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 1q7c_1_B DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANF DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.228 175.510 -0.469 0.000 1.280 2 N CA 0.000 52.870 53.050 -0.300 0.000 0.885 2 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 3 F N 1.179 121.135 119.950 0.011 0.000 2.983 3 F HA 0.293 4.820 4.527 -0.001 0.000 0.307 3 F C 1.102 176.905 175.800 0.004 0.000 1.218 3 F CA -0.480 57.524 58.000 0.006 0.000 1.323 3 F CB 0.248 39.254 39.000 0.011 0.000 0.989 3 F HN 0.369 nan 8.300 nan 0.000 0.509 4 E N 0.626 120.879 120.200 0.089 0.000 2.415 4 E HA 0.332 4.681 4.350 -0.001 0.000 0.260 4 E C 1.309 177.943 176.600 0.056 0.000 1.016 4 E CA 0.969 57.409 56.400 0.067 0.000 0.924 4 E CB 0.285 30.001 29.700 0.027 0.000 0.961 4 E HN 0.635 nan 8.360 nan 0.000 0.459 5 G N 3.862 112.702 108.800 0.066 0.000 2.176 5 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 5 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 5 G C 0.003 174.941 174.900 0.063 0.000 0.979 5 G CA 0.011 45.143 45.100 0.054 0.000 0.641 5 G HN 0.425 nan 8.290 nan 0.000 0.530 6 K N 0.349 120.806 120.400 0.094 0.000 2.143 6 K HA 0.673 4.993 4.320 -0.001 0.000 0.272 6 K C 0.363 177.000 176.600 0.062 0.000 1.001 6 K CA -0.562 55.787 56.287 0.102 0.000 0.915 6 K CB 1.374 33.992 32.500 0.197 0.000 1.047 6 K HN 0.319 nan 8.250 nan 0.000 0.458 7 I N 1.820 122.411 120.570 0.036 0.000 2.378 7 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 7 I C -0.229 175.857 176.117 -0.050 0.000 0.992 7 I CA -0.820 60.469 61.300 -0.019 0.000 1.154 7 I CB 1.823 39.823 38.000 -0.000 0.000 1.315 7 I HN 0.487 nan 8.210 nan 0.000 0.448 8 A N 6.769 129.525 122.820 -0.108 0.000 2.355 8 A HA 0.777 5.097 4.320 -0.001 0.000 0.317 8 A C -1.285 176.217 177.584 -0.137 0.000 1.094 8 A CA -0.506 51.459 52.037 -0.120 0.000 0.764 8 A CB 1.620 20.522 19.000 -0.163 0.000 1.230 8 A HN 0.593 nan 8.150 nan 0.000 0.448 9 L N 3.336 124.494 121.223 -0.108 0.000 2.298 9 L HA 0.671 5.011 4.340 -0.001 0.000 0.284 9 L C -1.221 175.599 176.870 -0.084 0.000 1.013 9 L CA -0.242 54.536 54.840 -0.103 0.000 0.824 9 L CB 1.505 43.515 42.059 -0.082 0.000 1.221 9 L HN 0.344 nan 8.230 nan 0.000 0.418 10 V N 4.155 124.021 119.914 -0.080 0.000 2.313 10 V HA 0.376 4.496 4.120 -0.001 0.000 0.278 10 V C 0.475 176.544 176.094 -0.041 0.000 1.017 10 V CA -0.330 61.936 62.300 -0.056 0.000 0.823 10 V CB 1.209 33.005 31.823 -0.045 0.000 1.010 10 V HN 0.877 nan 8.190 nan 0.000 0.443 11 T N 1.137 115.668 114.554 -0.039 0.000 2.901 11 T HA 0.483 4.833 4.350 -0.001 0.000 0.301 11 T C 1.020 175.711 174.700 -0.016 0.000 1.012 11 T CA 0.478 62.559 62.100 -0.031 0.000 1.135 11 T CB 1.165 70.010 68.868 -0.037 0.000 0.936 11 T HN 1.880 nan 8.240 nan 0.000 0.539 12 G N 1.816 110.611 108.800 -0.008 0.000 2.298 12 G HA2 0.023 3.983 3.960 -0.001 0.000 0.287 12 G HA3 0.023 3.983 3.960 -0.001 0.000 0.287 12 G C 0.502 175.415 174.900 0.021 0.000 1.075 12 G CA -0.140 44.963 45.100 0.006 0.000 0.960 12 G HN 1.634 nan 8.290 nan 0.000 0.502 13 A N -0.382 122.459 122.820 0.035 0.000 2.411 13 A HA 0.688 5.008 4.320 -0.001 0.000 0.251 13 A C 2.001 179.671 177.584 0.144 0.000 1.317 13 A CA 1.410 53.495 52.037 0.080 0.000 0.904 13 A CB -0.078 18.978 19.000 0.093 0.000 0.993 13 A HN 0.703 nan 8.150 nan 0.000 0.504 14 S N 0.234 115.993 115.700 0.098 0.000 2.355 14 S HA 0.012 4.482 4.470 -0.001 0.000 0.222 14 S C 1.225 175.877 174.600 0.087 0.000 1.031 14 S CA 0.985 59.256 58.200 0.119 0.000 0.993 14 S CB 0.018 63.258 63.200 0.067 0.000 0.859 14 S HN 0.782 nan 8.310 nan 0.000 0.453 15 R N -1.765 118.757 120.500 0.037 0.000 2.947 15 R HA 0.577 4.917 4.340 -0.001 0.000 0.253 15 R C 1.113 177.403 176.300 -0.015 0.000 1.208 15 R CA -0.545 55.553 56.100 -0.003 0.000 1.012 15 R CB -0.367 29.933 30.300 0.001 0.000 1.267 15 R HN 0.209 nan 8.270 nan 0.000 0.473 16 G N 1.250 110.034 108.800 -0.027 0.000 2.672 16 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.356 16 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.356 16 G C 1.043 175.931 174.900 -0.019 0.000 1.312 16 G CA 1.133 46.221 45.100 -0.020 0.000 0.980 16 G HN 0.599 nan 8.290 nan 0.000 0.540 17 I N 1.457 122.026 120.570 -0.002 0.000 2.118 17 I HA -0.195 3.975 4.170 -0.001 0.000 0.241 17 I C 3.194 179.309 176.117 -0.004 0.000 1.070 17 I CA 2.035 63.335 61.300 0.000 0.000 1.327 17 I CB -0.989 37.018 38.000 0.012 0.000 1.034 17 I HN 0.608 nan 8.210 nan 0.000 0.405 18 G N 0.570 109.373 108.800 0.004 0.000 2.491 18 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 18 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 18 G C 1.764 176.675 174.900 0.018 0.000 1.180 18 G CA 1.173 46.280 45.100 0.011 0.000 0.774 18 G HN 0.329 nan 8.290 nan 0.000 0.562 19 R N 0.562 121.062 120.500 -0.000 0.000 2.066 19 R HA 0.073 4.412 4.340 -0.001 0.000 0.232 19 R C 2.888 179.134 176.300 -0.089 0.000 1.131 19 R CA 1.516 57.585 56.100 -0.051 0.000 0.955 19 R CB -0.468 29.712 30.300 -0.200 0.000 0.851 19 R HN 0.277 nan 8.270 nan 0.000 0.432 20 A N 1.059 123.834 122.820 -0.076 0.000 1.940 20 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 20 A C 2.145 179.710 177.584 -0.031 0.000 1.176 20 A CA 1.490 53.492 52.037 -0.060 0.000 0.631 20 A CB -0.516 18.460 19.000 -0.039 0.000 0.814 20 A HN 0.399 nan 8.150 nan 0.000 0.446 21 I N -0.473 120.084 120.570 -0.021 0.000 2.202 21 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 21 I C 3.004 179.105 176.117 -0.027 0.000 1.091 21 I CA 1.037 62.322 61.300 -0.025 0.000 1.368 21 I CB -0.402 37.583 38.000 -0.026 0.000 1.058 21 I HN 0.361 nan 8.210 nan 0.000 0.410 22 A N 0.574 123.400 122.820 0.010 0.000 1.908 22 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 22 A C 2.197 179.821 177.584 0.067 0.000 1.181 22 A CA 1.842 53.909 52.037 0.049 0.000 0.627 22 A CB -0.612 18.488 19.000 0.167 0.000 0.818 22 A HN 0.466 nan 8.150 nan 0.000 0.445 23 E N -1.004 119.234 120.200 0.063 0.000 2.106 23 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 23 E C 2.058 178.672 176.600 0.023 0.000 0.984 23 E CA 1.468 57.898 56.400 0.049 0.000 0.806 23 E CB -0.278 29.404 29.700 -0.030 0.000 0.750 23 E HN 0.600 nan 8.360 nan 0.000 0.458 24 T N 1.626 116.182 114.554 0.002 0.000 2.777 24 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 24 T C 1.972 176.672 174.700 -0.000 0.000 1.040 24 T CA 0.713 62.820 62.100 0.012 0.000 1.141 24 T CB -0.131 68.744 68.868 0.012 0.000 0.868 24 T HN 0.073 nan 8.240 nan 0.000 0.444 25 L N 0.737 121.916 121.223 -0.074 0.000 2.046 25 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 25 L C 3.072 179.905 176.870 -0.062 0.000 1.077 25 L CA 1.172 55.901 54.840 -0.186 0.000 0.747 25 L CB -0.702 41.182 42.059 -0.291 0.000 0.896 25 L HN 0.249 nan 8.230 nan 0.000 0.432 26 A N 0.175 122.984 122.820 -0.018 0.000 1.877 26 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 26 A C 2.524 180.141 177.584 0.055 0.000 1.186 26 A CA 1.682 53.732 52.037 0.022 0.000 0.620 26 A CB -0.722 18.301 19.000 0.039 0.000 0.822 26 A HN 0.390 nan 8.150 nan 0.000 0.443 27 A N -0.320 122.534 122.820 0.058 0.000 2.019 27 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 27 A C 2.011 179.651 177.584 0.094 0.000 1.164 27 A CA 1.345 53.422 52.037 0.067 0.000 0.644 27 A CB -0.363 18.672 19.000 0.057 0.000 0.805 27 A HN 0.537 nan 8.150 nan 0.000 0.449 28 R N -1.373 119.209 120.500 0.137 0.000 2.449 28 R HA 0.286 4.626 4.340 -0.001 0.000 0.262 28 R C 1.063 177.508 176.300 0.241 0.000 1.006 28 R CA 0.471 56.700 56.100 0.215 0.000 1.104 28 R CB -0.041 30.480 30.300 0.368 0.000 1.206 28 R HN 0.632 nan 8.270 nan 0.000 0.538 29 G N 0.079 108.975 108.800 0.160 0.000 2.176 29 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.232 29 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.232 29 G C 0.197 175.181 174.900 0.139 0.000 0.986 29 G CA -0.101 45.082 45.100 0.139 0.000 0.643 29 G HN 0.491 nan 8.290 nan 0.000 0.522 30 A N 0.215 123.112 122.820 0.130 0.000 2.302 30 A HA 0.704 5.023 4.320 -0.001 0.000 0.285 30 A C 0.348 177.938 177.584 0.010 0.000 1.105 30 A CA -0.312 51.766 52.037 0.068 0.000 0.816 30 A CB 0.650 19.635 19.000 -0.025 0.000 1.067 30 A HN 0.102 nan 8.150 nan 0.000 0.489 31 K N 1.561 121.957 120.400 -0.007 0.000 2.285 31 K HA 0.390 4.710 4.320 -0.001 0.000 0.286 31 K C -0.847 175.643 176.600 -0.183 0.000 1.072 31 K CA -0.046 56.207 56.287 -0.056 0.000 0.913 31 K CB 0.989 33.498 32.500 0.014 0.000 1.067 31 K HN 0.390 nan 8.250 nan 0.000 0.479 32 V N 5.141 124.936 119.914 -0.198 0.000 2.483 32 V HA 0.388 4.508 4.120 -0.001 0.000 0.295 32 V C 0.055 175.963 176.094 -0.309 0.000 1.035 32 V CA -0.938 61.231 62.300 -0.218 0.000 0.896 32 V CB 1.438 33.188 31.823 -0.121 0.000 0.986 32 V HN 0.465 nan 8.190 nan 0.000 0.447 33 I N 4.137 124.530 120.570 -0.296 0.000 2.390 33 I HA 0.570 4.740 4.170 -0.001 0.000 0.283 33 I C 0.774 176.793 176.117 -0.163 0.000 1.016 33 I CA 0.320 61.452 61.300 -0.280 0.000 1.151 33 I CB 1.435 39.256 38.000 -0.298 0.000 1.293 33 I HN 0.686 nan 8.210 nan 0.000 0.458 34 G N 3.399 112.115 108.800 -0.140 0.000 2.425 34 G HA2 0.676 4.636 3.960 -0.001 0.000 0.302 34 G HA3 0.676 4.636 3.960 -0.001 0.000 0.302 34 G C -0.331 174.525 174.900 -0.072 0.000 1.159 34 G CA -0.305 44.745 45.100 -0.083 0.000 0.865 34 G HN 0.494 nan 8.290 nan 0.000 0.515 35 T N -2.219 112.310 114.554 -0.041 0.000 2.916 35 T HA 0.843 5.192 4.350 -0.001 0.000 0.292 35 T C -0.257 174.435 174.700 -0.014 0.000 1.055 35 T CA -0.147 61.933 62.100 -0.033 0.000 1.009 35 T CB 2.101 70.949 68.868 -0.033 0.000 1.118 35 T HN 1.624 nan 8.240 nan 0.000 0.497 36 A N 0.615 123.427 122.820 -0.013 0.000 2.583 36 A HA 0.756 5.076 4.320 -0.001 0.000 0.289 36 A C 0.865 178.445 177.584 -0.006 0.000 1.151 36 A CA -0.199 51.836 52.037 -0.003 0.000 0.695 36 A CB 0.811 19.813 19.000 0.003 0.000 1.290 36 A HN 1.322 nan 8.150 nan 0.000 0.419 37 T N -1.681 112.872 114.554 -0.002 0.000 3.129 37 T HA 0.343 4.693 4.350 -0.001 0.000 0.251 37 T C 0.677 175.375 174.700 -0.003 0.000 1.117 37 T CA 0.924 63.022 62.100 -0.003 0.000 1.034 37 T CB -0.716 68.151 68.868 -0.002 0.000 0.968 37 T HN 1.624 nan 8.240 nan 0.000 0.526 38 S N -0.491 115.208 115.700 -0.001 0.000 2.627 38 S HA 0.526 4.995 4.470 -0.001 0.000 0.283 38 S C 0.452 175.051 174.600 -0.003 0.000 1.127 38 S CA -0.904 57.295 58.200 -0.001 0.000 0.863 38 S CB 2.033 65.234 63.200 0.002 0.000 1.121 38 S HN -0.064 nan 8.310 nan 0.000 0.479 39 E N 1.494 121.692 120.200 -0.003 0.000 2.150 39 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 39 E C 1.372 177.969 176.600 -0.004 0.000 0.985 39 E CA 0.992 57.390 56.400 -0.004 0.000 0.814 39 E CB -0.461 29.237 29.700 -0.003 0.000 0.752 39 E HN 0.614 nan 8.360 nan 0.000 0.466 40 N N 0.704 119.404 118.700 -0.000 0.000 2.025 40 N HA -0.136 4.603 4.740 -0.001 0.000 0.194 40 N C 2.050 177.563 175.510 0.004 0.000 1.044 40 N CA 1.587 54.638 53.050 0.003 0.000 0.851 40 N CB -0.723 37.768 38.487 0.006 0.000 1.036 40 N HN 0.249 nan 8.380 nan 0.000 0.422 41 G N 0.780 109.584 108.800 0.007 0.000 2.442 41 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 41 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 41 G C 1.657 176.556 174.900 -0.003 0.000 1.141 41 G CA 1.133 46.241 45.100 0.013 0.000 0.763 41 G HN 0.460 nan 8.290 nan 0.000 0.554 42 A N -0.031 122.781 122.820 -0.015 0.000 1.969 42 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 42 A C 2.279 179.832 177.584 -0.051 0.000 1.169 42 A CA 2.184 54.200 52.037 -0.034 0.000 0.635 42 A CB -0.301 18.684 19.000 -0.025 0.000 0.810 42 A HN 0.419 nan 8.150 nan 0.000 0.445 43 Q N -0.020 119.760 119.800 -0.032 0.000 2.049 43 Q HA 0.077 4.416 4.340 -0.001 0.000 0.198 43 Q C 2.081 178.053 176.000 -0.047 0.000 0.971 43 Q CA 2.051 57.834 55.803 -0.034 0.000 0.833 43 Q CB -0.717 28.012 28.738 -0.014 0.000 0.896 43 Q HN 0.492 nan 8.270 nan 0.000 0.434 44 A N 0.545 123.353 122.820 -0.019 0.000 1.917 44 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 44 A C 2.190 179.741 177.584 -0.054 0.000 1.182 44 A CA 1.750 53.796 52.037 0.015 0.000 0.633 44 A CB -0.920 18.119 19.000 0.065 0.000 0.819 44 A HN 0.495 nan 8.150 nan 0.000 0.448 45 I N -0.581 119.887 120.570 -0.170 0.000 2.179 45 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 45 I C 2.727 178.424 176.117 -0.701 0.000 1.088 45 I CA 1.505 62.439 61.300 -0.610 0.000 1.357 45 I CB -0.312 37.484 38.000 -0.339 0.000 1.051 45 I HN 0.241 nan 8.210 nan 0.000 0.409 46 S N 0.351 115.861 115.700 -0.317 0.000 2.383 46 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 46 S C 1.586 176.085 174.600 -0.168 0.000 1.030 46 S CA 1.461 59.537 58.200 -0.206 0.000 1.002 46 S CB -0.320 62.824 63.200 -0.094 0.000 0.829 46 S HN 0.435 nan 8.310 nan 0.000 0.467 47 D N 0.556 120.881 120.400 -0.124 0.000 2.117 47 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 47 D C 1.821 178.132 176.300 0.020 0.000 0.987 47 D CA 1.267 55.248 54.000 -0.032 0.000 0.829 47 D CB -0.388 40.421 40.800 0.014 0.000 0.961 47 D HN 0.707 nan 8.370 nan 0.000 0.460 48 Y N 0.084 120.387 120.300 0.005 0.000 2.457 48 Y HA 0.185 4.734 4.550 -0.000 0.000 0.292 48 Y C 1.951 177.853 175.900 0.003 0.000 1.125 48 Y CA 0.365 58.467 58.100 0.003 0.000 1.254 48 Y CB -0.839 37.621 38.460 -0.000 0.000 1.012 48 Y HN -0.109 nan 8.280 nan 0.000 0.555 49 L N 0.170 121.314 121.223 -0.132 0.000 2.270 49 L HA 0.194 4.533 4.340 -0.001 0.000 0.210 49 L C 2.119 178.993 176.870 0.006 0.000 1.104 49 L CA 0.695 55.513 54.840 -0.037 0.000 0.804 49 L CB -0.837 41.098 42.059 -0.206 0.000 0.937 49 L HN 0.604 nan 8.230 nan 0.000 0.450 50 G N 0.546 109.339 108.800 -0.012 0.000 2.629 50 G HA2 -0.463 3.496 3.960 -0.001 0.000 0.313 50 G HA3 -0.463 3.496 3.960 -0.001 0.000 0.313 50 G C 0.854 175.770 174.900 0.026 0.000 1.217 50 G CA 0.496 45.606 45.100 0.015 0.000 0.994 50 G HN 0.413 nan 8.290 nan 0.000 0.549 51 A N 0.113 122.957 122.820 0.039 0.000 2.251 51 A HA 0.254 4.574 4.320 -0.001 0.000 0.209 51 A C 1.947 179.575 177.584 0.073 0.000 1.187 51 A CA 1.554 53.623 52.037 0.054 0.000 0.823 51 A CB -0.262 18.765 19.000 0.044 0.000 0.846 51 A HN 0.535 nan 8.150 nan 0.000 0.486 52 N N 0.062 118.795 118.700 0.055 0.000 2.416 52 N HA 0.094 4.834 4.740 -0.001 0.000 0.177 52 N C 0.937 176.463 175.510 0.026 0.000 1.036 52 N CA 1.222 54.301 53.050 0.050 0.000 0.901 52 N CB 0.436 38.947 38.487 0.040 0.000 0.976 52 N HN 0.513 nan 8.380 nan 0.000 0.444 53 G N -0.632 108.174 108.800 0.011 0.000 2.677 53 G HA2 0.461 4.421 3.960 -0.001 0.000 0.283 53 G HA3 0.461 4.421 3.960 -0.001 0.000 0.283 53 G C -1.580 173.313 174.900 -0.013 0.000 1.221 53 G CA -0.380 44.673 45.100 -0.079 0.000 0.851 53 G HN 0.031 nan 8.290 nan 0.000 0.504 54 K N -1.179 119.151 120.400 -0.116 0.000 2.575 54 K HA 0.588 4.907 4.320 -0.001 0.000 0.279 54 K C -0.942 175.589 176.600 -0.115 0.000 0.969 54 K CA -0.500 55.767 56.287 -0.033 0.000 0.868 54 K CB 1.993 34.596 32.500 0.172 0.000 1.457 54 K HN 0.957 nan 8.250 nan 0.000 0.426 55 G N 2.556 111.299 108.800 -0.096 0.000 2.379 55 G HA2 0.662 4.622 3.960 -0.001 0.000 0.327 55 G HA3 0.662 4.622 3.960 -0.001 0.000 0.327 55 G C -1.236 173.634 174.900 -0.050 0.000 1.145 55 G CA -0.611 44.426 45.100 -0.105 0.000 0.905 55 G HN 0.385 nan 8.290 nan 0.000 0.466 56 L N 1.544 122.740 121.223 -0.045 0.000 2.388 56 L HA 0.506 4.846 4.340 -0.001 0.000 0.264 56 L C -0.024 176.832 176.870 -0.023 0.000 0.998 56 L CA -0.914 53.913 54.840 -0.022 0.000 0.817 56 L CB 2.752 44.803 42.059 -0.014 0.000 1.338 56 L HN 0.521 nan 8.230 nan 0.000 0.414 57 M N 3.696 123.287 119.600 -0.015 0.000 2.185 57 M HA 0.499 4.978 4.480 -0.001 0.000 0.357 57 M C -1.545 174.746 176.300 -0.015 0.000 1.260 57 M CA -0.198 55.094 55.300 -0.013 0.000 1.124 57 M CB 1.016 33.611 32.600 -0.009 0.000 1.600 57 M HN 0.490 nan 8.290 nan 0.000 0.467 58 L N 5.740 126.953 121.223 -0.016 0.000 2.472 58 L HA 0.548 4.888 4.340 -0.001 0.000 0.260 58 L C -1.777 175.082 176.870 -0.019 0.000 0.963 58 L CA -0.325 54.503 54.840 -0.020 0.000 0.829 58 L CB 2.236 44.280 42.059 -0.026 0.000 1.348 58 L HN 0.792 nan 8.230 nan 0.000 0.408 59 N N 2.920 121.608 118.700 -0.020 0.000 2.524 59 N HA 0.226 4.966 4.740 -0.001 0.000 0.261 59 N C 0.630 176.124 175.510 -0.026 0.000 0.998 59 N CA -0.132 52.906 53.050 -0.019 0.000 0.915 59 N CB 1.876 40.355 38.487 -0.015 0.000 1.187 59 N HN 0.639 nan 8.380 nan 0.000 0.507 60 V N 1.530 121.425 119.914 -0.031 0.000 3.241 60 V HA -0.059 4.061 4.120 -0.001 0.000 0.269 60 V C 1.607 177.677 176.094 -0.041 0.000 1.151 60 V CA 1.948 64.223 62.300 -0.042 0.000 1.158 60 V CB -1.371 30.423 31.823 -0.049 0.000 0.764 60 V HN 0.746 nan 8.190 nan 0.000 0.508 61 T N -4.077 110.460 114.554 -0.030 0.000 3.040 61 T HA 0.133 4.483 4.350 -0.001 0.000 0.250 61 T C 0.598 175.289 174.700 -0.016 0.000 1.058 61 T CA 0.360 62.447 62.100 -0.023 0.000 0.988 61 T CB -0.029 68.828 68.868 -0.019 0.000 0.993 61 T HN 0.483 nan 8.240 nan 0.000 0.519 62 D N 2.334 122.723 120.400 -0.018 0.000 2.443 62 D HA 0.325 4.965 4.640 -0.001 0.000 0.221 62 D C -1.910 174.378 176.300 -0.020 0.000 1.097 62 D CA -2.417 51.575 54.000 -0.014 0.000 0.865 62 D CB 1.977 42.770 40.800 -0.012 0.000 1.034 62 D HN -0.023 nan 8.370 nan 0.000 0.511 63 P HA -0.178 nan 4.420 nan 0.000 0.217 63 P C 0.960 178.245 177.300 -0.024 0.000 1.148 