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 2zea_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 L N 0.471 121.673 121.223 -0.036 0.000 3.358 2 L HA 0.300 4.639 4.340 -0.002 0.000 0.301 2 L C 0.256 177.088 176.870 -0.064 0.000 1.276 2 L CA -0.228 54.580 54.840 -0.054 0.000 1.028 2 L CB 0.515 42.555 42.059 -0.032 0.000 1.421 2 L HN 0.587 nan 8.230 nan 0.000 0.604 3 K N 0.822 121.190 120.400 -0.054 0.000 2.489 3 K HA 0.219 4.538 4.320 -0.002 0.000 0.278 3 K C 1.234 177.791 176.600 -0.071 0.000 1.000 3 K CA 1.062 57.321 56.287 -0.046 0.000 1.012 3 K CB 0.526 33.006 32.500 -0.034 0.000 0.903 3 K HN 0.318 nan 8.250 nan 0.000 0.485 4 G N 2.050 110.815 108.800 -0.057 0.000 2.241 4 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 4 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 4 G C -0.123 174.723 174.900 -0.089 0.000 0.998 4 G CA -0.179 44.878 45.100 -0.072 0.000 0.621 4 G HN 0.436 nan 8.290 nan 0.000 0.519 5 K N 1.033 121.374 120.400 -0.098 0.000 2.218 5 K HA 0.511 4.830 4.320 -0.002 0.000 0.276 5 K C 0.069 176.651 176.600 -0.030 0.000 1.022 5 K CA -0.239 55.990 56.287 -0.098 0.000 0.946 5 K CB 1.113 33.543 32.500 -0.117 0.000 1.000 5 K HN 0.170 nan 8.250 nan 0.000 0.468 6 K N 1.305 121.698 120.400 -0.012 0.000 2.265 6 K HA 0.512 4.831 4.320 -0.002 0.000 0.267 6 K C -0.451 176.167 176.600 0.030 0.000 0.994 6 K CA -0.618 55.677 56.287 0.013 0.000 0.860 6 K CB 1.803 34.300 32.500 -0.005 0.000 1.099 6 K HN 0.639 nan 8.250 nan 0.000 0.448 7 A N 2.253 125.098 122.820 0.042 0.000 2.355 7 A HA 0.775 5.094 4.320 -0.002 0.000 0.324 7 A C -0.820 176.794 177.584 0.050 0.000 1.117 7 A CA -0.722 51.344 52.037 0.049 0.000 0.785 7 A CB 1.277 20.308 19.000 0.051 0.000 1.254 7 A HN 0.350 nan 8.150 nan 0.000 0.453 8 V N 1.398 121.341 119.914 0.048 0.000 2.709 8 V HA 0.599 4.718 4.120 -0.002 0.000 0.308 8 V C -0.841 175.315 176.094 0.104 0.000 1.062 8 V CA -0.478 61.860 62.300 0.065 0.000 0.901 8 V CB 1.807 33.632 31.823 0.002 0.000 1.003 8 V HN 0.709 nan 8.190 nan 0.000 0.425 9 V N 2.981 122.984 119.914 0.148 0.000 2.569 9 V HA 0.472 4.591 4.120 -0.002 0.000 0.301 9 V C 0.210 176.391 176.094 0.146 0.000 1.044 9 V CA -0.587 61.788 62.300 0.125 0.000 0.874 9 V CB 2.216 34.094 31.823 0.092 0.000 1.002 9 V HN 1.018 nan 8.190 nan 0.000 0.424 10 T N 0.485 115.101 114.554 0.102 0.000 2.910 10 T HA 0.539 4.888 4.350 -0.002 0.000 0.293 10 T C 1.002 175.677 174.700 -0.041 0.000 1.015 10 T CA 0.359 62.458 62.100 -0.001 0.000 1.094 10 T CB 1.352 70.194 68.868 -0.043 0.000 0.968 10 T HN 2.105 nan 8.240 nan 0.000 0.521 11 G N 1.776 110.507 108.800 -0.114 0.000 2.371 11 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.299 11 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.299 11 G C 0.339 175.225 174.900 -0.023 0.000 1.014 11 G CA 0.180 45.216 45.100 -0.106 0.000 1.097 11 G HN 1.698 nan 8.290 nan 0.000 0.512 12 S N -1.487 114.227 115.700 0.023 0.000 2.624 12 S HA 0.365 4.834 4.470 -0.002 0.000 0.246 12 S C 1.436 176.075 174.600 0.066 0.000 1.072 12 S CA 0.680 58.913 58.200 0.055 0.000 1.045 12 S CB 0.606 63.856 63.200 0.084 0.000 0.851 12 S HN 1.106 nan 8.310 nan 0.000 0.480 13 T N -1.010 113.573 114.554 0.047 0.000 3.107 13 T HA 0.381 4.730 4.350 -0.002 0.000 0.249 13 T C 0.653 175.364 174.700 0.019 0.000 1.096 13 T CA 0.426 62.543 62.100 0.028 0.000 1.012 13 T CB -0.358 68.519 68.868 0.015 0.000 0.977 13 T HN 0.788 nan 8.240 nan 0.000 0.527 14 S N -1.554 114.162 115.700 0.026 0.000 2.656 14 S HA 0.598 5.068 4.470 -0.002 0.000 0.265 14 S C 0.297 174.915 174.600 0.030 0.000 1.110 14 S CA -0.335 57.881 58.200 0.026 0.000 0.821 14 S CB 0.869 64.084 63.200 0.024 0.000 1.099 14 S HN 1.520 nan 8.310 nan 0.000 0.471 15 G N 1.024 109.843 108.800 0.031 0.000 2.569 15 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.259 15 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.259 15 G C 0.636 175.562 174.900 0.042 0.000 1.263 15 G CA 0.146 45.269 45.100 0.037 0.000 0.928 15 G HN 1.457 nan 8.290 nan 0.000 0.572 16 I N 1.579 122.180 120.570 0.050 0.000 2.208 16 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 16 I C 3.112 179.256 176.117 0.044 0.000 1.097 16 I CA 1.997 63.328 61.300 0.051 0.000 1.363 16 I CB -0.866 37.169 38.000 0.059 0.000 1.051 16 I HN 0.711 nan 8.210 nan 0.000 0.413 17 G N 1.341 110.165 108.800 0.040 0.000 2.476 17 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 17 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 17 G C 1.652 176.580 174.900 0.047 0.000 1.164 17 G CA 0.870 45.993 45.100 0.039 0.000 0.768 17 G HN 0.286 nan 8.290 nan 0.000 0.560 18 L N 1.358 122.610 121.223 0.048 0.000 2.083 18 L HA 0.142 4.481 4.340 -0.002 0.000 0.209 18 L C 3.020 179.924 176.870 0.057 0.000 1.083 18 L CA 2.155 57.029 54.840 0.056 0.000 0.752 18 L CB -0.715 41.374 42.059 0.051 0.000 0.899 18 L HN 0.241 nan 8.230 nan 0.000 0.433 19 A N -1.190 121.659 122.820 0.050 0.000 1.930 19 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 19 A C 2.269 179.872 177.584 0.032 0.000 1.175 19 A CA 1.914 53.978 52.037 0.046 0.000 0.627 19 A CB -0.603 18.424 19.000 0.045 0.000 0.815 19 A HN 0.479 nan 8.150 nan 0.000 0.443 20 M N 0.219 119.839 119.600 0.034 0.000 2.073 20 M HA -0.133 4.346 4.480 -0.002 0.000 0.258 20 M C 2.282 178.593 176.300 0.017 0.000 1.070 20 M CA 1.816 57.133 55.300 0.027 0.000 1.103 20 M CB -0.763 31.858 32.600 0.035 0.000 1.321 20 M HN 0.421 nan 8.290 nan 0.000 0.405 21 A N -1.510 121.330 122.820 0.033 0.000 1.877 21 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 21 A C 2.212 179.791 177.584 -0.009 0.000 1.186 21 A CA 2.442 54.499 52.037 0.034 0.000 0.620 21 A CB -1.450 17.594 19.000 0.072 0.000 0.822 21 A HN 0.553 nan 8.150 nan 0.000 0.443 22 T N 0.086 114.645 114.554 0.008 0.000 2.699 22 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 22 T C 1.798 176.337 174.700 -0.268 0.000 1.036 22 T CA 1.637 63.715 62.100 -0.036 0.000 1.147 22 T CB -0.255 68.668 68.868 0.092 0.000 0.862 22 T HN 0.473 nan 8.240 nan 0.000 0.446 23 E N 0.870 120.983 120.200 -0.146 0.000 2.107 23 E HA 0.059 4.408 4.350 -0.002 0.000 0.191 23 E C 2.317 178.807 176.600 -0.183 0.000 0.982 23 E CA 0.559 56.862 56.400 -0.161 0.000 0.809 23 E CB -0.395 29.272 29.700 -0.056 0.000 0.756 23 E HN 0.469 nan 8.360 nan 0.000 0.459 24 L N 0.322 121.469 121.223 -0.128 0.000 2.056 24 L HA -0.088 4.252 4.340 -0.002 0.000 0.207 24 L C 2.482 179.262 176.870 -0.150 0.000 1.078 24 L CA 1.063 55.848 54.840 -0.093 0.000 0.749 24 L CB -0.478 41.563 42.059 -0.030 0.000 0.901 24 L HN 0.048 nan 8.230 nan 0.000 0.433 25 A N 0.117 122.804 122.820 -0.221 0.000 1.933 25 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 25 A C 2.382 179.691 177.584 -0.458 0.000 1.175 25 A CA 1.880 53.773 52.037 -0.240 0.000 0.628 25 A CB -0.412 18.499 19.000 -0.148 0.000 0.814 25 A HN 0.328 nan 8.150 nan 0.000 0.444 26 K N -0.223 119.646 120.400 -0.885 0.000 2.097 26 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 26 K C 1.891 178.340 176.600 -0.253 0.000 1.050 26 K CA 1.113 56.925 56.287 -0.793 0.000 0.938 26 K CB -0.286 31.753 32.500 -0.767 0.000 0.718 26 K HN 0.352 nan 8.250 nan 0.000 0.442 27 A N -0.086 122.618 122.820 -0.194 0.000 2.168 27 A HA 0.114 4.433 4.320 -0.002 0.000 0.215 27 A C 1.436 178.986 177.584 -0.057 0.000 1.152 27 A CA 1.212 53.197 52.037 -0.085 0.000 0.716 27 A CB -0.360 18.605 19.000 -0.059 0.000 0.794 27 A HN 0.609 nan 8.150 nan 0.000 0.465 28 G N -2.941 105.819 108.800 -0.067 0.000 2.205 28 G HA2 0.214 4.173 3.960 -0.002 0.000 0.180 28 G HA3 0.214 4.173 3.960 -0.002 0.000 0.180 28 G C 0.307 175.196 174.900 -0.020 0.000 1.004 28 G CA 0.084 45.168 45.100 -0.027 0.000 0.670 28 G HN 1.440 nan 8.290 nan 0.000 0.496 29 A N 0.213 123.017 122.820 -0.028 0.000 2.293 29 A HA 0.652 4.972 4.320 -0.002 0.000 0.302 29 A C -0.089 177.507 177.584 0.020 0.000 1.119 29 A CA -0.246 51.787 52.037 -0.007 0.000 0.823 29 A CB 0.604 19.601 19.000 -0.006 0.000 1.097 29 A HN 0.163 nan 8.150 nan 0.000 0.491 30 D N 0.279 120.707 120.400 0.047 0.000 2.304 30 D HA 0.436 5.075 4.640 -0.002 0.000 0.247 30 D C 0.032 176.397 176.300 0.110 0.000 1.089 30 D CA 0.328 54.384 54.000 0.093 0.000 0.910 30 D CB 1.607 42.494 40.800 0.145 0.000 1.199 30 D HN 0.538 nan 8.370 nan 0.000 0.426 31 V N -1.395 118.605 119.914 0.143 0.000 3.078 31 V HA 0.669 4.788 4.120 -0.002 0.000 0.311 31 V C -0.645 175.584 176.094 0.225 0.000 1.138 31 V CA -0.888 61.500 62.300 0.146 0.000 1.007 31 V CB 2.090 33.976 31.823 0.105 0.000 1.045 31 V HN 0.193 nan 8.190 nan 0.000 0.432 32 V N 4.684 124.711 119.914 0.188 0.000 2.376 32 V HA 0.509 4.628 4.120 -0.002 0.000 0.287 32 V C 0.125 176.357 176.094 0.231 0.000 1.015 32 V CA -0.338 62.091 62.300 0.215 0.000 0.834 32 V CB 1.217 33.091 31.823 0.086 0.000 1.001 32 V HN 0.937 nan 8.190 nan 0.000 0.428 33 I N 2.635 123.370 120.570 0.275 0.000 2.783 33 I HA 0.713 4.882 4.170 -0.002 0.000 0.312 33 I C -0.249 176.078 176.117 0.350 0.000 0.988 33 I CA -0.296 61.175 61.300 0.284 0.000 1.182 33 I CB 1.741 39.897 38.000 0.260 0.000 1.368 33 I HN 0.641 nan 8.210 nan 0.000 0.511 34 N N 1.809 120.668 118.700 0.265 0.000 2.494 34 N HA 0.722 5.461 4.740 -0.002 0.000 0.270 