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 1d2c_1_A 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 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 D N 0.695 121.082 120.400 -0.023 0.000 2.385 2 D HA 0.898 5.538 4.640 -0.001 0.000 0.254 2 D C -0.479 175.791 176.300 -0.050 0.000 1.053 2 D CA 0.108 54.092 54.000 -0.027 0.000 0.992 2 D CB 1.940 42.726 40.800 -0.023 0.000 1.145 2 D HN 0.691 nan 8.370 nan 0.000 0.523 3 S N -0.478 115.183 115.700 -0.065 0.000 2.543 3 S HA 0.512 4.982 4.470 -0.001 0.000 0.274 3 S C -1.812 172.702 174.600 -0.144 0.000 1.149 3 S CA -0.668 57.455 58.200 -0.129 0.000 0.866 3 S CB 1.630 64.726 63.200 -0.174 0.000 1.111 3 S HN 0.231 nan 8.310 nan 0.000 0.457 4 V N 3.202 122.995 119.914 -0.202 0.000 2.735 4 V HA 0.689 4.808 4.120 -0.001 0.000 0.310 4 V C -2.082 173.875 176.094 -0.229 0.000 1.061 4 V CA -0.419 61.797 62.300 -0.140 0.000 0.913 4 V CB 1.686 33.473 31.823 -0.059 0.000 1.005 4 V HN 0.926 nan 8.190 nan 0.000 0.428 5 Y N 6.138 126.439 120.300 0.001 0.000 2.328 5 Y HA 0.651 5.201 4.550 -0.001 0.000 0.336 5 Y C 0.556 176.455 175.900 -0.002 0.000 0.960 5 Y CA -0.840 57.260 58.100 -0.001 0.000 1.134 5 Y CB 1.683 40.142 38.460 -0.003 0.000 1.166 5 Y HN 0.562 nan 8.280 nan 0.000 0.464 6 R N 1.408 122.025 120.500 0.194 0.000 2.664 6 R HA 0.427 4.766 4.340 -0.001 0.000 0.286 6 R C 0.234 176.581 176.300 0.079 0.000 0.967 6 R CA -0.746 55.415 56.100 0.102 0.000 0.933 6 R CB 1.273 31.608 30.300 0.059 0.000 1.146 6 R HN 0.544 nan 8.270 nan 0.000 0.468 7 T N 1.219 115.793 114.554 0.033 0.000 2.684 7 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 7 T C 0.547 175.248 174.700 0.002 0.000 1.036 7 T CA 1.579 63.681 62.100 0.004 0.000 1.148 7 T CB -0.133 68.725 68.868 -0.016 0.000 0.863 7 T HN 0.636 nan 8.240 nan 0.000 0.436 8 R N -0.100 120.398 120.500 -0.002 0.000 2.774 8 R HA 0.644 4.984 4.340 -0.001 0.000 0.272 8 R C -1.016 175.282 176.300 -0.003 0.000 1.000 8 R CA -0.800 55.296 56.100 -0.007 0.000 0.906 8 R CB 1.173 31.458 30.300 -0.025 0.000 1.227 8 R HN -0.095 nan 8.270 nan 0.000 0.468 9 S N 1.257 116.956 115.700 -0.001 0.000 2.576 9 S HA 0.093 4.562 4.470 -0.001 0.000 0.272 9 S C 0.139 174.736 174.600 -0.005 0.000 1.352 9 S CA -0.626 57.575 58.200 0.002 0.000 1.021 9 S CB 0.260 63.461 63.200 0.001 0.000 0.887 9 S HN 0.325 nan 8.310 nan 0.000 0.542 10 L N 2.580 123.807 121.223 0.006 0.000 2.500 10 L HA 0.395 4.734 4.340 -0.001 0.000 0.272 10 L C 1.397 178.270 176.870 0.005 0.000 1.149 10 L CA 1.255 56.104 54.840 0.016 0.000 0.897 10 L CB -0.525 41.556 42.059 0.037 0.000 1.178 10 L HN 1.070 nan 8.230 nan 0.000 0.473 11 G N 2.702 111.499 108.800 -0.005 0.000 2.184 11 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.206 11 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.206 11 G C 0.007 174.893 174.900 -0.022 0.000 0.995 11 G CA -0.026 45.067 45.100 -0.012 0.000 0.651 11 G HN 0.828 nan 8.290 nan 0.000 0.511 12 V N -1.389 118.509 119.914 -0.027 0.000 2.834 12 V HA 1.008 5.128 4.120 -0.001 0.000 0.313 12 V C 0.279 176.349 176.094 -0.040 0.000 1.060 12 V CA -0.040 62.243 62.300 -0.030 0.000 0.989 12 V CB 1.800 33.608 31.823 -0.024 0.000 1.041 12 V HN 1.847 nan 8.190 nan 0.000 0.459 13 A N 2.132 124.929 122.820 -0.038 0.000 2.430 13 A HA 1.058 5.378 4.320 -0.001 0.000 0.300 13 A C -0.221 177.340 177.584 -0.039 0.000 1.124 13 A CA -0.409 51.602 52.037 -0.043 0.000 0.766 13 A CB 1.752 20.726 19.000 -0.043 0.000 1.328 13 A HN 2.405 nan 8.150 nan 0.000 0.424 14 A N 0.227 123.023 122.820 -0.040 0.000 2.449 14 A HA 0.656 4.976 4.320 -0.001 0.000 0.302 14 A C 0.276 177.839 177.584 -0.036 0.000 1.048 14 A CA -0.343 51.673 52.037 -0.036 0.000 0.708 14 A CB 0.830 19.809 19.000 -0.035 0.000 1.274 14 A HN 0.814 nan 8.150 nan 0.000 0.410 15 E N 1.615 121.795 120.200 -0.032 0.000 2.019 15 E HA -0.186 4.164 4.350 -0.001 0.000 0.208 15 E C 1.995 178.576 176.600 -0.031 0.000 1.030 15 E CA 2.732 59.113 56.400 -0.032 0.000 0.856 15 E CB -0.297 29.385 29.700 -0.029 0.000 0.781 15 E HN 0.873 nan 8.360 nan 0.000 0.471 16 G N 0.632 109.415 108.800 -0.028 0.000 2.586 16 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.215 16 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.215 16 G C 0.603 175.486 174.900 -0.028 0.000 1.128 16 G CA 0.740 45.824 45.100 -0.026 0.000 0.774 16 G HN 0.338 nan 8.290 nan 0.000 0.543 17 I N -2.713 117.838 120.570 -0.032 0.000 2.646 17 I HA 0.602 4.771 4.170 -0.001 0.000 0.299 17 I C -2.719 173.374 176.117 -0.040 0.000 1.036 17 I CA -3.109 58.170 61.300 -0.035 0.000 1.074 17 I CB 2.058 40.035 38.000 -0.039 0.000 1.258 17 I HN -0.285 nan 8.210 nan 0.000 0.430 18 P HA 0.121 nan 4.420 nan 0.000 0.268 18 P C -0.856 176.409 177.300 -0.060 0.000 1.205 18 P CA 0.071 63.146 63.100 -0.041 0.000 0.771 18 P CB 0.362 32.043 31.700 -0.031 0.000 0.858 19 D N 1.699 122.064 120.400 -0.057 0.000 2.364 19 D HA -0.046 4.594 4.640 -0.001 0.000 0.236 19 D C 1.376 177.604 176.300 -0.120 0.000 1.221 19 D CA 0.107 54.062 54.000 -0.074 0.000 0.891 19 D CB 0.487 41.255 40.800 -0.053 0.000 1.190 19 D HN 0.427 nan 8.370 nan 0.000 0.449 20 Q N 0.025 119.720 119.800 -0.175 0.000 1.880 20 Q HA -0.249 4.090 4.340 -0.001 0.000 0.243 20 Q C 0.693 176.385 176.000 -0.513 0.000 1.047 20 Q CA 2.063 57.635 55.803 -0.385 0.000 0.893 20 Q CB -0.313 28.184 28.738 -0.401 0.000 0.999 20 Q HN 0.576 nan 8.270 nan 0.000 0.419 21 Y N -0.950 119.331 120.300 -0.033 0.000 2.746 21 Y HA 0.430 4.980 4.550 -0.001 0.000 0.312 21 Y C 0.968 176.854 175.900 -0.025 0.000 1.117 21 Y CA -0.077 58.004 58.100 -0.031 0.000 1.324 21 Y CB -0.024 38.407 38.460 -0.049 0.000 1.173 21 Y HN 0.260 nan 8.280 nan 0.000 0.529 22 A N -0.380 122.467 122.820 0.044 0.000 2.015 22 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 22 A C 1.294 178.922 177.584 0.074 0.000 1.163 22 A CA 1.882 53.952 52.037 0.056 0.000 0.646 22 A CB -0.130 18.884 19.000 0.024 0.000 0.806 22 A HN 0.431 nan 8.150 nan 0.000 0.448 23 D N -1.248 119.189 120.400 0.061 0.000 2.593 23 D HA 0.347 4.987 4.640 -0.001 0.000 0.241 23 D C 0.698 177.046 176.300 0.080 0.000 1.257 23 D CA 0.404 54.444 54.000 0.066 0.000 0.828 23 D CB -0.065 40.760 40.800 0.041 0.000 1.049 23 D HN 0.317 nan 8.370 nan 0.000 0.490 24 G N -0.101 108.763 108.800 0.107 0.000 2.606 24 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.252 24 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.252 24 G C 0.868 175.828 174.900 0.099 0.000 1.206 24 G CA -0.372 44.795 45.100 0.113 0.000 0.861 24 G HN 0.143 nan 8.290 nan 0.000 0.561 25 E N 0.580 120.837 120.200 0.094 0.000 2.097 25 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 25 E C 2.724 179.396 176.600 0.120 0.000 1.000 25 E CA 1.504 57.963 56.400 0.098 0.000 0.804 25 E CB -0.068 29.688 29.700 0.094 0.000 0.740 25 E HN 0.498 nan 8.360 nan 0.000 0.454 26 A N 0.876 123.769 122.820 0.121 0.000 1.930 26 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 26 A C 2.308 179.967 177.584 0.125 0.000 1.175 26 A CA 1.560 53.688 52.037 0.152 0.000 0.627 26 A CB -0.377 18.700 19.000 0.129 0.000 0.815 26 A HN 0.313 nan 8.150 nan 0.000 0.443 27 A N -0.483 122.398 122.820 0.102 0.000 2.015 27 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 27 A C 2.170 179.883 177.584 0.215 0.000 1.163 27 A CA 1.558 53.681 52.037 0.143 0.000 0.646 27 A CB -0.329 18.737 19.000 0.111 0.000 0.806 27 A HN 0.467 nan 8.150 nan 0.000 0.448 28 R N -0.834 119.754 120.500 0.145 0.000 2.090 28 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 28 R C 1.862 178.216 176.300 0.091 0.000 1.110 28 R CA 1.395 57.562 56.100 0.113 0.000 0.973 28 R CB -0.297 30.057 30.300 0.090 0.000 0.869 28 R HN 0.374 nan 8.270 nan 0.000 0.440 29 V N -1.119 118.864 119.914 0.115 0.000 2.591 29 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 29 V C 1.668 177.773 176.094 0.018 0.000 1.053 29 V CA 1.140 63.512 62.300 0.120 0.000 1.068 29 V CB -0.456 31.517 31.823 0.250 0.000 0.689 29 V HN 0.474 nan 8.190 nan 0.000 0.462 30 W N 1.213 122.318 121.300 -0.325 0.000 2.358 30 W HA -0.176 4.484 4.660 -0.001 0.000 0.303 30 W C 2.379 178.735 176.519 -0.272 0.000 1.208 30 W CA 1.748 58.705 57.345 -0.647 0.000 1.274 30 W CB -0.205 28.847 29.460 -0.680 0.000 1.138 30 W HN 0.214 nan 8.180 nan 0.000 0.515 31 Q N -0.056 119.580 119.800 -0.273 0.000 2.096 31 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 31 Q C 2.189 177.935 176.000 -0.424 0.000 0.982 31 Q CA 1.913 57.443 55.803 -0.455 0.000 0.850 31 Q CB -0.628 28.052 28.738 -0.098 0.000 0.901 31 Q HN 0.277 nan 8.270 nan 0.000 0.422 32 L N -0.489 120.602 121.223 -0.221 0.000 1.994 32 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 32 L C 2.179 178.942 176.870 -0.178 0.000 1.071 32 L CA 1.865 56.616 54.840 -0.148 0.000 0.745 32 L CB -0.883 41.155 42.059 -0.035 0.000 0.892 32 L HN 0.267 nan 8.230 nan 0.000 0.431 33 Y N 0.728 120.856 120.300 -0.287 0.000 2.053 33 Y HA -0.327 4.222 4.550 -0.001 0.000 0.277 33 Y C 2.469 178.158 175.900 -0.352 0.000 1.159 33 Y CA 2.484 60.435 58.100 -0.248 0.000 1.125 33 Y CB -0.309 38.015 38.460 -0.227 0.000 0.969 33 Y HN 0.305 nan 8.280 nan 0.000 0.492 34 I N -1.527 118.596 120.570 -0.745 0.000 2.614 34 I HA 0.038 4.207 4.170 -0.001 0.000 0.258 34 I C 2.079 177.824 176.117 -0.620 0.000 1.189 34 I CA 1.594 62.420 61.300 -0.790 0.000 1.462 34 I CB -0.793 36.661 38.000 -0.909 0.000 1.092 34 I HN 0.251 nan 8.210 nan 0.000 0.442 35 G N -0.013 108.471 108.800 -0.526 0.000 2.880 35 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.209 35 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.209 35 G C 0.805 175.542 174.900 -0.272 0.000 1.157 35 G CA 0.251 45.120 45.100 -0.384 0.000 0.779 35 G HN 0.463 nan 8.290 nan 0.000 0.539 36 D N 0.055 120.286 120.400 -0.283 0.000 2.788 36 D HA 0.158 4.797 4.640 -0.001 0.000 0.289 36 D C -0.122 176.048 176.300 -0.217 0.000 1.340 36 D CA -0.023 53.865 54.000 -0.186 0.000 0.831 36 D CB 0.509 41.243 40.800 -0.110 0.000 1.103 36 D HN 0.039 nan 8.370 nan 0.000 0.476 37 T N 0.212 114.581 114.554 -0.309 0.000 3.866 37 T HA 0.124 4.474 4.350 -0.001 0.000 0.241 37 T C 0.838 175.259 174.700 -0.465 0.000 1.017 37 T CA -0.379 61.521 62.100 -0.334 0.000 1.300 37 T CB -0.035 68.530 68.868 -0.505 0.000 0.968 37 T HN 0.209 