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 1s03_1_H DATA FIRST_RESID 3 DATA SEQUENCE QDPIADMLTR IRNGQAANKA AVTMPSSKLK VAIANVLKEE GFIEDFKVEG DATA SEQUENCE DTKPELELTL KYFQGKAVVE SIQRVSRPGL RIYKRKDELP KVMAGLGIAV DATA SEQUENCE VSTSKGVMTD RAARQAGLGG EIICYVA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 3 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 4 D N 0.873 121.259 120.400 -0.023 0.000 2.441 4 D HA 0.374 5.014 4.640 -0.000 0.000 0.287 4 D C -2.046 174.236 176.300 -0.030 0.000 1.198 4 D CA -1.773 52.209 54.000 -0.030 0.000 0.894 4 D CB 1.410 42.187 40.800 -0.038 0.000 1.070 4 D HN 0.092 nan 8.370 nan 0.000 0.499 5 P HA -0.138 nan 4.420 nan 0.000 0.218 5 P C 1.525 178.806 177.300 -0.032 0.000 1.146 5 P CA 0.644 63.729 63.100 -0.025 0.000 0.820 5 P CB 0.382 32.069 31.700 -0.021 0.000 0.778 6 I N -0.894 119.651 120.570 -0.041 0.000 2.353 6 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 6 I C 2.209 178.295 176.117 -0.052 0.000 1.119 6 I CA 1.179 62.449 61.300 -0.050 0.000 1.417 6 I CB -1.933 36.030 38.000 -0.061 0.000 1.078 6 I HN -0.090 nan 8.210 nan 0.000 0.421 7 A N 1.070 123.860 122.820 -0.051 0.000 1.940 7 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 7 A C 2.104 179.665 177.584 -0.038 0.000 1.176 7 A CA 2.321 54.329 52.037 -0.049 0.000 0.631 7 A CB -0.950 18.022 19.000 -0.046 0.000 0.814 7 A HN 0.504 nan 8.150 nan 0.000 0.446 8 D N -1.087 119.295 120.400 -0.031 0.000 2.084 8 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 8 D C 1.970 178.256 176.300 -0.022 0.000 0.990 8 D CA 1.780 55.767 54.000 -0.022 0.000 0.826 8 D CB -0.215 40.574 40.800 -0.017 0.000 0.971 8 D HN 0.411 nan 8.370 nan 0.000 0.453 9 M N -0.238 119.345 119.600 -0.028 0.000 2.151 9 M HA -0.224 4.256 4.480 -0.000 0.000 0.256 9 M C 2.208 178.488 176.300 -0.033 0.000 1.072 9 M CA 1.630 56.912 55.300 -0.030 0.000 1.090 9 M CB -0.303 32.272 32.600 -0.042 0.000 1.294 9 M HN 0.239 nan 8.290 nan 0.000 0.415 10 L N -1.643 119.553 121.223 -0.044 0.000 2.156 10 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 10 L C 2.303 179.151 176.870 -0.036 0.000 1.095 10 L CA 1.196 56.006 54.840 -0.050 0.000 0.770 10 L CB -1.106 40.914 42.059 -0.066 0.000 0.914 10 L HN 0.337 nan 8.230 nan 0.000 0.439 11 T N -0.533 114.003 114.554 -0.029 0.000 2.821 11 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 11 T C 2.104 176.798 174.700 -0.009 0.000 1.046 11 T CA 1.164 63.252 62.100 -0.019 0.000 1.139 11 T CB -0.098 68.760 68.868 -0.017 0.000 0.871 11 T HN 0.264 nan 8.240 nan 0.000 0.454 12 R N 0.107 120.602 120.500 -0.008 0.000 2.075 12 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 12 R C 2.385 178.690 176.300 0.009 0.000 1.126 12 R CA 0.974 57.076 56.100 0.003 0.000 0.963 12 R CB -0.352 29.951 30.300 0.005 0.000 0.858 12 R HN 0.378 nan 8.270 nan 0.000 0.435 13 I N 0.147 120.716 120.570 -0.001 0.000 2.113 13 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 13 I C 2.684 178.802 176.117 0.001 0.000 1.070 13 I CA 1.242 62.541 61.300 -0.002 0.000 1.332 13 I CB -0.302 37.685 38.000 -0.020 0.000 1.044 13 I HN 0.139 nan 8.210 nan 0.000 0.402 14 R N 0.816 121.311 120.500 -0.009 0.000 2.134 14 R HA -0.262 4.078 4.340 -0.000 0.000 0.248 14 R C 2.096 178.406 176.300 0.017 0.000 1.143 14 R CA 2.356 58.454 56.100 -0.003 0.000 0.957 14 R CB -0.241 30.051 30.300 -0.012 0.000 0.867 14 R HN 0.397 nan 8.270 nan 0.000 0.441 15 N N -0.747 117.964 118.700 0.019 0.000 2.171 15 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 15 N C 1.657 177.196 175.510 0.048 0.000 1.021 15 N CA 1.366 54.433 53.050 0.028 0.000 0.854 15 N CB -0.727 37.773 38.487 0.021 0.000 0.994 15 N HN 0.374 nan 8.380 nan 0.000 0.426 16 G N 1.224 110.056 108.800 0.053 0.000 2.469 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 16 G C 1.387 176.368 174.900 0.135 0.000 1.150 16 G CA 0.637 45.787 45.100 0.084 0.000 0.763 16 G HN 0.315 nan 8.290 nan 0.000 0.561 17 Q N 0.029 119.894 119.800 0.108 0.000 2.311 17 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 17 Q C 2.866 178.969 176.000 0.171 0.000 0.954 17 Q CA 0.935 56.827 55.803 0.148 0.000 0.885 17 Q CB -0.085 28.672 28.738 0.032 0.000 0.963 17 Q HN 0.506 nan 8.270 nan 0.000 0.471 18 A N 0.601 123.484 122.820 0.105 0.000 2.067 18 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 18 A C 1.836 179.466 177.584 0.077 0.000 1.156 18 A CA 1.208 53.294 52.037 0.082 0.000 0.683 18 A CB 0.030 19.061 19.000 0.051 0.000 