34 N C -0.831 174.749 175.510 0.116 0.000 1.285 34 N CA 0.295 53.425 53.050 0.133 0.000 0.812 34 N CB 2.481 40.851 38.487 -0.196 0.000 1.557 34 N HN 1.226 nan 8.380 nan 0.000 0.487 35 G N 0.284 109.137 108.800 0.089 0.000 2.369 35 G HA2 0.162 4.121 3.960 -0.002 0.000 0.295 35 G HA3 0.162 4.121 3.960 -0.002 0.000 0.295 35 G C -1.674 173.322 174.900 0.159 0.000 1.298 35 G CA -0.903 44.153 45.100 -0.073 0.000 0.940 35 G HN 0.404 nan 8.290 nan 0.000 0.536 36 F N 0.365 120.364 119.950 0.083 0.000 2.452 36 F HA 0.762 5.288 4.527 -0.002 0.000 0.353 36 F C 1.166 176.983 175.800 0.028 0.000 1.089 36 F CA 0.106 58.145 58.000 0.064 0.000 1.080 36 F CB 1.901 40.924 39.000 0.039 0.000 1.399 36 F HN 1.541 nan 8.300 nan 0.000 0.492 37 G N 0.607 109.548 108.800 0.236 0.000 2.408 37 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.682 37 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.682 37 G C -1.858 173.067 174.900 0.041 0.000 1.303 37 G CA -1.217 43.943 45.100 0.100 0.000 0.966 37 G HN 0.479 nan 8.290 nan 0.000 0.560 38 Q N 1.142 120.950 119.800 0.012 0.000 2.274 38 Q HA 0.336 4.676 4.340 -0.002 0.000 0.280 38 Q C -0.604 175.376 176.000 -0.033 0.000 1.047 38 Q CA -0.807 54.992 55.803 -0.006 0.000 0.907 38 Q CB 1.165 29.898 28.738 -0.008 0.000 1.171 38 Q HN 0.333 nan 8.270 nan 0.000 0.381 39 P HA -0.188 nan 4.420 nan 0.000 0.221 39 P C -0.199 177.066 177.300 -0.059 0.000 1.145 39 P CA 1.144 64.211 63.100 -0.055 0.000 0.795 39 P CB 0.587 32.283 31.700 -0.007 0.000 0.775 40 E N 0.549 120.726 120.200 -0.038 0.000 2.015 40 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 40 E C 1.940 178.513 176.600 -0.044 0.000 0.991 40 E CA 1.294 57.674 56.400 -0.032 0.000 0.802 40 E CB -0.840 28.848 29.700 -0.020 0.000 0.759 40 E HN 0.252 nan 8.360 nan 0.000 0.447 41 D N 0.467 120.840 120.400 -0.043 0.000 2.144 41 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 41 D C 2.043 178.299 176.300 -0.072 0.000 0.984 41 D CA 0.879 54.852 54.000 -0.044 0.000 0.834 41 D CB -0.135 40.647 40.800 -0.030 0.000 0.955 41 D HN 0.204 nan 8.370 nan 0.000 0.465 42 I N 0.907 121.404 120.570 -0.123 0.000 2.252 42 I HA -0.184 3.986 4.170 -0.002 0.000 0.245 42 I C 2.492 178.497 176.117 -0.187 0.000 1.102 42 I CA 0.848 62.013 61.300 -0.224 0.000 1.385 42 I CB -0.072 37.654 38.000 -0.457 0.000 1.064 42 I HN -0.131 nan 8.210 nan 0.000 0.414 43 E N 1.092 121.210 120.200 -0.136 0.000 2.150 43 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 43 E C 2.154 178.726 176.600 -0.046 0.000 0.985 43 E CA 0.991 57.347 56.400 -0.073 0.000 0.814 43 E CB -0.089 29.585 29.700 -0.042 0.000 0.752 43 E HN 0.384 nan 8.360 nan 0.000 0.466 44 R N 0.662 121.134 120.500 -0.046 0.000 2.073 44 R HA -0.157 4.183 4.340 -0.002 0.000 0.234 44 R C 2.070 178.355 176.300 -0.024 0.000 1.134 44 R CA 1.713 57.794 56.100 -0.031 0.000 0.952 44 R CB -0.102 30.181 30.300 -0.028 0.000 0.850 44 R HN -0.097 nan 8.270 nan 0.000 0.433 45 E N 0.462 120.646 120.200 -0.026 0.000 2.038 45 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 45 E C 2.013 178.623 176.600 0.017 0.000 1.000 45 E CA 1.485 57.884 56.400 -0.002 0.000 0.803 45 E CB -0.201 29.496 29.700 -0.006 0.000 0.750 45 E HN 0.252 nan 8.360 nan 0.000 0.448 46 R N -0.159 120.345 120.500 0.006 0.000 2.081 46 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 46 R C 2.399 178.709 176.300 0.016 0.000 1.131 46 R CA 1.674 57.795 56.100 0.035 0.000 0.960 46 R CB -0.452 29.877 30.300 0.049 0.000 0.856 46 R HN 0.170 nan 8.270 nan 0.000 0.436 47 S N -0.654 115.043 115.700 -0.005 0.000 2.383 47 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 47 S C 1.669 176.252 174.600 -0.028 0.000 1.026 47 S CA 1.727 59.915 58.200 -0.020 0.000 0.981 47 S CB -0.160 63.026 63.200 -0.024 0.000 0.818 47 S HN 0.478 nan 8.310 nan 0.000 0.472 48 T N 2.882 117.421 114.554 -0.025 0.000 2.746 48 T HA 0.026 4.375 4.350 -0.002 0.000 0.267 48 T C 1.697 176.360 174.700 -0.062 0.000 1.039 48 T CA 1.370 63.437 62.100 -0.055 0.000 1.142 48 T CB -0.397 68.449 68.868 -0.038 0.000 0.866 48 T HN 0.329 nan 8.240 nan 0.000 0.444 49 L N 0.495 121.747 121.223 0.049 0.000 2.079 49 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 49 L C 2.736 179.689 176.870 0.138 0.000 1.081 49 L CA 1.421 56.382 54.840 0.201 0.000 0.752 49 L CB -0.434 41.746 42.059 0.201 0.000 0.896 49 L HN 0.335 nan 8.230 nan 0.000 0.433 50 E N -0.094 120.125 120.200 0.031 0.000 2.028 50 E HA -0.189 4.160 4.350 -0.002 0.000 0.190 50 E C 2.288 178.868 176.600 -0.034 0.000 0.984 50 E CA 1.499 57.897 56.400 -0.002 0.000 0.800 50 E CB 0.110 29.787 29.700 -0.039 0.000 0.758 50 E HN 0.471 nan 8.360 nan 0.000 0.448 51 S N 0.175 115.831 115.700 -0.073 0.000 2.436 51 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 51 S C 1.900 176.398 174.600 -0.169 0.000 1.014 51 S CA 0.883 59.026 58.200 -0.095 0.000 0.950 51 S CB -0.027 63.122 63.200 -0.085 0.000 0.784 51 S HN 0.088 nan 8.310 nan 0.000 0.504 52 K N -0.127 120.087 120.400 -0.311 0.000 2.228 52 K HA 0.134 4.453 4.320 -0.002 0.000 0.202 52 K C 0.446 176.603 176.600 -0.739 0.000 1.051 52 K CA 0.957 56.881 56.287 -0.605 0.000 0.960 52 K CB -0.043 31.901 32.500 -0.926 0.000 0.743 52 K HN 0.460 nan 8.250 nan 0.000 0.458 53 F N -1.008 118.939 119.950 -0.004 0.000 2.767 53 F HA 0.341 4.866 4.527 -0.002 0.000 0.323 53 F C 1.006 176.803 175.800 -0.005 0.000 1.091 53 F CA -0.001 57.998 58.000 -0.002 0.000 1.192 53 F CB 1.038 40.040 39.000 0.003 0.000 1.056 53 F HN 0.095 nan 8.300 nan 0.000 0.571 54 G N 1.817 110.680 108.800 0.104 0.000 2.198 54 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.257 54 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.257 54 G C -0.090 174.849 174.900 0.066 0.000 1.042 54 G CA 0.287 45.424 45.100 0.062 0.000 0.791 54 G HN 0.599 nan 8.290 nan 0.000 0.502 55 V N -4.479 115.484 119.914 0.083 0.000 3.046 55 V HA 0.906 5.025 4.120 -0.002 0.000 0.316 55 V C 0.053 176.151 176.094 0.006 0.000 1.104 55 V CA -2.015 60.319 62.300 0.056 0.000 1.006 55 V CB 2.006 33.876 31.823 0.079 0.000 1.058 55 V HN 0.093 nan 8.190 nan 0.000 0.440 56 K N 1.893 122.280 120.400 -0.021 0.000 2.276 56 K HA 0.749 5.068 4.320 -0.002 0.000 0.283 56 K C -0.213 176.259 176.600 -0.212 0.000 1.044 56 K CA 0.212 56.400 56.287 -0.166 0.000 0.944 56 K CB 1.268 33.697 32.500 -0.118 0.000 1.012 56 K HN 1.161 nan 8.250 nan 0.000 0.472 57 A N 4.214 126.821 122.820 -0.355 0.000 2.335 57 A HA 0.619 4.939 4.320 -0.002 0.000 0.304 57 A C -1.466 175.946 177.584 -0.287 0.000 1.118 57 A CA -0.744 51.188 52.037 -0.175 0.000 0.757 57 A CB 0.518 19.508 19.000 -0.016 0.000 1.188 57 A HN 0.567 nan 8.150 nan 0.000 0.460 58 Y N 0.241 120.598 120.300 0.095 0.000 2.509 58 Y HA 0.599 5.148 4.550 -0.002 0.000 0.341 58 Y C -0.515 175.492 175.900 0.178 0.000 1.038 58 Y CA -1.003 57.162 58.100 0.109 0.000 1.089 58 Y CB 1.526 40.019 38.460 0.055 0.000 1.241 58 Y HN 0.652 nan 8.280 nan 0.000 0.468 59 Y N 2.784 123.220 120.300 0.226 0.000 2.331 59 Y HA 0.679 5.228 4.550 -0.001 0.000 0.334 59 Y C -1.886 174.128 175.900 0.191 0.000 0.960 59 Y CA -1.532 56.677 58.100 0.181 0.000 1.130 59 Y CB 0.814 39.349 38.460 0.126 0.000 1.164 59 Y HN 0.590 nan 8.280 nan 0.000 0.458 60 L N 6.560 127.478 121.223 -0.509 0.000 2.343 60 L HA 0.375 4.714 4.340 -0.002 0.000 0.278 60 L C -0.565 175.972 176.870 -0.554 0.000 0.996 60 L CA -0.884 53.731 54.840 -0.374 0.000 0.831 60 L CB 1.588 43.698 42.059 0.085 0.000 1.232 60 L HN 0.679 nan 8.230 nan 0.000 0.413 61 N N 2.870 121.241 118.700 -0.549 0.000 2.530 61 N HA 0.714 5.454 4.740 -0.002 0.000 0.277 61 N C -0.887 174.579 175.510 -0.072 0.000 1.168 61 N CA 0.013 52.927 53.050 -0.227 0.000 0.979 61 N CB 1.380 39.886 38.487 0.031 0.000 1.141 61 N HN 0.749 nan 8.380 nan 0.000 0.459 62 A N 1.961 124.753 122.820 -0.047 0.000 2.472 62 A HA 0.147 4.466 4.320 -0.002 0.000 0.312 62 A C -1.691 175.867 177.584 -0.043 0.000 1.023 62 A CA -0.836 51.170 52.037 -0.051 0.000 0.938 62 A CB 0.140 19.059 19.000 -0.135 0.000 1.176 62 A HN 0.680 nan 8.150 nan 0.000 0.366 63 D N 3.270 123.737 120.400 0.112 0.000 2.383 63 D HA 0.260 4.899 4.640 -0.002 0.000 0.245 63 D C 1.055 177.364 176.300 0.016 0.000 1.263 63 D CA -0.176 53.937 54.000 0.187 0.000 0.936 63 D CB 0.291 41.252 40.800 0.269 0.000 1.053 63 D HN 0.489 nan 8.370 nan 0.000 0.507 64 L N 2.682 123.846 121.223 -0.098 0.000 2.642 64 L HA -0.139 4.200 4.340 -0.002 0.000 0.236 64 L C 2.118 178.978 176.870 -0.017 0.000 1.169 64 L CA 0.621 55.405 54.840 -0.094 0.000 0.851 64 L CB -0.546 41.417 42.059 -0.160 0.000 0.968 64 L HN 0.351 nan 8.230 nan 0.000 0.453 65 S N -2.509 113.200 115.700 0.016 0.000 2.607 65 S HA -0.074 4.396 4.470 -0.002 0.000 0.224 65 S C 0.715 175.331 174.600 0.027 0.000 0.969 65 S CA -0.087 58.135 58.200 0.037 0.000 0.927 65 S CB -0.210 63.025 63.200 0.060 0.000 0.772 65 S HN 0.358 nan 8.310 nan 0.000 0.533 66 D N 1.092 121.496 120.400 0.006 0.000 2.427 66 D HA 0.577 5.217 4.640 -0.002 0.000 0.226 66 D C 1.165 177.411 176.300 -0.090 0.000 1.076 66 D CA 0.057 54.042 54.000 -0.024 0.000 0.849 66 D CB 1.523 42.318 40.800 -0.007 0.000 1.052 66 D HN 0.124 nan 8.370 nan 0.000 0.515 67 A N 4.154 126.857 122.820 -0.196 0.000 1.881 67 A HA -0.312 4.007 4.320 -0.002 0.000 0.219 67 A C 1.924 179.299 177.584 -0.349 0.000 1.215 67 A CA 1.993 53.697 52.037 -0.556 0.000 0.648 67 A CB -0.523 17.957 19.000 -0.866 0.000 0.832 67 A HN 0.594 nan 8.150 nan 0.000 0.455 68 Q N -0.590 119.092 119.800 -0.196 0.000 2.084 68 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 68 Q C 2.121 178.092 176.000 -0.048 0.000 0.978 68 Q CA 2.250 57.992 55.803 -0.101 0.000 0.844 68 Q CB -0.724 27.979 28.738 -0.059 0.000 0.898 68 Q HN 0.597 nan 8.270 nan 0.000 0.426 69 A N -0.396 122.405 122.820 -0.032 0.000 1.940 69 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 69 A C 2.292 179.908 177.584 0.053 0.000 1.176 69 A CA 2.450 54.493 52.037 0.011 0.000 0.631 69 A CB -1.341 17.664 19.000 0.008 0.000 0.814 69 A HN 0.659 nan 8.150 nan 0.000 0.446 70 T N -2.348 112.223 114.554 0.028 0.000 2.812 70 T HA -0.120 4.230 4.350 -0.002 0.000 0.264 70 T C 1.971 176.761 174.700 0.149 0.000 1.042 70 T CA 1.268 63.431 62.100 0.105 0.000 1.140 70 T CB -0.341 68.566 68.868 0.066 0.000 0.870 70 T HN 0.503 nan 8.240 nan 0.000 0.445 71 R N 1.132 121.661 120.500 0.047 0.000 2.096 71 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 71 R C 2.278 178.588 176.300 0.017 0.000 1.127 71 R CA 1.662 57.774 56.100 0.020 0.000 0.968 71 R CB -0.252 30.036 30.300 -0.020 0.000 0.861 71 R HN 0.476 nan 8.270 nan 0.000 0.440 72 D N -0.063 120.356 120.400 0.032 0.000 2.183 72 D HA -0.145 4.494 4.640 -0.002 0.000 0.203 72 D C 1.528 177.848 176.300 0.034 0.000 0.969 72 D CA 0.771 54.782 54.000 0.019 0.000 0.842 72 D CB -0.129 40.684 40.800 0.023 0.000 0.957 72 D HN 0.099 nan 8.370 nan 0.000 0.484 73 F N 2.479 122.398 119.950 -0.051 0.000 2.075 73 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 73 F C 2.117 177.882 175.800 -0.059 0.000 1.113 73 F CA 1.261 59.227 58.000 -0.057 0.000 1.218 73 F CB -0.559 38.410 39.000 -0.052 0.000 0.984 73 F HN -0.060 nan 8.300 nan 0.000 0.472 74 I N 0.408 120.788 120.570 -0.317 0.000 2.614 74 I HA 0.042 4.211 4.170 -0.002 0.000 0.258 74 I C 2.077 178.017 176.117 -0.294 0.000 1.189 74 I CA 1.545 62.594 61.300 -0.418 0.000 1.462 74 I CB -1.350 36.559 38.000 -0.151 0.000 1.092 74 I HN 0.117 nan 8.210 nan 0.000 0.442 75 A N 1.279 123.983 122.820 -0.193 0.000 1.873 75 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 75 A C 2.377 179.857 177.584 -0.173 0.000 1.186 75 A CA 1.663 53.614 52.037 -0.144 0.000 0.616 75 A CB -0.560 18.387 19.000 -0.088 0.000 0.823 75 A HN 0.487 nan 8.150 nan 0.000 0.442 76 K N -0.352 119.931 120.400 -0.196 0.000 2.025 76 K HA -0.016 4.303 4.320 -0.002 0.000 0.207 76 K C 2.368 178.806 176.600 -0.271 0.000 1.049 76 K CA 1.004 57.175 56.287 -0.193 0.000 0.933 76 K CB -0.335 32.077 32.500 -0.146 0.000 0.714 76 K HN 0.413 nan 8.250 nan 0.000 0.438 77 A N 1.706 124.285 122.820 -0.402 0.000 1.892 77 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 77 A C 2.372 179.770 177.584 -0.309 0.000 1.188 77 A CA 2.115 53.904 52.037 -0.414 0.000 0.631 77 A CB -0.772 17.866 19.000 -0.603 0.000 0.822 77 A HN 0.363 nan 8.150 nan 0.000 0.447 78 A N -0.919 121.746 122.820 -0.259 0.000 2.019 78 A HA -0.145 4.175 4.320 -0.002 0.000 0.219 78 A C 1.998 179.479 177.584 -0.172 0.000 1.164 78 A CA 1.743 53.671 52.037 -0.182 0.000 0.644 78 A CB -0.403 18.512 19.000 -0.143 0.000 0.805 78 A HN 0.704 nan 8.150 nan 0.000 0.449 79 E N -0.373 119.714 120.200 -0.188 0.000 2.051 79 E HA 0.014 4.364 4.350 -0.002 0.000 0.189 79 E C 2.174 178.644 176.600 -0.217 0.000 0.979 79 E CA 0.695 56.997 56.400 -0.163 0.000 0.803 79 E CB -0.173 29.445 29.700 -0.137 0.000 0.761 79 E HN 0.520 nan 8.360 nan 0.000 0.451 80 A N 0.889 123.515 122.820 -0.323 0.000 1.972 80 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 80 A C 2.092 179.262 177.584 -0.690 0.000 1.169 80 A CA 0.930 52.635 52.037 -0.553 0.000 0.635 80 A CB -0.435 18.122 19.000 -0.739 0.000 0.810 80 A HN 0.270 nan 8.150 nan 0.000 0.446 81 L N -1.880 119.070 121.223 -0.455 0.000 2.270 81 L HA 0.163 4.502 4.340 -0.002 0.000 0.210 81 L C 1.768 178.569 176.870 -0.115 0.000 1.104 81 L CA 0.729 55.422 54.840 -0.245 0.000 0.804 81 L CB -0.215 41.758 42.059 -0.143 0.000 0.937 81 L HN 0.586 nan 8.230 nan 0.000 0.450 82 G N -0.363 108.363 108.800 -0.123 0.000 2.130 82 G HA2 -0.010 3.950 3.960 -0.002 0.000 0.216 82 G HA3 -0.010 3.950 3.960 -0.002 0.000 0.216 82 G C 0.353 175.217 174.900 -0.060 0.000 0.999 82 G CA -0.063 44.993 45.100 -0.073 0.000 0.686 82 G HN 0.785 nan 8.290 nan 0.000 0.515 83 G N -1.459 107.297 108.800 -0.072 0.000 2.345 83 G HA2 0.553 4.512 3.960 -0.002 0.000 0.285 83 G HA3 0.553 4.512 3.960 -0.002 0.000 0.285 83 G C -1.649 173.219 174.900 -0.053 0.000 1.297 83 G CA -0.178 44.890 45.100 -0.053 0.000 0.875 83 G HN 1.283 nan 8.290 nan 0.000 0.506 84 L N 0.804 122.012 121.223 -0.024 0.000 2.753 84 L HA 0.381 4.720 4.340 -0.002 0.000 0.259 84 L C -0.541 176.359 176.870 0.049 0.000 0.958 84 L CA -0.629 54.205 54.840 -0.010 0.000 0.955 84 L CB 1.597 43.632 42.059 -0.040 0.000 1.317 84 L HN 0.746 nan 8.230 nan 0.000 0.436 85 D N 3.787 124.241 120.400 0.091 0.000 2.431 85 D HA 0.307 4.946 4.640 -0.002 0.000 0.227 85 D C 0.283 176.749 176.300 0.276 0.000 1.030 85 D CA 0.641 54.783 54.000 0.236 0.000 0.897 85 D CB 1.634 42.551 40.800 0.194 0.000 1.058 85 D HN 0.261 nan 8.370 nan 0.000 0.500 86 I N 1.718 122.386 120.570 0.163 0.000 2.466 86 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 86 I C -1.275 174.877 176.117 0.057 0.000 1.026 86 I CA -0.934 60.438 61.300 0.119 0.000 1.078 86 I CB 2.737 40.816 38.000 0.131 0.000 1.249 86 I HN -0.180 nan 8.210 nan 0.000 0.429 87 L N 8.216 129.457 121.223 0.031 0.000 2.356 87 L HA 0.655 4.994 4.340 -0.002 0.000 0.277 87 L C -1.178 175.707 176.870 0.025 0.000 0.996 87 L CA -0.415 54.441 54.840 0.027 0.000 0.822 87 L CB 1.867 43.933 42.059 0.011 0.000 1.256 87 L HN 0.323 nan 8.230 nan 0.000 0.413 88 V N 4.624 124.564 119.914 0.042 0.000 2.326 88 V HA 0.402 4.521 4.120 -0.002 0.000 0.281 88 V C -0.335 175.782 176.094 0.039 0.000 1.015 88 V CA -0.588 61.732 62.300 0.033 0.000 0.823 88 V CB 1.106 32.951 31.823 0.037 0.000 1.009 88 V HN 0.804 nan 8.190 nan 0.000 0.436 89 N N 3.653 122.366 118.700 0.022 0.000 2.482 89 N HA 0.175 4.914 4.740 -0.002 0.000 0.242 89 N C 0.834 176.345 175.510 0.002 0.000 1.100 89 N CA -0.252 52.809 53.050 0.017 0.000 0.946 89 N CB 0.482 38.975 38.487 0.009 0.000 1.227 89 N HN 0.722 nan 8.380 nan 0.000 0.508 90 N N 2.103 120.805 118.700 0.003 0.000 2.510 90 N HA 0.109 4.848 4.740 -0.002 0.000 0.186 90 N C 0.047 175.551 175.510 -0.010 0.000 1.051 90 N CA -0.163 52.888 53.050 0.001 0.000 0.877 90 N CB 0.314 38.809 38.487 0.014 0.000 1.183 90 N HN 0.466 nan 8.380 nan 0.000 0.443 91 A N 0.030 122.828 122.820 -0.036 0.000 2.591 91 A HA 0.443 4.762 4.320 -0.002 0.000 0.244 91 A C 0.549 178.117 177.584 -0.028 0.000 1.031 91 A CA 0.909 52.910 52.037 -0.061 0.000 0.767 91 A CB -0.833 18.091 19.000 -0.126 0.000 0.942 91 A HN 0.485 nan 8.150 nan 0.000 0.514 92 G N 1.131 109.934 108.800 0.006 0.000 2.703 92 G HA2 0.605 4.564 3.960 -0.002 0.000 0.294 92 G HA3 0.605 4.564 3.960 -0.002 0.000 0.294 92 G C -0.725 174.242 174.900 0.112 0.000 1.451 92 G CA -0.146 44.990 45.100 0.060 0.000 0.869 92 G HN 1.455 nan 8.290 nan 0.000 0.516 93 I N -2.420 118.245 120.570 0.158 0.000 3.108 93 I HA 0.830 4.999 4.170 -0.002 0.000 0.312 93 I C -1.141 175.132 176.117 0.261 0.000 1.095 93 I CA -1.178 60.227 61.300 0.175 0.000 1.000 93 I CB 2.607 40.690 38.000 0.138 0.000 1.229 93 I HN 0.339 nan 8.210 nan 0.000 0.454 94 Q N 1.486 121.406 119.800 0.199 0.000 2.379 94 Q HA 0.464 4.803 4.340 -0.002 0.000 0.278 94 Q C -1.934 174.189 176.000 0.206 0.000 1.068 94 Q CA -0.689 55.217 55.803 0.173 0.000 0.816 94 Q CB 2.890 31.617 28.738 -0.018 0.000 1.387 94 Q HN 0.863 nan 8.270 nan 0.000 0.413 95 H N -0.259 118.892 119.070 0.134 0.000 2.966 95 H HA 0.481 5.036 4.556 -0.001 0.000 0.347 95 H C -1.443 173.946 175.328 0.101 0.000 1.048 95 H CA 0.012 56.093 56.048 0.054 0.000 1.295 95 H CB 1.460 31.194 29.762 -0.047 0.000 1.744 95 H HN 0.368 nan 8.280 nan 0.000 0.513 96 T N 3.971 118.244 114.554 -0.468 0.000 2.758 96 T HA 0.803 5.152 4.350 -0.002 0.000 0.285 96 T C -0.977 173.533 174.700 -0.316 0.000 0.981 96 T CA 0.130 62.097 62.100 -0.221 0.000 0.965 96 T CB 0.603 69.398 68.868 -0.122 0.000 0.927 96 T HN 0.802 nan 8.240 nan 0.000 0.448 97 A N 5.210 128.028 122.820 -0.003 0.000 2.586 97 A HA 0.684 5.003 4.320 -0.002 0.000 0.296 97 A C -3.137 174.613 177.584 0.276 0.000 1.040 97 A CA -1.424 50.642 52.037 0.049 0.000 0.701 97 A CB 0.846 19.792 19.000 -0.090 0.000 1.277 97 A HN 0.497 nan 8.150 nan 0.000 0.413 98 P HA 0.295 nan 4.420 nan 0.000 0.272 98 P C 0.966 178.408 177.300 0.236 0.000 1.223 98 P CA -0.148 63.056 63.100 0.173 0.000 0.784 98 P CB 0.554 32.313 31.700 0.099 0.000 0.923 99 I N 1.401 122.068 120.570 0.162 0.000 2.113 99 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 99 I C 2.321 178.511 176.117 0.121 0.000 1.064 99 I CA 2.007 63.378 61.300 0.117 0.000 1.320 99 I CB -0.745 37.262 38.000 0.012 0.000 1.028 99 I HN 0.498 nan 8.210 nan 0.000 0.406 100 E N 1.317 121.564 120.200 0.078 0.000 2.401 100 