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 1r8y_1_H DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVXXXXXX XXXXFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD 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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 D N 1.285 121.693 120.400 0.014 0.000 2.923 2 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 2 D C 0.573 176.886 176.300 0.022 0.000 1.099 2 D CA 1.702 55.715 54.000 0.020 0.000 0.807 2 D CB 0.784 41.596 40.800 0.020 0.000 1.155 2 D HN 0.711 nan 8.370 nan 0.000 0.524 3 S N 1.272 116.989 115.700 0.028 0.000 2.616 3 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 3 S C 1.007 175.637 174.600 0.050 0.000 1.234 3 S CA -0.312 57.906 58.200 0.031 0.000 1.028 3 S CB 1.168 64.383 63.200 0.025 0.000 0.988 3 S HN 0.577 nan 8.310 nan 0.000 0.522 4 V N 2.713 122.661 119.914 0.055 0.000 4.188 4 V HA 0.166 4.286 4.120 -0.000 0.000 0.261 4 V C -0.304 175.890 176.094 0.166 0.000 0.832 4 V CA 0.639 62.991 62.300 0.087 0.000 0.828 4 V CB -0.517 31.347 31.823 0.069 0.000 1.132 4 V HN 0.940 nan 8.190 nan 0.000 0.380 5 Y N 0.087 120.387 120.300 0.001 0.000 1.998 5 Y HA 0.271 4.821 4.550 -0.000 0.000 0.311 5 Y C -0.588 175.311 175.900 -0.001 0.000 1.290 5 Y CA -0.871 57.228 58.100 -0.001 0.000 1.671 5 Y CB -0.008 38.451 38.460 -0.002 0.000 1.259 5 Y HN 0.503 nan 8.280 nan 0.000 0.382 6 R N 2.574 123.187 120.500 0.188 0.000 2.782 6 R HA 0.555 4.895 4.340 -0.000 0.000 0.258 6 R C 0.428 176.829 176.300 0.168 0.000 1.055 6 R CA -0.145 56.044 56.100 0.149 0.000 1.065 6 R CB 2.034 32.354 30.300 0.034 0.000 1.172 6 R HN 0.785 nan 8.270 nan 0.000 0.510 7 T N 0.630 115.259 114.554 0.125 0.000 2.976 7 T HA 0.027 4.377 4.350 -0.000 0.000 0.257 7 T C 0.218 174.937 174.700 0.032 0.000 1.051 7 T CA 0.904 63.075 62.100 0.119 0.000 1.141 7 T CB 0.221 69.136 68.868 0.078 0.000 0.881 7 T HN 0.520 nan 8.240 nan 0.000 0.461 8 R N -0.228 120.270 120.500 -0.002 0.000 2.739 8 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 8 R C -1.035 175.243 176.300 -0.038 0.000 1.010 8 R CA -0.707 55.374 56.100 -0.031 0.000 0.897 8 R CB 1.014 31.292 30.300 -0.037 0.000 1.236 8 R HN -0.113 nan 8.270 nan 0.000 0.466 9 S N 1.166 116.840 115.700 -0.043 0.000 2.576 9 S HA 0.149 4.619 4.470 -0.000 0.000 0.272 9 S C 0.439 175.020 174.600 -0.031 0.000 1.352 9 S CA -0.479 57.699 58.200 -0.037 0.000 1.021 9 S CB 0.232 63.409 63.200 -0.038 0.000 0.887 9 S HN 0.332 nan 8.310 nan 0.000 0.542 10 L N 1.956 123.169 121.223 -0.016 0.000 2.410 10 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 10 L C 1.438 178.301 176.870 -0.011 0.000 1.144 10 L CA 0.427 55.265 54.840 -0.003 0.000 0.863 10 L CB 0.062 42.136 42.059 0.026 0.000 1.140 10 L HN 1.041 nan 8.230 nan 0.000 0.463 11 G N 2.080 110.868 108.800 -0.019 0.000 2.176 11 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 11 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 11 G C 0.094 174.974 174.900 -0.033 0.000 0.986 11 G CA 0.007 45.094 45.100 -0.021 0.000 0.643 11 G HN 0.652 nan 8.290 nan 0.000 0.522 12 V N -1.361 118.529 119.914 -0.041 0.000 3.403 12 V HA 0.969 5.089 4.120 -0.000 0.000 0.305 12 V C 0.504 176.568 176.094 -0.050 0.000 1.060 12 V CA 0.225 62.499 62.300 -0.042 0.000 1.053 12 V CB 1.620 33.419 31.823 -0.040 0.000 1.198 12 V HN 2.022 nan 8.190 nan 0.000 0.447 13 A N 0.336 123.128 122.820 -0.046 0.000 2.566 13 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 13 A C -0.361 177.198 177.584 -0.042 0.000 1.112 13 A CA -0.395 51.613 52.037 -0.048 0.000 0.707 13 A CB 1.463 20.435 19.000 -0.046 0.000 1.302 13 A HN 2.308 nan 8.150 nan 0.000 0.409 14 A N -0.286 122.509 122.820 -0.041 0.000 2.435 14 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 14 A C 0.240 177.804 177.584 -0.033 0.000 1.147 14 A CA -0.215 51.801 52.037 -0.034 0.000 0.775 14 A CB 0.864 19.845 19.000 -0.032 0.000 1.340 14 A HN 0.783 nan 8.150 nan 0.000 0.427 15 E N 0.515 120.697 120.200 -0.029 0.000 2.016 15 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 15 E C 2.067 178.651 176.600 -0.027 0.000 0.985 15 E CA 1.841 58.224 56.400 -0.029 0.000 0.802 15 E CB -0.376 29.308 29.700 -0.027 0.000 0.762 15 E HN 0.840 nan 8.360 nan 0.000 0.448 16 G N 1.266 110.052 108.800 -0.024 0.000 2.547 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.221 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.221 16 G C 0.451 175.337 174.900 -0.023 0.000 1.140 16 G CA 0.923 46.011 45.100 -0.021 0.000 0.760 16 G HN 0.094 nan 8.290 nan 0.000 0.583 17 L N 0.962 122.168 121.223 -0.027 0.000 2.357 17 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 17 L C -2.207 174.642 176.870 -0.034 0.000 1.080 17 L CA -2.197 52.625 54.840 -0.031 0.000 0.803 17 L CB 1.087 43.124 42.059 -0.037 0.000 1.174 17 L HN -0.116 nan 8.230 nan 0.000 0.443 18 P HA 0.092 nan 4.420 nan 0.000 0.271 18 P C -0.950 176.319 177.300 -0.051 0.000 1.218 18 P CA -0.342 62.739 63.100 -0.031 0.000 0.780 18 P CB 0.390 32.079 31.700 -0.019 0.000 0.901 19 D N 2.139 122.511 120.400 -0.047 0.000 2.378 19 D HA -0.041 4.599 4.640 -0.000 0.000 0.238 19 D C 1.459 177.689 176.300 -0.117 0.000 1.180 19 D CA -0.045 53.914 54.000 -0.069 0.000 0.895 19 D CB 0.404 41.178 40.800 -0.044 0.000 1.192 19 D HN 0.347 nan 8.370 nan 0.000 0.438 20 Q N 0.879 120.566 119.800 -0.188 0.000 2.466 20 Q HA -0.286 4.054 4.340 -0.000 0.000 0.255 20 Q C 0.981 176.642 176.000 -0.565 0.000 1.063 20 Q CA 2.163 57.710 55.803 -0.426 0.000 0.982 20 Q CB -0.812 27.737 28.738 -0.315 0.000 0.951 20 Q HN 0.688 nan 8.270 nan 0.000 0.556 21 Y N -1.468 118.818 120.300 -0.023 0.000 2.706 21 Y HA 0.503 5.053 4.550 -0.000 0.000 0.255 21 Y C 1.283 177.178 175.900 -0.008 0.000 1.163 21 Y CA 0.279 58.369 58.100 -0.018 0.000 1.174 21 Y CB 0.090 38.531 38.460 -0.032 0.000 1.200 21 Y HN 0.288 nan 8.280 nan 0.000 0.544 22 A N 0.399 123.265 122.820 0.077 0.000 2.070 22 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 22 A C 1.093 178.732 177.584 0.091 0.000 1.159 22 A CA 2.070 54.154 52.037 0.078 0.000 0.656 22 A CB -0.321 18.705 19.000 0.043 0.000 0.800 22 A HN 0.449 nan 8.150 nan 0.000 0.453 23 D N -1.627 118.820 120.400 0.079 0.000 2.819 23 D HA 0.324 4.964 4.640 -0.000 0.000 0.326 23 D C 0.478 176.827 176.300 0.082 0.000 1.408 23 D CA 0.199 54.245 54.000 0.077 0.000 0.811 23 D CB -0.728 40.105 40.800 0.055 0.000 1.148 23 D HN 0.190 nan 8.370 nan 0.000 0.457 24 G N -0.071 108.791 108.800 0.104 0.000 2.572 24 G HA2 0.093 4.053 3.960 -0.000 0.000 0.261 24 G HA3 0.093 4.053 3.960 -0.000 0.000 0.261 24 G C 0.694 175.652 174.900 0.096 0.000 1.197 24 G CA -0.480 44.682 45.100 0.104 0.000 0.870 24 G HN 0.119 nan 8.290 nan 0.000 0.548 25 E N 0.593 120.847 120.200 0.090 0.000 2.086 25 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 25 E C 2.614 179.285 176.600 0.119 0.000 1.012 25 E CA 1.757 58.215 56.400 0.096 0.000 0.812 25 E CB -0.133 29.622 29.700 0.091 0.000 0.743 25 E HN 0.489 nan 8.360 nan 0.000 0.453 26 A N 0.928 123.820 122.820 0.120 0.000 1.897 26 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 26 A C 2.382 180.047 177.584 0.135 0.000 1.181 26 A CA 1.766 53.900 52.037 0.161 0.000 0.620 26 A CB -0.621 18.466 19.000 0.144 0.000 0.821 26 A HN 0.385 nan 8.150 nan 0.000 0.443 27 A N 0.059 122.942 122.820 0.105 0.000 1.940 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 27 A C 2.216 179.923 177.584 0.206 0.000 1.176 27 A CA 1.440 53.568 52.037 0.151 0.000 0.631 27 A CB -0.483 18.588 19.000 0.119 0.000 0.814 27 A HN 0.508 nan 8.150 nan 0.000 0.446 28 R N -0.316 120.266 120.500 0.136 0.000 2.096 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 28 R C 1.985 178.326 176.300 0.068 0.000 1.127 28 R CA 1.691 57.852 56.100 0.103 0.000 0.968 28 R CB -0.845 29.505 30.300 0.083 0.000 0.861 28 R HN 0.524 nan 8.270 nan 0.000 0.440 29 V N -1.050 118.912 119.914 0.081 0.000 2.488 29 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 29 V C 2.019 178.022 176.094 -0.152 0.000 1.046 29 V CA 1.067 63.403 62.300 0.060 0.000 1.053 29 V CB -0.843 31.116 31.823 0.227 0.000 0.679 29 V HN 0.389 nan 8.190 nan 0.000 0.458 30 W N 1.724 122.692 121.300 -0.554 0.000 2.363 30 W HA -0.181 4.479 4.660 -0.000 0.000 0.296 30 W C 2.453 178.752 176.519 -0.368 0.000 1.212 30 W CA 2.011 58.815 57.345 -0.901 0.000 1.260 30 W CB -0.151 28.821 29.460 -0.813 0.000 1.131 30 W HN 0.265 nan 8.180 nan 0.000 0.530 31 Q N 0.426 120.022 119.800 -0.341 0.000 2.061 31 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 31 Q C 2.332 178.054 176.000 -0.464 0.000 0.984 31 Q CA 1.973 57.458 55.803 -0.530 0.000 0.846 31 Q CB -1.107 27.529 28.738 -0.171 0.000 0.902 31 Q HN 0.421 nan 8.270 nan 0.000 0.421 32 L N 0.009 121.081 121.223 -0.251 0.000 2.081 32 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 32 L C 2.555 179.311 176.870 -0.191 0.000 1.080 32 L CA 1.671 56.411 54.840 -0.166 0.000 0.754 32 L CB -0.576 41.455 42.059 -0.047 0.000 0.893 32 L HN 0.245 nan 8.230 nan 0.000 0.433 33 Y N 1.330 121.397 120.300 -0.390 0.000 2.130 33 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 33 Y C 2.478 178.131 175.900 -0.412 0.000 1.124 33 Y CA 1.887 59.788 58.100 -0.332 0.000 1.118 33 Y CB -0.308 37.953 38.460 -0.333 0.000 0.994 33 Y HN 0.164 nan 8.280 nan 0.000 0.497 34 I N -1.089 119.021 120.570 -0.767 0.000 2.800 34 I HA -0.039 4.131 4.170 -0.000 0.000 0.266 34 I C 1.883 177.617 176.117 -0.637 0.000 1.249 34 I CA 1.715 62.539 61.300 -0.792 0.000 1.458 34 I CB -0.888 36.555 38.000 -0.927 0.000 1.093 34 I HN 0.332 nan 8.210 nan 0.000 0.466 35 G N 0.443 108.913 108.800 -0.551 0.000 3.042 35 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 35 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 35 G C 0.427 175.145 174.900 -0.303 0.000 1.166 35 G CA 0.030 44.877 45.100 -0.421 0.000 0.767 35 G HN 0.323 nan 8.290 nan 0.000 0.546 36 D N 1.621 121.825 120.400 -0.327 0.000 3.085 36 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 36 D