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 1jwn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV 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 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 5.965 125.878 119.914 -0.000 0.000 2.719 3 V HA 0.107 4.224 4.120 -0.005 0.000 0.252 3 V C 1.398 177.395 176.094 -0.161 0.000 1.065 3 V CA 1.538 63.773 62.300 -0.108 0.000 1.086 3 V CB -0.721 30.999 31.823 -0.171 0.000 0.700 3 V HN 0.935 nan 8.190 nan 0.000 0.467 4 Y N 0.592 120.855 120.300 -0.061 0.000 2.200 4 Y HA -0.119 4.428 4.550 -0.005 0.000 0.290 4 Y C 2.436 178.303 175.900 -0.056 0.000 1.137 4 Y CA 2.083 60.148 58.100 -0.058 0.000 1.163 4 Y CB -0.228 38.205 38.460 -0.046 0.000 0.988 4 Y HN 0.329 nan 8.280 nan 0.000 0.518 5 D N -0.550 119.905 120.400 0.093 0.000 2.178 5 D HA -0.133 4.504 4.640 -0.005 0.000 0.202 5 D C 2.199 178.491 176.300 -0.013 0.000 0.974 5 D CA 1.206 55.226 54.000 0.034 0.000 0.841 5 D CB -0.388 40.426 40.800 0.023 0.000 0.953 5 D HN 0.328 nan 8.370 nan 0.000 0.478 6 A N 0.875 123.670 122.820 -0.042 0.000 1.898 6 A HA -0.021 4.297 4.320 -0.005 0.000 0.216 6 A C 2.285 179.808 177.584 -0.103 0.000 1.181 6 A CA 2.028 54.020 52.037 -0.075 0.000 0.620 6 A CB -0.700 18.241 19.000 -0.099 0.000 0.819 6 A HN 0.223 nan 8.150 nan 0.000 0.442 7 A N -0.216 122.523 122.820 -0.135 0.000 1.969 7 A HA 0.219 4.536 4.320 -0.005 0.000 0.218 7 A C 2.381 179.905 177.584 -0.100 0.000 1.169 7 A CA 1.739 53.682 52.037 -0.158 0.000 0.635 7 A CB -0.847 18.018 19.000 -0.225 0.000 0.810 7 A HN 1.073 nan 8.150 nan 0.000 0.445 8 A N -1.163 121.624 122.820 -0.054 0.000 2.125 8 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 8 A C 1.906 179.464 177.584 -0.042 0.000 1.156 8 A CA 1.331 53.350 52.037 -0.030 0.000 0.671 8 A CB -0.325 18.674 19.000 -0.002 0.000 0.794 8 A HN 0.477 nan 8.150 nan 0.000 0.459 9 Q N -0.511 119.256 119.800 -0.054 0.000 2.472 9 Q HA 0.101 4.438 4.340 -0.005 0.000 0.208 9 Q C 0.109 176.067 176.000 -0.069 0.000 0.958 9 Q CA 0.396 56.167 55.803 -0.054 0.000 0.932 9 Q CB -0.169 28.538 28.738 -0.052 0.000 1.007 9 Q HN 0.637 nan 8.270 nan 0.000 0.508 10 L N 2.771 123.943 121.223 -0.085 0.000 2.387 10 L HA 0.102 4.440 4.340 -0.005 0.000 0.267 10 L C 0.784 177.606 176.870 -0.079 0.000 1.197 10 L CA -0.351 54.428 54.840 -0.102 0.000 1.070 10 L CB -0.335 41.644 42.059 -0.133 0.000 1.349 10 L HN 0.028 nan 8.230 nan 0.000 0.422 11 T N -1.919 112.595 114.554 -0.066 0.000 2.732 11 T HA 0.359 4.706 4.350 -0.005 0.000 0.287 11 T C 1.500 176.170 174.700 -0.051 0.000 0.993 11 T CA -0.039 62.030 62.100 -0.051 0.000 0.966 11 T CB 1.621 70.464 68.868 -0.041 0.000 1.047 11 T HN 0.395 nan 8.240 nan 0.000 0.527 12 A N 0.966 123.763 122.820 -0.037 0.000 1.873 12 A HA -0.175 4.143 4.320 -0.005 0.000 0.218 12 A C 2.085 179.650 177.584 -0.032 0.000 1.193 12 A CA 2.107 54.126 52.037 -0.031 0.000 0.629 12 A CB -1.246 17.742 19.000 -0.020 0.000 0.826 12 A HN 0.940 nan 8.150 nan 0.000 0.447 13 D N -0.297 120.082 120.400 -0.033 0.000 2.097 13 D HA -0.107 4.530 4.640 -0.005 0.000 0.195 13 D C 2.141 178.410 176.300 -0.052 0.000 0.989 13 D CA 1.597 55.575 54.000 -0.036 0.000 0.827 13 D CB -0.641 40.135 40.800 -0.040 0.000 0.966 13 D HN 0.249 nan 8.370 nan 0.000 0.456 14 V N 1.673 121.548 119.914 -0.067 0.000 2.287 14 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 14 V C 2.413 178.443 176.094 -0.107 0.000 1.053 14 V CA 1.666 63.910 62.300 -0.092 0.000 1.027 14 V CB -0.437 31.326 31.823 -0.100 0.000 0.646 14 V HN 0.182 nan 8.190 nan 0.000 0.447 15 K N 0.015 120.358 120.400 -0.095 0.000 2.057 15 K HA -0.240 4.078 4.320 -0.005 0.000 0.207 15 K C 2.250 178.818 176.600 -0.053 0.000 1.049 15 K CA 1.535 57.763 56.287 -0.099 0.000 0.931 15 K CB -0.222 32.229 32.500 -0.080 0.000 0.714 15 K HN 0.247 nan 8.250 nan 0.000 0.440 16 K N 1.688 122.077 120.400 -0.018 0.000 2.026 16 K HA -0.157 4.161 4.320 -0.005 0.000 0.208 16 K C 1.506 178.159 176.600 0.089 0.000 1.048 16 K CA 1.851 58.157 56.287 0.032 0.000 0.929 16 K CB -0.175 32.344 32.500 0.033 0.000 0.713 16 K HN 0.036 nan 8.250 nan 0.000 0.439 17 D N 0.210 120.654 120.400 0.073 0.000 2.178 17 D HA -0.129 4.508 4.640 -0.005 0.000 0.201 17 D C 1.919 178.370 176.300 0.252 0.000 0.980 17 D CA 0.918 55.041 54.000 0.205 0.000 0.842 17 D CB -0.078 40.706 40.800 -0.027 0.000 0.948 17 D HN 0.213 nan 8.370 nan 0.000 0.472 18 L N 0.409 121.636 121.223 0.008 0.000 2.017 18 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 18 L C 2.652 179.564 176.870 0.069 0.000 1.073 18 L CA 1.225 55.967 54.840 -0.163 0.000 0.745 18 L CB -0.264 41.537 42.059 -0.430 0.000 0.894 18 L HN -0.034 nan 8.230 nan 0.000 0.432 19 R N -0.074 120.472 120.500 0.077 0.000 2.070 19 R HA -0.160 4.177 4.340 -0.005 0.000 0.233 19 R C 1.974 178.405 176.300 0.218 0.000 1.137 19 R CA 1.670 57.865 56.100 0.158 0.000 0.945 19 R CB -0.465 29.896 30.300 0.101 0.000 0.845 19 R HN 0.330 nan 8.270 nan 0.000 0.430 20 D N 0.239 120.768 120.400 0.214 0.000 2.158 20 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 20 D C 2.056 178.451 