 M N -1.393 118.148 119.600 -0.098 0.000 2.296 74 M HA -0.190 4.290 4.480 0.001 0.000 0.265 74 M C 2.023 178.245 176.300 -0.130 0.000 1.064 74 M CA 1.541 56.804 55.300 -0.061 0.000 1.109 74 M CB -1.074 31.471 32.600 -0.091 0.000 1.396 74 M HN 0.305 nan 8.290 nan 0.000 0.430 75 Y N 0.070 120.352 120.300 -0.031 0.000 2.516 75 Y HA 0.064 4.615 4.550 0.001 0.000 0.291 75 Y C 2.452 178.244 175.900 -0.180 0.000 1.131 75 Y CA 0.936 59.017 58.100 -0.031 0.000 1.281 75 Y CB -0.605 37.856 38.460 0.001 0.000 1.013 75 Y HN 0.243 nan 8.280 nan 0.000 0.554 76 A N -0.233 122.428 122.820 -0.265 0.000 1.929 76 A HA -0.076 4.245 4.320 0.001 0.000 0.216 76 A C 2.111 179.088 177.584 -1.012 0.000 1.176 76 A CA 1.107 52.685 52.037 -0.766 0.000 0.628 76 A CB -0.789 17.488 19.000 -1.205 0.000 0.816 76 A HN 0.438 nan 8.150 nan 0.000 0.444 77 L N -1.001 119.818 121.223 -0.673 0.000 2.109 77 L HA -0.185 4.155 4.340 0.001 0.000 0.207 77 L C 2.811 179.259 176.870 -0.704 0.000 1.086 77 L CA 1.565 56.028 54.840 -0.628 0.000 0.760 77 L CB -0.450 41.303 42.059 -0.510 0.000 0.910 77 L HN 0.478 nan 8.230 nan 0.000 0.437 78 Q N 0.747 120.235 119.800 -0.520 0.000 2.096 78 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 78 Q C 1.980 177.875 176.000 -0.174 0.000 0.982 78 Q CA 1.850 57.486 55.803 -0.279 0.000 0.850 78 Q CB -0.259 28.523 28.738 0.073 0.000 0.901 78 Q HN 0.324 nan 8.270 nan 0.000 0.422 79 N N -0.572 118.032 118.700 -0.161 0.000 2.043 79 N HA -0.156 4.584 4.740 0.001 0.000 0.193 79 N C 1.367 176.897 175.510 0.033 0.000 1.037 79 N CA 1.590 54.614 53.050 -0.043 0.000 0.851 79 N CB -0.383 38.091 38.487 -0.022 0.000 1.027 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.425 121.329 119.950 -0.076 0.000 2.091 80 F HA -0.127 4.400 4.527 0.000 0.000 0.299 80 F C 2.405 178.106 175.800 -0.166 0.000 1.103 80 F CA 0.409 58.344 58.000 -0.108 0.000 1.228 80 F CB -0.985 37.933 39.000 -0.136 0.000 0.984 80 F HN 0.052 nan 8.300 nan 0.000 0.477 81 I N 0.270 120.796 120.570 -0.073 0.000 2.208 81 I HA -0.267 3.904 4.170 0.001 0.000 0.245 81 I C 1.924 178.008 176.117 -0.055 0.000 1.097 81 I CA 1.565 62.769 61.300 -0.160 0.000 1.363 81 I CB -1.263 36.516 38.000 -0.367 0.000 1.051 81 I HN 0.108 nan 8.210 nan 0.000 0.413 82 D N 0.400 120.789 120.400 -0.018 0.000 2.264 82 D HA -0.136 4.504 4.640 0.001 0.000 0.208 82 D C 1.908 178.227 176.300 0.032 0.000 0.966 82 D CA 0.751 54.767 54.000 0.026 0.000 0.864 82 D CB -0.038 40.792 40.800 0.050 0.000 0.933 82 D HN 0.382 nan 8.370 nan 0.000 0.499 83 