0.808 18 A HN 0.257 nan 8.150 nan 0.000 0.455 19 A N -0.920 121.949 122.820 0.082 0.000 2.535 19 A HA 0.348 4.668 4.320 -0.000 0.000 0.273 19 A C 0.546 178.163 177.584 0.055 0.000 1.267 19 A CA 0.093 52.164 52.037 0.057 0.000 0.940 19 A CB -0.291 18.736 19.000 0.044 0.000 1.101 19 A HN 0.362 nan 8.150 nan 0.000 0.521 20 N N 0.340 119.100 118.700 0.100 0.000 2.678 20 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 20 N C -0.483 175.026 175.510 -0.001 0.000 1.119 20 N CA 1.098 54.149 53.050 0.001 0.000 0.718 20 N CB -0.926 37.455 38.487 -0.177 0.000 1.060 20 N HN 0.583 nan 8.380 nan 0.000 0.552 21 K N 0.339 120.811 120.400 0.121 0.000 2.448 21 K HA 0.224 4.544 4.320 -0.000 0.000 0.278 21 K C 1.338 178.049 176.600 0.184 0.000 1.009 21 K CA 0.593 56.943 56.287 0.104 0.000 0.995 21 K CB 0.621 33.177 32.500 0.093 0.000 0.917 21 K HN 0.215 nan 8.250 nan 0.000 0.481 22 A N 2.499 125.393 122.820 0.124 0.000 1.968 22 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 22 A C 0.779 178.459 177.584 0.159 0.000 1.169 22 A CA 1.512 53.652 52.037 0.172 0.000 0.638 22 A CB 0.085 19.138 19.000 0.087 0.000 0.812 22 A HN 0.717 nan 8.150 nan 0.000 0.446 23 A N -1.145 121.741 122.820 0.109 0.000 2.556 23 A HA 0.636 4.956 4.320 -0.000 0.000 0.294 23 A C -0.683 176.945 177.584 0.073 0.000 1.091 23 A CA 0.049 52.139 52.037 0.087 0.000 0.704 23 A CB 1.300 20.341 19.000 0.068 0.000 1.300 23 A HN 1.268 nan 8.150 nan 0.000 0.406 24 V N -1.408 118.545 119.914 0.065 0.000 2.789 24 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 24 V C -0.351 175.772 176.094 0.047 0.000 1.073 24 V CA -0.031 62.299 62.300 0.051 0.000 0.921 24 V CB 1.257 33.107 31.823 0.045 0.000 1.009 24 V HN 1.450 nan 8.190 nan 0.000 0.426 25 T N 5.023 119.600 114.554 0.038 0.000 2.907 25 T HA 0.882 5.232 4.350 -0.000 0.000 0.292 25 T C -0.745 173.971 174.700 0.027 0.000 1.043 25 T CA -0.430 61.692 62.100 0.036 0.000 1.003 25 T CB 1.673 70.561 68.868 0.034 0.000 1.084 25 T HN 1.605 nan 8.240 nan 0.000 0.483 26 M N 1.474 121.089 119.600 0.025 0.000 2.790 26 M HA 0.567 5.047 4.480 -0.000 0.000 0.272 26 M C -3.229 173.081 176.300 0.016 0.000 1.168 26 M CA -2.067 53.243 55.300 0.017 0.000 0.829 26 M CB 1.184 33.791 32.600 0.011 0.000 1.675 26 M HN 0.252 nan 8.290 nan 0.000 0.505 27 P HA 0.152 nan 4.420 nan 0.000 0.268 27 P C -0.701 176.605 177.300 0.010 0.000 1.205 27 P CA 0.189 63.295 63.100 0.010 0.000 0.771 27 P CB 0.924 32.627 31.700 0.006 0.000 0.858 28 S N 1.639 117.348 115.700 0.014 0.000 2.652 28 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 28 S C -0.125 174.477 174.600 0.004 0.000 1.243 28 S CA -0.186 58.022 58.200 0.013 0.000 0.999 28 S CB 0.042 63.258 63.200 0.027 0.000 0.973 28 S HN 0.550 nan 8.310 nan 0.000 0.544 29 S N 2.051 117.749 115.700 -0.003 0.000 2.671 29 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 29 S C 0.288 174.883 174.600 -0.009 0.000 1.165 29 S CA -0.942 57.255 58.200 -0.005 0.000 0.822 29 S CB 1.186 64.379 63.200 -0.011 0.000 1.150 29 S HN 0.609 nan 8.310 nan 0.000 0.479 30 K N -0.341 120.056 120.400 -0.007 0.000 2.097 30 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 30 K C 1.803 178.388 176.600 -0.025 0.000 1.050 30 K CA 0.863 57.145 56.287 -0.008 0.000 0.938 30 K CB -0.664 31.836 32.500 -0.000 0.000 0.718 30 K HN 0.496 nan 8.250 nan 0.000 0.442 31 L N 2.175 123.382 121.223 -0.027 0.000 2.017 31 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 31 L C 1.948 178.781 176.870 -0.061 0.000 1.073 31 L CA 1.836 56.654 54.840 -0.037 0.000 0.745 31 L CB -0.382 41.659 42.059 -0.030 0.000 0.894 31 L HN 0.002 nan 8.230 nan 0.000 0.432 32 K N -1.260 119.104 120.400 -0.060 0.000 2.063 32 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 32 K C 1.960 178.477 176.600 -0.138 0.000 1.048 32 K CA 1.589 57.827 56.287 -0.081 0.000 0.928 32 K CB -0.349 32.118 32.500 -0.055 0.000 0.713 32 K HN 0.251 nan 8.250 nan 0.000 0.442 33 V N 1.070 120.907 119.914 -0.128 0.000 2.453 33 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 33 V C 2.260 178.190 176.094 -0.273 0.000 1.048 33 V CA 1.857 64.028 62.300 -0.214 0.000 1.049 33 V CB -0.423 31.362 31.823 -0.064 0.000 0.672 33 V HN 0.355 nan 8.190 nan 0.000 0.457 34 A N 0.109 122.840 122.820 -0.149 0.000 1.877 34 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 34 A C 2.141 179.634 177.584 -0.152 0.000 1.186 34 A CA 1.882 53.846 52.037 -0.121 0.000 0.620 34 A CB -0.510 18.454 19.000 -0.060 