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 1vqp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 1.031 120.790 119.800 -0.069 0.000 2.342 2 Q HA 0.865 5.205 4.340 -0.000 0.000 0.267 2 Q C -1.364 174.581 176.000 -0.093 0.000 1.038 2 Q CA -0.680 55.076 55.803 -0.079 0.000 0.832 2 Q CB 1.975 30.678 28.738 -0.058 0.000 1.323 2 Q HN 0.695 nan 8.270 nan 0.000 0.448 3 A N 1.542 124.294 122.820 -0.112 0.000 2.343 3 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 3 A C -0.560 176.981 177.584 -0.072 0.000 1.104 3 A CA -0.789 51.183 52.037 -0.107 0.000 0.768 3 A CB 1.016 19.906 19.000 -0.183 0.000 1.213 3 A HN 0.696 nan 8.150 nan 0.000 0.456 4 T N 3.508 118.043 114.554 -0.030 0.000 2.779 4 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 4 T C 0.368 175.020 174.700 -0.079 0.000 0.938 4 T CA 0.508 62.555 62.100 -0.089 0.000 1.119 4 T CB -0.256 68.546 68.868 -0.110 0.000 0.891 4 T HN 0.419 nan 8.240 nan 0.000 0.526 5 I N 3.269 123.741 120.570 -0.162 0.000 2.472 5 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 5 I C -0.536 175.445 176.117 -0.227 0.000 1.016 5 I CA -0.631 60.625 61.300 -0.073 0.000 1.348 5 I CB 0.644 38.611 38.000 -0.055 0.000 1.417 5 I HN 0.552 nan 8.210 nan 0.000 0.521 6 Y N 2.954 123.248 120.300 -0.009 0.000 2.446 6 Y HA 0.287 4.837 4.550 -0.000 0.000 0.345 6 Y C 0.012 175.926 175.900 0.023 0.000 0.984 6 Y CA -1.173 56.930 58.100 0.004 0.000 1.058 6 Y CB 1.298 39.758 38.460 -0.001 0.000 1.220 6 Y HN 0.537 nan 8.280 nan 0.000 0.455 7 D N 1.280 121.777 120.400 0.162 0.000 2.332 7 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 7 D C 0.747 177.134 176.300 0.145 0.000 1.050 7 D CA -0.523 53.550 54.000 0.122 0.000 0.970 7 D CB 1.094 41.937 40.800 0.071 0.000 1.141 7 D HN 0.610 nan 8.370 nan 0.000 0.485 8 L N -0.183 121.117 121.223 0.129 0.000 2.450 8 L HA -0.155 4.185 4.340 -0.000 0.000 0.225 8 L C 1.002 177.935 176.870 0.104 0.000 1.145 8 L CA 1.084 56.003 54.840 0.131 0.000 0.801 8 L CB -0.456 41.667 42.059 0.106 0.000 0.924 8 L HN 0.376 nan 8.230 nan 0.000 0.447 9 D N -0.365 120.091 120.400 0.094 0.000 2.354 9 D HA 0.073 4.713 4.640 -0.000 0.000 0.209 9 D C 1.738 178.095 176.300 0.095 0.000 1.015 9 D CA 1.090 55.136 54.000 0.077 0.000 0.867 9 D CB 0.855 41.691 40.800 0.060 0.000 0.933 9 D HN 0.387 nan 8.370 nan 0.000 0.520 10 G N 0.987 109.870 108.800 0.138 0.000 2.176 10 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 10 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 10 G C 0.250 175.323 174.900 0.289 0.000 0.986 10 G CA -0.438 44.774 45.100 0.186 0.000 0.643 10 G HN 0.167 nan 8.290 nan 0.000 0.522 11 N N 1.889 120.694 118.700 0.174 0.000 2.530 11 N HA 0.424 5.164 4.740 -0.000 0.000 0.273 11 N C 0.882 176.386 175.510 -0.010 0.000 1.173 11 N CA 0.732 53.841 53.050 0.099 0.000 0.967 11 N CB 1.012 39.526 38.487 0.045 0.000 1.109 11 N HN 0.590 nan 8.380 nan 0.000 0.453 12 T N -1.694 112.765 114.554 -0.158 0.000 2.932 12 T HA 0.018 4.368 4.350 -0.000 0.000 0.312 12 T C 0.142 174.711 174.700 -0.217 0.000 1.071 12 T CA -0.238 61.621 62.100 -0.402 0.000 1.128 12 T CB 0.810 69.475 68.868 -0.339 0.000 0.984 12 T HN 0.419 nan 8.240 nan 0.000 0.549 13 D N 1.365 121.629 120.400 -0.227 0.000 3.060 13 D HA 0.374 5.014 4.640 -0.000 0.000 0.326 13 D C 0.737 176.972 176.300 -0.108 0.000 1.253 13 D CA 0.592 54.522 54.000 -0.117 0.000 0.737 13 D CB -0.009 40.752 40.800 -0.064 0.000 1.260 13 D HN 1.208 nan 8.370 nan 0.000 0.542 14 G N 1.574 110.302 108.800 -0.121 0.000 2.512 14 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.210 14 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.210 14 G C -0.817 174.015 174.900 -0.113 0.000 1.295 14 G CA 0.003 45.046 45.100 -0.095 0.000 0.934 14 G HN 0.517 nan 8.290 nan 0.000 0.554 15 E N -2.608 117.542 120.200 -0.084 0.000 2.389 15 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 15 E C -1.138 175.422 176.600 -0.068 0.000 1.111 15 E CA -0.977 55.373 56.400 -0.084 0.000 0.869 15 E CB 1.365 31.013 29.700 -0.086 0.000 1.259 15 E HN 1.291 nan 8.360 nan 0.000 0.434 16 V N -0.039 119.830 119.914 -0.075 0.000 3.158 16 V HA 0.392 4.512 4.120 -0.000 0.000 0.311 16 V C -0.760 175.281 176.094 -0.088 0.000 1.181 16 V CA -1.142 61.115 62.300 -0.072 0.000 1.054 16 V CB 1.910 33.691 31.823 -0.069 0.000 1.085 16 V HN 0.719 nan 8.190 nan 0.000 0.446 17 D N 1.965 122.318 120.400 -0.079 0.000 2.383 17 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 17 D C -0.285 175.938 176.300 -0.128 0.000 1.166 17 D CA -0.065 53.885 54.000 -0.084 0.000 0.879 17 D CB 1.655 42.421 40.800 -0.056 0.000 1.164 17 D HN 0.365 nan 8.370 nan 0.000 0.462 18 L N 5.848 126.973 121.223 -0.165 0.000 2.369 18 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 18 L C -2.101 174.679 176.870 -0.151 0.000 1.108 18 L CA -1.168 53.502 54.840 -0.284 0.000 0.852 18 L CB 0.265 42.131 42.059 -0.322 0.000 1.169 18 L HN 0.150 nan 8.230 nan 0.000 0.452 19 P HA -0.026 nan 4.420 nan 0.000 0.267 19 P C -0.152 177.235 177.300 0.145 0.000 1.201 19 P CA -0.050 63.086 63.100 0.059 0.000 0.775 19 P CB 0.645 32.415 31.700 0.118 0.000 0.854 20 D N 0.996 121.447 120.400 0.085 0.000 2.158 20 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 20 D C 1.847 178.196 176.300 0.081 0.000 0.995 20 D CA 1.608 55.651 54.000 0.070 0.000 0.846 20 D CB -0.692 40.129 40.800 0.034 0.000 0.941 20 D HN 0.292 nan 8.370 nan 0.000 0.456 21 V N -0.792 119.159 119.914 0.062 0.000 2.439 21 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 21 V C 2.049 178.085 176.094 -0.098 0.000 1.074 21 V CA 1.440 63.712 62.300 -0.047 0.000 1.076 21 V CB -1.416 30.321 31.823 -0.143 0.000 0.664 21 V HN -0.030 nan 8.190 nan 0.000 0.461 22 F N 1.171 121.087 119.950 -0.057 0.000 2.722 22 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 22 F C 2.186 177.965 175.800 -0.035 0.000 1.175 22 F CA 1.213 59.179 58.000 -0.056 0.000 1.462 22 F CB -0.523 38.422 39.000 -0.091 0.000 1.111 22 F HN 0.302 nan 8.300 nan 0.000 0.592 23 E N -1.272 118.986 120.200 0.097 0.000 2.498 23 E HA 0.063 4.412 4.350 -0.000 0.000 0.203 23 E C 0.456 177.068 176.600 0.020 0.000 1.013 23 E CA -0.038 56.396 56.400 0.056 0.000 0.927 23 E CB 0.298 30.026 29.700 0.047 0.000 1.012 23 E HN 0.066 nan 8.360 nan 0.000 0.482 24 T N 4.427 118.977 114.554 -0.006 0.000 2.908 24 T HA 0.033 4.383 4.350 -0.000 0.000 0.301 24 T C -2.185 172.507 174.700 -0.012 0.000 1.019 24 T CA -0.809 61.279 62.100 -0.021 0.000 1.152 24 T CB 0.376 69.213 68.868 -0.051 0.000 0.966 24 T HN 0.047 nan 8.240 nan 0.000 0.540 25 P HA 0.106 nan 4.420 nan 0.000 0.268 25 P C -0.374 176.923 177.300 -0.006 0.000 1.204 25 P CA -0.320 62.779 63.100 -0.002 0.000 0.768 25 P CB 0.388 32.087 31.700 -0.000 0.000 0.842 26 V N 5.148 125.062 119.914 0.000 0.000 2.450 26 V HA 0.031 4.151 4.120 -0.000 0.000 0.281 26 V C 1.190 177.284 176.094 -0.000 0.000 1.019 26 V CA 0.513 62.813 62.300 -0.000 0.000 1.062 26 V CB -0.487 31.341 31.823 0.009 0.000 0.979 26 V HN 0.494 nan 8.190 nan 0.000 0.477 27 R N 3.636 124.134 120.500 -0.004 0.000 2.396 27 R HA 0.275 4.615 4.340 -0.000 0.000 0.292 27 R C 1.300 177.599 176.300 -0.001 0.000 1.240 27 R CA 0.333 56.432 56.100 -0.003 0.000 1.270 27 R CB 0.718 31.014 30.300 -0.006 0.000 1.108 27 R HN 0.818 nan 8.270 nan 0.000 0.573 28 S N 1.279 116.981 115.700 0.003 0.000 2.442 28 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 28 S C 1.218 175.820 174.600 0.003 0.000 1.007 28 S CA 1.232 59.434 58.200 0.005 0.000 0.965 28 S CB -0.163 63.042 63.200 0.008 0.000 0.773 28 S HN 0.702 nan 8.310 nan 0.000 0.504 29 D N 2.151 122.552 120.400 0.002 0.000 2.137 29 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 29 D C 2.081 178.381 176.300 -0.000 0.000 0.970 29 D CA 0.673 54.674 54.000 0.001 0.000 0.837 29 D CB -0.682 40.119 40.800 0.001 0.000 0.981 29 D HN 0.453 nan 8.370 nan 0.000 0.475 30 L N 0.235 121.457 121.223 -0.002 0.000 2.093 30 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 30 L C 2.834 179.702 176.870 -0.004 0.000 1.085 30 L CA 0.655 55.493 54.840 -0.003 0.000 0.755 30 L CB -0.279 41.776 42.059 -0.006 0.000 0.904 30 L HN -0.039 nan 8.230 nan 0.000 0.435 31 I N -0.239 120.329 120.570 -0.003 0.000 2.179 31 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 31 I C 2.635 178.753 176.117 0.000 0.000 1.088 31 I CA 1.441 62.739 61.300 -0.003 0.000 1.357 31 I CB -0.857 37.142 38.000 -0.002 0.000 1.051 31 I HN 0.268 nan 8.210 nan 0.000 0.409 32 G N 0.774 109.575 108.800 0.002 0.000 2.440 32 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 32 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 32 G C 1.713 176.615 174.900 0.002 0.000 1.154 32 G CA 0.898 