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 1ia0_1_K DATA FIRST_RESID 3 DATA SEQUENCE GASVKVAVRV RPFNSREMSR DSKCIIQMSG STTTIVNPKQ PKETPKSFSF DATA SEQUENCE DYSYWSHTSP EDINYASQKQ VYRDIGEEML QHAFEGYNVC IFAYGQTGAG DATA SEQUENCE KSYTMMGKQE KDQQGIIPQL CEDLFSRIND TTNDNMSYSV EVSYMEIYCE DATA SEQUENCE RVRDLLNPKN KGNLRVREHP LLGPYVEDLS KLAVTSYNDI QDLMDSGNKA DATA SEQUENCE RTVAATNMNE TSSRSHAVFN IIFTQKRHDA ETNITTEKVS KISLVDLAGS DATA SEQUENCE EXXXXXXXXX XXXXXXANIN KSLTTLGKVI SALAEMDXXX XXXXXXXXXX DATA SEQUENCE FIPYRDSVLT WLLRENLGGN SRTAMVAALS PADINYDETL STLRYADRAK DATA SEQUENCE QIRNTV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.882 174.900 -0.031 0.000 0.946 3 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 4 A N 0.630 123.419 122.820 -0.051 0.000 2.289 4 A HA 0.746 5.066 4.320 0.000 0.000 0.298 4 A C 0.747 178.316 177.584 -0.025 0.000 1.208 4 A CA -0.159 51.842 52.037 -0.060 0.000 0.845 4 A CB 0.364 19.290 19.000 -0.123 0.000 1.125 4 A HN 1.342 nan 8.150 nan 0.000 0.517 5 S N 1.041 116.735 115.700 -0.009 0.000 2.562 5 S HA 0.248 4.718 4.470 0.000 0.000 0.281 5 S C 0.358 174.973 174.600 0.025 0.000 1.333 5 S CA -0.559 57.648 58.200 0.011 0.000 1.052 5 S CB 0.906 64.112 63.200 0.010 0.000 0.884 5 S HN 0.556 nan 8.310 nan 0.000 0.506 6 V N 3.923 123.865 119.914 0.046 0.000 2.479 6 V HA 0.069 4.189 4.120 0.000 0.000 0.281 6 V C 0.674 176.802 176.094 0.056 0.000 1.031 6 V CA 0.080 62.420 62.300 0.065 0.000 1.038 6 V CB 0.021 31.904 31.823 0.100 0.000 0.981 6 V HN 0.697 nan 8.190 nan 0.000 0.478 7 K N 3.779 124.212 120.400 0.055 0.000 2.270 7 K HA 0.544 4.864 4.320 0.000 0.000 0.276 7 K C -0.789 175.840 176.600 0.048 0.000 1.023 7 K CA -0.326 55.998 56.287 0.061 0.000 0.955 7 K CB 1.410 33.967 32.500 0.094 0.000 0.975 7 K HN 0.465 nan 8.250 nan 0.000 0.471 8 V N 1.751 121.706 119.914 0.069 0.000 2.588 8 V HA 0.612 4.732 4.120 0.000 0.000 0.304 8 V C -0.718 175.401 176.094 0.042 0.000 1.042 8 V CA -0.914 61.410 62.300 0.040 0.000 0.877 8 V CB 1.650 33.537 31.823 0.106 0.000 0.996 8 V HN 0.916 nan 8.190 nan 0.000 0.425 9 A N 3.894 126.689 122.820 -0.043 0.000 2.401 9 A HA 0.988 5.308 4.320 0.000 0.000 0.310 9 A C -0.733 176.709 177.584 -0.236 0.000 1.075 9 A CA -0.623 51.374 52.037 -0.067 0.000 0.746 9 A CB 2.133 21.205 19.000 0.118 0.000 1.277 9 A HN 1.540 nan 8.150 nan 0.000 0.425 10 V N -0.678 119.043 119.914 -0.321 0.000 2.864 10 V HA 0.936 5.056 4.120 0.000 0.000 0.314 10 V C -0.454 175.612 176.094 -0.047 0.000 1.073 10 V CA -0.918 61.205 62.300 -0.296 0.000 0.956 10 V CB 1.760 33.244 31.823 -0.565 0.000 1.023 10 V HN 1.102 nan 8.190 nan 0.000 0.435 11 R N 2.051 122.562 120.500 0.018 0.000 2.533 11 R HA 0.736 5.076 4.340 0.000 0.000 0.288 11 R C -2.202 174.116 176.300 0.031 0.000 1.039 11 R CA -0.499 55.661 56.100 0.099 0.000 0.909 11 R CB 2.392 32.775 30.300 0.138 0.000 1.195 11 R HN 0.887 nan 8.270 nan 0.000 0.438 12 V N 5.574 125.501 119.914 0.021 0.000 2.427 12 V HA 0.550 4.670 4.120 0.000 0.000 0.286 12 V C -0.227 175.788 176.094 -0.131 0.000 1.034 12 V CA -0.569 61.705 62.300 -0.044 0.000 0.893 12 V CB 1.331 33.136 31.823 -0.030 0.000 0.982 12 V HN 0.885 nan 8.190 nan 0.000 0.452 13 R N 6.107 126.540 120.500 -0.111 0.000 2.608 13 R HA 0.735 5.075 4.340 0.000 0.000 0.255 13 R C -2.693 173.531 176.300 -0.127 0.000 1.086 13 R CA -1.949 54.066 56.100 -0.141 0.000 1.125 13 R CB 0.295 30.519 30.300 -0.128 0.000 