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 3mju_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL 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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.221 124.458 121.223 0.023 0.000 2.281 2 L HA 0.654 4.994 4.340 0.001 0.000 0.285 2 L C 0.938 177.817 176.870 0.015 0.000 1.074 2 L CA 0.278 55.135 54.840 0.028 0.000 0.817 2 L CB 1.349 43.431 42.059 0.038 0.000 1.168 2 L HN 1.105 nan 8.230 nan 0.000 0.434 3 S N 2.696 118.405 115.700 0.014 0.000 2.707 3 S HA 0.510 4.980 4.470 0.001 0.000 0.276 3 S C 1.238 175.839 174.600 0.003 0.000 1.179 3 S CA 0.016 58.220 58.200 0.007 0.000 0.992 3 S CB 1.778 64.982 63.200 0.007 0.000 1.030 3 S HN 0.669 nan 8.310 nan 0.000 0.554 4 A N 2.097 124.915 122.820 -0.002 0.000 1.870 4 A HA -0.223 4.098 4.320 0.001 0.000 0.219 4 A C 2.066 179.647 177.584 -0.006 0.000 1.224 4 A CA 2.481 54.514 52.037 -0.007 0.000 0.650 4 A CB -1.894 17.101 19.000 -0.008 0.000 0.836 4 A HN 0.875 nan 8.150 nan 0.000 0.454 5 N N 0.096 118.796 118.700 -0.000 0.000 2.205 5 N HA -0.124 4.617 4.740 0.001 0.000 0.186 5 N C 1.333 176.848 175.510 0.007 0.000 1.015 5 N CA 1.374 54.426 53.050 0.003 0.000 0.862 5 N CB -0.449 38.043 38.487 0.007 0.000 0.986 5 N HN 0.493 nan 8.380 nan 0.000 0.429 6 D N 0.772 121.180 120.400 0.012 0.000 2.088 6 D HA -0.116 4.525 4.640 0.001 0.000 0.191 6 D C 1.657 177.957 176.300 0.000 0.000 0.992 6 D CA 1.182 55.195 54.000 0.021 0.000 0.831 6 D CB -0.134 40.686 40.800 0.033 0.000 0.973 6 D HN 0.288 nan 8.370 nan 0.000 0.447 7 K N 0.296 120.691 120.400 -0.009 0.000 2.218 7 K HA -0.099 4.222 4.320 0.001 0.000 0.205 7 K C 2.132 178.701 176.600 -0.051 0.000 1.046 7 K CA 1.116 57.381 56.287 -0.037 0.000 0.933 7 K CB -0.104 32.378 32.500 -0.030 0.000 0.728 7 K HN -0.045 nan 8.250 nan 0.000 0.454 8 S N 0.413 116.095 115.700 -0.030 0.000 2.456 8 S HA 0.008 4.479 4.470 0.001 0.000 0.224 8 S C 1.526 176.113 174.600 -0.020 0.000 1.035 8 S CA 0.263 58.446 58.200 -0.028 0.000 0.940 8 S CB -0.018 63.171 63.200 -0.018 0.000 0.799 8 S HN 0.224 nan 8.310 nan 0.000 0.508 9 N N 1.748 120.442 118.700 -0.010 0.000 2.188 9 N HA -0.026 4.715 4.740 0.001 0.000 0.184 9 N C 1.595 177.101 175.510 -0.005 0.000 1.018 9 N CA 1.284 54.334 53.050 -0.000 0.000 0.858 9 N CB -0.696 37.801 38.487 0.016 0.000 0.989 9 N HN 0.299 nan 8.380 nan 0.000 0.426 10 V N 0.718 120.612 119.914 -0.033 0.000 3.078 10 V HA -0.106 4.014 4.120 0.001 0.000 0.265 10 V C 2.016 178.072 176.094 -0.062 0.000 1.122 10 V CA 1.220 63.469 62.300 -0.085 0.000 1.141 10 V CB -0.443 31.225 31.823 -0.258 0.000 0.735 10 V HN 0.230 nan 8.190 nan 0.000 0.498 11 K N 0.401 120.771 120.400 -0.050 0.000 2.056 11 K HA 0.165 4.485 4.320 0.001 0.000 0.205 11 K C 2.418 179.029 176.600 0.019 0.000 1.035 11 K CA 1.067 57.340 56.287 -0.023 0.000 0.955 11 K CB -0.545 31.927 32.500 -0.046 0.000 0.769 11 K HN 0.312 nan 8.250 nan 0.000 0.447 12 A N 1.101 123.919 122.820 -0.004 0.000 1.900 12 A HA -0.301 4.019 4.320 0.001 0.000 0.225 12 A C 2.276 179.843 177.584 -0.029 0.000 1.414 12 A CA 2.616 54.646 52.037 -0.011 0.000 0.702 12 A CB -1.442 17.552 19.000 -0.010 0.000 0.845 12 A HN 0.236 nan 8.150 nan 0.000 0.478 13 V N -1.654 118.240 119.914 -0.033 0.000 2.287 13 V HA -0.223 3.898 4.120 0.001 0.000 0.248 13 V C 2.207 178.176 176.094 -0.209 0.000 1.053 13 V CA 2.538 64.764 62.300 -0.123 0.000 1.027 13 V CB -0.573 31.180 31.823 -0.117 0.000 0.646 13 V HN 0.534 nan 8.190 nan 0.000 0.447 14 F N 0.254 120.120 119.950 -0.141 0.000 2.699 14 F HA 0.170 4.697 4.527 0.000 0.000 0.298 14 F C 2.161 177.893 175.800 -0.112 0.000 1.154 14 F CA 0.914 58.838 58.000 -0.126 0.000 1.457 14 F CB -0.375 38.540 39.000 -0.141 0.000 1.106 14 F HN 0.253 nan 8.300 nan 0.000 0.585 15 A N -0.946 121.885 122.820 0.019 0.000 2.072 15 A HA -0.017 4.304 4.320 0.001 0.000 0.216 15 A C 2.280 179.821 177.584 -0.073 0.000 1.156 15 A CA 0.756 52.785 52.037 -0.013 0.000 0.701 15 A CB -0.104 18.890 19.000 -0.010 0.000 0.816 15 A HN 0.048 nan 8.150 nan 0.000 0.458 16 K N 0.011 120.315 120.400 -0.160 0.000 2.099 16 K HA 0.081 4.402 4.320 0.001 0.000 0.203 16 K C 1.647 177.997 176.600 -0.415 0.000 1.047 16 K CA 1.254 57.392 56.287 -0.249 0.000 0.963 16 K CB -0.365 31.960 32.500 -0.292 0.000 0.759 16 K HN 0.680 nan 8.250 nan 0.000 0.451 17 I N -1.193 119.037 120.570 -0.566 0.000 3.528 17 I HA 0.066 4.237 4.170 0.001 0.000 0.298 17 I C 1.472 177.452 176.117 -0.228 0.000 1.281 17 I CA 0.542 61.488 61.300 -0.589 0.000 1.269 17 I CB -0.402 37.195 38.000 -0.672 0.000 1.013 17 I HN -0.063 nan 8.210 nan 0.000 0.512 18 G N 1.392 110.116 108.800 -0.127 0.000 2.422 18 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 18 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 18 G C 1.536 176.434 174.900 -0.003 0.000 1.146 18 G CA 0.652 