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 2z9d_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGALRP SDAPLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1 S CB 0.000 63.259 63.200 0.099 0.000 0.593 2 K N 1.145 121.557 120.400 0.020 0.000 2.426 2 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 2 K C -1.556 175.085 176.600 0.068 0.000 0.936 2 K CA -0.684 55.609 56.287 0.009 0.000 0.801 2 K CB 2.196 34.575 32.500 -0.201 0.000 1.139 2 K HN 0.321 nan 8.250 nan 0.000 0.424 3 V N 3.914 123.868 119.914 0.065 0.000 2.417 3 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 3 V C -0.763 175.306 176.094 -0.043 0.000 1.024 3 V CA -0.951 61.282 62.300 -0.111 0.000 0.861 3 V CB 1.383 32.958 31.823 -0.413 0.000 0.985 3 V HN 0.558 nan 8.190 nan 0.000 0.436 4 L N 6.549 127.656 121.223 -0.193 0.000 2.296 4 L HA 0.732 5.072 4.340 -0.000 0.000 0.286 4 L C -0.563 176.127 176.870 -0.300 0.000 1.023 4 L CA 0.078 54.688 54.840 -0.383 0.000 0.812 4 L CB 1.752 43.481 42.059 -0.550 0.000 1.223 4 L HN 0.450 nan 8.230 nan 0.000 0.421 5 V N 6.606 126.359 119.914 -0.269 0.000 2.409 5 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 5 V C -0.305 175.641 176.094 -0.247 0.000 1.020 5 V CA -0.511 61.638 62.300 -0.252 0.000 0.848 5 V CB 1.579 33.291 31.823 -0.184 0.000 0.990 5 V HN 0.583 nan 8.190 nan 0.000 0.430 6 L N 5.538 126.595 121.223 -0.277 0.000 2.294 6 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 6 L C -0.006 176.710 176.870 -0.257 0.000 1.015 6 L CA -0.460 54.188 54.840 -0.320 0.000 0.831 6 L CB 1.326 43.111 42.059 -0.457 0.000 1.217 6 L HN 0.531 nan 8.230 nan 0.000 0.420 7 K N 1.331 121.607 120.400 -0.206 0.000 2.156 7 K HA 0.374 4.693 4.320 -0.000 0.000 0.271 7 K C 0.516 177.026 176.600 -0.150 0.000 0.995 7 K CA -0.267 55.929 56.287 -0.151 0.000 0.890 7 K CB 1.690 34.129 32.500 -0.102 0.000 1.073 7 K HN 0.627 nan 8.250 nan 0.000 0.454 8 S N -0.296 115.328 115.700 -0.128 0.000 2.787 8 S HA 0.027 4.497 4.470 -0.000 0.000 0.255 8 S C 0.397 174.978 174.600 -0.031 0.000 1.051 8 S CA -0.564 57.568 58.200 -0.113 0.000 1.124 8 S CB 0.518 63.611 63.200 -0.177 0.000 1.104 8 S HN 0.392 nan 8.310 nan 0.000 0.623 9 S N 1.927 117.628 115.700 0.002 0.000 2.576 9 S HA 0.391 4.861 4.470 -0.000 0.000 0.276 9 S C 1.084 175.764 174.600 0.134 0.000 1.339 9 S CA -0.570 57.703 58.200 0.121 0.000 1.039 9 S CB 0.116 63.377 63.200 0.103 0.000 0.902 9 S HN 0.597 nan 8.310 nan 0.000 0.516 10 I N 2.208 122.898 120.570 0.200 0.000 3.861 10 I HA 0.292 4.462 4.170 -0.000 0.000 0.329 10 I C 0.227 176.374 176.117 0.050 0.000 1.321 10 I CA 0.290 61.632 61.300 0.070 0.000 1.126 10 I CB -0.195 37.798 38.000 -0.012 0.000 1.018 10 I HN 0.470 nan 8.210 nan 0.000 0.407 11 L N 1.482 122.761 121.223 0.094 0.000 2.769 11 L HA 0.580 4.920 4.340 -0.000 0.000 0.240 11 L C 1.458 178.387 176.870 0.098 0.000 1.163 11 L CA 0.155 55.064 54.840 0.116 0.000 0.962 11 L CB -0.346 41.805 42.059 0.153 0.000 1.258 11 L HN 0.473 nan 8.230 nan 0.000 0.513 12 A N 1.127 123.967 122.820 0.034 0.000 5.584 12 A HA -0.322 3.998 4.320 -0.000 0.000 0.303 12 A C 1.633 179.172 177.584 -0.074 0.000 1.923 12 A CA 1.105 53.122 52.037 -0.033 0.000 0.717 12 A CB -1.841 17.119 19.000 -0.067 0.000 1.281 12 A HN 0.464 nan 8.150 nan 0.000 0.379 13 G N -3.028 105.654 108.800 -0.195 0.000 2.479 13 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.220 13 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.220 13 G C 1.010 175.793 174.900 -0.194 0.000 1.115 13 G CA 1.939 46.901 45.100 -0.230 0.000 0.757 13 G HN 0.768 nan 8.290 nan 0.000 0.560 14 Y N 0.923 121.234 120.300 0.018 0.000 2.544 14 Y HA 0.242 4.792 4.550 -0.000 0.000 0.286 14 Y C 1.967 177.885 175.900 0.030 0.000 1.141 14 Y CA -0.533 57.580 58.100 0.021 0.000 1.299 14 Y CB -0.390 38.080 38.460 0.016 0.000 1.030 14 Y HN 0.107 nan 8.280 nan 0.000 0.543 15 S N 1.276 117.062 115.700 0.142 0.000 2.546 15 S HA -0.073 4.397 4.470 -0.000 0.000 0.290 15 S C 1.349 176.003 174.600 0.091 0.000 1.262 15 S CA -0.440 57.827 58.200 0.111 0.000 1.083 15 S CB 0.550 63.794 63.200 0.073 0.000 0.859 15 S HN 0.341 nan 8.310 nan 0.000 0.495 16 Q N 3.597 123.451 119.800 0.090 0.000 2.079 16 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 16 Q C 2.523 178.556 176.000 0.054 0.000 0.974 16 Q CA 1.890 57.736 55.803 0.072 0.000 0.840 16 Q CB -0.897 27.885 28.738 0.072 0.000 0.898 16 Q HN 0.996 nan 8.270 nan 0.000 0.430 17 S N 1.057 116.780 115.700 0.039 0.000 2.402 17 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 17 S C 1.611 176.219 174.600 0.013 0.000 1.021 17 S CA 1.121 59.329 58.200 0.013 0.000 0.974 17 S CB -0.178 63.007 63.200 -0.026 0.000 0.800 17 S HN 0.236 nan 8.310 nan 0.000 0.484 18 N N 1.914 120.626 118.700 0.019 0.000 2.142 18 N HA -0.014 4.725 4.740 -0.000 0.000 0.186 18 N C 1.979 177.516 175.510 0.044 0.000 1.023 18 N CA 1.374 54.434 53.050 0.016 0.000 0.852 18 N CB -0.549 37.943 38.487 0.009 0.000 0.998 18 N HN 0.629 nan 8.380 nan 0.000 0.424 19 Q N 0.356 120.190 119.800 0.057 0.000 2.050 19 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 19 Q C 2.115 178.187 176.000 0.119 0.000 0.980 19 Q CA 0.965 56.816 55.803 0.079 0.000 0.840 19 Q CB -0.157 28.623 28.738 0.070 0.000 0.898 19 Q HN 0.333 nan 8.270 nan 0.000 0.424 20 L N -0.012 121.275 121.223 0.107 0.000 2.141 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 20 L C 2.415 179.415 176.870 0.218 0.000 1.094 20 L CA 0.774 55.709 54.840 0.157 0.000 0.763 20 L CB -0.259 41.864 42.059 0.107 0.000 0.908 20 L HN 0.130 nan 8.230 nan 0.000 0.437 21 S N -0.402 115.374 115.700 0.126 0.000 2.368 21 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 21 S C 1.513 176.213 174.600 0.168 0.000 1.029 21 S CA 1.285 59.545 58.200 0.100 0.000 0.988 21 S CB -0.250 62.947 63.200 -0.005 0.000 0.838 21 S HN 0.439 nan 8.310 nan 0.000 0.462 22 D N 0.216 120.701 120.400 0.142 0.000 2.117 22 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 22 D C 1.599 178.004 176.300 0.175 0.000 0.987 22 D CA 0.951 55.032 54.000 0.134 0.000 0.829 22 D CB -0.400 40.461 40.800 0.101 0.000 0.961 22 D HN 0.479 nan 8.370 nan 0.000 0.460 23 Y N 0.397 120.765 120.300 0.112 0.000 2.145 23 Y HA -0.246 4.303 4.550 -0.000 0.000 0.286 23 Y C 2.199 178.185 175.900 0.144 0.000 1.145 23 Y CA 1.379 59.543 58.100 0.107 0.000 1.148 23 Y CB -0.616 37.901 38.460 0.094 0.000 0.981 23 Y HN -0.065 nan 8.280 nan 0.000 0.507 24 F N -0.199 119.820 119.950 0.115 0.000 2.065 24 F HA -0.325 4.201 4.527 -0.000 0.000 0.298 24 F C 2.210 178.040 175.800 0.051 0.000 1.112 24 F CA 2.279 60.320 58.000 0.069 0.000 1.212 24 F CB -0.749 38.304 39.000 0.089 0.000 0.975 24 F HN -0.069 nan 8.300 nan 0.000 0.476 25 V N 0.482 120.582 119.914 0.310 0.000 2.255 25 V HA -0.344 3.775 4.120 -0.000 0.000 0.247 25 V C 2.213 178.356 176.094 0.081 0.000 1.051 25 V CA 2.418 64.848 62.300 0.218 0.000 1.018 25 V CB -0.819 31.098 31.823 0.157 0.000 0.641 25 V HN 0.374 nan 8.190 nan 0.000 0.445 26 E N -0.465 119.725 120.200 -0.016 0.000 2.086 26 E HA -0.292 4.057 4.350 -0.000 0.000 0.200 26 E C 2.398 178.893 176.600 -0.175 0.000 1.012 26 E CA 1.623 57.968 56.400 -0.093 0.000 0.812 26 E CB -0.203 29.417 29.700 -0.133 0.000 0.743 26 E HN 0.548 nan 8.360 nan 0.000 0.453 27 Q N -0.325 119.276 119.800 -0.332 0.000 2.079 27 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 27 Q C 1.904 177.761 176.000 -0.238 0.000 0.974 27 Q CA 0.917 56.505 55.803 -0.359 0.000 0.840 27 Q CB -0.475 27.953 28.738 -0.516 0.000 0.898 27 Q HN 0.520 nan 8.270 nan 0.000 0.430 28 W N 2.012 123.109 121.300 -0.338 0.000 2.335 28 W HA -0.170 4.490 4.660 -0.000 0.000 0.311 28 W C 1.839 178.325 176.519 -0.054 0.000 1.213 28 W CA 1.309 58.551 57.345 -0.171 0.000 1.274 28 W CB -0.050 29.318 29.460 -0.154 0.000 1.148 28 W HN 0.184 nan 8.180 nan 0.000 0.498 29 R N -0.014 120.554 120.500 0.115 0.000 2.120 29 R HA -0.182 4.157 4.340 -0.000 0.000 0.234 29 R C 2.126 178.391 176.300 -0.058 0.000 1.123 29 R CA 1.595 57.732 56.100 0.062 0.000 0.975 29 R CB -0.608 29.729 30.300 0.062 0.000 0.866 29 R HN 0.318 nan 8.270 nan 0.000 0.446 30 E N 0.737 120.864 120.200 -0.122 0.000 2.072 30 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 30 E C 1.352 177.802 176.600 -0.251 0.000 0.982 30 E CA 0.952 57.256 56.400 -0.160 0.000 0.803 30 E CB 0.326 29.930 29.700 -0.160 0.000 0.755 30 E HN 0.050 nan 8.360 nan 0.000 0.453 31 K N -0.343 119.820 120.400 -0.396 0.000 2.314 31 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 31 K C 0.155 176.226 176.600 -0.883 0.000 1.045 31 K CA 0.699 56.605 56.287 -0.635 0.000 0.988 31 K CB 0.169 32.207 32.500 -0.769 0.000 0.783 31 K HN 0.275 nan 8.250 nan 0.000 0.484 32 H N -0.289 118.525 119.070 -0.427 0.000 2.712 32 H HA 0.093 4.649 4.556 -0.000 0.000 0.226 32 H C 0.742 175.983 175.328 -0.146 0.000 1.422 32 H CA -0.133 55.694 56.048 -0.369 0.000 1.270 32 H CB 0.698 30.029 29.762 -0.719 0.000 1.891 32 H HN 0.042 nan 8.280 nan 0.000 0.518 33 S N -0.374 115.308 115.700 -0.031 0.000 2.474 33 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 33 S C 2.104 176.736 174.600 0.052 0.000 0.997 33 S CA 0.742 58.948 58.200 0.010 0.000 0.949 33 S CB 0.167 63.352 63.200 -0.024 0.000 0.766 33 S HN 0.499 nan 8.310 nan 0.000 0.517 34 A N 1.038 123.895 122.820 0.062 0.000 2.123 34 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 34 A C 0.422 178.067 177.584 0.102 0.000 1.152 34 A CA 0.165 52.242 52.037 0.067 0.000 0.728 34 A CB -0.308 18.722 19.000 0.051 0.000 0.814 34 A HN 0.444 nan 8.150 nan 0.000 0.464 35 D N 1.566 122.068 120.400 0.169 0.000 2.389 35 D HA 0.255 4.894 4.640 -0.000 0.000 0.247 35 D C -0.090 176.314 176.300 0.174 0.000 1.128 35 D CA 0.201 54.331 54.000 0.217 0.000 0.884 35 D CB 0.517 41.580 40.800 0.438 0.000 1.194 35 D HN 0.400 nan 8.370 nan 0.000 0.441 36 E N 1.318 121.589 120.200 0.118 0.000 2.344 36 E HA 0.271 4.621 4.350 -0.000 0.000 0.270 36 E C -0.111 176.557 176.600 0.113 0.000 1.021 36 E CA -0.010 56.447 56.400 0.095 0.000 0.887 36 E CB 0.993 30.725 29.700 0.053 0.000 0.997 36 E HN 0.327 nan 8.360 nan 0.000 0.429 37 I N 2.411 123.042 120.570 0.103 0.000 2.436 37 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 37 I C -0.311 175.842 176.117 0.060 0.000 1.010 37 I CA -0.596 60.748 61.300 0.073 0.000 1.098 37 I CB 2.031 40.072 38.000 0.068 0.000 1.266 37 I HN 0.341 nan 8.210 nan 0.000 0.434 38 T N 5.455 120.024 114.554 0.025 0.000 2.807 38 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 38 T C -0.324 174.311 174.700 -0.107 0.000 0.993 38 T CA -0.502 61.581 62.100 -0.028 0.000 0.970 38 T CB 2.011 70.848 68.868 -0.051 0.000 0.950 38 T HN 0.199 nan 8.240 nan 0.000 0.441 39 V N 3.847 123.715 119.914 -0.077 0.000 2.409 39 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 39 V C 0.136 176.171 176.094 -0.098 0.000 1.020 39 V CA -0.947 61.296 62.300 -0.096 0.000 0.848 39 V CB 1.426 33.212 31.823 -0.061 0.000 0.990 39 V HN 0.727 nan 8.190 nan 0.000 0.430 40 R N 2.927 123.345 120.500 -0.136 0.000 2.310 40 R HA 0.370 4.710 4.340 -0.000 0.000 0.324 40 R C -1.035 175.183 176.300 -0.137 0.000 0.955 40 R CA -0.531 55.495 56.100 -0.124 0.000 0.830 40 R CB 1.048 31.263 30.300 -0.142 0.000 1.154 40 R HN 0.757 nan 8.270 nan 0.000 0.458 41 D N 5.700 126.042 120.400 -0.095 0.000 2.428 41 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 41 D C 0.949 177.201 176.300 -0.081 0.000 1.123 41 D CA -0.276 53.671 54.000 -0.088 0.000 0.869 41 D CB 1.064 41.828 40.800 -0.060 0.000 1.032 41 D HN 0.631 nan 8.370 nan 0.000 0.506 42 L N 2.623 123.781 121.223 -0.108 0.000 2.465 42 L HA 0.024 4.363 4.340 -0.000 0.000 0.224 42 L C 2.070 178.910 176.870 -0.050 0.000 1.145 42 L CA 0.461 55.248 54.840 -0.088 0.000 0.834 42 L CB -0.104 41.870 42.059 -0.143 0.000 0.944 42 L HN 0.376 nan 8.230 nan 0.000 0.451 43 A N -0.005 122.789 122.820 -0.042 0.000 1.901 43 A HA 0.167 4.487 4.320 -0.000 0.000 0.210 43 A C 2.504 180.077 177.584 -0.018 0.000 1.208 43 A CA 0.940 52.965 52.037 -0.020 0.000 0.644 43 A CB -0.402 18.594 19.000 -0.006 0.000 0.863 43 A HN 0.271 nan 8.150 nan 0.000 0.454 44 A N 0.082 122.888 122.820 -0.024 0.000 1.969 44 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 44 A C 0.775 178.349 177.584 -0.016 0.000 1.169 44 A CA 1.302 53.328 52.037 -0.020 0.000 0.635 44 A CB -0.456 18.530 19.000 -0.024 0.000 0.810 44 A HN 0.608 nan 8.150 nan 0.000 0.445 45 N N 0.524 119.214 118.700 -0.018 0.000 2.904 45 N HA 0.318 5.057 4.740 -0.000 0.000 0.257 45 N C -3.077 172.431 175.510 -0.004 0.000 1.363 45 N CA -1.196 51.849 53.050 -0.009 0.000 0.856 45 N CB 1.467 39.948 38.487 -0.010 0.000 1.166 45 N HN 0.227 nan 8.380 nan 0.000 0.499 46 P HA 0.177 nan 4.420 nan 0.000 0.275 46 P C -0.353 176.956 177.300 0.015 0.000 1.228 46 P CA -0.285 62.817 63.100 0.003 0.000 0.786 46 P CB 1.149 32.849 31.700 0.001 0.000 0.927 47 I N 4.147 124.732 120.570 0.025 0.000 2.428 47 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 47 I C -1.620 174.512 176.117 0.025 0.000 1.019 47 I CA -2.928 58.394 61.300 0.037 0.000 1.351 47 I CB -0.135 37.904 38.000 0.065 0.000 1.412 47 I HN 0.256 nan 8.210 nan 0.000 0.513 48 P HA 0.105 nan 4.420 nan 0.000 0.272 48 P C -0.348 176.964 177.300 0.020 0.000 1.230 48 P CA -0.283 62.828 63.100 0.018 0.000 0.788 48 P CB 0.740 32.451 31.700 0.018 0.000 0.949 49 V N 2.841 122.765 119.914 0.017 0.000 2.655 49 V HA -0.092 4.028 4.120 -0.000 0.000 0.300 49 V C 1.083 177.190 176.094 0.023 0.000 1.044 49 V CA -0.117 62.194 62.300 0.018 0.000 1.095 49 V CB 0.248 32.079 31.823 0.014 0.000 0.952 49 V HN 0.410 nan 8.190 nan 0.000 0.485 50 L N 6.944 128.184 121.223 0.029 0.000 2.485 50 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 50 L C 0.118 177.006 176.870 0.030 0.000 1.124 50 L CA 0.310 55.171 54.840 0.035 0.000 0.888 50 L CB -0.218 41.870 42.059 0.048 0.000 1.217 50 L HN 0.889 nan 8.230 nan 0.000 0.464 51 D N 2.397 122.812 120.400 0.026 0.000 2.650 51 D HA 0.391 5.031 4.640 -0.000 0.000 0.255 51 D C 1.053 177.368 176.300 0.024 0.000 1.135 51 D CA -0.164 53.849 54.000 0.022 0.000 1.099 51 D CB 0.357 41.168 40.800 