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 2qr6_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXRDH VEIGIGREAR RTYSLDDISV VSSRRTRSSK DVDTTWHIDA DATA SEQUENCE YKFDLPFXNH PSDALASPEF VIEXGKQGGL GVINAEGLWG RHADLDEAIA DATA SEQUENCE KVIAAYEEGD QAAATRTLQE LHAAPLDTEL LSERIAQVRD SGEIVAVRVS DATA SEQUENCE PQNVREIAPI VIKAGADLLV IQGTLISAEH VNTXXXXXNL KEFIGSLDVP DATA SEQUENCE VIAGGVNDYT TALHXXRTGA VGIIVGGGEN TNSLALGXEV SXATAIADVA DATA SEQUENCE AARRDYLDET GGRYVHIIAD GSIENSGDVV KAIACGADAV VLGSPLARAE DATA SEQUENCE EAAGKGYFWP AVAAHPRFPR GVVTESVXXX XAAPSLEQIL HGPSTXPWGV DATA SEQUENCE ENFEGGLKRA LAKCGYTDLK SFQKVSLHVN 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.613 175.510 0.172 0.000 1.280 -5 N CA 0.000 53.169 53.050 0.198 0.000 0.885 -5 N CB 0.000 38.558 38.487 0.118 0.000 1.341 -4 L N 0.580 121.876 121.223 0.121 0.000 2.141 -4 L HA -0.020 4.314 4.340 -0.010 0.000 0.209 -4 L C 2.147 179.064 176.870 0.079 0.000 1.094 -4 L CA 1.241 56.132 54.840 0.084 0.000 0.763 -4 L CB -0.385 41.705 42.059 0.052 0.000 0.908 -4 L HN 0.247 nan 8.230 nan 0.000 0.437 -3 Y N 0.561 120.831 120.300 -0.050 0.000 2.089 -3 Y HA -0.281 4.263 4.550 -0.009 0.000 0.282 -3 Y C 2.322 178.126 175.900 -0.161 0.000 1.139 -3 Y CA 1.644 59.642 58.100 -0.170 0.000 1.123 -3 Y CB -0.453 37.816 38.460 -0.317 0.000 0.980 -3 Y HN -0.060 nan 8.280 nan 0.000 0.493 -2 F N 0.787 120.771 119.950 0.057 0.000 2.186 -2 F HA -0.204 4.316 4.527 -0.011 0.000 0.299 -2 F C 2.493 178.263 175.800 -0.050 0.000 1.090 -2 F CA 1.781 59.757 58.000 -0.040 0.000 1.307 -2 F CB -0.832 38.211 39.000 0.071 0.000 1.019 -2 F HN 0.154 nan 8.300 nan 0.000 0.489 -1 Q N 0.179 120.077 119.800 0.163 0.000 2.050 -1 Q HA -0.033 4.301 4.340 -0.010 0.000 0.202 -1 Q C 1.798 177.845 176.000 0.078 0.000 0.980 -1 Q CA 0.943 56.810 55.803 0.106 0.000 0.840 -1 Q CB -0.826 27.966 28.738 0.091 0.000 0.898 -1 Q HN 0.413 nan 8.270 nan 0.000 0.424 3 D N 0.468 120.920 120.400 0.086 0.000 2.349 3 D HA 0.089 4.723 4.640 -0.010 0.000 0.224 3 D C -0.073 176.124 176.300 -0.171 0.000 1.029 3 D CA 0.568 54.577 54.000 0.015 0.000 0.879 3 D CB -0.157 40.661 40.800 0.029 0.000 0.906 3 D HN 0.369 nan 8.370 nan 0.000 0.528 4 H N -2.085 116.974 119.070 -0.019 0.000 2.731 4 H HA 0.651 5.201 4.556 -0.009 0.000 0.368 4 H C -0.177 175.133 175.328 -0.030 0.000 1.168 4 H CA -0.733 55.296 56.048 -0.031 0.000 1.181 4 H CB 2.361 32.096 29.762 -0.044 0.000 1.743 4 H HN 0.255 nan 8.280 nan 0.000 0.547 5 V N -1.040 118.920 119.914 0.077 0.000 2.962 5 V HA 0.467 4.581 4.120 -0.010 0.000 0.313 5 V C -0.321 175.796 176.094 0.038 0.000 1.099 5 V CA -1.045 61.276 62.300 0.034 0.000 0.971 5 V CB 2.098 33.919 31.823 -0.004 0.000 1.028 5 V HN 0.875 nan 8.190 nan 0.000 0.430 6 E N 2.783 122.996 120.200 0.022 0.000 2.105 6 E HA 0.306 4.649 4.350 -0.010 0.000 0.285 6 E C 0.405 177.009 176.600 0.008 0.000 1.055 6 E CA -0.679 55.729 56.400 0.014 0.000 0.843 6 E CB 1.176 30.881 29.700 0.008 0.000 1.067 6 E HN 0.712 nan 8.360 nan 0.000 0.398 7 I N 3.298 123.872 120.570 0.006 0.000 2.286 7 I HA 0.049 4.213 4.170 -0.010 0.000 0.245 7 I C 1.252 177.369 176.117 0.000 0.000 1.104 7 I CA 1.216 62.516 61.300 0.001 0.000 1.397 7 I CB -0.890 37.109 38.000 -0.001 0.000 1.072 7 I HN 0.595 nan 8.210 nan 0.000 0.417 8 G N -0.337 108.464 108.800 0.002 0.000 2.606 8 G HA2 0.470 4.424 3.960 -0.010 0.000 0.300 8 G HA3 0.470 4.424 3.960 -0.010 0.000 0.300 8 G C -0.920 173.981 174.900 0.001 0.000 1.360 8 G CA -0.764 44.337 45.100 0.001 0.000 0.783 8 G HN -0.017 nan 8.290 nan 0.000 0.484 9 I N 1.745 122.316 120.570 0.001 0.000 2.828 9 I HA 0.224 4.387 4.170 -0.010 0.000 0.292 9 I C 1.604 177.721 176.117 -0.000 0.000 1.206 9 I CA 1.950 63.250 61.300 0.001 0.000 1.420 9 I CB 0.274 38.274 38.000 0.001 0.000 1.368 9 I HN 1.258 nan 8.210 nan 0.000 0.556 10 G N 4.453 113.252 108.800 -0.001 0.000 2.153 10 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.252 10 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.252 10 G C 0.136 175.035 174.900 -0.001 0.000 0.994 10 G CA 0.053 45.152 45.100 -0.002 0.000 0.698 10 G HN 0.641 nan 8.290 nan 0.000 0.521 11 R N -0.055 120.446 120.500 0.001 0.000 2.515 11 R HA 0.592 4.926 4.340 -0.010 0.000 0.291 11 R C -0.687 175.620 176.300 0.011 0.000 1.046 11 R CA -0.241 55.862 56.100 0.005 0.000 0.914 11 R CB 1.388 31.690 30.300 0.003 0.000 1.191 11 R HN 0.129 nan 8.270 nan 0.000 0.435 12 E N 0.964 121.176 120.200 0.020 0.000 2.281 12 E HA 0.912 5.256 4.350 -0.010 0.000 0.262 12 E C -1.024 175.612 176.600 0.061 0.000 0.933 12 E CA -0.431 55.995 56.400 0.044 0.000 0.809 12 E CB 2.232 31.961 29.700 0.049 0.000 1.242 12 E HN 0.730 nan 8.360 nan 0.000 0.418 13 A N 0.995 123.861 122.820 0.076 0.000 2.539 13 A HA 0.761 5.075 4.320 -0.010 0.000 0.296 13 A C -0.672 176.899 177.584 -0.022 0.000 1.073 13 A CA -0.797 51.259 52.037 0.032 0.000 0.700 13 A CB 1.649 20.638 19.000 -0.018 0.000 1.296 13 A HN 0.482 nan 8.150 nan 0.000 0.405 14 R N 0.704 121.119 120.500 -0.141 0.000 2.265 14 R HA 0.449 4.782 4.340 -0.010 0.000 0.319 14 R C -0.265 175.854 176.300 -0.301 0.000 1.006 14 R CA -0.683 55.151 56.100 -0.443 0.000 0.880 14 R CB 0.690 30.792 30.300 -0.330 0.000 1.077 14 R HN 0.704 nan 8.270 nan 0.000 0.454 15 R N 2.328 122.638 120.500 -0.317 0.000 2.401 15 R HA 0.122 4.456 4.340 -0.010 0.000 0.299 15 R C -0.869 175.210 176.300 -0.368 0.000 1.064 15 R CA 0.381 56.301 56.100 -0.301 0.000 1.000 15 R CB 0.664 30.822 30.300 -0.238 0.000 0.973 15 R HN 0.794 nan 8.270 nan 0.000 0.438 16 T N 0.648 114.905 114.554 -0.496 0.000 2.887 16 T HA 0.592 4.936 4.350 -0.010 0.000 0.292 16 T C -1.098 173.193 174.700 -0.682 0.000 1.087 16 T CA -0.716 61.135 62.100 -0.414 0.000 1.009 16 T CB 1.049 69.820 68.868 -0.162 0.000 1.203 16 T HN 0.390 nan 8.240 nan 0.000 0.518 17 Y N 0.228 120.516 120.300 -0.020 0.000 2.492 17 Y HA 0.621 5.164 4.550 -0.012 0.000 0.346 17 Y C 0.630 176.527 175.900 -0.006 0.000 0.997 17 Y CA -0.925 57.168 58.100 -0.012 0.000 1.025 17 Y CB 2.428 40.882 38.460 -0.010 0.000 1.263 17 Y HN 1.036 nan 8.280 nan 0.000 0.454 18 S N 1.370 117.152 115.700 0.138 0.000 2.713 18 S HA 0.455 4.919 4.470 -0.010 0.000 0.283 18 S C 0.713 175.366 174.600 0.089 0.000 1.161 18 S CA -0.792 57.458 58.200 0.082 0.000 0.999 18 S CB 0.814 64.043 63.200 0.048 0.000 1.039 18 S HN 0.760 nan 8.310 nan 0.000 0.548 19 L N 0.201 121.459 121.223 0.059 0.000 2.131 19 L HA -0.097 4.237 4.340 -0.010 0.000 0.210 19 L C 2.341 179.240 176.870 0.049 0.000 1.092 19 L CA 1.758 56.627 54.840 0.049 0.000 0.759 19 L CB -0.747 41.336 42.059 0.040 0.000 0.903 19 L HN 0.805 nan 8.230 nan 0.000 0.435 20 D N 0.063 120.491 120.400 0.046 0.000 2.218 20 D HA -0.199 4.435 4.640 -0.010 0.000 0.204 20 D C 1.595 177.928 176.300 0.055 0.000 0.976 20 D CA 0.963 54.988 54.000 0.043 0.000 0.853 20 D CB 0.110 40.929 40.800 0.033 0.000 0.939 20 D HN 0.227 nan 8.370 nan 0.000 0.481 21 D N -0.270 120.178 120.400 0.079 0.000 2.317 21 D HA 0.051 4.684 4.640 -0.010 0.000 0.211 21 D C 1.047 177.387 176.300 0.067 0.000 0.966 21 D CA 0.377 54.439 54.000 0.103 0.000 0.876 21 D CB 0.224 41.151 40.800 0.212 0.000 0.927 21 D HN 0.492 nan 8.370 nan 0.000 0.519 22 I N -2.125 118.473 120.570 0.047 0.000 3.067 22 I HA 0.584 4.748 4.170 -0.010 0.000 0.312 22 I C -0.480 175.655 176.117 0.029 0.000 1.073 22 I CA -0.903 60.410 61.300 0.020 0.000 1.016 22 I CB 2.474 40.466 38.000 -0.013 0.000 1.227 22 I HN -0.234 nan 8.210 nan 0.000 0.456 23 S N 1.927 117.640 115.700 0.022 0.000 2.570 23 S HA 0.692 5.156 4.470 -0.010 0.000 0.270 23 S C -0.637 173.934 174.600 -0.049 0.000 1.149 23 S CA -0.631 57.577 58.200 0.012 0.000 0.837 23 S CB 1.435 64.656 63.200 0.036 0.000 1.124 23 S HN 1.195 nan 8.310 nan 0.000 0.465 24 V N -0.163 119.725 119.914 -0.043 0.000 2.644 24 V HA 0.925 5.039 4.120 -0.010 0.000 0.295 24 V C -0.494 175.531 176.094 -0.116 0.000 1.053 24 V CA -0.572 61.678 62.300 -0.084 0.000 0.987 24 V CB 1.036 32.871 31.823 0.021 0.000 1.006 24 V HN 0.838 nan 8.190 nan 0.000 0.472 25 V N 3.961 123.771 119.914 -0.173 0.000 2.604 25 V HA 0.575 4.688 4.120 -0.010 0.000 0.305 25 V C 0.261 176.329 176.094 -0.043 0.000 1.043 25 V CA -0.133 62.045 62.300 -0.202 0.000 0.888 25 V CB 2.149 33.726 31.823 -0.410 0.000 0.995 25 V HN 1.167 nan 8.190 nan 0.000 0.429 26 S N 1.694 117.390 115.700 -0.007 0.000 2.411 26 S HA 0.343 4.807 4.470 -0.010 0.000 0.294 26 S C 0.645 175.261 174.600 0.027 0.000 1.115 26 S CA 0.067 58.294 58.200 0.045 0.000 1.071 26 S CB 1.038 64.265 63.200 0.046 0.000 0.967 26 S HN 0.948 nan 8.310 nan 0.000 0.488 27 S N 2.618 118.341 115.700 0.037 0.000 2.578 27 S HA 0.318 4.782 4.470 -0.010 0.000 0.228 27 S C 0.518 175.125 174.600 0.013 0.000 1.022 27 S CA -0.739 57.476 58.200 0.024 0.000 0.967 27 S CB 0.157 63.372 63.200 0.025 0.000 0.914 27 S HN 0.678 nan 8.310 nan 0.000 0.515 28 R N 0.715 121.219 120.500 0.007 0.000 2.797 28 R HA 0.757 5.091 4.340 -0.010 0.000 0.251 28 R C 0.250 176.538 176.300 -0.020 0.000 1.107 28 R CA -0.724 55.360 56.100 -0.027 0.000 1.084 28 R CB 0.505 30.753 30.300 -0.087 0.000 1.205 28 R HN 0.257 nan 8.270 nan 0.000 0.515 29 R N 0.778 121.258 120.500 -0.033 0.000 2.570 29 R HA 0.093 4.427 4.340 -0.010 0.000 0.277 29 R C 0.383 176.669 176.300 -0.022 0.000 1.039 29 R CA 0.086 56.172 56.100 -0.024 0.000 1.065 29 R CB -0.939 29.345 30.300 -0.027 0.000 0.964 29 R HN 0.774 nan 8.270 nan 0.000 0.428 30 T N 0.805 115.355 114.554 -0.007 0.000 2.918 30 T HA 0.471 4.815 4.350 -0.010 0.000 0.302 30 T C 0.066 174.763 174.700 -0.004 0.000 1.045 30 T CA -0.620 61.481 62.100 0.002 0.000 1.114 30 T CB 0.687 69.561 68.868 0.009 0.000 0.965 30 T HN 0.641 nan 8.240 nan 0.000 0.540 31 R N 1.363 121.864 120.500 0.002 0.000 2.797 31 R HA 0.611 4.944 4.340 -0.010 0.000 0.251 31 R C -0.103 176.199 176.300 0.005 0.000 1.107 31 R CA -0.960 55.140 56.100 -0.000 0.000 1.084 31 R CB 1.284 31.586 30.300 0.002 0.000 1.205 31 R HN 0.720 nan 8.270 nan 0.000 0.515 32 S N 0.320 116.022 115.700 0.003 0.000 2.499 32 S HA 0.050 4.514 4.470 -0.010 0.000 0.279 32 S C 1.291 175.894 174.600 0.005 0.000 1.219 32 S CA -0.411 57.791 58.200 0.003 0.000 1.062 32 S CB 1.405 64.607 63.200 0.002 0.000 0.978 32 S HN 0.650 nan 8.310 nan 0.000 0.489 33 S N 2.364 118.065 115.700 0.003 0.000 2.419 33 S HA -0.162 4.301 4.470 -0.010 0.000 0.233 33 S C 1.849 176.453 174.600 0.006 0.000 1.016 33 S CA 1.074 59.275 58.200 0.001 0.000 0.974 33 S CB -0.521 62.678 63.200 -0.002 0.000 0.786 33 S HN 0.680 nan 8.310 nan 0.000 0.492 34 K N 0.878 121.282 120.400 0.007 0.000 2.362 34 K HA 0.032 4.346 4.320 -0.010 0.000 0.200 34 K C 0.932 177.539 176.600 0.012 0.000 1.046 34 K CA 1.244 57.537 56.287 0.010 0.000 0.952 34 K CB -1.076 31.429 32.500 0.008 0.000 0.753 34 K HN 0.569 nan 8.250 nan 0.000 0.466 35 D N 0.411 120.818 120.400 0.011 0.000 2.339 35 D HA 0.153 4.786 4.640 -0.010 0.000 0.217 35 D C -0.185 176.127 176.300 0.019 0.000 1.050 35 D CA 0.097 54.105 54.000 0.014 0.000 0.856 35 D CB 0.454 41.261 40.800 0.011 0.000 0.922 35 D HN 0.207 nan 8.370 nan 0.000 0.518 36 V N 1.664 121.588 119.914 0.016 0.000 2.461 36 V HA 0.071 4.185 4.120 -0.010 0.000 0.275 36 V C 0.149 176.256 176.094 0.021 0.000 1.047 36 V CA -0.684 61.626 62.300 0.017 0.000 0.955 36 V CB 1.662 33.482 31.823 -0.004 0.000 0.988 36 V HN -0.074 nan 8.190 nan 0.000 0.471 37 D N 3.499 123.919 120.400 0.034 0.000 2.347 37 D HA 0.219 4.853 4.640 -0.010 0.000 0.235 37 D C 0.974 177.298 176.300 0.040 0.000 1.149 37 D CA -0.160 53.868 54.000 0.047 0.000 0.850 37 D CB 1.622 42.465 40.800 0.071 0.000 1.061 37 D HN 0.682 nan 8.370 nan 0.000 0.487 38 T N -0.381 114.186 114.554 0.021 0.000 3.145 38 T HA 0.113 4.456 4.350 -0.010 0.000 0.255 38 T C 0.785 175.495 174.700 0.016 0.000 1.039 38 T CA -0.318 61.773 62.100 -0.014 0.000 0.928 38 T CB -0.533 68.293 68.868 -0.070 0.000 1.029 38 T HN 0.370 nan 8.240 nan 0.000 0.554 39 T N -0.100 114.492 114.554 0.063 0.000 2.926 39 T HA 0.305 4.648 4.350 -0.010 0.000 0.307 39 T C -0.883 173.922 174.700 0.174 0.000 1.059 39 T CA -0.732 61.399 62.100 0.051 0.000 1.122 39 T CB 0.668 69.499 68.868 -0.061 0.000 0.972 39 T HN 0.466 nan 8.240 nan 0.000 0.545 40 W N 3.796 125.064 121.300 -0.053 0.000 2.336 40 W HA 0.441 5.096 4.660 -0.009 0.000 0.315 40 W C -1.447 175.101 176.519 0.050 0.000 1.016 40 W CA -1.592 55.809 57.345 0.095 0.000 1.318 40 W CB 0.005 29.549 29.460 0.139 0.000 1.247 40 W HN 0.824 nan 8.180 nan 0.000 0.414 41 H N 6.617 125.775 119.070 0.147 0.000 2.641 41 H HA 0.444 4.993 4.556 -0.011 0.000 0.295 41 H C -0.257 174.978 175.328 -0.155 0.000 1.070 41 H CA -0.340 55.679 56.048 -0.048 0.000 1.257 41 H CB 1.106 30.882 29.762 0.023 0.000 1.393 41 H HN 0.445 nan 8.280 nan 0.000 0.464 42 I N 2.657 123.023 120.570 -0.340 0.000 2.466 42 I HA 0.232 4.396 4.170 -0.010 0.000 0.289 42 I C -0.081 175.927 176.117 -0.183 0.000 1.026 42 I CA -0.210 60.799 61.300 -0.484 0.000 1.078 42 I CB 0.937 38.352 38.000 -0.976 0.000 1.249 42 I HN 0.801 nan 8.210 nan 0.000 0.429 43 D N 4.944 125.299 120.400 -0.076 0.000 3.608 43 D HA -0.345 4.288 4.640 -0.010 0.000 0.152 43 D C 0.805 176.982 176.300 -0.205 0.000 0.971 43 D CA 2.191 56.151 54.000 -0.067 0.000 1.072 43 D CB -0.612 40.189 40.800 0.002 0.000 0.507 43 D HN 0.736 nan 8.370 nan 0.000 0.520 44 A N -1.076 121.461 122.820 -0.473 0.000 2.307 44 A HA 0.303 4.617 4.320 -0.010 0.000 0.218 44 A C -0.267 176.820 177.584 -0.829 0.000 1.228 44 A CA 0.289 51.942 52.037 -0.641 0.000 0.857 44 A CB -0.177 18.405 19.000 -0.698 0.000 0.897 44 A HN 0.342 nan 8.150 nan 0.000 0.495 45 Y N -0.461 119.678 120.300 -0.268 0.000 2.420 45 Y HA 0.571 5.115 4.550 -0.010 0.000 0.334 45 Y C 0.323 175.864 175.900 -0.599 0.000 1.094 45 Y CA -1.166 56.631 58.100 -0.505 0.000 1.126 45 Y CB 1.291 39.360 38.460 -0.652 0.000 1.217 45 Y HN 0.054 nan 8.280 nan 0.000 0.462 46 K N 3.155 123.213 120.400 -0.570 0.000 2.535 46 K HA 0.480 4.794 4.320 -0.010 0.000 0.253 46 K C -2.025 174.201 176.600 -0.624 0.000 0.953 46 K CA -0.393 55.562 56.287 -0.553 0.000 0.863 46 K CB 0.545 32.805 32.500 -0.400 0.000 1.111 46 K HN 0.510 nan 8.250 nan 0.000 0.431 47 F N 2.164 122.033 119.950 -0.135 0.000 2.399 47 F HA 0.201 4.722 4.527 -0.010 0.000 0.334 47 F C 1.318 177.114 175.800 -0.007 0.000 1.097 47 F CA -0.609 57.379 58.000 -0.020 0.000 1.076 47 F CB 1.309 40.364 39.000 0.091 0.000 1.162 47 F HN 0.573 nan 8.300 nan 0.000 0.495 48 D N 1.482 121.987 120.400 0.175 0.000 2.178 48 D HA -0.055 4.579 4.640 -0.010 0.000 0.201 48 D C 0.313 176.660 176.300 0.078 0.000 0.980 48 D CA 1.550 55.612 54.000 0.105 0.000 0.842 48 D CB 0.118 40.991 40.800 0.121 0.000 0.948 48 D HN 0.228 nan 8.370 nan 0.000 0.472 49 L N 0.573 121.840 121.223 0.073 0.000 2.362 49 L HA 0.318 4.652 4.340 -0.010 0.000 0.271 49 L C -2.238 174.505 176.870 -0.212 0.000 1.002 49 L CA -1.929 52.786 54.840 -0.208 0.000 0.818 49 L CB 2.861 44.751 42.059 -0.282 0.000 1.298 49 L HN -0.272 nan 8.230 nan 0.000 0.420 50 P HA 0.204 nan 4.420 nan 0.000 0.214 50 P C -1.063 175.853 177.300 -0.640 0.000 1.807 50 P CA 0.131 62.886 63.100 -0.575 0.000 0.921 50 P CB -0.247 31.130 31.700 -0.538 0.000 1.835 54 H N 1.916 120.995 119.070 0.016 0.000 2.886 54 H HA 0.222 4.773 4.556 -0.008 0.000 0.329 54 H C -1.851 173.477 175.328 0.000 0.000 1.044 54 H CA -0.452 55.615 56.048 0.031 0.000 1.456 54 H CB 0.811 30.639 29.762 0.110 0.000 1.464 54 H HN 0.281 nan 8.280 nan 0.000 0.573 55 P HA 0.054 nan 4.420 nan 0.000 0.231 55 P C -0.973 176.161 177.300 -0.277 0.000 1.811 55 P CA -0.132 62.767 63.100 -0.336 0.000 1.051 55 P CB 0.110 31.615 31.700 -0.325 0.000 1.951 56 S N 1.181 116.789 115.700 -0.153 0.000 2.532 56 S HA 0.287 4.751 4.470 -0.010 0.000 0.301 56 S C 0.998 175.428 174.600 -0.285 0.000 1.083 56 S CA -0.622 57.451 58.200 -0.211 0.000 1.025 56 S CB 1.026 63.994 63.200 -0.387 0.000 1.056 56 S HN 0.044 nan 8.310 nan 0.000 0.494 57 D N 3.022 123.298 120.400 -0.207 0.000 2.263 57 D HA -0.044 4.590 4.640 -0.010 0.000 0.208 57 D C 1.964 178.078 176.300 -0.311 0.000 0.971 57 D CA 1.229 55.176 54.000 -0.089 0.000 0.867 57 D CB -0.336 40.571 40.800 0.178 0.000 0.929 57 D HN 0.636 nan 8.370 nan 0.000 0.492 58 A N 0.375 122.654 122.820 -0.903 0.000 2.024 58 A HA -0.129 4.185 4.320 -0.010 0.000 0.220 58 A C 2.247 179.492 177.584 -0.564 0.000 1.164 58 A CA 0.985 52.345 52.037 -1.127 0.000 0.643 58 A CB -0.329 17.586 19.000 -1.808 0.000 0.806 58 A HN 0.226 nan 8.150 nan 0.000 0.451 59 L N -2.054 118.855 121.223 -0.524 0.000 2.347 59 L HA 0.219 4.553 4.340 -0.010 0.000 0.196 59 L C 1.719 178.178 176.870 -0.685 0.000 1.072 59 L CA 0.577 54.972 54.840 -0.741 0.000 0.817 59 L CB -0.250 41.311 42.059 -0.829 0.000 1.029 59 L HN 0.260 nan 8.230 nan 0.000 0.478 60 A N 1.352 123.996 122.820 -0.294 0.000 3.056 60 A HA 0.340 4.654 4.320 -0.010 0.000 0.274 60 A C 0.650 178.477 177.584 0.405 0.000 1.661 60 A CA -0.333 51.748 52.037 0.073 0.000 1.363 60 A CB -0.773 18.241 19.000 0.025 0.000 1.139 60 A HN 0.364 nan 8.150 nan 0.000 0.598 61 S N 0.851 116.761 115.700 0.348 0.000 2.600 61 S HA 0.342 4.806 4.470 -0.010 0.000 0.265 61 S C -1.800 173.043 174.600 0.406 0.000 1.325 61 S CA -0.884 57.516 58.200 0.334 0.000 1.002 61 S CB 0.477 63.766 63.200 0.149 0.000 0.921 61 S HN 0.258 nan 8.310 nan 0.000 0.554 62 P HA -0.103 nan 4.420 nan 0.000 0.216 62 P C 1.022 178.412 177.300 0.150 0.000 1.153 62 P CA 1.328 64.498 63.100 0.116 0.000 0.858 62 P CB -0.031 31.551 31.700 -0.196 0.000 0.789 63 E N -1.528 118.735 120.200 0.105 0.000 2.077 63 E HA -0.166 4.178 4.350 -0.010 0.000 0.193 63 E C 1.754 178.437 176.600 0.138 0.000 0.989 63 E CA 0.925 57.382 56.400 0.096 0.000 0.800 63 E CB -1.138 28.604 29.700 0.069 0.000 0.746 63 E HN 0.243 nan 8.360 nan 0.000 0.452 64 F N 0.630 120.626 119.950 0.077 0.000 2.102 64 F HA -0.208 4.313 4.527 -0.010 0.000 0.298 64 F C 1.994 177.841 175.800 0.078 0.000 1.105 64 F CA 1.041 59.084 58.000 0.073 0.000 1.239 64 F CB -0.247 38.798 39.000 0.075 0.000 0.991 64 F HN -0.153 nan 8.300 nan 0.000 0.474 65 V N 1.037 121.121 119.914 0.283 0.000 2.287 65 V HA -0.343 3.771 4.120 -0.010 0.000 0.248 65 V C 2.417 178.531 176.094 0.033 0.000 1.053 65 V CA 2.281 64.687 62.300 0.176 0.000 1.027 65 V CB -0.683 31.306 31.823 0.276 0.000 0.646 65 V HN 0.395 nan 8.190 nan 0.000 0.447 66 I N -0.603 119.997 120.570 0.051 0.000 2.179 66 I HA -0.148 4.015 4.170 -0.010 0.000 0.242 66 I C 1.646 177.739 176.117 -0.039 0.000 1.088 66 I CA 0.798 62.109 61.300 0.018 0.000 1.357 66 I CB -0.178 37.842 38.000 0.034 0.000 1.051 66 I HN 0.335 nan 8.210 nan 0.000 0.409 70 K N 0.315 120.729 120.400 0.023 0.000 2.103 70 K HA -0.046 4.267 4.320 -0.010 0.000 0.207 70 K C 2.022 178.654 176.600 0.054 0.000 1.048 70 K CA 1.200 57.504 56.287 0.028 0.000 0.930 70 K CB -0.000 32.504 32.500 0.007 0.000 0.716 70 K HN 0.166 nan 8.250 nan 0.000 0.444 71 Q N -0.740 119.102 119.800 0.070 0.000 2.444 71 Q HA 0.024 4.358 4.340 -0.010 0.000 0.206 71 Q C 1.078 177.249 176.000 0.285 0.000 0.948 71 Q CA 0.903 56.812 55.803 0.177 0.000 0.946 71 Q CB 1.018 29.841 28.738 0.141 0.000 1.027 71 Q HN 0.599 nan 8.270 nan 0.000 0.513 72 G N -0.735 108.180 108.800 0.191 0.000 2.184 72 G HA2 -0.175 3.778 3.960 -0.010 0.000 0.206 72 G HA3 -0.175 3.778 3.960 -0.010 0.000 0.206 72 G C 0.439 175.476 174.900 0.228 0.000 0.995 72 G CA -0.168 45.062 45.100 0.216 0.000 0.651 72 G HN 0.605 nan 8.290 nan 0.000 0.511 73 G N -0.915 107.980 108.800 0.158 0.000 2.795 73 G HA2 0.727 4.681 3.960 -0.010 0.000 0.267 73 G HA3 0.727 4.681 3.960 -0.010 0.000 0.267 73 G C -0.738 174.117 174.900 -0.075 0.000 1.362 73 G CA -0.467 44.679 45.100 0.078 0.000 1.048 73 G HN 0.996 nan 8.290 nan 0.000 0.547 74 L N 1.052 122.114 121.223 -0.268 0.000 2.294 74 L HA 0.685 5.019 4.340 -0.010 0.000 0.283 74 L C 0.604 177.396 176.870 -0.130 0.000 1.015 74 L CA -0.578 54.034 54.840 -0.381 0.000 0.831 74 L CB 0.842 42.492 42.059 -0.681 0.000 1.217 74 L HN 0.574 nan 8.230 nan 0.000 0.420 75 G N 4.701 113.461 108.800 -0.067 0.000 2.403 75 G HA2 0.519 4.472 3.960 -0.010 0.000 0.259 75 G HA3 0.519 4.472 3.960 -0.010 0.000 0.259 75 G C -1.064 173.827 174.900 -0.016 0.000 1.244 75 G CA -0.299 44.798 45.100 -0.005 0.000 0.849 75 G HN 0.536 nan 8.290 nan 0.000 0.532 76 V N 3.654 123.567 119.914 -0.001 0.000 2.531 76 V HA 0.414 4.528 4.120 -0.010 0.000 0.301 76 V C -0.060 175.961 176.094 -0.122 0.000 1.034 76 V CA -0.646 61.613 62.300 -0.068 0.000 0.865 76 V CB 1.642 33.414 31.823 -0.085 0.000 0.995 76 V HN 0.655 nan 8.190 nan 0.000 0.424 77 I N 3.422 123.857 120.570 -0.225 0.000 2.437 77 I HA 0.399 4.563 4.170 -0.010 0.000 0.298 77 I C 0.080 175.909 176.117 -0.480 0.000 0.984 77 I CA -0.467 60.541 61.300 -0.486 0.000 1.214 77 I CB 1.612 39.227 38.000 -0.641 0.000 1.365 77 I HN 0.551 nan 8.210 nan 0.000 0.469 78 N N 4.290 122.641 118.700 -0.582 0.000 2.406 78 N HA 0.278 5.012 4.740 -0.010 0.000 0.251 78 N C 0.557 175.800 175.510 -0.445 0.000 1.069 78 N CA -0.082 52.728 53.050 -0.400 0.000 0.947 78 N CB 1.620 39.942 38.487 -0.275 0.000 1.111 78 N HN 0.742 nan 8.380 nan 0.000 0.497 79 A N 3.803 126.456 122.820 -0.278 0.000 1.969 79 A HA -0.061 4.252 4.320 -0.010 0.000 0.218 79 A C 1.262 178.790 177.584 -0.095 0.000 1.169 79 A CA 1.206 53.138 52.037 -0.175 0.000 0.635 79 A CB -0.099 18.844 19.000 -0.094 0.000 0.810 79 A HN 0.801 nan 8.150 nan 0.000 0.445 80 E N -0.551 119.600 120.200 -0.081 0.000 2.465 80 E HA 0.213 4.557 4.350 -0.010 0.000 0.195 80 E C 1.153 177.737 176.600 -0.027 0.000 1.028 80 E CA 0.001 56.383 56.400 -0.031 0.000 0.899 80 E CB 0.417 30.114 29.700 -0.004 0.000 1.032 80 E HN 0.550 nan 8.360 nan 0.000 0.468 81 G N 0.742 109.505 108.800 -0.062 0.000 2.975 81 G HA2 0.088 4.042 3.960 -0.010 0.000 0.159 81 G HA3 0.088 4.042 3.960 -0.010 0.000 0.159 81 G C 0.855 175.643 174.900 -0.186 0.000 1.525 81 G CA -0.464 44.553 45.100 -0.138 0.000 1.075 81 G HN 0.049 nan 8.290 nan 0.000 0.574 82 L N -1.239 119.957 121.223 -0.045 0.000 2.376 82 L HA 0.036 4.370 4.340 -0.010 0.000 0.219 82 L C 2.626 179.655 176.870 0.264 0.000 1.133 82 L CA 0.133 55.052 54.840 0.133 0.000 0.816 82 L CB -0.276 41.910 42.059 0.212 0.000 0.933 82 L HN 0.398 nan 8.230 nan 0.000 0.449 83 W N 0.914 122.211 121.300 -0.005 0.000 2.318 83 W HA -0.137 4.516 4.660 -0.011 0.000 0.313 83 W C 2.430 178.943 176.519 -0.011 0.000 1.221 83 W CA 1.485 58.832 57.345 0.004 0.000 1.266 83 W CB -1.003 28.457 29.460 0.001 0.000 1.150 83 W HN 0.104 nan 8.180 nan 0.000 0.496 84 G N -1.141 107.784 108.800 0.208 0.000 3.042 84 G HA2 -0.021 3.933 3.960 -0.010 0.000 0.212 84 G HA3 -0.021 3.933 3.960 -0.010 0.000 0.212 84 G C 1.495 176.384 174.900 -0.019 0.000 1.166 84 G CA -0.089 45.059 45.100 0.081 0.000 0.767 84 G HN 0.197 nan 8.290 nan 0.000 0.546 85 R N -0.663 119.796 120.500 -0.068 0.000 2.254 85 R HA 0.191 4.525 4.340 -0.010 0.000 0.193 85 R C -0.256 175.677 176.300 -0.611 0.000 0.929 85 R CA 0.190 56.104 56.100 -0.309 0.000 1.038 85 R CB 0.394 30.496 30.300 -0.331 0.000 1.009 85 R HN 0.283 nan 8.270 nan 0.000 0.512 86 H N -1.080 117.990 119.070 -0.001 0.000 2.840 86 H HA 0.266 4.816 4.556 -0.010 0.000 0.340 86 H C 0.212 175.531 175.328 -0.015 0.000 1.004 86 H CA -0.388 55.656 56.048 -0.007 0.000 1.288 86 H CB 2.064 31.823 29.762 -0.005 0.000 1.607 86 H HN 0.025 nan 8.280 nan 0.000 0.522 87 A N 2.452 125.310 122.820 0.064 0.000 1.917 87 A HA -0.180 4.134 4.320 -0.010 0.000 0.219 87 A C 0.974 178.567 177.584 0.016 0.000 1.182 87 A CA 1.816 53.866 52.037 0.022 0.000 0.633 87 A CB -0.081 18.926 19.000 0.013 0.000 0.819 87 A HN 0.572 nan 8.150 nan 0.000 0.448 88 D N -0.340 120.084 120.400 0.040 0.000 2.473 88 D HA 0.312 4.945 4.640 -0.010 0.000 0.226 88 D C 0.743 177.055 176.300 0.020 0.000 1.089 88 D CA -0.492 53.516 54.000 0.014 0.000 0.883 88 D CB 0.949 41.755 40.800 0.009 0.000 1.029 88 D HN 0.055 nan 8.370 nan 0.000 0.517 89 L N 3.988 125.210 121.223 -0.003 0.000 2.056 89 L HA -0.077 4.257 4.340 -0.010 0.000 0.207 89 L C 1.231 178.107 176.870 0.011 0.000 1.078 89 L CA 1.861 56.705 54.840 0.006 0.000 0.749 89 L CB -0.253 41.768 42.059 -0.064 0.000 0.901 89 L HN 0.246 nan 8.230 nan 0.000 0.433 90 D N -0.514 119.885 120.400 -0.001 0.000 2.144 90 D HA -0.224 4.410 4.640 -0.010 0.000 0.199 90 D C 2.040 178.343 176.300 0.006 0.000 0.984 90 D CA 1.344 55.352 54.000 0.013 0.000 0.834 90 D CB -0.079 40.727 40.800 0.009 0.000 0.955 90 D HN 0.569 nan 8.370 nan 0.000 0.465 91 E N 0.592 120.787 120.200 -0.009 0.000 2.051 91 E HA -0.196 4.148 4.350 -0.010 0.000 0.192 91 E C 1.972 178.537 176.600 -0.059 0.000 0.991 91 E CA 1.145 57.530 56.400 -0.026 0.000 0.799 91 E CB -0.007 29.680 29.700 -0.022 0.000 0.748 91 E HN 0.176 nan 8.360 nan 0.000 0.449 92 A N 1.481 124.247 122.820 -0.089 0.000 1.877 92 A HA -0.175 4.139 4.320 -0.010 0.000 0.216 92 A C 2.162 179.692 177.584 -0.089 0.000 1.186 92 A CA 1.412 53.339 52.037 -0.183 0.000 0.620 92 A CB -0.553 18.272 19.000 -0.292 0.000 0.822 92 A HN 0.337 nan 8.150 nan 0.000 0.443 93 I N 0.107 120.685 120.570 0.014 0.000 2.208 93 I HA -0.277 3.887 4.170 -0.010 0.000 0.245 93 I C 2.965 179.096 176.117 0.024 0.000 1.097 93 I CA 1.526 62.886 61.300 0.102 0.000 1.363 93 I CB -1.660 36.442 38.000 0.170 0.000 1.051 93 I HN 0.379 nan 8.210 nan 0.000 0.413 94 A N 0.930 123.749 122.820 -0.002 0.000 1.908 94 A HA -0.245 4.069 4.320 -0.010 0.000 0.218 94 A C 2.348 179.889 177.584 -0.070 0.000 1.181 94 A CA 1.790 53.811 52.037 -0.026 0.000 0.627 94 A CB -0.565 18.427 19.000 -0.013 0.000 0.818 94 A HN 0.399 nan 8.150 nan 0.000 0.445 95 K N -0.505 119.842 120.400 -0.089 0.000 2.097 95 K HA -0.082 4.232 4.320 -0.010 0.000 0.206 95 K C 1.821 178.328 176.600 -0.155 0.000 1.049 95 K CA 1.431 57.651 56.287 -0.112 0.000 0.933 95 K CB -0.363 32.062 32.500 -0.124 0.000 0.717 95 K HN 0.343 nan 8.250 nan 0.000 0.442 96 V N 1.696 121.482 119.914 -0.213 0.000 2.358 96 V HA -0.232 3.882 4.120 -0.010 0.000 0.246 96 V C 2.163 178.076 176.094 -0.301 0.000 1.047 96 V CA 1.557 63.657 62.300 -0.333 0.000 1.035 96 V CB -0.417 31.031 31.823 -0.626 0.000 0.658 96 V HN 0.266 nan 8.190 nan 0.000 0.452 97 I N 0.553 120.949 120.570 -0.290 0.000 2.142 97 I HA -0.241 3.922 4.170 -0.010 0.000 0.240 97 I C 2.762 178.752 176.117 -0.212 0.000 1.078 97 I CA 1.551 62.602 61.300 -0.414 0.000 1.343 97 I CB -0.704 37.083 38.000 -0.356 0.000 1.046 97 I HN 0.289 nan 8.210 nan 0.000 0.405 98 A N 0.937 123.682 122.820 -0.124 0.000 1.892 98 A HA -0.271 4.043 4.320 -0.010 0.000 0.218 98 A C 2.546 180.093 177.584 -0.061 0.000 1.188 98 A CA 2.326 54.323 52.037 -0.067 0.000 0.631 98 A CB -1.028 17.937 19.000 -0.058 0.000 0.822 98 A HN 0.472 nan 8.150 nan 0.000 0.447 99 A N -1.802 120.969 122.820 -0.082 0.000 1.908 99 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 99 A C 2.175 179.728 177.584 -0.052 0.000 1.181 99 A CA 1.782 53.773 52.037 -0.075 0.000 0.627 99 A CB -0.820 18.120 19.000 -0.100 0.000 0.818 99 A HN 0.773 nan 8.150 nan 0.000 0.445 100 Y N 0.665 120.863 120.300 -0.170 0.000 2.163 100 Y HA -0.174 4.367 4.550 -0.014 0.000 0.288 100 Y C 2.299 178.164 175.900 -0.059 0.000 1.136 100 Y CA 2.232 60.257 58.100 -0.125 0.000 1.147 100 Y CB -0.214 38.139 38.460 -0.179 0.000 0.987 100 Y HN 0.479 nan 8.280 nan 0.000 0.509 101 E N -0.585 119.642 120.200 0.045 0.000 2.028 101 E HA -0.177 4.167 4.350 -0.010 0.000 0.191 101 E C 2.169 178.734 176.600 -0.058 0.000 0.988 101 E CA 1.599 58.014 56.400 0.025 0.000 0.799 101 E CB -0.125 29.627 29.700 0.086 0.000 0.755 101 E HN 0.397 nan 8.360 nan 0.000 0.447 102 E N -0.595 119.573 120.200 -0.053 0.000 2.107 102 E HA -0.032 4.312 4.350 -0.010 0.000 0.191 102 E C 1.604 178.155 176.600 -0.082 0.000 0.982 102 E CA 0.980 57.346 56.400 -0.057 0.000 0.809 102 E CB 0.126 29.799 29.700 -0.044 0.000 0.756 102 E HN 0.460 nan 8.360 nan 0.000 0.459 103 G N -0.671 108.064 108.800 -0.108 0.000 4.424 103 G HA2 0.440 4.393 3.960 -0.010 0.000 0.287 103 G HA3 0.440 4.393 3.960 -0.010 0.000 0.287 103 G C 0.239 175.047 174.900 -0.153 0.000 1.023 103 G CA 0.596 45.629 45.100 -0.112 0.000 0.790 103 G HN 0.669 nan 8.290 nan 0.000 0.468 104 D N 0.048 120.293 120.400 -0.259 0.000 3.841 104 D HA -0.270 4.363 4.640 -0.010 0.000 0.276 104 D C 1.366 177.515 176.300 -0.252 0.000 2.088 104 D CA 1.104 54.885 54.000 -0.364 0.000 1.152 104 D CB -1.055 39.613 40.800 -0.220 0.000 0.944 104 D HN 0.376 nan 8.370 nan 0.000 1.144 105 Q N -0.865 118.848 119.800 -0.144 0.000 2.291 105 Q HA 0.205 4.539 4.340 -0.010 0.000 0.205 105 Q C 3.013 179.001 176.000 -0.020 0.000 0.970 105 Q CA 1.743 57.562 55.803 0.027 0.000 0.876 105 Q CB -0.139 28.648 28.738 0.082 0.000 0.935 105 Q HN 1.077 nan 8.270 nan 0.000 0.455 106 A N 1.726 124.513 122.820 -0.055 0.000 1.855 106 A HA -0.061 4.253 4.320 -0.010 0.000 0.215 106 A C 2.386 179.933 177.584 -0.063 0.000 1.191 106 A CA 1.590 53.593 52.037 -0.057 0.000 0.613 106 A CB -0.717 18.249 19.000 -0.057 0.000 0.829 106 A HN 0.383 nan 8.150 nan 0.000 0.442 107 A N -0.305 122.472 122.820 -0.071 0.000 1.930 107 A HA 0.234 4.547 4.320 -0.010 0.000 0.217 107 A C 2.476 180.010 177.584 -0.084 0.000 1.175 107 A CA 1.906 53.899 52.037 -0.073 0.000 0.627 107 A CB -0.941 18.013 19.000 -0.077 0.000 0.815 107 A HN 0.987 nan 8.150 nan 0.000 0.443 108 A N -0.718 122.061 122.820 -0.070 0.000 1.858 108 A HA -0.104 4.210 4.320 -0.010 0.000 0.216 108 A C 2.319 179.808 177.584 -0.159 0.000 1.190 108 A CA 2.366 54.342 52.037 -0.101 0.000 0.617 108 A CB -1.424 17.585 19.000 0.016 0.000 0.827 108 A HN 0.413 nan 8.150 nan 0.000 0.443 109 T N -0.634 113.851 114.554 -0.114 0.000 2.665 109 T HA -0.215 4.129 4.350 -0.010 0.000 0.268 109 T C 2.072 176.702 174.700 -0.117 0.000 1.035 109 T CA 1.816 63.843 62.100 -0.123 0.000 1.151 109 T CB -0.276 68.540 68.868 -0.087 0.000 0.862 109 T HN 0.577 nan 8.240 nan 0.000 0.438 110 R N 0.360 120.805 120.500 -0.091 0.000 2.081 110 R HA -0.117 4.217 4.340 -0.010 0.000 0.235 110 R C 2.445 178.697 176.300 -0.081 0.000 1.131 110 R CA 1.816 57.872 56.100 -0.073 0.000 0.960 110 R CB -0.506 29.759 30.300 -0.058 0.000 0.856 110 R HN 0.299 nan 8.270 nan 0.000 0.436 111 T N 1.218 115.707 114.554 -0.107 0.000 2.777 111 T HA -0.080 4.264 4.350 -0.010 0.000 0.266 111 T C 1.777 176.399 174.700 -0.130 0.000 1.040 111 T CA 1.252 63.282 62.100 -0.117 0.000 1.141 111 T CB -0.117 68.663 68.868 -0.146 0.000 0.868 111 T HN 0.155 nan 8.240 nan 0.000 0.444 112 L N 0.728 121.833 121.223 -0.197 0.000 2.042 112 L HA -0.188 4.146 4.340 -0.010 0.000 0.210 112 L C 2.938 179.751 176.870 -0.095 0.000 1.076 112 L CA 1.492 56.207 54.840 -0.208 0.000 0.749 112 L CB -0.540 41.286 42.059 -0.389 0.000 0.893 112 L HN 0.330 nan 8.230 nan 0.000 0.432 113 Q N -0.595 119.145 119.800 -0.099 0.000 2.077 113 Q HA -0.236 4.098 4.340 -0.010 0.000 0.206 113 Q C 2.308 178.315 176.000 0.013 0.000 0.989 113 Q CA 2.228 58.002 55.803 -0.048 0.000 0.853 113 Q CB -0.144 28.566 28.738 -0.046 0.000 0.907 113 Q HN 0.406 nan 8.270 nan 0.000 0.418 114 E N 0.523 120.726 120.200 0.006 0.000 2.051 114 E HA -0.139 4.205 4.350 -0.010 0.000 0.192 114 E C 2.028 178.682 176.600 0.091 0.000 0.991 114 E CA 0.938 57.357 56.400 0.031 0.000 0.799 114 E CB -0.460 29.244 29.700 0.007 0.000 0.748 114 E HN 0.390 nan 8.360 nan 0.000 0.449 115 L N -0.027 121.259 121.223 0.105 0.000 2.046 115 L HA -0.166 4.168 4.340 -0.010 0.000 0.208 115 L C 2.667 179.735 176.870 0.331 0.000 1.077 115 L CA 1.576 56.547 54.840 0.217 0.000 0.747 115 L CB -0.586 41.495 42.059 0.036 0.000 0.896 115 L HN 0.420 nan 8.230 nan 0.000 0.432 116 H N -0.882 118.246 119.070 0.096 0.000 2.495 116 H HA 0.015 4.566 4.556 -0.010 0.000 0.287 116 H C 2.145 177.489 175.328 0.026 0.000 1.033 116 H CA 0.775 56.863 56.048 0.068 0.000 1.307 116 H CB 0.347 30.126 29.762 0.029 0.000 1.401 116 H HN 0.367 nan 8.280 nan 0.000 0.555 117 A N 1.341 124.234 122.820 0.122 0.000 2.119 117 A HA 0.182 4.496 4.320 -0.010 0.000 0.217 117 A C 1.509 179.102 177.584 0.015 0.000 1.153 117 A CA 0.478 52.543 52.037 0.046 0.000 0.692 117 A CB -0.247 18.771 19.000 0.030 0.000 0.799 117 A HN 0.308 nan 8.150 nan 0.000 0.458 118 A N 1.384 124.209 122.820 0.008 0.000 2.498 118 A HA 0.482 4.796 4.320 -0.010 0.000 0.239 118 A C -2.061 175.462 177.584 -0.102 0.000 1.068 118 A CA -1.070 50.924 52.037 -0.073 0.000 0.766 118 A CB -0.302 18.577 19.000 -0.201 0.000 1.003 118 A HN 0.316 nan 8.150 nan 0.000 0.497 119 P HA 0.081 nan 4.420 nan 0.000 0.269 119 P C -0.467 176.781 177.300 -0.087 0.000 1.209 119 P CA -0.045 63.012 63.100 -0.071 0.000 0.776 119 P CB 0.534 32.202 31.700 -0.054 0.000 0.876 120 L N 2.783 123.971 121.223 -0.058 0.000 2.313 120 L HA 0.198 4.532 4.340 -0.010 0.000 0.282 120 L C 0.331 177.182 176.870 -0.031 0.000 1.092 120 L CA -0.266 54.547 54.840 -0.045 0.000 0.831 120 L CB 0.194 42.237 42.059 -0.026 0.000 1.159 120 L HN 0.300 nan 8.230 nan 0.000 0.442 121 D N 3.088 123.471 120.400 -0.029 0.000 2.396 121 D HA 0.057 4.691 4.640 -0.010 0.000 0.225 121 D C 1.252 177.556 176.300 0.007 0.000 1.121 121 D CA -0.165 53.825 54.000 -0.015 0.000 0.853 121 D CB 1.620 42.406 40.800 -0.023 0.000 1.043 121 D HN 0.698 nan 8.370 nan 0.000 0.500 122 T N 0.448 115.009 114.554 0.010 0.000 2.833 122 T HA -0.151 4.192 4.350 -0.010 0.000 0.269 122 T C 1.521 176.239 174.700 0.030 0.000 1.054 122 T CA 1.022 63.136 62.100 0.024 0.000 1.135 122 T CB -0.070 68.810 68.868 0.020 0.000 0.869 122 T HN 0.234 nan 8.240 nan 0.000 0.466 123 E N 0.905 121.117 120.200 0.020 0.000 2.072 123 E HA 0.055 4.399 4.350 -0.010 0.000 0.191 123 E C 2.130 178.744 176.600 0.023 0.000 0.985 123 E CA 0.884 57.296 56.400 0.020 0.000 0.801 123 E CB -0.780 28.927 29.700 0.010 0.000 0.750 123 E HN 0.571 nan 8.360 nan 0.000 0.452 124 L N 0.473 121.708 121.223 0.019 0.000 2.027 124 L HA -0.004 4.330 4.340 -0.010 0.000 0.206 124 L C 2.319 179.220 176.870 0.052 0.000 1.074 124 L CA 1.658 56.509 54.840 0.018 0.000 0.745 124 L CB -0.730 41.332 42.059 0.006 0.000 0.898 124 L HN 0.284 nan 8.230 nan 0.000 0.433 125 L N -0.827 120.449 121.223 0.088 0.000 2.012 125 L HA -0.194 4.139 4.340 -0.010 0.000 0.210 125 L C 2.453 179.424 176.870 0.167 0.000 1.073 125 L CA 2.231 57.173 54.840 0.170 0.000 0.748 125 L CB -0.979 41.161 42.059 0.136 0.000 0.891 125 L HN 0.325 nan 8.230 nan 0.000 0.431 126 S N -0.690 115.070 115.700 0.100 0.000 2.382 126 S HA -0.237 4.226 4.470 -0.010 0.000 0.228 126 S C 1.851 176.495 174.600 0.072 0.000 1.027 126 S CA 1.362 59.612 58.200 0.084 0.000 0.991 126 S CB -0.373 62.860 63.200 0.055 0.000 0.823 126 S HN 0.632 nan 8.310 nan 0.000 0.469 127 E N 1.237 121.465 120.200 0.046 0.000 2.077 127 E HA -0.170 4.174 4.350 -0.010 0.000 0.193 127 E C 2.211 178.811 176.600 0.000 0.000 0.989 127 E CA 0.919 57.329 56.400 0.016 0.000 0.800 127 E CB 0.013 29.709 29.700 -0.007 0.000 0.746 127 E HN 0.404 nan 8.360 nan 0.000 0.452 128 R N 0.043 120.540 120.500 -0.006 0.000 2.073 128 R HA -0.034 4.300 4.340 -0.010 0.000 0.229 128 R C 2.552 178.903 176.300 0.086 0.000 1.120 128 R CA 1.230 57.254 56.100 -0.128 0.000 0.967 128 R CB -0.270 29.763 30.300 -0.445 0.000 0.862 128 R HN 0.295 nan 8.270 nan 0.000 0.436 129 I N 0.937 121.677 120.570 0.284 0.000 2.208 129 I HA -0.277 3.886 4.170 -0.010 0.000 0.245 129 I C 2.606 178.813 176.117 0.149 0.000 1.097 129 I CA 1.267 62.741 61.300 0.291 0.000 1.363 129 I CB -0.428 37.699 38.000 0.213 0.000 1.051 129 I HN 0.187 nan 8.210 nan 0.000 0.413 130 A N 0.024 122.899 122.820 0.091 0.000 1.940 130 A HA -0.300 4.014 4.320 -0.010 0.000 0.219 130 A C 2.325 179.934 177.584 0.042 0.000 1.176 130 A CA 1.899 53.968 52.037 0.055 0.000 0.631 130 A CB -0.707 18.314 19.000 0.034 0.000 0.814 130 A HN 0.541 nan 8.150 nan 0.000 0.446 131 Q N -0.189 119.627 119.800 0.028 0.000 2.084 131 Q HA -0.145 4.189 4.340 -0.010 0.000 0.202 131 Q C 1.960 177.985 176.000 0.040 0.000 0.978 131 Q CA 2.108 57.917 55.803 0.010 0.000 0.844 131 Q CB -0.215 28.500 28.738 -0.038 0.000 0.898 131 Q HN 0.446 nan 8.270 nan 0.000 0.426 132 V N 0.912 120.877 119.914 0.085 0.000 2.270 132 V HA -0.260 3.854 4.120 -0.010 0.000 0.245 132 V C 2.532 178.669 176.094 0.071 0.000 1.043 132 V CA 2.153 64.516 62.300 0.105 0.000 1.014 132 V CB -0.828 31.104 31.823 0.181 0.000 0.645 132 V HN 0.404 nan 8.190 nan 0.000 0.447 133 R N 0.291 120.832 120.500 0.069 0.000 2.096 133 R HA -0.235 4.099 4.340 -0.010 0.000 