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 1xva_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N 2.182 122.589 120.400 0.011 0.000 2.295 2 D HA 0.592 5.232 4.640 0.000 0.000 0.248 2 D C -0.024 176.288 176.300 0.021 0.000 1.154 2 D CA 0.356 54.364 54.000 0.014 0.000 0.857 2 D CB 1.370 42.177 40.800 0.012 0.000 1.117 2 D HN 0.561 nan 8.370 nan 0.000 0.468 3 S N 0.903 116.619 115.700 0.027 0.000 2.585 3 S HA 0.537 5.007 4.470 0.000 0.000 0.277 3 S C -0.127 174.505 174.600 0.053 0.000 1.241 3 S CA -0.850 57.376 58.200 0.044 0.000 1.041 3 S CB 1.417 64.649 63.200 0.054 0.000 0.987 3 S HN 0.168 nan 8.310 nan 0.000 0.512 4 V N 3.050 123.005 119.914 0.068 0.000 2.555 4 V HA 0.406 4.526 4.120 0.000 0.000 0.302 4 V C -1.240 174.946 176.094 0.152 0.000 1.038 4 V CA -0.762 61.591 62.300 0.088 0.000 0.887 4 V CB 1.339 33.198 31.823 0.061 0.000 0.991 4 V HN 0.851 nan 8.190 nan 0.000 0.434 5 Y N 5.177 125.477 120.300 0.001 0.000 2.328 5 Y HA 0.623 5.173 4.550 0.000 0.000 0.333 5 Y C 0.209 176.108 175.900 -0.002 0.000 0.958 5 Y CA -0.868 57.231 58.100 -0.001 0.000 1.167 5 Y CB 1.049 39.507 38.460 -0.003 0.000 1.151 5 Y HN 0.595 nan 8.280 nan 0.000 0.470 6 R N 3.545 124.074 120.500 0.049 0.000 2.457 6 R HA 0.250 4.590 4.340 0.000 0.000 0.284 6 R C 0.908 177.179 176.300 -0.047 0.000 1.024 6 R CA -0.312 55.809 56.100 0.035 0.000 1.025 6 R CB 1.332 31.622 30.300 -0.017 0.000 1.063 6 R HN 0.765 nan 8.270 nan 0.000 0.493 7 T N 1.838 116.415 114.554 0.039 0.000 2.720 7 T HA -0.160 4.190 4.350 0.000 0.000 0.268 7 T C 0.441 175.103 174.700 -0.064 0.000 1.037 7 T CA 1.552 63.661 62.100 0.016 0.000 1.144 7 T CB -0.023 68.866 68.868 0.036 0.000 0.864 7 T HN 0.587 nan 8.240 nan 0.000 0.444 8 R N -0.545 119.914 120.500 -0.069 0.000 2.680 8 R HA 0.600 4.940 4.340 0.000 0.000 0.269 8 R C -1.142 175.117 176.300 -0.069 0.000 1.026 8 R CA -0.762 55.292 56.100 -0.077 0.000 0.889 8 R CB 1.053 31.315 30.300 -0.064 0.000 1.241 8 R HN -0.153 nan 8.270 nan 0.000 0.463 9 S N 1.685 117.345 115.700 -0.067 0.000 2.560 9 S HA 0.076 4.546 4.470 0.000 0.000 0.284 9 S C 0.205 174.783 174.600 -0.037 0.000 1.327 9 S CA -0.514 57.656 58.200 -0.050 0.000 1.055 9 S CB 0.207 63.379 63.200 -0.047 0.000 0.868 9 S HN 0.294 nan 8.310 nan 0.000 0.506 10 L N 2.958 124.171 121.223 -0.017 0.000 2.584 10 L HA 0.280 4.620 4.340 0.000 0.000 0.272 10 L C 1.547 178.414 176.870 -0.005 0.000 1.195 10 L CA 1.461 56.304 54.840 0.005 0.000 0.920 10 L CB -0.717 41.362 42.059 0.033 0.000 1.173 10 L HN 1.059 nan 8.230 nan 0.000 0.489 11 G N 2.452 111.246 108.800 -0.010 0.000 2.195 11 G HA2 -0.173 3.787 3.960 0.000 0.000 0.224 11 G HA3 -0.173 3.787 3.960 0.000 0.000 0.224 11 G C 0.125 175.006 174.900 -0.031 0.000 0.990 11 G CA 0.015 45.105 45.100 -0.016 0.000 0.639 11 G HN 0.859 nan 8.290 nan 0.000 0.514 12 V N -0.890 119.000 119.914 -0.039 0.000 2.743 12 V HA 0.959 5.079 4.120 0.000 0.000 0.301 12 V C 0.436 176.500 176.094 -0.049 0.000 1.057 12 V CA 0.132 62.406 62.300 -0.043 0.000 1.006 12 V CB 1.587 33.384 31.823 -0.043 0.000 1.024 12 V HN 1.810 nan 8.190 nan 0.000 0.473 13 A N 3.046 125.839 122.820 -0.045 0.000 2.344 13 A HA 1.080 5.400 4.320 0.000 0.000 0.307 13 A C -0.051 177.506 177.584 -0.044 0.000 1.151 13 A CA -0.459 51.550 52.037 -0.048 0.000 0.842 13 A CB 1.716 20.689 19.000 -0.046 0.000 1.350 13 A HN 2.542 nan 8.150 nan 0.000 0.459 14 A N -0.479 122.315 122.820 -0.044 0.000 2.540 14 A HA 0.588 4.908 4.320 0.000 0.000 0.297 14 A C 0.112 177.674 177.584 -0.037 0.000 1.056 14 A CA -0.193 51.820 52.037 -0.039 0.000 0.700 14 A CB 0.553 19.530 19.000 -0.038 0.000 1.280 14 A HN 0.796 nan 8.150 nan 0.000 0.398 15 E N 1.623 121.803 120.200 -0.034 0.000 2.068 15 E HA -0.229 4.121 4.350 0.000 0.000 0.207 15 E C 1.760 178.341 176.600 -0.031 0.000 1.032 15 E CA 2.778 59.158 56.400 -0.033 0.000 0.839 15 E CB -0.004 29.679 29.700 -0.029 0.000 0.758 15 E HN 0.848 nan 8.360 nan 0.000 0.457 16 G N -0.004 108.780 108.800 -0.028 0.000 3.141 16 G HA2 0.239 4.199 3.960 0.000 0.000 0.218 16 G HA3 0.239 4.199 3.960 0.000 0.000 0.218 16 G C 0.306 175.190 174.900 -0.026 0.000 1.170 16 G CA -0.047 45.038 45.100 -0.025 0.000 0.769 16 G HN 0.271 nan 8.290 nan 0.000 0.546 17 I N -2.735 117.816 120.570 -0.031 0.000 2.608 17 I HA 0.616 4.786 4.170 0.000 0.000 0.295 17 I C -2.841 173.252 176.117 -0.040 0.000 1.049 17 I CA -2.875 58.405 61.300 -0.034 0.000 1.063 17 I CB 1.992 39.970 38.000 -0.036 0.000 1.248 17 I HN -0.279 nan 8.210 nan 0.000 0.424 18 P HA 0.134 nan 4.420 nan 0.000 0.269 18 P C -0.870 176.395 177.300 -0.057 0.000 1.215 18 P CA 0.004 63.080 63.100 -0.040 0.000 0.780 18 P CB 0.424 32.105 31.700 -0.030 0.000 0.898 19 D N 0.912 121.279 120.400 -0.056 0.000 2.363 19 D HA -0.006 4.634 4.640 0.000 0.000 0.240 19 D C 1.435 177.664 176.300 -0.118 0.000 1.236 19 D CA 0.052 54.008 54.000 -0.074 0.000 0.927 19 D CB 0.438 41.208 40.800 -0.051 0.000 1.150 19 D HN 0.410 nan 8.370 nan 0.000 0.458 20 Q N -0.264 119.427 119.800 -0.181 0.000 2.082 20 Q HA -0.230 4.110 4.340 0.000 0.000 0.211 20 Q C 0.418 176.064 176.000 -0.590 0.000 1.002 20 Q CA 1.882 57.435 55.803 -0.416 0.000 0.868 20 Q CB -0.154 28.263 28.738 -0.535 0.000 0.931 20 Q HN 0.519 nan 8.270 nan 0.000 0.414 21 Y N -2.114 118.172 120.300 -0.025 0.000 2.699 21 Y HA 0.465 5.015 4.550 0.000 0.000 0.282 21 Y C 0.677 176.570 175.900 -0.011 0.000 1.058 21 Y CA -0.138 57.950 58.100 -0.020 0.000 1.194 21 Y CB 0.352 38.791 38.460 -0.034 0.000 1.193 21 Y HN 0.072 nan 8.280 nan 0.000 0.562 22 A N -0.633 122.218 122.820 0.050 0.000 2.206 22 A HA -0.065 4.255 4.320 0.000 0.000 0.211 22 A C 0.941 178.570 177.584 0.076 0.000 1.158 22 A CA 1.591 53.666 52.037 0.062 0.000 0.761 22 A CB -0.091 18.926 19.000 0.027 0.000 0.801 22 A HN 0.445 nan 8.150 nan 0.000 0.473 23 D N -1.586 118.856 120.400 0.069 0.000 2.785 23 D HA 0.334 4.974 4.640 0.000 0.000 0.324 23 D C 0.631 176.977 176.300 0.076 0.000 1.523 23 D CA 0.405 54.444 54.000 0.066 0.000 0.789 23 D CB -0.051 40.773 40.800 0.040 0.000 1.171 23 D HN 0.271 nan 8.370 nan 0.000 0.447 24 G N -0.114 108.747 108.800 0.102 0.000 2.616 24 G HA2 0.078 4.038 3.960 0.000 0.000 0.268 24 G HA3 0.078 4.038 3.960 0.000 0.000 0.268 24 G C 0.759 175.717 174.900 0.097 0.000 1.213 24 G CA -0.378 44.786 45.100 0.106 0.000 0.926 24 G HN 0.257 nan 8.290 nan 0.000 0.523 25 E N -0.046 120.210 120.200 0.094 0.000 2.051 25 E HA -0.160 4.190 4.350 0.000 0.000 0.192 25 E C 2.611 179.285 176.600 0.123 0.000 0.991 25 E CA 1.304 57.765 56.400 0.101 0.000 0.799 25 E CB -0.214 29.546 29.700 0.099 0.000 0.748 25 E HN 0.467 nan 8.360 nan 0.000 0.449 26 A N 1.180 124.074 122.820 0.123 0.000 1.908 26 A HA -0.141 4.179 4.320 0.000 0.000 0.218 26 A C 2.364 180.021 177.584 0.122 0.000 1.181 26 A CA 2.043 54.168 52.037 0.148 0.000 0.627 26 A CB -0.710 18.356 19.000 0.109 0.000 0.818 26 A HN 0.432 nan 8.150 nan 0.000 0.445 27 A N -0.673 122.215 122.820 0.115 0.000 1.970 27 A HA -0.024 4.296 4.320 0.000 0.000 0.216 27 A C 2.201 179.913 177.584 0.212 0.000 1.170 27 A CA 1.160 53.303 52.037 0.176 0.000 0.645 27 A CB -0.346 18.738 19.000 0.140 0.000 0.816 27 A HN 0.541 nan 8.150 nan 0.000 0.447 28 R N -0.167 120.414 120.500 0.135 0.000 2.070 28 R HA -0.128 4.212 4.340 0.000 0.000 0.233 28 R C 2.076 178.420 176.300 0.072 0.000 1.137 28 R CA 1.853 58.010 56.100 0.096 0.000 0.945 28 R CB -0.700 29.647 30.300 0.080 0.000 0.845 28 R HN 0.493 nan 8.270 nan 0.000 0.430 29 V N -1.622 118.349 119.914 0.096 0.000 2.427 29 V HA -0.194 3.926 4.120 0.000 0.000 0.248 29 V C 1.955 178.025 176.094 -0.041 0.000 1.051 29 V CA 1.467 63.826 62.300 0.097 0.000 1.048 29 V CB -1.019 30.958 31.823 0.256 0.000 0.666 29 V HN 0.462 nan 8.190 nan 0.000 0.456 30 W N 1.511 122.579 121.300 -0.387 0.000 2.335 30 W HA -0.198 4.462 4.660 0.000 0.000 0.311 30 W C 2.462 178.807 176.519 -0.290 0.000 1.213 30 W CA 2.157 59.062 57.345 -0.732 0.000 1.274 30 W CB -0.366 28.641 29.460 -0.755 0.000 1.148 30 W HN 0.237 nan 8.180 nan 0.000 0.498 31 Q N 0.006 119.570 119.800 -0.393 0.000 2.234 31 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 31 Q C 2.249 178.017 176.000 -0.386 0.000 0.980 31 Q CA 1.895 57.400 55.803 -0.498 0.000 0.869 31 Q CB -0.474 28.178 28.738 -0.144 0.000 0.912 31 Q HN 0.419 nan 8.270 nan 0.000 0.436 32 L N -1.114 119.977 121.223 -0.220 0.000 2.109 32 L HA -0.157 4.183 4.340 0.000 0.000 0.207 32 L C 2.226 179.007 176.870 -0.149 0.000 1.086 32 L CA 0.995 55.753 54.840 -0.137 0.000 0.760 32 L CB -0.510 41.531 42.059 -0.031 0.000 0.910 32 L HN 0.267 nan 8.230 nan 0.000 0.437 33 Y N 1.995 122.121 120.300 -0.289 0.000 2.133 33 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 33 Y C 2.467 178.150 175.900 -0.362 0.000 1.134 33 Y CA 1.837 59.795 58.100 -0.237 0.000 1.133 33 Y CB -0.144 38.246 38.460 -0.116 0.000 0.987 33 Y HN 0.171 nan 8.280 nan 0.000 0.502 34 I N -1.059 119.144 120.570 -0.611 0.000 2.614 34 I HA 0.060 4.230 4.170 0.000 0.000 0.258 34 I C 2.246 178.017 176.117 -0.577 0.000 1.189 34 I CA 1.619 62.523 61.300 -0.660 0.000 1.462 34 I CB -1.422 36.100 38.000 -0.798 0.000 1.092 34 I HN 0.160 nan 8.210 nan 0.000 0.442 35 G N -0.024 108.470 108.800 -0.510 0.000 2.712 35 G HA2 -0.123 3.838 3.960 0.000 0.000 0.212 35 G HA3 -0.123 3.838 3.960 0.000 0.000 0.212 35 G C 1.048 175.765 174.900 -0.305 0.000 1.142 35 G CA 0.488 45.357 45.100 -0.385 0.000 0.789 35 G HN 0.387 nan 8.290 nan 0.000 0.535 36 D N -0.083 120.120 120.400 -0.329 0.000 2.323 36 D HA 0.048 4.688 4.640 0.000 0.000 0.209 36 D C 1.125 177.250 176.300 -0.292 0.000 0.973 36 D CA 0.433 54.281 54.000 -0.253 0.000 0.874 36 D CB 0.117 40.788 40.800 -0.215 0.000 0.930 36 D HN 0.020 nan 8.370 nan 0.000 0.521 37 T N 0.848 115.137 114.554 -0.443 0.000 3.416 37 T HA 0.067 4.417 4.350 0.000 0.000 0.247 37 T C 1.081 175.416 174.700 -0.609 0.000 0.973 37 T CA 0.250 61.976 62.100 -0.624 0.000 1.166 37 T CB 0.298 68.781 68.868 -0.642 0.000 1.040 37 T HN 0.149 nan 8.240 nan 0.000 0.746 38 R N 1.060 121.349 120.500 -0.352 0.000 2.977 38 R HA 0.172 4.512 4.340 0.000 0.000 0.161 38 R C 0.657 177.017 176.300 