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 3h5d_1_C DATA FIRST_RESID 2 DATA SEQUENCE SYQDLKECKI ITAFITPFHE DGSINFDAIP ALIEHLLAHH TDGILLAGTT DATA SEQUENCE AESPTLTHDE ELELFAAVQK VVNGRVPLIA GVGTNDTRDS IEFVKEVAEF DATA SEQUENCE GGFAAGLAIV PYYNKPSQEG MYQHFKAIAD ASDLPIIIYN IPGRVVVELT DATA SEQUENCE PETMLRLADH PNIIGVKECT SLANMAYLIE HKPEEFLIYT GEDGDAFHAM DATA SEQUENCE NLGADGVISV ASHTNGDEMH EMFTAIAESD MKKAAAIQRK FIPKVNALFS DATA SEQUENCE YPSPAPVKAI LNYMGFEAGP TRLPLVPAPE EDVKRIIKVV VDGDYEAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.255 58.200 0.091 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 Y N 2.321 122.649 120.300 0.046 0.000 2.228 3 Y HA -0.133 4.408 4.550 -0.014 0.000 0.285 3 Y C 2.096 178.016 175.900 0.033 0.000 1.178 3 Y CA 2.588 60.712 58.100 0.040 0.000 1.202 3 Y CB -0.062 38.423 38.460 0.043 0.000 0.974 3 Y HN 0.676 nan 8.280 nan 0.000 0.527 4 Q N 0.268 119.967 119.800 -0.168 0.000 2.123 4 Q HA -0.144 4.187 4.340 -0.015 0.000 0.199 4 Q C 1.725 177.612 176.000 -0.187 0.000 0.966 4 Q CA 1.549 57.206 55.803 -0.244 0.000 0.845 4 Q CB -0.330 28.378 28.738 -0.050 0.000 0.907 4 Q HN 0.610 nan 8.270 nan 0.000 0.439 5 D N -0.044 120.297 120.400 -0.098 0.000 2.144 5 D HA -0.122 4.509 4.640 -0.015 0.000 0.199 5 D C 1.642 177.896 176.300 -0.077 0.000 0.984 5 D CA 0.770 54.732 54.000 -0.064 0.000 0.834 5 D CB 0.190 40.976 40.800 -0.023 0.000 0.955 5 D HN 0.157 nan 8.370 nan 0.000 0.465 6 L N 0.540 121.706 121.223 -0.095 0.000 2.463 6 L HA 0.052 4.383 4.340 -0.015 0.000 0.219 6 L C 2.097 178.917 176.870 -0.083 0.000 1.088 6 L CA 0.499 55.317 54.840 -0.036 0.000 0.849 6 L CB -0.741 41.352 42.059 0.057 0.000 1.012 6 L HN 0.169 nan 8.230 nan 0.000 0.468 7 K N -0.010 120.207 120.400 -0.306 0.000 2.366 7 K HA -0.195 4.116 4.320 -0.015 0.000 0.202 7 K C 1.048 177.563 176.600 -0.142 0.000 1.045 7 K CA 1.410 57.463 56.287 -0.390 0.000 0.934 7 K CB 0.071 32.121 32.500 -0.750 0.000 0.746 7 K HN 0.240 nan 8.250 nan 0.000 0.470 8 E N 0.194 120.349 120.200 -0.075 0.000 2.465 8 E HA 0.086 4.427 4.350 -0.015 0.000 0.209 8 E C 0.199 176.823 176.600 0.040 0.000 0.951 8 E CA -0.096 56.293 56.400 -0.018 0.000 0.997 8 E CB 0.157 29.841 29.700 -0.026 0.000 1.025 8 E HN 0.222 nan 8.360 nan 0.000 0.500 9 C N 2.350 121.687 119.300 0.063 0.000 2.597 9 C HA 0.020 4.472 4.460 -0.015 0.000 0.412 9 C C 1.770 176.866 174.990 0.176 0.000 1.348 9 C CA 0.379 59.457 59.018 0.099 0.000 1.769 9 C CB 0.356 28.144 27.740 0.080 0.000 2.641 9 C HN 0.258 nan 8.230 nan 0.000 0.612 10 K N 1.321 121.828 120.400 0.178 0.000 2.493 10 K HA 0.338 4.649 4.320 -0.015 0.000 0.201 10 K C -0.045 176.739 176.600 0.307 0.000 1.355 10 K CA 0.664 57.123 56.287 0.287 0.000 0.953 10 K CB 0.393 33.099 32.500 0.344 0.000 1.316 10 K HN 0.607 nan 8.250 nan 0.000 0.522 11 I N 2.603 123.259 120.570 0.143 0.000 2.595 11 I HA 0.261 4.423 4.170 -0.015 0.000 0.275 11 I C -0.933 175.161 176.117 -0.039 0.000 1.092 11 I CA -0.649 60.674 61.300 0.039 0.000 1.145 11 I CB 0.992 38.977 38.000 -0.025 0.000 1.276 11 I HN -0.143 nan 8.210 nan 0.000 0.497 12 I N 4.576 125.085 120.570 -0.102 0.000 2.337 12 I HA 0.127 4.288 4.170 -0.015 0.000 0.291 12 I C 0.777 176.818 176.117 -0.127 0.000 1.046 12 I CA 0.501 61.710 61.300 -0.151 0.000 1.324 12 I CB 1.051 38.880 38.000 -0.284 0.000 1.409 12 I HN 0.377 nan 8.210 nan 0.000 0.494 13 T N 6.076 120.561 114.554 -0.115 0.000 2.817 13 T HA 0.439 4.780 4.350 -0.015 0.000 0.293 13 T C 0.339 175.008 174.700 -0.051 0.000 0.964 13 T CA -0.503 61.514 62.100 -0.138 0.000 1.085 13 T CB 0.858 69.578 68.868 -0.247 0.000 0.921 13 T HN 0.642 nan 8.240 nan 0.000 0.502 14 A N 4.265 127.078 122.820 -0.011 0.000 2.798 14 A HA 0.444 4.755 4.320 -0.015 0.000 0.316 14 A C -0.098 177.636 177.584 0.250 0.000 1.506 14 A CA -0.535 51.555 52.037 0.090 0.000 1.162 14 A CB -0.730 18.315 19.000 0.075 0.000 1.138 14 A HN 0.724 nan 8.150 nan 0.000 0.532 15 F N 3.715 123.720 119.950 0.092 0.000 2.506 15 F HA 0.414 4.932 4.527 -0.015 0.000 0.351 15 F C 0.696 176.571 175.800 0.124 0.000 1.136 15 F CA -1.309 56.808 58.000 0.194 0.000 1.298 15 F CB 0.473 39.536 39.000 0.106 0.000 1.145 15 F HN 0.628 nan 8.300 nan 0.000 0.593 16 I N 1.244 121.401 120.570 -0.688 0.000 3.211 16 I HA 0.375 4.536 4.170 -0.015 0.000 0.297 16 I C -0.236 175.197 176.117 -1.139 0.000 1.095 16 I CA -0.502 60.302 61.300 -0.826 0.000 1.239 16 I CB 0.761 38.292 38.000 -0.782 0.000 1.455 16 I HN 0.452 nan 8.210 nan 0.000 0.630 17 T N 3.772 117.821 114.554 -0.843 0.000 2.977 17 T HA 0.400 4.741 4.350 -0.015 0.000 0.346 17 T C -2.522 171.504 174.700 -1.123 0.000 1.140 17 T CA -1.035 60.563 62.100 -0.837 0.000 1.040 17 T CB 0.931 69.439 68.868 -0.600 0.000 1.046 17 T HN 0.465 nan 8.240 nan 0.000 0.494 18 P HA 0.188 nan 4.420 nan 0.000 0.264 18 P C -0.784 176.119 177.300 -0.662 0.000 1.193 18 P CA 0.150 62.868 63.100 -0.637 0.000 0.763 18 P CB 0.194 31.680 31.700 -0.355 0.000 0.810 19 F N 1.321 121.106 119.950 -0.274 0.000 2.507 19 F HA 0.357 4.875 4.527 -0.015 0.000 0.327 19 F C 1.526 177.182 175.800 -0.239 0.000 1.068 19 F CA -1.071 56.767 58.000 -0.271 0.000 0.965 19 F CB 1.147 40.051 39.000 -0.159 0.000 1.192 19 F HN 0.305 nan 8.300 nan 0.000 0.476 20 H N 1.077 120.244 119.070 0.162 0.000 2.546 20 H HA 0.106 4.653 4.556 -0.015 0.000 0.365 20 H C 0.707 176.077 175.328 0.069 0.000 1.220 20 H CA -0.244 55.855 56.048 0.084 0.000 1.386 20 H CB 0.915 30.714 29.762 0.062 0.000 1.510 20 H HN 0.593 nan 8.280 nan 0.000 0.591 21 E N 0.792 121.109 120.200 0.196 0.000 2.265 21 E HA -0.138 4.204 4.350 -0.015 0.000 0.196 21 E C 1.119 177.762 176.600 0.073 0.000 0.996 21 E CA 0.982 57.443 56.400 0.102 0.000 0.832 21 E CB -0.195 29.547 29.700 0.071 0.000 0.756 21 E HN 0.624 nan 8.360 nan 0.000 0.491 22 D N -0.669 119.788 120.400 0.095 0.000 2.355 22 D HA 0.031 4.662 4.640 -0.015 0.000 0.218 22 D C 1.400 177.714 176.300 0.022 0.000 1.004 22 D CA 0.930 54.958 54.000 0.048 0.000 0.880 22 D CB 0.081 40.902 40.800 0.035 0.000 0.911 22 D HN 0.196 nan 8.370 nan 0.000 0.528 23 G N -0.777 108.038 108.800 0.025 0.000 2.213 23 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.226 23 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.226 23 G C 0.388 175.192 174.900 -0.159 0.000 0.992 23 G CA 0.141 45.163 45.100 -0.131 0.000 0.632 23 G HN 0.438 nan 8.290 nan 0.000 0.511 24 S N 0.774 116.510 115.700 0.060 0.000 2.565 24 S HA 0.574 5.035 4.470 -0.015 0.000 0.276 24 S C 1.123 175.794 174.600 0.119 0.000 1.326 24 S CA -0.512 57.767 58.200 0.133 0.000 1.045 24 S CB 0.361 63.730 63.200 0.280 0.000 0.918 24 S HN 0.424 nan 8.310 nan 0.000 0.505 25 I N 3.125 123.727 120.570 0.053 0.000 2.932 25 I HA -0.044 4.117 4.170 -0.015 0.000 0.295 25 I C 0.793 176.564 176.117 -0.576 0.000 1.227 25 I CA 0.130 61.293 61.300 -0.227 0.000 1.429 25 I CB 0.130 37.748 38.000 -0.637 0.000 1.339 25 I HN 0.474 nan 8.210 nan 0.000 0.589 26 N N 5.388 123.656 118.700 -0.721 0.000 2.955 26 N HA 0.227 4.959 4.740 -0.015 0.000 0.242 26 N C 0.213 175.565 175.510 -0.263 0.000 1.123 26 N CA -0.369 52.295 53.050 -0.644 0.000 0.949 26 N CB 0.014 38.120 38.487 -0.634 0.000 1.214 26 N HN 0.378 nan 8.380 nan 0.000 0.504 27 F N -0.074 119.890 119.950 0.023 0.000 2.641 27 F HA -0.028 4.490 4.527 -0.015 0.000 0.298 27 F C 1.573 177.423 175.800 0.083 0.000 1.146 27 F CA 0.364 58.404 58.000 0.067 0.000 1.464 27 F CB 0.173 39.224 39.000 0.086 0.000 1.101 27 F HN 0.316 nan 8.300 nan 0.000 0.585 28 D N 0.394 120.936 120.400 0.236 0.000 2.137 28 D HA -0.069 4.562 4.640 -0.015 0.000 0.202 28 D C 2.371 178.754 176.300 0.139 0.000 0.970 28 D CA 1.305 55.414 54.000 0.182 0.000 0.837 28 D CB -0.449 40.459 40.800 0.180 0.000 0.981 28 D HN 0.287 nan 8.370 nan 0.000 0.475 29 A N 0.883 123.765 122.820 0.105 0.000 2.066 29 A HA -0.030 4.281 4.320 -0.015 0.000 0.218 29 A C 2.307 179.979 177.584 0.147 0.000 1.157 29 A CA 0.293 52.396 52.037 0.109 0.000 0.670 29 A CB -0.594 18.442 19.000 0.060 0.000 0.804 29 A HN 0.136 nan 8.150 nan 0.000 0.453 30 I N 0.136 120.795 120.570 0.149 0.000 2.194 30 I HA -0.209 3.952 4.170 -0.015 0.000 0.246 30 I C -0.586 175.616 176.117 0.143 0.000 1.093 30 I CA 1.590 63.022 61.300 0.219 0.000 1.355 30 I CB -1.102 37.039 38.000 0.235 0.000 1.046 30 I HN 0.230 nan 8.210 nan 0.000 0.413 31 P HA -0.083 nan 4.420 nan 0.000 0.217 31 P C 1.527 178.880 177.300 0.089 0.000 1.151 31 P CA 1.545 64.693 63.100 0.080 0.000 0.828 31 P CB -0.016 31.735 31.700 0.085 0.000 0.788 32 A N 0.774 123.677 122.820 0.139 0.000 1.873 32 A HA -0.187 4.124 4.320 -0.015 0.000 0.218 32 A C 2.110 179.855 177.584 0.268 0.000 1.193 32 A CA 2.143 54.303 52.037 0.206 0.000 0.629 32 A CB -1.763 17.378 19.000 0.234 0.000 0.826 32 A HN 0.298 nan 8.150 nan 0.000 0.447 33 L N -3.208 118.126 121.223 0.185 0.000 2.446 33 L HA 0.247 4.579 4.340 -0.015 0.000 0.219 33 L C 2.071 178.874 176.870 -0.112 0.000 1.116 33 L CA 0.721 55.511 54.840 -0.084 0.000 0.844 33 L CB -0.479 41.381 42.059 -0.332 0.000 0.970 33 L HN 0.235 nan 8.230 nan 0.000 0.457 34 I N 0.927 121.403 120.570 -0.156 0.000 2.454 34 I HA -0.227 3.934 4.170 -0.015 0.000 0.254 34 I C 2.417 178.457 176.117 -0.129 0.000 1.156 34 I CA 1.228 62.361 61.300 -0.279 0.000 1.433 34 I CB 0.012 37.854 38.000 -0.263 0.000 1.082 34 I HN 0.371 nan 8.210 nan 0.000 0.432 35 E N -0.028 120.158 120.200 -0.023 0.000 2.112 35 E HA -0.234 4.107 4.350 -0.015 0.000 0.190 35 E C 1.975 178.607 176.600 0.053 0.000 0.979 35 E CA 0.998 57.404 56.400 0.010 0.000 0.814 35 E CB -0.168 29.564 29.700 0.054 0.000 0.762 35 E HN 0.474 nan 8.360 nan 0.000 0.460 36 H N -0.560 118.527 119.070 0.030 0.000 2.352 36 H HA -0.129 4.418 4.556 -0.015 0.000 0.299 36 H C 1.605 177.002 175.328 0.116 0.000 1.097 36 H CA 1.546 57.662 56.048 0.113 0.000 1.311 36 H CB -0.118 29.570 29.762 -0.123 0.000 1.377 36 H HN 0.104 nan 8.280 nan 0.000 0.504 37 L N -0.219 120.998 121.223 -0.011 0.000 1.971 37 L HA -0.177 4.154 4.340 -0.015 0.000 0.215 37 L C 2.375 179.172 176.870 -0.122 0.000 1.072 37 L CA 1.404 56.188 54.840 -0.093 0.000 0.758 37 L CB -1.139 40.820 42.059 -0.167 0.000 0.889 37 L HN 0.341 nan 8.230 nan 0.000 0.433 38 L N -0.807 120.335 121.223 -0.136 0.000 2.093 38 L HA -0.081 4.250 4.340 -0.015 0.000 0.208 38 L C 2.529 179.250 176.870 -0.248 0.000 1.085 38 L CA 1.711 56.449 54.840 -0.169 0.000 0.755 38 L CB -1.270 