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 1s61_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.926 174.900 0.043 0.000 0.946 2 G CA 0.000 45.126 45.100 0.042 0.000 0.502 3 L N 0.409 121.667 121.223 0.058 0.000 2.012 3 L HA 0.123 4.462 4.340 -0.001 0.000 0.210 3 L C 2.640 179.525 176.870 0.025 0.000 1.073 3 L CA 1.943 56.812 54.840 0.047 0.000 0.748 3 L CB -0.955 41.130 42.059 0.043 0.000 0.891 3 L HN 0.583 nan 8.230 nan 0.000 0.431 4 L N -0.588 120.647 121.223 0.020 0.000 2.012 4 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 4 L C 2.751 179.627 176.870 0.009 0.000 1.073 4 L CA 1.944 56.791 54.840 0.012 0.000 0.748 4 L CB -1.045 41.020 42.059 0.009 0.000 0.891 4 L HN 0.568 nan 8.230 nan 0.000 0.431 5 S N -0.232 115.473 115.700 0.010 0.000 2.402 5 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 5 S C 2.074 176.676 174.600 0.004 0.000 1.021 5 S CA 0.740 58.943 58.200 0.005 0.000 0.974 5 S CB -0.140 63.062 63.200 0.004 0.000 0.800 5 S HN 0.324 nan 8.310 nan 0.000 0.484 6 R N 0.355 120.859 120.500 0.006 0.000 2.096 6 R HA 0.116 4.455 4.340 -0.001 0.000 0.235 6 R C 2.332 178.633 176.300 0.002 0.000 1.127 6 R CA 1.612 57.714 56.100 0.003 0.000 0.968 6 R CB -0.527 29.777 30.300 0.007 0.000 0.861 6 R HN 0.430 nan 8.270 nan 0.000 0.440 7 L N 0.306 121.531 121.223 0.005 0.000 2.141 7 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 7 L C 2.402 179.272 176.870 0.001 0.000 1.094 7 L CA 1.062 55.904 54.840 0.003 0.000 0.763 7 L CB -0.315 41.746 42.059 0.004 0.000 0.908 7 L HN 0.157 nan 8.230 nan 0.000 0.437 8 R N 0.611 121.112 120.500 0.001 0.000 2.120 8 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 8 R C 1.439 177.738 176.300 -0.001 0.000 1.123 8 R CA 0.950 57.050 56.100 -0.000 0.000 0.975 8 R CB -0.242 30.059 30.300 0.000 0.000 0.866 8 R HN 0.389 nan 8.270 nan 0.000 0.446 9 K N 0.763 121.162 120.400 -0.002 0.000 2.410 9 K HA 0.150 4.470 4.320 -0.001 0.000 0.200 9 K C -0.142 176.455 176.600 -0.004 0.000 1.023 9 K CA -0.184 56.101 56.287 -0.003 0.000 1.149 9 K CB 0.458 32.955 32.500 -0.005 0.000 0.859 9 K HN 0.075 nan 8.250 nan 0.000 0.514 10 R N 0.604 121.103 120.500 -0.003 0.000 3.627 10 R HA -0.179 4.161 4.340 -0.001 0.000 0.281 10 R C -0.596 175.701 176.300 -0.005 0.000 1.140 10 R CA 0.791 56.889 56.100 -0.003 0.000 0.761 10 R CB -2.242 28.056 30.300 -0.004 0.000 1.181 10 R HN 0.359 nan 8.270 nan 0.000 0.472 11 E N 1.644 121.841 120.200 -0.005 0.000 2.371 11 E HA 0.292 4.642 4.350 -0.001 0.000 0.257 11 E C -1.605 174.992 176.600 -0.005 0.000 1.134 11 E CA -1.534 54.862 56.400 -0.007 0.000 0.919 11 E CB 0.652 30.347 29.700 -0.009 0.000 1.025 11 E HN 0.069 nan 8.360 nan 0.000 0.438 12 P HA 0.258 nan 4.420 nan 0.000 0.276 12 P C -0.116 177.182 177.300 -0.003 0.000 1.244 12 P CA -0.214 62.883 63.100 -0.006 0.000 0.801 12 P CB 0.714 32.409 31.700 -0.009 0.000 1.006 13 I N 1.329 121.898 120.570 -0.000 0.000 2.471 13 I HA 0.024 4.194 4.170 -0.001 0.000 0.286 13 I C 1.430 177.550 176.117 0.005 0.000 1.079 13 I CA -0.024 61.279 61.300 0.006 0.000 1.398 13 I CB 0.544 38.545 38.000 0.003 0.000 1.403 13 I HN 0.417 nan 8.210 nan 0.000 0.530 14 S N 6.015 121.727 115.700 0.019 0.000 2.632 14 S HA 0.345 4.815 4.470 -0.001 0.000 0.267 14 S C 1.162 175.773 174.600 0.019 0.000 1.276 14 S CA -0.753 57.457 58.200 0.015 0.000 0.998 14 S CB 1.344 64.561 63.200 0.028 0.000 0.953 14 S HN 0.536 nan 8.310 nan 0.000 0.547 15 I N 0.207 120.774 120.570 -0.005 0.000 2.208 15 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 15 I C 2.309 178.414 176.117 -0.020 0.000 1.097 15 I CA 1.835 63.118 61.300 -0.028 0.000 1.363 15 I CB -0.637 37.326 38.000 -0.061 0.000 1.051 15 I HN 0.830 nan 8.210 nan 0.000 0.413 16 Y N 2.242 122.456 120.300 -0.144 0.000 2.069 16 Y HA -0.378 4.172 4.550 -0.001 0.000 0.278 16 Y C 2.251 178.098 175.900 -0.087 0.000 1.175 16 Y CA 2.135 60.148 58.100 -0.144 0.000 1.134 16 Y CB -0.330 38.048 38.460 -0.136 0.000 0.965 16 Y HN 0.195 nan 8.280 nan 0.000 0.498 17 D N 0.017 120.453 120.400 0.061 0.000 2.144 17 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 17 D C 1.958 178.209 176.300 -0.082 0.000 0.978 17 D CA 1.913 55.900 54.000 -0.021 0.000 0.833 17 D CB -0.309 40.535 40.800 0.073 0.000 0.961 17 D HN 0.638 nan 8.370 nan 0.000 0.470 18 K N 1.177 121.544 120.400 -0.056 0.000 2.400 18 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 18 K C 1.937 178.494 176.600 -0.072 0.000 1.033 18 K CA 0.383 56.638 56.287 -0.053 0.000 