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 2vly_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.870 174.900 -0.051 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 L N 1.369 122.541 121.223 -0.085 0.000 2.322 2 L HA 0.634 4.976 4.340 0.003 0.000 0.279 2 L C 1.236 178.040 176.870 -0.109 0.000 1.036 2 L CA -0.459 54.189 54.840 -0.320 0.000 0.807 2 L CB 1.752 43.145 42.059 -1.109 0.000 1.226 2 L HN 0.814 nan 8.230 nan 0.000 0.433 3 S N -0.025 115.615 115.700 -0.100 0.000 2.608 3 S HA 0.140 4.612 4.470 0.003 0.000 0.261 3 S C 0.657 175.321 174.600 0.108 0.000 1.314 3 S CA -0.582 57.630 58.200 0.020 0.000 0.992 3 S CB 0.638 63.834 63.200 -0.007 0.000 0.935 3 S HN 0.619 nan 8.310 nan 0.000 0.564 4 D N 1.840 122.332 120.400 0.152 0.000 2.116 4 D HA -0.078 4.563 4.640 0.003 0.000 0.193 4 D C 2.131 178.517 176.300 0.144 0.000 0.998 4 D CA 1.865 55.976 54.000 0.185 0.000 0.836 4 D CB -1.144 39.726 40.800 0.117 0.000 0.951 4 D HN 0.787 nan 8.370 nan 0.000 0.449 5 G N 0.810 109.654 108.800 0.074 0.000 2.446 5 G HA2 -0.292 3.669 3.960 0.003 0.000 0.217 5 G HA3 -0.292 3.669 3.960 0.003 0.000 0.217 5 G C 1.564 176.480 174.900 0.027 0.000 1.168 5 G CA 0.845 45.972 45.100 0.045 0.000 0.771 5 G HN 0.318 nan 8.290 nan 0.000 0.551 6 E N -0.356 119.825 120.200 -0.031 0.000 2.051 6 E HA -0.149 4.202 4.350 0.003 0.000 0.192 6 E C 2.239 178.770 176.600 -0.115 0.000 0.991 6 E CA 0.949 57.273 56.400 -0.126 0.000 0.799 6 E CB -0.243 29.305 29.700 -0.254 0.000 0.748 6 E HN 0.714 nan 8.360 nan 0.000 0.449 7 W N 1.477 122.784 121.300 0.012 0.000 2.342 7 W HA -0.206 4.456 4.660 0.003 0.000 0.297 7 W C 2.590 179.118 176.519 0.015 0.000 1.213 7 W CA 0.981 58.332 57.345 0.009 0.000 1.251 7 W CB -0.107 29.357 29.460 0.006 0.000 1.136 7 W HN 0.184 nan 8.180 nan 0.000 0.526 8 Q N 0.026 119.965 119.800 0.231 0.000 2.084 8 Q HA -0.260 4.082 4.340 0.003 0.000 0.202 8 Q C 2.330 178.400 176.000 0.118 0.000 0.978 8 Q CA 1.328 57.221 55.803 0.149 0.000 0.844 8 Q CB -0.208 28.591 28.738 0.103 0.000 0.898 8 Q HN 0.237 nan 8.270 nan 0.000 0.426 9 Q N -0.377 119.475 119.800 0.088 0.000 2.084 9 Q HA -0.136 4.205 4.340 0.003 0.000 0.202 9 Q C 2.234 178.298 176.000 0.107 0.000 0.978 9 Q CA 1.349 57.196 55.803 0.074 0.000 0.844 9 Q CB -0.290 28.470 28.738 0.037 0.000 0.898 9 Q HN 0.305 nan 8.270 nan 0.000 0.426 10 V N 1.332 121.314 119.914 0.114 0.000 2.255 10 V HA -0.261 3.861 4.120 0.003 0.000 0.247 10 V C 2.401 178.615 176.094 0.200 0.000 1.051 10 V CA 1.586 63.976 62.300 0.150 0.000 1.018 10 V CB -0.598 31.319 31.823 0.157 0.000 0.641 10 V HN 0.299 nan 8.190 nan 0.000 0.445 11 L N 0.070 121.415 121.223 0.204 0.000 2.291 11 L HA -0.092 4.250 4.340 0.003 0.000 0.214 11 L C 2.314 179.285 176.870 0.168 0.000 1.120 11 L CA 1.332 56.289 54.840 0.195 0.000 0.799 11 L CB -0.683 41.464 42.059 0.146 0.000 0.925 11 L HN 0.437 nan 8.230 nan 0.000 0.446 12 N N 0.233 119.006 118.700 0.122 0.000 2.106 12 N HA -0.145 4.597 4.740 0.003 0.000 0.188 12 N C 1.760 177.293 175.510 0.039 0.000 1.029 12 N CA 1.141 54.235 53.050 0.072 0.000 0.848 12 N CB -0.032 38.491 38.487 0.059 0.000 1.007 12 N HN -0.030 nan 8.380 nan 0.000 0.423 13 V N -0.008 119.940 119.914 0.057 0.000 2.332 13 V HA -0.214 3.908 4.120 0.003 0.000 0.248 13 V C 1.989 178.039 176.094 -0.073 0.000 1.055 13 V CA 1.521 63.799 62.300 -0.037 0.000 1.038 13 V CB -0.749 31.085 31.823 0.018 0.000 0.651 13 V HN 0.531 nan 8.190 nan 0.000 0.450 14 W N 1.065 122.290 121.300 -0.124 0.000 2.392 14 W HA -0.119 4.545 4.660 0.005 0.000 0.279 14 W C 2.142 178.568 176.519 -0.154 0.000 1.225 14 W CA 1.326 58.587 57.345 -0.141 0.000 1.233 14 W CB -0.295 29.119 29.460 -0.077 0.000 1.122 14 W HN 0.393 nan 8.180 nan 0.000 0.561 15 G N 0.913 109.676 108.800 -0.062 0.000 2.432 15 G HA2 -0.298 3.663 3.960 0.003 0.000 0.219 15 G HA3 -0.298 3.663 3.960 0.003 0.000 0.219 15 G C 1.568 176.319 174.900 -0.249 0.000 1.135 15 G CA 0.937 45.961 45.100 -0.126 0.000 0.767 15 G HN 0.248 nan 8.290 nan 0.000 0.550 16 K N 0.039 120.250 120.400 -0.315 0.000 2.057 16 K HA -0.009 4.312 4.320 0.003 0.000 0.207 16 K C 2.549 178.830 176.600 -0.532 0.000 1.049 16 K CA 1.077 57.143 56.287 -0.368 0.000 0.931 16 K CB -0.355 31.791 32.500 -0.590 0.000 0.714 16 K HN 0.213 nan 8.250 nan 0.000 0.440 17 V N 2.090 121.477 119.914 -0.879 0.000 2.332 17 V HA -0.243 3.879 4.120 0.003 0.000 0.248 17 V C 1.940 177.500 176.094 -0.890 0.000 1.055 17 V CA 1.823 63.318 62.300 -1.341 0.000 1.038 17 V CB -0.479 30.350 31.823 -1.657 0.000 0.651 17 V HN 0.339 nan 8.190 nan 0.000 0.450 18 E N 0.041 119.825 120.200 -0.694 0.000 2.338 18 E HA -0.125 4.226 4.350 0.003 0.000 0.197 18 E C 2.203 178.675 176.600 -0.213 0.000 1.007 18 E CA 0.955 57.125 56.400 -0.382 0.000 0.849 18 E CB -0.236 29.316 29.700 -0.247 0.000 0.774 18 E HN 0.631 nan 8.360 nan 0.000 0.506 19 A N 1.121 123.824 122.820 -0.194 0.000 2.066 19 A HA -0.118 4.204 4.320 0.003 0.000 0.218 19 A C 0.941 178.502 177.584 -0.038 0.000 1.157 19 A CA 1.049 53.037 52.037 -0.082 0.000 0.670 19 A CB 0.319 19.294 19.000 -0.042 0.000 0.804 19 A HN 0.112 nan 8.150 nan 0.000 0.453 20 D N -1.745 118.636 120.400 -0.031 0.000 2.668 20 D HA 0.216 4.858 4.640 0.003 0.000 0.247 20 D C 0.224 176.564 176.300 0.067 0.000 1.268 20 D CA -0.494 53.534 