Q N -0.183 119.641 119.800 0.040 0.000 2.319 83 Q HA 0.169 4.509 4.340 0.001 0.000 0.202 83 Q C 2.202 178.204 176.000 0.003 0.000 0.896 83 Q CA -0.130 55.695 55.803 0.037 0.000 0.942 83 Q CB 0.264 29.044 28.738 0.070 0.000 1.083 83 Q HN 0.375 nan 8.270 nan 0.000 0.510 84 L N 0.646 121.859 121.223 -0.017 0.000 2.187 84 L HA -0.211 4.129 4.340 0.001 0.000 0.213 84 L C 1.476 178.329 176.870 -0.030 0.000 1.100 84 L CA 1.097 55.910 54.840 -0.044 0.000 0.765 84 L CB -0.254 41.766 42.059 -0.064 0.000 0.904 84 L HN 0.131 nan 8.230 nan 0.000 0.437 85 D N -0.382 120.011 120.400 -0.011 0.000 2.178 85 D HA -0.100 4.541 4.640 0.001 0.000 0.202 85 D C 0.924 177.224 176.300 -0.001 0.000 0.974 85 D CA 0.936 54.934 54.000 -0.004 0.000 0.841 85 D CB -0.052 40.752 40.800 0.007 0.000 0.953 85 D HN 0.181 nan 8.370 nan 0.000 0.478 86 N N 0.439 119.140 118.700 0.002 0.000 2.569 86 N HA 0.090 4.830 4.740 0.001 0.000 0.254 86 N C -1.983 173.528 175.510 0.002 0.000 1.004 86 N CA -1.778 51.277 53.050 0.008 0.000 0.904 86 N CB 2.247 40.744 38.487 0.017 0.000 1.165 86 N HN -0.189 nan 8.380 nan 0.000 0.513 87 P HA -0.125 nan 4.420 nan 0.000 0.218 87 P C 0.450 177.747 177.300 -0.005 0.000 1.148 87 P CA 1.126 64.218 63.100 -0.014 0.000 0.822 87 P CB 0.640 32.352 31.700 0.020 0.000 0.784 88 D N 0.009 120.443 120.400 0.057 0.000 2.144 88 D HA -0.126 4.514 4.640 0.001 0.000 0.200 88 D C 1.502 177.821 176.300 0.033 0.000 0.978 88 D CA 1.070 55.124 54.000 0.089 0.000 0.833 88 D CB -0.337 40.523 40.800 0.099 0.000 0.961 88 D HN 0.194 nan 8.370 nan 0.000 0.470 89 D N 0.276 120.689 120.400 0.020 0.000 2.194 89 D HA -0.065 4.575 4.640 0.001 0.000 0.204 89 D C 2.188 178.495 176.300 0.013 0.000 0.964 89 D CA 0.056 54.068 54.000 0.021 0.000 0.846 89 D CB -0.144 40.673 40.800 0.029 0.000 0.962 89 D HN 0.122 nan 8.370 nan 0.000 0.490 90 L N 0.840 122.054 121.223 -0.015 0.000 2.017 90 L HA -0.137 4.203 4.340 0.001 0.000 0.208 90 L C 2.160 178.973 176.870 -0.095 0.000 1.073 90 L CA 1.408 56.225 54.840 -0.038 0.000 0.745 90 L CB -0.573 41.431 42.059 -0.092 0.000 0.894 90 L HN -0.152 nan 8.230 nan 0.000 0.432 91 V N -0.047 119.767 119.914 -0.166 0.000 2.287 91 V HA -0.369 3.751 4.120 0.001 0.000 0.248 91 V C 2.924 178.941 176.094 -0.128 0.000 1.053 91 V CA 1.815 63.963 62.300 -0.253 0.000 1.027 91 V CB -1.090 30.434 31.823 -0.498 0.000 0.646 91 V HN 0.878 nan 8.190 nan 0.000 0.447 92 C N 0.653 119.920 119.300 -0.055 0.000 2.435 92 C HA -0.039 4.422 4.460 0.001 0.000 0.279 92 C C 2.607 177.597 174.990 0.001 