46.000 45.100 0.003 0.000 0.767 32 G HN 0.313 nan 8.290 nan 0.000 0.552 33 K N 0.482 120.883 120.400 0.001 0.000 2.026 33 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 33 K C 2.836 179.437 176.600 0.002 0.000 1.048 33 K CA 1.242 57.530 56.287 0.001 0.000 0.929 33 K CB -0.327 32.173 32.500 0.000 0.000 0.713 33 K HN 0.199 nan 8.250 nan 0.000 0.439 34 A N 0.580 123.400 122.820 0.000 0.000 1.908 34 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 34 A C 2.230 179.815 177.584 0.002 0.000 1.181 34 A CA 1.745 53.782 52.037 0.000 0.000 0.627 34 A CB -0.644 18.355 19.000 -0.002 0.000 0.818 34 A HN 0.190 nan 8.150 nan 0.000 0.445 35 V N -0.288 119.627 119.914 0.003 0.000 2.358 35 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 35 V C 2.598 178.695 176.094 0.006 0.000 1.047 35 V CA 2.150 64.453 62.300 0.005 0.000 1.035 35 V CB -0.793 31.034 31.823 0.005 0.000 0.658 35 V HN 0.640 nan 8.190 nan 0.000 0.452 36 R N 0.200 120.704 120.500 0.006 0.000 2.096 36 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 36 R C 2.301 178.605 176.300 0.008 0.000 1.139 36 R CA 1.887 57.991 56.100 0.007 0.000 0.952 36 R CB -0.476 29.827 30.300 0.006 0.000 0.854 36 R HN 0.505 nan 8.270 nan 0.000 0.436 37 A N 0.364 123.188 122.820 0.007 0.000 1.902 37 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 37 A C 2.321 179.911 177.584 0.009 0.000 1.181 37 A CA 1.636 53.677 52.037 0.007 0.000 0.623 37 A CB -0.753 18.250 19.000 0.005 0.000 0.818 37 A HN 0.535 nan 8.150 nan 0.000 0.443 38 A N -0.848 121.977 122.820 0.008 0.000 1.933 38 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 38 A C 2.116 179.706 177.584 0.010 0.000 1.175 38 A CA 1.623 53.665 52.037 0.009 0.000 0.628 38 A CB -0.499 18.506 19.000 0.008 0.000 0.814 38 A HN 0.653 nan 8.150 nan 0.000 0.444 39 Q N -0.879 118.927 119.800 0.010 0.000 2.123 39 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 39 Q C 2.379 178.387 176.000 0.014 0.000 0.966 39 Q CA 1.168 56.978 55.803 0.011 0.000 0.845 39 Q CB -0.288 28.456 28.738 0.010 0.000 0.907 39 Q HN 0.688 nan 8.270 nan 0.000 0.439 40 A N 1.275 124.104 122.820 0.015 0.000 1.929 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 40 A C 1.646 179.243 177.584 0.022 0.000 1.176 40 A CA 1.087 53.136 52.037 0.020 0.000 0.628 40 A CB -0.291 18.720 19.000 0.019 0.000 0.816 40 A HN 0.266 nan 8.150 nan 0.000 0.444 41 N N 0.273 118.983 118.700 0.017 0.000 2.443 41 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 41 N C 1.480 177.002 175.510 0.019 0.000 1.037 41 N CA 1.400 54.460 53.050 0.017 0.000 0.896 41 N CB -0.299 38.196 38.487 0.013 0.000 0.959 41 N HN 0.801 nan 8.380 nan 0.000 0.442 42 R N -0.588 119.923 120.500 0.019 0.000 2.362 42 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 42 R C 0.013 176.327 176.300 0.023 0.000 0.905 42 R CA -0.293 55.818 56.100 0.019 0.000 1.067 42 R CB 0.185 30.494 30.300 0.015 0.000 1.078 42 R HN -0.237 nan 8.270 nan 0.000 0.516 43 K N 2.450 122.867 120.400 0.029 0.000 2.350 43 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 43 K C -0.341 176.293 176.600 0.056 0.000 1.027 43 K CA 0.221 56.531 56.287 0.039 0.000 0.969 43 K CB 0.855 33.385 32.500 0.051 0.000 0.954 43 K HN 0.197 nan 8.250 nan 0.000 0.474 44 Q N 1.611 121.449 119.800 0.062 0.000 2.259 44 Q HA 0.154 4.494 4.340 -0.000 0.000 0.249 44 Q C -0.578 175.516 176.000 0.157 0.000 0.914 44 Q CA -0.754 55.098 55.803 0.082 0.000 0.904 44 Q CB 1.043 29.817 28.738 0.060 0.000 1.213 44 Q HN 0.471 nan 8.270 nan 0.000 0.428 45 D N 1.405 121.881 120.400 0.126 0.000 2.399 45 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 45 D C -0.733 175.695 176.300 0.212 0.000 1.133 45 D CA 0.673 54.749 54.000 0.126 0.000 0.890 45 D CB 0.429 41.255 40.800 0.043 0.000 1.201 45 D HN 0.391 nan 8.370 nan 0.000 0.432 46 Y N -1.640 118.663 120.300 0.004 0.000 2.705 46 Y HA 0.696 5.246 4.550 -0.000 0.000 0.332 46 Y C -0.407 175.495 175.900 0.004 0.000 1.221 46 Y CA -1.139 56.964 58.100 0.005 0.000 1.059 46 Y CB 1.375 39.838 38.460 0.005 0.000 1.298 46 Y HN 0.529 nan 8.280 nan 0.000 0.459 47 G N 0.487 109.296 108.800 0.015 0.000 2.376 47 G HA2 0.451 4.411 3.960 -0.000 0.000 0.302 47 G HA3 0.451 4.411 3.960 -0.000 0.000 0.302 47 G C -1.392 173.525 174.900 0.028 0.000 1.586 47 G CA -0.569 44.479 45.100 -0.087 0.000 0.907 47 G HN 1.238 nan 8.290 nan 0.000 0.655 48 S N 0.691 116.403 115.700 0.021 0.000 2.584 48 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 48 S C 0.262 174.869 174.600 0.012 0.000 1.346 48 S CA -0.300 57.918 58.200 0.031 0.000 1.018 48 S CB 1.501 64.716 63.200 0.026 0.000 0.899 48 S HN 0.771 nan 8.310 nan 0.000 0.542 49 D N 0.570 120.986 120.400 0.025 0.000 2.493 49 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 49 D C 0.847 177.146 176.300 -0.002 0.000 1.142 49 D CA 0.326 54.343 54.000 0.030 0.000 0.872 49 D CB 0.488 41.322 40.800 0.057 0.000 1.173 49 D HN 0.708 nan 8.370 nan 0.000 0.467 50 E N 2.531 122.706 120.200 -0.041 0.000 2.409 50 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 50 E C 0.508 176.935 176.600 -0.288 0.000 1.024 50 E CA 0.638 56.938 56.400 -0.168 0.000 0.861 50 E CB 0.113 29.674 29.700 -0.230 0.000 0.788 50 E HN 0.616 nan 8.360 nan 0.000 0.521 51 Y N -0.351 119.947 120.300 -0.004 0.000 2.531 51 Y HA 0.307 4.857 4.550 -0.000 0.000 0.249 51 Y C 0.575 176.472 175.900 -0.005 0.000 1.168 51 Y CA -0.697 57.400 58.100 -0.005 0.000 1.226 51 Y CB 0.863 39.321 38.460 -0.004 0.000 1.177 51 Y HN -0.125 nan 8.280 nan 0.000 0.527 52 A N 0.550 123.431 122.820 0.102 0.000 2.545 52 A HA 0.365 4.685 4.320 -0.000 0.000 0.253 52 A C 1.570 179.185 177.584 0.052 0.000 1.074 52 A CA 1.144 53.222 52.037 0.068 0.000 0.760 52 A CB -0.911 18.113 19.000 0.039 0.000 1.005 52 A HN 0.919 nan 8.150 nan 0.000 0.506 53 G N 1.394 110.226 108.800 0.053 0.000 2.199 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 53 G C 0.584 175.513 174.900 0.049 0.000 0.982 53 G CA 0.510 45.633 45.100 0.038 0.000 0.632 53 G HN 0.854 nan 8.290 nan 0.000 0.529 54 L N -0.288 120.988 121.223 0.088 0.000 2.640 54 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 54 L C 1.557 178.482 176.870 0.092 0.000 1.123 54 L CA -0.165 54.742 54.840 0.111 0.000 0.900 54 L CB 0.277 42.459 42.059 0.204 0.000 1.146 54 L HN 0.069 nan 8.230 nan 0.000 0.484 55 R N 0.464 121.000 120.500 0.060 0.000 3.701 55 R HA 0.214 4.554 4.340 -0.000 0.000 0.210 55 R C -0.248 176.054 176.300 0.004 0.000 1.598 55 R CA 0.114 56.221 56.100 0.012 0.000 1.427 55 R CB 0.182 30.483 30.300 0.000 0.000 1.339 55 R HN -0.104 nan 8.270 nan 0.000 0.720 56 T N -0.047 114.510 114.554 0.004 0.000 3.087 56 T HA 0.254 4.604 4.350 -0.000 0.000 0.351 56 T C -2.430 172.265 174.700 -0.008 0.000 1.520 56 T CA -1.190 60.908 62.100 -0.002 0.000 1.111 56 T CB 1.534 70.406 68.868 0.006 0.000 1.353 56 T HN 0.189 nan 8.240 nan 0.000 0.481 57 P HA 0.372 nan 4.420 nan 0.000 0.261 57 P C 0.371 177.647 177.300 -0.040 0.000 1.352 57 P CA -0.176 62.907 63.100 -0.028 0.000 0.891 57 P CB -0.250 31.431 31.700 -0.032 0.000 1.383 58 A N 0.932 123.733 122.820 -0.031 0.000 2.608 58 A HA -0.048 4.272 4.320 -0.000 0.000 0.239 58 A C 0.316 177.859 177.584 -0.068 0.000 1.018 58 A CA 0.813 52.826 52.037 -0.041 0.000 0.766 58 A CB -0.243 18.749 19.000 -0.012 0.000 0.928 58 A HN 0.300 nan 8.150 nan 0.000 0.512 59 E N 0.781 120.905 120.200 -0.127 0.000 2.369 59 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 59 E C -0.706 175.765 176.600 -0.216 0.000 0.909 59 E CA -0.697 55.603 56.400 -0.165 0.000 0.775 59 E CB 2.056 31.627 29.700 -0.216 0.000 1.270 59 E HN 0.645 nan 8.360 nan 0.000 0.445 60 S N 0.668 116.274 115.700 -0.156 0.000 2.586 60 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 60 S C 0.197 174.682 174.600 -0.191 0.000 1.281 60 S CA -0.359 57.787 58.200 -0.090 0.000 1.035 60 S CB 0.260 63.447 63.200 -0.023 0.000 0.962 60 S HN 0.467 nan 8.310 nan 0.000 0.512 61 F N 3.287 123.201 119.950 -0.060 0.000 2.710 61 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 61 F C 1.876 177.587 175.800 -0.149 0.000 1.137 61 F CA 0.818 58.774 58.000 -0.073 0.000 1.444 61 F CB -0.545 38.432 39.000 -0.038 0.000 1.111 61 F HN 0.992 nan 8.300 nan 0.000 0.580 62 G N 0.019 108.733 108.800 -0.142 0.000 2.598 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 62 G C -0.061 174.595 174.900 -0.406 0.000 1.302 62 G CA -0.456 44.322 45.100 -0.538 0.000 0.903 62 G HN 0.207 nan 8.290 nan 0.000 0.575 63 S N 0.141 115.694 115.700 -0.246 0.000 2.603 63 S HA 0.576 5.046 4.470 -0.000 0.000 0.268 63 S C 1.401 176.036 174.600 0.057 0.000 1.317 63 S CA 1.329 59.590 58.200 0.101 0.000 1.012 63 S CB 1.160 64.455 63.200 0.158 0.000 