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 3fjv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLTRDSLLTL EAYAKVRRQE HARVIAHKKR RAVSIGNHLR LLFEDETTIR DATA SEQUENCE YQIHEXLHIE KIFDEDGIQA ELDAYLPLVP DGSNLKATLQ IEYENETQRR DATA SEQUENCE AALARLVGIE DRVFLRVDDE APVYAIADED LERDTAEKTS AVHFLRFELG DATA SEQUENCE DAXKAKLKAG APLSIGCDHP HYPIQAARID PDVAASLAGD LD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 L N 1.823 123.037 121.223 -0.016 0.000 2.354 3 L HA 0.862 5.202 4.340 -0.000 0.000 0.269 3 L C 0.642 177.501 176.870 -0.018 0.000 1.005 3 L CA -0.973 53.850 54.840 -0.027 0.000 0.819 3 L CB 2.438 44.465 42.059 -0.054 0.000 1.311 3 L HN 1.109 nan 8.230 nan 0.000 0.423 4 T N -2.392 112.152 114.554 -0.017 0.000 2.888 4 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 4 T C 0.873 175.569 174.700 -0.007 0.000 1.063 4 T CA -0.837 61.258 62.100 -0.007 0.000 1.010 4 T CB 1.757 70.626 68.868 0.000 0.000 1.214 4 T HN 0.532 nan 8.240 nan 0.000 0.533 5 R N 0.146 120.648 120.500 0.002 0.000 2.127 5 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 5 R C 1.111 177.422 176.300 0.019 0.000 1.134 5 R CA 1.759 57.865 56.100 0.010 0.000 0.975 5 R CB -0.364 29.947 30.300 0.018 0.000 0.865 5 R HN 0.652 nan 8.270 nan 0.000 0.447 6 D N -0.251 120.159 120.400 0.016 0.000 2.348 6 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 6 D C 1.246 177.560 176.300 0.023 0.000 0.970 6 D CA 0.784 54.797 54.000 0.022 0.000 0.889 6 D CB 0.133 40.943 40.800 0.017 0.000 0.912 6 D HN 0.082 nan 8.370 nan 0.000 0.524 7 S N -0.070 115.636 115.700 0.010 0.000 2.527 7 S HA 0.077 4.546 4.470 -0.000 0.000 0.222 7 S C 1.046 175.659 174.600 0.022 0.000 0.985 7 S CA 0.100 58.303 58.200 0.005 0.000 0.921 7 S CB 0.465 63.650 63.200 -0.024 0.000 0.772 7 S HN 0.203 nan 8.310 nan 0.000 0.529 8 L N 1.718 122.967 121.223 0.044 0.000 2.334 8 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 8 L C -0.122 176.877 176.870 0.214 0.000 1.036 8 L CA -0.776 54.146 54.840 0.136 0.000 0.807 8 L CB 1.051 43.143 42.059 0.055 0.000 1.231 8 L HN 0.054 nan 8.230 nan 0.000 0.438 9 L N 1.046 122.486 121.223 0.362 0.000 2.452 9 L HA 0.226 4.566 4.340 -0.000 0.000 0.267 9 L C 0.931 177.863 176.870 0.102 0.000 1.188 9 L CA -0.394 54.523 54.840 0.129 0.000 0.821 9 L CB 0.904 42.948 42.059 -0.025 0.000 1.102 9 L HN 0.712 nan 8.230 nan 0.000 0.470 10 T N -1.380 113.216 114.554 0.070 0.000 2.766 10 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 10 T C 1.367 176.116 174.700 0.082 0.000 1.024 10 T CA -0.640 61.502 62.100 0.071 0.000 1.018 10 T CB 0.701 69.594 68.868 0.042 0.000 1.002 10 T HN 0.457 nan 8.240 nan 0.000 0.532 11 L N 0.050 121.328 121.223 0.091 0.000 2.042 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 11 L C 3.073 180.006 176.870 0.105 0.000 1.076 11 L CA 2.097 57.011 54.840 0.124 0.000 0.749 11 L CB -0.684 41.427 42.059 0.085 0.000 0.893 11 L HN 0.919 nan 8.230 nan 0.000 0.432 12 E N 0.426 120.647 120.200 0.035 0.000 2.051 12 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 12 E C 2.194 178.798 176.600 0.006 0.000 0.991 12 E CA 1.312 57.718 56.400 0.010 0.000 0.799 12 E CB -0.003 29.684 29.700 -0.022 0.000 0.748 12 E HN 0.444 nan 8.360 nan 0.000 0.449 13 A N 0.140 122.966 122.820 0.010 0.000 1.898 13 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 13 A C 2.053 179.617 177.584 -0.034 0.000 1.181 13 A CA 1.327 53.356 52.037 -0.012 0.000 0.620 13 A CB -0.899 18.101 19.000 -0.000 0.000 0.819 13 A HN 0.573 nan 8.150 nan 0.000 0.442 14 Y N 0.728 120.941 120.300 -0.146 0.000 2.181 14 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 14 Y C 2.626 178.423 175.900 -0.172 0.000 1.146 14 Y CA 1.101 59.059 58.100 -0.238 0.000 1.164 14 Y CB -0.509 37.745 38.460 -0.343 0.000 0.982 14 Y HN 0.303 nan 8.280 nan 0.000 0.515 15 A N 0.238 122.993 122.820 -0.109 0.000 1.933 15 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 15 A C 2.192 179.644 177.584 -0.220 0.000 1.175 15 A CA 1.918 53.863 52.037 -0.153 0.000 0.628 15 A CB -0.566 18.492 19.000 0.097 0.000 0.814 15 A HN 0.524 nan 8.150 nan 0.000 0.444 16 K N -0.489 119.813 120.400 -0.163 0.000 2.209 16 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 16 K C 1.396 177.876 176.600 -0.200 0.000 1.048 16 K CA 1.561 57.762 56.287 -0.143 0.000 0.940 16 K CB -0.158 32.287 32.500 -0.091 0.000 0.729 16 K HN 0.566 nan 8.250 nan 0.000 0.451 17 V N -2.259 117.472 119.914 -0.306 0.000 3.427 17 V HA 0.198 4.318 4.120 -0.000 0.000 0.305 17 V C 1.704 177.512 176.094 -0.476 0.000 1.412 17 V CA -0.110 62.005 62.300 -0.309 0.000 1.086 17 V CB 0.034 31.726 31.823 -0.218 0.000 0.964 17 V HN 0.095 nan 8.190 nan 0.000 0.439 18 R N 1.045 121.123 120.500 -0.703 0.000 2.083 18 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 18 R C 2.505 178.414 176.300 -0.652 0.000 1.137 18 R CA 1.951 57.480 56.100 -0.952 0.000 0.951 18 R CB -0.214 29.490 30.300 -0.993 0.000 0.851 18 R HN 0.463 nan 8.270 nan 0.000 0.434 19 R N 0.092 120.375 120.500 -0.362 0.000 2.081 19 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 19 R C 2.457 178.702 176.300 -0.092 0.000 1.131 19 R CA 1.865 57.885 56.100 -0.134 0.000 0.960 19 R CB -0.218 30.059 30.300 -0.039 0.000 0.856 19 R HN 0.433 nan 8.270 nan 0.000 0.436 20 Q N 0.371 120.093 119.800 -0.129 0.000 2.124 20 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 20 Q C 1.575 177.532 176.000 -0.073 0.000 0.977 20 Q CA 1.315 57.069 55.803 -0.082 0.000 0.850 20 Q CB 0.225 28.910 28.738 -0.089 0.000 0.901 20 Q HN 0.229 nan 8.270 nan 0.000 0.429 21 E N -0.096 120.032 120.200 -0.120 0.000 2.072 21 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 21 E C 1.984 178.566 176.600 -0.030 0.000 0.985 21 E CA 0.941 57.319 56.400 -0.038 0.000 0.801 21 E CB -0.321 29.418 29.700 0.066 0.000 0.750 21 E HN 0.547 nan 8.360 nan 0.000 0.452 22 H N 0.775 119.872 119.070 0.044 0.000 2.289 22 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 22 H C 2.074 177.345 175.328 -0.095 0.000 1.091 22 H CA 1.592 57.636 56.048 -0.005 0.000 1.274 22 H CB -0.537 29.269 29.762 0.075 0.000 1.364 22 H HN 0.200 nan 8.280 nan 0.000 0.490 23 A N 1.049 123.915 122.820 0.077 0.000 1.902 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 23 A C 2.552 180.127 177.584 -0.015 0.000 1.181 23 A CA 1.655 53.704 52.037 0.020 0.000 0.623 23 A CB -0.551 18.460 19.000 0.019 0.000 0.818 23 A HN 0.338 nan 8.150 nan 0.000 0.443 24 R N -0.521 119.962 120.500 -0.028 0.000 2.081 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 24 R C 1.892 178.168 176.300 -0.040 0.000 1.131 24 R CA 1.848 57.931 56.100 -0.028 0.000 0.960 24 R CB -0.314 29.968 30.300 -0.030 0.000 0.856 24 R HN 0.329 nan 8.270 nan 0.000 0.436 25 V N 0.833 120.670 119.914 -0.129 0.000 2.407 25 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 25 V C 2.287 178.323 176.094 -0.097 0.000 1.041 25 V CA 1.463 63.652 62.300 -0.184 0.000 1.040 25 V CB -0.300 31.167 31.823 -0.593 0.000 0.671 25 V HN 0.318 nan 8.190 nan 0.000 0.455 26 I N 0.740 121.248 120.570 -0.102 0.000 2.145 26 I HA -0.341 3.829 4.170 -0.000 0.000 0.244 26 I C 2.675 178.786 176.117 -0.010 0.000 1.075 26 I CA 1.825 63.100 61.300 -0.041 0.000 1.332 26 I CB -0.528 37.458 38.000 -0.024 0.000 1.033 26 I HN 0.324 nan 8.210 nan 0.000 0.410 27 A N -0.189 122.633 122.820 0.002 0.000 1.877 27 A HA -0.318 4.002 4.320 -0.000 0.000 0.216 27 A C 2.162 179.763 177.584 0.027 0.000 1.186 27 A CA 2.184 54.228 52.037 0.012 0.000 0.620 27 A CB -1.035 17.976 19.000 0.017 0.000 0.822 27 A HN 0.551 nan 8.150 nan 0.000 0.443 28 H N 0.035 119.083 119.070 -0.038 0.000 2.352 28 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 28 H C 1.809 177.128 175.328 -0.015 0.000 1.097 28 H CA 2.148 58.180 56.048 -0.027 0.000 1.311 28 H CB -0.091 29.651 29.762 -0.032 0.000 1.377 28 H HN 0.446 nan 8.280 nan 0.000 0.504 29 K N 0.244 120.635 120.400 -0.015 0.000 2.362 29 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 29 K C 1.876 178.438 176.600 -0.064 0.000 1.046 29 K CA 0.820 57.084 56.287 -0.039 0.000 0.952 29 K CB 0.123 32.633 32.500 0.017 0.000 0.753 29 K HN 0.351 nan 8.250 nan 0.000 0.466 30 K N 0.512 120.870 120.400 -0.069 0.000 2.280 30 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 30 K C 1.567 178.115 176.600 -0.086 0.000 1.047 30 K CA 0.993 57.244 56.287 -0.060 0.000 0.942 30 K CB 0.054 32.526 32.500 -0.046 0.000 0.739 30 K HN 0.120 nan 8.250 nan 0.000 0.457 31 R N -0.013 120.392 120.500 -0.159 0.000 2.317 31 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 31 R C 1.169 177.387 176.300 -0.137 0.000 0.914 31 R CA 0.162 56.163 56.100 -0.165 0.000 1.060 31 R CB 0.433 30.591 30.300 -0.236 0.000 1.015 31 R HN 0.018 nan 8.270 nan 0.000 0.498 32 R N -0.517 119.930 120.500 -0.088 0.000 2.453 32 R HA 0.298 4.638 4.340 -0.000 0.000 0.233 32 R C 0.164 176.559 176.300 0.158 0.000 0.895 32 R CA 0.081 56.201 56.100 0.035 0.000 1.028 32 R CB 0.853 31.171 30.300 0.029 0.000 1.255 32 R HN -0.024 nan 8.270 nan 0.000 0.571 33 A N 1.754 124.624 122.820 0.084 0.000 2.305 33 A HA 0.634 4.953 4.320 -0.000 0.000 0.322 33 A C 0.058 177.701 177.584 0.098 0.000 1.187 33 A CA -0.502 51.593 52.037 0.097 0.000 0.825 33 A CB 1.068 20.095 19.000 0.046 0.000 1.164 33 A HN 0.007 nan 8.150 nan 0.000 0.498 34 V N -0.109 119.876 119.914 0.118 0.000 2.841 34 V HA 0.815 4.935 4.120 -0.000 0.000 0.310 34 V C -0.176 175.948 176.094 0.050 0.000 1.090 34 V CA -0.526 61.825 62.300 0.085 0.000 0.930 34 V CB 1.531 33.431 31.823 0.127 0.000 1.014 34 V HN 0.741 nan 8.190 nan 0.000 0.425 35 S N 3.709 119.426 115.700 0.027 0.000 2.578 35 S HA 0.782 5.251 4.470 -0.000 0.000 0.283 35 S C -0.330 174.289 174.600 0.031 0.000 1.195 35 S CA -0.497 57.715 58.200 0.020 0.000 1.050 35 S CB 1.056 64.257 63.200 0.001 0.000 1.012 35 S HN 0.713 nan 8.310 nan 0.000 0.511 36 I N 2.748 123.354 120.570 0.060 0.000 2.466 36 I HA 0.469 4.638 4.170 -0.000 0.000 0.279 36 I C 0.716 176.961 176.117 0.213 0.000 1.033 36 I CA -0.248 61.115 61.300 0.105 0.000 1.123 36 I CB 0.728 38.798 38.000 0.117 0.000 1.237 36 I HN 0.908 nan 8.210 nan 0.000 0.460 37 G N 5.563 114.430 108.800 0.112 0.000 2.601 37 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 37 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 37 G C 0.406 175.337 174.900 0.053 0.000 1.294 37 G CA 0.083 45.227 45.100 0.073 0.000 0.912 37 G HN 0.588 nan 8.290 nan 0.000 0.574 38 N N 0.136 118.837 118.700 0.000 0.000 2.373 38 N HA 0.081 4.821 4.740 -0.000 0.000 0.181 38 N C 1.304 176.492 175.510 -0.537 0.000 1.082 38 N CA 1.156 54.036 53.050 -0.282 0.000 0.885 38 N CB -0.014 38.215 38.487 -0.430 0.000 0.977 38 N HN 0.637 nan 8.380 nan 0.000 0.462 39 H N -1.201 117.896 119.070 0.046 0.000 3.170 39 H HA 0.268 4.824 4.556 -0.000 0.000 0.264 39 H C -0.375 174.856 175.328 -0.162 0.000 1.113 39 H CA -0.245 55.688 56.048 -0.192 0.000 1.194 39 H CB 1.394 30.884 29.762 -0.454 0.000 1.553 39 H HN -0.022 nan 8.280 nan 0.000 0.538 40 L N 2.186 123.411 121.223 0.003 0.000 2.329 40 L HA 0.393 4.732 4.340 -0.000 0.000 0.279 40 L C -0.068 176.801 176.870 -0.001 0.000 1.014 40 L CA -0.475 54.337 54.840 -0.047 0.000 0.814 40 L CB 1.540 43.536 42.059 -0.105 0.000 1.257 40 L HN -0.096 nan 8.230 nan 0.000 0.424 41 R N 4.343 124.841 120.500 -0.004 0.000 2.575 41 R HA 0.628 4.968 4.340 -0.000 0.000 0.293 41 R C -1.342 174.957 176.300 -0.002 0.000 0.983 41 R CA -0.608 55.494 56.100 0.004 0.000 0.887 41 R CB 1.954 32.257 30.300 0.005 0.000 1.184 41 R HN 0.524 nan 8.270 nan 0.000 0.445 42 L N 3.259 124.472 121.223 -0.017 0.000 2.346 42 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 42 L C -0.711 176.103 176.870 -0.093 0.000 1.006 42 L CA -1.194 53.587 54.840 -0.098 0.000 0.817 42 L CB 1.935 43.875 42.059 -0.200 0.000 1.272 42 L HN 0.295 nan 8.230 nan 0.000 0.421 43 L N 3.483 124.634 121.223 -0.119 0.000 2.319 43 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 43 L C -0.887 175.905 176.870 -0.129 0.000 1.005 43 L CA 0.074 54.890 54.840 -0.040 0.000 0.828 43 L CB 0.919 42.996 42.059 0.030 0.000 1.227 43 L HN 0.203 nan 8.230 nan 0.000 0.415 44 F N 4.014 123.993 119.950 0.049 0.000 2.506 44 F HA 0.272 4.799 4.527 -0.000 0.000 0.371 44 F C 0.927 176.760 175.800 0.054 0.000 1.078 44 F CA 0.010 58.042 58.000 0.054 0.000 1.195 44 F CB 0.447 39.461 39.000 0.024 0.000 1.099 44 F HN 0.419 nan 8.300 nan 0.000 0.548 45 E N 3.327 123.632 120.200 0.175 0.000 2.249 45 E HA 0.252 4.602 4.350 -0.000 0.000 0.280 45 E C -0.689 175.987 176.600 0.127 0.000 1.016 45 E CA -0.349 56.118 56.400 0.112 0.000 0.830 45 E CB 1.532 31.248 29.700 0.027 0.000 1.081 45 E HN 0.606 nan 8.360 nan 0.000 0.395 46 D N -0.452 120.018 120.400 0.116 0.000 2.798 46 D HA 0.030 4.670 4.640 -0.000 0.000 0.308 46 D C 0.814 177.138 176.300 0.039 0.000 1.187 46 D CA -0.680 53.378 54.000 0.095 0.000 1.033 46 D CB 0.265 41.157 40.800 0.152 0.000 1.445 46 D HN 0.360 nan 8.370 nan 0.000 0.550 47 E N -0.672 119.534 120.200 0.010 0.000 2.097 47 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 47 E C 1.295 177.858 176.600 -0.062 0.000 1.000 47 E CA 2.083 58.464 56.400 -0.031 0.000 0.804 47 E CB -0.125 29.554 29.700 -0.034 0.000 0.740 47 E HN 0.518 nan 8.360 nan 0.000 0.454 48 T N -0.060 114.428 114.554 -0.111 0.000 2.674 48 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 48 T C 2.074 176.749 174.700 -0.041 0.000 1.039 48 T CA 2.210 64.207 62.100 -0.173 0.000 1.150 48 T CB -0.684 67.855 68.868 -0.549 0.000 0.864 48 T HN 0.487 nan 8.240 nan 0.000 0.427 49 T N 0.750 115.320 114.554 0.027 0.000 2.821 49 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 49 T C 2.038 176.776 174.700 0.064 0.000 1.046 49 T CA 0.816 62.973 62.100 0.097 0.000 1.139 49 T CB -0.620 68.326 68.868 0.129 0.000 0.871 49 T HN 0.358 nan 8.240 nan 0.000 0.454 50 I N 0.730 121.294 120.570 -0.011 0.000 2.277 50 I HA 0.036 4.206 4.170 -0.000 0.000 0.243 50 I C 3.094 179.089 176.117 -0.204 0.000 1.094 50 I CA 1.001 62.241 61.300 -0.101 0.000 1.393 50 I CB -0.380 37.576 38.000 -0.073 0.000 1.078 50 I HN 0.140 nan 8.210 nan 0.000 0.417 51 R N 0.321 120.718 120.500 -0.173 0.000 2.103 51 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 51 R C 2.536 178.635 176.300 -0.336 0.000 1.142 51 R CA 2.001 57.918 56.100 -0.305 0.000 0.960 51 R CB -0.525 29.644 30.300 -0.219 0.000 0.858 51 R HN 0.337 nan 8.270 nan 0.000 0.439 52 Y N 1.194 121.375 120.300 -0.197 0.000 2.145 52 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 52 Y C 2.128 177.932 175.900 -0.161 0.000 1.145 52 Y CA 2.059 60.111 58.100 -0.078 0.000 1.148 52 Y CB -0.281 38.190 38.460 0.018 0.000 0.981 52 Y HN 0.183 nan 8.280 nan 0.000 0.507 53 Q N -0.075 119.570 119.800 -0.258 0.000 2.084 53 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 53 Q C 2.316 177.942 176.000 -0.623 0.000 0.978 53 Q CA 2.218 57.751 55.803 -0.450 0.000 0.844 53 Q CB -0.233 28.250 28.738 -0.425 0.000 0.898 53 Q HN 0.574 nan 8.270 nan 0.000 0.426 54 I N -0.407 119.754 120.570 -0.682 0.000 2.179 54 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 54 I C 1.975 177.870 176.117 -0.370 0.000 1.088 54 I CA 1.418 62.391 61.300 -0.544 0.000 1.357 54 I CB -0.360 37.369 38.000 -0.451 0.000 1.051 54 I HN 0.290 nan 8.210 nan 0.000 0.409 55 H N 0.039 118.808 119.070 -0.501 0.000 2.352 55 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 55 H C 1.129 176.046 175.328 -0.686 0.000 1.097 55 H CA 0.416 56.008 56.048 -0.761 0.000 1.311 55 H CB 0.102 29.079 29.762 -1.308 0.000 1.377 55 H HN 0.242 nan 8.280 nan 0.000 0.504 59 H N 1.436 120.513 119.070 0.012 0.000 2.321 59 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 59 H C 2.060 177.435 175.328 0.078 0.000 1.087 59 H CA 2.606 58.702 56.048 0.080 0.000 1.319 59 H CB 0.182 30.039 29.762 0.158 0.000 1.379 59 H HN 0.251 nan 8.280 nan 0.000 0.501 60 I N 0.305 120.938 120.570 0.105 0.000 2.252 60 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 60 I C 1.690 177.809 176.117 0.003 0.000 1.102 60 I CA 1.157 62.491 61.300 0.057 0.000 1.385 60 I CB -0.082 37.986 38.000 0.112 0.000 1.064 60 I HN 0.322 nan 8.210 nan 0.000 0.414 61 E N 1.094 121.306 120.200 0.021 0.000 2.502 61 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 61 E C 0.062 176.671 176.600 0.016 0.000 1.062 61 E CA 0.101 56.511 56.400 0.016 0.000 0.867 61 E CB -0.056 29.658 29.700 0.023 0.000 0.888 61 E HN 0.365 nan 8.360 nan 0.000 0.510 62 K N 0.777 121.186 120.400 0.014 0.000 3.451 62 K HA -0.187 4.132 4.320 -0.000 0.000 0.273 62 K C -0.417 176.276 176.600 0.155 0.000 0.944 62 K CA 0.351 56.685 56.287 0.077 0.000 0.734 62 K CB -1.769 30.778 32.500 0.078 0.000 1.437 62 K HN 0.197 nan 8.250 nan 0.000 0.454 63 I N 1.694 122.330 120.570 0.111 0.000 2.312 63 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 63 I C 0.887 177.080 176.117 0.127 0.000 1.008 63 I CA -0.591 60.725 61.300 0.026 0.000 1.226 63 I CB 0.356 38.353 38.000 -0.005 0.000 1.371 63 I HN 0.272 nan 8.210 nan 0.000 0.468 64 F N 2.934 122.888 119.950 0.007 0.000 2.899 64 F HA 0.308 4.835 4.527 -0.000 0.000 0.337 64 F C 0.113 175.919 175.800 0.010 0.000 1.129 64 F CA -0.891 57.115 58.000 0.011 0.000 1.128 64 F CB -0.075 38.931 39.000 0.010 0.000 1.154 64 F HN 0.290 nan 8.300 nan 0.000 0.531 65 D N 1.462 121.703 120.400 -0.264 0.000 2.294 65 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 65 D C 0.623 176.889 176.300 -0.056 0.000 1.058 65 D CA -0.266 53.640 54.000 -0.157 0.000 0.950 65 D CB 2.036 42.682 40.800 -0.257 0.000 1.158 65 D HN 0.393 nan 8.370 nan 0.000 0.453 66 E N 0.470 120.658 120.200 -0.020 0.000 2.072 66 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 66 E C 0.742 177.335 176.600 -0.012 0.000 0.985 66 E CA 1.048 57.447 56.400 -0.001 0.000 0.801 66 E CB 0.172 29.877 29.700 0.008 0.000 0.750 66 E HN 0.397 nan 8.360 nan 0.000 0.452 67 D N -0.382 120.003 120.400 -0.026 0.000 2.144 67 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 67 D C 1.787 178.071 176.300 -0.027 0.000 0.978 67 D CA 1.254 55.240 54.000 -0.024 0.000 0.833 67 D CB -0.562 40.221 40.800 -0.029 0.000 0.961 67 D HN 0.350 nan 8.370 nan 0.000 0.470 68 G N 0.662 109.434 108.800 -0.047 0.000 2.402 68 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 68 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 68 G C 1.799 176.689 174.900 -0.017 0.000 1.162 68 G CA 0.237 45.310 45.100 -0.045 0.000 0.777 68 G HN 0.246 nan 8.290 nan 0.000 0.539 69 I N 0.222 120.786 120.570 -0.011 0.000 2.163 69 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 69 I C 2.823 178.947 176.117 0.013 0.000 1.085 69 I CA 1.487 62.794 61.300 0.010 0.000 1.347 69 I CB -0.195 37.819 38.000 0.022 0.000 1.044 69 I HN 0.156 nan 8.210 nan 0.000 0.408 70 Q N 1.112 120.916 119.800 0.008 0.000 2.124 70 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 70 Q C 2.141 178.151 176.000 0.017 0.000 0.977 70 Q CA 2.137 57.947 55.803 0.011 0.000 0.850 70 Q CB -0.354 28.387 28.738 0.006 0.000 0.901 70 Q HN 0.522 nan 8.270 nan 0.000 0.429 71 A N 0.223 123.051 122.820 0.013 0.000 1.972 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 71 A C 1.859 179.469 177.584 0.042 0.000 1.169 71 A CA 1.570 53.617 52.037 0.016 0.000 0.635 71 A CB -0.421 18.580 19.000 0.002 0.000 0.810 71 A HN 0.356 nan 8.150 nan 0.000 0.446 72 E N 0.129 120.367 120.200 0.063 0.000 2.072 72 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 72 E C 2.046 178.757 176.600 0.184 0.000 0.982 72 E CA 0.639 57.124 56.400 0.143 0.000 0.803 72 E CB -0.554 29.227 29.700 0.136 0.000 0.755 72 E HN 0.651 nan 8.360 nan 0.000 0.453 73 L N 1.386 122.662 121.223 0.089 0.000 2.043 73 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 73 L C 1.949 178.869 176.870 0.083 0.000 1.075 73 L CA 1.433 56.313 54.840 0.067 0.000 0.752 73 L CB -0.302 41.769 42.059 0.021 0.000 0.891 73 L HN 0.022 nan 8.230 nan 0.000 0.432 74 D N -0.452 