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 1qhf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAAGAAAV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.340 177.300 0.067 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 1.002 121.441 120.400 0.065 0.000 2.376 2 K HA 0.678 5.001 4.320 0.006 0.000 0.257 2 K C -1.513 175.132 176.600 0.075 0.000 0.939 2 K CA -0.778 55.553 56.287 0.072 0.000 0.809 2 K CB 1.541 34.075 32.500 0.057 0.000 1.121 2 K HN 0.431 nan 8.250 nan 0.000 0.425 3 L N 4.931 126.212 121.223 0.097 0.000 2.333 3 L HA 0.504 4.847 4.340 0.006 0.000 0.280 3 L C -1.629 175.291 176.870 0.083 0.000 1.004 3 L CA -0.557 54.347 54.840 0.107 0.000 0.820 3 L CB 1.921 44.062 42.059 0.136 0.000 1.247 3 L HN 0.382 nan 8.230 nan 0.000 0.416 4 V N 6.218 126.167 119.914 0.058 0.000 2.487 4 V HA 0.507 4.630 4.120 0.006 0.000 0.298 4 V C -0.254 175.862 176.094 0.037 0.000 1.028 4 V CA -0.589 61.722 62.300 0.019 0.000 0.860 4 V CB 1.606 33.427 31.823 -0.003 0.000 0.991 4 V HN 0.601 nan 8.190 nan 0.000 0.427 5 L N 5.094 126.334 121.223 0.029 0.000 2.322 5 L HA 0.752 5.095 4.340 0.006 0.000 0.281 5 L C -0.854 176.031 176.870 0.025 0.000 1.014 5 L CA -0.823 54.038 54.840 0.034 0.000 0.815 5 L CB 2.055 44.142 42.059 0.047 0.000 1.247 5 L HN 0.354 nan 8.230 nan 0.000 0.421 6 V N 3.199 123.125 119.914 0.021 0.000 2.483 6 V HA 0.410 4.534 4.120 0.006 0.000 0.297 6 V C -0.089 175.999 176.094 -0.009 0.000 1.027 6 V CA -0.666 61.645 62.300 0.018 0.000 0.855 6 V CB 2.013 33.846 31.823 0.018 0.000 0.995 6 V HN 0.719 nan 8.190 nan 0.000 0.424 7 R N 3.215 123.702 120.500 -0.021 0.000 2.308 7 R HA 0.394 4.737 4.340 0.006 0.000 0.305 7 R C 0.082 176.305 176.300 -0.129 0.000 1.053 7 R CA -0.557 55.477 56.100 -0.110 0.000 0.957 7 R CB 0.671 30.908 30.300 -0.105 0.000 1.022 7 R HN 0.994 nan 8.270 nan 0.000 0.461 8 H N 1.572 120.607 119.070 -0.059 0.000 2.757 8 H HA 0.343 4.902 4.556 0.005 0.000 0.370 8 H C 0.477 175.813 175.328 0.013 0.000 1.172 8 H CA -0.095 55.933 56.048 -0.032 0.000 1.426 8 H CB 0.582 30.309 29.762 -0.058 0.000 1.438 8 H HN 0.708 nan 8.280 nan 0.000 0.612 9 G N 0.342 109.254 108.800 0.188 0.000 2.510 9 G HA2 0.129 4.092 3.960 0.006 0.000 0.280 9 G HA3 0.129 4.092 3.960 0.006 0.000 0.280 9 G C -0.618 174.423 174.900 0.236 0.000 1.386 9 G CA -0.958 44.223 45.100 0.134 0.000 1.047 9 G HN 0.897 nan 8.290 nan 0.000 0.527 10 Q N -0.330 119.557 119.800 0.145 0.000 2.283 10 Q HA 0.214 4.558 4.340 0.006 0.000 0.301 10 Q C 0.716 176.808 176.000 0.154 0.000 1.063 10 Q CA 0.006 55.897 55.803 0.148 0.000 0.952 10 Q CB 0.320 29.114 28.738 0.094 0.000 1.166 10 Q HN 0.587 nan 8.270 nan 0.000 0.381 11 S N 2.413 118.214 115.700 0.168 0.000 2.707 11 S HA 0.168 4.642 4.470 0.006 0.000 0.276 11 S C 0.573 175.249 174.600 0.127 0.000 1.179 11 S CA -0.511 57.756 58.200 0.111 0.000 0.992 11 S CB 1.225 64.486 63.200 0.102 0.000 1.030 11 S HN 0.774 nan 8.310 nan 0.000 0.554 12 E N -0.351 119.918 120.200 0.115 0.000 2.204 12 E HA -0.098 4.255 4.350 0.006 0.000 0.194 12 E C 0.827 177.614 176.600 0.311 0.000 0.989 12 E CA 1.006 57.508 56.400 0.170 0.000 0.824 12 E CB -0.116 29.677 29.700 0.154 0.000 0.756 12 E HN 0.761 nan 8.360 nan 0.000 0.477 13 W N 1.292 122.602 121.300 0.017 0.000 2.576 13 W HA 0.058 4.722 4.660 0.008 0.000 0.270 13 W C 1.997 178.510 176.519 -0.010 0.000 1.255 13 W CA -0.170 57.173 57.345 -0.003 0.000 1.314 13 W CB -0.620 28.835 29.460 -0.007 0.000 1.101 13 W HN 0.077 nan 8.180 nan 0.000 0.595 14 N N 1.415 120.255 118.700 0.235 0.000 2.188 14 N HA -0.188 4.555 4.740 0.006 0.000 0.184 14 N C 1.630 177.183 175.510 0.072 0.000 1.018 14 N CA 1.723 54.853 53.050 0.133 0.000 0.858 14 N CB -0.186 38.387 38.487 0.144 0.000 0.989 14 N HN 0.436 nan 8.380 nan 0.000 0.426 15 E N 0.474 120.726 120.200 0.087 0.000 2.268 15 E HA -0.121 4.232 4.350 0.006 0.000 0.195 15 E C 1.114 177.724 176.600 0.016 0.000 0.995 15 E CA 0.923 57.353 56.400 0.049 0.000 0.836 15 E CB 0.008 29.743 29.700 0.059 0.000 0.763 15 E HN 0.254 nan 8.360 nan 0.000 0.491 16 K N 0.417 120.819 120.400 0.003 0.000 2.374 16 K HA 0.098 4.421 4.320 0.006 0.000 0.196 16 K C 0.044 176.568 176.600 -0.127 0.000 1.023 16 K CA 0.208 56.456 56.287 -0.065 0.000 1.103 16 K CB 0.048 32.482 32.500 -0.110 0.000 0.848 16 K HN 0.176 nan 8.250 nan 0.000 0.528 17 N N 1.064 119.695 118.700 -0.115 0.000 2.815 17 N HA -0.162 4.582 4.740 0.006 0.000 0.248 17 N C -1.270 174.066 175.510 -0.290 0.000 1.110 17 N CA 0.015 52.961 53.050 -0.174 0.000 0.699 17 N CB -0.780 37.615 38.487 -0.153 0.000 1.040 17 N HN 0.099 nan 8.380 nan 0.000 0.555 18 L N 1.042 122.088 121.223 -0.295 0.000 2.334 18 L HA 0.552 4.895 4.340 0.006 0.000 0.276 18 L C 0.215 176.957 176.870 -0.213 0.000 1.014 18 L CA -0.849 53.748 54.840 -0.406 0.000 0.815 18 L CB 0.895 42.485 42.059 -0.783 0.000 1.268 18 L HN -0.101 nan 8.230 nan 0.000 0.428 19 F N 0.944 120.798 119.950 -0.161 0.000 2.529 19 F HA 0.110 4.640 4.527 0.005 0.000 0.365 19 F C 1.394 177.269 175.800 0.126 0.000 1.102 19 F CA 0.278 58.179 58.000 -0.165 0.000 1.271 19 F CB 0.853 39.535 39.000 -0.531 0.000 1.120 19 F HN 0.513 nan 8.300 nan 0.000 0.579 20 T N 0.869 115.688 114.554 0.443 0.000 3.111 20 T HA 0.373 4.727 4.350 0.006 0.000 0.236 20 T C 1.389 176.260 174.700 0.285 0.000 0.984 20 T CA 0.547 62.893 62.100 0.410 0.000 1.195 20 T CB -0.534 68.508 68.868 0.290 0.000 0.929 20 T HN 0.945 nan 8.240 nan 0.000 0.431 21 G N 1.026 110.033 108.800 0.345 0.000 2.561 21 G HA2 -0.257 3.706 3.960 0.006 0.000 0.289 21 G HA3 -0.257 3.706 3.960 0.006 0.000 0.289 21 G C 0.200 175.236 174.900 0.228 0.000 1.169 21 G CA 0.395 45.651 45.100 0.259 0.000 0.980 21 G HN 0.436 nan 8.290 nan 0.000 0.550 22 W N 1.269 122.466 121.300 -0.172 0.000 3.345 22 W HA 0.515 5.179 4.660 0.008 0.000 0.282 22 W C 1.176 177.662 176.519 -0.055 0.000 1.302 22 W CA -0.146 57.146 57.345 -0.089 0.000 1.724 22 W CB -0.707 28.739 29.460 -0.023 0.000 1.104 22 W HN 0.362 nan 8.180 nan 0.000 0.694 23 V N 1.698 121.669 119.914 0.094 0.000 2.585 23 V HA -0.111 4.013 4.120 0.006 0.000 0.296 23 V C 0.324 176.317 176.094 -0.167 0.000 1.035 23 V CA 0.015 62.290 62.300 -0.042 0.000 1.084 23 V CB 0.717 32.394 31.823 -0.243 0.000 0.953 23 V HN -0.167 nan 8.190 nan 0.000 0.483 24 D N 4.151 124.469 120.400 -0.136 0.000 2.563 24 D HA 0.310 4.953 4.640 0.006 0.000 0.222 24 D C -0.081 176.084 176.300 -0.226 0.000 1.145 24 D CA -0.146 53.767 54.000 -0.144 0.000 1.001 24 D CB 0.376 41.132 40.800 -0.073 0.000 1.049 24 D HN 0.477 nan 8.370 nan 0.000 0.515 25 V N -0.048 119.669 119.914 -0.329 0.000 2.837 25 V HA 0.580 4.703 4.120 0.006 0.000 0.310 25 V C 0.348 176.324 176.094 -0.197 0.000 1.059 25 V CA -0.839 61.248 62.300 -0.354 0.000 1.004 25 V CB 1.585 33.012 31.823 -0.661 0.000 1.045 25 V HN 0.082 nan 8.190 nan 0.000 0.465 26 K N 2.027 122.350 120.400 -0.130 0.000 2.148 26 K HA 0.610 4.934 4.320 0.006 0.000 0.239 26 K C -0.542 176.030 176.600 -0.048 0.000 1.018 26 K CA -0.779 55.461 56.287 -0.079 0.000 0.923 26 K CB 1.119 33.592 32.500 -0.044 0.000 1.117 26 K HN 0.616 nan 8.250 nan 0.000 0.477 27 L N 1.395 122.598 121.223 -0.032 0.000 2.452 27 L HA 0.051 4.394 4.340 0.006 0.000 0.267 27 L C 0.896 177.782 176.870 0.028 0.000 1.188 27 L CA -0.131 54.712 54.840 0.004 0.000 0.821 27 L CB 0.937 43.002 42.059 0.011 0.000 1.102 27 L HN 0.801 nan 8.230 nan 0.000 0.470 28 S N 1.481 117.211 115.700 0.050 0.000 2.652 28 S HA 0.333 4.806 4.470 0.006 0.000 0.267 28 S C 1.075 175.699 174.600 0.041 0.000 1.201 28 S CA -0.152 58.079 58.200 0.051 0.000 0.996 28 S CB 1.160 64.397 63.200 0.063 0.000 1.054 28 S HN 0.671 nan 8.310 nan 0.000 0.561 29 A N 0.528 123.370 122.820 0.037 0.000 1.933 29 A HA -0.076 4.247 4.320 0.006 0.000 0.218 29 A C 2.173 179.776 177.584 0.032 0.000 1.175 29 A CA 1.741 53.797 52.037 0.031 0.000 0.628 29 A CB -0.943 18.073 19.000 0.027 0.000 0.814 29 A HN 0.898 nan 8.150 nan 0.000 0.444 30 K N -0.509 119.913 120.400 0.036 0.000 2.097 30 K HA -0.089 4.235 4.320 0.006 0.000 0.205 30 K C 2.027 178.652 176.600 0.042 0.000 1.050 30 K CA 1.299 57.607 56.287 0.035 0.000 0.938 30 K CB -0.522 31.999 32.500 0.036 0.000 0.718 30 K HN 0.372 nan 8.250 nan 0.000 0.442 31 G N 0.926 109.757 108.800 