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 1ew6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 175.023 174.900 0.205 0.000 0.946 1 G CA 0.000 45.185 45.100 0.142 0.000 0.502 2 F N 1.236 121.192 119.950 0.010 0.000 2.095 2 F HA 0.012 4.539 4.527 0.000 0.000 0.298 2 F C 2.717 178.508 175.800 -0.014 0.000 1.104 2 F CA 2.339 60.292 58.000 -0.078 0.000 1.232 2 F CB 0.162 38.998 39.000 -0.273 0.000 0.987 2 F HN 0.214 nan 8.300 nan 0.000 0.475 3 K N -0.046 120.366 120.400 0.021 0.000 2.097 3 K HA -0.215 4.106 4.320 0.001 0.000 0.206 3 K C 2.043 178.618 176.600 -0.042 0.000 1.049 3 K CA 1.422 57.672 56.287 -0.061 0.000 0.933 3 K CB -0.730 31.778 32.500 0.012 0.000 0.717 3 K HN 0.337 nan 8.250 nan 0.000 0.442 4 Q N 1.767 121.575 119.800 0.012 0.000 2.119 4 Q HA -0.133 4.207 4.340 0.001 0.000 0.201 4 Q C 1.248 177.264 176.000 0.027 0.000 0.972 4 Q CA 1.727 57.538 55.803 0.014 0.000 0.847 4 Q CB -0.230 28.519 28.738 0.019 0.000 0.903 4 Q HN 0.170 nan 8.270 nan 0.000 0.433 5 D N -0.093 120.368 120.400 0.101 0.000 2.123 5 D HA -0.152 4.488 4.640 0.001 0.000 0.196 5 D C 1.838 178.225 176.300 0.144 0.000 0.992 5 D CA 1.337 55.477 54.000 0.234 0.000 0.833 5 D CB -0.190 40.984 40.800 0.623 0.000 0.954 5 D HN 0.391 nan 8.370 nan 0.000 0.455 6 I N 0.863 121.457 120.570 0.040 0.000 2.286 6 I HA -0.244 3.926 4.170 0.001 0.000 0.248 6 I C 2.413 178.527 176.117 -0.004 0.000 1.115 6 I CA 0.983 62.280 61.300 -0.005 0.000 1.392 6 I CB -0.197 37.726 38.000 -0.129 0.000 1.065 6 I HN -0.063 nan 8.210 nan 0.000 0.418 7 A N 0.311 123.126 122.820 -0.008 0.000 1.930 7 A HA -0.165 4.156 4.320 0.001 0.000 0.217 7 A C 2.379 179.967 177.584 0.006 0.000 1.175 7 A CA 2.212 54.248 52.037 -0.001 0.000 0.627 7 A CB -0.954 18.044 19.000 -0.004 0.000 0.815 7 A HN 0.360 nan 8.150 nan 0.000 0.443 8 T N 0.399 114.950 114.554 -0.005 0.000 2.708 8 T HA -0.090 4.260 4.350 0.001 0.000 0.266 8 T C 1.804 176.494 174.700 -0.016 0.000 1.037 8 T CA 1.567 63.659 62.100 -0.014 0.000 1.146 8 T CB -0.396 68.411 68.868 -0.100 0.000 0.865 8 T HN 0.419 nan 8.240 nan 0.000 0.435 9 I N 0.532 121.035 120.570 -0.112 0.000 2.226 9 I HA -0.159 4.012 4.170 0.001 0.000 0.245 9 I C 2.809 178.945 176.117 0.031 0.000 1.100 9 I CA 1.292 62.469 61.300 -0.205 0.000 1.374 9 I CB -0.301 37.548 38.000 -0.252 0.000 1.057 9 I HN 0.114 nan 8.210 nan 0.000 0.413 10 R N 0.546 121.064 120.500 0.029 0.000 2.115 10 R HA -0.089 4.251 4.340 0.001 0.000 0.230 10 R C 2.408 178.746 176.300 0.063 0.000 1.111 10 R CA 1.248 57.376 56.100 0.046 0.000 0.976 10 R CB -0.618 29.700 30.300 0.030 0.000 0.870 10 R HN 0.449 nan 8.270 nan 0.000 0.445 11 G N 0.340 109.185 108.800 0.074 0.000 2.450 11 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 11 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 11 G C 0.562 175.514 174.900 0.087 0.000 1.130 11 G CA 0.951 46.096 45.100 0.074 0.000 0.760 11 G HN 0.225 nan 8.290 nan 0.000 0.557 12 D N -1.115 119.377 120.400 0.153 0.000 2.997 12 D HA 0.173 4.814 4.640 0.001 0.000 0.362 12 D C 1.482 177.860 176.300 0.131 0.000 1.298 12 D CA -0.626 53.434 54.000 0.100 0.000 0.756 12 D CB 0.094 40.917 40.800 0.039 0.000 1.216 12 D HN -0.034 nan 8.370 nan 0.000 0.496 13 L N 1.092 122.370 121.223 0.092 0.000 2.013 13 L HA -0.099 4.241 4.340 0.001 0.000 0.212 13 L C 2.269 179.115 176.870 -0.039 0.000 1.073 13 L CA 1.910 56.779 54.840 0.050 0.000 0.753 13 L CB -0.321 41.755 42.059 0.029 0.000 0.890 13 L HN 0.125 nan 8.230 nan 0.000 0.432 14 R N -1.035 119.432 120.500 -0.055 0.000 2.094 14 R HA -0.167 4.174 4.340 0.001 0.000 0.239 14 R C 2.177 178.391 176.300 -0.144 0.000 1.137 14 R CA 2.432 58.473 56.100 -0.098 0.000 0.943 14 R CB -0.950 29.309 30.300 -0.069 0.000 0.850 14 R HN 0.465 nan 8.270 nan 0.000 0.433 15 T N -0.280 114.181 114.554 -0.156 0.000 2.674 15 T HA -0.141 4.210 4.350 0.001 0.000 0.265 15 T C 1.522 176.045 174.700 -0.295 0.000 1.039 15 T CA 1.730 63.692 62.100 -0.229 0.000 1.150 15 T CB -0.486 68.196 68.868 -0.309 0.000 0.864 15 T HN 0.213 nan 8.240 nan 0.000 0.427 16 Y N 1.541 121.708 120.300 -0.223 0.000 2.181 16 Y HA 0.026 4.576 4.550 0.000 0.000 0.288 16 Y C 2.735 178.219 175.900 -0.694 0.000 1.146 16 Y CA 0.483 58.357 58.100 -0.377 0.000 1.164 16 Y CB -0.968 37.304 38.460 -0.313 0.000 0.982 16 Y HN 0.201 nan 8.280 nan 0.000 0.515 17 A N -0.059 122.415 122.820 -0.576 0.000 1.877 17 A HA -0.258 4.063 4.320 0.001 0.000 0.216 17 A C 2.136 179.373 177.584 -0.579 0.000 1.186 17 A CA 1.923 53.372 52.037 -0.980 0.000 0.620 17 A CB -0.697 17.998 19.000 -0.508 0.000 0.822 17 A HN 0.539 nan 8.150 nan 0.000 0.443 18 Q N -0.569 119.030 119.800 -0.336 0.000 2.046 18 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 18 Q C 1.598 177.580 176.000 -0.031 0.000 0.975 18 Q CA 1.427 57.151 55.803 -0.130 0.000 0.836 18 Q CB -0.289 28.448 28.738 -0.002 0.000 0.896 18 Q HN 0.584 nan 8.270 nan 0.000 0.428 19 D N 0.724 121.036 120.400 -0.146 0.000 2.117 19 D HA -0.118 4.522 4.640 0.001 0.000 0.197 19 D C 1.861 178.015 176.300 -0.243 0.000 0.987 19 D CA 1.002 54.920 54.000 -0.136 0.000 0.829 19 D CB -0.114 40.611 40.800 -0.124 0.000 0.961 19 D HN 0.242 nan 8.370 nan 0.000 0.460 20 I N -0.222 120.062 120.570 -0.476 0.000 2.353 20 I HA -0.205 3.966 4.170 0.001 0.000 0.248 20 I C 2.114 178.219 176.117 -0.020 0.000 1.119 20 I CA 0.441 61.472 61.300 -0.449 0.000 1.417 20 I CB -0.100 37.531 38.000 -0.615 0.000 1.078 20 I HN -0.123 nan 8.210 nan 0.000 0.421 21 F N 1.355 121.260 119.950 -0.076 0.000 2.186 21 F HA -0.138 4.390 4.527 0.001 0.000 0.299 21 F C 2.149 178.060 175.800 0.185 0.000 1.090 21 F CA 1.494 59.574 58.000 0.133 0.000 1.307 21 F CB -0.137 38.901 39.000 0.062 0.000 1.019 21 F HN -0.108 nan 8.300 nan 0.000 0.489 22 L N -0.660 120.684 121.223 0.202 0.000 2.093 22 L HA -0.149 4.191 4.340 0.001 0.000 0.208 22 L C 2.732 179.610 176.870 0.013 0.000 1.085 22 L CA 1.038 55.933 54.840 0.091 0.000 0.755 22 L CB -1.115 40.996 42.059 0.086 0.000 0.904 22 L HN 0.149 nan 8.230 nan 0.000 0.435 23 A N -0.060 122.784 122.820 0.039 0.000 1.940 23 A HA -0.271 4.049 4.320 0.001 0.000 0.219 23 A C 2.153 179.774 177.584 0.063 0.000 1.176 23 A CA 1.617 53.684 52.037 0.051 0.000 0.631 23 A CB -0.746 18.311 19.000 0.096 0.000 0.814 23 A HN 0.422 nan 8.150 nan 0.000 0.446 24 F N 0.696 120.595 119.950 -0.085 0.000 2.084 24 F HA -0.092 4.435 4.527 0.001 0.000 0.296 24 F C 1.889 177.649 175.800 -0.067 0.000 1.111 24 F CA 1.602 59.566 58.000 -0.059 0.000 1.224 24 F CB -0.577 38.315 39.000 -0.180 0.000 0.991 24 F HN 0.131 nan 8.300 nan 0.000 0.471 25 L N 0.384 121.359 121.223 -0.414 0.000 2.042 25 L HA -0.265 4.076 4.340 0.001 0.000 0.210 25 L C 2.091 178.802 176.870 -0.264 0.000 1.076 25 L CA 1.482 56.055 54.840 -0.444 0.000 0.749 25 L CB -0.902 40.993 42.059 -0.274 0.000 0.893 25 L HN 0.225 nan 8.230 nan 0.000 0.432 26 N N -0.094 118.499 118.700 -0.179 0.000 2.409 26 N HA -0.135 4.605 4.740 0.001 0.000 0.179 26 N C 1.723 177.122 175.510 -0.185 0.000 1.032 26 N CA 0.823 53.788 53.050 -0.142 0.000 0.898 26 N CB 0.013 38.444 38.487 -0.094 0.000 0.971 26 N HN 0.359 nan 8.380 nan 0.000 0.441 27 K N -0.177 120.067 120.400 -0.259 0.000 2.186 27 K HA -0.029 4.292 4.320 0.001 0.000 0.202 27 K C -0.348 175.851 176.600 -0.667 0.000 1.052 27 K CA 0.787 56.803 56.287 -0.453 0.000 0.965 27 K CB 0.216 32.390 32.500 -0.542 0.000 0.746 27 K HN 0.049 nan 8.250 nan 0.000 0.457 28 Y N 0.198 120.381 120.300 -0.194 0.000 2.748 28 Y HA 0.292 4.843 4.550 0.001 0.000 0.359 28 Y C -2.182 173.577 175.900 -0.235 0.000 1.030 28 Y CA -2.677 55.304 58.100 -0.197 0.000 1.169 28 Y CB 1.444 39.763 38.460 -0.236 0.000 1.127 28 Y HN 0.089 nan 8.280 nan 0.000 0.644 29 P HA -0.198 nan 4.420 nan 0.000 0.217 29 P C 1.023 178.304 177.300 -0.031 0.000 1.148 29 P CA 1.736 64.801 63.100 -0.059 0.000 0.834 29 P CB 0.484 32.158 31.700 -0.044 0.000 0.783 30 D N -0.826 119.574 120.400 -0.001 0.000 2.218 30 D HA -0.141 4.499 4.640 0.001 0.000 0.204 30 D C 1.701 177.998 176.300 -0.005 0.000 0.976 30 D CA 0.879 54.876 54.000 -0.005 0.000 0.853 30 D CB -0.306 40.508 40.800 0.023 0.000 0.939 30 D HN 0.273 nan 8.370 nan 0.000 0.481 31 E N 0.512 120.727 120.200 0.026 0.000 2.274 31 E HA -0.116 4.235 4.350 0.001 0.000 0.194 31 E C 1.976 178.754 176.600 0.297 0.000 0.996 31 E CA 0.110 56.610 56.400 0.167 0.000 0.840 31 E CB -0.130 29.495 29.700 -0.125 0.000 0.772 31 E HN 0.330 nan 8.360 nan 0.000 0.491 32 R N 1.260 121.850 120.500 0.150 0.000 2.193 32 R HA -0.066 4.274 4.340 0.001 0.000 0.229 32 R C 1.963 178.410 176.300 0.245 0.000 1.110 32 R CA 0.726 56.990 56.100 0.272 0.000 0.988 32 R CB 0.038 30.416 30.300 0.129 0.000 0.871 32 R HN 0.033 nan 8.270 nan 0.000 0.458 33 R N -0.997 119.513 120.500 0.017 0.000 2.200 33 R HA -0.156 4.184 4.340 0.001 0.000 0.234 33 R C 1.119 177.293 176.300 -0.210 0.000 1.127 33 R CA 1.239 57.249 56.100 -0.150 0.000 0.989 33 R CB -0.157 29.950 30.300 -0.322 0.000 0.869 33 R HN 0.329 nan 8.270 nan 0.000 0.459 34 Y N -1.088 119.215 120.300 0.005 0.000 2.546 34 Y HA 0.076 4.626 4.550 0.001 0.000 0.287 34 Y C 0.037 175.718 175.900 -0.365 0.000 1.158 34 Y CA 0.186 58.132 58.100 -0.258 0.000 1.307 34 Y CB 0.354 38.514 38.460 -0.502 0.000 1.036 34 Y HN -0.118 nan 8.280 nan 0.000 0.532 35 F N 0.873 120.877 119.950 0.090 0.000 2.660 35 F HA 0.298 4.825 4.527 0.001 0.000 0.352 35 F C 1.077 176.777 175.800 -0.167 0.000 1.257 35 F CA -1.474 56.453 58.000 -0.121 0.000 1.200 35 F CB 0.580 39.509 39.000 -0.118 0.000 