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 3g4w_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 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.236 63.200 0.061 0.000 0.593 3 V N 6.259 126.126 119.914 -0.078 0.000 2.594 3 V HA -0.047 4.073 4.120 0.002 0.000 0.253 3 V C 1.465 177.402 176.094 -0.262 0.000 1.069 3 V CA 1.934 64.105 62.300 -0.215 0.000 1.082 3 V CB -0.721 30.905 31.823 -0.329 0.000 0.680 3 V HN 0.935 nan 8.190 nan 0.000 0.469 4 Y N 0.433 120.694 120.300 -0.065 0.000 2.242 4 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 4 Y C 2.530 178.394 175.900 -0.059 0.000 1.137 4 Y CA 1.863 59.926 58.100 -0.061 0.000 1.181 4 Y CB -0.368 38.064 38.460 -0.047 0.000 0.989 4 Y HN 0.328 nan 8.280 nan 0.000 0.527 5 D N -0.477 119.975 120.400 0.086 0.000 2.149 5 D HA -0.102 4.539 4.640 0.002 0.000 0.201 5 D C 2.234 178.523 176.300 -0.018 0.000 0.972 5 D CA 1.210 55.228 54.000 0.029 0.000 0.835 5 D CB -0.317 40.495 40.800 0.020 0.000 0.966 5 D HN 0.332 nan 8.370 nan 0.000 0.476 6 A N 1.230 124.020 122.820 -0.050 0.000 1.898 6 A HA -0.026 4.295 4.320 0.002 0.000 0.216 6 A C 2.319 179.840 177.584 -0.106 0.000 1.181 6 A CA 1.946 53.933 52.037 -0.083 0.000 0.620 6 A CB -0.596 18.337 19.000 -0.111 0.000 0.819 6 A HN 0.221 nan 8.150 nan 0.000 0.442 7 A N -0.232 122.512 122.820 -0.126 0.000 2.019 7 A HA 0.202 4.523 4.320 0.002 0.000 0.219 7 A C 2.351 179.883 177.584 -0.087 0.000 1.164 7 A CA 1.774 53.728 52.037 -0.138 0.000 0.644 7 A CB -0.780 18.122 19.000 -0.163 0.000 0.805 7 A HN 1.047 nan 8.150 nan 0.000 0.449 8 A N -1.177 121.613 122.820 -0.049 0.000 2.121 8 A HA -0.088 4.233 4.320 0.002 0.000 0.218 8 A C 1.903 179.459 177.584 -0.047 0.000 1.154 8 A CA 1.186 53.203 52.037 -0.033 0.000 0.679 8 A CB -0.279 18.715 19.000 -0.010 0.000 0.795 8 A HN 0.477 nan 8.150 nan 0.000 0.458 9 Q N -0.371 119.394 119.800 -0.059 0.000 2.435 9 Q HA 0.086 4.427 4.340 0.002 0.000 0.207 9 Q C 0.166 176.119 176.000 -0.077 0.000 0.956 9 Q CA 0.419 56.185 55.803 -0.061 0.000 0.917 9 Q CB -0.244 28.457 28.738 -0.062 0.000 0.997 9 Q HN 0.639 nan 8.270 nan 0.000 0.497 10 L N 2.930 124.097 121.223 -0.093 0.000 2.395 10 L HA 0.090 4.430 4.340 0.002 0.000 0.268 10 L C 0.782 177.600 176.870 -0.087 0.000 1.223 10 L CA -0.384 54.390 54.840 -0.110 0.000 1.093 10 L CB -0.478 41.498 42.059 -0.138 0.000 1.349 10 L HN 0.026 nan 8.230 nan 0.000 0.427 11 T N -1.909 112.600 114.554 -0.075 0.000 2.754 11 T HA 0.319 4.670 4.350 0.002 0.000 0.286 11 T C 1.502 176.165 174.700 -0.061 0.000 0.997 11 T CA -0.070 61.995 62.100 -0.059 0.000 0.982 11 T CB 1.523 70.361 68.868 -0.050 0.000 1.027 11 T HN 0.401 nan 8.240 nan 0.000 0.529 12 A N 0.721 123.514 122.820 -0.046 0.000 1.917 12 A HA -0.143 4.178 4.320 0.002 0.000 0.219 12 A C 2.072 179.631 177.584 -0.042 0.000 1.182 12 A CA 1.934 53.948 52.037 -0.039 0.000 0.633 12 A CB -1.110 17.874 19.000 -0.027 0.000 0.819 12 A HN 0.916 nan 8.150 nan 0.000 0.448 13 D N -0.365 120.009 120.400 -0.044 0.000 2.117 13 D HA -0.083 4.558 4.640 0.002 0.000 0.198 13 D C 2.104 178.363 176.300 -0.068 0.000 0.982 13 D CA 1.460 55.431 54.000 -0.048 0.000 0.828 13 D CB -0.431 40.339 40.800 -0.049 0.000 0.967 13 D HN 0.259 nan 8.370 nan 0.000 0.464 14 V N 1.382 121.245 119.914 -0.085 0.000 2.358 14 V HA -0.211 3.910 4.120 0.002 0.000 0.246 14 V C 2.365 178.377 176.094 -0.138 0.000 1.047 14 V CA 1.459 63.689 62.300 -0.118 0.000 1.035 14 V CB -0.360 31.388 31.823 -0.124 0.000 0.658 14 V HN 0.145 nan 8.190 nan 0.000 0.452 15 K N 0.058 120.388 120.400 -0.117 0.000 2.097 15 K HA -0.232 4.089 4.320 0.002 0.000 0.206 15 K C 2.243 178.797 176.600 -0.078 0.000 1.049 15 K CA 1.443 57.657 56.287 -0.121 0.000 0.933 15 K CB -0.172 32.272 32.500 -0.093 0.000 0.717 15 K HN 0.217 nan 8.250 nan 0.000 0.442 16 K N 1.500 121.876 120.400 -0.040 0.000 2.025 16 K HA -0.135 4.186 4.320 0.002 0.000 0.207 16 K C 1.476 178.111 176.600 0.058 0.000 1.049 16 K CA 1.696 57.990 56.287 0.012 0.000 0.933 16 K CB -0.105 32.407 32.500 0.019 0.000 0.714 16 K HN 0.026 nan 8.250 nan 0.000 0.438 17 D N 0.202 120.624 120.400 0.036 0.000 2.144 17 D HA -0.131 4.510 4.640 0.002 0.000 0.199 17 D C 1.891 178.294 176.300 0.172 0.000 0.984 17 D CA 0.957 55.046 54.000 0.149 0.000 0.834 17 D CB -0.057 40.711 40.800 -0.054 0.000 0.955 17 D HN 0.199 nan 8.370 nan 0.000 0.465 18 L N 0.358 121.533 121.223 -0.080 0.000 2.017 18 L HA -0.129 4.212 4.340 0.002 0.000 0.208 18 L C 2.634 179.511 176.870 0.012 0.000 1.073 18 L CA 1.148 55.817 54.840 -0.284 0.000 0.745 18 L CB -0.210 41.507 42.059 -0.570 0.000 0.894 18 L HN -0.058 nan 8.230 nan 0.000 0.432 19 R N -0.197 120.325 120.500 0.036 0.000 2.066 19 R HA -0.144 4.197 4.340 0.002 0.000 0.232 19 R C 1.957 178.371 176.300 0.190 0.000 1.131 19 R CA 1.487 57.665 56.100 0.131 0.000 0.955 19 R CB -0.387 29.961 30.300 0.079 0.000 0.851 19 R HN 0.359 nan 8.270 nan 0.000 0.432 20 D N 0.260 120.766 120.400 0.177 0.000 2.117 20 D HA -0.125 4.516 4.640 0.002 0.000 0.197 20 D C 2.068 178.435 176.300 0.112 