0.053 0.000 2.442 31 G HA2 -0.275 3.688 3.960 0.006 0.000 0.219 31 G HA3 -0.275 3.688 3.960 0.006 0.000 0.219 31 G C 1.302 176.233 174.900 0.051 0.000 1.141 31 G CA 0.607 45.746 45.100 0.066 0.000 0.763 31 G HN 0.430 nan 8.290 nan 0.000 0.554 32 Q N -0.256 119.567 119.800 0.038 0.000 2.119 32 Q HA -0.102 4.242 4.340 0.006 0.000 0.201 32 Q C 2.737 178.754 176.000 0.028 0.000 0.972 32 Q CA 1.245 57.066 55.803 0.030 0.000 0.847 32 Q CB -0.143 28.608 28.738 0.023 0.000 0.903 32 Q HN 0.608 nan 8.270 nan 0.000 0.433 33 Q N 0.618 120.435 119.800 0.028 0.000 2.119 33 Q HA -0.152 4.191 4.340 0.006 0.000 0.201 33 Q C 1.751 177.767 176.000 0.026 0.000 0.972 33 Q CA 1.025 56.843 55.803 0.025 0.000 0.847 33 Q CB 0.047 28.798 28.738 0.023 0.000 0.903 33 Q HN 0.426 nan 8.270 nan 0.000 0.433 34 E N 0.762 120.980 120.200 0.030 0.000 2.150 34 E HA -0.155 4.198 4.350 0.006 0.000 0.193 34 E C 1.970 178.589 176.600 0.031 0.000 0.985 34 E CA 0.844 57.262 56.400 0.030 0.000 0.814 34 E CB -0.090 29.631 29.700 0.035 0.000 0.752 34 E HN 0.349 nan 8.360 nan 0.000 0.466 35 A N 1.483 124.324 122.820 0.035 0.000 1.930 35 A HA -0.064 4.259 4.320 0.006 0.000 0.217 35 A C 2.379 179.978 177.584 0.026 0.000 1.175 35 A CA 1.494 53.551 52.037 0.032 0.000 0.627 35 A CB -0.481 18.538 19.000 0.032 0.000 0.815 35 A HN 0.283 nan 8.150 nan 0.000 0.443 36 A N -0.097 122.738 122.820 0.024 0.000 1.898 36 A HA -0.127 4.196 4.320 0.006 0.000 0.216 36 A C 2.166 179.765 177.584 0.023 0.000 1.181 36 A CA 2.038 54.088 52.037 0.023 0.000 0.620 36 A CB -0.424 18.589 19.000 0.022 0.000 0.819 36 A HN 0.454 nan 8.150 nan 0.000 0.442 37 R N 0.393 120.906 120.500 0.023 0.000 2.081 37 R HA -0.041 4.302 4.340 0.006 0.000 0.235 37 R C 2.114 178.428 176.300 0.024 0.000 1.131 37 R CA 1.989 58.102 56.100 0.022 0.000 0.960 37 R CB -0.971 29.340 30.300 0.019 0.000 0.856 37 R HN 0.382 nan 8.270 nan 0.000 0.436 38 A N -0.399 122.436 122.820 0.025 0.000 1.883 38 A HA -0.068 4.256 4.320 0.006 0.000 0.217 38 A C 2.412 180.010 177.584 0.023 0.000 1.186 38 A CA 1.824 53.876 52.037 0.026 0.000 0.624 38 A CB -1.481 17.535 19.000 0.026 0.000 0.822 38 A HN 0.538 nan 8.150 nan 0.000 0.444 39 G N -1.096 107.717 108.800 0.023 0.000 2.422 39 G HA2 -0.187 3.776 3.960 0.006 0.000 0.218 39 G HA3 -0.187 3.776 3.960 0.006 0.000 0.218 39 G C 1.439 176.358 174.900 0.032 0.000 1.140 39 G CA 0.996 46.111 45.100 0.025 0.000 0.775 39 G HN 0.649 nan 8.290 nan 0.000 0.545 40 E N -0.358 119.860 120.200 0.030 0.000 2.150 40 E HA 0.027 4.380 4.350 0.006 0.000 0.193 40 E C 2.456 179.073 176.600 0.028 0.000 0.985 40 E CA 0.259 56.678 56.400 0.032 0.000 0.814 40 E CB -0.088 29.629 29.700 0.028 0.000 0.752 40 E HN 0.430 nan 8.360 nan 0.000 0.466 41 L N 0.297 121.534 121.223 0.022 0.000 2.109 41 L HA -0.145 4.198 4.340 0.006 0.000 0.207 41 L C 2.310 179.180 176.870 -0.001 0.000 1.086 41 L CA 0.572 55.422 54.840 0.017 0.000 0.760 41 L CB -0.202 41.873 42.059 0.026 0.000 0.910 41 L HN 0.212 nan 8.230 nan 0.000 0.437 42 L N -0.180 121.039 121.223 -0.005 0.000 2.046 42 L HA -0.244 4.099 4.340 0.006 0.000 0.208 42 L C 2.713 179.535 176.870 -0.079 0.000 1.077 42 L CA 1.373 56.185 54.840 -0.046 0.000 0.747 42 L CB -0.506 41.542 42.059 -0.017 0.000 0.896 42 L HN 0.260 nan 8.230 nan 0.000 0.432 43 K N 0.513 120.921 120.400 0.014 0.000 2.001 43 K HA -0.201 4.123 4.320 0.006 0.000 0.208 43 K C 1.966 178.586 176.600 0.033 0.000 1.048 43 K CA 1.548 57.882 56.287 0.079 0.000 0.932 43 K CB 0.000 32.570 32.500 0.116 0.000 0.715 43 K HN 0.288 nan 8.250 nan 0.000 0.437 44 E N 0.152 120.365 120.200 0.021 0.000 2.085 44 E HA -0.153 4.201 4.350 0.006 0.000 0.194 44 E C 1.495 178.091 176.600 -0.007 0.000 0.994 44 E CA 1.111 57.522 56.400 0.017 0.000 0.801 44 E CB 0.197 29.907 29.700 0.018 0.000 0.743 44 E HN 0.140 nan 8.360 nan 0.000 0.453 45 K N 0.474 120.853 120.400 -0.035 0.000 2.404 45 K HA 0.068 4.391 4.320 0.006 0.000 0.194 45 K C -0.122 176.401 176.600 -0.128 0.000 1.023 45 K CA 0.090 56.348 56.287 -0.048 0.000 1.094 45 K CB 0.409 32.900 32.500 -0.016 0.000 0.841 45 K HN 0.035 nan 8.250 nan 0.000 0.523 46 K N 0.625 120.878 120.400 -0.244 0.000 3.148 46 K HA -0.131 4.192 4.320 0.006 0.000 0.267 46 K C -0.802 175.375 176.600 -0.706 0.000 0.996 46 K CA 0.176 56.127 56.287 -0.560 0.000 0.737 46 K CB -1.578 30.809 32.500 -0.188 0.000 1.308 46 K HN -0.094 nan 8.250 nan 0.000 0.470 47 V N 2.212 121.751 119.914 -0.626 0.000 2.311 47 V HA 0.229 4.352 4.120 0.006 0.000 0.275 47 V C -0.508 175.337 176.094 -0.416 0.000 1.022 47 V CA -0.476 61.605 62.300 -0.365 0.000 0.830 47 V CB 0.192 31.918 31.823 -0.161 0.000 1.012 47 V HN 0.132 nan 8.190 nan 0.000 0.452 48 Y N 6.305 126.616 120.300 0.018 0.000 2.478 48 Y HA 0.490 5.043 4.550 0.004 0.000 0.329 48 Y C -2.108 173.779 175.900 -0.023 0.000 0.967 48 Y CA -3.681 54.418 58.100 -0.003 0.000 1.255 48 Y CB 1.019 39.495 38.460 0.025 0.000 1.103 48 Y HN 0.470 nan 8.280 nan 0.000 0.497 49 P HA 0.105 nan 4.420 nan 0.000 0.271 49 P C 0.073 177.345 177.300 -0.047 0.000 1.216 49 P CA -0.014 63.094 63.100 0.013 0.000 0.776 49 P CB 1.550 33.241 31.700 -0.017 0.000 0.881 50 D N 0.240 120.627 120.400 -0.021 0.000 2.301 50 D HA 0.060 4.703 4.640 0.006 0.000 0.206 50 D C 0.327 176.573 176.300 -0.091 0.000 0.979 50 D CA 0.783 54.755 54.000 -0.046 0.000 0.874 50 D CB 0.680 41.502 40.800 0.037 0.000 0.968 50 D HN 0.122 nan 8.370 nan 0.000 0.510 51 V N 0.833 120.710 119.914 -0.061 0.000 2.971 51 V HA 0.484 4.608 4.120 0.006 0.000 0.309 51 V C -1.953 174.086 176.094 -0.092 0.000 1.130 51 V CA -0.942 61.301 62.300 -0.095 0.000 0.964 51 V CB 2.737 34.529 31.823 -0.053 0.000 1.029 51 V HN -0.078 nan 8.190 nan 0.000 0.427 52 L N 5.886 126.992 121.223 -0.195 0.000 2.346 52 L HA 0.734 5.078 4.340 0.006 0.000 0.276 52 L C -1.781 174.911 176.870 -0.298 0.000 1.006 52 L CA -0.095 54.665 54.840 -0.132 0.000 0.817 52 L CB 1.881 43.872 42.059 -0.114 0.000 1.272 52 L HN 0.678 nan 8.230 nan 0.000 0.421 53 Y N 2.314 122.634 120.300 0.033 0.000 2.409 53 Y HA 0.716 5.266 4.550 -0.001 0.000 0.343 53 Y C 0.409 176.340 175.900 0.052 0.000 0.973 53 Y CA -0.218 57.928 58.100 0.076 0.000 1.064 53 Y CB 2.310 40.851 38.460 0.134 0.000 1.207 53 Y HN 0.763 nan 8.280 nan 0.000 0.452 54 T N -1.723 112.926 114.554 0.158 0.000 2.864 54 T HA 0.658 5.012 4.350 0.006 0.000 0.289 54 T C 0.083 174.830 174.700 0.079 0.000 1.082 54 T CA -0.784 61.370 62.100 0.090 0.000 1.009 54 T CB 1.242 70.129 68.868 0.031 0.000 1.234 54 T HN 0.604 nan 8.240 nan 0.000 0.526 55 S N 0.427 116.166 115.700 0.065 0.000 2.596 55 S HA 0.375 4.848 4.470 0.006 0.000 0.262 55 S C 0.581 175.199 174.600 0.031 0.000 1.218 55 S CA -0.801 57.434 58.200 0.057 0.000 0.998 55 S CB 0.052 63.365 63.200 0.188 0.000 1.060 55 S HN 0.714 nan 8.310 nan 0.000 0.552 56 K N 0.157 120.559 120.400 0.003 0.000 2.437 56 K HA 0.363 4.687 4.320 0.006 0.000 0.205 56 K C -0.575 175.997 176.600 -0.046 0.000 1.026 56 K CA 0.047 56.319 56.287 -0.024 0.000 1.153 56 K CB -0.442 32.042 32.500 -0.025 0.000 0.863 56 K HN 0.489 nan 8.250 nan 0.000 0.502 57 L N 0.557 121.778 121.223 -0.004 0.000 2.295 57 L HA 0.193 4.537 4.340 0.006 0.000 0.285 57 L C 1.462 178.326 176.870 -0.011 0.000 1.035 57 L CA -0.354 54.474 54.840 -0.019 0.000 0.806 57 L CB 1.782 43.817 42.059 -0.040 0.000 1.214 57 L HN -0.042 nan 8.230 nan 0.000 0.426 58 S N 1.913 117.581 115.700 -0.053 0.000 2.374 58 S HA -0.214 4.260 4.470 0.006 0.000 0.227 58 S C 1.924 176.477 174.600 -0.078 0.000 1.037 58 S CA 1.884 60.048 58.200 -0.061 0.000 1.024 58 S CB -0.253 62.905 63.200 -0.069 0.000 0.861 58 S HN 0.738 nan 8.310 nan 0.000 0.456 59 R N 1.698 122.122 120.500 -0.127 0.000 2.105 59 R HA 0.000 4.344 4.340 0.006 0.000 0.239 59 R C 2.230 178.403 176.300 -0.211 0.000 1.135 59 R CA 1.454 57.419 56.100 -0.224 0.000 0.967 59 R CB -0.637 29.402 30.300 -0.435 0.000 0.861 59 R HN 0.365 nan 8.270 nan 0.000 0.442 60 A N 1.563 124.291 122.820 -0.153 0.000 1.970 60 A HA 0.075 4.398 4.320 0.006 0.000 0.216 60 A C 2.228 179.785 177.584 -0.044 0.000 1.170 60 A CA 0.748 52.724 52.037 -0.101 0.000 0.645 60 A CB -0.253 18.643 19.000 -0.172 0.000 0.816 60 A HN 0.279 nan 8.150 nan 0.000 0.447 61 I N -0.489 120.061 120.570 -0.034 0.000 2.252 