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 3paj_1_A DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMKET HNSQDRLAYL KQQLPADITR SVIDTLKEDL GGTLDPAADI DATA SEQUENCE TASLIPADRI STATIITREA GVFCGQLWAD EVFKQLGGQV SIEWHVQDGD DATA SEQUENCE TLTPNQTLCT LTGPARILLT GERNAMNFIQ TLSGCATATA RYVQELKGTQ DATA SEQUENCE CRLLDTRKTI PGLRSALKYA VACGGGYNHR IGVFDAYLIK ENHIIACGGI DATA SEQUENCE RQAISTAKQL NPGKPVEVET ETLAELEEAI SAGADIIMLD NFSLEMMREA DATA SEQUENCE VKINAGRAAL ENSGNITLDN LKECAETGVD YISVGALTKH LKALDLSMRF DATA SEQUENCE KS 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.949 175.900 0.081 0.000 1.272 -5 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 -5 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 -4 F N 2.946 122.995 119.950 0.166 0.000 2.572 -4 F HA 0.346 4.874 4.527 0.002 0.000 0.370 -4 F C -0.032 175.807 175.800 0.065 0.000 1.103 -4 F CA 0.518 58.566 58.000 0.082 0.000 1.286 -4 F CB 0.489 39.526 39.000 0.062 0.000 1.105 -4 F HN 0.423 nan 8.300 nan 0.000 0.583 -3 Q N 5.142 124.437 119.800 -0.843 0.000 2.295 -3 Q HA 0.314 4.655 4.340 0.001 0.000 0.259 -3 Q C -1.056 174.359 176.000 -0.974 0.000 0.966 -3 Q CA -0.747 54.620 55.803 -0.726 0.000 0.763 -3 Q CB 1.414 29.965 28.738 -0.312 0.000 1.283 -3 Q HN 0.858 nan 8.270 nan 0.000 0.445 -2 S N 2.685 117.810 115.700 -0.959 0.000 2.624 -2 S HA 0.267 4.738 4.470 0.001 0.000 0.263 -2 S C 0.740 175.215 174.600 -0.208 0.000 1.287 -2 S CA -0.476 57.432 58.200 -0.486 0.000 0.990 -2 S CB 0.830 63.968 63.200 -0.103 0.000 0.950 -2 S HN 0.718 nan 8.310 nan 0.000 0.561 -1 N N 1.264 119.907 118.700 -0.094 0.000 2.166 -1 N HA -0.072 4.669 4.740 0.001 0.000 0.186 -1 N C 1.971 177.468 175.510 -0.020 0.000 1.019 -1 N CA 1.575 54.600 53.050 -0.043 0.000 0.856 -1 N CB -1.273 37.206 38.487 -0.012 0.000 0.993 -1 N HN 0.810 nan 8.380 nan 0.000 0.426 0 A N 1.061 123.873 122.820 -0.014 0.000 1.908 0 A HA -0.117 4.203 4.320 0.001 0.000 0.218 0 A C 2.287 179.876 177.584 0.007 0.000 1.181 0 A CA 1.397 53.436 52.037 0.003 0.000 0.627 0 A CB -0.488 18.521 19.000 0.016 0.000 0.818 0 A HN 0.214 nan 8.150 nan 0.000 0.445 1 M N -0.811 118.775 119.600 -0.023 0.000 2.132 1 M HA -0.140 4.340 4.480 0.001 0.000 0.263 1 M C 2.097 178.399 176.300 0.003 0.000 1.065 1 M CA 1.661 56.949 55.300 -0.020 0.000 1.122 1 M CB -0.305 32.244 32.600 -0.084 0.000 1.365 1 M HN 0.322 nan 8.290 nan 0.000 0.411 2 K N 0.361 120.745 120.400 -0.028 0.000 2.057 2 K HA -0.167 4.154 4.320 0.001 0.000 0.207 2 K C 1.807 178.441 176.600 0.057 0.000 1.049 2 K CA 1.504 57.794 56.287 0.005 0.000 0.931 2 K CB -0.201 32.283 32.500 -0.027 0.000 0.714 2 K HN 0.428 nan 8.250 nan 0.000 0.440 3 E N 0.065 120.293 120.200 0.046 0.000 2.106 3 E HA -0.116 4.235 4.350 0.001 0.000 0.192 3 E C 2.007 178.645 176.600 0.063 0.000 0.984 3 E CA 1.343 57.778 56.400 0.058 0.000 0.806 3 E CB -0.040 29.718 29.700 0.097 0.000 0.750 3 E HN 0.229 nan 8.360 nan 0.000 0.458 4 T N -0.114 114.482 114.554 0.070 0.000 2.777 4 T HA -0.186 4.165 4.350 0.001 0.000 0.266 4 T C 1.693 176.442 174.700 0.082 0.000 1.040 4 T CA 1.606 63.752 62.100 0.077 0.000 1.141 4 T CB -0.340 68.572 68.868 0.073 0.000 0.868 4 T HN 0.278 nan 8.240 nan 0.000 0.444 5 H N 1.857 120.930 119.070 0.005 0.000 2.352 5 H HA -0.048 4.508 4.556 0.001 0.000 0.299 5 H C 2.203 177.531 175.328 -0.001 0.000 1.097 5 H CA 1.699 57.748 56.048 0.001 0.000 1.311 5 H CB -0.181 29.574 29.762 -0.012 0.000 1.377 5 H HN 0.151 nan 8.280 nan 0.000 0.504 6 N N -0.272 118.438 118.700 0.015 0.000 2.120 6 N HA -0.125 4.616 4.740 0.001 0.000 0.188 6 N C 2.054 177.524 175.510 -0.068 0.000 1.024 6 N CA 1.422 54.439 53.050 -0.054 0.000 0.852 6 N CB -0.428 38.035 38.487 -0.040 0.000 1.003 6 N HN 0.287 nan 8.380 nan 0.000 0.424 7 S N 1.193 116.885 115.700 -0.014 0.000 2.368 7 S HA -0.104 4.367 4.470 0.001 0.000 0.225 7 S C 1.899 176.496 174.600 -0.005 0.000 1.030 7 S CA 0.872 59.085 58.200 0.022 0.000 0.999 7 S CB -0.206 63.052 63.200 0.097 0.000 0.844 7 S HN 0.409 nan 8.310 nan 0.000 0.459 8 Q N 0.698 120.473 119.800 -0.041 0.000 2.096 8 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 8 Q C 1.633 177.582 176.000 -0.084 0.000 0.982 8 Q CA 1.444 57.211 55.803 -0.060 0.000 0.850 8 Q CB -0.232 28.454 28.738 -0.086 0.000 0.901 8 Q HN 0.453 nan 8.270 nan 0.000 0.422 9 D N 0.121 120.425 120.400 -0.160 0.000 2.084 9 D HA -0.163 4.478 4.640 0.001 0.000 0.194 9 D C 1.934 178.234 176.300 -0.000 0.000 0.990 9 D CA 1.365 55.298 54.000 -0.112 0.000 0.826 9 D CB -0.235 40.463 40.800 -0.169 0.000 0.971 9 D HN 0.374 nan 8.370 nan 0.000 0.453 10 R N 0.369 120.862 120.500 -0.010 0.000 2.193 10 R HA 0.002 4.342 4.340 0.001 0.000 0.213 10 R C 1.893 178.259 176.300 0.109 0.000 1.055 10 R CA 0.481 56.610 56.100 0.050 0.000 0.995 10 R CB -0.491 29.788 30.300 -0.035 0.000 0.893 10 R HN 0.116 nan 8.270 nan 0.000 0.459 11 L N 1.587 122.850 121.223 0.067 0.000 2.109 11 L HA 0.033 4.374 4.340 0.001 0.000 0.207 11 L C 2.735 179.651 176.870 0.076 0.000 1.086 11 L CA 1.923 56.810 54.840 0.077 0.000 0.760 11 L CB -0.735 41.356 42.059 0.054 0.000 0.910 11 L HN 0.290 nan 8.230 nan 0.000 0.437 12 A N -1.332 121.524 122.820 0.060 0.000 1.877 12 A HA -0.285 4.036 4.320 0.001 0.000 0.216 12 A C 2.339 179.964 177.584 0.068 0.000 1.186 12 A CA 1.659 53.723 52.037 0.045 0.000 0.620 12 A CB -1.057 17.959 19.000 0.026 0.000 0.822 12 A HN 0.466 nan 8.150 nan 0.000 0.443 13 Y N 0.300 120.606 120.300 0.010 0.000 2.097 13 Y HA -0.231 4.320 4.550 0.000 0.000 0.282 13 Y C 1.924 177.841 175.900 0.028 0.000 1.152 13 Y CA 2.008 60.127 58.100 0.032 0.000 1.136 13 Y CB -0.315 38.193 38.460 0.080 0.000 0.975 13 Y HN 0.205 nan 8.280 nan 0.000 0.498 14 L N 0.895 122.248 121.223 0.216 0.000 2.042 14 L HA -0.238 4.103 4.340 0.001 0.000 0.210 14 L C 2.317 179.174 176.870 -0.022 0.000 1.076 14 L CA 1.856 56.768 54.840 0.121 0.000 0.749 14 L CB -0.943 41.226 42.059 0.184 0.000 0.893 14 L HN 0.168 nan 8.230 nan 0.000 0.432 15 K N -0.856 119.532 120.400 -0.020 0.000 2.057 15 K HA -0.231 4.090 4.320 0.001 0.000 0.207 15 K C 2.145 178.671 176.600 -0.124 0.000 1.049 15 K CA 1.465 57.713 56.287 -0.066 0.000 0.931 15 K CB -0.200 32.279 32.500 -0.036 0.000 0.714 15 K HN 0.384 nan 8.250 nan 0.000 0.440 16 Q N 0.890 120.600 119.800 -0.149 0.000 2.084 16 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 16 Q C 2.110 177.967 176.000 -0.238 0.000 0.978 16 Q CA 1.573 57.265 55.803 -0.185 0.000 0.844 16 Q CB 0.126 28.743 28.738 -0.201 0.000 0.898 16 Q HN 0.139 nan 8.270 nan 0.000 0.426 17 Q N -0.292 119.313 119.800 -0.324 0.000 2.331 17 Q HA -0.030 4.311 4.340 0.001 0.000 0.203 17 Q C 1.701 177.581 176.000 -0.200 0.000 0.944 17 Q CA 0.432 56.045 55.803 -0.316 0.000 0.892 17 Q CB -0.008 28.433 28.738 -0.495 0.000 0.983 17 Q HN 0.391 nan 8.270 nan 0.000 0.482 18 L N 0.626 121.736 121.223 -0.187 0.000 2.017 18 L HA -0.044 4.297 4.340 0.001 0.000 0.208 18 L C -1.011 175.681 176.870 -0.296 0.000 1.073 18 L CA 1.869 56.581 54.840 -0.213 0.000 0.745 18 L CB -1.147 40.764 42.059 -0.248 0.000 0.894 18 L HN 0.181 nan 8.230 nan 0.000 0.432 19 P HA -0.161 nan 4.420 nan 0.000 0.216 19 P C 1.474 178.629 177.300 -0.241 0.000 1.150 19 P CA 1.941 64.870 63.100 -0.285 0.000 0.837 19 P CB -0.123 31.447 31.700 -0.216 0.000 0.786 20 A N -0.192 122.517 122.820 -0.185 0.000 1.898 20 A HA -0.195 4.126 4.320 0.001 0.000 0.216 20 A C 1.969 179.481 177.584 -0.121 0.000 1.181 20 A CA 1.950 53.903 52.037 -0.139 0.000 0.620 20 A CB -1.360 17.570 19.000 -0.117 0.000 0.819 20 A HN 0.083 nan 8.150 nan 0.000 0.442 21 D N 0.133 120.464 120.400 -0.115 0.000 2.117 21 D HA -0.105 4.536 4.640 0.001 0.000 0.197 21 D C 1.863 178.127 176.300 -0.059 0.000 0.987 21 D CA 1.056 55.033 54.000 -0.039 0.000 0.829 21 D CB -0.369 40.450 40.800 0.031 0.000 0.961 21 D HN 0.518 nan 8.370 nan 0.000 0.460 22 I N 0.899 121.303 120.570 -0.276 0.000 2.127 22 I HA -0.280 3.891 4.170 0.001 0.000 0.241 22 I C 2.340 178.268 176.117 -0.316 0.000 1.075 22 I CA 1.228 62.188 61.300 -0.567 0.000 1.334 22 I CB -0.436 36.961 38.000 -1.006 0.000 1.040 22 I HN -0.010 nan 8.210 nan 0.000 0.405 23 T N 0.461 114.869 114.554 -0.243 0.000 2.708 23 T HA -0.205 4.146 4.350 0.001 0.000 0.266 23 T C 2.094 176.755 174.700 -0.065 0.000 1.037 23 T CA 1.177 63.188 62.100 -0.148 0.000 1.146 23 T CB -0.283 68.509 68.868 -0.126 0.000 0.865 23 T HN 0.240 nan 8.240 nan 0.000 0.435 24 R N 1.234 121.710 120.500 -0.041 0.000 2.083 24 R HA -0.057 4.283 4.340 0.001 0.000 0.237 24 R C 2.494 178.836 176.300 0.070 0.000 1.137 24 R CA 1.861 57.967 56.100 0.010 0.000 0.951 24 R CB -0.902 29.404 30.300 0.010 0.000 0.851 24 R HN 0.309 nan 8.270 nan 0.000 0.434 25 S N 0.245 116.020 115.700 0.125 0.000 2.356 25 S HA -0.092 4.379 4.470 0.001 0.000 0.223 25 S C 2.054 176.860 174.600 0.343 0.000 1.032 25 S CA 1.350 59.712 58.200 0.270 0.000 1.005 25 S CB -0.233 63.242 63.200 0.457 0.000 0.867 25 S HN 0.166 nan 8.310 nan 0.000 0.449 26 V N 2.114 122.151 119.914 0.204 0.000 2.343 26 V HA -0.172 3.949 4.120 0.001 0.000 0.247 26 V C 2.061 178.237 176.094 0.136 0.000 1.051 26 V CA 1.540 63.938 62.300 0.164 0.000 1.036 26 V CB -0.628 31.143 31.823 -0.088 0.000 0.654 26 V HN 0.449 nan 8.190 nan 0.000 0.451 27 I N 0.035 120.646 120.570 0.069 0.000 2.226 27 I HA -0.227 3.944 4.170 0.001 0.000 0.245 27 I C 2.304 178.459 176.117 0.063 0.000 1.100 27 I CA 1.607 62.934 61.300 0.046 0.000 1.374 27 I CB -0.506 37.504 38.000 0.018 0.000 1.057 27 I HN 0.340 nan 8.210 nan 0.000 0.413 28 D N 0.400 120.849 120.400 0.081 0.000 2.117 28 D HA -0.144 4.497 4.640 0.001 0.000 0.197 28 D C 2.191 178.535 176.300 0.073 0.000 0.987 28 D CA 1.590 55.632 54.000 0.070 0.000 0.829 28 D CB -0.414 40.431 40.800 0.075 0.000 0.961 28 D HN 0.280 nan 8.370 nan 0.000 0.460 29 T N 1.150 115.776 114.554 0.120 0.000 2.777 29 T HA -0.040 4.311 4.350 0.001 0.000 0.266 29 T C 2.247 176.989 174.700 0.069 0.000 1.040 29 T CA 0.514 62.669 62.100 0.092 0.000 1.141 29 T CB -0.219 68.736 68.868 0.146 0.000 0.868 29 T HN 0.110 nan 8.240 nan 0.000 0.444 30 L N 0.371 121.644 121.223 0.083 0.000 2.093 30 L HA -0.051 4.290 4.340 0.001 0.000 0.208 30 L C 2.639 179.525 176.870 0.027 0.000 1.085 30 L CA 1.282 56.148 54.840 0.043 0.000 0.755 30 L CB -0.416 41.660 42.059 0.029 0.000 0.904 30 L HN 0.205 nan 8.230 nan 0.000 0.435 31 K N 0.218 120.636 120.400 0.029 0.000 2.097 31 K HA -0.200 4.121 4.320 0.001 0.000 0.206 31 K C 1.989 178.598 176.600 0.016 0.000 1.049 31 K CA 1.667 57.966 56.287 0.020 0.000 0.933 31 K CB -0.110 32.401 32.500 0.019 0.000 0.717 31 K HN 0.510 nan 