0.017 0.000 1.273 51 D HN 0.325 nan 8.370 nan 0.000 0.628 52 G N -0.613 108.199 108.800 0.020 0.000 2.440 52 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 52 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 52 G C 1.228 176.140 174.900 0.020 0.000 1.154 52 G CA 1.237 46.349 45.100 0.020 0.000 0.767 52 G HN 0.682 nan 8.290 nan 0.000 0.552 53 E N -0.095 120.116 120.200 0.018 0.000 2.051 53 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 53 E C 2.539 179.151 176.600 0.020 0.000 0.991 53 E CA 0.655 57.065 56.400 0.017 0.000 0.799 53 E CB -0.200 29.508 29.700 0.014 0.000 0.748 53 E HN 0.439 nan 8.360 nan 0.000 0.449 54 L N 0.283 121.520 121.223 0.023 0.000 2.156 54 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 54 L C 2.585 179.474 176.870 0.032 0.000 1.095 54 L CA 0.421 55.277 54.840 0.026 0.000 0.770 54 L CB -0.346 41.730 42.059 0.027 0.000 0.914 54 L HN 0.166 nan 8.230 nan 0.000 0.439 55 V N 0.644 120.580 119.914 0.036 0.000 2.594 55 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 55 V C 2.273 178.391 176.094 0.039 0.000 1.069 55 V CA 1.882 64.209 62.300 0.045 0.000 1.082 55 V CB -0.355 31.497 31.823 0.048 0.000 0.680 55 V HN 0.510 nan 8.190 nan 0.000 0.469 56 G N -1.211 107.607 108.800 0.030 0.000 2.534 56 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 56 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 56 G C 1.553 176.466 174.900 0.023 0.000 1.128 56 G CA 0.790 45.905 45.100 0.025 0.000 0.784 56 G HN 0.681 nan 8.290 nan 0.000 0.542 57 A N 0.160 122.995 122.820 0.024 0.000 1.984 57 A HA 0.357 4.677 4.320 -0.000 0.000 0.214 57 A C 2.241 179.838 177.584 0.022 0.000 1.173 57 A CA 0.425 52.474 52.037 0.020 0.000 0.673 57 A CB -0.096 18.916 19.000 0.019 0.000 0.830 57 A HN 0.309 nan 8.150 nan 0.000 0.453 58 L N -1.453 119.789 121.223 0.032 0.000 2.249 58 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 58 L C 0.863 177.758 176.870 0.040 0.000 1.090 58 L CA 0.560 55.423 54.840 0.039 0.000 0.802 58 L CB -0.093 42.002 42.059 0.060 0.000 0.947 58 L HN 0.212 nan 8.230 nan 0.000 0.453 59 R N 1.020 121.546 120.500 0.043 0.000 2.724 59 R HA 0.270 4.610 4.340 -0.000 0.000 0.284 59 R C -2.340 173.977 176.300 0.029 0.000 1.481 59 R CA -1.445 54.680 56.100 0.042 0.000 1.652 59 R CB 0.573 30.909 30.300 0.060 0.000 1.175 59 R HN 0.049 nan 8.270 nan 0.000 0.613 60 P HA 0.185 nan 4.420 nan 0.000 0.274 60 P C -0.300 177.007 177.300 0.013 0.000 1.246 60 P CA -0.166 62.943 63.100 0.015 0.000 0.795 60 P CB 1.443 33.149 31.700 0.009 0.000 1.006 61 S N -0.739 114.967 115.700 0.011 0.000 2.801 61 S HA 0.252 4.722 4.470 -0.000 0.000 0.312 61 S C -0.215 174.389 174.600 0.007 0.000 1.112 61 S CA -0.641 57.564 58.200 0.009 0.000 0.943 61 S CB 0.538 63.744 63.200 0.010 0.000 1.269 61 S HN 0.429 nan 8.310 nan 0.000 0.558 62 D N 1.926 122.329 120.400 0.006 0.000 2.845 62 D HA 0.505 5.145 4.640 -0.000 0.000 0.235 62 D C -0.355 175.947 176.300 0.004 0.000 1.158 62 D CA 0.260 54.263 54.000 0.004 0.000 0.990 62 D CB -0.011 40.791 40.800 0.004 0.000 1.094 62 D HN 0.492 nan 8.370 nan 0.000 0.486 63 A N 1.500 124.323 122.820 0.005 0.000 2.608 63 A HA 0.568 4.888 4.320 -0.000 0.000 0.292 63 A C -2.650 174.937 177.584 0.005 0.000 1.066 63 A CA -1.205 50.834 52.037 0.005 0.000 0.676 63 A CB 0.805 19.808 19.000 0.005 0.000 1.277 63 A HN -0.020 nan 8.150 nan 0.000 0.413 64 P HA 0.399 nan 4.420 nan 0.000 0.267 64 P C -0.534 176.769 177.300 0.005 0.000 1.200 64 P CA -0.084 63.019 63.100 0.004 0.000 0.772 64 P CB 0.257 31.959 31.700 0.004 0.000 0.855 65 L N 1.318 122.545 121.223 0.006 0.000 2.436 65 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 65 L C 1.298 178.172 176.870 0.007 0.000 1.168 65 L CA -0.413 54.431 54.840 0.007 0.000 0.815 65 L CB 0.336 42.399 42.059 0.007 0.000 1.109 65 L HN 0.516 nan 8.230 nan 0.000 0.462 66 T N -1.345 113.214 114.554 0.008 0.000 2.882 66 T HA 0.202 4.551 4.350 -0.000 0.000 0.287 66 T C -1.846 172.858 174.700 0.007 0.000 1.014 66 T CA -1.654 60.451 62.100 0.007 0.000 1.049 66 T CB 1.243 70.115 68.868 0.008 0.000 1.001 66 T HN 0.342 nan 8.240 nan 0.000 0.525 67 P HA -0.219 nan 4.420 nan 0.000 0.219 67 P C 1.702 179.006 177.300 0.008 0.000 1.161 67 P CA 1.436 64.540 63.100 0.007 0.000 0.909 67 P CB 0.009 31.712 31.700 0.006 0.000 0.793 68 R N -0.269 120.236 120.500 0.008 0.000 2.073 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 68 R C 2.334 178.640 176.300 0.011 0.000 1.134 68 R CA 1.748 57.854 56.100 0.009 0.000 0.952 68 R CB -0.551 29.755 30.300 0.010 0.000 0.850 68 R HN 0.230 nan 8.270 nan 0.000 0.433 69 Q N -0.189 119.618 119.800 0.011 0.000 2.084 69 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 69 Q C 2.185 178.192 176.000 0.011 0.000 0.978 69 Q CA 1.883 57.693 55.803 0.012 0.000 0.844 69 Q CB -0.070 28.675 28.738 0.012 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.426 70 Q N 1.076 120.881 119.800 0.009 0.000 2.096 70 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 70 Q C 1.541 177.546 176.000 0.009 0.000 0.982 70 Q CA 1.749 57.557 55.803 0.008 0.000 0.850 70 Q CB 0.087 28.829 28.738 0.007 0.000 0.901 70 Q HN 0.363 nan 8.270 nan 0.000 0.422 71 E N -0.579 119.627 120.200 0.010 0.000 2.058 71 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 71 E C 1.893 178.500 176.600 0.013 0.000 0.997 71 E CA 1.056 57.462 56.400 0.011 0.000 0.801 71 E CB -0.262 29.444 29.700 0.011 0.000 0.746 71 E HN 0.491 nan 8.360 nan 0.000 0.450 72 A N 1.104 123.932 122.820 0.014 0.000 1.902 72 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 72 A C 2.163 179.756 177.584 0.015 0.000 1.181 72 A CA 0.985 53.032 52.037 0.016 0.000 0.623 72 A CB -0.552 18.459 19.000 0.018 0.000 0.818 72 A HN 0.221 nan 8.150 nan 0.000 0.443 73 L N -0.054 121.178 121.223 0.014 0.000 2.012 73 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 73 L C 2.683 179.559 176.870 0.010 0.000 1.073 73 L CA 2.323 57.170 54.840 0.011 0.000 0.748 73 L CB -0.808 41.256 42.059 0.009 0.000 0.891 73 L HN 0.356 nan 8.230 nan 0.000 0.431 74 A N -0.956 121.871 122.820 0.011 0.000 1.933 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 74 A C 2.228 179.821 177.584 0.015 0.000 1.175 74 A CA 1.835 53.879 52.037 0.011 0.000 0.628 74 A CB -0.949 18.058 19.000 0.011 0.000 0.814 74 A HN 0.493 nan 8.150 nan 0.000 0.444 75 L N -0.191 121.042 121.223 0.016 0.000 2.056 75 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 75 L C 2.583 179.463 176.870 0.018 0.000 1.078 75 L CA 2.594 57.446 54.840 0.021 0.000 0.749 75 L CB -0.801 41.272 42.059 0.023 0.000 0.901 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 S N -0.796 114.911 115.700 0.010 0.000 2.368 76 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 76 S C 1.761 176.361 174.600 0.001 0.000 1.030 76 S CA 1.611 59.811 58.200 -0.001 0.000 0.999 76 S CB -0.510 62.693 63.200 0.005 0.000 0.844 76 S HN 0.603 nan 8.310 nan 0.000 0.459 77 D N 1.006 121.409 120.400 0.006 0.000 2.117 77 D HA -0.108 4.531 4.640 -0.000 0.000 0.197 77 D C 1.980 178.290 176.300 0.017 0.000 0.987 77 D CA 