63 P CA 1.385 64.470 63.100 -0.025 0.000 0.834 63 P CB 0.357 32.049 31.700 -0.013 0.000 0.783 64 A N -0.979 121.831 122.820 -0.015 0.000 1.873 64 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 64 A C 2.519 180.094 177.584 -0.016 0.000 1.186 64 A CA 2.057 54.086 52.037 -0.013 0.000 0.616 64 A CB -1.591 17.404 19.000 -0.008 0.000 0.823 64 A HN 0.199 nan 8.150 nan 0.000 0.442 65 S N -0.385 115.305 115.700 -0.016 0.000 2.382 65 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 65 S C 1.902 176.489 174.600 -0.023 0.000 1.027 65 S CA 1.470 59.660 58.200 -0.017 0.000 0.991 65 S CB -0.585 62.604 63.200 -0.017 0.000 0.823 65 S HN 0.467 nan 8.310 nan 0.000 0.469 66 I N 0.878 121.430 120.570 -0.031 0.000 2.142 66 I HA -0.153 4.016 4.170 -0.001 0.000 0.240 66 I C 2.726 178.822 176.117 -0.036 0.000 1.078 66 I CA 1.690 62.965 61.300 -0.041 0.000 1.343 66 I CB -0.389 37.576 38.000 -0.058 0.000 1.046 66 I HN 0.399 nan 8.210 nan 0.000 0.405 67 E N 0.271 120.451 120.200 -0.032 0.000 2.107 67 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 67 E C 2.293 178.884 176.600 -0.016 0.000 0.982 67 E CA 1.224 57.608 56.400 -0.026 0.000 0.809 67 E CB 0.057 29.743 29.700 -0.024 0.000 0.756 67 E HN 0.324 nan 8.360 nan 0.000 0.459 68 S N -0.244 115.448 115.700 -0.013 0.000 2.365 68 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 68 S C 2.064 176.662 174.600 -0.003 0.000 1.039 68 S CA 1.530 59.726 58.200 -0.007 0.000 1.033 68 S CB -0.349 62.847 63.200 -0.007 0.000 0.887 68 S HN 0.177 nan 8.310 nan 0.000 0.447 69 V N 1.849 121.758 119.914 -0.008 0.000 2.343 69 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 69 V C 2.514 178.609 176.094 0.002 0.000 1.051 69 V CA 1.941 64.239 62.300 -0.004 0.000 1.036 69 V CB -0.681 31.133 31.823 -0.016 0.000 0.654 69 V HN 0.493 nan 8.190 nan 0.000 0.451 70 L N -0.364 120.855 121.223 -0.007 0.000 2.046 70 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 70 L C 2.623 179.501 176.870 0.013 0.000 1.077 70 L CA 1.683 56.522 54.840 -0.002 0.000 0.747 70 L CB -0.494 41.557 42.059 -0.014 0.000 0.896 70 L HN 0.370 nan 8.230 nan 0.000 0.432 71 E N 0.855 121.060 120.200 0.009 0.000 2.049 71 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 71 E C 2.077 178.692 176.600 0.026 0.000 1.007 71 E CA 1.684 58.092 56.400 0.013 0.000 0.809 71 E CB 0.009 29.712 29.700 0.005 0.000 0.749 71 E HN 0.258 nan 8.360 nan 0.000 0.450 72 K N 0.035 120.453 120.400 0.030 0.000 2.020 72 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 72 K C 2.353 179.008 176.600 0.091 0.000 1.050 72 K CA 1.825 58.140 56.287 0.046 0.000 0.929 72 K CB -0.484 32.045 32.500 0.048 0.000 0.714 72 K HN 0.244 nan 8.250 nan 0.000 0.443 73 I N 1.150 121.786 120.570 0.110 0.000 2.194 73 I HA -0.314 3.855 4.170 -0.001 0.000 0.246 73 I C 2.466 178.686 176.117 0.173 0.000 1.093 73 I CA 1.404 62.816 61.300 0.186 0.000 1.355 73 I CB -0.360 37.690 38.000 0.084 0.000 1.046 73 I HN 0.188 nan 8.210 nan 0.000 0.413 74 R N 0.652 121.206 120.500 0.089 0.000 2.148 74 R HA -0.078 4.262 4.340 -0.001 0.000 0.227 74 R C 2.372 178.699 176.300 0.046 0.000 1.103 74 R CA 1.318 57.457 56.100 0.064 0.000 0.983 74 R CB -0.337 29.984 30.300 0.035 0.000 0.874 74 R HN 0.393 nan 8.270 nan 0.000 0.451 75 A N 0.975 123.815 122.820 0.034 0.000 1.874 75 A HA -0.145 4.174 4.320 -0.001 0.000 0.214 75 A C 1.949 179.502 177.584 -0.052 0.000 1.189 75 A CA 1.092 53.126 52.037 -0.005 0.000 0.615 75 A CB -0.155 18.840 19.000 -0.008 0.000 0.830 75 A HN 0.314 nan 8.150 nan 0.000 0.443 76 E N -2.473 117.683 120.200 -0.074 0.000 2.340 76 E HA 0.066 4.415 4.350 -0.001 0.000 0.194 76 E C 0.962 177.220 176.600 -0.570 0.000 0.996 76 E CA 0.529 56.734 56.400 -0.325 0.000 0.869 76 E CB 0.083 29.539 29.700 -0.406 0.000 0.835 76 E HN 0.610 nan 8.360 nan 0.000 0.493 77 F N -1.048 118.896 119.950 -0.009 0.000 2.421 77 F HA 0.443 4.970 4.527 -0.000 0.000 0.270 77 F C 1.073 176.871 175.800 -0.003 0.000 0.894 77 F CA 0.358 58.354 58.000 -0.007 0.000 1.128 77 F CB 1.068 40.063 39.000 -0.008 0.000 1.011 77 F HN 0.108 nan 8.300 nan 0.000 0.788 78 G N 0.059 108.978 108.800 0.199 0.000 2.302 78 G HA2 0.061 4.020 3.960 -0.001 0.000 0.276 78 G HA3 0.061 4.020 3.960 -0.001 0.000 0.276 78 G C -1.548 173.404 174.900 0.086 0.000 1.316 78 G CA -1.117 44.047 45.100 0.107 0.000 0.988 78 G HN -0.148 nan 8.290 nan 0.000 0.479 79 E N -0.253 119.982 120.200 0.058 0.000 2.373 79 E HA 0.396 4.746 4.350 -0.001 0.000 0.267 79 E C 0.490 177.112 176.600 0.038 0.000 1.032 79 E CA -0.298 56.127 56.400 0.042 0.000 0.889 79 E CB 1.579 31.300 29.700 0.035 0.000 0.984 79 E HN 0.473 nan 8.360 nan 0.000 0.425 80 V N 4.107 124.034 119.914 0.021 0.000 2.470 80 V HA -0.027 4.093 4.120 -0.001 0.000 0.276 80 V C 1.034 177.142 176.094 0.023 0.000 1.040 80 V CA 0.209 62.513 62.300 0.007 0.000 1.008 80 V CB 0.702 32.518 31.823 -0.012 0.000 0.990 80 V HN 0.569 nan 8.190 nan 0.000 0.477 81 D N 3.795 124.216 120.400 0.035 0.000 2.324 81 D HA 0.225 4.865 4.640 -0.001 0.000 0.212 81 D C 0.392 176.727 176.300 0.059 0.000 0.984 81 D CA 0.931 54.977 54.000 0.077 0.000 0.885 81 D CB 0.978 41.846 40.800 0.114 0.000 0.996 81 D HN 0.412 nan 8.370 nan 0.000 0.505 82 I N 1.703 122.282 120.570 0.015 0.000 2.447 82 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 82 I C -1.161 174.930 176.117 -0.044 0.000 1.023 82 I CA -0.899 60.391 61.300 -0.017 0.000 1.083 82 I CB 2.618 40.588 38.000 -0.051 0.000 1.245 82 I HN -0.200 nan 8.210 nan 0.000 0.434 83 L N 8.574 129.775 121.223 -0.036 0.000 2.296 83 L HA 0.610 4.950 4.340 -0.001 0.000 0.286 83 L C -0.947 175.898 176.870 -0.041 0.000 1.023 83 L CA -0.327 54.489 54.840 -0.040 0.000 0.812 83 L CB 1.614 43.657 42.059 -0.026 0.000 1.223 83 L HN 0.324 nan 8.230 nan 0.000 0.421 84 V N 5.419 125.303 119.914 -0.050 0.000 2.325 84 V HA 0.418 4.537 4.120 -0.001 0.000 0.280 84 V C -0.374 175.696 176.094 -0.040 0.000 1.016 84 V CA -0.766 61.507 62.300 -0.045 0.000 0.818 84 V CB 1.085 32.876 31.823 -0.054 0.000 1.019 84 V HN 0.719 nan 8.190 nan 0.000 0.434 85 N N 4.699 123.378 118.700 -0.035 0.000 2.415 85 N HA 0.126 4.866 4.740 -0.001 0.000 0.250 85 N C 0.635 176.123 175.510 -0.036 0.000 1.127 85 N CA 0.078 53.103 53.050 -0.041 0.000 0.945 85 N CB 0.836 39.294 38.487 -0.048 0.000 1.196 85 N HN 0.720 nan 8.380 nan 0.000 0.499 86 N N 1.004 119.686 118.700 -0.029 0.000 2.159 86 N HA 0.018 4.758 4.740 -0.001 0.000 0.217 86 N C -0.387 175.118 175.510 -0.008 0.000 1.223 86 N CA -0.274 52.766 53.050 -0.016 0.000 0.896 86 N CB 0.705 39.186 38.487 -0.010 0.000 1.064 86 N HN 0.378 nan 8.380 nan 0.000 0.518 87 A N 0.494 123.304 122.820 -0.018 0.000 2.440 87 A HA 0.603 4.923 4.320 -0.001 0.000 0.251 87 A C 0.531 178.110 177.584 -0.008 0.000 1.089 87 A CA 0.495 52.525 52.037 -0.011 0.000 0.779 87 A CB 0.229 19.216 19.000 -0.022 0.000 1.022 87 A HN 0.340 nan 8.150 nan 0.000 0.492 88 G N 0.318 109.126 108.800 0.014 0.000 2.387 88 G HA2 0.558 4.518 3.960 -0.001 0.000 0.294 88 G HA3 0.558 4.518 3.960 -0.001 0.000 0.294 88 G C -0.865 174.075 174.900 0.068 0.000 1.509 88 G CA -0.059 45.064 45.100 0.037 0.000 0.806 88 G HN 1.539 nan 8.290 nan 0.000 0.546 89 I N -2.441 118.186 120.570 0.096 0.000 3.467 89 I HA 0.974 5.144 4.170 -0.001 0.000 0.314 89 I C -0.397 175.786 176.117 0.110 0.000 1.177 89 I CA -1.176 60.168 61.300 0.075 0.000 0.943 89 I CB 2.254 40.273 38.000 0.032 0.000 1.338 89 I HN 0.793 nan 8.210 nan 0.000 0.482 90 T N -0.250 114.309 114.554 0.008 0.000 2.912 90 T HA 0.615 4.964 4.350 -0.001 0.000 0.299 90 T C -0.476 174.203 174.700 -0.034 0.000 1.052 90 T CA -0.846 61.216 62.100 -0.064 0.000 0.996 90 T CB 2.027 70.726 68.868 -0.281 0.000 1.070 90 T HN 0.697 nan 8.240 nan 0.000 0.465 91 R N 2.215 122.711 120.500 -0.008 0.000 2.674 91 R HA 0.272 4.612 4.340 -0.001 0.000 0.270 91 R C -1.181 175.131 176.300 0.020 0.000 1.492 91 R CA -0.612 55.495 56.100 0.011 0.000 1.624 91 R CB 0.293 30.614 30.300 0.035 0.000 1.307 91 R HN 0.718 nan 8.270 nan 0.000 0.683 92 D N 1.500 121.891 120.400 -0.016 0.000 2.449 92 D HA 0.156 4.796 4.640 -0.001 0.000 0.236 92 D C 0.191 176.503 176.300 0.020 0.000 1.149 92 D CA 1.010 55.007 54.000 -0.006 0.000 0.878 92 D CB 0.546 41.323 40.800 -0.039 0.000 1.198 92 D HN 0.089 nan 8.370 nan 0.000 0.446 93 N N 0.362 119.083 118.700 0.036 0.000 4.919 93 N HA 0.050 4.790 4.740 -0.001 0.000 0.180 93 N C -1.131 174.407 175.510 0.048 0.000 1.062 93 N CA -0.533 52.540 53.050 0.038 0.000 1.028 93 N CB 0.680 39.193 38.487 0.045 0.000 1.574 93 N HN 0.186 nan 8.380 nan 0.000 0.679 94 L N 2.105 123.350 121.223 0.036 0.000 2.483 94 L HA 0.053 4.393 4.340 -0.001 0.000 0.276 94 L C 2.087 178.979 176.870 0.038 