45.743 45.100 -0.014 0.000 0.769 18 G HN 0.542 nan 8.290 nan 0.000 0.547 19 G N 0.128 108.917 108.800 -0.019 0.000 2.599 19 G HA2 -0.089 3.872 3.960 0.001 0.000 0.219 19 G HA3 -0.089 3.872 3.960 0.001 0.000 0.219 19 G C 0.758 175.677 174.900 0.033 0.000 1.193 19 G CA 1.034 46.147 45.100 0.021 0.000 0.778 19 G HN 0.535 nan 8.290 nan 0.000 0.589 20 Q N -1.318 118.504 119.800 0.037 0.000 2.340 20 Q HA 0.757 5.098 4.340 0.001 0.000 0.268 20 Q C 0.357 176.395 176.000 0.063 0.000 1.031 20 Q CA 0.091 55.923 55.803 0.049 0.000 0.804 20 Q CB 2.284 31.054 28.738 0.053 0.000 1.286 20 Q HN 0.207 nan 8.270 nan 0.000 0.448 21 A N 1.324 124.187 122.820 0.071 0.000 1.773 21 A HA 0.364 4.685 4.320 0.001 0.000 0.210 21 A C 1.420 179.059 177.584 0.093 0.000 1.775 21 A CA 0.487 52.585 52.037 0.101 0.000 1.157 21 A CB -0.375 18.686 19.000 0.103 0.000 1.119 21 A HN 0.757 nan 8.150 nan 0.000 0.501 22 G N -0.218 108.624 108.800 0.069 0.000 2.956 22 G HA2 0.144 4.104 3.960 0.001 0.000 0.207 22 G HA3 0.144 4.104 3.960 0.001 0.000 0.207 22 G C 0.679 175.609 174.900 0.051 0.000 1.162 22 G CA 1.366 46.503 45.100 0.061 0.000 0.796 22 G HN 0.441 nan 8.290 nan 0.000 0.527 23 D N -1.209 119.220 120.400 0.047 0.000 2.473 23 D HA 0.087 4.728 4.640 0.001 0.000 0.230 23 D C 1.797 178.124 176.300 0.045 0.000 1.097 23 D CA -0.087 53.928 54.000 0.024 0.000 0.861 23 D CB 0.381 41.177 40.800 -0.006 0.000 1.114 23 D HN 0.113 nan 8.370 nan 0.000 0.500 24 L N -0.550 120.719 121.223 0.076 0.000 2.586 24 L HA 0.482 4.823 4.340 0.001 0.000 0.204 24 L C 2.132 179.059 176.870 0.096 0.000 1.053 24 L CA 1.274 56.170 54.840 0.092 0.000 0.856 24 L CB -0.554 41.559 42.059 0.090 0.000 1.192 24 L HN 0.085 nan 8.230 nan 0.000 0.484 25 G N -0.660 108.250 108.800 0.183 0.000 2.448 25 G HA2 -0.178 3.783 3.960 0.001 0.000 0.219 25 G HA3 -0.178 3.783 3.960 0.001 0.000 0.219 25 G C 1.393 176.384 174.900 0.152 0.000 1.127 25 G CA 0.671 45.927 45.100 0.260 0.000 0.766 25 G HN 0.528 nan 8.290 nan 0.000 0.552 26 G N -0.176 108.689 108.800 0.109 0.000 2.511 26 G HA2 -0.024 3.937 3.960 0.001 0.000 0.217 26 G HA3 -0.024 3.937 3.960 0.001 0.000 0.217 26 G C 1.436 176.382 174.900 0.077 0.000 1.133 26 G CA 0.774 45.926 45.100 0.088 0.000 0.792 26 G HN 0.506 nan 8.290 nan 0.000 0.539 27 E N 0.045 120.287 120.200 0.071 0.000 2.385 27 E HA 0.189 4.540 4.350 0.001 0.000 0.194 27 E C 2.499 179.116 176.600 0.027 0.000 1.013 27 E CA 0.373 56.805 56.400 0.053 0.000 0.866 27 E CB 0.085 29.834 29.700 0.080 0.000 0.832 27 E HN 0.356 nan 8.360 nan 0.000 0.500 28 A N 0.443 123.285 122.820 0.036 0.000 2.169 28 A HA 0.034 4.355 4.320 0.001 0.000 0.212 28 A C 1.839 179.436 177.584 0.021 0.000 1.153 28 A CA 0.316 52.375 52.037 0.038 0.000 0.756 28 A CB -0.055 19.008 19.000 0.104 0.000 0.813 28 A HN 0.188 nan 8.150 nan 0.000 0.471 29 L N -1.473 119.759 121.223 0.015 0.000 2.357 29 L HA 0.051 4.391 4.340 0.001 0.000 0.211 29 L C 2.185 179.051 176.870 -0.007 0.000 1.075 29 L CA 0.398 55.198 54.840 -0.067 0.000 0.830 29 L CB -0.598 41.472 42.059 0.018 0.000 0.996 29 L HN 0.303 nan 8.230 nan 0.000 0.467 30 E N 1.099 121.346 120.200 0.079 0.000 2.153 30 E HA -0.179 4.172 4.350 0.001 0.000 0.194 30 E C 2.198 178.814 176.600 0.026 0.000 0.988 30 E CA 1.031 57.471 56.400 0.067 0.000 0.811 30 E CB 0.019 29.716 29.700 -0.005 0.000 0.746 30 E HN 0.468 nan 8.360 nan 0.000 0.466 31 R N 0.045 120.553 120.500 0.014 0.000 2.148 31 R HA -0.062 4.279 4.340 0.001 0.000 0.223 31 R C 2.315 178.651 176.300 0.061 0.000 1.088 31 R CA 0.415 56.532 56.100 0.029 0.000 0.985 31 R CB -0.158 30.161 30.300 0.032 0.000 0.880 31 R HN 0.069 nan 8.270 nan 0.000 0.451 32 L N -0.235 120.980 121.223 -0.014 0.000 2.049 32 L HA 0.009 4.349 4.340 0.001 0.000 0.203 32 L C 1.703 178.548 176.870 -0.041 0.000 1.074 32 L CA 1.604 56.412 54.840 -0.053 0.000 0.749 32 L CB -0.303 41.561 42.059 -0.325 0.000 0.907 32 L HN -0.070 nan 8.230 nan 0.000 0.439 33 F N -0.676 119.321 119.950 0.078 0.000 2.293 33 F HA -0.111 4.417 4.527 0.002 0.000 0.300 33 F C 2.315 178.140 175.800 0.042 0.000 1.086 33 F CA 1.109 59.142 58.000 0.055 0.000 1.375 33 F CB -0.668 38.327 39.000 -0.008 0.000 1.045 33 F HN 0.029 nan 8.300 nan 0.000 0.516 34 I N -0.768 119.899 120.570 0.163 0.000 2.277 34 I HA -0.213 3.958 4.170 0.001 0.000 0.243 34 I C 2.153 178.272 176.117 0.004 0.000 1.094 34 I CA 1.467 62.814 61.300 0.077 0.000 1.393 34 I CB -0.570 37.448 38.000 0.030 0.000 1.078 34 I HN 0.049 nan 8.210 nan 0.000 0.417 35 T N -0.630 113.888 114.554 -0.059 0.000 2.942 35 T HA -0.081 4.270 4.350 0.001 0.000 0.265 35 T C -0.087 174.252 174.700 -0.600 0.000 1.062 35 T CA 1.056 62.951 62.100 -0.341 0.000 1.139 35 T CB -0.177 68.423 68.868 -0.446 0.000 0.883 35 T HN 0.153 nan 8.240 nan 0.000 0.468 36 Y N 1.047 121.366 120.300 0.031 0.000 2.787 36 Y HA 0.322 4.872 4.550 