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 2idk_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAXXX XXXXFSKFRL 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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 D N 3.569 123.976 120.400 0.012 0.000 2.980 2 D HA 0.395 5.331 4.640 0.494 0.000 0.333 2 D C 0.102 176.414 176.300 0.019 0.000 1.356 2 D CA 0.324 54.332 54.000 0.014 0.000 0.847 2 D CB 1.403 42.208 40.800 0.010 0.000 1.122 2 D HN 0.603 nan 8.370 nan 0.000 0.475 3 S N 0.144 115.860 115.700 0.026 0.000 2.687 3 S HA 0.516 5.282 4.470 0.494 0.000 0.283 3 S C 0.374 175.004 174.600 0.051 0.000 1.170 3 S CA -0.765 57.455 58.200 0.033 0.000 1.008 3 S CB 2.291 65.512 63.200 0.034 0.000 1.026 3 S HN 0.172 nan 8.310 nan 0.000 0.541 4 V N 0.400 120.346 119.914 0.053 0.000 2.483 4 V HA 0.549 4.965 4.120 0.494 0.000 0.295 4 V C -1.107 175.051 176.094 0.105 0.000 1.035 4 V CA -0.906 61.440 62.300 0.076 0.000 0.896 4 V CB 0.779 32.633 31.823 0.052 0.000 0.986 4 V HN 0.802 nan 8.190 nan 0.000 0.447 5 Y N 4.917 125.216 120.300 -0.003 0.000 2.425 5 Y HA 0.535 5.382 4.550 0.494 0.000 0.347 5 Y C 0.749 176.645 175.900 -0.007 0.000 0.976 5 Y CA -0.438 57.659 58.100 -0.005 0.000 1.190 5 Y CB 0.574 39.031 38.460 -0.006 0.000 1.136 5 Y HN 0.681 nan 8.280 nan 0.000 0.517 6 R N 3.420 123.776 120.500 -0.239 0.000 2.490 6 R HA 0.142 4.778 4.340 0.494 0.000 0.278 6 R C 0.819 176.975 176.300 -0.239 0.000 1.069 6 R CA -0.123 55.872 56.100 -0.175 0.000 1.080 6 R CB 1.248 31.450 30.300 -0.163 0.000 1.030 6 R HN 0.724 nan 8.270 nan 0.000 0.491 7 T N 1.960 116.458 114.554 -0.094 0.000 2.985 7 T HA -0.025 4.622 4.350 0.494 0.000 0.266 7 T C 0.452 175.096 174.700 -0.094 0.000 1.076 7 T CA 0.996 63.063 62.100 -0.056 0.000 1.135 7 T CB 0.121 68.981 68.868 -0.014 0.000 0.890 7 T HN 0.536 nan 8.240 nan 0.000 0.480 8 R N -0.159 120.276 120.500 -0.108 0.000 2.594 8 R HA 0.510 5.146 4.340 0.494 0.000 0.265 8 R C -1.219 175.021 176.300 -0.101 0.000 1.070 8 R CA -0.667 55.373 56.100 -0.101 0.000 0.909 8 R CB 0.847 31.099 30.300 -0.082 0.000 1.243 8 R HN -0.118 nan 8.270 nan 0.000 0.455 9 S N 2.334 117.979 115.700 -0.092 0.000 2.566 9 S HA 0.094 4.861 4.470 0.494 0.000 0.280 9 S C 0.694 175.257 174.600 -0.061 0.000 1.343 9 S CA -0.437 57.717 58.200 -0.076 0.000 1.036 9 S CB 0.239 63.400 63.200 -0.066 0.000 0.866 9 S HN 0.350 nan 8.310 nan 0.000 0.526 10 L N 2.064 123.261 121.223 -0.043 0.000 2.499 10 L HA 0.317 4.953 4.340 0.494 0.000 0.273 10 L C 1.471 178.326 176.870 -0.026 0.000 1.195 10 L CA 0.453 55.279 54.840 -0.023 0.000 0.882 10 L CB -0.301 41.759 42.059 0.001 0.000 1.133 10 L HN 1.071 nan 8.230 nan 0.000 0.483 11 G N 2.637 111.422 108.800 -0.026 0.000 2.136 11 G HA2 -0.205 4.051 3.960 0.494 0.000 0.242 11 G HA3 -0.205 4.051 3.960 0.494 0.000 0.242 11 G C -0.239 174.637 174.900 -0.040 0.000 0.989 11 G CA -0.137 44.946 45.100 -0.028 0.000 0.682 11 G HN 0.406 nan 8.290 nan 0.000 0.522 12 V N 0.323 120.207 119.914 -0.050 0.000 2.555 12 V HA 0.876 5.292 4.120 0.494 0.000 0.302 12 V C 0.594 176.652 176.094 -0.059 0.000 1.038 12 V CA -0.089 62.180 62.300 -0.052 0.000 0.887 12 V CB 1.647 33.438 31.823 -0.053 0.000 0.991 12 V HN 1.092 nan 8.190 nan 0.000 0.434 13 A N 3.526 126.314 122.820 -0.054 0.000 2.309 13 A HA 1.041 5.657 4.320 0.494 0.000 0.317 13 A C -0.304 177.249 177.584 -0.051 0.000 1.134 13 A CA -0.303 51.700 52.037 -0.056 0.000 0.866 13 A CB 1.756 20.724 19.000 -0.053 0.000 1.329 13 A HN 1.583 nan 8.150 nan 0.000 0.477 14 A N 0.940 123.730 122.820 -0.050 0.000 2.465 14 A HA 0.588 5.205 4.320 0.494 0.000 0.292 14 A C -0.585 176.974 177.584 -0.041 0.000 1.041 14 A CA -0.689 51.322 52.037 -0.043 0.000 0.718 14 A CB 0.695 19.670 19.000 -0.042 0.000 1.266 14 A HN 0.917 nan 8.150 nan 0.000 0.403 15 E N 1.573 121.750 120.200 -0.037 0.000 2.529 15 E HA 0.300 4.946 4.350 0.494 0.000 0.259 15 E C 0.966 177.547 176.600 -0.032 0.000 0.966 15 E CA 0.816 57.195 56.400 -0.035 0.000 0.937 15 E CB 0.296 29.976 29.700 -0.033 0.000 0.923 15 E HN 2.017 nan 8.360 nan 0.000 0.468 16 G N 2.827 111.608 108.800 -0.032 0.000 2.259 16 G HA2 -0.244 4.012 3.960 0.494 0.000 0.217 16 G HA3 -0.244 4.012 3.960 0.494 0.000 0.217 16 G C 0.316 175.199 174.900 -0.028 0.000 1.001 16 G CA -0.007 45.077 45.100 -0.028 0.000 0.627 16 G HN 0.781 nan 8.290 nan 0.000 0.501 17 I N -0.799 119.751 120.570 -0.034 0.000 2.569 17 I HA 0.740 5.206 4.170 0.494 0.000 0.296 17 I C -2.480 173.611 176.117 -0.043 0.000 1.028 17 I CA -2.826 58.451 61.300 -0.037 0.000 1.082 17 I CB 1.757 39.732 38.000 -0.042 0.000 1.264 17 I HN -0.131 nan 8.210 nan 0.000 0.429 18 P HA 0.079 nan 4.420 nan 0.000 0.268 18 P C -0.807 176.457 177.300 -0.059 0.000 1.208 18 P CA 0.078 63.154 63.100 -0.041 0.000 0.777 18 P CB 0.400 32.081 31.700 -0.030 0.000 0.875 19 D N 1.950 122.317 120.400 -0.055 0.000 2.361 19 D HA -0.039 4.898 4.640 0.494 0.000 0.239 19 D C 1.477 177.711 176.300 -0.110 0.000 1.200 19 D CA -0.121 53.836 54.000 -0.071 0.000 0.915 19 D CB 0.447 41.217 40.800 -0.050 0.000 1.170 19 D HN 0.372 nan 8.370 nan 0.000 0.444 20 Q N 0.816 120.518 119.800 -0.163 0.000 2.187 20 Q HA -0.279 4.357 4.340 0.494 0.000 0.224 20 Q C 1.186 176.862 176.000 -0.540 0.000 1.082 20 Q CA 2.175 57.761 55.803 -0.361 0.000 0.945 20 Q CB -0.746 27.845 28.738 -0.244 0.000 1.054 20 Q HN 0.672 nan 8.270 nan 0.000 0.475 21 Y N -1.527 118.752 120.300 -0.034 0.000 2.682 21 Y HA 0.505 5.351 4.550 0.493 0.000 0.251 21 Y C 1.464 177.355 175.900 -0.016 0.000 1.172 21 Y CA 0.203 58.287 58.100 -0.027 0.000 1.186 21 Y CB 0.048 38.484 38.460 -0.040 0.000 1.216 21 Y HN 0.241 nan 8.280 nan 0.000 0.540 22 A N -0.015 122.853 122.820 0.079 0.000 1.986 22 A HA -0.215 4.401 4.320 0.494 0.000 0.220 22 A C 1.181 178.814 177.584 0.082 0.000 1.171 22 A CA 2.311 54.393 52.037 0.075 0.000 0.640 22 A CB -0.328 18.696 19.000 0.040 0.000 0.811 22 A HN 0.312 nan 8.150 nan 0.000 0.451 23 D N -0.749 119.691 120.400 0.065 0.000 2.388 23 D HA 0.311 5.248 4.640 0.494 0.000 0.221 23 D C 0.938 177.283 176.300 0.076 0.000 1.133 23 D CA 0.552 54.589 54.000 0.063 0.000 0.831 23 D CB -0.000 40.822 40.800 0.038 0.000 0.962 23 D HN 0.400 nan 8.370 nan 0.000 0.502 24 G N 0.153 109.013 108.800 0.100 0.000 2.651 24 G HA2 -0.006 4.250 3.960 0.494 0.000 0.260 24 G HA3 -0.006 4.250 3.960 0.494 0.000 0.260 24 G C 0.826 175.782 174.900 0.093 0.000 1.216 24 G CA -0.393 44.768 45.100 0.102 0.000 0.913 24 G HN 0.087 nan 8.290 nan 0.000 0.535 25 E N -0.187 120.066 120.200 0.088 0.000 2.107 25 E HA -0.077 4.569 4.350 0.494 0.000 0.191 25 E C 2.613 179.285 176.600 0.120 0.000 0.982 25 E CA 1.004 57.460 56.400 0.093 0.000 0.809 25 E CB -0.107 29.643 29.700 0.083 0.000 0.756 25 E HN 0.479 nan 8.360 nan 0.000 0.459 26 A N 1.185 124.077 122.820 0.121 0.000 1.898 26 A HA -0.041 4.575 4.320 0.494 0.000 0.216 26 A C 2.372 180.045 177.584 0.148 0.000 1.181 26 A CA 1.563 53.699 52.037 0.165 0.000 0.620 26 A CB -0.655 18.422 19.000 0.129 0.000 0.819 26 A HN 0.380 nan 8.150 nan 0.000 0.442 27 A N -0.122 122.765 122.820 0.112 0.000 1.902 27 A HA -0.174 4.442 4.320 0.494 0.000 0.217 27 A C 2.246 179.954 177.584 0.207 0.000 1.181 27 A CA 1.794 53.927 52.037 0.160 0.000 0.623 27 A CB -0.506 18.569 19.000 0.126 0.000 0.818 27 A HN 0.582 nan 8.150 nan 0.000 0.443 28 R N -0.377 120.206 120.500 0.139 0.000 2.073 28 R HA -0.100 4.536 4.340 0.494 0.000 0.234 28 R C 1.863 178.211 176.300 0.079 0.000 1.134 28 R CA 1.950 58.112 56.100 0.104 0.000 0.952 28 R CB -0.436 29.916 30.300 0.087 0.000 0.850 28 R HN 0.276 nan 8.270 nan 0.000 0.433 29 V N -0.104 119.876 119.914 0.109 0.000 2.427 29 V HA -0.205 4.211 4.120 0.494 0.000 0.248 29 V C 1.877 177.952 176.094 -0.033 0.000 1.051 29 V CA 1.679 64.050 62.300 0.119 0.000 1.048 29 V CB -0.672 31.310 31.823 0.265 0.000 0.666 29 V HN 0.571 nan 8.190 nan 0.000 0.456 30 W N 1.063 122.109 121.300 -0.424 0.000 2.374 30 W HA -0.202 4.760 4.660 0.502 0.000 0.288 30 W C 2.308 178.593 176.519 -0.389 0.000 1.218 30 W CA 1.714 58.516 57.345 -0.904 0.000 1.245 30 W CB -0.159 28.827 29.460 -0.790 0.000 1.126 30 W HN 0.267 nan 8.180 nan 0.000 0.545 31 Q N -0.009 119.613 119.800 -0.297 0.000 2.172 31 Q HA -0.135 4.502 4.340 0.494 0.000 0.200 31 Q C 2.259 178.032 176.000 -0.378 0.000 0.964 31 Q CA 1.500 57.045 55.803 -0.429 0.000 0.855 31 Q CB -0.421 28.252 28.738 -0.108 0.000 0.918 31 Q HN 0.379 nan 8.270 nan 0.000 0.444 32 L N -0.661 120.436 121.223 -0.210 0.000 2.217 32 L HA -0.164 4.472 4.340 0.494 0.000 0.211 32 L C 2.172 178.946 176.870 -0.160 0.000 1.107 32 L CA 0.848 55.607 54.840 -0.135 0.000 0.783 32 L CB -0.287 41.761 42.059 -0.019 0.000 0.919 32 L HN 0.288 nan 8.230 nan 0.000 0.442 33 Y N 1.380 121.463 120.300 -0.361 0.000 2.286 33 Y HA -0.133 4.726 4.550 0.514 0.000 0.293 33 Y C 2.296 177.913 175.900 -0.471 0.000 1.124 33 Y CA 1.389 59.284 58.100 -0.343 0.000 1.178 33 Y CB -0.046 38.218 38.460 -0.326 0.000 1.010 33 Y HN 0.164 nan 8.280 nan 0.000 0.536 34 I N -2.446 117.642 120.570 -0.804 0.000 3.251 34 I HA 0.230 4.696 4.170 0.494 0.000 0.277 34 I C 1.938 177.648 176.117 -0.678 0.000 1.268 34 I CA 1.138 61.926 61.300 -0.854 0.000 1.449 34 I CB -0.612 36.813 38.000 -0.958 0.000 1.083 34 I HN 0.185 nan 8.210 nan 0.000 0.464 35 G N 0.951 109.411 108.800 -0.567 0.000 2.939 35 G HA2 -0.108 4.149 3.960 0.494 0.000 0.210 35 G HA3 -0.108 4.149 3.960 0.494 0.000 0.210 35 G C 1.001 175.712 174.900 -0.316 0.000 1.160 35 G CA 0.620 45.469 45.100 -0.419 0.000 0.770 35 G HN 0.474 nan 8.290 nan 0.000 0.543 36 D N -0.275 119.906 120.400 -0.364 0.000 2.324 36 D HA -0.026 4.911 4.640 0.494 0.000 0.212 36 D C 2.214 178.309 176.300 -0.343 0.000 0.984 36 D CA 0.963 54.803 54.000 -0.266 0.000 0.885 36 D CB 0.095 40.778 40.800 -0.195 0.000 0.996 36 D HN 