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 3a59_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 4.458 125.711 121.223 0.049 0.000 2.367 2 L HA 0.632 4.981 4.340 0.014 0.000 0.275 2 L C 1.384 178.278 176.870 0.041 0.000 1.129 2 L CA 0.493 55.367 54.840 0.057 0.000 0.839 2 L CB 1.402 43.511 42.059 0.083 0.000 1.133 2 L HN 1.047 nan 8.230 nan 0.000 0.453 3 S N 2.068 117.789 115.700 0.035 0.000 2.625 3 S HA 0.213 4.691 4.470 0.014 0.000 0.258 3 S C 1.303 175.917 174.600 0.023 0.000 1.256 3 S CA -0.100 58.115 58.200 0.026 0.000 0.983 3 S CB 0.917 64.130 63.200 0.022 0.000 1.032 3 S HN 0.733 nan 8.310 nan 0.000 0.572 4 G N -0.007 108.803 108.800 0.017 0.000 2.402 4 G HA2 -0.072 3.897 3.960 0.014 0.000 0.216 4 G HA3 -0.072 3.897 3.960 0.014 0.000 0.216 4 G C 1.294 176.200 174.900 0.011 0.000 1.162 4 G CA 1.049 46.157 45.100 0.012 0.000 0.777 4 G HN 0.759 nan 8.290 nan 0.000 0.539 5 T N 1.408 115.970 114.554 0.013 0.000 2.759 5 T HA -0.113 4.245 4.350 0.014 0.000 0.269 5 T C 1.826 176.535 174.700 0.015 0.000 1.042 5 T CA 1.552 63.660 62.100 0.012 0.000 1.140 5 T CB -0.235 68.641 68.868 0.014 0.000 0.864 5 T HN 0.244 nan 8.240 nan 0.000 0.455 6 D N 1.579 121.993 120.400 0.022 0.000 2.087 6 D HA -0.025 4.624 4.640 0.014 0.000 0.203 6 D C 2.116 178.423 176.300 0.010 0.000 0.976 6 D CA 0.957 54.975 54.000 0.029 0.000 0.865 6 D CB -0.452 40.378 40.800 0.050 0.000 1.005 6 D HN 0.318 nan 8.370 nan 0.000 0.449 7 K N 0.166 120.570 120.400 0.008 0.000 2.056 7 K HA -0.257 4.071 4.320 0.014 0.000 0.225 7 K C 2.213 178.797 176.600 -0.026 0.000 1.053 7 K CA 2.253 58.530 56.287 -0.017 0.000 0.966 7 K CB -0.898 31.598 32.500 -0.006 0.000 0.735 7 K HN 0.084 nan 8.250 nan 0.000 0.455 8 T N 1.434 115.981 114.554 -0.011 0.000 2.531 8 T HA -0.209 4.149 4.350 0.014 0.000 0.261 8 T C 1.619 176.314 174.700 -0.010 0.000 1.141 8 T CA 2.034 64.128 62.100 -0.010 0.000 1.176 8 T CB -0.482 68.384 68.868 -0.003 0.000 0.863 8 T HN 0.272 nan 8.240 nan 0.000 0.424 9 N N 0.692 119.389 118.700 -0.005 0.000 2.205 9 N HA -0.079 4.669 4.740 0.014 0.000 0.186 9 N C 1.945 177.453 175.510 -0.003 0.000 1.015 9 N CA 0.918 53.966 53.050 -0.004 0.000 0.862 9 N CB -0.567 37.922 38.487 0.003 0.000 0.986 9 N HN 0.292 nan 8.380 nan 0.000 0.429 10 V N 1.471 121.378 119.914 -0.013 0.000 2.255 10 V HA -0.153 3.975 4.120 0.014 0.000 0.243 10 V C 2.308 178.458 176.094 0.094 0.000 1.038 10 V CA 1.308 63.609 62.300 0.002 0.000 1.008 10 V CB -0.485 31.221 31.823 -0.195 0.000 0.645 10 V HN 0.199 nan 8.190 nan 0.000 0.449 11 K N 0.405 120.800 120.400 -0.008 0.000 2.127 11 K HA -0.194 4.135 4.320 0.014 0.000 0.208 11 K C 2.040 178.679 176.600 0.065 0.000 1.047 11 K CA 1.602 57.894 56.287 0.008 0.000 0.927 11 K CB -0.781 31.699 32.500 -0.034 0.000 0.716 11 K HN 0.580 nan 8.250 nan 0.000 0.450 12 G N 1.783 110.602 108.800 0.032 0.000 2.910 12 G HA2 -0.307 3.661 3.960 0.014 0.000 0.206 12 G HA3 -0.307 3.661 3.960 0.014 0.000 0.206 12 G C 1.329 176.234 174.900 0.008 0.000 1.406 12 G CA 0.861 45.967 45.100 0.011 0.000 0.816 12 G HN 0.331 nan 8.290 nan 0.000 0.669 13 I N -0.501 120.046 120.570 -0.038 0.000 2.367 13 I HA -0.239 3.939 4.170 0.014 0.000 0.256 13 I C 2.285 178.333 176.117 -0.114 0.000 1.132 13 I CA 1.213 62.441 61.300 -0.121 0.000 1.397 13 I CB -0.070 37.823 38.000 -0.178 0.000 1.074 13 I HN 0.178 nan 8.210 nan 0.000 0.435 14 F N 0.333 120.254 119.950 -0.047 0.000 2.722 14 F HA -0.123 4.411 4.527 0.012 0.000 0.298 14 F C 2.431 178.237 175.800 0.011 0.000 1.175 14 F CA 0.910 58.911 58.000 0.003 0.000 1.462 14 F CB -0.260 38.723 39.000 -0.028 0.000 1.111 14 F HN 0.039 nan 8.300 nan 0.000 0.592 15 S N -0.514 115.258 115.700 0.121 0.000 2.388 15 S HA -0.089 4.389 4.470 0.014 0.000 0.223 15 S C 1.793 176.416 174.600 0.039 0.000 1.034 15 S CA 0.716 58.959 58.200 0.071 0.000 0.963 15 S CB -0.029 63.186 63.200 0.024 0.000 0.827 15 S HN 0.285 nan 8.310 nan 0.000 0.481 16 K N 0.413 120.778 120.400 -0.059 0.000 2.504 16 K HA 0.163 4.491 4.320 0.014 0.000 0.195 16 K C 0.814 177.442 176.600 0.046 0.000 1.036 16 K CA 0.490 56.673 56.287 -0.173 0.000 0.984 16 K CB 0.049 32.176 32.500 -0.621 0.000 0.788 16 K HN 0.209 nan 8.250 nan 0.000 0.488 17 I N -0.279 120.372 120.570 0.136 0.000 3.526 17 I HA -0.073 4.105 4.170 0.014 0.000 0.294 17 I C 1.466 177.820 176.117 0.395 0.000 1.229 17 I CA 0.762 62.263 61.300 0.336 0.000 1.408 17 I CB 0.366 38.413 38.000 0.079 0.000 1.127 17 I HN -0.073 nan 8.210 nan 0.000 0.439 18 S N -0.669 115.198 115.700 0.280 0.000 2.419 18 S HA -0.168 4.310 4.470 0.014 0.000 0.233 18 S C 2.116 176.801 174.600 0.142 0.000 1.016 18 S CA 1.515 59.844 58.200 0.214 0.000 0.974 18 S CB -0.416 62.873 63.200 0.148 0.000 0.786 18 S HN 0.431 nan 8.310 nan 0.000 0.492 19 S N 0.376 116.169 115.700 0.154 0.000 2.406 19 S HA 0.014 4.492 