0.000 1.321 92 C CA 0.766 59.774 59.018 -0.018 0.000 1.752 92 C CB -1.526 26.216 27.740 0.004 0.000 1.959 92 C HN 0.501 nan 8.230 nan 0.000 0.500 93 V N -0.032 119.914 119.914 0.054 0.000 2.591 93 V HA 0.023 4.144 4.120 0.001 0.000 0.249 93 V C 2.422 178.687 176.094 0.284 0.000 1.053 93 V CA 1.770 64.155 62.300 0.142 0.000 1.068 93 V CB -1.299 30.686 31.823 0.272 0.000 0.689 93 V HN 0.405 nan 8.190 nan 0.000 0.462 94 V N 1.056 121.075 119.914 0.174 0.000 2.358 94 V HA -0.210 3.910 4.120 0.001 0.000 0.246 94 V C 2.792 178.929 176.094 0.071 0.000 1.047 94 V CA 2.496 64.847 62.300 0.084 0.000 1.035 94 V CB -0.728 30.948 31.823 -0.244 0.000 0.658 94 V HN 0.612 nan 8.190 nan 0.000 0.452 95 E N -0.240 119.955 120.200 -0.007 0.000 2.150 95 E HA -0.220 4.130 4.350 0.001 0.000 0.193 95 E C 2.271 178.868 176.600 -0.004 0.000 0.985 95 E CA 0.774 57.162 56.400 -0.020 0.000 0.814 95 E CB -0.138 29.539 29.700 -0.038 0.000 0.752 95 E HN 0.362 nan 8.360 nan 0.000 0.466 96 K N 0.898 121.277 120.400 -0.035 0.000 2.026 96 K HA -0.136 4.185 4.320 0.001 0.000 0.208 96 K C 1.764 178.293 176.600 -0.117 0.000 1.048 96 K CA 1.256 57.459 56.287 -0.139 0.000 0.929 96 K CB -0.217 32.107 32.500 -0.294 0.000 0.713 96 K HN 0.074 nan 8.250 nan 0.000 0.439 97 F N 1.063 121.098 119.950 0.142 0.000 2.325 97 F HA 0.018 4.545 4.527 0.001 0.000 0.299 97 F C 2.398 178.336 175.800 0.231 0.000 1.090 97 F CA 0.814 58.944 58.000 0.216 0.000 1.392 97 F CB -0.644 38.550 39.000 0.323 0.000 1.053 97 F HN 0.109 nan 8.300 nan 0.000 0.521 98 A N -0.160 122.801 122.820 0.235 0.000 1.933 98 A HA -0.113 4.207 4.320 0.001 0.000 0.218 98 A C 2.368 180.021 177.584 0.115 0.000 1.175 98 A CA 1.780 53.872 52.037 0.091 0.000 0.628 98 A CB -1.152 17.831 19.000 -0.029 0.000 0.814 98 A HN 0.157 nan 8.150 nan 0.000 0.444 99 V N 0.782 120.744 119.914 0.079 0.000 2.407 99 V HA -0.308 3.813 4.120 0.001 0.000 0.248 99 V C 2.095 178.221 176.094 0.053 0.000 1.055 99 V CA 2.269 64.596 62.300 0.044 0.000 1.049 99 V CB -1.227 30.600 31.823 0.007 0.000 0.662 99 V HN 0.653 nan 8.190 nan 0.000 0.455 100 N N -0.722 118.030 118.700 0.088 0.000 2.272 100 N HA -0.181 4.559 4.740 0.001 0.000 0.185 100 N C 1.698 177.139 175.510 -0.114 0.000 1.014 100 N CA 1.361 54.418 53.050 0.012 0.000 0.870 100 N CB -0.148 38.386 38.487 0.079 0.000 0.975 100 N HN 0.633 nan 8.380 nan 0.000 0.433 101 H N -0.419 118.698 119.070 0.079 0.000 2.486 101 H HA 0.224 4.780 4.556 0.001 0.000 0.287 101 H C 1.762 177.085 175.328 -0.008 0.000 1.010 101 H CA 0.333 