nan 8.240 nan 0.000 0.595 38 R N -0.512 119.806 120.500 -0.302 0.000 2.576 38 R HA 0.210 4.549 4.340 -0.001 0.000 0.237 38 R C 0.271 176.618 176.300 0.078 0.000 0.917 38 R CA -0.061 55.851 56.100 -0.314 0.000 1.002 38 R CB -0.420 29.766 30.300 -0.190 0.000 1.428 38 R HN 0.342 nan 8.270 nan 0.000 0.603 39 S N 3.088 118.873 115.700 0.142 0.000 2.898 39 S HA 0.105 4.575 4.470 -0.001 0.000 0.324 39 S C 0.292 175.131 174.600 0.399 0.000 1.171 39 S CA -0.348 57.979 58.200 0.211 0.000 1.288 39 S CB -0.026 63.246 63.200 0.121 0.000 1.490 39 S HN 0.269 nan 8.310 nan 0.000 0.570 40 R N 1.705 122.489 120.500 0.473 0.000 2.698 40 R HA 0.077 4.416 4.340 -0.001 0.000 0.266 40 R C 0.132 176.481 176.300 0.081 0.000 1.026 40 R CA 0.392 56.639 56.100 0.245 0.000 1.102 40 R CB 0.279 30.713 30.300 0.224 0.000 0.978 40 R HN 0.487 nan 8.270 nan 0.000 0.436 41 T N 2.586 117.134 114.554 -0.010 0.000 2.875 41 T HA 0.324 4.673 4.350 -0.001 0.000 0.284 41 T C 1.081 175.812 174.700 0.051 0.000 0.995 41 T CA 0.090 62.213 62.100 0.039 0.000 1.060 41 T CB 1.545 70.435 68.868 0.036 0.000 0.967 41 T HN 0.743 nan 8.240 nan 0.000 0.476 42 A N 3.481 126.320 122.820 0.032 0.000 1.908 42 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 42 A C 2.064 179.643 177.584 -0.009 0.000 1.181 42 A CA 1.752 53.793 52.037 0.006 0.000 0.627 42 A CB -0.577 18.426 19.000 0.004 0.000 0.818 42 A HN 0.826 nan 8.150 nan 0.000 0.445 43 E N -1.255 118.953 120.200 0.014 0.000 2.097 43 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 43 E C 1.795 178.259 176.600 -0.226 0.000 1.000 43 E CA 1.517 57.889 56.400 -0.046 0.000 0.804 43 E CB -0.522 29.241 29.700 0.105 0.000 0.740 43 E HN 0.745 nan 8.360 nan 0.000 0.454 44 Y N 1.442 121.597 120.300 -0.242 0.000 2.109 44 Y HA -0.181 4.368 4.550 -0.001 0.000 0.285 44 Y C 2.217 178.056 175.900 -0.101 0.000 1.131 44 Y CA 1.877 59.852 58.100 -0.208 0.000 1.121 44 Y CB -0.591 37.896 38.460 0.045 0.000 0.987 44 Y HN -0.066 nan 8.280 nan 0.000 0.495 45 K N -0.008 120.277 120.400 -0.193 0.000 2.034 45 K HA -0.250 4.070 4.320 -0.001 0.000 0.214 45 K C 2.266 178.736 176.600 -0.218 0.000 1.051 45 K CA 1.897 58.020 56.287 -0.275 0.000 0.931 45 K CB -0.556 31.857 32.500 -0.144 0.000 0.715 45 K HN 0.374 nan 8.250 nan 0.000 0.446 46 A N 0.516 123.252 122.820 -0.140 0.000 1.858 46 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 46 A C 1.975 179.466 177.584 -0.155 0.000 1.190 46 A CA 1.700 53.665 52.037 -0.121 0.000 0.617 46 A CB -1.305 17.649 19.000 -0.077 0.000 0.827 46 A HN 0.755 nan 8.150 nan 0.000 0.443 47 W N 0.440 121.549 121.300 -0.319 0.000 2.315 47 W HA -0.226 4.434 4.660 -0.001 0.000 0.323 47 W C 1.755 178.138 176.519 -0.227 0.000 1.233 47 W CA 2.159 59.306 57.345 -0.330 0.000 1.267 47 W CB -0.677 28.385 29.460 -0.664 0.000 1.160 47 W HN 0.285 nan 8.180 nan 0.000 0.474 48 L N 0.390 121.274 121.223 -0.563 0.000 1.994 48 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 48 L C 2.416 178.925 176.870 -0.603 0.000 1.071 48 L CA 1.880 56.231 54.840 -0.815 0.000 0.745 48 L CB -1.649 40.089 42.059 -0.534 0.000 0.892 48 L HN 0.062 nan 8.230 nan 0.000 0.431 49 L N -0.024 120.958 121.223 -0.401 0.000 2.013 49 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 49 L C 2.559 179.310 176.870 -0.198 0.000 1.073 49 L CA 2.098 56.796 54.840 -0.236 0.000 0.753 49 L CB -2.075 39.911 42.059 -0.122 0.000 0.890 49 L HN 0.432 nan 8.230 nan 0.000 0.432 50 G N -0.789 107.870 108.800 -0.235 0.000 2.459 50 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 50 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 50 G C 1.723 176.495 174.900 -0.212 0.000 1.183 50 G CA 1.025 46.011 45.100 -0.189 0.000 0.776 50 G HN 0.390 nan 8.290 nan 0.000 0.552 51 L N -0.265 120.738 121.223 -0.367 0.000 2.042 51 L HA -0.007 4.333 4.340 -0.001 0.000 0.210 51 L C 2.542 179.358 176.870 -0.090 0.000 1.076 51 L CA 1.368 56.048 54.840 -0.266 0.000 0.749 51 L CB -0.316 41.405 42.059 -0.564 0.000 0.893 51 L HN 0.121 nan 8.230 nan 0.000 0.432 52 L N -0.386 120.715 121.223 -0.203 0.000 2.056 52 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 52 L C 2.724 179.597 176.870 0.004 0.000 1.078 52 L CA 1.714 56.482 54.840 -0.119 0.000 0.749 52 L CB -0.902 40.989 42.059 -0.281 0.000 0.901 52 L HN 0.291 nan 8.230 nan 0.000 0.433 53 R N -1.146 119.356 120.500 0.005 0.000 2.093 53 R HA -0.128 4.212 4.340 -0.001 0.000 0.224 53 R C 2.063 178.331 176.300 -0.053 0.000 1.101 53 R CA 0.880 56.974 56.100 -0.010 0.000 0.979 53 R CB -0.359 29.936 30.300 -0.008 0.000 0.877 53 R HN 0.462 nan 8.270 nan 0.000 0.441 54 Q N 0.650 120.398 119.800 -0.087 0.000 2.234 54 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 54 Q C 0.556 176.385 176.000 -0.285 0.000 0.980 54 Q CA 1.678 57.373 55.803 -0.180 0.000 0.869 54 Q CB 0.068 28.677 28.738 -0.215 0.000 0.912 54 Q HN 0.536 nan 8.270 nan 0.000 0.436 55 H N -1.328 117.703 119.070 -0.065 0.000 2.549 55 H HA 0.300 4.855 4.556 -0.001 0.000 0.279 55 H C 0.292 175.594 175.328 -0.043 0.000 1.018 55 H CA 0.388 56.408 56.048 -0.047 0.000 1.175 55 H CB 0.952 30.682 29.762 -0.053 0.000 1.485 55 H HN 0.434 nan 8.280 nan 0.000 0.543 56 G N 1.246 110.051 108.800 0.008 0.000 2.372 56 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.290 56 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.290 56 G C -0.183 174.662 174.900 -0.091 0.000 0.965 56 G CA 0.297 45.375 45.100 -0.038 0.000 1.263 56 G HN 0.428 nan 8.290 nan 0.000 0.498 57 C N 0.719 119.928 119.300 -0.152 0.000 2.365 57 C HA 0.772 5.231 4.460 -0.001 0.000 0.351 57 C C 1.172 175.997 174.990 -0.276 0.000 1.240 57 C CA -0.677 58.288 59.018 -0.088 0.000 2.062 57 C CB 1.198 28.933 27.740 -0.007 0.000 2.387 57 C HN 0.697 nan 8.230 nan 0.000 0.537 58 H N 0.052 119.259 119.070 0.229 0.000 2.916 58 H HA 0.179 4.734 4.556 -0.001 0.000 0.229 58 H C 0.203 175.681 175.328 0.250 0.000 0.917 58 H CA 0.145 56.330 56.048 0.228 0.000 1.048 58 H CB 0.366 30.175 29.762 0.079 0.000 1.417 58 H HN 0.528 nan 8.280 nan 0.000 0.445 59 R N 1.997 122.684 120.500 0.311 0.000 2.207 59 R HA 0.493 4.833 4.340 -0.001 0.000 0.334 59 R C -0.750 175.756 176.300 0.344 0.000 1.013 59 R CA -0.327 55.963 56.100 0.317 0.000 0.858 59 R CB 2.154 32.608 30.300 0.256 0.000 1.094 59 R HN -0.153 nan 8.270 nan 0.000 0.457 60 V N 4.297 124.377 119.914 0.277 0.000 2.715 60 V HA 0.423 4.542 4.120 -0.001 0.000 0.310 60 V C -0.746 175.338 176.094 -0.018 0.000 1.054 60 V CA -1.050 61.315 62.300 0.108 0.000 0.928 60 V CB 2.071 33.865 31.823 -0.049 0.000 1.007 60 V HN 0.489 nan 8.190 nan 0.000 0.437 61 L N 3.016 124.090 121.223 -0.248 0.000 2.356 61 L HA 0.695 5.035 4.340 -0.001 0.000 0.277 61 L C -0.893 175.864 176.870 -0.188 0.000 0.996 61 L CA -0.030 54.520 54.840 -0.483 0.000 0.822 61 L CB 1.626 42.991 42.059 -1.157 0.000 1.256 61 L HN 0.709 nan 8.230 nan 0.000 0.413 62 D N 3.584 123.946 120.400 -0.063 0.000 2.427 62 D HA 0.235 4.875 4.640 -0.001 0.000 0.226 62 D C 0.794 177.152 176.300 0.096 0.000 1.076 62 D CA -0.271 53.754 54.000 0.041 0.000 0.849 62 D CB 1.549 42.411 40.800 0.104 0.000 1.052 62 D HN 0.429 nan 8.370 nan 0.000 0.515 63 V N 1.904 121.906 119.914 0.146 0.000 3.541 63 V HA 0.375 4.494 4.120 -0.001 0.000 0.267 63 V C 1.087 177.452 176.094 0.451 0.000 1.213 63 V CA 0.640 63.118 62.300 0.298 0.000 1.149 63 V CB -0.372 31.674 31.823 0.371 0.000 0.822 63 V HN 0.529 nan 8.190 nan 0.000 0.462 64 A N -1.045 121.989 122.820 0.357 0.000 3.113 64 A HA 0.398 4.718 4.320 -0.001 0.000 0.307 64 A C 1.350 179.087 177.584 0.254 0.000 1.025 64 A CA 0.344 52.609 52.037 0.380 0.000 1.012 64 A CB -0.422 18.828 19.000 0.416 0.000 1.085 64 A HN 0.414 nan 8.150 nan 0.000 0.519 65 C N 0.037 119.466 119.300 0.216 0.000 2.336 65 C HA 0.113 4.572 4.460 -0.001 0.000 0.275 65 C C 2.310 177.417 174.990 0.196 0.000 1.175 65 C CA 2.507 61.646 59.018 0.202 0.000 1.771 65 C CB -1.114 26.730 27.740 0.174 0.000 2.030 65 C HN 1.910 nan 8.230 nan 0.000 0.442 66 G N -0.964 107.943 108.800 0.179 0.000 2.550 66 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.277 66 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.277 66 G C 0.853 175.856 174.900 0.172 0.000 1.190 66 G CA 1.489 46.691 45.100 0.170 0.000 0.971 66 G HN 1.398 nan 8.290 nan 0.000 0.559 67 T N -1.095 113.538 114.554 0.132 0.000 3.160 67 T HA 0.409 4.758 4.350 -0.001 0.000 0.257 67 T C 2.463 177.292 174.700 0.215 0.000 1.147 67 T CA 1.686 63.879 62.100 0.155 0.000 1.064 67 T CB -0.025 68.842 68.868 -0.002 0.000 0.949 67 T HN 2.784 nan 8.240 nan 0.000 0.526 68 G N 0.787 109.729 108.800 0.236 0.000 2.195 68 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.246 68 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.246 68 G C 1.107 176.142 174.900 0.225 0.000 0.984 68 G CA 0.486 45.798 45.100 0.353 0.000 0.633 68 G HN 1.128 nan 8.290 nan 0.000 0.525 69 V N -0.870 119.123 119.914 0.131 0.000 2.250 69 V HA -0.274 3.845 4.120 -0.001 0.000 0.253 69 V C 2.249 178.441 176.094 0.164 0.000 1.065 69 V CA 2.879 65.241 62.300 0.103 0.000 1.039 69 V CB -0.724 31.070 31.823 -0.048 0.000 0.647 69 V HN 0.366 nan 8.190 nan 0.000 0.446 70 D N 0.307 120.824 120.400 0.195 0.000 2.097 70 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 70 D C 2.477 178.786 176.300 0.015 0.000 0.984 70 D CA 1.904 56.004 54.000 0.168 0.000 0.826 70 D CB -0.213 40.706 40.800 0.198 0.000 0.973 70 D HN 0.548 nan 8.370 nan 0.000 0.460 71 S N 0.459 116.170 115.700 0.019 0.000 2.368 71 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 71 S C 2.205 176.548 174.600 -0.427 0.000 1.029 71 S CA 0.271 58.391 58.200 -0.133 0.000 0.988 71 S CB -0.094 63.164 63.200 0.097 0.000 0.838 71 S HN 0.203 nan 8.310 nan 0.000 0.462 72 I N 1.620 121.980 120.570 -0.349 0.000 2.151 72 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 72 I C 2.521 178.505 176.117 -0.222 0.000 1.080 72 I CA 1.514 62.595 61.300 -0.365 0.000 1.339 72 I CB -0.284 37.723 38.000 0.011 0.000 1.039 72 I HN 0.360 nan 8.210 nan 0.000 0.409 73 M N 0.314 119.849 119.600 -0.108 0.000 2.108 73 M HA -0.257 4.223 4.480 -0.001 0.000 0.261 73 M C 2.179 178.414 176.300 -0.109 0.000 1.066 73 M CA 1.953 57.208 55.300 -0.076 0.000 1.107 73 M CB -0.059 32.497 32.600 -0.073 0.000 1.356 73 M HN 0.214 nan 8.290 nan 0.000 0.406 