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 1a4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKISGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVVAALVEAV NHIDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTAE VHASLDKFLC AVGTVLTAKY 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 0.000 176.111 176.094 0.029 0.000 1.182 1 V CA 0.000 62.312 62.300 0.019 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 2.547 123.796 121.223 0.043 0.000 4.316 2 L HA -0.079 4.260 4.340 -0.000 0.000 0.563 2 L C 0.811 177.699 176.870 0.030 0.000 1.002 2 L CA 1.861 56.729 54.840 0.048 0.000 0.786 2 L CB -1.430 40.670 42.059 0.069 0.000 0.563 2 L HN 0.937 nan 8.230 nan 0.000 1.017 3 S N 1.894 117.610 115.700 0.027 0.000 2.730 3 S HA 0.835 5.304 4.470 -0.000 0.000 0.284 3 S C 1.250 175.858 174.600 0.014 0.000 1.153 3 S CA -0.342 57.868 58.200 0.018 0.000 0.995 3 S CB 1.711 64.921 63.200 0.017 0.000 1.058 3 S HN 0.817 nan 8.310 nan 0.000 0.552 4 A N 0.616 123.441 122.820 0.008 0.000 1.972 4 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 4 A C 2.222 179.806 177.584 0.001 0.000 1.169 4 A CA 1.692 53.731 52.037 0.003 0.000 0.635 4 A CB -1.518 17.483 19.000 0.002 0.000 0.810 4 A HN 1.317 nan 8.150 nan 0.000 0.446 5 A N -0.851 121.973 122.820 0.007 0.000 2.072 5 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 5 A C 1.672 179.263 177.584 0.010 0.000 1.156 5 A CA 1.330 53.371 52.037 0.007 0.000 0.701 5 A CB -0.268 18.738 19.000 0.011 0.000 0.816 5 A HN 0.381 nan 8.150 nan 0.000 0.458 6 D N -0.007 120.403 120.400 0.016 0.000 2.144 6 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 6 D C 1.863 178.163 176.300 0.001 0.000 0.978 6 D CA 1.154 55.170 54.000 0.026 0.000 0.833 6 D CB -0.062 40.763 40.800 0.041 0.000 0.961 6 D HN 0.371 nan 8.370 nan 0.000 0.470 7 K N -0.426 119.966 120.400 -0.012 0.000 2.097 7 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 7 K C 1.975 178.537 176.600 -0.064 0.000 1.050 7 K CA 1.085 57.343 56.287 -0.048 0.000 0.938 7 K CB 0.097 32.580 32.500 -0.030 0.000 0.718 7 K HN 0.015 nan 8.250 nan 0.000 0.442 8 T N 0.121 114.655 114.554 -0.033 0.000 2.851 8 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 8 T C 1.373 176.063 174.700 -0.017 0.000 1.043 8 T CA 1.268 63.352 62.100 -0.026 0.000 1.140 8 T CB -0.281 68.579 68.868 -0.012 0.000 0.872 8 T HN 0.303 nan 8.240 nan 0.000 0.446 9 N N 0.641 119.337 118.700 -0.006 0.000 2.084 9 N HA -0.095 4.644 4.740 -0.000 0.000 0.190 9 N C 1.867 177.388 175.510 0.018 0.000 1.030 9 N CA 0.981 54.038 53.050 0.013 0.000 0.849 9 N CB -0.259 38.246 38.487 0.029 0.000 1.012 9 N HN 0.071 nan 8.380 nan 0.000 0.423 10 V N 1.473 121.376 119.914 -0.018 0.000 2.287 10 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 10 V C 2.043 178.148 176.094 0.019 0.000 1.053 10 V CA 1.694 63.965 62.300 -0.049 0.000 1.027 10 V CB -0.442 31.173 31.823 -0.347 0.000 0.646 10 V HN 0.286 nan 8.190 nan 0.000 0.447 11 K N 0.123 120.490 120.400 -0.055 0.000 2.032 11 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 11 K C 2.272 178.905 176.600 0.054 0.000 1.048 11 K CA 1.592 57.868 56.287 -0.019 0.000 0.927 11 K CB -0.842 31.628 32.500 -0.051 0.000 0.712 11 K HN 0.557 nan 8.250 nan 0.000 0.441 12 G N 0.670 109.488 108.800 0.030 0.000 2.491 12 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 12 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 12 G C 1.507 176.416 174.900 0.014 0.000 1.180 12 G CA 1.086 46.196 45.100 0.017 0.000 0.774 12 G HN 0.268 nan 8.290 nan 0.000 0.562 13 V N -0.518 119.416 119.914 0.034 0.000 2.871 13 V HA 0.137 4.257 4.120 -0.000 0.000 0.256 13 V C 2.321 178.366 176.094 -0.082 0.000 1.082 13 V CA 1.074 63.348 62.300 -0.043 0.000 1.105 13 V CB -0.415 31.380 31.823 -0.048 0.000 0.713 13 V HN 0.297 nan 8.190 nan 0.000 0.473 14 F N 0.354 120.292 119.950 -0.020 0.000 2.502 14 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 14 F C 2.528 178.338 175.800 0.017 0.000 1.111 14 F CA 1.489 59.503 58.000 0.023 0.000 1.445 14 F CB -0.170 38.826 39.000 -0.007 0.000 1.081 14 F HN 0.150 nan 8.300 nan 0.000 0.558 15 S N -0.150 115.611 115.700 0.101 0.000 2.371 15 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 15 S C 1.926 176.520 174.600 -0.009 0.000 1.029 15 S CA 0.882 59.109 58.200 0.044 0.000 0.978 15 S CB -0.118 63.093 63.200 0.019 0.000 0.833 15 S HN 0.361 nan 8.310 nan 0.000 0.466 16 K N 1.408 121.751 120.400 -0.095 0.000 2.217 16 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 16 K C 1.960 178.476 176.600 -0.139 0.000 1.051 16 K CA 1.048 57.201 56.287 -0.224 0.000 0.952 16 K CB -0.269 31.926 32.500 -0.509 0.000 0.736 16 K HN 0.561 nan 8.250 nan 0.000 0.453 17 I N -2.868 117.667 120.570 -0.058 0.000 3.941 17 I HA 0.137 4.307 4.170 -0.000 0.000 0.321 17 I C 1.840 178.038 176.117 0.134 0.000 1.284 17 I CA 0.229 61.603 61.300 0.124 0.000 1.226 17 I CB 0.374 38.460 38.000 0.143 0.000 1.045 17 I HN -0.179 nan 8.210 nan 0.000 0.420 18 S N 1.667 117.438 115.700 0.118 0.000 2.440 18 