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 2q7r_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.003 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 Q N 1.208 121.010 119.800 0.004 0.000 2.250 3 Q HA -0.337 4.004 4.340 0.001 0.000 0.215 3 Q C 1.449 177.454 176.000 0.009 0.000 1.002 3 Q CA 2.717 58.524 55.803 0.007 0.000 0.910 3 Q CB 0.045 28.787 28.738 0.006 0.000 0.939 3 Q HN 0.625 nan 8.270 nan 0.000 0.416 4 E N -0.702 119.503 120.200 0.007 0.000 2.000 4 E HA -0.247 4.103 4.350 0.001 0.000 0.199 4 E C 1.970 178.577 176.600 0.011 0.000 1.011 4 E CA 2.495 58.900 56.400 0.008 0.000 0.836 4 E CB -0.605 29.099 29.700 0.006 0.000 0.778 4 E HN 0.682 nan 8.360 nan 0.000 0.462 5 T N -0.433 114.127 114.554 0.010 0.000 2.653 5 T HA -0.189 4.162 4.350 0.001 0.000 0.268 5 T C 2.158 176.873 174.700 0.024 0.000 1.035 5 T CA 2.384 64.493 62.100 0.015 0.000 1.154 5 T CB -1.108 67.766 68.868 0.009 0.000 0.862 5 T HN 0.080 nan 8.240 nan 0.000 0.441 6 V N 2.142 122.070 119.914 0.022 0.000 2.428 6 V HA -0.158 3.962 4.120 0.001 0.000 0.255 6 V C 3.014 179.128 176.094 0.033 0.000 1.080 6 V CA 1.938 64.257 62.300 0.031 0.000 1.083 6 V CB -1.691 30.145 31.823 0.023 0.000 0.665 6 V HN 0.779 nan 8.190 nan 0.000 0.461 7 G N 1.002 109.816 108.800 0.024 0.000 2.434 7 G HA2 -0.254 3.707 3.960 0.001 0.000 0.214 7 G HA3 -0.254 3.707 3.960 0.001 0.000 0.214 7 G C 0.970 175.881 174.900 0.018 0.000 1.202 7 G CA 0.735 45.846 45.100 0.019 0.000 0.788 7 G HN 0.710 nan 8.290 nan 0.000 0.539 8 N N 0.513 119.225 118.700 0.020 0.000 2.654 8 N HA 0.141 4.881 4.740 0.001 0.000 0.204 8 N C 0.844 176.373 175.510 0.031 0.000 1.446 8 N CA 0.522 53.583 53.050 0.018 0.000 0.895 8 N CB 0.433 38.931 38.487 0.018 0.000 1.132 8 N HN 0.380 nan 8.380 nan 0.000 0.462 9 V N -5.144 114.795 119.914 0.041 0.000 3.331 9 V HA 0.086 4.206 4.120 0.001 0.000 0.259 9 V C 1.273 177.391 176.094 0.041 0.000 1.735 9 V CA -0.229 62.118 62.300 0.078 0.000 1.032 9 V CB -0.289 31.673 31.823 0.231 0.000 0.892 9 V HN -0.001 nan 8.190 nan 0.000 0.384 10 V N 1.904 121.837 119.914 0.032 0.000 2.233 10 V HA -0.276 3.844 4.120 0.001 0.000 0.252 10 V C 2.622 178.707 176.094 -0.016 0.000 1.063 10 V CA 3.050 65.364 62.300 0.023 0.000 1.032 10 V CB -0.616 31.218 31.823 0.018 0.000 0.645 10 V HN 0.563 nan 8.190 nan 0.000 0.446 11 L N -0.934 120.259 121.223 -0.049 0.000 2.013 11 L HA -0.222 4.118 4.340 0.001 0.000 0.212 11 L C 2.378 179.144 176.870 -0.173 0.000 1.073 11 L CA 2.043 56.834 54.840 -0.082 0.000 0.753 11 L CB -1.759 40.256 42.059 -0.074 0.000 0.890 11 L HN 0.322 nan 8.230 nan 0.000 0.432 12 L N -0.407 120.626 121.223 -0.318 0.000 2.079 12 L HA -0.196 4.144 4.340 0.001 0.000 0.210 12 L C 2.810 179.431 176.870 -0.416 0.000 1.081 12 L CA 1.157 55.567 54.840 -0.717 0.000 0.752 12 L CB -0.695 40.475 42.059 -1.482 0.000 0.896 12 L HN 0.265 nan 8.230 nan 0.000 0.433 13 A N 0.349 123.146 122.820 -0.038 0.000 1.858 13 A HA -0.197 4.123 4.320 0.001 0.000 0.216 13 A C 2.167 179.797 177.584 0.076 0.000 1.190 13 A CA 1.595 53.740 52.037 0.181 0.000 0.617 13 A CB -0.644 18.459 19.000 0.172 0.000 0.827 13 A HN 0.237 nan 8.150 nan 0.000 0.443 14 I N -0.890 119.690 120.570 0.016 0.000 2.069 14 I HA -0.267 3.903 4.170 0.001 0.000 0.237 14 I C 2.447 178.565 176.117 0.001 0.000 1.053 14 I CA 1.841 63.147 61.300 0.010 0.000 1.311 14 I CB -0.413 37.584 38.000 -0.005 0.000 1.030 14 I HN 0.211 nan 8.210 nan 0.000 0.398 15 V N 0.237 120.124 119.914 -0.044 0.000 2.282 15 V HA -0.387 3.734 4.120 0.001 0.000 0.249 15 V C 2.450 178.553 176.094 0.015 0.000 1.057 15 V CA 2.911 65.184 62.300 -0.044 0.000 1.032 15 V CB -0.641 31.122 31.823 -0.101 0.000 0.645 15 V HN 0.610 nan 8.190 nan 0.000 0.447 16 T N 0.833 115.399 114.554 0.020 0.000 2.720 16 T HA -0.146 4.205 4.350 0.001 0.000 0.268 16 T C 1.878 176.663 174.700 0.142 0.000 1.037 16 T CA 1.703 63.876 62.100 0.122 0.000 1.144 16 T CB -0.313 68.706 68.868 0.252 0.000 0.864 16 T HN 0.288 nan 8.240 nan 0.000 0.444 17 L N 0.069 121.353 121.223 0.102 0.000 2.131 17 L HA 0.001 4.342 4.340 0.001 0.000 0.210 17 L C 2.348 179.257 176.870 0.066 0.000 1.092 17 L CA 1.349 56.238 54.840 0.082 0.000 0.759 17 L CB -1.070 41.026 42.059 0.062 0.000 0.903 17 L HN 0.286 nan 8.230 nan 0.000 0.435 18 I N 0.044 120.648 120.570 0.058 0.000 2.090 18 I HA -0.298 3.872 4.170 0.001 0.000 0.236 18 I C 2.720 178.860 176.117 0.039 0.000 1.064 18 I CA 1.664 62.993 61.300 0.048 0.000 1.324 18 I CB -0.355 37.665 38.000 0.033 0.000 1.044 18 I HN 0.269 nan 8.210 nan 0.000 0.399 19 S N -0.422 115.308 115.700 0.050 0.000 