0.001 0.000 0.352 36 Y C -2.023 173.928 175.900 0.086 0.000 1.027 36 Y CA -3.017 55.106 58.100 0.037 0.000 1.219 36 Y CB 1.117 39.584 38.460 0.012 0.000 1.110 36 Y HN -0.024 nan 8.280 nan 0.000 0.614 37 P HA -0.312 nan 4.420 nan 0.000 0.214 37 P C 1.593 179.017 177.300 0.208 0.000 1.163 37 P CA 1.954 65.166 63.100 0.188 0.000 0.889 37 P CB 0.308 32.073 31.700 0.108 0.000 0.790 38 Q N 0.709 120.601 119.800 0.152 0.000 2.188 38 Q HA -0.280 4.061 4.340 0.001 0.000 0.217 38 Q C 1.626 177.687 176.000 0.102 0.000 1.018 38 Q CA 3.421 59.285 55.803 0.102 0.000 0.910 38 Q CB -2.607 26.187 28.738 0.094 0.000 0.979 38 Q HN 0.381 nan 8.270 nan 0.000 0.413 39 T N -1.952 112.728 114.554 0.210 0.000 3.051 39 T HA 0.010 4.361 4.350 0.001 0.000 0.269 39 T C 1.562 176.599 174.700 0.561 0.000 1.127 39 T CA 1.078 63.369 62.100 0.317 0.000 1.107 39 T CB -0.093 68.914 68.868 0.232 0.000 0.898 39 T HN 0.382 nan 8.240 nan 0.000 0.517 40 K N 1.262 121.977 120.400 0.526 0.000 2.442 40 K HA -0.074 4.247 4.320 0.001 0.000 0.198 40 K C 2.532 179.247 176.600 0.192 0.000 1.044 40 K CA 1.468 57.974 56.287 0.364 0.000 0.948 40 K CB -0.355 32.230 32.500 0.142 0.000 0.762 40 K HN 0.713 nan 8.250 nan 0.000 0.472 41 T N -2.085 112.490 114.554 0.036 0.000 2.962 41 T HA -0.137 4.214 4.350 0.001 0.000 0.270 41 T C 1.529 176.136 174.700 -0.154 0.000 1.088 41 T CA 0.797 62.819 62.100 -0.129 0.000 1.127 41 T CB -0.273 68.411 68.868 -0.308 0.000 0.883 41 T HN 0.141 nan 8.240 nan 0.000 0.493 42 Y N 0.384 120.729 120.300 0.075 0.000 2.561 42 Y HA 0.366 4.917 4.550 0.001 0.000 0.291 42 Y C 0.473 176.132 175.900 -0.401 0.000 1.141 42 Y CA -0.770 57.231 58.100 -0.166 0.000 1.303 42 Y CB -0.236 38.069 38.460 -0.259 0.000 1.015 42 Y HN 0.267 nan 8.280 nan 0.000 0.547 43 F N 0.621 120.588 119.950 0.028 0.000 2.542 43 F HA 0.357 4.884 4.527 0.001 0.000 0.323 43 F C -1.814 173.949 175.800 -0.062 0.000 1.411 43 F CA -2.414 55.434 58.000 -0.254 0.000 1.124 43 F CB 0.677 39.309 39.000 -0.614 0.000 1.331 43 F HN -0.127 nan 8.300 nan 0.000 0.560 44 P HA -0.170 nan 4.420 nan 0.000 0.222 44 P C 1.339 178.801 177.300 0.271 0.000 1.153 44 P CA 1.474 64.701 63.100 0.212 0.000 0.798 44 P CB -0.107 31.689 31.700 0.160 0.000 0.796 45 H N -2.299 116.882 119.070 0.186 0.000 2.546 45 H HA 0.111 4.668 4.556 0.001 0.000 0.277 45 H C 0.365 175.885 175.328 0.320 0.000 1.004 45 H CA -0.194 55.987 56.048 0.222 0.000 1.231 45 H CB -1.142 28.748 29.762 0.213 0.000 1.382 45 H HN 0.057 nan 8.280 nan 0.000 0.580 46 F N 1.920 121.771 119.950 -0.166 0.000 2.399 46 F HA 0.257 4.785 4.527 0.001 0.000 0.328 46 F C 0.444 176.175 175.800 -0.114 0.000 1.084 46 F CA -1.456 56.450 58.000 -0.157 0.000 1.053 46 F CB 1.214 40.095 39.000 -0.199 0.000 1.209 46 F HN -0.031 nan 8.300 nan 0.000 0.502 47 D N 1.947 122.331 120.400 -0.027 0.000 2.225 47 D HA 0.253 4.894 4.640 0.001 0.000 0.248 47 D C 0.064 176.321 176.300 -0.071 0.000 1.096 47 D CA -0.134 53.840 54.000 -0.044 0.000 0.863 47 D CB 0.894 41.658 40.800 -0.060 0.000 1.156 47 D HN 0.212 nan 8.370 nan 0.000 0.450 48 L N 2.363 123.524 121.223 -0.104 0.000 2.731 48 L HA 0.154 4.495 4.340 0.001 0.000 0.240 48 L C 0.990 177.829 176.870 -0.052 0.000 1.120 48 L CA 0.012 54.741 54.840 -0.186 0.000 0.913 48 L CB -1.278 40.534 42.059 -0.412 0.000 1.213 48 L HN 0.433 nan 8.230 nan 0.000 0.515 49 S N 0.675 116.384 115.700 0.014 0.000 2.673 49 S HA -0.100 4.371 4.470 0.001 0.000 0.308 49 S C 0.274 174.964 174.600 0.150 0.000 1.246 49 S CA -0.233 58.032 58.200 0.108 0.000 1.077 49 S CB -0.396 62.837 63.200 0.056 0.000 0.814 49 S HN 0.409 nan 8.310 nan 0.000 0.503 50 H N 3.859 122.933 119.070 0.005 0.000 3.158 50 H HA 0.124 4.681 4.556 0.001 0.000 0.227 50 H C 1.617 176.952 175.328 0.012 0.000 0.748 50 H CA 1.599 57.657 56.048 0.017 0.000 1.427 50 H CB -0.813 28.959 29.762 0.017 0.000 1.434 50 H HN 1.046 nan 8.280 nan 0.000 0.474 51 G N 1.586 110.433 108.800 0.078 0.000 2.284 51 G HA2 -0.279 3.681 3.960 0.001 0.000 0.201 51 G HA3 -0.279 3.681 3.960 0.001 0.000 0.201 51 G C 0.600 175.517 174.900 0.028 0.000 0.998 51 G CA -0.009 45.122 45.100 0.053 0.000 0.651 51 G HN 0.922 nan 8.290 nan 0.000 0.489 52 S N 0.530 116.240 115.700 0.017 0.000 2.572 52 S HA 0.512 4.983 4.470 0.001 0.000 0.267 52 S C 1.665 176.254 174.600 -0.019 0.000 1.361 52 S CA 0.793 58.987 58.200 -0.010 0.000 1.009 52 S CB 1.512 64.692 63.200 -0.033 0.000 0.888 52 S HN 1.767 nan 8.310 nan 0.000 0.553 53 A N 0.341 123.136 122.820 -0.041 0.000 2.235 53 A HA 0.068 4.389 4.320 0.001 0.000 0.208 53 A C 2.067 179.609 177.584 -0.069 0.000 1.172 53 A CA 0.688 52.701 52.037 -0.040 0.000 0.786 53 A CB -0.606 18.368 19.000 -0.042 0.000 0.804 53 A HN 0.871 nan 8.150 nan 0.000 0.479 54 Q N -0.815 118.912 119.800 -0.121 0.000 2.178 54 Q HA 0.214 4.554 4.340 0.001 0.000 0.195 54 Q C 1.710 177.733 