40.704 42.059 -0.142 0.000 0.904 38 L HN 0.251 nan 8.230 nan 0.000 0.435 39 A N -1.454 121.208 122.820 -0.262 0.000 2.070 39 A HA -0.172 4.139 4.320 -0.015 0.000 0.220 39 A C 0.757 177.911 177.584 -0.718 0.000 1.159 39 A CA 1.244 53.009 52.037 -0.453 0.000 0.656 39 A CB -0.842 17.893 19.000 -0.442 0.000 0.800 39 A HN 0.584 nan 8.150 nan 0.000 0.453 40 H N -2.063 116.797 119.070 -0.350 0.000 2.429 40 H HA 0.422 4.969 4.556 -0.015 0.000 0.237 40 H C -0.194 175.063 175.328 -0.118 0.000 1.378 40 H CA -0.296 55.613 56.048 -0.233 0.000 1.170 40 H CB -0.212 29.386 29.762 -0.273 0.000 1.671 40 H HN 0.648 nan 8.280 nan 0.000 0.541 41 H N -2.249 116.704 119.070 -0.195 0.000 3.179 41 H HA -0.183 4.364 4.556 -0.015 0.000 0.250 41 H C 0.046 175.304 175.328 -0.116 0.000 1.142 41 H CA 1.081 57.015 56.048 -0.190 0.000 1.165 41 H CB -2.113 27.486 29.762 -0.272 0.000 1.253 41 H HN 0.421 nan 8.280 nan 0.000 0.325 42 T N 1.780 116.302 114.554 -0.054 0.000 2.751 42 T HA 0.190 4.531 4.350 -0.015 0.000 0.290 42 T C 0.770 175.424 174.700 -0.077 0.000 0.919 42 T CA 0.515 62.569 62.100 -0.077 0.000 1.136 42 T CB 0.146 68.941 68.868 -0.121 0.000 0.875 42 T HN 0.485 nan 8.240 nan 0.000 0.532 43 D N 1.275 121.649 120.400 -0.043 0.000 2.501 43 D HA 0.453 5.084 4.640 -0.015 0.000 0.226 43 D C 0.697 176.972 176.300 -0.042 0.000 1.198 43 D CA -0.646 53.331 54.000 -0.038 0.000 0.830 43 D CB 0.501 41.303 40.800 0.003 0.000 1.014 43 D HN 0.613 nan 8.370 nan 0.000 0.496 44 G N -0.309 108.455 108.800 -0.060 0.000 2.489 44 G HA2 0.528 4.479 3.960 -0.015 0.000 0.291 44 G HA3 0.528 4.479 3.960 -0.015 0.000 0.291 44 G C -1.957 172.901 174.900 -0.071 0.000 1.487 44 G CA -0.947 44.116 45.100 -0.061 0.000 0.795 44 G HN 0.130 nan 8.290 nan 0.000 0.513 45 I N 0.550 121.093 120.570 -0.045 0.000 2.627 45 I HA 0.281 4.442 4.170 -0.015 0.000 0.288 45 I C -0.910 175.232 176.117 0.042 0.000 1.202 45 I CA -0.618 60.670 61.300 -0.020 0.000 1.050 45 I CB 2.260 40.237 38.000 -0.038 0.000 1.264 45 I HN 0.518 nan 8.210 nan 0.000 0.429 46 L N 7.604 128.854 121.223 0.045 0.000 2.265 46 L HA 0.543 4.874 4.340 -0.015 0.000 0.288 46 L C -1.163 175.813 176.870 0.178 0.000 1.058 46 L CA 0.148 55.034 54.840 0.078 0.000 0.809 46 L CB 0.621 42.687 42.059 0.012 0.000 1.179 46 L HN 0.457 nan 8.230 nan 0.000 0.429 47 L N 6.995 128.358 121.223 0.233 0.000 2.282 47 L HA 0.605 4.936 4.340 -0.015 0.000 0.288 47 L C 0.849 177.911 176.870 0.320 0.000 1.033 47 L CA -0.583 54.469 54.840 0.354 0.000 0.807 47 L CB 1.371 43.764 42.059 0.556 0.000 1.209 47 L HN 0.975 nan 8.230 nan 0.000 0.423 48 A N 2.568 125.528 122.820 0.233 0.000 2.734 48 A HA -0.072 4.239 4.320 -0.015 0.000 0.294 48 A C 0.591 178.254 177.584 0.132 0.000 1.455 48 A CA 0.552 52.681 52.037 0.153 0.000 0.730 48 A CB -2.059 17.047 19.000 0.176 0.000 1.077 48 A HN 0.946 nan 8.150 nan 0.000 0.448 49 G N -0.457 108.407 108.800 0.107 0.000 2.641 49 G HA2 0.547 4.498 3.960 -0.015 0.000 0.239 49 G HA3 0.547 4.498 3.960 -0.015 0.000 0.239 49 G C 1.077 176.038 174.900 0.102 0.000 1.402 49 G CA 0.671 45.835 45.100 0.106 0.000 1.046 49 G HN 0.851 nan 8.290 nan 0.000 0.565 50 T N 0.276 114.915 114.554 0.142 0.000 2.684 50 T HA -0.156 4.186 4.350 -0.015 0.000 0.267 50 T C 2.425 177.165 174.700 0.067 0.000 1.036 50 T CA 2.108 64.280 62.100 0.120 0.000 1.148 50 T CB -0.621 68.361 68.868 0.189 0.000 0.863 50 T HN 0.385 nan 8.240 nan 0.000 0.436 51 T N 1.708 116.307 114.554 0.074 0.000 2.962 51 T HA 0.141 4.482 4.350 -0.015 0.000 0.270 51 T C 2.037 176.700 174.700 -0.062 0.000 1.088 51 T CA 0.866 62.983 62.100 0.029 0.000 1.127 51 T CB -0.325 68.595 68.868 0.087 0.000 0.883 51 T HN 0.464 nan 8.240 nan 0.000 0.493 52 A N 0.944 123.732 122.820 -0.053 0.000 2.278 52 A HA 0.208 4.519 4.320 -0.015 0.000 0.212 52 A C 0.687 178.217 177.584 -0.089 0.000 1.213 52 A CA 0.025 51.980 52.037 -0.136 0.000 0.840 52 A CB -0.393 18.560 19.000 -0.078 0.000 0.866 52 A HN 0.570 nan 8.150 nan 0.000 0.489 53 E N -0.526 119.653 120.200 -0.035 0.000 2.513 53 E HA -0.256 4.085 4.350 -0.015 0.000 0.257 53 E C 1.177 177.789 176.600 0.020 0.000 1.098 53 E CA 0.400 56.808 56.400 0.014 0.000 0.752 53 E CB -2.330 27.424 29.700 0.089 0.000 1.324 53 E HN 0.921 nan 8.360 nan 0.000 0.403 54 S N -0.660 115.043 115.700 0.005 0.000 2.392 54 S HA -0.177 4.284 4.470 -0.015 0.000 0.232 54 S C -0.670 173.915 174.600 -0.024 0.000 1.041 54 S CA 1.356 59.554 58.200 -0.004 0.000 1.026 54 S CB -0.908 62.302 63.200 0.017 0.000 0.845 54 S HN 0.183 nan 8.310 nan 0.000 0.465 55 P HA -0.087 nan 4.420 nan 0.000 0.219 55 P C 1.625 178.897 177.300 -0.046 0.000 1.144 55 P CA 1.968 65.031 63.100 -0.061 0.000 0.806 55 P CB -0.436 31.204 31.700 -0.100 0.000 0.771 56 T N -5.724 108.812 114.554 -0.030 0.000 3.000 56 T HA 0.138 4.479 4.350 -0.015 0.000 0.248 56 T C 0.627 175.306 174.700 -0.034 0.000 1.034 56 T CA -0.123 61.953 62.100 -0.041 0.000 1.060 56 T CB -0.589 68.247 68.868 -0.053 0.000 0.983 56 T HN -0.229 nan 8.240 nan 0.000 0.482 57 L N 4.263 125.483 121.223 -0.006 0.000 2.490 57 L HA 0.331 4.662 4.340 -0.015 0.000 0.274 57 L C 1.152 177.997 176.870 -0.043 0.000 1.201 57 L CA 0.160 54.993 54.840 -0.013 0.000 0.869 57 L CB 0.420 42.466 42.059 -0.022 0.000 1.123 57 L HN 0.486 nan 8.230 nan 0.000 0.484 58 T N -0.901 113.638 114.554 -0.025 0.000 2.874 58 T HA 0.148 4.490 4.350 -0.015 0.000 0.281 58 T C 1.330 176.018 174.700 -0.020 0.000 0.994 58 T CA -0.247 61.848 62.100 -0.007 0.000 1.015 58 T CB 0.633 69.519 68.868 0.029 0.000 1.028 58 T HN 0.657 nan 8.240 nan 0.000 0.523 59 H N 1.397 120.423 119.070 -0.073 0.000 2.252 59 H HA -0.184 4.363 4.556 -0.015 0.000 0.292 59 H C 1.252 176.583 175.328 0.005 0.000 1.082 59 H CA 2.789 58.806 56.048 -0.052 0.000 1.229 59 H CB -0.427 29.343 29.762 0.013 0.000 1.353 59 H HN 0.757 nan 8.280 nan 0.000 0.488 60 D N 0.754 121.228 120.400 0.123 0.000 2.106 60 D HA -0.167 4.464 4.640 -0.015 0.000 0.191 60 D C 2.179 178.468 176.300 -0.019 0.000 0.997 60 D CA 1.204 55.246 54.000 0.070 0.000 0.834 60 D CB -0.574 40.320 40.800 0.158 0.000 0.956 60 D HN 0.592 nan 8.370 nan 0.000 0.448 61 E N 0.359 120.573 120.200 0.023 0.000 2.233 61 E HA -0.223 4.118 4.350 -0.015 0.000 0.199 61 E C 1.963 178.534 176.600 -0.048 0.000 1.004 61 E CA 0.908 57.345 56.400 0.062 0.000 0.819 61 E CB 0.006 29.747 29.700 0.068 0.000 0.738 61 E HN 0.373 nan 8.360 nan 0.000 0.478 62 E N 0.239 120.303 120.200 -0.227 0.000 2.033 62 E HA -0.072 4.269 4.350 -0.015 0.000 0.189 62 E C 2.102 178.188 176.600 -0.858 0.000 0.979 62 E CA 0.378 56.461 56.400 -0.528 0.000 0.802 62 E CB 0.115 29.491 29.700 -0.540 0.000 0.763 62 E HN 0.149 nan 8.360 nan 0.000 0.449 63 L N 0.839 121.701 121.223 -0.601 0.000 2.131 63 L HA -0.202 4.129 4.340 -0.015 0.000 0.210 63 L C 2.194 179.023 176.870 -0.068 0.000 1.092 63 L CA 1.226 55.825 54.840 -0.402 0.000 0.759 63 L CB -0.313 41.641 42.059 -0.175 0.000 0.903 63 L HN 0.209 nan 8.230 nan 0.000 0.435 64 E N -0.307 119.886 120.200 -0.012 0.000 2.110 64 E HA -0.218 4.123 4.350 -0.015 0.000 0.193 64 E C 2.074 178.809 176.600 0.225 0.000 0.988 64 E CA 0.863 57.327 56.400 0.106 0.000 0.804 64 E CB 0.034 29.791 29.700 0.095 0.000 0.745 64 E HN 0.252 nan 8.360 nan 0.000 0.458 65 L N -0.207 121.122 121.223 0.177 0.000 2.109 65 L HA -0.089 4.243 4.340 -0.015 0.000 0.207 65 L C 1.916 178.987 176.870 0.335 0.000 1.086 65 L CA 1.356 56.339 54.840 0.237 0.000 0.760 65 L CB -0.708 41.398 42.059 0.079 0.000 0.910 65 L HN 0.112 nan 8.230 nan 0.000 0.437 66 F N 0.066 120.126 119.950 0.185 0.000 2.134 66 F HA -0.152 4.366 4.527 -0.015 0.000 0.299 66 F C 2.481 178.462 175.800 0.301 0.000 1.097 66 F CA 0.787 58.921 58.000 0.224 0.000 1.264 66 F CB -1.484 37.445 39.000 -0.118 0.000 1.001 66 F HN 0.092 nan 8.300 nan 0.000 0.479 67 A N -0.012 123.143 122.820 0.559 0.000 1.854 67 A HA 0.060 4.371 4.320 -0.015 0.000 0.214 67 A C 2.443 180.183 177.584 0.260 0.000 1.192 67 A CA 1.648 53.946 52.037 0.436 0.000 0.611 67 A CB -1.318 17.903 19.000 0.368 0.000 0.832 67 A HN 0.255 nan 8.150 nan 0.000 0.442 68 A N -0.713 122.261 122.820 0.256 0.000 2.024 68 A HA 0.018 4.330 4.320 -0.015 0.000 0.220 68 A C 2.101 179.806 177.584 0.201 0.000 1.164 68 A CA 1.951 54.125 52.037 0.228 0.000 0.643 68 A CB -0.596 18.610 19.000 0.343 0.000 0.806 68 A HN 0.404 nan 8.150 nan 0.000 0.451 69 V N -1.047 118.998 119.914 0.219 0.000 2.575 69 V HA -0.160 3.951 4.120 -0.015 0.000 0.242 69 V C 2.410 178.550 176.094 0.077 0.000 1.045 69 V CA 1.433 63.822 62.300 0.148 0.000 1.065 69 V CB -0.704 31.237 31.823 0.196 0.000 0.717 69 V HN 0.569 nan 8.190 nan 0.000 0.467 70 Q N 0.141 119.995 119.800 0.090 0.000 2.181 70 Q HA -0.256 4.075 4.340 -0.015 0.000 0.205 70 Q C 2.290 178.292 176.000 0.004 0.000 0.980 70 Q CA 1.637 57.443 55.803 0.005 0.000 0.862 70 Q CB -0.132 28.615 28.738 0.016 0.000 0.905 70 Q HN 0.544 nan 8.270 nan 0.000 0.429 71 K N 0.201 120.626 120.400 0.041 0.000 1.973 71 K HA -0.147 4.164 4.320 -0.015 0.000 0.212 71 K C 2.042 178.649 176.600 0.012 0.000 1.047 71 K CA 1.436 57.738 56.287 0.026 0.000 0.937 71 K CB -0.033 32.495 32.500 0.047 0.000 0.721 71 K HN 0.019 nan 8.250 nan 0.000 0.440 72 V N 1.413 121.341 119.914 0.024 0.000 2.220 72 V HA -0.186 3.925 4.120 -0.015 0.000 0.246 72 V C 1.272 177.353 176.094 -0.021 0.000 1.049 72 V CA 1.298 63.601 62.300 0.006 0.000 1.003 72 V CB -0.360 31.468 31.823 0.010 0.000 0.634 72 V HN 0.097 nan 8.190 nan 0.000 0.444 73 V N 2.397 122.291 119.914 -0.034 0.000 2.359 73 V HA 0.041 4.153 4.120 -0.015 0.000 0.248 73 V C 1.153 177.216 176.094 -0.053 0.000 1.091 73 V CA 0.374 62.640 62.300 -0.056 0.000 1.103 73 V CB -0.521 31.259 31.823 -0.073 0.000 1.176 73 V HN 0.531 nan 8.190 nan 0.000 0.488 74 N N 3.764 122.436 118.700 -0.047 0.000 2.535 74 N HA 0.085 4.817 4.740 -0.015 0.000 0.203 74 N C 1.295 176.772 175.510 -0.056 0.000 1.301 74 N CA 0.951 53.974 53.050 -0.046 0.000 0.859 74 N CB -0.121 38.343 38.487 -0.037 0.000 1.055 74 N HN 0.931 nan 8.380 nan 0.000 0.457 75 G N 0.004 108.764 108.800 -0.066 0.000 2.145 75 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.176 75 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.176 75 G C 1.073 175.935 174.900 -0.063 0.000 1.013 75 G CA 0.166 45.224 45.100 -0.070 0.000 0.689 75 G HN 0.353 nan 8.290 nan 0.000 0.506 76 R N -0.391 120.071 120.500 -0.064 0.000 2.073 76 