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 2gza_1_B DATA FIRST_RESID 20 DATA SEQUENCE ASVNFHLEPL RPWLDDPQIT EVCVNRPGEV FCERASAWEY YAVPNLDYEH DATA SEQUENCE LISLGTATAR FVDQDISDSR PVLSAILPMG ERIQIVRPPA CEHGTISVTI DATA SEQUENCE RKPSFTRRTL EDYAQQGFFK HVRPMSKSLT PFEQELLALK EAGDYMSFLR DATA SEQUENCE RAVQLERVIV VAGETGSGKT TLMKALMQEI PFDQRLITIE DVPELFLPDH DATA SEQUENCE PNHVHLFYPX XXXXXXXXPV TAATLLRSCL RMKPTRILLA ELRGGEAYDF DATA SEQUENCE INVAASGHGG SITSCHAGSC ELTFERLALM VLQNRQGRQL PYEIIRRLLY DATA SEQUENCE LVVDVVVHVH NGVHDGTGRH ISEVWYDPNT K 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.622 177.584 0.064 0.000 1.274 20 A CA 0.000 52.058 52.037 0.036 0.000 0.836 20 A CB 0.000 19.024 19.000 0.041 0.000 0.831 21 S N 0.625 116.368 115.700 0.072 0.000 2.368 21 S HA -0.151 4.319 4.470 0.000 0.000 0.225 21 S C 2.105 176.849 174.600 0.240 0.000 1.030 21 S CA 2.680 60.957 58.200 0.129 0.000 0.999 21 S CB -0.619 62.656 63.200 0.125 0.000 0.844 21 S HN 1.500 nan 8.310 nan 0.000 0.459 22 V N 0.892 120.869 119.914 0.106 0.000 2.358 22 V HA -0.057 4.063 4.120 0.000 0.000 0.246 22 V C 2.069 178.211 176.094 0.080 0.000 1.047 22 V CA 2.134 64.478 62.300 0.074 0.000 1.035 22 V CB -1.312 30.438 31.823 -0.122 0.000 0.658 22 V HN 0.347 nan 8.190 nan 0.000 0.452 23 N N 0.411 119.124 118.700 0.023 0.000 2.149 23 N HA -0.150 4.590 4.740 0.000 0.000 0.188 23 N C 1.546 177.094 175.510 0.062 0.000 1.019 23 N CA 2.044 55.108 53.050 0.023 0.000 0.857 23 N CB -0.729 37.760 38.487 0.003 0.000 0.997 23 N HN 0.698 nan 8.380 nan 0.000 0.426 24 F N 1.324 121.246 119.950 -0.047 0.000 2.069 24 F HA -0.198 4.329 4.527 0.000 0.000 0.298 24 F C 2.054 177.797 175.800 -0.095 0.000 1.113 24 F CA 1.783 59.716 58.000 -0.111 0.000 1.214 24 F CB -0.489 38.379 39.000 -0.219 0.000 0.978 24 F HN 0.169 nan 8.300 nan 0.000 0.474 25 H N -0.912 118.238 119.070 0.134 0.000 2.521 25 H HA -0.030 4.526 4.556 0.000 0.000 0.286 25 H C 1.699 177.087 175.328 0.101 0.000 1.034 25 H CA 0.978 57.045 56.048 0.031 0.000 1.278 25 H CB -0.089 29.608 29.762 -0.108 0.000 1.386 25 H HN 0.213 nan 8.280 nan 0.000 0.567 26 L N 0.416 121.710 121.223 0.118 0.000 2.492 26 L HA -0.015 4.325 4.340 0.000 0.000 0.223 26 L C 1.809 178.694 176.870 0.025 0.000 1.132 26 L CA 1.057 55.946 54.840 0.081 0.000 0.850 26 L CB -0.229 41.857 42.059 0.045 0.000 0.966 26 L HN 0.272 nan 8.230 nan 0.000 0.454 27 E N -0.029 120.130 120.200 -0.069 0.000 2.118 27 E HA -0.213 4.137 4.350 0.000 0.000 0.195 27 E C -0.678 175.860 176.600 -0.102 0.000 0.992 27 E CA 1.271 57.593 56.400 -0.129 0.000 0.804 27 E CB -0.753 28.793 29.700 -0.258 0.000 0.741 27 E HN 0.436 nan 8.360 nan 0.000 0.458 28 P HA -0.111 nan 4.420 nan 0.000 0.231 28 P C 0.623 177.993 177.300 0.116 0.000 1.158 28 P CA 1.062 64.135 63.100 -0.044 0.000 0.763 28 P CB 0.047 31.678 31.700 -0.115 0.000 0.805 29 L N -2.069 119.235 121.223 0.135 0.000 2.693 29 L HA 0.229 4.569 4.340 0.000 0.000 0.235 29 L C 2.187 179.157 176.870 0.167 0.000 1.127 29 L CA -0.295 54.725 54.840 0.300 0.000 0.914 29 L CB -0.176 42.019 42.059 0.227 0.000 1.193 29 L HN -0.184 nan 8.230 nan 0.000 0.502 30 R N 1.173 121.663 120.500 -0.016 0.000 2.103 30 R HA -0.147 4.193 4.340 0.000 0.000 0.242 30 R C -0.384 175.788 176.300 -0.213 0.000 1.142 30 R CA 1.619 57.662 56.100 -0.095 0.000 0.960 30 R CB -1.680 28.549 30.300 -0.119 0.000 0.858 30 R HN 0.302 nan 8.270 nan 0.000 0.439 31 P HA -0.180 nan 4.420 nan 0.000 0.217 31 P C 1.006 177.894 177.300 -0.686 0.000 1.148 31 P CA 1.264 63.908 63.100 -0.759 0.000 0.828 31 P CB -0.216 30.636 31.700 -1.413 0.000 0.783 32 W N -1.860 119.357 121.300 -0.138 0.000 2.762 32 W HA 0.265 4.925 4.660 0.000 0.000 0.265 32 W C 1.842 178.333 176.519 -0.047 0.000 1.263 32 W CA 0.096 57.375 57.345 -0.111 0.000 1.411 32 W CB -0.874 28.510 29.460 -0.127 0.000 1.065 32 W HN -0.065 nan 8.180 nan 0.000 0.609 33 L N 0.430 121.745 121.223 0.153 0.000 2.217 33 L HA -0.145 4.195 4.340 0.000 0.000 0.211 33 L C 1.413 178.314 176.870 0.052 0.000 1.107 33 L CA 1.187 56.087 54.840 0.101 0.000 0.783 33 L CB -0.366 41.742 42.059 0.082 0.000 0.919 33 L HN -0.218 nan 8.230 nan 0.000 0.442 34 D N -1.498 118.900 120.400 -0.003 0.000 2.367 34 D HA -0.025 4.615 4.640 0.000 0.000 0.207 34 D C 0.460 176.747 176.300 -0.023 0.000 1.034 34 D CA 0.313 54.300 54.000 -0.021 0.000 0.861 34 D CB 0.059 40.822 40.800 -0.061 0.000 0.943 34 D HN 0.089 nan 8.370 nan 0.000 0.515 35 D N 1.150 121.536 120.400 -0.024 0.000 2.338 35 D HA 0.040 4.680 4.640 0.000 0.000 0.255 35 D C -1.652 174.666 176.300 0.030 0.000 1.237 35 D CA -1.810 52.182 54.000 -0.014 0.000 0.883 35 D CB 1.893 42.682 40.800 -0.018 0.000 1.087 35 D HN -0.080 nan 8.370 nan 0.000 0.485 36 P HA -0.096 nan 4.420 nan 0.000 0.220 36 P C 1.168 178.494 177.300 0.044 0.000 1.148 36 P CA 0.659 63.787 63.100 0.048 0.000 0.803 36 P CB 0.328 32.048 31.700 0.033 0.000 0.782 37 Q N -0.768 119.052 119.800 0.033 0.000 2.437 37 Q HA 0.023 4.363 4.340 0.000 0.000 0.210 37 Q C 0.668 176.687 176.000 0.031 0.000 0.972 37 Q CA 0.625 56.446 55.803 0.029 0.000 0.903 37 Q CB -0.189 28.567 28.738 0.030 0.000 0.967 37 Q HN 0.363 nan 8.270 nan 0.000 0.486 38 I N 0.699 121.299 120.570 0.050 0.000 2.336 38 I HA 0.026 4.196 4.170 0.000 0.000 0.292 38 I C 1.362 177.500 176.117 0.035 0.000 0.991 38 I CA -0.073 61.260 61.300 0.055 0.000 1.227 38 I CB 1.845 39.920 38.000 0.127 0.000 1.366 38 I HN -0.022 nan 8.210 nan 0.000 0.466 39 T N 0.926 115.473 114.554 -0.012 0.000 3.023 39 T HA 0.235 4.585 4.350 0.000 0.000 0.249 39 T C 0.515 175.217 174.700 0.003 0.000 1.050 39 T CA 0.163 62.251 62.100 -0.019 0.000 1.088 39 T CB 0.244 69.077 68.868 -0.058 0.000 0.946 39 T HN 0.412 nan 8.240 nan 0.000 0.480 40 E N 0.262 120.463 120.200 0.002 0.000 2.293 40 E HA 0.661 5.011 4.350 0.000 0.000 0.270 40 E C -1.753 174.951 176.600 0.172 0.000 0.879 40 E CA -0.651 55.807 56.400 0.096 0.000 0.756 40 E CB 2.778 32.566 29.700 0.146 0.000 1.208 40 E HN 0.103 nan 8.360 nan 0.000 0.428 41 V N 2.557 122.583 119.914 0.186 0.000 2.407 41 V HA 0.433 4.553 4.120 0.000 0.000 0.291 41 V C -0.664 175.528 176.094 0.163 0.000 1.018 41 V CA -0.783 61.618 62.300 0.167 0.000 0.842 41 V CB 1.303 33.206 31.823 0.134 0.000 0.996 41 V HN 0.793 nan 8.190 nan 0.000 0.426 42 C N 4.542 123.951 119.300 0.182 0.000 2.456 42 C HA 0.788 5.248 4.460 0.000 0.000 0.325 42 C C 0.112 175.146 174.990 0.073 0.000 1.217 42 C CA -0.647 58.442 59.018 0.119 0.000 1.687 42 C CB 1.694 29.483 27.740 0.081 0.000 2.270 42 C HN 0.644 nan 8.230 nan 0.000 0.499 43 V N 4.606 124.549 119.914 0.049 0.000 2.407 43 V HA 0.324 4.444 4.120 0.000 0.000 0.291 43 V C 0.166 176.281 176.094 0.035 0.000 1.018 43 V CA -0.213 62.115 62.300 0.045 0.000 0.842 43 V CB 1.457 33.304 31.823 0.041 0.000 0.996 43 V HN 0.898 nan 8.190 nan 0.000 0.426 44 N N 3.900 122.624 118.700 0.041 0.000 2.432 44 N HA 0.125 4.865 4.740 0.000 0.000 0.174 44 N C 0.542 176.058 175.510 0.009 0.000 1.037 44 N CA 0.309 53.345 53.050 -0.023 0.000 0.892 44 N CB 0.570 38.984 38.487 -0.122 0.000 1.049 44 N HN 0.765 nan 8.380 nan 0.000 0.442 45 R N -0.190 120.342 120.500 0.053 0.000 2.692 45 R HA 0.451 4.791 4.340 0.000 0.000 0.269 45 R C -3.213 173.145 176.300 0.098 0.000 1.030 45 R CA -1.467 54.681 56.100 0.079 0.000 0.882 45 R CB 0.722 31.058 30.300 0.061 0.000 1.250 45 R HN -0.239 nan 8.270 nan 0.000 0.465 46 P HA 0.004 nan 4.420 nan 0.000 0.265 46 P C 0.571 177.923 177.300 0.087 0.000 1.193 46 P CA 1.485 64.657 63.100 0.120 0.000 0.765 46 P CB 0.673 32.471 31.700 0.162 0.000 0.823 47 G N 2.134 110.970 108.800 0.060 0.000 2.213 47 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 47 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 47 G C -0.237 174.667 174.900 0.008 0.000 0.991 47 G CA -0.104 45.020 45.100 0.041 0.000 0.629 47 G HN 0.613 nan 8.290 nan 0.000 0.517 48 E N -0.769 119.434 120.200 0.005 0.000 2.336 48 E HA 0.758 5.108 4.350 0.000 0.000 0.267 48 E C -1.075 175.434 176.600 -0.151 0.000 0.906 48 E CA -1.116 55.231 56.400 -0.088 0.000 0.781 48 E CB 3.155 32.932 29.700 0.129 0.000 1.261 48 E HN 0.224 nan 8.360 nan 0.000 0.436 49 V N 1.617 121.310 119.914 -0.369 0.000 2.841 49 V HA 0.449 4.569 4.120 0.000 0.000 0.310 49 V C -1.459 174.392 176.094 -0.406 0.000 1.090 49 V CA -0.764 61.324 62.300 -0.353 0.000 0.930 49 V CB 1.463 32.887 31.823 -0.666 0.000 1.014 49 V HN 0.550 nan 8.190 nan 0.000 0.425 50 F N 2.332 122.227 119.950 -0.092 0.000 2.467 50 F HA 0.646 5.173 4.527 0.000 0.000 0.336 50 F C 0.108 176.050 175.800 0.237 0.000 1.123 50 F CA -0.328 57.719 58.000 0.078 0.000 0.964 50 F CB 1.650 40.665 39.000 0.025 0.000 1.136 50 F HN 0.380 nan 8.300 nan 0.000 0.447 51 C N 2.319 121.889 119.300 0.449 0.000 2.507 51 C HA 0.415 4.875 4.460 0.000 0.000 0.319 51 C C -0.165 174.954 174.990 0.215 0.000 1.208 51 C CA -1.047 58.166 59.018 0.325 0.000 1.619 51 C CB 1.521 29.333 27.740 0.119 0.000 2.230 51 C HN 0.765 nan 8.230 nan 0.000 0.492 52 E N 2.350 122.428 120.200 -0.203 0.000 2.115 52 E HA 0.323 4.673 4.350 0.000 0.000 0.282 52 E C -0.387 176.062 176.600 -0.252 0.000 0.987 52 E CA -0.230 55.789 56.400 -0.635 0.000 0.797 52 E CB 0.630 29.603 29.700 -1.212 0.000 1.086 52 E HN 0.583 nan 8.360 nan 0.000 0.397 53 R N 3.299 123.700 120.500 -0.165 0.000 2.360 53 R HA 0.398 4.738 4.340 0.000 0.000 0.318 53 R C -0.682 175.563 176.300 -0.091 0.000 0.950 53 R CA 0.190 56.252 56.100 -0.063 0.000 0.837 53 R CB 1.189 31.508 30.300 0.031 0.000 1.165 53 R HN 0.669 nan 8.270 nan 0.000 0.458 54 A N 3.243 126.013 122.820 -0.082 0.000 2.560 54 A HA -0.228 4.092 4.320 0.000 0.000 0.299 54 A C 0.612 178.133 177.584 -0.106 0.000 1.484 54 A CA 1.225 53.218 52.037 -0.073 0.000 0.749 54 A CB -1.866 17.111 19.000 -0.037 0.000 1.072 54 A HN 1.165 nan 8.150 nan 0.000 0.426 55 S N -3.968 111.628 115.700 -0.173 0.000 3.380 55 S HA -0.086 4.384 4.470 0.000 0.000 0.300 55 S C 0.528 174.993 174.600 -0.225 0.000 1.255 55 S CA 1.527 59.606 58.200 -0.201 0.000 0.963 55 S CB -1.940 61.199 63.200 -0.102 0.000 1.106 55 S HN 2.578 nan 8.310 nan 0.000 0.629 56 A N -0.370 122.299 122.820 -0.251 0.000 2.386 56 A HA 0.715 5.035 4.320 0.000 0.000 0.311 56 A C -0.583 176.880 177.584 -0.202 0.000 1.068 56 A CA -0.741 51.205 52.037 -0.151 0.000 0.743 56 A CB 0.914 19.902 19.000 -0.019 0.000 1.258 56 A HN 0.358 nan 8.150 nan 0.000 0.429 57 W N 0.914 122.285 121.300 0.117 0.000 2.376 57 W HA 0.571 5.231 4.660 0.000 0.000 0.322 57 W C 0.295 176.928 176.519 0.190 0.000 1.160 57 W CA 0.113 57.567 57.345 0.182 0.000 1.218 57 W CB 1.048 30.640 29.460 0.219 0.000 1.205 57 W HN 0.636 nan 8.180 nan 0.000 0.559 58 E N 1.483 121.939 120.200 0.426 0.000 2.248 58 E HA 0.200 4.550 4.350 0.000 0.000 0.267 58 E C -1.732 174.803 176.600 -0.108 0.000 0.877 58 E CA -1.290 55.186 56.400 0.126 0.000 0.759 58 E CB 2.204 31.923 29.700 0.032 0.000 1.182 58 E HN 0.391 nan 8.360 nan 0.000 0.418 59 Y N 2.545 122.536 120.300 -0.514 0.000 2.308 59 Y HA 0.398 4.948 4.550 0.000 0.000 0.329 59 Y C -1.497 173.888 175.900 -0.858 0.000 1.111 59 Y CA -0.371 57.199 58.100 -0.884 0.000 1.179 59 Y CB 0.588 38.621 38.460 -0.712 0.000 1.201 59 