176.000 0.038 0.000 0.960 54 Q CA 0.800 56.466 55.803 -0.229 0.000 0.843 54 Q CB -0.056 28.286 28.738 -0.660 0.000 0.927 54 Q HN 0.671 nan 8.270 nan 0.000 0.487 55 I N 0.839 121.461 120.570 0.086 0.000 2.394 55 I HA -0.238 3.932 4.170 0.001 0.000 0.251 55 I C 2.201 178.394 176.117 0.127 0.000 1.136 55 I CA 0.906 62.308 61.300 0.171 0.000 1.425 55 I CB -0.126 37.961 38.000 0.145 0.000 1.079 55 I HN 0.144 nan 8.210 nan 0.000 0.425 56 K N 0.763 121.209 120.400 0.077 0.000 2.009 56 K HA -0.166 4.155 4.320 0.001 0.000 0.210 56 K C 2.084 178.734 176.600 0.083 0.000 1.049 56 K CA 1.872 58.198 56.287 0.066 0.000 0.929 56 K CB -0.409 32.115 32.500 0.040 0.000 0.714 56 K HN 0.444 nan 8.250 nan 0.000 0.440 57 G N -0.831 108.023 108.800 0.090 0.000 2.441 57 G HA2 -0.209 3.752 3.960 0.001 0.000 0.212 57 G HA3 -0.209 3.752 3.960 0.001 0.000 0.212 57 G C 1.311 176.317 174.900 0.176 0.000 1.164 57 G CA 0.533 45.695 45.100 0.103 0.000 0.811 57 G HN 0.338 nan 8.290 nan 0.000 0.535 58 H N 1.054 120.217 119.070 0.156 0.000 2.423 58 H HA 0.036 4.593 4.556 0.001 0.000 0.297 58 H C 2.557 178.007 175.328 0.204 0.000 1.075 58 H CA 1.656 57.853 56.048 0.248 0.000 1.342 58 H CB -0.530 29.512 29.762 0.468 0.000 1.395 58 H HN 0.221 nan 8.280 nan 0.000 0.530 59 G N 0.886 109.752 108.800 0.110 0.000 2.514 59 G HA2 -0.435 3.526 3.960 0.001 0.000 0.217 59 G HA3 -0.435 3.526 3.960 0.001 0.000 0.217 59 G C 1.683 176.600 174.900 0.027 0.000 1.198 59 G CA 1.231 46.357 45.100 0.043 0.000 0.780 59 G HN 0.576 nan 8.290 nan 0.000 0.565 60 K N 0.802 121.238 120.400 0.060 0.000 2.286 60 K HA -0.113 4.207 4.320 0.001 0.000 0.203 60 K C 2.220 178.850 176.600 0.050 0.000 1.045 60 K CA 1.627 57.952 56.287 0.065 0.000 0.935 60 K CB -0.152 32.389 32.500 0.068 0.000 0.737 60 K HN 0.343 nan 8.250 nan 0.000 0.460 61 K N 0.156 120.567 120.400 0.019 0.000 2.116 61 K HA -0.013 4.307 4.320 0.001 0.000 0.203 61 K C 1.958 178.542 176.600 -0.027 0.000 1.052 61 K CA 1.065 57.361 56.287 0.016 0.000 0.952 61 K CB 0.153 32.696 32.500 0.071 0.000 0.729 61 K HN -0.038 nan 8.250 nan 0.000 0.446 62 V N 1.527 121.379 119.914 -0.103 0.000 2.453 62 V HA -0.194 3.927 4.120 0.001 0.000 0.247 62 V C 2.333 178.420 176.094 -0.012 0.000 1.048 62 V CA 1.877 64.128 62.300 -0.081 0.000 1.049 62 V CB -0.545 31.210 31.823 -0.112 0.000 0.672 62 V HN 0.313 nan 8.190 nan 0.000 0.457 63 A N -0.225 122.634 122.820 0.064 0.000 1.908 63 A HA -0.223 4.097 4.320 0.001 0.000 0.218 63 A C 2.207 179.858 177.584 0.112 0.000 1.181 63 A CA 1.762 53.884 52.037 0.142 0.000 0.627 63 A CB -0.419 18.709 19.000 0.214 0.000 0.818 63 A HN 0.529 nan 8.150 nan 0.000 0.445 64 E N -0.104 120.142 120.200 0.075 0.000 2.038 64 E HA -0.198 4.153 4.350 0.001 0.000 0.195 64 E C 2.336 178.951 176.600 0.024 0.000 1.000 64 E CA 1.427 57.863 56.400 0.060 0.000 0.803 64 E CB -0.681 29.047 29.700 0.047 0.000 0.750 64 E HN 0.583 nan 8.360 nan 0.000 0.448 65 A N 0.799 123.618 122.820 -0.002 0.000 2.070 65 A HA -0.092 4.229 4.320 0.001 0.000 0.220 65 A C 2.296 179.845 177.584 -0.058 0.000 1.159 65 A CA 0.851 52.866 52.037 -0.038 0.000 0.656 65 A CB -0.480 18.493 19.000 -0.044 0.000 0.800 65 A HN 0.147 nan 8.150 nan 0.000 0.453 66 L N -1.115 120.084 121.223 -0.041 0.000 2.270 66 L HA -0.047 4.294 4.340 0.001 0.000 0.210 66 L C 2.272 179.091 176.870 -0.086 0.000 1.104 66 L CA 0.377 55.208 54.840 -0.014 0.000 0.804 66 L CB -0.128 41.891 42.059 -0.066 0.000 0.937 66 L HN 0.228 nan 8.230 nan 0.000 0.450 67 V N -0.511 119.396 119.914 -0.011 0.000 2.379 67 V HA -0.179 3.942 4.120 0.001 0.000 0.243 67 V C 2.402 178.424 176.094 -0.120 0.000 1.035 67 V CA 1.532 63.790 62.300 -0.071 0.000 1.035 67 V CB -0.206 31.709 31.823 0.154 0.000 0.673 67 V HN 0.353 nan 8.190 nan 0.000 0.457 68 E N 1.473 121.645 120.200 -0.046 0.000 2.038 68 E HA -0.207 4.144 4.350 0.001 0.000 0.195 68 E C 2.104 178.678 176.600 -0.044 0.000 1.000 68 E CA 1.865 58.241 56.400 -0.040 0.000 0.803 68 E CB -0.603 29.059 29.700 -0.064 0.000 0.750 68 E HN 0.466 nan 8.360 nan 0.000 0.448 69 A N 0.357 123.142 122.820 -0.059 0.000 2.084 69 A HA -0.098 4.223 4.320 0.001 0.000 0.221 69 A C 2.307 179.916 177.584 0.043 0.000 1.161 69 A CA 2.043 54.077 52.037 -0.005 0.000 0.653 69 A CB -0.805 18.185 19.000 -0.016 0.000 0.802 69 A HN 0.398 nan 8.150 nan 0.000 0.457 70 A N -0.208 122.513 122.820 -0.166 0.000 1.975 70 A HA -0.032 4.289 4.320 0.001 0.000 0.215 70 A C 1.725 179.191 177.584 -0.196 0.000 1.170 70 A CA 1.247 53.045 52.037 -0.399 0.000 0.656 70 A CB -0.376 18.004 19.000 -1.033 0.000 0.821 70 A HN 0.491 nan 8.150 nan 0.000 0.449 71 N N 0.048 118.708 118.700 -0.066 0.000 2.453 71 N HA -0.060 4.681 4.740 0.001 0.000 0.183 71 N C -0.157 175.332 175.510 -0.034 0.000 1.041 71 N CA 0.957 54.012 53.050 0.008 0.000 0.900 71 N CB -0.237 38.322 38.487 0.120 0.000 0.961 