1.021 18 K CB -0.142 32.339 32.500 -0.031 0.000 0.808 18 K HN 0.256 nan 8.250 nan 0.000 0.505 19 I N -3.774 116.733 120.570 -0.106 0.000 3.860 19 I HA 0.432 4.602 4.170 -0.001 0.000 0.319 19 I C 0.819 176.858 176.117 -0.130 0.000 1.279 19 I CA 0.262 61.499 61.300 -0.104 0.000 1.220 19 I CB 0.570 38.508 38.000 -0.103 0.000 1.027 19 I HN 0.255 nan 8.210 nan 0.000 0.428 20 G N 0.693 109.387 108.800 -0.177 0.000 2.198 20 G HA2 0.103 4.063 3.960 -0.001 0.000 0.156 20 G HA3 0.103 4.063 3.960 -0.001 0.000 0.156 20 G C 0.706 175.441 174.900 -0.276 0.000 1.012 20 G CA -0.299 44.697 45.100 -0.172 0.000 0.692 20 G HN 1.232 nan 8.290 nan 0.000 0.492 21 G N -0.332 108.140 108.800 -0.546 0.000 2.569 21 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.259 21 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.259 21 G C 0.496 175.032 174.900 -0.607 0.000 1.263 21 G CA 1.144 45.642 45.100 -1.004 0.000 0.928 21 G HN 1.695 nan 8.290 nan 0.000 0.572 22 H N 0.372 119.233 119.070 -0.348 0.000 2.352 22 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 22 H C 2.547 177.864 175.328 -0.018 0.000 1.097 22 H CA 2.472 58.513 56.048 -0.011 0.000 1.311 22 H CB 0.119 29.954 29.762 0.122 0.000 1.377 22 H HN 0.455 nan 8.280 nan 0.000 0.504 23 E N -0.010 120.245 120.200 0.092 0.000 2.204 23 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 23 E C 2.268 178.854 176.600 -0.023 0.000 0.989 23 E CA 0.835 57.270 56.400 0.059 0.000 0.824 23 E CB -0.284 29.448 29.700 0.053 0.000 0.756 23 E HN 0.651 nan 8.360 nan 0.000 0.477 24 A N 1.297 124.069 122.820 -0.080 0.000 1.898 24 A HA -0.082 4.238 4.320 -0.001 0.000 0.214 24 A C 2.171 179.724 177.584 -0.051 0.000 1.183 24 A CA 0.570 52.561 52.037 -0.076 0.000 0.622 24 A CB -0.285 18.640 19.000 -0.125 0.000 0.824 24 A HN 0.094 nan 8.150 nan 0.000 0.444 25 I N 0.424 120.941 120.570 -0.090 0.000 2.208 25 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 25 I C 2.374 178.504 176.117 0.021 0.000 1.097 25 I CA 1.563 62.862 61.300 -0.002 0.000 1.363 25 I CB -1.457 36.514 38.000 -0.047 0.000 1.051 25 I HN 0.463 nan 8.210 nan 0.000 0.413 26 E N 0.486 120.649 120.200 -0.061 0.000 2.072 26 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 26 E C 2.431 179.052 176.600 0.035 0.000 0.985 26 E CA 1.027 57.419 56.400 -0.014 0.000 0.801 26 E CB 0.047 29.735 29.700 -0.021 0.000 0.750 26 E HN 0.261 nan 8.360 nan 0.000 0.452 27 V N 0.965 120.894 119.914 0.024 0.000 2.332 27 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 27 V C 2.393 178.511 176.094 0.041 0.000 1.055 27 V CA 1.282 63.600 62.300 0.030 0.000 1.038 27 V CB -0.287 31.546 31.823 0.017 0.000 0.651 27 V HN 0.107 nan 8.190 nan 0.000 0.450 28 V N -0.572 119.370 119.914 0.046 0.000 2.270 28 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 28 V C 2.403 178.521 176.094 0.040 0.000 1.043 28 V CA 1.872 64.200 62.300 0.047 0.000 1.014 28 V CB -0.310 31.564 31.823 0.086 0.000 0.645 28 V HN 0.392 nan 8.190 nan 0.000 0.447 29 V N -0.289 119.659 119.914 0.056 0.000 2.392 29 V HA -0.292 3.828 4.120 -0.001 0.000 0.249 29 V C 2.461 178.661 176.094 0.178 0.000 1.059 29 V CA 2.167 64.515 62.300 0.080 0.000 1.051 29 V CB -0.578 31.338 31.823 0.154 0.000 0.658 29 V HN 0.604 nan 8.190 nan 0.000 0.455 30 E N -0.378 119.907 120.200 0.141 0.000 2.072 30 E HA -0.253 4.097 4.350 -0.001 0.000 0.191 30 E C 1.991 178.643 176.600 0.086 0.000 0.985 30 E CA 1.462 57.941 56.400 0.133 0.000 0.801 30 E CB -0.087 29.663 29.700 0.083 0.000 0.750 30 E HN 0.637 nan 8.360 nan 0.000 0.452 31 D N -0.227 120.208 120.400 0.059 0.000 2.144 31 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 31 D C 1.719 178.022 176.300 0.005 0.000 0.978 31 D CA 0.522 54.536 54.000 0.024 0.000 0.833 31 D CB -0.169 40.646 40.800 0.025 0.000 0.961 31 D HN 0.067 nan 8.370 nan 0.000 0.470 32 F N 0.263 120.109 119.950 -0.173 0.000 2.065 32 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 32 F C 1.693 177.270 175.800 -0.372 0.000 1.112 32 F CA 1.559 59.368 58.000 -0.319 0.000 1.212 32 F CB -0.836 37.862 39.000 -0.503 0.000 0.975 32 F HN 0.027 nan 8.300 nan 0.000 0.476 33 Y N -0.404 119.731 120.300 -0.275 0.000 2.373 33 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 33 Y C 2.480 178.173 175.900 -0.346 0.000 1.129 33 Y CA 1.059 58.892 58.100 -0.445 0.000 1.226 33 Y CB -1.058 37.232 38.460 -0.284 0.000 1.000 33 Y HN -0.086 nan 8.280 nan 0.000 0.549 34 V N 0.127 119.988 119.914 -0.089 0.000 2.255 34 V HA -0.360 3.759 4.120 -0.001 