74 L N -0.839 120.275 121.223 -0.183 0.000 2.109 74 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 74 L C 2.381 179.230 176.870 -0.036 0.000 1.086 74 L CA 0.463 55.225 54.840 -0.130 0.000 0.760 74 L CB -0.509 41.370 42.059 -0.300 0.000 0.910 74 L HN 0.170 nan 8.230 nan 0.000 0.437 75 V N -0.017 119.696 119.914 -0.336 0.000 2.427 75 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 75 V C 2.335 178.230 176.094 -0.332 0.000 1.051 75 V CA 1.668 63.676 62.300 -0.487 0.000 1.048 75 V CB -0.221 30.924 31.823 -1.131 0.000 0.666 75 V HN 0.441 nan 8.190 nan 0.000 0.456 76 E N -0.415 119.654 120.200 -0.219 0.000 2.150 76 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 76 E C 1.192 177.792 176.600 -0.001 0.000 0.985 76 E CA 0.710 57.098 56.400 -0.020 0.000 0.814 76 E CB 0.064 29.803 29.700 0.065 0.000 0.752 76 E HN 0.494 nan 8.360 nan 0.000 0.466 77 E N -0.260 119.959 120.200 0.031 0.000 2.336 77 E HA 0.090 4.440 4.350 -0.001 0.000 0.214 77 E C 0.696 177.223 176.600 -0.121 0.000 1.144 77 E CA 0.182 56.604 56.400 0.037 0.000 1.294 77 E CB 0.389 30.212 29.700 0.204 0.000 1.263 77 E HN 0.375 nan 8.360 nan 0.000 0.439 78 G N 0.833 109.566 108.800 -0.111 0.000 2.196 78 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.268 78 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.268 78 G C 0.258 175.043 174.900 -0.192 0.000 0.975 78 G CA 0.330 45.326 45.100 -0.174 0.000 0.648 78 G HN 0.307 nan 8.290 nan 0.000 0.538 79 F N 0.917 120.843 119.950 -0.040 0.000 2.450 79 F HA 0.524 5.050 4.527 -0.001 0.000 0.339 79 F C 1.324 177.120 175.800 -0.007 0.000 1.146 79 F CA 0.323 58.322 58.000 -0.002 0.000 1.267 79 F CB 1.212 40.181 39.000 -0.053 0.000 1.178 79 F HN -0.021 nan 8.300 nan 0.000 0.585 80 S N 2.114 117.964 115.700 0.251 0.000 2.642 80 S HA 0.375 4.845 4.470 -0.001 0.000 0.309 80 S C -0.821 173.911 174.600 0.219 0.000 1.125 80 S CA -0.604 57.709 58.200 0.187 0.000 1.055 80 S CB -0.183 63.126 63.200 0.182 0.000 1.157 80 S HN 0.475 nan 8.310 nan 0.000 0.513 81 V N 4.989 125.006 119.914 0.170 0.000 2.417 81 V HA 0.842 4.961 4.120 -0.001 0.000 0.291 81 V C -0.087 176.203 176.094 0.326 0.000 1.024 81 V CA -0.363 62.044 62.300 0.178 0.000 0.861 81 V CB 1.618 33.454 31.823 0.022 0.000 0.985 81 V HN 0.699 nan 8.190 nan 0.000 0.436 82 T N 3.806 118.523 114.554 0.272 0.000 2.779 82 T HA 0.663 5.013 4.350 -0.001 0.000 0.280 82 T C -0.211 174.599 174.700 0.185 0.000 0.987 82 T CA -0.320 61.933 62.100 0.256 0.000 0.966 82 T CB 1.150 70.163 68.868 0.241 0.000 0.933 82 T HN 0.884 nan 8.240 nan 0.000 0.442 83 S N 2.985 118.817 115.700 0.221 0.000 2.454 83 S HA 0.736 5.205 4.470 -0.001 0.000 0.306 83 S C -0.115 174.534 174.600 0.081 0.000 1.100 83 S CA -0.742 57.574 58.200 0.193 0.000 1.087 83 S CB 1.313 64.741 63.200 0.380 0.000 1.019 83 S HN 1.103 nan 8.310 nan 0.000 0.480 84 V N -0.052 119.914 119.914 0.086 0.000 2.962 84 V HA 0.885 5.005 4.120 -0.001 0.000 0.313 84 V C -1.195 174.947 176.094 0.080 0.000 1.099 84 V CA -0.697 61.640 62.300 0.062 0.000 0.971 84 V CB 2.239 34.098 31.823 0.060 0.000 1.028 84 V HN 0.755 nan 8.190 nan 0.000 0.430 85 D N 1.156 121.575 120.400 0.032 0.000 2.623 85 D HA 0.693 5.333 4.640 -0.001 0.000 0.241 85 D C 0.151 176.413 176.300 -0.064 0.000 1.241 85 D CA 0.118 54.119 54.000 0.002 0.000 0.788 85 D CB 2.598 43.429 40.800 0.050 0.000 1.413 85 D HN 0.877 nan 8.370 nan 0.000 0.429 86 A N 0.861 123.596 122.820 -0.141 0.000 2.308 86 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 86 A C 0.685 178.208 177.584 -0.101 0.000 1.216 86 A CA 0.201 52.148 52.037 -0.151 0.000 0.864 86 A CB 0.182 19.028 19.000 -0.256 0.000 0.902 86 A HN 0.182 nan 8.150 nan 0.000 0.499 87 S N 0.187 115.850 115.700 -0.062 0.000 2.420 87 S HA 0.308 4.777 4.470 -0.001 0.000 0.313 87 S C 0.089 174.693 174.600 0.007 0.000 1.079 87 S CA -0.646 57.538 58.200 -0.027 0.000 1.104 87 S CB 0.431 63.633 63.200 0.003 0.000 0.969 87 S HN 0.315 nan 8.310 nan 0.000 0.471 88 D N 4.062 124.455 120.400 -0.011 0.000 2.097 88 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 88 D C 1.612 177.922 176.300 0.017 0.000 0.984 88 D CA 1.166 55.160 54.000 -0.011 0.000 0.826 88 D CB 0.047 40.829 40.800 -0.030 0.000 0.973 88 D HN 0.607 nan 8.370 nan 0.000 0.460 89 K N -0.429 119.994 120.400 0.039 0.000 2.286 89 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 89 K C 1.973 178.727 176.600 0.258 0.000 1.045 89 K CA 0.968 57.320 56.287 0.109 0.000 0.935 89 K CB 0.113 32.669 32.500 0.094 0.000 0.737 89 K HN 0.168 nan 8.250 nan 0.000 0.460 90 M N -1.147 118.604 119.600 0.252 0.000 2.691 90 M HA -0.040 4.440 4.480 -0.001 0.000 0.261 90 M C 1.662 178.109 176.300 0.245 0.000 1.227 90 M CA 0.250 55.764 55.300 0.357 0.000 1.197 90 M CB -0.028 32.748 32.600 0.293 0.000 1.294 90 M HN 0.055 nan 8.290 nan 0.000 0.508 91 L N 1.765 123.061 121.223 0.122 0.000 2.081 91 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 91 L C 2.446 179.328 176.870 0.020 0.000 1.080 91 L CA 1.831 56.707 54.840 0.061 0.000 0.754 91 L CB -0.931 41.132 42.059 0.008 0.000 0.893 91 L HN 0.254 nan 8.230 nan 0.000 0.433 92 K N -1.294 119.086 120.400 -0.034 0.000 2.218 92 K HA -0.257 4.063 4.320 -0.001 0.000 0.205 92 K C 2.038 178.517 176.600 -0.202 0.000 1.046 92 K CA 1.736 57.928 56.287 -0.159 0.000 0.933 92 K CB -0.289 32.053 32.500 -0.263 0.000 0.728 92 K HN 0.354 nan 8.250 nan 0.000 0.454 93 Y N 0.063 120.384 120.300 0.034 0.000 2.395 93 Y HA 0.011 4.560 4.550 -0.001 0.000 0.293 93 Y C 2.385 178.331 175.900 0.076 0.000 1.123 93 Y CA 1.016 59.141 58.100 0.041 0.000 1.227 93 Y CB -0.196 38.276 38.460 0.020 0.000 1.012 93 Y HN 0.177 nan 8.280 nan 0.000 0.552 94 A N -0.662 122.282 122.820 0.207 0.000 1.935 94 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 94 A C 2.007 179.630 177.584 0.065 0.000 1.178 94 A CA 0.804 52.965 52.037 0.206 0.000 0.640 94 A CB -0.626 18.477 19.000 0.172 0.000 0.825 94 A HN 0.255 nan 8.150 nan 0.000 0.447 95 L N 0.387 121.598 121.223 -0.021 0.000 1.994 95 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 95 L C 2.359 179.271 176.870 0.069 0.000 1.071 95 L CA 2.323 57.133 54.840 -0.049 0.000 0.745 95 L CB -1.286 40.728 42.059 -0.075 0.000 0.892 95 L HN 0.496 nan 8.230 nan 0.000 0.431 96 K N -0.132 120.306 120.400 0.064 0.000 2.020 96 K HA -0.288 4.031 4.320 -0.001 0.000 0.212 96 K C 2.043 178.770 176.600 0.212 0.000 1.050 96 K CA 2.060 58.417 56.287 0.117 0.000 0.929 96 K CB -0.026 32.509 32.500 0.058 0.000 0.714 96 K HN 0.172 nan 8.250 nan 0.000 0.443 97 E N 0.713 121.047 120.200 0.223 0.000 2.118 97 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 97 E C 2.011 178.803 176.600 0.320 0.000 0.992 97 E CA 1.492 58.046 56.400 0.258 0.000 0.804 97 E CB -0.094 29.805 29.700 0.331 0.000 0.741 97 E HN 0.264 nan 8.360 nan 0.000 0.458 98 R N -0.548 120.196 120.500 0.405 0.000 2.075 98 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 98 R C 2.315 178.818 176.300 0.338 0.000 1.126 98 R CA 1.521 57.916 56.100 0.493 0.000 0.963 98 R CB -0.648 29.825 30.300 0.288 0.000 0.858 98 R HN 0.474 nan 8.270 nan 0.000 0.435 99 W N 1.801 123.163 121.300 0.103 0.000 2.354 99 W HA -0.199 4.461 4.660 -0.001 0.000 0.315 99 W C 1.205 177.748 176.519 0.040 0.000 1.206 99 W CA 1.336 58.716 57.345 0.059 0.000 1.290 99 W CB -0.451 29.024 29.460 0.025 0.000 1.152 99 W HN 0.181 nan 8.180 nan 0.000 0.489 100 N N 0.631 119.397 118.700 0.110 0.000 2.334 100 N HA -0.177 4.563 4.740 -0.001 0.000 0.187 100 N C 1.180 176.600 175.510 -0.150 0.000 1.016 100 N CA 1.413 54.444 53.050 -0.031 0.000 0.879 100 N CB -0.332 38.181 38.487 0.045 0.000 0.965 100 N HN 0.369 nan 8.380 nan 0.000 0.438 101 R N 0.352 120.757 120.500 -0.158 0.000 2.543 101 R HA 0.174 4.514 4.340 -0.001 0.000 0.323 101 R C 1.490 177.721 176.300 -0.116 0.000 1.002 101 R CA -0.218 55.726 56.100 -0.260 0.000 1.106 101 R CB 0.407 30.302 30.300 -0.675 0.000 1.280 101 R HN 0.180 nan 8.270 nan 0.000 0.549 102 R N 0.848 121.279 120.500 -0.116 0.000 2.355 102 R HA -0.106 4.233 4.340 -0.001 0.000 0.219 102 R C 0.666 176.922 176.300 -0.072 0.000 1.107 102 R CA 1.285 57.345 56.100 -0.066 0.000 1.021 102 R CB 0.036 30.175 30.300 -0.267 0.000 0.852 102 R HN -0.125 nan 8.270 nan 0.000 0.475 103 K N 1.125 121.460 120.400 -0.108 0.000 2.365 103 K HA 0.084 4.403 4.320 -0.001 0.000 0.197 103 K C -0.160 176.434 176.600 -0.010 0.000 1.042 103 K CA 0.593 56.835 56.287 -0.076 0.000 0.987 103 K CB 0.371 32.809 32.500 -0.104 0.000 0.779 103 K HN 0.387 nan 8.250 nan 0.000 0.484 104 E N 1.428 121.648 120.200 0.034 0.000 2.152 104 E HA 0.049 4.399 4.350 -0.001 0.000 0.285 104 E C -1.863 174.826 176.600 0.149 0.000 1.043 104 E CA -1.853 54.603 56.400 0.094 0.000 0.839 104 E CB 0.897 30.682 29.700 0.142 0.000 1.069 104 E HN -0.042 nan 8.360 nan 0.000 0.399 105 P HA -0.358 nan 4.420 nan 0.000 0.219 105 P C 1.040 178.400 177.300 0.100 0.000 1.153 105 P CA 1.739 64.887 63.100 0.080 0.000 0.865 105 P CB 0.213 31.942 31.700 0.047 0.000 0.788 106 A N -1.085 121.802 122.820 0.111 0.000 1.877 106 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 106 A C 2.025 179.621 177.584 0.019 0.000 1.186 106 A CA 1.381 53.441 52.037 0.038 0.000 0.620 106 A CB -1.677 17.319 19.000 -0.007 0.000 0.822 106 A HN 0.101 nan 8.150 nan 0.000 0.443 107 F N -0.146 119.860 119.950 0.093 0.000 2.604 107 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 107 F C 1.861 177.786 175.800 0.209 0.000 1.131 107 F CA 1.313 59.425 58.000 0.187 0.000 1.457 107 F CB -0.195 38.898 39.000 0.155 0.000 1.095 107 F HN 0.349 nan 8.300 nan 0.000 0.574 108 D N -0.203 120.351 120.400 0.256 0.000 2.249 108 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 108 D C 1.601 177.998 176.300 0.163 0.000 0.962 108 D CA 0.923 55.031 54.000 0.179 0.000 0.860 108 D CB 0.135 41.002 40.800 0.112 0.000 0.955 108 D HN -0.060 nan 8.370 nan 0.000 0.505 109 K N -0.630 119.862 120.400 0.154 0.000 2.410 109 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 109 K C -0.734 175.992 176.600 0.211 0.000 1.023 109 K CA -0.361 56.011 56.287 0.141 0.000 1.149 109 K CB 0.137 32.695 32.500 0.096 0.000 0.859 109 K HN 0.180 nan 8.250 nan 0.000 0.514 110 W N 1.737 123.042 121.300 0.009 0.000 2.387 110 W HA 0.251 4.910 4.660 -0.001 0.000 0.310 110 W C -0.898 