Y HN 0.453 nan 8.280 nan 0.000 0.483 60 Y N 3.645 123.178 120.300 -1.278 0.000 2.421 60 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 60 Y C -0.355 174.881 175.900 -1.107 0.000 0.996 60 Y CA -1.206 56.342 58.100 -0.919 0.000 1.046 60 Y CB 1.808 39.964 38.460 -0.505 0.000 1.226 60 Y HN 0.795 nan 8.280 nan 0.000 0.445 61 A N 2.819 125.317 122.820 -0.537 0.000 2.302 61 A HA 0.615 4.935 4.320 0.000 0.000 0.295 61 A C -0.891 176.646 177.584 -0.079 0.000 1.235 61 A CA -0.446 51.432 52.037 -0.265 0.000 0.876 61 A CB -0.162 18.820 19.000 -0.031 0.000 1.133 61 A HN 0.527 nan 8.150 nan 0.000 0.533 62 V N 6.713 126.581 119.914 -0.077 0.000 2.284 62 V HA 0.223 4.343 4.120 0.000 0.000 0.274 62 V C -1.439 174.652 176.094 -0.005 0.000 1.023 62 V CA -0.922 61.376 62.300 -0.004 0.000 0.808 62 V CB 1.133 32.953 31.823 -0.004 0.000 1.035 62 V HN 0.849 nan 8.190 nan 0.000 0.445 63 P HA -0.105 nan 4.420 nan 0.000 0.214 63 P C 0.868 178.164 177.300 -0.006 0.000 1.162 63 P CA 1.131 64.236 63.100 0.009 0.000 0.879 63 P CB 0.320 32.026 31.700 0.011 0.000 0.786 64 N N -0.332 118.349 118.700 -0.032 0.000 2.523 64 N HA 0.025 4.765 4.740 0.000 0.000 0.208 64 N C 0.032 175.459 175.510 -0.138 0.000 1.313 64 N CA 0.179 53.188 53.050 -0.070 0.000 0.853 64 N CB -1.016 37.416 38.487 -0.092 0.000 1.090 64 N HN 0.077 nan 8.380 nan 0.000 0.463 65 L N 0.537 121.713 121.223 -0.078 0.000 2.709 65 L HA 0.276 4.616 4.340 0.000 0.000 0.236 65 L C -0.423 176.475 176.870 0.046 0.000 1.266 65 L CA -0.471 54.327 54.840 -0.070 0.000 0.987 65 L CB 0.088 42.127 42.059 -0.033 0.000 1.306 65 L HN -0.026 nan 8.230 nan 0.000 0.467 66 D N 0.040 120.488 120.400 0.079 0.000 2.362 66 D HA -0.146 4.494 4.640 0.000 0.000 0.238 66 D C 0.782 177.192 176.300 0.183 0.000 1.212 66 D CA 0.118 54.202 54.000 0.138 0.000 0.902 66 D CB 0.718 41.604 40.800 0.144 0.000 1.180 66 D HN 0.386 nan 8.370 nan 0.000 0.445 67 Y N 1.183 121.524 120.300 0.069 0.000 2.165 67 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 67 Y C 1.939 177.874 175.900 0.059 0.000 1.155 67 Y CA 1.942 60.072 58.100 0.051 0.000 1.164 67 Y CB 0.097 38.570 38.460 0.021 0.000 0.978 67 Y HN 0.367 nan 8.280 nan 0.000 0.513 68 E N -1.188 119.035 120.200 0.038 0.000 2.110 68 E HA -0.198 4.152 4.350 0.000 0.000 0.193 68 E C 2.019 178.609 176.600 -0.016 0.000 0.988 68 E CA 1.524 57.904 56.400 -0.034 0.000 0.804 68 E CB -0.462 29.286 29.700 0.080 0.000 0.745 68 E HN 0.684 nan 8.360 nan 0.000 0.458 69 H N -0.069 119.002 119.070 0.003 0.000 2.353 69 H HA -0.038 4.518 4.556 0.000 0.000 0.300 69 H C 1.679 176.997 175.328 -0.015 0.000 1.090 69 H CA 1.544 57.628 56.048 0.060 0.000 1.327 69 H CB -0.039 29.775 29.762 0.087 0.000 1.383 69 H HN 0.095 nan 8.280 nan 0.000 0.508 70 L N -0.414 120.797 121.223 -0.019 0.000 2.109 70 L HA -0.102 4.238 4.340 0.000 0.000 0.207 70 L C 2.453 179.187 176.870 -0.228 0.000 1.086 70 L CA 0.787 55.566 54.840 -0.100 0.000 0.760 70 L CB -0.272 41.762 42.059 -0.042 0.000 0.910 70 L HN 0.345 nan 8.230 nan 0.000 0.437 71 I N -0.761 119.609 120.570 -0.333 0.000 2.163 71 I HA -0.345 3.825 4.170 0.000 0.000 0.243 71 I C 2.814 178.772 176.117 -0.265 0.000 1.085 71 I CA 1.624 62.733 61.300 -0.317 0.000 1.347 71 I CB -0.265 37.505 38.000 -0.383 0.000 1.044 71 I HN 0.240 nan 8.210 nan 0.000 0.408 72 S N 0.744 116.265 115.700 -0.300 0.000 2.399 72 S HA -0.152 4.318 4.470 0.000 0.000 0.231 72 S C 2.071 176.236 174.600 -0.724 0.000 1.022 72 S CA 0.958 58.908 58.200 -0.416 0.000 0.983 72 S CB -0.268 62.744 63.200 -0.313 0.000 0.803 72 S HN 0.361 nan 8.310 nan 0.000 0.480 73 L N 0.861 121.685 121.223 -0.665 0.000 2.012 73 L HA -0.069 4.271 4.340 0.000 0.000 0.210 73 L C 2.475 179.190 176.870 -0.258 0.000 1.073 73 L CA 1.830 56.387 54.840 -0.472 0.000 0.748 73 L CB -1.335 40.591 42.059 -0.222 0.000 0.891 73 L HN 0.517 nan 8.230 nan 0.000 0.431 74 G N -0.682 108.000 108.800 -0.198 0.000 2.480 74 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 74 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 74 G C 1.518 176.360 174.900 -0.095 0.000 1.200 74 G CA 1.510 46.542 45.100 -0.113 0.000 0.782 74 G HN 0.504 nan 8.290 nan 0.000 0.554 75 T N 0.702 115.181 114.554 -0.126 0.000 2.720 75 T HA 0.030 4.380 4.350 0.000 0.000 0.268 75 T C 2.636 177.303 174.700 -0.056 0.000 1.037 75 T CA 1.910 63.961 62.100 -0.082 0.000 1.144 75 T CB -0.594 68.223 68.868 -0.085 0.000 0.864 75 T HN 0.407 nan 8.240 nan 0.000 0.444 76 A N 2.425 125.182 122.820 -0.105 0.000 1.908 76 A HA -0.134 4.186 4.320 0.000 0.000 0.218 76 A C 2.767 180.378 177.584 0.046 0.000 1.181 76 A CA 2.665 54.686 52.037 -0.026 0.000 0.627 76 A CB -1.590 17.382 19.000 -0.046 0.000 0.818 76 A HN 0.741 nan 8.150 nan 0.000 0.445 77 T N -2.123 112.441 114.554 0.017 0.000 2.821 77 T HA 0.110 4.460 4.350 0.000 0.000 0.267 77 T C 1.968 176.747 174.700 0.132 0.000 1.046 77 T CA 1.611 63.759 62.100 0.080 0.000 1.139 77 T CB -0.631 68.259 68.868 0.037 0.000 0.871 77 T HN 0.591 nan 8.240 nan 0.000 0.454 78 A N 2.425 125.285 122.820 0.066 0.000 1.865 78 A HA -0.079 4.241 4.320 0.000 0.000 0.217 78 A C 2.601 180.227 177.584 0.070 0.000 1.191 78 A CA 1.482 53.553 52.037 0.057 0.000 0.623 78 A CB -0.702 18.312 19.000 0.022 0.000 0.826 78 A HN 0.520 nan 8.150 nan 0.000 0.444 79 R N -2.083 118.461 120.500 0.074 0.000 2.152 79 R HA -0.102 4.238 4.340 0.000 0.000 0.232 79 R C 1.870 178.235 176.300 0.108 0.000 1.117 79 R CA 1.343 57.486 56.100 0.072 0.000 0.981 79 R CB -0.434 29.905 30.300 0.065 0.000 0.870 79 R HN 0.610 nan 8.270 nan 0.000 0.451 80 F N 0.418 120.374 119.950 0.010 0.000 2.293 80 F HA -0.091 4.436 4.527 0.000 0.000 0.300 80 F C 1.589 177.399 175.800 0.016 0.000 1.086 80 F CA 1.003 59.014 58.000 0.017 0.000 1.375 80 F CB 0.329 39.343 39.000 0.025 0.000 1.045 80 F HN -0.293 nan 8.300 nan 0.000 0.516 81 V N 0.421 120.318 119.914 -0.029 0.000 3.578 81 V HA 0.178 4.298 4.120 0.000 0.000 0.290 81 V C 0.363 176.416 176.094 -0.070 0.000 1.376 81 V CA 0.883 63.120 62.300 -0.104 0.000 1.083 81 V CB -1.278 30.552 31.823 0.011 0.000 0.911 81 V HN 0.426 nan 8.190 nan 0.000 0.433 82 D N -0.033 120.341 120.400 -0.044 0.000 2.760 82 D HA -0.219 4.421 4.640 0.000 0.000 0.244 82 D C 0.081 176.374 176.300 -0.010 0.000 1.123 82 D CA 1.314 55.297 54.000 -0.028 0.000 0.719 82 D CB -1.645 39.127 40.800 -0.046 0.000 1.045 82 D HN 0.569 nan 8.370 nan 0.000 0.426 83 Q N -0.811 118.992 119.800 0.005 0.000 2.683 83 Q HA 0.636 4.976 4.340 0.000 0.000 0.302 83 Q C -1.235 174.772 176.000 0.012 0.000 1.042 83 Q CA -0.555 55.254 55.803 0.009 0.000 0.773 83 Q CB 1.616 30.363 28.738 0.014 0.000 1.508 83 Q HN 0.656 nan 8.270 nan 0.000 0.459 84 D N 0.165 120.572 120.400 0.011 0.000 2.340 84 D HA 0.633 5.273 4.640 0.000 0.000 0.240 84 D C -0.959 175.347 176.300 0.009 0.000 1.001 84 D CA -0.552 53.453 54.000 0.009 0.000 0.888 84 D CB 1.808 42.612 40.800 0.008 0.000 1.310 84 D HN 0.437 nan 8.370 nan 0.000 0.474 85 I N 0.420 120.992 120.570 0.004 0.000 2.560 85 I HA 0.466 4.636 4.170 0.000 0.000 0.283 85 I C -1.318 174.799 176.117 0.001 0.000 1.115 85 I CA 0.153 61.455 61.300 0.003 0.000 1.066 85 I CB 0.893 38.891 38.000 -0.003 0.000 1.221 85 I HN 0.455 nan 8.210 nan 0.000 0.450 86 S N 3.148 118.854 115.700 0.011 0.000 3.121 86 S HA 0.434 4.904 4.470 0.000 0.000 0.324 86 S C 1.046 175.662 174.600 0.028 0.000 1.192 86 S CA 0.536 58.745 58.200 0.015 0.000 0.937 86 S CB 0.766 63.974 63.200 0.015 0.000 1.336 86 S HN 0.673 nan 8.310 nan 0.000 0.664 87 D N 0.378 120.799 120.400 0.034 0.000 2.221 87 D HA -0.082 4.558 4.640 0.000 0.000 0.204 87 D C 1.819 178.145 176.300 0.043 0.000 0.982 87 D CA 2.025 56.051 54.000 0.044 0.000 0.857 87 D CB -0.681 40.146 40.800 0.044 0.000 0.934 87 D HN 0.540 nan 8.370 nan 0.000 0.475 88 S N -2.252 113.469 115.700 0.035 0.000 2.535 88 S HA 0.205 4.675 4.470 0.000 0.000 0.214 88 S C 1.156 175.776 174.600 0.033 0.000 0.980 88 S CA -0.204 58.017 58.200 0.034 0.000 0.907 88 S CB 0.455 63.672 63.200 0.028 0.000 0.790 88 S HN 0.279 nan 8.310 nan 0.000 0.510 89 R N 1.665 122.184 120.500 0.032 0.000 2.674 89 R HA 0.306 4.646 4.340 0.000 0.000 0.270 89 R C -2.646 173.673 176.300 0.032 0.000 1.492 89 R CA -1.096 55.022 56.100 0.029 0.000 1.624 89 R CB 1.356 31.669 30.300 0.022 0.000 1.307 89 R HN 0.298 nan 8.270 nan 0.000 0.683 90 P HA 0.062 nan 4.420 nan 0.000 0.251 90 P C 0.252 177.578 177.300 0.043 0.000 1.223 90 P CA 0.270 63.398 63.100 0.046 0.000 0.796 90 P CB 0.705 32.444 31.700 0.065 0.000 1.068 91 V N 1.798 121.736 119.914 0.039 0.000 2.384 91 V HA 0.370 4.490 4.120 0.000 0.000 0.287 91 V C -0.253 175.858 176.094 0.029 0.000 1.020 91 V CA -0.726 61.595 62.300 0.035 0.000 0.850 91 V CB 1.818 33.663 31.823 0.036 0.000 0.987 91 V HN -0.107 nan 8.190 nan 0.000 0.436 92 L N 4.301 125.541 121.223 0.028 0.000 2.385 92 L HA 0.758 5.098 4.340 0.000 0.000 0.273 92 L C -0.266 176.624 176.870 0.033 0.000 0.990 92 L CA 0.316 55.173 54.840 0.028 0.000 0.821 92 L CB 2.307 44.381 42.059 0.025 0.000 1.279 92 L HN 0.625 nan 8.230 nan 0.000 0.412 93 S N 2.989 118.711 115.700 0.036 0.000 2.502 93 S HA 0.977 5.447 4.470 0.000 0.000 0.304 93 S C -0.943 173.689 174.600 0.054 0.000 1.097 93 S CA 0.033 58.258 58.200 0.041 0.000 1.045 93 S CB 1.259 64.480 63.200 0.035 0.000 1.019 93 S HN 0.997 nan 8.310 nan 0.000 0.481 94 A N 3.913 126.772 122.820 0.066 0.000 2.606 94 A HA 0.799 5.119 4.320 0.000 0.000 0.293 94 A C -1.613 176.033 177.584 0.104 0.000 1.082 94 A CA -0.666 51.430 52.037 0.097 0.000 0.685 94 A CB 1.057 20.133 19.000 0.127 0.000 1.284 94 A HN 0.737 nan 8.150 nan 0.000 0.408 95 I N 1.841 122.497 120.570 0.143 0.000 2.382 95 I HA 0.319 4.489 4.170 0.000 0.000 0.286 95 I C -0.477 175.771 176.117 0.219 0.000 1.002 95 I CA -0.367 61.019 61.300 0.142 0.000 1.135 95 I CB 1.418 39.486 38.000 0.113 0.000 1.288 95 I HN 0.517 nan 8.210 nan 0.000 0.448 96 L N 7.172 128.469 121.223 0.124 0.000 2.466 96 L HA 0.260 4.601 4.340 0.000 0.000 0.257 96 L C -1.316 175.605 176.870 0.085 0.000 1.189 96 L CA -1.365 53.494 54.840 0.033 0.000 0.813 96 L CB 0.291 42.329 42.059 -0.034 0.000 1.118 96 L HN 0.360 nan 8.230 nan 0.000 0.471 97 P HA -0.087 nan 4.420 nan 0.000 0.222 97 P C 1.121 178.475 177.300 0.091 0.000 1.147 97 P CA 1.110 64.280 63.100 0.115 0.000 0.790 97 P CB 0.197 31.938 31.700 0.068 0.000 0.780 98 M N -1.804 117.833 119.600 0.061 0.000 2.568 98 M HA 0.275 4.755 4.480 0.000 0.000 0.226 98 M C 1.195 177.569 176.300 0.124 0.000 1.148 98 M CA 0.669 56.021 55.300 0.088 0.000 1.007 98 M CB -1.042 31.600 32.600 0.069 0.000 1.651 98 M HN 0.162 nan 8.290 nan 0.000 0.488 99 G N 0.701 109.565 108.800 0.106 0.000 2.176 99 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 99 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 99 G C -0.164 174.771 174.900 0.059 0.000 0.986 99 G CA -0.170 44.987 45.100 0.094 0.000 0.643 99 G HN 0.458 nan 8.290 nan 0.000 0.522 100 E N 1.217 121.454 120.200 0.061 0.000 2.360 100 E HA 0.483 4.833 4.350 0.000 0.000 0.269 100 E C 0.906 177.535 176.600 0.049 0.000 1.022 100 E CA -0.203 56.225 56.400 0.046 0.000 0.887 100 E CB 0.396 30.127 29.700 0.051 0.000 0.990 100 E HN 