56.408 56.048 0.045 0.000 1.324 101 H CB 0.258 30.074 29.762 0.090 0.000 1.446 101 H HN 0.120 nan 8.280 nan 0.000 0.537 102 I N 0.674 121.298 120.570 0.090 0.000 2.286 102 I HA -0.247 3.923 4.170 0.001 0.000 0.248 102 I C 2.287 178.414 176.117 0.016 0.000 1.115 102 I CA 1.739 63.061 61.300 0.037 0.000 1.392 102 I CB -0.312 37.702 38.000 0.022 0.000 1.065 102 I HN 0.422 nan 8.210 nan 0.000 0.418 103 T N -1.618 112.940 114.554 0.006 0.000 2.962 103 T HA -0.136 4.215 4.350 0.001 0.000 0.270 103 T C 1.800 176.492 174.700 -0.012 0.000 1.088 103 T CA 0.835 62.933 62.100 -0.004 0.000 1.127 103 T CB -0.220 68.641 68.868 -0.011 0.000 0.883 103 T HN 0.101 nan 8.240 nan 0.000 0.493 104 R N 0.771 121.250 120.500 -0.035 0.000 2.334 104 R HA 0.308 4.648 4.340 0.001 0.000 0.220 104 R C 0.384 176.659 176.300 -0.041 0.000 0.917 104 R CA -0.134 55.932 56.100 -0.055 0.000 1.073 104 R CB -0.182 30.033 30.300 -0.142 0.000 1.056 104 R HN 0.199 nan 8.270 nan 0.000 0.506 105 K N 0.179 120.573 120.400 -0.010 0.000 3.192 105 K HA -0.156 4.165 4.320 0.001 0.000 0.278 105 K C -0.704 175.873 176.600 -0.039 0.000 1.164 105 K CA 0.554 56.853 56.287 0.020 0.000 0.816 105 K CB -1.454 31.106 32.500 0.100 0.000 1.256 105 K HN 0.126 nan 8.250 nan 0.000 0.497 106 I N 1.708 122.230 120.570 -0.080 0.000 2.304 106 I HA 0.081 4.251 4.170 0.001 0.000 0.291 106 I C 1.465 177.592 176.117 0.017 0.000 1.018 106 I CA -0.278 60.965 61.300 -0.095 0.000 1.260 106 I CB 1.037 39.032 38.000 -0.009 0.000 1.390 106 I HN 0.168 nan 8.210 nan 0.000 0.475 107 S N 4.968 120.689 115.700 0.035 0.000 2.645 107 S HA 0.510 4.980 4.470 0.001 0.000 0.266 107 S C 1.291 175.933 174.600 0.069 0.000 1.258 107 S CA -0.059 58.169 58.200 0.047 0.000 0.990 107 S CB 1.582 64.817 63.200 0.058 0.000 0.967 107 S HN 0.671 nan 8.310 nan 0.000 0.556 108 A N 1.238 124.082 122.820 0.040 0.000 1.933 108 A HA 0.148 4.469 4.320 0.001 0.000 0.218 108 A C 2.377 180.024 177.584 0.105 0.000 1.175 108 A CA 1.804 53.868 52.037 0.046 0.000 0.628 108 A CB -1.703 17.301 19.000 0.006 0.000 0.814 108 A HN 1.329 nan 8.150 nan 0.000 0.444 109 A N -0.351 122.520 122.820 0.084 0.000 1.902 109 A HA -0.170 4.151 4.320 0.001 0.000 0.217 109 A C 1.971 179.619 177.584 0.106 0.000 1.181 109 A CA 1.608 53.697 52.037 0.086 0.000 0.623 109 A CB -0.470 18.571 19.000 0.069 0.000 0.818 109 A HN 0.611 nan 8.150 nan 0.000 0.443 110 E N -1.655 118.616 120.200 0.119 0.000 2.152 110 E HA -0.109 4.241 4.350 0.001 0.000 0.192 110 E C 1.715 178.390 176.600 0.125 0.000 0.983 