1.193 13 R HN 0.408 nan 8.270 nan 0.000 0.553 14 P HA 0.092 nan 4.420 nan 0.000 0.274 14 P C -0.805 176.397 177.300 -0.164 0.000 1.256 14 P CA -0.385 62.493 63.100 -0.369 0.000 0.795 14 P CB 0.263 31.775 31.700 -0.313 0.000 1.038 15 F N 0.758 120.670 119.950 -0.064 0.000 2.589 15 F HA 0.087 4.614 4.527 0.000 0.000 0.352 15 F C 1.534 177.313 175.800 -0.036 0.000 1.168 15 F CA 0.744 58.752 58.000 0.013 0.000 1.353 15 F CB -0.321 38.696 39.000 0.028 0.000 1.116 15 F HN 0.347 nan 8.300 nan 0.000 0.608 16 N N -0.889 117.931 118.700 0.200 0.000 2.671 16 N HA 0.228 4.968 4.740 0.000 0.000 0.303 16 N C 0.643 176.188 175.510 0.059 0.000 1.277 16 N CA -0.316 52.781 53.050 0.080 0.000 0.933 16 N CB 0.343 38.857 38.487 0.045 0.000 1.190 16 N HN 0.413 nan 8.380 nan 0.000 0.600 17 S N -0.708 115.006 115.700 0.023 0.000 2.365 17 S HA -0.205 4.265 4.470 0.000 0.000 0.225 17 S C 1.736 176.336 174.600 0.000 0.000 1.039 17 S CA 1.292 59.496 58.200 0.006 0.000 1.033 17 S CB -0.354 62.846 63.200 -0.000 0.000 0.887 17 S HN 0.567 nan 8.310 nan 0.000 0.447 18 R N 0.457 120.962 120.500 0.009 0.000 2.082 18 R HA -0.135 4.205 4.340 0.000 0.000 0.234 18 R C 2.304 178.599 176.300 -0.007 0.000 1.136 18 R CA 2.158 58.260 56.100 0.004 0.000 0.935 18 R CB -0.465 29.845 30.300 0.016 0.000 0.842 18 R HN 0.564 nan 8.270 nan 0.000 0.430 19 E N -0.267 119.940 120.200 0.011 0.000 2.085 19 E HA -0.229 4.121 4.350 0.000 0.000 0.194 19 E C 2.088 178.597 176.600 -0.153 0.000 0.994 19 E CA 1.550 57.932 56.400 -0.030 0.000 0.801 19 E CB -0.065 29.689 29.700 0.091 0.000 0.743 19 E HN 0.294 nan 8.360 nan 0.000 0.453 20 M N 0.565 120.088 119.600 -0.128 0.000 2.159 20 M HA -0.115 4.365 4.480 0.000 0.000 0.263 20 M C 2.529 178.762 176.300 -0.111 0.000 1.063 20 M CA 1.522 56.725 55.300 -0.163 0.000 1.110 20 M CB -1.149 31.402 32.600 -0.081 0.000 1.374 20 M HN 0.116 nan 8.290 nan 0.000 0.411 21 S N -0.132 115.528 115.700 -0.067 0.000 2.474 21 S HA -0.064 4.406 4.470 0.000 0.000 0.235 21 S C 1.724 176.293 174.600 -0.051 0.000 0.997 21 S CA 0.682 58.853 58.200 -0.048 0.000 0.949 21 S CB -0.312 62.871 63.200 -0.029 0.000 0.766 21 S HN 0.492 nan 8.310 nan 0.000 0.517 22 R N 0.763 121.224 120.500 -0.065 0.000 2.468 22 R HA 0.163 4.503 4.340 0.000 0.000 0.280 22 R C -0.709 175.543 176.300 -0.079 0.000 0.963 22 R CA 0.248 56.314 56.100 -0.056 0.000 1.083 22 R CB 0.039 30.317 30.300 -0.036 0.000 1.200 22 R HN 0.289 nan 8.270 nan 0.000 0.541 23 D N 1.224 121.553 120.400 -0.120 0.000 2.699 23 D HA -0.120 4.520 4.640 0.000 0.000 0.239 23 D C -0.814 175.384 176.300 -0.169 0.000 1.136 23 D CA 0.951 54.867 54.000 -0.141 0.000 0.668 23 D CB -1.200 39.553 40.800 -0.079 0.000 1.060 23 D HN 0.060 nan 8.370 nan 0.000 0.429 24 S N 0.270 115.812 115.700 -0.264 0.000 2.549 24 S HA 0.181 4.651 4.470 0.000 0.000 0.279 24 S C 0.887 175.331 174.600 -0.260 0.000 1.321 24 S CA -0.204 57.864 58.200 -0.221 0.000 1.054 24 S CB 1.747 64.835 63.200 -0.187 0.000 0.899 24 S HN 0.096 nan 8.310 nan 0.000 0.497 25 K N 0.699 121.110 120.400 0.019 0.000 2.139 25 K HA 0.369 4.689 4.320 0.000 0.000 0.243 25 K C -0.374 176.460 176.600 0.391 0.000 0.983 25 K CA -0.665 55.733 56.287 0.184 0.000 0.890 25 K CB 1.238 33.813 32.500 0.125 0.000 1.090 25 K HN 0.622 nan 8.250 nan 0.000 0.445 26 C N 3.083 122.657 119.300 0.457 0.000 2.499 26 C HA 0.347 4.807 4.460 0.000 0.000 0.386 26 C C 1.364 176.450 174.990 0.161 0.000 