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 100 E C 1.058 177.706 176.600 0.080 0.000 1.023 100 E CA 1.307 57.741 56.400 0.057 0.000 0.859 100 E CB -0.294 29.427 29.700 0.035 0.000 0.780 100 E HN 0.666 nan 8.360 nan 0.000 0.523 101 E N -0.495 119.780 120.200 0.125 0.000 2.562 101 E HA 0.153 4.502 4.350 -0.002 0.000 0.214 101 E C -0.635 176.058 176.600 0.155 0.000 0.979 101 E CA -0.523 55.944 56.400 0.111 0.000 1.002 101 E CB 0.233 29.982 29.700 0.082 0.000 1.048 101 E HN 0.067 nan 8.360 nan 0.000 0.488 102 F N 3.210 123.215 119.950 0.091 0.000 2.533 102 F HA 0.120 4.646 4.527 -0.002 0.000 0.378 102 F C -2.007 173.861 175.800 0.114 0.000 1.070 102 F CA -2.180 55.911 58.000 0.151 0.000 1.172 102 F CB 0.490 39.592 39.000 0.168 0.000 1.085 102 F HN -0.155 nan 8.300 nan 0.000 0.552 103 P HA -0.074 nan 4.420 nan 0.000 0.265 103 P C 0.795 178.214 177.300 0.199 0.000 1.193 103 P CA 0.030 63.148 63.100 0.030 0.000 0.765 103 P CB 0.749 32.358 31.700 -0.152 0.000 0.823 104 V N 1.276 121.288 119.914 0.163 0.000 2.407 104 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 104 V C 1.431 177.670 176.094 0.242 0.000 1.055 104 V CA 2.268 64.694 62.300 0.210 0.000 1.049 104 V CB -1.585 30.305 31.823 0.111 0.000 0.662 104 V HN 0.516 nan 8.190 nan 0.000 0.455 105 D N 0.005 120.484 120.400 0.132 0.000 2.178 105 D HA -0.180 4.459 4.640 -0.002 0.000 0.201 105 D C 1.965 178.327 176.300 0.103 0.000 0.980 105 D CA 1.113 55.172 54.000 0.097 0.000 0.842 105 D CB -0.370 40.450 40.800 0.032 0.000 0.948 105 D HN 0.315 nan 8.370 nan 0.000 0.472 106 K N 0.108 120.554 120.400 0.077 0.000 2.062 106 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 106 K C 1.882 178.700 176.600 0.364 0.000 1.051 106 K CA 0.769 57.093 56.287 0.062 0.000 0.941 106 K CB -0.862 31.429 32.500 -0.348 0.000 0.719 106 K HN 0.479 nan 8.250 nan 0.000 0.440 107 W N 2.868 124.395 121.300 0.378 0.000 2.355 107 W HA -0.202 4.457 4.660 -0.002 0.000 0.309 107 W C 1.233 177.837 176.519 0.141 0.000 1.206 107 W CA 1.351 58.865 57.345 0.282 0.000 1.284 107 W CB -0.377 29.187 29.460 0.173 0.000 1.145 107 W HN 0.097 nan 8.180 nan 0.000 0.502 108 N N 1.103 119.935 118.700 0.221 0.000 2.120 108 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 108 N C 1.995 177.499 175.510 -0.011 0.000 1.024 108 N CA 2.356 55.451 53.050 0.074 0.000 0.852 108 N CB -1.037 37.548 38.487 0.163 0.000 1.003 108 N HN 0.214 nan 8.380 nan 0.000 0.424 109 A N 1.423 124.268 122.820 0.041 0.000 1.908 109 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 109 A C 2.351 179.939 177.584 0.006 0.000 1.181 109 A CA 0.983 53.041 52.037 0.035 0.000 0.627 109 A CB -0.654 18.380 19.000 0.057 0.000 0.818 109 A HN 0.218 nan 8.150 nan 0.000 0.445 110 I N -0.950 119.617 120.570 -0.005 0.000 2.252 110 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 110 I C 2.189 178.210 176.117 -0.160 0.000 1.102 110 I CA 1.061 62.342 61.300 -0.031 0.000 1.385 110 I CB -0.316 37.706 38.000 0.036 0.000 1.064 110 I HN 0.220 nan 8.210 nan 0.000 0.414 111 I N 1.159 121.538 120.570 -0.318 0.000 2.252 111 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 111 I C 2.691 178.717 176.117 -0.152 0.000 1.102 111 I CA 1.516 62.613 61.300 -0.338 0.000 1.385 111 I CB -0.844 36.849 38.000 -0.511 0.000 1.064 111 I HN 0.118 nan 8.210 nan 0.000 0.414 112 A N -0.315 122.452 122.820 -0.088 0.000 1.902 112 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 112 A C 2.244 179.837 177.584 0.015 0.000 1.181 112 A CA 1.882 53.917 52.037 -0.003 0.000 0.623 112 A CB -0.795 18.217 19.000 0.021 0.000 0.818 112 A HN 0.384 nan 8.150 nan 0.000 0.443 113 L N -0.469 120.749 121.223 -0.007 0.000 2.130 113 L HA 0.116 4.456 4.340 -0.002 0.000 0.200 113 L C 1.565 178.420 176.870 -0.025 0.000 1.075 113 L CA 1.984 56.821 54.840 -0.005 0.000 0.768 113 L CB -0.699 41.361 42.059 0.001 0.000 0.933 113 L HN 0.267 nan 8.230 nan 0.000 0.451 114 N N -0.802 117.867 118.700 -0.052 0.000 2.381 114 N HA -0.091 4.648 4.740 -0.002 0.000 0.182 114 N C 1.332 176.780 175.510 -0.103 0.000 1.025 114 N CA 1.477 54.473 53.050 -0.090 0.000 0.888 114 N CB 0.060 38.461 38.487 -0.142 0.000 0.965 114 N HN 0.357 nan 8.380 nan 0.000 0.438 115 L N -1.192 119.977 121.223 -0.091 0.000 2.738 115 L HA 0.321 4.660 4.340 -0.002 0.000 0.175 115 L C 1.775 178.635 176.870 -0.017 0.000 1.125 115 L CA 0.882 55.675 54.840 -0.078 0.000 0.857 115 L CB -0.805 41.179 42.059 -0.124 0.000 1.300 115 L HN -0.150 nan 8.230 nan 0.000 0.499 116 S N 0.781 116.484 115.700 0.004 0.000 2.365 116 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 116 S C 2.039 176.757 174.600 0.197 0.000 1.039 116 S CA 1.525 59.782 58.200 0.094 0.000 1.033 116 S CB -0.770 62.520 63.200 0.151 0.000 0.887 116 S HN 0.630 nan 8.310 nan 0.000 0.447 117 A N 0.936 123.853 122.820 0.162 0.000 1.978 117 A HA -0.067 4.252 4.320 -0.002 0.000 0.220 117 A C 2.286 179.931 177.584 0.102 0.000 1.170 117 A CA 1.488 53.617 52.037 0.154 0.000 0.636 117 A CB -0.797 18.238 19.000 0.060 0.000 0.810 117 A HN 0.369 nan 8.150 nan 0.000 0.448 118 V N -1.205 118.747 119.914 0.063 0.000 2.427 118 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 118 V C 2.226 178.350 176.094 0.049 0.000 1.051 118 V CA 1.969 64.292 62.300 0.038 0.000 1.048 118 V CB -0.954 30.877 31.823 0.013 0.000 0.666 118 V HN 0.687 nan 8.190 nan 0.000 0.456 119 F N 0.799 120.682 119.950 -0.112 0.000 2.084 119 F HA -0.145 4.381 4.527 -0.002 0.000 0.296 119 F C 2.572 178.269 175.800 -0.172 0.000 1.111 119 F CA 1.869 59.759 58.000 -0.184 0.000 1.224 119 F CB -0.626 38.189 39.000 -0.309 0.000 0.991 119 F HN 0.218 nan 8.300 nan 0.000 0.471 120 H N -0.061 118.856 119.070 -0.254 0.000 2.353 120 H HA -0.020 4.535 4.556 -0.002 0.000 0.300 120 H C 2.534 177.729 175.328 -0.222 0.000 1.090 120 H CA 1.314 57.154 56.048 -0.346 0.000 1.327 120 H CB -1.172 28.539 29.762 -0.084 0.000 1.383 120 H HN 0.461 nan 8.280 nan 0.000 0.508 121 G N 0.148 108.959 108.800 0.018 0.000 2.446 121 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 121 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 121 G C 1.829 176.702 174.900 -0.046 0.000 1.168 121 G CA 1.537 46.652 45.100 0.026 0.000 0.771 121 G HN 0.356 nan 8.290 nan 0.000 0.551 122 T N 1.631 116.131 114.554 -0.090 0.000 2.746 122 T HA 0.042 4.391 4.350 -0.002 0.000 0.267 122 T C 2.827 177.436 174.700 -0.151 0.000 1.039 122 T CA 1.475 63.515 62.100 -0.101 0.000 1.142 122 T CB -0.398 68.424 68.868 -0.077 0.000 0.866 122 T HN 0.385 nan 8.240 nan 0.000 0.444 123 A N 1.609 124.259 122.820 -0.284 0.000 1.883 123 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 123 A C 2.619 180.109 177.584 -0.157 0.000 1.186 123 A CA 2.024 53.887 52.037 -0.291 0.000 0.624 123 A CB -1.137 17.550 19.000 -0.521 0.000 0.822 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 A N -0.826 121.919 122.820 -0.126 0.000 2.014 124 A HA 0.317 4.636 4.320 -0.002 0.000 0.218 124 A C 2.363 179.905 177.584 -0.071 0.000 1.163 124 A CA 1.716 53.705 52.037 -0.080 0.000 0.652 124 A CB -0.669 18.297 19.000 -0.057 0.000 0.808 124 A HN 0.984 nan 8.150 nan 0.000 0.449 125 A N -0.333 122.446 122.820 -0.069 0.000 1.935 125 A HA 0.164 4.483 4.320 -0.002 0.000 0.214 125 A C 2.062 179.615 177.584 -0.050 0.000 1.178 125 A CA 0.909 52.912 52.037 -0.057 0.000 0.640 125 A CB -0.475 18.497 19.000 -0.047 0.000 0.825 125 A HN 0.418 nan 8.150 nan 0.000 0.447 126 L N -0.295 120.893 121.223 -0.058 0.000 2.013 126 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 126 L C -0.434 176.414 176.870 -0.038 0.000 1.073 126 L CA 1.933 56.743 54.840 -0.049 0.000 0.753 126 L CB -1.461 40.565 42.059 -0.054 0.000 0.890 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 P HA -0.204 nan 4.420 nan 0.000 0.216 127 P C 1.762 179.048 177.300 -0.023 0.000 1.153 127 P CA 1.583 64.665 63.100 -0.029 0.000 0.858 127 P CB 0.017 31.697 31.700 -0.032 0.000 0.789 128 I N -1.941 118.613 120.570 -0.026 0.000 2.179 128 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 128 I C 2.363 178.480 176.117 0.000 0.000 1.088 128 I CA 1.676 62.965 61.300 -0.019 0.000 1.357 128 I CB -0.589 37.394 38.000 -0.029 0.000 1.051 128 I HN -0.073 nan 8.210 nan 0.000 0.409 129 M N -0.310 119.291 119.600 0.002 0.000 2.175 129 M HA -0.209 4.271 4.480 -0.002 0.000 0.264 129 M C 2.296 178.606 176.300 0.017 0.000 1.063 129 M CA 1.682 56.996 55.300 0.023 0.000 1.119 129 M CB -0.417 32.182 32.600 -0.000 0.000 1.377 129 M HN 0.233 nan 8.290 nan 0.000 0.415 130 Q N 0.251 120.048 119.800 -0.004 0.000 2.119 130 Q HA -0.172 4.167 4.340 -0.002 0.000 0.201 130 Q C 2.040 178.043 176.000 0.005 0.000 0.972 130 Q CA 1.271 57.070 55.803 -0.006 0.000 0.847 130 Q CB -0.098 28.630 28.738 -0.016 0.000 0.903 130 Q HN 0.419 nan 8.270 nan 0.000 0.433 131 K N 0.589 120.992 120.400 0.005 0.000 2.155 131 K HA -0.162 4.157 4.320 -0.002 0.000 0.203 131 K C 1.857 178.468 176.600 0.019 0.000 1.052 131 K CA 1.135 57.425 56.287 0.007 0.000 0.948 131 K CB 0.223 32.722 32.500 -0.001 0.000 0.728 131 K HN 0.204 nan 8.250 nan 0.000 0.448 132 Q N -1.134 118.687 119.800 0.035 0.000 2.137 132 Q HA 0.055 4.394 4.340 -0.002 0.000 0.198 132 Q C 0.948 176.998 176.000 0.084 0.000 0.960 132 Q CA 0.896 56.733 55.803 0.057 