0.000 1.213 94 L CA -0.368 54.492 54.840 0.035 0.000 0.843 94 L CB 0.334 42.407 42.059 0.023 0.000 1.107 94 L HN 0.596 nan 8.230 nan 0.000 0.487 95 L N 2.963 124.208 121.223 0.037 0.000 2.051 95 L HA -0.280 4.060 4.340 -0.001 0.000 0.214 95 L C 2.241 179.117 176.870 0.008 0.000 1.076 95 L CA 2.027 56.882 54.840 0.025 0.000 0.758 95 L CB -0.389 41.675 42.059 0.007 0.000 0.890 95 L HN 0.728 nan 8.230 nan 0.000 0.433 96 M N -0.741 118.863 119.600 0.006 0.000 2.202 96 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 96 M C 2.000 178.303 176.300 0.005 0.000 1.063 96 M CA 1.724 57.025 55.300 0.000 0.000 1.097 96 M CB -0.258 32.343 32.600 0.001 0.000 1.382 96 M HN 0.187 nan 8.290 nan 0.000 0.413 97 R N -1.639 118.870 120.500 0.014 0.000 2.432 97 R HA 0.272 4.612 4.340 -0.001 0.000 0.260 97 R C 0.120 176.437 176.300 0.028 0.000 0.935 97 R CA -0.220 55.890 56.100 0.017 0.000 1.080 97 R CB -0.027 30.284 30.300 0.017 0.000 1.155 97 R HN 0.322 nan 8.270 nan 0.000 0.531 98 M N 2.383 122.005 119.600 0.037 0.000 2.184 98 M HA 0.106 4.585 4.480 -0.001 0.000 0.351 98 M C -0.334 176.002 176.300 0.060 0.000 1.395 98 M CA 0.175 55.514 55.300 0.064 0.000 1.117 98 M CB 0.481 33.139 32.600 0.097 0.000 1.708 98 M HN -0.231 nan 8.290 nan 0.000 0.468 99 K N 3.607 124.048 120.400 0.068 0.000 2.237 99 K HA 0.058 4.378 4.320 -0.001 0.000 0.270 99 K C 0.160 176.818 176.600 0.097 0.000 1.015 99 K CA -0.195 56.129 56.287 0.063 0.000 0.949 99 K CB 0.656 33.188 32.500 0.054 0.000 0.976 99 K HN 0.646 nan 8.250 nan 0.000 0.472 100 D N 1.735 122.182 120.400 0.078 0.000 2.182 100 D HA -0.201 4.439 4.640 -0.001 0.000 0.201 100 D C 1.716 178.109 176.300 0.155 0.000 0.986 100 D CA 1.494 55.560 54.000 0.109 0.000 0.847 100 D CB 0.251 41.089 40.800 0.063 0.000 0.942 100 D HN 0.689 nan 8.370 nan 0.000 0.467 101 E N 0.801 121.064 120.200 0.105 0.000 2.152 101 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 101 E C 1.466 178.122 176.600 0.094 0.000 0.983 101 E CA 0.822 57.275 56.400 0.088 0.000 0.818 101 E CB -0.302 29.431 29.700 0.056 0.000 0.758 101 E HN 0.326 nan 8.360 nan 0.000 0.467 102 E N 0.231 120.498 120.200 0.111 0.000 2.208 102 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 102 E C 1.719 178.405 176.600 0.144 0.000 0.988 102 E CA 0.822 57.285 56.400 0.105 0.000 0.828 102 E CB -0.242 29.519 29.700 0.103 0.000 0.763 102 E HN 0.508 nan 8.360 nan 0.000 0.478 103 W N 2.256 123.567 121.300 0.019 0.000 2.452 103 W HA -0.078 4.582 4.660 -0.001 0.000 0.313 103 W C 1.441 177.969 176.519 0.016 0.000 1.176 103 W CA 0.859 58.216 57.345 0.020 0.000 1.350 103 W CB -0.276 29.192 29.460 0.014 0.000 1.148 103 W HN -0.008 nan 8.180 nan 0.000 0.498 104 N N 1.293 120.081 118.700 0.147 0.000 2.104 104 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 104 N C 1.059 176.528 175.510 -0.069 0.000 1.024 104 N CA 2.125 55.191 53.050 0.026 0.000 0.853 104 N CB -0.948 37.608 38.487 0.114 0.000 1.008 104 N HN 0.205 nan 8.380 nan 0.000 0.424 105 D N 0.943 121.324 120.400 -0.032 0.000 2.117 105 D HA -0.048 4.592 4.640 -0.001 0.000 0.198 105 D C 2.079 178.330 176.300 -0.081 0.000 0.982 105 D CA 0.332 54.308 54.000 -0.039 0.000 0.828 105 D CB -0.150 40.646 40.800 -0.007 0.000 0.967 105 D HN 0.152 nan 8.370 nan 0.000 0.464 106 I N 1.249 121.750 120.570 -0.114 0.000 2.179 106 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 106 I C 2.316 178.294 176.117 -0.231 0.000 1.088 106 I CA 0.777 61.995 61.300 -0.137 0.000 1.357 106 I CB -0.645 37.273 38.000 -0.137 0.000 1.051 106 I HN 0.011 nan 8.210 nan 0.000 0.409 107 I N 0.574 120.918 120.570 -0.376 0.000 2.179 107 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 107 I C 2.549 178.541 176.117 -0.207 0.000 1.088 107 I CA 1.366 62.442 61.300 -0.373 0.000 1.357 107 I CB -1.358 36.347 38.000 -0.491 0.000 1.051 107 I HN 0.197 nan 8.210 nan 0.000 0.409 108 E N 0.908 121.019 120.200 -0.149 0.000 2.051 108 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 108 E C 2.221 178.773 176.600 -0.080 0.000 0.991 108 E CA 2.030 58.379 56.400 -0.086 0.000 0.799 108 E CB -0.220 29.449 29.700 -0.052 0.000 0.748 108 E HN 0.371 nan 8.360 nan 0.000 0.449 109 T N 0.360 114.866 114.554 -0.080 0.000 2.896 109 T HA -0.007 4.342 4.350 -0.001 0.000 0.263 109 T C 1.303 175.957 174.700 -0.078 0.000 1.050 109 T CA 1.205 63.267 62.100 -0.063 0.000 1.140 109 T CB -0.170 68.674 68.868 -0.040 0.000 0.877 109 T HN 0.092 nan 8.240 nan 0.000 0.457 110 N N 0.341 118.978 118.700 -0.105 0.000 2.387 110 N HA 0.178 4.918 4.740 -0.001 0.000 0.176 110 N C 1.345 176.755 175.510 -0.167 0.000 1.022 110 N CA 0.283 53.254 53.050 -0.131 0.000 0.883 110 N CB -0.082 38.310 38.487 -0.157 0.000 1.019 110 N HN 0.164 nan 8.380 nan 0.000 0.435 111 L N -0.226 120.889 121.223 -0.179 0.000 2.379 111 L HA 0.300 4.640 4.340 -0.001 0.000 0.190 111 L C 1.766 178.528 176.870 -0.181 0.000 1.111 111 L CA 1.220 55.947 54.840 -0.189 0.000 0.820 111 L CB -0.928 41.017 42.059 -0.190 0.000 1.046 111 L HN -0.096 nan 8.230 nan 0.000 0.485 112 S N 0.186 115.808 115.700 -0.129 0.000 2.387 112 S HA -0.217 4.253 4.470 -0.001 0.000 0.230 112 S C 2.050 176.624 174.600 -0.043 0.000 1.035 112 S CA 1.553 59.720 58.200 -0.054 0.000 1.014 112 S CB -0.693 62.496 63.200 -0.018 0.000 0.836 112 S HN 0.749 nan 8.310 nan 0.000 0.466 113 S N 1.714 117.360 115.700 -0.090 0.000 2.383 113 S HA -0.111 4.358 4.470 -0.001 0.000 0.229 113 S C 1.875 176.384 174.600 -0.152 0.000 1.030 113 S CA 1.366 59.506 58.200 -0.100 0.000 1.002 113 S CB -0.928 62.217 63.200 -0.091 0.000 0.829 113 S HN 0.338 nan 8.310 nan 0.000 0.467 114 V N 1.433 121.218 119.914 -0.214 0.000 2.407 114 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 114 V C 2.167 177.983 176.094 -0.464 0.000 1.055 114 V CA 2.061 64.170 62.300 -0.317 0.000 1.049 114 V CB -1.230 30.352 31.823 -0.401 0.000 0.662 114 V HN 0.582 nan 8.190 nan 0.000 0.455 115 F N 1.627 121.174 119.950 -0.672 0.000 2.113 115 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 115 F C 2.537 178.237 175.800 -0.167 0.000 1.103 115 F CA 1.595 59.280 58.000 -0.525 0.000 1.248 115 F CB -0.451 38.335 39.000 -0.357 0.000 0.999 115 F HN -0.067 nan 8.300 nan 0.000 0.475 116 R N 0.452 120.654 120.500 -0.497 0.000 2.080 116 R HA -0.151 4.189 4.340 -0.001 0.000 0.236 116 R C 2.361 178.458 176.300 -0.338 0.000 1.137 116 R CA 2.117 57.899 56.100 -0.530 0.000 0.943 116 R CB -0.901 29.251 30.300 -0.245 0.000 0.846 116 R HN 0.368 nan 8.270 nan 0.000 0.431 117 L N 0.146 121.242 121.223 -0.213 0.000 2.056 117 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 117 L C 2.429 179.238 176.870 -0.102 0.000 1.078 117 L CA 1.160 55.918 54.840 -0.136 0.000 0.749 117 L CB -0.261 41.739 42.059 -0.100 0.000 0.901 117 L HN 0.169 nan 8.230 nan 0.000 0.433 118 S N -0.393 115.262 115.700 -0.075 0.000 2.368 118 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 118 S C 1.943 176.544 174.600 0.001 0.000 1.030 118 S CA 1.447 59.667 58.200 0.033 0.000 0.999 118 S CB -0.198 63.147 63.200 0.243 0.000 0.844 118 S HN 0.330 nan 8.310 nan 0.000 0.459 119 K N 1.500 121.844 120.400 -0.092 0.000 2.097 119 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 119 K C 2.084 178.618 176.600 -0.111 0.000 1.049 119 K CA 1.176 57.386 56.287 -0.129 0.000 0.933 119 K CB -0.321 31.953 32.500 -0.376 0.000 0.717 119 K HN 0.305 nan 8.250 nan 0.000 0.442 120 A N 0.718 123.458 122.820 -0.133 0.000 2.067 120 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 120 A C 1.859 179.411 177.584 -0.053 0.000 1.158 120 A CA 1.467 53.448 52.037 -0.093 0.000 0.661 120 A CB -0.211 18.728 19.000 -0.101 0.000 0.801 120 A HN 0.309 nan 8.150 nan 0.000 0.452 121 V N -4.740 115.150 119.914 -0.040 0.000 3.528 121 V HA 0.192 4.311 4.120 -0.001 0.000 0.294 121 V C 1.826 177.914 176.094 -0.010 0.000 1.404 121 V CA 0.956 63.244 62.300 -0.021 0.000 1.065 121 V CB -0.271 31.541 31.823 -0.019 0.000 0.904 121 V HN 0.257 nan 8.190 nan 0.000 0.435 122 M N 1.435 121.029 119.600 -0.010 0.000 2.059 122 M HA -0.015 4.465 4.480 -0.001 0.000 0.259 122 M C 2.311 178.611 176.300 -0.000 0.000 1.072 122 M CA 1.995 57.293 55.300 -0.002 0.000 1.117 122 M CB -0.640 31.962 32.600 0.003 0.000 1.320 122 M HN 0.216 nan 8.290 nan 0.000 0.408 123 R N 0.258 120.757 120.500 -0.002 0.000 2.136 123 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 123 R C 2.211 178.516 176.300 0.008 0.000 1.131 123 R CA 2.069 58.170 56.100 0.002 0.000 0.937 123 R CB -1.892 28.408 30.300 0.000 0.000 0.863 123 R HN 0.595 nan 8.270 nan 0.000 0.435 124 A N 0.685 123.510 122.820 0.009 0.000 1.908 124 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 124 A C 2.408 180.007 177.584 0.025 0.000 