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 3fmq_1_A DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.030 174.990 0.067 0.000 1.270 3 C CA 0.000 59.115 59.018 0.162 0.000 1.963 3 C CB 0.000 27.846 27.740 0.177 0.000 2.134 4 I N 3.177 123.758 120.570 0.019 0.000 2.764 4 I HA 0.675 4.848 4.170 0.004 0.000 0.294 4 I C 1.278 177.423 176.117 0.047 0.000 1.045 4 I CA -0.170 61.153 61.300 0.038 0.000 1.340 4 I CB 0.781 38.802 38.000 0.034 0.000 1.436 4 I HN 0.764 nan 8.210 nan 0.000 0.567 5 L N 2.817 124.069 121.223 0.049 0.000 3.888 5 L HA -0.285 4.058 4.340 0.004 0.000 0.362 5 L C 0.083 176.990 176.870 0.060 0.000 0.963 5 L CA 1.958 56.828 54.840 0.050 0.000 2.926 5 L CB -1.200 40.897 42.059 0.063 0.000 0.851 5 L HN 0.673 nan 8.230 nan 0.000 0.728 6 L N 2.204 123.481 121.223 0.090 0.000 2.499 6 L HA 0.057 4.400 4.340 0.004 0.000 0.273 6 L C 0.653 177.553 176.870 0.050 0.000 1.195 6 L CA 0.027 54.924 54.840 0.095 0.000 0.882 6 L CB -0.125 41.981 42.059 0.079 0.000 1.133 6 L HN 0.300 nan 8.230 nan 0.000 0.483 7 N N 2.519 121.246 118.700 0.044 0.000 2.483 7 N HA 0.051 4.793 4.740 0.004 0.000 0.264 7 N C 0.344 175.833 175.510 -0.035 0.000 1.197 7 N CA 0.056 53.108 53.050 0.004 0.000 0.927 7 N CB 0.722 39.207 38.487 -0.003 0.000 1.065 7 N HN 0.672 nan 8.380 nan 0.000 0.461 8 Q N 0.598 120.375 119.800 -0.039 0.000 2.247 8 Q HA 0.430 4.772 4.340 0.004 0.000 0.288 8 Q C -0.129 175.789 176.000 -0.137 0.000 1.079 8 Q CA -0.062 55.701 55.803 -0.067 0.000 0.932 8 Q CB -0.124 nan 28.738 nan 0.000 1.133 8 Q HN 0.738 nan 8.270 nan 0.000 0.377 9 A N 2.039 124.717 122.820 -0.235 0.000 2.350 9 A HA 0.815 5.137 4.320 0.004 0.000 0.324 9 A C 0.144 177.527 177.584 -0.334 0.000 1.118 9 A CA 0.048 51.825 52.037 -0.433 0.000 0.783 9 A CB 1.122 19.537 19.000 -0.975 0.000 1.236 9 A HN 1.375 nan 8.150 nan 0.000 0.457 10 E N 1.408 121.463 120.200 -0.241 0.000 2.259 10 E HA 0.406 4.758 4.350 0.004 0.000 0.281 10 E C -0.140 176.460 176.600 -0.001 0.000 1.027 10 E CA -0.486 55.862 56.400 -0.086 0.000 0.838 10 E CB 0.276 29.957 29.700 -0.030 0.000 1.066 10 E HN 0.746 nan 8.360 nan 0.000 0.401 11 E N 0.849 121.078 120.200 0.048 0.000 2.452 11 E HA 0.240 4.592 4.350 0.004 0.000 0.261 11 E C -0.347 176.336 176.600 0.139 0.000 0.987 11 E CA 0.139 56.619 56.400 0.133 0.000 0.926 11 E CB 0.503 30.257 29.700 0.090 0.000 0.934 11 E HN 0.514 nan 8.360 nan 0.000 0.452 12 L N 4.703 126.029 121.223 0.172 0.000 2.322 12 L HA 0.426 4.768 4.340 0.004 0.000 0.269 12 L C -2.151 174.762 176.870 0.073 0.000 1.012 12 L CA -2.310 52.597 54.840 0.113 0.000 0.815 12 L CB 1.350 43.477 42.059 0.113 0.000 1.295 12 L HN 0.395 nan 8.230 nan 0.000 0.438 13 P HA 0.088 nan 4.420 nan 0.000 0.268 13 P C -0.892 176.429 177.300 0.036 0.000 1.205 13 P CA -0.144 62.981 63.100 0.043 0.000 0.771 13 P CB 0.308 32.031 31.700 0.039 0.000 0.858 14 I N 3.788 124.378 120.570 0.033 0.000 2.269 14 I HA 0.213 4.385 4.170 0.004 0.000 0.293 14 I C 0.840 176.980 176.117 0.038 0.000 1.106 14 I CA -0.104 61.211 61.300 0.025 0.000 1.248 14 I CB -0.876 37.135 38.000 0.017 0.000 1.444 14 I HN 0.556 nan 8.210 nan 0.000 0.497 15 E N 4.832 125.060 120.200 0.047 0.000 2.413 15 E HA 0.391 4.743 4.350 0.004 0.000 0.277 15 E C -0.931 175.737 176.600 0.114 0.000 0.958 15 E CA -0.926 55.524 56.400 0.084 0.000 0.779 15 E CB 1.574 31.319 29.700 0.074 0.000 1.278 15 E HN 0.069 nan 8.360 nan 0.000 0.456 16 F N 1.854 121.811 119.950 0.012 0.000 2.602 16 F HA 0.164 4.693 4.527 0.004 0.000 0.367 16 F C -0.686 175.137 175.800 0.039 0.000 1.126 16 F CA 0.125 58.134 58.000 0.014 0.000 1.321 16 F CB 0.408 39.417 39.000 0.015 0.000 1.094 16 F HN 0.346 nan 8.300 nan 0.000 0.594 17 L N 8.084 128.784 121.223 -0.872 0.000 2.294 17 L HA 0.377 4.719 4.340 0.004 0.000 0.283 17 L C -2.354 173.969 176.870 -0.911 0.000 1.015 17 L CA -2.166 52.328 54.840 -0.575 0.000 0.831 17 L CB 1.166 43.029 42.059 -0.328 0.000 1.217 17 L HN 0.469 nan 8.230 nan 0.000 0.420 18 P HA 0.042 nan 4.420 nan 0.000 0.266 18 P C 0.286 177.586 177.300 0.001 0.000 1.195 18 P CA 0.009 63.044 63.100 -0.108 0.000 0.768 18 P CB 0.798 32.530 31.700 0.054 0.000 0.838 19 K N 1.902 122.341 120.400 0.065 0.000 2.103 19 K HA -0.184 4.138 4.320 0.004 0.000 0.207 19 K C 1.661 178.328 176.600 0.112 0.000 1.048 19 K CA 2.268 58.603 56.287 0.080 0.000 0.930 19 K CB -0.534 32.025 32.500 0.098 0.000 0.716 19 K HN 0.618 nan 8.250 nan 0.000 0.444 20 D N 0.757 121.211 120.400 0.090 0.000 2.328 20 D HA 0.148 4.791 4.640 0.004 0.000 0.221 20 D C 0.741 177.041 176.300 -0.001 0.000 1.072 20 D CA 0.293 54.325 54.000 0.052 0.000 0.850 20 D CB -0.161 40.662 40.800 0.039 0.000 0.922 20 D HN 0.329 nan 8.370 nan 0.000 0.516 21 G N -0.454 108.335 108.800 -0.017 0.000 2.667 21 G HA2 0.404 4.366 3.960 0.004 0.000 0.250 21 G HA3 0.404 4.366 3.960 0.004 0.000 0.250 21 G C 0.142 174.726 174.900 -0.527 0.000 1.212 21 G CA -0.067 44.844 45.100 -0.314 0.000 0.874 21 G HN 0.383 nan 8.290 nan 0.000 0.561 22 V N 1.071 120.605 119.914 -0.633 0.000 2.383 22 V HA 0.330 4.453 4.120 0.004 0.000 0.275 22 V C -0.928 174.713 176.094 -0.754 0.000 1.036 22 V CA -0.322 61.688 62.300 -0.483 0.000 0.889 22 V CB 0.403 32.073 31.823 -0.256 0.000 0.985 22 V HN 0.517 nan 8.190 nan 0.000 0.459 23 Y N 1.974 122.246 120.300 -0.047 0.000 2.393 23 Y HA 0.621 5.174 4.550 0.004 0.000 0.341 23 Y C 0.985 176.858 175.900 -0.045 0.000 0.988 23 Y CA -0.829 57.240 58.100 -0.052 0.000 1.078 23 Y CB 1.539 39.961 38.460 -0.064 0.000 1.203 23 Y HN 0.749 nan 8.280 nan 0.000 0.453 24 G N 3.217 112.075 108.800 0.097 0.000 2.187 24 G HA2 -0.009 3.953 3.960 0.004 0.000 0.239 24 G HA3 -0.009 3.953 3.960 0.004 0.000 0.239 24 G C -0.354 174.563 174.900 0.028 0.000 1.200 24 G CA -0.461 44.661 45.100 0.037 0.000 0.888 24 G HN 0.575 nan 8.290 nan 0.000 0.482 25 K N 1.763 122.161 120.400 -0.004 0.000 2.218 25 K HA 0.379 4.701 4.320 0.004 0.000 0.276 25 K C 1.026 177.613 176.600 -0.022 0.000 1.022 25 K CA -0.058 56.220 56.287 -0.016 0.000 0.946 25 K CB 1.247 33.719 32.500 -0.046 0.000 1.000 25 K HN 0.530 nan 8.250 nan 0.000 0.468 26 G N 1.976 110.771 108.800 -0.008 0.000 2.572 26 G HA2 0.065 4.028 3.960 0.004 0.000 0.261 26 G HA3 0.065 4.028 3.960 0.004 0.000 0.261 26 G C -0.469 174.419 174.900 -0.020 0.000 1.197 26 G CA -0.622 44.475 45.100 -0.005 0.000 0.870 26 G HN 0.463 nan 8.290 nan 0.000 0.548 27 K N -0.359 120.034 120.400 -0.012 0.000 2.448 27 K HA 0.091 4.413 4.320 0.004 0.000 0.278 27 K C -0.570 175.967 176.600 -0.104 0.000 1.009 27 K CA -0.229 55.996 56.287 -0.104 0.000 0.995 27 K CB 0.976 33.434 32.500 -0.069 0.000 0.917 27 K HN 0.164 nan 8.250 nan 0.000 0.481 28 L N 3.908 124.956 121.223 -0.292 0.000 2.309 28 L HA 0.472 4.815 4.340 0.004 0.000 0.282 28 L C -1.264 175.343 176.870 -0.438 0.000 1.036 28 L CA -0.133 54.599 54.840 -0.180 0.000 0.806 28 L CB 0.670 42.657 42.059 -0.121 0.000 1.220 28 L HN 0.387 nan 8.230 nan 0.000 0.429 29 F N 2.324 122.265 119.950 -0.014 0.000 2.540 29 F HA 0.393 4.922 4.527 0.004 0.000 0.317 29 F C 0.046 175.840 175.800 -0.009 0.000 1.104 29 F CA -1.015 56.975 58.000 -0.017 0.000 0.913 29 F CB 1.437 40.424 39.000 -0.022 0.000 1.170 29 F HN 0.599 nan 8.300 nan 0.000 0.450 30 D N -0.251 120.230 120.400 0.135 0.000 2.414 30 D HA 0.086 4.729 4.640 0.004 0.000 0.259 30 D C 1.128 177.475 176.300 0.078 0.000 1.269 30 D CA -0.272 53.777 54.000 0.082 0.000 1.028 30 D CB 0.263 41.092 40.800 0.048 0.000 1.093 30 D HN 0.408 nan 8.370 nan 0.000 0.545 31 S N -1.455 114.269 115.700 0.040 0.000 2.584 31 S HA -0.187 4.285 4.470 0.004 0.000 0.240 31 S C 1.094 175.704 174.600 0.017 0.000 0.975 31 S CA 0.502 58.713 58.200 0.018 0.000 0.949 31 S CB -0.731 62.470 63.200 0.001 0.000 0.761 31 S HN 0.699 nan 8.310 nan 0.000 0.536 32 R N 0.212 120.733 120.500 0.034 0.000 2.690 32 R HA 0.387 4.729 4.340 0.004 0.000 0.419 32 R C -0.346 175.985 176.300 0.051 0.000 1.090 32 R CA -0.521 55.596 56.100 0.028 0.000 1.064 32 R CB -0.554 29.759 30.300 0.020 0.000 1.391 32 R HN 0.047 nan 8.270 nan 0.000 0.586 33 N N 0.829 119.579 118.700 0.085 0.000 2.741 33 N HA -0.199 4.543 4.740 0.004 0.000 0.250 33 N C -0.622 175.050 175.510 0.270 0.000 1.115 33 N CA 1.296 54.430 53.050 0.140 0.000 0.724 33 N CB -0.862 37.622 38.487 -0.005 0.000 1.090 33 N HN 0.582 nan 8.380 nan 0.000 0.558 34 M N 0.868 120.591 119.600 0.204 0.000 2.233 34 M HA 0.154 4.636 4.480 0.004 0.000 0.355 34 M C 0.490 176.828 176.300 0.062 0.000 1.191 34 M CA -0.298 55.086 55.300 0.140 0.000 1.101 34 M CB 1.008 33.642 32.600 0.057 0.000 1.592 34 M HN 0.051 nan 8.290 nan 0.000 0.461 35 E N 4.997 125.143 120.200 -0.089 0.000 2.376 35 E HA 0.254 4.606 4.350 0.004 0.000 0.266 35 E C -1.051 175.399 176.600 -0.250 0.000 1.009 35 E CA -0.169 55.976 56.400 -0.426 0.000 0.902 35 E CB 0.541 29.959 29.700 -0.470 0.000 0.972 35 E HN 0.607 nan 8.360 nan 0.000 0.439 36 I N 0.593 121.002 120.570 -0.269 0.000 2.957 36 I HA 0.448 4.620 4.170 0.004 0.000 0.310 36 I C -0.188 175.786 176.117 -0.238 0.000 1.063 36 I CA -1.212 59.983 61.300 -0.174 0.000 1.033 36 I CB 1.703 39.650 38.000 -0.089 0.000 1.230 36 I HN 0.466 nan 8.210 nan 0.000 0.447 37 E N 2.145 122.199 120.200 -0.244 0.000 2.349 37 E HA 0.229 4.581 4.350 0.004 0.000 0.265 37 E C -0.945 175.321 176.600 -0.557 0.000 1.064 37 E CA -0.710 55.445 56.400 -0.408 0.000 0.886 37 E CB 0.958 30.382 29.700 -0.460 0.000 1.036 37 E HN 0.557 nan 8.360 nan 0.000 0.413 38 N N 2.621 120.972 118.700 -0.581 0.000 2.457 38 N HA 0.170 4.913 4.740 0.004 0.000 0.250 38 N C -1.378 173.855 175.510 -0.463 0.000 0.982 38 N CA -0.515 52.288 53.050 -0.411 0.000 0.941 38 N CB 0.248 38.600 38.487 -0.226 0.000 1.120 38 N HN 0.604 nan 8.380 nan 0.000 0.505 39 F N -0.129 119.770 119.950 -0.086 0.000 2.688 39 F HA 0.092 4.621 4.527 0.004 0.000 0.310 39 F C 1.100 176.819 175.800 -0.134 0.000 1.098 39 F CA -0.551 57.390 58.000 -0.098 0.000 1.228 39 F CB 0.562 39.504 39.000 -0.097 0.000 1.042 39 F HN 0.259 nan 8.300 nan 0.000 0.557 40 T N -0.363 114.184 114.554 -0.011 0.000 2.834 40 T HA 0.267 4.619 4.350 0.004 0.000 0.298 40 T C -0.247 174.432 174.700 -0.034 0.000 0.966 40 T CA -0.265 61.786 62.100 -0.081 0.000 1.141 40 T CB 1.048 69.878 68.868 -0.063 0.000 0.905 40 T HN 0.006 nan 8.240 nan 0.000 0.535 41 E N 2.023 122.202 120.200 -0.035 0.000 2.314 41 E HA 0.624 4.976 4.350 0.004 0.000 0.272 41 E C -0.677 175.914 176.600 -0.015 0.000 0.884 41 E CA -0.748 55.641 56.400 -0.017 0.000 0.753 41 E CB 2.430 32.129 29.700 -0.003 0.000 1.213 41 E HN 0.909 nan 8.360 nan 0.000 0.432 42 S N 0.654 116.344 115.700 -0.017 0.000 2.636 42 S HA 0.298 4.770 4.470 0.004 0.000 0.266 42 S C -0.241 174.358 174.600 -0.003 0.000 1.147 42 S CA -0.670 57.527 58.200 -0.006 0.000 0.815 42 S CB 1.138 64.333 63.200 -0.009 0.000 1.119 42 S HN 0.183 nan 8.310 nan 0.000 0.470 43 D N 0.736 121.141 120.400 0.009 0.000 2.183 43 D HA 0.119 4.761 4.640 0.004 0.000 0.203 43 D C 1.747 178.051 176.300 0.006 0.000 0.969 43 D CA 0.980 54.987 54.000 0.013 0.000 0.842 43 D CB -0.318 40.495 40.800 0.021 0.000 0.957 43 D HN 0.539 nan 8.370 nan 0.000 0.484 44 I N 0.414 120.989 120.570 0.007 0.000 2.127 44 I HA -0.257 3.915 4.170 0.004 0.000 0.241 44 I C 2.287 178.408 176.117 0.007 0.000 1.075 44 I CA 0.917 62.229 61.300 0.020 0.000 1.334 44 I CB -0.139 37.893 38.000 0.052 0.000 1.040 44 I HN -0.010 nan 8.210 nan 0.000 0.405 45 L N 0.042 121.235 121.223 -0.050 0.000 2.156 45 L HA -0.209 4.133 4.340 0.004 0.000 0.208 45 L C 2.611 179.469 176.870 -0.021 0.000 1.095 45 L CA 0.874 55.673 54.840 -0.069 0.000 0.770 45 L CB -0.440 41.532 42.059 -0.146 0.000 0.914 45 L HN 0.293 nan 8.230 nan 0.000 0.439 46 Q N 0.509 120.307 119.800 -0.003 0.000 2.020 46 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 46 Q C 1.750 177.749 176.000 -0.002 0.000 0.982 46 Q CA 2.055 57.879 55.803 0.035 0.000 0.838 46 Q CB -0.237 28.529 28.738 0.046 0.000 0.899 46 Q HN 0.350 nan 8.270 nan 0.000 0.423 47 D N -0.103 120.275 120.400 -0.036 0.000 2.092 47 D HA -0.181 4.462 4.640 0.004 0.000 0.193 47 D C 1.731 177.945 176.300 -0.145 0.000 0.994 47 D CA 1.790 55.734 54.000 -0.094 0.000 0.828 47 D CB -0.440 40.308 40.800 -0.087 0.000 0.963 47 D HN 0.443 nan 8.370 nan 0.000 0.450 48 A N 0.996 123.745 122.820 -0.118 0.000 1.908 48 A HA -0.213 4.109 4.320 0.004 0.000 0.218 48 A C 2.224 