1.473 35 F HN -0.179 nan 8.300 nan 0.000 0.561 36 K N 0.251 120.651 120.400 0.001 0.000 2.218 36 K HA -0.235 4.085 4.320 0.001 0.000 0.205 36 K C 0.584 177.191 176.600 0.012 0.000 1.046 36 K CA 2.058 58.348 56.287 0.004 0.000 0.933 36 K CB -0.478 32.014 32.500 -0.014 0.000 0.728 36 K HN 0.575 nan 8.250 nan 0.000 0.454 37 N N -0.561 118.111 118.700 -0.047 0.000 2.398 37 N HA -0.066 4.675 4.740 0.001 0.000 0.188 37 N C 0.521 176.178 175.510 0.244 0.000 1.122 37 N CA 0.255 53.333 53.050 0.046 0.000 0.866 37 N CB -0.128 38.380 38.487 0.036 0.000 0.970 37 N HN 0.124 nan 8.380 nan 0.000 0.462 38 Y N -0.000 120.379 120.300 0.132 0.000 2.449 38 Y HA 0.366 4.917 4.550 0.001 0.000 0.254 38 Y C 0.580 176.509 175.900 0.049 0.000 1.140 38 Y CA -1.435 56.723 58.100 0.096 0.000 1.272 38 Y CB -0.248 38.311 38.460 0.165 0.000 1.114 38 Y HN -0.111 nan 8.280 nan 0.000 0.525 39 V N 0.678 120.709 119.914 0.195 0.000 2.763 39 V HA 0.292 4.412 4.120 0.001 0.000 0.306 39 V C 1.343 177.475 176.094 0.065 0.000 1.059 39 V CA 0.782 63.145 62.300 0.105 0.000 1.138 39 V CB 0.256 32.119 31.823 0.067 0.000 0.940 39 V HN 0.654 nan 8.190 nan 0.000 0.489 40 G N 3.555 112.376 108.800 0.035 0.000 2.198 40 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 40 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 40 G C -0.039 174.862 174.900 0.002 0.000 1.025 40 G CA 0.469 45.577 45.100 0.013 0.000 0.769 40 G HN 0.696 nan 8.290 nan 0.000 0.507 41 K N 0.234 120.629 120.400 -0.008 0.000 2.427 41 K HA 0.592 4.912 4.320 0.001 0.000 0.252 41 K C 0.562 177.113 176.600 -0.081 0.000 0.931 41 K CA -0.181 56.079 56.287 -0.044 0.000 0.793 41 K CB 1.932 34.400 32.500 -0.052 0.000 1.211 41 K HN 0.348 nan 8.250 nan 0.000 0.426 42 S N 0.672 116.319 115.700 -0.088 0.000 2.634 42 S HA 0.089 4.559 4.470 0.001 0.000 0.261 42 S C 0.511 175.021 174.600 -0.151 0.000 1.271 42 S CA -0.251 57.891 58.200 -0.097 0.000 0.985 42 S CB 0.634 63.790 63.200 -0.074 0.000 0.968 42 S HN 0.514 nan 8.310 nan 0.000 0.568 43 D N 0.409 120.728 120.400 -0.136 0.000 2.104 43 D HA -0.088 4.552 4.640 0.001 0.000 0.194 43 D C 2.114 178.306 176.300 -0.180 0.000 0.994 43 D CA 1.331 55.230 54.000 -0.168 0.000 0.830 43 D CB -0.282 40.458 40.800 -0.100 0.000 0.959 43 D HN 0.480 nan 8.370 nan 0.000 0.452 44 Q N 0.443 120.170 119.800 -0.121 0.000 2.167 44 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 44 Q C 2.021 177.951 176.000 -0.117 0.000 0.970 44 Q CA 0.858 56.602 55.803 -0.099 0.000 0.855 44 Q CB -0.118 28.581 28.738 -0.065 0.000 0.911 44 Q HN 0.545 nan 8.270 nan 0.000 0.438 45 E N 0.219 120.341 120.200 -0.130 0.000 2.072 45 E HA -0.115 4.235 4.350 0.001 0.000 0.191 45 E C 2.166 178.655 176.600 -0.186 0.000 0.985 45 E CA 0.610 56.938 56.400 -0.121 0.000 0.801 45 E CB -0.031 29.610 29.700 -0.099 0.000 0.750 45 E HN 0.270 nan 8.360 nan 0.000 0.452 46 L N 0.887 121.902 121.223 -0.346 0.000 2.056 46 L HA -0.159 4.182 4.340 0.001 0.000 0.207 46 L C 2.273 178.843 176.870 -0.499 0.000 1.078 46 L CA 1.106 55.545 54.840 -0.668 0.000 0.749 46 L CB -0.265 40.993 42.059 -1.334 0.000 0.901 46 L HN 0.010 nan 8.230 nan 0.000 0.433 47 K N -0.485 119.737 120.400 -0.296 0.000 2.360 47 K HA -0.075 4.245 4.320 0.001 0.000 0.201 47 K C 1.973 178.579 176.600 0.010 0.000 1.046 47 K CA 0.970 57.238 56.287 -0.031 0.000 0.945 47 K CB 0.006 32.489 32.500 -0.027 0.000 0.750 47 K HN 0.187 nan 8.250 nan 0.000 0.464 48 S N 0.438 116.117 115.700 -0.035 0.000 2.503 48 S HA 0.155 4.626 4.470 0.001 0.000 0.217 48 S C 0.607 175.222 174.600 0.024 0.000 0.999 48 S CA 0.100 58.297 58.200 -0.005 0.000 0.914 48 S CB 0.192 63.379 63.200 -0.022 0.000 0.782 48 S HN 0.211 nan 8.310 nan 0.000 0.520 49 M N 1.679 121.299 119.600 0.034 0.000 2.194 49 M HA 0.232 4.712 4.480 0.001 0.000 0.347 49 M C 1.415 177.799 176.300 0.140 0.000 1.439 49 M CA -0.391 54.962 55.300 0.088 0.000 1.131 49 M CB 0.861 33.524 32.600 0.106 0.000 1.733 49 M HN 0.219 nan 8.290 nan 0.000 0.467 50 A N 4.273 127.155 122.820 0.104 0.000 1.892 50 A HA -0.179 4.141 4.320 0.001 0.000 0.218 50 A C 2.126 179.782 177.584 0.121 0.000 1.188 50 A CA 1.799 53.892 52.037 0.093 0.000 0.631 50 A CB -0.385 18.654 19.000 0.066 0.000 0.822 50 A HN 0.884 nan 8.150 nan 0.000 0.447 51 K N -1.892 118.600 120.400 0.152 0.000 2.147 51 K HA -0.147 4.173 4.320 0.001 0.000 0.205 51 K C 1.704 178.454 176.600 0.250 0.000 1.049 51 K CA 1.435 57.831 56.287 0.182 0.000 0.936 51 K CB -0.279 32.336 32.500 0.192 0.000 0.722 51 K HN 0.490 nan 8.250 nan 0.000 0.446 52 F N 0.611 120.631 119.950 0.118 0.000 2.075 52 F HA -0.090 4.438 4.527 0.001 0.000 0.297 52 F C 2.034 177.834 175.800 0.000 0.000 1.113 52 F CA 1.996 60.020 58.000 0.040 0.000 1.218 52 F CB -0.865 38.054 39.000 -0.135 0.000 