61 I HA -0.285 3.888 4.170 0.006 0.000 0.245 61 I C 2.731 178.834 176.117 -0.024 0.000 1.102 61 I CA 1.258 62.544 61.300 -0.024 0.000 1.385 61 I CB -0.415 37.570 38.000 -0.024 0.000 1.064 61 I HN 0.424 nan 8.210 nan 0.000 0.414 62 Q N 0.179 119.962 119.800 -0.029 0.000 2.050 62 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 62 Q C 2.253 178.248 176.000 -0.008 0.000 0.980 62 Q CA 2.112 57.903 55.803 -0.020 0.000 0.840 62 Q CB -0.311 28.412 28.738 -0.025 0.000 0.898 62 Q HN 0.473 nan 8.270 nan 0.000 0.424 63 T N 1.150 115.702 114.554 -0.003 0.000 2.635 63 T HA -0.253 4.101 4.350 0.006 0.000 0.267 63 T C 1.921 176.626 174.700 0.008 0.000 1.040 63 T CA 1.559 63.670 62.100 0.017 0.000 1.156 63 T CB -0.440 68.457 68.868 0.049 0.000 0.863 63 T HN 0.447 nan 8.240 nan 0.000 0.430 64 A N 1.788 124.607 122.820 -0.002 0.000 1.908 64 A HA -0.190 4.133 4.320 0.006 0.000 0.218 64 A C 2.144 179.719 177.584 -0.014 0.000 1.181 64 A CA 2.054 54.086 52.037 -0.009 0.000 0.627 64 A CB -0.947 18.044 19.000 -0.014 0.000 0.818 64 A HN 0.672 nan 8.150 nan 0.000 0.445 65 N N -0.424 118.268 118.700 -0.014 0.000 2.166 65 N HA -0.095 4.649 4.740 0.006 0.000 0.186 65 N C 1.624 177.131 175.510 -0.005 0.000 1.019 65 N CA 1.407 54.450 53.050 -0.013 0.000 0.856 65 N CB -0.289 38.192 38.487 -0.011 0.000 0.993 65 N HN 0.523 nan 8.380 nan 0.000 0.426 66 I N 1.015 121.586 120.570 0.001 0.000 2.286 66 I HA -0.185 3.988 4.170 0.006 0.000 0.245 66 I C 2.493 178.616 176.117 0.009 0.000 1.104 66 I CA 0.628 61.933 61.300 0.008 0.000 1.397 66 I CB -0.284 37.724 38.000 0.012 0.000 1.072 66 I HN 0.135 nan 8.210 nan 0.000 0.417 67 A N 0.901 123.726 122.820 0.008 0.000 1.902 67 A HA -0.131 4.192 4.320 0.006 0.000 0.217 67 A C 2.262 179.850 177.584 0.006 0.000 1.181 67 A CA 1.356 53.399 52.037 0.010 0.000 0.623 67 A CB -0.818 18.188 19.000 0.010 0.000 0.818 67 A HN 0.394 nan 8.150 nan 0.000 0.443 68 L N -0.826 120.392 121.223 -0.009 0.000 2.291 68 L HA -0.115 4.229 4.340 0.006 0.000 0.214 68 L C 2.520 179.384 176.870 -0.011 0.000 1.120 68 L CA 1.302 56.127 54.840 -0.026 0.000 0.799 68 L CB -0.368 41.652 42.059 -0.065 0.000 0.925 68 L HN 0.607 nan 8.230 nan 0.000 0.446 69 E N 0.425 120.626 120.200 0.002 0.000 2.072 69 E HA -0.187 4.166 4.350 0.006 0.000 0.190 69 E C 1.949 178.565 176.600 0.026 0.000 0.982 69 E CA 0.783 57.192 56.400 0.015 0.000 0.803 69 E CB 0.317 30.027 29.700 0.015 0.000 0.755 69 E HN 0.222 nan 8.360 nan 0.000 0.453 70 K N 0.178 120.594 120.400 0.027 0.000 2.148 70 K HA -0.039 4.284 4.320 0.006 0.000 0.204 70 K C 1.689 178.320 176.600 0.051 0.000 1.050 70 K CA 1.060 57.369 56.287 0.036 0.000 0.942 70 K CB -0.153 32.366 32.500 0.032 0.000 0.724 70 K HN 0.140 nan 8.250 nan 0.000 0.446 71 A N 0.844 123.697 122.820 0.055 0.000 2.278 71 A HA 0.029 4.352 4.320 0.006 0.000 0.212 71 A C -0.384 177.260 177.584 0.101 0.000 1.213 71 A CA 0.181 52.277 52.037 0.098 0.000 0.840 71 A CB -0.277 18.783 19.000 0.101 0.000 0.866 71 A HN 0.369 nan 8.150 nan 0.000 0.489 72 D N -1.170 119.267 120.400 0.061 0.000 2.689 72 D HA -0.129 4.515 4.640 0.006 0.000 0.237 72 D C 0.234 176.558 176.300 0.040 0.000 1.148 72 D CA 0.590 54.625 54.000 0.059 0.000 0.656 72 D CB -0.215 40.624 40.800 0.066 0.000 1.050 72 D HN 0.263 nan 8.370 nan 0.000 0.426 73 R N 0.224 120.691 120.500 -0.054 0.000 2.661 73 R HA 0.221 4.565 4.340 0.006 0.000 0.429 73 R C 1.176 177.236 176.300 -0.399 0.000 1.044 73 R CA -0.273 55.650 56.100 -0.296 0.000 1.065 73 R CB -0.148 29.997 30.300 -0.258 0.000 1.377 73 R HN 0.323 nan 8.270 nan 0.000 0.600 74 L N 0.364 121.493 121.223 -0.157 0.000 2.275 74 L HA -0.066 4.278 4.340 0.006 0.000 0.215 74 L C 1.959 178.781 176.870 -0.081 0.000 1.119 74 L CA 1.068 55.851 54.840 -0.094 0.000 0.790 74 L CB -0.148 41.921 42.059 0.017 0.000 0.919 74 L HN 0.397 nan 8.230 nan 0.000 0.443 75 W N 1.550 122.845 121.300 -0.009 0.000 2.800 75 W HA 0.108 4.767 4.660 -0.003 0.000 0.249 75 W C 0.916 177.425 176.519 -0.017 0.000 1.294 75 W CA -0.533 56.804 57.345 -0.014 0.000 1.402 75 W CB -1.064 28.386 29.460 -0.018 0.000 1.126 75 W HN 0.032 nan 8.180 nan 0.000 0.652 76 I N 1.603 121.884 120.570 -0.482 0.000 2.836 76 I HA 0.267 4.440 4.170 0.006 0.000 0.285 76 I C -1.799 174.238 176.117 -0.133 0.000 1.174 76 I CA -2.081 58.974 61.300 -0.409 0.000 1.405 76 I CB -0.256 37.390 38.000 -0.590 0.000 1.385 76 I HN -0.380 nan 8.210 nan 0.000 0.594 77 P HA 0.234 nan 4.420 nan 0.000 0.272 77 P C -0.864 176.353 177.300 -0.137 0.000 1.230 77 P CA -0.251 62.813 63.100 -0.060 0.000 0.788 77 P CB 1.087 32.761 31.700 -0.044 0.000 0.949 78 V N 2.612 122.448 119.914 -0.130 0.000 2.638 78 V HA 0.409 4.532 4.120 0.006 0.000 0.306 78 V C -0.252 175.740 176.094 -0.170 0.000 1.052 78 V CA -0.636 61.566 62.300 -0.164 0.000 0.885 78 V CB 1.792 33.557 31.823 -0.097 0.000 0.999 78 V HN 0.519 nan 8.190 nan 0.000 0.424 79 N N 3.943 122.481 118.700 -0.270 0.000 2.269 79 N HA 0.656 5.400 4.740 0.006 0.000 0.304 79 N C -1.014 174.493 175.510 -0.004 0.000 1.072 79 N CA -0.799 52.157 53.050 -0.157 0.000 0.802 79 N CB 3.022 41.355 38.487 -0.257 0.000 1.348 79 N HN 0.592 nan 8.380 nan 0.000 0.484 80 R N 0.075 120.622 120.500 0.077 0.000 2.744 80 R HA 0.641 4.984 4.340 0.006 0.000 0.279 80 R C -0.868 175.461 176.300 0.048 0.000 0.977 80 R CA -0.859 55.285 56.100 0.073 0.000 0.906 80 R CB 2.252 32.570 30.300 0.030 0.000 1.197 80 R HN 0.510 nan 8.270 nan 0.000 0.463 81 S N 1.321 116.981 115.700 -0.066 0.000 2.546 81 S HA 0.237 4.711 4.470 0.006 0.000 0.274 81 S C 0.452 174.958 174.600 -0.155 0.000 1.121 81 S CA -0.969 57.077 58.200 -0.256 0.000 0.887 81 S CB 0.861 63.444 63.200 -1.028 0.000 1.094 81 S HN 0.866 nan 8.310 nan 0.000 0.474 82 W N 4.703 125.924 121.300 -0.132 0.000 2.392 82 W HA -0.035 4.625 4.660 -0.001 0.000 0.279 82 W C 0.883 177.289 176.519 -0.188 0.000 1.225 82 W CA 0.593 57.859 57.345 -0.132 0.000 1.233 82 W CB -0.561 28.902 29.460 0.006 0.000 1.122 82 W HN 0.703 nan 8.180 nan 0.000 0.561 83 R N 0.980 120.873 120.500 -1.011 0.000 2.285 83 R HA 0.015 4.358 4.340 0.006 0.000 0.213 83 R C 1.931 177.963 176.300 -0.447 0.000 1.068 83 R CA 0.811 56.309 56.100 -1.004 0.000 1.004 83 R CB -0.272 29.396 30.300 -1.053 0.000 0.873 83 R HN 0.299 nan 8.270 nan 0.000 0.467 84 L N 0.458 121.495 121.223 -0.311 0.000 2.607 84 L HA 0.103 4.446 4.340 0.006 0.000 0.228 84 L C 0.010 176.888 176.870 0.013 0.000 1.123 84 L CA -0.383 54.401 54.840 -0.093 0.000 0.890 84 L CB -0.180 41.868 42.059 -0.019 0.000 1.103 84 L HN 0.032 nan 8.230 nan 0.000 0.468 85 N N 1.043 119.682 118.700 -0.102 0.000 2.340 85 N HA -0.010 4.733 4.740 0.006 0.000 0.236 85 N C 0.329 175.763 175.510 -0.126 0.000 1.296 85 N CA -0.009 52.900 53.050 -0.236 0.000 0.896 85 N CB 0.394 38.434 38.487 -0.745 0.000 1.127 85 N HN 0.022 nan 8.380 nan 0.000 0.442 86 E N 0.756 120.710 120.200 -0.410 0.000 2.442 86 E HA -0.074 4.279 4.350 0.006 0.000 0.260 86 E C -0.005 176.682 176.600 0.144 0.000 1.148 86 E CA -0.262 56.058 56.400 -0.134 0.000 0.976 86 E CB 0.540 30.067 29.700 -0.288 0.000 0.967 86 E HN 0.266 nan 8.360 nan 0.000 0.454 87 R N 2.804 123.366 120.500 0.103 0.000 2.585 87 R HA -0.087 4.257 4.340 0.006 0.000 0.275 87 R C -0.441 175.936 176.300 0.129 0.000 1.018 87 R CA 0.000 56.149 56.100 0.082 0.000 1.072 87 R CB -0.038 30.175 30.300 -0.145 0.000 0.953 87 R HN 0.692 nan 8.270 nan 0.000 0.419 88 H N 4.380 123.445 119.070 -0.008 0.000 2.848 88 H HA -0.059 4.500 4.556 0.005 0.000 0.317 88 H C -0.384 174.825 175.328 -0.198 0.000 1.046 88 H CA 0.398 56.284 56.048 -0.270 0.000 1.470 88 H CB 0.507 29.823 29.762 -0.745 0.000 1.483 88 H HN 0.566 nan 8.280 nan 0.000 0.548 89 Y N 4.018 124.155 120.300 -0.272 0.000 2.470 89 Y HA 0.085 4.639 4.550 0.006 0.000 0.284 89 Y C 1.699 177.493 175.900 -0.178 0.000 1.188 89 Y CA 0.680 58.658 58.100 -0.203 0.000 1.269 89 Y CB -0.091 38.247 38.460 -0.204 0.000 1.094 89 Y HN 1.093 nan 8.280 nan 0.000 0.518 90 G N 0.636 109.540 108.800 0.174 0.000 2.582 90 G HA2 -0.479 3.484 3.960 0.006 0.000 0.288 90 G HA3 -0.479 3.484 3.960 0.006 0.000 0.288 90 G C 0.863 175.798 174.900 0.059 0.000 1.247 90 G CA 0.584 45.762 45.100 0.130 0.000 0.972 90 G HN 0.348 nan 8.290 nan 0.000 0.557 91 D N 0.309 120.704 