C 0.953 177.147 176.300 -0.176 0.000 1.232 36 D CA 0.030 53.903 54.000 -0.212 0.000 0.913 36 D CB -0.349 40.328 40.800 -0.204 0.000 1.108 36 D HN 0.201 nan 8.370 nan 0.000 0.468 37 T N -2.431 112.009 114.554 -0.190 0.000 3.571 37 T HA 0.256 4.606 4.350 -0.000 0.000 0.292 37 T C 1.125 175.811 174.700 -0.024 0.000 0.994 37 T CA -0.628 61.333 62.100 -0.232 0.000 0.996 37 T CB 0.252 68.721 68.868 -0.665 0.000 1.185 37 T HN -0.080 nan 8.240 nan 0.000 0.482 38 R N 2.056 122.569 120.500 0.021 0.000 2.317 38 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 38 R C 0.119 176.471 176.300 0.087 0.000 0.914 38 R CA 0.214 56.335 56.100 0.035 0.000 1.060 38 R CB 0.348 30.649 30.300 0.003 0.000 1.015 38 R HN 0.499 nan 8.270 nan 0.000 0.498 39 S N -0.991 114.801 115.700 0.154 0.000 2.387 39 S HA 0.259 4.729 4.470 -0.000 0.000 0.211 39 S C -0.785 173.928 174.600 0.187 0.000 1.055 39 S CA -0.977 57.309 58.200 0.142 0.000 1.133 39 S CB 0.646 63.896 63.200 0.084 0.000 1.235 39 S HN 0.212 nan 8.310 nan 0.000 0.425 40 R N 2.682 123.300 120.500 0.197 0.000 2.449 40 R HA 0.229 4.569 4.340 -0.000 0.000 0.296 40 R C 0.540 176.825 176.300 -0.025 0.000 1.047 40 R CA 0.397 56.502 56.100 0.008 0.000 1.018 40 R CB 0.316 30.614 30.300 -0.004 0.000 0.962 40 R HN 0.758 nan 8.270 nan 0.000 0.428 41 T N 1.988 116.517 114.554 -0.042 0.000 2.928 41 T HA 0.111 4.461 4.350 -0.000 0.000 0.305 41 T C 1.394 176.088 174.700 -0.011 0.000 1.035 41 T CA -0.105 61.995 62.100 -0.000 0.000 1.145 41 T CB 1.562 70.438 68.868 0.013 0.000 0.963 41 T HN 0.665 nan 8.240 nan 0.000 0.545 42 A N 2.871 125.676 122.820 -0.025 0.000 1.902 42 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 42 A C 2.330 179.867 177.584 -0.079 0.000 1.181 42 A CA 1.248 53.254 52.037 -0.052 0.000 0.623 42 A CB -0.775 18.201 19.000 -0.039 0.000 0.818 42 A HN 0.939 nan 8.150 nan 0.000 0.443 43 E N -0.862 119.300 120.200 -0.064 0.000 2.119 43 E HA -0.292 4.058 4.350 -0.000 0.000 0.221 43 E C 1.803 178.210 176.600 -0.322 0.000 1.062 43 E CA 2.181 58.509 56.400 -0.119 0.000 0.894 43 E CB -0.747 28.951 29.700 -0.002 0.000 0.785 43 E HN 0.773 nan 8.360 nan 0.000 0.472 44 Y N 1.336 121.379 120.300 -0.429 0.000 2.089 44 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 44 Y C 2.596 178.373 175.900 -0.205 0.000 1.139 44 Y CA 3.029 60.840 58.100 -0.481 0.000 1.123 44 Y CB -1.014 37.414 38.460 -0.053 0.000 0.980 44 Y HN 0.061 nan 8.280 nan 0.000 0.493 45 K N 0.631 120.819 120.400 -0.353 0.000 2.144 45 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 45 K C 2.334 178.776 176.600 -0.263 0.000 1.047 45 K CA 2.278 58.339 56.287 -0.376 0.000 0.927 45 K CB -1.756 30.615 32.500 -0.215 0.000 0.716 45 K HN 0.687 nan 8.250 nan 0.000 0.454 46 A N -0.736 121.969 122.820 -0.191 0.000 1.874 46 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 46 A C 2.200 179.707 177.584 -0.128 0.000 1.189 46 A CA 1.518 53.472 52.037 -0.137 0.000 0.615 46 A CB -0.740 18.200 19.000 -0.099 0.000 0.830 46 A HN 0.884 nan 8.150 nan 0.000 0.443 47 W N 0.610 121.701 121.300 -0.349 0.000 2.353 47 W HA -0.159 4.501 4.660 -0.000 0.000 0.319 47 W C 1.687 178.114 176.519 -0.153 0.000 1.207 47 W CA 1.875 59.046 57.345 -0.289 0.000 1.291 47 W CB -0.537 28.599 29.460 -0.540 0.000 1.159 47 W HN 0.266 nan 8.180 nan 0.000 0.478 48 L N 0.994 121.939 121.223 -0.463 0.000 2.012 48 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 48 L C 2.419 178.967 176.870 -0.535 0.000 1.073 48 L CA 2.059 56.446 54.840 -0.755 0.000 0.748 48 L CB -1.116 40.745 42.059 -0.330 0.000 0.891 48 L HN 0.170 nan 8.230 nan 0.000 0.431 49 L N -0.964 120.050 121.223 -0.349 0.000 2.083 49 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 49 L C 2.518 179.302 176.870 -0.144 0.000 1.083 49 L CA 1.273 56.006 54.840 -0.178 0.000 0.752 49 L CB -1.620 40.380 42.059 -0.099 0.000 0.899 49 L HN 0.492 nan 8.230 nan 0.000 0.433 50 G N 0.530 109.203 108.800 -0.211 0.000 2.480 50 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 50 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 50 G C 1.581 176.367 174.900 -0.190 0.000 1.200 50 G CA 0.859 45.857 45.100 -0.169 0.000 0.782 50 G HN 0.206 nan 8.290 nan 0.000 0.554 51 L N 0.616 121.630 121.223 -0.348 0.000 1.971 51 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 51 L C 2.904 179.730 176.870 -0.073 0.000 1.072 51 L CA 1.594 56.283 54.840 -0.252 0.000 0.758 51 L CB -0.530 41.231 42.059 -0.497 0.000 0.889 51 L HN 0.248 nan 8.230 nan 0.000 0.433 52 L N -0.978 120.164 121.223 -0.135 0.000 2.021 52 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 52 L C 2.791 179.752 176.870 0.151 0.000 1.074 52 L CA 1.862 56.705 54.840 0.006 0.000 0.760 52 L CB -0.595 41.389 42.059 -0.125 0.000 0.889 52 L HN 0.296 nan 8.230 nan 0.000 0.433 53 R N -0.828 119.746 120.500 0.124 0.000 2.093 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 53 R C 2.308 178.620 176.300 0.022 0.000 1.101 53 R CA 0.539 56.695 56.100 0.095 0.000 0.979 53 R CB -0.200 30.133 30.300 0.054 0.000 0.877 53 R HN 0.303 nan 8.270 nan 0.000 0.441 54 Q N 0.427 120.207 119.800 -0.034 0.000 2.437 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.210 54 Q C 0.069 175.939 176.000 -0.216 0.000 0.972 54 Q CA 1.629 57.358 55.803 -0.124 0.000 0.903 54 Q CB 0.160 28.800 28.738 -0.163 0.000 0.967 54 Q HN 0.543 nan 8.270 nan 0.000 0.486 55 H N -1.834 117.237 119.070 0.001 0.000 2.581 55 H HA 0.294 4.850 4.556 -0.000 0.000 0.275 55 H C 0.654 176.004 175.328 0.037 0.000 1.126 55 H CA 0.310 56.367 56.048 0.015 0.000 1.097 55 H CB 0.817 30.587 29.762 0.012 0.000 1.626 55 H HN 0.371 nan 8.280 nan 0.000 0.565 56 G N 0.936 109.811 108.800 0.125 0.000 2.283 56 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 56 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 56 G C 0.147 175.138 174.900 0.151 0.000 1.029 56 G CA 0.387 45.550 45.100 0.105 0.000 0.840 56 G HN 0.439 nan 8.290 nan 0.000 0.505 57 C N -1.451 117.975 119.300 0.211 0.000 2.605 57 C HA 0.661 5.121 4.460 -0.000 0.000 0.404 57 C C 1.346 176.569 174.990 0.387 0.000 1.284 57 C CA 0.487 59.657 59.018 0.254 0.000 2.199 57 C CB 1.202 29.065 27.740 0.205 0.000 2.647 57 C HN 0.666 nan 8.230 nan 0.000 0.604 58 H N -0.318 118.897 119.070 0.242 0.000 2.276 58 H HA 0.270 4.826 4.556 -0.000 0.000 0.199 58 H C 0.600 176.101 175.328 0.288 0.000 0.867 58 H CA 0.042 56.237 56.048 0.245 0.000 0.948 58 H CB 0.285 30.093 29.762 0.075 0.000 1.251 58 H HN 0.523 nan 8.280 nan 0.000 0.388 59 R N 1.727 122.368 120.500 0.235 0.000 2.210 59 R HA 0.402 4.742 4.340 -0.000 0.000 0.338 59 R C -1.170 175.333 176.300 0.339 0.000 1.062 59 R CA -0.337 55.901 56.100 0.231 0.000 0.902 59 R CB 1.135 31.560 30.300 0.209 0.000 1.050 59 R HN 0.032 nan 8.270 nan 0.000 0.461 60 V N 5.078 125.146 119.914 0.257 0.000 2.555 60 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 60 V C -0.701 175.319 176.094 -0.123 0.000 1.038 60 V CA -0.966 61.386 62.300 0.086 0.000 0.887 60 V CB 1.995 33.775 31.823 -0.072 0.000 0.991 60 V HN 0.479 nan 8.190 nan 0.000 0.434 61 L N 3.850 124.832 121.223 -0.400 0.000 2.316 61 L HA 0.625 4.965 4.340 -0.000 0.000 0.280 61 L C -0.692 176.041 176.870 -0.229 0.000 1.006 61 L CA -0.015 54.460 54.840 -0.608 0.000 0.836 61 L CB 1.390 42.722 42.059 -1.211 0.000 1.221 61 L HN 0.709 nan 8.230 nan 0.000 0.418 62 D N 3.527 123.869 120.400 -0.096 0.000 2.317 62 D HA 0.218 4.858 4.640 -0.000 0.000 0.234 62 D C 0.666 177.009 176.300 0.071 0.000 1.112 62 D CA -0.211 53.800 54.000 0.019 0.000 0.840 62 D CB 1.633 42.475 40.800 0.070 0.000 1.078 62 D HN 0.387 nan 8.370 nan 0.000 0.486 63 V N 1.758 121.758 119.914 0.142 0.000 3.621 63 V HA 0.550 4.670 4.120 -0.000 0.000 0.285 63 V C 0.750 177.068 176.094 0.373 0.000 1.346 63 V CA 0.454 62.907 62.300 0.255 0.000 1.104 63 V CB 0.017 32.060 31.823 0.368 0.000 0.913 63 V HN 0.519 nan 8.190 nan 0.000 0.432 64 A N -0.862 122.147 122.820 0.316 0.000 3.129 64 A HA 0.410 4.730 4.320 -0.000 0.000 0.282 64 A C 1.214 178.920 177.584 0.204 0.000 0.948 64 A CA 0.403 52.625 52.037 0.307 0.000 1.027 64 A CB -0.284 18.994 19.000 0.465 0.000 1.123 64 A HN 0.439 nan 8.150 nan 0.000 0.485 65 C N 0.186 119.582 119.300 0.162 0.000 2.304 65 C HA 0.048 4.508 4.460 -0.000 0.000 0.269 65 C C 2.351 177.436 174.990 0.158 0.000 1.136 65 C CA 2.655 61.769 59.018 0.161 0.000 1.796 65 C CB -1.158 26.666 27.740 0.139 0.000 2.017 65 C HN 2.176 nan 8.230 nan 0.000 0.431 66 G N -0.959 107.927 108.800 0.143 0.000 2.550 66 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.277 66 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.277 66 G C 0.862 175.846 174.900 0.140 0.000 1.190 66 G CA 1.544 46.727 45.100 0.138 0.000 0.971 66 G HN 1.583 nan 8.290 nan 0.000 0.559 67 T N -0.926 113.686 114.554 0.097 0.000 3.215 67 T HA 0.417 4.767 4.350 -0.000 0.000 0.254 67 T C 2.324 177.134 174.700 0.183 0.000 1.149 67 T CA 1.522 63.697 62.100 0.126 0.000 1.042 67 T CB -0.384 68.475 68.868 -0.016 0.000 0.966 67 T HN 2.763 nan 8.240 nan 0.000 0.534 68 G N 0.834 109.755 108.800 0.201 0.000 2.153 68 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 68 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 68 G C 0.903 175.929 174.900 0.210 0.000 0.994 68 G CA 0.483 45.771 45.100 0.313 0.000 0.698 68 G HN 1.129 nan 8.290 nan 0.000 0.521 69 V N -2.143 117.830 119.914 0.098 0.000 2.407 69 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 69 V C 2.277 178.475 176.094 0.174 0.000 1.055 69 V CA 2.369 64.716 62.300 0.080 0.000 1.049 69 V CB -0.396 31.354 31.823 -0.121 0.000 0.662 69 V HN 0.329 nan 8.190 nan 0.000 0.455 70 D N 0.874 121.393 120.400 0.200 0.000 2.123 70 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 70 D C 2.480 178.790 176.300 0.015 0.000 0.976 70 D CA 1.723 55.831 54.000 0.181 0.000 0.831 70 D CB -0.158 40.775 40.800 0.221 0.000 0.974 70 D HN 0.522 nan 8.370 nan 0.000 0.469 71 S N 0.991 116.694 115.700 0.005 0.000 2.356 71 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 