0.045 nan 8.370 nan 0.000 0.505 37 T N -0.579 113.601 114.554 -0.623 0.000 3.072 37 T HA 0.048 4.695 4.350 0.494 0.000 0.266 37 T C 1.435 175.884 174.700 -0.419 0.000 1.127 37 T CA 0.901 62.488 62.100 -0.854 0.000 1.107 37 T CB -0.442 67.741 68.868 -1.141 0.000 0.910 37 T HN 0.234 nan 8.240 nan 0.000 0.513 38 R N 1.478 121.794 120.500 -0.306 0.000 3.247 38 R HA 0.557 5.194 4.340 0.494 0.000 0.212 38 R C 0.183 176.439 176.300 -0.073 0.000 1.604 38 R CA -0.030 55.971 56.100 -0.165 0.000 1.279 38 R CB -0.979 29.216 30.300 -0.175 0.000 1.277 38 R HN 0.167 nan 8.270 nan 0.000 0.669 39 S N 1.283 116.977 115.700 -0.009 0.000 2.269 39 S HA 0.202 4.968 4.470 0.494 0.000 0.310 39 S C -1.499 173.185 174.600 0.139 0.000 0.761 39 S CA -0.821 57.412 58.200 0.055 0.000 0.849 39 S CB 0.019 63.241 63.200 0.038 0.000 1.204 39 S HN 0.693 nan 8.310 nan 0.000 0.443 40 R N 1.923 122.528 120.500 0.175 0.000 2.532 40 R HA 0.567 5.203 4.340 0.494 0.000 0.272 40 R C 0.758 177.184 176.300 0.210 0.000 1.032 40 R CA -0.553 55.709 56.100 0.271 0.000 1.089 40 R CB 0.447 31.008 30.300 0.436 0.000 1.098 40 R HN 0.755 nan 8.270 nan 0.000 0.526 41 T N -2.259 112.427 114.554 0.220 0.000 2.868 41 T HA 0.305 4.952 4.350 0.494 0.000 0.292 41 T C 1.405 176.169 174.700 0.108 0.000 1.028 41 T CA -0.167 62.015 62.100 0.136 0.000 1.059 41 T CB 1.258 70.189 68.868 0.106 0.000 0.991 41 T HN 0.506 nan 8.240 nan 0.000 0.531 42 A N 0.562 123.413 122.820 0.052 0.000 1.972 42 A HA -0.060 4.556 4.320 0.494 0.000 0.219 42 A C 2.272 179.841 177.584 -0.025 0.000 1.169 42 A CA 1.759 53.803 52.037 0.011 0.000 0.635 42 A CB -1.031 17.972 19.000 0.005 0.000 0.810 42 A HN 1.053 nan 8.150 nan 0.000 0.446 43 E N -1.510 118.678 120.200 -0.021 0.000 2.077 43 E HA -0.247 4.399 4.350 0.494 0.000 0.193 43 E C 1.845 178.280 176.600 -0.275 0.000 0.989 43 E CA 1.475 57.821 56.400 -0.090 0.000 0.800 43 E CB -0.371 29.318 29.700 -0.018 0.000 0.746 43 E HN 0.678 nan 8.360 nan 0.000 0.452 44 Y N 1.717 121.779 120.300 -0.396 0.000 2.145 44 Y HA -0.172 4.448 4.550 0.116 0.000 0.286 44 Y C 1.803 177.575 175.900 -0.213 0.000 1.145 44 Y CA 2.013 59.795 58.100 -0.530 0.000 1.148 44 Y CB -0.179 38.195 38.460 -0.144 0.000 0.981 44 Y HN -0.071 nan 8.280 nan 0.000 0.507 45 K N 0.173 120.381 120.400 -0.319 0.000 2.032 45 K HA -0.160 4.456 4.320 0.494 0.000 0.209 45 K C 2.411 178.842 176.600 -0.283 0.000 1.048 45 K CA 1.400 57.471 56.287 -0.359 0.000 0.927 45 K CB -0.586 31.814 32.500 -0.165 0.000 0.712 45 K HN 0.366 nan 8.250 nan 0.000 0.441 46 A N 1.257 123.964 122.820 -0.188 0.000 1.883 46 A HA -0.214 4.402 4.320 0.494 0.000 0.217 46 A C 2.003 179.492 177.584 -0.157 0.000 1.186 46 A CA 1.642 53.596 52.037 -0.140 0.000 0.624 46 A CB -0.983 17.964 19.000 -0.089 0.000 0.822 46 A HN 0.640 nan 8.150 nan 0.000 0.444 47 W N 0.325 121.404 121.300 -0.368 0.000 2.354 47 W HA -0.124 4.807 4.660 0.453 0.000 0.315 47 W C 1.743 178.116 176.519 -0.243 0.000 1.206 47 W CA 1.778 58.925 57.345 -0.330 0.000 1.290 47 W CB -0.582 28.530 29.460 -0.580 0.000 1.152 47 W HN 0.281 nan 8.180 nan 0.000 0.489 48 L N 0.848 121.694 121.223 -0.628 0.000 2.017 48 L HA -0.147 4.489 4.340 0.494 0.000 0.208 48 L C 2.426 178.928 176.870 -0.612 0.000 1.073 48 L CA 2.076 56.389 54.840 -0.879 0.000 0.745 48 L CB -1.231 40.466 42.059 -0.603 0.000 0.894 48 L HN 0.140 nan 8.230 nan 0.000 0.432 49 L N -0.797 120.184 121.223 -0.404 0.000 2.083 49 L HA -0.129 4.507 4.340 0.494 0.000 0.209 49 L C 2.504 179.268 176.870 -0.176 0.000 1.083 49 L CA 1.208 55.919 54.840 -0.215 0.000 0.752 49 L CB -1.368 40.622 42.059 -0.115 0.000 0.899 49 L HN 0.483 nan 8.230 nan 0.000 0.433 50 G N 0.323 108.981 108.800 -0.237 0.000 2.480 50 G HA2 -0.325 3.932 3.960 0.494 0.000 0.216 50 G HA3 -0.325 3.932 3.960 0.494 0.000 0.216 50 G C 1.545 176.328 174.900 -0.195 0.000 1.200 50 G CA 0.978 45.972 45.100 -0.177 0.000 0.782 50 G HN 0.229 nan 8.290 nan 0.000 0.554 51 L N 0.524 121.502 121.223 -0.408 0.000 2.043 51 L HA -0.000 4.636 4.340 0.494 0.000 0.212 51 L C 2.722 179.508 176.870 -0.140 0.000 1.075 51 L CA 1.482 56.119 54.840 -0.340 0.000 0.752 51 L CB -0.340 41.270 42.059 -0.749 0.000 0.891 51 L HN 0.232 nan 8.230 nan 0.000 0.432 52 L N -1.081 120.027 121.223 -0.192 0.000 2.217 52 L HA -0.106 4.530 4.340 0.494 0.000 0.211 52 L C 2.673 179.634 176.870 0.151 0.000 1.107 52 L CA 0.501 55.322 54.840 -0.032 0.000 0.783 52 L CB -0.600 41.370 42.059 -0.147 0.000 0.919 52 L HN 0.294 nan 8.230 nan 0.000 0.442 53 R N 0.036 120.602 120.500 0.110 0.000 2.062 53 R HA -0.143 4.493 4.340 0.494 0.000 0.226 53 R C 1.931 178.268 176.300 0.062 0.000 1.125 53 R CA 0.765 56.920 56.100 0.091 0.000 0.966 53 R CB -0.800 29.520 30.300 0.033 0.000 0.861 53 R HN 0.396 nan 8.270 nan 0.000 0.433 54 Q N 0.808 120.636 119.800 0.046 0.000 2.592 54 Q HA -0.196 4.441 4.340 0.494 0.000 0.219 54 Q C 0.112 175.997 176.000 -0.191 0.000 0.984 54 Q CA 1.516 57.296 55.803 -0.038 0.000 0.911 54 Q CB 0.016 28.741 28.738 -0.021 0.000 0.962 54 Q HN 0.519 nan 8.270 nan 0.000 0.532 55 H N -2.958 116.111 119.070 -0.002 0.000 3.398 55 H HA 0.272 5.124 4.556 0.494 0.000 0.260 55 H C 0.791 176.136 175.328 0.028 0.000 1.189 55 H CA 0.405 56.459 56.048 0.010 0.000 1.145 55 H CB 1.425 31.192 29.762 0.010 0.000 1.599 55 H HN 0.293 nan 8.280 nan 0.000 0.615 56 G N 0.710 109.584 108.800 0.123 0.000 2.168 56 G HA2 -0.346 3.911 3.960 0.494 0.000 0.263 56 G HA3 -0.346 3.911 3.960 0.494 0.000 0.263 56 G C 0.298 175.286 174.900 0.146 0.000 0.977 56 G CA 0.184 45.339 45.100 0.091 0.000 0.659 56 G HN 0.439 nan 8.290 nan 0.000 0.533 57 C N 0.409 119.831 119.300 0.203 0.000 2.517 57 C HA 0.371 5.127 4.460 0.494 0.000 0.403 57 C C 1.646 176.844 174.990 0.348 0.000 1.467 57 C CA 0.899 60.059 59.018 0.237 0.000 1.542 57 C CB -0.492 27.362 27.740 0.189 0.000 2.482 57 C HN 0.588 nan 8.230 nan 0.000 0.610 58 H N 1.968 121.148 119.070 0.182 0.000 2.393 58 H HA 0.231 5.084 4.556 0.495 0.000 0.301 58 H C 0.808 176.282 175.328 0.243 0.000 1.019 58 H CA 0.669 56.809 56.048 0.154 0.000 1.311 58 H CB 0.289 30.072 29.762 0.034 0.000 1.475 58 H HN 0.590 nan 8.280 nan 0.000 0.572 59 R N 1.243 121.762 120.500 0.032 0.000 2.216 59 R HA 0.417 5.053 4.340 0.494 0.000 0.332 59 R C -1.097 175.350 176.300 0.244 0.000 1.056 59 R CA -0.444 55.683 56.100 0.045 0.000 0.901 59 R CB 1.671 32.008 30.300 0.061 0.000 1.039 59 R HN 0.038 nan 8.270 nan 0.000 0.456 60 V N 4.881 124.919 119.914 0.208 0.000 2.555 60 V HA 0.328 4.744 4.120 0.494 0.000 0.302 60 V C -0.665 175.461 176.094 0.053 0.000 1.038 60 V CA -0.997 61.380 62.300 0.128 0.000 0.887 60 V CB 1.890 33.685 31.823 -0.046 0.000 0.991 60 V HN 0.495 nan 8.190 nan 0.000 0.434 61 L N 3.694 124.800 121.223 -0.196 0.000 2.305 61 L HA 0.637 5.273 4.340 0.494 0.000 0.284 61 L C -0.514 176.246 176.870 -0.185 0.000 1.013 61 L CA 0.106 54.663 54.840 -0.472 0.000 0.819 61 L CB 1.407 42.704 42.059 -1.269 0.000 1.227 61 L HN 0.665 nan 8.230 nan 0.000 0.417 62 D N 3.751 124.121 120.400 -0.051 0.000 2.396 62 D HA 0.134 5.070 4.640 0.494 0.000 0.225 62 D C 0.927 177.282 176.300 0.092 0.000 1.121 62 D CA -0.160 53.868 54.000 0.047 0.000 0.853 62 D CB 1.476 42.340 40.800 0.107 0.000 1.043 62 D HN 0.468 nan 8.370 nan 0.000 0.500 63 V N 2.010 122.007 119.914 0.137 0.000 3.573 63 V HA 0.391 4.807 4.120 0.494 0.000 0.270 63 V C 0.874 177.240 176.094 0.454 0.000 1.221 63 V CA 0.770 63.238 62.300 0.281 0.000 1.163 63 V CB -0.314 31.706 31.823 0.328 0.000 0.847 63 V HN 0.504 nan 8.190 nan 0.000 0.468 64 A N -1.056 121.974 122.820 0.350 0.000 3.176 64 A HA 0.388 5.004 4.320 0.494 0.000 0.265 64 A C 1.257 178.974 177.584 0.221 0.000 0.936 64 A CA 0.383 52.624 52.037 0.340 0.000 1.033 64 A CB -0.305 18.970 19.000 0.459 0.000 1.158 64 A HN 0.489 nan 8.150 nan 0.000 0.485 65 C N 0.011 119.420 119.300 0.182 0.000 2.363 65 C HA 0.130 4.886 4.460 0.494 0.000 0.274 65 C C 2.323 177.418 174.990 0.175 0.000 1.183 65 C CA 2.429 61.555 59.018 0.181 0.000 1.771 65 C CB -1.202 26.638 27.740 0.166 0.000 2.059 65 C HN 2.109 nan 8.230 nan 0.000 0.455 66 G N -0.581 108.310 108.800 0.152 0.000 2.550 66 G HA2 -0.374 3.882 3.960 0.494 0.000 0.277 66 G HA3 -0.374 3.882 3.960 0.494 0.000 0.277 66 G C 0.862 175.861 174.900 0.166 0.000 1.190 66 G CA 1.597 46.789 45.100 0.154 0.000 0.971 66 G HN 1.495 nan 8.290 nan 0.000 0.559 67 T N -1.084 113.554 114.554 0.139 0.000 3.194 67 T HA 0.441 5.087 4.350 0.494 0.000 0.251 67 T C 2.277 177.102 174.700 0.208 0.000 1.132 67 T CA 1.462 63.658 62.100 0.161 0.000 1.028 67 T CB -0.133 68.734 68.868 -0.000 0.000 0.976 67 T HN 2.758 nan 8.240 nan 0.000 0.535 68 G N 0.489 109.429 108.800 0.234 0.000 2.143 68 G HA2 -0.302 3.955 3.960 0.494 0.000 0.248 68 G HA3 -0.302 3.955 3.960 0.494 0.000 0.248 68 G C 0.804 175.843 174.900 0.232 0.000 0.991 68 G CA 0.170 45.473 45.100 0.337 0.000 0.689 68 G HN 0.513 nan 8.290 nan 0.000 0.522 69 V N 0.505 120.506 119.914 0.145 0.000 2.255 69 V HA -0.183 4.233 4.120 0.494 0.000 0.247 69 V C 2.581 178.734 176.094 0.098 0.000 1.051 69 V CA 2.621 64.983 62.300 0.103 0.000 1.018 69 V CB -0.348 31.517 31.823 0.071 0.000 0.641 69 V HN 0.447 nan 8.190 nan 0.000 0.445 70 D N -0.284 120.192 120.400 0.126 0.000 2.144 70 D HA -0.089 4.847 4.640 0.494 0.000 0.200 70 D C 2.439 178.733 176.300 -0.010 0.000 0.978 70 D CA 1.431 55.493 54.000 0.103 0.000 0.833 70 D CB -0.112 40.796 40.800 0.180 0.000 0.961 70 D HN 0.371 nan 8.370 nan 0.000 0.470 71 S N 0.565 116.274 115.700 0.015 0.000 2.355 71 S HA -0.062 4.704 4.470 0.494 0.000 0.222 71 S C 2.200 176.568 174.600 -0.387 0.000 1.031 71 S CA 0.395 58.533 58.200 -0.102 0.000 0.993 71 S CB -0.106 63.195 63.200 0.168 0.000 0.859 71 S HN 0.257 nan 8.310 nan 0.000 0.453 72 I N 1.516 121.905 120.570 -0.302 0.000 2.315 72 I HA -0.263 