110 E CA 0.788 57.262 56.400 0.123 0.000 0.818 110 E CB -0.200 29.577 29.700 0.127 0.000 0.758 110 E HN 0.690 nan 8.360 nan 0.000 0.467 111 F N 1.269 121.217 119.950 -0.003 0.000 2.171 111 F HA -0.072 4.455 4.527 0.001 0.000 0.300 111 F C 2.157 177.953 175.800 -0.006 0.000 1.090 111 F CA 1.585 59.569 58.000 -0.026 0.000 1.293 111 F CB -0.280 38.676 39.000 -0.073 0.000 1.013 111 F HN -0.050 nan 8.300 nan 0.000 0.486 112 G N -0.095 108.808 108.800 0.171 0.000 2.535 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 112 G C 1.597 176.504 174.900 0.012 0.000 1.122 112 G CA 0.420 45.576 45.100 0.093 0.000 0.769 112 G HN 0.339 nan 8.290 nan 0.000 0.549 113 K N -0.500 119.898 120.400 -0.004 0.000 2.442 113 K HA 0.051 4.372 4.320 0.001 0.000 0.198 113 K C 1.886 178.449 176.600 -0.063 0.000 1.042 113 K CA 0.112 56.394 56.287 -0.008 0.000 0.958 113 K CB -0.010 32.508 32.500 0.029 0.000 0.766 113 K HN 0.321 nan 8.250 nan 0.000 0.474 114 I N 1.652 122.137 120.570 -0.142 0.000 2.928 114 I HA -0.161 4.009 4.170 0.001 0.000 0.266 114 I C 1.052 177.101 176.117 -0.112 0.000 1.234 114 I CA 1.088 62.277 61.300 -0.185 0.000 1.483 114 I CB -0.224 37.568 38.000 -0.347 0.000 1.097 114 I HN 0.139 nan 8.210 nan 0.000 0.455 115 N N -0.008 118.659 118.700 -0.055 0.000 2.166 115 N HA -0.141 4.600 4.740 0.001 0.000 0.186 115 N C 1.943 177.445 175.510 -0.012 0.000 1.019 115 N CA 1.088 54.134 53.050 -0.007 0.000 0.856 115 N CB -0.383 38.121 38.487 0.028 0.000 0.993 115 N HN 0.493 nan 8.380 nan 0.000 0.426 116 G N 1.687 110.474 108.800 -0.021 0.000 2.453 116 G HA2 -0.155 3.805 3.960 0.001 0.000 0.215 116 G HA3 -0.155 3.805 3.960 0.001 0.000 0.215 116 G C -0.794 174.082 174.900 -0.040 0.000 1.201 116 G CA 0.618 45.707 45.100 -0.018 0.000 0.784 116 G HN 0.261 nan 8.290 nan 0.000 0.545 117 P HA -0.056 nan 4.420 nan 0.000 0.215 117 P C 1.945 179.179 177.300 -0.109 0.000 1.153 117 P CA 0.775 63.815 63.100 -0.100 0.000 0.853 117 P CB -0.054 31.560 31.700 -0.143 0.000 0.788 118 I N -0.567 119.935 120.570 -0.114 0.000 2.226 118 I HA -0.276 3.895 4.170 0.001 0.000 0.245 118 I C 2.454 178.514 176.117 -0.094 0.000 1.100 118 I CA 1.557 62.770 61.300 -0.144 0.000 1.374 118 I CB -0.424 37.497 38.000 -0.132 0.000 1.057 118 I HN -0.048 nan 8.210 nan 0.000 0.413 119 K N 1.345 121.727 120.400 -0.030 0.000 2.057 119 K HA -0.194 4.127 4.320 0.001 0.000 0.207 119 K C 2.123 178.724 176.600 0.002 0.000 1.049 119 K CA 1.411 57.706 56.287 0.015 0.000 0.931 119 K CB 0.070 32.591 32.500 0.035 0.000 0.714 119 