119.983 120.400 0.059 0.000 2.183 74 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 74 D C 2.200 178.524 176.300 0.039 0.000 0.969 74 D CA 1.245 55.269 54.000 0.040 0.000 0.842 74 D CB -0.018 40.796 40.800 0.023 0.000 0.957 74 D HN 0.312 nan 8.370 nan 0.000 0.484 75 A N -0.097 122.745 122.820 0.037 0.000 1.969 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 75 A C 1.595 179.122 177.584 -0.095 0.000 1.169 75 A CA 0.991 53.005 52.037 -0.038 0.000 0.635 75 A CB -0.767 18.172 19.000 -0.101 0.000 0.810 75 A HN 0.260 nan 8.150 nan 0.000 0.445 76 Y N -1.343 118.964 120.300 0.012 0.000 2.482 76 Y HA 0.137 4.687 4.550 -0.000 0.000 0.270 76 Y C 1.827 177.675 175.900 -0.087 0.000 1.152 76 Y CA 0.132 58.201 58.100 -0.051 0.000 1.292 76 Y CB -0.028 38.390 38.460 -0.069 0.000 1.070 76 Y HN 0.302 nan 8.280 nan 0.000 0.528 77 L N 1.631 122.895 121.223 0.068 0.000 2.081 77 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 77 L C -0.799 176.069 176.870 -0.003 0.000 1.080 77 L CA 1.897 56.754 54.840 0.028 0.000 0.754 77 L CB -1.411 40.665 42.059 0.027 0.000 0.893 77 L HN 0.011 nan 8.230 nan 0.000 0.433 78 P HA -0.192 nan 4.420 nan 0.000 0.218 78 P C 1.747 178.984 177.300 -0.106 0.000 1.146 78 P CA 1.455 64.539 63.100 -0.025 0.000 0.813 78 P CB -0.125 31.608 31.700 0.056 0.000 0.778 79 L N -2.120 118.990 121.223 -0.187 0.000 2.554 79 L HA 0.025 4.365 4.340 -0.000 0.000 0.226 79 L C 0.530 177.370 176.870 -0.051 0.000 1.137 79 L CA 0.005 54.738 54.840 -0.179 0.000 0.863 79 L CB -0.407 41.505 42.059 -0.244 0.000 0.985 79 L HN -0.221 nan 8.230 nan 0.000 0.451 80 V N 2.624 122.525 119.914 -0.022 0.000 2.439 80 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 80 V C -1.824 174.286 176.094 0.027 0.000 1.040 80 V CA -1.398 60.906 62.300 0.006 0.000 1.002 80 V CB 0.251 32.078 31.823 0.006 0.000 1.000 80 V HN 0.033 nan 8.190 nan 0.000 0.477 81 P HA 0.175 nan 4.420 nan 0.000 0.271 81 P C -0.313 177.015 177.300 0.046 0.000 1.218 81 P CA -0.143 62.994 63.100 0.061 0.000 0.780 81 P CB 0.740 32.488 31.700 0.080 0.000 0.901 82 D N 0.048 120.477 120.400 0.049 0.000 2.469 82 D HA 0.217 4.857 4.640 -0.000 0.000 0.213 82 D C 1.278 177.599 176.300 0.036 0.000 1.135 82 D CA 0.136 54.159 54.000 0.038 0.000 0.834 82 D CB 0.129 40.950 40.800 0.036 0.000 1.009 82 D HN 0.562 nan 8.370 nan 0.000 0.507 83 G N -0.283 108.541 108.800 0.040 0.000 2.541 83 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 83 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 83 G C 1.002 175.926 174.900 0.040 0.000 1.026 83 G CA 0.168 45.289 45.100 0.035 0.000 0.687 83 G HN 0.232 nan 8.290 nan 0.000 0.492 84 S N 1.024 116.753 115.700 0.049 0.000 2.780 84 S HA 0.371 4.841 4.470 -0.000 0.000 0.248 84 S C -0.025 174.622 174.600 0.078 0.000 1.036 84 S CA -0.334 57.899 58.200 0.055 0.000 1.061 84 S CB 0.257 63.486 63.200 0.049 0.000 1.037 84 S HN 0.478 nan 8.310 nan 0.000 0.584 85 N N 1.393 120.148 118.700 0.091 0.000 2.310 85 N HA 0.426 5.166 4.740 -0.000 0.000 0.292 85 N C -1.408 174.198 175.510 0.160 0.000 1.049 85 N CA -0.341 52.787 53.050 0.131 0.000 0.849 85 N CB 1.985 40.537 38.487 0.109 0.000 1.532 85 N HN 0.137 nan 8.380 nan 0.000 0.479 86 L N 1.928 123.297 121.223 0.243 0.000 2.334 86 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 86 L C 0.270 177.372 176.870 0.388 0.000 1.075 86 L CA -0.551 54.482 54.840 0.322 0.000 0.804 86 L CB 0.751 43.029 42.059 0.365 0.000 1.174 86 L HN 0.175 nan 8.230 nan 0.000 0.438 87 K N 2.587 123.174 120.400 0.312 0.000 2.270 87 K HA 0.839 5.159 4.320 -0.000 0.000 0.255 87 K C -0.975 175.697 176.600 0.119 0.000 0.936 87 K CA -0.545 55.849 56.287 0.178 0.000 0.809 87 K CB 2.403 34.946 32.500 0.071 0.000 1.131 87 K HN 0.670 nan 8.250 nan 0.000 0.427 88 A N 1.410 124.220 122.820 -0.016 0.000 2.520 88 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 88 A C -0.861 176.682 177.584 -0.068 0.000 1.051 88 A CA -0.627 51.292 52.037 -0.197 0.000 0.690 88 A CB 1.351 19.979 19.000 -0.620 0.000 1.281 88 A HN 0.479 nan 8.150 nan 0.000 0.402 89 T N 2.204 116.734 114.554 -0.039 0.000 2.743 89 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 89 T C -0.387 174.349 174.700 0.060 0.000 0.945 89 T CA 0.056 62.223 62.100 0.111 0.000 1.030 89 T CB 0.443 69.400 68.868 0.149 0.000 0.912 89 T HN 0.588 nan 8.240 nan 0.000 0.483 90 L N 4.411 125.700 121.223 0.110 0.000 2.295 90 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 90 L C -0.388 176.540 176.870 0.097 0.000 1.035 90 L CA 0.027 54.913 54.840 0.077 0.000 0.806 90 L CB 1.058 43.167 42.059 0.083 0.000 1.214 90 L HN 0.571 nan 8.230 nan 0.000 0.426 91 Q N 5.522 125.358 119.800 0.060 0.000 2.353 91 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 91 Q C -1.305 174.719 176.000 0.040 0.000 1.045 91 Q CA -0.625 55.210 55.803 0.054 0.000 0.811 91 Q CB 2.768 31.534 28.738 0.047 0.000 1.305 91 Q HN 0.616 nan 8.270 nan 0.000 0.447 92 I N 2.059 122.663 120.570 0.057 0.000 2.339 92 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 92 I C -0.380 175.802 176.117 0.107 0.000 0.994 92 I CA -0.273 61.070 61.300 0.071 0.000 1.191 92 I CB 1.292 39.353 38.000 0.102 0.000 1.343 92 I HN 0.451 nan 8.210 nan 0.000 0.458 93 E N 5.990 126.228 120.200 0.063 0.000 2.191 93 E HA 0.502 4.852 4.350 -0.000 0.000 0.263 93 E C -1.633 174.961 176.600 -0.010 0.000 0.881 93 E CA -0.651 55.783 56.400 0.057 0.000 0.757 93 E CB 2.092 31.794 29.700 0.004 0.000 1.147 93 E HN 0.359 nan 8.360 nan 0.000 0.414 94 Y N 0.624 120.983 120.300 0.099 0.000 2.536 94 Y HA 0.170 4.720 4.550 -0.000 0.000 0.347 94 Y C 1.284 177.229 175.900 0.076 0.000 1.000 94 Y CA -0.736 57.429 58.100 0.109 0.000 1.051 94 Y CB 1.679 40.146 38.460 0.012 0.000 1.259 94 Y HN 0.507 nan 8.280 nan 0.000 0.468 95 E N 0.976 121.308 120.200 0.221 0.000 2.204 95 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 95 E C -0.437 176.225 176.600 0.104 0.000 0.989 95 E CA 1.121 57.599 56.400 0.129 0.000 0.824 95 E CB -0.025 29.744 29.700 0.114 0.000 0.756 95 E HN 0.682 nan 8.360 nan 0.000 0.477 96 N N -2.929 115.838 118.700 0.113 0.000 2.825 96 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 96 N C 0.387 175.927 175.510 0.049 0.000 1.426 96 N CA 0.203 53.293 53.050 0.067 0.000 0.851 96 N CB 0.519 39.036 38.487 0.050 0.000 1.470 96 N HN -0.198 nan 8.380 nan 0.000 0.517 97 E N -0.206 120.010 120.200 0.027 0.000 2.058 97 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 97 E C 1.485 178.078 176.600 -0.012 0.000 0.997 97 E CA 2.552 58.957 56.400 0.008 0.000 0.801 97 E CB -1.663 28.040 29.700 0.003 0.000 0.746 97 E HN 0.696 nan 8.360 nan 0.000 