8.250 nan 0.000 0.442 32 E N 1.101 121.311 120.200 0.017 0.000 2.077 32 E HA -0.240 4.111 4.350 0.001 0.000 0.193 32 E C 1.487 178.091 176.600 0.006 0.000 0.989 32 E CA 1.619 58.024 56.400 0.009 0.000 0.800 32 E CB -0.201 29.501 29.700 0.003 0.000 0.746 32 E HN 0.145 nan 8.360 nan 0.000 0.452 33 D N 0.643 121.048 120.400 0.008 0.000 2.183 33 D HA -0.031 4.610 4.640 0.001 0.000 0.203 33 D C 1.773 178.079 176.300 0.009 0.000 0.969 33 D CA 0.723 54.727 54.000 0.007 0.000 0.842 33 D CB 0.092 40.897 40.800 0.008 0.000 0.957 33 D HN 0.209 nan 8.370 nan 0.000 0.484 34 L N -1.184 120.045 121.223 0.010 0.000 2.607 34 L HA 0.312 4.652 4.340 0.001 0.000 0.228 34 L C 1.157 178.032 176.870 0.009 0.000 1.123 34 L CA 0.288 55.134 54.840 0.010 0.000 0.890 34 L CB 0.291 42.356 42.059 0.011 0.000 1.103 34 L HN 0.178 nan 8.230 nan 0.000 0.468 35 G N 0.136 108.941 108.800 0.008 0.000 2.248 35 G HA2 -0.095 3.866 3.960 0.001 0.000 0.252 35 G HA3 -0.095 3.866 3.960 0.001 0.000 0.252 35 G C 0.777 175.682 174.900 0.007 0.000 1.085 35 G CA 0.144 45.248 45.100 0.007 0.000 0.845 35 G HN 0.608 nan 8.290 nan 0.000 0.494 36 G N -2.480 106.325 108.800 0.008 0.000 2.201 36 G HA2 0.193 4.153 3.960 0.001 0.000 0.212 36 G HA3 0.193 4.153 3.960 0.001 0.000 0.212 36 G C 0.546 175.450 174.900 0.008 0.000 0.994 36 G CA 1.323 46.427 45.100 0.008 0.000 0.644 36 G HN 2.237 nan 8.290 nan 0.000 0.508 37 T N -0.723 113.836 114.554 0.009 0.000 2.901 37 T HA 0.656 5.006 4.350 0.001 0.000 0.293 37 T C 0.817 175.522 174.700 0.009 0.000 1.084 37 T CA -0.519 61.586 62.100 0.008 0.000 1.008 37 T CB 1.405 70.277 68.868 0.008 0.000 1.170 37 T HN 0.306 nan 8.240 nan 0.000 0.509 38 L N 1.510 122.738 121.223 0.008 0.000 2.628 38 L HA 0.324 4.665 4.340 0.001 0.000 0.229 38 L C 0.418 177.294 176.870 0.009 0.000 1.137 38 L CA -0.066 54.778 54.840 0.007 0.000 0.909 38 L CB 0.159 42.221 42.059 0.005 0.000 1.137 38 L HN 0.588 nan 8.230 nan 0.000 0.470 39 D N 1.350 121.756 120.400 0.010 0.000 2.338 39 D HA 0.089 4.729 4.640 0.001 0.000 0.255 39 D C -1.529 174.780 176.300 0.016 0.000 1.237 39 D CA -2.021 51.987 54.000 0.013 0.000 0.883 39 D CB 1.561 42.367 40.800 0.011 0.000 1.087 39 D HN -0.086 nan 8.370 nan 0.000 0.485 40 P HA -0.059 nan 4.420 nan 0.000 0.225 40 P C 0.882 178.197 177.300 0.025 0.000 1.148 40 P CA 0.678 63.793 63.100 0.026 0.000 0.779 40 P CB 0.133 31.857 31.700 0.039 0.000 0.780 41 A N 0.369 123.201 122.820 0.021 0.000 2.125 41 A HA -0.023 4.298 4.320 0.001 0.000 0.219 41 A C 2.232 179.825 177.584 0.015 0.000 1.156 41 A CA 1.534 53.581 52.037 0.017 0.000 0.671 41 A CB -1.326 17.683 19.000 0.015 0.000 0.794 41 A HN 0.223 nan 8.150 nan 0.000 0.459 42 A N -0.341 122.487 122.820 0.014 0.000 2.121 42 A HA -0.051 4.270 4.320 0.001 0.000 0.218 42 A C 1.071 178.663 177.584 0.013 0.000 1.154 42 A CA 0.945 52.989 52.037 0.012 0.000 0.679 42 A CB -0.326 18.681 19.000 0.011 0.000 0.795 42 A HN 0.405 nan 8.150 nan 0.000 0.458 43 D N 0.859 121.269 120.400 0.016 0.000 2.383 43 D HA 0.148 4.788 4.640 0.001 0.000 0.245 43 D C 1.413 177.721 176.300 0.013 0.000 1.263 43 D CA -0.146 53.864 54.000 0.017 0.000 0.936 43 D CB 0.065 40.880 40.800 0.025 0.000 1.053 43 D HN 0.502 nan 8.370 nan 0.000 0.507 44 I N 0.926 121.501 120.570 0.010 0.000 2.252 44 I HA -0.189 3.982 4.170 0.001 0.000 0.245 44 I C 1.386 177.505 176.117 0.003 0.000 1.102 44 I CA 0.783 62.087 61.300 0.006 0.000 1.385 44 I CB -0.517 37.485 38.000 0.005 0.000 1.064 44 I HN 0.096 nan 8.210 nan 0.000 0.414 45 T N 1.544 116.100 114.554 0.003 0.000 2.821 45 T HA 0.081 4.432 4.350 0.001 0.000 0.267 45 T C 2.149 176.845 174.700 -0.007 0.000 1.046 45 T CA 1.328 63.426 62.100 -0.003 0.000 1.139 45 T CB -0.334 68.531 68.868 -0.005 0.000 0.871 45 T HN 0.567 nan 8.240 nan 0.000 0.454 46 A N 2.094 124.914 122.820 0.001 0.000 2.070 46 A HA -0.061 4.260 4.320 0.001 0.000 0.220 46 A C 2.474 180.058 177.584 0.001 0.000 1.159 46 A CA 1.696 53.733 52.037 0.001 0.000 0.656 46 A CB -0.797 18.215 19.000 0.020 0.000 0.800 46 A HN 0.587 nan 8.150 nan 0.000 0.453 47 S N -0.297 115.405 115.700 0.003 0.000 2.547 47 S HA 0.036 4.507 4.470 0.001 0.000 0.235 47 S C 1.430 176.028 174.600 -0.003 0.000 0.980 47 S CA 0.945 59.147 58.200 0.003 0.000 0.941 47 S CB -0.575 62.627 63.200 0.004 0.000 0.763 47 S HN 0.495 nan 8.310 nan 0.000 0.532 48 L N 0.641 121.859 121.223 -0.008 0.000 2.554 48 L HA 0.282 4.623 4.340 0.001 0.000 0.226 48 L C 0.150 177.010 176.870 -0.017 0.000 1.137 48 L CA 0.000 54.833 54.840 -0.012 0.000 0.863 48 L CB -0.227 41.822 42.059 -0.016 0.000 0.985 48 L HN 0.317 nan 8.230 nan 0.000 0.451 49 I N 0.786 121.346 120.570 -0.017 0.000 2.385 49 I HA 0.295 4.465 4.170 0.001 0.000 0.294 49 I C -2.075 174.036 176.117 -0.009 0.000 0.988 49 I CA -2.866 58.422 61.300 -0.021 0.000 1.265 49 I CB 0.745 38.727 38.000 -0.029 0.000 1.388 49 I HN -0.282 nan 8.210 nan 0.000 0.480 50 P HA 0.064 nan 4.420 nan 0.000 0.264 50 P C 0.556 177.858 177.300 0.003 0.000 1.193 50 P CA 0.007 63.106 63.100 -0.002 0.000 0.763 50 P CB 0.683 32.382 31.700 -0.003 0.000 0.810 51 A N 4.074 126.898 122.820 0.006 0.000 1.948 51 A HA -0.234 4.087 4.320 0.001 0.000 0.220 51 A C 1.489 179.081 177.584 0.013 0.000 1.177 51 A CA 2.258 54.302 52.037 0.011 0.000 0.636 51 A CB -1.202 17.804 19.000 0.010 0.000 0.815 51 A HN 0.648 nan 8.150 nan 0.000 0.449 52 D N -1.285 119.120 120.400 0.010 0.000 2.328 52 D HA 0.011 4.652 4.640 0.001 0.000 0.226 52 D C 0.849 177.155 176.300 0.011 0.000 1.066 52 D CA -0.177 53.829 54.000 0.010 0.000 0.861 52 D CB -0.455 40.349 40.800 0.007 0.000 0.912 52 D HN 0.443 nan 8.370 nan 0.000 0.521 53 R N 0.754 121.261 120.500 0.011 0.000 2.491 53 R HA 0.214 4.555 4.340 0.001 0.000 0.283 53 R C -0.557 175.756 176.300 0.021 0.000 1.072 53 R CA -0.326 55.782 56.100 0.013 0.000 1.048 53 R CB 0.408 30.713 30.300 0.009 0.000 0.983 53 R HN -0.002 nan 8.270 nan 0.000 0.450 54 I N 2.990 123.572 120.570 0.020 0.000 2.362 54 I HA 0.250 4.421 4.170 0.001 0.000 0.289 54 I C -0.160 175.976 176.117 0.032 0.000 0.994 54 I CA -0.221 61.092 61.300 0.022 0.000 1.158 54 I CB 1.488 39.494 38.000 0.009 0.000 1.315 54 I HN 0.618 nan 8.210 nan 0.000 0.451 55 S N 3.822 119.552 115.700 0.051 0.000 2.715 55 S HA 0.759 5.230 4.470 0.001 0.000 0.307 55 S C -0.212 174.415 174.600 0.046 0.000 1.119 55 S CA -0.527 57.723 58.200 0.083 0.000 0.937 55 S CB 2.425 65.732 63.200 0.179 0.000 1.150 55 S HN 0.604 nan 8.310 nan 0.000 0.521 56 T N 1.340 115.921 114.554 0.046 0.000 2.886 56 T HA 0.807 5.158 4.350 0.001 0.000 0.292 56 T C -0.761 173.883 174.700 -0.094 0.000 1.012 56 T CA -0.466 61.610 62.100 -0.041 0.000 0.982 56 T CB 1.624 70.467 68.868 -0.041 0.000 1.018 56 T HN 0.792 nan 8.240 nan 0.000 0.451 57 A N 1.954 124.624 122.820 -0.250 0.000 2.569 57 A HA 0.989 5.310 4.320 0.001 0.000 0.290 57 A C -0.298 177.098 177.584 -0.313 0.000 1.136 57 A CA -0.921 50.854 52.037 -0.438 0.000 0.710 57 A CB 1.633 20.021 19.000 -1.020 0.000 1.303 57 A HN 0.923 nan 8.150 nan 0.000 0.413 58 T N -1.294 113.094 114.554 -0.276 0.000 2.906 58 T HA 0.702 5.053 4.350 0.001 0.000 0.295 58 T C -0.836 173.776 174.700 -0.148 0.000 1.061 58 T CA -0.604 61.390 62.100 -0.177 0.000 1.000 58 T CB 1.103 69.910 68.868 -0.102 0.000 1.103 58 T HN 0.488 nan 8.240 nan 0.000 0.486 59 I N 2.886 123.399 120.570 -0.095 0.000 2.354 59 I HA 0.458 4.629 4.170 0.001 0.000 0.292 59 I C -0.469 175.659 176.117 0.018 0.000 0.989 59 I CA -1.178 60.110 61.300 -0.020 0.000 1.188 59 I CB 1.351 39.372 38.000 0.035 0.000 1.342 59 I HN 0.635 nan 8.210 nan 0.000 0.457 60 I N 4.180 124.769 120.570 0.032 0.000 2.603 60 I HA 0.297 4.467 4.170 0.001 0.000 0.300 60 I C 0.503 176.661 176.117 0.067 0.000 1.017 60 I CA -0.540 60.783 61.300 0.039 0.000 1.098 60 I CB 2.047 40.058 38.000 0.019 0.000 1.279 60 I HN 0.452 nan 8.210 nan 0.000 0.437 61 T N 5.011 119.609 114.554 0.074 0.000 2.837 61 T HA 0.374 4.725 4.350 0.001 0.000 0.285 61 T C 0.931 175.666 174.700 0.058 0.000 0.984 61 T CA -0.477 61.674 62.100 0.085 0.000 1.049 61 T CB 0.670 69.603 68.868 0.108 0.000 0.947 61 T HN 0.581 nan 8.240 nan 0.000 0.472 62 R N 2.522 123.054 120.500 0.053 0.000 2.334 62 R HA 0.227 4.568 4.340 0.001 0.000 0.216 62 R C 0.348 176.670 176.300 0.037 0.000 0.905 62 R CA 0.039 56.162 56.100 0.039 0.000 1.064 62 R CB 0.306 30.627 30.300 0.036 0.000 1.046 62 R HN 0.773 nan 8.270 nan 0.000 0.508 63 E N -0.139 120.087 120.200 0.044 0.000 2.433 63 E HA 0.631 4.982 4.350 0.001 0.000 0.278 63 E C -1.337 175.291 176.600 0.047 0.000 0.976 63 E CA -1.028 55.396 56.400 0.040 0.000 0.793 63 E CB 1.260 30.981 29.700 0.035 0.000 1.311 63 E HN -0.065 nan 8.360 nan 0.000 0.460 64 A N 0.494 123.338 122.820 0.040 0.000 2.366 64 A HA 0.739 5.060 4.320 0.001 0.000 0.249 64 A C 0.588 178.202 177.584 0.050 0.000 1.084 64 A CA 0.722 52.785 52.037 0.043 0.000 0.794 64 A CB 0.252 19.271 19.000 0.032 0.000 1.034 64 A HN 1.018 nan 8.150 nan 0.000 0.491 65 G N -1.669 107.165 108.800 0.057 0.000 2.367 65 G HA2 0.463 4.424 3.960 0.001 0.000 0.272 65 G HA3 0.463 4.424 3.960 0.001 0.000 0.272 65 G C -1.531 173.412 174.900 0.071 0.000 1.271 65 G CA 0.045 45.180 45.100 0.059 0.000 0.893 65 G HN 1.335 nan 8.290 nan 0.000 0.485 66 V N 0.740 120.695 119.914 0.068 0.000 2.540 66 V HA 0.623 4.744 4.120 0.001 0.000 0.302 66 V C -0.599 175.558 176.094 0.106 0.000 1.035 66 V CA -0.592 61.753 62.300 0.076 0.000 0.873 66 V CB 1.518 33.354 31.823 0.022 0.000 0.992 66 V HN 0.787 nan 8.190 nan 0.000 0.428 67 F N 4.730 124.688 119.950 0.013 0.000 2.399 67 F HA 0.691 5.219 4.527 0.002 0.000 0.342 67 F C -0.010 175.791 175.800 0.002 0.000 1.106 67 F CA -0.195 57.820 58.000 0.025 0.000 1.196 67 F CB 1.014 40.043 39.000 0.048 0.000 1.163 67 F HN 0.674 nan 8.300 nan 0.000 0.547 68 C N 4.165 122.797 119.300 -1.113 0.000 3.181 68 C HA 0.607 5.068 4.460 0.001 0.000 0.362 68 C C 0.170 174.647 174.990 -0.855 0.000 1.125 68 C CA 0.174 58.715 59.018 -0.796 0.000 1.265 68 C CB 0.893 28.422 27.740 -0.351 0.000 1.632 68 C HN 1.496 nan 8.230 nan 0.000 0.525 69 G N 3.629 112.167 108.800 -0.437 0.000 2.183 69 G HA2 -0.204 3.757 3.960 0.001 0.000 0.168 69 G HA3 -0.204 3.757 3.960 0.001 0.000 0.168 69 G C 0.691 175.635 174.900 0.074 0.000 1.008 69 G CA 0.795 45.823 45.100 -0.119 0.000 0.677 69 G HN 1.119 nan 8.290 nan 0.000 0.498 70 Q N 0.020 119.750 119.800 -0.117 0.000 2.096 70 Q HA -0.106 4.234 4.340 0.001 0.000 0.208 70 Q C 2.492 178.429 176.000 -0.106 0.000 0.993 70 Q CA 1.974 57.559 55.803 -0.365 0.000 0.862 70 Q CB -0.214 28.139 28.738 -0.641 0.000 0.915 70 Q HN 0.672 