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 1h5t_1_C DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.029 0.000 0.988 2 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 3 M N 3.382 122.960 119.600 -0.037 0.000 2.248 3 M HA 0.161 4.641 4.480 -0.000 0.000 0.345 3 M C 0.188 176.473 176.300 -0.026 0.000 1.243 3 M CA -0.023 55.252 55.300 -0.042 0.000 1.090 3 M CB 0.509 33.079 32.600 -0.049 0.000 1.683 3 M HN 0.056 nan 8.290 nan 0.000 0.450 4 R N 2.743 123.239 120.500 -0.006 0.000 2.615 4 R HA 0.368 4.708 4.340 -0.000 0.000 0.270 4 R C -0.484 175.843 176.300 0.045 0.000 1.081 4 R CA -0.027 56.087 56.100 0.023 0.000 1.154 4 R CB 0.477 30.811 30.300 0.057 0.000 1.063 4 R HN 0.592 nan 8.270 nan 0.000 0.519 5 K N -0.338 120.099 120.400 0.062 0.000 2.267 5 K HA 0.660 4.980 4.320 -0.000 0.000 0.246 5 K C -0.184 176.540 176.600 0.206 0.000 0.954 5 K CA -0.686 55.673 56.287 0.120 0.000 0.824 5 K CB 2.300 34.763 32.500 -0.063 0.000 1.167 5 K HN 0.756 nan 8.250 nan 0.000 0.431 6 G N 1.375 110.354 108.800 0.297 0.000 2.718 6 G HA2 0.609 4.569 3.960 -0.000 0.000 0.295 6 G HA3 0.609 4.569 3.960 -0.000 0.000 0.295 6 G C -1.408 173.584 174.900 0.154 0.000 1.421 6 G CA -0.639 44.579 45.100 0.197 0.000 0.902 6 G HN 0.442 nan 8.290 nan 0.000 0.501 7 I N 0.822 121.435 120.570 0.071 0.000 2.509 7 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 7 I C -0.517 175.556 176.117 -0.074 0.000 1.020 7 I CA -0.810 60.450 61.300 -0.066 0.000 1.088 7 I CB 2.343 40.290 38.000 -0.088 0.000 1.267 7 I HN 0.203 nan 8.210 nan 0.000 0.430 8 I N 6.314 126.810 120.570 -0.124 0.000 2.339 8 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 8 I C -0.738 175.302 176.117 -0.129 0.000 0.994 8 I CA -0.717 60.524 61.300 -0.098 0.000 1.191 8 I CB 1.716 39.650 38.000 -0.110 0.000 1.343 8 I HN 0.304 nan 8.210 nan 0.000 0.458 9 L N 7.336 128.509 121.223 -0.083 0.000 2.257 9 L HA 0.590 4.930 4.340 -0.000 0.000 0.290 9 L C 0.359 177.184 176.870 -0.074 0.000 1.044 9 L CA 0.263 55.051 54.840 -0.087 0.000 0.810 9 L CB 1.047 43.070 42.059 -0.060 0.000 1.193 9 L HN 0.707 nan 8.230 nan 0.000 0.425 10 A N 3.962 126.713 122.820 -0.115 0.000 2.674 10 A HA 0.705 5.025 4.320 -0.000 0.000 0.286 10 A C 0.438 178.017 177.584 -0.007 0.000 0.980 10 A CA 0.172 52.133 52.037 -0.127 0.000 1.028 10 A CB -0.289 18.452 19.000 -0.432 0.000 1.199 10 A HN 0.782 nan 8.150 nan 0.000 0.499 11 G N -0.449 108.367 108.800 0.027 0.000 3.271 11 G HA2 0.692 4.652 3.960 -0.000 0.000 0.174 11 G HA3 0.692 4.652 3.960 -0.000 0.000 0.174 11 G C 0.678 175.619 174.900 0.069 0.000 1.385 11 G CA -0.178 44.966 45.100 0.073 0.000 0.979 11 G HN 1.820 nan 8.290 nan 0.000 0.610 12 G N -1.755 107.076 108.800 0.051 0.000 2.712 12 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 12 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 12 G C 0.951 175.880 174.900 0.049 0.000 1.321 12 G CA 0.667 45.790 45.100 0.038 0.000 0.813 12 G HN 1.740 nan 8.290 nan 0.000 0.599 13 S N -0.202 115.514 115.700 0.027 0.000 2.414 13 S HA 0.351 4.821 4.470 -0.000 0.000 0.227 13 S C 2.472 177.090 174.600 0.030 0.000 1.022 13 S CA 1.524 59.749 58.200 0.041 0.000 0.958 13 S CB -0.072 63.137 63.200 0.015 0.000 0.797 13 S HN 2.911 nan 8.310 nan 0.000 0.493 14 G N 0.696 109.471 108.800 -0.042 0.000 2.160 14 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 14 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 14 G C 0.655 175.360 174.900 -0.324 0.000 1.008 14 G CA 0.720 45.773 45.100 -0.078 0.000 0.724 14 G HN 0.493 nan 8.290 nan 0.000 0.514 15 T N 0.720 114.957 114.554 -0.529 0.000 2.653 15 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 15 T C 2.555 176.842 174.700 -0.687 0.000 1.035 15 T CA 2.155 63.650 62.100 -1.008 0.000 1.154 15 T CB -0.175 68.390 68.868 -0.505 0.000 0.862 15 T HN 0.593 nan 8.240 nan 0.000 0.441 16 R N 1.250 121.537 120.500 -0.356 0.000 2.193 16 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 16 R C 1.824 177.991 176.300 -0.222 0.000 1.110 16 R CA 0.736 56.695 56.100 -0.235 0.000 0.988 16 R CB -0.874 29.311 30.300 -0.192 0.000 0.871 16 R HN 0.391 nan 8.270 nan 0.000 0.458 17 L N -0.233 120.866 121.223 -0.206 0.000 2.667 17 L HA 0.231 4.571 4.340 -0.000 0.000 0.232 17 L C 0.094 177.110 176.870 0.243 0.000 1.138 17 L CA -0.450 54.317 54.840 -0.123 0.000 0.921 17 L CB -0.193 41.810 42.059 -0.094 0.000 1.180 17 L HN 0.143 nan 8.230 nan 0.000 0.487 18 Y N 2.078 122.432 120.300 0.091 0.000 2.550 18 Y HA 0.008 4.558 4.550 -0.000 0.000 0.343 18 Y C -0.858 175.122 175.900 0.134 0.000 1.245 18 Y CA -1.521 56.635 58.100 0.093 0.000 1.462 18 Y CB 0.478 38.968 38.460 0.050 0.000 1.340 18 Y HN 0.029 nan 8.280 nan 0.000 0.604 19 P HA 0.022 nan 4.420 nan 0.000 0.262 19 P C 0.924 178.283 177.300 0.099 0.000 1.304 19 P CA 0.340 63.506 63.100 0.110 0.000 0.859 19 P CB 0.263 31.968 31.700 0.008 0.000 1.310 20 V N 1.347 121.361 119.914 0.166 0.000 2.343 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 20 V C 2.291 178.472 176.094 0.144 0.000 1.051 20 V CA 2.735 65.115 62.300 0.133 0.000 1.036 20 V CB -1.666 30.272 31.823 0.193 0.000 0.654 20 V HN 0.338 nan 8.190 nan 0.000 0.451 21 T N -2.762 111.934 114.554 0.237 0.000 3.188 21 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 21 T C 1.367 176.187 174.700 0.200 0.000 1.077 21 T CA 0.172 62.403 62.100 0.218 0.000 0.967 21 T CB -0.067 68.944 68.868 0.237 0.000 1.006 21 T HN 0.372 nan 8.240 nan 0.000 0.552 22 M N 0.643 120.274 119.600 0.052 0.000 2.349 22 M HA 0.268 4.748 4.480 -0.000 0.000 0.266 22 M C 2.675 178.945 176.300 -0.050 0.000 1.076 22 M CA 1.106 56.329 55.300 -0.129 0.000 1.126 22 M CB -0.549 31.858 32.600 -0.322 0.000 1.392 22 M HN 0.439 nan 8.290 nan 0.000 0.440 23 A N 0.371 123.181 122.820 -0.016 0.000 1.935 23 A HA 0.248 4.567 4.320 -0.000 0.000 0.214 23 A C 1.075 178.653 177.584 -0.009 0.000 1.178 23 A CA 0.684 52.711 52.037 -0.018 0.000 0.640 23 A CB 0.201 19.191 19.000 -0.015 0.000 0.825 23 A HN 0.316 nan 8.150 nan 0.000 0.447 24 V N -0.378 119.545 119.914 0.016 0.000 2.851 24 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 24 V C -0.154 175.963 176.094 0.038 0.000 1.129 24 V CA -0.200 62.103 62.300 0.004 0.000 0.932 24 V CB 1.606 33.425 31.823 -0.006 0.000 1.024 24 V HN 0.545 nan 8.190 nan 0.000 0.426 25 S N 4.784 120.497 115.700 0.021 0.000 2.573 25 S HA 0.030 4.500 4.470 -0.000 0.000 0.297 25 S C 1.283 175.950 174.600 0.112 0.000 1.280 25 S CA 1.023 59.272 58.200 0.082 0.000 1.061 25 S CB 0.507 63.755 63.200 0.081 0.000 0.812 25 S HN 1.071 nan 8.310 nan 0.000 0.500 26 K N 2.966 123.441 120.400 0.126 0.000 2.074 26 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 26 K C 1.620 178.305 176.600 0.141 0.000 1.048 26 K CA 2.106 58.458 56.287 0.108 0.000 0.926 26 K CB -0.212 32.336 32.500 0.079 0.000 0.713 26 K HN 0.775 nan 8.250 nan 0.000 0.444 27 Q N 0.124 120.059 119.800 0.225 0.000 2.482 27 Q HA 0.065 4.405 4.340 -0.000 0.000 0.209 27 Q C 1.138 177.355 176.000 0.362 0.000 0.961 27 Q CA 0.433 56.411 55.803 0.291 0.000 0.945 27 Q CB 0.307 29.213 28.738 0.280 0.000 1.012 27 Q HN 0.334 nan 8.270 nan 0.000 0.515 28 L N -0.524 120.833 121.223 0.224 0.000 2.693 28 L HA 0.230 4.570 4.340 -0.000 0.000 0.235 28 L C 0.038 176.946 176.870 0.063 0.000 1.127 28 L CA -0.249 54.656 54.840 0.109 0.000 0.914 28 L CB 0.289 42.311 42.059 -0.063 0.000 1.193 28 L HN 0.192 nan 8.230 nan 0.000 0.502 29 L N 2.016 123.286 121.223 0.079 0.000 2.483 29 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 29 L C -1.894 175.010 176.870 0.058 0.000 1.213 29 L CA -1.541 53.333 54.840 0.057 0.000 0.843 29 L CB -0.093 42.005 42.059 0.065 0.000 1.107 29 L HN -0.155 nan 8.230 nan 0.000 0.487 30 P HA 0.137 nan 4.420 nan 0.000 0.275 30 P C -0.825 176.523 177.300 0.080 0.000 1.227 30 P CA -0.080 63.048 63.100 0.047 0.000 0.781 30 P CB 0.852 32.565 31.700 0.022 0.000 0.906 31 I N 5.173 125.824 120.570 0.134 0.000 2.464 31 I HA 0.118 4.288 4.170 -0.000 0.000 0.277 31 I C 0.832 177.105 176.117 0.260 0.000 1.040 31 I CA -0.399 60.970 61.300 0.115 0.000 1.153 31 I CB -0.426 37.533 38.000 -0.068 0.000 1.274 31 I HN 0.511 nan 8.210 nan 0.000 0.469 32 Y N 5.678 126.014 120.300 0.060 0.000 2.801 32 Y HA -0.448 4.101 4.550 -0.000 0.000 0.472 32 Y C 0.913 176.854 175.900 0.068 0.000 1.136 32 Y CA 2.367 60.506 58.100 0.065 0.000 2.759 32 Y CB -0.838 37.669 38.460 0.077 0.000 1.150 32 Y HN 0.676 nan 8.280 nan 0.000 0.614 33 D N 1.445 121.692 120.400 -0.254 0.000 2.479 33 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 33 D C -0.309 175.917 176.300 -0.124 0.000 1.177 33 D CA 0.148 53.930 54.000 -0.362 0.000 0.830 33 D CB 0.264 40.742 40.800 -0.536 0.000 1.014 33 D HN 0.501 nan 8.370 nan 0.000 0.503 34 K N 0.145 120.521 120.400 -0.039 0.000 2.532 34 K HA 0.489 4.809 4.320 -0.000 0.000 0.265 34 K C -3.044 173.489 176.600 -0.112 0.000 0.948 34 K CA -2.021 54.153 56.287 -0.189 0.000 0.842 34 K CB 2.497 34.895 32.500 -0.170 0.000 1.392 34 K HN -0.212 nan 8.250 nan 0.000 0.436 35 P HA 0.073 nan 4.420 nan 0.000 0.272 35 P C 0.435 177.821 177.300 0.144 0.000 1.223 35 P CA -0.278 62.782 63.100 -0.067 0.000 0.784 35 P CB 0.548 32.183 31.700 -0.109 0.000 0.923 36 M N 2.422 122.158 119.600 0.227 0.000 2.144 36 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 36 M C 1.603 178.143 176.300 0.399 0.000 1.067 36 M CA 1.919 57.412 55.300 0.322 0.000 1.095 36 M CB -0.434 32.276 32.600 0.184 0.000 1.365 36 M HN 0.314 nan 8.290 nan 0.000 0.406 37 I N -0.268 120.507 120.570 0.342 0.000 2.916 37 I HA -0.272 3.897 4.170 -0.000 0.000 0.267 37 I C 1.157 177.509 176.117 0.391 0.000 1.263 37 I CA 0.717 62.211 61.300 0.322 0.000 1.471 37 I CB -0.117 38.057 38.000 0.291 0.000 1.089 37 I HN 0.287 nan 8.210 nan 0.000 0.468 38 Y N -0.129 120.250 120.300 0.132 0.000 2.352 38 Y HA -0.207 4.343 4.550 -0.000 0.000 0.292 38 Y C 1.952 177.788 175.900 -0.106 0.000 1.136 38 Y CA 1.058 59.144 58.100 -0.023 0.000 1.227 38 Y CB -0.907 37.451 38.460 -0.170 0.000 0.991 38 Y HN 0.251 nan 8.280 nan 0.000 0.545 39 Y N -0.249 120.205 120.300 0.256 0.000 2.153 39 Y HA -0.092 4.457 4.550 -0.000 0.000 0.289 39 Y C -0.266 175.724 175.900 0.150 0.000 1.127 39 Y CA 1.172 59.381 58.100 0.180 0.000 1.131 39 Y CB -1.879 36.665 38.460 0.140 0.000 0.995 39 Y HN 0.075 nan 8.280 nan 0.000 0.505 40 P HA -0.107 nan 4.420 nan 0.000 0.222 40 P C 1.690 179.071 177.300 0.134 0.000 1.153 40 P CA 0.909 64.120 63.100 0.185 0.000 0.798 40 P CB 0.023 31.805 31.700 0.137 0.000 0.796 41 L N 0.029 121.327 121.223 0.124 0.000 2.017 41 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 41 L C 2.125 179.038 176.870 0.070 0.000 1.073 41 L CA 2.092 56.984 54.840 0.087 0.000 0.745 41 L CB -1.447 40.664 42.059 0.086 0.000 0.894 41 L HN -0.153 nan 8.230 nan 0.000 0.432 42 S N -1.160 114.571 115.700 0.052 0.000 2.399 42 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 42 S C 1.776 176.422 174.600 0.077 0.000 1.022 42 S CA 1.547 59.766 58.200 0.032 0.000 0.983 42 S CB -0.540 62.671 63.200 0.018 0.000 0.803 42 S HN 0.607 nan 8.310 nan 0.000 0.480 43 T N 2.842 117.465 114.554 0.115 0.000 2.737 43 T HA 0.074 4.424 4.350 -0.000 0.000 0.265 43 T C 1.751 176.502 174.700 0.085 0.000 1.038 43 T CA 0.849 63.010 62.100 0.102 0.000 1.144 43 T CB -0.373 68.587 68.868 0.154 0.000 0.866 43 T HN 0.250 nan 8.240 nan 0.000 0.434 44 L N 0.223 121.502 121.223 0.093 0.000 2.017 44 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 44 L C 2.699 179.655 176.870 0.145 0.000 1.073 44 L CA 1.445 56.350 54.840 0.109 0.000 0.745 44 L CB -0.531 41.580 42.059 0.086 0.000 0.894 44 L HN 0.328 nan 8.230 nan 0.000 0.432 45 M N -0.571 119.120 119.600 0.152 0.000 2.108 45 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 45 M C 2.253 178.668 176.300 0.191 0.000 1.066 45 M CA 1.781 57.224 55.300 0.239 0.000 1.107 45 M CB -0.385 32.351 32.600 0.228 0.000 1.356 45 M HN 0.202 nan 8.290 nan 0.000 0.406 46 L N -0.361 120.916 121.223 0.091 0.000 2.191 46 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 46 L C 2.502 179.405 176.870 0.056 0.000 1.103 46 L CA 0.767 55.631 54.840 0.040 0.000 0.769 46 L CB -0.703 41.359 42.059 0.005 0.000 0.908 46 L HN 0.300 nan 8.230 nan 0.000 0.438 47 A N -0.515 122.365 122.820 0.100 0.000 2.208 47 A HA 0.264 4.584 4.320 -0.000 0.000 0.209 47 A C 1.733 179.391 177.584 0.123 0.000 1.161 47 A CA 0.744 52.846 52.037 0.108 0.000 0.782 47 A CB -0.402 18.739 19.000 0.235 0.000 0.816 47 A HN 0.505 nan 8.150 nan 0.000 0.477 48 G N -0.895 108.009 108.800 0.173 0.000 2.137 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 48 G C 0.012 174.999 174.900 0.145 0.000 1.002 48 G CA 0.190 45.416 45.100 0.210 0.000 0.702 48 G HN 0.460 nan 8.290 nan 0.000 0.515 49 I N -0.021 120.640 120.570 0.151 0.000 2.325 49 I HA 0.388 4.557 4.170 -0.000 0.000 0.291 49 I C 1.442 177.592 176.117 0.056 0.000 1.019 49 I CA -0.483 60.880 61.300 0.105 0.000 1.302 49 I CB 1.235 39.320 38.000 0.142 0.000 1.401 49 I HN 0.095 nan 8.210 nan 0.000 0.485 50 R N 2.120 122.604 120.500 -0.027 0.000 2.419 50 R HA 0.113 4.453 4.340 -0.000 0.000 0.235 50 R C -0.336 175.955 176.300 -0.015 0.000 0.899 50 R CA -0.155 55.886 56.100 -0.099 0.000 1.048 50 R CB 0.424 30.527 30.300 -0.329 0.000 1.182 50 R HN 0.479 nan 8.270 nan 0.000 0.544 51 D N 1.078 121.509 120.400 0.051 0.000 2.392 51 D HA 0.336 4.976 4.640 -0.000 0.000 0.228 51 D C -0.921 175.531 176.300 0.253 0.000 1.074 51 D CA -0.201 53.880 54.000 0.134 0.000 0.838 51 D CB 0.647 41.521 40.800 0.123 0.000 1.067 51 D HN -0.001 nan 8.370 nan 0.000 0.511 52 I N 3.392 124.032 120.570 0.118 0.000 2.533 52 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 52 I C -0.885 175.020 176.117 -0.352 0.000 1.056 52 I CA -1.251 60.038 61.300 -0.020 0.000 1.057 52 I CB 2.270 40.248 38.000 -0.036 0.000 1.240 52 I HN 0.216 nan 8.210 nan 0.000 0.423 53 L N 7.796 128.636 121.223 -0.638 0.000 2.296 53 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 53 L C -0.971 175.597 176.870 -0.504 0.000 1.023 53 L CA 0.028 54.369 54.840 -0.832 0.000 0.812 53 L CB 1.121 42.368 42.059 -1.352 0.000 1.223 53 L HN 0.401 nan 8.230 nan 0.000 0.421 54 I N 6.399 126.663 120.570 -0.510 0.000 2.339 54 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 54 I C -0.487 175.507 176.117 -0.206 0.000 0.994 54 I CA -0.304 60.779 61.300 -0.362 0.000 1.191 54 I CB 1.302 39.053 38.000 -0.415 0.000 1.343 54 I HN 0.516 nan 8.210 nan 0.000 0.458 55 I N 5.438 125.906 120.570 -0.169 0.000 2.378 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 55 I C 0.085 176.171 176.117 -0.052 0.000 0.992 55 I CA -0.032 61.215 61.300 -0.088 0.000 1.154 55 I CB 1.865 39.800 38.000 -0.109 0.000 1.315 55 I HN 0.532 nan 8.210 nan 0.000 0.448 56 S N 2.971 118.692 115.700 0.035 0.000 2.819 56 S HA 0.572 5.042 4.470 -0.000 0.000 0.299 56 S C -0.326 174.337 174.600 0.104 0.000 1.192 56 S CA -0.452 57.806 58.200 0.096 0.000 0.847 56 S CB 1.670 65.025 63.200 0.257 0.000 1.224 56 S HN 0.720 nan 8.310 nan 0.000 0.537 57 T N 0.663 115.295 114.554 0.131 0.000 2.788 57 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 57 T C -2.105 172.644 174.700 0.082 0.000 1.007 57 T CA -1.034 61.120 62.100 0.091 0.000 1.005 57 T CB 0.090 69.011 68.868 0.089 0.000 1.012 57 T HN 0.331 nan 8.240 nan 0.000 0.530 58 P HA -0.086 nan 4.420 nan 0.000 0.216 58 P C 1.644 178.964 177.300 0.033 0.000 1.150 58 P CA 1.240 64.364 63.100 0.040 0.000 0.837 58 P CB 0.027 31.744 31.700 0.028 0.000 0.786 59 Q N -1.077 118.743 119.800 0.034 0.000 2.137 59 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 59 Q C 1.398 177.403 176.000 0.008 0.000 0.960 59 Q CA 0.999 56.811 55.803 0.014 0.000 0.847 59 Q CB -0.274 28.470 28.738 0.010 0.000 0.915 59 Q HN 0.309 nan 8.270 nan 0.000 0.448 60 D N -0.299 120.130 120.400 0.048 0.000 2.271 60 D HA -0.027 4.612 4.640 -0.000 0.000 0.206 60 D C 1.674 178.041 176.300 0.111 0.000 0.967 60 D CA 0.717 54.737 54.000 0.033 0.000 0.867 60 D CB 0.024 40.895 40.800 0.119 0.000 0.960 60 D HN 0.092 nan 8.370 nan 0.000 0.509 61 T N 1.874 116.538 114.554 0.183 0.000 2.624 61 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 61 T C -0.851 173.881 174.700 0.054 0.000 1.041 61 T CA 1.460 63.694 62.100 0.224 0.000 1.159 61 T CB -1.083 67.865 68.868 0.134 0.000 0.863 61 T HN 0.162 nan 8.240 nan 0.000 0.434 62 P HA -0.073 nan 4.420 nan 0.000 0.216 62 P C 1.592 178.813 177.300 -0.131 0.000 1.150 62 P CA 1.046 64.082 63.100 -0.107 0.000 0.843 62 P CB -0.009 31.646 31.700 -0.075 0.000 0.787 63 R N -1.384 119.023 120.500 -0.154 0.000 2.075 63 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 63 R C 2.308 178.465 176.300 -0.239 0.000 1.126 63 R CA 1.261 57.218 56.100 -0.238 0.000 0.963 63 R CB -1.521 28.559 30.300 -0.366 0.000 0.858 63 R HN 0.327 nan 8.270 nan 0.000 0.435 64 F N 1.621 121.565 119.950 -0.011 0.000 2.216 64 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 64 F C 2.628 178.408 175.800 -0.033 0.000 1.085 64 F CA 1.085 59.124 58.000 0.064 0.000 1.326 64 F CB -0.210 38.909 39.000 0.198 0.000 1.027 64 F HN 0.075 nan 8.300 nan 0.000 0.497 65 Q N -0.164 119.514 119.800 -0.203 0.000 2.167 65 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 65 Q C 2.247 178.131 176.000 -0.193 0.000 0.970 65 Q CA 1.322 56.800 55.803 -0.541 0.000 0.855 65 Q CB -0.260 28.040 28.738 -0.730 0.000 0.911 65 Q HN 0.520 nan 8.270 nan 0.000 0.438 66 Q N 0.544 120.267 119.800 -0.128 0.000 2.123 66 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 66 Q C 2.073 178.056 176.000 -0.028 0.000 0.966 66 Q CA 0.789 56.544 55.803 -0.079 0.000 0.845 66 Q CB 0.044 28.732 28.738 -0.083 0.000 0.907 66 Q HN 0.331 nan 8.270 nan 0.000 0.439 67 L N 0.078 121.315 121.223 0.023 0.000 2.056 67 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 67 L C 1.656 178.590 176.870 0.107 0.000 1.078 67 L CA 1.710 56.609 54.840 0.098 0.000 0.749 67 L CB -0.013 42.153 42.059 0.179 0.000 0.901 67 L HN 0.286 nan 8.230 nan 0.000 0.433 68 L N -1.743 119.550 121.223 0.117 0.000 2.642 68 L HA 0.453 4.793 4.340 -0.000 0.000 0.233 68 L C 1.399 178.230 176.870 -0.065 0.000 1.077 68 L CA 0.158 55.014 54.840 0.028 0.000 0.879 68 L CB -0.386 41.809 42.059 0.226 0.000 1.151 68 L HN 0.422 nan 8.230 nan 0.000 0.495 69 G N 2.095 110.905 108.800 0.018 0.000 2.552 69 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.265 69 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.265 69 G C 0.263 175.223 174.900 0.099 0.000 1.234 69 G CA 0.424 45.519 45.100 -0.009 0.000 0.944 69 G HN 0.459 nan 8.290 nan 0.000 0.568 70 D N 0.439 120.857 120.400 0.030 0.000 2.350 70 D HA 0.369 5.008 4.640 -0.000 0.000 0.213 70 D C 1.890 178.193 176.300 0.004 0.000 1.031 70 D CA 1.425 55.463 54.000 0.063 0.000 0.861 70 D CB -0.238 40.585 40.800 0.038 0.000 0.926 70 D HN 2.245 nan 8.370 nan 0.000 0.520 71 G N 0.375 109.129 108.800 -0.077 0.000 2.225 71 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.254 71 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.254 71 G C 1.338 176.209 174.900 -0.048 0.000 0.988 71 G CA 0.996 46.041 45.100 -0.091 0.000 0.625 71 G HN 0.663 nan 8.290 nan 0.000 0.527 72 S N 0.973 116.649 115.700 -0.040 0.000 2.383 72 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 72 S C 2.215 176.825 174.600 0.018 0.000 1.030 72 S CA 1.937 60.139 58.200 0.003 0.000 1.002 72 S CB -0.460 62.741 63.200 0.001 0.000 0.829 72 S HN 1.072 nan 8.310 nan 0.000 0.467 73 Q N -0.042 119.714 119.800 -0.075 0.000 2.248 73 Q HA -0.155 4.184 4.340 -0.000 0.000 0.208 73 Q C 0.662 176.763 176.000 0.168 0.000 0.984 73 Q CA 1.241 57.013 55.803 -0.052 0.000 0.875 73 Q CB -0.528 28.058 28.738 -0.253 0.000 0.910 73 Q HN 0.830 nan 8.270 nan 0.000 0.433 74 W N 0.068 121.419 121.300 0.086 0.000 2.818 74 W HA 0.504 5.164 4.660 -0.000 0.000 0.403 74 W C 0.709 177.329 176.519 0.168 0.000 0.991 74 W CA -0.383 57.035 57.345 0.122 0.000 1.925 74 W CB 0.031 29.549 29.460 0.097 0.000 1.166 74 W HN 0.386 nan 8.180 nan 0.000 0.605 75 G N 1.347 110.323 108.800 0.292 0.000 2.160 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 75 G C -0.042 174.892 174.900 0.057 0.000 1.008 75 G CA 0.318 45.526 45.100 0.180 0.000 0.724 75 G HN 0.195 nan 8.290 nan 0.000 0.514 76 L N -1.110 120.172 121.223 0.099 0.000 2.298 76 L HA 0.680 5.019 4.340 -0.000 0.000 0.268 76 L C 0.202 177.083 176.870 0.020 0.000 1.010 76 L CA -1.325 53.538 54.840 0.037 0.000 0.812 76 L CB 1.712 43.843 42.059 0.121 0.000 1.331 76 L HN 0.126 nan 8.230 nan 