4.470 0.014 0.000 0.224 19 S C 1.438 175.990 174.600 -0.080 0.000 1.030 19 S CA 0.344 58.586 58.200 0.070 0.000 0.958 19 S CB -0.246 63.042 63.200 0.147 0.000 0.811 19 S HN 0.654 nan 8.310 nan 0.000 0.489 20 H N 0.456 119.398 119.070 -0.215 0.000 2.586 20 H HA 0.387 4.951 4.556 0.014 0.000 0.273 20 H C 1.880 176.830 175.328 -0.631 0.000 0.997 20 H CA 0.283 56.013 56.048 -0.530 0.000 1.177 20 H CB 0.160 29.387 29.762 -0.892 0.000 1.471 20 H HN 0.440 nan 8.280 nan 0.000 0.538 21 A N 2.566 125.278 122.820 -0.180 0.000 2.714 21 A HA -0.405 3.923 4.320 0.014 0.000 0.243 21 A C 2.245 179.810 177.584 -0.032 0.000 1.409 21 A CA 2.607 54.661 52.037 0.028 0.000 1.062 21 A CB -0.984 18.064 19.000 0.080 0.000 0.547 21 A HN 0.669 nan 8.150 nan 0.000 0.459 22 E N -0.160 120.028 120.200 -0.020 0.000 2.684 22 E HA -0.473 3.885 4.350 0.014 0.000 0.234 22 E C 1.632 178.229 176.600 -0.005 0.000 0.894 22 E CA 2.464 58.856 56.400 -0.013 0.000 1.160 22 E CB -1.513 28.165 29.700 -0.036 0.000 1.195 22 E HN 0.888 nan 8.360 nan 0.000 0.509 23 E N 0.519 120.683 120.200 -0.061 0.000 2.257 23 E HA -0.328 4.030 4.350 0.014 0.000 0.229 23 E C 2.132 178.780 176.600 0.081 0.000 1.089 23 E CA 2.403 58.783 56.400 -0.034 0.000 0.947 23 E CB -0.395 29.238 29.700 -0.111 0.000 0.808 23 E HN 0.471 nan 8.360 nan 0.000 0.471 24 Y N 0.040 120.368 120.300 0.047 0.000 2.014 24 Y HA -0.128 4.431 4.550 0.015 0.000 0.270 24 Y C 2.769 178.709 175.900 0.066 0.000 1.145 24 Y CA 1.311 59.450 58.100 0.065 0.000 1.106 24 Y CB -1.475 37.064 38.460 0.131 0.000 0.968 24 Y HN 0.289 nan 8.280 nan 0.000 0.484 25 G N -0.334 108.586 108.800 0.200 0.000 2.596 25 G HA2 -0.327 3.641 3.960 0.014 0.000 0.223 25 G HA3 -0.327 3.641 3.960 0.014 0.000 0.223 25 G C 1.854 176.803 174.900 0.083 0.000 1.120 25 G CA 1.706 46.845 45.100 0.065 0.000 0.752 25 G HN 0.547 nan 8.290 nan 0.000 0.596 26 A N -0.109 122.773 122.820 0.103 0.000 2.121 26 A HA 0.129 4.457 4.320 0.014 0.000 0.218 26 A C 2.070 179.723 177.584 0.115 0.000 1.154 26 A CA 1.842 53.938 52.037 0.098 0.000 0.679 26 A CB -0.197 18.844 19.000 0.069 0.000 0.795 26 A HN 0.530 nan 8.150 nan 0.000 0.458 27 E N -1.412 118.875 120.200 0.145 0.000 2.431 27 E HA -0.008 4.350 4.350 0.014 0.000 0.200 27 E C 1.313 177.991 176.600 0.129 0.000 0.995 27 E CA 0.697 57.194 56.400 0.161 0.000 0.915 27 E CB 0.271 30.091 29.700 0.200 0.000 0.930 27 E HN 0.458 nan 8.360 nan 0.000 0.496 28 T N 0.872 115.494 114.554 0.113 0.000 3.023 28 T HA -0.022 4.336 4.350 0.014 0.000 0.266 28 T C 1.453 176.111 174.700 -0.070 0.000 1.093 28 T CA 0.355 62.497 62.100 0.069 0.000 1.129 28 T CB 0.097 69.030 68.868 0.108 0.000 0.899 28 T HN 0.058 nan 8.240 nan 0.000 0.491 29 L N 0.721 121.884 121.223 -0.100 0.000 2.162 29 L HA 0.196 4.544 4.340 0.014 0.000 0.205 29 L C 2.351 179.042 176.870 -0.298 0.000 1.086 29 L CA 1.429 56.042 54.840 -0.377 0.000 0.778 29 L CB -0.327 41.647 42.059 -0.142 0.000 0.928 29 L HN 0.185 nan 8.230 nan 0.000 0.446 30 E N -0.768 119.505 120.200 0.122 0.000 2.015 30 E HA -0.197 4.161 4.350 0.014 0.000 0.191 30 E C 2.277 178.986 176.600 0.181 0.000 0.991 30 E CA 1.102 57.676 56.400 0.290 0.000 0.802 30 E CB -0.041 29.824 29.700 0.275 0.000 0.759 30 E HN 0.339 nan 8.360 nan 0.000 0.447 31 R N 0.444 121.008 120.500 0.106 0.000 2.115 31 R HA -0.201 4.147 4.340 0.014 0.000 0.239 31 R C 2.510 178.853 176.300 0.071 0.000 1.133 31 R CA 1.847 57.997 56.100 0.084 0.000 0.935 31 R CB -0.565 29.784 30.300 0.081 0.000 0.853 31 R HN 0.282 nan 8.270 nan 0.000 0.433 32 M N 0.218 119.808 119.600 -0.017 0.000 2.260 32 M HA -0.200 4.288 4.480 0.014 0.000 0.261 32 M C 1.207 177.501 176.300 -0.011 0.000 1.066 32 M CA 1.691 56.973 55.300 -0.031 0.000 1.082 32 M CB 0.015 32.447 32.600 -0.281 0.000 1.388 32 M HN 0.058 nan 8.290 nan 0.000 0.419 33 F N -0.371 119.611 119.950 0.053 0.000 2.219 33 F HA 0.016 4.551 4.527 0.014 0.000 0.294 33 F C 2.166 177.976 175.800 0.017 0.000 1.086 33 F CA 0.973 58.982 58.000 0.014 0.000 1.330 33 F CB -0.490 38.485 39.000 -0.042 0.000 1.047 33 F HN 0.125 nan 8.300 nan 0.000 0.495 34 I N -1.107 119.579 120.570 0.193 0.000 3.030 34 I HA -0.125 4.054 4.170 0.014 0.000 0.270 34 I C 1.553 177.668 176.117 -0.003 0.000 1.211 34 I CA 1.079 62.428 61.300 0.081 0.000 1.479 34 I CB -0.159 37.875 38.000 0.057 0.000 1.105 34 I HN 0.039 nan 8.210 nan 0.000 0.447 35 T N -0.245 114.283 114.554 -0.043 0.000 3.010 35 T HA 0.062 4.420 4.350 0.014 0.000 0.252 35 T C -0.112 174.279 174.700 -0.514 0.000 1.047 35 T CA 0.763 62.688 62.100 -0.291 0.000 1.140 35 T CB -0.080 68.569 68.868 -0.365 0.000 0.885 35 T HN 0.212 nan 8.240 nan 0.000 0.464 36 Y N 0.914 121.242 120.300 0.048 0.000 2.747 36 Y HA 0.358 4.914 4.550 0.010 0.000 0.362 36 Y C -2.187 173.773 175.900 0.101 0.000 1.026 36 Y CA -2.840 55.294 58.100 0.057 0.000 