0.926 63 S HN 2.544 nan 8.310 nan 0.000 0.539 64 G N 1.406 110.248 108.800 0.070 0.000 2.617 64 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 64 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 64 G C 0.430 175.337 174.900 0.013 0.000 1.017 64 G CA -0.097 45.026 45.100 0.037 0.000 0.713 64 G HN 0.695 nan 8.290 nan 0.000 0.481 65 R N 0.823 121.324 120.500 0.001 0.000 2.586 65 R HA 0.534 4.874 4.340 -0.000 0.000 0.336 65 R C 1.381 177.662 176.300 -0.031 0.000 1.060 65 R CA 0.537 56.610 56.100 -0.045 0.000 1.079 65 R CB 0.322 30.541 30.300 -0.136 0.000 1.317 65 R HN 1.446 nan 8.270 nan 0.000 0.568 66 G N 1.137 109.941 108.800 0.006 0.000 2.249 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.273 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.273 66 G C -0.288 174.619 174.900 0.012 0.000 1.036 66 G CA 0.630 45.735 45.100 0.009 0.000 0.824 66 G HN 0.526 nan 8.290 nan 0.000 0.504 67 Q N -0.849 118.972 119.800 0.036 0.000 2.387 67 Q HA 0.753 5.093 4.340 -0.000 0.000 0.273 67 Q C 0.389 176.458 176.000 0.116 0.000 1.089 67 Q CA -0.159 55.672 55.803 0.048 0.000 0.824 67 Q CB 1.658 30.405 28.738 0.015 0.000 1.367 67 Q HN 0.929 nan 8.270 nan 0.000 0.443 68 A N 1.607 124.478 122.820 0.086 0.000 2.445 68 A HA 0.105 4.425 4.320 -0.000 0.000 0.242 68 A C -0.789 176.925 177.584 0.217 0.000 1.075 68 A CA 0.073 52.160 52.037 0.084 0.000 0.777 68 A CB -0.055 18.967 19.000 0.035 0.000 1.013 68 A HN 0.884 nan 8.150 nan 0.000 0.493 69 H N 1.113 120.211 119.070 0.048 0.000 3.460 69 H HA 0.284 4.840 4.556 -0.000 0.000 0.238 69 H C -0.711 174.648 175.328 0.051 0.000 1.752 69 H CA -0.447 55.636 56.048 0.059 0.000 1.503 69 H CB -0.360 29.426 29.762 0.041 0.000 1.830 69 H HN 0.272 nan 8.280 nan 0.000 0.614 70 V N 3.818 123.839 119.914 0.177 0.000 2.495 70 V HA 0.188 4.308 4.120 -0.000 0.000 0.298 70 V C -2.055 174.099 176.094 0.099 0.000 1.031 70 V CA -2.375 59.993 62.300 0.113 0.000 0.871 70 V CB 1.941 33.818 31.823 0.090 0.000 0.988 70 V HN 0.444 nan 8.190 nan 0.000 0.432 71 P HA 0.186 nan 4.420 nan 0.000 0.264 71 P C -0.721 176.607 177.300 0.046 0.000 1.193 71 P CA 0.269 63.383 63.100 0.023 0.000 0.763 71 P CB 0.355 32.059 31.700 0.006 0.000 0.810 72 K N 2.371 122.798 120.400 0.044 0.000 2.435 72 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 72 K C -1.312 175.317 176.600 0.049 0.000 0.954 72 K CA -0.944 55.400 56.287 0.094 0.000 0.820 72 K CB 2.034 34.677 32.500 0.238 0.000 1.292 72 K HN 0.207 nan 8.250 nan 0.000 0.436 73 L N 1.992 123.251 121.223 0.061 0.000 2.470 73 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 73 L C -1.268 175.638 176.870 0.059 0.000 0.964 73 L CA 0.029 54.893 54.840 0.040 0.000 0.839 73 L CB 1.718 43.785 42.059 0.014 0.000 1.276 73 L HN 0.658 nan 8.230 nan 0.000 0.403 74 D N 4.200 124.640 120.400 0.067 0.000 2.708 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 74 D C 1.104 177.446 176.300 0.070 0.000 1.146 74 D CA 1.643 55.680 54.000 0.062 0.000 0.662 74 D CB -1.088 39.735 40.800 0.038 0.000 1.059 74 D HN 1.213 nan 8.370 nan 0.000 0.428 75 G N -0.546 108.320 108.800 0.110 0.000 2.166 75 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.260 75 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.260 75 G C 0.379 175.321 174.900 0.071 0.000 0.986 75 G CA 0.749 45.903 45.100 0.090 0.000 0.683 75 G HN 0.575 nan 8.290 nan 0.000 0.527 76 R N 0.235 120.778 120.500 0.072 0.000 2.494 76 R HA 0.707 5.047 4.340 -0.000 0.000 0.305 76 R C 0.541 176.877 176.300 0.060 0.000 0.959 76 R CA 0.264 56.396 56.100 0.053 0.000 0.864 76 R CB 1.203 31.526 30.300 0.039 0.000 1.159 76 R HN 0.574 nan 8.270 nan 0.000 0.446 77 A N 3.450 126.302 122.820 0.054 0.000 2.425 77 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 77 A C -0.226 177.380 177.584 0.037 0.000 1.084 77 A CA 0.107 52.176 52.037 0.053 0.000 0.781 77 A CB 0.452 19.481 19.000 0.048 0.000 1.019 77 A HN 0.801 nan 8.150 nan 0.000 0.490 78 R N -0.641 119.879 120.500 0.032 0.000 2.762 78 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 78 R C 0.801 177.112 176.300 0.018 0.000 1.038 78 R CA -0.210 55.904 56.100 0.023 0.000 0.906 78 R CB 1.030 31.342 30.300 0.021 0.000 1.259 78 R HN 0.968 nan 8.270 nan 0.000 0.457 79 R N -0.686 119.823 120.500 0.015 0.000 1.247 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.031 79 R C -0.075 176.228 176.300 0.004 0.000 0.958 79 R CA 1.901 58.008 56.100 0.012 0.000 1.979 79 R CB -1.846 28.461 30.300 0.012 0.000 0.185 79 R HN 0.414 nan 8.270 nan 0.000 0.728 80 V N -0.356 119.561 119.914 0.004 0.000 2.872 80 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 80 V C -1.517 174.572 176.094 -0.008 0.000 1.072 80 V CA -0.180 62.118 62.300 -0.003 0.000 1.148 80 V CB 0.708 32.535 31.823 0.006 0.000 0.954 80 V HN 0.283 nan 8.190 nan 0.000 0.490 81 P HA -0.177 nan 4.420 nan 0.000 0.217 81 P C 1.605 178.899 177.300 -0.011 0.000 1.148 81 P CA 1.684 64.768 63.100 -0.026 0.000 0.828 81 P CB -0.041 31.628 31.700 -0.050 0.000 0.783 82 Q N -0.691 119.106 119.800 -0.004 0.000 2.451 82 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 82 Q C 0.499 176.504 176.000 0.008 0.000 0.947 82 Q CA 0.415 56.220 55.803 0.003 0.000 0.937 82 Q CB -0.407 28.335 28.738 0.006 0.000 1.025 82 Q HN 0.050 nan 8.270 nan 0.000 0.511 83 A N 1.264 124.090 122.820 0.009 0.000 2.331 83 A HA 0.483 4.803 4.320 -0.000 0.000 0.283 83 A C -0.132 177.459 177.584 0.012 0.000 1.142 83 A CA -0.608 51.438 52.037 0.014 0.000 0.812 83 A CB 1.052 20.062 19.000 0.018 0.000 1.074 83 A HN 0.125 nan 8.150 nan 0.000 0.497 84 V N 4.224 124.146 119.914 0.013 0.000 2.585 84 V HA 0.139 4.259 4.120 -0.000 0.000 0.296 84 V C 0.576 176.679 176.094 0.014 0.000 1.035 84 V CA 0.503 62.810 62.300 0.013 0.000 1.084 84 V CB 0.464 32.294 31.823 0.013 0.000 0.953 84 V HN 1.049 nan 8.190 nan 0.000 0.483 85 K N 1.260 121.668 120.400 0.013 0.000 3.548 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.296 85 K C 0.562 177.171 176.600 0.015 0.000 1.324 85 K CA 1.126 57.422 56.287 0.015 0.000 0.976 85 K CB -1.963 30.547 32.500 0.016 0.000 1.294 85 K HN 0.996 nan 8.250 nan 0.000 0.464 86 G N 1.347 110.153 108.800 0.011 0.000 2.562 86 G HA2 0.408 4.368 3.960 -0.000 0.000 0.275 86 G HA3 0.408 4.368 3.960 -0.000 0.000 0.275 86 G C 0.297 175.199 174.900 0.003 0.000 1.196 86 G CA -0.236 44.868 45.100 0.008 0.000 0.908 86 G HN 0.332 nan 8.290 nan 0.000 0.524 87 R N -1.005 119.493 120.500 -0.004 0.000 2.861 87 R HA 0.282 4.622 4.340 -0.000 0.000 0.268 87 R C 0.060 176.344 176.300 -0.027 0.000 1.027 87 R CA -0.114 55.977 56.100 -0.015 0.000 1.163 87 R CB 0.214 30.497 30.300 -0.029 0.000 1.060 87 R HN 0.284 nan 8.270 nan 0.000 0.483 88 S N 0.180 115.862 115.700 -0.031 0.000 2.489 88 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 88 S C 1.130 175.682 174.600 -0.080 0.000 1.230 88 S CA -0.037 58.143 58.200 -0.034 0.000 1.053 88 S CB 1.180 64.372 63.200 -0.013 0.000 0.955 88 S HN 0.689 nan 8.310 nan 0.000 0.488 89 A N 4.663 127.414 122.820 -0.114 0.000 1.865 89 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 89 A C 0.821 178.136 177.584 -0.448 0.000 1.191 89 A CA 1.279 53.151 52.037 -0.276 0.000 0.623 89 A CB -0.381 18.458 19.000 -0.268 0.000 0.826 89 A HN 0.908 nan 8.150 nan 0.000 0.444 90 H N -0.592 118.469 119.070 -0.015 0.000 2.429 90 H HA 0.317 4.873 4.556 -0.000 0.000 0.231 90 H C -2.558 172.757 175.328 -0.023 0.000 1.416 90 H CA -1.670 54.365 56.048 -0.022 0.000 1.443 90 H CB 0.140 29.891 29.762 -0.018 0.000 1.591 90 H HN 0.483 nan 8.280 nan 0.000 0.507 91 P HA 0.297 nan 4.420 nan 0.000 0.279 91 P C -2.743 174.547 177.300 -0.017 0.000 1.276 91 P CA -1.649 61.463 63.100 0.019 0.000 0.801 91 P CB 0.704 32.402 31.700 -0.003 0.000 1.127 92 P HA 0.208 nan 4.420 nan 0.000 0.268 92 P C -0.557 176.611 177.300 -0.220 0.000 1.205 92 P CA 0.389 63.367 63.100 -0.204 0.000 0.771 92 P CB 0.307 31.832 31.700 -0.292 0.000 0.858 93 K N 1.161 121.410 120.400 -0.251 0.000 2.378 93 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 93 K C 0.969 177.448 176.600 -0.200 0.000 0.931 93 K CA -0.593 55.588 56.287 -0.176 0.000 0.794 93 K CB 1.465 33.900 32.500 -0.108 0.000 1.181 93 K HN 0.179 nan 8.250 nan 0.000 0.425 94 T N 1.678 116.149 114.554 -0.139 0.000 2.833 94 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 94 T C 0.887 175.544 174.700 -0.073 0.000 1.054 94 T CA 1.684 63.725 62.100 -0.099 0.000 1.135 94 T CB 0.002 68.841 68.868 -0.050 0.000 0.869 94 T HN 0.537 nan 8.240 nan 0.000 0.466 95 E N 1.155 121.315 120.200 -0.066 0.000 2.338 95 E HA 0.035 4.385 4.350 -0.000 0.000 0.197 95 E C 0.953 177.523 176.600 -0.049 0.000 1.007 95 E CA 0.409 56.781 56.400 -0.048 