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 2ii2_1_A DATA FIRST_RESID 2 DATA SEQUENCE YGDAIPEVKA ILEAKNEEEL VTFTSRWSAE ERKELRTQFQ DTTGLEFIAF DATA SEQUENCE LKKCIKNGPY EDVMALGWDC NISARVNVIK KAMKNVNDFR AIHDVVLIAT DATA SEQUENCE PDERLKLAQA YKEKTGNDLL QDFVDQIPLT SAASYLCHLA IRENRTPRGS DATA SEQUENCE VASDAEVLKH NLIDADEPDH EAVVRLIITS TADEYKEINH RFEVLTGKSV DATA SEQUENCE QEAIETRYAD KENARGLCIA HYYNLAPARA VAYAFHSAVE TQNDDMAYEQ DATA SEQUENCE AARITGLFHD LHKFAWVHYA CWGVMRDDIL SRFQSKEANK VNFRDACLMF DATA SEQUENCE WKLA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.959 175.900 0.099 0.000 1.272 2 Y CA 0.000 58.154 58.100 0.090 0.000 1.940 2 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 3 G N 0.838 109.757 108.800 0.198 0.000 2.442 3 G HA2 -0.224 3.740 3.960 0.008 0.000 0.219 3 G HA3 -0.224 3.740 3.960 0.008 0.000 0.219 3 G C 1.127 176.108 174.900 0.134 0.000 1.141 3 G CA 1.785 46.965 45.100 0.135 0.000 0.763 3 G HN 0.287 nan 8.290 nan 0.000 0.554 4 D N 0.683 121.178 120.400 0.158 0.000 2.213 4 D HA 0.086 4.731 4.640 0.008 0.000 0.205 4 D C 2.774 179.220 176.300 0.244 0.000 0.961 4 D CA 0.900 54.999 54.000 0.166 0.000 0.853 4 D CB -0.227 40.662 40.800 0.149 0.000 0.967 4 D HN 0.310 nan 8.370 nan 0.000 0.496 5 A N 0.855 123.884 122.820 0.348 0.000 1.969 5 A HA -0.080 4.244 4.320 0.008 0.000 0.218 5 A C 2.284 180.115 177.584 0.412 0.000 1.169 5 A CA 0.579 52.939 52.037 0.538 0.000 0.635 5 A CB -0.547 18.886 19.000 0.722 0.000 0.810 5 A HN 0.130 nan 8.150 nan 0.000 0.445 6 I N 0.422 121.163 120.570 0.285 0.000 2.113 6 I HA -0.153 4.021 4.170 0.008 0.000 0.238 6 I C -0.379 175.835 176.117 0.160 0.000 1.070 6 I CA 1.527 62.970 61.300 0.238 0.000 1.332 6 I CB -0.944 37.118 38.000 0.104 0.000 1.044 6 I HN 0.235 nan 8.210 nan 0.000 0.402 7 P HA -0.203 nan 4.420 nan 0.000 0.218 7 P C 1.384 178.735 177.300 0.084 0.000 1.149 7 P CA 1.531 64.666 63.100 0.058 0.000 0.817 7 P CB -0.123 31.601 31.700 0.040 0.000 0.785 8 E N -0.049 120.221 120.200 0.117 0.000 2.038 8 E HA -0.154 4.200 4.350 0.008 0.000 0.195 8 E C 1.952 178.525 176.600 -0.045 0.000 1.000 8 E CA 1.172 57.630 56.400 0.097 0.000 0.803 8 E CB -0.440 29.399 29.700 0.232 0.000 0.750 8 E HN -0.044 nan 8.360 nan 0.000 0.448 9 V N 0.874 120.672 119.914 -0.194 0.000 2.667 9 V HA -0.164 3.960 4.120 0.008 0.000 0.252 9 V C 2.363 178.453 176.094 -0.006 0.000 1.065 9 V CA 2.006 64.061 62.300 -0.408 0.000 1.083 9 V CB -0.357 30.959 31.823 -0.845 0.000 0.692 9 V HN 0.252 nan 8.190 nan 0.000 0.468 10 K N 0.046 120.571 120.400 0.208 0.000 2.057 10 K HA -0.139 4.185 4.320 0.008 0.000 0.207 10 K C 2.098 178.814 176.600 0.193 0.000 1.049 10 K CA 1.660 58.142 56.287 0.325 0.000 0.931 10 K CB -0.382 32.238 32.500 0.200 0.000 0.714 10 K HN 0.531 nan 8.250 nan 0.000 0.440 11 A N 1.158 124.035 122.820 0.094 0.000 1.898 11 A HA -0.102 4.223 4.320 0.008 0.000 0.216 11 A C 2.063 179.666 177.584 0.032 0.000 1.181 11 A CA 1.278 53.351 52.037 0.061 0.000 0.620 11 A CB -0.512 18.516 19.000 0.046 0.000 0.819 11 A HN 0.336 nan 8.150 nan 0.000 0.442 12 I N -0.305 120.266 120.570 0.002 0.000 2.163 12 I HA -0.295 3.880 4.170 0.008 0.000 0.243 12 I C 2.396 178.494 176.117 -0.031 0.000 1.085 12 I CA 1.305 62.596 61.300 -0.016 0.000 1.347 12 I CB -0.306 37.663 38.000 -0.052 0.000 1.044 12 I HN 0.309 nan 8.210 nan 0.000 0.408 13 L N 0.075 121.269 121.223 -0.048 0.000 2.056 13 L HA -0.198 4.147 4.340 0.008 0.000 0.207 13 L C 2.427 179.212 176.870 -0.141 0.000 1.078 13 L CA 1.419 56.175 54.840 -0.140 0.000 0.749 13 L CB -0.573 41.341 42.059 -0.240 0.000 0.901 13 L HN 0.231 nan 8.230 nan 0.000 0.433 14 E N 0.130 120.315 120.200 -0.025 0.000 2.204 14 E HA -0.180 4.175 4.350 0.008 0.000 0.195 14 E C 2.026 178.611 176.600 -0.026 0.000 0.990 14 E CA 1.024 57.420 56.400 -0.006 0.000 0.821 14 E CB -0.106 29.644 29.700 0.084 0.000 0.750 14 E HN 0.486 nan 8.360 nan 0.000 0.477 15 A N 0.810 123.618 122.820 -0.021 0.000 2.251 15 A HA -0.025 4.299 4.320 0.008 0.000 0.209 15 A C 0.419 177.981 177.584 -0.038 0.000 1.187 15 A CA 0.101 52.126 52.037 -0.020 0.000 0.823 15 A CB -0.167 18.829 19.000 -0.005 0.000 0.846 15 A HN 0.130 nan 8.150 nan 0.000 0.486 16 K N -0.158 120.205 120.400 -0.061 0.000 3.071 16 K HA -0.169 4.155 4.320 0.008 0.000 0.265 16 K C -0.331 176.237 176.600 -0.054 0.000 1.060 16 K CA 0.637 56.882 56.287 -0.069 0.000 0.767 16 K CB -1.825 30.631 32.500 -0.073 0.000 1.241 16 K HN 0.488 nan 8.250 nan 0.000 0.486 17 N N 1.793 120.475 118.700 -0.031 0.000 2.663 17 N HA 0.034 4.778 4.740 0.008 0.000 0.250 17 N C 0.577 176.088 175.510 0.003 0.000 1.129 17 N CA 0.208 53.249 53.050 -0.015 0.000 0.995 17 N CB 0.547 39.038 38.487 0.007 0.000 1.324 17 N HN 0.269 nan 8.380 nan 0.000 0.512 18 E N 1.428 121.590 120.200 -0.063 0.000 2.150 18 E HA -0.170 4.185 4.350 0.008 0.000 0.193 18 E C 0.800 177.413 176.600 0.021 0.000 0.985 18 E CA 1.103 57.440 56.400 -0.104 0.000 0.814 18 E CB 0.336 29.692 29.700 -0.574 0.000 0.752 18 E HN 0.660 nan 8.360 nan 0.000 0.466 19 E N 0.857 121.054 120.200 -0.005 0.000 2.072 19 E HA -0.192 4.163 4.350 0.008 0.000 0.191 19 E C 1.985 178.638 176.600 0.088 0.000 0.985 19 E CA 0.845 57.269 56.400 0.041 0.000 0.801 19 E CB 0.014 29.723 29.700 0.016 0.000 0.750 19 E HN 0.208 nan 8.360 nan 0.000 0.452 20 E N 0.432 120.685 120.200 0.090 0.000 2.208 20 E HA -0.157 4.198 4.350 0.008 0.000 0.193 20 E C 1.979 178.702 176.600 0.205 0.000 0.988 20 E CA 0.180 56.657 56.400 0.127 0.000 0.828 20 E CB 0.121 29.882 29.700 0.103 0.000 0.763 20 E HN 0.076 nan 8.360 nan 0.000 0.478 21 L N 0.190 121.540 121.223 0.211 0.000 2.083 21 L HA -0.149 4.195 4.340 0.008 0.000 0.209 21 L C 2.053 179.130 176.870 0.346 0.000 1.083 21 L CA 1.263 56.286 54.840 0.305 0.000 0.752 21 L CB -0.315 41.922 42.059 0.298 0.000 0.899 21 L HN 0.003 nan 8.230 nan 0.000 0.433 22 V N -0.310 119.754 119.914 0.249 0.000 2.261 22 V HA -0.318 3.806 4.120 0.008 0.000 0.246 22 V C 2.711 178.843 176.094 0.063 0.000 1.047 22 V CA 2.267 64.634 62.300 0.112 0.000 1.015 22 V CB -1.410 30.462 31.823 0.082 0.000 0.642 22 V HN 0.753 nan 8.190 nan 0.000 0.446 23 T N -1.704 112.911 114.554 0.102 0.000 2.821 23 T HA -0.239 4.116 4.350 0.008 0.000 0.267 23 T C 1.832 176.595 174.700 0.104 0.000 1.046 23 T CA 1.704 63.840 62.100 0.059 0.000 1.139 23 T CB -0.669 68.235 68.868 0.060 0.000 0.871 23 T HN 0.373 nan 8.240 nan 0.000 0.454 24 F N 2.640 122.664 119.950 0.123 0.000 2.095 24 F HA -0.099 4.433 4.527 0.007 0.000 0.298 24 F C 2.430 178.436 175.800 0.344 0.000 1.104 24 F CA 1.890 60.038 58.000 0.246 0.000 1.232 24 F CB -0.812 38.392 39.000 0.340 0.000 0.987 24 F HN 0.124 nan 8.300 nan 0.000 0.475 25 T N -0.379 114.437 114.554 0.437 0.000 2.833 25 T HA -0.192 4.162 4.350 0.008 0.000 0.269 25 T C 2.180 176.825 174.700 -0.091 0.000 1.054 25 T CA 1.487 63.772 62.100 0.307 0.000 1.135 25 T CB -0.653 68.334 68.868 0.199 0.000 0.869 25 T HN 0.488 nan 8.240 nan 0.000 0.466 26 S N 1.659 117.244 115.700 -0.192 0.000 2.469 26 S HA -0.086 4.388 4.470 0.008 0.000 0.238 26 S C 1.899 176.288 174.600 -0.350 0.000 0.998 26 S CA 0.589 58.628 58.200 -0.268 0.000 0.957 26 S CB -0.390 62.681 63.200 -0.215 0.000 0.764 26 S HN 0.484 nan 8.310 nan 0.000 0.514 27 R N -0.584 119.555 120.500 -0.602 0.000 2.236 27 R HA 0.117 4.462 4.340 0.008 0.000 0.208 27 R C -0.476 175.282 176.300 -0.903 0.000 1.036 27 R CA 0.524 56.054 56.100 -0.951 0.000 1.001 27 R CB 0.031 29.368 30.300 -1.605 0.000 0.896 27 R HN 0.534 nan 8.270 nan 0.000 0.464 28 W N 0.816 121.988 121.300 -0.214 0.000 2.632 28 W HA 0.287 4.952 4.660 0.007 0.000 0.328 28 W C 0.323 176.752 176.519 -0.150 0.000 1.044 28 W CA -1.007 56.238 57.345 -0.166 0.000 1.225 28 W CB 1.047 30.392 29.460 -0.192 0.000 1.396 28 W HN -0.157 nan 8.180 nan 0.000 0.499 29 S N 1.178 116.959 115.700 0.135 0.000 2.608 29 S HA 0.430 4.905 4.470 0.008 0.000 0.261 29 S C 1.230 175.852 174.600 0.037 0.000 1.314 29 S CA -0.018 58.215 58.200 0.055 0.000 0.992 29 S CB 1.182 64.412 63.200 0.049 0.000 0.935 29 S HN 0.726 nan 8.310 nan 0.000 0.564 30 A N 0.410 123.225 122.820 -0.008 0.000 1.908 30 A HA -0.151 4.174 4.320 0.008 0.000 0.218 30 A C 2.182 179.759 177.584 -0.011 0.000 1.181 30 A CA 1.878 53.895 52.037 -0.032 0.000 0.627 30 A CB -1.303 17.663 19.000 -0.058 0.000 0.818 30 A HN 1.014 nan 8.150 nan 0.000 0.445 31 E N -0.219 119.989 120.200 0.013 0.000 2.077 31 E HA -0.231 4.124 4.350 0.008 0.000 0.193 31 E C 1.899 178.529 176.600 0.050 0.000 0.989 31 E CA 1.415 57.832 56.400 0.028 0.000 0.800 31 E CB -0.146 29.579 29.700 0.041 0.000 0.746 31 E HN 0.761 nan 8.360 nan 0.000 0.452 32 E N 0.053 120.322 120.200 0.114 0.000 2.106 32 E HA -0.152 4.203 4.350 0.008 0.000 0.192 32 E C 2.280 178.877 176.600 -0.005 0.000 0.984 32 E CA 0.703 57.225 56.400 0.203 0.000 0.806 32 E CB -0.002 29.969 29.700 0.450 0.000 0.750 32 E HN 0.194 nan 8.360 nan 0.000 0.458 33 R N 0.908 121.386 120.500 -0.036 0.000 2.096 33 R HA -0.131 4.213 4.340 0.008 0.000 0.235 33 R C 2.364 178.620 176.300 -0.073 0.000 1.127 33 R CA 1.198 57.229 56.100 -0.116 0.000 0.968 33 R CB -0.178 29.970 30.300 -0.254 0.000 0.861 33 R HN 0.032 nan 8.270 nan 0.000 0.440 34 K N 1.317 121.677 120.400 -0.067 0.000 2.025 34 K HA -0.171 4.154 4.320 0.008 0.000 0.207 34 K C 1.770 178.282 176.600 -0.147 0.000 1.049 34 K CA 1.519 57.766 56.287 -0.067 0.000 0.933 34 K CB 0.100 32.579 32.500 -0.035 0.000 0.714 34 K HN 0.175 nan 8.250 nan 0.000 0.438 35 E N 0.832 120.913 120.200 -0.197 0.000 2.077 35 E HA -0.218 4.137 4.350 0.008 0.000 0.193 35 E C 2.122 178.336 176.600 -0.644 0.000 0.989 35 E CA 1.191 57.387 56.400 -0.340 0.000 0.800 35 E CB -0.125 29.413 29.700 -0.270 0.000 0.746 35 E HN 0.311 nan 8.360 nan 0.000 0.452 36 L N 0.996 121.724 121.223 -0.824 0.000 2.046 36 L HA -0.204 4.141 4.340 0.008 0.000 0.208 36 L C 2.454 179.047 176.870 -0.463 0.000 1.077 36 L CA 1.360 55.693 54.840 -0.844 0.000 0.747 36 L CB -0.032 41.561 42.059 -0.776 0.000 0.896 36 L HN 0.012 nan 8.230 nan 0.000 0.432 37 R N -1.073 119.197 120.500 -0.384 0.000 2.096 37 R HA -0.143 4.202 4.340 0.008 0.000 0.235 37 R C 2.108 178.359 176.300 -0.081 0.000 1.127 37 R CA 1.902 57.837 56.100 -0.276 0.000 0.968 37 R CB -0.736 29.460 30.300 -0.172 0.000 0.861 37 R HN 0.417 nan 8.270 nan 0.000 0.440 38 T N 1.137 115.620 114.554 -0.117 0.000 2.708 38 T HA -0.165 4.189 4.350 0.008 0.000 0.266 38 T C 1.840 176.508 174.700 -0.053 0.000 1.037 38 T CA 1.207 63.267 62.100 -0.066 0.000 1.146 38 T CB -0.097 68.722 68.868 -0.081 0.000 0.865 38 T HN 0.338 nan 8.240 nan 0.000 0.435 39 Q N -0.380 119.353 119.800 -0.111 0.000 2.119 39 Q HA -0.019 4.325 4.340 0.008 0.000 0.201 39 Q