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 18 S C 1.867 176.510 174.600 0.071 0.000 1.010 18 S CA 1.590 59.872 58.200 0.137 0.000 0.972 18 S CB -0.544 62.737 63.200 0.135 0.000 0.774 18 S HN 0.768 nan 8.310 nan 0.000 0.501 19 G N -0.782 108.056 108.800 0.064 0.000 2.623 19 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 19 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 19 G C 0.534 175.293 174.900 -0.235 0.000 1.138 19 G CA 0.041 45.099 45.100 -0.070 0.000 0.794 19 G HN 0.672 nan 8.290 nan 0.000 0.535 20 H N -0.465 118.442 119.070 -0.272 0.000 2.587 20 H HA 0.434 4.990 4.556 -0.000 0.000 0.245 20 H C 1.764 176.860 175.328 -0.387 0.000 1.238 20 H CA -0.039 55.734 56.048 -0.457 0.000 0.963 20 H CB 0.711 29.877 29.762 -0.995 0.000 1.904 20 H HN 0.251 nan 8.280 nan 0.000 0.584 21 A N 1.272 124.072 122.820 -0.034 0.000 1.927 21 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 21 A C 2.211 179.835 177.584 0.065 0.000 1.185 21 A CA 2.042 54.114 52.037 0.060 0.000 0.639 21 A CB -0.199 18.840 19.000 0.065 0.000 0.820 21 A HN 0.531 nan 8.150 nan 0.000 0.451 22 E N -0.665 119.547 120.200 0.019 0.000 2.076 22 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 22 E C 1.731 178.365 176.600 0.057 0.000 0.979 22 E CA 1.065 57.488 56.400 0.039 0.000 0.807 22 E CB -0.025 29.687 29.700 0.019 0.000 0.761 22 E HN 0.637 nan 8.360 nan 0.000 0.454 23 E N 0.028 120.238 120.200 0.017 0.000 2.152 23 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 23 E C 1.858 178.577 176.600 0.198 0.000 0.983 23 E CA 0.857 57.296 56.400 0.064 0.000 0.818 23 E CB -0.529 29.184 29.700 0.022 0.000 0.758 23 E HN 0.410 nan 8.360 nan 0.000 0.467 24 Y N 1.147 121.464 120.300 0.028 0.000 2.206 24 Y HA 0.145 4.695 4.550 -0.000 0.000 0.292 24 Y C 2.649 178.619 175.900 0.118 0.000 1.123 24 Y CA 0.773 58.896 58.100 0.038 0.000 1.142 24 Y CB -1.186 37.314 38.460 0.066 0.000 1.006 24 Y HN 0.132 nan 8.280 nan 0.000 0.518 25 G N -0.486 108.481 108.800 0.279 0.000 2.422 25 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 25 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 25 G C 1.906 176.889 174.900 0.139 0.000 1.140 25 G CA 0.966 46.172 45.100 0.178 0.000 0.775 25 G HN 0.430 nan 8.290 nan 0.000 0.545 26 A N 0.691 123.593 122.820 0.136 0.000 1.898 26 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 26 A C 2.113 179.753 177.584 0.094 0.000 1.181 26 A CA 1.914 54.023 52.037 0.119 0.000 0.620 26 A CB -0.410 18.663 19.000 0.123 0.000 0.819 26 A HN 0.446 nan 8.150 nan 0.000 0.442 27 E N -0.592 119.673 120.200 0.108 0.000 2.110 27 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 27 E C 2.114 178.734 176.600 0.032 0.000 0.988 27 E CA 1.671 58.113 56.400 0.069 0.000 0.804 27 E CB -0.147 29.622 29.700 0.114 0.000 0.745 27 E HN 0.709 nan 8.360 nan 0.000 0.458 28 T N -0.534 114.063 114.554 0.072 0.000 2.812 28 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 28 T C 2.009 176.676 174.700 -0.056 0.000 1.042 28 T CA 0.958 63.092 62.100 0.056 0.000 1.140 28 T CB -0.298 68.679 68.868 0.183 0.000 0.870 28 T HN 0.153 nan 8.240 nan 0.000 0.445 29 L N 0.270 121.427 121.223 -0.110 0.000 2.046 29 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 29 L C 3.023 179.614 176.870 -0.465 0.000 1.077 29 L CA 1.915 56.511 54.840 -0.407 0.000 0.747 29 L CB -0.581 41.341 42.059 -0.228 0.000 0.896 29 L HN 0.335 nan 8.230 nan 0.000 0.432 30 E N -0.044 120.087 120.200 -0.116 0.000 2.077 30 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 30 E C 2.340 178.914 176.600 -0.043 0.000 0.989 30 E CA 1.208 57.602 56.400 -0.009 0.000 0.800 30 E CB 0.074 29.748 29.700 -0.044 0.000 0.746 30 E HN 0.311 nan 8.360 nan 0.000 0.452 31 R N -0.293 120.167 120.500 -0.067 0.000 2.090 31 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 31 R C 2.383 178.671 176.300 -0.020 0.000 1.110 31 R CA 1.194 57.266 56.100 -0.047 0.000 0.973 31 R CB -0.217 30.060 30.300 -0.038 0.000 0.869 31 R HN 0.257 nan 8.270 nan 0.000 0.440 32 M N 0.264 119.829 119.600 -0.059 0.000 2.066 32 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 32 M C 1.262 177.586 176.300 0.040 0.000 1.074 32 M CA 1.884 57.201 55.300 0.027 0.000 1.114 32 M CB -0.078 32.439 32.600 -0.138 0.000 1.306 32 M HN 0.022 nan 8.290 nan 0.000 0.411 33 F N 0.400 120.404 119.950 0.091 0.000 2.307 33 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 33 F C 2.381 178.196 175.800 0.026 0.000 1.076 33 F CA 1.560 59.599 58.000 0.065 0.000 1.383 33 F CB -1.714 37.300 39.000 0.023 0.000 1.055 33 F HN 0.262 nan 8.300 nan 0.000 0.526 34 T N -0.930 113.695 114.554 0.118 0.000 2.939 34 T HA 0.137 4.487 4.350 -0.000 0.000 0.254 34 T C 2.264 176.907 174.700 -0.095 0.000 1.041 34 T CA 0.934 63.046 62.100 0.021 0.000 1.142 34 T CB -0.461 68.398 68.868 -0.014 0.000 0.874 34 T HN 0.238 nan 8.240 nan 0.000 0.452 35 A N 0.379 123.068 122.820 -0.219 0.000 2.072 35 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 35 A C 0.215 177.321 177.584 -0.797 0.000 1.156 35 A CA 0.530 52.241 52.037 -0.544 0.000 0.701 35 A CB -0.282 