0.000 0.849 95 E CB -0.086 29.588 29.700 -0.042 0.000 0.774 95 E HN 0.403 nan 8.360 nan 0.000 0.506 96 K N 1.965 122.323 120.400 -0.070 0.000 2.448 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.278 96 K C -0.436 176.140 176.600 -0.040 0.000 1.009 96 K CA -0.140 56.111 56.287 -0.062 0.000 0.995 96 K CB 0.438 32.884 32.500 -0.090 0.000 0.917 96 K HN -0.140 nan 8.250 nan 0.000 0.481 97 D N 4.040 124.425 120.400 -0.026 0.000 2.352 97 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 97 D C 0.039 176.337 176.300 -0.005 0.000 1.224 97 D CA 0.027 54.020 54.000 -0.012 0.000 0.879 97 D CB 0.604 41.399 40.800 -0.009 0.000 1.057 97 D HN 0.496 nan 8.370 nan 0.000 0.491 98 R N 1.613 122.117 120.500 0.006 0.000 2.359 98 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 98 R C 0.735 177.048 176.300 0.021 0.000 0.913 98 R CA -0.289 55.823 56.100 0.020 0.000 1.075 98 R CB 0.317 30.643 30.300 0.043 0.000 1.087 98 R HN 0.371 nan 8.270 nan 0.000 0.515 99 S N 0.064 115.772 115.700 0.014 0.000 2.672 99 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 99 S C -0.087 174.519 174.600 0.009 0.000 1.207 99 S CA -0.752 57.455 58.200 0.013 0.000 1.002 99 S CB 1.276 64.482 63.200 0.011 0.000 0.998 99 S HN 0.070 nan 8.310 nan 0.000 0.542 100 L N 1.600 122.828 121.223 0.009 0.000 2.356 100 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 100 L C -0.755 176.118 176.870 0.005 0.000 0.996 100 L CA -0.859 53.985 54.840 0.006 0.000 0.822 100 L CB 1.840 43.904 42.059 0.007 0.000 1.256 100 L HN 0.657 nan 8.230 nan 0.000 0.413 101 D N 2.247 122.649 120.400 0.003 0.000 2.354 101 D HA 0.637 5.277 4.640 -0.000 0.000 0.247 101 D C -0.951 175.350 176.300 0.002 0.000 1.138 101 D CA 0.144 54.146 54.000 0.002 0.000 0.958 101 D CB 1.510 42.310 40.800 0.001 0.000 1.144 101 D HN 0.120 nan 8.370 nan 0.000 0.458 102 L N 1.879 123.103 121.223 0.002 0.000 2.710 102 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 102 L C -1.565 175.305 176.870 0.000 0.000 0.940 102 L CA -0.670 54.170 54.840 0.001 0.000 0.944 102 L CB 1.356 43.415 42.059 0.001 0.000 1.348 102 L HN 0.221 nan 8.230 nan 0.000 0.425 103 N N 3.054 121.753 118.700 -0.000 0.000 2.353 103 N HA 0.012 4.752 4.740 -0.000 0.000 0.248 103 N C 0.559 176.068 175.510 -0.001 0.000 1.240 103 N CA 0.074 53.123 53.050 -0.001 0.000 0.862 103 N CB 0.671 39.158 38.487 -0.001 0.000 1.086 103 N HN 0.589 nan 8.380 nan 0.000 0.453 104 D N 1.963 122.363 120.400 -0.001 0.000 2.117 104 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 104 D C 1.303 177.602 176.300 -0.003 0.000 0.987 104 D CA 1.388 55.388 54.000 -0.001 0.000 0.829 104 D CB 0.199 40.999 40.800 -0.000 0.000 0.961 104 D HN 0.507 nan 8.370 nan 0.000 0.460 105 K N 0.647 121.045 120.400 -0.003 0.000 2.026 105 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 105 K C 2.140 178.737 176.600 -0.006 0.000 1.048 105 K CA 0.936 57.220 56.287 -0.004 0.000 0.929 105 K CB -0.077 32.420 32.500 -0.004 0.000 0.713 105 K HN 0.126 nan 8.250 nan 0.000 0.439 106 E N 0.654 120.852 120.200 -0.005 0.000 2.077 106 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 106 E C 2.179 178.776 176.600 -0.006 0.000 0.989 106 E CA 1.019 57.416 56.400 -0.005 0.000 0.800 106 E CB 0.123 29.820 29.700 -0.004 0.000 0.746 106 E HN 0.155 nan 8.360 nan 0.000 0.452 107 R N 0.282 120.779 120.500 -0.005 0.000 2.066 107 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 107 R C 2.288 178.583 176.300 -0.009 0.000 1.131 107 R CA 1.707 57.804 56.100 -0.006 0.000 0.955 107 R CB -0.021 30.277 30.300 -0.003 0.000 0.851 107 R HN 0.209 nan 8.270 nan 0.000 0.432 108 Q N 0.265 120.059 119.800 -0.009 0.000 2.124 108 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 108 Q C 2.099 178.087 176.000 -0.020 0.000 0.977 108 Q CA 1.321 57.117 55.803 -0.013 0.000 0.850 108 Q CB -0.143 28.589 28.738 -0.010 0.000 0.901 108 Q HN 0.242 nan 8.270 nan 0.000 0.429 109 L N 0.641 121.854 121.223 -0.017 0.000 2.083 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 109 L C 2.112 178.967 176.870 -0.025 0.000 1.083 109 L CA 2.065 56.892 54.840 -0.021 0.000 0.752 109 L CB -0.820 41.230 42.059 -0.015 0.000 0.899 109 L HN 0.119 nan 8.230 nan 0.000 0.433 110 A N -1.187 121.621 122.820 -0.020 0.000 1.933 110 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 110 A C 2.252 179.819 177.584 -0.029 0.000 1.175 110 A CA 1.874 53.899 52.037 -0.020 0.000 0.628 110 A CB -1.036 17.957 19.000 -0.013 0.000 0.814 110 A HN 0.308 nan 8.150 nan 0.000 0.444 111 V N -0.015 119.882 119.914 -0.029 0.000 2.261 111 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 111 V C 2.626 178.680 176.094 -0.066 0.000 1.047 111 V CA 2.359 64.637 62.300 -0.037 0.000 1.015 111 V CB -0.862 30.944 31.823 -0.027 0.000 0.642 111 V HN 0.541 nan 8.190 nan 0.000 0.446 112 R N -0.029 120.427 120.500 -0.073 0.000 2.091 112 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 112 R C 2.675 178.901 176.300 -0.123 0.000 1.136 112 R CA 1.741 57.773 56.100 -0.113 0.000 0.959 112 R CB -0.649 29.601 30.300 -0.083 0.000 0.856 112 R HN 0.469 nan 8.270 nan 0.000 0.437 113 S N 0.030 115.684 115.700 -0.076 0.000 2.382 113 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 113 S C 1.965 176.528 174.600 -0.062 0.000 1.027 113 S CA 1.169 59.333 58.200 -0.060 0.000 0.991 113 S CB -0.097 63.083 63.200 -0.034 0.000 0.823 113 S HN 0.464 nan 8.310 nan 0.000 0.469 114 A N 0.757 123.542 122.820 -0.058 0.000 2.014 114 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 114 A C 2.012 179.556 177.584 -0.067 0.000 1.163 114 A CA 0.929 52.941 52.037 -0.043 0.000 0.652 114 A CB -0.568 18.416 19.000 -0.028 0.000 0.808 114 A HN 0.502 nan 8.150 nan 0.000 0.449 115 L N -0.248 120.891 121.223 -0.140 0.000 2.027 115 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 115 L C 2.827 179.490 176.870 -0.344 0.000 1.074 115 L CA 1.964 56.641 54.840 -0.271 0.000 0.745 115 L CB -1.010 40.773 42.059 -0.459 0.000 0.898 115 L HN 0.368 nan 8.230 nan 0.000 0.433 116 A N -0.891 121.761 122.820 -0.280 0.000 1.933 116 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 116 A C 2.380 179.969 177.584 0.009 0.000 1.175 116 A CA 1.617 53.580 52.037 -0.123 0.000 0.628 116 A CB -0.932 18.021 19.000 -0.078 0.000 0.814 116 A HN 0.460 nan 8.150 nan 0.000 0.444 117 A N -1.266 121.552 122.820 -0.003 0.000 2.070 117 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 117 A C 2.130 179.748 177.584 0.058 0.000 1.159 117 A CA 1.976 54.031 52.037 0.031 0.000 0.656 117 A CB -1.000 18.012 19.000 0.021 0.000 0.800 117 A HN 0.402 nan 8.150 nan 0.000 0.453 118 T N -0.196 114.406 114.554 0.081 0.000 2.962 118 T HA 0.111 4.461 4.350 -0.000 0.000 0.270 118 T C 1.617 176.411 174.700 0.157 0.000 1.088 118 T CA 1.155 63.331 62.100 0.127 0.000 1.127 118 T CB -0.161 68.856 68.868 0.248 0.000 0.883 118 T HN 0.530 nan 8.240 nan 0.000 0.493 119 A N 0.910 123.855 122.820 0.209 0.000 2.415 119 A HA 0.203 4.523 4.320 -0.000 0.000 0.248 119 A C 0.510 178.144 177.584 0.083 0.000 1.299 119 A CA -0.207 51.922 52.037 0.153 0.000 0.899 119 A CB 0.107 19.248 19.000 0.234 0.000 0.997 119 A HN 0.240 nan 8.150 nan 0.000 0.506 120 D N 0.183 120.628 120.400 0.075 0.000 2.438 120 D HA 0.533 5.173 4.640 -0.000 0.000 0.257 120 D C 1.148 177.498 176.300 0.083 0.000 1.148 120 D CA 0.339 54.380 54.000 0.069 0.000 0.902 120 D CB 1.142 41.981 40.800 0.064 0.000 1.062 120 D HN 0.074 nan 8.370 nan 0.000 0.518 121 A N 3.959 126.838 122.820 0.097 0.000 1.915 121 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 121 A C 1.703 179.411 177.584 0.207 0.000 1.198 121 A CA 1.675 53.822 52.037 0.182 0.000 0.647 121 A CB -0.227 18.891 19.000 0.197 0.000 0.825 121 A HN 0.616 nan 8.150 nan 0.000 0.456 122 D N -0.271 120.204 120.400 0.124 0.000 2.123 122 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 122 D C 2.008 178.370 176.300 0.102 0.000 0.992 122 D CA 1.305 55.361 54.000 0.094 0.000 0.833 122 D CB -0.290 40.545 40.800 0.059 0.000 0.954 122 D HN 0.473 nan 8.370 nan 0.000 0.455 123 L N 0.754 122.036 121.223 0.099 0.000 2.017 123 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 123 L C 2.682 179.634 176.870 0.137 0.000 1.073 123 L CA 0.699 55.595 54.840 0.094 0.000 0.745 123 L CB -0.304 41.800 42.059 0.075 0.000 0.894 123 L HN -0.075 nan 8.230 nan 0.000 0.432 124 V N 0.079 120.093 119.914 0.166 0.000 2.324 124 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 124 V C 2.659 178.984 176.094 0.385 0.000 1.060 124 V CA 1.922 64.359 62.300 0.228 0.000 1.042 124 V CB -0.897 30.981 31.823 0.091 0.000 0.650 124 V HN 0.524 nan 8.190 nan 0.000 0.450 125 A N -0.733 122.297 122.820 0.351 0.000 1.968 