4.203 4.170 0.494 0.000 0.251 72 I C 2.497 178.486 176.117 -0.214 0.000 1.125 72 I CA 1.251 62.360 61.300 -0.317 0.000 1.392 72 I CB -0.329 37.678 38.000 0.011 0.000 1.065 72 I HN 0.378 nan 8.210 nan 0.000 0.424 73 M N 0.910 120.427 119.600 -0.138 0.000 2.077 73 M HA -0.191 4.585 4.480 0.494 0.000 0.261 73 M C 2.321 178.532 176.300 -0.149 0.000 1.070 73 M CA 1.927 57.163 55.300 -0.108 0.000 1.125 73 M CB -0.086 32.463 32.600 -0.085 0.000 1.339 73 M HN 0.157 nan 8.290 nan 0.000 0.409 74 L N -0.017 121.075 121.223 -0.217 0.000 2.187 74 L HA -0.182 4.454 4.340 0.494 0.000 0.213 74 L C 2.330 179.152 176.870 -0.079 0.000 1.100 74 L CA 0.662 55.374 54.840 -0.213 0.000 0.765 74 L CB -0.828 40.974 42.059 -0.429 0.000 0.904 74 L HN 0.242 nan 8.230 nan 0.000 0.437 75 V N -0.135 119.577 119.914 -0.336 0.000 2.379 75 V HA -0.223 4.194 4.120 0.494 0.000 0.245 75 V C 2.307 178.173 176.094 -0.379 0.000 1.044 75 V CA 1.620 63.623 62.300 -0.496 0.000 1.036 75 V CB -0.325 30.864 31.823 -1.057 0.000 0.664 75 V HN 0.448 nan 8.190 nan 0.000 0.453 76 E N -0.188 119.841 120.200 -0.285 0.000 2.150 76 E HA -0.152 4.494 4.350 0.494 0.000 0.193 76 E C 1.616 178.184 176.600 -0.053 0.000 0.985 76 E CA 0.769 57.092 56.400 -0.128 0.000 0.814 76 E CB -0.013 29.673 29.700 -0.023 0.000 0.752 76 E HN 0.511 nan 8.360 nan 0.000 0.466 77 E N -0.315 119.891 120.200 0.010 0.000 2.403 77 E HA 0.045 4.692 4.350 0.494 0.000 0.187 77 E C 0.974 177.549 176.600 -0.042 0.000 1.073 77 E CA 0.464 56.901 56.400 0.061 0.000 0.888 77 E CB 0.508 30.343 29.700 0.226 0.000 1.035 77 E HN 0.396 nan 8.360 nan 0.000 0.471 78 G N 0.801 109.560 108.800 -0.068 0.000 2.179 78 G HA2 -0.303 3.954 3.960 0.494 0.000 0.260 78 G HA3 -0.303 3.954 3.960 0.494 0.000 0.260 78 G C 0.197 175.002 174.900 -0.158 0.000 0.977 78 G CA 0.043 45.058 45.100 -0.142 0.000 0.641 78 G HN 0.235 nan 8.290 nan 0.000 0.533 79 F N 1.233 121.130 119.950 -0.088 0.000 2.440 79 F HA 0.576 5.408 4.527 0.508 0.000 0.323 79 F C 1.299 176.963 175.800 -0.227 0.000 1.192 79 F CA 0.230 58.148 58.000 -0.137 0.000 1.252 79 F CB 0.976 39.889 39.000 -0.146 0.000 1.214 79 F HN 0.035 nan 8.300 nan 0.000 0.578 80 S N 1.436 116.999 115.700 -0.229 0.000 2.399 80 S HA 0.537 5.303 4.470 0.494 0.000 0.301 80 S C -1.001 173.601 174.600 0.002 0.000 1.093 80 S CA -0.607 57.480 58.200 -0.189 0.000 1.077 80 S CB -0.390 62.562 63.200 -0.414 0.000 0.980 80 S HN 0.371 nan 8.310 nan 0.000 0.494 81 V N 5.009 124.961 119.914 0.064 0.000 2.417 81 V HA 0.592 5.008 4.120 0.494 0.000 0.291 81 V C 0.439 176.724 176.094 0.319 0.000 1.024 81 V CA -0.768 61.610 62.300 0.129 0.000 0.861 81 V CB 1.528 33.323 31.823 -0.047 0.000 0.985 81 V HN 0.853 nan 8.190 nan 0.000 0.436 82 T N 2.494 117.214 114.554 0.275 0.000 2.833 82 T HA 0.523 5.169 4.350 0.494 0.000 0.297 82 T C -0.223 174.595 174.700 0.197 0.000 1.015 82 T CA -0.311 61.952 62.100 0.271 0.000 0.963 82 T CB 1.117 70.154 68.868 0.282 0.000 0.955 82 T HN 0.578 nan 8.240 nan 0.000 0.449 83 S N 2.806 118.663 115.700 0.261 0.000 2.617 83 S HA 0.831 5.597 4.470 0.494 0.000 0.283 83 S C -0.663 173.997 174.600 0.099 0.000 1.189 83 S CA -0.690 57.642 58.200 0.221 0.000 1.036 83 S CB 1.581 65.015 63.200 0.389 0.000 1.014 83 S HN 0.777 nan 8.310 nan 0.000 0.522 84 V N 2.035 122.006 119.914 0.094 0.000 2.924 84 V HA 0.544 4.960 4.120 0.494 0.000 0.300 84 V C -1.391 174.734 176.094 0.052 0.000 1.227 84 V CA -0.625 61.709 62.300 0.057 0.000 0.954 84 V CB 2.390 34.245 31.823 0.054 0.000 1.055 84 V HN 0.914 nan 8.190 nan 0.000 0.429 85 D N 2.052 122.453 120.400 0.002 0.000 2.609 85 D HA 0.621 5.557 4.640 0.494 0.000 0.239 85 D C 0.306 176.547 176.300 -0.098 0.000 1.229 85 D CA 0.173 54.143 54.000 -0.051 0.000 0.808 85 D CB 2.832 43.632 40.800 0.000 0.000 1.448 85 D HN 0.570 nan 8.370 nan 0.000 0.433 86 A N 1.061 123.773 122.820 -0.180 0.000 2.132 86 A HA 0.095 4.711 4.320 0.494 0.000 0.213 86 A C 0.941 178.460 177.584 -0.108 0.000 1.154 86 A CA 0.415 52.355 52.037 -0.162 0.000 0.753 86 A CB 0.131 18.982 19.000 -0.248 0.000 0.826 86 A HN 0.216 nan 8.150 nan 0.000 0.469 87 S N 0.660 116.311 115.700 -0.082 0.000 2.415 87 S HA 0.224 4.991 4.470 0.494 0.000 0.313 87 S C 0.147 174.741 174.600 -0.011 0.000 1.067 87 S CA -0.661 57.516 58.200 -0.039 0.000 1.099 87 S CB 0.057 63.254 63.200 -0.005 0.000 0.991 87 S HN 0.359 nan 8.310 nan 0.000 0.491 88 D N 4.253 124.636 120.400 -0.027 0.000 2.144 88 D HA -0.110 4.826 4.640 0.494 0.000 0.199 88 D C 1.582 177.872 176.300 -0.017 0.000 0.984 88 D CA 1.061 55.042 54.000 -0.031 0.000 0.834 88 D CB 0.078 40.850 40.800 -0.046 0.000 0.955 88 D HN 0.601 nan 8.370 nan 0.000 0.465 89 K N -0.142 120.266 120.400 0.012 0.000 2.152 89 K HA -0.061 4.556 4.320 0.494 0.000 0.206 89 K C 2.103 178.793 176.600 0.150 0.000 1.048 89 K CA 0.968 57.291 56.287 0.060 0.000 0.933 89 K CB 0.100 32.658 32.500 0.097 0.000 0.721 89 K HN 0.113 nan 8.250 nan 0.000 0.447 90 M N -0.725 118.993 119.600 0.196 0.000 2.447 90 M HA -0.042 4.734 4.480 0.494 0.000 0.266 90 M C 1.810 178.234 176.300 0.207 0.000 1.120 90 M CA 0.399 55.879 55.300 0.301 0.000 1.166 90 M CB 0.016 32.776 32.600 0.267 0.000 1.349 90 M HN 0.075 nan 8.290 nan 0.000 0.463 91 L N 1.484 122.761 121.223 0.090 0.000 2.187 91 L HA -0.184 4.452 4.340 0.494 0.000 0.213 91 L C 2.414 179.278 176.870 -0.010 0.000 1.100 91 L CA 1.774 56.637 54.840 0.039 0.000 0.765 91 L CB -0.704 41.350 42.059 -0.008 0.000 0.904 91 L HN 0.235 nan 8.230 nan 0.000 0.437 92 K N -1.467 118.885 120.400 -0.081 0.000 2.113 92 K HA -0.263 4.353 4.320 0.494 0.000 0.208 92 K C 2.030 178.513 176.600 -0.194 0.000 1.047 92 K CA 2.019 58.186 56.287 -0.199 0.000 0.928 92 K CB -0.351 31.945 32.500 -0.341 0.000 0.716 92 K HN 0.339 nan 8.250 nan 0.000 0.446 93 Y N 0.267 120.575 120.300 0.014 0.000 2.314 93 Y HA -0.019 4.831 4.550 0.500 0.000 0.293 93 Y C 2.430 178.367 175.900 0.062 0.000 1.129 93 Y CA 0.928 59.042 58.100 0.025 0.000 1.201 93 Y CB -0.408 38.056 38.460 0.007 0.000 0.999 93 Y HN 0.203 nan 8.280 nan 0.000 0.541 94 A N 0.217 123.160 122.820 0.206 0.000 1.855 94 A HA -0.111 4.505 4.320 0.494 0.000 0.215 94 A C 2.206 179.815 177.584 0.041 0.000 1.191 94 A CA 1.356 53.507 52.037 0.190 0.000 0.613 94 A CB -1.083 17.996 19.000 0.133 0.000 0.829 94 A HN 0.424 nan 8.150 nan 0.000 0.442 95 L N -0.561 120.631 121.223 -0.053 0.000 2.042 95 L HA -0.242 4.394 4.340 0.494 0.000 0.210 95 L C 2.646 179.545 176.870 0.050 0.000 1.076 95 L CA 2.041 56.835 54.840 -0.077 0.000 0.749 95 L CB -0.445 41.558 42.059 -0.093 0.000 0.893 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 K N -0.073 120.363 120.400 0.060 0.000 2.103 96 K HA -0.265 4.351 4.320 0.494 0.000 0.207 96 K C 2.093 178.804 176.600 0.185 0.000 1.048 96 K CA 1.706 58.059 56.287 0.110 0.000 0.930 96 K CB 0.076 32.618 32.500 0.070 0.000 0.716 96 K HN 0.104 nan 8.250 nan 0.000 0.444 97 E N 0.709 121.025 120.200 0.194 0.000 2.046 97 E HA -0.154 4.492 4.350 0.494 0.000 0.190 97 E C 1.921 178.639 176.600 0.198 0.000 0.982 97 E CA 1.269 57.785 56.400 0.193 0.000 0.800 97 E CB -0.081 29.783 29.700 0.274 0.000 0.756 97 E HN 0.188 nan 8.360 nan 0.000 0.449 98 R N -0.411 120.294 120.500 0.341 0.000 2.159 98 R HA -0.156 4.480 4.340 0.494 0.000 0.237 98 R C 2.222 178.666 176.300 0.240 0.000 1.131 98 R CA 1.504 57.846 56.100 0.404 0.000 0.982 98 R CB -0.540 29.891 30.300 0.219 0.000 0.868 98 R HN 0.463 nan 8.270 nan 0.000 0.453 99 W N 1.396 122.719 121.300 0.037 0.000 2.443 99 W HA -0.101 4.853 4.660 0.490 0.000 0.296 99 W C 0.894 177.409 176.519 -0.006 0.000 1.202 99 W CA 0.861 58.214 57.345 0.013 0.000 1.312 99 W CB -0.271 29.186 29.460 -0.006 0.000 1.120 99 W HN 0.141 nan 8.180 nan 0.000 0.536 100 N N 0.965 119.686 118.700 0.035 0.000 2.223 100 N HA -0.150 4.886 4.740 0.494 0.000 0.185 100 N C 1.114 176.492 175.510 -0.220 0.000 1.016 100 N CA 1.349 54.343 53.050 -0.093 0.000 0.863 100 N CB -0.480 38.005 38.487 -0.004 0.000 0.983 100 N HN 0.305 nan 8.380 nan 0.000 0.429 101 R N 0.812 121.159 120.500 -0.256 0.000 2.609 101 R HA 0.209 4.845 4.340 0.494 0.000 0.326 101 R C 1.487 177.679 176.300 -0.180 0.000 1.090 101 R CA -0.207 55.690 56.100 -0.338 0.000 1.072 101 R CB 0.356 30.173 30.300 -0.805 0.000 1.330 101 R HN 0.221 nan 8.270 nan 0.000 0.572 102 R N 1.249 121.625 120.500 -0.207 0.000 2.193 102 R HA -0.084 4.552 4.340 0.494 0.000 0.229 102 R C 0.794 177.042 176.300 -0.086 0.000 1.110 102 R CA 1.133 57.148 56.100 -0.143 0.000 0.988 102 R CB 0.130 30.184 30.300 -0.410 0.000 0.871 102 R HN -0.081 nan 8.270 nan 0.000 0.458 103 K N 1.238 121.568 120.400 -0.117 0.000 2.288 103 K HA 0.003 4.619 4.320 0.494 0.000 0.201 103 K C 0.038 176.645 176.600 0.011 0.000 1.048 103 K CA 0.739 56.988 56.287 -0.064 0.000 0.956 103 K CB 0.053 32.503 32.500 -0.083 0.000 0.746 103 K HN 0.472 nan 8.250 nan 0.000 0.461 104 E N 1.747 121.987 120.200 0.067 0.000 2.070 104 E HA 0.053 4.700 4.350 0.494 0.000 0.282 104 E C -1.941 174.771 176.600 0.187 0.000 1.104 104 E CA -1.765 54.727 56.400 0.154 0.000 0.876 104 E CB 0.888 30.761 29.700 0.288 0.000 1.055 104 E HN -0.114 nan 8.360 nan 0.000 0.401 105 P HA -0.319 nan 4.420 nan 0.000 0.219 105 P C 1.061 178.414 177.300 0.089 0.000 1.153 105 P CA 1.603 64.756 63.100 0.087 0.000 0.865 105 P CB 0.240 31.971 31.700 0.052 0.000 0.788 106 A N -2.036 120.821 122.820 0.062 0.000 1.930 106 A HA -0.152 4.465 4.320 0.494 0.000 0.217 106 A C 1.834 179.362 177.584 -0.094 0.000 1.175 106 A CA 1.328 53.330 52.037 -0.059 0.000 0.627 106 A CB -1.617 17.274 19.000 -0.181 0.000 0.815 106 A HN 0.126 nan 8.150 nan 0.000 0.443 107 F N -0.511 119.504 119.950 0.108 0.000 2.558 107 F HA 0.016 4.832 4.527 0.481 0.000 0.298 107 F C 1.846 177.789 175.800 0.238 0.000 1.119 107 F CA 1.232 59.362 58.000 0.217 0.000 1.451 107 