54.000 0.047 0.000 0.842 20 D CB -0.155 40.703 40.800 0.098 0.000 1.399 20 D HN -0.006 nan 8.370 nan 0.000 0.530 21 I N 2.043 122.585 120.570 -0.047 0.000 2.315 21 I HA 0.008 4.180 4.170 0.003 0.000 0.248 21 I C 2.022 178.133 176.117 -0.010 0.000 1.117 21 I CA 1.667 62.916 61.300 -0.084 0.000 1.404 21 I CB 0.130 38.075 38.000 -0.092 0.000 1.071 21 I HN 0.380 nan 8.210 nan 0.000 0.419 22 A N 0.065 122.887 122.820 0.004 0.000 1.898 22 A HA -0.027 4.295 4.320 0.003 0.000 0.216 22 A C 2.410 179.992 177.584 -0.003 0.000 1.181 22 A CA 1.508 53.548 52.037 0.005 0.000 0.620 22 A CB -1.652 17.352 19.000 0.007 0.000 0.819 22 A HN 0.477 nan 8.150 nan 0.000 0.442 23 G N -1.053 107.746 108.800 -0.001 0.000 2.421 23 G HA2 -0.234 3.728 3.960 0.003 0.000 0.216 23 G HA3 -0.234 3.728 3.960 0.003 0.000 0.216 23 G C 1.389 176.233 174.900 -0.092 0.000 1.171 23 G CA 1.324 46.390 45.100 -0.057 0.000 0.775 23 G HN 0.668 nan 8.290 nan 0.000 0.543 24 H N 0.217 119.224 119.070 -0.104 0.000 2.353 24 H HA 0.026 4.583 4.556 0.002 0.000 0.300 24 H C 2.820 178.087 175.328 -0.101 0.000 1.090 24 H CA 1.410 57.389 56.048 -0.115 0.000 1.327 24 H CB -0.407 29.254 29.762 -0.168 0.000 1.383 24 H HN 0.359 nan 8.280 nan 0.000 0.508 25 G N -0.020 108.797 108.800 0.028 0.000 2.433 25 G HA2 -0.323 3.639 3.960 0.003 0.000 0.216 25 G HA3 -0.323 3.639 3.960 0.003 0.000 0.216 25 G C 1.574 176.435 174.900 -0.064 0.000 1.186 25 G CA 0.793 45.883 45.100 -0.016 0.000 0.779 25 G HN 0.431 nan 8.290 nan 0.000 0.543 26 Q N 0.186 119.945 119.800 -0.068 0.000 2.045 26 Q HA -0.198 4.143 4.340 0.003 0.000 0.206 26 Q C 2.405 178.327 176.000 -0.131 0.000 0.991 26 Q CA 1.961 57.701 55.803 -0.104 0.000 0.851 26 Q CB -0.234 28.455 28.738 -0.081 0.000 0.911 26 Q HN 0.643 nan 8.270 nan 0.000 0.418 27 E N -0.568 119.566 120.200 -0.111 0.000 2.150 27 E HA -0.135 4.216 4.350 0.003 0.000 0.193 27 E C 2.126 178.663 176.600 -0.104 0.000 0.985 27 E CA 1.098 57.433 56.400 -0.109 0.000 0.814 27 E CB 0.132 29.763 29.700 -0.115 0.000 0.752 27 E HN 0.217 nan 8.360 nan 0.000 0.466 28 V N 1.562 121.422 119.914 -0.090 0.000 2.295 28 V HA -0.263 3.858 4.120 0.003 0.000 0.246 28 V C 2.312 178.290 176.094 -0.193 0.000 1.049 28 V CA 1.524 63.775 62.300 -0.081 0.000 1.024 28 V CB -0.390 31.415 31.823 -0.029 0.000 0.648 28 V HN 0.260 nan 8.190 nan 0.000 0.447 29 L N -0.776 120.269 121.223 -0.297 0.000 2.046 29 L HA -0.172 4.170 4.340 0.003 0.000 0.208 29 L C 2.355 178.769 176.870 -0.761 0.000 1.077 29 L CA 1.586 56.032 54.840 -0.657 0.000 0.747 29 L CB -0.523 41.125 42.059 -0.685 0.000 0.896 29 L HN 0.267 nan 8.230 nan 0.000 0.432 30 I N -0.329 120.010 120.570 -0.385 0.000 2.208 30 I HA -0.307 3.865 4.170 0.003 0.000 0.245 30 I C 2.826 178.842 176.117 -0.167 0.000 1.097 30 I CA 1.079 62.255 61.300 -0.207 0.000 1.363 30 I CB -0.275 37.653 38.000 -0.121 0.000 1.051 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 R N 1.386 121.788 120.500 -0.164 0.000 2.091 31 R HA -0.203 4.139 4.340 0.003 0.000 0.238 31 R C 2.151 178.382 176.300 -0.116 0.000 1.136 31 R CA 1.615 57.635 56.100 -0.133 0.000 0.959 31 R CB -0.779 29.459 30.300 -0.103 0.000 0.856 31 R HN 0.281 nan 8.270 nan 0.000 0.437 32 L N -0.439 120.693 121.223 -0.152 0.000 2.017 32 L HA -0.054 4.288 4.340 0.003 0.000 0.208 32 L C 1.772 178.663 176.870 0.035 0.000 1.073 32 L CA 1.775 56.576 54.840 -0.065 0.000 0.745 32 L CB -0.586 41.359 42.059 -0.190 0.000 0.894 32 L HN 0.136 nan 8.230 nan 0.000 0.432 33 F N -0.106 119.814 119.950 -0.050 0.000 2.186 33 F HA -0.102 4.427 4.527 0.004 0.000 0.299 33 F C 2.708 178.449 175.800 -0.097 0.000 1.090 33 F CA 1.390 59.346 58.000 -0.073 0.000 1.307 33 F CB -1.890 37.035 39.000 -0.124 0.000 1.019 33 F HN 0.330 nan 8.300 nan 0.000 0.489 34 T N -2.996 111.596 114.554 0.064 0.000 2.896 34 T HA 0.070 4.422 4.350 0.003 0.000 0.263 34 T C 2.336 176.950 174.700 -0.143 0.000 1.050 34 T CA 1.042 63.118 62.100 -0.039 0.000 1.140 34 T CB -0.948 67.884 68.868 -0.059 0.000 0.877 34 T HN 0.229 nan 8.240 nan 0.000 0.457 35 G N 0.428 109.094 108.800 -0.223 0.000 2.464 35 G HA2 0.002 3.964 3.960 0.003 0.000 0.217 35 G HA3 0.002 3.964 3.960 0.003 0.000 0.217 35 G C 0.628 174.996 174.900 -0.887 0.000 1.138 35 G CA 0.136 44.921 45.100 -0.525 0.000 0.793 35 G HN 0.682 nan 8.290 nan 0.000 0.539 36 H N -0.477 118.467 119.070 -0.209 0.000 2.538 36 H HA 0.200 4.757 4.556 0.003 0.000 0.239 36 H C -2.103 173.169 175.328 -0.094 0.000 1.401 36 H CA -1.272 54.626 56.048 -0.251 0.000 1.499 36 H CB 1.844 31.297 29.762 -0.514 0.000 1.624 36 H HN 0.098 nan 8.280 nan 0.000 0.524 37 P HA -0.209 nan 4.420 nan 0.000 0.219 37 P C 1.842 179.168 177.300 0.044 0.000 1.146 37 P CA 1.148 64.262 63.100 0.023 0.000 0.808 37 P CB 0.413 32.108 31.700 -0.009 0.000 0.779 38 E N 0.009 120.246 120.200 0.061 0.000 2.209 38 E HA -0.211 4.141 4.350 0.003 0.000 0.196 38 E C 1.470 178.126 176.600 0.093 0.000 0.993 38 E CA 2.208 58.669 56.400 0.101 0.000 0.819 38 E CB -1.710 28.095 29.700 0.175 0.000 0.745 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.416 114.141 114.554 0.005 0.000 2.867 39 T HA -0.105 4.247 4.350 0.003 0.000 0.268 39 T C 2.003 176.911 174.700 0.346 0.000 1.057 39 T CA 0.977 63.133 62.100 0.093 0.000 1.136 39 T CB -0.398 68.536 68.868 0.109 0.000 0.874 