179.737 177.584 -0.120 0.000 1.181 48 A CA 1.604 53.553 52.037 -0.146 0.000 0.627 48 A CB -0.503 18.475 19.000 -0.036 0.000 0.818 48 A HN 0.147 nan 8.150 nan 0.000 0.445 49 R N -1.277 119.175 120.500 -0.080 0.000 2.115 49 R HA -0.016 4.326 4.340 0.004 0.000 0.226 49 R C 2.455 178.622 176.300 -0.222 0.000 1.100 49 R CA 1.228 57.285 56.100 -0.070 0.000 0.980 49 R CB -0.223 30.095 30.300 0.031 0.000 0.875 49 R HN 0.609 nan 8.270 nan 0.000 0.445 50 R N 0.591 120.842 120.500 -0.416 0.000 2.075 50 R HA -0.064 4.279 4.340 0.004 0.000 0.232 50 R C 2.048 178.029 176.300 -0.533 0.000 1.126 50 R CA 1.444 56.995 56.100 -0.916 0.000 0.963 50 R CB -0.176 29.619 30.300 -0.841 0.000 0.858 50 R HN 0.205 nan 8.270 nan 0.000 0.435 51 A N 0.621 123.244 122.820 -0.328 0.000 1.933 51 A HA -0.070 4.252 4.320 0.004 0.000 0.218 51 A C 2.292 179.786 177.584 -0.151 0.000 1.175 51 A CA 1.604 53.508 52.037 -0.222 0.000 0.628 51 A CB -0.631 18.261 19.000 -0.181 0.000 0.814 51 A HN 0.535 nan 8.150 nan 0.000 0.444 52 A N -0.470 122.259 122.820 -0.152 0.000 1.968 52 A HA -0.029 4.293 4.320 0.004 0.000 0.217 52 A C 1.930 179.459 177.584 -0.091 0.000 1.169 52 A CA 1.863 53.842 52.037 -0.098 0.000 0.638 52 A CB -0.364 18.583 19.000 -0.087 0.000 0.812 52 A HN 0.510 nan 8.150 nan 0.000 0.446 53 E N 0.596 120.707 120.200 -0.148 0.000 2.110 53 E HA -0.069 4.283 4.350 0.004 0.000 0.193 53 E C 1.950 178.469 176.600 -0.134 0.000 0.988 53 E CA 1.568 57.890 56.400 -0.131 0.000 0.804 53 E CB -0.435 29.194 29.700 -0.119 0.000 0.745 53 E HN 0.455 nan 8.360 nan 0.000 0.458 54 A N 0.330 123.063 122.820 -0.145 0.000 1.898 54 A HA -0.214 4.109 4.320 0.004 0.000 0.216 54 A C 2.295 179.878 177.584 -0.002 0.000 1.181 54 A CA 1.700 53.678 52.037 -0.098 0.000 0.620 54 A CB -0.977 17.947 19.000 -0.127 0.000 0.819 54 A HN 0.503 nan 8.150 nan 0.000 0.442 55 H N 0.013 119.052 119.070 -0.052 0.000 2.387 55 H HA -0.031 4.527 4.556 0.004 0.000 0.299 55 H C 2.252 177.596 175.328 0.026 0.000 1.090 55 H CA 1.772 57.841 56.048 0.034 0.000 1.332 55 H CB -0.041 29.645 29.762 -0.127 0.000 1.386 55 H HN 0.461 nan 8.280 nan 0.000 0.516 56 R N 0.060 120.553 120.500 -0.011 0.000 2.075 56 R HA -0.043 4.300 4.340 0.004 0.000 0.232 56 R C 2.720 178.634 176.300 -0.644 0.000 1.126 56 R CA 0.989 56.853 56.100 -0.392 0.000 0.963 56 R CB 0.015 29.996 30.300 -0.532 0.000 0.858 56 R HN 0.327 nan 8.270 nan 0.000 0.435 57 R N 0.173 120.466 120.500 -0.345 0.000 2.092 57 R HA -0.013 4.329 4.340 0.004 0.000 0.231 57 R C 2.334 178.595 176.300 -0.065 0.000 1.119 57 R CA 1.151 57.126 56.100 -0.208 0.000 0.970 57 R CB -0.307 29.934 30.300 -0.099 0.000 0.864 57 R HN 0.177 nan 8.270 nan 0.000 0.440 58 A N 2.340 125.135 122.820 -0.042 0.000 1.883 58 A HA -0.228 4.095 4.320 0.004 0.000 0.217 58 A C 2.177 179.779 177.584 0.030 0.000 1.186 58 A CA 1.779 53.792 52.037 -0.040 0.000 0.624 58 A CB -0.497 18.441 19.000 -0.103 0.000 0.822 58 A HN 0.399 nan 8.150 nan 0.000 0.444 59 R N -2.572 118.032 120.500 0.174 0.000 2.119 59 R HA -0.070 4.272 4.340 0.004 0.000 0.222 59 R C 1.757 178.251 176.300 0.323 0.000 1.088 59 R CA 1.332 57.638 56.100 0.343 0.000 0.984 59 R CB -0.603 30.048 30.300 0.586 0.000 0.884 59 R HN 0.428 nan 8.270 nan 0.000 0.447 60 Y N 1.950 122.299 120.300 0.082 0.000 2.181 60 Y HA -0.121 4.432 4.550 0.004 0.000 0.288 60 Y C 2.670 178.596 175.900 0.044 0.000 1.146 60 Y CA 1.275 59.401 58.100 0.043 0.000 1.164 60 Y CB -0.810 37.672 38.460 0.035 0.000 0.982 60 Y HN 0.105 nan 8.280 nan 0.000 0.515 61 R N 0.237 120.860 120.500 0.206 0.000 2.091 61 R HA -0.119 4.223 4.340 0.004 0.000 0.238 61 R C 2.271 178.633 176.300 0.102 0.000 1.136 61 R CA 1.523 57.693 56.100 0.117 0.000 0.959 61 R CB -1.089 29.250 30.300 0.064 0.000 0.856 61 R HN 0.178 nan 8.270 nan 0.000 0.437 62 V N 0.581 120.564 119.914 0.115 0.000 2.427 62 V HA -0.205 3.917 4.120 0.004 0.000 0.248 62 V C 1.973 178.161 176.094 0.158 0.000 1.051 62 V CA 2.018 64.388 62.300 0.117 0.000 1.048 62 V CB -0.262 31.628 31.823 0.111 0.000 0.666 62 V HN 0.509 nan 8.190 nan 0.000 0.456 63 Q N 0.042 119.951 119.800 0.182 0.000 2.181 63 Q HA -0.177 4.165 4.340 0.004 0.000 0.205 63 Q C 2.265 178.336 176.000 0.118 0.000 0.980 63 Q CA 1.939 57.834 55.803 0.155 0.000 0.862 63 Q CB -0.254 28.534 28.738 0.084 0.000 0.905 63 Q HN 0.816 nan 8.270 nan 0.000 0.429 64 S N 0.014 115.771 115.700 0.096 0.000 2.522 64 S HA -0.039 4.434 4.470 0.004 0.000 0.227 64 S C 1.768 176.412 174.600 0.074 0.000 0.986 64 S CA 0.561 58.805 58.200 0.073 0.000 0.929 64 S CB -0.320 62.914 63.200 0.057 0.000 0.769 64 S HN 0.560 nan 8.310 nan 0.000 0.529 65 I N -0.048 120.572 120.570 0.084 0.000 3.708 65 I HA 0.339 4.511 4.170 0.004 0.000 0.302 65 I C 0.473 176.646 176.117 0.094 0.000 1.255 65 I CA -0.434 60.910 61.300 0.073 0.000 1.362 65 I CB 0.041 38.075 38.000 0.056 0.000 1.100 65 I HN 0.148 nan 8.210 nan 0.000 0.434 66 V N 2.902 122.900 119.914 0.140 0.000 2.529 66 V HA 0.424 4.546 4.120 0.004 0.000 0.292 66 V C 0.034 176.268 176.094 0.233 0.000 1.028 66 V CA -0.218 62.202 62.300 0.199 0.000 1.074 66 V CB -0.068 31.905 31.823 0.250 0.000 0.958 66 V HN 0.767 nan 8.190 nan 0.000 0.481 67 R N 3.277 123.867 120.500 0.150 0.000 2.687 67 R HA 0.539 4.881 4.340 0.004 0.000 0.265 67 R C -3.420 172.720 176.300 -0.267 0.000 1.048 67 R CA -1.743 54.285 56.100 -0.119 0.000 0.884 67 R CB 1.157 31.402 30.300 -0.091 0.000 1.258 67 R HN 0.433 nan 8.270 nan 0.000 0.469 68 P HA 0.049 nan 4.420 nan 0.000 0.264 68 P C 0.647 177.849 177.300 -0.164 0.000 1.183 68 P CA 1.791 64.666 63.100 -0.375 0.000 0.763 68 P CB 0.669 32.118 31.700 -0.420 0.000 0.807 69 G N 2.761 111.517 108.800 -0.073 0.000 2.339 69 G HA2 -0.230 3.732 3.960 0.004 0.000 0.209 69 G HA3 -0.230 3.732 3.960 0.004 0.000 0.209 69 G C 0.256 175.150 174.900 -0.009 0.000 1.015 69 G CA -0.230 44.847 45.100 -0.039 0.000 0.635 69 G HN 0.588 nan 8.290 nan 0.000 0.499 70 I N 3.085 123.656 120.570 0.002 0.000 2.813 70 I HA 0.405 4.578 4.170 0.004 0.000 0.287 70 I C 1.453 177.593 176.117 0.037 0.000 1.196 70 I CA 0.854 62.170 61.300 0.026 0.000 1.421 70 I CB 0.929 38.958 38.000 0.047 0.000 1.365 70 I HN 0.477 nan 8.210 nan 0.000 0.591 71 T N 4.530 119.105 114.554 0.035 0.000 2.928 71 T HA 0.331 4.683 4.350 0.004 0.000 0.284 71 T C 1.228 175.957 174.700 0.048 0.000 1.008 71 T CA -0.853 61.271 62.100 0.040 0.000 1.057 71 T CB 1.433 70.321 68.868 0.033 0.000 1.018 71 T HN 0.558 nan 8.240 nan 0.000 0.493 72 L N 0.977 122.236 121.223 0.060 0.000 2.083 72 L HA -0.045 4.297 4.340 0.004 0.000 0.209 72 L C 2.506 179.404 176.870 0.045 0.000 1.083 72 L CA 0.848 55.729 54.840 0.068 0.000 0.752 72 L CB -0.716 41.409 42.059 0.111 0.000 0.899 72 L HN 0.593 nan 8.230 nan 0.000 0.433 73 L N 0.279 121.525 121.223 0.039 0.000 2.012 73 L HA -0.232 4.110 4.340 0.004 0.000 0.210 73 L C 2.362 179.239 176.870 0.012 0.000 1.073 73 L CA 1.826 56.679 54.840 0.021 0.000 0.748 73 L CB -0.554 41.518 42.059 0.020 0.000 0.891 73 L HN 0.209 nan 8.230 nan 0.000 0.431 74 E N -0.563 119.647 120.200 0.017 0.000 2.085 74 E HA -0.238 4.115 4.350 0.004 0.000 0.194 74 E C 2.212 178.815 176.600 0.004 0.000 0.994 74 E CA 1.798 58.205 56.400 0.012 0.000 0.801 74 E CB -0.201 29.510 29.700 0.019 0.000 0.743 74 E HN 0.581 nan 8.360 nan 0.000 0.453 75 I N 0.300 120.876 120.570 0.010 0.000 2.163 75 I HA -0.249 3.924 4.170 0.004 0.000 0.240 75 I C 2.321 178.409 176.117 -0.047 0.000 1.081 75 I CA 0.723 62.021 61.300 -0.004 0.000 1.353 75 I CB -0.384 37.625 38.000 0.015 0.000 1.054 75 I HN -0.003 nan 8.210 nan 0.000 0.407 76 V N 1.145 121.036 119.914 -0.037 0.000 2.282 76 V HA -0.338 3.784 4.120 0.004 0.000 0.249 76 V C 2.667 178.718 176.094 -0.071 0.000 1.057 76 V CA 2.251 64.516 62.300 -0.058 0.000 1.032 76 V CB -0.908 30.898 31.823 -0.029 0.000 0.645 76 V HN 0.452 nan 8.190 nan 0.000 0.447 77 R N -0.213 120.260 120.500 -0.044 0.000 2.092 77 R HA -0.158 4.184 4.340 0.004 0.000 0.231 77 R C 2.603 178.869 176.300 -0.058 0.000 1.119 77 R CA 1.696 57.773 56.100 -0.038 0.000 0.970 77 R CB -0.362 29.930 30.300 -0.014 0.000 0.864 77 R HN 0.513 nan 8.270 nan 0.000 0.440 78 S N 0.398 116.062 115.700 -0.060 0.000 2.368 78 S HA -0.090 4.382 4.470 0.004 0.000 0.225 78 S C 1.967 176.492 174.600 -0.125 0.000 1.030 78 S CA 1.180 59.340 58.200 -0.067 0.000 0.999 78 S CB -0.152 63.022 63.200 -0.043 0.000 0.844 78 S HN 0.381 nan 8.310 nan 0.000 0.459 79 I N 1.121 121.571 120.570 -0.199 0.000 2.252 79 I HA -0.136 4.036 4.170 0.004 0.000 0.245 79 I C 2.589 178.535 176.117 -0.285 0.000 1.102 79 I CA 1.464 62.546 61.300 -0.364 0.000 1.385 79 I CB -0.425 37.210 38.000 -0.609 0.000 1.064 79 I HN 0.405 nan 8.210 nan 0.000 0.414 80 E N 0.791 120.875 120.200 -0.193 0.000 2.072 80 E HA -0.211 4.141 4.350 0.004 0.000 0.191 80 E C 1.716 178.225 176.600 -0.152 0.000 0.985 80 E CA 1.249 57.554 56.400 -0.158 0.000 0.801 80 E CB -0.092 29.545 29.700 -0.105 0.000 0.750 80 E HN 0.417 nan 8.360 nan 0.000 0.452 81 D N 0.376 120.708 120.400 -0.114 0.000 2.123 81 D HA -0.107 4.535 4.640 0.004 0.000 0.196 81 D C 2.061 178.318 176.300 -0.073 0.000 0.992 81 D CA 0.959 54.911 54.000 -0.080 0.000 0.833 81 D CB -0.252 40.522 40.800 -0.043 0.000 0.954 81 D HN -0.044 nan 8.370 nan 0.000 0.455 82 S N -0.216 115.433 115.700 -0.086 0.000 2.355 82 S HA -0.114 4.358 4.470 0.004 0.000 0.222 82 S C 2.113 176.669 174.600 -0.073 0.000 1.031 82 S CA 1.431 59.589 58.200 -0.070 0.000 0.993 82 S CB -0.410 62.740 63.200 -0.084 0.000 0.859 82 S HN 0.302 nan 8.310 nan 0.000 0.453 83 T N 2.405 116.895 114.554 -0.106 0.000 2.665 83 T HA -0.120 4.232 4.350 0.004 0.000 0.268 83 T C 1.881 176.535 174.700 -0.076 0.000 1.035 83 T CA 1.198 63.243 62.100 -0.092 0.000 1.151 83 T CB -0.242 68.561 68.868 -0.108 0.000 0.862 83 T HN 0.348 nan 8.240 nan 0.000 0.438 84 R N 0.462 120.903 120.500 -0.097 0.000 2.096 84 R HA -0.062 4.280 4.340 0.004 0.000 0.235 84 R C 2.706 179.008 176.300 0.002 0.000 1.127 84 R CA 1.592 57.644 56.100 -0.080 0.000 0.968 84 R CB -0.656 29.550 30.300 -0.157 0.000 0.861 84 R HN 0.371 nan 8.270 nan 0.000 0.440 85 T N 1.518 116.079 114.554 0.012 0.000 2.812 85 T HA -0.021 4.331 4.350 0.004 0.000 0.264 85 T C 1.939 176.718 174.700 0.132 0.000 1.042 85 T CA 0.852 62.993 62.100 0.068 0.000 1.140 85 T CB -0.089 68.807 68.868 0.047 0.000 0.870 85 T HN 0.105 nan 8.240 nan 0.000 0.445 86 L N 0.088 121.341 121.223 0.050 0.000 2.093 86 L HA 0.087 4.429 4.340 0.004 0.000 0.208 86 L C 1.552 178.409 176.870 -0.022 0.000 1.085 86 L CA 1.174 56.013 54.840 -0.003 0.000 0.755 86 L CB -0.214 41.805 42.059 -0.066 0.000 0.904 86 L HN 0.214 nan 8.230 nan 0.000 0.435 87 L N -0.790 120.456 121.223 0.037 0.000 3.289 87 L HA 0.179 4.522 4.340 0.004 0.000 0.291 87 L C 0.422 177.390 176.870 0.163 0.000 1.279 87 L CA -0.327 54.525 54.840 0.021 0.000 1.025 87 L CB 0.339 42.323 42.059 -0.126 0.000 1.413 87 L HN 0.031 nan 8.230 nan 0.000 0.593 88 K N 1.352 121.920 120.400 0.280 0.000 2.513 88 K HA 0.027 4.349 4.320 0.004 0.000 0.275 88 K C 1.201 177.897 176.600 0.160 0.000 1.025 88 K CA 1.455 57.839 56.287 0.160 0.000 1.125 88 K CB 0.209 32.734 32.500 0.041 0.000 0.843 88 K HN 0.384 nan 8.250 nan 0.000 0.486 89 G N 2.751 111.609 108.800 0.097 0.000 2.238 89 G HA2 -0.183 3.779 3.960 0.004 0.000 0.217 89 G HA3 -0.183 3.779 3.960 0.004 0.000 0.217 89 G C -0.231 174.728 174.900 0.099 0.000 0.996 89 G CA -0.118 45.035 45.100 0.088 0.000 0.632 89 G HN 0.634 nan 8.290 nan 0.000 0.503 90 E N 1.064 121.312 120.200 0.080 0.000 2.392 90 E HA 0.340 4.692 4.350 0.004 0.000 0.256 90 E C 0.992 177.689 176.600 0.162 0.000 1.145 90 E CA -0.547 55.899 56.400 0.077 0.000 0.929 90 E CB 0.316 29.915 29.700 -0.169 0.000 0.998 90 E HN 0.451 nan 8.360 nan 0.000 0.442 91 R N 1.898 122.582 120.500 0.308 0.000 2.566 91 R HA -0.149 4.194 4.340 0.004 0.000 0.273 91 R C 0.580 177.063 176.300 0.306 0.000 0.981 91 R CA 0.275 56.532 56.100 0.262 0.000 1.091 91 R CB -0.137 30.304 30.300 0.234 0.000 0.924 91 R HN 0.487 nan 8.270 nan 0.000 0.411 92 N N 2.268 121.089 118.700 0.201 0.000 2.678 92 N HA -0.272 4.470 4.740 0.004 0.000 0.249 92 N C -0.888 174.686 175.510 0.106 0.000 1.119 92 N CA 1.230 54.404 53.050 0.207 0.000 0.718 92 N CB -0.967 37.593 38.487 0.122 0.000 1.060 92 N HN 0.810 nan 8.380 nan 0.000 0.552 93 N N -1.705 117.063 118.700 0.114 0.000 2.721 93 N