0.686 nan 8.360 nan 0.000 0.426 101 R N 2.846 123.371 120.500 0.042 0.000 2.349 101 R HA 0.575 4.915 4.340 0.000 0.000 0.299 101 R C -0.423 175.908 176.300 0.052 0.000 1.027 101 R CA -0.618 55.512 56.100 0.049 0.000 0.958 101 R CB 0.874 31.199 30.300 0.042 0.000 1.047 101 R HN 0.540 nan 8.270 nan 0.000 0.468 102 I N 1.859 122.462 120.570 0.055 0.000 2.466 102 I HA 0.174 4.344 4.170 0.000 0.000 0.289 102 I C -1.324 174.821 176.117 0.047 0.000 1.026 102 I CA -0.936 60.395 61.300 0.051 0.000 1.078 102 I CB 2.172 40.200 38.000 0.047 0.000 1.249 102 I HN 0.658 nan 8.210 nan 0.000 0.429 103 Q N 7.272 127.098 119.800 0.043 0.000 2.333 103 Q HA 0.629 4.969 4.340 0.000 0.000 0.265 103 Q C -1.748 174.270 176.000 0.030 0.000 0.989 103 Q CA -0.236 55.589 55.803 0.036 0.000 0.842 103 Q CB 1.577 30.334 28.738 0.032 0.000 1.262 103 Q HN 0.664 nan 8.270 nan 0.000 0.451 104 I N 4.093 124.678 120.570 0.026 0.000 2.418 104 I HA 0.450 4.620 4.170 0.000 0.000 0.287 104 I C -1.022 175.109 176.117 0.023 0.000 1.008 104 I CA -1.036 60.276 61.300 0.020 0.000 1.104 104 I CB 2.016 40.022 38.000 0.010 0.000 1.264 104 I HN 0.330 nan 8.210 nan 0.000 0.438 105 V N 6.309 126.240 119.914 0.028 0.000 2.495 105 V HA 0.570 4.691 4.120 0.000 0.000 0.298 105 V C -0.175 175.950 176.094 0.052 0.000 1.031 105 V CA -0.708 61.617 62.300 0.042 0.000 0.871 105 V CB 1.775 33.626 31.823 0.047 0.000 0.988 105 V HN 0.825 nan 8.190 nan 0.000 0.432 106 R N 4.875 125.410 120.500 0.058 0.000 2.873 106 R HA 0.712 5.052 4.340 0.000 0.000 0.264 106 R C -2.737 173.623 176.300 0.100 0.000 1.026 106 R CA -2.190 53.949 56.100 0.066 0.000 1.002 106 R CB 0.274 30.590 30.300 0.027 0.000 1.174 106 R HN 0.324 nan 8.270 nan 0.000 0.488 107 P HA 0.175 nan 4.420 nan 0.000 0.258 107 P C -2.104 175.265 177.300 0.114 0.000 1.559 107 P CA -0.585 62.591 63.100 0.126 0.000 0.855 107 P CB -0.184 31.571 31.700 0.092 0.000 1.594 108 P HA 0.036 nan 4.420 nan 0.000 0.216 108 P C 1.378 178.775 177.300 0.161 0.000 1.151 108 P CA 0.896 64.063 63.100 0.112 0.000 0.863 108 P CB -0.141 31.613 31.700 0.090 0.000 0.790 109 A N -0.717 122.201 122.820 0.163 0.000 2.119 109 A HA 0.052 4.372 4.320 0.000 0.000 0.216 109 A C 1.410 179.140 177.584 0.243 0.000 1.152 109 A CA 0.941 53.094 52.037 0.193 0.000 0.708 109 A CB -1.291 17.789 19.000 0.133 0.000 0.805 109 A HN 0.453 nan 8.150 nan 0.000 0.460 110 C N -2.353 117.097 119.300 0.250 0.000 2.771 110 C HA 0.690 5.150 4.460 0.000 0.000 0.333 110 C C 0.294 175.529 174.990 0.408 0.000 1.267 110 C CA -1.280 57.918 59.018 0.299 0.000 1.721 110 C CB 0.699 28.544 27.740 0.174 0.000 2.222 110 C HN 0.560 nan 8.230 nan 0.000 0.485 111 E N 0.646 121.140 120.200 0.489 0.000 2.604 111 E HA -0.098 4.252 4.350 0.000 0.000 0.267 111 E C -0.179 176.560 176.600 0.232 0.000 0.970 111 E CA 0.546 57.212 56.400 0.444 0.000 0.956 111 E CB 0.252 30.229 29.700 0.463 0.000 0.939 111 E HN 0.826 nan 8.360 nan 0.000 0.465 112 H N 2.288 121.388 119.070 0.051 0.000 2.871 112 H HA 0.132 4.688 4.556 0.000 0.000 0.355 112 H C 1.059 176.351 175.328 -0.060 0.000 1.092 112 H CA 1.686 57.722 56.048 -0.019 0.000 1.420 112 H CB 0.643 30.359 29.762 -0.077 0.000 1.400 112 H HN 0.742 nan 8.280 nan 0.000 0.604 113 G N 3.171 111.567 108.800 -0.673 0.000 2.179 113 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 113 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 113 G C 0.060 174.768 174.900 -0.321 0.000 1.010 113 G CA 0.639 45.293 45.100 -0.744 0.000 0.736 113 G HN 0.828 nan 8.290 nan 0.000 0.513 114 T N 0.277 114.840 114.554 0.014 0.000 2.912 114 T HA 0.667 5.017 4.350 0.000 0.000 0.299 114 T C -0.223 174.633 174.700 0.260 0.000 1.052 114 T CA -0.502 61.706 62.100 0.181 0.000 0.996 114 T CB 1.782 70.731 68.868 0.135 0.000 1.070 114 T HN 0.277 nan 8.240 nan 0.000 0.465 115 I N 1.982 122.674 120.570 0.202 0.000 2.608 115 I HA 0.482 4.652 4.170 0.000 0.000 0.295 115 I C -0.107 176.053 176.117 0.071 0.000 1.049 115 I CA -0.852 60.514 61.300 0.111 0.000 1.063 115 I CB 2.225 40.244 38.000 0.032 0.000 1.248 115 I HN 0.517 nan 8.210 nan 0.000 0.424 116 S N 5.263 120.993 115.700 0.049 0.000 2.433 116 S HA 0.667 5.137 4.470 0.000 0.000 0.310 116 S C -0.833 173.780 174.600 0.021 0.000 1.097 116 S CA -0.419 57.796 58.200 0.024 0.000 1.103 116 S CB 0.802 64.008 63.200 0.010 0.000 0.992 116 S HN 0.329 nan 8.310 nan 0.000 0.469 117 V N 4.738 124.665 119.914 0.022 0.000 2.540 117 V HA 0.601 4.721 4.120 0.000 0.000 0.302 117 V C -0.259 175.857 176.094 0.037 0.000 1.035 117 V CA -0.690 61.628 62.300 0.030 0.000 0.873 117 V CB 2.049 33.894 31.823 0.037 0.000 0.992 117 V HN 0.906 nan 8.190 nan 0.000 0.428 118 T N 5.695 120.277 114.554 0.046 0.000 2.881 118 T HA 0.637 4.987 4.350 0.000 0.000 0.291 118 T C -0.493 174.253 174.700 0.077 0.000 0.990 118 T CA -0.134 62.008 62.100 0.069 0.000 0.976 118 T CB 1.032 69.938 68.868 0.063 0.000 0.970 118 T HN 0.418 nan 8.240 nan 0.000 0.438 119 I N 2.973 123.600 120.570 0.095 0.000 2.354 119 I HA 0.558 4.728 4.170 0.000 0.000 0.286 119 I C 0.757 176.928 176.117 0.091 0.000 1.007 119 I CA -0.842 60.509 61.300 0.085 0.000 1.167 119 I CB 1.020 39.070 38.000 0.083 0.000 1.320 119 I HN 0.616 nan 8.210 nan 0.000 0.458 120 R N 6.289 126.832 120.500 0.071 0.000 2.229 120 R HA 0.541 4.881 4.340 0.000 0.000 0.328 120 R C -0.388 175.929 176.300 0.027 0.000 1.009 120 R CA -0.729 55.403 56.100 0.054 0.000 0.864 120 R CB 0.332 30.660 30.300 0.047 0.000 1.085 120 R HN 0.562 nan 8.270 nan 0.000 0.453 121 K N 3.223 123.633 120.400 0.015 0.000 2.144 121 K HA 0.367 4.687 4.320 0.000 0.000 0.270 121 K C -2.274 174.265 176.600 -0.101 0.000 1.005 121 K CA -1.562 54.722 56.287 -0.006 0.000 0.932 121 K CB 1.328 33.849 32.500 0.034 0.000 1.021 121 K HN 0.426 nan 8.250 nan 0.000 0.462 122 P HA -0.041 nan 4.420 nan 0.000 0.269 122 P C -0.586 176.315 177.300 -0.665 0.000 1.209 122 P CA -0.132 62.683 63.100 -0.475 0.000 0.776 122 P CB 0.625 31.893 31.700 -0.719 0.000 0.876 123 S N 1.738 117.117 115.700 -0.534 0.000 2.452 123 S HA 0.350 4.820 4.470 0.000 0.000 0.284 123 S C -0.044 174.293 174.600 -0.439 0.000 1.171 123 S CA -0.421 57.563 58.200 -0.359 0.000 1.064 123 S CB -0.670 62.432 63.200 -0.163 0.000 0.967 123 S HN 0.318 nan 8.310 nan 0.000 0.484 124 F N 1.832 121.790 119.950 0.012 0.000 2.728 124 F HA 0.195 4.722 4.527 0.000 0.000 0.314 124 F C 1.315 177.117 175.800 0.005 0.000 1.094 124 F CA -0.576 57.430 58.000 0.010 0.000 1.217 124 F CB 0.409 39.413 39.000 0.007 0.000 1.056 124 F HN 0.392 nan 8.300 nan 0.000 0.577 125 T N 2.971 117.608 114.554 0.138 0.000 2.908 125 T HA 0.122 4.472 4.350 0.000 0.000 0.301 125 T C 0.265 174.999 174.700 0.058 0.000 1.019 125 T CA 0.098 62.243 62.100 0.074 0.000 1.152 125 T CB 0.248 69.132 68.868 0.027 0.000 0.966 125 T HN 0.106 nan 8.240 nan 0.000 0.540 126 R N 1.850 122.371 120.500 0.034 0.000 2.387 126 R HA 0.736 5.076 4.340 0.000 0.000 0.314 126 R C 0.170 176.450 176.300 -0.034 0.000 0.958 126 R CA -0.741 55.372 56.100 0.022 0.000 0.846 126 R CB 1.290 31.609 30.300 0.032 0.000 1.147 126 R HN 0.673 nan 8.270 nan 0.000 0.447 127 R N 0.586 121.055 120.500 -0.052 0.000 2.651 127 R HA 0.436 4.776 4.340 0.000 0.000 0.278 127 R C -0.094 176.196 176.300 -0.016 0.000 1.010 127 R CA -0.821 55.185 56.100 -0.157 0.000 0.896 127 R CB 1.119 31.102 30.300 -0.528 0.000 1.211 127 R HN 0.807 nan 8.270 nan 0.000 0.456 128 T N -0.818 113.743 114.554 0.012 0.000 2.824 128 T HA 0.442 4.792 4.350 0.000 0.000 0.277 128 T C 1.542 176.389 174.700 0.245 0.000 0.975 128 T CA -0.551 61.618 62.100 0.114 0.000 0.966 128 T CB 0.743 69.656 68.868 0.075 0.000 1.054 128 T HN 0.447 nan 8.240 nan 0.000 0.533 129 L N -0.038 121.344 121.223 0.265 0.000 2.079 129 L HA -0.100 4.240 4.340 0.000 0.000 0.210 129 L C 2.872 179.941 176.870 0.332 0.000 1.081 129 L CA 1.525 56.575 54.840 0.350 0.000 0.752 129 L CB -0.605 41.567 42.059 0.188 0.000 0.896 129 L HN 0.729 nan 8.230 nan 0.000 0.433 130 E N -0.033 120.279 120.200 0.187 0.000 2.110 130 E HA -0.196 4.154 4.350 0.000 0.000 0.193 130 E C 1.774 178.456 176.600 0.137 0.000 0.988 130 E CA 1.118 57.602 56.400 0.140 0.000 0.804 130 E CB -0.108 29.638 29.700 0.076 0.000 0.745 130 E HN 0.393 nan 8.360 nan 0.000 0.458 131 D N -0.555 119.899 120.400 0.090 0.000 2.097 131 D HA -0.159 4.481 4.640 0.000 0.000 0.195 131 D C 1.722 178.023 176.300 0.002 0.000 0.989 131 D CA 1.034 55.031 54.000 -0.005 0.000 0.827 131 D CB -0.435 40.294 40.800 -0.117 0.000 0.966 131 D HN 0.297 nan 8.370 nan 0.000 0.456 132 Y N 1.359 121.702 120.300 0.072 0.000 2.165 132 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 132 Y C 2.543 178.454 175.900 0.018 0.000 1.155 132 Y CA 1.227 59.320 58.100 -0.013 0.000 1.164 132 Y CB -0.260 38.149 38.460 -0.086 0.000 0.978 132 Y HN -0.065 nan 8.280 nan 0.000 0.513 133 A N 0.109 123.194 122.820 0.441 0.000 1.851 133 A HA -0.312 4.008 4.320 0.000 0.000 0.216 133 A C 2.246 179.952 177.584 0.204 0.000 1.195 133 A CA 2.526 54.829 52.037 0.443 0.000 0.622 133 A CB -1.509 17.719 19.000 0.381 0.000 0.831 133 A HN 0.477 nan 8.150 nan 0.000 0.444 134 Q N -2.218 117.664 119.800 0.137 0.000 2.291 134 Q HA -0.043 4.297 4.340 0.000 0.000 0.206 134 Q C 2.015 178.047 176.000 0.053 0.000 0.976 134 Q CA 2.423 58.271 55.803 0.075 0.000 0.875 134 Q CB -1.453 27.316 28.738 0.051 0.000 0.927 134 Q HN 1.112 nan 8.270 nan 0.000 0.450 135 Q N -0.990 118.841 119.800 0.052 0.000 2.360 135 Q HA 0.486 4.826 4.340 0.000 0.000 0.202 135 Q C 1.661 177.691 176.000 0.050 0.000 0.915 135 Q CA 0.961 56.783 55.803 0.033 0.000 0.943 135 Q CB -0.377 28.360 28.738 -0.001 0.000 1.064 135 Q HN 1.944 nan 8.270 nan 0.000 0.511 136 G N -3.172 105.662 108.800 0.056 0.000 2.149 136 G HA2 -0.075 3.885 3.960 0.000 0.000 0.235 136 G HA3 -0.075 3.885 3.960 0.000 0.000 0.235 136 G C 0.745 175.658 174.900 0.021 0.000 1.018 136 G CA 0.458 45.582 45.100 0.040 0.000 0.728 136 G HN 1.455 nan 8.290 nan 0.000 0.508 137 F N -0.712 119.183 119.950 -0.092 0.000 2.558 137 F HA 0.556 5.083 4.527 0.000 0.000 0.298 137 F C 1.905 177.406 175.800 -0.499 0.000 1.119 137 F CA 1.302 59.116 58.000 -0.310 0.000 1.451 137 F CB -0.505 38.225 39.000 -0.451 0.000 1.091 137 F HN 0.304 nan 8.300 nan 0.000 0.563 138 F N -0.370 119.593 119.950 0.022 0.000 2.682 138 F HA 0.309 4.836 4.527 0.000 0.000 0.308 138 F C 2.056 177.816 175.800 -0.066 0.000 1.093 138 F CA 0.628 58.617 58.000 -0.018 0.000 1.244 138 F CB -0.287 38.702 39.000 -0.019 0.000 1.052 138 F HN 0.104 nan 8.300 nan 0.000 0.573 139 K N -0.434 119.940 120.400 -0.043 0.000 2.296 139 K HA -0.004 4.316 4.320 0.000 0.000 0.200 139 K C 1.140 177.551 176.600 -0.315 0.000 1.048 139 K CA 1.226 57.372 56.287 -0.236 0.000 0.966 139 K CB -1.087 31.165 32.500 -0.414 0.000 0.754 139 K HN 0.449 nan 8.250 nan 0.000 0.466 140 H N -0.342 118.742 119.070 0.023 0.000 2.542 140 H HA 0.198 4.754 4.556 0.000 0.000 0.283 140 H C -0.300 175.029 175.328 0.002 0.000 1.059 140 H CA -0.295 55.754 56.048 0.002 0.000 1.162 140 H CB -0.055 29.698 29.762 -0.015 0.000 1.539 140 H HN 0.086 nan 8.280 nan 0.000 0.543 141 V N 2.522 122.488 119.914 0.087 0.000 2.400 141 V HA 0.092 4.212 