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 2ihr_1_1 DATA FIRST_RESID 1 DATA SEQUENCE LAQRLEGLGG IFDIPQKETR LKELERRLED PSLWNDPEAA RKVSQEAARL DATA SEQUENCE RRTVDTFRSL ESDLQGLLEL MEELPAEERE ALKPELEEAA KKLDELYHQT DATA SEQUENCE LLNFPHAEKN AILTIQPGAG GTEACDWAEM LLRMYTRFAE RQGFQVEVVD DATA SEQUENCE LTPGPEAGID YAQILVKGEN AYGLLSPEAG VHRLVRPSPF DASGRRHTSF DATA SEQUENCE AGVEVIPEVD EEVEVVLKPE ELRIDVMRAS GPGGQGVNTT DSAVRVVHLP DATA SEQUENCE TGITVTCQTT RSQIKNKELA LKILKARLYE LERKKREEEL KALRGEVRPI DATA SEQUENCE EWGSQIRSYV LDKNYVKDHR TGLMRHDPEN VLDGDLMDLI WAGLEWKAGR DATA SEQUENCE R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.794 176.870 -0.127 0.000 1.165 1 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 1 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 2 A N -0.091 122.626 122.820 -0.172 0.000 2.172 2 A HA -0.138 4.182 4.320 0.000 0.000 0.216 2 A C 1.874 179.389 177.584 -0.115 0.000 1.154 2 A CA 1.168 53.086 52.037 -0.199 0.000 0.701 2 A CB -0.155 18.724 19.000 -0.202 0.000 0.789 2 A HN 0.461 nan 8.150 nan 0.000 0.465 3 Q N -0.716 119.026 119.800 -0.097 0.000 2.187 3 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 3 Q C 1.889 177.854 176.000 -0.059 0.000 0.957 3 Q CA 1.049 56.801 55.803 -0.086 0.000 0.857 3 Q CB -0.112 28.577 28.738 -0.081 0.000 0.929 3 Q HN 0.730 nan 8.270 nan 0.000 0.453 4 R N 1.042 121.516 120.500 -0.042 0.000 2.334 4 R HA 0.014 4.354 4.340 0.000 0.000 0.220 4 R C 1.892 178.203 176.300 0.019 0.000 0.917 4 R CA -0.060 56.036 56.100 -0.008 0.000 1.073 4 R CB 0.106 30.407 30.300 0.001 0.000 1.056 4 R HN 0.112 nan 8.270 nan 0.000 0.506 5 L N 0.110 121.337 121.223 0.007 0.000 2.072 5 L HA -0.001 4.339 4.340 0.000 0.000 0.205 5 L C 1.240 178.150 176.870 0.066 0.000 1.079 5 L CA 1.785 56.667 54.840 0.071 0.000 0.752 5 L CB -0.393 41.702 42.059 0.060 0.000 0.906 5 L HN 0.036 nan 8.230 nan 0.000 0.436 6 E N 0.475 120.692 120.200 0.028 0.000 2.463 6 E HA -0.084 4.266 4.350 0.000 0.000 0.201 6 E C 1.926 178.545 176.600 0.032 0.000 1.045 6 E CA 0.784 57.195 56.400 0.018 0.000 0.872 6 E CB -0.224 29.465 29.700 -0.018 0.000 0.797 6 E HN 0.760 nan 8.360 nan 0.000 0.538 7 G N 1.210 110.036 108.800 0.044 0.000 2.454 7 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 7 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 7 G C 1.216 176.160 174.900 0.073 0.000 1.217 7 G CA 0.024 45.160 45.100 0.061 0.000 0.799 7 G HN 0.219 nan 8.290 nan 0.000 0.538 8 L N 1.695 122.963 121.223 0.076 0.000 2.741 8 L HA 0.505 4.845 4.340 0.000 0.000 0.237 8 L C 1.887 178.804 176.870 0.079 0.000 1.178 8 L CA 0.301 55.187 54.840 0.076 0.000 0.973 8 L CB 0.334 42.438 42.059 0.075 0.000 1.255 8 L HN 0.117 nan 8.230 nan 0.000 0.498 9 G N -0.937 107.909 108.800 0.077 0.000 3.284 9 G HA2 0.291 4.251 3.960 0.000 0.000 0.236 9 G HA3 0.291 4.251 3.960 0.000 0.000 0.236 9 G C 0.821 175.754 174.900 0.055 0.000 1.158 9 G CA 0.061 45.203 45.100 0.071 0.000 0.774 9 G HN 0.575 nan 8.290 nan 0.000 0.545 10 G N 1.494 110.331 108.800 0.062 0.000 2.344 10 G HA2 -0.132 3.828 3.960 0.000 0.000 0.204 10 G HA3 -0.132 3.828 3.960 0.000 0.000 0.204 10 G C 0.624 175.548 174.900 0.041 0.000 0.347 10 G CA 0.379 45.518 45.100 0.066 0.000 1.000 10 G HN 0.967 nan 8.290 nan 0.000 0.408 11 I N 0.026 120.604 120.570 0.013 0.000 4.009 11 I HA 0.496 4.666 4.170 0.000 0.000 0.331 11 I C 0.594 176.593 176.117 -0.196 0.000 1.462 11 I CA -0.854 60.389 61.300 -0.095 0.000 1.117 11 I CB -0.735 37.163 38.000 -0.170 0.000 1.091 11 I HN 0.261 nan 8.210 nan 0.000 0.410 12 F N 1.131 121.100 119.950 0.031 0.000 2.740 12 F HA 0.285 4.812 4.527 0.000 0.000 0.304 12 F C 1.960 177.773 175.800 0.022 0.000 1.098 12 F CA 0.302 58.318 58.000 0.026 0.000 1.258 12 F CB 0.321 39.334 39.000 0.022 0.000 1.061 12 F HN 0.075 nan 8.300 nan 0.000 0.598 13 D N 0.047 120.562 120.400 0.192 0.000 2.324 13 D HA -0.013 4.627 4.640 0.000 0.000 0.212 13 D C 2.077 178.423 176.300 0.077 0.000 0.984 13 D CA 0.805 54.875 54.000 0.118 0.000 0.885 13 D CB 0.395 41.250 40.800 0.093 0.000 0.996 13 D HN 0.034 nan 8.370 nan 0.000 0.505 14 I N 2.404 123.011 120.570 0.062 0.000 2.546 14 I HA -0.074 4.096 4.170 0.000 0.000 0.255 14 I C -0.892 175.241 176.117 0.026 0.000 1.163 14 I CA 0.678 62.000 61.300 0.036 0.000 1.457 14 I CB -2.019 35.996 38.000 0.024 0.000 1.092 14 I HN 0.123 nan 8.210 nan 0.000 0.434 15 P HA -0.070 nan 4.420 nan 0.000 0.245 15 P C 1.058 178.379 177.300 0.035 0.000 1.212 15 P CA 0.972 64.084 63.100 0.020 0.000 0.774 15 P CB 0.315 32.022 31.700 0.011 0.000 0.999 16 Q N -0.462 119.365 119.800 0.045 0.000 2.402 16 Q HA 0.073 4.413 4.340 0.000 0.000 0.231 16 Q C 1.874 177.892 176.000 0.029 0.000 0.888 16 Q CA 0.711 56.539 55.803 0.041 0.000 0.938 16 Q CB -0.147 28.623 28.738 0.053 0.000 1.086 16 Q HN 0.144 nan 8.270 nan 0.000 0.543 17 K N 1.983 122.400 120.400 0.028 0.000 2.418 17 K HA -0.085 4.235 4.320 0.000 0.000 0.195 17 K C 1.502 178.111 176.600 0.015 0.000 1.035 17 K CA 0.996 57.296 56.287 0.021 0.000 1.003 17 K CB 0.310 32.824 32.500 0.023 0.000 0.793 17 K HN 0.186 nan 8.250 nan 0.000 0.494 18 E N -0.666 119.542 120.200 0.014 0.000 2.046 18 E HA -0.115 4.235 4.350 0.000 0.000 0.190 18 E C 1.211 177.815 176.600 0.006 0.000 0.982 18 E CA 1.763 58.168 56.400 0.008 0.000 0.800 18 E CB -1.128 28.575 29.700 0.005 0.000 0.756 18 E HN 0.244 nan 8.360 nan 0.000 0.449 19 T N -2.082 112.477 114.554 0.008 0.000 3.439 19 T HA 0.268 4.618 4.350 0.000 0.000 0.251 19 T C 1.240 175.944 174.700 0.005 0.000 1.108 19 T CA -0.072 62.031 62.100 0.006 0.000 0.982 19 T CB -0.048 68.825 68.868 0.008 0.000 1.024 19 T HN 0.113 nan 8.240 nan 0.000 0.573 20 R N -0.238 120.266 120.500 0.006 0.000 2.194 20 R HA 0.415 4.755 4.340 0.000 0.000 0.194 20 R C 2.002 178.302 176.300 0.001 0.000 0.985 20 R CA 0.010 56.112 56.100 0.004 0.000 1.104 20 R CB -0.163 30.142 30.300 0.008 0.000 1.092 20 R HN 0.286 nan 8.270 nan 0.000 0.555 21 L N 1.121 122.345 121.223 0.002 0.000 2.265 21 L HA -0.111 4.229 4.340 0.000 0.000 0.215 21 L C 2.204 179.072 176.870 -0.003 0.000 1.117 21 L CA 1.325 56.165 54.840 -0.000 0.000 0.782 21 L CB -0.276 41.784 42.059 0.002 0.000 0.914 21 L HN 0.128 nan 8.230 nan 0.000 0.441 22 K N -0.475 119.923 120.400 -0.003 0.000 2.098 22 K HA -0.102 4.218 4.320 0.000 0.000 0.203 22 K C 2.160 178.755 176.600 -0.008 0.000 1.051 22 K CA 0.405 56.689 56.287 -0.005 0.000 0.957 22 K CB 0.098 32.596 32.500 -0.004 0.000 0.738 22 K HN 0.103 nan 8.250 nan 0.000 0.447 23 E N 1.412 121.607 120.200 -0.007 0.000 2.077 23 E HA -0.170 4.180 4.350 0.000 0.000 0.193 23 E C 1.928 178.519 176.600 -0.015 0.000 0.989 23 E CA 0.934 57.328 56.400 -0.010 0.000 0.800 23 E CB -0.037 29.659 29.700 -0.007 0.000 0.746 23 E HN 0.237 nan 8.360 nan 0.000 0.452 24 L N 0.883 122.096 121.223 -0.016 0.000 2.201 24 L HA -0.113 4.228 4.340 0.000 0.000 0.212 24 L C 1.894 178.745 176.870 -0.032 0.000 1.105 24 L CA 0.987 55.813 54.840 -0.023 0.000 0.775 24 L CB 0.056 42.103 42.059 -0.020 0.000 0.913 24 L HN 0.011 nan 8.230 nan 0.000 0.440 25 E N -0.589 119.595 120.200 -0.025 0.000 2.479 25 E HA -0.028 4.322 4.350 0.000 0.000 0.193 25 E C 1.842 178.426 176.600 -0.027 0.000 1.049 25 E CA 0.129 56.512 56.400 -0.028 0.000 0.870 25 E CB 0.357 30.047 29.700 -0.018 0.000 0.944 25 E HN 0.523 nan 8.360 nan 0.000 0.492 26 R N 0.483 120.968 120.500 -0.024 0.000 2.090 26 R HA 0.107 4.447 4.340 0.000 0.000 0.219 26 R C 1.477 177.761 176.300 -0.027 0.000 1.100 26 R CA -0.043 56.044 56.100 -0.021 0.000 0.991 26 R CB 0.160 30.451 30.300 -0.016 0.000 0.893 26 R HN -0.082 nan 8.270 nan 0.000 0.443 27 R N 1.399 121.879 120.500 -0.032 0.000 2.679 27 R HA -0.049 4.291 4.340 0.000 0.000 0.268 27 R C 0.636 176.907 176.300 -0.049 0.000 1.044 27 R CA -0.152 55.926 56.100 -0.037 0.000 1.105 27 R CB 0.518 30.794 30.300 -0.040 0.000 0.989 27 R HN -0.003 nan 8.270 nan 0.000 0.447 28 L N 2.578 123.773 121.223 -0.047 0.000 2.313 28 L HA -0.003 4.337 4.340 0.000 0.000 0.214 28 L C 1.204 178.025 176.870 -0.082 0.000 1.119 28 L CA 1.417 56.224 54.840 -0.055 0.000 0.809 28 L CB -0.277 41.759 42.059 -0.039 0.000 0.933 28 L HN 0.642 nan 8.230 nan 0.000 0.449 29 E N -0.266 119.885 120.200 -0.081 0.000 2.304 29 E HA -0.062 4.288 4.350 0.000 0.000 0.212 29 E C 0.581 177.100 176.600 -0.135 0.000 1.185 29 E CA 0.120 56.457 56.400 -0.104 0.000 1.326 29 E CB 0.201 29.857 29.700 -0.074 0.000 1.283 29 E HN 0.481 nan 8.360 nan 0.000 0.440 30 D N 1.080 121.388 120.400 -0.154 0.000 2.202 30 D HA -0.046 4.594 4.640 0.000 0.000 0.214 30 D C -0.930 175.200 176.300 -0.283 0.000 0.967 30 D CA 0.101 54.001 54.000 -0.167 0.000 0.871 30 D CB -0.139 40.588 40.800 -0.122 0.000 1.020 30 D HN 0.067 nan 8.370 nan 0.000 0.474 31 P HA 0.072 nan 4.420 nan 0.000 0.263 31 P C 0.366 176.955 177.300 -1.184 0.000 1.386 31 P CA 0.400 62.983 63.100 -0.861 0.000 0.797 31 P CB 0.394 31.506 31.700 -0.980 0.000 1.381 32 S N 0.001 115.339 115.700 -0.604 0.000 2.387 32 S HA -0.009 4.461 4.470 0.000 0.000 0.226 32 S C 0.979 175.374 174.600 -0.342 0.000 1.026 32 S CA 0.839 58.793 58.200 -0.409 0.000 0.972 32 S CB -0.206 62.876 63.200 -0.196 0.000 0.814 32 S HN 0.163 nan 8.310 nan 0.000 0.477 33 L N 1.226 122.283 121.223 -0.277 0.000 2.843 33 L HA 0.378 4.718 4.340 0.000 0.000 0.234 33 L C 0.033 176.880 176.870 -0.039 0.000 1.264 33 L CA -0.485 54.306 54.840 -0.083 0.000 1.052 33 L CB -0.658 41.379 42.059 -0.036 0.000 1.372 33 L HN 0.266 nan 8.230 nan 0.000 0.466 34 W N -0.375 120.928 121.300 0.005 0.000 2.198 34 W HA -0.351 4.309 4.660 0.000 0.000 0.320 34 W C 1.835 178.357 176.519 0.005 0.000 1.315 34 W CA 1.428 58.776 57.345 0.004 0.000 1.355 34 W CB -0.677 28.785 29.460 0.004 0.000 1.109 34 W HN 0.476 nan 8.180 nan 0.000 0.514 35 N N -0.424 118.405 118.700 0.215 0.000 2.550 35 N HA -0.133 4.607 4.740 0.000 0.000 0.186 35 N C 1.098 176.656 175.510 0.079 0.000 1.110 35 N CA 1.407 54.535 53.050 0.130 0.000 0.912 35 N CB -0.330 38.219 38.487 0.104 0.000 0.968 35 N HN 0.392 nan 8.380 nan 0.000 0.448 36 D N 0.295 120.727 120.400 0.054 0.000 2.394 36 D HA 0.075 4.716 4.640 0.000 0.000 0.226 36 D C -1.022 175.286 176.300 0.014 0.000 0.990 36 D CA -0.147 53.867 54.000 0.023 0.000 0.902 36 D CB -0.140 40.660 40.800 0.001 0.000 1.038 36 D HN 0.090 nan 8.370 nan 0.000 0.499 37 P HA -0.038 nan 4.420 nan 0.000 0.223 37 P C 0.995 178.313 177.300 0.030 0.000 1.151 37 P CA 0.902 64.000 63.100 -0.003 0.000 0.787 37 P CB 0.133 31.807 31.700 -0.044 0.000 0.788 38 E N -0.493 119.743 120.200 0.059 0.000 2.285 38 E HA 0.039 4.389 4.350 0.000 0.000 0.194 38 E C 1.269 177.891 176.600 0.037 0.000 0.997 38 E CA 0.676 57.113 56.400 0.061 0.000 0.845 38 E CB -0.353 29.396 29.700 0.082 0.000 0.782 38 E HN 0.181 nan 8.360 nan 0.000 0.491 39 A N 0.390 123.228 122.820 0.030 0.000 2.713 39 A HA 0.573 4.893 4.320 0.000 0.000 0.296 39 A C 1.367 178.959 177.584 0.012 0.000 1.255 39 A CA 0.408 52.457 52.037 0.019 0.000 0.955 39 A CB 0.194 19.205 19.000 0.018 0.000 1.149 39 A HN 0.133 nan 8.150 nan 0.000 0.538 40 A N -0.596 122.231 122.820 0.011 0.000 2.259 40 A HA 0.244 4.564 4.320 0.000 0.000 0.213 40 A C 1.896 179.483 177.584 0.005 0.000 1.209 40 A CA 0.611 52.651 52.037 0.005 0.000 0.910 40 A CB -0.055 18.944 19.000 -0.000 0.000 0.946 40 A HN 0.409 nan 8.150 nan 0.000 0.497 41 R N 0.216 120.721 120.500 0.008 0.000 2.156 41 R HA 0.100 4.440 4.340 0.000 0.000 0.207 41 R C 2.001 178.305 176.300 0.006 0.000 1.040 41 R CA 1.164 57.268 56.100 0.007 0.000 1.013 41 R CB -0.123 30.183 30.300 0.011 0.000 0.931 41 R HN 0.385 nan 8.270 nan 0.000 0.465 42 K N 0.841 121.245 120.400 0.007 0.000 2.097 42 K HA -0.058 4.262 4.320 0.000 0.000 0.205 42 K C 1.706 178.308 176.600 0.002 0.000 1.050 42 K CA 1.525 57.815 56.287 0.004 0.000 0.938 42 K CB 0.145 32.647 32.500 0.004 0.000 0.718 42 K HN 0.203 nan 8.250 nan 0.000 0.442 43 V N -1.694 118.222 119.914 0.003 0.000 3.306 43 V HA 0.028 4.148 4.120 0.000 0.000 0.264 43 V C 1.741 177.838 176.094 0.004 0.000 1.149 43 V CA 1.446 63.748 62.300 0.004 0.000 1.143 43 V CB 0.125 31.952 31.823 0.005 0.000 0.767 43 V HN 0.210 nan 8.190 nan 0.000 0.476 44 S N -0.621 115.081 115.700 0.003 0.000 2.603 44 S HA -0.007 4.463 4.470 0.000 0.000 0.220 44 S C 1.810 176.410 174.600 0.001 