0.240 133 R C 1.956 178.278 176.300 0.037 0.000 1.139 133 R CA 2.307 58.437 56.100 0.049 0.000 0.952 133 R CB -0.481 29.848 30.300 0.048 0.000 0.854 133 R HN 0.493 nan 8.270 nan 0.000 0.436 134 D N -0.195 120.225 120.400 0.033 0.000 2.351 134 D HA -0.105 4.529 4.640 -0.010 0.000 0.216 134 D C 1.797 178.110 176.300 0.022 0.000 0.968 134 D CA 1.379 55.393 54.000 0.024 0.000 0.899 134 D CB -0.032 40.779 40.800 0.018 0.000 0.907 134 D HN 0.375 nan 8.370 nan 0.000 0.514 135 S N -0.902 114.813 115.700 0.026 0.000 2.453 135 S HA 0.086 4.550 4.470 -0.010 0.000 0.231 135 S C 1.902 176.516 174.600 0.022 0.000 1.005 135 S CA 1.064 59.278 58.200 0.023 0.000 0.949 135 S CB 0.104 63.321 63.200 0.028 0.000 0.774 135 S HN 0.305 nan 8.310 nan 0.000 0.510 136 G N 0.458 109.273 108.800 0.025 0.000 2.195 136 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.246 136 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.246 136 G C -0.114 174.802 174.900 0.027 0.000 0.984 136 G CA 0.166 45.280 45.100 0.024 0.000 0.633 136 G HN 0.529 nan 8.290 nan 0.000 0.525 137 E N 0.513 120.731 120.200 0.030 0.000 2.374 137 E HA 0.397 4.741 4.350 -0.010 0.000 0.260 137 E C 1.061 177.677 176.600 0.026 0.000 1.101 137 E CA -0.648 55.774 56.400 0.035 0.000 0.907 137 E CB 0.671 30.394 29.700 0.039 0.000 1.014 137 E HN 0.216 nan 8.360 nan 0.000 0.427 138 I N 1.690 122.272 120.570 0.020 0.000 2.618 138 I HA -0.029 4.135 4.170 -0.010 0.000 0.284 138 I C 0.271 176.363 176.117 -0.042 0.000 1.146 138 I CA -0.138 61.133 61.300 -0.050 0.000 1.425 138 I CB 0.036 37.963 38.000 -0.123 0.000 1.383 138 I HN 0.078 nan 8.210 nan 0.000 0.562 139 V N 6.726 126.610 119.914 -0.051 0.000 2.348 139 V HA 0.538 4.652 4.120 -0.010 0.000 0.270 139 V C 0.533 176.593 176.094 -0.057 0.000 1.037 139 V CA -0.615 61.672 62.300 -0.022 0.000 0.872 139 V CB 0.918 32.747 31.823 0.011 0.000 1.002 139 V HN 0.868 nan 8.190 nan 0.000 0.464 140 A N 5.334 128.116 122.820 -0.062 0.000 2.303 140 A HA 0.869 5.183 4.320 -0.010 0.000 0.320 140 A C -0.785 176.750 177.584 -0.081 0.000 1.192 140 A CA -0.517 51.474 52.037 -0.075 0.000 0.821 140 A CB 1.515 20.461 19.000 -0.091 0.000 1.188 140 A HN 0.626 nan 8.150 nan 0.000 0.492 141 V N 3.380 123.249 119.914 -0.075 0.000 2.531 141 V HA 0.491 4.604 4.120 -0.010 0.000 0.301 141 V C 0.069 176.109 176.094 -0.089 0.000 1.034 141 V CA -0.869 61.368 62.300 -0.105 0.000 0.865 141 V CB 1.662 33.437 31.823 -0.080 0.000 0.995 141 V HN 0.966 nan 8.190 nan 0.000 0.424 142 R N 3.826 124.249 120.500 -0.129 0.000 2.349 142 R HA 0.707 5.040 4.340 -0.010 0.000 0.299 142 R C -0.944 175.304 176.300 -0.087 0.000 1.027 142 R CA -0.075 55.963 56.100 -0.105 0.000 0.958 142 R CB 1.622 31.837 30.300 -0.142 0.000 1.047 142 R HN 0.705 nan 8.270 nan 0.000 0.468 143 V N 0.543 120.429 119.914 -0.047 0.000 2.914 143 V HA 0.595 4.708 4.120 -0.010 0.000 0.314 143 V C -0.020 176.060 176.094 -0.025 0.000 1.084 143 V CA -0.945 61.336 62.300 -0.031 0.000 0.963 143 V CB 1.782 33.600 31.823 -0.008 0.000 1.025 143 V HN 0.872 nan 8.190 nan 0.000 0.432 144 S N 1.975 117.661 115.700 -0.023 0.000 2.592 144 S HA 0.486 4.950 4.470 -0.010 0.000 0.271 144 S C -1.734 172.845 174.600 -0.036 0.000 1.326 144 S CA -0.745 57.445 58.200 -0.017 0.000 1.024 144 S CB 0.996 64.193 63.200 -0.005 0.000 0.921 144 S HN 0.703 nan 8.310 nan 0.000 0.527 145 P HA -0.116 nan 4.420 nan 0.000 0.215 145 P C 1.366 178.600 177.300 -0.110 0.000 1.153 145 P CA 1.216 64.275 63.100 -0.068 0.000 0.853 145 P CB -0.035 31.633 31.700 -0.055 0.000 0.788 146 Q N -0.267 119.476 119.800 -0.094 0.000 2.077 146 Q HA -0.180 4.154 4.340 -0.010 0.000 0.206 146 Q C 1.155 177.094 176.000 -0.101 0.000 0.989 146 Q CA 1.932 57.673 55.803 -0.103 0.000 0.853 146 Q CB -1.034 27.671 28.738 -0.056 0.000 0.907 146 Q HN 0.432 nan 8.270 nan 0.000 0.418 147 N N -0.998 117.653 118.700 -0.081 0.000 2.234 147 N HA 0.095 4.828 4.740 -0.010 0.000 0.227 147 N C 0.854 176.308 175.510 -0.094 0.000 1.151 147 N CA -0.079 52.924 53.050 -0.078 0.000 0.865 147 N CB 0.860 39.319 38.487 -0.045 0.000 1.066 147 N HN -0.025 nan 8.380 nan 0.000 0.515 148 V N 1.239 121.071 119.914 -0.136 0.000 2.332 148 V HA -0.255 3.859 4.120 -0.010 0.000 0.248 148 V C 2.069 178.024 176.094 -0.231 0.000 1.055 148 V CA 1.940 64.150 62.300 -0.150 0.000 1.038 148 V CB -0.152 31.567 31.823 -0.174 0.000 0.651 148 V HN 0.303 nan 8.190 nan 0.000 0.450 149 R N -0.421 119.842 120.500 -0.394 0.000 2.096 149 R HA -0.172 4.162 4.340 -0.010 0.000 0.235 149 R C 2.142 178.402 176.300 -0.067 0.000 1.127 149 R CA 1.942 57.829 56.100 -0.354 0.000 0.968 149 R CB -0.253 29.847 30.300 -0.333 0.000 0.861 149 R HN 0.603 nan 8.270 nan 0.000 0.440 150 E N 0.255 120.419 120.200 -0.060 0.000 2.051 150 E HA -0.062 4.281 4.350 -0.010 0.000 0.189 150 E C 1.828 178.437 176.600 0.016 0.000 0.979 150 E CA 0.822 57.214 56.400 -0.013 0.000 0.803 150 E CB 0.043 29.729 29.700 -0.024 0.000 0.761 150 E HN 0.146 nan 8.360 nan 0.000 0.451 151 I N 0.861 121.436 120.570 0.009 0.000 2.584 151 I HA 0.039 4.203 4.170 -0.010 0.000 0.255 151 I C 2.228 178.378 176.117 0.054 0.000 1.145 151 I CA 0.808 62.121 61.300 0.023 0.000 1.462 151 I CB -1.424 36.578 38.000 0.003 0.000 1.102 151 I HN 0.030 nan 8.210 nan 0.000 0.433 152 A N 2.252 125.131 122.820 0.098 0.000 1.892 152 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 152 A C 0.114 177.769 177.584 0.118 0.000 1.188 152 A CA 1.979 54.106 52.037 0.150 0.000 0.631 152 A CB -2.079 17.123 19.000 0.337 0.000 0.822 152 A HN 0.292 nan 8.150 nan 0.000 0.447 153 P HA -0.077 nan 4.420 nan 0.000 0.218 153 P C 1.300 178.632 177.300 0.054 0.000 1.149 153 P CA 0.805 63.953 63.100 0.080 0.000 0.817 153 P CB -0.117 31.637 31.700 0.089 0.000 0.785 154 I N -0.465 120.136 120.570 0.052 0.000 2.202 154 I HA -0.190 3.974 4.170 -0.010 0.000 0.242 154 I C 2.298 178.439 176.117 0.041 0.000 1.091 154 I CA 1.416 62.740 61.300 0.041 0.000 1.368 154 I CB -0.828 37.194 38.000 0.036 0.000 1.058 154 I HN -0.112 nan 8.210 nan 0.000 0.410 155 V N -1.219 118.719 119.914 0.041 0.000 2.667 155 V HA -0.124 3.989 4.120 -0.010 0.000 0.252 155 V C 2.160 178.274 176.094 0.033 0.000 1.065 155 V CA 1.235 63.557 62.300 0.036 0.000 1.083 155 V CB -0.649 31.186 31.823 0.020 0.000 0.692 155 V HN 0.311 nan 8.190 nan 0.000 0.468 156 I N 0.546 121.136 120.570 0.033 0.000 2.202 156 I HA -0.182 3.982 4.170 -0.010 0.000 0.242 156 I C 2.908 179.040 176.117 0.026 0.000 1.091 156 I CA 1.957 63.272 61.300 0.025 0.000 1.368 156 I CB -0.497 37.513 38.000 0.017 0.000 1.058 156 I HN 0.334 nan 8.210 nan 0.000 0.410 157 K N 1.161 121.578 120.400 0.028 0.000 2.103 157 K HA -0.141 4.172 4.320 -0.010 0.000 0.207 157 K C 2.050 178.668 176.600 0.031 0.000 1.048 157 K CA 1.387 57.690 56.287 0.027 0.000 0.930 157 K CB -0.708 31.808 32.500 0.027 0.000 0.716 157 K HN 0.496 nan 8.250 nan 0.000 0.444 158 A N -1.228 121.615 122.820 0.038 0.000 2.168 158 A HA 0.303 4.617 4.320 -0.010 0.000 0.215 158 A C 1.803 179.415 177.584 0.047 0.000 1.152 158 A CA 1.465 53.529 52.037 0.046 0.000 0.716 158 A CB -0.463 18.574 19.000 0.061 0.000 0.794 158 A HN 1.180 nan 8.150 nan 0.000 0.465 159 G N -2.896 105.927 108.800 0.040 0.000 2.370 159 G HA2 0.264 4.218 3.960 -0.010 0.000 0.174 159 G HA3 0.264 4.218 3.960 -0.010 0.000 0.174 159 G C 0.309 175.228 174.900 0.032 0.000 1.002 159 G CA -0.048 45.074 45.100 0.037 0.000 0.730 159 G HN 1.355 nan 8.290 nan 0.000 0.497 160 A N 0.708 123.544 122.820 0.027 0.000 2.548 160 A HA 0.469 4.783 4.320 -0.010 0.000 0.247 160 A C 1.133 178.725 177.584 0.014 0.000 1.067 160 A CA 1.090 53.134 52.037 0.013 0.000 0.757 160 A CB 0.236 19.241 19.000 0.008 0.000 0.996 160 A HN 0.214 nan 8.150 nan 0.000 0.504 161 D N 1.017 121.416 120.400 -0.002 0.000 2.301 161 D HA 0.116 4.750 4.640 -0.010 0.000 0.206 161 D C 0.254 176.566 176.300 0.019 0.000 0.979 161 D CA 0.851 54.861 54.000 0.017 0.000 0.874 161 D CB 0.287 41.063 40.800 -0.040 0.000 0.968 161 D HN 0.491 nan 8.370 nan 0.000 0.510 162 L N 0.827 122.034 121.223 -0.026 0.000 2.455 162 L HA 0.382 4.716 4.340 -0.010 0.000 0.264 162 L C -1.853 175.011 176.870 -0.009 0.000 0.968 162 L CA -0.891 53.943 54.840 -0.010 0.000 0.827 162 L CB 2.557 44.584 42.059 -0.054 0.000 1.317 162 L HN -0.232 nan 8.230 nan 0.000 0.407 163 L N 5.113 126.343 121.223 0.011 0.000 2.296 163 L HA 0.611 4.945 4.340 -0.010 0.000 0.286 163 L C -1.124 175.759 176.870 0.021 0.000 1.023 163 L CA -0.198 54.653 54.840 0.018 0.000 0.812 163 L CB 1.779 43.864 42.059 0.043 0.000 1.223 163 L HN 0.360 nan 8.230 nan 0.000 0.421 164 V N 6.966 126.882 119.914 0.004 0.000 2.357 164 V HA 0.406 4.520 4.120 -0.010 0.000 0.284 164 V C 0.101 176.199 176.094 0.006 0.000 1.018 164 V CA -0.369 61.932 62.300 0.002 0.000 0.841 164 V CB 1.319 33.125 31.823 -0.029 0.000 0.991 164 V HN 0.574 nan 8.190 nan 0.000 0.437 165 I N 5.278 125.864 120.570 0.026 0.000 2.307 165 I HA 0.448 4.612 4.170 -0.010 0.000 0.287 165 I C -0.027 176.098 176.117 0.013 0.000 1.054 165 I CA 0.056 61.370 61.300 0.024 0.000 1.218 165 I CB 0.874 38.902 38.000 0.047 0.000 1.398 165 I HN 0.625 nan 8.210 nan 0.000 0.475 166 Q N 4.987 124.786 119.800 -0.002 0.000 2.292 166 Q HA 0.667 5.001 4.340 -0.010 0.000 0.270 166 Q C -0.849 175.160 176.000 0.015 0.000 1.024 166 Q CA -0.567 55.239 55.803 0.005 0.000 0.768 166 Q CB 2.506 31.232 28.738 -0.019 0.000 1.250 166 Q HN 0.784 nan 8.270 nan 0.000 0.447 167 G N 0.040 108.860 108.800 0.033 0.000 2.714 167 G HA2 0.331 4.284 3.960 -0.010 0.000 0.292 167 G HA3 0.331 4.284 3.960 -0.010 0.000 0.292 167 G C 0.695 175.633 174.900 0.064 0.000 1.308 167 G CA -0.028 45.100 45.100 0.047 0.000 0.964 167 G HN 0.659 nan 8.290 nan 0.000 0.484 168 T N -2.237 112.359 114.554 0.071 0.000 2.881 168 T HA 0.016 4.360 4.350 -0.010 0.000 0.270 168 T C 0.607 175.341 174.700 0.057 0.000 1.068 168 T CA 1.174 63.316 62.100 0.071 0.000 1.131 168 T CB -0.137 68.771 68.868 0.066 0.000 0.871 168 T HN 0.521 nan 8.240 nan 0.000 0.479 169 L N -0.298 120.956 121.223 0.052 0.000 2.493 169 L HA 0.722 5.055 4.340 -0.010 0.000 0.265 169 L C -1.541 175.357 176.870 0.047 0.000 0.954 169 L CA -0.966 53.902 54.840 0.047 0.000 0.844 169 L CB 2.320 44.407 42.059 0.045 0.000 1.302 169 L HN 0.301 nan 8.230 nan 0.000 0.405 170 I N 2.717 123.314 120.570 0.045 0.000 2.828 170 I HA 0.758 4.922 4.170 -0.010 0.000 0.302 170 I C -0.784 175.365 176.117 0.053 0.000 1.101 170 I CA -0.198 61.129 61.300 0.045 0.000 1.031 170 I CB 2.376 40.397 38.000 0.034 0.000 1.231 170 I HN 0.803 nan 8.210 nan 0.000 0.427 171 S N 4.380 120.120 115.700 0.068 0.000 2.599 171 S HA 0.664 5.127 4.470 -0.010 0.000 0.294 171 S C 0.479 175.122 174.600 0.071 0.000 1.094 171 S CA -0.133 58.111 58.200 0.074 0.000 0.931 171 S CB 1.796 65.047 63.200 0.084 0.000 1.093 171 S HN 0.791 nan 8.310 nan 0.000 0.488 172 A N 0.920 123.784 122.820 0.073 0.000 1.898 172 A HA 0.359 4.672 4.320 -0.010 0.000 0.216 172 A C 1.233 178.848 177.584 0.053 0.000 1.181 172 A CA 1.535 53.609 52.037 0.061 0.000 0.620 172 A CB -1.338 17.706 19.000 0.072 0.000 0.819 172 A HN 1.332 nan 8.150 nan 0.000 0.442 173 E N -0.694 119.535 120.200 0.050 0.000 2.171 173 E HA 0.563 4.906 4.350 -0.010 0.000 0.271 173 E C -1.014 175.637 176.600 0.084 0.000 0.916 173 E CA -0.557 55.869 56.400 0.044 0.000 0.774 173 E CB 0.504 30.200 29.700 -0.007 0.000 1.128 173 E HN 0.681 nan 8.360 nan 0.000 0.403 174 H N -0.113 118.953 119.070 -0.006 0.000 2.600 174 H HA 0.639 5.189 4.556 -0.011 0.000 0.357 174 H C -1.222 174.101 175.328 -0.009 0.000 1.106 174 H CA -0.665 55.379 56.048 -0.006 0.000 1.193 174 H CB 1.851 31.608 29.762 -0.008 0.000 1.594 174 H HN 0.438 nan 8.280 nan 0.000 0.526 175 V N 3.792 123.428 119.914 -0.463 0.000 2.370 175 V HA 0.497 4.610 4.120 -0.010 0.000 0.283 175 V C 0.510 176.424 176.094 -0.301 0.000 1.023 175 V CA -0.002 62.148 62.300 -0.250 0.000 0.857 175 V CB 0.289 32.004 31.823 -0.180 0.000 0.985 175 V HN 0.997 nan 8.190 nan 0.000 0.443 176 N N 2.273 120.966 118.700 -0.012 0.000 2.592 176 N HA 0.930 5.664 4.740 -0.010 0.000 0.292 176 N C -0.115 175.415 175.510 0.033 0.000 1.260 176 N