F CB -0.114 38.994 39.000 0.181 0.000 1.091 107 F HN 0.333 nan 8.300 nan 0.000 0.563 108 D N -0.241 120.330 120.400 0.286 0.000 2.323 108 D HA -0.047 4.890 4.640 0.494 0.000 0.209 108 D C 1.538 177.945 176.300 0.178 0.000 0.973 108 D CA 0.838 54.958 54.000 0.199 0.000 0.874 108 D CB 0.079 40.953 40.800 0.123 0.000 0.930 108 D HN 0.073 nan 8.370 nan 0.000 0.521 109 K N -0.591 119.915 120.400 0.177 0.000 2.397 109 K HA 0.074 4.690 4.320 0.494 0.000 0.202 109 K C -0.497 176.241 176.600 0.230 0.000 1.022 109 K CA -0.493 55.888 56.287 0.156 0.000 1.141 109 K CB 0.403 32.967 32.500 0.106 0.000 0.857 109 K HN 0.191 nan 8.250 nan 0.000 0.514 110 W N 2.443 123.771 121.300 0.046 0.000 2.416 110 W HA 0.188 5.150 4.660 0.503 0.000 0.318 110 W C -0.721 175.847 176.519 0.083 0.000 1.150 110 W CA -0.968 56.405 57.345 0.045 0.000 1.392 110 W CB 0.177 29.661 29.460 0.040 0.000 1.311 110 W HN -0.344 nan 8.180 nan 0.000 0.436 111 V N 9.164 129.208 119.914 0.217 0.000 2.461 111 V HA 0.265 4.681 4.120 0.494 0.000 0.275 111 V C 0.350 176.362 176.094 -0.138 0.000 1.047 111 V CA -0.379 61.936 62.300 0.025 0.000 0.955 111 V CB 0.611 32.501 31.823 0.112 0.000 0.988 111 V HN 0.317 nan 8.190 nan 0.000 0.471 112 I N 5.017 125.440 120.570 -0.245 0.000 2.447 112 I HA 0.572 5.038 4.170 0.494 0.000 0.287 112 I C -0.458 175.587 176.117 -0.120 0.000 1.023 112 I CA -0.416 60.729 61.300 -0.258 0.000 1.083 112 I CB 1.840 39.551 38.000 -0.481 0.000 1.245 112 I HN 0.519 nan 8.210 nan 0.000 0.434 113 E N 4.639 124.807 120.200 -0.054 0.000 2.416 113 E HA 0.451 5.098 4.350 0.494 0.000 0.273 113 E C -1.149 175.439 176.600 -0.019 0.000 0.935 113 E CA -0.862 55.521 56.400 -0.027 0.000 0.784 113 E CB 2.116 31.820 29.700 0.006 0.000 1.301 113 E HN 0.466 nan 8.360 nan 0.000 0.454 114 E N 0.387 120.575 120.200 -0.021 0.000 2.283 114 E HA 0.643 5.289 4.350 0.494 0.000 0.278 114 E C -0.768 175.825 176.600 -0.013 0.000 1.027 114 E CA -0.557 55.828 56.400 -0.026 0.000 0.843 114 E CB 1.422 31.103 29.700 -0.033 0.000 1.062 114 E HN 0.472 nan 8.360 nan 0.000 0.401 115 A N 3.373 126.180 122.820 -0.022 0.000 2.605 115 A HA 0.423 5.039 4.320 0.494 0.000 0.294 115 A C -1.525 176.030 177.584 -0.048 0.000 1.062 115 A CA -0.861 51.173 52.037 -0.004 0.000 0.682 115 A CB 1.684 20.707 19.000 0.038 0.000 1.278 115 A HN 0.531 nan 8.150 nan 0.000 0.410 116 N N 1.074 119.760 118.700 -0.023 0.000 2.342 116 N HA 0.270 5.306 4.740 0.494 0.000 0.293 116 N C 0.463 176.026 175.510 0.090 0.000 1.026 116 N CA -0.625 52.387 53.050 -0.064 0.000 0.857 116 N CB 0.862 39.327 38.487 -0.037 0.000 1.256 116 N HN 0.672 nan 8.380 nan 0.000 0.484 117 W N 2.753 124.087 121.300 0.057 0.000 2.318 117 W HA -0.119 4.832 4.660 0.484 0.000 0.313 117 W C 1.776 178.331 176.519 0.060 0.000 1.221 117 W CA 0.437 57.826 57.345 0.073 0.000 1.266 117 W CB -0.827 28.703 29.460 0.117 0.000 1.150 117 W HN 0.554 nan 8.180 nan 0.000 0.496 118 L N 0.122 121.519 121.223 0.289 0.000 2.261 118 L HA -0.140 4.496 4.340 0.494 0.000 0.216 118 L C 1.687 178.628 176.870 0.118 0.000 1.114 118 L CA 1.844 56.789 54.840 0.174 0.000 0.777 118 L CB -0.986 41.148 42.059 0.125 0.000 0.910 118 L HN 0.036 nan 8.230 nan 0.000 0.440 119 T N -4.953 109.668 114.554 0.111 0.000 3.442 119 T HA 0.177 4.823 4.350 0.494 0.000 0.295 119 T C 0.986 175.740 174.700 0.090 0.000 1.007 119 T CA -0.398 61.750 62.100 0.080 0.000 0.962 119 T CB 0.264 69.163 68.868 0.053 0.000 1.187 119 T HN -0.052 nan 8.240 nan 0.000 0.490 120 L N 2.806 124.103 121.223 0.125 0.000 2.083 120 L HA 0.016 4.652 4.340 0.494 0.000 0.209 120 L C 2.008 178.940 176.870 0.104 0.000 1.083 120 L CA 2.294 57.213 54.840 0.132 0.000 0.752 120 L CB -0.533 41.633 42.059 0.177 0.000 0.899 120 L HN 0.524 nan 8.230 nan 0.000 0.433 121 D N -1.343 119.110 120.400 0.088 0.000 2.182 121 D HA -0.242 4.694 4.640 0.494 0.000 0.201 121 D C 1.785 178.128 176.300 0.072 0.000 0.986 121 D CA 1.620 55.666 54.000 0.077 0.000 0.847 121 D CB -0.303 40.533 40.800 0.060 0.000 0.942 121 D HN 0.343 nan 8.370 nan 0.000 0.467 122 K N -0.648 119.790 120.400 0.064 0.000 2.308 122 K HA 0.032 4.649 4.320 0.494 0.000 0.197 122 K C 1.055 177.688 176.600 0.056 0.000 1.049 122 K CA 0.549 56.869 56.287 0.054 0.000 0.991 122 K CB 0.328 32.853 32.500 0.042 0.000 0.836 122 K HN 0.012 nan 8.250 nan 0.000 0.500 123 D N 0.912 121.349 120.400 0.061 0.000 2.224 123 D HA -0.075 4.861 4.640 0.494 0.000 0.205 123 D C 0.516 176.858 176.300 0.069 0.000 0.965 123 D CA 0.805 54.839 54.000 0.056 0.000 0.852 123 D CB 0.220 41.052 40.800 0.052 0.000 0.947 123 D HN 0.029 nan 8.370 nan 0.000 0.494 124 V N -0.559 119.410 119.914 0.091 0.000 2.487 124 V HA 0.487 4.903 4.120 0.494 0.000 0.298 124 V C -2.683 173.491 176.094 0.133 0.000 1.028 124 V CA -2.060 60.311 62.300 0.119 0.000 0.860 124 V CB 1.929 33.839 31.823 0.143 0.000 0.991 124 V HN -0.157 nan 8.190 nan 0.000 0.427 125 P HA 0.536 nan 4.420 nan 0.000 0.284 125 P C -0.001 177.372 177.300 0.121 0.000 1.343 125 P CA 0.116 63.277 63.100 0.103 0.000 0.826 125 P CB 1.766 33.511 31.700 0.076 0.000 0.956 126 A N 3.245 126.131 122.820 0.110 0.000 1.780 126 A HA 0.611 5.227 4.320 0.494 0.000 0.178 126 A C 1.596 179.192 177.584 0.021 0.000 2.054 126 A CA 0.954 53.033 52.037 0.070 0.000 1.289 126 A CB -0.707 18.415 19.000 0.204 0.000 0.942 126 A HN 0.516 nan 8.150 nan 0.000 0.659 127 G N -1.087 107.743 108.800 0.050 0.000 2.507 127 G HA2 -0.400 3.856 3.960 0.494 0.000 0.240 127 G HA3 -0.400 3.856 3.960 0.494 0.000 0.240 127 G C 1.086 175.995 174.900 0.017 0.000 1.119 127 G CA 2.050 47.170 45.100 0.033 0.000 0.664 127 G HN 1.268 nan 8.290 nan 0.000 0.516 128 D N -0.085 120.304 120.400 -0.019 0.000 2.214 128 D HA 0.555 5.491 4.640 0.494 0.000 0.217 128 D C 2.133 178.417 176.300 -0.027 0.000 0.973 128 D CA 2.548 56.526 54.000 -0.035 0.000 0.880 128 D CB -0.214 40.539 40.800 -0.077 0.000 1.031 128 D HN 2.321 nan 8.370 nan 0.000 0.468 129 G N -2.055 106.695 108.800 -0.083 0.000 2.347 129 G HA2 0.365 4.622 3.960 0.494 0.000 0.477 129 G HA3 0.365 4.622 3.960 0.494 0.000 0.477 129 G C -1.427 173.379 174.900 -0.155 0.000 1.349 129 G CA -0.634 44.470 45.100 0.007 0.000 1.000 129 G HN 0.521 nan 8.290 nan 0.000 0.605 130 F N 0.306 120.296 119.950 0.067 0.000 2.546 130 F HA 0.476 5.302 4.527 0.498 0.000 0.320 130 F C 1.212 177.050 175.800 0.063 0.000 1.076 130 F CA -0.629 57.410 58.000 0.064 0.000 0.928 130 F CB 2.048 41.086 39.000 0.064 0.000 1.189 130 F HN 0.439 nan 8.300 nan 0.000 0.465 131 D N 1.418 121.960 120.400 0.236 0.000 2.092 131 D HA -0.029 4.907 4.640 0.494 0.000 0.193 131 D C 0.471 176.862 176.300 0.151 0.000 0.994 131 D CA 1.488 55.589 54.000 0.169 0.000 0.828 131 D CB 0.008 40.911 40.800 0.172 0.000 0.963 131 D HN 0.421 nan 8.370 nan 0.000 0.450 132 A N -0.370 122.546 122.820 0.161 0.000 2.475 132 A HA 0.585 5.202 4.320 0.494 0.000 0.301 132 A C -1.180 176.445 177.584 0.070 0.000 1.059 132 A CA -0.577 51.510 52.037 0.083 0.000 0.710 132 A CB 2.175 21.178 19.000 0.006 0.000 1.288 132 A HN -0.083 nan 8.150 nan 0.000 0.408 133 V N 2.845 122.786 119.914 0.045 0.000 2.444 133 V HA 0.517 4.934 4.120 0.494 0.000 0.294 133 V C -0.355 175.754 176.094 0.024 0.000 1.022 133 V CA -0.255 62.046 62.300 0.002 0.000 0.850 133 V CB 1.178 33.014 31.823 0.021 0.000 0.992 133 V HN 0.836 nan 8.190 nan 0.000 0.426 134 I N 1.832 122.413 120.570 0.018 0.000 2.562 134 I HA 0.829 5.295 4.170 0.494 0.000 0.301 134 I C -0.474 175.709 176.117 0.111 0.000 1.003 134 I CA -0.399 60.945 61.300 0.073 0.000 1.127 134 I CB 1.965 40.004 38.000 0.064 0.000 1.304 134 I HN 0.624 nan 8.210 nan 0.000 0.446 135 C N 7.290 126.677 119.300 0.146 0.000 3.296 135 C HA 0.633 5.389 4.460 0.494 0.000 0.317 135 C C -0.644 174.453 174.990 0.179 0.000 1.040 135 C CA -0.354 58.768 59.018 0.174 0.000 1.352 135 C CB -0.862 26.941 27.740 0.105 0.000 1.797 135 C HN 0.868 nan 8.230 nan 0.000 0.552 136 L N 3.288 124.614 121.223 0.172 0.000 2.260 136 L HA 0.865 5.501 4.340 0.494 0.000 0.265 136 L C 1.299 178.133 176.870 -0.060 0.000 1.015 136 L CA -0.011 54.885 54.840 0.094 0.000 0.826 136 L CB 1.270 43.461 42.059 0.219 0.000 1.373 136 L HN 0.686 nan 8.230 nan 0.000 0.450 137 G N 0.982 109.527 108.800 -0.424 0.000 2.132 137 G HA2 -0.313 3.944 3.960 0.494 0.000 0.234 137 G HA3 -0.313 3.944 3.960 0.494 0.000 0.234 137 G C 0.418 175.276 174.900 -0.070 0.000 0.989 137 G CA 0.403 45.259 45.100 -0.407 0.000 0.676 137 G HN 0.872 nan 8.290 nan 0.000 0.522 138 N N -1.122 117.581 118.700 0.006 0.000 2.735 138 N HA -0.205 4.831 4.740 0.494 0.000 0.248 138 N C 1.262 176.832 175.510 0.100 0.000 1.083 138 N CA 1.864 55.023 53.050 0.181 0.000 0.703 138 N CB -1.279 37.394 38.487 0.310 0.000 1.005 138 N HN 0.641 nan 8.380 nan 0.000 0.550 139 S N -0.847 114.887 115.700 0.057 0.000 2.395 139 S HA 0.023 4.789 4.470 0.494 0.000 0.225 139 S C 1.260 175.956 174.600 0.160 0.000 1.027 139 S CA 0.723 58.884 58.200 -0.065 0.000 0.965 139 S CB -0.260 63.089 63.200 0.247 0.000 0.812 139 S HN 0.498 nan 8.310 nan 0.000 0.482 140 F N 2.804 122.832 119.950 0.130 0.000 2.250 140 F HA -0.078 4.742 4.527 0.489 0.000 0.301 140 F C 2.174 178.095 175.800 0.202 0.000 1.077 140 F CA 0.739 58.779 58.000 0.067 0.000 1.348 140 F CB -0.433 38.468 39.000 -0.165 0.000 1.040 140 F HN 0.194 nan 8.300 nan 0.000 0.509 141 A N -1.205 121.767 122.820 0.253 0.000 2.172 141 A HA -0.168 4.448 4.320 0.494 0.000 0.216 141 A C 1.743 179.534 177.584 0.345 0.000 1.154 141 A CA 1.397 53.662 52.037 0.380 0.000 0.701 141 A CB -1.320 18.027 19.000 0.578 0.000 0.789 141 A HN 0.677 nan 8.150 nan 0.000 0.465 142 H N -1.949 117.262 119.070 0.235 0.000 2.495 142 H HA 0.074 4.925 4.556 0.491 0.000 0.287 142 H C 0.320 175.677 175.328 0.048 0.000 1.033 142 H CA -0.043 56.054 56.048 0.083 0.000 1.307 142 H CB 