0.000 0.247 34 V C 2.369 178.341 176.094 -0.204 0.000 1.051 34 V CA 2.129 64.363 62.300 -0.109 0.000 1.018 34 V CB -0.521 31.260 31.823 -0.070 0.000 0.641 34 V HN 0.319 nan 8.190 nan 0.000 0.445 35 R N -0.575 119.749 120.500 -0.294 0.000 2.073 35 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 35 R C 2.256 178.144 176.300 -0.686 0.000 1.134 35 R CA 1.580 57.398 56.100 -0.470 0.000 0.952 35 R CB -0.602 29.408 30.300 -0.483 0.000 0.850 35 R HN 0.409 nan 8.270 nan 0.000 0.433 36 V N 1.482 120.998 119.914 -0.664 0.000 2.343 36 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 36 V C 2.201 178.159 176.094 -0.226 0.000 1.051 36 V CA 1.582 63.598 62.300 -0.473 0.000 1.036 36 V CB -0.371 31.119 31.823 -0.556 0.000 0.654 36 V HN 0.329 nan 8.190 nan 0.000 0.451 37 L N -0.149 120.941 121.223 -0.221 0.000 2.465 37 L HA -0.000 4.339 4.340 -0.001 0.000 0.224 37 L C 2.221 179.050 176.870 -0.067 0.000 1.145 37 L CA 1.029 55.806 54.840 -0.104 0.000 0.834 37 L CB -0.490 41.499 42.059 -0.117 0.000 0.944 37 L HN 0.380 nan 8.230 nan 0.000 0.451 38 A N -1.694 121.058 122.820 -0.114 0.000 2.348 38 A HA -0.007 4.312 4.320 -0.001 0.000 0.224 38 A C 0.535 178.093 177.584 -0.045 0.000 1.227 38 A CA -0.095 51.896 52.037 -0.077 0.000 0.885 38 A CB -0.032 18.907 19.000 -0.101 0.000 0.933 38 A HN 0.183 nan 8.150 nan 0.000 0.506 39 D N 0.672 121.051 120.400 -0.036 0.000 2.380 39 D HA 0.236 4.875 4.640 -0.001 0.000 0.230 39 D C -0.419 175.945 176.300 0.107 0.000 1.154 39 D CA -0.339 53.701 54.000 0.066 0.000 0.859 39 D CB 0.702 41.611 40.800 0.181 0.000 1.045 39 D HN 0.085 nan 8.370 nan 0.000 0.495 40 D N 2.536 122.990 120.400 0.090 0.000 2.384 40 D HA -0.132 4.508 4.640 -0.001 0.000 0.222 40 D C 1.377 177.755 176.300 0.129 0.000 0.976 40 D CA 0.709 54.763 54.000 0.089 0.000 0.915 40 D CB 0.166 41.002 40.800 0.060 0.000 0.896 40 D HN 0.594 nan 8.370 nan 0.000 0.523 41 Q N -0.548 119.359 119.800 0.178 0.000 2.435 41 Q HA 0.105 4.445 4.340 -0.001 0.000 0.207 41 Q C 1.523 177.743 176.000 0.366 0.000 0.956 41 Q CA 0.563 56.519 55.803 0.255 0.000 0.917 41 Q CB 0.509 29.416 28.738 0.283 0.000 0.997 41 Q HN 0.378 nan 8.270 nan 0.000 0.497 42 L N -2.034 119.398 121.223 0.349 0.000 2.854 42 L HA 0.129 4.468 4.340 -0.001 0.000 0.249 42 L C 2.085 179.255 176.870 0.501 0.000 1.091 42 L CA -0.027 55.129 54.840 0.527 0.000 0.935 42 L CB 0.036 42.345 42.059 0.416 0.000 1.367 42 L HN -0.051 nan 8.230 nan 0.000 0.524 43 S N 0.899 116.781 115.700 0.302 0.000 2.393 43 S HA -0.336 4.133 4.470 -0.001 0.000 0.234 43 S C 2.011 176.752 174.600 0.235 0.000 1.064 43 S CA 2.147 60.496 58.200 0.247 0.000 1.088 43 S CB -0.108 63.163 63.200 0.118 0.000 0.939 43 S HN 0.511 nan 8.310 nan 0.000 0.448 44 A N -0.575 122.288 122.820 0.073 0.000 2.067 44 A HA 0.147 4.467 4.320 -0.001 0.000 0.217 44 A C 1.696 179.179 177.584 -0.169 0.000 1.156 44 A CA 0.704 52.696 52.037 -0.075 0.000 0.683 44 A CB -0.695 18.200 19.000 -0.176 0.000 0.808 44 A HN 0.534 nan 8.150 nan 0.000 0.455 45 F N -1.070 118.791 119.950 -0.148 0.000 2.250 45 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 45 F C 1.235 176.699 175.800 -0.560 0.000 1.077 45 F CA 1.308 59.060 58.000 -0.413 0.000 1.348 45 F CB -0.391 38.234 39.000 -0.624 0.000 1.040 45 F HN 0.276 nan 8.300 nan 0.000 0.509 46 F N -1.863 118.164 119.950 0.129 0.000 2.641 46 F HA 0.190 4.716 4.527 -0.001 0.000 0.302 46 F C 2.020 177.821 175.800 0.001 0.000 1.098 46 F CA -0.023 58.007 58.000 0.049 0.000 1.318 46 F CB -0.672 38.347 39.000 0.031 0.000 1.035 46 F HN -0.210 nan 8.300 nan 0.000 0.551 47 S N 0.664 116.417 115.700 0.088 0.000 2.374 47 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 47 S C 2.173 176.788 174.600 0.025 0.000 1.037 47 S CA 1.752 59.975 58.200 0.039 0.000 1.024 47 S CB -0.528 62.664 63.200 -0.013 0.000 0.861 47 S HN 0.457 nan 8.310 nan 0.000 0.456 48 G N 0.436 109.242 108.800 0.009 0.000 3.448 48 G HA2 0.337 4.297 3.960 -0.001 0.000 0.261 48 G HA3 0.337 4.297 3.960 -0.001 0.000 0.261 48 G C -0.162 174.747 174.900 0.014 0.000 1.173 48 G CA -0.208 44.893 45.100 0.002 0.000 0.835 48 G HN 0.427 nan 8.290 nan 0.000 0.534 49 T N 0.146 114.728 114.554 0.046 0.000 2.824 49 T HA 0.219 4.569 4.350 -0.001 0.000 0.280 49 T C -0.028 174.690 174.700 0.029 0.000 0.995 49 T CA -0.569 61.566 62.100 0.059 0.000 1.009 49 T CB 1.591 70.556 68.868 0.163 0.000 0.955 49 T HN 0.292 nan 8.240 nan 0.000 0.452 50 N N 3.942 122.646 118.700 0.008 0.000 2.448 50 N HA 0.037 4.776 4.740 -0.001 0.000 0.250 50 N C 1.492 176.978 175.510 -0.041 0.000 1.136 50 N CA -0.598 52.444 53.050 -0.014 0.000 0.953 50 N CB 0.243 38.723 38.487 -0.010 0.000 1.251 50 N HN 0.427 nan 8.380 nan 0.000 0.502 51 M N 1.170 120.725 119.600 -0.076 0.000 2.229 51 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 51 M C 1.869 178.074 176.300 -0.159 0.000 1.063 51 M CA 1.022 56.219 55.300 -0.171 0.000 1.114 51 M CB -0.950 31.522 32.600 -0.213 0.000 1.387 51 M HN 0.481 nan 8.290 nan 0.000 0.420 52 S N 0.163 115.811 115.700 -0.088 0.000 2.370 52 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 52 S C 1.993 176.572 174.600 -0.034 0.000 1.033 52 S CA 1.278 59.445 58.200 -0.055 0.000 1.011 52 S CB -0.302 62.882 63.200 -0.028 0.000 0.852 52 S HN 0.437 nan 8.310 nan 0.000 0.457 53 R N 0.577 121.060 120.500 -0.028 0.000 2.062 53 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 53 R C 2.339 178.642 176.300 0.006 0.000 1.136 53 R CA 1.194 57.292 56.100 -0.003 0.000 0.948 53 R CB -0.506 29.794 30.300 -0.000 0.000 0.845 53 R HN 0.328 nan 8.270 nan 0.000 0.430 54 L N 1.748 122.954 121.223 -0.028 0.000 2.043 54 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 54 L C 1.778 178.652 176.870 0.006 0.000 1.075 54 L CA 1.940 56.771 54.840 -0.016 0.000 0.752 54 L CB -0.425 41.571 42.059 -0.105 0.000 0.891 54 L HN 0.095 nan 8.230 nan 0.000 0.432 55 K N -0.875 119.479 120.400 -0.077 0.000 2.057 55 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 55 K C 2.007 178.684 176.600 0.129 0.000 1.050 55 K CA 1.122 57.427 56.287 0.030 0.000 0.935 55 K CB -0.693 31.792 32.500 -0.025 0.000 0.715 55 K HN 0.545 nan 8.250 nan 0.000 0.439 56 G N 1.248 110.105 108.800 0.095 0.000 2.422 56 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 56 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 56 G C 1.444 176.450 174.900 0.175 0.000 1.146 56 G CA 0.881 46.055 45.100 0.124 0.000 0.769 56 G HN 0.116 nan 8.290 nan 0.000 0.547 57 K N -0.156 120.353 120.400 0.182 0.000 2.026 57 K HA -0.017 4.303 4.320 -0.001 0.000 0.208 57 K C 2.562 179.401 176.600 0.399 0.000 1.048 57 K CA 1.319 57.772 56.287 0.276 0.000 0.929 57 K CB -0.321 32.323 32.500 0.241 0.000 0.713 57 K HN 0.304 nan 8.250 nan 0.000 0.439 58 Q N 0.090 120.094 119.800 0.338 0.000 2.119 58 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 58 Q C 1.784 177.998 176.000 0.357 0.000 0.972 58 Q CA 1.271 57.293 55.803 0.364 0.000 0.847 58 Q CB -0.176 28.800 28.738 0.397 0.000 0.903 58 Q HN 0.089 nan 8.270 nan 0.000 0.433 59 V N 0.770 120.859 119.914 0.291 0.000 2.324 59 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 59 V C 1.998 178.243 176.094 0.252 0.000 1.060 59 V CA 2.379 64.820 62.300 0.236 0.000 1.042 59 V CB -0.505 31.406 31.823 0.146 0.000 0.650 59 V HN 0.451 nan 8.190 nan 0.000 0.450 60 E N -0.901 119.477 120.200 0.297 0.000 2.047 60 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 60 E C 1.990 178.771 176.600 0.302 0.000 0.987 60 E CA 1.485 58.067 56.400 0.303 0.000 0.799 60 E CB -0.254 29.661 29.700 0.358 0.000 0.752 60 E HN 0.608 nan 8.360 nan 0.000 0.449 61 F N 0.516 120.613 119.950 0.245 0.000 2.075 61 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 61 F C 2.029 177.876 175.800 0.077 0.000 1.113 61 F CA 1.218 59.207 58.000 -0.018 0.000 1.218 61 F CB -0.189 38.670 39.000 -0.234 0.000 0.984 61 F HN -0.017 nan 8.300 nan 0.000 0.472 62 F N 1.069 121.101 119.950 0.137 0.000 2.095 62 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 62 F C 2.423 178.195 175.800 -0.046 0.000 1.104 62 F CA 1.316 59.327 58.000 0.017 0.000 1.232 62 F CB -1.278 37.746 39.000 0.041 0.000 0.987 62 F HN 0.040 nan 8.300 nan 0.000 0.475 63 A N 0.075 122.903 122.820 0.013 0.000 1.908 63 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 63 A C 2.434 179.898 177.584 -0.201 0.000 1.181 63 A CA 2.177 54.194 52.037 -0.033 0.000 0.627 63 A CB -1.527 17.546 19.000 0.120 0.000 0.818 63 A HN 0.465 nan 8.150 nan 0.000 0.445 64 A N -0.473 122.220 122.820 -0.212 0.000 1.929 64 A HA 0.276 4.595 4.320 -0.001 0.000 0.216 64 A C 2.436 179.822 177.584 -0.330 0.000 1.176 64 A CA 1.698 53.573 52.037 -0.270 0.000 0.628 64 A CB -0.864 18.002 19.000 -0.223 0.000 0.816 64 A HN 1.067 nan 8.150 nan 0.000 0.444 65 A N -0.504 122.061 122.820 -0.426 0.000 2.019 65 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 65 A C 1.804 179.231 177.584 -0.261 0.000 1.164 65 A CA 1.197 53.004 52.037 -0.383 0.000 0.644 65 A CB -0.387 18.381 19.000 -0.386 0.000 