71 S C 2.270 176.593 174.600 -0.461 0.000 1.032 71 S CA 0.528 58.632 58.200 -0.160 0.000 1.005 71 S CB -0.252 62.989 63.200 0.068 0.000 0.867 71 S HN 0.239 nan 8.310 nan 0.000 0.449 72 I N 1.514 121.838 120.570 -0.410 0.000 2.194 72 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 72 I C 2.605 178.595 176.117 -0.211 0.000 1.093 72 I CA 1.352 62.423 61.300 -0.381 0.000 1.355 72 I CB -0.336 37.642 38.000 -0.037 0.000 1.046 72 I HN 0.323 nan 8.210 nan 0.000 0.413 73 M N 0.489 120.022 119.600 -0.110 0.000 2.080 73 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 73 M C 2.379 178.602 176.300 -0.130 0.000 1.068 73 M CA 2.022 57.270 55.300 -0.088 0.000 1.109 73 M CB -0.157 32.392 32.600 -0.084 0.000 1.342 73 M HN 0.236 nan 8.290 nan 0.000 0.405 74 L N -0.887 120.218 121.223 -0.197 0.000 2.046 74 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 74 L C 2.384 179.178 176.870 -0.127 0.000 1.077 74 L CA 0.866 55.605 54.840 -0.168 0.000 0.747 74 L CB -0.862 41.006 42.059 -0.319 0.000 0.896 74 L HN 0.142 nan 8.230 nan 0.000 0.432 75 V N -0.092 119.580 119.914 -0.402 0.000 2.343 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 75 V C 2.426 178.303 176.094 -0.361 0.000 1.051 75 V CA 1.741 63.712 62.300 -0.550 0.000 1.036 75 V CB -0.370 30.722 31.823 -1.219 0.000 0.654 75 V HN 0.440 nan 8.190 nan 0.000 0.451 76 E N -0.292 119.757 120.200 -0.251 0.000 2.058 76 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 76 E C 1.983 178.568 176.600 -0.025 0.000 0.997 76 E CA 1.187 57.561 56.400 -0.044 0.000 0.801 76 E CB -0.093 29.633 29.700 0.042 0.000 0.746 76 E HN 0.494 nan 8.360 nan 0.000 0.450 77 E N -0.591 119.610 120.200 0.002 0.000 2.526 77 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 77 E C 0.999 177.567 176.600 -0.053 0.000 1.091 77 E CA 0.698 57.116 56.400 0.030 0.000 0.880 77 E CB 0.358 30.150 29.700 0.152 0.000 0.873 77 E HN 0.457 nan 8.360 nan 0.000 0.527 78 G N 0.681 109.441 108.800 -0.066 0.000 2.157 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 78 G C 0.181 174.962 174.900 -0.199 0.000 0.979 78 G CA -0.013 45.011 45.100 -0.127 0.000 0.650 78 G HN 0.229 nan 8.290 nan 0.000 0.529 79 F N 1.393 121.242 119.950 -0.168 0.000 2.440 79 F HA 0.517 5.044 4.527 -0.000 0.000 0.323 79 F C 1.307 176.900 175.800 -0.344 0.000 1.192 79 F CA 0.529 58.350 58.000 -0.298 0.000 1.252 79 F CB 1.077 39.939 39.000 -0.231 0.000 1.214 79 F HN 0.186 nan 8.300 nan 0.000 0.578 80 S N 2.090 117.631 115.700 -0.265 0.000 2.448 80 S HA 0.576 5.046 4.470 -0.000 0.000 0.320 80 S C -1.109 173.499 174.600 0.013 0.000 1.071 80 S CA -0.661 57.465 58.200 -0.122 0.000 1.113 80 S CB 0.888 64.014 63.200 -0.124 0.000 0.972 80 S HN 0.692 nan 8.310 nan 0.000 0.465 81 V N 6.133 126.080 119.914 0.055 0.000 2.540 81 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 81 V C -0.755 175.489 176.094 0.250 0.000 1.035 81 V CA -0.990 61.370 62.300 0.099 0.000 0.873 81 V CB 1.751 33.556 31.823 -0.030 0.000 0.992 81 V HN 1.049 nan 8.190 nan 0.000 0.428 82 M N 5.663 125.379 119.600 0.195 0.000 2.268 82 M HA 0.634 5.114 4.480 -0.000 0.000 0.344 82 M C -0.755 175.611 176.300 0.109 0.000 1.106 82 M CA -0.081 55.325 55.300 0.177 0.000 1.010 82 M CB 1.641 34.351 32.600 0.183 0.000 1.649 82 M HN 0.843 nan 8.290 nan 0.000 0.443 83 S N 4.548 120.345 115.700 0.161 0.000 2.532 83 S HA 0.737 5.207 4.470 -0.000 0.000 0.299 83 S C -0.680 173.959 174.600 0.064 0.000 1.105 83 S CA -0.901 57.388 58.200 0.149 0.000 1.018 83 S CB 1.655 65.050 63.200 0.325 0.000 1.021 83 S HN 0.649 nan 8.310 nan 0.000 0.483 84 V N -0.718 119.229 119.914 0.055 0.000 3.001 84 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 84 V C -1.041 175.069 176.094 0.028 0.000 1.099 84 V CA -0.638 61.680 62.300 0.029 0.000 0.989 84 V CB 2.116 33.956 31.823 0.027 0.000 1.040 84 V HN 0.845 nan 8.190 nan 0.000 0.434 85 D N 0.728 121.120 120.400 -0.013 0.000 2.599 85 D HA 0.677 5.317 4.640 -0.000 0.000 0.252 85 D C 0.261 176.502 176.300 -0.098 0.000 1.232 85 D CA 0.060 54.026 54.000 -0.056 0.000 0.819 85 D CB 2.698 43.498 40.800 -0.001 0.000 1.401 85 D HN 0.832 nan 8.370 nan 0.000 0.429 86 A N 0.609 123.330 122.820 -0.165 0.000 2.238 86 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 86 A C 0.794 178.329 177.584 -0.082 0.000 1.179 86 A CA 0.310 52.263 52.037 -0.141 0.000 0.827 86 A CB 0.118 18.993 19.000 -0.209 0.000 0.856 86 A HN 0.194 nan 8.150 nan 0.000 0.488 87 S N 0.293 115.963 115.700 -0.049 0.000 2.410 87 S HA 0.285 4.755 4.470 -0.000 0.000 0.304 87 S C 0.077 174.691 174.600 0.023 0.000 1.095 87 S CA -0.635 57.562 58.200 -0.004 0.000 1.089 87 S CB 0.344 63.569 63.200 0.042 0.000 0.968 87 S HN 0.306 nan 8.310 nan 0.000 0.480 88 D N 4.647 125.051 120.400 0.008 0.000 2.144 88 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 88 D C 2.332 178.661 176.300 0.049 0.000 0.984 88 D CA 1.681 55.687 54.000 0.009 0.000 0.834 88 D CB -0.160 40.633 40.800 -0.012 0.000 0.955 88 D HN 0.742 nan 8.370 nan 0.000 0.465 89 K N 0.622 121.079 120.400 0.095 0.000 2.211 89 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 89 K C 2.023 178.833 176.600 0.350 0.000 1.050 89 K CA 1.168 57.575 56.287 0.200 0.000 0.945 89 K CB -0.622 32.004 32.500 0.209 0.000 0.732 89 K HN 0.224 nan 8.250 nan 0.000 0.451 90 M N -0.565 119.215 119.600 0.300 0.000 2.447 90 M HA 0.218 4.698 4.480 -0.000 0.000 0.266 90 M C 2.367 178.810 176.300 0.239 0.000 1.120 90 M CA 0.591 56.086 55.300 0.326 0.000 1.166 90 M CB -0.105 32.647 32.600 0.253 0.000 1.349 90 M HN 0.140 nan 8.290 nan 0.000 0.463 91 L N 0.969 122.268 121.223 0.127 0.000 2.079 91 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 91 L C 2.615 179.502 176.870 0.029 0.000 1.081 91 L CA 1.377 56.253 54.840 0.061 0.000 0.752 91 L CB -0.677 41.384 42.059 0.004 0.000 0.896 91 L HN 0.360 nan 8.230 nan 0.000 0.433 92 K N -0.163 120.232 120.400 -0.009 0.000 2.097 92 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 92 K C 2.009 178.499 176.600 -0.182 0.000 1.052 92 K CA 2.288 58.482 56.287 -0.156 0.000 0.932 92 K CB -0.320 31.996 32.500 -0.307 0.000 0.716 92 K HN 0.243 nan 8.250 nan 0.000 0.455 93 Y N -0.394 119.922 120.300 0.026 0.000 2.395 93 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 93 Y C 2.301 178.247 175.900 0.077 0.000 1.123 93 Y CA 0.769 58.891 58.100 0.036 0.000 1.227 93 Y CB -0.199 38.266 38.460 0.009 0.000 1.012 93 Y HN 0.209 nan 8.280 nan 0.000 0.552 94 A N 0.209 123.155 122.820 0.211 0.000 1.873 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 94 A C 2.146 179.755 177.584 0.040 0.000 1.186 94 A CA 1.369 53.525 52.037 0.199 0.000 0.616 94 A CB -1.055 18.029 19.000 0.140 0.000 0.823 94 A HN 0.427 nan 8.150 nan 0.000 0.442 95 L N -0.415 120.776 121.223 -0.053 0.000 2.042 95 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 95 L C 2.633 179.531 176.870 0.048 0.000 1.076 95 L CA 1.932 56.726 54.840 -0.077 0.000 0.749 95 L CB -0.402 41.600 42.059 -0.096 0.000 0.893 95 L HN 0.416 nan 8.230 nan 0.000 0.432 96 K N 0.000 120.433 120.400 0.054 0.000 2.097 96 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 96 K C 2.091 178.807 176.600 0.192 0.000 1.049 96 K CA 1.714 58.063 56.287 0.104 0.000 0.933 96 K CB 0.113 32.628 32.500 0.026 0.000 0.717 96 K HN 0.127 nan 8.250 nan 0.000 0.442 97 E N 0.821 121.149 120.200 0.213 0.000 2.076 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 97 E C 1.985 178.743 176.600 0.264 0.000 0.979 97 E CA 1.103 57.642 56.400 0.233 0.000 0.807 97 E CB -0.054 29.831 29.700 0.309 0.000 0.761 97 E HN 0.195 nan 8.360 nan 0.000 0.454 98 R N -0.281 120.454 120.500 0.391 0.000 2.080 98 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 98 R C 2.348 178.811 176.300 0.271 0.000 1.137 98 R CA 1.781 58.156 56.100 0.458 0.000 0.943 98 R CB -0.791 29.674 30.300 0.276 0.000 0.846 98 R HN 0.467 nan 8.270 nan 0.000 0.431 99 W N 1.714 123.056 121.300 0.069 0.000 2.342 99 W HA -0.205 4.455 4.660 -0.000 0.000 0.297 99 W C 1.082 177.610 176.519 0.014 0.000 1.213 99 W CA 1.285 58.649 57.345 0.032 0.000 1.251 99 W CB -0.385 29.077 29.460 0.003 0.000 1.136 99 W HN 0.201 nan 8.180 nan 0.000 0.526 100 N N 0.694 119.399 118.700 0.009 0.000 2.223 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 100 N C 1.186 176.570 175.510 -0.209 0.000 1.016 100 N CA 1.238 54.224 53.050 -0.107 0.000 0.863 100 N CB -0.424 38.066 38.487 0.004 0.000 0.983 100 N HN 0.275 nan 8.380 nan 0.000 0.429 101 R N 0.923 121.293 120.500 -0.216 0.000 2.586 101 R HA 0.176 4.516 4.340 -0.000 0.000 0.306 101 R C 1.501 177.681 176.300 -0.201 0.000 1.079 101 R CA -0.177 55.725 56.100 -0.329 0.000 1.083 101 R CB 0.358 30.203 30.300 -0.758 0.000 1.306 101 R HN 0.233 nan 8.270 nan 0.000 0.567 102 R N 1.052 121.425 120.500 -0.211 0.000 2.189 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 102 R C 0.860 177.102 176.300 -0.095 0.000 1.074 102 R CA 1.013 57.026 56.100 -0.145 0.000 0.991 102 R CB 0.195 30.266 30.300 -0.382 0.000 0.883 102 R HN -0.036 nan 8.270 nan 0.000 0.457 103 K N 1.108 121.431 120.400 -0.129 0.000 2.305 103 K HA 0.018 4.338 4.320 -0.000 0.000 0.199 103 K C -0.016 176.579 176.600 -0.008 0.000 1.047 103 K CA 0.508 56.751 56.287 -0.073 0.000 0.976 103 K CB 0.116 32.560 32.500 -0.093 0.000 0.765 103 K HN 0.424 nan 8.250 nan 0.000 0.474 104 E N 2.207 122.415 120.200 0.013 0.000 2.351 104 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 104 E C -1.931 174.769 176.600 0.167 0.000 1.031 104 E CA -1.524 54.931 56.400 0.092 0.000 0.911 104 E CB 0.697 30.470 29.700 0.122 0.000 0.986 104 E HN -0.048 nan 8.360 nan 0.000 0.446 105 P HA -0.165 nan 4.420 nan 0.000 0.219 105 P C 1.411 178.787 177.300 0.126 0.000 1.150 105 P CA 1.332 64.495 63.100 0.106 0.000 0.814 105 P CB 0.192 31.933 31.700 0.068 0.000 0.787 106 S N -1.331 114.444 115.700 0.125 0.000 2.419 106 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 106 S C 1.694 176.282 174.600 -0.020 0.000 1.019 106 S CA 1.461 59.686 58.200 0.042 0.000 0.982 106 S CB -1.508 61.697 63.200 0.009 0.000 0.789 106 S HN 0.030 nan 8.310 nan 0.000 0.490 107 F N 0.506 120.515 119.950 0.100 0.000 2.530 107 F HA 0.127 4.654 4.527 -0.000 0.000 0.292 107 F C 2.054 177.989 175.800 0.225 0.000 1.109 107 F CA 0.333 58.452 58.000 0.198 0.000 1.450 107 F CB 0.115 39.219 39.000 0.174 0.000 1.114 107 F HN 0.173 nan 8.300 nan 0.000 0.560 108 D N 0.100 120.675 120.400 0.291 0.000 2.178 108 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 108 D C 1.206 177.614 176.300 0.179 0.000 0.980 108 D CA 1.120 55.239 54.000 0.199 0.000 0.842 108 D CB -0.103 40.776 40.800 0.131 0.000 0.948 108 D HN 0.027 nan 8.370 nan 0.000 0.472 109 N N -0.236 118.566 118.700 0.170 0.000 2.279 109 N HA 0.030 4.770 4.740 -0.000 0.000 0.226 109 N C -0.790 174.847 175.510 0.211 0.000 1.126 109 N CA -0.201 52.939 53.050 0.151 0.000 0.846 109 N CB 0.005 38.555 38.487 0.106 0.000 1.050 109 N HN 0.267 nan 8.380 nan 0.000 0.502 110 W N 1.818 123.124 121.300 0.009 0.000 2.351 110 W HA 0.392 5.052 4.660 -0.000 0.000 0.311 110 W C -0.810 175.734 176.519 0.043 0.000 1.168 110 W CA -0.898 56.439 57.345 -0.013 0.000 1.200 110 W CB 0.592 30.016 29.460 -0.060 0.000 1.221 110 W HN -0.340 nan 8.180 nan 0.000 0.519 111 V N 9.054 129.061 119.914 0.156 0.000 2.384 111 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 111 V C -0.034 175.946 176.094 -0.191 0.000 1.020 111 V CA -0.815 61.467 62.300 -0.030 0.000 0.850 111 V CB 0.961 32.832 31.823 0.079 0.000 0.987 111 V HN 0.358 nan 8.190 nan 0.000 0.436 112 I N 4.424 124.809 120.570 -0.308 0.000 2.406 112 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 112 I C -0.285 175.745 176.117 -0.145 0.000 0.999 112 I CA -0.227 60.890 61.300 -0.306 0.000 1.124 112 I CB 2.038 39.727 38.000 -0.518 0.000 1.289 112 I HN 0.577 nan 8.210 nan 0.000 0.441 113 E N 3.754 123.907 120.200 -0.079 0.000 2.445 113 E HA 0.406 4.756 4.350 -0.000 0.000 0.279 113 E C -1.507 175.076 176.600 -0.028 0.000 1.018 113 E CA -0.732 55.644 56.400 -0.041 0.000 0.816 113 E CB 1.808 31.504 29.700 -0.007 0.000 1.356 113 E HN 0.424 nan 8.360 nan 0.000 0.462 114 E N 0.394 120.581 120.200 -0.023 0.000 2.249 114 E HA 0.694 5.044 4.350 -0.000 0.000 0.280 114 E C -1.127 175.464 176.600 -0.017 0.000 1.016 114 E CA -0.723 55.662 56.400 -0.026 0.000 0.830 114 E CB 1.563 31.246 29.700 -0.029 0.000 1.081 114 E HN 0.398 nan 8.360 nan 0.000 0.395 115 A N 3.649 126.448 122.820 -0.034 0.000 2.540 115 A HA 0.359 4.679 4.320 -0.000 0.000 0.297 115 A C -1.286 176.242 177.584 -0.092 0.000 1.056 115 A CA -0.835 51.186 52.037 -0.027 0.000 0.700 115 A CB 1.495 20.507 19.000 0.021 0.000 1.280 115 A HN 0.553 nan 8.150 nan 0.000 0.398 116 N N 1.705 120.370 118.700 -0.057 0.000 2.400 116 N HA 0.202 4.942 4.740 -0.000 0.000 0.288 116 N C 0.528 176.068 175.510 0.050 0.000 1.024 116 N CA -0.488 52.508 53.050 -0.090 0.000 0.894 116 N CB 0.764 39.231 38.487 -0.033 0.000 1.173 116 N HN 0.739 nan 8.380 nan 0.000 0.487 117 W N 2.815 124.160 121.300 0.075 0.000 2.305 117 W HA -0.151 4.509 4.660 -0.000 0.000 0.308 117 W C 1.765 178.328 176.519 0.074 0.000 1.226 117 W CA 0.523 57.923 57.345 0.092 0.000 1.253 117 W CB -0.697 28.846 29.460 0.137 0.000 1.146 117 W HN 0.573 nan 8.180 nan 0.000 0.507 118 L N -0.040 121.351 121.223 0.280 0.000 2.362 118 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 118 L C 1.840 178.783 176.870 0.121 0.000 1.134 118 L CA 1.784 56.730 54.840 0.176 0.000 0.807 118 L CB -0.962 41.173 42.059 0.126 0.000 0.927 118 L HN 0.013 nan 8.230 nan 0.000 0.447 119 T N -5.022 109.600 114.554 0.113 0.000 3.231 119 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 119 T C 1.225 175.980 174.700 0.092 0.000 1.001 119 T CA -0.364 61.785 62.100 0.082 0.000 0.920 119 T CB 0.199 69.100 68.868 0.053 0.000 1.140 119 T HN -0.023 nan 8.240 nan 0.000 0.525 120 L N 3.264 124.567 121.223 0.132 0.000 2.129 120 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 120 L C 2.062 178.998 176.870 0.109 0.000 1.087 120 L CA 2.163 57.088 54.840 0.141 0.000 0.757 120 L CB -0.505 41.678 42.059 0.207 0.000 0.896 120 L HN 0.485 nan 8.230 nan 0.000 0.434 121 D N -1.739 118.714 120.400 0.088 0.000 2.350 121 D HA -0.214 4.426 4.640 -0.000 0.000 0.216 121 D C 1.677 178.016 176.300 0.064 0.000 0.968 121 D CA 0.853 54.895 54.000 0.070 0.000 0.894 121 D CB 0.019 40.849 40.800 0.050 0.000 0.909 121 D HN 0.234 nan 8.370 nan 0.000 0.520 122 K N -0.783 119.654 120.400 0.062 0.000 2.477 122 K HA 0.133 4.453 4.320 -0.000 0.000 0.208 122 K C 0.349 176.978 176.600 0.050 0.000 1.117 122 K CA 0.046 56.363 56.287 0.049 0.000 1.039 122 K CB 1.014 33.538 32.500 0.041 0.000 0.937 122 K HN -0.161 nan 8.250 nan 0.000 0.570 123 D N -0.994 119.443 120.400 0.062 0.000 2.470 123 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 123 D C -0.526 175.816 176.300 0.071 0.000 1.054 123 D CA 0.409 54.443 54.000 0.056 0.000 0.896 123 D CB 1.061 41.893 40.800 0.054 0.000 1.118 123 D HN -0.197 nan 8.370 nan 0.000 0.497 124 V N 1.738 121.710 119.914 0.097 0.000 2.378 124 V HA 0.516 4.636 4.120 -0.000 0.000 0.288 124 V C 0.208 176.382 176.094 0.133 0.000 1.016 124 V CA -0.945 61.434 62.300 0.132 0.000 0.840 124 V CB 1.114 33.040 31.823 0.172 0.000 0.994 124 V HN 0.145 nan 8.190 nan 0.000 0.431 125 L N 3.930 125.221 121.223 0.114 0.000 2.312 125 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 125 L C 1.237 178.161 176.870 0.090 0.000 1.091 125 L CA 0.347 55.237 54.840 0.083 0.000 0.846 125 L CB -0.068 42.023 42.059 0.054 0.000 1.219 125 L HN 0.949 nan 8.230 nan 0.000 0.439 126 S N 1.371 117.131 115.700 0.100 0.000 2.561 126 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 126 S C 1.525 176.076 174.600 -0.082 0.000 0.977 126 S CA 0.576 58.831 58.200 0.093 0.000 0.926 126 S CB -0.591 62.725 63.200 0.193 0.000 0.769 126 S HN 2.449 nan 8.310 nan 0.000 0.533 127 G N 2.671 111.445 108.800 -0.045 0.000 2.574 127 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.286 127 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.286 127 G C 0.115 174.983 174.900 -0.054 0.000 1.212 127 G CA 0.527 45.589 45.100 -0.065 0.000 0.979 127 G HN 0.370 nan 8.290 nan 0.000 0.557 128 D N 2.480 122.839 120.400 -0.069 0.000 2.347 128 D HA 0.422 5.062 4.640 -0.000 0.000 0.215 128 D C 1.317 177.598 176.300 -0.033 0.000 0.976 128 D CA 2.363 56.339 54.000 -0.039 0.000 0.884 128 D CB 0.059 40.842 40.800 -0.029 0.000 0.915 128 D HN 1.595 nan 8.370 nan 0.000 0.526 129 G N -0.898 107.849 108.800 -0.088 0.000 2.347 129 G HA2 0.057 4.017 3.960 -0.000 0.000 0.477 129 G HA3 0.057 4.017 3.960 -0.000 0.000 0.477 129 G C -1.334 173.485 174.900 -0.135 0.000 1.349 129 G CA -1.132 43.953 45.100 -0.025 0.000 1.000 129 G HN 0.000 nan 8.290 nan 0.000 0.605 130 F N 0.269 120.256 119.950 0.062 0.000 2.432 130 F HA 0.460 4.987 4.527 -0.000 0.000 0.329 130 F C 1.393 177.233 175.800 0.067 0.000 1.076 130 F CA -0.414 57.625 58.000 0.066 0.000 1.018 130 F CB 1.705 40.744 39.000 0.065 0.000 1.201 130 F HN 0.428 nan 8.300 nan 0.000 0.489 131 D N 1.280 121.835 120.400 0.258 0.000 2.144 131 D HA 0.034 4.674 4.640 -0.000 0.000 0.199 131 D C 0.280 176.671 176.300 0.151 0.000 0.984 131 D CA 1.139 55.246 54.000 0.178 0.000 0.834 131 D CB 0.046 40.958 40.800 0.186 0.000 0.955 131 D HN 0.383 nan 8.370 nan 0.000 0.465 132 A N -0.094 122.824 122.820 0.164 0.000 2.488 132 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 132 A C -1.170 176.452 177.584 0.063 0.000 1.044 132 A CA -0.603 51.483 52.037 0.082 0.000 0.693 132 A CB 1.878 20.884 19.000 0.010 0.000 1.272 132 A HN -0.102 nan 8.150 nan 0.000 0.402 133 V N 3.837 123.782 119.914 0.052 0.000 2.409 133 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 133 V C -0.039 176.072 176.094 0.028 0.000 1.020 133 V CA -0.301 62.001 62.300 0.003 0.000 0.848 133 V CB 1.158 32.998 31.823 0.027 0.000 0.990 133 V HN 0.854 nan 8.190 nan 0.000 0.430 134 I N 2.043 122.620 120.570 0.012 0.000 2.562 134 I HA 0.830 5.000 4.170 -0.000 0.000 0.301 134 I C -0.464 175.706 176.117 0.088 0.000 1.003 134 I CA -0.351 60.984 61.300 0.058 0.000 1.127 134 I CB 1.934 39.960 38.000 0.044 0.000 1.304 134 I HN 0.651 nan 8.210 nan 0.000 0.446 135 C N 7.272 126.640 119.300 0.114 0.000 3.296 135 C HA 0.614 5.074 4.460 -0.000 0.000 0.317 135 C C -0.633 174.430 174.990 0.123 0.000 1.040 135 C CA -0.394 58.710 59.018 0.143 0.000 1.352 135 C CB -0.908 26.903 27.740 0.117 0.000 1.797 135 C HN 0.882 nan 8.230 nan 0.000 0.552 136 L N 3.190 124.454 121.223 0.069 0.000 2.267 136 L HA 0.837 5.177 4.340 -0.000 0.000 0.264 136 L C 1.342 178.122 176.870 -0.150 0.000 1.021 136 L CA -0.130 54.669 54.840 -0.069 0.000 0.861 136 L CB 0.860 42.791 42.059 -0.215 0.000 1.443 136 L HN 0.697 nan 8.230 nan 0.000 0.475 137 G N 1.075 109.622 108.800 -0.422 0.000 2.246 137 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 137 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 137 G C 0.518 175.530 174.900 0.188 0.000 1.055 137 G CA 0.726 45.731 45.100 -0.158 0.000 0.851 137 G HN 0.829 nan 8.290 nan 0.000 0.500 138 N N -1.635 117.219 118.700 0.257 0.000 2.708 138 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 138 N C 1.471 177.070 175.510 0.148 0.000 1.123 138 N CA 1.867 55.082 53.050 0.276 0.000 0.739 138 N CB -1.280 37.394 38.487 0.311 0.000 1.113 138 N HN 0.644 nan 8.380 nan 0.000 0.561 139 S N -1.151 114.598 115.700 0.082 0.000 2.447 139 S HA 0.001 4.471 4.470 -0.000 0.000 0.233 139 S C 1.266 175.910 174.600 0.074 0.000 1.006 139 S CA 0.756 58.877 58.200 -0.132 0.000 0.957 139 S CB -0.209 63.128 63.200 0.227 0.000 0.773 139 S HN 0.522 nan 8.310 nan 0.000 0.507 140 F N 2.445 122.423 119.950 0.047 0.000 2.325 140 F HA 0.143 4.670 4.527 -0.000 0.000 0.299 140 F C 2.092 177.977 175.800 0.142 0.000 1.090 140 F CA 0.568 58.545 58.000 -0.039 0.000 1.392 140 F CB -0.396 38.477 39.000 -0.212 0.000 1.053 140 F HN 0.176 nan 8.300 nan 0.000 0.521 141 A N -0.897 122.075 122.820 0.253 0.000 2.225 141 