4.120 0.000 0.000 0.263 141 V C 1.230 177.349 176.094 0.041 0.000 1.026 141 V CA 0.136 62.474 62.300 0.064 0.000 1.077 141 V CB -0.840 31.023 31.823 0.067 0.000 1.054 141 V HN 0.470 nan 8.190 nan 0.000 0.477 142 R N 5.586 126.106 120.500 0.033 0.000 2.539 142 R HA 0.396 4.736 4.340 0.000 0.000 0.275 142 R C -0.872 175.433 176.300 0.009 0.000 1.077 142 R CA -1.041 55.068 56.100 0.016 0.000 1.097 142 R CB -1.198 29.104 30.300 0.004 0.000 1.018 142 R HN 0.669 nan 8.270 nan 0.000 0.483 143 P HA -0.124 nan 4.420 nan 0.000 0.216 143 P C 0.893 178.192 177.300 -0.002 0.000 1.150 143 P CA 2.889 65.989 63.100 -0.001 0.000 0.843 143 P CB 0.044 31.741 31.700 -0.004 0.000 0.787 144 M N -2.447 117.151 119.600 -0.004 0.000 2.575 144 M HA -0.138 4.342 4.480 0.000 0.000 0.212 144 M C 0.343 176.639 176.300 -0.007 0.000 0.479 144 M CA 0.537 55.834 55.300 -0.005 0.000 0.603 144 M CB -2.961 29.639 32.600 -0.001 0.000 2.193 144 M HN -0.012 nan 8.290 nan 0.000 0.810 145 S N 1.263 116.957 115.700 -0.010 0.000 2.565 145 S HA 0.695 5.165 4.470 0.000 0.000 0.276 145 S C 1.149 175.740 174.600 -0.014 0.000 1.326 145 S CA 0.170 58.363 58.200 -0.011 0.000 1.045 145 S CB 1.422 64.615 63.200 -0.013 0.000 0.918 145 S HN 1.775 nan 8.310 nan 0.000 0.505 146 K N 1.360 121.751 120.400 -0.015 0.000 3.000 146 K HA 0.253 4.573 4.320 0.000 0.000 0.265 146 K C 0.604 177.191 176.600 -0.022 0.000 1.260 146 K CA -0.026 56.249 56.287 -0.019 0.000 1.209 146 K CB -0.913 31.575 32.500 -0.021 0.000 1.484 146 K HN 0.509 nan 8.250 nan 0.000 0.283 147 S N -0.563 115.125 115.700 -0.020 0.000 2.629 147 S HA 0.403 4.873 4.470 0.000 0.000 0.236 147 S C 0.530 175.119 174.600 -0.019 0.000 1.010 147 S CA 0.402 58.590 58.200 -0.020 0.000 0.981 147 S CB -0.237 62.953 63.200 -0.017 0.000 0.919 147 S HN 1.774 nan 8.310 nan 0.000 0.514 148 L N 1.806 123.017 121.223 -0.019 0.000 2.805 148 L HA -0.075 4.265 4.340 0.000 0.000 0.688 148 L C 0.551 177.417 176.870 -0.007 0.000 1.050 148 L CA -0.005 54.829 54.840 -0.010 0.000 1.362 148 L CB -2.810 39.243 42.059 -0.010 0.000 1.968 148 L HN 0.666 nan 8.230 nan 0.000 0.923 149 T N 2.005 116.549 114.554 -0.016 0.000 2.647 149 T HA 0.143 4.493 4.350 0.000 0.000 0.238 149 T C -0.090 174.582 174.700 -0.047 0.000 1.019 149 T CA 0.437 62.506 62.100 -0.053 0.000 1.151 149 T CB -0.056 68.789 68.868 -0.039 0.000 1.026 149 T HN 1.117 nan 8.240 nan 0.000 0.463 150 P HA -0.185 nan 4.420 nan 0.000 0.220 150 P C 1.355 178.695 177.300 0.066 0.000 1.155 150 P CA 1.789 64.837 63.100 -0.086 0.000 0.880 150 P CB -0.169 31.400 31.700 -0.219 0.000 0.790 151 F N -0.487 119.471 119.950 0.014 0.000 2.146 151 F HA -0.150 4.377 4.527 0.000 0.000 0.298 151 F C 2.438 178.262 175.800 0.040 0.000 1.096 151 F CA 0.688 58.694 58.000 0.010 0.000 1.275 151 F CB -0.540 38.461 39.000 0.001 0.000 1.008 151 F HN -0.012 nan 8.300 nan 0.000 0.480 152 E N 0.161 120.519 120.200 0.263 0.000 2.077 152 E HA -0.258 4.092 4.350 0.000 0.000 0.193 152 E C 2.558 179.289 176.600 0.218 0.000 0.989 152 E CA 1.277 57.830 56.400 0.255 0.000 0.800 152 E CB -0.336 29.465 29.700 0.170 0.000 0.746 152 E HN 0.519 nan 8.360 nan 0.000 0.452 153 Q N 1.388 121.271 119.800 0.138 0.000 2.124 153 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 153 Q C 1.780 177.850 176.000 0.116 0.000 0.977 153 Q CA 1.932 57.798 55.803 0.105 0.000 0.850 153 Q CB -0.784 27.990 28.738 0.060 0.000 0.901 153 Q HN 0.449 nan 8.270 nan 0.000 0.429 154 E N -0.241 120.035 120.200 0.127 0.000 2.051 154 E HA -0.140 4.210 4.350 0.000 0.000 0.192 154 E C 2.114 178.766 176.600 0.087 0.000 0.991 154 E CA 1.192 57.651 56.400 0.098 0.000 0.799 154 E CB -0.160 29.605 29.700 0.109 0.000 0.748 154 E HN 0.652 nan 8.360 nan 0.000 0.449 155 L N 0.559 121.836 121.223 0.091 0.000 2.056 155 L HA -0.182 4.158 4.340 0.000 0.000 0.207 155 L C 2.649 179.696 176.870 0.295 0.000 1.078 155 L CA 0.746 55.617 54.840 0.051 0.000 0.749 155 L CB -0.289 41.629 42.059 -0.234 0.000 0.901 155 L HN 0.252 nan 8.230 nan 0.000 0.433 156 L N -0.561 120.870 121.223 0.347 0.000 2.083 156 L HA -0.206 4.134 4.340 0.000 0.000 0.209 156 L C 2.809 179.761 176.870 0.136 0.000 1.083 156 L CA 1.107 56.123 54.840 0.293 0.000 0.752 156 L CB -0.538 41.642 42.059 0.202 0.000 0.899 156 L HN 0.260 nan 8.230 nan 0.000 0.433 157 A N -0.122 122.760 122.820 0.103 0.000 1.930 157 A HA -0.157 4.163 4.320 0.000 0.000 0.217 157 A C 2.192 179.788 177.584 0.021 0.000 1.175 157 A CA 1.292 53.357 52.037 0.047 0.000 0.627 157 A CB -0.570 18.454 19.000 0.041 0.000 0.815 157 A HN 0.356 nan 8.150 nan 0.000 0.443 158 L N -0.617 120.641 121.223 0.057 0.000 2.027 158 L HA -0.181 4.159 4.340 0.000 0.000 0.206 158 L C 2.624 179.432 176.870 -0.105 0.000 1.074 158 L CA 1.892 56.747 54.840 0.026 0.000 0.745 158 L CB -0.415 41.717 42.059 0.121 0.000 0.898 158 L HN 0.405 nan 8.230 nan 0.000 0.433 159 K N 0.358 120.692 120.400 -0.109 0.000 2.032 159 K HA -0.260 4.060 4.320 0.000 0.000 0.209 159 K C 2.070 178.484 176.600 -0.310 0.000 1.048 159 K CA 1.791 57.825 56.287 -0.422 0.000 0.927 159 K CB -0.018 32.228 32.500 -0.423 0.000 0.712 159 K HN 0.261 nan 8.250 nan 0.000 0.441 160 E N -0.388 119.729 120.200 -0.138 0.000 2.085 160 E HA -0.173 4.177 4.350 0.000 0.000 0.194 160 E C 1.648 178.187 176.600 -0.103 0.000 0.994 160 E CA 1.119 57.465 56.400 -0.089 0.000 0.801 160 E CB -0.068 29.610 29.700 -0.036 0.000 0.743 160 E HN 0.440 nan 8.360 nan 0.000 0.453 161 A N -0.298 122.454 122.820 -0.114 0.000 2.119 161 A HA 0.093 4.413 4.320 0.000 0.000 0.217 161 A C 1.807 179.301 177.584 -0.150 0.000 1.153 161 A CA 1.181 53.158 52.037 -0.100 0.000 0.692 161 A CB -0.460 18.497 19.000 -0.071 0.000 0.799 161 A HN 0.455 nan 8.150 nan 0.000 0.458 162 G N -0.605 108.006 108.800 -0.315 0.000 2.136 162 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 162 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 162 G C 0.004 174.624 174.900 -0.467 0.000 0.989 162 G CA 0.407 45.217 45.100 -0.482 0.000 0.682 162 G HN 0.556 nan 8.290 nan 0.000 0.522 163 D N -0.040 120.148 120.400 -0.354 0.000 2.558 163 D HA 0.409 5.049 4.640 0.000 0.000 0.221 163 D C 1.287 177.516 176.300 -0.118 0.000 1.143 163 D CA -0.750 53.163 54.000 -0.146 0.000 1.010 163 D CB -0.380 40.385 40.800 -0.059 0.000 1.068 163 D HN 0.415 nan 8.370 nan 0.000 0.511 164 Y N 1.167 121.497 120.300 0.050 0.000 2.293 164 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 164 Y C 2.420 178.401 175.900 0.135 0.000 1.137 164 Y CA 0.683 58.829 58.100 0.077 0.000 1.202 164 Y CB -0.211 38.264 38.460 0.025 0.000 0.990 164 Y HN 0.325 nan 8.280 nan 0.000 0.537 165 M N -0.611 119.123 119.600 0.222 0.000 2.067 165 M HA -0.260 4.220 4.480 0.000 0.000 0.260 165 M C 2.178 178.541 176.300 0.106 0.000 1.069 165 M CA 1.934 57.321 55.300 0.144 0.000 1.117 165 M CB -0.152 32.507 32.600 0.098 0.000 1.334 165 M HN 0.136 nan 8.290 nan 0.000 0.407 166 S N 0.307 116.055 115.700 0.081 0.000 2.382 166 S HA -0.155 4.315 4.470 0.000 0.000 0.228 166 S C 1.496 176.115 174.600 0.031 0.000 1.027 166 S CA 1.377 59.598 58.200 0.036 0.000 0.991 166 S CB -0.616 62.595 63.200 0.018 0.000 0.823 166 S HN 0.592 nan 8.310 nan 0.000 0.469 167 F N 2.359 122.273 119.950 -0.059 0.000 2.095 167 F HA -0.141 4.386 4.527 0.000 0.000 0.298 167 F C 1.809 177.565 175.800 -0.074 0.000 1.104 167 F CA 1.438 59.385 58.000 -0.088 0.000 1.232 167 F CB -0.335 38.611 39.000 -0.089 0.000 0.987 167 F HN 0.100 nan 8.300 nan 0.000 0.475 168 L N -0.077 121.213 121.223 0.111 0.000 2.056 168 L HA -0.172 4.168 4.340 0.000 0.000 0.207 168 L C 2.709 179.523 176.870 -0.094 0.000 1.078 168 L CA 1.560 56.410 54.840 0.016 0.000 0.749 168 L CB -0.732 41.412 42.059 0.141 0.000 0.901 168 L HN 0.133 nan 8.230 nan 0.000 0.433 169 R N 0.054 120.517 120.500 -0.062 0.000 2.083 169 R HA -0.163 4.177 4.340 0.000 0.000 0.237 169 R C 2.532 178.741 176.300 -0.152 0.000 1.137 169 R CA 1.281 57.332 56.100 -0.083 0.000 0.951 169 R CB -0.048 30.221 30.300 -0.052 0.000 0.851 169 R HN 0.157 nan 8.270 nan 0.000 0.434 170 R N 0.341 120.720 120.500 -0.202 0.000 2.081 170 R HA -0.050 4.290 4.340 0.000 0.000 0.235 170 R C 2.209 178.307 176.300 -0.336 0.000 1.131 170 R CA 1.427 57.370 56.100 -0.262 0.000 0.960 170 R CB -0.913 29.229 30.300 -0.263 0.000 0.856 170 R HN 0.392 nan 8.270 nan 0.000 0.436 171 A N 0.577 123.127 122.820 -0.450 0.000 1.908 171 A HA -0.130 4.190 4.320 0.000 0.000 0.218 171 A C 2.469 179.908 177.584 -0.241 0.000 1.181 171 A CA 1.776 53.549 52.037 -0.440 0.000 0.627 171 A CB -0.580 18.081 19.000 -0.567 0.000 0.818 171 A HN 0.117 nan 8.150 nan 0.000 0.445 172 V N -0.330 119.474 119.914 -0.183 0.000 2.358 172 V HA -0.289 3.831 4.120 0.000 0.000 0.246 172 V C 2.599 178.618 176.094 -0.124 0.000 1.047 172 V CA 2.177 64.409 62.300 -0.114 0.000 1.035 172 V CB -0.886 30.890 31.823 -0.078 0.000 0.658 172 V HN 0.633 nan 8.190 nan 0.000 0.452 173 Q N -0.682 119.022 119.800 -0.160 0.000 2.119 173 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 173 Q C 1.680 177.551 176.000 -0.216 0.000 0.972 173 Q CA 1.047 56.746 55.803 -0.173 0.000 0.847 173 Q CB -0.088 28.537 28.738 -0.190 0.000 0.903 173 Q HN 0.376 nan 8.270 nan 0.000 0.433 174 L N 0.942 122.005 121.223 -0.266 0.000 2.627 174 L HA 0.040 4.380 4.340 0.000 0.000 0.232 174 L C -0.068 176.710 176.870 -0.154 0.000 1.150 174 L CA 0.928 55.584 54.840 -0.308 0.000 0.917 174 L CB -0.886 40.945 42.059 -0.380 0.000 1.104 174 L HN 0.230 nan 8.230 nan 0.000 0.445 175 E N -0.665 119.467 120.200 -0.112 0.000 2.476 175 E HA -0.233 4.117 4.350 0.000 0.000 0.251 175 E C -0.024 176.568 176.600 -0.012 0.000 1.130 175 E CA 0.122 56.493 56.400 -0.049 0.000 0.736 175 E CB -0.653 29.031 29.700 -0.027 0.000 1.298 175 E HN 0.314 nan 8.360 nan 0.000 0.400 176 R N 0.104 120.589 120.500 -0.025 0.000 2.543 176 R HA 0.181 4.521 4.340 0.000 0.000 0.277 176 R C 0.217 176.560 176.300 0.070 0.000 1.074 176 R CA -0.268 55.854 56.100 0.036 0.000 1.076 176 R CB 0.466 30.767 30.300 0.002 0.000 0.993 176 R HN -0.051 nan 8.270 nan 0.000 0.459 177 V N 5.418 125.410 119.914 0.129 0.000 2.470 177 V HA 0.147 4.267 4.120 0.000 0.000 0.276 177 V C 0.804 177.013 176.094 0.191 0.000 1.040 177 V CA 0.195 62.592 62.300 0.162 0.000 1.008 177 V CB 0.194 32.133 31.823 0.193 0.000 0.990 177 V HN 0.485 nan 8.190 nan 0.000 0.477 178 I N 5.484 126.145 120.570 0.152 0.000 2.406 178 I HA 0.459 4.629 4.170 0.000 0.000 0.290 178 I C -0.524 175.644 176.117 0.085 0.000 0.999 178 I CA -0.722 60.657 61.300 0.131 0.000 1.124 178 I CB 2.093 40.146 38.000 0.087 0.000 1.289 178 I HN 0.245 nan 8.210 nan 0.000 0.441 179 V N 6.914 126.861 119.914 0.054 0.000 2.384 179 V HA 0.303 4.423 4.120 0.000 0.000 0.287 179 V C 0.029 176.102 176.094 -0.035 0.000 1.020 179 V CA -0.757 61.514 62.300 -0.049 0.000 0.850 179 V CB 1.799 33.530 31.823 -0.154 0.000 0.987 179 V HN 0.391 nan 8.190 nan 0.000 0.436 180 V N 4.941 124.819 119.914 -0.060 0.000 2.408 180 V HA 0.684 4.804 4.120 0.000 0.000 0.267 180 V C 0.625 176.662 176.094 -0.094 0.000 1.047 180 V CA -0.079 62.187 62.300 -0.057 0.000 0.937 180 V CB 1.009 32.794 31.823 -0.064 0.000 0.999 180 V HN 0.987 nan 8.190 nan 0.000 