0.984 52 F HN 0.021 nan 8.300 nan 0.000 0.472 53 G N -0.270 108.520 108.800 -0.016 0.000 2.418 53 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 53 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 53 G C 1.340 176.153 174.900 -0.145 0.000 1.158 53 G CA 1.108 46.127 45.100 -0.135 0.000 0.771 53 G HN 0.351 nan 8.290 nan 0.000 0.545 54 D N -0.487 119.888 120.400 -0.041 0.000 2.097 54 D HA -0.111 4.530 4.640 0.001 0.000 0.195 54 D C 2.094 178.375 176.300 -0.032 0.000 0.989 54 D CA 1.205 55.194 54.000 -0.018 0.000 0.827 54 D CB -0.624 40.197 40.800 0.034 0.000 0.966 54 D HN 0.501 nan 8.370 nan 0.000 0.456 55 H N 0.649 119.659 119.070 -0.101 0.000 2.321 55 H HA -0.120 4.436 4.556 0.000 0.000 0.300 55 H C 1.886 177.077 175.328 -0.228 0.000 1.087 55 H CA 2.524 58.506 56.048 -0.110 0.000 1.319 55 H CB -0.020 29.727 29.762 -0.025 0.000 1.379 55 H HN 0.208 nan 8.280 nan 0.000 0.501 56 T N -1.176 112.900 114.554 -0.797 0.000 2.788 56 T HA -0.187 4.164 4.350 0.001 0.000 0.268 56 T C 1.936 176.415 174.700 -0.367 0.000 1.044 56 T CA 1.612 63.181 62.100 -0.884 0.000 1.139 56 T CB -0.458 67.843 68.868 -0.945 0.000 0.867 56 T HN 0.533 nan 8.240 nan 0.000 0.454 57 E N 1.228 121.268 120.200 -0.267 0.000 2.077 57 E HA -0.153 4.198 4.350 0.001 0.000 0.193 57 E C 2.265 178.828 176.600 -0.063 0.000 0.989 57 E CA 0.983 57.315 56.400 -0.113 0.000 0.800 57 E CB -0.080 29.564 29.700 -0.094 0.000 0.746 57 E HN 0.556 nan 8.360 nan 0.000 0.452 58 K N -0.059 120.279 120.400 -0.104 0.000 2.148 58 K HA -0.091 4.229 4.320 0.001 0.000 0.204 58 K C 2.112 178.665 176.600 -0.079 0.000 1.050 58 K CA 1.083 57.334 56.287 -0.060 0.000 0.942 58 K CB 0.104 32.587 32.500 -0.029 0.000 0.724 58 K HN 0.051 nan 8.250 nan 0.000 0.446 59 V N 0.670 120.472 119.914 -0.188 0.000 2.270 59 V HA -0.218 3.902 4.120 0.001 0.000 0.245 59 V C 1.884 177.830 176.094 -0.246 0.000 1.043 59 V CA 1.740 63.900 62.300 -0.233 0.000 1.014 59 V CB -0.458 31.108 31.823 -0.428 0.000 0.645 59 V HN 0.172 nan 8.190 nan 0.000 0.447 60 F N 0.694 120.547 119.950 -0.161 0.000 2.407 60 F HA -0.093 4.435 4.527 0.001 0.000 0.299 60 F C 2.266 178.040 175.800 -0.044 0.000 1.097 60 F CA 1.596 59.536 58.000 -0.101 0.000 1.422 60 F CB -0.535 38.381 39.000 -0.140 0.000 1.067 60 F HN 0.244 nan 8.300 nan 0.000 0.539 61 N N 0.785 119.534 118.700 0.083 0.000 2.106 61 N HA -0.187 4.553 4.740 0.001 0.000 0.188 61 N C 1.805 177.346 175.510 0.051 0.000 1.029 61 N CA 1.161 54.247 53.050 0.060 0.000 0.848 61 N CB -0.349 38.157 38.487 0.033 0.000 1.007 61 N HN 0.193 nan 8.380 nan 0.000 0.423 62 L N 0.394 121.636 121.223 0.032 0.000 2.093 62 L HA 0.042 4.383 4.340 0.001 0.000 0.208 62 L C 2.303 179.223 176.870 0.084 0.000 1.085 62 L CA 1.524 56.395 54.840 0.052 0.000 0.755 62 L CB -0.723 41.365 42.059 0.048 0.000 0.904 62 L HN 0.399 nan 8.230 nan 0.000 0.435 63 M N -1.697 117.935 119.600 0.054 0.000 2.108 63 M HA -0.250 4.230 4.480 0.001 0.000 0.261 63 M C 1.973 178.390 176.300 0.195 0.000 1.066 63 M CA 1.759 57.140 55.300 0.135 0.000 1.107 63 M CB -0.018 32.571 32.600 -0.018 0.000 1.356 63 M HN 0.286 nan 8.290 nan 0.000 0.406 64 M N 0.049 119.731 119.600 0.136 0.000 2.229 64 M HA -0.147 4.333 4.480 0.001 0.000 0.264 64 M C 1.740 178.083 176.300 0.071 0.000 1.063 64 M CA 1.608 56.973 55.300 0.109 0.000 1.114 64 M CB -1.331 31.321 32.600 0.087 0.000 1.387 64 M HN 0.359 nan 8.290 nan 0.000 0.420 65 E N -0.195 120.053 120.200 0.080 0.000 2.072 65 E HA -0.124 4.227 4.350 0.001 0.000 0.191 65 E C 2.162 178.817 176.600 0.091 0.000 0.985 65 E CA 1.146 57.587 56.400 0.068 0.000 0.801 65 E CB -0.086 29.652 29.700 0.063 0.000 0.750 65 E HN 0.255 nan 8.360 nan 0.000 0.452 66 V N 1.520 121.521 119.914 0.145 0.000 2.343 66 V HA -0.260 3.861 4.120 0.001 0.000 0.247 66 V C 2.350 178.582 176.094 0.229 0.000 1.051 66 V CA 1.847 64.274 62.300 0.211 0.000 1.036 66 V CB -0.683 31.322 31.823 0.303 0.000 0.654 66 V HN 0.305 nan 8.190 nan 0.000 0.451 67 A N -0.340 122.558 122.820 0.130 0.000 1.930 67 A HA -0.261 4.060 4.320 0.001 0.000 0.217 67 A C 2.045 179.596 177.584 -0.056 0.000 1.175 67 A CA 2.011 53.933 52.037 -0.191 0.000 0.627 67 A CB -0.568 18.157 19.000 -0.458 0.000 0.815 67 A HN 0.534 nan 8.150 nan 0.000 0.443 68 D N -1.046 119.339 120.400 -0.025 0.000 2.224 68 D HA -0.045 4.595 4.640 0.001 0.000 0.205 68 D C 2.048 178.370 176.300 0.036 0.000 0.965 68 D CA 0.746 54.740 54.000 -0.009 0.000 0.852 68 D CB -0.072 40.722 40.800 -0.009 0.000 0.947 68 D HN 0.351 nan 8.370 nan 0.000 0.494 69 R N -0.233 120.302 120.500 0.058 0.000 2.240 69 R HA 0.299 4.640 4.340 0.001 0.000 0.203 69 R C 0.553 176.895 176.300 0.070 0.000 1.011 69 R CA 0.296 56.432 56.100 0.061 0.000 1.007 69 R CB 0.095 30.435 30.300 0.067 0.000 