176.300 0.158 0.000 0.995 20 D CA 1.947 56.087 54.000 0.233 0.000 0.846 20 D CB -0.232 40.769 40.800 0.335 0.000 0.941 20 D HN 0.261 nan 8.370 nan 0.000 0.456 21 S N -0.685 115.054 115.700 0.064 0.000 2.395 21 S HA -0.126 4.341 4.470 -0.005 0.000 0.225 21 S C 2.031 176.506 174.600 -0.208 0.000 1.027 21 S CA 0.240 58.128 58.200 -0.521 0.000 0.965 21 S CB -0.929 62.085 63.200 -0.311 0.000 0.812 21 S HN 0.510 nan 8.310 nan 0.000 0.482 22 W N 3.112 124.420 121.300 0.013 0.000 2.374 22 W HA -0.047 4.610 4.660 -0.005 0.000 0.288 22 W C 2.043 178.551 176.519 -0.018 0.000 1.218 22 W CA 1.514 58.897 57.345 0.063 0.000 1.245 22 W CB -0.172 29.384 29.460 0.159 0.000 1.126 22 W HN 0.416 nan 8.180 nan 0.000 0.545 23 K N 0.409 120.802 120.400 -0.013 0.000 2.152 23 K HA -0.199 4.118 4.320 -0.005 0.000 0.206 23 K C 1.599 178.087 176.600 -0.188 0.000 1.048 23 K CA 1.886 58.125 56.287 -0.079 0.000 0.933 23 K CB -0.172 32.352 32.500 0.040 0.000 0.721 23 K HN 0.082 nan 8.250 nan 0.000 0.447 24 V N 1.494 121.293 119.914 -0.191 0.000 2.492 24 V HA -0.116 4.001 4.120 -0.005 0.000 0.241 24 V C 2.148 178.060 176.094 -0.304 0.000 1.041 24 V CA 1.270 63.469 62.300 -0.168 0.000 1.057 24 V CB -0.222 31.618 31.823 0.027 0.000 0.711 24 V HN 0.459 nan 8.190 nan 0.000 0.468 25 I N -0.154 120.157 120.570 -0.431 0.000 2.439 25 I HA 0.088 4.256 4.170 -0.005 0.000 0.251 25 I C 2.106 177.780 176.117 -0.738 0.000 1.139 25 I CA 1.835 62.846 61.300 -0.482 0.000 1.438 25 I CB -0.858 36.877 38.000 -0.441 0.000 1.085 25 I HN 0.216 nan 8.210 nan 0.000 0.427 26 G N 1.119 109.150 108.800 -1.282 0.000 2.744 26 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.211 26 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.211 26 G C 1.664 176.092 174.900 -0.787 0.000 1.143 26 G CA 0.675 44.754 45.100 -1.702 0.000 0.788 26 G HN 0.593 nan 8.290 nan 0.000 0.534 27 S N -0.747 114.634 115.700 -0.532 0.000 2.461 27 S HA 0.000 4.467 4.470 -0.005 0.000 0.228 27 S C 0.822 175.286 174.600 -0.227 0.000 1.005 27 S CA 0.773 58.794 58.200 -0.298 0.000 0.942 27 S CB 0.281 63.353 63.200 -0.213 0.000 0.776 27 S HN 0.145 nan 8.310 nan 0.000 0.514 28 D N 0.800 121.047 120.400 -0.256 0.000 2.502 28 D HA 0.358 4.995 4.640 -0.005 0.000 0.301 28 D C 0.617 176.798 176.300 -0.198 0.000 1.202 28 D CA -0.372 53.520 54.000 -0.180 0.000 0.878 28 D CB 0.487 41.201 40.800 -0.143 0.000 1.062 28 D HN 0.150 nan 8.370 nan 0.000 0.499 29 K N 0.642 120.916 120.400 -0.210 0.000 2.063 29 K HA -0.177 4.141 4.320 -0.005 0.000 0.208 29 K C 1.767 178.299 176.600 -0.113 0.000 1.048 29 K CA 0.966 57.133 56.287 -0.201 0.000 0.928 29 K CB 0.347 32.695 32.500 -0.253 0.000 0.713 29 K HN 0.170 nan 8.250 nan 0.000 0.442 30 K N 0.575 120.933 120.400 -0.070 0.000 2.002 30 K HA -0.137 4.180 4.320 -0.005 0.000 0.209 30 K C 2.227 178.799 176.600 -0.047 0.000 1.048 30 K CA 1.720 57.987 56.287 -0.034 0.000 0.930 30 K CB -0.356 32.135 32.500 -0.014 0.000 0.714 30 K HN 0.206 nan 8.250 nan 0.000 0.438 31 G N 0.847 109.609 108.800 -0.064 0.000 2.433 31 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.216 31 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.216 31 G C 1.295 176.145 174.900 -0.084 0.000 1.186 31 G CA 0.844 45.904 45.100 -0.066 0.000 0.779 31 G HN 0.313 nan 8.290 nan 0.000 0.543 32 N N 1.165 119.796 118.700 -0.115 0.000 2.396 32 N HA -0.041 4.696 4.740 -0.005 0.000 0.180 32 N C 2.243 177.683 175.510 -0.117 0.000 1.028 32 N CA 1.026 53.996 53.050 -0.134 0.000 0.893 32 N CB -0.362 38.013 38.487 -0.187 0.000 0.967 32 N HN 0.337 nan 8.380 nan 0.000 0.440 33 G N 0.575 109.318 108.800 -0.095 0.000 2.394 33 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.215 33 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.215 33 G C 1.661 176.528 174.900 -0.054 0.000 1.165 33 G CA 0.341 45.403 45.100 -0.064 0.000 0.784 33 G HN 0.160 nan 8.290 nan 0.000 0.535 34 V N 1.568 121.454 119.914 -0.046 0.000 2.427 34 V HA -0.095 4.022 4.120 -0.005 0.000 0.248 34 V C 3.294 179.346 176.094 -0.069 0.000 1.051 34 V CA 1.878 64.158 62.300 -0.033 0.000 1.048 34 V CB -0.664 31.150 31.823 -0.015 0.000 0.666 34 V HN 0.458 nan 8.190 nan 0.000 0.456 35 A N -0.212 122.557 122.820 -0.085 0.000 1.877 35 A HA -0.161 4.156 4.320 -0.005 0.000 0.216 35 A C 2.231 179.722 177.584 -0.156 0.000 1.186 35 A CA 1.759 53.732 52.037 -0.106 0.000 0.620 35 A CB -0.529 18.409 19.000 -0.104 0.000 0.822 35 A HN 0.481 nan 8.150 nan 0.000 0.443 36 L N -1.119 120.001 121.223 -0.171 0.000 2.012 36 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 36 L C 2.885 179.535 176.870 -0.366 0.000 1.073 36 L CA 1.334 56.026 54.840 -0.248 0.000 0.748 36 L CB -0.455 41.511 42.059 -0.155 0.000 0.891 36 L HN 0.346 nan 8.230 nan 0.000 0.431 37 M N -0.504 118.914 119.600 -0.303 0.000 2.086 37 M HA -0.146 4.331 4.480 -0.005 0.000 0.261 37 M C 2.597 178.505 176.300 -0.653 0.000 1.067 37 M CA 2.376 57.361 55.300 -0.525 0.000 1.116 37 M CB -1.647 30.775 32.600 -0.296 0.000 1.348 37 M HN 0.444 nan 8.290 nan 0.000 0.407 38 T N -2.746 111.648 114.554 -0.266 0.000 2.788 38 T HA -0.096 4.251 4.350 -0.005 0.000 0.268 38 T C 1.798 176.417 174.700 -0.135 0.000 1.044 38 T CA 1.928 63.974 62.100 -0.089 0.000 1.139 38 T CB -0.896 67.962 68.868 -0.017 0.000 0.867 38 T HN 0.279 nan 8.240 nan 0.000 0.454 39 T N 2.183 116.612 114.554 -0.210 0.000 2.821 39 T HA 0.067 4.414 4.350 -0.005 0.000 0.267 39 T C 1.781 176.338 174.700 -0.238 0.000 1.046 39 T CA 1.149 63.135 62.100 -0.189 0.000 1.139 39 T CB -0.508 68.237 68.868 -0.206 0.000 0.871 39 T HN 0.276 nan 8.240 nan 0.000 0.454 40 L N 0.648 121.617 121.223 -0.424 0.000 2.017 40 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 40 L C 1.786 178.530 176.870 -0.210 0.000 1.073 40 L CA 1.862 56.430 54.840 -0.453 0.000 0.745 40 L CB -0.757 40.857 42.059 -0.741 0.000 0.894 40 L HN 0.139 nan 8.230 nan 0.000 0.432 41 F N -0.171 119.726 119.950 -0.089 0.000 2.407 41 F HA 0.069 4.594 4.527 -0.003 0.000 0.299 41 F C 2.441 178.223 175.800 -0.030 0.000 1.097 41 F CA 0.580 58.556 58.000 -0.041 0.000 1.422 41 F CB -1.515 37.452 39.000 -0.055 0.000 1.067 41 F HN 0.213 nan 8.300 nan 0.000 0.539 42 A N -0.345 122.537 122.820 0.104 0.000 1.935 42 A HA -0.052 4.265 4.320 -0.005 0.000 0.214 42 A C 1.797 179.399 177.584 0.030 0.000 1.178 42 A CA 1.458 53.527 52.037 0.054 0.000 0.640 42 A CB -0.443 18.566 19.000 0.014 0.000 0.825 42 A HN 0.176 nan 8.150 nan 0.000 0.447 43 D N -0.278 120.123 120.400 0.002 0.000 2.305 43 D HA 0.041 4.678 4.640 -0.005 0.000 0.206 43 D C -0.370 175.945 176.300 0.026 0.000 0.974 43 D CA 0.679 54.679 54.000 -0.001 0.000 0.871 43 D CB -0.105 40.675 40.800 -0.035 0.000 0.947 43 D HN 0.433 nan 8.370 nan 0.000 0.516 44 N N 0.467 119.199 118.700 0.052 0.000 2.791 44 N HA 0.140 4.877 4.740 -0.005 0.000 0.265 44 N C 0.439 176.036 175.510 0.144 0.000 1.580 44 N CA -0.115 52.989 53.050 0.090 0.000 0.809 44 N CB 1.148 39.691 38.487 0.093 0.000 1.178 44 N HN -0.099 nan 8.380 nan 0.000 0.499 45 Q N 0.581 120.449 119.800 0.114 0.000 2.308 45 Q HA -0.212 4.125 4.340 -0.005 0.000 0.209 45 Q C 1.455 177.521 176.000 0.109 0.000 0.985 45 Q CA 1.074 56.944 55.803 0.112 0.000 0.881 45 Q CB 0.086 28.862 28.738 0.063 0.000 0.917 45 Q HN 0.623 nan 8.270 nan 0.000 0.443 46 E N 0.583 120.846 120.200 0.106 0.000 2.409 46 E HA -0.148 4.199 4.350 -0.005 0.000 0.198 46 E C 1.532 178.210 176.600 0.130 0.000 1.024 46 E CA 1.614 58.067 56.400 0.088 0.000 0.861 46 E CB -0.237 29.511 29.700 0.080 0.000 0.788 46 E HN 0.400 nan 8.360 nan 0.000 0.521 47 T N -1.508 113.194 114.554 0.246 0.000 3.051 47 T HA 0.149 4.496 4.350 -0.005 0.000 0.255 47 T C 2.145 177.128 174.700 0.472 0.000 1.085 47 T CA 0.124 62.479 62.100 0.426 0.000 1.109 47 T CB -0.457 68.732 68.868 0.535 0.000 0.921 47 T HN 0.108 nan 8.240 nan 0.000 0.488 48 I N 2.147 122.905 120.570 0.314 0.000 2.236 48 I HA -0.165 4.002 4.170 -0.005 0.000 0.249 48 I C 2.953 179.125 176.117 0.093 0.000 1.102 48 I CA 1.548 62.918 61.300 0.118 0.000 1.365 48 I CB -0.957 36.976 38.000 -0.111 0.000 1.051 48 I HN 0.475 nan 8.210 nan 0.000 0.420 49 G N -0.055 108.739 108.800 -0.011 0.000 2.517 49 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.222 49 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.222 49 G C 1.373 176.186 174.900 -0.145 0.000 1.109 49 G CA 0.756 45.784 45.100 -0.121 0.000 0.746 49 G HN 0.335 nan 8.290 nan 0.000 0.576 50 Y N -0.529 119.723 120.300 -0.079 0.000 2.373 50 Y HA 0.158 4.707 4.550 -0.001 0.000 0.293 50 Y C 1.179 176.775 175.900 -0.506 0.000 1.129 50 Y CA 0.239 58.141 58.100 -0.330 0.000 1.226 50 Y CB -0.087 38.060 38.460 -0.521 0.000 1.000 50 Y HN 0.203 nan 8.280 nan 0.000 0.549 51 F N -0.685 119.329 119.950 0.107 0.000 2.983 51 F HA 0.288 4.812 4.527 -0.004 0.000 0.307 51 F C 1.468 177.228 175.800 -0.066 0.000 1.218 51 F CA -0.597 57.404 58.000 0.002 0.000 1.323 51 F CB -0.099 38.896 39.000 -0.008 0.000 0.989 51 F HN -0.213 nan 8.300 nan 0.000 0.509 52 K N 0.636 121.062 120.400 0.044 0.000 2.147 52 K HA -0.175 4.143 4.320 -0.005 0.000 0.205 52 K C 2.410 179.018 176.600 0.014 0.000 1.049 52 K CA 1.042 57.331 56.287 0.004 0.000 0.936 52 K CB 0.037 32.523 32.500 -0.022 0.000 0.722 52 K HN 0.273 nan 8.250 nan 0.000 0.446 53 R N 0.802 121.319 120.500 0.028 0.000 2.120 53 R HA -0.092 4.245 4.340 -0.005 0.000 0.234 53 R C 1.695 178.019 176.300 0.040 0.000 1.123 53 R CA 1.067 57.185 56.100 0.030 0.000 0.975 53 R CB -0.158 30.163 30.300 0.035 0.000 0.866 53 R HN 0.198 nan 8.270 nan 0.000 0.446 54 L N 0.588 121.848 121.223 0.061 0.000 2.633 54 L HA 0.049 4.386 4.340 -0.005 0.000 0.235 54 L C 1.410 178.289 176.870 0.015 0.000 1.163 54 L CA 0.476 55.346 54.840 0.051 0.000 0.859 54 L CB -0.952 41.144 42.059 0.062 0.000 0.973 54 L HN 0.555 nan 8.230 nan 0.000 0.451 55 G N 1.127 109.927 108.800 0.001 0.000 2.550 55 G HA2 -0.395 3.562 3.960 -0.005 0.000 0.277 55 G HA3 -0.395 3.562 3.960 -0.005 0.000 0.277 55 G C 0.036 174.911 174.900 -0.042 0.000 1.190 55 G CA 0.238 45.329 45.100 -0.015 0.000 0.971 55 G HN 0.438 nan 8.290 nan 0.000 0.559 56 N N 1.048 119.726 118.700 -0.037 0.000 2.555 56 N HA 0.346 5.083 4.740 -0.005 0.000 0.244 56 N C 1.594 177.070 