1.293 26 C CA -0.507 58.663 59.018 0.253 0.000 1.884 26 C CB -1.526 26.242 27.740 0.045 0.000 2.509 26 C HN 0.851 nan 8.230 nan 0.000 0.566 27 I N 4.472 125.126 120.570 0.140 0.000 3.974 27 I HA 0.470 4.640 4.170 0.000 0.000 0.334 27 I C -0.423 175.779 176.117 0.141 0.000 1.437 27 I CA 0.087 61.475 61.300 0.147 0.000 1.113 27 I CB -0.284 37.830 38.000 0.191 0.000 1.063 27 I HN 0.302 nan 8.210 nan 0.000 0.400 28 I N 1.933 122.570 120.570 0.113 0.000 2.474 28 I HA 0.506 4.676 4.170 0.000 0.000 0.294 28 I C -0.526 175.690 176.117 0.165 0.000 1.005 28 I CA -0.171 61.215 61.300 0.144 0.000 1.113 28 I CB 1.804 39.885 38.000 0.136 0.000 1.289 28 I HN 0.320 nan 8.210 nan 0.000 0.436 29 Q N 5.436 125.293 119.800 0.095 0.000 2.397 29 Q HA 0.732 5.072 4.340 0.000 0.000 0.275 29 Q C -1.173 174.784 176.000 -0.072 0.000 1.090 29 Q CA -0.569 55.190 55.803 -0.073 0.000 0.809 29 Q CB 3.660 32.354 28.738 -0.073 0.000 1.362 29 Q HN 0.508 nan 8.270 nan 0.000 0.431 30 M N 0.933 120.377 119.600 -0.261 0.000 2.501 30 M HA 0.638 5.118 4.480 0.000 0.000 0.293 30 M C -1.225 174.963 176.300 -0.186 0.000 1.192 30 M CA -0.752 54.470 55.300 -0.130 0.000 0.886 30 M CB 2.702 35.303 32.600 0.002 0.000 1.710 30 M HN 0.528 nan 8.290 nan 0.000 0.457 31 S N 0.970 116.620 115.700 -0.083 0.000 2.605 31 S HA 0.665 5.135 4.470 0.000 0.000 0.279 31 S C -0.131 174.449 174.600 -0.033 0.000 1.166 31 S CA 0.451 58.605 58.200 -0.077 0.000 0.975 31 S CB 0.992 64.145 63.200 -0.079 0.000 1.111 31 S HN 1.256 nan 8.310 nan 0.000 0.465 32 G N 4.042 112.830 108.800 -0.021 0.000 2.591 32 G HA2 -0.307 3.653 3.960 0.000 0.000 0.298 32 G HA3 -0.307 3.653 3.960 0.000 0.000 0.298 32 G C 0.891 175.792 174.900 0.000 0.000 1.195 32 G CA 0.982 46.077 45.100 -0.009 0.000 0.989 32 G HN 2.033 nan 8.290 nan 0.000 0.551 33 S N -0.726 114.966 115.700 -0.014 0.000 2.557 33 S HA 0.473 4.943 4.470 0.000 0.000 0.223 33 S C 0.689 175.317 174.600 0.046 0.000 0.969 33 S CA 1.132 59.328 58.200 -0.006 0.000 0.927 33 S CB 0.409 63.571 63.200 -0.063 0.000 0.806 33 S HN 0.921 nan 8.310 nan 0.000 0.489 34 T N 2.832 117.405 114.554 0.031 0.000 2.837 34 T HA 0.508 4.858 4.350 0.000 0.000 0.285 34 T C -0.485 174.282 174.700 0.113 0.000 0.984 34 T CA -0.119 62.011 62.100 0.050 0.000 1.049 34 T CB 1.511 70.375 68.868 -0.006 0.000 0.947 34 T HN 0.169 nan 8.240 nan 0.000 0.472 35 T N 3.130 117.809 114.554 0.209 0.000 2.807 35 T HA 0.547 4.897 4.350 0.000 0.000 0.279 35 T C -0.212 174.639 174.700 0.252 0.000 0.993 35 T CA -0.553 61.694 62.100 0.244 0.000 0.970 35 T CB 1.356 70.435 68.868 0.351 0.000 0.950 35 T HN 0.518 nan 8.240 nan 0.000 0.441 36 T N 3.491 118.152 114.554 0.178 0.000 2.829 36 T HA 0.660 5.010 4.350 0.000 0.000 0.280 36 T C -0.696 174.119 174.700 0.191 0.000 0.999 36 T CA -0.535 61.665 62.100 0.167 0.000 0.983 36 T CB 1.150 70.064 68.868 0.077 0.000 0.968 36 T HN 0.537 nan 8.240 nan 0.000 0.446 37 I N 2.976 123.689 120.570 0.238 0.000 2.465 37 I HA 0.621 4.791 4.170 0.000 0.000 0.291 37 I C -1.011 175.264 176.117 0.264 0.000 1.014 37 I CA -0.865 60.586 61.300 0.252 0.000 1.093 37 I CB 1.159 39.324 38.000 0.274 0.000 1.267 37 I HN 0.325 nan 8.210 nan 0.000 0.431 38 V N 7.009 127.062 119.914 0.231 0.000 2.539 38 V HA 0.320 4.440 4.120 0.000 0.000 0.292 38 V C 0.092 176.263 176.094 0.128 0.000 1.045 38 V CA -0.670 61.725 62.300 0.159 0.000 0.945 38 V CB 1.697 33.577 31.823 0.095 0.000 0.993 38 