C 2.071 178.060 176.000 -0.019 0.000 0.972 39 Q CA 0.998 56.758 55.803 -0.072 0.000 0.847 39 Q CB -0.313 28.363 28.738 -0.103 0.000 0.903 39 Q HN 0.532 nan 8.270 nan 0.000 0.433 40 F N 1.781 121.641 119.950 -0.150 0.000 2.126 40 F HA -0.299 4.233 4.527 0.008 0.000 0.299 40 F C 2.537 178.293 175.800 -0.074 0.000 1.096 40 F CA 2.026 59.968 58.000 -0.098 0.000 1.255 40 F CB 0.014 38.962 39.000 -0.087 0.000 0.997 40 F HN 0.048 nan 8.300 nan 0.000 0.479 41 Q N -0.099 119.797 119.800 0.161 0.000 2.083 41 Q HA -0.222 4.123 4.340 0.008 0.000 0.198 41 Q C 1.903 177.870 176.000 -0.056 0.000 0.969 41 Q CA 1.868 57.707 55.803 0.061 0.000 0.838 41 Q CB -0.333 28.465 28.738 0.099 0.000 0.900 41 Q HN 0.532 nan 8.270 nan 0.000 0.436 42 D N -0.938 119.434 120.400 -0.048 0.000 2.123 42 D HA -0.155 4.489 4.640 0.008 0.000 0.196 42 D C 1.525 177.766 176.300 -0.098 0.000 0.992 42 D CA 1.983 55.946 54.000 -0.060 0.000 0.833 42 D CB -0.002 40.773 40.800 -0.042 0.000 0.954 42 D HN 0.236 nan 8.370 nan 0.000 0.455 43 T N -1.743 112.727 114.554 -0.140 0.000 2.851 43 T HA -0.088 4.267 4.350 0.008 0.000 0.262 43 T C 1.932 176.487 174.700 -0.240 0.000 1.043 43 T CA 1.882 63.879 62.100 -0.171 0.000 1.140 43 T CB -0.396 68.366 68.868 -0.176 0.000 0.872 43 T HN 0.380 nan 8.240 nan 0.000 0.446 44 T N -1.684 112.646 114.554 -0.373 0.000 3.037 44 T HA 0.409 4.764 4.350 0.008 0.000 0.251 44 T C 1.863 176.380 174.700 -0.306 0.000 1.079 44 T CA 0.931 62.768 62.100 -0.439 0.000 1.067 44 T CB 0.077 68.449 68.868 -0.827 0.000 0.948 44 T HN 0.493 nan 8.240 nan 0.000 0.496 45 G N 1.344 110.012 108.800 -0.220 0.000 2.179 45 G HA2 -0.193 3.772 3.960 0.008 0.000 0.260 45 G HA3 -0.193 3.772 3.960 0.008 0.000 0.260 45 G C -0.125 174.707 174.900 -0.114 0.000 0.977 45 G CA 0.284 45.300 45.100 -0.139 0.000 0.641 45 G HN 0.653 nan 8.290 nan 0.000 0.533 46 L N 0.817 121.955 121.223 -0.142 0.000 2.313 46 L HA 0.514 4.859 4.340 0.008 0.000 0.283 46 L C 0.537 177.490 176.870 0.139 0.000 1.013 46 L CA -0.992 53.816 54.840 -0.053 0.000 0.816 46 L CB 1.702 43.620 42.059 -0.236 0.000 1.236 46 L HN 0.066 nan 8.230 nan 0.000 0.419 47 E N 2.066 122.336 120.200 0.116 0.000 2.366 47 E HA -0.084 4.270 4.350 0.008 0.000 0.266 47 E C 0.381 177.082 176.600 0.168 0.000 1.015 47 E CA 0.184 56.671 56.400 0.145 0.000 0.906 47 E CB 0.736 30.484 29.700 0.080 0.000 0.979 47 E HN 0.503 nan 8.360 nan 0.000 0.443 48 F N 5.624 125.563 119.950 -0.019 0.000 2.102 48 F HA -0.186 4.345 4.527 0.007 0.000 0.298 48 F C 1.805 177.477 175.800 -0.214 0.000 1.105 48 F CA 1.474 59.296 58.000 -0.297 0.000 1.239 48 F CB 0.055 38.714 39.000 -0.568 0.000 0.991 48 F HN 0.553 nan 8.300 nan 0.000 0.474 49 I N 0.034 120.568 120.570 -0.060 0.000 2.252 49 I HA -0.259 3.916 4.170 0.008 0.000 0.245 49 I C 2.670 178.694 176.117 -0.155 0.000 1.102 49 I CA 1.118 62.347 61.300 -0.118 0.000 1.385 49 I CB -1.017 37.012 38.000 0.048 0.000 1.064 49 I HN 0.223 nan 8.210 nan 0.000 0.414 50 A N 0.707 123.490 122.820 -0.061 0.000 1.933 50 A HA -0.250 4.075 4.320 0.008 0.000 0.218 50 A C 2.216 179.773 177.584 -0.045 0.000 1.175 50 A CA 1.385 53.400 52.037 -0.037 0.000 0.628 50 A CB -0.886 18.122 19.000 0.014 0.000 0.814 50 A HN 0.434 nan 8.150 nan 0.000 0.444 51 F N 0.258 120.078 119.950 -0.217 0.000 2.146 51 F HA -0.100 4.432 4.527 0.008 0.000 0.298 51 F C 1.899 177.497 175.800 -0.336 0.000 1.096 51 F CA 1.470 59.333 58.000 -0.227 0.000 1.275 51 F CB -0.381 38.517 39.000 -0.170 0.000 1.008 51 F HN 0.220 nan 8.300 nan 0.000 0.480 52 L N 0.491 121.359 121.223 -0.591 0.000 2.013 52 L HA -0.286 4.059 4.340 0.008 0.000 0.212 52 L C 2.364 179.005 176.870 -0.381 0.000 1.073 52 L CA 1.890 56.349 54.840 -0.635 0.000 0.753 52 L CB -0.523 41.080 42.059 -0.759 0.000 0.890 52 L HN 0.088 nan 8.230 nan 0.000 0.432 53 K N -0.413 119.829 120.400 -0.264 0.000 2.148 53 K HA -0.223 4.102 4.320 0.008 0.000 0.204 53 K C 2.172 178.673 176.600 -0.165 0.000 1.050 53 K CA 1.399 57.591 56.287 -0.159 0.000 0.942 53 K CB -0.102 32.337 32.500 -0.100 0.000 0.724 53 K HN 0.294 nan 8.250 nan 0.000 0.446 54 K N 0.685 120.960 120.400 -0.208 0.000 2.097 54 K HA -0.132 4.193 4.320 0.008 0.000 0.205 54 K C 1.928 178.381 176.600 -0.244 0.000 1.050 54 K CA 1.354 57.529 56.287 -0.187 0.000 0.938 54 K CB -0.003 32.407 32.500 -0.149 0.000 0.718 54 K HN 0.162 nan 8.250 nan 0.000 0.442 55 C N 0.728 119.792 119.300 -0.394 0.000 2.492 55 C HA 0.164 4.629 4.460 0.008 0.000 0.279 55 C C 0.905 175.770 174.990 -0.208 0.000 1.335 55 C CA -0.420 58.377 59.018 -0.368 0.000 1.734 55 C CB -0.199 27.194 27.740 -0.578 0.000 2.027 55 C HN 0.313 nan 8.230 nan 0.000 0.496 56 I N 2.194 122.665 120.570 -0.166 0.000 2.331 56 I HA 0.216 4.390 4.170 0.008 0.000 0.292 56 I C 0.209 176.312 176.117 -0.024 0.000 0.998 56 I CA -0.370 60.900 61.300 -0.051 0.000 1.267 56 I CB 0.311 38.337 38.000 0.043 0.000 1.386 56 I HN 0.266 nan 8.210 nan 0.000 0.476 57 K N 4.474 124.866 120.400 -0.013 0.000 2.414 57 K HA 0.010 4.334 4.320 0.008 0.000 0.272 57 K C 0.329 176.942 176.600 0.021 0.000 0.993 57 K CA -0.193 56.087 56.287 -0.011 0.000 0.964 57 K CB 0.425 32.913 32.500 -0.021 0.000 0.925 57 K HN 0.649 nan 8.250 nan 0.000 0.487 58 N N 0.256 118.958 118.700 0.005 0.000 2.479 58 N HA 0.358 5.102 4.740 0.008 0.000 0.257 58 N C 0.161 175.685 175.510 0.024 0.000 1.232 58 N CA 0.202 53.260 53.050 0.012 0.000 0.920 58 N CB 1.117 39.600 38.487 -0.006 0.000 1.105 58 N HN 0.652 nan 8.380 nan 0.000 0.444 59 G N 0.157 108.977 108.800 0.033 0.000 2.362 59 G HA2 0.039 4.004 3.960 0.008 0.000 0.288 59 G HA3 0.039 4.004 3.960 0.008 0.000 0.288 59 G C -2.491 172.443 174.900 0.056 0.000 1.305 59 G CA -0.415 44.704 45.100 0.031 0.000 0.910 59 G HN 0.447 nan 8.290 nan 0.000 0.518 60 P HA -0.085 nan 4.420 nan 0.000 0.219 60 P C 1.448 178.859 177.300 0.186 0.000 1.150 60 P CA 1.475 64.587 63.100 0.019 0.000 0.814 60 P CB 0.047 31.668 31.700 -0.132 0.000 0.787 61 Y N 1.737 122.154 120.300 0.196 0.000 2.145 61 Y HA -0.179 4.375 4.550 0.007 0.000 0.286 61 Y C 2.680 178.696 175.900 0.193 0.000 1.145 61 Y CA 1.959 60.227 58.100 0.280 0.000 1.148 61 Y CB -0.598 37.991 38.460 0.216 0.000 0.981 61 Y HN -0.090 nan 8.280 nan 0.000 0.507 62 E N -0.105 120.221 120.200 0.209 0.000 2.085 62 E HA -0.254 4.101 4.350 0.008 0.000 0.194 62 E C 1.621 178.229 176.600 0.014 0.000 0.994 62 E CA 1.667 58.115 56.400 0.080 0.000 0.801 62 E CB -0.155 29.593 29.700 0.081 0.000 0.743 62 E HN 0.547 nan 8.360 nan 0.000 0.453 63 D N 0.195 120.615 120.400 0.033 0.000 2.104 63 D HA -0.159 4.486 4.640 0.008 0.000 0.194 63 D C 1.951 178.252 176.300 0.003 0.000 0.994 63 D CA 0.950 54.959 54.000 0.014 0.000 0.830 63 D CB -0.480 40.328 40.800 0.012 0.000 0.959 63 D HN 0.104 nan 8.370 nan 0.000 0.452 64 V N 0.533 120.470 119.914 0.038 0.000 2.427 64 V HA -0.206 3.918 4.120 0.008 0.000 0.248 64 V C 2.127 178.190 176.094 -0.052 0.000 1.051 64 V CA 1.230 63.533 62.300 0.005 0.000 1.048 64 V CB -0.181 31.767 31.823 0.208 0.000 0.666 64 V HN 0.132 nan 8.190 nan 0.000 0.456 65 M N -0.334 119.278 119.600 0.021 0.000 2.123 65 M HA -0.039 4.445 4.480 0.008 0.000 0.263 65 M C 2.402 178.859 176.300 0.262 0.000 1.069 65 M CA 2.108 57.535 55.300 0.211 0.000 1.133 65 M CB -1.459 31.177 32.600 0.060 0.000 1.356 65 M HN 0.468 nan 8.290 nan 0.000 0.415 66 A N 0.134 123.017 122.820 0.104 0.000 1.930 66 A HA -0.097 4.227 4.320 0.008 0.000 0.217 66 A C 2.267 179.900 177.584 0.081 0.000 1.175 66 A CA 1.180 53.274 52.037 0.096 0.000 0.627 66 A CB -0.787 18.227 19.000 0.023 0.000 0.815 66 A HN 0.456 nan 8.150 nan 0.000 0.443 67 L N -0.977 120.243 121.223 -0.005 0.000 2.044 67 L HA -0.056 4.289 4.340 0.008 0.000 0.205 67 L C 2.845 179.643 176.870 -0.121 0.000 1.075 67 L CA 1.055 55.854 54.840 -0.068 0.000 0.747 67 L CB -0.800 41.186 42.059 -0.122 0.000 0.903 67 L HN 0.476 nan 8.230 nan 0.000 0.435 68 G N -0.978 107.661 108.800 -0.267 0.000 2.422 68 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 68 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 68 G C 1.182 175.996 174.900 -0.143 0.000 1.146 68 G CA 0.196 44.990 45.100 -0.510 0.000 0.769 68 G HN 0.362 nan 8.290 nan 0.000 0.547 69 W N 0.595 121.916 121.300 0.035 0.000 2.595 69 W HA 0.231 4.896 4.660 0.007 0.000 0.257 69 W C 0.940 177.481 176.519 0.036 0.000 1.267 69 W CA -0.070 57.334 57.345 0.098 0.000 1.300 69 W CB 0.315 29.912 29.460 0.228 0.000 1.120 69 W HN 0.002 nan 8.180 nan 0.000 0.618 70 D N -0.428 120.095 120.400 0.205 0.000 2.383 70 D HA 0.067 4.711 4.640 0.008 0.000 0.248 70 D C 0.197 176.526 176.300 0.050 0.000 1.170 70 D CA -0.596 53.477 54.000 0.121 0.000 0.977 70 D CB 0.720 41.563 40.800 0.072 0.000 1.120 70 D HN -0.040 nan 8.370 nan 0.000 0.481 71 C N 1.677 120.997 119.300 0.033 0.000 2.657 71 C HA 0.250 4.714 4.460 0.008 0.000 0.404 71 C C 1.834 176.817 174.990 -0.012 0.000 1.291 71 C CA -0.836 58.184 59.018 0.003 0.000 2.218 71 C CB -0.019 27.724 27.740 0.005 0.000 2.687 71 C HN 0.682 nan 8.230 nan 0.000 0.634 72 N N 0.701 119.384 118.700 -0.029 0.000 2.142 72 N HA -0.134 4.610 4.740 0.008 0.000 0.186 72 N C 1.546 177.043 175.510 -0.021 0.000 1.023 72 N CA 1.368 54.391 53.050 -0.045 0.000 0.852 72 N CB -0.008 38.448 38.487 -0.051 0.000 0.998 72 N HN 0.787 nan 8.380 nan 0.000 0.424 73 I N 0.836 121.406 120.570 -0.000 0.000 2.252 73 I HA -0.155 4.020 4.170 0.008 0.000 0.245 73 I C 2.631 178.761 176.117 0.020 0.000 1.102 73 I CA 0.756 62.066 61.300 0.017 0.000 1.385 73 I CB -1.545 36.468 38.000 0.023 0.000 1.064 73 I HN 0.156 nan 8.210 nan 0.000 0.414 74 S N 0.982 116.690 115.700 0.013 0.000 2.370 74 S HA -0.167 4.307 4.470 0.008 0.000 0.226 74 S C 2.279 176.886 174.600 0.012 0.000 1.033 74 S CA 1.568 59.777 58.200 0.015 0.000 1.011 74 S CB -0.156 63.052 63.200 0.014 0.000 0.852 74 S HN 0.458 nan 8.310 nan 0.000 0.457 75 A N 1.832 124.650 122.820 -0.003 0.000 1.883 75 A HA -0.105 4.219 4.320 0.008 0.000 0.217 75 A C 2.279 179.855 177.584 -0.014 0.000 1.186 75 A CA 1.559 53.583 52.037 -0.021 0.000 0.624 75 A CB -0.694 18.270 19.000 -0.060 0.000 0.822 75 A HN 0.643 nan 8.150 nan 0.000 0.444 76 R N -0.766 119.730 120.500 -0.006 0.000 2.081 76 R HA -0.094 4.251 4.340 0.008 0.000 0.235 76 R C 2.064 178.405 176.300 0.068 0.000 1.131 76 R CA 1.473 57.587 56.100 0.024 0.000 0.960 76 R CB -0.667 29.657 30.300 0.040 0.000 0.856 76 R HN 0.397 nan 8.270 nan 0.000 0.436 77 V N 2.086 122.050 119.914 0.083 0.000 2.287 77 V HA -0.283 3.841 4.120 0.008 0.000 0.248 77 V C 1.757 177.915 176.094 0.106 0.000 1.053 77 V CA 1.886 64.271 62.300 0.141 0.000 1.027 77 V CB -0.563 31.319 31.823 0.099 0.000 0.646 77 V HN 0.358 nan 8.190 nan 0.000 0.447 78 N