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 141 A C 1.655 179.465 177.584 0.377 0.000 1.164 141 A CA 1.385 53.660 52.037 0.396 0.000 0.710 141 A CB -1.388 17.968 19.000 0.593 0.000 0.780 141 A HN 0.693 nan 8.150 nan 0.000 0.473 142 H N -2.030 117.206 119.070 0.277 0.000 2.470 142 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 142 H C 0.286 175.669 175.328 0.091 0.000 1.033 142 H CA -0.051 56.090 56.048 0.154 0.000 1.331 142 H CB 0.137 30.014 29.762 0.191 0.000 1.414 142 H HN 0.402 nan 8.280 nan 0.000 0.545 143 L N 4.234 125.563 121.223 0.178 0.000 2.325 143 L HA 0.186 4.526 4.340 -0.000 0.000 0.284 143 L C -2.245 174.692 176.870 0.111 0.000 1.089 143 L CA -2.140 52.763 54.840 0.106 0.000 0.836 143 L CB 0.426 42.488 42.059 0.004 0.000 1.184 143 L HN -0.100 nan 8.230 nan 0.000 0.444 144 P HA 0.091 nan 4.420 nan 0.000 0.274 144 P C -1.038 176.316 177.300 0.090 0.000 1.246 144 P CA -0.381 62.794 63.100 0.126 0.000 0.795 144 P CB 0.721 32.450 31.700 0.050 0.000 1.006 145 D N 0.460 120.873 120.400 0.021 0.000 2.767 145 D HA 0.104 4.744 4.640 -0.000 0.000 0.241 145 D C 0.750 177.065 176.300 0.025 0.000 1.187 145 D CA -0.341 53.569 54.000 -0.149 0.000 0.999 145 D CB -1.179 39.590 40.800 -0.051 0.000 1.042 145 D HN 0.102 nan 8.370 nan 0.000 0.510 146 C N 1.413 120.714 119.300 0.002 0.000 2.435 146 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 146 C C 2.696 177.705 174.990 0.031 0.000 1.321 146 C CA 1.397 60.441 59.018 0.043 0.000 1.752 146 C CB -0.664 27.091 27.740 0.025 0.000 1.959 146 C HN 0.715 nan 8.230 nan 0.000 0.500 147 K N -0.762 119.635 120.400 -0.006 0.000 2.031 147 K HA 0.298 4.618 4.320 -0.000 0.000 0.205 147 K C 1.775 178.372 176.600 -0.005 0.000 1.049 147 K CA 2.386 58.666 56.287 -0.012 0.000 0.939 147 K CB -0.974 31.508 32.500 -0.029 0.000 0.717 147 K HN 0.877 nan 8.250 nan 0.000 0.438 148 G N 0.516 109.316 108.800 -0.000 0.000 3.131 148 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.198 148 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.198 148 G C -0.184 174.714 174.900 -0.003 0.000 1.435 148 G CA 0.328 45.431 45.100 0.006 0.000 1.016 148 G HN 0.836 nan 8.290 nan 0.000 0.499 149 D N 1.559 121.944 120.400 -0.024 0.000 2.362 149 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 149 D C 0.691 176.940 176.300 -0.084 0.000 1.132 149 D CA -0.158 53.823 54.000 -0.031 0.000 0.907 149 D CB 0.431 41.215 40.800 -0.027 0.000 1.195 149 D HN 0.447 nan 8.370 nan 0.000 0.429 150 Q N 0.160 119.906 119.800 -0.089 0.000 2.292 150 Q HA -0.004 4.336 4.340 -0.000 0.000 0.235 150 Q C 1.300 177.190 176.000 -0.183 0.000 0.910 150 Q CA -0.135 55.529 55.803 -0.233 0.000 0.952 150 Q CB -0.147 28.522 28.738 -0.114 0.000 1.089 150 Q HN 0.618 nan 8.270 nan 0.000 0.431 151 S N -0.056 115.571 115.700 -0.120 0.000 2.383 151 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 151 S C 1.446 176.024 174.600 -0.036 0.000 1.030 151 S CA 1.396 59.561 58.200 -0.057 0.000 1.002 151 S CB 0.032 63.209 63.200 -0.038 0.000 0.829 151 S HN 0.499 nan 8.310 nan 0.000 0.467 152 E N 0.366 120.520 120.200 -0.076 0.000 2.152 152 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 152 E C 1.978 178.662 176.600 0.141 0.000 0.983 152 E CA 1.229 57.636 56.400 0.013 0.000 0.818 152 E CB -0.306 29.397 29.700 0.004 0.000 0.758 152 E HN 0.790 nan 8.360 nan 0.000 0.467 153 H N 0.285 119.370 119.070 0.025 0.000 2.321 153 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 153 H C 2.231 177.625 175.328 0.110 0.000 1.087 153 H CA 0.707 56.832 56.048 0.129 0.000 1.319 153 H CB 0.073 29.900 29.762 0.108 0.000 1.379 153 H HN -0.050 nan 8.280 nan 0.000 0.501 154 R N 0.391 120.980 120.500 0.148 0.000 2.152 154 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 154 R C 2.121 178.430 176.300 0.016 0.000 1.117 154 R CA 0.840 56.961 56.100 0.035 0.000 0.981 154 R CB -0.057 30.245 30.300 0.004 0.000 0.870 154 R HN 0.198 nan 8.270 nan 0.000 0.451 155 L N -0.309 120.947 121.223 0.055 0.000 2.127 155 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 155 L C 2.099 179.013 176.870 0.073 0.000 1.080 155 L CA 1.741 56.610 54.840 0.049 0.000 0.768 155 L CB -0.540 41.554 42.059 0.058 0.000 0.924 155 L HN 0.079 nan 8.230 nan 0.000 0.444 156 A N -0.068 122.841 122.820 0.148 0.000 1.865 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 156 A C 2.250 179.839 177.584 0.008 0.000 1.191 156 A CA 2.318 54.469 52.037 0.190 0.000 0.623 156 A CB -1.079 18.127 19.000 0.343 0.000 0.826 156 A HN 0.493 nan 8.150 nan 0.000 0.444 157 L N -0.751 120.431 121.223 -0.068 0.000 2.141 157 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 157 L C 3.162 179.874 176.870 -0.263 0.000 1.094 157 L CA 1.606 56.265 54.840 -0.302 0.000 0.763 157 L CB -0.517 41.298 42.059 -0.407 0.000 0.908 157 L HN 0.517 nan 8.230 nan 0.000 0.437 158 K N -0.065 120.233 120.400 -0.171 0.000 2.148 158 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 158 K C 1.631 178.145 176.600 -0.144 0.000 1.050 158 K CA 1.640 57.817 56.287 -0.183 0.000 0.942 158 K CB -1.047 31.386 32.500 -0.111 0.000 0.724 158 K HN 0.496 nan 8.250 nan 0.000 0.446 159 N N -0.441 118.219 118.700 -0.066 0.000 2.250 159 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 159 N C 1.859 177.362 175.510 -0.012 0.000 1.017 159 N CA 1.120 54.167 53.050 -0.004 0.000 0.866 159 N CB -0.109 38.427 38.487 0.081 0.000 0.985 159 N HN 0.363 nan 8.380 nan 0.000 0.429 160 I N 1.526 122.060 120.570 -0.060 0.000 2.142 160 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 160 I C 2.463 178.502 176.117 -0.130 0.000 1.078 160 I CA 0.971 62.224 61.300 -0.079 0.000 1.343 160 I CB -0.254 37.637 38.000 -0.181 0.000 1.046 160 I HN 0.081 nan 8.210 nan 0.000 0.405 161 A N 0.078 122.717 122.820 -0.302 0.000 1.978 161 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 161 A C 2.445 179.857 177.584 -0.287 0.000 1.170 161 A CA 2.162 53.868 52.037 -0.551 0.000 0.636 161 A CB -0.926 17.318 19.000 -1.259 0.000 0.810 161 A HN 0.528 nan 8.150 nan 0.000 0.448 162 S N -1.027 114.572 115.700 -0.167 0.000 2.481 162 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 162 S C 1.744 176.365 174.600 0.035 0.000 0.996 162 S CA 1.259 59.424 58.200 -0.058 0.000 0.942 162 S CB -0.417 62.762 63.200 -0.034 0.000 0.768 162 S HN 0.406 nan 8.310 nan 0.000 0.520 163 M N 1.596 121.238 119.600 0.069 0.000 2.419 163 M HA 0.201 4.681 4.480 -0.000 0.000 0.264 163 M C 0.375 176.824 176.300 0.249 0.000 1.082 163 M CA 0.350 55.768 55.300 0.196 0.000 1.119 163 M CB -0.905 31.808 32.600 0.188 0.000 1.398 163 M HN 0.126 nan 8.290 nan 0.000 0.453 164 V N 1.940 121.957 119.914 0.172 0.000 2.530 164 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 164 V C 1.150 177.342 176.094 0.162 0.000 1.048 164 V CA -0.702 61.718 62.300 0.201 0.000 0.997 164 V CB 0.467 32.439 31.823 0.248 0.000 0.987 164 V HN 0.307 nan 8.190 nan 0.000 0.477 165 R N 4.129 124.715 120.500 0.144 0.000 2.817 165 R HA 0.065 4.405 4.340 -0.000 0.000 0.264 165 R C -2.285 174.075 176.300 0.099 0.000 1.009 165 R CA -1.005 55.153 56.100 0.096 0.000 1.133 165 R CB 0.199 30.550 30.300 0.084 0.000 1.013 165 R HN 0.463 nan 8.270 nan 0.000 0.453 166 P HA -0.012 nan 4.420 nan 0.000 0.265 166 P C 0.038 177.373 177.300 0.059 0.000 1.193 166 P CA 0.739 63.881 63.100 0.070 0.000 0.765 166 P CB 0.537 32.269 31.700 0.052 0.000 0.823 167 G N 1.924 110.754 108.800 0.050 0.000 2.179 167 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.257 167 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.257 167 G C 0.539 175.459 174.900 0.033 0.000 1.010 167 G CA -0.024 45.098 45.100 0.036 0.000 0.736 167 G HN 0.880 nan 8.290 nan 0.000 0.513 168 G N -1.674 107.152 108.800 0.044 0.000 2.601 168 G HA2 0.761 4.721 3.960 -0.000 0.000 0.317 168 G HA3 0.761 4.721 3.960 -0.000 0.000 0.317 168 G C -0.956 173.949 174.900 0.007 0.000 1.246 168 G CA -0.992 44.136 45.100 0.047 0.000 1.012 168 G HN 0.482 nan 8.290 nan 0.000 0.494 169 L N -0.369 120.859 121.223 0.010 0.000 2.334 169 L HA 0.629 4.968 4.340 -0.000 0.000 0.276 169 L C -0.709 176.201 176.870 0.066 0.000 1.014 169 L CA -0.945 53.876 54.840 -0.031 0.000 0.815 169 L CB 1.701 43.701 42.059 -0.099 0.000 1.268 169 L HN 0.387 nan 8.230 nan 0.000 0.428 170 L N 4.541 125.820 121.223 0.094 0.000 2.319 170 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 170 L C -1.102 175.849 176.870 0.135 0.000 1.005 170 L CA -0.301 54.634 54.840 0.157 0.000 0.828 170 L CB 1.694 43.944 42.059 0.318 0.000 1.227 170 L HN 0.280 nan 8.230 nan 0.000 0.415 171 V N 7.071 127.065 119.914 0.132 0.000 2.328 171 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 171 V C -0.158 176.056 176.094 0.199 0.000 1.021 171 V CA -0.371 62.044 62.300 0.191 0.000 0.838 171 V CB 1.210 33.158 31.823 0.209 0.000 0.999 171 V HN 0.716 nan 8.190 nan 0.000 0.447 172 I N 4.957 125.668 120.570 0.235 0.000 2.534 172 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 172 I C -1.300 174.973 176.117 0.260 0.000 1.077 172 I CA -0.321 61.104 61.300 0.208 0.000 1.051 172 I CB 2.183 40.275 38.000 0.154 0.000 1.234 172 I HN 0.800 nan 8.210 nan 0.000 0.425 173 D N 5.306 125.811 120.400 0.175 0.000 2.467 173 D HA 0.598 5.238 4.640 -0.000 0.000 0.245 173 D C -1.226 175.113 176.300 0.065 0.000 1.038 173 D CA -0.113 53.955 54.000 0.112 0.000 1.038 173 D CB 1.610 42.496 40.800 0.143 0.000 1.278 173 D HN 0.669 nan 8.370 nan 0.000 0.564 174 H N -3.124 115.957 119.070 0.018 0.000 3.094 174 H HA 0.506 5.062 4.556 -0.000 0.000 0.346 174 H C -0.769 174.521 175.328 -0.064 0.000 1.238 174 H CA -1.084 54.960 56.048 -0.007 0.000 1.209 174 H CB 0.830 30.486 29.762 -0.176 0.000 1.911 174 H HN 0.404 nan 8.280 nan 0.000 0.540 175 R N 0.847 121.243 120.500 -0.174 0.000 2.756 175 R HA 0.045 4.385 4.340 -0.000 0.000 0.264 175 R C 0.070 176.087 176.300 -0.472 0.000 1.026 175 R CA -0.296 55.371 56.100 -0.721 0.000 1.121 175 R CB 0.276 29.950 30.300 -1.044 0.000 0.999 175 R HN 0.728 nan 8.270 nan 0.000 0.449 176 N N 2.850 121.220 118.700 -0.550 0.000 2.498 176 N HA -0.075 4.665 4.740 -0.000 0.000 0.277 176 N C -0.426 175.007 175.510 -0.128 0.000 1.208 176 N CA 0.463 53.376 53.050 -0.228 0.000 1.029 176 N CB 0.047 38.280 38.487 -0.423 0.000 1.403 176 N HN 0.505 nan 8.380 nan 0.000 0.500 177 Y N 0.831 121.229 120.300 0.163 0.000 2.544 177 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 177 Y C 1.312 177.267 175.900 0.092 0.000 1.141 177 Y CA 0.265 58.418 58.100 0.089 0.000 1.299 177 Y CB 0.334 38.838 38.460 0.074 0.000 1.030 177 Y HN 0.433 nan 8.280 nan 0.000 0.543 178 D N -1.335 119.231 120.400 0.277 0.000 2.144 178 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 178 D C 1.725 178.119 176.300 0.156 0.000 0.978 178 D CA 1.213 55.336 54.000 0.206 0.000 0.833 178 D CB -0.488 40.454 40.800 0.236 0.000 0.961 178 D HN 0.299 nan 8.370 nan 0.000 0.470 179 Y N 1.049 121.373 120.300 0.039 0.000 2.133 179 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 179 Y C 2.003 177.887 175.900 -0.026 0.000 1.134 179 Y CA 1.205 59.290 58.100 -0.025 0.000 1.133 179 Y CB -0.336 38.061 38.460 -0.106 0.000 0.987 179 Y HN -0.090 nan 8.280 nan 0.000 0.502 180 I N -0.272 120.311 120.570 0.020 0.000 2.163 180 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 180 I C 2.325 178.405 176.117 -0.061 0.000 1.085 180 I CA 1.566 62.852 61.300 -0.025 0.000 1.347 180 I CB -0.479 37.571 38.000 0.084 0.000 1.044 180 I HN 0.261 nan 8.210 nan 0.000 0.408 181 L N 0.031 121.254 121.223 0.000 0.000 2.046 181 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 181 L C 2.730 179.552 176.870 -0.079 0.000 1.077 181 L CA 1.770 56.594 54.840 -0.026 0.000 0.747 181 L CB -0.786 41.275 42.059 0.003 0.000 0.896 181 L HN 0.385 nan 8.230 nan 0.000 0.432 182 S N -1.851 113.781 115.700 -0.114 0.000 2.453 182 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 182 S C 1.803 176.271 174.600 -0.220 0.000 1.005 182 S CA 1.345 59.461 58.200 -0.141 0.000 0.949 182 S CB -0.209 62.922 63.200 -0.116 0.000 0.774 182 S HN 0.338 nan 8.310 nan 0.000 0.510 183 T N 0.350 114.702 114.554 -0.336 0.000 2.983 183 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 183 T C 1.557 176.145 174.700 -0.187 0.000 1.037 183 T CA 0.866 62.766 62.100 -0.334 0.000 1.142 183 T CB -0.473 68.067 68.868 -0.547 0.000 0.876 183 T HN 0.859 nan 8.240 nan 0.000 0.455 184 G N 0.348 109.057 108.800 -0.151 0.000 2.176 184 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 184 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 184 G C 0.234 175.085 174.900 -0.081 0.000 0.979 184 G CA 0.030 45.073 45.100 -0.094 0.000 0.641 184 G HN 0.605 nan 8.290 nan 0.000 0.530 185 C N 0.900 120.144 119.300 -0.094 0.000 2.507 185 C HA 0.861 5.321 4.460 -0.000 0.000 0.319 185 C C 0.679 175.638 174.990 -0.051 0.000 1.208 185 C CA -0.024 58.953 59.018 -0.069 0.000 1.619 185 C CB 1.414 29.118 27.740 -0.060 0.000 2.230 185 C HN 1.193 nan 8.230 nan 0.000 0.492 186 A N 4.349 127.136 122.820 -0.054 0.000 2.322 186 A HA 0.667 4.987 4.320 -0.000 0.000 0.327 186 A C -2.576 174.970 177.584 -0.062 0.000 1.394 186 A CA -0.995 51.004 52.037 -0.063 0.000 0.921 186 A CB -0.230 18.722 19.000 -0.080 0.000 1.153 186 A HN 0.710 nan 8.150 nan 0.000 0.523 187 P HA 0.244 nan 4.420 nan 0.000 0.268 187 P C -2.513 174.784 177.300 -0.004 0.000 1.205 187 P CA -0.701 62.388 63.100 -0.017 0.000 0.771 187 P CB 0.179 31.872 31.700 -0.012 0.000 0.858 188 P HA 0.160 nan 4.420 nan 0.000 0.282 188 P C 0.354 177.707 177.300 0.088 0.000 1.249 188 P CA -0.004 63.144 63.100 0.080 0.000 0.806 188 P CB 0.623 32.372 31.700 0.081 0.000 0.984 189 G N 2.249 111.130 108.800 0.134 0.000 2.295 189 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.287 189 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.287 189 G C 0.419 175.368 174.900 0.081 0.000 1.055 189 G CA -0.104 45.066 45.100 0.117 0.000 0.922 189 G HN 0.552 nan 8.290 nan 0.000 0.503 190 K N 0.115 120.567 120.400 0.087 0.000 2.537 190 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 190 K C 0.531 177.213 176.600 0.137 0.000 1.041 190 K CA -0.703 55.618 56.287 0.057 0.000 1.090 190 K CB 0.240 32.735 32.500 -0.009 0.000 0.833 190 K HN 0.416 nan 8.250 nan 0.000 0.493 191 N N 2.136 120.928 118.700 0.152 0.000 2.431 191 N HA -0.009 4.731 4.740 -0.000 0.000 0.265 191 N C 0.830 176.278 175.510 -0.104 0.000 1.184 191 N CA 0.007 53.129 53.050 0.120 0.000 0.943 191 N CB 0.643 39.238 38.487 0.179 0.000 1.080 191 N HN 0.124 nan 8.380 nan 0.000 0.477 192 I N 1.797 122.087 120.570 -0.468 0.000 3.578 192 I HA 0.062 4.232 4.170 -0.000 0.000 0.295 192 I C 0.587 176.331 176.117 -0.622 0.000 1.280 192 I CA 0.488 61.431 61.300 -0.594 0.000 1.347 192 I CB -0.284 37.157 38.000 -0.932 0.000 1.051 192 I HN 0.317 nan 8.210 nan 0.000 0.460 193 Y N 0.229 120.288 120.300 -0.401 0.000 2.301 193 Y HA 0.260 4.809 4.550 -0.000 0.000 0.295 193 Y C 0.300 175.914 175.900 -0.477 0.000 1.126 193 Y CA 0.326 58.099 58.100 -0.545 0.000 1.154 193 Y CB -0.224 37.803 38.460 -0.723 0.000 1.075 193 Y HN -0.010 nan 8.280 nan 0.000 0.534 194 Y N 0.622 120.995 120.300 0.121 0.000 2.326 194 Y HA 0.330 4.880 4.550 -0.000 0.000 0.329 194 Y C -0.147 175.782 175.900 0.048 0.000 0.973 194 Y CA -1.793 56.364 58.100 0.096 0.000 1.162 194 Y CB 1.207 39.710 38.460 0.071 0.000 1.147 194 Y HN -0.259 nan 8.280 nan 0.000 0.456 195 K N 2.873 123.362 120.400 0.149 0.000 2.402 195 K HA 0.156 4.475 4.320 -0.000 0.000 0.285 195 K C 0.275 176.940 176.600 0.108 0.000 1.054 195 K CA -0.077 56.269 56.287 0.098 0.000 1.001 195 K CB 0.396 32.936 32.500 0.066 0.000 0.946 195 K HN 0.759 nan 8.250 nan 0.000 0.473 196 S N 2.746 118.503 115.700 0.094 0.000 2.564 196 S HA 0.058 4.528 4.470 -0.000 0.000 0.278 196 S C 0.493 175.131 174.600 0.064 0.000 1.333 196 S CA -0.456 57.789 58.200 0.075 0.000 1.048 196 S CB 1.169 64.425 63.200 0.093 0.000 0.900 196 S HN 0.606 nan 8.310 nan 0.000 0.505 197 D N 1.175 121.602 120.400 0.046 0.000 2.339 197 D HA 0.166 4.806 4.640 -0.000 0.000 0.217 197 D C -0.451 175.881 176.300 0.053 0.000 1.050 197 D CA 0.334 54.359 54.000 0.042 0.000 0.856 197 D CB 0.143 40.956 40.800 0.022 0.000 0.922 197 D HN 0.317 nan 8.370 nan 0.000 0.518 198 L N 0.660 121.928 121.223 0.075 0.000 2.329 198 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 198 L C 0.328 177.271 176.870 0.122 0.000 1.014 198 L CA -0.580 54.319 54.840 0.099 0.000 0.814 198 L CB 1.739 43.873 42.059 0.124 0.000 1.257 198 L HN -0.215 nan 8.230 nan 0.000 0.424 199 T N 0.906 115.534 114.554 0.123 0.000 2.961 199 T HA 0.243 4.593 4.350 -0.000 0.000 0.270 199 T C 0.128 174.937 174.700 0.181 0.000 0.926 199 T CA -0.758 61.426 62.100 0.141 0.000 1.112 199 T CB -0.735 68.219 68.868 0.144 0.000 0.926 199 T HN 0.417 nan 8.240 nan 0.000 0.612 200 K N 2.191 122.708 120.400 0.196 0.000 2.090 200 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 200 K C -0.777 175.920 176.600 0.161 0.000 0.995 200 K CA -0.917 55.508 56.287 0.229 0.000 0.914 200 K CB 1.057 33.755 32.500 0.330 0.000 1.057 200 K HN 0.397 nan 8.250 nan 0.000 0.462 201 D N 0.956 121.432 120.400 0.126 0.000 2.879 201 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 201 D C -1.264 175.021 176.300 -0.025 0.000 1.171 201 D CA -0.583 53.442 54.000 0.042 0.000 0.868 201 D CB 1.320 42.127 40.800 0.011 0.000 1.598 201 D HN 0.496 nan 8.370 nan 0.000 0.497 202 I N 1.871 122.397 120.570 -0.073 0.000 2.498 202 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 202 I C -0.296 175.722 176.117 -0.164 0.000 1.032 202 I CA -0.524 60.667 61.300 -0.182 0.000 1.073 202 I CB 2.455 40.327 38.000 -0.213 0.000 1.251 202 I HN 0.140 nan 8.210 nan 0.000 0.426 203 T N 3.803 118.238 114.554 -0.198 0.000 2.791 203 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 203 T C -0.184 174.424 174.700 -0.153 0.000 0.999 203 T CA -0.343 61.669 62.100 -0.147 0.000 0.952 203 T CB 1.048 69.843 68.868 -0.123 0.000 0.938 203 T HN 0.449 nan 8.240 nan 0.000 0.444 204 T N 3.712 118.196 114.554 -0.117 0.000 2.743 204 T HA 0.426 4.776 4.350 -0.000 0.000 0.293 204 T C 0.015 174.674 174.700 -0.068 0.000 0.945 204 T CA -0.578 61.466 62.100 -0.093 0.000 1.030 204 T CB 0.525 69.349 68.868 -0.075 0.000 0.912 204 T HN 0.484 nan 8.240 nan 0.000 0.483 205 S N 2.548 118.215 115.700 -0.056 0.000 2.478 205 S HA 0.535 5.005 4.470 -0.000 0.000 0.312 205 S C -0.167 174.412 174.600 -0.035 0.000 1.094 205 S CA -0.876 57.297 58.200 -0.045 0.000 1.081 205 S CB 1.370 64.543 63.200 -0.044 0.000 1.007 205 S HN 0.478 nan 8.310 nan 0.000 0.475 206 V N 3.900 123.792 119.914 -0.038 0.000 2.394 206 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 206 V C -0.361 175.712 176.094 -0.035 0.000 1.031 206 V CA -0.744 61.531 62.300 -0.042 0.000 0.881 206 V CB 1.231 33.027 31.823 -0.046 0.000 0.982 206 V HN 0.757 nan 8.190 nan 0.000 0.451 207 L N 5.017 126.221 121.223 -0.031 0.000 2.272 207 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 207 L C 0.208 177.077 176.870 -0.002 0.000 1.032 207 L CA 0.686 55.522 54.840 -0.005 0.000 0.810 207 L CB 1.606 43.684 42.059 0.031 0.000 1.205 207 L HN 0.717 nan 8.230 nan 0.000 0.422 208 T N 4.879 119.427 114.554 -0.011 0.000 2.842 208 T HA 0.434 4.784 4.350 -0.000 0.000 0.308 208 T C -0.611 174.073 174.700 -0.026 0.000 1.041 208 T CA -0.329 61.761 62.100 -0.016 0.000 0.964 208 T CB 0.921 69.773 68.868 -0.026 0.000 0.972 208 T HN 0.293 nan 8.240 nan 0.000 0.460 209 V N 5.298 125.188 119.914 -0.039 0.000 2.406 209 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 209 V C 0.692 176.747 176.094 -0.064 0.000 1.043 209 V CA -0.894 61.356 62.300 -0.084 0.000 0.915 209 V CB 0.534 32.237 31.823 -0.199 0.000 0.988 209 V HN 0.938 nan 8.190 nan 0.000 0.466 210 N N 4.979 123.648 118.700 -0.051 0.000 2.705 210 N HA -0.255 4.485 4.740 -0.000 0.000 0.255 210 N C 0.925 176.420 175.510 -0.026 0.000 1.008 210 N CA 1.304 54.331 53.050 -0.037 0.000 0.742 210 N CB -1.075 37.387 38.487 -0.041 0.000 0.906 210 N HN 1.081 nan 8.380 nan 0.000 0.541 211 N N -1.986 