0.101 0.000 0.805 38 R CA -0.182 55.833 56.100 -0.142 0.000 1.044 38 R CB 0.262 30.510 30.300 -0.086 0.000 1.433 38 R HN 0.240 nan 8.270 nan 0.000 0.570 39 S N 3.873 119.674 115.700 0.169 0.000 4.120 39 S HA 0.093 4.563 4.470 0.000 0.000 0.215 39 S C -0.306 174.506 174.600 0.353 0.000 1.347 39 S CA -0.243 58.088 58.200 0.218 0.000 0.889 39 S CB -0.449 62.828 63.200 0.129 0.000 1.585 39 S HN 0.234 nan 8.310 nan 0.000 0.447 40 R N 0.720 121.478 120.500 0.431 0.000 2.590 40 R HA 0.180 4.521 4.340 0.000 0.000 0.274 40 R C -0.355 175.983 176.300 0.064 0.000 1.061 40 R CA -0.271 55.904 56.100 0.124 0.000 1.081 40 R CB -0.139 30.209 30.300 0.080 0.000 0.984 40 R HN 0.056 nan 8.270 nan 0.000 0.448 41 T N 2.640 117.204 114.554 0.018 0.000 2.916 41 T HA 0.124 4.474 4.350 0.000 0.000 0.303 41 T C 1.601 176.314 174.700 0.022 0.000 1.025 41 T CA 0.370 62.495 62.100 0.042 0.000 1.142 41 T CB 1.307 70.210 68.868 0.058 0.000 0.947 41 T HN 0.738 nan 8.240 nan 0.000 0.544 42 A N 3.704 126.529 122.820 0.008 0.000 1.903 42 A HA -0.175 4.145 4.320 0.000 0.000 0.219 42 A C 2.229 179.786 177.584 -0.044 0.000 1.191 42 A CA 1.607 53.634 52.037 -0.017 0.000 0.638 42 A CB -0.454 18.544 19.000 -0.003 0.000 0.823 42 A HN 0.908 nan 8.150 nan 0.000 0.451 43 E N -1.561 118.621 120.200 -0.029 0.000 2.058 43 E HA -0.228 4.122 4.350 0.000 0.000 0.194 43 E C 1.945 178.353 176.600 -0.321 0.000 0.997 43 E CA 1.614 57.966 56.400 -0.079 0.000 0.801 43 E CB -0.424 29.302 29.700 0.044 0.000 0.746 43 E HN 0.748 nan 8.360 nan 0.000 0.450 44 Y N 1.913 121.891 120.300 -0.536 0.000 2.070 44 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 44 Y C 2.460 178.166 175.900 -0.324 0.000 1.148 44 Y CA 1.755 59.475 58.100 -0.633 0.000 1.125 44 Y CB -0.482 37.829 38.460 -0.249 0.000 0.975 44 Y HN -0.123 nan 8.280 nan 0.000 0.492 45 K N -0.313 119.883 120.400 -0.340 0.000 2.020 45 K HA -0.235 4.085 4.320 0.000 0.000 0.212 45 K C 2.268 178.711 176.600 -0.262 0.000 1.050 45 K CA 1.561 57.653 56.287 -0.325 0.000 0.929 45 K CB -0.466 31.927 32.500 -0.178 0.000 0.714 45 K HN 0.365 nan 8.250 nan 0.000 0.443 46 A N 0.535 123.250 122.820 -0.176 0.000 1.883 46 A HA -0.228 4.092 4.320 0.000 0.000 0.217 46 A C 1.940 179.431 177.584 -0.155 0.000 1.186 46 A CA 1.791 53.751 52.037 -0.127 0.000 0.624 46 A CB -1.197 17.765 19.000 -0.063 0.000 0.822 46 A HN 0.747 nan 8.150 nan 0.000 0.444 47 W N 0.176 121.325 121.300 -0.252 0.000 2.358 47 W HA -0.092 4.568 4.660 0.000 0.000 0.303 47 W C 1.734 178.168 176.519 -0.141 0.000 1.208 47 W CA 1.727 58.966 57.345 -0.176 0.000 1.274 47 W CB -0.417 28.894 29.460 -0.248 0.000 1.138 47 W HN 0.288 nan 8.180 nan 0.000 0.515 48 L N 0.068 120.808 121.223 -0.805 0.000 2.068 48 L HA -0.054 4.286 4.340 0.000 0.000 0.204 48 L C 2.223 178.711 176.870 -0.635 0.000 1.076 48 L CA 1.644 55.897 54.840 -0.978 0.000 0.753 48 L CB -1.273 40.393 42.059 -0.655 0.000 0.910 48 L HN -0.040 nan 8.230 nan 0.000 0.439 49 L N 0.199 121.172 121.223 -0.418 0.000 2.042 49 L HA -0.076 4.264 4.340 0.000 0.000 0.210 49 L C 2.547 179.314 176.870 -0.172 0.000 1.076 49 L CA 2.004 56.715 54.840 -0.215 0.000 0.749 49 L CB -1.973 40.007 42.059 -0.133 0.000 0.893 49 L HN 0.405 nan 8.230 nan 0.000 0.432 50 G N -1.031 107.631 108.800 -0.230 0.000 2.418 50 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 50 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 50 G C 1.685 176.485 174.900 -0.167 0.000 1.158 50 G CA 0.825 45.829 45.100 -0.159 0.000 0.771 50 G HN 0.353 nan 8.290 nan 0.000 0.545 51 L N -0.340 120.671 121.223 -0.353 0.000 2.079 51 L HA 0.068 4.408 4.340 0.000 0.000 0.210 51 L C 2.452 179.292 176.870 -0.050 0.000 1.081 51 L CA 1.439 56.130 54.840 -0.248 0.000 0.752 51 L CB -0.289 41.427 42.059 -0.572 0.000 0.896 51 L HN 0.171 nan 8.230 nan 0.000 0.433 52 L N -1.174 119.978 121.223 -0.118 0.000 2.249 52 L HA 0.033 4.373 4.340 0.000 0.000 0.207 52 L C 2.603 179.564 176.870 0.151 0.000 1.090 52 L CA 1.226 56.063 54.840 -0.005 0.000 0.802 52 L CB -0.477 41.501 42.059 -0.135 0.000 0.947 52 L HN 0.156 nan 8.230 nan 0.000 0.453 53 R N -1.109 119.457 120.500 0.110 0.000 2.066 53 R HA -0.169 4.171 4.340 0.000 0.000 0.232 53 R C 2.181 178.511 176.300 0.050 0.000 1.131 53 R CA 1.427 57.574 56.100 0.078 0.000 0.955 53 R CB -0.344 29.972 30.300 0.026 0.000 0.851 53 R HN 0.397 nan 8.270 nan 0.000 0.432 54 Q N -0.087 119.738 119.800 0.041 0.000 2.226 54 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 54 Q C 0.653 176.582 176.000 -0.117 0.000 0.975 54 Q CA 1.532 57.314 55.803 -0.035 0.000 0.866 54 Q CB 0.158 28.879 28.738 -0.029 0.000 0.915 54 Q HN 0.524 nan 8.270 nan 0.000 0.440 55 H N -1.968 117.103 119.070 0.002 0.000 2.551 55 H HA 0.246 4.802 4.556 0.000 0.000 0.271 55 H C 0.713 176.061 175.328 0.032 0.000 0.984 55 H CA 0.612 56.668 56.048 0.014 0.000 1.164 55 H CB 0.883 30.651 29.762 0.011 0.000 1.437 55 H HN 0.393 nan 8.280 nan 0.000 0.550 56 G N 0.595 109.464 108.800 0.115 0.000 2.221 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 56 G C 0.045 175.038 174.900 0.156 0.000 1.041 56 G CA 0.199 45.358 45.100 0.098 0.000 0.807 56 G HN 0.425 nan 8.290 nan 0.000 0.502 57 C N -0.589 118.841 119.300 0.216 0.000 2.601 57 C HA 0.620 5.080 4.460 0.000 0.000 0.409 57 C C 1.486 176.693 174.990 0.361 0.000 1.293 57 C CA 0.094 59.259 59.018 0.245 0.000 2.101 57 C CB 0.924 28.776 27.740 0.187 0.000 2.639 57 C HN 0.602 nan 8.230 nan 0.000 0.592 58 H N 1.116 120.327 119.070 0.235 0.000 2.006 58 H HA 0.155 4.711 4.556 0.000 0.000 0.189 58 H C 0.542 176.023 175.328 0.255 0.000 0.887 58 H CA -0.081 56.107 56.048 0.233 0.000 0.958 58 H CB 0.457 30.265 29.762 0.076 0.000 1.163 58 H HN 0.716 nan 8.280 nan 0.000 0.364 59 R N 2.337 122.927 120.500 0.151 0.000 2.254 59 R HA 0.466 4.806 4.340 0.000 0.000 0.318 59 R C -0.600 175.868 176.300 0.280 0.000 1.031 59 R CA -0.390 55.819 56.100 0.183 0.000 0.905 59 R CB 1.908 32.323 30.300 0.192 0.000 1.050 59 R HN 0.019 nan 8.270 nan 0.000 0.456 60 V N 3.398 123.429 119.914 0.194 0.000 2.709 60 V HA 0.536 4.656 4.120 0.000 0.000 0.308 60 V C -1.491 174.529 176.094 -0.123 0.000 1.062 60 V CA -1.206 61.110 62.300 0.028 0.000 0.901 60 V CB 1.883 33.615 31.823 -0.151 0.000 1.003 60 V HN 0.748 nan 8.190 nan 0.000 0.425 61 L N 4.625 125.621 121.223 -0.379 0.000 2.296 61 L HA 0.709 5.049 4.340 0.000 0.000 0.286 61 L C -0.605 176.135 176.870 -0.218 0.000 1.023 61 L CA 0.258 54.778 54.840 -0.533 0.000 0.812 61 L CB 1.332 42.799 42.059 -0.987 0.000 1.223 61 L HN 0.933 nan 8.230 nan 0.000 0.421 62 D N 3.489 123.837 120.400 -0.086 0.000 2.329 62 D HA 0.208 4.848 4.640 0.000 0.000 0.232 62 D C 0.623 176.963 176.300 0.067 0.000 1.088 62 D CA -0.290 53.715 54.000 0.009 0.000 0.835 62 D CB 1.575 42.414 40.800 0.066 0.000 1.078 62 D HN 0.400 nan 8.370 nan 0.000 0.495 63 V N 1.777 121.760 119.914 0.116 0.000 3.647 63 V HA 0.523 4.643 4.120 0.000 0.000 0.279 63 V C 0.785 177.136 176.094 0.430 0.000 1.314 63 V CA 0.370 62.820 62.300 0.250 0.000 1.125 63 V CB -0.200 31.781 31.823 0.264 0.000 0.907 63 V HN 0.530 nan 8.190 nan 0.000 0.434 64 A N -0.788 122.235 122.820 0.337 0.000 3.308 64 A HA 0.411 4.731 4.320 0.000 0.000 0.275 64 A C 1.136 178.871 177.584 0.251 0.000 0.950 64 A CA 0.391 52.649 52.037 0.368 0.000 0.987 64 A CB -0.110 19.148 19.000 0.430 0.000 1.146 64 A HN 0.461 nan 8.150 nan 0.000 0.488 65 C N 0.262 119.684 119.300 0.204 0.000 2.393 65 C HA 0.250 4.710 4.460 0.000 0.000 0.276 65 C C 2.196 177.301 174.990 0.191 0.000 1.215 65 C CA 2.301 61.434 59.018 0.191 0.000 1.743 65 C CB -1.186 26.653 27.740 0.166 0.000 2.044 65 C HN 2.098 nan 8.230 nan 0.000 0.464 66 G N -0.391 108.515 108.800 0.176 0.000 2.547 66 G HA2 -0.358 3.602 3.960 0.000 0.000 0.271 66 G HA3 -0.358 3.602 3.960 0.000 0.000 0.271 66 G C 0.898 175.897 174.900 0.165 0.000 1.209 66 G CA 1.566 46.769 45.100 0.171 0.000 0.959 66 G HN 1.304 nan 8.290 nan 0.000 0.563 67 T N -1.224 113.402 114.554 0.120 0.000 3.072 67 T HA 0.387 4.737 4.350 0.000 0.000 0.266 67 T C 2.326 177.140 174.700 0.190 0.000 1.127 67 T CA 1.863 64.036 62.100 0.120 0.000 1.107 67 T CB 0.080 68.903 68.868 -0.075 0.000 0.910 67 T HN 2.758 nan 8.240 nan 0.000 0.513 68 G N 0.000 108.928 108.800 0.213 0.000 2.205 68 G HA2 -0.237 3.723 3.960 0.000 0.000 0.180 68 G HA3 -0.237 3.723 3.960 0.000 0.000 0.180 68 G C 0.789 175.838 174.900 0.249 0.000 1.004 68 G CA -0.009 45.306 45.100 0.358 0.000 0.670 68 G HN 0.422 nan 8.290 nan 0.000 0.496 69 V N 1.075 121.072 119.914 0.138 0.000 2.255 69 V HA -0.172 3.948 4.120 0.000 0.000 0.247 69 V C 2.504 178.673 176.094 0.124 0.000 1.051 69 V CA 2.604 64.962 62.300 0.096 0.000 1.018 69 V CB -0.411 31.408 31.823 -0.008 0.000 0.641 69 V HN 0.414 nan 8.190 nan 0.000 0.445 70 D N -0.120 120.368 120.400 0.147 0.000 2.144 70 D HA -0.103 4.537 4.640 0.000 0.000 0.200 70 D C 2.432 178.716 176.300 -0.027 0.000 0.978 70 D CA 1.587 55.632 54.000 0.075 0.000 0.833 70 D CB -0.048 40.805 40.800 0.088 0.000 0.961 70 D HN 0.395 nan 8.370 nan 0.000 0.470 71 S N 0.547 116.258 115.700 0.018 0.000 2.368 71 S HA -0.068 4.402 4.470 0.000 0.000 0.224 71 S C 2.191 176.573 174.600 -0.363 0.000 1.029 71 S CA 0.382 58.530 58.200 -0.085 0.000 0.988 71 S CB -0.034 63.305 63.200 0.232 0.000 0.838 71 S HN 0.230 nan 8.310 nan 0.000 0.462 72 I N 1.328 121.734 120.570 -0.273 0.000 2.286 72 I HA -0.211 3.959 4.170 0.000 0.000 0.248 72 I C 2.466 178.466 176.117 -0.195 0.000 1.115 72 I CA 1.132 62.238 61.300 -0.322 0.000 1.392 72 I CB -0.254 37.736 38.000 -0.016 0.000 1.065 72 I HN 0.334 nan 8.210 nan 0.000 0.418 73 M N 0.439 119.970 119.600 -0.116 0.000 2.159 73 M HA -0.222 4.258 4.480 0.000 0.000 0.263 73 M C 2.148 178.380 176.300 -0.113 0.000 1.063 73 M CA 1.894 57.141 55.300 -0.088 0.000 1.110 73 M CB 0.039 32.586 32.600 -0.088 0.000 1.374 73 M HN 0.209 nan 8.290 nan 0.000 0.411 74 L N -0.944 120.168 121.223 -0.186 0.000 2.131 74 L HA -0.120 4.220 4.340 0.000 0.000 0.206 74 L C 2.332 179.166 176.870 -0.060 0.000 1.087 74 L CA 0.416 55.181 54.840 -0.125 0.000 0.767 74 L CB -0.659 41.199 42.059 -0.335 0.000 0.917 74 L HN 