2.402 19 S HA -0.197 4.273 4.470 0.001 0.000 0.233 19 S C 2.068 176.591 174.600 -0.128 0.000 1.030 19 S CA 1.412 59.600 58.200 -0.019 0.000 1.003 19 S CB -1.209 62.126 63.200 0.224 0.000 0.813 19 S HN 0.285 nan 8.310 nan 0.000 0.477 20 V N 0.715 120.640 119.914 0.019 0.000 2.427 20 V HA -0.068 4.052 4.120 0.001 0.000 0.248 20 V C 2.484 178.562 176.094 -0.026 0.000 1.051 20 V CA 1.493 63.795 62.300 0.003 0.000 1.048 20 V CB -0.221 31.652 31.823 0.084 0.000 0.666 20 V HN 0.495 nan 8.190 nan 0.000 0.456 21 V N 0.268 120.189 119.914 0.010 0.000 2.323 21 V HA -0.272 3.848 4.120 0.001 0.000 0.244 21 V C 2.505 178.648 176.094 0.080 0.000 1.041 21 V CA 2.391 64.717 62.300 0.042 0.000 1.025 21 V CB -0.374 31.481 31.823 0.053 0.000 0.656 21 V HN 0.845 nan 8.190 nan 0.000 0.451 22 Q N 0.062 119.902 119.800 0.066 0.000 2.061 22 Q HA -0.293 4.047 4.340 0.001 0.000 0.204 22 Q C 1.856 177.841 176.000 -0.025 0.000 0.984 22 Q CA 2.569 58.469 55.803 0.161 0.000 0.846 22 Q CB -0.596 28.185 28.738 0.072 0.000 0.902 22 Q HN 0.566 nan 8.270 nan 0.000 0.421 23 N N 0.546 119.056 118.700 -0.317 0.000 2.132 23 N HA -0.149 4.591 4.740 0.001 0.000 0.191 23 N C 1.642 177.075 175.510 -0.127 0.000 1.015 23 N CA 1.729 54.507 53.050 -0.453 0.000 0.864 23 N CB -0.712 37.472 38.487 -0.505 0.000 1.006 23 N HN 0.532 nan 8.380 nan 0.000 0.430 24 G N -0.633 108.183 108.800 0.026 0.000 2.394 24 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 24 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 24 G C 1.342 176.421 174.900 0.299 0.000 1.165 24 G CA 0.364 45.539 45.100 0.125 0.000 0.784 24 G HN 0.323 nan 8.290 nan 0.000 0.535 25 F N 1.813 121.901 119.950 0.229 0.000 2.065 25 F HA -0.038 4.489 4.527 0.001 0.000 0.298 25 F C 2.181 178.295 175.800 0.524 0.000 1.112 25 F CA 0.669 58.880 58.000 0.351 0.000 1.212 25 F CB -0.854 38.357 39.000 0.352 0.000 0.975 25 F HN 0.115 nan 8.300 nan 0.000 0.476 26 F N 1.248 121.117 119.950 -0.134 0.000 2.043 26 F HA -0.151 4.376 4.527 0.000 0.000 0.297 26 F C 2.780 178.528 175.800 -0.086 0.000 1.121 26 F CA 1.526 59.378 58.000 -0.248 0.000 1.199 26 F CB -1.764 36.912 39.000 -0.540 0.000 0.968 26 F HN 0.096 nan 8.300 nan 0.000 0.478 27 A N -1.544 121.386 122.820 0.184 0.000 2.225 27 A HA -0.206 4.115 4.320 0.001 0.000 0.215 27 A C 1.869 179.569 177.584 0.193 0.000 1.164 27 A CA 1.773 53.896 52.037 0.144 0.000 0.710 27 A CB -1.184 17.874 19.000 0.097 0.000 0.780 27 A HN 0.619 nan 8.150 nan 0.000 0.473 28 H N -0.858 118.309 119.070 0.162 0.000 2.370 28 H HA 0.127 4.683 4.556 0.001 0.000 0.304 28 H C 1.688 177.094 175.328 0.131 0.000 1.055 28 H CA 1.490 57.628 56.048 0.149 0.000 1.373 28 H CB -0.046 29.837 29.762 0.202 0.000 1.423 28 H HN 0.109 nan 8.280 nan 0.000 0.533 29 K N 0.334 120.709 120.400 -0.041 0.000 2.442 29 K HA -0.027 4.293 4.320 0.001 0.000 0.199 29 K C 1.895 178.505 176.600 0.016 0.000 1.044 29 K CA 0.674 56.910 56.287 -0.085 0.000 0.941 29 K CB -0.529 31.987 32.500 0.026 0.000 0.759 29 K HN 0.287 nan 8.250 nan 0.000 0.472 30 V N -0.355 119.607 119.914 0.080 0.000 2.725 30 V HA -0.093 4.028 4.120 0.001 0.000 0.247 30 V C 2.054 178.200 176.094 0.087 0.000 1.058 30 V CA 1.147 63.545 62.300 0.163 0.000 1.080 30 V CB 0.016 31.989 31.823 0.251 0.000 0.713 30 V HN 0.245 nan 8.190 nan 0.000 0.465 31 E N -0.161 120.073 120.200 0.056 0.000 2.106 31 E HA -0.209 4.141 4.350 0.001 0.000 0.192 31 E C 2.065 178.689 176.600 0.039 0.000 0.984 31 E CA 1.529 57.991 56.400 0.103 0.000 0.806 31 E CB -0.346 29.430 29.700 0.127 0.000 0.750 31 E HN 0.716 nan 8.360 nan 0.000 0.458 32 H N -0.443 118.523 119.070 -0.174 0.000 2.319 32 H HA -0.109 4.447 4.556 0.000 0.000 0.299 32 H C 1.551 176.759 175.328 -0.200 0.000 1.092 32 H CA 1.242 57.186 56.048 -0.174 0.000 1.302 32 H CB 0.416 30.067 29.762 -0.185 0.000 1.373 32 H HN 0.153 nan 8.280 nan 0.000 0.497 33 E N 0.012 120.136 120.200 -0.127 0.000 2.150 33 E HA -0.093 4.257 4.350 0.001 0.000 0.193 33 E C 2.220 178.393 176.600 -0.711 0.000 0.985 33 E CA 0.439 56.653 56.400 -0.310 0.000 0.814 33 E CB -0.299 29.318 29.700 -0.139 0.000 0.752 33 E HN 0.182 nan 8.360 nan 0.000 0.466 34 S N 0.027 115.209 115.700 -0.863 0.000 2.522 34 S HA -0.029 4.441 4.470 0.001 0.000 0.227 34 S C 1.781 176.006 174.600 -0.624 0.000 0.986 34 S CA 0.406 58.020 58.200 -0.978 0.000 0.929 34 S CB 0.162 62.917 63.200 -0.742 0.000 0.769 34 S HN -0.003 nan 8.310 nan 0.000 0.529 35 R N 1.052 121.321 120.500 -0.385 0.000 2.066 35 R HA 0.040 4.380 4.340 0.001 0.000 0.224 35 R C 2.534 178.694 176.300 -0.234 0.000 1.122 35 R CA 1.806 57.752 56.100 -0.258 0.000 