0.000 0.822 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 I N -0.102 120.381 120.570 -0.146 0.000 2.179 35 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 35 I C 2.958 178.963 176.117 -0.187 0.000 1.088 35 I CA 1.104 62.327 61.300 -0.129 0.000 1.357 35 I CB -0.353 37.583 38.000 -0.106 0.000 1.051 35 I HN 0.341 nan 8.210 nan 0.000 0.409 36 A N 0.790 123.418 122.820 -0.319 0.000 1.940 36 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 36 A C 2.057 179.311 177.584 -0.550 0.000 1.176 36 A CA 2.449 54.207 52.037 -0.466 0.000 0.631 36 A CB -1.033 17.526 19.000 -0.735 0.000 0.814 36 A HN 0.523 nan 8.150 nan 0.000 0.446 37 N N -0.420 117.904 118.700 -0.626 0.000 2.104 37 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 37 N C 1.425 176.925 175.510 -0.015 0.000 1.024 37 N CA 1.784 54.692 53.050 -0.236 0.000 0.853 37 N CB -0.215 38.204 38.487 -0.114 0.000 1.008 37 N HN 0.168 nan 8.380 nan 0.000 0.424 38 V N 0.092 119.984 119.914 -0.037 0.000 2.323 38 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 38 V C 2.054 178.197 176.094 0.082 0.000 1.041 38 V CA 0.911 63.229 62.300 0.029 0.000 1.025 38 V CB -0.489 31.344 31.823 0.017 0.000 0.656 38 V HN 0.307 nan 8.190 nan 0.000 0.451 39 L N 0.069 121.331 121.223 0.065 0.000 2.187 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 39 L C 2.304 179.287 176.870 0.189 0.000 1.100 39 L CA 1.841 56.777 54.840 0.159 0.000 0.765 39 L CB -0.885 41.223 42.059 0.081 0.000 0.904 39 L HN 0.292 nan 8.230 nan 0.000 0.437 40 K N -0.580 119.908 120.400 0.147 0.000 2.044 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 40 K C 1.929 178.596 176.600 0.111 0.000 1.049 40 K CA 0.979 57.367 56.287 0.168 0.000 0.945 40 K CB 0.102 32.774 32.500 0.287 0.000 0.724 40 K HN 0.298 nan 8.250 nan 0.000 0.440 41 E N 0.511 120.775 120.200 0.105 0.000 2.118 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 41 E C 0.538 177.160 176.600 0.036 0.000 0.992 41 E CA 0.947 57.388 56.400 0.068 0.000 0.804 41 E CB 0.170 29.910 29.700 0.067 0.000 0.741 41 E HN 0.183 nan 8.360 nan 0.000 0.458 42 E N -0.196 120.036 120.200 0.054 0.000 2.304 42 E HA 0.104 4.454 4.350 -0.000 0.000 0.212 42 E C 0.682 177.131 176.600 -0.252 0.000 1.185 42 E CA 0.260 56.651 56.400 -0.014 0.000 1.326 42 E CB 0.025 29.820 29.700 0.158 0.000 1.283 42 E HN 0.352 nan 8.360 nan 0.000 0.440 43 G N 0.685 109.374 108.800 -0.185 0.000 2.244 43 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.274 43 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.274 43 G C 0.634 175.318 174.900 -0.359 0.000 1.002 43 G CA 0.657 45.593 45.100 -0.273 0.000 0.740 43 G HN 0.370 nan 8.290 nan 0.000 0.516 44 F N 0.134 120.094 119.950 0.016 0.000 2.619 44 F HA 0.388 4.915 4.527 0.000 0.000 0.293 44 F C 1.634 177.425 175.800 -0.015 0.000 1.119 44 F CA 0.606 58.604 58.000 -0.003 0.000 1.445 44 F CB 0.196 39.192 39.000 -0.006 0.000 1.119 44 F HN 0.424 nan 8.300 nan 0.000 0.573 45 I N -4.115 116.546 120.570 0.152 0.000 2.969 45 I HA 0.425 4.595 4.170 -0.000 0.000 0.307 45 I C 0.773 176.939 176.117 0.081 0.000 1.149 45 I CA -0.834 60.527 61.300 0.101 0.000 1.008 45 I CB 2.042 40.117 38.000 0.126 0.000 1.232 45 I HN -0.219 nan 8.210 nan 0.000 0.435 46 E N 0.836 121.074 120.200 0.062 0.000 2.016 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 46 E C -0.314 176.321 176.600 0.058 0.000 0.985 46 E CA 1.376 57.805 56.400 0.049 0.000 0.802 46 E CB 0.364 30.088 29.700 0.040 0.000 0.762 46 E HN 0.756 nan 8.360 nan 0.000 0.448 47 D N -2.429 118.015 120.400 0.074 0.000 2.599 47 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 47 D C -1.672 174.715 176.300 0.145 0.000 1.232 47 D CA -0.640 53.382 54.000 0.038 0.000 0.819 47 D CB 1.241 42.010 40.800 -0.051 0.000 1.401 47 D HN 0.011 nan 8.370 nan 0.000 0.429 48 F N -0.656 119.305 119.950 0.019 0.000 2.588 48 F HA 0.762 5.290 4.527 0.000 0.000 0.314 48 F C -0.817 174.992 175.800 0.015 0.000 1.069 48 F CA -0.935 57.076 58.000 0.018 0.000 0.931 48 F CB 1.529 40.541 39.000 0.019 0.000 1.260 48 F HN 0.233 nan 8.300 nan 0.000 0.465 49 K N 1.119 121.567 120.400 0.080 0.000 2.533 49 K HA 0.795 5.114 4.320 -0.000 0.000 0.272 49 K C -2.244 174.417 176.600 0.102 0.000 0.985 49 K CA -1.030 55.265 56.287 0.013 0.000 0.876 49 K CB 2.422 34.886 32.500 -0.061 0.000 1.452 49 K HN 0.601 nan 8.250 nan 0.000 0.439 50 V N 0.797 120.759 119.914 0.080 0.000 2.459 50 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 50 V C -0.450 