18.290 19.000 -0.713 0.000 0.816 35 A HN 0.560 nan 8.150 nan 0.000 0.458 36 Y N -1.202 119.017 120.300 -0.135 0.000 2.584 36 Y HA 0.344 4.894 4.550 -0.000 0.000 0.358 36 Y C -2.180 173.713 175.900 -0.012 0.000 1.028 36 Y CA -2.658 55.315 58.100 -0.212 0.000 1.148 36 Y CB 0.644 38.840 38.460 -0.439 0.000 1.126 36 Y HN 0.149 nan 8.280 nan 0.000 0.658 37 P HA -0.218 nan 4.420 nan 0.000 0.221 37 P C 1.518 178.929 177.300 0.184 0.000 1.145 37 P CA 1.362 64.552 63.100 0.151 0.000 0.795 37 P CB 0.339 32.086 31.700 0.078 0.000 0.775 38 Q N -0.134 119.780 119.800 0.189 0.000 2.364 38 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 38 Q C 1.295 177.479 176.000 0.306 0.000 0.970 38 Q CA 2.012 57.938 55.803 0.205 0.000 0.888 38 Q CB -1.668 27.186 28.738 0.193 0.000 0.951 38 Q HN 0.308 nan 8.270 nan 0.000 0.469 39 T N -1.844 112.952 114.554 0.403 0.000 3.085 39 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 39 T C 1.515 176.596 174.700 0.635 0.000 1.127 39 T CA 0.462 62.896 62.100 0.556 0.000 1.103 39 T CB 0.030 69.208 68.868 0.517 0.000 0.921 39 T HN 0.295 nan 8.240 nan 0.000 0.510 40 K N 0.681 121.339 120.400 0.430 0.000 2.280 40 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 40 K C 2.347 179.044 176.600 0.162 0.000 1.047 40 K CA 1.151 57.560 56.287 0.203 0.000 0.942 40 K CB -0.409 32.111 32.500 0.034 0.000 0.739 40 K HN 0.255 nan 8.250 nan 0.000 0.457 41 T N 0.117 114.746 114.554 0.125 0.000 2.897 41 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 41 T C 0.899 175.472 174.700 -0.211 0.000 1.084 41 T CA 1.258 63.317 62.100 -0.069 0.000 1.123 41 T CB -0.141 68.641 68.868 -0.143 0.000 0.865 41 T HN 0.252 nan 8.240 nan 0.000 0.496 42 Y N -1.162 119.120 120.300 -0.029 0.000 2.482 42 Y HA 0.328 4.878 4.550 0.000 0.000 0.270 42 Y C 0.329 175.861 175.900 -0.613 0.000 1.152 42 Y CA -0.190 57.736 58.100 -0.290 0.000 1.292 42 Y CB 0.363 38.598 38.460 -0.375 0.000 1.070 42 Y HN 0.160 nan 8.280 nan 0.000 0.528 43 F N 0.524 120.431 119.950 -0.071 0.000 2.623 43 F HA 0.322 4.849 4.527 -0.000 0.000 0.361 43 F C -1.705 174.000 175.800 -0.159 0.000 1.469 43 F CA -2.162 55.641 58.000 -0.329 0.000 1.126 43 F CB 0.653 39.218 39.000 -0.724 0.000 1.221 43 F HN -0.123 nan 8.300 nan 0.000 0.536 44 P HA -0.228 nan 4.420 nan 0.000 0.218 44 P C 1.131 178.539 177.300 0.179 0.000 1.148 44 P CA 1.727 64.890 63.100 0.104 0.000 0.822 44 P CB -0.109 31.620 31.700 0.048 0.000 0.784 45 H N -2.999 116.108 119.070 0.063 0.000 2.543 45 H HA 0.225 4.780 4.556 -0.000 0.000 0.269 45 H C 0.135 175.651 175.328 0.313 0.000 1.005 45 H CA -0.592 55.543 56.048 0.145 0.000 1.146 45 H CB -0.888 28.959 29.762 0.141 0.000 1.353 45 H HN 0.037 nan 8.280 nan 0.000 0.595 46 F N 1.420 121.252 119.950 -0.196 0.000 2.541 46 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 46 F C 0.320 176.048 175.800 -0.120 0.000 1.057 46 F CA -2.042 55.831 58.000 -0.211 0.000 0.975 46 F CB 1.457 40.314 39.000 -0.239 0.000 1.246 46 F HN -0.033 nan 8.300 nan 0.000 0.484 47 D N 1.788 122.222 120.400 0.056 0.000 2.325 47 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 47 D C -0.066 176.236 176.300 0.003 0.000 1.196 47 D CA -0.027 53.979 54.000 0.010 0.000 0.866 47 D CB 0.779 41.563 40.800 -0.027 0.000 1.101 47 D HN 0.192 nan 8.370 nan 0.000 0.476 48 L N 3.902 125.109 121.223 -0.026 0.000 2.848 48 L HA 0.128 4.468 4.340 -0.000 0.000 0.240 48 L C 0.646 177.515 176.870 -0.002 0.000 1.232 48 L CA 0.059 54.852 54.840 -0.078 0.000 1.031 48 L CB -0.804 41.121 42.059 -0.223 0.000 1.338 48 L HN 0.556 nan 8.230 nan 0.000 0.509 49 Q N -1.140 118.679 119.800 0.032 0.000 2.293 49 Q HA 0.107 4.447 4.340 -0.000 0.000 0.251 49 Q C -0.028 176.052 176.000 0.134 0.000 0.930 49 Q CA -0.641 55.202 55.803 0.067 0.000 0.893 49 Q CB 0.854 29.619 28.738 0.044 0.000 1.215 49 Q HN 0.193 nan 8.270 nan 0.000 0.425 50 H N 2.053 121.146 119.070 0.038 0.000 3.140 50 H HA 0.031 4.587 4.556 -0.000 0.000 0.316 50 H C 1.166 176.515 175.328 0.036 0.000 0.986 50 H CA 1.706 57.783 56.048 0.048 0.000 1.397 50 H CB 0.149 29.935 29.762 0.040 0.000 1.377 50 H HN 0.970 nan 8.280 nan 0.000 0.585 51 G N 3.697 112.751 108.800 0.423 0.000 2.166 51 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 51 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 51 G C 0.518 175.464 174.900 0.076 0.000 0.986 51 G CA 0.975 46.189 45.100 0.190 0.000 0.683 51 G HN 1.203 nan 8.290 nan 0.000 0.527 52 S N -0.639 115.108 115.700 0.078 0.000 2.559 52 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 52 S C 1.657 176.255 174.600 -0.003 0.000 1.336 52 S CA 0.667 58.875 58.200 0.014 0.000 1.037 52 S CB 1.548 64.747 63.200 -0.002 0.000 0.853 52 S HN 1.783 nan 8.310 nan 0.000 0.523 53 A N 1.915 124.712 122.820 -0.038 0.000 2.169 53 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 53 A C 2.196 179.722 177.584 -0.096 0.000 1.153 53 A CA 0.602 52.614 52.037 -0.043 0.000 0.756 53 A CB -0.512 18.466 19.000 -0.037 0.000 0.813 53 A HN 0.925 nan 8.150 nan 0.000 0.471 54 Q N -0.316 119.366 119.800 -0.196 