1.135 36 Y CB 1.008 39.487 38.460 0.032 0.000 1.175 36 Y HN 0.081 nan 8.280 nan 0.000 0.643 37 P HA -0.239 nan 4.420 nan 0.000 0.219 37 P C 1.600 179.017 177.300 0.195 0.000 1.146 37 P CA 1.382 64.582 63.100 0.166 0.000 0.808 37 P CB 0.336 32.088 31.700 0.087 0.000 0.779 38 Q N 0.032 119.953 119.800 0.201 0.000 2.436 38 Q HA -0.093 4.255 4.340 0.014 0.000 0.209 38 Q C 1.278 177.454 176.000 0.292 0.000 0.965 38 Q CA 1.960 57.882 55.803 0.199 0.000 0.910 38 Q CB -1.573 27.268 28.738 0.172 0.000 0.980 38 Q HN 0.301 nan 8.270 nan 0.000 0.491 39 T N -2.261 112.497 114.554 0.340 0.000 3.118 39 T HA 0.104 4.462 4.350 0.014 0.000 0.260 39 T C 1.458 176.549 174.700 0.652 0.000 1.139 39 T CA 0.410 62.777 62.100 0.445 0.000 1.085 39 T CB 0.063 69.075 68.868 0.240 0.000 0.934 39 T HN 0.299 nan 8.240 nan 0.000 0.518 40 K N 1.369 122.062 120.400 0.488 0.000 2.217 40 K HA -0.043 4.285 4.320 0.014 0.000 0.202 40 K C 2.591 179.409 176.600 0.364 0.000 1.051 40 K CA 1.505 58.052 56.287 0.434 0.000 0.952 40 K CB -0.391 32.225 32.500 0.193 0.000 0.736 40 K HN 0.617 nan 8.250 nan 0.000 0.453 41 T N -1.468 113.208 114.554 0.203 0.000 3.052 41 T HA -0.164 4.194 4.350 0.014 0.000 0.270 41 T C 1.386 175.954 174.700 -0.219 0.000 1.147 41 T CA 1.001 63.062 62.100 -0.065 0.000 1.089 41 T CB -0.331 68.393 68.868 -0.239 0.000 0.875 41 T HN 0.242 nan 8.240 nan 0.000 0.541 42 Y N -0.433 119.896 120.300 0.049 0.000 2.510 42 Y HA 0.420 4.976 4.550 0.010 0.000 0.273 42 Y C 0.570 176.222 175.900 -0.413 0.000 1.119 42 Y CA -0.730 57.241 58.100 -0.215 0.000 1.286 42 Y CB 0.252 38.496 38.460 -0.360 0.000 1.061 42 Y HN 0.242 nan 8.280 nan 0.000 0.542 43 F N 1.318 121.361 119.950 0.155 0.000 2.701 43 F HA 0.325 4.859 4.527 0.011 0.000 0.315 43 F C -1.673 174.198 175.800 0.118 0.000 1.277 43 F CA -2.468 55.570 58.000 0.062 0.000 1.180 43 F CB 0.241 39.172 39.000 -0.116 0.000 1.273 43 F HN -0.077 nan 8.300 nan 0.000 0.532 44 P HA -0.244 nan 4.420 nan 0.000 0.213 44 P C 1.656 179.134 177.300 0.298 0.000 1.170 44 P CA 1.987 65.226 63.100 0.233 0.000 0.898 44 P CB -0.134 31.658 31.700 0.153 0.000 0.787 45 H N -1.328 117.832 119.070 0.151 0.000 2.387 45 H HA -0.013 4.551 4.556 0.013 0.000 0.299 45 H C 0.793 176.247 175.328 0.211 0.000 1.090 45 H CA 0.060 56.203 56.048 0.158 0.000 1.332 45 H CB -1.834 28.018 29.762 0.150 0.000 1.386 45 H HN 0.038 nan 8.280 nan 0.000 0.516 46 F N 2.696 122.437 119.950 -0.348 0.000 2.553 46 F HA 0.055 4.591 4.527 0.016 0.000 0.356 46 F C 0.878 176.603 175.800 -0.126 0.000 1.142 46 F CA -0.144 57.702 58.000 -0.256 0.000 1.322 46 F CB 0.306 39.172 39.000 -0.223 0.000 1.126 46 F HN 0.128 nan 8.300 nan 0.000 0.599 47 D N 3.916 124.275 120.400 -0.068 0.000 2.317 47 D HA 0.148 4.796 4.640 0.014 0.000 0.252 47 D C 0.039 176.320 176.300 -0.031 0.000 1.174 47 D CA 0.067 54.048 54.000 -0.033 0.000 0.866 47 D CB 0.526 41.293 40.800 -0.055 0.000 1.127 47 D HN 0.517 nan 8.370 nan 0.000 0.467 48 L N 3.176 124.365 121.223 -0.058 0.000 2.818 48 L HA 0.186 4.534 4.340 0.014 0.000 0.243 48 L C 0.149 176.931 176.870 -0.146 0.000 1.185 48 L CA -0.448 54.270 54.840 -0.203 0.000 0.988 48 L CB -0.222 41.600 42.059 -0.395 0.000 1.292 48 L HN 0.400 nan 8.230 nan 0.000 0.519 49 H N -0.642 118.395 119.070 -0.055 0.000 2.722 49 H HA 0.065 4.630 4.556 0.015 0.000 0.328 49 H C 0.207 175.563 175.328 0.046 0.000 1.067 49 H CA -0.063 55.989 56.048 0.006 0.000 1.447 49 H CB 0.449 30.218 29.762 0.012 0.000 1.469 49 H HN 0.121 nan 8.280 nan 0.000 0.544 50 H N 2.415 121.534 119.070 0.082 0.000 3.173 50 H HA 0.013 4.577 4.556 0.013 0.000 0.311 50 H C 1.396 176.779 175.328 0.092 0.000 0.972 50 H CA 1.424 57.523 56.048 0.085 0.000 1.384 50 H CB 0.041 29.849 29.762 0.077 0.000 1.349 50 H HN 0.933 nan 8.280 nan 0.000 0.582 51 G N 2.880 111.384 108.800 -0.494 0.000 2.234 51 G HA2 -0.341 3.627 3.960 0.014 0.000 0.235 51 G HA3 -0.341 3.627 3.960 0.014 0.000 0.235 51 G C 0.395 175.228 174.900 -0.112 0.000 0.997 51 G CA 0.277 45.186 45.100 -0.318 0.000 0.623 51 G HN 1.246 nan 8.290 nan 0.000 0.514 52 S N 0.956 116.625 115.700 -0.051 0.000 2.563 52 S HA 0.548 5.026 4.470 0.014 0.000 0.294 52 S C 1.788 176.363 174.600 -0.042 0.000 1.279 52 S CA 0.718 58.900 58.200 -0.031 0.000 1.069 52 S CB 1.558 64.751 63.200 -0.013 0.000 0.828 52 S HN 1.857 nan 8.310 nan 0.000 0.497 53 A N 3.286 126.073 122.820 -0.055 0.000 1.873 53 A HA -0.215 4.113 4.320 0.014 0.000 0.218 53 A C 2.322 179.874 177.584 -0.053 0.000 1.193 53 A CA 2.023 54.029 52.037 -0.051 0.000 0.629 53 A CB -1.257 17.707 19.000 -0.061 0.000 0.826 53 A HN 0.952 nan 8.150 nan 0.000 0.447 54 Q N -0.867 118.839 119.800 -0.157 0.000 2.173 54 Q HA -0.208 4.141 4.340 0.014 0.000 0.208 54 Q C 2.029 178.102 176.000 0.122 0.000 0.989 54 Q CA 1.900 57.500 55.803 -0.339 0.000 0.872 54 Q CB -0.350 27.823 28.738 -0.941 0.000 0.909 54 Q HN 0.798 nan 8.270 nan 0.000 0.420 55 I N -0.114 120.570 120.570 0.191 0.000 2.333 55 I HA -0.219 3.959 4.170 0.014 0.000 0.246 55 I C 2.369 178.614 176.117 0.213 0.000 1.106 55 I CA 0.724 62.212 61.300 0.312 0.000 1.411 55 I CB -0.196 37.929 38.000 0.208 0.000 1.082 55 I HN 0.108 nan 8.210 nan 0.000 0.420 56 K N 1.167 121.629 120.400 0.104 0.000 2.089 56 K HA -0.257 4.071 4.320 0.014 0.000 0.210 56 K C 2.090 178.748 176.600 0.097 0.000 1.048 56 K CA 1.825 58.151 56.287 0.065 0.000 0.926 56 K CB -0.113 32.396 32.500 0.014 0.000 0.714 56 K HN 0.341 nan 8.250 nan 0.000 0.448 57 A N 0.217 123.112 122.820 0.124 0.000 1.821 57 A HA -0.209 4.120 4.320 0.014 0.000 0.215 57 A C 1.885 179.591 177.584 0.203 0.000 1.214 57 A CA 1.824 53.943 52.037 0.136 0.000 0.608 57 A CB -1.230 17.842 19.000 0.120 0.000 0.862 57 A HN 0.554 nan 8.150 nan 0.000 0.448 58 H N -0.124 119.097 119.070 0.253 0.000 2.472 58 H HA -0.144 4.420 4.556 0.013 0.000 0.296 58 H C 1.914 177.331 175.328 0.148 0.000 1.120 58 H CA 1.806 58.005 56.048 0.251 0.000 1.250 58 H CB -0.425 29.545 29.762 0.346 0.000 1.366 58 H HN 0.419 nan 8.280 nan 0.000 0.524 59 G N -0.373 108.534 108.800 0.178 0.000 2.509 59 G HA2 -0.245 3.723 3.960 0.014 0.000 0.218 59 G HA3 -0.245 3.723 3.960 0.014 0.000 0.218 59 G C 1.629 176.540 174.900 0.019 0.000 1.124 59 G CA 0.692 45.839 45.100 0.078 0.000 0.776 59 G HN 0.479 nan 8.290 nan 0.000 0.547 60 K N 0.525 120.938 120.400 0.022 0.000 2.067 60 K HA 0.078 4.406 4.320 0.014 0.000 0.203 60 K C 2.385 178.967 176.600 -0.030 0.000 1.048 60 K CA 0.638 56.928 56.287 0.004 0.000 0.954 60 K CB -0.154 32.356 32.500 0.016 0.000 0.737 60 K HN 0.109 nan 8.250 nan 0.000 0.444 61 K N 0.576 120.941 120.400 -0.059 0.000 2.015 61 K HA -0.192 4.136 4.320 0.014 0.000 0.216 61 K C 2.065 178.598 176.600 -0.112 0.000 1.052 61 K CA 2.178 58.410 56.287 -0.091 0.000 0.937 61 K CB -0.540 31.868 32.500 -0.154 0.000 0.719 61 K HN 0.013 nan 8.250 nan 0.000 0.446 62 V N 1.508 121.309 119.914 -0.189 0.000 2.255 62 V HA -0.299 3.829 4.120 0.014 0.000 0.247 62 V C 2.517 178.551 176.094 -0.101 0.000 1.051 62 V CA 2.056 64.269 62.300 -0.146 0.000 1.018 62 V CB -1.040 30.685 31.823 -0.163 0.000 0.641 62 V HN 0.432 nan 8.190 nan 0.000 0.445 63 A N 0.775 123.540 122.820 -0.092 0.000 1.896 63 A HA -0.339 3.989 4.320 0.014 0.000 0.220 63 A C 2.078 179.664 177.584 0.003 0.000 1.206 63 A CA 2.547 54.551 52.037 -0.054 0.000 0.647 63 A CB -0.924 18.085 19.000 0.015 0.000 0.828 63 A HN 0.611 nan 8.150 nan 0.000 0.455 64 N N 0.179 118.879 118.700 -0.001 0.000 2.149 64 N HA -0.128 4.620 4.740 0.014 0.000 0.188 64 N C 1.890 177.396 175.510 -0.007 0.000 1.019 64 N CA 1.486 54.538 53.050 0.004 0.000 0.857 64 N CB -0.665 37.822 38.487 0.000 0.000 0.997 64 N HN 0.533 nan 8.380 nan 0.000 0.426 65 A N 1.842 124.653 122.820 -0.016 0.000 1.849 65 A HA -0.147 4.182 4.320 0.014 0.000 0.217 65 A C 2.417 180.003 177.584 0.003 0.000 1.202 65 A CA 1.229 53.262 52.037 -0.007 0.000 0.629 65 A CB -1.078 17.911 19.000 -0.019 0.000 0.834 65 A HN 0.225 nan 8.150 nan 0.000 0.447 66 L N -0.669 120.558 121.223 0.007 0.000 1.991 66 L HA -0.290 4.059 4.340 0.014 0.000 0.221 66 L C 2.639 179.492 176.870 -0.028 0.000 1.079 66 L CA 2.027 56.920 54.840 0.088 0.000 0.778 66 L CB -0.624 41.529 42.059 0.157 0.000 0.893 66 L HN 0.455 nan 8.230 nan 0.000 0.437 67 I N -0.705 119.804 120.570 -0.100 0.000 2.163 67 I HA -0.312 3.867 4.170 0.014 0.000 0.243 67 I C 2.555 178.566 176.117 -0.176 0.000 1.085 67 I CA 1.286 62.440 61.300 -0.243 0.000 1.347 67 I CB -0.319 37.650 38.000 -0.052 0.000 1.044 67 I HN 0.317 nan 8.210 nan 0.000 0.408 68 E N 1.566 121.722 120.200 -0.074 0.000 2.045 68 E HA -0.320 4.038 4.350 0.014 0.000 0.212 68 E C 2.082 178.661 176.600 -0.034 0.000 1.039 68 E CA 2.334 58.707 56.400 -0.045 0.000 0.860 68 E CB -0.475 29.233 29.700 0.014 0.000 0.776 68 E HN 0.401 nan 8.360 nan 0.000 0.467 69 A N 0.245 123.086 122.820 0.034 0.000 1.870 69 A HA -0.311 4.017 4.320 0.014 0.000 0.219 69 A C 2.600 180.215 177.584 0.052 0.000 1.224 69 A CA 2.948 55.050 52.037 0.108 0.000 0.650 69 A CB -1.420 17.687 19.000 0.178 0.000 0.836 69 A HN 0.267 nan 8.150 nan 0.000 0.454 70 V N 0.792 120.660 119.914 -0.078 0.000 2.280 70 V HA -0.397 3.731 4.120 0.014 0.000 0.258 70 V C 2.255 178.249 176.094 -0.166 0.000 1.081 70 V CA 2.546 64.691 62.300 -0.259 0.000 1.070 70 V CB -1.208 30.257 31.823 -0.597 0.000 0.666 70 V HN 0.636 nan 8.190 nan 0.000 0.450 71 N N -1.138 117.455 118.700 -0.179 0.000 2.309 71 N HA -0.104 4.644 4.740 0.014 0.000 0.182 71 N C 1.222 176.579 175.510 -0.255 0.000 1.018 71 N CA 1.006 53.924 53.050 -0.219 0.000 0.876 71 N CB -0.307 38.018 38.487 -0.270 0.000 0.972 71 N HN 0.583 nan 8.380 nan 0.000 0.434 72 H N -0.067 118.984 119.070 -0.031 0.000 2.507 