0.000 0.987 20 D CA 1.898 56.009 54.000 0.185 0.000 0.829 20 D CB -0.203 40.758 40.800 0.268 0.000 0.961 20 D HN 0.229 nan 8.370 nan 0.000 0.460 21 S N -0.384 115.340 115.700 0.039 0.000 2.387 21 S HA -0.134 4.337 4.470 0.002 0.000 0.226 21 S C 2.029 176.559 174.600 -0.116 0.000 1.026 21 S CA 0.255 58.195 58.200 -0.433 0.000 0.972 21 S CB -0.907 62.074 63.200 -0.365 0.000 0.814 21 S HN 0.495 nan 8.310 nan 0.000 0.477 22 W N 2.920 124.246 121.300 0.044 0.000 2.402 22 W HA -0.052 4.609 4.660 0.001 0.000 0.286 22 W C 2.121 178.636 176.519 -0.005 0.000 1.221 22 W CA 1.453 58.849 57.345 0.085 0.000 1.257 22 W CB -0.163 29.410 29.460 0.189 0.000 1.120 22 W HN 0.396 nan 8.180 nan 0.000 0.551 23 K N 0.403 120.805 120.400 0.003 0.000 2.103 23 K HA -0.212 4.109 4.320 0.002 0.000 0.207 23 K C 1.680 178.169 176.600 -0.186 0.000 1.048 23 K CA 1.999 58.234 56.287 -0.086 0.000 0.930 23 K CB -0.302 32.211 32.500 0.022 0.000 0.716 23 K HN 0.054 nan 8.250 nan 0.000 0.444 24 V N 0.797 120.619 119.914 -0.154 0.000 2.331 24 V HA -0.186 3.935 4.120 0.002 0.000 0.242 24 V C 2.227 178.158 176.094 -0.273 0.000 1.034 24 V CA 1.172 63.393 62.300 -0.133 0.000 1.027 24 V CB -0.314 31.542 31.823 0.055 0.000 0.667 24 V HN 0.203 nan 8.190 nan 0.000 0.457 25 I N 1.718 122.060 120.570 -0.380 0.000 2.179 25 I HA -0.137 4.034 4.170 0.002 0.000 0.242 25 I C 2.468 178.134 176.117 -0.751 0.000 1.088 25 I CA 1.918 62.936 61.300 -0.469 0.000 1.357 25 I CB -1.248 36.501 38.000 -0.418 0.000 1.051 25 I HN 0.315 nan 8.210 nan 0.000 0.409 26 G N -0.704 107.296 108.800 -1.333 0.000 2.625 26 G HA2 -0.162 3.799 3.960 0.002 0.000 0.214 26 G HA3 -0.162 3.799 3.960 0.002 0.000 0.214 26 G C 1.635 176.090 174.900 -0.742 0.000 1.132 26 G CA 0.907 45.038 45.100 -1.614 0.000 0.782 26 G HN 0.518 nan 8.290 nan 0.000 0.538 27 S N -0.920 114.477 115.700 -0.504 0.000 2.522 27 S HA 0.031 4.502 4.470 0.002 0.000 0.227 27 S C 0.640 175.108 174.600 -0.220 0.000 0.986 27 S CA 0.724 58.753 58.200 -0.286 0.000 0.929 27 S CB 0.294 63.374 63.200 -0.201 0.000 0.769 27 S HN 0.180 nan 8.310 nan 0.000 0.529 28 D N 0.463 120.710 120.400 -0.255 0.000 2.517 28 D HA 0.330 4.971 4.640 0.002 0.000 0.263 28 D C 0.544 176.725 176.300 -0.198 0.000 1.233 28 D CA -0.414 53.479 54.000 -0.178 0.000 0.849 28 D CB 0.593 41.310 40.800 -0.138 0.000 1.261 28 D HN 0.060 nan 8.370 nan 0.000 0.516 29 K N 0.820 121.098 120.400 -0.203 0.000 2.057 29 K HA -0.142 4.179 4.320 0.002 0.000 0.207 29 K C 1.749 178.286 176.600 -0.106 0.000 1.049 29 K CA 0.857 57.029 56.287 -0.191 0.000 0.931 29 K CB 0.353 32.716 32.500 -0.229 0.000 0.714 29 K HN 0.177 nan 8.250 nan 0.000 0.440 30 K N 0.640 121.002 120.400 -0.063 0.000 2.002 30 K HA -0.130 4.191 4.320 0.002 0.000 0.209 30 K C 2.227 178.800 176.600 -0.045 0.000 1.048 30 K CA 1.663 57.932 56.287 -0.030 0.000 0.930 30 K CB -0.317 32.178 32.500 -0.009 0.000 0.714 30 K HN 0.210 nan 8.250 nan 0.000 0.438 31 G N 0.850 109.614 108.800 -0.060 0.000 2.433 31 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 31 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 31 G C 1.308 176.161 174.900 -0.078 0.000 1.186 31 G CA 0.804 45.867 45.100 -0.061 0.000 0.779 31 G HN 0.299 nan 8.290 nan 0.000 0.543 32 N N 1.122 119.757 118.700 -0.109 0.000 2.331 32 N HA -0.050 4.691 4.740 0.002 0.000 0.180 32 N C 2.308 177.747 175.510 -0.118 0.000 1.019 32 N CA 1.104 54.078 53.050 -0.127 0.000 0.881 32 N CB -0.535 37.846 38.487 -0.177 0.000 0.972 32 N HN 0.322 nan 8.380 nan 0.000 0.435 33 G N 0.727 109.466 108.800 -0.102 0.000 2.402 33 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 33 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 33 G C 1.661 176.515 174.900 -0.076 0.000 1.162 33 G CA 0.506 45.555 45.100 -0.085 0.000 0.777 33 G HN 0.177 nan 8.290 nan 0.000 0.539 34 V N 1.429 121.311 119.914 -0.054 0.000 2.427 34 V HA -0.050 4.071 4.120 0.002 0.000 0.248 34 V C 3.267 179.321 176.094 -0.066 0.000 1.051 34 V CA 1.768 64.046 62.300 -0.037 0.000 1.048 34 V CB -0.552 31.264 31.823 -0.011 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.050 122.725 122.820 -0.075 0.000 1.902 35 A HA -0.191 4.130 4.320 0.002 0.000 0.217 35 A C 2.155 179.670 177.584 -0.116 0.000 1.181 35 A CA 2.015 54.002 52.037 -0.082 0.000 0.623 35 A CB -0.534 18.418 19.000 -0.079 0.000 0.818 35 A HN 0.448 nan 8.150 nan 0.000 0.443 36 L N -0.890 120.251 121.223 -0.137 0.000 2.017 36 L HA -0.161 4.180 4.340 0.002 0.000 0.208 36 L C 2.402 179.124 176.870 -0.246 0.000 1.073 36 L CA 2.053 56.791 54.840 -0.170 0.000 0.745 36 L CB -0.446 41.517 42.059 -0.161 0.000 0.894 36 L HN 0.294 nan 8.230 nan 0.000 0.432 37 M N -0.686 118.745 119.600 -0.282 0.000 2.117 37 M HA -0.138 4.343 4.480 0.002 0.000 0.262 37 M C 2.345 178.227 176.300 -0.697 0.000 1.065 37 M CA 2.149 57.118 55.300 -0.551 0.000 1.114 37 M CB -1.834 30.540 32.600 -0.377 0.000 1.361 37 M HN 0.577 nan 8.290 nan 0.000 0.408 38 T N -2.658 111.731 114.554 -0.276 0.000 2.788 38 T HA -0.099 4.252 4.350 0.002 0.000 0.268 38 T C 1.791 