0.000 2.137 54 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 54 Q C 1.759 177.585 176.000 -0.288 0.000 0.960 54 Q CA 1.121 56.666 55.803 -0.431 0.000 0.847 54 Q CB -0.262 27.937 28.738 -0.898 0.000 0.915 54 Q HN 0.691 nan 8.270 nan 0.000 0.448 55 I N 1.172 121.690 120.570 -0.086 0.000 2.163 55 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 55 I C 2.248 178.449 176.117 0.140 0.000 1.085 55 I CA 1.394 62.777 61.300 0.138 0.000 1.347 55 I CB -0.206 37.903 38.000 0.182 0.000 1.044 55 I HN 0.155 nan 8.210 nan 0.000 0.408 56 K N 0.679 121.128 120.400 0.083 0.000 2.026 56 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 56 K C 2.244 178.888 176.600 0.074 0.000 1.048 56 K CA 1.625 57.959 56.287 0.077 0.000 0.929 56 K CB -0.262 32.266 32.500 0.047 0.000 0.713 56 K HN 0.326 nan 8.250 nan 0.000 0.439 57 A N 0.362 123.215 122.820 0.054 0.000 1.930 57 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 57 A C 1.923 179.576 177.584 0.115 0.000 1.175 57 A CA 1.759 53.833 52.037 0.062 0.000 0.627 57 A CB -0.647 18.366 19.000 0.021 0.000 0.815 57 A HN 0.368 nan 8.150 nan 0.000 0.443 58 H N -0.561 118.567 119.070 0.097 0.000 2.363 58 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 58 H C 2.208 177.638 175.328 0.170 0.000 1.074 58 H CA 1.611 57.784 56.048 0.210 0.000 1.354 58 H CB -0.570 29.423 29.762 0.385 0.000 1.397 58 H HN 0.329 nan 8.280 nan 0.000 0.516 59 G N 0.757 109.647 108.800 0.149 0.000 2.491 59 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.218 59 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.218 59 G C 1.718 176.638 174.900 0.034 0.000 1.180 59 G CA 1.115 46.266 45.100 0.085 0.000 0.774 59 G HN 0.482 nan 8.290 nan 0.000 0.562 60 K N 0.801 121.228 120.400 0.044 0.000 2.057 60 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 60 K C 2.436 179.043 176.600 0.012 0.000 1.049 60 K CA 1.484 57.793 56.287 0.036 0.000 0.931 60 K CB -0.139 32.383 32.500 0.036 0.000 0.714 60 K HN 0.275 nan 8.250 nan 0.000 0.440 61 K N 0.350 120.735 120.400 -0.025 0.000 2.217 61 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 61 K C 2.111 178.671 176.600 -0.067 0.000 1.051 61 K CA 0.968 57.234 56.287 -0.036 0.000 0.952 61 K CB -0.114 32.373 32.500 -0.023 0.000 0.736 61 K HN 0.026 nan 8.250 nan 0.000 0.453 62 V N 1.909 121.741 119.914 -0.137 0.000 2.261 62 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 62 V C 2.403 178.479 176.094 -0.030 0.000 1.047 62 V CA 1.769 64.016 62.300 -0.087 0.000 1.015 62 V CB -0.404 31.364 31.823 -0.092 0.000 0.642 62 V HN 0.229 nan 8.190 nan 0.000 0.446 63 V N 0.138 120.054 119.914 0.004 0.000 2.970 63 V HA -0.033 4.087 4.120 -0.000 0.000 0.260 63 V C 2.312 178.472 176.094 0.111 0.000 1.100 63 V CA 1.828 64.165 62.300 0.062 0.000 1.122 63 V CB -0.314 31.584 31.823 0.126 0.000 0.721 63 V HN 0.434 nan 8.190 nan 0.000 0.483 64 A N 0.082 122.948 122.820 0.076 0.000 2.014 64 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 64 A C 2.418 180.042 177.584 0.067 0.000 1.163 64 A CA 1.575 53.659 52.037 0.079 0.000 0.652 64 A CB -0.736 18.298 19.000 0.055 0.000 0.808 64 A HN 0.931 nan 8.150 nan 0.000 0.449 65 A N -0.269 122.579 122.820 0.047 0.000 1.968 65 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 65 A C 2.105 179.707 177.584 0.030 0.000 1.169 65 A CA 1.174 53.232 52.037 0.035 0.000 0.638 65 A CB -0.422 18.592 19.000 0.023 0.000 0.812 65 A HN 0.459 nan 8.150 nan 0.000 0.446 66 L N -0.786 120.464 121.223 0.045 0.000 2.023 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 66 L C 2.522 179.399 176.870 0.011 0.000 1.073 66 L CA 1.061 55.944 54.840 0.072 0.000 0.745 66 L CB -0.627 41.516 42.059 0.140 0.000 0.900 66 L HN 0.217 nan 8.230 nan 0.000 0.435 67 V N 0.167 120.121 119.914 0.067 0.000 2.380 67 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 67 V C 2.465 178.544 176.094 -0.025 0.000 1.063 67 V CA 2.099 64.401 62.300 0.003 0.000 1.055 67 V CB -0.472 31.434 31.823 0.139 0.000 0.657 67 V HN 0.476 nan 8.190 nan 0.000 0.455 68 E N 0.409 120.630 120.200 0.035 0.000 2.274 68 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 68 E C 1.947 178.604 176.600 0.096 0.000 0.996 68 E CA 1.232 57.677 56.400 0.075 0.000 0.840 68 E CB -0.236 29.516 29.700 0.087 0.000 0.772 68 E HN 0.545 nan 8.360 nan 0.000 0.491 69 A N -0.301 122.565 122.820 0.077 0.000 2.081 69 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 69 A C 2.231 179.892 177.584 0.128 0.000 1.158 69 A CA 0.635 52.749 52.037 0.127 0.000 0.724 69 A CB -0.170 18.888 19.000 0.097 0.000 0.826 69 A HN 0.175 nan 8.150 nan 0.000 0.463 70 V N 1.281 121.169 119.914 -0.043 0.000 2.295 70 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 70 V C 2.090 178.073 176.094 -0.187 0.000 1.049 70 V CA 2.149 64.259 62.300 -0.318 0.000 1.024 70 V CB -0.831 30.623 31.823 -0.614 0.000 0.648 70 V HN 0.553 nan 8.190 nan 0.000 0.447 71 N N -0.426 118.178 118.700 -0.159 0.000 2.443 71 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 71 N C 0.948 176.199 175.510 -0.433 0.000 1.037 71 N CA 1.149 