CA 0.031 53.135 53.050 0.091 0.000 0.910 176 N CB 1.961 40.560 38.487 0.186 0.000 1.257 176 N HN 0.767 nan 8.380 nan 0.000 0.569 184 L N 1.318 122.591 121.223 0.083 0.000 2.131 184 L HA 0.177 4.511 4.340 -0.010 0.000 0.210 184 L C 2.392 179.354 176.870 0.153 0.000 1.092 184 L CA 2.833 57.751 54.840 0.129 0.000 0.759 184 L CB -0.495 41.615 42.059 0.084 0.000 0.903 184 L HN 0.777 nan 8.230 nan 0.000 0.435 185 K N -0.856 119.603 120.400 0.098 0.000 2.026 185 K HA -0.235 4.078 4.320 -0.010 0.000 0.208 185 K C 2.228 178.877 176.600 0.081 0.000 1.048 185 K CA 1.697 58.032 56.287 0.079 0.000 0.929 185 K CB -0.194 32.340 32.500 0.057 0.000 0.713 185 K HN 0.308 nan 8.250 nan 0.000 0.439 186 E N 0.035 120.290 120.200 0.091 0.000 2.077 186 E HA -0.201 4.143 4.350 -0.010 0.000 0.193 186 E C 1.702 178.361 176.600 0.099 0.000 0.989 186 E CA 1.416 57.865 56.400 0.082 0.000 0.800 186 E CB -0.598 29.152 29.700 0.083 0.000 0.746 186 E HN 0.506 nan 8.360 nan 0.000 0.452 187 F N 0.793 120.751 119.950 0.013 0.000 2.075 187 F HA -0.003 4.517 4.527 -0.011 0.000 0.297 187 F C 2.247 178.055 175.800 0.014 0.000 1.113 187 F CA 2.116 60.123 58.000 0.011 0.000 1.218 187 F CB -0.466 38.539 39.000 0.009 0.000 0.984 187 F HN 0.162 nan 8.300 nan 0.000 0.472 188 I N 0.231 120.806 120.570 0.009 0.000 2.208 188 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 188 I C 2.709 178.758 176.117 -0.114 0.000 1.097 188 I CA 1.507 62.758 61.300 -0.082 0.000 1.363 188 I CB -1.365 36.666 38.000 0.051 0.000 1.051 188 I HN 0.342 nan 8.210 nan 0.000 0.413 189 G N 0.365 109.135 108.800 -0.050 0.000 2.462 189 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.220 189 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.220 189 G C 1.754 176.608 174.900 -0.076 0.000 1.121 189 G CA 1.104 46.181 45.100 -0.039 0.000 0.758 189 G HN 0.529 nan 8.290 nan 0.000 0.559 190 S N -0.368 115.253 115.700 -0.131 0.000 2.461 190 S HA 0.248 4.712 4.470 -0.010 0.000 0.228 190 S C 1.095 175.585 174.600 -0.184 0.000 1.005 190 S CA -0.250 57.865 58.200 -0.142 0.000 0.942 190 S CB -0.192 62.922 63.200 -0.145 0.000 0.776 190 S HN 0.204 nan 8.310 nan 0.000 0.514 191 L N 1.853 122.923 121.223 -0.255 0.000 2.418 191 L HA 0.336 4.670 4.340 -0.010 0.000 0.265 191 L C 0.461 177.263 176.870 -0.112 0.000 1.143 191 L CA -0.495 54.213 54.840 -0.219 0.000 0.809 191 L CB 0.422 42.315 42.059 -0.276 0.000 1.124 191 L HN 0.103 nan 8.230 nan 0.000 0.456 192 D N 0.738 121.091 120.400 -0.077 0.000 2.342 192 D HA 0.111 4.745 4.640 -0.010 0.000 0.221 192 D C -0.039 176.250 176.300 -0.019 0.000 1.101 192 D CA 0.350 54.326 54.000 -0.040 0.000 0.837 192 D CB 0.564 41.347 40.800 -0.028 0.000 0.938 192 D HN 0.257 nan 8.370 nan 0.000 0.508 193 V N -1.697 118.204 119.914 -0.022 0.000 2.864 193 V HA 0.648 4.762 4.120 -0.010 0.000 0.314 193 V C -2.713 173.390 176.094 0.016 0.000 1.073 193 V CA -2.212 60.095 62.300 0.013 0.000 0.956 193 V CB 2.260 34.094 31.823 0.017 0.000 1.023 193 V HN -0.248 nan 8.190 nan 0.000 0.435 194 P HA 0.333 nan 4.420 nan 0.000 0.272 194 P C -0.832 176.495 177.300 0.047 0.000 1.223 194 P CA -0.076 63.057 63.100 0.056 0.000 0.784 194 P CB 1.447 33.204 31.700 0.095 0.000 0.923 195 V N 3.760 123.702 119.914 0.047 0.000 2.540 195 V HA 0.395 4.509 4.120 -0.010 0.000 0.302 195 V C 0.412 176.542 176.094 0.060 0.000 1.035 195 V CA -0.643 61.687 62.300 0.050 0.000 0.873 195 V CB 1.759 33.613 31.823 0.052 0.000 0.992 195 V HN 0.399 nan 8.190 nan 0.000 0.428 196 I N 3.738 124.344 120.570 0.060 0.000 2.404 196 I HA 0.792 4.956 4.170 -0.010 0.000 0.293 196 I C 0.177 176.328 176.117 0.056 0.000 0.992 196 I CA -0.400 60.942 61.300 0.070 0.000 1.149 196 I CB 1.836 39.885 38.000 0.082 0.000 1.315 196 I HN 0.720 nan 8.210 nan 0.000 0.446 197 A N 4.425 127.276 122.820 0.052 0.000 2.414 197 A HA 0.989 5.303 4.320 -0.010 0.000 0.306 197 A C -0.316 177.289 177.584 0.036 0.000 1.054 197 A CA -0.367 51.695 52.037 0.041 0.000 0.724 197 A CB 1.804 20.828 19.000 0.040 0.000 1.267 197 A HN 0.891 nan 8.150 nan 0.000 0.418 198 G N -0.412 108.408 108.800 0.033 0.000 2.340 198 G HA2 0.603 4.557 3.960 -0.010 0.000 0.299 198 G HA3 0.603 4.557 3.960 -0.010 0.000 0.299 198 G C -0.187 174.736 174.900 0.038 0.000 1.291 198 G CA 0.092 45.213 45.100 0.034 0.000 0.841 198 G HN 1.427 nan 8.290 nan 0.000 0.500 199 G N -1.237 107.590 108.800 0.044 0.000 2.403 199 G HA2 0.567 4.521 3.960 -0.010 0.000 0.259 199 G HA3 0.567 4.521 3.960 -0.010 0.000 0.259 199 G C -0.691 174.230 174.900 0.034 0.000 1.244 199 G CA -0.112 45.014 45.100 0.043 0.000 0.849 199 G HN 1.067 nan 8.290 nan 0.000 0.532 200 V N 2.901 122.831 119.914 0.027 0.000 2.531 200 V HA 0.312 4.425 4.120 -0.010 0.000 0.301 200 V C -0.285 175.819 176.094 0.017 0.000 1.034 200 V CA -0.911 61.399 62.300 0.017 0.000 0.865 200 V CB 1.925 33.748 31.823 -0.000 0.000 0.995 200 V HN 0.785 nan 8.190 nan 0.000 0.424 201 N N 2.402 121.115 118.700 0.022 0.000 2.171 201 N HA 0.117 4.851 4.740 -0.010 0.000 0.212 201 N C -0.130 175.400 175.510 0.034 0.000 1.184 201 N CA -0.064 53.002 53.050 0.027 0.000 0.888 201 N CB 0.946 39.450 38.487 0.028 0.000 1.038 201 N HN 0.903 nan 8.380 nan 0.000 0.517 202 D N -1.323 119.096 120.400 0.033 0.000 2.490 202 D HA 0.019 4.652 4.640 -0.010 0.000 0.232 202 D C 0.614 176.950 176.300 0.060 0.000 1.053 202 D CA -0.690 53.345 54.000 0.059 0.000 0.914 202 D CB 1.476 42.311 40.800 0.058 0.000 1.431 202 D HN -0.137 nan 8.370 nan 0.000 0.483 203 Y N 2.076 122.360 120.300 -0.026 0.000 2.097 203 Y HA -0.259 4.284 4.550 -0.011 0.000 0.282 203 Y C 2.250 178.095 175.900 -0.092 0.000 1.152 203 Y CA 2.733 60.807 58.100 -0.044 0.000 1.136 203 Y CB -0.451 37.993 38.460 -0.028 0.000 0.975 203 Y HN 0.451 nan 8.280 nan 0.000 0.498 204 T N -0.698 113.907 114.554 0.087 0.000 2.737 204 T HA -0.156 4.188 4.350 -0.010 0.000 0.265 204 T C 1.746 176.254 174.700 -0.320 0.000 1.038 204 T CA 2.024 64.044 62.100 -0.132 0.000 1.144 204 T CB -0.634 68.232 68.868 -0.003 0.000 0.866 204 T HN 0.415 nan 8.240 nan 0.000 0.434 205 T N 2.078 116.565 114.554 -0.111 0.000 2.788 205 T HA -0.027 4.316 4.350 -0.010 0.000 0.268 205 T C 2.391 177.034 174.700 -0.095 0.000 1.044 205 T CA 1.125 63.201 62.100 -0.040 0.000 1.139 205 T CB -0.529 68.350 68.868 0.019 0.000 0.867 205 T HN 0.424 nan 8.240 nan 0.000 0.454 206 A N 1.369 124.098 122.820 -0.152 0.000 1.877 206 A HA -0.024 4.290 4.320 -0.010 0.000 0.216 206 A C 2.243 179.665 177.584 -0.270 0.000 1.186 206 A CA 1.319 53.244 52.037 -0.186 0.000 0.620 206 A CB -0.869 18.017 19.000 -0.190 0.000 0.822 206 A HN 0.395 nan 8.150 nan 0.000 0.443 207 L N 0.038 121.023 121.223 -0.397 0.000 2.017 207 L HA -0.089 4.244 4.340 -0.010 0.000 0.208 207 L C 1.376 178.121 176.870 -0.207 0.000 1.073 207 L CA 1.529 56.141 54.840 -0.380 0.000 0.745 207 L CB -0.972 40.792 42.059 -0.490 0.000 0.894 207 L HN 0.577 nan 8.230 nan 0.000 0.432 212 T N -1.997 112.561 114.554 0.007 0.000 3.035 212 T HA 0.121 4.464 4.350 -0.010 0.000 0.268 212 T C 1.483 176.209 174.700 0.042 0.000 1.109 212 T CA 1.351 63.472 62.100 0.035 0.000 1.119 212 T CB 0.486 69.377 68.868 0.039 0.000 0.900 212 T HN 0.431 nan 8.240 nan 0.000 0.503 213 G N 0.933 109.754 108.800 0.035 0.000 2.179 213 G HA2 0.032 3.986 3.960 -0.010 0.000 0.220 213 G HA3 0.032 3.986 3.960 -0.010 0.000 0.220 213 G C 0.323 175.249 174.900 0.043 0.000 0.990 213 G CA -0.128 45.006 45.100 0.057 0.000 0.646 213 G HN 1.171 nan 8.290 nan 0.000 0.517 214 A N 0.250 123.079 122.820 0.016 0.000 2.561 214 A HA 0.553 4.867 4.320 -0.010 0.000 0.234 214 A C 1.840 179.452 177.584 0.048 0.000 1.055 214 A CA 1.056 53.109 52.037 0.027 0.000 0.756 214 A CB 0.560 19.565 19.000 0.008 0.000 0.986 214 A HN 1.673 nan 8.150 nan 0.000 0.505 215 V N 0.812 120.776 119.914 0.082 0.000 3.354 215 V HA 0.507 4.621 4.120 -0.010 0.000 0.258 215 V C 0.838 177.043 176.094 0.185 0.000 1.159 215 V CA 0.928 63.308 62.300 0.134 0.000 1.125 215 V CB -0.844 31.052 31.823 0.120 0.000 0.774 215 V HN 1.327 nan 8.190 nan 0.000 0.464 216 G N 0.193 109.080 108.800 0.146 0.000 2.696 216 G HA2 0.655 4.608 3.960 -0.010 0.000 0.295 216 G HA3 0.655 4.608 3.960 -0.010 0.000 0.295 216 G C -1.596 173.367 174.900 0.106 0.000 1.398 216 G CA -0.608 44.604 45.100 0.187 0.000 0.920 216 G HN 0.044 nan 8.290 nan 0.000 0.492 217 I N 1.651 122.276 120.570 0.091 0.000 2.436 217 I HA 0.388 4.552 4.170 -0.010 0.000 0.289 217 I C -0.166 175.987 176.117 0.060 0.000 1.010 217 I CA -0.905 60.422 61.300 0.044 0.000 1.098 217 I CB 1.567 39.562 38.000 -0.008 0.000 1.266 217 I HN 0.338 nan 8.210 nan 0.000 0.434 218 I N 6.202 126.804 120.570 0.054 0.000 2.371 218 I HA 0.238 4.402 4.170 -0.010 0.000 0.290 218 I C -0.041 176.101 176.117 0.040 0.000 1.028 218 I CA -0.507 60.825 61.300 0.054 0.000 1.345 218 I CB 1.317 39.350 38.000 0.056 0.000 1.407 218 I HN 0.160 nan 8.210 nan 0.000 0.501 219 V N 6.197 126.133 119.914 0.038 0.000 2.398 219 V HA 0.840 4.954 4.120 -0.010 0.000 0.286 219 V C 0.504 176.620 176.094 0.036 0.000 1.026 219 V CA -0.176 62.143 62.300 0.031 0.000 0.868 219 V CB 0.695 32.533 31.823 0.026 0.000 0.982 219 V HN 1.097 nan 8.190 nan 0.000 0.443 220 G N 3.965 112.786 108.800 0.036 0.000 2.603 220 G HA2 0.234 4.187 3.960 -0.010 0.000 0.686 220 G HA3 0.234 4.187 3.960 -0.010 0.000 0.686 220 G C 0.251 175.181 174.900 0.050 0.000 1.286 220 G CA -0.315 44.808 45.100 0.038 0.000 0.871 220 G HN 1.293 nan 8.290 nan 0.000 0.568 221 G N -0.345 108.484 108.800 0.048 0.000 3.774 221 G HA2 0.709 4.663 3.960 -0.010 0.000 0.287 221 G HA3 0.709 4.663 3.960 -0.010 0.000 0.287 221 G C 1.407 176.347 174.900 0.066 0.000 1.030 221 G CA 1.562 46.699 45.100 0.062 0.000 0.824 221 G HN 2.573 nan 8.290 nan 0.000 0.518 222 G N 0.733 109.563 108.800 0.051 0.000 2.575 222 G HA2 -0.262 3.691 3.960 -0.010 0.000 0.267 222 G HA3 -0.262 3.691 3.960 -0.010 0.000 0.267 222 G C -0.175 174.701 174.900 -0.040 0.000 1.264 222 G CA -0.241 44.846 45.100 -0.022 0.000 0.935 222 G HN 0.489 nan 8.290 nan 0.000 0.568 223 E N 1.537 121.697 120.200 -0.067 0.000 2.259 223 E HA 0.503 4.846 4.350 -0.010 0.000 0.281 223 E C 0.322 176.937 176.600 0.025 0.000 1.027 223 E CA 0.203 56.602 56.400 -0.002 0.000 0.838 223 E CB 1.004 30.737 29.700 0.056 0.000 1.066 223 E HN 0.768 nan 8.360 nan 0.000 0.401 224 N N -0.870 117.845 118.700 0.024 0.000 3.227 224 N HA 0.077 4.811 4.740 -0.010 0.000 0.241 224 N C -0.559 174.959 175.510 0.013 0.000 1.480 224 N CA -0.800 52.264 53.050 0.023 0.000 0.886 224 N CB 0.750 39.254 38.487 0.029 0.000 1.406 224 N HN 0.199 nan 8.380 nan 0.000 0.514 225 T N -3.266 111.288 114.554 0.001 0.000 3.243 225 T HA 0.264 4.608 4.350 -0.010 0.000 0.264 225 T C 0.186 174.889 174.700 0.006 0.000 1.000 225 T CA -0.354 61.742 62.100 -0.008 0.000 0.901 225 T CB -0.735 68.111 68.868 -0.036 0.000 1.083 225 T HN 0.394 nan 8.240 nan 0.000 0.559 226 N N 2.636 121.349 118.700 0.023 0.000 2.205 226 N HA -0.143 4.591 4.740 -0.010 0.000 0.186 226 N C 2.167 177.699 175.510 0.037 0.000 1.015 226 N CA 1.658 54.735 53.050 0.044 0.000 0.862 226 N CB -0.402 38.111 38.487 0.043 0.000 0.986 226 N HN 0.738 nan 8.380 nan 0.000 0.429 227 S N 0.444 116.157 115.700 0.022 0.000 2.368 227 S HA -0.066 4.398 4.470 -0.010 0.000 0.225 227 S C 2.015 176.626 174.600 0.019 0.000 1.030 227 S CA 0.826 59.035 58.200 0.016 0.000 0.999 227 S CB -0.643 62.562 63.200 0.007 0.000 0.844 227 S HN 0.269 nan 8.310 nan 0.000 0.459 228 L N 0.725 121.959 121.223 0.018 0.000 2.162 228 L HA 0.225 4.559 4.340 -0.010 0.000 0.205 228 L C 3.019 179.913 176.870 0.040 0.000 1.086 228 L CA 0.974 55.825 54.840 0.018 0.000 0.778 228 L CB -0.553 41.507 42.059 0.002 0.000 0.928 228 L HN 0.475 nan 8.230 nan 0.000 0.446 229 A N -0.544 122.313 122.820 0.060 0.000 1.997 229 A HA 0.165 4.479 4.320 -0.010 0.000 0.212 229 A C 1.941 179.647 177.584 0.203 0.000 1.178 229 A CA 0.647 52.773 52.037 0.149 0.000 0.698 229 A CB -0.003 19.059 19.000 0.103 0.000 0.842 229 A HN 0.345 nan 8.150 nan 0.000 0.458 230 L N -1.669 119.630 121.223 0.127 0.000 2.781 230 L HA 0.390 4.723 4.340 -0.010 0.000 0.245 230 L C 1.186 178.081 176.870 0.041 