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 125 A C 2.003 179.658 177.584 0.118 0.000 1.169 125 A CA 1.573 53.741 52.037 0.219 0.000 0.638 125 A CB -0.433 18.587 19.000 0.033 0.000 0.812 125 A HN 0.523 nan 8.150 nan 0.000 0.446 126 D N -0.578 119.885 120.400 0.105 0.000 2.149 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 126 D C 2.020 178.353 176.300 0.055 0.000 0.972 126 D CA 0.867 54.903 54.000 0.060 0.000 0.835 126 D CB -0.268 40.563 40.800 0.051 0.000 0.966 126 D HN 0.473 nan 8.370 nan 0.000 0.476 127 R N -0.259 120.298 120.500 0.095 0.000 2.152 127 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 127 R C 1.280 177.558 176.300 -0.037 0.000 1.117 127 R CA 1.549 57.684 56.100 0.058 0.000 0.981 127 R CB 0.127 30.516 30.300 0.148 0.000 0.870 127 R HN 0.302 nan 8.270 nan 0.000 0.451 128 G N -1.412 107.386 108.800 -0.003 0.000 2.480 128 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 128 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 128 G C -0.510 174.367 174.900 -0.037 0.000 1.004 128 G CA -0.035 45.026 45.100 -0.065 0.000 0.696 128 G HN 0.490 nan 8.290 nan 0.000 0.478 129 H N 1.842 120.984 119.070 0.119 0.000 2.972 129 H HA 0.425 4.981 4.556 -0.000 0.000 0.343 129 H C 0.060 175.531 175.328 0.239 0.000 1.054 129 H CA 0.690 56.848 56.048 0.183 0.000 1.412 129 H CB 0.632 30.522 29.762 0.213 0.000 1.385 129 H HN 0.100 nan 8.280 nan 0.000 0.600 130 E N 3.538 123.926 120.200 0.312 0.000 2.156 130 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 130 E C -0.780 175.999 176.600 0.299 0.000 0.965 130 E CA -0.465 56.027 56.400 0.154 0.000 0.789 130 E CB 1.044 30.781 29.700 0.061 0.000 1.098 130 E HN 0.528 nan 8.360 nan 0.000 0.397 131 F N -0.896 119.064 119.950 0.017 0.000 2.746 131 F HA 0.363 4.889 4.527 -0.000 0.000 0.311 131 F C -0.722 175.079 175.800 0.002 0.000 1.135 131 F CA -0.969 57.033 58.000 0.002 0.000 0.954 131 F CB 1.212 40.202 39.000 -0.016 0.000 1.276 131 F HN 0.013 nan 8.300 nan 0.000 0.440 132 D N 2.084 122.555 120.400 0.120 0.000 3.008 132 D HA 0.174 4.814 4.640 -0.000 0.000 0.312 132 D C -0.477 175.895 176.300 0.119 0.000 1.361 132 D CA 0.012 54.033 54.000 0.035 0.000 0.858 132 D CB 0.803 41.618 40.800 0.025 0.000 1.098 132 D HN 0.577 nan 8.370 nan 0.000 0.482 133 R N 0.403 121.071 120.500 0.280 0.000 2.854 133 R HA 0.255 4.595 4.340 -0.000 0.000 0.271 133 R C -0.166 176.277 176.300 0.239 0.000 0.996 133 R CA -0.475 55.763 56.100 0.230 0.000 0.961 133 R CB 1.816 32.228 30.300 0.187 0.000 1.182 133 R HN -0.227 nan 8.270 nan 0.000 0.479 134 D N 0.837 121.322 120.400 0.141 0.000 2.463 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 134 D C -0.468 175.891 176.300 0.099 0.000 1.013 134 D CA 0.657 54.729 54.000 0.120 0.000 0.910 134 D CB 0.589 41.435 40.800 0.076 0.000 1.080 134 D HN 0.508 nan 8.370 nan 0.000 0.498 135 E N 0.927 121.169 120.200 0.069 0.000 2.249 135 E HA 0.474 4.824 4.350 -0.000 0.000 0.280 135 E C -0.788 175.805 176.600 -0.013 0.000 1.016 135 E CA -0.291 56.130 56.400 0.036 0.000 0.830 135 E CB 2.853 32.585 29.700 0.053 0.000 1.081 135 E HN -0.230 nan 8.360 nan 0.000 0.395 136 V N 4.114 124.008 119.914 -0.033 0.000 3.048 136 V HA 0.352 4.472 4.120 -0.000 0.000 0.303 136 V C -2.291 173.769 176.094 -0.057 0.000 1.214 136 V CA -1.847 60.402 62.300 -0.086 0.000 0.984 136 V CB 2.542 34.284 31.823 -0.135 0.000 1.054 136 V HN 0.629 nan 8.190 nan 0.000 0.430 137 P HA 0.228 nan 4.420 nan 0.000 0.286 137 P C -0.794 176.464 177.300 -0.070 0.000 1.293 137 P CA -0.072 63.010 63.100 -0.030 0.000 0.770 137 P CB 0.849 32.674 31.700 0.208 0.000 1.206 138 V N 0.605 120.462 119.914 -0.096 0.000 2.383 138 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 138 V C 0.484 176.557 176.094 -0.035 0.000 1.036 138 V CA -0.429 61.791 62.300 -0.133 0.000 0.889 138 V CB 1.248 32.917 31.823 -0.257 0.000 0.985 138 V HN 0.205 nan 8.190 nan 0.000 0.459 139 V N 6.107 126.039 119.914 0.029 0.000 2.483 139 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 139 V C -0.110 176.053 176.094 0.116 0.000 1.035 139 V CA -0.398 61.942 62.300 0.067 0.000 0.896 139 V CB 1.918 33.758 31.823 0.029 0.000 0.986 139 V HN 0.612 nan 8.190 nan 0.000 0.447 140 V N 2.703 122.656 119.914 0.064 0.000 3.007 140 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 140 V C 0.132 176.285 176.094 0.098 0.000 1.120 140 V CA -0.792 61.559 62.300 0.084 0.000 0.980 140 V CB 2.704 34.515 31.823 -0.020 0.000 1.033 140 V HN 1.001 nan 8.190 nan 0.000 0.429 141 S N 0.848 116.619 115.700 0.119 0.000 2.563 141 S HA 0.021 4.490 4.470 -0.000 0.000 0.284 141 S C 0.609 175.295 174.600 0.144 0.000 1.331 141 S CA -0.224 58.041 58.200 0.108 0.000 1.047 141 S CB 0.330 63.588 63.200 0.096 0.000 0.859 141 S HN 0.741 nan 8.310 nan 0.000 0.514 142 D N 0.957 121.428 120.400 0.117 0.000 2.389 142 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 142 D C 0.743 177.125 176.300 0.137 0.000 0.974 142 D CA 0.761 54.840 54.000 0.131 0.000 0.923 142 D CB -0.257 40.597 40.800 0.091 0.000 0.892 142 D HN 0.601 nan 8.370 nan 0.000 0.518 143 D N -0.193 120.284 120.400 0.128 0.000 2.350 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 143 D C 1.701 178.069 176.300 0.113 0.000 0.968 143 D CA 0.035 54.093 54.000 0.096 0.000 0.894 143 D CB -0.277 40.570 40.800 0.077 0.000 0.909 143 D HN 0.243 nan 8.370 nan 0.000 0.520 144 F N 2.311 122.286 119.950 0.041 0.000 2.154 144 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 144 F C 2.019 177.831 175.800 0.021 0.000 1.087 144 F CA 1.404 59.429 58.000 0.041 0.000 1.274 144 F CB 0.051 39.093 39.000 0.071 0.000 1.009 144 F HN -0.104 nan 8.300 nan 0.000 0.485 145 E N -0.321 119.904 120.200 0.042 0.000 2.153 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 145 E C 1.496 178.020 176.600 -0.126 0.000 0.988 145 E CA 1.253 57.621 56.400 -0.053 0.000 0.811 145 E CB -0.303 29.427 29.700 0.051 0.000 0.746 145 E HN 0.523 nan 8.360 nan 0.000 0.466 146 D N 0.482 120.828 120.400 -0.090 0.000 2.363 146 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 146 D C 0.830 177.052 176.300 -0.131 0.000 0.994 146 D CA 0.304 54.253 54.000 -0.084 0.000 0.890 146 D CB 0.117 40.893 40.800 -0.040 0.000 0.906 146 D HN 0.132 nan 8.370 nan 0.000 0.530 147 L N 0.197 121.285 121.223 -0.225 0.000 2.482 147 L HA -0.010 4.330 4.340 -0.000 0.000 0.273 147 L C 1.523 178.267 176.870 -0.210 0.000 1.228 147 L CA -0.170 54.526 54.840 -0.241 0.000 0.827 147 L CB 1.109 42.931 42.059 -0.395 0.000 1.099 147 L HN -0.189 nan 8.230 nan 0.000 0.494 148 V N -1.277 118.541 119.914 -0.161 0.000 3.141 148 V HA 0.094 4.214 4.120 -0.000 0.000 0.225 148 V C 0.227 176.250 176.094 -0.118 0.000 1.352 148 V CA 0.124 62.347 62.300 -0.128 0.000 1.316 148 V CB 0.516 32.286 31.823 -0.087 0.000 1.126 148 V HN 0.567 nan 8.190 nan 0.000 0.493 149 K N 1.333 121.672 120.400 -0.101 0.000 2.249 149 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 149 K C 1.057 177.602 176.600 -0.092 0.000 1.033 149 K CA 0.061 56.299 56.287 -0.082 0.000 0.946 149 K CB 1.274 33.739 32.500 -0.059 0.000 1.005 149 K HN 0.165 nan 8.250 nan 0.000 0.469 150 T N 2.220 116.727 114.554 -0.079 0.000 2.708 150 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 150 T C 1.623 176.295 174.700 -0.046 0.000 1.037 150 T CA 1.372 63.427 62.100 -0.075 0.000 1.146 150 T CB 0.086 68.922 68.868 -0.054 0.000 0.865 150 T HN 0.479 nan 8.240 nan 0.000 0.435 151 Q N 0.752 120.531 119.800 -0.035 0.000 2.181 151 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 151 Q C 2.189 178.175 176.000 -0.024 0.000 0.980 151 Q CA 1.171 56.959 55.803 -0.025 0.000 0.862 151 Q CB -0.255 28.468 28.738 -0.025 0.000 0.905 151 Q HN 0.653 nan 8.270 nan 0.000 0.429 152 E N 0.020 120.200 120.200 -0.033 0.000 2.150 152 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 152 E C 1.998 178.601 176.600 0.006 0.000 0.985 152 E CA 0.772 57.159 56.400 -0.023 0.000 0.814 152 E CB 0.240 29.914 29.700 -0.044 0.000 0.752 152 E HN 0.110 nan 8.360 nan 0.000 0.466 153 V N 0.377 120.290 119.914 -0.002 0.000 2.719 153 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 153 V C 2.189 178.347 176.094 0.108 0.000 1.065 153 V CA 0.839 63.188 62.300 0.081 0.000 1.086 153 V CB -0.041 31.787 31.823 0.008 0.000 0.700 153 V HN 0.127 nan 8.190 nan 0.000 0.467 154 V N -0.089 119.855 119.914 0.050 0.000 2.261 154 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 154 V C 2.598 178.674 176.094 -0.031 0.000 1.047 154 V CA 2.443 64.755 62.300 0.021 0.000 1.015 154 V CB -0.803 30.997 31.823 -0.040 0.000 0.642 154 V HN 0.550 nan 8.190 nan 0.000 0.446 155 S N 0.054 115.739 115.700 -0.024 0.000 2.359 155 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 