54.047 53.050 -0.254 0.000 0.896 71 N CB -0.267 38.068 38.487 -0.253 0.000 0.959 71 N HN 0.683 nan 8.380 nan 0.000 0.442 72 H N -1.194 117.865 119.070 -0.019 0.000 2.637 72 H HA 0.320 4.876 4.556 -0.000 0.000 0.245 72 H C 1.058 176.389 175.328 0.006 0.000 1.190 72 H CA -0.291 55.753 56.048 -0.007 0.000 0.934 72 H CB 0.341 30.100 29.762 -0.005 0.000 1.950 72 H HN -0.019 nan 8.280 nan 0.000 0.614 73 I N 0.404 121.008 120.570 0.057 0.000 2.623 73 I HA -0.281 3.889 4.170 -0.000 0.000 0.261 73 I C 1.126 177.282 176.117 0.065 0.000 1.204 73 I CA 1.510 62.852 61.300 0.070 0.000 1.444 73 I CB 0.196 38.193 38.000 -0.006 0.000 1.094 73 I HN 0.444 nan 8.210 nan 0.000 0.451 74 D N 0.117 120.549 120.400 0.052 0.000 2.277 74 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 74 D C 0.303 176.630 176.300 0.044 0.000 0.962 74 D CA 0.956 54.980 54.000 0.041 0.000 0.865 74 D CB 0.112 40.931 40.800 0.033 0.000 0.939 74 D HN 0.365 nan 8.370 nan 0.000 0.510 75 D N -0.168 120.269 120.400 0.061 0.000 2.752 75 D HA 0.095 4.734 4.640 -0.000 0.000 0.242 75 D C 0.859 177.178 176.300 0.033 0.000 1.295 75 D CA -0.285 53.735 54.000 0.033 0.000 0.846 75 D CB -0.126 40.685 40.800 0.018 0.000 1.454 75 D HN -0.130 nan 8.370 nan 0.000 0.535 76 I N 1.064 121.650 120.570 0.028 0.000 2.315 76 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 76 I C 2.397 178.492 176.117 -0.036 0.000 1.117 76 I CA 1.226 62.531 61.300 0.009 0.000 1.404 76 I CB -0.080 37.915 38.000 -0.008 0.000 1.071 76 I HN 0.401 nan 8.210 nan 0.000 0.419 77 A N 1.071 123.863 122.820 -0.047 0.000 1.858 77 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 77 A C 2.449 179.999 177.584 -0.056 0.000 1.190 77 A CA 2.020 54.020 52.037 -0.061 0.000 0.617 77 A CB -1.483 17.483 19.000 -0.057 0.000 0.827 77 A HN 0.438 nan 8.150 nan 0.000 0.443 78 G N -0.580 108.191 108.800 -0.048 0.000 2.459 78 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 78 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 78 G C 1.673 176.525 174.900 -0.080 0.000 1.183 78 G CA 1.460 46.525 45.100 -0.058 0.000 0.776 78 G HN 0.939 nan 8.290 nan 0.000 0.552 79 A N -0.455 122.313 122.820 -0.087 0.000 2.216 79 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 79 A C 1.810 179.356 177.584 -0.064 0.000 1.160 79 A CA 0.667 52.633 52.037 -0.119 0.000 0.725 79 A CB -0.128 18.834 19.000 -0.064 0.000 0.784 79 A HN 0.369 nan 8.150 nan 0.000 0.472 80 L N -0.455 120.738 121.223 -0.051 0.000 3.229 80 L HA 0.062 4.401 4.340 -0.000 0.000 0.286 80 L C 1.811 178.659 176.870 -0.037 0.000 1.239 80 L CA 0.611 55.427 54.840 -0.039 0.000 1.035 80 L CB 0.370 42.396 42.059 -0.055 0.000 1.408 80 L HN 0.421 nan 8.230 nan 0.000 0.593 81 S N 0.150 115.825 115.700 -0.042 0.000 2.465 81 S HA -0.223 4.246 4.470 -0.000 0.000 0.241 81 S C 1.806 176.393 174.600 -0.023 0.000 1.000 81 S CA 1.421 59.597 58.200 -0.040 0.000 0.964 81 S CB -0.227 62.948 63.200 -0.042 0.000 0.763 81 S HN 0.605 nan 8.310 nan 0.000 0.512 82 K N 1.067 121.462 120.400 -0.008 0.000 2.314 82 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 82 K C 1.845 178.465 176.600 0.034 0.000 1.045 82 K CA 0.508 56.798 56.287 0.006 0.000 0.988 82 K CB -0.339 32.163 32.500 0.004 0.000 0.783 82 K HN 0.362 nan 8.250 nan 0.000 0.484 83 L N 1.013 122.272 121.223 0.060 0.000 2.209 83 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 83 L C 1.810 178.797 176.870 0.195 0.000 1.094 83 L CA 0.827 55.768 54.840 0.168 0.000 0.790 83 L CB -0.239 41.906 42.059 0.142 0.000 0.932 83 L HN 0.258 nan 8.230 nan 0.000 0.447 84 S N -0.196 115.528 115.700 0.040 0.000 2.402 84 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 84 S C 1.363 175.948 174.600 -0.026 0.000 1.021 84 S CA 1.182 59.368 58.200 -0.023 0.000 0.974 84 S CB -0.235 62.908 63.200 -0.095 0.000 0.800 84 S HN 0.484 nan 8.310 nan 0.000 0.484 85 D N 1.558 121.946 120.400 -0.020 0.000 2.149 85 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 85 D C 1.955 178.233 176.300 -0.037 0.000 0.972 85 D CA 0.416 54.390 54.000 -0.044 0.000 0.835 85 D CB -0.456 40.321 40.800 -0.038 0.000 0.966 85 D HN 0.253 nan 8.370 nan 0.000 0.476 86 L N 1.156 122.368 121.223 -0.018 0.000 1.989 86 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 86 L C 2.050 178.841 176.870 -0.132 0.000 1.071 86 L CA 2.028 56.813 54.840 -0.092 0.000 0.749 86 L CB -0.723 41.252 42.059 -0.141 0.000 0.890 86 L HN -0.018 nan 8.230 nan 0.000 0.431 87 H N -1.061 118.005 119.070 -0.006 0.000 2.436 87 H HA 0.177 4.733 4.556 -0.000 0.000 0.294 87 H C 2.018 177.326 175.328 -0.034 0.000 1.048 87 H CA 1.208 57.275 56.048 0.033 0.000 1.353 87 H CB -0.227 29.629 29.762 0.157 0.000 1.414 87 H HN 0.494 nan 8.280 nan 0.000 0.536 88 A N 0.032 122.773 122.820 -0.132 0.000 1.887 88 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 88 A C 2.080 179.487 177.584 -0.296 0.000 1.198 88 A CA 1.092 52.745 52.037 -0.639 0.000 0.628 88 A CB -0.061 18.470 19.000 -0.782 0.000 0.847 88 A HN 0.281 nan 8.150 nan 0.000 0.449 89 Q N -0.629 119.081 119.800 -0.151 0.000 2.200 