0.472 181 A N 4.004 126.792 122.820 -0.054 0.000 2.330 181 A HA 1.058 5.378 4.320 0.000 0.000 0.329 181 A C 0.258 177.808 177.584 -0.056 0.000 1.135 181 A CA -0.023 51.998 52.037 -0.027 0.000 0.817 181 A CB 1.866 20.903 19.000 0.062 0.000 1.269 181 A HN 1.488 nan 8.150 nan 0.000 0.469 182 G N -0.274 108.510 108.800 -0.026 0.000 2.328 182 G HA2 0.471 4.431 3.960 0.000 0.000 0.299 182 G HA3 0.471 4.431 3.960 0.000 0.000 0.299 182 G C -0.909 173.987 174.900 -0.006 0.000 1.435 182 G CA -0.197 44.810 45.100 -0.155 0.000 0.865 182 G HN 1.168 nan 8.290 nan 0.000 0.601 183 E N -0.686 119.505 120.200 -0.014 0.000 2.369 183 E HA 0.537 4.887 4.350 0.000 0.000 0.255 183 E C -0.048 176.617 176.600 0.108 0.000 1.172 183 E CA -0.283 56.149 56.400 0.054 0.000 0.932 183 E CB 0.482 30.179 29.700 -0.005 0.000 1.040 183 E HN 0.319 nan 8.360 nan 0.000 0.454 184 T N 0.864 115.513 114.554 0.159 0.000 2.902 184 T HA 0.338 4.688 4.350 0.000 0.000 0.301 184 T C 0.898 175.631 174.700 0.055 0.000 1.012 184 T CA 0.523 62.718 62.100 0.157 0.000 1.151 184 T CB 0.384 69.239 68.868 -0.023 0.000 0.946 184 T HN 0.911 nan 8.240 nan 0.000 0.542 185 G N 2.321 111.154 108.800 0.054 0.000 2.182 185 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 185 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 185 G C 0.675 175.570 174.900 -0.008 0.000 1.042 185 G CA 0.259 45.368 45.100 0.015 0.000 0.775 185 G HN 1.085 nan 8.290 nan 0.000 0.501 186 S N -1.200 114.484 115.700 -0.027 0.000 2.539 186 S HA 0.484 4.954 4.470 0.000 0.000 0.221 186 S C 1.771 176.329 174.600 -0.070 0.000 0.987 186 S CA 0.902 59.064 58.200 -0.063 0.000 0.929 186 S CB 0.786 63.916 63.200 -0.117 0.000 0.832 186 S HN 2.280 nan 8.310 nan 0.000 0.492 187 G N 1.795 110.564 108.800 -0.052 0.000 2.142 187 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 187 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 187 G C 0.612 175.474 174.900 -0.064 0.000 1.015 187 G CA 0.322 45.394 45.100 -0.047 0.000 0.716 187 G HN 0.480 nan 8.290 nan 0.000 0.508 188 K N -0.529 119.819 120.400 -0.086 0.000 2.026 188 K HA -0.086 4.234 4.320 0.000 0.000 0.208 188 K C 2.667 179.217 176.600 -0.084 0.000 1.048 188 K CA 1.917 58.142 56.287 -0.103 0.000 0.929 188 K CB -0.328 32.081 32.500 -0.152 0.000 0.713 188 K HN 0.365 nan 8.250 nan 0.000 0.439 189 T N 0.865 115.372 114.554 -0.080 0.000 2.665 189 T HA -0.161 4.189 4.350 0.000 0.000 0.268 189 T C 1.934 176.604 174.700 -0.049 0.000 1.035 189 T CA 2.021 64.079 62.100 -0.070 0.000 1.151 189 T CB -0.491 68.338 68.868 -0.065 0.000 0.862 189 T HN 0.321 nan 8.240 nan 0.000 0.438 190 T N 2.294 116.828 114.554 -0.034 0.000 2.708 190 T HA -0.042 4.308 4.350 0.000 0.000 0.266 190 T C 1.892 176.585 174.700 -0.012 0.000 1.037 190 T CA 0.897 62.988 62.100 -0.015 0.000 1.146 190 T CB -0.507 68.356 68.868 -0.008 0.000 0.865 190 T HN 0.120 nan 8.240 nan 0.000 0.435 191 L N 0.958 122.168 121.223 -0.022 0.000 2.046 191 L HA 0.089 4.429 4.340 0.000 0.000 0.208 191 L C 2.412 179.275 176.870 -0.012 0.000 1.077 191 L CA 1.705 56.537 54.840 -0.014 0.000 0.747 191 L CB -0.709 41.335 42.059 -0.024 0.000 0.896 191 L HN 0.260 nan 8.230 nan 0.000 0.432 192 M N -0.970 118.613 119.600 -0.028 0.000 2.108 192 M HA -0.267 4.213 4.480 0.000 0.000 0.261 192 M C 2.160 178.447 176.300 -0.021 0.000 1.066 192 M CA 1.856 57.138 55.300 -0.031 0.000 1.107 192 M CB -0.164 32.403 32.600 -0.054 0.000 1.356 192 M HN 0.174 nan 8.290 nan 0.000 0.406 193 K N 0.060 120.449 120.400 -0.018 0.000 2.097 193 K HA -0.102 4.218 4.320 0.000 0.000 0.206 193 K C 2.020 178.636 176.600 0.027 0.000 1.049 193 K CA 1.361 57.648 56.287 0.001 0.000 0.933 193 K CB -0.304 32.200 32.500 0.006 0.000 0.717 193 K HN 0.478 nan 8.250 nan 0.000 0.442 194 A N 1.505 124.340 122.820 0.024 0.000 1.902 194 A HA -0.126 4.194 4.320 0.000 0.000 0.217 194 A C 2.114 179.721 177.584 0.039 0.000 1.181 194 A CA 1.220 53.279 52.037 0.036 0.000 0.623 194 A CB -0.576 18.442 19.000 0.029 0.000 0.818 194 A HN 0.157 nan 8.150 nan 0.000 0.443 195 L N -1.508 119.730 121.223 0.024 0.000 2.141 195 L HA -0.134 4.206 4.340 0.000 0.000 0.209 195 L C 2.729 179.612 176.870 0.021 0.000 1.094 195 L CA 1.191 56.042 54.840 0.018 0.000 0.763 195 L CB -0.408 41.656 42.059 0.009 0.000 0.908 195 L HN 0.388 nan 8.230 nan 0.000 0.437 196 M N -1.069 118.545 119.600 0.023 0.000 2.296 196 M HA -0.169 4.311 4.480 0.000 0.000 0.265 196 M C 2.077 178.457 176.300 0.134 0.000 1.064 196 M CA 1.280 56.593 55.300 0.022 0.000 1.109 196 M CB -0.107 32.484 32.600 -0.016 0.000 1.396 196 M HN 0.175 nan 8.290 nan 0.000 0.430 197 Q N 0.233 120.130 119.800 0.162 0.000 2.437 197 Q HA -0.090 4.250 4.340 0.000 0.000 0.210 197 Q C 1.326 177.442 176.000 0.194 0.000 0.972 197 Q CA 0.918 56.877 55.803 0.261 0.000 0.903 197 Q CB -0.118 28.730 28.738 0.184 0.000 0.967 197 Q HN 0.499 nan 8.270 nan 0.000 0.486 198 E N 0.030 120.285 120.200 0.090 0.000 2.478 198 E HA 0.103 4.453 4.350 0.000 0.000 0.194 198 E C 0.475 177.063 176.600 -0.020 0.000 1.045 198 E CA -0.089 56.313 56.400 0.002 0.000 0.868 198 E CB 0.376 30.064 29.700 -0.021 0.000 0.885 198 E HN 0.366 nan 8.360 nan 0.000 0.505 199 I N 3.303 123.909 120.570 0.060 0.000 2.556 199 I HA 0.046 4.216 4.170 0.000 0.000 0.284 199 I C -2.130 174.063 176.117 0.126 0.000 1.114 199 I CA -1.859 59.480 61.300 0.066 0.000 1.418 199 I CB 0.252 38.263 38.000 0.019 0.000 1.394 199 I HN -0.307 nan 8.210 nan 0.000 0.552 200 P HA -0.039 nan 4.420 nan 0.000 0.264 200 P C 0.271 177.651 177.300 0.133 0.000 1.183 200 P CA 0.410 63.453 63.100 -0.094 0.000 0.763 200 P CB 0.217 31.889 31.700 -0.047 0.000 0.807 201 F N 1.348 121.309 119.950 0.017 0.000 2.546 201 F HA -0.135 4.392 4.527 0.000 0.000 0.298 201 F C 1.656 177.481 175.800 0.041 0.000 1.120 201 F CA 0.241 58.169 58.000 -0.119 0.000 1.456 201 F CB -0.227 38.638 39.000 -0.226 0.000 1.088 201 F HN 0.340 nan 8.300 nan 0.000 0.572 202 D N -0.825 119.717 120.400 0.237 0.000 2.340 202 D HA -0.013 4.627 4.640 0.000 0.000 0.217 202 D C 0.236 176.659 176.300 0.205 0.000 1.081 202 D CA 0.017 54.144 54.000 0.211 0.000 0.842 202 D CB -0.389 40.525 40.800 0.190 0.000 0.934 202 D HN 0.245 nan 8.370 nan 0.000 0.511 203 Q N 0.595 120.505 119.800 0.182 0.000 2.230 203 Q HA 0.291 4.631 4.340 0.000 0.000 0.248 203 Q C -0.163 175.809 176.000 -0.046 0.000 0.915 203 Q CA -0.706 55.167 55.803 0.117 0.000 0.900 203 Q CB 2.188 30.983 28.738 0.096 0.000 1.229 203 Q HN 0.066 nan 8.270 nan 0.000 0.439 204 R N 2.731 123.118 120.500 -0.187 0.000 2.298 204 R HA 0.335 4.675 4.340 0.000 0.000 0.310 204 R C -1.140 175.015 176.300 -0.242 0.000 1.068 204 R CA -0.063 55.786 56.100 -0.420 0.000 0.957 204 R CB 0.263 30.090 30.300 -0.788 0.000 1.003 204 R HN 0.515 nan 8.270 nan 0.000 0.454 205 L N 6.364 127.442 121.223 -0.241 0.000 2.365 205 L HA 0.554 4.894 4.340 0.000 0.000 0.273 205 L C -0.441 176.322 176.870 -0.178 0.000 1.000 205 L CA -0.973 53.750 54.840 -0.194 0.000 0.819 205 L CB 2.087 44.000 42.059 -0.243 0.000 1.284 205 L HN 0.595 nan 8.230 nan 0.000 0.418 206 I N 1.813 122.292 120.570 -0.152 0.000 2.447 206 I HA 0.298 4.468 4.170 0.000 0.000 0.287 206 I C 0.015 176.062 176.117 -0.116 0.000 1.023 206 I CA -0.438 60.778 61.300 -0.140 0.000 1.083 206 I CB 2.350 40.272 38.000 -0.129 0.000 1.245 206 I HN 0.605 nan 8.210 nan 0.000 0.434 207 T N 4.343 118.831 114.554 -0.111 0.000 2.837 207 T HA 0.737 5.087 4.350 0.000 0.000 0.285 207 T C -0.457 174.161 174.700 -0.137 0.000 0.984 207 T CA -0.562 61.482 62.100 -0.094 0.000 1.049 207 T CB 1.546 70.397 68.868 -0.030 0.000 0.947 207 T HN 0.347 nan 8.240 nan 0.000 0.472 208 I N 3.250 123.761 120.570 -0.098 0.000 2.411 208 I HA 0.455 4.625 4.170 0.000 0.000 0.284 208 I C 0.068 176.176 176.117 -0.014 0.000 1.012 208 I CA -0.578 60.687 61.300 -0.058 0.000 1.119 208 I CB 1.132 39.150 38.000 0.030 0.000 1.261 208 I HN 0.865 nan 8.210 nan 0.000 0.448 209 E N 4.437 124.564 120.200 -0.121 0.000 2.449 209 E HA 0.329 4.679 4.350 0.000 0.000 0.278 209 E C -1.125 175.261 176.600 -0.355 0.000 0.992 209 E CA -0.683 55.642 56.400 -0.125 0.000 0.807 209 E CB 2.015 31.617 29.700 -0.164 0.000 1.350 209 E HN 0.493 nan 8.360 nan 0.000 0.462 210 D N 0.001 120.109 120.400 -0.487 0.000 2.423 210 D HA 0.039 4.679 4.640 0.000 0.000 0.212 210 D C 0.766 176.977 176.300 -0.148 0.000 1.060 210 D CA 0.487 54.146 54.000 -0.568 0.000 0.872 210 D CB 0.336 40.622 40.800 -0.856 0.000 1.012 210 D HN 0.269 nan 8.370 nan 0.000 0.503 211 V N -1.700 118.171 119.914 -0.071 0.000 2.495 211 V HA 0.624 4.744 4.120 0.000 0.000 0.298 211 V C -3.012 173.096 176.094 0.024 0.000 1.031 211 V CA -2.503 59.781 62.300 -0.026 0.000 0.871 211 V CB 1.753 33.546 31.823 -0.049 0.000 0.988 211 V HN -0.273 nan 8.190 nan 0.000 0.432 212 P HA 0.384 nan 4.420 nan 0.000 0.269 212 P C -0.120 176.966 177.300 -0.355 0.000 1.252 212 P CA 0.330 63.434 63.100 0.007 0.000 0.780 212 P CB 0.659 32.403 31.700 0.072 0.000 0.829 213 E N 1.744 121.543 120.200 -0.668 0.000 2.614 213 E HA 0.117 4.467 4.350 0.000 0.000 0.201 213 E C 0.350 176.352 176.600 -0.995 0.000 0.889 213 E CA -0.012 55.906 56.400 -0.804 0.000 1.564 213 E CB 0.099 29.615 29.700 -0.307 0.000 1.623 213 E HN 0.282 nan 8.360 nan 0.000 0.898 214 L N 3.129 123.937 121.223 -0.691 0.000 2.583 214 L HA 0.270 4.610 4.340 0.000 0.000 0.239 214 L C -0.593 176.069 176.870 -0.347 0.000 1.347 214 L CA -0.357 54.242 54.840 -0.402 0.000 1.246 214 L CB -0.724 41.204 42.059 -0.218 0.000 1.496 214 L HN -0.034 nan 8.230 nan 0.000 0.413 215 F N 1.104 121.017 119.950 -0.062 0.000 2.506 215 F HA 0.153 4.680 4.527 0.000 0.000 0.351 215 F C 0.597 176.380 175.800 -0.029 0.000 1.136 215 F CA -0.295 57.679 58.000 -0.042 0.000 1.298 215 F CB 0.291 39.266 39.000 -0.042 0.000 1.145 215 F HN 0.084 nan 8.300 nan 0.000 0.593 216 L N 4.906 126.186 121.223 0.096 0.000 2.556 216 L HA 0.257 4.597 4.340 0.000 0.000 0.243 216 L C -1.651 175.195 176.870 -0.041 0.000 1.331 216 L CA -1.222 53.579 54.840 -0.065 0.000 0.927 216 L CB 1.004 42.834 42.059 -0.381 0.000 1.219 216 L HN 0.414 nan 8.230 nan 0.000 0.490 217 P HA -0.110 nan 4.420 nan 0.000 0.220 217 P C 0.244 177.451 177.300 -0.156 0.000 1.148 217 P CA 1.152 64.227 63.100 -0.042 0.000 0.803 217 P CB 0.455 32.123 31.700 -0.054 0.000 0.782 218 D N -1.870 118.355 120.400 -0.292 0.000 2.398 218 D HA 0.037 4.677 4.640 0.000 0.000 0.210 218 D C 0.270 176.106 176.300 -0.773 0.000 1.094 218 D CA 0.234 53.801 54.000 -0.722 0.000 0.839 218 D CB -0.007 40.029 40.800 -1.272 0.000 0.963 218 D HN 0.368 nan 8.370 nan 0.000 0.506 219 H N 1.085 120.053 119.070 -0.172 0.000 2.418 219 H HA 0.162 4.718 4.556 0.000 0.000 0.238 219 H C -1.555 173.812 175.328 0.065 0.000 1.403 219 H CA -1.409 54.614 56.048 -0.041 0.000 1.419 219 H CB 1.653 31.392 29.762 -0.039 0.000 1.463 219 H HN -0.052 nan 8.280 nan 0.000 0.515 220 P HA -0.173 nan 4.420 nan 0.000 0.216 220 P C 0.809 178.027 177.300 -0.137 0.000 1.150 220 P CA 1.007 64.154 63.100 0.079 0.000 0.843 220 P CB 0.456 32.219 31.700 0.104 0.000 0.787 221 N N 1.372 119.788 118.700 -0.473 0.000 2.663 221 N HA 0.015 4.755 4.740 0.000 0.000 0.250 221 N C -0.461 174.723 