155 S C 1.912 176.524 174.600 0.019 0.000 1.039 155 S CA 2.079 60.267 58.200 -0.020 0.000 1.042 155 S CB -0.550 62.648 63.200 -0.004 0.000 0.915 155 S HN 0.442 nan 8.310 nan 0.000 0.439 156 L N 1.832 123.093 121.223 0.064 0.000 2.042 156 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 156 L C 1.937 178.855 176.870 0.080 0.000 1.076 156 L CA 1.676 56.573 54.840 0.094 0.000 0.749 156 L CB -0.705 41.455 42.059 0.169 0.000 0.893 156 L HN 0.313 nan 8.230 nan 0.000 0.432 157 L N -0.964 120.327 121.223 0.113 0.000 2.141 157 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 157 L C 2.449 179.380 176.870 0.101 0.000 1.094 157 L CA 1.196 56.111 54.840 0.125 0.000 0.763 157 L CB -0.590 41.610 42.059 0.235 0.000 0.908 157 L HN 0.366 nan 8.230 nan 0.000 0.437 158 E N 0.379 120.610 120.200 0.051 0.000 2.107 158 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 158 E C 2.343 178.961 176.600 0.029 0.000 0.982 158 E CA 1.006 57.422 56.400 0.026 0.000 0.809 158 E CB -0.126 29.526 29.700 -0.080 0.000 0.756 158 E HN 0.473 nan 8.360 nan 0.000 0.459 159 A N 1.186 124.020 122.820 0.023 0.000 1.972 159 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 159 A C 1.988 179.579 177.584 0.011 0.000 1.169 159 A CA 0.901 52.954 52.037 0.027 0.000 0.635 159 A CB -0.362 18.661 19.000 0.040 0.000 0.810 159 A HN 0.139 nan 8.150 nan 0.000 0.446 160 L N -0.226 120.987 121.223 -0.018 0.000 2.629 160 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 160 L C -0.396 176.447 176.870 -0.045 0.000 1.151 160 L CA -0.071 54.710 54.840 -0.098 0.000 0.924 160 L CB -0.428 41.521 42.059 -0.184 0.000 1.137 160 L HN 0.341 nan 8.230 nan 0.000 0.457 161 D N 0.069 120.482 120.400 0.021 0.000 2.686 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 161 D C 0.788 177.145 176.300 0.094 0.000 1.160 161 D CA 0.601 54.639 54.000 0.063 0.000 0.645 161 D CB -0.849 39.986 40.800 0.057 0.000 1.039 161 D HN 0.199 nan 8.370 nan 0.000 0.423 162 V N -0.620 119.349 119.914 0.091 0.000 3.411 162 V HA -0.044 4.076 4.120 -0.000 0.000 0.287 162 V C 1.669 177.835 176.094 0.119 0.000 1.543 162 V CA 0.464 62.815 62.300 0.085 0.000 1.028 162 V CB 0.440 32.240 31.823 -0.039 0.000 0.840 162 V HN 0.349 nan 8.190 nan 0.000 0.435 163 H N 1.279 120.385 119.070 0.059 0.000 2.489 163 H HA -0.012 4.544 4.556 -0.000 0.000 0.293 163 H C 2.004 177.376 175.328 0.075 0.000 1.066 163 H CA 1.700 57.790 56.048 0.070 0.000 1.305 163 H CB 0.189 29.988 29.762 0.060 0.000 1.386 163 H HN 0.444 nan 8.280 nan 0.000 0.551 164 A N 0.040 122.881 122.820 0.036 0.000 2.024 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 164 A C 2.120 179.683 177.584 -0.034 0.000 1.164 164 A CA 1.855 53.888 52.037 -0.007 0.000 0.643 164 A CB -0.467 18.567 19.000 0.057 0.000 0.806 164 A HN 0.579 nan 8.150 nan 0.000 0.451 165 D N -0.278 120.128 120.400 0.011 0.000 2.183 165 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 165 D C 1.683 177.972 176.300 -0.018 0.000 0.969 165 D CA 0.928 54.958 54.000 0.051 0.000 0.842 165 D CB -0.175 40.699 40.800 0.123 0.000 0.957 165 D HN 0.503 nan 8.370 nan 0.000 0.484 166 I N 0.333 120.834 120.570 -0.115 0.000 2.394 166 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 166 I C 1.505 177.530 176.117 -0.154 0.000 1.136 166 I CA 0.774 61.997 61.300 -0.130 0.000 1.425 166 I CB -0.130 37.759 38.000 -0.186 0.000 1.079 166 I HN -0.065 nan 8.210 nan 0.000 0.425 167 D N 0.600 120.863 120.400 -0.228 0.000 2.178 167 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 167 D C 2.184 178.453 176.300 -0.052 0.000 0.980 167 D CA 0.890 54.817 54.000 -0.122 0.000 0.842 167 D CB -0.212 40.532 40.800 -0.094 0.000 0.948 167 D HN 0.226 nan 8.370 nan 0.000 0.472 168 R N 0.551 121.027 120.500 -0.042 0.000 2.066 168 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 168 R C 1.830 178.122 176.300 -0.013 0.000 1.131 168 R CA 1.396 57.486 56.100 -0.017 0.000 0.955 168 R CB -0.111 30.186 30.300 -0.005 0.000 0.851 168 R HN 0.080 nan 8.270 nan 0.000 0.432 169 A N 0.204 123.018 122.820 -0.010 0.000 2.235 169 A HA -0.075 4.245 4.320 -0.000 0.000 0.208 169 A C 0.730 178.313 177.584 -0.001 0.000 1.172 169 A CA 0.772 52.809 52.037 0.000 0.000 0.786 169 A CB -0.127 18.882 19.000 0.015 0.000 0.804 169 A HN 0.376 nan 8.150 nan 0.000 0.479 170 D N 0.936 121.331 120.400 -0.008 0.000 3.038 170 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 170 D C -0.498 175.803 176.300 0.003 0.000 1.245 170 D CA 0.203 54.200 54.000 -0.004 0.000 0.871 170 D CB -0.378 40.419 40.800 -0.005 0.000 1.089 170 D HN 0.498 nan 8.370 nan 0.000 0.464 171 E N 0.031 120.236 120.200 0.008 0.000 2.334 171 E HA 0.167 4.517 4.350 -0.000 0.000 0.280 171 E C -0.654 175.966 176.600 0.033 0.000 0.899 171 E CA -0.673 55.738 56.400 0.019 0.000 0.813 171 E CB 1.271 30.980 29.700 0.015 0.000 1.318 171 E HN 0.207 nan 8.360 nan 0.000 0.399 172 T N 0.128 114.714 114.554 0.054 0.000 2.922 172 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 172 T C -0.035 174.744 174.700 0.132 0.000 1.005 172 T CA -0.826 61.336 62.100 0.103 0.000 1.061 172 T CB 1.820 70.769 68.868 0.135 0.000 1.007 172 T HN 0.289 nan 8.240 nan 0.000 0.502 173 K N 2.227 122.707 120.400 0.133 0.000 2.244 173 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 173 K C -1.015 175.616 176.600 0.052 0.000 0.951 173 K CA -0.895 55.437 56.287 0.076 0.000 0.826 173 K CB 1.072 33.595 32.500 0.038 0.000 1.108 173 K HN 0.699 nan 8.250 nan 0.000 0.433 174 I N 5.402 125.955 120.570 -0.029 0.000 2.291 174 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 174 I C 0.015 176.062 176.117 -0.117 0.000 1.064 174 I CA -0.506 60.683 61.300 -0.185 0.000 1.269 174 I CB 0.891 38.757 38.000 -0.223 0.000 1.418 174 I HN 0.486 nan 8.210 nan 0.000 0.485 175 K N 4.676 125.011 120.400 -0.110 0.000 2.469 175 K HA 0.343 4.663 4.320 -0.000 0.000 0.274 175 K C 0.253 176.811 176.600 -0.069 0.000 0.983 175 K CA -0.334 55.912 56.287 -0.069 0.000 0.974 175 K CB 0.502 32.969 32.500 -0.054 0.000 0.913 175 K HN 0.646 nan 8.250 nan 0.000 0.493 176 A N 1.571 124.363 122.820 -0.047 0.000 2.340 176 A HA 0.652 4.972 4.320 -0.000 0.000 0.268 176 A C 0.516 178.077 177.584 -0.039 0.000 1.100 176 A CA 0.452 52.465 52.037 -0.041 0.000 0.803 176 A CB 0.221 19.203 19.000 -0.029 0.000 1.043 176 A HN 0.819 nan 8.150 nan 0.000 0.488 177 G N 0.310 109.088 108.800 -0.038 0.000 2.525 177 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 177 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 177 G C -0.028 174.849 174.900 -0.039 0.000 1.290 177 G CA -0.043 45.036 45.100 -0.034 0.000 0.915 177 G HN 0.748 nan 8.290 nan 0.000 0.548 178 Q N -0.016 119.764 119.800 -0.034 0.000 2.415 178 Q HA 0.162 4.502 4.340 -0.000 0.000 0.206 178 Q C 2.415 178.393 176.000 -0.038 0.000 0.946 178 Q CA 0.707 56.489 55.803 -0.034 0.000 0.951 178 Q CB 0.124 28.845 28.738 -0.028 0.000 1.026 178 Q HN 0.919 nan 8.270 nan 0.000 0.510 179 G N 0.537 109.313 108.800 -0.041 0.000 2.462 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G C 1.399 176.275 174.900 -0.041 0.000 1.121 179 G CA 1.033 46.109 45.100 -0.039 0.000 0.758 179 G HN 0.359 nan 8.290 nan 0.000 0.559 180 S N 0.706 116.375 115.700 -0.053 0.000 2.400 180 S HA 0.021 4.491 4.470 -0.000 0.000 0.232 180 S C 2.585 177.161 174.600 -0.040 0.000 1.025 180 S CA 1.565 59.728 58.200 -0.061 0.000 0.993 180 S CB -0.354 62.796 63.200 -0.084 0.000 0.808 180 S HN 0.554 nan 8.310 nan 0.000 0.478 181 A N 0.838 123.638 122.820 -0.034 0.000 2.119 181 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 181 A C 1.942 179.514 177.584 -0.019 0.000 1.153 181 A CA 0.545 52.567 52.037 -0.024 0.000 0.692 181 A CB -0.205 18.781 19.000 -0.023 0.000 0.799 181 A HN 0.620 nan 8.150 nan 0.000 0.458 182 R N -1.483 119.004 120.500 -0.022 0.000 2.546 182 R HA 0.319 4.659 4.340 -0.000 0.000 0.320 182 R C 0.889 177.183 176.300 -0.010 0.000 1.021 182 R CA 0.429 56.517 56.100 -0.019 0.000 1.088 182 R CB 0.293 30.574 30.300 -0.031 0.000 1.278 182 R HN 0.543 nan 8.270 nan 0.000 0.557 183 G N 2.020 110.818 108.800 -0.004 0.000 2.141 183 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.231 183 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.231 183 G C 0.277 175.191 174.900 0.023 0.000 0.984 183 G CA -0.385 44.724 45.100 0.014 0.000 0.660 183 G HN 0.316 nan 8.290 nan 0.000 0.525 184 R N -0.029 120.473 120.500 0.004 0.000 2.997 184 R HA 0.305 4.645 4.340 -0.000 0.000 0.358 184 R C 1.519 177.806 176.300 -0.022 0.000 1.191 184 R CA -0.040 56.065 56.100 0.008 0.000 1.113 184 R CB 0.482 30.778 30.300 -0.006 0.000 1.433 184 R HN 0.335 nan 8.270 nan 0.000 0.584 185 K N 0.441 120.813 120.400 -0.047 0.000 2.025 