0.974 35 R CB -1.238 28.986 30.300 -0.126 0.000 0.871 35 R HN 0.509 nan 8.270 nan 0.000 0.435 36 T N -1.383 113.030 114.554 -0.234 0.000 2.946 36 T HA -0.177 4.173 4.350 0.001 0.000 0.271 36 T C 1.694 176.299 174.700 -0.158 0.000 1.104 36 T CA 1.146 63.137 62.100 -0.182 0.000 1.114 36 T CB -0.113 68.655 68.868 -0.167 0.000 0.867 36 T HN 0.048 nan 8.240 nan 0.000 0.513 37 Q N 1.504 121.181 119.800 -0.205 0.000 2.020 37 Q HA 0.068 4.409 4.340 0.001 0.000 0.198 37 Q C 1.381 177.296 176.000 -0.141 0.000 0.974 37 Q CA 1.456 57.162 55.803 -0.161 0.000 0.829 37 Q CB -0.201 28.411 28.738 -0.210 0.000 0.894 37 Q HN 0.627 nan 8.270 nan 0.000 0.433 38 N N -2.339 116.254 118.700 -0.178 0.000 2.869 38 N HA -0.127 4.613 4.740 0.001 0.000 0.249 38 N C -0.057 175.382 175.510 -0.119 0.000 1.104 38 N CA 0.925 53.893 53.050 -0.136 0.000 0.760 38 N CB -1.425 37.004 38.487 -0.096 0.000 1.108 38 N HN 0.364 nan 8.380 nan 0.000 0.555 39 G N 0.112 108.822 108.800 -0.149 0.000 3.324 39 G HA2 0.205 4.166 3.960 0.001 0.000 0.251 39 G HA3 0.205 4.166 3.960 0.001 0.000 0.251 39 G C 0.794 175.625 174.900 -0.114 0.000 1.072 39 G CA 0.708 45.743 45.100 -0.109 0.000 0.787 39 G HN 0.670 nan 8.290 nan 0.000 0.537 40 R N -0.002 120.398 120.500 -0.167 0.000 4.018 40 R HA -0.257 4.083 4.340 0.001 0.000 0.353 40 R C -0.344 175.924 176.300 -0.053 0.000 1.214 40 R CA 1.744 57.772 56.100 -0.121 0.000 1.059 40 R CB -2.793 27.485 30.300 -0.037 0.000 1.512 40 R HN 0.718 nan 8.270 nan 0.000 0.566 41 S N -0.290 115.356 115.700 -0.090 0.000 2.789 41 S HA 0.637 5.108 4.470 0.001 0.000 0.286 41 S C -0.382 174.260 174.600 0.071 0.000 1.153 41 S CA -1.027 57.221 58.200 0.082 0.000 1.084 41 S CB 0.734 63.977 63.200 0.072 0.000 1.036 41 S HN 0.229 nan 8.310 nan 0.000 0.484 42 F N 2.166 122.117 119.950 0.003 0.000 2.543 42 F HA 0.446 4.973 4.527 0.000 0.000 0.375 42 F C 1.020 176.834 175.800 0.024 0.000 1.075 42 F CA -0.218 57.798 58.000 0.027 0.000 1.225 42 F CB 0.125 39.130 39.000 0.007 0.000 1.099 42 F HN 0.548 nan 8.300 nan 0.000 0.561 43 Q N 2.109 122.030 119.800 0.201 0.000 2.399 43 Q HA 0.433 4.774 4.340 0.001 0.000 0.276 43 Q C 0.767 176.729 176.000 -0.064 0.000 1.098 43 Q CA -1.034 54.807 55.803 0.064 0.000 0.827 43 Q CB 1.931 30.692 28.738 0.039 0.000 1.386 43 Q HN 0.534 nan 8.270 nan 0.000 0.443 44 R N -0.557 119.853 120.500 -0.149 0.000 2.377 44 R HA -0.026 4.314 4.340 0.001 0.000 0.207 44 R C 0.483 176.599 176.300 -0.307 0.000 1.075 44 R CA 0.821 56.750 56.100 -0.286 0.000 1.035 44 R CB -0.603 29.664 30.300 -0.056 0.000 0.857 44 R HN 0.594 nan 8.270 nan 0.000 0.475 45 T N -2.455 111.951 114.554 -0.246 0.000 2.930 45 T HA 0.703 5.054 4.350 0.001 0.000 0.290 45 T C 0.257 174.830 174.700 -0.211 0.000 1.052 45 T CA 0.015 61.985 62.100 -0.218 0.000 1.017 45 T CB 2.580 71.392 68.868 -0.094 0.000 1.137 45 T HN 0.325 nan 8.240 nan 0.000 0.511 46 G N 0.370 109.081 108.800 -0.149 0.000 2.302 46 G HA2 0.285 4.245 3.960 0.001 0.000 0.264 46 G HA3 0.285 4.245 3.960 0.001 0.000 0.264 46 G C -0.110 174.794 174.900 0.006 0.000 1.335 46 G CA -0.176 44.916 45.100 -0.014 0.000 0.982 46 G HN 1.180 nan 8.290 nan 0.000 0.473 47 T N 1.178 115.797 114.554 0.108 0.000 2.903 47 T HA 0.093 4.443 4.350 0.001 0.000 0.299 47 T C 1.862 176.603 174.700 0.068 0.000 1.041 47 T CA 0.698 62.851 62.100 0.089 0.000 1.138 47 T CB 0.077 69.011 68.868 0.110 0.000 1.040 47 T HN 1.192 nan 8.240 nan 0.000 0.524 48 L N 5.195 126.437 121.223 0.030 0.000 1.997 48 L HA -0.149 4.191 4.340 0.001 0.000 0.216 48 L C 2.618 179.507 176.870 0.031 0.000 1.074 48 L CA 2.863 57.709 54.840 0.011 0.000 0.763 48 L CB -1.831 40.232 42.059 0.006 0.000 0.890 48 L HN 0.951 nan 8.230 nan 0.000 0.434 49 A N -0.542 122.311 122.820 0.056 0.000 1.986 49 A HA -0.306 4.014 4.320 0.001 0.000 0.220 49 A C 2.105 179.779 177.584 0.149 0.000 1.171 49 A CA 1.999 54.077 52.037 0.067 0.000 0.640 49 A CB -0.934 18.097 19.000 0.051 0.000 0.811 49 A HN 0.620 nan 8.150 nan 0.000 0.451 50 F N 0.408 120.352 119.950 -0.009 0.000 2.219 50 F HA 0.061 4.588 4.527 0.001 0.000 0.294 50 F C 2.063 177.884 175.800 0.035 0.000 1.086 50 F CA 1.455 59.461 58.000 0.010 0.000 1.330 50 F CB -0.481 38.512 39.000 -0.011 0.000 1.047 50 F HN 0.217 nan 8.300 nan 0.000 0.495 51 E N 0.645 120.787 120.200 -0.096 0.000 2.077 51 E HA -0.211 4.140 4.350 0.001 0.000 0.193 51 E C 2.468 179.009 176.600 -0.100 0.000 0.989 51 E CA 0.940 57.224 56.400 -0.194 0.000 0.800 51 E CB -0.284 29.332 29.700 -0.140 0.000 0.746 51 E HN 0.367 nan 8.360 nan 0.000 0.452 52 R N -0.085 120.367 120.500 -0.079 0.000 2.092 52 R