0.147 nan 8.230 nan 0.000 0.441 75 V N 0.201 119.908 119.914 -0.344 0.000 2.255 75 V HA -0.317 3.803 4.120 0.000 0.000 0.247 75 V C 2.387 178.293 176.094 -0.313 0.000 1.051 75 V CA 1.978 63.972 62.300 -0.510 0.000 1.018 75 V CB -0.526 30.615 31.823 -1.138 0.000 0.641 75 V HN 0.456 nan 8.190 nan 0.000 0.445 76 E N -0.345 119.745 120.200 -0.184 0.000 2.130 76 E HA -0.223 4.128 4.350 0.000 0.000 0.196 76 E C 1.997 178.590 176.600 -0.011 0.000 0.998 76 E CA 1.199 57.597 56.400 -0.003 0.000 0.806 76 E CB -0.090 29.647 29.700 0.062 0.000 0.738 76 E HN 0.569 nan 8.360 nan 0.000 0.459 77 E N -0.876 119.328 120.200 0.006 0.000 2.489 77 E HA 0.020 4.370 4.350 0.000 0.000 0.193 77 E C 1.037 177.567 176.600 -0.115 0.000 1.057 77 E CA 0.588 56.992 56.400 0.007 0.000 0.866 77 E CB 0.956 30.742 29.700 0.145 0.000 0.916 77 E HN 0.409 nan 8.360 nan 0.000 0.500 78 G N 0.899 109.642 108.800 -0.096 0.000 2.176 78 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 78 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 78 G C 0.131 174.930 174.900 -0.167 0.000 0.986 78 G CA -0.121 44.898 45.100 -0.135 0.000 0.643 78 G HN 0.160 nan 8.290 nan 0.000 0.522 79 F N 1.196 121.032 119.950 -0.190 0.000 2.390 79 F HA 0.670 5.197 4.527 0.000 0.000 0.307 79 F C 1.198 176.750 175.800 -0.414 0.000 1.227 79 F CA -0.173 57.580 58.000 -0.412 0.000 1.179 79 F CB 1.072 39.878 39.000 -0.323 0.000 1.280 79 F HN 0.068 nan 8.300 nan 0.000 0.548 80 S N 1.505 117.028 115.700 -0.295 0.000 2.461 80 S HA 0.545 5.015 4.470 0.000 0.000 0.322 80 S C -1.114 173.498 174.600 0.019 0.000 1.063 80 S CA -0.666 57.480 58.200 -0.090 0.000 1.120 80 S CB 0.107 63.283 63.200 -0.039 0.000 0.968 80 S HN 0.665 nan 8.310 nan 0.000 0.467 81 V N 4.049 123.988 119.914 0.043 0.000 2.459 81 V HA 0.895 5.015 4.120 0.000 0.000 0.295 81 V C -0.120 176.109 176.094 0.226 0.000 1.029 81 V CA -0.186 62.161 62.300 0.078 0.000 0.874 81 V CB 1.453 33.245 31.823 -0.051 0.000 0.985 81 V HN 0.883 nan 8.190 nan 0.000 0.438 82 T N 3.289 117.956 114.554 0.189 0.000 2.797 82 T HA 0.708 5.058 4.350 0.000 0.000 0.279 82 T C -0.247 174.529 174.700 0.127 0.000 0.991 82 T CA -0.315 61.900 62.100 0.193 0.000 0.979 82 T CB 1.232 70.242 68.868 0.236 0.000 0.943 82 T HN 0.988 nan 8.240 nan 0.000 0.444 83 S N 2.900 118.693 115.700 0.156 0.000 2.519 83 S HA 0.724 5.194 4.470 0.000 0.000 0.309 83 S C -0.195 174.447 174.600 0.070 0.000 1.100 83 S CA -0.765 57.523 58.200 0.148 0.000 1.059 83 S CB 1.347 64.713 63.200 0.277 0.000 1.008 83 S HN 1.174 nan 8.310 nan 0.000 0.478 84 V N -0.211 119.751 119.914 0.080 0.000 2.914 84 V HA 0.889 5.009 4.120 0.000 0.000 0.314 84 V C -1.290 174.851 176.094 0.078 0.000 1.084 84 V CA -0.652 61.686 62.300 0.063 0.000 0.963 84 V CB 2.249 34.114 31.823 0.069 0.000 1.025 84 V HN 0.772 nan 8.190 nan 0.000 0.432 85 D N 1.133 121.554 120.400 0.035 0.000 2.655 85 D HA 0.666 5.306 4.640 0.000 0.000 0.229 85 D C 0.385 176.654 176.300 -0.053 0.000 1.229 85 D CA 0.100 54.102 54.000 0.003 0.000 0.807 85 D CB 2.666 43.491 40.800 0.042 0.000 1.514 85 D HN 0.853 nan 8.370 nan 0.000 0.444 86 A N 1.301 124.041 122.820 -0.133 0.000 2.123 86 A HA 0.107 4.427 4.320 0.000 0.000 0.214 86 A C 0.984 178.515 177.584 -0.088 0.000 1.152 86 A CA 0.566 52.520 52.037 -0.137 0.000 0.728 86 A CB 0.086 18.945 19.000 -0.235 0.000 0.814 86 A HN 0.230 nan 8.150 nan 0.000 0.464 87 S N 0.079 115.745 115.700 -0.057 0.000 2.438 87 S HA 0.299 4.769 4.470 0.000 0.000 0.293 87 S C 0.102 174.706 174.600 0.007 0.000 1.141 87 S CA -0.667 57.517 58.200 -0.026 0.000 1.080 87 S CB 0.526 63.725 63.200 -0.000 0.000 0.978 87 S HN 0.323 nan 8.310 nan 0.000 0.479 88 D N 4.284 124.681 120.400 -0.006 0.000 2.183 88 D HA -0.024 4.616 4.640 0.000 0.000 0.203 88 D C 1.545 177.863 176.300 0.031 0.000 0.969 88 D CA 1.039 55.039 54.000 0.000 0.000 0.842 88 D CB 0.146 40.933 40.800 -0.023 0.000 0.957 88 D HN 0.649 nan 8.370 nan 0.000 0.484 89 K N 0.041 120.478 120.400 0.061 0.000 2.147 89 K HA -0.029 4.291 4.320 0.000 0.000 0.205 89 K C 2.087 178.861 176.600 0.291 0.000 1.049 89 K CA 0.828 57.202 56.287 0.145 0.000 0.936 89 K CB -0.006 32.603 32.500 0.180 0.000 0.722 89 K HN 0.174 nan 8.250 nan 0.000 0.446 90 M N -0.103 119.670 119.600 0.288 0.000 2.394 90 M HA -0.051 4.429 4.480 0.000 0.000 0.266 90 M C 1.836 178.295 176.300 0.265 0.000 1.098 90 M CA 0.629 56.144 55.300 0.359 0.000 1.149 90 M CB 0.071 32.835 32.600 0.274 0.000 1.369 90 M HN 0.033 nan 8.290 nan 0.000 0.450 91 L N 0.972 122.276 121.223 0.136 0.000 2.093 91 L HA -0.158 4.182 4.340 0.000 0.000 0.208 91 L C 2.346 179.240 176.870 0.040 0.000 1.085 91 L CA 1.745 56.627 54.840 0.071 0.000 0.755 91 L CB -0.817 41.253 42.059 0.018 0.000 0.904 91 L HN 0.238 nan 8.230 nan 0.000 0.435 92 K N -1.248 119.147 120.400 -0.008 0.000 2.144 92 K HA -0.284 4.036 4.320 0.000 0.000 0.209 92 K C 2.082 178.607 176.600 -0.125 0.000 1.047 92 K CA 2.121 58.335 56.287 -0.123 0.000 0.927 92 K CB -0.319 32.032 32.500 -0.249 0.000 0.716 92 K HN 0.326 nan 8.250 nan 0.000 0.454 93 Y N 0.040 120.357 120.300 0.029 0.000 2.286 93 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 93 Y C 2.475 178.414 175.900 0.065 0.000 1.124 93 Y CA 0.991 59.113 58.100 0.037 0.000 1.178 93 Y CB -0.377 38.097 38.460 0.023 0.000 1.010 93 Y HN 0.188 nan 8.280 nan 0.000 0.536 94 A N 0.040 122.990 122.820 0.217 0.000 1.877 94 A HA -0.151 4.169 4.320 0.000 0.000 0.216 94 A C 2.085 179.684 177.584 0.025 0.000 1.186 94 A CA 1.451 53.585 52.037 0.161 0.000 0.620 94 A CB -0.973 18.055 19.000 0.047 0.000 0.822 94 A HN 0.310 nan 8.150 nan 0.000 0.443 95 L N 0.012 121.211 121.223 -0.041 0.000 2.043 95 L HA -0.181 4.159 4.340 0.000 0.000 0.212 95 L C 2.366 179.277 176.870 0.068 0.000 1.075 95 L CA 2.289 57.099 54.840 -0.050 0.000 0.752 95 L CB -1.052 40.972 42.059 -0.059 0.000 0.891 95 L HN 0.495 nan 8.230 nan 0.000 0.432 96 K N -0.920 119.529 120.400 0.082 0.000 2.057 96 K HA -0.163 4.157 4.320 0.000 0.000 0.206 96 K C 2.032 178.749 176.600 0.195 0.000 1.050 96 K CA 0.961 57.326 56.287 0.130 0.000 0.935 96 K CB 0.108 32.653 32.500 0.075 0.000 0.715 96 K HN 0.194 nan 8.250 nan 0.000 0.439 97 E N 0.576 120.902 120.200 0.211 0.000 2.058 97 E HA -0.228 4.122 4.350 0.000 0.000 0.194 97 E C 2.071 178.845 176.600 0.290 0.000 0.997 97 E CA 1.127 57.673 56.400 0.244 0.000 0.801 97 E CB -0.088 29.816 29.700 0.339 0.000 0.746 97 E HN 0.269 nan 8.360 nan 0.000 0.450 98 R N -0.002 120.727 120.500 0.381 0.000 2.091 98 R HA -0.160 4.180 4.340 0.000 0.000 0.238 98 R C 2.351 178.813 176.300 0.270 0.000 1.136 98 R CA 1.575 57.935 56.100 0.434 0.000 0.959 98 R CB -0.423 30.020 30.300 0.238 0.000 0.856 98 R HN 0.336 nan 8.270 nan 0.000 0.437 99 W N 1.588 122.940 121.300 0.087 0.000 2.358 99 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 99 W C 1.231 177.773 176.519 0.038 0.000 1.208 99 W CA 1.781 59.157 57.345 0.051 0.000 1.274 99 W CB -0.450 29.022 29.460 0.019 0.000 1.138 99 W HN 0.278 nan 8.180 nan 0.000 0.515 100 N N -0.033 118.687 118.700 0.032 0.000 2.149 100 N HA -0.177 4.563 4.740 0.000 0.000 0.188 100 N C 1.446 176.857 175.510 -0.164 0.000 1.019 100 N CA 1.147 54.157 53.050 -0.066 0.000 0.857 100 N CB -0.243 38.246 38.487 0.003 0.000 0.997 100 N HN 0.085 nan 8.380 nan 0.000 0.426 101 R N 0.607 121.005 120.500 -0.171 0.000 2.427 101 R HA 0.191 4.531 4.340 0.000 0.000 0.262 101 R C 1.463 177.687 176.300 -0.128 0.000 0.943 101 R CA -0.241 55.688 56.100 -0.284 0.000 1.081 101 R CB 0.250 30.112 30.300 -0.730 0.000 1.166 101 R HN 0.185 nan 8.270 nan 0.000 0.534 102 R N 1.514 121.941 120.500 -0.123 0.000 2.165 102 R HA -0.198 4.142 4.340 0.000 0.000 0.254 102 R C 1.248 177.513 176.300 -0.059 0.000 1.153 102 R CA 1.586 57.619 56.100 -0.111 0.000 0.971 102 R CB 0.140 30.192 30.300 -0.412 0.000 0.878 102 R HN 0.007 nan 8.270 nan 0.000 0.449 103 K N 0.690 121.030 120.400 -0.100 0.000 2.296 103 K HA -0.025 4.295 4.320 0.000 0.000 0.200 103 K C 0.163 176.761 176.600 -0.003 0.000 1.048 103 K CA 0.679 56.928 56.287 -0.063 0.000 0.966 103 K CB 0.033 32.483 32.500 -0.084 0.000 0.754 103 K HN 0.412 nan 8.250 nan 0.000 0.466 104 E N 1.715 121.931 120.200 0.027 0.000 2.257 104 E HA 0.025 4.375 4.350 0.000 0.000 0.278 104 E C -1.945 174.764 176.600 0.182 0.000 1.049 104 E CA -1.693 54.770 56.400 0.104 0.000 0.876 104 E CB 0.887 30.667 29.700 0.132 0.000 1.035 104 E HN -0.086 nan 8.360 nan 0.000 0.419 105 P HA -0.184 nan 4.420 nan 0.000 0.218 105 P C 0.982 178.346 177.300 0.106 0.000 1.149 105 P CA 1.032 64.190 63.100 0.096 0.000 0.817 105 P CB 0.263 31.999 31.700 0.060 0.000 0.785 106 A N -1.654 121.230 122.820 0.106 0.000 2.015 106 A HA -0.137 4.183 4.320 0.000 0.000 0.219 106 A C 1.700 179.226 177.584 -0.098 0.000 1.163 106 A CA 1.300 53.328 52.037 -0.014 0.000 0.646 106 A CB -1.614 17.338 19.000 -0.079 0.000 0.806 106 A HN 0.110 nan 8.150 nan 0.000 0.448 107 F N -0.644 119.355 119.950 0.083 0.000 2.569 107 F HA 0.047 4.574 4.527 0.000 0.000 0.295 107 F C 1.828 177.743 175.800 0.193 0.000 1.115 107 F CA 0.920 59.026 58.000 0.177 0.000 1.450 107 F CB -0.237 38.861 39.000 0.163 0.000 1.107 107 F HN 0.285 nan 8.300 nan 0.000 0.563 108 D N 0.023 120.577 120.400 0.257 0.000 2.264 108 D HA -0.113 4.527 4.640 0.000 0.000 0.208 108 D C 1.734 178.124 176.300 0.150 0.000 0.966 108 D CA 1.022 55.123 54.000 0.168 0.000 0.864 108 D CB 0.129 40.992 40.800 0.105 0.000 0.933 108 D HN -0.083 nan 8.370 nan 0.000 0.499 109 K N -0.552 119.932 120.400 0.140 0.000 2.358 109 K HA 0.034 4.354 4.320 0.000 0.000 0.197 109 K C -0.206 176.498 176.600 0.173 0.000 1.025 109 K CA -0.379 55.980 56.287 0.121 0.000 1.104 109 K CB 0.222 32.769 32.500 0.079 0.000 0.855 109 K HN 0.225 nan 8.250 nan 0.000 0.531 110 W N 2.296 123.585 121.300 -0.019 0.000 2.311 110 W HA 0.172 4.832 4.660 -0.000 0.000 0.310 110 W C -0.578 175.961 176.519 0.033 0.000 1.274 110 W CA -0.890 56.438 57.345 -0.028 0.000 1.215 110 W CB 0.428 29.846 29.460 -0.070 0.000 1.227 110 W HN -0.370 nan 8.180 nan 0.000 0.523 111 V N 9.389 129.421 119.914 0.197 0.000 2.350 111 V HA 0.310 4.430 4.120 0.000 0.000 0.276 111 