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 L N 1.340 122.645 121.223 0.136 0.000 2.131 40 L HA 0.044 4.385 4.340 0.003 0.000 0.210 40 L C 2.314 179.218 176.870 0.058 0.000 1.092 40 L CA 1.648 56.371 54.840 -0.195 0.000 0.759 40 L CB -0.696 41.105 42.059 -0.430 0.000 0.903 40 L HN 0.117 nan 8.230 nan 0.000 0.435 41 E N -0.200 120.061 120.200 0.101 0.000 2.338 41 E HA -0.141 4.211 4.350 0.003 0.000 0.197 41 E C 1.750 178.428 176.600 0.130 0.000 1.007 41 E CA 0.478 56.941 56.400 0.105 0.000 0.849 41 E CB -0.139 29.623 29.700 0.103 0.000 0.774 41 E HN 0.454 nan 8.360 nan 0.000 0.506 42 K N -0.136 120.374 120.400 0.184 0.000 2.418 42 K HA 0.050 4.372 4.320 0.003 0.000 0.195 42 K C 0.073 176.568 176.600 -0.175 0.000 1.035 42 K CA 0.124 56.435 56.287 0.039 0.000 1.003 42 K CB 0.048 32.583 32.500 0.059 0.000 0.793 42 K HN 0.067 nan 8.250 nan 0.000 0.494 43 F N 1.493 121.461 119.950 0.029 0.000 2.307 43 F HA 0.177 4.706 4.527 0.004 0.000 0.369 43 F C 0.912 176.653 175.800 -0.099 0.000 1.076 43 F CA -0.893 57.077 58.000 -0.051 0.000 1.149 43 F CB 1.106 40.128 39.000 0.037 0.000 1.410 43 F HN -0.172 nan 8.300 nan 0.000 0.481 44 D N 1.411 121.825 120.400 0.023 0.000 2.190 44 D HA -0.222 4.419 4.640 0.003 0.000 0.200 44 D C 2.055 178.345 176.300 -0.017 0.000 0.992 44 D CA 1.444 55.446 54.000 0.004 0.000 0.854 44 D CB 0.063 40.853 40.800 -0.017 0.000 0.936 44 D HN 0.557 nan 8.370 nan 0.000 0.462 45 K N -0.530 119.792 120.400 -0.129 0.000 2.486 45 K HA -0.017 4.305 4.320 0.003 0.000 0.194 45 K C 0.676 177.114 176.600 -0.270 0.000 1.033 45 K CA 0.608 56.748 56.287 -0.245 0.000 1.004 45 K CB -0.001 32.248 32.500 -0.418 0.000 0.798 45 K HN 0.046 nan 8.250 nan 0.000 0.495 46 F N 1.115 121.095 119.950 0.050 0.000 2.706 46 F HA 0.365 4.895 4.527 0.005 0.000 0.313 46 F C 1.348 176.959 175.800 -0.315 0.000 1.096 46 F CA -0.847 57.034 58.000 -0.199 0.000 1.219 46 F CB 0.441 39.202 39.000 -0.399 0.000 1.051 46 F HN -0.150 nan 8.300 nan 0.000 0.568 47 K N 0.484 120.893 120.400 0.015 0.000 2.160 47 K HA -0.212 4.110 4.320 0.003 0.000 0.206 47 K C 1.970 178.551 176.600 -0.033 0.000 1.047 47 K CA 1.702 57.977 56.287 -0.020 0.000 0.930 47 K CB -0.441 32.079 32.500 0.034 0.000 0.720 47 K HN 0.472 nan 8.250 nan 0.000 0.450 48 H N 0.083 119.159 119.070 0.010 0.000 2.559 48 H HA -0.009 4.549 4.556 0.003 0.000 0.273 48 H C 0.327 175.661 175.328 0.009 0.000 1.000 48 H CA 0.302 56.356 56.048 0.010 0.000 1.195 48 H CB -0.410 29.363 29.762 0.018 0.000 1.368 48 H HN 0.089 nan 8.280 nan 0.000 0.592 49 L N 2.500 123.407 121.223 -0.527 0.000 2.401 49 L HA 0.090 4.431 4.340 0.003 0.000 0.283 49 L C 0.950 177.715 176.870 -0.175 0.000 1.151 49 L CA -0.209 54.412 54.840 -0.366 0.000 0.942 49 L CB 0.685 42.508 42.059 -0.394 0.000 1.283 49 L HN 0.030 nan 8.230 nan 0.000 0.442 50 K N 0.927 121.273 120.400 -0.089 0.000 2.356 50 K HA 0.108 4.430 4.320 0.003 0.000 0.195 50 K C 0.758 177.331 176.600 -0.044 0.000 1.037 50 K CA 0.306 56.561 56.287 -0.053 0.000 1.014 50 K CB 0.523 33.012 32.500 -0.019 0.000 0.815 50 K HN 0.642 nan 8.250 nan 0.000 0.507 51 T N -3.372 111.156 114.554 -0.043 0.000 2.906 51 T HA 0.249 4.601 4.350 0.003 0.000 0.295 51 T C 0.883 175.560 174.700 -0.038 0.000 1.075 51 T CA -0.831 61.249 62.100 -0.033 0.000 1.005 51 T CB 2.511 71.367 68.868 -0.020 0.000 1.136 51 T HN 0.010 nan 8.240 nan 0.000 0.498 52 E N 0.551 120.732 120.200 -0.032 0.000 2.153 52 E HA -0.089 4.263 4.350 0.003 0.000 0.194 52 E C 2.151 178.733 176.600 -0.030 0.000 0.988 52 E CA 1.212 57.593 56.400 -0.032 0.000 0.811 52 E CB -0.442 29.238 29.700 -0.033 0.000 0.746 52 E HN 0.766 nan 8.360 nan 0.000 0.466 53 A N 1.098 123.904 122.820 -0.023 0.000 1.902 53 A HA -0.228 4.094 4.320 0.003 0.000 0.217 53 A C 1.921 179.498 177.584 -0.012 0.000 1.181 53 A CA 1.667 53.694 52.037 -0.017 0.000 0.623 53 A CB -0.492 18.501 19.000 -0.011 0.000 0.818 53 A HN 0.320 nan 8.150 nan 0.000 0.443 54 E N -0.659 119.534 120.200 -0.011 0.000 2.110 54 E HA -0.191 4.161 4.350 0.003 0.000 0.193 54 E C 2.087 178.676 176.600 -0.017 0.000 0.988 54 E CA 1.532 57.932 56.400 -0.001 0.000 0.804 54 E CB -0.274 29.425 29.700 -0.001 0.000 0.745 54 E HN 0.673 nan 8.360 nan 0.000 0.458 55 M N 0.450 120.023 119.600 -0.045 0.000 2.117 55 M HA -0.162 4.319 4.480 0.003 0.000 0.262 55 M C 2.083 178.352 176.300 -0.052 0.000 1.065 55 M CA 1.215 56.477 55.300 -0.064 0.000 1.114 55 M CB -0.062 32.508 32.600 -0.051 0.000 1.361 55 M HN -0.108 nan 8.290 nan 0.000 0.408 56 K N 0.272 120.649 120.400 -0.039 0.000 2.148 56 K HA -0.019 4.303 4.320 0.003 0.000 0.204 56 K C 1.911 178.499 176.600 -0.019 0.000 1.050 56 K CA 1.485 57.750 56.287 -0.036 0.000 0.942 56 K CB -0.337 32.143 32.500 -0.033 0.000 0.724 56 K HN 0.326 nan 8.250 nan 0.000 0.446 57 A N 0.920 123.738 122.820 -0.004 0.000 2.169 57 A HA -0.011 4.311 4.320 0.003 0.000 0.212 57 A C 1.207 178.812 177.584 0.034 0.000 1.153 57 A CA 0.183 52.228 52.037 0.014 0.000 0.756 57 A CB 0.000 19.012 19.000 0.020 0.000 0.813 57 A HN 0.151 nan 8.150 nan 0.000 0.471 58 S N 0.614 116.337 115.700 0.039 0.000 2.430 58 S HA 0.163 4.635 4.470 0.003 0.000 0.282 58 S C 0.849 175.493 174.600 0.073 0.000 1.186 58 S CA -0.481 57.769 58.200 0.084 0.000 1.060 58 S CB 0.183 63.444 63.200 0.102 0.000 0.966 58 S