0.911 69 R HN 0.032 nan 8.270 nan 0.000 0.468 70 A N -0.010 122.870 122.820 0.101 0.000 2.406 70 A HA 0.244 4.565 4.320 0.001 0.000 0.243 70 A C -0.341 177.269 177.584 0.044 0.000 1.082 70 A CA 0.248 52.345 52.037 0.100 0.000 0.786 70 A CB 0.524 19.630 19.000 0.176 0.000 1.029 70 A HN 0.184 nan 8.150 nan 0.000 0.495 71 T N 1.574 116.135 114.554 0.013 0.000 2.786 71 T HA 0.422 4.772 4.350 0.001 0.000 0.283 71 T C -0.332 174.334 174.700 -0.056 0.000 0.992 71 T CA 0.195 62.286 62.100 -0.015 0.000 0.954 71 T CB 0.820 69.681 68.868 -0.012 0.000 0.934 71 T HN 0.789 nan 8.240 nan 0.000 0.440 72 D N 1.575 121.923 120.400 -0.087 0.000 2.708 72 D HA -0.212 4.428 4.640 0.001 0.000 0.236 72 D C 0.584 176.758 176.300 -0.209 0.000 1.146 72 D CA 0.765 54.682 54.000 -0.139 0.000 0.662 72 D CB -1.298 39.447 40.800 -0.093 0.000 1.059 72 D HN 0.963 nan 8.370 nan 0.000 0.428 73 C N -2.571 116.547 119.300 -0.303 0.000 4.392 73 C HA -0.218 4.242 4.460 0.001 0.000 0.280 73 C C 0.777 175.746 174.990 -0.035 0.000 1.381 73 C CA 0.368 59.194 59.018 -0.321 0.000 1.871 73 C CB -2.233 25.217 27.740 -0.483 0.000 1.323 73 C HN 0.417 nan 8.230 nan 0.000 0.772 74 V N 2.958 122.853 119.914 -0.031 0.000 2.347 74 V HA 0.445 4.566 4.120 0.001 0.000 0.280 74 V C -1.241 174.871 176.094 0.030 0.000 1.021 74 V CA -0.983 61.300 62.300 -0.029 0.000 0.847 74 V CB 1.667 33.457 31.823 -0.055 0.000 0.990 74 V HN 0.191 nan 8.190 nan 0.000 0.444 75 P HA 0.224 nan 4.420 nan 0.000 0.274 75 P C -0.377 176.934 177.300 0.018 0.000 1.237 75 P CA -0.357 62.787 63.100 0.074 0.000 0.793 75 P CB 1.205 32.916 31.700 0.019 0.000 0.977 76 L N 1.336 122.581 121.223 0.036 0.000 2.439 76 L HA 0.109 4.449 4.340 0.001 0.000 0.269 76 L C 2.057 178.924 176.870 -0.006 0.000 1.179 76 L CA -0.315 54.533 54.840 0.013 0.000 0.828 76 L CB 0.230 42.303 42.059 0.024 0.000 1.106 76 L HN 0.447 nan 8.230 nan 0.000 0.467 77 A N 1.547 124.357 122.820 -0.017 0.000 1.972 77 A HA -0.171 4.149 4.320 0.001 0.000 0.219 77 A C 2.307 179.878 177.584 -0.021 0.000 1.169 77 A CA 1.826 53.846 52.037 -0.029 0.000 0.635 77 A CB -0.609 18.374 19.000 -0.028 0.000 0.810 77 A HN 0.901 nan 8.150 nan 0.000 0.446 78 S N 0.070 115.766 115.700 -0.007 0.000 2.382 78 S HA -0.177 4.294 4.470 0.001 0.000 0.228 78 S C 1.418 176.022 174.600 0.006 0.000 1.027 78 S CA 1.381 59.581 58.200 -0.001 0.000 0.991 78 S CB -0.440 62.763 63.200 0.006 0.000 0.823 78 S HN 0.512 nan 8.310 nan 0.000 0.469 79 D N 2.200 122.609 120.400 0.015 0.000 2.149 79 D HA 0.144 4.785 4.640 0.001 0.000 0.201 79 D C 2.285 178.592 176.300 0.011 0.000 0.972 79 D CA 1.288 55.307 54.000 0.031 0.000 0.835 79 D CB -0.585 40.252 40.800 0.060 0.000 0.966 79 D HN 0.526 nan 8.370 nan 0.000 0.476 80 A N 1.019 123.825 122.820 -0.024 0.000 1.902 80 A HA -0.208 4.113 4.320 0.001 0.000 0.217 80 A C 2.028 179.576 177.584 -0.060 0.000 1.181 80 A CA 1.390 53.384 52.037 -0.071 0.000 0.623 80 A CB -0.714 18.225 19.000 -0.102 0.000 0.818 80 A HN 0.211 nan 8.150 nan 0.000 0.443 81 N N -0.702 117.975 118.700 -0.037 0.000 2.084 81 N HA -0.150 4.590 4.740 0.001 0.000 0.190 81 N C 1.684 177.192 175.510 -0.003 0.000 1.030 81 N CA 1.985 55.019 53.050 -0.026 0.000 0.849 81 N CB -0.173 38.303 38.487 -0.019 0.000 1.012 81 N HN 0.425 nan 8.380 nan 0.000 0.423 82 T N 1.856 116.417 114.554 0.011 0.000 2.737 82 T HA -0.107 4.243 4.350 0.001 0.000 0.269 82 T C 1.972 176.708 174.700 0.061 0.000 1.040 82 T CA 0.930 63.047 62.100 0.029 0.000 1.142 82 T CB -0.116 68.774 68.868 0.035 0.000 0.861 82 T HN 0.220 nan 8.240 nan 0.000 0.456 83 L N 0.326 121.597 121.223 0.079 0.000 2.156 83 L HA -0.003 4.337 4.340 0.001 0.000 0.208 83 L C 2.573 179.575 176.870 0.220 0.000 1.095 83 L CA 0.588 55.544 54.840 0.192 0.000 0.770 83 L CB -0.474 41.652 42.059 0.112 0.000 0.914 83 L HN 0.144 nan 8.230 nan 0.000 0.439 84 V N 0.410 120.351 119.914 0.046 0.000 2.453 84 V HA -0.235 3.885 4.120 0.001 0.000 0.247 84 V C 2.230 178.360 176.094 0.060 0.000 1.048 84 V CA 1.802 64.113 62.300 0.018 0.000 1.049 84 V CB -0.539 31.253 31.823 -0.052 0.000 0.672 84 V HN 0.646 nan 8.190 nan 0.000 0.457 85 Q N -0.862 118.962 119.800 0.041 0.000 2.320 85 Q HA 0.185 4.526 4.340 0.001 0.000 0.201 85 Q C 0.744 176.754 176.000 0.017 0.000 0.910 85 Q CA -0.024 55.795 55.803 0.026 0.000 0.946 85 Q CB -0.031 28.713 28.738 0.009 0.000 1.062 85 Q HN 0.469 nan 8.270 nan 0.000 0.503 86 M N 1.802 121.412 119.600 0.018 0.000 2.238 86 M HA 0.049 4.530 4.480 0.001 0.000 0.350 86 M C 1.132 177.392 176.300 -0.066 0.000 1.321 86 M CA 0.243 55.501 55.300 -0.070 0.000 1.097 86 M CB 0.957 33.420 32.600 -0.229 0.000 1.713 86 M HN 0.101 nan 8.290 nan 0.000 0.455 87 K N 2.138 122.501 120.400 -0.062 0.000 2.152 87 K HA -0.214 4.107 4.320 0.001 