0.000 0.450 77 N N 0.862 119.569 118.700 0.011 0.000 2.491 77 N HA 0.487 5.227 4.740 -0.000 0.000 0.274 77 N C -1.553 173.958 175.510 0.001 0.000 1.023 77 N CA -0.333 52.727 53.050 0.018 0.000 0.902 77 N CB 0.803 39.309 38.487 0.031 0.000 1.267 77 N HN 0.451 nan 8.380 nan 0.000 0.503 78 L N 2.577 123.780 121.223 -0.033 0.000 2.334 78 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 78 L C 0.220 176.974 176.870 -0.193 0.000 1.036 78 L CA -0.806 53.937 54.840 -0.162 0.000 0.807 78 L CB 1.527 43.477 42.059 -0.182 0.000 1.231 78 L HN 0.563 nan 8.230 nan 0.000 0.438 79 Q N 1.625 121.186 119.800 -0.399 0.000 2.605 79 Q HA 0.560 4.899 4.340 -0.000 0.000 0.296 79 Q C -1.829 173.845 176.000 -0.544 0.000 1.056 79 Q CA -0.950 54.698 55.803 -0.258 0.000 0.778 79 Q CB 2.637 31.311 28.738 -0.108 0.000 1.497 79 Q HN 0.448 nan 8.270 nan 0.000 0.443 80 Y N -0.974 119.272 120.300 -0.090 0.000 2.534 80 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 80 Y C -0.304 175.556 175.900 -0.067 0.000 1.031 80 Y CA -0.785 57.267 58.100 -0.078 0.000 1.022 80 Y CB 2.635 41.082 38.460 -0.022 0.000 1.292 80 Y HN 0.386 nan 8.280 nan 0.000 0.459 81 K N 1.088 121.534 120.400 0.077 0.000 2.533 81 K HA 0.693 5.013 4.320 -0.000 0.000 0.272 81 K C -1.720 174.910 176.600 0.048 0.000 0.985 81 K CA -0.986 55.327 56.287 0.043 0.000 0.876 81 K CB 3.133 35.625 32.500 -0.013 0.000 1.452 81 K HN 0.397 nan 8.250 nan 0.000 0.439 82 V N 1.708 121.646 119.914 0.040 0.000 2.472 82 V HA 0.256 4.375 4.120 -0.000 0.000 0.290 82 V C -0.058 176.049 176.094 0.021 0.000 1.037 82 V CA -0.638 61.686 62.300 0.040 0.000 0.908 82 V CB 1.496 33.344 31.823 0.040 0.000 0.985 82 V HN 0.640 nan 8.190 nan 0.000 0.454 83 Q N 6.748 126.560 119.800 0.020 0.000 2.398 83 Q HA 0.298 4.638 4.340 -0.000 0.000 0.251 83 Q C -1.614 174.398 176.000 0.021 0.000 0.999 83 Q CA -1.798 54.012 55.803 0.011 0.000 0.874 83 Q CB 1.810 30.548 28.738 0.000 0.000 1.215 83 Q HN 0.502 nan 8.270 nan 0.000 0.470 84 P HA -0.154 nan 4.420 nan 0.000 0.217 84 P C -0.344 176.969 177.300 0.021 0.000 1.148 84 P CA 1.048 64.160 63.100 0.020 0.000 0.828 84 P CB 0.285 31.994 31.700 0.016 0.000 0.783 85 S N -2.669 113.042 115.700 0.018 0.000 2.556 85 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 85 S C -3.203 171.406 174.600 0.015 0.000 1.135 85 S CA -1.744 56.468 58.200 0.019 0.000 0.858 85 S CB 1.669 64.879 63.200 0.016 0.000 1.114 85 S HN -0.202 nan 8.310 nan 0.000 0.468 86 P HA 0.361 nan 4.420 nan 0.000 0.231 86 P C -0.645 176.660 177.300 0.007 0.000 1.811 86 P CA -0.107 63.000 63.100 0.012 0.000 1.051 86 P CB -0.281 31.427 31.700 0.014 0.000 1.951 87 D N 1.219 121.621 120.400 0.005 0.000 2.328 87 D HA 0.263 4.903 4.640 -0.000 0.000 0.226 87 D C 1.189 177.491 176.300 0.003 0.000 1.066 87 D CA 0.693 54.696 54.000 0.004 0.000 0.861 87 D CB 0.246 41.049 40.800 0.005 0.000 0.912 87 D HN 0.394 nan 8.370 nan 0.000 0.521 88 G N -0.386 108.415 108.800 0.001 0.000 2.317 88 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.445 88 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.445 88 G C 0.324 175.219 174.900 -0.008 0.000 1.486 88 G CA -0.859 44.242 45.100 0.003 0.000 0.991 88 G HN 0.084 nan 8.290 nan 0.000 0.660 89 L N 0.731 121.952 121.223 -0.003 0.000 2.201 89 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 89 L C 3.137 179.970 176.870 -0.063 0.000 1.105 89 L CA 1.800 56.623 54.840 -0.028 0.000 0.775 89 L CB -0.541 41.517 42.059 -0.002 0.000 0.913 89 L HN 0.814 nan 8.230 nan 0.000 0.440 90 A N -0.403 122.418 122.820 0.002 0.000 2.067 90 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 90 A C 2.247 179.857 177.584 0.044 0.000 1.158 90 A CA 1.198 53.285 52.037 0.083 0.000 0.661 90 A CB -0.437 18.612 19.000 0.082 0.000 0.801 90 A HN 0.463 nan 8.150 nan 0.000 0.452 91 Q N -0.627 119.163 119.800 -0.018 0.000 2.364 91 Q HA -0.071 4.269 4.340 -0.000 0.000 0.209 91 Q C 2.059 178.005 176.000 -0.090 0.000 0.977 91 Q CA 0.890 56.678 55.803 -0.025 0.000 0.885 91 Q CB -0.328 28.397 28.738 -0.022 0.000 0.941 91 Q HN 0.687 nan 8.270 nan 0.000 0.464 92 A N -0.083 122.603 122.820 -0.222 0.000 1.948 92 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 92 A C 1.526 178.862 177.584 -0.412 0.000 1.177 92 A CA 1.297 53.106 52.037 -0.380 0.000 0.636 92 A CB -0.748 17.899 19.000 -0.589 0.000 0.815 92 A HN 0.501 nan 8.150 nan 0.000 0.449 93 F N -0.527 119.415 119.950 -0.013 0.000 2.367 93 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 93 F C 2.040 177.843 175.800 0.006 0.000 1.094 93 F CA 0.641 58.639 58.000 -0.004 0.000 1.409 93 F CB -0.214 38.753 39.000 -0.054 0.000 1.064 93 F HN 0.116 nan 8.300 nan 0.000 0.528 94 I N 0.014 120.654 120.570 0.116 0.000 2.233 94 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 94 I C 2.231 178.378 176.117 0.050 0.000 1.093 94 I CA 1.375 62.719 61.300 0.074 0.000 1.380 94 I CB -0.462 37.566 38.000 0.047 0.000 1.067 94 I HN 0.057 nan 8.210 nan 0.000 0.413 95 I N 0.884 121.464 120.570 0.017 0.000 2.264 95 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 95 I C 2.171 178.307 176.117 0.031 0.000 1.111 95 I CA 1.632 62.938 61.300 0.009 0.000 1.382 95 I CB -0.596 37.389 38.000 -0.025 0.000 1.060 95 I HN 0.272 nan 8.210 nan 0.000 0.418 96 G N -0.241 108.587 108.800 0.046 0.000 3.284 96 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.236 96 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.236 96 G C 1.249 176.276 174.900 0.211 0.000 1.158 96 G CA -0.133 45.045 45.100 0.131 0.000 0.774 96 G HN 0.421 nan 8.290 nan 0.000 0.545 97 E N 0.970 121.258 120.200 0.147 0.000 2.097 97 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 97 E C 1.845 178.511 176.600 0.110 0.000 1.000 97 E CA 1.321 57.797 56.400 0.127 0.000 0.804 97 E CB 0.048 29.800 29.700 0.087 0.000 0.740 97 E HN 0.413 nan 8.360 nan 0.000 0.454 98 E N 0.124 120.392 120.200 0.113 0.000 2.107 98 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 98 E C 1.953 178.628 176.600 0.125 0.000 0.982 98 E CA 0.699 57.157 56.400 0.096 0.000 0.809 98 E CB -0.521 29.229 29.700 0.085 0.000 0.756 98 E HN 0.376 nan 8.360 nan 0.000 0.459 99 F N 1.950 121.914 119.950 0.024 0.000 2.095 99 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 99 F C 2.151 177.970 175.800 0.032 0.000 1.104 99 F CA 1.232 59.244 58.000 0.021 0.000 1.232 99 F CB -0.272 38.734 39.000 0.011 0.000 0.987 99 F HN -0.139 nan 8.300 nan 0.000 0.475 100 I N 0.052 120.584 120.570 -0.063 0.000 2.252 100 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 100 I C 2.115 178.145 176.117 -0.145 0.000 1.102 100 I CA 0.920 62.115 61.300 -0.175 0.000 1.385 100 I CB -1.261 36.783 38.000 0.073 0.000 1.064 100 I HN 0.482 nan 8.210 nan 0.000 0.414 101 G N 0.755 109.518 108.800 -0.062 0.000 2.591 101 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.298 101 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.298 101 G C 0.819 175.702 174.900 -0.028 0.000 1.195 101 G CA 0.121 45.195 45.100 -0.044 0.000 0.989 101 G HN 0.525 nan 8.290 nan 0.000 0.551 102 G N 0.191 108.971 108.800 -0.033 0.000 3.502 102 G HA2 0.469 4.429 3.960 -0.000 0.000 0.267 102 G HA3 0.469 4.429 3.960 -0.000 0.000 0.267 102 G C 0.037 174.926 174.900 -0.018 0.000 1.090 102 G CA 0.865 45.953 45.100 -0.019 0.000 0.795 102 G HN 0.604 nan 8.290 nan 0.000 0.535 103 D N 0.776 121.156 120.400 -0.033 0.000 2.332 103 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 103 D C -0.414 175.893 176.300 0.013 0.000 1.050 103 D CA -0.330 53.654 54.000 -0.026 0.000 0.970 103 D CB 1.424 42.181 40.800 -0.072 0.000 1.141 103 D HN -0.052 nan 8.370 nan 0.000 0.485 104 D N -0.118 120.305 120.400 0.038 0.000 2.361 104 D HA 0.210 4.849 4.640 -0.000 0.000 0.239 104 D C -0.194 176.175 176.300 0.115 0.000 1.200 104 D CA 0.159 54.213 54.000 0.089 0.000 0.915 104 D CB 0.843 41.701 40.800 0.098 0.000 1.170 104 D HN 0.142 nan 8.370 nan 0.000 0.444 105 C N 0.463 119.879 119.300 0.193 0.000 3.082 105 C HA 0.729 5.189 4.460 -0.000 0.000 0.324 105 C C -0.819 174.336 174.990 0.276 0.000 1.210 105 C CA -0.383 58.779 59.018 0.239 0.000 1.366 105 C CB 0.772 28.703 27.740 0.317 0.000 1.756 105 C HN 0.669 nan 8.230 nan 0.000 0.485 106 A N 3.278 126.203 122.820 0.176 0.000 2.306 106 A HA 0.856 5.176 4.320 -0.000 0.000 0.330 106 A C -1.180 176.462 177.584 0.096 0.000 1.146 106 A CA -0.455 51.544 52.037 -0.064 0.000 0.827 106 A CB 1.102 19.874 19.000 -0.380 0.000 1.178 106 A HN 1.309 nan 8.150 nan 0.000 0.490 107 L N 1.999 123.288 121.223 0.110 0.000 2.385 107 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 107 L C -1.137 175.812 176.870 0.132 0.000 0.990 107 L CA -0.513 54.444 54.840 0.194 0.000 0.821 107 L CB 1.846 44.139 42.059 0.391 0.000 1.279 107 L HN 0.634 nan 8.230 nan 0.000 0.412 108 V N 6.017 125.971 119.914 0.066 0.000 2.656 108 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 108 V C -0.487 175.661 176.094 0.088 0.000 1.051 108 V CA -0.693 61.644 62.300 0.061 0.000 0.893 108 V CB 2.103 33.940 31.823 0.024 0.000 0.999 108 V HN 0.779 nan 8.190 nan 0.000 0.426 109 L N 5.101 126.396 121.223 0.121 0.000 2.418 109 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 109 L C 1.768 178.681 176.870 0.072 0.000 1.143 109 L CA 0.366 55.272 54.840 0.111 0.000 0.809 109 L CB 0.971 43.126 42.059 0.160 0.000 1.124 109 L HN 0.808 nan 8.230 nan 0.000 0.456 110 G N 0.349 109.175 108.800 0.042 0.000 2.598 110 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 110 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 110 G C 0.700 175.641 174.900 0.070 0.000 1.131 110 G CA 0.484 45.602 45.100 0.031 0.000 0.785 110 G HN 0.854 nan 8.290 nan 0.000 0.539 111 D N -0.624 119.815 120.400 0.065 0.000 2.368 111 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 111 D C 0.273 176.582 176.300 0.015 0.000 1.112 111 D CA -0.771 53.256 54.000 0.045 0.000 0.834 111 D CB -0.441 40.377 40.800 0.029 0.000 0.953 111 D HN 0.080 nan 8.370 nan 0.000 0.505 112 N N 0.527 119.243 118.700 0.027 0.000 2.422 112 N HA 0.308 5.048 4.740 -0.000 0.000 0.264 112 N C -0.950 174.443 175.510 -0.195 0.000 1.063 112 N CA -0.289 52.719 53.050 -0.069 0.000 0.959 112 N CB 0.616 39.068 38.487 -0.058 0.000 1.087 112 N HN 0.088 nan 8.380 nan 0.000 0.483 113 I N 3.999 