nan 8.270 nan 0.000 0.416 71 L N -0.781 120.412 121.223 -0.049 0.000 2.083 71 L HA -0.188 4.152 4.340 0.001 0.000 0.209 71 L C 2.464 179.214 176.870 -0.200 0.000 1.083 71 L CA 1.104 55.830 54.840 -0.190 0.000 0.752 71 L CB -0.597 41.181 42.059 -0.468 0.000 0.899 71 L HN 0.446 nan 8.230 nan 0.000 0.433 72 W N -0.206 120.958 121.300 -0.225 0.000 2.409 72 W HA -0.092 4.569 4.660 0.001 0.000 0.299 72 W C 2.653 179.021 176.519 -0.251 0.000 1.203 72 W CA 0.872 57.972 57.345 -0.407 0.000 1.298 72 W CB -0.306 28.776 29.460 -0.629 0.000 1.127 72 W HN 0.186 nan 8.180 nan 0.000 0.528 73 A N 0.620 123.602 122.820 0.271 0.000 1.930 73 A HA -0.194 4.127 4.320 0.001 0.000 0.217 73 A C 1.692 179.528 177.584 0.421 0.000 1.175 73 A CA 1.981 54.265 52.037 0.413 0.000 0.627 73 A CB -0.847 18.569 19.000 0.693 0.000 0.815 73 A HN 0.070 nan 8.150 nan 0.000 0.443 74 D N -0.582 120.046 120.400 0.380 0.000 2.117 74 D HA -0.149 4.492 4.640 0.001 0.000 0.197 74 D C 1.902 178.298 176.300 0.160 0.000 0.987 74 D CA 1.680 55.866 54.000 0.309 0.000 0.829 74 D CB -0.263 40.664 40.800 0.212 0.000 0.961 74 D HN 0.579 nan 8.370 nan 0.000 0.460 75 E N 0.470 120.679 120.200 0.015 0.000 2.110 75 E HA -0.110 4.241 4.350 0.001 0.000 0.193 75 E C 2.073 178.643 176.600 -0.051 0.000 0.988 75 E CA 0.469 56.825 56.400 -0.072 0.000 0.804 75 E CB -0.163 29.407 29.700 -0.217 0.000 0.745 75 E HN -0.012 nan 8.360 nan 0.000 0.458 76 V N 0.184 120.059 119.914 -0.065 0.000 2.282 76 V HA -0.278 3.843 4.120 0.001 0.000 0.249 76 V C 1.987 177.940 176.094 -0.234 0.000 1.057 76 V CA 2.101 64.302 62.300 -0.165 0.000 1.032 76 V CB -0.596 31.067 31.823 -0.267 0.000 0.645 76 V HN 0.298 nan 8.190 nan 0.000 0.447 77 F N 0.194 120.179 119.950 0.058 0.000 2.259 77 F HA -0.051 4.477 4.527 0.001 0.000 0.298 77 F C 2.339 178.154 175.800 0.025 0.000 1.088 77 F CA 1.710 59.736 58.000 0.044 0.000 1.358 77 F CB -0.465 38.560 39.000 0.042 0.000 1.040 77 F HN 0.066 nan 8.300 nan 0.000 0.505 78 K N 0.077 120.564 120.400 0.145 0.000 2.026 78 K HA -0.195 4.126 4.320 0.001 0.000 0.208 78 K C 2.056 178.678 176.600 0.037 0.000 1.048 78 K CA 1.353 57.684 56.287 0.073 0.000 0.929 78 K CB -0.086 32.433 32.500 0.032 0.000 0.713 78 K HN 0.120 nan 8.250 nan 0.000 0.439 79 Q N 0.553 120.357 119.800 0.007 0.000 2.170 79 Q HA -0.091 4.250 4.340 0.001 0.000 0.203 79 Q C 2.001 178.003 176.000 0.003 0.000 0.976 79 Q CA 1.038 56.836 55.803 -0.008 0.000 0.858 79 Q CB -0.032 28.690 28.738 -0.026 0.000 0.907 79 Q HN 0.422 nan 8.270 nan 0.000 0.433 80 L N -0.834 120.394 121.223 0.008 0.000 2.599 80 L HA 0.069 4.409 4.340 0.001 0.000 0.230 80 L C 1.120 178.026 176.870 0.060 0.000 1.141 80 L CA 0.624 55.480 54.840 0.027 0.000 0.877 80 L CB -0.041 42.029 42.059 0.018 0.000 1.009 80 L HN 0.374 nan 8.230 nan 0.000 0.447 81 G N -1.645 107.190 108.800 0.059 0.000 2.318 81 G HA2 -0.138 3.823 3.960 0.001 0.000 0.172 81 G HA3 -0.138 3.823 3.960 0.001 0.000 0.172 81 G C 0.870 175.806 174.900 0.061 0.000 1.002 81 G CA -0.306 44.827 45.100 0.055 0.000 0.697 81 G HN 0.394 nan 8.290 nan 0.000 0.483 82 G N -0.214 108.638 108.800 0.087 0.000 2.166 82 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 82 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 82 G C 0.977 175.912 174.900 0.058 0.000 0.986 82 G CA 1.596 46.741 45.100 0.076 0.000 0.683 82 G HN 0.863 nan 8.290 nan 0.000 0.527 83 Q N -0.966 118.873 119.800 0.065 0.000 2.311 83 Q HA 0.223 4.563 4.340 0.001 0.000 0.203 83 Q C 1.203 177.207 176.000 0.007 0.000 0.954 83 Q CA 0.745 56.570 55.803 0.036 0.000 0.885 83 Q CB 0.448 29.212 28.738 0.043 0.000 0.963 83 Q HN 0.481 nan 8.270 nan 0.000 0.471 84 V N 1.053 120.971 119.914 0.006 0.000 2.498 84 V HA 0.121 4.242 4.120 0.001 0.000 0.279 84 V C 0.017 176.028 176.094 -0.139 0.000 1.048 84 V CA -0.267 61.956 62.300 -0.128 0.000 0.967 84 V CB 1.542 33.169 31.823 -0.327 0.000 0.988 84 V HN 0.007 nan 8.190 nan 0.000 0.473 85 S N 5.567 121.167 115.700 -0.166 0.000 2.489 85 S HA 0.711 5.182 4.470 0.001 0.000 0.291 85 S C -0.676 173.781 174.600 -0.239 0.000 1.151 85 S CA -0.605 57.508 58.200 -0.144 0.000 1.082 85 S CB 0.479 63.616 63.200 -0.105 0.000 1.019 85 S HN 0.529 nan 8.310 nan 0.000 0.492 86 I N 3.724 124.153 120.570 -0.234 0.000 2.418 86 I HA 0.367 4.538 4.170 0.001 0.000 0.287 86 I C -0.126 175.751 176.117 -0.399 0.000 1.008 86 I CA -0.471 60.587 61.300 -0.403 0.000 1.104 86 I CB 1.877 39.603 38.000 -0.457 0.000 1.264 86 I HN 0.634 nan 8.210 nan 0.000 0.438 87 E N 6.597 126.509 120.200 -0.481 0.000 2.055 87 E HA 0.234 4.585 4.350 0.001 0.000 0.274 87 E C -1.540 174.633 176.600 -0.712 0.000 0.949 87 E CA -0.678 55.469 56.400 -0.422 0.000 0.775 87 E CB 0.811 30.329 29.700 -0.304 0.000 1.097 87 E HN 0.399 nan 8.360 nan 0.000 0.404 88 W N 3.296 124.385 121.300 -0.350 0.000 2.287 88 W HA 0.175 4.836 4.660 0.002 0.000 0.313 88 W C 1.087 177.342 176.519 -0.440 0.000 1.267 88 W CA -0.456 56.670 57.345 -0.366 0.000 1.201 88 W CB 0.777 30.136 29.460 -0.169 0.000 1.196 88 W HN 0.612 nan 8.180 nan 0.000 0.536 89 H N 2.152 121.282 119.070 0.100 0.000 2.652 89 H HA 0.219 4.776 4.556 0.002 0.000 0.274 89 H C 0.182 175.506 175.328 -0.007 0.000 1.021 89 H CA 0.220 56.279 56.048 0.019 0.000 1.187 89 H CB -0.125 29.618 29.762 -0.033 0.000 1.505 89 H HN 0.231 nan 8.280 nan 0.000 0.530 90 V N -1.733 118.203 119.914 0.036 0.000 3.159 90 V HA 0.552 4.673 4.120 0.001 0.000 0.308 90 V C -0.971 175.050 176.094 -0.122 0.000 1.190 90 V CA -1.114 61.124 62.300 -0.104 0.000 1.037 90 V CB 3.168 34.784 31.823 -0.344 0.000 1.060 90 V HN -0.027 nan 8.190 nan 0.000 0.437 91 Q N 0.117 119.900 119.800 -0.029 0.000 2.413 91 Q HA 0.450 4.791 4.340 0.001 0.000 0.276 91 Q C -1.576 174.588 176.000 0.274 0.000 1.099 91 Q CA -1.000 54.844 55.803 0.070 0.000 0.814 91 Q CB 2.187 30.955 28.738 0.050 0.000 1.379 91 Q HN 0.847 nan 8.270 nan 0.000 0.436 92 D N 0.563 121.141 120.400 0.297 0.000 2.583 92 D HA 0.126 4.767 4.640 0.001 0.000 0.232 92 D C 1.079 177.451 176.300 0.119 0.000 1.128 92 D CA 2.062 56.198 54.000 0.226 0.000 0.859 92 D CB 0.667 41.561 40.800 0.157 0.000 1.169 92 D HN 0.838 nan 8.370 nan 0.000 0.481 93 G N 2.366 111.209 108.800 0.072 0.000 2.234 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.235 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.235 93 G C 0.097 175.035 174.900 0.063 0.000 0.997 93 G CA -0.157 44.954 45.100 0.017 0.000 0.623 93 G HN 0.534 nan 8.290 nan 0.000 0.514 94 D N 1.630 122.105 120.400 0.126 0.000 2.399 94 D HA 0.471 5.111 4.640 0.001 0.000 0.241 94 D C 0.734 177.098 176.300 0.106 0.000 1.133 94 D CA 0.688 54.750 54.000 0.103 0.000 0.890 94 D CB 0.866 41.724 40.800 0.096 0.000 1.201 94 D HN 0.103 nan 8.370 nan 0.000 0.432 95 T N 2.046 116.642 114.554 0.070 0.000 2.869 95 T HA 0.405 4.756 4.350 0.001 0.000 0.295 95 T C 0.338 175.079 174.700 0.068 0.000 0.987 95 T CA -0.385 61.753 62.100 0.063 0.000 1.109 95 T CB 0.372 69.265 68.868 0.042 0.000 0.932 95 T HN 0.076 nan 8.240 nan 0.000 0.518 96 L N 2.769 124.037 121.223 0.076 0.000 2.330 96 L HA 0.661 5.002 4.340 0.001 0.000 0.271 96 L C 0.747 177.648 176.870 0.052 0.000 1.013 96 L CA -1.016 53.866 54.840 0.071 0.000 0.816 96 L CB 2.088 44.209 42.059 0.104 0.000 1.287 96 L HN 0.692 nan 8.230 nan 0.000 0.435 97 T N -1.394 113.184 114.554 0.041 0.000 2.942 97 T HA 0.591 4.942 4.350 0.001 0.000 0.289 97 T C -2.780 171.939 174.700 0.031 0.000 1.044 97 T CA -2.458 59.660 62.100 0.031 0.000 1.023 97 T CB 1.742 70.622 68.868 0.020 0.000 1.123 97 T HN 0.166 nan 8.240 nan 0.000 0.512 98 P HA 0.232 nan 4.420 nan 0.000 0.266 98 P C 0.164 177.476 177.300 0.020 0.000 1.195 98 P CA 0.266 63.381 63.100 0.026 0.000 0.768 98 P CB 0.070 31.782 31.700 0.021 0.000 0.838 99 N N -1.079 117.634 118.700 0.023 0.000 2.800 99 N HA -0.208 4.533 4.740 0.001 0.000 0.250 99 N C 0.075 175.589 175.510 0.007 0.000 1.078 99 N CA 0.868 53.927 53.050 0.014 0.000 0.804 99 N CB -1.413 37.079 38.487 0.008 0.000 1.135 99 N HN 0.642 nan 8.380 nan 0.000 0.565 100 Q N 0.675 120.483 119.800 0.014 0.000 2.327 100 Q HA 0.226 4.567 4.340 0.001 0.000 0.254 100 Q C -0.526 175.477 176.000 0.004 0.000 0.952 100 Q CA 0.190 55.995 55.803 0.004 0.000 0.884 100 Q CB 0.680 29.426 28.738 0.015 0.000 1.224 100 Q HN 0.144 nan 8.270 nan 0.000 0.422 101 T N 5.252 119.792 114.554 -0.024 0.000 2.794 101 T HA 0.193 4.544 4.350 0.001 0.000 0.296 101 T C 1.110 175.839 174.700 0.050 0.000 0.949 101 T CA -0.293 61.798 62.100 -0.015 0.000 1.101 101 T CB 0.542 69.348 68.868 -0.104 0.000 0.905 101 T HN 0.583 nan 8.240 nan 0.000 0.516 102 L N 1.905 123.169 121.223 0.069 0.000 2.200 102 L HA 0.249 4.590 4.340 0.001 0.000 0.200 102 L C 1.093 178.000 176.870 0.062 0.000 1.072 102 L CA 0.205 55.074 54.840 0.048 0.000 0.787 102 L CB -0.012 42.102 42.059 0.092 0.000 0.957 102 L HN 0.771 nan 8.230 nan 0.000 0.459 103 C N -2.156 117.120 119.300 -0.040 0.000 3.311 103 C HA 0.659 5.120 4.460 0.001 0.000 0.325 103 C C -0.136 174.713 174.990 -0.235 0.000 1.352 103 C CA -0.768 58.019 59.018 -0.384 0.000 1.308 103 C CB 1.160 28.250 27.740 -1.084 0.000 1.619 103 C HN 0.293 nan 8.230 nan 0.000 0.469 104 T N 0.375 114.742 114.554 -0.311 0.000 2.812 104 T HA 0.751 5.101 4.350 0.001 0.000 0.282 104 T C -0.972 173.528 174.700 -0.333 0.000 0.990 104 T CA -0.429 61.556 62.100 -0.193 0.000 0.960 104 T CB 1.068 69.937 68.868 0.001 0.000 0.948 104 T HN 0.723 nan 8.240 nan 0.000 0.438 105 L N 2.491 123.517 121.223 -0.329 0.000 2.346 105 L HA 0.786 5.126 4.340 0.001 0.000 0.274 105 L C 0.257 176.961 176.870 -0.276 0.000 1.007 105 L CA -0.485 54.125 54.840 -0.383 0.000 0.818 105 L CB 2.290 44.048 42.059 -0.501 0.000 1.284 105 L HN 0.822 nan 8.230 nan 0.000 0.424 106 T N 0.948 115.355 114.554 -0.244 0.000 2.921 106 T HA 0.877 5.228 4.350 0.001 0.000 0.297 106 T C -0.173 174.450 174.700 -0.128 0.000 1.013 106 T CA -0.530 61.481 62.100 -0.149 0.000 0.990 106 T CB 1.940 70.743 68.868 -0.109 0.000 1.023 106 T HN 1.017 nan 8.240 nan 0.000 0.447 107 G N 2.759 111.516 108.800 -0.071 0.000 2.333 107 G HA2 0.459 4.420 3.960 0.001 0.000 0.288 107 G HA3 0.459 4.420 3.960 0.001 0.000 0.288 107 G C -3.411 171.494 174.900 0.009 0.000 1.286 107 G CA -0.917 44.161 45.100 -0.037 0.000 0.865 107 G HN 0.497 nan 8.290 nan 0.000 0.506 108 P HA 0.312 nan 4.420 nan 0.000 0.261 108 P C 0.970 178.314 177.300 0.074 0.000 1.183 108 P CA 0.874 64.001 63.100 0.046 0.000 0.761 108 P CB 1.112 32.842 31.700 0.050 0.000 0.785 109 A N 5.515 128.377 122.820 0.070 0.000 1.917 109 A HA -0.271 4.050 4.320 0.001 0.000 0.219 109 A C 2.048 179.690 