0.096 29.904 29.762 0.077 0.000 1.401 142 H HN 0.403 nan 8.280 nan 0.000 0.555 143 L N 4.060 125.386 121.223 0.172 0.000 2.385 143 L HA 0.157 4.793 4.340 0.494 0.000 0.281 143 L C -2.196 174.787 176.870 0.188 0.000 1.106 143 L CA -1.802 53.106 54.840 0.112 0.000 0.856 143 L CB 0.503 42.560 42.059 -0.003 0.000 1.186 143 L HN -0.084 nan 8.230 nan 0.000 0.453 144 P HA 0.153 nan 4.420 nan 0.000 0.278 144 P C -1.337 175.985 177.300 0.037 0.000 1.266 144 P CA -0.502 62.681 63.100 0.138 0.000 0.807 144 P CB 0.977 32.703 31.700 0.043 0.000 1.094 145 D N -0.278 120.099 120.400 -0.038 0.000 2.505 145 D HA 0.186 5.122 4.640 0.494 0.000 0.242 145 D C 0.831 177.144 176.300 0.022 0.000 1.136 145 D CA -0.229 53.654 54.000 -0.195 0.000 0.954 145 D CB -0.119 40.554 40.800 -0.212 0.000 1.002 145 D HN 0.030 nan 8.370 nan 0.000 0.512 146 S N 2.502 118.202 115.700 -0.001 0.000 2.345 146 S HA -0.161 4.605 4.470 0.494 0.000 0.220 146 S C 1.708 176.332 174.600 0.040 0.000 1.031 146 S CA 0.832 59.059 58.200 0.045 0.000 0.996 146 S CB -0.040 63.169 63.200 0.014 0.000 0.882 146 S HN 0.487 nan 8.310 nan 0.000 0.445 147 K N 0.608 121.007 120.400 -0.002 0.000 2.362 147 K HA -0.013 4.604 4.320 0.494 0.000 0.200 147 K C 1.262 177.864 176.600 0.004 0.000 1.046 147 K CA 0.980 57.264 56.287 -0.006 0.000 0.952 147 K CB -0.328 32.158 32.500 -0.024 0.000 0.753 147 K HN 0.447 nan 8.250 nan 0.000 0.466 148 G N 0.877 109.692 108.800 0.025 0.000 2.195 148 G HA2 -0.253 4.003 3.960 0.494 0.000 0.246 148 G HA3 -0.253 4.003 3.960 0.494 0.000 0.246 148 G C 0.266 175.180 174.900 0.023 0.000 0.984 148 G CA 0.544 45.673 45.100 0.048 0.000 0.633 148 G HN 0.602 nan 8.290 nan 0.000 0.525 149 D N 0.166 120.555 120.400 -0.019 0.000 2.501 149 D HA 0.213 5.149 4.640 0.494 0.000 0.224 149 D C 1.020 177.283 176.300 -0.062 0.000 1.202 149 D CA 0.379 54.366 54.000 -0.023 0.000 0.829 149 D CB -0.461 40.328 40.800 -0.018 0.000 1.023 149 D HN 0.526 nan 8.370 nan 0.000 0.499 150 Q N 0.279 119.989 119.800 -0.150 0.000 2.461 150 Q HA -0.255 4.381 4.340 0.494 0.000 0.264 150 Q C 1.081 176.990 176.000 -0.152 0.000 1.085 150 Q CA 0.906 56.540 55.803 -0.281 0.000 1.006 150 Q CB -2.047 26.615 28.738 -0.126 0.000 1.437 150 Q HN 0.561 nan 8.270 nan 0.000 0.514 151 S N -1.158 114.475 115.700 -0.111 0.000 2.383 151 S HA -0.167 4.599 4.470 0.494 0.000 0.227 151 S C 1.434 176.019 174.600 -0.025 0.000 1.026 151 S CA 1.104 59.274 58.200 -0.049 0.000 0.981 151 S CB 0.016 63.196 63.200 -0.035 0.000 0.818 151 S HN 0.494 nan 8.310 nan 0.000 0.472 152 E N 0.906 121.070 120.200 -0.060 0.000 2.110 152 E HA -0.159 4.488 4.350 0.494 0.000 0.193 152 E C 2.010 178.695 176.600 0.142 0.000 0.988 152 E CA 1.466 57.876 56.400 0.017 0.000 0.804 152 E CB -0.303 29.390 29.700 -0.013 0.000 0.745 152 E HN 0.758 nan 8.360 nan 0.000 0.458 153 H N 0.011 119.100 119.070 0.031 0.000 2.321 153 H HA -0.046 4.808 4.556 0.496 0.000 0.300 153 H C 2.306 177.701 175.328 0.111 0.000 1.087 153 H CA 0.886 57.013 56.048 0.132 0.000 1.319 153 H CB 0.105 29.929 29.762 0.104 0.000 1.379 153 H HN 0.010 nan 8.280 nan 0.000 0.501 154 R N 0.247 120.830 120.500 0.138 0.000 2.092 154 R HA -0.111 4.525 4.340 0.494 0.000 0.231 154 R C 2.308 178.611 176.300 0.004 0.000 1.119 154 R CA 0.967 57.076 56.100 0.015 0.000 0.970 154 R CB -0.218 30.073 30.300 -0.014 0.000 0.864 154 R HN 0.192 nan 8.270 nan 0.000 0.440 155 L N 0.675 121.925 121.223 0.045 0.000 2.056 155 L HA -0.014 4.622 4.340 0.494 0.000 0.207 155 L C 2.221 179.130 176.870 0.066 0.000 1.078 155 L CA 1.821 56.687 54.840 0.042 0.000 0.749 155 L CB -0.534 41.558 42.059 0.054 0.000 0.901 155 L HN 0.099 nan 8.230 nan 0.000 0.433 156 A N -0.418 122.487 122.820 0.141 0.000 1.898 156 A HA -0.123 4.493 4.320 0.494 0.000 0.216 156 A C 2.253 179.847 177.584 0.017 0.000 1.181 156 A CA 1.858 54.009 52.037 0.190 0.000 0.620 156 A CB -0.873 18.341 19.000 0.357 0.000 0.819 156 A HN 0.490 nan 8.150 nan 0.000 0.442 157 L N -0.496 120.686 121.223 -0.068 0.000 2.046 157 L HA -0.195 4.441 4.340 0.494 0.000 0.208 157 L C 2.720 179.403 176.870 -0.312 0.000 1.077 157 L CA 1.706 56.340 54.840 -0.343 0.000 0.747 157 L CB -0.480 41.293 42.059 -0.477 0.000 0.896 157 L HN 0.383 nan 8.230 nan 0.000 0.432 158 K N 0.731 121.006 120.400 -0.209 0.000 2.009 158 K HA -0.211 4.405 4.320 0.494 0.000 0.210 158 K C 1.798 178.317 176.600 -0.136 0.000 1.049 158 K CA 1.879 58.053 56.287 -0.188 0.000 0.929 158 K CB -0.276 32.161 32.500 -0.105 0.000 0.714 158 K HN 0.282 nan 8.250 nan 0.000 0.440 159 N N 1.097 119.761 118.700 -0.061 0.000 2.166 159 N HA -0.104 4.932 4.740 0.494 0.000 0.186 159 N C 1.981 177.476 175.510 -0.025 0.000 1.019 159 N CA 1.080 54.127 53.050 -0.006 0.000 0.856 159 N CB -0.229 38.297 38.487 0.064 0.000 0.993 159 N HN 0.283 nan 8.380 nan 0.000 0.426 160 I N 0.601 121.113 120.570 -0.096 0.000 2.252 160 I HA -0.206 4.261 4.170 0.494 0.000 0.245 160 I C 2.179 178.218 176.117 -0.130 0.000 1.102 160 I CA 0.907 62.132 61.300 -0.124 0.000 1.385 160 I CB -0.251 37.590 38.000 -0.265 0.000 1.064 160 I HN 0.077 nan 8.210 nan 0.000 0.414 161 A N 0.718 123.373 122.820 -0.275 0.000 1.933 161 A HA -0.237 4.380 4.320 0.494 0.000 0.218 161 A C 2.495 180.054 177.584 -0.042 0.000 1.175 161 A CA 2.064 53.888 52.037 -0.356 0.000 0.628 161 A CB -0.894 17.474 19.000 -1.053 0.000 0.814 161 A HN 0.534 nan 8.150 nan 0.000 0.444 162 S N -0.179 115.495 115.700 -0.044 0.000 2.392 162 S HA -0.247 4.519 4.470 0.494 0.000 0.232 162 S C 1.830 176.502 174.600 0.120 0.000 1.041 162 S CA 1.972 60.201 58.200 0.048 0.000 1.026 162 S CB -0.604 62.617 63.200 0.035 0.000 0.845 162 S HN 0.396 nan 8.310 nan 0.000 0.465 163 M N 1.530 121.208 119.600 0.130 0.000 2.446 163 M HA 0.163 4.940 4.480 0.494 0.000 0.263 163 M C 0.431 176.913 176.300 0.305 0.000 1.066 163 M CA 0.356 55.796 55.300 0.233 0.000 1.087 163 M CB -1.355 31.333 32.600 0.147 0.000 1.406 163 M HN 0.142 nan 8.290 nan 0.000 0.459 164 V N 3.972 124.031 119.914 0.242 0.000 2.427 164 V HA 0.114 4.530 4.120 0.494 0.000 0.268 164 V C 0.915 177.131 176.094 0.202 0.000 1.046 164 V CA -0.717 61.733 62.300 0.249 0.000 0.970 164 V CB 0.047 32.047 31.823 0.294 0.000 1.001 164 V HN 0.432 nan 8.190 nan 0.000 0.476 165 R N 4.919 125.520 120.500 0.168 0.000 2.641 165 R HA 0.325 4.961 4.340 0.494 0.000 0.269 165 R C -2.687 173.664 176.300 0.085 0.000 1.074 165 R CA -1.679 54.485 56.100 0.108 0.000 1.133 165 R CB -0.417 29.927 30.300 0.073 0.000 1.029 165 R HN 0.321 nan 8.270 nan 0.000 0.488 166 P HA -0.059 nan 4.420 nan 0.000 0.263 166 P C 0.504 177.824 177.300 0.034 0.000 1.175 166 P CA 1.644 64.769 63.100 0.042 0.000 0.761 166 P CB 0.426 32.148 31.700 0.036 0.000 0.794 167 G N 1.674 110.484 108.800 0.016 0.000 2.162 167 G HA2 -0.189 4.067 3.960 0.494 0.000 0.260 167 G HA3 -0.189 4.067 3.960 0.494 0.000 0.260 167 G C 0.667 175.588 174.900 0.035 0.000 0.976 167 G CA -0.053 45.061 45.100 0.023 0.000 0.655 167 G HN 0.891 nan 8.290 nan 0.000 0.533 168 G N -1.139 107.679 108.800 0.030 0.000 2.616 168 G HA2 0.634 4.890 3.960 0.494 0.000 0.268 168 G HA3 0.634 4.890 3.960 0.494 0.000 0.268 168 G C -0.527 174.371 174.900 -0.003 0.000 1.213 168 G CA -0.334 44.794 45.100 0.046 0.000 0.926 168 G HN 0.810 nan 8.290 nan 0.000 0.523 169 L N -0.615 120.610 121.223 0.004 0.000 2.362 169 L HA 0.702 5.339 4.340 0.494 0.000 0.271 169 L C -1.009 175.879 176.870 0.029 0.000 1.002 169 L CA -0.871 53.937 54.840 -0.053 0.000 0.818 169 L CB 2.019 43.983 42.059 -0.159 0.000 1.298 169 L HN 0.413 nan 8.230 nan 0.000 0.420 170 L N 5.249 126.509 121.223 0.062 0.000 2.372 170 L HA 0.688 5.324 4.340 0.494 0.000 0.274 170 L C -1.470 175.489 176.870 0.149 0.000 0.988 170 L CA -0.322 54.608 54.840 0.150 0.000 0.833 170 L CB 1.896 44.153 42.059 0.331 0.000 1.236 170 L HN 0.297 nan 8.230 nan 0.000 0.410 171 V N 6.932 126.931 119.914 0.142 0.000 2.350 171 V HA 0.554 4.971 4.120 0.494 0.000 0.285 171 V C -0.230 176.002 176.094 0.231 0.000 1.014 171 V CA -0.386 62.043 62.300 0.215 0.000 0.831 171 V CB 1.302 33.256 31.823 0.219 0.000 1.000 171 V HN 0.739 nan 8.190 nan 0.000 0.433 172 I N 4.874 125.606 120.570 0.270 0.000 2.619 172 I HA 0.637 5.104 4.170 0.494 0.000 0.292 172 I C -1.457 174.841 176.117 0.303 0.000 1.100 172 I CA -0.277 61.163 61.300 0.233 0.000 1.043 172 I CB 2.384 40.469 38.000 0.142 0.000 1.239 172 I HN 0.802 nan 8.210 nan 0.000 0.420 173 D N 5.709 126.237 120.400 0.214 0.000 2.585 173 D HA 0.567 5.503 4.640 0.494 0.000 0.254 173 D C -1.364 174.983 176.300 0.079 0.000 1.067 173 D CA -0.202 53.891 54.000 0.156 0.000 1.090 173 D CB 1.587 42.489 40.800 0.170 0.000 1.408 173 D HN 0.650 nan 8.370 nan 0.000 0.554 174 H N -2.854 116.261 119.070 0.075 0.000 3.064 174 H HA 0.442 5.295 4.556 0.496 0.000 0.352 174 H C -0.681 174.660 175.328 0.023 0.000 1.260 174 H CA -0.865 55.209 56.048 0.043 0.000 1.160 174 H CB 1.076 30.755 29.762 -0.139 0.000 1.879 174 H HN 0.309 nan 8.280 nan 0.000 0.544 175 R N 0.699 121.154 120.500 -0.075 0.000 2.707 175 R HA 0.024 4.660 4.340 0.494 0.000 0.270 175 R C 0.426 176.466 176.300 -0.433 0.000 1.083 175 R CA -0.626 55.099 56.100 -0.625 0.000 1.182 175 R CB 0.335 30.055 30.300 -0.967 0.000 1.084 175 R HN 0.506 nan 8.270 nan 0.000 0.528 176 N N 1.677 120.063 118.700 -0.524 0.000 2.466 176 N HA -0.056 4.980 4.740 0.494 0.000 0.263 176 N C -0.314 175.099 175.510 -0.162 0.000 1.178 176 N CA 0.350 53.291 53.050 -0.183 0.000 0.983 176 N CB 0.139 38.388 38.487 -0.398 0.000 1.331 176 N HN 0.444 nan 8.380 nan 0.000 0.500 177 Y N 1.112 121.521 120.300 0.181 0.000 2.511 177 Y HA 0.058 4.905 4.550 0.494 0.000 0.279 177 Y C 1.277 177.228 175.900 0.086 0.000 1.157 177 Y CA 0.141 58.291 58.100 0.083 0.000 1.300 177 Y CB 0.362 38.855 38.460 0.054 0.000 1.052 177 Y HN 0.474 nan 8.280 nan 0.000 