V C 0.240 176.263 176.094 -0.117 0.000 1.028 111 V CA -0.720 61.599 62.300 0.031 0.000 0.860 111 V CB 0.650 32.539 31.823 0.110 0.000 0.990 111 V HN 0.314 nan 8.190 nan 0.000 0.453 112 I N 4.767 125.184 120.570 -0.254 0.000 2.404 112 I HA 0.630 4.800 4.170 0.000 0.000 0.293 112 I C -0.187 175.863 176.117 -0.113 0.000 0.992 112 I CA -0.334 60.808 61.300 -0.264 0.000 1.149 112 I CB 1.816 39.545 38.000 -0.452 0.000 1.315 112 I HN 0.496 nan 8.210 nan 0.000 0.446 113 E N 4.133 124.302 120.200 -0.051 0.000 2.433 113 E HA 0.381 4.731 4.350 0.000 0.000 0.278 113 E C -1.349 175.246 176.600 -0.008 0.000 0.976 113 E CA -0.835 55.553 56.400 -0.019 0.000 0.793 113 E CB 2.069 31.776 29.700 0.012 0.000 1.311 113 E HN 0.451 nan 8.360 nan 0.000 0.460 114 E N 0.396 120.591 120.200 -0.008 0.000 2.313 114 E HA 0.617 4.967 4.350 0.000 0.000 0.276 114 E C -0.742 175.861 176.600 0.005 0.000 1.031 114 E CA -0.336 56.058 56.400 -0.009 0.000 0.857 114 E CB 1.290 30.980 29.700 -0.016 0.000 1.040 114 E HN 0.456 nan 8.360 nan 0.000 0.408 115 A N 3.474 126.294 122.820 0.000 0.000 2.612 115 A HA 0.516 4.836 4.320 0.000 0.000 0.293 115 A C -1.396 176.177 177.584 -0.018 0.000 1.075 115 A CA -0.796 51.253 52.037 0.020 0.000 0.680 115 A CB 1.526 20.565 19.000 0.065 0.000 1.279 115 A HN 0.663 nan 8.150 nan 0.000 0.411 116 N N 0.332 119.034 118.700 0.004 0.000 2.321 116 N HA 0.465 5.205 4.740 0.000 0.000 0.299 116 N C 0.478 176.058 175.510 0.116 0.000 1.048 116 N CA -0.731 52.292 53.050 -0.046 0.000 0.836 116 N CB 0.752 39.222 38.487 -0.028 0.000 1.269 116 N HN 0.646 nan 8.380 nan 0.000 0.486 117 W N 2.242 123.588 121.300 0.076 0.000 2.342 117 W HA -0.120 4.540 4.660 0.000 0.000 0.297 117 W C 1.363 177.926 176.519 0.074 0.000 1.213 117 W CA 0.148 57.550 57.345 0.094 0.000 1.251 117 W CB -0.815 28.733 29.460 0.146 0.000 1.136 117 W HN 0.540 nan 8.180 nan 0.000 0.526 118 L N -0.002 121.380 121.223 0.266 0.000 2.131 118 L HA -0.124 4.216 4.340 0.000 0.000 0.210 118 L C 1.952 178.889 176.870 0.112 0.000 1.092 118 L CA 2.233 57.170 54.840 0.161 0.000 0.759 118 L CB -2.063 40.062 42.059 0.110 0.000 0.903 118 L HN 0.047 nan 8.230 nan 0.000 0.435 119 T N -4.733 109.882 114.554 0.102 0.000 3.266 119 T HA 0.177 4.527 4.350 0.000 0.000 0.278 119 T C 1.452 176.207 174.700 0.091 0.000 1.010 119 T CA -0.268 61.878 62.100 0.078 0.000 0.909 119 T CB -0.044 68.855 68.868 0.051 0.000 1.122 119 T HN -0.053 nan 8.240 nan 0.000 0.536 120 L N 3.317 124.615 121.223 0.126 0.000 1.989 120 L HA -0.112 4.228 4.340 0.000 0.000 0.211 120 L C 2.467 179.400 176.870 0.104 0.000 1.071 120 L CA 2.367 57.288 54.840 0.134 0.000 0.749 120 L CB -0.644 41.518 42.059 0.171 0.000 0.890 120 L HN 0.517 nan 8.230 nan 0.000 0.431 121 D N -0.051 120.403 120.400 0.089 0.000 2.191 121 D HA -0.345 4.295 4.640 0.000 0.000 0.195 121 D C 1.706 178.048 176.300 0.069 0.000 1.003 121 D CA 2.188 56.233 54.000 0.074 0.000 0.867 121 D CB -0.333 40.500 40.800 0.056 0.000 0.926 121 D HN 0.639 nan 8.370 nan 0.000 0.450 122 K N -0.166 120.271 120.400 0.063 0.000 2.352 122 K HA 0.039 4.359 4.320 0.000 0.000 0.194 122 K C 1.283 177.917 176.600 0.056 0.000 1.038 122 K CA 0.435 56.754 56.287 0.053 0.000 1.023 122 K CB 0.529 33.054 32.500 0.042 0.000 0.840 122 K HN -0.144 nan 8.250 nan 0.000 0.519 123 D N 0.809 121.248 120.400 0.066 0.000 2.271 123 D HA 0.025 4.665 4.640 0.000 0.000 0.206 123 D C -0.215 176.131 176.300 0.076 0.000 0.967 123 D CA 0.582 54.620 54.000 0.063 0.000 0.867 123 D CB 0.664 41.502 40.800 0.062 0.000 0.960 123 D HN -0.001 nan 8.370 nan 0.000 0.509 124 V N 3.563 123.535 119.914 0.098 0.000 2.409 124 V HA 0.210 4.330 4.120 0.000 0.000 0.290 124 V C -2.348 173.830 176.094 0.140 0.000 1.017 124 V CA -1.576 60.802 62.300 0.129 0.000 0.841 124 V CB 2.115 34.026 31.823 0.148 0.000 1.003 124 V HN -0.066 nan 8.190 nan 0.000 0.426 125 P HA 0.051 nan 4.420 nan 0.000 0.259 125 P C 0.864 178.236 177.300 0.119 0.000 1.211 125 P CA 0.222 63.380 63.100 0.097 0.000 0.810 125 P CB 1.147 32.887 31.700 0.066 0.000 0.815 126 A N 4.557 127.446 122.820 0.116 0.000 1.958 126 A HA -0.010 4.310 4.320 0.000 0.000 0.221 126 A C 1.505 179.035 177.584 -0.090 0.000 1.178 126 A CA 1.829 53.925 52.037 0.099 0.000 0.642 126 A CB -1.514 17.539 19.000 0.088 0.000 0.816 126 A HN 0.768 nan 8.150 nan 0.000 0.453 127 G N -1.062 107.699 108.800 -0.066 0.000 2.550 127 G HA2 -0.337 3.623 3.960 0.000 0.000 0.277 127 G HA3 -0.337 3.623 3.960 0.000 0.000 0.277 127 G C 0.414 175.261 174.900 -0.089 0.000 1.190 127 G CA 0.411 45.448 45.100 -0.105 0.000 0.971 127 G HN 0.377 nan 8.290 nan 0.000 0.559 128 D N 2.942 123.276 120.400 -0.110 0.000 2.328 128 D HA 0.399 5.039 4.640 0.000 0.000 0.226 128 D C 1.300 177.561 176.300 -0.064 0.000 1.066 128 D CA 1.940 55.901 54.000 -0.064 0.000 0.861 128 D CB -0.494 40.279 40.800 -0.044 0.000 0.912 128 D HN 1.676 nan 8.370 nan 0.000 0.521 129 G N 0.087 108.808 108.800 -0.133 0.000 2.662 129 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 129 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 129 G C -0.751 174.071 174.900 -0.131 0.000 1.271 129 G CA -0.921 44.151 45.100 -0.047 0.000 0.816 129 G HN 0.109 nan 8.290 nan 0.000 0.608 130 F N 0.126 120.110 119.950 0.056 0.000 2.408 130 F HA 0.499 5.026 4.527 0.000 0.000 0.325 130 F C 1.555 177.388 175.800 0.055 0.000 1.082 130 F CA -0.259 57.773 58.000 0.054 0.000 1.032 130 F CB 1.258 40.286 39.000 0.047 0.000 1.259 130 F HN 0.435 nan 8.300 nan 0.000 0.503 131 D N 0.676 121.231 120.400 0.259 0.000 2.137 131 D HA 0.115 4.755 4.640 0.000 0.000 0.202 131 D C 0.232 176.611 176.300 0.133 0.000 0.970 131 D CA 0.976 55.078 54.000 0.170 0.000 0.837 131 D CB -0.003 40.892 40.800 0.159 0.000 0.981 131 D HN 0.354 nan 8.370 nan 0.000 0.475 132 A N 0.416 123.302 122.820 0.110 0.000 2.398 132 A HA 0.546 4.866 4.320 0.000 0.000 0.301 132 A C -0.916 176.662 177.584 -0.010 0.000 1.041 132 A CA -0.606 51.446 52.037 0.025 0.000 0.711 132 A CB 1.870 20.837 19.000 -0.055 0.000 1.240 132 A HN -0.088 nan 8.150 nan 0.000 0.420 133 V N 3.490 123.398 119.914 -0.010 0.000 2.394 133 V HA 0.494 4.614 4.120 0.000 0.000 0.282 133 V C -0.087 175.984 176.094 -0.039 0.000 1.031 133 V CA -0.231 62.031 62.300 -0.064 0.000 0.881 133 V CB 0.909 32.713 31.823 -0.033 0.000 0.982 133 V HN 0.802 nan 8.190 nan 0.000 0.451 134 I N 2.140 122.680 120.570 -0.050 0.000 2.412 134 I HA 0.745 4.915 4.170 0.000 0.000 0.296 134 I C -0.283 175.852 176.117 0.030 0.000 0.987 134 I CA -0.170 61.125 61.300 -0.008 0.000 1.180 134 I CB 1.698 39.679 38.000 -0.032 0.000 1.340 134 I HN 0.576 nan 8.210 nan 0.000 0.455 135 C N 7.701 127.030 119.300 0.049 0.000 3.493 135 C HA 0.646 5.106 4.460 0.000 0.000 0.228 135 C C -1.288 173.762 174.990 0.100 0.000 1.227 135 C CA -0.299 58.769 59.018 0.083 0.000 1.291 135 C CB -0.600 27.130 27.740 -0.017 0.000 1.820 135 C HN 0.719 nan 8.230 nan 0.000 0.547 136 L N 2.719 124.002 121.223 0.100 0.000 2.365 136 L HA 0.868 5.208 4.340 0.000 0.000 0.273 136 L C 0.882 177.744 176.870 -0.014 0.000 1.000 136 L CA 0.739 55.594 54.840 0.025 0.000 0.819 136 L CB 1.434 43.447 42.059 -0.076 0.000 1.284 136 L HN 0.794 nan 8.230 nan 0.000 0.418 137 G N 2.860 111.670 108.800 0.017 0.000 2.157 137 G HA2 -0.170 3.790 3.960 0.000 0.000 0.114 137 G HA3 -0.170 3.790 3.960 0.000 0.000 0.114 137 G C 0.374 175.499 174.900 0.376 0.000 1.041 137 G CA 0.023 45.221 45.100 0.163 0.000 0.714 137 G HN 0.840 nan 8.290 nan 0.000 0.492 138 N N -0.874 118.036 118.700 0.351 0.000 2.780 138 N HA -0.190 4.550 4.740 0.000 0.000 0.247 138 N C 1.273 176.869 175.510 0.142 0.000 1.076 138 N CA 1.657 54.901 53.050 0.323 0.000 0.688 138 N CB -1.208 37.515 38.487 0.394 0.000 0.957 138 N HN 0.524 nan 8.380 nan 0.000 0.551 139 S N -0.737 115.055 115.700 0.152 0.000 2.406 139 S HA 0.060 4.530 4.470 0.000 0.000 0.224 139 S C 1.267 175.978 174.600 0.185 0.000 1.030 139 S CA 0.692 58.931 58.200 0.066 0.000 0.958 139 S CB -0.225 63.213 63.200 0.397 0.000 0.811 139 S HN 0.475 nan 8.310 nan 0.000 0.489 140 F N 2.767 122.790 119.950 0.122 0.000 2.234 140 F HA 0.040 4.567 4.527 0.000 0.000 0.299 140 F C 2.241 178.162 175.800 0.202 0.000 1.087 140 F CA 0.727 58.770 58.000 0.071 0.000 1.340 140 F CB -0.455 38.459 39.000 -0.143 0.000 1.031 140 F HN 0.190 nan 8.300 nan 0.000 0.500 141 A N -1.273 121.691 122.820 0.240 0.000 2.168 141 A HA -0.145 4.175 4.320 0.000 0.000 0.215 141 A C 1.707 179.508 177.584 0.363 0.000 1.152 141 A CA 1.217 53.477 52.037 0.373 0.000 0.716 141 A CB -1.343 17.981 19.000 0.540 0.000 0.794 141 A HN 0.651 nan 8.150 nan 0.000 0.465 142 H N -1.716 117.559 119.070 0.341 0.000 2.489 142 H HA 0.010 4.566 4.556 0.000 0.000 0.293 142 H C 0.476 175.855 175.328 0.086 0.000 1.066 142 H CA 0.245 56.403 56.048 0.184 0.000 1.305 142 H CB 0.024 29.883 29.762 0.162 0.000 1.386 142 H HN 0.413 nan 8.280 nan 0.000 0.551 143 L N 4.106 125.442 121.223 0.190 0.000 2.407 143 L HA 0.174 4.514 4.340 0.000 0.000 0.282 143 L C -2.195 174.777 176.870 0.170 0.000 1.110 143 L CA -1.950 52.956 54.840 0.109 0.000 0.863 143 L CB 0.372 42.423 42.059 -0.013 0.000 1.207 143 L HN -0.109 nan 8.230 nan 0.000 0.454 144 P HA 0.074 nan 4.420 nan 0.000 0.274 144 P C -1.162 176.200 177.300 0.102 0.000 1.256 144 P CA -0.376 62.807 63.100 0.139 0.000 0.795 144 P CB 0.743 32.469 31.700 0.044 0.000 1.038 145 D N -0.022 120.357 120.400 -0.035 0.000 2.499 145 D HA 0.158 4.798 4.640 0.000 0.000 0.225 145 D C 0.801 177.107 176.300 0.009 0.000 1.124 145 D CA -0.271 53.594 54.000 -0.225 0.000 0.938 145 D CB -0.006 40.576 40.800 -0.363 0.000 1.014 145 D HN 0.046 nan 8.370 nan 0.000 0.517 146 S N 2.787 118.485 115.700 -0.002 0.000 2.345 146 S HA -0.103 4.367 4.470 0.000 0.000 0.220 146 S C 1.636 176.248 174.600 0.022 0.000 1.031 146 S CA 0.674 58.895 58.200 0.035 0.000 0.996 146 S CB 0.018 63.227 63.200 0.014 0.000 0.882 146 S HN 0.497 nan 8.310 nan 0.000 0.445 147 K N 0.582 120.971 120.400 -0.018 0.000 2.519 147 K HA -0.017 4.303 4.320 0.000 0.000 0.196 147 K C 1.610 178.195 176.600 -0.024 0.000 1.041 147 K CA 0.536 56.808 56.287 -0.025 0.000 0.954 147 K