1.181 124 A CA 1.789 53.836 52.037 0.017 0.000 0.627 124 A CB -0.449 18.562 19.000 0.018 0.000 0.818 124 A HN 0.261 nan 8.150 nan 0.000 0.445 125 M N -1.346 118.267 119.600 0.022 0.000 2.086 125 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 125 M C 2.442 178.758 176.300 0.026 0.000 1.067 125 M CA 1.814 57.132 55.300 0.029 0.000 1.116 125 M CB -0.394 32.212 32.600 0.009 0.000 1.348 125 M HN 0.437 nan 8.290 nan 0.000 0.407 126 M N -0.512 119.096 119.600 0.013 0.000 2.117 126 M HA -0.244 4.235 4.480 -0.001 0.000 0.262 126 M C 2.219 178.531 176.300 0.019 0.000 1.065 126 M CA 1.646 56.953 55.300 0.011 0.000 1.114 126 M CB -0.509 32.094 32.600 0.005 0.000 1.361 126 M HN 0.182 nan 8.290 nan 0.000 0.408 127 K N 0.833 121.245 120.400 0.020 0.000 2.009 127 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 127 K C 1.716 178.333 176.600 0.029 0.000 1.049 127 K CA 1.389 57.689 56.287 0.021 0.000 0.929 127 K CB 0.048 32.559 32.500 0.018 0.000 0.714 127 K HN 0.215 nan 8.250 nan 0.000 0.440 128 K N 0.487 120.911 120.400 0.040 0.000 2.439 128 K HA -0.036 4.283 4.320 -0.001 0.000 0.197 128 K C 0.040 176.685 176.600 0.074 0.000 1.041 128 K CA 0.358 56.677 56.287 0.053 0.000 0.970 128 K CB -0.011 32.530 32.500 0.068 0.000 0.773 128 K HN 0.207 nan 8.250 nan 0.000 0.479 129 R N 1.110 121.648 120.500 0.063 0.000 3.264 129 R HA -0.188 4.152 4.340 -0.001 0.000 0.251 129 R C -0.555 175.821 176.300 0.127 0.000 0.971 129 R CA 0.661 56.800 56.100 0.065 0.000 0.658 129 R CB -1.792 28.538 30.300 0.050 0.000 1.095 129 R HN 0.440 nan 8.270 nan 0.000 0.443 130 H N -1.670 117.404 119.070 0.006 0.000 3.093 130 H HA 0.464 5.020 4.556 -0.001 0.000 0.312 130 H C -0.714 174.620 175.328 0.010 0.000 1.213 130 H CA 0.405 56.458 56.048 0.008 0.000 1.366 130 H CB 1.770 31.538 29.762 0.011 0.000 1.998 130 H HN 0.364 nan 8.280 nan 0.000 0.522 131 G N 3.078 111.575 108.800 -0.505 0.000 2.368 131 G HA2 0.417 4.377 3.960 -0.001 0.000 0.293 131 G HA3 0.417 4.377 3.960 -0.001 0.000 0.293 131 G C -1.945 172.813 174.900 -0.236 0.000 1.467 131 G CA -0.905 44.077 45.100 -0.197 0.000 0.804 131 G HN 0.454 nan 8.290 nan 0.000 0.535 132 R N -0.081 120.365 120.500 -0.090 0.000 2.533 132 R HA 0.533 4.873 4.340 -0.001 0.000 0.288 132 R C -1.208 175.070 176.300 -0.037 0.000 1.039 132 R CA -0.651 55.408 56.100 -0.067 0.000 0.909 132 R CB 1.941 32.227 30.300 -0.023 0.000 1.195 132 R HN 0.511 nan 8.270 nan 0.000 0.438 133 I N 4.911 125.461 120.570 -0.034 0.000 2.447 133 I HA 0.481 4.651 4.170 -0.001 0.000 0.287 133 I C -0.365 175.748 176.117 -0.008 0.000 1.023 133 I CA -0.660 60.634 61.300 -0.010 0.000 1.083 133 I CB 1.792 39.801 38.000 0.015 0.000 1.245 133 I HN 0.400 nan 8.210 nan 0.000 0.434 134 I N 5.228 125.791 120.570 -0.011 0.000 2.499 134 I HA 0.355 4.525 4.170 -0.001 0.000 0.288 134 I C -0.415 175.695 176.117 -0.011 0.000 1.048 134 I CA -0.281 61.012 61.300 -0.011 0.000 1.062 134 I CB 2.375 40.364 38.000 -0.019 0.000 1.238 134 I HN 0.426 nan 8.210 nan 0.000 0.426 135 T N 6.121 120.671 114.554 -0.008 0.000 2.823 135 T HA 0.494 4.843 4.350 -0.001 0.000 0.279 135 T C -0.036 174.645 174.700 -0.032 0.000 0.998 135 T CA -0.460 61.629 62.100 -0.019 0.000 0.994 135 T CB 1.469 70.330 68.868 -0.011 0.000 0.960 135 T HN 0.169 nan 8.240 nan 0.000 0.448 136 I N 3.928 124.476 120.570 -0.036 0.000 2.329 136 I HA 0.272 4.442 4.170 -0.001 0.000 0.295 136 I C 1.222 177.305 176.117 -0.057 0.000 1.109 136 I CA -0.062 61.217 61.300 -0.035 0.000 1.297 136 I CB -0.253 37.737 38.000 -0.017 0.000 1.433 136 I HN 0.771 nan 8.210 nan 0.000 0.509 137 G N 4.611 113.368 108.800 -0.071 0.000 3.086 137 G HA2 0.443 4.402 3.960 -0.001 0.000 0.159 137 G HA3 0.443 4.402 3.960 -0.001 0.000 0.159 137 G C -0.295 174.549 174.900 -0.093 0.000 1.654 137 G CA -0.051 44.983 45.100 -0.109 0.000 1.078 137 G HN 0.583 nan 8.290 nan 0.000 0.558 138 S N -3.297 112.350 115.700 -0.088 0.000 2.580 138 S HA 0.138 4.608 4.470 -0.001 0.000 0.281 138 S C 0.412 174.994 174.600 -0.031 0.000 1.129 138 S CA 0.231 58.411 58.200 -0.033 0.000 0.862 138 S CB 1.125 64.340 63.200 0.026 0.000 1.090 138 S HN 1.089 nan 8.310 nan 0.000 0.451 139 V N 4.358 124.251 119.914 -0.034 0.000 2.688 139 V HA -0.056 4.064 4.120 -0.001 0.000 0.256 139 V C 1.905 177.916 176.094 -0.139 0.000 1.084 139 V CA 2.650 64.916 62.300 -0.056 0.000 1.103 139 V CB -0.473 31.274 31.823 -0.126 0.000 0.688 139 V HN 0.751 nan 8.190 nan 0.000 0.480 140 V N 0.842 120.704 119.914 -0.086 0.000 2.490 140 V HA -0.130 3.990 4.120 -0.001 0.000 0.250 140 V C 2.686 178.740 176.094 -0.067 0.000 1.061 140 V CA 1.911 64.182 62.300 -0.049 0.000 1.064 140 V CB -1.359 30.560 31.823 0.160 0.000 0.670 140 V HN 0.654 nan 8.190 nan 0.000 0.461 141 G N -0.830 107.916 108.800 -0.090 0.000 2.470 141 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.220 141 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.220 141 G C 1.607 176.478 174.900 -0.049 0.000 1.121 141 G CA 1.491 46.535 45.100 -0.094 0.000 0.766 141 G HN 0.501 nan 8.290 nan 0.000 0.553 142 T N 0.593 115.114 114.554 -0.055 0.000 3.033 142 T HA 0.071 4.420 4.350 -0.001 0.000 0.248 142 T C 2.314 176.934 174.700 -0.133 0.000 1.040 142 T CA 0.998 63.081 62.100 -0.028 0.000 1.133 142 T CB -0.008 68.905 68.868 0.075 0.000 0.895 142 T HN 0.467 nan 8.240 nan 0.000 0.465 143 M N 0.131 119.513 119.600 -0.363 0.000 2.414 143 M HA 0.520 4.999 4.480 -0.001 0.000 0.251 143 M C 1.055 177.241 176.300 -0.190 0.000 1.116 143 M CA -0.020 55.005 55.300 -0.459 0.000 1.056 143 M CB 0.267 32.173 32.600 -1.156 0.000 1.388 143 M HN 0.146 nan 8.290 nan 0.000 0.487 144 G N 2.402 111.126 108.800 -0.126 0.000 2.814 144 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.677 144 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.677 144 G C -1.256 173.628 174.900 -0.027 0.000 1.429 144 G CA -0.202 44.876 45.100 -0.037 0.000 0.868 144 G HN 0.746 nan 8.290 nan 0.000 0.553 145 N N -0.954 117.761 118.700 0.025 0.000 2.521 145 N HA 0.578 5.318 4.740 -0.001 0.000 0.269 145 N C 0.218 175.759 175.510 0.053 0.000 1.079 145 N CA 0.859 53.931 53.050 0.036 0.000 0.980 145 N CB 1.221 39.736 38.487 0.047 0.000 1.667 145 N HN 1.533 nan 8.380 nan 0.000 0.498 146 G N 0.742 109.570 108.800 0.046 0.000 2.321 146 G HA2 0.397 4.357 3.960 -0.001 0.000 0.237 146 G HA3 0.397 4.357 3.960 -0.001 0.000 0.237 146 G C 1.106 176.033 174.900 0.046 0.000 1.282 146 G CA 0.537 45.664 45.100 0.044 0.000 0.886 146 G HN 1.484 nan 8.290 nan 0.000 0.528 147 G N 1.059 109.888 108.800 0.049 0.000 2.162 147 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 147 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 147 G C 0.615 175.550 174.900 0.058 0.000 0.976 147 G CA 0.702 45.830 45.100 0.047 0.000 0.655 147 G HN 0.850 nan 8.290 nan 0.000 0.533 148 Q N -0.995 118.854 119.800 0.083 0.000 2.139 148 Q HA 0.599 4.939 4.340 -0.001 0.000 0.301 148 Q C 1.871 177.975 176.000 0.173 0.000 0.874 148 Q CA 0.304 56.179 55.803 0.121 0.000 1.116 148 Q CB 0.894 29.702 28.738 0.116 0.000 1.278 148 Q HN 0.573 nan 8.270 nan 0.000 0.426 149 A N 1.804 124.724 122.820 0.167 0.000 1.940 149 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 149 A C 1.917 179.667 177.584 0.278 0.000 1.176 149 A CA 2.205 54.365 52.037 0.205 0.000 0.631 149 A CB -0.359 18.763 19.000 0.202 0.000 0.814 149 A HN 0.569 nan 8.150 nan 0.000 0.446 150 N N -0.760 118.112 118.700 0.287 0.000 2.106 150 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 150 N C 1.533 177.035 175.510 -0.015 0.000 1.029 150 N CA 1.718 54.828 53.050 0.101 0.000 0.848 150 N CB -0.961 37.593 38.487 0.112 0.000 1.007 150 N HN 0.403 nan 8.380 nan 0.000 0.423 151 F N 1.562 121.476 119.950 -0.059 0.000 2.102 151 F HA 0.070 4.597 4.527 -0.001 0.000 0.298 151 F C 2.487 178.247 175.800 -0.066 0.000 1.105 151 F CA 1.492 59.448 58.000 -0.073 0.000 1.239 151 F CB -0.644 38.334 39.000 -0.038 0.000 0.991 151 F HN 0.167 nan 8.300 nan 0.000 0.474 152 A N 0.297 123.161 122.820 0.073 0.000 1.902 152 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 152 A C 2.432 179.969 177.584 -0.078 0.000 1.181 152 A CA 1.925 53.949 52.037 -0.022 0.000 0.623 152 A CB -1.590 17.447 19.000 0.062 0.000 0.818 152 A HN 0.496 nan 8.150 nan 0.000 0.443 153 A N -0.118 122.680 122.820 -0.036 0.000 1.883 153 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 153 A C 2.535 180.036 177.584 -0.139 0.000 1.186 153 A CA 2.340 54.354 52.037 -0.038 0.000 0.624 153 A CB -1.101 17.910 19.000 0.017 0.000 0.822 153 A HN 1.099 nan 8.150 nan 0.000 0.444 154 A N -0.544 122.130 122.820 -0.243 0.000 1.902 154 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 154 A C 2.080 179.509 177.584 -0.259 0.000 1.181 154 A CA 1.789 53.666 52.037 -0.267 0.000 0.623 154 A CB -0.335 18.476 19.000 -0.316 0.000 0.818 154 A HN 0.352 nan 8.150 nan 0.000 0.443 155 K N -0.006 120.185 120.400 -0.348 0.000 2.097 155 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 155 K C 2.202 178.702 176.600 -0.166 0.000 1.050 155 K CA 1.297 57.394 56.287 -0.316 0.000 0.938 155 K CB -0.763 31.466 32.500 -0.452 0.000 0.718 155 K HN 0.457 nan 8.250 nan 0.000 0.442 156 A N 1.002 123.748 122.820 -0.123 0.000 1.872 156 A HA -0.006 4.313 4.320 -0.001 0.000 0.214 156 A C 2.503 180.067 177.584 -0.033 0.000 1.187 156 A CA 1.807 53.812 52.037 -0.053 0.000 0.614 156 A CB -1.090 17.894 19.000 -0.028 0.000 0.826 156 A HN 0.344 nan 8.150 nan 0.000 0.442 157 G N 0.814 109.586 108.800 -0.047 0.000 2.442 157 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.219 157 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.219 157 G C 1.431 176.341 174.900 0.017 0.000 1.141 157 G CA 1.413 46.502 45.100 -0.018 0.000 0.763 157 G HN 0.822 nan 8.290 nan 0.000 0.554 158 L N -0.852 120.358 121.223 -0.022 0.000 2.275 158 L HA 0.222 4.561 4.340 -0.001 0.000 0.215 158 L C 2.430 179.365 176.870 0.107 0.000 1.119 158 L CA 1.029 55.889 54.840 0.033 0.000 0.790 158 L CB -0.511 41.516 42.059 -0.053 0.000 0.919 158 L HN 0.175 nan 8.230 nan 0.000 0.443 159 I N 0.918 121.514 120.570 0.043 0.000 2.286 159 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 159 I C 2.656 178.801 176.117 0.046 0.000 1.104 159 I CA 1.168 62.489 61.300 0.035 0.000 1.397 159 I CB -0.987 37.020 38.000 0.010 0.000 1.072 159 I HN 0.437 nan 8.210 nan 0.000 0.417 160 G N 0.948 109.779 108.800 0.053 0.000 2.440 160 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 160 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 160 G C 1.614 176.545 174.900 0.052 0.000 1.154 160 G CA 0.594 45.719 45.100 0.042 0.000 0.767 160 G HN 0.335 nan 8.290 nan 0.000 0.552 161 F N 2.373 122.308 119.950 -0.025 0.000 2.069 161 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 161 F C 2.905 178.700 175.800 -0.009 0.000 1.113 161 F CA 2.085 60.077 58.000 -0.013 0.000 1.214 161 F CB -0.416 38.582 39.000 -0.004 0.000 0.978 161 F HN 0.157 nan 8.300 nan 0.000 0.474 162 S N 0.423 116.133 115.700 0.018 0.000 2.383 162 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 162 S C 1.873 176.378 174.600 -0.158 0.000 1.030 162 S CA 1.562 59.709 58.200 -0.088 0.000 1.002 162 S CB -0.405 62.828 63.200 0.055 0.000 0.829 162 S HN 0.402 nan 8.310 nan 0.000 0.467 163 K N 1.156 121.493 120.400 -0.105 0.000 2.057 163 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 163 K C 2.489 179.007 176.600 -0.138 0.000 1.049 163 K CA 1.517 57.746 56.287 -0.097 0.000 0.931 163 K CB -0.236 32.230 32.500 -0.057 0.000 0.714 163 K HN 0.195 nan 8.250 nan 0.000 0.440 164 S N 1.271 116.863 115.700 -0.181 0.000 2.368 164 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 164 S C 1.801 176.256 174.600 -0.242 0.000 1.029 164 S CA 0.840 58.926 58.200 -0.190 0.000 0.988 164 S CB -0.218 62.871 63.200 -0.185 0.000 0.838 164 S HN 0.158 nan 8.310 nan 0.000 0.462 165 L N 2.255 123.237 121.223 -0.402 0.000 2.046 165 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 165 L C 2.377 179.124 176.870 -0.206 0.000 1.077 165 L CA 1.814 56.438 54.840 -0.360 0.000 0.747 165 L CB -1.239 40.488 42.059 -0.554 0.000 0.896 165 L HN 0.246 nan 8.230 nan 0.000 0.432 166 A N -0.265 122.443 122.820 -0.185 0.000 1.917 166 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 166 A C 2.412 179.931 177.584 -0.109 0.000 1.182 166 A CA 2.121 54.081 52.037 -0.127 0.000 0.633 166 A CB -0.602 18.330 19.000 -0.113 0.000 0.819 166 A HN 0.544 nan 8.150 nan 0.000 0.448 167 R N -0.470 119.965 120.500 -0.109 0.000 2.148 167 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 167 R C 1.975 178.231 176.300 -0.074 0.000 1.103 167 R CA 1.385 57.433 56.100 -0.086 0.000 0.983 167 R CB -0.224 30.029 30.300 -0.079 0.000 0.874 167 R HN 0.705 nan 8.270 nan 0.000 0.451 168 E N 0.204 120.353 120.200 -0.084 0.000 2.112 168 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 168 E C 1.573 178.141 176.600 -0.053 0.000 0.979 168 E CA 1.434 57.796 56.400 -0.064 0.000 0.814 168 E CB 0.309 29.968 29.700 -0.069 0.000 0.762 168 E HN 0.271 nan 8.360 nan 0.000 0.460 169 V N -3.002 116.874 119.914 -0.062 0.000 3.427 169 V HA 0.435 4.555 4.120 -0.001 0.000 0.305 169 V C 1.767 177.829 176.094 -0.053 0.000 1.412 169 V CA 0.388 62.657 62.300 -0.051 0.000 1.086 169 V CB 0.395 32.188 31.823 -0.051 0.000 0.964 169 V HN 0.105 nan 8.190 nan 0.000 0.439 170 A N 2.527 125.311 122.820 -0.060 0.000 1.873 170 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 170 A C 2.528 180.089 177.584 -0.037 0.000 1.193 170 A CA 2.897 54.898 52.037 -0.061 0.000 0.629 170 A CB -1.141 17.816 19.000 -0.072 0.000 0.826 170 A HN 1.106 nan 8.150 nan 0.000 0.447 171 S N -0.796 114.889 115.700 -0.026 0.000 2.442 171 S HA -0.091 4.379 4.470 -0.001 0.000 0.236 171 S C 1.478 176.076 174.600 -0.003 0.000 1.007 171 S CA 0.866 59.062 58.200 -0.007 0.000 0.965 171 S CB -0.303 62.894 63.200 -0.005 0.000 0.773 171 S HN 0.489 nan 8.310 nan 0.000 0.504 172 R N 1.302 121.795 120.500 -0.012 0.000 2.363 172 R HA 0.241 4.581 4.340 -0.001 0.000 0.236 172 R C 1.393 177.689 176.300 -0.007 0.000 0.966 172 R CA 0.474 56.571 56.100 -0.005 0.000 1.100 172 R CB -1.045 29.250 30.300 -0.009 0.000 1.125 172 R HN 0.642 nan 8.270 nan 0.000 0.514 173 G N 1.574 110.366 108.800 -0.014 0.000 2.198 173 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 173 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 173 G C 0.063 174.887 174.900 -0.127 0.000 1.025 173 G CA 0.089 45.171 45.100 -0.029 0.000 0.769 173 G HN 0.346 nan 8.290 nan 0.000 0.507 174 I N 1.218 121.721 120.570 -0.112 0.000 2.436 174 I HA 0.488 4.658 4.170 -0.001 0.000 0.289 174 I C 0.567 176.613 176.117 -0.119 0.000 1.010 174 I CA -0.512 60.702 61.300 -0.145 0.000 1.098 174 I CB 2.192 40.135 38.000 -0.095 0.000 1.266 174 I HN 0.229 nan 8.210 nan 0.000 0.434 175 T N 2.895 117.372 114.554 -0.129 0.000 2.895 175 T HA 0.758 5.108 4.350 -0.001 0.000 0.283 175 T C -0.541 174.111 174.700 -0.079 0.000 1.014 175 T CA -0.734 61.306 62.100 -0.100 0.000 1.037 175 T CB 1.970 70.780 68.868 -0.097 0.000 1.006 175 T HN 0.227 nan 8.240 nan 0.000 0.468 176 V N 3.591 123.463 119.914 -0.069 0.000 2.447 176 V HA 0.537 4.657 4.120 -0.001 0.000 0.292 176 V C -0.743 175.327 176.094 -0.041 0.000 1.021 176 V CA -0.882 61.390 62.300 -0.047 0.000 0.850 176 V CB 1.137 32.925 31.823 -0.059 0.000 1.005 176 V HN 0.945 nan 8.190 nan 0.000 0.426 177 N N 2.433 121.117 118.700 -0.025 0.000 2.629 177 N HA 0.791 5.531 4.740 -0.001 0.000 0.279 177 N C -1.403 174.097 175.510 -0.017 0.000 1.344 177 N CA -0.476 52.560 53.050 -0.024 0.000 0.789 177 N CB 2.715 41.188 38.487 -0.023 0.000 1.508 177 N HN 0.334 nan 8.380 nan 0.000 0.516 178 V N 0.854 120.747 119.914 -0.033 0.000 2.709 178 V HA 0.419 4.538 4.120 -0.001 0.000 0.308 178 V C -0.519 175.529 176.094 -0.077 0.000 1.062 178 V CA -0.773 61.498 62.300 -0.049 0.000 0.901 178 V CB 2.240 34.028 31.823 -0.059 0.000 1.003 178 V HN 0.334 nan 8.190 nan 0.000 0.425 179 V N 3.482 123.358 119.914 -0.064 0.000 2.370 179 V HA 0.728 4.847 4.120 -0.001 0.000 0.283 179 V C 0.382 176.425 176.094 -0.085 0.000 1.023 179 V CA -0.396 61.864 62.300 -0.067 0.000 0.857 179 V CB 1.661 33.473 31.823 -0.018 0.000 0.985 179 V HN 1.002 nan 8.190 nan 0.000 0.443 180 A N 7.993 130.733 122.820 -0.133 0.000 2.412 180 A HA 0.798 5.118 4.320 -0.001 0.000 0.334 180 A C -2.695 174.882 177.584 -0.011 0.000 1.419 180 A CA -1.621 50.364 52.037 -0.087 0.000 0.930 180 A CB 0.439 19.360 19.000 -0.131 0.000 1.149 180 A HN 0.604 nan 8.150 nan 0.000 0.515 181 P HA 0.351 nan 4.420 nan 0.000 0.274 181 P C 0.832 178.120 177.300 -0.020 0.000 1.231 181 P CA 0.077 63.182 63.100 0.008 0.000 0.790 181 P CB 1.349 33.059 31.700 0.016 0.000 0.951 182 G N 0.760 109.542 108.800 -0.029 0.000 3.137 182 G HA2 0.304 4.264 3.960 -0.001 0.000 0.163 182 G HA3 0.304 4.264 3.960 -0.001 0.000 0.163 182 G C -0.828 173.965 174.900 -0.179 0.000 1.602 182 G CA -0.569 44.444 45.100 -0.144 0.000 1.067 182 G HN 0.368 nan 8.290 nan 0.000 0.568 183 F N 1.034 121.009 119.950 0.041 0.000 2.444 183 F HA 0.388 4.914 4.527 -0.001 0.000 0.360 183 F C 0.128 175.941 175.800 0.022 0.000 1.106 183 F CA -0.405 57.610 58.000 0.026 0.000 1.170 183 F CB 1.082 40.092 39.000 0.017 0.000 1.113 183 F HN -0.146 nan 8.300 nan 0.000 0.521 184 I N 2.619 123.306 120.570 0.194 0.000 2.474 184 I HA 0.170 4.340 4.170 -0.001 0.000 0.294 184 I C -0.029 176.142 176.117 0.090 0.000 1.005 