124.376 120.570 -0.322 0.000 2.410 113 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 113 I C -0.874 175.039 176.117 -0.340 0.000 1.009 113 I CA -0.646 60.513 61.300 -0.235 0.000 1.111 113 I CB 0.766 38.605 38.000 -0.267 0.000 1.262 113 I HN 0.330 nan 8.210 nan 0.000 0.443 114 F N 5.708 125.740 119.950 0.137 0.000 2.538 114 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 114 F C -0.453 175.497 175.800 0.250 0.000 1.066 114 F CA -0.880 57.185 58.000 0.108 0.000 0.946 114 F CB 1.859 40.821 39.000 -0.063 0.000 1.199 114 F HN 0.342 nan 8.300 nan 0.000 0.473 115 Y N 0.564 121.074 120.300 0.349 0.000 2.519 115 Y HA 0.728 5.277 4.550 -0.000 0.000 0.336 115 Y C -0.675 175.464 175.900 0.398 0.000 1.089 115 Y CA -0.668 57.634 58.100 0.336 0.000 1.025 115 Y CB 2.038 40.701 38.460 0.338 0.000 1.318 115 Y HN 0.860 nan 8.280 nan 0.000 0.452 116 G N 2.528 111.033 108.800 -0.492 0.000 2.315 116 G HA2 0.187 4.146 3.960 -0.000 0.000 0.294 116 G HA3 0.187 4.146 3.960 -0.000 0.000 0.294 116 G C -2.237 172.474 174.900 -0.315 0.000 1.300 116 G CA -1.106 43.664 45.100 -0.551 0.000 0.843 116 G HN 1.005 nan 8.290 nan 0.000 0.527 117 H N 0.433 119.303 119.070 -0.334 0.000 2.722 117 H HA 0.485 5.040 4.556 -0.000 0.000 0.328 117 H C 0.534 175.835 175.328 -0.045 0.000 1.067 117 H CA 1.503 57.441 56.048 -0.183 0.000 1.447 117 H CB 0.804 30.460 29.762 -0.178 0.000 1.469 117 H HN 0.564 nan 8.280 nan 0.000 0.544 118 D N 3.093 123.070 120.400 -0.705 0.000 3.068 118 D HA -0.222 4.418 4.640 -0.000 0.000 0.218 118 D C 1.270 177.507 176.300 -0.105 0.000 1.145 118 D CA 0.727 54.474 54.000 -0.421 0.000 0.896 118 D CB -0.936 39.622 40.800 -0.404 0.000 1.105 118 D HN 0.507 nan 8.370 nan 0.000 0.423 119 L N 0.745 121.938 121.223 -0.050 0.000 1.997 119 L HA -0.117 4.222 4.340 -0.000 0.000 0.216 119 L C -0.656 176.117 176.870 -0.162 0.000 1.074 119 L CA 2.682 57.459 54.840 -0.104 0.000 0.763 119 L CB -1.157 40.844 42.059 -0.096 0.000 0.890 119 L HN 0.116 nan 8.230 nan 0.000 0.434 120 P HA -0.226 nan 4.420 nan 0.000 0.216 120 P C 1.477 178.708 177.300 -0.114 0.000 1.153 120 P CA 1.668 64.702 63.100 -0.111 0.000 0.858 120 P CB -0.050 31.598 31.700 -0.086 0.000 0.789 121 K N -0.456 119.880 120.400 -0.105 0.000 2.211 121 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 121 K C 1.927 178.480 176.600 -0.080 0.000 1.050 121 K CA 0.658 56.895 56.287 -0.085 0.000 0.945 121 K CB -0.712 31.745 32.500 -0.071 0.000 0.732 121 K HN -0.046 nan 8.250 nan 0.000 0.451 122 L N 0.804 121.970 121.223 -0.094 0.000 2.131 122 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 122 L C 1.854 178.679 176.870 -0.075 0.000 1.092 122 L CA 1.634 56.415 54.840 -0.099 0.000 0.759 122 L CB -0.084 41.821 42.059 -0.257 0.000 0.903 122 L HN 0.269 nan 8.230 nan 0.000 0.435 123 M N -1.553 117.954 119.600 -0.154 0.000 2.510 123 M HA -0.038 4.441 4.480 -0.000 0.000 0.256 123 M C 1.940 178.091 176.300 -0.249 0.000 1.132 123 M CA 0.538 55.729 55.300 -0.182 0.000 1.105 123 M CB -0.120 32.342 32.600 -0.230 0.000 1.375 123 M HN 0.319 nan 8.290 nan 0.000 0.477 124 E N 1.532 121.630 120.200 -0.170 0.000 2.038 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 124 E C 1.965 178.459 176.600 -0.177 0.000 1.000 124 E CA 1.673 57.978 56.400 -0.159 0.000 0.803 124 E CB 0.074 29.712 29.700 -0.103 0.000 0.750 124 E HN 0.469 nan 8.360 nan 0.000 0.448 125 A N 1.139 123.867 122.820 -0.152 0.000 1.940 125 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 125 A C 2.360 179.814 177.584 -0.217 0.000 1.176 125 A CA 2.046 53.992 52.037 -0.152 0.000 0.631 125 A CB -0.705 18.220 19.000 -0.124 0.000 0.814 125 A HN 0.439 nan 8.150 nan 0.000 0.446 126 A N -0.798 121.830 122.820 -0.320 0.000 1.898 126 A HA 0.055 4.374 4.320 -0.000 0.000 0.216 126 A C 2.186 179.460 177.584 -0.516 0.000 1.181 126 A CA 1.566 53.332 52.037 -0.452 0.000 0.620 126 A CB -0.845 17.768 19.000 -0.646 0.000 0.819 126 A HN 0.379 nan 8.150 nan 0.000 0.442 127 V N 1.124 120.681 119.914 -0.595 0.000 2.490 127 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 127 V C 1.516 177.513 176.094 -0.162 0.000 1.061 127 V CA 1.970 64.044 62.300 -0.376 0.000 1.064 127 V CB -0.719 30.938 31.823 -0.277 0.000 0.670 127 V HN 0.566 nan 8.190 nan 0.000 0.461 128 N N -0.442 118.166 118.700 -0.152 0.000 2.280 128 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 128 N C 0.632 176.098 175.510 -0.075 0.000 1.109 128 N CA 0.065 53.063 53.050 -0.088 0.000 0.855 128 N CB 0.163 38.602 38.487 -0.079 0.000 0.974 128 N HN 0.472 nan 8.380 nan 0.000 0.482 129 K N 1.299 121.643 120.400 -0.095 0.000 2.401 129 K HA -0.061 4.258 4.320 -0.000 0.000 0.278 129 K C 1.133 177.713 176.600 -0.034 0.000 1.018 129 K CA 0.096 56.340 56.287 -0.070 0.000 0.981 129 K CB 0.959 33.404 32.500 -0.091 0.000 0.933 129 K HN -0.115 nan 8.250 nan 0.000 0.477 130 E N 2.080 122.268 120.200 -0.021 0.000 2.060 130 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 130 E C -0.300 176.309 176.600 0.015 0.000 0.974 130 E CA 0.789 57.187 56.400 -0.003 0.000 0.808 130 E CB 0.283 29.981 29.700 -0.005 0.000 0.768 130 E HN 0.348 nan 8.360 nan 0.000 0.453 131 S N -0.855 114.856 115.700 0.017 0.000 2.538 131 S HA 0.704 5.173 4.470 -0.000 0.000 0.288 131 S C -0.181 174.452 174.600 0.055 0.000 1.108 131 S CA -0.017 58.212 58.200 0.048 0.000 0.971 131 S CB 0.977 64.202 63.200 0.042 0.000 1.041 131 S HN 0.695 nan 8.310 nan 0.000 0.483 132 G N 2.395 111.269 108.800 0.122 0.000 2.384 132 G HA2 0.467 4.427 3.960 -0.000 0.000 0.204 132 G HA3 0.467 4.427 3.960 -0.000 0.000 0.204 132 G C -0.497 174.279 174.900 -0.205 0.000 1.237 132 G CA -0.146 45.014 45.100 0.101 0.000 1.060 132 G HN 1.810 nan 8.290 nan 0.000 0.514 133 A N -1.714 120.856 122.820 -0.416 0.000 2.556 133 A HA 0.986 5.306 4.320 -0.000 0.000 0.294 133 A C -0.371 176.991 177.584 -0.371 0.000 1.091 133 A CA 0.563 52.243 52.037 -0.595 0.000 0.704 133 A CB 1.875 20.167 19.000 -1.179 0.000 1.300 133 A HN 1.748 nan 8.150 nan 0.000 0.406 134 T N 0.684 115.027 114.554 -0.352 0.000 2.916 134 T HA 0.657 5.007 4.350 -0.000 0.000 0.298 134 T C -0.381 174.098 174.700 -0.368 0.000 1.031 134 T CA -0.160 61.736 62.100 -0.341 0.000 0.993 134 T CB 1.324 69.981 68.868 -0.352 0.000 1.045 134 T HN 1.734 nan 8.240 nan 0.000 0.454 135 V N -0.278 119.373 119.914 -0.439 0.000 3.155 135 V HA 0.932 5.052 4.120 -0.000 0.000 0.313 135 V C -1.696 173.965 176.094 -0.722 0.000 1.162 135 V CA -1.229 60.846 62.300 -0.375 0.000 1.048 135 V CB 1.784 33.577 31.823 -0.049 0.000 1.092 135 V HN 0.726 nan 8.190 nan 0.000 0.447 136 F N 0.544 120.402 119.950 -0.153 0.000 2.540 136 F HA 0.894 5.421 4.527 -0.000 0.000 0.317 136 F C 0.477 176.223 175.800 -0.091 0.000 1.104 136 F CA -0.256 57.651 58.000 -0.154 0.000 0.913 136 F CB 2.031 40.854 39.000 -0.296 0.000 1.170 136 F HN 0.915 nan 8.300 nan 0.000 0.450 137 A N 2.722 125.644 122.820 0.170 0.000 2.325 137 A HA 0.782 5.101 4.320 -0.000 0.000 0.333 137 A C -2.128 175.699 177.584 0.405 0.000 1.155 137 A CA -0.625 51.573 52.037 0.269 0.000 0.814 137 A CB 1.022 20.221 19.000 0.332 0.000 1.206 137 A HN 0.754 nan 8.150 nan 0.000 0.482 138 Y N 1.432 121.913 120.300 0.303 0.000 2.399 138 Y HA 0.288 4.838 4.550 -0.000 0.000 0.327 138 Y C -0.376 175.714 175.900 0.316 0.000 1.111 138 Y CA -0.609 57.684 58.100 0.322 0.000 1.047 138 Y CB 1.256 39.845 38.460 0.215 0.000 1.259 138 Y HN 0.850 nan 8.280 nan 0.000 0.434 139 H N 5.941 124.889 119.070 -0.203 0.000 2.899 139 H HA 0.491 5.047 4.556 -0.000 0.000 0.303 139 H C -0.738 174.444 175.328 -0.244 0.000 1.042 139 H CA 0.849 56.649 56.048 -0.413 0.000 1.479 139 H CB 0.480 29.956 29.762 -0.476 0.000 1.493 139 H HN 0.616 nan 8.280 nan 0.000 0.534 140 V N 2.801 122.595 119.914 -0.200 0.000 3.074 140 V HA 0.270 4.390 4.120 -0.000 0.000 0.314 140 V C 0.612 176.660 176.094 -0.078 0.000 1.117 140 V CA -0.768 61.532 62.300 0.001 0.000 1.014 140 V CB 1.929 33.809 31.823 0.095 0.000 1.057 140 V HN 0.811 nan 8.190 nan 0.000 0.438 141 N N 0.550 119.267 118.700 0.028 0.000 2.446 141 N HA 0.013 4.752 4.740 -0.000 0.000 0.179 141 N C -0.015 175.507 175.510 0.020 0.000 1.054 141 N CA 0.829 53.890 53.050 0.019 0.000 0.905 141 N CB -0.350 38.163 38.487 0.043 0.000 0.973 141 N HN 0.914 nan 8.380 nan 0.000 0.448 142 D N -1.179 119.261 120.400 0.067 0.000 2.513 142 D HA 0.183 4.823 4.640 -0.000 0.000 0.295 142 D C -2.166 174.232 176.300 0.164 0.000 1.202 142 D CA -1.864 52.184 54.000 0.081 0.000 0.849 142 D CB 1.257 42.093 40.800 0.059 0.000 1.116 142 D HN 0.040 nan 8.370 nan 0.000 0.502 143 P HA -0.179 nan 4.420 nan 0.000 0.222 143 P C 1.248 178.646 177.300 0.163 0.000 1.147 143 P CA 1.022 64.240 63.100 0.197 0.000 0.790 143 P CB 0.334 32.079 31.700 0.076 0.000 0.780 144 E N 1.243 121.484 120.200 0.068 0.000 2.401 144 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 144 E C 1.384 177.952 176.600 -0.052 0.000 1.023 144 E CA 0.825 57.236 56.400 0.018 0.000 0.859 144 E CB -0.683 29.016 29.700 -0.002 0.000 0.780 144 E HN 0.308 nan 8.360 nan 0.000 0.523 145 R N -0.656 119.748 120.500 -0.161 0.000 2.317 145 R HA 0.186 4.526 4.340 -0.000 0.000 0.208 145 R C -0.172 175.757 176.300 -0.619 0.000 0.914 145 R CA 0.189 56.021 56.100 -0.446 0.000 1.060 145 R CB 0.156 30.042 30.300 -0.689 0.000 1.015 145 R HN 0.111 nan 8.270 nan 0.000 0.498 146 Y N -1.469 118.882 120.300 0.086 0.000 2.665 146 Y HA 0.479 5.028 4.550 -0.000 0.000 0.336 146 Y C 0.864 176.844 175.900 0.133 0.000 1.085 146 Y CA -1.696 56.491 58.100 0.144 0.000 1.096 146 Y CB 0.673 39.264 38.460 0.217 0.000 1.301 146 Y HN -0.115 nan 8.280 nan 0.000 0.493 147 G N 0.526 109.541 108.800 0.359 0.000 2.406 147 G HA2 0.467 4.427 3.960 -0.000 0.000 0.251 147 G HA3 0.467 4.427 3.960 -0.000 0.000 0.251 147 G C -1.295 173.748 174.900 0.240 0.000 1.271 147 G CA -0.233 45.014 45.100 0.245 0.000 0.859 147 G HN 0.357 nan 8.290 nan 0.000 0.540 148 V N 2.636 122.647 119.914 0.163 0.000 2.540 148 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 148 V C -0.035 176.096 176.094 0.062 0.000 1.035 148 V CA -0.983 61.400 62.300 0.138 0.000 0.873 148 V CB 1.460 33.357 31.823 0.124 0.000 0.992 148 V HN 0.610 nan 8.190 nan 0.000 0.428 149 V N 4.093 124.025 119.914 0.029 0.000 2.435 149 