185 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 185 K C -0.139 176.284 176.600 -0.294 0.000 1.049 185 K CA 1.365 57.520 56.287 -0.220 0.000 0.933 185 K CB 0.198 32.484 32.500 -0.356 0.000 0.714 185 K HN 0.082 nan 8.250 nan 0.000 0.438 186 Y N -0.100 120.197 120.300 -0.005 0.000 2.488 186 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 186 Y C -0.000 175.897 175.900 -0.004 0.000 1.204 186 Y CA -0.912 57.185 58.100 -0.004 0.000 1.229 186 Y CB 1.358 39.817 38.460 -0.002 0.000 1.274 186 Y HN 0.068 nan 8.280 nan 0.000 0.493 187 R N 0.538 121.148 120.500 0.183 0.000 2.690 187 R HA 0.742 5.082 4.340 -0.000 0.000 0.269 187 R C -1.936 174.414 176.300 0.083 0.000 1.037 187 R CA -1.080 55.078 56.100 0.096 0.000 0.877 187 R CB 1.726 32.057 30.300 0.052 0.000 1.255 187 R HN 0.833 nan 8.270 nan 0.000 0.467 188 R N 0.632 121.162 120.500 0.050 0.000 2.692 188 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 188 R C -2.814 173.497 176.300 0.017 0.000 1.030 188 R CA -2.015 54.106 56.100 0.035 0.000 0.882 188 R CB 1.323 31.642 30.300 0.031 0.000 1.250 188 R HN 0.515 nan 8.270 nan 0.000 0.465 189 P HA 0.084 nan 4.420 nan 0.000 0.268 189 P C -0.949 176.350 177.300 -0.000 0.000 1.208 189 P CA -0.138 62.955 63.100 -0.012 0.000 0.777 189 P CB 0.623 32.309 31.700 -0.024 0.000 0.875 190 A N 1.757 124.572 122.820 -0.010 0.000 2.289 190 A HA 0.504 4.824 4.320 -0.000 0.000 0.298 190 A C 0.889 178.515 177.584 0.070 0.000 1.208 190 A CA 0.000 52.055 52.037 0.030 0.000 0.845 190 A CB -0.022 19.000 19.000 0.037 0.000 1.125 190 A HN 0.581 nan 8.150 nan 0.000 0.517 191 S N 3.449 119.210 115.700 0.102 0.000 3.997 191 S HA 0.568 5.038 4.470 -0.000 0.000 0.204 191 S C 0.397 175.060 174.600 0.105 0.000 1.001 191 S CA -0.417 57.872 58.200 0.149 0.000 1.662 191 S CB -0.542 62.715 63.200 0.094 0.000 0.765 191 S HN 0.559 nan 8.310 nan 0.000 0.681 192 I N 2.075 122.645 120.570 -0.000 0.000 2.529 192 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 192 I C -0.639 175.329 176.117 -0.248 0.000 1.082 192 I CA -0.504 60.652 61.300 -0.242 0.000 1.406 192 I CB 0.945 38.675 38.000 -0.451 0.000 1.405 192 I HN 0.382 nan 8.210 nan 0.000 0.548 193 L N 7.633 128.627 121.223 -0.382 0.000 2.272 193 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 193 L C -1.200 175.392 176.870 -0.462 0.000 1.032 193 L CA 0.217 54.901 54.840 -0.260 0.000 0.810 193 L CB 0.481 42.404 42.059 -0.226 0.000 1.205 193 L HN 0.214 nan 8.230 nan 0.000 0.422 194 F N 5.200 125.068 119.950 -0.137 0.000 2.385 194 F HA 0.489 5.016 4.527 -0.000 0.000 0.360 194 F C 0.006 175.719 175.800 -0.146 0.000 1.122 194 F CA -0.682 57.229 58.000 -0.147 0.000 1.090 194 F CB 1.481 40.488 39.000 0.012 0.000 1.150 194 F HN 0.113 nan 8.300 nan 0.000 0.472 195 V N 3.391 123.214 119.914 -0.152 0.000 2.328 195 V HA 0.460 4.580 4.120 -0.000 0.000 0.278 195 V C 0.207 176.324 176.094 0.039 0.000 1.021 195 V CA -0.592 61.633 62.300 -0.124 0.000 0.838 195 V CB 0.986 32.573 31.823 -0.393 0.000 0.999 195 V HN 0.907 nan 8.190 nan 0.000 0.447 196 T N 1.056 115.678 114.554 0.114 0.000 2.819 196 T HA 0.475 4.825 4.350 -0.000 0.000 0.271 196 T C 0.848 175.623 174.700 0.126 0.000 0.986 196 T CA 0.152 62.347 62.100 0.159 0.000 0.989 196 T CB 1.908 70.891 68.868 0.191 0.000 1.396 196 T HN 0.404 nan 8.240 nan 0.000 0.597 197 S N -1.313 114.457 115.700 0.117 0.000 2.731 197 S HA 0.121 4.591 4.470 -0.000 0.000 0.244 197 S C 1.083 175.724 174.600 0.069 0.000 1.084 197 S CA 0.165 58.421 58.200 0.093 0.000 0.877 197 S CB -0.289 62.965 63.200 0.091 0.000 0.798 197 S HN 0.659 nan 8.310 nan 0.000 0.496 198 D N 1.354 121.792 120.400 0.063 0.000 2.149 198 D HA 0.180 4.819 4.640 -0.000 0.000 0.206 198 D C 0.173 176.495 176.300 0.037 0.000 0.967 198 D CA 0.935 54.961 54.000 0.044 0.000 0.848 198 D CB 0.213 41.035 40.800 0.036 0.000 0.998 198 D HN 0.587 nan 8.370 nan 0.000 0.474 199 E N -0.311 119.912 120.200 0.039 0.000 2.412 199 E HA 0.390 4.740 4.350 -0.000 0.000 0.279 199 E C -2.800 173.822 176.600 0.038 0.000 0.984 199 E CA -1.908 54.509 56.400 0.029 0.000 0.788 199 E CB 2.312 32.019 29.700 0.011 0.000 1.277 199 E HN -0.214 nan 8.360 nan 0.000 0.455 200 P HA -0.040 nan 4.420 nan 0.000 0.269 200 P C -0.482 176.830 177.300 0.019 0.000 1.209 200 P CA -0.101 63.025 63.100 0.042 0.000 0.776 200 P CB 0.577 32.295 31.700 0.030 0.000 0.876 201 S N 1.660 117.381 115.700 0.034 0.000 2.465 201 S HA 0.029 4.499 4.470 -0.000 0.000 0.307 201 S C 1.086 175.622 174.600 -0.107 0.000 1.187 201 S CA -0.067 58.100 58.200 -0.055 0.000 1.141 201 S CB -0.876 62.309 63.200 -0.025 0.000 1.108 201 S HN 0.386 nan 8.310 nan 0.000 0.525 202 T N 4.718 119.206 114.554 -0.110 0.000 2.915 202 T HA -0.046 4.303 4.350 -0.000 0.000 0.269 202 T C 2.074 176.693 174.700 -0.135 0.000 1.071 202 T CA 1.115 63.156 62.100 -0.099 0.000 1.132 202 T CB -0.290 68.529 68.868 -0.081 0.000 0.878 202 T HN 0.728 nan 8.240 nan 0.000 0.479 203 A N 1.165 123.867 122.820 -0.196 0.000 1.968 203 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 203 A C 2.503 179.943 177.584 -0.239 0.000 1.169 203 A CA 1.421 53.327 52.037 -0.219 0.000 0.638 203 A CB -0.700 18.122 19.000 -0.296 0.000 0.812 203 A HN 0.524 nan 8.150 nan 0.000 0.446 204 A N 0.361 122.989 122.820 -0.320 0.000 2.014 204 A HA 0.081 4.401 4.320 -0.000 0.000 0.210 204 A C 2.083 179.493 177.584 -0.290 0.000 1.188 204 A CA 0.836 52.599 52.037 -0.456 0.000 0.731 204 A CB -0.390 17.968 19.000 -1.071 0.000 0.858 204 A HN 0.628 nan 8.150 nan 0.000 0.464 205 R N 0.299 120.694 120.500 -0.174 0.000 2.133 205 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 205 R C 1.405 177.684 176.300 -0.034 0.000 1.151 205 R CA 2.155 58.216 56.100 -0.065 0.000 0.971 205 R CB -0.751 29.525 30.300 -0.040 0.000 0.866 205 R HN 0.402 nan 8.270 nan 0.000 0.447 206 N N 0.193 118.864 118.700 -0.049 0.000 2.521 206 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 206 N C -0.158 175.348 175.510 -0.008 0.000 1.146 206 N CA 0.017 53.052 53.050 -0.026 0.000 0.893 206 N CB 0.089 38.556 38.487 -0.032 0.000 0.975 206 N HN 0.184 nan 8.380 nan 0.000 0.451 207 L N 1.077 122.300 121.223 -0.000 0.000 2.485 207 L HA 0.116 4.456 4.340 -0.000 0.000 0.275 207 L C 0.636 177.538 176.870 0.053 0.000 1.207 207 L CA -0.729 54.136 54.840 0.042 0.000 0.855 207 L CB 0.275 42.384 42.059 0.084 0.000 1.114 207 L HN 0.109 nan 8.230 nan 0.000 0.485 208 A N 3.021 125.867 122.820 0.043 0.000 2.573 208 A HA 0.299 4.619 4.320 -0.000 0.000 0.250 208 A C 1.388 178.999 177.584 0.046 0.000 1.049 208 A CA 0.608 52.663 52.037 0.029 0.000 0.767 208 A CB -0.535 18.473 19.000 0.014 0.000 0.965 208 A HN 1.192 nan 8.150 nan 0.000 0.514 209 G N 1.163 109.988 108.800 0.041 0.000 2.196 209 G HA2 0.065 4.025 3.960 -0.000 0.000 0.268 209 G HA3 0.065 4.025 3.960 -0.000 0.000 0.268 209 G C 0.661 175.610 174.900 0.082 0.000 0.975 209 G CA 0.848 45.979 45.100 0.052 0.000 0.648 209 G HN 2.260 nan 8.290 nan 0.000 0.538 210 A N -0.410 122.477 122.820 0.111 0.000 2.351 210 A HA 0.594 4.914 4.320 -0.000 0.000 0.257 210 A C 0.064 177.734 177.584 0.143 0.000 1.087 210 A CA 0.216 52.363 52.037 0.183 0.000 0.798 210 A CB 0.544 19.708 19.000 0.273 0.000 1.033 210 A HN 0.256 nan 8.150 nan 0.000 0.488 211 D N -0.063 120.439 120.400 0.171 0.000 2.738 211 D HA 0.494 5.134 4.640 -0.000 0.000 0.237 211 D C -0.870 175.531 176.300 0.169 0.000 1.123 211 D CA -0.003 54.067 54.000 0.117 0.000 0.856 211 D CB 2.147 42.983 40.800 0.060 0.000 1.552 211 D HN 0.522 nan 8.370 nan 0.000 0.480 212 V N -1.345 118.640 119.914 0.118 0.000 2.715 212 V HA 1.031 5.151 4.120 -0.000 0.000 0.310 212 V C -0.554 175.582 176.094 0.070 0.000 1.054 212 V CA -0.568 61.810 62.300 0.130 0.000 0.928 212 V CB 1.410 33.289 31.823 0.094 0.000 1.007 212 V HN 0.734 nan 8.190 nan 0.000 0.437 213 A N 2.154 125.011 122.820 0.061 0.000 2.588 213 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 213 A C -0.465 177.143 177.584 0.041 0.000 1.136 213 A CA -0.559 51.497 52.037 0.032 0.000 0.681 213 A CB 1.720 20.721 19.000 0.001 0.000 1.282 213 A HN 0.962 nan 8.150 nan 0.000 0.421 214 T N 0.687 115.264 114.554 0.040 0.000 2.829 214 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 214 T C 1.374 176.111 174.700 0.060 0.000 0.999 214 T CA 0.386 62.519 62.100 0.055 0.000 0.983 214 T CB 1.501 70.398 68.868 0.049 0.000 0.968 214 T HN 1.482 nan 8.240 nan 0.000 0.446 215 A N 2.640 125.513 122.820 0.089 0.000 1.958 215 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 215 A C 2.417 180.051 177.584 0.083 0.000 1.178 215 A CA 2.623 54.730 52.037 0.116 0.000 0.642 215 A CB -0.945 18.143 19.000 0.148 0.000 0.816 215 A HN 0.900 nan 8.150 nan 0.000 