HA -0.210 4.532 4.740 0.004 0.000 0.249 93 N C 0.991 176.470 175.510 -0.051 0.000 1.072 93 N CA 1.944 55.011 53.050 0.030 0.000 0.710 93 N CB -1.489 36.995 38.487 -0.004 0.000 0.993 93 N HN 1.010 nan 8.380 nan 0.000 0.547 94 G N -0.968 107.767 108.800 -0.108 0.000 2.176 94 G HA2 -0.301 3.662 3.960 0.004 0.000 0.232 94 G HA3 -0.301 3.662 3.960 0.004 0.000 0.232 94 G C 0.159 174.995 174.900 -0.106 0.000 0.986 94 G CA 0.151 45.073 45.100 -0.297 0.000 0.643 94 G HN 0.458 nan 8.290 nan 0.000 0.522 95 I N 2.297 122.868 120.570 0.002 0.000 2.436 95 I HA 0.356 4.528 4.170 0.004 0.000 0.289 95 I C 1.864 178.084 176.117 0.173 0.000 1.083 95 I CA 0.610 61.910 61.300 0.000 0.000 1.372 95 I CB 1.010 38.889 38.000 -0.202 0.000 1.408 95 I HN 0.111 nan 8.210 nan 0.000 0.516 96 G N 7.112 116.002 108.800 0.151 0.000 2.408 96 G HA2 0.041 4.004 3.960 0.004 0.000 0.215 96 G HA3 0.041 4.004 3.960 0.004 0.000 0.215 96 G C 0.264 175.331 174.900 0.278 0.000 1.156 96 G CA 0.494 45.720 45.100 0.211 0.000 0.793 96 G HN 0.644 nan 8.290 nan 0.000 0.535 97 F N -2.650 117.403 119.950 0.172 0.000 2.817 97 F HA 0.663 5.192 4.527 0.003 0.000 0.317 97 F C -3.145 172.800 175.800 0.241 0.000 1.168 97 F CA -2.960 55.146 58.000 0.175 0.000 0.911 97 F CB 0.515 39.591 39.000 0.127 0.000 1.337 97 F HN -0.283 nan 8.300 nan 0.000 0.464 98 P HA 0.261 nan 4.420 nan 0.000 0.269 98 P C -0.725 176.704 177.300 0.215 0.000 1.209 98 P CA -0.017 63.202 63.100 0.199 0.000 0.776 98 P CB 0.657 32.120 31.700 -0.395 0.000 0.876 99 A N 3.512 126.414 122.820 0.136 0.000 2.475 99 A HA 0.425 4.747 4.320 0.004 0.000 0.293 99 A C 1.074 178.774 177.584 0.194 0.000 1.252 99 A CA 0.117 52.240 52.037 0.145 0.000 0.920 99 A CB -1.081 17.906 19.000 -0.022 0.000 1.125 99 A HN 0.621 nan 8.150 nan 0.000 0.528 100 G N 2.548 111.543 108.800 0.326 0.000 2.398 100 G HA2 0.455 4.417 3.960 0.004 0.000 0.246 100 G HA3 0.455 4.417 3.960 0.004 0.000 0.246 100 G C 0.102 175.118 174.900 0.193 0.000 1.289 100 G CA -0.318 44.975 45.100 0.321 0.000 0.869 100 G HN 0.581 nan 8.290 nan 0.000 0.543 101 M N 2.583 122.317 119.600 0.223 0.000 2.488 101 M HA 0.214 4.696 4.480 0.004 0.000 0.204 101 M C -0.193 176.240 176.300 0.221 0.000 0.969 101 M CA -0.527 54.879 55.300 0.178 0.000 0.720 101 M CB 0.632 33.343 32.600 0.186 0.000 1.427 101 M HN 0.277 nan 8.290 nan 0.000 0.427 102 S N 2.939 118.704 115.700 0.110 0.000 2.422 102 S HA 0.615 5.087 4.470 0.004 0.000 0.298 102 S C 0.237 174.804 174.600 -0.056 0.000 1.118 102 S CA -0.451 57.770 58.200 0.036 0.000 1.083 102 S CB 1.050 64.275 63.200 0.041 0.000 0.971 102 S HN 0.526 nan 8.310 nan 0.000 0.478 103 M N 3.440 122.965 119.600 -0.125 0.000 2.363 103 M HA 0.339 4.821 4.480 0.004 0.000 0.343 103 M C 0.653 176.881 176.300 -0.121 0.000 1.165 103 M CA -0.571 54.659 55.300 -0.116 0.000 1.046 103 M CB 0.956 33.483 32.600 -0.121 0.000 1.648 103 M HN 0.641 nan 8.290 nan 0.000 0.452 104 N N 0.850 119.490 118.700 -0.099 0.000 1.414 104 N HA -0.267 4.476 4.740 0.004 0.000 0.142 104 N C 0.992 176.440 175.510 -0.104 0.000 0.587 104 N CA 2.349 55.339 53.050 -0.099 0.000 1.068 104 N CB -1.376 37.052 38.487 -0.098 0.000 1.317 104 N HN 0.865 nan 8.380 nan 0.000 0.463 105 S N -0.377 115.254 115.700 -0.115 0.000 2.481 105 S HA 0.049 4.521 4.470 0.004 0.000 0.231 105 S C 1.264 175.795 174.600 -0.114 0.000 0.996 105 S CA 0.687 58.819 58.200 -0.113 0.000 0.942 105 S CB -0.423 62.708 63.200 -0.114 0.000 0.768 105 S HN 0.708 nan 8.310 nan 0.000 0.520 106 C N 2.431 121.655 119.300 -0.128 0.000 2.566 106 C HA 0.751 5.213 4.460 0.004 0.000 0.393 106 C C 1.760 176.688 174.990 -0.103 0.000 1.309 106 C CA -0.167 58.773 59.018 -0.130 0.000 1.801 106 C CB -0.422 27.212 27.740 -0.176 0.000 2.493 106 C HN 0.588 nan 8.230 nan 0.000 0.575 107 A N 4.847 127.587 122.820 -0.134 0.000 1.878 107 A HA 0.603 4.925 4.320 0.004 0.000 0.213 107 A C 1.063 178.585 177.584 -0.103 0.000 1.192 107 A CA 1.186 53.133 52.037 -0.150 0.000 0.619 107 A CB -0.276 18.509 19.000 -0.358 0.000 0.837 107 A HN 1.742 nan 8.150 nan 0.000 0.446 108 A N -3.855 118.851 122.820 -0.190 0.000 2.586 108 A HA 0.579 4.901 4.320 0.004 0.000 0.290 108 A C 0.031 177.523 177.584 -0.153 0.000 1.086 108 A CA 0.147 52.074 52.037 -0.183 0.000 0.665 108 A CB -0.242 18.497 19.000 -0.436 0.000 1.279 108 A HN 0.793 nan 8.150 nan 0.000 0.423 109 H N -2.462 116.509 119.070 -0.165 0.000 2.936 109 H HA -0.215 4.342 4.556 0.003 0.000 0.276 109 H C -0.767 174.317 175.328 -0.408 0.000 1.216 109 H CA 1.249 56.967 56.048 -0.550 0.000 1.132 109 H CB -1.429 28.052 29.762 -0.468 0.000 1.303 109 H HN 0.696 nan 8.280 nan 0.000 0.370 110 Y N 0.906 121.174 120.300 -0.053 0.000 2.341 110 Y HA 0.532 5.083 4.550 0.001 0.000 0.337 110 Y C 0.058 176.082 175.900 0.207 0.000 1.014 110 Y CA 0.027 58.162 58.100 0.059 0.000 1.111 110 Y CB 1.944 40.417 38.460 0.022 0.000 1.194 110 Y HN 0.168 nan 8.280 nan 0.000 0.462 111 T N 4.261 118.596 114.554 -0.365 0.000 2.816 111 T HA 0.467 4.819 4.350 0.004 0.000 0.299 111 T C -1.488 172.921 174.700 -0.486 0.000 1.230 111 T CA -0.608 61.338 62.100 -0.256 0.000 1.007 111 T CB 0.817 69.675 68.868 -0.018 0.000 1.289 111 T HN 0.426 nan 8.240 nan 0.000 0.508 112 V N 4.160 123.939 119.914 -0.225 0.000 2.673 112 V HA 0.261 4.384 4.120 0.004 0.000 0.303 112 V C 0.625 176.642 176.094 -0.129 0.000 1.046 112 V CA -0.229 61.983 62.300 -0.146 0.000 1.126 112 V CB 0.355 32.155 31.823 -0.039 0.000 0.934 112 V HN 0.713 nan 8.190 nan 0.000 0.487 113 N N 4.340 122.986 118.700 -0.089 0.000 2.477 113 N HA 0.509 5.251 4.740 0.004 0.000 0.284 113 N C -2.718 172.784 175.510 -0.013 0.000 1.182 113 N CA -1.914 51.112 53.050 -0.039 0.000 0.949 113 N CB 1.420 39.902 38.487 -0.009 0.000 1.204 113 N HN 0.345 nan 8.380 nan 0.000 0.526 114 P HA 0.191 nan 4.420 nan 0.000 0.271 114 P C 0.583 177.889 177.300 0.011 0.000 1.220 114 P CA 0.414 63.517 63.100 0.005 0.000 0.768 114 P CB 0.545 32.250 31.700 0.008 0.000 0.848 115 G N 1.925 110.732 108.800 0.011 0.000 2.279 115 G HA2 -0.217 3.745 3.960 0.004 0.000 0.223 115 G HA3 -0.217 3.745 3.960 0.004 0.000 0.223 115 G C 0.179 175.091 174.900 0.020 0.000 1.015 115 G CA -0.344 44.765 45.100 0.015 0.000 0.621 115 G HN 0.541 nan 8.290 nan 0.000 0.506 116 E N 0.956 121.170 120.200 0.024 0.000 2.422 116 E HA 0.442 4.794 4.350 0.004 0.000 0.260 116 E C 0.641 177.261 176.600 0.033 0.000 1.108 116 E CA 0.383 56.804 56.400 0.035 0.000 0.943 116 E CB 0.373 30.099 29.700 0.043 0.000 0.961 116 E HN 0.593 nan 8.360 nan 0.000 0.443 117 Q N 0.532 120.355 119.800 0.039 0.000 2.576 117 Q HA 0.168 4.510 4.340 0.004 0.000 0.249 117 Q C -0.981 175.042 176.000 0.039 0.000 1.041 117 Q CA -1.004 54.819 55.803 0.033 0.000 0.928 117 Q CB 0.881 29.636 28.738 0.027 0.000 1.302 117 Q HN 0.392 nan 8.270 nan 0.000 0.504 118 D N 1.306 121.725 120.400 0.032 0.000 2.502 118 D HA 0.030 4.673 4.640 0.004 0.000 0.249 118 D C -0.744 175.580 176.300 0.040 0.000 1.188 118 D CA 1.006 55.026 54.000 0.033 0.000 0.890 118 D CB 0.127 40.941 40.800 0.024 0.000 1.140 118 D HN 0.250 nan 8.370 nan 0.000 0.505 119 I N 2.818 123.419 120.570 0.052 0.000 2.355 119 I HA 0.135 4.307 4.170 0.004 0.000 0.288 119 I C -0.147 175.997 176.117 0.044 0.000 0.999 119 I CA -0.837 60.493 61.300 0.051 0.000 1.163 119 I CB 1.612 39.656 38.000 0.074 0.000 1.316 119 I HN -0.059 nan 8.210 nan 0.000 0.454 120 V N 6.965 126.898 119.914 0.032 0.000 2.427 120 V HA 0.265 4.388 4.120 0.004 0.000 0.286 120 V C 0.008 176.124 176.094 0.037 0.000 1.034 120 V CA -0.773 61.545 62.300 0.030 0.000 0.893 120 V CB 1.685 33.517 31.823 0.017 0.000 0.982 120 V HN 0.433 nan 8.190 nan 0.000 0.452 121 L N 6.479 127.734 121.223 0.054 0.000 2.410 121 L HA 0.385 4.728 4.340 0.004 0.000 0.273 121 L C 0.144 177.058 176.870 0.073 0.000 1.152 121 L CA 0.609 55.503 54.840 0.090 0.000 0.855 121 L CB 0.137 42.287 42.059 0.152 0.000 1.129 121 L HN 0.500 nan 8.230 nan 0.000 0.463 122 K N 3.755 124.208 120.400 0.088 0.000 2.166 122 K HA 0.215 4.538 4.320 0.004 0.000 0.245 122 K C 0.711 177.379 176.600 0.114 0.000 0.967 122 K CA -0.626 55.695 56.287 0.058 0.000 0.863 122 K CB 1.390 33.913 32.500 0.039 0.000 1.107 122 K HN 0.628 nan 8.250 nan 0.000 0.436 123 E N 1.151 121.377 120.200 0.044 0.000 2.171 123 E HA -0.226 4.126 4.350 0.004 0.000 0.197 123 E C 0.164 176.893 176.600 0.215 0.000 0.997 123 E CA 1.814 58.264 56.400 0.084 0.000 0.810 123 E CB 0.282 29.989 29.700 0.012 0.000 0.738 123 E HN 0.553 nan 8.360 nan 0.000 0.467 124 D N -0.323 120.156 120.400 0.132 0.000 2.388 124 D HA 0.037 4.680 4.640 0.004 0.000 0.221 124 D C -0.175 176.171 176.300 0.077 0.000 1.133 124 D CA -0.270 53.793 54.000 0.105 0.000 0.831 124 D CB -0.109 40.727 40.800 0.060 0.000 0.962 124 D HN -0.156 nan 8.370 nan 0.000 0.502 125 D N 0.053 120.519 120.400 0.110 0.000 2.339 125 D HA 0.192 4.835 4.640 0.004 0.000 0.245 125 D C -0.260 176.037 176.300 -0.004 0.000 1.115 125 D CA -0.247 53.783 54.000 0.051 0.000 0.917 125 D CB 2.045 42.890 40.800 0.075 0.000 1.192 125 D HN -0.140 nan 8.370 nan 0.000 0.428 126 V N 2.888 122.770 119.914 -0.052 0.000 2.349 126 V HA 0.195 4.317 4.120 0.004 0.000 0.284 126 V C -0.442 175.584 176.094 -0.113 0.000 1.014 126 V CA -0.762 61.478 62.300 -0.101 0.000 0.826 126 V CB 1.438 33.207 31.823 -0.090 0.000 1.009 126 V HN 0.258 nan 8.190 nan 0.000 0.431 127 L N 6.361 127.495 121.223 -0.148 0.000 2.276 127 L HA 0.536 4.878 4.340 0.004 0.000 0.286 127 L C 0.046 176.787 176.870 -0.214 0.000 1.024 127 L CA -0.147 54.610 54.840 -0.138 0.000 0.826 127 L CB 1.039 43.039 42.059 -0.097 0.000 1.211 127 L HN 0.487 nan 8.230 nan 0.000 0.422 128 K N 6.516 126.802 120.400 -0.192 0.000 2.284 128 K HA 0.417 4.739 4.320 0.004 0.000 0.287 128 K C -0.725 175.725 176.600 -0.251 0.000 1.081 128 K CA 0.000 56.130 56.287 -0.262 0.000 0.910 128 K CB 0.776 33.179 32.500 -0.162 0.000 1.088 128 K HN 0.573 nan 8.250 nan 0.000 0.478 129 I N 2.902 123.190 120.570 -0.469 0.000 2.304 129 I HA 0.088 4.260 4.170 0.004 0.000 0.291 129 I C -0.375 175.590 176.117 -0.254 0.000 1.018 129 I CA -0.281 60.775 61.300 -0.407 0.000 1.260 129 I CB 0.965 38.533 38.000 -0.721 0.000 1.390 129 I HN 0.533 nan 8.210 nan 0.000 0.475 130 D N 8.542 128.976 120.400 0.057 0.000 2.473 130 D HA 0.362 5.005 4.640 0.004 0.000 0.253 130 D C -1.237 175.315 176.300 0.419 0.000 1.233 130 D CA -0.228 53.900 54.000 0.213 0.000 0.908 130 D CB 0.944 41.889 40.800 0.242 0.000 1.170 130 D HN 0.259 nan 8.370 nan 0.000 0.558 131 F N 0.749 120.791 119.950 0.153 0.000 2.629 131 F HA 0.907 5.436 4.527 0.003 0.000 0.316 131 F C -0.258 175.275 175.800 -0.444 0.000 1.081 131 F CA -1.044 56.827 58.000 -0.216 0.000 0.954 131 F CB 1.552 40.437 39.000 -0.191 0.000 1.337 131 F HN 0.193 nan 8.300 nan 0.000 0.474 132 G N 0.167 108.340 108.800 -1.045 0.000 2.482 132 G HA2 0.602 4.564 3.960 0.004 0.000 0.317 132 G HA3 0.602 4.564 3.960 0.004 0.000 0.317 132 G C -1.417 173.410 174.900 -0.121 0.000 1.241 132 G CA -0.707 43.990 45.100 -0.672 0.000 0.967 132 G HN 1.003 nan 8.290 nan 0.000 0.482 133 T N -1.441 113.135 114.554 0.037 0.000 2.924 133 T HA 0.782 5.134 4.350 0.004 0.000 0.291 133 T C -0.600 174.139 174.700 0.065 0.000 1.045 133 T CA -0.846 61.288 62.100 0.055 0.000 1.015 133 T CB 1.919 70.820 68.868 0.055 0.000 1.103 133 T HN 1.147 nan 8.240 nan 0.000 0.496 134 H N -1.536 117.499 119.070 -0.059 0.000 2.996 134 H HA 0.758 5.316 4.556 0.004 0.000 0.368 134 H C -1.360 173.899 175.328 -0.115 0.000 1.185 134 H CA -0.848 55.135 56.048 -0.108 0.000 1.160 134 H CB 1.691 31.394 29.762 -0.099 0.000 1.820 134 H HN 0.691 nan 8.280 nan 0.000 0.547 135 S N 1.952 117.544 115.700 -0.180 0.000 2.552 135 S HA 0.299 4.771 4.470 0.004 0.000 0.314 135 S C -0.411 174.153 174.600 -0.062 0.000 1.099 135 S CA -0.168 57.922 58.200 -0.184 0.000 1.070 135 S CB 0.383 63.466 63.200 -0.194 0.000 0.998 135 S HN 0.973 nan 8.310 nan 0.000 0.474 136 D N 3.526 123.949 120.400 0.040 0.000 2.737 136 D HA -0.180 4.462 4.640 0.004 0.000 0.233 136 D C 0.959 177.029 176.300 -0.383 0.000 1.155 136 D CA 2.420 56.439 54.000 0.032 0.000 0.667 136 D CB -1.235 39.575 40.800 0.017 0.000 1.060 136 D HN 1.415 nan 8.370 nan 0.000 0.427 137 G N -0.688 107.823 108.800 -0.482 0.000 2.159 137 G HA2 -0.335 3.628 3.960 0.004 0.000 0.256 137 G HA3 -0.335 3.628 3.960 0.004 0.000 0.256 137 G C 0.134 174.634 