176.433 174.700 -0.097 0.000 1.044 38 T CA 1.938 63.991 62.100 -0.079 0.000 1.139 38 T CB -0.902 67.966 68.868 -0.001 0.000 0.867 38 T HN 0.275 nan 8.240 nan 0.000 0.454 39 T N 2.223 116.691 114.554 -0.143 0.000 2.777 39 T HA 0.056 4.407 4.350 0.002 0.000 0.266 39 T C 1.787 176.414 174.700 -0.121 0.000 1.040 39 T CA 1.150 63.189 62.100 -0.101 0.000 1.141 39 T CB -0.524 68.285 68.868 -0.099 0.000 0.868 39 T HN 0.253 nan 8.240 nan 0.000 0.444 40 L N 0.733 121.807 121.223 -0.249 0.000 2.012 40 L HA -0.032 4.309 4.340 0.002 0.000 0.210 40 L C 1.885 178.695 176.870 -0.101 0.000 1.073 40 L CA 1.872 56.566 54.840 -0.242 0.000 0.748 40 L CB -0.875 40.923 42.059 -0.434 0.000 0.891 40 L HN 0.135 nan 8.230 nan 0.000 0.431 41 F N 0.026 119.939 119.950 -0.061 0.000 2.186 41 F HA -0.034 4.494 4.527 0.001 0.000 0.299 41 F C 2.548 178.336 175.800 -0.020 0.000 1.090 41 F CA 0.815 58.788 58.000 -0.045 0.000 1.307 41 F CB -1.688 37.263 39.000 -0.081 0.000 1.019 41 F HN 0.213 nan 8.300 nan 0.000 0.489 42 A N -0.079 122.830 122.820 0.148 0.000 1.897 42 A HA -0.122 4.199 4.320 0.002 0.000 0.215 42 A C 1.835 179.455 177.584 0.059 0.000 1.181 42 A CA 1.860 53.948 52.037 0.084 0.000 0.620 42 A CB -0.694 18.335 19.000 0.048 0.000 0.821 42 A HN 0.241 nan 8.150 nan 0.000 0.443 43 D N -0.370 120.056 120.400 0.042 0.000 2.249 43 D HA 0.023 4.664 4.640 0.002 0.000 0.205 43 D C -0.257 176.074 176.300 0.051 0.000 0.962 43 D CA 0.783 54.803 54.000 0.034 0.000 0.860 43 D CB -0.160 40.647 40.800 0.012 0.000 0.955 43 D HN 0.442 nan 8.370 nan 0.000 0.505 44 N N 0.351 119.098 118.700 0.077 0.000 2.791 44 N HA 0.144 4.885 4.740 0.002 0.000 0.265 44 N C 0.417 176.013 175.510 0.143 0.000 1.580 44 N CA -0.118 52.993 53.050 0.101 0.000 0.809 44 N CB 1.069 39.620 38.487 0.107 0.000 1.178 44 N HN -0.078 nan 8.380 nan 0.000 0.499 45 Q N 0.538 120.405 119.800 0.111 0.000 2.234 45 Q HA -0.205 4.136 4.340 0.002 0.000 0.206 45 Q C 1.448 177.504 176.000 0.094 0.000 0.980 45 Q CA 1.065 56.929 55.803 0.101 0.000 0.869 45 Q CB 0.107 28.878 28.738 0.056 0.000 0.912 45 Q HN 0.615 nan 8.270 nan 0.000 0.436 46 E N 0.583 120.838 120.200 0.091 0.000 2.472 46 E HA -0.134 4.217 4.350 0.002 0.000 0.200 46 E C 1.372 178.034 176.600 0.104 0.000 1.046 46 E CA 1.545 57.985 56.400 0.068 0.000 0.871 46 E CB -0.165 29.573 29.700 0.063 0.000 0.806 46 E HN 0.382 nan 8.360 nan 0.000 0.533 47 T N -1.804 112.885 114.554 0.224 0.000 3.057 47 T HA 0.190 4.541 4.350 0.002 0.000 0.254 47 T C 2.091 177.071 174.700 0.467 0.000 1.094 47 T CA 0.003 62.354 62.100 0.418 0.000 1.088 47 T CB -0.435 68.742 68.868 0.515 0.000 0.934 47 T HN 0.110 nan 8.240 nan 0.000 0.497 48 I N 2.045 122.778 120.570 0.271 0.000 2.315 48 I HA -0.099 4.072 4.170 0.002 0.000 0.251 48 I C 2.927 179.098 176.117 0.091 0.000 1.125 48 I CA 1.412 62.775 61.300 0.104 0.000 1.392 48 I CB -0.841 37.096 38.000 -0.105 0.000 1.065 48 I HN 0.451 nan 8.210 nan 0.000 0.424 49 G N 0.226 109.015 108.800 -0.018 0.000 2.442 49 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 49 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 49 G C 1.390 176.229 174.900 -0.101 0.000 1.141 49 G CA 0.652 45.681 45.100 -0.118 0.000 0.763 49 G HN 0.313 nan 8.290 nan 0.000 0.554 50 Y N -0.333 119.970 120.300 0.005 0.000 2.333 50 Y HA 0.084 4.635 4.550 0.002 0.000 0.290 50 Y C 1.443 177.138 175.900 -0.343 0.000 1.144 50 Y CA 0.287 58.273 58.100 -0.189 0.000 1.228 50 Y CB -0.291 37.983 38.460 -0.312 0.000 0.985 50 Y HN 0.205 nan 8.280 nan 0.000 0.542 51 F N -0.155 119.859 119.950 0.106 0.000 2.798 51 F HA 0.224 4.752 4.527 0.001 0.000 0.291 51 F C 1.751 177.510 175.800 -0.068 0.000 1.174 51 F CA -0.477 57.525 58.000 0.002 0.000 1.392 51 F CB -0.245 38.749 39.000 -0.010 0.000 0.966 51 F HN -0.125 nan 8.300 nan 0.000 0.509 52 K N 1.220 121.651 120.400 0.051 0.000 2.127 52 K HA -0.252 4.069 4.320 0.002 0.000 0.208 52 K C 2.387 178.991 176.600 0.008 0.000 1.047 52 K CA 1.533 57.823 56.287 0.006 0.000 0.927 52 K CB -0.057 32.433 32.500 -0.016 0.000 0.716 52 K HN 0.282 nan 8.250 nan 0.000 0.450 53 R N 0.691 121.200 120.500 0.014 0.000 2.152 53 R HA -0.088 4.253 4.340 0.002 0.000 0.232 53 R C 1.895 178.208 176.300 0.023 0.000 1.117 53 R CA 1.127 57.235 56.100 0.013 0.000 0.981 53 R CB -0.140 30.165 30.300 0.009 0.000 0.870 53 R HN 0.281 nan 8.270 nan 0.000 0.451 54 L N 0.055 121.301 121.223 0.038 0.000 2.552 54 L HA 0.128 4.469 4.340 0.002 0.000 0.227 54 L C 1.387 178.258 176.870 0.002 0.000 1.146 54 L CA 0.426 55.284 54.840 0.031 0.000 0.858 54 L CB -0.479 41.604 42.059 0.040 0.000 0.969 54 L HN 0.539 nan 8.230 nan 0.000 0.451 55 G N 0.651 109.443 108.800 -0.013 0.000 2.512 55 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 55 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 55 G C -0.280 174.586 174.900 -0.057 0.000 1.199 55 G CA 0.011 45.095 45.100 -0.027 0.000 0.941 55 G HN 0.270 nan 8.290 nan 0.000 0.569 56 D N 1.514 121.884 120.400 -0.050 0.000 2.383 56 D HA 0.335 4.976 4.640 0.002 0.000 0.245 56 D C 1.966 178.218 