K HN 0.183 nan 8.250 nan 0.000 0.440 120 K N 0.066 120.452 120.400 -0.022 0.000 2.025 120 K HA -0.094 4.227 4.320 0.001 0.000 0.207 120 K C 2.002 178.580 176.600 -0.037 0.000 1.049 120 K CA 1.448 57.721 56.287 -0.024 0.000 0.933 120 K CB -0.030 32.450 32.500 -0.034 0.000 0.714 120 K HN -0.003 nan 8.250 nan 0.000 0.438 121 V N 1.971 121.842 119.914 -0.072 0.000 2.427 121 V HA -0.213 3.908 4.120 0.001 0.000 0.248 121 V C 2.229 178.275 176.094 -0.079 0.000 1.051 121 V CA 1.455 63.700 62.300 -0.093 0.000 1.048 121 V CB -0.407 31.329 31.823 -0.145 0.000 0.666 121 V HN 0.270 nan 8.190 nan 0.000 0.456 122 L N 0.127 121.304 121.223 -0.075 0.000 2.046 122 L HA -0.150 4.190 4.340 0.001 0.000 0.208 122 L C 2.748 179.677 176.870 0.099 0.000 1.077 122 L CA 1.564 56.391 54.840 -0.022 0.000 0.747 122 L CB -0.776 41.290 42.059 0.012 0.000 0.896 122 L HN 0.363 nan 8.230 nan 0.000 0.432 123 A N 0.111 122.973 122.820 0.070 0.000 1.933 123 A HA -0.224 4.097 4.320 0.001 0.000 0.218 123 A C 2.464 180.077 177.584 0.048 0.000 1.175 123 A CA 1.959 54.039 52.037 0.071 0.000 0.628 123 A CB -0.683 18.345 19.000 0.046 0.000 0.814 123 A HN 0.538 nan 8.150 nan 0.000 0.444 124 S N -0.885 114.829 115.700 0.023 0.000 2.507 124 S HA -0.028 4.442 4.470 0.001 0.000 0.235 124 S C 1.199 175.812 174.600 0.022 0.000 0.988 124 S CA 1.051 59.256 58.200 0.008 0.000 0.944 124 S CB -0.048 63.143 63.200 -0.016 0.000 0.762 124 S HN 0.444 nan 8.310 nan 0.000 0.526 125 K N 1.226 121.668 120.400 0.070 0.000 2.373 125 K HA 0.270 4.590 4.320 0.001 0.000 0.202 125 K C 0.246 176.944 176.600 0.163 0.000 1.025 125 K CA -0.089 56.277 56.287 0.131 0.000 1.115 125 K CB -0.321 32.276 32.500 0.161 0.000 0.858 125 K HN 0.331 nan 8.250 nan 0.000 0.525 126 N N 0.441 119.179 118.700 0.064 0.000 2.869 126 N HA -0.173 4.567 4.740 0.001 0.000 0.249 126 N C -1.496 173.868 175.510 -0.243 0.000 1.104 126 N CA 0.353 53.352 53.050 -0.085 0.000 0.760 126 N CB -1.569 36.816 38.487 -0.171 0.000 1.108 126 N HN 0.077 nan 8.380 nan 0.000 0.555 127 F N 0.475 120.393 119.950 -0.055 0.000 2.402 127 F HA 0.603 5.130 4.527 0.001 0.000 0.355 127 F C 1.535 177.414 175.800 0.130 0.000 1.123 127 F CA 0.062 58.035 58.000 -0.044 0.000 1.021 127 F CB 1.411 40.267 39.000 -0.240 0.000 1.160 127 F HN 0.011 nan 8.300 nan 0.000 0.451 128 G N 1.810 110.817 108.800 0.345 0.000 2.508 128 G HA2 0.084 4.044 3.960 0.001 0.000 0.278 128 G HA3 0.084 4.044 3.960 0.001 0.000 0.278 128 G C 0.406 175.462 174.900 0.260 0.000 1.389 128 G CA -0.385 44.862 45.100 