0.529 178 D N -1.346 119.214 120.400 0.266 0.000 2.144 178 D HA -0.212 4.724 4.640 0.494 0.000 0.200 178 D C 1.643 178.048 176.300 0.174 0.000 0.978 178 D CA 1.224 55.348 54.000 0.207 0.000 0.833 178 D CB -0.294 40.644 40.800 0.230 0.000 0.961 178 D HN 0.326 nan 8.370 nan 0.000 0.470 179 Y N 0.911 121.230 120.300 0.032 0.000 2.243 179 Y HA 0.033 4.879 4.550 0.493 0.000 0.293 179 Y C 1.829 177.707 175.900 -0.036 0.000 1.124 179 Y CA 0.945 59.029 58.100 -0.027 0.000 1.159 179 Y CB -0.177 38.225 38.460 -0.097 0.000 1.008 179 Y HN -0.085 nan 8.280 nan 0.000 0.527 180 I N -0.723 119.812 120.570 -0.058 0.000 2.226 180 I HA -0.306 4.161 4.170 0.494 0.000 0.245 180 I C 1.997 178.053 176.117 -0.101 0.000 1.100 180 I CA 0.888 62.114 61.300 -0.124 0.000 1.374 180 I CB -0.391 37.611 38.000 0.004 0.000 1.057 180 I HN 0.238 nan 8.210 nan 0.000 0.413 181 L N 0.698 121.913 121.223 -0.013 0.000 2.017 181 L HA -0.208 4.428 4.340 0.494 0.000 0.208 181 L C 2.920 179.747 176.870 -0.071 0.000 1.073 181 L CA 2.282 57.107 54.840 -0.026 0.000 0.745 181 L CB -1.128 40.938 42.059 0.012 0.000 0.894 181 L HN 0.357 nan 8.230 nan 0.000 0.432 182 S N -1.708 113.941 115.700 -0.084 0.000 2.368 182 S HA -0.190 4.576 4.470 0.494 0.000 0.225 182 S C 1.808 176.314 174.600 -0.158 0.000 1.030 182 S CA 1.670 59.812 58.200 -0.097 0.000 0.999 182 S CB -1.092 62.069 63.200 -0.066 0.000 0.844 182 S HN 0.587 nan 8.310 nan 0.000 0.459 183 T N -3.239 111.145 114.554 -0.284 0.000 3.060 183 T HA 0.515 5.161 4.350 0.494 0.000 0.249 183 T C 1.678 176.253 174.700 -0.208 0.000 1.079 183 T CA 0.689 62.618 62.100 -0.285 0.000 1.013 183 T CB -0.178 68.402 68.868 -0.481 0.000 0.975 183 T HN 1.164 nan 8.240 nan 0.000 0.518 184 G N 0.568 109.262 108.800 -0.177 0.000 2.228 184 G HA2 -0.292 3.964 3.960 0.494 0.000 0.270 184 G HA3 -0.292 3.964 3.960 0.494 0.000 0.270 184 G C 0.249 175.073 174.900 -0.126 0.000 0.976 184 G CA 0.236 45.261 45.100 -0.124 0.000 0.636 184 G HN 0.767 nan 8.290 nan 0.000 0.542 185 C N 0.313 119.512 119.300 -0.168 0.000 2.614 185 C HA 0.897 5.653 4.460 0.494 0.000 0.320 185 C C 0.741 175.644 174.990 -0.145 0.000 1.200 185 C CA -0.252 58.682 59.018 -0.140 0.000 1.700 185 C CB 1.589 29.256 27.740 -0.121 0.000 2.275 185 C HN 1.123 nan 8.230 nan 0.000 0.492 186 A N 2.811 125.567 122.820 -0.107 0.000 2.276 186 A HA 0.671 5.287 4.320 0.494 0.000 0.300 186 A C -2.296 175.261 177.584 -0.044 0.000 1.235 186 A CA -0.837 51.145 52.037 -0.092 0.000 0.867 186 A CB -0.497 18.431 19.000 -0.119 0.000 1.137 186 A HN 0.793 nan 8.150 nan 0.000 0.527 187 P HA -0.090 nan 4.420 nan 0.000 0.270 187 P C -2.174 175.122 177.300 -0.006 0.000 1.167 187 P CA -0.145 62.977 63.100 0.038 0.000 0.759 187 P CB -0.010 31.663 31.700 -0.046 0.000 0.777 188 P HA -0.087 nan 4.420 nan 0.000 0.232 188 P C 1.005 178.309 177.300 0.006 0.000 1.606 188 P CA 1.133 64.233 63.100 0.001 0.000 1.105 188 P CB -0.845 30.856 31.700 0.002 0.000 1.919 189 G N 2.440 111.250 108.800 0.017 0.000 2.317 189 G HA2 -0.357 3.900 3.960 0.494 0.000 0.265 189 G HA3 -0.357 3.900 3.960 0.494 0.000 0.265 189 G C 0.359 175.275 174.900 0.026 0.000 0.983 189 G CA 0.792 45.921 45.100 0.047 0.000 0.641 189 G HN 0.675 nan 8.290 nan 0.000 0.556 190 K N 0.638 121.035 120.400 -0.005 0.000 2.361 190 K HA 0.268 4.884 4.320 0.494 0.000 0.283 190 K C -0.067 176.508 176.600 -0.041 0.000 1.078 190 K CA -0.169 56.104 56.287 -0.025 0.000 1.041 190 K CB 0.471 32.952 32.500 -0.032 0.000 0.932 190 K HN 0.231 nan 8.250 nan 0.000 0.462 191 N N 3.674 122.323 118.700 -0.085 0.000 2.370 191 N HA 0.188 5.224 4.740 0.494 0.000 0.303 191 N C 0.236 175.637 175.510 -0.183 0.000 1.103 191 N CA -0.816 52.145 53.050 -0.148 0.000 0.848 191 N CB 1.318 39.514 38.487 -0.485 0.000 1.235 191 N HN 0.673 nan 8.380 nan 0.000 0.496 192 I N 0.409 120.865 120.570 -0.191 0.000 3.941 192 I HA 0.246 4.713 4.170 0.494 0.000 0.321 192 I C 0.779 176.731 176.117 -0.274 0.000 1.284 192 I CA 0.354 61.513 61.300 -0.235 0.000 1.226 192 I CB -0.376 37.416 38.000 -0.346 0.000 1.045 192 I HN 0.367 nan 8.210 nan 0.000 0.420 193 Y N 1.230 121.286 120.300 -0.407 0.000 2.397 193 Y HA 0.208 5.013 4.550 0.425 0.000 0.292 193 Y C 0.446 176.269 175.900 -0.128 0.000 1.115 193 Y CA 0.540 58.387 58.100 -0.422 0.000 1.208 193 Y CB -0.102 38.010 38.460 -0.580 0.000 1.046 193 Y HN 0.331 nan 8.280 nan 0.000 0.552 194 Y N -1.327 119.004 120.300 0.052 0.000 2.562 194 Y HA 0.505 5.321 4.550 0.443 0.000 0.345 194 Y C -1.091 174.837 175.900 0.047 0.000 1.045 194 Y CA -2.665 55.462 58.100 0.046 0.000 1.028 194 Y CB 0.775 39.242 38.460 0.012 0.000 1.297 194 Y HN -0.215 nan 8.280 nan 0.000 0.463 195 K N 1.311 121.850 120.400 0.232 0.000 2.284 195 K HA 0.395 5.011 4.320 0.494 0.000 0.287 195 K C -0.470 176.269 176.600 0.231 0.000 1.081 195 K CA -0.536 55.842 56.287 0.152 0.000 0.910 195 K CB 1.571 34.133 32.500 0.103 0.000 1.088 195 K HN 0.633 nan 8.250 nan 0.000 0.478 196 S N 3.492 119.327 115.700 0.225 0.000 2.485 196 S HA 0.033 4.799 4.470 0.494 0.000 0.312 196 S C 0.375 175.061 174.600 0.144 0.000 1.102 196 S CA -0.700 57.647 58.200 0.245 0.000 1.066 196 S CB 0.034 63.410 63.200 0.293 0.000 1.102 196 S HN 0.525 nan 8.310 nan 0.000 0.519 197 D N 3.025 123.488 120.400 0.106 0.000 2.277 197 D HA -0.008 4.928 4.640 0.494 0.000 0.208 197 D C 0.537 176.883 176.300 0.076 0.000 0.962 197 D CA 0.320 54.364 54.000 0.073 0.000 0.865 197 D CB 0.104 40.932 40.800 0.047 0.000 0.939 197 D HN 0.387 nan 8.370 nan 0.000 0.510 198 L N 1.383 122.664 121.223 0.096 0.000 2.350 198 L HA 0.189 4.825 4.340 0.494 0.000 0.275 198 L C -0.062 176.886 176.870 0.131 0.000 1.099 198 L CA -0.042 54.863 54.840 0.107 0.000 0.808 198 L CB 1.459 43.591 42.059 0.122 0.000 1.149 198 L HN -0.283 nan 8.230 nan 0.000 0.442 199 T N 4.964 119.585 114.554 0.112 0.000 2.869 199 T HA 0.486 5.132 4.350 0.494 0.000 0.295 199 T C -0.411 174.365 174.700 0.127 0.000 0.987 199 T CA -0.408 61.755 62.100 0.106 0.000 1.109 199 T CB 0.463 69.377 68.868 0.078 0.000 0.932 199 T HN 0.517 nan 8.240 nan 0.000 0.518 200 K N 1.636 122.112 120.400 0.125 0.000 2.532 200 K HA 0.479 5.095 4.320 0.494 0.000 0.265 200 K C -1.533 175.117 176.600 0.083 0.000 0.948 200 K CA -0.937 55.428 56.287 0.130 0.000 0.842 200 K CB 2.231 34.856 32.500 0.208 0.000 1.392 200 K HN 0.518 nan 8.250 nan 0.000 0.436 201 D N 1.885 122.314 120.400 0.049 0.000 2.502 201 D HA 0.436 5.372 4.640 0.494 0.000 0.249 201 D C -1.194 175.074 176.300 -0.052 0.000 1.092 201 D CA -0.467 53.534 54.000 0.003 0.000 0.839 201 D CB 0.983 41.781 40.800 -0.004 0.000 1.264 201 D HN 0.380 nan 8.370 nan 0.000 0.511 202 I N 3.178 123.694 120.570 -0.090 0.000 2.382 202 I HA 0.248 4.714 4.170 0.494 0.000 0.285 202 I C -0.150 175.857 176.117 -0.183 0.000 1.007 202 I CA -0.650 60.529 61.300 -0.203 0.000 1.142 202 I CB 1.984 39.842 38.000 -0.236 0.000 1.289 202 I HN 0.241 nan 8.210 nan 0.000 0.453 203 T N 4.424 118.858 114.554 -0.200 0.000 2.743 203 T HA 0.275 4.921 4.350 0.494 0.000 0.293 203 T C 0.171 174.773 174.700 -0.164 0.000 0.945 203 T CA -0.202 61.809 62.100 -0.148 0.000 1.030 203 T CB 0.777 69.575 68.868 -0.117 0.000 0.912 203 T HN 0.464 nan 8.240 nan 0.000 0.483 204 T N 3.410 117.887 114.554 -0.128 0.000 2.767 204 T HA 0.446 5.092 4.350 0.494 0.000 0.284 204 T C -0.028 174.624 174.700 -0.079 0.000 0.973 204 T CA -0.626 61.409 62.100 -0.109 0.000 0.996 204 T CB 0.874 69.681 68.868 -0.102 0.000 0.927 204 T HN 0.405 nan 8.240 nan 0.000 0.456 205 S N 2.476 118.139 115.700 -0.062 0.000 2.498 205 S HA 0.541 5.307 4.470 0.494 0.000 0.317 205 S C -0.181 174.395 174.600 -0.039 0.000 1.090 205 S CA -0.726 57.445 58.200 -0.048 0.000 1.089 205 S CB 1.107 64.282 63.200 -0.042 0.000 0.997 205 S HN 0.503 nan 8.310 nan 0.000 0.470 206 V N 4.223 124.111 119.914 -0.044 0.000 2.483 206 V HA 0.547 4.963 4.120 0.494 0.000 0.295 206 V C -0.415 175.656 176.094 -0.039 0.000 1.035 206 V CA -0.773 61.499 62.300 -0.047 0.000 0.896 206 V CB 1.517 33.308 31.823 -0.054 0.000 0.986 206 V HN 0.733 nan 8.190 nan 0.000 0.447 207 L N 4.394 125.597 121.223 -0.034 0.000 2.333 207 L HA 0.744 5.380 4.340 0.494 0.000 0.280 207 L C -0.089 176.776 176.870 -0.010 0.000 1.004 207 L CA 0.432 55.265 54.840 -0.013 0.000 0.820 207 L CB 2.163 44.234 42.059 0.020 0.000 1.247 207 L HN 0.748 nan 8.230 nan 0.000 0.416 208 T N 4.275 118.818 114.554 -0.019 0.000 2.786 208 T HA 0.508 5.154 4.350 0.494 0.000 0.283 208 T C -0.672 174.008 174.700 -0.034 0.000 0.992 208 T CA -0.428 61.659 62.100 -0.021 0.000 0.954 208 T CB 1.418 70.270 68.868 -0.028 0.000 0.934 208 T HN 0.290 nan 8.240 nan 0.000 0.440 209 V N 5.070 124.956 119.914 -0.045 0.000 2.311 209 V HA 0.334 4.751 4.120 0.494 0.000 0.275 209 V C 0.258 176.316 176.094 -0.059 0.000 1.022 209 V CA -0.878 61.369 62.300 -0.090 0.000 0.830 209 V CB 0.195 31.892 31.823 -0.211 0.000 1.012 209 V HN 1.008 nan 8.190 nan 0.000 0.452 210 N N 4.690 123.362 118.700 -0.046 0.000 2.780 210 N HA -0.224 4.812 4.740 0.494 0.000 0.247 210 N C 0.827 176.325 175.510 -0.020 0.000 1.076 210 N CA 1.099 54.130 53.050 -0.031 0.000 0.688 210 N CB -1.354 37.114 38.487 -0.031 0.000 0.957 210 N HN 1.065 nan 8.380 nan 0.000 0.551 211 N N -1.422 117.266 118.700 -0.020 0.000 2.863 211 N HA -0.265 4.772 4.740 0.494 0.000 0.245 211 N C -0.392 175.113 175.510 -0.008 0.000 1.001 211 N CA 1.518 54.560 53.050 -0.013 0.000 0.901 211 N CB -0.263 38.218 38.487 -0.009 0.000 1.124 211 N HN 0.551 nan 8.380 nan 0.000 0.582 212 K N 1.090 121.486 120.400 -0.006 0.000 2.265 212 K HA 0.558 5.174 4.320 0.494 0.000 0.267 212 K C -0.146 176.451 176.600 -0.004 0.000 0.994 212 K CA -0.004 56.286 56.287 0.005 0.000 0.860 212 K CB 1.143 33.659 32.500 0.026 0.000 1.099 212 K HN 0.224 nan 8.250 nan 0.000 0.448 213 A N 3.617 126.415 122.820 -0.037 