0.805 65 A HN 0.448 nan 8.150 nan 0.000 0.449 66 L N -1.644 119.406 121.223 -0.288 0.000 2.628 66 L HA 0.257 4.597 4.340 -0.001 0.000 0.229 66 L C 1.456 178.248 176.870 -0.131 0.000 1.137 66 L CA 0.567 55.273 54.840 -0.223 0.000 0.909 66 L CB -0.031 41.835 42.059 -0.322 0.000 1.137 66 L HN 0.576 nan 8.230 nan 0.000 0.470 67 G N -0.094 108.594 108.800 -0.187 0.000 2.163 67 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.213 67 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.213 67 G C 0.535 175.233 174.900 -0.337 0.000 0.991 67 G CA -0.256 44.735 45.100 -0.182 0.000 0.653 67 G HN 0.480 nan 8.290 nan 0.000 0.518 68 G N 0.060 108.467 108.800 -0.655 0.000 2.572 68 G HA2 0.578 4.537 3.960 -0.001 0.000 0.261 68 G HA3 0.578 4.537 3.960 -0.001 0.000 0.261 68 G C -0.611 173.912 174.900 -0.628 0.000 1.197 68 G CA -0.349 43.934 45.100 -1.361 0.000 0.870 68 G HN 0.105 nan 8.290 nan 0.000 0.548 69 P HA 0.088 nan 4.420 nan 0.000 0.249 69 P C 0.048 177.271 177.300 -0.127 0.000 1.241 69 P CA 0.153 63.123 63.100 -0.217 0.000 0.781 69 P CB 0.353 31.973 31.700 -0.133 0.000 1.088 70 E N 2.319 122.439 120.200 -0.134 0.000 2.354 70 E HA 0.206 4.556 4.350 -0.001 0.000 0.269 70 E C -1.894 174.717 176.600 0.019 0.000 1.036 70 E CA -1.730 54.667 56.400 -0.005 0.000 0.876 70 E CB -0.160 29.582 29.700 0.069 0.000 1.009 70 E HN 0.263 nan 8.360 nan 0.000 0.416 71 P HA 0.041 nan 4.420 nan 0.000 0.278 71 P C -1.365 176.034 177.300 0.165 0.000 1.238 71 P CA -0.337 62.811 63.100 0.080 0.000 0.794 71 P CB 0.429 32.160 31.700 0.052 0.000 0.955 72 Y N 1.718 122.051 120.300 0.056 0.000 2.342 72 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 72 Y C 0.870 176.832 175.900 0.104 0.000 0.965 72 Y CA -0.347 57.819 58.100 0.111 0.000 1.159 72 Y CB 1.067 39.621 38.460 0.156 0.000 1.157 72 Y HN 0.399 nan 8.280 nan 0.000 0.486 73 T N 1.416 115.715 114.554 -0.426 0.000 3.176 73 T HA 0.458 4.808 4.350 -0.001 0.000 0.263 73 T C 0.671 175.061 174.700 -0.517 0.000 1.021 73 T CA 0.097 61.986 62.100 -0.352 0.000 0.905 73 T CB -0.292 68.493 68.868 -0.139 0.000 1.057 73 T HN 0.708 nan 8.240 nan 0.000 0.558 74 G N 0.871 108.962 108.800 -1.181 0.000 2.583 74 G HA2 0.703 4.663 3.960 -0.001 0.000 0.280 74 G HA3 0.703 4.663 3.960 -0.001 0.000 0.280 74 G C -0.220 174.498 174.900 -0.303 0.000 1.376 74 G CA -0.621 44.088 45.100 -0.651 0.000 1.043 74 G HN 0.596 nan 8.290 nan 0.000 0.538 75 A N -0.452 122.396 122.820 0.046 0.000 2.264 75 A HA 0.764 5.084 4.320 -0.001 0.000 0.304 75 A C -2.317 175.442 177.584 0.292 0.000 1.100 75 A CA -1.135 50.983 52.037 0.134 0.000 0.839 75 A CB 0.268 19.317 19.000 0.082 0.000 1.121 75 A HN 0.441 nan 8.150 nan 0.000 0.496 76 P HA 0.067 nan 4.420 nan 0.000 0.268 76 P C 0.953 178.349 177.300 0.161 0.000 1.205 76 P CA -0.204 63.019 63.100 0.206 0.000 0.771 76 P CB 0.308 32.092 31.700 0.141 0.000 0.858 77 M N 2.286 121.955 119.600 0.116 0.000 2.108 77 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 77 M C 1.788 178.202 176.300 0.191 0.000 1.066 77 M CA 2.043 57.407 55.300 0.107 0.000 1.107 77 M CB -1.289 31.273 32.600 -0.064 0.000 1.356 77 M HN 0.361 nan 8.290 nan 0.000 0.406 78 K N 0.361 120.827 120.400 0.109 0.000 2.097 78 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 78 K C 1.976 178.635 176.600 0.099 0.000 1.050 78 K CA 1.367 57.709 56.287 0.093 0.000 0.938 78 K CB -0.079 32.456 32.500 0.058 0.000 0.718 78 K HN 0.373 nan 8.250 nan 0.000 0.442 79 Q N -0.445 119.408 119.800 0.090 0.000 2.083 79 Q HA -0.083 4.257 4.340 -0.001 0.000 0.198 79 Q C 2.003 178.032 176.000 0.047 0.000 0.969 79 Q CA 1.472 57.312 55.803 0.063 0.000 0.838 79 Q CB 0.102 28.874 28.738 0.057 0.000 0.900 79 Q HN 0.134 nan 8.270 nan 0.000 0.436 80 V N 0.122 120.069 119.914 0.055 0.000 2.287 80 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 80 V C 1.514 177.524 176.094 -0.140 0.000 1.053 80 V CA 2.240 64.508 62.300 -0.055 0.000 1.027 80 V CB -0.484 31.282 31.823 -0.095 0.000 0.646 80 V HN 0.400 nan 8.190 nan 0.000 0.447 81 H N -1.595 117.478 119.070 0.005 0.000 2.520 81 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 81 H C 1.440 176.771 175.328 0.004 0.000 0.990 81 H CA 0.016 56.062 56.048 -0.003 0.000 1.288 81 H CB 0.073 29.834 29.762 -0.002 0.000 1.446 81 H HN 0.434 nan 8.280 nan 0.000 0.538 82 Q N 0.460 120.322 119.800 0.104 0.000 2.315 82 Q HA 0.075 4.415 4.340 -0.001 0.000 0.289 82 Q C 0.868 176.893 176.000 0.041 0.000 1.044 82 Q CA 0.940 56.782 55.803 0.065 0.000 0.920 