116.701 118.700 -0.023 0.000 2.967 211 N HA -0.265 4.475 4.740 -0.000 0.000 0.218 211 N C -0.322 175.181 175.510 -0.011 0.000 0.870 211 N CA 1.528 54.569 53.050 -0.015 0.000 1.030 211 N CB -0.312 38.169 38.487 -0.009 0.000 1.027 211 N HN 0.496 nan 8.380 nan 0.000 0.603 212 K N 1.242 121.635 120.400 -0.011 0.000 2.265 212 K HA 0.612 4.932 4.320 -0.000 0.000 0.267 212 K C -0.266 176.329 176.600 -0.008 0.000 0.994 212 K CA 0.097 56.384 56.287 -0.000 0.000 0.860 212 K CB 1.160 33.672 32.500 0.021 0.000 1.099 212 K HN 0.261 nan 8.250 nan 0.000 0.448 213 A N 3.072 125.868 122.820 -0.040 0.000 2.567 213 A HA -0.012 4.308 4.320 -0.000 0.000 0.240 213 A C 0.194 177.692 177.584 -0.142 0.000 1.053 213 A CA 0.530 52.510 52.037 -0.095 0.000 0.755 213 A CB 0.040 18.956 19.000 -0.140 0.000 0.978 213 A HN 1.049 nan 8.150 nan 0.000 0.507 214 H N 1.103 120.013 119.070 -0.266 0.000 3.436 214 H HA 0.502 5.058 4.556 -0.000 0.000 0.244 214 H C -0.119 175.029 175.328 -0.300 0.000 1.009 214 H CA 0.543 56.430 56.048 -0.268 0.000 1.129 214 H CB 0.362 30.068 29.762 -0.094 0.000 1.473 214 H HN 0.610 nan 8.280 nan 0.000 0.510 215 M N 1.202 120.636 119.600 -0.277 0.000 2.365 215 M HA 0.391 4.871 4.480 -0.000 0.000 0.288 215 M C -1.981 174.227 176.300 -0.153 0.000 1.152 215 M CA -0.875 54.274 55.300 -0.250 0.000 0.948 215 M CB 2.417 34.931 32.600 -0.143 0.000 1.729 215 M HN -0.112 nan 8.290 nan 0.000 0.487 216 V N 2.920 122.769 119.914 -0.108 0.000 2.378 216 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 216 V C -0.418 175.738 176.094 0.104 0.000 1.016 216 V CA -0.324 61.974 62.300 -0.002 0.000 0.840 216 V CB 1.952 33.792 31.823 0.029 0.000 0.994 216 V HN 0.873 nan 8.190 nan 0.000 0.431 217 T N 7.063 121.646 114.554 0.048 0.000 2.770 217 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 217 T C -0.376 174.327 174.700 0.005 0.000 0.988 217 T CA -0.271 61.852 62.100 0.037 0.000 0.957 217 T CB 0.697 69.555 68.868 -0.016 0.000 0.930 217 T HN 0.338 nan 8.240 nan 0.000 0.443 218 L N 3.573 124.805 121.223 0.015 0.000 2.287 218 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 218 L C -0.060 176.626 176.870 -0.307 0.000 1.022 218 L CA -0.866 53.849 54.840 -0.208 0.000 0.814 218 L CB 1.230 43.071 42.059 -0.364 0.000 1.217 218 L HN 0.561 nan 8.230 nan 0.000 0.420 219 D N 3.744 123.955 120.400 -0.315 0.000 2.428 219 D HA 0.204 4.844 4.640 -0.000 0.000 0.221 219 D C -0.684 175.377 176.300 -0.398 0.000 1.123 219 D CA -0.191 53.634 54.000 -0.291 0.000 0.869 219 D CB 0.897 41.597 40.800 -0.167 0.000 1.032 219 D HN 0.272 nan 8.370 nan 0.000 0.506 220 Y N 0.881 120.858 120.300 -0.538 0.000 2.335 220 Y HA 0.126 4.676 4.550 -0.000 0.000 0.331 220 Y C 1.215 176.922 175.900 -0.320 0.000 1.094 220 Y CA -0.071 57.705 58.100 -0.540 0.000 1.253 220 Y CB 1.044 38.859 38.460 -1.075 0.000 1.203 220 Y HN 0.043 nan 8.280 nan 0.000 0.508 221 T N 4.292 118.860 114.554 0.024 0.000 2.893 221 T HA 0.613 4.963 4.350 -0.000 0.000 0.324 221 T C 0.131 174.954 174.700 0.205 0.000 1.082 221 T CA -0.583 61.575 62.100 0.098 0.000 0.983 221 T CB -0.188 68.696 68.868 0.026 0.000 1.005 221 T HN 0.636 nan 8.240 nan 0.000 0.475 222 V N 1.786 121.868 119.914 0.281 0.000 3.211 222 V HA 0.963 5.083 4.120 -0.000 0.000 0.319 222 V C 0.242 176.511 176.094 0.291 0.000 1.096 222 V CA -1.307 61.169 62.300 0.294 0.000 1.029 222 V CB 0.482 32.491 31.823 0.310 0.000 1.137 222 V HN 0.842 nan 8.190 nan 0.000 0.453 223 Q N 0.605 120.525 119.800 0.200 0.000 2.257 223 Q HA 0.673 5.013 4.340 -0.000 0.000 0.255 223 Q C -0.592 175.371 176.000 -0.061 0.000 0.920 223 Q CA -0.296 55.554 55.803 0.079 0.000 0.927 223 Q CB 1.281 30.070 28.738 0.085 0.000 1.229 223 Q HN 1.183 nan 8.270 nan 0.000 0.433 236 S N 2.621 118.481 115.700 0.267 0.000 2.607 236 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 236 S C -1.150 173.597 174.600 0.245 0.000 1.086 236 S CA -0.828 57.504 58.200 0.220 0.000 0.995 236 S CB 2.202 65.515 63.200 0.188 0.000 1.084 236 S HN 0.431 nan 8.310 nan 0.000 0.507 237 K N 2.461 122.994 120.400 0.222 0.000 2.463 237 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 237 K C -1.645 175.110 176.600 0.258 0.000 0.942 237 K CA -0.430 55.962 56.287 0.175 0.000 0.814 237 K CB 1.069 33.630 32.500 0.101 0.000 1.122 237 K HN 0.619 nan 8.250 nan 0.000 0.425 238 F N 1.146 121.168 119.950 0.120 0.000 2.629 238 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 238 F C -0.996 174.881 175.800 0.130 0.000 1.081 238 F CA -1.232 56.830 58.000 0.103 0.000 0.954 238 F CB 1.305 40.377 39.000 0.122 0.000 1.337 238 F HN 0.403 nan 8.300 nan 0.000 0.474 239 R N 2.738 123.336 120.500 0.164 0.000 2.686 239 R HA 0.830 5.170 4.340 -0.000 0.000 0.283 239 R C -2.403 173.980 176.300 0.139 0.000 0.978 239 R CA -0.670 55.459 56.100 0.049 0.000 0.897 239 R CB 2.012 32.308 30.300 -0.007 0.000 1.192 239 R HN 1.006 nan 8.270 nan 0.000 0.457 240 L N 1.592 122.896 121.223 0.135 0.000 2.424 240 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 240 L C -0.796 176.024 176.870 -0.085 0.000 0.995 240 L CA -0.895 53.980 54.840 0.058 0.000 0.821 240 L CB 2.934 45.142 42.059 0.249 0.000 1.383 240 L HN 0.720 nan 8.230 nan 0.000 0.410 241 S N -0.130 115.358 115.700 -0.353 0.000 2.599 241 S HA 0.808 5.278 4.470 -0.000 0.000 0.294 241 S C -1.726 172.509 174.600 -0.608 0.000 1.094 241 S CA -0.512 57.501 58.200 -0.311 0.000 0.931 241 S CB 1.891 65.010 63.200 -0.135 0.000 1.093 241 S HN 0.332 nan 8.310 nan 0.000 0.488 242 Y N 0.085 120.435 120.300 0.083 0.000 2.492 242 Y HA 0.408 4.958 4.550 -0.000 0.000 0.346 242 Y C -0.867 174.986 175.900 -0.077 0.000 0.997 242 Y CA -1.009 57.155 58.100 0.107 0.000 1.025 242 Y CB 0.966 39.547 38.460 0.201 0.000 1.263 242 Y HN 0.712 nan 8.280 nan 0.000 0.454 243 Y N 5.809 126.069 120.300 -0.067 0.000 2.393 243 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 243 Y C -2.210 173.351 175.900 -0.565 0.000 1.029 243 Y CA -2.464 55.459 58.100 -0.296 0.000 1.239 243 Y CB 1.172 39.453 38.460 -0.297 0.000 1.170 243 Y HN 0.275 nan 8.280 nan 0.000 0.515 244 P HA 0.064 nan 4.420 nan 0.000 0.260 244 P C -1.357 175.654 177.300 -0.483 0.000 1.651 244 P CA 0.150 62.615 63.100 -1.058 0.000 1.139 244 P CB -0.431 30.855 31.700 -0.690 0.000 1.756 245 H N 1.277 120.315 119.070 -0.053 0.000 2.878 245 H HA 0.142 4.698 4.556 -0.000 0.000 0.290 245 H C 0.569 175.953 175.328 0.093 0.000 1.065 245 H CA 0.101 56.237 56.048 0.146 0.000 1.477 245 H CB 0.137 29.936 29.762 0.060 0.000 1.484 245 H HN 0.385 nan 8.280 nan 0.000 0.504 246 C N 4.068 123.500 119.300 0.221 0.000 2.534 246 C HA -0.021 4.439 4.460 -0.000 0.000 0.385 246 C C 2.091 177.182 174.990 0.168 0.000 1.264 246 C CA -0.508 58.626 59.018 0.193 0.000 2.342 246 C CB 0.242 28.070 27.740 0.147 0.000 2.564 246 C HN 0.872 nan 8.230 nan 0.000 0.603 247 L N 3.867 125.178 121.223 0.146 0.000 2.017 247 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 247 L C 2.414 179.358 176.870 0.123 0.000 1.073 247 L CA 2.660 57.544 54.840 0.073 0.000 0.745 247 L CB -1.115 40.771 42.059 -0.289 0.000 0.894 247 L HN 0.825 nan 8.230 nan 0.000 0.432 248 A N -1.009 121.868 122.820 0.095 0.000 1.852 248 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 248 A C 2.547 180.190 177.584 0.098 0.000 1.215 248 A CA 2.862 54.954 52.037 0.092 0.000 0.641 248 A CB -1.667 17.381 19.000 0.078 0.000 0.838 248 A HN 0.602 nan 8.150 nan 0.000 0.450 249 S N -1.724 114.047 115.700 0.118 0.000 2.374 249 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 249 S C 1.817 176.481 174.600 0.107 0.000 1.037 249 S CA 1.996 60.269 58.200 0.122 0.000 1.024 249 S CB -0.582 62.722 63.200 0.173 0.000 0.861 249 S HN 0.541 nan 8.310 nan 0.000 0.456 250 F N 2.009 121.955 119.950 -0.006 0.000 2.113 250 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 250 F C 2.476 178.163 175.800 -0.188 0.000 1.103 250 F CA 2.038 59.956 58.000 -0.136 0.000 1.248 250 F CB -1.029 37.794 39.000 -0.295 0.000 0.999 250 F HN 0.199 nan 8.300 nan 0.000 0.475 251 T N 0.463 115.043 114.554 0.044 0.000 2.597 251 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 251 T C 1.804 176.378 174.700 -0.210 0.000 1.053 251 T CA 1.858 63.923 62.100 -0.058 0.000 1.165 251 T CB -0.478 68.432 68.868 0.069 0.000 0.863 251 T HN 0.300 nan 8.240 nan 0.000 0.427 252 E N 0.753 120.879 120.200 -0.124 0.000 2.048 252 E HA -0.149 4.201 4.350 -0.000 0.000 0.202 252 E C 2.379 178.872 176.600 -0.179 0.000 1.021 252 E CA 1.201 57.528 56.400 -0.121 0.000 0.825 252 E CB -0.586 29.082 29.700 -0.052 0.000 0.756 252 E HN 0.431 nan 8.360 nan 0.000 0.454 253 L N 0.325 121.406 121.223 -0.238 0.000 2.012 253 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 253 L C 2.698 179.336 176.870 -0.386 0.000 1.073 253 L CA 1.015 55.677 54.840 -0.296 0.000 0.748 253 L CB -0.406 41.438 42.059 -0.359 0.000 0.891 253 L HN 0.048 nan 8.230 nan 0.000 0.431 254 V N -0.435 119.128 119.914 -0.585 0.000 2.427 254 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 254 V C 2.679 178.718 176.094 -0.093 0.000 1.051 254 V CA 1.582 63.616 62.300 -0.444 0.000 1.048 254 V CB -0.327 31.153 31.823 -0.572 0.000 0.666 254 V HN 0.391 nan 8.190 nan 0.000 0.456 255 R N -0.094 120.318 120.500 -0.145 0.000 2.081 255 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 255 R C 2.361 178.672 176.300 0.017 0.000 1.131 255 R CA 1.532 57.592 56.100 -0.066 0.000 0.960 255 R CB -0.661 29.526 30.300 -0.188 0.000 0.856 255 R HN 0.587 nan 8.270 nan 0.000 0.436 256 A N 1.148 123.935 122.820 -0.055 0.000 1.972 256 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 256 A C 2.332 179.893 177.584 -0.039 0.000 1.169 256 A CA 1.571 53.583 52.037 -0.041 0.000 0.635 256 A CB -0.494 18.466 19.000 -0.066 0.000 0.810 256 A HN 0.407 nan 8.150 nan 0.000 0.446 257 A N -1.345 121.425 122.820 -0.084 0.000 2.024 257 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 257 A C 1.703 179.129 177.584 -0.262 0.000 1.164 257 A CA 1.392 53.312 52.037 -0.196 0.000 0.643 257 A CB -0.687 