0.000 0.847 132 Q CB 0.432 29.221 28.738 0.085 0.000 0.915 132 Q HN 0.546 nan 8.270 nan 0.000 0.448 133 G N 0.088 108.939 108.800 0.084 0.000 2.132 133 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.234 133 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.234 133 G C -0.828 174.173 174.900 0.168 0.000 0.989 133 G CA 0.161 45.313 45.100 0.087 0.000 0.676 133 G HN 0.316 nan 8.290 nan 0.000 0.522 134 W N -0.779 120.503 121.300 -0.030 0.000 3.479 134 W HA 0.552 5.211 4.660 -0.002 0.000 0.304 134 W C 0.012 176.509 176.519 -0.037 0.000 1.243 134 W CA 0.402 57.727 57.345 -0.034 0.000 1.202 134 W CB 1.493 30.934 29.460 -0.033 0.000 1.346 134 W HN 0.926 nan 8.180 nan 0.000 0.539 135 G N 3.477 111.995 108.800 -0.469 0.000 2.489 135 G HA2 0.632 4.591 3.960 -0.002 0.000 0.291 135 G HA3 0.632 4.591 3.960 -0.002 0.000 0.291 135 G C -2.212 172.306 174.900 -0.637 0.000 1.487 135 G CA -1.133 43.783 45.100 -0.306 0.000 0.795 135 G HN 0.275 nan 8.290 nan 0.000 0.513 136 R N 0.193 120.505 120.500 -0.313 0.000 2.510 136 R HA 0.429 4.768 4.340 -0.002 0.000 0.287 136 R C -1.248 174.982 176.300 -0.116 0.000 1.084 136 R CA -0.614 55.328 56.100 -0.264 0.000 0.934 136 R CB 1.757 31.934 30.300 -0.205 0.000 1.201 136 R HN 0.518 nan 8.270 nan 0.000 0.431 137 I N 5.050 125.553 120.570 -0.113 0.000 2.382 137 I HA 0.436 4.605 4.170 -0.002 0.000 0.285 137 I C 0.007 176.089 176.117 -0.059 0.000 1.007 137 I CA -0.607 60.653 61.300 -0.066 0.000 1.142 137 I CB 1.554 39.516 38.000 -0.063 0.000 1.289 137 I HN 0.384 nan 8.210 nan 0.000 0.453 138 I N 6.315 126.863 120.570 -0.036 0.000 2.354 138 I HA 0.284 4.453 4.170 -0.002 0.000 0.286 138 I C -0.301 175.804 176.117 -0.021 0.000 1.007 138 I CA -0.325 60.958 61.300 -0.029 0.000 1.167 138 I CB 0.841 38.832 38.000 -0.015 0.000 1.320 138 I HN 0.546 nan 8.210 nan 0.000 0.458 139 N N 6.890 125.572 118.700 -0.030 0.000 2.426 139 N HA 0.371 5.110 4.740 -0.002 0.000 0.275 139 N C -0.649 174.839 175.510 -0.037 0.000 1.019 139 N CA -0.728 52.302 53.050 -0.032 0.000 0.941 139 N CB 1.579 40.041 38.487 -0.042 0.000 1.123 139 N HN 0.384 nan 8.380 nan 0.000 0.486 140 I N 2.853 123.405 120.570 -0.031 0.000 2.278 140 I HA 0.165 4.335 4.170 -0.002 0.000 0.296 140 I C 0.970 177.054 176.117 -0.056 0.000 1.121 140 I CA 0.087 61.369 61.300 -0.031 0.000 1.267 140 I CB -0.540 37.456 38.000 -0.007 0.000 1.447 140 I HN 0.617 nan 8.210 nan 0.000 0.509 141 A N 5.205 127.977 122.820 -0.080 0.000 3.893 141 A HA 0.758 5.077 4.320 -0.002 0.000 0.178 141 A C 0.572 178.084 177.584 -0.120 0.000 1.767 141 A CA 0.229 52.194 52.037 -0.120 0.000 1.675 141 A CB 0.540 19.458 19.000 -0.136 0.000 1.358 141 A HN 0.605 nan 8.150 nan 0.000 0.477 142 S N -5.142 110.463 115.700 -0.159 0.000 2.656 142 S HA 0.439 4.908 4.470 -0.002 0.000 0.265 142 S C 0.332 174.728 174.600 -0.340 0.000 1.110 142 S CA 0.663 58.746 58.200 -0.195 0.000 0.821 142 S CB 0.267 63.440 63.200 -0.044 0.000 1.099 142 S HN 1.801 nan 8.310 nan 0.000 0.471 143 A N 0.515 122.961 122.820 -0.623 0.000 2.067 143 A HA 0.106 4.425 4.320 -0.002 0.000 0.219 143 A C 1.178 178.381 177.584 -0.634 0.000 1.158 143 A CA 1.537 53.058 52.037 -0.860 0.000 0.661 143 A CB -1.050 16.872 19.000 -1.797 0.000 0.801 143 A HN 0.856 nan 8.150 nan 0.000 0.452 144 H N -1.251 117.628 119.070 -0.318 0.000 2.547 144 H HA 0.190 4.745 4.556 -0.002 0.000 0.274 144 H C 1.836 177.159 175.328 -0.007 0.000 1.024 144 H CA 0.213 56.236 56.048 -0.042 0.000 1.155 144 H CB 0.270 30.122 29.762 0.150 0.000 1.344 144 H HN 0.490 nan 8.280 nan 0.000 0.598 145 G N -0.602 108.101 108.800 -0.160 0.000 2.921 145 G HA2 0.063 4.022 3.960 -0.002 0.000 0.213 145 G HA3 0.063 4.022 3.960 -0.002 0.000 0.213 145 G C 1.023 175.413 174.900 -0.851 0.000 1.143 145 G CA -0.034 44.837 45.100 -0.381 0.000 0.764 145 G HN 0.276 nan 8.290 nan 0.000 0.542 146 L N -0.206 120.713 121.223 -0.507 0.000 2.653 146 L HA 0.312 4.651 4.340 -0.002 0.000 0.230 146 L C 0.622 177.461 176.870 -0.053 0.000 1.055 146 L CA 0.052 54.680 54.840 -0.353 0.000 0.880 146 L CB 0.638 42.565 42.059 -0.220 0.000 1.195 146 L HN 0.104 nan 8.230 nan 0.000 0.492 147 V N -3.364 116.597 119.914 0.078 0.000 3.158 147 V HA 0.960 5.079 4.120 -0.002 0.000 0.311 147 V C -0.569 175.751 176.094 0.377 0.000 1.181 147 V CA -0.693 61.747 62.300 0.234 0.000 1.054 147 V CB 1.575 33.514 31.823 0.193 0.000 1.085 147 V HN -0.031 nan 8.190 nan 0.000 0.446 148 A N 0.295 123.308 122.820 0.321 0.000 2.344 148 A HA 0.997 5.317 4.320 -0.002 0.000 0.307 148 A C -0.214 177.577 177.584 0.346 0.000 1.151 148 A CA -0.596 51.626 52.037 0.309 0.000 0.842 148 A CB 1.752 20.833 19.000 0.135 0.000 1.350 148 A HN 1.232 nan 8.150 nan 0.000 0.459 149 S N -1.121 114.722 115.700 0.238 0.000 2.556 149 S HA 0.542 5.011 4.470 -0.002 0.000 0.271 149 S C -0.494 174.171 174.600 0.109 0.000 1.135 149 S CA -0.265 58.062 58.200 0.212 0.000 0.858 149 S CB 1.586 64.972 63.200 0.310 0.000 1.114 149 S HN 1.636 nan 8.310 nan 0.000 0.468 150 V N 1.864 121.842 119.914 0.106 0.000 2.740 150 V HA 0.385 4.504 4.120 -0.002 0.000 0.303 150 V C 0.358 176.502 176.094 0.084 0.000 1.054 150 V CA -0.348 62.001 62.300 0.082 0.000 1.106 150 V CB -0.249 31.619 31.823 0.074 0.000 0.957 150 V HN 0.989 nan 8.190 nan 0.000 0.486 151 N N 1.940 120.696 118.700 0.094 0.000 2.782 151 N HA -0.183 4.556 4.740 -0.002 0.000 0.251 151 N C 0.105 175.720 175.510 0.176 0.000 1.101 151 N CA 1.465 54.599 53.050 0.139 0.000 0.764 151 N CB -1.223 37.328 38.487 0.108 0.000 1.122 151 N HN 0.975 nan 8.380 nan 0.000 0.561 152 K N -0.313 120.152 120.400 0.108 0.000 2.972 152 K HA 0.185 4.504 4.320 -0.002 0.000 0.209 152 K C 1.231 177.864 176.600 0.056 0.000 1.128 152 K CA 0.419 56.767 56.287 0.102 0.000 1.024 152 K CB 0.572 33.039 32.500 -0.054 0.000 0.754 152 K HN 0.253 nan 8.250 nan 0.000 0.454 153 S N 0.275 115.963 115.700 -0.021 0.000 2.359 153 S HA -0.273 4.196 4.470 -0.002 0.000 0.223 153 S C 2.192 176.778 174.600 -0.023 0.000 1.039 153 S CA 1.427 59.591 58.200 -0.060 0.000 1.042 153 S CB -0.233 62.890 63.200 -0.129 0.000 0.915 153 S HN 0.354 nan 8.310 nan 0.000 0.439 154 A N 0.468 123.170 122.820 -0.196 0.000 1.898 154 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 154 A C 2.114 179.622 177.584 -0.126 0.000 1.181 154 A CA 1.491 53.399 52.037 -0.214 0.000 0.620 154 A CB -1.233 17.625 19.000 -0.236 0.000 0.819 154 A HN 0.679 nan 8.150 nan 0.000 0.442 155 Y N 0.448 120.701 120.300 -0.077 0.000 2.163 155 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 155 Y C 2.398 178.275 175.900 -0.038 0.000 1.136 155 Y CA 2.043 60.121 58.100 -0.036 0.000 1.147 155 Y CB -0.219 38.250 38.460 0.015 0.000 0.987 155 Y HN 0.065 nan 8.280 nan 0.000 0.509 156 V N 0.400 120.391 119.914 0.128 0.000 2.407 156 V HA -0.336 3.784 4.120 -0.002 0.000 0.248 156 V C 2.608 178.711 176.094 0.015 0.000 1.055 156 V CA 1.746 64.104 62.300 0.097 0.000 1.049 156 V CB -1.539 30.319 31.823 0.058 0.000 0.662 156 V HN 0.574 nan 8.190 nan 0.000 0.455 157 A N 0.014 122.800 122.820 -0.056 0.000 1.877 157 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 157 A C 2.444 179.975 177.584 -0.089 0.000 1.186 157 A CA 2.066 54.062 52.037 -0.067 0.000 0.620 157 A CB -0.803 18.194 19.000 -0.005 0.000 0.822 157 A HN 0.556 nan 8.150 nan 0.000 0.443 158 A N -0.282 122.426 122.820 -0.187 0.000 1.858 158 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 158 A C 2.100 179.577 177.584 -0.179 0.000 1.190 158 A CA 1.873 53.778 52.037 -0.221 0.000 0.617 158 A CB -0.389 18.438 19.000 -0.287 0.000 0.827 158 A HN 0.334 nan 8.150 nan 0.000 0.443 159 K N -0.642 119.625 120.400 -0.221 0.000 2.097 159 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 159 K C 1.830 178.383 176.600 -0.077 0.000 1.049 159 K CA 1.816 57.986 56.287 -0.196 0.000 0.933 159 K CB -0.709 31.638 32.500 -0.255 0.000 0.717 159 K HN 0.690 nan 8.250 nan 0.000 0.442 160 H N -0.270 118.730 119.070 -0.116 0.000 2.387 160 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 160 H C 2.045 177.326 175.328 -0.079 0.000 1.090 160 H CA 1.698 57.700 56.048 -0.076 0.000 1.332 160 H CB -0.456 29.279 29.762 -0.045 0.000 1.386 160 H HN 0.373 nan 8.280 nan 0.000 0.516 161 G N -0.366 108.450 108.800 0.027 0.000 2.422 161 G HA2 -0.201 3.759 3.960 -0.002 0.000 0.218 161 G HA3 -0.201 3.759 3.960 -0.002 0.000 0.218 161 G C 1.833 176.702 174.900 -0.053 0.000 1.146 161 G CA 1.019 46.103 45.100 -0.026 0.000 0.769 161 G HN 0.312 nan 8.290 nan 0.000 0.547 162 V N 0.570 120.440 119.914 -0.074 0.000 2.407 162 V HA -0.168 3.952 4.120 -0.002 0.000 0.248 162 V C 3.019 179.068 176.094 -0.074 0.000 1.055 162 V CA 1.421 63.676 62.300 -0.076 0.000 1.049 162 V CB -0.239 31.525 31.823 -0.097 0.000 0.662 162 V HN 0.254 nan 8.190 nan 0.000 0.455 163 V N 0.796 120.654 119.914 -0.093 0.000 2.407 163 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 163 V C 2.553 178.604 176.094 -0.070 0.000 1.055 163 V CA 2.133 64.373 62.300 -0.100 0.000 1.049 163 V CB -1.233 30.499 31.823 -0.151 0.000 0.662 163 V HN 0.611 nan 8.190 nan 0.000 0.455 164 G N -0.873 107.894 108.800 -0.054 0.000 2.394 164 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.215 164 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.215 