120.400 -0.008 0.000 2.350 91 D HA 0.071 4.715 4.640 0.006 0.000 0.216 91 D C 2.504 178.805 176.300 0.001 0.000 0.968 91 D CA 1.083 55.095 54.000 0.019 0.000 0.894 91 D CB -0.183 40.622 40.800 0.009 0.000 0.909 91 D HN 0.399 nan 8.370 nan 0.000 0.520 92 L N -0.094 121.069 121.223 -0.100 0.000 2.395 92 L HA 0.051 4.394 4.340 0.006 0.000 0.218 92 L C 0.803 177.614 176.870 -0.097 0.000 1.130 92 L CA 0.175 54.904 54.840 -0.185 0.000 0.826 92 L CB -0.335 41.320 42.059 -0.673 0.000 0.941 92 L HN -0.023 nan 8.230 nan 0.000 0.451 93 Q N 0.604 120.391 119.800 -0.022 0.000 2.269 93 Q HA 0.105 4.448 4.340 0.006 0.000 0.300 93 Q C 1.227 177.134 176.000 -0.155 0.000 1.070 93 Q CA 0.840 56.660 55.803 0.029 0.000 0.957 93 Q CB 0.303 29.086 28.738 0.076 0.000 1.131 93 Q HN 0.417 nan 8.270 nan 0.000 0.377 94 G N 2.491 111.132 108.800 -0.264 0.000 2.179 94 G HA2 -0.292 3.671 3.960 0.006 0.000 0.260 94 G HA3 -0.292 3.671 3.960 0.006 0.000 0.260 94 G C -0.057 174.503 174.900 -0.567 0.000 0.977 94 G CA 0.056 44.572 45.100 -0.974 0.000 0.641 94 G HN 0.475 nan 8.290 nan 0.000 0.533 95 K N 0.693 120.969 120.400 -0.207 0.000 2.098 95 K HA 0.388 4.711 4.320 0.006 0.000 0.258 95 K C -0.411 176.129 176.600 -0.100 0.000 0.973 95 K CA -0.733 55.514 56.287 -0.067 0.000 0.898 95 K CB 1.124 33.694 32.500 0.116 0.000 1.057 95 K HN 0.183 nan 8.250 nan 0.000 0.447 96 D N 2.010 122.342 120.400 -0.114 0.000 2.390 96 D HA -0.003 4.640 4.640 0.006 0.000 0.249 96 D C 0.322 176.547 176.300 -0.125 0.000 1.144 96 D CA 0.323 54.221 54.000 -0.171 0.000 0.880 96 D CB 0.991 41.712 40.800 -0.132 0.000 1.182 96 D HN 0.392 nan 8.370 nan 0.000 0.451 97 K N 2.621 122.836 120.400 -0.308 0.000 2.097 97 K HA -0.112 4.211 4.320 0.006 0.000 0.205 97 K C 1.823 178.409 176.600 -0.024 0.000 1.050 97 K CA 1.196 57.330 56.287 -0.255 0.000 0.938 97 K CB 0.022 32.256 32.500 -0.444 0.000 0.718 97 K HN 0.459 nan 8.250 nan 0.000 0.442 98 A N 1.610 124.367 122.820 -0.104 0.000 1.898 98 A HA -0.204 4.119 4.320 0.006 0.000 0.216 98 A C 2.086 179.624 177.584 -0.076 0.000 1.181 98 A CA 1.506 53.471 52.037 -0.120 0.000 0.620 98 A CB -0.402 18.534 19.000 -0.108 0.000 0.819 98 A HN 0.403 nan 8.150 nan 0.000 0.442 99 E N -0.540 119.639 120.200 -0.036 0.000 2.110 99 E HA -0.166 4.187 4.350 0.006 0.000 0.193 99 E C 1.814 178.446 176.600 0.054 0.000 0.988 99 E CA 1.666 58.060 56.400 -0.010 0.000 0.804 99 E CB -0.164 29.525 29.700 -0.018 0.000 0.745 99 E HN 0.533 nan 8.360 nan 0.000 0.458 100 T N 1.382 116.046 114.554 0.184 0.000 2.821 100 T HA -0.138 4.215 4.350 0.006 0.000 0.267 100 T C 1.745 176.708 174.700 0.439 0.000 1.046 100 T CA 1.062 63.413 62.100 0.419 0.000 1.139 100 T CB -0.228 69.076 68.868 0.726 0.000 0.871 100 T HN 0.163 nan 8.240 nan 0.000 0.454 101 L N 1.291 122.579 121.223 0.108 0.000 2.046 101 L HA -0.009 4.334 4.340 0.006 0.000 0.208 101 L C 2.077 178.908 176.870 -0.065 0.000 1.077 101 L CA 1.800 56.484 54.840 -0.261 0.000 0.747 101 L CB -0.433 41.080 42.059 -0.911 0.000 0.896 101 L HN 0.076 nan 8.230 nan 0.000 0.432 102 K N -0.365 119.999 120.400 -0.060 0.000 2.103 102 K HA -0.185 4.139 4.320 0.006 0.000 0.204 102 K C 2.138 178.717 176.600 -0.034 0.000 1.052 102 K CA 1.456 57.715 56.287 -0.047 0.000 0.945 102 K CB -0.214 32.252 32.500 -0.057 0.000 0.722 102 K HN 0.337 nan 8.250 nan 0.000 0.443 103 K N 0.587 120.956 120.400 -0.053 0.000 2.026 103 K HA -0.121 4.202 4.320 0.006 0.000 0.208 103 K C 1.589 178.059 176.600 -0.217 0.000 1.048 103 K CA 1.474 57.649 56.287 -0.186 0.000 0.929 103 K CB -0.030 32.276 32.500 -0.324 0.000 0.713 103 K HN -0.002 nan 8.250 nan 0.000 0.439 104 F N 0.208 120.221 119.950 0.106 0.000 2.619 104 F HA 0.270 4.800 4.527 0.006 0.000 0.293 104 F C 1.061 176.902 175.800 0.068 0.000 1.119 104 F CA 0.803 58.870 58.000 0.112 0.000 1.445 104 F CB 0.477 39.597 39.000 0.201 0.000 1.119 104 F HN 0.338 nan 8.300 nan 0.000 0.573 105 G N 0.456 109.383 108.800 0.212 0.000 2.690 105 G HA2 -0.231 3.733 3.960 0.006 0.000 0.686 105 G HA3 -0.231 3.733 3.960 0.006 0.000 0.686 105 G C 0.407 175.395 174.900 0.147 0.000 1.277 105 G CA -0.098 45.075 45.100 0.121 0.000 0.799 105 G HN 0.243 nan 8.290 nan 0.000 0.613 106 E N -0.157 120.094 120.200 0.084 0.000 2.077 106 E HA -0.175 4.178 4.350 0.006 0.000 0.193 106 E C 2.106 178.790 176.600 0.141 0.000 0.989 106 E CA 1.826 58.293 56.400 0.112 0.000 0.800 106 E CB -0.006 29.728 29.700 0.057 0.000 0.746 106 E HN 0.580 nan 8.360 nan 0.000 0.452 107 E N 0.988 121.234 120.200 0.077 0.000 2.012 107 E HA -0.213 4.140 4.350 0.006 0.000 0.197 107 E C 1.921 178.504 176.600 -0.029 0.000 1.007 107 E CA 1.748 58.165 56.400 0.029 0.000 0.816 107 E CB 0.016 29.723 29.700 0.011 0.000 0.762 107 E HN 0.062 nan 8.360 nan 0.000 0.451 108 K N -0.804 119.562 120.400 -0.057 0.000 2.057 108 K HA -0.144 4.179 4.320 0.006 0.000 0.207 108 K C 2.175 178.556 176.600 -0.366 0.000 1.049 108 K CA 1.207 57.302 56.287 -0.321 0.000 0.931 108 K CB -0.414 31.916 32.500 -0.284 0.000 0.714 108 K HN 0.160 nan 8.250 nan 0.000 0.440 109 F N 2.510 122.378 119.950 -0.137 0.000 2.065 109 F HA -0.281 4.250 4.527 0.006 0.000 0.298 109 F C 1.598 177.405 175.800 0.011 0.000 1.112 109 F CA 1.952 59.956 58.000 0.007 0.000 1.212 109 F CB -0.351 38.725 39.000 0.127 0.000 0.975 109 F HN 0.119 nan 8.300 nan 0.000 0.476 110 N N -1.403 117.382 118.700 0.142 0.000 2.331 110 N HA -0.134 4.609 4.740 0.006 0.000 0.180 110 N C 1.550 177.036 175.510 -0.040 0.000 1.019 110 N CA 1.314 54.399 53.050 0.058 0.000 0.881 110 N CB -0.137 38.421 38.487 0.119 0.000 0.972 110 N HN 0.268 nan 8.380 nan 0.000 0.435 111 T N 0.204 114.683 114.554 -0.126 0.000 2.737 111 T HA -0.106 4.248 4.350 0.006 0.000 0.265 111 T C 1.288 175.940 174.700 -0.080 0.000 1.038 111 T CA 1.017 63.032 62.100 -0.141 0.000 1.144 111 T CB -0.310 68.402 68.868 -0.259 0.000 0.866 111 T HN 0.221 nan 8.240 nan 0.000 0.434 112 Y N 1.362 121.561 120.300 -0.169 0.000 2.181 112 Y HA 0.014 4.568 4.550 0.006 0.000 0.288 112 Y C 2.641 178.438 175.900 -0.171 0.000 1.146 112 Y CA 0.462 58.433 58.100 -0.215 0.000 1.164 112 Y CB -0.628 37.629 38.460 -0.338 0.000 0.982 112 Y HN 0.073 nan 8.280 nan 0.000 0.515 113 R N -0.284 120.190 120.500 -0.044 0.000 2.062 113 R HA -0.000 4.343 4.340 0.006 0.000 0.229 113 R C 1.248 177.557 176.300 0.016 0.000 1.128 113 R CA 1.077 57.170 56.100 -0.010 0.000 0.960 113 R CB 0.219 30.442 30.300 -0.128 0.000 0.855 113 R HN 0.015 nan 8.270 nan 0.000 0.432 114 R N 0.048 120.555 120.500 0.012 0.000 2.572 114 R HA 0.155 4.498 4.340 0.006 0.000 0.370 114 R C -0.131 176.196 176.300 0.045 0.000 1.005 114 R CA 0.071 56.192 56.100 0.036 0.000 1.146 114 R CB 1.193 31.525 30.300 0.054 0.000 1.390 114 R HN 0.167 nan 8.270 nan 0.000 0.553 115 S N -0.359 115.359 115.700 0.029 0.000 2.593 115 S HA 0.093 4.566 4.470 0.006 0.000 0.269 115 S C 0.994 175.646 174.600 0.087 0.000 1.334 115 S CA -0.546 57.687 58.200 0.055 0.000 1.015 115 S CB 0.752 63.969 63.200 0.028 0.000 0.912 115 S HN 0.205 nan 8.310 nan 0.000 0.541 116 F N 1.787 121.730 119.950 -0.012 0.000 2.163 116 F HA 0.047 4.577 4.527 0.005 0.000 0.297 116 F C 1.353 177.143 175.800 -0.017 0.000 1.094 116 F CA 1.725 59.717 58.000 -0.014 0.000 1.290 116 F CB -0.152 38.843 39.000 -0.009 0.000 1.017 116 F HN 0.760 nan 8.300 nan 0.000 0.483 117 D N -0.875 119.464 120.400 -0.102 0.000 2.540 117 D HA 0.156 4.799 4.640 0.006 0.000 0.229 117 D C -0.725 175.520 176.300 -0.093 0.000 1.250 117 D CA 0.195 54.080 54.000 -0.192 0.000 0.817 117 D CB -0.597 40.145 40.800 -0.097 0.000 1.060 117 D HN 0.035 nan 8.370 nan 0.000 0.508 118 V N 2.404 122.290 119.914 -0.047 0.000 2.311 118 V HA 0.426 4.549 4.120 0.006 0.000 0.275 118 V C -2.270 173.826 176.094 0.002 0.000 1.022 118 V CA -1.413 60.884 62.300 -0.005 0.000 0.830 118 V CB 1.449 33.290 31.823 0.030 0.000 1.012 118 V HN 0.030 nan 8.190 nan 0.000 0.452 119 P HA 0.434 nan 4.420 nan 0.000 0.279 119 P C -2.750 174.464 177.300 -0.143 0.000 1.252 119 P CA -2.068 60.971 63.100 -0.101 0.000 0.811 119 P CB 0.318 31.942 31.700 -0.128 0.000 1.035 120 P HA 0.253 nan 4.420 nan 0.000 0.274 120 P C -2.380 174.651 177.300 -0.449 0.000 1.256 120 P CA -1.709 60.932 63.100 -0.764 0.000 0.795 120 P CB -1.423 29.907 31.700 -0.618 