18.122 19.000 -0.319 0.000 0.806 257 A HN 0.517 nan 8.150 nan 0.000 0.451 258 F N -0.915 118.991 119.950 -0.074 0.000 2.765 258 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 258 F C 1.771 177.552 175.800 -0.032 0.000 1.111 258 F CA 0.608 58.583 58.000 -0.042 0.000 1.359 258 F CB 0.107 39.088 39.000 -0.032 0.000 1.097 258 F HN 0.335 nan 8.300 nan 0.000 0.577 259 G N 0.440 109.297 108.800 0.094 0.000 2.198 259 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.257 259 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.257 259 G C 1.278 176.211 174.900 0.056 0.000 1.042 259 G CA 0.147 45.277 45.100 0.051 0.000 0.791 259 G HN 1.068 nan 8.290 nan 0.000 0.502 260 G N -0.474 108.364 108.800 0.063 0.000 2.302 260 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 260 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 260 G C 0.796 175.717 174.900 0.036 0.000 0.995 260 G CA 1.080 46.200 45.100 0.032 0.000 0.622 260 G HN 1.798 nan 8.290 nan 0.000 0.538 261 R N 0.420 120.961 120.500 0.069 0.000 3.268 261 R HA 0.510 4.850 4.340 -0.000 0.000 0.217 261 R C 0.437 176.758 176.300 0.035 0.000 1.568 261 R CA 0.401 56.535 56.100 0.057 0.000 1.322 261 R CB -0.770 29.573 30.300 0.072 0.000 1.280 261 R HN 1.054 nan 8.270 nan 0.000 0.667 262 C N -2.123 117.155 119.300 -0.037 0.000 3.284 262 C HA 0.824 5.284 4.460 -0.000 0.000 0.348 262 C C -1.056 173.878 174.990 -0.093 0.000 1.448 262 C CA -0.419 58.504 59.018 -0.158 0.000 1.223 262 C CB 1.561 29.081 27.740 -0.367 0.000 1.588 262 C HN 0.832 nan 8.230 nan 0.000 0.451 263 Q N -0.039 119.697 119.800 -0.106 0.000 2.309 263 Q HA 0.669 5.009 4.340 -0.000 0.000 0.254 263 Q C -1.344 174.663 176.000 0.011 0.000 0.938 263 Q CA -0.037 55.757 55.803 -0.016 0.000 0.789 263 Q CB 0.991 29.724 28.738 -0.009 0.000 1.313 263 Q HN 1.514 nan 8.270 nan 0.000 0.438 264 H N 0.483 119.529 119.070 -0.040 0.000 2.547 264 H HA 0.804 5.360 4.556 -0.000 0.000 0.342 264 H C -0.868 174.496 175.328 0.060 0.000 1.048 264 H CA -0.165 55.881 56.048 -0.004 0.000 1.204 264 H CB 1.785 31.546 29.762 -0.002 0.000 1.493 264 H HN 0.597 nan 8.280 nan 0.000 0.511 265 S N 4.057 119.557 115.700 -0.334 0.000 2.526 265 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 265 S C -1.083 173.318 174.600 -0.332 0.000 1.092 265 S CA -0.886 57.181 58.200 -0.221 0.000 0.980 265 S CB 1.894 65.081 63.200 -0.021 0.000 1.048 265 S HN 0.550 nan 8.310 nan 0.000 0.483 266 V N 4.805 124.621 119.914 -0.164 0.000 2.370 266 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 266 V C -0.766 175.320 176.094 -0.012 0.000 1.029 266 V CA -0.625 61.578 62.300 -0.162 0.000 0.870 266 V CB 0.365 32.145 31.823 -0.072 0.000 0.984 266 V HN 0.812 nan 8.190 nan 0.000 0.451 267 L N 6.379 127.563 121.223 -0.065 0.000 2.379 267 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 267 L C 1.434 178.294 176.870 -0.017 0.000 1.084 267 L CA 0.180 55.017 54.840 -0.006 0.000 0.802 267 L CB 1.466 43.489 42.059 -0.060 0.000 1.175 267 L HN 0.754 nan 8.230 nan 0.000 0.448 268 G N 0.002 108.821 108.800 0.031 0.000 2.751 268 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.187 268 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.187 268 G C 0.508 175.273 174.900 -0.225 0.000 1.733 268 G CA 0.294 45.413 45.100 0.032 0.000 0.898 268 G HN 0.657 nan 8.290 nan 0.000 0.408 269 D N -1.724 118.558 120.400 -0.197 0.000 2.355 269 D HA 0.254 4.894 4.640 -0.000 0.000 0.206 269 D C 1.033 176.833 176.300 -0.834 0.000 1.010 269 D CA 0.283 54.009 54.000 -0.458 0.000 0.875 269 D CB 0.684 41.336 40.800 -0.247 0.000 0.966 269 D HN 0.308 nan 8.370 nan 0.000 0.512 270 F N -1.187 118.536 119.950 -0.379 0.000 2.817 270 F HA 0.132 4.659 4.527 -0.000 0.000 0.419 270 F C 0.954 176.567 175.800 -0.312 0.000 0.901 270 F CA -0.323 57.329 58.000 -0.581 0.000 0.920 270 F CB 0.525 39.208 39.000 -0.528 0.000 1.287 270 F HN -0.302 nan 8.300 nan 0.000 0.562 271 K N 2.067 122.457 120.400 -0.017 0.000 2.202 271 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 271 K C -2.790 173.836 176.600 0.043 0.000 1.010 271 K CA -1.560 54.734 56.287 0.011 0.000 0.940 271 K CB -0.972 31.501 32.500 -0.044 0.000 0.983 271 K HN -0.211 nan 8.250 nan 0.000 0.475 272 P HA 0.054 nan 4.420 nan 0.000 0.270 272 P C -1.156 176.242 177.300 0.164 0.000 1.227 272 P CA 0.181 63.346 63.100 0.107 0.000 0.788 272 P CB 0.136 31.884 31.700 0.079 0.000 0.926 273 Y N 1.145 121.475 120.300 0.050 0.000 2.326 273 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 273 Y C -0.851 175.095 175.900 0.076 0.000 0.973 273 Y CA -1.045 57.106 58.100 0.086 0.000 1.162 273 Y CB 1.092 39.639 38.460 0.147 0.000 1.147 273 Y HN 0.133 nan 8.280 nan 0.000 0.456 274 K N 7.899 128.013 120.400 -0.477 0.000 2.265 274 K HA 0.446 4.766 4.320 -0.000 0.000 0.267 274 K C -2.871 173.325 176.600 -0.673 0.000 0.994 274 K CA -2.198 53.847 56.287 -0.403 0.000 0.860 274 K CB 0.816 33.206 32.500 -0.183 0.000 1.099 274 K HN 0.378 nan 8.250 nan 0.000 0.448 275 P HA -0.015 nan 4.420 nan 0.000 0.261 275 P C 0.636 177.838 177.300 -0.163 0.000 1.183 275 P CA 0.772 63.698 63.100 -0.290 0.000 0.761 275 P CB 0.531 32.209 31.700 -0.036 0.000 0.785 276 G N 2.016 110.778 108.800 -0.063 0.000 2.168 276 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 276 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 276 G C 0.232 175.110 174.900 -0.036 0.000 0.997 276 G CA 0.410 45.507 45.100 -0.005 0.000 0.708 276 G HN 0.771 nan 8.290 nan 0.000 0.520 277 Q N -0.994 118.742 119.800 -0.107 0.000 2.469 277 Q HA 0.572 4.912 4.340 -0.000 0.000 0.279 277 Q C 1.786 177.804 176.000 0.029 0.000 1.097 277 Q CA 0.670 56.443 55.803 -0.051 0.000 0.951 277 Q CB 0.456 29.142 28.738 -0.086 0.000 1.297 277 Q HN 0.962 nan 8.270 nan 0.000 0.465 278 A N 2.015 124.862 122.820 0.045 0.000 1.851 278 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 278 A C 0.649 178.284 177.584 0.084 0.000 1.195 278 A CA 1.317 53.390 52.037 0.059 0.000 0.622 278 A CB -0.882 18.151 19.000 0.055 0.000 0.831 278 A HN 0.799 nan 8.150 nan 0.000 0.444 279 Y N 0.971 121.263 120.300 -0.012 0.000 2.442 279 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 279 Y C 0.027 175.918 175.900 -0.016 0.000 1.129 279 Y CA -0.542 57.540 58.100 -0.031 0.000 1.365 279 Y CB 0.754 39.191 38.460 -0.039 0.000 1.233 279 Y HN 0.274 nan 8.280 nan 0.000 0.529 280 V N 6.456 125.981 119.914 -0.648 0.000 2.347 280 V HA 0.555 4.675 4.120 -0.000 0.000 0.280 280 V C -2.598 172.881 176.094 -1.026 0.000 1.021 280 V CA -2.418 59.528 62.300 -0.592 0.000 0.847 280 V CB 0.634 32.207 31.823 -0.416 0.000 0.990 280 V HN 0.694 nan 8.190 nan 0.000 0.444 281 P HA 0.399 nan 4.420 nan 0.000 0.274 281 P C 0.321 177.171 177.300 -0.750 0.000 1.237 281 P CA -0.420 62.257 63.100 -0.704 0.000 0.793 281 P CB 1.222 32.517 31.700 -0.674 0.000 0.977 282 C N -0.680 118.281 119.300 -0.564 0.000 2.518 282 C HA 0.159 4.619 4.460 -0.000 0.000 0.283 282 C C 0.619 175.211 174.990 -0.664 0.000 1.351 282 C CA 0.695 59.403 59.018 -0.517 0.000 1.745 282 C CB -0.883 26.688 27.740 -0.281 0.000 2.107 282 C HN 0.472 nan 8.230 nan 0.000 0.502 283 Y N -1.486 118.417 120.300 -0.662 0.000 2.549 283 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 283 Y C -0.467 174.940 175.900 -0.823 0.000 1.053 283 Y CA -0.985 56.735 58.100 -0.634 0.000 1.105 283 Y CB 0.706 38.840 38.460 -0.542 0.000 1.258 283 Y HN -0.058 nan 8.280 nan 0.000 0.478 284 F N 2.593 122.243 119.950 -0.500 0.000 2.460 284 F HA 0.519 5.046 4.527 -0.000 0.000 0.341 284 F C -0.548 174.898 175.800 -0.590 0.000 1.130 284 F CA -1.189 56.421 58.000 -0.651 0.000 0.962 284 F CB 0.914 39.405 39.000 -0.848 0.000 1.171 284 F HN 0.168 nan 8.300 nan 0.000 0.436 285 I N 4.411 124.817 120.570 -0.274 0.000 2.336 285 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 285 I C -0.288 175.714 176.117 -0.192 0.000 0.991 285 I CA -0.579 60.627 61.300 -0.157 0.000 1.227 285 I CB 0.946 38.852 38.000 -0.156 0.000 1.366 285 I HN 0.430 nan 8.210 nan 0.000 0.466 286 H N 5.721 124.850 119.070 0.098 0.000 2.519 286 H HA 0.382 4.938 4.556 -0.000 0.000 0.316 286 H C -0.667 174.725 175.328 0.105 0.000 1.065 286 H CA -0.529 55.576 56.048 0.095 0.000 1.264 286 H CB 2.578 32.496 29.762 0.260 0.000 1.413 286 H HN 0.349 nan 8.280 nan 0.000 0.465 287 V N 6.359 126.344 119.914 0.119 0.000 2.409 287 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 287 V C -1.166 174.925 176.094 -0.004 0.000 1.020 287 V CA -0.591 61.770 62.300 0.103 0.000 0.848 287 V CB 0.954 32.868 31.823 0.151 0.000 0.990 287 V HN 0.509 nan 8.190 nan 0.000 0.430 288 L N 6.460 127.667 121.223 -0.027 0.000 2.362 288 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 288 L C -0.078 176.661 176.870 -0.220 0.000 0.998 288 L CA -0.331 54.409 54.840 -0.166 0.000 0.820 288 L CB 1.880 43.719 42.059 -0.366 0.000 1.270 288 L HN 0.584 nan 8.230 nan 0.000 0.415 289 K N 3.168 123.437 120.400 -0.218 0.000 2.201 289 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 289 K C -0.391 176.071 176.600 -0.230 0.000 1.027 289 K CA -0.696 55.482 56.287 -0.181 0.000 0.909 289 K CB 0.993 33.421 32.500 -0.120 0.000 1.062 289 K HN 0.451 nan 8.250 nan 0.000 0.465 290 K N 3.204 123.527 120.400 -0.128 0.000 2.349 290 K HA 0.022 4.342 4.320 -0.000 0.000 0.289 290 K C 0.404 177.011 176.600 0.013 0.000 1.064 290 K CA 0.028 56.303 56.287 -0.020 0.000 0.947 290 K CB 0.824 33.462 32.500 0.229 0.000 1.007 290 K HN 0.568 nan 8.250 nan 0.000 0.478 291 T N 3.010 117.568 114.554 0.007 0.000 2.803 291 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 291 T C 0.404 175.124 174.700 0.033 0.000 1.052 291 T CA 1.983 64.091 62.100 0.014 0.000 1.136 291 T CB -0.264 68.612 68.868 0.013 0.000 0.864 291 T HN 0.925 nan 8.240 nan 0.000 0.467 292 D N 0.000 120.431 120.400 0.051 0.000 6.856 292 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 292 D CA 0.000 54.031 54.000 0.051 0.000 0.868 292 D CB 0.000 40.822 40.800 0.037 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683