0.000 0.967 44 S CA 0.667 58.868 58.200 0.002 0.000 0.920 44 S CB -0.397 62.804 63.200 0.001 0.000 0.773 44 S HN 0.725 nan 8.310 nan 0.000 0.529 45 Q N 0.362 120.163 119.800 0.001 0.000 2.230 45 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 45 Q C 1.671 177.671 176.000 -0.000 0.000 0.963 45 Q CA 0.935 56.738 55.803 -0.000 0.000 0.866 45 Q CB -0.008 28.730 28.738 0.001 0.000 0.931 45 Q HN 0.632 nan 8.270 nan 0.000 0.452 46 E N -0.719 119.482 120.200 0.002 0.000 2.427 46 E HA -0.059 4.291 4.350 0.000 0.000 0.196 46 E C 1.496 178.096 176.600 0.001 0.000 1.028 46 E CA 0.517 56.920 56.400 0.004 0.000 0.864 46 E CB 0.193 29.898 29.700 0.008 0.000 0.813 46 E HN 0.346 nan 8.360 nan 0.000 0.514 47 A N 0.605 123.425 122.820 -0.000 0.000 1.898 47 A HA 0.065 4.385 4.320 0.000 0.000 0.214 47 A C 2.225 179.804 177.584 -0.008 0.000 1.183 47 A CA 1.292 53.328 52.037 -0.002 0.000 0.622 47 A CB -0.274 18.726 19.000 -0.001 0.000 0.824 47 A HN 0.314 nan 8.150 nan 0.000 0.444 48 A N -0.807 122.008 122.820 -0.009 0.000 2.030 48 A HA 0.078 4.398 4.320 0.000 0.000 0.215 48 A C 2.155 179.728 177.584 -0.018 0.000 1.164 48 A CA 0.997 53.025 52.037 -0.014 0.000 0.697 48 A CB -0.375 18.618 19.000 -0.012 0.000 0.827 48 A HN 0.470 nan 8.150 nan 0.000 0.457 49 R N -0.188 120.304 120.500 -0.013 0.000 2.115 49 R HA -0.007 4.333 4.340 0.000 0.000 0.230 49 R C 1.857 178.146 176.300 -0.018 0.000 1.111 49 R CA 1.184 57.276 56.100 -0.013 0.000 0.976 49 R CB -0.329 29.969 30.300 -0.003 0.000 0.870 49 R HN 0.526 nan 8.270 nan 0.000 0.445 50 L N 0.805 122.017 121.223 -0.018 0.000 2.046 50 L HA -0.182 4.158 4.340 0.000 0.000 0.208 50 L C 2.830 179.672 176.870 -0.047 0.000 1.077 50 L CA 1.425 56.251 54.840 -0.025 0.000 0.747 50 L CB -0.319 41.726 42.059 -0.025 0.000 0.896 50 L HN 0.263 nan 8.230 nan 0.000 0.432 51 R N 0.186 120.654 120.500 -0.054 0.000 2.120 51 R HA -0.169 4.171 4.340 0.000 0.000 0.234 51 R C 2.086 178.326 176.300 -0.100 0.000 1.123 51 R CA 1.171 57.222 56.100 -0.082 0.000 0.975 51 R CB -0.074 30.187 30.300 -0.064 0.000 0.866 51 R HN 0.332 nan 8.270 nan 0.000 0.446 52 R N -0.788 119.671 120.500 -0.068 0.000 2.316 52 R HA 0.009 4.349 4.340 0.000 0.000 0.202 52 R C 1.479 177.741 176.300 -0.064 0.000 1.029 52 R CA 1.136 57.199 56.100 -0.063 0.000 1.018 52 R CB 0.166 30.445 30.300 -0.036 0.000 0.888 52 R HN 0.177 nan 8.270 nan 0.000 0.471 53 T N -0.507 114.011 114.554 -0.061 0.000 3.021 53 T HA 0.036 4.386 4.350 0.000 0.000 0.245 53 T C 1.795 176.454 174.700 -0.069 0.000 1.028 53 T CA 0.509 62.598 62.100 -0.018 0.000 1.139 53 T CB 0.284 69.167 68.868 0.026 0.000 0.884 53 T HN -0.053 nan 8.240 nan 0.000 0.457 54 V N 1.990 121.765 119.914 -0.232 0.000 2.488 54 V HA -0.078 4.042 4.120 0.000 0.000 0.246 54 V C 2.359 177.887 176.094 -0.943 0.000 1.046 54 V CA 1.384 63.199 62.300 -0.809 0.000 1.053 54 V CB -0.359 31.174 31.823 -0.485 0.000 0.679 54 V HN 0.481 nan 8.190 nan 0.000 0.458 55 D N -0.270 119.866 120.400 -0.440 0.000 2.218 55 D HA -0.171 4.469 4.640 0.000 0.000 0.204 55 D C 2.181 178.337 176.300 -0.239 0.000 0.976 55 D CA 1.754 55.572 54.000 -0.304 0.000 0.853 55 D CB 0.272 40.968 40.800 -0.173 0.000 0.939 55 D HN 0.454 nan 8.370 nan 0.000 0.481 56 T N -0.912 113.525 114.554 -0.196 0.000 3.051 56 T HA -0.056 4.294 4.350 0.000 0.000 0.255 56 T C 1.582 176.277 174.700 -0.008 0.000 1.085 56 T CA 0.370 62.422 62.100 -0.081 0.000 1.109 56 T CB -0.262 68.588 68.868 -0.031 0.000 0.921 56 T HN 0.179 nan 8.240 nan 0.000 0.488 57 F N 0.559 120.490 119.950 -0.030 0.000 2.615 57 F HA 0.487 5.014 4.527 0.000 0.000 0.297 57 F C 2.017 177.801 175.800 -0.027 0.000 1.124 57 F CA -0.143 57.838 58.000 -0.032 0.000 1.451 57 F CB -0.566 38.412 39.000 -0.036 0.000 1.103 57 F HN -0.016 nan 8.300 nan 0.000 0.569 58 R N 0.089 120.539 120.500 -0.084 0.000 2.100 58 R HA -0.034 4.306 4.340 0.000 0.000 0.220 58 R C 2.278 178.588 176.300 0.017 0.000 1.091 58 R CA 1.080 57.181 56.100 0.001 0.000 0.986 58 R CB -0.466 29.712 30.300 -0.202 0.000 0.888 58 R HN 0.379 nan 8.270 nan 0.000 0.444 59 S N 0.524 116.207 115.700 -0.029 0.000 2.406 59 S HA 0.011 4.481 4.470 0.000 0.000 0.228 59 S C 1.956 176.566 174.600 0.016 0.000 1.020 59 S CA 0.533 58.724 58.200 -0.014 0.000 0.965 59 S CB 0.023 63.202 63.200 -0.035 0.000 0.798 59 S HN 0.253 nan 8.310 nan 0.000 0.488 60 L N 0.771 122.019 121.223 0.042 0.000 2.023 60 L HA 0.017 4.357 4.340 0.000 0.000 0.205 60 L C 2.355 179.258 176.870 0.054 0.000 1.073 60 L CA 1.383 56.252 54.840 0.049 0.000 0.745 60 L CB -0.328 41.775 42.059 0.074 0.000 0.900 60 L HN 0.263 nan 8.230 nan 0.000 0.435 61 E N -0.847 119.410 120.200 0.094 0.000 2.515 61 E HA -0.144 4.206 4.350 0.000 0.000 0.201 61 E C 2.077 178.705 176.600 0.048 0.000 1.071 61 E CA 0.313 56.757 56.400 0.074 0.000 0.880 61 E CB 0.165 29.933 29.700 0.114 0.000 0.828 61 E HN 0.249 nan 8.360 nan 0.000 0.540 62 S N 0.242 115.965 115.700 0.039 0.000 2.355 62 S HA -0.185 4.285 4.470 0.000 0.000 0.222 62 S C 1.520 176.129 174.600 0.015 0.000 1.031 62 S CA 1.334 59.548 58.200 0.022 0.000 0.993 62 S CB -0.171 63.037 63.200 0.013 0.000 0.859 62 S HN 0.361 nan 8.310 nan 0.000 0.453 63 D N 1.030 121.438 120.400 0.014 0.000 2.221 63 D HA -0.111 4.529 4.640 0.000 0.000 0.204 63 D C 1.701 178.004 176.300 0.006 0.000 0.982 63 D CA 0.498 54.502 54.000 0.007 0.000 0.857 63 D CB -0.211 40.591 40.800 0.004 0.000 0.934 63 D HN 0.282 nan 8.370 nan 0.000 0.475 64 L N -0.248 120.981 121.223 0.010 0.000 2.551 64 L HA -0.047 4.293 4.340 0.000 0.000 0.230 64 L C 0.219 177.091 176.870 0.003 0.000 1.163 64 L CA 1.521 56.364 54.840 0.004 0.000 0.826 64 L CB -0.167 41.896 42.059 0.008 0.000 0.943 64 L HN 0.079 nan 8.230 nan 0.000 0.452 65 Q N -2.132 117.671 119.800 0.005 0.000 2.169 65 Q HA 0.189 4.530 4.340 0.000 0.000 0.217 65 Q C 0.861 176.864 176.000 0.004 0.000 0.712 65 Q CA 0.445 56.250 55.803 0.004 0.000 1.001 65 Q CB -0.227 28.514 28.738 0.005 0.000 1.361 65 Q HN 0.320 nan 8.270 nan 0.000 0.358 66 G N -0.168 108.635 108.800 0.004 0.000 2.559 66 G HA2 0.014 3.975 3.960 0.000 0.000 0.209 66 G HA3 0.014 3.975 3.960 0.000 0.000 0.209 66 G C 0.967 175.868 174.900 0.001 0.000 1.151 66 G CA -0.024 45.078 45.100 0.003 0.000 0.824 66 G HN 0.291 nan 8.290 nan 0.000 0.543 67 L N 1.756 122.979 121.223 0.001 0.000 2.675 67 L HA 0.135 4.475 4.340 0.000 0.000 0.238 67 L C 2.272 179.142 176.870 -0.000 0.000 1.155 67 L CA -0.219 54.620 54.840 -0.000 0.000 0.881 67 L CB -0.205 41.854 42.059 -0.001 0.000 1.008 67 L HN 0.177 nan 8.230 nan 0.000 0.443 68 L N 0.156 121.379 121.223 0.000 0.000 2.201 68 L HA -0.149 4.191 4.340 0.000 0.000 0.212 68 L C 1.962 178.832 176.870 0.000 0.000 1.105 68 L CA 1.801 56.641 54.840 0.000 0.000 0.775 68 L CB -0.176 41.883 42.059 0.001 0.000 0.913 68 L HN 0.312 nan 8.230 nan 0.000 0.440 69 E N -0.381 119.820 120.200 0.000 0.000 2.033 69 E HA -0.148 4.202 4.350 0.000 0.000 0.189 69 E C 2.162 178.762 176.600 -0.000 0.000 0.979 69 E CA 0.693 57.093 56.400 0.000 0.000 0.802 69 E CB -0.024 29.676 29.700 0.000 0.000 0.763 69 E HN 0.223 nan 8.360 nan 0.000 0.449 70 L N 0.423 121.646 121.223 -0.000 0.000 2.141 70 L HA -0.029 4.311 4.340 0.000 0.000 0.209 70 L C 1.835 178.705 176.870 -0.001 0.000 1.094 70 L CA 1.386 56.226 54.840 -0.000 0.000 0.763 70 L CB -0.532 41.527 42.059 -0.001 0.000 0.908 70 L HN 0.326 nan 8.230 nan 0.000 0.437 71 M N -1.425 118.175 119.600 -0.001 0.000 2.659 71 M HA -0.050 4.430 4.480 0.000 0.000 0.243 71 M C 1.493 177.792 176.300 -0.001 0.000 1.111 71 M CA 0.741 56.040 55.300 -0.001 0.000 1.070 71 M CB -0.404 32.196 32.600 -0.001 0.000 1.525 71 M HN 0.282 nan 8.290 nan 0.000 0.517 72 E N 0.667 120.867 120.200 -0.001 0.000 2.465 72 E HA 0.020 4.370 4.350 0.000 0.000 0.209 72 E C -0.362 176.237 176.600 -0.000 0.000 0.951 72 E CA 0.121 56.521 56.400 -0.000 0.000 0.997 72 E CB 0.919 30.618 29.700 -0.000 0.000 1.025 72 E HN 0.552 nan 8.360 nan 0.000 0.500 73 E N -1.297 118.903 120.200 -0.000 0.000 2.392 73 E HA 0.222 4.572 4.350 0.000 0.000 0.279 73 E C -0.428 176.171 176.600 -0.000 0.000 0.964 73 E CA -0.543 55.857 56.400 -0.000 0.000 0.777 73 E CB 1.082 30.782 29.700 -0.000 0.000 1.249 73 E HN -0.099 nan 8.360 nan 0.000 0.449 74 L N 0.365 121.588 121.223 -0.000 0.000 2.445 74 L HA 0.417 4.757 4.340 0.000 0.000 0.207 74 L C -1.882 174.987 176.870 -0.000 0.000 1.053 74 L CA 0.025 54.864 54.840 -0.000 0.000 0.841 74 L CB -0.480 41.578 42.059 -0.000 0.000 1.074 74 L HN 0.556 nan 8.230 nan 0.000 0.479 75 P HA 0.378 nan 4.420 nan 0.000 0.272 75 P C -1.434 175.865 177.300 -0.000 0.000 1.230 75 P CA 0.092 63.192 63.100 -0.000 0.000 0.788 75 P CB 0.930 32.630 31.700 -0.000 0.000 0.949 76 A N 1.347 124.167 122.820 -0.000 0.000 2.562 76 A HA 0.182 4.502 4.320 0.000 0.000 0.297 76 A C 0.659 178.242 177.584 -0.001 0.000 1.100 76 A CA -0.340 51.697 52.037 -0.001 0.000 0.914 76 A CB 0.409 19.409 19.000 -0.001 0.000 1.490 76 A HN 0.418 nan 8.150 nan 0.000 0.391 77 E N 1.017 121.217 120.200 -0.001 0.000 2.076 77 E HA -0.124 4.226 4.350 0.000 0.000 0.190 77 E C 1.315 177.914 176.600 -0.001 0.000 0.979 77 E CA 1.251 57.650 56.400 -0.001 0.000 0.807 77 E CB 0.304 30.003 29.700 -0.001 0.000 0.761 77 E HN 0.716 nan 8.360 nan 0.000 0.454 78 E N 0.393 120.592 120.200 -0.001 0.000 2.122 78 E HA -0.050 4.300 4.350 0.000 0.000 0.190 78 E C 1.905 178.503 176.600 -0.002 0.000 0.977 78 E CA 0.336 56.735 56.400 -0.002 0.000 0.820 78 E CB 0.154 29.852 29.700 -0.002 0.000 0.770 78 E HN 0.102 nan 8.360 nan 0.000 0.462 79 R N 0.760 121.259 120.500 -0.001 0.000 2.115 79 R HA -0.011 4.329 4.340 0.000 0.000 0.226 79 R C 1.512 177.811 176.300 -0.002 0.000 1.100 79 R CA 0.563 56.662 56.100 -0.001 0.000 0.980 79 R CB -0.297 30.002 30.300 -0.001 0.000 0.875 79 R HN 0.106 nan 8.270 nan 0.000 0.445 80 E N 0.555 120.754 120.200 -0.001 0.000 2.476 80 E HA 0.130 4.480 4.350 0.000 0.000 0.191 80 E C 1.017 177.616 176.600 -0.002 0.000 1.064 80 E CA 0.247 56.646 56.400 -0.001 0.000 0.866 80 E CB 0.478 30.178 29.700 -0.001 0.000 0.952 80 E HN 0.262 nan 8.360 nan 0.000 0.492 81 A N -0.202 122.617 122.820 -0.002 0.000 2.252 81 A HA 0.194 4.514 4.320 0.000 0.000 0.213 81 A C 1.876 179.457 177.584 -0.004 0.000 1.188 81 A CA 0.042 52.077 52.037 -0.003 0.000 0.863 81 A CB 0.187 19.185 19.000 -0.003 0.000 0.893 81 A HN 0.164 nan 8.150 nan 0.000 0.495 82 L N -1.535 119.686 121.223 -0.004 0.000 2.537 82 L HA 0.183 4.523 4.340 0.000 0.000 0.224 82 L C 2.212 179.080 176.870 -0.004 0.000 1.065 82 L CA 0.533 55.371 54.840 -0.004 0.000 0.860 82 L CB 0.046 42.103 42.059 -0.004 0.000 1.086 82 L HN 0.325 nan 8.230 nan 0.000 0.482 83 K N 1.121 121.520 120.400 -0.003 0.000 2.155 83 K HA -0.049 4.272 4.320 0.000 0.000 0.203 83 K C -0.877 175.721 176.600 -0.002 0.000 1.052 83 K CA 0.763 57.048 56.287 -0.002 0.000 0.948 83 K CB -0.280 32.219 32.500 -0.002 0.000 0.728 83 K HN 0.158 nan 8.250 nan 0.000 0.448 84 P HA -0.032 nan 4.420 nan 0.000 0.245 84 P C -0.186 177.112 177.300 -0.003 0.000 1.212 84 P CA 0.889 63.987 63.100 -0.002 0.000 0.774 84 P CB 0.254 31.953 31.700 -0.002 0.000 0.999 85 E N -0.966 119.231 120.200 -0.005 0.000 2.476 85 E HA 0.068 4.418 4.350 0.000 0.000 0.199 85 E C 1.502 178.098 176.600 -0.007 0.000 1.021 85 E CA -0.090 56.306 56.400 -0.007 0.000 0.907 85 E CB 0.008 29.702 29.700 -0.009 0.000 0.974 85 E HN 0.099 nan 8.360 nan 0.000 0.489 86 L N 0.924 122.144 121.223 -0.005 0.000 2.354 86 L HA 0.035 4.375 4.340 0.000 0.000 0.212 86 L C 1.652 178.519 176.870 -0.005 0.000 1.091 86 L CA 1.264 56.102 54.840 -0.004 0.000 0.828 86 L CB 0.384 42.441 42.059 -0.003 0.000 0.973 86 L HN -0.124 nan 8.230 nan 0.000 0.461 87 E N -0.095 120.103 120.200 -0.004 0.000 2.299 87 E HA -0.053 4.297 4.350 0.000 0.000 0.193 87 E C 1.629 178.228 176.600 -0.002 0.000 0.998 87 E CA 0.426 56.824 56.400 -0.003 0.000 0.851 87 E CB -0.043 29.657 29.700 -0.000 0.000 0.795 87 E HN 0.567 nan 8.360 nan 0.000 0.492 88 E N 0.382 120.580 120.200 -0.003 0.000 2.435 88 E HA 0.060 4.411 4.350 0.000 0.000 0.195 88 E C 1.492 178.088 176.600 -0.006 0.000 1.029 88 E CA 0.556 56.954 56.400 -0.003 0.000 0.865 88 E CB 0.321 30.019 29.700 -0.004 0.000 0.833 88 E HN 0.180 nan 8.360 nan 0.000 0.510 89 A N 1.183 123.999 122.820 -0.007 0.000 1.938 89 A HA 0.367 4.687 4.320 0.000 0.000 0.207 89 A C 2.354 179.929 177.584 -0.014 0.000 1.292 89 A CA 0.814 52.846 52.037 -0.009 0.000 0.700 89 A CB -0.431 18.565 19.000 -0.006 0.000 0.947 89 A HN 0.196 nan 8.150 nan 0.000 0.476 90 A N 0.696 123.507 122.820 -0.014 0.000 1.917 90 A HA -0.210 4.110 4.320 0.000 0.000 0.219 90 A C 1.954 179.520 177.584 -0.030 0.000 1.182 90 A CA 2.043 54.067 52.037 -0.022 0.000 0.633 90 A CB -0.506 18.484 19.000 -0.017 0.000 0.819 90 A HN 0.522 nan 8.150 nan 0.000 0.448 91 K N -1.232 119.157 120.400 -0.018 0.000 2.426 91 K HA 0.064 4.384 4.320 0.000 0.000 0.193 91 K C 1.606 178.197 176.600 -0.016 0.000 1.028 91 K CA 0.869 57.148 56.287 -0.015 0.000 1.047 91 K CB 0.142 32.643 32.500 0.002 0.000 0.821 91 K HN 0.281 nan 8.250 nan 0.000 0.513 92 K N 0.595 120.985 120.400 -0.017 0.000 2.323 92 K HA 0.082 4.402 4.320 0.000 0.000 0.197 92 K C 1.579 178.165 176.600 -0.023 0.000 1.043 92 K CA 0.112 56.391 56.287 -0.012 0.000 0.997 92 K CB 0.234 32.728 32.500 -0.008 0.000 0.807 92 K HN -0.026 nan 8.250 nan 0.000 0.497 93 L N 0.668 121.867 121.223 -0.039 0.000 1.993 93 L HA -0.070 4.270 4.340 0.000 0.000 0.206 93 L C 1.503 178.312 176.870 -0.102 0.000 1.074 93 L CA 1.861 56.667 54.840 -0.057 0.000 0.746 93 L CB -0.535 41.482 42.059 -0.070 0.000 0.896 93 L HN 0.127 nan 8.230 nan 0.000 0.435 94 D N -0.396 119.910 120.400 -0.156 0.000 2.137 94 D HA -0.223 4.417 4.640 0.000 0.000 0.189 94 D C 2.059 178.194 176.300 -0.276 0.000 0.998 94 D CA 1.395 55.201 54.000 -0.322 0.000 0.839 94 D CB -0.078 40.566 40.800 -0.260 0.000 0.962 94 D HN 0.278 nan 8.370 nan 0.000 0.446 95 E N 0.253 120.389 120.200 -0.106 0.000 2.072 95 E HA -0.233 4.117 4.350 0.000 0.000 0.218 95 E C 2.194 178.787 176.600 -0.011 0.000 1.051 95 E CA 0.631 57.020 56.400 -0.018 0.000 0.880 95 E CB -1.082 28.625 29.700 0.010 0.000 0.783 95 E HN 0.260 nan 8.360 nan 0.000 0.473 96 L N 0.431 121.651 121.223 -0.005 0.000 1.987 96 L HA -0.294 4.046 4.340 0.000 0.000 0.230 96 L C 2.415 179.315 176.870 0.050 0.000 1.089 96 L CA 2.324 57.179 54.840 0.026 0.000 0.802 96 L CB -1.349 40.730 42.059 0.032 0.000 0.905 96 L HN 0.241 nan 8.230 nan 0.000 0.441 97 Y N 0.300 120.523 120.300 -0.128 0.000 2.040 97 Y HA -0.339 4.211 4.550 0.000 0.000 0.275 97 Y C 2.763 178.617 175.900 -0.077 0.000 1.171 97 Y CA 2.482 60.502 58.100 -0.134 0.000 1.123 97 Y CB -0.893 37.413 38.460 -0.258 0.000 0.963 97 Y HN 0.540 nan 8.280 nan 0.000 0.493 98 H N -1.672 117.233 119.070 -0.274 0.000 2.457 98 H HA -0.147 4.409 4.556 0.000 0.000 0.294 98 H C 1.993 177.258 175.328 -0.104 0.000 1.064 98 H CA 0.643 56.401 56.048 -0.485 0.000 1.330 98 H CB 0.287 29.618 29.762 -0.717 0.000 1.395 98 H HN 0.322 nan 8.280 nan 0.000 0.541 99 Q N -0.255 119.581 119.800 0.060 0.000 2.172 99 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 99 Q C 2.526 178.552 176.000 0.042 0.000 0.964 99 Q CA 1.409 57.252 55.803 0.067 0.000 0.855 99 Q CB -0.351 28.415 28.738 0.047 0.000 0.918 99 Q HN 0.420 nan 8.270 nan 0.000 0.444 100 T N -0.790 113.772 114.554 0.014 0.000 3.014 100 T HA 0.040 4.390 4.350 0.000 0.000 0.263 100 T C 1.789 176.508 174.700 0.030 0.000 1.078 100 T CA 0.226 62.337 62.100 0.018 0.000 1.135 100 T CB 0.027 68.912 68.868 0.028 0.000 0.895 100 T HN 0.156 nan 8.240 nan 0.000 0.480 101 L N 0.249 121.470 121.223 -0.003 0.000 2.291 101 L HA 0.234 4.574 4.340 0.000 0.000 0.214 101 L C 2.053 179.111 176.870 0.313 0.000 1.120 101 L CA 0.757 55.663 54.840 0.109 0.000 0.799 101 L CB -0.139 41.976 42.059 0.093 0.000 0.925 101 L HN 0.316 nan 8.230 nan 0.000 0.446 102 L N -0.392 120.956 121.223 0.207 0.000 2.607 102 L HA 0.066 4.406 4.340 0.000 0.000 0.228 102 L C 0.477 177.129 176.870 -0.364 0.000 1.123 102 L CA -0.116 54.741 54.840 0.028 0.000 0.890 102 L CB -0.275 41.826 42.059 0.070 0.000 1.103 102 L HN 0.394 nan 8.230 nan 0.000 0.468 103 N N -0.923 117.695 118.700 -0.137 0.000 2.558 103 N HA 0.226 4.966 4.740 0.000 0.000 0.233 103 N C 0.174 175.649 175.510 -0.058 0.000 1.038 103 N CA -0.499 52.440 53.050 -0.185 0.000 0.934 103 N CB 0.557 39.019 38.487 -0.042 0.000 1.175 103 N HN 0.013 nan 8.380 nan 0.000 0.512 104 F N 0.859 120.846 119.950 0.061 0.000 2.478 104 F HA 0.566 5.093 4.527 0.000 0.000 0.260 104 F C -0.882 174.937 175.800 0.032 0.000 0.974 104 F CA -0.903 57.133 58.000 0.061 0.000 1.075 104 F CB -1.844 37.214 39.000 0.096 0.000 1.165 104 F HN 0.253 nan 8.300 nan 0.000 0.692 105 P HA -0.275 nan 4.420 nan 0.000 0.299 105 P C -0.637 176.669 177.300 0.009 0.000 1.968 105 P CA 1.048 64.170 63.100 0.037 0.000 1.763 105 P CB -0.114 31.739 31.700 0.256 0.000 0.240 106 H N -0.772 118.379 119.070 0.135 0.000 2.471 106 H HA -0.134 4.422 4.556 0.000 0.000 0.300 106 H C 1.800 177.230 175.328 0.170 0.000 1.100 106 H CA 0.765 56.864 56.048 0.085 0.000 1.163 106 H CB -0.859 28.894 29.762 -0.016 0.000 1.321 106 H HN 0.469 nan 8.280 nan 0.000 0.598 107 A N 1.101 123.984 122.820 0.106 0.000 2.009 107 A HA -0.389 3.931 4.320 0.000 0.000 0.222 107 A C 2.266 179.856 177.584 0.010 0.000 1.175 107 A CA 2.168 54.131 52.037 -0.123 0.000 0.651 107 A CB -0.445 17.949 19.000 -1.010 0.000 0.815 107 A HN 0.828 nan 8.150 nan 0.000 0.459 108 E N -0.078 120.116 120.200 -0.010 0.000 2.152 108 E HA -0.046 4.304 4.350 0.000 0.000 0.192 108 E C 0.789 177.404 176.600 0.026 0.000 0.983 108 E CA 0.729 57.128 56.400 -0.001 0.000 0.818 108 E CB -0.223 29.465 29.700 -0.020 0.000 0.758 108 E HN 0.423 nan 8.360 nan 0.000 0.467 109 K N 1.725 122.173 120.400 0.079 0.000 2.336 109 K HA 0.102 4.422 4.320 0.000 0.000 0.262 109 K C -0.054 176.561 176.600 0.026 0.000 0.992 109 K CA 0.022 56.333 56.287 0.039 0.000 0.927 109 K CB 0.398 32.910 32.500 0.020 0.000 0.956 109 K HN 0.131 nan 8.250 nan 0.000 0.495 110 N N -0.112 118.563 118.700 -0.042 0.000 2.326 110 N HA 0.227 4.967 4.740 0.000 0.000 0.239 110 N C -0.898 174.613 175.510 0.001 0.000 1.301 110 N CA -0.351 52.657 53.050 -0.070 0.000 0.909 110 N CB 0.558 38.990 38.487 -0.093 0.000 1.156 110 N HN 0.521 nan 8.380 nan 0.000 0.462 111 A N 0.839 123.664 122.820 0.009 0.000 2.365 111 A HA 0.601 4.921 4.320 0.000 0.000 0.318 111 A C -0.635 176.965 177.584 0.027 0.000 1.091 111 A CA -0.611 51.476 52.037 0.083 0.000 0.763 111 A CB 0.662 19.742 19.000 0.135 0.000 1.248 111 A HN 0.573 nan 8.150 nan 0.000 0.442 112 I N 2.585 123.172 120.570 0.029 0.000 2.359 112 I HA 0.320 4.490 4.170 0.000 0.000 0.284 112 I C -0.645 175.464 176.117 -0.012 0.000 1.018 112 I CA -0.167 61.130 61.300 -0.005 0.000 1.173 112 I CB 1.192 39.182 38.000 -0.016 0.000 1.326 112 I HN 0.596 nan 8.210 nan 0.000 0.462 113 L N 6.739 127.929 121.223 -0.055 0.000 2.307 113 L HA 0.654 4.994 4.340 0.000 0.000 0.284 113 L C -0.607 176.176 176.870 -0.146 0.000 1.023 113 L CA 0.174 54.938 54.840 -0.127 0.000 0.810 113 L CB 1.574 43.504 42.059 -0.214 0.000 1.231 113 L HN 0.485 nan 8.230 nan 0.000 0.423 114 T N 5.631 120.085 114.554 -0.168 0.000 2.861 114 T HA 0.619 4.969 4.350 0.000 0.000 0.287 114 T C -0.572 173.976 174.700 -0.253 0.000 1.003 114 T CA -0.300 61.661 62.100 -0.231 0.000 0.977 114 T CB 1.561 70.319 68.868 -0.182 0.000 0.996 114 T HN 0.387 nan 8.240 nan 0.000 0.448 115 I N 2.434 122.802 120.570 -0.336 0.000 2.498 115 I HA 0.443 4.613 4.170 0.000 0.000 0.290 115 I C -0.339 175.613 176.117 -0.275 0.000 1.032 115 I CA -0.627 60.515 61.300 -0.262 0.000 1.073 115 I CB 2.071 39.933 38.000 -0.229 0.000 1.251 115 I HN 0.424 nan 8.210 nan 0.000 0.426 116 Q N 6.835 126.551 119.800 -0.140 0.000 2.331 116 Q HA 0.462 4.802 4.340 0.000 0.000 0.272 116 Q C -2.556 173.450 176.000 0.009 0.000 1.062 116 Q CA -1.866 53.911 55.803 -0.045 0.000 0.806 116 Q CB 3.040 31.797 28.738 0.033 0.000 1.312 116 Q HN 0.289 nan 8.270 nan 0.000 0.431 117 P HA 0.094 nan 4.420 nan 0.000 0.272 117 P C -0.481 176.896 177.300 0.129 0.000 1.240 117 P CA 0.117 63.271 63.100 0.090 0.000 0.791 117 P CB 0.944 32.703 31.700 0.098 0.000 0.978 118 G N -0.706 108.211 108.800 0.196 0.000 3.286 118 G HA2 0.597 4.557 3.960 0.000 0.000 0.166 118 G HA3 0.597 4.557 3.960 0.000 0.000 0.166 118 G C -0.748 174.276 174.900 0.208 0.000 1.155 118 G CA -0.231 44.989 45.100 0.200 0.000 0.871 118 G HN 0.651 nan 8.290 nan 0.000 0.637 119 A N -1.842 121.123 122.820 0.240 0.000 2.332 119 A HA 0.607 4.927 4.320 0.000 0.000 0.258 119 A C 1.070 178.828 177.584 0.289 0.000 1.087 119 A CA 0.961 53.130 52.037 0.220 0.000 0.802 119 A CB 0.415 19.512 19.000 0.161 0.000 1.042 119 A HN 2.348 nan 8.150 nan 0.000 0.489 120 G N -0.926 108.001 108.800 0.211 0.000 2.367 120 G HA2 0.369 4.329 3.960 0.000 0.000 0.181 120 G HA3 0.369 4.329 3.960 0.000 0.000 0.181 120 G C 1.559 176.568 174.900 0.182 0.000 1.000 120 G CA 0.745 45.970 45.100 0.208 0.000 0.693 120 G HN 2.805 nan 8.290 nan 0.000 0.480 121 G N -0.279 108.606 108.800 0.141 0.000 2.531 121 G HA2 -0.181 3.779 3.960 0.000 0.000 0.274 121 G HA3 -0.181 3.779 3.960 0.000 0.000 0.274 121 G C 1.182 176.128 174.900 0.076 0.000 1.159 121 G CA 1.614 46.774 45.100 0.099 0.000 0.969 121 G HN 1.331 nan 8.290 nan 0.000 0.554 122 T N 1.251 115.819 114.554 0.024 0.000 2.833 122 T HA -0.008 4.342 4.350 0.000 0.000 0.269 122 T C 2.013 176.754 174.700 0.068 0.000 1.054 122 T CA 1.854 63.895 62.100 -0.099 0.000 1.135 122 T CB -0.227 68.391 68.868 -0.417 0.000 0.869 122 T HN 0.479 nan 8.240 nan 0.000 0.466 123 E N 1.320 121.659 120.200 0.232 0.000 2.085 123 E HA -0.117 4.233 4.350 0.000 0.000 0.194 123 E C 2.507 179.253 176.600 0.243 0.000 0.994 123 E CA 1.298 57.873 56.400 0.292 0.000 0.801 123 E CB -0.379 29.444 29.700 0.205 0.000 0.743 123 E HN 0.535 nan 8.360 nan 0.000 0.453 124 A N 0.108 123.057 122.820 0.215 0.000 2.015 124 A HA -0.157 4.163 4.320 0.000 0.000 0.219 124 A C 2.549 180.257 177.584 0.207 0.000 1.163 124 A CA 1.237 53.424 52.037 0.251 0.000 0.646 124 A CB -0.565 18.574 19.000 0.231 0.000 0.806 124 A HN 0.358 nan 8.150 nan 0.000 0.448 125 C N -1.106 118.280 119.300 0.142 0.000 2.475 125 C HA -0.013 4.447 4.460 0.000 0.000 0.279 125 C C 2.399 177.455 174.990 0.111 0.000 1.322 125 C CA 0.892 59.964 59.018 0.090 0.000 1.734 125 C CB -0.942 26.818 27.740 0.034 0.000 2.005 125 C HN 0.740 nan 8.230 nan 0.000 0.495 126 D N -0.319 120.191 120.400 0.183 0.000 2.097 126 D HA -0.174 4.466 4.640 0.000 0.000 0.195 126 D C 2.034 178.466 176.300 0.219 0.000 0.989 126 D CA 1.132 55.263 54.000 0.218 0.000 0.827 126 D CB -0.387 40.628 40.800 0.359 0.000 0.966 126 D HN 0.707 nan 8.370 nan 0.000 0.456 127 W N 1.044 122.344 121.300 0.001 0.000 2.338 127 W HA -0.264 4.396 4.660 0.000 0.000 0.304 127 W C 2.013 178.479 176.519 -0.090 0.000 1.212 127 W CA 1.322 58.625 57.345 -0.071 0.000 1.264 127 W CB -0.054 29.362 29.460 -0.073 0.000 1.142 127 W HN 0.075 nan 8.180 nan 0.000 0.512 128 A N 0.402 123.160 122.820 -0.103 0.000 1.902 128 A HA -0.293 4.027 4.320 0.000 0.000 0.217 128 A C 1.854 179.312 177.584 -0.210 0.000 1.181 128 A CA 1.968 53.852 52.037 -0.256 0.000 0.623 128 A CB -1.133 17.802 19.000 -0.109 0.000 0.818 128 A HN 0.527 nan 8.150 nan 0.000 0.443 129 E N -0.691 119.456 120.200 -0.088 0.000 2.153 129 E HA -0.166 4.184 4.350 0.000 0.000 0.194 129 E C 2.016 178.556 176.600 -0.100 0.000 0.988 129 E CA 1.122 57.483 56.400 -0.064 0.000 0.811 129 E CB -0.178 29.521 29.700 -0.001 0.000 0.746 129 E HN 0.672 nan 8.360 nan 0.000 0.466 130 M N 0.099 119.633 119.600 -0.110 0.000 2.099 130 M HA -0.162 4.318 4.480 0.000 0.000 0.262 130 M C 2.341 178.448 176.300 -0.323 0.000 1.067 130 M CA 1.223 56.448 55.300 -0.125 0.000 1.124 130 M CB -0.218 32.429 32.600 0.078 0.000 1.353 130 M HN 0.203 nan 8.290 nan 0.000 0.410 131 L N -0.010 120.861 121.223 -0.587 0.000 2.046 131 L HA -0.211 4.130 4.340 0.000 0.000 0.208 131 L C 2.460 179.105 176.870 -0.375 0.000 1.077 131 L CA 0.858 55.275 54.840 -0.704 0.000 0.747 131 L CB -0.593 40.958 42.059 -0.847 0.000 0.896 131 L HN 0.360 nan 8.230 nan 0.000 0.432 132 L N -0.201 120.901 121.223 -0.202 0.000 2.042 132 L HA -0.280 4.060 4.340 0.000 0.000 0.210 132 L C 2.831 179.672 176.870 -0.049 0.000 1.076 132 L CA 1.573 56.378 54.840 -0.059 0.000 0.749 132 L CB -0.184 41.836 42.059 -0.065 0.000 0.893 132 L HN 0.250 nan 8.230 nan 0.000 0.432 133 R N -0.559 119.886 120.500 -0.092 