176.300 -0.079 0.000 1.263 56 D CA 0.513 54.473 54.000 -0.067 0.000 0.936 56 D CB 0.649 41.423 40.800 -0.042 0.000 1.053 56 D HN 1.102 nan 8.370 nan 0.000 0.507 57 V N 1.949 121.769 119.914 -0.156 0.000 3.141 57 V HA -0.104 4.017 4.120 0.002 0.000 0.265 57 V C 1.845 177.899 176.094 -0.066 0.000 1.126 57 V CA 1.362 63.562 62.300 -0.167 0.000 1.141 57 V CB -0.829 30.660 31.823 -0.557 0.000 0.743 57 V HN 0.484 nan 8.190 nan 0.000 0.492 58 S N -0.096 115.564 115.700 -0.067 0.000 2.515 58 S HA -0.100 4.371 4.470 0.002 0.000 0.231 58 S C 1.750 176.351 174.600 0.002 0.000 0.987 58 S CA 0.995 59.184 58.200 -0.018 0.000 0.936 58 S CB -0.515 62.668 63.200 -0.028 0.000 0.766 58 S HN 0.743 nan 8.310 nan 0.000 0.528 59 Q N 0.943 120.742 119.800 -0.002 0.000 2.472 59 Q HA 0.234 4.575 4.340 0.002 0.000 0.208 59 Q C 1.720 177.732 176.000 0.020 0.000 0.958 59 Q CA 0.198 56.005 55.803 0.006 0.000 0.932 59 Q CB -0.394 28.345 28.738 0.002 0.000 1.007 59 Q HN 0.727 nan 8.270 nan 0.000 0.508 60 G N 1.838 110.659 108.800 0.036 0.000 2.651 60 G HA2 -0.469 3.492 3.960 0.002 0.000 0.315 60 G HA3 -0.469 3.492 3.960 0.002 0.000 0.315 60 G C 0.696 175.620 174.900 0.040 0.000 1.258 60 G CA 0.773 45.901 45.100 0.048 0.000 1.002 60 G HN 0.363 nan 8.290 nan 0.000 0.551 61 M N 1.445 121.061 119.600 0.027 0.000 2.267 61 M HA 0.168 4.649 4.480 0.002 0.000 0.263 61 M C 2.659 178.973 176.300 0.023 0.000 1.063 61 M CA 2.713 58.026 55.300 0.023 0.000 1.090 61 M CB -0.658 31.949 32.600 0.012 0.000 1.392 61 M HN 1.174 nan 8.290 nan 0.000 0.422 62 A N -0.389 122.443 122.820 0.019 0.000 2.119 62 A HA -0.023 4.298 4.320 0.002 0.000 0.217 62 A C 1.163 178.759 177.584 0.019 0.000 1.153 62 A CA 0.553 52.600 52.037 0.016 0.000 0.692 62 A CB -0.830 18.177 19.000 0.011 0.000 0.799 62 A HN 0.573 nan 8.150 nan 0.000 0.458 63 N N 0.850 119.565 118.700 0.026 0.000 2.406 63 N HA 0.034 4.775 4.740 0.002 0.000 0.251 63 N C -0.411 175.122 175.510 0.040 0.000 1.069 63 N CA -0.163 52.904 53.050 0.028 0.000 0.947 63 N CB 0.618 39.122 38.487 0.029 0.000 1.111 63 N HN 0.156 nan 8.380 nan 0.000 0.497 64 D N 3.483 123.904 120.400 0.035 0.000 2.123 64 D HA -0.167 4.474 4.640 0.002 0.000 0.196 64 D C 1.172 177.507 176.300 0.058 0.000 0.992 64 D CA 1.461 55.485 54.000 0.041 0.000 0.833 64 D CB 0.435 41.254 40.800 0.032 0.000 0.954 64 D HN 0.615 nan 8.370 nan 0.000 0.455 65 K N 0.045 120.481 120.400 0.059 0.000 2.057 65 K HA -0.107 4.214 4.320 0.002 0.000 0.206 65 K C 2.102 178.776 176.600 0.123 0.000 1.050 65 K CA 0.323 56.658 56.287 0.080 0.000 0.935 65 K CB -0.149 32.387 32.500 0.061 0.000 0.715 65 K HN 0.028 nan 8.250 nan 0.000 0.439 66 L N 1.522 122.811 121.223 0.110 0.000 2.056 66 L HA -0.127 4.214 4.340 0.002 0.000 0.207 66 L C 2.334 179.304 176.870 0.167 0.000 1.078 66 L CA 1.594 56.527 54.840 0.154 0.000 0.749 66 L CB -0.357 41.774 42.059 0.121 0.000 0.901 66 L HN 0.013 nan 8.230 nan 0.000 0.433 67 R N -0.825 119.740 120.500 0.108 0.000 2.081 67 R HA -0.110 4.231 4.340 0.002 0.000 0.235 67 R C 2.190 178.547 176.300 0.094 0.000 1.131 67 R CA 1.353 57.504 56.100 0.084 0.000 0.960 67 R CB -0.760 29.575 30.300 0.057 0.000 0.856 67 R HN 0.542 nan 8.270 nan 0.000 0.436 68 G N -0.567 108.295 108.800 0.104 0.000 2.421 68 G HA2 -0.359 3.602 3.960 0.002 0.000 0.216 68 G HA3 -0.359 3.602 3.960 0.002 0.000 0.216 68 G C 1.238 176.214 174.900 0.126 0.000 1.171 68 G CA 1.371 46.532 45.100 0.101 0.000 0.775 68 G HN 0.531 nan 8.290 nan 0.000 0.543 69 H N 0.929 120.050 119.070 0.084 0.000 2.321 69 H HA -0.024 4.533 4.556 0.002 0.000 0.300 69 H C 2.718 178.107 175.328 0.102 0.000 1.087 69 H CA 2.126 58.237 56.048 0.105 0.000 1.319 69 H CB -0.196 29.647 29.762 0.135 0.000 1.379 69 H HN 0.276 nan 8.280 nan 0.000 0.501 70 S N -0.058 115.635 115.700 -0.011 0.000 2.368 70 S HA -0.106 4.365 4.470 0.002 0.000 0.225 70 S C 2.302 176.870 174.600 -0.053 0.000 1.030 70 S CA 1.361 59.517 58.200 -0.074 0.000 0.999 70 S CB -0.236 62.978 63.200 0.023 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.330 121.913 120.570 0.021 0.000 2.226 71 I HA -0.179 3.992 4.170 0.002 0.000 0.245 71 I C 2.469 178.689 176.117 0.171 0.000 1.100 71 I CA 1.153 62.505 61.300 0.088 0.000 1.374 71 I CB -0.769 37.309 38.000 0.130 0.000 1.057 71 I HN 0.268 nan 8.210 nan 0.000 0.413 72 T N 1.365 115.988 114.554 0.115 0.000 2.788 72 T HA -0.188 4.163 4.350 0.002 0.000 0.268 72 T C 1.959 176.715 174.700 0.094 0.000 1.044 72 T CA 1.222 63.406 62.100 0.139 0.000 1.139 72 T CB -0.353 68.549 68.868 0.058 0.000 0.867 72 T HN 0.336 nan 8.240 nan 0.000 0.454 73 L N 0.420 121.613 121.223 -0.050 0.000 2.079 73 L HA -0.095 4.246 4.340 0.002 0.000 0.210 73 L C 2.200 179.076 176.870 0.010 0.000 1.081 73 L CA 1.359 56.175 54.840 -0.041 0.000 0.752 73 L CB -0.335 41.629 42.059 -0.159 0.000 0.896 73 L HN 0.186 nan 8.230 nan 0.000 0.433 74 M N -1.390 118.213 119.600 0.005 0.000 2.374 74 M HA -0.174 4.307 4.480 0.002 0.000 0.264 74 M C 1.967 178.235 176.300 -0.053 0.000 1.067 74 M CA 1.479 56.790 55.300 0.017 