R HA 0.272 4.603 4.340 -0.015 0.000 0.234 76 R C 1.721 177.982 176.300 -0.065 0.000 1.134 76 R CA 2.095 58.156 56.100 -0.064 0.000 0.952 76 R CB -0.165 30.092 30.300 -0.071 0.000 0.850 76 R HN 1.050 nan 8.270 nan 0.000 0.433 77 V N -2.748 117.124 119.914 -0.069 0.000 2.960 77 V HA 0.595 4.706 4.120 -0.015 0.000 0.315 77 V C -2.586 173.473 176.094 -0.058 0.000 1.087 77 V CA -3.234 59.028 62.300 -0.062 0.000 0.982 77 V CB 1.890 33.672 31.823 -0.068 0.000 1.039 77 V HN -0.116 nan 8.190 nan 0.000 0.437 78 P HA 0.356 nan 4.420 nan 0.000 0.265 78 P C -0.919 176.370 177.300 -0.019 0.000 1.193 78 P CA 0.211 63.293 63.100 -0.031 0.000 0.765 78 P CB 0.293 31.982 31.700 -0.018 0.000 0.823 79 L N 3.699 124.923 121.223 0.002 0.000 2.346 79 L HA 0.517 4.848 4.340 -0.015 0.000 0.276 79 L C -0.026 176.995 176.870 0.251 0.000 1.006 79 L CA -0.866 54.023 54.840 0.082 0.000 0.817 79 L CB 1.485 43.524 42.059 -0.033 0.000 1.272 79 L HN 0.187 nan 8.230 nan 0.000 0.421 80 I N 2.219 122.911 120.570 0.203 0.000 2.412 80 I HA 0.519 4.680 4.170 -0.015 0.000 0.296 80 I C 0.243 176.334 176.117 -0.044 0.000 0.987 80 I CA -0.384 60.978 61.300 0.104 0.000 1.180 80 I CB 1.929 39.934 38.000 0.008 0.000 1.340 80 I HN 0.607 nan 8.210 nan 0.000 0.455 81 A N 4.345 126.882 122.820 -0.472 0.000 2.317 81 A HA 0.712 5.023 4.320 -0.015 0.000 0.327 81 A C 0.329 177.773 177.584 -0.234 0.000 1.178 81 A CA -0.540 51.006 52.037 -0.818 0.000 0.817 81 A CB 1.059 18.823 19.000 -2.060 0.000 1.189 81 A HN 0.864 nan 8.150 nan 0.000 0.489 82 G N 0.438 109.262 108.800 0.039 0.000 2.358 82 G HA2 0.454 4.405 3.960 -0.015 0.000 0.273 82 G HA3 0.454 4.405 3.960 -0.015 0.000 0.273 82 G C 0.606 175.687 174.900 0.302 0.000 1.215 82 G CA 0.423 45.620 45.100 0.161 0.000 0.910 82 G HN 1.674 nan 8.290 nan 0.000 0.467 83 V N 0.562 120.645 119.914 0.281 0.000 3.431 83 V HA 0.477 4.588 4.120 -0.015 0.000 0.255 83 V C 1.089 177.377 176.094 0.323 0.000 1.403 83 V CA 0.676 63.268 62.300 0.487 0.000 1.101 83 V CB -0.255 31.750 31.823 0.304 0.000 0.891 83 V HN 0.734 nan 8.190 nan 0.000 0.446 84 G N 0.234 109.181 108.800 0.244 0.000 2.390 84 G HA2 0.529 4.480 3.960 -0.015 0.000 0.270 84 G HA3 0.529 4.480 3.960 -0.015 0.000 0.270 84 G C -0.545 174.489 174.900 0.223 0.000 1.211 84 G CA 0.586 45.821 45.100 0.226 0.000 0.842 84 G HN 0.335 nan 8.290 nan 0.000 0.519 85 T N -0.470 114.185 114.554 0.169 0.000 2.716 85 T HA 0.305 4.646 4.350 -0.015 0.000 0.286 85 T C 1.120 175.752 174.700 -0.113 0.000 1.052 85 T CA -0.445 61.723 62.100 0.113 0.000 1.024 85 T CB 1.239 70.167 68.868 0.101 0.000 1.349 85 T HN 0.558 nan 8.240 nan 0.000 0.525 86 N N 0.655 119.096 118.700 -0.433 0.000 2.398 86 N HA 0.091 4.822 4.740 -0.015 0.000 0.188 86 N C -0.389 174.970 175.510 -0.253 0.000 1.122 86 N CA 0.083 52.785 53.050 -0.580 0.000 0.866 86 N CB -0.043 37.876 38.487 -0.946 0.000 0.970 86 N HN 0.490 nan 8.380 nan 0.000 0.462 87 D N -0.733 119.620 120.400 -0.079 0.000 2.381 87 D HA 0.301 4.933 4.640 -0.015 0.000 0.235 87 D C 0.512 176.858 176.300 0.077 0.000 1.068 87 D CA -0.474 53.523 54.000 -0.005 0.000 0.832 87 D CB 1.481 42.279 40.800 -0.004 0.000 1.101 87 D HN -0.034 nan 8.370 nan 0.000 0.515 88 T N 2.552 117.174 114.554 0.112 0.000 2.746 88 T HA -0.186 4.155 4.350 -0.015 0.000 0.267 88 T C 1.758 176.433 174.700 -0.043 0.000 1.039 88 T CA 1.029 63.124 62.100 -0.009 0.000 1.142 88 T CB -0.125 68.743 68.868 -0.000 0.000 0.866 88 T HN 0.294 nan 8.240 nan 0.000 0.444 89 R N 2.049 122.545 120.500 -0.005 0.000 2.103 89 R HA -0.138 4.193 4.340 -0.015 0.000 0.234 89 R C 1.800 178.114 176.300 0.023 0.000 1.132 89 R CA 2.099 58.200 56.100 0.003 0.000 0.925 89 R CB -1.260 29.045 30.300 0.008 0.000 0.842 89 R HN 0.264 nan 8.270 nan 0.000 0.430 90 D N -0.297 120.124 120.400 0.034 0.000 2.172 90 D HA -0.145 4.486 4.640 -0.015 0.000 0.196 90 D C 1.905 178.264 176.300 0.099 0.000 0.999 90 D CA 1.866 55.902 54.000 0.060 0.000 0.856 90 D CB -0.344 40.481 40.800 0.042 0.000 0.934 90 D HN 0.264 nan 8.370 nan 0.000 0.453 91 S N -0.164 115.574 115.700 0.064 0.000 2.371 91 S HA -0.003 4.458 4.470 -0.015 0.000 0.224 91 S C 2.125 176.770 174.600 0.074 0.000 1.029 91 S CA 0.333 58.580 58.200 0.078 0.000 0.978 91 S CB -0.050 63.134 63.200 -0.025 0.000 0.833 91 S HN 0.285 nan 8.310 nan 0.000 0.466 92 I N 1.398 121.978 120.570 0.016 0.000 2.493 92 I HA -0.106 4.055 4.170 -0.015 0.000 0.254 92 I C 2.387 178.539 176.117 0.057 0.000 1.160 92 I CA 0.878 62.186 61.300 0.012 0.000 1.445 92 I CB -0.224 37.768 38.000 -0.015 0.000 1.086 92 I HN 0.166 nan 8.210 nan 0.000 0.433 93 E N 0.535 120.791 120.200 0.094 0.000 2.051 93 E HA -0.152 4.189 4.350 -0.015 0.000 0.189 93 E C 1.999 178.708 176.600 0.182 0.000 0.979 93 E CA 1.110 57.582 56.400 0.120 0.000 0.803 93 E CB -0.448 29.323 29.700 0.118 0.000 0.761 93 E HN 0.354 nan 8.360 nan 0.000 0.451 94 F N 1.226 121.220 119.950 0.073 0.000 2.134 94 F HA -0.150 4.368 4.527 -0.015 0.000 0.299 94 F C 2.307 178.154 175.800 0.078 0.000 1.097 94 F CA 0.869 58.931 58.000 0.104 0.000 1.264 94 F CB -0.258 38.809 39.000 0.111 0.000 1.001 94 F HN -0.138 nan 8.300 nan 0.000 0.479 95 V N 0.576 120.513 119.914 0.037 0.000 2.759 95 V HA -0.202 3.909 4.120 -0.015 0.000 0.256 95 V C 2.309 178.367 176.094 -0.060 0.000 1.080 95 V CA 1.563 63.825 62.300 -0.064 0.000 1.101 95 V CB -0.450 31.376 31.823 0.006 0.000 0.698 95 V HN 0.246 nan 8.190 nan 0.000 0.477 96 K N -0.138 120.256 120.400 -0.011 0.000 2.001 96 K HA -0.139 4.172 4.320 -0.015 0.000 0.208 96 K C 1.993 178.596 176.600 0.005 0.000 1.048 96 K CA 1.754 58.048 56.287 0.012 0.000 0.932 96 K CB -0.244 32.279 32.500 0.039 0.000 0.715 96 K HN 0.619 nan 8.250 nan 0.000 0.437 97 E N 0.772 120.966 120.200 -0.011 0.000 2.033 97 E HA -0.180 4.161 4.350 -0.015 0.000 0.199 97 E C 2.084 178.670 176.600 -0.024 0.000 1.011 97 E CA 1.554 57.958 56.400 0.005 0.000 0.815 97 E CB -0.330 29.376 29.700 0.009 0.000 0.755 97 E HN 0.003 nan 8.360 nan 0.000 0.451 98 V N 1.541 121.305 119.914 -0.250 0.000 2.568 98 V HA -0.257 3.855 4.120 -0.015 0.000 0.253 98 V C 2.347 178.459 176.094 0.029 0.000 1.072 98 V CA 1.688 63.861 62.300 -0.212 0.000 1.084 98 V CB -0.833 30.642 31.823 -0.581 0.000 0.676 98 V HN 0.315 nan 8.190 nan 0.000 0.469 99 A N -0.195 122.628 122.820 0.004 0.000 1.898 99 A HA -0.207 4.105 4.320 -0.015 0.000 0.216 99 A C 2.219 179.857 177.584 0.090 0.000 1.181 99 A CA 1.717 53.787 52.037 0.055 0.000 0.620 99 A CB -0.359 18.660 19.000 0.032 0.000 0.819 99 A HN 0.607 nan 8.150 nan 0.000 0.442 100 E N -1.469 118.788 120.200 0.095 0.000 2.072 100 E HA -0.121 4.221 4.350 -0.015 0.000 0.190 100 E C 1.741 178.418 176.600 0.128 0.000 0.982 100 E CA 1.025 57.482 56.400 0.095 0.000 0.803 100 E CB -0.255 29.500 29.700 0.091 0.000 0.755 100 E HN 0.659 nan 8.360 nan 0.000 0.453 101 F N 1.260 121.235 119.950 0.042 0.000 2.126 101 F HA -0.116 4.403 4.527 -0.014 0.000 0.299 101 F C 1.337 177.171 175.800 0.057 0.000 1.096 101 F CA 1.675 59.719 58.000 0.074 0.000 1.255 101 F CB -0.349 38.729 39.000 0.130 0.000 0.997 101 F HN 0.084 nan 8.300 nan 0.000 0.479 102 G N -0.836 108.142 108.800 0.298 0.000 2.806 102 G HA2 0.148 4.099 3.960 -0.015 0.000 0.236 102 G HA3 0.148 4.099 3.960 -0.015 0.000 0.236 102 G C 0.819 175.786 174.900 0.111 0.000 1.387 102 G CA -0.061 45.132 45.100 0.154 0.000 0.884 102 G HN 1.568 nan 8.290 nan 0.000 0.560 103 G N -2.536 106.244 108.800 -0.034 0.000 2.225 103 G HA2 -0.066 3.885 3.960 -0.015 0.000 0.254 103 G HA3 -0.066 3.885 3.960 -0.015 0.000 0.254 103 G C 0.366 175.063 174.900 -0.337 0.000 0.988 103 G CA 1.007 45.987 45.100 -0.199 0.000 0.625 103 G HN 1.537 nan 8.290 nan 0.000 0.527 104 F N 0.819 120.761 119.950 -0.014 0.000 2.420 104 F HA 0.701 5.220 4.527 -0.014 0.000 0.342 104 F C 1.371 177.146 175.800 -0.041 0.000 1.113 104 F CA -0.128 57.832 58.000 -0.067 0.000 1.059 104 F CB 1.755 40.662 39.000 -0.155 0.000 1.128 104 F HN 0.088 nan 8.300 nan 0.000 0.475 105 A N 2.823 125.728 122.820 0.142 0.000 2.014 105 A HA 0.498 4.809 4.320 -0.015 0.000 0.218 105 A C 0.873 178.514 177.584 0.094 0.000 1.163 105 A CA 1.324 53.412 52.037 0.086 0.000 0.652 105 A CB -0.283 18.747 19.000 0.051 0.000 0.808 105 A HN 0.870 nan 8.150 nan 0.000 0.449 106 A N -2.845 120.038 122.820 0.104 0.000 2.566 106 A HA 0.592 4.904 4.320 -0.015 0.000 0.290 106 A C -0.129 177.456 177.584 0.003 0.000 1.071 106 A CA -0.049 52.026 52.037 0.063 0.000 0.658 106 A CB -0.083 18.958 19.000 0.068 0.000 1.285 106 A HN 1.159 nan 8.150 nan 0.000 0.427 107 G N -0.591 108.202 108.800 -0.012 0.000 2.420 107 G HA2 0.633 4.584 3.960 -0.015 0.000 0.331 107 G HA3 0.633 4.584 3.960 -0.015 0.000 0.331 107 G C -1.266 173.646 174.900 0.019 0.000 1.168 107 G CA -0.469 44.603 45.100 -0.047 0.000 0.936 107 G HN 1.166 nan 8.290 nan 0.000 0.479 108 L N 1.867 123.110 121.223 0.033 0.000 2.282 108 L HA 0.791 5.122 4.340 -0.015 0.000 0.288 108 L C 0.192 177.171 176.870 0.182 0.000 1.033 108 L CA -0.529 54.365 54.840 0.090 0.000 0.807 108 L CB 1.407 43.498 42.059 0.053 0.000 1.209 108 L HN 0.644 nan 8.230 nan 0.000 0.423 109 A N 6.335 129.309 122.820 0.256 0.000 2.335 109 A HA 0.529 4.840 4.320 -0.015 0.000 0.304 109 A C -0.618 177.288 177.584 0.537 0.000 1.118 109 A CA -0.518 51.755 52.037 0.394 0.000 0.757 109 A CB 0.589 19.864 19.000 0.458 0.000 1.188 109 A HN 0.796 nan 8.150 nan 0.000 0.460 110 I N 3.194 124.063 120.570 0.498 0.000 2.638 110 I HA 0.303 4.464 4.170 -0.015 0.000 0.286 110 I C 0.603 177.010 176.117 0.482 0.000 1.088 110 I CA -0.405 61.172 61.300 0.462 0.000 1.397 110 I CB 1.411 39.623 38.000 0.352 0.000 1.414 110 I HN 0.591 nan 8.210 nan 0.000 0.566 111 V N 7.608 127.805 119.914 0.471 0.000 2.585 111 V HA 0.261 4.372 4.120 -0.015 0.000 0.296 111 V C -2.256 173.846 176.094 0.014 0.000 1.035 111 V CA -1.287 61.234 62.300 0.369 0.000 1.084 111 V CB 0.185 32.220 31.823 0.354 0.000 0.953 111 V HN 0.622 nan 8.190 nan 0.000 0.483 112 P HA 0.086 nan 4.420 nan 0.000 0.263 112 P C -1.136 175.995 177.300 -0.283 0.000 1.168 112 P CA 0.712 63.512 63.100 -0.500 0.000 0.759 112 P CB -0.157 31.149 31.700 -0.656 0.000 0.782 113 Y N 1.840 122.123 120.300 -0.029 0.000 2.432 113 Y HA 0.411 4.952 4.550 -0.016 0.000 0.322 113 Y C 1.481 177.444 175.900 0.106 0.000 1.246 113 Y CA -1.074 57.041 58.100 0.026 0.000 1.268 113 Y CB -0.064 38.416 38.460 0.033 0.000 