72 H HA 0.215 4.779 4.556 0.013 0.000 0.271 72 H C 1.383 176.714 175.328 0.005 0.000 1.224 72 H CA -0.311 55.730 56.048 -0.011 0.000 1.000 72 H CB -0.119 29.640 29.762 -0.005 0.000 1.663 72 H HN 0.184 nan 8.280 nan 0.000 0.548 73 I N 0.259 120.877 120.570 0.080 0.000 2.226 73 I HA -0.227 3.952 4.170 0.014 0.000 0.245 73 I C 1.112 177.276 176.117 0.078 0.000 1.100 73 I CA 1.409 62.751 61.300 0.070 0.000 1.374 73 I CB 0.326 38.323 38.000 -0.005 0.000 1.057 73 I HN 0.129 nan 8.210 nan 0.000 0.413 74 D N 0.356 120.794 120.400 0.064 0.000 2.378 74 D HA -0.108 4.540 4.640 0.014 0.000 0.227 74 D C 0.310 176.638 176.300 0.046 0.000 1.012 74 D CA 0.828 54.858 54.000 0.050 0.000 0.905 74 D CB -0.068 40.756 40.800 0.040 0.000 0.895 74 D HN 0.475 nan 8.370 nan 0.000 0.532 75 D N -0.084 120.352 120.400 0.060 0.000 3.888 75 D HA 0.070 4.718 4.640 0.014 0.000 0.271 75 D C 1.485 177.799 176.300 0.024 0.000 1.399 75 D CA -0.164 53.850 54.000 0.024 0.000 0.775 75 D CB 0.112 40.907 40.800 -0.009 0.000 1.356 75 D HN -0.019 nan 8.370 nan 0.000 0.753 76 I N 0.193 120.801 120.570 0.062 0.000 2.236 76 I HA -0.306 3.872 4.170 0.014 0.000 0.249 76 I C 2.422 178.537 176.117 -0.002 0.000 1.102 76 I CA 1.226 62.564 61.300 0.063 0.000 1.365 76 I CB -0.096 37.950 38.000 0.077 0.000 1.051 76 I HN 0.119 nan 8.210 nan 0.000 0.420 77 S N 0.659 116.346 115.700 -0.022 0.000 2.407 77 S HA -0.184 4.294 4.470 0.014 0.000 0.235 77 S C 1.888 176.448 174.600 -0.066 0.000 1.036 77 S CA 1.754 59.926 58.200 -0.047 0.000 1.013 77 S CB -0.483 62.691 63.200 -0.043 0.000 0.820 77 S HN 0.608 nan 8.310 nan 0.000 0.476 78 G N -1.080 107.664 108.800 -0.093 0.000 2.985 78 G HA2 0.473 4.441 3.960 0.014 0.000 0.209 78 G HA3 0.473 4.441 3.960 0.014 0.000 0.209 78 G C 0.733 175.488 174.900 -0.243 0.000 1.165 78 G CA 0.464 45.462 45.100 -0.169 0.000 0.776 78 G HN 0.658 nan 8.290 nan 0.000 0.541 79 A N -0.379 122.357 122.820 -0.140 0.000 2.635 79 A HA 0.631 4.959 4.320 0.014 0.000 0.279 79 A C 1.112 178.705 177.584 0.015 0.000 1.122 79 A CA -0.125 51.884 52.037 -0.047 0.000 0.965 79 A CB 0.276 19.391 19.000 0.192 0.000 1.221 79 A HN 0.235 nan 8.150 nan 0.000 0.566 80 L N -0.797 120.417 121.223 -0.015 0.000 3.227 80 L HA 0.031 4.380 4.340 0.014 0.000 0.287 80 L C 2.320 179.180 176.870 -0.017 0.000 1.161 80 L CA 0.947 55.782 54.840 -0.008 0.000 1.048 80 L CB 0.218 42.264 42.059 -0.023 0.000 1.541 80 L HN 0.433 nan 8.230 nan 0.000 0.590 81 S N 1.551 117.231 115.700 -0.034 0.000 2.434 81 S HA -0.319 4.160 4.470 0.014 0.000 0.243 81 S C 1.680 176.269 174.600 -0.018 0.000 1.045 81 S CA 1.920 60.098 58.200 -0.037 0.000 1.019 81 S CB -0.535 62.638 63.200 -0.044 0.000 0.811 81 S HN 0.615 nan 8.310 nan 0.000 0.485 82 K N 1.714 122.112 120.400 -0.002 0.000 1.981 82 K HA -0.092 4.236 4.320 0.014 0.000 0.227 82 K C 1.726 178.352 176.600 0.042 0.000 1.030 82 K CA 1.414 57.711 56.287 0.016 0.000 1.042 82 K CB -1.118 31.398 32.500 0.026 0.000 0.749 82 K HN 0.169 nan 8.250 nan 0.000 0.445 83 L N 1.704 122.977 121.223 0.084 0.000 2.119 83 L HA -0.332 4.016 4.340 0.014 0.000 0.226 83 L C 2.813 179.806 176.870 0.204 0.000 1.093 83 L CA 2.290 57.248 54.840 0.197 0.000 0.806 83 L CB -1.601 40.600 42.059 0.236 0.000 0.902 83 L HN 0.729 nan 8.230 nan 0.000 0.444 84 S N -1.020 114.728 115.700 0.080 0.000 2.413 84 S HA -0.257 4.222 4.470 0.014 0.000 0.237 84 S C 1.513 176.103 174.600 -0.017 0.000 1.044 84 S CA 2.070 60.273 58.200 0.006 0.000 1.024 84 S CB -0.301 62.865 63.200 -0.058 0.000 0.829 84 S HN 0.610 nan 8.310 nan 0.000 0.475 85 D N -0.222 120.174 120.400 -0.007 0.000 2.346 85 D HA 0.149 4.797 4.640 0.014 0.000 0.206 85 D C 1.515 177.805 176.300 -0.016 0.000 1.001 85 D CA 0.143 54.121 54.000 -0.035 0.000 0.871 85 D CB -0.071 40.708 40.800 -0.034 0.000 0.943 85 D HN 0.312 nan 8.370 nan 0.000 0.518 86 L N -0.236 120.997 121.223 0.016 0.000 2.131 86 L HA 0.029 4.377 4.340 0.014 0.000 0.206 86 L C 1.326 178.138 176.870 -0.097 0.000 1.087 86 L CA 1.950 56.764 54.840 -0.044 0.000 0.767 86 L CB -0.291 41.731 42.059 -0.061 0.000 0.917 86 L HN 0.030 nan 8.230 nan 0.000 0.441 87 H N -1.652 117.443 119.070 0.042 0.000 2.525 87 H HA 0.306 4.870 4.556 0.014 0.000 0.275 87 H C 1.899 177.286 175.328 0.099 0.000 0.984 87 H CA 0.862 56.971 56.048 0.102 0.000 1.264 87 H CB 0.232 30.141 29.762 0.246 0.000 1.432 87 H HN 0.423 nan 8.280 nan 0.000 0.549 88 A N -0.021 122.830 122.820 0.052 0.000 1.920 88 A HA -0.021 4.307 4.320 0.014 0.000 0.209 88 A C 2.027 179.513 177.584 -0.164 0.000 1.229 88 A CA 0.821 52.703 52.037 -0.260 0.000 0.671 88 A CB 0.045 18.738 19.000 -0.513 0.000 0.886 88 A HN 0.241 nan 8.150 nan 0.000 0.461 89 Q N 0.347 120.095 119.800 -0.086 0.000 2.084 89 Q HA 0.058 4.406 4.340 0.014 0.000 0.194 89 Q C 1.788 177.795 176.000 0.013 0.000 0.969 89 Q CA 1.952 57.735 