175.669 176.094 0.040 0.000 1.029 50 V CA -0.620 61.724 62.300 0.073 0.000 0.874 50 V CB 1.370 33.245 31.823 0.086 0.000 0.985 50 V HN 0.817 nan 8.190 nan 0.000 0.438 51 E N 2.521 122.742 120.200 0.035 0.000 2.266 51 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 51 E C 0.058 176.670 176.600 0.021 0.000 0.879 51 E CA 0.253 56.667 56.400 0.023 0.000 0.762 51 E CB 2.181 31.893 29.700 0.020 0.000 1.199 51 E HN 1.107 nan 8.360 nan 0.000 0.422 52 G N 3.415 112.224 108.800 0.016 0.000 2.846 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.660 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.660 52 G C 0.072 174.981 174.900 0.015 0.000 1.464 52 G CA 0.097 45.205 45.100 0.014 0.000 0.891 52 G HN 0.669 nan 8.290 nan 0.000 0.552 53 D N -1.263 119.144 120.400 0.013 0.000 2.615 53 D HA 0.032 4.672 4.640 -0.000 0.000 0.259 53 D C 2.785 179.092 176.300 0.011 0.000 0.999 53 D CA 2.162 56.170 54.000 0.012 0.000 0.938 53 D CB -0.175 40.631 40.800 0.010 0.000 1.121 53 D HN 0.740 nan 8.370 nan 0.000 0.487 54 T N -0.531 114.029 114.554 0.010 0.000 2.668 54 T HA -0.144 4.206 4.350 -0.000 0.000 0.262 54 T C 0.906 175.612 174.700 0.009 0.000 1.045 54 T CA 0.888 62.993 62.100 0.009 0.000 1.152 54 T CB -0.420 68.453 68.868 0.007 0.000 0.864 54 T HN 0.118 nan 8.240 nan 0.000 0.419 55 K N 2.428 122.834 120.400 0.010 0.000 2.354 55 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 55 K C -3.279 173.330 176.600 0.014 0.000 1.062 55 K CA -2.195 54.099 56.287 0.011 0.000 0.971 55 K CB 1.291 33.797 32.500 0.010 0.000 1.305 55 K HN 0.099 nan 8.250 nan 0.000 0.449 56 P HA 0.014 nan 4.420 nan 0.000 0.270 56 P C -0.868 176.446 177.300 0.024 0.000 1.242 56 P CA -0.071 63.043 63.100 0.022 0.000 0.768 56 P CB 0.609 32.324 31.700 0.024 0.000 0.820 57 E N 1.918 122.134 120.200 0.027 0.000 2.266 57 E HA 0.384 4.734 4.350 -0.000 0.000 0.277 57 E C -0.697 175.929 176.600 0.044 0.000 1.018 57 E CA -0.798 55.620 56.400 0.030 0.000 0.840 57 E CB 0.817 30.534 29.700 0.027 0.000 1.082 57 E HN 0.250 nan 8.360 nan 0.000 0.395 58 L N 2.651 123.903 121.223 0.047 0.000 2.296 58 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 58 L C -0.803 176.112 176.870 0.075 0.000 1.023 58 L CA -0.045 54.838 54.840 0.072 0.000 0.812 58 L CB 1.378 43.474 42.059 0.061 0.000 1.223 58 L HN 0.469 nan 8.230 nan 0.000 0.421 59 E N 5.114 125.372 120.200 0.096 0.000 2.133 59 E HA 0.467 4.817 4.350 -0.000 0.000 0.274 59 E C -1.460 175.212 176.600 0.120 0.000 0.930 59 E CA -0.553 55.897 56.400 0.084 0.000 0.770 59 E CB 1.181 30.919 29.700 0.063 0.000 1.104 59 E HN 0.602 nan 8.360 nan 0.000 0.403 60 L N 3.095 124.380 121.223 0.104 0.000 2.322 60 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 60 L C -0.192 176.735 176.870 0.096 0.000 1.014 60 L CA -0.790 54.123 54.840 0.122 0.000 0.815 60 L CB 1.834 43.951 42.059 0.096 0.000 1.247 60 L HN 0.438 nan 8.230 nan 0.000 0.421 61 T N 4.034 118.647 114.554 0.098 0.000 2.762 61 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 61 T C 0.345 175.090 174.700 0.074 0.000 0.977 61 T CA -0.550 61.600 62.100 0.083 0.000 0.961 61 T CB 0.270 69.178 68.868 0.067 0.000 0.944 61 T HN 0.276 nan 8.240 nan 0.000 0.481 62 L N 2.495 123.760 121.223 0.069 0.000 2.476 62 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 62 L C 0.828 177.644 176.870 -0.090 0.000 1.224 62 L CA -0.308 54.518 54.840 -0.023 0.000 0.821 62 L CB 0.301 42.332 42.059 -0.047 0.000 1.101 62 L HN 0.406 nan 8.230 nan 0.000 0.488 63 K N 0.586 120.810 120.400 -0.293 0.000 2.316 63 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 63 K C -1.818 174.484 176.600 -0.498 0.000 0.934 63 K CA -0.697 55.459 56.287 -0.218 0.000 0.802 63 K CB 1.790 34.247 32.500 -0.071 0.000 1.171 63 K HN 0.318 nan 8.250 nan 0.000 0.426 64 Y N 1.548 121.893 120.300 0.075 0.000 2.406 64 Y HA 0.295 4.845 4.550 -0.000 0.000 0.340 64 Y C -0.717 175.246 175.900 0.105 0.000 0.975 64 Y CA -0.794 57.362 58.100 0.092 0.000 1.056 64 Y CB 1.517 40.012 38.460 0.059 0.000 1.210 64 Y HN 0.481 nan 8.280 nan 0.000 0.448 65 F N 4.203 124.237 119.950 0.140 0.000 2.395 65 F HA 0.279 4.806 4.527 0.000 0.000 0.347 65 F C 0.021 175.869 175.800 0.080 0.000 1.157 65 F CA -0.473 57.575 58.000 0.080 0.000 1.272 65 F CB -0.108 38.917 39.000 0.041 0.000 1.607 65 F HN 0.700 nan 8.300 nan 0.000 0.571 66 Q N 2.913 122.758 119.800 0.075 0.000 2.463 66 Q HA -0.217 4.123 4.340 -0.000 0.000 0.299 66 Q C 0.876 176.962 176.000 0.143 