164 G C 1.619 176.497 174.900 -0.036 0.000 1.165 164 G CA 0.610 45.687 45.100 -0.039 0.000 0.784 164 G HN 0.421 nan 8.290 nan 0.000 0.535 165 L N 0.758 121.959 121.223 -0.036 0.000 2.127 165 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 165 L C 2.937 179.795 176.870 -0.019 0.000 1.089 165 L CA 1.726 56.553 54.840 -0.021 0.000 0.757 165 L CB -0.410 41.643 42.059 -0.009 0.000 0.899 165 L HN 0.221 nan 8.230 nan 0.000 0.434 166 T N -0.282 114.252 114.554 -0.034 0.000 2.746 166 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 166 T C 1.806 176.482 174.700 -0.041 0.000 1.039 166 T CA 1.418 63.494 62.100 -0.040 0.000 1.142 166 T CB -0.016 68.820 68.868 -0.052 0.000 0.866 166 T HN 0.370 nan 8.240 nan 0.000 0.444 167 K N 0.592 120.968 120.400 -0.040 0.000 2.057 167 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 167 K C 2.333 178.915 176.600 -0.031 0.000 1.050 167 K CA 0.895 57.160 56.287 -0.037 0.000 0.935 167 K CB -0.432 32.046 32.500 -0.036 0.000 0.715 167 K HN 0.141 nan 8.250 nan 0.000 0.439 168 V N 1.528 121.427 119.914 -0.025 0.000 2.295 168 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 168 V C 2.177 178.261 176.094 -0.016 0.000 1.049 168 V CA 2.175 64.464 62.300 -0.017 0.000 1.024 168 V CB -0.744 31.073 31.823 -0.009 0.000 0.648 168 V HN 0.399 nan 8.190 nan 0.000 0.447 169 T N 0.579 115.123 114.554 -0.016 0.000 2.665 169 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 169 T C 2.052 176.728 174.700 -0.040 0.000 1.035 169 T CA 1.841 63.927 62.100 -0.023 0.000 1.151 169 T CB -0.512 68.339 68.868 -0.029 0.000 0.862 169 T HN 0.588 nan 8.240 nan 0.000 0.438 170 A N 1.154 123.946 122.820 -0.046 0.000 1.877 170 A HA 0.001 4.321 4.320 -0.002 0.000 0.216 170 A C 2.334 179.888 177.584 -0.049 0.000 1.186 170 A CA 1.292 53.295 52.037 -0.056 0.000 0.620 170 A CB -0.820 18.146 19.000 -0.057 0.000 0.822 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 L N -0.918 120.283 121.223 -0.037 0.000 2.056 171 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 171 L C 2.500 179.353 176.870 -0.029 0.000 1.078 171 L CA 1.439 56.260 54.840 -0.031 0.000 0.749 171 L CB -0.665 41.379 42.059 -0.025 0.000 0.901 171 L HN 0.432 nan 8.230 nan 0.000 0.433 172 E N 0.423 120.607 120.200 -0.025 0.000 2.204 172 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 172 E C 0.516 177.099 176.600 -0.028 0.000 0.990 172 E CA 1.091 57.478 56.400 -0.021 0.000 0.821 172 E CB -0.051 29.641 29.700 -0.013 0.000 0.750 172 E HN 0.536 nan 8.360 nan 0.000 0.477 173 N N -0.413 118.263 118.700 -0.040 0.000 2.351 173 N HA 0.181 4.920 4.740 -0.002 0.000 0.254 173 N C -1.059 174.416 175.510 -0.059 0.000 1.241 173 N CA -0.161 52.859 53.050 -0.050 0.000 0.883 173 N CB 1.484 39.933 38.487 -0.062 0.000 1.202 173 N HN -0.007 nan 8.380 nan 0.000 0.512 174 A N 0.321 123.111 122.820 -0.049 0.000 2.522 174 A HA 0.490 4.809 4.320 -0.002 0.000 0.256 174 A C 1.564 179.120 177.584 -0.047 0.000 1.086 174 A CA 0.706 52.712 52.037 -0.051 0.000 0.763 174 A CB -0.506 18.470 19.000 -0.040 0.000 1.024 174 A HN 0.509 nan 8.150 nan 0.000 0.502 175 G N 2.237 111.004 108.800 -0.055 0.000 2.176 175 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.253 175 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.253 175 G C 0.737 175.611 174.900 -0.044 0.000 0.979 175 G CA 0.723 45.796 45.100 -0.045 0.000 0.641 175 G HN 0.777 nan 8.290 nan 0.000 0.530 176 K N 0.271 120.638 120.400 -0.055 0.000 2.458 176 K HA 0.416 4.735 4.320 -0.002 0.000 0.194 176 K C 1.818 178.380 176.600 -0.062 0.000 1.024 176 K CA 0.523 56.782 56.287 -0.047 0.000 1.108 176 K CB 0.169 32.642 32.500 -0.045 0.000 0.846 176 K HN 1.271 nan 8.250 nan 0.000 0.518 177 G N 1.679 110.418 108.800 -0.101 0.000 2.157 177 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 177 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 177 G C 0.037 174.731 174.900 -0.344 0.000 0.979 177 G CA -0.200 44.800 45.100 -0.167 0.000 0.650 177 G HN 0.259 nan 8.290 nan 0.000 0.529 178 I N 1.803 122.218 120.570 -0.259 0.000 2.406 178 I HA 0.553 4.722 4.170 -0.002 0.000 0.290 178 I C 0.490 176.457 176.117 -0.251 0.000 0.999 178 I CA -0.334 60.789 61.300 -0.295 0.000 1.124 178 I CB 2.130 40.023 38.000 -0.179 0.000 1.289 178 I HN 0.240 nan 8.210 nan 0.000 0.441 179 T N 1.984 116.361 114.554 -0.294 0.000 2.908 179 T HA 0.600 4.949 4.350 -0.002 0.000 0.290 179 T C -0.875 173.721 174.700 -0.175 0.000 1.034 179 T CA -0.775 61.196 62.100 -0.215 0.000 1.010 179 T CB 1.912 70.641 68.868 -0.231 0.000 1.068 179 T HN 0.668 nan 8.240 nan 0.000 0.481 180 C N 3.398 122.623 119.300 -0.125 0.000 2.481 180 C HA 0.799 5.258 4.460 -0.002 0.000 0.324 180 C C -1.291 173.651 174.990 -0.080 0.000 1.170 180 C CA -0.388 58.572 59.018 -0.097 0.000 1.361 180 C CB 0.010 27.703 27.740 -0.077 0.000 1.977 180 C HN 1.002 nan 8.230 nan 0.000 0.459 181 N N 2.556 121.213 118.700 -0.071 0.000 2.525 181 N HA 0.739 5.478 4.740 -0.002 0.000 0.270 181 N C -1.338 174.142 175.510 -0.051 0.000 1.321 181 N CA -0.383 52.632 53.050 -0.058 0.000 0.797 181 N CB 2.227 40.683 38.487 -0.052 0.000 1.529 181 N HN 0.880 nan 8.380 nan 0.000 0.491 182 A N 1.184 123.973 122.820 -0.052 0.000 2.330 182 A HA 0.636 4.956 4.320 -0.002 0.000 0.313 182 A C -0.310 177.241 177.584 -0.054 0.000 1.124 182 A CA -0.578 51.425 52.037 -0.057 0.000 0.774 182 A CB 0.331 19.286 19.000 -0.076 0.000 1.198 182 A HN 0.596 nan 8.150 nan 0.000 0.465 183 I N 1.609 122.152 120.570 -0.044 0.000 2.371 183 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 183 I C -0.460 175.615 176.117 -0.071 0.000 1.028 183 I CA -0.119 61.157 61.300 -0.040 0.000 1.345 183 I CB 1.070 39.061 38.000 -0.015 0.000 1.407 183 I HN 0.549 nan 8.210 nan 0.000 0.501 184 C N 8.006 127.248 119.300 -0.097 0.000 2.317 184 C HA 0.399 4.858 4.460 -0.002 0.000 0.306 184 C C -2.237 172.648 174.990 -0.176 0.000 1.087 184 C CA -1.522 57.403 59.018 -0.156 0.000 1.529 184 C CB -0.177 27.445 27.740 -0.197 0.000 1.880 184 C HN 0.461 nan 8.230 nan 0.000 0.417 185 P HA 0.404 nan 4.420 nan 0.000 0.279 185 P C 0.368 177.512 177.300 -0.261 0.000 1.252 185 P CA 0.337 63.362 63.100 -0.125 0.000 0.811 185 P CB 0.889 32.572 31.700 -0.029 0.000 1.035 186 G N -0.272 108.431 108.800 -0.162 0.000 2.574 186 G HA2 0.253 4.213 3.960 -0.002 0.000 0.248 186 G HA3 0.253 4.213 3.960 -0.002 0.000 0.248 186 G C -1.072 173.864 174.900 0.059 0.000 1.422 186 G CA -0.925 44.053 45.100 -0.204 0.000 1.051 186 G HN 0.411 nan 8.290 nan 0.000 0.560 187 W N -0.629 120.892 121.300 0.369 0.000 2.257 187 W HA 0.408 5.068 4.660 -0.001 0.000 0.337 187 W C -0.273 176.476 176.519 0.382 0.000 1.321 187 W CA -0.472 57.096 57.345 0.373 0.000 1.267 187 W CB 0.561 30.230 29.460 0.349 0.000 1.187 187 W HN 0.038 nan 8.180 nan 0.000 0.565 188 V N 4.454 124.736 119.914 0.615 0.000 2.577 188 V HA 0.258 4.377 4.120 -0.002 0.000 0.303 188 V C 0.064 176.299 176.094 0.234 0.000 1.042 188 V CA -1.452 61.073 62.300 0.375 0.000 0.872 188 V CB 1.647 33.605 31.823 0.225 0.000 0.998 188 V HN 0.472 nan 8.190 nan 0.000 0.423 189 R N 3.276 123.742 120.500 -0.057 0.000 3.247 189 R HA 0.283 4.622 4.340 -0.002 0.000 0.212 189 R C 0.406 176.621 176.300 -0.141 0.000 1.604 189 R CA 0.113 56.018 56.100 -0.324 0.000 1.279 189 R CB -0.165 29.602 30.300 -0.888 0.000 1.277 189 R HN 0.958 nan 8.270 nan 0.000 0.669 190 T N -0.837 113.700 114.554 -0.027 0.000 2.938 190 T HA 0.387 4.736 4.350 -0.002 0.000 0.285 190 T C -1.946 172.753 174.700 -0.002 0.000 1.028 190 T CA -2.054 60.046 62.100 -0.000 0.000 1.005 190 T CB 1.748 70.645 68.868 0.048 0.000 1.157 190 T HN 0.040 nan 8.240 nan 0.000 0.550 191 P HA 0.055 nan 4.420 nan 0.000 0.225 191 P C 1.515 178.831 177.300 0.027 0.000 1.148 191 P CA 0.344 63.450 63.100 0.009 0.000 0.779 191 P CB 0.016 31.727 31.700 0.017 0.000 0.780 192 L N -1.279 119.974 121.223 0.050 0.000 2.109 192 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 192 L C 1.891 178.805 176.870 0.072 0.000 1.086 192 L CA 1.298 56.180 54.840 0.070 0.000 0.760 192 L CB -0.234 41.885 42.059 0.099 0.000 0.910 192 L HN -0.152 nan 8.230 nan 0.000 0.437 193 V N -0.762 119.197 119.914 0.075 0.000 2.599 193 V HA -0.095 4.024 4.120 -0.002 0.000 0.245 193 V C 2.428 178.506 176.094 -0.027 0.000 1.046 193 V CA 0.925 63.260 62.300 0.057 0.000 1.065 193 V CB -0.237 31.656 31.823 0.117 0.000 0.703 193 V HN 0.348 nan 8.190 nan 0.000 0.464 194 E N 0.601 120.779 120.200 -0.037 0.000 2.130 194 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 194 E C 2.176 178.753 176.600 -0.038 0.000 0.998 194 E CA 1.489 57.857 56.400 -0.054 0.000 0.806 194 E CB -0.195 29.474 29.700 -0.051 0.000 0.738 194 E HN 0.578 nan 8.360 nan 0.000 0.459 195 K N 0.640 121.030 120.400 -0.018 0.000 2.097 195 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 195 K C 2.044 178.630 176.600 -0.024 0.000 1.049 195 K CA 1.402 57.682 56.287 -0.012 0.000 0.933 195 K CB 0.052 32.556 32.500 0.006 0.000 0.717 195 K HN 0.100 nan 8.250 nan 0.000 0.442 196 Q N 0.029 119.811 119.800 -0.031 0.000 2.245 196 Q HA -0.028 4.311 4.340 -0.002 0.000 0.201 196 Q C 2.054 178.005 176.000 -0.081 0.000 0.955 196 Q CA 0.949 56.724 55.803 -0.048 0.000 0.870 196 Q CB 0.114 