0.000 1.103 74 M CB -1.047 31.522 32.600 -0.051 0.000 1.402 74 M HN 0.311 nan 8.290 nan 0.000 0.444 75 Y N 0.044 120.376 120.300 0.054 0.000 2.519 75 Y HA 0.090 4.642 4.550 0.002 0.000 0.287 75 Y C 2.447 178.291 175.900 -0.092 0.000 1.128 75 Y CA 0.899 59.014 58.100 0.026 0.000 1.282 75 Y CB -0.594 37.879 38.460 0.021 0.000 1.027 75 Y HN 0.238 nan 8.280 nan 0.000 0.551 76 A N -0.197 122.599 122.820 -0.040 0.000 1.929 76 A HA -0.077 4.244 4.320 0.002 0.000 0.216 76 A C 2.110 179.245 177.584 -0.749 0.000 1.176 76 A CA 1.125 52.988 52.037 -0.290 0.000 0.628 76 A CB -0.805 18.145 19.000 -0.085 0.000 0.816 76 A HN 0.432 nan 8.150 nan 0.000 0.444 77 L N -0.967 119.955 121.223 -0.502 0.000 2.093 77 L HA -0.189 4.152 4.340 0.002 0.000 0.208 77 L C 2.811 179.280 176.870 -0.669 0.000 1.085 77 L CA 1.573 56.076 54.840 -0.562 0.000 0.755 77 L CB -0.469 41.357 42.059 -0.388 0.000 0.904 77 L HN 0.480 nan 8.230 nan 0.000 0.435 78 Q N 0.811 120.332 119.800 -0.465 0.000 2.096 78 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 78 Q C 1.977 177.862 176.000 -0.192 0.000 0.982 78 Q CA 1.898 57.539 55.803 -0.270 0.000 0.850 78 Q CB -0.276 28.523 28.738 0.101 0.000 0.901 78 Q HN 0.335 nan 8.270 nan 0.000 0.422 79 N N -0.558 118.038 118.700 -0.174 0.000 2.043 79 N HA -0.156 4.585 4.740 0.002 0.000 0.193 79 N C 1.378 176.877 175.510 -0.018 0.000 1.037 79 N CA 1.580 54.575 53.050 -0.091 0.000 0.851 79 N CB -0.393 38.019 38.487 -0.124 0.000 1.027 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.405 121.250 119.950 -0.175 0.000 2.095 80 F HA -0.122 4.405 4.527 0.001 0.000 0.298 80 F C 2.395 178.047 175.800 -0.247 0.000 1.104 80 F CA 0.393 58.262 58.000 -0.219 0.000 1.232 80 F CB -0.995 37.846 39.000 -0.266 0.000 0.987 80 F HN 0.049 nan 8.300 nan 0.000 0.475 81 I N 0.276 120.761 120.570 -0.142 0.000 2.208 81 I HA -0.267 3.904 4.170 0.002 0.000 0.245 81 I C 1.941 177.992 176.117 -0.110 0.000 1.097 81 I CA 1.548 62.710 61.300 -0.229 0.000 1.363 81 I CB -1.273 36.452 38.000 -0.458 0.000 1.051 81 I HN 0.103 nan 8.210 nan 0.000 0.413 82 D N 0.365 120.726 120.400 -0.066 0.000 2.264 82 D HA -0.135 4.506 4.640 0.002 0.000 0.208 82 D C 1.954 178.249 176.300 -0.008 0.000 0.966 82 D CA 0.752 54.744 54.000 -0.012 0.000 0.864 82 D CB -0.052 40.758 40.800 0.017 0.000 0.933 82 D HN 0.367 nan 8.370 nan 0.000 0.499 83 Q N -0.116 119.680 119.800 -0.008 0.000 2.360 83 Q HA 0.158 4.499 4.340 0.002 0.000 0.202 83 Q C 2.224 178.200 176.000 -0.041 0.000 0.915 83 Q CA -0.118 55.679 55.803 -0.010 0.000 0.943 83 Q CB 0.157 28.901 28.738 0.011 0.000 1.064 83 Q HN 0.380 nan 8.270 nan 0.000 0.511 84 L N 0.630 121.816 121.223 -0.062 0.000 2.189 84 L HA -0.220 4.121 4.340 0.002 0.000 0.214 84 L C 1.527 178.361 176.870 -0.060 0.000 1.097 84 L CA 1.114 55.904 54.840 -0.084 0.000 0.764 84 L CB -0.282 41.715 42.059 -0.104 0.000 0.900 84 L HN 0.141 nan 8.230 nan 0.000 0.436 85 D N -0.334 120.043 120.400 -0.038 0.000 2.178 85 D HA -0.102 4.539 4.640 0.002 0.000 0.202 85 D C 0.967 177.254 176.300 -0.022 0.000 0.974 85 D CA 0.960 54.944 54.000 -0.026 0.000 0.841 85 D CB -0.031 40.761 40.800 -0.013 0.000 0.953 85 D HN 0.182 nan 8.370 nan 0.000 0.478 86 N N 0.423 119.111 118.700 -0.020 0.000 2.564 86 N HA 0.087 4.828 4.740 0.002 0.000 0.248 86 N C -1.995 173.504 175.510 -0.019 0.000 0.986 86 N CA -1.752 51.291 53.050 -0.012 0.000 0.921 86 N CB 2.216 40.701 38.487 -0.002 0.000 1.136 86 N HN -0.172 nan 8.380 nan 0.000 0.509 87 P HA -0.124 nan 4.420 nan 0.000 0.218 87 P C 0.424 177.721 177.300 -0.005 0.000 1.148 87 P CA 1.116 64.201 63.100 -0.025 0.000 0.822 87 P CB 0.641 32.342 31.700 0.002 0.000 0.784 88 D N 0.098 120.521 120.400 0.037 0.000 2.144 88 D HA -0.126 4.515 4.640 0.002 0.000 0.200 88 D C 1.497 177.811 176.300 0.025 0.000 0.978 88 D CA 1.080 55.122 54.000 0.069 0.000 0.833 88 D CB -0.361 40.480 40.800 0.069 0.000 0.961 88 D HN 0.192 nan 8.370 nan 0.000 0.470 89 D N 0.295 120.700 120.400 0.007 0.000 2.194 89 D HA -0.065 4.576 4.640 0.002 0.000 0.204 89 D C 2.177 178.468 176.300 -0.015 0.000 0.964 89 D CA 0.063 54.066 54.000 0.005 0.000 0.846 89 D CB -0.168 40.639 40.800 0.011 0.000 0.962 89 D HN 0.114 nan 8.370 nan 0.000 0.490 90 L N 0.759 121.952 121.223 -0.050 0.000 2.046 90 L HA -0.130 4.211 4.340 0.002 0.000 0.208 90 L C 2.139 178.913 176.870 -0.160 0.000 1.077 90 L CA 1.344 56.124 54.840 -0.100 0.000 0.747 90 L CB -0.477 41.492 42.059 -0.149 0.000 0.896 90 L HN -0.149 nan 8.230 nan 0.000 0.432 91 V N -0.166 119.640 119.914 -0.180 0.000 2.343 91 V HA -0.356 3.765 4.120 0.002 0.000 0.247 91 V C 2.884 178.888 176.094 -0.151 0.000 1.051 91 V CA 1.763 63.907 62.300 -0.260 0.000 1.036 91 V CB -1.039 30.535 31.823 -0.415 0.000 0.654 91 V HN 0.865 nan 8.190 nan 0.000 0.451 92 C N 0.555 119.819 119.300 -0.061 0.000 2.435 92 C HA -0.026 4.435 4.460 0.002 0.000 0.279 92 C C 2.610 177.619 174.990 0.032 0.000 1.321 92 C CA 0.680 59.695 59.018 -0.005 0.000 1.752 92 C CB -1.539 26.215 27.740 0.023 0.000 1.959 92 C HN 0.495 nan 8.230 nan 0.000 