1.276 113 Y HN 0.458 nan 8.280 nan 0.000 0.499 114 Y N 1.278 121.655 120.300 0.129 0.000 2.884 114 Y HA -0.443 4.098 4.550 -0.015 0.000 0.483 114 Y C 1.104 177.001 175.900 -0.005 0.000 1.209 114 Y CA 2.149 60.289 58.100 0.068 0.000 2.681 114 Y CB -1.852 36.680 38.460 0.119 0.000 0.894 114 Y HN 0.842 nan 8.280 nan 0.000 0.529 115 N N 1.086 119.702 118.700 -0.141 0.000 2.405 115 N HA 0.064 4.795 4.740 -0.015 0.000 0.175 115 N C -0.114 175.309 175.510 -0.144 0.000 1.051 115 N CA 0.982 53.884 53.050 -0.247 0.000 0.899 115 N CB -0.251 38.067 38.487 -0.282 0.000 1.000 115 N HN 0.502 nan 8.380 nan 0.000 0.451 116 K N 0.124 120.468 120.400 -0.094 0.000 3.939 116 K HA -0.108 4.203 4.320 -0.015 0.000 0.281 116 K C -2.325 174.230 176.600 -0.074 0.000 0.981 116 K CA 0.171 56.422 56.287 -0.060 0.000 0.833 116 K CB -1.820 30.661 32.500 -0.031 0.000 1.501 116 K HN 0.356 nan 8.250 nan 0.000 0.445 117 P HA 0.010 nan 4.420 nan 0.000 0.272 117 P C 0.303 177.580 177.300 -0.038 0.000 1.230 117 P CA -0.299 62.749 63.100 -0.085 0.000 0.788 117 P CB 0.660 32.284 31.700 -0.127 0.000 0.949 118 S N 0.959 116.645 115.700 -0.023 0.000 2.626 118 S HA 0.049 4.510 4.470 -0.015 0.000 0.257 118 S C 1.212 175.826 174.600 0.024 0.000 1.288 118 S CA -0.514 57.684 58.200 -0.002 0.000 0.980 118 S CB 0.201 63.399 63.200 -0.003 0.000 0.975 118 S HN 0.371 nan 8.310 nan 0.000 0.577 119 Q N 0.257 120.077 119.800 0.034 0.000 2.170 119 Q HA -0.137 4.194 4.340 -0.015 0.000 0.203 119 Q C 1.975 178.039 176.000 0.107 0.000 0.976 119 Q CA 1.738 57.582 55.803 0.068 0.000 0.858 119 Q CB -0.534 28.228 28.738 0.041 0.000 0.907 119 Q HN 0.871 nan 8.270 nan 0.000 0.433 120 E N 0.103 120.346 120.200 0.072 0.000 2.107 120 E HA -0.062 4.279 4.350 -0.015 0.000 0.191 120 E C 1.955 178.639 176.600 0.139 0.000 0.982 120 E CA 1.277 57.737 56.400 0.100 0.000 0.809 120 E CB -0.627 29.099 29.700 0.042 0.000 0.756 120 E HN 0.349 nan 8.360 nan 0.000 0.459 121 G N 0.394 109.238 108.800 0.073 0.000 2.422 121 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.218 121 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.218 121 G C 1.607 176.532 174.900 0.042 0.000 1.146 121 G CA 1.012 46.134 45.100 0.037 0.000 0.769 121 G HN 0.267 nan 8.290 nan 0.000 0.547 122 M N -1.123 118.522 119.600 0.076 0.000 2.296 122 M HA 0.054 4.525 4.480 -0.015 0.000 0.265 122 M C 2.250 178.724 176.300 0.290 0.000 1.064 122 M CA 0.899 56.273 55.300 0.123 0.000 1.109 122 M CB -0.140 32.601 32.600 0.235 0.000 1.396 122 M HN 0.379 nan 8.290 nan 0.000 0.430 123 Y N 1.198 121.596 120.300 0.163 0.000 2.206 123 Y HA -0.162 4.380 4.550 -0.013 0.000 0.292 123 Y C 2.348 178.333 175.900 0.142 0.000 1.123 123 Y CA 1.558 59.766 58.100 0.181 0.000 1.142 123 Y CB -0.097 38.431 38.460 0.113 0.000 1.006 123 Y HN 0.196 nan 8.280 nan 0.000 0.518 124 Q N -1.235 118.673 119.800 0.178 0.000 2.170 124 Q HA -0.247 4.084 4.340 -0.015 0.000 0.203 124 Q C 1.876 177.865 176.000 -0.018 0.000 0.976 124 Q CA 1.662 57.506 55.803 0.069 0.000 0.858 124 Q CB -0.467 28.335 28.738 0.107 0.000 0.907 124 Q HN 0.633 nan 8.270 nan 0.000 0.433 125 H N 0.242 119.230 119.070 -0.137 0.000 2.293 125 H HA -0.137 4.410 4.556 -0.014 0.000 0.300 125 H C 1.430 176.585 175.328 -0.289 0.000 1.082 125 H CA 1.806 57.689 56.048 -0.276 0.000 1.308 125 H CB -0.100 29.382 29.762 -0.467 0.000 1.375 125 H HN 0.122 nan 8.280 nan 0.000 0.495 126 F N 0.649 120.539 119.950 -0.099 0.000 2.293 126 F HA 0.064 4.580 4.527 -0.018 0.000 0.297 126 F C 2.605 178.226 175.800 -0.298 0.000 1.089 126 F CA 0.918 58.809 58.000 -0.183 0.000 1.377 126 F CB -0.307 38.649 39.000 -0.073 0.000 1.051 126 F HN 0.130 nan 8.300 nan 0.000 0.511 127 K N 0.632 120.912 120.400 -0.199 0.000 2.026 127 K HA -0.173 4.138 4.320 -0.015 0.000 0.208 127 K C 2.279 178.772 176.600 -0.177 0.000 1.048 127 K CA 1.195 57.303 56.287 -0.299 0.000 0.929 127 K CB -0.374 31.898 32.500 -0.381 0.000 0.713 127 K HN 0.194 nan 8.250 nan 0.000 0.439 128 A N 1.913 124.649 122.820 -0.141 0.000 1.848 128 A HA -0.234 4.077 4.320 -0.015 0.000 0.217 128 A C 2.128 179.644 177.584 -0.113 0.000 1.220 128 A CA 2.201 54.174 52.037 -0.107 0.000 0.645 128 A CB -1.035 17.891 19.000 -0.124 0.000 0.842 128 A HN 0.369 nan 8.150 nan 0.000 0.451 129 I N -0.082 120.386 120.570 -0.170 0.000 2.181 129 I HA -0.385 3.776 4.170 -0.015 0.000 0.247 129 I C 2.843 178.917 176.117 -0.071 0.000 1.081 129 I CA 1.564 62.793 61.300 -0.119 0.000 1.340 129 I CB -0.447 37.468 38.000 -0.141 0.000 1.036 129 I HN 0.400 nan 8.210 nan 0.000 0.417 130 A N -0.184 122.559 122.820 -0.127 0.000 2.015 130 A HA -0.193 4.119 4.320 -0.015 0.000 0.219 130 A C 1.904 179.451 177.584 -0.062 0.000 1.163 130 A CA 1.815 53.737 52.037 -0.192 0.000 0.646 130 A CB -0.414 18.235 19.000 -0.584 0.000 0.806 130 A HN 0.347 nan 8.150 nan 0.000 0.448 131 D N -0.320 120.069 120.400 -0.017 0.000 2.234 131 D HA 0.118 4.749 4.640 -0.015 0.000 0.205 131 D C 1.763 178.103 176.300 0.066 0.000 0.962 131 D CA 1.199 55.259 54.000 0.100 0.000 0.855 131 D CB -0.072 40.776 40.800 0.081 0.000 0.951 131 D HN 0.388 nan 8.370 nan 0.000 0.500 132 A N -0.542 122.296 122.820 0.029 0.000 2.307 132 A HA 0.342 4.653 4.320 -0.015 0.000 0.218 132 A C 0.797 178.400 177.584 0.031 0.000 1.228 132 A CA 0.072 52.124 52.037 0.026 0.000 0.857 132 A CB 0.226 19.232 19.000 0.010 0.000 0.897 132 A HN 0.072 nan 8.150 nan 0.000 0.495 133 S N -1.980 113.744 115.700 0.040 0.000 2.588 133 S HA 0.370 4.831 4.470 -0.015 0.000 0.269 133 S C -0.599 174.030 174.600 0.049 0.000 1.157 133 S CA -0.396 57.827 58.200 0.038 0.000 0.824 133 S CB 1.070 64.284 63.200 0.025 0.000 1.126 133 S HN 0.074 nan 8.310 nan 0.000 0.464 134 D N 0.686 121.114 120.400 0.045 0.000 2.269 134 D HA 0.099 4.731 4.640 -0.015 0.000 0.208 134 D C 0.415 176.749 176.300 0.056 0.000 0.963 134 D CA 0.627 54.657 54.000 0.051 0.000 0.864 134 D CB -0.064 40.763 40.800 0.046 0.000 0.936 134 D HN 0.286 nan 8.370 nan 0.000 0.505 135 L N 1.861 123.113 121.223 0.048 0.000 2.385 135 L HA 0.265 4.596 4.340 -0.015 0.000 0.281 135 L C -2.287 174.616 176.870 0.055 0.000 1.106 135 L CA -1.719 53.149 54.840 0.047 0.000 0.856 135 L CB 0.581 42.650 42.059 0.017 0.000 1.186 135 L HN -0.223 nan 8.230 nan 0.000 0.453 136 P HA 0.091 nan 4.420 nan 0.000 0.267 136 P C -0.802 176.541 177.300 0.072 0.000 1.200 136 P CA 0.025 63.178 63.100 0.088 0.000 0.772 136 P CB 0.472 32.236 31.700 0.108 0.000 0.855 137 I N 3.373 123.987 120.570 0.073 0.000 2.441 137 I HA 0.386 4.547 4.170 -0.015 0.000 0.295 137 I C 0.326 176.479 176.117 0.060 0.000 0.994 137 I CA -0.683 60.652 61.300 0.059 0.000 1.144 137 I CB 1.062 39.086 38.000 0.041 0.000 1.314 137 I HN 0.256 nan 8.210 nan 0.000 0.445 138 I N 6.385 126.986 120.570 0.053 0.000 2.418 138 I HA 0.399 4.560 4.170 -0.015 0.000 0.287 138 I C -0.080 176.055 176.117 0.030 0.000 1.008 138 I CA -0.496 60.822 61.300 0.030 0.000 1.104 138 I CB 1.868 39.893 38.000 0.043 0.000 1.264 138 I HN 0.316 nan 8.210 nan 0.000 0.438 139 I N 5.952 126.505 120.570 -0.028 0.000 2.472 139 I HA 0.110 4.272 4.170 -0.015 0.000 0.290 139 I C -0.803 175.374 176.117 0.100 0.000 1.016 139 I CA -0.434 60.801 61.300 -0.108 0.000 1.348 139 I CB 0.759 38.498 38.000 -0.436 0.000 1.417 139 I HN 0.449 nan 8.210 nan 0.000 0.521 140 Y N 6.320 126.632 120.300 0.021 0.000 2.587 140 Y HA 0.364 4.906 4.550 -0.013 0.000 0.328 140 Y C -0.474 175.492 175.900 0.111 0.000 0.980 140 Y CA -1.647 56.508 58.100 0.091 0.000 1.272 140 Y CB 0.370 38.912 38.460 0.137 0.000 1.094 140 Y HN 0.461 nan 8.280 nan 0.000 0.503 141 N N 6.476 125.333 118.700 0.262 0.000 2.469 141 N HA 0.236 4.967 4.740 -0.015 0.000 0.239 141 N C -1.062 174.444 175.510 -0.007 0.000 1.053 141 N CA 0.050 53.153 53.050 0.087 0.000 0.937 141 N CB 0.128 38.680 38.487 0.109 0.000 1.163 141 N HN 0.748 nan 8.380 nan 0.000 0.509 142 I N 5.264 125.729 120.570 -0.175 0.000 2.719 142 I HA 0.348 4.509 4.170 -0.015 0.000 0.275 142 I C -1.935 174.118 176.117 -0.105 0.000 1.228 142 I CA -2.130 59.059 61.300 -0.185 0.000 1.035 142 I CB 1.654 39.391 38.000 -0.438 0.000 1.286 142 I HN 0.275 nan 8.210 nan 0.000 0.531 143 P HA -0.079 nan 4.420 nan 0.000 0.219 143 P C 1.536 178.821 177.300 -0.026 0.000 1.146 143 P CA 1.254 64.342 63.100 -0.020 0.000 0.808 143 P CB 0.100 31.796 31.700 -0.007 0.000 0.779 144 G N -0.780 107.999 108.800 -0.035 0.000 2.498 144 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.219 144 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.219 144 G C 1.682 176.558 174.900 -0.039 0.000 1.119 144 G CA 0.383 45.461 45.100 -0.037 0.000 0.766 144 G HN 0.282 nan 8.290 nan 0.000 0.552 145 R N -1.644 118.826 120.500 -0.050 0.000 2.435 145 R HA 0.230 4.561 4.340 -0.015 0.000 0.221 145 R C 1.208 177.498 176.300 -0.017 0.000 0.885 145 R CA 0.060 56.132 56.100 -0.047 0.000 1.018 145 R CB 0.860 31.117 30.300 -0.072 0.000 1.259 145 R HN 0.240 nan 8.270 nan 0.000 0.597 146 V N 0.362 120.272 119.914 -0.005 0.000 3.477 146 V HA 0.032 4.143 4.120 -0.015 0.000 0.297 146 V C 1.310 177.430 176.094 0.044 0.000 1.433 146 V CA 0.241 62.572 62.300 0.052 0.000 1.052 146 V CB 1.000 32.849 31.823 0.044 0.000 0.895 146 V HN 0.070 nan 8.190 nan 0.000 0.438 147 V N -0.868 119.059 119.914 0.021 0.000 0.565 147 V HA -0.333 3.778 4.120 -0.015 0.000 0.092 147 V C 1.190 177.290 176.094 0.011 0.000 1.978 147 V CA 2.006 64.316 62.300 0.016 0.000 3.460 147 V CB -1.481 30.359 31.823 0.028 0.000 0.751 147 V HN 0.578 nan 8.190 nan 0.000 0.781 148 V N -0.564 119.359 119.914 0.014 0.000 2.953 148 V HA 0.659 4.770 4.120 -0.015 0.000 0.304 148 V C 0.032 176.138 176.094 0.020 0.000 1.073 148 V CA -0.322 61.986 62.300 0.012 0.000 1.064 148 V CB 1.442 33.269 31.823 0.007 0.000 1.047 148 V HN 0.603 nan 8.190 nan 0.000 0.478 149 E N 1.441 121.655 120.200 0.024 0.000 2.277 149 E HA 0.544 4.885 4.350 -0.015 0.000 0.266 149 E C -1.566 175.066 176.600 0.054 0.000 0.901 149 E CA -1.072 55.348 56.400 0.035 0.000 0.782 149 E CB 2.580 32.293 29.700 0.022 0.000 1.228 149 E HN 0.569 nan 8.360 nan 0.000 0.424 150 L N 2.441 123.709 121.223 0.074 0.000 2.257 150 L HA 0.187 4.518 4.340 -0.015 0.000 0.290 150 L C 0.227 177.131 176.870 0.056 0.000 1.044 150 L CA -0.048 54.846 54.840 0.090 0.000 0.810 150 L CB 0.758 42.890 42.059 0.121 0.000 1.193 150 L HN 0.652 nan 8.230 nan 0.000 0.425 151 T N 2.867 117.441 114.554 0.034 