V HN 0.688 nan 8.190 nan 0.000 0.464 39 N N 6.631 125.288 118.700 -0.071 0.000 2.437 39 N HA 0.264 5.004 4.740 0.000 0.000 0.243 39 N C -1.404 173.913 175.510 -0.321 0.000 1.041 39 N CA -1.895 50.829 53.050 -0.543 0.000 0.940 39 N CB 1.888 40.065 38.487 -0.516 0.000 1.133 39 N HN 0.332 nan 8.380 nan 0.000 0.506 40 P HA -0.117 nan 4.420 nan 0.000 0.218 40 P C 0.483 177.713 177.300 -0.117 0.000 1.149 40 P CA 1.308 64.336 63.100 -0.120 0.000 0.817 40 P CB 0.643 32.316 31.700 -0.046 0.000 0.785 41 K N -0.825 119.469 120.400 -0.176 0.000 2.116 41 K HA 0.017 4.338 4.320 0.000 0.000 0.203 41 K C 1.110 177.654 176.600 -0.094 0.000 1.052 41 K CA 0.774 56.995 56.287 -0.110 0.000 0.952 41 K CB 0.058 32.498 32.500 -0.101 0.000 0.729 41 K HN 0.109 nan 8.250 nan 0.000 0.446 42 Q N 0.280 120.002 119.800 -0.130 0.000 2.849 42 Q HA 0.171 4.511 4.340 0.000 0.000 0.289 42 Q C -2.352 173.603 176.000 -0.076 0.000 1.012 42 Q CA -1.612 54.141 55.803 -0.083 0.000 0.899 42 Q CB 1.318 30.013 28.738 -0.072 0.000 1.235 42 Q HN 0.057 nan 8.270 nan 0.000 0.457 43 P HA -0.148 nan 4.420 nan 0.000 0.231 43 P C 0.667 177.953 177.300 -0.022 0.000 1.158 43 P CA 1.016 64.094 63.100 -0.037 0.000 0.763 43 P CB 0.229 31.914 31.700 -0.025 0.000 0.805 44 K N -0.826 119.561 120.400 -0.022 0.000 2.486 44 K HA 0.056 4.376 4.320 0.000 0.000 0.194 44 K C 0.577 177.171 176.600 -0.010 0.000 1.033 44 K CA 0.399 56.678 56.287 -0.013 0.000 1.004 44 K CB -0.119 32.374 32.500 -0.012 0.000 0.798 44 K HN 0.250 nan 8.250 nan 0.000 0.495 45 E N 1.380 121.573 120.200 -0.012 0.000 2.292 45 E HA 0.073 4.423 4.350 0.000 0.000 0.258 45 E C -0.450 176.151 176.600 0.002 0.000 1.115 45 E CA -0.681 55.718 56.400 -0.002 0.000 0.929 45 E CB 0.957 30.659 29.700 0.004 0.000 1.161 45 E HN -0.017 nan 8.360 nan 0.000 0.453 46 T N 1.091 115.648 114.554 0.004 0.000 2.856 46 T HA 0.271 4.621 4.350 0.000 0.000 0.292 46 T C -2.379 172.332 174.700 0.017 0.000 0.980 46 T CA -1.854 60.247 62.100 0.003 0.000 1.091 46 T CB 0.544 69.406 68.868 -0.009 0.000 0.936 46 T HN 0.072 nan 8.240 nan 0.000 0.503 47 P HA 0.232 nan 4.420 nan 0.000 0.268 47 P C -0.711 176.610 177.300 0.036 0.000 1.205 47 P CA -0.272 62.862 63.100 0.057 0.000 0.771 47 P CB 0.356 32.090 31.700 0.057 0.000 0.858 48 K N 1.549 121.995 120.400 0.078 0.000 2.234 48 K HA 0.424 4.744 4.320 0.000 0.000 0.282 48 K C -0.140 176.425 176.600 -0.058 0.000 1.039 48 K CA -0.289 55.983 56.287 -0.024 0.000 0.928 48 K CB 0.720 33.264 32.500 0.073 0.000 1.039 48 K HN 0.364 nan 8.250 nan 0.000 0.470 49 S N 2.205 117.733 115.700 -0.287 0.000 2.537 49 S HA 0.634 5.104 4.470 0.000 0.000 0.301 49 S C -0.909 173.358 174.600 -0.553 0.000 1.092 49 S CA -0.747 57.328 58.200 -0.209 0.000 1.048 49 S CB 0.534 63.652 63.200 -0.136 0.000 1.053 49 S HN 0.356 nan 8.310 nan 0.000 0.501 50 F N 0.602 120.499 119.950 -0.088 0.000 2.578 50 F HA 0.542 5.069 4.527 0.000 0.000 0.311 50 F C 0.342 175.872 175.800 -0.451 0.000 1.094 50 F CA -0.649 57.180 58.000 -0.286 0.000 0.923 50 F CB 2.064 40.934 39.000 -0.216 0.000 1.230 50 F HN 0.449 nan 8.300 nan 0.000 0.450 51 S N 2.361 117.769 115.700 -0.486 0.000 2.472 51 S HA 0.848 5.318 4.470 0.000 0.000 0.303 51 S C -1.188 172.999 174.600 -0.689 0.000 1.099 51 S CA -0.272 57.684 58.200 -0.405 0.000 1.077 51 S CB 0.474 63.533 63.200 -0.234 0.000 1.031 51 S HN 0.418 nan 8.310 nan 0.000 0.487 52 F N 0.838 120.770 119.950 -0.031 0.000 