0.450 98 T N -0.280 114.266 114.554 -0.012 0.000 2.821 98 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 98 T C 2.244 176.911 174.700 -0.056 0.000 1.046 98 T CA 1.395 63.477 62.100 -0.030 0.000 1.139 98 T CB -0.177 68.680 68.868 -0.019 0.000 0.871 98 T HN 0.459 nan 8.240 nan 0.000 0.454 99 Q N 1.262 121.038 119.800 -0.040 0.000 2.020 99 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 99 Q C 2.592 178.459 176.000 -0.223 0.000 0.982 99 Q CA 2.412 58.168 55.803 -0.079 0.000 0.838 99 Q CB -0.484 28.279 28.738 0.041 0.000 0.899 99 Q HN 0.503 nan 8.270 nan 0.000 0.423 100 R N 0.793 121.226 120.500 -0.112 0.000 2.082 100 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 100 R C 2.265 178.455 176.300 -0.184 0.000 1.136 100 R CA 1.943 57.960 56.100 -0.139 0.000 0.935 100 R CB -1.431 28.882 30.300 0.022 0.000 0.842 100 R HN 0.477 nan 8.270 nan 0.000 0.430 101 R N -0.351 120.082 120.500 -0.113 0.000 2.112 101 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 101 R C 2.652 178.868 176.300 -0.140 0.000 1.137 101 R CA 2.007 58.045 56.100 -0.102 0.000 0.944 101 R CB -0.588 29.672 30.300 -0.067 0.000 0.857 101 R HN 0.550 nan 8.270 nan 0.000 0.435 102 A N 0.334 123.056 122.820 -0.162 0.000 1.902 102 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 102 A C 2.337 179.770 177.584 -0.252 0.000 1.181 102 A CA 1.723 53.655 52.037 -0.176 0.000 0.623 102 A CB -0.808 18.098 19.000 -0.156 0.000 0.818 102 A HN 0.556 nan 8.150 nan 0.000 0.443 103 A N -0.130 122.443 122.820 -0.413 0.000 1.883 103 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 103 A C 2.163 179.554 177.584 -0.322 0.000 1.186 103 A CA 1.558 53.261 52.037 -0.556 0.000 0.624 103 A CB -0.687 17.485 19.000 -1.379 0.000 0.822 103 A HN 0.480 nan 8.150 nan 0.000 0.444 104 L N -0.879 120.199 121.223 -0.242 0.000 2.079 104 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 104 L C 3.079 179.890 176.870 -0.099 0.000 1.081 104 L CA 1.041 55.805 54.840 -0.126 0.000 0.752 104 L CB -0.577 41.433 42.059 -0.083 0.000 0.896 104 L HN 0.479 nan 8.230 nan 0.000 0.433 105 A N 0.133 122.885 122.820 -0.112 0.000 1.873 105 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 105 A C 2.429 179.958 177.584 -0.092 0.000 1.186 105 A CA 1.638 53.624 52.037 -0.085 0.000 0.616 105 A CB -0.543 18.405 19.000 -0.086 0.000 0.823 105 A HN 0.329 nan 8.150 nan 0.000 0.442 106 R N -0.430 119.979 120.500 -0.151 0.000 2.120 106 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 106 R C 1.052 177.297 176.300 -0.093 0.000 1.123 106 R CA 1.195 57.168 56.100 -0.211 0.000 0.975 106 R CB -0.258 29.873 30.300 -0.283 0.000 0.866 106 R HN 0.502 nan 8.270 nan 0.000 0.446 107 L N 1.198 122.348 121.223 -0.122 0.000 2.653 107 L HA 0.180 4.520 4.340 -0.000 0.000 0.231 107 L C 0.372 177.165 176.870 -0.128 0.000 1.153 107 L CA -0.540 54.150 54.840 -0.251 0.000 0.933 107 L CB 0.867 42.768 42.059 -0.263 0.000 1.175 107 L HN -0.002 nan 8.230 nan 0.000 0.473 108 V N 1.649 121.581 119.914 0.031 0.000 2.681 108 V HA 0.055 4.175 4.120 -0.000 0.000 0.306 108 V C 1.436 177.625 176.094 0.159 0.000 1.077 108 V CA 1.531 63.874 62.300 0.072 0.000 1.224 108 V CB 0.413 32.277 31.823 0.068 0.000 0.879 108 V HN 0.751 nan 8.190 nan 0.000 0.494 109 G N 4.785 113.629 108.800 0.073 0.000 2.179 109 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 109 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 109 G C 0.801 175.775 174.900 0.123 0.000 0.977 109 G CA 0.599 45.752 45.100 0.089 0.000 0.641 109 G HN 1.063 nan 8.290 nan 0.000 0.533 110 I N 1.240 121.828 120.570 0.030 0.000 2.335 110 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 110 I C 2.769 178.855 176.117 -0.052 0.000 1.129 110 I CA 2.240 63.531 61.300 -0.017 0.000 1.402 110 I CB -0.034 37.798 38.000 -0.280 0.000 1.069 110 I HN 0.489 nan 8.210 nan 0.000 0.424 111 E N 0.253 120.312 120.200 -0.235 0.000 2.331 111 E HA -0.269 4.080 4.350 -0.000 0.000 0.199 111 E C 0.842 177.392 176.600 -0.083 0.000 1.008 111 E CA 1.377 57.612 56.400 -0.274 0.000 0.843 111 E CB -0.553 28.751 29.700 -0.661 0.000 0.761 111 E HN 0.560 nan 8.360 nan 0.000 0.507 112 D N 0.384 120.785 120.400 0.002 0.000 2.350 112 D HA 0.025 4.665 4.640 -0.000 0.000 0.213 112 D C 1.066 177.517 176.300 0.252 0.000 1.031 112 D CA 0.185 54.238 54.000 0.088 0.000 0.861 112 D CB 0.203 41.041 40.800 0.064 0.000 0.926 112 D HN 0.082 nan 8.370 nan 0.000 0.520 113 R N 0.245 120.917 120.500 0.287 0.000 2.437 113 R HA 0.213 4.553 4.340 -0.000 0.000 0.257 113 R C 0.057 176.627 176.300 0.451 0.000 0.927 113 R CA -0.235 56.142 56.100 0.461 0.000 1.078 113 R CB 0.414 30.951 30.300 0.395 0.000 1.161 113 R HN -0.022 nan 8.270 nan 0.000 0.529 114 V N 3.502 123.593 119.914 0.294 0.000 2.461 114 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 114 V C -0.169 176.055 176.094 0.216 0.000 1.047 114 V CA -0.384 62.035 62.300 0.198 0.000 0.955 114 V CB 0.419 32.348 31.823 0.177 0.000 0.988 114 V HN 0.162 nan 8.190 nan 0.000 0.471 115 F N 4.160 124.054 119.950 -0.092 0.000 2.588 115 F HA 0.847 5.373 4.527 -0.000 0.000 0.314 115 F C -1.114 174.606 175.800 -0.132 0.000 1.069 115 F CA -1.395 56.456 58.000 -0.247 0.000 0.931 115 F CB 1.305 39.736 39.000 -0.947 0.000 1.260 115 F HN 0.220 nan 8.300 nan 0.000 0.465 116 L N 2.693 123.910 121.223 -0.010 0.000 2.334 116 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 116 L C -0.391 176.519 176.870 0.066 0.000 1.020 116 L CA -0.990 53.764 54.840 -0.143 0.000 0.812 116 L CB 2.104 43.975 42.059 -0.314 0.000 1.264 116 L HN 0.800 nan 8.230 nan 0.000 0.439 117 R N 1.435 121.951 120.500 0.027 0.000 2.502 117 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 117 R C -1.673 174.630 176.300 0.004 0.000 1.018 117 R CA -0.561 55.580 56.100 0.068 0.000 0.899 117 R CB 1.935 32.317 30.300 0.136 0.000 1.181 117 R HN 0.374 nan 8.270 nan 0.000 0.444 118 V N 5.451 125.365 119.914 0.001 0.000 2.408 118 V HA 0.076 4.196 4.120 -0.000 0.000 0.267 118 V C 0.815 176.907 176.094 -0.003 0.000 1.047 118 V CA 0.176 62.465 62.300 -0.018 0.000 0.937 118 V CB 0.751 32.564 31.823 -0.018 0.000 0.999 118 V HN 1.001 nan 8.190 nan 0.000 0.472 119 D N 4.389 124.784 120.400 -0.010 0.000 3.417 119 D HA -0.272 4.367 4.640 -0.000 0.000 0.163 119 D C 0.847 177.153 176.300 0.011 0.000 1.070 119 D CA 1.987 55.986 54.000 -0.002 0.000 1.047 119 D CB -0.230 40.568 40.800 -0.004 0.000 0.514 119 D HN 0.852 nan 8.370 nan 0.000 0.532 120 D N 0.446 120.853 120.400 0.013 0.000 2.460 120 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 120 D C 0.065 176.378 176.300 0.023 0.000 1.170 120 D CA -0.059 53.952 54.000 