82 Q CB 0.265 29.033 28.738 0.050 0.000 1.214 82 Q HN 0.684 nan 8.270 nan 0.000 0.392 83 G N 3.610 112.435 108.800 0.041 0.000 2.253 83 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 83 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 83 G C 0.715 175.638 174.900 0.037 0.000 0.998 83 G CA 0.413 45.532 45.100 0.031 0.000 0.621 83 G HN 0.723 nan 8.290 nan 0.000 0.524 84 R N 0.729 121.260 120.500 0.052 0.000 2.310 84 R HA 0.372 4.712 4.340 -0.001 0.000 0.202 84 R C 1.842 178.231 176.300 0.149 0.000 0.933 84 R CA 0.678 56.822 56.100 0.074 0.000 1.054 84 R CB 0.036 30.366 30.300 0.051 0.000 0.985 84 R HN 1.319 nan 8.270 nan 0.000 0.489 85 G N 2.107 110.983 108.800 0.127 0.000 2.198 85 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 85 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 85 G C 0.060 175.105 174.900 0.241 0.000 1.042 85 G CA -0.133 45.065 45.100 0.162 0.000 0.791 85 G HN 0.269 nan 8.290 nan 0.000 0.502 86 I N 1.980 122.650 120.570 0.166 0.000 2.352 86 I HA 0.378 4.547 4.170 -0.001 0.000 0.290 86 I C 1.275 177.547 176.117 0.257 0.000 1.036 86 I CA 0.100 61.474 61.300 0.123 0.000 1.336 86 I CB 1.039 39.018 38.000 -0.035 0.000 1.407 86 I HN 0.321 nan 8.210 nan 0.000 0.497 87 T N 2.621 117.486 114.554 0.520 0.000 2.912 87 T HA 0.256 4.606 4.350 -0.001 0.000 0.280 87 T C 1.040 175.854 174.700 0.190 0.000 0.989 87 T CA -0.853 61.406 62.100 0.265 0.000 0.995 87 T CB 1.423 70.392 68.868 0.168 0.000 1.077 87 T HN 0.377 nan 8.240 nan 0.000 0.531 88 M N 0.403 120.061 119.600 0.098 0.000 2.149 88 M HA -0.040 4.439 4.480 -0.001 0.000 0.261 88 M C 2.026 178.401 176.300 0.126 0.000 1.064 88 M CA 1.624 56.972 55.300 0.080 0.000 1.102 88 M CB -1.995 30.617 32.600 0.020 0.000 1.369 88 M HN 1.044 nan 8.290 nan 0.000 0.408 89 H N -1.067 117.977 119.070 -0.044 0.000 2.290 89 H HA -0.185 4.371 4.556 -0.001 0.000 0.298 89 H C 1.874 177.148 175.328 -0.090 0.000 1.087 89 H CA 2.742 58.724 56.048 -0.110 0.000 1.291 89 H CB -0.242 29.385 29.762 -0.225 0.000 1.369 89 H HN 0.567 nan 8.280 nan 0.000 0.492 90 H N -1.527 117.618 119.070 0.124 0.000 2.321 90 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 90 H C 1.989 177.297 175.328 -0.033 0.000 1.087 90 H CA 1.319 57.369 56.048 0.004 0.000 1.319 90 H CB -0.415 29.325 29.762 -0.037 0.000 1.379 90 H HN 0.372 nan 8.280 nan 0.000 0.501 91 F N 1.384 121.342 119.950 0.013 0.000 2.161 91 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 91 F C 2.228 177.998 175.800 -0.050 0.000 1.089 91 F CA 1.394 59.380 58.000 -0.024 0.000 1.282 91 F CB -0.122 38.862 39.000 -0.026 0.000 1.010 91 F HN -0.003 nan 8.300 nan 0.000 0.485 92 S N 0.525 116.284 115.700 0.098 0.000 2.406 92 S HA -0.073 4.397 4.470 -0.001 0.000 0.228 92 S C 2.076 176.576 174.600 -0.168 0.000 1.020 92 S CA 1.044 59.236 58.200 -0.014 0.000 0.965 92 S CB -0.375 62.830 63.200 0.007 0.000 0.798 92 S HN 0.353 nan 8.310 nan 0.000 0.488 93 L N 1.036 122.126 121.223 -0.221 0.000 2.056 93 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 93 L C 2.336 179.010 176.870 -0.326 0.000 1.078 93 L CA 0.869 55.530 54.840 -0.299 0.000 0.749 93 L CB -0.715 41.191 42.059 -0.256 0.000 0.901 93 L HN 0.199 nan 8.230 nan 0.000 0.433 94 V N 0.275 120.083 119.914 -0.177 0.000 2.287 94 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 94 V C 2.775 178.817 176.094 -0.086 0.000 1.053 94 V CA 1.940 64.198 62.300 -0.070 0.000 1.027 94 V CB -0.954 30.814 31.823 -0.091 0.000 0.646 94 V HN 0.501 nan 8.190 nan 0.000 0.447 95 A N 0.412 123.060 122.820 -0.286 0.000 1.933 95 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 95 A C 2.398 179.898 177.584 -0.141 0.000 1.175 95 A CA 1.923 53.808 52.037 -0.254 0.000 0.628 95 A CB -1.147 17.691 19.000 -0.269 0.000 0.814 95 A HN 0.552 nan 8.150 nan 0.000 0.444 96 G N -1.478 107.218 108.800 -0.174 0.000 2.408 96 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 96 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 96 G C 1.466 176.305 174.900 -0.102 0.000 1.150 96 G CA 1.061 46.062 45.100 -0.165 0.000 0.776 96 G HN 0.641 nan 8.290 nan 0.000 0.542 97 H N -0.135 118.942 119.070 0.011 0.000 2.423 97 H HA 0.112 4.668 4.556 -0.000 0.000 0.297 97 H C 2.527 177.942 175.328 0.146 0.000 1.075 97 H CA 0.478 56.555 56.048 0.049 0.000 1.342 97 H CB -0.382 29.358 29.762 -0.035 0.000 1.395 97 H HN 0.216 nan 8.280 nan 0.000 0.530 98 L N 0.240 121.598 121.223 0.226 0.000 1.994 98 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 98 