2.706 52 F HA 0.445 4.972 4.527 0.000 0.000 0.328 52 F C 1.355 177.054 175.800 -0.168 0.000 1.123 52 F CA -0.931 57.028 58.000 -0.068 0.000 0.978 52 F CB 0.671 39.641 39.000 -0.050 0.000 1.404 52 F HN 0.437 nan 8.300 nan 0.000 0.497 53 D N -0.441 119.965 120.400 0.009 0.000 2.178 53 D HA -0.118 4.522 4.640 0.000 0.000 0.201 53 D C -0.716 175.121 176.300 -0.772 0.000 0.980 53 D CA 2.057 55.836 54.000 -0.370 0.000 0.842 53 D CB 0.104 40.710 40.800 -0.323 0.000 0.948 53 D HN 0.237 nan 8.370 nan 0.000 0.472 54 Y N -1.096 119.144 120.300 -0.100 0.000 2.479 54 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 54 Y C -0.515 175.154 175.900 -0.385 0.000 1.055 54 Y CA -0.783 57.102 58.100 -0.359 0.000 1.023 54 Y CB 2.125 40.129 38.460 -0.759 0.000 1.287 54 Y HN -0.423 nan 8.280 nan 0.000 0.447 55 S N 2.736 118.339 115.700 -0.162 0.000 2.622 55 S HA 0.399 4.869 4.470 0.000 0.000 0.283 55 S C -1.446 173.127 174.600 -0.045 0.000 1.197 55 S CA -0.594 57.574 58.200 -0.054 0.000 1.146 55 S CB -0.266 62.998 63.200 0.107 0.000 1.007 55 S HN 0.396 nan 8.310 nan 0.000 0.478 56 Y N 2.247 122.621 120.300 0.123 0.000 2.436 56 Y HA 0.155 4.705 4.550 0.000 0.000 0.343 56 Y C 0.232 176.213 175.900 0.135 0.000 1.008 56 Y CA -1.014 57.139 58.100 0.088 0.000 1.241 56 Y CB 0.383 38.837 38.460 -0.009 0.000 1.153 56 Y HN 0.660 nan 8.280 nan 0.000 0.521 57 W N 5.013 126.373 121.300 0.099 0.000 2.367 57 W HA 0.298 4.958 4.660 0.000 0.000 0.329 57 W C -0.761 175.705 176.519 -0.088 0.000 1.066 57 W CA -0.307 57.055 57.345 0.028 0.000 1.435 57 W CB 0.876 30.365 29.460 0.050 0.000 1.296 57 W HN 0.439 nan 8.180 nan 0.000 0.401 58 S N 3.687 119.136 115.700 -0.418 0.000 2.751 58 S HA -0.051 4.419 4.470 0.000 0.000 0.247 58 S C 0.514 174.836 174.600 -0.464 0.000 1.103 58 S CA -0.314 57.481 58.200 -0.674 0.000 1.090 58 S CB -0.182 62.654 63.200 -0.607 0.000 0.928 58 S HN 0.643 nan 8.310 nan 0.000 0.502 59 H N 2.110 120.600 119.070 -0.968 0.000 2.512 59 H HA 0.047 4.604 4.556 0.000 0.000 0.279 59 H C 1.750 176.788 175.328 -0.484 0.000 0.999 59 H CA 1.862 57.379 56.048 -0.884 0.000 1.283 59 H CB 0.178 29.010 29.762 -1.550 0.000 1.421 59 H HN 0.472 nan 8.280 nan 0.000 0.554 60 T N -2.062 112.269 114.554 -0.372 0.000 3.685 60 T HA 0.370 4.720 4.350 0.000 0.000 0.215 60 T C 0.492 175.107 174.700 -0.140 0.000 0.797 60 T CA 0.002 61.993 62.100 -0.183 0.000 1.962 60 T CB -0.065 68.816 68.868 0.021 0.000 2.541 60 T HN 0.307 nan 8.240 nan 0.000 0.359 61 S N 0.024 115.600 115.700 -0.208 0.000 2.570 61 S HA 0.498 4.968 4.470 0.000 0.000 0.270 61 S C -2.756 171.401 174.600 -0.739 0.000 1.149 61 S CA -1.254 56.593 58.200 -0.588 0.000 0.837 61 S CB 1.334 64.338 63.200 -0.327 0.000 1.124 61 S HN 0.279 nan 8.310 nan 0.000 0.465 62 P HA -0.137 nan 4.420 nan 0.000 0.219 62 P C 0.928 178.118 177.300 -0.183 0.000 1.145 62 P CA 1.261 64.056 63.100 -0.508 0.000 0.813 62 P CB 0.007 31.509 31.700 -0.331 0.000 0.771 63 E N -0.796 119.308 120.200 -0.161 0.000 2.418 63 E HA -0.069 4.281 4.350 0.000 0.000 0.197 63 E C 0.598 177.193 176.600 -0.008 0.000 1.026 63 E CA 0.560 56.921 56.400 -0.064 0.000 0.862 63 E CB -0.532 29.133 29.700 -0.059 0.000 0.799 63 E HN 0.372 nan 8.360 nan 0.000 0.518 64 D N 0.374 120.782 120.400 0.014 0.000 2.304 64 D HA 0.067 4.707 4.640 0.000 0.000 0.250 64 D C 1.350 177.731 176.300 0.135 0.000 1.107 64 D CA -0.184 53.877 54.000 0.101 0.000 0.885 64 D CB 0.978 