55.803 -0.033 0.000 0.829 89 Q CB -0.184 28.528 28.738 -0.043 0.000 0.904 89 Q HN 0.613 nan 8.270 nan 0.000 0.464 90 K N 0.010 120.408 120.400 -0.002 0.000 1.997 90 K HA 0.047 4.375 4.320 0.014 0.000 0.212 90 K C 2.218 178.826 176.600 0.014 0.000 1.033 90 K CA 1.155 57.439 56.287 -0.004 0.000 0.950 90 K CB -0.636 31.846 32.500 -0.030 0.000 0.751 90 K HN 0.074 nan 8.250 nan 0.000 0.444 91 L N 0.306 121.525 121.223 -0.005 0.000 1.997 91 L HA -0.171 4.177 4.340 0.014 0.000 0.216 91 L C 0.555 177.496 176.870 0.119 0.000 1.074 91 L CA 1.043 55.893 54.840 0.016 0.000 0.763 91 L CB -0.344 41.678 42.059 -0.060 0.000 0.890 91 L HN 0.355 nan 8.230 nan 0.000 0.434 92 R N -1.211 119.398 120.500 0.182 0.000 3.208 92 R HA -0.082 4.266 4.340 0.014 0.000 0.276 92 R C -1.154 175.353 176.300 0.345 0.000 1.108 92 R CA 0.178 56.446 56.100 0.280 0.000 0.738 92 R CB -2.315 28.101 30.300 0.193 0.000 1.350 92 R HN 0.068 nan 8.270 nan 0.000 0.406 93 V N 1.275 121.393 119.914 0.340 0.000 2.479 93 V HA 0.077 4.205 4.120 0.014 0.000 0.281 93 V C 1.005 177.262 176.094 0.271 0.000 1.031 93 V CA -0.159 62.252 62.300 0.186 0.000 1.038 93 V CB 1.022 32.892 31.823 0.078 0.000 0.981 93 V HN 0.247 nan 8.190 nan 0.000 0.478 94 D N 7.454 127.954 120.400 0.168 0.000 2.401 94 D HA 0.110 4.758 4.640 0.014 0.000 0.254 94 D C -1.402 175.000 176.300 0.170 0.000 1.192 94 D CA -1.880 52.198 54.000 0.131 0.000 0.885 94 D CB 1.818 42.699 40.800 0.135 0.000 1.147 94 D HN 0.231 nan 8.370 nan 0.000 0.478 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 1.510 178.948 177.300 0.231 0.000 1.148 95 P CA 1.140 64.414 63.100 0.290 0.000 0.834 95 P CB 0.004 31.755 31.700 0.085 0.000 0.783 96 V N -2.869 117.108 119.914 0.104 0.000 2.688 96 V HA -0.224 3.904 4.120 0.014 0.000 0.256 96 V C 1.825 177.923 176.094 0.006 0.000 1.084 96 V CA 2.016 64.345 62.300 0.049 0.000 1.103 96 V CB -1.388 30.453 31.823 0.030 0.000 0.688 96 V HN 0.049 nan 8.190 nan 0.000 0.480 97 N N 0.541 119.228 118.700 -0.022 0.000 2.270 97 N HA 0.021 4.769 4.740 0.014 0.000 0.181 97 N C 1.506 176.884 175.510 -0.220 0.000 1.016 97 N CA 1.654 54.597 53.050 -0.177 0.000 0.870 97 N CB -0.534 37.756 38.487 -0.329 0.000 0.979 97 N HN 0.620 nan 8.380 nan 0.000 0.431 98 F N 1.946 121.822 119.950 -0.122 0.000 2.250 98 F HA -0.121 4.410 4.527 0.007 0.000 0.301 98 F C 2.124 177.852 175.800 -0.119 0.000 1.077 98 F CA 1.052 58.977 58.000 -0.125 0.000 1.348 98 F CB -0.054 38.878 39.000 -0.113 0.000 1.040 98 F HN 0.021 nan 8.300 nan 0.000 0.509 99 K N 0.488 120.915 120.400 0.045 0.000 1.984 99 K HA -0.119 4.210 4.320 0.014 0.000 0.209 99 K C 2.013 178.542 176.600 -0.119 0.000 1.046 99 K CA 1.508 57.779 56.287 -0.027 0.000 0.934 99 K CB -0.691 31.784 32.500 -0.040 0.000 0.717 99 K HN 0.225 nan 8.250 nan 0.000 0.438 100 L N 1.459 122.533 121.223 -0.249 0.000 2.010 100 L HA -0.260 4.089 4.340 0.014 0.000 0.219 100 L C 2.541 179.262 176.870 -0.249 0.000 1.077 100 L CA 0.948 55.516 54.840 -0.454 0.000 0.773 100 L CB -0.958 40.733 42.059 -0.614 0.000 0.892 100 L HN 0.249 nan 8.230 nan 0.000 0.436 101 L N 0.932 122.041 121.223 -0.191 0.000 2.081 101 L HA -0.147 4.201 4.340 0.014 0.000 0.212 101 L C 2.264 179.119 176.870 -0.025 0.000 1.080 101 L CA 2.482 57.245 54.840 -0.129 0.000 0.754 101 L CB -1.693 40.272 42.059 -0.158 0.000 0.893 101 L HN 0.281 nan 8.230 nan 0.000 0.433 102 G N -1.217 107.581 108.800 -0.004 0.000 2.453 102 G HA2 -0.261 3.707 3.960 0.014 0.000 0.215 102 G HA3 -0.261 3.707 3.960 0.014 0.000 0.215 102 G C 1.418 176.354 174.900 0.060 0.000 1.147 102 G CA 0.620 45.764 45.100 0.072 0.000 0.802 102 G HN 0.528 nan 8.290 nan 0.000 0.535 103 Q N 0.016 119.818 119.800 0.004 0.000 2.084 103 Q HA -0.112 4.236 4.340 0.014 0.000 0.202 103 Q C 2.363 178.381 176.000 0.029 0.000 0.978 103 Q CA 2.062 57.869 55.803 0.007 0.000 0.844 103 Q CB -0.647 28.092 28.738 0.001 0.000 0.898 103 Q HN 0.389 nan 8.270 nan 0.000 0.426 104 C N -0.259 119.074 119.300 0.056 0.000 2.457 104 C HA 0.007 4.475 4.460 0.014 0.000 0.278 104 C C 2.322 177.373 174.990 0.101 0.000 1.309 104 C CA 0.272 59.337 59.018 0.079 0.000 1.735 104 C CB -1.331 26.454 27.740 0.076 0.000 1.992 104 C HN 0.665 nan 8.230 nan 0.000 0.493 105 F N 1.370 121.299 119.950 -0.035 0.000 2.325 105 F HA 0.052 4.586 4.527 0.011 0.000 0.299 105 F C 1.935 177.688 175.800 -0.077 0.000 1.090 105 F CA 1.127 59.099 58.000 -0.045 0.000 1.392 105 F CB -0.477 38.515 39.000 -0.013 0.000 1.053 105 F HN 0.124 nan 8.300 nan 0.000 0.521 106 L N -1.319 119.771 121.223 -0.222 0.000 2.131 106 L HA -0.129 4.219 4.340 0.014 0.000 0.206 106 L C 2.379 179.101 176.870 -0.247 0.000 1.087 106 L CA 0.539 55.179 54.840 -0.333 0.000 0.767 106 L CB -0.665 41.250 42.059 -0.241 0.000 0.917 106 L HN -0.064 nan 8.230 nan 0.000 0.441 107 V N -0.370 119.469 119.914 -0.124 