N 0.137 118.867 118.700 0.050 0.000 2.120 78 N HA -0.129 4.616 4.740 0.008 0.000 0.188 78 N C 1.762 177.294 175.510 0.037 0.000 1.024 78 N CA 1.380 54.448 53.050 0.030 0.000 0.852 78 N CB -0.634 37.859 38.487 0.011 0.000 1.003 78 N HN 0.368 nan 8.380 nan 0.000 0.424 79 V N 1.905 121.841 119.914 0.036 0.000 2.295 79 V HA -0.171 3.954 4.120 0.008 0.000 0.246 79 V C 2.293 178.421 176.094 0.056 0.000 1.049 79 V CA 1.057 63.376 62.300 0.032 0.000 1.024 79 V CB -0.335 31.500 31.823 0.020 0.000 0.648 79 V HN 0.202 nan 8.190 nan 0.000 0.447 80 I N -0.291 120.338 120.570 0.098 0.000 2.179 80 I HA -0.169 4.006 4.170 0.008 0.000 0.242 80 I C 2.541 178.743 176.117 0.143 0.000 1.088 80 I CA 1.582 62.962 61.300 0.133 0.000 1.357 80 I CB -1.198 36.910 38.000 0.179 0.000 1.051 80 I HN 0.305 nan 8.210 nan 0.000 0.409 81 K N 0.971 121.467 120.400 0.161 0.000 2.032 81 K HA -0.210 4.114 4.320 0.008 0.000 0.209 81 K C 2.024 178.654 176.600 0.049 0.000 1.048 81 K CA 1.247 57.602 56.287 0.112 0.000 0.927 81 K CB -0.497 32.036 32.500 0.056 0.000 0.712 81 K HN 0.340 nan 8.250 nan 0.000 0.441 82 K N 0.608 121.025 120.400 0.029 0.000 2.057 82 K HA -0.077 4.248 4.320 0.008 0.000 0.207 82 K C 1.999 178.591 176.600 -0.013 0.000 1.049 82 K CA 1.256 57.545 56.287 0.003 0.000 0.931 82 K CB -0.074 32.425 32.500 -0.001 0.000 0.714 82 K HN 0.077 nan 8.250 nan 0.000 0.440 83 A N 0.766 123.578 122.820 -0.013 0.000 2.019 83 A HA -0.104 4.220 4.320 0.008 0.000 0.219 83 A C 1.883 179.412 177.584 -0.092 0.000 1.164 83 A CA 1.460 53.463 52.037 -0.057 0.000 0.644 83 A CB -0.272 18.694 19.000 -0.056 0.000 0.805 83 A HN 0.377 nan 8.150 nan 0.000 0.449 84 M N -1.674 117.899 119.600 -0.045 0.000 2.382 84 M HA 0.108 4.593 4.480 0.008 0.000 0.247 84 M C 1.819 178.097 176.300 -0.036 0.000 1.104 84 M CA 0.276 55.542 55.300 -0.056 0.000 1.030 84 M CB 0.191 32.797 32.600 0.010 0.000 1.424 84 M HN 0.412 nan 8.290 nan 0.000 0.486 85 K N 0.997 121.382 120.400 -0.025 0.000 2.032 85 K HA -0.120 4.204 4.320 0.008 0.000 0.209 85 K C 0.886 177.468 176.600 -0.030 0.000 1.048 85 K CA 1.280 57.556 56.287 -0.018 0.000 0.927 85 K CB 0.352 32.843 32.500 -0.016 0.000 0.712 85 K HN 0.343 nan 8.250 nan 0.000 0.441 86 N N -0.561 118.111 118.700 -0.046 0.000 3.100 86 N HA 0.106 4.851 4.740 0.008 0.000 0.309 86 N C -0.670 174.795 175.510 -0.074 0.000 1.404 86 N CA -0.378 52.642 53.050 -0.049 0.000 0.727 86 N CB -0.062 38.401 38.487 -0.040 0.000 1.627 86 N HN -0.211 nan 8.380 nan 0.000 0.464 87 V N 3.030 122.897 119.914 -0.078 0.000 2.599 87 V HA -0.003 4.122 4.120 0.008 0.000 0.300 87 V C 0.253 176.239 176.094 -0.180 0.000 1.034 87 V CA -0.256 61.980 62.300 -0.108 0.000 1.115 87 V CB -0.361 31.414 31.823 -0.079 0.000 0.934 87 V HN 0.355 nan 8.190 nan 0.000 0.485 88 N N 3.502 122.029 118.700 -0.288 0.000 2.411 88 N HA -0.029 4.716 4.740 0.008 0.000 0.261 88 N C -0.117 175.081 175.510 -0.520 0.000 1.248 88 N CA 0.155 52.912 53.050 -0.488 0.000 0.885 88 N CB 0.192 38.174 38.487 -0.842 0.000 1.062 88 N HN 0.686 nan 8.380 nan 0.000 0.471 89 D N 2.759 122.937 120.400 -0.370 0.000 2.468 89 D HA 0.098 4.742 4.640 0.008 0.000 0.218 89 D C 0.598 176.728 176.300 -0.284 0.000 1.155 89 D CA -0.417 53.436 54.000 -0.245 0.000 0.924 89 D CB -0.310 40.414 40.800 -0.126 0.000 1.029 89 D HN 0.341 nan 8.370 nan 0.000 0.515 90 F N 1.838 121.654 119.950 -0.223 0.000 2.216 90 F HA -0.106 4.425 4.527 0.007 0.000 0.300 90 F C 2.407 177.915 175.800 -0.486 0.000 1.085 90 F CA 0.603 58.325 58.000 -0.462 0.000 1.326 90 F CB 0.133 38.829 39.000 -0.507 0.000 1.027 90 F HN 0.252 nan 8.300 nan 0.000 0.497 91 R N 0.149 120.632 120.500 -0.027 0.000 2.091 91 R HA -0.179 4.166 4.340 0.008 0.000 0.238 91 R C 2.459 178.804 176.300 0.076 0.000 1.136 91 R CA 1.359 57.494 56.100 0.059 0.000 0.959 91 R CB -0.778 29.568 30.300 0.077 0.000 0.856 91 R HN 0.296 nan 8.270 nan 0.000 0.437 92 A N 1.099 123.935 122.820 0.025 0.000 1.897 92 A HA -0.089 4.235 4.320 0.008 0.000 0.215 92 A C 2.162 179.788 177.584 0.070 0.000 1.181 92 A CA 1.024 53.092 52.037 0.051 0.000 0.620 92 A CB -0.388 18.620 19.000 0.013 0.000 0.821 92 A HN 0.162 nan 8.150 nan 0.000 0.443 93 I N -0.958 119.615 120.570 0.006 0.000 2.226 93 I HA -0.298 3.877 4.170 0.008 0.000 0.245 93 I C 2.403 178.626 176.117 0.176 0.000 1.100 93 I CA 1.665 62.997 61.300 0.053 0.000 1.374 93 I CB -0.691 37.275 38.000 -0.057 0.000 1.057 93 I HN 0.460 nan 8.210 nan 0.000 0.413 94 H N 0.439 119.585 119.070 0.127 0.000 2.319 94 H HA -0.187 4.373 4.556 0.007 0.000 0.299 94 H C 1.885 177.290 175.328 0.130 0.000 1.092 94 H CA 1.166 57.279 56.048 0.109 0.000 1.302 94 H CB -0.009 29.814 29.762 0.102 0.000 1.373 94 H HN 0.314 nan 8.280 nan 0.000 0.497 95 D N 0.262 120.850 120.400 0.312 0.000 2.133 95 D HA -0.142 4.502 4.640 0.008 0.000 0.195 95 D C 2.310 178.847 176.300 0.395 0.000 0.997 95 D CA 0.880 55.096 54.000 0.359 0.000 0.840 95 D CB -0.394 40.639 40.800 0.387 0.000 0.947 95 D HN 0.157 nan 8.370 nan 0.000 0.452 96 V N 0.723 120.807 119.914 0.283 0.000 2.307 96 V HA -0.169 3.955 4.120 0.008 0.000 0.245 96 V C 2.568 178.773 176.094 0.185 0.000 1.045 96 V CA 1.753 64.195 62.300 0.236 0.000 1.024 96 V CB -0.366 31.551 31.823 0.156 0.000 0.651 96 V HN 0.211 nan 8.190 nan 0.000 0.449 97 V N -2.720 117.289 119.914 0.158 0.000 3.174 97 V HA 0.121 4.246 4.120 0.008 0.000 0.254 97 V C 1.926 178.016 176.094 -0.007 0.000 1.120 97 V CA 1.053 63.411 62.300 0.097 0.000 1.114 97 V CB -0.303 31.621 31.823 0.169 0.000 0.756 97 V HN 0.405 nan 8.190 nan 0.000 0.467 98 L N 0.083 121.291 121.223 -0.024 0.000 2.209 98 L HA 0.323 4.667 4.340 0.008 0.000 0.207 98 L C 1.212 177.811 176.870 -0.452 0.000 1.094 98 L CA 0.914 55.635 54.840 -0.198 0.000 0.790 98 L CB -0.018 41.961 42.059 -0.133 0.000 0.932 98 L HN 0.237 nan 8.230 nan 0.000 0.447 99 I N 1.223 121.644 120.570 -0.249 0.000 2.325 99 I HA 0.369 4.544 4.170 0.008 0.000 0.285 99 I C -0.180 175.886 176.117 -0.085 0.000 1.128 99 I CA -0.191 60.931 61.300 -0.298 0.000 1.261 99 I CB 0.090 37.885 38.000 -0.341 0.000 1.529 99 I HN 0.019 nan 8.210 nan 0.000 0.557 100 A N 2.637 125.282 122.820 -0.291 0.000 2.532 100 A HA 0.575 4.899 4.320 0.008 0.000 0.296 100 A C 0.065 177.647 177.584 -0.003 0.000 1.058 100 A CA -0.633 51.396 52.037 -0.014 0.000 0.729 100 A CB 1.014 20.012 19.000 -0.004 0.000 1.285 100 A HN 0.451 nan 8.150 nan 0.000 0.396 101 T N 0.620 115.262 114.554 0.147 0.000 2.813 101 T HA 0.453 4.807 4.350 0.008 0.000 0.297 101 T C -1.617 173.125 174.700 0.069 0.000 1.036 101 T CA -0.858 61.328 62.100 0.144 0.000 1.044 101 T CB 0.373 69.326 68.868 0.142 0.000 0.993 101 T HN 0.244 nan 8.240 nan 0.000 0.535 102 P HA -0.082 nan 4.420 nan 0.000 0.216 102 P C 1.083 178.403 177.300 0.032 0.000 1.150 102 P CA 1.174 64.295 63.100 0.035 0.000 0.843 102 P CB -0.040 31.682 31.700 0.036 0.000 0.787 103 D N -0.687 119.737 120.400 0.041 0.000 2.144 103 D HA -0.148 4.496 4.640 0.008 0.000 0.200 103 D C 1.820 178.142 176.300 0.036 0.000 0.978 103 D CA 1.023 55.044 54.000 0.035 0.000 0.833 103 D CB -0.248 40.573 40.800 0.036 0.000 0.961 103 D HN 0.171 nan 8.370 nan 0.000 0.470 104 E N -0.230 120.001 120.200 0.051 0.000 2.106 104 E HA -0.184 4.171 4.350 0.008 0.000 0.192 104 E C 2.132 178.755 176.600 0.039 0.000 0.984 104 E CA 0.520 56.953 56.400 0.056 0.000 0.806 104 E CB -0.025 29.729 29.700 0.091 0.000 0.750 104 E HN 0.206 nan 8.360 nan 0.000 0.458 105 R N 0.859 121.374 120.500 0.026 0.000 2.073 105 R HA -0.174 4.170 4.340 0.008 0.000 0.234 105 R C 2.387 178.682 176.300 -0.007 0.000 1.134 105 R CA 1.133 57.235 56.100 0.002 0.000 0.952 105 R CB -0.275 30.020 30.300 -0.008 0.000 0.850 105 R HN 0.153 nan 8.270 nan 0.000 0.433 106 L N 1.483 122.707 121.223 0.002 0.000 2.046 106 L HA -0.133 4.211 4.340 0.008 0.000 0.208 106 L C 1.879 178.752 176.870 0.006 0.000 1.077 106 L CA 1.898 56.738 54.840 -0.000 0.000 0.747 106 L CB -0.307 41.756 42.059 0.006 0.000 0.896 106 L HN 0.112 nan 8.230 nan 0.000 0.432 107 K N -0.903 119.506 120.400 0.015 0.000 2.097 107 K HA -0.171 4.153 4.320 0.008 0.000 0.206 107 K C 2.025 178.640 176.600 0.025 0.000 1.049 107 K CA 1.517 57.816 56.287 0.020 0.000 0.933 107 K CB -0.444 32.070 32.500 0.023 0.000 0.717 107 K HN 0.272 nan 8.250 nan 0.000 0.442 108 L N 1.224 122.461 121.223 0.024 0.000 2.017 108 L HA -0.138 4.206 4.340 0.008 0.000 0.208 108 L C 2.225 179.114 176.870 0.032 0.000 1.073 108 L CA 1.888 56.747 54.840 0.032 0.000 0.745 108 L CB -0.711 41.357 42.059 0.016 0.000 0.894 108 L HN 0.111 nan 8.230 nan 0.000 0.432 109 A N -0.989 121.824 122.820 -0.013 0.000 1.908 109 A HA -0.288 4.036 4.320 0.008 0.000 0.218 109 A C 2.205 179.812 177.584 0.038 0.000 1.181 109 A CA 2.071 54.092 52.037 -0.026 0.000 0.627 109 A CB -0.660 18.305 19.000 -0.059 0.000 0.818 109 A HN 0.693 nan 8.150 nan 0.000 0.445 110 Q N -0.845 118.972 119.800 0.028 0.000 2.046 110 Q HA -0.052 4.292 4.340 0.008 0.000 0.200 110 Q C 2.452 178.476 176.000 0.041 0.000 0.975 110 Q CA 1.379 57.200 55.803 0.029 0.000 0.836 110 Q CB -0.371 28.378 28.738 0.017 0.000 0.896 110 Q HN 0.681 nan 8.270 nan 0.000 0.428 111 A N 0.055 122.905 122.820 0.050 0.000 1.930 111 A HA -0.208 4.117 4.320 0.008 0.000 0.217 111 A C 1.880 179.498 177.584 0.057 0.000 1.175 111 A CA 1.194 53.258 52.037 0.044 0.000 0.627 111 A CB -0.791 18.236 19.000 0.044 0.000 0.815 111 A HN 0.506 nan 8.150 nan 0.000 0.443 112 Y N 0.613 120.892 120.300 -0.034 0.000 2.200 112 Y HA -0.208 4.346 4.550 0.008 0.000 0.290 112 Y C 2.369 178.244 175.900 -0.042 0.000 1.137 112 Y CA 2.378 60.452 58.100 -0.042 0.000 1.163 112 Y CB -0.079 38.341 38.460 -0.066 0.000 0.988 112 Y HN 0.264 nan 8.280 nan 0.000 0.518 113 K N 0.892 121.368 120.400 0.128 0.000 2.057 113 K HA -0.222 4.103 4.320 0.008 0.000 0.207 113 K C 1.972 178.551 176.600 -0.034 0.000 1.049 113 K CA 1.982 58.294 56.287 0.042 0.000 0.931 113 K CB -0.447 32.085 32.500 0.054 0.000 0.714 113 K HN 0.355 nan 8.250 nan 0.000 0.440 114 E N 0.617 120.801 120.200 -0.025 0.000 2.110 114 E HA -0.177 4.177 4.350 0.008 0.000 0.193 114 E C 1.848 178.406 176.600 -0.070 0.000 0.988 114 E CA 1.687 58.065 56.400 -0.036 0.000 0.804 114 E CB -0.119 29.570 29.700 -0.019 0.000 0.745 114 E HN 0.372 nan 8.360 nan 0.000 0.458 115 K N -0.900 119.434 120.400 -0.111 0.000 2.044 115 K HA -0.051 4.273 4.320 0.008 0.000 0.204 115 K C 1.971 178.459 176.600 -0.186 0.000 1.049 115 K CA 1.752 57.955 56.287 -0.141 0.000 0.945 115 K CB -0.201 32.204 32.500 -0.160 0.000 0.724 115 K HN 0.280 nan 8.250 nan 0.000 0.440 116 T N -4.071 110.309 114.554 -0.289 0.000 3.037 116 T HA 0.231 4.586 4.350 0.008 0.000 0.251 116 T C 1.424 176.025 174.700 -0.164 0.000 1.079 116 T CA 0.519 62.442 62.100 -0.295 0.000 1.067 116 T CB 0.402 68.934 68.868 -0.561 0.000 0.948 116 T HN 0.391 nan 8.240 nan 0.000 0.496 117 G N 1.610 110.337 108.800 -0.121 0.000 2.184 117 G HA2 -0.237 3.727 3.960 0.008 0.000 0.264 117 G HA3 -0.237 3.727 3.960 0.008 0.000 0.264 117 G C -0.163 174.720 174.900 -0.028 0.000 0.975 117 G CA 0.120 45.185 45.100 -0.059 0.000 0.642 117 G HN 0.673 nan 8.290 nan 0.000 0.536 118 N N 1.105 119.791 118.700 -0.023 0.000 2.370 118 N HA 0.498 5.243 4.740 0.008 0.000 0.303 118 N C -0.936 174.657 175.510 0.138 0.000 1.103 118 N CA -0.783 52.299 53.050 0.054 0.000 0.848 118 N CB 1.146 39.685 38.487 0.087 0.000 1.235 118 N HN 0.080 nan 8.380 nan 0.000 0.496 119 D N 1.244 121.699 120.400 0.091 0.000 2.425 119 D HA -0.025 4.619 4.640 0.008 0.000 0.247 119 D C 1.412 177.712 176.300 0.000 0.000 1.147 119 D CA -0.315 53.717 54.000 0.055 0.000 0.879 119 D CB 1.168 41.964 40.800 -0.007 0.000 1.179 119 D HN 0.362 nan 8.370 nan 0.000 0.456 120 L N 3.890 125.006 121.223 -0.178 0.000 2.013 120 L HA -0.214 4.130 4.340 0.008 0.000 0.212 120 L C 1.943 178.374 176.870 -0.731 0.000 1.073 120 L CA 1.639 56.035 54.840 -0.740 0.000 0.753 120 L CB -0.637 40.867 42.059 -0.925 0.000 0.890 120 L HN 0.466 nan 8.230 nan 0.000 0.432 121 L N -0.762 120.165 121.223 -0.494 0.000 2.083 121 L HA -0.223 4.122 4.340 0.008 0.000 0.209 121 L C 2.497 179.272 176.870 -0.158 0.000 1.083 121 L CA 1.937 56.562 54.840 -0.358 0.000 0.752 121 L CB -0.834 41.119 42.059 -0.176 0.000 0.899 121 L HN 0.474 nan 8.230 nan 0.000 0.433 122 Q N -0.466 119.279 119.800 -0.092 0.000 2.119 122 Q HA -0.187 4.157 4.340 0.008 0.000 0.201 122 Q C 1.836 177.856 176.000 0.033 0.000 0.972 122 Q CA 1.880 57.681 55.803 -0.002 0.000 0.847 122 Q CB -0.258 28.488 28.738 0.013 0.000 0.903 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 D N -0.885 119.526 120.400 0.018 0.000 2.144 123 D HA -0.122 4.522 4.640 0.008 0.000 0.200 123 D C 1.365 177.778 176.300 0.189 0.000 0.978 123 D CA 0.729 54.789 54.000 0.099 0.000 0.833 123 D CB -0.166 40.721 40.800 0.144 0.000 0.961 123 D HN 0.228 nan 8.370 nan 0.000 0.470 124 F N 0.786 120.646 119.950 -0.150 0.000 2.102 124 F HA -0.134 4.398 4.527 0.009 0.000 0.298 124 F C 2.529 178.259 175.800 -0.116 0.000 1.105 124 F CA 0.231 58.074 58.000 -0.261 0.000 1.239 124 F CB -1.150 37.504 39.000 -0.577 0.000 0.991 124 F HN -0.140 nan 8.300 nan 0.000 0.474 125 V N 0.049 120.074 119.914 0.185 0.000 2.287 125 V HA -0.282 3.842 4.120 0.008 0.000 0.248 125 V C 2.127 178.323 176.094 0.170 0.000 1.053 125 V CA 2.171 64.626 62.300 0.258 0.000 1.027 125 V CB -0.505 31.420 31.823 0.169 0.000 0.646 125 V HN 0.227 nan 8.190 nan 0.000 0.447 126 D N -0.877 119.596 120.400 0.121 0.000 2.194 126 D HA -0.089 4.556 4.640 0.008 0.000 0.204 126 D C 2.166 178.514 176.300 0.079 0.000 0.964 126 D CA 1.051 55.104 54.000 0.087 0.000 0.846 126 D CB 0.120 40.962 40.800 0.070 0.000 0.962 126 D HN 0.547 nan 8.370 nan 0.000 0.490 127 Q N -0.612 119.242 119.800 0.090 0.000 2.214 127 Q HA 0.283 4.627 4.340 0.008 0.000 0.229 127 Q C 0.191 176.212 176.000 0.035 0.000 0.835 127 Q CA 0.085 55.920 55.803 0.053 0.000 0.953 127 Q CB 1.949 30.715 28.738 0.046 0.000 1.131 127 Q HN 0.144 nan 8.270 nan 0.000 0.501 128 I N 2.457 123.080 120.570 0.088 0.000 2.537 128 I HA 0.315 4.489 4.170 0.008 0.000 0.276 128 I C -2.502 173.716 176.117 0.168 0.000 1.063 128 I CA -2.163 59.210 61.300 0.122 0.000 1.144 128 I CB 1.334 39.380 38.000 0.076 0.000 1.252 128 I HN -0.224 nan 8.210 nan 0.000 0.480 129 P HA 0.083 nan 4.420 nan 0.000 0.267 129 P C -0.454 176.780 177.300 -0.110 0.000 1.200 129 P CA -0.054 63.042 63.100 -0.005 0.000 0.772 129 P CB 0.631 32.336 31.700 0.008 0.000 0.855 130 L N 3.008 124.079 121.223 -0.254 0.000 2.334 130 L HA 0.195 4.540 4.340 0.008 0.000 0.286 130 L C 1.320 178.028 176.870 -0.270 0.000 1.108 130 L CA 0.272 54.802 54.840 -0.516 0.000 0.875 130 L CB -0.254 41.345 42.059 -0.767 0.000 1.246 130 L HN 0.605 nan 8.230 nan 0.000 0.439 131 T N -2.965 111.490 114.554 -0.165 0.000 3.388 131 T HA 0.119 4.474 4.350 0.008 0.000 0.254 131 T C 0.762 175.521 174.700 0.098 0.000 1.002 131 T CA 0.282 62.397 62.100 0.025 0.000 1.164 131 T CB 0.195 69.068 68.868 0.009 0.000 1.184 131 T HN 0.412 nan 8.240 nan 0.000 0.399 132 S N 1.120 116.803 115.700 -0.029 0.000 2.693 132 S HA 0.773 5.248 4.470 0.008 0.000 0.276 132 S C 1.734 176.312 174.600 -0.037 0.000 1.192 132 S CA -0.284 57.846 58.200 -0.117 0.000 0.994 132 S CB 1.093 64.175 63.200 -0.196 0.000 1.012 132 S HN 0.689 nan 8.310 nan 0.000 0.550 133 A N 1.317 124.033 122.820 -0.173 0.000 1.917 133 A HA 0.041 4.366 4.320 0.008 0.000 0.219 133 A C 2.384 179.876 177.584 -0.153 0.000 1.182 133 A CA 2.092 54.071 52.037 -0.096 0.000 0.633 133 A CB -1.767 17.062 19.000 -0.285 0.000 0.819 133 A HN 1.368 nan 8.150 nan 0.000 0.448 134 A N 0.298 122.941 122.820 -0.295 0.000 1.908 134 A HA -0.145 4.180 4.320 0.008 0.000 0.218 134 A C 2.548 179.851 177.584 -0.468 0.000 1.181 134 A CA 2.627 54.421 52.037 -0.405 0.000 0.627 134 A CB -1.045 17.438 19.000 -0.862 0.000 0.818 134 A HN 1.055 nan 8.150 nan 0.000 0.445 135 S N -1.440 113.957 115.700 -0.505 0.000 2.368 135 S HA -0.192 4.282 4.470 0.008 0.000 0.224 135 S C 1.914 176.450 174.600 -0.107 0.000 1.029 135 S CA 1.407 59.458 58.200 -0.248 0.000 0.988 135 S CB -0.943 62.131 63.200 -0.210 0.000 0.838 135 S HN 0.558 nan 8.310 nan 0.000 0.462 136 Y N 1.967 122.228 120.300 -0.065 0.000 2.207 136 Y HA 0.014 4.568 4.550 0.007 0.000 0.287 136 Y C 2.387 178.294 175.900 0.012 0.000 1.156 136 Y CA 1.230 59.318 58.100 -0.019 0.000 1.182 136 Y CB -0.475 37.967 38.460 -0.031 0.000 0.979 136 Y HN 0.202 nan 8.280 nan 0.000 0.521 137 L N -1.553 119.720 121.223 0.083 0.000 2.042 137 L HA -0.317 4.028 4.340 0.008 0.000 0.210 137 L C 2.447 179.363 176.870 0.077 0.000 1.076 137 L CA 1.157 55.992 54.840 -0.008 0.000 0.749 137 L CB -0.721 41.186 42.059 -0.253 0.000 0.893 137 L HN 0.365 nan 8.230 nan 0.000 0.432 138 C N -1.275 118.098 119.300 0.122 0.000 2.436 138 C HA -0.188 4.277 4.460 0.008 0.000 0.277 138 C C 2.721 177.827 174.990 0.194 0.000 1.241 138 C CA 0.519 59.578 59.018 0.069 0.000 1.721 138 C CB -1.206 26.367 27.740 -0.277 0.000 2.043 138 C HN 0.499 nan 8.230 nan 0.000 0.472 139 H N 0.223 119.356 119.070 0.105 0.000 2.326 139 H HA -0.030 4.531 4.556 0.007 0.000 0.301 139 H C 2.247 177.666 175.328 0.153 0.000 1.081 139 H CA 1.373 57.535 56.048 0.192 0.000 1.334 139 H CB -0.311 29.500 29.762 0.081 0.000 1.385 139 H HN 0.442 nan 8.280 nan 0.000 0.504 140 L N 0.318 121.696 121.223 0.258 0.000 2.156 140 L HA -0.073 4.272 4.340 0.008 0.000 0.208 140 L C 2.941 179.871 176.870 0.101 0.000 1.095 140 L CA 0.579 55.517 54.840 0.165 0.000 0.770 140 L CB -0.462 41.684 42.059 0.144 0.000 0.914 140 L HN 0.213 nan 8.230 nan 0.000 0.439 141 A N 1.281 124.156 122.820 0.092 0.000 1.940 141 A HA -0.216 4.108 4.320 0.008 0.000 0.219 141 A C 2.156 179.765 177.584 0.041 0.000 1.176 141 A CA 2.121 54.183 52.037 0.041 0.000 0.631 141 A CB -0.679 18.345 19.000 0.040 0.000 0.814 141 A HN 0.606 nan 8.150 nan 0.000 0.446 142 I N -4.896 115.719 120.570 0.076 0.000 3.427 142 I HA 0.133 4.308 4.170 0.008 0.000 0.288 142 I C 2.080 178.206 176.117 0.015 0.000 1.249 142 I CA 0.637 61.948 61.300 0.018 0.000 1.421 142 I CB -0.040 37.929 38.000 -0.052 0.000 1.086 142 I HN 0.061 nan 8.210 nan 0.000 0.448 143 R N 0.896 121.428 120.500 0.053 0.000 2.128 143 R HA 0.243 4.588 4.340 0.008 0.000 0.211 143 R C 0.270 176.595 176.300 0.042 0.000 1.067 143 R CA 0.371 56.502 56.100 0.052 0.000 1.010 143 R CB 0.274 30.627 30.300 0.089 0.000 0.922 143 R HN 0.343 nan 8.270 nan 0.000 0.457 144 E N 1.125 121.351 120.200 0.043 0.000 2.202 144 E HA 0.244 4.599 4.350 0.008 0.000 0.272 144 E C -0.751 175.862 176.600 0.022 0.000 0.951 144 E CA -0.532 55.889 56.400 0.035 0.000 0.813 144 E CB 1.527 31.251 29.700 0.039 0.000 1.151 144 E HN 0.074 nan 8.360 nan 0.000 0.398 145 N N 1.038 119.751 118.700 0.022 0.000 2.502 145 N HA 0.388 5.132 4.740 0.008 0.000 0.280 145 N C -0.314 175.209 175.510 0.020 0.000 1.223 145 N CA -0.564 52.498 53.050 0.020 0.000 0.966 145 N CB 1.140 39.640 38.487 0.021 0.000 1.203 145 N HN 0.127 nan 8.380 nan 0.000 0.565 146 R N -0.030 120.484 120.500 0.023 0.000 2.294 146 R HA 0.508 4.852 4.340 0.008 0.000 0.319 146 R C -0.356 175.960 176.300 0.028 0.000 0.984 146 R CA -0.544 55.571 56.100 0.025 0.000 0.861 146 R CB 1.007 31.325 30.300 0.029 0.000 1.104 146 R HN 0.658 nan 8.270 nan 0.000 0.451 147 T N 0.218 114.790 114.554 0.029 0.000 2.933 147 T HA 0.452 4.807 4.350 0.008 0.000 0.305 147 T C -2.805 171.914 174.700 0.032 0.000 1.092 147 T CA -2.486 59.630 62.100 0.028 0.000 1.008 147 T CB 2.249 71.132 68.868 0.024 0.000 1.102 147 T HN 0.182 nan 8.240 nan 0.000 0.469 148 P HA 0.410 nan 4.420 nan 0.000 0.271 148 P C 0.192 177.509 177.300 0.028 0.000 1.218 148 P CA -0.566 62.553 63.100 0.032 0.000 0.780 148 P CB 0.701 32.417 31.700 0.026 0.000 0.901 149 R N 1.493 122.011 120.500 0.031 0.000 2.344 149 R HA 0.240 4.585 4.340 0.008 0.000 0.209 149 R C 1.156 177.469 176.300 0.021 0.000 0.886 149 R CA 0.422 56.537 56.100 0.025 0.000 1.040 149 R CB 0.014 30.331 30.300 0.029 0.000 1.114 149 R HN 0.764 nan 8.270 nan 0.000 0.547 150 G N 1.968 110.781 108.800 0.022 0.000 2.225 150 G HA2 -0.293 3.672 3.960 0.008 0.000 0.267 150 G HA3 -0.293 3.672 3.960 0.008 0.000 0.267 150 G C 0.158 175.066 174.900 0.014 0.000 1.024 150 G CA 0.754 45.864 45.100 0.017 0.000 0.784 150 G HN 0.420 nan 8.290 nan 0.000 0.507 151 S N -1.823 113.887 115.700 0.017 0.000 2.474 151 S HA 0.522 4.997 4.470 0.008 0.000 0.224 151 S C 1.225 175.833 174.600 0.014 0.000 1.209 151 S CA 0.317 58.525 58.200 0.013 0.000 1.212 151 S CB 1.199 64.406 63.200 0.012 0.000 1.137 151 S HN 0.430 nan 8.310 nan 0.000 0.446 152 V N 1.492 121.415 119.914 0.014 0.000 2.307 152 V HA -0.138 3.987 4.120 0.008 0.000 0.245 152 V C 3.001 179.098 176.094 0.006 0.000 1.045 152 V CA 2.410 64.717 62.300 0.011 0.000 1.024 152 V CB -1.177 30.653 31.823 0.012 0.000 0.651 152 V HN 0.784 nan 8.190 nan 0.000 0.449 153 A N 0.772 123.594 122.820 0.003 0.000 1.877 153 A HA -0.215 4.110 4.320 0.008 0.000 0.216 153 A C 2.548 180.132 177.584 -0.001 0.000 1.186 153 A CA 2.413 54.448 52.037 -0.004 0.000 0.620 153 A CB -0.838 18.157 19.000 -0.009 0.000 0.822 153 A HN 0.681 nan 8.150 nan 0.000 0.443 154 S N 0.033 115.733 115.700 0.000 0.000 2.402 154 S HA -0.160 4.315 4.470 0.008 0.000 0.229 154 S C 1.361 175.969 174.600 0.014 0.000 1.021 154 S CA 1.385 59.585 58.200 -0.000 0.000 0.974 154 S CB -0.482 62.715 