177.584 0.097 0.000 1.182 109 A CA 1.544 53.637 52.037 0.093 0.000 0.633 109 A CB -0.761 18.266 19.000 0.045 0.000 0.819 109 A HN 0.498 nan 8.150 nan 0.000 0.448 110 R N -0.676 119.865 120.500 0.068 0.000 2.105 110 R HA -0.096 4.245 4.340 0.001 0.000 0.239 110 R C 1.892 178.257 176.300 0.108 0.000 1.135 110 R CA 1.420 57.561 56.100 0.067 0.000 0.967 110 R CB -0.427 29.901 30.300 0.046 0.000 0.861 110 R HN 0.475 nan 8.270 nan 0.000 0.442 111 I N 0.956 121.605 120.570 0.131 0.000 2.286 111 I HA -0.199 3.972 4.170 0.001 0.000 0.245 111 I C 2.352 178.656 176.117 0.312 0.000 1.104 111 I CA 1.235 62.648 61.300 0.189 0.000 1.397 111 I CB -0.907 37.206 38.000 0.188 0.000 1.072 111 I HN 0.180 nan 8.210 nan 0.000 0.417 112 L N 0.156 121.554 121.223 0.292 0.000 2.046 112 L HA -0.211 4.130 4.340 0.001 0.000 0.208 112 L C 2.646 179.760 176.870 0.407 0.000 1.077 112 L CA 1.236 56.294 54.840 0.364 0.000 0.747 112 L CB -0.514 41.711 42.059 0.276 0.000 0.896 112 L HN 0.194 nan 8.230 nan 0.000 0.432 113 L N -0.999 120.412 121.223 0.313 0.000 2.046 113 L HA -0.194 4.146 4.340 0.001 0.000 0.208 113 L C 2.574 179.552 176.870 0.179 0.000 1.077 113 L CA 1.463 56.445 54.840 0.237 0.000 0.747 113 L CB -0.797 41.317 42.059 0.091 0.000 0.896 113 L HN 0.251 nan 8.230 nan 0.000 0.432 114 T N -0.695 113.948 114.554 0.148 0.000 2.812 114 T HA -0.076 4.275 4.350 0.001 0.000 0.264 114 T C 1.761 176.495 174.700 0.057 0.000 1.042 114 T CA 1.305 63.459 62.100 0.089 0.000 1.140 114 T CB -0.366 68.541 68.868 0.065 0.000 0.870 114 T HN 0.531 nan 8.240 nan 0.000 0.445 115 G N 0.748 109.583 108.800 0.059 0.000 2.464 115 G HA2 -0.083 3.877 3.960 0.001 0.000 0.217 115 G HA3 -0.083 3.877 3.960 0.001 0.000 0.217 115 G C 1.243 176.129 174.900 -0.023 0.000 1.138 115 G CA 0.692 45.665 45.100 -0.212 0.000 0.793 115 G HN 0.594 nan 8.290 nan 0.000 0.539 116 E N 0.580 120.928 120.200 0.245 0.000 2.072 116 E HA -0.357 3.994 4.350 0.001 0.000 0.218 116 E C 2.439 179.141 176.600 0.170 0.000 1.051 116 E CA 1.796 58.352 56.400 0.260 0.000 0.880 116 E CB -0.169 29.692 29.700 0.267 0.000 0.783 116 E HN 0.249 nan 8.360 nan 0.000 0.473 117 R N 0.709 121.284 120.500 0.125 0.000 2.081 117 R HA -0.105 4.236 4.340 0.001 0.000 0.235 117 R C 1.893 178.237 176.300 0.073 0.000 1.131 117 R CA 2.334 58.488 56.100 0.090 0.000 0.960 117 R CB -0.606 29.733 30.300 0.066 0.000 0.856 117 R HN 0.344 nan 8.270 nan 0.000 0.436 118 N N -0.266 118.471 118.700 0.061 0.000 2.084 118 N HA -0.131 4.610 4.740 0.001 0.000 0.190 118 N C 1.620 177.256 175.510 0.209 0.000 1.030 118 N CA 1.677 54.775 53.050 0.080 0.000 0.849 118 N CB -0.284 38.232 38.487 0.048 0.000 1.012 118 N HN 0.330 nan 8.380 nan 0.000 0.423 119 A N 0.939 123.871 122.820 0.187 0.000 1.902 119 A HA -0.113 4.207 4.320 0.001 0.000 0.217 119 A C 2.149 179.926 177.584 0.322 0.000 1.181 119 A CA 1.264 53.486 52.037 0.309 0.000 0.623 119 A CB -0.511 18.700 19.000 0.351 0.000 0.818 119 A HN 0.191 nan 8.150 nan 0.000 0.443 120 M N -0.362 119.373 119.600 0.226 0.000 2.159 120 M HA -0.151 4.330 4.480 0.001 0.000 0.263 120 M C 1.707 178.080 176.300 0.122 0.000 1.063 120 M CA 1.240 56.648 55.300 0.181 0.000 1.110 120 M CB -0.546 32.137 32.600 0.138 0.000 1.374 120 M HN 0.383 nan 8.290 nan 0.000 0.411 121 N N 0.273 119.008 118.700 0.058 0.000 2.166 121 N HA -0.114 4.627 4.740 0.001 0.000 0.186 121 N C 1.448 176.879 175.510 -0.132 0.000 1.019 121 N CA 1.417 54.422 53.050 -0.074 0.000 0.856 121 N CB -0.391 37.992 38.487 -0.172 0.000 0.993 121 N HN 0.268 nan 8.380 nan 0.000 0.426 122 F N 1.029 120.984 119.950 0.008 0.000 2.128 122 F HA 0.096 4.624 4.527 0.001 0.000 0.295 122 F C 2.238 177.979 175.800 -0.098 0.000 1.100 122 F CA 0.533 58.496 58.000 -0.062 0.000 1.260 122 F CB -0.442 38.567 39.000 0.015 0.000 1.009 122 F HN -0.060 nan 8.300 nan 0.000 0.476 123 I N 0.338 121.032 120.570 0.205 0.000 2.226 123 I HA -0.316 3.855 4.170 0.001 0.000 0.245 123 I C 2.608 178.743 176.117 0.029 0.000 1.100 123 I CA 1.637 62.998 61.300 0.101 0.000 1.374 123 I CB -0.741 37.421 38.000 0.271 0.000 1.057 123 I HN 0.289 nan 8.210 nan 0.000 0.413 124 Q N 0.337 120.167 119.800 0.049 0.000 2.167 124 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 124 Q C 1.852 177.834 176.000 -0.029 0.000 0.970 124 Q CA 1.870 57.686 55.803 0.022 0.000 0.855 124 Q CB -0.520 28.235 28.738 0.028 0.000 0.911 124 Q HN 0.359 nan 8.270 nan 0.000 0.438 125 T N 1.473 115.988 114.554 -0.065 0.000 2.698 125 T HA -0.031 4.320 4.350 0.001 0.000 0.260 125 T C 1.712 176.339 174.700 -0.122 0.000 1.044 125 T CA 1.043 63.084 62.100 -0.099 0.000 1.149 125 T CB -0.079 68.702 68.868 -0.144 0.000 0.864 125 T HN 0.086 nan 8.240 nan 0.000 0.419 126 L N 1.368 122.486 121.223 -0.176 0.000 2.056 126 L HA 0.032 4.373 4.340 0.001 0.000 0.207 126 L C 2.722 179.480 176.870 -0.188 0.000 1.078 126 L CA 1.437 56.139 54.840 -0.231 0.000 0.749 126 L CB -1.161 40.670 42.059 -0.380 0.000 0.901 126 L HN 0.163 nan 8.230 nan 0.000 0.433 127 S N -0.277 115.320 115.700 -0.172 0.000 2.402 127 S HA -0.096 4.375 4.470 0.001 0.000 0.229 127 S C 2.096 176.661 174.600 -0.059 0.000 1.021 127 S CA 1.034 59.159 58.200 -0.126 0.000 0.974 127 S CB -0.712 62.453 63.200 -0.059 0.000 0.800 127 S HN 0.581 nan 8.310 nan 0.000 0.484 128 G N 0.236 109.008 108.800 -0.047 0.000 2.418 128 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 128 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 128 G C 1.744 176.630 174.900 -0.023 0.000 1.158 128 G CA 1.057 46.145 45.100 -0.020 0.000 0.771 128 G HN 0.603 nan 8.290 nan 0.000 0.545 129 C N 0.876 120.145 119.300 -0.052 0.000 2.446 129 C HA 0.293 4.754 4.460 0.001 0.000 0.277 129 C C 3.413 178.368 174.990 -0.059 0.000 1.275 129 C CA 1.567 60.552 59.018 -0.056 0.000 1.727 129 C CB -1.042 26.650 27.740 -0.080 0.000 2.010 129 C HN 0.523 nan 8.230 nan 0.000 0.486 130 A N -0.042 122.729 122.820 -0.081 0.000 1.902 130 A HA -0.108 4.213 4.320 0.001 0.000 0.217 130 A C 2.310 179.874 177.584 -0.033 0.000 1.181 130 A CA 2.574 54.561 52.037 -0.083 0.000 0.623 130 A CB -1.334 17.595 19.000 -0.118 0.000 0.818 130 A HN 0.634 nan 8.150 nan 0.000 0.443 131 T N 0.315 114.862 114.554 -0.011 0.000 2.708 131 T HA -0.034 4.316 4.350 0.001 0.000 0.266 131 T C 2.248 176.977 174.700 0.047 0.000 1.037 131 T CA 1.681 63.794 62.100 0.021 0.000 1.146 131 T CB -0.483 68.401 68.868 0.027 0.000 0.865 131 T HN 0.599 nan 8.240 nan 0.000 0.435 132 A N 1.333 124.186 122.820 0.056 0.000 1.902 132 A HA -0.136 4.185 4.320 0.001 0.000 0.217 132 A C 2.566 180.254 177.584 0.173 0.000 1.181 132 A CA 2.158 54.268 52.037 0.123 0.000 0.623 132 A CB -1.338 17.728 19.000 0.110 0.000 0.818 132 A HN 0.478 nan 8.150 nan 0.000 0.443 133 T N 0.515 115.109 114.554 0.066 0.000 2.684 133 T HA -0.114 4.237 4.350 0.001 0.000 0.267 133 T C 2.217 176.978 174.700 0.102 0.000 1.036 133 T CA 1.876 64.002 62.100 0.044 0.000 1.148 133 T CB -0.573 68.275 68.868 -0.034 0.000 0.863 133 T HN 0.633 nan 8.240 nan 0.000 0.436 134 A N 1.768 124.625 122.820 0.062 0.000 1.940 134 A HA -0.172 4.149 4.320 0.001 0.000 0.219 134 A C 2.386 180.018 177.584 0.081 0.000 1.176 134 A CA 1.477 53.547 52.037 0.055 0.000 0.631 134 A CB -0.506 18.512 19.000 0.029 0.000 0.814 134 A HN 0.431 nan 8.150 nan 0.000 0.446 135 R N -1.980 118.582 120.500 0.104 0.000 2.075 135 R HA -0.134 4.206 4.340 0.001 0.000 0.232 135 R C 2.031 178.361 176.300 0.050 0.000 1.126 135 R CA 1.723 57.859 56.100 0.060 0.000 0.963 135 R CB -0.525 29.793 30.300 0.030 0.000 0.858 135 R HN 0.704 nan 8.270 nan 0.000 0.435 136 Y N 0.480 120.789 120.300 0.014 0.000 2.145 136 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 136 Y C 2.523 178.438 175.900 0.025 0.000 1.145 136 Y CA 1.069 59.181 58.100 0.020 0.000 1.148 136 Y CB -0.327 38.147 38.460 0.023 0.000 0.981 136 Y HN -0.197 nan 8.280 nan 0.000 0.507 137 V N 0.282 120.309 119.914 0.188 0.000 2.392 137 V HA -0.377 3.744 4.120 0.001 0.000 0.249 137 V C 2.295 178.435 176.094 0.077 0.000 1.059 137 V CA 2.221 64.593 62.300 0.119 0.000 1.051 137 V CB -0.745 31.130 31.823 0.086 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.455 138 Q N -0.285 119.548 119.800 0.056 0.000 2.135 138 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 138 Q C 2.183 178.193 176.000 0.016 0.000 0.981 138 Q CA 1.707 57.526 55.803 0.027 0.000 0.856 138 Q CB -0.050 28.696 28.738 0.013 0.000 0.902 138 Q HN 0.584 nan 8.270 nan 0.000 0.425 139 E N 0.168 120.372 120.200 0.008 0.000 2.274 139 E HA -0.078 4.273 4.350 0.001 0.000 0.194 139 E C 1.821 178.432 176.600 0.018 0.000 0.996 139 E CA 0.566 56.963 56.400 -0.005 0.000 0.840 139 E CB 0.117 29.792 29.700 -0.042 0.000 0.772 139 E HN 0.479 nan 8.360 nan 0.000 0.491 140 L N 0.274 121.522 121.223 0.042 0.000 2.558 140 L HA 0.017 4.357 4.340 0.001 0.000 0.225 140 L C 2.069 178.958 176.870 0.031 0.000 1.128 140 L CA 0.106 54.972 54.840 0.043 0.000 0.868 140 L CB -0.158 41.941 42.059 0.067 0.000 1.006 140 L HN -0.023 nan 8.230 nan 0.000 0.454 141 K N 0.977 121.395 120.400 0.029 0.000 2.056 141 K HA -0.283 4.038 4.320 0.001 0.000 0.225 141 K C 1.883 178.493 176.600 0.016 0.000 1.053 141 K CA 2.112 58.413 56.287 0.023 0.000 0.966 141 K CB -0.785 31.726 32.500 0.017 0.000 0.735 141 K HN 0.470 nan 8.250 nan 0.000 0.455 142 G N 0.856 109.662 108.800 0.011 0.000 2.679 142 G HA2 -0.124 3.837 3.960 0.001 0.000 0.212 142 G HA3 -0.124 3.837 3.960 0.001 0.000 0.212 142 G C 0.662 175.564 174.900 0.002 0.000 1.137 142 G CA 0.942 46.045 45.100 0.006 0.000 0.787 142 G HN 0.514 nan 8.290 nan 0.000 0.534 143 T N -3.537 111.019 114.554 0.002 0.000 2.948 143 T HA 0.501 4.851 4.350 0.001 0.000 0.285 143 T C 0.601 175.291 174.700 -0.016 0.000 1.019 143 T CA -0.616 61.480 62.100 -0.008 0.000 1.013 143 T CB 1.839 70.702 68.868 -0.008 0.000 1.117 143 T HN -0.127 nan 8.240 nan 0.000 0.533 144 Q N -0.257 119.521 119.800 -0.037 0.000 2.280 144 Q HA 0.285 4.626 4.340 0.001 0.000 0.201 144 Q C 0.448 176.386 176.000 -0.104 0.000 0.890 144 Q CA -0.204 55.563 55.803 -0.061 0.000 0.947 144 Q CB -0.636 28.058 28.738 -0.073 0.000 1.081 144 Q HN 0.735 nan 8.270 nan 0.000 0.502 145 C N 1.311 120.564 119.300 -0.079 0.000 2.601 145 C HA 0.443 4.903 4.460 0.001 0.000 0.409 145 C C 0.138 175.096 174.990 -0.054 0.000 1.293 145 C CA -0.322 58.638 59.018 -0.098 0.000 2.101 145 C CB -0.117 27.599 27.740 -0.040 0.000 2.639 145 C HN 0.411 nan 8.230 nan 0.000 0.592 146 R N 3.292 123.742 120.500 -0.083 0.000 2.711 146 R HA 0.631 4.972 4.340 0.001 0.000 0.284 146 R C -1.221 175.216 176.300 0.228 0.000 0.968 146 R CA -0.839 