HN 0.401 nan 8.310 nan 0.000 0.501 59 E N 3.816 124.067 120.200 0.086 0.000 2.150 59 E HA -0.119 4.233 4.350 0.003 0.000 0.193 59 E C 1.251 177.924 176.600 0.123 0.000 0.985 59 E CA 0.949 57.397 56.400 0.080 0.000 0.814 59 E CB -0.215 29.526 29.700 0.067 0.000 0.752 59 E HN 0.825 nan 8.360 nan 0.000 0.466 60 D N 0.272 120.781 120.400 0.183 0.000 2.178 60 D HA -0.129 4.513 4.640 0.003 0.000 0.202 60 D C 1.902 178.429 176.300 0.379 0.000 0.974 60 D CA 0.314 54.479 54.000 0.275 0.000 0.841 60 D CB 0.027 41.012 40.800 0.308 0.000 0.953 60 D HN 0.038 nan 8.370 nan 0.000 0.478 61 L N 0.767 122.134 121.223 0.240 0.000 2.046 61 L HA -0.088 4.254 4.340 0.003 0.000 0.208 61 L C 1.903 178.777 176.870 0.007 0.000 1.077 61 L CA 1.742 56.525 54.840 -0.095 0.000 0.747 61 L CB -0.339 41.502 42.059 -0.364 0.000 0.896 61 L HN -0.092 nan 8.230 nan 0.000 0.432 62 K N -0.525 119.896 120.400 0.034 0.000 2.057 62 K HA -0.234 4.088 4.320 0.003 0.000 0.207 62 K C 2.178 178.823 176.600 0.075 0.000 1.049 62 K CA 1.667 57.972 56.287 0.031 0.000 0.931 62 K CB -0.237 32.277 32.500 0.023 0.000 0.714 62 K HN 0.277 nan 8.250 nan 0.000 0.440 63 K N 0.511 120.987 120.400 0.126 0.000 2.009 63 K HA -0.267 4.055 4.320 0.003 0.000 0.210 63 K C 2.186 178.894 176.600 0.179 0.000 1.049 63 K CA 1.873 58.246 56.287 0.143 0.000 0.929 63 K CB -0.189 32.410 32.500 0.166 0.000 0.714 63 K HN 0.173 nan 8.250 nan 0.000 0.440 64 H N -0.540 118.644 119.070 0.189 0.000 2.387 64 H HA -0.018 4.540 4.556 0.003 0.000 0.299 64 H C 1.821 177.234 175.328 0.142 0.000 1.090 64 H CA 2.031 58.215 56.048 0.227 0.000 1.332 64 H CB -0.472 29.543 29.762 0.422 0.000 1.386 64 H HN 0.402 nan 8.280 nan 0.000 0.516 65 G N -1.196 107.635 108.800 0.053 0.000 2.418 65 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 65 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 65 G C 1.773 176.657 174.900 -0.026 0.000 1.158 65 G CA 1.282 46.367 45.100 -0.025 0.000 0.771 65 G HN 0.449 nan 8.290 nan 0.000 0.545 66 T N 0.818 115.374 114.554 0.002 0.000 2.684 66 T HA -0.133 4.219 4.350 0.003 0.000 0.267 66 T C 2.537 177.240 174.700 0.005 0.000 1.036 66 T CA 1.328 63.435 62.100 0.012 0.000 1.148 66 T CB -0.332 68.553 68.868 0.029 0.000 0.863 66 T HN 0.059 nan 8.240 nan 0.000 0.436 67 V N 1.105 121.007 119.914 -0.022 0.000 2.295 67 V HA -0.153 3.969 4.120 0.003 0.000 0.246 67 V C 2.648 178.714 176.094 -0.047 0.000 1.049 67 V CA 1.381 63.665 62.300 -0.027 0.000 1.024 67 V CB -0.652 31.153 31.823 -0.030 0.000 0.648 67 V HN 0.315 nan 8.190 nan 0.000 0.447 68 V N -0.384 119.451 119.914 -0.132 0.000 2.307 68 V HA -0.224 3.897 4.120 0.003 0.000 0.245 68 V C 2.251 178.359 176.094 0.023 0.000 1.045 68 V CA 1.902 64.168 62.300 -0.057 0.000 1.024 68 V CB -0.473 31.311 31.823 -0.064 0.000 0.651 68 V HN 0.430 nan 8.190 nan 0.000 0.449 69 L N -0.446 120.809 121.223 0.053 0.000 2.217 69 L HA -0.120 4.221 4.340 0.003 0.000 0.211 69 L C 2.568 179.579 176.870 0.235 0.000 1.107 69 L CA 1.509 56.453 54.840 0.173 0.000 0.783 69 L CB -0.903 41.235 42.059 0.132 0.000 0.919 69 L HN 0.383 nan 8.230 nan 0.000 0.442 70 T N 0.101 114.734 114.554 0.131 0.000 2.746 70 T HA -0.137 4.214 4.350 0.003 0.000 0.267 70 T C 2.029 176.774 174.700 0.074 0.000 1.039 70 T CA 1.330 63.505 62.100 0.125 0.000 1.142 70 T CB -0.083 68.831 68.868 0.077 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 A N 1.267 124.113 122.820 0.043 0.000 1.898 71 A HA 0.025 4.346 4.320 0.003 0.000 0.216 71 A C 2.220 179.764 177.584 -0.067 0.000 1.181 71 A CA 1.158 53.202 52.037 0.012 0.000 0.620 71 A CB -0.796 18.229 19.000 0.041 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.316 121.468 121.223 -0.118 0.000 2.046 72 L HA -0.038 4.304 4.340 0.003 0.000 0.208 72 L C 2.379 178.949 176.870 -0.499 0.000 1.077 72 L CA 2.362 56.996 54.840 -0.343 0.000 0.747 72 L CB -1.158 40.697 42.059 -0.339 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.047 107.512 108.800 -0.402 0.000 2.440 73 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 73 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 73 G C 1.529 176.205 174.900 -0.374 0.000 1.154 73 G CA 0.649 45.370 45.100 -0.632 0.000 0.767 73 G HN 0.608 nan 8.290 nan 0.000 0.552 74 G N 0.930 109.633 108.800 -0.162 0.000 2.418 74 G HA2 -0.173 3.789 3.960 0.003 0.000 0.217 74 G HA3 -0.173 3.789 3.960 0.003 0.000 0.217 74 G C 1.784 176.611 174.900 -0.123 0.000 1.158 74 G CA 0.843 45.882 45.100 -0.101 0.000 0.771 74 G HN 0.448 nan 8.290 nan 0.000 0.545 75 I N 0.348 120.833 120.570 -0.142 0.000 2.179 75 I HA -0.131 4.041 4.170 0.003 0.000 0.242 75 I C 2.732 178.785 176.117 -0.107 0.000 1.088 75 I CA 0.713 61.961 61.300 -0.087 0.000 1.357 75 I CB -0.228 37.711 38.000 -0.101 0.000 1.051 75 I HN 0.123 nan 8.210 nan 0.000 0.409 76 L N 0.458 121.525 121.223 -0.260 0.000 2.079 76 L HA -0.235 4.107 4.340 0.003 0.000 0.210 76 L C 2.332 179.061 176.870 -0.236 0.000 1.081 76 L CA 1.522 56.234 54.840 -0.214 0.000 0.752 76 L CB -0.601 41.194 42.059 -0.441 0.000 0.896 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.281 119.968 120.400 -0.253 0.000 2.442 77 K HA -0.093 4.228 4.320 0.003 0.000 0.198 77 K C 1.707 178.172 176.600 -0.225 0.000 1.042 77 K CA 0.489 56.654 56.287 -0.203 0.000 0.958 77 K CB 0.082 32.499 32.500 -0.137 0.000 