41.883 40.800 0.174 0.000 1.192 64 D HN -0.067 nan 8.370 nan 0.000 0.436 65 I N 2.686 123.330 120.570 0.123 0.000 2.394 65 I HA -0.224 3.946 4.170 0.000 0.000 0.251 65 I C 1.420 177.633 176.117 0.162 0.000 1.136 65 I CA 0.556 61.927 61.300 0.118 0.000 1.425 65 I CB -0.089 37.964 38.000 0.089 0.000 1.079 65 I HN 0.318 nan 8.210 nan 0.000 0.425 66 N N 0.072 118.897 118.700 0.209 0.000 2.383 66 N HA -0.049 4.691 4.740 0.000 0.000 0.192 66 N C 0.120 175.843 175.510 0.355 0.000 1.141 66 N CA 0.069 53.275 53.050 0.261 0.000 0.851 66 N CB -0.012 38.629 38.487 0.258 0.000 0.976 66 N HN 0.294 nan 8.380 nan 0.000 0.465 67 Y N 1.956 122.362 120.300 0.177 0.000 2.442 67 Y HA 0.275 4.825 4.550 0.000 0.000 0.330 67 Y C 0.164 176.120 175.900 0.095 0.000 1.129 67 Y CA -1.015 57.152 58.100 0.112 0.000 1.365 67 Y CB 0.570 39.047 38.460 0.028 0.000 1.233 67 Y HN 0.005 nan 8.280 nan 0.000 0.529 68 A N 5.995 128.531 122.820 -0.474 0.000 2.343 68 A HA 0.439 4.760 4.320 0.000 0.000 0.305 68 A C 0.040 177.322 177.584 -0.503 0.000 1.308 68 A CA -0.117 51.722 52.037 -0.330 0.000 0.949 68 A CB -0.678 18.208 19.000 -0.189 0.000 1.148 68 A HN 0.833 nan 8.150 nan 0.000 0.545 69 S N 2.530 118.154 115.700 -0.128 0.000 2.645 69 S HA 0.200 4.670 4.470 0.000 0.000 0.266 69 S C 0.852 175.409 174.600 -0.071 0.000 1.258 69 S CA -0.521 57.713 58.200 0.057 0.000 0.990 69 S CB 0.649 63.935 63.200 0.144 0.000 0.967 69 S HN 0.646 nan 8.310 nan 0.000 0.556 70 Q N 0.526 120.326 119.800 -0.000 0.000 2.135 70 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 70 Q C 1.870 177.827 176.000 -0.072 0.000 0.981 70 Q CA 1.594 57.350 55.803 -0.078 0.000 0.856 70 Q CB -0.570 28.106 28.738 -0.102 0.000 0.902 70 Q HN 0.734 nan 8.270 nan 0.000 0.425 71 K N 0.853 121.232 120.400 -0.035 0.000 2.097 71 K HA -0.183 4.138 4.320 0.000 0.000 0.206 71 K C 2.000 178.584 176.600 -0.027 0.000 1.049 71 K CA 1.304 57.588 56.287 -0.005 0.000 0.933 71 K CB -0.097 32.403 32.500 0.001 0.000 0.717 71 K HN 0.032 nan 8.250 nan 0.000 0.442 72 Q N -0.370 119.373 119.800 -0.094 0.000 2.083 72 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 72 Q C 1.733 177.564 176.000 -0.283 0.000 0.969 72 Q CA 1.315 57.030 55.803 -0.147 0.000 0.838 72 Q CB -0.010 28.645 28.738 -0.139 0.000 0.900 72 Q HN 0.110 nan 8.270 nan 0.000 0.436 73 V N 0.379 120.039 119.914 -0.424 0.000 2.332 73 V HA -0.257 3.863 4.120 0.000 0.000 0.248 73 V C 1.987 177.931 176.094 -0.249 0.000 1.055 73 V CA 2.092 64.075 62.300 -0.527 0.000 1.038 73 V CB -0.794 30.735 31.823 -0.491 0.000 0.651 73 V HN 0.490 nan 8.190 nan 0.000 0.450 74 Y N 1.079 121.246 120.300 -0.222 0.000 2.243 74 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 74 Y C 2.639 178.460 175.900 -0.131 0.000 1.124 74 Y CA 1.434 59.441 58.100 -0.156 0.000 1.159 74 Y CB -0.204 38.172 38.460 -0.139 0.000 1.008 74 Y HN 0.051 nan 8.280 nan 0.000 0.527 75 R N 0.211 120.553 120.500 -0.262 0.000 2.189 75 R HA -0.119 4.221 4.340 0.000 0.000 0.223 75 R C 1.450 177.576 176.300 -0.289 0.000 1.092 75 R CA 1.296 57.226 56.100 -0.283 0.000 0.989 75 R CB -0.124 30.121 30.300 -0.091 0.000 0.876 75 R HN 0.415 nan 8.270 nan 0.000 0.457 76 D N 0.185 120.413 120.400 -0.287 0.000 2.121 76 D HA -0.050 4.590 4.640 0.000 0.000 0.209 76 D C 1.820 177.968 176.300 -0.253 0.000 0.981 76 D CA 1.214 55.044 54.000 -0.282 0.000 0.875 76 D CB -0.054 40.426 40.800 -0.534 0.000 1.016 76 D HN 0.024 nan 