175.649 176.519 0.047 0.000 1.181 110 W CA -1.246 56.097 57.345 -0.004 0.000 1.333 110 W CB 0.286 29.701 29.460 -0.074 0.000 1.286 110 W HN -0.348 nan 8.180 nan 0.000 0.455 111 V N 9.312 129.328 119.914 0.171 0.000 2.406 111 V HA 0.261 4.380 4.120 -0.001 0.000 0.272 111 V C 0.274 176.240 176.094 -0.212 0.000 1.043 111 V CA -0.501 61.786 62.300 -0.022 0.000 0.915 111 V CB 0.731 32.610 31.823 0.092 0.000 0.988 111 V HN 0.308 nan 8.190 nan 0.000 0.466 112 I N 4.558 124.928 120.570 -0.332 0.000 2.420 112 I HA 0.505 4.675 4.170 -0.001 0.000 0.282 112 I C -0.187 175.840 176.117 -0.151 0.000 1.019 112 I CA -0.287 60.810 61.300 -0.337 0.000 1.130 112 I CB 1.687 39.357 38.000 -0.550 0.000 1.262 112 I HN 0.543 nan 8.210 nan 0.000 0.454 113 E N 4.491 124.650 120.200 -0.068 0.000 2.355 113 E HA 0.501 4.850 4.350 -0.001 0.000 0.261 113 E C -1.138 175.450 176.600 -0.020 0.000 0.943 113 E CA -0.675 55.707 56.400 -0.030 0.000 0.806 113 E CB 1.554 31.259 29.700 0.009 0.000 1.286 113 E HN 0.384 nan 8.360 nan 0.000 0.424 114 E N 0.089 120.280 120.200 -0.015 0.000 2.175 114 E HA 0.722 5.072 4.350 -0.001 0.000 0.278 114 E C -1.228 175.368 176.600 -0.007 0.000 0.969 114 E CA -0.743 55.645 56.400 -0.018 0.000 0.796 114 E CB 1.745 31.429 29.700 -0.027 0.000 1.104 114 E HN 0.445 nan 8.360 nan 0.000 0.395 115 A N 3.540 126.350 122.820 -0.017 0.000 2.608 115 A HA 0.541 4.861 4.320 -0.001 0.000 0.292 115 A C -1.523 176.024 177.584 -0.061 0.000 1.066 115 A CA -0.811 51.222 52.037 -0.006 0.000 0.676 115 A CB 1.568 20.593 19.000 0.042 0.000 1.277 115 A HN 0.662 nan 8.150 nan 0.000 0.413 116 N N 0.507 119.182 118.700 -0.042 0.000 2.354 116 N HA 0.416 5.156 4.740 -0.001 0.000 0.287 116 N C 0.483 176.021 175.510 0.047 0.000 1.016 116 N CA -0.769 52.218 53.050 -0.105 0.000 0.871 116 N CB 0.721 39.166 38.487 -0.070 0.000 1.299 116 N HN 0.655 nan 8.380 nan 0.000 0.482 117 W N 2.507 123.851 121.300 0.073 0.000 2.305 117 W HA -0.177 4.482 4.660 -0.001 0.000 0.308 117 W C 1.428 177.993 176.519 0.077 0.000 1.226 117 W CA 0.169 57.570 57.345 0.094 0.000 1.253 117 W CB -0.786 28.762 29.460 0.147 0.000 1.146 117 W HN 0.564 nan 8.180 nan 0.000 0.507 118 L N 0.084 121.465 121.223 0.264 0.000 2.127 118 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 118 L C 1.972 178.913 176.870 0.118 0.000 1.089 118 L CA 2.457 57.397 54.840 0.168 0.000 0.757 118 L CB -1.952 40.168 42.059 0.102 0.000 0.899 118 L HN 0.123 nan 8.230 nan 0.000 0.434 119 T N -5.877 108.740 114.554 0.105 0.000 3.288 119 T HA 0.141 4.491 4.350 -0.001 0.000 0.293 119 T C 1.430 176.184 174.700 0.090 0.000 1.008 119 T CA -0.280 61.867 62.100 0.078 0.000 0.929 119 T CB -0.164 68.733 68.868 0.048 0.000 1.152 119 T HN -0.041 nan 8.240 nan 0.000 0.517 120 L N 3.386 124.689 121.223 0.132 0.000 2.064 120 L HA -0.197 4.143 4.340 -0.001 0.000 0.216 120 L C 2.353 179.291 176.870 0.113 0.000 1.077 120 L CA 2.615 57.541 54.840 0.144 0.000 0.766 120 L CB -0.495 41.684 42.059 0.200 0.000 0.890 120 L HN 0.532 nan 8.230 nan 0.000 0.435 121 D N -1.156 119.301 120.400 0.095 0.000 2.221 121 D HA -0.279 4.361 4.640 -0.001 0.000 0.204 121 D C 1.915 178.257 176.300 0.071 0.000 0.982 121 D CA 1.559 55.607 54.000 0.080 0.000 0.857 121 D CB -0.235 40.601 40.800 0.060 0.000 0.934 121 D HN 0.413 nan 8.370 nan 0.000 0.475 122 K N -0.235 120.203 120.400 0.064 0.000 2.262 122 K HA -0.015 4.304 4.320 -0.001 0.000 0.200 122 K C 1.344 177.975 176.600 0.052 0.000 1.049 122 K CA 0.714 57.031 56.287 0.051 0.000 0.979 122 K CB 0.422 32.947 32.500 0.041 0.000 0.773 122 K HN 0.026 nan 8.250 nan 0.000 0.474 123 D N -0.291 120.147 120.400 0.062 0.000 2.240 123 D HA -0.011 4.628 4.640 -0.001 0.000 0.206 123 D C 0.034 176.379 176.300 0.075 0.000 0.963 123 D CA 0.606 54.641 54.000 0.058 0.000 0.863 123 D CB 0.564 41.396 40.800 0.053 0.000 0.973 123 D HN -0.124 nan 8.370 nan 0.000 0.501 124 V N 2.496 122.471 119.914 0.101 0.000 2.487 124 V HA 0.308 4.427 4.120 -0.001 0.000 0.298 124 V C -2.457 173.727 176.094 0.149 0.000 1.028 124 V CA -1.620 60.764 62.300 0.140 0.000 0.860 124 V CB 1.991 33.921 31.823 0.179 0.000 0.991 124 V HN -0.104 nan 8.190 nan 0.000 0.427 125 P HA 0.359 nan 4.420 nan 0.000 0.266 125 P C 0.561 177.911 177.300 0.084 0.000 1.586 125 P CA -0.254 62.900 63.100 0.091 0.000 1.088 125 P CB 1.219 32.955 31.700 0.060 0.000 1.584 126 A N 3.170 126.051 122.820 0.102 0.000 1.969 126 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 126 A C 1.778 179.278 177.584 -0.141 0.000 1.169 126 A CA 1.742 53.794 52.037 0.025 0.000 0.635 126 A CB -1.350 17.731 19.000 0.135 0.000 0.810 126 A HN 0.588 nan 8.150 nan 0.000 0.445 127 G N -0.736 108.030 108.800 -0.057 0.000 3.274 127 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.313 127 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.313 127 G C 0.505 175.372 174.900 -0.055 0.000 1.295 127 G CA 0.907 45.968 45.100 -0.065 0.000 1.004 127 G HN 0.467 nan 8.290 nan 0.000 0.614 128 D N 2.055 122.403 120.400 -0.087 0.000 2.431 128 D HA 0.495 5.135 4.640 -0.001 0.000 0.213 128 D C 0.835 177.107 176.300 -0.047 0.000 1.130 128 D CA 1.900 55.870 54.000 -0.050 0.000 0.834 128 D CB 0.590 41.366 40.800 -0.041 0.000 0.985 128 D HN 1.625 nan 8.370 nan 0.000 0.504 129 G N -0.010 108.731 108.800 -0.098 0.000 2.690 129 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.686 129 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.686 129 G C -0.660 174.173 174.900 -0.112 0.000 1.277 129 G CA -1.080 44.004 45.100 -0.027 0.000 0.799 129 G HN 0.050 nan 8.290 nan 0.000 0.613 130 F N 0.272 120.259 119.950 0.060 0.000 2.378 130 F HA 0.485 5.011 4.527 -0.001 0.000 0.325 130 F C 1.580 177.416 175.800 0.060 0.000 1.097 130 F CA -0.312 57.727 58.000 0.065 0.000 1.079 130 F CB 1.018 40.058 39.000 0.067 0.000 1.240 130 F HN 0.435 nan 8.300 nan 0.000 0.519 131 D N 0.665 121.217 120.400 0.253 0.000 2.117 131 D HA 0.070 4.709 4.640 -0.001 0.000 0.198 131 D C 0.364 176.733 176.300 0.115 0.000 0.982 131 D CA 1.293 55.385 54.000 0.153 0.000 0.828 131 D CB -0.014 40.868 40.800 0.137 0.000 0.967 131 D HN 0.423 nan 8.370 nan 0.000 0.464 132 A N -0.393 122.497 122.820 0.117 0.000 2.498 132 A HA 0.636 4.955 4.320 -0.001 0.000 0.298 132 A C -1.234 176.371 177.584 0.036 0.000 1.075 132 A CA -0.555 51.504 52.037 0.036 0.000 0.714 132 A CB 2.032 21.002 19.000 -0.051 0.000 1.299 132 A HN -0.100 nan 8.150 nan 0.000 0.407 133 V N 2.580 122.504 119.914 0.017 0.000 2.577 133 V HA 0.570 4.689 4.120 -0.001 0.000 0.303 133 V C -0.429 175.667 176.094 0.003 0.000 1.042 133 V CA -0.277 62.015 62.300 -0.014 0.000 0.872 133 V CB 1.391 33.224 31.823 0.016 0.000 0.998 133 V HN 0.938 nan 8.190 nan 0.000 0.423 134 I N 1.230 121.799 120.570 -0.001 0.000 2.740 134 I HA 0.827 4.997 4.170 -0.001 0.000 0.303 134 I C -0.526 175.633 176.117 0.069 0.000 1.044 134 I CA -0.481 60.843 61.300 0.041 0.000 1.064 134 I CB 2.212 40.233 38.000 0.036 0.000 1.249 134 I HN 0.652 nan 8.210 nan 0.000 0.433 135 C N 6.889 126.242 119.300 0.088 0.000 3.392 135 C HA 0.527 4.986 4.460 -0.001 0.000 0.217 135 C C -0.673 174.377 174.990 0.099 0.000 1.222 135 C CA -0.328 58.753 59.018 0.105 0.000 1.200 135 C CB -0.714 27.043 27.740 0.029 0.000 1.818 135 C HN 0.701 nan 8.230 nan 0.000 0.586 136 L N 1.534 122.800 121.223 0.071 0.000 2.448 136 L HA 0.797 5.136 4.340 -0.001 0.000 0.258 136 L C 1.539 178.326 176.870 -0.138 0.000 1.104 136 L CA 1.376 56.176 54.840 -0.065 0.000 0.800 136 L CB 0.472 42.446 42.059 -0.141 0.000 1.241 136 L HN 0.768 nan 8.230 nan 0.000 0.472 137 G N 1.205 109.768 108.800 -0.395 0.000 2.141 137 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.231 137 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.231 137 G C 0.605 175.599 174.900 0.158 0.000 0.984 137 G CA 0.635 45.627 45.100 -0.179 0.000 0.660 137 G HN 0.914 nan 8.290 nan 0.000 0.525 138 N N -1.136 117.691 118.700 0.212 0.000 2.747 138 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 138 N C 1.192 176.792 175.510 0.150 0.000 1.107 138 N CA 1.900 55.118 53.050 0.280 0.000 0.707 138 N CB -1.303 37.411 38.487 0.379 0.000 1.054 138 N HN 0.577 nan 8.380 nan 0.000 0.555 139 S N -1.152 114.614 115.700 0.109 0.000 2.428 139 S HA 0.050 4.520 4.470 -0.001 0.000 0.230 139 S C 1.208 175.946 174.600 0.229 0.000 1.014 139 S CA 0.708 58.928 58.200 0.033 0.000 0.957 139 S CB -0.230 63.156 63.200 0.310 0.000 0.784 139 S HN 0.504 nan 8.310 nan 0.000 0.499 140 F N 2.664 122.665 119.950 0.085 0.000 2.216 140 F HA -0.035 4.492 4.527 -0.001 0.000 0.300 140 F C 2.195 178.127 175.800 0.220 0.000 1.085 140 F CA 0.804 58.812 58.000 0.013 0.000 1.326 140 F CB -0.547 38.349 39.000 -0.173 0.000 1.027 140 F HN 0.196 nan 8.300 nan 0.000 0.497 141 A N -0.728 122.267 122.820 0.292 0.000 2.084 141 A HA -0.261 4.059 4.320 -0.001 0.000 0.221 141 A C 1.861 179.656 177.584 0.352 0.000 1.161 141 A CA 2.002 54.278 52.037 0.398 0.000 0.653 141 A CB -1.385 17.936 19.000 0.534 0.000 0.802 141 A HN 0.692 nan 8.150 nan 0.000 0.457 142 H N -2.021 117.218 119.070 0.281 0.000 2.389 142 H HA 0.019 4.574 4.556 -0.001 0.000 0.299 142 H C 0.526 175.901 175.328 0.079 0.000 1.081 142 H CA 0.244 56.375 56.048 0.138 0.000 1.345 142 H CB -0.007 29.848 29.762 0.155 0.000 1.393 142 H HN 0.417 nan 8.280 nan 0.000 0.520 143 L N 4.043 125.392 121.223 0.211 0.000 2.530 143 L HA 0.118 4.457 4.340 -0.001 0.000 0.273 143 L C -2.233 174.748 176.870 0.185 0.000 1.141 143 L CA -1.880 53.039 54.840 0.132 0.000 0.905 143 L CB 0.361 42.469 42.059 0.081 0.000 1.202 143 L HN -0.070 nan 8.230 nan 0.000 0.473 144 P HA 0.146 nan 4.420 nan 0.000 0.276 144 P C -1.281 175.965 177.300 -0.091 0.000 1.261 144 P CA -0.466 62.671 63.100 0.062 0.000 0.800 144 P CB 0.714 32.421 31.700 0.011 0.000 1.066 145 D N -0.514 119.752 120.400 -0.225 0.000 2.485 145 D HA 0.218 4.858 4.640 -0.001 0.000 0.229 145 D C 0.707 176.962 176.300 -0.075 0.000 1.101 145 D CA -0.172 53.607 54.000 -0.368 0.000 0.906 145 D CB 0.038 40.547 40.800 -0.485 0.000 1.019 145 D HN 0.023 nan 8.370 nan 0.000 0.516 146 S N 2.472 118.126 115.700 -0.077 0.000 2.425 146 S HA -0.018 4.452 4.470 -0.001 0.000 0.225 146 S C 1.663 176.260 174.600 -0.005 0.000 1.024 146 S CA 0.400 58.596 58.200 -0.007 0.000 0.951 146 S CB 0.249 63.436 63.200 -0.021 