0.000 2.092 133 R HA -0.207 4.133 4.340 0.000 0.000 0.231 133 R C 2.349 178.595 176.300 -0.090 0.000 1.119 133 R CA 1.718 57.780 56.100 -0.064 0.000 0.970 133 R CB -0.266 29.998 30.300 -0.060 0.000 0.864 133 R HN 0.356 nan 8.270 nan 0.000 0.440 134 M N -0.984 118.491 119.600 -0.208 0.000 2.067 134 M HA -0.221 4.259 4.480 0.000 0.000 0.260 134 M C 1.264 177.433 176.300 -0.219 0.000 1.069 134 M CA 1.783 56.915 55.300 -0.281 0.000 1.117 134 M CB -0.145 32.141 32.600 -0.523 0.000 1.334 134 M HN 0.162 nan 8.290 nan 0.000 0.407 135 Y N 0.157 120.438 120.300 -0.031 0.000 2.352 135 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 135 Y C 2.566 178.542 175.900 0.127 0.000 1.136 135 Y CA 1.652 59.788 58.100 0.060 0.000 1.227 135 Y CB -1.269 37.173 38.460 -0.029 0.000 0.991 135 Y HN 0.308 nan 8.280 nan 0.000 0.545 136 T N -0.333 114.317 114.554 0.161 0.000 2.812 136 T HA -0.097 4.253 4.350 0.000 0.000 0.264 136 T C 2.072 176.817 174.700 0.075 0.000 1.042 136 T CA 0.909 63.074 62.100 0.109 0.000 1.140 136 T CB -0.007 68.893 68.868 0.054 0.000 0.870 136 T HN 0.152 nan 8.240 nan 0.000 0.445 137 R N 0.538 121.068 120.500 0.050 0.000 2.120 137 R HA 0.017 4.357 4.340 0.000 0.000 0.234 137 R C 2.138 178.455 176.300 0.028 0.000 1.123 137 R CA 0.815 56.928 56.100 0.021 0.000 0.975 137 R CB -0.988 29.316 30.300 0.007 0.000 0.866 137 R HN 0.448 nan 8.270 nan 0.000 0.446 138 F N 1.497 121.429 119.950 -0.029 0.000 2.102 138 F HA -0.167 4.360 4.527 0.000 0.000 0.298 138 F C 2.211 177.980 175.800 -0.051 0.000 1.105 138 F CA 1.335 59.317 58.000 -0.030 0.000 1.239 138 F CB -0.495 38.525 39.000 0.032 0.000 0.991 138 F HN 0.008 nan 8.300 nan 0.000 0.474 139 A N 0.060 122.781 122.820 -0.165 0.000 1.858 139 A HA -0.238 4.082 4.320 0.000 0.000 0.216 139 A C 2.189 179.599 177.584 -0.291 0.000 1.190 139 A CA 1.787 53.693 52.037 -0.218 0.000 0.617 139 A CB -1.248 17.828 19.000 0.128 0.000 0.827 139 A HN 0.561 nan 8.150 nan 0.000 0.443 140 E N -0.103 120.009 120.200 -0.146 0.000 2.055 140 E HA -0.297 4.053 4.350 0.000 0.000 0.209 140 E C 1.995 178.476 176.600 -0.199 0.000 1.036 140 E CA 2.102 58.430 56.400 -0.120 0.000 0.849 140 E CB -0.202 29.457 29.700 -0.067 0.000 0.767 140 E HN 0.740 nan 8.360 nan 0.000 0.461 141 R N -0.072 120.283 120.500 -0.242 0.000 2.346 141 R HA -0.040 4.300 4.340 0.000 0.000 0.199 141 R C 1.480 177.546 176.300 -0.390 0.000 1.015 141 R CA 0.764 56.715 56.100 -0.249 0.000 1.058 141 R CB 0.120 30.318 30.300 -0.171 0.000 0.921 141 R HN 0.097 nan 8.270 nan 0.000 0.475 142 Q N 0.166 119.599 119.800 -0.611 0.000 2.189 142 Q HA 0.215 4.555 4.340 0.000 0.000 0.223 142 Q C 0.368 175.912 176.000 -0.760 0.000 0.828 142 Q CA 0.696 55.978 55.803 -0.868 0.000 0.967 142 Q CB 1.335 29.125 28.738 -1.580 0.000 1.139 142 Q HN 0.538 nan 8.270 nan 0.000 0.497 143 G N 0.692 109.236 108.800 -0.427 0.000 2.248 143 G HA2 -0.215 3.745 3.960 0.000 0.000 0.263 143 G HA3 -0.215 3.745 3.960 0.000 0.000 0.263 143 G C -0.604 174.366 174.900 0.117 0.000 1.082 143 G CA 0.080 45.093 45.100 -0.144 0.000 0.863 143 G HN 0.135 nan 8.290 nan 0.000 0.495 144 F N -0.440 119.453 119.950 -0.095 0.000 2.538 144 F HA 0.651 5.178 4.527 0.000 0.000 0.325 144 F C 0.414 176.188 175.800 -0.044 0.000 1.066 144 F CA -1.924 56.038 58.000 -0.064 0.000 0.946 144 F CB 1.564 40.520 39.000 -0.073 0.000 1.199 144 F HN 0.033 nan 8.300 nan 0.000 0.473 145 Q N 1.395 121.296 119.800 0.168 0.000 2.230 145 Q HA 0.572 4.912 4.340 0.000 0.000 0.253 145 Q C -0.862 175.181 176.000 0.073 0.000 0.919 145 Q CA -0.622 55.232 55.803 0.084 0.000 0.908 145 Q CB 2.572 31.337 28.738 0.046 0.000 1.245 145 Q HN 0.376 nan 8.270 nan 0.000 0.437 146 V N 1.817 121.766 119.914 0.059 0.000 2.495 146 V HA 0.316 4.436 4.120 0.000 0.000 0.298 146 V C -0.331 175.782 176.094 0.032 0.000 1.031 146 V CA -0.676 61.656 62.300 0.052 0.000 0.871 146 V CB 1.871 33.731 31.823 0.062 0.000 0.988 146 V HN 0.705 nan 8.190 nan 0.000 0.432 147 E N 2.862 123.076 120.200 0.024 0.000 2.141 147 E HA 0.413 4.763 4.350 0.000 0.000 0.259 147 E C -0.940 175.671 176.600 0.019 0.000 0.883 147 E CA -0.455 55.956 56.400 0.017 0.000 0.744 147 E CB 1.782 31.487 29.700 0.009 0.000 1.150 147 E HN 0.536 nan 8.360 nan 0.000 0.420 148 V N 5.824 125.751 119.914 0.021 0.000 2.377 148 V HA -0.058 4.062 4.120 0.000 0.000 0.254 148 V C 1.399 177.511 176.094 0.030 0.000 1.060 148 V CA 0.230 62.544 62.300 0.024 0.000 1.068 148 V CB 0.421 32.259 31.823 0.025 0.000 1.113 148 V HN 0.682 nan 8.190 nan 0.000 0.484 149 V N 3.259 123.193 119.914 0.034 0.000 2.343 149 V HA -0.106 4.014 4.120 0.000 0.000 0.247 149 V C 0.818 176.950 176.094 0.063 0.000 1.051 149 V CA 2.084 64.410 62.300 0.043 0.000 1.036 149 V CB -0.247 31.605 31.823 0.049 0.000 0.654 149 V HN 1.024 nan 8.190 nan 0.000 0.451 150 D N -2.490 117.967 120.400 0.096 0.000 2.648 150 D HA 0.504 5.144 4.640 0.000 0.000 0.244 150 D C -1.710 174.682 176.300 0.153 0.000 1.244 150 D CA -0.449 53.625 54.000 0.124 0.000 0.772 150 D CB 1.924 42.822 40.800 0.163 0.000 1.379 150 D HN -0.041 nan 8.370 nan 0.000 0.428 151 L N 2.008 123.311 121.223 0.134 0.000 2.620 151 L HA 0.461 4.801 4.340 0.000 0.000 0.261 151 L C -1.248 175.691 176.870 0.115 0.000 0.978 151 L CA -0.040 54.875 54.840 0.125 0.000 0.897 151 L CB 1.745 43.842 42.059 0.063 0.000 1.207 151 L HN 0.398 nan 8.230 nan 0.000 0.425 152 T N 6.521 121.176 114.554 0.168 0.000 2.727 152 T HA 0.436 4.787 4.350 0.000 0.000 0.298 152 T C -2.563 172.184 174.700 0.078 0.000 0.942 152 T CA -0.939 61.222 62.100 0.102 0.000 0.997 152 T CB 0.745 69.673 68.868 0.100 0.000 0.917 152 T HN 0.399 nan 8.240 nan 0.000 0.487 153 P HA 0.234 nan 4.420 nan 0.000 0.272 153 P C 0.335 177.648 177.300 0.023 0.000 1.230 153 P CA -0.302 62.816 63.100 0.029 0.000 0.788 153 P CB 0.732 32.443 31.700 0.018 0.000 0.949 154 G N 1.547 110.354 108.800 0.011 0.000 2.476 154 G HA2 0.336 4.297 3.960 0.000 0.000 0.286 154 G HA3 0.336 4.297 3.960 0.000 0.000 0.286 154 G C -1.421 173.467 174.900 -0.020 0.000 1.177 154 G CA -1.247 43.853 45.100 -0.001 0.000 0.870 154 G HN 0.314 nan 8.290 nan 0.000 0.528 155 P HA -0.173 nan 4.420 nan 0.000 0.211 155 P C 1.107 178.374 177.300 -0.054 0.000 1.181 155 P CA 1.576 64.656 63.100 -0.033 0.000 0.929 155 P CB 0.348 32.030 31.700 -0.030 0.000 0.789 156 E N -0.806 119.338 120.200 -0.093 0.000 2.166 156 E HA 0.318 4.668 4.350 0.000 0.000 0.192 156 E C 0.816 177.314 176.600 -0.170 0.000 0.967 156 E CA 0.365 56.682 56.400 -0.139 0.000 0.840 156 E CB 0.268 29.848 29.700 -0.200 0.000 0.795 156 E HN 0.213 nan 8.360 nan 0.000 0.470 157 A N -0.251 122.460 122.820 -0.181 0.000 2.564 157 A HA 0.597 4.917 4.320 0.000 0.000 0.291 157 A C 0.082 177.633 177.584 -0.056 0.000 1.102 157 A CA -0.334 51.621 52.037 -0.136 0.000 0.660 157 A CB 0.514 19.352 19.000 -0.270 0.000 1.283 157 A HN 0.212 nan 8.150 nan 0.000 0.430 158 G N -0.887 107.919 108.800 0.010 0.000 2.622 158 G HA2 0.103 4.063 3.960 0.000 0.000 0.272 158 G HA3 0.103 4.063 3.960 0.000 0.000 0.272 158 G C 0.232 175.144 174.900 0.020 0.000 1.308 158 G CA 0.581 45.702 45.100 0.035 0.000 0.919 158 G HN 2.320 nan 8.290 nan 0.000 0.565 159 I N -3.326 117.258 120.570 0.023 0.000 2.607 159 I HA 0.723 4.893 4.170 0.000 0.000 0.305 159 I C 0.114 176.255 176.117 0.040 0.000 0.995 159 I CA -0.906 60.411 61.300 0.027 0.000 1.148 159 I CB 2.090 40.099 38.000 0.015 0.000 1.323 159 I HN 0.339 nan 8.210 nan 0.000 0.461 160 D N 1.481 121.922 120.400 0.069 0.000 2.389 160 D HA 0.131 4.771 4.640 0.000 0.000 0.206 160 D C -1.027 175.380 176.300 0.178 0.000 1.055 160 D CA 0.895 54.952 54.000 0.095 0.000 0.856 160 D CB 0.729 41.578 40.800 0.081 0.000 0.957 160 D HN 0.579 nan 8.370 nan 0.000 0.509 161 Y N -0.163 120.135 120.300 -0.004 0.000 2.598 161 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 161 Y C -2.099 173.794 175.900 -0.010 0.000 1.196 161 Y CA -1.124 56.973 58.100 -0.006 0.000 1.145 161 Y CB 0.698 39.157 38.460 -0.002 0.000 1.349 161 Y HN -0.139 nan 8.280 nan 0.000 0.469 162 A N 4.503 127.007 122.820 -0.527 0.000 2.566 162 A HA 0.693 5.013 4.320 0.000 0.000 0.297 162 A C -1.976 175.330 177.584 -0.464 0.000 1.059 162 A CA -0.522 51.357 52.037 -0.263 0.000 0.691 162 A CB 2.094 21.009 19.000 -0.141 0.000 1.282 162 A HN 0.772 nan 8.150 nan 0.000 0.401 163 Q N 1.668 121.368 119.800 -0.167 0.000 2.275 163 Q HA 0.635 4.975 4.340 0.000 0.000 0.258 163 Q C -1.507 174.479 176.000 -0.024 0.000 0.960 163 Q CA -0.537 55.200 55.803 -0.111 0.000 0.801 163 Q CB 1.425 30.172 28.738 0.016 0.000 1.302 163 Q HN 1.069 nan 8.270 nan 0.000 0.433 164 I N 0.303 120.849 120.570 -0.040 0.000 2.910 164 I HA 0.731 4.902 4.170 0.000 0.000 0.310 164 I C -1.685 174.428 176.117 -0.007 0.000 1.043 164 I CA -1.377 59.917 61.300 -0.010 0.000 1.053 164 I CB 1.902 39.903 38.000 0.001 0.000 1.242 164 I HN 0.546 nan 8.210 nan 0.000 0.452 165 L N 4.300 125.525 121.223 0.004 0.000 2.343 165 L HA 0.584 4.924 4.340 0.000 0.000 0.278 165 L C -1.181 175.693 176.870 0.006 0.000 0.996 165 L CA -0.447 54.392 54.840 -0.003 0.000 0.831 165 L CB 1.621 43.675 42.059 -0.008 0.000 1.232 165 L HN 0.509 nan 8.230 nan 0.000 0.413 166 V N 5.525 125.440 119.914 0.002 0.000 2.328 166 V HA 0.443 4.563 4.120 0.000 0.000 0.278 166 V C -0.154 175.883 176.094 -0.094 0.000 1.021 166 V CA -0.687 61.620 62.300 0.011 0.000 0.838 166 V CB 1.175 33.048 31.823 0.084 0.000 0.999 166 V HN 0.653 nan 8.190 nan 0.000 0.447 167 K N 3.966 124.308 120.400 -0.097 0.000 2.240 167 K HA 0.797 5.117 4.320 0.000 0.000 0.271 167 K C 0.242 176.666 176.600 -0.294 0.000 1.018 167 K CA -0.331 55.859 56.287 -0.162 0.000 0.874 167 K CB 1.907 34.365 32.500 -0.070 0.000 1.098 167 K HN 0.918 nan 8.250 nan 0.000 0.458 168 G N 1.223 109.733 108.800 -0.483 0.000 2.340 168 G HA2 -0.011 3.949 3.960 0.000 0.000 0.298 168 G HA3 -0.011 3.949 3.960 0.000 0.000 0.298 168 G C -1.639 172.940 174.900 -0.535 0.000 1.498 168 G CA -0.886 43.855 45.100 -0.599 0.000 0.847 168 G HN 0.494 nan 8.290 nan 0.000 0.594 169 E N 1.172 121.244 120.200 -0.213 0.000 2.417 169 E HA 0.051 4.401 4.350 0.000 0.000 0.261 169 E C 0.338 176.900 176.600 -0.063 0.000 1.000 169 E CA 0.289 56.645 56.400 -0.074 0.000 0.919 169 E CB 0.025 29.755 29.700 0.049 0.000 0.955 169 E HN 0.570 nan 8.360 nan 0.000 0.455 170 N N 2.086 120.757 118.700 -0.049 0.000 2.747 170 N HA -0.248 4.492 4.740 0.000 0.000 0.249 170 N C 0.671 176.180 175.510 -0.001 0.000 1.107 170 N CA 0.931 53.987 53.050 0.010 0.000 0.707 170 N CB -1.542 36.993 38.487 0.079 0.000 1.054 170 N HN 0.643 nan 8.380 nan 0.000 0.555 171 A N 0.201 122.914 122.820 -0.178 0.000 1.845 171 A HA -0.204 4.116 4.320 0.000 0.000 0.215 171 A C 1.920 179.529 177.584 0.042 0.000 1.195 171 A CA 1.826 53.749 52.037 -0.189 0.000 0.616 171 A CB -0.770 18.004 19.000 -0.377 0.000 0.832 171 A HN 0.458 nan 8.150 nan 0.000 0.443 172 Y N 0.888 121.179 120.300 -0.017 0.000 2.030 172 Y HA -0.191 4.359 4.550 0.000 0.000 0.274 172 Y C 2.547 178.534 175.900 0.145 0.000 1.153 172 Y CA 1.734 59.867 58.100 0.055 0.000 1.115 172 Y CB -1.095 37.411 38.460 0.078 0.000 0.969 172 Y HN 0.234 nan 8.280 nan 0.000 0.488 173 G N 0.509 109.291 108.800 -0.030 0.000 2.553 173 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 173 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 173 G C 1.808 176.722 174.900 0.025 0.000 1.195 173 G CA 1.703 46.864 45.100 0.101 0.000 0.779 173 G HN 0.484 nan 8.290 nan 0.000 0.577 174 L N -0.227 120.993 121.223 -0.005 0.000 2.012 174 L HA -0.042 4.298 4.340 0.000 0.000 0.210 174 L C 2.923 179.697 176.870 -0.158 0.000 1.073 174 L CA 0.792 55.584 54.840 -0.080 0.000 0.748 174 L CB -0.440 41.671 42.059 0.086 0.000 0.891 174 L HN 0.176 nan 8.230 nan 0.000 0.431 175 L N -0.380 120.769 121.223 -0.122 0.000 2.376 175 L HA -0.112 4.228 4.340 0.000 0.000 0.219 175 L C 2.829 179.540 176.870 -0.266 0.000 1.133 175 L CA 0.855 55.574 54.840 -0.201 0.000 0.816 175 L CB -0.410 41.578 42.059 -0.118 0.000 0.933 175 L HN 0.405 nan 8.230 nan 0.000 0.449 176 S N 0.768 116.247 115.700 -0.369 0.000 2.387 176 S HA -0.088 4.382 4.470 0.000 0.000 0.230 176 S C -0.415 174.038 174.600 -0.245 0.000 1.035 176 S CA 1.005 58.945 58.200 -0.434 0.000 1.014 176 S CB -1.682 61.060 63.200 -0.763 