0.000 1.353 66 Q CA 0.983 56.832 55.803 0.077 0.000 0.828 66 Q CB -1.579 27.201 28.738 0.069 0.000 1.157 66 Q HN 1.119 nan 8.270 nan 0.000 0.436 67 G N -1.659 107.230 108.800 0.149 0.000 2.184 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 67 G C 0.067 175.070 174.900 0.171 0.000 0.995 67 G CA 0.074 45.240 45.100 0.111 0.000 0.651 67 G HN 0.186 nan 8.290 nan 0.000 0.511 68 K N 0.028 120.588 120.400 0.266 0.000 2.280 68 K HA 0.806 5.126 4.320 -0.000 0.000 0.234 68 K C -0.009 176.808 176.600 0.363 0.000 1.028 68 K CA -0.146 56.295 56.287 0.257 0.000 0.882 68 K CB 1.934 34.545 32.500 0.186 0.000 1.194 68 K HN 0.437 nan 8.250 nan 0.000 0.458 69 A N 0.986 123.940 122.820 0.225 0.000 2.301 69 A HA 0.292 4.612 4.320 -0.000 0.000 0.312 69 A C 0.867 178.477 177.584 0.044 0.000 1.182 69 A CA -0.543 51.534 52.037 0.066 0.000 0.826 69 A CB 0.852 19.895 19.000 0.071 0.000 1.134 69 A HN 0.458 nan 8.150 nan 0.000 0.501 70 V N 2.545 122.452 119.914 -0.010 0.000 2.591 70 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 70 V C 0.975 177.176 176.094 0.177 0.000 1.053 70 V CA 1.109 63.457 62.300 0.079 0.000 1.068 70 V CB -0.261 31.598 31.823 0.060 0.000 0.689 70 V HN 0.572 nan 8.190 nan 0.000 0.462 71 V N 1.238 121.239 119.914 0.146 0.000 2.387 71 V HA 0.092 4.212 4.120 -0.000 0.000 0.260 71 V C 1.236 177.357 176.094 0.046 0.000 1.054 71 V CA 0.253 62.621 62.300 0.114 0.000 0.967 71 V CB 0.660 32.487 31.823 0.006 0.000 1.036 71 V HN 0.472 nan 8.190 nan 0.000 0.481 72 E N 2.559 122.790 120.200 0.052 0.000 2.170 72 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 72 E C 0.525 177.126 176.600 0.001 0.000 0.981 72 E CA 0.831 57.248 56.400 0.028 0.000 0.830 72 E CB 0.403 30.123 29.700 0.034 0.000 0.775 72 E HN 0.821 nan 8.360 nan 0.000 0.470 73 S N -0.441 115.243 115.700 -0.027 0.000 2.535 73 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 73 S C -1.013 173.542 174.600 -0.074 0.000 1.149 73 S CA -0.975 57.204 58.200 -0.035 0.000 0.888 73 S CB 1.539 64.731 63.200 -0.014 0.000 1.110 73 S HN 0.145 nan 8.310 nan 0.000 0.463 74 I N 1.628 122.157 120.570 -0.069 0.000 2.500 74 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 74 I C -1.489 174.588 176.117 -0.067 0.000 1.063 74 I CA -0.274 60.969 61.300 -0.094 0.000 1.062 74 I CB 1.654 39.581 38.000 -0.122 0.000 1.223 74 I HN 0.832 nan 8.210 nan 0.000 0.435 75 Q N 6.529 126.291 119.800 -0.062 0.000 2.353 75 Q HA 0.539 4.879 4.340 -0.000 0.000 0.268 75 Q C -0.766 175.141 176.000 -0.156 0.000 1.045 75 Q CA -0.927 54.827 55.803 -0.082 0.000 0.811 75 Q CB 2.386 31.100 28.738 -0.041 0.000 1.305 75 Q HN 0.512 nan 8.270 nan 0.000 0.447 76 R N 1.073 121.485 120.500 -0.146 0.000 2.643 76 R HA 0.142 4.482 4.340 -0.000 0.000 0.270 76 R C -0.052 176.091 176.300 -0.262 0.000 1.061 76 R CA 0.236 56.227 56.100 -0.182 0.000 1.107 76 R CB 0.813 31.034 30.300 -0.131 0.000 0.999 76 R HN 0.534 nan 8.270 nan 0.000 0.460 77 V N 0.711 120.432 119.914 -0.322 0.000 3.669 77 V HA 0.036 4.156 4.120 -0.000 0.000 0.203 77 V C 0.725 176.673 176.094 -0.244 0.000 1.149 77 V CA 0.145 62.228 62.300 -0.362 0.000 1.346 77 V CB -0.117 31.346 31.823 -0.599 0.000 1.510 77 V HN 0.723 nan 8.190 nan 0.000 0.506 78 S N 0.748 116.302 115.700 -0.243 0.000 2.560 78 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 78 S C -0.202 174.294 174.600 -0.173 0.000 1.327 78 S CA 0.036 58.100 58.200 -0.227 0.000 1.055 78 S CB -0.040 62.997 63.200 -0.272 0.000 0.868 78 S HN 0.425 nan 8.310 nan 0.000 0.506 79 R N 2.789 123.200 120.500 -0.150 0.000 2.680 79 R HA 0.405 4.745 4.340 -0.000 0.000 0.269 79 R C -2.979 173.268 176.300 -0.088 0.000 1.026 79 R CA -2.036 54.000 56.100 -0.106 0.000 0.889 79 R CB 1.632 31.878 30.300 -0.089 0.000 1.241 79 R HN 0.410 nan 8.270 nan 0.000 0.463 80 P HA -0.002 nan 4.420 nan 0.000 0.267 80 P C 0.429 177.705 177.300 -0.041 0.000 1.209 80 P CA 0.911 63.986 63.100 -0.042 0.000 0.763 80 P CB 0.961 32.643 31.700 -0.030 0.000 0.816 81 G N 3.188 111.967 108.800 -0.034 0.000 2.491 81 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 81 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 81 G C -0.345 174.531 174.900 -0.039 0.000 1.052 81 G CA -0.142 44.939 45.100 -0.032 0.000 0.675 81 G HN 0.582 nan 8.290 nan 0.000 0.504 82 L N 1.007 122.194 121.223 -0.061 0.000 2.628 82 L HA 0.548 4.888 4.340 -0.000 0.000 0.258 82 L C -0.387 176.406 176.870 -0.128 0.000 1.027 82 L CA -0.861 53.936 54.840 -0.072 0.000 0.910 