28.826 28.738 -0.043 0.000 0.945 196 Q HN 0.393 nan 8.270 nan 0.000 0.461 197 I N 0.774 121.289 120.570 -0.091 0.000 2.353 197 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 197 I C 1.806 177.889 176.117 -0.057 0.000 1.119 197 I CA 1.124 62.371 61.300 -0.089 0.000 1.417 197 I CB -0.102 37.853 38.000 -0.075 0.000 1.078 197 I HN 0.213 nan 8.210 nan 0.000 0.421 198 E N 1.083 121.256 120.200 -0.044 0.000 2.152 198 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 198 E C 2.311 178.894 176.600 -0.029 0.000 0.983 198 E CA 1.050 57.431 56.400 -0.032 0.000 0.818 198 E CB -0.111 29.574 29.700 -0.025 0.000 0.758 198 E HN 0.475 nan 8.360 nan 0.000 0.467 199 A N 1.357 124.159 122.820 -0.031 0.000 1.969 199 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 199 A C 2.099 179.667 177.584 -0.027 0.000 1.169 199 A CA 0.877 52.898 52.037 -0.027 0.000 0.635 199 A CB -0.231 18.752 19.000 -0.028 0.000 0.810 199 A HN 0.098 nan 8.150 nan 0.000 0.445 200 I N -0.605 119.944 120.570 -0.035 0.000 2.333 200 I HA -0.105 4.064 4.170 -0.002 0.000 0.246 200 I C 2.680 178.780 176.117 -0.029 0.000 1.106 200 I CA 1.704 62.984 61.300 -0.034 0.000 1.411 200 I CB -1.309 36.661 38.000 -0.051 0.000 1.082 200 I HN 0.410 nan 8.210 nan 0.000 0.420 201 S N 0.446 116.128 115.700 -0.030 0.000 2.382 201 S HA -0.216 4.254 4.470 -0.002 0.000 0.228 201 S C 1.931 176.520 174.600 -0.018 0.000 1.027 201 S CA 1.512 59.698 58.200 -0.023 0.000 0.991 201 S CB 0.025 63.211 63.200 -0.023 0.000 0.823 201 S HN 0.506 nan 8.310 nan 0.000 0.469 202 Q N -0.133 119.657 119.800 -0.018 0.000 2.089 202 Q HA 0.025 4.365 4.340 -0.002 0.000 0.195 202 Q C 2.494 178.487 176.000 -0.012 0.000 0.963 202 Q CA 0.940 56.734 55.803 -0.014 0.000 0.834 202 Q CB -0.313 28.417 28.738 -0.013 0.000 0.906 202 Q HN 0.376 nan 8.270 nan 0.000 0.452 203 Q N 1.438 121.229 119.800 -0.014 0.000 2.077 203 Q HA -0.157 4.182 4.340 -0.002 0.000 0.206 203 Q C 1.228 177.222 176.000 -0.010 0.000 0.989 203 Q CA 1.666 57.462 55.803 -0.011 0.000 0.853 203 Q CB 0.103 28.834 28.738 -0.012 0.000 0.907 203 Q HN 0.253 nan 8.270 nan 0.000 0.418 204 K N -1.211 119.182 120.400 -0.012 0.000 2.374 204 K HA 0.161 4.480 4.320 -0.002 0.000 0.196 204 K C 0.680 177.274 176.600 -0.011 0.000 1.023 204 K CA 0.443 56.724 56.287 -0.011 0.000 1.103 204 K CB 0.391 32.883 32.500 -0.013 0.000 0.848 204 K HN 0.351 nan 8.250 nan 0.000 0.528 205 G N 3.092 111.886 108.800 -0.011 0.000 2.283 205 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.280 205 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.280 205 G C 0.188 175.082 174.900 -0.010 0.000 1.029 205 G CA 0.773 45.867 45.100 -0.010 0.000 0.840 205 G HN 0.494 nan 8.290 nan 0.000 0.505 206 I N -3.844 116.719 120.570 -0.012 0.000 2.947 206 I HA 0.658 4.827 4.170 -0.002 0.000 0.314 206 I C 0.429 176.538 176.117 -0.012 0.000 1.028 206 I CA -1.436 59.857 61.300 -0.012 0.000 1.077 206 I CB 1.252 39.243 38.000 -0.014 0.000 1.274 206 I HN -0.007 nan 8.210 nan 0.000 0.485 207 D N 1.851 122.244 120.400 -0.011 0.000 2.443 207 D HA -0.066 4.573 4.640 -0.002 0.000 0.234 207 D C 0.994 177.287 176.300 -0.012 0.000 1.172 207 D CA 0.106 54.100 54.000 -0.010 0.000 0.878 207 D CB 1.085 41.881 40.800 -0.007 0.000 1.204 207 D HN 0.670 nan 8.370 nan 0.000 0.453 208 I N 2.426 122.989 120.570 -0.012 0.000 2.252 208 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 208 I C 1.656 177.768 176.117 -0.009 0.000 1.102 208 I CA 1.374 62.665 61.300 -0.014 0.000 1.385 208 I CB -0.337 37.653 38.000 -0.016 0.000 1.064 208 I HN 0.450 nan 8.210 nan 0.000 0.414 209 E N 0.839 121.038 120.200 -0.002 0.000 2.208 209 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 209 E C 2.098 178.705 176.600 0.011 0.000 0.988 209 E CA 1.026 57.432 56.400 0.012 0.000 0.828 209 E CB -0.095 29.613 29.700 0.013 0.000 0.763 209 E HN 0.554 nan 8.360 nan 0.000 0.478 210 A N 1.056 123.875 122.820 -0.002 0.000 2.016 210 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 210 A C 2.323 179.895 177.584 -0.019 0.000 1.162 210 A CA 1.301 53.333 52.037 -0.009 0.000 0.662 210 A CB -0.189 18.804 19.000 -0.011 0.000 0.812 210 A HN 0.228 nan 8.150 nan 0.000 0.450 211 A N 0.015 122.822 122.820 -0.021 0.000 1.929 211 A HA 0.254 4.573 4.320 -0.002 0.000 0.216 211 A C 2.455 180.010 177.584 -0.048 0.000 1.176 211 A CA 1.703 53.717 52.037 -0.037 0.000 0.628 211 A CB -0.872 18.106 19.000 -0.037 0.000 0.816 211 A HN 0.902 nan 8.150 nan 0.000 0.444 212 A N 0.037 122.851 122.820 -0.008 0.000 1.877 212 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 212 A C 2.225 179.793 177.584 -0.026 0.000 1.186 212 A CA 1.490 53.558 52.037 0.052 0.000 0.620 212 A CB -0.498 18.609 19.000 0.178 0.000 0.822 212 A HN 0.512 nan 8.150 nan 0.000 0.443 213 R N -0.710 119.777 120.500 -0.022 0.000 2.152 213 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 213 R C 2.109 178.353 176.300 -0.093 0.000 1.117 213 R CA 1.381 57.443 56.100 -0.063 0.000 0.981 213 R CB -0.188 30.094 30.300 -0.029 0.000 0.870 213 R HN 0.718 nan 8.270 nan 0.000 0.451 214 E N 0.695 120.845 120.200 -0.084 0.000 2.051 214 E HA -0.131 4.218 4.350 -0.002 0.000 0.189 214 E C 2.006 178.537 176.600 -0.116 0.000 0.979 214 E CA 0.444 56.795 56.400 -0.082 0.000 0.803 214 E CB 0.031 29.694 29.700 -0.061 0.000 0.761 214 E HN 0.143 nan 8.360 nan 0.000 0.451 215 L N 0.974 122.091 121.223 -0.177 0.000 2.043 215 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 215 L C 2.126 178.829 176.870 -0.277 0.000 1.075 215 L CA 1.374 56.037 54.840 -0.295 0.000 0.752 215 L CB -0.124 41.623 42.059 -0.521 0.000 0.891 215 L HN 0.170 nan 8.230 nan 0.000 0.432 216 L N -0.729 120.306 121.223 -0.313 0.000 2.044 216 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 216 L C 2.769 179.581 176.870 -0.098 0.000 1.075 216 L CA 1.039 55.749 54.840 -0.216 0.000 0.747 216 L CB -0.801 41.021 42.059 -0.394 0.000 0.903 216 L HN 0.364 nan 8.230 nan 0.000 0.435 217 A N -0.286 122.468 122.820 -0.109 0.000 2.024 217 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 217 A C 2.217 179.748 177.584 -0.088 0.000 1.164 217 A CA 1.936 53.921 52.037 -0.086 0.000 0.643 217 A CB -0.480 18.477 19.000 -0.071 0.000 0.806 217 A HN 0.525 nan 8.150 nan 0.000 0.451 218 E N -1.078 119.075 120.200 -0.080 0.000 2.216 218 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 218 E C 1.241 177.708 176.600 -0.223 0.000 0.988 218 E CA 1.002 57.343 56.400 -0.098 0.000 0.834 218 E CB 0.115 29.791 29.700 -0.040 0.000 0.772 218 E HN 0.390 nan 8.360 nan 0.000 0.479 219 K N -0.542 119.665 120.400 -0.322 0.000 2.548 219 K HA 0.126 4.445 4.320 -0.002 0.000 0.209 219 K C 0.079 176.273 176.600 -0.677 0.000 1.420 219 K CA 0.043 55.809 56.287 -0.869 0.000 0.985 219 K CB 0.827 32.199 32.500 -1.879 0.000 1.249 219 K HN -0.037 nan 8.250 nan 0.000 0.557 220 Q N 1.898 121.551 119.800 -0.244 0.000 2.506 220 Q HA 0.210 4.549 4.340 -0.002 0.000 0.242 220 Q C -2.180 173.796 176.000 -0.041 0.000 1.060 220 Q CA -2.029 53.747 55.803 -0.045 0.000 0.826 220 Q CB 1.611 30.413 28.738 0.105 0.000 1.169 220 Q HN -0.176 nan 8.270 nan 0.000 0.521 221 P HA -0.288 nan 4.420 nan 0.000 0.218 221 P C 1.028 178.318 177.300 -0.016 0.000 1.152 221 P CA 1.756 64.839 63.100 -0.028 0.000 0.857 221 P CB 0.224 31.917 31.700 -0.012 0.000 0.787 222 S N -0.924 114.776 115.700 0.000 0.000 2.447 222 S HA -0.104 4.365 4.470 -0.002 0.000 0.233 222 S C 1.222 175.813 174.600 -0.014 0.000 1.006 222 S CA 0.617 58.819 58.200 0.003 0.000 0.957 222 S CB -1.276 61.937 63.200 0.022 0.000 0.773 222 S HN 0.125 nan 8.310 nan 0.000 0.507 223 L N -0.302 120.897 121.223 -0.041 0.000 3.865 223 L HA -0.222 4.117 4.340 -0.002 0.000 0.408 223 L C -0.550 176.269 176.870 -0.086 0.000 1.209 223 L CA 0.539 55.332 54.840 -0.078 0.000 0.940 223 L CB -2.238 39.789 42.059 -0.053 0.000 1.971 223 L HN 0.580 nan 8.230 nan 0.000 0.899 224 Q N -0.894 118.865 119.800 -0.070 0.000 2.289 224 Q HA 0.567 4.906 4.340 -0.002 0.000 0.270 224 Q C -0.612 175.404 176.000 0.026 0.000 1.038 224 Q CA -0.778 55.024 55.803 -0.001 0.000 0.812 224 Q CB 1.936 30.709 28.738 0.059 0.000 1.300 224 Q HN 0.021 nan 8.270 nan 0.000 0.427 225 F N 0.465 120.480 119.950 0.107 0.000 2.490 225 F HA 0.164 4.690 4.527 -0.002 0.000 0.336 225 F C 0.603 176.478 175.800 0.124 0.000 1.178 225 F CA -0.428 57.661 58.000 0.148 0.000 1.301 225 F CB 0.479 39.553 39.000 0.124 0.000 1.175 225 F HN 0.185 nan 8.300 nan 0.000 0.593 226 V N 0.865 120.988 119.914 0.349 0.000 2.732 226 V HA 0.285 4.404 4.120 -0.002 0.000 0.297 226 V C 0.267 176.480 176.094 0.199 0.000 1.060 226 V CA -0.701 61.728 62.300 0.214 0.000 1.038 226 V CB 1.356 33.281 31.823 0.169 0.000 1.003 226 V HN 0.878 nan 8.190 nan 0.000 0.481 227 T N 1.637 116.271 114.554 0.133 0.000 2.902 227 T HA 0.399 4.748 4.350 -0.002 0.000 0.283 227 T C -1.962 172.786 174.700 0.080 0.000 1.009 227 T CA -2.056 60.105 62.100 0.101 0.000 1.051 227 T CB 1.813 70.728 68.868 0.079 0.000 0.999 227 T HN 0.403 nan 8.240 nan 0.000 0.474 228 P HA -0.088 nan 4.420 nan 0.000 0.218 228 P C 1.338 178.668 177.300 0.051 0.000 1.148 228 P CA 0.884 64.019 63.100 0.058 0.000 0.822 228 P CB 0.174 31.904 31.700 0.049 0.000 0.784 229 E N -0.287 119.944 120.200 