0.000 2.220 107 V HA -0.303 3.825 4.120 0.014 0.000 0.246 107 V C 2.470 178.505 176.094 -0.099 0.000 1.049 107 V CA 1.855 64.109 62.300 -0.077 0.000 1.003 107 V CB -0.309 31.508 31.823 -0.010 0.000 0.634 107 V HN 0.153 nan 8.190 nan 0.000 0.444 108 V N -0.036 119.838 119.914 -0.067 0.000 2.252 108 V HA -0.327 3.801 4.120 0.014 0.000 0.255 108 V C 2.369 178.393 176.094 -0.116 0.000 1.071 108 V CA 2.511 64.794 62.300 -0.027 0.000 1.050 108 V CB -0.677 31.156 31.823 0.017 0.000 0.654 108 V HN 0.444 nan 8.190 nan 0.000 0.448 109 V N -0.134 119.580 119.914 -0.334 0.000 2.515 109 V HA -0.198 3.931 4.120 0.014 0.000 0.250 109 V C 2.561 178.514 176.094 -0.234 0.000 1.058 109 V CA 1.756 63.815 62.300 -0.403 0.000 1.064 109 V CB -1.090 30.349 31.823 -0.639 0.000 0.675 109 V HN 0.583 nan 8.190 nan 0.000 0.461 110 A N -0.111 122.591 122.820 -0.197 0.000 1.929 110 A HA -0.096 4.232 4.320 0.014 0.000 0.216 110 A C 2.198 179.700 177.584 -0.135 0.000 1.176 110 A CA 1.413 53.370 52.037 -0.133 0.000 0.628 110 A CB -0.459 18.479 19.000 -0.103 0.000 0.816 110 A HN 0.468 nan 8.150 nan 0.000 0.444 111 I N -1.181 119.291 120.570 -0.163 0.000 2.264 111 I HA -0.298 3.881 4.170 0.014 0.000 0.248 111 I C 2.260 178.134 176.117 -0.405 0.000 1.111 111 I CA 1.725 62.866 61.300 -0.265 0.000 1.382 111 I CB -0.260 37.560 38.000 -0.300 0.000 1.060 111 I HN 0.461 nan 8.210 nan 0.000 0.418 112 H N -2.010 116.900 119.070 -0.267 0.000 2.516 112 H HA 0.155 4.719 4.556 0.013 0.000 0.284 112 H C 0.239 175.213 175.328 -0.590 0.000 0.999 112 H CA 0.564 56.360 56.048 -0.420 0.000 1.303 112 H CB 0.430 29.892 29.762 -0.502 0.000 1.452 112 H HN 0.177 nan 8.280 nan 0.000 0.530 113 H N -0.120 118.927 119.070 -0.039 0.000 2.336 113 H HA 0.168 4.731 4.556 0.013 0.000 0.230 113 H C -2.010 173.273 175.328 -0.075 0.000 1.426 113 H CA -2.026 53.987 56.048 -0.058 0.000 1.359 113 H CB 0.994 30.710 29.762 -0.077 0.000 1.555 113 H HN 0.267 nan 8.280 nan 0.000 0.512 114 P HA -0.219 nan 4.420 nan 0.000 0.208 114 P C 1.895 179.194 177.300 -0.002 0.000 1.180 114 P CA 2.230 65.318 63.100 -0.021 0.000 0.935 114 P CB 0.182 31.863 31.700 -0.032 0.000 0.785 115 S N -0.498 115.206 115.700 0.007 0.000 2.400 115 S HA -0.190 4.289 4.470 0.014 0.000 0.232 115 S C 2.075 176.676 174.600 0.002 0.000 1.025 115 S CA 1.360 59.562 58.200 0.004 0.000 0.993 115 S CB -1.593 61.611 63.200 0.006 0.000 0.808 115 S HN 0.194 nan 8.310 nan 0.000 0.478 116 A N 1.909 124.733 122.820 0.008 0.000 1.851 116 A HA 0.066 4.394 4.320 0.014 0.000 0.216 116 A C 1.540 179.109 177.584 -0.026 0.000 1.195 116 A CA 1.381 53.408 52.037 -0.015 0.000 0.622 116 A CB -0.981 18.004 19.000 -0.025 0.000 0.831 116 A HN 0.596 nan 8.150 nan 0.000 0.444 117 L N 2.689 123.894 121.223 -0.029 0.000 2.450 117 L HA 0.161 4.509 4.340 0.014 0.000 0.256 117 L C 0.870 177.744 176.870 0.007 0.000 1.374 117 L CA 0.458 55.276 54.840 -0.036 0.000 1.210 117 L CB -1.294 40.722 42.059 -0.071 0.000 1.394 117 L HN 0.482 nan 8.230 nan 0.000 0.438 118 T N 0.853 115.413 114.554 0.010 0.000 2.766 118 T HA 0.306 4.665 4.350 0.014 0.000 0.295 118 T C -1.496 173.235 174.700 0.051 0.000 1.024 118 T CA -1.223 60.889 62.100 0.021 0.000 1.018 118 T CB 0.565 69.439 68.868 0.009 0.000 1.002 118 T HN 0.250 nan 8.240 nan 0.000 0.532 119 P HA -0.093 nan 4.420 nan 0.000 0.214 119 P C 1.353 178.685 177.300 0.055 0.000 1.163 119 P CA 1.249 64.365 63.100 0.027 0.000 0.889 119 P CB -0.021 31.671 31.700 -0.014 0.000 0.790 120 E N -0.852 119.369 120.200 0.035 0.000 2.153 120 E HA -0.108 4.250 4.350 0.014 0.000 0.194 120 E C 1.970 178.603 176.600 0.055 0.000 0.988 120 E CA 0.784 57.207 56.400 0.038 0.000 0.811 120 E CB -1.004 28.709 29.700 0.021 0.000 0.746 120 E HN 0.011 nan 8.360 nan 0.000 0.466 121 V N 0.424 120.366 119.914 0.048 0.000 2.343 121 V HA -0.307 3.822 4.120 0.014 0.000 0.247 121 V C 2.172 178.304 176.094 0.063 0.000 1.051 121 V CA 2.242 64.562 62.300 0.034 0.000 1.036 121 V CB -0.592 31.231 31.823 0.000 0.000 0.654 121 V HN 0.403 nan 8.190 nan 0.000 0.451 122 H N 0.508 119.568 119.070 -0.017 0.000 2.353 122 H HA -0.167 4.395 4.556 0.011 0.000 0.298 122 H C 2.076 177.410 175.328 0.010 0.000 1.103 122 H CA 1.693 57.733 56.048 -0.013 0.000 1.293 122 H CB -0.015 29.737 29.762 -0.017 0.000 1.372 122 H HN 0.423 nan 8.280 nan 0.000 0.501 123 A N -0.943 122.018 122.820 0.236 0.000 2.235 123 A HA 0.014 4.342 4.320 0.014 0.000 0.208 123 A C 2.074 179.730 177.584 0.121 0.000 1.172 123 A CA 1.111 53.248 52.037 0.167 0.000 0.786 123 A CB -0.027 19.027 19.000 0.089 0.000 0.804 123 A HN 0.447 nan 8.150 nan 0.000 0.479 124 S N -0.943 114.820 115.700 0.105 0.000 2.566 124 S HA 0.124 4.602 4.470 0.014 0.000 0.234 124 S C 1.485 176.167 174.600 0.137 0.000 1.075 124 S CA -0.044 58.215 58.200 0.098 0.000 0.926 124 S CB -0.133 63.105 63.200 0.062 