71 N HN 0.608 nan 8.380 nan 0.000 0.443 72 H N -0.920 118.105 119.070 -0.075 0.000 2.534 72 H HA 0.322 4.879 4.556 0.001 0.000 0.250 72 H C 0.872 176.174 175.328 -0.043 0.000 1.256 72 H CA -0.397 55.620 56.048 -0.051 0.000 1.000 72 H CB -0.146 29.590 29.762 -0.043 0.000 1.801 72 H HN 0.019 nan 8.280 nan 0.000 0.569 73 I N 0.028 120.604 120.570 0.010 0.000 2.800 73 I HA -0.229 3.942 4.170 0.001 0.000 0.266 73 I C 0.880 177.005 176.117 0.013 0.000 1.249 73 I CA 1.445 62.749 61.300 0.007 0.000 1.458 73 I CB 0.270 38.244 38.000 -0.044 0.000 1.093 73 I HN 0.422 nan 8.210 nan 0.000 0.466 74 D N -0.351 120.053 120.400 0.005 0.000 2.324 74 D HA -0.014 4.626 4.640 0.001 0.000 0.212 74 D C 0.318 176.624 176.300 0.009 0.000 0.984 74 D CA 0.583 54.583 54.000 0.000 0.000 0.885 74 D CB 0.239 41.030 40.800 -0.015 0.000 0.996 74 D HN 0.258 nan 8.370 nan 0.000 0.505 75 D N 0.447 120.866 120.400 0.032 0.000 2.378 75 D HA 0.207 4.848 4.640 0.001 0.000 0.265 75 D C 0.571 176.893 176.300 0.036 0.000 1.229 75 D CA -0.315 53.702 54.000 0.029 0.000 0.914 75 D CB 0.350 41.172 40.800 0.038 0.000 1.140 75 D HN -0.040 nan 8.370 nan 0.000 0.516 76 I N 1.385 121.953 120.570 -0.002 0.000 3.526 76 I HA 0.153 4.324 4.170 0.001 0.000 0.294 76 I C 2.311 178.385 176.117 -0.071 0.000 1.229 76 I CA 0.091 61.374 61.300 -0.029 0.000 1.408 76 I CB 0.079 38.059 38.000 -0.033 0.000 1.127 76 I HN 0.309 nan 8.210 nan 0.000 0.439 77 A N 1.767 124.546 122.820 -0.069 0.000 1.865 77 A HA -0.144 4.177 4.320 0.001 0.000 0.217 77 A C 2.400 179.940 177.584 -0.073 0.000 1.191 77 A CA 2.265 54.252 52.037 -0.082 0.000 0.623 77 A CB -1.425 17.530 19.000 -0.073 0.000 0.826 77 A HN 0.430 nan 8.150 nan 0.000 0.444 78 G N -0.949 107.818 108.800 -0.055 0.000 2.403 78 G HA2 0.100 4.061 3.960 0.001 0.000 0.216 78 G HA3 0.100 4.061 3.960 0.001 0.000 0.216 78 G C 1.639 176.491 174.900 -0.080 0.000 1.154 78 G CA 1.173 46.242 45.100 -0.052 0.000 0.784 78 G HN 0.867 nan 8.290 nan 0.000 0.538 79 A N -0.116 122.643 122.820 -0.103 0.000 2.178 79 A HA 0.300 4.621 4.320 0.001 0.000 0.218 79 A C 1.233 178.727 177.584 -0.150 0.000 1.157 79 A CA 0.596 52.519 52.037 -0.190 0.000 0.689 79 A CB -0.206 18.654 19.000 -0.232 0.000 0.787 79 A HN 0.366 nan 8.150 nan 0.000 0.465 80 L N -0.925 120.231 121.223 -0.111 0.000 2.678 80 L HA 0.263 4.603 4.340 0.001 0.000 0.250 80 L C 1.181 178.006 176.870 -0.076 0.000 1.455 80 L CA -0.112 54.671 54.840 -0.096 0.000 0.823 80 L CB 0.833 42.820 42.059 -0.120 0.000 1.107 80 L HN 0.187 nan 8.230 nan 0.000 0.514 81 S N 0.521 116.185 115.700 -0.060 0.000 2.356 81 S HA -0.067 4.403 4.470 0.001 0.000 0.219 81 S C 1.917 176.504 174.600 -0.022 0.000 1.036 81 S CA 1.107 59.281 58.200 -0.044 0.000 0.965 81 S CB 0.291 63.468 63.200 -0.039 0.000 0.864 81 S HN 0.560 nan 8.310 nan 0.000 0.471 82 K N 0.593 120.989 120.400 -0.008 0.000 1.978 82 K HA -0.094 4.226 4.320 0.001 0.000 0.214 82 K C 2.071 178.699 176.600 0.047 0.000 1.049 82 K CA 1.621 57.919 56.287 0.018 0.000 0.939 82 K CB -0.459 32.056 32.500 0.026 0.000 0.721 82 K HN 0.275 nan 8.250 nan 0.000 0.441 83 L N 1.163 122.422 121.223 0.059 0.000 2.034 83 L HA -0.246 4.094 4.340 0.001 0.000 0.217 83 L C 2.609 179.572 176.870 0.155 0.000 1.077 83 L CA 1.988 56.908 54.840 0.133 0.000 0.769 83 L CB -1.917 40.161 42.059 0.032 0.000 0.890 83 L HN 0.334 nan 8.230 nan 0.000 0.435 84 S N -1.081 114.631 115.700 0.020 0.000 2.442 84 S HA -0.152 4.318 4.470 0.001 0.000 0.236 84 S C 1.503 176.123 174.600 0.033 0.000 1.007 84 S CA 1.332 59.521 58.200 -0.018 0.000 0.965 84 S CB -0.076 63.067 63.200 -0.095 0.000 0.773 84 S HN 0.454 nan 8.310 nan 0.000 0.504 85 D N 1.032 121.462 120.400 0.050 0.000 2.202 85 D HA 0.036 4.676 4.640 0.001 0.000 0.214 85 D C 1.829 178.167 176.300 0.063 0.000 0.967 85 D CA 0.723 54.748 54.000 0.042 0.000 0.871 85 D CB -0.817 39.995 40.800 0.021 0.000 1.020 85 D HN 0.403 nan 8.370 nan 0.000 0.474 86 L N 0.573 121.841 121.223 0.075 0.000 2.351 86 L HA -0.176 4.165 4.340 0.001 0.000 0.220 86 L C 1.364 178.192 176.870 -0.070 0.000 1.127 86 L CA 1.947 56.795 54.840 0.013 0.000 0.786 86 L CB -0.383 41.688 42.059 0.020 0.000 0.914 86 L HN 0.050 nan 8.230 nan 0.000 0.443 87 H N -1.891 117.197 119.070 0.029 0.000 2.604 87 H HA 0.404 4.961 4.556 0.001 0.000 0.273 87 H C 1.928 177.310 175.328 0.089 0.000 0.971 87 H CA 0.805 56.886 56.048 0.056 0.000 1.249 87 H CB 0.221 30.080 29.762 0.161 0.000 1.449 87 H HN 0.401 nan 8.280 nan 0.000 0.512 88 A N 0.004 122.936 122.820 0.187 0.000 1.993 88 A HA 0.044 4.364 4.320 0.001 0.000 0.207 88 A C 1.794 179.458 177.584 0.132 0.000 1.224 88 A CA 0.305 52.448 52.037 0.177 0.000 0.749 88 A CB 0.280 19.331 19.000 0.084 0.000 0.884 88 A HN 0.247 nan 8.150 nan 0.000 0.467 89 Q N -0.433 119.413 119.800 0.076 0.000 2.200 89 Q HA 0.047 4.388 4.340 0.001 0.000 0.197 