0.500 93 V N 0.085 120.029 119.914 0.051 0.000 2.591 93 V HA 0.010 4.131 4.120 0.002 0.000 0.249 93 V C 2.409 178.635 176.094 0.219 0.000 1.053 93 V CA 1.821 64.212 62.300 0.151 0.000 1.068 93 V CB -1.310 30.636 31.823 0.203 0.000 0.689 93 V HN 0.402 nan 8.190 nan 0.000 0.462 94 V N 1.042 120.971 119.914 0.025 0.000 2.358 94 V HA -0.202 3.919 4.120 0.002 0.000 0.246 94 V C 2.788 178.910 176.094 0.047 0.000 1.047 94 V CA 2.465 64.694 62.300 -0.118 0.000 1.035 94 V CB -0.730 30.836 31.823 -0.428 0.000 0.658 94 V HN 0.616 nan 8.190 nan 0.000 0.452 95 E N -0.191 120.013 120.200 0.007 0.000 2.106 95 E HA -0.210 4.141 4.350 0.002 0.000 0.192 95 E C 2.285 178.947 176.600 0.104 0.000 0.984 95 E CA 0.778 57.196 56.400 0.030 0.000 0.806 95 E CB -0.165 29.528 29.700 -0.012 0.000 0.750 95 E HN 0.348 nan 8.360 nan 0.000 0.458 96 K N 1.178 121.660 120.400 0.136 0.000 2.057 96 K HA -0.173 4.148 4.320 0.002 0.000 0.207 96 K C 1.973 178.698 176.600 0.208 0.000 1.049 96 K CA 1.084 57.457 56.287 0.144 0.000 0.931 96 K CB -0.350 32.234 32.500 0.140 0.000 0.714 96 K HN 0.133 nan 8.250 nan 0.000 0.440 97 F N 1.378 121.408 119.950 0.134 0.000 2.186 97 F HA -0.050 4.477 4.527 0.001 0.000 0.299 97 F C 1.971 177.905 175.800 0.223 0.000 1.090 97 F CA 1.378 59.506 58.000 0.213 0.000 1.307 97 F CB -0.441 38.763 39.000 0.339 0.000 1.019 97 F HN 0.075 nan 8.300 nan 0.000 0.489 98 A N 0.000 123.051 122.820 0.385 0.000 1.930 98 A HA -0.075 4.246 4.320 0.002 0.000 0.217 98 A C 2.306 179.931 177.584 0.067 0.000 1.175 98 A CA 1.722 53.861 52.037 0.170 0.000 0.627 98 A CB -1.356 17.684 19.000 0.067 0.000 0.815 98 A HN 0.268 nan 8.150 nan 0.000 0.443 99 V N 0.905 120.852 119.914 0.055 0.000 2.332 99 V HA -0.304 3.817 4.120 0.002 0.000 0.248 99 V C 2.172 178.248 176.094 -0.030 0.000 1.055 99 V CA 2.368 64.676 62.300 0.013 0.000 1.038 99 V CB -1.177 30.656 31.823 0.017 0.000 0.651 99 V HN 0.624 nan 8.190 nan 0.000 0.450 100 N N -0.561 118.099 118.700 -0.067 0.000 2.272 100 N HA -0.164 4.577 4.740 0.002 0.000 0.185 100 N C 1.652 176.969 175.510 -0.322 0.000 1.014 100 N CA 1.434 54.366 53.050 -0.196 0.000 0.870 100 N CB -0.249 38.070 38.487 -0.280 0.000 0.975 100 N HN 0.661 nan 8.380 nan 0.000 0.433 101 H N -0.755 118.205 119.070 -0.184 0.000 2.486 101 H HA 0.274 4.831 4.556 0.001 0.000 0.287 101 H C 1.733 176.994 175.328 -0.111 0.000 1.010 101 H CA 0.340 56.298 56.048 -0.150 0.000 1.324 101 H CB 0.166 29.853 29.762 -0.124 0.000 1.446 101 H HN 0.108 nan 8.280 nan 0.000 0.537 102 I N 0.741 121.322 120.570 0.017 0.000 2.264 102 I HA -0.277 3.894 4.170 0.002 0.000 0.248 102 I C 2.295 178.398 176.117 -0.023 0.000 1.111 102 I CA 1.838 63.135 61.300 -0.005 0.000 1.382 102 I CB -0.357 37.640 38.000 -0.005 0.000 1.060 102 I HN 0.442 nan 8.210 nan 0.000 0.418 103 T N -1.678 112.850 114.554 -0.043 0.000 2.915 103 T HA -0.137 4.214 4.350 0.002 0.000 0.269 103 T C 1.816 176.484 174.700 -0.054 0.000 1.071 103 T CA 0.803 62.876 62.100 -0.046 0.000 1.132 103 T CB -0.229 68.606 68.868 -0.055 0.000 0.878 103 T HN 0.102 nan 8.240 nan 0.000 0.479 104 R N 0.839 121.286 120.500 -0.088 0.000 2.320 104 R HA 0.296 4.637 4.340 0.002 0.000 0.211 104 R C 0.393 176.651 176.300 -0.069 0.000 0.931 104 R CA -0.108 55.932 56.100 -0.101 0.000 1.071 104 R CB -0.226 29.952 30.300 -0.203 0.000 1.025 104 R HN 0.217 nan 8.270 nan 0.000 0.495 105 K N 0.232 120.609 120.400 -0.039 0.000 3.167 105 K HA -0.155 4.166 4.320 0.002 0.000 0.272 105 K C -0.731 175.836 176.600 -0.055 0.000 1.137 105 K CA 0.551 56.837 56.287 -0.001 0.000 0.800 105 K CB -1.412 31.135 32.500 0.078 0.000 1.253 105 K HN 0.123 nan 8.250 nan 0.000 0.497 106 I N 1.624 122.133 120.570 -0.101 0.000 2.315 106 I HA 0.089 4.260 4.170 0.002 0.000 0.291 106 I C 1.457 177.578 176.117 0.006 0.000 1.006 106 I CA -0.281 60.951 61.300 -0.115 0.000 1.265 106 I CB 1.153 39.123 38.000 -0.051 0.000 1.387 106 I HN 0.171 nan 8.210 nan 0.000 0.475 107 S N 4.905 120.625 115.700 0.032 0.000 2.645 107 S HA 0.515 4.986 4.470 0.002 0.000 0.266 107 S C 1.280 175.930 174.600 0.083 0.000 1.258 107 S CA -0.060 58.171 58.200 0.052 0.000 0.990 107 S CB 1.614 64.851 63.200 0.061 0.000 0.967 107 S HN 0.681 nan 8.310 nan 0.000 0.556 108 A N 1.430 124.283 122.820 0.055 0.000 1.908 108 A HA 0.120 4.441 4.320 0.002 0.000 0.218 108 A C 2.398 180.057 177.584 0.125 0.000 1.181 108 A CA 1.916 53.993 52.037 0.067 0.000 0.627 108 A CB -1.741 17.272 19.000 0.022 0.000 0.818 108 A HN 1.353 nan 8.150 nan 0.000 0.445 109 A N -0.391 122.487 122.820 0.097 0.000 1.877 109 A HA -0.186 4.135 4.320 0.002 0.000 0.216 109 A C 1.980 179.635 177.584 0.119 0.000 1.186 109 A CA 1.652 53.747 52.037 0.097 0.000 0.620 109 A CB -0.515 18.532 19.000 0.077 0.000 0.822 109 A HN 0.613 nan 8.150 nan 0.000 0.443 110 E N -1.657 118.620 120.200 0.128 0.000 2.152 110 E HA -0.125 4.226 4.350 0.002 0.000 0.192 110 E C 1.730 178.412 176.600 0.137 0.000 0.983 110 E CA 0.844 57.323 56.400 0.131 0.000 0.818 110 E CB -0.209 29.566 29.700 0.126 0.000 0.758 110 E HN 0.689 nan 