0.000 1.038 121 P HA 0.116 nan 4.420 nan 0.000 0.268 121 P C -2.383 174.832 177.300 -0.143 0.000 1.208 121 P CA -1.169 61.810 63.100 -0.202 0.000 0.777 121 P CB -1.195 30.431 31.700 -0.122 0.000 0.875 122 P HA 0.200 nan 4.420 nan 0.000 0.271 122 P C 0.110 177.382 177.300 -0.046 0.000 1.218 122 P CA -0.028 63.017 63.100 -0.092 0.000 0.780 122 P CB 0.701 32.342 31.700 -0.099 0.000 0.901 123 I N 1.116 121.673 120.570 -0.021 0.000 2.713 123 I HA 0.175 4.348 4.170 0.006 0.000 0.300 123 I C 0.387 176.507 176.117 0.005 0.000 1.009 123 I CA -0.371 60.949 61.300 0.033 0.000 1.305 123 I CB 0.846 38.918 38.000 0.119 0.000 1.430 123 I HN 0.274 nan 8.210 nan 0.000 0.546 124 D N 3.495 123.910 120.400 0.025 0.000 2.264 124 D HA 0.370 5.014 4.640 0.006 0.000 0.249 124 D C 0.762 177.063 176.300 0.002 0.000 1.070 124 D CA 0.206 54.208 54.000 0.005 0.000 0.912 124 D CB 1.808 42.615 40.800 0.012 0.000 1.193 124 D HN 0.592 nan 8.370 nan 0.000 0.427 125 A N 1.839 124.649 122.820 -0.017 0.000 2.019 125 A HA -0.134 4.189 4.320 0.006 0.000 0.219 125 A C 1.966 179.542 177.584 -0.013 0.000 1.164 125 A CA 1.804 53.828 52.037 -0.021 0.000 0.644 125 A CB -0.652 18.328 19.000 -0.034 0.000 0.805 125 A HN 0.573 nan 8.150 nan 0.000 0.449 126 S N -0.592 115.101 115.700 -0.013 0.000 2.527 126 S HA 0.072 4.545 4.470 0.006 0.000 0.222 126 S C 1.100 175.686 174.600 -0.025 0.000 0.985 126 S CA 0.558 58.747 58.200 -0.018 0.000 0.921 126 S CB -0.693 62.498 63.200 -0.016 0.000 0.772 126 S HN 0.521 nan 8.310 nan 0.000 0.529 127 S N 3.240 118.936 115.700 -0.006 0.000 2.558 127 S HA 0.156 4.630 4.470 0.006 0.000 0.288 127 S C -1.180 173.367 174.600 -0.087 0.000 1.318 127 S CA -0.986 57.206 58.200 -0.013 0.000 1.056 127 S CB 0.671 63.916 63.200 0.075 0.000 0.853 127 S HN 0.223 nan 8.310 nan 0.000 0.505 128 P HA 0.007 nan 4.420 nan 0.000 0.223 128 P C 0.373 177.417 177.300 -0.428 0.000 1.151 128 P CA 1.073 63.925 63.100 -0.412 0.000 0.787 128 P CB -0.089 31.209 31.700 -0.669 0.000 0.788 129 F N -0.491 119.525 119.950 0.110 0.000 2.664 129 F HA 0.244 4.773 4.527 0.005 0.000 0.301 129 F C 1.367 177.232 175.800 0.107 0.000 1.126 129 F CA -0.389 57.691 58.000 0.133 0.000 1.373 129 F CB -0.660 38.447 39.000 0.178 0.000 1.042 129 F HN -0.173 nan 8.300 nan 0.000 0.535 130 S N -0.048 115.758 115.700 0.177 0.000 2.585 130 S HA 0.283 4.756 4.470 0.006 0.000 0.277 130 S C 0.794 175.484 174.600 0.150 0.000 1.241 130 S CA -0.332 57.959 58.200 0.152 0.000 1.041 130 S CB 1.282 64.526 63.200 0.073 0.000 0.987 130 S HN 0.260 nan 8.310 nan 0.000 0.512 131 Q N 1.628 121.532 119.800 0.173 0.000 2.219 131 Q HA 0.292 4.635 4.340 0.006 0.000 0.209 131 Q C -0.253 175.839 176.000 0.154 0.000 0.854 131 Q CA 0.057 55.997 55.803 0.229 0.000 0.960 131 Q CB 0.263 29.243 28.738 0.404 0.000 1.116 131 Q HN 0.608 nan 8.270 nan 0.000 0.500 132 K N -0.000 120.430 120.400 0.050 0.000 2.436 132 K HA 0.223 4.547 4.320 0.006 0.000 0.282 132 K C 0.765 177.383 176.600 0.029 0.000 1.044 132 K CA 1.073 57.360 56.287 -0.000 0.000 1.028 132 K CB -0.083 32.392 32.500 -0.043 0.000 0.919 132 K HN 0.307 nan 8.250 nan 0.000 0.474 133 G N 3.038 111.858 108.800 0.033 0.000 2.199 133 G HA2 -0.228 3.735 3.960 0.006 0.000 0.254 133 G HA3 -0.228 3.735 3.960 0.006 0.000 0.254 133 G C -0.398 174.527 174.900 0.042 0.000 0.982 133 G CA 0.121 45.233 45.100 0.020 0.000 0.632 133 G HN 0.721 nan 8.290 nan 0.000 0.529 134 D N 0.375 120.844 120.400 0.116 0.000 2.443 134 D HA 0.263 4.906 4.640 0.006 0.000 0.239 134 D C 1.341 177.633 176.300 -0.013 0.000 1.136 134 D CA 0.207 54.257 54.000 0.084 0.000 0.879 134 D CB 0.786 41.688 40.800 0.170 0.000 1.195 134 D HN 0.444 nan 8.370 nan 0.000 0.443 135 E N 2.017 122.171 120.200 -0.077 0.000 2.118 135 E HA -0.240 4.113 4.350 0.006 0.000 0.195 135 E C 1.642 178.130 176.600 -0.187 0.000 0.992 135 E CA 0.802 57.131 56.400 -0.118 0.000 0.804 135 E CB 0.194 29.841 29.700 -0.089 0.000 0.741 135 E HN 0.434 nan 8.360 nan 0.000 0.458 136 R N -0.649 119.661 120.500 -0.317 0.000 2.316 136 R HA -0.113 4.230 4.340 0.006 0.000 0.202 136 R C 0.441 176.432 176.300 -0.515 0.000 1.029 136 R CA 0.955 56.799 56.100 -0.426 0.000 1.018 136 R CB -0.155 29.812 30.300 -0.555 0.000 0.888 136 R HN 0.222 nan 8.270 nan 0.000 0.471 137 Y N 1.600 121.883 120.300 -0.029 0.000 2.636 137 Y HA 0.237 4.789 4.550 0.004 0.000 0.260 137 Y C 1.358 177.187 175.900 -0.118 0.000 1.177 137 Y CA -0.917 57.150 58.100 -0.055 0.000 1.209 137 Y CB 0.515 38.942 38.460 -0.055 0.000 1.166 137 Y HN 0.117 nan 8.280 nan 0.000 0.531 138 K N -0.944 119.378 120.400 -0.130 0.000 2.365 138 K HA -0.109 4.214 4.320 0.006 0.000 0.199 138 K C 0.074 176.423 176.600 -0.419 0.000 1.045 138 K CA 1.436 57.538 56.287 -0.308 0.000 0.962 138 K CB -0.284 31.933 32.500 -0.472 0.000 0.759 138 K HN 0.265 nan 8.250 nan 0.000 0.469 139 Y N 1.234 121.558 120.300 0.040 0.000 2.524 139 Y HA 0.248 4.810 4.550 0.021 0.000 0.266 139 Y C 0.225 176.157 175.900 0.053 0.000 1.180 139 Y CA -0.732 57.394 58.100 0.043 0.000 1.244 139 Y CB 0.693 39.182 38.460 0.048 0.000 1.125 139 Y HN -0.207 nan 8.280 nan 0.000 0.524 140 V N 0.379 120.362 119.914 0.114 0.000 2.612 140 V HA 0.110 4.233 4.120 0.006 0.000 0.301 140 V C -0.012 176.081 176.094 -0.001 0.000 1.046 140 V CA -1.364 60.974 62.300 0.064 0.000 0.946 140 V CB 1.569 33.333 31.823 -0.100 0.000 1.003 140 V HN 0.025 nan 8.190 nan 0.000 0.459 141 D N 5.786 126.194 120.400 0.014 0.000 2.520 141 D HA 0.009 4.652 4.640 0.006 0.000 0.243 141 D C -1.352 174.900 176.300 -0.080 0.000 1.160 141 D CA -1.219 52.773 54.000 -0.013 0.000 0.877 141 D CB 1.468 42.276 40.800 0.012 0.000 1.150 141 D HN 0.234 nan 8.370 nan 0.000 0.494 142 P HA -0.109 nan 4.420 nan 0.000 0.222 142 P C 0.657 177.880 177.300 -0.128 0.000 1.147 142 P CA 0.735 63.769 63.100 -0.109 0.000 0.790 142 P CB 0.233 31.886 31.700 -0.079 0.000 0.780 143 N N -0.522 118.120 118.700 -0.096 0.000 2.459 143 N HA -0.048 4.696 4.740 0.006 0.000 0.181 143 N C 1.522 176.966 175.510 -0.111 0.000 1.046 143 N CA 0.476 53.471 53.050 -0.092 0.000 0.904 143 N CB -0.188 38.266 38.487 -0.054 0.000 0.964 143 N HN 0.088 nan 8.380 nan 0.000 0.444 144 V N 1.043 120.878 119.914 -0.132 0.000 3.590 144 V HA 0.157 4.280 4.120 0.006 0.000 0.265 144 V C 0.564 176.493 176.094 -0.275 0.000 1.239 144 V CA 0.110 62.335 62.300 -0.125 0.000 1.117 144 V CB -0.005 31.811 31.823 -0.011 0.000 0.818 144 V HN 0.077 nan 8.190 nan 0.000 0.451 145 L N 4.068 125.051 121.223 -0.399 0.000 2.418 145 L HA 0.283 4.626 4.340 0.006 0.000 0.274 145 L C -1.766 174.799 176.870 -0.509 0.000 1.135 145 L CA -1.216 53.291 54.840 -0.554 0.000 0.870 145 L CB 0.151 41.895 42.059 -0.525 0.000 1.154 145 L HN 0.192 nan 8.230 nan 0.000 0.462 146 P HA 0.129 nan 4.420 nan 0.000 0.276 146 P C -0.437 176.313 177.300 -0.918 0.000 1.244 146 P CA -0.380 62.342 63.100 -0.630 0.000 0.801 146 P CB 1.128 32.482 31.700 -0.576 0.000 1.006 147 E N -0.898 118.885 120.200 -0.695 0.000 2.498 147 E HA 0.155 4.508 4.350 0.006 0.000 0.203 147 E C 0.121 176.363 176.600 -0.596 0.000 1.013 147 E CA 0.097 56.092 56.400 -0.676 0.000 0.927 147 E CB 0.694 30.194 29.700 -0.333 0.000 1.012 147 E HN 0.465 nan 8.360 nan 0.000 0.482 148 T N -0.046 114.185 114.554 -0.539 0.000 2.927 148 T HA 0.177 4.530 4.350 0.006 0.000 0.350 148 T C -2.073 172.498 174.700 -0.214 0.000 1.746 148 T CA -0.652 61.318 62.100 -0.217 0.000 1.081 148 T CB 1.435 70.208 68.868 -0.158 0.000 1.551 148 T HN -0.004 nan 8.240 nan 0.000 0.489 149 E N 0.897 121.008 120.200 -0.148 0.000 2.390 149 E HA 0.616 4.969 4.350 0.006 0.000 0.277 149 E C -0.939 175.556 176.600 -0.174 0.000 0.939 149 E CA -0.966 55.345 56.400 -0.147 0.000 0.769 149 E CB 2.273 31.919 29.700 -0.090 0.000 1.251 149 E HN 0.742 nan 8.360 nan 0.000 0.450 150 S N 0.732 116.325 115.700 -0.178 0.000 2.747 150 S HA 0.308 4.781 4.470 0.006 0.000 0.300 150 S C 0.714 175.175 174.600 -0.232 0.000 1.121 150 S CA -0.708 57.366 58.200 -0.210 0.000 0.995 150 S CB 1.142 64.203 63.200 -0.231 0.000 1.113 150 S HN 0.531 nan 8.310 nan 0.000 0.547 151 L N 1.083 122.150 121.223 -0.260 0.000 2.141 151 L HA 0.144 4.487 4.340 0.006 0.000 0.209 151 L C 2.542 179.197 176.870 -0.359 0.000 1.094 151 L CA 2.235 56.941 54.840 -0.224 0.000 