82 L CB 1.189 43.209 42.059 -0.066 0.000 1.157 82 L HN 0.172 nan 8.230 nan 0.000 0.452 83 R N 3.042 123.453 120.500 -0.148 0.000 2.491 83 R HA 0.493 4.833 4.340 -0.000 0.000 0.283 83 R C -0.500 175.508 176.300 -0.488 0.000 1.072 83 R CA 0.021 55.918 56.100 -0.339 0.000 1.048 83 R CB 0.514 30.650 30.300 -0.273 0.000 0.983 83 R HN 0.336 nan 8.270 nan 0.000 0.450 84 I N 5.524 125.715 120.570 -0.631 0.000 2.410 84 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 84 I C -0.800 174.990 176.117 -0.544 0.000 1.009 84 I CA -0.842 60.193 61.300 -0.442 0.000 1.111 84 I CB 0.907 38.762 38.000 -0.242 0.000 1.262 84 I HN 0.536 nan 8.210 nan 0.000 0.443 85 Y N 5.261 125.556 120.300 -0.009 0.000 2.485 85 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 85 Y C 0.153 176.056 175.900 0.006 0.000 0.998 85 Y CA -1.039 57.059 58.100 -0.003 0.000 1.059 85 Y CB 1.986 40.444 38.460 -0.004 0.000 1.234 85 Y HN 0.258 nan 8.280 nan 0.000 0.461 86 K N 2.160 122.665 120.400 0.174 0.000 2.427 86 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 86 K C -0.643 176.006 176.600 0.081 0.000 0.931 86 K CA -0.901 55.449 56.287 0.104 0.000 0.793 86 K CB 2.540 35.088 32.500 0.079 0.000 1.211 86 K HN 0.726 nan 8.250 nan 0.000 0.426 87 R N 1.009 121.543 120.500 0.057 0.000 2.707 87 R HA 0.125 4.465 4.340 -0.000 0.000 0.270 87 R C 1.485 177.805 176.300 0.034 0.000 1.083 87 R CA -0.442 55.681 56.100 0.037 0.000 1.182 87 R CB 0.589 30.904 30.300 0.025 0.000 1.084 87 R HN 0.544 nan 8.270 nan 0.000 0.528 88 K N 1.140 121.556 120.400 0.026 0.000 2.059 88 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 88 K C 0.776 177.389 176.600 0.021 0.000 1.050 88 K CA 2.030 58.331 56.287 0.023 0.000 0.927 88 K CB -0.061 32.449 32.500 0.017 0.000 0.714 88 K HN 0.506 nan 8.250 nan 0.000 0.447 89 D N 0.188 120.599 120.400 0.019 0.000 2.317 89 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 89 D C 1.203 177.514 176.300 0.018 0.000 0.966 89 D CA 0.745 54.754 54.000 0.015 0.000 0.876 89 D CB 0.216 41.024 40.800 0.012 0.000 0.927 89 D HN 0.398 nan 8.370 nan 0.000 0.519 90 E N -0.198 120.016 120.200 0.024 0.000 2.474 90 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 90 E C 0.506 177.125 176.600 0.031 0.000 1.041 90 E CA -0.199 56.218 56.400 0.028 0.000 0.874 90 E CB 0.522 30.243 29.700 0.036 0.000 0.914 90 E HN 0.196 nan 8.360 nan 0.000 0.498 91 L N 1.679 122.920 121.223 0.031 0.000 2.476 91 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 91 L C -1.986 174.896 176.870 0.019 0.000 1.224 91 L CA -1.929 52.932 54.840 0.035 0.000 0.821 91 L CB -0.342 41.738 42.059 0.036 0.000 1.101 91 L HN -0.176 nan 8.230 nan 0.000 0.488 92 P HA -0.128 nan 4.420 nan 0.000 0.261 92 P C -0.511 176.780 177.300 -0.015 0.000 1.158 92 P CA 0.555 63.641 63.100 -0.023 0.000 0.758 92 P CB 0.319 31.984 31.700 -0.057 0.000 0.763 93 K N 2.808 123.196 120.400 -0.020 0.000 2.576 93 K HA 0.246 4.566 4.320 -0.000 0.000 0.209 93 K C -0.283 176.308 176.600 -0.015 0.000 1.049 93 K CA -0.178 56.102 56.287 -0.012 0.000 1.140 93 K CB -0.459 32.036 32.500 -0.009 0.000 0.871 93 K HN 0.167 nan 8.250 nan 0.000 0.479 94 V N 0.337 120.238 119.914 -0.021 0.000 5.508 94 V HA -0.328 3.792 4.120 -0.000 0.000 0.309 94 V C 0.846 176.925 176.094 -0.025 0.000 0.366 94 V CA 1.624 63.912 62.300 -0.020 0.000 0.731 94 V CB -3.002 28.814 31.823 -0.011 0.000 0.549 94 V HN 0.625 nan 8.190 nan 0.000 1.455 95 M N -0.665 118.913 119.600 -0.037 0.000 2.556 95 M HA 0.624 5.104 4.480 -0.000 0.000 0.264 95 M C 1.186 177.460 176.300 -0.044 0.000 1.163 95 M CA 1.339 56.617 55.300 -0.037 0.000 1.186 95 M CB 0.162 32.739 32.600 -0.038 0.000 1.321 95 M HN 0.639 nan 8.290 nan 0.000 0.485 96 A N 1.998 124.779 122.820 -0.064 0.000 2.491 96 A HA 0.489 4.809 4.320 -0.000 0.000 0.261 96 A C 0.929 178.490 177.584 -0.038 0.000 1.101 96 A CA 0.109 52.107 52.037 -0.064 0.000 0.772 96 A CB -0.373 18.562 19.000 -0.109 0.000 1.043 96 A HN 0.651 nan 8.150 nan 0.000 0.501 97 G N 1.108 109.893 108.800 -0.024 0.000 3.782 97 G HA2 0.449 4.409 3.960 -0.000 0.000 0.288 97 G HA3 0.449 4.409 3.960 -0.000 0.000 0.288 97 G C 0.032 174.932 174.900 0.001 0.000 1.300 97 G CA 0.199 45.291 45.100 -0.013 0.000 1.261 97 G HN 0.870 nan 8.290 nan 0.000 0.591 98 L N -1.610 119.623 121.223 0.016 0.000 5.787 98 L HA 0.182 4.522 4.340 -0.000 0.000 0.587 98 L C 1.278 178.214 176.870 0.110 0.000 0.591 98 L CA 0.243 55.116 54.840 0.055 0.000 2.491 98 L CB -0.456 41.636 