175.510 -0.057 0.000 1.114 56 N CA 0.728 53.746 53.050 -0.053 0.000 0.963 56 N CB 0.862 39.329 38.487 -0.033 0.000 1.276 56 N HN 1.365 nan 8.380 nan 0.000 0.510 57 V N 1.183 121.027 119.914 -0.117 0.000 3.383 57 V HA -0.103 4.014 4.120 -0.005 0.000 0.272 57 V C 1.705 177.787 176.094 -0.019 0.000 1.181 57 V CA 1.524 63.764 62.300 -0.099 0.000 1.171 57 V CB -1.212 30.398 31.823 -0.356 0.000 0.800 57 V HN 0.627 nan 8.190 nan 0.000 0.515 58 S N -0.076 115.604 115.700 -0.033 0.000 2.489 58 S HA -0.121 4.346 4.470 -0.005 0.000 0.228 58 S C 1.809 176.415 174.600 0.010 0.000 0.995 58 S CA 0.975 59.175 58.200 -0.000 0.000 0.934 58 S CB -0.440 62.752 63.200 -0.014 0.000 0.771 58 S HN 0.719 nan 8.310 nan 0.000 0.522 59 Q N 1.152 120.956 119.800 0.006 0.000 2.297 59 Q HA 0.220 4.557 4.340 -0.005 0.000 0.204 59 Q C 1.729 177.740 176.000 0.019 0.000 0.962 59 Q CA 0.443 56.252 55.803 0.010 0.000 0.879 59 Q CB -0.564 28.179 28.738 0.007 0.000 0.947 59 Q HN 0.745 nan 8.270 nan 0.000 0.462 60 G N 1.236 110.055 108.800 0.032 0.000 2.561 60 G HA2 -0.462 3.495 3.960 -0.005 0.000 0.289 60 G HA3 -0.462 3.495 3.960 -0.005 0.000 0.289 60 G C 0.621 175.541 174.900 0.033 0.000 1.169 60 G CA 0.469 45.592 45.100 0.038 0.000 0.980 60 G HN 0.291 nan 8.290 nan 0.000 0.550 61 M N 1.353 120.965 119.600 0.021 0.000 2.144 61 M HA 0.140 4.617 4.480 -0.005 0.000 0.260 61 M C 2.714 179.026 176.300 0.021 0.000 1.067 61 M CA 3.032 58.343 55.300 0.018 0.000 1.095 61 M CB -0.752 31.852 32.600 0.007 0.000 1.365 61 M HN 1.369 nan 8.290 nan 0.000 0.406 62 A N -0.464 122.366 122.820 0.017 0.000 2.209 62 A HA -0.027 4.290 4.320 -0.005 0.000 0.212 62 A C 1.138 178.734 177.584 0.020 0.000 1.158 62 A CA 0.573 52.620 52.037 0.016 0.000 0.742 62 A CB -0.941 18.066 19.000 0.011 0.000 0.790 62 A HN 0.574 nan 8.150 nan 0.000 0.472 63 N N 1.020 119.736 118.700 0.027 0.000 2.482 63 N HA 0.032 4.769 4.740 -0.005 0.000 0.242 63 N C -0.322 175.214 175.510 0.042 0.000 1.100 63 N CA -0.159 52.910 53.050 0.031 0.000 0.946 63 N CB 0.296 38.802 38.487 0.033 0.000 1.227 63 N HN 0.164 nan 8.380 nan 0.000 0.508 64 D N 2.978 123.401 120.400 0.038 0.000 2.157 64 D HA -0.235 4.402 4.640 -0.005 0.000 0.191 64 D C 1.223 177.560 176.300 0.062 0.000 1.004 64 D CA 1.637 55.664 54.000 0.044 0.000 0.854 64 D CB 0.389 41.210 40.800 0.036 0.000 0.936 64 D HN 0.606 nan 8.370 nan 0.000 0.446 65 K N -0.133 120.306 120.400 0.064 0.000 2.057 65 K HA -0.114 4.204 4.320 -0.005 0.000 0.207 65 K C 2.138 178.813 176.600 0.125 0.000 1.049 65 K CA 0.396 56.735 56.287 0.087 0.000 0.931 65 K CB -0.219 32.324 32.500 0.072 0.000 0.714 65 K HN 0.048 nan 8.250 nan 0.000 0.440 66 L N 1.547 122.835 121.223 0.109 0.000 2.093 66 L HA -0.121 4.217 4.340 -0.005 0.000 0.208 66 L C 2.336 179.301 176.870 0.158 0.000 1.085 66 L CA 1.558 56.483 54.840 0.142 0.000 0.755 66 L CB -0.337 41.787 42.059 0.107 0.000 0.904 66 L HN 0.022 nan 8.230 nan 0.000 0.435 67 R N -0.804 119.760 120.500 0.106 0.000 2.066 67 R HA -0.103 4.234 4.340 -0.005 0.000 0.232 67 R C 2.201 178.559 176.300 0.096 0.000 1.131 67 R CA 1.347 57.497 56.100 0.084 0.000 0.955 67 R CB -0.776 29.559 30.300 0.058 0.000 0.851 67 R HN 0.529 nan 8.270 nan 0.000 0.432 68 G N -0.630 108.235 108.800 0.108 0.000 2.440 68 G HA2 -0.352 3.606 3.960 -0.005 0.000 0.218 68 G HA3 -0.352 3.606 3.960 -0.005 0.000 0.218 68 G C 1.240 176.221 174.900 0.135 0.000 1.154 68 G CA 1.373 46.539 45.100 0.109 0.000 0.767 68 G HN 0.518 nan 8.290 nan 0.000 0.552 69 H N 0.913 120.040 119.070 0.094 0.000 2.326 69 H HA 0.001 4.554 4.556 -0.004 0.000 0.301 69 H C 2.747 178.141 175.328 0.109 0.000 1.081 69 H CA 2.014 58.132 56.048 0.117 0.000 1.334 69 H CB -0.143 29.701 29.762 0.137 0.000 1.385 69 H HN 0.271 nan 8.280 nan 0.000 0.504 70 S N 0.170 115.878 115.700 0.013 0.000 2.370 70 S HA -0.137 4.331 4.470 -0.005 0.000 0.226 70 S C 2.291 176.862 174.600 -0.049 0.000 1.033 70 S CA 1.452 59.625 58.200 -0.045 0.000 1.011 70 S CB -0.276 62.946 63.200 0.036 0.000 0.852 70 S HN 0.407 nan 8.310 nan 0.000 0.457 71 I N 1.426 122.006 120.570 0.017 0.000 2.142 71 I HA -0.202 3.965 4.170 -0.005 0.000 0.240 71 I C 2.554 178.762 176.117 0.151 0.000 1.078 71 I CA 1.311 62.654 61.300 0.072 0.000 1.343 71 I CB -1.057 37.021 38.000 0.131 0.000 1.046 71 I HN 0.267 nan 8.210 nan 0.000 0.405 72 T N 1.530 116.164 114.554 0.133 0.000 2.759 72 T HA -0.217 4.130 4.350 -0.005 0.000 0.269 72 T C 1.949 176.702 174.700 0.088 0.000 1.042 72 T CA 1.474 63.672 62.100 0.163 0.000 1.140 72 T CB -0.435 68.476 68.868 0.072 0.000 0.864 72 T HN 0.341 nan 8.240 nan 0.000 0.455 73 L N 0.331 121.508 121.223 -0.077 0.000 2.083 73 L HA -0.078 4.259 4.340 -0.005 0.000 0.209 73 L C 2.215 179.056 176.870 -0.048 0.000 1.083 73 L CA 1.367 56.151 54.840 -0.092 0.000 0.752 73 L CB -0.364 41.577 42.059 -0.196 0.000 0.899 73 L HN 0.165 nan 8.230 nan 0.000 0.433 74 M N -1.289 118.289 119.600 -0.037 0.000 2.358 74 M HA -0.189 4.288 4.480 -0.005 0.000 0.264 74 M C 1.923 178.166 176.300 -0.094 0.000 1.064 74 M CA 1.493 56.779 55.300 -0.024 0.000 1.093 74 M CB -1.066 31.474 