0.000 0.796 146 S HN 0.427 nan 8.310 nan 0.000 0.498 147 K N 0.144 120.520 120.400 -0.041 0.000 2.418 147 K HA 0.095 4.414 4.320 -0.001 0.000 0.195 147 K C 1.526 178.112 176.600 -0.022 0.000 1.035 147 K CA 0.601 56.868 56.287 -0.033 0.000 1.003 147 K CB 0.095 32.568 32.500 -0.045 0.000 0.793 147 K HN 0.453 nan 8.250 nan 0.000 0.494 148 G N 2.010 110.804 108.800 -0.009 0.000 2.420 148 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.221 148 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.221 148 G C -0.315 174.584 174.900 -0.001 0.000 1.117 148 G CA 0.255 45.361 45.100 0.011 0.000 0.657 148 G HN 0.497 nan 8.290 nan 0.000 0.512 149 D N 1.755 122.137 120.400 -0.029 0.000 2.232 149 D HA 0.400 5.040 4.640 -0.001 0.000 0.242 149 D C 0.730 176.980 176.300 -0.084 0.000 1.093 149 D CA -0.573 53.409 54.000 -0.030 0.000 0.845 149 D CB 0.698 41.487 40.800 -0.020 0.000 1.124 149 D HN 0.512 nan 8.370 nan 0.000 0.467 150 Q N 1.806 121.551 119.800 -0.091 0.000 2.216 150 Q HA -0.002 4.337 4.340 -0.001 0.000 0.175 150 Q C 0.861 176.806 176.000 -0.092 0.000 0.816 150 Q CA -0.089 55.601 55.803 -0.187 0.000 1.016 150 Q CB -0.660 28.047 28.738 -0.052 0.000 1.400 150 Q HN 0.519 nan 8.270 nan 0.000 0.373 151 S N 0.772 116.421 115.700 -0.084 0.000 2.343 151 S HA -0.233 4.236 4.470 -0.001 0.000 0.219 151 S C 1.567 176.164 174.600 -0.005 0.000 1.033 151 S CA 1.135 59.317 58.200 -0.030 0.000 1.014 151 S CB -0.147 63.036 63.200 -0.029 0.000 0.915 151 S HN 0.516 nan 8.310 nan 0.000 0.435 152 E N 0.704 120.876 120.200 -0.046 0.000 2.097 152 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 152 E C 2.186 178.884 176.600 0.162 0.000 1.000 152 E CA 1.472 57.886 56.400 0.022 0.000 0.804 152 E CB -0.283 29.398 29.700 -0.032 0.000 0.740 152 E HN 0.537 nan 8.360 nan 0.000 0.454 153 H N 0.384 119.496 119.070 0.069 0.000 2.352 153 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 153 H C 2.127 177.585 175.328 0.216 0.000 1.097 153 H CA 1.229 57.409 56.048 0.220 0.000 1.311 153 H CB -0.141 29.739 29.762 0.198 0.000 1.377 153 H HN 0.089 nan 8.280 nan 0.000 0.504 154 R N -0.333 120.295 120.500 0.213 0.000 2.066 154 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 154 R C 2.369 178.715 176.300 0.077 0.000 1.131 154 R CA 1.090 57.246 56.100 0.093 0.000 0.955 154 R CB -0.516 29.811 30.300 0.045 0.000 0.851 154 R HN 0.155 nan 8.270 nan 0.000 0.432 155 L N 0.966 122.245 121.223 0.094 0.000 1.989 155 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 155 L C 2.308 179.252 176.870 0.123 0.000 1.071 155 L CA 2.149 57.040 54.840 0.085 0.000 0.749 155 L CB -0.759 41.350 42.059 0.084 0.000 0.890 155 L HN 0.163 nan 8.230 nan 0.000 0.431 156 A N -0.625 122.327 122.820 0.220 0.000 1.884 156 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 156 A C 2.181 179.855 177.584 0.150 0.000 1.197 156 A CA 2.244 54.468 52.037 0.312 0.000 0.637 156 A CB -1.173 18.140 19.000 0.522 0.000 0.827 156 A HN 0.444 nan 8.150 nan 0.000 0.450 157 L N -0.280 120.983 121.223 0.066 0.000 2.265 157 L HA -0.105 4.235 4.340 -0.001 0.000 0.215 157 L C 2.265 179.019 176.870 -0.193 0.000 1.117 157 L CA 2.068 56.795 54.840 -0.188 0.000 0.782 157 L CB -0.814 41.062 42.059 -0.306 0.000 0.914 157 L HN 0.553 nan 8.230 nan 0.000 0.441 158 K N -0.412 119.925 120.400 -0.105 0.000 2.005 158 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 158 K C 1.819 178.351 176.600 -0.112 0.000 1.044 158 K CA 1.475 57.685 56.287 -0.128 0.000 0.942 158 K CB -0.017 32.448 32.500 -0.059 0.000 0.727 158 K HN 0.373 nan 8.250 nan 0.000 0.439 159 N N 0.778 119.462 118.700 -0.027 0.000 2.061 159 N HA -0.188 4.552 4.740 -0.001 0.000 0.193 159 N C 1.958 177.464 175.510 -0.007 0.000 1.030 159 N CA 1.663 54.722 53.050 0.015 0.000 0.856 159 N CB -0.175 38.365 38.487 0.090 0.000 1.023 159 N HN 0.164 nan 8.380 nan 0.000 0.424 160 I N 1.014 121.562 120.570 -0.036 0.000 2.208 160 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 160 I C 2.467 178.511 176.117 -0.122 0.000 1.097 160 I CA 0.952 62.209 61.300 -0.071 0.000 1.363 160 I CB -0.367 37.534 38.000 -0.166 0.000 1.051 160 I HN 0.208 nan 8.210 nan 0.000 0.413 161 A N 0.476 123.133 122.820 -0.272 0.000 1.930 161 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 161 A C 2.449 179.881 177.584 -0.253 0.000 1.175 161 A CA 1.951 53.691 52.037 -0.495 0.000 0.627 161 A CB -0.820 17.517 19.000 -1.106 0.000 0.815 161 A HN 0.519 nan 8.150 nan 0.000 0.443 162 S N -0.814 114.793 115.700 -0.155 0.000 2.500 162 S HA -0.103 4.367 4.470 -0.001 0.000 0.239 162 S C 1.665 176.292 174.600 0.045 0.000 0.989 162 S CA 1.433 59.605 58.200 -0.047 0.000 0.951 162 S CB -0.455 62.729 63.200 -0.026 0.000 0.759 162 S HN 0.394 nan 8.310 nan 0.000 0.523 163 M N 1.506 121.155 119.600 0.081 0.000 2.558 163 M HA 0.225 4.705 4.480 -0.001 0.000 0.255 163 M C 0.171 176.631 176.300 0.267 0.000 1.113 163 M CA 0.276 55.705 55.300 0.214 0.000 1.097 163 M CB -0.605 32.118 32.600 0.205 0.000 1.426 163 M HN 0.123 nan 8.290 nan 0.000 0.488 164 V N 3.082 123.098 119.914 0.169 0.000 2.455 164 V HA 0.125 4.245 4.120 -0.001 0.000 0.273 164 V C 0.610 176.798 176.094 0.158 0.000 1.045 164 V CA -0.773 61.641 62.300 0.191 0.000 0.976 164 V CB 0.017 31.977 31.823 0.227 0.000 0.993 164 V HN 0.460 nan 8.190 nan 0.000 0.475 165 R N 5.514 126.099 120.500 0.142 0.000 2.641 165 R HA 0.433 4.772 4.340 -0.001 0.000 0.269 165 R C -2.734 173.625 176.300 0.099 0.000 1.074 165 R CA -1.548 54.608 56.100 0.095 0.000 1.133 165 R CB -0.484 29.855 30.300 0.066 0.000 1.029 165 R HN 0.364 nan 8.270 nan 0.000 0.488 166 P HA 0.018 nan 4.420 nan 0.000 0.265 166 P C 0.503 177.844 177.300 0.067 0.000 1.187 166 P CA 1.222 64.369 63.100 0.079 0.000 0.766 166 P CB 0.719 32.456 31.700 0.062 0.000 0.820 167 G N 1.333 110.169 108.800 0.060 0.000 2.184 167 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.264 167 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.264 167 G C 0.639 175.568 174.900 0.048 0.000 0.975 167 G CA 0.012 45.143 45.100 0.051 0.000 0.642 167 G HN 0.900 nan 8.290 nan 0.000 0.536 168 G N -1.106 107.729 108.800 0.060 0.000 2.557 168 G HA2 0.679 4.639 3.960 -0.001 0.000 0.292 168 G HA3 0.679 4.639 3.960 -0.001 0.000 0.292 168 G C -0.411 174.499 174.900 0.016 0.000 1.237 168 G CA -0.550 44.584 45.100 0.056 0.000 0.978 168 G HN 0.462 nan 8.290 nan 0.000 0.498 169 L N -1.117 120.105 121.223 -0.003 0.000 2.304 169 L HA 0.757 5.097 4.340 -0.001 0.000 0.268 169 L C -0.549 176.349 176.870 0.045 0.000 1.010 169 L CA -0.939 53.871 54.840 -0.049 0.000 0.813 169 L CB 1.834 43.802 42.059 -0.152 0.000 1.315 169 L HN 0.431 nan 8.230 nan 0.000 0.445 170 L N 1.323 122.575 121.223 0.049 0.000 2.541 170 L HA 0.602 4.941 4.340 -0.001 0.000 0.266 170 L C -1.600 175.328 176.870 0.096 0.000 0.966 170 L CA -0.190 54.725 54.840 0.125 0.000 0.871 170 L CB 1.715 43.967 42.059 0.323 0.000 1.232 170 L HN 0.203 nan 8.230 nan 0.000 0.408 171 V N 6.366 126.337 119.914 0.094 0.000 2.370 171 V HA 0.622 4.742 4.120 -0.001 0.000 0.283 171 V C -0.213 175.976 176.094 0.158 0.000 1.023 171 V CA -0.370 62.023 62.300 0.154 0.000 0.857 171 V CB 1.489 33.422 31.823 0.183 0.000 0.985 171 V HN 0.739 nan 8.190 nan 0.000 0.443 172 I N 4.698 125.380 120.570 0.187 0.000 2.644 172 I HA 0.588 4.758 4.170 -0.001 0.000 0.291 172 I C -1.541 174.677 176.117 0.169 0.000 1.180 172 I CA -0.254 61.133 61.300 0.145 0.000 1.040 172 I CB 2.253 40.305 38.000 0.087 0.000 1.255 172 I HN 0.811 nan 8.210 nan 0.000 0.422 173 D N 5.928 126.393 120.400 0.107 0.000 2.553 173 D HA 0.600 5.240 4.640 -0.001 0.000 0.249 173 D C -1.230 175.076 176.300 0.010 0.000 1.062 173 D CA -0.153 53.884 54.000 0.062 0.000 1.085 173 D CB 1.363 42.245 40.800 0.138 0.000 1.350 173 D HN 0.664 nan 8.370 nan 0.000 0.575 174 H N -2.814 116.280 119.070 0.041 0.000 3.042 174 H HA 0.470 5.026 4.556 -0.001 0.000 0.346 174 H C -0.846 174.513 175.328 0.051 0.000 1.294 174 H CA -0.986 55.080 56.048 0.030 0.000 1.141 174 H CB 1.316 30.946 29.762 -0.219 0.000 1.872 174 H HN 0.429 nan 8.280 nan 0.000 0.541 175 R N 0.477 121.040 120.500 0.104 0.000 2.652 175 R HA 0.064 4.403 4.340 -0.001 0.000 0.271 175 R C 0.208 176.353 176.300 -0.258 0.000 1.129 175 R CA -0.384 55.432 56.100 -0.474 0.000 1.200 175 R CB 0.442 30.200 30.300 -0.903 0.000 1.146 175 R HN 0.756 nan 8.270 nan 0.000 0.581 176 N N 1.255 119.680 118.700 -0.458 0.000 2.819 176 N HA -0.037 4.703 4.740 -0.001 0.000 0.284 176 N C -0.003 175.405 175.510 -0.169 0.000 1.196 176 N CA -0.135 52.831 53.050 -0.140 0.000 1.114 176 N CB 0.239 38.516 38.487 -0.350 0.000 1.437 176 N HN 0.469 nan 8.380 nan 0.000 0.518 177 Y N 0.964 121.337 120.300 0.122 0.000 2.373 177 Y HA -0.131 4.418 4.550 -0.001 0.000 0.293 177 Y C 1.885 177.819 175.900 0.057 0.000 1.129 177 Y CA 0.710 58.834 58.100 0.040 0.000 1.226 177 Y CB 0.070 38.520 38.460 -0.016 0.000 1.000 177 Y HN 0.517 nan 8.280 nan 0.000 0.549 178 D N -0.813 119.720 120.400 0.220 0.000 2.106 178 D HA -0.291 4.349 4.640 -0.001 0.000 0.191 178 D C 1.861 178.236 176.300 0.126 0.000 0.997 178 D CA 1.915 56.009 54.000 0.155 0.000 0.834 178 D CB -0.646 40.255 40.800 0.169 0.000 0.956 178 D HN 0.403 nan 8.370 nan 0.000 0.448 179 Y N 1.538 121.849 120.300 0.019 0.000 2.181 179 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 179 Y C 2.300 178.168 175.900 -0.053 0.000 1.146 179 Y CA 0.965 59.045 58.100 -0.034 0.000 1.164 179 Y CB -0.370 38.036 38.460 -0.091 0.000 0.982 179 Y HN -0.112 nan 8.280 nan 0.000 0.515 180 I N -0.876 119.798 120.570 0.174 0.000 2.113 180 I HA -0.332 3.837 4.170 -0.001 0.000 0.238 180 I C 2.133 178.251 176.117 0.002 0.000 1.070 180 I CA 1.063 62.414 61.300 0.084 0.000 1.332 180 I CB -0.513 37.516 38.000 0.049 0.000 1.044 180 I HN 0.201 nan 8.210 nan 0.000 0.402 181 L N 0.544 121.789 121.223 0.038 0.000 2.089 181 L HA -0.262 4.078 4.340 -0.001 0.000 0.213 181 L C 2.698 179.536 176.870 -0.052 0.000 1.079 181 L CA 2.316 57.158 54.840 0.003 0.000 0.758 181 L CB -1.064 41.007 42.059 0.021 0.000 0.891 181 L HN 0.423 nan 8.230 nan 0.000 0.433 182 S N -3.730 111.909 115.700 -0.102 0.000 2.501 182 S HA -0.040 4.430 4.470 -0.001 0.000 0.220 182 S C 1.658 176.139 174.600 -0.198 0.000 0.997 182 S CA 0.989 59.103 58.200 -0.142 0.000 0.919 182 S CB -0.088 63.018 63.200 -0.157 0.000 0.778 182 S HN 0.395 nan 8.310 nan 0.000 0.523 183 T N 0.247 114.648 114.554 -0.255 0.000 2.990 183 T HA 0.425 4.775 4.350 -0.001 0.000 0.249 183 T C 1.406 176.033 174.700 -0.121 0.000 1.039 183 T CA 0.516 62.471 62.100 -0.243 0.000 1.036 183 T CB -0.013 68.622 68.868 -0.388 0.000 0.994 183 T HN 0.775 nan 8.240 nan 0.000 0.489 184 G N 0.981 109.729 108.800 -0.087 0.000 2.175 184 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.265 184 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.265 184 G C 0.248 175.125 174.900 -0.038 0.000 0.979 184 G CA 0.340 45.410 45.100 -0.050 0.000 0.663 184 G HN 0.598 nan 8.290 nan 0.000 0.533 185 C N 0.247 119.527 119.300 -0.033 0.000 2.547 185 C HA 0.857 5.316 4.460 -0.001 0.000 0.313 185 C C 0.499 175.500 174.990 0.019 0.000 1.191 185 C CA -0.111 58.899 59.018 -0.013 0.000 1.474 185 C CB 1.624 29.360 27.740 -0.007 0.000 2.081 185 C HN 1.225 nan 8.230 nan 0.000 0.476 186 A N 4.072 126.874 122.820 -0.029 0.000 2.399 186 A HA 0.699 5.019 4.320 -0.001 0.000 0.327 186 A C -2.656 174.881 177.584 -0.079 0.000 1.367 186 A CA -1.047 50.947 52.037 -0.071 0.000 0.842 186 A CB -0.107 18.818 19.000 -0.125 0.000 1.142 186 A HN 0.707 nan 8.150 nan 0.000 0.495 187 P HA 0.135 nan 4.420 nan 0.000 0.263 187 P C -2.310 174.958 177.300 -0.053 0.000 1.175 187 P CA -0.126 62.936 63.100 -0.063 0.000 0.761 187 P CB 0.165 31.809 31.700 -0.094 0.000 0.794 188 P HA 0.162 nan 4.420 nan 0.000 0.280 188 P C 0.707 178.044 177.300 0.062 0.000 1.272 188 P CA -0.232 62.894 63.100 0.043 0.000 0.819 188 P CB 0.613 32.346 31.700 0.055 0.000 1.122 189 G N 0.141 109.013 108.800 0.120 0.000 2.230 189 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.270 189 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.270 189 G C 0.383 175.324 174.900 0.069 0.000 0.987 189 G CA 0.627 45.793 45.100 0.109 0.000 0.664 189 G HN 0.618 nan 8.290 nan 0.000 0.539 190 K N 0.726 121.149 120.400 0.038 0.000 2.180 190 K HA 0.252 4.572 4.320 -0.001 0.000 0.250 190 K C -0.073 176.542 176.600 0.025 0.000 1.135 190 K CA -0.441 55.841 56.287 -0.007 0.000 1.037 190 K CB 0.013 32.466 32.500 -0.078 0.000 1.624 190 K HN 0.210 nan 8.250 nan 0.000 0.382 191 N N 1.923 120.655 118.700 0.054 0.000 2.319 191 N HA 0.294 5.033 4.740 -0.001 0.000 0.305 191 N C 0.512 175.976 175.510 -0.077 0.000 1.103 191 N CA -0.592 52.505 53.050 0.079 0.000 0.815 191 N CB 1.249 39.819 38.487 0.138 0.000 1.288 191 N HN 0.349 nan 8.380 nan 0.000 0.493 192 I N -0.997 119.386 120.570 -0.312 0.000 3.790 192 I HA 0.216 4.386 4.170 -0.001 0.000 0.305 192 I C 0.844 176.651 176.117 -0.517 0.000 1.253 192 I CA 0.151 61.147 61.300 -0.506 0.000 1.355 192 I CB -0.072 37.358 38.000 -0.950 0.000 1.137 192 I HN 0.349 nan 8.210 nan 0.000 0.435 193 Y N 0.765 120.799 120.300 -0.442 0.000 2.206 193 Y HA 0.130 4.679 4.550 -0.001 0.000 0.292 193 Y C 0.339 175.837 175.900 -0.671 0.000 1.123 193 Y CA 0.855 58.553 58.100 -0.670 0.000 1.142 193 Y CB 0.005 38.007 38.460 -0.764 0.000 1.006 193 Y HN 0.053 nan 8.280 nan 0.000 0.518 194 Y N -0.296 120.056 120.300 0.086 0.000 2.553 194 Y HA 0.308 4.858 4.550 -0.001 0.000 0.347 194 Y C -0.728 175.199 175.900 0.046 0.000 1.019 194 Y CA -2.130 56.020 58.100 0.084 0.000 1.032 194 Y CB 1.278 39.776 38.460 0.064 0.000 1.284 194 Y HN -0.247 nan 8.280 nan 0.000 0.466 195 K N 0.404 120.919 120.400 0.192 0.000 2.267 195 K HA 0.583 4.902 4.320 -0.001 0.000 0.282 195 K C -0.890 175.768 176.600 0.097 0.000 1.078 195 K CA -0.528 55.827 56.287 0.113 0.000 0.903 195 K CB 0.942 33.491 32.500 0.082 0.000 1.111 195 K HN 0.402 nan 8.250 nan 0.000 0.475 196 S N 2.975 118.725 115.700 0.084 0.000 2.455 196 S HA 0.022 4.492 4.470 -0.001 0.000 0.278 196 S C 0.142 174.774 174.600 0.052 0.000 1.216 196 S CA -0.670 57.568 58.200 0.063 0.000 1.055 196 S CB 0.595 63.847 63.200 0.087 0.000 0.939 196 S HN 0.605 nan 8.310 nan 0.000 0.494 197 D N 1.400 121.820 120.400 0.033 0.000 2.340 197 D HA 0.074 4.714 4.640 -0.001 0.000 0.220 197 D C 0.072 176.392 176.300 0.033 0.000 1.039 197 D CA 0.273 54.290 54.000 0.029 0.000 0.866 197 D CB 0.254 41.062 40.800 0.014 0.000 0.913 197 D HN 0.242 nan 8.370 nan 0.000 0.523 198 L N 0.659 121.910 121.223 0.047 0.000 2.379 198 L HA 0.245 4.584 4.340 -0.001 0.000 0.269 198 L C 0.261 177.185 176.870 0.089 0.000 1.084 198 L CA -0.011 54.868 54.840 0.065 0.000 0.802 198 L CB 1.678 43.792 42.059 0.091 0.000 1.175 198 L HN -0.305 nan 8.230 nan 0.000 0.448 199 T N 4.040 118.646 114.554 0.086 0.000 2.756 199 T HA 0.551 4.901 4.350 -0.001 0.000 0.290 199 T C -0.435 174.347 174.700 0.137 0.000 0.985 199 T CA -0.668 61.493 62.100 0.101 0.000 0.955 199 T CB 0.583 69.501 68.868 0.083 0.000 0.930 199 T HN 0.576 nan 8.240 nan 0.000 0.451 200 K N 1.564 122.057 120.400 0.154 0.000 2.508 200 K HA 0.711 5.030 4.320 -0.001 0.000 0.260 200 K C -1.761 174.920 176.600 0.136 0.000 0.949 200 K CA -1.023 55.370 56.287 0.177 0.000 0.834 200 K CB 2.265 34.906 32.500 0.234 0.000 1.365 200 K HN 0.403 nan 8.250 nan 0.000 0.437 201 D N 1.746 122.214 120.400 0.114 0.000 2.248 201 D HA 0.483 5.122 4.640 -0.001 0.000 0.246 201 D C -1.035 175.256 176.300 -0.015 0.000 1.027 201 D CA -0.613 53.417 54.000 0.049 0.000 0.853 201 D CB 1.190 42.017 40.800 0.043 0.000 1.243 201 D HN 0.573 nan 8.370 nan 0.000 0.462 202 I N 2.445 122.975 120.570 -0.066 0.000 2.499 202 I HA 0.230 4.400 4.170 -0.001 0.000 0.288 202 I C -0.462 175.566 176.117 -0.147 0.000 1.048 202 I CA -0.691 60.504 61.300 -0.175 0.000 1.062 202 I CB 2.283 40.145 38.000 -0.229 0.000 1.238 202 I HN 0.297 nan 8.210 nan 0.000 0.426 203 T N 4.212 118.666 114.554 -0.167 0.000 2.749 203 T HA 0.325 4.675 4.350 -0.001 0.000 0.287 203 T C -0.025 174.599 174.700 -0.128 0.000 0.970 203 T CA -0.223 61.807 62.100 -0.117 0.000 0.980 203 T CB 0.954 69.765 68.868 -0.094 0.000 0.924 203 T HN 0.457 nan 8.240 nan 0.000 0.456 204 T N 3.424 117.923 114.554 -0.092 0.000 2.795 204 T HA 0.500 4.849 4.350 -0.001 0.000 0.282 204 T C -0.129 174.545 174.700 -0.043 0.000 0.980 204 T CA -0.630 61.428 62.100 -0.071 0.000 1.012 204 T CB 0.947 69.781 68.868 -0.056 0.000 0.936 204 T HN 0.438 nan 8.240 nan 0.000 0.457 205 S N 2.131 117.815 115.700 -0.027 0.000 2.502 205 S HA 0.583 5.053 4.470 -0.001 0.000 0.304 205 S C -0.462 174.137 174.600 -0.002 0.000 1.097 205 S CA -0.752 57.438 58.200 -0.016 0.000 1.045 205 S CB 1.468 64.659 63.200 -0.016 0.000 1.019 205 S HN 0.490 nan 8.310 nan 0.000 0.481 206 V N 3.967 123.877 119.914 -0.006 0.000 2.384 206 V HA 0.417 4.537 4.120 -0.001 0.000 0.287 206 V C -0.635 175.459 176.094 0.001 0.000 1.020 206 V CA -0.723 61.574 62.300 -0.005 0.000 0.850 206 V CB 1.365 33.181 31.823 -0.013 0.000 0.987 206 V HN 0.737 nan 8.190 nan 0.000 0.436 207 L N 5.412 126.643 121.223 0.014 0.000 2.257 207 L HA 0.587 4.926 4.340 -0.001 0.000 0.290 207 L C 0.276 177.176 176.870 0.049 0.000 1.044 207 L CA 0.727 55.590 54.840 0.039 0.000 0.810 207 L CB 1.374 43.483 42.059 0.082 0.000 1.193 207 L HN 0.670 nan 8.230 nan 0.000 0.425 208 T N 5.143 119.712 114.554 0.024 0.000 2.874 208 T HA 0.411 4.761 4.350 -0.001 0.000 0.321 208 T C 0.586 175.287 174.700 0.002 0.000 1.075 208 T CA -0.375 61.736 62.100 0.017 0.000 0.966 208 T CB 0.600 69.467 68.868 -0.003 0.000 1.001 208 T HN 0.388 nan 8.240 nan 0.000 0.476 209 V N 4.195 124.104 119.914 -0.009 0.000 3.960 209 V HA -0.030 4.090 4.120 -0.001 0.000 0.274 209 V C 2.002 178.069 176.094 -0.045 0.000 0.973 209 V CA 0.025 62.278 62.300 -0.078 0.000 0.981 209 V CB -0.121 31.574 31.823 -0.213 0.000 1.222 209 V HN 0.873 nan 8.190 nan 0.000 0.437 210 N N 0.655 119.324 118.700 -0.052 0.000 2.155 210 N HA -0.298 4.442 4.740 -0.001 0.000 0.183 210 N C 1.192 176.691 175.510 -0.018 0.000 0.905 210 N CA 2.540 55.571 53.050 -0.031 0.000 0.890 210 N CB -0.211 38.259 38.487 -0.028 0.000 1.046 210 N HN 0.782 nan 8.380 nan 0.000 0.818 211 N N -0.608 118.086 118.700 -0.011 0.000 2.286 211 N HA 0.067 4.806 4.740 -0.001 0.000 0.245 211 N C -1.751 173.760 175.510 0.001 0.000 1.363 211 N CA -0.101 52.946 53.050 -0.005 0.000 0.822 211 N CB 0.467 38.951 38.487 -0.004 0.000 1.345 211 N HN 0.204 nan 8.380 nan 0.000 0.494 212 K N 0.375 120.780 120.400 0.008 0.000 2.413 212 K HA 0.619 4.938 4.320 -0.001 0.000 0.257 212 K C -0.374 176.236 176.600 0.017 0.000 0.946 212 K CA -0.668 55.629 56.287 0.018 0.000 0.823 212 K CB 1.912 34.438 32.500 0.044 0.000 1.109 212 K HN 0.006 nan 8.250 nan 0.000 0.427 213 A N 2.278 125.083 122.820 -0.025 0.000 2.573 213 A HA -0.050 4.270 4.320 -0.001 0.000 0.250 213 A C 0.283 177.814 177.584 -0.088 0.000 1.049 213 A CA 0.430 52.428 52.037 -0.065 0.000 0.767 213 A CB -0.389 18.540 19.000 -0.119 0.000 0.965 213 A HN 1.026 nan 8.150 nan 0.000 0.514 214 H N 1.701 120.683 119.070 -0.147 0.000 2.885 214 H HA 0.580 5.136 4.556 -0.001 0.000 0.260 214 H C 0.050 175.299 175.328 -0.132 0.000 0.985 214 H CA 0.800 56.788 56.048 -0.099 0.000 1.210 214 H CB 0.242 30.009 29.762 0.007 0.000 1.466 214 H HN 0.695 nan 8.280 nan 0.000 0.493 215 M N 0.336 119.821 119.600 -0.191 0.000 2.694 215 M HA 0.407 4.886 4.480 -0.001 0.000 0.276 215 M C -2.157 174.086 176.300 -0.094 0.000 1.167 215 M CA -0.797 54.393 55.300 -0.184 0.000 0.849 215 M CB 1.974 34.519 32.600 -0.092 0.000 1.705 215 M HN -0.148 nan 8.290 nan 0.000 0.504 216 V N 2.067 121.962 119.914 -0.032 0.000 2.525 216 V HA 0.573 4.693 4.120 -0.001 0.000 0.299 216 V C -0.718 175.476 176.094 0.166 0.000 1.034 216 V CA -0.412 61.923 62.300 0.059 0.000 0.863 216 V CB 2.101 33.979 31.823 0.092 0.000 0.999 216 V HN 0.911 nan 8.190 nan 0.000 0.423 217 T N 6.322 120.937 114.554 0.101 0.000 2.823 217 T HA 0.722 5.071 4.350 -0.001 0.000 0.279 217 T C -0.840 173.886 174.700 0.042 0.000 0.998 217 T CA -0.359 61.798 62.100 0.095 0.000 0.994 217 T CB 1.299 70.187 68.868 0.033 0.000 0.960 217 T HN 0.217 nan 8.240 nan 0.000 0.448 218 L N 3.380 124.621 121.223 0.030 0.000 2.341 218 L HA 0.438 4.778 4.340 -0.001 0.000 0.278 218 L C -0.181 176.482 176.870 -0.344 0.000 1.005 218 L CA -0.392 54.317 54.840 -0.218 0.000 0.818 218 L CB 1.792 43.634 42.059 -0.361 0.000 1.259 218 L HN 0.580 nan 8.230 nan 0.000 0.418 219 D N 3.325 123.507 120.400 -0.364 0.000 2.427 219 D HA 0.211 4.851 4.640 -0.001 0.000 