0.050 0.000 2.106 229 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 229 E C 1.941 178.566 176.600 0.042 0.000 0.984 229 E CA 0.911 57.337 56.400 0.045 0.000 0.806 229 E CB -0.152 29.576 29.700 0.047 0.000 0.750 229 E HN 0.307 nan 8.360 nan 0.000 0.458 230 Q N 0.157 119.985 119.800 0.047 0.000 2.084 230 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 230 Q C 2.412 178.436 176.000 0.040 0.000 0.978 230 Q CA 1.197 57.025 55.803 0.042 0.000 0.844 230 Q CB -0.039 28.727 28.738 0.047 0.000 0.898 230 Q HN 0.349 nan 8.270 nan 0.000 0.426 231 L N -0.170 121.080 121.223 0.045 0.000 2.083 231 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 231 L C 2.383 179.278 176.870 0.041 0.000 1.083 231 L CA 1.067 55.932 54.840 0.041 0.000 0.752 231 L CB -0.733 41.352 42.059 0.043 0.000 0.899 231 L HN 0.340 nan 8.230 nan 0.000 0.433 232 G N -0.364 108.458 108.800 0.037 0.000 2.422 232 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 232 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 232 G C 1.578 176.499 174.900 0.034 0.000 1.140 232 G CA 0.679 45.797 45.100 0.029 0.000 0.775 232 G HN 0.482 nan 8.290 nan 0.000 0.545 233 G N 1.087 109.911 108.800 0.040 0.000 2.402 233 G HA2 0.074 4.033 3.960 -0.002 0.000 0.216 233 G HA3 0.074 4.033 3.960 -0.002 0.000 0.216 233 G C 2.037 176.991 174.900 0.089 0.000 1.162 233 G CA 1.417 46.548 45.100 0.051 0.000 0.777 233 G HN 0.578 nan 8.290 nan 0.000 0.539 234 A N 1.321 124.191 122.820 0.082 0.000 1.883 234 A HA 0.202 4.521 4.320 -0.002 0.000 0.217 234 A C 2.832 180.504 177.584 0.147 0.000 1.186 234 A CA 2.404 54.515 52.037 0.124 0.000 0.624 234 A CB -0.878 18.168 19.000 0.077 0.000 0.822 234 A HN 0.800 nan 8.150 nan 0.000 0.444 235 A N -0.612 122.259 122.820 0.085 0.000 1.902 235 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 235 A C 2.226 179.847 177.584 0.061 0.000 1.181 235 A CA 1.834 53.906 52.037 0.058 0.000 0.623 235 A CB -1.025 17.997 19.000 0.037 0.000 0.818 235 A HN 0.432 nan 8.150 nan 0.000 0.443 236 V N -1.113 118.844 119.914 0.073 0.000 2.392 236 V HA -0.261 3.858 4.120 -0.002 0.000 0.249 236 V C 2.285 178.438 176.094 0.097 0.000 1.059 236 V CA 2.220 64.562 62.300 0.069 0.000 1.051 236 V CB -0.936 30.924 31.823 0.061 0.000 0.658 236 V HN 0.658 nan 8.190 nan 0.000 0.455 237 F N 0.360 120.318 119.950 0.014 0.000 2.146 237 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 237 F C 1.992 177.802 175.800 0.018 0.000 1.096 237 F CA 1.518 59.527 58.000 0.015 0.000 1.275 237 F CB -0.304 38.700 39.000 0.007 0.000 1.008 237 F HN 0.033 nan 8.300 nan 0.000 0.480 238 L N -0.529 120.592 121.223 -0.171 0.000 2.265 238 L HA -0.179 4.160 4.340 -0.002 0.000 0.215 238 L C 2.118 178.856 176.870 -0.221 0.000 1.117 238 L CA 1.168 55.854 54.840 -0.255 0.000 0.782 238 L CB -0.679 41.336 42.059 -0.073 0.000 0.914 238 L HN 0.086 nan 8.230 nan 0.000 0.441 239 S N -0.969 114.667 115.700 -0.106 0.000 2.558 239 S HA 0.015 4.484 4.470 -0.002 0.000 0.217 239 S C 1.002 175.643 174.600 0.069 0.000 0.975 239 S CA 0.119 58.334 58.200 0.025 0.000 0.912 239 S CB 0.010 63.270 63.200 0.101 0.000 0.776 239 S HN 0.530 nan 8.310 nan 0.000 0.526 240 S N 1.188 116.832 115.700 -0.093 0.000 2.645 240 S HA 0.639 5.108 4.470 -0.002 0.000 0.266 240 S C 1.288 175.855 174.600 -0.055 0.000 1.258 240 S CA -0.243 57.923 58.200 -0.056 0.000 0.990 240 S CB 1.191 64.337 63.200 -0.091 0.000 0.967 240 S HN 0.188 nan 8.310 nan 0.000 0.556 241 A N 0.970 123.801 122.820 0.018 0.000 2.067 241 A HA 0.246 4.565 4.320 -0.002 0.000 0.219 241 A C 2.239 179.809 177.584 -0.024 0.000 1.158 241 A CA 1.331 53.390 52.037 0.036 0.000 0.661 241 A CB -1.476 17.560 19.000 0.060 0.000 0.801 241 A HN 1.302 nan 8.150 nan 0.000 0.452 242 A N -0.421 122.366 122.820 -0.056 0.000 2.015 242 A HA 0.283 4.603 4.320 -0.002 0.000 0.219 242 A C 2.034 179.550 177.584 -0.113 0.000 1.163 242 A CA 1.487 53.510 52.037 -0.022 0.000 0.646 242 A CB -0.506 18.566 19.000 0.120 0.000 0.806 242 A HN 1.040 nan 8.150 nan 0.000 0.448 243 A N -0.674 121.963 122.820 -0.305 0.000 2.415 243 A HA 0.243 4.562 4.320 -0.002 0.000 0.248 243 A C 1.060 178.528 177.584 -0.194 0.000 1.299 243 A CA 0.539 52.383 52.037 -0.322 0.000 0.899 243 A CB -0.307 18.342 19.000 -0.585 0.000 0.997 243 A HN 0.323 nan 8.150 nan 0.000 0.506 244 D N 0.124 120.447 120.400 -0.129 0.000 2.149 244 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 244 D C 1.342 177.578 176.300 -0.107 0.000 0.990 244 D CA 1.248 55.180 54.000 -0.113 0.000 0.839 244 D CB 0.123 40.893 40.800 -0.049 0.000 0.948 244 D HN 0.318 nan 8.370 nan 0.000 0.460 245 Q N -0.688 119.068 119.800 -0.073 0.000 2.246 245 Q HA 0.173 4.512 4.340 -0.002 0.000 0.202 245 Q C 0.289 176.256 176.000 -0.054 0.000 0.883 245 Q CA -0.140 55.629 55.803 -0.057 0.000 0.952 245 Q CB 0.323 29.043 28.738 -0.031 0.000 1.078 245 Q HN 0.356 nan 8.270 nan 0.000 0.493 246 M N 0.787 120.344 119.600 -0.071 0.000 2.080 246 M HA 0.315 4.794 4.480 -0.002 0.000 0.350 246 M C -1.012 175.241 176.300 -0.079 0.000 1.173 246 M CA 0.235 55.503 55.300 -0.054 0.000 1.052 246 M CB 0.955 33.530 32.600 -0.041 0.000 1.577 246 M HN -0.095 nan 8.290 nan 0.000 0.455 247 T N 2.514 117.030 114.554 -0.064 0.000 2.957 247 T HA 0.548 4.897 4.350 -0.002 0.000 0.336 247 T C 0.222 174.887 174.700 -0.058 0.000 1.462 247 T CA 0.522 62.577 62.100 -0.075 0.000 1.073 247 T CB 1.272 70.085 68.868 -0.093 0.000 1.319 247 T HN 1.041 nan 8.240 nan 0.000 0.485 248 G N 2.103 110.868 108.800 -0.059 0.000 2.153 248 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.252 248 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.252 248 G C 0.292 175.164 174.900 -0.046 0.000 0.994 248 G CA 0.868 45.938 45.100 -0.050 0.000 0.698 248 G HN 1.049 nan 8.290 nan 0.000 0.521 249 T N -0.558 113.969 114.554 -0.045 0.000 2.905 249 T HA 0.785 5.134 4.350 -0.002 0.000 0.283 249 T C 0.470 175.143 174.700 -0.045 0.000 1.031 249 T CA 0.743 62.819 62.100 -0.040 0.000 1.002 249 T CB 1.492 70.344 68.868 -0.027 0.000 1.200 249 T HN 0.965 nan 8.240 nan 0.000 0.560 250 T N 0.834 115.359 114.554 -0.049 0.000 2.855 250 T HA 0.657 5.006 4.350 -0.002 0.000 0.281 250 T C -0.641 174.034 174.700 -0.042 0.000 1.007 250 T CA -0.844 61.221 62.100 -0.059 0.000 1.009 250 T CB 0.958 69.774 68.868 -0.087 0.000 0.983 250 T HN 0.483 nan 8.240 nan 0.000 0.455 251 L N 2.691 123.891 121.223 -0.038 0.000 2.337 251 L HA 0.437 4.776 4.340 -0.002 0.000 0.269 251 L C -0.310 176.534 176.870 -0.043 0.000 1.018 251 L CA -0.514 54.315 54.840 -0.018 0.000 0.876 251 L CB 1.145 43.216 42.059 0.020 0.000 1.236 251 L HN 0.802 nan 8.230 nan 0.000 0.436 252 S N 5.502 121.169 115.700 -0.056 0.000 2.499 252 S HA 0.462 4.931 4.470 -0.002 0.000 0.275 252 S C -0.064 174.505 174.600 -0.052 0.000 1.257 252 S CA -0.267 57.887 58.200 -0.078 0.000 1.050 252 S CB 0.875 64.020 63.200 -0.092 0.000 0.937 252 S HN 0.501 nan 8.310 nan 0.000 0.490 253 L N 4.016 125.207 121.223 -0.054 0.000 2.495 253 L HA 0.339 4.678 4.340 -0.002 0.000 0.248 253 L C -0.484 176.376 176.870 -0.016 0.000 1.229 253 L CA -0.287 54.542 54.840 -0.019 0.000 0.942 253 L CB 0.535 42.592 42.059 -0.002 0.000 1.242 253 L HN 0.656 nan 8.230 nan 0.000 0.484 254 D N -0.730 119.667 120.400 -0.004 0.000 2.620 254 D HA 0.142 4.782 4.640 -0.002 0.000 0.260 254 D C 1.092 177.468 176.300 0.127 0.000 1.367 254 D CA -0.000 54.023 54.000 0.039 0.000 0.805 254 D CB 0.730 41.499 40.800 -0.053 0.000 1.096 254 D HN 0.298 nan 8.370 nan 0.000 0.488 255 G N 0.331 109.182 108.800 0.086 0.000 2.341 255 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.292 255 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.292 255 G C 1.254 176.201 174.900 0.079 0.000 1.021 255 G CA 0.607 45.755 45.100 0.078 0.000 0.905 255 G HN 1.453 nan 8.290 nan 0.000 0.508 256 G N -2.030 106.818 108.800 0.080 0.000 2.176 256 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.253 256 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.253 256 G C 1.340 176.318 174.900 0.130 0.000 0.979 256 G CA 0.986 46.131 45.100 0.075 0.000 0.641 256 G HN 1.268 nan 8.290 nan 0.000 0.530 257 W N 2.255 123.513 121.300 -0.070 0.000 2.290 257 W HA -0.244 4.416 4.660 0.000 0.000 0.323 257 W C 2.285 178.754 176.519 -0.083 0.000 1.260 257 W CA 3.584 60.871 57.345 -0.097 0.000 1.266 257 W CB -1.131 28.227 29.460 -0.170 0.000 1.149 257 W HN 0.676 nan 8.180 nan 0.000 0.482 258 T N -1.640 113.075 114.554 0.268 0.000 3.129 258 T HA 0.341 4.690 4.350 -0.002 0.000 0.251 258 T C 1.791 176.541 174.700 0.084 0.000 1.117 258 T CA 0.750 62.937 62.100 0.144 0.000 1.034 258 T CB -0.323 68.547 68.868 0.003 0.000 0.968 258 T HN 0.109 nan 8.240 nan 0.000 0.526 259 A N 2.143 125.008 122.820 0.075 0.000 2.066 259 A HA 0.189 4.508 4.320 -0.002 0.000 0.218 259 A C 1.527 179.133 177.584 0.038 0.000 1.157 259 A CA 0.200 52.262 52.037 0.042 0.000 0.670 259 A CB -0.286 18.733 19.000 0.032 0.000 0.804 259 A HN 0.770 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.528 120.500 0.046 0.000 2.786 260 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 260 R CA 0.000 56.117 56.100 0.029 0.000 0.921 260 R CB 0.000 30.305 30.300 0.008 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535