0.000 0.836 176 S HN 0.324 nan 8.310 nan 0.000 0.466 177 P HA 0.189 nan 4.420 nan 0.000 0.253 177 P C 0.409 177.630 177.300 -0.132 0.000 1.281 177 P CA 0.463 63.475 63.100 -0.147 0.000 0.792 177 P CB 0.143 31.763 31.700 -0.133 0.000 1.193 178 E N -0.135 119.994 120.200 -0.119 0.000 2.415 178 E HA 0.146 4.496 4.350 0.000 0.000 0.197 178 E C 0.967 177.596 176.600 0.049 0.000 1.007 178 E CA -0.101 56.287 56.400 -0.020 0.000 0.890 178 E CB 0.108 29.766 29.700 -0.071 0.000 0.891 178 E HN 0.177 nan 8.360 nan 0.000 0.496 179 A N 1.205 124.006 122.820 -0.032 0.000 2.520 179 A HA 0.464 4.784 4.320 0.000 0.000 0.245 179 A C 0.795 178.395 177.584 0.027 0.000 1.072 179 A CA 1.068 53.108 52.037 0.005 0.000 0.761 179 A CB 0.098 19.097 19.000 -0.002 0.000 1.004 179 A HN 0.214 nan 8.150 nan 0.000 0.499 180 G N 0.008 108.854 108.800 0.077 0.000 2.352 180 G HA2 0.414 4.374 3.960 0.000 0.000 0.283 180 G HA3 0.414 4.374 3.960 0.000 0.000 0.283 180 G C -1.200 173.780 174.900 0.133 0.000 1.308 180 G CA -0.200 44.929 45.100 0.049 0.000 0.892 180 G HN 1.235 nan 8.290 nan 0.000 0.504 181 V N 1.412 121.390 119.914 0.106 0.000 2.481 181 V HA 0.567 4.687 4.120 0.000 0.000 0.286 181 V C -0.287 175.923 176.094 0.194 0.000 1.042 181 V CA -0.602 61.838 62.300 0.233 0.000 0.928 181 V CB 1.436 33.419 31.823 0.266 0.000 0.986 181 V HN 0.679 nan 8.190 nan 0.000 0.462 182 H N 4.274 123.537 119.070 0.322 0.000 2.505 182 H HA 0.486 5.042 4.556 0.000 0.000 0.338 182 H C -0.389 175.251 175.328 0.520 0.000 1.057 182 H CA -0.641 55.656 56.048 0.414 0.000 1.202 182 H CB 2.206 32.126 29.762 0.264 0.000 1.466 182 H HN 0.517 nan 8.280 nan 0.000 0.499 183 R N 3.646 124.422 120.500 0.459 0.000 2.460 183 R HA 0.371 4.711 4.340 0.000 0.000 0.303 183 R C -1.307 174.869 176.300 -0.207 0.000 0.968 183 R CA -0.699 55.366 56.100 -0.058 0.000 0.889 183 R CB 1.164 31.376 30.300 -0.147 0.000 1.123 183 R HN 0.435 nan 8.270 nan 0.000 0.455 184 L N 5.887 126.656 121.223 -0.757 0.000 2.333 184 L HA 0.525 4.865 4.340 0.000 0.000 0.280 184 L C -1.454 175.046 176.870 -0.616 0.000 1.004 184 L CA -0.791 53.428 54.840 -1.035 0.000 0.820 184 L CB 1.907 42.741 42.059 -2.042 0.000 1.247 184 L HN 0.489 nan 8.230 nan 0.000 0.416 185 V N 5.899 125.550 119.914 -0.438 0.000 2.531 185 V HA 0.721 4.841 4.120 0.000 0.000 0.301 185 V C -0.374 175.578 176.094 -0.236 0.000 1.034 185 V CA -0.607 61.529 62.300 -0.272 0.000 0.865 185 V CB 1.836 33.544 31.823 -0.192 0.000 0.995 185 V HN 0.986 nan 8.190 nan 0.000 0.424 186 R N 4.108 124.507 120.500 -0.169 0.000 3.012 186 R HA 0.422 4.762 4.340 0.000 0.000 0.287 186 R C -3.473 172.770 176.300 -0.095 0.000 0.990 186 R CA -1.327 54.690 56.100 -0.138 0.000 0.839 186 R CB 1.331 31.520 30.300 -0.184 0.000 1.317 186 R HN 0.381 nan 8.270 nan 0.000 0.518 187 P HA 0.057 nan 4.420 nan 0.000 0.285 187 P C -0.561 176.606 177.300 -0.221 0.000 1.259 187 P CA -0.160 62.888 63.100 -0.087 0.000 0.794 187 P CB 1.690 33.354 31.700 -0.061 0.000 0.940 188 S N 4.340 119.800 115.700 -0.400 0.000 2.531 188 S HA 0.160 4.630 4.470 0.000 0.000 0.279 188 S C -1.007 173.316 174.600 -0.462 0.000 1.305 188 S CA -1.356 56.535 58.200 -0.514 0.000 1.058 188 S CB -0.089 62.618 63.200 -0.823 0.000 0.899 188 S HN 0.319 nan 8.310 nan 0.000 0.493 189 P HA -0.059 nan 4.420 nan 0.000 0.220 189 P C 0.767 177.745 177.300 -0.537 0.000 1.148 189 P CA 1.100 63.834 63.100 -0.611 0.000 0.803 189 P CB -0.103 31.123 31.700 -0.790 0.000 0.782 190 F N 0.140 120.022 119.950 -0.112 0.000 2.661 190 F HA 0.087 4.614 4.527 0.000 0.000 0.298 190 F C 0.987 176.746 175.800 -0.068 0.000 1.137 190 F CA -0.129 57.824 58.000 -0.078 0.000 1.454 190 F CB -0.899 38.064 39.000 -0.063 0.000 1.103 190 F HN -0.050 nan 8.300 nan 0.000 0.577 191 D N -0.052 120.336 120.400 -0.019 0.000 2.425 191 D HA 0.458 5.098 4.640 0.000 0.000 0.240 191 D C 1.021 177.320 176.300 -0.002 0.000 1.080 191 D CA -0.189 53.825 54.000 0.023 0.000 0.836 191 D CB 1.751 42.589 40.800 0.064 0.000 1.125 191 D HN 0.007 nan 8.370 nan 0.000 0.525 192 A N 3.228 126.062 122.820 0.025 0.000 1.948 192 A HA -0.067 4.253 4.320 0.000 0.000 0.220 192 A C 1.144 178.735 177.584 0.012 0.000 1.177 192 A CA 1.419 53.463 52.037 0.012 0.000 0.636 192 A CB -0.752 18.261 19.000 0.021 0.000 0.815 192 A HN 0.658 nan 8.150 nan 0.000 0.449 193 S N -0.375 115.345 115.700 0.033 0.000 2.531 193 S HA 0.422 4.892 4.470 0.000 0.000 0.279 193 S C 0.847 175.466 174.600 0.031 0.000 1.305 193 S CA -0.145 58.075 58.200 0.033 0.000 1.058 193 S CB 1.252 64.481 63.200 0.047 0.000 0.899 193 S HN 0.755 nan 8.310 nan 0.000 0.493 194 G N 2.205 111.014 108.800 0.014 0.000 3.337 194 G HA2 -0.003 3.957 3.960 0.000 0.000 0.226 194 G HA3 -0.003 3.957 3.960 0.000 0.000 0.226 194 G C 0.486 175.404 174.900 0.031 0.000 1.295 194 G CA -0.496 44.607 45.100 0.004 0.000 1.427 194 G HN 0.791 nan 8.290 nan 0.000 0.535 195 R N 1.097 121.642 120.500 0.075 0.000 2.401 195 R HA 0.110 4.450 4.340 0.000 0.000 0.299 195 R C 0.130 176.538 176.300 0.180 0.000 1.064 195 R CA -0.589 55.573 56.100 0.102 0.000 1.000 195 R CB 0.461 30.823 30.300 0.103 0.000 0.973 195 R HN 0.175 nan 8.270 nan 0.000 0.438 196 R N 3.526 124.085 120.500 0.099 0.000 2.538 196 R HA 0.010 4.350 4.340 0.000 0.000 0.282 196 R C -0.411 175.985 176.300 0.159 0.000 1.009 196 R CA 0.182 56.337 56.100 0.092 0.000 1.063 196 R CB 0.087 30.401 30.300 0.023 0.000 0.945 196 R HN 0.565 nan 8.270 nan 0.000 0.414 197 H N -0.053 118.981 119.070 -0.061 0.000 2.651 197 H HA 0.431 4.987 4.556 0.000 0.000 0.353 197 H C -0.271 175.002 175.328 -0.091 0.000 1.178 197 H CA -0.287 55.733 56.048 -0.047 0.000 1.224 197 H CB 1.960 31.702 29.762 -0.033 0.000 1.702 197 H HN 0.410 nan 8.280 nan 0.000 0.550 198 T N 1.225 115.801 114.554 0.037 0.000 2.848 198 T HA 0.608 4.958 4.350 0.000 0.000 0.285 198 T C -0.675 173.978 174.700 -0.078 0.000 0.995 198 T CA -0.780 61.272 62.100 -0.080 0.000 0.970 198 T CB 1.118 69.992 68.868 0.010 0.000 0.976 198 T HN 0.502 nan 8.240 nan 0.000 0.441 199 S N 1.452 116.943 115.700 -0.347 0.000 2.627 199 S HA 0.885 5.355 4.470 0.000 0.000 0.283 199 S C -1.527 172.775 174.600 -0.497 0.000 1.127 199 S CA -0.705 57.385 58.200 -0.184 0.000 0.863 199 S CB 1.141 64.278 63.200 -0.104 0.000 1.121 199 S HN 0.547 nan 8.310 nan 0.000 0.479 200 F N 0.371 120.487 119.950 0.277 0.000 2.626 200 F HA 0.843 5.370 4.527 0.000 0.000 0.311 200 F C -0.047 175.971 175.800 0.363 0.000 1.088 200 F CA -0.675 57.541 58.000 0.361 0.000 0.949 200 F CB 1.941 41.072 39.000 0.219 0.000 1.322 200 F HN 0.749 nan 8.300 nan 0.000 0.461 201 A N 0.452 123.544 122.820 0.452 0.000 2.566 201 A HA 0.765 5.085 4.320 0.000 0.000 0.297 201 A C -1.047 176.645 177.584 0.180 0.000 1.059 201 A CA -0.365 51.774 52.037 0.170 0.000 0.691 201 A CB 1.308 20.217 19.000 -0.152 0.000 1.282 201 A HN 1.126 nan 8.150 nan 0.000 0.401 202 G N -0.185 108.686 108.800 0.119 0.000 2.400 202 G HA2 0.603 4.563 3.960 0.000 0.000 0.333 202 G HA3 0.603 4.563 3.960 0.000 0.000 0.333 202 G C -1.164 173.764 174.900 0.046 0.000 1.143 202 G CA -0.552 44.629 45.100 0.135 0.000 0.914 202 G HN 1.075 nan 8.290 nan 0.000 0.480 203 V N 1.627 121.588 119.914 0.079 0.000 2.540 203 V HA 0.500 4.620 4.120 0.000 0.000 0.302 203 V C -0.680 175.397 176.094 -0.027 0.000 1.035 203 V CA -0.801 61.477 62.300 -0.036 0.000 0.873 203 V CB 1.706 33.479 31.823 -0.085 0.000 0.992 203 V HN 0.682 nan 8.190 nan 0.000 0.428 204 E N 2.665 122.822 120.200 -0.071 0.000 2.256 204 E HA 0.758 5.108 4.350 0.000 0.000 0.267 204 E C -1.597 174.970 176.600 -0.054 0.000 0.892 204 E CA -0.453 55.926 56.400 -0.035 0.000 0.775 204 E CB 2.360 32.055 29.700 -0.009 0.000 1.207 204 E HN 0.416 nan 8.360 nan 0.000 0.420 205 V N 4.374 124.294 119.914 0.010 0.000 2.612 205 V HA 0.515 4.635 4.120 0.000 0.000 0.301 205 V C -0.054 176.187 176.094 0.245 0.000 1.059 205 V CA -0.821 61.528 62.300 0.080 0.000 0.886 205 V CB 1.507 33.347 31.823 0.028 0.000 1.007 205 V HN 0.608 nan 8.190 nan 0.000 0.426 206 I N 2.218 122.898 120.570 0.184 0.000 2.934 206 I HA 0.867 5.037 4.170 0.000 0.000 0.306 206 I C -2.925 173.040 176.117 -0.253 0.000 1.110 206 I CA -2.611 58.696 61.300 0.012 0.000 1.019 206 I CB 3.279 41.263 38.000 -0.027 0.000 1.227 206 I HN 0.408 nan 8.210 nan 0.000 0.434 207 P HA 0.214 nan 4.420 nan 0.000 0.292 207 P C -1.267 175.828 177.300 -0.342 0.000 1.283 207 P CA -0.196 62.537 63.100 -0.611 0.000 0.835 207 P CB 1.407 32.545 31.700 -0.936 0.000 1.017 208 E N 2.996 123.068 120.200 -0.213 0.000 1.932 208 E HA 0.239 4.590 4.350 0.000 0.000 0.275 208 E C 0.387 176.855 176.600 -0.221 0.000 1.159 208 E CA -0.803 55.487 56.400 -0.183 0.000 0.905 208 E CB 0.040 29.673 29.700 -0.113 0.000 1.059 208 E HN 0.249 nan 8.360 nan 0.000 0.400 209 V N 1.907 121.621 119.914 -0.333 0.000 3.799 209 V HA 0.089 4.209 4.120 0.000 0.000 0.273 209 V C 0.632 176.586 176.094 -0.234 0.000 0.973 209 V CA 0.151 62.230 62.300 -0.368 0.000 0.979 209 V CB 0.632 32.031 31.823 -0.707 0.000 1.242 209 V HN 0.691 nan 8.190 nan 0.000 0.426 210 D N -0.523 119.754 120.400 -0.205 0.000 2.370 210 D HA 0.051 4.691 4.640 0.000 0.000 0.230 210 D C 1.157 177.385 176.300 -0.120 0.000 1.143 210 D CA 0.626 54.549 54.000 -0.128 0.000 0.834 210 D CB -0.626 40.130 40.800 -0.074 0.000 0.944 210 D HN 1.032 nan 8.370 nan 0.000 0.504 211 E N -0.309 119.800 120.200 -0.153 0.000 3.616 211 E HA -0.468 3.882 4.350 0.000 0.000 0.275 211 E C 0.545 177.096 176.600 -0.082 0.000 0.689 211 E CA 1.954 58.286 56.400 -0.113 0.000 0.942 211 E CB -1.452 28.199 29.700 -0.083 0.000 1.505 211 E HN 0.304 nan 8.360 nan 0.000 0.443 212 E N 0.504 120.659 120.200 -0.074 0.000 2.140 212 E HA 0.105 4.455 4.350 0.000 0.000 0.191 212 E C 1.887 178.464 176.600 -0.038 0.000 0.973 212 E CA 1.206 57.579 56.400 -0.045 0.000 0.829 212 E CB 0.372 30.051 29.700 -0.035 0.000 0.781 212 E HN 0.304 nan 8.360 nan 0.000 0.466 213 V N 1.294 121.169 119.914 -0.064 0.000 3.573 213 V HA 0.002 4.122 4.120 0.000 0.000 0.270 213 V C 0.347 176.415 176.094 -0.043 0.000 1.221 213 V CA 0.616 62.894 62.300 -0.037 0.000 1.163 213 V CB -0.475 31.318 31.823 -0.051 0.000 0.847 213 V HN 0.141 nan 8.190 nan 0.000 0.468 214 E N 0.152 120.295 120.200 -0.094 0.000 2.242 214 E HA 0.412 4.762 4.350 0.000 0.000 0.275 214 E C -0.097 176.501 176.600 -0.004 0.000 1.002 214 E CA -0.516 55.849 56.400 -0.059 0.000 0.841 214 E CB 2.181 31.807 29.700 -0.123 0.000 1.109 214 E HN 0.211 nan 8.360 nan 0.000 0.394 215 V N -0.035 119.894 119.914 0.025 0.000 3.747 215 V HA 0.104 4.224 4.120 0.000 0.000 0.299 215 V C 0.298 176.392 176.094 -0.000 0.000 1.103 215 V CA -0.509 61.802 62.300 0.018 0.000 1.154 215 V CB -0.049 31.785 31.823 0.018 0.000 1.127 215 V HN 0.337 nan 8.190 nan 0.000 0.482 216 V N 0.953 120.872 119.914 0.007 0.000 2.628 216 V HA 0.536 4.656 4.120 0.000 0.000 0.306 216 V C -0.181 175.924 176.094 0.018 0.000 1.045 216 V CA -0.650 61.653 62.300 0.005 0.000 0.905 216 V CB 1.316 33.142 31.823 0.006 0.000 0.997 216 V HN 0.739 nan 8.190 nan 0.000 0.436 217 L N 3.296 124.530 121.223 0.018 0.000 2.309 217 L HA 0.534 4.874 4.340 0.000 0.000 0.282 217 L C 0.136 177.029 176.870 0.038 0.000 1.036 217 L CA -0.617 54.247 54.840 0.040 0.000 0.806 217 L CB 1.524 43.608 42.059 0.042 0.000 1.220 217 L HN 0.587 nan 8.230 nan 0.000 0.429 218 K N 3.988 124.419 120.400 0.051 0.000 2.285 218 K HA 0.213 4.533 4.320 0.000 0.000 0.286 218 K C -1.762 174.856 176.600 0.029 0.000 1.072 218 K CA -1.610 54.697 56.287 0.033 0.000 0.913 218 K CB 1.263 33.781 32.500 0.029 0.000 1.067 218 K HN 0.239 nan 8.250 nan 0.000 0.479 219 P HA -0.266 nan 4.420 nan 0.000 0.217 219 P C 0.650 177.954 177.300 0.007 0.000 1.148 219 P CA 1.304 64.412 63.100 0.013 0.000 0.834 219 P CB 0.207 31.911 31.700 0.007 0.000 0.783 220 E N -0.869 119.333 120.200 0.003 0.000 2.502 220 E HA -0.072 4.278 4.350 0.000 0.000 0.194 220 E C 1.046 177.634 176.600 -0.019 0.000 1.062 220 E CA 0.685 57.081 56.400 -0.008 0.000 0.867 220 E CB -0.434 29.262 29.700 -0.008 0.000 0.888 220 E HN 0.315 nan 8.360 nan 0.000 0.510 221 E N 0.463 120.656 120.200 -0.012 0.000 2.474 221 E HA 0.164 4.514 4.350 0.000 0.000 0.195 221 E C 0.033 176.597 176.600 -0.061 0.000 1.039 221 E CA 0.033 56.404 56.400 -0.049 0.000 0.881 