HA -0.078 4.262 4.340 0.001 0.000 0.231 52 R C 2.436 178.624 176.300 -0.186 0.000 1.119 52 R CA 0.848 56.838 56.100 -0.184 0.000 0.970 52 R CB -0.072 30.153 30.300 -0.126 0.000 0.864 52 R HN -0.005 nan 8.270 nan 0.000 0.440 53 V N -0.237 119.688 119.914 0.019 0.000 2.244 53 V HA -0.272 3.849 4.120 0.001 0.000 0.244 53 V C 1.846 178.026 176.094 0.143 0.000 1.042 53 V CA 1.865 64.248 62.300 0.138 0.000 1.006 53 V CB -0.665 31.299 31.823 0.235 0.000 0.641 53 V HN 0.339 nan 8.190 nan 0.000 0.446 54 Y N 1.640 121.981 120.300 0.067 0.000 2.102 54 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 54 Y C 2.623 178.495 175.900 -0.045 0.000 1.178 54 Y CA 2.330 60.450 58.100 0.033 0.000 1.146 54 Y CB -0.957 37.483 38.460 -0.033 0.000 0.968 54 Y HN 0.313 nan 8.280 nan 0.000 0.504 55 T N 0.661 115.112 114.554 -0.172 0.000 2.674 55 T HA -0.211 4.139 4.350 0.001 0.000 0.265 55 T C 2.184 176.763 174.700 -0.203 0.000 1.039 55 T CA 1.811 63.765 62.100 -0.245 0.000 1.150 55 T CB -1.051 67.686 68.868 -0.218 0.000 0.864 55 T HN 0.469 nan 8.240 nan 0.000 0.427 56 A N 2.669 125.301 122.820 -0.314 0.000 1.884 56 A HA -0.257 4.063 4.320 0.001 0.000 0.219 56 A C 2.275 179.736 177.584 -0.205 0.000 1.197 56 A CA 2.181 54.140 52.037 -0.131 0.000 0.637 56 A CB -0.982 18.022 19.000 0.006 0.000 0.827 56 A HN 0.631 nan 8.150 nan 0.000 0.450 57 N N -0.783 117.710 118.700 -0.345 0.000 2.106 57 N HA -0.204 4.537 4.740 0.001 0.000 0.188 57 N C 1.732 177.122 175.510 -0.199 0.000 1.029 57 N CA 1.705 54.526 53.050 -0.381 0.000 0.848 57 N CB -0.246 38.067 38.487 -0.290 0.000 1.007 57 N HN 0.445 nan 8.380 nan 0.000 0.423 58 Q N 0.505 120.140 119.800 -0.275 0.000 2.515 58 Q HA 0.069 4.409 4.340 0.001 0.000 0.212 58 Q C 0.638 176.611 176.000 -0.046 0.000 0.970 58 Q CA 0.828 56.470 55.803 -0.268 0.000 0.941 58 Q CB -0.119 28.225 28.738 -0.656 0.000 0.998 58 Q HN 0.343 nan 8.270 nan 0.000 0.518 59 N N -2.024 116.705 118.700 0.047 0.000 2.439 59 N HA 0.023 4.764 4.740 0.001 0.000 0.176 59 N C 0.749 176.378 175.510 0.198 0.000 1.029 59 N CA 0.854 54.049 53.050 0.242 0.000 0.886 59 N CB -0.066 38.654 38.487 0.388 0.000 1.057 59 N HN 0.299 nan 8.380 nan 0.000 0.437 60 C N -0.556 118.844 119.300 0.166 0.000 2.495 60 C HA 0.224 4.684 4.460 0.001 0.000 0.275 60 C C 2.571 177.496 174.990 -0.109 0.000 1.392 60 C CA -0.196 58.827 59.018 0.008 0.000 1.766 60 C CB -0.723 27.067 27.740 0.083 0.000 1.933 60 C HN 0.141 nan 8.230 nan 0.000 0.519 61 V N 2.312 122.185 119.914 -0.069 0.000 2.427 61 V HA -0.171 3.949 4.120 0.001 0.000 0.248 61 V C 1.847 177.943 176.094 0.004 0.000 1.051 61 V CA 2.223 64.496 62.300 -0.045 0.000 1.048 61 V CB -0.564 31.236 31.823 -0.039 0.000 0.666 61 V HN 0.513 nan 8.190 nan 0.000 0.456 62 D N 0.133 120.526 120.400 -0.011 0.000 2.347 62 D HA 0.018 4.658 4.640 0.001 0.000 0.215 62 D C 1.895 178.159 176.300 -0.059 0.000 0.976 62 D CA 1.146 55.137 54.000 -0.014 0.000 0.884 62 D CB -0.018 40.780 40.800 -0.004 0.000 0.915 62 D HN 0.489 nan 8.370 nan 0.000 0.526 63 A N 0.052 122.816 122.820 -0.093 0.000 1.871 63 A HA -0.089 4.231 4.320 0.001 0.000 0.211 63 A C 1.957 179.618 177.584 0.128 0.000 1.207 63 A CA 0.238 52.218 52.037 -0.094 0.000 0.620 63 A CB -0.899 17.882 19.000 -0.366 0.000 0.860 63 A HN 0.076 nan 8.150 nan 0.000 0.450 64 Y N 1.706 121.996 120.300 -0.018 0.000 2.003 64 Y HA -0.275 4.275 4.550 0.000 0.000 0.261 64 Y C -0.397 175.565 175.900 0.103 0.000 1.211 64 Y CA 2.801 60.958 58.100 0.094 0.000 1.098 64 Y CB -1.554 36.897 38.460 -0.015 0.000 0.925 64 Y HN 0.265 nan 8.280 nan 0.000 0.498 65 P HA -0.190 nan 4.420 nan 0.000 0.213 65 P C 1.540 178.814 177.300 -0.043 0.000 1.176 65 P CA 3.170 66.223 63.100 -0.079 0.000 0.919 65 P CB -0.542 31.145 31.700 -0.021 0.000 0.791 66 T N -0.953 113.620 114.554 0.032 0.000 2.849 66 T HA -0.174 4.176 4.350 0.001 0.000 0.270 66 T C 1.521 176.301 174.700 0.133 0.000 1.066 66 T CA 1.199 63.334 62.100 0.058 0.000 1.130 66 T CB -0.894 68.003 68.868 0.048 0.000 0.864 66 T HN 0.068 nan 8.240 nan 0.000 0.481 67 F N 2.128 122.096 119.950 0.030 0.000 2.074 67 F HA 0.138 4.665 4.527 0.001 0.000 0.290 67 F C 1.838 177.663 175.800 0.041 0.000 1.118 67 F CA 0.354 58.427 58.000 0.121 0.000 1.199 67 F CB -1.025 38.174 39.000 0.333 0.000 1.012 67 F HN -0.063 nan 8.300 nan 0.000 0.472 68 L N 1.254 122.083 121.223 -0.656 0.000 2.089 68 L HA -0.197 4.143 4.340 0.001 0.000 0.213 68 L C 2.700 179.424 176.870 -0.243 0.000 1.079 68 L CA 1.793 56.199 54.840 -0.723 0.000 0.758 68 L CB -2.122 39.562 42.059 -0.626 0.000 0.891 68 L HN 0.398 nan 8.230 nan 0.000 0.433 69 