L C 2.533 179.374 176.870 -0.048 0.000 1.071 98 L CA 1.310 56.091 54.840 -0.098 0.000 0.745 98 L CB -0.471 41.355 42.059 -0.389 0.000 0.892 98 L HN 0.229 nan 8.230 nan 0.000 0.431 99 A N -0.526 122.276 122.820 -0.030 0.000 1.978 99 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 99 A C 1.790 179.382 177.584 0.013 0.000 1.170 99 A CA 2.001 54.030 52.037 -0.013 0.000 0.636 99 A CB -0.505 18.483 19.000 -0.020 0.000 0.810 99 A HN 0.487 nan 8.150 nan 0.000 0.448 100 D N -0.104 120.320 120.400 0.040 0.000 2.149 100 D HA 0.038 4.678 4.640 -0.001 0.000 0.201 100 D C 2.211 178.538 176.300 0.045 0.000 0.972 100 D CA 1.330 55.360 54.000 0.050 0.000 0.835 100 D CB -0.387 40.464 40.800 0.085 0.000 0.966 100 D HN 0.423 nan 8.370 nan 0.000 0.476 101 A N 0.574 123.428 122.820 0.056 0.000 1.930 101 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 101 A C 2.313 179.911 177.584 0.024 0.000 1.175 101 A CA 0.796 52.859 52.037 0.043 0.000 0.627 101 A CB -0.641 18.397 19.000 0.063 0.000 0.815 101 A HN 0.185 nan 8.150 nan 0.000 0.443 102 L N -0.935 120.298 121.223 0.017 0.000 2.156 102 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 102 L C 2.709 179.587 176.870 0.013 0.000 1.095 102 L CA 1.473 56.325 54.840 0.019 0.000 0.770 102 L CB -0.664 41.410 42.059 0.024 0.000 0.914 102 L HN 0.306 nan 8.230 nan 0.000 0.439 103 T N 0.006 114.568 114.554 0.013 0.000 2.708 103 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 103 T C 2.066 176.772 174.700 0.010 0.000 1.037 103 T CA 1.380 63.486 62.100 0.010 0.000 1.146 103 T CB -0.276 68.599 68.868 0.011 0.000 0.865 103 T HN 0.429 nan 8.240 nan 0.000 0.435 104 A N 1.452 124.280 122.820 0.013 0.000 1.948 104 A HA 0.062 4.381 4.320 -0.001 0.000 0.220 104 A C 2.473 180.061 177.584 0.008 0.000 1.177 104 A CA 1.862 53.906 52.037 0.011 0.000 0.636 104 A CB -0.925 18.083 19.000 0.014 0.000 0.815 104 A HN 0.528 nan 8.150 nan 0.000 0.449 105 A N -2.145 120.680 122.820 0.009 0.000 2.206 105 A HA 0.399 4.718 4.320 -0.001 0.000 0.211 105 A C 1.781 179.365 177.584 -0.001 0.000 1.158 105 A CA 1.271 53.310 52.037 0.004 0.000 0.761 105 A CB -0.835 18.168 19.000 0.006 0.000 0.801 105 A HN 1.946 nan 8.150 nan 0.000 0.473 106 G N -1.819 106.981 108.800 -0.000 0.000 2.144 106 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.218 106 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.218 106 G C 0.078 174.974 174.900 -0.006 0.000 0.988 106 G CA -0.009 45.089 45.100 -0.004 0.000 0.659 106 G HN 0.716 nan 8.290 nan 0.000 0.522 107 V N 2.214 122.124 119.914 -0.005 0.000 2.488 107 V HA 0.363 4.483 4.120 -0.001 0.000 0.277 107 V C -1.204 174.887 176.094 -0.006 0.000 1.046 107 V CA -1.244 61.051 62.300 -0.009 0.000 0.986 107 V CB 1.085 32.905 31.823 -0.006 0.000 0.989 107 V HN 0.161 nan 8.190 nan 0.000 0.475 108 P HA 0.023 nan 4.420 nan 0.000 0.263 108 P C 1.010 178.308 177.300 -0.004 0.000 1.175 108 P CA 0.436 63.533 63.100 -0.006 0.000 0.761 108 P CB 0.480 32.175 31.700 -0.008 0.000 0.794 109 S N 2.052 117.750 115.700 -0.002 0.000 2.372 109 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 109 S C 1.534 176.134 174.600 -0.001 0.000 1.044 109 S CA 1.589 59.789 58.200 -0.001 0.000 1.050 109 S CB -0.502 62.698 63.200 -0.001 0.000 0.901 109 S HN 0.604 nan 8.310 nan 0.000 0.447 110 E N -0.063 120.136 120.200 -0.002 0.000 2.153 110 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 110 E C 2.064 178.662 176.600 -0.003 0.000 0.988 110 E CA 1.396 57.794 56.400 -0.002 0.000 0.811 110 E CB -0.217 29.480 29.700 -0.004 0.000 0.746 110 E HN 0.442 nan 8.360 nan 0.000 0.466 111 T N 1.056 115.607 114.554 -0.005 0.000 2.904 111 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 111 T C 1.919 176.617 174.700 -0.003 0.000 1.059 111 T CA 0.484 62.579 62.100 -0.008 0.000 1.137 111 T CB -0.022 68.838 68.868 -0.014 0.000 0.879 111 T HN 0.104 nan 8.240 nan 0.000 0.467 112 I N 1.192 121.763 120.570 0.002 0.000 2.226 112 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 112 I C 2.683 178.806 176.117 0.010 0.000 1.100 112 I CA 1.105 62.410 61.300 0.008 0.000 1.374 112 I CB -0.584 37.420 38.000 0.006 0.000 1.057 112 I HN 0.213 nan 8.210 nan 0.000 0.413 113 T N -0.139 114.419 114.554 0.006 0.000 2.788 113 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 113 T C 1.786 176.492 174.700 0.010 0.000 1.044 113 T CA 1.656 63.761 62.100 0.008 0.000 1.139 113 T CB -0.246 68.624 68.868 0.005 0.000 0.867 113 T HN 0.435 nan 8.240 nan 0.000 0.454 114 E N 0.530 