89 Q C 1.938 177.954 176.000 0.027 0.000 0.953 89 Q CA 1.038 56.871 55.803 0.050 0.000 0.851 89 Q CB 0.048 28.805 28.738 0.031 0.000 0.938 89 Q HN 0.608 nan 8.270 nan 0.000 0.488 90 K N 1.248 121.652 120.400 0.007 0.000 2.019 90 K HA 0.007 4.328 4.320 0.001 0.000 0.209 90 K C 2.100 178.676 176.600 -0.041 0.000 1.032 90 K CA 0.390 56.663 56.287 -0.024 0.000 0.947 90 K CB -0.028 32.446 32.500 -0.044 0.000 0.757 90 K HN 0.030 nan 8.250 nan 0.000 0.444 91 L N 0.922 122.093 121.223 -0.086 0.000 2.131 91 L HA -0.031 4.310 4.340 0.001 0.000 0.210 91 L C 0.330 177.181 176.870 -0.031 0.000 1.092 91 L CA 0.771 55.546 54.840 -0.108 0.000 0.759 91 L CB -0.388 41.519 42.059 -0.254 0.000 0.903 91 L HN 0.345 nan 8.230 nan 0.000 0.435 92 R N -0.723 119.779 120.500 0.004 0.000 3.201 92 R HA -0.120 4.221 4.340 0.001 0.000 0.254 92 R C -0.609 175.736 176.300 0.075 0.000 0.978 92 R CA -0.200 55.940 56.100 0.067 0.000 0.661 92 R CB -2.439 27.899 30.300 0.062 0.000 1.170 92 R HN 0.068 nan 8.270 nan 0.000 0.430 93 V N 1.925 121.855 119.914 0.027 0.000 2.479 93 V HA -0.021 4.100 4.120 0.001 0.000 0.281 93 V C 1.108 177.274 176.094 0.119 0.000 1.031 93 V CA -0.007 62.222 62.300 -0.118 0.000 1.038 93 V CB 1.135 32.766 31.823 -0.319 0.000 0.981 93 V HN 0.229 nan 8.190 nan 0.000 0.478 94 D N 8.072 128.548 120.400 0.127 0.000 2.531 94 D HA 0.001 4.642 4.640 0.001 0.000 0.239 94 D C -1.340 175.081 176.300 0.201 0.000 1.144 94 D CA -1.280 52.798 54.000 0.131 0.000 0.869 94 D CB 1.665 42.546 40.800 0.136 0.000 1.160 94 D HN 0.245 nan 8.370 nan 0.000 0.484 95 P HA -0.240 nan 4.420 nan 0.000 0.219 95 P C 1.582 179.084 177.300 0.337 0.000 1.161 95 P CA 0.739 64.085 63.100 0.410 0.000 0.909 95 P CB 0.107 31.972 31.700 0.275 0.000 0.793 96 V N 0.060 120.072 119.914 0.164 0.000 2.688 96 V HA -0.227 3.894 4.120 0.001 0.000 0.256 96 V C 1.711 177.830 176.094 0.040 0.000 1.084 96 V CA 1.870 64.226 62.300 0.092 0.000 1.103 96 V CB -1.231 30.612 31.823 0.034 0.000 0.688 96 V HN 0.146 nan 8.190 nan 0.000 0.480 97 N N -0.468 118.238 118.700 0.010 0.000 2.519 97 N HA -0.115 4.625 4.740 0.001 0.000 0.186 97 N C 1.486 176.845 175.510 -0.252 0.000 1.062 97 N CA 1.389 54.349 53.050 -0.149 0.000 0.910 97 N CB -0.238 38.147 38.487 -0.169 0.000 0.958 97 N HN 0.553 nan 8.380 nan 0.000 0.445 98 F N 1.612 121.529 119.950 -0.055 0.000 2.149 98 F HA 0.056 4.584 4.527 0.001 0.000 0.294 98 F C 2.391 178.152 175.800 -0.066 0.000 1.095 98 F CA 0.742 58.701 58.000 -0.068 0.000 1.276 98 F CB -0.133 38.824 39.000 -0.072 0.000 1.023 98 F HN -0.140 nan 8.300 nan 0.000 0.480 99 K N 0.516 120.989 120.400 0.122 0.000 2.063 99 K HA -0.175 4.146 4.320 0.001 0.000 0.208 99 K C 1.990 178.608 176.600 0.030 0.000 1.048 99 K CA 1.480 57.808 56.287 0.069 0.000 0.928 99 K CB -0.574 31.953 32.500 0.045 0.000 0.713 99 K HN 0.289 nan 8.250 nan 0.000 0.442 100 L N 0.507 121.666 121.223 -0.105 0.000 2.012 100 L HA -0.230 4.111 4.340 0.001 0.000 0.210 100 L C 2.489 179.321 176.870 -0.064 0.000 1.073 100 L CA 0.742 55.439 54.840 -0.238 0.000 0.748 100 L CB -0.623 41.039 42.059 -0.661 0.000 0.891 100 L HN 0.153 nan 8.230 nan 0.000 0.431 101 L N 0.588 121.764 121.223 -0.077 0.000 1.994 101 L HA -0.082 4.259 4.340 0.001 0.000 0.208 101 L C 2.463 179.389 176.870 0.095 0.000 1.071 101 L CA 2.225 57.057 54.840 -0.013 0.000 0.745 101 L CB -1.286 40.730 42.059 -0.071 0.000 0.892 101 L HN 0.173 nan 8.230 nan 0.000 0.431 102 G N -1.689 107.169 108.800 0.096 0.000 2.513 102 G HA2 -0.445 3.516 3.960 0.001 0.000 0.219 102 G HA3 -0.445 3.516 3.960 0.001 0.000 0.219 102 G C 1.616 176.630 174.900 0.191 0.000 1.160 102 G CA 1.344 46.520 45.100 0.127 0.000 0.767 102 G HN 0.690 nan 8.290 nan 0.000 0.571 103 H N -0.843 118.274 119.070 0.079 0.000 2.389 103 H HA -0.054 4.503 4.556 0.001 0.000 0.299 103 H C 2.484 177.862 175.328 0.084 0.000 1.081 103 H CA 1.670 57.767 56.048 0.082 0.000 1.345 103 H CB -0.369 29.438 29.762 0.075 0.000 1.393 103 H HN 0.276 nan 8.280 nan 0.000 0.520 104 C N -0.033 119.404 119.300 0.229 0.000 2.425 104 C HA -0.124 4.336 4.460 0.001 0.000 0.277 104 C C 2.549 177.580 174.990 0.069 0.000 1.280 104 C CA 1.063 60.168 59.018 0.145 0.000 1.744 104 C CB -1.486 26.333 27.740 0.132 0.000 1.989 104 C HN 0.694 nan 8.230 nan 0.000 0.491 105 F N 0.708 120.652 119.950 -0.009 0.000 2.234 105 F HA -0.020 4.507 4.527 0.001 0.000 0.299 105 F C 2.051 177.817 175.800 -0.057 0.000 1.087 105 F CA 1.332 59.326 58.000 -0.010 0.000 1.340 105 F CB -0.279 38.743 39.000 0.038 0.000 1.031 105 F HN 0.115 nan 8.300 nan 0.000 0.500 106 L N -1.114 120.098 121.223 -0.020 0.000 2.056 106 L HA -0.206 4.135 4.340 0.001 0.000 0.207 106 L C 2.356 179.067 176.870 -0.265 0.000 1.078 106 L CA 0.773 55.512 54.840 -0.167 0.000 0.749 106 L CB -0.732 41.186 42.059 -0.235 0.000 0.901 106 L HN -0.039 nan 8.230 nan 0.000 