42.059 0.054 0.000 1.936 98 L HN 0.268 nan 8.230 nan 0.000 0.568 99 G N 1.329 110.156 108.800 0.046 0.000 2.491 99 G HA2 0.463 4.423 3.960 -0.000 0.000 0.242 99 G HA3 0.463 4.423 3.960 -0.000 0.000 0.242 99 G C -0.350 174.575 174.900 0.042 0.000 1.266 99 G CA 0.247 45.358 45.100 0.018 0.000 0.844 99 G HN 0.332 nan 8.290 nan 0.000 0.571 100 I N -0.512 120.093 120.570 0.058 0.000 2.608 100 I HA 0.827 4.997 4.170 -0.000 0.000 0.295 100 I C 0.049 176.202 176.117 0.061 0.000 1.049 100 I CA -1.284 60.058 61.300 0.071 0.000 1.063 100 I CB 2.429 40.517 38.000 0.147 0.000 1.248 100 I HN 0.588 nan 8.210 nan 0.000 0.424 101 A N 5.272 128.142 122.820 0.083 0.000 2.306 101 A HA 0.766 5.086 4.320 -0.000 0.000 0.314 101 A C -0.464 177.182 177.584 0.103 0.000 1.164 101 A CA -0.657 51.491 52.037 0.186 0.000 0.822 101 A CB 1.263 20.404 19.000 0.235 0.000 1.130 101 A HN 0.635 nan 8.150 nan 0.000 0.496 102 V N 3.132 123.089 119.914 0.071 0.000 2.383 102 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 102 V C -0.203 175.901 176.094 0.017 0.000 1.036 102 V CA -0.277 62.039 62.300 0.026 0.000 0.889 102 V CB 1.072 32.890 31.823 -0.009 0.000 0.985 102 V HN 0.613 nan 8.190 nan 0.000 0.459 103 V N 3.843 123.772 119.914 0.024 0.000 2.555 103 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 103 V C 0.183 176.290 176.094 0.021 0.000 1.038 103 V CA -0.440 61.876 62.300 0.026 0.000 0.887 103 V CB 2.146 33.994 31.823 0.041 0.000 0.991 103 V HN 0.832 nan 8.190 nan 0.000 0.434 104 S N 3.508 119.223 115.700 0.024 0.000 2.422 104 S HA 0.633 5.103 4.470 -0.000 0.000 0.308 104 S C -0.025 174.599 174.600 0.041 0.000 1.097 104 S CA -0.172 58.044 58.200 0.026 0.000 1.099 104 S CB 0.506 63.720 63.200 0.024 0.000 0.976 104 S HN 1.074 nan 8.310 nan 0.000 0.471 105 T N 1.061 115.633 114.554 0.030 0.000 2.926 105 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 105 T C 1.248 175.961 174.700 0.020 0.000 1.054 105 T CA -0.116 62.002 62.100 0.029 0.000 1.015 105 T CB 1.098 69.982 68.868 0.026 0.000 1.167 105 T HN 0.665 nan 8.240 nan 0.000 0.526 106 S N -0.194 115.515 115.700 0.015 0.000 2.595 106 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 106 S C 1.097 175.702 174.600 0.009 0.000 0.974 106 S CA 0.181 58.386 58.200 0.009 0.000 0.942 106 S CB -0.441 62.760 63.200 0.002 0.000 0.766 106 S HN 0.606 nan 8.310 nan 0.000 0.536 107 K N 1.045 121.452 120.400 0.011 0.000 2.387 107 K HA 0.436 4.756 4.320 -0.000 0.000 0.203 107 K C 0.904 177.511 176.600 0.012 0.000 1.030 107 K CA 0.532 56.825 56.287 0.011 0.000 1.099 107 K CB 0.520 33.027 32.500 0.011 0.000 0.863 107 K HN 0.538 nan 8.250 nan 0.000 0.529 108 G N -0.114 108.693 108.800 0.013 0.000 0.000 108 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.000 108 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.000 108 G C -1.446 173.461 174.900 0.011 0.000 0.000 108 G CA -0.969 44.138 45.100 0.011 0.000 0.000 108 G HN -0.155 nan 8.290 nan 0.000 0.000 109 V N 1.683 121.599 119.914 0.005 0.000 2.455 109 V HA 0.650 4.770 4.120 -0.000 0.000 0.273 109 V C 0.907 177.005 176.094 0.007 0.000 1.045 109 V CA 1.018 63.319 62.300 0.001 0.000 0.976 109 V CB 0.369 32.183 31.823 -0.015 0.000 0.993 109 V HN 0.976 nan 8.190 nan 0.000 0.475 110 M N 3.180 122.789 119.600 0.015 0.000 2.843 110 M HA 0.673 5.153 4.480 -0.000 0.000 0.273 110 M C -0.184 176.134 176.300 0.030 0.000 1.286 110 M CA -0.838 54.476 55.300 0.022 0.000 0.807 110 M CB 2.109 34.724 32.600 0.024 0.000 1.684 110 M HN 0.439 nan 8.290 nan 0.000 0.458 111 T N -2.198 112.379 114.554 0.038 0.000 2.828 111 T HA 0.180 4.530 4.350 -0.000 0.000 0.290 111 T C 0.790 175.516 174.700 0.043 0.000 1.019 111 T CA 0.101 62.230 62.100 0.048 0.000 1.031 111 T CB 0.454 69.357 68.868 0.057 0.000 1.001 111 T HN 0.809 nan 8.240 nan 0.000 0.531 112 D N 0.981 121.410 120.400 0.048 0.000 2.149 112 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 112 D C 1.922 178.241 176.300 0.031 0.000 0.990 112 D CA 0.942 54.967 54.000 0.042 0.000 0.839 112 D CB -0.247 40.580 40.800 0.043 0.000 0.948 112 D HN 0.547 nan 8.370 nan 0.000 0.460 113 R N 0.613 121.131 120.500 0.030 0.000 2.096 113 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 113 R C 2.539 178.853 176.300 0.023 0.000 1.127 113 R CA 1.626 57.740 56.100 0.024 0.000 0.968 113 R CB -0.317 29.997 30.300 0.024 0.000 0.861 113 R HN 0.301 nan 8.270 nan 0.000 0.440 114 A N 0.155 122.991 122.820 0.027 0.000 1.930 114 