0.766 77 K HN 0.124 nan 8.250 nan 0.000 0.474 78 K N 0.910 121.179 120.400 -0.218 0.000 2.486 78 K HA 0.005 4.327 4.320 0.003 0.000 0.194 78 K C -0.023 176.343 176.600 -0.389 0.000 1.033 78 K CA 0.363 56.530 56.287 -0.200 0.000 1.004 78 K CB 0.125 32.588 32.500 -0.062 0.000 0.798 78 K HN 0.072 nan 8.250 nan 0.000 0.495 79 K N -0.003 119.912 120.400 -0.809 0.000 3.257 79 K HA -0.252 4.070 4.320 0.003 0.000 0.270 79 K C 0.677 176.629 176.600 -1.080 0.000 0.984 79 K CA 0.270 55.451 56.287 -1.842 0.000 0.739 79 K CB -1.910 29.669 32.500 -1.534 0.000 1.351 79 K HN 0.500 nan 8.250 nan 0.000 0.463 80 G N -0.153 108.295 108.800 -0.587 0.000 2.253 80 G HA2 -0.324 3.638 3.960 0.003 0.000 0.251 80 G HA3 -0.324 3.638 3.960 0.003 0.000 0.251 80 G C -0.017 174.373 174.900 -0.850 0.000 0.998 80 G CA 0.332 45.117 45.100 -0.526 0.000 0.621 80 G HN 0.602 nan 8.290 nan 0.000 0.524 81 H N 1.443 120.260 119.070 -0.421 0.000 2.768 81 H HA 0.227 4.784 4.556 0.003 0.000 0.219 81 H C 1.226 176.453 175.328 -0.169 0.000 1.898 81 H CA 0.803 56.687 56.048 -0.273 0.000 1.313 81 H CB -0.726 28.920 29.762 -0.192 0.000 1.701 81 H HN 0.863 nan 8.280 nan 0.000 0.534 82 H N -0.818 118.257 119.070 0.007 0.000 2.581 82 H HA 0.094 4.651 4.556 0.003 0.000 0.275 82 H C 1.299 176.638 175.328 0.017 0.000 1.126 82 H CA -0.112 55.941 56.048 0.009 0.000 1.097 82 H CB 0.660 30.429 29.762 0.012 0.000 1.626 82 H HN 0.238 nan 8.280 nan 0.000 0.565 83 E N 2.693 123.014 120.200 0.203 0.000 2.070 83 E HA -0.202 4.150 4.350 0.003 0.000 0.197 83 E C 2.321 178.981 176.600 0.099 0.000 1.004 83 E CA 2.156 58.646 56.400 0.150 0.000 0.805 83 E CB -0.258 29.490 29.700 0.081 0.000 0.744 83 E HN 0.518 nan 8.360 nan 0.000 0.451 84 A N 0.023 122.891 122.820 0.079 0.000 1.930 84 A HA -0.157 4.164 4.320 0.003 0.000 0.217 84 A C 2.024 179.640 177.584 0.053 0.000 1.175 84 A CA 1.772 53.841 52.037 0.054 0.000 0.627 84 A CB -0.538 18.486 19.000 0.040 0.000 0.815 84 A HN 0.305 nan 8.150 nan 0.000 0.443 85 E N -0.646 119.595 120.200 0.067 0.000 2.112 85 E HA 0.009 4.361 4.350 0.003 0.000 0.190 85 E C 1.891 178.517 176.600 0.043 0.000 0.979 85 E CA 0.821 57.254 56.400 0.055 0.000 0.814 85 E CB -0.193 29.542 29.700 0.058 0.000 0.762 85 E HN 0.598 nan 8.360 nan 0.000 0.460 86 L N 0.430 121.671 121.223 0.030 0.000 2.127 86 L HA 0.004 4.346 4.340 0.003 0.000 0.203 86 L C 2.201 179.061 176.870 -0.018 0.000 1.080 86 L CA 1.056 55.875 54.840 -0.036 0.000 0.768 86 L CB -0.048 41.914 42.059 -0.161 0.000 0.924 86 L HN -0.030 nan 8.230 nan 0.000 0.444 87 K N 0.233 120.641 120.400 0.014 0.000 2.034 87 K HA -0.188 4.134 4.320 0.003 0.000 0.214 87 K C -0.665 175.951 176.600 0.027 0.000 1.051 87 K CA 2.167 58.465 56.287 0.018 0.000 0.931 87 K CB -1.065 31.451 32.500 0.027 0.000 0.715 87 K HN 0.307 nan 8.250 nan 0.000 0.446 88 P HA -0.152 nan 4.420 nan 0.000 0.218 88 P C 1.477 178.826 177.300 0.081 0.000 1.149 88 P CA 1.282 64.410 63.100 0.047 0.000 0.817 88 P CB -0.032 31.697 31.700 0.049 0.000 0.785 89 L N -0.682 120.595 121.223 0.089 0.000 2.109 89 L HA -0.067 4.275 4.340 0.003 0.000 0.207 89 L C 2.777 179.733 176.870 0.144 0.000 1.086 89 L CA 1.298 56.225 54.840 0.144 0.000 0.760 89 L CB -1.074 41.030 42.059 0.074 0.000 0.910 89 L HN -0.058 nan 8.230 nan 0.000 0.437 90 A N -0.273 122.581 122.820 0.055 0.000 1.877 90 A HA -0.247 4.074 4.320 0.003 0.000 0.216 90 A C 2.213 179.901 177.584 0.173 0.000 1.186 90 A CA 1.543 53.648 52.037 0.113 0.000 0.620 90 A CB -0.432 18.589 19.000 0.035 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.443 91 Q N -0.877 118.965 119.800 0.070 0.000 2.079 91 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 91 Q C 2.460 178.414 176.000 -0.077 0.000 0.974 91 Q CA 1.500 57.293 55.803 -0.017 0.000 0.840 91 Q CB -0.270 28.456 28.738 -0.020 0.000 0.898 91 Q HN 0.675 nan 8.270 nan 0.000 0.430 92 S N -0.026 115.672 115.700 -0.004 0.000 2.368 92 S HA -0.189 4.283 4.470 0.003 0.000 0.225 92 S C 1.637 176.098 174.600 -0.232 0.000 1.030 92 S CA 1.297 59.426 58.200 -0.119 0.000 0.999 92 S CB -0.091 63.135 63.200 0.044 0.000 0.844 92 S HN 0.435 nan 8.310 nan 0.000 0.459 93 H N 0.595 119.650 119.070 -0.025 0.000 2.436 93 H HA 0.358 4.916 4.556 0.003 0.000 0.294 93 H C 2.234 177.410 175.328 -0.254 0.000 1.048 93 H CA 1.129 57.220 56.048 0.072 0.000 1.353 93 H CB -0.388 29.522 29.762 0.246 0.000 1.414 93 H HN 0.479 nan 8.280 nan 0.000 0.536 94 A N 0.036 122.597 122.820 -0.431 0.000 1.843 94 A HA -0.139 4.183 4.320 0.003 0.000 0.213 94 A C 2.499 179.429 177.584 -1.090 0.000 1.202 94 A CA 1.978 53.188 52.037 -1.377 0.000 0.607 94 A CB -0.992 17.186 19.000 -1.369 0.000 0.847 94 A HN 0.539 nan 8.150 nan 0.000 0.445 95 T N -2.017 112.180 114.554 -0.595 0.000 2.809 95 T HA -0.065 4.287 4.350 0.003 0.000 0.260 95 T C 1.951 176.444 174.700 -0.344 0.000 1.039 95 T CA 1.638 63.498 62.100 -0.401 0.000 1.141 95 T CB -0.199 68.514 68.868 -0.259 0.000 0.869 95 T HN 0.435 nan 8.240 nan 0.000 0.437 96 K N -0.156 120.000 120.400 -0.407 0.000 2.044 96 K HA -0.031 4.291 4.320 0.003 0.000 0.204 96 K C 2.412 178.795 176.600 -0.362 0.000 1.045 96 K CA 0.774 56.807 56.287 -0.424 0.000 0.951 96 K CB -0.032 32.109 32.500 -0.598 0.000 0.738 96 K HN 0.412 nan 8.250 nan 0.000 0.443 97 H N 1.287 120.211 119.070 -0.243 0.000 