0.226 219 D C -0.953 175.109 176.300 -0.396 0.000 1.076 219 D CA -0.217 53.611 54.000 -0.288 0.000 0.849 219 D CB 0.901 41.614 40.800 -0.145 0.000 1.052 219 D HN 0.274 nan 8.370 nan 0.000 0.515 220 Y N 0.935 120.932 120.300 -0.504 0.000 2.393 220 Y HA 0.153 4.703 4.550 -0.001 0.000 0.338 220 Y C 1.182 176.926 175.900 -0.260 0.000 1.029 220 Y CA -0.170 57.627 58.100 -0.505 0.000 1.239 220 Y CB 1.000 38.836 38.460 -1.041 0.000 1.170 220 Y HN 0.006 nan 8.280 nan 0.000 0.515 221 T N 4.521 119.109 114.554 0.056 0.000 2.801 221 T HA 0.416 4.765 4.350 -0.001 0.000 0.306 221 T C -0.342 174.484 174.700 0.210 0.000 1.020 221 T CA -0.583 61.600 62.100 0.138 0.000 0.948 221 T CB 0.076 69.016 68.868 0.121 0.000 0.962 221 T HN 0.272 nan 8.240 nan 0.000 0.465 222 V N 4.178 124.230 119.914 0.229 0.000 2.481 222 V HA 0.367 4.486 4.120 -0.001 0.000 0.286 222 V C 0.449 176.604 176.094 0.101 0.000 1.042 222 V CA -0.864 61.555 62.300 0.198 0.000 0.928 222 V CB 1.680 33.638 31.823 0.226 0.000 0.986 222 V HN 0.774 nan 8.190 nan 0.000 0.462 223 Q N 3.895 123.688 119.800 -0.012 0.000 2.503 223 Q HA 0.307 4.647 4.340 -0.001 0.000 0.227 223 Q C -0.538 175.283 176.000 -0.297 0.000 1.109 223 Q CA -0.354 55.197 55.803 -0.420 0.000 0.922 223 Q CB 1.453 29.995 28.738 -0.326 0.000 1.249 223 Q HN 0.740 nan 8.270 nan 0.000 0.530 224 V N 6.261 126.013 119.914 -0.269 0.000 2.421 224 V HA 0.116 4.236 4.120 -0.001 0.000 0.271 224 V C -1.863 174.133 176.094 -0.164 0.000 1.031 224 V CA -1.298 60.916 62.300 -0.144 0.000 1.032 224 V CB 0.912 32.690 31.823 -0.075 0.000 1.009 224 V HN 0.728 nan 8.190 nan 0.000 0.477 225 P HA -0.151 nan 4.420 nan 0.000 0.226 225 P C 0.888 178.151 177.300 -0.062 0.000 1.154 225 P CA 2.240 65.294 63.100 -0.076 0.000 0.901 225 P CB 0.064 31.738 31.700 -0.042 0.000 0.788 226 G N -2.892 105.877 108.800 -0.051 0.000 4.683 226 G HA2 0.383 4.343 3.960 -0.001 0.000 0.273 226 G HA3 0.383 4.343 3.960 -0.001 0.000 0.273 226 G C 0.601 175.487 174.900 -0.024 0.000 1.065 226 G CA 0.458 45.540 45.100 -0.031 0.000 0.837 226 G HN 0.323 nan 8.290 nan 0.000 0.526 227 A N -0.032 122.766 122.820 -0.037 0.000 2.337 227 A HA 0.657 4.977 4.320 -0.001 0.000 0.227 227 A C 1.358 178.943 177.584 0.001 0.000 1.259 227 A CA 0.585 52.613 52.037 -0.016 0.000 0.870 227 A CB 0.036 19.024 19.000 -0.020 0.000 0.927 227 A HN 0.561 nan 8.150 nan 0.000 0.497 228 G N -0.948 107.852 108.800 0.001 0.000 2.736 228 G HA2 0.413 4.373 3.960 -0.001 0.000 0.229 228 G HA3 0.413 4.373 3.960 -0.001 0.000 0.229 228 G C 0.640 175.555 174.900 0.025 0.000 1.380 228 G CA -0.282 44.833 45.100 0.025 0.000 1.040 228 G HN 0.245 nan 8.290 nan 0.000 0.568 229 R N -0.835 119.684 120.500 0.032 0.000 2.029 229 R HA 0.101 4.441 4.340 -0.001 0.000 0.210 229 R C 0.475 176.788 176.300 0.022 0.000 1.272 229 R CA 0.831 56.947 56.100 0.027 0.000 0.998 229 R CB -0.341 29.977 30.300 0.030 0.000 0.823 229 R HN 0.352 nan 8.270 nan 0.000 0.481 230 D N 0.076 120.489 120.400 0.023 0.000 2.994 230 D HA 0.199 4.838 4.640 -0.001 0.000 0.240 230 D C 0.292 176.603 176.300 0.018 0.000 1.195 230 D CA 0.898 54.909 54.000 0.019 0.000 0.957 230 D CB 0.354 41.166 40.800 0.020 0.000 1.105 230 D HN 0.672 nan 8.370 nan 0.000 0.477 231 G N 0.743 109.551 108.800 0.014 0.000 2.299 231 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.237 231 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.237 231 G C 0.779 175.683 174.900 0.007 0.000 1.027 231 G CA 0.017 45.122 45.100 0.009 0.000 0.619 231 G HN 0.737 nan 8.290 nan 0.000 0.513 232 A N 1.991 124.821 122.820 0.017 0.000 2.639 232 A HA 0.443 4.762 4.320 -0.001 0.000 0.229 232 A C -1.189 176.390 177.584 -0.008 0.000 1.062 232 A CA 1.104 53.156 52.037 0.024 0.000 0.761 232 A CB -0.075 18.955 19.000 0.050 0.000 0.988 232 A HN 0.534 nan 8.150 nan 0.000 0.510 233 P HA 0.426 nan 4.420 nan 0.000 0.292 233 P C 0.158 177.305 177.300 -0.254 0.000 1.283 233 P CA 0.062 63.058 63.100 -0.173 0.000 0.835 233 P CB 1.480 33.025 31.700 -0.258 0.000 1.017 234 G N 1.423 110.071 108.800 -0.254 0.000 2.547 234 G HA2 0.575 4.534 3.960 -0.001 0.000 0.291 234 G HA3 0.575 4.534 3.960 -0.001 0.000 0.291 234 G C -1.436 173.203 174.900 -0.435 0.000 1.211 234 G CA -0.511 44.492 45.100 -0.162 0.000 0.950 234 G HN 0.346 nan 8.290 nan 0.000 0.504 235 F N 0.160 120.142 119.950 0.053 0.000 2.539 235 F HA 0.494 5.021 4.527 -0.001 0.000 0.328 235 F C 0.271 176.114 175.800 0.070 0.000 1.148 235 F CA -0.496 57.541 58.000 0.061 0.000 0.940 235 F CB 2.487 41.516 39.000 0.048 0.000 1.194 235 F HN 0.394 nan 8.300 nan 0.000 0.438 236 S N 2.441 118.270 115.700 0.214 0.000 2.599 236 S HA 0.848 5.318 4.470 -0.001 0.000 0.287 236 S C -1.070 173.661 174.600 0.219 0.000 1.105 236 S CA -1.247 57.067 58.200 0.191 0.000 0.899 236 S CB 2.689 65.982 63.200 0.155 0.000 1.100 236 S HN 0.616 nan 8.310 nan 0.000 0.482 237 K N 0.009 120.535 120.400 0.209 0.000 2.480 237 K HA 0.844 5.164 4.320 -0.001 0.000 0.258 237 K C -1.371 175.404 176.600 0.292 0.000 0.990 237 K CA -0.991 55.423 56.287 0.211 0.000 0.857 237 K CB 1.559 34.126 32.500 0.111 0.000 1.384 237 K HN 0.648 nan 8.250 nan 0.000 0.446 238 F N -1.393 118.639 119.950 0.138 0.000 2.662 238 F HA 0.677 5.204 4.527 -0.001 0.000 0.312 238 F C -1.430 174.473 175.800 0.172 0.000 1.113 238 F CA -1.146 56.926 58.000 0.120 0.000 0.951 238 F CB 1.612 40.685 39.000 0.122 0.000 1.344 238 F HN 0.789 nan 8.300 nan 0.000 0.462 239 R N 2.131 122.777 120.500 0.242 0.000 2.795 239 R HA 0.911 5.250 4.340 -0.001 0.000 0.275 239 R C -2.548 173.888 176.300 0.227 0.000 0.981 239 R CA -0.924 55.248 56.100 0.120 0.000 0.917 239 R CB 2.150 32.472 30.300 0.038 0.000 1.202 239 R HN 0.834 nan 8.270 nan 0.000 0.469 240 L N 0.891 122.231 121.223 0.193 0.000 2.505 240 L HA 0.504 4.844 4.340 -0.001 0.000 0.259 240 L C -1.219 175.648 176.870 -0.005 0.000 0.952 240 L CA -0.135 54.770 54.840 0.108 0.000 0.840 240 L CB 2.859 45.076 42.059 0.263 0.000 1.358 240 L HN 0.906 nan 8.230 nan 0.000 0.409 241 S N 1.813 117.402 115.700 -0.184 0.000 2.621 241 S HA 0.864 5.334 4.470 -0.001 0.000 0.302 241 S C -1.476 172.929 174.600 -0.325 0.000 1.093 241 S CA -0.381 57.757 58.200 -0.104 0.000 1.017 241 S CB 1.535 64.718 63.200 -0.028 0.000 1.077 241 S HN 0.400 nan 8.310 nan 0.000 0.517 242 Y N -0.400 119.969 120.300 0.115 0.000 2.588 242 Y HA 0.431 4.981 4.550 -0.001 0.000 0.343 242 Y C -1.065 174.804 175.900 -0.053 0.000 1.065 242 Y CA -1.168 57.006 58.100 0.122 0.000 1.038 242 Y CB 1.040 39.611 38.460 0.186 0.000 1.297 242 Y HN 0.666 nan 8.280 nan 0.000 0.467 243 Y N 5.181 125.464 120.300 -0.028 0.000 2.350 243 Y HA 0.394 4.944 4.550 -0.001 0.000 0.340 243 Y C -2.410 173.152 175.900 -0.564 0.000 1.006 243 Y CA -3.102 54.844 58.100 -0.256 0.000 1.166 243 Y CB 1.289 39.620 38.460 -0.215 0.000 1.168 243 Y HN 0.213 nan 8.280 nan 0.000 0.502 244 P HA 0.031 nan 4.420 nan 0.000 0.267 244 P C -1.302 175.535 177.300 -0.772 0.000 1.328 244 P CA 0.505 62.927 63.100 -1.131 0.000 0.990 244 P CB -0.324 30.980 31.700 -0.660 0.000 1.168 245 H N 1.608 120.411 119.070 -0.445 0.000 2.562 245 H HA 0.260 4.815 4.556 -0.001 0.000 0.314 245 H C 0.251 175.492 175.328 -0.145 0.000 1.079 245 H CA -0.116 55.852 56.048 -0.133 0.000 1.349 245 H CB 0.557 30.229 29.762 -0.151 0.000 1.432 245 H HN 0.404 nan 8.280 nan 0.000 0.479 246 C N 4.187 123.527 119.300 0.066 0.000 2.370 246 C HA 0.035 4.494 4.460 -0.001 0.000 0.354 246 C C 1.952 176.969 174.990 0.046 0.000 1.218 246 C CA -0.667 58.385 59.018 0.056 0.000 2.154 246 C CB 0.581 28.360 27.740 0.065 0.000 2.391 246 C HN 0.873 nan 8.230 nan 0.000 0.540 247 L N 4.059 125.287 121.223 0.008 0.000 2.013 247 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 247 L C 2.427 179.360 176.870 0.104 0.000 1.073 247 L CA 2.806 57.645 54.840 -0.001 0.000 0.753 247 L CB -1.072 40.739 42.059 -0.414 0.000 0.890 247 L HN 0.826 nan 8.230 nan 0.000 0.432 248 A N -0.951 121.906 122.820 0.061 0.000 1.865 248 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 248 A C 2.516 180.150 177.584 0.083 0.000 1.191 248 A CA 2.829 54.907 52.037 0.069 0.000 0.623 248 A CB -1.277 17.756 19.000 0.054 0.000 0.826 248 A HN 0.709 nan 8.150 nan 0.000 0.444 249 S N -1.648 114.116 115.700 0.108 0.000 2.362 249 S HA -0.109 4.361 4.470 -0.001 0.000 0.221 249 S C 1.885 176.559 174.600 0.124 0.000 1.032 249 S CA 1.277 59.545 58.200 0.114 0.000 0.973 249 S CB -0.775 62.513 63.200 0.147 0.000 0.849 249 S HN 0.497 nan 8.310 nan 0.000 0.465 250 F N 2.986 122.959 119.950 0.039 0.000 2.202 250 F HA -0.071 4.456 4.527 -0.001 0.000 0.301 250 F C 2.401 178.150 175.800 -0.084 0.000 1.082 250 F CA 1.791 59.769 58.000 -0.036 0.000 1.313 250 F CB -0.831 38.085 39.000 -0.141 0.000 1.024 250 F HN 0.200 nan 8.300 nan 0.000 0.495 251 T N 0.006 114.623 114.554 0.106 0.000 2.788 251 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 251 T C 1.948 176.550 174.700 -0.164 0.000 1.044 251 T CA 1.512 63.605 62.100 -0.011 0.000 1.139 251 T CB -0.353 68.540 68.868 0.041 0.000 0.867 251 T HN 0.494 nan 8.240 nan 0.000 0.454 252 E N 0.688 120.828 120.200 -0.100 0.000 2.072 252 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 252 E C 2.216 178.739 176.600 -0.129 0.000 0.982 252 E CA 0.883 57.228 56.400 -0.092 0.000 0.803 252 E CB -0.285 29.393 29.700 -0.036 0.000 0.755 252 E HN 0.301 nan 8.360 nan 0.000 0.453 253 L N 0.966 122.075 121.223 -0.189 0.000 2.017 253 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 253 L C 2.661 179.328 176.870 -0.338 0.000 1.073 253 L CA 1.228 55.916 54.840 -0.254 0.000 0.745 253 L CB -0.736 41.130 42.059 -0.322 0.000 0.894 253 L HN 0.086 nan 8.230 nan 0.000 0.432 254 V N -1.087 118.537 119.914 -0.484 0.000 2.427 254 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 254 V C 2.340 178.450 176.094 0.027 0.000 1.051 254 V CA 1.692 63.797 62.300 -0.325 0.000 1.048 254 V CB -0.083 31.540 31.823 -0.335 0.000 0.666 254 V HN 0.601 nan 8.190 nan 0.000 0.456 255 Q N -0.704 119.088 119.800 -0.013 0.000 2.137 255 Q HA -0.200 4.140 4.340 -0.001 0.000 0.198 255 Q C 2.216 178.274 176.000 0.097 0.000 0.960 255 Q CA 1.494 57.344 55.803 0.077 0.000 0.847 255 Q CB -0.169 28.545 28.738 -0.041 0.000 0.915 255 Q HN 0.716 nan 8.270 nan 0.000 0.448 256 E N 0.688 120.889 120.200 0.003 