0.000 1.118 230 L CA 0.211 55.099 54.840 0.079 0.000 0.918 230 L CB -0.104 42.000 42.059 0.075 0.000 1.246 230 L HN 0.532 nan 8.230 nan 0.000 0.526 234 V N 3.184 123.103 119.914 0.008 0.000 2.572 234 V HA 0.206 4.320 4.120 -0.010 0.000 0.291 234 V C 0.480 176.578 176.094 0.006 0.000 1.039 234 V CA 0.178 62.484 62.300 0.010 0.000 1.055 234 V CB 1.250 33.083 31.823 0.018 0.000 0.969 234 V HN 0.623 nan 8.190 nan 0.000 0.482 238 T N 1.044 115.657 114.554 0.098 0.000 2.737 238 T HA 0.077 4.421 4.350 -0.010 0.000 0.265 238 T C 2.166 176.903 174.700 0.062 0.000 1.038 238 T CA 2.266 64.421 62.100 0.092 0.000 1.144 238 T CB -0.432 68.491 68.868 0.092 0.000 0.866 238 T HN 0.862 nan 8.240 nan 0.000 0.434 239 A N 1.193 124.043 122.820 0.051 0.000 1.877 239 A HA -0.037 4.277 4.320 -0.010 0.000 0.216 239 A C 2.284 179.892 177.584 0.041 0.000 1.186 239 A CA 1.307 53.370 52.037 0.043 0.000 0.620 239 A CB -0.828 18.193 19.000 0.035 0.000 0.822 239 A HN 0.514 nan 8.150 nan 0.000 0.443 240 I N -0.227 120.365 120.570 0.037 0.000 2.179 240 I HA -0.297 3.867 4.170 -0.010 0.000 0.242 240 I C 2.982 179.118 176.117 0.032 0.000 1.088 240 I CA 1.157 62.475 61.300 0.031 0.000 1.357 240 I CB -0.356 37.661 38.000 0.028 0.000 1.051 240 I HN 0.360 nan 8.210 nan 0.000 0.409 241 A N 0.439 123.281 122.820 0.037 0.000 1.902 241 A HA -0.235 4.078 4.320 -0.010 0.000 0.217 241 A C 1.948 179.570 177.584 0.063 0.000 1.181 241 A CA 2.103 54.163 52.037 0.038 0.000 0.623 241 A CB -0.606 18.413 19.000 0.031 0.000 0.818 241 A HN 0.342 nan 8.150 nan 0.000 0.443 242 D N -0.277 120.169 120.400 0.077 0.000 2.117 242 D HA -0.102 4.532 4.640 -0.010 0.000 0.197 242 D C 2.030 178.416 176.300 0.143 0.000 0.987 242 D CA 1.475 55.551 54.000 0.127 0.000 0.829 242 D CB -0.447 40.426 40.800 0.122 0.000 0.961 242 D HN 0.214 nan 8.370 nan 0.000 0.460 243 V N 1.199 121.151 119.914 0.064 0.000 2.515 243 V HA -0.182 3.932 4.120 -0.010 0.000 0.250 243 V C 2.459 178.545 176.094 -0.013 0.000 1.058 243 V CA 1.562 63.862 62.300 -0.001 0.000 1.064 243 V CB -0.749 31.066 31.823 -0.014 0.000 0.675 243 V HN 0.174 nan 8.190 nan 0.000 0.461 244 A N 0.158 122.987 122.820 0.016 0.000 1.933 244 A HA -0.098 4.216 4.320 -0.010 0.000 0.218 244 A C 2.428 180.036 177.584 0.040 0.000 1.175 244 A CA 1.954 53.997 52.037 0.009 0.000 0.628 244 A CB -0.654 18.357 19.000 0.019 0.000 0.814 244 A HN 0.557 nan 8.150 nan 0.000 0.444 245 A N -0.102 122.781 122.820 0.105 0.000 1.902 245 A HA 0.176 4.489 4.320 -0.010 0.000 0.217 245 A C 2.496 180.216 177.584 0.226 0.000 1.181 245 A CA 1.979 54.128 52.037 0.186 0.000 0.623 245 A CB -0.976 18.165 19.000 0.236 0.000 0.818 245 A HN 1.030 nan 8.150 nan 0.000 0.443 246 A N -0.425 122.434 122.820 0.066 0.000 1.902 246 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 246 A C 2.290 179.806 177.584 -0.112 0.000 1.181 246 A CA 1.679 53.516 52.037 -0.334 0.000 0.623 246 A CB -0.544 18.079 19.000 -0.628 0.000 0.818 246 A HN 0.428 nan 8.150 nan 0.000 0.443 247 R N 0.016 120.469 120.500 -0.079 0.000 2.091 247 R HA -0.159 4.175 4.340 -0.010 0.000 0.238 247 R C 2.405 178.701 176.300 -0.006 0.000 1.136 247 R CA 1.817 57.874 56.100 -0.071 0.000 0.959 247 R CB -0.507 29.693 30.300 -0.166 0.000 0.856 247 R HN 0.645 nan 8.270 nan 0.000 0.437 248 R N 0.302 120.815 120.500 0.021 0.000 2.081 248 R HA -0.134 4.200 4.340 -0.010 0.000 0.235 248 R C 1.246 177.590 176.300 0.073 0.000 1.131 248 R CA 2.034 58.168 56.100 0.055 0.000 0.960 248 R CB -0.221 30.122 30.300 0.071 0.000 0.856 248 R HN 0.168 nan 8.270 nan 0.000 0.436 249 D N -0.476 119.985 120.400 0.102 0.000 2.183 249 D HA -0.158 4.476 4.640 -0.010 0.000 0.203 249 D C 1.576 177.931 176.300 0.091 0.000 0.969 249 D CA 0.901 54.968 54.000 0.112 0.000 0.842 249 D CB -0.360 40.552 40.800 0.186 0.000 0.957 249 D HN 0.285 nan 8.370 nan 0.000 0.484 250 Y N 1.162 121.443 120.300 -0.032 0.000 2.242 250 Y HA -0.127 4.417 4.550 -0.010 0.000 0.291 250 Y C 2.099 177.993 175.900 -0.010 0.000 1.137 250 Y CA 0.748 58.827 58.100 -0.035 0.000 1.181 250 Y CB -0.318 38.097 38.460 -0.075 0.000 0.989 250 Y HN -0.110 nan 8.280 nan 0.000 0.527 251 L N 0.437 121.643 121.223 -0.029 0.000 2.012 251 L HA -0.228 4.106 4.340 -0.010 0.000 0.210 251 L C 1.855 178.678 176.870 -0.078 0.000 1.073 251 L CA 2.266 57.077 54.840 -0.049 0.000 0.748 251 L CB -0.881 41.209 42.059 0.052 0.000 0.891 251 L HN 0.166 nan 8.230 nan 0.000 0.431 252 D N -0.599 119.778 120.400 -0.039 0.000 2.117 252 D HA -0.218 4.416 4.640 -0.010 0.000 0.198 252 D C 2.038 178.298 176.300 -0.068 0.000 0.982 252 D CA 1.515 55.497 54.000 -0.030 0.000 0.828 252 D CB -0.164 40.640 40.800 0.007 0.000 0.967 252 D HN 0.692 nan 8.370 nan 0.000 0.464 253 E N 0.640 120.780 120.200 -0.100 0.000 2.153 253 E HA -0.158 4.186 4.350 -0.010 0.000 0.194 253 E C 1.526 178.025 176.600 -0.169 0.000 0.988 253 E CA 1.701 58.036 56.400 -0.108 0.000 0.811 253 E CB -0.295 29.363 29.700 -0.070 0.000 0.746 253 E HN 0.292 nan 8.360 nan 0.000 0.466 254 T N -3.623 110.757 114.554 -0.289 0.000 3.081 254 T HA 0.329 4.673 4.350 -0.010 0.000 0.250 254 T C 1.485 176.100 174.700 -0.142 0.000 1.100 254 T CA 0.272 62.210 62.100 -0.269 0.000 1.038 254 T CB 0.403 68.989 68.868 -0.470 0.000 0.962 254 T HN 0.444 nan 8.240 nan 0.000 0.516 255 G N 0.562 109.299 108.800 -0.105 0.000 2.176 255 G HA2 0.125 4.078 3.960 -0.010 0.000 0.252 255 G HA3 0.125 4.078 3.960 -0.010 0.000 0.252 255 G C 0.852 175.732 174.900 -0.033 0.000 1.024 255 G CA 0.199 45.267 45.100 -0.053 0.000 0.755 255 G HN 1.757 nan 8.290 nan 0.000 0.507 256 G N -1.534 107.245 108.800 -0.035 0.000 2.559 256 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.202 256 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.202 256 G C 0.220 175.154 174.900 0.056 0.000 0.992 256 G CA 0.605 45.717 45.100 0.019 0.000 0.764 256 G HN 0.942 nan 8.290 nan 0.000 0.525 257 R N 0.405 120.912 120.500 0.011 0.000 2.316 257 R HA 0.470 4.804 4.340 -0.010 0.000 0.314 257 R C -0.880 175.543 176.300 0.205 0.000 1.069 257 R CA -0.520 55.643 56.100 0.104 0.000 0.959 257 R CB 0.060 30.412 30.300 0.087 0.000 0.987 257 R HN 0.197 nan 8.270 nan 0.000 0.446 258 Y N 4.976 125.353 120.300 0.130 0.000 2.385 258 Y HA 0.250 4.794 4.550 -0.011 0.000 0.341 258 Y C -0.810 175.198 175.900 0.180 0.000 0.965 258 Y CA -0.521 57.653 58.100 0.123 0.000 1.180 258 Y CB 0.984 39.481 38.460 0.061 0.000 1.139 258 Y HN 0.258 nan 8.280 nan 0.000 0.502 259 V N 6.473 126.325 119.914 -0.103 0.000 2.432 259 V HA 0.154 4.268 4.120 -0.010 0.000 0.275 259 V C 0.241 176.252 176.094 -0.138 0.000 1.043 259 V CA -0.730 61.570 62.300 -0.000 0.000 0.925 259 V CB 0.413 32.204 31.823 -0.052 0.000 0.985 259 V HN 0.713 nan 8.190 nan 0.000 0.466 260 H N 4.599 123.729 119.070 0.099 0.000 2.732 260 H HA 0.377 4.927 4.556 -0.011 0.000 0.351 260 H C -0.383 175.013 175.328 0.112 0.000 1.090 260 H CA 0.068 56.244 56.048 0.213 0.000 1.431 260 H CB 1.455 31.483 29.762 0.443 0.000 1.447 260 H HN 0.460 nan 8.280 nan 0.000 0.582 261 I N 4.763 125.426 120.570 0.155 0.000 2.330 261 I HA 0.200 4.364 4.170 -0.010 0.000 0.289 261 I C -0.118 176.057 176.117 0.098 0.000 1.001 261 I CA -0.304 61.047 61.300 0.087 0.000 1.193 261 I CB 0.919 38.933 38.000 0.023 0.000 1.345 261 I HN 0.268 nan 8.210 nan 0.000 0.461 262 I N 6.139 126.760 120.570 0.084 0.000 2.382 262 I HA 0.438 4.602 4.170 -0.010 0.000 0.285 262 I C 0.319 176.449 176.117 0.023 0.000 1.007 262 I CA -0.445 60.876 61.300 0.034 0.000 1.142 262 I CB 1.757 39.801 38.000 0.073 0.000 1.289 262 I HN 0.565 nan 8.210 nan 0.000 0.453 263 A N 4.295 127.117 122.820 0.003 0.000 2.362 263 A HA 0.452 4.765 4.320 -0.010 0.000 0.276 263 A C -0.559 177.034 177.584 0.014 0.000 1.153 263 A CA -0.081 51.965 52.037 0.014 0.000 0.813 263 A CB 0.249 19.258 19.000 0.015 0.000 1.081 263 A HN 0.659 nan 8.150 nan 0.000 0.507 264 D N 1.495 121.913 120.400 0.030 0.000 2.421 264 D HA 0.547 5.180 4.640 -0.010 0.000 0.254 264 D C -0.244 176.072 176.300 0.026 0.000 1.238 264 D CA 0.865 54.889 54.000 0.041 0.000 0.919 264 D CB 0.917 41.778 40.800 0.101 0.000 1.152 264 D HN 1.131 nan 8.370 nan 0.000 0.552 265 G N 1.669 110.467 108.800 -0.004 0.000 2.312 265 G HA2 0.433 4.387 3.960 -0.010 0.000 0.322 265 G HA3 0.433 4.387 3.960 -0.010 0.000 0.322 265 G C 0.113 175.005 174.900 -0.014 0.000 1.645 265 G CA 0.237 45.330 45.100 -0.011 0.000 0.919 265 G HN 1.273 nan 8.290 nan 0.000 0.699 266 S N -1.374 114.311 115.700 -0.024 0.000 3.635 266 S HA -0.241 4.223 4.470 -0.010 0.000 0.328 266 S C 0.247 174.837 174.600 -0.016 0.000 1.135 266 S CA 1.530 59.720 58.200 -0.017 0.000 0.942 266 S CB -2.303 60.898 63.200 0.001 0.000 0.930 266 S HN 1.700 nan 8.310 nan 0.000 0.512 267 I N 0.948 121.495 120.570 -0.038 0.000 2.428 267 I HA 0.386 4.550 4.170 -0.010 0.000 0.279 267 I C 1.068 177.162 176.117 -0.038 0.000 1.040 267 I CA -0.410 60.875 61.300 -0.025 0.000 1.171 267 I CB 1.045 39.024 38.000 -0.035 0.000 1.312 267 I HN 0.279 nan 8.210 nan 0.000 0.470 268 E N 3.596 123.797 120.200 0.002 0.000 2.434 268 E HA 0.084 4.427 4.350 -0.010 0.000 0.207 268 E C -0.254 176.403 176.600 0.095 0.000 0.929 268 E CA 0.092 56.496 56.400 0.007 0.000 1.001 268 E CB 0.503 30.189 29.700 -0.022 0.000 1.016 268 E HN 0.741 nan 8.360 nan 0.000 0.502 269 N N -1.500 117.263 118.700 0.105 0.000 2.853 269 N HA 0.028 4.762 4.740 -0.010 0.000 0.258 269 N C 0.426 175.917 175.510 -0.031 0.000 1.444 269 N CA -0.254 52.788 53.050 -0.012 0.000 0.837 269 N CB 0.739 39.189 38.487 -0.060 0.000 1.489 269 N HN -0.178 nan 8.380 nan 0.000 0.529 270 S N -1.856 113.605 115.700 -0.398 0.000 2.399 270 S HA -0.016 4.448 4.470 -0.010 0.000 0.231 270 S C 1.810 176.391 174.600 -0.031 0.000 1.022 270 S CA 1.018 59.079 58.200 -0.232 0.000 0.983 270 S CB -1.261 61.695 63.200 -0.407 0.000 0.803 270 S HN 0.788 nan 8.310 nan 0.000 0.480 271 G N 2.054 110.831 108.800 -0.039 0.000 2.418 271 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.217 271 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.217 271 G C 1.150 176.079 174.900 0.048 0.000 1.158 271 G CA 0.985 46.092 45.100 0.013 0.000 0.771 271 G HN 0.481 nan 8.290 nan 0.000 0.545 272 D N 0.357 120.787 120.400 0.050 0.000 2.117 272 D HA -0.097 4.537 4.640 -0.010 0.000 0.197 272 D C 2.786 179.136 176.300 0.083 0.000 0.987 272 D CA 0.803 54.840 54.000 0.061 0.000 0.829 272 D CB -0.381 40.450 40.800 0.051 0.000 0.961 272 D HN 0.215 nan 8.370 nan 0.000 0.460 273 V N 0.974 120.958 119.914 0.118 0.000 2.295 273 V HA -0.225 3.889 4.120 -0.010 0.000 0.246 273 V C 2.758 178.934 176.094 0.138 0.000 1.049 273 V CA 1.094 63.481 62.300 0.145 0.000 1.024 273 V CB -0.618 31.354 31.823 0.247 0.000 0.648 273 V HN 0.047 nan 8.190 nan 0.000 0.447 274 V N -0.069 119.922 119.914 0.127 0.000 2.282 274 V HA -0.343 3.771 4.120 -0.010 0.000 0.249 274 V C 2.446 178.683 176.094 0.238 0.000 1.057 274 V CA 2.357 64.752 62.300 0.158 0.000 1.032 274 V CB -0.794 31.098 31.823 0.115 0.000 0.645 274 V HN 0.562 nan 8.190 nan 0.000 0.447 275 K N 0.107 120.593 120.400 0.143 0.000 2.097 275 K HA -0.068 4.246 4.320 -0.010 0.000 0.205 275 K C 2.331 178.977 176.600 0.077 0.000 1.050 275 K CA 1.348 57.693 56.287 0.095 0.000 0.938 275 K CB -0.436 32.100 32.500 0.060 0.000 0.718 275 K HN 0.475 nan 8.250 nan 0.000 0.442 276 A N 1.750 124.619 122.820 0.081 0.000 1.902 276 A HA -0.170 4.144 4.320 -0.010 0.000 0.217 276 A C 2.076 179.702 177.584 0.070 0.000 1.181 276 A CA 1.318 53.393 52.037 0.062 0.000 0.623 276 A CB -0.493 18.539 19.000 0.054 0.000 0.818 276 A HN 0.099 nan 8.150 nan 0.000 0.443 277 I N 0.065 120.705 120.570 0.117 0.000 2.179 277 I HA -0.246 3.918 4.170 -0.010 0.000 0.242 277 I C 2.958 179.152 176.117 0.129 0.000 1.088 277 I CA 1.461 62.850 61.300 0.149 0.000 1.357 277 I CB -1.740 36.386 38.000 0.209 0.000 1.051 277 I HN 0.364 nan 8.210 nan 0.000 0.409 278 A N 0.126 123.003 122.820 0.096 0.000 1.940 278 A HA -0.245 4.068 4.320 -0.010 0.000 0.219 278 A C 2.465 179.964 177.584 -0.142 0.000 1.176 278 A CA 1.964 53.871 52.037 -0.217 0.000 0.631 278 A CB -1.171 17.642 19.000 -0.313 0.000 0.814 278 A HN 0.548 nan 8.150 