CB -0.322 32.156 32.500 -0.037 0.000 0.774 147 K HN 0.530 nan 8.250 nan 0.000 0.480 148 G N 2.133 110.930 108.800 -0.004 0.000 2.550 148 G HA2 -0.326 3.634 3.960 0.000 0.000 0.233 148 G HA3 -0.326 3.634 3.960 0.000 0.000 0.233 148 G C -0.003 174.890 174.900 -0.012 0.000 1.170 148 G CA 0.585 45.687 45.100 0.002 0.000 0.693 148 G HN 0.551 nan 8.290 nan 0.000 0.512 149 D N 0.819 121.196 120.400 -0.039 0.000 2.354 149 D HA 0.442 5.082 4.640 0.000 0.000 0.247 149 D C 0.686 176.920 176.300 -0.111 0.000 1.138 149 D CA -0.456 53.516 54.000 -0.048 0.000 0.958 149 D CB 0.383 41.160 40.800 -0.038 0.000 1.144 149 D HN 0.411 nan 8.370 nan 0.000 0.458 150 Q N 0.043 119.766 119.800 -0.128 0.000 2.297 150 Q HA 0.077 4.417 4.340 0.000 0.000 0.265 150 Q C 1.186 177.080 176.000 -0.177 0.000 0.904 150 Q CA -0.297 55.344 55.803 -0.270 0.000 0.969 150 Q CB 0.053 28.665 28.738 -0.210 0.000 1.115 150 Q HN 0.577 nan 8.270 nan 0.000 0.433 151 S N 0.077 115.707 115.700 -0.116 0.000 2.359 151 S HA -0.257 4.213 4.470 0.000 0.000 0.224 151 S C 1.562 176.149 174.600 -0.022 0.000 1.035 151 S CA 1.232 59.402 58.200 -0.050 0.000 1.018 151 S CB -0.112 63.066 63.200 -0.037 0.000 0.876 151 S HN 0.461 nan 8.310 nan 0.000 0.448 152 E N 0.487 120.659 120.200 -0.047 0.000 2.153 152 E HA -0.164 4.186 4.350 0.000 0.000 0.194 152 E C 2.120 178.814 176.600 0.157 0.000 0.988 152 E CA 1.320 57.740 56.400 0.034 0.000 0.811 152 E CB -0.216 29.493 29.700 0.014 0.000 0.746 152 E HN 0.633 nan 8.360 nan 0.000 0.466 153 H N 0.304 119.366 119.070 -0.014 0.000 2.389 153 H HA 0.015 4.571 4.556 0.000 0.000 0.299 153 H C 1.998 177.368 175.328 0.071 0.000 1.081 153 H CA 1.006 57.079 56.048 0.042 0.000 1.345 153 H CB -0.083 29.686 29.762 0.012 0.000 1.393 153 H HN 0.061 nan 8.280 nan 0.000 0.520 154 R N -0.275 120.304 120.500 0.133 0.000 2.090 154 R HA -0.058 4.282 4.340 0.000 0.000 0.228 154 R C 2.183 178.503 176.300 0.033 0.000 1.110 154 R CA 0.788 56.915 56.100 0.045 0.000 0.973 154 R CB -0.242 30.062 30.300 0.008 0.000 0.869 154 R HN 0.148 nan 8.270 nan 0.000 0.440 155 L N 0.597 121.856 121.223 0.060 0.000 2.072 155 L HA 0.002 4.342 4.340 0.000 0.000 0.205 155 L C 2.186 179.108 176.870 0.088 0.000 1.079 155 L CA 1.854 56.728 54.840 0.057 0.000 0.752 155 L CB -0.572 41.523 42.059 0.060 0.000 0.906 155 L HN 0.083 nan 8.230 nan 0.000 0.436 156 A N -0.798 122.120 122.820 0.164 0.000 1.930 156 A HA -0.143 4.177 4.320 0.000 0.000 0.217 156 A C 2.178 179.827 177.584 0.108 0.000 1.175 156 A CA 1.792 53.969 52.037 0.234 0.000 0.627 156 A CB -0.827 18.407 19.000 0.390 0.000 0.815 156 A HN 0.436 nan 8.150 nan 0.000 0.443 157 L N -0.075 121.185 121.223 0.062 0.000 2.072 157 L HA -0.063 4.277 4.340 0.000 0.000 0.205 157 L C 2.324 179.068 176.870 -0.209 0.000 1.079 157 L CA 2.100 56.846 54.840 -0.157 0.000 0.752 157 L CB -0.635 41.320 42.059 -0.174 0.000 0.906 157 L HN 0.449 nan 8.230 nan 0.000 0.436 158 K N -0.268 120.045 120.400 -0.145 0.000 2.032 158 K HA -0.223 4.097 4.320 0.000 0.000 0.209 158 K C 1.806 178.323 176.600 -0.139 0.000 1.048 158 K CA 2.135 58.321 56.287 -0.168 0.000 0.927 158 K CB -0.175 32.269 32.500 -0.093 0.000 0.712 158 K HN 0.499 nan 8.250 nan 0.000 0.441 159 N N 0.368 119.034 118.700 -0.057 0.000 2.188 159 N HA -0.108 4.632 4.740 0.000 0.000 0.184 159 N C 1.996 177.486 175.510 -0.034 0.000 1.018 159 N CA 1.199 54.241 53.050 -0.013 0.000 0.858 159 N CB -0.084 38.437 38.487 0.058 0.000 0.989 159 N HN 0.162 nan 8.380 nan 0.000 0.426 160 I N 1.262 121.781 120.570 -0.085 0.000 2.127 160 I HA -0.268 3.902 4.170 0.000 0.000 0.241 160 I C 2.512 178.548 176.117 -0.135 0.000 1.075 160 I CA 0.947 62.174 61.300 -0.122 0.000 1.334 160 I CB -0.435 37.420 38.000 -0.242 0.000 1.040 160 I HN 0.159 nan 8.210 nan 0.000 0.405 161 A N 0.651 123.311 122.820 -0.268 0.000 1.978 161 A HA -0.251 4.069 4.320 0.000 0.000 0.220 161 A C 2.420 179.889 177.584 -0.192 0.000 1.170 161 A CA 2.146 53.931 52.037 -0.420 0.000 0.636 161 A CB -0.880 17.511 19.000 -1.014 0.000 0.810 161 A HN 0.551 nan 8.150 nan 0.000 0.448 162 S N -1.240 114.390 115.700 -0.117 0.000 2.537 162 S HA -0.053 4.417 4.470 0.000 0.000 0.240 162 S C 1.466 176.104 174.600 0.064 0.000 0.981 162 S CA 1.338 59.527 58.200 -0.019 0.000 0.948 162 S CB -0.360 62.833 63.200 -0.012 0.000 0.759 162 S HN 0.393 nan 8.310 nan 0.000 0.531 163 M N 1.310 120.967 119.600 0.094 0.000 2.428 163 M HA 0.339 4.819 4.480 0.000 0.000 0.239 163 M C -0.020 176.437 176.300 0.261 0.000 1.121 163 M CA 0.063 55.489 55.300 0.209 0.000 1.019 163 M CB 0.064 32.765 32.600 0.169 0.000 1.485 163 M HN 0.091 nan 8.290 nan 0.000 0.484 164 V N 1.932 121.960 119.914 0.191 0.000 2.461 164 V HA 0.217 4.338 4.120 0.000 0.000 0.275 164 V C 0.898 177.102 176.094 0.182 0.000 1.047 164 V CA -0.601 61.827 62.300 0.214 0.000 0.955 164 V CB 1.037 33.020 31.823 0.267 0.000 0.988 164 V HN 0.304 nan 8.190 nan 0.000 0.471 165 R N 5.303 125.900 120.500 0.162 0.000 2.594 165 R HA 0.221 4.561 4.340 0.000 0.000 0.272 165 R C -2.413 173.950 176.300 0.106 0.000 1.074 165 R CA -1.535 54.631 56.100 0.110 0.000 1.105 165 R CB 0.799 31.156 30.300 0.095 0.000 1.008 165 R HN 0.426 nan 8.270 nan 0.000 0.472 166 P HA 0.025 nan 4.420 nan 0.000 0.264 166 P C 0.101 177.440 177.300 0.066 0.000 1.193 166 P CA 0.869 64.016 63.100 0.077 0.000 0.763 166 P CB 0.759 32.496 31.700 0.062 0.000 0.810 167 G N 1.970 110.805 108.800 0.058 0.000 2.199 167 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 167 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 167 G C 0.628 175.569 174.900 0.069 0.000 0.982 167 G CA -0.094 45.041 45.100 0.058 0.000 0.632 167 G HN 0.869 nan 8.290 nan 0.000 0.529 168 G N -1.017 107.826 108.800 0.073 0.000 2.525 168 G HA2 0.682 4.642 3.960 0.000 0.000 0.287 168 G HA3 0.682 4.642 3.960 0.000 0.000 0.287 168 G C -0.812 174.110 174.900 0.036 0.000 1.350 168 G CA -0.519 44.627 45.100 0.078 0.000 1.039 168 G HN 0.727 nan 8.290 nan 0.000 0.513 169 L N -0.819 120.421 121.223 0.027 0.000 2.381 169 L HA 0.588 4.928 4.340 0.000 0.000 0.268 169 L C -0.932 175.960 176.870 0.038 0.000 0.997 169 L CA -0.819 54.006 54.840 -0.025 0.000 0.818 169 L CB 1.998 43.991 42.059 -0.110 0.000 1.310 169 L HN 0.399 nan 8.230 nan 0.000 0.416 170 L N 4.764 126.027 121.223 0.067 0.000 2.287 170 L HA 0.677 5.017 4.340 0.000 0.000 0.287 170 L C -1.091 175.834 176.870 0.091 0.000 1.022 170 L CA -0.266 54.640 54.840 0.110 0.000 0.814 170 L CB 1.631 43.833 42.059 0.237 0.000 1.217 170 L HN 0.315 nan 8.230 nan 0.000 0.420 171 V N 7.223 127.188 119.914 0.085 0.000 2.350 171 V HA 0.528 4.648 4.120 0.000 0.000 0.285 171 V C -0.197 175.974 176.094 0.129 0.000 1.014 171 V CA -0.413 61.975 62.300 0.147 0.000 0.831 171 V CB 1.151 33.083 31.823 0.181 0.000 1.000 171 V HN 0.737 nan 8.190 nan 0.000 0.433 172 I N 4.524 125.180 120.570 0.144 0.000 2.686 172 I HA 0.747 4.917 4.170 0.000 0.000 0.295 172 I C -1.359 174.832 176.117 0.125 0.000 1.114 172 I CA -0.251 61.097 61.300 0.080 0.000 1.038 172 I CB 2.648 40.633 38.000 -0.026 0.000 1.238 172 I HN 0.837 nan 8.210 nan 0.000 0.420 173 D N 4.590 125.035 120.400 0.075 0.000 2.592 173 D HA 0.577 5.217 4.640 0.000 0.000 0.263 173 D C -1.368 174.945 176.300 0.021 0.000 1.132 173 D CA -0.366 53.673 54.000 0.065 0.000 0.996 173 D CB 1.320 42.203 40.800 0.138 0.000 1.442 173 D HN 0.611 nan 8.370 nan 0.000 0.486 174 H N -2.113 116.960 119.070 0.004 0.000 3.046 174 H HA 0.463 5.019 4.556 0.000 0.000 0.361 174 H C -0.691 174.613 175.328 -0.041 0.000 1.235 174 H CA -1.022 55.031 56.048 0.009 0.000 1.146 174 H CB 1.018 30.681 29.762 -0.165 0.000 1.859 174 H HN 0.289 nan 8.280 nan 0.000 0.548 175 R N 0.964 121.361 120.500 -0.171 0.000 2.774 175 R HA -0.005 4.335 4.340 0.000 0.000 0.269 175 R C 0.275 176.209 176.300 -0.610 0.000 1.068 175 R CA -0.256 55.392 56.100 -0.753 0.000 1.180 175 R CB 0.170 29.892 30.300 -0.963 0.000 1.077 175 R HN 0.814 nan 8.270 nan 0.000 0.513 176 N N 1.833 120.111 118.700 -0.704 0.000 2.549 176 N HA -0.054 4.686 4.740 0.000 0.000 0.267 176 N C 0.105 175.434 175.510 -0.303 0.000 1.182 176 N CA -0.045 52.783 53.050 -0.370 0.000 1.019 176 N CB 0.209 38.380 38.487 -0.526 0.000 1.380 176 N HN 0.401 nan 8.380 nan 0.000 0.505 177 Y N 1.754 122.139 120.300 0.142 0.000 2.509 177 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 177 Y C 1.321 177.263 175.900 0.069 0.000 1.133 177 Y CA 0.650 58.792 58.100 0.069 0.000 1.283 177 Y CB 0.135 38.627 38.460 0.054 0.000 1.001 177 Y HN 0.565 nan 8.280 nan 0.000 0.555 178 D N -1.483 119.052 120.400 0.225 0.000 2.117 178 D HA -0.212 4.428 4.640 0.000 0.000 0.198 178 D C 1.792 178.153 176.300 0.102 0.000 0.982 178 D CA 1.317 55.416 54.000 0.165 0.000 0.828 178 D CB -0.434 40.485 40.800 0.198 0.000 0.967 178 D HN 0.344 nan 8.370 nan 0.000 0.464 179 Y N 1.361 121.657 120.300 -0.007 0.000 2.109 179 Y HA -0.162 4.388 4.550 0.000 0.000 0.285 179 Y C 1.967 177.829 175.900 -0.062 0.000 1.131 179 Y CA 1.341 59.405 58.100 -0.061 0.000 1.121 179 Y CB -0.398 37.978 38.460 -0.140 0.000 0.987 179 Y HN -0.096 nan 8.280 nan 0.000 0.495 180 I N -0.313 120.233 120.570 -0.039 0.000 2.145 180 I HA -0.381 3.789 4.170 0.000 0.000 0.244 180 I C 2.195 178.245 176.117 -0.113 0.000 1.075 180 I CA 1.402 62.647 61.300 -0.091 0.000 1.332 180 I CB -0.571 37.440 38.000 0.018 0.000 1.033 180 I HN 0.297 nan 8.210 nan 0.000 0.410 181 L N 0.139 121.343 121.223 -0.031 0.000 2.056 181 L HA -0.162 4.178 4.340 0.000 0.000 0.207 181 L C 2.656 179.473 176.870 -0.090 0.000 1.078 181 L CA 1.769 56.587 54.840 -0.036 0.000 0.749 181 L CB -0.828 41.237 42.059 0.010 0.000 0.901 181 L HN 0.139 nan 8.230 nan 0.000 0.433 182 S N -1.830 113.793 115.700 -0.129 0.000 2.371 182 S HA -0.114 4.356 4.470 0.000 0.000 0.224 182 S C 1.821 176.296 174.600 -0.208 0.000 1.029 182 S CA 1.522 59.636 58.200 -0.144 0.000 0.978 182 S CB -0.262 62.864 63.200 -0.124 0.000 0.833 182 S HN 0.431 nan 8.310 nan 0.000 0.466 183 T N 0.428 114.765 114.554 -0.361 0.000 3.067 183 T HA 0.264 4.614 4.350 0.000 0.000 0.261 183 T C 1.516 176.094 174.700 -0.202 0.000 1.110 183 T CA 0.757 62.668 62.100 -0.315 0.000 1.113 183 T CB -0.279 68.239 68.868 -0.583 0.000 0.917 183 T HN 0.587 nan 8.240 nan 0.000 0.499 184 G N 0.851 109.540 108.800 -0.185 0.000 2.180 184 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 184 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 184 G C 0.202 175.044 174.900 -0.097 0.000 0.989 184 G CA 0.290 45.322 45.100 -0.114 0.000 0.692 184 G HN 0.600 nan 8.290 nan 0.000 0.526 185 C N 0.651 119.884 119.300 -0.113 0.000 2.442 185 C HA 0.757 5.217 4.460 0.000 0.000 0.335 185 C C 0.722 175.710 174.990 -0.004 0.000 1.134 185 C CA -0.575 58.409 59.018 -0.056 0.000 1.344 185 C CB 0.926 28.644 27.740 -0.036 0.000 1.956 185 C HN 1.156 nan 8.230 nan 0.000 0.438 186 A N 5.395 128.197 122.820 -0.029 0.000 2.457 186 A HA 0.560 4.880 4.320 0.000 0.000 0.298 186 A C -2.261 175.300 177.584 -0.038 0.000 1.288 186 A CA -0.627 51.388 52.037 -0.038 0.000 0.956 186 A CB -0.418 18.525 19.000 -0.095 0.000 1.135 186 A HN 0.667 nan 8.150 nan 0.000 0.535 187 P HA 0.305 nan 4.420 nan 0.000 0.271 187 P C -2.579 174.705 177.300 -0.026 0.000 1.216 187 P CA -1.019 62.070 63.100 -0.018 0.000 0.776 187 P CB -0.079 31.612 31.700 -0.016 0.000 0.881 188 P HA 0.163 nan 4.420 nan 0.000 0.275 188 P C 0.866 178.196 177.300 0.049 0.000 1.228 188 P CA 0.281 63.406 63.100 0.041 0.000 0.786 188 P CB 0.234 31.969 31.700 0.059 0.000 0.927 189 G N 1.373 110.229 108.800 0.094 0.000 2.233 189 G HA2 -0.332 3.628 3.960 0.000 0.000 0.270 189 G HA3 -0.332 3.628 3.960 0.000 0.000 0.270 189 G C 0.249 175.178 174.900 0.049 0.000 1.011 189 G CA 0.222 45.381 45.100 0.099 0.000 0.762 189 G HN 0.639 nan 8.290 nan 0.000 0.511 190 K N 0.730 121.134 120.400 0.007 0.000 2.183 190 K HA 0.262 4.582 4.320 0.000 0.000 0.272 190 K C -0.135 176.457 176.600 -0.013 0.000 1.113 190 K CA -0.420 55.848 56.287 -0.031 0.000 0.949 190 K CB 0.025 32.470 32.500 -0.092 0.000 1.365 190 K HN 0.298 nan 8.250 nan 0.000 0.420 191 N N 4.238 122.943 118.700 0.008 0.000 2.295 191 N HA 0.175 4.915 4.740 0.000 0.000 0.293 191 N C 0.455 175.911 175.510 -0.090 0.000 1.040 191 N CA -0.365 52.689 53.050 0.007 0.000 0.840 191 N CB 1.325 39.867 38.487 0.092 0.000 1.468 191 N HN 0.505 nan 8.380 nan 0.000 0.478 192 I N 0.346 120.741 120.570 -0.292 0.000 3.645 192 I HA 0.157 4.327 4.170 0.000 0.000 0.300 192 I C 0.331 176.277 176.117 -0.285 0.000 1.260 192 I CA 0.093 61.193 61.300 -0.334 0.000 1.365 192 I CB -0.037 37.574 38.000 -0.649 0.000 1.077 192 I HN 0.303 nan 8.210 nan 0.000 0.439 193 Y N 0.865 120.948 120.300 -0.362 0.000 2.314 193 Y HA 0.313 4.863 4.550 0.000 0.000 0.294 193 Y C 0.245 175.699 175.900 -0.743 0.000 1.139 193 Y CA -0.271 57.382 58.100 -0.745 0.000 1.162 193 Y CB -0.357 37.448 38.460 -1.092 0.000 1.121 193 Y HN 0.018 nan 8.280 nan 0.000 0.529 194 Y N -0.156 120.208 120.300 0.107 0.000 2.499 194 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 194 Y C -0.010 175.919 175.900 0.048 0.000 0.987 194 Y CA -1.952 56.198 58.100 0.084 0.000 1.044 194 Y CB 1.427 39.917 38.460 0.050 0.000 1.245 194 Y HN -0.352 nan 8.280 nan 0.000 0.461 195 K N 1.343 121.846 120.400 0.171 0.000 2.234 195 K HA 0.374 4.694 4.320 0.000 0.000 0.282 195 K C -0.306 176.357 176.600 0.105 0.000 1.039 195 K CA -0.182 56.169 56.287 0.108 0.000 0.928 195 K CB 0.960 33.506 32.500 0.077 0.000 1.039 195 K HN 0.694 nan 8.250 nan 0.000 0.470 196 S N 2.871 118.625 115.700 0.090 0.000 2.513 196 S HA 0.101 4.571 4.470 0.000 0.000 0.276 196 S C 0.114 174.751 174.600 0.062 0.000 1.254 196 S CA -0.600 57.645 58.200 0.075 0.000 1.053 196 S CB 0.628 63.893 63.200 0.108 0.000 0.958 196 S HN 0.602 nan 8.310 nan 0.000 0.491 197 D N 3.035 123.460 120.400 0.042 0.000 2.349 197 D HA 0.134 4.774 4.640 0.000 0.000 0.214 197 D C -0.247 176.080 176.300 0.044 0.000 1.063 197 D CA 0.097 54.120 54.000 0.038 0.000 0.847 197 D CB 0.324 41.136 40.800 0.021 0.000 0.933 197 D HN 0.258 nan 8.370 nan 0.000 0.513 198 L N 0.506 121.768 121.223 0.065 0.000 2.344 198 L HA 0.286 4.626 4.340 0.000 0.000 0.272 198 L C 0.217 177.153 176.870 0.110 0.000 1.035 198 L CA -0.104 54.786 54.840 0.083 0.000 0.807 198 L CB 1.907 44.036 42.059 0.116 0.000 1.237 198 L HN -0.299 nan 8.230 nan 0.000 0.442 199 T N 3.383 118.001 114.554 0.107 0.000 2.829 199 T HA 0.594 4.944 4.350 0.000 0.000 0.282 199 T C -0.630 174.168 174.700 0.164 0.000 0.990 199 T CA -0.714 61.462 62.100 0.126 0.000 1.028 199 T CB 0.956 69.893 68.868 0.115 0.000 0.951 199 T HN 0.574 nan 8.240 nan 0.000 0.460 200 K N 1.230 121.733 120.400 0.172 0.000 2.469 200 K HA 0.710 5.030 4.320 0.000 0.000 0.254 200 K C -1.782 174.900 176.600 0.137 0.000 0.939 200 K CA -0.989 55.411 56.287 0.188 0.000 0.812 200 K CB 2.213 34.861 32.500 0.246 0.000 1.301 200 K HN 0.393 nan 8.250 nan 0.000 0.433 201 D N 2.016 122.480 120.400 0.107 0.000 2.256 201 D HA 0.427 5.067 4.640 0.000 0.000 0.246 201 D C -0.934 175.351 176.300 -0.025 0.000 1.042 201 D CA -0.603 53.420 54.000 0.039 0.000 0.841 201 D CB 1.153 41.969 40.800 0.026 0.000 1.223 201 D HN 0.565 nan 8.370 nan 0.000 0.470 202 I N 2.481 123.005 120.570 -0.077 0.000 2.404 202 I HA 0.276 4.446 4.170 0.000 0.000 0.293 202 I C -0.153 175.878 176.117 -0.143 0.000 0.992 202 I CA -0.614 60.576 61.300 -0.183 0.000 1.149 202 I CB 2.103 39.973 38.000 -0.217 0.000 1.315 202 I HN 0.270 nan 8.210 nan 0.000 0.446 203 T N 3.804 118.262 114.554 -0.159 0.000 2.794 203 T HA 0.339 4.689 4.350 0.000 0.000 0.280 203 T C -0.133 174.493 174.700 -0.122 0.000 0.987 203 T CA -0.384 61.648 62.100 -0.112 0.000 0.993 203 T CB 1.345 70.158 68.868 -0.092 0.000 0.939 203 T HN 0.458 nan 8.240 nan 0.000 0.449 204 T N 3.279 117.779 114.554 -0.091 0.000 2.758 204 T HA 0.515 4.865 4.350 0.000 0.000 0.285 204 T C -0.135 174.536 174.700 -0.048 0.000 0.981 204 T CA -0.561 61.494 62.100 -0.074 0.000 0.965 204 T CB 0.879 69.707 68.868 -0.065 0.000 0.927 204 T HN 0.492 nan 8.240 nan 0.000 0.448 205 S N 2.061 117.743 115.700 -0.031 0.000 2.537 205 S HA 0.705 5.175 4.470 0.000 0.000 0.301 205 S C -0.465 174.126 174.600 -0.015 0.000 1.092 205 S CA -0.780 57.406 58.200 -0.025 0.000 1.048 205 S CB 1.615 64.802 63.200 -0.022 0.000 1.053 205 S HN 0.479 nan 8.310 nan 0.000 0.501 206 V N 3.131 123.032 119.914 -0.021 0.000 2.487 206 V HA 0.475 4.595 4.120 0.000 0.000 0.298 206 V C -0.796 175.286 176.094 -0.021 0.000 1.028 206 V CA -0.702 61.583 62.300 -0.025 0.000 0.860 206 V CB 1.502 33.306 31.823 -0.033 0.000 0.991 206 V HN 0.739 nan 8.190 nan 0.000 0.427 207 L N 4.831 126.045 121.223 -0.014 0.000 2.296 207 L HA 0.746 5.086 4.340 0.000 0.000 0.286 207 L C 0.077 176.955 176.870 0.013 0.000 1.023 207 L CA 0.660 55.504 54.840 0.006 0.000 0.812 207 L CB 1.861 43.940 42.059 0.033 0.000 1.223 207 L HN 0.732 nan 8.230 nan 0.000 0.421 208 T N 4.483 119.039 114.554 0.004 0.000 2.792 208 T HA 0.575 4.925 4.350 0.000 0.000 0.280 208 T C -0.778 173.918 174.700 -0.007 0.000 0.990 208 T CA -0.398 61.702 62.100 -0.000 0.000 0.960 208 T CB 1.463 70.323 68.868 -0.014 0.000 0.939 208 T HN 0.312 nan 8.240 nan 0.000 0.439 209 V N 5.031 124.935 119.914 -0.017 0.000 2.384 209 V HA 0.383 4.503 4.120 0.000 0.000 0.287 209 V C 0.660 176.725 176.094 -0.049 0.000 1.020 209 V CA -0.664 61.602 62.300 -0.056 0.000 0.850 209 V CB 0.613 32.352 31.823 -0.140 0.000 0.987 209 V HN 1.094 nan 8.190 nan 0.000 0.436 210 N N 2.940 121.616 118.700 -0.041 0.000 1.249 210 N HA -0.332 4.408 4.740 0.000 0.000 0.100 210 N C 0.977 176.474 175.510 -0.021 0.000 0.804 210 N CA 1.482 54.514 53.050 -0.030 0.000 0.834 210 N CB -0.518 37.950 38.487 -0.033 0.000 0.912 210 N HN 0.828 nan 8.380 nan 0.000 0.683 211 N N 1.188 119.880 118.700 -0.014 0.000 2.461 211 N HA -0.019 4.721 4.740 0.000 0.000 0.188 211 N C -0.931 174.576 175.510 -0.006 0.000 1.134 211 N CA 0.159 53.203 53.050 -0.010 0.000 0.878 211 N CB 0.099 38.583 38.487 -0.006 0.000 0.972 211 N HN 0.261 nan 8.380 nan 0.000 0.456 212 K N 0.310 120.708 120.400 -0.003 0.000 2.263 212 K HA 0.499 4.819 4.320 0.000 0.000 0.272 212 K C -0.491 176.115 176.600 0.010 0.000 1.033 212 K CA -0.732 55.560 56.287 0.009 0.000 0.884 212 K CB 1.791 34.310 32.500 0.032 0.000 1.107 212 K HN -0.143 nan 8.250 nan 0.000 0.460 213 A N 2.574 125.380 122.820 -0.023 0.000 2.573 213 A HA -0.082 4.238 4.320 0.000 0.000 0.250 213 A C 0.192 177.719 177.584 -0.094 0.000 1.049 213 A CA 0.357 52.353 52.037 -0.068 0.000 0.767 213 A CB -0.328 18.598 19.000 -0.124 0.000 0.965 213 A HN 0.996 nan 8.150 nan 0.000 0.514 214 H N 1.490 120.451 119.070 -0.181 0.000 2.927 214 H HA 0.538 5.094 4.556 0.000 0.000 0.255 214 H C -0.024 175.186 175.328 -0.197 0.000 0.974 214 H CA 0.984 56.941 56.048 -0.152 0.000 1.199 214 H CB 0.332 30.070 29.762 -0.041 0.000 1.447 214 H HN 0.712 nan 8.280 nan 0.000 0.467 215 M N 0.516 119.977 119.600 -0.231 0.000 2.490 215 M HA 0.414 4.894 4.480 0.000 0.000 0.286 215 M C -2.112 174.119 176.300 -0.116 0.000 1.185 215 M CA -0.727 54.446 55.300 -0.212 0.000 0.912 215 M CB 1.891 34.413 32.600 -0.130 0.000 1.744 215 M HN -0.171 nan 8.290 nan 0.000 0.494 216 V N 2.723 122.613 119.914 -0.040 0.000 2.409 216 V HA 0.598 4.718 4.120 0.000 0.000 0.291 216 V C -0.458 175.750 176.094 0.190 0.000 1.020 216 V CA -0.399 61.939 62.300 0.063 0.000 0.848 216 V CB 1.815 33.688 31.823 0.083 0.000 0.990 216 V HN 0.907 nan 8.190 nan 0.000 0.430 217 T N 6.453 121.070 114.554 0.106 0.000 2.797 217 T HA 0.675 5.025 4.350 0.000 0.000 0.279 217 T C -0.721 174.015 174.700 0.061 0.000 0.991 217 T CA -0.362 61.792 62.100 0.090 0.000 0.979 217 T CB 1.299 70.177 68.868 0.016 0.000 0.943 217 T HN 0.213 nan 8.240 nan 0.000 0.444 218 L N 3.466 124.735 121.223 0.076 0.000 2.333 218 L HA 0.414 4.754 4.340 0.000 0.000 0.280 218 L C -0.143 176.584 176.870 -0.239 0.000 1.004 218 L CA -0.417 54.331 54.840 -0.155 0.000 0.820 218 L CB 1.665 43.555 42.059 -0.282 0.000 1.247 218 L HN 0.585 nan 8.230 nan 0.000 0.416 219 D N 3.347 123.584 120.400 -0.272 0.000 2.274 219 D HA 0.216 4.856 4.640 0.000 0.000 0.239 219 D C -1.044 175.047 176.300 -0.350 0.000 1.104 219 D CA -0.012 53.854 54.000 -0.223 0.000 0.840 219 D CB 1.025 41.755 40.800 -0.118 