A N -0.291 122.438 122.820 -0.151 0.000 1.848 69 A HA -0.258 4.063 4.320 0.001 0.000 0.217 69 A C 2.319 179.885 177.584 -0.030 0.000 1.220 69 A CA 3.311 55.310 52.037 -0.062 0.000 0.645 69 A CB -1.279 17.704 19.000 -0.028 0.000 0.842 69 A HN 0.344 nan 8.150 nan 0.000 0.451 70 V N -1.583 118.330 119.914 -0.003 0.000 2.407 70 V HA -0.217 3.903 4.120 0.001 0.000 0.248 70 V C 2.312 178.366 176.094 -0.067 0.000 1.055 70 V CA 1.847 64.142 62.300 -0.009 0.000 1.049 70 V CB -1.241 30.621 31.823 0.065 0.000 0.662 70 V HN 0.536 nan 8.190 nan 0.000 0.455 71 L N -0.889 120.263 121.223 -0.118 0.000 1.978 71 L HA -0.214 4.126 4.340 0.001 0.000 0.218 71 L C 2.447 179.131 176.870 -0.310 0.000 1.075 71 L CA 3.019 57.703 54.840 -0.260 0.000 0.767 71 L CB -0.458 41.257 42.059 -0.573 0.000 0.890 71 L HN 0.486 nan 8.230 nan 0.000 0.434 72 W N 0.137 121.303 121.300 -0.223 0.000 2.444 72 W HA -0.138 4.522 4.660 0.000 0.000 0.308 72 W C 3.131 179.556 176.519 -0.157 0.000 1.183 72 W CA 1.543 58.780 57.345 -0.180 0.000 1.340 72 W CB -0.943 28.403 29.460 -0.190 0.000 1.138 72 W HN 0.337 nan 8.180 nan 0.000 0.510 73 S N 0.580 116.326 115.700 0.075 0.000 2.392 73 S HA -0.286 4.185 4.470 0.001 0.000 0.232 73 S C 1.892 176.444 174.600 -0.079 0.000 1.041 73 S CA 1.689 59.871 58.200 -0.029 0.000 1.026 73 S CB -1.085 62.069 63.200 -0.077 0.000 0.845 73 S HN 0.181 nan 8.310 nan 0.000 0.465 74 A N 1.694 124.450 122.820 -0.107 0.000 1.897 74 A HA 0.354 4.674 4.320 0.001 0.000 0.215 74 A C 2.382 179.889 177.584 -0.128 0.000 1.181 74 A CA 1.186 53.136 52.037 -0.144 0.000 0.620 74 A CB -1.527 17.350 19.000 -0.205 0.000 0.821 74 A HN 0.696 nan 8.150 nan 0.000 0.443 75 G N -1.285 107.429 108.800 -0.142 0.000 2.679 75 G HA2 0.189 4.149 3.960 0.001 0.000 0.212 75 G HA3 0.189 4.149 3.960 0.001 0.000 0.212 75 G C 1.093 175.955 174.900 -0.064 0.000 1.137 75 G CA 0.693 45.708 45.100 -0.142 0.000 0.787 75 G HN 0.304 nan 8.290 nan 0.000 0.534 76 L N -0.660 120.547 121.223 -0.028 0.000 2.488 76 L HA 0.367 4.708 4.340 0.001 0.000 0.186 76 L C 2.489 179.338 176.870 -0.035 0.000 1.124 76 L CA 0.478 55.317 54.840 -0.001 0.000 0.838 76 L CB -1.307 40.774 42.059 0.035 0.000 1.107 76 L HN 0.017 nan 8.230 nan 0.000 0.494 77 L N -0.948 120.238 121.223 -0.062 0.000 2.131 77 L HA -0.168 4.172 4.340 0.001 0.000 0.210 77 L C 2.293 179.132 176.870 -0.052 0.000 1.092 77 L CA 1.226 56.017 54.840 -0.080 0.000 0.759 77 L CB -1.064 40.924 42.059 -0.120 0.000 0.903 77 L HN 0.390 nan 8.230 nan 0.000 0.435 78 C N -2.307 116.965 119.300 -0.046 0.000 3.102 78 C HA 0.419 4.880 4.460 0.001 0.000 0.102 78 C C 2.201 177.183 174.990 -0.012 0.000 2.375 78 C CA 0.451 59.457 59.018 -0.020 0.000 1.250 78 C CB 0.051 27.779 27.740 -0.018 0.000 2.109 78 C HN 0.575 nan 8.230 nan 0.000 0.467 79 S N -0.820 114.871 115.700 -0.015 0.000 3.884 79 S HA 0.389 4.860 4.470 0.001 0.000 0.212 79 S C 0.518 175.098 174.600 -0.033 0.000 1.037 79 S CA 0.325 58.519 58.200 -0.010 0.000 1.611 79 S CB 0.711 63.916 63.200 0.009 0.000 0.898 79 S HN 0.818 nan 8.310 nan 0.000 0.672 80 Q N -1.449 118.329 119.800 -0.037 0.000 2.106 80 Q HA 0.011 4.351 4.340 0.001 0.000 0.156 80 Q C 1.801 177.769 176.000 -0.054 0.000 0.650 80 Q CA 0.874 56.636 55.803 -0.069 0.000 0.897 80 Q CB -0.205 28.498 28.738 -0.057 0.000 1.128 80 Q HN 0.542 nan 8.270 nan 0.000 0.316 81 V N 2.203 122.107 119.914 -0.017 0.000 2.380 81 V HA -0.103 4.018 4.120 0.001 0.000 0.251 81 V C -1.190 174.936 176.094 0.054 0.000 1.063 81 V CA 2.353 64.660 62.300 0.012 0.000 1.055 81 V CB -0.982 30.847 31.823 0.010 0.000 0.657 81 V HN 0.233 nan 8.190 nan 0.000 0.455 82 P HA 0.057 nan 4.420 nan 0.000 0.214 82 P C 2.024 179.387 177.300 0.105 0.000 1.162 82 P CA 2.192 65.367 63.100 0.126 0.000 0.871 82 P CB -0.388 31.405 31.700 0.154 0.000 0.783 83 A N 0.378 123.171 122.820 -0.045 0.000 1.883 83 A HA -0.201 4.119 4.320 0.001 0.000 0.217 83 A C 2.347 179.871 177.584 -0.100 0.000 1.186 83 A CA 2.523 54.464 52.037 -0.161 0.000 0.624 83 A CB -1.735 17.142 19.000 -0.205 0.000 0.822 83 A HN 0.176 nan 8.150 nan 0.000 0.444 84 A N -1.213 121.553 122.820 -0.091 0.000 1.892 84 A HA -0.120 4.200 4.320 0.001 0.000 0.218 84 A C 2.102 179.686 177.584 0.002 0.000 1.188 84 A CA 1.861 53.839 52.037 -0.098 0.000 0.631 84 A CB -0.765 18.181 19.000 -0.090 0.000 0.822 84 A HN 0.793 nan 8.150 nan 0.000 0.447 85 F N 0.802 120.721 119.950 -0.051 0.000 2.084 85 F HA 0.027 4.554 4.527 0.000 0.000 0.296 85 F C 2.551 178.356 175.800 0.008 0.000 1.111 85 F CA 1.220 59.209 58.000 -0.018 0.000 1.224 85 F CB -0.606 38.409 39.000 0.025 0.000 