nan 0.000 0.446 279 C N -1.968 117.302 119.300 -0.050 0.000 2.500 279 C HA 0.397 4.851 4.460 -0.010 0.000 0.273 279 C C 2.045 177.027 174.990 -0.012 0.000 1.428 279 C CA 0.647 59.646 59.018 -0.032 0.000 1.766 279 C CB -0.815 26.923 27.740 -0.002 0.000 1.817 279 C HN 1.006 nan 8.230 nan 0.000 0.543 280 G N -0.893 107.908 108.800 0.001 0.000 2.370 280 G HA2 0.126 4.079 3.960 -0.010 0.000 0.174 280 G HA3 0.126 4.079 3.960 -0.010 0.000 0.174 280 G C 0.096 175.019 174.900 0.038 0.000 1.002 280 G CA 0.019 45.131 45.100 0.020 0.000 0.730 280 G HN 0.712 nan 8.290 nan 0.000 0.497 281 A N 0.555 123.399 122.820 0.040 0.000 2.425 281 A HA 0.561 4.875 4.320 -0.010 0.000 0.249 281 A C 1.017 178.631 177.584 0.050 0.000 1.084 281 A CA 0.716 52.776 52.037 0.038 0.000 0.781 281 A CB 0.336 19.350 19.000 0.023 0.000 1.019 281 A HN 0.169 nan 8.150 nan 0.000 0.490 282 D N 0.521 120.958 120.400 0.062 0.000 2.305 282 D HA 0.314 4.948 4.640 -0.010 0.000 0.206 282 D C 0.679 176.871 176.300 -0.180 0.000 0.974 282 D CA 1.616 55.668 54.000 0.086 0.000 0.871 282 D CB 0.406 41.400 40.800 0.323 0.000 0.947 282 D HN 0.717 nan 8.370 nan 0.000 0.516 283 A N 0.136 122.782 122.820 -0.289 0.000 2.564 283 A HA 0.568 4.882 4.320 -0.010 0.000 0.291 283 A C -1.365 176.055 177.584 -0.273 0.000 1.102 283 A CA -0.631 51.054 52.037 -0.588 0.000 0.660 283 A CB 1.486 19.520 19.000 -1.611 0.000 1.283 283 A HN -0.007 nan 8.150 nan 0.000 0.430 284 V N -1.920 117.872 119.914 -0.204 0.000 2.925 284 V HA 0.837 4.951 4.120 -0.010 0.000 0.311 284 V C -0.658 175.403 176.094 -0.055 0.000 1.104 284 V CA -0.865 61.399 62.300 -0.060 0.000 0.954 284 V CB 1.291 33.124 31.823 0.018 0.000 1.022 284 V HN 0.995 nan 8.190 nan 0.000 0.427 285 V N 4.500 124.388 119.914 -0.044 0.000 2.498 285 V HA 0.426 4.540 4.120 -0.010 0.000 0.279 285 V C 0.091 176.122 176.094 -0.105 0.000 1.048 285 V CA -0.292 61.990 62.300 -0.031 0.000 0.967 285 V CB 1.096 32.947 31.823 0.047 0.000 0.988 285 V HN 0.750 nan 8.190 nan 0.000 0.473 286 L N 4.700 125.818 121.223 -0.176 0.000 2.287 286 L HA 0.639 4.973 4.340 -0.010 0.000 0.287 286 L C 0.973 177.731 176.870 -0.187 0.000 1.022 286 L CA -0.007 54.648 54.840 -0.309 0.000 0.814 286 L CB 1.335 43.045 42.059 -0.582 0.000 1.217 286 L HN 0.804 nan 8.230 nan 0.000 0.420 287 G N 0.673 109.312 108.800 -0.269 0.000 2.583 287 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.214 287 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.214 287 G C 1.260 175.690 174.900 -0.784 0.000 2.072 287 G CA 0.696 45.564 45.100 -0.387 0.000 0.745 287 G HN 0.581 nan 8.290 nan 0.000 0.762 288 S N 1.551 116.471 115.700 -1.298 0.000 2.402 288 S HA -0.078 4.385 4.470 -0.010 0.000 0.233 288 S C -0.060 174.271 174.600 -0.447 0.000 1.030 288 S CA 1.871 59.426 58.200 -1.075 0.000 1.003 288 S CB -1.394 61.303 63.200 -0.838 0.000 0.813 288 S HN 0.275 nan 8.310 nan 0.000 0.477 289 P HA 0.020 nan 4.420 nan 0.000 0.219 289 P C 1.174 178.412 177.300 -0.102 0.000 1.146 289 P CA 0.830 63.859 63.100 -0.120 0.000 0.808 289 P CB -0.227 31.469 31.700 -0.007 0.000 0.779 290 L N -1.772 119.354 121.223 -0.162 0.000 2.554 290 L HA 0.101 4.435 4.340 -0.010 0.000 0.226 290 L C 2.214 179.078 176.870 -0.011 0.000 1.137 290 L CA 0.488 55.306 54.840 -0.037 0.000 0.863 290 L CB -0.868 41.221 42.059 0.051 0.000 0.985 290 L HN -0.059 nan 8.230 nan 0.000 0.451 291 A N 0.561 123.335 122.820 -0.076 0.000 2.070 291 A HA -0.146 4.167 4.320 -0.010 0.000 0.220 291 A C 2.340 179.911 177.584 -0.020 0.000 1.159 291 A CA 1.048 53.057 52.037 -0.047 0.000 0.656 291 A CB -0.353 18.638 19.000 -0.016 0.000 0.800 291 A HN 0.361 nan 8.150 nan 0.000 0.453 292 R N -0.177 120.318 120.500 -0.009 0.000 2.235 292 R HA 0.158 4.492 4.340 -0.010 0.000 0.213 292 R C 0.954 177.284 176.300 0.050 0.000 1.059 292 R CA 0.340 56.447 56.100 0.011 0.000 0.997 292 R CB -0.374 29.937 30.300 0.019 0.000 0.884 292 R HN 0.461 nan 8.270 nan 0.000 0.462 293 A N 1.695 124.567 122.820 0.086 0.000 2.511 293 A HA -0.067 4.247 4.320 -0.010 0.000 0.242 293 A C 1.258 178.915 177.584 0.122 0.000 1.069 293 A CA -0.199 51.916 52.037 0.130 0.000 0.763 293 A CB 0.427 19.567 19.000 0.233 0.000 1.001 293 A HN 0.196 nan 8.150 nan 0.000 0.498 294 E N 1.434 121.696 120.200 0.104 0.000 2.130 294 E HA -0.219 4.124 4.350 -0.010 0.000 0.196 294 E C 1.104 177.776 176.600 0.119 0.000 0.998 294 E CA 2.036 58.491 56.400 0.092 0.000 0.806 294 E CB 0.074 29.818 29.700 0.073 0.000 0.738 294 E HN 0.821 nan 8.360 nan 0.000 0.459 295 E N 0.166 120.467 120.200 0.168 0.000 2.482 295 E HA 0.118 4.462 4.350 -0.010 0.000 0.196 295 E C 0.291 177.095 176.600 0.341 0.000 1.047 295 E CA 0.447 56.986 56.400 0.231 0.000 0.869 295 E CB 0.098 29.925 29.700 0.212 0.000 0.836 295 E HN 0.250 nan 8.360 nan 0.000 0.520 296 A N 0.893 123.872 122.820 0.266 0.000 2.488 296 A HA 0.390 4.704 4.320 -0.010 0.000 0.249 296 A C 1.496 179.080 177.584 0.000 0.000 1.083 296 A CA 0.507 52.552 52.037 0.014 0.000 0.768 296 A CB 0.378 19.327 19.000 -0.085 0.000 1.017 296 A HN 0.267 nan 8.150 nan 0.000 0.496 297 A N 2.794 125.574 122.820 -0.066 0.000 1.972 297 A HA 0.077 4.391 4.320 -0.010 0.000 0.219 297 A C 1.927 179.526 177.584 0.024 0.000 1.169 297 A CA 1.950 53.989 52.037 0.004 0.000 0.635 297 A CB -0.664 18.343 19.000 0.011 0.000 0.810 297 A HN 1.423 nan 8.150 nan 0.000 0.446 298 G N -1.432 107.351 108.800 -0.029 0.000 3.088 298 G HA2 0.276 4.229 3.960 -0.010 0.000 0.212 298 G HA3 0.276 4.229 3.960 -0.010 0.000 0.212 298 G C 0.525 175.540 174.900 0.192 0.000 1.173 298 G CA 0.306 45.450 45.100 0.074 0.000 0.779 298 G HN 0.530 nan 8.290 nan 0.000 0.540 299 K N -1.245 119.229 120.400 0.123 0.000 3.071 299 K HA -0.226 4.087 4.320 -0.010 0.000 0.265 299 K C 1.362 178.019 176.600 0.095 0.000 1.060 299 K CA 0.392 56.762 56.287 0.139 0.000 0.767 299 K CB -1.730 30.889 32.500 0.199 0.000 1.241 299 K HN 1.051 nan 8.250 nan 0.000 0.486 300 G N -1.380 107.430 108.800 0.017 0.000 2.259 300 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.217 300 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.217 300 G C -0.092 174.671 174.900 -0.228 0.000 1.001 300 G CA 0.098 45.118 45.100 -0.134 0.000 0.627 300 G HN 0.255 nan 8.290 nan 0.000 0.501 301 Y N -0.219 120.091 120.300 0.017 0.000 2.320 301 Y HA 0.716 5.260 4.550 -0.011 0.000 0.324 301 Y C 0.117 176.041 175.900 0.041 0.000 1.190 301 Y CA -0.750 57.372 58.100 0.036 0.000 1.215 301 Y CB 1.117 39.636 38.460 0.098 0.000 1.221 301 Y HN 0.180 nan 8.280 nan 0.000 0.486 302 F N 2.680 122.669 119.950 0.065 0.000 2.576 302 F HA 0.711 5.232 4.527 -0.011 0.000 0.313 302 F C -1.845 174.027 175.800 0.119 0.000 1.078 302 F CA -1.362 56.569 58.000 -0.114 0.000 0.921 302 F CB 1.442 40.355 39.000 -0.144 0.000 1.232 302 F HN 0.605 nan 8.300 nan 0.000 0.459 303 W N 5.012 125.791 121.300 -0.868 0.000 3.419 303 W HA 0.692 5.344 4.660 -0.013 0.000 0.298 303 W C -3.316 172.728 176.519 -0.792 0.000 1.260 303 W CA -2.079 54.924 57.345 -0.570 0.000 1.199 303 W CB 0.219 29.509 29.460 -0.283 0.000 1.349 303 W HN 0.413 nan 8.180 nan 0.000 0.557 304 P HA 0.264 nan 4.420 nan 0.000 0.279 304 P C 0.506 177.862 177.300 0.094 0.000 1.252 304 P CA 0.216 63.257 63.100 -0.098 0.000 0.811 304 P CB 1.631 33.334 31.700 0.005 0.000 1.035 305 A N 1.863 124.757 122.820 0.122 0.000 1.978 305 A HA -0.132 4.182 4.320 -0.010 0.000 0.220 305 A C 2.113 179.721 177.584 0.040 0.000 1.170 305 A CA 1.744 53.851 52.037 0.116 0.000 0.636 305 A CB -1.603 17.475 19.000 0.130 0.000 0.810 305 A HN 0.407 nan 8.150 nan 0.000 0.448 306 V N -0.348 119.606 119.914 0.066 0.000 3.078 306 V HA -0.062 4.051 4.120 -0.010 0.000 0.265 306 V C 2.565 178.668 176.094 0.015 0.000 1.122 306 V CA 1.464 63.799 62.300 0.059 0.000 1.141 306 V CB -0.616 31.245 31.823 0.065 0.000 0.735 306 V HN 0.601 nan 8.190 nan 0.000 0.498 307 A N -0.292 122.523 122.820 -0.008 0.000 2.070 307 A HA 0.082 4.395 4.320 -0.010 0.000 0.220 307 A C 2.136 179.639 177.584 -0.135 0.000 1.159 307 A CA 1.575 53.576 52.037 -0.060 0.000 0.656 307 A CB -0.404 18.570 19.000 -0.043 0.000 0.800 307 A HN 0.761 nan 8.150 nan 0.000 0.453 308 A N -1.702 120.995 122.820 -0.205 0.000 2.308 308 A HA 0.169 4.483 4.320 -0.010 0.000 0.217 308 A C 0.875 178.377 177.584 -0.136 0.000 1.216 308 A CA -0.307 51.544 52.037 -0.312 0.000 0.864 308 A CB -0.543 17.940 19.000 -0.862 0.000 0.902 308 A HN 0.587 nan 8.150 nan 0.000 0.499 309 H N 1.673 120.677 119.070 -0.109 0.000 3.034 309 H HA 0.030 4.580 4.556 -0.010 0.000 0.324 309 H C -1.532 173.783 175.328 -0.021 0.000 1.015 309 H CA -0.565 55.464 56.048 -0.032 0.000 1.429 309 H CB 1.224 30.994 29.762 0.014 0.000 1.429 309 H HN 0.144 nan 8.280 nan 0.000 0.585 310 P HA -0.048 nan 4.420 nan 0.000 0.221 310 P C 0.791 178.160 177.300 0.115 0.000 1.150 310 P CA 1.197 64.281 63.100 -0.026 0.000 0.800 310 P CB 0.478 32.119 31.700 -0.099 0.000 0.787 311 R N -2.932 117.769 120.500 0.334 0.000 2.287 311 R HA 0.261 4.595 4.340 -0.010 0.000 0.197 311 R C 0.177 176.689 176.300 0.353 0.000 0.900 311 R CA 0.084 56.368 56.100 0.306 0.000 1.052 311 R CB 0.451 30.924 30.300 0.289 0.000 1.117 311 R HN 0.044 nan 8.270 nan 0.000 0.568 312 F N 2.975 123.023 119.950 0.164 0.000 2.872 312 F HA 0.361 4.882 4.527 -0.010 0.000 0.363 312 F C -2.571 173.156 175.800 -0.122 0.000 1.357 312 F CA -2.841 55.109 58.000 -0.084 0.000 1.174 312 F CB 1.129 40.001 39.000 -0.213 0.000 1.860 312 F HN -0.218 nan 8.300 nan 0.000 0.615 313 P HA 0.195 nan 4.420 nan 0.000 0.268 313 P C -0.379 176.745 177.300 -0.294 0.000 1.204 313 P CA -0.043 62.968 63.100 -0.149 0.000 0.768 313 P CB 0.945 32.580 31.700 -0.109 0.000 0.842 314 R N 1.409 121.816 120.500 -0.156 0.000 2.690 314 R HA 0.479 4.812 4.340 -0.010 0.000 0.419 314 R C 0.380 176.650 176.300 -0.051 0.000 1.090 314 R CA -0.325 55.699 56.100 -0.127 0.000 1.064 314 R CB 1.082 31.350 30.300 -0.053 0.000 1.391 314 R HN 0.635 nan 8.270 nan 0.000 0.586 315 G N -0.257 108.515 108.800 -0.047 0.000 2.677 315 G HA2 0.480 4.433 3.960 -0.010 0.000 0.291 315 G HA3 0.480 4.433 3.960 -0.010 0.000 0.291 315 G C -1.897 173.005 174.900 0.004 0.000 1.435 315 G CA -0.353 44.747 45.100 0.000 0.000 0.826 315 G HN -0.016 nan 8.290 nan 0.000 0.491 316 V N 0.069 120.012 119.914 0.048 0.000 3.001 316 V HA 0.681 4.794 4.120 -0.010 0.000 0.314 316 V C -0.323 175.847 176.094 0.127 0.000 1.099 316 V CA -0.718 61.622 62.300 0.067 0.000 0.989 316 V CB 2.240 34.106 31.823 0.073 0.000 1.040 316 V HN 0.691 nan 8.190 nan 0.000 0.434 317 V N 4.800 124.785 119.914 0.118 0.000 2.470 317 V HA 0.373 4.486 4.120 -0.010 0.000 0.276 317 V C 0.595 176.739 176.094 0.083 0.000 1.040 317 V CA 0.443 62.817 62.300 0.123 0.000 1.008 317 V CB 0.959 32.764 31.823 -0.031 0.000 0.990 317 V HN 1.071 nan 8.190 nan 0.000 0.477 318 T N 2.083 116.706 114.554 0.116 0.000 2.940 318 T HA 0.736 5.079 4.350 -0.010 0.000 0.288 318 T C -0.603 174.090 174.700 -0.012 0.000 1.033 318 T CA -0.922 61.220 62.100 0.070 0.000 1.033 318 T CB 2.061 70.992 68.868 0.106 0.000 1.079 318 T HN 0.802 nan 8.240 nan 0.000 0.496 319 E N 1.015 121.167 120.200 -0.081 0.000 2.212 319 E HA 0.579 4.923 4.350 -0.010 0.000 0.268 319 E C -0.854 175.635 176.600 -0.186 0.000 0.902 319 E CA -0.991 55.239 56.400 -0.283 0.000 0.779 319 E CB 1.644 31.153 29.700 -0.319 0.000 1.172 319 E HN 0.460 nan 8.360 nan 0.000 0.409 320 S N 1.237 116.795 115.700 -0.237 0.000 2.585 320 S HA 0.176 4.640 4.470 -0.010 0.000 0.273 320 S C 0.018 174.547 174.600 -0.119 0.000 1.339 320 S CA -0.747 57.366 58.200 -0.145 0.000 1.028 320 S CB 1.483 64.607 63.200 -0.127 0.000 0.906 320 S HN 0.469 nan 8.310 nan 0.000 0.528 327 A N 4.511 127.353 122.820 0.036 0.000 2.511 327 A HA 0.636 4.949 4.320 -0.010 0.000 0.242 327 A C -1.766 175.846 177.584 0.046 0.000 1.069 327 A CA -0.625 51.436 52.037 0.040 0.000 0.763 327 A CB -0.488 18.539 19.000 0.046 0.000 1.001 327 A HN 0.618 nan 8.150 nan 0.000 0.498 328 P HA 0.196 nan 4.420 nan 0.000 0.274 328 P C 0.103 177.441 177.300 0.064 0.000 1.231 328 P CA -0.234 62.899 63.100 0.055 0.000 0.790 328 P CB 0.865 32.601 31.700 0.060 0.000 0.951 329 S N 1.326 