0.000 2.565 213 A HA -0.065 4.552 4.320 0.494 0.000 0.237 213 A C 0.372 177.873 177.584 -0.140 0.000 1.053 213 A CA 0.479 52.456 52.037 -0.099 0.000 0.755 213 A CB -0.027 18.882 19.000 -0.152 0.000 0.980 213 A HN 1.048 nan 8.150 nan 0.000 0.506 214 H N 1.695 120.604 119.070 -0.268 0.000 3.583 214 H HA 0.439 5.292 4.556 0.495 0.000 0.251 214 H C -0.217 174.908 175.328 -0.339 0.000 1.060 214 H CA 0.623 56.502 56.048 -0.283 0.000 1.159 214 H CB 0.450 30.146 29.762 -0.111 0.000 1.496 214 H HN 0.730 nan 8.280 nan 0.000 0.540 215 M N 1.413 120.842 119.600 -0.284 0.000 2.523 215 M HA 0.299 5.076 4.480 0.494 0.000 0.287 215 M C -2.302 173.908 176.300 -0.150 0.000 1.160 215 M CA -0.559 54.587 55.300 -0.256 0.000 0.902 215 M CB 2.563 35.084 32.600 -0.133 0.000 1.752 215 M HN -0.146 nan 8.290 nan 0.000 0.504 216 V N 2.482 122.337 119.914 -0.098 0.000 2.531 216 V HA 0.632 5.049 4.120 0.494 0.000 0.301 216 V C -0.604 175.554 176.094 0.107 0.000 1.034 216 V CA -0.339 61.957 62.300 -0.008 0.000 0.865 216 V CB 2.251 34.075 31.823 0.003 0.000 0.995 216 V HN 0.909 nan 8.190 nan 0.000 0.424 217 T N 6.640 121.229 114.554 0.059 0.000 2.792 217 T HA 0.658 5.304 4.350 0.494 0.000 0.280 217 T C -0.534 174.175 174.700 0.015 0.000 0.990 217 T CA -0.338 61.803 62.100 0.069 0.000 0.960 217 T CB 1.009 69.882 68.868 0.010 0.000 0.939 217 T HN 0.343 nan 8.240 nan 0.000 0.439 218 L N 3.108 124.348 121.223 0.028 0.000 2.322 218 L HA 0.523 5.159 4.340 0.494 0.000 0.281 218 L C -0.325 176.338 176.870 -0.345 0.000 1.014 218 L CA -0.928 53.770 54.840 -0.236 0.000 0.815 218 L CB 1.419 43.244 42.059 -0.391 0.000 1.247 218 L HN 0.507 nan 8.230 nan 0.000 0.421 219 D N 2.842 123.009 120.400 -0.388 0.000 2.392 219 D HA 0.279 5.215 4.640 0.494 0.000 0.228 219 D C -0.985 175.051 176.300 -0.440 0.000 1.074 219 D CA -0.199 53.617 54.000 -0.306 0.000 0.838 219 D CB 1.352 42.050 40.800 -0.171 0.000 1.067 219 D HN 0.201 nan 8.370 nan 0.000 0.511 220 Y N 0.739 120.709 120.300 -0.550 0.000 2.327 220 Y HA 0.230 5.078 4.550 0.496 0.000 0.336 220 Y C 1.077 176.741 175.900 -0.392 0.000 1.035 220 Y CA -0.462 57.296 58.100 -0.570 0.000 1.165 220 Y CB 1.273 39.109 38.460 -1.040 0.000 1.181 220 Y HN -0.001 nan 8.280 nan 0.000 0.494 221 T N 4.355 118.880 114.554 -0.049 0.000 2.801 221 T HA 0.430 5.076 4.350 0.494 0.000 0.306 221 T C -0.301 174.437 174.700 0.063 0.000 1.020 221 T CA -0.560 61.544 62.100 0.006 0.000 0.948 221 T CB 0.159 69.025 68.868 -0.003 0.000 0.962 221 T HN 0.287 nan 8.240 nan 0.000 0.465 222 V N 3.293 123.273 119.914 0.111 0.000 2.481 222 V HA 0.594 5.010 4.120 0.494 0.000 0.286 222 V C 0.745 176.904 176.094 0.108 0.000 1.042 222 V CA -0.713 61.671 62.300 0.141 0.000 0.928 222 V CB 1.268 33.219 31.823 0.214 0.000 0.986 222 V HN 0.949 nan 8.190 nan 0.000 0.462 223 Q N 3.920 123.777 119.800 0.095 0.000 2.678 223 Q HA 0.490 5.126 4.340 0.494 0.000 0.222 223 Q C -0.056 175.988 176.000 0.074 0.000 1.281 223 Q CA -0.363 55.484 55.803 0.073 0.000 0.994 223 Q CB 0.250 29.026 28.738 0.062 0.000 1.452 223 Q HN 1.169 nan 8.270 nan 0.000 0.570 224 V N -1.049 118.911 119.914 0.077 0.000 2.617 224 V HA 0.570 4.986 4.120 0.494 0.000 0.304 224 V C -0.959 175.166 176.094 0.053 0.000 1.040 224 V CA -0.663 61.678 62.300 0.069 0.000 1.149 224 V CB 0.104 31.970 31.823 0.070 0.000 0.914 224 V HN 0.619 nan 8.190 nan 0.000 0.487 225 P HA 0.535 nan 4.420 nan 0.000 0.264 225 P C 0.679 177.998 177.300 0.033 0.000 1.236 225 P CA 0.859 63.981 63.100 0.036 0.000 0.811 225 P CB -0.475 31.243 31.700 0.030 0.000 0.840 226 G N 1.179 109.998 108.800 0.032 0.000 2.306 226 G HA2 0.497 4.753 3.960 0.494 0.000 0.262 226 G HA3 0.497 4.753 3.960 0.494 0.000 0.262 226 G C 0.416 175.335 174.900 0.031 0.000 1.263 226 G CA 0.211 45.328 45.100 0.029 0.000 1.088 226 G HN 1.697 nan 8.290 nan 0.000 0.489 236 S N 1.422 117.172 115.700 0.082 0.000 2.667 236 S HA 0.916 5.683 4.470 0.494 0.000 0.292 236 S C -0.547 174.129 174.600 0.126 0.000 1.126 236 S CA -0.454 57.805 58.200 0.098 0.000 0.881 236 S CB 2.850 66.118 63.200 0.112 0.000 1.132 236 S HN 1.127 nan 8.310 nan 0.000 0.492 237 K N -0.080 120.403 120.400 0.139 0.000 2.522 237 K HA 0.779 5.396 4.320 0.494 0.000 0.275 237 K C -1.620 175.125 176.600 0.241 0.000 1.006 237 K CA -0.933 55.439 56.287 0.142 0.000 0.890 237 K CB 1.396 33.910 32.500 0.023 0.000 1.475 237 K HN 0.591 nan 8.250 nan 0.000 0.441 238 F N -1.565 118.455 119.950 0.116 0.000 2.662 238 F HA 0.678 5.499 4.527 0.490 0.000 0.312 238 F C -1.259 174.636 175.800 0.158 0.000 1.113 238 F CA -1.144 56.919 58.000 0.105 0.000 0.951 238 F CB 1.608 40.680 39.000 0.120 0.000 1.344 238 F HN 0.778 nan 8.300 nan 0.000 0.462 239 R N 1.976 122.619 120.500 0.238 0.000 2.795 239 R HA 0.910 5.547 4.340 0.494 0.000 0.275 239 R C -2.404 174.023 176.300 0.212 0.000 0.981 239 R CA -0.864 55.320 56.100 0.139 0.000 0.917 239 R CB 2.313 32.630 30.300 0.029 0.000 1.202 239 R HN 0.971 nan 8.270 nan 0.000 0.469 240 L N 1.034 122.383 121.223 0.211 0.000 2.424 240 L HA 0.497 5.133 4.340 0.494 0.000 0.258 240 L C -0.821 176.051 176.870 0.004 0.000 0.995 240 L CA -0.840 54.050 54.840 0.083 0.000 0.821 240 L CB 2.988 45.165 42.059 0.196 0.000 1.383 240 L HN 0.780 nan 8.230 nan 0.000 0.410 241 S N -0.007 115.564 115.700 -0.215 0.000 2.600 241 S HA 0.844 5.610 4.470 0.494 0.000 0.300 241 S C -1.700 172.703 174.600 -0.328 0.000 1.087 241 S CA -0.506 57.630 58.200 -0.107 0.000 0.965 241 S CB 1.794 64.962 63.200 -0.053 0.000 1.089 241 S HN 0.335 nan 8.310 nan 0.000 0.496 242 Y N -0.140 120.198 120.300 0.063 0.000 2.571 242 Y HA 0.411 5.254 4.550 0.489 0.000 0.341 242 Y C -0.965 174.868 175.900 -0.111 0.000 1.076 242 Y CA -1.123 57.028 58.100 0.085 0.000 1.029 242 Y CB 0.795 39.361 38.460 0.176 0.000 1.308 242 Y HN 0.693 nan 8.280 nan 0.000 0.461 243 Y N 5.565 125.836 120.300 -0.047 0.000 2.336 243 Y HA 0.396 5.241 4.550 0.492 0.000 0.335 243 Y C -2.310 173.234 175.900 -0.593 0.000 1.046 243 Y CA -2.717 55.209 58.100 -0.290 0.000 1.198 243 Y CB 1.354 39.654 38.460 -0.268 0.000 1.182 243 Y HN 0.249 nan 8.280 nan 0.000 0.502 244 P HA 0.053 nan 4.420 nan 0.000 0.247 244 P C -0.957 176.049 177.300 -0.489 0.000 1.756 244 P CA 0.177 62.553 63.100 -1.206 0.000 1.117 244 P CB -0.147 31.096 31.700 -0.762 0.000 1.869 245 H N 1.477 120.509 119.070 -0.063 0.000 2.886 245 H HA 0.082 4.934 4.556 0.494 0.000 0.329 245 H C 0.420 175.783 175.328 0.058 0.000 1.044 245 H CA 0.263 56.382 56.048 0.118 0.000 1.456 245 H CB 0.642 30.366 29.762 -0.064 0.000 1.464 245 H HN 0.373 nan 8.280 nan 0.000 0.573 246 C N 4.538 123.957 119.300 0.198 0.000 2.365 246 C HA -0.011 4.745 4.460 0.494 0.000 0.351 246 C C 2.201 177.258 174.990 0.112 0.000 1.240 246 C CA -0.726 58.388 59.018 0.159 0.000 2.062 246 C CB 0.527 28.351 27.740 0.140 0.000 2.387 246 C HN 0.821 nan 8.230 nan 0.000 0.537 247 L N 4.388 125.664 121.223 0.089 0.000 2.010 247 L HA -0.215 4.422 4.340 0.494 0.000 0.219 247 L C 2.424 179.356 176.870 0.103 0.000 1.077 247 L CA 2.903 57.755 54.840 0.021 0.000 0.773 247 L CB -0.936 40.870 42.059 -0.422 0.000 0.892 247 L HN 0.835 nan 8.230 nan 0.000 0.436 248 A N -1.737 121.126 122.820 0.071 0.000 1.865 248 A HA -0.264 4.352 4.320 0.494 0.000 0.217 248 A C 2.532 180.164 177.584 0.080 0.000 1.191 248 A CA 2.316 54.399 52.037 0.077 0.000 0.623 248 A CB -1.344 17.696 19.000 0.067 0.000 0.826 248 A HN 0.588 nan 8.150 nan 0.000 0.444 249 S N -1.804 113.959 115.700 0.105 0.000 2.370 249 S HA -0.170 4.596 4.470 0.494 0.000 0.226 249 S C 1.779 176.430 174.600 0.086 0.000 1.033 249 S CA 1.715 59.980 58.200 0.109 0.000 1.011 249 S CB -0.503 62.802 63.200 0.174 0.000 0.852 249 S HN 0.509 nan 8.310 nan 0.000 0.457 250 F N 1.943 121.860 119.950 -0.056 0.000 2.163 250 F HA 0.017 4.842 4.527 0.496 0.000 0.297 250 F C 2.524 178.163 175.800 -0.268 0.000 1.094 250 F CA 1.787 59.665 58.000 -0.203 0.000 1.290 250 F CB -0.861 37.938 39.000 -0.335 0.000 1.017 250 F HN 0.178 nan 8.300 nan 0.000 0.483 251 T N -0.325 114.220 114.554 -0.016 0.000 2.720 251 T HA -0.269 4.377 4.350 0.494 0.000 0.268 251 T C 1.892 176.417 174.700 -0.293 0.000 1.037 251 T CA 1.778 63.790 62.100 -0.146 0.000 1.144 251 T CB -0.385 68.513 68.868 0.049 0.000 0.864 251 T HN 0.400 nan 8.240 nan 0.000 0.444 252 E N 0.116 120.214 120.200 -0.169 0.000 2.051 252 E HA -0.137 4.509 4.350 0.494 0.000 0.192 252 E C 2.074 178.542 176.600 -0.220 0.000 0.991 252 E CA 0.908 57.217 56.400 -0.151 0.000 0.799 252 E CB -0.086 29.572 29.700 -0.071 0.000 0.748 252 E HN 0.230 nan 8.360 nan 0.000 0.449 253 L N 0.234 121.274 121.223 -0.305 0.000 2.056 253 L HA -0.124 4.512 4.340 0.494 0.000 0.207 253 L C 2.413 178.975 176.870 -0.512 0.000 1.078 253 L CA 1.037 55.645 54.840 -0.385 0.000 0.749 253 L CB -0.740 41.054 42.059 -0.442 0.000 0.901 253 L HN 0.105 nan 8.230 nan 0.000 0.433 254 V N -1.068 118.428 119.914 -0.697 0.000 2.548 254 V HA -0.268 4.149 4.120 0.494 0.000 0.249 254 V C 2.367 178.306 176.094 -0.259 0.000 1.055 254 V CA 1.460 63.406 62.300 -0.589 0.000 1.065 254 V CB -0.042 31.426 31.823 -0.591 0.000 0.681 254 V HN 0.577 nan 8.190 nan 0.000 0.462 255 Q N -0.394 119.279 119.800 -0.212 0.000 2.016 255 Q HA -0.260 4.376 4.340 0.494 0.000 0.200 255 Q C 2.260 178.250 176.000 -0.016 0.000 0.978 255 Q CA 1.885 57.670 55.803 -0.030 0.000 0.833 255 Q CB -0.329 28.347 28.738 -0.104 0.000 0.895 255 Q HN 0.734 nan 8.270 nan 0.000 0.427 256 E N 0.591 120.727 120.200 -0.107 0.000 2.219 256 E HA -0.223 4.423 4.350 0.494 0.000 0.198 256 E C 1.693 178.220 176.600 -0.121 0.000 0.998 256 E CA 0.942 57.287 56.400 -0.093 0.000 0.818 256 E CB -0.010 29.623 29.700 -0.111 0.000 0.741 256 E HN 0.341 nan 8.360 nan 0.000 0.477 257 A N -0.246 122.436 122.820 -0.229 0.000 2.066 257 A HA -0.079 4.538 4.320 0.494 0.000 0.218 