174.900 -0.667 0.000 0.977 137 G CA 0.200 44.455 45.100 -1.409 0.000 0.652 137 G HN 0.412 nan 8.290 nan 0.000 0.531 138 R N 0.540 120.813 120.500 -0.377 0.000 2.308 138 R HA 0.423 4.765 4.340 0.004 0.000 0.325 138 R C 0.504 176.619 176.300 -0.309 0.000 1.161 138 R CA -0.531 55.335 56.100 -0.390 0.000 1.022 138 R CB -0.177 29.909 30.300 -0.357 0.000 1.091 138 R HN 0.425 nan 8.270 nan 0.000 0.497 139 I N 3.921 124.328 120.570 -0.272 0.000 2.379 139 I HA 0.121 4.293 4.170 0.004 0.000 0.290 139 I C 0.633 176.674 176.117 -0.127 0.000 1.063 139 I CA 0.004 61.248 61.300 -0.093 0.000 1.351 139 I CB 0.616 38.631 38.000 0.025 0.000 1.410 139 I HN 0.118 nan 8.210 nan 0.000 0.505 140 M N 5.700 125.249 119.600 -0.085 0.000 2.108 140 M HA 0.182 4.664 4.480 0.004 0.000 0.347 140 M C -0.436 175.837 176.300 -0.045 0.000 1.326 140 M CA -0.247 54.991 55.300 -0.103 0.000 1.126 140 M CB 0.354 32.869 32.600 -0.142 0.000 1.606 140 M HN 0.389 nan 8.290 nan 0.000 0.462 141 D N 2.507 122.919 120.400 0.020 0.000 2.392 141 D HA 0.445 5.087 4.640 0.004 0.000 0.228 141 D C -1.128 175.169 176.300 -0.006 0.000 1.074 141 D CA 0.178 54.282 54.000 0.174 0.000 0.838 141 D CB 1.000 41.989 40.800 0.316 0.000 1.067 141 D HN 0.543 nan 8.370 nan 0.000 0.511 142 S N 2.148 117.763 115.700 -0.143 0.000 2.588 142 S HA 0.918 5.391 4.470 0.004 0.000 0.275 142 S C -1.729 172.911 174.600 0.067 0.000 1.130 142 S CA -0.413 57.698 58.200 -0.148 0.000 0.855 142 S CB 1.331 64.255 63.200 -0.459 0.000 1.116 142 S HN 0.647 nan 8.310 nan 0.000 0.472 143 A N 2.091 124.979 122.820 0.113 0.000 2.589 143 A HA 0.839 5.161 4.320 0.004 0.000 0.296 143 A C -1.377 176.058 177.584 -0.248 0.000 1.062 143 A CA -0.701 51.318 52.037 -0.031 0.000 0.686 143 A CB 0.757 19.690 19.000 -0.112 0.000 1.282 143 A HN 1.454 nan 8.150 nan 0.000 0.404 144 F N -1.105 118.494 119.950 -0.586 0.000 2.664 144 F HA 0.893 5.423 4.527 0.005 0.000 0.317 144 F C -0.330 174.920 175.800 -0.916 0.000 1.108 144 F CA -0.833 56.480 58.000 -1.146 0.000 0.957 144 F CB 1.446 39.720 39.000 -1.209 0.000 1.365 144 F HN 0.383 nan 8.300 nan 0.000 0.475 145 T N 1.534 115.495 114.554 -0.988 0.000 2.823 145 T HA 0.624 4.977 4.350 0.004 0.000 0.279 145 T C -1.040 173.530 174.700 -0.216 0.000 0.998 145 T CA -0.653 61.105 62.100 -0.569 0.000 0.994 145 T CB 1.850 70.394 68.868 -0.541 0.000 0.960 145 T HN 0.563 nan 8.240 nan 0.000 0.448 146 V N 2.559 122.342 119.914 -0.218 0.000 2.357 146 V HA 0.789 4.911 4.120 0.004 0.000 0.284 146 V C 0.023 175.863 176.094 -0.422 0.000 1.018 146 V CA -0.566 61.588 62.300 -0.244 0.000 0.841 146 V CB 0.849 32.557 31.823 -0.191 0.000 0.991 146 V HN 1.121 nan 8.190 nan 0.000 0.437 147 A N 3.580 126.113 122.820 -0.479 0.000 2.469 147 A HA 0.913 5.235 4.320 0.004 0.000 0.299 147 A C -0.559 176.670 177.584 -0.591 0.000 1.098 147 A CA -0.320 51.436 52.037 -0.469 0.000 0.737 147 A CB 1.422 20.314 19.000 -0.180 0.000 1.312 147 A HN 0.582 nan 8.150 nan 0.000 0.414 148 F N 0.207 120.175 119.950 0.030 0.000 2.637 148 F HA 0.213 4.742 4.527 0.003 0.000 0.284 148 F C 1.202 177.020 175.800 0.030 0.000 1.105 148 F CA 0.460 58.479 58.000 0.031 0.000 1.356 148 F CB 0.394 39.409 39.000 0.026 0.000 1.096 148 F HN 0.570 nan 8.300 nan 0.000 0.616 149 K N 1.160 121.669 120.400 0.181 0.000 2.156 149 K HA 0.237 4.560 4.320 0.004 0.000 0.271 149 K C 0.364 177.013 176.600 0.081 0.000 0.995 149 K CA -0.396 55.964 56.287 0.121 0.000 0.890 149 K CB 1.457 34.020 32.500 0.104 0.000 1.073 149 K HN -0.116 nan 8.250 nan 0.000 0.454 150 E N 1.970 122.215 120.200 0.074 0.000 2.204 150 E HA -0.177 4.176 4.350 0.004 0.000 0.195 150 E C 1.114 177.749 176.600 0.059 0.000 0.990 150 E CA 0.939 57.376 56.400 0.062 0.000 0.821 150 E CB -0.125 29.610 29.700 0.058 0.000 0.750 150 E HN 0.787 nan 8.360 nan 0.000 0.477 151 N N 0.633 119.370 118.700 0.062 0.000 2.520 151 N HA -0.131 4.611 4.740 0.004 0.000 0.185 151 N C 1.640 177.192 175.510 0.070 0.000 1.068 151 N CA 0.514 53.605 53.050 0.067 0.000 0.911 151 N CB -0.219 38.311 38.487 0.071 0.000 0.961 151 N HN 0.245 nan 8.380 nan 0.000 0.446 152 L N 0.127 121.385 121.223 0.057 0.000 2.607 152 L HA 0.146 4.488 4.340 0.004 0.000 0.228 152 L C 2.119 179.014 176.870 0.041 0.000 1.123 152 L CA -0.026 54.842 54.840 0.045 0.000 0.890 152 L CB -0.094 41.979 42.059 0.022 0.000 1.103 152 L HN -0.030 nan 8.230 nan 0.000 0.468 153 E N 1.183 121.411 120.200 0.048 0.000 2.095 153 E HA -0.256 4.096 4.350 0.004 0.000 0.212 153 E C -0.430 176.196 176.600 0.043 0.000 1.044 153 E CA 2.074 58.502 56.400 0.046 0.000 0.857 153 E CB -1.309 28.424 29.700 0.055 0.000 0.764 153 E HN 0.371 nan 8.360 nan 0.000 0.462 154 P HA -0.151 nan 4.420 nan 0.000 0.217 154 P C 1.731 179.032 177.300 0.000 0.000 1.148 154 P CA 0.920 64.087 63.100 0.111 0.000 0.828 154 P CB -0.145 31.670 31.700 0.191 0.000 0.783 155 L N -1.500 119.734 121.223 0.019 0.000 2.056 155 L HA -0.117 4.225 4.340 0.004 0.000 0.207 155 L C 2.068 178.919 176.870 -0.033 0.000 1.078 155 L CA 1.762 56.597 54.840 -0.009 0.000 0.749 155 L CB -1.203 40.865 42.059 0.016 0.000 0.901 155 L HN -0.173 nan 8.230 nan 0.000 0.433 156 L N -1.431 119.798 121.223 0.009 0.000 2.093 156 L HA -0.142 4.201 4.340 0.004 0.000 0.208 156 L C 2.383 179.262 176.870 0.014 0.000 1.085 156 L CA 1.204 56.109 54.840 0.109 0.000 0.755 156 L CB -0.766 41.379 42.059 0.144 0.000 0.904 156 L HN 0.070 nan 8.230 nan 0.000 0.435 157 V N -0.519 119.318 119.914 -0.128 0.000 2.427 157 V HA -0.258 3.864 4.120 0.004 0.000 0.248 157 V C 2.684 178.463 176.094 -0.526 0.000 1.051 157 V CA 1.445 63.584 62.300 -0.268 0.000 1.048 157 V CB -1.143 30.586 31.823 -0.158 0.000 0.666 157 V HN 0.476 nan 8.190 nan 0.000 0.456 158 A N 0.384 122.769 122.820 -0.726 0.000 1.873 158 A HA -0.221 4.102 4.320 0.004 0.000 0.218 158 A C 2.437 179.827 177.584 -0.322 0.000 1.193 158 A CA 2.548 54.094 52.037 -0.818 0.000 0.629 158 A CB -0.919 17.791 19.000 -0.483 0.000 0.826 158 A HN 0.583 nan 8.150 nan 0.000 0.447 159 A N -0.907 121.828 122.820 -0.141 0.000 1.898 159 A HA -0.120 4.202 4.320 0.004 0.000 0.216 159 A C 2.281 179.856 177.584 -0.014 0.000 1.181 159 A CA 1.612 53.652 52.037 0.006 0.000 0.620 159 A CB -0.500 18.578 19.000 0.129 0.000 0.819 159 A HN 0.539 nan 8.150 nan 0.000 0.442 160 R N -0.497 119.866 120.500 -0.228 0.000 2.073 160 R HA -0.146 4.197 4.340 0.004 0.000 0.234 160 R C 1.852 177.984 176.300 -0.281 0.000 1.134 160 R CA 1.654 57.392 56.100 -0.605 0.000 0.952 160 R CB -0.182 29.520 30.300 -0.996 0.000 0.850 160 R HN 0.431 nan 8.270 nan 0.000 0.433 161 E N -0.517 119.550 120.200 -0.220 0.000 2.107 161 E HA -0.079 4.274 4.350 0.004 0.000 0.191 161 E C 1.881 178.446 176.600 -0.058 0.000 0.982 161 E CA 1.168 57.502 56.400 -0.110 0.000 0.809 161 E CB -0.419 29.252 29.700 -0.049 0.000 0.756 161 E HN 0.568 nan 8.360 nan 0.000 0.459 162 G N 0.496 109.258 108.800 -0.064 0.000 2.442 162 G HA2 -0.264 3.699 3.960 0.004 0.000 0.219 162 G HA3 -0.264 3.699 3.960 0.004 0.000 0.219 162 G C 1.686 176.579 174.900 -0.012 0.000 1.141 162 G CA 1.490 46.580 45.100 -0.017 0.000 0.763 162 G HN 0.254 nan 8.290 nan 0.000 0.554 163 T N 0.432 114.973 114.554 -0.021 0.000 2.937 163 T HA 0.031 4.383 4.350 0.004 0.000 0.260 163 T C 2.260 176.961 174.700 0.003 0.000 1.051 163 T CA 0.968 63.070 62.100 0.004 0.000 1.141 163 T CB -0.020 68.869 68.868 0.034 0.000 0.879 163 T HN 0.146 nan 8.240 nan 0.000 0.459 164 E N 1.274 121.461 120.200 -0.021 0.000 2.085 164 E HA -0.091 4.261 4.350 0.004 0.000 0.194 164 E C 2.450 179.018 176.600 -0.054 0.000 0.994 164 E CA 1.242 57.619 56.400 -0.039 0.000 0.801 164 E CB -0.768 28.898 29.700 -0.056 0.000 0.743 164 E HN 0.400 nan 8.360 nan 0.000 0.453 165 T N 0.429 114.961 114.554 -0.037 0.000 2.720 165 T HA -0.128 4.224 4.350 0.004 0.000 0.268 165 T C 1.834 176.510 174.700 -0.039 0.000 1.037 165 T CA 1.445 63.525 62.100 -0.033 0.000 1.144 165 T CB -0.562 68.300 68.868 -0.009 0.000 0.864 165 T HN 0.389 nan 8.240 nan 0.000 0.444 166 G N 1.353 110.137 108.800 -0.027 0.000 2.446 166 G HA2 -0.176 3.787 3.960 0.004 0.000 0.217 166 G HA3 -0.176 3.787 3.960 0.004 0.000 0.217 166 G C 1.518 176.386 174.900 -0.054 0.000 1.168 166 G CA 0.665 45.747 45.100 -0.030 0.000 0.771 166 G HN 0.501 nan 8.290 nan 0.000 0.551 167 I N 0.229 120.767 120.570 -0.054 0.000 2.286 167 I HA -0.137 4.035 4.170 0.004 0.000 0.248 167 I C 2.822 178.858 176.117 -0.135 0.000 1.115 167 I CA 1.180 62.429 61.300 -0.085 0.000 1.392 167 I CB -0.107 37.842 38.000 -0.084 0.000 1.065 167 I HN 0.111 nan 8.210 nan 0.000 0.418 168 K N 0.193 120.511 120.400 -0.136 0.000 2.057 168 K HA -0.079 4.243 4.320 0.004 0.000 0.206 168 K C 2.227 178.766 176.600 -0.101 0.000 1.050 168 K CA 1.478 57.679 56.287 -0.143 0.000 0.935 168 K CB -0.081 32.347 32.500 -0.121 0.000 0.715 168 K HN 0.145 nan 8.250 nan 0.000 0.439 169 S N 0.932 116.583 115.700 -0.082 0.000 2.453 169 S HA -0.030 4.442 4.470 0.004 0.000 0.231 169 S C 0.506 175.051 174.600 -0.092 0.000 1.005 169 S CA -0.017 58.140 58.200 -0.072 0.000 0.949 169 S CB -0.075 63.091 63.200 -0.056 0.000 0.774 169 S HN 0.156 nan 8.310 nan 0.000 0.510 170 L N 1.869 123.024 121.223 -0.112 0.000 2.499 170 L HA 0.479 4.822 4.340 0.004 0.000 0.273 170 L C 0.318 177.106 176.870 -0.137 0.000 1.195 170 L CA 0.799 55.546 54.840 -0.156 0.000 0.882 170 L CB -0.005 41.949 42.059 -0.174 0.000 1.133 170 L HN 0.127 nan 8.230 nan 0.000 0.483 171 G N 3.222 111.929 108.800 -0.154 0.000 2.547 171 G HA2 0.432 4.394 3.960 0.004 0.000 0.291 171 G HA3 0.432 4.394 3.960 0.004 0.000 0.291 171 G C -1.536 173.293 174.900 -0.118 0.000 1.471 171 G CA -0.652 44.380 45.100 -0.113 0.000 0.798 171 G HN 0.506 nan 8.290 nan 0.000 0.504 172 V N 1.802 121.663 119.914 -0.089 0.000 2.694 172 V HA 0.168 4.290 4.120 0.004 0.000 0.306 172 V C 1.005 177.061 176.094 -0.063 0.000 1.054 172 V CA 1.263 63.518 62.300 -0.074 0.000 1.161 172 V CB 0.901 32.688 31.823 -0.060 0.000 0.916 172 V HN 0.958 nan 8.190 nan 0.000 0.490 173 D N 0.914 121.281 120.400 -0.056 0.000 2.978 173 D HA -0.165 4.477 4.640 0.004 0.000 0.205 173 D C 0.291 176.561 176.300 -0.050 0.000 1.093 173 D CA 0.925 54.899 54.000 -0.044 0.000 1.006 173 D CB -0.978 39.801 40.800 -0.033 0.000 1.116 173 D HN 0.425 nan 8.370 nan 0.000 0.419 174 V N 0.703 120.575 119.914 -0.069 0.000 2.673 174 V HA 0.291 4.413 4.120 0.004 0.000 0.303 174 V C 1.477 177.530 176.094 -0.067 0.000 1.046 174 V CA 0.934 63.192 62.300 -0.070 0.000 1.126 174 V CB 0.830 32.599 31.823 -0.090 0.000 0.934 174 V HN 0.377 nan 8.190 nan 0.000 0.487 175 R N 3.950 124.420 120.500 -0.051 0.000 2.389 175 R HA 0.426 4.769 4.340 0.004 0.000 0.295 175 R C 1.087 177.356 176.300 -0.051 0.000 1.075 175 R CA 0.191 56.265 56.100 -0.043 0.000 1.005 175 R CB 0.156 30.438 30.300 -0.030 0.000 0.987 175 R HN 1.077 nan 8.270 nan 0.000 0.452 176 V N -0.058 119.825 119.914 -0.053 0.000 2.515 176 V HA -0.214 3.909 4.120 0.004 0.000 0.250 176 V C 2.514 178.585 176.094 -0.039 0.000 1.058 176 V CA 1.704 63.969 62.300 -0.058 0.000 1.064 176 V CB -1.394 30.393 31.823 -0.059 0.000 0.675 176 V HN 1.122 nan 8.190 nan 0.000 0.461 177 C N -0.098 119.184 119.300 -0.031 0.000 2.419 177 C HA -0.073 4.389 4.460 0.004 0.000 0.283 177 C C 2.179 177.162 174.990 -0.013 0.000 1.373 177 C CA 0.695 59.703 59.018 -0.018 0.000 1.781 177 C CB -1.538 26.193 27.740 -0.015 0.000 1.886 177 C HN 0.576 nan 8.230 nan 0.000 0.520 178 D N 1.435 121.822 120.400 -0.021 0.000 2.194 178 D HA 0.057 4.699 4.640 0.004 0.000 0.204 178 D C 2.133 178.419 176.300 -0.022 0.000 0.964 178 D CA 1.001 54.989 54.000 -0.020 0.000 0.846 178 D CB -0.247 40.538 40.800 -0.025 0.000 0.962 178 D HN 0.569 nan 8.370 nan 0.000 0.490 179 I N 1.132 121.683 120.570 -0.032 0.000 2.179 179 I HA -0.161 4.012 4.170 0.004 0.000 0.242 179 I C 2.619 178.730 176.117 -0.009 0.000 1.088 179 I CA 1.350 62.631 61.300 -0.032 0.000 1.357 179 I CB -0.597 37.372 38.000 -0.052 0.000 1.051 179 I HN -0.004 nan 8.210 nan 0.000 0.409 180 G N 0.812 109.613 108.800 0.003 0.000 2.446 180 G HA2 -0.302 3.661 3.960 0.004 0.000 0.217 180 G HA3 -0.302 3.661 3.960 0.004 0.000 0.217 180 G C 1.781 176.696 174.900 0.024 0.000 1.168 180 G CA 0.883 45.998 45.100 0.025 0.000 0.771 180 G HN 0.297 nan 8.290 nan 0.000 0.551 181 R N 0.474 120.983 120.500 0.014 0.000 2.091 181 R HA -0.127 4.216 4.340 0.004 0.000 