0.991 85 F HN 0.254 nan 8.300 nan 0.000 0.471 86 A N 0.609 123.629 122.820 0.334 0.000 1.903 86 A HA -0.178 4.142 4.320 0.001 0.000 0.219 86 A C 2.482 180.103 177.584 0.062 0.000 1.191 86 A CA 2.023 54.205 52.037 0.242 0.000 0.638 86 A CB -1.936 17.159 19.000 0.158 0.000 0.823 86 A HN 0.560 nan 8.150 nan 0.000 0.451 87 G N -0.768 108.073 108.800 0.067 0.000 2.432 87 G HA2 0.003 3.963 3.960 0.001 0.000 0.219 87 G HA3 0.003 3.963 3.960 0.001 0.000 0.219 87 G C 0.926 175.825 174.900 -0.001 0.000 1.135 87 G CA 0.759 45.977 45.100 0.197 0.000 0.767 87 G HN 0.443 nan 8.290 nan 0.000 0.550 91 L N 1.143 122.240 121.223 -0.211 0.000 2.129 91 L HA -0.184 4.156 4.340 0.001 0.000 0.212 91 L C 2.223 179.216 176.870 0.205 0.000 1.087 91 L CA 1.949 56.689 54.840 -0.166 0.000 0.757 91 L CB -1.493 40.465 42.059 -0.170 0.000 0.896 91 L HN 0.237 nan 8.230 nan 0.000 0.434 92 F N -0.804 119.185 119.950 0.064 0.000 2.128 92 F HA -0.079 4.448 4.527 0.000 0.000 0.295 92 F C 2.479 178.382 175.800 0.171 0.000 1.100 92 F CA 0.904 58.966 58.000 0.104 0.000 1.260 92 F CB -1.380 37.652 39.000 0.053 0.000 1.009 92 F HN -0.104 nan 8.300 nan 0.000 0.476 93 V N 0.112 120.268 119.914 0.403 0.000 2.392 93 V HA -0.255 3.865 4.120 0.001 0.000 0.249 93 V C 2.575 178.948 176.094 0.466 0.000 1.059 93 V CA 1.613 64.124 62.300 0.352 0.000 1.051 93 V CB -0.805 31.199 31.823 0.300 0.000 0.658 93 V HN 0.237 nan 8.190 nan 0.000 0.455 94 R N -0.224 120.608 120.500 0.553 0.000 2.081 94 R HA -0.177 4.163 4.340 0.001 0.000 0.235 94 R C 2.477 179.158 176.300 0.636 0.000 1.131 94 R CA 1.785 58.300 56.100 0.691 0.000 0.960 94 R CB -0.321 30.182 30.300 0.338 0.000 0.856 94 R HN 0.495 nan 8.270 nan 0.000 0.436 95 Q N 1.067 121.181 119.800 0.524 0.000 2.020 95 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 95 Q C 1.731 177.896 176.000 0.274 0.000 0.982 95 Q CA 1.819 57.889 55.803 0.446 0.000 0.838 95 Q CB -0.118 28.841 28.738 0.368 0.000 0.899 95 Q HN -0.053 nan 8.270 nan 0.000 0.423 96 K N -0.548 119.996 120.400 0.240 0.000 2.103 96 K HA -0.135 4.185 4.320 0.001 0.000 0.207 96 K C 1.924 178.641 176.600 0.195 0.000 1.048 96 K CA 1.207 57.589 56.287 0.158 0.000 0.930 96 K CB -0.898 31.681 32.500 0.132 0.000 0.716 96 K HN 0.304 nan 8.250 nan 0.000 0.444 97 Y N 0.376 120.718 120.300 0.070 0.000 2.092 97 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 97 Y C 2.062 177.993 175.900 0.053 0.000 1.126 97 Y CA 0.948 59.016 58.100 -0.054 0.000 1.111 97 Y CB -1.018 37.286 38.460 -0.260 0.000 0.987 97 Y HN 0.088 nan 8.280 nan 0.000 0.489 98 F N 0.263 120.105 119.950 -0.180 0.000 2.154 98 F HA -0.200 4.327 4.527 0.000 0.000 0.301 98 F C 2.322 177.989 175.800 -0.221 0.000 1.087 98 F CA 1.507 59.300 58.000 -0.345 0.000 1.274 98 F CB -1.132 37.483 39.000 -0.642 0.000 1.009 98 F HN -0.037 nan 8.300 nan 0.000 0.485 99 V N 0.240 120.038 119.914 -0.193 0.000 2.307 99 V HA -0.189 3.931 4.120 0.001 0.000 0.245 99 V C 2.647 178.688 176.094 -0.089 0.000 1.045 99 V CA 2.039 64.189 62.300 -0.250 0.000 1.024 99 V CB -1.384 30.373 31.823 -0.110 0.000 0.651 99 V HN 0.483 nan 8.190 nan 0.000 0.449 100 G N -2.636 106.181 108.800 0.030 0.000 2.708 100 G HA2 -0.231 3.729 3.960 0.001 0.000 0.210 100 G HA3 -0.231 3.729 3.960 0.001 0.000 0.210 100 G C 1.322 176.314 174.900 0.153 0.000 1.141 100 G CA 0.399 45.543 45.100 0.073 0.000 0.788 100 G HN 0.518 nan 8.290 nan 0.000 0.531 101 Y N -0.278 120.008 120.300 -0.024 0.000 2.522 101 Y HA 0.298 4.849 4.550 0.000 0.000 0.277 101 Y C 2.037 177.917 175.900 -0.033 0.000 1.104 101 Y CA -0.369 57.724 58.100 -0.011 0.000 1.260 101 Y CB 0.100 38.519 38.460 -0.069 0.000 1.151 101 Y HN 0.180 nan 8.280 nan 0.000 0.539 102 L N -0.906 120.317 121.223 0.001 0.000 2.567 102 L HA 0.291 4.631 4.340 0.001 0.000 0.225 102 L C 1.410 178.232 176.870 -0.080 0.000 1.119 102 L CA 1.405 56.177 54.840 -0.113 0.000 0.871 102 L CB -0.856 40.993 42.059 -0.351 0.000 1.036 102 L HN 0.254 nan 8.230 nan 0.000 0.459 103 G N 0.666 109.439 108.800 -0.044 0.000 3.088 103 G HA2 -0.028 3.933 3.960 0.001 0.000 0.217 103 G HA3 -0.028 3.933 3.960 0.001 0.000 0.217 103 G C 0.381 175.288 174.900 0.011 0.000 1.159 103 G CA 0.273 45.359 45.100 -0.024 0.000 0.760 103 G HN 0.711 nan 8.290 nan 0.000 0.550 104 E N -0.388 119.836 120.200 0.040 0.000 3.331 104 E HA -0.302 4.049 4.350 0.001 0.000 0.386 104 E C -0.076 176.548 176.600 0.041 0.000 0.537 104 E CA 0.646 57.080 56.400 0.055 0.000 1.326 104 E CB -0.053 29.671 29.700 0.040 0.000 0.487 104 E HN 0.333 nan 8.360 nan 0.000 0.374 105 R N 1.814 122.344 120.500 0.050 0.000 2.472 105 R HA 