0.000 0.811 124 S HN 0.353 nan 8.310 nan 0.000 0.518 125 L N 2.704 123.989 121.223 0.102 0.000 2.201 125 L HA -0.045 4.303 4.340 0.014 0.000 0.212 125 L C 1.913 178.909 176.870 0.210 0.000 1.105 125 L CA 1.731 56.666 54.840 0.158 0.000 0.775 125 L CB -1.177 40.882 42.059 -0.000 0.000 0.913 125 L HN 0.288 nan 8.230 nan 0.000 0.440 126 D N -0.199 120.271 120.400 0.117 0.000 2.075 126 D HA -0.194 4.454 4.640 0.014 0.000 0.196 126 D C 2.038 178.413 176.300 0.125 0.000 0.985 126 D CA 1.485 55.548 54.000 0.106 0.000 0.834 126 D CB 0.119 40.993 40.800 0.123 0.000 0.987 126 D HN 0.175 nan 8.370 nan 0.000 0.452 127 K N -0.679 119.799 120.400 0.130 0.000 2.173 127 K HA -0.189 4.140 4.320 0.014 0.000 0.207 127 K C 2.141 178.824 176.600 0.139 0.000 1.046 127 K CA 1.056 57.409 56.287 0.110 0.000 0.929 127 K CB -0.443 32.121 32.500 0.106 0.000 0.720 127 K HN 0.241 nan 8.250 nan 0.000 0.453 128 F N 1.934 121.918 119.950 0.056 0.000 2.014 128 F HA -0.133 4.403 4.527 0.016 0.000 0.295 128 F C 1.829 177.670 175.800 0.069 0.000 1.145 128 F CA 1.319 59.360 58.000 0.069 0.000 1.178 128 F CB -0.539 38.528 39.000 0.112 0.000 0.972 128 F HN -0.172 nan 8.300 nan 0.000 0.476 129 L N -0.526 120.605 121.223 -0.153 0.000 2.261 129 L HA -0.283 4.065 4.340 0.014 0.000 0.216 129 L C 2.544 179.312 176.870 -0.170 0.000 1.114 129 L CA 0.824 55.522 54.840 -0.238 0.000 0.777 129 L CB -1.012 41.066 42.059 0.033 0.000 0.910 129 L HN 0.377 nan 8.230 nan 0.000 0.440 130 C N -0.724 118.521 119.300 -0.091 0.000 2.475 130 C HA 0.028 4.496 4.460 0.014 0.000 0.279 130 C C 3.064 177.989 174.990 -0.109 0.000 1.322 130 C CA 0.674 59.650 59.018 -0.069 0.000 1.734 130 C CB -0.614 27.118 27.740 -0.014 0.000 2.005 130 C HN 0.621 nan 8.230 nan 0.000 0.495 131 A N 0.016 122.766 122.820 -0.117 0.000 1.897 131 A HA -0.026 4.302 4.320 0.014 0.000 0.215 131 A C 2.229 179.702 177.584 -0.186 0.000 1.181 131 A CA 1.775 53.745 52.037 -0.112 0.000 0.620 131 A CB -0.726 18.248 19.000 -0.044 0.000 0.821 131 A HN 0.313 nan 8.150 nan 0.000 0.443 132 V N 0.249 119.976 119.914 -0.313 0.000 2.233 132 V HA -0.228 3.900 4.120 0.014 0.000 0.247 132 V C 2.862 178.794 176.094 -0.271 0.000 1.050 132 V CA 2.117 64.220 62.300 -0.329 0.000 1.010 132 V CB -1.623 29.889 31.823 -0.519 0.000 0.637 132 V HN 0.598 nan 8.190 nan 0.000 0.444 133 G N -0.678 107.967 108.800 -0.259 0.000 2.532 133 G HA2 -0.262 3.706 3.960 0.014 0.000 0.222 133 G HA3 -0.262 3.706 3.960 0.014 0.000 0.222 133 G C 1.610 176.235 174.900 -0.458 0.000 1.102 133 G CA 1.307 46.207 45.100 -0.334 0.000 0.742 133 G HN 0.670 nan 8.290 nan 0.000 0.577 134 A N -0.280 122.367 122.820 -0.288 0.000 1.903 134 A HA 0.272 4.601 4.320 0.014 0.000 0.213 134 A C 2.473 179.927 177.584 -0.216 0.000 1.185 134 A CA 1.333 53.233 52.037 -0.229 0.000 0.628 134 A CB -0.253 18.662 19.000 -0.143 0.000 0.830 134 A HN 0.229 nan 8.150 nan 0.000 0.446 135 V N -0.116 119.681 119.914 -0.195 0.000 2.809 135 V HA -0.131 3.997 4.120 0.014 0.000 0.256 135 V C 2.153 178.139 176.094 -0.180 0.000 1.080 135 V CA 1.271 63.477 62.300 -0.155 0.000 1.102 135 V CB -0.492 31.261 31.823 -0.116 0.000 0.705 135 V HN 0.442 nan 8.190 nan 0.000 0.475 136 L N 0.452 121.519 121.223 -0.261 0.000 2.395 136 L HA 0.016 4.364 4.340 0.014 0.000 0.218 136 L C 1.976 178.665 176.870 -0.301 0.000 1.130 136 L CA 1.749 56.439 54.840 -0.250 0.000 0.826 136 L CB -0.821 41.068 42.059 -0.283 0.000 0.941 136 L HN 0.534 nan 8.230 nan 0.000 0.451 137 T N -4.561 109.772 114.554 -0.369 0.000 3.275 137 T HA 0.484 4.842 4.350 0.014 0.000 0.265 137 T C 1.329 175.947 174.700 -0.136 0.000 0.978 137 T CA 0.264 62.241 62.100 -0.206 0.000 0.923 137 T CB 0.332 69.110 68.868 -0.151 0.000 1.126 137 T HN 0.085 nan 8.240 nan 0.000 0.538 138 A N 2.682 125.387 122.820 -0.191 0.000 1.831 138 A HA 0.148 4.477 4.320 0.014 0.000 0.213 138 A C 2.148 179.640 177.584 -0.155 0.000 1.223 138 A CA 0.812 52.769 52.037 -0.134 0.000 0.604 138 A CB -0.644 18.286 19.000 -0.118 0.000 0.878 138 A HN 0.438 nan 8.150 nan 0.000 0.450 139 K N -1.017 119.236 120.400 -0.245 0.000 2.455 139 K HA -0.217 4.111 4.320 0.014 0.000 0.200 139 K C 1.238 177.721 176.600 -0.195 0.000 1.045 139 K CA 1.766 57.907 56.287 -0.243 0.000 0.932 139 K CB -0.472 31.849 32.500 -0.298 0.000 0.754 139 K HN 0.716 nan 8.250 nan 0.000 0.486 140 Y N -0.374 119.917 120.300 -0.015 0.000 2.222 140 Y HA 0.141 4.703 4.550 0.019 0.000 0.290 140 Y C 1.094 176.984 175.900 -0.016 0.000 1.123 140 Y CA 0.081 58.175 58.100 -0.010 0.000 1.120 140 Y CB -0.570 37.885 38.460 -0.009 0.000 1.060 140 Y HN -0.157 nan 8.280 nan 0.000 0.508 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.348 4.340 0.014 0.000 0.208 141 R CA 0.000 56.139 56.100 0.065 0.000 0.921 141 R CB 0.000 30.317 30.300 0.029 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535