1.266 55.270 54.000 0.007 0.000 0.829 77 D CB -0.574 40.230 40.800 0.006 0.000 0.961 77 D HN 0.693 nan 8.370 nan 0.000 0.460 78 E N 0.412 120.627 120.200 0.023 0.000 2.058 78 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 78 E C 2.308 178.940 176.600 0.053 0.000 0.997 78 E CA 0.725 57.147 56.400 0.037 0.000 0.801 78 E CB -0.097 29.625 29.700 0.037 0.000 0.746 78 E HN 0.225 nan 8.360 nan 0.000 0.450 79 L N 0.480 121.733 121.223 0.050 0.000 2.056 79 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 79 L C 2.590 179.497 176.870 0.062 0.000 1.078 79 L CA 0.846 55.733 54.840 0.079 0.000 0.749 79 L CB -0.346 41.723 42.059 0.017 0.000 0.901 79 L HN 0.233 nan 8.230 nan 0.000 0.433 80 I N 0.001 120.584 120.570 0.021 0.000 2.252 80 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 80 I C 2.823 178.968 176.117 0.047 0.000 1.102 80 I CA 1.099 62.414 61.300 0.025 0.000 1.385 80 I CB -0.452 37.550 38.000 0.004 0.000 1.064 80 I HN 0.180 nan 8.210 nan 0.000 0.414 81 A N 0.299 123.146 122.820 0.045 0.000 1.933 81 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 81 A C 2.324 179.960 177.584 0.087 0.000 1.175 81 A CA 2.013 54.079 52.037 0.049 0.000 0.628 81 A CB -0.631 18.392 19.000 0.038 0.000 0.814 81 A HN 0.532 nan 8.150 nan 0.000 0.444 82 E N -0.626 119.643 120.200 0.114 0.000 2.072 82 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 82 E C 1.914 178.655 176.600 0.234 0.000 0.985 82 E CA 1.245 57.755 56.400 0.183 0.000 0.801 82 E CB -0.197 29.577 29.700 0.123 0.000 0.750 82 E HN 0.427 nan 8.360 nan 0.000 0.452 83 L N 1.615 122.934 121.223 0.159 0.000 2.017 83 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 83 L C 2.019 178.969 176.870 0.133 0.000 1.073 83 L CA 1.921 56.851 54.840 0.151 0.000 0.745 83 L CB -0.302 41.850 42.059 0.156 0.000 0.894 83 L HN -0.021 nan 8.230 nan 0.000 0.432 84 K N -0.669 119.787 120.400 0.094 0.000 2.211 84 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 84 K C 1.911 178.538 176.600 0.046 0.000 1.050 84 K CA 1.005 57.324 56.287 0.053 0.000 0.945 84 K CB -0.261 32.255 32.500 0.025 0.000 0.732 84 K HN 0.465 nan 8.250 nan 0.000 0.451 85 A N 0.932 123.794 122.820 0.070 0.000 2.119 85 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 85 A C 0.118 177.599 177.584 -0.172 0.000 1.153 85 A CA 0.720 52.739 52.037 -0.029 0.000 0.692 85 A CB -0.271 18.705 19.000 -0.041 0.000 0.799 85 A HN 0.211 nan 8.150 nan 0.000 0.458 86 H N -0.973 118.091 119.070 -0.010 0.000 2.499 86 H HA 0.389 4.945 4.556 -0.000 0.000 0.340 86 H C 0.093 175.401 175.328 -0.034 0.000 1.148 86 H CA -0.557 55.475 56.048 -0.027 0.000 1.215 86 H CB 1.265 31.003 29.762 -0.041 0.000 1.529 86 H HN 0.141 nan 8.280 nan 0.000 0.510 87 D N 1.115 121.540 120.400 0.042 0.000 2.324 87 D HA 0.038 4.678 4.640 -0.000 0.000 0.212 87 D C -0.157 176.135 176.300 -0.013 0.000 0.984 87 D CA 0.736 54.741 54.000 0.008 0.000 0.885 87 D CB 0.918 41.719 40.800 0.003 0.000 0.996 87 D HN 0.089 nan 8.370 nan 0.000 0.505 88 V N 2.854 122.738 119.914 -0.050 0.000 2.444 88 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 88 V C -0.570 175.420 176.094 -0.173 0.000 1.022 88 V CA -0.665 61.552 62.300 -0.139 0.000 0.850 88 V CB 2.506 34.165 31.823 -0.273 0.000 0.992 88 V HN -0.022 nan 8.190 nan 0.000 0.426 89 I N 5.966 126.433 120.570 -0.172 0.000 2.382 89 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 89 I C -0.174 175.778 176.117 -0.275 0.000 1.007 89 I CA -0.661 60.529 61.300 -0.184 0.000 1.142 89 I CB 1.521 39.465 38.000 -0.093 0.000 1.289 89 I HN 0.211 nan 8.210 nan 0.000 0.453 90 V N 7.562 127.259 119.914 -0.361 0.000 2.370 90 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 90 V C 0.224 176.121 176.094 -0.329 0.000 1.023 90 V CA -0.445 61.580 62.300 -0.458 0.000 0.857 90 V CB 2.107 33.504 31.823 -0.709 0.000 0.985 90 V HN 0.446 nan 8.190 nan 0.000 0.443 91 I N 4.226 124.629 120.570 -0.277 0.000 2.411 91 I HA 0.579 4.749 4.170 -0.000 0.000 0.284 91 I C 0.354 176.359 176.117 -0.186 0.000 1.012 91 I CA -0.593 60.584 61.300 -0.206 0.000 1.119 91 I CB 1.792 39.725 38.000 -0.112 0.000 1.261 91 I HN 0.653 nan 8.210 nan 0.000 0.448 92 A N 5.431 128.142 122.820 -0.181 0.000 2.302 92 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 92 A C 0.292 177.794 177.584 -0.136 0.000 1.235 92 A CA -0.293 51.659 52.037 -0.141 0.000 0.876 92 A CB 0.343 19.271 19.000 -0.121 0.000 1.133 92 A HN 0.822 nan 8.150 nan 0.000 0.533 93 A N 5.625 128.378 122.820 -0.112 0.000 2.978 93 A HA 0.646 4.966 4.320 -0.000 0.000 0.341 93 A C -2.711 174.787 177.584 -0.143 0.000 1.105 93 A CA -1.477 50.496 52.037 -0.107 0.000 0.819 93 A CB 0.203 19.195 19.000 -0.013 0.000 1.080 93 A HN 0.596 nan 8.150 nan 0.000 0.476 94 P HA 0.078 nan 4.420 nan 0.000 0.269 94 P C -0.195 176.801 177.300 -0.506 0.000 1.209 94 P CA 0.021 62.907 63.100 -0.357 0.000 0.776 94 P CB 0.687 32.093 31.700 -0.490 0.000 0.876 95 M N 3.870 123.258 119.600 -0.352 0.000 2.084 95 M HA 0.291 4.771 4.480 -0.000 0.000 0.351 95 M C -1.480 174.676 176.300 -0.239 0.000 1.240 95 M CA -0.403 54.731 55.300 -0.275 0.000 1.083 95 M CB 0.161 32.675 32.600 -0.144 0.000 1.593 95 M HN 0.193 nan 8.290 nan 0.000 0.463 96 Y N 4.256 124.498 120.300 -0.095 0.000 2.326 96 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 96 Y C 0.215 176.029 175.900 -0.143 0.000 0.962 96 Y CA -1.374 56.657 58.100 -0.116 0.000 1.167 96 Y CB 0.853 39.269 38.460 -0.074 0.000 1.148 96 Y HN 0.827 nan 8.280 nan 0.000 0.463 97 N N 3.528 122.180 118.700 -0.080 0.000 2.725 97 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 97 N C -0.294 175.194 175.510 -0.035 0.000 1.031 97 N CA 1.261 54.231 53.050 -0.133 0.000 0.720 97 N CB -1.407 37.089 38.487 0.015 0.000 0.930 97 N HN 0.844 nan 8.380 nan 0.000 0.543 98 F N -3.936 115.987 119.950 -0.045 0.000 2.871 98 F HA -0.305 4.222 4.527 -0.000 0.000 0.326 98 F C 1.022 176.767 175.800 -0.092 0.000 0.675 98 F CA 1.056 58.996 58.000 -0.100 0.000 1.188 98 F CB -1.480 37.471 39.000 -0.082 0.000 1.567 98 F HN 0.379 nan 8.300 nan 0.000 0.325 99 N N 0.232 118.950 118.700 0.030 0.000 2.701 99 N HA 0.676 5.416 4.740 -0.000 0.000 0.290 99 N C 0.021 175.497 175.510 -0.057 0.000 1.338 99 N CA -0.351 52.681 53.050 -0.030 0.000 0.799 99 N CB 1.506 39.965 38.487 -0.046 0.000 1.491 99 N HN 0.130 nan 8.380 nan 0.000 0.540 100 I N -0.909 119.627 120.570 -0.058 0.000 3.269 100 I HA 0.318 4.487 4.170 -0.000 0.000 0.287 100 I C 0.883 176.952 176.117 -0.079 0.000 1.152 100 I CA -0.688 60.573 61.300 -0.064 0.000 1.263 100 I CB 0.394 38.426 38.000 0.053 0.000 1.439 100 I HN 0.444 nan 8.210 nan 0.000 0.637 101 S N 1.319 116.944 115.700 -0.124 0.000 2.592 101 S HA 0.159 4.629 4.470 -0.000 0.000 0.271 101 S C 0.919 175.522 174.600 0.005 0.000 1.326 101 S CA -0.219 57.999 58.200 0.030 0.000 1.024 101 S CB 1.105 64.345 63.200 0.067 0.000 0.921 101 S HN 0.741 nan 8.310 nan 0.000 0.527 102 T N 2.335 116.917 114.554 0.046 0.000 2.833 102 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 102 T C 1.726 176.415 174.700 -0.018 0.000 1.054 102 T CA 