0.076 4.416 4.340 0.001 0.000 0.279 105 R C 0.461 176.781 176.300 0.034 0.000 0.953 105 R CA 0.707 56.828 56.100 0.035 0.000 1.088 105 R CB 0.344 30.665 30.300 0.036 0.000 1.197 105 R HN 0.879 nan 8.270 nan 0.000 0.536 106 T N -0.358 114.220 114.554 0.039 0.000 13.606 106 T HA -0.233 4.117 4.350 0.001 0.000 0.416 106 T C -0.239 174.487 174.700 0.044 0.000 1.465 106 T CA 1.105 63.225 62.100 0.034 0.000 2.387 106 T CB -0.526 68.355 68.868 0.022 0.000 2.752 106 T HN 0.338 nan 8.240 nan 0.000 0.466 107 Q N 1.762 121.589 119.800 0.045 0.000 2.320 107 Q HA 0.624 4.964 4.340 0.001 0.000 0.268 107 Q C -0.825 175.211 176.000 0.061 0.000 1.023 107 Q CA -0.287 55.547 55.803 0.052 0.000 0.744 107 Q CB 2.267 31.026 28.738 0.035 0.000 1.246 107 Q HN 0.664 nan 8.270 nan 0.000 0.462 108 S N 0.654 116.409 115.700 0.092 0.000 2.565 108 S HA 0.618 5.088 4.470 0.001 0.000 0.269 108 S C -0.845 173.816 174.600 0.101 0.000 1.153 108 S CA -0.685 57.564 58.200 0.082 0.000 0.835 108 S CB 2.217 65.460 63.200 0.073 0.000 1.122 108 S HN 0.262 nan 8.310 nan 0.000 0.462 109 T N 3.108 117.687 114.554 0.042 0.000 3.009 109 T HA 0.648 4.998 4.350 0.001 0.000 0.346 109 T C -2.041 172.630 174.700 -0.049 0.000 1.092 109 T CA -0.709 61.407 62.100 0.026 0.000 1.080 109 T CB 1.313 70.199 68.868 0.031 0.000 1.037 109 T HN 0.673 nan 8.240 nan 0.000 0.487 110 P HA 0.272 nan 4.420 nan 0.000 0.302 110 P C 0.928 178.083 177.300 -0.242 0.000 1.237 110 P CA -0.139 62.809 63.100 -0.253 0.000 0.956 110 P CB 0.332 31.838 31.700 -0.323 0.000 1.466 111 G N 1.410 110.129 108.800 -0.136 0.000 2.669 111 G HA2 -0.083 3.878 3.960 0.001 0.000 0.227 111 G HA3 -0.083 3.878 3.960 0.001 0.000 0.227 111 G C -0.546 174.533 174.900 0.299 0.000 1.210 111 G CA 0.433 45.620 45.100 0.144 0.000 0.855 111 G HN 0.158 nan 8.290 nan 0.000 0.551 112 Y N -0.847 119.610 120.300 0.261 0.000 2.602 112 Y HA -0.190 4.361 4.550 0.001 0.000 0.062 112 Y C 1.023 177.057 175.900 0.223 0.000 1.773 112 Y CA 1.360 59.625 58.100 0.275 0.000 1.344 112 Y CB -0.789 37.771 38.460 0.166 0.000 1.990 112 Y HN 0.940 nan 8.280 nan 0.000 0.270 113 I N 2.822 123.584 120.570 0.320 0.000 7.056 113 I HA -0.253 3.917 4.170 0.001 0.000 0.177 113 I C -1.046 175.242 176.117 0.286 0.000 1.834 113 I CA -0.151 61.308 61.300 0.265 0.000 2.037 113 I CB -0.707 37.349 38.000 0.093 0.000 3.588 113 I HN 0.293 nan 8.210 nan 0.000 0.169 114 F N 3.966 123.844 119.950 -0.120 0.000 2.508 114 F HA 0.592 5.119 4.527 0.000 0.000 0.325 114 F C 1.366 177.049 175.800 -0.195 0.000 1.090 114 F CA -1.079 56.825 58.000 -0.159 0.000 0.945 114 F CB 1.406 40.447 39.000 0.069 0.000 1.156 114 F HN 0.557 nan 8.300 nan 0.000 0.463 115 G N 3.704 112.505 108.800 0.002 0.000 2.422 115 G HA2 -0.265 3.695 3.960 0.001 0.000 0.309 115 G HA3 -0.265 3.695 3.960 0.001 0.000 0.309 115 G C 1.192 176.033 174.900 -0.097 0.000 0.368 115 G CA 0.475 45.546 45.100 -0.048 0.000 1.095 115 G HN 0.781 nan 8.290 nan 0.000 0.437 116 K N 1.851 122.202 120.400 -0.081 0.000 2.173 116 K HA -0.271 4.049 4.320 0.001 0.000 0.207 116 K C 2.336 178.894 176.600 -0.069 0.000 1.046 116 K CA 1.550 57.780 56.287 -0.095 0.000 0.929 116 K CB -0.335 32.125 32.500 -0.067 0.000 0.720 116 K HN 0.671 nan 8.250 nan 0.000 0.453 117 R N 1.073 121.552 120.500 -0.035 0.000 2.119 117 R HA -0.102 4.238 4.340 0.001 0.000 0.246 117 R C 2.539 178.880 176.300 0.068 0.000 1.146 117 R CA 1.784 57.893 56.100 0.015 0.000 0.962 117 R CB -1.013 29.297 30.300 0.016 0.000 0.863 117 R HN 0.158 nan 8.270 nan 0.000 0.442 118 I N 1.872 122.451 120.570 0.015 0.000 2.118 118 I HA -0.259 3.911 4.170 0.001 0.000 0.241 118 I C 2.576 178.713 176.117 0.034 0.000 1.070 118 I CA 1.699 63.025 61.300 0.042 0.000 1.327 118 I CB -0.283 37.658 38.000 -0.097 0.000 1.034 118 I HN 0.305 nan 8.210 nan 0.000 0.405 119 I N -0.849 119.676 120.570 -0.074 0.000 2.761 119 I HA -0.189 3.981 4.170 0.001 0.000 0.261 119 I C 2.313 178.479 176.117 0.081 0.000 1.198 119 I CA 1.203 62.501 61.300 -0.005 0.000 1.482 119 I CB -0.849 37.120 38.000 -0.053 0.000 1.100 119 I HN 0.252 nan 8.210 nan 0.000 0.445 120 L N 1.176 122.439 121.223 0.067 0.000 2.056 120 L HA -0.194 4.147 4.340 0.001 0.000 0.207 120 L C 2.592 179.608 176.870 0.243 0.000 1.078 120 L CA 2.061 56.955 54.840 0.090 0.000 0.749 120 L CB -0.979 41.099 42.059 0.031 0.000 0.901 120 L HN 0.299 nan 8.230 nan 0.000 0.433 121 F N 0.665 120.658 119.950 0.072 0.000 2.075 121 F HA -0.212 4.315 4.527 0.000 0.000 0.297 121 F C 2.261 178.125 175.800 0.108 0.000 1.113 121 F CA 1.277 59.327 58.000 0.083 0.000 1.218 121 F CB -0.895 38.142 39.000 