221 E CB 0.404 30.105 29.700 0.002 0.000 0.970 221 E HN 0.166 nan 8.360 nan 0.000 0.486 222 L N -0.229 120.990 121.223 -0.007 0.000 2.286 222 L HA 0.485 4.825 4.340 0.000 0.000 0.265 222 L C 0.085 176.951 176.870 -0.006 0.000 1.012 222 L CA -0.854 53.992 54.840 0.011 0.000 0.818 222 L CB 1.171 43.256 42.059 0.042 0.000 1.337 222 L HN -0.230 nan 8.230 nan 0.000 0.438 223 R N 1.062 121.562 120.500 -0.001 0.000 2.545 223 R HA 0.581 4.921 4.340 0.000 0.000 0.289 223 R C -1.404 174.895 176.300 -0.001 0.000 1.327 223 R CA -0.294 55.802 56.100 -0.006 0.000 1.040 223 R CB 0.562 30.854 30.300 -0.013 0.000 1.176 223 R HN 0.636 nan 8.270 nan 0.000 0.518 224 I N 3.408 123.978 120.570 -0.000 0.000 2.529 224 I HA 0.162 4.333 4.170 0.000 0.000 0.284 224 I C -0.384 175.730 176.117 -0.005 0.000 1.082 224 I CA 0.226 61.526 61.300 -0.000 0.000 1.406 224 I CB 1.279 39.279 38.000 0.001 0.000 1.405 224 I HN 0.598 nan 8.210 nan 0.000 0.548 225 D N 4.473 124.869 120.400 -0.006 0.000 2.738 225 D HA 0.429 5.069 4.640 0.000 0.000 0.237 225 D C -1.112 175.183 176.300 -0.008 0.000 1.123 225 D CA -0.298 53.696 54.000 -0.009 0.000 0.856 225 D CB 2.574 43.367 40.800 -0.012 0.000 1.552 225 D HN 0.035 nan 8.370 nan 0.000 0.480 226 V N 3.098 123.007 119.914 -0.008 0.000 2.334 226 V HA 0.404 4.524 4.120 0.000 0.000 0.281 226 V C -0.323 175.766 176.094 -0.009 0.000 1.016 226 V CA -0.352 61.944 62.300 -0.007 0.000 0.832 226 V CB 0.892 32.712 31.823 -0.006 0.000 0.999 226 V HN 0.520 nan 8.190 nan 0.000 0.439 227 M N 6.217 125.811 119.600 -0.010 0.000 2.537 227 M HA 0.671 5.151 4.480 0.000 0.000 0.324 227 M C -0.096 176.198 176.300 -0.009 0.000 1.187 227 M CA -0.629 54.664 55.300 -0.011 0.000 0.993 227 M CB 1.903 34.493 32.600 -0.016 0.000 1.666 227 M HN 0.509 nan 8.290 nan 0.000 0.461 228 R N 1.944 122.439 120.500 -0.008 0.000 2.487 228 R HA 0.622 4.962 4.340 0.000 0.000 0.288 228 R C 0.019 176.315 176.300 -0.007 0.000 1.394 228 R CA -0.155 55.941 56.100 -0.006 0.000 1.155 228 R CB -0.310 29.987 30.300 -0.005 0.000 1.156 228 R HN 0.866 nan 8.270 nan 0.000 0.553 229 A N 3.037 125.853 122.820 -0.007 0.000 2.557 229 A HA -0.295 4.025 4.320 0.000 0.000 0.260 229 A C 0.443 178.022 177.584 -0.007 0.000 2.292 229 A CA 2.119 54.152 52.037 -0.007 0.000 1.035 229 A CB -0.911 18.087 19.000 -0.003 0.000 0.477 229 A HN 0.797 nan 8.150 nan 0.000 0.426 230 S N -2.157 113.540 115.700 -0.005 0.000 2.288 230 S HA 0.440 4.910 4.470 0.000 0.000 0.214 230 S C -0.287 174.311 174.600 -0.003 0.000 0.720 230 S CA -0.138 58.059 58.200 -0.005 0.000 0.934 230 S CB 0.256 63.452 63.200 -0.006 0.000 1.349 230 S HN 1.521 nan 8.310 nan 0.000 0.382 231 G N 3.183 111.982 108.800 -0.003 0.000 2.351 231 G HA2 0.502 4.462 3.960 0.000 0.000 0.287 231 G HA3 0.502 4.462 3.960 0.000 0.000 0.287 231 G C -2.672 172.227 174.900 -0.002 0.000 1.159 231 G CA -1.420 43.679 45.100 -0.002 0.000 0.929 231 G HN 0.334 nan 8.290 nan 0.000 0.435 232 P HA 0.062 nan 4.420 nan 0.000 0.243 232 P C 1.310 178.609 177.300 -0.001 0.000 1.134 232 P CA 1.664 64.763 63.100 -0.001 0.000 1.109 232 P CB 0.152 31.852 31.700 -0.001 0.000 1.140 233 G N 3.166 111.965 108.800 -0.002 0.000 2.855 233 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 233 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 233 G C 0.786 175.685 174.900 -0.001 0.000 1.242 233 G CA -0.021 45.078 45.100 -0.002 0.000 0.789 233 G HN 0.802 nan 8.290 nan 0.000 0.517 234 G N 0.392 109.192 108.800 -0.001 0.000 2.428 234 G HA2 0.474 4.434 3.960 0.000 0.000 0.293 234 G HA3 0.474 4.434 3.960 0.000 0.000 0.293 234 G C 0.299 175.198 174.900 -0.001 0.000 1.059 234 G CA 0.342 45.441 45.100 -0.001 0.000 1.194 234 G HN 0.549 nan 8.290 nan 0.000 0.435 235 Q N 2.194 121.993 119.800 -0.002 0.000 2.215 235 Q HA 0.202 4.542 4.340 0.000 0.000 0.337 235 Q C 1.548 177.547 176.000 -0.002 0.000 0.887 235 Q CA -0.187 55.615 55.803 -0.002 0.000 1.134 235 Q CB 1.280 30.016 28.738 -0.003 0.000 1.303 235 Q HN 0.672 nan 8.270 nan 0.000 0.421 236 G N 0.061 108.860 108.800 -0.002 0.000 2.473 236 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 236 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 236 G C 1.176 176.075 174.900 -0.001 0.000 1.211 236 G CA 0.877 45.976 45.100 -0.001 0.000 0.813 236 G HN 0.307 nan 8.290 nan 0.000 0.541 237 V N -1.018 118.895 119.914 -0.001 0.000 3.649 237 V HA 0.207 4.327 4.120 0.000 0.000 0.275 237 V C 1.162 177.255 176.094 -0.001 0.000 1.281 237 V CA 0.713 63.012 62.300 -0.001 0.000 1.143 237 V CB -0.336 31.487 31.823 -0.001 0.000 0.892 237 V HN 0.133 nan 8.190 nan 0.000 0.441 238 N N 0.384 119.083 118.700 -0.002 0.000 2.313 238 N HA 0.071 4.811 4.740 0.000 0.000 0.207 238 N C 1.402 176.910 175.510 -0.003 0.000 1.141 238 N CA 0.906 53.955 53.050 -0.002 0.000 0.830 238 N CB 0.419 38.905 38.487 -0.002 0.000 1.008 238 N HN 0.467 nan 8.380 nan 0.000 0.481 239 T N -0.695 113.858 114.554 -0.003 0.000 3.067 239 T HA 0.032 4.383 4.350 0.000 0.000 0.257 239 T C 0.080 174.778 174.700 -0.003 0.000 1.105 239 T CA 0.683 62.781 62.100 -0.003 0.000 1.104 239 T CB 0.012 68.878 68.868 -0.003 0.000 0.925 239 T HN 0.326 nan 8.240 nan 0.000 0.498 240 T N 0.473 115.025 114.554 -0.003 0.000 3.566 240 T HA 0.374 4.724 4.350 0.000 0.000 0.330 240 T C -0.471 174.227 174.700 -0.002 0.000 0.877 240 T CA -0.800 61.298 62.100 -0.003 0.000 1.030 240 T CB 1.406 70.272 68.868 -0.003 0.000 1.033 240 T HN 0.228 nan 8.240 nan 0.000 0.463 241 D N 2.261 122.660 120.400 -0.002 0.000 3.061 241 D HA 0.305 4.945 4.640 0.000 0.000 0.243 241 D C 0.969 177.268 176.300 -0.001 0.000 1.572 241 D CA 0.223 54.222 54.000 -0.002 0.000 1.269 241 D CB 0.115 40.914 40.800 -0.001 0.000 1.023 241 D HN 0.514 nan 8.370 nan 0.000 0.280 242 S N -0.927 114.772 115.700 -0.001 0.000 2.775 242 S HA 0.396 4.866 4.470 0.000 0.000 0.227 242 S C -0.898 173.702 174.600 -0.001 0.000 0.845 242 S CA 0.133 58.332 58.200 -0.001 0.000 1.407 242 S CB -0.133 63.067 63.200 0.000 0.000 1.259 242 S HN 0.681 nan 8.310 nan 0.000 0.612 243 A N 1.286 124.105 122.820 -0.002 0.000 2.305 243 A HA 0.815 5.135 4.320 0.000 0.000 0.322 243 A C -0.365 177.216 177.584 -0.006 0.000 1.187 243 A CA -0.479 51.556 52.037 -0.003 0.000 0.825 243 A CB 1.460 20.458 19.000 -0.004 0.000 1.164 243 A HN 0.914 nan 8.150 nan 0.000 0.498 244 V N 3.389 123.300 119.914 -0.005 0.000 2.448 244 V HA 0.727 4.847 4.120 0.000 0.000 0.295 244 V C -0.163 175.926 176.094 -0.009 0.000 1.025 244 V CA -0.834 61.462 62.300 -0.006 0.000 0.859 244 V CB 1.439 33.260 31.823 -0.004 0.000 0.988 244 V HN 0.981 nan 8.190 nan 0.000 0.431 245 R N 5.696 126.189 120.500 -0.012 0.000 2.215 245 R HA 0.673 5.013 4.340 0.000 0.000 0.336 245 R C -1.586 174.709 176.300 -0.007 0.000 0.996 245 R CA -0.411 55.679 56.100 -0.017 0.000 0.847 245 R CB 1.412 31.696 30.300 -0.027 0.000 1.127 245 R HN 0.639 nan 8.270 nan 0.000 0.465 246 V N 5.602 125.516 119.914 -0.000 0.000 2.465 246 V HA 0.333 4.453 4.120 0.000 0.000 0.279 246 V C -0.076 176.031 176.094 0.023 0.000 1.045 246 V CA -0.589 61.719 62.300 0.013 0.000 0.938 246 V CB 1.525 33.359 31.823 0.019 0.000 0.986 246 V HN 0.534 nan 8.190 nan 0.000 0.467 247 V N 3.764 123.696 119.914 0.029 0.000 2.715 247 V HA 0.413 4.533 4.120 0.000 0.000 0.310 247 V C -0.125 176.016 176.094 0.079 0.000 1.054 247 V CA -0.687 61.636 62.300 0.038 0.000 0.928 247 V CB 1.819 33.647 31.823 0.008 0.000 1.007 247 V HN 0.928 nan 8.190 nan 0.000 0.437 248 H N 4.414 123.480 119.070 -0.006 0.000 2.539 248 H HA 0.358 4.914 4.556 0.000 0.000 0.247 248 H C 0.814 176.141 175.328 -0.002 0.000 1.363 248 H CA -0.354 55.692 56.048 -0.003 0.000 1.371 248 H CB 0.768 30.530 29.762 0.001 0.000 1.438 248 H HN 0.684 nan 8.280 nan 0.000 0.523 249 L N 3.388 124.453 121.223 -0.263 0.000 2.095 249 L HA -0.260 4.080 4.340 0.000 0.000 0.229 249 L C -0.553 176.170 176.870 -0.246 0.000 1.097 249 L CA 1.838 56.549 54.840 -0.215 0.000 0.813 249 L CB -1.871 40.085 42.059 -0.172 0.000 0.907 249 L HN 0.471 nan 8.230 nan 0.000 0.445 250 P HA -0.161 nan 4.420 nan 0.000 0.218 250 P C 1.546 178.807 177.300 -0.066 0.000 1.148 250 P CA 2.098 65.060 63.100 -0.229 0.000 0.822 250 P CB -0.086 31.470 31.700 -0.240 0.000 0.784 251 T N -7.148 107.409 114.554 0.006 0.000 2.999 251 T HA 0.389 4.739 4.350 0.000 0.000 0.247 251 T C 1.629 176.371 174.700 0.070 0.000 1.012 251 T CA 0.756 62.926 62.100 0.117 0.000 1.048 251 T CB -0.159 68.863 68.868 0.257 0.000 1.020 251 T HN 0.178 nan 8.240 nan 0.000 0.478 252 G N 1.644 110.477 108.800 0.055 0.000 2.194 252 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 252 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 252 G C 0.106 175.039 174.900 0.055 0.000 0.987 252 G CA -0.066 45.054 45.100 0.034 0.000 0.635 252 G HN 0.670 nan 8.290 nan 0.000 0.520 253 I N 2.196 122.825 120.570 0.099 0.000 2.752 253 I HA 0.349 4.519 4.170 0.000 0.000 0.289 253 I C 1.058 177.217 176.117 0.070 0.000 1.197 253 I CA 1.567 62.915 61.300 0.080 0.000 1.432 253 I CB 0.866 38.914 38.000 0.079 0.000 1.359 253 I HN 0.348 nan 8.210 nan 0.000 0.571 254 T N 4.471 119.046 114.554 0.035 0.000 2.909 254 T HA 0.683 5.033 4.350 0.000 0.000 0.299 254 T C -0.965 173.736 174.700 0.002 0.000 1.073 254 T CA -0.646 61.465 62.100 0.017 0.000 0.999 254 T CB 1.808 70.671 68.868 -0.008 0.000 1.098 254 T HN 0.222 nan 8.240 nan 0.000 0.477 255 V N 3.468 123.383 119.914 0.000 0.000 2.525 255 V HA 0.585 4.705 4.120 0.000 0.000 0.299 255 V C 0.060 176.146 176.094 -0.012 0.000 1.034 255 V CA -0.721 61.579 62.300 0.001 0.000 0.863 255 V CB 1.987 33.819 31.823 0.014 0.000 0.999 255 V HN 1.157 nan 8.190 nan 0.000 0.423 256 T N 2.742 117.280 114.554 -0.026 0.000 2.925 256 T HA 0.580 4.930 4.350 0.000 0.000 0.285 256 T C -0.677 174.025 174.700 0.002 0.000 1.021 256 T CA -0.480 61.603 62.100 -0.027 0.000 1.042 256 T CB 1.591 70.419 68.868 -0.066 0.000 1.037 256 T HN 0.841 nan 8.240 nan 0.000 0.481 257 C N 3.424 122.726 119.300 0.003 0.000 2.887 257 C HA 0.378 4.838 4.460 0.000 0.000 0.379 257 C C -0.161 174.835 174.990 0.010 0.000 1.064 257 C CA -0.517 58.509 59.018 0.014 0.000 1.282 257 C CB -0.172 27.576 27.740 0.012 0.000 1.749 257 C HN 1.034 nan 8.230 nan 0.000 0.489 258 Q N 3.044 122.853 119.800 0.015 0.000 2.225 258 Q HA 0.154 4.494 4.340 0.000 0.000 0.259 258 Q C 1.328 177.336 176.000 0.013 0.000 0.872 258 Q CA -0.126 55.684 55.803 0.012 0.000 1.042 258 Q CB 0.512 29.257 28.738 0.012 0.000 1.142 258 Q HN 0.785 nan 8.270 nan 0.000 0.463 259 T N 0.273 114.835 114.554 0.014 0.000 2.607 259 T HA -0.149 4.201 4.350 0.000 0.000 0.267 259 T C 1.062 175.767 174.700 0.009 0.000 1.049 259 T CA 1.962 64.070 62.100 0.013 0.000 1.162 259 T CB -0.083 68.791 68.868 0.011 0.000 0.863 259 T HN 0.500 nan 8.240 nan 0.000 0.424 260 T N -0.442 114.116 114.554 0.006 0.000 2.768 260 T HA 0.486 4.836 4.350 0.000 0.000 0.268 260 T C 0.995 175.697 174.700 0.003 0.000 0.969 260 T CA -0.965 61.138 62.100 0.005 0.000 1.008 260 T CB 1.962 70.831 68.868 0.003 0.000 1.371 260 T HN -0.017 nan 8.240 nan 0.000 0.587 261 R N 0.671 121.172 120.500 0.002 0.000 2.057 261 R HA 0.040 4.380 4.340 0.000 0.000 0.224 261 R C 1.083 177.383 176.300 0.000 0.000 1.136 261 R CA 0.887 56.988 56.100 0.002 0.000 0.968 261 R CB -0.414 29.887 30.300 0.001 0.000 0.863 261 R HN 0.722 nan 8.270 nan 0.000 0.433 262 S N 2.434 118.134 115.700 -0.000 0.000 2.560 262 S HA -0.067 4.403 4.470 0.000 0.000 0.323 262 S C 1.001 175.600 174.600 -0.001 0.000 1.191 262 S CA -0.235 57.964 58.200 -0.001 0.000 1.231 262 S CB 1.071 64.270 63.200 -0.002 0.000 1.224 262 S HN 0.398 nan 8.310 nan 0.000 0.545 263 Q N 3.201 123.000 119.800 -0.001 0.000 2.389 263 Q HA -0.195 4.145 4.340 0.000 0.000 0.213 263 Q C 1.570 177.569 176.000 -0.002 0.000 0.989 263 Q CA 1.785 57.587 55.803 -0.002 0.000 0.891 263 Q CB -0.225 28.512 28.738 -0.002 0.000 0.923 263 Q HN 1.015 nan 8.270 nan 0.000 0.455 264 I N -2.906 117.662 120.570 -0.003 0.000 2.876 264 I HA -0.068 4.102 4.170 0.000 0.000 0.264 264 I C 1.446 177.561 176.117 -0.004 0.000 1.204 264 I CA 0.900 62.198 61.300 -0.003 0.000 1.485 264 I CB -0.533 37.465 38.000 -0.004 0.000 1.103 264 I HN 0.014 nan 8.210 nan 0.000 0.446 265 K N 1.268 121.666 120.400 -0.004 0.000 2.186 265 K HA -0.001 4.319 