175.510 -0.543 0.000 1.129 221 N CA -0.160 52.222 53.050 -1.113 0.000 0.995 221 N CB -0.768 36.797 38.487 -1.537 0.000 1.324 221 N HN 0.349 nan 8.380 nan 0.000 0.512 222 H N -0.245 118.546 119.070 -0.465 0.000 3.037 222 H HA 0.558 5.114 4.556 0.000 0.000 0.355 222 H C -1.725 173.388 175.328 -0.359 0.000 1.263 222 H CA -0.850 54.963 56.048 -0.390 0.000 1.129 222 H CB 0.842 30.393 29.762 -0.351 0.000 1.861 222 H HN -0.093 nan 8.280 nan 0.000 0.546 223 V N 2.402 122.168 119.914 -0.248 0.000 2.577 223 V HA 0.202 4.322 4.120 0.000 0.000 0.303 223 V C -0.628 175.343 176.094 -0.206 0.000 1.042 223 V CA -0.737 61.432 62.300 -0.218 0.000 0.872 223 V CB 1.653 33.388 31.823 -0.147 0.000 0.998 223 V HN 0.752 nan 8.190 nan 0.000 0.423 224 H N 5.341 124.434 119.070 0.038 0.000 2.594 224 H HA 0.521 5.077 4.556 0.000 0.000 0.304 224 H C -0.485 174.672 175.328 -0.285 0.000 1.068 224 H CA -0.184 55.774 56.048 -0.150 0.000 1.308 224 H CB 1.394 31.148 29.762 -0.015 0.000 1.409 224 H HN 0.419 nan 8.280 nan 0.000 0.460 225 L N 4.082 125.119 121.223 -0.311 0.000 2.322 225 L HA 0.417 4.757 4.340 0.000 0.000 0.279 225 L C -0.450 176.117 176.870 -0.505 0.000 1.036 225 L CA -0.532 54.172 54.840 -0.227 0.000 0.807 225 L CB 0.854 42.867 42.059 -0.077 0.000 1.226 225 L HN 0.366 nan 8.230 nan 0.000 0.433 226 F N 1.339 121.341 119.950 0.087 0.000 2.565 226 F HA 0.475 5.002 4.527 0.000 0.000 0.313 226 F C -0.440 175.413 175.800 0.089 0.000 1.091 226 F CA -0.792 57.222 58.000 0.024 0.000 0.915 226 F CB 1.763 40.752 39.000 -0.019 0.000 1.208 226 F HN 0.272 nan 8.300 nan 0.000 0.453 227 Y N 1.305 121.724 120.300 0.199 0.000 2.462 227 Y HA 0.842 5.392 4.550 0.000 0.000 0.346 227 Y C -2.971 172.994 175.900 0.108 0.000 0.976 227 Y CA -3.101 55.071 58.100 0.119 0.000 1.044 227 Y CB 0.598 39.098 38.460 0.068 0.000 1.230 227 Y HN 0.303 nan 8.280 nan 0.000 0.455 239 V N 1.621 121.575 119.914 0.066 0.000 2.432 239 V HA 0.656 4.776 4.120 0.000 0.000 0.275 239 V C 0.873 177.020 176.094 0.090 0.000 1.043 239 V CA 0.539 62.889 62.300 0.083 0.000 0.925 239 V CB 1.074 32.968 31.823 0.119 0.000 0.985 239 V HN 1.003 nan 8.190 nan 0.000 0.466 240 T N 1.661 116.230 114.554 0.025 0.000 2.888 240 T HA 0.680 5.030 4.350 0.000 0.000 0.288 240 T C 1.074 175.630 174.700 -0.239 0.000 1.063 240 T CA -0.047 61.991 62.100 -0.103 0.000 1.010 240 T CB 1.935 70.732 68.868 -0.118 0.000 1.214 240 T HN 0.574 nan 8.240 nan 0.000 0.533 241 A N 0.252 122.682 122.820 -0.650 0.000 1.972 241 A HA 0.244 4.564 4.320 0.000 0.000 0.219 241 A C 2.485 179.953 177.584 -0.193 0.000 1.169 241 A CA 1.948 53.669 52.037 -0.527 0.000 0.635 241 A CB -1.508 17.072 19.000 -0.700 0.000 0.810 241 A HN 1.239 nan 8.150 nan 0.000 0.446 242 A N -0.162 122.566 122.820 -0.153 0.000 1.873 242 A HA -0.078 4.242 4.320 0.000 0.000 0.215 242 A C 2.467 180.035 177.584 -0.027 0.000 1.186 242 A CA 2.444 54.449 52.037 -0.054 0.000 0.616 242 A CB -1.416 17.566 19.000 -0.030 0.000 0.823 242 A HN 0.756 nan 8.150 nan 0.000 0.442 243 T N -2.019 112.519 114.554 -0.028 0.000 2.788 243 T HA -0.111 4.239 4.350 0.000 0.000 0.268 243 T C 1.646 176.345 174.700 -0.001 0.000 1.044 243 T CA 1.502 63.599 62.100 -0.004 0.000 1.139 243 T CB -0.408 68.465 68.868 0.008 0.000 0.867 243 T HN 0.065 nan 8.240 nan 0.000 0.454 244 L N 0.762 121.983 121.223 -0.003 0.000 2.083 244 L HA 0.222 4.562 4.340 0.000 0.000 0.209 244 L C 2.570 179.429 176.870 -0.019 0.000 1.083 244 L CA 1.034 55.877 54.840 0.005 0.000 0.752 244 L CB -1.324 40.756 42.059 0.034 0.000 0.899 244 L HN 0.323 nan 8.230 nan 0.000 0.433 245 L N -1.245 119.964 121.223 -0.025 0.000 2.046 245 L HA -0.205 4.135 4.340 0.000 0.000 0.208 245 L C 2.728 179.564 176.870 -0.056 0.000 1.077 245 L CA 1.111 55.928 54.840 -0.039 0.000 0.747 245 L CB -0.337 41.715 42.059 -0.010 0.000 0.896 245 L HN 0.189 nan 8.230 nan 0.000 0.432 246 R N -1.085 119.398 120.500 -0.029 0.000 2.092 246 R HA -0.145 4.195 4.340 0.000 0.000 0.231 246 R C 2.588 178.874 176.300 -0.023 0.000 1.119 246 R CA 1.387 57.475 56.100 -0.021 0.000 0.970 246 R CB -0.375 29.927 30.300 0.002 0.000 0.864 246 R HN 0.223 nan 8.270 nan 0.000 0.440 247 S N 0.185 115.874 115.700 -0.019 0.000 2.370 247 S HA -0.184 4.286 4.470 0.000 0.000 0.226 247 S C 2.034 176.613 174.600 -0.035 0.000 1.033 247 S CA 1.292 59.484 58.200 -0.014 0.000 1.011 247 S CB -0.253 62.945 63.200 -0.003 0.000 0.852 247 S HN 0.488 nan 8.310 nan 0.000 0.457 248 C N 1.331 120.589 119.300 -0.071 0.000 2.411 248 C HA -0.022 4.438 4.460 0.000 0.000 0.279 248 C C 2.415 177.316 174.990 -0.149 0.000 1.288 248 C CA 0.638 59.582 59.018 -0.123 0.000 1.764 248 C CB -1.672 25.961 27.740 -0.179 0.000 1.974 248 C HN 0.598 nan 8.230 nan 0.000 0.498 249 L N -0.052 121.098 121.223 -0.122 0.000 2.187 249 L HA -0.155 4.185 4.340 0.000 0.000 0.213 249 L C 2.367 179.263 176.870 0.044 0.000 1.100 249 L CA 1.486 56.306 54.840 -0.034 0.000 0.765 249 L CB -0.507 41.558 42.059 0.010 0.000 0.904 249 L HN 0.359 nan 8.230 nan 0.000 0.437 250 R N -0.886 119.627 120.500 0.021 0.000 2.427 250 R HA 0.205 4.545 4.340 0.000 0.000 0.262 250 R C 1.072 177.399 176.300 0.045 0.000 0.943 250 R CA -0.027 56.098 56.100 0.041 0.000 1.081 250 R CB 0.265 30.585 30.300 0.033 0.000 1.166 250 R HN 0.319 nan 8.270 nan 0.000 0.534 251 M N -0.090 119.530 119.600 0.033 0.000 2.405 251 M HA 0.158 4.638 4.480 0.000 0.000 0.292 251 M C -0.066 176.272 176.300 0.064 0.000 1.111 251 M CA -0.180 55.137 55.300 0.027 0.000 0.979 251 M CB 0.756 33.342 32.600 -0.023 0.000 1.426 251 M HN -0.224 nan 8.290 nan 0.000 0.509 252 K N 1.341 121.822 120.400 0.136 0.000 3.156 252 K HA -0.127 4.193 4.320 0.000 0.000 0.266 252 K C -2.595 174.130 176.600 0.208 0.000 0.966 252 K CA 0.293 56.721 56.287 0.235 0.000 0.719 252 K CB -1.219 31.498 32.500 0.362 0.000 1.333 252 K HN 0.242 nan 8.250 nan 0.000 0.468 253 P HA 0.143 nan 4.420 nan 0.000 0.281 253 P C 0.324 177.712 177.300 0.147 0.000 1.249 253 P CA -0.334 62.790 63.100 0.040 0.000 0.810 253 P CB 1.327 32.998 31.700 -0.049 0.000 1.008 254 T N 0.389 114.999 114.554 0.093 0.000 2.894 254 T HA 0.042 4.392 4.350 0.000 0.000 0.258 254 T C 0.844 175.590 174.700 0.075 0.000 1.043 254 T CA 0.805 62.976 62.100 0.119 0.000 1.141 254 T CB -0.085 68.851 68.868 0.114 0.000 0.873 254 T HN 0.510 nan 8.240 nan 0.000 0.449 255 R N 0.407 120.914 120.500 0.012 0.000 2.771 255 R HA 0.659 4.999 4.340 0.000 0.000 0.274 255 R C -1.719 174.552 176.300 -0.050 0.000 0.987 255 R CA -0.853 55.242 56.100 -0.007 0.000 0.908 255 R CB 1.443 31.729 30.300 -0.023 0.000 1.213 255 R HN 0.130 nan 8.270 nan 0.000 0.468 256 I N 2.409 122.950 120.570 -0.049 0.000 2.377 256 I HA 0.320 4.490 4.170 0.000 0.000 0.293 256 I C -0.197 175.915 176.117 -0.009 0.000 0.987 256 I CA -0.825 60.438 61.300 -0.062 0.000 1.185 256 I CB 1.519 39.458 38.000 -0.102 0.000 1.341 256 I HN 0.331 nan 8.210 nan 0.000 0.455 257 L N 7.384 128.592 121.223 -0.026 0.000 2.387 257 L HA 0.421 4.761 4.340 0.000 0.000 0.259 257 L C -0.461 176.404 176.870 -0.008 0.000 1.050 257 L CA -0.212 54.620 54.840 -0.014 0.000 0.922 257 L CB 0.844 42.866 42.059 -0.061 0.000 1.280 257 L HN 0.484 nan 8.230 nan 0.000 0.449 258 L N 2.375 123.624 121.223 0.044 0.000 2.315 258 L HA 0.278 4.618 4.340 0.000 0.000 0.283 258 L C 1.476 178.330 176.870 -0.027 0.000 1.089 258 L CA 0.058 54.913 54.840 0.026 0.000 0.833 258 L CB 1.730 43.828 42.059 0.066 0.000 1.170 258 L HN 0.754 nan 8.230 nan 0.000 0.442 259 A N 4.678 127.480 122.820 -0.029 0.000 1.903 259 A HA -0.166 4.154 4.320 0.000 0.000 0.219 259 A C 0.895 178.434 177.584 -0.076 0.000 1.191 259 A CA 1.479 53.483 52.037 -0.055 0.000 0.638 259 A CB -0.059 18.913 19.000 -0.046 0.000 0.823 259 A HN 0.820 nan 8.150 nan 0.000 0.451 260 E N -1.552 118.614 120.200 -0.057 0.000 2.347 260 E HA 0.507 4.857 4.350 0.000 0.000 0.285 260 E C -1.853 174.686 176.600 -0.101 0.000 0.925 260 E CA -0.481 55.863 56.400 -0.094 0.000 0.779 260 E CB 1.238 30.910 29.700 -0.047 0.000 1.233 260 E HN 0.285 nan 8.360 nan 0.000 0.414 261 L N 4.559 125.677 121.223 -0.175 0.000 2.276 261 L HA 0.475 4.815 4.340 0.000 0.000 0.286 261 L C 1.230 178.046 176.870 -0.091 0.000 1.061 261 L CA -0.040 54.694 54.840 -0.178 0.000 0.807 261 L CB 0.727 42.606 42.059 -0.301 0.000 1.177 261 L HN 0.569 nan 8.230 nan 0.000 0.429 262 R N 1.817 122.285 120.500 -0.053 0.000 2.646 262 R HA 0.323 4.663 4.340 0.000 0.000 0.226 262 R C 0.480 176.772 176.300 -0.013 0.000 0.928 262 R CA 0.289 56.385 56.100 -0.007 0.000 1.010 262 R CB 1.376 31.693 30.300 0.028 0.000 1.516 262 R HN 0.806 nan 8.270 nan 0.000 0.621 263 G N -0.780 108.004 108.800 -0.027 0.000 3.000 263 G HA2 0.268 4.228 3.960 0.000 0.000 0.170 263 G HA3 0.268 4.228 3.960 0.000 0.000 0.170 263 G C 0.604 175.497 174.900 -0.011 0.000 1.160 263 G CA 0.038 45.127 45.100 -0.018 0.000 0.945 263 G HN 0.031 nan 8.290 nan 0.000 0.593 264 G N 0.320 109.115 108.800 -0.008 0.000 2.532 264 G HA2 -0.142 3.818 3.960 0.000 0.000 0.222 264 G HA3 -0.142 3.818 3.960 0.000 0.000 0.222 264 G C 1.303 176.232 174.900 0.049 0.000 1.102 264 G CA 1.956 47.063 45.100 0.012 0.000 0.742 264 G HN 0.609 nan 8.290 nan 0.000 0.577 265 E N 1.068 121.275 120.200 0.012 0.000 2.204 265 E HA 0.051 4.401 4.350 0.000 0.000 0.195 265 E C 2.653 179.307 176.600 0.090 0.000 0.990 265 E CA 0.911 57.329 56.400 0.030 0.000 0.821 265 E CB -0.606 29.071 29.700 -0.038 0.000 0.750 265 E HN 0.390 nan 8.360 nan 0.000 0.477 266 A N 0.686 123.541 122.820 0.059 0.000 1.958 266 A HA -0.289 4.031 4.320 0.000 0.000 0.221 266 A C 2.142 179.824 177.584 0.163 0.000 1.178 266 A CA 1.814 53.895 52.037 0.073 0.000 0.642 266 A CB -0.952 18.059 19.000 0.018 0.000 0.816 266 A HN 0.463 nan 8.150 nan 0.000 0.453 267 Y N 0.956 121.283 120.300 0.045 0.000 2.163 267 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 267 Y C 2.025 177.957 175.900 0.054 0.000 1.136 267 Y CA 2.019 60.144 58.100 0.042 0.000 1.147 267 Y CB -0.145 38.324 38.460 0.016 0.000 0.987 267 Y HN 0.401 nan 8.280 nan 0.000 0.509 268 D N -0.367 120.118 120.400 0.141 0.000 2.144 268 D HA -0.218 4.422 4.640 0.000 0.000 0.199 268 D C 1.981 178.281 176.300 -0.001 0.000 0.984 268 D CA 1.457 55.481 54.000 0.040 0.000 0.834 268 D CB -0.528 40.327 40.800 0.091 0.000 0.955 268 D HN 0.404 nan 8.370 nan 0.000 0.465 269 F N 1.873 121.780 119.950 -0.072 0.000 2.069 269 F HA -0.170 4.357 4.527 0.000 0.000 0.298 269 F C 2.310 178.059 175.800 -0.085 0.000 1.113 269 F CA 1.134 59.092 58.000 -0.069 0.000 1.214 269 F CB -0.290 38.678 39.000 -0.054 0.000 0.978 269 F HN -0.180 nan 8.300 nan 0.000 0.474 270 I N 0.285 120.879 120.570 0.040 0.000 2.163 270 I HA -0.381 3.789 4.170 0.000 0.000 0.243 270 I C 2.253 178.249 176.117 -0.201 0.000 1.085 270 I CA 1.648 62.900 61.300 -0.079 0.000 1.347 270 I CB -0.627 37.316 38.000 -0.094 0.000 1.044 270 I HN 0.223 nan 8.210 nan 0.000 0.408 271 N N 0.532 119.065 118.700 -0.277 0.000 2.120 271 N HA -0.129 4.611 4.740 0.000 0.000 0.188 271 N C 1.804 177.220 175.510 -0.157 0.000 1.024 271 N CA 1.193 54.092 53.050 -0.252 0.000 0.852 271 N CB -0.199 38.106 38.487 -0.303 0.000 1.003 271 N HN 0.094 nan 8.380 nan 0.000 0.424 