55.303 56.100 0.069 0.000 0.924 146 R CB 1.495 31.706 30.300 -0.148 0.000 1.162 146 R HN 0.607 nan 8.270 nan 0.000 0.465 147 L N 3.343 124.735 121.223 0.282 0.000 2.276 147 L HA 0.416 4.757 4.340 0.001 0.000 0.286 147 L C -1.149 175.845 176.870 0.205 0.000 1.061 147 L CA 0.084 55.048 54.840 0.205 0.000 0.807 147 L CB 0.813 42.968 42.059 0.160 0.000 1.177 147 L HN 0.448 nan 8.230 nan 0.000 0.429 148 L N 3.548 124.820 121.223 0.082 0.000 2.333 148 L HA 0.518 4.859 4.340 0.001 0.000 0.269 148 L C -0.508 176.325 176.870 -0.062 0.000 1.010 148 L CA -1.073 53.770 54.840 0.004 0.000 0.818 148 L CB 1.912 43.894 42.059 -0.129 0.000 1.306 148 L HN 0.651 nan 8.230 nan 0.000 0.430 149 D N -0.377 119.995 120.400 -0.046 0.000 2.506 149 D HA 0.601 5.241 4.640 0.001 0.000 0.272 149 D C -0.028 176.213 176.300 -0.097 0.000 1.214 149 D CA -0.352 53.605 54.000 -0.071 0.000 1.067 149 D CB 1.098 41.874 40.800 -0.039 0.000 1.117 149 D HN 0.607 nan 8.370 nan 0.000 0.578 150 T N -4.703 109.805 114.554 -0.078 0.000 2.654 150 T HA 0.483 4.834 4.350 0.001 0.000 0.289 150 T C 0.398 175.086 174.700 -0.020 0.000 1.062 150 T CA -1.008 61.049 62.100 -0.071 0.000 1.041 150 T CB 1.103 69.905 68.868 -0.110 0.000 1.417 150 T HN 0.301 nan 8.240 nan 0.000 0.510 151 R N 0.020 120.512 120.500 -0.013 0.000 2.334 151 R HA 0.222 4.562 4.340 0.001 0.000 0.220 151 R C 0.116 176.403 176.300 -0.023 0.000 0.917 151 R CA 0.002 56.097 56.100 -0.008 0.000 1.073 151 R CB 0.055 30.356 30.300 0.001 0.000 1.056 151 R HN 0.380 nan 8.270 nan 0.000 0.506 152 K N 1.902 122.274 120.400 -0.047 0.000 2.180 152 K HA 0.067 4.388 4.320 0.001 0.000 0.250 152 K C -0.343 176.215 176.600 -0.070 0.000 1.135 152 K CA 0.007 56.256 56.287 -0.063 0.000 1.037 152 K CB 0.743 33.188 32.500 -0.092 0.000 1.624 152 K HN 0.044 nan 8.250 nan 0.000 0.382 153 T N -1.495 113.033 114.554 -0.043 0.000 2.907 153 T HA 0.467 4.818 4.350 0.001 0.000 0.292 153 T C 0.287 174.972 174.700 -0.026 0.000 1.043 153 T CA -0.936 61.143 62.100 -0.036 0.000 1.003 153 T CB 1.168 70.029 68.868 -0.012 0.000 1.084 153 T HN 0.201 nan 8.240 nan 0.000 0.483 154 I N 2.969 123.523 120.570 -0.026 0.000 2.668 154 I HA 0.169 4.339 4.170 0.001 0.000 0.285 154 I C -1.987 174.128 176.117 -0.003 0.000 1.168 154 I CA -1.682 59.607 61.300 -0.018 0.000 1.424 154 I CB 0.222 38.207 38.000 -0.024 0.000 1.377 154 I HN 0.437 nan 8.210 nan 0.000 0.560 155 P HA -0.033 nan 4.420 nan 0.000 0.263 155 P C 0.846 178.159 177.300 0.023 0.000 1.175 155 P CA 0.849 63.957 63.100 0.013 0.000 0.761 155 P CB 0.531 32.237 31.700 0.010 0.000 0.794 156 G N 2.381 111.205 108.800 0.039 0.000 2.234 156 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 156 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 156 G C 0.467 175.416 174.900 0.082 0.000 0.987 156 G CA 0.147 45.282 45.100 0.059 0.000 0.625 156 G HN 0.515 nan 8.290 nan 0.000 0.532 157 L N -0.009 121.252 121.223 0.063 0.000 3.014 157 L HA 0.353 4.693 4.340 0.001 0.000 0.263 157 L C 2.199 179.110 176.870 0.068 0.000 1.207 157 L CA 0.080 54.961 54.840 0.069 0.000 1.017 157 L CB 0.391 42.460 42.059 0.016 0.000 1.360 157 L HN 0.183 nan 8.230 nan 0.000 0.560 158 R N 1.717 122.263 120.500 0.077 0.000 2.115 158 R HA -0.224 4.117 4.340 0.001 0.000 0.239 158 R C 2.430 178.798 176.300 0.114 0.000 1.133 158 R CA 2.660 58.808 56.100 0.080 0.000 0.935 158 R CB -0.628 29.725 30.300 0.089 0.000 0.853 158 R HN 0.424 nan 8.270 nan 0.000 0.433 159 S N -0.414 115.381 115.700 0.158 0.000 2.383 159 S HA -0.026 4.445 4.470 0.001 0.000 0.227 159 S C 2.193 176.935 174.600 0.237 0.000 1.026 159 S CA 0.885 59.204 58.200 0.199 0.000 0.981 159 S CB -0.550 62.773 63.200 0.205 0.000 0.818 159 S HN 0.483 nan 8.310 nan 0.000 0.472 160 A N 1.971 124.931 122.820 0.233 0.000 1.898 160 A HA 0.194 4.515 4.320 0.001 0.000 0.216 160 A C 2.315 179.928 177.584 0.048 0.000 1.181 160 A CA 1.317 53.449 52.037 0.159 0.000 0.620 160 A CB -0.773 18.192 19.000 -0.059 0.000 0.819 160 A HN 0.544 nan 8.150 nan 0.000 0.442 161 L N -0.782 120.457 121.223 0.028 0.000 2.156 161 L HA -0.117 4.224 4.340 0.001 0.000 0.208 161 L C 2.483 179.367 176.870 0.023 0.000 1.095 161 L CA 1.070 55.905 54.840 -0.008 0.000 0.770 161 L CB -0.367 41.679 42.059 -0.022 0.000 0.914 161 L HN 0.311 nan 8.230 nan 0.000 0.439 162 K N -0.458 119.986 120.400 0.075 0.000 2.057 162 K HA -0.221 4.100 4.320 0.001 0.000 0.207 162 K C 2.136 178.791 176.600 0.093 0.000 1.049 162 K CA 1.542 57.872 56.287 0.073 0.000 0.931 162 K CB -0.353 32.203 32.500 0.094 0.000 0.714 162 K HN 0.220 nan 8.250 nan 0.000 0.440 163 Y N 1.707 122.027 120.300 0.032 0.000 2.181 163 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 163 Y C 2.250 178.135 175.900 -0.025 0.000 1.146 163 Y CA 1.432 59.553 58.100 0.035 0.000 1.164 163 Y CB -0.327 38.212 38.460 0.132 0.000 0.982 163 Y HN 0.045 nan 8.280 nan 0.000 0.515 164 A N -0.567 122.213 122.820 -0.067 0.000 1.933 164 A HA -0.141 4.180 4.320 0.001 0.000 0.218 164 A C 2.328 179.795 177.584 -0.195 0.000 1.175 164 A CA 1.898 53.818 52.037 -0.195 0.000 0.628 164 A CB -1.317 17.601 19.000 -0.137 0.000 0.814 164 A HN 0.349 nan 8.150 nan 0.000 0.444 165 V N -0.095 119.740 119.914 -0.132 0.000 2.332 165 V HA -0.278 3.843 4.120 0.001 0.000 0.248 165 V C 3.063 179.057 176.094 -0.167 0.000 1.055 165 V CA 1.994 64.221 62.300 -0.121 0.000 1.038 165 V CB -1.237 30.537 31.823 -0.082 0.000 0.651 165 V HN 0.623 nan 8.190 nan 0.000 0.450 166 A N -1.117 121.582 122.820 -0.201 0.000 1.902 166 A HA -0.274 4.047 4.320 0.001 0.000 0.217 166 A C 2.333 179.740 177.584 -0.295 0.000 1.181 166 A CA 2.230 54.115 52.037 -0.254 0.000 0.623 166 A CB -1.177 17.694 19.000 -0.215 0.000 0.818 166 A HN 0.593 nan 8.150 nan 0.000 0.443 167 C N -1.043 118.028 119.300 -0.382 0.000 2.422 167 C HA 0.019 4.480 4.460 0.001 0.000 0.279 167 C C 2.711 177.587 174.990 -0.191 0.000 1.305 167 C CA 0.691 59.514 59.018 -0.325 0.000 1.757 167 C CB -1.477 26.031 27.740 -0.386 0.000 1.962 167 C HN 0.716 nan 8.230 nan 0.000 0.499 168 G N -1.377 107.323 108.800 -0.167 0.000 2.985 168 G HA2 0.383 4.344 3.960 0.001 0.000 0.209 168 G HA3 0.383 4.344 3.960 0.001 0.000 0.209 168 G C 1.200 176.048 174.900 -0.086 0.000 1.165 168 G CA 0.930 45.971 45.100 -0.098 0.000 0.776 168 G HN 0.900 nan 8.290 nan 0.000 0.541 169 G N -1.496 107.219 108.800 -0.142 0.000 2.159 169 G HA2 0.030 3.991 3.960 0.001 0.000 0.227 169 G HA3 0.030 3.991 3.960 0.001 0.000 0.227 169 G C 0.667 175.449 174.900 -0.197 0.000 0.986 169 G CA 0.144 45.150 45.100 -0.157 0.000 0.651 169 G HN 0.967 nan 8.290 nan 0.000 0.523 170 G N -1.111 107.578 108.800 -0.184 0.000 2.535 170 G HA2 0.646 4.606 3.960 0.001 0.000 0.303 170 G HA3 0.646 4.606 3.960 0.001 0.000 0.303 170 G C -0.668 174.068 174.900 -0.273 0.000 1.237 170 G CA -0.913 44.127 45.100 -0.099 0.000 0.986 170 G HN 0.297 nan 8.290 nan 0.000 0.494 171 Y N -0.789 119.517 120.300 0.010 0.000 2.524 171 Y HA 0.358 4.908 4.550 0.001 0.000 0.344 171 Y C 0.315 176.208 175.900 -0.013 0.000 1.012 171 Y CA -1.061 57.046 58.100 0.011 0.000 1.068 171 Y CB 2.006 40.496 38.460 0.051 0.000 1.249 171 Y HN 0.286 nan 8.280 nan 0.000 0.468 172 N N 1.421 120.202 118.700 0.135 0.000 2.455 172 N HA 0.089 4.830 4.740 0.001 0.000 0.280 172 N C -0.467 175.075 175.510 0.054 0.000 1.055 172 N CA -0.307 52.784 53.050 0.069 0.000 0.961 172 N CB 0.799 39.311 38.487 0.042 0.000 1.121 172 N HN 0.757 nan 8.380 nan 0.000 0.476 173 H N 1.646 120.663 119.070 -0.088 0.000 2.423 173 H HA 0.226 4.783 4.556 0.002 0.000 0.309 173 H C 0.269 175.508 175.328 -0.147 0.000 1.584 173 H CA -0.604 55.358 56.048 -0.143 0.000 1.504 173 H CB 1.142 30.816 29.762 -0.147 0.000 1.740 173 H HN 0.510 nan 8.280 nan 0.000 0.744 174 R N 0.786 120.914 120.500 -0.619 0.000 2.698 174 R HA -0.027 4.314 4.340 0.001 0.000 0.266 174 R C 0.925 177.042 176.300 -0.304 0.000 1.026 174 R CA -0.230 55.581 56.100 -0.481 0.000 1.102 174 R CB 0.406 30.363 30.300 -0.571 0.000 0.978 174 R HN 0.432 nan 8.270 nan 0.000 0.436 175 I N 0.954 121.295 120.570 -0.382 0.000 2.353 175 I HA 0.024 4.195 4.170 0.001 0.000 0.248 175 I C 1.377 177.368 176.117 -0.211 0.000 1.119 175 I CA 1.620 62.770 61.300 -0.251 0.000 1.417 175 I CB -1.414 36.429 38.000 -0.263 0.000 1.078 175 I HN 0.950 nan 8.210 nan 0.000 0.421 176 G N -0.124 108.407 108.800 -0.449 0.000 2.871 176 G HA2 0.400 4.361 3.960 0.001 0.000 0.282 176 G HA3 0.400 4.361 3.960 0.001 0.000 0.282 176 G C 0.147 174.843 174.900 -0.339 0.000 1.212 176 G CA 0.371 45.331 45.100 -0.233 0.000 0.812 176 G HN -0.065 nan 8.290 nan 0.000 0.547 177 V N -0.922 118.910 119.914 -0.137 0.000 3.649 177 V HA 0.283 4.403 4.120 0.001 0.000 0.275 177 V C 1.829 177.823 176.094 -0.167 0.000 1.281 177 V CA 1.522 63.743 62.300 -0.132 0.000 1.143 177 V CB -1.131 30.683 31.823 -0.015 0.000 0.892 177 V HN 0.668 nan 8.190 nan 0.000 0.441 178 F N 2.104 121.950 119.950 -0.175 0.000 2.656 178 F HA 0.299 4.827 4.527 0.001 0.000 0.291 178 F C 1.654 177.314 175.800 -0.234 0.000 1.122 178 F CA 0.565 58.452 58.000 -0.188 0.000 1.427 178 F CB -0.525 38.387 39.000 -0.147 0.000 1.125 178 F HN 0.271 nan 8.300 nan 0.000 0.583 179 D N 0.781 120.575 120.400 -1.009 0.000 2.360 179 D HA 0.404 5.045 4.640 0.001 0.000 0.210 179 D C 0.523 176.540 176.300 -0.472 0.000 1.047 179 D CA 0.634 54.228 54.000 -0.678 0.000 0.854 179 D CB 0.430 40.700 40.800 -0.883 0.000 0.936 179 D HN 0.370 nan 8.370 nan 0.000 0.514 180 A N -0.592 121.937 122.820 -0.486 0.000 2.597 180 A HA 0.516 4.836 4.320 0.001 0.000 0.292 180 A C -1.928 175.440 177.584 -0.359 0.000 1.057 180 A CA -0.943 50.870 52.037 -0.372 0.000 0.674 180 A CB 0.544 19.344 19.000 -0.333 0.000 1.278 180 A HN 0.022 nan 8.150 nan 0.000 0.416 181 Y N -0.051 120.147 120.300 -0.169 0.000 2.320 181 Y HA 0.590 5.140 4.550 0.001 0.000 0.324 181 Y C 0.207 176.020 175.900 -0.145 0.000 1.190 181 Y CA -0.319 57.687 58.100 -0.156 0.000 1.215 181 Y CB 1.621 39.998 38.460 -0.138 0.000 1.221 181 Y HN 0.506 nan 8.280 nan 0.000 0.486 182 L N 4.711 125.954 121.223 0.033 0.000 2.481 182 L HA 0.483 4.824 4.340 0.001 0.000 0.255 182 L C -1.215 175.628 176.870 -0.045 0.000 1.192 182 L CA -0.322 54.523 54.840 0.009 0.000 0.924 182 L CB 0.054 42.130 42.059 0.028 0.000 1.179 182 L HN 0.525 nan 8.230 nan 0.000 0.491 183 I N 3.716 124.249 120.570 -0.061 0.000 2.533 183 I HA 0.130 4.301 4.170 0.001 0.000 0.284 183 I C 0.396 176.563 176.117 0.084 0.000 1.109 183 I CA 0.296 61.542 61.300 -0.090 0.000 1.412 183 I CB 0.355 38.301 38.000 -0.088 0.000 1.396 183 I HN 0.544 nan 8.210 nan 0.000 0.543 184 K N 4.353 