0.238 181 R C 2.060 178.369 176.300 0.015 0.000 1.136 181 R CA 2.018 58.127 56.100 0.014 0.000 0.959 181 R CB -0.352 29.952 30.300 0.006 0.000 0.856 181 R HN 0.251 nan 8.270 nan 0.000 0.437 182 D N 0.426 120.831 120.400 0.007 0.000 2.117 182 D HA -0.144 4.499 4.640 0.004 0.000 0.197 182 D C 1.971 178.282 176.300 0.018 0.000 0.987 182 D CA 1.301 55.305 54.000 0.007 0.000 0.829 182 D CB -0.214 40.583 40.800 -0.005 0.000 0.961 182 D HN 0.344 nan 8.370 nan 0.000 0.460 183 I N 0.894 121.477 120.570 0.021 0.000 2.179 183 I HA -0.285 3.888 4.170 0.004 0.000 0.242 183 I C 2.195 178.341 176.117 0.048 0.000 1.088 183 I CA 0.979 62.298 61.300 0.032 0.000 1.357 183 I CB -0.291 37.730 38.000 0.034 0.000 1.051 183 I HN -0.035 nan 8.210 nan 0.000 0.409 184 N N 1.156 119.885 118.700 0.048 0.000 2.104 184 N HA -0.285 4.457 4.740 0.004 0.000 0.190 184 N C 1.775 177.321 175.510 0.060 0.000 1.024 184 N CA 1.814 54.897 53.050 0.055 0.000 0.853 184 N CB -0.144 38.371 38.487 0.048 0.000 1.008 184 N HN 0.346 nan 8.380 nan 0.000 0.424 185 E N -0.740 119.489 120.200 0.048 0.000 2.077 185 E HA -0.129 4.223 4.350 0.004 0.000 0.193 185 E C 1.751 178.388 176.600 0.062 0.000 0.989 185 E CA 1.274 57.699 56.400 0.043 0.000 0.800 185 E CB 0.079 29.796 29.700 0.027 0.000 0.746 185 E HN 0.229 nan 8.360 nan 0.000 0.452 186 V N 1.020 120.983 119.914 0.080 0.000 2.283 186 V HA -0.248 3.875 4.120 0.004 0.000 0.243 186 V C 2.356 178.594 176.094 0.240 0.000 1.039 186 V CA 1.609 63.992 62.300 0.138 0.000 1.016 186 V CB -0.398 31.497 31.823 0.120 0.000 0.650 186 V HN 0.322 nan 8.190 nan 0.000 0.449 187 I N 0.293 120.964 120.570 0.170 0.000 2.179 187 I HA -0.221 3.951 4.170 0.004 0.000 0.242 187 I C 2.367 178.623 176.117 0.231 0.000 1.088 187 I CA 1.685 63.089 61.300 0.174 0.000 1.357 187 I CB -0.411 37.640 38.000 0.086 0.000 1.051 187 I HN 0.234 nan 8.210 nan 0.000 0.409 188 S N 0.291 116.081 115.700 0.151 0.000 2.595 188 S HA -0.084 4.388 4.470 0.004 0.000 0.235 188 S C 1.848 176.512 174.600 0.107 0.000 0.974 188 S CA 1.132 59.404 58.200 0.119 0.000 0.942 188 S CB -0.310 62.936 63.200 0.076 0.000 0.766 188 S HN 0.599 nan 8.310 nan 0.000 0.536 189 S N -0.291 115.479 115.700 0.116 0.000 2.575 189 S HA 0.211 4.683 4.470 0.004 0.000 0.215 189 S C 0.128 174.652 174.600 -0.127 0.000 0.966 189 S CA -0.465 57.715 58.200 -0.034 0.000 0.911 189 S CB -0.178 62.947 63.200 -0.125 0.000 0.780 189 S HN 0.393 nan 8.310 nan 0.000 0.514 190 Y N 2.184 122.501 120.300 0.029 0.000 2.534 190 Y HA 0.633 5.185 4.550 0.004 0.000 0.329 190 Y C 0.419 176.348 175.900 0.048 0.000 1.154 190 Y CA -0.934 57.186 58.100 0.035 0.000 1.192 190 Y CB 1.291 39.773 38.460 0.036 0.000 1.275 190 Y HN 0.389 nan 8.280 nan 0.000 0.491 191 E N -0.537 119.795 120.200 0.220 0.000 2.407 191 E HA 0.657 5.010 4.350 0.004 0.000 0.279 191 E C -2.204 174.497 176.600 0.169 0.000 1.012 191 E CA -1.141 55.362 56.400 0.170 0.000 0.800 191 E CB 2.403 32.166 29.700 0.104 0.000 1.276 191 E HN 0.355 nan 8.360 nan 0.000 0.452 192 V N 0.482 120.509 119.914 0.188 0.000 2.841 192 V HA 0.360 4.483 4.120 0.004 0.000 0.310 192 V C -1.266 174.968 176.094 0.235 0.000 1.090 192 V CA -0.596 61.815 62.300 0.185 0.000 0.930 192 V CB 1.834 33.756 31.823 0.165 0.000 1.014 192 V HN 0.800 nan 8.190 nan 0.000 0.425 193 E N 6.110 126.417 120.200 0.180 0.000 2.130 193 E HA 0.405 4.758 4.350 0.004 0.000 0.284 193 E C -1.416 175.326 176.600 0.237 0.000 1.018 193 E CA -0.190 56.322 56.400 0.186 0.000 0.817 193 E CB 0.876 30.637 29.700 0.103 0.000 1.078 193 E HN 0.649 nan 8.360 nan 0.000 0.396 194 I N 2.652 123.456 120.570 0.391 0.000 2.478 194 I HA 0.273 4.446 4.170 0.004 0.000 0.287 194 I C 0.691 177.008 176.117 0.332 0.000 1.042 194 I CA -0.659 60.814 61.300 0.287 0.000 1.067 194 I CB 2.024 40.096 38.000 0.119 0.000 1.233 194 I HN 0.742 nan 8.210 nan 0.000 0.431 195 G N 4.233 113.144 108.800 0.184 0.000 2.338 195 G HA2 -0.097 3.865 3.960 0.004 0.000 0.296 195 G HA3 -0.097 3.865 3.960 0.004 0.000 0.296 195 G C 0.914 175.901 174.900 0.144 0.000 1.040 195 G CA 0.510 45.702 45.100 0.153 0.000 1.004 195 G HN 1.593 nan 8.290 nan 0.000 0.509 196 G N -1.544 107.323 108.800 0.112 0.000 2.249 196 G HA2 -0.255 3.707 3.960 0.004 0.000 0.273 196 G HA3 -0.255 3.707 3.960 0.004 0.000 0.273 196 G C 0.328 175.248 174.900 0.032 0.000 1.036 196 G CA 1.233 46.372 45.100 0.065 0.000 0.824 196 G HN 1.108 nan 8.290 nan 0.000 0.504 197 R N -1.292 119.233 120.500 0.043 0.000 2.771 197 R HA 0.583 4.925 4.340 0.004 0.000 0.274 197 R C -0.137 176.015 176.300 -0.247 0.000 0.987 197 R CA -1.186 54.818 56.100 -0.161 0.000 0.908 197 R CB 0.906 31.014 30.300 -0.319 0.000 1.213 197 R HN 0.139 nan 8.270 nan 0.000 0.468 198 M N 1.843 121.236 119.600 -0.344 0.000 2.144 198 M HA 0.238 4.721 4.480 0.004 0.000 0.356 198 M C -1.074 174.975 176.300 -0.418 0.000 1.217 198 M CA -0.287 54.873 55.300 -0.232 0.000 1.087 198 M CB 0.329 32.855 32.600 -0.122 0.000 1.609 198 M HN 0.446 nan 8.290 nan 0.000 0.467 199 W N 5.004 126.319 121.300 0.025 0.000 2.417 199 W HA 0.476 5.139 4.660 0.005 0.000 0.315 199 W C -2.126 174.413 176.519 0.034 0.000 1.045 199 W CA -1.666 55.694 57.345 0.025 0.000 1.221 199 W CB 0.718 30.191 29.460 0.022 0.000 1.309 199 W HN 0.423 nan 8.180 nan 0.000 0.453 200 P HA 0.082 nan 4.420 nan 0.000 0.268 200 P C -0.344 177.063 177.300 0.179 0.000 1.205 200 P CA 0.324 63.517 63.100 0.155 0.000 0.771 200 P CB 0.800 32.566 31.700 0.111 0.000 0.858 201 I N 3.353 124.015 120.570 0.155 0.000 2.412 201 I HA 0.506 4.678 4.170 0.004 0.000 0.296 201 I C 0.838 177.025 176.117 0.116 0.000 0.987 201 I CA -0.614 60.769 61.300 0.138 0.000 1.180 201 I CB 1.369 39.461 38.000 0.153 0.000 1.340 201 I HN 0.350 nan 8.210 nan 0.000 0.455 202 R N 5.010 125.565 120.500 0.092 0.000 2.836 202 R HA 0.706 5.049 4.340 0.004 0.000 0.269 202 R C -3.203 173.139 176.300 0.071 0.000 1.010 202 R CA -2.010 54.137 56.100 0.079 0.000 0.930 202 R CB 1.523 31.863 30.300 0.066 0.000 1.218 202 R HN 0.111 nan 8.270 nan 0.000 0.473 203 P HA 0.210 nan 4.420 nan 0.000 0.274 203 P C -0.435 176.900 177.300 0.059 0.000 1.237 203 P CA -0.442 62.706 63.100 0.079 0.000 0.793 203 P CB 0.549 32.297 31.700 0.080 0.000 0.977 204 I N 1.590 122.199 120.570 0.065 0.000 2.347 204 I HA -0.020 4.152 4.170 0.004 0.000 0.294 204 I C 1.561 177.664 176.117 -0.023 0.000 1.090 204 I CA 0.321 61.613 61.300 -0.012 0.000 1.314 204 I CB 0.296 38.237 38.000 -0.099 0.000 1.423 204 I HN 0.399 nan 8.210 nan 0.000 0.503 205 S N 3.151 118.842 115.700 -0.015 0.000 2.453 205 S HA -0.149 4.323 4.470 0.004 0.000 0.231 205 S C 1.088 175.675 174.600 -0.022 0.000 1.005 205 S CA 0.804 59.013 58.200 0.015 0.000 0.949 205 S CB -0.213 63.006 63.200 0.032 0.000 0.774 205 S HN 0.770 nan 8.310 nan 0.000 0.510 206 D N 0.791 121.117 120.400 -0.123 0.000 2.358 206 D HA 0.228 4.871 4.640 0.004 0.000 0.224 206 D C 0.017 175.996 176.300 -0.535 0.000 1.123 206 D CA -0.220 53.650 54.000 -0.217 0.000 0.833 206 D CB -0.291 40.439 40.800 -0.118 0.000 0.946 206 D HN 0.390 nan 8.370 nan 0.000 0.505 207 L N 0.864 121.757 121.223 -0.550 0.000 2.349 207 L HA 0.443 4.785 4.340 0.004 0.000 0.278 207 L C -0.746 175.907 176.870 -0.362 0.000 0.996 207 L CA -0.799 53.702 54.840 -0.565 0.000 0.825 207 L CB 1.461 43.134 42.059 -0.642 0.000 1.243 207 L HN -0.029 nan 8.230 nan 0.000 0.412 208 H N 0.787 119.905 119.070 0.080 0.000 2.621 208 H HA 0.548 5.106 4.556 0.004 0.000 0.360 208 H C 0.417 175.870 175.328 0.209 0.000 1.163 208 H CA -0.674 55.451 56.048 0.128 0.000 1.194 208 H CB 1.616 31.428 29.762 0.083 0.000 1.649 208 H HN 0.669 nan 8.280 nan 0.000 0.532 209 G N -0.186 108.801 108.800 0.311 0.000 2.667 209 G HA2 0.372 4.335 3.960 0.004 0.000 0.250 209 G HA3 0.372 4.335 3.960 0.004 0.000 0.250 209 G C -0.847 174.215 174.900 0.270 0.000 1.212 209 G CA -0.267 44.983 45.100 0.249 0.000 0.874 209 G HN 0.906 nan 8.290 nan 0.000 0.561 210 H N -2.513 116.614 119.070 0.096 0.000 3.012 210 H HA 0.633 5.192 4.556 0.005 0.000 0.367 210 H C -0.049 175.350 175.328 0.119 0.000 1.211 210 H CA -0.581 55.488 56.048 0.036 0.000 1.139 210 H CB 0.932 30.616 29.762 -0.130 0.000 1.838 210 H HN 0.633 nan 8.280 nan 0.000 0.550 211 S N 1.395 117.167 115.700 0.119 0.000 2.593 211 S HA 0.441 4.914 4.470 0.004 0.000 0.269 211 S C -0.021 174.562 174.600 -0.027 0.000 1.334 211 S CA -0.584 57.530 58.200 -0.144 0.000 1.015 211 S CB 0.243 63.295 63.200 -0.247 0.000 0.912 211 S HN 0.547 nan 8.310 nan 0.000 0.541 212 I N 1.756 122.288 120.570 -0.063 0.000 2.545 212 I HA 0.454 4.626 4.170 0.004 0.000 0.292 212 I C 0.239 176.385 176.117 0.048 0.000 1.040 212 I CA -0.600 60.727 61.300 0.046 0.000 1.068 212 I CB 2.339 40.352 38.000 0.023 0.000 1.251 212 I HN 0.932 nan 8.210 nan 0.000 0.424 213 S N 3.838 119.573 115.700 0.058 0.000 2.823 213 S HA 0.407 4.879 4.470 0.004 0.000 0.316 213 S C -0.539 174.069 174.600 0.014 0.000 1.116 213 S CA -0.809 57.431 58.200 0.067 0.000 0.911 213 S CB 1.453 64.701 63.200 0.080 0.000 1.276 213 S HN 0.664 nan 8.310 nan 0.000 0.565 214 Q N -0.085 119.725 119.800 0.017 0.000 2.271 214 Q HA 0.230 4.572 4.340 0.004 0.000 0.273 214 Q C -0.888 175.122 176.000 0.018 0.000 1.051 214 Q CA -0.002 55.748 55.803 -0.088 0.000 0.901 214 Q CB -0.411 28.297 28.738 -0.050 0.000 1.174 214 Q HN 0.658 nan 8.270 nan 0.000 0.385 215 F N -0.219 119.704 119.950 -0.045 0.000 3.021 215 F HA -0.319 4.210 4.527 0.004 0.000 0.294 215 F C 0.460 176.243 175.800 -0.028 0.000 0.761 215 F CA 1.656 59.610 58.000 -0.075 0.000 1.102 215 F CB -1.852 37.100 39.000 -0.080 0.000 1.380 215 F HN 0.635 nan 8.300 nan 0.000 0.387 216 R N 0.255 120.828 120.500 0.122 0.000 2.468 216 R HA 0.728 5.071 4.340 0.004 0.000 0.302 216 R C 0.481 176.841 176.300 0.100 0.000 1.041 216 R CA 0.025 56.194 56.100 0.116 0.000 0.899 216 R CB 0.494 30.869 30.300 0.125 0.000 1.167 216 R HN 0.132 nan 8.270 nan 0.000 0.483 217 I N 0.079 120.700 120.570 0.086 0.000 2.439 217 I HA 0.035 4.208 4.170 0.004 0.000 0.251 217 I C 0.743 176.929 176.117 0.115 0.000 1.139 217 I CA 1.108 62.454 61.300 0.076 0.000 1.438 217 I CB -0.221 37.751 38.000 -0.047 0.000 1.085 217 I HN 0.806 nan 8.210 nan 0.000 0.427 218 H N -0.635 118.423 119.070 -0.020 0.000 2.594 218 H HA 0.422 4.980 4.556 0.004 0.000 0.304 218 H C 1.366 176.741 175.328 0.079 0.000 1.068 218 H CA 0.160 56.209 56.048 0.001 0.000 1.308 218 H CB 1.130 30.860 29.762 -0.053 0.000 1.409 218 H HN 0.175 nan 8.280 nan 0.000 0.460 219 G N 2.929 111.810 108.800 0.135 0.000 2.524 219 G HA2 -0.029 3.933 3.960 0.004 0.000 0.215 219 G HA3 -0.029 3.933 3.960 0.004 0.000 0.215 219 G C 0.580 175.574 174.900 0.156 0.000 1.239 219 G CA 0.523 45.696 45.100 0.123 0.000 0.798 219 G HN 0.723 nan 8.290 nan 0.000 0.557 220 G N -0.389 108.517 108.800 0.178 0.000 2.782 220 G HA2 0.546 4.508 3.960 0.004 0.000 0.289 220 G HA3 0.546 4.508 3.960 0.004 0.000 0.289 220 G C -1.069 173.896 174.900 0.108 0.000 1.463 220 G CA -0.574 44.611 45.100 0.143 0.000 1.019 220 G HN 0.264 nan 8.290 nan 0.000 0.536 221 I N 1.610 122.242 120.570 0.103 0.000 2.353 221 I HA 0.281 4.453 4.170 0.004 0.000 0.293 221 I C 0.411 176.583 176.117 0.092 0.000 0.992 221 I CA -0.334 61.033 61.300 0.113 0.000 1.268 221 I CB 1.929 40.045 38.000 0.195 0.000 1.387 221 I HN 0.260 nan 8.210 nan 0.000 0.478 222 S N 6.698 122.414 115.700 0.027 0.000 2.480 222 S HA 0.559 5.031 4.470 0.004 0.000 0.286 222 S C -0.217 174.368 174.600 -0.025 0.000 1.180 222 S CA -0.445 57.747 58.200 -0.013 0.000 1.075 222 S CB 0.693 63.797 63.200 -0.160 0.000 0.996 222 S HN 0.316 nan 8.310 nan 0.000 0.487 223 I N 6.242 126.841 120.570 0.047 0.000 2.328 223 I HA 0.327 4.499 4.170 0.004 0.000 0.287 223 I C -2.076 174.099 176.117 0.098 0.000 1.012 223 I CA -2.245 59.074 61.300 0.031 0.000 1.195 223 I CB 1.592 39.606 38.000 0.024 0.000 1.350 223 I HN 0.370 nan 8.210 nan 0.000 0.464 224 P HA 0.197 nan 4.420 nan 0.000 0.276 224 P C -0.093 177.289 177.300 0.136 0.000 1.261 224 P CA -0.416 62.786 63.100 0.171 0.000 0.800 224 P CB 1.665 33.409 31.700 0.073 0.000 1.066 225 A N 0.424 123.336 122.820 0.155 0.000 2.431 225 A HA 0.404 4.727 4.320 0.004 0.000 0.239 225 A C 0.722 178.357 177.584 0.084 0.000 1.230 225 A CA 0.198 52.300 52.037 0.109 0.000 0.928 225 A CB -0.346 18.730 19.000 0.127 0.000 1.006 225 A HN 0.454 nan 8.150 nan 0.000 0.520 226 V