63.200 -0.006 0.000 0.800 154 S HN 0.493 nan 8.310 nan 0.000 0.484 155 D N 2.516 122.928 120.400 0.021 0.000 2.117 155 D HA 0.104 4.749 4.640 0.008 0.000 0.198 155 D C 2.281 178.614 176.300 0.054 0.000 0.982 155 D CA 1.382 55.404 54.000 0.036 0.000 0.828 155 D CB -0.717 40.106 40.800 0.038 0.000 0.967 155 D HN 0.536 nan 8.370 nan 0.000 0.464 156 A N 1.217 124.067 122.820 0.049 0.000 1.940 156 A HA -0.192 4.132 4.320 0.008 0.000 0.219 156 A C 2.039 179.699 177.584 0.127 0.000 1.176 156 A CA 1.296 53.396 52.037 0.104 0.000 0.631 156 A CB -0.320 18.718 19.000 0.063 0.000 0.814 156 A HN 0.057 nan 8.150 nan 0.000 0.446 157 E N -0.172 120.062 120.200 0.056 0.000 2.106 157 E HA -0.102 4.252 4.350 0.008 0.000 0.192 157 E C 2.193 178.846 176.600 0.089 0.000 0.984 157 E CA 1.200 57.627 56.400 0.044 0.000 0.806 157 E CB -0.449 29.253 29.700 0.003 0.000 0.750 157 E HN 0.413 nan 8.360 nan 0.000 0.458 158 V N 1.674 121.636 119.914 0.080 0.000 2.343 158 V HA -0.248 3.876 4.120 0.008 0.000 0.247 158 V C 2.525 178.703 176.094 0.140 0.000 1.051 158 V CA 1.375 63.731 62.300 0.093 0.000 1.036 158 V CB -0.510 31.346 31.823 0.055 0.000 0.654 158 V HN 0.211 nan 8.190 nan 0.000 0.451 159 L N -0.162 121.155 121.223 0.157 0.000 2.046 159 L HA -0.212 4.132 4.340 0.008 0.000 0.208 159 L C 2.595 179.669 176.870 0.340 0.000 1.077 159 L CA 2.060 57.017 54.840 0.194 0.000 0.747 159 L CB -0.660 41.471 42.059 0.120 0.000 0.896 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 K N -0.368 120.245 120.400 0.356 0.000 2.026 160 K HA -0.281 4.043 4.320 0.008 0.000 0.208 160 K C 2.222 178.892 176.600 0.117 0.000 1.048 160 K CA 1.802 58.197 56.287 0.180 0.000 0.929 160 K CB -0.163 32.298 32.500 -0.065 0.000 0.713 160 K HN 0.255 nan 8.250 nan 0.000 0.439 161 H N 0.793 119.885 119.070 0.036 0.000 2.321 161 H HA -0.039 4.523 4.556 0.009 0.000 0.300 161 H C 1.812 177.142 175.328 0.003 0.000 1.087 161 H CA 2.301 58.352 56.048 0.004 0.000 1.319 161 H CB -0.000 29.758 29.762 -0.007 0.000 1.379 161 H HN 0.311 nan 8.280 nan 0.000 0.501 162 N N -0.196 118.511 118.700 0.010 0.000 2.250 162 N HA -0.074 4.670 4.740 0.008 0.000 0.181 162 N C 1.950 177.425 175.510 -0.059 0.000 1.017 162 N CA 1.136 54.148 53.050 -0.064 0.000 0.866 162 N CB 0.120 38.619 38.487 0.019 0.000 0.985 162 N HN 0.371 nan 8.380 nan 0.000 0.429 163 L N 0.224 121.466 121.223 0.033 0.000 2.209 163 L HA 0.096 4.441 4.340 0.008 0.000 0.207 163 L C 1.856 178.736 176.870 0.016 0.000 1.094 163 L CA 0.704 55.578 54.840 0.056 0.000 0.790 163 L CB 0.015 42.154 42.059 0.133 0.000 0.932 163 L HN 0.069 nan 8.230 nan 0.000 0.447 164 I N -1.546 119.025 120.570 0.000 0.000 3.443 164 I HA -0.009 4.165 4.170 0.008 0.000 0.277 164 I C 1.497 177.561 176.117 -0.090 0.000 1.169 164 I CA 0.277 61.560 61.300 -0.027 0.000 1.419 164 I CB 0.096 38.089 38.000 -0.012 0.000 1.331 164 I HN 0.044 nan 8.210 nan 0.000 0.458 165 D N 1.833 122.146 120.400 -0.145 0.000 2.216 165 D HA 0.135 4.779 4.640 0.008 0.000 0.208 165 D C 1.064 177.213 176.300 -0.252 0.000 0.960 165 D CA 0.479 54.375 54.000 -0.174 0.000 0.861 165 D CB -0.003 40.722 40.800 -0.125 0.000 0.985 165 D HN 0.164 nan 8.370 nan 0.000 0.493 166 A N 1.305 123.870 122.820 -0.425 0.000 2.425 166 A HA 0.036 4.360 4.320 0.008 0.000 0.242 166 A C 0.911 178.376 177.584 -0.198 0.000 1.077 166 A CA -0.201 51.609 52.037 -0.379 0.000 0.781 166 A CB 0.445 19.172 19.000 -0.453 0.000 1.020 166 A HN -0.120 nan 8.150 nan 0.000 0.494 167 D N 0.237 120.558 120.400 -0.132 0.000 2.123 167 D HA -0.056 4.589 4.640 0.008 0.000 0.196 167 D C 0.174 176.410 176.300 -0.107 0.000 0.992 167 D CA 1.533 55.476 54.000 -0.094 0.000 0.833 167 D CB 0.215 40.978 40.800 -0.061 0.000 0.954 167 D HN 0.594 nan 8.370 nan 0.000 0.455 168 E N -0.183 119.942 120.200 -0.124 0.000 2.292 168 E HA 0.376 4.731 4.350 0.008 0.000 0.272 168 E C -2.518 173.953 176.600 -0.216 0.000 0.881 168 E CA -1.973 54.339 56.400 -0.146 0.000 0.754 168 E CB 2.224 31.866 29.700 -0.097 0.000 1.201 168 E HN -0.077 nan 8.360 nan 0.000 0.425 169 P HA 0.064 nan 4.420 nan 0.000 0.271 169 P C -0.297 176.696 177.300 -0.511 0.000 1.218 169 P CA -0.273 62.626 63.100 -0.336 0.000 0.780 169 P CB 0.561 32.107 31.700 -0.257 0.000 0.901 170 D N 1.513 121.736 120.400 -0.296 0.000 2.435 170 D HA -0.020 4.625 4.640 0.008 0.000 0.230 170 D C 1.033 177.175 176.300 -0.263 0.000 1.215 170 D CA 0.039 53.880 54.000 -0.265 0.000 0.947 170 D CB -0.057 40.669 40.800 -0.123 0.000 1.048 170 D HN 0.317 nan 8.370 nan 0.000 0.512 171 H N 2.555 121.592 119.070 -0.055 0.000 2.352 171 H HA -0.150 4.410 4.556 0.007 0.000 0.299 171 H C 1.549 176.726 175.328 -0.252 0.000 1.097 171 H CA 1.322 57.335 56.048 -0.058 0.000 1.311 171 H CB 0.112 29.891 29.762 0.028 0.000 1.377 171 H HN 0.599 nan 8.280 nan 0.000 0.504 172 E N 0.955 120.899 120.200 -0.428 0.000 2.077 172 E HA -0.134 4.221 4.350 0.008 0.000 0.193 172 E C 2.412 178.845 176.600 -0.279 0.000 0.989 172 E CA 0.988 56.978 56.400 -0.684 0.000 0.800 172 E CB 0.007 29.179 29.700 -0.879 0.000 0.746 172 E HN 0.377 nan 8.360 nan 0.000 0.452 173 A N 0.480 123.192 122.820 -0.181 0.000 1.902 173 A HA -0.129 4.196 4.320 0.008 0.000 0.217 173 A C 2.396 179.948 177.584 -0.052 0.000 1.181 173 A CA 1.449 53.432 52.037 -0.091 0.000 0.623 173 A CB -0.606 18.357 19.000 -0.062 0.000 0.818 173 A HN 0.236 nan 8.150 nan 0.000 0.443 174 V N -0.508 119.380 119.914 -0.043 0.000 2.307 174 V HA -0.212 3.912 4.120 0.008 0.000 0.245 174 V C 2.580 178.657 176.094 -0.028 0.000 1.045 174 V CA 1.941 64.236 62.300 -0.009 0.000 1.024 174 V CB -0.727 31.115 31.823 0.032 0.000 0.651 174 V HN 0.367 nan 8.190 nan 0.000 0.449 175 V N 0.062 119.946 119.914 -0.049 0.000 2.295 175 V HA -0.285 3.840 4.120 0.008 0.000 0.246 175 V C 2.568 178.641 176.094 -0.034 0.000 1.049 175 V CA 2.494 64.764 62.300 -0.050 0.000 1.024 175 V CB -0.785 31.025 31.823 -0.022 0.000 0.648 175 V HN 0.504 nan 8.190 nan 0.000 0.447 176 R N -0.186 120.294 120.500 -0.033 0.000 2.083 176 R HA -0.182 4.163 4.340 0.008 0.000 0.237 176 R C 2.390 178.688 176.300 -0.003 0.000 1.137 176 R CA 1.947 58.040 56.100 -0.011 0.000 0.951 176 R CB -0.406 29.884 30.300 -0.017 0.000 0.851 176 R HN 0.519 nan 8.270 nan 0.000 0.434 177 L N 0.660 121.885 121.223 0.004 0.000 1.989 177 L HA -0.214 4.130 4.340 0.008 0.000 0.211 177 L C 2.227 179.123 176.870 0.044 0.000 1.071 177 L CA 1.655 56.517 54.840 0.036 0.000 0.749 177 L CB -0.208 41.882 42.059 0.052 0.000 0.890 177 L HN 0.304 nan 8.230 nan 0.000 0.431 178 I N -0.446 120.128 120.570 0.007 0.000 2.202 178 I HA -0.306 3.868 4.170 0.008 0.000 0.242 178 I C 2.321 178.352 176.117 -0.144 0.000 1.091 178 I CA 0.941 62.190 61.300 -0.086 0.000 1.368 178 I CB -0.279 37.648 38.000 -0.121 0.000 1.058 178 I HN 0.242 nan 8.210 nan 0.000 0.410 179 I N 0.877 121.394 120.570 -0.088 0.000 2.454 179 I HA -0.195 3.979 4.170 0.008 0.000 0.254 179 I C 2.414 178.507 176.117 -0.041 0.000 1.156 179 I CA 1.925 63.180 61.300 -0.074 0.000 1.433 179 I CB -1.340 36.634 38.000 -0.043 0.000 1.082 179 I HN 0.410 nan 8.210 nan 0.000 0.432 180 T N -3.332 111.212 114.554 -0.017 0.000 3.086 180 T HA 0.171 4.526 4.350 0.008 0.000 0.250 180 T C 0.839 175.550 174.700 0.019 0.000 1.074 180 T CA -0.229 61.875 62.100 0.006 0.000 0.988 180 T CB -0.137 68.742 68.868 0.018 0.000 0.988 180 T HN -0.005 nan 8.240 nan 0.000 0.530 181 S N 3.357 119.066 115.700 0.015 0.000 2.548 181 S HA 0.418 4.893 4.470 0.008 0.000 0.277 181 S C 0.771 175.400 174.600 0.048 0.000 1.315 181 S CA -0.640 57.600 58.200 0.066 0.000 1.050 181 S CB 0.960 64.259 63.200 0.164 0.000 0.918 181 S HN 0.746 nan 8.310 nan 0.000 0.497 182 T N 0.450 115.044 114.554 0.068 0.000 2.856 182 T HA 0.405 4.759 4.350 0.008 0.000 0.306 182 T C 1.453 176.200 174.700 0.080 0.000 1.062 182 T CA -0.347 61.788 62.100 0.058 0.000 1.083 182 T CB 0.712 69.610 68.868 0.050 0.000 0.984 182 T HN 0.559 nan 8.240 nan 0.000 0.542 183 A N 1.419 124.270 122.820 0.052 0.000 1.902 183 A HA -0.073 4.251 4.320 0.008 0.000 0.217 183 A C 2.039 179.667 177.584 0.074 0.000 1.181 183 A CA 1.675 53.743 52.037 0.053 0.000 0.623 183 A CB -0.953 18.048 19.000 0.002 0.000 0.818 183 A HN 0.902 nan 8.150 nan 0.000 0.443 184 D N -0.276 120.155 120.400 0.052 0.000 2.084 184 D HA -0.121 4.524 4.640 0.008 0.000 0.194 184 D C 1.990 178.322 176.300 0.054 0.000 0.990 184 D CA 1.475 55.500 54.000 0.041 0.000 0.826 184 D CB -0.400 40.417 40.800 0.028 0.000 0.971 184 D HN 0.622 nan 8.370 nan 0.000 0.453 185 E N -0.688 119.554 120.200 0.069 0.000 2.106 185 E HA -0.180 4.174 4.350 0.008 0.000 0.192 185 E C 1.959 178.609 176.600 0.084 0.000 0.984 185 E CA 0.463 56.904 56.400 0.069 0.000 0.806 185 E CB -0.137 29.607 29.700 0.073 0.000 0.750 185 E HN 0.333 nan 8.360 nan 0.000 0.458 186 Y N 1.904 122.208 120.300 0.006 0.000 2.224 186 Y HA -0.203 4.351 4.550 0.007 0.000 0.289 186 Y C 2.323 178.228 175.900 0.009 0.000 1.146 186 Y CA 1.589 59.691 58.100 0.003 0.000 1.182 186 Y CB 0.068 38.518 38.460 -0.017 0.000 0.983 186 Y HN -0.164 nan 8.280 nan 0.000 0.524 187 K N 0.309 120.748 120.400 0.065 0.000 2.063 187 K HA -0.247 4.078 4.320 0.008 0.000 0.208 187 K C 1.791 178.376 176.600 -0.024 0.000 1.048 187 K CA 2.155 58.447 56.287 0.009 0.000 0.928 187 K CB -0.115 32.399 32.500 0.023 0.000 0.713 187 K HN 0.454 nan 8.250 nan 0.000 0.442 188 E N 0.321 120.514 120.200 -0.011 0.000 2.072 188 E HA -0.143 4.211 4.350 0.008 0.000 0.191 188 E C 2.047 178.640 176.600 -0.012 0.000 0.985 188 E CA 1.224 57.636 56.400 0.020 0.000 0.801 188 E CB -0.057 29.656 29.700 0.023 0.000 0.750 188 E HN 0.326 nan 8.360 nan 0.000 0.452 189 I N 1.519 122.019 120.570 -0.116 0.000 2.226 189 I HA -0.290 3.884 4.170 0.008 0.000 0.245 189 I C 2.372 178.371 176.117 -0.197 0.000 1.100 189 I CA 1.112 62.310 61.300 -0.169 0.000 1.374 189 I CB -0.285 37.560 38.000 -0.258 0.000 1.057 189 I HN 0.119 nan 8.210 nan 0.000 0.413 190 N N 0.502 118.993 118.700 -0.350 0.000 2.069 190 N HA -0.301 4.444 4.740 0.008 0.000 0.191 190 N C 2.025 177.553 175.510 0.030 0.000 1.031 190 N CA 1.808 54.732 53.050 -0.210 0.000 0.852 190 N CB -0.196 38.163 38.487 -0.213 0.000 1.018 190 N HN 0.363 nan 8.380 nan 0.000 0.423 191 H N 0.196 119.240 119.070 -0.043 0.000 2.353 191 H HA 0.097 4.658 4.556 0.008 0.000 0.300 191 H C 1.987 177.326 175.328 0.019 0.000 1.090 191 H CA 1.753 57.802 56.048 0.001 0.000 1.327 191 H CB -0.045 29.709 29.762 -0.013 0.000 1.383 191 H HN 0.172 nan 8.280 nan 0.000 0.508 192 R N -1.060 119.371 120.500 -0.114 0.000 2.096 192 R HA -0.130 4.215 4.340 0.008 0.000 0.235 192 R C 2.243 178.482 176.300 -0.101 0.000 1.127 192 R CA 1.385 57.384 56.100 -0.167 0.000 0.968 