0.000 0.206 87 K C 1.287 177.859 176.600 -0.048 0.000 1.048 87 K CA 1.771 58.036 56.287 -0.037 0.000 0.933 87 K CB 0.230 32.712 32.500 -0.030 0.000 0.721 87 K HN 0.639 nan 8.250 nan 0.000 0.447 88 Q N -0.866 118.861 119.800 -0.122 0.000 2.500 88 Q HA -0.090 4.250 4.340 0.001 0.000 0.213 88 Q C 0.519 176.510 176.000 -0.015 0.000 0.974 88 Q CA 1.173 56.906 55.803 -0.116 0.000 0.918 88 Q CB 0.078 28.709 28.738 -0.178 0.000 0.980 88 Q HN 0.570 nan 8.270 nan 0.000 0.505 89 H N -2.036 117.038 119.070 0.008 0.000 2.755 89 H HA 0.277 4.834 4.556 0.001 0.000 0.273 89 H C 1.362 176.699 175.328 0.015 0.000 1.055 89 H CA -0.227 55.834 56.048 0.023 0.000 1.191 89 H CB 0.843 30.672 29.762 0.112 0.000 1.536 89 H HN 0.106 nan 8.280 nan 0.000 0.529 90 S N 0.666 116.432 115.700 0.109 0.000 2.392 90 S HA -0.220 4.250 4.470 0.001 0.000 0.232 90 S C 2.177 176.811 174.600 0.056 0.000 1.041 90 S CA 1.923 60.162 58.200 0.065 0.000 1.026 90 S CB -0.124 63.098 63.200 0.037 0.000 0.845 90 S HN 0.511 nan 8.310 nan 0.000 0.465 91 S N 0.854 116.586 115.700 0.053 0.000 2.436 91 S HA 0.186 4.657 4.470 0.001 0.000 0.228 91 S C 0.722 175.342 174.600 0.033 0.000 1.014 91 S CA 0.211 58.444 58.200 0.055 0.000 0.950 91 S CB -0.359 62.879 63.200 0.064 0.000 0.784 91 S HN 0.325 nan 8.310 nan 0.000 0.504 92 L N 2.519 123.743 121.223 0.001 0.000 2.453 92 L HA 0.390 4.731 4.340 0.001 0.000 0.261 92 L C 0.764 177.667 176.870 0.053 0.000 1.179 92 L CA -0.438 54.387 54.840 -0.024 0.000 0.813 92 L CB 0.593 42.649 42.059 -0.005 0.000 1.110 92 L HN 0.218 nan 8.230 nan 0.000 0.466 93 T N -4.148 110.447 114.554 0.069 0.000 2.926 93 T HA 0.236 4.586 4.350 0.001 0.000 0.289 93 T C 0.987 175.765 174.700 0.131 0.000 1.054 93 T CA -0.076 62.066 62.100 0.070 0.000 1.015 93 T CB 1.570 70.470 68.868 0.053 0.000 1.167 93 T HN 0.739 nan 8.240 nan 0.000 0.526 94 T N -1.782 112.807 114.554 0.059 0.000 2.849 94 T HA 0.008 4.358 4.350 0.001 0.000 0.270 94 T C 2.280 177.062 174.700 0.135 0.000 1.066 94 T CA 1.450 63.587 62.100 0.062 0.000 1.130 94 T CB -1.286 67.564 68.868 -0.030 0.000 0.864 94 T HN 0.898 nan 8.240 nan 0.000 0.481 95 G N 1.849 110.701 108.800 0.088 0.000 2.442 95 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 95 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 95 G C 1.522 176.458 174.900 0.059 0.000 1.141 95 G CA 0.993 46.130 45.100 0.061 0.000 0.763 95 G HN 0.627 nan 8.290 nan 0.000 0.554 96 N N 0.047 118.793 118.700 0.077 0.000 2.188 96 N HA -0.019 4.722 4.740 0.001 0.000 0.184 96 N C 1.746 177.200 175.510 -0.093 0.000 1.018 96 N CA 0.997 54.041 53.050 -0.011 0.000 0.858 96 N CB -0.305 38.090 38.487 -0.152 0.000 0.989 96 N HN 0.410 nan 8.380 nan 0.000 0.426 97 F N 1.237 121.157 119.950 -0.049 0.000 2.206 97 F HA 0.035 4.562 4.527 0.000 0.000 0.298 97 F C 2.160 178.033 175.800 0.122 0.000 1.090 97 F CA 0.707 58.707 58.000 0.001 0.000 1.323 97 F CB -0.090 38.913 39.000 0.007 0.000 1.028 97 F HN 0.050 nan 8.300 nan 0.000 0.492 98 E N 0.546 120.886 120.200 0.233 0.000 2.077 98 E HA -0.216 4.134 4.350 0.001 0.000 0.193 98 E C 2.005 178.689 176.600 0.140 0.000 0.989 98 E CA 1.191 57.697 56.400 0.177 0.000 0.800 98 E CB -0.210 29.541 29.700 0.085 0.000 0.746 98 E HN 0.439 nan 8.360 nan 0.000 0.452 99 K N 0.544 120.946 120.400 0.002 0.000 2.097 99 K HA -0.152 4.168 4.320 0.001 0.000 0.206 99 K C 2.220 178.897 176.600 0.128 0.000 1.049 99 K CA 0.734 56.936 56.287 -0.142 0.000 0.933 99 K CB -0.162 32.010 32.500 -0.546 0.000 0.717 99 K HN 0.027 nan 8.250 nan 0.000 0.442 100 L N 0.505 121.643 121.223 -0.142 0.000 2.017 100 L HA -0.121 4.220 4.340 0.001 0.000 0.208 100 L C 1.843 178.563 176.870 -0.251 0.000 1.073 100 L CA 1.720 56.218 54.840 -0.570 0.000 0.745 100 L CB -0.480 41.013 42.059 -0.943 0.000 0.894 100 L HN 0.028 nan 8.230 nan 0.000 0.432 101 F N -1.496 118.456 119.950 0.004 0.000 2.234 101 F HA -0.125 4.402 4.527 0.000 0.000 0.299 101 F C 2.327 178.217 175.800 0.150 0.000 1.087 101 F CA 1.243 59.305 58.000 0.104 0.000 1.340 101 F CB -0.656 38.419 39.000 0.124 0.000 1.031 101 F HN -0.107 nan 8.300 nan 0.000 0.500 102 V N -0.086 120.020 119.914 0.320 0.000 2.295 102 V HA -0.313 3.808 4.120 0.001 0.000 0.246 102 V C 2.575 178.837 176.094 0.280 0.000 1.049 102 V CA 1.854 64.332 62.300 0.298 0.000 1.024 102 V CB -1.265 30.757 31.823 0.331 0.000 0.648 102 V HN 0.353 nan 8.190 nan 0.000 0.447 103 A N -0.476 122.538 122.820 0.323 0.000 1.933 103 A HA -0.191 4.130 4.320 0.001 0.000 0.218 103 A C 2.237 179.927 177.584 0.176 0.000 1.175 103 A CA 2.066 54.263 52.037 0.266 0.000 0.628 103 A CB -0.522 18.698 19.000 0.367 0.000 0.814 103 A HN 0.519 nan 8.150 nan 0.000 0.444 104 L N -0.369 120.920 121.223 0.110 0.000 2.056 104 L HA -0.112 4.229 4.340 0.001 