N -3.595 116.369 119.914 0.083 0.000 3.156 226 V HA 0.544 4.666 4.120 0.004 0.000 0.310 226 V C -0.573 175.549 176.094 0.047 0.000 1.234 226 V CA -1.366 60.970 62.300 0.060 0.000 1.065 226 V CB 1.416 33.275 31.823 0.060 0.000 1.088 226 V HN 0.069 nan 8.190 nan 0.000 0.451 227 N N 2.823 121.543 118.700 0.034 0.000 2.448 227 N HA 0.148 4.890 4.740 0.004 0.000 0.250 227 N C 0.472 175.995 175.510 0.023 0.000 1.136 227 N CA 0.150 53.214 53.050 0.022 0.000 0.953 227 N CB 0.104 38.600 38.487 0.015 0.000 1.251 227 N HN 0.873 nan 8.380 nan 0.000 0.502 228 N N 2.643 121.355 118.700 0.020 0.000 2.383 228 N HA -0.072 4.671 4.740 0.004 0.000 0.192 228 N C 0.801 176.313 175.510 0.004 0.000 1.141 228 N CA 0.692 53.752 53.050 0.017 0.000 0.851 228 N CB -0.404 38.091 38.487 0.014 0.000 0.976 228 N HN 0.529 nan 8.380 nan 0.000 0.465 229 R N -0.391 120.109 120.500 0.000 0.000 3.875 229 R HA -0.201 4.142 4.340 0.004 0.000 0.321 229 R C -0.166 176.128 176.300 -0.010 0.000 1.196 229 R CA 1.403 57.501 56.100 -0.003 0.000 0.868 229 R CB -3.190 27.111 30.300 0.001 0.000 1.333 229 R HN 0.665 nan 8.270 nan 0.000 0.522 230 D N -0.074 120.315 120.400 -0.018 0.000 2.359 230 D HA 0.351 4.993 4.640 0.004 0.000 0.230 230 D C 1.391 177.676 176.300 -0.024 0.000 1.118 230 D CA 0.556 54.540 54.000 -0.026 0.000 0.844 230 D CB 1.377 42.148 40.800 -0.048 0.000 1.059 230 D HN 0.481 nan 8.370 nan 0.000 0.493 231 T N 0.122 114.666 114.554 -0.018 0.000 3.188 231 T HA 0.082 4.434 4.350 0.004 0.000 0.250 231 T C 0.608 175.297 174.700 -0.017 0.000 1.077 231 T CA -0.402 61.688 62.100 -0.017 0.000 0.967 231 T CB -0.517 68.344 68.868 -0.013 0.000 1.006 231 T HN 0.246 nan 8.240 nan 0.000 0.552 232 T N 4.196 118.740 114.554 -0.016 0.000 2.866 232 T HA 0.085 4.437 4.350 0.004 0.000 0.293 232 T C 0.458 175.148 174.700 -0.016 0.000 1.005 232 T CA 0.159 62.254 62.100 -0.009 0.000 1.162 232 T CB 0.184 69.050 68.868 -0.003 0.000 0.968 232 T HN 0.468 nan 8.240 nan 0.000 0.530 233 R N 2.522 123.015 120.500 -0.011 0.000 2.457 233 R HA 0.387 4.730 4.340 0.004 0.000 0.284 233 R C 0.223 176.512 176.300 -0.020 0.000 1.024 233 R CA -1.019 55.067 56.100 -0.023 0.000 1.025 233 R CB 0.829 31.117 30.300 -0.019 0.000 1.063 233 R HN 0.470 nan 8.270 nan 0.000 0.493 234 I N 2.538 123.072 120.570 -0.060 0.000 2.598 234 I HA -0.034 4.138 4.170 0.004 0.000 0.284 234 I C 0.746 176.859 176.117 -0.006 0.000 1.140 234 I CA 0.440 61.688 61.300 -0.087 0.000 1.420 234 I CB 0.489 38.348 38.000 -0.235 0.000 1.387 234 I HN 0.385 nan 8.210 nan 0.000 0.553 235 K N 4.035 124.501 120.400 0.110 0.000 2.095 235 K HA 0.669 4.991 4.320 0.004 0.000 0.252 235 K C 0.375 177.031 176.600 0.094 0.000 0.977 235 K CA -0.636 55.704 56.287 0.088 0.000 0.900 235 K CB 1.906 34.458 32.500 0.086 0.000 1.060 235 K HN 0.907 nan 8.250 nan 0.000 0.449 236 G N -0.323 108.479 108.800 0.002 0.000 2.531 236 G HA2 0.386 4.348 3.960 0.004 0.000 0.313 236 G HA3 0.386 4.348 3.960 0.004 0.000 0.313 236 G C -0.832 173.994 174.900 -0.122 0.000 1.238 236 G CA -0.550 44.507 45.100 -0.072 0.000 0.994 236 G HN 0.814 nan 8.290 nan 0.000 0.493 237 D N -0.968 119.281 120.400 -0.251 0.000 2.697 237 D HA -0.138 4.504 4.640 0.004 0.000 0.238 237 D C -0.031 176.121 176.300 -0.248 0.000 1.152 237 D CA 1.440 55.287 54.000 -0.255 0.000 0.666 237 D CB -1.302 39.468 40.800 -0.050 0.000 1.037 237 D HN 0.284 nan 8.370 nan 0.000 0.423 238 S N -0.703 114.723 115.700 -0.456 0.000 2.564 238 S HA 0.657 5.129 4.470 0.004 0.000 0.274 238 S C -0.415 173.888 174.600 -0.496 0.000 1.124 238 S CA -0.771 57.212 58.200 -0.361 0.000 0.869 238 S CB 1.646 64.645 63.200 -0.335 0.000 1.105 238 S HN 0.135 nan 8.310 nan 0.000 0.472 239 F N 1.710 121.518 119.950 -0.236 0.000 2.404 239 F HA 0.560 5.090 4.527 0.004 0.000 0.339 239 F C -0.511 175.018 175.800 -0.451 0.000 1.105 239 F CA -0.287 57.636 58.000 -0.127 0.000 1.087 239 F CB 0.882 39.876 39.000 -0.011 0.000 1.143 239 F HN 0.468 nan 8.300 nan 0.000 0.491 240 Y N 1.280 121.672 120.300 0.152 0.000 2.373 240 Y HA 0.568 5.120 4.550 0.004 0.000 0.336 240 Y C -0.131 175.747 175.900 -0.037 0.000 0.979 240 Y CA -1.355 56.751 58.100 0.010 0.000 1.080 240 Y CB 1.796 40.242 38.460 -0.024 0.000 1.190 240 Y HN 0.645 nan 8.280 nan 0.000 0.446 241 A N 3.247 126.011 122.820 -0.093 0.000 2.350 241 A HA 0.494 4.817 4.320 0.004 0.000 0.293 241 A C -0.502 177.037 177.584 -0.075 0.000 1.231 241 A CA -0.477 51.461 52.037 -0.165 0.000 0.883 241 A CB -0.104 18.599 19.000 -0.496 0.000 1.133 241 A HN 0.647 nan 8.150 nan 0.000 0.533 242 V N 2.613 122.542 119.914 0.026 0.000 2.394 242 V HA 0.667 4.789 4.120 0.004 0.000 0.282 242 V C -0.349 175.762 176.094 0.028 0.000 1.031 242 V CA -0.271 62.049 62.300 0.034 0.000 0.881 242 V CB 1.116 32.957 31.823 0.030 0.000 0.982 242 V HN 0.917 nan 8.190 nan 0.000 0.451 243 E N 4.133 124.349 120.200 0.026 0.000 2.260 243 E HA 0.630 4.982 4.350 0.004 0.000 0.266 243 E C -0.941 175.627 176.600 -0.054 0.000 0.887 243 E CA -0.496 55.882 56.400 -0.036 0.000 0.777 243 E CB 2.015 31.750 29.700 0.060 0.000 1.205 243 E HN 1.003 nan 8.360 nan 0.000 0.414 244 T N 0.469 114.916 114.554 -0.179 0.000 2.876 244 T HA 0.637 4.989 4.350 0.004 0.000 0.289 244 T C -0.869 173.643 174.700 -0.313 0.000 1.014 244 T CA -0.676 61.358 62.100 -0.110 0.000 0.986 244 T CB 0.604 69.468 68.868 -0.007 0.000 1.021 244 T HN 0.195 nan 8.240 nan 0.000 0.458 245 F N 1.499 121.444 119.950 -0.008 0.000 2.427 245 F HA 0.698 5.228 4.527 0.005 0.000 0.348 245 F C 0.486 176.271 175.800 -0.024 0.000 1.125 245 F CA -0.876 57.104 58.000 -0.033 0.000 0.989 245 F CB 1.754 40.715 39.000 -0.064 0.000 1.165 245 F HN 0.969 nan 8.300 nan 0.000 0.442 246 A N 2.362 125.245 122.820 0.104 0.000 2.292 246 A HA 0.730 5.052 4.320 0.004 0.000 0.319 246 A C -0.247 177.369 177.584 0.054 0.000 1.206 246 A CA -0.481 51.595 52.037 0.065 0.000 0.835 246 A CB 1.178 20.187 19.000 0.015 0.000 1.164 246 A HN 0.643 nan 8.150 nan 0.000 0.505 247 T N 0.068 114.650 114.554 0.047 0.000 2.900 247 T HA 0.485 4.837 4.350 0.004 0.000 0.295 247 T C 1.031 175.745 174.700 0.024 0.000 1.044 247 T CA 0.334 62.445 62.100 0.018 0.000 0.995 247 T CB 1.272 70.141 68.868 0.003 0.000 1.072 247 T HN 0.987 nan 8.240 nan 0.000 0.473 248 T N 0.687 115.233 114.554 -0.013 0.000 3.129 248 T HA 0.355 4.708 4.350 0.004 0.000 0.251 248 T C 1.077 175.769 174.700 -0.013 0.000 1.117 248 T CA 0.212 62.315 62.100 0.005 0.000 1.034 248 T CB -0.140 68.662 68.868 -0.109 0.000 0.968 248 T HN 0.622 nan 8.240 nan 0.000 0.526 249 G N 1.859 110.640 108.800 -0.032 0.000 2.630 249 G HA2 0.383 4.345 3.960 0.004 0.000 0.223 249 G HA3 0.383 4.345 3.960 0.004 0.000 0.223 249 G C 0.766 175.668 174.900 0.004 0.000 1.434 249 G CA -0.377 44.701 45.100 -0.037 0.000 1.057 249 G HN 0.404 nan 8.290 nan 0.000 0.570 250 K N -1.488 118.907 120.400 -0.008 0.000 2.366 250 K HA 0.272 4.595 4.320 0.004 0.000 0.198 250 K C 1.316 177.917 176.600 0.001 0.000 1.044 250 K CA 0.934 57.224 56.287 0.004 0.000 0.973 250 K CB 0.093 32.590 32.500 -0.005 0.000 0.767 250 K HN 1.298 nan 8.250 nan 0.000 0.475 251 G N 1.121 109.914 108.800 -0.012 0.000 2.132 251 G HA2 -0.271 3.691 3.960 0.004 0.000 0.228 251 G HA3 -0.271 3.691 3.960 0.004 0.000 0.228 251 G C -0.049 174.831 174.900 -0.034 0.000 1.000 251 G CA 0.268 45.361 45.100 -0.011 0.000 0.693 251 G HN 0.732 nan 8.290 nan 0.000 0.515 252 S N -1.307 114.362 115.700 -0.053 0.000 2.638 252 S HA 0.894 5.366 4.470 0.004 0.000 0.274 252 S C -0.621 173.921 174.600 -0.097 0.000 1.157 252 S CA -0.348 57.807 58.200 -0.074 0.000 0.826 252 S CB 2.553 65.723 63.200 -0.049 0.000 1.139 252 S HN 1.619 nan 8.310 nan 0.000 0.474 253 I N -1.542 118.959 120.570 -0.115 0.000 3.108 253 I HA 0.914 5.086 4.170 0.004 0.000 0.312 253 I C -1.526 174.532 176.117 -0.098 0.000 1.095 253 I CA -0.729 60.495 61.300 -0.127 0.000 1.000 253 I CB 1.508 39.395 38.000 -0.190 0.000 1.229 253 I HN 0.663 nan 8.210 nan 0.000 0.454 254 D N 0.564 120.909 120.400 -0.091 0.000 2.732 254 D HA 0.449 5.091 4.640 0.004 0.000 0.229 254 D C -1.588 174.670 176.300 -0.070 0.000 1.152 254 D CA -0.466 53.491 54.000 -0.070 0.000 0.854 254 D CB 1.362 42.129 40.800 -0.055 0.000 1.590 254 D HN 0.487 nan 8.370 nan 0.000 0.468 255 D N 1.052 121.416 120.400 -0.059 0.000 2.423 255 D HA 0.277 4.920 4.640 0.004 0.000 0.238 255 D C -0.088 176.190 176.300 -0.037 0.000 1.142 255 D CA 0.375 54.345 54.000 -0.050 0.000 0.884 255 D CB 0.627 41.397 40.800 -0.050 0.000 1.199 255 D HN 0.163 nan 8.370 nan 0.000 0.438 256 R N 1.760 122.245 120.500 -0.025 0.000 2.668 256 R HA 0.394 4.737 4.340 0.004 0.000 0.272 256 R C -2.629 173.678 176.300 0.013 0.000 1.019 256 R CA -1.711 54.384 56.100 -0.008 0.000 0.894 256 R CB 2.071 32.366 30.300 -0.009 0.000 1.228 256 R HN 0.232 nan 8.270 nan 0.000 0.460 257 P HA 0.130 nan 4.420 nan 0.000 0.273 257 P C -2.432 174.920 177.300 0.086 0.000 1.250 257 P CA -1.065 62.062 63.100 0.044 0.000 0.793 257 P CB 0.020 31.744 31.700 0.039 0.000 1.011 258 P HA 0.158 nan 4.420 nan 0.000 0.286 258 P C -0.783 176.553 177.300 0.060 0.000 1.261 258 P CA -0.386 62.765 63.100 0.086 0.000 0.821 258 P CB 0.739 32.494 31.700 0.093 0.000 1.013 259 C N 2.818 122.147 119.300 0.049 0.000 2.514 259 C HA 0.377 4.840 4.460 0.004 0.000 0.392 259 C C 1.649 176.668 174.990 0.048 0.000 1.294 259 C CA 0.607 59.602 59.018 -0.039 0.000 1.957 259 C CB -0.873 26.782 27.740 -0.141 0.000 2.541 259 C HN 0.721 nan 8.230 nan 0.000 0.569 260 S N 2.565 118.266 115.700 0.001 0.000 2.728 260 S HA 0.252 4.725 4.470 0.004 0.000 0.257 260 S C -0.260 174.417 174.600 0.128 0.000 1.060 260 S CA -0.124 58.177 58.200 0.169 0.000 1.126 260 S CB -0.207 63.027 63.200 0.057 0.000 1.099 260 S HN 0.868 nan 8.310 nan 0.000 0.617 261 H N 0.440 119.274 119.070 -0.392 0.000 2.466 261 H HA 0.742 5.300 4.556 0.003 0.000 0.338 261 H C -1.306 173.596 175.328 -0.709 0.000 1.091 261 H CA -0.857 54.977 56.048 -0.357 0.000 1.207 261 H CB 0.730 30.304 29.762 -0.312 0.000 1.466 261 H HN 0.245 nan 8.280 nan 0.000 0.493 262 F N 1.125 120.868 119.950 -0.345 0.000 2.588 262 F HA 0.578 5.105 4.527 0.001 0.000 0.310 262 F C -0.710 174.778 175.800 -0.521 0.000 1.082 262 F CA -0.986 56.730 58.000 -0.473 0.000 0.929 262 F CB 1.826 40.386 39.000 -0.734 0.000 1.254 262 F HN 0.181 nan 8.300 nan 0.000 0.455 263 V N 2.862 122.829 119.914 0.089 0.000 2.709 263 V HA 0.348 4.470 4.120 0.004 0.000 0.308 263 V C -0.760 175.506 176.094 0.287 0.000 1.062 263 V CA -0.962 61.455 62.300 0.195 0.000 0.901 263 V CB 2.150 34.105 31.823 0.219 0.000 1.003 263 V HN 0.628 nan 8.190 nan 0.000 0.425 264 L N 4.082 125.501 121.223 0.326 0.000 2.559 264 L HA 0.231 4.574 4.340 0.004 0.000 0.274 264 L C 0.221 177.184 176.870 0.156 0.000 1.205 264 L CA 0.789 55.770 54.840 0.236 0.000 0.907 264 L CB 0.083 42.201 42.059 0.097 0.000 1.153 264 L HN 0.804 nan 8.230 nan 0.000 0.490 265 N N 2.204 121.007 118.700 0.172 0.000 2.527 265 N HA 0.173 4.916 4.740 0.004 0.000 0.236 265 N C 0.824 176.369 175.510 0.058 0.000 0.999 265 N CA 0.216 53.336 53.050 0.117 0.000 0.935 265 N CB 1.027 39.599 38.487 0.141 0.000 1.132 265 N HN 0.766 nan 8.380 nan 0.000 0.511 266 T N 0.733 115.199 114.554 -0.147 0.000 2.995 266 T HA -0.071 4.281 4.350 0.004 0.000 0.269 266 T C 0.923 175.470 174.700 -0.255 0.000 1.091 266 T CA 0.993 62.936 62.100 -0.262 0.000 1.128 266 T CB -0.402 68.160 68.868 -0.511 0.000 0.891 266 T HN 0.430 nan 8.240 nan 0.000 0.492 267 Y N 0.693 121.031 120.300 0.063 0.000 2.511 267 Y HA 0.430 4.982 4.550 0.003 0.000 0.279 267 Y C 1.195 177.112 175.900 0.029 0.000 1.157 267 Y CA -0.583 57.540 58.100 0.039 0.000 1.300 267 Y CB 0.093 38.572 38.460 0.030 0.000 1.052 267 Y HN -0.007 nan 8.280 nan 0.000 0.529 268 K N 0.989 121.467 120.400 0.130 0.000 2.234 268 K HA 0.251 4.573 4.320 0.004 0.000 0.282 268 K C -0.301 176.308 176.600 0.015 0.000 1.039 268 K CA -0.112 56.215 56.287 0.067 0.000 0.928 268 K CB 1.593 34.120 32.500 0.045 0.000 1.039 268 K HN -0.083 nan 8.250 nan 0.000 0.470 269 S N 3.613 119.316 115.700 0.005 0.000 2.438 269 S HA 0.504 4.976 4.470 0.004 0.000 0.316 269 S C -0.748 173.819 174.600 -0.054 0.000 1.084 269 S CA -0.642 57.544 58.200 -0.025 0.000 1.107 269 S CB 0.473 63.672 63.200 -0.001 0.000 0.981 269 S HN 0.612 nan 8.310 nan 0.000 0.466 270 R N 3.078 123.514 120.500 -0.106 0.000 2.561 270 R HA 