8.360 nan 0.000 0.467 111 F N 1.249 121.213 119.950 0.023 0.000 2.171 111 F HA -0.078 4.450 4.527 0.001 0.000 0.300 111 F C 2.174 177.999 175.800 0.042 0.000 1.090 111 F CA 1.603 59.616 58.000 0.022 0.000 1.293 111 F CB -0.306 38.692 39.000 -0.003 0.000 1.013 111 F HN -0.048 nan 8.300 nan 0.000 0.486 112 G N -0.093 108.826 108.800 0.198 0.000 2.498 112 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 112 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 112 G C 1.598 176.517 174.900 0.032 0.000 1.119 112 G CA 0.433 45.603 45.100 0.117 0.000 0.766 112 G HN 0.339 nan 8.290 nan 0.000 0.552 113 K N -0.493 119.917 120.400 0.016 0.000 2.519 113 K HA 0.036 4.357 4.320 0.002 0.000 0.196 113 K C 1.870 178.445 176.600 -0.040 0.000 1.041 113 K CA 0.138 56.430 56.287 0.009 0.000 0.954 113 K CB -0.016 32.510 32.500 0.043 0.000 0.774 113 K HN 0.327 nan 8.250 nan 0.000 0.480 114 I N 1.564 122.068 120.570 -0.111 0.000 2.928 114 I HA -0.152 4.019 4.170 0.002 0.000 0.266 114 I C 1.073 177.142 176.117 -0.079 0.000 1.234 114 I CA 1.049 62.263 61.300 -0.144 0.000 1.483 114 I CB -0.203 37.630 38.000 -0.277 0.000 1.097 114 I HN 0.139 nan 8.210 nan 0.000 0.455 115 N N 0.017 118.700 118.700 -0.029 0.000 2.166 115 N HA -0.143 4.598 4.740 0.002 0.000 0.186 115 N C 1.952 177.463 175.510 0.002 0.000 1.019 115 N CA 1.087 54.144 53.050 0.011 0.000 0.856 115 N CB -0.397 38.116 38.487 0.043 0.000 0.993 115 N HN 0.489 nan 8.380 nan 0.000 0.426 116 G N 1.764 110.562 108.800 -0.005 0.000 2.480 116 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 116 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 116 G C -0.790 174.095 174.900 -0.024 0.000 1.200 116 G CA 0.687 45.784 45.100 -0.005 0.000 0.782 116 G HN 0.270 nan 8.290 nan 0.000 0.554 117 P HA -0.034 nan 4.420 nan 0.000 0.216 117 P C 1.943 179.190 177.300 -0.089 0.000 1.150 117 P CA 0.697 63.751 63.100 -0.078 0.000 0.837 117 P CB -0.041 31.590 31.700 -0.114 0.000 0.786 118 I N -0.556 119.958 120.570 -0.093 0.000 2.179 118 I HA -0.278 3.893 4.170 0.002 0.000 0.242 118 I C 2.442 178.509 176.117 -0.084 0.000 1.088 118 I CA 1.558 62.780 61.300 -0.131 0.000 1.357 118 I CB -0.398 37.532 38.000 -0.117 0.000 1.051 118 I HN -0.052 nan 8.210 nan 0.000 0.409 119 K N 1.206 121.595 120.400 -0.019 0.000 2.057 119 K HA -0.207 4.114 4.320 0.002 0.000 0.207 119 K C 2.123 178.731 176.600 0.012 0.000 1.049 119 K CA 1.466 57.767 56.287 0.023 0.000 0.931 119 K CB 0.066 32.591 32.500 0.042 0.000 0.714 119 K HN 0.226 nan 8.250 nan 0.000 0.440 120 K N 0.046 120.440 120.400 -0.011 0.000 2.057 120 K HA -0.098 4.223 4.320 0.002 0.000 0.207 120 K C 2.022 178.608 176.600 -0.023 0.000 1.049 120 K CA 1.363 57.642 56.287 -0.012 0.000 0.931 120 K CB -0.029 32.457 32.500 -0.023 0.000 0.714 120 K HN -0.009 nan 8.250 nan 0.000 0.440 121 V N 1.975 121.857 119.914 -0.054 0.000 2.358 121 V HA -0.212 3.909 4.120 0.002 0.000 0.246 121 V C 2.250 178.317 176.094 -0.045 0.000 1.047 121 V CA 1.445 63.704 62.300 -0.069 0.000 1.035 121 V CB -0.402 31.349 31.823 -0.120 0.000 0.658 121 V HN 0.267 nan 8.190 nan 0.000 0.452 122 L N 0.130 121.327 121.223 -0.044 0.000 2.012 122 L HA -0.192 4.149 4.340 0.002 0.000 0.210 122 L C 2.765 179.715 176.870 0.132 0.000 1.073 122 L CA 1.687 56.547 54.840 0.034 0.000 0.748 122 L CB -0.806 41.283 42.059 0.049 0.000 0.891 122 L HN 0.373 nan 8.230 nan 0.000 0.431 123 A N 0.145 123.015 122.820 0.083 0.000 1.908 123 A HA -0.244 4.077 4.320 0.002 0.000 0.218 123 A C 2.437 180.044 177.584 0.038 0.000 1.181 123 A CA 2.079 54.158 52.037 0.069 0.000 0.627 123 A CB -0.788 18.239 19.000 0.046 0.000 0.818 123 A HN 0.549 nan 8.150 nan 0.000 0.445 124 S N -1.132 114.581 115.700 0.022 0.000 2.547 124 S HA -0.025 4.446 4.470 0.002 0.000 0.235 124 S C 1.141 175.746 174.600 0.007 0.000 0.980 124 S CA 1.114 59.316 58.200 0.003 0.000 0.941 124 S CB -0.046 63.147 63.200 -0.011 0.000 0.763 124 S HN 0.435 nan 8.310 nan 0.000 0.532 125 K N 1.229 121.658 120.400 0.049 0.000 2.414 125 K HA 0.265 4.586 4.320 0.002 0.000 0.204 125 K C 0.259 176.833 176.600 -0.044 0.000 1.026 125 K CA -0.122 56.209 56.287 0.073 0.000 1.108 125 K CB -0.228 32.403 32.500 0.217 0.000 0.855 125 K HN 0.337 nan 8.250 nan 0.000 0.517 126 N N 0.593 119.245 118.700 -0.079 0.000 2.815 126 N HA -0.182 4.559 4.740 0.002 0.000 0.249 126 N C -1.461 173.819 175.510 -0.382 0.000 1.114 126 N CA 0.377 53.302 53.050 -0.209 0.000 0.717 126 N CB -1.517 36.806 38.487 -0.273 0.000 1.074 126 N HN 0.091 nan 8.380 nan 0.000 0.555 127 F N 0.459 120.376 119.950 -0.056 0.000 2.375 127 F HA 0.561 5.089 4.527 0.002 0.000 0.361 127 F C 1.539 177.421 175.800 0.136 0.000 1.117 127 F CA 0.050 58.018 58.000 -0.052 0.000 1.037 127 F CB 1.426 40.291 39.000 -0.225 0.000 1.192 127 F HN 0.013 nan 8.300 nan 0.000 0.452 128 G N 1.839 110.864 108.800 0.375 0.000 2.508 128 G HA2 0.047 4.008 3.960 0.002 0.000 0.278 128 G HA3 0.047 4.008 3.960 0.002 0.000 0.278 128 G C 0.416 175.483 174.900 0.279 0.000 1.389 128 G CA -0.339 44.921 45.100 0.266 0.000 1.050 