32.600 -0.099 0.000 1.401 74 M HN 0.328 nan 8.290 nan 0.000 0.440 75 Y N -0.145 120.160 120.300 0.008 0.000 2.519 75 Y HA 0.106 4.653 4.550 -0.005 0.000 0.287 75 Y C 2.405 178.193 175.900 -0.187 0.000 1.128 75 Y CA 0.864 58.946 58.100 -0.030 0.000 1.282 75 Y CB -0.573 37.877 38.460 -0.015 0.000 1.027 75 Y HN 0.236 nan 8.280 nan 0.000 0.551 76 A N -0.351 122.368 122.820 -0.169 0.000 1.930 76 A HA -0.046 4.271 4.320 -0.005 0.000 0.215 76 A C 2.087 179.089 177.584 -0.971 0.000 1.176 76 A CA 0.980 52.702 52.037 -0.526 0.000 0.632 76 A CB -0.737 17.994 19.000 -0.448 0.000 0.819 76 A HN 0.425 nan 8.150 nan 0.000 0.445 77 L N -0.922 119.933 121.223 -0.614 0.000 2.109 77 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 77 L C 2.802 179.185 176.870 -0.812 0.000 1.086 77 L CA 1.570 56.049 54.840 -0.602 0.000 0.760 77 L CB -0.436 41.451 42.059 -0.287 0.000 0.910 77 L HN 0.497 nan 8.230 nan 0.000 0.437 78 Q N 0.834 120.260 119.800 -0.624 0.000 2.050 78 Q HA -0.239 4.099 4.340 -0.005 0.000 0.202 78 Q C 2.008 177.808 176.000 -0.333 0.000 0.980 78 Q CA 1.889 57.422 55.803 -0.450 0.000 0.840 78 Q CB -0.271 28.485 28.738 0.031 0.000 0.898 78 Q HN 0.309 nan 8.270 nan 0.000 0.424 79 N N -0.545 117.976 118.700 -0.298 0.000 2.061 79 N HA -0.167 4.570 4.740 -0.005 0.000 0.193 79 N C 1.386 176.824 175.510 -0.120 0.000 1.030 79 N CA 1.645 54.571 53.050 -0.206 0.000 0.856 79 N CB -0.347 37.980 38.487 -0.266 0.000 1.023 79 N HN 0.263 nan 8.380 nan 0.000 0.424 80 F N 1.312 121.100 119.950 -0.269 0.000 2.102 80 F HA -0.073 4.451 4.527 -0.005 0.000 0.298 80 F C 2.385 177.998 175.800 -0.311 0.000 1.105 80 F CA 0.305 58.131 58.000 -0.289 0.000 1.239 80 F CB -1.001 37.797 39.000 -0.337 0.000 0.991 80 F HN 0.020 nan 8.300 nan 0.000 0.474 81 I N 0.367 120.798 120.570 -0.231 0.000 2.208 81 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 81 I C 1.937 177.950 176.117 -0.173 0.000 1.097 81 I CA 1.511 62.627 61.300 -0.307 0.000 1.363 81 I CB -1.305 36.352 38.000 -0.572 0.000 1.051 81 I HN 0.129 nan 8.210 nan 0.000 0.413 82 D N 0.422 120.742 120.400 -0.134 0.000 2.264 82 D HA -0.140 4.497 4.640 -0.005 0.000 0.208 82 D C 1.941 178.216 176.300 -0.042 0.000 0.966 82 D CA 0.792 54.757 54.000 -0.059 0.000 0.864 82 D CB -0.049 40.734 40.800 -0.029 0.000 0.933 82 D HN 0.393 nan 8.370 nan 0.000 0.499 83 Q N -0.025 119.750 119.800 -0.043 0.000 2.360 83 Q HA 0.147 4.485 4.340 -0.005 0.000 0.202 83 Q C 2.265 178.228 176.000 -0.062 0.000 0.915 83 Q CA -0.114 55.668 55.803 -0.036 0.000 0.943 83 Q CB 0.172 28.899 28.738 -0.017 0.000 1.064 83 Q HN 0.391 nan 8.270 nan 0.000 0.511 84 L N 0.610 121.784 121.223 -0.082 0.000 2.187 84 L HA -0.206 4.131 4.340 -0.005 0.000 0.213 84 L C 1.427 178.256 176.870 -0.068 0.000 1.100 84 L CA 1.051 55.833 54.840 -0.096 0.000 0.765 84 L CB -0.321 41.670 42.059 -0.114 0.000 0.904 84 L HN 0.131 nan 8.230 nan 0.000 0.437 85 D N -0.279 120.093 120.400 -0.047 0.000 2.219 85 D HA -0.091 4.546 4.640 -0.005 0.000 0.205 85 D C 0.892 177.176 176.300 -0.026 0.000 0.970 85 D CA 0.931 54.913 54.000 -0.031 0.000 0.851 85 D CB -0.003 40.786 40.800 -0.018 0.000 0.943 85 D HN 0.185 nan 8.370 nan 0.000 0.488 86 N N 0.230 118.913 118.700 -0.029 0.000 2.573 86 N HA 0.093 4.831 4.740 -0.005 0.000 0.262 86 N C -2.055 173.436 175.510 -0.031 0.000 1.029 86 N CA -1.713 51.326 53.050 -0.019 0.000 0.882 86 N CB 2.233 40.715 38.487 -0.008 0.000 1.204 86 N HN -0.208 nan 8.380 nan 0.000 0.519 87 P HA -0.134 nan 4.420 nan 0.000 0.217 87 P C 0.513 177.781 177.300 -0.055 0.000 1.148 87 P CA 1.089 64.155 63.100 -0.056 0.000 0.828 87 P CB 0.674 32.366 31.700 -0.012 0.000 0.783 88 D N 0.156 120.577 120.400 0.034 0.000 2.117 88 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 88 D C 1.542 177.845 176.300 0.006 0.000 0.987 88 D CA 1.135 55.182 54.000 0.079 0.000 0.829 88 D CB -0.397 40.459 40.800 0.094 0.000 0.961 88 D HN 0.180 nan 8.370 nan 0.000 0.460 89 D N 0.376 120.771 120.400 -0.009 0.000 2.183 89 D HA -0.087 4.550 4.640 -0.005 0.000 0.203 89 D C 2.201 178.476 176.300 -0.042 0.000 0.969 89 D CA 0.102 54.094 54.000 -0.013 0.000 0.842 89 D CB -0.204 40.594 40.800 -0.004 0.000 0.957 89 D HN 0.121 nan 8.370 nan 0.000 0.484 90 L N 0.827 121.999 121.223 -0.085 0.000 2.017 90 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 90 L C 2.212 178.965 176.870 -0.195 0.000 1.073 90 L CA 1.398 56.155 54.840 -0.138 0.000 0.745 90 L CB -0.576 41.369 42.059 -0.189 0.000 0.894 90 L HN -0.144 nan 8.230 nan 0.000 0.432 91 V N -0.161 119.605 119.914 -0.247 0.000 2.343 91 V HA -0.357 3.760 4.120 -0.005 0.000 0.247 91 V C 2.893 178.895 176.094 -0.152 0.000 1.051 91 V CA 1.745 63.863 62.300 -0.304 0.000 1.036 91 V CB -1.000 30.490 31.823 -0.555 0.000 0.654 91 V HN 0.871 nan 8.190 nan 0.000 0.451 92 C N 0.496 119.753 119.300 -0.072 0.000 2.435 92 C HA -0.037 4.420 4.460 -0.005 0.000 0.279 92 C C 2.612 177.619 174.990 0.027 0.000 1.321 92 C CA 0.737 59.750 59.018 -0.007 0.000 1.752 92 C CB -1.533 26.217 27.740 0.018 0.000 1.959 92 C HN 0.490 nan 8.230 nan 0.000 0.500 93 V N 0.174 120.112 119.914 0.040 