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 149 V C -0.215 175.716 176.094 -0.273 0.000 1.030 149 V CA -0.122 62.078 62.300 -0.166 0.000 0.881 149 V CB 1.634 33.290 31.823 -0.278 0.000 0.983 149 V HN 1.068 nan 8.190 nan 0.000 0.445 150 E N 5.048 125.051 120.200 -0.328 0.000 2.195 150 E HA 0.531 4.881 4.350 -0.000 0.000 0.271 150 E C -1.755 174.595 176.600 -0.418 0.000 0.923 150 E CA -0.580 55.687 56.400 -0.222 0.000 0.790 150 E CB 1.510 31.171 29.700 -0.065 0.000 1.155 150 E HN 0.616 nan 8.360 nan 0.000 0.402 151 F N 1.957 121.925 119.950 0.029 0.000 2.538 151 F HA 0.242 4.769 4.527 -0.000 0.000 0.325 151 F C 0.412 176.218 175.800 0.011 0.000 1.066 151 F CA -0.851 57.145 58.000 -0.006 0.000 0.946 151 F CB 1.203 40.171 39.000 -0.054 0.000 1.199 151 F HN 0.463 nan 8.300 nan 0.000 0.473 152 D N 0.621 121.138 120.400 0.195 0.000 2.451 152 D HA 0.168 4.808 4.640 -0.000 0.000 0.259 152 D C 0.644 177.006 176.300 0.103 0.000 1.201 152 D CA -0.519 53.551 54.000 0.117 0.000 1.028 152 D CB 0.628 41.474 40.800 0.075 0.000 1.095 152 D HN 0.316 nan 8.370 nan 0.000 0.539 153 K N -0.301 120.139 120.400 0.067 0.000 2.211 153 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 153 K C 0.733 177.350 176.600 0.027 0.000 1.047 153 K CA 0.736 57.051 56.287 0.046 0.000 0.935 153 K CB -0.361 32.160 32.500 0.036 0.000 0.728 153 K HN 0.423 nan 8.250 nan 0.000 0.452 154 N N 0.119 118.837 118.700 0.030 0.000 2.322 154 N HA 0.009 4.749 4.740 -0.000 0.000 0.194 154 N C 0.868 176.377 175.510 -0.000 0.000 1.126 154 N CA 0.802 53.859 53.050 0.011 0.000 0.845 154 N CB 0.923 39.419 38.487 0.014 0.000 0.976 154 N HN 0.398 nan 8.380 nan 0.000 0.475 155 G N 0.515 109.322 108.800 0.011 0.000 2.143 155 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 155 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 155 G C 0.120 175.074 174.900 0.089 0.000 0.981 155 G CA 0.336 45.408 45.100 -0.046 0.000 0.665 155 G HN 0.301 nan 8.290 nan 0.000 0.528 156 T N 1.353 115.989 114.554 0.138 0.000 2.832 156 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 156 T C 0.794 175.627 174.700 0.222 0.000 0.968 156 T CA 0.500 62.690 62.100 0.149 0.000 1.107 156 T CB 1.475 70.388 68.868 0.074 0.000 0.916 156 T HN 1.302 nan 8.240 nan 0.000 0.517 157 A N 3.092 126.018 122.820 0.177 0.000 2.450 157 A HA 0.472 4.791 4.320 -0.000 0.000 0.255 157 A C 1.154 178.705 177.584 -0.055 0.000 1.096 157 A CA -0.358 51.637 52.037 -0.069 0.000 0.778 157 A CB -0.403 18.527 19.000 -0.117 0.000 1.031 157 A HN 0.995 nan 8.150 nan 0.000 0.494 158 I N -0.032 120.478 120.570 -0.099 0.000 4.624 158 I HA 0.304 4.474 4.170 -0.000 0.000 0.327 158 I C 0.479 176.565 176.117 -0.052 0.000 1.295 158 I CA 0.453 61.726 61.300 -0.045 0.000 1.267 158 I CB 0.246 38.240 38.000 -0.010 0.000 1.249 158 I HN 0.564 nan 8.210 nan 0.000 0.440 159 S N 0.805 116.451 115.700 -0.089 0.000 2.588 159 S HA 0.760 5.230 4.470 -0.000 0.000 0.269 159 S C -1.688 172.870 174.600 -0.070 0.000 1.157 159 S CA -0.633 57.533 58.200 -0.056 0.000 0.824 159 S CB 2.660 65.842 63.200 -0.029 0.000 1.126 159 S HN 0.152 nan 8.310 nan 0.000 0.464 160 L N 1.222 122.429 121.223 -0.026 0.000 2.436 160 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 160 L C -1.183 175.700 176.870 0.022 0.000 0.974 160 L CA -0.132 54.706 54.840 -0.003 0.000 0.826 160 L CB 1.788 43.857 42.059 0.017 0.000 1.291 160 L HN 0.995 nan 8.230 nan 0.000 0.406 161 E N 2.150 122.373 120.200 0.039 0.000 2.292 161 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 161 E C -1.477 175.163 176.600 0.067 0.000 0.881 161 E CA -0.852 55.575 56.400 0.044 0.000 0.754 161 E CB 2.703 32.424 29.700 0.036 0.000 1.201 161 E HN 0.395 nan 8.360 nan 0.000 0.425 162 E N 2.518 122.755 120.200 0.062 0.000 2.194 162 E HA 0.102 4.452 4.350 -0.000 0.000 0.284 162 E C -1.007 175.626 176.600 0.054 0.000 1.035 162 E CA -0.239 56.205 56.400 0.073 0.000 0.836 162 E CB 0.339 30.078 29.700 0.064 0.000 1.070 162 E HN 0.393 nan 8.360 nan 0.000 0.401 163 K N 3.697 124.133 120.400 0.061 0.000 3.451 163 K HA -0.145 4.175 4.320 -0.000 0.000 0.273 163 K C -2.207 174.407 176.600 0.022 0.000 0.944 163 K CA 0.609 56.913 56.287 0.027 0.000 0.734 163 K CB -1.319 31.179 32.500 -0.004 0.000 1.437 163 K HN 0.561 nan 8.250 nan 0.000 0.454 164 P HA -0.067 nan 4.420 nan 0.000 0.271 164 P C 0.525 177.835 177.300 0.017 0.000 1.216 164 P CA -0.393 62.723 63.100 0.027 0.000 0.776 164 P CB 0.905 32.625 31.700 0.035 0.000 0.881 165 L N 2.194 123.424 121.223 0.012 0.000 2.141 165 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 165 L C 1.058 177.934 176.870 0.011 0.000 1.094 165 L CA 1.789 56.633 54.840 0.007 0.000 0.763 165 L CB -0.888 41.174 42.059 0.005 0.000 0.908 165 L HN 0.469 nan 8.230 nan 0.000 0.437 166 E N 0.151 120.360 120.200 0.015 0.000 2.683 166 E HA 0.246 4.595 4.350 -0.000 0.000 0.224 166 E C -2.244 174.371 176.600 0.024 0.000 1.046 166 E CA -1.959 54.452 56.400 0.018 0.000 0.811 166 E CB 0.810 30.520 29.700 0.017 0.000 1.296 166 E HN 0.159 nan 8.360 nan 0.000 0.421 167 P HA 0.005 nan 4.420 nan 0.000 0.268 167 P C 0.122 177.446 177.300 0.039 0.000 1.205 167 P CA 0.050 63.172 63.100 0.038 0.000 0.771 167 P CB 0.810 32.534 31.700 0.041 0.000 0.858 168 K N 0.458 120.885 120.400 0.045 0.000 2.426 168 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 168 K C 0.712 177.359 176.600 0.078 0.000 1.028 168 K CA 0.368 56.685 56.287 0.051 0.000 1.047 168 K CB 0.135 32.658 32.500 0.039 0.000 0.821 168 K HN 0.639 nan 8.250 nan 0.000 0.513 169 S N -1.361 114.390 115.700 0.086 0.000 2.727 169 S HA 0.272 4.741 4.470 -0.000 0.000 0.278 169 S C -0.547 174.068 174.600 0.025 0.000 1.186 169 S CA -1.049 57.226 58.200 0.125 0.000 0.836 169 S CB 0.763 64.137 63.200 0.290 0.000 1.186 169 S HN -0.067 nan 8.310 nan 0.000 0.499 170 N N -0.121 118.506 118.700 -0.122 0.000 2.251 170 N HA 0.231 4.971 4.740 -0.000 0.000 0.217 170 N C -1.382 173.819 175.510 -0.515 0.000 1.124 170 N CA 0.155 52.965 53.050 -0.402 0.000 0.843 170 N CB -0.091 37.907 38.487 -0.815 0.000 1.024 170 N HN 0.535 nan 8.380 nan 0.000 0.501 171 Y N 0.977 121.298 120.300 0.035 0.000 2.383 171 Y HA 0.450 5.000 4.550 -0.000 0.000 0.344 171 Y C 0.646 176.628 175.900 0.135 0.000 0.986 171 Y CA -0.863 57.314 58.100 0.129 0.000 1.175 171 Y CB 0.949 39.584 38.460 0.292 0.000 1.152 171 Y HN -0.062 nan 8.280 nan 0.000 0.511 172 A N 3.182 126.158 122.820 0.261 0.000 2.304 172 A HA 0.627 4.947 4.320 -0.000 0.000 0.301 172 A C -0.685 177.020 177.584 0.201 0.000 1.132 172 A CA -0.675 51.504 52.037 0.236 0.000 0.819 172 A CB 0.505 19.574 19.000 0.115 0.000 1.094 172 A HN 0.546 nan 8.150 nan 0.000 0.492 173 V N 3.215 123.240 119.914 0.185 0.000 2.385 173 V HA 0.296 4.416 4.120 -0.000 0.000 0.269 173 V C 1.204 177.300 176.094 0.002 0.000 1.043 173 V CA 0.155 62.525 62.300 0.116 0.000 0.906 173 V CB 0.485 32.419 31.823 0.186 0.000 0.995 173 V HN 1.146 nan 8.190 nan 0.000 0.467 174 T N 2.246 116.628 114.554 -0.287 0.000 2.689 174 T HA 0.244 4.594 4.350 -0.000 0.000 0.308 174 T C 1.132 175.620 174.700 -0.354 0.000 1.021 174 T CA 0.172 61.877 62.100 -0.658 0.000 0.973 174 T CB 0.881 69.201 68.868 -0.913 0.000 1.113 174 T HN 0.770 nan 8.240 nan 0.000 0.522 175 G N -0.149 108.503 108.800 -0.247 0.000 3.591 175 G HA2 0.445 4.404 3.960 -0.000 0.000 0.282 175 G HA3 0.445 4.404 3.960 -0.000 0.000 0.282 175 G C -0.476 174.220 174.900 -0.341 0.000 1.238 175 G CA -0.312 44.698 45.100 -0.150 0.000 0.993 175 G HN 0.628 nan 8.290 nan 0.000 0.542 176 L N 0.413 121.263 121.223 -0.622 0.000 2.381 176 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 176 L C -1.771 174.720 176.870 -0.632 0.000 0.988 176 L CA -1.804 52.766 54.840 -0.451 0.000 0.824 176 L CB 1.320 43.191 42.059 -0.312 0.000 1.263 176 L HN 0.145 nan 8.230 nan 0.000 0.410 177 Y N 4.369 124.573 120.300 -0.160 0.000 2.492 177 Y HA 0.641 5.191 4.550 -0.000 0.000 0.346 177 Y C -1.066 174.465 175.900 -0.615 0.000 0.997 177 Y CA -0.653 57.270 58.100 -0.294 0.000 1.025 177 Y CB 1.960 40.311 38.460 -0.182 0.000 1.263 177 Y HN 0.386 nan 8.280 nan 0.000 0.454 178 F N 2.337 122.071 119.950 -0.360 0.000 2.493 178 F HA 0.575 5.101 4.527 -0.000 0.000 0.329 178 F C -0.918 174.534 175.800 -0.580 0.000 1.126 178 F CA -1.160 56.671 58.000 -0.282 0.000 0.937 178 F CB 1.145 40.057 39.000 -0.148 0.000 1.146 178 F HN 0.371 nan 8.300 nan 0.000 0.442 179 Y N 1.061 121.419 120.300 0.097 0.000 2.562 179 Y HA 0.360 4.910 4.550 -0.000 0.000 0.343 179 Y C 0.048 175.961 175.900 0.023 0.000 1.025 179 Y CA -1.282 56.791 58.100 -0.045 0.000 1.082 179 Y CB 1.339 39.738 38.460 -0.102 0.000 1.264 179 Y HN 0.576 nan 8.280 nan 0.000 0.478 180 D N -0.766 119.756 120.400 0.202 0.000 2.440 180 D HA -0.038 4.602 4.640 -0.000 0.000 0.269 180 D C 0.513 176.902 176.300 0.149 0.000 1.249 180 D CA -0.377 53.718 54.000 0.159 0.000 1.055 180 D CB 0.240 41.124 40.800 0.141 0.000 1.104 180 D HN 0.582 nan 8.370 nan 0.000 0.561 181 N N -0.866 117.888 118.700 0.090 0.000 2.550 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 181 N C 0.088 175.606 175.510 0.013 0.000 1.110 181 N CA 0.223 53.300 53.050 0.046 0.000 0.912 181 N CB 0.003 38.506 38.487 0.026 0.000 0.968 181 N HN 0.262 nan 8.380 nan 0.000 0.448 182 D N 0.248 120.669 120.400 0.035 0.000 2.348 182 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 182 D C 1.764 177.986 176.300 -0.129 0.000 0.970 182 D CA 0.148 54.123 54.000 -0.042 0.000 0.889 182 D CB 0.142 40.904 40.800 -0.064 0.000 0.912 182 D HN 0.078 nan 8.370 nan 0.000 0.524 183 V N 0.002 119.830 119.914 -0.145 0.000 2.515 183 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 183 V C 2.175 178.034 176.094 -0.391 0.000 1.058 183 V CA 1.090 63.138 62.300 -0.419 0.000 1.064 183 V CB -0.036 31.214 31.823 -0.955 0.000 0.675 183 V HN 0.012 nan 8.190 nan 0.000 0.461 184 V N -0.047 119.737 119.914 -0.216 0.000 2.261 184 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 184 V C 2.482 178.537 176.094 -0.064 0.000 1.047 184 V CA 2.512 64.769 62.300 -0.072 0.000 1.015 184 V CB -0.776 31.050 31.823 0.005 0.000 0.642 184 V HN 0.613 nan 8.190 nan 0.000 0.446 185 Q N -0.579 119.173 119.800 -0.079 0.000 2.119 185 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 185 Q C 2.092 