272 V N 0.941 120.751 119.914 -0.173 0.000 2.295 272 V HA -0.179 3.941 4.120 0.000 0.000 0.246 272 V C 2.350 178.368 176.094 -0.127 0.000 1.049 272 V CA 1.873 64.089 62.300 -0.140 0.000 1.024 272 V CB -1.023 30.666 31.823 -0.222 0.000 0.648 272 V HN 0.379 nan 8.190 nan 0.000 0.447 273 A N -0.110 122.542 122.820 -0.280 0.000 1.933 273 A HA -0.078 4.242 4.320 0.000 0.000 0.218 273 A C 2.360 179.881 177.584 -0.105 0.000 1.175 273 A CA 1.913 53.812 52.037 -0.229 0.000 0.628 273 A CB -0.713 18.080 19.000 -0.345 0.000 0.814 273 A HN 0.580 nan 8.150 nan 0.000 0.444 274 A N 0.150 122.910 122.820 -0.101 0.000 2.067 274 A HA -0.011 4.309 4.320 0.000 0.000 0.219 274 A C 2.303 179.857 177.584 -0.050 0.000 1.158 274 A CA 1.861 53.861 52.037 -0.063 0.000 0.661 274 A CB -0.746 18.212 19.000 -0.071 0.000 0.801 274 A HN 1.006 nan 8.150 nan 0.000 0.452 275 S N -1.736 113.938 115.700 -0.043 0.000 2.607 275 S HA 0.351 4.821 4.470 0.000 0.000 0.224 275 S C 1.325 175.879 174.600 -0.076 0.000 0.969 275 S CA 1.144 59.327 58.200 -0.027 0.000 0.927 275 S CB -0.307 62.910 63.200 0.029 0.000 0.772 275 S HN 1.861 nan 8.310 nan 0.000 0.533 276 G N 0.191 108.941 108.800 -0.083 0.000 2.163 276 G HA2 -0.191 3.769 3.960 0.000 0.000 0.213 276 G HA3 -0.191 3.769 3.960 0.000 0.000 0.213 276 G C -0.271 174.514 174.900 -0.192 0.000 0.991 276 G CA -0.152 44.870 45.100 -0.130 0.000 0.653 276 G HN 0.679 nan 8.290 nan 0.000 0.518 277 H N 1.074 120.100 119.070 -0.073 0.000 3.004 277 H HA 0.502 5.058 4.556 0.000 0.000 0.267 277 H C 1.154 176.429 175.328 -0.089 0.000 1.165 277 H CA 1.067 57.069 56.048 -0.076 0.000 1.450 277 H CB 0.863 30.565 29.762 -0.100 0.000 1.488 277 H HN 0.471 nan 8.280 nan 0.000 0.478 278 G N 0.978 109.794 108.800 0.027 0.000 2.568 278 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 278 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 278 G C 0.806 175.719 174.900 0.021 0.000 1.347 278 G CA -0.581 44.527 45.100 0.014 0.000 1.039 278 G HN 0.827 nan 8.290 nan 0.000 0.523 279 G N -1.411 107.401 108.800 0.021 0.000 2.166 279 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 279 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 279 G C 0.691 175.604 174.900 0.022 0.000 0.986 279 G CA 0.690 45.798 45.100 0.013 0.000 0.683 279 G HN 0.999 nan 8.290 nan 0.000 0.527 280 S N -0.183 115.542 115.700 0.042 0.000 2.560 280 S HA 0.516 4.986 4.470 0.000 0.000 0.284 280 S C 0.564 175.235 174.600 0.119 0.000 1.327 280 S CA 0.248 58.499 58.200 0.085 0.000 1.055 280 S CB 0.661 63.929 63.200 0.113 0.000 0.868 280 S HN 0.425 nan 8.310 nan 0.000 0.506 281 I N 2.117 122.743 120.570 0.093 0.000 2.498 281 I HA 0.499 4.669 4.170 0.000 0.000 0.290 281 I C 0.254 176.396 176.117 0.041 0.000 1.032 281 I CA -0.315 61.021 61.300 0.059 0.000 1.073 281 I CB 2.309 40.316 38.000 0.011 0.000 1.251 281 I HN 0.502 nan 8.210 nan 0.000 0.426 282 T N 2.898 117.444 114.554 -0.013 0.000 2.681 282 T HA 0.705 5.055 4.350 0.000 0.000 0.296 282 T C -1.036 173.578 174.700 -0.144 0.000 1.157 282 T CA -0.383 61.651 62.100 -0.109 0.000 1.025 282 T CB 1.786 70.496 68.868 -0.263 0.000 1.441 282 T HN 0.766 nan 8.240 nan 0.000 0.504 283 S N -0.377 115.210 115.700 -0.188 0.000 2.667 283 S HA 0.811 5.282 4.470 0.000 0.000 0.292 283 S C -1.104 173.346 174.600 -0.249 0.000 1.126 283 S CA -0.776 57.302 58.200 -0.204 0.000 0.881 283 S CB 1.338 64.417 63.200 -0.201 0.000 1.132 283 S HN 1.109 nan 8.310 nan 0.000 0.492 284 C N 2.047 121.189 119.300 -0.264 0.000 2.989 284 C HA 0.438 4.898 4.460 0.000 0.000 0.397 284 C C -1.229 173.623 174.990 -0.231 0.000 1.022 284 C CA -0.421 58.452 59.018 -0.241 0.000 1.232 284 C CB 0.106 27.722 27.740 -0.206 0.000 1.638 284 C HN 1.044 nan 8.230 nan 0.000 0.534 285 H N 3.529 122.558 119.070 -0.068 0.000 3.026 285 H HA 0.474 5.030 4.556 0.000 0.000 0.289 285 H C 0.427 175.730 175.328 -0.042 0.000 1.022 285 H CA 1.185 57.204 56.048 -0.048 0.000 1.477 285 H CB 0.801 30.538 29.762 -0.042 0.000 1.510 285 H HN 0.928 nan 8.280 nan 0.000 0.535 286 A N 1.945 124.813 122.820 0.079 0.000 2.604 286 A HA 0.488 4.808 4.320 0.000 0.000 0.295 286 A C 0.997 178.626 177.584 0.074 0.000 1.067 286 A CA -0.150 51.911 52.037 0.040 0.000 0.683 286 A CB 0.899 19.887 19.000 -0.021 0.000 1.281 286 A HN 0.654 nan 8.150 nan 0.000 0.407 287 G N -0.069 108.727 108.800 -0.006 0.000 2.985 287 G HA2 0.435 4.395 3.960 0.000 0.000 0.209 287 G HA3 0.435 4.395 3.960 0.000 0.000 0.209 287 G C 0.510 175.228 174.900 -0.303 0.000 1.165 287 G CA 1.212 46.284 45.100 -0.046 0.000 0.776 287 G HN 2.023 nan 8.290 nan 0.000 0.541 288 S N -2.910 112.534 115.700 -0.427 0.000 2.656 288 S HA 0.136 4.606 4.470 0.000 0.000 0.265 288 S C 0.613 175.021 174.600 -0.319 0.000 1.132 288 S CA 0.001 57.816 58.200 -0.641 0.000 0.819 288 S CB 0.509 63.528 63.200 -0.300 0.000 1.119 288 S HN -0.040 nan 8.310 nan 0.000 0.476 289 C N 1.109 120.298 119.300 -0.185 0.000 2.432 289 C HA 0.006 4.466 4.460 0.000 0.000 0.277 289 C C 2.728 177.690 174.990 -0.048 0.000 1.249 289 C CA 1.560 60.548 59.018 -0.050 0.000 1.725 289 C CB -1.505 26.302 27.740 0.112 0.000 2.028 289 C HN 1.021 nan 8.230 nan 0.000 0.477 290 E N 0.521 120.724 120.200 0.005 0.000 2.077 290 E HA -0.174 4.176 4.350 0.000 0.000 0.193 290 E C 1.982 178.606 176.600 0.041 0.000 0.989 290 E CA 0.993 57.430 56.400 0.063 0.000 0.800 290 E CB -0.178 29.559 29.700 0.062 0.000 0.746 290 E HN 0.624 nan 8.360 nan 0.000 0.452 291 L N 0.674 121.884 121.223 -0.022 0.000 2.265 291 L HA -0.146 4.194 4.340 0.000 0.000 0.215 291 L C 2.486 179.324 176.870 -0.053 0.000 1.117 291 L CA 1.246 56.069 54.840 -0.028 0.000 0.782 291 L CB -0.378 41.652 42.059 -0.049 0.000 0.914 291 L HN 0.219 nan 8.230 nan 0.000 0.441 292 T N -0.325 114.159 114.554 -0.116 0.000 2.674 292 T HA -0.167 4.183 4.350 0.000 0.000 0.265 292 T C 1.574 176.118 174.700 -0.260 0.000 1.039 292 T CA 1.472 63.440 62.100 -0.221 0.000 1.150 292 T CB -0.369 68.289 68.868 -0.351 0.000 0.864 292 T HN 0.109 nan 8.240 nan 0.000 0.427 293 F N 1.303 121.143 119.950 -0.184 0.000 2.216 293 F HA 0.008 4.535 4.527 0.000 0.000 0.300 293 F C 2.523 178.231 175.800 -0.153 0.000 1.085 293 F CA 0.824 58.684 58.000 -0.233 0.000 1.326 293 F CB -0.462 38.330 39.000 -0.346 0.000 1.027 293 F HN 0.103 nan 8.300 nan 0.000 0.497 294 E N 0.295 120.548 120.200 0.088 0.000 2.051 294 E HA -0.141 4.209 4.350 0.000 0.000 0.192 294 E C 2.298 178.933 176.600 0.059 0.000 0.991 294 E CA 1.272 57.727 56.400 0.092 0.000 0.799 294 E CB -0.057 29.686 29.700 0.073 0.000 0.748 294 E HN 0.194 nan 8.360 nan 0.000 0.449 295 R N -0.365 120.138 120.500 0.006 0.000 2.115 295 R HA 0.016 4.356 4.340 0.000 0.000 0.226 295 R C 2.456 178.743 176.300 -0.022 0.000 1.100 295 R CA 0.856 56.953 56.100 -0.007 0.000 0.980 295 R CB -0.248 30.038 30.300 -0.022 0.000 0.875 295 R HN 0.249 nan 8.270 nan 0.000 0.445 296 L N 0.185 121.372 121.223 -0.060 0.000 2.083 296 L HA -0.152 4.188 4.340 0.000 0.000 0.209 296 L C 2.654 179.508 176.870 -0.027 0.000 1.083 296 L CA 1.190 55.986 54.840 -0.073 0.000 0.752 296 L CB -0.598 41.382 42.059 -0.133 0.000 0.899 296 L HN 0.220 nan 8.230 nan 0.000 0.433 297 A N -0.061 122.752 122.820 -0.013 0.000 1.902 297 A HA -0.182 4.138 4.320 0.000 0.000 0.217 297 A C 2.105 179.728 177.584 0.064 0.000 1.181 297 A CA 1.393 53.425 52.037 -0.009 0.000 0.623 297 A CB -0.513 18.458 19.000 -0.049 0.000 0.818 297 A HN 0.253 nan 8.150 nan 0.000 0.443 298 L N -0.805 120.466 121.223 0.080 0.000 2.083 298 L HA -0.098 4.242 4.340 0.000 0.000 0.209 298 L C 2.640 179.532 176.870 0.037 0.000 1.083 298 L CA 1.717 56.597 54.840 0.068 0.000 0.752 298 L CB -0.926 41.162 42.059 0.049 0.000 0.899 298 L HN 0.410 nan 8.230 nan 0.000 0.433 299 M N -1.950 117.662 119.600 0.020 0.000 2.132 299 M HA -0.158 4.322 4.480 0.000 0.000 0.263 299 M C 2.187 178.504 176.300 0.029 0.000 1.065 299 M CA 1.070 56.377 55.300 0.011 0.000 1.122 299 M CB -0.363 32.231 32.600 -0.010 0.000 1.365 299 M HN 0.027 nan 8.290 nan 0.000 0.411 300 V N 0.849 120.791 119.914 0.046 0.000 2.407 300 V HA -0.243 3.877 4.120 0.000 0.000 0.248 300 V C 2.160 178.281 176.094 0.044 0.000 1.055 300 V CA 1.530 63.882 62.300 0.085 0.000 1.049 300 V CB -0.700 31.186 31.823 0.104 0.000 0.662 300 V HN 0.482 nan 8.190 nan 0.000 0.455 301 L N -0.243 121.003 121.223 0.038 0.000 2.549 301 L HA -0.144 4.196 4.340 0.000 0.000 0.229 301 L C 2.372 179.240 176.870 -0.004 0.000 1.158 301 L CA 0.990 55.844 54.840 0.023 0.000 0.842 301 L CB -0.495 41.595 42.059 0.052 0.000 0.952 301 L HN 0.445 nan 8.230 nan 0.000 0.452 302 Q N -0.633 119.164 119.800 -0.005 0.000 2.424 302 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 302 Q C 0.498 176.473 176.000 -0.041 0.000 0.933 302 Q CA 0.016 55.808 55.803 -0.018 0.000 0.929 302 Q CB 0.077 28.810 28.738 -0.009 0.000 1.037 302 Q HN 0.467 nan 8.270 nan 0.000 0.511 303 N N -0.285 118.375 118.700 -0.066 0.000 2.518 303 N HA 0.118 4.858 4.740 0.000 0.000 0.283 303 N C 1.086 176.487 175.510 -0.181 0.000 1.119 303 N CA 0.188 53.156 53.050 -0.136 0.000 0.983 303 N CB 0.865 39.224 38.487 -0.214 0.000 1.139 303 N HN 0.045 nan 8.380 nan 0.000 0.465 304 R N 1.623 122.020 120.500 -0.170 0.000 2.091 304 R HA -0.181 4.159 4.340 0.000 0.000 0.238 304 R C 1.887 178.064 176.300 -0.206 0.000 1.136 304 R CA 2.107 58.118 56.100 -0.148 0.000 0.959 304 R CB -1.507 28.730 30.300 -0.106 0.000 0.856 304 R HN 0.761 nan 8.270 nan 0.000 0.437 305 Q N -0.665 118.918 119.800 -0.362 0.000 2.137 305 Q HA 0.125 4.465 4.340 0.000 0.000 0.198 305 Q C 2.573 178.288 176.000 -0.475 0.000 0.960 305 Q CA 1.409 56.951 55.803 -0.436 0.000 0.847 305 Q CB -0.270 28.114 28.738 -0.590 0.000 0.915 305 Q HN 0.662 nan 8.270 nan 0.000 0.448 306 G N 0.311 108.719 108.800 -0.653 0.000 2.442 306 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 306 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 306 G C 1.366 176.211 174.900 -0.092 0.000 1.141 306 G CA 0.597 45.537 45.100 -0.267 0.000 0.763 306 G HN 0.203 nan 8.290 nan 0.000 0.554 307 R N -0.081 120.356 120.500 -0.106 0.000 2.159 307 R HA -0.066 4.274 4.340 0.000 0.000 0.237 307 R C 2.618 178.903 176.300 -0.025 0.000 1.131 307 R CA 1.253 57.325 56.100 -0.046 0.000 0.982 307 R CB -0.012 30.257 30.300 -0.051 0.000 0.868 307 R HN 0.403 nan 8.270 nan 0.000 0.453 308 Q N 0.076 119.852 119.800 -0.040 0.000 2.378 308 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 308 Q C 0.392 176.400 176.000 0.014 0.000 0.954 308 Q CA 0.553 56.349 55.803 -0.013 0.000 0.901 308 Q CB 0.174 28.901 28.738 -0.019 0.000 0.981 308 Q HN 0.343 nan 8.270 nan 0.000 0.483 309 L N 3.247 124.485 121.223 0.025 0.000 2.319 309 L HA 0.241 4.581 4.340 0.000 0.000 0.280 309 L C -2.082 174.818 176.870 0.050 0.000 1.099 309 L CA -1.954 52.914 54.840 0.046 0.000 0.828 309 L CB 0.234 42.334 42.059 0.069 0.000 1.150 309 L HN -0.164 nan 8.230 nan 0.000 0.442 310 P HA -0.102 nan 4.420 nan 0.000 0.267 310 P C 0.185 177.540 177.300 0.092 0.000 1.200 310 P CA 0.017 63.162 63.100 0.075 0.000 0.772 310 P CB 0.399 32.135 31.700 0.060 0.000 0.855 311 Y N 3.266 123.573 120.300 0.011 0.000 2.165 311 