0.000 0.207 104 L C 2.341 179.263 176.870 0.087 0.000 1.078 104 L CA 1.460 56.321 54.840 0.036 0.000 0.749 104 L CB -0.179 41.846 42.059 -0.057 0.000 0.901 104 L HN 0.186 nan 8.230 nan 0.000 0.433 105 V N 0.161 120.177 119.914 0.169 0.000 2.358 105 V HA -0.257 3.863 4.120 0.001 0.000 0.246 105 V C 2.400 178.575 176.094 0.136 0.000 1.047 105 V CA 2.090 64.495 62.300 0.175 0.000 1.035 105 V CB -0.607 31.357 31.823 0.235 0.000 0.658 105 V HN 0.503 nan 8.190 nan 0.000 0.452 106 E N -0.829 119.461 120.200 0.149 0.000 2.110 106 E HA -0.259 4.091 4.350 0.001 0.000 0.193 106 E C 2.088 178.747 176.600 0.099 0.000 0.988 106 E CA 1.657 58.127 56.400 0.117 0.000 0.804 106 E CB -0.275 29.495 29.700 0.118 0.000 0.745 106 E HN 0.771 nan 8.360 nan 0.000 0.458 107 Y N 1.240 121.540 120.300 -0.000 0.000 2.145 107 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 107 Y C 2.184 178.057 175.900 -0.045 0.000 1.145 107 Y CA 1.690 59.774 58.100 -0.027 0.000 1.148 107 Y CB -0.108 38.315 38.460 -0.063 0.000 0.981 107 Y HN -0.074 nan 8.280 nan 0.000 0.507 108 M N -0.168 119.409 119.600 -0.039 0.000 2.080 108 M HA -0.250 4.230 4.480 0.001 0.000 0.260 108 M C 2.288 178.595 176.300 0.012 0.000 1.068 108 M CA 1.993 57.205 55.300 -0.147 0.000 1.109 108 M CB -0.390 32.061 32.600 -0.248 0.000 1.342 108 M HN 0.176 nan 8.290 nan 0.000 0.405 109 R N 0.086 120.606 120.500 0.033 0.000 2.096 109 R HA -0.081 4.259 4.340 0.001 0.000 0.235 109 R C 2.234 178.537 176.300 0.006 0.000 1.127 109 R CA 1.495 57.627 56.100 0.054 0.000 0.968 109 R CB -0.448 29.892 30.300 0.066 0.000 0.861 109 R HN 0.387 nan 8.270 nan 0.000 0.440 110 A N 0.909 123.696 122.820 -0.054 0.000 2.119 110 A HA -0.011 4.310 4.320 0.001 0.000 0.216 110 A C 1.232 178.740 177.584 -0.126 0.000 1.152 110 A CA 0.528 52.517 52.037 -0.080 0.000 0.708 110 A CB -0.170 18.779 19.000 -0.085 0.000 0.805 110 A HN 0.384 nan 8.150 nan 0.000 0.460 111 S N -1.385 114.201 115.700 -0.191 0.000 2.626 111 S HA 0.440 4.910 4.470 0.001 0.000 0.257 111 S C 1.308 175.892 174.600 -0.027 0.000 1.288 111 S CA 0.040 58.147 58.200 -0.154 0.000 0.980 111 S CB 0.865 63.976 63.200 -0.149 0.000 0.975 111 S HN 0.457 nan 8.310 nan 0.000 0.577 112 G N -0.711 108.087 108.800 -0.004 0.000 2.492 112 G HA2 0.093 4.053 3.960 0.001 0.000 0.214 112 G HA3 0.093 4.053 3.960 0.001 0.000 0.214 112 G C 0.534 175.430 174.900 -0.008 0.000 1.147 112 G CA -0.169 44.930 45.100 -0.002 0.000 0.809 112 G HN 0.632 nan 8.290 nan 0.000 0.533 113 Q N 1.048 120.839 119.800 -0.016 0.000 2.523 113 Q HA 0.037 4.377 4.340 0.001 0.000 0.283 113 Q C 0.516 176.417 176.000 -0.165 0.000 1.140 113 Q CA 0.620 56.319 55.803 -0.174 0.000 0.981 113 Q CB 0.407 28.866 28.738 -0.464 0.000 1.310 113 Q HN 0.331 nan 8.270 nan 0.000 0.483 114 S N 0.691 116.238 115.700 -0.254 0.000 3.334 114 S HA 0.393 4.863 4.470 0.001 0.000 0.188 114 S C -0.283 174.249 174.600 -0.113 0.000 1.404 114 S CA -0.671 57.461 58.200 -0.114 0.000 1.040 114 S CB -0.551 62.605 63.200 -0.073 0.000 1.352 114 S HN 0.301 nan 8.310 nan 0.000 0.501 115 F N 1.640 121.625 119.950 0.059 0.000 2.410 115 F HA 0.277 4.805 4.527 0.001 0.000 0.334 115 F C 1.207 177.118 175.800 0.185 0.000 1.134 115 F CA -0.660 57.404 58.000 0.107 0.000 1.227 115 F CB 0.551 39.579 39.000 0.047 0.000 1.194 115 F HN 0.290 nan 8.300 nan 0.000 0.571 116 D N 0.874 121.588 120.400 0.523 0.000 2.741 116 D HA 0.043 4.683 4.640 0.001 0.000 0.233 116 D C 1.279 177.903 176.300 0.541 0.000 1.160 116 D CA 0.048 54.300 54.000 0.418 0.000 1.003 116 D CB 0.054 41.068 40.800 0.356 0.000 1.064 116 D HN 0.512 nan 8.370 nan 0.000 0.503 117 S N 1.670 117.635 115.700 0.442 0.000 2.402 117 S HA -0.317 4.154 4.470 0.001 0.000 0.233 117 S C 1.717 176.527 174.600 0.350 0.000 1.030 117 S CA 1.046 59.489 58.200 0.405 0.000 1.003 117 S CB -0.250 63.105 63.200 0.258 0.000 0.813 117 S HN 0.485 nan 8.310 nan 0.000 0.477 118 Q N 0.967 120.914 119.800 0.245 0.000 2.124 118 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 118 Q C 2.503 178.578 176.000 0.126 0.000 0.977 118 Q CA 1.679 57.578 55.803 0.160 0.000 0.850 118 Q CB -0.287 28.514 28.738 0.106 0.000 0.901 118 Q HN 0.643 nan 8.270 nan 0.000 0.429 119 S N -0.256 115.510 115.700 0.110 0.000 2.383 119 S HA -0.129 4.341 4.470 0.001 0.000 0.227 119 S C 1.238 175.782 174.600 -0.093 0.000 1.026 119 S CA 0.858 59.000 58.200 -0.097 0.000 0.981 119 S CB -0.249 62.830 63.200 -0.203 0.000 0.818 119 S HN 0.452 nan 8.310 nan 0.000 0.472 120 W N 1.911 123.364 121.300 0.254 0.000 2.388 120 W HA -0.042 4.618 4.660 0.000 0.000 0.294 120 W C 2.207 178.901 176.519 0.292 0.000 1.212 120 W CA 0.756 58.330 57.345 0.381 0.000 1.271 120 W CB -0.459 29.221 29.460 0.367 0.000 1.126 120 W HN 0.299 nan 8.180 nan 0.000 