178.035 176.000 -0.095 0.000 0.972 185 Q CA 1.859 57.620 55.803 -0.071 0.000 0.847 185 Q CB -0.350 28.346 28.738 -0.069 0.000 0.903 185 Q HN 0.606 nan 8.270 nan 0.000 0.433 186 M N -0.838 118.672 119.600 -0.151 0.000 2.065 186 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 186 M C 2.164 178.396 176.300 -0.113 0.000 1.069 186 M CA 1.727 56.928 55.300 -0.165 0.000 1.110 186 M CB -0.531 31.915 32.600 -0.258 0.000 1.328 186 M HN 0.334 nan 8.290 nan 0.000 0.405 187 A N 0.566 123.322 122.820 -0.107 0.000 1.908 187 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 187 A C 2.058 179.639 177.584 -0.004 0.000 1.181 187 A CA 1.962 53.987 52.037 -0.019 0.000 0.627 187 A CB -0.661 18.393 19.000 0.089 0.000 0.818 187 A HN 0.472 nan 8.150 nan 0.000 0.445 188 K N -0.269 120.126 120.400 -0.009 0.000 2.280 188 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 188 K C 0.728 177.320 176.600 -0.014 0.000 1.047 188 K CA 1.126 57.410 56.287 -0.004 0.000 0.942 188 K CB -0.097 32.401 32.500 -0.002 0.000 0.739 188 K HN 0.449 nan 8.250 nan 0.000 0.457 189 N N 0.435 119.118 118.700 -0.029 0.000 2.236 189 N HA 0.013 4.753 4.740 -0.000 0.000 0.196 189 N C -0.227 175.267 175.510 -0.028 0.000 1.114 189 N CA -0.016 53.017 53.050 -0.030 0.000 0.859 189 N CB 0.361 38.824 38.487 -0.040 0.000 0.982 189 N HN 0.012 nan 8.380 nan 0.000 0.493 190 L N 1.739 122.947 121.223 -0.024 0.000 2.439 190 L HA 0.113 4.453 4.340 -0.000 0.000 0.269 190 L C 0.424 177.288 176.870 -0.011 0.000 1.179 190 L CA 0.466 55.295 54.840 -0.019 0.000 0.828 190 L CB 0.389 42.441 42.059 -0.013 0.000 1.106 190 L HN -0.086 nan 8.230 nan 0.000 0.467 191 K N 3.958 124.353 120.400 -0.009 0.000 2.203 191 K HA 0.495 4.814 4.320 -0.000 0.000 0.251 191 K C -2.358 174.241 176.600 -0.002 0.000 0.944 191 K CA -1.789 54.495 56.287 -0.005 0.000 0.829 191 K CB 0.749 33.246 32.500 -0.006 0.000 1.125 191 K HN 0.340 nan 8.250 nan 0.000 0.430 192 P HA -0.080 nan 4.420 nan 0.000 0.261 192 P C -0.408 176.893 177.300 0.002 0.000 1.183 192 P CA 0.260 63.361 63.100 0.002 0.000 0.761 192 P CB 0.648 32.350 31.700 0.003 0.000 0.785 193 S N 2.812 118.515 115.700 0.004 0.000 2.397 193 S HA 0.521 4.991 4.470 -0.000 0.000 0.261 193 S C 1.685 176.288 174.600 0.005 0.000 1.151 193 S CA -0.006 58.197 58.200 0.004 0.000 1.022 193 S CB -0.383 62.821 63.200 0.007 0.000 1.187 193 S HN 0.315 nan 8.310 nan 0.000 0.473 194 A N 1.194 124.017 122.820 0.006 0.000 1.997 194 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 194 A C 2.197 179.783 177.584 0.004 0.000 1.172 194 A CA 1.927 53.968 52.037 0.005 0.000 0.645 194 A CB -0.970 18.034 19.000 0.007 0.000 0.813 194 A HN 0.810 nan 8.150 nan 0.000 0.454 195 R N -1.762 118.741 120.500 0.005 0.000 2.468 195 R HA 0.376 4.716 4.340 -0.000 0.000 0.280 195 R C 0.946 177.247 176.300 0.002 0.000 0.963 195 R CA 0.766 56.867 56.100 0.002 0.000 1.083 195 R CB -0.495 29.806 30.300 0.002 0.000 1.200 195 R HN 0.812 nan 8.270 nan 0.000 0.541 196 G N 0.741 109.543 108.800 0.003 0.000 2.143 196 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 196 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 196 G C -0.406 174.497 174.900 0.004 0.000 0.991 196 G CA 0.382 45.484 45.100 0.003 0.000 0.689 196 G HN 0.519 nan 8.290 nan 0.000 0.522 197 E N -0.966 119.237 120.200 0.006 0.000 2.263 197 E HA 0.605 4.955 4.350 -0.000 0.000 0.264 197 E C 0.236 176.842 176.600 0.009 0.000 0.923 197 E CA -1.073 55.332 56.400 0.008 0.000 0.802 197 E CB 1.296 31.002 29.700 0.010 0.000 1.228 197 E HN 0.181 nan 8.360 nan 0.000 0.417 198 L N 3.030 124.258 121.223 0.009 0.000 2.363 198 L HA 0.161 4.501 4.340 -0.000 0.000 0.286 198 L C 0.115 176.994 176.870 0.014 0.000 1.106 198 L CA -0.058 54.788 54.840 0.011 0.000 0.859 198 L CB -0.135 41.931 42.059 0.013 0.000 1.223 198 L HN 0.266 nan 8.230 nan 0.000 0.446 199 E N 2.460 122.669 120.200 0.015 0.000 2.227 199 E HA 0.067 4.416 4.350 -0.000 0.000 0.282 199 E C 0.812 177.421 176.600 0.014 0.000 1.015 199 E CA -0.434 55.978 56.400 0.020 0.000 0.823 199 E CB 2.612 32.328 29.700 0.025 0.000 1.081 199 E HN 0.444 nan 8.360 nan 0.000 0.396 200 I N 2.836 123.407 120.570 0.000 0.000 2.361 200 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 200 I C 1.904 178.017 176.117 -0.006 0.000 1.133 200 I CA 1.672 62.942 61.300 -0.050 0.000 1.413 200 I CB -0.090 37.769 38.000 -0.236 0.000 1.073 200 I HN 0.465 nan 8.210 nan 0.000 0.424 201 T N 0.321 114.897 114.554 0.036 0.000 2.833 201 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 201 T C 1.479 176.213 174.700 0.056 0.000 1.054 201 T CA 1.578 63.719 62.100 0.069 0.000 1.135 201 T CB -0.316 68.602 68.868 0.083 0.000 0.869 201 T HN 0.368 nan 8.240 nan 0.000 0.466 202 D N 0.795 121.215 120.400 0.034 0.000 2.183 202 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 202 D C 2.047 178.357 176.300 0.015 0.000 0.969 202 D CA 0.440 54.452 54.000 0.020 0.000 0.842 202 D CB -0.120 40.684 40.800 0.007 0.000 0.957 202 D HN 0.286 nan 8.370 nan 0.000 0.484 203 I N 1.380 121.960 120.570 0.016 0.000 2.163 203 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 203 I C 1.813 178.024 176.117 0.158 0.000 1.081 203 I CA 0.944 62.253 61.300 0.015 0.000 1.353 203 I CB -0.907 37.054 38.000 -0.065 0.000 1.054 203 I HN -0.008 nan 8.210 nan 0.000 0.407 204 N N 0.847 119.659 118.700 0.187 0.000 2.166 204 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 204 N C 1.936 177.555 175.510 0.183 0.000 1.019 204 N CA 0.941 54.140 53.050 0.249 0.000 0.856 204 N CB -0.483 38.117 38.487 0.188 0.000 0.993 204 N HN 0.359 nan 8.380 nan 0.000 0.426 205 R N 0.753 121.316 120.500 0.106 0.000 2.096 205 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 205 R C 2.119 178.451 176.300 0.053 0.000 1.127 205 R CA 0.775 56.914 56.100 0.065 0.000 0.968 205 R CB -0.160 30.161 30.300 0.035 0.000 0.861 205 R HN 0.173 nan 8.270 nan 0.000 0.440 206 I N -0.255 120.332 120.570 0.029 0.000 2.142 206 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 206 I C 1.803 177.900 176.117 -0.034 0.000 1.078 206 I CA 1.505 62.776 61.300 -0.048 0.000 1.343 206 I CB -0.438 37.476 38.000 -0.143 0.000 1.046 206 I HN 0.212 nan 8.210 nan 0.000 0.405 207 Y N 0.115 120.419 120.300 0.007 0.000 2.151 207 Y HA -0.313 4.236 4.550 -0.000 0.000 0.284 207 Y C 2.418 178.324 175.900 0.009 0.000 1.166 207 Y CA 1.472 59.584 58.100 0.019 0.000 1.163 207 Y CB -0.420 38.075 38.460 0.058 0.000 0.974 207 Y HN 0.145 nan 8.280 nan 0.000 0.511 208 L N 0.487 121.809 121.223 0.165 0.000 2.046 208 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 208 L C 1.954 178.854 176.870 0.049 0.000 1.077 208 L CA 1.846 56.736 54.840 0.083 0.000 0.747 208 L CB -0.556 41.533 42.059 0.049 0.000 0.896 208 L HN 0.187 nan 8.230 nan 0.000 0.432 209 E N -0.947 119.274 120.200 0.035 0.000 2.204 209 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 209 E C 1.959 178.565 176.600 0.009 0.000 0.990 209 E CA 1.105 57.513 56.400 0.012 0.000 0.821 209 E CB -0.070 29.628 29.700 -0.003 0.000 0.750 209 E HN 0.671 nan 8.360 nan 0.000 0.477 210 Q N -0.775 119.035 119.800 0.017 0.000 2.403 210 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 210 Q C 0.905 176.925 176.000 0.032 0.000 0.932 210 Q CA 0.396 56.207 55.803 0.013 0.000 0.945 210 Q CB 0.821 29.559 28.738 -0.001 0.000 1.045 210 Q HN 0.361 nan 8.270 nan 0.000 0.511 211 G N 1.717 110.542 108.800 0.043 0.000 2.160 211 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 211 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 211 G C 0.445 175.377 174.900 0.052 0.000 1.008 211 G CA 0.205 45.328 45.100 0.039 0.000 0.724 211 G HN 0.332 nan 8.290 nan 0.000 0.514 212 R N -1.201 119.357 120.500 0.096 0.000 2.577 212 R HA 0.348 4.688 4.340 -0.000 0.000 0.344 212 R C 0.100 176.453 176.300 0.087 0.000 1.037 212 R CA -0.468 55.700 56.100 0.113 0.000 1.102 212 R CB 0.668 31.091 30.300 0.205 0.000 1.313 212 R HN 0.303 nan 8.270 nan 0.000 0.561 213 L N 1.302 122.561 121.223 0.060 0.000 2.265 213 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 213 L C -0.501 176.338 176.870 -0.052 0.000 1.033 213 L CA -0.059 54.773 54.840 -0.013 0.000 0.814 213 L CB 1.724 43.805 42.059 0.036 0.000 1.203 213 L HN -0.090 nan 8.230 nan 0.000 0.423 214 S N 3.678 119.309 115.700 -0.114 0.000 2.554 214 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 214 S C -0.568 173.934 174.600 -0.163 0.000 1.242 214 S CA -0.614 57.512 58.200 -0.123 0.000 1.051 214 S CB 1.627 64.728 63.200 -0.164 0.000 0.986 214 S HN 0.418 nan 8.310 nan 0.000 0.502 215 V N 2.530 122.381 119.914 -0.104 0.000 2.325 215 V HA 0.550 4.670 4.120 -0.000 0.000 0.280 215 V C 0.138 176.167 176.094 -0.108 0.000 1.016 215 V CA -0.821 61.425 62.300 -0.090 0.000 0.818 215 V CB 0.894 32.763 31.823 0.076 0.000 1.019 215 V HN 0.991 nan 8.190 nan 0.000 0.434 216 A N 7.131 129.793 122.820 -0.263 0.000 2.362 216 A HA 0.747 5.067 4.320 -0.000 0.000 0.276 216 A C 0.109 177.682 177.584 -0.019 0.000 1.153 216 A CA -0.428 51.505 52.037 -0.173 0.000 0.813 216 A CB 0.269 19.099 19.000 -0.284 0.000 1.081 216 A HN 0.677 nan 8.150 nan 0.000 0.507 217 M N 3.097 122.690 119.600 -0.012 0.000 2.185 217 M HA 0.254 4.734 4.480 -0.000 0.000 0.357 217 M C -0.139 176.232 176.300 0.118 0.000 1.260 217 M CA 0.107 55.423 55.300 0.027 0.000 1.124 217 M CB 0.485 33.039 32.600 -0.077 0.000 1.600 217 M HN 0.799 nan 8.290 nan 0.000 0.467 218 M N 2.972 122.693 119.600 0.202 0.000 2.047 218 M HA 0.501 4.981 4.480 -0.000 0.000 0.342 218 M C 0.349 176.893 176.300 0.407 0.000 1.058 218 M CA -0.309 55.120 55.300 0.215 0.000 0.991 218 M CB 0.823 33.498 32.600 0.126 0.000 1.474 218 M HN 0.816 nan 8.290 nan 0.000 0.419 219 G N 3.746 112.821 108.800 0.459 0.000 2.683 219 G HA2 0.107 4.067 3.960 -0.000 0.000 0.260 219 G HA3 0.107 4.067 3.960 -0.000 0.000 0.260 219 G C 0.600 175.683 174.900 0.305 0.000 1.238 219 G CA -0.629 44.661 45.100 0.317 0.000 0.934 219 G HN 0.950 nan 8.290 nan 0.000 0.534 220 R N -0.734 119.842 120.500 0.127 0.000 2.307 220 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 220 R C 1.804 178.188 176.300 0.141 0.000 1.000 220 R CA 0.884 57.031 56.100 0.078 0.000 1.023 220 R CB -0.208 30.081 30.300 -0.019 0.000 0.908 220 R HN 0.456 nan 8.270 nan 0.000 