0.000 2.488 93 V HA 0.001 4.118 4.120 -0.005 0.000 0.246 93 V C 2.440 178.662 176.094 0.213 0.000 1.046 93 V CA 1.818 64.200 62.300 0.137 0.000 1.053 93 V CB -1.371 30.558 31.823 0.177 0.000 0.679 93 V HN 0.407 nan 8.190 nan 0.000 0.458 94 V N 1.042 120.974 119.914 0.029 0.000 2.295 94 V HA -0.231 3.886 4.120 -0.005 0.000 0.246 94 V C 2.856 179.012 176.094 0.104 0.000 1.049 94 V CA 2.606 64.869 62.300 -0.061 0.000 1.024 94 V CB -0.764 30.857 31.823 -0.336 0.000 0.648 94 V HN 0.613 nan 8.190 nan 0.000 0.447 95 E N -0.375 119.837 120.200 0.020 0.000 2.106 95 E HA -0.222 4.125 4.350 -0.005 0.000 0.192 95 E C 2.305 178.944 176.600 0.066 0.000 0.984 95 E CA 0.804 57.216 56.400 0.020 0.000 0.806 95 E CB -0.176 29.519 29.700 -0.009 0.000 0.750 95 E HN 0.313 nan 8.360 nan 0.000 0.458 96 K N 1.031 121.495 120.400 0.106 0.000 2.057 96 K HA -0.154 4.163 4.320 -0.005 0.000 0.207 96 K C 1.969 178.664 176.600 0.157 0.000 1.049 96 K CA 0.967 57.321 56.287 0.113 0.000 0.931 96 K CB -0.464 32.108 32.500 0.121 0.000 0.714 96 K HN 0.119 nan 8.250 nan 0.000 0.440 97 F N 1.267 121.276 119.950 0.100 0.000 2.134 97 F HA -0.153 4.372 4.527 -0.004 0.000 0.299 97 F C 1.952 177.839 175.800 0.145 0.000 1.097 97 F CA 1.664 59.755 58.000 0.151 0.000 1.264 97 F CB -0.449 38.703 39.000 0.254 0.000 1.001 97 F HN 0.047 nan 8.300 nan 0.000 0.479 98 A N 0.122 122.882 122.820 -0.099 0.000 1.972 98 A HA -0.087 4.230 4.320 -0.005 0.000 0.219 98 A C 2.308 179.807 177.584 -0.142 0.000 1.169 98 A CA 1.650 53.542 52.037 -0.242 0.000 0.635 98 A CB -1.415 17.506 19.000 -0.132 0.000 0.810 98 A HN 0.302 nan 8.150 nan 0.000 0.446 99 V N 1.121 120.993 119.914 -0.070 0.000 2.250 99 V HA -0.371 3.746 4.120 -0.005 0.000 0.253 99 V C 2.383 178.447 176.094 -0.050 0.000 1.065 99 V CA 2.469 64.744 62.300 -0.042 0.000 1.039 99 V CB -1.011 30.803 31.823 -0.014 0.000 0.647 99 V HN 0.589 nan 8.190 nan 0.000 0.446 100 N N -0.748 117.913 118.700 -0.064 0.000 2.120 100 N HA -0.149 4.588 4.740 -0.005 0.000 0.188 100 N C 1.734 177.153 175.510 -0.151 0.000 1.024 100 N CA 1.608 54.598 53.050 -0.100 0.000 0.852 100 N CB -0.493 37.923 38.487 -0.118 0.000 1.003 100 N HN 0.658 nan 8.380 nan 0.000 0.424 101 H N 0.208 119.157 119.070 -0.202 0.000 2.389 101 H HA 0.138 4.692 4.556 -0.004 0.000 0.299 101 H C 2.031 177.298 175.328 -0.101 0.000 1.081 101 H CA 0.794 56.756 56.048 -0.143 0.000 1.345 101 H CB -0.098 29.602 29.762 -0.103 0.000 1.393 101 H HN 0.183 nan 8.280 nan 0.000 0.520 102 I N 0.195 120.769 120.570 0.006 0.000 2.179 102 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 102 I C 2.414 178.522 176.117 -0.014 0.000 1.088 102 I CA 1.787 63.080 61.300 -0.013 0.000 1.357 102 I CB -0.482 37.500 38.000 -0.031 0.000 1.051 102 I HN 0.428 nan 8.210 nan 0.000 0.409 103 T N -1.221 113.316 114.554 -0.028 0.000 2.929 103 T HA -0.150 4.197 4.350 -0.005 0.000 0.271 103 T C 1.766 176.451 174.700 -0.026 0.000 1.085 103 T CA 0.868 62.952 62.100 -0.026 0.000 1.125 103 T CB -0.390 68.458 68.868 -0.032 0.000 0.874 103 T HN 0.337 nan 8.240 nan 0.000 0.494 104 R N 0.857 121.330 120.500 -0.046 0.000 2.310 104 R HA 0.148 4.485 4.340 -0.005 0.000 0.202 104 R C 0.131 176.444 176.300 0.020 0.000 0.933 104 R CA -0.132 55.943 56.100 -0.042 0.000 1.054 104 R CB 0.086 30.302 30.300 -0.141 0.000 0.985 104 R HN 0.201 nan 8.270 nan 0.000 0.489 105 K N 0.242 120.656 120.400 0.024 0.000 3.192 105 K HA -0.161 4.156 4.320 -0.005 0.000 0.278 105 K C -0.286 176.362 176.600 0.080 0.000 1.164 105 K CA 0.728 57.050 56.287 0.059 0.000 0.816 105 K CB -1.880 30.671 32.500 0.084 0.000 1.256 105 K HN 0.186 nan 8.250 nan 0.000 0.497 106 I N 1.457 122.047 120.570 0.034 0.000 2.474 106 I HA 0.099 4.267 4.170 -0.005 0.000 0.287 106 I C 1.459 177.635 176.117 0.098 0.000 1.048 106 I CA -0.110 61.213 61.300 0.039 0.000 1.383 106 I CB 1.147 39.182 38.000 0.059 0.000 1.412 106 I HN 0.237 nan 8.210 nan 0.000 0.531 107 S N 4.190 119.967 115.700 0.129 0.000 2.718 107 S HA 0.630 5.098 4.470 -0.005 0.000 0.300 107 S C 1.002 175.685 174.600 0.138 0.000 1.117 107 S CA -0.221 58.042 58.200 0.105 0.000 1.002 107 S CB 1.865 65.124 63.200 0.098 0.000 1.092 107 S HN 0.685 nan 8.310 nan 0.000 0.542 108 A N 1.153 124.016 122.820 0.070 0.000 1.940 108 A HA 0.098 4.415 4.320 -0.005 0.000 0.219 108 A C 2.303 179.978 177.584 0.152 0.000 1.176 108 A CA 1.919 53.998 52.037 0.070 0.000 0.631 108 A CB -1.654 17.353 19.000 0.013 0.000 0.814 108 A HN 1.378 nan 8.150 nan 0.000 0.446 109 A N -0.451 122.448 122.820 0.132 0.000 1.972 109 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 109 A C 1.930 179.623 177.584 0.181 0.000 1.169 109 A CA 1.579 53.699 52.037 0.137 0.000 0.635 109 A CB -0.363 18.703 19.000 0.110 0.000 0.810 109 A HN 0.523 nan 8.150 nan 0.000 0.446 110 E N -0.728 119.601 120.200 0.214 0.000 2.051 110 E HA -0.170 4.178 4.350 -0.005 0.000 0.192 110 E C 1.710 178.464 176.600 0.256 0.000 0.991 110 E CA 1.033 57.572 56.400 0.232 0.000 0.799 110 E CB -0.480 29.352 29.700 0.220 0.000 0.748 110 E HN 0.663 nan 8.360 nan 0.000 0.449 111 F N 1.161 121.178 119.950 