0.245 0.000 1.050 128 G HN 0.547 nan 8.290 nan 0.000 0.522 129 D N -0.748 119.742 120.400 0.151 0.000 2.172 129 D HA -0.156 4.484 4.640 0.001 0.000 0.196 129 D C 2.152 178.512 176.300 0.101 0.000 0.999 129 D CA 1.347 55.416 54.000 0.115 0.000 0.856 129 D CB 0.037 40.877 40.800 0.067 0.000 0.934 129 D HN 0.510 nan 8.370 nan 0.000 0.453 130 K N -0.314 120.118 120.400 0.053 0.000 2.020 130 K HA -0.237 4.083 4.320 0.001 0.000 0.212 130 K C 1.870 178.409 176.600 -0.102 0.000 1.050 130 K CA 1.362 57.596 56.287 -0.089 0.000 0.929 130 K CB -0.284 32.070 32.500 -0.243 0.000 0.714 130 K HN 0.233 nan 8.250 nan 0.000 0.443 131 Y N 0.161 120.577 120.300 0.193 0.000 2.263 131 Y HA -0.033 4.518 4.550 0.000 0.000 0.292 131 Y C 2.425 178.516 175.900 0.318 0.000 1.130 131 Y CA 1.002 59.270 58.100 0.280 0.000 1.179 131 Y CB -0.415 38.276 38.460 0.385 0.000 0.998 131 Y HN 0.224 nan 8.280 nan 0.000 0.532 132 A N 0.463 123.500 122.820 0.362 0.000 1.933 132 A HA -0.230 4.090 4.320 0.001 0.000 0.218 132 A C 1.929 179.647 177.584 0.223 0.000 1.175 132 A CA 2.011 54.212 52.037 0.273 0.000 0.628 132 A CB -0.938 18.166 19.000 0.173 0.000 0.814 132 A HN 0.611 nan 8.150 nan 0.000 0.444 133 N N -0.029 118.758 118.700 0.145 0.000 2.244 133 N HA -0.036 4.704 4.740 0.001 0.000 0.183 133 N C 1.948 177.494 175.510 0.061 0.000 1.016 133 N CA 0.813 53.913 53.050 0.082 0.000 0.866 133 N CB -0.210 38.298 38.487 0.036 0.000 0.980 133 N HN 0.508 nan 8.380 nan 0.000 0.430 134 A N 0.615 123.467 122.820 0.054 0.000 1.902 134 A HA -0.128 4.193 4.320 0.001 0.000 0.217 134 A C 1.612 179.132 177.584 -0.105 0.000 1.181 134 A CA 1.003 53.006 52.037 -0.057 0.000 0.623 134 A CB -0.950 17.993 19.000 -0.095 0.000 0.818 134 A HN 0.415 nan 8.150 nan 0.000 0.443 135 W N -0.299 121.027 121.300 0.043 0.000 2.425 135 W HA 0.065 4.725 4.660 0.000 0.000 0.277 135 W C 2.635 179.163 176.519 0.015 0.000 1.231 135 W CA 1.125 58.488 57.345 0.031 0.000 1.248 135 W CB -0.041 29.445 29.460 0.044 0.000 1.117 135 W HN 0.395 nan 8.180 nan 0.000 0.568 136 A N 0.242 123.180 122.820 0.196 0.000 1.969 136 A HA -0.176 4.145 4.320 0.001 0.000 0.218 136 A C 1.917 179.533 177.584 0.055 0.000 1.169 136 A CA 1.415 53.524 52.037 0.120 0.000 0.635 136 A CB -0.457 18.597 19.000 0.090 0.000 0.810 136 A HN 0.264 nan 8.150 nan 0.000 0.445 137 K N -0.987 119.415 120.400 0.003 0.000 2.155 137 K HA -0.041 4.279 4.320 0.001 0.000 0.203 137 K C 1.847 178.398 176.600 -0.082 0.000 1.052 137 K CA 1.117 57.377 56.287 -0.047 0.000 0.948 137 K CB -0.255 