89 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 89 Q C 2.159 178.169 176.000 0.016 0.000 0.953 89 Q CA 1.414 57.197 55.803 -0.032 0.000 0.851 89 Q CB -0.016 28.694 28.738 -0.047 0.000 0.938 89 Q HN 0.544 nan 8.270 nan 0.000 0.488 90 K N -0.132 120.263 120.400 -0.010 0.000 1.995 90 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 90 K C 1.823 178.427 176.600 0.007 0.000 1.041 90 K CA 0.948 57.228 56.287 -0.012 0.000 0.942 90 K CB -0.092 32.384 32.500 -0.041 0.000 0.731 90 K HN 0.213 nan 8.250 nan 0.000 0.439 91 L N 0.119 121.344 121.223 0.003 0.000 2.313 91 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 91 L C 0.583 177.552 176.870 0.165 0.000 1.119 91 L CA 0.180 55.045 54.840 0.042 0.000 0.809 91 L CB -0.113 41.930 42.059 -0.027 0.000 0.933 91 L HN 0.276 nan 8.230 nan 0.000 0.449 92 R N 0.150 120.777 120.500 0.212 0.000 3.264 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.251 92 R C -0.737 175.822 176.300 0.433 0.000 0.971 92 R CA 0.048 56.381 56.100 0.389 0.000 0.658 92 R CB -1.783 28.667 30.300 0.250 0.000 1.095 92 R HN 0.037 nan 8.270 nan 0.000 0.443 93 V N 0.997 121.152 119.914 0.402 0.000 2.614 93 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 93 V C 0.979 177.261 176.094 0.312 0.000 1.049 93 V CA -0.172 62.264 62.300 0.226 0.000 1.038 93 V CB 1.260 33.067 31.823 -0.026 0.000 0.980 93 V HN 0.270 nan 8.190 nan 0.000 0.481 94 D N 6.086 126.593 120.400 0.178 0.000 2.425 94 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 94 D C -1.524 174.845 176.300 0.114 0.000 1.147 94 D CA -1.747 52.313 54.000 0.099 0.000 0.879 94 D CB 1.812 42.665 40.800 0.090 0.000 1.179 94 D HN 0.225 nan 8.370 nan 0.000 0.456 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.493 178.832 177.300 0.065 0.000 1.146 95 P CA 1.075 64.309 63.100 0.223 0.000 0.813 95 P CB 0.029 31.781 31.700 0.088 0.000 0.778 96 V N -2.293 117.548 119.914 -0.121 0.000 2.594 96 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 96 V C 1.623 177.246 176.094 -0.785 0.000 1.069 96 V CA 2.146 64.222 62.300 -0.374 0.000 1.082 96 V CB -1.875 29.735 31.823 -0.356 0.000 0.680 96 V HN 0.041 nan 8.190 nan 0.000 0.469 97 N N 0.293 118.628 118.700 -0.608 0.000 2.309 97 N HA 0.007 4.747 4.740 -0.000 0.000 0.182 97 N C 1.451 176.614 175.510 -0.578 0.000 1.018 97 N CA 1.669 54.317 53.050 -0.670 0.000 0.876 97 N CB -0.385 37.820 38.487 -0.470 0.000 0.972 97 N HN 0.573 nan 8.380 nan 0.000 0.434 98 F N 1.363 121.131 119.950 -0.304 0.000 2.325 98 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 98 F C 1.875 177.570 175.800 -0.176 0.000 1.090 98 F CA 0.766 58.647 58.000 -0.197 0.000 1.392 98 F CB -0.034 38.867 39.000 -0.166 0.000 1.053 98 F HN -0.015 nan 8.300 nan 0.000 0.521 99 K N -0.729 119.603 120.400 -0.113 0.000 2.228 99 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 99 K C 1.723 178.327 176.600 0.006 0.000 1.051 99 K CA 0.955 57.205 56.287 -0.062 0.000 0.960 99 K CB -0.388 32.057 32.500 -0.092 0.000 0.743 99 K HN 0.159 nan 8.250 nan 0.000 0.458 100 F N 1.561 121.384 119.950 -0.212 0.000 2.113 100 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 100 F C 2.218 177.944 175.800 -0.123 0.000 1.103 100 F CA 0.339 58.074 58.000 -0.443 0.000 1.248 100 F CB -1.032 37.523 39.000 -0.741 0.000 0.999 100 F HN -0.037 nan 8.300 nan 0.000 0.475 101 L N 0.798 122.078 121.223 0.094 0.000 2.005 101 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 101 L C 2.416 179.378 176.870 0.152 0.000 1.072 101 L CA 2.287 57.173 54.840 0.076 0.000 0.744 101 L CB -1.725 40.315 42.059 -0.032 0.000 0.895 101 L HN 0.160 nan 8.230 nan 0.000 0.433 102 G N -1.554 107.345 108.800 0.166 0.000 2.476 102 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.218 102 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.218 102 G C 1.628 176.701 174.900 0.288 0.000 1.164 102 G CA 1.230 46.465 45.100 0.226 0.000 0.768 102 G HN 0.663 nan 8.290 nan 0.000 0.560 103 H N -0.241 118.939 119.070 0.184 0.000 2.353 103 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 103 H C 2.451 177.877 175.328 0.163 0.000 1.090 103 H CA 1.858 58.012 56.048 0.176 0.000 1.327 103 H CB -0.517 29.367 29.762 0.202 0.000 1.383 103 H HN 0.273 nan 8.280 nan 0.000 0.508 104 C N -0.071 119.307 119.300 0.129 0.000 2.432 104 C HA -0.054 4.406 4.460 -0.000 0.000 0.280 104 C C 2.585 177.611 174.990 0.058 0.000 1.353 104 C CA 0.705 59.757 59.018 0.057 0.000 1.766 104 C CB -1.507 26.320 27.740 0.145 0.000 1.924 104 C HN 0.632 nan 8.230 nan 0.000 0.509 105 F N 1.322 121.252 119.950 -0.034 0.000 2.163 105 F HA 0.004 4.530 4.527 -0.000 0.000 0.297 105 F C 2.083 177.824 175.800 -0.098 0.000 1.094 105 F CA 1.326 59.302 58.000 -0.039 0.000 1.290 105 F CB -0.561 38.460 39.000 0.036 0.000 1.017 105 F HN 0.090 nan 8.300 nan 0.000 0.483 106 L N -0.791 120.321 121.223 -0.185 0.000 2.083 106 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 106 L C 2.349 178.989 176.870 -0.384 0.000 1.083 106 L CA 0.958 55.603 54.840 -0.325 0.000 0.752 106 L CB -0.775 41.172 42.059 -0.188 