184 I CA -1.125 60.243 61.300 0.113 0.000 1.113 184 I CB 1.573 39.615 38.000 0.071 0.000 1.289 184 I HN 0.473 nan 8.210 nan 0.000 0.436 185 E N 4.347 124.583 120.200 0.060 0.000 2.292 185 E HA 0.261 4.610 4.350 -0.001 0.000 0.265 185 E C -0.145 176.470 176.600 0.024 0.000 1.093 185 E CA 0.300 56.721 56.400 0.035 0.000 0.922 185 E CB 0.367 30.079 29.700 0.021 0.000 1.001 185 E HN 0.813 nan 8.360 nan 0.000 0.444 186 T N 0.250 114.816 114.554 0.021 0.000 2.612 186 T HA 0.223 4.572 4.350 -0.001 0.000 0.296 186 T C 0.438 175.140 174.700 0.005 0.000 1.148 186 T CA -0.550 61.557 62.100 0.012 0.000 1.077 186 T CB 0.469 69.348 68.868 0.019 0.000 1.591 186 T HN 0.213 nan 8.240 nan 0.000 0.479 187 D N 0.454 120.855 120.400 0.001 0.000 2.097 187 D HA -0.032 4.608 4.640 -0.001 0.000 0.197 187 D C 1.965 178.261 176.300 -0.007 0.000 0.984 187 D CA 1.321 55.319 54.000 -0.004 0.000 0.826 187 D CB -0.241 40.556 40.800 -0.004 0.000 0.973 187 D HN 0.470 nan 8.370 nan 0.000 0.460 188 M N 0.686 120.283 119.600 -0.005 0.000 2.706 188 M HA -0.079 4.400 4.480 -0.001 0.000 0.251 188 M C 1.596 177.891 176.300 -0.010 0.000 1.070 188 M CA 1.042 56.335 55.300 -0.012 0.000 1.073 188 M CB -0.203 32.387 32.600 -0.018 0.000 1.449 188 M HN 0.102 nan 8.290 nan 0.000 0.531 189 T N -4.314 110.237 114.554 -0.005 0.000 2.955 189 T HA 0.169 4.519 4.350 -0.001 0.000 0.251 189 T C 1.642 176.325 174.700 -0.028 0.000 1.002 189 T CA -0.304 61.785 62.100 -0.018 0.000 0.970 189 T CB 0.090 68.958 68.868 0.001 0.000 1.091 189 T HN 0.266 nan 8.240 nan 0.000 0.495 190 R N 1.100 121.589 120.500 -0.018 0.000 2.275 190 R HA 0.432 4.772 4.340 -0.001 0.000 0.199 190 R C 1.845 178.132 176.300 -0.021 0.000 0.989 190 R CA 0.697 56.785 56.100 -0.019 0.000 1.016 190 R CB 0.005 30.297 30.300 -0.013 0.000 0.918 190 R HN 0.457 nan 8.270 nan 0.000 0.473 191 A N 0.481 123.288 122.820 -0.022 0.000 2.460 191 A HA 0.267 4.587 4.320 -0.001 0.000 0.258 191 A C 0.208 177.775 177.584 -0.028 0.000 1.300 191 A CA -0.230 51.793 52.037 -0.022 0.000 0.913 191 A CB 0.218 19.206 19.000 -0.019 0.000 1.031 191 A HN 0.062 nan 8.150 nan 0.000 0.512 192 L N -0.055 121.146 121.223 -0.036 0.000 2.334 192 L HA 0.391 4.731 4.340 -0.001 0.000 0.275 192 L C 0.907 177.751 176.870 -0.043 0.000 1.036 192 L CA -0.596 54.217 54.840 -0.046 0.000 0.807 192 L CB 1.734 43.753 42.059 -0.067 0.000 1.231 192 L HN 0.224 nan 8.230 nan 0.000 0.438 193 S N 0.291 115.967 115.700 -0.040 0.000 2.576 193 S HA -0.032 4.438 4.470 -0.001 0.000 0.272 193 S C 0.929 175.505 174.600 -0.041 0.000 1.352 193 S CA -0.520 57.659 58.200 -0.035 0.000 1.021 193 S CB 0.465 63.647 63.200 -0.031 0.000 0.887 193 S HN 0.659 nan 8.310 nan 0.000 0.542 194 D N 1.839 122.219 120.400 -0.034 0.000 2.271 194 D HA -0.112 4.528 4.640 -0.001 0.000 0.207 194 D C 1.006 177.282 176.300 -0.040 0.000 0.983 194 D CA 1.079 55.058 54.000 -0.035 0.000 0.878 194 D CB -0.054 40.730 40.800 -0.026 0.000 0.920 194 D HN 0.575 nan 8.370 nan 0.000 0.479 195 D N 0.477 120.854 120.400 -0.039 0.000 2.162 195 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 195 D C 2.089 178.355 176.300 -0.056 0.000 0.964 195 D CA 0.507 54.482 54.000 -0.040 0.000 0.847 195 D CB 0.024 40.805 40.800 -0.031 0.000 0.988 195 D HN 0.232 nan 8.370 nan 0.000 0.480 196 Q N 0.603 120.365 119.800 -0.064 0.000 2.084 196 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 196 Q C 2.250 178.173 176.000 -0.129 0.000 0.978 196 Q CA 1.059 56.809 55.803 -0.089 0.000 0.844 196 Q CB 0.076 28.763 28.738 -0.084 0.000 0.898 196 Q HN 0.179 nan 8.270 nan 0.000 0.426 197 R N 0.065 120.498 120.500 -0.112 0.000 2.091 197 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 197 R C 2.291 178.518 176.300 -0.122 0.000 1.136 197 R CA 1.281 57.305 56.100 -0.128 0.000 0.959 197 R CB -0.465 29.784 30.300 -0.085 0.000 0.856 197 R HN 0.230 nan 8.270 nan 0.000 0.437 198 A N 0.793 123.563 122.820 -0.085 0.000 1.902 198 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 198 A C 2.414 179.954 177.584 -0.074 0.000 1.181 198 A CA 1.685 53.683 52.037 -0.065 0.000 0.623 198 A CB -1.083 17.890 19.000 -0.044 0.000 0.818 198 A HN 0.474 nan 8.150 nan 0.000 0.443 199 G N -0.053 108.695 108.800 -0.087 0.000 2.422 199 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 199 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 199 G C 1.522 176.350 174.900 -0.121 0.000 1.146 199 G CA 1.093 46.144 45.100 -0.082 0.000 0.769 199 G HN 0.475 nan 8.290 nan 0.000 0.547 200 I N 0.327 120.757 120.570 -0.233 0.000 2.163 200 I HA -0.117 4.052 4.170 -0.001 0.000 0.240 200 I C 2.669 178.673 176.117 -0.188 0.000 1.081 200 I CA 0.800 61.843 61.300 -0.429 0.000 1.353 200 I CB -0.224 37.332 38.000 -0.741 0.000 1.054 200 I HN 0.128 nan 8.210 nan 0.000 0.407 201 L N 0.577 121.728 121.223 -0.119 0.000 2.191 201 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 201 L C 2.730 179.603 176.870 0.006 0.000 1.103 201 L CA 1.005 55.827 54.840 -0.030 0.000 0.769 201 L CB -0.726 41.315 42.059 -0.030 0.000 0.908 201 L HN 0.244 nan 8.230 nan 0.000 0.438 202 A N -0.289 122.527 122.820 -0.005 0.000 2.067 202 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 202 A C 2.136 179.748 177.584 0.046 0.000 1.158 202 A CA 1.211 53.257 52.037 0.015 0.000 0.661 202 A CB -0.268 18.735 19.000 0.005 0.000 0.801 202 A HN 0.529 nan 8.150 nan 0.000 0.452 203 Q N -0.711 119.134 119.800 0.075 0.000 2.424 203 Q HA 0.152 4.492 4.340 -0.001 0.000 0.204 203 Q C -0.481 175.605 176.000 0.143 0.000 0.933 203 Q CA 0.153 56.033 55.803 0.128 0.000 0.929 203 Q CB 0.475 29.340 28.738 0.210 0.000 1.037 203 Q HN 0.384 nan 8.270 nan 0.000 0.511 204 V N 2.427 122.417 119.914 0.127 0.000 2.294 204 V HA 0.115 4.234 4.120 -0.001 0.000 0.272 204 V C -1.794 174.346 176.094 0.076 0.000 1.027 204 V CA -1.360 61.013 62.300 0.121 0.000 0.823 204 V CB 1.071 32.982 31.823 0.147 0.000 1.030 204 V HN -0.003 nan 8.190 nan 0.000 0.457 205 P HA -0.264 nan 4.420 nan 0.000 0.218 205 P C 1.663 178.985 177.300 0.037 0.000 1.154 205 P CA 2.009 65.134 63.100 0.042 0.000 0.872 205 P CB 0.275 31.995 31.700 0.034 0.000 0.790 206 A N -0.883 121.963 122.820 0.044 0.000 2.076 206 A HA 0.115 4.435 4.320 -0.001 0.000 0.220 206 A C 1.751 179.355 177.584 0.034 0.000 1.160 206 A CA 1.425 53.484 52.037 0.037 0.000 0.653 206 A CB -1.644 17.382 19.000 0.043 0.000 0.801 206 A HN 0.299 nan 8.150 nan 0.000 0.455 207 G N -0.652 108.171 108.800 0.039 0.000 2.246 207 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 207 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 207 G C 0.071 174.987 174.900 0.026 0.000 1.055 207 G CA 0.824 45.941 45.100 0.029 0.000 0.851 207 G HN 1.555 nan 8.290 nan 0.000 0.500 208 R N -2.236 118.286 120.500 0.037 0.000 2.687 208 R HA 0.627 4.967 4.340 -0.001 0.000 0.265 208 R C -0.975 175.357 176.300 0.053 0.000 1.048 208 R CA -1.299 54.820 56.100 0.033 0.000 0.884 208 R CB 0.520 30.836 30.300 0.026 0.000 1.258 208 R HN 0.137 nan 8.270 nan 0.000 0.469 209 L N 1.592 122.845 121.223 0.050 0.000 2.439 209 L HA 0.442 4.782 4.340 -0.001 0.000 0.269 209 L C 1.178 178.090 176.870 0.070 0.000 1.179 209 L CA 0.823 55.711 54.840 0.080 0.000 0.828 209 L CB 1.041 43.140 42.059 0.065 0.000 1.106 209 L HN 0.874 nan 8.230 nan 0.000 0.467 210 G N 0.555 109.406 108.800 0.085 0.000 2.606 210 G HA2 0.470 4.429 3.960 -0.001 0.000 0.252 210 G HA3 0.470 4.429 3.960 -0.001 0.000 0.252 210 G C -0.080 174.849 174.900 0.048 0.000 1.206 210 G CA -0.140 44.997 45.100 0.061 0.000 0.861 210 G HN 0.825 nan 8.290 nan 0.000 0.561 211 G N -1.184 107.637 108.800 0.034 0.000 2.389 211 G HA2 0.546 4.506 3.960 -0.001 0.000 0.317 211 G HA3 0.546 4.506 3.960 -0.001 0.000 0.317 211 G C 1.009 175.921 174.900 0.021 0.000 1.137 211 G CA 0.472 45.586 45.100 0.024 0.000 0.870 211 G HN 0.960 nan 8.290 nan 0.000 0.496 212 A N 1.058 123.886 122.820 0.013 0.000 1.917 212 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 212 A C 2.230 179.816 177.584 0.004 0.000 1.182 212 A CA 2.294 54.335 52.037 0.007 0.000 0.633 212 A CB -0.485 18.512 19.000 -0.005 0.000 0.819 212 A HN 0.629 nan 8.150 nan 0.000 0.448 213 Q N 0.179 119.980 119.800 0.001 0.000 2.170 213 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 213 Q C 1.756 177.765 176.000 0.014 0.000 0.976 213 Q CA 2.190 57.995 55.803 0.003 0.000 0.858 213 Q CB -0.404 28.334 28.738 0.001 0.000 0.907 213 Q HN 0.779 nan 8.270 nan 0.000 0.433 214 E N -0.569 119.642 120.200 0.017 0.000 2.106 214 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 214 E C 1.662 178.278 176.600 0.026 0.000 0.984 214 E CA 0.905 57.318 56.400 0.022 0.000 0.806 214 E CB -0.028 29.685 29.700 0.023 0.000 0.750 214 E HN 0.371 