32.199 32.500 -0.075 0.000 0.728 137 K HN 0.412 nan 8.250 nan 0.000 0.448 138 L N 0.924 122.082 121.223 -0.108 0.000 2.072 138 L HA -0.096 4.244 4.340 0.001 0.000 0.205 138 L C 1.956 178.781 176.870 -0.076 0.000 1.079 138 L CA 1.378 56.124 54.840 -0.157 0.000 0.752 138 L CB -0.306 41.608 42.059 -0.241 0.000 0.906 138 L HN -0.158 nan 8.230 nan 0.000 0.436 139 V N 0.330 120.282 119.914 0.063 0.000 2.490 139 V HA -0.277 3.843 4.120 0.001 0.000 0.250 139 V C 2.780 178.921 176.094 0.077 0.000 1.061 139 V CA 1.494 63.889 62.300 0.159 0.000 1.064 139 V CB -1.286 30.666 31.823 0.214 0.000 0.670 139 V HN 0.605 nan 8.190 nan 0.000 0.461 140 A N -0.401 122.428 122.820 0.015 0.000 2.015 140 A HA -0.116 4.205 4.320 0.001 0.000 0.219 140 A C 2.329 179.861 177.584 -0.086 0.000 1.163 140 A CA 1.708 53.733 52.037 -0.020 0.000 0.646 140 A CB -0.442 18.546 19.000 -0.021 0.000 0.806 140 A HN 0.375 nan 8.150 nan 0.000 0.448 141 V N -0.543 119.289 119.914 -0.137 0.000 2.427 141 V HA -0.190 3.930 4.120 0.001 0.000 0.248 141 V C 2.518 178.469 176.094 -0.240 0.000 1.051 141 V CA 1.866 64.045 62.300 -0.201 0.000 1.048 141 V CB -0.641 31.021 31.823 -0.268 0.000 0.666 141 V HN 0.378 nan 8.190 nan 0.000 0.456 142 V N -0.364 119.386 119.914 -0.273 0.000 2.358 142 V HA -0.283 3.837 4.120 0.001 0.000 0.246 142 V C 2.443 178.302 176.094 -0.392 0.000 1.047 142 V CA 1.826 63.898 62.300 -0.380 0.000 1.035 142 V CB -0.759 30.752 31.823 -0.519 0.000 0.658 142 V HN 0.560 nan 8.190 nan 0.000 0.452 143 Q N 0.107 119.742 119.800 -0.274 0.000 2.135 143 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 143 Q C 2.348 178.266 176.000 -0.137 0.000 0.981 143 Q CA 1.737 57.431 55.803 -0.181 0.000 0.856 143 Q CB -0.424 28.291 28.738 -0.037 0.000 0.902 143 Q HN 0.676 nan 8.270 nan 0.000 0.425 144 A N 0.578 123.322 122.820 -0.126 0.000 2.121 144 A HA 0.006 4.326 4.320 0.001 0.000 0.218 144 A C 2.004 179.529 177.584 -0.099 0.000 1.154 144 A CA 1.364 53.345 52.037 -0.095 0.000 0.679 144 A CB -0.273 18.672 19.000 -0.092 0.000 0.795 144 A HN 0.359 nan 8.150 nan 0.000 0.458 145 A N -1.154 121.583 122.820 -0.138 0.000 2.308 145 A HA 0.547 4.868 4.320 0.001 0.000 0.217 145 A C 0.865 178.386 177.584 -0.105 0.000 1.216 145 A CA -0.219 51.747 52.037 -0.117 0.000 0.864 145 A CB -0.103 18.816 19.000 -0.136 0.000 0.902 145 A HN 0.400 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.148 121.223 -0.126 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 146 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502