0.000 2.795 151 T HA 0.201 4.543 4.350 -0.015 0.000 0.314 151 T C -1.837 172.863 174.700 0.000 0.000 1.069 151 T CA -0.936 61.162 62.100 -0.004 0.000 1.071 151 T CB 0.308 69.157 68.868 -0.031 0.000 0.988 151 T HN 0.513 nan 8.240 nan 0.000 0.543 152 P HA -0.045 nan 4.420 nan 0.000 0.218 152 P C 1.528 178.835 177.300 0.011 0.000 1.149 152 P CA 0.930 64.026 63.100 -0.006 0.000 0.817 152 P CB 0.017 31.648 31.700 -0.116 0.000 0.785 153 E N -0.418 119.752 120.200 -0.050 0.000 2.085 153 E HA -0.168 4.173 4.350 -0.015 0.000 0.194 153 E C 1.177 177.784 176.600 0.012 0.000 0.994 153 E CA 1.852 58.239 56.400 -0.021 0.000 0.801 153 E CB -0.510 29.155 29.700 -0.058 0.000 0.743 153 E HN 0.141 nan 8.360 nan 0.000 0.453 154 T N 0.698 115.270 114.554 0.029 0.000 2.942 154 T HA -0.098 4.243 4.350 -0.015 0.000 0.265 154 T C 1.654 176.428 174.700 0.124 0.000 1.062 154 T CA 1.152 63.304 62.100 0.087 0.000 1.139 154 T CB -0.172 68.763 68.868 0.111 0.000 0.883 154 T HN 0.145 nan 8.240 nan 0.000 0.468 155 M N 1.161 120.811 119.600 0.084 0.000 2.117 155 M HA 0.118 4.589 4.480 -0.015 0.000 0.262 155 M C 1.771 178.077 176.300 0.011 0.000 1.065 155 M CA 1.515 56.859 55.300 0.073 0.000 1.114 155 M CB -0.627 32.034 32.600 0.102 0.000 1.361 155 M HN 0.161 nan 8.290 nan 0.000 0.408 156 L N -1.271 119.949 121.223 -0.005 0.000 2.156 156 L HA -0.113 4.218 4.340 -0.015 0.000 0.208 156 L C 2.494 179.328 176.870 -0.060 0.000 1.095 156 L CA 0.743 55.526 54.840 -0.094 0.000 0.770 156 L CB -0.594 41.456 42.059 -0.015 0.000 0.914 156 L HN 0.254 nan 8.230 nan 0.000 0.439 157 R N 0.382 120.903 120.500 0.035 0.000 2.132 157 R HA -0.214 4.117 4.340 -0.015 0.000 0.233 157 R C 2.284 178.696 176.300 0.186 0.000 1.125 157 R CA 1.757 57.928 56.100 0.118 0.000 0.914 157 R CB -0.694 29.704 30.300 0.164 0.000 0.845 157 R HN 0.242 nan 8.270 nan 0.000 0.431 158 L N 0.123 121.482 121.223 0.227 0.000 2.189 158 L HA -0.235 4.096 4.340 -0.015 0.000 0.214 158 L C 2.619 179.518 176.870 0.049 0.000 1.097 158 L CA 1.197 56.113 54.840 0.126 0.000 0.764 158 L CB -0.550 41.540 42.059 0.052 0.000 0.900 158 L HN 0.372 nan 8.230 nan 0.000 0.436 159 A N -0.379 122.369 122.820 -0.121 0.000 1.902 159 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 159 A C 1.796 179.282 177.584 -0.163 0.000 1.181 159 A CA 1.786 53.586 52.037 -0.394 0.000 0.623 159 A CB -0.461 17.878 19.000 -1.101 0.000 0.818 159 A HN 0.322 nan 8.150 nan 0.000 0.443 160 D N -0.507 119.839 120.400 -0.090 0.000 2.403 160 D HA -0.058 4.573 4.640 -0.015 0.000 0.227 160 D C 0.519 176.837 176.300 0.030 0.000 0.995 160 D CA 0.367 54.347 54.000 -0.033 0.000 0.928 160 D CB -0.436 40.354 40.800 -0.016 0.000 0.887 160 D HN 0.538 nan 8.370 nan 0.000 0.529 161 H N 0.375 119.441 119.070 -0.006 0.000 2.722 161 H HA 0.036 4.583 4.556 -0.015 0.000 0.328 161 H C -1.559 173.783 175.328 0.024 0.000 1.067 161 H CA -1.374 54.684 56.048 0.017 0.000 1.447 161 H CB 1.778 31.550 29.762 0.016 0.000 1.469 161 H HN -0.155 nan 8.280 nan 0.000 0.544 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 0.822 178.218 177.300 0.161 0.000 1.153 162 P CA 1.329 64.418 63.100 -0.018 0.000 0.853 162 P CB 0.388 32.007 31.700 -0.135 0.000 0.788 163 N N -1.228 117.729 118.700 0.429 0.000 2.268 163 N HA 0.132 4.863 4.740 -0.015 0.000 0.204 163 N C -0.290 175.372 175.510 0.253 0.000 1.124 163 N CA -0.019 53.237 53.050 0.345 0.000 0.838 163 N CB -0.230 38.458 38.487 0.334 0.000 0.994 163 N HN 0.044 nan 8.380 nan 0.000 0.489 164 I N 1.765 122.512 120.570 0.296 0.000 2.355 164 I HA 0.244 4.405 4.170 -0.015 0.000 0.288 164 I C 0.631 176.928 176.117 0.299 0.000 0.999 164 I CA -0.460 60.961 61.300 0.201 0.000 1.163 164 I CB 1.359 39.446 38.000 0.145 0.000 1.316 164 I HN 0.056 nan 8.210 nan 0.000 0.454 165 I N 2.350 123.059 120.570 0.232 0.000 4.102 165 I HA 0.683 4.844 4.170 -0.015 0.000 0.325 165 I C 0.345 176.425 176.117 -0.061 0.000 1.471 165 I CA -0.247 61.169 61.300 0.193 0.000 1.133 165 I CB 0.775 38.889 38.000 0.190 0.000 1.184 165 I HN 0.558 nan 8.210 nan 0.000 0.451 166 G N 0.385 109.009 108.800 -0.294 0.000 2.349 166 G HA2 0.479 4.431 3.960 -0.015 0.000 0.294 166 G HA3 0.479 4.431 3.960 -0.015 0.000 0.294 166 G C -2.112 172.465 174.900 -0.539 0.000 1.380 166 G CA -0.254 44.365 45.100 -0.802 0.000 0.811 166 G HN 0.143 nan 8.290 nan 0.000 0.519 167 V N -0.222 119.421 119.914 -0.452 0.000 2.733 167 V HA 0.762 4.873 4.120 -0.015 0.000 0.306 167 V C -0.850 175.273 176.094 0.049 0.000 1.084 167 V CA -0.964 61.282 62.300 -0.090 0.000 0.905 167 V CB 1.836 33.689 31.823 0.051 0.000 1.010 167 V HN 0.821 nan 8.190 nan 0.000 0.424 168 K N 4.372 124.839 120.400 0.111 0.000 2.268 168 K HA 0.451 4.763 4.320 -0.015 0.000 0.276 168 K C -0.694 176.057 176.600 0.252 0.000 1.080 168 K CA -0.325 56.036 56.287 0.122 0.000 0.910 168 K CB 0.840 33.252 32.500 -0.146 0.000 1.163 168 K HN 0.765 nan 8.250 nan 0.000 0.465 169 E N 3.501 123.825 120.200 0.207 0.000 2.133 169 E HA 0.228 4.569 4.350 -0.015 0.000 0.274 169 E C -1.525 175.191 176.600 0.192 0.000 0.930 169 E CA -0.591 55.927 56.400 0.197 0.000 0.770 169 E CB 0.966 30.756 29.700 0.150 0.000 1.104 169 E HN 0.532 nan 8.360 nan 0.000 0.403 170 C N 5.094 124.504 119.300 0.183 0.000 3.495 170 C HA 0.419 4.871 4.460 -0.015 0.000 0.201 170 C C 0.706 175.743 174.990 0.079 0.000 1.408 170 C CA -0.039 59.061 59.018 0.137 0.000 1.367 170 C CB -1.215 26.626 27.740 0.168 0.000 1.845 170 C HN 0.909 nan 8.230 nan 0.000 0.500 171 T N -1.197 113.400 114.554 0.072 0.000 2.233 171 T HA 0.521 4.863 4.350 -0.015 0.000 0.172 171 T C 0.444 175.167 174.700 0.038 0.000 0.740 171 T CA 0.273 62.400 62.100 0.045 0.000 1.172 171 T CB -0.049 68.845 68.868 0.044 0.000 2.941 171 T HN 0.505 nan 8.240 nan 0.000 0.398 172 S N 0.096 115.819 115.700 0.038 0.000 2.664 172 S HA 0.623 5.084 4.470 -0.015 0.000 0.304 172 S C 0.946 175.571 174.600 0.042 0.000 1.099 172 S CA -0.948 57.269 58.200 0.029 0.000 1.003 172 S CB 1.120 64.330 63.200 0.017 0.000 1.092 172 S HN 0.457 nan 8.310 nan 0.000 0.525 173 L N 0.774 122.013 121.223 0.027 0.000 2.201 173 L HA 0.014 4.345 4.340 -0.015 0.000 0.212 173 L C 2.873 179.772 176.870 0.047 0.000 1.105 173 L CA 1.285 56.145 54.840 0.035 0.000 0.775 173 L CB -0.846 41.212 42.059 -0.002 0.000 0.913 173 L HN 0.950 nan 8.230 nan 0.000 0.440 174 A N 0.376 123.221 122.820 0.042 0.000 1.902 174 A HA -0.216 4.095 4.320 -0.015 0.000 0.217 174 A C 2.045 179.688 177.584 0.099 0.000 1.181 174 A CA 1.980 54.054 52.037 0.062 0.000 0.623 174 A CB -0.495 18.529 19.000 0.041 0.000 0.818 174 A HN 0.402 nan 8.150 nan 0.000 0.443 175 N N -0.876 117.872 118.700 0.078 0.000 2.188 175 N HA -0.091 4.641 4.740 -0.015 0.000 0.184 175 N C 1.675 177.277 175.510 0.153 0.000 1.018 175 N CA 1.571 54.678 53.050 0.094 0.000 0.858 175 N CB -0.421 38.098 38.487 0.053 0.000 0.989 175 N HN 0.669 nan 8.380 nan 0.000 0.426 176 M N 0.142 119.817 119.600 0.124 0.000 2.200 176 M HA 0.031 4.502 4.480 -0.015 0.000 0.265 176 M C 1.809 178.182 176.300 0.120 0.000 1.066 176 M CA 1.030 56.405 55.300 0.125 0.000 1.127 176 M CB 0.048 32.706 32.600 0.098 0.000 1.379 176 M HN 0.113 nan 8.290 nan 0.000 0.420 177 A N -0.201 122.684 122.820 0.108 0.000 1.940 177 A HA -0.257 4.054 4.320 -0.015 0.000 0.219 177 A C 1.963 179.612 177.584 0.107 0.000 1.176 177 A CA 1.754 53.840 52.037 0.081 0.000 0.631 177 A CB -1.312 17.732 19.000 0.073 0.000 0.814 177 A HN 0.762 nan 8.150 nan 0.000 0.446 178 Y N -0.331 120.012 120.300 0.072 0.000 2.163 178 Y HA -0.130 4.418 4.550 -0.004 0.000 0.288 178 Y C 2.021 178.023 175.900 0.171 0.000 1.136 178 Y CA 1.424 59.608 58.100 0.140 0.000 1.147 178 Y CB -0.122 38.412 38.460 0.123 0.000 0.987 178 Y HN 0.205 nan 8.280 nan 0.000 0.509 179 L N 0.530 121.955 121.223 0.337 0.000 1.989 179 L HA -0.263 4.069 4.340 -0.015 0.000 0.211 179 L C 2.354 179.300 176.870 0.125 0.000 1.071 179 L CA 1.755 56.745 54.840 0.250 0.000 0.749 179 L CB -1.309 40.902 42.059 0.253 0.000 0.890 179 L HN 0.343 nan 8.230 nan 0.000 0.431 180 I N -0.983 119.630 120.570 0.073 0.000 2.454 180 I HA -0.243 3.918 4.170 -0.015 0.000 0.254 180 I C 2.431 178.494 176.117 -0.091 0.000 1.156 180 I CA 0.761 62.064 61.300 0.005 0.000 1.433 180 I CB -0.162 37.831 38.000 -0.013 0.000 1.082 180 I HN 0.315 nan 8.210 nan 0.000 0.432 181 E N 0.402 120.484 120.200 -0.195 0.000 2.051 181 E HA -0.137 4.204 4.350 -0.015 0.000 0.189 181 E C 1.110 177.360 176.600 -0.584 0.000 0.979 181 E CA 1.368 57.490 56.400 -0.463 0.000 0.803 181 E CB -0.060 29.199 29.700 -0.736 0.000 0.761 181 E HN 0.621 nan 8.360 nan 0.000 0.451 182 H N 0.131 119.077 119.070 -0.206 0.000 2.488 182 H HA 0.137 4.686 4.556 -0.012 0.000 0.294 182 H C -0.207 175.050 175.328 -0.117 0.000 1.088 182 H CA -0.284 55.654 56.048 -0.183 0.000 1.086 182 H CB 0.038 29.639 29.762 -0.269 0.000 1.569 182 H HN -0.021 nan 8.280 nan 0.000 0.548 183 K N 0.661 121.047 120.400 -0.024 0.000 2.295 183 K HA 0.289 4.600 4.320 -0.015 0.000 0.270 183 K C -2.584 173.978 176.600 -0.063 0.000 1.011 183 K CA -1.576 54.700 56.287 -0.019 0.000 0.953 183 K CB 0.546 33.122 32.500 0.127 0.000 0.956 183 K HN -0.048 nan 8.250 nan 0.000 0.477 184 P HA 0.205 nan 4.420 nan 0.000 0.306 184 P C -0.249 177.013 177.300 -0.064 0.000 1.309 184 P CA -0.607 62.425 63.100 -0.113 0.000 0.759 184 P CB 0.665 32.255 31.700 -0.182 0.000 1.314 185 E N -0.520 119.622 120.200 -0.096 0.000 2.021 185 E HA -0.058 4.284 4.350 -0.015 0.000 0.189 185 E C 0.213 176.603 176.600 -0.351 0.000 0.980 185 E CA 1.161 57.471 56.400 -0.150 0.000 0.803 185 E CB -0.254 29.376 29.700 -0.118 0.000 0.766 185 E HN 0.420 nan 8.360 nan 0.000 0.449 186 E N 0.460 120.445 120.200 -0.359 0.000 1.932 186 E HA 0.254 4.595 4.350 -0.015 0.000 0.259 186 E C -1.058 175.400 176.600 -0.236 0.000 1.099 186 E CA -0.151 55.838 56.400 -0.686 0.000 0.970 186 E CB -0.079 29.435 29.700 -0.309 0.000 1.143 186 E HN 0.060 nan 8.360 nan 0.000 0.441 187 F N 2.728 122.425 119.950 -0.421 0.000 2.925 187 F HA 0.123 4.640 4.527 -0.015 0.000 0.347 187 F C -1.860 173.905 175.800 -0.059 0.000 1.187 187 F CA -0.854 57.075 58.000 -0.119 0.000 1.189 187 F CB 0.688 39.630 39.000 -0.095 0.000 1.479 187 F HN -0.005 nan 8.300 nan 0.000 0.645 188 L N 5.995 126.961 121.223 -0.429 0.000 2.357 188 L HA 0.487 4.818 4.340 -0.015 0.000 0.273 188 L C -0.205 176.236 176.870 -0.715 0.000 1.080 