0.535 121 D N 0.078 120.701 120.400 0.373 0.000 2.117 121 D HA -0.158 4.483 4.640 0.001 0.000 0.197 121 D C 2.045 178.398 176.300 0.088 0.000 0.987 121 D CA 1.460 55.597 54.000 0.228 0.000 0.829 121 D CB -0.053 40.852 40.800 0.175 0.000 0.961 121 D HN -0.003 nan 8.370 nan 0.000 0.460 122 R N -0.955 119.570 120.500 0.043 0.000 2.081 122 R HA -0.099 4.242 4.340 0.001 0.000 0.235 122 R C 2.415 178.656 176.300 -0.099 0.000 1.131 122 R CA 1.236 57.306 56.100 -0.051 0.000 0.960 122 R CB -0.601 29.644 30.300 -0.092 0.000 0.856 122 R HN 0.299 nan 8.270 nan 0.000 0.436 123 F N 0.816 120.620 119.950 -0.244 0.000 2.134 123 F HA -0.119 4.409 4.527 0.000 0.000 0.299 123 F C 2.182 177.761 175.800 -0.367 0.000 1.097 123 F CA 1.690 59.516 58.000 -0.290 0.000 1.264 123 F CB -0.413 38.431 39.000 -0.259 0.000 1.001 123 F HN 0.016 nan 8.300 nan 0.000 0.479 124 G N 0.266 108.731 108.800 -0.557 0.000 2.418 124 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 124 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 124 G C 1.674 176.136 174.900 -0.731 0.000 1.158 124 G CA 0.808 45.133 45.100 -1.292 0.000 0.771 124 G HN 0.320 nan 8.290 nan 0.000 0.545 125 K N 0.323 120.500 120.400 -0.371 0.000 2.057 125 K HA -0.058 4.263 4.320 0.001 0.000 0.207 125 K C 2.323 178.759 176.600 -0.274 0.000 1.049 125 K CA 1.125 57.267 56.287 -0.243 0.000 0.931 125 K CB -0.120 32.300 32.500 -0.133 0.000 0.714 125 K HN 0.154 nan 8.250 nan 0.000 0.440 126 N N 1.137 119.651 118.700 -0.311 0.000 2.244 126 N HA -0.132 4.608 4.740 0.001 0.000 0.183 126 N C 1.734 177.031 175.510 -0.354 0.000 1.016 126 N CA 0.716 53.598 53.050 -0.280 0.000 0.866 126 N CB -0.167 38.180 38.487 -0.234 0.000 0.980 126 N HN 0.066 nan 8.380 nan 0.000 0.430 127 L N 0.986 121.874 121.223 -0.559 0.000 2.093 127 L HA -0.003 4.337 4.340 0.001 0.000 0.208 127 L C 1.949 178.580 176.870 -0.398 0.000 1.085 127 L CA 1.163 55.672 54.840 -0.552 0.000 0.755 127 L CB -0.550 41.013 42.059 -0.828 0.000 0.904 127 L HN -0.138 nan 8.230 nan 0.000 0.435 128 V N -0.986 118.707 119.914 -0.368 0.000 2.427 128 V HA -0.222 3.898 4.120 0.001 0.000 0.248 128 V C 2.548 178.516 176.094 -0.209 0.000 1.051 128 V CA 1.751 63.898 62.300 -0.255 0.000 1.048 128 V CB -0.596 31.124 31.823 -0.171 0.000 0.666 128 V HN 0.481 nan 8.190 nan 0.000 0.456 129 S N 0.221 115.803 115.700 -0.195 0.000 2.383 129 S HA -0.108 4.363 4.470 0.001 0.000 0.227 129 S C 2.203 176.713 174.600 -0.150 0.000 1.026 129 S CA 1.290 59.401 58.200 -0.149 0.000 0.981 129 S CB -0.371 62.750 63.200 -0.132 0.000 0.818 129 S HN 0.648 nan 8.310 nan 0.000 0.472 130 A N 1.401 124.113 122.820 -0.180 0.000 1.930 130 A HA 0.052 4.372 4.320 0.001 0.000 0.217 130 A C 2.059 179.541 177.584 -0.169 0.000 1.175 130 A CA 0.961 52.901 52.037 -0.160 0.000 0.627 130 A CB -0.612 18.286 19.000 -0.170 0.000 0.815 130 A HN 0.452 nan 8.150 nan 0.000 0.443 131 L N -0.837 120.250 121.223 -0.227 0.000 2.056 131 L HA -0.140 4.200 4.340 0.001 0.000 0.207 131 L C 2.899 179.661 176.870 -0.181 0.000 1.078 131 L CA 1.400 56.087 54.840 -0.255 0.000 0.749 131 L CB -0.581 41.224 42.059 -0.422 0.000 0.901 131 L HN 0.504 nan 8.230 nan 0.000 0.433 132 S N 0.238 115.845 115.700 -0.156 0.000 2.353 132 S HA -0.227 4.243 4.470 0.001 0.000 0.222 132 S C 2.254 176.801 174.600 -0.088 0.000 1.035 132 S CA 2.000 60.134 58.200 -0.109 0.000 1.025 132 S CB -0.316 62.828 63.200 -0.094 0.000 0.902 132 S HN 0.596 nan 8.310 nan 0.000 0.440 133 S N 1.145 116.792 115.700 -0.088 0.000 2.442 133 S HA 0.145 4.615 4.470 0.001 0.000 0.236 133 S C 1.757 176.318 174.600 -0.065 0.000 1.007 133 S CA 0.914 59.073 58.200 -0.069 0.000 0.965 133 S CB -0.607 62.553 63.200 -0.068 0.000 0.773 133 S HN 0.695 nan 8.310 nan 0.000 0.504 134 A N 0.634 123.406 122.820 -0.080 0.000 2.238 134 A HA 0.580 4.901 4.320 0.001 0.000 0.208 134 A C 1.662 179.210 177.584 -0.060 0.000 1.177 134 A CA 0.448 52.443 52.037 -0.070 0.000 0.804 134 A CB -0.928 18.021 19.000 -0.085 0.000 0.823 134 A HN 1.496 nan 8.150 nan 0.000 0.482 135 G N -1.669 107.095 108.800 -0.060 0.000 2.163 135 G HA2 -0.204 3.757 3.960 0.001 0.000 0.213 135 G HA3 -0.204 3.757 3.960 0.001 0.000 0.213 135 G C 0.131 175.002 174.900 -0.049 0.000 0.991 135 G CA 0.140 45.212 45.100 -0.046 0.000 0.653 135 G HN 0.548 nan 8.290 nan 0.000 0.518 136 M N 1.310 120.866 119.600 -0.072 0.000 2.180 136 M HA 0.535 5.015 4.480 0.001 0.000 0.358 136 M C 0.838 177.105 176.300 -0.055 0.000 1.233 136 M CA -0.522 54.735 55.300 -0.072 0.000 1.114 136 M CB 0.769 33.290 32.600 -0.132 0.000 1.594 136 M HN 0.209 nan 8.290 nan 0.000 0.467 137 K N 0.000 120.383 120.400 -0.029 0.000 2.780 137 K HA 0.000 4.320 4.320 0.001 0.000 0.191 137 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543