0.305 4.648 4.340 0.004 0.000 0.266 270 R C -1.645 174.545 176.300 -0.183 0.000 1.091 270 R CA -0.747 55.282 56.100 -0.119 0.000 0.927 270 R CB 1.029 31.256 30.300 -0.122 0.000 1.240 270 R HN 0.426 nan 8.270 nan 0.000 0.449 271 K N 5.019 125.302 120.400 -0.193 0.000 2.248 271 K HA 0.313 4.636 4.320 0.004 0.000 0.281 271 K C -0.798 175.477 176.600 -0.542 0.000 1.054 271 K CA -0.287 55.793 56.287 -0.345 0.000 0.903 271 K CB 0.663 32.963 32.500 -0.333 0.000 1.077 271 K HN 0.544 nan 8.250 nan 0.000 0.474 272 L N 4.420 125.331 121.223 -0.519 0.000 2.343 272 L HA 0.344 4.687 4.340 0.004 0.000 0.275 272 L C 0.553 177.072 176.870 -0.586 0.000 1.056 272 L CA -0.382 54.209 54.840 -0.415 0.000 0.804 272 L CB 0.700 42.618 42.059 -0.234 0.000 1.203 272 L HN 0.638 nan 8.230 nan 0.000 0.440 273 F N -1.131 118.804 119.950 -0.025 0.000 2.619 273 F HA 0.139 4.668 4.527 0.003 0.000 0.281 273 F C 1.257 177.050 175.800 -0.011 0.000 1.065 273 F CA -0.405 57.586 58.000 -0.015 0.000 1.304 273 F CB 0.175 39.166 39.000 -0.014 0.000 1.059 273 F HN 0.454 nan 8.300 nan 0.000 0.648 274 N N 1.867 120.667 118.700 0.165 0.000 2.468 274 N HA -0.053 4.689 4.740 0.004 0.000 0.265 274 N C 1.238 176.780 175.510 0.052 0.000 1.199 274 N CA 0.384 53.489 53.050 0.092 0.000 0.928 274 N CB 1.311 39.838 38.487 0.067 0.000 1.059 274 N HN 0.135 nan 8.380 nan 0.000 0.467 275 K N 2.421 122.848 120.400 0.045 0.000 2.365 275 K HA -0.023 4.300 4.320 0.004 0.000 0.199 275 K C 0.727 177.339 176.600 0.020 0.000 1.045 275 K CA 1.075 57.379 56.287 0.029 0.000 0.962 275 K CB -0.152 32.364 32.500 0.026 0.000 0.759 275 K HN 0.553 nan 8.250 nan 0.000 0.469 276 D N 0.890 121.301 120.400 0.019 0.000 2.194 276 D HA 0.126 4.768 4.640 0.004 0.000 0.204 276 D C 1.945 178.256 176.300 0.019 0.000 0.964 276 D CA 1.111 55.118 54.000 0.012 0.000 0.846 276 D CB -0.035 40.769 40.800 0.007 0.000 0.962 276 D HN 0.343 nan 8.370 nan 0.000 0.490 277 L N 0.334 121.571 121.223 0.023 0.000 2.109 277 L HA -0.012 4.330 4.340 0.004 0.000 0.207 277 L C 2.480 179.379 176.870 0.048 0.000 1.086 277 L CA 0.493 55.349 54.840 0.028 0.000 0.760 277 L CB -0.272 41.792 42.059 0.007 0.000 0.910 277 L HN -0.031 nan 8.230 nan 0.000 0.437 278 I N 0.951 121.539 120.570 0.031 0.000 2.127 278 I HA -0.334 3.838 4.170 0.004 0.000 0.241 278 I C 2.769 178.930 176.117 0.073 0.000 1.075 278 I CA 1.840 63.166 61.300 0.043 0.000 1.334 278 I CB -0.385 37.622 38.000 0.012 0.000 1.040 278 I HN 0.368 nan 8.210 nan 0.000 0.405 279 K N 0.822 121.249 120.400 0.045 0.000 2.155 279 K HA -0.071 4.251 4.320 0.004 0.000 0.203 279 K C 1.949 178.581 176.600 0.053 0.000 1.052 279 K CA 1.225 57.534 56.287 0.037 0.000 0.948 279 K CB -0.571 31.935 32.500 0.010 0.000 0.728 279 K HN 0.135 nan 8.250 nan 0.000 0.448 280 V N 1.073 121.018 119.914 0.051 0.000 2.270 280 V HA -0.249 3.873 4.120 0.004 0.000 0.245 280 V C 2.311 178.452 176.094 0.080 0.000 1.043 280 V CA 1.787 64.118 62.300 0.051 0.000 1.014 280 V CB -0.730 31.113 31.823 0.033 0.000 0.645 280 V HN 0.327 nan 8.190 nan 0.000 0.447 281 Y N 1.526 121.817 120.300 -0.015 0.000 2.181 281 Y HA -0.273 4.279 4.550 0.004 0.000 0.288 281 Y C 2.567 178.440 175.900 -0.045 0.000 1.146 281 Y CA 2.281 60.365 58.100 -0.027 0.000 1.164 281 Y CB -0.234 38.210 38.460 -0.027 0.000 0.982 281 Y HN 0.426 nan 8.280 nan 0.000 0.515 282 E N 0.039 120.238 120.200 -0.001 0.000 2.031 282 E HA -0.283 4.069 4.350 0.004 0.000 0.193 282 E C 2.088 178.602 176.600 -0.143 0.000 0.994 282 E CA 1.910 58.261 56.400 -0.082 0.000 0.800 282 E CB -1.174 28.533 29.700 0.011 0.000 0.752 282 E HN 0.470 nan 8.360 nan 0.000 0.447 283 F N 0.475 120.303 119.950 -0.204 0.000 2.091 283 F HA -0.212 4.317 4.527 0.003 0.000 0.299 283 F C 2.102 177.706 175.800 -0.326 0.000 1.103 283 F CA 1.827 59.675 58.000 -0.254 0.000 1.228 283 F CB -0.560 38.290 39.000 -0.251 0.000 0.984 283 F HN -0.007 nan 8.300 nan 0.000 0.477 284 V N 0.748 120.473 119.914 -0.315 0.000 2.255 284 V HA -0.375 3.748 4.120 0.004 0.000 0.247 284 V C 2.517 178.302 176.094 -0.515 0.000 1.051 284 V CA 2.518 64.524 62.300 -0.489 0.000 1.018 284 V CB -0.794 30.775 31.823 -0.422 0.000 0.641 284 V HN 0.358 nan 8.190 nan 0.000 0.445 285 K N -0.474 119.603 120.400 -0.538 0.000 2.057 285 K HA -0.208 4.114 4.320 0.004 0.000 0.207 285 K C 1.741 178.102 176.600 -0.399 0.000 1.049 285 K CA 2.010 58.003 56.287 -0.490 0.000 0.931 285 K CB -0.133 32.022 32.500 -0.575 0.000 0.714 285 K HN 0.471 nan 8.250 nan 0.000 0.440 286 D N -1.030 119.124 120.400 -0.410 0.000 2.277 286 D HA -0.032 4.611 4.640 0.004 0.000 0.209 286 D C 1.709 177.753 176.300 -0.426 0.000 0.970 286 D CA 0.693 54.482 54.000 -0.352 0.000 0.874 286 D CB 0.305 40.945 40.800 -0.267 0.000 0.982 286 D HN 0.094 nan 8.370 nan 0.000 0.504 287 S N -0.736 114.572 115.700 -0.653 0.000 2.468 287 S HA 0.156 4.629 4.470 0.004 0.000 0.226 287 S C 1.733 175.983 174.600 -0.584 0.000 1.051 287 S CA 0.056 57.819 58.200 -0.729 0.000 0.943 287 S CB 0.202 62.578 63.200 -1.373 0.000 0.810 287 S HN 0.059 nan 8.310 nan 0.000 0.509 288 L N 0.501 121.368 121.223 -0.593 0.000 2.470 288 L HA 0.352 4.695 4.340 0.004 0.000 0.219 288 L C 1.829 178.528 176.870 -0.285 0.000 1.071 288 L CA 0.337 54.963 54.840 -0.357 0.000 0.850 288 L CB -0.873 41.008 42.059 -0.297 0.000 1.040 288 L HN 0.517 nan 8.230 nan 0.000 0.475 289 G N 1.591 110.198 108.800 -0.322 0.000 2.622 289 G HA2 -0.457 3.505 3.960 0.004 0.000 0.307 289 G HA3 -0.457 3.505 3.960 0.004 0.000 0.307 289 G C 0.808 175.632 174.900 -0.127 0.000 1.226 289 G CA 0.877 45.818 45.100 -0.265 0.000 0.997 289 G HN 0.357 nan 8.290 nan 0.000 0.551 290 T N -0.410 114.096 114.554 -0.080 0.000 3.188 290 T HA 0.568 4.920 4.350 0.004 0.000 0.250 290 T C 1.079 175.836 174.700 0.096 0.000 1.077 290 T CA 0.360 62.478 62.100 0.031 0.000 0.967 290 T CB -0.212 68.682 68.868 0.043 0.000 1.006 290 T HN 0.553 nan 8.240 nan 0.000 0.552 291 L N 2.433 123.713 121.223 0.095 0.000 2.410 291 L HA 0.333 4.675 4.340 0.004 0.000 0.273 291 L C -2.187 174.845 176.870 0.271 0.000 1.152 291 L CA -2.201 52.734 54.840 0.158 0.000 0.855 291 L CB 0.404 42.533 42.059 0.117 0.000 1.129 291 L HN 0.050 nan 8.230 nan 0.000 0.463 292 P HA 0.214 nan 4.420 nan 0.000 0.271 292 P C -1.058 176.451 177.300 0.348 0.000 1.218 292 P CA -0.030 63.181 63.100 0.185 0.000 0.780 292 P CB 0.583 32.315 31.700 0.053 0.000 0.901 293 F N -1.391 118.717 119.950 0.262 0.000 2.685 293 F HA 0.788 5.318 4.527 0.004 0.000 0.315 293 F C -0.765 175.181 175.800 0.244 0.000 1.126 293 F CA -1.205 57.026 58.000 0.384 0.000 0.950 293 F CB 0.848 40.066 39.000 0.364 0.000 1.360 293 F HN 0.296 nan 8.300 nan 0.000 0.469 294 S N -0.906 114.936 115.700 0.237 0.000 2.607 294 S HA 0.596 5.068 4.470 0.004 0.000 0.303 294 S C -2.582 172.150 174.600 0.220 0.000 1.086 294 S CA -1.672 56.541 58.200 0.022 0.000 0.995 294 S CB 2.089 65.050 63.200 -0.397 0.000 1.084 294 S HN 0.453 nan 8.310 nan 0.000 0.507 295 P HA -0.103 nan 4.420 nan 0.000 0.217 295 P C 1.457 178.805 177.300 0.079 0.000 1.148 295 P CA 1.014 64.180 63.100 0.111 0.000 0.828 295 P CB 0.058 31.785 31.700 0.045 0.000 0.783 296 R N -1.017 119.484 120.500 0.001 0.000 2.115 296 R HA -0.148 4.195 4.340 0.004 0.000 0.230 296 R C 2.107 178.464 176.300 0.096 0.000 1.111 296 R CA 1.369 57.467 56.100 -0.004 0.000 0.976 296 R CB -0.524 29.730 30.300 -0.077 0.000 0.870 296 R HN 0.358 nan 8.270 nan 0.000 0.445 297 H N -0.290 118.876 119.070 0.159 0.000 2.389 297 H HA -0.078 4.481 4.556 0.005 0.000 0.299 297 H C 2.046 177.541 175.328 0.278 0.000 1.081 297 H CA 1.328 57.499 56.048 0.204 0.000 1.345 297 H CB 0.104 30.029 29.762 0.273 0.000 1.393 297 H HN 0.169 nan 8.280 nan 0.000 0.520 298 L N 0.299 121.725 121.223 0.339 0.000 2.109 298 L HA -0.130 4.213 4.340 0.004 0.000 0.207 298 L C 1.527 178.471 176.870 0.124 0.000 1.086 298 L CA 0.733 55.692 54.840 0.198 0.000 0.760 298 L CB -0.179 41.922 42.059 0.071 0.000 0.910 298 L HN 0.232 nan 8.230 nan 0.000 0.437 299 D N -0.702 119.761 120.400 0.104 0.000 2.264 299 D HA -0.196 4.446 4.640 0.004 0.000 0.208 299 D C 1.827 178.139 176.300 0.020 0.000 0.966 299 D CA 0.766 54.790 54.000 0.040 0.000 0.864 299 D CB -0.116 40.703 40.800 0.031 0.000 0.933 299 D HN 0.303 nan 8.370 nan 0.000 0.499 300 Y N 0.169 120.420 120.300 -0.082 0.000 2.207 300 Y HA -0.275 4.277 4.550 0.003 0.000 0.287 300 Y C 1.190 176.890 175.900 -0.333 0.000 1.156 300 Y CA 1.561 59.522 58.100 -0.232 0.000 1.182 300 Y CB -0.377 37.878 38.460 -0.341 0.000 0.979 300 Y HN 0.034 nan 8.280 nan 0.000 0.521 301 Y N -0.028 120.177 120.300 -0.158 0.000 2.466 301 Y HA 0.258 4.810 4.550 0.003 0.000 0.272 301 Y C 1.826 177.565 175.900 -0.269 0.000 1.169 301 Y CA 0.161 58.088 58.100 -0.289 0.000 1.285 301 Y CB -0.199 38.027 38.460 -0.390 0.000 1.078 301 Y HN 0.183 nan 8.280 nan 0.000 0.523 302 G N 1.165 109.902 108.800 -0.106 0.000 2.379 302 G HA2 -0.321 3.642 3.960 0.004 0.000 0.297 302 G HA3 -0.321 3.642 3.960 0.004 0.000 0.297 302 G C 0.925 175.771 174.900 -0.090 0.000 1.004 302 G CA 0.679 45.723 45.100 -0.093 0.000 0.921 302 G HN 0.534 nan 8.290 nan 0.000 0.511 303 L N -1.864 119.289 121.223 -0.116 0.000 2.127 303 L HA -0.004 4.338 4.340 0.004 0.000 0.211 303 L C 1.162 177.983 176.870 -0.081 0.000 1.089 303 L CA 1.063 55.819 54.840 -0.141 0.000 0.757 303 L CB -0.244 41.685 42.059 -0.216 0.000 0.899 303 L HN 0.264 nan 8.230 nan 0.000 0.434 304 V N -0.440 119.438 119.914 -0.060 0.000 2.588 304 V HA 0.193 4.316 4.120 0.004 0.000 0.304 304 V C 0.005 176.080 176.094 -0.032 0.000 1.042 304 V CA -1.242 61.035 62.300 -0.038 0.000 0.877 304 V CB 1.860 33.666 31.823 -0.028 0.000 0.996 304 V HN 0.030 nan 8.190 nan 0.000 0.425 305 K N 2.714 123.098 120.400 -0.026 0.000 2.437 305 K HA 0.270 4.592 4.320 0.004 0.000 0.277 305 K C 1.209 177.799 176.600 -0.017 0.000 1.073 305 K CA 1.374 57.648 56.287 -0.022 0.000 1.105 305 K CB -0.025 32.465 32.500 -0.017 0.000 0.881 305 K HN 1.215 nan 8.250 nan 0.000 0.475 306 G N 2.180 110.970 108.800 -0.018 0.000 2.148 306 G HA2 -0.184 3.778 3.960 0.004 0.000 0.254 306 G HA3 -0.184 3.778 3.960 0.004 0.000 0.254 306 G C 0.367 175.261 174.900 -0.011 0.000 0.981 306 G CA 0.034 45.126 45.100 -0.012 0.000 0.670 306 G HN 1.269 nan 8.290 nan 0.000 0.528 307 G N -1.873 106.918 108.800 -0.014 0.000 2.650 307 G HA2 0.360 4.322 3.960 0.004 0.000 0.686 307 G HA3 0.360 4.322 3.960 0.004 0.000 0.686 307 G C 0.740 175.634 174.900 -0.011 0.000 1.205 307 G CA 0.743 45.837 45.100 -0.010 0.000 0.781 307 G HN 1.887 nan 8.290 nan 0.000 0.648 308 S N 0.445 116.140 115.700 -0.008 0.000 2.527 308 S HA 0.101 4.573 4.470 0.004 0.000 0.222 308 S C 2.349 176.938 174.600 -0.018 0.000 0.985 308 S CA 1.360 59.553 58.200 -0.012 0.000 0.921 308 S CB 0.078 63.275 63.200 -0.005 0.000 0.772 308 S HN 1.577 nan 8.310 nan 0.000 0.529 309 L N 2.037 123.253 121.223 -0.011 0.000 1.991 309 L HA -0.159 4.183 4.340 0.004 0.000 0.221 309 L C 2.339 179.195 176.870 -0.024 0.000 1.079 309 L CA 1.979 56.809 54.840 -0.016 0.000 0.778 309 L CB -0.854 41.210 42.059 0.008 0.000 0.893 309 L HN 0.224 nan 8.230 nan 0.000 0.437 310 K N -1.171 119.224 120.400 -0.009 0.000 2.063 310 K HA -0.138 4.184 4.320 0.004 0.000 0.208 310 K C 2.066 178.659 176.600 -0.012 0.000 1.048 310 K CA 1.687 57.971 56.287 -0.004 0.000 0.928 310 K CB -0.258 32.244 32.500 0.003 0.000 0.713 310 K HN 0.358 nan 8.250 nan 0.000 0.442 311 S N 0.323 116.014 115.700 -0.016 0.000 2.356 311 S HA -0.129 4.344 4.470 0.004 0.000 0.223 311 S C 2.039 176.618 174.600 -0.034 0.000 1.032 311 S CA 1.290 59.482 58.200 -0.013 0.000 1.005 311 S CB -0.231 62.966 63.200 -0.006 0.000 0.867 311 S HN 0.043 nan 8.310 nan 0.000 0.449 312 V N 3.003 122.865 119.914 -0.085 0.000 2.343 312 V HA -0.176 3.946 4.120 0.004 0.000 0.247 312 V C 2.153 178.120 176.094 -0.210 0.000 1.051 312 V CA 1.596 63.767 62.300 -0.215 0.000 1.036 312 V CB -0.795 30.768 31.823 -0.433 0.000 0.654 312 V HN 0.421 nan 8.190 nan 0.000 0.451 313 N N -0.079 118.555 118.700 -0.109 0.000 2.120 313 N HA -0.123 4.619 4.740 0.004 0.000 0.188 313 N C 1.638 177.161 175.510 0.020 0.000 1.024 313 N CA 1.153 54.204 53.050 0.001 0.000 0.852 313 N CB -0.451 38.057 38.487 0.035 0.000 1.003 313 N HN 0.293 nan 8.380 nan 0.000 0.424 314 L N 1.107 122.333 121.223 0.005 0.000 2.017 314 L HA -0.011 4.331 4.340 0.004 0.000 0.208 314 