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 114 A C 2.247 179.845 177.584 0.023 0.000 1.176 114 A CA 1.293 53.344 52.037 0.024 0.000 0.632 114 A CB -0.612 18.404 19.000 0.027 0.000 0.819 114 A HN 0.390 nan 8.150 nan 0.000 0.445 115 A N -0.159 122.677 122.820 0.025 0.000 1.933 115 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 115 A C 2.247 179.844 177.584 0.021 0.000 1.175 115 A CA 1.500 53.551 52.037 0.024 0.000 0.628 115 A CB -0.472 18.546 19.000 0.030 0.000 0.814 115 A HN 0.500 nan 8.150 nan 0.000 0.444 116 R N -1.022 119.490 120.500 0.020 0.000 2.096 116 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 116 R C 2.435 178.744 176.300 0.014 0.000 1.127 116 R CA 1.474 57.584 56.100 0.017 0.000 0.968 116 R CB -0.233 30.076 30.300 0.015 0.000 0.861 116 R HN 0.726 nan 8.270 nan 0.000 0.440 117 Q N -0.309 119.500 119.800 0.015 0.000 2.230 117 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 117 Q C 1.400 177.407 176.000 0.012 0.000 0.963 117 Q CA 1.169 56.980 55.803 0.013 0.000 0.866 117 Q CB 0.243 28.989 28.738 0.013 0.000 0.931 117 Q HN 0.302 nan 8.270 nan 0.000 0.452 118 A N -0.609 122.219 122.820 0.013 0.000 2.238 118 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 118 A C 1.254 178.845 177.584 0.011 0.000 1.179 118 A CA 0.762 52.806 52.037 0.012 0.000 0.827 118 A CB -0.010 18.998 19.000 0.014 0.000 0.856 118 A HN 0.466 nan 8.150 nan 0.000 0.488 119 G N -0.689 108.118 108.800 0.012 0.000 2.212 119 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.255 119 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.255 119 G C -0.223 174.684 174.900 0.012 0.000 1.062 119 G CA 0.468 45.574 45.100 0.011 0.000 0.815 119 G HN 0.538 nan 8.290 nan 0.000 0.497 120 L N -0.753 120.479 121.223 0.015 0.000 2.370 120 L HA 0.858 5.198 4.340 -0.000 0.000 0.266 120 L C 1.037 177.922 176.870 0.024 0.000 1.002 120 L CA -0.645 54.206 54.840 0.017 0.000 0.818 120 L CB 1.928 43.997 42.059 0.017 0.000 1.325 120 L HN 0.229 nan 8.230 nan 0.000 0.418 121 G N -0.341 108.475 108.800 0.027 0.000 2.702 121 G HA2 0.865 4.824 3.960 -0.000 0.000 0.254 121 G HA3 0.865 4.824 3.960 -0.000 0.000 0.254 121 G C -0.421 174.510 174.900 0.052 0.000 1.380 121 G CA -0.234 44.891 45.100 0.041 0.000 1.042 121 G HN 0.972 nan 8.290 nan 0.000 0.557 122 G N -1.709 107.142 108.800 0.084 0.000 2.333 122 G HA2 0.355 4.315 3.960 -0.000 0.000 0.288 122 G HA3 0.355 4.315 3.960 -0.000 0.000 0.288 122 G C -1.400 173.608 174.900 0.180 0.000 1.286 122 G CA -0.408 44.759 45.100 0.111 0.000 0.865 122 G HN 0.673 nan 8.290 nan 0.000 0.506 123 E N -0.307 120.008 120.200 0.192 0.000 2.313 123 E HA 0.464 4.814 4.350 -0.000 0.000 0.276 123 E C -0.140 176.462 176.600 0.004 0.000 1.031 123 E CA -0.558 55.915 56.400 0.121 0.000 0.857 123 E CB 0.662 30.425 29.700 0.105 0.000 1.040 123 E HN 0.329 nan 8.360 nan 0.000 0.408 124 I N 6.759 127.290 120.570 -0.066 0.000 2.291 124 I HA 0.066 4.236 4.170 -0.000 0.000 0.292 124 I C 1.060 177.093 176.117 -0.140 0.000 1.064 124 I CA -0.158 61.099 61.300 -0.071 0.000 1.269 124 I CB 0.600 38.567 38.000 -0.055 0.000 1.418 124 I HN 0.703 nan 8.210 nan 0.000 0.485 125 I N 5.505 126.011 120.570 -0.106 0.000 2.233 125 I HA -0.108 4.062 4.170 -0.000 0.000 0.243 125 I C 0.860 176.870 176.117 -0.178 0.000 1.093 125 I CA 1.015 62.240 61.300 -0.124 0.000 1.380 125 I CB 0.085 38.035 38.000 -0.082 0.000 1.067 125 I HN 0.723 nan 8.210 nan 0.000 0.413 126 C N -3.069 116.120 119.300 -0.185 0.000 3.295 126 C HA 0.446 4.906 4.460 -0.000 0.000 0.341 126 C C -1.061 173.833 174.990 -0.161 0.000 1.418 126 C CA -1.549 57.318 59.018 -0.252 0.000 1.240 126 C CB 0.548 28.192 27.740 -0.160 0.000 1.562 126 C HN 0.192 nan 8.230 nan 0.000 0.457 127 Y N 0.223 120.467 120.300 -0.094 0.000 2.393 127 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 127 Y C 0.082 175.884 175.900 -0.163 0.000 0.988 127 Y CA -1.076 56.961 58.100 -0.105 0.000 1.078 127 Y CB 2.095 40.507 38.460 -0.080 0.000 1.203 127 Y HN 0.598 nan 8.280 nan 0.000 0.453 128 V N 2.187 122.064 119.914 -0.061 0.000 2.735 128 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 128 V C -0.356 175.552 176.094 -0.310 0.000 1.061 128 V CA -0.689 61.411 62.300 -0.332 0.000 0.913 128 V CB 1.451 32.840 31.823 -0.722 0.000 1.005 128 V HN 0.925 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.660 122.820 -0.267 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 129 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486