2.544 97 H HA 0.119 4.677 4.556 0.003 0.000 0.269 97 H C -0.102 175.133 175.328 -0.155 0.000 0.970 97 H CA 0.560 56.466 56.048 -0.237 0.000 1.219 97 H CB 0.394 29.938 29.762 -0.364 0.000 1.421 97 H HN 0.132 nan 8.280 nan 0.000 0.555 98 K N 0.627 120.954 120.400 -0.122 0.000 3.244 98 K HA -0.140 4.182 4.320 0.003 0.000 0.270 98 K C -0.603 176.112 176.600 0.192 0.000 1.016 98 K CA 0.279 56.560 56.287 -0.010 0.000 0.754 98 K CB -2.120 30.441 32.500 0.101 0.000 1.326 98 K HN 0.232 nan 8.250 nan 0.000 0.465 99 I N 1.603 122.277 120.570 0.172 0.000 2.297 99 I HA 0.206 4.378 4.170 0.003 0.000 0.291 99 I C -1.809 174.525 176.117 0.361 0.000 1.033 99 I CA -2.964 58.495 61.300 0.265 0.000 1.253 99 I CB 0.453 38.692 38.000 0.398 0.000 1.396 99 I HN -0.080 nan 8.210 nan 0.000 0.476 100 P HA 0.100 nan 4.420 nan 0.000 0.267 100 P C 1.277 178.625 177.300 0.079 0.000 1.200 100 P CA -0.162 62.904 63.100 -0.057 0.000 0.772 100 P CB 1.179 32.586 31.700 -0.489 0.000 0.855 101 I N 2.267 122.939 120.570 0.170 0.000 2.423 101 I HA -0.272 3.900 4.170 0.003 0.000 0.254 101 I C 2.089 178.141 176.117 -0.109 0.000 1.151 101 I CA 1.786 63.084 61.300 -0.003 0.000 1.421 101 I CB -0.303 37.649 38.000 -0.080 0.000 1.079 101 I HN 0.250 nan 8.210 nan 0.000 0.431 102 K N -0.107 120.183 120.400 -0.184 0.000 2.113 102 K HA -0.242 4.080 4.320 0.003 0.000 0.208 102 K C 1.860 178.128 176.600 -0.552 0.000 1.047 102 K CA 1.853 57.911 56.287 -0.381 0.000 0.928 102 K CB -0.399 31.884 32.500 -0.360 0.000 0.716 102 K HN 0.367 nan 8.250 nan 0.000 0.446 103 Y N -0.116 119.959 120.300 -0.376 0.000 2.373 103 Y HA -0.037 4.515 4.550 0.004 0.000 0.293 103 Y C 1.811 177.705 175.900 -0.010 0.000 1.129 103 Y CA 0.340 58.349 58.100 -0.152 0.000 1.226 103 Y CB -0.238 38.317 38.460 0.159 0.000 1.000 103 Y HN 0.011 nan 8.280 nan 0.000 0.549 104 L N 0.110 121.411 121.223 0.129 0.000 2.156 104 L HA -0.153 4.189 4.340 0.003 0.000 0.208 104 L C 2.318 179.238 176.870 0.084 0.000 1.095 104 L CA 1.512 56.423 54.840 0.119 0.000 0.770 104 L CB -1.146 40.924 42.059 0.018 0.000 0.914 104 L HN 0.311 nan 8.230 nan 0.000 0.439 105 E N -0.050 120.130 120.200 -0.033 0.000 2.051 105 E HA -0.238 4.114 4.350 0.003 0.000 0.192 105 E C 2.275 178.946 176.600 0.119 0.000 0.991 105 E CA 1.184 57.580 56.400 -0.007 0.000 0.799 105 E CB -0.020 29.616 29.700 -0.107 0.000 0.748 105 E HN 0.244 nan 8.360 nan 0.000 0.449 106 F N 1.158 121.116 119.950 0.014 0.000 2.095 106 F HA -0.177 4.352 4.527 0.003 0.000 0.298 106 F C 2.458 178.269 175.800 0.017 0.000 1.104 106 F CA 0.878 58.825 58.000 -0.087 0.000 1.232 106 F CB -0.909 37.887 39.000 -0.340 0.000 0.987 106 F HN 0.126 nan 8.300 nan 0.000 0.475 107 I N -0.889 119.838 120.570 0.262 0.000 2.394 107 I HA -0.276 3.895 4.170 0.003 0.000 0.251 107 I C 2.310 178.524 176.117 0.161 0.000 1.136 107 I CA 0.945 62.356 61.300 0.185 0.000 1.425 107 I CB -0.225 37.889 38.000 0.189 0.000 1.079 107 I HN 0.021 nan 8.210 nan 0.000 0.425 108 S N 0.706 116.509 115.700 0.171 0.000 2.359 108 S HA -0.220 4.252 4.470 0.003 0.000 0.224 108 S C 1.545 176.242 174.600 0.162 0.000 1.035 108 S CA 1.713 60.005 58.200 0.153 0.000 1.018 108 S CB -0.392 62.900 63.200 0.154 0.000 0.876 108 S HN 0.504 nan 8.310 nan 0.000 0.448 109 D N 1.684 122.194 120.400 0.183 0.000 2.144 109 D HA -0.018 4.624 4.640 0.003 0.000 0.199 109 D C 2.116 178.535 176.300 0.199 0.000 0.984 109 D CA 1.206 55.324 54.000 0.197 0.000 0.834 109 D CB -0.511 40.419 40.800 0.216 0.000 0.955 109 D HN 0.391 nan 8.370 nan 0.000 0.465 110 A N 0.640 123.562 122.820 0.169 0.000 1.902 110 A HA -0.144 4.178 4.320 0.003 0.000 0.217 110 A C 2.371 180.044 177.584 0.149 0.000 1.181 110 A CA 0.888 53.006 52.037 0.135 0.000 0.623 110 A CB -0.702 18.343 19.000 0.076 0.000 0.818 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 I N 0.019 120.668 120.570 0.131 0.000 2.179 111 I HA -0.249 3.922 4.170 0.003 0.000 0.242 111 I C 2.193 178.380 176.117 0.115 0.000 1.088 111 I CA 0.940 62.306 61.300 0.110 0.000 1.357 111 I CB -0.287 37.777 38.000 0.106 0.000 1.051 111 I HN 0.251 nan 8.210 nan 0.000 0.409 112 I N 0.311 120.989 120.570 0.181 0.000 2.163 112 I HA -0.347 3.825 4.170 0.003 0.000 0.243 112 I C 2.595 178.892 176.117 0.301 0.000 1.085 112 I CA 1.978 63.438 61.300 0.266 0.000 1.347 112 I CB -1.671 36.516 38.000 0.312 0.000 1.044 112 I HN 0.358 nan 8.210 nan 0.000 0.408 113 H N 0.946 120.136 119.070 0.200 0.000 2.290 113 H HA -0.126 4.435 4.556 0.008 0.000 0.298 113 H C 2.256 177.665 175.328 0.135 0.000 1.087 113 H CA 2.320 58.479 56.048 0.185 0.000 1.291 113 H CB -0.083 29.747 29.762 0.113 0.000 1.369 113 H HN 0.014 nan 8.280 nan 0.000 0.492 114 V N 0.717 120.751 119.914 0.199 0.000 2.324 114 V HA -0.291 3.831 4.120 0.003 0.000 0.250 114 V C 2.692 178.786 176.094 -0.001 0.000 1.060 114 V CA 1.929 64.273 62.300 0.073 0.000 1.042 114 V CB -0.706 31.150 31.823 0.055 0.000 0.650 114 V HN 0.409 nan 8.190 nan 0.000 0.450 115 L N -1.057 120.140 121.223 -0.043 0.000 2.012 115 L HA -0.212 4.130 4.340 0.003 0.000 0.210 115 L C 2.689 179.515 176.870 -0.073 0.000 1.073 115 L CA 1.715 56.434 54.840 -0.202 0.000 0.748 115 L CB -0.850 40.676 42.059 -0.889 0.000 0.891 115 L HN 0.406 nan 8.230 nan 0.000 0.431 116 H N -1.441 117.679 119.070 0.083 0.000 2.353 116 H