120.733 120.200 0.005 0.000 2.077 114 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 114 E C 2.122 178.727 176.600 0.008 0.000 0.989 114 E CA 1.025 57.426 56.400 0.003 0.000 0.800 114 E CB -0.229 29.468 29.700 -0.005 0.000 0.746 114 E HN 0.491 nan 8.360 nan 0.000 0.452 115 I N 0.810 121.387 120.570 0.013 0.000 2.179 115 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 115 I C 2.400 178.552 176.117 0.057 0.000 1.088 115 I CA 0.866 62.186 61.300 0.032 0.000 1.357 115 I CB -0.218 37.815 38.000 0.055 0.000 1.051 115 I HN 0.234 nan 8.210 nan 0.000 0.409 116 L N 0.453 121.701 121.223 0.043 0.000 2.127 116 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 116 L C 2.564 179.468 176.870 0.057 0.000 1.089 116 L CA 1.444 56.311 54.840 0.045 0.000 0.757 116 L CB -1.063 41.012 42.059 0.028 0.000 0.899 116 L HN 0.350 nan 8.230 nan 0.000 0.434 117 G N -0.872 107.952 108.800 0.040 0.000 2.471 117 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.219 117 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.219 117 G C 1.506 176.429 174.900 0.039 0.000 1.125 117 G CA 0.604 45.725 45.100 0.035 0.000 0.775 117 G HN 0.240 nan 8.290 nan 0.000 0.548 118 V N 0.722 120.662 119.914 0.043 0.000 2.878 118 V HA 0.043 4.163 4.120 -0.001 0.000 0.250 118 V C 2.429 178.573 176.094 0.084 0.000 1.075 118 V CA 0.631 62.956 62.300 0.042 0.000 1.096 118 V CB 0.023 31.858 31.823 0.020 0.000 0.724 118 V HN 0.216 nan 8.190 nan 0.000 0.467 119 I N 0.515 121.155 120.570 0.117 0.000 2.731 119 I HA 0.094 4.263 4.170 -0.001 0.000 0.260 119 I C 2.628 178.893 176.117 0.247 0.000 1.138 119 I CA 1.251 62.655 61.300 0.173 0.000 1.461 119 I CB -1.496 36.580 38.000 0.127 0.000 1.128 119 I HN 0.222 nan 8.210 nan 0.000 0.438 120 A N 2.043 124.991 122.820 0.214 0.000 1.883 120 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 120 A C 0.123 177.752 177.584 0.075 0.000 1.186 120 A CA 1.810 53.995 52.037 0.247 0.000 0.624 120 A CB -2.119 16.971 19.000 0.150 0.000 0.822 120 A HN 0.262 nan 8.150 nan 0.000 0.444 121 P HA -0.174 nan 4.420 nan 0.000 0.217 121 P C 1.212 178.494 177.300 -0.029 0.000 1.148 121 P CA 0.943 64.039 63.100 -0.006 0.000 0.834 121 P CB -0.221 31.490 31.700 0.018 0.000 0.783 122 L N -1.667 119.580 121.223 0.041 0.000 2.450 122 L HA -0.118 4.221 4.340 -0.001 0.000 0.224 122 L C 2.321 179.124 176.870 -0.111 0.000 1.149 122 L CA 0.868 55.730 54.840 0.036 0.000 0.816 122 L CB -0.955 41.196 42.059 0.153 0.000 0.932 122 L HN -0.014 nan 8.230 nan 0.000 0.449 123 A N -0.104 122.484 122.820 -0.386 0.000 1.978 123 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 123 A C 2.381 179.729 177.584 -0.394 0.000 1.170 123 A CA 1.519 53.048 52.037 -0.846 0.000 0.636 123 A CB -0.686 17.508 19.000 -1.343 0.000 0.810 123 A HN 0.192 nan 8.150 nan 0.000 0.448 124 V N 0.378 120.148 119.914 -0.240 0.000 2.317 124 V HA -0.299 3.821 4.120 -0.001 0.000 0.251 124 V C 2.086 178.122 176.094 -0.097 0.000 1.065 124 V CA 2.616 64.835 62.300 -0.136 0.000 1.049 124 V CB -0.592 31.180 31.823 -0.086 0.000 0.651 124 V HN 0.547 nan 8.190 nan 0.000 0.450 125 D N -1.305 119.041 120.400 -0.090 0.000 2.240 125 D HA -0.014 4.625 4.640 -0.001 0.000 0.206 125 D C 2.014 178.279 176.300 -0.059 0.000 0.963 125 D CA 0.730 54.699 54.000 -0.051 0.000 0.863 125 D CB 0.147 40.929 40.800 -0.030 0.000 0.973 125 D HN 0.296 nan 8.370 nan 0.000 0.501 126 V N 0.734 120.571 119.914 -0.128 0.000 2.407 126 V HA -0.051 4.068 4.120 -0.001 0.000 0.245 126 V C 1.266 177.360 176.094 0.000 0.000 1.041 126 V CA 1.396 63.618 62.300 -0.130 0.000 1.040 126 V CB -0.397 31.344 31.823 -0.136 0.000 0.671 126 V HN 0.283 nan 8.190 nan 0.000 0.455 127 T N -1.435 113.087 114.554 -0.052 0.000 2.904 127 T HA 0.319 4.669 4.350 -0.001 0.000 0.290 127 T C 0.023 174.733 174.700 0.017 0.000 1.018 127 T CA -0.354 61.743 62.100 -0.006 0.000 1.075 127 T CB 1.365 70.195 68.868 -0.064 0.000 0.986 127 T HN 0.118 nan 8.240 nan 0.000 0.523 128 S N 1.725 117.456 115.700 0.053 0.000 2.415 128 S HA 0.685 5.155 4.470 -0.001 0.000 0.313 128 S C 0.430 175.054 174.600 0.040 0.000 1.067 128 S CA -0.393 57.838 58.200 0.051 0.000 1.099 128 S CB 0.149 63.394 63.200 0.075 0.000 0.991 128 S HN 1.199 nan 8.310 nan 0.000 0.491 129 G N 0.000 108.811 108.800 0.018 0.000 5.446 129 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 129 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 129 G CA 0.000 45.106 45.100 0.009 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925