117.063 115.700 0.062 0.000 2.584 329 S HA 0.020 4.484 4.470 -0.010 0.000 0.270 329 S C 1.295 175.939 174.600 0.072 0.000 1.346 329 S CA -0.585 57.654 58.200 0.065 0.000 1.018 329 S CB 0.074 63.307 63.200 0.056 0.000 0.899 329 S HN 0.382 nan 8.310 nan 0.000 0.542 330 L N 1.131 122.392 121.223 0.064 0.000 2.079 330 L HA -0.062 4.272 4.340 -0.010 0.000 0.210 330 L C 2.560 179.465 176.870 0.058 0.000 1.081 330 L CA 2.250 57.116 54.840 0.044 0.000 0.752 330 L CB -1.161 40.871 42.059 -0.046 0.000 0.896 330 L HN 1.030 nan 8.230 nan 0.000 0.433 331 E N -0.984 119.267 120.200 0.086 0.000 2.070 331 E HA -0.341 4.003 4.350 -0.010 0.000 0.197 331 E C 2.188 178.891 176.600 0.171 0.000 1.004 331 E CA 1.755 58.257 56.400 0.169 0.000 0.805 331 E CB -0.222 29.552 29.700 0.123 0.000 0.744 331 E HN 0.719 nan 8.360 nan 0.000 0.451 332 Q N 0.243 120.111 119.800 0.114 0.000 2.079 332 Q HA -0.158 4.175 4.340 -0.010 0.000 0.200 332 Q C 2.290 178.353 176.000 0.105 0.000 0.974 332 Q CA 1.604 57.469 55.803 0.103 0.000 0.840 332 Q CB -0.085 28.698 28.738 0.075 0.000 0.898 332 Q HN 0.419 nan 8.270 nan 0.000 0.430 333 I N 0.490 121.122 120.570 0.103 0.000 2.208 333 I HA -0.313 3.851 4.170 -0.010 0.000 0.245 333 I C 2.066 178.287 176.117 0.174 0.000 1.097 333 I CA 1.078 62.462 61.300 0.140 0.000 1.363 333 I CB -0.168 37.905 38.000 0.121 0.000 1.051 333 I HN 0.293 nan 8.210 nan 0.000 0.413 334 L N -0.867 120.391 121.223 0.058 0.000 2.209 334 L HA -0.069 4.265 4.340 -0.010 0.000 0.207 334 L C 1.971 178.737 176.870 -0.174 0.000 1.094 334 L CA 0.878 55.677 54.840 -0.067 0.000 0.790 334 L CB -0.376 41.543 42.059 -0.235 0.000 0.932 334 L HN 0.358 nan 8.230 nan 0.000 0.447 335 H N -0.944 118.206 119.070 0.133 0.000 3.058 335 H HA 0.302 4.852 4.556 -0.010 0.000 0.266 335 H C 1.085 176.454 175.328 0.067 0.000 1.135 335 H CA 0.647 56.754 56.048 0.099 0.000 1.174 335 H CB 0.909 30.715 29.762 0.073 0.000 1.581 335 H HN 0.289 nan 8.280 nan 0.000 0.553 336 G N 2.514 111.405 108.800 0.153 0.000 2.698 336 G HA2 -0.233 3.720 3.960 -0.010 0.000 0.233 336 G HA3 -0.233 3.720 3.960 -0.010 0.000 0.233 336 G C -2.355 172.595 174.900 0.084 0.000 1.352 336 G CA -0.633 44.522 45.100 0.092 0.000 0.879 336 G HN 0.144 nan 8.290 nan 0.000 0.567 337 P HA 0.396 nan 4.420 nan 0.000 0.268 337 P C -0.029 177.280 177.300 0.014 0.000 1.204 337 P CA 0.412 63.527 63.100 0.026 0.000 0.768 337 P CB 1.357 33.065 31.700 0.013 0.000 0.842 338 S N 1.742 117.437 115.700 -0.007 0.000 2.523 338 S HA 0.297 4.761 4.470 -0.010 0.000 0.275 338 S C 0.234 174.808 174.600 -0.044 0.000 1.281 338 S CA -0.131 58.051 58.200 -0.029 0.000 1.050 338 S CB -0.029 63.132 63.200 -0.064 0.000 0.937 338 S HN 0.589 nan 8.310 nan 0.000 0.492 342 W N 1.736 122.990 121.300 -0.077 0.000 3.180 342 W HA 0.459 5.120 4.660 0.001 0.000 0.254 342 W C 1.442 177.882 176.519 -0.131 0.000 1.318 342 W CA 0.337 57.632 57.345 -0.085 0.000 1.608 342 W CB -0.050 29.369 29.460 -0.068 0.000 1.124 342 W HN 0.249 nan 8.180 nan 0.000 0.694 343 G N 1.043 109.806 108.800 -0.061 0.000 2.160 343 G HA2 -0.346 3.608 3.960 -0.010 0.000 0.251 343 G HA3 -0.346 3.608 3.960 -0.010 0.000 0.251 343 G C 0.508 175.167 174.900 -0.402 0.000 1.008 343 G CA 0.527 45.495 45.100 -0.220 0.000 0.724 343 G HN 0.673 nan 8.290 nan 0.000 0.514 344 V N -3.545 116.239 119.914 -0.218 0.000 3.578 344 V HA 0.601 4.715 4.120 -0.010 0.000 0.290 344 V C 0.462 176.521 176.094 -0.059 0.000 1.376 344 V CA 0.707 62.914 62.300 -0.155 0.000 1.083 344 V CB 0.087 31.939 31.823 0.049 0.000 0.911 344 V HN 0.407 nan 8.190 nan 0.000 0.433 345 E N 0.255 120.362 120.200 -0.156 0.000 2.416 345 E HA 0.402 4.745 4.350 -0.010 0.000 0.273 345 E C -0.610 175.932 176.600 -0.097 0.000 0.935 345 E CA -1.108 55.278 56.400 -0.024 0.000 0.784 345 E CB 1.144 30.852 29.700 0.012 0.000 1.301 345 E HN 0.082 nan 8.360 nan 0.000 0.454 346 N N 0.889 119.606 118.700 0.028 0.000 2.688 346 N HA -0.208 4.526 4.740 -0.010 0.000 0.258 346 N C -0.291 175.232 175.510 0.021 0.000 1.016 346 N CA 0.277 53.350 53.050 0.039 0.000 0.747 346 N CB -1.109 37.385 38.487 0.011 0.000 0.895 346 N HN 0.537 nan 8.380 nan 0.000 0.543 347 F N 0.320 120.252 119.950 -0.029 0.000 2.126 347 F HA -0.158 4.362 4.527 -0.011 0.000 0.299 347 F C 2.326 178.206 175.800 0.134 0.000 1.096 347 F CA 1.951 59.946 58.000 -0.008 0.000 1.255 347 F CB -0.170 38.707 39.000 -0.205 0.000 0.997 347 F HN 0.473 nan 8.300 nan 0.000 0.479 348 E N 0.091 120.486 120.200 0.326 0.000 2.058 348 E HA -0.188 4.156 4.350 -0.010 0.000 0.194 348 E C 2.588 179.259 176.600 0.118 0.000 0.997 348 E CA 1.317 57.843 56.400 0.211 0.000 0.801 348 E CB -0.615 29.168 29.700 0.138 0.000 0.746 348 E HN 0.387 nan 8.360 nan 0.000 0.450 349 G N 0.113 108.965 108.800 0.086 0.000 2.418 349 G HA2 -0.241 3.712 3.960 -0.010 0.000 0.217 349 G HA3 -0.241 3.712 3.960 -0.010 0.000 0.217 349 G C 1.551 176.453 174.900 0.002 0.000 1.158 349 G CA 0.780 45.902 45.100 0.037 0.000 0.771 349 G HN 0.443 nan 8.290 nan 0.000 0.545 350 G N 0.741 109.531 108.800 -0.017 0.000 2.418 350 G HA2 -0.132 3.822 3.960 -0.010 0.000 0.217 350 G HA3 -0.132 3.822 3.960 -0.010 0.000 0.217 350 G C 1.748 176.632 174.900 -0.028 0.000 1.158 350 G CA 1.049 46.120 45.100 -0.048 0.000 0.771 350 G HN 0.401 nan 8.290 nan 0.000 0.545 351 L N 0.632 121.866 121.223 0.019 0.000 2.017 351 L HA 0.045 4.379 4.340 -0.010 0.000 0.208 351 L C 2.707 179.522 176.870 -0.092 0.000 1.073 351 L CA 2.042 56.871 54.840 -0.017 0.000 0.745 351 L CB -0.507 41.592 42.059 0.067 0.000 0.894 351 L HN 0.147 nan 8.230 nan 0.000 0.432 352 K N -0.926 119.447 120.400 -0.045 0.000 2.097 352 K HA -0.121 4.193 4.320 -0.010 0.000 0.205 352 K C 2.194 178.762 176.600 -0.054 0.000 1.050 352 K CA 1.447 57.703 56.287 -0.052 0.000 0.938 352 K CB -0.153 32.340 32.500 -0.012 0.000 0.718 352 K HN 0.313 nan 8.250 nan 0.000 0.442 353 R N 0.472 120.948 120.500 -0.040 0.000 2.092 353 R HA -0.057 4.277 4.340 -0.010 0.000 0.231 353 R C 2.400 178.678 176.300 -0.036 0.000 1.119 353 R CA 1.183 57.265 56.100 -0.031 0.000 0.970 353 R CB -0.319 29.966 30.300 -0.026 0.000 0.864 353 R HN 0.172 nan 8.270 nan 0.000 0.440 354 A N 1.125 123.907 122.820 -0.063 0.000 1.858 354 A HA -0.159 4.154 4.320 -0.010 0.000 0.216 354 A C 2.046 179.575 177.584 -0.092 0.000 1.190 354 A CA 1.196 53.199 52.037 -0.057 0.000 0.617 354 A CB -0.515 18.444 19.000 -0.069 0.000 0.827 354 A HN 0.107 nan 8.150 nan 0.000 0.443 355 L N -0.267 120.791 121.223 -0.276 0.000 2.013 355 L HA -0.202 4.131 4.340 -0.010 0.000 0.212 355 L C 3.035 179.931 176.870 0.044 0.000 1.073 355 L CA 2.137 56.809 54.840 -0.280 0.000 0.753 355 L CB -0.827 41.024 42.059 -0.346 0.000 0.890 355 L HN 0.410 nan 8.230 nan 0.000 0.432 356 A N -1.055 121.770 122.820 0.008 0.000 1.902 356 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 356 A C 2.508 180.123 177.584 0.053 0.000 1.181 356 A CA 1.991 54.048 52.037 0.033 0.000 0.623 356 A CB -0.571 18.434 19.000 0.008 0.000 0.818 356 A HN 0.281 nan 8.150 nan 0.000 0.443 357 K N -1.260 119.170 120.400 0.050 0.000 2.147 357 K HA -0.135 4.179 4.320 -0.010 0.000 0.205 357 K C 1.790 178.451 176.600 0.101 0.000 1.049 357 K CA 1.358 57.679 56.287 0.058 0.000 0.936 357 K CB -1.246 31.281 32.500 0.044 0.000 0.722 357 K HN 0.760 nan 8.250 nan 0.000 0.446 358 C N -0.563 118.850 119.300 0.189 0.000 2.562 358 C HA 0.363 4.817 4.460 -0.010 0.000 0.266 358 C C 1.711 176.868 174.990 0.277 0.000 1.382 358 C CA 0.078 59.278 59.018 0.303 0.000 1.742 358 C CB -1.100 26.957 27.740 0.527 0.000 1.812 358 C HN 0.797 nan 8.230 nan 0.000 0.559 359 G N -0.655 108.227 108.800 0.137 0.000 2.130 359 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.216 359 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.216 359 G C -0.390 174.367 174.900 -0.238 0.000 0.999 359 G CA -0.254 44.803 45.100 -0.072 0.000 0.686 359 G HN 0.515 nan 8.290 nan 0.000 0.515 360 Y N -0.504 119.851 120.300 0.093 0.000 2.509 360 Y HA 0.608 5.152 4.550 -0.010 0.000 0.341 360 Y C 1.369 177.291 175.900 0.037 0.000 1.038 360 Y CA -0.122 58.039 58.100 0.100 0.000 1.089 360 Y CB 2.260 40.859 38.460 0.232 0.000 1.241 360 Y HN 0.250 nan 8.280 nan 0.000 0.468 361 T N -3.432 111.226 114.554 0.173 0.000 3.091 361 T HA 0.215 4.559 4.350 -0.010 0.000 0.277 361 T C -0.584 174.173 174.700 0.095 0.000 0.996 361 T CA -0.227 61.929 62.100 0.093 0.000 0.897 361 T CB -0.153 68.747 68.868 0.053 0.000 1.109 361 T HN 0.679 nan 8.240 nan 0.000 0.534 362 D N 0.211 120.696 120.400 0.142 0.000 2.602 362 D HA 0.274 4.908 4.640 -0.010 0.000 0.236 362 D C 0.703 177.080 176.300 0.128 0.000 1.209 362 D CA -0.823 53.244 54.000 0.113 0.000 0.831 362 D CB 1.373 42.239 40.800 0.110 0.000 1.478 362 D HN 0.026 nan 8.370 nan 0.000 0.438 363 L N -0.041 121.240 121.223 0.095 0.000 2.056 363 L HA -0.160 4.174 4.340 -0.010 0.000 0.207 363 L C 2.484 179.442 176.870 0.147 0.000 1.078 363 L CA 1.216 56.116 54.840 0.100 0.000 0.749 363 L CB -0.519 41.583 42.059 0.071 0.000 0.901 363 L HN 0.382 nan 8.230 nan 0.000 0.433 364 K N 0.822 121.299 120.400 0.129 0.000 2.026 364 K HA -0.160 4.154 4.320 -0.010 0.000 0.208 364 K C 2.285 178.957 176.600 0.121 0.000 1.048 364 K CA 2.023 58.380 56.287 0.116 0.000 0.929 364 K CB -0.461 32.080 32.500 0.068 0.000 0.713 364 K HN 0.350 nan 8.250 nan 0.000 0.439 365 S N -0.426 115.369 115.700 0.158 0.000 2.399 365 S HA -0.139 4.324 4.470 -0.010 0.000 0.231 365 S C 1.984 176.652 174.600 0.112 0.000 1.022 365 S CA 0.882 59.211 58.200 0.214 0.000 0.983 365 S CB -0.800 62.602 63.200 0.338 0.000 0.803 365 S HN 0.334 nan 8.310 nan 0.000 0.480 366 F N 2.807 122.644 119.950 -0.188 0.000 2.408 366 F HA 0.037 4.557 4.527 -0.012 0.000 0.300 366 F C 2.319 177.895 175.800 -0.373 0.000 1.090 366 F CA 0.950 58.595 58.000 -0.591 0.000 1.427 366 F CB -0.564 38.229 39.000 -0.345 0.000 1.070 366 F HN 0.247 nan 8.300 nan 0.000 0.549 367 Q N -0.323 119.387 119.800 -0.151 0.000 2.439 367 Q HA -0.135 4.199 4.340 -0.010 0.000 0.211 367 Q C 1.222 177.101 176.000 -0.201 0.000 0.978 367 Q CA 0.761 56.471 55.803 -0.155 0.000 0.897 367 Q CB -0.090 28.640 28.738 -0.014 0.000 0.956 367 Q HN 0.261 nan 8.270 nan 0.000 0.483 368 K N 0.230 120.498 120.400 -0.220 0.000 2.372 368 K HA 0.154 4.468 4.320 -0.010 0.000 0.200 368 K C 0.182 176.658 176.600 -0.206 0.000 1.022 368 K CA -0.110 56.096 56.287 -0.136 0.000 1.125 368 K CB 0.522 33.026 32.500 0.006 0.000 0.855 368 K HN 0.029 nan 8.250 nan 0.000 0.524 369 V N 2.135 121.735 119.914 -0.523 0.000 2.901 369 V HA -0.057 4.056 4.120 -0.010 0.000 0.307 369 V C 0.212 176.146 176.094 -0.266 0.000 1.084 369 V CA 0.240 62.250 62.300 -0.484 0.000 1.184 369 V CB 0.716 31.909 31.823 -1.051 0.000 0.941 369 V HN 0.268 nan 8.190 nan 0.000 0.493 370 S N 6.490 122.111 115.700 -0.132 0.000 2.560 370 S HA 0.396 4.860 4.470 -0.010 0.000 0.284 370 S C -0.302 174.195 174.600 -0.172 0.000 1.327 370 S CA -0.215 57.919 58.200 -0.110 0.000 1.055 370 S CB 0.243 63.407 63.200 -0.060 0.000 0.868 370 S HN 0.565 nan 8.310 nan 0.000 0.506 371 L N 2.737 123.886 121.223 -0.123 0.000 2.354 371 L HA 0.535 4.869 4.340 -0.010 0.000 0.269 371 L C -0.210 176.675 176.870 0.025 0.000 1.005 371 L CA -0.719 54.056 54.840 -0.109 0.000 0.819 371 L CB 1.619 43.619 42.059 -0.098 0.000 1.311 371 L HN 0.694 nan 8.230 nan 0.000 0.423 372 H N 0.647 119.678 119.070 -0.064 0.000 2.529 372 H HA 0.564 5.114 4.556 -0.011 0.000 0.348 372 H C -1.057 174.226 175.328 -0.075 0.000 1.152 372 H CA -1.020 54.992 56.048 -0.059 0.000 1.202 372 H CB 2.807 32.550 29.762 -0.032 0.000 1.562 372 H HN 0.179 nan 8.280 nan 0.000 0.515 373 V N 3.991 123.920 119.914 0.025 0.000 2.378 373 V HA 0.158 4.271 4.120 -0.010 0.000 0.288 373 V C -0.257 175.832 176.094 -0.008 0.000 1.016 373 V CA -0.799 61.478 62.300 -0.038 0.000 0.840 373 V CB 1.045 32.774 31.823 -0.157 0.000 0.994 373 V HN 0.768 nan 8.190 nan 0.000 0.431 374 N N 0.000 118.715 118.700 0.024 0.000 1.763 374 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 374 N CA 0.000 53.064 53.050 0.024 0.000 0.885 374 N CB 0.000 38.510 38.487 0.039 0.000 1.341 374 N HN 0.000 nan 8.380 nan 0.000 0.667