HA -0.141 4.414 4.556 -0.002 0.000 0.300 116 H C 2.605 177.912 175.328 -0.034 0.000 1.090 116 H CA 1.723 57.840 56.048 0.116 0.000 1.327 116 H CB -0.076 29.729 29.762 0.072 0.000 1.383 116 H HN 0.258 nan 8.280 nan 0.000 0.508 117 S N 0.276 115.957 115.700 -0.031 0.000 2.383 117 S HA -0.093 4.379 4.470 0.003 0.000 0.227 117 S C 1.901 176.424 174.600 -0.128 0.000 1.026 117 S CA 1.127 59.267 58.200 -0.100 0.000 0.981 117 S CB 0.122 63.253 63.200 -0.115 0.000 0.818 117 S HN 0.369 nan 8.310 nan 0.000 0.472 118 K N -0.566 119.709 120.400 -0.208 0.000 2.361 118 K HA 0.099 4.420 4.320 0.003 0.000 0.196 118 K C 0.065 176.252 176.600 -0.687 0.000 1.039 118 K CA 0.513 56.512 56.287 -0.481 0.000 1.001 118 K CB 0.133 32.228 32.500 -0.675 0.000 0.795 118 K HN 0.487 nan 8.250 nan 0.000 0.495 119 H N 0.571 119.620 119.070 -0.035 0.000 2.535 119 H HA 0.190 4.747 4.556 0.001 0.000 0.232 119 H C -2.639 172.730 175.328 0.068 0.000 1.405 119 H CA -1.926 54.124 56.048 0.003 0.000 1.224 119 H CB 0.438 30.186 29.762 -0.024 0.000 1.763 119 H HN 0.055 nan 8.280 nan 0.000 0.529 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C 1.209 178.586 177.300 0.128 0.000 1.220 120 P CA 0.968 64.145 63.100 0.129 0.000 0.768 120 P CB 1.200 32.930 31.700 0.051 0.000 0.848 121 G N 2.963 111.856 108.800 0.155 0.000 2.184 121 G HA2 -0.273 3.689 3.960 0.003 0.000 0.264 121 G HA3 -0.273 3.689 3.960 0.003 0.000 0.264 121 G C 0.523 175.496 174.900 0.122 0.000 0.975 121 G CA 0.596 45.763 45.100 0.113 0.000 0.642 121 G HN 0.589 nan 8.290 nan 0.000 0.536 122 D N -1.273 119.228 120.400 0.169 0.000 2.501 122 D HA 0.351 4.993 4.640 0.003 0.000 0.224 122 D C -0.184 176.242 176.300 0.211 0.000 1.202 122 D CA -0.543 53.549 54.000 0.155 0.000 0.829 122 D CB -0.029 40.859 40.800 0.146 0.000 1.023 122 D HN 0.157 nan 8.370 nan 0.000 0.499 123 F N 0.842 120.805 119.950 0.022 0.000 2.564 123 F HA 0.625 5.149 4.527 -0.005 0.000 0.368 123 F C 0.349 176.154 175.800 0.008 0.000 1.127 123 F CA -1.117 56.844 58.000 -0.065 0.000 1.170 123 F CB 0.462 39.319 39.000 -0.239 0.000 1.397 123 F HN -0.106 nan 8.300 nan 0.000 0.493 124 G N 1.984 110.753 108.800 -0.053 0.000 2.634 124 G HA2 0.397 4.359 3.960 0.003 0.000 0.255 124 G HA3 0.397 4.359 3.960 0.003 0.000 0.255 124 G C 0.835 175.608 174.900 -0.212 0.000 1.205 124 G CA -0.111 44.937 45.100 -0.088 0.000 0.884 124 G HN 0.841 nan 8.290 nan 0.000 0.549 125 A N 0.179 122.922 122.820 -0.128 0.000 1.940 125 A HA -0.113 4.208 4.320 0.003 0.000 0.219 125 A C 2.072 179.570 177.584 -0.143 0.000 1.176 125 A CA 2.356 54.312 52.037 -0.135 0.000 0.631 125 A CB -0.523 18.432 19.000 -0.076 0.000 0.814 125 A HN 0.718 nan 8.150 nan 0.000 0.446 126 D N 0.451 120.789 120.400 -0.103 0.000 2.117 126 D HA -0.028 4.614 4.640 0.003 0.000 0.198 126 D C 1.838 178.082 176.300 -0.093 0.000 0.982 126 D CA 1.613 55.565 54.000 -0.080 0.000 0.828 126 D CB -0.862 39.910 40.800 -0.045 0.000 0.967 126 D HN 0.379 nan 8.370 nan 0.000 0.464 127 A N 0.472 123.225 122.820 -0.111 0.000 1.877 127 A HA -0.244 4.078 4.320 0.003 0.000 0.216 127 A C 2.319 179.817 177.584 -0.143 0.000 1.186 127 A CA 2.005 54.014 52.037 -0.047 0.000 0.620 127 A CB -0.998 18.050 19.000 0.081 0.000 0.822 127 A HN 0.378 nan 8.150 nan 0.000 0.443 128 Q N -0.550 118.903 119.800 -0.578 0.000 2.084 128 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 128 Q C 2.038 177.955 176.000 -0.139 0.000 0.978 128 Q CA 1.768 57.250 55.803 -0.534 0.000 0.844 128 Q CB -0.572 27.796 28.738 -0.617 0.000 0.898 128 Q HN 0.568 nan 8.270 nan 0.000 0.426 129 G N 0.328 109.051 108.800 -0.129 0.000 2.446 129 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 129 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 129 G C 1.447 176.306 174.900 -0.069 0.000 1.168 129 G CA 1.006 46.060 45.100 -0.076 0.000 0.771 129 G HN 0.516 nan 8.290 nan 0.000 0.551 130 A N 0.186 122.962 122.820 -0.072 0.000 1.873 130 A HA 0.040 4.362 4.320 0.003 0.000 0.215 130 A C 2.342 179.876 177.584 -0.083 0.000 1.186 130 A CA 2.285 54.259 52.037 -0.104 0.000 0.616 130 A CB -0.408 18.541 19.000 -0.084 0.000 0.823 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 M N 0.164 119.782 119.600 0.031 0.000 2.117 131 M HA -0.106 4.376 4.480 0.003 0.000 0.262 131 M C 1.983 178.317 176.300 0.057 0.000 1.065 131 M CA 2.480 57.833 55.300 0.089 0.000 1.114 131 M CB -1.067 31.688 32.600 0.259 0.000 1.361 131 M HN 0.378 nan 8.290 nan 0.000 0.408 132 T N 0.519 115.108 114.554 0.058 0.000 2.684 132 T HA -0.180 4.171 4.350 0.003 0.000 0.267 132 T C 1.832 176.533 174.700 0.002 0.000 1.036 132 T CA 1.817 63.945 62.100 0.046 0.000 1.148 132 T CB -0.243 68.648 68.868 0.039 0.000 0.863 132 T HN 0.440 nan 8.240 nan 0.000 0.436 133 K N 0.908 121.276 120.400 -0.054 0.000 2.063 133 K HA -0.071 4.250 4.320 0.003 0.000 0.208 133 K C 2.657 179.194 176.600 -0.105 0.000 1.048 133 K CA 1.325 57.554 56.287 -0.098 0.000 0.928 133 K CB -0.330 32.065 32.500 -0.174 0.000 0.713 133 K HN 0.308 nan 8.250 nan 0.000 0.442 134 A N 1.223 123.953 122.820 -0.150 0.000 1.902 134 A HA -0.132 4.190 4.320 0.003 0.000 0.217 134 A C 2.099 179.721 177.584 0.062 0.000 1.181 134 A CA 1.268 53.246 52.037 -0.099 0.000 0.623 134 A CB -0.582 18.351 19.000 -0.113 0.000 0.818 134 A HN 0.173 nan 8.150 nan 0.000 0.443 