124.939 120.400 0.310 0.000 2.331 184 K HA 0.262 4.582 4.320 0.001 0.000 0.238 184 K C 0.739 177.447 176.600 0.180 0.000 1.058 184 K CA -0.826 55.601 56.287 0.234 0.000 0.871 184 K CB 1.443 34.072 32.500 0.215 0.000 1.292 184 K HN 0.460 nan 8.250 nan 0.000 0.470 185 E N 1.330 121.580 120.200 0.084 0.000 2.097 185 E HA -0.296 4.055 4.350 0.001 0.000 0.196 185 E C 1.391 177.991 176.600 -0.000 0.000 1.000 185 E CA 2.119 58.542 56.400 0.040 0.000 0.804 185 E CB 0.005 29.719 29.700 0.022 0.000 0.740 185 E HN 0.590 nan 8.360 nan 0.000 0.454 186 N N -0.068 118.588 118.700 -0.074 0.000 2.244 186 N HA -0.206 4.535 4.740 0.001 0.000 0.183 186 N C 1.346 176.755 175.510 -0.169 0.000 1.016 186 N CA 1.810 54.765 53.050 -0.157 0.000 0.866 186 N CB -0.802 37.540 38.487 -0.242 0.000 0.980 186 N HN 0.417 nan 8.380 nan 0.000 0.430 187 H N 0.396 119.473 119.070 0.011 0.000 2.428 187 H HA 0.223 4.780 4.556 0.001 0.000 0.296 187 H C 2.117 177.443 175.328 -0.003 0.000 1.062 187 H CA 1.185 57.237 56.048 0.007 0.000 1.350 187 H CB 0.010 29.778 29.762 0.010 0.000 1.403 187 H HN 0.152 nan 8.280 nan 0.000 0.533 188 I N 0.281 120.917 120.570 0.111 0.000 2.202 188 I HA -0.220 3.950 4.170 0.001 0.000 0.242 188 I C 1.697 177.832 176.117 0.030 0.000 1.091 188 I CA 0.771 62.105 61.300 0.056 0.000 1.368 188 I CB -0.110 37.917 38.000 0.046 0.000 1.058 188 I HN 0.248 nan 8.210 nan 0.000 0.410 189 I N 1.179 121.758 120.570 0.016 0.000 2.226 189 I HA -0.256 3.915 4.170 0.001 0.000 0.245 189 I C 2.842 178.961 176.117 0.004 0.000 1.100 189 I CA 1.700 63.002 61.300 0.004 0.000 1.374 189 I CB -1.627 36.368 38.000 -0.008 0.000 1.057 189 I HN 0.186 nan 8.210 nan 0.000 0.413 190 A N -0.181 122.641 122.820 0.004 0.000 1.933 190 A HA -0.201 4.119 4.320 0.001 0.000 0.218 190 A C 2.418 180.012 177.584 0.017 0.000 1.175 190 A CA 1.728 53.770 52.037 0.009 0.000 0.628 190 A CB -0.968 18.039 19.000 0.011 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 C N -1.743 117.572 119.300 0.024 0.000 2.594 191 C HA 0.450 4.911 4.460 0.001 0.000 0.265 191 C C 1.923 176.917 174.990 0.007 0.000 1.351 191 C CA 0.260 59.288 59.018 0.015 0.000 1.744 191 C CB -0.816 26.932 27.740 0.013 0.000 1.890 191 C HN 1.101 nan 8.230 nan 0.000 0.551 192 G N 0.023 108.827 108.800 0.008 0.000 2.132 192 G HA2 0.303 4.264 3.960 0.001 0.000 0.228 192 G HA3 0.303 4.264 3.960 0.001 0.000 0.228 192 G C 0.308 175.210 174.900 0.003 0.000 1.000 192 G CA -0.029 45.074 45.100 0.004 0.000 0.693 192 G HN 1.468 nan 8.290 nan 0.000 0.515 193 G N -1.861 106.943 108.800 0.006 0.000 2.359 193 G HA2 0.359 4.320 3.960 0.001 0.000 0.314 193 G HA3 0.359 4.320 3.960 0.001 0.000 0.314 193 G C 0.591 175.493 174.900 0.002 0.000 1.364 193 G CA -0.155 44.948 45.100 0.005 0.000 0.978 193 G HN 0.654 nan 8.290 nan 0.000 0.615 194 I N 0.452 121.023 120.570 0.002 0.000 2.233 194 I HA -0.131 4.040 4.170 0.001 0.000 0.243 194 I C 3.086 179.192 176.117 -0.019 0.000 1.093 194 I CA 1.734 63.032 61.300 -0.004 0.000 1.380 194 I CB -0.276 37.726 38.000 0.003 0.000 1.067 194 I HN 0.738 nan 8.210 nan 0.000 0.413 195 R N 1.011 121.501 120.500 -0.017 0.000 2.120 195 R HA -0.193 4.148 4.340 0.001 0.000 0.234 195 R C 2.012 178.293 176.300 -0.032 0.000 1.123 195 R CA 1.224 57.309 56.100 -0.024 0.000 0.975 195 R CB -0.584 29.705 30.300 -0.017 0.000 0.866 195 R HN 0.291 nan 8.270 nan 0.000 0.446 196 Q N 1.388 121.174 119.800 -0.024 0.000 2.050 196 Q HA -0.015 4.325 4.340 0.001 0.000 0.202 196 Q C 2.368 178.343 176.000 -0.040 0.000 0.980 196 Q CA 2.266 58.054 55.803 -0.025 0.000 0.840 196 Q CB -0.366 28.364 28.738 -0.013 0.000 0.898 196 Q HN 0.522 nan 8.270 nan 0.000 0.424 197 A N 0.355 123.151 122.820 -0.040 0.000 1.877 197 A HA -0.167 4.154 4.320 0.001 0.000 0.216 197 A C 2.109 179.612 177.584 -0.134 0.000 1.186 197 A CA 1.388 53.387 52.037 -0.064 0.000 0.620 197 A CB -0.739 18.240 19.000 -0.035 0.000 0.822 197 A HN 0.361 nan 8.150 nan 0.000 0.443 198 I N 0.682 121.179 120.570 -0.121 0.000 2.252 198 I HA -0.235 3.936 4.170 0.001 0.000 0.245 198 I C 2.813 178.841 176.117 -0.149 0.000 1.102 198 I CA 1.594 62.800 61.300 -0.156 0.000 1.385 198 I CB -0.283 37.656 38.000 -0.102 0.000 1.064 198 I HN 0.499 nan 8.210 nan 0.000 0.414 199 S N -0.540 115.101 115.700 -0.097 0.000 2.406 199 S HA -0.114 4.357 4.470 0.001 0.000 0.228 199 S C 1.935 176.486 174.600 -0.081 0.000 1.020 199 S CA 1.369 59.524 58.200 -0.075 0.000 0.965 199 S CB -0.763 62.410 63.200 -0.046 0.000 0.798 199 S HN 0.325 nan 8.310 nan 0.000 0.488 200 T N 2.481 116.981 114.554 -0.090 0.000 2.867 200 T HA 0.163 4.514 4.350 0.001 0.000 0.268 200 T C 2.168 176.796 174.700 -0.120 0.000 1.057 200 T CA 1.178 63.233 62.100 -0.075 0.000 1.136 200 T CB -0.624 68.213 68.868 -0.052 0.000 0.874 200 T HN 0.610 nan 8.240 nan 0.000 0.466 201 A N 1.965 124.623 122.820 -0.270 0.000 1.873 201 A HA -0.083 4.237 4.320 0.001 0.000 0.215 201 A C 2.234 179.678 177.584 -0.234 0.000 1.186 201 A CA 1.385 53.088 52.037 -0.557 0.000 0.616 201 A CB -0.388 17.846 19.000 -1.276 0.000 0.823 201 A HN 0.428 nan 8.150 nan 0.000 0.442 202 K N -0.568 119.734 120.400 -0.163 0.000 2.147 202 K HA -0.201 4.120 4.320 0.001 0.000 0.205 202 K C 2.347 178.954 176.600 0.011 0.000 1.049 202 K CA 1.510 57.779 56.287 -0.031 0.000 0.936 202 K CB -0.134 32.341 32.500 -0.042 0.000 0.722 202 K HN 0.712 nan 8.250 nan 0.000 0.446 203 Q N 1.146 120.942 119.800 -0.007 0.000 2.016 203 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 203 Q C 2.074 178.097 176.000 0.039 0.000 0.978 203 Q CA 1.155 56.965 55.803 0.011 0.000 0.833 203 Q CB 0.020 28.757 28.738 -0.001 0.000 0.895 203 Q HN 0.277 nan 8.270 nan 0.000 0.427 204 L N 0.319 121.578 121.223 0.061 0.000 2.131 204 L HA -0.074 4.267 4.340 0.001 0.000 0.210 204 L C 0.475 177.410 176.870 0.108 0.000 1.092 204 L CA 0.658 55.552 54.840 0.090 0.000 0.759 204 L CB -0.074 42.059 42.059 0.123 0.000 0.903 204 L HN 0.231 nan 8.230 nan 0.000 0.435 205 N N -1.116 117.677 118.700 0.155 0.000 2.722 205 N HA 0.165 4.906 4.740 0.001 0.000 0.242 205 N C -2.128 173.458 175.510 0.128 0.000 1.398 205 N CA -0.777 52.347 53.050 0.123 0.000 0.755 205 N CB 1.570 40.114 38.487 0.094 0.000 1.268 205 N HN -0.185 nan 8.380 nan 0.000 0.522 206 P HA -0.172 nan 4.420 nan 0.000 0.216 206 P C 1.468 178.802 177.300 0.057 0.000 1.167 206 P CA 1.659 64.794 63.100 0.058 0.000 0.914 206 P CB 0.204 31.927 31.700 0.038 0.000 0.793 207 G N -1.479 107.352 108.800 0.052 0.000 2.920 207 G HA2 -0.071 3.890 3.960 0.001 0.000 0.208 207 G HA3 -0.071 3.890 3.960 0.001 0.000 0.208 207 G C 0.387 175.318 174.900 0.052 0.000 1.159 207 G CA -0.027 45.102 45.100 0.049 0.000 0.784 207 G HN 0.159 nan 8.290 nan 0.000 0.535 208 K N 1.737 122.172 120.400 0.058 0.000 2.379 208 K HA 0.237 4.558 4.320 0.001 0.000 0.284 208 K C -2.464 174.183 176.600 0.078 0.000 1.044 208 K CA -2.074 54.227 56.287 0.024 0.000 0.974 208 K CB 1.021 33.479 32.500 -0.070 0.000 0.962 208 K HN 0.026 nan 8.250 nan 0.000 0.474 209 P HA 0.045 nan 4.420 nan 0.000 0.269 209 P C -0.602 176.746 177.300 0.081 0.000 1.209 209 P CA -0.295 62.817 63.100 0.020 0.000 0.776 209 P CB 0.537 32.209 31.700 -0.046 0.000 0.876 210 V N 2.881 122.830 119.914 0.059 0.000 2.378 210 V HA 0.304 4.425 4.120 0.001 0.000 0.288 210 V C 0.209 176.308 176.094 0.009 0.000 1.016 210 V CA -0.379 61.953 62.300 0.054 0.000 0.840 210 V CB 0.969 32.770 31.823 -0.037 0.000 0.994 210 V HN 0.535 nan 8.190 nan 0.000 0.431 211 E N 3.880 124.091 120.200 0.018 0.000 2.195 211 E HA 0.727 5.078 4.350 0.001 0.000 0.271 211 E C -1.643 174.961 176.600 0.005 0.000 0.923 211 E CA -0.540 55.867 56.400 0.012 0.000 0.790 211 E CB 2.185 31.905 29.700 0.032 0.000 1.155 211 E HN 0.449 nan 8.360 nan 0.000 0.402 212 V N 3.658 123.574 119.914 0.003 0.000 2.588 212 V HA 0.251 4.372 4.120 0.001 0.000 0.304 212 V C -0.396 175.707 176.094 0.016 0.000 1.042 212 V CA -0.815 61.488 62.300 0.006 0.000 0.877 212 V CB 1.600 33.423 31.823 0.000 0.000 0.996 212 V HN 0.759 nan 8.190 nan 0.000 0.425 213 E N 3.082 123.301 120.200 0.032 0.000 2.259 213 E HA 0.556 4.907 4.350 0.001 0.000 0.281 213 E C -0.430 176.204 176.600 0.057 0.000 1.027 213 E CA -0.284 56.137 56.400 0.036 0.000 0.838 213 E CB 1.178 30.906 29.700 0.047 0.000 1.066 213 E HN 0.879 nan 8.360 nan 0.000 0.401 214 T N 0.883 115.480 114.554 0.072 0.000 2.893 214 T HA 0.351 4.702 4.350 0.001 0.000 0.293 214 T C 0.286 175.146 174.700 0.267 0.000 1.027 214 T CA -0.828 61.356 62.100 0.140 0.000 0.988 214 T CB 1.660 70.620 68.868 0.153 0.000 1.043 214 T HN 0.542 nan 8.240 nan 0.000 0.461 215 E N 0.624 120.964 120.200 0.233 0.000 2.489 215 E HA 0.182 4.533 4.350 0.001 0.000 0.204 215 E C 0.511 177.145 176.600 0.056 0.000 1.006 215 E CA -0.001 56.528 56.400 0.215 0.000 0.936 215 E CB 0.838 30.593 29.700 0.092 0.000 1.002 215 E HN 0.882 nan 8.360 nan 0.000 0.488 216 T N -3.452 111.146 114.554 0.073 0.000 2.883 216 T HA 0.355 4.706 4.350 0.001 0.000 0.296 216 T C 0.809 175.539 174.700 0.050 0.000 1.117 216 T CA -0.758 61.283 62.100 -0.099 0.000 1.006 216 T CB 1.157 69.991 68.868 -0.057 0.000 1.191 216 T HN -0.107 nan 8.240 nan 0.000 0.508 217 L N 0.951 122.149 121.223 -0.042 0.000 2.141 217 L HA 0.068 4.408 4.340 0.001 0.000 0.209 217 L C 3.165 180.077 176.870 0.070 0.000 1.094 217 L CA 1.580 56.465 54.840 0.075 0.000 0.763 217 L CB -0.903 41.166 42.059 0.017 0.000 0.908 217 L HN 0.952 nan 8.230 nan 0.000 0.437 218 A N 0.270 123.108 122.820 0.031 0.000 1.858 218 A HA -0.232 4.089 4.320 0.001 0.000 0.216 218 A C 2.168 179.779 177.584 0.045 0.000 1.190 218 A CA 1.753 53.807 52.037 0.029 0.000 0.617 218 A CB -0.494 18.513 19.000 0.012 0.000 0.827 218 A HN 0.436 nan 8.150 nan 0.000 0.443 219 E N -0.660 119.574 120.200 0.057 0.000 2.085 219 E HA -0.217 4.134 4.350 0.001 0.000 0.194 219 E C 1.947 178.592 176.600 0.076 0.000 0.994 219 E CA 1.248 57.687 56.400 0.064 0.000 0.801 219 E CB -0.338 29.408 29.700 0.077 0.000 0.743 219 E HN 0.527 nan 8.360 nan 0.000 0.453 220 L N 1.793 123.086 121.223 0.116 0.000 1.989 220 L HA -0.246 4.095 4.340 0.001 0.000 0.211 220 L C 1.894 178.802 176.870 0.063 0.000 1.071 220 L CA 1.965 56.867 54.840 0.104 0.000 0.749 220 L CB -0.382 41.773 42.059 0.160 0.000 0.890 220 L HN 0.039 nan 8.230 nan 0.000 0.431 221 E N -0.396 119.840 120.200 0.060 0.000 2.070 221 E HA -0.282 4.069 4.350 0.001 0.000 0.197 221 E C 2.034 178.650 176.600 0.028 0.000 1.004 221 E CA 1.917 58.340 56.400 0.039 0.000 0.805 221 E CB -0.280 29.440 29.700 0.034 0.000 0.744 221 E HN 0.670 nan 8.360 nan 0.000 0.451 222 E N 0.606 120.823 