128 G HN 0.561 nan 8.290 nan 0.000 0.522 129 D N -0.746 119.752 120.400 0.163 0.000 2.172 129 D HA -0.140 4.501 4.640 0.002 0.000 0.196 129 D C 2.157 178.518 176.300 0.102 0.000 0.999 129 D CA 1.176 55.249 54.000 0.121 0.000 0.856 129 D CB 0.082 40.926 40.800 0.073 0.000 0.934 129 D HN 0.450 nan 8.370 nan 0.000 0.453 130 K N -0.271 120.162 120.400 0.055 0.000 2.044 130 K HA -0.214 4.107 4.320 0.002 0.000 0.210 130 K C 1.803 178.328 176.600 -0.124 0.000 1.049 130 K CA 1.271 57.500 56.287 -0.098 0.000 0.927 130 K CB -0.237 32.109 32.500 -0.256 0.000 0.713 130 K HN 0.264 nan 8.250 nan 0.000 0.443 131 Y N 0.127 120.536 120.300 0.183 0.000 2.263 131 Y HA -0.022 4.529 4.550 0.001 0.000 0.292 131 Y C 2.398 178.475 175.900 0.295 0.000 1.130 131 Y CA 0.965 59.212 58.100 0.246 0.000 1.179 131 Y CB -0.402 38.252 38.460 0.324 0.000 0.998 131 Y HN 0.186 nan 8.280 nan 0.000 0.532 132 A N 0.148 123.180 122.820 0.352 0.000 1.933 132 A HA -0.243 4.078 4.320 0.002 0.000 0.218 132 A C 2.086 179.801 177.584 0.218 0.000 1.175 132 A CA 1.902 54.101 52.037 0.270 0.000 0.628 132 A CB -0.951 18.153 19.000 0.174 0.000 0.814 132 A HN 0.617 nan 8.150 nan 0.000 0.444 133 N N -0.293 118.491 118.700 0.140 0.000 2.216 133 N HA -0.071 4.670 4.740 0.002 0.000 0.183 133 N C 1.923 177.465 175.510 0.052 0.000 1.017 133 N CA 0.893 53.989 53.050 0.077 0.000 0.861 133 N CB -0.175 38.330 38.487 0.030 0.000 0.986 133 N HN 0.405 nan 8.380 nan 0.000 0.428 134 A N 0.369 123.211 122.820 0.038 0.000 1.877 134 A HA -0.147 4.174 4.320 0.002 0.000 0.216 134 A C 1.689 179.206 177.584 -0.112 0.000 1.186 134 A CA 1.044 53.037 52.037 -0.074 0.000 0.620 134 A CB -1.161 17.765 19.000 -0.124 0.000 0.822 134 A HN 0.535 nan 8.150 nan 0.000 0.443 135 W N -0.327 120.986 121.300 0.023 0.000 2.402 135 W HA 0.043 4.704 4.660 0.001 0.000 0.286 135 W C 2.666 179.187 176.519 0.003 0.000 1.221 135 W CA 1.200 58.554 57.345 0.014 0.000 1.257 135 W CB -0.083 29.395 29.460 0.031 0.000 1.120 135 W HN 0.395 nan 8.180 nan 0.000 0.551 136 A N 0.247 123.184 122.820 0.195 0.000 1.969 136 A HA -0.181 4.140 4.320 0.002 0.000 0.218 136 A C 1.915 179.530 177.584 0.052 0.000 1.169 136 A CA 1.441 53.550 52.037 0.120 0.000 0.635 136 A CB -0.472 18.582 19.000 0.091 0.000 0.810 136 A HN 0.268 nan 8.150 nan 0.000 0.445 137 K N -1.024 119.375 120.400 -0.001 0.000 2.155 137 K HA -0.032 4.289 4.320 0.002 0.000 0.203 137 K C 1.827 178.369 176.600 -0.096 0.000 1.052 137 K CA 1.045 57.299 56.287 -0.054 0.000 0.948 137 K CB -0.242 32.208 32.500 -0.083 0.000 0.728 137 K HN 0.408 nan 8.250 nan 0.000 0.448 138 L N 0.938 122.092 121.223 -0.116 0.000 2.072 138 L HA -0.100 4.241 4.340 0.002 0.000 0.205 138 L C 1.984 178.790 176.870 -0.107 0.000 1.079 138 L CA 1.373 56.108 54.840 -0.175 0.000 0.752 138 L CB -0.341 41.580 42.059 -0.231 0.000 0.906 138 L HN -0.161 nan 8.230 nan 0.000 0.436 139 V N 0.338 120.279 119.914 0.044 0.000 2.392 139 V HA -0.304 3.817 4.120 0.002 0.000 0.249 139 V C 2.792 178.924 176.094 0.064 0.000 1.059 139 V CA 1.557 63.944 62.300 0.145 0.000 1.051 139 V CB -1.349 30.603 31.823 0.216 0.000 0.658 139 V HN 0.604 nan 8.190 nan 0.000 0.455 140 A N -0.374 122.449 122.820 0.004 0.000 2.019 140 A HA -0.131 4.190 4.320 0.002 0.000 0.219 140 A C 2.344 179.865 177.584 -0.105 0.000 1.164 140 A CA 1.823 53.842 52.037 -0.029 0.000 0.644 140 A CB -0.490 18.492 19.000 -0.030 0.000 0.805 140 A HN 0.378 nan 8.150 nan 0.000 0.449 141 V N -0.528 119.284 119.914 -0.171 0.000 2.358 141 V HA -0.199 3.922 4.120 0.002 0.000 0.246 141 V C 2.527 178.444 176.094 -0.294 0.000 1.047 141 V CA 1.891 64.042 62.300 -0.248 0.000 1.035 141 V CB -0.697 30.925 31.823 -0.334 0.000 0.658 141 V HN 0.379 nan 8.190 nan 0.000 0.452 142 V N -0.398 119.314 119.914 -0.338 0.000 2.358 142 V HA -0.288 3.833 4.120 0.002 0.000 0.246 142 V C 2.450 178.317 176.094 -0.380 0.000 1.047 142 V CA 1.862 63.911 62.300 -0.419 0.000 1.035 142 V CB -0.770 30.716 31.823 -0.562 0.000 0.658 142 V HN 0.555 nan 8.190 nan 0.000 0.452 143 Q N 0.035 119.673 119.800 -0.270 0.000 2.181 143 Q HA -0.198 4.143 4.340 0.002 0.000 0.205 143 Q C 2.340 178.261 176.000 -0.131 0.000 0.980 143 Q CA 1.738 57.439 55.803 -0.169 0.000 0.862 143 Q CB -0.419 28.307 28.738 -0.021 0.000 0.905 143 Q HN 0.684 nan 8.270 nan 0.000 0.429 144 A N 0.554 123.296 122.820 -0.131 0.000 2.067 144 A HA 0.005 4.326 4.320 0.002 0.000 0.219 144 A C 2.019 179.539 177.584 -0.107 0.000 1.158 144 A CA 1.359 53.334 52.037 -0.104 0.000 0.661 144 A CB -0.271 18.663 19.000 -0.111 0.000 0.801 144 A HN 0.361 nan 8.150 nan 0.000 0.452 145 A N -1.111 121.625 122.820 -0.141 0.000 2.308 145 A HA 0.537 4.858 4.320 0.002 0.000 0.217 145 A C 0.888 178.418 177.584 -0.090 0.000 1.216 145 A CA -0.209 51.760 52.037 -0.113 0.000 0.864 145 A CB -0.131 18.793 19.000 -0.128 0.000 0.902 145 A HN 0.405 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.158 121.223 -0.108 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 146 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502