188 L CA -0.679 53.873 54.840 -0.480 0.000 0.803 188 L CB 1.293 42.987 42.059 -0.608 0.000 1.174 188 L HN 0.498 nan 8.230 nan 0.000 0.443 189 I N 2.906 123.182 120.570 -0.491 0.000 2.330 189 I HA 0.321 4.482 4.170 -0.015 0.000 0.289 189 I C -0.577 175.330 176.117 -0.350 0.000 1.001 189 I CA -0.098 61.009 61.300 -0.322 0.000 1.193 189 I CB 0.902 38.856 38.000 -0.075 0.000 1.345 189 I HN 0.249 nan 8.210 nan 0.000 0.461 190 Y N 3.434 123.703 120.300 -0.052 0.000 2.487 190 Y HA 0.588 5.129 4.550 -0.015 0.000 0.337 190 Y C 0.675 176.591 175.900 0.027 0.000 1.076 190 Y CA -1.116 56.977 58.100 -0.012 0.000 1.115 190 Y CB 1.563 40.007 38.460 -0.028 0.000 1.235 190 Y HN 0.440 nan 8.280 nan 0.000 0.468 191 T N -0.414 114.288 114.554 0.246 0.000 2.913 191 T HA 0.396 4.737 4.350 -0.015 0.000 0.287 191 T C 1.011 175.810 174.700 0.165 0.000 1.008 191 T CA -0.265 61.949 62.100 0.190 0.000 1.067 191 T CB 1.293 70.276 68.868 0.191 0.000 0.996 191 T HN 0.915 nan 8.240 nan 0.000 0.513 192 G N 0.138 109.030 108.800 0.154 0.000 3.159 192 G HA2 0.153 4.104 3.960 -0.015 0.000 0.232 192 G HA3 0.153 4.104 3.960 -0.015 0.000 0.232 192 G C 0.233 175.221 174.900 0.145 0.000 1.116 192 G CA -0.184 44.992 45.100 0.127 0.000 0.767 192 G HN 0.531 nan 8.290 nan 0.000 0.547 193 E N 1.079 121.366 120.200 0.146 0.000 2.113 193 E HA 0.192 4.534 4.350 -0.015 0.000 0.273 193 E C -0.031 176.682 176.600 0.188 0.000 0.924 193 E CA -0.448 56.023 56.400 0.119 0.000 0.764 193 E CB 1.404 31.162 29.700 0.096 0.000 1.104 193 E HN 0.054 nan 8.360 nan 0.000 0.406 194 D N 2.455 122.983 120.400 0.213 0.000 2.183 194 D HA -0.089 4.542 4.640 -0.015 0.000 0.203 194 D C 1.517 178.034 176.300 0.362 0.000 0.969 194 D CA 0.881 55.080 54.000 0.331 0.000 0.842 194 D CB 0.234 41.262 40.800 0.379 0.000 0.957 194 D HN 0.642 nan 8.370 nan 0.000 0.484 195 G N 0.366 109.285 108.800 0.198 0.000 2.559 195 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.216 195 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.216 195 G C 1.051 176.125 174.900 0.289 0.000 1.126 195 G CA 0.455 45.666 45.100 0.185 0.000 0.778 195 G HN 0.100 nan 8.290 nan 0.000 0.543 196 D N -0.608 119.968 120.400 0.294 0.000 2.407 196 D HA 0.302 4.933 4.640 -0.015 0.000 0.208 196 D C 2.425 178.931 176.300 0.343 0.000 1.083 196 D CA 0.492 54.701 54.000 0.348 0.000 0.844 196 D CB 0.334 41.272 40.800 0.230 0.000 0.967 196 D HN 0.182 nan 8.370 nan 0.000 0.506 197 A N 0.440 123.472 122.820 0.352 0.000 1.908 197 A HA -0.206 4.105 4.320 -0.015 0.000 0.218 197 A C 1.990 179.742 177.584 0.280 0.000 1.181 197 A CA 1.035 53.283 52.037 0.352 0.000 0.627 197 A CB -0.974 18.324 19.000 0.497 0.000 0.818 197 A HN 0.316 nan 8.150 nan 0.000 0.445 198 F N 0.571 120.608 119.950 0.145 0.000 2.065 198 F HA -0.295 4.223 4.527 -0.015 0.000 0.298 198 F C 2.209 177.954 175.800 -0.091 0.000 1.112 198 F CA 2.595 60.581 58.000 -0.024 0.000 1.212 198 F CB -0.588 38.321 39.000 -0.152 0.000 0.975 198 F HN 0.436 nan 8.300 nan 0.000 0.476 199 H N -0.673 118.448 119.070 0.084 0.000 2.436 199 H HA 0.141 4.690 4.556 -0.013 0.000 0.294 199 H C 2.302 177.581 175.328 -0.080 0.000 1.048 199 H CA 0.867 56.885 56.048 -0.049 0.000 1.353 199 H CB -0.372 29.471 29.762 0.134 0.000 1.414 199 H HN 0.365 nan 8.280 nan 0.000 0.536 200 A N 1.059 123.944 122.820 0.109 0.000 1.858 200 A HA -0.188 4.124 4.320 -0.015 0.000 0.216 200 A C 2.133 179.672 177.584 -0.075 0.000 1.190 200 A CA 1.546 53.608 52.037 0.042 0.000 0.617 200 A CB -0.388 18.664 19.000 0.086 0.000 0.827 200 A HN 0.176 nan 8.150 nan 0.000 0.443 201 M N 1.436 120.934 119.600 -0.170 0.000 2.073 201 M HA -0.174 4.297 4.480 -0.015 0.000 0.258 201 M C 1.609 177.749 176.300 -0.267 0.000 1.070 201 M CA 1.875 56.992 55.300 -0.305 0.000 1.103 201 M CB -1.788 30.482 32.600 -0.550 0.000 1.321 201 M HN 0.737 nan 8.290 nan 0.000 0.405 202 N N -0.264 118.253 118.700 -0.305 0.000 2.521 202 N HA -0.099 4.633 4.740 -0.015 0.000 0.188 202 N C 1.494 176.909 175.510 -0.158 0.000 1.146 202 N CA 0.398 53.297 53.050 -0.253 0.000 0.893 202 N CB -0.099 38.191 38.487 -0.328 0.000 0.975 202 N HN 0.230 nan 8.380 nan 0.000 0.451 203 L N 0.399 121.550 121.223 -0.121 0.000 2.375 203 L HA 0.224 4.555 4.340 -0.015 0.000 0.215 203 L C 1.290 178.117 176.870 -0.071 0.000 1.108 203 L CA 1.099 55.898 54.840 -0.067 0.000 0.830 203 L CB -0.301 41.743 42.059 -0.024 0.000 0.959 203 L HN 0.428 nan 8.230 nan 0.000 0.457 204 G N -2.026 106.717 108.800 -0.094 0.000 2.173 204 G HA2 -0.050 3.901 3.960 -0.015 0.000 0.142 204 G HA3 -0.050 3.901 3.960 -0.015 0.000 0.142 204 G C 0.403 175.249 174.900 -0.091 0.000 1.019 204 G CA -0.128 44.918 45.100 -0.090 0.000 0.699 204 G HN 0.630 nan 8.290 nan 0.000 0.495 205 A N 0.236 122.998 122.820 -0.096 0.000 2.407 205 A HA 0.555 4.866 4.320 -0.015 0.000 0.248 205 A C 1.142 178.652 177.584 -0.122 0.000 1.082 205 A CA 0.696 52.678 52.037 -0.093 0.000 0.785 205 A CB 0.352 19.325 19.000 -0.044 0.000 1.020 205 A HN 0.171 nan 8.150 nan 0.000 0.489 206 D N 0.654 120.956 120.400 -0.164 0.000 2.289 206 D HA 0.236 4.867 4.640 -0.015 0.000 0.207 206 D C 0.927 177.252 176.300 0.043 0.000 0.966 206 D CA 1.740 55.651 54.000 -0.148 0.000 0.868 206 D CB 0.400 41.005 40.800 -0.324 0.000 0.943 206 D HN 0.813 nan 8.370 nan 0.000 0.514 207 G N -0.372 108.554 108.800 0.209 0.000 2.321 207 G HA2 0.295 4.246 3.960 -0.015 0.000 0.296 207 G HA3 0.295 4.246 3.960 -0.015 0.000 0.296 207 G C -2.011 173.171 174.900 0.470 0.000 1.287 207 G CA -0.410 44.929 45.100 0.398 0.000 0.846 207 G HN 0.042 nan 8.290 nan 0.000 0.508 208 V N 0.111 120.251 119.914 0.377 0.000 2.628 208 V HA 0.768 4.879 4.120 -0.015 0.000 0.306 208 V C -0.497 175.613 176.094 0.026 0.000 1.045 208 V CA -1.024 61.423 62.300 0.245 0.000 0.905 208 V CB 1.375 33.384 31.823 0.310 0.000 0.997 208 V HN 0.633 nan 8.190 nan 0.000 0.436 209 I N 5.836 126.380 120.570 -0.044 0.000 2.297 209 I HA 0.404 4.565 4.170 -0.015 0.000 0.291 209 I C 0.199 176.308 176.117 -0.012 0.000 1.033 209 I CA 0.332 61.558 61.300 -0.123 0.000 1.253 209 I CB 1.518 39.384 38.000 -0.224 0.000 1.396 209 I HN 0.616 nan 8.210 nan 0.000 0.476 210 S N 4.433 120.129 115.700 -0.006 0.000 2.482 210 S HA 0.492 4.953 4.470 -0.015 0.000 0.303 210 S C 0.546 175.186 174.600 0.065 0.000 1.091 210 S CA -0.621 57.612 58.200 0.055 0.000 1.057 210 S CB 1.827 65.040 63.200 0.021 0.000 1.031 210 S HN 0.369 nan 8.310 nan 0.000 0.485 211 V N 4.264 124.280 119.914 0.169 0.000 2.949 211 V HA 0.177 4.288 4.120 -0.015 0.000 0.245 211 V C 2.357 178.571 176.094 0.201 0.000 1.086 211 V CA 1.322 63.752 62.300 0.216 0.000 1.097 211 V CB -0.453 31.483 31.823 0.188 0.000 0.762 211 V HN 0.917 nan 8.190 nan 0.000 0.470 212 A N 0.989 123.923 122.820 0.190 0.000 2.066 212 A HA -0.114 4.197 4.320 -0.015 0.000 0.218 212 A C 2.375 180.054 177.584 0.158 0.000 1.157 212 A CA 1.520 53.681 52.037 0.207 0.000 0.670 212 A CB -0.525 18.694 19.000 0.366 0.000 0.804 212 A HN 0.643 nan 8.150 nan 0.000 0.453 213 S N -0.546 115.191 115.700 0.061 0.000 2.465 213 S HA -0.226 4.235 4.470 -0.015 0.000 0.241 213 S C 1.686 176.254 174.600 -0.053 0.000 1.000 213 S CA 1.242 59.418 58.200 -0.040 0.000 0.964 213 S CB -0.814 62.317 63.200 -0.115 0.000 0.763 213 S HN 0.701 nan 8.310 nan 0.000 0.512 214 H N 2.265 121.363 119.070 0.047 0.000 2.326 214 H HA -0.002 4.545 4.556 -0.015 0.000 0.301 214 H C 2.261 177.622 175.328 0.054 0.000 1.081 214 H CA 2.054 58.125 56.048 0.038 0.000 1.334 214 H CB -0.373 29.389 29.762 0.001 0.000 1.385 214 H HN 0.740 nan 8.280 nan 0.000 0.504 215 T N -2.817 111.846 114.554 0.181 0.000 3.040 215 T HA 0.159 4.500 4.350 -0.015 0.000 0.266 215 T C 0.839 175.610 174.700 0.118 0.000 1.005 215 T CA -0.312 61.869 62.100 0.136 0.000 0.906 215 T CB 0.311 69.234 68.868 0.091 0.000 1.082 215 T HN 0.184 nan 8.240 nan 0.000 0.531 216 N N 0.388 119.154 118.700 0.110 0.000 2.301 216 N HA 0.181 4.912 4.740 -0.015 0.000 0.247 216 N C 1.596 177.114 175.510 0.012 0.000 1.347 216 N CA 0.205 53.317 53.050 0.103 0.000 0.844 216 N CB 0.947 39.585 38.487 0.251 0.000 1.332 216 N HN 0.420 nan 8.380 nan 0.000 0.494 217 G N 1.429 110.227 108.800 -0.002 0.000 2.469 217 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.220 217 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.220 217 G C 1.128 176.008 174.900 -0.033 0.000 1.136 217 G CA 1.122 46.216 45.100 -0.010 0.000 0.759 217 G HN 0.192 nan 8.290 nan 0.000 0.562 218 D N 0.560 120.968 120.400 0.013 0.000 2.123 218 D HA -0.048 4.583 4.640 -0.015 0.000 0.200 218 D C 2.625 178.872 176.300 -0.088 0.000 0.976 218 D CA 1.386 55.366 54.000 -0.033 0.000 0.831 218 D CB -0.385 40.465 40.800 0.084 0.000 0.974 218 D HN 0.714 nan 8.370 nan 0.000 0.469 219 E N 0.426 120.572 120.200 -0.090 0.000 2.076 219 E HA -0.104 4.237 4.350 -0.015 0.000 0.190 219 E C 2.076 178.498 176.600 -0.298 0.000 0.979 219 E CA 0.482 56.797 56.400 -0.141 0.000 0.807 219 E CB -0.371 29.276 29.700 -0.088 0.000 0.761 219 E HN 0.164 nan 8.360 nan 0.000 0.454 220 M N 0.915 120.260 119.600 -0.426 0.000 2.082 220 M HA -0.221 4.250 4.480 -0.015 0.000 0.258 220 M C 2.553 178.497 176.300 -0.594 0.000 1.071 220 M CA 2.378 57.297 55.300 -0.635 0.000 1.103 220 M CB -0.626 31.614 32.600 -0.600 0.000 1.307 220 M HN 0.320 nan 8.290 nan 0.000 0.409 221 H N -0.127 118.620 119.070 -0.538 0.000 2.387 221 H HA -0.150 4.397 4.556 -0.015 0.000 0.299 221 H C 1.906 177.074 175.328 -0.266 0.000 1.099 221 H CA 2.123 57.906 56.048 -0.442 0.000 1.315 221 H CB -0.029 29.340 29.762 -0.654 0.000 1.380 221 H HN 0.432 nan 8.280 nan 0.000 0.513 222 E N -0.297 119.748 120.200 -0.259 0.000 2.110 222 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 222 E C 2.209 178.721 176.600 -0.148 0.000 0.988 222 E CA 1.156 57.440 56.400 -0.192 0.000 0.804 222 E CB -0.089 29.559 29.700 -0.086 0.000 0.745 222 E HN 0.612 nan 8.360 nan 0.000 0.458 223 M N -0.398 119.129 119.600 -0.121 0.000 2.254 223 M HA -0.107 4.364 4.480 -0.015 0.000 0.265 223 M C 1.246 177.643 176.300 0.161 0.000 1.066 223 M CA 1.107 56.413 55.300 0.010 0.000 1.123 223 M CB 0.080 32.671 32.600 -0.014 0.000 1.388 223 M HN 0.070 nan 8.290 nan 0.000 0.425 224 F N 0.392 120.236 119.950 -0.177 0.000 2.259 224 F HA -0.050 4.468 4.527 -0.015 0.000 0.298 224 F C 2.489 178.175 175.800 -0.190 0.000 1.088 224 F CA 1.192 59.096 58.000 -0.159 0.000 1.358 224 F CB -1.288 37.620 39.000 -0.153 0.000 1.040 224 F HN 0.147 nan 8.300 nan 0.000 0.505 225 T N -0.050 114.443 114.554 -0.101 0.000 2.737 225 T HA -0.105 4.236 4.350 -0.015 0.000 0.265 225 T C 2.321 176.976 174.700 -0.074 0.000 1.038 225 T CA 1.306 63.313 62.100 -0.155 0.000 1.144 225 T CB -0.565 68.138 68.868 -0.276 0.000 0.866 225 T HN 0.209 nan 8.240 nan 0.000 0.434 226 A N 1.572 124.362 122.820 -0.050 0.000 1.859 226 A HA -0.133 4.178 4.320 -0.015 0.000 0.217 226 A C 2.232 179.806 177.584 -0.017 0.000 1.198 226 A CA 1.777 53.805 52.037 -0.016 0.000 0.629 226 A CB -1.042 17.965 19.000 0.012 0.000 0.830 226 A HN 0.552 nan 8.150 nan 0.000 0.446 227 I N -0.252 120.307 120.570 -0.018 0.000 2.185 227 I HA -0.353 3.808 4.170 -0.015 0.000 0.246 227 I C 2.810 178.876 176.117 -0.084 0.000 1.088 227 I CA 1.418 62.676 61.300 -0.071 0.000 1.347 227 I CB -0.332 37.580 38.000 -0.148 0.000 1.041 227 I HN 0.381 nan 8.210 nan 0.000 0.415 228 A N -0.064 122.710 122.820 -0.077 0.000 2.067 228 A HA -0.086 4.225 4.320 -0.015 0.000 0.217 228 A C 1.958 179.513 177.584 -0.047 0.000 1.156 228 A CA 0.961 52.956 52.037 -0.070 0.000 0.683 228 A CB -0.328 18.635 19.000 -0.063 0.000 0.808 228 A HN 0.464 nan 8.150 nan 0.000 0.455 229 E N -0.137 120.040 120.200 -0.039 0.000 2.463 229 E HA 0.186 4.527 4.350 -0.015 0.000 0.193 229 E C -0.164 176.423 176.600 -0.022 0.000 1.041 229 E CA 0.131 56.515 56.400 -0.026 0.000 0.879 229 E CB 0.130 29.818 29.700 -0.020 0.000 0.997 229 E HN 0.314 nan 8.360 nan 0.000 0.478 230 S N 1.754 117.437 115.700 -0.028 0.000 3.614 230 S HA -0.172 4.290 4.470 -0.015 0.000 0.360 230 S C -0.159 174.436 174.600 -0.008 0.000 1.023 230 S CA 0.976 59.162 58.200 -0.022 0.000 1.114 230 S CB -1.001 62.186 63.200 -0.022 0.000 0.907 230 S HN 0.430 nan 8.310 nan 0.000 0.470 231 D N 0.519 120.917 120.400 -0.003 0.000 3.088 231 D HA 0.330 4.961 4.640 -0.015 0.000 0.310 231 D C 1.352 177.668 176.300 0.026 0.000 1.351 231 D CA -0.586 53.419 54.000 0.009 0.000 0.921 231 D CB -0.120 40.683 40.800 0.005 0.000 1.045 231 D HN 0.126 nan 8.370 nan 0.000 0.504 232 M N 0.397 120.017 119.600 0.033 0.000 2.143 232 M HA -0.219 4.252 4.480 -0.015 0.000 0.258 232 M C 1.629 177.985 176.300 0.093 0.000 1.071 232 M CA 1.373 56.718 55.300 0.075 0.000 1.088 232 M CB -0.722 31.918 32.600 0.066 0.000 1.360 232 M HN 0.221 nan 8.290 nan 0.000 0.404 233 K N 0.215 120.648 120.400 0.056 0.000 2.052 233 K HA -0.230 4.081 4.320 -0.015 0.000 0.215 233 K C 2.177 178.799 176.600 0.036 0.000 1.053 233 K CA 1.808 58.120 56.287 0.042 0.000 0.934 233 K CB -0.392 32.124 32.500 0.027 0.000 0.717 233 K HN 0.344 nan 8.250 nan 0.000 0.450 234 K N 0.591 121.011 120.400 0.033 0.000 2.076 234 K HA -0.029 4.282 4.320 -0.015 0.000 0.204 234 K C 2.267 178.887 176.600 0.033 0.000 1.051 234 K CA 0.960 57.260 56.287 0.023 0.000 0.949 234 K CB -0.065 32.444 32.500 0.014 0.000 0.726 234 K HN 0.169 nan 8.250 nan 0.000 0.443 235 A N 1.333 124.200 122.820 0.079 0.000 1.908 235 A HA -0.147 4.164 4.320 -0.015 0.000 0.218 235 A C 2.311 179.971 177.584 0.127 0.000 1.181 235 A CA 2.004 54.134 52.037 0.155 0.000 0.627 235 A CB -0.737 18.408 19.000 0.242 0.000 0.818 235 A HN 0.476 nan 8.150 nan 0.000 0.445 236 A N -0.152 122.724 122.820 0.094 0.000 1.855 236 A HA 0.177 4.488 4.320 -0.015 0.000 0.215 236 A C 2.561 180.011 177.584 -0.224 0.000 1.191 236 A CA 2.200 54.100 52.037 -0.227 0.000 0.613 236 A CB -1.226 17.750 19.000 -0.039 0.000 0.829 236 A HN 1.150 nan 8.150 nan 0.000 0.442 237 A N -0.118 122.652 122.820 -0.083 0.000 1.917 237 A HA -0.163 4.148 4.320 -0.015 0.000 0.219 237 A C 2.129 179.682 177.584 -0.053 0.000 1.182 237 A CA 1.778 53.781 52.037 -0.056 0.000 0.633 237 A CB -0.700 18.288 19.000 -0.019 0.000 0.819 237 A HN 0.523 nan 8.150 nan 0.000 0.448 238 I N -0.867 119.675 120.570 -0.047 0.000 2.202 238 I HA -0.282 3.879 4.170 -0.015 0.000 0.242 238 I C 2.738 178.850 176.117 -0.007 0.000 1.091 238 I CA 1.752 63.036 61.300 -0.026 0.000 1.368 238 I CB -0.334 37.638 38.000 -0.047 0.000 1.058 238 I HN 0.487 nan 8.210 nan 0.000 0.410 239 Q N 1.509 121.245 119.800 -0.107 0.000 2.061 239 Q HA -0.234 4.098 4.340 -0.015 0.000 0.204 239 Q C 2.228 178.194 176.000 -0.056 0.000 0.984 239 Q CA 1.849 57.581 55.803 -0.118 0.000 0.846 239 Q CB -0.230 28.108 28.738 -0.666 0.000 0.902 239 Q HN 0.298 nan 8.270 nan 0.000 0.421 240 R N -0.077 120.339 120.500 -0.140 0.000 2.096 240 R HA -0.132 4.199 4.340 -0.015 0.000 0.240 240 R C 2.254 178.555 176.300 0.001 0.000 1.139 240 R CA 1.943 58.000 56.100 -0.072 0.000 0.952 240 R CB -0.214 30.040 30.300 -0.077 0.000 0.854 240 R HN 0.256 nan 8.270 nan 0.000 0.436 241 K N -0.648 119.770 120.400 0.030 0.000 2.432 241 K HA -0.070 4.241 4.320 -0.015 0.000 0.196 241 K C 1.535 178.203 176.600 0.114 0.000 1.038 241 K CA 0.509 56.830 56.287 0.056 0.000 0.986 241 K CB 0.026 32.557 32.500 0.051 0.000 0.782 241 K HN 0.085 nan 8.250 nan 0.000 0.485 242 F N 1.346 121.280 119.950 -0.026 0.000 2.270 242 F HA 0.058 4.575 4.527 -0.015 0.000 0.295 242 F C 1.573 177.384 175.800 0.019 0.000 1.087 242 F CA 0.516 58.514 58.000 -0.003 0.000 1.365 242 F CB -0.044 38.953 39.000 -0.006 0.000 1.056 242 F HN -0.170 nan 8.300 nan 0.000 0.506 243 I N 1.402 121.920 120.570 -0.087 0.000 2.113 243 I HA -0.305 3.856 4.170 -0.015 0.000 0.242 243 I C -0.596 175.422 176.117 -0.165 0.000 1.057 243 I CA 1.808 63.022 61.300 -0.144 0.000 1.314 243 I CB -1.957 36.028 38.000 -0.025 0.000 1.022 243 I HN 0.099 nan 8.210 nan 0.000 0.408 244 P HA -0.143 nan 4.420 nan 0.000 0.225 244 P C 1.090 178.334 177.300 -0.094 0.000 1.148 244 P CA 1.422 64.482 63.100 -0.066 0.000 0.779 244 P CB -0.031 31.651 31.700 -0.031 0.000 0.780 245 K N -1.054 119.244 120.400 -0.169 0.000 2.166 245 K HA 0.023 4.334 4.320 -0.015 0.000 0.201 245 K C 1.867 178.335 176.600 -0.221 0.000 1.052 245 K CA 0.661 56.846 56.287 -0.171 0.000 0.969 245 K CB -0.589 31.830 32.500 -0.134 0.000 0.761 245 K HN -0.040 nan 8.250 nan 0.000 0.459 246 V N 2.372 122.053 119.914 -0.388 0.000 2.295 246 V HA -0.295 3.816 4.120 -0.015 0.000 0.246 246 V C 1.695 177.840 176.094 0.084 0.000 1.049 246 V CA 1.924 64.115 62.300 -0.183 0.000 1.024 246 V CB -0.725 30.943 31.823 -0.258 0.000 0.648 246 V HN 0.366 nan 8.190 nan 0.000 0.447 247 N N 0.179 118.883 118.700 0.007 0.000 2.069 247 N HA -0.184 4.547 4.740 -0.015 0.000 0.191 247 N C 1.978 177.530 175.510 0.069 0.000 1.031 247 N CA 1.226 54.313 53.050 0.062 0.000 0.852 247 N CB -0.297 38.195 38.487 0.009 0.000 1.018 247 N HN 0.501 nan 8.380 nan 0.000 0.423 248 A N 1.908 124.730 122.820 0.003 0.000 1.849 248 A HA -0.168 4.143 4.320 -0.015 0.000 0.217 248 A C 1.991 179.553 177.584 -0.037 0.000 1.202 248 A CA 1.162 53.187 52.037 -0.020 0.000 0.629 248 A CB -0.955 18.014 19.000 -0.051 0.000 0.834 248 A HN 0.150 nan 8.150 nan 0.000 0.447 249 L N -1.657 119.515 121.223 -0.086 0.000 2.123 249 L HA -0.210 4.122 4.340 -0.015 0.000 0.217 249 L C 1.565 178.207 176.870 -0.380 0.000 1.081 249 L CA 1.862 56.554 54.840 -0.246 0.000 0.772 249 L CB -1.551 40.319 42.059 -0.315 0.000 0.890 249 L HN 0.496 nan 8.230 nan 0.000 0.437 250 F N -1.626 118.314 119.950 -0.018 0.000 2.750 250 F HA 0.173 4.692 4.527 -0.012 0.000 0.297 250 F C 1.988 177.791 175.800 0.005 0.000 1.138 250 F CA -0.151 57.846 58.000 -0.005 0.000 1.346 250 F CB -0.339 38.655 39.000 -0.010 0.000 0.965 250 F HN -0.136 nan 8.300 nan 0.000 0.514 251 S N -0.399 115.371 115.700 0.117 0.000 2.419 251 S HA -0.169 4.292 4.470 -0.015 0.000 0.233 251 S C -0.163 174.544 174.600 0.177 0.000 1.016 251 S CA 1.198 59.464 58.200 0.110 0.000 0.974 251 S CB -0.209 63.030 63.200 0.064 0.000 0.786 251 S HN 0.415 nan 8.310 nan 0.000 0.492 252 Y N 0.263 120.560 120.300 -0.005 0.000 2.504 252 Y HA 0.386 4.928 4.550 -0.014 0.000 0.344 252 Y C -2.889 173.008 175.900 -0.005 0.000 1.023 252 Y CA -2.732 55.361 58.100 -0.011 0.000 1.020 252 Y CB 1.110 39.547 38.460 -0.037 0.000 1.282 252 Y HN -0.155 nan 8.280 nan 0.000 0.454 253 P HA -0.082 nan 4.420 nan 0.000 0.259 253 P C -0.532 176.757 177.300 -0.018 0.000 1.163 253 P CA 0.755 63.785 63.100 -0.116 0.000 0.760 253 P CB 0.472 32.042 31.700 -0.216 0.000 0.762 254 S N 4.472 120.184 115.700 0.020 0.000 2.560 254 S HA 0.168 4.630 4.470 -0.015 0.000 0.284 254 S C -1.624 172.960 174.600 -0.027 0.000 1.327 254 S CA -0.857 57.309 58.200 -0.057 0.000 1.055 254 S CB -0.188 62.978 63.200 -0.056 0.000 0.868 254 S HN 0.287 nan 8.310 nan 0.000 0.506 255 P HA 0.355 nan 4.420 nan 0.000 0.248 255 P C 0.432 177.657 177.300 -0.124 0.000 1.708 255 P CA -0.254 62.764 63.100 -0.135 0.000 1.062 255 P CB 0.102 31.700 31.700 -0.171 0.000 1.562 256 A N 1.542 124.334 122.820 -0.045 0.000 1.908 256 A HA -0.102 4.209 4.320 -0.015 0.000 0.218 256 A C -0.334 177.205 177.584 -0.075 0.000 1.181 256 A CA 1.865 53.898 52.037 -0.006 0.000 0.627 256 A CB -1.932 17.168 19.000 0.167 0.000 0.818 256 A HN 0.233 nan 8.150 nan 0.000 0.445 257 P HA -0.024 nan 4.420 nan 0.000 0.219 257 P C 1.733 178.928 177.300 -0.176 0.000 1.154 257 P CA 0.825 63.839 63.100 -0.144 0.000 0.826 257 P CB -0.083 31.530 31.700 -0.145 0.000 0.795 258 V N 0.460 120.247 119.914 -0.211 0.000 2.358 258 V HA -0.237 3.874 4.120 -0.015 0.000 0.246 258 V C 2.083 178.057 176.094 -0.200 0.000 1.047 258 V CA 1.949 64.128 62.300 -0.202 0.000 1.035 258 V CB -0.792 30.888 31.823 -0.238 0.000 0.658 258 V HN 0.019 nan 8.190 nan 0.000 0.452 259 K N 0.134 120.406 120.400 -0.212 0.000 2.002 259 K HA -0.127 4.184 4.320 -0.015 0.000 0.209 259 K C 2.320 178.845 176.600 -0.125 0.000 1.048 259 K CA 1.546 57.721 56.287 -0.187 0.000 0.930 259 K CB -0.601 31.791 32.500 -0.179 0.000 0.714 259 K HN 0.559 nan 8.250 nan 0.000 0.438 260 A N 1.636 124.376 122.820 -0.134 0.000 1.917 260 A HA -0.189 4.122 4.320 -0.015 0.000 0.219 260 A C 2.149 179.647 177.584 -0.144 0.000 1.182 260 A CA 1.543 53.488 52.037 -0.153 0.000 0.633 260 A CB -0.685 18.190 19.000 -0.207 0.000 0.819 260 A HN 0.222 nan 8.150 nan 0.000 0.448 261 I N -0.817 119.676 120.570 -0.129 0.000 2.252 261 I HA -0.210 3.951 4.170 -0.015 0.000 0.245 261 I C 2.383 178.547 176.117 0.078 0.000 1.102 261 I CA 0.922 62.189 61.300 -0.055 0.000 1.385 261 I CB -0.320 37.638 38.000 -0.070 0.000 1.064 261 I HN 0.267 nan 8.210 nan 0.000 0.414 262 L N 0.616 121.849 121.223 0.017 0.000 2.083 262 L HA -0.217 4.114 4.340 -0.015 0.000 