0.000 0.899 106 L HN -0.006 nan 8.230 nan 0.000 0.433 107 V N -0.902 118.800 119.914 -0.353 0.000 2.427 107 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 107 V C 2.297 178.206 176.094 -0.307 0.000 1.051 107 V CA 1.289 63.395 62.300 -0.322 0.000 1.048 107 V CB 0.064 31.696 31.823 -0.318 0.000 0.666 107 V HN 0.201 nan 8.190 nan 0.000 0.456 108 V N 0.043 119.757 119.914 -0.333 0.000 2.407 108 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 108 V C 2.518 178.334 176.094 -0.462 0.000 1.041 108 V CA 1.804 63.905 62.300 -0.331 0.000 1.040 108 V CB 0.169 31.823 31.823 -0.281 0.000 0.671 108 V HN 0.527 nan 8.190 nan 0.000 0.455 109 V N 0.006 119.551 119.914 -0.615 0.000 2.626 109 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 109 V C 2.265 178.147 176.094 -0.354 0.000 1.067 109 V CA 2.064 64.051 62.300 -0.523 0.000 1.081 109 V CB -0.499 30.989 31.823 -0.557 0.000 0.686 109 V HN 0.377 nan 8.190 nan 0.000 0.468 110 A N 0.102 122.723 122.820 -0.332 0.000 1.970 110 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 110 A C 2.166 179.587 177.584 -0.271 0.000 1.170 110 A CA 1.513 53.396 52.037 -0.256 0.000 0.645 110 A CB -0.487 18.372 19.000 -0.235 0.000 0.816 110 A HN 0.561 nan 8.150 nan 0.000 0.447 111 I N -1.148 119.215 120.570 -0.345 0.000 2.315 111 I HA -0.184 3.985 4.170 -0.000 0.000 0.248 111 I C 2.266 178.054 176.117 -0.549 0.000 1.117 111 I CA 1.136 62.179 61.300 -0.428 0.000 1.404 111 I CB -0.312 37.363 38.000 -0.543 0.000 1.071 111 I HN 0.432 nan 8.210 nan 0.000 0.419 112 H N -1.124 117.678 119.070 -0.446 0.000 2.476 112 H HA 0.174 4.729 4.556 -0.000 0.000 0.292 112 H C 0.309 175.152 175.328 -0.808 0.000 1.019 112 H CA 0.741 56.415 56.048 -0.623 0.000 1.330 112 H CB 0.557 29.794 29.762 -0.876 0.000 1.451 112 H HN 0.296 nan 8.280 nan 0.000 0.535 113 H N 0.659 119.667 119.070 -0.103 0.000 2.379 113 H HA 0.151 4.707 4.556 -0.000 0.000 0.229 113 H C -1.787 173.473 175.328 -0.113 0.000 1.423 113 H CA -1.836 54.156 56.048 -0.093 0.000 1.375 113 H CB 1.221 30.916 29.762 -0.111 0.000 1.592 113 H HN 0.237 nan 8.280 nan 0.000 0.507 114 P HA -0.199 nan 4.420 nan 0.000 0.215 114 P C 1.715 178.997 177.300 -0.030 0.000 1.157 114 P CA 1.650 64.713 63.100 -0.063 0.000 0.874 114 P CB 0.229 31.884 31.700 -0.075 0.000 0.790 115 S N -0.496 115.201 115.700 -0.006 0.000 2.453 115 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 115 S C 2.131 176.733 174.600 0.003 0.000 1.005 115 S CA 0.879 59.079 58.200 0.001 0.000 0.949 115 S CB -1.154 62.050 63.200 0.007 0.000 0.774 115 S HN 0.159 nan 8.310 nan 0.000 0.510 116 A N 0.999 123.824 122.820 0.008 0.000 1.970 116 A HA 0.336 4.655 4.320 -0.000 0.000 0.216 116 A C 1.393 178.968 177.584 -0.015 0.000 1.170 116 A CA 0.493 52.524 52.037 -0.010 0.000 0.645 116 A CB -0.502 18.481 19.000 -0.028 0.000 0.816 116 A HN 0.514 nan 8.150 nan 0.000 0.447 117 L N 2.646 123.853 121.223 -0.027 0.000 2.437 117 L HA 0.193 4.533 4.340 -0.000 0.000 0.243 117 L C 0.933 177.800 176.870 -0.004 0.000 1.346 117 L CA 0.210 55.024 54.840 -0.043 0.000 1.233 117 L CB -0.946 41.045 42.059 -0.112 0.000 1.436 117 L HN 0.437 nan 8.230 nan 0.000 0.416 118 T N -1.991 112.578 114.554 0.025 0.000 2.771 118 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 118 T C 1.426 176.180 174.700 0.091 0.000 1.005 118 T CA -0.115 62.011 62.100 0.044 0.000 0.944 118 T CB 0.985 69.871 68.868 0.031 0.000 1.147 118 T HN 0.328 nan 8.240 nan 0.000 0.534 119 A N 0.111 122.980 122.820 0.082 0.000 1.969 119 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 119 A C 2.215 179.848 177.584 0.083 0.000 1.169 119 A CA 1.234 53.329 52.037 0.097 0.000 0.635 119 A CB -0.846 18.184 19.000 0.049 0.000 0.810 119 A HN 0.936 nan 8.150 nan 0.000 0.445 120 E N -0.195 120.042 120.200 0.062 0.000 2.158 120 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 120 E C 1.770 178.416 176.600 0.076 0.000 0.982 120 E CA 1.029 57.461 56.400 0.053 0.000 0.823 120 E CB -0.328 29.393 29.700 0.035 0.000 0.766 120 E HN 0.365 nan 8.360 nan 0.000 0.468 121 V N 1.565 121.530 119.914 0.084 0.000 2.427 121 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 121 V C 2.344 178.524 176.094 0.144 0.000 1.051 121 V CA 2.044 64.396 62.300 0.086 0.000 1.048 121 V CB -0.723 31.130 31.823 0.051 0.000 0.666 121 V HN 0.395 nan 8.190 nan 0.000 0.456 122 H N 0.519 119.609 119.070 0.034 0.000 2.265 122 H HA -0.241 4.314 4.556 -0.000 0.000 0.295 122 H C 2.236 177.602 175.328 0.064 0.000 1.084 122 H CA 1.706 57.779 56.048 0.042 0.000 1.261 122 H CB 0.037 29.816 29.762 0.029 0.000 1.360 122 H HN 0.417 nan 8.280 nan 0.000 0.487 123 A N -0.297 122.621 122.820 0.164 0.000 2.019 123 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 123 A C 2.485 180.143 177.584 0.124 0.000 1.164 123 A CA 1.677 53.763 52.037 0.082 0.000 0.644 123 A CB -0.399 18.611 19.000 0.018 0.000 0.805 123 A HN 0.492 nan 8.150 nan 0.000 0.449 124 S N -0.558 115.222 115.700 0.135 0.000 2.406 124 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 124 S C 1.792 176.511 174.600 