0.763 151 L CB -1.434 40.569 42.059 -0.093 0.000 0.908 151 L HN 0.924 nan 8.230 nan 0.000 0.437 152 A N -0.399 121.962 122.820 -0.764 0.000 1.908 152 A HA -0.188 4.136 4.320 0.006 0.000 0.218 152 A C 2.243 179.651 177.584 -0.293 0.000 1.181 152 A CA 2.121 53.699 52.037 -0.764 0.000 0.627 152 A CB -0.882 17.560 19.000 -0.930 0.000 0.818 152 A HN 0.505 nan 8.150 nan 0.000 0.445 153 L N -0.687 120.396 121.223 -0.233 0.000 2.109 153 L HA -0.121 4.222 4.340 0.006 0.000 0.207 153 L C 2.497 179.327 176.870 -0.066 0.000 1.086 153 L CA 0.710 55.478 54.840 -0.120 0.000 0.760 153 L CB -0.534 41.459 42.059 -0.109 0.000 0.910 153 L HN 0.235 nan 8.230 nan 0.000 0.437 154 V N 0.450 120.321 119.914 -0.071 0.000 2.287 154 V HA -0.330 3.793 4.120 0.006 0.000 0.248 154 V C 2.347 178.414 176.094 -0.045 0.000 1.053 154 V CA 2.054 64.340 62.300 -0.023 0.000 1.027 154 V CB -0.352 31.459 31.823 -0.020 0.000 0.646 154 V HN 0.315 nan 8.190 nan 0.000 0.447 155 I N 0.024 120.563 120.570 -0.053 0.000 2.208 155 I HA -0.251 3.923 4.170 0.006 0.000 0.245 155 I C 2.291 178.375 176.117 -0.055 0.000 1.097 155 I CA 1.664 62.936 61.300 -0.046 0.000 1.363 155 I CB -0.509 37.499 38.000 0.014 0.000 1.051 155 I HN 0.326 nan 8.210 nan 0.000 0.413 156 D N 0.803 121.179 120.400 -0.040 0.000 2.144 156 D HA -0.183 4.460 4.640 0.006 0.000 0.199 156 D C 2.185 178.467 176.300 -0.029 0.000 0.984 156 D CA 1.257 55.241 54.000 -0.026 0.000 0.834 156 D CB -0.158 40.633 40.800 -0.014 0.000 0.955 156 D HN 0.429 nan 8.370 nan 0.000 0.465 157 R N 0.253 120.729 120.500 -0.040 0.000 2.246 157 R HA 0.164 4.507 4.340 0.006 0.000 0.199 157 R C 2.073 178.249 176.300 -0.206 0.000 0.984 157 R CA 0.311 56.356 56.100 -0.091 0.000 1.015 157 R CB -0.973 29.299 30.300 -0.046 0.000 0.930 157 R HN 0.183 nan 8.270 nan 0.000 0.475 158 L N 0.141 121.271 121.223 -0.154 0.000 2.095 158 L HA 0.147 4.491 4.340 0.006 0.000 0.204 158 L C 1.850 178.687 176.870 -0.055 0.000 1.080 158 L CA 1.054 55.811 54.840 -0.138 0.000 0.759 158 L CB -0.113 41.880 42.059 -0.110 0.000 0.914 158 L HN 0.198 nan 8.230 nan 0.000 0.439 159 L N 0.118 121.294 121.223 -0.078 0.000 2.081 159 L HA -0.192 4.152 4.340 0.006 0.000 0.212 159 L C -0.365 176.530 176.870 0.042 0.000 1.080 159 L CA 1.441 56.248 54.840 -0.056 0.000 0.754 159 L CB -1.898 40.072 42.059 -0.149 0.000 0.893 159 L HN 0.300 nan 8.230 nan 0.000 0.433 160 P HA -0.185 nan 4.420 nan 0.000 0.221 160 P C 1.214 178.548 177.300 0.055 0.000 1.150 160 P CA 1.169 64.289 63.100 0.034 0.000 0.800 160 P CB -0.008 31.711 31.700 0.032 0.000 0.787 161 Y N -0.911 119.346 120.300 -0.071 0.000 2.220 161 Y HA -0.120 4.428 4.550 -0.003 0.000 0.291 161 Y C 2.328 178.177 175.900 -0.086 0.000 1.129 161 Y CA 1.165 59.211 58.100 -0.091 0.000 1.161 161 Y CB -0.849 37.529 38.460 -0.136 0.000 0.997 161 Y HN 0.009 nan 8.280 nan 0.000 0.522 162 W N 1.345 122.557 121.300 -0.146 0.000 2.335 162 W HA -0.283 4.384 4.660 0.012 0.000 0.311 162 W C 1.706 178.088 176.519 -0.227 0.000 1.213 162 W CA 2.307 59.510 57.345 -0.237 0.000 1.274 162 W CB -0.400 28.944 29.460 -0.194 0.000 1.148 162 W HN 0.246 nan 8.180 nan 0.000 0.498 163 Q N -0.058 119.632 119.800 -0.183 0.000 2.084 163 Q HA -0.211 4.132 4.340 0.006 0.000 0.202 163 Q C 1.631 177.451 176.000 -0.300 0.000 0.978 163 Q CA 2.171 57.816 55.803 -0.263 0.000 0.844 163 Q CB -0.245 28.462 28.738 -0.053 0.000 0.898 163 Q HN 0.183 nan 8.270 nan 0.000 0.426 164 D N -1.314 118.937 120.400 -0.248 0.000 2.324 164 D HA 0.003 4.646 4.640 0.006 0.000 0.212 164 D C 1.630 177.756 176.300 -0.290 0.000 0.984 164 D CA 0.495 54.363 54.000 -0.219 0.000 0.885 164 D CB 0.507 41.233 40.800 -0.124 0.000 0.996 164 D HN 0.022 nan 8.370 nan 0.000 0.505 165 V N 0.402 120.053 119.914 -0.437 0.000 2.599 165 V HA 0.075 4.199 4.120 0.006 0.000 0.237 165 V C 2.322 178.084 176.094 -0.553 0.000 1.081 165 V CA 0.303 62.314 62.300 -0.483 0.000 1.107 165 V CB -0.139 31.222 31.823 -0.771 0.000 0.808 165 V HN 0.036 nan 8.190 nan 0.000 0.486 166 I N 1.287 121.364 120.570 -0.821 0.000 2.226 166 I HA -0.211 3.962 4.170 0.006 0.000 0.245 166 I C 2.684 178.396 176.117 -0.675 0.000 1.100 166 I CA 1.600 62.408 61.300 -0.819 0.000 1.374 166 I CB -0.537 37.005 38.000 -0.762 0.000 1.057 166 I HN 0.300 nan 8.210 nan 0.000 0.413 167 A N 0.726 123.035 122.820 -0.851 0.000 2.024 167 A HA -0.272 4.052 4.320 0.006 0.000 0.220 167 A C 2.368 179.709 177.584 -0.404 0.000 1.164 167 A CA 1.952 53.544 52.037 -0.741 0.000 0.643 167 A CB -0.543 18.005 19.000 -0.753 0.000 0.806 167 A HN 0.416 nan 8.150 nan 0.000 0.451 168 K N -0.502 119.704 120.400 -0.322 0.000 2.057 168 K HA -0.179 4.145 4.320 0.006 0.000 0.206 168 K C 1.180 177.695 176.600 -0.141 0.000 1.050 168 K CA 1.657 57.827 56.287 -0.194 0.000 0.935 168 K CB -0.148 32.260 32.500 -0.153 0.000 0.715 168 K HN 0.342 nan 8.250 nan 0.000 0.439 169 D N 0.767 121.089 120.400 -0.130 0.000 2.149 169 D HA -0.099 4.545 4.640 0.006 0.000 0.201 169 D C 2.002 178.262 176.300 -0.066 0.000 0.972 169 D CA 0.870 54.840 54.000 -0.051 0.000 0.835 169 D CB -0.046 40.778 40.800 0.040 0.000 0.966 169 D HN 0.213 nan 8.370 nan 0.000 0.476 170 L N 0.318 121.464 121.223 -0.129 0.000 2.046 170 L HA -0.140 4.204 4.340 0.006 0.000 0.208 170 L C 2.426 179.248 176.870 -0.080 0.000 1.077 170 L CA 0.791 55.570 54.840 -0.101 0.000 0.747 170 L CB -0.368 41.597 42.059 -0.155 0.000 0.896 170 L HN 0.018 nan 8.230 nan 0.000 0.432 171 L N -1.088 120.067 121.223 -0.113 0.000 2.376 171 L HA -0.093 4.250 4.340 0.006 0.000 0.219 171 L C 2.165 179.005 176.870 -0.050 0.000 1.133 171 L CA 0.480 55.272 54.840 -0.079 0.000 0.816 171 L CB -0.324 41.676 42.059 -0.099 0.000 0.933 171 L HN 0.177 nan 8.230 nan 0.000 0.449 172 S N -0.472 115.201 115.700 -0.045 0.000 2.558 172 S HA 0.186 4.659 4.470 0.006 0.000 0.217 172 S C 1.506 176.102 174.600 -0.006 0.000 0.975 172 S CA 0.657 58.843 58.200 -0.023 0.000 0.912 172 S CB 0.579 63.767 63.200 -0.019 0.000 0.776 172 S HN 0.618 nan 8.310 nan 0.000 0.526 173 G N 1.657 110.454 108.800 -0.005 0.000 2.159 173 G HA2 -0.217 3.747 3.960 0.006 0.000 0.227 173 G HA3 -0.217 3.747 3.960 0.006 0.000 0.227 173 G C -0.168 174.747 174.900 0.024 0.000 0.986 173 G CA -0.450 44.657 45.100 0.012 0.000 0.651 173 G HN 0.447 nan 8.290 nan 0.000 0.523 174 K N 0.971 121.384 120.400 0.022 0.000 2.218 174 K HA 0.488 4.811 4.320 0.006 0.000 0.276 174 K C 0.046 176.671 176.600 0.042 0.000 1.022 174 K CA -0.153 56.157 56.287 0.038 0.000 0.946 174 K CB 0.914 33.438 32.500 0.039 0.000 1.000 174 K HN 0.066 nan 8.250 nan 0.000 0.468 175 T N 2.349 116.935 114.554 0.052 0.000 2.737 175 T HA 0.148 4.501 4.350 0.006 0.000 0.296 175 T C -0.048 174.686 174.700 0.058 0.000 0.922 175 T CA -0.498 61.634 62.100 0.054 0.000 1.079 175 T CB 0.369 69.271 68.868 0.057 0.000 0.892 175 T HN 0.155 nan 8.240 nan 0.000 0.514 176 V N 5.514 125.472 119.914 0.073 0.000 2.481 176 V HA 0.479 4.602 4.120 0.006 0.000 0.286 176 V C 0.126 176.285 176.094 0.108 0.000 1.042 176 V CA -0.858 61.511 62.300 0.115 0.000 0.928 176 V CB 1.595 33.497 31.823 0.131 0.000 0.986 176 V HN 0.860 nan 8.190 nan 0.000 0.462 177 M N 6.180 125.849 119.600 0.115 0.000 2.227 177 M HA 0.617 5.101 4.480 0.006 0.000 0.335 177 M C -1.505 174.880 176.300 0.141 0.000 1.053 177 M CA -0.349 55.005 55.300 0.089 0.000 0.973 177 M CB 1.201 33.823 32.600 0.037 0.000 1.623 177 M HN 0.526 nan 8.290 nan 0.000 0.434 178 I N 4.548 125.190 120.570 0.119 0.000 2.354 178 I HA 0.519 4.693 4.170 0.006 0.000 0.292 178 I C -0.261 175.897 176.117 0.069 0.000 0.989 178 I CA -0.718 60.662 61.300 0.133 0.000 1.188 178 I CB 1.838 39.904 38.000 0.111 0.000 1.342 178 I HN 0.831 nan 8.210 nan 0.000 0.457 179 A N 5.566 128.420 122.820 0.056 0.000 2.256 179 A HA 0.890 5.214 4.320 0.006 0.000 0.317 179 A C -0.130 177.426 177.584 -0.046 0.000 1.318 179 A CA -0.096 51.943 52.037 0.003 0.000 0.894 179 A CB 0.797 19.797 19.000 0.000 0.000 1.165 179 A HN 0.886 nan 8.150 nan 0.000 0.525 180 A N 2.479 125.232 122.820 -0.112 0.000 4.504 180 A HA 0.885 5.208 4.320 0.006 0.000 0.202 180 A C -0.547 176.777 177.584 -0.433 0.000 0.770 180 A CA -0.474 51.418 52.037 -0.242 0.000 0.714 180 A CB 0.712 19.703 19.000 -0.016 0.000 1.741 180 A HN 0.809 nan 8.150 nan 