192 R CB -0.534 29.731 30.300 -0.058 0.000 0.861 192 R HN 0.358 nan 8.270 nan 0.000 0.440 193 F N 2.201 122.058 119.950 -0.154 0.000 2.134 193 F HA -0.189 4.342 4.527 0.006 0.000 0.299 193 F C 2.026 177.756 175.800 -0.118 0.000 1.097 193 F CA 1.583 59.510 58.000 -0.121 0.000 1.264 193 F CB 0.052 38.982 39.000 -0.117 0.000 1.001 193 F HN -0.017 nan 8.300 nan 0.000 0.479 194 E N -0.298 119.968 120.200 0.111 0.000 2.110 194 E HA -0.184 4.170 4.350 0.008 0.000 0.193 194 E C 2.316 178.841 176.600 -0.124 0.000 0.988 194 E CA 1.516 57.934 56.400 0.030 0.000 0.804 194 E CB -0.305 29.443 29.700 0.079 0.000 0.745 194 E HN 0.315 nan 8.360 nan 0.000 0.458 195 V N 1.470 121.253 119.914 -0.219 0.000 2.307 195 V HA -0.235 3.890 4.120 0.008 0.000 0.245 195 V C 2.328 178.307 176.094 -0.191 0.000 1.045 195 V CA 1.349 63.518 62.300 -0.218 0.000 1.024 195 V CB -0.382 31.258 31.823 -0.305 0.000 0.651 195 V HN 0.263 nan 8.190 nan 0.000 0.449 196 L N 0.467 121.552 121.223 -0.229 0.000 2.083 196 L HA -0.154 4.190 4.340 0.008 0.000 0.209 196 L C 2.498 179.205 176.870 -0.272 0.000 1.083 196 L CA 2.174 56.873 54.840 -0.235 0.000 0.752 196 L CB -0.617 41.284 42.059 -0.264 0.000 0.899 196 L HN 0.632 nan 8.230 nan 0.000 0.433 197 T N -5.696 108.636 114.554 -0.370 0.000 2.969 197 T HA 0.230 4.585 4.350 0.008 0.000 0.250 197 T C 1.449 176.029 174.700 -0.200 0.000 1.021 197 T CA 0.483 62.366 62.100 -0.361 0.000 1.003 197 T CB 0.808 69.279 68.868 -0.661 0.000 1.040 197 T HN 0.355 nan 8.240 nan 0.000 0.492 198 G N 1.962 110.672 108.800 -0.151 0.000 2.153 198 G HA2 -0.210 3.754 3.960 0.008 0.000 0.252 198 G HA3 -0.210 3.754 3.960 0.008 0.000 0.252 198 G C -0.101 174.785 174.900 -0.024 0.000 0.994 198 G CA 0.389 45.447 45.100 -0.070 0.000 0.698 198 G HN 0.661 nan 8.290 nan 0.000 0.521 199 K N 0.334 120.727 120.400 -0.012 0.000 2.385 199 K HA 0.650 4.974 4.320 0.008 0.000 0.248 199 K C 0.530 177.261 176.600 0.218 0.000 0.955 199 K CA -0.063 56.281 56.287 0.094 0.000 0.816 199 K CB 1.788 34.357 32.500 0.116 0.000 1.250 199 K HN 0.520 nan 8.250 nan 0.000 0.434 200 S N -0.437 115.373 115.700 0.184 0.000 2.585 200 S HA 0.106 4.580 4.470 0.008 0.000 0.273 200 S C 1.412 176.066 174.600 0.091 0.000 1.339 200 S CA -0.697 57.600 58.200 0.161 0.000 1.028 200 S CB 0.793 64.071 63.200 0.130 0.000 0.906 200 S HN 0.266 nan 8.310 nan 0.000 0.528 201 V N 2.159 121.935 119.914 -0.230 0.000 2.343 201 V HA -0.203 3.922 4.120 0.008 0.000 0.247 201 V C 2.926 178.709 176.094 -0.517 0.000 1.051 201 V CA 2.272 64.138 62.300 -0.724 0.000 1.036 201 V CB -1.261 29.851 31.823 -1.185 0.000 0.654 201 V HN 1.033 nan 8.190 nan 0.000 0.451 202 Q N 0.088 119.646 119.800 -0.403 0.000 2.077 202 Q HA -0.313 4.032 4.340 0.008 0.000 0.206 202 Q C 2.371 178.372 176.000 0.001 0.000 0.989 202 Q CA 2.443 58.144 55.803 -0.170 0.000 0.853 202 Q CB -0.183 28.639 28.738 0.140 0.000 0.907 202 Q HN 0.780 nan 8.270 nan 0.000 0.418 203 E N -0.555 119.684 120.200 0.066 0.000 2.077 203 E HA -0.209 4.146 4.350 0.008 0.000 0.193 203 E C 1.850 178.502 176.600 0.088 0.000 0.989 203 E CA 1.017 57.481 56.400 0.106 0.000 0.800 203 E CB -0.159 29.613 29.700 0.120 0.000 0.746 203 E HN 0.467 nan 8.360 nan 0.000 0.452 204 A N 1.085 123.955 122.820 0.083 0.000 1.902 204 A HA -0.172 4.153 4.320 0.008 0.000 0.217 204 A C 2.162 179.793 177.584 0.079 0.000 1.181 204 A CA 1.380 53.485 52.037 0.112 0.000 0.623 204 A CB -0.632 18.514 19.000 0.244 0.000 0.818 204 A HN 0.328 nan 8.150 nan 0.000 0.443 205 I N -0.499 120.081 120.570 0.018 0.000 2.179 205 I HA -0.271 3.904 4.170 0.008 0.000 0.242 205 I C 2.481 178.704 176.117 0.176 0.000 1.088 205 I CA 1.764 63.123 61.300 0.098 0.000 1.357 205 I CB -0.439 37.524 38.000 -0.062 0.000 1.051 205 I HN 0.417 nan 8.210 nan 0.000 0.409 206 E N -0.030 120.242 120.200 0.120 0.000 2.204 206 E HA -0.148 4.207 4.350 0.008 0.000 0.194 206 E C 2.087 178.761 176.600 0.124 0.000 0.989 206 E CA 1.437 57.923 56.400 0.144 0.000 0.824 206 E CB -0.032 29.762 29.700 0.156 0.000 0.756 206 E HN 0.462 nan 8.360 nan 0.000 0.477 207 T N 0.627 115.241 114.554 0.100 0.000 2.812 207 T HA -0.118 4.236 4.350 0.008 0.000 0.264 207 T C 1.839 176.562 174.700 0.039 0.000 1.042 207 T CA 1.231 63.371 62.100 0.066 0.000 1.140 207 T CB -0.036 68.864 68.868 0.054 0.000 0.870 207 T HN -0.001 nan 8.240 nan 0.000 0.445 208 R N 0.487 121.009 120.500 0.037 0.000 2.073 208 R HA 0.034 4.378 4.340 0.008 0.000 0.229 208 R C -0.205 175.984 176.300 -0.185 0.000 1.120 208 R CA 1.058 57.102 56.100 -0.094 0.000 0.967 208 R CB -0.555 29.658 30.300 -0.145 0.000 0.862 208 R HN 0.366 nan 8.270 nan 0.000 0.436 209 Y N 0.262 120.579 120.300 0.029 0.000 2.518 209 Y HA 0.389 4.943 4.550 0.007 0.000 0.344 209 Y C 0.952 176.868 175.900 0.025 0.000 0.982 209 Y CA -0.192 57.923 58.100 0.026 0.000 1.234 209 Y CB 1.324 39.793 38.460 0.015 0.000 1.114 209 Y HN 0.191 nan 8.280 nan 0.000 0.515 210 A N 1.583 124.461 122.820 0.098 0.000 2.014 210 A HA -0.127 4.197 4.320 0.008 0.000 0.218 210 A C 1.023 178.660 177.584 0.089 0.000 1.163 210 A CA 0.672 52.755 52.037 0.076 0.000 0.652 210 A CB -0.188 18.833 19.000 0.036 0.000 0.808 210 A HN 0.696 nan 8.150 nan 0.000 0.449 211 D N -0.008 120.457 120.400 0.108 0.000 2.371 211 D HA 0.083 4.728 4.640 0.008 0.000 0.256 211 D C 0.509 176.870 176.300 0.101 0.000 1.193 211 D CA 0.044 54.099 54.000 0.092 0.000 0.881 211 D CB 0.693 41.542 40.800 0.081 0.000 1.143 211 D HN 0.269 nan 8.370 nan 0.000 0.473 212 K N 2.841 123.291 120.400 0.083 0.000 2.097 212 K HA -0.129 4.195 4.320 0.008 0.000 0.205 212 K C 1.726 178.383 176.600 0.094 0.000 1.050 212 K CA 0.931 57.269 56.287 0.086 0.000 0.938 212 K CB 0.278 32.817 32.500 0.064 0.000 0.718 212 K HN 0.537 nan 8.250 nan 0.000 0.442 213 E N 0.712 120.967 120.200 0.091 0.000 2.077 213 E HA -0.137 4.217 4.350 0.008 0.000 0.193 213 E C 1.812 178.466 176.600 0.090 0.000 0.989 213 E CA 0.838 57.306 56.400 0.113 0.000 0.800 213 E CB -0.001 29.777 29.700 0.131 0.000 0.746 213 E HN 0.330 nan 8.360 nan 0.000 0.452 214 N N 0.469 119.177 118.700 0.014 0.000 2.106 214 N HA -0.120 4.625 4.740 0.008 0.000 0.188 214 N C 1.939 177.337 175.510 -0.188 0.000 1.029 214 N CA 0.998 53.979 53.050 -0.115 0.000 0.848 214 N CB -0.074 38.340 38.487 -0.122 0.000 1.007 214 N HN 0.060 nan 8.380 nan 0.000 0.423 215 A N 2.030 124.825 122.820 -0.042 0.000 1.877 215 A HA -0.178 4.146 4.320 0.008 0.000 0.216 215 A C 2.229 179.829 177.584 0.026 0.000 1.186 215 A CA 1.243 53.274 52.037 -0.009 0.000 0.620 215 A CB -0.613 18.466 19.000 0.132 0.000 0.822 215 A HN 0.239 nan 8.150 nan 0.000 0.443 216 R N -0.603 119.973 120.500 0.128 0.000 2.081 216 R HA -0.112 4.232 4.340 0.008 0.000 0.235 216 R C 2.258 178.658 176.300 0.168 0.000 1.131 216 R CA 1.686 57.944 56.100 0.264 0.000 0.960 216 R CB -0.719 29.733 30.300 0.253 0.000 0.856 216 R HN 0.454 nan 8.270 nan 0.000 0.436 217 G N 1.034 109.876 108.800 0.069 0.000 2.402 217 G HA2 -0.214 3.751 3.960 0.008 0.000 0.216 217 G HA3 -0.214 3.751 3.960 0.008 0.000 0.216 217 G C 1.502 176.241 174.900 -0.267 0.000 1.162 217 G CA 0.559 45.562 45.100 -0.161 0.000 0.777 217 G HN 0.240 nan 8.290 nan 0.000 0.539 218 L N 0.026 121.087 121.223 -0.270 0.000 2.046 218 L HA -0.110 4.235 4.340 0.008 0.000 0.208 218 L C 3.003 179.738 176.870 -0.226 0.000 1.077 218 L CA 0.728 55.401 54.840 -0.277 0.000 0.747 218 L CB -0.429 41.413 42.059 -0.361 0.000 0.896 218 L HN 0.250 nan 8.230 nan 0.000 0.432 219 C N -0.257 118.900 119.300 -0.239 0.000 2.425 219 C HA -0.125 4.339 4.460 0.008 0.000 0.277 219 C C 2.711 177.547 174.990 -0.256 0.000 1.280 219 C CA 0.367 59.157 59.018 -0.380 0.000 1.744 219 C CB -0.622 26.666 27.740 -0.753 0.000 1.989 219 C HN 0.424 nan 8.230 nan 0.000 0.491 220 I N 1.340 121.851 120.570 -0.099 0.000 2.179 220 I HA -0.215 3.960 4.170 0.008 0.000 0.242 220 I C 2.766 178.882 176.117 -0.001 0.000 1.088 220 I CA 1.677 63.012 61.300 0.059 0.000 1.357 220 I CB -0.542 37.532 38.000 0.123 0.000 1.051 220 I HN 0.274 nan 8.210 nan 0.000 0.409 221 A N 0.191 122.953 122.820 -0.098 0.000 1.902 221 A HA -0.314 4.011 4.320 0.008 0.000 0.217 221 A C 2.178 179.667 177.584 -0.158 0.000 1.181 221 A CA 2.230 54.189 52.037 -0.130 0.000 0.623 221 A CB -1.036 17.854 19.000 -0.183 0.000 0.818 221 A HN 0.591 nan 8.150 nan 0.000 0.443 222 H N -1.760 117.142 119.070 -0.280 0.000 2.267 222 H HA -0.222 4.339 4.556 0.008 0.000 0.297 222 H C 1.794 176.974 175.328 -0.248 0.000 1.080 222 H CA 2.411 58.254 56.048 -0.343 0.000 1.278 222 H CB -0.609 28.924 29.762 -0.383 0.000 1.365 222 H HN 0.570 nan 8.280 nan 0.000 0.489 223 Y N -1.374 118.709 120.300 -0.360 0.000 2.293 223 Y HA -0.244 4.310 4.550 0.006 0.000 0.291 223 Y C 2.407 178.145 175.900 -0.271 0.000 1.137 223 Y CA 0.906 58.789 58.100 -0.362 0.000 1.202 223 Y CB -0.338 38.032 38.460 -0.150 0.000 0.990 223 Y HN 0.307 nan 8.280 nan 0.000 0.537 224 Y N 1.482 121.694 120.300 -0.146 0.000 2.165 224 Y HA -0.318 4.236 4.550 0.007 0.000 0.286 224 Y C 2.006 177.790 175.900 -0.195 0.000 1.155 224 Y CA 1.682 59.675 58.100 -0.178 0.000 1.164 224 Y CB -0.445 37.911 38.460 -0.174 0.000 0.978 224 Y HN 0.098 nan 8.280 nan 0.000 0.513 225 N N 0.254 118.842 118.700 -0.187 0.000 2.166 225 N HA -0.174 4.571 4.740 0.008 0.000 0.186 225 N C 1.832 177.253 175.510 -0.148 0.000 1.019 225 N CA 1.686 54.588 53.050 -0.246 0.000 0.856 225 N CB -0.474 37.647 38.487 -0.609 0.000 0.993 225 N HN 0.422 nan 8.380 nan 0.000 0.426 226 L N -0.426 120.715 121.223 -0.136 0.000 2.044 226 L HA 0.132 4.476 4.340 0.008 0.000 0.205 226 L C 0.598 177.383 176.870 -0.142 0.000 1.075 226 L CA 0.594 55.393 54.840 -0.069 0.000 0.747 226 L CB -0.118 41.922 42.059 -0.031 0.000 0.903 226 L HN 0.049 nan 8.230 nan 0.000 0.435 227 A N -2.106 120.556 122.820 -0.263 0.000 2.547 227 A HA 0.448 4.772 4.320 0.008 0.000 0.298 227 A C -2.341 174.955 177.584 -0.479 0.000 1.062 227 A CA -0.784 51.057 52.037 -0.326 0.000 0.748 227 A CB 0.757 19.589 19.000 -0.280 0.000 1.288 227 A HN -0.187 nan 8.150 nan 0.000 0.396 228 P HA -0.214 nan 4.420 nan 0.000 0.216 228 P C 1.661 178.648 177.300 -0.522 0.000 1.154 228 P CA 2.727 65.395 63.100 -0.721 0.000 0.865 228 P CB 0.294 31.679 31.700 -0.525 0.000 0.789 229 A N -0.972 121.670 122.820 -0.297 0.000 2.066 229 A HA -0.133 4.192 4.320 0.008 0.000 0.218 229 A C 2.320 179.785 177.584 -0.198 0.000 1.157 229 A CA 1.026 52.992 52.037 -0.117 0.000 0.670 229 A CB -0.975 18.149 19.000 0.207 0.000 0.804 229 A HN 0.029 nan 8.150 nan 0.000 0.453 230 R N -0.332 119.818 120.500 -0.584 0.000 2.092 230 R HA -0.042 4.303 4.340 0.008 0.000 0.231 230 R C 2.270 178.463 176.300 -0.178 0.000 1.119 230 R CA 1.232 