nan 8.360 nan 0.000 0.458 215 I N 1.050 121.635 120.570 0.024 0.000 2.353 215 I HA -0.148 4.022 4.170 -0.001 0.000 0.248 215 I C 2.451 178.584 176.117 0.026 0.000 1.119 215 I CA 0.836 62.151 61.300 0.024 0.000 1.417 215 I CB -1.345 36.667 38.000 0.020 0.000 1.078 215 I HN -0.007 nan 8.210 nan 0.000 0.421 216 A N 1.282 124.114 122.820 0.020 0.000 1.933 216 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 216 A C 2.058 179.668 177.584 0.043 0.000 1.175 216 A CA 1.644 53.692 52.037 0.018 0.000 0.628 216 A CB -0.641 18.363 19.000 0.007 0.000 0.814 216 A HN 0.408 nan 8.150 nan 0.000 0.444 217 N N 0.588 119.319 118.700 0.052 0.000 2.166 217 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 217 N C 1.844 177.426 175.510 0.120 0.000 1.019 217 N CA 1.537 54.635 53.050 0.079 0.000 0.856 217 N CB -0.562 37.958 38.487 0.055 0.000 0.993 217 N HN 0.487 nan 8.380 nan 0.000 0.426 218 A N 0.725 123.603 122.820 0.097 0.000 1.898 218 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 218 A C 2.508 180.196 177.584 0.172 0.000 1.181 218 A CA 1.119 53.236 52.037 0.135 0.000 0.620 218 A CB -0.697 18.351 19.000 0.081 0.000 0.819 218 A HN 0.093 nan 8.150 nan 0.000 0.442 219 V N -0.025 119.948 119.914 0.099 0.000 2.295 219 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 219 V C 3.061 179.203 176.094 0.081 0.000 1.049 219 V CA 1.935 64.272 62.300 0.063 0.000 1.024 219 V CB -1.277 30.553 31.823 0.011 0.000 0.648 219 V HN 0.607 nan 8.190 nan 0.000 0.447 220 A N -0.269 122.616 122.820 0.107 0.000 1.902 220 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 220 A C 2.117 179.895 177.584 0.323 0.000 1.181 220 A CA 2.103 54.244 52.037 0.173 0.000 0.623 220 A CB -0.736 18.381 19.000 0.195 0.000 0.818 220 A HN 0.536 nan 8.150 nan 0.000 0.443 221 F N 0.785 120.822 119.950 0.145 0.000 2.069 221 F HA -0.165 4.362 4.527 0.000 0.000 0.298 221 F C 1.885 177.761 175.800 0.126 0.000 1.113 221 F CA 1.860 59.935 58.000 0.124 0.000 1.214 221 F CB -0.438 38.607 39.000 0.074 0.000 0.978 221 F HN 0.137 nan 8.300 nan 0.000 0.474 222 L N -0.082 121.111 121.223 -0.049 0.000 2.191 222 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 222 L C 2.622 179.444 176.870 -0.080 0.000 1.103 222 L CA 1.061 55.808 54.840 -0.154 0.000 0.769 222 L CB -1.134 40.930 42.059 0.008 0.000 0.908 222 L HN 0.302 nan 8.230 nan 0.000 0.438 223 A N -0.406 122.444 122.820 0.050 0.000 2.119 223 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 223 A C 1.540 179.366 177.584 0.402 0.000 1.152 223 A CA 0.671 52.794 52.037 0.145 0.000 0.708 223 A CB -0.281 18.727 19.000 0.013 0.000 0.805 223 A HN 0.463 nan 8.150 nan 0.000 0.460 224 S N -0.376 115.501 115.700 0.296 0.000 2.655 224 S HA 0.182 4.651 4.470 -0.001 0.000 0.265 224 S C 0.208 174.770 174.600 -0.063 0.000 1.240 224 S CA -0.071 58.147 58.200 0.031 0.000 0.986 224 S CB 0.539 63.656 63.200 -0.138 0.000 0.985 224 S HN 0.288 nan 8.310 nan 0.000 0.562 225 D N 0.222 120.556 120.400 -0.109 0.000 2.363 225 D HA 0.022 4.662 4.640 -0.001 0.000 0.220 225 D C 1.148 177.402 176.300 -0.077 0.000 0.994 225 D CA 0.562 54.535 54.000 -0.044 0.000 0.890 225 D CB -0.071 40.702 40.800 -0.044 0.000 0.906 225 D HN 0.697 nan 8.370 nan 0.000 0.530 226 E N 0.164 120.284 120.200 -0.134 0.000 2.482 226 E HA 0.055 4.405 4.350 -0.001 0.000 0.196 226 E C 0.939 177.414 176.600 -0.209 0.000 1.047 226 E CA 0.044 56.381 56.400 -0.105 0.000 0.869 226 E CB 0.354 30.047 29.700 -0.011 0.000 0.836 226 E HN 0.081 nan 8.360 nan 0.000 0.520 227 A N 0.245 122.865 122.820 -0.333 0.000 2.631 227 A HA 0.499 4.818 4.320 -0.001 0.000 0.294 227 A C 1.533 179.046 177.584 -0.117 0.000 1.156 227 A CA 0.171 52.003 52.037 -0.341 0.000 0.963 227 A CB 0.237 18.822 19.000 -0.692 0.000 1.202 227 A HN 0.182 nan 8.150 nan 0.000 0.523 228 A N -0.961 121.838 122.820 -0.036 0.000 2.019 228 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 228 A C 1.500 179.147 177.584 0.104 0.000 1.164 228 A CA 1.378 53.428 52.037 0.022 0.000 0.644 228 A CB -0.495 18.535 19.000 0.051 0.000 0.805 228 A HN 0.634 nan 8.150 nan 0.000 0.449 229 Y N -0.299 119.979 120.300 -0.038 0.000 2.493 229 Y HA 0.419 4.968 4.550 -0.001 0.000 0.275 229 Y C 0.007 175.899 175.900 -0.013 0.000 1.183 229 Y CA -1.040 57.049 58.100 -0.018 0.000 1.258 229 Y CB -0.010 38.449 38.460 -0.001 0.000 1.108 229 Y HN 0.149 nan 8.280 nan 0.000 0.521 230 I N 0.575 121.149 120.570 0.006 0.000 2.354 230 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 230 I C -0.018 176.055 176.117 -0.074 0.000 1.007 230 I CA -0.243 61.036 61.300 -0.033 0.000 1.167 230 I CB 1.432 39.444 38.000 0.020 0.000 1.320 230 I HN -0.127 nan 8.210 nan 0.000 0.458 231 T N 3.299 117.790 114.554 -0.104 0.000 2.889 231 T HA 0.530 4.880 4.350 -0.001 0.000 0.315 231 T C 0.513 175.160 174.700 -0.089 0.000 1.291 231 T CA 0.336 62.378 62.100 -0.097 0.000 1.028 231 T CB 1.584 70.382 68.868 -0.116 0.000 1.235 231 T HN 0.918 nan 8.240 nan 0.000 0.491 232 G N 2.214 110.969 108.800 -0.074 0.000 2.166 232 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 232 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 232 G C -0.038 174.835 174.900 -0.045 0.000 0.986 232 G CA 1.070 46.131 45.100 -0.065 0.000 0.683 232 G HN 0.904 nan 8.290 nan 0.000 0.527 233 E N 0.176 120.354 120.200 -0.038 0.000 2.222 233 E HA 0.724 5.074 4.350 -0.001 0.000 0.272 233 E C -0.111 176.470 176.600 -0.031 0.000 0.982 233 E CA -0.279 56.109 56.400 -0.020 0.000 0.842 233 E CB 1.053 30.750 29.700 -0.004 0.000 1.144 233 E HN 0.050 nan 8.360 nan 0.000 0.397 234 T N 3.807 118.336 114.554 -0.042 0.000 2.786 234 T HA 0.377 4.726 4.350 -0.001 0.000 0.283 234 T C -1.178 173.402 174.700 -0.199 0.000 0.992 234 T CA -0.581 61.435 62.100 -0.141 0.000 0.954 234 T CB 0.541 69.303 68.868 -0.177 0.000 0.934 234 T HN 0.401 nan 8.240 nan 0.000 0.440 235 L N 5.408 126.516 121.223 -0.192 0.000 2.262 235 L HA 0.364 4.704 4.340 -0.001 0.000 0.288 235 L C -0.342 176.404 176.870 -0.207 0.000 1.035 235 L CA -0.385 54.387 54.840 -0.113 0.000 0.820 235 L CB 0.027 42.089 42.059 0.004 0.000 1.204 235 L HN 0.629 nan 8.230 nan 0.000 0.424 236 H N 5.023 124.115 119.070 0.036 0.000 2.620 236 H HA 0.359 4.915 4.556 -0.000 0.000 0.313 236 H C -0.700 174.645 175.328 0.028 0.000 1.075 236 H CA -0.354 55.714 56.048 0.033 0.000 1.397 236 H CB 1.453 31.243 29.762 0.047 0.000 1.446 236 H HN 0.365 nan 8.280 nan 0.000 0.493 237 V N 4.636 124.612 119.914 0.104 0.000 2.315 237 V HA 0.032 4.152 4.120 -0.001 0.000 0.265 237 V C 0.216 176.351 176.094 0.069 0.000 1.019 237 V CA -0.685 61.657 62.300 0.070 0.000 0.824 237 V CB 0.186 32.034 31.823 0.041 0.000 1.072 237 V HN 0.786 nan 8.190 nan 0.000 0.448 238 N N 1.180 119.929 118.700 0.082 0.000 2.240 238 N HA 0.258 4.998 4.740 -0.001 0.000 0.240 238 N C 1.152 176.706 175.510 0.074 0.000 1.277 238 N CA 0.267 53.358 53.050 0.067 0.000 0.873 238 N CB 1.007 39.533 38.487 0.066 0.000 1.222 238 N HN 0.589 nan 8.380 nan 0.000 0.507 239 G N -0.321 108.518 108.800 0.066 0.000 2.187 239 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.261 239 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.261 239 G C 0.970 175.905 174.900 0.058 0.000 1.000 239 G CA 0.573 45.709 45.100 0.061 0.000 0.718 239 G HN 1.518 nan 8.290 nan 0.000 0.519 240 G N -1.229 107.605 108.800 0.057 0.000 2.157 240 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.239 240 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.239 240 G C 1.078 176.017 174.900 0.065 0.000 0.982 240 G CA 1.307 46.433 45.100 0.044 0.000 0.650 240 G HN 1.339 nan 8.290 nan 0.000 0.527 241 M N -1.384 118.275 119.600 0.097 0.000 2.202 241 M HA 0.176 4.656 4.480 -0.001 0.000 0.262 241 M C 0.607 177.034 176.300 0.211 0.000 1.063 241 M CA 1.495 56.877 55.300 0.137 0.000 1.097 241 M CB 0.030 32.699 32.600 0.115 0.000 1.382 241 M HN 0.353 nan 8.290 nan 0.000 0.413 242 Y N -0.395 119.886 120.300 -0.032 0.000 2.513 242 Y HA 0.499 5.049 4.550 0.001 0.000 0.340 242 Y C -1.391 174.444 175.900 -0.107 0.000 1.055 242 Y CA -1.313 56.745 58.100 -0.069 0.000 1.020 242 Y CB 1.544 39.949 38.460 -0.092 0.000 1.301 242 Y HN -0.014 nan 8.280 nan 0.000 0.453 243 M N 6.400 125.788 119.600 -0.354 0.000 2.204 243 M HA 0.620 5.099 4.480 -0.001 0.000 0.293 243 M C -1.026 175.079 176.300 -0.327 0.000 0.994 243 M CA -1.011 54.134 55.300 -0.258 0.000 0.925 243 M CB 1.729 34.223 32.600 -0.177 0.000 1.577 243 M HN 0.399 nan 8.290 nan 0.000 0.439 244 V N 0.000 119.761 119.914 -0.254 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 244 V CA 0.000 62.191 62.300 -0.181 0.000 1.235 244 V CB 0.000 31.717 31.823 -0.176 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556