0.000 1.100 219 D HN 0.284 nan 8.370 nan 0.000 0.477 220 Y N 0.901 120.941 120.300 -0.433 0.000 2.342 220 Y HA 0.178 4.728 4.550 0.000 0.000 0.338 220 Y C 0.756 176.494 175.900 -0.270 0.000 0.965 220 Y CA -0.551 57.276 58.100 -0.454 0.000 1.159 220 Y CB 1.503 39.367 38.460 -0.993 0.000 1.157 220 Y HN 0.032 nan 8.280 nan 0.000 0.486 221 T N 4.267 118.846 114.554 0.040 0.000 2.733 221 T HA 0.405 4.755 4.350 0.000 0.000 0.294 221 T C -0.277 174.547 174.700 0.207 0.000 0.956 221 T CA -0.530 61.646 62.100 0.126 0.000 0.987 221 T CB 0.336 69.269 68.868 0.110 0.000 0.920 221 T HN 0.244 nan 8.240 nan 0.000 0.470 222 V N 4.465 124.520 119.914 0.235 0.000 2.398 222 V HA 0.310 4.430 4.120 0.000 0.000 0.286 222 V C 0.452 176.631 176.094 0.142 0.000 1.026 222 V CA -0.905 61.523 62.300 0.214 0.000 0.868 222 V CB 1.603 33.564 31.823 0.231 0.000 0.982 222 V HN 0.822 nan 8.190 nan 0.000 0.443 223 Q N 3.814 123.651 119.800 0.061 0.000 2.300 223 Q HA 0.261 4.601 4.340 0.000 0.000 0.262 223 Q C -0.602 175.255 176.000 -0.238 0.000 1.109 223 Q CA -0.085 55.505 55.803 -0.355 0.000 0.905 223 Q CB 1.278 29.898 28.738 -0.196 0.000 1.280 223 Q HN 0.702 nan 8.270 nan 0.000 0.426 224 V N 6.445 126.200 119.914 -0.265 0.000 2.364 224 V HA 0.276 4.396 4.120 0.000 0.000 0.272 224 V C -2.234 173.768 176.094 -0.154 0.000 1.036 224 V CA -1.828 60.390 62.300 -0.136 0.000 0.880 224 V CB 1.522 33.308 31.823 -0.062 0.000 0.991 224 V HN 0.763 nan 8.190 nan 0.000 0.460 225 P HA 0.062 nan 4.420 nan 0.000 0.216 225 P C 1.095 178.357 177.300 -0.064 0.000 1.153 225 P CA 1.462 64.511 63.100 -0.084 0.000 0.848 225 P CB 0.188 31.859 31.700 -0.048 0.000 0.787 226 G N -1.203 107.569 108.800 -0.046 0.000 3.523 226 G HA2 0.305 4.265 3.960 0.000 0.000 0.270 226 G HA3 0.305 4.265 3.960 0.000 0.000 0.270 226 G C 0.749 175.634 174.900 -0.025 0.000 1.134 226 G CA 0.284 45.367 45.100 -0.029 0.000 0.825 226 G HN 0.279 nan 8.290 nan 0.000 0.534 227 A N -0.110 122.687 122.820 -0.038 0.000 2.574 227 A HA 0.713 5.033 4.320 0.000 0.000 0.283 227 A C 1.126 178.706 177.584 -0.007 0.000 1.270 227 A CA 0.356 52.380 52.037 -0.021 0.000 0.945 227 A CB 0.141 19.124 19.000 -0.027 0.000 1.127 227 A HN 0.467 nan 8.150 nan 0.000 0.522 228 G N -0.793 108.006 108.800 -0.002 0.000 3.122 228 G HA2 0.444 4.404 3.960 0.000 0.000 0.180 228 G HA3 0.444 4.404 3.960 0.000 0.000 0.180 228 G C 0.548 175.459 174.900 0.017 0.000 1.279 228 G CA -0.363 44.747 45.100 0.018 0.000 0.987 228 G HN 0.188 nan 8.290 nan 0.000 0.589 229 R N -0.335 120.178 120.500 0.023 0.000 2.060 229 R HA 0.131 4.471 4.340 0.000 0.000 0.206 229 R C 0.486 176.796 176.300 0.016 0.000 1.226 229 R CA 0.911 57.023 56.100 0.020 0.000 1.002 229 R CB -0.345 29.968 30.300 0.022 0.000 0.791 229 R HN 0.368 nan 8.270 nan 0.000 0.489 230 D N 0.207 120.618 120.400 0.017 0.000 2.934 230 D HA 0.183 4.823 4.640 0.000 0.000 0.237 230 D C 0.232 176.540 176.300 0.013 0.000 1.158 230 D CA 0.860 54.869 54.000 0.014 0.000 0.971 230 D CB 0.259 41.069 40.800 0.015 0.000 1.123 230 D HN 0.705 nan 8.370 nan 0.000 0.467 231 G N 0.373 109.179 108.800 0.009 0.000 2.175 231 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 231 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 231 G C 0.649 175.550 174.900 0.001 0.000 0.982 231 G CA 0.008 45.110 45.100 0.005 0.000 0.641 231 G HN 0.691 nan 8.290 nan 0.000 0.527 232 A N 1.362 124.187 122.820 0.008 0.000 2.406 232 A HA 0.678 4.998 4.320 0.000 0.000 0.243 232 A C -1.165 176.405 177.584 -0.023 0.000 1.082 232 A CA -0.282 51.760 52.037 0.009 0.000 0.786 232 A CB 0.429 19.450 19.000 0.035 0.000 1.029 232 A HN 0.315 nan 8.150 nan 0.000 0.495 233 P HA 0.366 nan 4.420 nan 0.000 0.279 233 P C 0.095 177.259 177.300 -0.226 0.000 1.252 233 P CA 0.053 63.045 63.100 -0.180 0.000 0.811 233 P CB 1.323 32.851 31.700 -0.286 0.000 1.035 234 G N 0.447 109.086 108.800 -0.270 0.000 2.552 234 G HA2 0.642 4.602 3.960 0.000 0.000 0.318 234 G HA3 0.642 4.602 3.960 0.000 0.000 0.318 234 G C -1.552 173.018 174.900 -0.550 0.000 1.240 234 G CA -0.617 44.357 45.100 -0.210 0.000 1.002 234 G HN 0.349 nan 8.290 nan 0.000 0.493 235 F N -0.374 119.608 119.950 0.053 0.000 2.556 235 F HA 0.633 5.160 4.527 0.000 0.000 0.314 235 F C 0.428 176.271 175.800 0.073 0.000 1.106 235 F CA -0.429 57.608 58.000 0.062 0.000 0.911 235 F CB 2.779 41.809 39.000 0.050 0.000 1.190 235 F HN 0.453 nan 8.300 nan 0.000 0.448 236 S N 1.542 117.377 115.700 0.225 0.000 2.720 236 S HA 0.738 5.208 4.470 0.000 0.000 0.287 236 S C -1.531 173.200 174.600 0.218 0.000 1.168 236 S CA -1.168 57.149 58.200 0.195 0.000 0.832 236 S CB 2.739 66.037 63.200 0.162 0.000 1.166 236 S HN 0.546 nan 8.310 nan 0.000 0.493 237 K N 0.321 120.853 120.400 0.221 0.000 2.502 237 K HA 0.706 5.026 4.320 0.000 0.000 0.257 237 K C -1.889 174.896 176.600 0.308 0.000 0.938 237 K CA -0.713 55.691 56.287 0.196 0.000 0.819 237 K CB 1.247 33.817 32.500 0.118 0.000 1.333 237 K HN 0.630 nan 8.250 nan 0.000 0.434 238 F N -0.111 119.920 119.950 0.135 0.000 2.715 238 F HA 0.657 5.184 4.527 0.000 0.000 0.318 238 F C -1.421 174.478 175.800 0.165 0.000 1.141 238 F CA -1.131 56.937 58.000 0.113 0.000 0.950 238 F CB 1.242 40.306 39.000 0.108 0.000 1.374 238 F HN 0.458 nan 8.300 nan 0.000 0.477 239 R N 1.713 122.378 120.500 0.275 0.000 2.744 239 R HA 0.850 5.190 4.340 0.000 0.000 0.279 239 R C -2.515 173.912 176.300 0.211 0.000 0.977 239 R CA -0.790 55.396 56.100 0.142 0.000 0.906 239 R CB 2.243 32.578 30.300 0.058 0.000 1.197 239 R HN 0.891 nan 8.270 nan 0.000 0.463 240 L N 0.962 122.289 121.223 0.173 0.000 2.518 240 L HA 0.572 4.912 4.340 0.000 0.000 0.257 240 L C -1.418 175.348 176.870 -0.174 0.000 0.980 240 L CA -0.232 54.630 54.840 0.037 0.000 0.837 240 L CB 2.635 44.843 42.059 0.248 0.000 1.410 240 L HN 0.768 nan 8.230 nan 0.000 0.410 241 S N 1.214 116.626 115.700 -0.481 0.000 2.634 241 S HA 0.923 5.393 4.470 0.000 0.000 0.296 241 S C -1.762 172.286 174.600 -0.920 0.000 1.104 241 S CA -0.316 57.592 58.200 -0.488 0.000 0.920 241 S CB 1.772 64.856 63.200 -0.193 0.000 1.111 241 S HN 0.432 nan 8.310 nan 0.000 0.493 242 Y N -0.468 119.876 120.300 0.074 0.000 2.609 242 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 242 Y C -1.200 174.637 175.900 -0.104 0.000 1.129 242 Y CA -1.086 57.058 58.100 0.073 0.000 1.040 242 Y CB 0.783 39.306 38.460 0.105 0.000 1.310 242 Y HN 0.675 nan 8.280 nan 0.000 0.460 243 Y N 4.759 125.046 120.300 -0.021 0.000 2.365 243 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 243 Y C -2.343 173.220 175.900 -0.561 0.000 1.016 243 Y CA -2.836 55.111 58.100 -0.254 0.000 1.196 243 Y CB 1.250 39.592 38.460 -0.196 0.000 1.167 243 Y HN 0.209 nan 8.280 nan 0.000 0.509 244 P HA 0.044 nan 4.420 nan 0.000 0.256 244 P C -1.260 175.631 177.300 -0.681 0.000 1.688 244 P CA 0.309 62.686 63.100 -1.205 0.000 1.162 244 P CB -0.639 30.665 31.700 -0.660 0.000 1.870 245 H N 1.126 120.035 119.070 -0.268 0.000 3.017 245 H HA 0.120 4.676 4.556 0.000 0.000 0.276 245 H C 0.506 175.886 175.328 0.086 0.000 1.062 245 H CA 0.033 56.141 56.048 0.100 0.000 1.486 245 H CB 0.053 29.860 29.762 0.075 0.000 1.507 245 H HN 0.365 nan 8.280 nan 0.000 0.508 246 C N 4.222 123.646 119.300 0.207 0.000 2.539 246 C HA -0.032 4.428 4.460 0.000 0.000 0.392 246 C C 2.088 177.169 174.990 0.152 0.000 1.269 246 C CA -0.566 58.562 59.018 0.184 0.000 2.250 246 C CB 0.206 28.031 27.740 0.141 0.000 2.584 246 C HN 0.864 nan 8.230 nan 0.000 0.589 247 L N 3.765 125.069 121.223 0.135 0.000 2.046 247 L HA -0.063 4.277 4.340 0.000 0.000 0.208 247 L C 2.371 179.325 176.870 0.140 0.000 1.077 247 L CA 2.611 57.500 54.840 0.082 0.000 0.747 247 L CB -0.897 40.949 42.059 -0.354 0.000 0.896 247 L HN 0.796 nan 8.230 nan 0.000 0.432 248 A N -0.962 121.916 122.820 0.097 0.000 1.930 248 A HA -0.165 4.155 4.320 0.000 0.000 0.217 248 A C 2.471 180.119 177.584 0.107 0.000 1.175 248 A CA 1.799 53.892 52.037 0.094 0.000 0.627 248 A CB -1.027 18.016 19.000 0.071 0.000 0.815 248 A HN 0.674 nan 8.150 nan 0.000 0.443 249 S N -1.168 114.615 115.700 0.139 0.000 2.368 249 S HA -0.153 4.317 4.470 0.000 0.000 0.224 249 S C 1.861 176.533 174.600 0.119 0.000 1.029 249 S CA 1.364 59.648 58.200 0.139 0.000 0.988 249 S CB -0.757 62.562 63.200 0.197 0.000 0.838 249 S HN 0.463 nan 8.310 nan 0.000 0.462 250 F N 2.830 122.809 119.950 0.049 0.000 2.102 250 F HA -0.043 4.484 4.527 0.000 0.000 0.298 250 F C 2.627 178.392 175.800 -0.059 0.000 1.105 250 F CA 1.885 59.859 58.000 -0.043 0.000 1.239 250 F CB -0.934 37.949 39.000 -0.196 0.000 0.991 250 F HN 0.169 nan 8.300 nan 0.000 0.474 251 T N -0.035 114.622 114.554 0.170 0.000 2.720 251 T HA -0.263 4.087 4.350 0.000 0.000 0.268 251 T C 1.902 176.510 174.700 -0.153 0.000 1.037 251 T CA 1.697 63.820 62.100 0.039 0.000 1.144 251 T CB -0.399 68.545 68.868 0.126 0.000 0.864 251 T HN 0.432 nan 8.240 nan 0.000 0.444 252 E N 0.370 120.515 120.200 -0.091 0.000 2.017 252 E HA -0.143 4.207 4.350 0.000 0.000 0.193 252 E C 2.239 178.753 176.600 -0.142 0.000 0.997 252 E CA 1.023 57.367 56.400 -0.092 0.000 0.804 252 E CB -0.196 29.483 29.700 -0.035 0.000 0.757 252 E HN 0.223 nan 8.360 nan 0.000 0.448 253 L N 0.798 121.904 121.223 -0.195 0.000 1.997 253 L HA -0.201 4.139 4.340 0.000 0.000 0.216 253 L C 2.615 179.282 176.870 -0.338 0.000 1.074 253 L CA 1.430 56.113 54.840 -0.261 0.000 0.763 253 L CB -1.010 40.836 42.059 -0.356 0.000 0.890 253 L HN 0.113 nan 8.230 nan 0.000 0.434 254 V N -1.175 118.440 119.914 -0.497 0.000 2.515 254 V HA -0.286 3.834 4.120 0.000 0.000 0.250 254 V C 2.344 178.407 176.094 -0.051 0.000 1.058 254 V CA 1.669 63.757 62.300 -0.352 0.000 1.064 254 V CB -0.118 31.460 31.823 -0.409 0.000 0.675 254 V HN 0.622 nan 8.190 nan 0.000 0.461 255 Q N -0.784 118.974 119.800 -0.069 0.000 2.269 255 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 255 Q C 2.146 178.181 176.000 0.059 0.000 0.946 255 Q CA 1.247 57.078 55.803 0.046 0.000 0.877 255 Q CB -0.064 28.641 28.738 -0.056 0.000 0.963 255 Q HN 0.725 nan 8.270 nan 0.000 0.472 256 E N 0.880 121.063 120.200 -0.028 0.000 2.153 256 E HA -0.186 4.164 4.350 0.000 0.000 0.194 