0.062 0.000 0.984 121 F HN 0.001 nan 8.300 nan 0.000 0.472 122 L N 0.019 121.115 121.223 -0.212 0.000 2.081 122 L HA -0.243 4.098 4.340 0.001 0.000 0.212 122 L C 2.476 179.304 176.870 -0.070 0.000 1.080 122 L CA 1.787 56.440 54.840 -0.312 0.000 0.754 122 L CB -2.012 39.959 42.059 -0.146 0.000 0.893 122 L HN 0.345 nan 8.230 nan 0.000 0.433 123 F N -0.263 119.653 119.950 -0.058 0.000 2.134 123 F HA -0.145 4.382 4.527 0.001 0.000 0.299 123 F C 1.411 177.208 175.800 -0.005 0.000 1.097 123 F CA 0.367 58.353 58.000 -0.024 0.000 1.264 123 F CB -0.038 38.961 39.000 -0.002 0.000 1.001 123 F HN -0.091 nan 8.300 nan 0.000 0.479 127 V N 2.969 122.668 119.914 -0.358 0.000 3.026 127 V HA 0.029 4.150 4.120 0.001 0.000 0.265 127 V C 1.934 177.990 176.094 -0.064 0.000 1.121 127 V CA 1.990 64.128 62.300 -0.270 0.000 1.142 127 V CB -0.767 30.868 31.823 -0.314 0.000 0.730 127 V HN 0.595 nan 8.190 nan 0.000 0.503 128 A N 0.260 123.065 122.820 -0.025 0.000 1.858 128 A HA 0.138 4.458 4.320 0.001 0.000 0.215 128 A C 2.408 180.075 177.584 0.138 0.000 1.320 128 A CA 1.253 53.344 52.037 0.091 0.000 0.601 128 A CB -1.647 17.398 19.000 0.075 0.000 0.976 128 A HN 0.565 nan 8.150 nan 0.000 0.470 129 G N -0.212 108.612 108.800 0.040 0.000 2.503 129 G HA2 -0.246 3.715 3.960 0.001 0.000 0.221 129 G HA3 -0.246 3.715 3.960 0.001 0.000 0.221 129 G C 1.417 176.294 174.900 -0.038 0.000 1.131 129 G CA 1.156 46.259 45.100 0.005 0.000 0.756 129 G HN 0.350 nan 8.290 nan 0.000 0.572 130 I N 0.423 120.937 120.570 -0.094 0.000 2.248 130 I HA -0.152 4.018 4.170 0.001 0.000 0.248 130 I C 2.355 178.336 176.117 -0.226 0.000 1.107 130 I CA 1.346 62.519 61.300 -0.211 0.000 1.373 130 I CB -0.602 37.258 38.000 -0.233 0.000 1.055 130 I HN 0.344 nan 8.210 nan 0.000 0.418 131 F N 1.891 121.724 119.950 -0.196 0.000 2.188 131 F HA -0.065 4.463 4.527 0.001 0.000 0.289 131 F C 2.256 178.014 175.800 -0.069 0.000 1.082 131 F CA 1.365 59.278 58.000 -0.145 0.000 1.282 131 F CB -1.103 37.852 39.000 -0.075 0.000 1.060 131 F HN 0.136 nan 8.300 nan 0.000 0.493 132 N N 0.331 118.646 118.700 -0.641 0.000 2.192 132 N HA -0.337 4.404 4.740 0.001 0.000 0.188 132 N C 1.979 177.241 175.510 -0.414 0.000 1.013 132 N CA 1.953 54.587 53.050 -0.692 0.000 0.863 132 N CB -0.979 37.413 38.487 -0.159 0.000 0.990 132 N HN 0.643 nan 8.380 nan 0.000 0.430 133 Y N 0.480 120.574 120.300 -0.343 0.000 2.200 133 Y HA -0.181 4.370 4.550 0.000 0.000 0.290 133 Y C 1.880 177.707 175.900 -0.122 0.000 1.137 133 Y CA 1.419 59.394 58.100 -0.208 0.000 1.163 133 Y CB -0.711 37.628 38.460 -0.203 0.000 0.988 133 Y HN -0.074 nan 8.280 nan 0.000 0.518 134 Y N 0.613 120.685 120.300 -0.380 0.000 2.384 134 Y HA -0.219 4.331 4.550 0.000 0.000 0.289 134 Y C 2.322 177.691 175.900 -0.885 0.000 1.152 134 Y CA 0.630 58.371 58.100 -0.599 0.000 1.258 134 Y CB -0.593 37.624 38.460 -0.404 0.000 0.979 134 Y HN 0.277 nan 8.280 nan 0.000 0.549 135 L N -0.841 120.003 121.223 -0.633 0.000 2.034 135 L HA -0.176 4.164 4.340 0.001 0.000 0.203 135 L C 2.224 178.831 176.870 -0.439 0.000 1.074 135 L CA 1.324 55.750 54.840 -0.691 0.000 0.748 135 L CB -1.066 40.628 42.059 -0.608 0.000 0.905 135 L HN 0.120 nan 8.230 nan 0.000 0.439 136 I N -0.351 120.032 120.570 -0.312 0.000 2.502 136 I HA -0.340 3.831 4.170 0.001 0.000 0.258 136 I C 2.458 178.518 176.117 -0.095 0.000 1.172 136 I CA 1.202 62.407 61.300 -0.159 0.000 1.430 136 I CB -0.411 37.508 38.000 -0.135 0.000 1.086 136 I HN 0.183 nan 8.210 nan 0.000 0.440 137 F N 1.027 120.711 119.950 -0.444 0.000 2.234 137 F HA -0.092 4.436 4.527 0.000 0.000 0.296 137 F C 1.930 177.780 175.800 0.083 0.000 1.089 137 F CA 1.284 59.087 58.000 -0.329 0.000 1.343 137 F CB -0.295 38.320 39.000 -0.642 0.000 1.040 137 F HN -0.084 nan 8.300 nan 0.000 0.498 138 F N -0.426 119.282 119.950 -0.403 0.000 2.222 138 F HA 0.142 4.670 4.527 0.000 0.000 0.285 138 F C 1.263 177.164 175.800 0.168 0.000 1.068 138 F CA 0.431 58.238 58.000 -0.322 0.000 1.265 138 F CB -1.484 37.246 39.000 -0.450 0.000 1.087 138 F HN -0.254 nan 8.300 nan 0.000 0.511 139 F N 0.998 120.989 119.950 0.068 0.000 2.894 139 F HA 0.582 5.109 4.527 0.000 0.000 0.310 139 F C 0.795 176.596 175.800 0.001 0.000 1.204 139 F CA -1.350 56.660 58.000 0.018 0.000 1.290 139 F CB -0.938 38.072 39.000 0.016 0.000 1.317 139 F HN -0.139 nan 8.300 nan 0.000 0.545 140 G N 0.000 108.904 108.800 0.173 0.000 5.446 140 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 140 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 140 G CA 0.000 45.159 45.100 0.098 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925