0.473 221 G N 0.241 109.093 108.800 0.087 0.000 2.744 221 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 221 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 221 G C -0.302 174.581 174.900 -0.029 0.000 1.143 221 G CA -0.095 45.003 45.100 -0.004 0.000 0.788 221 G HN 0.169 nan 8.290 nan 0.000 0.534 222 Y N 0.014 120.480 120.300 0.277 0.000 2.354 222 Y HA 0.592 5.141 4.550 -0.000 0.000 0.322 222 Y C 0.439 176.594 175.900 0.425 0.000 1.253 222 Y CA -1.059 57.229 58.100 0.314 0.000 1.272 222 Y CB 1.685 40.312 38.460 0.279 0.000 1.255 222 Y HN 0.071 nan 8.280 nan 0.000 0.500 223 A N 2.127 125.277 122.820 0.549 0.000 2.303 223 A HA 0.478 4.797 4.320 -0.000 0.000 0.320 223 A C -1.984 175.714 177.584 0.191 0.000 1.192 223 A CA -0.510 51.714 52.037 0.312 0.000 0.821 223 A CB 0.218 19.256 19.000 0.064 0.000 1.188 223 A HN 0.737 nan 8.150 nan 0.000 0.492 224 W N 5.515 126.636 121.300 -0.297 0.000 2.299 224 W HA 0.562 5.221 4.660 -0.000 0.000 0.319 224 W C -1.566 174.708 176.519 -0.408 0.000 1.008 224 W CA -1.472 55.575 57.345 -0.498 0.000 1.384 224 W CB 0.459 29.350 29.460 -0.948 0.000 1.220 224 W HN 0.535 nan 8.180 nan 0.000 0.402 225 L N 5.979 126.977 121.223 -0.374 0.000 2.331 225 L HA 0.106 4.445 4.340 -0.000 0.000 0.278 225 L C 0.753 177.296 176.870 -0.546 0.000 1.106 225 L CA -0.273 54.292 54.840 -0.459 0.000 0.824 225 L CB 0.437 42.253 42.059 -0.405 0.000 1.142 225 L HN 0.287 nan 8.230 nan 0.000 0.443 226 D N 1.903 122.016 120.400 -0.478 0.000 2.390 226 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 226 D C 0.653 176.786 176.300 -0.277 0.000 1.144 226 D CA -0.067 53.679 54.000 -0.423 0.000 0.880 226 D CB 1.267 41.891 40.800 -0.293 0.000 1.182 226 D HN 0.616 nan 8.370 nan 0.000 0.451 227 T N 0.074 114.489 114.554 -0.232 0.000 3.228 227 T HA 0.333 4.683 4.350 -0.000 0.000 0.278 227 T C 1.433 176.054 174.700 -0.132 0.000 1.014 227 T CA -0.155 61.852 62.100 -0.155 0.000 0.904 227 T CB 0.524 69.320 68.868 -0.121 0.000 1.110 227 T HN 0.283 nan 8.240 nan 0.000 0.541 228 G N 2.009 110.722 108.800 -0.145 0.000 2.464 228 G HA2 0.240 4.200 3.960 -0.000 0.000 0.217 228 G HA3 0.240 4.200 3.960 -0.000 0.000 0.217 228 G C 0.770 175.570 174.900 -0.168 0.000 1.138 228 G CA 0.900 45.915 45.100 -0.141 0.000 0.793 228 G HN 0.745 nan 8.290 nan 0.000 0.539 229 T N -4.544 109.913 114.554 -0.162 0.000 2.888 229 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 229 T C 0.875 175.467 174.700 -0.179 0.000 1.063 229 T CA -0.670 61.308 62.100 -0.204 0.000 1.010 229 T CB 1.533 70.331 68.868 -0.117 0.000 1.214 229 T HN 0.063 nan 8.240 nan 0.000 0.533 230 H N -0.150 118.905 119.070 -0.025 0.000 2.353 230 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 230 H C 2.181 177.497 175.328 -0.020 0.000 1.090 230 H CA 2.105 58.143 56.048 -0.016 0.000 1.327 230 H CB -0.229 29.530 29.762 -0.005 0.000 1.383 230 H HN 0.586 nan 8.280 nan 0.000 0.508 231 Q N 1.305 121.162 119.800 0.094 0.000 2.061 231 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 231 Q C 2.542 178.545 176.000 0.005 0.000 0.984 231 Q CA 2.328 58.156 55.803 0.042 0.000 0.846 231 Q CB -0.363 28.387 28.738 0.020 0.000 0.902 231 Q HN 0.465 nan 8.270 nan 0.000 0.421 232 S N -0.918 114.766 115.700 -0.027 0.000 2.453 232 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 232 S C 1.944 176.505 174.600 -0.065 0.000 1.005 232 S CA 0.754 58.918 58.200 -0.061 0.000 0.949 232 S CB -0.403 62.739 63.200 -0.097 0.000 0.774 232 S HN 0.426 nan 8.310 nan 0.000 0.510 233 L N 0.536 121.737 121.223 -0.038 0.000 2.093 233 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 233 L C 2.513 179.382 176.870 -0.003 0.000 1.085 233 L CA 1.189 56.015 54.840 -0.024 0.000 0.755 233 L CB -0.471 41.597 42.059 0.015 0.000 0.904 233 L HN 0.331 nan 8.230 nan 0.000 0.435 234 I N -0.488 120.091 120.570 0.015 0.000 2.353 234 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 234 I C 2.348 178.470 176.117 0.008 0.000 1.119 234 I CA 1.119 62.431 61.300 0.021 0.000 1.417 234 I CB -0.184 37.831 38.000 0.025 0.000 1.078 234 I HN 0.266 nan 8.210 nan 0.000 0.421 235 E N 1.103 121.300 120.200 -0.005 0.000 2.051 235 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 235 E C 2.366 178.964 176.600 -0.003 0.000 0.991 235 E CA 1.384 57.783 56.400 -0.002 0.000 0.799 235 E CB -0.219 29.469 29.700 -0.020 0.000 0.748 235 E HN 0.495 nan 8.360 nan 0.000 0.449 236 A N 0.992 123.779 122.820 -0.056 0.000 1.873 236 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 236 A C 2.370 179.943 177.584 -0.017 0.000 1.193 236 A CA 2.079 54.063 52.037 -0.089 0.000 0.629 236 A CB -0.788 18.117 19.000 -0.158 0.000 0.826 236 A HN 0.159 nan 8.150 nan 0.000 0.447 237 S N 0.127 115.828 115.700 0.002 0.000 2.359 237 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 237 S C 2.039 176.634 174.600 -0.007 0.000 1.039 237 S CA 1.332 59.564 58.200 0.054 0.000 1.042 237 S CB -0.559 62.699 63.200 0.097 0.000 0.915 237 S HN 0.666 nan 8.310 nan 0.000 0.439 238 N N 0.349 119.042 118.700 -0.012 0.000 2.104 238 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 238 N C 1.541 177.011 175.510 -0.067 0.000 1.024 238 N CA 1.151 54.164 53.050 -0.062 0.000 0.853 238 N CB -0.381 38.095 38.487 -0.018 0.000 1.008 238 N HN 0.379 nan 8.380 nan 0.000 0.424 239 F N 1.937 121.801 119.950 -0.144 0.000 2.069 239 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 239 F C 2.229 177.906 175.800 -0.205 0.000 1.113 239 F CA 1.204 59.110 58.000 -0.157 0.000 1.214 239 F CB -0.142 38.776 39.000 -0.137 0.000 0.978 239 F HN -0.045 nan 8.300 nan 0.000 0.474 240 I N 0.586 121.194 120.570 0.064 0.000 2.226 240 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 240 I C 2.751 178.728 176.117 -0.233 0.000 1.100 240 I CA 1.447 62.736 61.300 -0.018 0.000 1.374 240 I CB -2.231 35.858 38.000 0.149 0.000 1.057 240 I HN 0.239 nan 8.210 nan 0.000 0.413 241 A N 0.502 123.011 122.820 -0.518 0.000 1.908 241 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 241 A C 2.455 179.759 177.584 -0.466 0.000 1.181 241 A CA 2.502 53.965 52.037 -0.956 0.000 0.627 241 A CB -1.127 17.200 19.000 -1.122 0.000 0.818 241 A HN 0.404 nan 8.150 nan 0.000 0.445 242 T N 0.262 114.600 114.554 -0.359 0.000 2.788 242 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 242 T C 1.766 176.305 174.700 -0.269 0.000 1.044 242 T CA 1.347 63.275 62.100 -0.287 0.000 1.139 242 T CB -0.252 68.438 68.868 -0.297 0.000 0.867 242 T HN 0.290 nan 8.240 nan 0.000 0.454 243 I N 1.541 121.914 120.570 -0.329 0.000 2.202 243 I HA -0.056 4.113 4.170 -0.000 0.000 0.242 243 I C 2.366 178.413 176.117 -0.117 0.000 1.091 243 I CA 1.334 62.482 61.300 -0.253 0.000 1.368 243 I CB -1.156 36.638 38.000 -0.343 0.000 1.058 243 I HN 0.395 nan 8.210 nan 0.000 0.410 244 E N 0.688 120.830 120.200 -0.097 0.000 2.072 244 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 244 E C 2.214 178.810 176.600 -0.005 0.000 0.982 244 E CA 1.417 57.811 56.400 -0.011 0.000 0.803 244 E CB -0.123 29.619 29.700 0.069 0.000 0.755 244 E HN 0.640 nan 8.360 nan 0.000 0.453 245 E N 1.793 121.968 120.200 -0.042 0.000 2.152 245 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 245 E C 1.860 178.451 176.600 -0.015 0.000 0.983 245 E CA 1.370 57.763 56.400 -0.012 0.000 0.818 245 E CB -0.507 29.171 29.700 -0.037 0.000 0.758 245 E HN -0.008 nan 8.360 nan 0.000 0.467 246 R N 0.556 121.032 120.500 -0.041 0.000 2.066 246 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 246 R C 2.281 178.581 176.300 -0.001 0.000 1.131 246 R CA 2.329 58.411 56.100 -0.029 0.000 0.955 246 R CB -0.453 29.814 30.300 -0.055 0.000 0.851 246 R HN 0.544 nan 8.270 nan 0.000 0.432 247 Q N -1.211 118.596 119.800 0.010 0.000 2.212 247 Q HA 0.166 4.505 4.340 -0.000 0.000 0.199 247 Q C 0.675 176.712 176.000 0.061 0.000 0.950 247 Q CA 0.805 56.632 55.803 0.039 0.000 0.863 247 Q CB 0.299 29.071 28.738 0.056 0.000 0.944 247 Q HN 0.633 nan 8.270 nan 0.000 0.465 248 G N 1.067 109.906 108.800 0.066 0.000 2.198 248 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 248 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 248 G C -0.324 174.685 174.900 0.181 0.000 1.042 248 G CA 0.108 45.270 45.100 0.104 0.000 0.791 248 G HN 0.181 nan 8.290 nan 0.000 0.502 249 L N -1.034 120.274 121.223 0.142 0.000 2.388 249 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 249 L C 0.381 177.263 176.870 0.021 0.000 0.998 249 L CA -1.201 53.758 54.840 0.199 0.000 0.817 249 L CB 1.941 44.102 42.059 0.170 0.000 1.338 249 L HN -0.035 nan 8.230 nan 0.000 0.414 250 K N 1.111 121.443 120.400 -0.114 0.000 2.118 250 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 250 K C -0.954 175.667 176.600 0.035 0.000 1.000 250 K CA -0.703 55.484 56.287 -0.167 0.000 0.929 250 K CB 2.226 34.452 32.500 -0.457 0.000 1.021 250 K HN 0.205 nan 8.250 nan 0.000 0.463 251 V N 1.818 121.793 119.914 0.102 0.000 2.439 251 V HA 0.025 4.145 4.120 -0.000 0.000 0.282 251 V C 0.196 176.370 176.094 0.134 0.000 1.039 251 V CA -0.358 62.067 62.300 0.208 0.000 0.913 251 V CB 1.133 33.156 31.823 0.333 0.000 0.983 251 V HN 0.975 nan 8.190 nan 0.000 0.460 252 S N 1.922 117.681 115.700 0.100 0.000 3.631 252 S HA -0.194 4.276 4.470 -0.000 0.000 0.366 252 S C 0.268 174.798 174.600 -0.116 0.000 0.993 252 S CA 0.668 58.848 58.200 -0.035 0.000 1.167 252 S CB -1.138 62.004 63.200 -0.097 0.000 0.909 252 S HN 1.063 nan 8.310 nan 0.000 0.478 253 C N 2.301 121.561 119.300 -0.067 0.000 2.322 253 C HA 0.457 4.917 4.460 -0.000 0.000 0.343 253 C C -0.458 174.402 174.990 -0.216 0.000 1.190 253 C CA -2.043 56.935 59.018 -0.066 0.000 1.704 253 C CB -0.085 27.609 27.740 -0.076 0.000 2.293 253 C HN 0.385 nan 8.230 nan 0.000 0.523 254 P HA -0.089 nan 4.420 nan 0.000 0.218 254 P C 1.170 178.029 177.300 -0.735 0.000 1.149 254 P CA 1.435 64.113 63.100 -0.703 0.000 0.817 254 P CB 0.234 31.164 31.700 -1.284 0.000 0.785 255 E N -0.060 119.688 120.200 -0.753 0.000 2.058 255 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 255 E C 2.088 178.583 176.600 -0.175 0.000 0.997 255 E CA 1.329 57.458 56.400 -0.452 0.000 0.801 255 E CB -0.717 28.887 29.700 -0.160 0.000 0.746 255 E HN 0.419 nan 8.360 nan 0.000 0.450 256 E N 0.403 120.538 120.200 -0.108 0.000 2.077 256 