256 E C 1.747 178.309 176.600 -0.063 0.000 0.988 256 E CA 0.881 57.260 56.400 -0.036 0.000 0.811 256 E CB 0.023 29.687 29.700 -0.061 0.000 0.746 256 E HN 0.344 nan 8.360 nan 0.000 0.466 257 A N 0.061 122.801 122.820 -0.133 0.000 1.969 257 A HA -0.099 4.221 4.320 0.000 0.000 0.218 257 A C 1.554 178.910 177.584 -0.381 0.000 1.169 257 A CA 0.754 52.628 52.037 -0.271 0.000 0.635 257 A CB -0.510 18.236 19.000 -0.424 0.000 0.810 257 A HN 0.320 nan 8.150 nan 0.000 0.445 258 F N -0.377 119.545 119.950 -0.047 0.000 2.811 258 F HA 0.291 4.818 4.527 0.000 0.000 0.301 258 F C 1.924 177.716 175.800 -0.013 0.000 1.151 258 F CA 0.449 58.436 58.000 -0.021 0.000 1.412 258 F CB -0.211 38.783 39.000 -0.010 0.000 1.113 258 F HN 0.353 nan 8.300 nan 0.000 0.579 259 G N 0.207 109.056 108.800 0.082 0.000 2.168 259 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 259 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 259 G C 1.383 176.329 174.900 0.076 0.000 0.997 259 G CA 0.313 45.449 45.100 0.059 0.000 0.708 259 G HN 1.159 nan 8.290 nan 0.000 0.520 260 G N -1.253 107.612 108.800 0.108 0.000 2.199 260 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 260 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 260 G C 0.501 175.446 174.900 0.075 0.000 0.982 260 G CA 0.784 45.929 45.100 0.075 0.000 0.632 260 G HN 1.201 nan 8.290 nan 0.000 0.529 261 R N 0.871 121.435 120.500 0.106 0.000 3.701 261 R HA 0.500 4.840 4.340 0.000 0.000 0.210 261 R C 0.346 176.667 176.300 0.034 0.000 1.598 261 R CA 0.455 56.602 56.100 0.078 0.000 1.427 261 R CB -0.650 29.709 30.300 0.098 0.000 1.339 261 R HN 0.729 nan 8.270 nan 0.000 0.720 262 C N -1.712 117.566 119.300 -0.038 0.000 3.170 262 C HA 0.412 4.872 4.460 0.000 0.000 0.319 262 C C -0.564 174.374 174.990 -0.087 0.000 1.260 262 C CA -1.394 57.510 59.018 -0.190 0.000 1.374 262 C CB 1.610 29.076 27.740 -0.455 0.000 1.739 262 C HN 0.534 nan 8.230 nan 0.000 0.479 263 Q N 0.493 120.243 119.800 -0.083 0.000 2.260 263 Q HA 0.586 4.926 4.340 0.000 0.000 0.242 263 Q C -0.868 175.141 176.000 0.016 0.000 0.932 263 Q CA 0.071 55.868 55.803 -0.010 0.000 0.891 263 Q CB 1.196 29.931 28.738 -0.005 0.000 1.222 263 Q HN 0.856 nan 8.270 nan 0.000 0.453 264 H N -0.321 118.739 119.070 -0.017 0.000 2.877 264 H HA 0.482 5.038 4.556 0.000 0.000 0.347 264 H C -1.655 173.699 175.328 0.044 0.000 1.042 264 H CA -0.396 55.662 56.048 0.018 0.000 1.276 264 H CB 1.242 31.029 29.762 0.041 0.000 1.681 264 H HN 0.558 nan 8.280 nan 0.000 0.521 265 S N 3.817 119.233 115.700 -0.472 0.000 2.548 265 S HA 0.545 5.015 4.470 0.000 0.000 0.286 265 S C -1.254 173.123 174.600 -0.371 0.000 1.098 265 S CA -0.799 57.232 58.200 -0.281 0.000 0.930 265 S CB 1.870 65.016 63.200 -0.089 0.000 1.070 265 S HN 0.628 nan 8.310 nan 0.000 0.480 266 V N 3.323 123.099 119.914 -0.229 0.000 2.577 266 V HA 0.676 4.796 4.120 0.000 0.000 0.303 266 V C -1.638 174.417 176.094 -0.065 0.000 1.042 266 V CA -0.631 61.508 62.300 -0.269 0.000 0.872 266 V CB 1.174 32.767 31.823 -0.382 0.000 0.998 266 V HN 0.738 nan 8.190 nan 0.000 0.423 267 L N 5.548 126.718 121.223 -0.089 0.000 2.400 267 L HA 0.924 5.264 4.340 0.000 0.000 0.264 267 L C 1.097 177.946 176.870 -0.035 0.000 1.061 267 L CA 1.117 55.924 54.840 -0.055 0.000 0.799 267 L CB 1.616 43.560 42.059 -0.190 0.000 1.240 267 L HN 0.776 nan 8.230 nan 0.000 0.461 268 G N -0.896 107.880 108.800 -0.041 0.000 2.727 268 G HA2 0.137 4.097 3.960 0.000 0.000 0.212 268 G HA3 0.137 4.097 3.960 0.000 0.000 0.212 268 G C 0.266 175.025 174.900 -0.236 0.000 2.076 268 G CA 0.147 45.234 45.100 -0.021 0.000 0.744 268 G HN 0.533 nan 8.290 nan 0.000 0.775 269 D N -0.026 120.275 120.400 -0.166 0.000 2.237 269 D HA 0.124 4.764 4.640 0.000 0.000 0.267 269 D C 1.763 177.627 176.300 -0.726 0.000 1.226 269 D CA 0.428 54.164 54.000 -0.440 0.000 0.947 269 D CB -0.179 40.457 40.800 -0.273 0.000 0.941 269 D HN 0.134 nan 8.370 nan 0.000 0.333 270 F N 1.062 120.868 119.950 -0.240 0.000 2.732 270 F HA 0.127 4.654 4.527 0.000 0.000 0.303 270 F C 1.018 176.651 175.800 -0.278 0.000 1.110 270 F CA 0.043 57.819 58.000 -0.374 0.000 1.355 270 F CB 0.150 38.965 39.000 -0.307 0.000 1.081 270 F HN -0.189 nan 8.300 nan 0.000 0.565 271 K N 0.734 121.070 120.400 -0.106 0.000 2.238 271 K HA 0.497 4.817 4.320 0.000 0.000 0.239 271 K C -3.011 173.586 176.600 -0.006 0.000 0.987 271 K CA -2.024 54.240 56.287 -0.037 0.000 0.857 271 K CB 0.698 33.162 32.500 -0.060 0.000 1.154 271 K HN -0.246 nan 8.250 nan 0.000 0.439 272 P HA -0.085 nan 4.420 nan 0.000 0.269 272 P C -1.155 176.227 177.300 0.138 0.000 1.217 272 P CA 0.159 63.299 63.100 0.066 0.000 0.783 272 P CB 0.177 31.903 31.700 0.042 0.000 0.898 273 Y N 1.591 121.904 120.300 0.022 0.000 2.326 273 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 273 Y C -0.233 175.693 175.900 0.045 0.000 0.962 273 Y CA -1.031 57.106 58.100 0.062 0.000 1.167 273 Y CB 1.265 39.790 38.460 0.109 0.000 1.148 273 Y HN 0.162 nan 8.280 nan 0.000 0.463 274 R N 7.496 127.631 120.500 -0.608 0.000 2.310 274 R HA 0.417 4.757 4.340 0.000 0.000 0.324 274 R C -2.782 173.043 176.300 -0.791 0.000 0.955 274 R CA -2.577 53.251 56.100 -0.454 0.000 0.830 274 R CB 0.885 31.045 30.300 -0.234 0.000 1.154 274 R HN 0.430 nan 8.270 nan 0.000 0.458 275 P HA 0.061 nan 4.420 nan 0.000 0.266 275 P C 0.298 177.498 177.300 -0.167 0.000 1.215 275 P CA 0.550 63.469 63.100 -0.302 0.000 0.763 275 P CB 0.931 32.633 31.700 0.004 0.000 0.806 276 G N 2.244 110.988 108.800 -0.094 0.000 2.157 276 G HA2 -0.199 3.761 3.960 0.000 0.000 0.239 276 G HA3 -0.199 3.761 3.960 0.000 0.000 0.239 276 G C 0.197 175.064 174.900 -0.054 0.000 0.982 276 G CA 0.123 45.202 45.100 -0.035 0.000 0.650 276 G HN 0.781 nan 8.290 nan 0.000 0.527 277 Q N -0.227 119.502 119.800 -0.118 0.000 2.524 277 Q HA 0.637 4.977 4.340 0.000 0.000 0.246 277 Q C 1.674 177.693 176.000 0.032 0.000 1.063 277 Q CA 0.491 56.264 55.803 -0.049 0.000 0.945 277 Q CB 0.813 29.508 28.738 -0.071 0.000 1.292 277 Q HN 0.889 nan 8.270 nan 0.000 0.518 278 A N 2.083 124.935 122.820 0.054 0.000 1.858 278 A HA -0.180 4.140 4.320 0.000 0.000 0.216 278 A C 0.645 178.287 177.584 0.097 0.000 1.190 278 A CA 0.922 53.001 52.037 0.069 0.000 0.617 278 A CB -0.799 18.240 19.000 0.066 0.000 0.827 278 A HN 0.789 nan 8.150 nan 0.000 0.443 279 Y N 1.304 121.608 120.300 0.006 0.000 2.677 279 Y HA 0.287 4.837 4.550 0.000 0.000 0.335 279 Y C 0.427 176.341 175.900 0.023 0.000 1.162 279 Y CA -0.254 57.840 58.100 -0.009 0.000 1.483 279 Y CB 0.473 38.922 38.460 -0.018 0.000 1.209 279 Y HN 0.289 nan 8.280 nan 0.000 0.528 280 V N 8.046 127.643 119.914 -0.528 0.000 2.368 280 V HA 0.521 4.641 4.120 0.000 0.000 0.266 280 V C -2.664 172.908 176.094 -0.871 0.000 1.045 280 V CA -2.205 59.822 62.300 -0.456 0.000 0.899 280 V CB 0.448 32.094 31.823 -0.296 0.000 1.006 280 V HN 0.677 nan 8.190 nan 0.000 0.470 281 P HA 0.351 nan 4.420 nan 0.000 0.274 281 P C 0.509 177.331 177.300 -0.796 0.000 1.231 281 P CA -0.342 62.297 63.100 -0.769 0.000 0.790 281 P CB 1.027 32.275 31.700 -0.753 0.000 0.951 282 C N -0.052 118.860 119.300 -0.646 0.000 2.464 282 C HA 0.071 4.531 4.460 0.000 0.000 0.278 282 C C 0.506 174.961 174.990 -0.892 0.000 1.375 282 C CA 0.769 59.385 59.018 -0.670 0.000 1.761 282 C CB -1.241 26.233 27.740 -0.443 0.000 1.944 282 C HN 0.493 nan 8.230 nan 0.000 0.509 283 Y N -1.841 117.981 120.300 -0.796 0.000 2.504 283 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 283 Y C -0.573 174.787 175.900 -0.901 0.000 1.023 283 Y CA -0.922 56.736 58.100 -0.737 0.000 1.020 283 Y CB 0.957 39.029 38.460 -0.647 0.000 1.282 283 Y HN -0.070 nan 8.280 nan 0.000 0.454 284 F N 4.045 123.719 119.950 -0.460 0.000 2.427 284 F HA 0.564 5.091 4.527 0.000 0.000 0.346 284 F C -0.109 175.468 175.800 -0.372 0.000 1.120 284 F CA -1.032 56.661 58.000 -0.512 0.000 1.033 284 F CB 0.936 39.540 39.000 -0.660 0.000 1.126 284 F HN 0.142 nan 8.300 nan 0.000 0.462 285 I N 3.370 123.865 120.570 -0.125 0.000 2.359 285 I HA 0.349 4.519 4.170 0.000 0.000 0.294 285 I C -0.326 175.763 176.117 -0.047 0.000 0.987 285 I CA -0.678 60.597 61.300 -0.041 0.000 1.225 285 I CB 1.169 39.063 38.000 -0.177 0.000 1.366 285 I HN 0.507 nan 8.210 nan 0.000 0.466 286 H N 4.800 123.901 119.070 0.052 0.000 2.459 286 H HA 0.457 5.013 4.556 0.000 0.000 0.332 286 H C -0.809 174.556 175.328 0.062 0.000 1.094 286 H CA -0.632 55.457 56.048 0.068 0.000 1.224 286 H CB 3.201 33.120 29.762 0.261 0.000 1.449 286 H HN 0.413 nan 8.280 nan 0.000 0.484 287 V N 6.150 126.104 119.914 0.068 0.000 2.444 287 V HA 0.334 4.454 4.120 0.000 0.000 0.294 287 V C -1.361 174.725 176.094 -0.014 0.000 1.022 287 V CA -0.593 61.750 62.300 0.072 0.000 0.850 287 V CB 1.100 32.996 31.823 0.121 0.000 0.992 287 V HN 0.514 nan 8.190 nan 0.000 0.426 288 L N 6.047 127.265 121.223 -0.008 0.000 2.346 288 L HA 0.639 4.979 4.340 0.000 0.000 0.276 288 L C -0.269 176.486 176.870 -0.193 0.000 1.006 288 L CA -0.527 54.246 54.840 -0.110 0.000 0.817 288 L CB 1.824 43.763 42.059 -0.199 0.000 1.272 288 L HN 0.740 nan 8.230 nan 0.000 0.421 289 K N 2.684 122.957 120.400 -0.212 0.000 2.244 289 K HA 0.282 4.602 4.320 0.000 0.000 0.260 289 K C -0.376 176.064 176.600 -0.268 0.000 0.951 289 K CA -0.702 55.483 56.287 -0.171 0.000 0.826 289 K CB 1.734 34.197 32.500 -0.061 0.000 1.108 289 K HN 0.458 nan 8.250 nan 0.000 0.433 290 K N 2.654 122.933 120.400 -0.202 0.000 2.349 290 K HA 0.044 4.364 4.320 0.000 0.000 0.289 290 K C -0.587 175.993 176.600 -0.034 0.000 1.064 290 K CA 0.017 56.225 56.287 -0.132 0.000 0.947 290 K CB 0.385 32.940 32.500 0.091 0.000 1.007 290 K HN 0.637 nan 8.250 nan 0.000 0.478 291 T N 1.412 115.946 114.554 -0.034 0.000 3.375 291 T HA 0.568 4.918 4.350 0.000 0.000 0.363 291 T C 0.217 174.933 174.700 0.027 0.000 1.837 291 T CA -0.205 61.895 62.100 0.001 0.000 1.445 291 T CB 0.629 69.493 68.868 -0.005 0.000 1.089 291 T HN 0.761 nan 8.240 nan 0.000 0.722 292 G N 0.000 108.826 108.800 0.043 0.000 5.446 292 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 292 G CA 0.000 45.134 45.100 0.056 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925