L C 2.167 179.047 176.870 0.016 0.000 1.073 314 L CA 1.080 55.928 54.840 0.014 0.000 0.745 314 L CB -0.678 41.387 42.059 0.010 0.000 0.894 314 L HN 0.118 nan 8.230 nan 0.000 0.432 315 L N -1.459 119.771 121.223 0.012 0.000 2.079 315 L HA -0.270 4.072 4.340 0.004 0.000 0.210 315 L C 2.320 179.222 176.870 0.054 0.000 1.081 315 L CA 1.694 56.550 54.840 0.027 0.000 0.752 315 L CB -0.859 41.239 42.059 0.064 0.000 0.896 315 L HN 0.294 nan 8.230 nan 0.000 0.433 316 T N -0.553 114.044 114.554 0.072 0.000 2.777 316 T HA -0.171 4.181 4.350 0.004 0.000 0.266 316 T C 1.911 176.659 174.700 0.080 0.000 1.040 316 T CA 1.364 63.539 62.100 0.125 0.000 1.141 316 T CB -0.137 68.872 68.868 0.236 0.000 0.868 316 T HN 0.250 nan 8.240 nan 0.000 0.444 317 M N 0.482 120.117 119.600 0.058 0.000 2.159 317 M HA 0.027 4.509 4.480 0.004 0.000 0.263 317 M C 2.148 178.464 176.300 0.025 0.000 1.063 317 M CA 1.518 56.841 55.300 0.038 0.000 1.110 317 M CB -0.578 32.041 32.600 0.032 0.000 1.374 317 M HN 0.247 nan 8.290 nan 0.000 0.411 318 M N -0.434 119.177 119.600 0.018 0.000 2.630 318 M HA 0.091 4.573 4.480 0.004 0.000 0.254 318 M C 1.276 177.578 176.300 0.003 0.000 1.092 318 M CA 0.878 56.179 55.300 0.002 0.000 1.087 318 M CB -0.187 32.401 32.600 -0.020 0.000 1.453 318 M HN 0.586 nan 8.290 nan 0.000 0.509 319 G N 0.521 109.336 108.800 0.024 0.000 2.176 319 G HA2 -0.251 3.711 3.960 0.004 0.000 0.253 319 G HA3 -0.251 3.711 3.960 0.004 0.000 0.253 319 G C 0.650 175.580 174.900 0.051 0.000 0.979 319 G CA 0.028 45.150 45.100 0.035 0.000 0.641 319 G HN 0.469 nan 8.290 nan 0.000 0.530 320 L N -0.446 120.801 121.223 0.040 0.000 2.478 320 L HA 0.377 4.719 4.340 0.004 0.000 0.223 320 L C 1.091 178.080 176.870 0.197 0.000 1.140 320 L CA 0.658 55.536 54.840 0.063 0.000 0.842 320 L CB -0.048 41.951 42.059 -0.100 0.000 0.953 320 L HN 0.237 nan 8.230 nan 0.000 0.452 321 L N -1.173 120.163 121.223 0.188 0.000 2.401 321 L HA 0.400 4.742 4.340 0.004 0.000 0.266 321 L C -0.462 176.528 176.870 0.201 0.000 0.991 321 L CA -0.501 54.491 54.840 0.252 0.000 0.818 321 L CB 2.227 44.479 42.059 0.323 0.000 1.321 321 L HN -0.246 nan 8.230 nan 0.000 0.413 322 T N 3.196 117.853 114.554 0.171 0.000 2.771 322 T HA 0.390 4.743 4.350 0.004 0.000 0.291 322 T C -2.520 172.145 174.700 -0.059 0.000 0.954 322 T CA -1.138 60.974 62.100 0.020 0.000 1.045 322 T CB 1.200 70.062 68.868 -0.009 0.000 0.917 322 T HN 0.304 nan 8.240 nan 0.000 0.484 323 P HA 0.383 nan 4.420 nan 0.000 0.290 323 P C -1.449 175.474 177.300 -0.629 0.000 1.275 323 P CA -0.772 62.052 63.100 -0.460 0.000 0.841 323 P CB 0.773 32.304 31.700 -0.282 0.000 1.042 324 Y N 2.499 122.505 120.300 -0.490 0.000 2.787 324 Y HA 0.284 4.837 4.550 0.005 0.000 0.352 324 Y C -1.952 173.752 175.900 -0.327 0.000 1.027 324 Y CA -2.222 55.660 58.100 -0.362 0.000 1.219 324 Y CB 1.193 39.363 38.460 -0.483 0.000 1.110 324 Y HN 0.268 nan 8.280 nan 0.000 0.614 325 P HA 0.114 nan 4.420 nan 0.000 0.272 325 P C -2.651 174.640 177.300 -0.014 0.000 1.230 325 P CA -1.622 61.424 63.100 -0.090 0.000 0.788 325 P CB 0.575 32.227 31.700 -0.079 0.000 0.949 326 P HA -0.001 nan 4.420 nan 0.000 0.263 326 P C -0.517 176.768 177.300 -0.024 0.000 1.168 326 P CA 1.047 64.173 63.100 0.043 0.000 0.759 326 P CB 0.120 31.900 31.700 0.134 0.000 0.782 327 L N 4.025 125.196 121.223 -0.086 0.000 2.305 327 L HA 0.423 4.765 4.340 0.004 0.000 0.284 327 L C 0.480 177.260 176.870 -0.149 0.000 1.013 327 L CA -0.212 54.544 54.840 -0.141 0.000 0.819 327 L CB 1.261 43.180 42.059 -0.234 0.000 1.227 327 L HN 0.311 nan 8.230 nan 0.000 0.417 328 N N 1.748 120.374 118.700 -0.123 0.000 2.314 328 N HA 0.216 4.959 4.740 0.004 0.000 0.294 328 N C -1.121 174.321 175.510 -0.113 0.000 1.029 328 N CA -0.719 52.261 53.050 -0.117 0.000 0.845 328 N CB 2.583 41.014 38.487 -0.094 0.000 1.321 328 N HN 0.590 nan 8.380 nan 0.000 0.481 329 D N 1.346 121.676 120.400 -0.116 0.000 2.380 329 D HA 0.148 4.790 4.640 0.004 0.000 0.254 329 D C 0.290 176.538 176.300 -0.085 0.000 1.288 329 D CA -0.253 53.689 54.000 -0.097 0.000 1.008 329 D CB 0.742 41.486 40.800 -0.093 0.000 1.099 329 D HN 0.391 nan 8.370 nan 0.000 0.537 330 I N -0.665 119.860 120.570 -0.075 0.000 2.872 330 I HA 0.052 4.225 4.170 0.004 0.000 0.291 330 I C 0.170 176.235 176.117 -0.086 0.000 1.216 330 I CA -0.352 60.906 61.300 -0.070 0.000 1.424 330 I CB 0.039 38.005 38.000 -0.058 0.000 1.351 330 I HN -0.007 nan 8.210 nan 0.000 0.592 331 D N 4.362 124.716 120.400 -0.077 0.000 2.493 331 D HA 0.352 4.994 4.640 0.004 0.000 0.240 331 D C 1.132 177.371 176.300 -0.103 0.000 1.142 331 D CA 1.554 55.504 54.000 -0.083 0.000 0.872 331 D CB 0.942 41.705 40.800 -0.063 0.000 1.173 331 D HN 1.011 nan 8.370 nan 0.000 0.467 332 G N 1.245 109.974 108.800 -0.118 0.000 2.234 332 G HA2 -0.288 3.674 3.960 0.004 0.000 0.235 332 G HA3 -0.288 3.674 3.960 0.004 0.000 0.235 332 G C 0.774 175.544 174.900 -0.217 0.000 0.997 332 G CA 0.117 45.127 45.100 -0.150 0.000 0.623 332 G HN 0.879 nan 8.290 nan 0.000 0.514 333 C N 0.949 120.121 119.300 -0.212 0.000 2.563 333 C HA 0.854 5.316 4.460 0.004 0.000 0.358 333 C C 0.319 175.199 174.990 -0.182 0.000 1.336 333 C CA -1.006 57.865 59.018 -0.245 0.000 2.454 333 C CB 1.281 28.904 27.740 -0.194 0.000 2.448 333 C HN 0.459 nan 8.230 nan 0.000 0.670 334 K N 1.568 121.868 120.400 -0.167 0.000 2.324 334 K HA 0.693 5.015 4.320 0.004 0.000 0.253 334 K C -1.291 175.264 176.600 -0.075 0.000 0.932 334 K CA -0.390 55.830 56.287 -0.112 0.000 0.799 334 K CB 1.970 34.410 32.500 -0.101 0.000 1.154 334 K HN 0.640 nan 8.250 nan 0.000 0.425 335 V N 1.355 121.235 119.914 -0.057 0.000 2.495 335 V HA 0.637 4.759 4.120 0.004 0.000 0.298 335 V C -0.290 175.791 176.094 -0.022 0.000 1.031 335 V CA -0.943 61.348 62.300 -0.015 0.000 0.871 335 V CB 1.639 33.465 31.823 0.005 0.000 0.988 335 V HN 0.913 nan 8.190 nan 0.000 0.432 336 A N 3.946 126.758 122.820 -0.013 0.000 2.356 336 A HA 0.902 5.224 4.320 0.004 0.000 0.323 336 A C -0.752 176.760 177.584 -0.119 0.000 1.119 336 A CA -0.624 51.368 52.037 -0.075 0.000 0.790 336 A CB 1.948 20.924 19.000 -0.041 0.000 1.273 336 A HN 0.780 nan 8.150 nan 0.000 0.452 337 Q N 0.604 120.218 119.800 -0.310 0.000 2.315 337 Q HA 0.661 5.004 4.340 0.004 0.000 0.273 337 Q C -2.284 173.332 176.000 -0.641 0.000 1.053 337 Q CA -0.364 55.150 55.803 -0.483 0.000 0.817 337 Q CB 1.665 30.040 28.738 -0.606 0.000 1.326 337 Q HN 0.636 nan 8.270 nan 0.000 0.423 338 F N 1.099 120.843 119.950 -0.342 0.000 2.588 338 F HA 0.520 5.050 4.527 0.005 0.000 0.310 338 F C -0.419 175.230 175.800 -0.251 0.000 1.082 338 F CA -0.530 57.307 58.000 -0.271 0.000 0.929 338 F CB 2.427 41.313 39.000 -0.189 0.000 1.254 338 F HN 0.549 nan 8.300 nan 0.000 0.455 339 E N 1.938 122.120 120.200 -0.031 0.000 2.352 339 E HA 0.373 4.726 4.350 0.004 0.000 0.280 339 E C -1.942 174.591 176.600 -0.111 0.000 0.930 339 E CA -0.657 55.713 56.400 -0.050 0.000 0.765 339 E CB 1.655 31.322 29.700 -0.055 0.000 1.219 339 E HN 0.639 nan 8.360 nan 0.000 0.434 340 H N 0.913 120.040 119.070 0.096 0.000 2.865 340 H HA 0.410 4.969 4.556 0.004 0.000 0.372 340 H C -0.937 174.402 175.328 0.018 0.000 1.173 340 H CA -0.525 55.553 56.048 0.050 0.000 1.147 340 H CB 2.388 32.177 29.762 0.046 0.000 1.805 340 H HN 0.399 nan 8.280 nan 0.000 0.553 341 T N 2.160 116.813 114.554 0.165 0.000 2.767 341 T HA 0.414 4.766 4.350 0.004 0.000 0.284 341 T C -0.076 174.730 174.700 0.177 0.000 0.973 341 T CA -0.574 61.605 62.100 0.131 0.000 0.996 341 T CB 0.806 69.716 68.868 0.070 0.000 0.927 341 T HN 0.150 nan 8.240 nan 0.000 0.456 342 V N 3.748 123.796 119.914 0.223 0.000 2.604 342 V HA 0.427 4.550 4.120 0.004 0.000 0.305 342 V C -0.981 175.286 176.094 0.290 0.000 1.043 342 V CA -1.079 61.350 62.300 0.216 0.000 0.888 342 V CB 1.597 33.509 31.823 0.147 0.000 0.995 342 V HN 0.801 nan 8.190 nan 0.000 0.429 343 Y N 4.724 125.069 120.300 0.075 0.000 2.334 343 Y HA 0.761 5.314 4.550 0.004 0.000 0.328 343 Y C -0.731 175.131 175.900 -0.062 0.000 1.130 343 Y CA -1.030 56.978 58.100 -0.153 0.000 1.163 343 Y CB 1.663 39.962 38.460 -0.269 0.000 1.207 343 Y HN 0.571 nan 8.280 nan 0.000 0.471 344 L N 5.670 126.404 121.223 -0.814 0.000 2.438 344 L HA 0.718 5.060 4.340 0.004 0.000 0.270 344 L C -1.062 175.404 176.870 -0.673 0.000 0.972 344 L CA -0.092 54.462 54.840 -0.477 0.000 0.831 344 L CB 1.580 43.542 42.059 -0.162 0.000 1.273 344 L HN 0.765 nan 8.230 nan 0.000 0.405 345 S N 1.552 117.040 115.700 -0.352 0.000 2.752 345 S HA 0.671 5.144 4.470 0.004 0.000 0.284 345 S C 0.831 175.337 174.600 -0.157 0.000 1.189 345 S CA 0.004 58.057 58.200 -0.244 0.000 0.835 345 S CB 0.907 64.041 63.200 -0.110 0.000 1.192 345 S HN 0.732 nan 8.310 nan 0.000 0.506 346 E N 0.277 120.346 120.200 -0.218 0.000 2.147 346 E HA -0.250 4.103 4.350 0.004 0.000 0.199 346 E C 1.607 178.071 176.600 -0.227 0.000 1.005 346 E CA 2.283 58.528 56.400 -0.258 0.000 0.810 346 E CB -1.534 nan 29.700 nan 0.000 0.736 346 E HN 0.745 nan 8.360 nan 0.000 0.460 347 H N -0.507 118.577 119.070 0.023 0.000 2.547 347 H HA 0.385 4.944 4.556 0.004 0.000 0.272 347 H C 1.409 176.756 175.328 0.033 0.000 0.989 347 H CA 0.870 56.943 56.048 0.042 0.000 1.214 347 H CB 0.382 30.188 29.762 0.072 0.000 1.389 347 H HN 0.674 nan 8.280 nan 0.000 0.577 348 G N 0.710 109.568 108.800 0.097 0.000 2.316 348 G HA2 -0.045 3.917 3.960 0.004 0.000 0.349 348 G HA3 -0.045 3.917 3.960 0.004 0.000 0.349 348 G C -1.263 173.679 174.900 0.069 0.000 1.274 348 G CA -0.578 44.568 45.100 0.077 0.000 1.018 348 G HN 0.274 nan 8.290 nan 0.000 0.486 349 K N -0.190 120.272 120.400 0.105 0.000 2.221 349 K HA 0.766 5.089 4.320 0.004 0.000 0.258 349 K C -0.853 175.861 176.600 0.189 0.000 0.944 349 K CA -0.794 55.556 56.287 0.106 0.000 0.823 349 K CB 2.936 35.472 32.500 0.061 0.000 1.113 349 K HN 0.615 nan 8.250 nan 0.000 0.431 350 E N 3.085 123.394 120.200 0.181 0.000 2.165 350 E HA 0.175 4.527 4.350 0.004 0.000 0.266 350 E C -1.155 175.539 176.600 0.158 0.000 0.889 350 E CA -0.996 55.514 56.400 0.184 0.000 0.756 350 E CB 1.802 31.605 29.700 0.171 0.000 1.131 350 E HN 0.492 nan 8.360 nan 0.000 0.411 351 V N 7.170 127.157 119.914 0.122 0.000 2.370 351 V HA 0.047 4.169 4.120 0.004 0.000 0.257 351 V C 1.279 177.368 176.094 -0.007 0.000 1.064 351 V CA 0.123 62.437 62.300 0.023 0.000 0.975 351 V CB 0.311 32.084 31.823 -0.084 0.000 1.067 351 V HN 0.836 nan 8.190 nan 0.000 0.485 352 L N 3.593 124.838 121.223 0.035 0.000 2.131 352 L HA -0.054 4.289 4.340 0.004 0.000 0.206 352 L C 2.418 179.260 176.870 -0.047 0.000 1.087 352 L CA 1.572 56.426 54.840 0.024 0.000 0.767 352 L CB -0.330 41.782 42.059 0.088 0.000 0.917 352 L HN 0.837 nan 8.230 nan 0.000 0.441 353 T N -3.388 111.126 114.554 -0.067 0.000 3.107 353 T HA 0.070 4.422 4.350 0.004 0.000 0.249 353 T C 0.924 175.550 174.700 -0.124 0.000 1.096 353 T CA -0.473 61.591 62.100 -0.060 0.000 1.012 353 T CB -0.151 68.722 68.868 0.008 0.000 0.977 353 T HN -0.047 nan 8.240 nan 0.000 0.527 354 R N 1.672 121.948 120.500 -0.373 0.000 2.619 354 R HA 0.447 4.790 4.340 0.004 0.000 0.268 354 R C 0.472 176.677 176.300 -0.159 0.000 0.990 354 R CA 0.826 56.686 56.100 -0.399 0.000 1.092 354 R CB -0.351 29.762 30.300 -0.313 0.000 0.935 354 R HN 0.462 nan 8.270 nan 0.000 0.415 355 G N 1.200 109.926 108.800 -0.123 0.000 2.921 355 G HA2 0.181 4.144 3.960 0.004 0.000 0.291 355 G HA3 0.181 4.144 3.960 0.004 0.000 0.291 355 G C -0.684 174.245 174.900 0.049 0.000 1.370 355 G CA -0.499 44.623 45.100 0.038 0.000 0.847 355 G HN 0.570 nan 8.290 nan 0.000 0.532 356 D N -0.137 120.331 120.400 0.113 0.000 2.312 356 D HA -0.027 4.615 4.640 0.004 0.000 0.211 356 D C 1.691 177.952 176.300 -0.065 0.000 0.964 356 D CA 1.296 55.281 54.000 -0.024 0.000 0.877 356 D CB 0.273 41.014 40.800 -0.099 0.000 0.924 356 D HN 0.496 nan 8.370 nan 0.000 0.515 357 D N -0.328 120.046 120.400 -0.044 0.000 2.144 357 D HA -0.082 4.560 4.640 0.004 0.000 0.207 357 D C 1.006 177.420 176.300 0.190 0.000 0.970 357 D CA 0.897 54.914 54.000 0.029 0.000 0.853 357 D CB -0.305 40.537 40.800 0.071 0.000 1.007 357 D HN 0.387 nan 8.370 nan 0.000 0.469 358 Y N 0.000 120.357 120.300 0.094 0.000 2.660 358 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 358 Y CA 0.000 58.183 58.100 0.139 0.000 1.940 358 Y CB 0.000 38.583 38.460 0.204 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758