1.818 63.922 62.100 0.008 0.000 1.135 102 T CB -0.409 68.470 68.868 0.018 0.000 0.869 102 T HN 0.667 nan 8.240 nan 0.000 0.466 103 Q N 0.567 120.360 119.800 -0.013 0.000 2.096 103 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 103 Q C 2.184 178.124 176.000 -0.101 0.000 0.982 103 Q CA 0.953 56.734 55.803 -0.038 0.000 0.850 103 Q CB -0.605 28.118 28.738 -0.025 0.000 0.901 103 Q HN 0.344 nan 8.270 nan 0.000 0.422 104 L N 0.642 121.762 121.223 -0.172 0.000 2.044 104 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 104 L C 2.037 178.635 176.870 -0.454 0.000 1.075 104 L CA 1.864 56.485 54.840 -0.365 0.000 0.747 104 L CB -0.555 41.260 42.059 -0.407 0.000 0.903 104 L HN 0.115 nan 8.230 nan 0.000 0.435 105 K N -0.648 119.610 120.400 -0.237 0.000 2.063 105 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 105 K C 1.863 178.439 176.600 -0.041 0.000 1.048 105 K CA 1.728 57.957 56.287 -0.096 0.000 0.928 105 K CB -0.089 32.402 32.500 -0.016 0.000 0.713 105 K HN 0.377 nan 8.250 nan 0.000 0.442 106 N N 0.072 118.754 118.700 -0.030 0.000 2.166 106 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 106 N C 1.542 177.072 175.510 0.032 0.000 1.019 106 N CA 1.178 54.236 53.050 0.012 0.000 0.856 106 N CB -0.558 37.938 38.487 0.015 0.000 0.993 106 N HN 0.308 nan 8.380 nan 0.000 0.426 107 Y N 0.984 121.214 120.300 -0.117 0.000 2.070 107 Y HA -0.246 4.303 4.550 -0.000 0.000 0.280 107 Y C 1.949 177.878 175.900 0.049 0.000 1.148 107 Y CA 1.625 59.673 58.100 -0.088 0.000 1.125 107 Y CB -0.579 37.751 38.460 -0.217 0.000 0.975 107 Y HN -0.122 nan 8.280 nan 0.000 0.492 108 F N 0.884 120.806 119.950 -0.047 0.000 2.126 108 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 108 F C 2.281 178.030 175.800 -0.086 0.000 1.096 108 F CA 1.610 59.465 58.000 -0.240 0.000 1.255 108 F CB -1.222 37.340 39.000 -0.729 0.000 0.997 108 F HN 0.153 nan 8.300 nan 0.000 0.479 109 D N -0.220 120.260 120.400 0.133 0.000 2.218 109 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 109 D C 2.433 178.799 176.300 0.112 0.000 0.976 109 D CA 0.773 54.852 54.000 0.132 0.000 0.853 109 D CB -0.172 40.682 40.800 0.089 0.000 0.939 109 D HN 0.238 nan 8.370 nan 0.000 0.481 110 L N -0.105 121.144 121.223 0.043 0.000 2.375 110 L HA 0.021 4.361 4.340 -0.000 0.000 0.215 110 L C 2.030 178.901 176.870 0.002 0.000 1.108 110 L CA 0.256 55.104 54.840 0.013 0.000 0.830 110 L CB 0.260 42.303 42.059 -0.026 0.000 0.959 110 L HN -0.077 nan 8.230 nan 0.000 0.457 111 V N 0.188 120.092 119.914 -0.016 0.000 3.052 111 V HA 0.091 4.210 4.120 -0.000 0.000 0.254 111 V C 1.317 177.519 176.094 0.180 0.000 1.100 111 V CA 0.577 62.883 62.300 0.010 0.000 1.112 111 V CB -0.055 31.699 31.823 -0.114 0.000 0.738 111 V HN 0.320 nan 8.190 nan 0.000 0.469 112 A N 1.498 124.509 122.820 0.319 0.000 2.527 112 A HA 0.564 4.884 4.320 -0.000 0.000 0.313 112 A C 0.259 178.122 177.584 0.465 0.000 1.410 112 A CA -0.035 52.282 52.037 0.467 0.000 1.060 112 A CB -0.304 19.039 19.000 0.572 0.000 1.137 112 A HN 0.467 nan 8.150 nan 0.000 0.542 113 R N 2.041 122.710 120.500 0.282 0.000 2.514 113 R HA 0.510 4.850 4.340 -0.000 0.000 0.296 113 R C -0.116 175.851 176.300 -0.555 0.000 1.012 113 R CA -0.474 55.628 56.100 0.004 0.000 0.897 113 R CB 2.047 32.336 30.300 -0.018 0.000 1.184 113 R HN 0.810 nan 8.270 nan 0.000 0.440 114 A N 1.501 123.842 122.820 -0.798 0.000 2.567 114 A HA 0.341 4.661 4.320 -0.000 0.000 0.240 114 A C 1.371 178.655 177.584 -0.501 0.000 1.053 114 A CA 1.300 52.745 52.037 -0.986 0.000 0.755 114 A CB -0.352 18.434 19.000 -0.356 0.000 0.978 114 A HN 1.049 nan 8.150 nan 0.000 0.507 115 G N 0.757 109.280 108.800 -0.463 0.000 2.184 115 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 115 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 115 G C 0.664 175.433 174.900 -0.218 0.000 0.975 115 G CA 0.849 45.795 45.100 -0.256 0.000 0.642 115 G HN 1.417 nan 8.290 nan 0.000 0.536 116 V N -0.301 119.453 119.914 -0.266 0.000 3.029 116 V HA 0.211 4.331 4.120 -0.000 0.000 0.230 116 V C 2.305 178.312 176.094 -0.145 0.000 1.254 116 V CA 2.449 64.652 62.300 -0.163 0.000 1.276 116 V CB 0.415 32.168 31.823 -0.117 0.000 1.080 116 V HN 0.781 nan 8.190 nan 0.000 0.495 117 T N -1.454 112.998 114.554 -0.170 0.000 2.975 117 T HA 0.380 4.730 4.350 -0.000 0.000 0.257 117 T C -0.051 174.588 174.700 -0.101 0.000 1.003 117 T CA 0.038 62.083 62.100 -0.092 0.000 0.932 117 T CB 0.169 69.039 68.868 0.003 0.000 1.087 117 T HN 0.406 nan 8.240 nan 0.000 0.512 118 F N 0.543 120.330 119.950 -0.273 0.000 2.686 118 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 118 F C -1.370 174.246 175.800 -0.306 0.000 1.128 118 F CA -1.551 56.180 58.000 -0.448 0.000 0.946 118 F CB 1.391 39.859 39.000 -0.886 0.000 1.336 118 F HN 0.197 nan 8.300 nan 0.000 0.457 119 R N 0.990 121.376 120.500 -0.191 0.000 2.707 119 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 119 R C -2.432 173.835 176.300 -0.054 0.000 1.011 119 R CA -0.959 55.072 56.100 -0.114 0.000 0.893 119 R CB 1.680 31.907 30.300 -0.120 0.000 1.233 119 R HN 0.783 nan 8.270 nan 0.000 0.464 120 Y N 1.290 121.664 120.300 0.123 0.000 2.313 120 Y HA 0.300 4.849 4.550 -0.000 0.000 0.332 120 Y C 0.878 176.807 175.900 0.048 0.000 1.071 120 Y CA 0.483 58.648 58.100 0.108 0.000 1.169 120 Y CB 1.938 40.486 38.460 0.146 0.000 1.192 120 Y HN 0.810 nan 8.280 nan 0.000 0.487 121 T N -1.831 112.822 114.554 0.165 0.000 2.883 121 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 121 T C 0.879 175.643 174.700 0.107 0.000 1.041 121 T CA -0.640 61.518 62.100 0.095 0.000 1.007 121 T CB 1.347 70.236 68.868 0.035 0.000 1.220 121 T HN 0.713 nan 8.240 nan 0.000 0.552 122 E N 0.562 120.803 120.200 0.067 0.000 2.268 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 122 E C 0.919 177.554 176.600 0.058 0.000 0.995 122 E CA 0.850 57.285 56.400 0.059 0.000 0.836 122 E CB -0.340 29.382 29.700 0.037 0.000 0.763 122 E HN 0.507 nan 8.360 nan 0.000 0.491 123 N N 1.034 119.763 118.700 0.050 0.000 2.268 123 N HA 0.156 4.896 4.740 -0.000 0.000 0.204 123 N C 0.446 175.988 175.510 0.053 0.000 1.124 123 N CA 0.856 53.930 53.050 0.041 0.000 0.838 123 N CB 1.254 39.754 38.487 0.021 0.000 0.994 123 N HN 0.355 nan 8.380 nan 0.000 0.489 124 G N 1.490 110.346 108.800 0.093 0.000 2.549 124 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.404 124 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.404 124 G C -3.107 171.813 174.900 0.034 0.000 1.292 124 G CA -1.030 44.146 45.100 0.126 0.000 0.935 124 G HN 0.013 nan 8.290 nan 0.000 0.512 125 P HA 0.374 nan 4.420 nan 0.000 0.275 125 P C -0.692 176.445 177.300 -0.271 0.000 1.228 125 P CA 0.209 63.063 63.100 -0.411 0.000 0.786 125 P CB 1.495 32.852 31.700 -0.572 0.000 0.927 126 E N 1.563 121.582 120.200 -0.300 0.000 2.224 126 E HA 0.512 4.861 4.350 -0.000 0.000 0.265 126 E C -0.431 176.000 176.600 -0.281 0.000 0.878 126 E CA -1.000 55.266 56.400 -0.222 0.000 0.759 126 E CB 1.081 30.698 29.700 -0.139 0.000 1.164 126 E HN 0.505 nan 8.360 nan 0.000 0.414 127 G N 3.228 111.868 108.800 -0.267 