135 L N -0.881 120.375 121.223 0.055 0.000 2.141 135 L HA -0.168 4.174 4.340 0.003 0.000 0.209 135 L C 2.534 179.508 176.870 0.173 0.000 1.094 135 L CA 1.377 56.290 54.840 0.121 0.000 0.763 135 L CB -0.512 41.605 42.059 0.096 0.000 0.908 135 L HN 0.462 nan 8.230 nan 0.000 0.437 136 E N -0.002 120.255 120.200 0.096 0.000 2.072 136 E HA -0.243 4.109 4.350 0.003 0.000 0.191 136 E C 2.094 178.738 176.600 0.072 0.000 0.985 136 E CA 0.947 57.387 56.400 0.067 0.000 0.801 136 E CB -0.103 29.615 29.700 0.030 0.000 0.750 136 E HN 0.230 nan 8.360 nan 0.000 0.452 137 L N 0.660 121.942 121.223 0.098 0.000 2.042 137 L HA -0.173 4.168 4.340 0.003 0.000 0.210 137 L C 2.085 179.061 176.870 0.178 0.000 1.076 137 L CA 1.597 56.520 54.840 0.138 0.000 0.749 137 L CB -0.602 41.572 42.059 0.190 0.000 0.893 137 L HN 0.105 nan 8.230 nan 0.000 0.432 138 F N 0.412 120.381 119.950 0.032 0.000 2.069 138 F HA -0.237 4.292 4.527 0.004 0.000 0.298 138 F C 2.754 178.489 175.800 -0.108 0.000 1.113 138 F CA 2.151 60.102 58.000 -0.081 0.000 1.214 138 F CB -0.449 38.498 39.000 -0.088 0.000 0.978 138 F HN 0.057 nan 8.300 nan 0.000 0.474 139 R N 0.517 120.945 120.500 -0.120 0.000 2.091 139 R HA -0.221 4.121 4.340 0.003 0.000 0.238 139 R C 2.406 178.552 176.300 -0.256 0.000 1.136 139 R CA 1.805 57.747 56.100 -0.264 0.000 0.959 139 R CB -0.728 29.536 30.300 -0.060 0.000 0.856 139 R HN 0.463 nan 8.270 nan 0.000 0.437 140 N N -0.089 118.534 118.700 -0.128 0.000 2.188 140 N HA -0.147 4.595 4.740 0.003 0.000 0.184 140 N C 0.658 176.103 175.510 -0.109 0.000 1.018 140 N CA 1.374 54.367 53.050 -0.095 0.000 0.858 140 N CB 0.030 38.498 38.487 -0.031 0.000 0.989 140 N HN 0.224 nan 8.380 nan 0.000 0.426 141 D N 0.833 121.168 120.400 -0.108 0.000 2.149 141 D HA -0.011 4.631 4.640 0.003 0.000 0.201 141 D C 2.052 178.237 176.300 -0.191 0.000 0.972 141 D CA 0.431 54.382 54.000 -0.082 0.000 0.835 141 D CB -0.111 40.719 40.800 0.049 0.000 0.966 141 D HN 0.352 nan 8.370 nan 0.000 0.476 142 I N 1.139 121.483 120.570 -0.377 0.000 2.226 142 I HA -0.262 3.910 4.170 0.003 0.000 0.245 142 I C 2.435 178.288 176.117 -0.440 0.000 1.100 142 I CA 1.021 62.035 61.300 -0.476 0.000 1.374 142 I CB -0.238 37.309 38.000 -0.755 0.000 1.057 142 I HN -0.073 nan 8.210 nan 0.000 0.413 143 A N 0.848 123.436 122.820 -0.386 0.000 1.940 143 A HA -0.223 4.099 4.320 0.003 0.000 0.219 143 A C 2.556 180.107 177.584 -0.056 0.000 1.176 143 A CA 2.005 53.901 52.037 -0.235 0.000 0.631 143 A CB -0.852 18.052 19.000 -0.160 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.195 122.591 122.820 -0.056 0.000 1.883 144 A HA -0.178 4.144 4.320 0.003 0.000 0.217 144 A C 2.081 179.689 177.584 0.040 0.000 1.186 144 A CA 1.888 53.924 52.037 -0.002 0.000 0.624 144 A CB -0.368 18.626 19.000 -0.009 0.000 0.822 144 A HN 0.383 nan 8.150 nan 0.000 0.444 145 K N -1.009 119.415 120.400 0.039 0.000 2.097 145 K HA -0.123 4.199 4.320 0.003 0.000 0.206 145 K C 1.809 178.538 176.600 0.214 0.000 1.049 145 K CA 1.261 57.606 56.287 0.096 0.000 0.933 145 K CB -0.712 31.835 32.500 0.078 0.000 0.717 145 K HN 0.597 nan 8.250 nan 0.000 0.442 146 Y N 1.781 122.087 120.300 0.010 0.000 2.181 146 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 146 Y C 2.527 178.471 175.900 0.073 0.000 1.146 146 Y CA 0.959 59.107 58.100 0.080 0.000 1.164 146 Y CB -0.553 37.978 38.460 0.119 0.000 0.982 146 Y HN 0.101 nan 8.280 nan 0.000 0.515 147 K N 0.502 121.021 120.400 0.199 0.000 2.057 147 K HA -0.245 4.077 4.320 0.003 0.000 0.207 147 K C 2.128 178.772 176.600 0.074 0.000 1.049 147 K CA 1.722 58.071 56.287 0.104 0.000 0.931 147 K CB -0.226 32.311 32.500 0.062 0.000 0.714 147 K HN 0.344 nan 8.250 nan 0.000 0.440 148 E N 0.477 120.719 120.200 0.071 0.000 2.086 148 E HA -0.220 4.132 4.350 0.003 0.000 0.200 148 E C 1.794 178.418 176.600 0.041 0.000 1.012 148 E CA 1.625 58.053 56.400 0.047 0.000 0.812 148 E CB -0.065 29.662 29.700 0.044 0.000 0.743 148 E HN 0.373 nan 8.360 nan 0.000 0.453 149 L N -0.800 120.455 121.223 0.053 0.000 2.554 149 L HA 0.134 4.476 4.340 0.003 0.000 0.226 149 L C 1.429 178.326 176.870 0.046 0.000 1.137 149 L CA 0.360 55.219 54.840 0.030 0.000 0.863 149 L CB 0.048 42.105 42.059 -0.004 0.000 0.985 149 L HN 0.393 nan 8.230 nan 0.000 0.451 150 G N 0.555 109.389 108.800 0.058 0.000 2.198 150 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 150 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 150 G C 0.025 174.954 174.900 0.049 0.000 1.025 150 G CA -0.085 45.039 45.100 0.040 0.000 0.769 150 G HN 0.239 nan 8.290 nan 0.000 0.507 151 F N 0.568 120.454 119.950 -0.105 0.000 2.410 151 F HA 0.629 5.158 4.527 0.003 0.000 0.348 151 F C 1.018 176.739 175.800 -0.132 0.000 1.106 151 F CA -0.623 57.263 58.000 -0.191 0.000 1.163 151 F CB 1.250 39.992 39.000 -0.429 0.000 1.129 151 F HN 0.036 nan 8.300 nan 0.000 0.516 152 Q N 3.764 122.970 119.800 -0.990 0.000 2.534 152 Q HA 0.382 4.724 4.340 0.003 0.000 0.252 152 Q C 0.491 175.822 176.000 -1.115 0.000 0.850 152 Q CA 0.629 55.962 55.803 -0.783 0.000 0.974 152 Q CB 1.229 29.733 28.738 -0.390 0.000 1.205 152 Q HN 0.868 nan 8.270 nan 0.000 0.593 153 G N 0.000 107.989 108.800 -1.352 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.646 45.100 -0.757 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925