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 256 E C 1.994 178.584 176.600 -0.016 0.000 0.989 256 E CA 1.085 57.492 56.400 0.012 0.000 0.800 256 E CB -0.110 29.638 29.700 0.080 0.000 0.746 256 E HN 0.244 nan 8.360 nan 0.000 0.452 257 I N 1.074 121.574 120.570 -0.116 0.000 2.179 257 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 257 I C 2.637 178.566 176.117 -0.313 0.000 1.088 257 I CA 1.028 62.220 61.300 -0.180 0.000 1.357 257 I CB -0.406 37.493 38.000 -0.169 0.000 1.051 257 I HN 0.212 nan 8.210 nan 0.000 0.409 258 A N 0.874 123.541 122.820 -0.254 0.000 1.873 258 A HA -0.307 4.012 4.320 -0.000 0.000 0.218 258 A C 2.265 179.755 177.584 -0.157 0.000 1.193 258 A CA 1.966 53.865 52.037 -0.230 0.000 0.629 258 A CB -1.174 17.892 19.000 0.109 0.000 0.826 258 A HN 0.451 nan 8.150 nan 0.000 0.447 259 F N 0.673 120.524 119.950 -0.167 0.000 2.069 259 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 259 F C 2.460 178.169 175.800 -0.152 0.000 1.113 259 F CA 2.146 60.075 58.000 -0.117 0.000 1.214 259 F CB -0.345 38.597 39.000 -0.096 0.000 0.978 259 F HN 0.130 nan 8.300 nan 0.000 0.474 260 R N 0.053 120.400 120.500 -0.254 0.000 2.148 260 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 260 R C 1.948 178.040 176.300 -0.345 0.000 1.103 260 R CA 1.216 57.104 56.100 -0.352 0.000 0.983 260 R CB -0.289 29.901 30.300 -0.183 0.000 0.874 260 R HN 0.320 nan 8.270 nan 0.000 0.451 261 K N -0.556 119.594 120.400 -0.416 0.000 2.426 261 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 261 K C 0.759 177.180 176.600 -0.297 0.000 1.028 261 K CA 0.579 56.597 56.287 -0.448 0.000 1.047 261 K CB 0.796 32.794 32.500 -0.837 0.000 0.821 261 K HN 0.356 nan 8.250 nan 0.000 0.513 262 G N 1.096 109.746 108.800 -0.249 0.000 2.141 262 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 262 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 262 G C 0.532 175.540 174.900 0.180 0.000 0.982 262 G CA -0.078 44.991 45.100 -0.052 0.000 0.662 262 G HN 0.183 nan 8.290 nan 0.000 0.527 263 F N 0.685 120.648 119.950 0.023 0.000 2.186 263 F HA 0.287 4.813 4.527 -0.000 0.000 0.299 263 F C 1.978 177.831 175.800 0.088 0.000 1.090 263 F CA 0.651 58.686 58.000 0.058 0.000 1.307 263 F CB -0.419 38.629 39.000 0.080 0.000 1.019 263 F HN 0.519 nan 8.300 nan 0.000 0.489 264 I N -1.572 119.179 120.570 0.302 0.000 2.892 264 I HA 0.493 4.662 4.170 -0.000 0.000 0.306 264 I C -0.783 175.481 176.117 0.246 0.000 1.078 264 I CA -1.135 60.317 61.300 0.253 0.000 1.032 264 I CB 2.241 40.406 38.000 0.274 0.000 1.229 264 I HN -0.115 nan 8.210 nan 0.000 0.435 265 D N 2.795 123.325 120.400 0.217 0.000 2.549 265 D HA 0.307 4.947 4.640 -0.000 0.000 0.270 265 D C 0.938 177.415 176.300 0.296 0.000 1.181 265 D CA -0.719 53.422 54.000 0.235 0.000 1.070 265 D CB 1.023 41.905 40.800 0.138 0.000 1.154 265 D HN 0.304 nan 8.370 nan 0.000 0.602 266 V N -0.570 119.520 119.914 0.293 0.000 2.515 266 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 266 V C 2.388 178.471 176.094 -0.019 0.000 1.058 266 V CA 1.894 64.260 62.300 0.108 0.000 1.064 266 V CB -1.065 30.826 31.823 0.114 0.000 0.675 266 V HN 0.646 nan 8.190 nan 0.000 0.461 267 E N 0.439 120.661 120.200 0.037 0.000 2.106 267 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 267 E C 2.253 178.866 176.600 0.021 0.000 0.984 267 E CA 1.409 57.820 56.400 0.019 0.000 0.806 267 E CB -0.008 29.715 29.700 0.038 0.000 0.750 267 E HN 0.625 nan 8.360 nan 0.000 0.458 268 Q N -0.104 119.728 119.800 0.052 0.000 2.230 268 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 268 Q C 1.822 177.851 176.000 0.049 0.000 0.963 268 Q CA 1.073 56.918 55.803 0.070 0.000 0.866 268 Q CB 0.137 28.943 28.738 0.113 0.000 0.931 268 Q HN 0.177 nan 8.270 nan 0.000 0.452 269 V N 0.497 120.393 119.914 -0.030 0.000 2.379 269 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 269 V C 2.197 178.221 176.094 -0.116 0.000 1.044 269 V CA 1.985 64.210 62.300 -0.125 0.000 1.036 269 V CB -0.417 31.138 31.823 -0.446 0.000 0.664 269 V HN 0.345 nan 8.190 nan 0.000 0.453 270 R N 0.362 120.774 120.500 -0.147 0.000 2.092 270 R HA -0.168 4.171 4.340 -0.000 0.000 0.231 270 R C 2.368 178.695 176.300 0.045 0.000 1.119 270 R CA 1.533 57.570 56.100 -0.105 0.000 0.970 270 R CB -0.337 29.873 30.300 -0.150 0.000 0.864 270 R HN 0.484 nan 8.270 nan 0.000 0.440 271 K N 1.292 121.718 120.400 0.043 0.000 2.147 271 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 271 K C 1.856 178.511 176.600 0.092 0.000 1.049 271 K CA 1.094 57.424 56.287 0.071 0.000 0.936 271 K CB 0.013 32.549 32.500 0.060 0.000 0.722 271 K HN 0.130 nan 8.250 nan 0.000 0.446 272 L N 0.310 121.596 121.223 0.104 0.000 2.109 272 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 272 L C 2.613 179.580 176.870 0.161 0.000 1.086 272 L CA 1.025 55.954 54.840 0.148 0.000 0.760 272 L CB -0.399 41.785 42.059 0.209 0.000 0.910 272 L HN 0.278 nan 8.230 nan 0.000 0.437 273 A N -0.524 122.388 122.820 0.153 0.000 1.968 273 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 273 A C 2.336 180.038 177.584 0.197 0.000 1.169 273 A CA 1.015 53.172 52.037 0.199 0.000 0.638 273 A CB -0.620 18.512 19.000 0.220 0.000 0.812 273 A HN 0.141 nan 8.150 nan 0.000 0.446 274 V N 0.829 120.854 119.914 0.185 0.000 2.282 274 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 274 V C -0.379 175.760 176.094 0.075 0.000 1.057 274 V CA 2.578 64.953 62.300 0.125 0.000 1.032 274 V CB -1.404 30.490 31.823 0.117 0.000 0.645 274 V HN 0.440 nan 8.190 nan 0.000 0.447 275 P HA 0.017 nan 4.420 nan 0.000 0.242 275 P C 1.005 178.346 177.300 0.068 0.000 1.197 275 P CA 1.069 64.205 63.100 0.060 0.000 0.765 275 P CB -0.015 31.721 31.700 0.060 0.000 0.936 276 L N -1.907 119.374 121.223 0.096 0.000 2.906 276 L HA 0.197 4.537 4.340 -0.000 0.000 0.255 276 L C 1.548 178.482 176.870 0.107 0.000 1.166 276 L CA -0.235 54.673 54.840 0.113 0.000 0.977 276 L CB 0.046 42.211 42.059 0.177 0.000 1.313 276 L HN -0.111 nan 8.230 nan 0.000 0.549 277 I N 1.660 122.272 120.570 0.071 0.000 2.830 277 I HA -0.194 3.976 4.170 -0.000 0.000 0.263 277 I C 2.283 178.414 176.117 0.023 0.000 1.230 277 I CA 1.263 62.584 61.300 0.036 0.000 1.480 277 I CB -0.252 37.722 38.000 -0.043 0.000 1.095 277 I HN 0.449 nan 8.210 nan 0.000 0.455 278 K N 1.405 121.821 120.400 0.027 0.000 2.515 278 K HA -0.101 4.218 4.320 -0.000 0.000 0.196 278 K C 0.319 176.939 176.600 0.034 0.000 1.038 278 K CA 0.429 56.729 56.287 0.021 0.000 0.967 278 K CB -0.240 32.270 32.500 0.016 0.000 0.780 278 K HN 0.426 nan 8.250 nan 0.000 0.483 279 N N -0.764 117.972 118.700 0.059 0.000 2.469 279 N HA 0.141 4.880 4.740 -0.000 0.000 0.286 279 N C -0.128 175.444 175.510 0.103 0.000 1.275 279 N CA -0.950 52.143 53.050 0.071 0.000 0.790 279 N CB 0.578 39.105 38.487 0.068 0.000 1.446 279 N HN -0.278 nan 8.380 nan 0.000 0.501 280 N N -0.528 118.232 118.700 0.099 0.000 2.149 280 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 280 N C 0.932 176.540 175.510 0.164 0.000 1.019 280 N CA 1.153 54.268 53.050 0.108 0.000 0.857 280 N CB -0.515 38.016 38.487 0.073 0.000 0.997 280 N HN 0.602 nan 8.380 nan 0.000 0.426 281 Y N 1.115 121.449 120.300 0.057 0.000 2.133 281 Y HA -0.062 4.488 4.550 -0.000 0.000 0.287 281 Y C 2.453 178.446 175.900 0.155 0.000 1.134 281 Y CA 1.826 59.978 58.100 0.086 0.000 1.133 281 Y CB -0.617 37.880 38.460 0.061 0.000 0.987 281 Y HN 0.042 nan 8.280 nan 0.000 0.502 282 G N -0.688 108.322 108.800 0.351 0.000 2.432 282 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.219 282 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.219 282 G C 1.383 176.400 174.900 0.195 0.000 1.135 282 G CA 0.944 46.200 45.100 0.261 0.000 0.767 282 G HN 0.469 nan 8.290 nan 0.000 0.550 283 Q N -1.071 118.827 119.800 0.162 0.000 2.084 283 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 283 Q C 2.193 178.283 176.000 0.149 0.000 0.978 283 Q CA 1.287 57.170 55.803 0.134 0.000 0.844 283 Q CB -0.318 28.478 28.738 0.096 0.000 0.898 283 Q HN 0.634 nan 8.270 nan 0.000 0.426 284 Y N 1.310 121.610 120.300 -0.000 0.000 2.128 284 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 284 Y C 1.771 177.624 175.900 -0.079 0.000 1.154 284 Y CA 1.470 59.534 58.100 -0.060 0.000 1.149 284 Y CB -0.142 38.223 38.460 -0.159 0.000 0.976 284 Y HN 0.017 nan 8.280 nan 0.000 0.505 285 L N -1.369 119.868 121.223 0.024 0.000 2.046 285 L HA -0.269 4.070 4.340 -0.000 0.000 0.208 285 L C 2.261 179.033 176.870 -0.163 0.000 1.077 285 L CA 1.805 56.585 54.840 -0.100 0.000 0.747 285 L CB -0.916 41.163 42.059 0.033 0.000 0.896 285 L HN 0.287 nan 8.230 nan 0.000 0.432 286 Y N 1.015 121.245 120.300 -0.117 0.000 2.181 286 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 286 Y C 2.770 178.574 175.900 -0.161 0.000 1.146 286 Y CA 1.822 59.853 58.100 -0.116 0.000 1.164 286 Y CB -0.058 38.370 38.460 -0.053 0.000 0.982 286 Y HN 0.032 nan 8.280 nan 0.000 0.515 287 K N -0.045 120.330 120.400 -0.041 0.000 2.152 287 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 287 K C 1.958 178.418 176.600 -0.233 0.000 1.048 287 K CA 1.807 58.029 56.287 -0.108 0.000 0.933 287 K CB -0.244 32.175 32.500 -0.136 0.000 0.721 287 K HN 0.370 nan 8.250 nan 0.000 0.447 288 M N 0.555 119.936 119.600 -0.365 0.000 2.144 288 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 288 M C 1.709 177.841 176.300 -0.281 0.000 1.067 288 M CA 2.088 57.178 55.300 -0.349 0.000 1.095 288 M CB -0.508 31.802 32.600 -0.485 0.000 1.365 288 M HN 0.283 nan 8.290 nan 0.000 0.406 289 T N -2.215 112.100 114.554 -0.397 0.000 3.278 289 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 289 T C 1.188 175.771 174.700 -0.195 0.000 1.039 289 T CA -0.129 61.774 62.100 -0.329 0.000 0.935 289 T CB 0.205 68.775 68.868 -0.496 0.000 1.034 289 T HN 0.172 nan 8.240 nan 0.000 0.575 290 K N 1.636 121.958 120.400 -0.130 0.000 2.218 290 K HA 0.365 4.685 4.320 -0.000 0.000 0.222 290 K C 0.722 177.307 176.600 -0.025 0.000 1.030 290 K CA 1.689 57.942 56.287 -0.058 0.000 0.946 290 K CB -0.255 32.231 32.500 -0.024 0.000 1.000 290 K HN 0.551 nan 8.250 nan 0.000 0.461 291 D N 0.000 120.385 120.400 -0.025 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 291 D CB 0.000 nan 40.800 nan 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683