0.453 216 S N 0.028 115.766 115.700 0.063 0.000 2.453 216 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 216 S C 1.211 175.833 174.600 0.037 0.000 1.005 216 S CA 1.245 59.473 58.200 0.047 0.000 0.949 216 S CB -0.276 62.947 63.200 0.040 0.000 0.774 216 S HN 0.848 nan 8.310 nan 0.000 0.510 217 E N 0.182 120.404 120.200 0.036 0.000 2.810 217 E HA 0.371 4.721 4.350 -0.000 0.000 0.214 217 E C -0.125 176.489 176.600 0.023 0.000 0.980 217 E CA -0.467 55.950 56.400 0.027 0.000 1.159 217 E CB 0.343 30.057 29.700 0.023 0.000 1.047 217 E HN 0.237 nan 8.360 nan 0.000 0.484 218 V N 2.785 122.715 119.914 0.028 0.000 2.673 218 V HA 0.086 4.206 4.120 -0.000 0.000 0.303 218 V C -0.469 175.631 176.094 0.011 0.000 1.046 218 V CA 0.136 62.445 62.300 0.015 0.000 1.126 218 V CB 0.137 31.968 31.823 0.014 0.000 0.934 218 V HN 0.570 nan 8.190 nan 0.000 0.487 219 N N 3.391 122.093 118.700 0.003 0.000 2.592 219 N HA 0.428 5.168 4.740 -0.000 0.000 0.292 219 N C 0.626 176.134 175.510 -0.004 0.000 1.260 219 N CA -0.098 52.953 53.050 0.001 0.000 0.910 219 N CB 0.733 39.222 38.487 0.004 0.000 1.257 219 N HN 0.418 nan 8.380 nan 0.000 0.569 220 T N -0.461 114.091 114.554 -0.004 0.000 2.720 220 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 220 T C 1.148 175.847 174.700 -0.002 0.000 1.037 220 T CA 1.456 63.552 62.100 -0.006 0.000 1.144 220 T CB -0.353 68.512 68.868 -0.005 0.000 0.864 220 T HN 0.510 nan 8.240 nan 0.000 0.444 221 E N 1.190 121.391 120.200 0.001 0.000 2.058 221 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 221 E C 2.094 178.697 176.600 0.004 0.000 0.997 221 E CA 1.637 58.039 56.400 0.005 0.000 0.801 221 E CB -0.217 29.488 29.700 0.007 0.000 0.746 221 E HN 0.732 nan 8.360 nan 0.000 0.450 222 D N 0.328 120.728 120.400 -0.001 0.000 2.183 222 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 222 D C 1.737 178.024 176.300 -0.021 0.000 0.969 222 D CA 0.472 54.467 54.000 -0.008 0.000 0.842 222 D CB -0.246 40.546 40.800 -0.014 0.000 0.957 222 D HN 0.064 nan 8.370 nan 0.000 0.484 223 L N 0.088 121.299 121.223 -0.021 0.000 2.156 223 L HA 0.272 4.612 4.340 -0.000 0.000 0.208 223 L C 1.051 177.920 176.870 -0.002 0.000 1.095 223 L CA 0.700 55.526 54.840 -0.023 0.000 0.770 223 L CB -0.629 41.420 42.059 -0.017 0.000 0.914 223 L HN 0.208 nan 8.230 nan 0.000 0.439 224 A N -0.018 122.806 122.820 0.008 0.000 3.266 224 A HA 0.497 4.817 4.320 -0.000 0.000 0.310 224 A C -2.495 175.102 177.584 0.022 0.000 1.066 224 A CA -0.971 51.079 52.037 0.021 0.000 0.839 224 A CB -0.174 18.835 19.000 0.014 0.000 1.192 224 A HN -0.073 nan 8.150 nan 0.000 0.496 225 P HA 0.129 nan 4.420 nan 0.000 0.262 225 P C 1.123 178.433 177.300 0.015 0.000 1.182 225 P CA 2.130 65.243 63.100 0.022 0.000 0.761 225 P CB 0.705 32.423 31.700 0.029 0.000 0.795 226 G N 2.959 111.765 108.800 0.011 0.000 2.168 226 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.263 226 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.263 226 G C 0.875 175.780 174.900 0.007 0.000 0.977 226 G CA 0.430 45.534 45.100 0.007 0.000 0.659 226 G HN 1.055 nan 8.290 nan 0.000 0.533 227 G N -1.545 107.260 108.800 0.009 0.000 2.176 227 G HA2 0.199 4.159 3.960 -0.000 0.000 0.253 227 G HA3 0.199 4.159 3.960 -0.000 0.000 0.253 227 G C 0.687 175.594 174.900 0.011 0.000 0.979 227 G CA 1.185 46.291 45.100 0.009 0.000 0.641 227 G HN 2.311 nan 8.290 nan 0.000 0.530 228 A N 1.231 124.060 122.820 0.015 0.000 2.302 228 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 228 A C -1.771 175.834 177.584 0.034 0.000 1.235 228 A CA -1.090 50.960 52.037 0.021 0.000 0.876 228 A CB 0.649 19.658 19.000 0.016 0.000 1.133 228 A HN 0.174 nan 8.150 nan 0.000 0.533 229 P HA 0.426 nan 4.420 nan 0.000 0.274 229 P C 0.628 177.965 177.300 0.061 0.000 1.231 229 P CA 0.968 64.090 63.100 0.037 0.000 0.790 229 P CB 0.876 32.591 31.700 0.025 0.000 0.951 230 G N 0.558 109.393 108.800 0.058 0.000 2.526 230 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 230 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 230 G C -0.158 174.791 174.900 0.083 0.000 1.120 230 G CA -0.675 44.467 45.100 0.070 0.000 0.904 230 G HN 0.675 nan 8.290 nan 0.000 0.498 231 R N -0.074 120.438 120.500 0.020 0.000 2.390 231 R HA 0.523 4.863 4.340 -0.000 0.000 0.291 231 R C 0.619 176.647 176.300 -0.453 0.000 1.070 231 R CA -0.937 55.103 56.100 -0.099 0.000 1.014 231 R CB 0.401 30.683 30.300 -0.030 0.000 1.007 231 R HN 0.397 nan 8.270 nan 0.000 0.466 232 L N 4.599 125.172 121.223 -1.082 0.000 2.565 232 L HA 0.125 4.465 4.340 -0.000 0.000 0.275 232 L C -0.884 175.646 176.870 -0.567 0.000 1.137 232 L CA 1.149 55.502 54.840 -0.812 0.000 0.915 232 L CB 0.470 41.985 42.059 -0.908 0.000 1.232 232 L HN 0.648 nan 8.230 nan 0.000 0.473 233 T N 3.824 118.121 114.554 -0.427 0.000 2.950 233 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 233 T C -0.862 173.581 174.700 -0.428 0.000 1.035 233 T CA -0.499 61.338 62.100 -0.439 0.000 1.028 233 T CB 2.062 70.721 68.868 -0.350 0.000 1.109 233 T HN 0.458 nan 8.240 nan 0.000 0.514 234 V N 2.526 122.107 119.914 -0.555 0.000 2.488 234 V HA 0.648 4.768 4.120 -0.000 0.000 0.293 234 V C -1.691 174.183 176.094 -0.367 0.000 1.027 234 V CA -0.731 61.315 62.300 -0.423 0.000 0.862 234 V CB 0.137 31.607 31.823 -0.588 0.000 1.008 234 V HN 0.743 nan 8.190 nan 0.000 0.428 235 F N 3.243 123.088 119.950 -0.174 0.000 2.410 235 F HA 0.706 5.233 4.527 0.000 0.000 0.324 235 F C 0.987 176.736 175.800 -0.084 0.000 1.093 235 F CA -0.264 57.685 58.000 -0.086 0.000 1.028 235 F CB 1.782 40.763 39.000 -0.033 0.000 1.309 235 F HN 0.434 nan 8.300 nan 0.000 0.499 236 T N 0.054 114.739 114.554 0.219 0.000 2.888 236 T HA 0.191 4.541 4.350 -0.000 0.000 0.284 236 T C 0.809 175.591 174.700 0.138 0.000 1.017 236 T CA -0.411 61.776 62.100 0.146 0.000 1.022 236 T CB 1.471 70.442 68.868 0.170 0.000 1.013 236 T HN 0.676 nan 8.240 nan 0.000 0.465 237 E N 2.390 122.648 120.200 0.097 0.000 2.119 237 E HA -0.199 4.151 4.350 -0.000 0.000 0.221 237 E C 1.934 178.570 176.600 0.059 0.000 1.062 237 E CA 2.740 59.176 56.400 0.060 0.000 0.894 237 E CB -0.487 29.247 29.700 0.056 0.000 0.785 237 E HN 0.558 nan 8.360 nan 0.000 0.472 238 S N -0.250 115.495 115.700 0.076 0.000 2.406 238 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 238 S C 1.941 176.599 174.600 0.097 0.000 1.020 238 S CA 0.750 58.994 58.200 0.072 0.000 0.965 238 S CB -0.378 62.864 63.200 0.070 0.000 0.798 238 S HN 0.540 nan 8.310 nan 0.000 0.488 239 A N 1.884 124.789 122.820 0.143 0.000 1.883 239 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 239 A C 2.085 179.804 177.584 0.224 0.000 1.186 239 A CA 1.172 53.335 52.037 0.210 0.000 0.624 239 A CB -0.885 18.284 19.000 0.280 0.000 0.822 239 A HN 0.448 nan 8.150 nan 0.000 0.444 240 L N -0.795 120.520 121.223 0.153 0.000 2.013 240 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 240 L C 2.948 179.811 176.870 -0.012 0.000 1.073 240 L CA 1.667 56.471 54.840 -0.059 0.000 0.753 240 L CB -0.430 41.523 42.059 -0.177 0.000 0.890 240 L HN 0.464 nan 8.230 nan 0.000 0.432 241 A N -1.070 121.759 122.820 0.014 0.000 1.930 241 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 241 A C 2.112 179.723 177.584 0.045 0.000 1.175 241 A CA 1.499 53.547 52.037 0.019 0.000 0.627 241 A CB -0.444 18.566 19.000 0.015 0.000 0.815 241 A HN 0.501 nan 8.150 nan 0.000 0.443 242 E N -0.526 119.714 120.200 0.067 0.000 2.072 242 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 242 E C 1.893 178.540 176.600 0.078 0.000 0.985 242 E CA 1.096 57.538 56.400 0.070 0.000 0.801 242 E CB -0.140 29.609 29.700 0.082 0.000 0.750 242 E HN 0.330 nan 8.360 nan 0.000 0.452 243 V N 1.055 121.036 119.914 0.111 0.000 2.594 243 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 243 V C 2.209 178.343 176.094 0.066 0.000 1.069 243 V CA 1.604 63.973 62.300 0.116 0.000 1.082 243 V CB -0.469 31.480 31.823 0.211 0.000 0.680 243 V HN 0.326 nan 8.190 nan 0.000 0.469 244 A N -0.446 122.419 122.820 0.075 0.000 1.986 244 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 244 A C 1.842 179.443 177.584 0.028 0.000 1.171 244 A CA 1.840 53.913 52.037 0.060 0.000 0.640 244 A CB -0.339 18.694 19.000 0.054 0.000 0.811 244 A HN 0.684 nan 8.150 nan 0.000 0.451 245 E N -0.367 119.849 120.200 0.026 0.000 2.370 245 E HA 0.087 4.436 4.350 -0.000 0.000 0.194 245 E C 0.126 176.733 176.600 0.010 0.000 1.057 245 E CA -0.487 55.922 56.400 0.016 0.000 1.011 245 E CB 0.324 30.035 29.700 0.018 0.000 1.132 245 E HN 0.346 nan 8.360 nan 0.000 0.450 246 R N 0.000 120.503 120.500 0.005 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 246 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535