0.019 0.000 0.827 120 D CB -0.194 40.615 40.800 0.014 0.000 0.973 120 D HN 0.297 nan 8.370 nan 0.000 0.496 121 E N 0.675 120.891 120.200 0.026 0.000 2.351 121 E HA 0.452 4.802 4.350 -0.000 0.000 0.255 121 E C 0.226 176.852 176.600 0.043 0.000 1.188 121 E CA -0.697 55.722 56.400 0.031 0.000 0.940 121 E CB 0.746 30.464 29.700 0.030 0.000 1.094 121 E HN 0.250 nan 8.360 nan 0.000 0.474 122 A N 2.140 124.989 122.820 0.047 0.000 2.531 122 A HA 0.225 4.545 4.320 -0.000 0.000 0.236 122 A C -2.006 175.629 177.584 0.084 0.000 1.062 122 A CA -0.811 51.261 52.037 0.059 0.000 0.760 122 A CB -0.735 18.301 19.000 0.060 0.000 0.995 122 A HN 0.243 nan 8.150 nan 0.000 0.501 123 P HA 0.280 nan 4.420 nan 0.000 0.272 123 P C -0.813 176.599 177.300 0.187 0.000 1.223 123 P CA -0.127 63.049 63.100 0.126 0.000 0.784 123 P CB 0.625 32.327 31.700 0.004 0.000 0.923 124 V N 3.588 123.629 119.914 0.211 0.000 2.378 124 V HA 0.219 4.339 4.120 -0.000 0.000 0.288 124 V C -0.412 175.896 176.094 0.358 0.000 1.016 124 V CA -0.526 61.949 62.300 0.291 0.000 0.840 124 V CB 0.187 32.172 31.823 0.271 0.000 0.994 124 V HN 0.367 nan 8.190 nan 0.000 0.431 125 Y N 2.663 123.139 120.300 0.293 0.000 2.309 125 Y HA 0.548 5.098 4.550 -0.000 0.000 0.327 125 Y C 0.954 176.941 175.900 0.146 0.000 1.172 125 Y CA -0.131 58.139 58.100 0.282 0.000 1.280 125 Y CB 0.963 39.520 38.460 0.161 0.000 1.234 125 Y HN 0.729 nan 8.280 nan 0.000 0.512 126 A N 4.477 127.335 122.820 0.064 0.000 2.498 126 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 126 A C -0.272 177.217 177.584 -0.159 0.000 1.068 126 A CA -0.178 51.568 52.037 -0.485 0.000 0.766 126 A CB -0.346 18.233 19.000 -0.701 0.000 1.003 126 A HN 0.743 nan 8.150 nan 0.000 0.497 127 I N 1.972 122.432 120.570 -0.184 0.000 2.312 127 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 127 I C 0.622 176.688 176.117 -0.085 0.000 1.008 127 I CA 0.031 61.287 61.300 -0.073 0.000 1.226 127 I CB 1.522 39.506 38.000 -0.027 0.000 1.371 127 I HN 0.692 nan 8.210 nan 0.000 0.468 128 A N 4.404 127.196 122.820 -0.045 0.000 2.312 128 A HA 0.511 4.831 4.320 -0.000 0.000 0.326 128 A C 0.038 177.641 177.584 0.032 0.000 1.172 128 A CA -0.404 51.627 52.037 -0.012 0.000 0.821 128 A CB 0.445 19.426 19.000 -0.032 0.000 1.166 128 A HN 0.853 nan 8.150 nan 0.000 0.493 129 D N 1.308 121.752 120.400 0.072 0.000 2.800 129 D HA -0.144 4.496 4.640 -0.000 0.000 0.232 129 D C 0.656 176.977 176.300 0.035 0.000 1.137 129 D CA 1.510 55.542 54.000 0.053 0.000 0.718 129 D CB -1.178 39.651 40.800 0.048 0.000 1.084 129 D HN 0.863 nan 8.370 nan 0.000 0.432 130 E N 0.164 120.392 120.200 0.046 0.000 2.338 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 130 E C 1.659 178.277 176.600 0.030 0.000 1.007 130 E CA 1.073 57.492 56.400 0.031 0.000 0.849 130 E CB 0.083 29.802 29.700 0.031 0.000 0.774 130 E HN 0.507 nan 8.360 nan 0.000 0.506 131 D N 0.312 120.739 120.400 0.046 0.000 2.363 131 D HA -0.095 4.545 4.640 -0.000 0.000 0.220 131 D C 0.445 176.745 176.300 -0.000 0.000 0.994 131 D CA 0.371 54.392 54.000 0.036 0.000 0.890 131 D CB 0.082 40.928 40.800 0.078 0.000 0.906 131 D HN 0.152 nan 8.370 nan 0.000 0.530 132 L N 1.168 122.383 121.223 -0.014 0.000 2.307 132 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 132 L C 0.564 177.421 176.870 -0.021 0.000 1.023 132 L CA -0.916 53.903 54.840 -0.035 0.000 0.810 132 L CB 1.914 43.935 42.059 -0.062 0.000 1.231 132 L HN -0.201 nan 8.230 nan 0.000 0.423 133 E N 1.060 121.246 120.200 -0.023 0.000 2.438 133 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 133 E C 1.245 177.836 176.600 -0.016 0.000 1.103 133 E CA 0.304 56.694 56.400 -0.017 0.000 0.959 133 E CB 0.583 30.272 29.700 -0.018 0.000 0.958 133 E HN 0.682 nan 8.360 nan 0.000 0.447 134 R N 2.908 123.401 120.500 -0.011 0.000 2.119 134 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 134 R C 1.498 177.792 176.300 -0.011 0.000 1.146 134 R CA 2.506 58.601 56.100 -0.008 0.000 0.962 134 R CB -1.204 29.092 30.300 -0.006 0.000 0.863 134 R HN 0.580 nan 8.270 nan 0.000 0.442 135 D N -0.638 119.753 120.400 -0.014 0.000 2.123 135 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 135 D C 1.936 178.222 176.300 -0.023 0.000 0.976 135 D CA 1.969 55.959 54.000 -0.016 0.000 0.831 135 D CB -0.197 40.593 40.800 -0.017 0.000 0.974 135 D HN 0.494 nan 8.370 nan 0.000 0.469 136 T N 1.124 115.660 114.554 -0.029 0.000 2.737 136 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 136 T C 2.104 176.778 174.700 -0.043 0.000 1.038 136 T CA 1.355 63.429 62.100 -0.043 0.000 1.144 136 T CB -0.241 68.594 68.868 -0.054 0.000 0.866 136 T HN 0.149 nan 8.240 nan 0.000 0.434 137 A N 1.310 124.112 122.820 -0.030 0.000 1.978 137 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 137 A C 2.188 179.776 177.584 0.006 0.000 1.170 137 A CA 1.623 53.652 52.037 -0.013 0.000 0.636 137 A CB -0.531 18.468 19.000 -0.002 0.000 0.810 137 A HN 0.568 nan 8.150 nan 0.000 0.448 138 E N 0.005 120.204 120.200 -0.002 0.000 2.285 138 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 138 E C 0.140 176.742 176.600 0.003 0.000 0.997 138 E CA 0.170 56.572 56.400 0.005 0.000 0.845 138 E CB 0.010 29.709 29.700 -0.001 0.000 0.782 138 E HN 0.520 nan 8.360 nan 0.000 0.491 139 K N 1.855 122.247 120.400 -0.013 0.000 2.412 139 K HA 0.013 4.333 4.320 -0.000 0.000 0.281 139 K C 0.227 176.817 176.600 -0.017 0.000 1.027 139 K CA -0.022 56.252 56.287 -0.023 0.000 0.989 139 K CB 0.951 33.426 32.500 -0.042 0.000 0.935 139 K HN 0.104 nan 8.250 nan 0.000 0.475 140 T N -0.658 113.890 114.554 -0.010 0.000 2.748 140 T HA 0.176 4.526 4.350 -0.000 0.000 0.304 140 T C 0.206 174.869 174.700 -0.063 0.000 1.041 140 T CA -0.731 61.373 62.100 0.008 0.000 1.033 140 T CB 1.234 70.107 68.868 0.009 0.000 0.995 140 T HN 0.400 nan 8.240 nan 0.000 0.536 141 S N -1.111 114.532 115.700 -0.094 0.000 2.542 141 S HA 0.557 5.026 4.470 -0.000 0.000 0.276 141 S C 0.630 175.121 174.600 -0.181 0.000 1.148 141 S CA -0.242 57.820 58.200 -0.230 0.000 0.886 141 S CB 0.922 63.853 63.200 -0.448 0.000 1.109 141 S HN 1.195 nan 8.310 nan 0.000 0.458 142 A N 2.751 125.499 122.820 -0.119 0.000 2.209 142 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 142 A C 0.270 177.815 177.584 -0.066 0.000 1.158 142 A CA 0.654 52.668 52.037 -0.037 0.000 0.742 142 A CB -0.155 18.845 19.000 -0.001 0.000 0.790 142 A HN 0.798 nan 8.150 nan 0.000 0.472 143 V N 1.276 121.044 119.914 -0.243 0.000 2.577 143 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 143 V C -0.873 174.925 176.094 -0.493 0.000 1.042 143 V CA -0.785 61.385 62.300 -0.217 0.000 0.872 143 V CB 1.511 33.246 