0.000 0.888 181 H N -1.712 117.400 119.070 0.071 0.000 2.855 181 H HA 0.448 5.006 4.556 0.004 0.000 0.363 181 H C 1.357 176.676 175.328 -0.016 0.000 1.185 181 H CA -0.128 55.944 56.048 0.041 0.000 1.174 181 H CB 1.469 31.311 29.762 0.134 0.000 1.857 181 H HN 0.819 nan 8.280 nan 0.000 0.565 182 G N 0.435 109.287 108.800 0.087 0.000 2.491 182 G HA2 -0.290 3.673 3.960 0.006 0.000 0.218 182 G HA3 -0.290 3.673 3.960 0.006 0.000 0.218 182 G C 1.160 176.103 174.900 0.071 0.000 1.180 182 G CA 0.675 45.807 45.100 0.053 0.000 0.774 182 G HN 0.561 nan 8.290 nan 0.000 0.562 183 N N 0.774 119.525 118.700 0.084 0.000 2.270 183 N HA -0.101 4.642 4.740 0.006 0.000 0.181 183 N C 2.650 178.188 175.510 0.046 0.000 1.016 183 N CA 1.503 54.583 53.050 0.049 0.000 0.870 183 N CB -0.179 38.315 38.487 0.010 0.000 0.979 183 N HN 0.472 nan 8.380 nan 0.000 0.431 184 S N 0.996 116.740 115.700 0.074 0.000 2.406 184 S HA 0.034 4.508 4.470 0.006 0.000 0.228 184 S C 2.121 176.727 174.600 0.010 0.000 1.020 184 S CA 0.455 58.681 58.200 0.043 0.000 0.965 184 S CB -0.483 62.760 63.200 0.071 0.000 0.798 184 S HN 0.190 nan 8.310 nan 0.000 0.488 185 L N 0.593 121.831 121.223 0.024 0.000 2.179 185 L HA 0.119 4.462 4.340 0.006 0.000 0.208 185 L C 3.040 179.909 176.870 -0.002 0.000 1.096 185 L CA 0.806 55.645 54.840 -0.003 0.000 0.779 185 L CB -0.360 41.707 42.059 0.012 0.000 0.922 185 L HN 0.238 nan 8.230 nan 0.000 0.443 186 R N 0.087 120.601 120.500 0.024 0.000 2.096 186 R HA -0.099 4.244 4.340 0.006 0.000 0.235 186 R C 2.380 178.693 176.300 0.020 0.000 1.127 186 R CA 1.248 57.369 56.100 0.035 0.000 0.968 186 R CB -0.645 29.686 30.300 0.053 0.000 0.861 186 R HN 0.404 nan 8.270 nan 0.000 0.440 187 G N 1.246 110.052 108.800 0.009 0.000 2.418 187 G HA2 -0.256 3.708 3.960 0.006 0.000 0.217 187 G HA3 -0.256 3.708 3.960 0.006 0.000 0.217 187 G C 1.304 176.166 174.900 -0.063 0.000 1.158 187 G CA 0.380 45.480 45.100 -0.001 0.000 0.771 187 G HN 0.158 nan 8.290 nan 0.000 0.545 188 L N 0.713 121.854 121.223 -0.137 0.000 2.056 188 L HA 0.074 4.418 4.340 0.006 0.000 0.207 188 L C 2.929 179.628 176.870 -0.285 0.000 1.078 188 L CA 1.236 55.904 54.840 -0.286 0.000 0.749 188 L CB -0.476 41.374 42.059 -0.349 0.000 0.901 188 L HN 0.080 nan 8.230 nan 0.000 0.433 189 V N 0.043 119.858 119.914 -0.166 0.000 2.343 189 V HA -0.321 3.802 4.120 0.006 0.000 0.247 189 V C 2.638 178.699 176.094 -0.056 0.000 1.051 189 V CA 2.061 64.309 62.300 -0.087 0.000 1.036 189 V CB -0.757 31.106 31.823 0.068 0.000 0.654 189 V HN 0.538 nan 8.190 nan 0.000 0.451 190 K N -0.270 120.113 120.400 -0.028 0.000 2.044 190 K HA -0.316 4.008 4.320 0.006 0.000 0.210 190 K C 2.244 178.821 176.600 -0.038 0.000 1.049 190 K CA 2.423 58.701 56.287 -0.015 0.000 0.927 190 K CB -0.326 32.185 32.500 0.019 0.000 0.713 190 K HN 0.637 nan 8.250 nan 0.000 0.443 191 H N 0.371 119.348 119.070 -0.156 0.000 2.321 191 H HA -0.038 4.522 4.556 0.007 0.000 0.300 191 H C 1.948 177.151 175.328 -0.209 0.000 1.087 191 H CA 2.013 57.949 56.048 -0.187 0.000 1.319 191 H CB -0.120 29.477 29.762 -0.276 0.000 1.379 191 H HN 0.152 nan 8.280 nan 0.000 0.501 192 L N -0.137 120.896 121.223 -0.316 0.000 2.056 192 L HA -0.094 4.250 4.340 0.006 0.000 0.207 192 L C 2.171 178.941 176.870 -0.168 0.000 1.078 192 L CA 1.566 56.200 54.840 -0.343 0.000 0.749 192 L CB -0.249 41.485 42.059 -0.542 0.000 0.901 192 L HN 0.405 nan 8.230 nan 0.000 0.433 193 E N -0.442 119.710 120.200 -0.080 0.000 2.442 193 E HA 0.034 4.387 4.350 0.006 0.000 0.195 193 E C 1.029 177.601 176.600 -0.047 0.000 1.030 193 E CA 0.453 56.853 56.400 -0.001 0.000 0.869 193 E CB 0.295 30.036 29.700 0.069 0.000 0.857 193 E HN 0.515 nan 8.360 nan 0.000 0.505 194 G N 2.202 110.945 108.800 -0.094 0.000 2.225 194 G HA2 -0.275 3.688 3.960 0.006 0.000 0.264 194 G HA3 -0.275 3.688 3.960 0.006 0.000 0.264 194 G C 0.114 174.973 174.900 -0.068 0.000 1.060 194 G CA -0.047 44.998 45.100 -0.093 0.000 0.833 194 G HN 0.181 nan 8.290 nan 0.000 0.498 195 I N 1.654 122.187 120.570 -0.061 0.000 2.588 195 I HA 0.270 4.443 4.170 0.006 0.000 0.283 195 I C 1.501 177.557 176.117 -0.102 0.000 1.119 195 I CA 0.177 61.440 61.300 -0.061 0.000 1.419 195 I CB 1.035 39.012 38.000 -0.038 0.000 1.394 195 I HN 0.452 nan 8.210 nan 0.000 0.562 196 S N 3.304 118.939 115.700 -0.108 0.000 2.593 196 S HA 0.073 4.546 4.470 0.006 0.000 0.269 196 S C 0.682 175.125 174.600 -0.261 0.000 1.334 196 S CA -0.686 57.420 58.200 -0.158 0.000 1.015 196 S CB 1.095 64.225 63.200 -0.116 0.000 0.912 196 S HN 0.580 nan 8.310 nan 0.000 0.541 197 D N 1.648 121.803 120.400 -0.407 0.000 2.158 197 D HA -0.085 4.558 4.640 0.006 0.000 0.197 197 D C 2.065 178.131 176.300 -0.390 0.000 0.995 197 D CA 1.949 55.505 54.000 -0.741 0.000 0.846 197 D CB -0.729 39.619 40.800 -0.753 0.000 0.941 197 D HN 0.713 nan 8.370 nan 0.000 0.456 198 A N 0.493 123.193 122.820 -0.199 0.000 1.930 198 A HA -0.101 4.222 4.320 0.006 0.000 0.215 198 A C 1.672 179.220 177.584 -0.060 0.000 1.176 198 A CA 1.173 53.157 52.037 -0.090 0.000 0.632 198 A CB -0.076 18.888 19.000 -0.059 0.000 0.819 198 A HN -0.021 nan 8.150 nan 0.000 0.445 199 D N -0.569 119.788 120.400 -0.072 0.000 2.277 199 D HA -0.032 4.612 4.640 0.006 0.000 0.208 199 D C 1.558 177.843 176.300 -0.024 0.000 0.962 199 D CA 0.421 54.398 54.000 -0.039 0.000 0.865 199 D CB -0.169 40.608 40.800 -0.038 0.000 0.939 199 D HN 0.368 nan 8.370 nan 0.000 0.510 200 I N 1.150 121.693 120.570 -0.045 0.000 2.454 200 I HA -0.175 3.999 4.170 0.006 0.000 0.254 200 I C 2.007 178.149 176.117 0.042 0.000 1.156 200 I CA 0.594 61.894 61.300 0.000 0.000 1.433 200 I CB -0.246 37.753 38.000 -0.001 0.000 1.082 200 I HN -0.084 nan 8.210 nan 0.000 0.432 201 A N 0.081 122.930 122.820 0.048 0.000 1.986 201 A HA -0.267 4.057 4.320 0.006 0.000 0.220 201 A C 2.263 179.877 177.584 0.051 0.000 1.171 201 A CA 1.954 54.029 52.037 0.063 0.000 0.640 201 A CB -0.615 18.419 19.000 0.058 0.000 0.811 201 A HN 0.526 nan 8.150 nan 0.000 0.451 202 K N -1.347 119.076 120.400 0.038 0.000 2.400 202 K HA 0.178 4.502 4.320 0.006 0.000 0.194 202 K C 0.025 176.649 176.600 0.039 0.000 1.033 202 K CA -0.239 56.069 56.287 0.035 0.000 1.021 202 K CB -0.116 32.399 32.500 0.025 0.000 0.808 202 K HN 0.400 nan 8.250 nan 0.000 0.505 203 L N 1.954 123.203 121.223 0.043 0.000 2.360 203 L HA 0.109 4.453 4.340 0.006 0.000 0.276 203 L C -0.513 176.391 176.870 0.057 0.000 1.121 203 L CA 0.417 55.288 54.840 0.051 0.000 0.845 203 L CB 0.367 42.458 42.059 0.054 0.000 1.143 203 L HN 0.053 nan 8.230 nan 0.000 0.452 204 N N 4.960 123.694 118.700 0.057 0.000 2.238 204 N HA 0.477 5.221 4.740 0.006 0.000 0.302 204 N C -1.419 174.130 175.510 0.065 0.000 1.072 204 N CA -0.615 52.466 53.050 0.052 0.000 0.792 204 N CB 1.723 40.232 38.487 0.036 0.000 1.425 204 N HN 0.537 nan 8.380 nan 0.000 0.478 205 I N 3.722 124.332 120.570 0.065 0.000 2.382 205 I HA 0.317 4.490 4.170 0.006 0.000 0.286 205 I C -2.046 174.088 176.117 0.027 0.000 1.002 205 I CA -2.083 59.278 61.300 0.102 0.000 1.135 205 I CB 2.073 40.143 38.000 0.118 0.000 1.288 205 I HN 0.305 nan 8.210 nan 0.000 0.448 206 P HA 0.048 nan 4.420 nan 0.000 0.268 206 P C -0.261 177.015 177.300 -0.040 0.000 1.208 206 P CA -0.172 62.874 63.100 -0.091 0.000 0.777 206 P CB 0.234 31.799 31.700 -0.225 0.000 0.875 207 T N -2.522 112.009 114.554 -0.040 0.000 2.897 207 T HA 0.455 4.808 4.350 0.006 0.000 0.294 207 T C 1.164 175.857 174.700 -0.012 0.000 1.004 207 T CA 0.161 62.241 62.100 -0.033 0.000 1.106 207 T CB 0.313 69.165 68.868 -0.026 0.000 0.949 207 T HN 0.826 nan 8.240 nan 0.000 0.520 208 G N 1.998 110.800 108.800 0.003 0.000 2.155 208 G HA2 -0.208 3.755 3.960 0.006 0.000 0.257 208 G HA3 -0.208 3.755 3.960 0.006 0.000 0.257 208 G C 0.001 174.918 174.900 0.028 0.000 0.983 208 G CA 0.256 45.367 45.100 0.019 0.000 0.676 208 G HN 0.926 nan 8.290 nan 0.000 0.528 209 I N 1.039 121.637 120.570 0.046 0.000 2.439 209 I HA 0.305 4.478 4.170 0.006 0.000 0.283 209 I C -2.389 173.827 176.117 0.165 0.000 1.023 209 I CA -2.478 58.872 61.300 0.083 0.000 1.100 209 I CB 2.409 40.438 38.000 0.049 0.000 1.238 209 I HN -0.191 nan 8.210 nan 0.000 0.445 210 P HA 0.065 nan 4.420 nan 0.000 0.268 210 P C -0.886 176.430 177.300 0.027 0.000 1.204 210 P CA -0.220 62.915 63.100 0.058 0.000 0.768 210 P CB 0.580 32.288 31.700 0.013 0.000 0.842 211 L N 5.429 126.596 121.223 -0.094 0.000 2.296 211 L HA 0.435 4.779 4.340 0.006 0.000 0.286 211 L C -1.019 175.637 176.870 -0.356 0.000 1.023 211 L CA -0.405 54.190 54.840 -0.409 0.000 0.812 211 L CB 1.412 43.202 42.059 -0.448 0.000 1.223 211 L HN 0.053 nan 8.230 nan 0.000 0.421 212 V N 5.704 125.237 119.914 -0.635 0.000 2.435 212 V HA 0.478 4.601 4.120 0.006 0.000 0.290 212 V C -0.599 175.078 176.094 -0.695 0.000 1.030 212 V CA -0.335 61.598 62.300 -0.612 0.000 0.881 212 V CB 1.392 32.701 31.823 -0.857 0.000 0.983 212 V HN 0.540 nan 8.190 nan 0.000 0.445 213 F N 2.066 121.827 119.950 -0.316 0.000 2.467 213 F HA 0.484 5.015 4.527 0.007 0.000 0.336 213 F C 0.556 176.307 175.800 -0.082 0.000 1.123 213 F CA -0.640 57.251 58.000 -0.182 0.000 0.964 213 F CB 1.664 40.602 39.000 -0.103 0.000 1.136 213 F HN 0.451 nan 8.300 nan 0.000 0.447 214 E N 4.829 125.112 120.200 0.138 0.000 2.109 214 E HA 0.489 4.843 4.350 0.006 0.000 0.278 214 E C -0.940 175.750 176.600 0.151 0.000 0.954 214 E CA -0.380 56.103 56.400 0.139 0.000 0.779 214 E CB 1.396 31.184 29.700 0.146 0.000 1.093 214 E HN 0.481 nan 8.360 nan 0.000 0.401 215 L N 2.554 123.857 121.223 0.133 0.000 2.322 215 L HA 0.380 4.723 4.340 0.006 0.000 0.269 215 L C 0.293 177.212 176.870 0.081 0.000 1.012 215 L CA -1.023 53.889 54.840 0.121 0.000 0.815 215 L CB 1.200 43.337 42.059 0.129 0.000 1.295 215 L HN 0.556 nan 8.230 nan 0.000 0.438 216 D N -0.593 119.847 120.400 0.068 0.000 2.496 216 D HA 0.013 4.657 4.640 0.006 0.000 0.283 216 D C 0.721 177.042 176.300 0.035 0.000 1.214 216 D CA -0.434 53.593 54.000 0.046 0.000 1.089 216 D CB 0.184 41.007 40.800 0.039 0.000 1.141 216 D HN 0.652 nan 8.370 nan 0.000 0.580 217 E N -0.688 119.526 120.200 0.023 0.000 2.418 217 E HA -0.152 4.201 4.350 0.006 0.000 0.197 217 E C 0.092 176.698 176.600 0.010 0.000 1.026 217 E CA 0.688 57.095 56.400 0.012 0.000 0.862 217 E CB -0.692 29.013 29.700 0.007 0.000 0.799 217 E HN 0.458 nan 8.360 nan 0.000 0.518 218 N N 0.866 119.579 118.700 0.021 0.000 2.238 218 N HA 0.256 4.999 4.740 0.006 0.000 0.222 218 N C -0.438 175.103 175.510 0.051 0.000 1.133 218 N CA -0.084 52.981 53.050 0.026 0.000 0.854 218 N CB 0.598 39.099 38.487 0.023 0.000 1.041 218 N HN 0.018 nan 8.380 nan 0.000 0.510 219 L N -0.849 120.411 121.223 0.061 0.000 3.865 219 L HA -0.300 4.043 4.340 0.006 0.000 0.408 219 L C -0.618 176.325 176.870 0.122 0.000 1.209 219 L CA 0.905 55.816 54.840 0.118 0.000 0.940 219 L CB -1.690 40.477 42.059 0.180 0.000 1.971 219 L HN 0.229 nan 8.230 nan 0.000 0.899 220 K N 0.108 120.553 120.400 0.075 0.000 2.156 220 K HA 0.569 4.892 4.320 0.006 0.000 0.254 220 K C -2.294 174.354 176.600 0.080 0.000 0.950 220 K CA -1.874 54.444 56.287 0.051 0.000 0.849 220 K CB 1.110 33.626 32.500 0.027 0.000 1.100 220 K HN -0.256 nan 8.250 nan 0.000 0.434 221 P HA -0.064 nan 4.420 nan 0.000 0.264 221 P C 0.006 177.360 177.300 0.091 0.000 1.193 221 P CA 0.168 63.358 63.100 0.150 0.000 0.763 221 P CB 0.747 32.563 31.700 0.194 0.000 0.810 222 S N 2.526 118.278 115.700 0.088 0.000 2.524 222 S HA 0.093 4.567 4.470 0.006 0.000 0.216 222 S C 0.418 175.048 174.600 0.050 0.000 0.987 222 S CA 0.090 58.325 58.200 0.060 0.000 0.909 222 S CB -0.488 62.747 63.200 0.058 0.000 0.781 222 S HN 0.580 nan 8.310 nan 0.000 0.521 223 K N -0.635 119.800 120.400 0.058 0.000 2.607 223 K HA 0.576 4.900 4.320 0.006 0.000 0.287 223 K C -3.673 172.947 176.600 0.033 0.000 0.996 223 K CA -1.947 54.364 56.287 0.040 0.000 0.876 223 K CB -0.159 32.363 32.500 0.037 0.000 1.496 223 K HN -0.186 nan 8.250 nan 0.000 0.415 224 P HA 0.013 nan 4.420 nan 0.000 0.269 224 P C -0.515 176.730 177.300 -0.091 0.000 1.209 224 P CA -0.265 62.813 63.100 -0.038 0.000 0.776 224 P CB 0.693 32.378 31.700 -0.026 0.000 0.876 225 S N 1.856 117.342 115.700 -0.357 0.000 2.589 225 S HA 0.435 4.909 4.470 0.006 0.000 0.265 225 S C -0.513 173.879 174.600 -0.345 0.000 1.342 225 S CA -0.100 57.667 58.200 -0.722 0.000 1.005 225 S CB -0.188 62.072 63.200 -1.566 0.000 0.909 225 S HN 0.502 nan 8.310 nan 0.000 0.555 226 Y N -2.819 117.194 120.300 -0.477 0.000 2.571 226 Y HA 0.690 5.244 4.550 0.007 0.000 0.341 226 Y C -1.442 174.238 175.900 -0.367 0.000 1.076 226 Y CA -1.840 56.072 58.100 -0.313 0.000 1.029 226 Y CB 0.254 38.615 38.460 -0.164 0.000 1.308 226 Y HN 0.582 nan 8.280 nan 0.000 0.461 227 Y N 1.943 122.265 120.300 0.036 0.000 2.307 227 Y HA 0.351 4.904 4.550 0.006 0.000 0.324 227 Y C 1.218 177.163 175.900 0.074 0.000 1.238 227 Y CA -0.623 57.474 58.100 -0.005 0.000 1.280 227 Y CB 1.298 39.755 38.460 -0.004 0.000 1.248 227 Y HN 0.721 nan 8.280 nan 0.000 0.508 228 L N 0.878 122.219 121.223 0.197 0.000 2.395 228 L HA -0.024 4.320 4.340 0.006 0.000 0.218 228 L C 0.133 177.077 176.870 0.123 0.000 1.130 228 L CA 1.038 55.966 54.840 0.147 0.000 0.826 228 L CB 0.077 42.184 42.059 0.081 0.000 0.941 228 L HN 0.595 nan 8.230 nan 0.000 0.451 229 D N -0.886 119.591 120.400 0.128 0.000 2.378 229 D HA 0.192 4.836 4.640 0.006 0.000 0.265 229 D C -1.943 174.395 176.300 0.063 0.000 1.229 229 D CA -1.986 52.057 54.000 0.072 0.000 0.914 229 D CB 1.512 42.335 40.800 0.037 0.000 1.140 229 D HN -0.192 nan 8.370 nan 0.000 0.516 230 P HA -0.132 nan 4.420 nan 0.000 0.215 230 P C 0.944 178.245 177.300 0.001 0.000 1.157 230 P CA 1.197 64.335 63.100 0.065 0.000 0.868 230 P CB 0.608 32.349 31.700 0.069 0.000 0.788 231 E N -0.019 120.181 120.200 -0.001 0.000 2.021 231 E HA -0.204 4.149 4.350 0.006 0.000 0.200 231 E C 2.209 178.785 176.600 -0.039 0.000 1.015 231 E CA 1.905 58.295 56.400 -0.016 0.000 0.824 231 E CB -1.398 28.296 29.700 -0.008 0.000 0.762 231 E HN 0.129 nan 8.360 nan 0.000 0.454 232 A N 1.302 124.097 122.820 -0.041 0.000 1.908 232 A HA 0.002 4.326 4.320 0.006 0.000 0.218 232 A C 1.517 179.028 177.584 -0.122 0.000 1.181 232 A CA 0.983 52.983 52.037 -0.061 0.000 0.627 232 A CB -0.989 17.985 19.000 -0.044 0.000 0.818 232 A HN 0.294 nan 8.150 nan 0.000 0.445 233 A N 0.134 122.847 122.820 -0.179 0.000 2.547 233 A HA 0.373 4.697 4.320 0.006 0.000 0.269 233 A C 0.619 178.023 177.584 -0.300 0.000 1.041 233 A CA 0.536 52.327 52.037 -0.409 0.000 0.855 233 A CB -0.996 17.676 19.000 -0.548 0.000 0.934 233 A HN 1.452 nan 8.150 nan 0.000 0.521 234 A N 2.631 125.282 122.820 -0.282 0.000 2.289 234 A HA 0.647 4.970 4.320 0.006 0.000 0.298 234 A C 1.058 178.563 177.584 -0.132 0.000 1.208 234 A CA 0.125 52.066 52.037 -0.161 0.000 0.845 234 A CB 0.774 19.708 19.000 -0.109 0.000 1.125 234 A HN 1.887 nan 8.150 nan 0.000 0.517 235 A N 2.555 125.328 122.820 -0.078 0.000 2.127 235 A HA 0.497 4.820 4.320 0.006 0.000 0.204 235 A C 1.364 178.936 177.584 -0.020 0.000 1.243 235 A CA 0.753 52.766 52.037 -0.039 0.000 0.887 235 A CB -0.433 18.552 19.000 -0.025 0.000 0.933 235 A HN 1.393 nan 8.150 nan 0.000 0.479 236 G N 0.962 109.748 108.800 -0.023 0.000 2.334 236 G HA2 0.481 4.444 3.960 0.006 0.000 0.261 236 G HA3 0.481 4.444 3.960 0.006 0.000 0.261 236 G C 0.420 175.316 174.900 -0.006 0.000 1.257 236 G CA 0.304 45.398 45.100 -0.010 0.000 0.935 236 G HN 0.763 nan 8.290 nan 0.000 0.480 237 A N 2.191 125.015 122.820 0.008 0.000 2.507 237 A HA 0.535 4.858 4.320 0.006 0.000 0.235 237 A C 1.583 179.177 177.584 0.017 0.000 1.070 237 A CA 0.637 52.685 52.037 0.018 0.000 0.768 237 A CB 0.493 19.513 19.000 0.033 0.000 1.011 237 A HN 1.535 nan 8.150 nan 0.000 0.502 238 A N 0.804 123.638 122.820 0.024 0.000 1.887 238 A HA 0.499 4.823 4.320 0.006 0.000 0.210 238 A C 1.693 179.300 177.584 0.039 0.000 1.221 238 A CA 1.912 53.965 52.037 0.026 0.000 0.635 238 A CB -0.291 18.725 19.000 0.027 0.000 0.881 238 A HN 2.021 nan 8.150 nan 0.000 0.456 239 A N -3.292 119.562 122.820 0.056 0.000 1.792 239 A HA 0.508 4.831 4.320 0.006 0.000 0.189 239 A C 0.596 178.243 177.584 0.104 0.000 1.926 239 A CA 0.832 52.914 52.037 0.075 0.000 1.493 239 A CB -0.134 18.910 19.000 0.073 0.000 1.554 239 A HN 1.271 nan 8.150 nan 0.000 0.340 240 V N 0.000 119.975 119.914 0.102 0.000 2.409 240 V HA 0.000 4.123 4.120 0.006 0.000 0.244 240 V CA 0.000 62.368 62.300 0.113 0.000 1.235 240 V CB 0.000 31.883 31.823 0.099 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556