0.000 2.467 127 G HA2 0.312 4.272 3.960 -0.000 0.000 0.257 127 G HA3 0.312 4.272 3.960 -0.000 0.000 0.257 127 G C 0.382 175.179 174.900 -0.171 0.000 1.227 127 G CA -0.446 44.498 45.100 -0.260 0.000 0.835 127 G HN 0.630 nan 8.290 nan 0.000 0.556 128 L N 1.480 122.611 121.223 -0.152 0.000 2.766 128 L HA 0.172 4.512 4.340 -0.000 0.000 0.242 128 L C 0.134 176.953 176.870 -0.085 0.000 1.136 128 L CA -0.024 54.748 54.840 -0.114 0.000 0.933 128 L CB 0.691 42.676 42.059 -0.122 0.000 1.241 128 L HN 0.209 nan 8.230 nan 0.000 0.522 129 V N 1.121 120.984 119.914 -0.085 0.000 2.304 129 V HA 0.204 4.323 4.120 -0.000 0.000 0.262 129 V C 0.545 176.605 176.094 -0.056 0.000 1.061 129 V CA -0.273 61.993 62.300 -0.055 0.000 0.872 129 V CB 0.378 32.177 31.823 -0.041 0.000 1.077 129 V HN 0.317 nan 8.190 nan 0.000 0.480 130 T N 0.287 114.814 114.554 -0.045 0.000 2.940 130 T HA 0.679 5.028 4.350 -0.000 0.000 0.288 130 T C 1.029 175.712 174.700 -0.028 0.000 1.033 130 T CA 0.080 62.155 62.100 -0.042 0.000 1.033 130 T CB 1.775 70.617 68.868 -0.043 0.000 1.079 130 T HN 1.369 nan 8.240 nan 0.000 0.496 131 G N 1.053 109.838 108.800 -0.025 0.000 2.155 131 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 131 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 131 G C 0.050 174.943 174.900 -0.012 0.000 0.983 131 G CA 0.127 45.217 45.100 -0.016 0.000 0.676 131 G HN 0.812 nan 8.290 nan 0.000 0.528 132 K N 0.108 120.498 120.400 -0.017 0.000 2.087 132 K HA 0.659 4.979 4.320 -0.000 0.000 0.255 132 K C 0.299 176.886 176.600 -0.022 0.000 0.988 132 K CA -0.386 55.891 56.287 -0.017 0.000 0.915 132 K CB 1.255 33.745 32.500 -0.018 0.000 1.043 132 K HN 0.298 nan 8.250 nan 0.000 0.457 133 K N 0.443 120.827 120.400 -0.026 0.000 2.324 133 K HA 0.628 4.948 4.320 -0.000 0.000 0.253 133 K C -0.992 175.564 176.600 -0.073 0.000 0.932 133 K CA -0.634 55.633 56.287 -0.034 0.000 0.799 133 K CB 2.165 34.665 32.500 -0.000 0.000 1.154 133 K HN 0.696 nan 8.250 nan 0.000 0.425 134 A N 2.903 125.662 122.820 -0.101 0.000 2.380 134 A HA 0.790 5.110 4.320 -0.000 0.000 0.315 134 A C -1.150 176.308 177.584 -0.210 0.000 1.101 134 A CA -0.749 51.191 52.037 -0.161 0.000 0.771 134 A CB 0.619 19.525 19.000 -0.156 0.000 1.287 134 A HN 0.636 nan 8.150 nan 0.000 0.436 135 I N 1.351 121.759 120.570 -0.270 0.000 2.439 135 I HA 0.345 4.514 4.170 -0.000 0.000 0.285 135 I C -0.642 175.265 176.117 -0.350 0.000 1.021 135 I CA -0.381 60.740 61.300 -0.298 0.000 1.091 135 I CB 2.054 39.885 38.000 -0.280 0.000 1.242 135 I HN 0.295 nan 8.210 nan 0.000 0.439 136 V N 7.319 126.984 119.914 -0.415 0.000 2.383 136 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 136 V C 0.153 176.104 176.094 -0.239 0.000 1.036 136 V CA -0.363 61.735 62.300 -0.337 0.000 0.889 136 V CB 1.342 32.911 31.823 -0.423 0.000 0.985 136 V HN 0.461 nan 8.190 nan 0.000 0.459 137 I N 4.527 124.989 120.570 -0.179 0.000 2.328 137 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 137 I C 0.133 176.191 176.117 -0.097 0.000 1.012 137 I CA 0.103 61.330 61.300 -0.122 0.000 1.195 137 I CB 1.613 39.559 38.000 -0.089 0.000 1.350 137 I HN 0.558 nan 8.210 nan 0.000 0.464 138 T N 4.922 119.414 114.554 -0.103 0.000 2.840 138 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 138 T C -0.336 174.377 174.700 0.022 0.000 0.991 138 T CA -0.528 61.537 62.100 -0.059 0.000 0.964 138 T CB 0.708 69.537 68.868 -0.064 0.000 0.954 138 T HN 0.600 nan 8.240 nan 0.000 0.438 139 S N 4.880 120.593 115.700 0.021 0.000 2.509 139 S HA 0.909 5.379 4.470 -0.000 0.000 0.297 139 S C -0.576 174.068 174.600 0.074 0.000 1.118 139 S CA -1.091 57.148 58.200 0.065 0.000 1.074 139 S CB 1.668 64.895 63.200 0.044 0.000 1.038 139 S HN 0.718 nan 8.310 nan 0.000 0.498 140 R N 0.267 120.847 120.500 0.133 0.000 2.740 140 R HA 0.662 5.001 4.340 -0.000 0.000 0.273 140 R C 1.249 177.646 176.300 0.161 0.000 0.998 140 R CA -0.330 55.866 56.100 0.159 0.000 0.900 140 R CB 0.797 31.272 30.300 0.292 0.000 1.223 140 R HN 0.735 nan 8.270 nan 0.000 0.466 141 G N 0.267 109.153 108.800 0.144 0.000 2.394 141 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 141 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 141 G C 0.573 175.546 174.900 0.122 0.000 1.165 141 G CA 0.775 45.936 45.100 0.102 0.000 0.784 141 G HN 0.581 nan 8.290 nan 0.000 0.535 142 G N -0.734 108.153 108.800 0.145 0.000 2.606 142 G HA2 0.489 4.449 3.960 -0.000 0.000 0.262 142 G HA3 0.489 4.449 3.960 -0.000 0.000 0.262 142 G C -0.778 174.111 174.900 -0.018 0.000 1.394 142 G CA -0.657 44.475 45.100 0.054 0.000 1.044 142 G HN 0.038 nan 8.290 nan 0.000 0.553 143 I N 0.948 121.393 120.570 -0.209 0.000 2.355 143 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 143 I C -0.084 175.796 176.117 -0.394 0.000 0.999 143 I CA -0.521 60.672 61.300 -0.179 0.000 1.163 143 I CB 1.095 39.043 38.000 -0.087 0.000 1.316 143 I HN 0.589 nan 8.210 nan 0.000 0.454 144 H N 3.395 122.497 119.070 0.052 0.000 3.400 144 H HA 0.156 4.712 4.556 -0.000 0.000 0.251 144 H C 0.666 175.981 175.328 -0.021 0.000 1.040 144 H CA -0.238 55.843 56.048 0.054 0.000 1.175 144 H CB 1.189 31.019 29.762 0.114 0.000 1.487 144 H HN 0.451 nan 8.280 nan 0.000 0.505 145 K N 2.395 122.781 120.400 -0.023 0.000 2.511 145 K HA -0.103 4.217 4.320 -0.000 0.000 0.280 145 K C -0.248 176.258 176.600 -0.157 0.000 1.008 145 K CA 0.613 56.760 56.287 -0.233 0.000 1.050 145 K CB 0.255 32.413 32.500 -0.570 0.000 0.889 145 K HN 0.175 nan 8.250 nan 0.000 0.484 146 D N 1.086 121.409 120.400 -0.128 0.000 3.076 146 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 146 D C 0.011 176.289 176.300 -0.036 0.000 1.156 146 D CA 1.516 55.467 54.000 -0.082 0.000 0.921 146 D CB -1.111 39.628 40.800 -0.102 0.000 1.113 146 D HN 0.766 nan 8.370 nan 0.000 0.418 147 G N -0.317 108.481 108.800 -0.004 0.000 2.644 147 G HA2 0.579 4.539 3.960 -0.000 0.000 0.307 147 G HA3 0.579 4.539 3.960 -0.000 0.000 0.307 147 G C -1.665 173.256 174.900 0.036 0.000 1.250 147 G CA -0.737 44.374 45.100 0.018 0.000 0.996 147 G HN -0.166 nan 8.290 nan 0.000 0.489 148 P HA -0.032 nan 4.420 nan 0.000 0.230 148 P C 1.395 178.702 177.300 0.013 0.000 1.158 148 P CA 1.288 64.395 63.100 0.011 0.000 0.769 148 P CB 0.163 31.859 31.700 -0.006 0.000 0.807 149 T N -4.791 109.808 114.554 0.076 0.000 3.107 149 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 149 T C 0.526 175.304 174.700 0.129 0.000 1.096 149 T CA -0.153 62.003 62.100 0.093 0.000 1.012 149 T CB -0.521 68.521 68.868 0.291 0.000 0.977 149 T HN -0.140 nan 8.240 nan 0.000 0.527 150 D N 1.472 121.942 120.400 0.117 0.000 2.479 150 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 150 D C 0.740 177.081 176.300 0.068 0.000 1.131 150 D CA -0.802 53.257 54.000 0.098 0.000 0.916 150 D CB 0.426 41.301 40.800 0.124 0.000 1.022 150 D HN 0.045 nan 8.370 nan 0.000 0.515 151 L N 3.389 124.651 121.223 0.065 0.000 2.554 151 L HA 0.071 4.411 4.340 -0.000 0.000 0.225 151 L C 2.215 179.155 176.870 0.116 0.000 1.104 151 L CA 0.260 55.139 54.840 0.066 0.000 0.866 151 L CB -0.734 41.343 42.059 0.030 0.000 