4.320 0.000 0.000 0.202 265 K C 1.757 178.354 176.600 -0.004 0.000 1.052 265 K CA 0.939 57.223 56.287 -0.004 0.000 0.965 265 K CB -0.049 32.449 32.500 -0.004 0.000 0.746 265 K HN 0.310 nan 8.250 nan 0.000 0.457 266 N N 1.384 120.083 118.700 -0.002 0.000 2.166 266 N HA -0.128 4.612 4.740 0.000 0.000 0.186 266 N C 1.351 176.860 175.510 -0.002 0.000 1.019 266 N CA 1.124 54.173 53.050 -0.001 0.000 0.856 266 N CB -0.018 38.469 38.487 0.001 0.000 0.993 266 N HN 0.140 nan 8.380 nan 0.000 0.426 267 K N 0.854 121.253 120.400 -0.002 0.000 2.097 267 K HA -0.129 4.191 4.320 0.000 0.000 0.206 267 K C 1.870 178.467 176.600 -0.004 0.000 1.049 267 K CA 0.869 57.155 56.287 -0.002 0.000 0.933 267 K CB -0.023 32.475 32.500 -0.002 0.000 0.717 267 K HN 0.353 nan 8.250 nan 0.000 0.442 268 E N 0.997 121.193 120.200 -0.007 0.000 2.051 268 E HA -0.232 4.118 4.350 0.000 0.000 0.192 268 E C 2.083 178.675 176.600 -0.013 0.000 0.991 268 E CA 1.007 57.401 56.400 -0.010 0.000 0.799 268 E CB -0.003 29.690 29.700 -0.011 0.000 0.748 268 E HN 0.099 nan 8.360 nan 0.000 0.449 269 L N 1.095 122.312 121.223 -0.010 0.000 1.994 269 L HA -0.101 4.239 4.340 0.000 0.000 0.208 269 L C 2.452 179.317 176.870 -0.009 0.000 1.071 269 L CA 2.273 57.106 54.840 -0.011 0.000 0.745 269 L CB -0.863 41.193 42.059 -0.005 0.000 0.892 269 L HN 0.220 nan 8.230 nan 0.000 0.431 270 A N -0.708 122.110 122.820 -0.003 0.000 1.958 270 A HA -0.243 4.077 4.320 0.000 0.000 0.221 270 A C 2.254 179.836 177.584 -0.005 0.000 1.178 270 A CA 2.374 54.411 52.037 0.000 0.000 0.642 270 A CB -0.980 18.021 19.000 0.002 0.000 0.816 270 A HN 0.539 nan 8.150 nan 0.000 0.453 271 L N -1.776 119.441 121.223 -0.009 0.000 2.270 271 L HA -0.033 4.307 4.340 0.000 0.000 0.210 271 L C 2.539 179.392 176.870 -0.029 0.000 1.104 271 L CA 1.132 55.963 54.840 -0.015 0.000 0.804 271 L CB -0.273 41.780 42.059 -0.011 0.000 0.937 271 L HN 0.347 nan 8.230 nan 0.000 0.450 272 K N 0.308 120.689 120.400 -0.031 0.000 2.062 272 K HA -0.131 4.189 4.320 0.000 0.000 0.205 272 K C 2.051 178.621 176.600 -0.050 0.000 1.051 272 K CA 1.163 57.422 56.287 -0.045 0.000 0.941 272 K CB 0.071 32.545 32.500 -0.042 0.000 0.719 272 K HN 0.062 nan 8.250 nan 0.000 0.440 273 I N 1.438 121.988 120.570 -0.034 0.000 2.133 273 I HA -0.287 3.883 4.170 0.000 0.000 0.238 273 I C 2.178 178.277 176.117 -0.030 0.000 1.074 273 I CA 0.980 62.263 61.300 -0.028 0.000 1.342 273 I CB -0.417 37.580 38.000 -0.004 0.000 1.053 273 I HN 0.198 nan 8.210 nan 0.000 0.404 274 L N 0.541 121.749 121.223 -0.025 0.000 2.021 274 L HA -0.356 3.984 4.340 0.000 0.000 0.215 274 L C 2.520 179.352 176.870 -0.064 0.000 1.074 274 L CA 2.080 56.899 54.840 -0.036 0.000 0.760 274 L CB -0.523 41.518 42.059 -0.029 0.000 0.889 274 L HN 0.307 nan 8.230 nan 0.000 0.433 275 K N -0.434 119.928 120.400 -0.065 0.000 2.009 275 K HA -0.188 4.132 4.320 0.000 0.000 0.210 275 K C 2.070 178.642 176.600 -0.047 0.000 1.049 275 K CA 1.716 57.961 56.287 -0.071 0.000 0.929 275 K CB -0.297 32.160 32.500 -0.071 0.000 0.714 275 K HN 0.492 nan 8.250 nan 0.000 0.440 276 A N 1.217 124.001 122.820 -0.060 0.000 2.019 276 A HA -0.171 4.149 4.320 0.000 0.000 0.219 276 A C 1.928 179.520 177.584 0.013 0.000 1.164 276 A CA 1.314 53.321 52.037 -0.050 0.000 0.644 276 A CB -0.336 18.604 19.000 -0.100 0.000 0.805 276 A HN 0.231 nan 8.150 nan 0.000 0.449 277 R N -0.883 119.612 120.500 -0.008 0.000 2.119 277 R HA 0.122 4.462 4.340 0.000 0.000 0.222 277 R C 1.859 178.154 176.300 -0.008 0.000 1.088 277 R CA 0.934 57.032 56.100 -0.003 0.000 0.984 277 R CB -0.322 29.975 30.300 -0.005 0.000 0.884 277 R HN 0.493 nan 8.270 nan 0.000 0.447 278 L N -0.720 120.487 121.223 -0.028 0.000 2.072 278 L HA -0.156 4.184 4.340 0.000 0.000 0.205 278 L C 2.304 179.174 176.870 -0.001 0.000 1.079 278 L CA 1.039 55.849 54.840 -0.050 0.000 0.752 278 L CB -0.489 41.493 42.059 -0.128 0.000 0.906 278 L HN 0.130 nan 8.230 nan 0.000 0.436 279 Y N 1.247 121.491 120.300 -0.093 0.000 2.256 279 Y HA -0.323 4.227 4.550 0.000 0.000 0.288 279 Y C 2.545 178.400 175.900 -0.074 0.000 1.155 279 Y CA 2.076 60.125 58.100 -0.085 0.000 1.203 279 Y CB 0.014 38.404 38.460 -0.117 0.000 0.980 279 Y HN 0.226 nan 8.280 nan 0.000 0.530 280 E N 0.241 120.422 120.200 -0.032 0.000 2.076 280 E HA -0.154 4.196 4.350 0.000 0.000 0.190 280 E C 2.176 178.721 176.600 -0.092 0.000 0.979 280 E CA 1.313 57.664 56.400 -0.082 0.000 0.807 280 E CB -0.756 28.938 29.700 -0.011 0.000 0.761 280 E HN 0.580 nan 8.360 nan 0.000 0.454 281 L N 0.419 121.608 121.223 -0.057 0.000 2.079 281 L HA -0.203 4.137 4.340 0.000 0.000 0.210 281 L C 2.215 179.044 176.870 -0.069 0.000 1.081 281 L CA 1.450 56.264 54.840 -0.044 0.000 0.752 281 L CB -0.174 41.872 42.059 -0.023 0.000 0.896 281 L HN 0.197 nan 8.230 nan 0.000 0.433 282 E N -0.183 119.948 120.200 -0.115 0.000 2.006 282 E HA -0.264 4.086 4.350 0.000 0.000 0.192 282 E C 2.119 178.628 176.600 -0.152 0.000 0.993 282 E CA 1.157 57.478 56.400 -0.133 0.000 0.808 282 E CB -0.353 29.242 29.700 -0.175 0.000 0.764 282 E HN 0.387 nan 8.360 nan 0.000 0.449 283 R N 1.289 121.642 120.500 -0.246 0.000 2.113 283 R HA -0.233 4.107 4.340 0.000 0.000 0.244 283 R C 2.364 178.609 176.300 -0.091 0.000 1.142 283 R CA 2.347 58.337 56.100 -0.185 0.000 0.953 283 R CB -0.256 29.910 30.300 -0.223 0.000 0.860 283 R HN 0.023 nan 8.270 nan 0.000 0.438 284 K N 0.656 121.012 120.400 -0.075 0.000 2.074 284 K HA -0.238 4.082 4.320 0.000 0.000 0.209 284 K C 2.175 178.758 176.600 -0.027 0.000 1.048 284 K CA 2.139 58.406 56.287 -0.033 0.000 0.926 284 K CB -0.134 32.354 32.500 -0.020 0.000 0.713 284 K HN 0.157 nan 8.250 nan 0.000 0.444 285 K N 0.565 120.944 120.400 -0.036 0.000 2.062 285 K HA -0.127 4.193 4.320 0.000 0.000 0.205 285 K C 2.148 178.733 176.600 -0.025 0.000 1.051 285 K CA 1.015 57.288 56.287 -0.024 0.000 0.941 285 K CB -0.045 32.441 32.500 -0.024 0.000 0.719 285 K HN 0.042 nan 8.250 nan 0.000 0.440 286 R N 0.271 120.748 120.500 -0.039 0.000 2.377 286 R HA -0.069 4.271 4.340 0.000 0.000 0.207 286 R C 0.819 177.107 176.300 -0.020 0.000 1.075 286 R CA 0.990 57.071 56.100 -0.032 0.000 1.035 286 R CB 0.258 30.529 30.300 -0.048 0.000 0.857 286 R HN 0.236 nan 8.270 nan 0.000 0.475 287 E N -0.479 119.711 120.200 -0.017 0.000 2.434 287 E HA -0.017 4.333 4.350 0.000 0.000 0.207 287 E C 1.031 177.630 176.600 -0.002 0.000 0.929 287 E CA 0.131 56.527 56.400 -0.007 0.000 1.001 287 E CB 0.425 30.123 29.700 -0.004 0.000 1.016 287 E HN 0.317 nan 8.360 nan 0.000 0.502 288 E N 1.125 121.323 120.200 -0.003 0.000 2.409 288 E HA -0.113 4.237 4.350 0.000 0.000 0.198 288 E C 1.442 178.042 176.600 0.000 0.000 1.024 288 E CA 0.511 56.912 56.400 0.000 0.000 0.861 288 E CB 0.235 29.935 29.700 0.000 0.000 0.788 288 E HN 0.408 nan 8.360 nan 0.000 0.521 289 E N 0.282 120.481 120.200 -0.002 0.000 2.014 289 E HA -0.057 4.293 4.350 0.000 0.000 0.190 289 E C 1.713 178.314 176.600 0.000 0.000 0.980 289 E CA 0.198 56.598 56.400 -0.001 0.000 0.807 289 E CB 0.041 29.739 29.700 -0.003 0.000 0.770 289 E HN 0.014 nan 8.360 nan 0.000 0.451 290 L N 1.469 122.692 121.223 0.001 0.000 2.556 290 L HA -0.204 4.136 4.340 0.000 0.000 0.230 290 L C 1.783 178.654 176.870 0.002 0.000 1.163 290 L CA 1.454 56.296 54.840 0.002 0.000 0.819 290 L CB -0.253 41.808 42.059 0.003 0.000 0.939 290 L HN 0.030 nan 8.230 nan 0.000 0.452 291 K N -1.273 119.129 120.400 0.002 0.000 2.186 291 K HA 0.044 4.364 4.320 0.000 0.000 0.202 291 K C 2.238 178.840 176.600 0.002 0.000 1.052 291 K CA 0.841 57.130 56.287 0.003 0.000 0.965 291 K CB -0.146 32.356 32.500 0.004 0.000 0.746 291 K HN 0.310 nan 8.250 nan 0.000 0.457 292 A N 1.712 124.534 122.820 0.002 0.000 1.883 292 A HA -0.119 4.201 4.320 0.000 0.000 0.217 292 A C 1.256 178.841 177.584 0.002 0.000 1.186 292 A CA 0.951 52.989 52.037 0.002 0.000 0.624 292 A CB -0.484 18.517 19.000 0.002 0.000 0.822 292 A HN 0.220 nan 8.150 nan 0.000 0.444 293 L N 0.857 122.081 121.223 0.002 0.000 2.462 293 L HA 0.149 4.489 4.340 0.000 0.000 0.283 293 L C -0.236 176.636 176.870 0.002 0.000 1.166 293 L CA -0.205 54.637 54.840 0.002 0.000 0.964 293 L CB -0.326 41.734 42.059 0.003 0.000 1.294 293 L HN 0.459 nan 8.230 nan 0.000 0.449 294 R N 2.881 123.382 120.500 0.002 0.000 2.994 294 R HA -0.149 4.191 4.340 0.000 0.000 0.267 294 R C 0.033 176.334 176.300 0.001 0.000 0.914 294 R CA 0.540 56.641 56.100 0.001 0.000 0.668 294 R CB -1.574 28.727 30.300 0.001 0.000 1.524 294 R HN 0.875 nan 8.270 nan 0.000 0.478 295 G N 0.656 109.457 108.800 0.001 0.000 3.411 295 G HA2 0.175 4.135 3.960 0.000 0.000 0.298 295 G HA3 0.175 4.135 3.960 0.000 0.000 0.298 295 G C -0.159 174.742 174.900 0.002 0.000 3.379 295 G CA -0.238 44.863 45.100 0.002 0.000 0.608 295 G HN 0.344 nan 8.290 nan 0.000 0.292 296 E N 1.354 121.554 120.200 0.001 0.000 2.447 296 E HA 0.311 4.661 4.350 0.000 0.000 0.204 296 E C 0.581 177.181 176.600 0.001 0.000 0.977 296 E CA 0.338 56.739 56.400 0.001 0.000 0.950 296 E CB 0.637 30.337 29.700 0.000 0.000 0.975 296 E HN 0.351 nan 8.360 nan 0.000 0.496 297 V N 0.079 119.993 119.914 0.001 0.000 3.344 297 V HA 0.372 4.492 4.120 0.000 0.000 0.301 297 V C 0.167 176.263 176.094 0.003 0.000 1.286 297 V CA -1.057 61.244 62.300 0.001 0.000 1.028 297 V CB 1.165 32.988 31.823 -0.001 0.000 1.223 297 V HN 0.010 nan 8.190 nan 0.000 0.478 298 R N 1.621 122.123 120.500 0.003 0.000 2.438 298 R HA 0.298 4.638 4.340 0.000 0.000 0.287 298 R C -1.672 174.634 176.300 0.009 0.000 1.077 298 R CA -0.944 55.160 56.100 0.007 0.000 1.034 298 R CB 1.052 31.355 30.300 0.005 0.000 0.993 298 R HN 0.655 nan 8.270 nan 0.000 0.459 299 P HA 0.046 nan 4.420 nan 0.000 0.251 299 P C 0.061 177.374 177.300 0.022 0.000 1.289 299 P CA 0.329 63.437 63.100 0.014 0.000 0.676 299 P CB 0.126 31.836 31.700 0.016 0.000 1.294 300 I N -2.278 118.312 120.570 0.033 0.000 2.595 300 I HA 0.510 4.680 4.170 0.000 0.000 0.275 300 I C -0.864 175.320 176.117 0.112 0.000 1.092 300 I CA -0.753 60.581 61.300 0.057 0.000 1.145 300 I CB 0.641 38.656 38.000 0.024 0.000 1.276 300 I HN 0.137 nan 8.210 nan 0.000 0.497 301 E N 4.953 125.223 120.200 0.118 0.000 2.222 301 E HA 0.360 4.710 4.350 0.000 0.000 0.267 301 E C -1.634 175.088 176.600 0.203 0.000 0.884 301 E CA -0.662 55.837 56.400 0.165 0.000 0.764 301 E CB 2.708 32.470 29.700 0.104 0.000 1.169 301 E HN 0.567 nan 8.360 nan 0.000 0.413 302 W N 3.470 124.828 121.300 0.096 0.000 2.291 302 W HA 0.346 5.006 4.660 0.000 0.000 0.312 302 W C 0.340 176.887 176.519 0.046 0.000 1.061 302 W CA -0.517 56.879 57.345 0.085 0.000 1.296 302 W CB 1.389 30.919 29.460 0.116 0.000 1.223 302 W HN 0.835 nan 8.180 nan 0.000 0.421 303 G N 3.048 111.842 108.800 -0.009 0.000 2.417 303 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 303 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 303 G C 0.881 175.841 174.900 0.100 0.000 1.187 303 G CA 0.882 46.003 45.100 0.035 0.000 0.804 303 G HN 0.483 nan 8.290 nan 0.000 0.534 304 S N 0.340 116.071 115.700 0.052 0.000 2.596 304 S HA 0.345 4.815 4.470 0.000 0.000 0.262 304 S C 0.096 174.919 174.600 0.372 0.000 1.218 304 S CA -0.488 57.794 58.200 0.138 0.000 0.998 304 S CB 0.267 63.496 63.200 0.048 0.000 1.060 304 S HN 0.323 nan 8.310 nan 0.000 0.552 305 Q N 0.683 120.691 119.800 0.347 0.000 2.315 305 Q HA 0.270 4.610 4.340 0.000 0.000 0.289 305 Q C 1.003 177.188 176.000 0.307 0.000 1.044 305 Q CA 0.476 56.486 55.803 0.344 0.000 0.920 305 Q CB -0.470 28.504 28.738 0.393 0.000 1.214 305 Q HN 0.719 nan 8.270 nan 0.000 0.392 306 I N -1.832 118.727 120.570 -0.018 0.000 2.716 306 I HA 0.121 4.291 4.170 0.000 0.000 0.259 306 I C 0.744 176.754 176.117 -0.178 0.000 1.172 306 I CA 0.593 61.667 61.300 -0.377 0.000 1.478 306 I CB 0.196 37.861 38.000 -0.558 0.000 1.104 306 I HN 0.466 nan 8.210 nan 0.000 0.439 307 R N 0.550 121.008 120.500 -0.070 0.000 2.698 307 R HA 0.571 4.911 4.340 0.000 0.000 0.275 307 R C -1.494 174.840 176.300 0.057 0.000 1.001 307 R CA -0.496 55.525 56.100 -0.133 0.000 0.896 307 R CB 2.343 32.489 30.300 -0.256 0.000 1.218 307 R HN 0.095 nan 8.270 nan 0.000 0.462 308 S N 2.087 117.688 115.700 -0.164 0.000 2.500 308 S HA 0.479 4.949 4.470 0.000 0.000 0.301 308 S C -1.667 172.794 174.600 -0.232 0.000 1.092 308 S CA -0.409 57.802 58.200 0.018 0.000 1.030 