8.370 nan 0.000 0.452 77 I N 0.798 121.207 120.570 -0.269 0.000 2.400 77 I HA 0.069 4.239 4.170 0.000 0.000 0.248 77 I C 2.502 178.501 176.117 -0.197 0.000 1.109 77 I CA 0.906 62.118 61.300 -0.146 0.000 1.425 77 I CB -0.749 37.214 38.000 -0.063 0.000 1.094 77 I HN -0.003 nan 8.210 nan 0.000 0.425 78 G N 0.236 108.832 108.800 -0.339 0.000 2.421 78 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 78 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 78 G C 1.625 176.208 174.900 -0.528 0.000 1.171 78 G CA 0.942 45.810 45.100 -0.387 0.000 0.775 78 G HN 0.445 nan 8.290 nan 0.000 0.543 79 E N 0.088 119.749 120.200 -0.898 0.000 2.077 79 E HA -0.166 4.184 4.350 0.000 0.000 0.193 79 E C 2.293 178.742 176.600 -0.252 0.000 0.989 79 E CA 1.184 57.269 56.400 -0.524 0.000 0.800 79 E CB -0.158 29.254 29.700 -0.479 0.000 0.746 79 E HN 0.641 nan 8.360 nan 0.000 0.452 80 E N -0.261 119.798 120.200 -0.236 0.000 2.077 80 E HA -0.215 4.135 4.350 0.000 0.000 0.193 80 E C 1.955 178.422 176.600 -0.221 0.000 0.989 80 E CA 1.129 57.401 56.400 -0.214 0.000 0.800 80 E CB 0.055 29.683 29.700 -0.120 0.000 0.746 80 E HN 0.255 nan 8.360 nan 0.000 0.452 81 M N 0.495 120.060 119.600 -0.057 0.000 2.175 81 M HA -0.108 4.372 4.480 0.000 0.000 0.264 81 M C 2.426 178.802 176.300 0.126 0.000 1.063 81 M CA 0.776 56.131 55.300 0.092 0.000 1.119 81 M CB -1.015 31.652 32.600 0.111 0.000 1.377 81 M HN 0.230 nan 8.290 nan 0.000 0.415 82 L N 0.637 121.911 121.223 0.085 0.000 2.093 82 L HA -0.186 4.154 4.340 0.000 0.000 0.208 82 L C 2.467 179.499 176.870 0.269 0.000 1.085 82 L CA 1.886 56.831 54.840 0.174 0.000 0.755 82 L CB -0.870 41.288 42.059 0.165 0.000 0.904 82 L HN 0.275 nan 8.230 nan 0.000 0.435 83 Q N -1.207 118.658 119.800 0.108 0.000 2.124 83 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 83 Q C 2.148 178.284 176.000 0.227 0.000 0.977 83 Q CA 1.766 57.633 55.803 0.106 0.000 0.850 83 Q CB -0.281 28.407 28.738 -0.085 0.000 0.901 83 Q HN 0.618 nan 8.270 nan 0.000 0.429 84 H N -0.667 118.553 119.070 0.250 0.000 2.389 84 H HA 0.074 4.630 4.556 0.000 0.000 0.299 84 H C 1.749 177.271 175.328 0.324 0.000 1.081 84 H CA 1.319 57.568 56.048 0.335 0.000 1.345 84 H CB -0.494 29.437 29.762 0.282 0.000 1.393 84 H HN 0.426 nan 8.280 nan 0.000 0.520 85 A N 0.489 123.543 122.820 0.390 0.000 1.908 85 A HA -0.167 4.153 4.320 0.000 0.000 0.218 85 A C 2.201 179.929 177.584 0.241 0.000 1.181 85 A CA 1.270 53.478 52.037 0.285 0.000 0.627 85 A CB -1.088 18.055 19.000 0.237 0.000 0.818 85 A HN 0.267 nan 8.150 nan 0.000 0.445 86 F N 0.355 120.457 119.950 0.252 0.000 2.293 86 F HA -0.103 4.424 4.527 0.000 0.000 0.300 86 F C 2.298 178.152 175.800 0.090 0.000 1.086 86 F CA 1.693 59.829 58.000 0.226 0.000 1.375 86 F CB -0.088 39.026 39.000 0.189 0.000 1.045 86 F HN 0.344 nan 8.300 nan 0.000 0.516 87 E N -0.840 119.501 120.200 0.235 0.000 2.427 87 E HA 0.080 4.430 4.350 0.000 0.000 0.196 87 E C 1.711 178.165 176.600 -0.244 0.000 1.028 87 E CA 0.609 57.022 56.400 0.022 0.000 0.864 87 E CB -0.123 29.633 29.700 0.093 0.000 0.813 87 E HN 0.439 nan 8.360 nan 0.000 0.514 88 G N 0.435 109.134 108.800 -0.168 0.000 2.154 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.186 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.186 88 G C -0.417 174.360 174.900 -0.205 0.000 1.000 88 G CA -0.468 44.495 45.100 -0.228 0.000 0.664 88 G HN 0.121 nan 8.290 nan 0.000 0.513 89 Y N 1.175 