120.200 0.027 0.000 2.077 222 E HA -0.178 4.173 4.350 0.001 0.000 0.193 222 E C 2.169 178.777 176.600 0.013 0.000 0.989 222 E CA 0.860 57.271 56.400 0.018 0.000 0.800 222 E CB -0.172 29.538 29.700 0.018 0.000 0.746 222 E HN 0.256 nan 8.360 nan 0.000 0.452 223 A N 1.397 124.228 122.820 0.018 0.000 1.883 223 A HA -0.199 4.122 4.320 0.001 0.000 0.217 223 A C 2.210 179.797 177.584 0.004 0.000 1.186 223 A CA 1.276 53.319 52.037 0.010 0.000 0.624 223 A CB -0.647 18.362 19.000 0.016 0.000 0.822 223 A HN 0.132 nan 8.150 nan 0.000 0.444 224 I N 0.556 121.132 120.570 0.010 0.000 2.163 224 I HA -0.233 3.938 4.170 0.001 0.000 0.240 224 I C 2.764 178.883 176.117 0.004 0.000 1.081 224 I CA 1.654 62.959 61.300 0.007 0.000 1.353 224 I CB -0.403 37.605 38.000 0.013 0.000 1.054 224 I HN 0.457 nan 8.210 nan 0.000 0.407 225 S N 1.169 116.873 115.700 0.007 0.000 2.500 225 S HA -0.025 4.446 4.470 0.001 0.000 0.239 225 S C 1.785 176.385 174.600 -0.001 0.000 0.989 225 S CA 0.762 58.965 58.200 0.004 0.000 0.951 225 S CB -0.382 62.822 63.200 0.007 0.000 0.759 225 S HN 0.429 nan 8.310 nan 0.000 0.523 226 A N 0.646 123.463 122.820 -0.004 0.000 2.275 226 A HA 0.620 4.941 4.320 0.001 0.000 0.212 226 A C 1.538 179.111 177.584 -0.019 0.000 1.201 226 A CA 0.227 52.257 52.037 -0.012 0.000 0.843 226 A CB -0.798 18.194 19.000 -0.013 0.000 0.873 226 A HN 1.407 nan 8.150 nan 0.000 0.492 227 G N -1.493 107.298 108.800 -0.015 0.000 2.132 227 G HA2 0.136 4.097 3.960 0.001 0.000 0.228 227 G HA3 0.136 4.097 3.960 0.001 0.000 0.228 227 G C 0.340 175.226 174.900 -0.024 0.000 1.000 227 G CA 0.180 45.268 45.100 -0.019 0.000 0.693 227 G HN 1.530 nan 8.290 nan 0.000 0.515 228 A N -0.152 122.656 122.820 -0.021 0.000 2.425 228 A HA 0.570 4.891 4.320 0.001 0.000 0.249 228 A C 1.248 178.824 177.584 -0.013 0.000 1.084 228 A CA 0.665 52.688 52.037 -0.022 0.000 0.781 228 A CB 0.397 19.387 19.000 -0.017 0.000 1.019 228 A HN 0.197 nan 8.150 nan 0.000 0.490 229 D N 0.324 120.717 120.400 -0.011 0.000 2.162 229 D HA 0.027 4.667 4.640 0.001 0.000 0.203 229 D C 0.410 176.714 176.300 0.008 0.000 0.967 229 D CA 1.443 55.440 54.000 -0.005 0.000 0.840 229 D CB 0.103 40.900 40.800 -0.006 0.000 0.972 229 D HN 0.403 nan 8.370 nan 0.000 0.482 230 I N 1.168 121.743 120.570 0.008 0.000 2.686 230 I HA 0.269 4.440 4.170 0.001 0.000 0.295 230 I C -0.563 175.560 176.117 0.009 0.000 1.114 230 I CA -0.808 60.504 61.300 0.021 0.000 1.038 230 I CB 2.438 40.452 38.000 0.022 0.000 1.238 230 I HN -0.227 nan 8.210 nan 0.000 0.420 231 I N 5.095 125.665 120.570 0.002 0.000 2.406 231 I HA 0.418 4.589 4.170 0.001 0.000 0.290 231 I C -0.007 176.078 176.117 -0.053 0.000 0.999 231 I CA -0.714 60.572 61.300 -0.023 0.000 1.124 231 I CB 1.741 39.720 38.000 -0.036 0.000 1.289 231 I HN 0.588 nan 8.210 nan 0.000 0.441 232 M N 7.245 126.813 119.600 -0.053 0.000 2.084 232 M HA 0.418 4.899 4.480 0.001 0.000 0.351 232 M C -1.234 174.974 176.300 -0.154 0.000 1.240 232 M CA -0.440 54.809 55.300 -0.085 0.000 1.083 232 M CB 0.616 33.187 32.600 -0.049 0.000 1.593 232 M HN 0.427 nan 8.290 nan 0.000 0.463 233 L N 4.855 125.904 121.223 -0.290 0.000 2.283 233 L HA 0.274 4.615 4.340 0.001 0.000 0.287 233 L C -0.274 176.459 176.870 -0.228 0.000 1.073 233 L CA -0.554 53.919 54.840 -0.613 0.000 0.822 233 L CB 0.361 41.731 42.059 -1.148 0.000 1.186 233 L HN 0.632 nan 8.230 nan 0.000 0.436 234 D N 4.638 125.066 120.400 0.046 0.000 2.339 234 D HA 0.066 4.707 4.640 0.001 0.000 0.241 234 D C 0.233 176.699 176.300 0.277 0.000 1.183 234 D CA -0.121 53.966 54.000 0.144 0.000 0.859 234 D CB 0.388 41.266 40.800 0.130 0.000 1.067 234 D HN 0.388 nan 8.370 nan 0.000 0.484 235 N N 2.764 121.580 118.700 0.192 0.000 2.725 235 N HA -0.238 4.503 4.740 0.001 0.000 0.251 235 N C -0.962 174.703 175.510 0.259 0.000 1.031 235 N CA 0.507 53.664 53.050 0.179 0.000 0.720 235 N CB -1.405 37.144 38.487 0.105 0.000 0.930 235 N HN 0.292 nan 8.380 nan 0.000 0.543 236 F N 0.412 120.368 119.950 0.010 0.000 2.389 236 F HA 0.316 4.843 4.527 0.001 0.000 0.337 236 F C 1.659 177.465 175.800 0.010 0.000 1.112 236 F CA -1.029 56.976 58.000 0.010 0.000 1.192 236 F CB 0.704 39.711 39.000 0.011 0.000 1.185 236 F HN 0.082 nan 8.300 nan 0.000 0.552 237 S N 2.755 118.518 115.700 0.105 0.000 2.624 237 S HA 0.295 4.766 4.470 0.001 0.000 0.263 237 S C 1.243 175.904 174.600 0.102 0.000 1.287 237 S CA -0.748 57.494 58.200 0.069 0.000 0.990 237 S CB 0.554 63.760 63.200 0.009 0.000 0.950 237 S HN 0.615 nan 8.310 nan 0.000 0.561 238 L N 0.284 121.549 121.223 0.069 0.000 2.079 238 L HA -0.123 4.218 4.340 0.001 0.000 0.210 238 L C 2.940 179.849 176.870 0.064 0.000 1.081 238 L CA 1.958 56.837 54.840 0.065 0.000 0.752 238 L CB -0.647 41.437 42.059 0.042 0.000 0.896 238 L HN 0.915 nan 8.230 nan 0.000 0.433 239 E N 0.349 120.576 120.200 0.044 0.000 2.110 239 E HA -0.239 4.112 4.350 0.001 0.000 0.193 239 E C 2.319 178.948 176.600 0.048 0.000 0.988 239 E CA 1.181 57.601 56.400 0.033 0.000 0.804 239 E CB -0.009 29.697 29.700 0.010 0.000 0.745 239 E HN 0.431 nan 8.360 nan 0.000 0.458 240 M N -0.242 119.390 119.600 0.054 0.000 2.175 240 M HA -0.118 4.363 4.480 0.001 0.000 0.264 240 M C 2.334 178.810 176.300 0.293 0.000 1.063 240 M CA 1.307 56.651 55.300 0.074 0.000 1.119 240 M CB -0.087 32.416 32.600 -0.160 0.000 1.377 240 M HN 0.204 nan 8.290 nan 0.000 0.415 241 M N -0.577 119.200 119.600 0.295 0.000 2.086 241 M HA -0.195 4.286 4.480 0.001 0.000 0.261 241 M C 2.194 178.566 176.300 0.120 0.000 1.067 241 M CA 1.753 57.181 55.300 0.214 0.000 1.116 241 M CB -0.511 32.161 32.600 0.120 0.000 1.348 241 M HN 0.172 nan 8.290 nan 0.000 0.407 242 R N -0.043 120.510 120.500 0.089 0.000 2.081 242 R HA -0.172 4.169 4.340 0.001 0.000 0.235 242 R C 2.191 178.526 176.300 0.059 0.000 1.131 242 R CA 1.535 57.668 56.100 0.056 0.000 0.960 242 R CB -0.429 29.895 30.300 0.040 0.000 0.856 242 R HN 0.270 nan 8.270 nan 0.000 0.436 243 E N 1.081 121.324 120.200 0.072 0.000 2.077 243 E HA -0.140 4.211 4.350 0.001 0.000 0.193 243 E C 1.827 178.477 176.600 0.083 0.000 0.989 243 E CA 1.573 58.012 56.400 0.064 0.000 0.800 243 E CB -0.177 29.555 29.700 0.053 0.000 0.746 243 E HN 0.317 nan 8.360 nan 0.000 0.452 244 A N 0.074 122.974 122.820 0.133 0.000 1.883 244 A HA -0.179 4.142 4.320 0.001 0.000 0.217 244 A C 2.524 180.144 177.584 0.059 0.000 1.186 244 A CA 1.839 53.955 52.037 0.131 0.000 0.624 244 A CB -0.922 18.178 19.000 0.167 0.000 0.822 244 A HN 0.204 nan 8.150 nan 0.000 0.444 245 V N 0.240 120.178 119.914 0.041 0.000 2.343 245 V HA -0.280 3.841 4.120 0.001 0.000 0.247 245 V C 2.550 178.655 176.094 0.018 0.000 1.051 245 V CA 2.436 64.746 62.300 0.017 0.000 1.036 245 V CB -0.657 31.171 31.823 0.009 0.000 0.654 245 V HN 0.696 nan 8.190 nan 0.000 0.451 246 K N 0.057 120.473 120.400 0.026 0.000 2.001 246 K HA -0.134 4.187 4.320 0.001 0.000 0.208 246 K C 2.160 178.774 176.600 0.023 0.000 1.048 246 K CA 1.715 58.015 56.287 0.022 0.000 0.932 246 K CB -0.238 32.276 32.500 0.023 0.000 0.715 246 K HN 0.386 nan 8.250 nan 0.000 0.437 247 I N 1.627 122.216 120.570 0.032 0.000 2.208 247 I HA -0.309 3.861 4.170 0.001 0.000 0.245 247 I C 2.282 178.415 176.117 0.026 0.000 1.097 247 I CA 1.282 62.601 61.300 0.031 0.000 1.363 247 I CB -0.453 37.574 38.000 0.044 0.000 1.051 247 I HN 0.349 nan 8.210 nan 0.000 0.413 248 N N 1.662 120.376 118.700 0.024 0.000 2.104 248 N HA -0.182 4.558 4.740 0.001 0.000 0.190 248 N C 1.034 176.552 175.510 0.013 0.000 1.024 248 N CA 1.401 54.461 53.050 0.017 0.000 0.853 248 N CB -0.149 38.344 38.487 0.009 0.000 1.008 248 N HN 0.328 nan 8.380 nan 0.000 0.424 249 A N -1.355 121.472 122.820 0.012 0.000 2.640 249 A HA -0.041 4.280 4.320 0.001 0.000 0.300 249 A C 1.318 178.908 177.584 0.011 0.000 1.499 249 A CA 1.593 53.637 52.037 0.011 0.000 0.759 249 A CB -2.230 16.778 19.000 0.013 0.000 1.048 249 A HN 1.366 nan 8.150 nan 0.000 0.450 250 G N -1.646 107.157 108.800 0.006 0.000 2.175 250 G HA2 -0.417 3.544 3.960 0.001 0.000 0.265 250 G HA3 -0.417 3.544 3.960 0.001 0.000 0.265 250 G C 0.915 175.822 174.900 0.011 0.000 0.979 250 G CA 1.448 46.552 45.100 0.005 0.000 0.663 250 G HN 1.058 nan 8.290 nan 0.000 0.533 251 R N 0.142 120.649 120.500 0.012 0.000 2.066 251 R HA 0.331 4.672 4.340 0.001 0.000 0.232 251 R C 1.621 177.926 176.300 0.008 0.000 1.131 251 R CA 1.576 57.684 56.100 0.013 0.000 0.955 251 R CB -0.064 30.244 30.300 0.013 0.000 0.851 251 R HN 0.718 nan 8.270 nan 0.000 0.432 252 A N 0.077 122.901 122.820 0.006 0.000 2.387 252 A HA 0.750 5.071 4.320 0.001 0.000 0.303 252 A C -1.158 176.434 177.584 0.013 0.000 1.145 252 A CA -0.662 51.380 52.037 0.008 0.000 0.801 252 A CB 1.405 20.409 19.000 0.007 0.000 1.342 252 A HN 0.243 nan 8.150 nan 0.000 0.440 253 A N 0.233 123.075 122.820 0.037 0.000 2.327 253 A HA 0.640 4.961 4.320 0.001 0.000 0.283 253 A C -0.508 177.117 177.584 0.069 0.000 1.127 253 A CA -0.221 51.859 52.037 0.072 0.000 0.810 253 A CB -0.098 19.016 19.000 0.190 0.000 1.066 253 A HN 0.741 nan 8.150 nan 0.000 0.492 254 L N 1.785 123.036 121.223 0.047 0.000 2.322 254 L HA 0.527 4.868 4.340 0.001 0.000 0.281 254 L C 0.169 177.079 176.870 0.067 0.000 1.014 254 L CA -0.278 54.568 54.840 0.010 0.000 0.815 254 L CB 1.655 43.685 42.059 -0.048 0.000 1.247 254 L HN 0.879 nan 8.230 nan 0.000 0.421 255 E N 3.198 123.413 120.200 0.026 0.000 2.191 255 E HA 0.248 4.599 4.350 0.001 0.000 0.263 255 E C -1.062 175.498 176.600 -0.067 0.000 0.881 255 E CA -0.787 55.636 56.400 0.039 0.000 0.757 255 E CB 1.402 31.103 29.700 0.002 0.000 1.147 255 E HN 0.482 nan 8.360 nan 0.000 0.414 256 N N 2.060 120.729 118.700 -0.052 0.000 2.488 256 N HA 0.104 4.845 4.740 0.001 0.000 0.274 256 N C -1.313 174.161 175.510 -0.060 0.000 1.111 256 N CA 0.118 53.122 53.050 -0.077 0.000 0.974 256 N CB 1.684 40.151 38.487 -0.033 0.000 1.089 256 N HN 0.312 nan 8.380 nan 0.000 0.465 257 S N 1.298 116.961 115.700 -0.061 0.000 2.745 257 S HA 0.758 5.229 4.470 0.001 0.000 0.283 257 S C -0.195 174.404 174.600 -0.002 0.000 1.170 257 S CA -0.527 57.646 58.200 -0.044 0.000 1.119 257 S CB -0.002 63.160 63.200 -0.063 0.000 1.035 257 S HN 0.701 nan 8.310 nan 0.000 0.483 258 G N 2.624 111.432 108.800 0.014 0.000 2.753 258 G HA2 0.298 4.259 3.960 0.001 0.000 0.303 258 G HA3 0.298 4.259 3.960 0.001 0.000 0.303 258 G C -1.392 173.532 174.900 0.040 0.000 1.242 258 G CA -0.739 44.384 45.100 0.039 0.000 0.810 258 G HN 0.499 nan 8.290 nan 0.000 0.515 259 N N 1.259 119.988 118.700 0.049 0.000 3.124 259 N HA 0.269 5.010 4.740 0.001 0.000 0.284 259 N C -0.553 174.994 175.510 0.061 0.000 1.209 259 N CA 