31.823 -0.147 0.000 0.998 143 V HN 0.477 nan 8.190 nan 0.000 0.423 144 H N 3.732 122.759 119.070 -0.072 0.000 2.821 144 H HA 0.544 5.100 4.556 -0.000 0.000 0.373 144 H C -1.537 173.862 175.328 0.117 0.000 1.165 144 H CA -0.608 55.387 56.048 -0.088 0.000 1.154 144 H CB 2.388 32.123 29.762 -0.045 0.000 1.765 144 H HN 0.410 nan 8.280 nan 0.000 0.549 145 F N 2.576 122.560 119.950 0.056 0.000 2.385 145 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 145 F C 0.245 176.029 175.800 -0.027 0.000 1.122 145 F CA -0.783 57.218 58.000 0.003 0.000 1.090 145 F CB 0.521 39.512 39.000 -0.016 0.000 1.150 145 F HN 0.140 nan 8.300 nan 0.000 0.472 146 L N 3.729 125.010 121.223 0.096 0.000 2.330 146 L HA 0.667 5.007 4.340 -0.000 0.000 0.271 146 L C -0.092 176.691 176.870 -0.145 0.000 1.013 146 L CA -1.051 53.724 54.840 -0.108 0.000 0.816 146 L CB 2.449 44.353 42.059 -0.259 0.000 1.287 146 L HN 0.503 nan 8.230 nan 0.000 0.435 147 R N 1.500 121.855 120.500 -0.241 0.000 2.561 147 R HA 0.564 4.904 4.340 -0.000 0.000 0.297 147 R C -1.921 174.233 176.300 -0.243 0.000 0.969 147 R CA -0.433 55.595 56.100 -0.120 0.000 0.879 147 R CB 1.265 31.547 30.300 -0.029 0.000 1.178 147 R HN 0.378 nan 8.270 nan 0.000 0.445 148 F N 2.350 122.370 119.950 0.116 0.000 2.427 148 F HA 0.304 4.831 4.527 0.000 0.000 0.348 148 F C 0.184 176.045 175.800 0.103 0.000 1.125 148 F CA -0.624 57.450 58.000 0.123 0.000 0.989 148 F CB 1.936 41.031 39.000 0.158 0.000 1.165 148 F HN 0.464 nan 8.300 nan 0.000 0.442 149 E N 3.839 124.181 120.200 0.237 0.000 2.167 149 E HA 0.459 4.809 4.350 -0.000 0.000 0.284 149 E C -1.463 175.227 176.600 0.150 0.000 1.016 149 E CA -0.689 55.806 56.400 0.159 0.000 0.817 149 E CB 0.772 30.540 29.700 0.113 0.000 1.080 149 E HN 0.430 nan 8.360 nan 0.000 0.397 150 L N 3.722 125.016 121.223 0.118 0.000 2.322 150 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 150 L C 0.711 177.620 176.870 0.065 0.000 1.014 150 L CA -0.227 54.666 54.840 0.089 0.000 0.815 150 L CB 1.753 43.853 42.059 0.069 0.000 1.247 150 L HN 0.615 nan 8.230 nan 0.000 0.421 151 G N 0.601 109.435 108.800 0.057 0.000 2.563 151 G HA2 0.183 4.143 3.960 -0.000 0.000 0.283 151 G HA3 0.183 4.143 3.960 -0.000 0.000 0.283 151 G C 0.375 175.295 174.900 0.033 0.000 1.309 151 G CA -0.106 45.020 45.100 0.044 0.000 1.022 151 G HN 0.715 nan 8.290 nan 0.000 0.501 152 D N -0.479 119.937 120.400 0.027 0.000 2.097 152 D HA 0.040 4.680 4.640 -0.000 0.000 0.195 152 D C 1.969 178.279 176.300 0.016 0.000 0.989 152 D CA 1.326 55.339 54.000 0.020 0.000 0.827 152 D CB -0.247 40.563 40.800 0.018 0.000 0.966 152 D HN 0.570 nan 8.370 nan 0.000 0.456 156 A N 2.339 125.159 122.820 -0.000 0.000 1.865 156 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 156 A C 1.892 179.471 177.584 -0.008 0.000 1.191 156 A CA 1.871 53.906 52.037 -0.002 0.000 0.623 156 A CB -0.362 18.638 19.000 0.001 0.000 0.826 156 A HN 0.205 nan 8.150 nan 0.000 0.444 157 K N -1.105 119.290 120.400 -0.008 0.000 2.057 157 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 157 K C 1.953 178.540 176.600 -0.022 0.000 1.050 157 K CA 1.264 57.543 56.287 -0.013 0.000 0.935 157 K CB -0.360 32.134 32.500 -0.009 0.000 0.715 157 K HN 0.353 nan 8.250 nan 0.000 0.439 158 L N 2.077 123.283 121.223 -0.028 0.000 2.017 158 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 158 L C 1.798 178.643 176.870 -0.041 0.000 1.073 158 L CA 1.859 56.673 54.840 -0.044 0.000 0.745 158 L CB -0.235 41.792 42.059 -0.054 0.000 0.894 158 L HN 0.005 nan 8.230 nan 0.000 0.432 159 K N -0.792 119.590 120.400 -0.030 0.000 2.209 159 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 159 K C 1.789 178.375 176.600 -0.023 0.000 1.048 159 K CA 1.071 57.342 56.287 -0.026 0.000 0.940 159 K CB -0.303 32.187 32.500 -0.017 0.000 0.729 159 K HN 0.434 nan 8.250 nan 0.000 0.451 160 A N 0.404 123.212 122.820 -0.021 0.000 2.235 160 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 160 A C 1.301 178.872 177.584 -0.022 0.000 1.172 160 A CA 0.822 52.849 52.037 -0.018 0.000 0.786 160 A CB -0.373 18.619 19.000 -0.014 0.000 0.804 160 A HN 0.410 nan 8.150 nan 0.000 0.479 161 G N -2.045 106.737 108.800 -0.030 0.000 2.132 161 G HA2 0.118 4.078 3.960 -0.000 0.000 0.234 161 G HA3 0.118 4.078 3.960 -0.000 0.000 0.234 161 G C 0.441 175.320 174.900 -0.035 0.000 0.989 161 G CA 0.270 45.349 45.100 -0.034 0.000 0.676 161 G HN 1.521 nan 8.290 nan 0.000 0.522 162 A N 0.218 123.018 122.820 -0.034 0.000 2.386 162 A HA 0.672 4.992 4.320 -0.000 0.000 0.246 162 A C -1.322 176.237 177.584 -0.041 0.000 1.089 162 A CA -0.468 51.550 52.037 -0.031 0.000 0.790 162 A CB 0.081 19.066 19.000 -0.025 0.000 1.042 162 A HN 0.218 nan 8.150 nan 0.000 0.497 163 P HA 0.334 nan 4.420 nan 0.000 0.271 163 P C -0.973 176.294 177.300 -0.055 0.000 1.216 163 P CA -0.030 63.043 63.100 -0.044 0.000 0.776 163 P CB 0.484 32.165 31.700 -0.031 0.000 0.881 164 L N 2.740 123.917 121.223 -0.078 0.000 2.333 164 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 164 L C -0.548 176.262 176.870 -0.101 0.000 1.004 164 L CA 0.050 54.829 54.840 -0.101 0.000 0.820 164 L CB 1.515 43.482 42.059 -0.153 0.000 1.247 164 L HN 0.216 nan 8.230 nan 0.000 0.416 165 S N 5.126 120.772 115.700 -0.091 0.000 2.568 165 S HA 0.769 5.239 4.470 -0.000 0.000 0.302 165 S C -0.640 173.864 174.600 -0.161 0.000 1.082 165 S CA -0.474 57.669 58.200 -0.094 0.000 1.009 165 S CB 1.571 64.747 63.200 -0.040 0.000 1.069 165 S HN 0.519 nan 8.310 nan 0.000 0.500 166 I N 1.352 121.797 120.570 -0.208 0.000 2.545 166 I HA 0.701 4.870 4.170 -0.000 0.000 0.292 166 I C 0.388 176.222 176.117 -0.472 0.000 1.040 166 I CA -0.381 60.716 61.300 -0.339 0.000 1.068 166 I CB 2.299 40.180 38.000 -0.199 0.000 1.251 166 I HN 0.767 nan 8.210 nan 0.000 0.424 167 G N 3.174 111.384 108.800 -0.983 0.000 2.766 167 G HA2 0.649 4.609 3.960 -0.000 0.000 0.288 167 G HA3 0.649 4.609 3.960 -0.000 0.000 0.288 167 G C -2.114 172.379 174.900 -0.678 0.000 1.408 167 G CA -0.511 44.031 45.100 -0.930 0.000 0.852 167 G HN 0.653 nan 8.290 nan 0.000 0.487 168 C N 0.542 119.809 119.300 -0.056 0.000 2.701 168 C HA 0.653 5.113 4.460 -0.000 0.000 0.336 168 C C -0.708 174.537 174.990 0.426 0.000 1.123 168 C CA -0.559 58.618 59.018 0.264 0.000 1.326 168 C CB 1.321 29.237 27.740 0.293 0.000 1.833 168 C HN 0.864 nan 8.230 nan 0.000 0.473 169 D N 2.047 122.742 120.400 0.491 0.000 2.501 169 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 169 D C 0.434 176.899 176.300 0.276 0.000 1.202 169 D CA -0.108 54.104 54.000 0.355 0.000 0.829 169 D CB -0.514 40.472 40.800 0.310 0.000 1.023 169 D HN 0.727 nan 8.370 nan 0.000 