308 S CB 0.952 64.252 63.200 0.167 0.000 1.031 308 S HN 0.435 nan 8.310 nan 0.000 0.483 309 Y N 1.454 121.646 120.300 -0.180 0.000 2.842 309 Y HA 0.428 4.978 4.550 0.000 0.000 0.334 309 Y C 0.022 175.669 175.900 -0.421 0.000 1.019 309 Y CA -0.873 57.065 58.100 -0.269 0.000 1.258 309 Y CB 0.935 39.288 38.460 -0.178 0.000 1.106 309 Y HN 0.389 nan 8.280 nan 0.000 0.545 310 V N 5.458 125.093 119.914 -0.465 0.000 2.294 310 V HA 0.269 4.389 4.120 0.000 0.000 0.272 310 V C 0.388 176.236 176.094 -0.411 0.000 1.027 310 V CA -0.224 61.793 62.300 -0.470 0.000 0.823 310 V CB 0.179 31.692 31.823 -0.516 0.000 1.030 310 V HN 0.876 nan 8.190 nan 0.000 0.457 311 L N 3.717 124.789 121.223 -0.251 0.000 2.141 311 L HA 0.006 4.346 4.340 0.000 0.000 0.209 311 L C 1.995 178.805 176.870 -0.100 0.000 1.094 311 L CA 1.578 56.322 54.840 -0.159 0.000 0.763 311 L CB -0.492 41.479 42.059 -0.147 0.000 0.908 311 L HN 0.756 nan 8.230 nan 0.000 0.437 312 D N -0.363 119.982 120.400 -0.092 0.000 2.363 312 D HA -0.128 4.512 4.640 0.000 0.000 0.220 312 D C 1.344 177.645 176.300 0.002 0.000 0.994 312 D CA 0.708 54.683 54.000 -0.042 0.000 0.890 312 D CB -0.069 40.708 40.800 -0.037 0.000 0.906 312 D HN 0.231 nan 8.370 nan 0.000 0.530 313 K N -0.372 120.036 120.400 0.013 0.000 2.447 313 K HA 0.212 4.532 4.320 0.000 0.000 0.205 313 K C -0.506 176.218 176.600 0.207 0.000 1.059 313 K CA -0.325 56.042 56.287 0.134 0.000 1.065 313 K CB 0.087 32.736 32.500 0.250 0.000 0.885 313 K HN -0.018 nan 8.250 nan 0.000 0.545 314 N N 1.095 119.840 118.700 0.073 0.000 2.714 314 N HA -0.240 4.500 4.740 0.000 0.000 0.253 314 N C -1.410 174.196 175.510 0.160 0.000 1.024 314 N CA 0.809 53.917 53.050 0.096 0.000 0.726 314 N CB -1.094 37.477 38.487 0.141 0.000 0.908 314 N HN 0.377 nan 8.380 nan 0.000 0.542 315 Y N -4.219 116.031 120.300 -0.084 0.000 2.624 315 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 315 Y C -1.349 174.435 175.900 -0.193 0.000 1.155 315 Y CA -1.169 56.803 58.100 -0.214 0.000 1.046 315 Y CB 1.129 39.382 38.460 -0.344 0.000 1.316 315 Y HN -0.189 nan 8.280 nan 0.000 0.457 316 V N 2.701 122.515 119.914 -0.167 0.000 2.540 316 V HA 0.616 4.736 4.120 0.000 0.000 0.302 316 V C -1.098 174.854 176.094 -0.237 0.000 1.035 316 V CA -0.694 61.401 62.300 -0.341 0.000 0.873 316 V CB 1.798 33.384 31.823 -0.394 0.000 0.992 316 V HN 0.730 nan 8.190 nan 0.000 0.428 317 K N 3.440 123.650 120.400 -0.317 0.000 2.613 317 K HA 0.338 4.658 4.320 0.000 0.000 0.248 317 K C -0.899 175.359 176.600 -0.569 0.000 0.959 317 K CA -0.375 55.724 56.287 -0.313 0.000 0.855 317 K CB 1.413 33.840 32.500 -0.122 0.000 1.143 317 K HN 0.629 nan 8.250 nan 0.000 0.437 318 D N 3.853 123.991 120.400 -0.438 0.000 2.352 318 D HA 0.031 4.671 4.640 0.000 0.000 0.245 318 D C 0.282 176.340 176.300 -0.403 0.000 1.224 318 D CA -0.047 53.686 54.000 -0.445 0.000 0.879 318 D CB 0.643 41.234 40.800 -0.349 0.000 1.057 318 D HN 0.681 nan 8.370 nan 0.000 0.491 319 H N 3.351 122.297 119.070 -0.208 0.000 2.545 319 H HA -0.015 4.541 4.556 0.000 0.000 0.282 319 H C 1.417 176.599 175.328 -0.244 0.000 1.020 319 H CA 0.694 56.690 56.048 -0.087 0.000 1.243 319 H CB 0.670 30.519 29.762 0.145 0.000 1.377 319 H HN 0.427 nan 8.280 nan 0.000 0.581 320 R N -0.448 119.679 120.500 -0.621 0.000 2.062 320 R HA 0.011 4.351 4.340 0.000 0.000 0.218 320 R C 2.392 178.295 176.300 -0.662 0.000 1.161 320 R CA 1.040 56.521 56.100 -1.031 0.000 0.994 320 R CB -0.313 28.781 30.300 -2.010 0.000 0.888 320 R HN -0.012 nan 8.270 nan 0.000 0.442 321 T N -0.992 113.201 114.554 -0.601 0.000 2.904 321 T HA 0.024 4.374 4.350 0.000 0.000 0.267 321 T C 1.286 175.926 174.700 -0.101 0.000 1.059 321 T CA 1.524 63.467 62.100 -0.261 0.000 1.137 321 T CB -0.151 68.576 68.868 -0.236 0.000 0.879 321 T HN 0.651 nan 8.240 nan 0.000 0.467 322 G N 0.515 109.236 108.800 -0.132 0.000 2.217 322 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 322 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 322 G C 0.212 175.067 174.900 -0.075 0.000 0.990 322 G CA 0.148 45.212 45.100 -0.059 0.000 0.627 322 G HN 0.578 nan 8.290 nan 0.000 0.522 323 L N 1.410 122.577 121.223 -0.094 0.000 2.584 323 L HA 0.508 4.848 4.340 0.000 0.000 0.272 323 L C 0.750 177.552 176.870 -0.113 0.000 1.195 323 L CA 0.284 55.077 54.840 -0.078 0.000 0.920 323 L CB 0.539 42.553 42.059 -0.074 0.000 1.173 323 L HN 0.539 nan 8.230 nan 0.000 0.489 324 M N 6.401 125.946 119.600 -0.090 0.000 2.243 324 M HA 0.482 4.962 4.480 0.000 0.000 0.324 324 M C -1.277 174.956 176.300 -0.111 0.000 1.031 324 M CA -0.263 54.962 55.300 -0.125 0.000 0.949 324 M CB 1.446 33.958 32.600 -0.147 0.000 1.615 324 M HN 0.446 nan 8.290 nan 0.000 0.430 325 R N 2.452 122.870 120.500 -0.135 0.000 2.562 325 R HA 0.336 4.676 4.340 0.000 0.000 0.298 325 R C -0.530 175.687 176.300 -0.139 0.000 0.961 325 R CA -0.717 55.332 56.100 -0.086 0.000 0.881 325 R CB 1.225 31.488 30.300 -0.061 0.000 1.159 325 R HN 0.882 nan 8.270 nan 0.000 0.450 326 H N 0.064 119.153 119.070 0.031 0.000 2.539 326 H HA 0.022 4.578 4.556 0.000 0.000 0.269 326 H C -0.318 175.032 175.328 0.037 0.000 0.980 326 H CA 0.299 56.377 56.048 0.049 0.000 1.152 326 H CB 0.439 30.222 29.762 0.034 0.000 1.407 326 H HN 0.472 nan 8.280 nan 0.000 0.564 327 D N -0.393 120.065 120.400 0.097 0.000 2.863 327 D HA 0.047 4.687 4.640 0.000 0.000 0.323 327 D C -2.092 174.230 176.300 0.037 0.000 1.286 327 D CA -1.817 52.223 54.000 0.066 0.000 0.921 327 D CB 0.796 41.631 40.800 0.059 0.000 1.024 327 D HN 0.168 nan 8.370 nan 0.000 0.505 328 P HA -0.227 nan 4.420 nan 0.000 0.218 328 P C 1.381 178.713 177.300 0.053 0.000 1.146 328 P CA 1.204 64.323 63.100 0.032 0.000 0.813 328 P CB 0.323 32.028 31.700 0.009 0.000 0.778 329 E N 0.114 120.335 120.200 0.036 0.000 2.204 329 E HA -0.177 4.173 4.350 0.000 0.000 0.195 329 E C 1.322 177.940 176.600 0.030 0.000 0.990 329 E CA 1.045 57.463 56.400 0.030 0.000 0.821 329 E CB -0.901 28.811 29.700 0.020 0.000 0.750 329 E HN 0.257 nan 8.360 nan 0.000 0.477 330 N N 0.898 119.617 118.700 0.032 0.000 2.305 330 N HA -0.031 4.709 4.740 0.000 0.000 0.179 330 N C 2.142 177.671 175.510 0.032 0.000 1.019 330 N CA 0.996 54.063 53.050 0.029 0.000 0.869 330 N CB -0.231 38.275 38.487 0.030 0.000 1.000 330 N HN 0.030 nan 8.380 nan 0.000 0.431 331 V N 2.178 122.115 119.914 0.038 0.000 2.287 331 V HA -0.170 3.950 4.120 0.000 0.000 0.248 331 V C 2.265 178.387 176.094 0.047 0.000 1.053 331 V CA 1.301 63.626 62.300 0.042 0.000 1.027 331 V CB -0.481 31.374 31.823 0.053 0.000 0.646 331 V HN 0.262 nan 8.190 nan 0.000 0.447 332 L N -0.067 121.197 121.223 0.069 0.000 2.549 332 L HA -0.113 4.227 4.340 0.000 0.000 0.229 332 L C 1.613 178.475 176.870 -0.014 0.000 1.158 332 L CA 1.312 56.172 54.840 0.033 0.000 0.842 332 L CB -0.310 41.789 42.059 0.067 0.000 0.952 332 L HN 0.440 nan 8.230 nan 0.000 0.452 333 D N -1.166 119.235 120.400 0.002 0.000 2.440 333 D HA 0.189 4.829 4.640 0.000 0.000 0.216 333 D C 1.224 177.530 176.300 0.010 0.000 1.150 333 D CA 0.688 54.687 54.000 -0.001 0.000 0.832 333 D CB 0.605 41.409 40.800 0.006 0.000 0.992 333 D HN 0.175 nan 8.370 nan 0.000 0.502 334 G N 0.836 109.651 108.800 0.024 0.000 2.352 334 G HA2 -0.241 3.719 3.960 0.000 0.000 0.204 334 G HA3 -0.241 3.719 3.960 0.000 0.000 0.204 334 G C 0.184 175.173 174.900 0.149 0.000 1.004 334 G CA -0.128 45.030 45.100 0.097 0.000 0.648 334 G HN 0.391 nan 8.290 nan 0.000 0.491 335 D N 1.693 122.141 120.400 0.080 0.000 2.429 335 D HA 0.370 5.010 4.640 0.000 0.000 0.253 335 D C 1.566 177.905 176.300 0.065 0.000 1.294 335 D CA 0.147 54.196 54.000 0.082 0.000 1.063 335 D CB -0.432 40.398 40.800 0.050 0.000 1.096 335 D HN 0.358 nan 8.370 nan 0.000 0.516 336 L N 2.460 123.739 121.223 0.093 0.000 2.638 336 L HA 0.046 4.386 4.340 0.000 0.000 0.232 336 L C 2.034 178.855 176.870 -0.082 0.000 1.099 336 L CA -0.364 54.449 54.840 -0.046 0.000 0.883 336 L CB -0.171 41.734 42.059 -0.255 0.000 1.136 336 L HN 0.322 nan 8.230 nan 0.000 0.492 337 M N 1.042 120.644 119.600 0.004 0.000 2.116 337 M HA -0.254 4.226 4.480 0.000 0.000 0.255 337 M C 1.966 178.207 176.300 -0.098 0.000 1.075 337 M CA 2.045 57.290 55.300 -0.092 0.000 1.087 337 M CB -1.011 31.625 32.600 0.062 0.000 1.340 337 M HN 0.419 nan 8.290 nan 0.000 0.402 338 D N -0.498 119.932 120.400 0.050 0.000 2.269 338 D HA -0.126 4.514 4.640 0.000 0.000 0.208 338 D C 2.112 178.439 176.300 0.044 0.000 0.963 338 D CA 0.914 54.989 54.000 0.125 0.000 0.864 338 D CB -0.736 40.137 40.800 0.121 0.000 0.936 338 D HN 0.380 nan 8.370 nan 0.000 0.505 339 L N -0.184 121.009 121.223 -0.049 0.000 2.179 339 L HA 0.060 4.400 4.340 0.000 0.000 0.208 339 L C 2.630 179.423 176.870 -0.129 0.000 1.096 339 L CA 0.349 55.134 54.840 -0.092 0.000 0.779 339 L CB -0.081 41.906 42.059 -0.121 0.000 0.922 339 L HN -0.043 nan 8.230 nan 0.000 0.443 340 I N -1.315 119.126 120.570 -0.215 0.000 2.141 340 I HA -0.279 3.891 4.170 0.000 0.000 0.236 340 I C 2.264 178.242 176.117 -0.232 0.000 1.071 340 I CA 1.666 62.778 61.300 -0.313 0.000 1.345 340 I CB -0.408 37.280 38.000 -0.521 0.000 1.066 340 I HN 0.267 nan 8.210 nan 0.000 0.406 341 W N 0.891 122.174 121.300 -0.030 0.000 2.290 341 W HA -0.321 4.339 4.660 0.000 0.000 0.311 341 W C 2.728 179.272 176.519 0.041 0.000 1.238 341 W CA 0.954 58.293 57.345 -0.009 0.000 1.255 341 W CB -0.442 29.026 29.460 0.013 0.000 1.145 341 W HN 0.172 nan 8.180 nan 0.000 0.506 342 A N 0.310 123.277 122.820 0.245 0.000 1.969 342 A HA -0.037 4.283 4.320 0.000 0.000 0.218 342 A C 2.175 179.836 177.584 0.128 0.000 1.169 342 A CA 1.843 53.986 52.037 0.176 0.000 0.635 342 A CB -1.375 17.679 19.000 0.090 0.000 0.810 342 A HN 0.340 nan 8.150 nan 0.000 0.445 343 G N -0.315 108.511 108.800 0.043 0.000 2.394 343 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 343 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 343 G C 1.533 176.516 174.900 0.138 0.000 1.165 343 G CA 0.805 45.918 45.100 0.021 0.000 0.784 343 G HN 0.406 nan 8.290 nan 0.000 0.535 344 L N 0.289 121.574 121.223 0.103 0.000 2.042 344 L HA -0.114 4.226 4.340 0.000 0.000 0.210 344 L C 2.927 179.895 176.870 0.163 0.000 1.076 344 L CA 1.506 56.420 54.840 0.125 0.000 0.749 344 L CB -0.437 41.744 42.059 0.204 0.000 0.893 344 L HN 0.321 nan 8.230 nan 0.000 0.432 345 E N -1.007 119.318 120.200 0.209 0.000 2.106 345 E HA -0.274 4.076 4.350 0.000 0.000 0.192 345 E C 1.898 178.625 176.600 0.211 0.000 0.984 345 E CA 1.453 57.969 56.400 0.194 0.000 0.806 345 E CB -0.252 29.592 29.700 0.239 0.000 0.750 345 E HN 0.538 nan 8.360 nan 0.000 0.458 346 W N 2.235 123.551 121.300 0.027 0.000 2.374 346 W HA -0.116 4.544 4.660 0.000 0.000 0.288 346 W C 1.750 178.261 176.519 -0.012 0.000 1.218 346 W CA 1.172 58.521 57.345 0.006 0.000 1.245 346 W CB 0.244 29.687 29.460 -0.028 0.000 1.126 346 W HN -0.161 nan 8.180 nan 0.000 0.545 347 K N -0.242 120.256 120.400 0.163 0.000 2.076 347 K HA -0.032 4.288 4.320 0.000 0.000 0.204 347 K C 2.282 178.800 176.600 -0.137 0.000 1.051 347 K CA 1.055 57.301 56.287 -0.068 0.000 0.949 347 K CB -0.473 32.033 32.500 0.010 0.000 0.726 347 K HN 0.159 nan 8.250 nan 0.000 0.443 348 A N 1.383 124.177 122.820 -0.043 0.000 1.835 348 A HA -0.109 4.211 4.320 0.000 0.000 0.215 348 A C 2.356 179.907 177.584 -0.056 0.000 1.199 348 A CA 1.941 53.967 52.037 -0.018 0.000 0.615 348 A CB -1.526 17.500 19.000 0.044 0.000 0.838 348 A HN 0.403 nan 8.150 nan 0.000 0.444 349 G N -0.002 108.768 108.800 -0.050 0.000 2.833 349 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 349 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 349 G C 0.957 175.768 174.900 -0.148 0.000 1.110 349 G CA 1.098 46.154 45.100 -0.073 0.000 0.715 349 G HN 0.826 nan 8.290 nan 0.000 0.598 350 R N -1.210 119.169 120.500 -0.202 0.000 2.701 350 R HA 0.537 4.877 4.340 0.000 0.000 0.281 350 R C -0.097 176.115 176.300 -0.145 0.000 1.367 350 R CA -0.656 55.314 56.100 -0.217 0.000 1.510 350 R CB 0.374 30.442 30.300 -0.387 0.000 1.306 350 R HN 0.145 nan 8.270 nan 0.000 0.682 351 R N 0.000 120.450 120.500 -0.083 0.000 2.786 351 R HA 0.000 4.340 4.340 0.000 0.000 0.208 351 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 351 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 351 R HN 0.000 nan 8.270 nan 0.000 0.535