0.209 262 L C 2.306 179.265 176.870 0.148 0.000 1.083 262 L CA 1.202 56.093 54.840 0.085 0.000 0.752 262 L CB -0.581 41.444 42.059 -0.057 0.000 0.899 262 L HN 0.328 nan 8.230 nan 0.000 0.433 263 N N -0.654 118.084 118.700 0.064 0.000 2.120 263 N HA -0.248 4.483 4.740 -0.015 0.000 0.188 263 N C 1.703 177.259 175.510 0.077 0.000 1.024 263 N CA 1.264 54.347 53.050 0.056 0.000 0.852 263 N CB -0.394 38.106 38.487 0.023 0.000 1.003 263 N HN 0.375 nan 8.380 nan 0.000 0.424 264 Y N 0.945 121.226 120.300 -0.032 0.000 2.274 264 Y HA 0.016 4.557 4.550 -0.015 0.000 0.290 264 Y C 1.946 177.836 175.900 -0.016 0.000 1.145 264 Y CA 1.275 59.373 58.100 -0.004 0.000 1.203 264 Y CB -0.149 38.278 38.460 -0.055 0.000 0.984 264 Y HN -0.019 nan 8.280 nan 0.000 0.533 265 M N -0.438 119.154 119.600 -0.014 0.000 2.659 265 M HA 0.134 4.605 4.480 -0.015 0.000 0.243 265 M C 1.487 177.519 176.300 -0.446 0.000 1.111 265 M CA 1.087 56.292 55.300 -0.159 0.000 1.070 265 M CB -0.010 32.681 32.600 0.152 0.000 1.525 265 M HN 0.547 nan 8.290 nan 0.000 0.517 266 G N -0.193 108.423 108.800 -0.306 0.000 2.157 266 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.239 266 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.239 266 G C 0.335 175.031 174.900 -0.339 0.000 0.982 266 G CA -0.272 44.627 45.100 -0.335 0.000 0.650 266 G HN 0.452 nan 8.290 nan 0.000 0.527 267 F N 0.456 120.364 119.950 -0.070 0.000 2.789 267 F HA 0.432 4.950 4.527 -0.014 0.000 0.300 267 F C 1.499 177.272 175.800 -0.045 0.000 1.132 267 F CA 0.509 58.474 58.000 -0.059 0.000 1.404 267 F CB 0.247 39.194 39.000 -0.087 0.000 1.114 267 F HN 0.173 nan 8.300 nan 0.000 0.584 268 E N -0.059 120.190 120.200 0.082 0.000 2.271 268 E HA -0.249 4.093 4.350 -0.015 0.000 0.223 268 E C 1.195 177.796 176.600 0.001 0.000 1.223 268 E CA 0.428 56.851 56.400 0.039 0.000 0.704 268 E CB -1.311 28.414 29.700 0.041 0.000 1.194 268 E HN 0.389 nan 8.360 nan 0.000 0.375 269 A N 0.002 122.808 122.820 -0.023 0.000 2.015 269 A HA 0.380 4.692 4.320 -0.015 0.000 0.219 269 A C 1.640 179.126 177.584 -0.164 0.000 1.163 269 A CA 1.843 53.799 52.037 -0.136 0.000 0.646 269 A CB -0.251 18.649 19.000 -0.166 0.000 0.806 269 A HN 1.502 nan 8.150 nan 0.000 0.448 270 G N -1.624 107.134 108.800 -0.071 0.000 2.545 270 G HA2 -0.049 3.902 3.960 -0.015 0.000 0.216 270 G HA3 -0.049 3.902 3.960 -0.015 0.000 0.216 270 G C -2.984 171.919 174.900 0.006 0.000 1.314 270 G CA -0.307 44.785 45.100 -0.015 0.000 0.906 270 G HN 0.446 nan 8.290 nan 0.000 0.563 271 P HA 0.494 nan 4.420 nan 0.000 0.293 271 P C 0.205 177.605 177.300 0.166 0.000 1.304 271 P CA 0.353 63.505 63.100 0.087 0.000 0.767 271 P CB 0.530 32.281 31.700 0.084 0.000 1.247 272 T N -2.665 111.969 114.554 0.133 0.000 2.902 272 T HA 0.525 4.866 4.350 -0.015 0.000 0.283 272 T C 0.142 174.912 174.700 0.118 0.000 1.009 272 T CA -0.952 61.256 62.100 0.181 0.000 1.051 272 T CB 0.798 69.719 68.868 0.088 0.000 0.999 272 T HN 0.157 nan 8.240 nan 0.000 0.474 273 R N 1.214 121.767 120.500 0.087 0.000 2.490 273 R HA 0.399 4.730 4.340 -0.015 0.000 0.280 273 R C 0.030 176.295 176.300 -0.058 0.000 1.077 273 R CA -0.595 55.426 56.100 -0.131 0.000 1.065 273 R CB 0.439 30.551 30.300 -0.314 0.000 1.003 273 R HN 0.575 nan 8.270 nan 0.000 0.470 274 L N 4.532 125.711 121.223 -0.073 0.000 2.461 274 L HA 0.057 4.389 4.340 -0.015 0.000 0.272 274 L C -1.053 175.781 176.870 -0.059 0.000 1.197 274 L CA -1.147 53.663 54.840 -0.050 0.000 0.836 274 L CB 0.349 42.379 42.059 -0.047 0.000 1.105 274 L HN 0.485 nan 8.230 nan 0.000 0.477 275 P HA -0.099 nan 4.420 nan 0.000 0.218 275 P C 0.006 177.287 177.300 -0.032 0.000 1.146 275 P CA 0.983 64.055 63.100 -0.047 0.000 0.813 275 P CB 0.114 31.777 31.700 -0.062 0.000 0.778 276 L N 0.345 121.556 121.223 -0.020 0.000 2.331 276 L HA 0.191 4.522 4.340 -0.015 0.000 0.278 276 L C 0.472 177.366 176.870 0.039 0.000 1.106 276 L CA -0.787 54.055 54.840 0.004 0.000 0.824 276 L CB 1.055 43.120 42.059 0.010 0.000 1.142 276 L HN -0.186 nan 8.230 nan 0.000 0.443 277 V N 2.045 122.011 119.914 0.088 0.000 2.713 277 V HA 0.596 4.707 4.120 -0.015 0.000 0.307 277 V C -2.378 173.817 176.094 0.169 0.000 1.052 277 V CA -2.217 60.151 62.300 0.113 0.000 0.967 277 V CB 1.121 33.010 31.823 0.110 0.000 1.019 277 V HN 0.541 nan 8.190 nan 0.000 0.459 278 P HA 0.304 nan 4.420 nan 0.000 0.271 278 P C -0.288 176.953 177.300 -0.097 0.000 1.244 278 P CA 0.001 63.113 63.100 0.021 0.000 0.793 278 P CB 0.250 31.941 31.700 -0.015 0.000 0.984 279 A N 2.047 124.759 122.820 -0.181 0.000 2.488 279 A HA 0.341 4.652 4.320 -0.015 0.000 0.249 279 A C -2.029 175.303 177.584 -0.420 0.000 1.083 279 A CA -0.802 50.962 52.037 -0.456 0.000 0.768 279 A CB -1.398 17.442 19.000 -0.267 0.000 1.017 279 A HN 0.384 nan 8.150 nan 0.000 0.496 280 P HA 0.146 nan 4.420 nan 0.000 0.272 280 P C 0.712 177.904 177.300 -0.181 0.000 1.223 280 P CA -0.213 62.708 63.100 -0.298 0.000 0.784 280 P CB 0.677 32.206 31.700 -0.285 0.000 0.923 281 E N 1.761 121.907 120.200 -0.091 0.000 2.049 281 E HA -0.275 4.066 4.350 -0.015 0.000 0.198 281 E C 1.666 178.261 176.600 -0.008 0.000 1.007 281 E CA 1.713 58.105 56.400 -0.013 0.000 0.809 281 E CB -0.514 29.200 29.700 0.024 0.000 0.749 281 E HN 0.575 nan 8.360 nan 0.000 0.450 282 E N -0.047 120.135 120.200 -0.030 0.000 2.118 282 E HA -0.234 4.107 4.350 -0.015 0.000 0.195 282 E C 1.026 177.602 176.600 -0.039 0.000 0.992 282 E CA 1.686 58.073 56.400 -0.022 0.000 0.804 282 E CB -0.096 29.589 29.700 -0.025 0.000 0.741 282 E HN 0.312 nan 8.360 nan 0.000 0.458 283 D N -0.020 120.331 120.400 -0.082 0.000 2.183 283 D HA -0.099 4.532 4.640 -0.015 0.000 0.203 283 D C 2.023 178.252 176.300 -0.118 0.000 0.969 283 D CA 0.640 54.583 54.000 -0.095 0.000 0.842 283 D CB -0.098 40.624 40.800 -0.130 0.000 0.957 283 D HN 0.083 nan 8.370 nan 0.000 0.484 284 V N 0.679 120.507 119.914 -0.143 0.000 2.490 284 V HA -0.222 3.889 4.120 -0.015 0.000 0.250 284 V C 2.244 178.195 176.094 -0.238 0.000 1.061 284 V CA 1.357 63.514 62.300 -0.239 0.000 1.064 284 V CB -0.378 31.265 31.823 -0.300 0.000 0.670 284 V HN 0.089 nan 8.190 nan 0.000 0.461 285 K N 0.766 121.141 120.400 -0.041 0.000 2.155 285 K HA -0.098 4.213 4.320 -0.015 0.000 0.203 285 K C 2.211 178.790 176.600 -0.036 0.000 1.052 285 K CA 1.318 57.637 56.287 0.054 0.000 0.948 285 K CB -0.288 32.278 32.500 0.110 0.000 0.728 285 K HN 0.381 nan 8.250 nan 0.000 0.448 286 R N 0.067 120.535 120.500 -0.054 0.000 2.062 286 R HA 0.078 4.409 4.340 -0.015 0.000 0.226 286 R C 2.148 178.400 176.300 -0.079 0.000 1.125 286 R CA 1.219 57.288 56.100 -0.052 0.000 0.966 286 R CB -0.262 30.015 30.300 -0.037 0.000 0.861 286 R HN 0.176 nan 8.270 nan 0.000 0.433 287 I N 1.020 121.526 120.570 -0.107 0.000 2.099 287 I HA -0.337 3.824 4.170 -0.015 0.000 0.239 287 I C 2.420 178.441 176.117 -0.160 0.000 1.066 287 I CA 1.543 62.769 61.300 -0.124 0.000 1.324 287 I CB -0.414 37.501 38.000 -0.143 0.000 1.037 287 I HN 0.228 nan 8.210 nan 0.000 0.401 288 I N 0.658 121.077 120.570 -0.251 0.000 2.151 288 I HA -0.349 3.813 4.170 -0.015 0.000 0.243 288 I C 2.653 178.638 176.117 -0.221 0.000 1.080 288 I CA 1.419 62.511 61.300 -0.347 0.000 1.339 288 I CB -0.404 37.206 38.000 -0.650 0.000 1.039 288 I HN 0.212 nan 8.210 nan 0.000 0.409 289 K N 0.921 121.230 120.400 -0.151 0.000 2.044 289 K HA -0.154 4.157 4.320 -0.015 0.000 0.210 289 K C 1.790 178.362 176.600 -0.047 0.000 1.049 289 K CA 1.727 57.969 56.287 -0.074 0.000 0.927 289 K CB -0.526 31.947 32.500 -0.044 0.000 0.713 289 K HN 0.182 nan 8.250 nan 0.000 0.443 290 V N -0.554 119.327 119.914 -0.054 0.000 2.488 290 V HA -0.111 4.001 4.120 -0.015 0.000 0.246 290 V C 2.198 178.278 176.094 -0.024 0.000 1.046 290 V CA 1.333 63.613 62.300 -0.034 0.000 1.053 290 V CB -0.001 31.798 31.823 -0.039 0.000 0.679 290 V HN 0.072 nan 8.190 nan 0.000 0.458 291 V N 0.007 119.899 119.914 -0.038 0.000 2.446 291 V HA 0.001 4.112 4.120 -0.015 0.000 0.244 291 V C 1.081 177.190 176.094 0.026 0.000 1.039 291 V CA 1.406 63.699 62.300 -0.013 0.000 1.045 291 V CB 0.321 32.123 31.823 -0.035 0.000 0.681 291 V HN 0.479 nan 8.190 nan 0.000 0.459 292 V N -2.900 117.020 119.914 0.011 0.000 3.344 292 V HA 0.721 4.832 4.120 -0.015 0.000 0.301 292 V C -1.336 174.785 176.094 0.045 0.000 1.286 292 V CA -0.736 61.596 62.300 0.054 0.000 1.028 292 V CB 1.918 33.798 31.823 0.094 0.000 1.223 292 V HN 0.120 nan 8.190 nan 0.000 0.478 293 D N -0.788 119.662 120.400 0.084 0.000 2.328 293 D HA 0.655 5.286 4.640 -0.015 0.000 0.243 293 D C 0.231 176.612 176.300 0.135 0.000 1.324 293 D CA 0.810 54.857 54.000 0.078 0.000 0.966 293 D CB 0.803 41.643 40.800 0.067 0.000 1.324 293 D HN 1.321 nan 8.370 nan 0.000 0.549 294 G N 2.305 111.201 108.800 0.159 0.000 3.288 294 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.219 294 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.219 294 G C -0.399 174.507 174.900 0.011 0.000 0.944 294 G CA -0.619 44.493 45.100 0.020 0.000 0.854 294 G HN 0.355 nan 8.290 nan 0.000 0.632 295 D N 0.895 121.365 120.400 0.116 0.000 2.411 295 D HA 0.353 4.984 4.640 -0.015 0.000 0.225 295 D C -0.974 175.449 176.300 0.206 0.000 1.156 295 D CA -0.107 53.961 54.000 0.113 0.000 0.874 295 D CB 0.941 41.797 40.800 0.092 0.000 1.034 295 D HN 0.294 nan 8.370 nan 0.000 0.502 296 Y N 2.145 122.438 120.300 -0.012 0.000 2.593 296 Y HA 0.242 4.784 4.550 -0.014 0.000 0.331 296 Y C -0.412 175.508 175.900 0.033 0.000 0.986 296 Y CA -0.915 57.205 58.100 0.035 0.000 1.262 296 Y CB 0.527 38.865 38.460 -0.204 0.000 1.098 296 Y HN 0.056 nan 8.280 nan 0.000 0.506 297 E N 4.898 124.928 120.200 -0.284 0.000 1.865 297 E HA 0.334 4.675 4.350 -0.015 0.000 0.269 297 E C -0.037 176.236 176.600 -0.545 0.000 1.177 297 E CA -0.010 56.199 56.400 -0.318 0.000 0.932 297 E CB 0.591 30.203 29.700 -0.146 0.000 1.066 297 E HN 0.679 nan 8.360 nan 0.000 0.405 298 A N 4.066 126.490 122.820 -0.660 0.000 3.046 298 A HA 0.428 4.739 4.320 -0.015 0.000 0.259 298 A C 0.638 178.088 177.584 -0.223 0.000 1.843 298 A CA 0.999 52.713 52.037 -0.539 0.000 1.451 298 A CB -1.015 17.839 19.000 -0.244 0.000 1.025 298 A HN 0.672 nan 8.150 nan 0.000 0.625 299 T N 0.000 114.438 114.554 -0.194 0.000 3.816 299 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 299 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 299 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658