0.000 2.209 256 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 256 E C 1.706 178.299 176.600 -0.012 0.000 0.993 256 E CA 0.911 57.307 56.400 -0.008 0.000 0.819 256 E CB 0.025 29.701 29.700 -0.041 0.000 0.745 256 E HN 0.343 nan 8.360 nan 0.000 0.477 257 A N -0.124 122.673 122.820 -0.038 0.000 1.968 257 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 257 A C 1.460 178.907 177.584 -0.228 0.000 1.169 257 A CA 0.665 52.605 52.037 -0.162 0.000 0.638 257 A CB -0.383 18.446 19.000 -0.286 0.000 0.812 257 A HN 0.304 nan 8.150 nan 0.000 0.446 258 F N -0.392 119.534 119.950 -0.039 0.000 2.732 258 F HA 0.336 4.862 4.527 -0.001 0.000 0.303 258 F C 1.795 177.590 175.800 -0.008 0.000 1.110 258 F CA 0.531 58.522 58.000 -0.015 0.000 1.355 258 F CB 0.059 39.057 39.000 -0.004 0.000 1.081 258 F HN 0.332 nan 8.300 nan 0.000 0.565 259 G N 0.431 109.298 108.800 0.110 0.000 2.187 259 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.261 259 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.261 259 G C 1.359 176.307 174.900 0.081 0.000 1.000 259 G CA 0.269 45.411 45.100 0.070 0.000 0.718 259 G HN 1.102 nan 8.290 nan 0.000 0.519 260 G N -0.943 107.922 108.800 0.109 0.000 2.299 260 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.237 260 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.237 260 G C 0.562 175.503 174.900 0.068 0.000 1.027 260 G CA 0.651 45.794 45.100 0.072 0.000 0.619 260 G HN 1.452 nan 8.290 nan 0.000 0.513 261 R N 0.935 121.492 120.500 0.096 0.000 2.609 261 R HA 0.515 4.854 4.340 -0.001 0.000 0.271 261 R C 0.439 176.768 176.300 0.049 0.000 1.403 261 R CA 0.392 56.536 56.100 0.074 0.000 1.138 261 R CB -0.602 29.751 30.300 0.089 0.000 1.142 261 R HN 1.104 nan 8.270 nan 0.000 0.559 262 C N -0.596 118.685 119.300 -0.031 0.000 3.231 262 C HA 0.270 4.729 4.460 -0.001 0.000 0.343 262 C C -1.630 173.296 174.990 -0.107 0.000 1.349 262 C CA -1.151 57.765 59.018 -0.169 0.000 1.209 262 C CB 1.970 29.419 27.740 -0.486 0.000 1.475 262 C HN 0.737 nan 8.230 nan 0.000 0.460 263 Q N 1.204 120.927 119.800 -0.129 0.000 2.348 263 Q HA 0.446 4.785 4.340 -0.001 0.000 0.265 263 Q C -1.172 174.808 176.000 -0.032 0.000 0.998 263 Q CA -0.041 55.735 55.803 -0.044 0.000 0.831 263 Q CB 1.810 30.528 28.738 -0.033 0.000 1.251 263 Q HN 0.838 nan 8.270 nan 0.000 0.456 264 H N 0.651 119.687 119.070 -0.057 0.000 2.472 264 H HA 0.523 5.079 4.556 -0.001 0.000 0.338 264 H C -1.201 174.144 175.328 0.029 0.000 1.133 264 H CA -0.279 55.760 56.048 -0.016 0.000 1.216 264 H CB 1.155 30.927 29.762 0.016 0.000 1.497 264 H HN 0.542 nan 8.280 nan 0.000 0.500 265 S N 4.199 119.638 115.700 -0.436 0.000 2.614 265 S HA 0.291 4.761 4.470 -0.001 0.000 0.275 265 S C -1.306 173.080 174.600 -0.356 0.000 1.161 265 S CA -0.875 57.201 58.200 -0.208 0.000 0.969 265 S CB 1.122 64.288 63.200 -0.055 0.000 1.059 265 S HN 0.629 nan 8.310 nan 0.000 0.482 266 V N 4.945 124.736 119.914 -0.205 0.000 2.384 266 V HA 0.647 4.767 4.120 -0.001 0.000 0.287 266 V C -0.882 175.188 176.094 -0.040 0.000 1.020 266 V CA -0.688 61.438 62.300 -0.290 0.000 0.850 266 V CB 0.624 32.233 31.823 -0.355 0.000 0.987 266 V HN 0.848 nan 8.190 nan 0.000 0.436 267 L N 6.477 127.663 121.223 -0.063 0.000 2.379 267 L HA 0.674 5.014 4.340 -0.001 0.000 0.269 267 L C 1.519 178.376 176.870 -0.022 0.000 1.084 267 L CA 0.224 55.069 54.840 0.009 0.000 0.802 267 L CB 1.138 43.170 42.059 -0.044 0.000 1.175 267 L HN 0.764 nan 8.230 nan 0.000 0.448 268 G N 0.077 108.907 108.800 0.049 0.000 2.781 268 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.157 268 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.157 268 G C 0.557 175.289 174.900 -0.279 0.000 1.823 268 G CA 0.330 45.412 45.100 -0.029 0.000 0.932 268 G HN 0.692 nan 8.290 nan 0.000 0.398 269 D N -1.261 119.009 120.400 -0.216 0.000 2.162 269 D HA 0.125 4.764 4.640 -0.001 0.000 0.205 269 D C 1.717 177.524 176.300 -0.822 0.000 0.964 269 D CA 0.871 54.558 54.000 -0.522 0.000 0.847 269 D CB 0.239 40.824 40.800 -0.358 0.000 0.988 269 D HN 0.333 nan 8.370 nan 0.000 0.480 270 F N -1.093 118.659 119.950 -0.330 0.000 2.885 270 F HA 0.168 4.694 4.527 -0.001 0.000 0.389 270 F C 0.245 175.889 175.800 -0.260 0.000 0.904 270 F CA -0.585 57.128 58.000 -0.478 0.000 1.047 270 F CB 1.220 39.971 39.000 -0.416 0.000 1.113 270 F HN -0.378 nan 8.300 nan 0.000 0.579 271 K N 2.480 122.884 120.400 0.008 0.000 2.090 271 K HA 0.292 4.611 4.320 -0.001 0.000 0.250 271 K C -2.535 174.098 176.600 0.055 0.000 1.004 271 K CA -1.758 54.540 56.287 0.018 0.000 0.919 271 K CB -0.199 32.269 32.500 -0.054 0.000 1.045 271 K HN -0.222 nan 8.250 nan 0.000 0.471 272 P HA -0.108 nan 4.420 nan 0.000 0.270 272 P C -1.308 176.092 177.300 0.167 0.000 1.227 272 P CA 0.129 63.292 63.100 0.105 0.000 0.788 272 P CB 0.283 32.027 31.700 0.073 0.000 0.926 273 Y N 1.218 121.550 120.300 0.054 0.000 2.425 273 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 273 Y C -0.573 175.375 175.900 0.081 0.000 0.969 273 Y CA -0.948 57.206 58.100 0.089 0.000 1.052 273 Y CB 1.778 40.325 38.460 0.146 0.000 1.215 273 Y HN 0.271 nan 8.280 nan 0.000 0.451 274 R N 5.600 125.673 120.500 -0.712 0.000 2.533 274 R HA 0.465 4.805 4.340 -0.001 0.000 0.288 274 R C -3.046 172.826 176.300 -0.713 0.000 1.039 274 R CA -2.159 53.635 56.100 -0.511 0.000 0.909 274 R CB 1.193 31.363 30.300 -0.217 0.000 1.195 274 R HN 0.404 nan 8.270 nan 0.000 0.438 275 P HA -0.055 nan 4.420 nan 0.000 0.268 275 P C 0.865 178.083 177.300 -0.137 0.000 1.189 275 P CA 1.363 64.327 63.100 -0.227 0.000 0.771 275 P CB 0.543 32.217 31.700 -0.042 0.000 0.822 276 G N 0.648 109.430 108.800 -0.030 0.000 2.257 276 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.267 276 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.267 276 G C 0.250 175.147 174.900 -0.006 0.000 0.984 276 G CA 0.663 45.762 45.100 -0.001 0.000 0.626 276 G HN 0.852 nan 8.290 nan 0.000 0.540 277 Q N -0.083 119.685 119.800 -0.054 0.000 2.333 277 Q HA 0.556 4.896 4.340 -0.001 0.000 0.299 277 Q C 1.666 177.700 176.000 0.057 0.000 1.067 277 Q CA 0.756 56.551 55.803 -0.014 0.000 0.943 277 Q CB 0.709 29.418 28.738 -0.048 0.000 1.233 277 Q HN 0.990 nan 8.270 nan 0.000 0.401 278 A N 3.294 126.153 122.820 0.066 0.000 1.908 278 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 278 A C 0.629 178.283 177.584 0.117 0.000 1.181 278 A CA 1.058 53.143 52.037 0.080 0.000 0.627 278 A CB -0.671 18.370 19.000 0.067 0.000 0.818 278 A HN 0.834 nan 8.150 nan 0.000 0.445 279 Y N 1.009 121.315 120.300 0.010 0.000 2.496 279 Y HA 0.362 4.912 4.550 -0.001 0.000 0.334 279 Y C 0.258 176.165 175.900 0.011 0.000 1.080 279 Y CA -0.457 57.639 58.100 -0.006 0.000 1.355 279 Y CB 0.829 39.277 38.460 -0.021 0.000 1.193 279 Y HN 0.237 nan 8.280 nan 0.000 0.523 280 V N 7.733 127.312 119.914 -0.558 0.000 2.348 280 V HA 0.535 4.654 4.120 -0.001 0.000 0.270 280 V C -2.521 172.992 176.094 -0.967 0.000 1.037 280 V CA -2.160 59.828 62.300 -0.520 0.000 0.872 280 V CB 0.393 32.023 31.823 -0.321 0.000 1.002 280 V HN 0.701 nan 8.190 nan 0.000 0.464 281 P HA 0.303 nan 4.420 nan 0.000 0.274 281 P C 0.455 177.263 177.300 -0.819 0.000 1.231 281 P CA -0.327 62.266 63.100 -0.847 0.000 0.790 281 P CB 1.678 32.894 31.700 -0.806 0.000 0.951 282 C N 0.154 119.050 119.300 -0.672 0.000 2.504 282 C HA 0.131 4.591 4.460 -0.001 0.000 0.279 282 C C 0.683 175.158 174.990 -0.857 0.000 1.358 282 C CA 0.690 59.309 59.018 -0.663 0.000 1.747 282 C CB -1.082 26.401 27.740 -0.428 0.000 2.037 282 C HN 0.494 nan 8.230 nan 0.000 0.503 283 Y N -1.923 117.954 120.300 -0.706 0.000 2.570 283 Y HA 0.535 5.085 4.550 -0.001 0.000 0.345 283 Y C -0.516 174.893 175.900 -0.819 0.000 1.014 283 Y CA -1.024 56.701 58.100 -0.625 0.000 1.063 283 Y CB 0.899 39.045 38.460 -0.524 0.000 1.272 283 Y HN -0.047 nan 8.280 nan 0.000 0.477 284 F N 2.944 122.691 119.950 -0.338 0.000 2.434 284 F HA 0.505 5.032 4.527 -0.001 0.000 0.355 284 F C -0.562 175.017 175.800 -0.368 0.000 1.115 284 F CA -0.570 57.138 58.000 -0.487 0.000 1.010 284 F CB 0.769 39.349 39.000 -0.700 0.000 1.234 284 F HN 0.169 nan 8.300 nan 0.000 0.439 285 I N 4.085 124.579 120.570 -0.127 0.000 2.342 285 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 285 I C -0.110 175.990 176.117 -0.029 0.000 1.010 285 I CA -0.341 60.944 61.300 -0.025 0.000 1.308 285 I CB 0.666 38.599 38.000 -0.111 0.000 1.400 285 I HN 0.476 nan 8.210 nan 0.000 0.488 286 H N 5.578 124.673 119.070 0.043 0.000 2.481 286 H HA 0.410 4.966 4.556 -0.001 0.000 0.333 286 H C -0.784 174.556 175.328 0.020 0.000 1.066 286 H CA -0.616 55.439 56.048 0.011 0.000 1.209 286 H CB 2.602 32.463 29.762 0.164 0.000 1.445 286 H HN 0.385 nan 8.280 nan 0.000 0.488 287 V N 5.828 125.750 119.914 0.013 0.000 2.409 287 V HA 0.333 4.453 4.120 -0.001 0.000 0.291 287 V C -1.274 174.758 176.094 -0.103 0.000 1.020 287 V CA -0.607 61.701 62.300 0.013 0.000 0.848 287 V CB 1.037 32.892 31.823 0.053 0.000 0.990 287 V HN 0.513 nan 8.190 nan 0.000 0.430 288 L N 6.405 127.567 121.223 -0.102 0.000 2.316 288 L HA 0.557 4.896 4.340 -0.001 0.000 0.280 288 L C 0.055 176.740 176.870 -0.308 0.000 1.006 288 L CA -0.304 54.383 54.840 -0.256 0.000 0.836 288 L CB 1.598 43.400 42.059 -0.427 0.000 1.221 288 L HN 0.737 nan 8.230 nan 0.000 0.418 289 K N 3.845 124.092 120.400 -0.256 0.000 2.284 289 K HA 0.124 4.444 4.320 -0.001 0.000 0.287 289 K C 0.082 176.556 176.600 -0.211 0.000 1.081 289 K CA -0.436 55.739 56.287 -0.188 0.000 0.910 289 K CB 0.877 33.310 32.500 -0.111 0.000 1.088 289 K HN 0.444 nan 8.250 nan 0.000 0.478 290 K N 3.142 123.460 120.400 -0.137 0.000 2.382 290 K HA -0.015 4.305 4.320 -0.001 0.000 0.286 290 K C 0.624 177.236 176.600 0.020 0.000 1.062 290 K CA 0.257 56.534 56.287 -0.016 0.000 1.000 290 K CB 0.349 32.986 32.500 0.228 0.000 0.954 290 K HN 0.554 nan 8.250 nan 0.000 0.470 291 T N 0.906 115.465 114.554 0.009 0.000 3.188 291 T HA 0.322 4.672 4.350 -0.001 0.000 0.250 291 T C 0.664 175.393 174.700 0.048 0.000 1.077 291 T CA -0.030 62.084 62.100 0.024 0.000 0.967 291 T CB 0.167 69.041 68.868 0.011 0.000 1.006 291 T HN 0.708 nan 8.240 nan 0.000 0.552 292 G N 0.000 108.845 108.800 0.074 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.143 45.100 0.072 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925