0.113 0.000 2.216 111 F HA -0.070 4.453 4.527 -0.006 0.000 0.300 111 F C 2.435 178.338 175.800 0.172 0.000 1.085 111 F CA 1.389 59.465 58.000 0.126 0.000 1.326 111 F CB -0.661 38.373 39.000 0.056 0.000 1.027 111 F HN 0.089 nan 8.300 nan 0.000 0.497 112 G N -0.588 108.392 108.800 0.300 0.000 2.501 112 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.220 112 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.220 112 G C 1.631 176.643 174.900 0.188 0.000 1.114 112 G CA 0.463 45.694 45.100 0.218 0.000 0.757 112 G HN 0.298 nan 8.290 nan 0.000 0.559 113 K N -0.732 119.782 120.400 0.189 0.000 2.486 113 K HA 0.126 4.444 4.320 -0.005 0.000 0.194 113 K C 1.510 178.169 176.600 0.099 0.000 1.033 113 K CA 0.009 56.375 56.287 0.132 0.000 1.004 113 K CB -0.069 32.510 32.500 0.132 0.000 0.798 113 K HN 0.329 nan 8.250 nan 0.000 0.495 114 F N 1.688 121.644 119.950 0.009 0.000 2.512 114 F HA 0.002 4.526 4.527 -0.006 0.000 0.296 114 F C 1.404 177.207 175.800 0.006 0.000 1.110 114 F CA 0.821 58.808 58.000 -0.022 0.000 1.446 114 F CB -0.055 38.916 39.000 -0.048 0.000 1.092 114 F HN 0.088 nan 8.300 nan 0.000 0.554 115 N N -0.444 118.361 118.700 0.175 0.000 2.149 115 N HA -0.165 4.572 4.740 -0.005 0.000 0.188 115 N C 2.180 177.712 175.510 0.038 0.000 1.019 115 N CA 0.947 54.074 53.050 0.129 0.000 0.857 115 N CB -0.497 38.070 38.487 0.134 0.000 0.997 115 N HN 0.337 nan 8.380 nan 0.000 0.426 116 G N 1.749 110.546 108.800 -0.005 0.000 2.433 116 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.216 116 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.216 116 G C -0.802 174.035 174.900 -0.104 0.000 1.186 116 G CA 0.612 45.687 45.100 -0.042 0.000 0.779 116 G HN 0.269 nan 8.290 nan 0.000 0.543 117 P HA -0.042 nan 4.420 nan 0.000 0.215 117 P C 1.964 179.126 177.300 -0.229 0.000 1.153 117 P CA 0.777 63.704 63.100 -0.288 0.000 0.853 117 P CB -0.058 31.309 31.700 -0.556 0.000 0.788 118 I N -0.479 119.976 120.570 -0.191 0.000 2.208 118 I HA -0.274 3.893 4.170 -0.005 0.000 0.245 118 I C 2.464 178.493 176.117 -0.148 0.000 1.097 118 I CA 1.568 62.762 61.300 -0.177 0.000 1.363 118 I CB -0.503 37.444 38.000 -0.089 0.000 1.051 118 I HN -0.040 nan 8.210 nan 0.000 0.413 119 K N 1.401 121.764 120.400 -0.062 0.000 2.097 119 K HA -0.188 4.129 4.320 -0.005 0.000 0.206 119 K C 2.103 178.687 176.600 -0.026 0.000 1.049 119 K CA 1.407 57.688 56.287 -0.010 0.000 0.933 119 K CB 0.086 32.602 32.500 0.027 0.000 0.717 119 K HN 0.224 nan 8.250 nan 0.000 0.442 120 K N 0.010 120.375 120.400 -0.058 0.000 2.103 120 K HA -0.058 4.259 4.320 -0.005 0.000 0.204 120 K C 2.003 178.562 176.600 -0.068 0.000 1.052 120 K CA 1.073 57.326 56.287 -0.056 0.000 0.945 120 K CB 0.099 32.555 32.500 -0.072 0.000 0.722 120 K HN -0.022 nan 8.250 nan 0.000 0.443 121 V N 1.998 121.846 119.914 -0.110 0.000 2.307 121 V HA -0.225 3.892 4.120 -0.005 0.000 0.245 121 V C 2.245 178.281 176.094 -0.097 0.000 1.045 121 V CA 1.498 63.725 62.300 -0.121 0.000 1.024 121 V CB -0.392 31.325 31.823 -0.175 0.000 0.651 121 V HN 0.264 nan 8.190 nan 0.000 0.449 122 L N 0.206 121.361 121.223 -0.113 0.000 2.043 122 L HA -0.224 4.113 4.340 -0.005 0.000 0.212 122 L C 2.659 179.586 176.870 0.094 0.000 1.075 122 L CA 1.770 56.580 54.840 -0.050 0.000 0.752 122 L CB -0.718 41.310 42.059 -0.052 0.000 0.891 122 L HN 0.386 nan 8.230 nan 0.000 0.432 123 A N -0.388 122.465 122.820 0.055 0.000 2.015 123 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 123 A C 2.457 180.058 177.584 0.028 0.000 1.163 123 A CA 1.615 53.686 52.037 0.058 0.000 0.646 123 A CB -0.537 18.485 19.000 0.036 0.000 0.806 123 A HN 0.532 nan 8.150 nan 0.000 0.448 124 S N -0.619 115.085 115.700 0.007 0.000 2.481 124 S HA -0.026 4.442 4.470 -0.005 0.000 0.231 124 S C 1.138 175.739 174.600 0.002 0.000 0.996 124 S CA 0.931 59.126 58.200 -0.009 0.000 0.942 124 S CB -0.043 63.138 63.200 -0.031 0.000 0.768 124 S HN 0.398 nan 8.310 nan 0.000 0.520 125 K N 1.534 121.962 120.400 0.048 0.000 2.440 125 K HA 0.306 4.623 4.320 -0.005 0.000 0.206 125 K C 0.119 176.759 176.600 0.066 0.000 1.025 125 K CA -0.218 56.125 56.287 0.092 0.000 1.135 125 K CB -0.574 32.025 32.500 0.165 0.000 0.856 125 K HN 0.352 nan 8.250 nan 0.000 0.502 126 N N 0.520 119.215 118.700 -0.009 0.000 2.829 126 N HA -0.172 4.565 4.740 -0.005 0.000 0.250 126 N C -1.294 174.043 175.510 -0.288 0.000 1.090 126 N CA 0.434 53.397 53.050 -0.145 0.000 0.781 126 N CB -1.156 37.196 38.487 -0.225 0.000 1.124 126 N HN 0.112 nan 8.380 nan 0.000 0.559 127 F N 1.031 120.928 119.950 -0.089 0.000 2.385 127 F HA 0.491 5.015 4.527 -0.005 0.000 0.360 127 F C 1.627 177.494 175.800 0.111 0.000 1.122 127 F CA -0.037 57.901 58.000 -0.102 0.000 1.090 127 F CB 1.203 40.020 39.000 -0.306 0.000 1.150 127 F HN -0.062 nan 8.300 nan 0.000 0.472 128 G N 1.911 110.922 108.800 0.352 0.000 2.486 128 G HA2 0.009 3.966 3.960 -0.005 0.000 0.272 128 G HA3 0.009 3.966 3.960 -0.005 0.000 0.272 128 G C 0.524 175.597 174.900 0.289 0.000 1.426 128 G CA -0.345 44.915 45.100 0.267 0.000 1.058 128 G HN 0.547 nan 8.290 nan 0.000 0.531 129 D N -0.779 119.723 