0.242 53.323 53.050 0.052 0.000 1.149 259 N CB 0.206 38.721 38.487 0.047 0.000 1.434 259 N HN 0.283 nan 8.380 nan 0.000 0.529 260 I N 0.838 121.451 120.570 0.072 0.000 2.362 260 I HA 0.216 4.387 4.170 0.001 0.000 0.289 260 I C 0.782 176.986 176.117 0.145 0.000 0.994 260 I CA -0.455 60.899 61.300 0.091 0.000 1.158 260 I CB 1.382 39.433 38.000 0.085 0.000 1.315 260 I HN 0.156 nan 8.210 nan 0.000 0.451 261 T N 2.216 116.844 114.554 0.123 0.000 2.807 261 T HA 0.489 4.840 4.350 0.001 0.000 0.277 261 T C 1.052 175.753 174.700 0.000 0.000 1.006 261 T CA -0.853 61.325 62.100 0.132 0.000 1.006 261 T CB 1.243 70.156 68.868 0.074 0.000 1.274 261 T HN 0.378 nan 8.240 nan 0.000 0.569 262 L N 0.430 121.546 121.223 -0.178 0.000 2.127 262 L HA -0.097 4.244 4.340 0.001 0.000 0.211 262 L C 2.242 179.028 176.870 -0.140 0.000 1.089 262 L CA 1.501 56.153 54.840 -0.314 0.000 0.757 262 L CB -0.608 41.228 42.059 -0.371 0.000 0.899 262 L HN 0.688 nan 8.230 nan 0.000 0.434 263 D N 0.340 120.695 120.400 -0.075 0.000 2.144 263 D HA -0.154 4.487 4.640 0.001 0.000 0.199 263 D C 1.388 177.675 176.300 -0.022 0.000 0.984 263 D CA 1.465 55.441 54.000 -0.041 0.000 0.834 263 D CB -0.292 40.496 40.800 -0.020 0.000 0.955 263 D HN 0.531 nan 8.370 nan 0.000 0.465 264 N N -0.106 118.590 118.700 -0.007 0.000 2.177 264 N HA -0.002 4.738 4.740 0.001 0.000 0.218 264 N C 1.388 176.909 175.510 0.018 0.000 1.182 264 N CA -0.201 52.854 53.050 0.009 0.000 0.882 264 N CB -0.253 38.247 38.487 0.022 0.000 1.052 264 N HN 0.036 nan 8.380 nan 0.000 0.519 265 L N 0.983 122.213 121.223 0.012 0.000 2.012 265 L HA -0.043 4.298 4.340 0.001 0.000 0.210 265 L C 2.337 179.223 176.870 0.027 0.000 1.073 265 L CA 1.890 56.753 54.840 0.038 0.000 0.748 265 L CB -0.604 41.477 42.059 0.036 0.000 0.891 265 L HN 0.125 nan 8.230 nan 0.000 0.431 266 K N -0.022 120.382 120.400 0.007 0.000 2.009 266 K HA -0.253 4.068 4.320 0.001 0.000 0.210 266 K C 2.176 178.782 176.600 0.011 0.000 1.049 266 K CA 2.102 58.393 56.287 0.007 0.000 0.929 266 K CB -0.423 32.074 32.500 -0.004 0.000 0.714 266 K HN 0.483 nan 8.250 nan 0.000 0.440 267 E N -0.615 119.591 120.200 0.010 0.000 2.085 267 E HA -0.213 4.138 4.350 0.001 0.000 0.194 267 E C 1.863 178.474 176.600 0.019 0.000 0.994 267 E CA 1.626 58.034 56.400 0.013 0.000 0.801 267 E CB -0.109 29.599 29.700 0.013 0.000 0.743 267 E HN 0.461 nan 8.360 nan 0.000 0.453 268 C N 0.230 119.545 119.300 0.026 0.000 2.446 268 C HA -0.027 4.434 4.460 0.001 0.000 0.277 268 C C 2.818 177.821 174.990 0.022 0.000 1.275 268 C CA 0.746 59.782 59.018 0.030 0.000 1.727 268 C CB -1.024 26.739 27.740 0.039 0.000 2.010 268 C HN 0.580 nan 8.230 nan 0.000 0.486 269 A N 0.673 123.505 122.820 0.020 0.000 1.933 269 A HA -0.190 4.131 4.320 0.001 0.000 0.218 269 A C 1.898 179.483 177.584 0.001 0.000 1.175 269 A CA 1.431 53.474 52.037 0.010 0.000 0.628 269 A CB -0.566 18.444 19.000 0.016 0.000 0.814 269 A HN 0.723 nan 8.150 nan 0.000 0.444 270 E N -0.219 119.984 120.200 0.005 0.000 2.516 270 E HA -0.077 4.274 4.350 0.001 0.000 0.199 270 E C 1.635 178.237 176.600 0.004 0.000 1.069 270 E CA 0.968 57.370 56.400 0.003 0.000 0.876 270 E CB -0.237 29.465 29.700 0.005 0.000 0.843 270 E HN 0.866 nan 8.360 nan 0.000 0.530 271 T N -3.526 111.032 114.554 0.007 0.000 3.088 271 T HA 0.145 4.495 4.350 0.001 0.000 0.259 271 T C 1.602 176.303 174.700 0.002 0.000 1.122 271 T CA 0.486 62.593 62.100 0.012 0.000 1.095 271 T CB 0.455 69.338 68.868 0.025 0.000 0.930 271 T HN 0.238 nan 8.240 nan 0.000 0.508 272 G N 0.585 109.378 108.800 -0.011 0.000 2.179 272 G HA2 -0.198 3.763 3.960 0.001 0.000 0.220 272 G HA3 -0.198 3.763 3.960 0.001 0.000 0.220 272 G C 0.030 174.904 174.900 -0.043 0.000 0.990 272 G CA -0.208 44.876 45.100 -0.026 0.000 0.646 272 G HN 0.661 nan 8.290 nan 0.000 0.517 273 V N 1.759 121.649 119.914 -0.041 0.000 2.740 273 V HA 0.149 4.270 4.120 0.001 0.000 0.303 273 V C 1.533 177.565 176.094 -0.102 0.000 1.054 273 V CA 0.714 62.980 62.300 -0.057 0.000 1.106 273 V CB 1.099 32.894 31.823 -0.045 0.000 0.957 273 V HN 0.326 nan 8.190 nan 0.000 0.486 274 D N 1.926 122.234 120.400 -0.154 0.000 2.144 274 D HA -0.040 4.601 4.640 0.001 0.000 0.200 274 D C -0.175 175.796 176.300 -0.548 0.000 0.978 274 D CA 1.819 55.593 54.000 -0.377 0.000 0.833 274 D CB 0.217 40.739 40.800 -0.463 0.000 0.961 274 D HN 0.598 nan 8.370 nan 0.000 0.470 275 Y N -0.975 119.287 120.300 -0.063 0.000 2.588 275 Y HA 0.486 5.037 4.550 0.002 0.000 0.343 275 Y C -0.252 175.617 175.900 -0.052 0.000 1.065 275 Y CA -0.897 57.168 58.100 -0.059 0.000 1.038 275 Y CB 2.003 40.423 38.460 -0.067 0.000 1.297 275 Y HN -0.324 nan 8.280 nan 0.000 0.467 276 I N 2.090 122.750 120.570 0.149 0.000 2.447 276 I HA 0.345 4.516 4.170 0.001 0.000 0.287 276 I C -0.772 175.357 176.117 0.020 0.000 1.023 276 I CA -0.740 60.599 61.300 0.064 0.000 1.083 276 I CB 1.884 39.925 38.000 0.069 0.000 1.245 276 I HN 0.649 nan 8.210 nan 0.000 0.434 277 S N 5.881 121.552 115.700 -0.049 0.000 2.499 277 S HA 0.676 5.147 4.470 0.001 0.000 0.279 277 S C -0.554 173.985 174.600 -0.101 0.000 1.219 277 S CA -0.608 57.521 58.200 -0.119 0.000 1.062 277 S CB 1.717 64.780 63.200 -0.228 0.000 0.978 277 S HN 0.317 nan 8.310 nan 0.000 0.489 278 V N 3.782 123.616 119.914 -0.134 0.000 2.380 278 V HA 0.467 4.587 4.120 0.001 0.000 0.286 278 V C 1.374 177.359 176.094 -0.182 0.000 1.015 278 V CA -0.434 61.767 62.300 -0.165 0.000 0.834 278 V CB 0.867 32.510 31.823 -0.299 0.000 1.009 278 V HN 1.122 nan 8.190 nan 0.000 0.428 279 G N 3.396 112.110 108.800 -0.143 0.000 2.432 279 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 279 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 279 G C 1.581 176.361 174.900 -0.200 0.000 1.135 279 G CA 1.121 46.128 45.100 -0.155 0.000 0.767 279 G HN 0.864 nan 8.290 nan 0.000 0.550 280 A N 0.704 123.416 122.820 -0.180 0.000 2.032 280 A HA 0.018 4.339 4.320 0.001 0.000 0.221 280 A C 2.363 179.873 177.584 -0.124 0.000 1.165 280 A CA 1.257 53.219 52.037 -0.126 0.000 0.645 280 A CB -0.334 18.724 19.000 0.097 0.000 0.807 280 A HN 0.399 nan 8.150 nan 0.000 0.453 281 L N -0.616 120.475 121.223 -0.219 0.000 2.131 281 L HA -0.124 4.216 4.340 0.001 0.000 0.210 281 L C 2.460 179.264 176.870 -0.109 0.000 1.092 281 L CA 1.753 56.480 54.840 -0.187 0.000 0.759 281 L CB -0.528 41.393 42.059 -0.230 0.000 0.903 281 L HN 0.661 nan 8.230 nan 0.000 0.435 282 T N -4.582 109.902 114.554 -0.116 0.000 2.975 282 T HA 0.072 4.422 4.350 0.001 0.000 0.261 282 T C 1.485 176.126 174.700 -0.098 0.000 0.984 282 T CA -0.168 61.879 62.100 -0.088 0.000 0.911 282 T CB 0.218 69.041 68.868 -0.075 0.000 1.127 282 T HN 0.332 nan 8.240 nan 0.000 0.514 283 K N 0.192 120.490 120.400 -0.170 0.000 2.284 283 K HA 0.152 4.473 4.320 0.001 0.000 0.198 283 K C 0.487 176.979 176.600 -0.180 0.000 1.048 283 K CA 0.135 56.290 56.287 -0.221 0.000 0.987 283 K CB -0.014 32.285 32.500 -0.336 0.000 0.800 283 K HN 0.335 nan 8.250 nan 0.000 0.486 284 H N 0.258 119.312 119.070 -0.027 0.000 2.615 284 H HA 0.554 5.111 4.556 0.002 0.000 0.346 284 H C -1.094 174.221 175.328 -0.022 0.000 1.200 284 H CA -1.125 54.913 56.048 -0.017 0.000 1.264 284 H CB 1.726 31.486 29.762 -0.004 0.000 1.699 284 H HN 0.050 nan 8.280 nan 0.000 0.567 285 L N 0.947 122.250 121.223 0.132 0.000 2.543 285 L HA 0.292 4.633 4.340 0.001 0.000 0.265 285 L C -0.946 175.942 176.870 0.030 0.000 0.945 285 L CA -0.414 54.456 54.840 0.051 0.000 0.869 285 L CB 1.612 43.679 42.059 0.014 0.000 1.294 285 L HN 0.578 nan 8.230 nan 0.000 0.405 286 K N 4.528 124.942 120.400 0.024 0.000 2.473 286 K HA 0.804 5.125 4.320 0.001 0.000 0.246 286 K C -0.619 175.986 176.600 0.009 0.000 1.011 286 K CA -0.403 55.892 56.287 0.015 0.000 0.984 286 K CB 1.186 33.698 32.500 0.021 0.000 1.250 286 K HN 0.826 nan 8.250 nan 0.000 0.454 287 A N 3.914 126.735 122.820 0.002 0.000 2.498 287 A HA 0.137 4.457 4.320 0.001 0.000 0.239 287 A C -0.284 177.308 177.584 0.014 0.000 1.068 287 A CA -0.451 51.585 52.037 -0.000 0.000 0.766 287 A CB 0.178 19.174 19.000 -0.006 0.000 1.003 287 A HN 0.773 nan 8.150 nan 0.000 0.497 288 L N 1.797 123.032 121.223 0.021 0.000 2.410 288 L HA 0.210 4.551 4.340 0.001 0.000 0.273 288 L C 0.108 177.006 176.870 0.048 0.000 1.152 288 L CA 0.070 54.934 54.840 0.040 0.000 0.855 288 L CB 0.615 42.708 42.059 0.057 0.000 1.129 288 L HN 0.716 nan 8.230 nan 0.000 0.463 289 D N 4.910 125.338 120.400 0.047 0.000 2.339 289 D HA 0.287 4.928 4.640 0.001 0.000 0.256 289 D C -0.717 175.620 176.300 0.061 0.000 1.214 289 D CA 0.209 54.236 54.000 0.046 0.000 0.877 289 D CB 0.260 41.082 40.800 0.037 0.000 1.111 289 D HN 0.433 nan 8.370 nan 0.000 0.478 290 L N 2.162 123.426 121.223 0.067 0.000 2.303 290 L HA 0.630 4.970 4.340 0.001 0.000 0.266 290 L C 0.068 176.978 176.870 0.068 0.000 1.011 290 L CA -1.031 53.857 54.840 0.081 0.000 0.818 290 L CB 1.945 44.068 42.059 0.107 0.000 1.326 290 L HN 0.280 nan 8.230 nan 0.000 0.435 291 S N 1.366 117.105 115.700 0.064 0.000 2.536 291 S HA 0.617 5.088 4.470 0.001 0.000 0.271 291 S C -1.219 173.405 174.600 0.041 0.000 1.134 291 S CA -0.651 57.582 58.200 0.054 0.000 0.897 291 S CB 1.667 64.894 63.200 0.045 0.000 1.094 291 S HN 0.589 nan 8.310 nan 0.000 0.473 292 M N 4.703 124.327 119.600 0.040 0.000 2.227 292 M HA 0.566 5.046 4.480 0.001 0.000 0.335 292 M C -0.781 175.509 176.300 -0.018 0.000 1.053 292 M CA -0.494 54.794 55.300 -0.021 0.000 0.973 292 M CB 1.164 33.742 32.600 -0.036 0.000 1.623 292 M HN 0.712 nan 8.290 nan 0.000 0.434 293 R N 4.405 124.850 120.500 -0.092 0.000 2.343 293 R HA 0.455 4.796 4.340 0.001 0.000 0.320 293 R C -1.906 174.314 176.300 -0.135 0.000 0.956 293 R CA -0.420 55.661 56.100 -0.031 0.000 0.836 293 R CB 0.945 31.235 30.300 -0.015 0.000 1.151 293 R HN 0.683 nan 8.270 nan 0.000 0.450 294 F N 4.392 124.344 119.950 0.004 0.000 2.424 294 F HA 0.245 4.773 4.527 0.001 0.000 0.356 294 F C 1.303 177.099 175.800 -0.007 0.000 1.110 294 F CA -0.087 57.911 58.000 -0.002 0.000 1.161 294 F CB 1.547 40.549 39.000 0.003 0.000 1.115 294 F HN 0.510 nan 8.300 nan 0.000 0.507 295 K N 1.282 121.737 120.400 0.092 0.000 2.044 295 K HA -0.002 4.319 4.320 0.001 0.000 0.204 295 K C 0.848 177.497 176.600 0.082 0.000 1.049 295 K CA 0.996 57.317 56.287 0.057 0.000 0.945 295 K CB 0.051 32.555 32.500 0.007 0.000 0.724 295 K HN 0.648 nan 8.250 nan 0.000 0.440 296 S N 0.000 115.765 115.700 0.108 0.000 2.498 296 S HA 0.000 4.471 4.470 0.001 0.000 0.327 296 S CA 0.000 58.255 58.200 0.092 0.000 1.107 296 S CB 0.000 63.236 63.200 0.060 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517