0.433 107 V N 0.060 119.807 119.914 -0.278 0.000 2.255 107 V HA -0.285 3.836 4.120 0.001 0.000 0.247 107 V C 2.554 178.491 176.094 -0.262 0.000 1.051 107 V CA 2.047 64.202 62.300 -0.241 0.000 1.018 107 V CB -0.540 31.177 31.823 -0.178 0.000 0.641 107 V HN 0.464 nan 8.190 nan 0.000 0.445 108 V N 0.185 119.917 119.914 -0.303 0.000 2.407 108 V HA -0.164 3.957 4.120 0.001 0.000 0.248 108 V C 2.409 178.284 176.094 -0.366 0.000 1.055 108 V CA 2.292 64.373 62.300 -0.366 0.000 1.049 108 V CB -1.211 30.428 31.823 -0.307 0.000 0.662 108 V HN 0.462 nan 8.190 nan 0.000 0.455 109 V N -0.608 119.101 119.914 -0.342 0.000 2.548 109 V HA 0.154 4.274 4.120 0.001 0.000 0.249 109 V C 2.705 178.749 176.094 -0.084 0.000 1.055 109 V CA 1.704 63.908 62.300 -0.160 0.000 1.065 109 V CB -1.186 30.490 31.823 -0.244 0.000 0.681 109 V HN 0.580 nan 8.190 nan 0.000 0.462 110 A N 0.326 123.050 122.820 -0.160 0.000 2.014 110 A HA 0.034 4.355 4.320 0.001 0.000 0.218 110 A C 2.288 179.779 177.584 -0.155 0.000 1.163 110 A CA 1.774 53.737 52.037 -0.122 0.000 0.652 110 A CB -0.643 18.283 19.000 -0.123 0.000 0.808 110 A HN 0.448 nan 8.150 nan 0.000 0.449 111 V N -0.130 119.622 119.914 -0.269 0.000 2.216 111 V HA -0.237 3.883 4.120 0.001 0.000 0.243 111 V C 2.411 178.296 176.094 -0.349 0.000 1.044 111 V CA 2.179 64.248 62.300 -0.385 0.000 0.995 111 V CB -0.968 30.443 31.823 -0.686 0.000 0.633 111 V HN 0.683 nan 8.190 nan 0.000 0.446 112 H N -1.818 117.141 119.070 -0.184 0.000 2.465 112 H HA 0.170 4.727 4.556 0.001 0.000 0.289 112 H C 0.519 175.419 175.328 -0.714 0.000 1.022 112 H CA 0.575 56.352 56.048 -0.451 0.000 1.340 112 H CB 0.045 29.496 29.762 -0.518 0.000 1.437 112 H HN 0.448 nan 8.280 nan 0.000 0.539 113 F N 1.884 121.827 119.950 -0.012 0.000 2.471 113 F HA 0.269 4.796 4.527 0.000 0.000 0.318 113 F C -1.624 174.146 175.800 -0.050 0.000 1.308 113 F CA -2.077 55.904 58.000 -0.032 0.000 1.162 113 F CB 1.269 40.237 39.000 -0.053 0.000 1.383 113 F HN -0.039 nan 8.300 nan 0.000 0.552 114 P HA -0.182 nan 4.420 nan 0.000 0.210 114 P C 1.451 178.773 177.300 0.037 0.000 1.189 114 P CA 1.683 64.790 63.100 0.012 0.000 0.920 114 P CB -0.117 31.572 31.700 -0.018 0.000 0.782 115 S N -1.457 114.265 115.700 0.037 0.000 2.723 115 S HA 0.031 4.502 4.470 0.001 0.000 0.231 115 S C 1.799 176.428 174.600 0.048 0.000 0.967 115 S CA 0.161 58.383 58.200 0.037 0.000 0.958 115 S CB -1.325 61.891 63.200 0.027 0.000 0.778 115 S HN 0.032 nan 8.310 nan 0.000 0.537 116 L N -0.203 121.059 121.223 0.065 0.000 2.194 116 L HA 0.353 4.694 4.340 0.001 0.000 0.197 116 L C 1.153 178.046 176.870 0.038 0.000 1.106 116 L CA 0.116 54.985 54.840 0.048 0.000 0.785 116 L CB -0.264 41.821 42.059 0.045 0.000 0.960 116 L HN 0.355 nan 8.230 nan 0.000 0.465 117 L N 2.161 123.407 121.223 0.037 0.000 3.314 117 L HA -0.031 4.310 4.340 0.001 0.000 0.281 117 L C 0.757 177.664 176.870 0.062 0.000 1.427 117 L CA 0.311 55.173 54.840 0.036 0.000 1.172 117 L CB -0.946 41.116 42.059 0.005 0.000 1.433 117 L HN 0.264 nan 8.230 nan 0.000 0.436 118 T N 0.550 115.142 114.554 0.063 0.000 2.788 118 T HA 0.362 4.713 4.350 0.001 0.000 0.280 118 T C -1.327 173.430 174.700 0.094 0.000 0.984 118 T CA -1.104 61.035 62.100 0.065 0.000 0.972 118 T CB 0.844 69.739 68.868 0.045 0.000 1.039 118 T HN 0.289 nan 8.240 nan 0.000 0.530 119 P HA -0.165 nan 4.420 nan 0.000 0.214 119 P C 1.283 178.633 177.300 0.083 0.000 1.163 119 P CA 1.533 64.670 63.100 0.062 0.000 0.889 119 P CB 0.025 31.734 31.700 0.016 0.000 0.790 120 E N -0.286 119.951 120.200 0.062 0.000 2.085 120 E HA -0.106 4.245 4.350 0.001 0.000 0.194 120 E C 2.135 178.788 176.600 0.088 0.000 0.994 120 E CA 1.225 57.662 56.400 0.062 0.000 0.801 120 E CB -0.593 29.132 29.700 0.042 0.000 0.743 120 E HN 0.108 nan 8.360 nan 0.000 0.453 121 V N 0.824 120.791 119.914 0.089 0.000 2.343 121 V HA -0.282 3.839 4.120 0.001 0.000 0.247 121 V C 2.270 178.443 176.094 0.131 0.000 1.051 121 V CA 2.227 64.579 62.300 0.086 0.000 1.036 121 V CB -0.831 31.026 31.823 0.058 0.000 0.654 121 V HN 0.350 nan 8.190 nan 0.000 0.451 122 H N 0.618 119.715 119.070 0.044 0.000 2.289 122 H HA -0.238 4.318 4.556 0.001 0.000 0.296 122 H C 2.261 177.630 175.328 0.069 0.000 1.091 122 H CA 2.063 58.143 56.048 0.053 0.000 1.274 122 H CB -0.104 29.682 29.762 0.040 0.000 1.364 122 H HN 0.392 nan 8.280 nan 0.000 0.490 123 A N 0.052 123.044 122.820 0.288 0.000 1.859 123 A HA -0.256 4.064 4.320 0.001 0.000 0.217 123 A C 2.598 180.283 177.584 0.169 0.000 1.198 123 A CA 2.214 54.366 52.037 0.192 0.000 0.629 123 A CB -1.209 17.852 19.000 0.100 0.000 0.830 123 A HN 0.547 nan 8.150 nan 0.000 0.446 124 S N -0.367 115.414 115.700 0.135 0.000 2.365 124 S HA -0.181 4.290 4.470 0.001 0.000 0.221 124 S C 1.840 176.544 174.600 0.172 0.000 1.037 124 S CA 1.587 59.859 58.200 0.121 0.000 1.060 124 S CB -0.570 