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 311 Y C 2.181 178.085 175.900 0.006 0.000 1.155 311 Y CA 2.153 60.258 58.100 0.007 0.000 1.164 311 Y CB -0.216 38.246 38.460 0.003 0.000 0.978 311 Y HN 0.516 nan 8.280 nan 0.000 0.513 312 E N -0.315 119.939 120.200 0.089 0.000 2.153 312 E HA -0.211 4.139 4.350 0.000 0.000 0.194 312 E C 1.878 178.446 176.600 -0.054 0.000 0.988 312 E CA 1.670 58.082 56.400 0.020 0.000 0.811 312 E CB -0.447 29.300 29.700 0.079 0.000 0.746 312 E HN 0.458 nan 8.360 nan 0.000 0.466 313 I N 1.417 121.967 120.570 -0.033 0.000 2.353 313 I HA -0.159 4.011 4.170 0.000 0.000 0.248 313 I C 2.607 178.681 176.117 -0.073 0.000 1.119 313 I CA 0.771 62.055 61.300 -0.028 0.000 1.417 313 I CB -0.826 37.179 38.000 0.009 0.000 1.078 313 I HN 0.179 nan 8.210 nan 0.000 0.421 314 I N 0.441 120.934 120.570 -0.128 0.000 2.179 314 I HA -0.279 3.891 4.170 0.000 0.000 0.242 314 I C 2.689 178.647 176.117 -0.265 0.000 1.088 314 I CA 1.103 62.302 61.300 -0.168 0.000 1.357 314 I CB -0.401 37.479 38.000 -0.199 0.000 1.051 314 I HN 0.138 nan 8.210 nan 0.000 0.409 315 R N 0.467 120.713 120.500 -0.423 0.000 2.105 315 R HA -0.138 4.202 4.340 0.000 0.000 0.239 315 R C 2.232 178.298 176.300 -0.389 0.000 1.135 315 R CA 1.066 56.874 56.100 -0.488 0.000 0.967 315 R CB -0.890 29.136 30.300 -0.456 0.000 0.861 315 R HN 0.388 nan 8.270 nan 0.000 0.442 316 R N 0.419 120.828 120.500 -0.152 0.000 2.090 316 R HA -0.036 4.304 4.340 0.000 0.000 0.228 316 R C 1.958 178.253 176.300 -0.008 0.000 1.110 316 R CA 0.758 56.856 56.100 -0.004 0.000 0.973 316 R CB -0.085 30.230 30.300 0.025 0.000 0.869 316 R HN 0.091 nan 8.270 nan 0.000 0.440 317 L N 1.042 122.236 121.223 -0.048 0.000 2.046 317 L HA -0.171 4.169 4.340 0.000 0.000 0.208 317 L C 2.370 179.241 176.870 0.001 0.000 1.077 317 L CA 1.212 56.041 54.840 -0.018 0.000 0.747 317 L CB -1.091 40.951 42.059 -0.028 0.000 0.896 317 L HN 0.210 nan 8.230 nan 0.000 0.432 318 L N -1.347 119.837 121.223 -0.066 0.000 2.046 318 L HA -0.240 4.100 4.340 0.000 0.000 0.208 318 L C 2.535 179.467 176.870 0.102 0.000 1.077 318 L CA 1.721 56.567 54.840 0.011 0.000 0.747 318 L CB -1.518 40.524 42.059 -0.028 0.000 0.896 318 L HN 0.281 nan 8.230 nan 0.000 0.432 319 Y N -1.062 119.251 120.300 0.021 0.000 2.293 319 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 319 Y C 2.501 178.476 175.900 0.126 0.000 1.137 319 Y CA 0.137 58.254 58.100 0.029 0.000 1.202 319 Y CB -0.039 38.381 38.460 -0.066 0.000 0.990 319 Y HN 0.093 nan 8.280 nan 0.000 0.537 320 L N -1.328 120.029 121.223 0.224 0.000 2.217 320 L HA -0.139 4.201 4.340 0.000 0.000 0.211 320 L C 1.828 178.792 176.870 0.155 0.000 1.107 320 L CA 0.486 55.421 54.840 0.157 0.000 0.783 320 L CB -0.159 41.955 42.059 0.092 0.000 0.919 320 L HN 0.115 nan 8.230 nan 0.000 0.442 321 V N -1.538 118.481 119.914 0.175 0.000 2.922 321 V HA 0.074 4.194 4.120 0.000 0.000 0.242 321 V C 0.688 176.925 176.094 0.239 0.000 1.094 321 V CA 0.214 62.606 62.300 0.154 0.000 1.106 321 V CB 1.396 33.280 31.823 0.102 0.000 0.799 321 V HN -0.059 nan 8.190 nan 0.000 0.474 322 V N 1.647 121.768 119.914 0.346 0.000 2.364 322 V HA 0.258 4.378 4.120 0.000 0.000 0.272 322 V C 0.690 177.130 176.094 0.577 0.000 1.036 322 V CA -0.197 62.358 62.300 0.425 0.000 0.880 322 V CB 1.174 33.243 31.823 0.410 0.000 0.991 322 V HN 0.383 nan 8.190 nan 0.000 0.460 323 D N 2.987 123.680 120.400 0.488 0.000 2.197 323 D HA 0.075 4.715 4.640 0.000 0.000 0.212 323 D C 0.339 177.073 176.300 0.723 0.000 0.963 323 D CA 1.217 55.541 54.000 0.540 0.000 0.864 323 D CB 0.832 41.867 40.800 0.391 0.000 1.009 323 D HN 0.381 nan 8.370 nan 0.000 0.479 324 V N 1.190 121.463 119.914 0.598 0.000 2.709 324 V HA 0.371 4.491 4.120 0.000 0.000 0.308 324 V C -0.333 176.054 176.094 0.487 0.000 1.062 324 V CA -0.822 61.845 62.300 0.612 0.000 0.901 324 V CB 2.893 34.966 31.823 0.417 0.000 1.003 324 V HN -0.239 nan 8.190 nan 0.000 0.425 325 V N 4.524 124.762 119.914 0.540 0.000 2.444 325 V HA 0.481 4.601 4.120 0.000 0.000 0.294 325 V C -0.392 175.865 176.094 0.272 0.000 1.022 325 V CA -0.618 61.843 62.300 0.268 0.000 0.850 325 V CB 1.924 33.799 31.823 0.087 0.000 0.992 325 V HN 0.631 nan 8.190 nan 0.000 0.426 326 V N 3.932 123.950 119.914 0.174 0.000 2.370 326 V HA 0.394 4.514 4.120 0.000 0.000 0.279 326 V C -0.311 175.847 176.094 0.107 0.000 1.029 326 V CA -0.666 61.721 62.300 0.145 0.000 0.870 326 V CB 1.135 33.023 31.823 0.108 0.000 0.984 326 V HN 0.937 nan 8.190 nan 0.000 0.451 327 H N 3.979 123.060 119.070 0.018 0.000 2.488 327 H HA 0.654 5.210 4.556 0.000 0.000 0.322 327 H C -0.797 174.501 175.328 -0.049 0.000 1.078 327 H CA -0.372 55.664 56.048 -0.020 0.000 1.260 327 H CB 1.575 31.336 29.762 -0.000 0.000 1.425 327 H HN 0.467 nan 8.280 nan 0.000 0.471 328 V N 6.244 125.783 119.914 -0.624 0.000 2.472 328 V HA 0.206 4.326 4.120 0.000 0.000 0.290 328 V C -0.052 175.636 176.094 -0.676 0.000 1.037 328 V CA -0.700 61.301 62.300 -0.499 0.000 0.908 328 V CB 1.098 32.752 31.823 -0.281 0.000 0.985 328 V HN 0.794 nan 8.190 nan 0.000 0.454 329 H N 3.120 121.824 119.070 -0.611 0.000 2.538 329 H HA 0.384 4.940 4.556 0.000 0.000 0.353 329 H C 0.519 175.657 175.328 -0.316 0.000 1.109 329 H CA -0.584 55.185 56.048 -0.466 0.000 1.192 329 H CB 1.899 31.325 29.762 -0.561 0.000 1.555 329 H HN 0.772 nan 8.280 nan 0.000 0.518 330 N N 1.812 120.570 118.700 0.096 0.000 2.494 330 N HA 0.028 4.768 4.740 0.000 0.000 0.182 330 N C 0.882 176.542 175.510 0.250 0.000 1.076 330 N CA 0.391 53.515 53.050 0.124 0.000 0.908 330 N CB 0.363 38.880 38.487 0.049 0.000 0.967 330 N HN 0.733 nan 8.380 nan 0.000 0.449 331 G N 0.336 109.420 108.800 0.473 0.000 2.352 331 G HA2 -0.231 3.729 3.960 0.000 0.000 0.283 331 G HA3 -0.231 3.729 3.960 0.000 0.000 0.283 331 G C 0.700 175.694 174.900 0.156 0.000 0.946 331 G CA 0.546 45.811 45.100 0.275 0.000 1.317 331 G HN 0.424 nan 8.290 nan 0.000 0.478 332 V N -0.328 119.683 119.914 0.162 0.000 2.403 332 V HA 0.307 4.427 4.120 0.000 0.000 0.239 332 V C 2.532 178.667 176.094 0.069 0.000 1.041 332 V CA 2.832 65.191 62.300 0.098 0.000 1.051 332 V CB -1.237 30.640 31.823 0.090 0.000 0.704 332 V HN 1.283 nan 8.190 nan 0.000 0.472 333 H N -0.147 118.970 119.070 0.078 0.000 2.256 333 H HA -0.090 4.466 4.556 0.000 0.000 0.299 333 H C 2.196 177.541 175.328 0.028 0.000 1.071 333 H CA 3.068 59.147 56.048 0.051 0.000 1.280 333 H CB -1.232 28.565 29.762 0.059 0.000 1.370 333 H HN 0.717 nan 8.280 nan 0.000 0.490 334 D N -0.083 120.327 120.400 0.016 0.000 2.378 334 D HA 0.264 4.904 4.640 0.000 0.000 0.222 334 D C 2.193 178.480 176.300 -0.021 0.000 0.980 334 D CA 1.264 55.255 54.000 -0.016 0.000 0.907 334 D CB -1.165 39.604 40.800 -0.052 0.000 0.899 334 D HN 1.592 nan 8.370 nan 0.000 0.527 335 G N -0.704 108.095 108.800 -0.001 0.000 2.203 335 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 335 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 335 G C 1.275 176.165 174.900 -0.017 0.000 1.012 335 G CA 1.180 46.279 45.100 -0.000 0.000 0.749 335 G HN 0.600 nan 8.290 nan 0.000 0.512 336 T N -0.143 114.388 114.554 -0.038 0.000 2.904 336 T HA 0.383 4.733 4.350 0.000 0.000 0.267 336 T C 2.070 176.761 174.700 -0.015 0.000 1.059 336 T CA 1.780 63.826 62.100 -0.090 0.000 1.137 336 T CB -0.257 68.453 68.868 -0.265 0.000 0.879 336 T HN 2.205 nan 8.240 nan 0.000 0.467 337 G N 1.129 109.963 108.800 0.058 0.000 2.632 337 G HA2 0.075 4.035 3.960 0.000 0.000 0.224 337 G HA3 0.075 4.035 3.960 0.000 0.000 0.224 337 G C -0.079 174.936 174.900 0.192 0.000 1.341 337 G CA -0.425 44.731 45.100 0.095 0.000 0.880 337 G HN 0.708 nan 8.290 nan 0.000 0.566 338 R N 1.175 121.750 120.500 0.126 0.000 2.404 338 R HA 0.581 4.921 4.340 0.000 0.000 0.315 338 R C 0.793 177.179 176.300 0.144 0.000 1.032 338 R CA 1.323 57.481 56.100 0.098 0.000 0.992 338 R CB -0.649 29.673 30.300 0.037 0.000 0.959 338 R HN 2.130 nan 8.270 nan 0.000 0.428 339 H N -0.240 118.826 119.070 -0.007 0.000 3.017 339 H HA 0.452 5.008 4.556 0.000 0.000 0.346 339 H C -1.291 174.019 175.328 -0.030 0.000 1.286 339 H CA -1.258 54.774 56.048 -0.026 0.000 1.120 339 H CB 1.155 30.890 29.762 -0.046 0.000 1.860 339 H HN 0.422 nan 8.280 nan 0.000 0.542 340 I N 2.394 122.937 120.570 -0.046 0.000 2.371 340 I HA -0.001 4.169 4.170 0.000 0.000 0.290 340 I C 1.507 177.621 176.117 -0.005 0.000 1.028 340 I CA 0.092 61.331 61.300 -0.101 0.000 1.345 340 I CB 1.675 39.624 38.000 -0.086 0.000 1.407 340 I HN 0.761 nan 8.210 nan 0.000 0.501 341 S N 4.784 120.486 115.700 0.003 0.000 2.441 341 S HA 0.109 4.579 4.470 0.000 0.000 0.224 341 S C 0.320 174.974 174.600 0.091 0.000 1.043 341 S CA -0.061 58.230 58.200 0.152 0.000 0.948 341 S CB 0.043 63.433 63.200 0.318 0.000 0.810 341 S HN 0.747 nan 8.310 nan 0.000 0.504 342 E N -0.176 120.080 120.200 0.093 0.000 2.372 342 E HA 0.644 4.994 4.350 0.000 0.000 0.279 342 E C -1.917 174.734 176.600 0.085 0.000 0.946 342 E CA -1.201 55.241 56.400 0.069 0.000 0.769 342 E CB 2.083 31.862 29.700 0.131 0.000 1.230 342 E HN -0.003 nan 8.360 nan 0.000 0.442 343 V N 1.988 121.947 119.914 0.075 0.000 2.407 343 V HA 0.323 4.443 4.120 0.000 0.000 0.291 343 V C -1.271 174.963 176.094 0.234 0.000 1.018 343 V CA -0.681 61.706 62.300 0.145 0.000 0.842 343 V CB 0.924 32.782 31.823 0.059 0.000 0.996 343 V HN 0.786 nan 8.190 nan 0.000 0.426 344 W N 6.853 128.257 121.300 0.173 0.000 2.361 344 W HA 0.653 5.313 4.660 0.000 0.000 0.309 344 W C -1.371 175.363 176.519 0.358 0.000 1.122 344 W CA -0.503 56.981 57.345 0.232 0.000 1.208 344 W CB 0.994 30.621 29.460 0.279 0.000 1.246 344 W HN 0.585 nan 8.180 nan 0.000 0.490 345 Y N 6.672 126.615 120.300 -0.595 0.000 2.313 345 Y HA 0.250 4.800 4.550 0.000 0.000 0.320 345 Y C -1.490 173.926 175.900 -0.806 0.000 1.171 345 Y CA -1.337 56.437 58.100 -0.544 0.000 1.093 345 Y CB 1.321 39.788 38.460 0.012 0.000 1.224 345 Y HN 0.412 nan 8.280 nan 0.000 0.421 346 D N 8.493 128.074 120.400 -1.366 0.000 2.621 346 D HA 0.343 4.983 4.640 0.000 0.000 0.274 346 D C -2.258 173.639 176.300 -0.672 0.000 1.215 346 D CA -1.812 51.614 54.000 -0.957 0.000 0.810 346 D CB 1.367 41.663 40.800 -0.839 0.000 1.248 346 D HN 0.315 nan 8.370 nan 0.000 0.517 347 P HA -0.029 nan 4.420 nan 0.000 0.230 347 P C 0.690 177.853 177.300 -0.227 0.000 1.158 347 P CA 0.304 63.164 63.100 -0.399 0.000 0.769 347 P CB 0.384 31.858 31.700 -0.376 0.000 0.807 348 N N -0.587 117.966 118.700 -0.246 0.000 2.485 348 N HA -0.011 4.729 4.740 0.000 0.000 0.199 348 N C 1.120 176.542 175.510 -0.146 0.000 1.236 348 N CA 0.677 53.630 53.050 -0.161 0.000 0.852 348 N CB -0.076 38.321 38.487 -0.149 0.000 1.018 348 N HN 0.138 nan 8.380 nan 0.000 0.457 349 T N -1.439 113.022 114.554 -0.155 0.000 2.964 349 T HA 0.097 4.447 4.350 0.000 0.000 0.250 349 T C 0.779 175.447 174.700 -0.053 0.000 0.982 349 T CA -0.008 62.008 62.100 -0.139 0.000 0.959 349 T CB 0.830 69.554 68.868 -0.241 0.000 1.141 349 T HN 0.065 nan 8.240 nan 0.000 0.494 350 K N 0.000 120.384 120.400 -0.026 0.000 2.780 350 K HA 0.000 4.320 4.320 0.000 0.000 0.191 350 K CA 0.000 56.310 56.287 0.038 0.000 0.838 350 K CB 0.000 32.533 32.500 0.055 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543