1.047 151 L HN 0.279 nan 8.230 nan 0.000 0.468 152 V N 0.031 120.016 119.914 0.117 0.000 2.307 152 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 152 V C 2.559 178.778 176.094 0.209 0.000 1.045 152 V CA 2.110 64.518 62.300 0.180 0.000 1.024 152 V CB -0.645 31.250 31.823 0.119 0.000 0.651 152 V HN 0.406 nan 8.190 nan 0.000 0.449 153 T N 1.105 115.719 114.554 0.099 0.000 2.622 153 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 153 T C 0.025 174.687 174.700 -0.063 0.000 1.047 153 T CA 2.149 64.195 62.100 -0.090 0.000 1.159 153 T CB -1.390 67.364 68.868 -0.190 0.000 0.863 153 T HN 0.493 nan 8.240 nan 0.000 0.422 154 P HA -0.103 nan 4.420 nan 0.000 0.218 154 P C 1.238 178.611 177.300 0.121 0.000 1.149 154 P CA 1.112 64.239 63.100 0.045 0.000 0.817 154 P CB -0.176 31.549 31.700 0.042 0.000 0.785 155 Y N 1.332 121.667 120.300 0.058 0.000 2.145 155 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 155 Y C 2.356 178.335 175.900 0.132 0.000 1.145 155 Y CA 1.392 59.539 58.100 0.079 0.000 1.148 155 Y CB -1.285 37.219 38.460 0.072 0.000 0.981 155 Y HN -0.269 nan 8.280 nan 0.000 0.507 156 L N -0.598 120.601 121.223 -0.040 0.000 2.042 156 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 156 L C 2.873 179.771 176.870 0.046 0.000 1.076 156 L CA 1.755 56.571 54.840 -0.040 0.000 0.749 156 L CB -0.940 41.285 42.059 0.277 0.000 0.893 156 L HN 0.287 nan 8.230 nan 0.000 0.432 157 S N -0.968 114.852 115.700 0.200 0.000 2.370 157 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 157 S C 1.975 176.595 174.600 0.032 0.000 1.033 157 S CA 2.076 60.389 58.200 0.188 0.000 1.011 157 S CB -0.180 63.149 63.200 0.215 0.000 0.852 157 S HN 0.450 nan 8.310 nan 0.000 0.457 158 T N 1.028 115.573 114.554 -0.015 0.000 2.770 158 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 158 T C 1.365 175.988 174.700 -0.129 0.000 1.039 158 T CA 1.340 63.410 62.100 -0.050 0.000 1.142 158 T CB -0.510 68.345 68.868 -0.022 0.000 0.868 158 T HN 0.528 nan 8.240 nan 0.000 0.435 159 F N 1.721 121.450 119.950 -0.369 0.000 2.113 159 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 159 F C 1.899 177.521 175.800 -0.296 0.000 1.103 159 F CA 1.111 58.846 58.000 -0.442 0.000 1.248 159 F CB -0.428 38.064 39.000 -0.846 0.000 0.999 159 F HN 0.020 nan 8.300 nan 0.000 0.475 160 L N -0.053 121.020 121.223 -0.251 0.000 2.046 160 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 160 L C 2.826 179.570 176.870 -0.211 0.000 1.077 160 L CA 1.321 56.030 54.840 -0.219 0.000 0.747 160 L CB -1.629 40.382 42.059 -0.081 0.000 0.896 160 L HN 0.343 nan 8.230 nan 0.000 0.432 161 G N -0.286 108.432 108.800 -0.136 0.000 2.442 161 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 161 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 161 G C 1.493 176.316 174.900 -0.128 0.000 1.141 161 G CA 0.620 45.661 45.100 -0.098 0.000 0.763 161 G HN 0.292 nan 8.290 nan 0.000 0.554 162 F N 2.356 122.092 119.950 -0.357 0.000 2.126 162 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 162 F C 2.349 177.920 175.800 -0.382 0.000 1.096 162 F CA 1.496 59.251 58.000 -0.408 0.000 1.255 162 F CB -0.153 38.515 39.000 -0.553 0.000 0.997 162 F HN 0.241 nan 8.300 nan 0.000 0.479 163 I N -2.304 118.000 120.570 -0.443 0.000 3.684 163 I HA 0.388 4.558 4.170 -0.000 0.000 0.304 163 I C 1.444 177.415 176.117 -0.243 0.000 1.278 163 I CA 0.841 61.916 61.300 -0.375 0.000 1.272 163 I CB -0.510 37.295 38.000 -0.324 0.000 1.029 163 I HN 0.282 nan 8.210 nan 0.000 0.458 164 G N 2.007 110.676 108.800 -0.218 0.000 2.201 164 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 164 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 164 G C 0.122 174.959 174.900 -0.105 0.000 0.994 164 G CA -0.063 44.948 45.100 -0.148 0.000 0.644 164 G HN 0.401 nan 8.290 nan 0.000 0.508 165 I N 3.364 123.869 120.570 -0.108 0.000 2.241 165 I HA 0.237 4.407 4.170 -0.000 0.000 0.294 165 I C 1.790 177.866 176.117 -0.069 0.000 1.145 165 I CA 0.529 61.783 61.300 -0.076 0.000 1.261 165 I CB 0.661 38.621 38.000 -0.066 0.000 1.475 165 I HN 0.253 nan 8.210 nan 0.000 0.533 166 T N -0.859 113.664 114.554 -0.052 0.000 3.051 166 T HA -0.003 4.347 4.350 -0.000 0.000 0.255 166 T C 0.741 175.432 174.700 -0.015 0.000 1.085 166 T CA -0.022 62.061 62.100 -0.029 0.000 1.109 166 T CB 0.053 68.907 68.868 -0.024 0.000 0.921 166 T HN 0.355 nan 8.240 nan 0.000 0.488 167 D N 2.153 122.538 120.400 -0.025 0.000 2.441 167 D HA 0.353 4.993 4.640 -0.000 0.000 0.221 167 D C -1.025 175.244 176.300 -0.052 0.000 1.156 167 D CA -0.365 53.625 54.000 -0.018 0.000 0.896 167 D CB 0.525 41.319 40.800 -0.010 0.000 1.028 167 D HN 0.115 nan 8.370 nan 0.000 0.509 168 V N 4.261 124.135 119.914 -0.067 0.000 2.531 168 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 168 V C 0.098 176.068 176.094 -0.207 0.000 1.034 168 V CA -0.964 61.215 62.300 -0.202 0.000 0.865 168 V CB 2.001 33.636 31.823 -0.313 0.000 0.995 168 V HN 0.263 nan 8.190 nan 0.000 0.424 169 K N 4.128 124.384 120.400 -0.240 0.000 2.213 169 K HA 0.630 4.950 4.320 -0.000 0.000 0.270 169 K C -1.285 175.126 176.600 -0.316 0.000 1.002 169 K CA -0.270 55.938 56.287 -0.132 0.000 0.868 169 K CB 1.457 33.951 32.500 -0.010 0.000 1.093 169 K HN 0.458 nan 8.250 nan 0.000 0.454 170 F N 1.900 121.833 119.950 -0.028 0.000 2.410 170 F HA 0.268 4.795 4.527 -0.000 0.000 0.349 170 F C 0.106 175.797 175.800 -0.182 0.000 1.117 170 F CA -0.858 57.024 58.000 -0.195 0.000 1.104 170 F CB 1.276 40.120 39.000 -0.261 0.000 1.122 170 F HN 0.061 nan 8.300 nan 0.000 0.483 171 V N 4.949 124.786 119.914 -0.128 0.000 2.384 171 V HA 0.378 4.497 4.120 -0.000 0.000 0.287 171 V C -0.521 175.468 176.094 -0.175 0.000 1.020 171 V CA -0.913 61.369 62.300 -0.030 0.000 0.850 171 V CB 1.107 32.956 31.823 0.043 0.000 0.987 171 V HN 0.451 nan 8.190 nan 0.000 0.436 172 F N 2.606 122.633 119.950 0.128 0.000 2.422 172 F HA 0.763 5.289 4.527 -0.000 0.000 0.333 172 F C 0.498 176.346 175.800 0.080 0.000 1.095 172 F CA -0.620 57.444 58.000 0.106 0.000 1.038 172 F CB 1.914 40.971 39.000 0.096 0.000 1.156 172 F HN 0.506 nan 8.300 nan 0.000 0.483 173 A N 3.128 126.096 122.820 0.247 0.000 2.763 173 A HA 0.503 4.823 4.320 -0.000 0.000 0.325 173 A C -0.576 177.111 177.584 0.172 0.000 1.209 173 A CA -0.590 51.546 52.037 0.166 0.000 0.764 173 A CB 0.146 19.210 19.000 0.108 0.000 1.120 173 A HN 0.760 nan 8.150 nan 0.000 0.463 174 E N 0.014 120.315 120.200 0.167 0.000 2.243 174 E HA 0.601 4.950 4.350 -0.000 0.000 0.260 174 E C 0.826 177.500 176.600 0.123 0.000 0.985 174 E CA -0.421 56.073 56.400 0.156 0.000 0.858 174 E CB 1.409 31.188 29.700 0.131 0.000 1.210 174 E HN 1.277 nan 8.360 nan 0.000 0.411 175 G N 1.102 110.001 108.800 0.165 0.000 2.153 175 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 175 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 175 G C 0.755 175.811 174.900 0.261 0.000 0.994 175 G CA 0.200 45.453 45.100 0.254 0.000 0.698 175 G HN 0.421 nan 8.290 nan 0.000 0.521 176 I N 0.665 121.338 120.570 0.172 0.000 2.286 176 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 