0.199 0.000 1.030 124 S CA 0.651 58.930 58.200 0.132 0.000 0.958 124 S CB -0.297 62.959 63.200 0.093 0.000 0.811 124 S HN 0.511 nan 8.310 nan 0.000 0.489 125 L N 1.763 123.121 121.223 0.225 0.000 2.046 125 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 125 L C 2.532 179.612 176.870 0.349 0.000 1.077 125 L CA 1.569 56.599 54.840 0.316 0.000 0.747 125 L CB -0.453 41.761 42.059 0.259 0.000 0.896 125 L HN 0.426 nan 8.230 nan 0.000 0.432 126 D N 0.221 120.796 120.400 0.291 0.000 2.117 126 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 126 D C 1.912 178.326 176.300 0.189 0.000 0.987 126 D CA 1.330 55.478 54.000 0.246 0.000 0.829 126 D CB 0.217 41.150 40.800 0.222 0.000 0.961 126 D HN 0.319 nan 8.370 nan 0.000 0.460 127 K N -0.430 120.075 120.400 0.174 0.000 2.148 127 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 127 K C 2.077 178.774 176.600 0.162 0.000 1.050 127 K CA 0.641 57.007 56.287 0.131 0.000 0.942 127 K CB -0.283 32.283 32.500 0.110 0.000 0.724 127 K HN 0.156 nan 8.250 nan 0.000 0.446 128 F N 1.902 121.896 119.950 0.073 0.000 2.102 128 F HA -0.133 4.394 4.527 0.000 0.000 0.298 128 F C 1.666 177.496 175.800 0.049 0.000 1.105 128 F CA 1.296 59.328 58.000 0.054 0.000 1.239 128 F CB -0.281 38.764 39.000 0.074 0.000 0.991 128 F HN -0.147 nan 8.300 nan 0.000 0.474 129 L N -0.646 120.576 121.223 -0.002 0.000 2.079 129 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 129 L C 2.567 179.359 176.870 -0.130 0.000 1.081 129 L CA 1.295 56.082 54.840 -0.089 0.000 0.752 129 L CB -1.010 41.133 42.059 0.140 0.000 0.896 129 L HN 0.284 nan 8.230 nan 0.000 0.433 130 C N -0.649 118.619 119.300 -0.052 0.000 2.446 130 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 130 C C 3.034 177.942 174.990 -0.136 0.000 1.366 130 C CA 0.548 59.528 59.018 -0.064 0.000 1.763 130 C CB -0.985 26.750 27.740 -0.008 0.000 1.929 130 C HN 0.596 nan 8.230 nan 0.000 0.509 131 A N 0.159 122.878 122.820 -0.169 0.000 1.930 131 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 131 A C 2.228 179.644 177.584 -0.280 0.000 1.176 131 A CA 1.420 53.349 52.037 -0.179 0.000 0.632 131 A CB -0.537 18.397 19.000 -0.109 0.000 0.819 131 A HN 0.330 nan 8.150 nan 0.000 0.445 132 V N 0.091 119.756 119.914 -0.416 0.000 2.427 132 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 132 V C 2.805 178.657 176.094 -0.403 0.000 1.051 132 V CA 1.825 63.872 62.300 -0.421 0.000 1.048 132 V CB -1.362 30.132 31.823 -0.547 0.000 0.666 132 V HN 0.590 nan 8.190 nan 0.000 0.456 133 G N -0.517 108.048 108.800 -0.391 0.000 2.440 133 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 133 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 133 G C 1.717 176.211 174.900 -0.676 0.000 1.154 133 G CA 1.658 46.396 45.100 -0.603 0.000 0.767 133 G HN 0.455 nan 8.290 nan 0.000 0.552 134 T N 0.314 114.633 114.554 -0.392 0.000 2.777 134 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 134 T C 2.545 177.080 174.700 -0.276 0.000 1.040 134 T CA 1.108 63.040 62.100 -0.280 0.000 1.141 134 T CB -0.195 68.570 68.868 -0.172 0.000 0.868 134 T HN 0.045 nan 8.240 nan 0.000 0.444 135 V N 1.713 121.461 119.914 -0.276 0.000 2.307 135 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 135 V C 2.335 178.261 176.094 -0.279 0.000 1.045 135 V CA 1.360 63.522 62.300 -0.230 0.000 1.024 135 V CB -0.528 31.183 31.823 -0.187 0.000 0.651 135 V HN 0.474 nan 8.190 nan 0.000 0.449 136 L N 0.714 121.698 121.223 -0.398 0.000 2.549 136 L HA -0.084 4.256 4.340 -0.000 0.000 0.230 136 L C 2.043 178.647 176.870 -0.443 0.000 1.162 136 L CA 1.741 56.329 54.840 -0.420 0.000 0.834 136 L CB -0.956 40.751 42.059 -0.587 0.000 0.947 136 L HN 0.625 nan 8.230 nan 0.000 0.452 137 T N -5.876 108.406 114.554 -0.454 0.000 3.043 137 T HA 0.277 4.627 4.350 -0.000 0.000 0.272 137 T C 1.746 176.285 174.700 -0.268 0.000 0.990 137 T CA 0.399 62.300 62.100 -0.331 0.000 0.897 137 T CB 0.533 69.319 68.868 -0.137 0.000 1.111 137 T HN 0.130 nan 8.240 nan 0.000 0.529 138 A N 2.168 124.851 122.820 -0.227 0.000 1.948 138 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 138 A C 1.713 179.218 177.584 -0.132 0.000 1.177 138 A CA 1.288 53.238 52.037 -0.145 0.000 0.636 138 A CB -0.604 18.322 19.000 -0.123 0.000 0.815 138 A HN 0.381 nan 8.150 nan 0.000 0.449 139 K N -0.581 119.694 120.400 -0.208 0.000 3.277 139 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 139 K C -0.310 176.228 176.600 -0.104 0.000 1.182 139 K CA 0.207 56.406 56.287 -0.147 0.000 1.219 139 K CB -0.360 32.047 32.500 -0.156 0.000 1.373 139 K HN 0.608 nan 8.250 nan 0.000 0.392 140 Y N -1.723 118.565 120.300 -0.019 0.000 2.619 140 Y HA 0.312 4.862 4.550 0.000 0.000 0.273 140 Y C 0.704 176.593 175.900 -0.019 0.000 1.175 140 Y CA -0.396 57.696 58.100 -0.013 0.000 1.157 140 Y CB 0.440 38.893 38.460 -0.012 0.000 1.329 140 Y HN -0.071 nan 8.280 nan 0.000 0.503 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.135 56.100 0.059 0.000 0.921 141 R CB 0.000 30.319 30.300 0.032 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535