120.400 0.171 0.000 2.149 129 D HA -0.119 4.518 4.640 -0.005 0.000 0.198 129 D C 2.103 178.470 176.300 0.112 0.000 0.990 129 D CA 1.076 55.153 54.000 0.129 0.000 0.839 129 D CB -0.037 40.810 40.800 0.078 0.000 0.948 129 D HN 0.507 nan 8.370 nan 0.000 0.460 130 K N -0.364 120.072 120.400 0.059 0.000 2.063 130 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 130 K C 1.861 178.394 176.600 -0.113 0.000 1.048 130 K CA 1.196 57.429 56.287 -0.091 0.000 0.928 130 K CB -0.154 32.195 32.500 -0.251 0.000 0.713 130 K HN 0.197 nan 8.250 nan 0.000 0.442 131 Y N 0.036 120.456 120.300 0.200 0.000 2.263 131 Y HA -0.017 4.530 4.550 -0.005 0.000 0.292 131 Y C 2.380 178.474 175.900 0.324 0.000 1.130 131 Y CA 0.948 59.217 58.100 0.281 0.000 1.179 131 Y CB -0.433 38.245 38.460 0.364 0.000 0.998 131 Y HN 0.167 nan 8.280 nan 0.000 0.532 132 A N 0.572 123.613 122.820 0.368 0.000 1.902 132 A HA -0.253 4.065 4.320 -0.005 0.000 0.217 132 A C 1.930 179.660 177.584 0.244 0.000 1.181 132 A CA 2.126 54.331 52.037 0.280 0.000 0.623 132 A CB -1.029 18.078 19.000 0.179 0.000 0.818 132 A HN 0.621 nan 8.150 nan 0.000 0.443 133 N N 0.044 118.843 118.700 0.164 0.000 2.120 133 N HA -0.082 4.655 4.740 -0.005 0.000 0.188 133 N C 2.004 177.569 175.510 0.092 0.000 1.024 133 N CA 1.014 54.126 53.050 0.103 0.000 0.852 133 N CB -0.269 38.248 38.487 0.050 0.000 1.003 133 N HN 0.504 nan 8.380 nan 0.000 0.424 134 A N 0.681 123.552 122.820 0.085 0.000 1.883 134 A HA -0.159 4.159 4.320 -0.005 0.000 0.217 134 A C 1.648 179.209 177.584 -0.038 0.000 1.186 134 A CA 1.226 53.257 52.037 -0.011 0.000 0.624 134 A CB -1.081 17.891 19.000 -0.046 0.000 0.822 134 A HN 0.450 nan 8.150 nan 0.000 0.444 135 W N -0.378 120.956 121.300 0.056 0.000 2.425 135 W HA 0.063 4.720 4.660 -0.005 0.000 0.277 135 W C 2.635 179.183 176.519 0.049 0.000 1.231 135 W CA 1.147 58.526 57.345 0.056 0.000 1.248 135 W CB -0.067 29.443 29.460 0.083 0.000 1.117 135 W HN 0.411 nan 8.180 nan 0.000 0.568 136 A N 0.188 123.147 122.820 0.231 0.000 1.968 136 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 136 A C 1.918 179.549 177.584 0.077 0.000 1.169 136 A CA 1.366 53.498 52.037 0.158 0.000 0.638 136 A CB -0.465 18.610 19.000 0.124 0.000 0.812 136 A HN 0.256 nan 8.150 nan 0.000 0.446 137 K N -0.889 119.525 120.400 0.023 0.000 2.097 137 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 137 K C 1.864 178.416 176.600 -0.079 0.000 1.050 137 K CA 1.230 57.496 56.287 -0.035 0.000 0.938 137 K CB -0.281 32.181 32.500 -0.063 0.000 0.718 137 K HN 0.404 nan 8.250 nan 0.000 0.442 138 L N 0.872 122.033 121.223 -0.103 0.000 2.044 138 L HA -0.121 4.217 4.340 -0.005 0.000 0.205 138 L C 1.976 178.783 176.870 -0.106 0.000 1.075 138 L CA 1.433 56.172 54.840 -0.170 0.000 0.747 138 L CB -0.341 41.569 42.059 -0.248 0.000 0.903 138 L HN -0.139 nan 8.230 nan 0.000 0.435 139 V N 0.379 120.314 119.914 0.035 0.000 2.392 139 V HA -0.302 3.815 4.120 -0.005 0.000 0.249 139 V C 2.823 178.937 176.094 0.032 0.000 1.059 139 V CA 1.564 63.925 62.300 0.102 0.000 1.051 139 V CB -1.488 30.463 31.823 0.214 0.000 0.658 139 V HN 0.608 nan 8.190 nan 0.000 0.455 140 A N -0.215 122.608 122.820 0.005 0.000 2.024 140 A HA -0.149 4.168 4.320 -0.005 0.000 0.220 140 A C 2.356 179.888 177.584 -0.088 0.000 1.164 140 A CA 1.972 53.995 52.037 -0.023 0.000 0.643 140 A CB -0.559 18.429 19.000 -0.019 0.000 0.806 140 A HN 0.385 nan 8.150 nan 0.000 0.451 141 V N -0.500 119.328 119.914 -0.142 0.000 2.358 141 V HA -0.201 3.917 4.120 -0.005 0.000 0.246 141 V C 2.522 178.473 176.094 -0.238 0.000 1.047 141 V CA 1.871 64.046 62.300 -0.209 0.000 1.035 141 V CB -0.749 30.899 31.823 -0.292 0.000 0.658 141 V HN 0.381 nan 8.190 nan 0.000 0.452 142 V N -0.332 119.431 119.914 -0.252 0.000 2.358 142 V HA -0.294 3.823 4.120 -0.005 0.000 0.246 142 V C 2.457 178.358 176.094 -0.322 0.000 1.047 142 V CA 1.868 63.999 62.300 -0.282 0.000 1.035 142 V CB -0.789 30.900 31.823 -0.223 0.000 0.658 142 V HN 0.563 nan 8.190 nan 0.000 0.452 143 Q N 0.148 119.811 119.800 -0.230 0.000 2.096 143 Q HA -0.185 4.153 4.340 -0.005 0.000 0.204 143 Q C 2.390 178.302 176.000 -0.146 0.000 0.982 143 Q CA 1.802 57.496 55.803 -0.182 0.000 0.850 143 Q CB -0.448 28.260 28.738 -0.050 0.000 0.901 143 Q HN 0.666 nan 8.270 nan 0.000 0.422 144 A N 0.680 123.426 122.820 -0.123 0.000 2.125 144 A HA -0.032 4.285 4.320 -0.005 0.000 0.219 144 A C 2.022 179.543 177.584 -0.105 0.000 1.156 144 A CA 1.399 53.378 52.037 -0.096 0.000 0.671 144 A CB -0.354 18.593 19.000 -0.089 0.000 0.794 144 A HN 0.370 nan 8.150 nan 0.000 0.459 145 A N -1.150 121.583 122.820 -0.145 0.000 2.275 145 A HA 0.535 4.852 4.320 -0.005 0.000 0.212 145 A C 0.856 178.359 177.584 -0.134 0.000 1.201 145 A CA -0.128 51.831 52.037 -0.131 0.000 0.843 145 A CB -0.137 18.777 19.000 -0.143 0.000 0.873 145 A HN 0.413 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.128 121.223 -0.159 0.000 2.949 146 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 146 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 146 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502