257 A C 1.434 178.799 177.584 -0.366 0.000 1.157 257 A CA 0.682 52.509 52.037 -0.350 0.000 0.670 257 A CB -0.341 18.328 19.000 -0.552 0.000 0.804 257 A HN 0.296 nan 8.150 nan 0.000 0.453 258 F N -1.070 118.833 119.950 -0.079 0.000 2.727 258 F HA 0.356 5.177 4.527 0.491 0.000 0.302 258 F C 1.789 177.571 175.800 -0.030 0.000 1.097 258 F CA 0.361 58.336 58.000 -0.043 0.000 1.330 258 F CB 0.206 39.188 39.000 -0.031 0.000 1.084 258 F HN 0.330 nan 8.300 nan 0.000 0.578 259 G N -0.056 108.804 108.800 0.100 0.000 2.132 259 G HA2 -0.056 4.200 3.960 0.494 0.000 0.234 259 G HA3 -0.056 4.200 3.960 0.494 0.000 0.234 259 G C 1.255 176.192 174.900 0.062 0.000 0.989 259 G CA 0.096 45.231 45.100 0.059 0.000 0.676 259 G HN 1.097 nan 8.290 nan 0.000 0.522 260 G N -1.000 107.849 108.800 0.082 0.000 2.184 260 G HA2 -0.304 3.952 3.960 0.494 0.000 0.264 260 G HA3 -0.304 3.952 3.960 0.494 0.000 0.264 260 G C 0.469 175.402 174.900 0.056 0.000 0.975 260 G CA 0.975 46.109 45.100 0.057 0.000 0.642 260 G HN 1.201 nan 8.290 nan 0.000 0.536 261 R N 0.555 121.100 120.500 0.076 0.000 3.171 261 R HA 0.544 5.180 4.340 0.494 0.000 0.241 261 R C 0.422 176.712 176.300 -0.018 0.000 1.421 261 R CA 0.346 56.470 56.100 0.040 0.000 1.444 261 R CB -0.412 29.920 30.300 0.054 0.000 1.247 261 R HN 0.897 nan 8.270 nan 0.000 0.636 262 C N -2.028 117.246 119.300 -0.044 0.000 3.176 262 C HA 0.257 5.013 4.460 0.494 0.000 0.343 262 C C -1.445 173.515 174.990 -0.050 0.000 1.332 262 C CA -1.347 57.588 59.018 -0.138 0.000 1.200 262 C CB 1.501 29.012 27.740 -0.381 0.000 1.440 262 C HN 0.565 nan 8.230 nan 0.000 0.458 263 Q N 0.671 120.439 119.800 -0.053 0.000 2.271 263 Q HA 0.581 5.217 4.340 0.494 0.000 0.258 263 Q C -1.080 174.960 176.000 0.065 0.000 0.936 263 Q CA 0.003 55.818 55.803 0.020 0.000 0.909 263 Q CB 1.623 30.369 28.738 0.014 0.000 1.253 263 Q HN 0.826 nan 8.270 nan 0.000 0.440 264 H N 0.602 119.688 119.070 0.026 0.000 2.658 264 H HA 0.481 5.334 4.556 0.494 0.000 0.337 264 H C -1.421 173.966 175.328 0.099 0.000 1.009 264 H CA -0.410 55.681 56.048 0.072 0.000 1.231 264 H CB 1.189 31.009 29.762 0.097 0.000 1.508 264 H HN 0.604 nan 8.280 nan 0.000 0.517 265 S N 4.028 119.418 115.700 -0.517 0.000 2.548 265 S HA 0.556 5.323 4.470 0.494 0.000 0.286 265 S C -1.266 173.095 174.600 -0.398 0.000 1.098 265 S CA -0.800 57.188 58.200 -0.353 0.000 0.930 265 S CB 1.621 64.772 63.200 -0.083 0.000 1.070 265 S HN 0.632 nan 8.310 nan 0.000 0.480 266 V N 4.052 123.832 119.914 -0.223 0.000 2.495 266 V HA 0.652 5.068 4.120 0.494 0.000 0.298 266 V C -1.022 175.067 176.094 -0.010 0.000 1.031 266 V CA -0.966 61.221 62.300 -0.188 0.000 0.871 266 V CB 1.099 32.775 31.823 -0.245 0.000 0.988 266 V HN 0.974 nan 8.190 nan 0.000 0.432 267 L N 5.605 126.810 121.223 -0.031 0.000 2.352 267 L HA 0.772 5.408 4.340 0.494 0.000 0.269 267 L C 0.765 177.618 176.870 -0.029 0.000 1.034 267 L CA -0.365 54.476 54.840 0.002 0.000 0.806 267 L CB 1.719 43.735 42.059 -0.072 0.000 1.244 267 L HN 0.775 nan 8.230 nan 0.000 0.447 268 G N -0.151 108.641 108.800 -0.013 0.000 3.302 268 G HA2 0.427 4.684 3.960 0.494 0.000 0.338 268 G HA3 0.427 4.684 3.960 0.494 0.000 0.338 268 G C -0.739 174.036 174.900 -0.209 0.000 1.405 268 G CA -0.183 44.847 45.100 -0.116 0.000 1.090 268 G HN 0.700 nan 8.290 nan 0.000 0.482 269 D N 1.631 121.732 120.400 -0.499 0.000 2.737 269 D HA -0.197 4.739 4.640 0.494 0.000 0.243 269 D C 0.685 176.468 176.300 -0.863 0.000 1.109 269 D CA 1.057 54.560 54.000 -0.827 0.000 0.702 269 D CB -1.468 39.093 40.800 -0.398 0.000 1.068 269 D HN 0.625 nan 8.370 nan 0.000 0.432 270 F N -3.156 116.460 119.950 -0.557 0.000 2.619 270 F HA -0.322 4.493 4.527 0.480 0.000 0.425 270 F C 1.024 176.652 175.800 -0.287 0.000 0.575 270 F CA 1.111 58.691 58.000 -0.701 0.000 1.289 270 F CB -1.746 36.904 39.000 -0.583 0.000 1.859 270 F HN 0.185 nan 8.300 nan 0.000 0.280 271 K N 1.936 122.302 120.400 -0.056 0.000 2.203 271 K HA 0.492 5.108 4.320 0.494 0.000 0.251 271 K C -2.473 174.158 176.600 0.052 0.000 0.944 271 K CA -1.990 54.305 56.287 0.014 0.000 0.829 271 K CB 1.624 34.105 32.500 -0.032 0.000 1.125 271 K HN -0.248 nan 8.250 nan 0.000 0.430 272 P HA -0.124 nan 4.420 nan 0.000 0.266 272 P C -1.313 176.070 177.300 0.137 0.000 1.195 272 P CA 0.201 63.360 63.100 0.098 0.000 0.768 272 P CB 0.317 32.059 31.700 0.071 0.000 0.838 273 Y N 4.350 124.675 120.300 0.043 0.000 2.342 273 Y HA 0.295 5.142 4.550 0.495 0.000 0.338 273 Y C 0.099 176.038 175.900 0.065 0.000 0.965 273 Y CA -0.884 57.262 58.100 0.077 0.000 1.159 273 Y CB 0.843 39.386 38.460 0.139 0.000 1.157 273 Y HN 0.184 nan 8.280 nan 0.000 0.486 274 R N 7.008 127.230 120.500 -0.464 0.000 2.255 274 R HA 0.376 5.012 4.340 0.494 0.000 0.326 274 R C -2.890 173.037 176.300 -0.623 0.000 0.986 274 R CA -2.837 53.046 56.100 -0.362 0.000 0.847 274 R CB 0.288 30.472 30.300 -0.192 0.000 1.111 274 R HN 0.561 nan 8.270 nan 0.000 0.452 275 P HA -0.006 nan 4.420 nan 0.000 0.264 275 P C 0.817 178.013 177.300 -0.173 0.000 1.183 275 P CA 1.204 64.168 63.100 -0.226 0.000 0.763 275 P CB 0.483 32.177 31.700 -0.011 0.000 0.807 276 G N 1.359 110.103 108.800 -0.094 0.000 2.176 276 G HA2 -0.250 4.006 3.960 0.494 0.000 0.253 276 G HA3 -0.250 4.006 3.960 0.494 0.000 0.253 276 G C 0.236 175.100 174.900 -0.061 0.000 0.979 276 G CA 0.287 45.364 45.100 -0.039 0.000 0.641 276 G HN 0.759 nan 8.290 nan 0.000 0.530 277 Q N -0.227 119.484 119.800 -0.147 0.000 2.479 277 Q HA 0.633 5.269 4.340 0.494 0.000 0.267 277 Q C 1.660 177.662 176.000 0.004 0.000 1.071 277 Q CA 0.569 56.321 55.803 -0.084 0.000 0.935 277 Q CB 0.791 29.451 28.738 -0.130 0.000 1.295 277 Q HN 0.888 nan 8.270 nan 0.000 0.476 278 A N 2.180 125.017 122.820 0.028 0.000 1.873 278 A HA -0.151 4.465 4.320 0.494 0.000 0.215 278 A C 0.605 178.226 177.584 0.063 0.000 1.186 278 A CA 0.795 52.857 52.037 0.042 0.000 0.616 278 A CB -0.650 18.375 19.000 0.041 0.000 0.823 278 A HN 0.798 nan 8.150 nan 0.000 0.442 279 Y N 1.352 121.633 120.300 -0.031 0.000 2.605 279 Y HA 0.351 5.195 4.550 0.489 0.000 0.336 279 Y C -0.240 175.636 175.900 -0.040 0.000 1.111 279 Y CA -0.632 57.438 58.100 -0.050 0.000 1.422 279 Y CB 0.334 38.763 38.460 -0.052 0.000 1.193 279 Y HN 0.016 nan 8.280 nan 0.000 0.526 280 V N 9.951 129.495 119.914 -0.616 0.000 2.389 280 V HA 0.236 4.652 4.120 0.494 0.000 0.264 280 V C -1.974 173.501 176.094 -1.031 0.000 1.049 280 V CA -1.831 60.102 62.300 -0.610 0.000 0.932 280 V CB 0.187 31.663 31.823 -0.578 0.000 1.011 280 V HN 0.719 nan 8.190 nan 0.000 0.475 281 P HA 0.235 nan 4.420 nan 0.000 0.272 281 P C 0.443 177.259 177.300 -0.806 0.000 1.223 281 P CA -0.330 62.280 63.100 -0.817 0.000 0.784 281 P CB 0.833 32.065 31.700 -0.780 0.000 0.923 282 C N 0.097 119.035 119.300 -0.604 0.000 2.507 282 C HA 0.109 4.865 4.460 0.494 0.000 0.280 282 C C 0.604 175.123 174.990 -0.785 0.000 1.345 282 C CA 0.746 59.412 59.018 -0.587 0.000 1.736 282 C CB -1.040 26.496 27.740 -0.339 0.000 2.060 282 C HN 0.495 nan 8.230 nan 0.000 0.498 283 Y N -1.693 118.236 120.300 -0.617 0.000 2.536 283 Y HA 0.587 5.453 4.550 0.527 0.000 0.347 283 Y C -0.525 174.921 175.900 -0.756 0.000 1.000 283 Y CA -1.100 56.663 58.100 -0.561 0.000 1.051 283 Y CB 0.753 39.035 38.460 -0.297 0.000 1.259 283 Y HN -0.076 nan 8.280 nan 0.000 0.468 284 F N 2.770 122.487 119.950 -0.390 0.000 2.449 284 F HA 0.548 5.372 4.527 0.495 0.000 0.342 284 F C -0.798 174.741 175.800 -0.436 0.000 1.127 284 F CA -1.024 56.657 58.000 -0.531 0.000 0.975 284 F CB 0.994 39.568 39.000 -0.710 0.000 1.146 284 F HN 0.169 nan 8.300 nan 0.000 0.444 285 I N 3.896 124.377 120.570 -0.148 0.000 2.339 285 I HA 0.279 4.745 4.170 0.494 0.000 0.290 285 I C -0.596 175.502 176.117 -0.032 0.000 0.994 285 I CA -0.491 60.798 61.300 -0.018 0.000 1.191 285 I CB 0.905 38.884 38.000 -0.034 0.000 1.343 285 I HN 0.422 nan 8.210 nan 0.000 0.458 286 H N 4.776 123.962 119.070 0.194 0.000 2.552 286 H HA 0.549 5.400 4.556 0.491 0.000 0.311 286 H C -0.453 174.993 175.328 0.197 0.000 1.071 286 H CA -0.531 55.649 56.048 0.220 0.000 1.307 286 H CB 1.605 31.630 29.762 0.438 0.000 1.416 286 H HN 0.332 nan 8.280 nan 0.000 0.464 287 V N 6.030 126.049 119.914 0.175 0.000 2.384 287 V HA 0.460 4.876 4.120 0.494 0.000 0.287 287 V C -1.411 174.735 176.094 0.086 0.000 1.020 287 V CA -0.668 61.723 62.300 0.151 0.000 0.850 287 V CB 0.523 32.432 31.823 0.144 0.000 0.987 287 V HN 0.533 nan 8.190 nan 0.000 0.436 288 L N 6.641 127.921 121.223 0.096 0.000 2.376 288 L HA 0.581 5.217 4.340 0.494 0.000 0.275 288 L C -0.188 176.601 176.870 -0.134 0.000 0.987 288 L CA -0.205 54.642 54.840 0.012 0.000 0.828 288 L CB 1.838 43.943 42.059 0.077 0.000 1.249 288 L HN 0.605 nan 8.230 nan 0.000 0.409 289 K N 3.128 123.443 120.400 -0.141 0.000 2.248 289 K HA 0.300 4.917 4.320 0.494 0.000 0.281 289 K C -0.315 176.135 176.600 -0.250 0.000 1.054 289 K CA -0.659 55.544 56.287 -0.139 0.000 0.903 289 K CB 0.810 33.293 32.500 -0.027 0.000 1.077 289 K HN 0.462 nan 8.250 nan 0.000 0.474 290 K N 3.458 123.693 120.400 -0.274 0.000 2.349 290 K HA 0.020 4.636 4.320 0.494 0.000 0.289 290 K C 0.524 177.045 176.600 -0.131 0.000 1.064 290 K CA -0.047 56.054 56.287 -0.311 0.000 0.947 290 K CB 0.718 33.101 32.500 -0.195 0.000 1.007 290 K HN 0.668 nan 8.250 nan 0.000 0.478 291 T N 2.283 116.768 114.554 -0.116 0.000 2.570 291 T HA -0.117 4.529 4.350 0.494 0.000 0.266 291 T C 0.832 175.523 174.700 -0.015 0.000 1.071 291 T CA 1.560 63.633 62.100 -0.045 0.000 1.172 291 T CB -0.164 68.688 68.868 -0.027 0.000 0.864 291 T HN 0.908 nan 8.240 nan 0.000 0.421 292 G N 0.000 108.800 108.800 -0.001 0.000 5.446 292 G HA2 0.000 4.256 3.960 0.494 0.000 0.244 292 G HA3 0.000 4.256 3.960 0.494 0.000 0.244 292 G CA 0.000 45.111 45.100 0.019 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925