0.499 170 H N 1.711 120.922 119.070 0.235 0.000 3.034 170 H HA 0.027 4.583 4.556 -0.000 0.000 0.324 170 H C -1.559 173.851 175.328 0.137 0.000 1.015 170 H CA -0.530 55.630 56.048 0.187 0.000 1.429 170 H CB 1.507 31.397 29.762 0.214 0.000 1.429 170 H HN -0.103 nan 8.280 nan 0.000 0.585 171 P HA -0.110 nan 4.420 nan 0.000 0.218 171 P C 0.676 177.919 177.300 -0.095 0.000 1.149 171 P CA 1.301 64.324 63.100 -0.129 0.000 0.817 171 P CB 0.195 31.713 31.700 -0.304 0.000 0.785 172 H N -3.878 115.459 119.070 0.446 0.000 2.526 172 H HA 0.183 4.739 4.556 -0.000 0.000 0.274 172 H C -0.154 175.400 175.328 0.377 0.000 0.999 172 H CA 0.395 56.660 56.048 0.361 0.000 1.157 172 H CB 0.131 30.083 29.762 0.316 0.000 1.407 172 H HN 0.202 nan 8.280 nan 0.000 0.568 173 Y N 1.472 121.960 120.300 0.313 0.000 2.721 173 Y HA 0.204 4.754 4.550 0.000 0.000 0.284 173 Y C -2.683 173.323 175.900 0.176 0.000 0.976 173 Y CA -2.059 56.157 58.100 0.194 0.000 1.142 173 Y CB 1.046 39.578 38.460 0.119 0.000 1.168 173 Y HN -0.043 nan 8.280 nan 0.000 0.615 174 P HA 0.197 nan 4.420 nan 0.000 0.276 174 P C -0.555 176.744 177.300 -0.000 0.000 1.264 174 P CA 0.459 63.609 63.100 0.083 0.000 0.769 174 P CB 1.066 32.795 31.700 0.048 0.000 0.840 175 I N 3.299 123.909 120.570 0.067 0.000 2.439 175 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 175 I C 0.759 176.911 176.117 0.059 0.000 1.021 175 I CA -0.868 60.443 61.300 0.017 0.000 1.091 175 I CB 1.392 39.406 38.000 0.024 0.000 1.242 175 I HN 0.262 nan 8.210 nan 0.000 0.439 176 Q N 3.426 123.254 119.800 0.046 0.000 2.330 176 Q HA 0.224 4.564 4.340 -0.000 0.000 0.279 176 Q C 0.352 176.375 176.000 0.038 0.000 1.024 176 Q CA -0.094 55.753 55.803 0.073 0.000 0.900 176 Q CB 1.297 30.062 28.738 0.045 0.000 1.221 176 Q HN 0.722 nan 8.270 nan 0.000 0.396 177 A N 2.143 125.014 122.820 0.085 0.000 2.566 177 A HA 0.350 4.670 4.320 -0.000 0.000 0.245 177 A C -0.167 177.410 177.584 -0.012 0.000 1.056 177 A CA 0.648 52.685 52.037 0.000 0.000 0.757 177 A CB -0.014 19.078 19.000 0.154 0.000 0.979 177 A HN 0.685 nan 8.150 nan 0.000 0.508 178 A N 3.186 125.973 122.820 -0.056 0.000 2.435 178 A HA 0.718 5.037 4.320 -0.000 0.000 0.304 178 A C 0.046 177.598 177.584 -0.054 0.000 1.064 178 A CA -0.849 51.164 52.037 -0.040 0.000 0.727 178 A CB 0.853 19.831 19.000 -0.037 0.000 1.284 178 A HN 0.860 nan 8.150 nan 0.000 0.415 179 R N 0.763 121.238 120.500 -0.041 0.000 2.537 179 R HA 0.336 4.676 4.340 -0.000 0.000 0.280 179 R C 0.330 176.596 176.300 -0.056 0.000 1.058 179 R CA 0.166 56.237 56.100 -0.049 0.000 1.057 179 R CB 0.049 30.326 30.300 -0.038 0.000 0.973 179 R HN 0.731 nan 8.270 nan 0.000 0.438 180 I N -0.301 120.225 120.570 -0.073 0.000 2.713 180 I HA 0.277 4.447 4.170 -0.000 0.000 0.300 180 I C 0.038 176.113 176.117 -0.069 0.000 1.009 180 I CA -0.770 60.486 61.300 -0.072 0.000 1.305 180 I CB 1.148 39.091 38.000 -0.095 0.000 1.430 180 I HN 0.464 nan 8.210 nan 0.000 0.546 181 D N 5.790 126.154 120.400 -0.059 0.000 2.586 181 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 181 D C -1.761 174.498 176.300 -0.069 0.000 1.132 181 D CA -1.272 52.694 54.000 -0.055 0.000 0.860 181 D CB 1.321 42.092 40.800 -0.049 0.000 1.159 181 D HN 0.368 nan 8.370 nan 0.000 0.490 182 P HA -0.101 nan 4.420 nan 0.000 0.218 182 P C 0.847 178.106 177.300 -0.068 0.000 1.149 182 P CA 0.916 63.977 63.100 -0.064 0.000 0.817 182 P CB 0.234 31.904 31.700 -0.049 0.000 0.785 183 D N -0.982 119.381 120.400 -0.062 0.000 2.144 183 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 183 D C 1.697 177.946 176.300 -0.084 0.000 0.984 183 D CA 0.903 54.865 54.000 -0.064 0.000 0.834 183 D CB -0.315 40.453 40.800 -0.055 0.000 0.955 183 D HN -0.129 nan 8.370 nan 0.000 0.465 184 V N 0.572 120.429 119.914 -0.094 0.000 2.323 184 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 184 V C 2.555 178.547 176.094 -0.170 0.000 1.041 184 V CA 1.613 63.840 62.300 -0.123 0.000 1.025 184 V CB -0.901 30.858 31.823 -0.106 0.000 0.656 184 V HN 0.323 nan 8.190 nan 0.000 0.451 185 A N 0.145 122.865 122.820 -0.166 0.000 1.978 185 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 185 A C 2.401 179.898 177.584 -0.145 0.000 1.170 185 A CA 2.149 54.074 52.037 -0.187 0.000 0.636 185 A CB -0.721 18.189 19.000 -0.150 0.000 0.810 185 A HN 0.578 nan 8.150 nan 0.000 0.448 186 A N -0.883 121.873 122.820 -0.107 0.000 1.902 186 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 186 A C 2.473 180.011 177.584 -0.077 0.000 1.181 186 A CA 2.091 54.081 52.037 -0.079 0.000 0.623 186 A CB -0.914 18.050 19.000 -0.060 0.000 0.818 186 A HN 0.579 nan 8.150 nan 0.000 0.443 187 S N -0.832 114.814 115.700 -0.091 0.000 2.368 187 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 187 S C 1.849 176.401 174.600 -0.081 0.000 1.030 187 S CA 1.496 59.650 58.200 -0.077 0.000 0.999 187 S CB -0.389 62.751 63.200 -0.100 0.000 0.844 187 S HN 0.289 nan 8.310 nan 0.000 0.459 188 L N 1.892 123.027 121.223 -0.147 0.000 2.056 188 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 188 L C 2.837 179.642 176.870 -0.109 0.000 1.078 188 L CA 1.712 56.445 54.840 -0.178 0.000 0.749 188 L CB -1.517 40.311 42.059 -0.386 0.000 0.901 188 L HN 0.384 nan 8.230 nan 0.000 0.433 189 A N -0.320 122.439 122.820 -0.100 0.000 1.948 189 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 189 A C 2.376 179.939 177.584 -0.033 0.000 1.177 189 A CA 1.785 53.784 52.037 -0.063 0.000 0.636 189 A CB -1.315 17.650 19.000 -0.059 0.000 0.815 189 A HN 0.451 nan 8.150 nan 0.000 0.449 190 G N -0.790 107.994 108.800 -0.027 0.000 2.509 190 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 190 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 190 G C 0.873 175.777 174.900 0.007 0.000 1.124 190 G CA 0.996 46.092 45.100 -0.006 0.000 0.776 190 G HN 0.473 nan 8.290 nan 0.000 0.547 191 D N 0.073 120.479 120.400 0.009 0.000 2.312 191 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 191 D C 1.057 177.373 176.300 0.027 0.000 0.964 191 D CA 0.327 54.344 54.000 0.028 0.000 0.877 191 D CB 0.215 41.041 40.800 0.043 0.000 0.924 191 D HN 0.256 nan 8.370 nan 0.000 0.515 192 L N 1.179 122.411 121.223 0.016 0.000 2.334 192 L HA 0.289 4.628 4.340 -0.000 0.000 0.275 192 L C 0.331 177.210 176.870 0.015 0.000 1.036 192 L CA -1.011 53.841 54.840 0.019 0.000 0.807 192 L CB 1.474 43.540 42.059 0.012 0.000 1.231 192 L HN -0.129 nan 8.230 nan 0.000 0.438 193 D N 0.000 120.411 120.400 0.018 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 54.009 54.000 0.015 0.000 0.868 193 D CB 0.000 40.811 40.800 0.018 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683