56.974 56.100 -0.596 0.000 0.970 230 R CB -0.324 29.486 30.300 -0.816 0.000 0.864 230 R HN 0.435 nan 8.270 nan 0.000 0.440 231 A N 0.148 122.906 122.820 -0.103 0.000 1.902 231 A HA -0.115 4.210 4.320 0.008 0.000 0.217 231 A C 2.203 179.844 177.584 0.096 0.000 1.181 231 A CA 1.598 53.683 52.037 0.080 0.000 0.623 231 A CB -0.534 18.521 19.000 0.090 0.000 0.818 231 A HN 0.213 nan 8.150 nan 0.000 0.443 232 V N -0.150 119.740 119.914 -0.039 0.000 2.343 232 V HA -0.241 3.884 4.120 0.008 0.000 0.247 232 V C 3.060 179.291 176.094 0.229 0.000 1.051 232 V CA 1.901 64.238 62.300 0.061 0.000 1.036 232 V CB -1.294 30.551 31.823 0.036 0.000 0.654 232 V HN 0.620 nan 8.190 nan 0.000 0.451 233 A N -0.705 122.242 122.820 0.213 0.000 1.883 233 A HA -0.298 4.027 4.320 0.008 0.000 0.217 233 A C 2.182 179.988 177.584 0.371 0.000 1.186 233 A CA 2.264 54.522 52.037 0.368 0.000 0.624 233 A CB -0.850 18.407 19.000 0.429 0.000 0.822 233 A HN 0.662 nan 8.150 nan 0.000 0.444 234 Y N 0.618 121.006 120.300 0.146 0.000 2.145 234 Y HA -0.114 4.440 4.550 0.006 0.000 0.286 234 Y C 2.626 178.539 175.900 0.021 0.000 1.145 234 Y CA 1.457 59.529 58.100 -0.048 0.000 1.148 234 Y CB -0.522 37.990 38.460 0.087 0.000 0.981 234 Y HN 0.307 nan 8.280 nan 0.000 0.507 235 A N -0.208 122.705 122.820 0.155 0.000 1.902 235 A HA -0.217 4.108 4.320 0.008 0.000 0.217 235 A C 2.192 179.818 177.584 0.071 0.000 1.181 235 A CA 1.643 53.749 52.037 0.114 0.000 0.623 235 A CB -1.518 17.644 19.000 0.271 0.000 0.818 235 A HN 0.633 nan 8.150 nan 0.000 0.443 236 F N -0.273 119.725 119.950 0.081 0.000 2.102 236 F HA -0.179 4.353 4.527 0.009 0.000 0.298 236 F C 2.398 178.247 175.800 0.082 0.000 1.105 236 F CA 2.166 60.241 58.000 0.125 0.000 1.239 236 F CB -0.339 38.739 39.000 0.129 0.000 0.991 236 F HN 0.497 nan 8.300 nan 0.000 0.474 237 H N -0.727 118.353 119.070 0.017 0.000 2.421 237 H HA -0.106 4.454 4.556 0.007 0.000 0.298 237 H C 2.131 177.189 175.328 -0.449 0.000 1.087 237 H CA 1.533 57.436 56.048 -0.241 0.000 1.330 237 H CB 0.079 29.283 29.762 -0.930 0.000 1.388 237 H HN 0.262 nan 8.280 nan 0.000 0.526 238 S N 0.595 115.948 115.700 -0.579 0.000 2.382 238 S HA -0.126 4.349 4.470 0.008 0.000 0.228 238 S C 2.465 176.860 174.600 -0.342 0.000 1.027 238 S CA 0.859 58.758 58.200 -0.502 0.000 0.991 238 S CB -0.331 62.594 63.200 -0.458 0.000 0.823 238 S HN 0.580 nan 8.310 nan 0.000 0.469 239 A N 1.444 124.090 122.820 -0.291 0.000 1.877 239 A HA -0.045 4.280 4.320 0.008 0.000 0.216 239 A C 2.369 179.784 177.584 -0.281 0.000 1.186 239 A CA 1.567 53.460 52.037 -0.239 0.000 0.620 239 A CB -1.053 17.794 19.000 -0.255 0.000 0.822 239 A HN 0.330 nan 8.150 nan 0.000 0.443 240 V N 0.441 120.126 119.914 -0.381 0.000 2.332 240 V HA -0.267 3.858 4.120 0.008 0.000 0.248 240 V C 2.179 178.050 176.094 -0.372 0.000 1.055 240 V CA 2.274 64.341 62.300 -0.389 0.000 1.038 240 V CB -0.798 30.873 31.823 -0.252 0.000 0.651 240 V HN 0.633 nan 8.190 nan 0.000 0.450 241 E N -0.684 119.257 120.200 -0.431 0.000 2.502 241 E HA -0.001 4.353 4.350 0.008 0.000 0.194 241 E C 0.537 177.008 176.600 -0.216 0.000 1.062 241 E CA -0.007 56.189 56.400 -0.341 0.000 0.867 241 E CB 0.002 29.441 29.700 -0.435 0.000 0.888 241 E HN 0.490 nan 8.360 nan 0.000 0.510 242 T N 2.206 116.644 114.554 -0.194 0.000 2.834 242 T HA 0.015 4.369 4.350 0.008 0.000 0.298 242 T C 1.166 175.816 174.700 -0.083 0.000 0.966 242 T CA -0.077 61.956 62.100 -0.113 0.000 1.141 242 T CB 1.162 69.978 68.868 -0.087 0.000 0.905 242 T HN 0.073 nan 8.240 nan 0.000 0.535 243 Q N 2.180 121.948 119.800 -0.054 0.000 2.123 243 Q HA -0.039 4.305 4.340 0.008 0.000 0.199 243 Q C 1.051 177.046 176.000 -0.009 0.000 0.966 243 Q CA 0.649 56.432 55.803 -0.034 0.000 0.845 243 Q CB -0.033 28.691 28.738 -0.024 0.000 0.907 243 Q HN 0.580 nan 8.270 nan 0.000 0.439 244 N N 1.982 120.681 118.700 -0.002 0.000 2.420 244 N HA -0.061 4.684 4.740 0.008 0.000 0.262 244 N C -0.223 175.316 175.510 0.048 0.000 1.144 244 N CA 0.047 53.105 53.050 0.014 0.000 0.952 244 N CB 0.979 39.471 38.487 0.007 0.000 1.081 244 N HN -0.034 nan 8.380 nan 0.000 0.480 245 D N 2.909 123.348 120.400 0.066 0.000 2.117 245 D HA -0.148 4.496 4.640 0.008 0.000 0.197 245 D C 0.817 177.204 176.300 0.145 0.000 0.987 245 D CA 1.254 55.351 54.000 0.162 0.000 0.829 245 D CB 0.175 41.011 40.800 0.059 0.000 0.961 245 D HN 0.596 nan 8.370 nan 0.000 0.460 246 D N -0.266 120.148 120.400 0.023 0.000 2.104 246 D HA -0.126 4.518 4.640 0.008 0.000 0.194 246 D C 2.186 178.511 176.300 0.041 0.000 0.994 246 D CA 0.827 54.826 54.000 -0.003 0.000 0.830 246 D CB -0.205 40.581 40.800 -0.024 0.000 0.959 246 D HN 0.279 nan 8.370 nan 0.000 0.452 247 M N 0.239 119.864 119.600 0.041 0.000 2.132 247 M HA -0.060 4.424 4.480 0.008 0.000 0.263 247 M C 2.343 178.671 176.300 0.046 0.000 1.065 247 M CA 1.258 56.576 55.300 0.030 0.000 1.122 247 M CB -0.172 32.436 32.600 0.013 0.000 1.365 247 M HN -0.035 nan 8.290 nan 0.000 0.411 248 A N -0.247 122.622 122.820 0.082 0.000 1.902 248 A HA -0.186 4.139 4.320 0.008 0.000 0.217 248 A C 1.841 179.481 177.584 0.093 0.000 1.181 248 A CA 1.600 53.675 52.037 0.064 0.000 0.623 248 A CB -1.017 18.015 19.000 0.054 0.000 0.818 248 A HN 0.467 nan 8.150 nan 0.000 0.443 249 Y N -0.330 119.952 120.300 -0.030 0.000 2.263 249 Y HA -0.099 4.455 4.550 0.006 0.000 0.292 249 Y C 2.433 178.113 175.900 -0.367 0.000 1.130 249 Y CA 1.308 59.240 58.100 -0.280 0.000 1.179 249 Y CB -0.321 37.962 38.460 -0.294 0.000 0.998 249 Y HN 0.538 nan 8.280 nan 0.000 0.532 250 E N 0.378 120.566 120.200 -0.020 0.000 2.038 250 E HA -0.304 4.051 4.350 0.008 0.000 0.195 250 E C 1.896 178.476 176.600 -0.034 0.000 1.000 250 E CA 1.826 58.200 56.400 -0.042 0.000 0.803 250 E CB -0.077 29.617 29.700 -0.010 0.000 0.750 250 E HN 0.576 nan 8.360 nan 0.000 0.448 251 Q N -0.049 119.742 119.800 -0.014 0.000 2.050 251 Q HA -0.130 4.215 4.340 0.008 0.000 0.202 251 Q C 2.230 178.255 176.000 0.042 0.000 0.980 251 Q CA 1.460 57.274 55.803 0.019 0.000 0.840 251 Q CB -0.184 28.558 28.738 0.006 0.000 0.898 251 Q HN 0.367 nan 8.270 nan 0.000 0.424 252 A N 1.097 123.894 122.820 -0.038 0.000 1.933 252 A HA -0.127 4.198 4.320 0.008 0.000 0.218 252 A C 2.295 180.051 177.584 0.287 0.000 1.175 252 A CA 1.563 53.628 52.037 0.046 0.000 0.628 252 A CB -0.802 18.084 19.000 -0.190 0.000 0.814 252 A HN 0.399 nan 8.150 nan 0.000 0.444 253 A N -0.190 122.667 122.820 0.062 0.000 1.877 253 A HA -0.180 4.145 4.320 0.008 0.000 0.216 253 A C 2.269 179.927 177.584 0.124 0.000 1.186 253 A CA 1.808 53.961 52.037 0.192 0.000 0.620 253 A CB -0.505 18.499 19.000 0.006 0.000 0.822 253 A HN 0.575 nan 8.150 nan 0.000 0.443 254 R N -0.294 120.251 120.500 0.076 0.000 2.066 254 R HA -0.069 4.276 4.340 0.008 0.000 0.232 254 R C 1.987 178.321 176.300 0.055 0.000 1.131 254 R CA 1.751 57.872 56.100 0.034 0.000 0.955 254 R CB -0.428 29.896 30.300 0.040 0.000 0.851 254 R HN 0.516 nan 8.270 nan 0.000 0.432 255 I N 0.444 121.158 120.570 0.239 0.000 2.163 255 I HA -0.279 3.896 4.170 0.008 0.000 0.243 255 I C 2.193 178.586 176.117 0.460 0.000 1.085 255 I CA 1.739 63.319 61.300 0.467 0.000 1.347 255 I CB -0.399 37.991 38.000 0.650 0.000 1.044 255 I HN 0.267 nan 8.210 nan 0.000 0.408 256 T N 0.369 115.188 114.554 0.443 0.000 2.708 256 T HA -0.128 4.226 4.350 0.008 0.000 0.266 256 T C 1.951 176.499 174.700 -0.254 0.000 1.037 256 T CA 1.567 63.766 62.100 0.166 0.000 1.146 256 T CB -0.827 68.187 68.868 0.244 0.000 0.865 256 T HN 0.585 nan 8.240 nan 0.000 0.435 257 G N 1.265 109.903 108.800 -0.269 0.000 2.440 257 G HA2 -0.136 3.828 3.960 0.008 0.000 0.218 257 G HA3 -0.136 3.828 3.960 0.008 0.000 0.218 257 G C 1.496 176.210 174.900 -0.310 0.000 1.154 257 G CA 0.553 45.394 45.100 -0.431 0.000 0.767 257 G HN 0.441 nan 8.290 nan 0.000 0.552 258 L N -1.314 119.678 121.223 -0.385 0.000 2.109 258 L HA 0.159 4.503 4.340 0.008 0.000 0.207 258 L C 1.887 178.423 176.870 -0.556 0.000 1.086 258 L CA 0.699 55.151 54.840 -0.646 0.000 0.760 258 L CB -0.110 41.197 42.059 -1.254 0.000 0.910 258 L HN 0.158 nan 8.230 nan 0.000 0.437 259 F N -2.176 117.785 119.950 0.018 0.000 2.746 259 F HA 0.108 4.639 4.527 0.007 0.000 0.320 259 F C 2.120 177.777 175.800 -0.238 0.000 1.097 259 F CA -0.577 57.453 58.000 0.051 0.000 1.195 259 F CB -0.796 38.424 39.000 0.367 0.000 1.056 259 F HN 0.127 nan 8.300 nan 0.000 0.562 260 H N -1.336 117.412 119.070 -0.537 0.000 2.421 260 H HA -0.073 4.487 4.556 0.007 0.000 0.298 260 H C 1.104 176.159 175.328 -0.455 0.000 1.087 260 H CA 2.087 57.478 56.048 -1.095 0.000 1.330 260 H CB -0.174 28.887 29.762 -1.169 0.000 1.388 260 H HN 0.052 nan 8.280 nan 0.000 0.526 261 D N 0.603 120.359 120.400 -1.074 0.000 2.202 261 D HA -0.009 4.635 4.640 0.008 0.000 0.214 261 D C 2.342 178.420 176.300 -0.369 0.000 0.967 261 D CA 0.696 54.319 54.000 -0.628 0.000 0.871 261 D CB -0.048 40.393 40.800 -0.598 0.000 1.020 261 D HN 0.352 nan 8.370 nan 0.000 0.474 262 L N 0.380 121.392 121.223 -0.351 0.000 2.131 262 L HA -0.139 4.206 4.340 0.008 0.000 0.210 262 L C 0.942 177.429 176.870 -0.638 0.000 1.092 262 L CA 1.144 55.726 54.840 -0.431 0.000 0.759 262 L CB -0.120 41.698 42.059 -0.402 0.000 0.903 262 L HN 0.127 nan 8.230 nan 0.000 0.435 263 H N -0.488 118.630 119.070 0.079 0.000 2.591 263 H HA 0.118 4.678 4.556 0.008 0.000 0.241 263 H C 0.966 176.424 175.328 0.217 0.000 1.292 263 H CA -0.188 55.945 56.048 0.141 0.000 1.022 263 H CB 0.228 30.094 29.762 0.174 0.000 1.875 263 H HN 0.349 nan 8.280 nan 0.000 0.570 264 K N 0.270 120.695 120.400 0.042 0.000 2.218 264 K HA -0.107 4.218 4.320 0.008 0.000 0.205 264 K C 0.498 177.084 176.600 -0.023 0.000 1.046 264 K CA 1.401 57.699 56.287 0.019 0.000 0.933 264 K CB -0.262 32.053 32.500 -0.307 0.000 0.728 264 K HN 0.127 nan 8.250 nan 0.000 0.454 265 F N 1.059 121.032 119.950 0.039 0.000 2.664 265 F HA 0.298 4.830 4.527 0.007 0.000 0.301 265 F C 2.136 177.703 175.800 -0.389 0.000 1.126 265 F CA -0.350 57.385 58.000 -0.443 0.000 1.373 265 F CB 0.201 38.939 39.000 -0.436 0.000 1.042 265 F HN 0.084 nan 8.300 nan 0.000 0.535 266 A N 1.803 124.674 122.820 0.085 0.000 1.986 266 A HA -0.222 4.103 4.320 0.008 0.000 0.220 266 A C 2.060 179.658 177.584 0.023 0.000 1.171 266 A CA 1.756 53.841 52.037 0.080 0.000 0.640 266 A CB -1.088 17.892 19.000 -0.033 0.000 0.811 266 A HN 0.794 nan 8.150 nan 0.000 0.451 267 W N -0.227 121.075 121.300 0.003 0.000 2.364 267 W HA -0.096 4.568 4.660 0.007 0.000 0.281 267 W C 1.352 177.918 176.519 0.079 0.000 1.219 267 W CA 1.131 58.474 57.345 -0.004 0.000 1.220 267 W CB -1.260 28.172 29.460 -0.046 0.000 1.127 267 W HN 0.133 nan 8.180 nan 0.000 0.556 268 V N 2.028 121.698 119.914 -0.407 