176 I C 2.985 179.168 176.117 0.111 0.000 1.115 176 I CA 1.964 63.338 61.300 0.123 0.000 1.392 176 I CB -1.455 36.603 38.000 0.097 0.000 1.065 176 I HN 0.462 nan 8.210 nan 0.000 0.418 177 A N -0.825 122.049 122.820 0.090 0.000 2.206 177 A HA -0.135 4.185 4.320 -0.000 0.000 0.211 177 A C 1.963 179.526 177.584 -0.035 0.000 1.158 177 A CA 0.432 52.468 52.037 -0.001 0.000 0.761 177 A CB -0.810 18.150 19.000 -0.067 0.000 0.801 177 A HN 0.399 nan 8.150 nan 0.000 0.473 178 Y N -0.144 120.157 120.300 0.002 0.000 2.509 178 Y HA 0.266 4.816 4.550 -0.000 0.000 0.293 178 Y C 1.565 177.464 175.900 -0.002 0.000 1.133 178 Y CA 0.798 58.896 58.100 -0.002 0.000 1.283 178 Y CB 0.092 38.548 38.460 -0.005 0.000 1.001 178 Y HN 0.488 nan 8.280 nan 0.000 0.555 179 G N -1.562 107.315 108.800 0.129 0.000 2.351 179 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.353 179 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.353 179 G C -2.451 172.486 174.900 0.062 0.000 1.358 179 G CA -0.738 44.406 45.100 0.074 0.000 0.995 179 G HN -0.209 nan 8.290 nan 0.000 0.611 180 P HA 0.041 nan 4.420 nan 0.000 0.217 180 P C 1.455 178.773 177.300 0.031 0.000 1.150 180 P CA 1.581 64.700 63.100 0.032 0.000 0.832 180 P CB 0.185 31.898 31.700 0.022 0.000 0.787 181 E N -1.101 119.116 120.200 0.029 0.000 2.072 181 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 181 E C 1.943 178.556 176.600 0.020 0.000 0.985 181 E CA 1.135 57.547 56.400 0.020 0.000 0.801 181 E CB -0.463 29.247 29.700 0.016 0.000 0.750 181 E HN 0.109 nan 8.360 nan 0.000 0.452 182 M N 0.684 120.304 119.600 0.033 0.000 2.175 182 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 182 M C 2.022 178.345 176.300 0.038 0.000 1.063 182 M CA 1.412 56.727 55.300 0.026 0.000 1.119 182 M CB -0.124 32.506 32.600 0.049 0.000 1.377 182 M HN 0.077 nan 8.290 nan 0.000 0.415 183 A N -0.363 122.489 122.820 0.054 0.000 1.898 183 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 183 A C 2.350 179.954 177.584 0.034 0.000 1.181 183 A CA 1.865 53.934 52.037 0.053 0.000 0.620 183 A CB -1.377 17.655 19.000 0.054 0.000 0.819 183 A HN 0.588 nan 8.150 nan 0.000 0.442 184 A N 0.155 122.990 122.820 0.025 0.000 1.883 184 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 184 A C 2.087 179.674 177.584 0.005 0.000 1.186 184 A CA 2.493 54.538 52.037 0.012 0.000 0.624 184 A CB -0.453 18.553 19.000 0.010 0.000 0.822 184 A HN 0.482 nan 8.150 nan 0.000 0.444 185 K N 0.218 120.621 120.400 0.006 0.000 2.057 185 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 185 K C 1.961 178.566 176.600 0.008 0.000 1.049 185 K CA 1.699 57.986 56.287 0.001 0.000 0.931 185 K CB -0.622 31.874 32.500 -0.006 0.000 0.714 185 K HN 0.312 nan 8.250 nan 0.000 0.440 186 A N 0.832 123.664 122.820 0.020 0.000 1.883 186 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 186 A C 2.163 179.767 177.584 0.032 0.000 1.186 186 A CA 1.723 53.783 52.037 0.038 0.000 0.624 186 A CB -0.617 18.417 19.000 0.058 0.000 0.822 186 A HN 0.461 nan 8.150 nan 0.000 0.444 187 Q N -0.523 119.286 119.800 0.015 0.000 2.050 187 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 187 Q C 2.554 178.523 176.000 -0.051 0.000 0.980 187 Q CA 1.757 57.552 55.803 -0.014 0.000 0.840 187 Q CB -0.549 28.177 28.738 -0.021 0.000 0.898 187 Q HN 0.707 nan 8.270 nan 0.000 0.424 188 S N 1.010 116.686 115.700 -0.041 0.000 2.356 188 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 188 S C 1.406 175.989 174.600 -0.029 0.000 1.032 188 S CA 1.634 59.802 58.200 -0.052 0.000 1.005 188 S CB -0.089 63.093 63.200 -0.030 0.000 0.867 188 S HN 0.232 nan 8.310 nan 0.000 0.449 189 D N 1.345 121.746 120.400 0.001 0.000 2.144 189 D HA 0.073 4.713 4.640 -0.000 0.000 0.200 189 D C 2.264 178.593 176.300 0.048 0.000 0.978 189 D CA 1.315 55.331 54.000 0.027 0.000 0.833 189 D CB -0.703 40.120 40.800 0.038 0.000 0.961 189 D HN 0.519 nan 8.370 nan 0.000 0.470 190 A N 0.949 123.798 122.820 0.048 0.000 1.930 190 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 190 A C 2.044 179.663 177.584 0.060 0.000 1.175 190 A CA 1.311 53.393 52.037 0.075 0.000 0.627 190 A CB -0.316 18.730 19.000 0.076 0.000 0.815 190 A HN 0.125 nan 8.150 nan 0.000 0.443 191 K N -0.213 120.161 120.400 -0.043 0.000 2.057 191 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 191 K C 2.317 178.948 176.600 0.052 0.000 1.049 191 K CA 1.079 57.285 56.287 -0.134 0.000 0.931 191 K CB -0.350 31.809 32.500 -0.567 0.000 0.714 191 K HN 0.432 nan 8.250 nan 0.000 0.440 192 A N 1.665 124.505 122.820 0.033 0.000 1.908 192 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 192 A C 2.389 180.036 177.584 0.106 0.000 1.181 192 A CA 2.079 54.159 52.037 0.071 0.000 0.627 192 A CB -0.784 18.245 19.000 0.048 0.000 0.818 192 A HN 0.359 nan 8.150 nan 0.000 0.445 193 A N -0.257 122.632 122.820 0.116 0.000 1.877 193 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 193 A C 2.136 179.825 177.584 0.175 0.000 1.186 193 A CA 1.537 53.658 52.037 0.139 0.000 0.620 193 A CB -0.606 18.484 19.000 0.150 0.000 0.822 193 A HN 0.496 nan 8.150 nan 0.000 0.443 194 I N 0.115 120.816 120.570 0.219 0.000 2.179 194 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 194 I C 1.877 178.121 176.117 0.212 0.000 1.088 194 I CA 1.527 63.002 61.300 0.293 0.000 1.357 194 I CB -0.464 37.792 38.000 0.426 0.000 1.051 194 I HN 0.277 nan 8.210 nan 0.000 0.409 195 D N 0.567 121.091 120.400 0.206 0.000 2.133 195 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 195 D C 2.362 178.709 176.300 0.078 0.000 0.997 195 D CA 1.574 55.647 54.000 0.122 0.000 0.840 195 D CB -0.306 40.569 40.800 0.125 0.000 0.947 195 D HN 0.245 nan 8.370 nan 0.000 0.452 196 S N 0.325 116.083 115.700 0.096 0.000 2.382 196 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 196 S C 2.223 176.881 174.600 0.097 0.000 1.027 196 S CA 0.475 58.724 58.200 0.082 0.000 0.991 196 S CB -0.100 63.153 63.200 0.088 0.000 0.823 196 S HN 0.271 nan 8.310 nan 0.000 0.469 197 I N 1.035 121.690 120.570 0.141 0.000 2.163 197 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 197 I C 2.146 178.374 176.117 0.184 0.000 1.081 197 I CA 0.928 62.341 61.300 0.187 0.000 1.353 197 I CB -0.407 37.757 38.000 0.274 0.000 1.054 197 I HN 0.136 nan 8.210 nan 0.000 0.407 198 V N 0.004 119.993 119.914 0.125 0.000 2.515 198 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 198 V C 2.171 178.231 176.094 -0.056 0.000 1.058 198 V CA 1.973 64.289 62.300 0.028 0.000 1.064 198 V CB -0.478 31.253 31.823 -0.153 0.000 0.675 198 V HN 0.367 nan 8.190 nan 0.000 0.461 199 S N -0.367 115.306 115.700 -0.044 0.000 2.558 199 S HA 0.378 4.848 4.470 -0.000 0.000 0.217 199 S C 1.008 175.589 174.600 -0.031 0.000 0.975 199 S CA 0.408 58.559 58.200 -0.082 0.000 0.912 199 S CB -0.030 63.132 63.200 -0.064 0.000 0.776 199 S HN 0.578 nan 8.310 nan 0.000 0.526 200 A N 0.000 122.834 122.820 0.024 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.062 52.037 0.043 0.000 0.836 200 A CB 0.000 19.042 19.000 0.070 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486