62.678 63.200 0.081 0.000 0.974 124 S HN 0.357 nan 8.310 nan 0.000 0.427 125 L N 2.005 123.330 121.223 0.171 0.000 2.064 125 L HA -0.205 4.136 4.340 0.001 0.000 0.216 125 L C 2.156 179.189 176.870 0.272 0.000 1.077 125 L CA 1.915 56.899 54.840 0.240 0.000 0.766 125 L CB -1.397 40.751 42.059 0.149 0.000 0.890 125 L HN 0.318 nan 8.230 nan 0.000 0.435 126 D N -0.569 119.954 120.400 0.205 0.000 2.077 126 D HA -0.199 4.442 4.640 0.001 0.000 0.193 126 D C 2.122 178.514 176.300 0.154 0.000 0.989 126 D CA 1.498 55.610 54.000 0.187 0.000 0.831 126 D CB 0.018 40.958 40.800 0.234 0.000 0.979 126 D HN 0.219 nan 8.370 nan 0.000 0.449 127 K N -0.810 119.678 120.400 0.148 0.000 2.144 127 K HA -0.211 4.109 4.320 0.001 0.000 0.209 127 K C 2.169 178.840 176.600 0.117 0.000 1.047 127 K CA 1.326 57.679 56.287 0.110 0.000 0.927 127 K CB -0.464 32.098 32.500 0.103 0.000 0.716 127 K HN 0.256 nan 8.250 nan 0.000 0.454 128 F N 1.727 121.691 119.950 0.023 0.000 2.022 128 F HA -0.231 4.297 4.527 0.002 0.000 0.293 128 F C 2.178 177.966 175.800 -0.021 0.000 1.142 128 F CA 1.650 59.647 58.000 -0.004 0.000 1.177 128 F CB -0.821 38.189 39.000 0.017 0.000 0.982 128 F HN -0.156 nan 8.300 nan 0.000 0.473 129 V N 0.718 120.438 119.914 -0.324 0.000 2.392 129 V HA -0.268 3.852 4.120 0.001 0.000 0.249 129 V C 2.330 178.267 176.094 -0.261 0.000 1.059 129 V CA 2.026 64.055 62.300 -0.453 0.000 1.051 129 V CB -1.686 30.065 31.823 -0.120 0.000 0.658 129 V HN 0.630 nan 8.190 nan 0.000 0.455 130 L N 0.328 121.488 121.223 -0.105 0.000 2.450 130 L HA 0.138 4.479 4.340 0.001 0.000 0.224 130 L C 2.143 178.940 176.870 -0.122 0.000 1.149 130 L CA 1.488 56.288 54.840 -0.067 0.000 0.816 130 L CB -0.422 41.642 42.059 0.009 0.000 0.932 130 L HN 0.401 nan 8.230 nan 0.000 0.449 131 A N -1.816 120.900 122.820 -0.172 0.000 2.382 131 A HA 0.211 4.531 4.320 0.001 0.000 0.228 131 A C 1.862 179.279 177.584 -0.280 0.000 1.217 131 A CA 0.310 52.237 52.037 -0.184 0.000 0.923 131 A CB -0.017 18.920 19.000 -0.106 0.000 0.979 131 A HN 0.194 nan 8.150 nan 0.000 0.515 132 V N 0.043 119.711 119.914 -0.410 0.000 2.307 132 V HA -0.159 3.961 4.120 0.001 0.000 0.245 132 V C 2.764 178.619 176.094 -0.398 0.000 1.045 132 V CA 2.368 64.394 62.300 -0.455 0.000 1.024 132 V CB -0.890 30.534 31.823 -0.665 0.000 0.651 132 V HN 0.559 nan 8.190 nan 0.000 0.449 133 G N -0.700 107.853 108.800 -0.412 0.000 2.402 133 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 133 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 133 G C 1.661 176.112 174.900 -0.748 0.000 1.162 133 G CA 1.429 46.095 45.100 -0.724 0.000 0.777 133 G HN 0.466 nan 8.290 nan 0.000 0.539 134 T N 0.950 115.227 114.554 -0.461 0.000 2.624 134 T HA -0.186 4.165 4.350 0.001 0.000 0.268 134 T C 2.278 176.743 174.700 -0.392 0.000 1.041 134 T CA 1.431 63.306 62.100 -0.375 0.000 1.159 134 T CB -0.485 68.241 68.868 -0.237 0.000 0.863 134 T HN 0.035 nan 8.240 nan 0.000 0.434 135 V N 0.822 120.533 119.914 -0.338 0.000 3.305 135 V HA 0.048 4.168 4.120 0.001 0.000 0.269 135 V C 2.012 177.917 176.094 -0.316 0.000 1.157 135 V CA 1.029 63.161 62.300 -0.281 0.000 1.157 135 V CB -0.535 31.160 31.823 -0.213 0.000 0.772 135 V HN 0.439 nan 8.190 nan 0.000 0.498 136 L N -0.321 120.629 121.223 -0.455 0.000 2.354 136 L HA 0.005 4.346 4.340 0.001 0.000 0.212 136 L C 2.546 179.144 176.870 -0.452 0.000 1.091 136 L CA 1.383 55.958 54.840 -0.442 0.000 0.828 136 L CB -0.355 41.371 42.059 -0.555 0.000 0.973 136 L HN 0.490 nan 8.230 nan 0.000 0.461 137 T N -3.321 110.837 114.554 -0.660 0.000 3.067 137 T HA 0.115 4.465 4.350 0.001 0.000 0.257 137 T C 1.953 176.204 174.700 -0.749 0.000 1.105 137 T CA 0.548 62.154 62.100 -0.824 0.000 1.104 137 T CB 0.044 68.207 68.868 -1.175 0.000 0.925 137 T HN 0.188 nan 8.240 nan 0.000 0.498 138 A N 3.095 125.633 122.820 -0.469 0.000 1.942 138 A HA -0.371 3.950 4.320 0.001 0.000 0.227 138 A C 2.284 179.718 177.584 -0.249 0.000 1.445 138 A CA 2.645 54.495 52.037 -0.311 0.000 0.704 138 A CB -1.195 17.679 19.000 -0.209 0.000 0.841 138 A HN 0.498 nan 8.150 nan 0.000 0.495 139 K N -0.925 119.357 120.400 -0.196 0.000 2.113 139 K HA -0.218 4.102 4.320 0.001 0.000 0.208 139 K C 1.890 178.483 176.600 -0.012 0.000 1.047 139 K CA 2.368 58.607 56.287 -0.080 0.000 0.928 139 K CB -0.434 32.050 32.500 -0.027 0.000 0.716 139 K HN 0.842 nan 8.250 nan 0.000 0.446 140 Y N 0.595 120.882 120.300 -0.023 0.000 2.436 140 Y HA 0.179 4.730 4.550 0.001 0.000 0.288 140 Y C 0.841 176.729 175.900 -0.020 0.000 1.112 140 Y CA -0.502 57.590 58.100 -0.014 0.000 1.220 140 Y CB -0.542 37.918 38.460 0.001 0.000 1.073 140 Y HN -0.071 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.509 120.500 0.016 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.148 56.100 0.079 0.000 0.921 141 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535