0.000 2.255 268 V HA -0.332 3.792 4.120 0.008 0.000 0.247 268 V C 2.709 178.635 176.094 -0.280 0.000 1.051 268 V CA 2.378 64.400 62.300 -0.463 0.000 1.018 268 V CB -1.176 30.122 31.823 -0.875 0.000 0.641 268 V HN 0.233 nan 8.190 nan 0.000 0.445 269 H N -2.094 116.928 119.070 -0.081 0.000 2.470 269 H HA -0.091 4.469 4.556 0.007 0.000 0.289 269 H C 2.106 177.419 175.328 -0.025 0.000 1.033 269 H CA 1.568 57.566 56.048 -0.083 0.000 1.331 269 H CB -0.146 29.571 29.762 -0.075 0.000 1.414 269 H HN 0.564 nan 8.280 nan 0.000 0.545 270 Y N 1.905 122.301 120.300 0.161 0.000 2.421 270 Y HA -0.101 4.454 4.550 0.008 0.000 0.292 270 Y C 2.548 178.537 175.900 0.148 0.000 1.136 270 Y CA 0.833 59.107 58.100 0.291 0.000 1.255 270 Y CB -0.103 38.512 38.460 0.258 0.000 0.991 270 Y HN 0.153 nan 8.280 nan 0.000 0.552 271 A N -0.721 122.190 122.820 0.151 0.000 2.084 271 A HA -0.294 4.031 4.320 0.008 0.000 0.221 271 A C 2.426 179.916 177.584 -0.157 0.000 1.161 271 A CA 1.540 53.615 52.037 0.064 0.000 0.653 271 A CB -1.874 17.168 19.000 0.070 0.000 0.802 271 A HN 0.761 nan 8.150 nan 0.000 0.457 272 C N -1.437 117.613 119.300 -0.417 0.000 2.385 272 C HA -0.181 4.284 4.460 0.008 0.000 0.275 272 C C 2.278 176.850 174.990 -0.697 0.000 1.199 272 C CA 1.486 60.060 59.018 -0.740 0.000 1.782 272 C CB -1.243 25.623 27.740 -1.457 0.000 2.068 272 C HN 0.778 nan 8.230 nan 0.000 0.471 273 W N 0.095 121.138 121.300 -0.427 0.000 2.808 273 W HA 0.444 5.108 4.660 0.007 0.000 0.266 273 W C 1.064 177.434 176.519 -0.249 0.000 1.247 273 W CA 0.938 57.958 57.345 -0.541 0.000 1.440 273 W CB -0.764 27.916 29.460 -1.299 0.000 1.040 273 W HN 0.624 nan 8.180 nan 0.000 0.606 274 G N -0.487 108.352 108.800 0.066 0.000 2.324 274 G HA2 0.231 4.196 3.960 0.008 0.000 0.293 274 G HA3 0.231 4.196 3.960 0.008 0.000 0.293 274 G C -1.864 173.276 174.900 0.401 0.000 1.297 274 G CA -1.008 44.248 45.100 0.260 0.000 0.853 274 G HN -0.276 nan 8.290 nan 0.000 0.535 275 V N 1.975 122.083 119.914 0.323 0.000 2.408 275 V HA 0.240 4.364 4.120 0.008 0.000 0.267 275 V C 1.825 178.058 176.094 0.232 0.000 1.047 275 V CA 0.332 62.785 62.300 0.254 0.000 0.937 275 V CB 1.015 32.915 31.823 0.129 0.000 0.999 275 V HN 0.827 nan 8.190 nan 0.000 0.472 276 M N 4.532 124.210 119.600 0.130 0.000 2.080 276 M HA -0.174 4.310 4.480 0.008 0.000 0.260 276 M C 2.279 178.471 176.300 -0.180 0.000 1.068 276 M CA 2.047 57.138 55.300 -0.350 0.000 1.109 276 M CB -0.158 32.141 32.600 -0.501 0.000 1.342 276 M HN 0.734 nan 8.290 nan 0.000 0.405 277 R N 0.125 120.564 120.500 -0.101 0.000 2.083 277 R HA -0.205 4.140 4.340 0.008 0.000 0.237 277 R C 1.412 177.718 176.300 0.010 0.000 1.137 277 R CA 2.384 58.447 56.100 -0.061 0.000 0.951 277 R CB -0.441 29.810 30.300 -0.082 0.000 0.851 277 R HN 0.419 nan 8.270 nan 0.000 0.434 278 D N 0.431 120.853 120.400 0.036 0.000 2.144 278 D HA -0.129 4.516 4.640 0.008 0.000 0.200 278 D C 1.383 177.741 176.300 0.096 0.000 0.978 278 D CA 1.188 55.228 54.000 0.067 0.000 0.833 278 D CB -0.341 40.505 40.800 0.077 0.000 0.961 278 D HN 0.306 nan 8.370 nan 0.000 0.470 279 D N 0.045 120.521 120.400 0.126 0.000 2.183 279 D HA -0.000 4.644 4.640 0.008 0.000 0.203 279 D C 2.240 178.634 176.300 0.158 0.000 0.969 279 D CA 0.159 54.252 54.000 0.156 0.000 0.842 279 D CB -0.113 40.855 40.800 0.280 0.000 0.957 279 D HN 0.239 nan 8.370 nan 0.000 0.484 280 I N 0.405 121.105 120.570 0.217 0.000 2.179 280 I HA -0.244 3.930 4.170 0.008 0.000 0.242 280 I C 2.290 178.602 176.117 0.326 0.000 1.088 280 I CA 0.753 62.299 61.300 0.411 0.000 1.357 280 I CB -0.118 38.056 38.000 0.291 0.000 1.051 280 I HN -0.010 nan 8.210 nan 0.000 0.409 281 L N 0.253 121.582 121.223 0.177 0.000 2.042 281 L HA -0.224 4.120 4.340 0.008 0.000 0.210 281 L C 2.695 179.634 176.870 0.116 0.000 1.076 281 L CA 1.935 56.856 54.840 0.136 0.000 0.749 281 L CB -0.569 41.541 42.059 0.086 0.000 0.893 281 L HN 0.381 nan 8.230 nan 0.000 0.432 282 S N -1.068 114.681 115.700 0.081 0.000 2.478 282 S HA -0.090 4.385 4.470 0.008 0.000 0.222 282 S C 1.947 176.535 174.600 -0.020 0.000 1.008 282 S CA 0.245 58.470 58.200 0.042 0.000 0.928 282 S CB -0.027 63.199 63.200 0.042 0.000 0.781 282 S HN 0.246 nan 8.310 nan 0.000 0.518 283 R N 1.368 121.797 120.500 -0.118 0.000 2.080 283 R HA 0.285 4.630 4.340 0.008 0.000 0.222 283 R C -0.210 175.831 176.300 -0.431 0.000 1.107 283 R CA 0.729 56.590 56.100 -0.399 0.000 0.980 283 R CB -0.681 29.135 30.300 -0.805 0.000 0.879 283 R HN 0.444 nan 8.270 nan 0.000 0.439 284 F N 1.695 121.676 119.950 0.051 0.000 2.467 284 F HA 0.333 4.866 4.527 0.010 0.000 0.349 284 F C 0.863 176.816 175.800 0.256 0.000 1.182 284 F CA -0.344 57.713 58.000 0.096 0.000 1.279 284 F CB 1.102 40.139 39.000 0.061 0.000 1.626 284 F HN 0.018 nan 8.300 nan 0.000 0.596 285 Q N 0.116 120.126 119.800 0.349 0.000 2.247 285 Q HA 0.075 4.420 4.340 0.008 0.000 0.211 285 Q C 0.908 177.047 176.000 0.232 0.000 0.861 285 Q CA -0.054 55.895 55.803 0.243 0.000 0.949 285 Q CB 0.892 29.713 28.738 0.138 0.000 1.115 285 Q HN 0.470 nan 8.270 nan 0.000 0.507 286 S N 1.731 117.618 115.700 0.311 0.000 2.558 286 S HA -0.039 4.435 4.470 0.008 0.000 0.288 286 S C 1.174 175.825 174.600 0.085 0.000 1.318 286 S CA 0.134 58.415 58.200 0.135 0.000 1.056 286 S CB 0.595 63.773 63.200 -0.036 0.000 0.853 286 S HN 0.375 nan 8.310 nan 0.000 0.505 287 K N 2.615 123.036 120.400 0.036 0.000 2.404 287 K HA 0.208 4.533 4.320 0.008 0.000 0.194 287 K C -0.056 176.541 176.600 -0.006 0.000 1.023 287 K CA 0.015 56.316 56.287 0.022 0.000 1.094 287 K CB 0.058 32.568 32.500 0.017 0.000 0.841 287 K HN 0.601 nan 8.250 nan 0.000 0.523 288 E N 1.079 121.258 120.200 -0.034 0.000 2.414 288 E HA 0.030 4.385 4.350 0.008 0.000 0.263 288 E C 0.855 177.429 176.600 -0.043 0.000 1.000 288 E CA -0.046 56.321 56.400 -0.055 0.000 0.914 288 E CB 1.051 30.691 29.700 -0.101 0.000 0.948 288 E HN 0.339 nan 8.360 nan 0.000 0.444 289 A N 4.366 127.163 122.820 -0.038 0.000 1.917 289 A HA -0.271 4.054 4.320 0.008 0.000 0.219 289 A C 1.672 179.236 177.584 -0.034 0.000 1.182 289 A CA 2.144 54.159 52.037 -0.037 0.000 0.633 289 A CB -0.533 18.444 19.000 -0.038 0.000 0.819 289 A HN 0.751 nan 8.150 nan 0.000 0.448 290 N N -1.013 117.671 118.700 -0.027 0.000 2.461 290 N HA 0.004 4.748 4.740 0.008 0.000 0.188 290 N C 0.813 176.356 175.510 0.055 0.000 1.134 290 N CA 1.033 54.090 53.050 0.012 0.000 0.878 290 N CB -0.045 38.446 38.487 0.008 0.000 0.972 290 N HN 0.582 nan 8.380 nan 0.000 0.456 291 K N -0.752 119.655 120.400 0.011 0.000 2.435 291 K HA 0.180 4.504 4.320 0.008 0.000 0.199 291 K C 1.417 178.153 176.600 0.226 0.000 1.153 291 K CA 0.002 56.329 56.287 0.068 0.000 0.974 291 K CB 0.490 32.791 32.500 -0.332 0.000 0.997 291 K HN -0.009 nan 8.250 nan 0.000 0.547 292 V N 2.451 122.432 119.914 0.112 0.000 2.392 292 V HA -0.221 3.904 4.120 0.008 0.000 0.249 292 V C 0.940 177.125 176.094 0.152 0.000 1.059 292 V CA 1.852 64.224 62.300 0.120 0.000 1.051 292 V CB -0.185 31.662 31.823 0.040 0.000 0.658 292 V HN 0.357 nan 8.190 nan 0.000 0.455 293 N N -1.051 117.714 118.700 0.108 0.000 2.280 293 N HA 0.021 4.765 4.740 0.008 0.000 0.192 293 N C 1.311 177.035 175.510 0.356 0.000 1.109 293 N CA 0.491 53.609 53.050 0.113 0.000 0.855 293 N CB 0.178 38.554 38.487 -0.184 0.000 0.974 293 N HN 0.609 nan 8.380 nan 0.000 0.482 294 F N 2.898 123.057 119.950 0.348 0.000 2.102 294 F HA -0.111 4.420 4.527 0.008 0.000 0.298 294 F C 2.515 178.434 175.800 0.198 0.000 1.105 294 F CA 1.386 59.591 58.000 0.342 0.000 1.239 294 F CB -0.059 39.156 39.000 0.358 0.000 0.991 294 F HN -0.088 nan 8.300 nan 0.000 0.474 295 R N 0.381 120.923 120.500 0.070 0.000 2.096 295 R HA -0.206 4.138 4.340 0.008 0.000 0.240 295 R C 1.904 178.141 176.300 -0.105 0.000 1.139 295 R CA 2.308 58.386 56.100 -0.038 0.000 0.952 295 R CB -0.700 29.725 30.300 0.208 0.000 0.854 295 R HN 0.276 nan 8.270 nan 0.000 0.436 296 D N 0.073 120.467 120.400 -0.011 0.000 2.144 296 D HA -0.099 4.546 4.640 0.008 0.000 0.200 296 D C 1.762 178.018 176.300 -0.072 0.000 0.978 296 D CA 1.397 55.389 54.000 -0.014 0.000 0.833 296 D CB -0.237 40.584 40.800 0.036 0.000 0.961 296 D HN 0.424 nan 8.370 nan 0.000 0.470 297 A N 0.556 123.334 122.820 -0.070 0.000 1.902 297 A HA -0.204 4.121 4.320 0.008 0.000 0.217 297 A C 2.526 179.990 177.584 -0.201 0.000 1.181 297 A CA 1.568 53.519 52.037 -0.144 0.000 0.623 297 A CB -1.155 17.813 19.000 -0.053 0.000 0.818 297 A HN 0.416 nan 8.150 nan 0.000 0.443 298 C N -0.467 118.611 119.300 -0.371 0.000 2.432 298 C HA -0.053 4.411 4.460 0.008 0.000 0.277 298 C C 2.652 177.669 174.990 0.044 0.000 1.249 298 C CA 1.203 60.079 59.018 -0.235 0.000 1.725 298 C CB -1.613 25.757 27.740 -0.617 0.000 2.028 298 C HN 0.592 nan 8.230 nan 0.000 0.477 299 L N 0.575 121.785 121.223 -0.022 0.000 2.042 299 L HA -0.204 4.140 4.340 0.008 0.000 0.210 299 L C 2.851 179.724 176.870 0.006 0.000 1.076 299 L CA 2.025 56.884 54.840 0.032 0.000 0.749 299 L CB -0.807 41.249 42.059 -0.004 0.000 0.893 299 L HN 0.469 nan 8.230 nan 0.000 0.432 300 M N -0.220 119.319 119.600 -0.102 0.000 2.080 300 M HA -0.254 4.231 4.480 0.008 0.000 0.260 300 M C 2.347 178.517 176.300 -0.217 0.000 1.068 300 M CA 2.078 57.258 55.300 -0.200 0.000 1.109 300 M CB -0.653 31.752 32.600 -0.325 0.000 1.342 300 M HN 0.127 nan 8.290 nan 0.000 0.405 301 F N -1.577 118.231 119.950 -0.236 0.000 2.216 301 F HA -0.217 4.314 4.527 0.007 0.000 0.300 301 F C 1.514 177.127 175.800 -0.311 0.000 1.085 301 F CA 0.912 58.644 58.000 -0.447 0.000 1.326 301 F CB -0.341 38.192 39.000 -0.777 0.000 1.027 301 F HN 0.258 nan 8.300 nan 0.000 0.497 302 W N 0.315 121.678 121.300 0.105 0.000 3.290 302 W HA 0.152 4.817 4.660 0.008 0.000 0.287 302 W C 0.498 177.041 176.519 0.040 0.000 1.288 302 W CA -0.033 57.364 57.345 0.087 0.000 1.725 302 W CB -0.095 29.360 29.460 -0.008 0.000 1.103 302 W HN -0.218 nan 8.180 nan 0.000 0.670 303 K N 0.224 120.720 120.400 0.161 0.000 3.125 303 K HA -0.227 4.097 4.320 0.008 0.000 0.268 303 K C 0.113 176.719 176.600 0.010 0.000 1.078 303 K CA 0.499 56.823 56.287 0.061 0.000 0.775 303 K CB -1.884 30.656 32.500 0.067 0.000 1.253 303 K HN 0.317 nan 8.250 nan 0.000 0.486 304 L N -0.832 120.400 121.223 0.014 0.000 2.959 304 L HA 0.260 4.604 4.340 0.008 0.000 0.259 304 L C 1.044 177.882 176.870 -0.052 0.000 1.185 304 L CA -0.182 54.622 54.840 -0.061 0.000 0.998 304 L CB 0.520 42.545 42.059 -0.057 0.000 1.337 304 L HN 0.330 nan 8.230 nan 0.000 0.555 305 A N 0.000 122.795 122.820 -0.041 0.000 2.254 305 A HA 0.000 4.325 4.320 0.008 0.000 0.244 305 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 305 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486