121.515 120.300 0.067 0.000 2.320 89 Y HA 0.566 5.116 4.550 0.000 0.000 0.324 89 Y C 0.795 176.732 175.900 0.061 0.000 1.190 89 Y CA -1.435 56.692 58.100 0.045 0.000 1.215 89 Y CB 0.671 39.143 38.460 0.020 0.000 1.221 89 Y HN 0.026 nan 8.280 nan 0.000 0.486 90 N N 1.555 120.384 118.700 0.216 0.000 2.530 90 N HA 0.405 5.145 4.740 0.000 0.000 0.273 90 N C -0.714 174.888 175.510 0.152 0.000 1.173 90 N CA -0.134 53.001 53.050 0.143 0.000 0.967 90 N CB 1.474 40.017 38.487 0.094 0.000 1.109 90 N HN 0.484 nan 8.380 nan 0.000 0.453 91 V N -1.618 118.384 119.914 0.148 0.000 3.078 91 V HA 0.775 4.895 4.120 0.000 0.000 0.311 91 V C -0.552 175.629 176.094 0.145 0.000 1.138 91 V CA -0.905 61.487 62.300 0.153 0.000 1.007 91 V CB 1.650 33.587 31.823 0.191 0.000 1.045 91 V HN 0.775 nan 8.190 nan 0.000 0.432 92 C N 3.670 123.064 119.300 0.156 0.000 2.985 92 C HA 0.815 5.275 4.460 0.000 0.000 0.332 92 C C -1.171 173.939 174.990 0.199 0.000 1.164 92 C CA -0.282 58.846 59.018 0.184 0.000 1.347 92 C CB 0.445 28.304 27.740 0.198 0.000 1.764 92 C HN 1.002 nan 8.230 nan 0.000 0.489 93 I N 5.738 126.432 120.570 0.207 0.000 2.478 93 I HA 0.551 4.721 4.170 0.000 0.000 0.287 93 I C -0.726 175.531 176.117 0.235 0.000 1.042 93 I CA -0.306 61.083 61.300 0.149 0.000 1.067 93 I CB 1.502 39.557 38.000 0.092 0.000 1.233 93 I HN 0.699 nan 8.210 nan 0.000 0.431 94 F N 4.279 124.290 119.950 0.102 0.000 2.551 94 F HA 0.940 5.467 4.527 0.000 0.000 0.316 94 F C -0.477 175.398 175.800 0.126 0.000 1.089 94 F CA -1.030 57.039 58.000 0.116 0.000 0.915 94 F CB 1.409 40.481 39.000 0.121 0.000 1.186 94 F HN 0.384 nan 8.300 nan 0.000 0.456 95 A N 3.215 126.195 122.820 0.266 0.000 2.292 95 A HA 0.661 4.981 4.320 0.000 0.000 0.319 95 A C -1.985 175.785 177.584 0.310 0.000 1.206 95 A CA -0.589 51.553 52.037 0.175 0.000 0.835 95 A CB 0.441 19.516 19.000 0.126 0.000 1.164 95 A HN 0.935 nan 8.150 nan 0.000 0.505 96 Y N 1.263 121.633 120.300 0.117 0.000 2.512 96 Y HA 0.653 5.203 4.550 0.000 0.000 0.348 96 Y C 0.153 176.089 175.900 0.061 0.000 0.990 96 Y CA 0.308 58.495 58.100 0.144 0.000 1.033 96 Y CB 2.105 40.698 38.460 0.221 0.000 1.259 96 Y HN 1.393 nan 8.280 nan 0.000 0.461 97 G N 3.917 112.388 108.800 -0.549 0.000 2.339 97 G HA2 0.115 4.075 3.960 0.000 0.000 0.302 97 G HA3 0.115 4.075 3.960 0.000 0.000 0.302 97 G C -1.961 172.761 174.900 -0.295 0.000 1.425 97 G CA -1.102 43.818 45.100 -0.299 0.000 0.899 97 G HN 0.792 nan 8.290 nan 0.000 0.619 98 Q N -0.161 119.546 119.800 -0.155 0.000 2.432 98 Q HA 0.345 4.685 4.340 0.000 0.000 0.264 98 Q C 0.356 176.309 176.000 -0.079 0.000 1.035 98 Q CA 0.324 56.063 55.803 -0.106 0.000 0.908 98 Q CB 0.266 28.977 28.738 -0.045 0.000 1.280 98 Q HN 0.533 nan 8.270 nan 0.000 0.455 99 T N 2.378 116.895 114.554 -0.063 0.000 2.866 99 T HA 0.179 4.529 4.350 0.000 0.000 0.293 99 T C 0.900 175.588 174.700 -0.021 0.000 1.005 99 T CA 1.079 63.154 62.100 -0.041 0.000 1.162 99 T CB -0.068 68.782 68.868 -0.030 0.000 0.968 99 T HN 0.924 nan 8.240 nan 0.000 0.530 100 G N 2.315 111.106 108.800 -0.015 0.000 2.184 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 100 G C 1.022 175.921 174.900 -0.002 0.000 0.975 100 G CA 0.269 45.367 45.100 -0.003 0.000 0.642 100 G HN 1.061 nan 8.290 nan 0.000 0.536 101 A N -0.375 122.439 122.820 -0.009 0.000 2.067 101 A HA 0.538 4.858 4.320 0.000 0.000 0.217 101 A C 2.340 179.922 177.584 -0.002 0.000 1.156 101 A CA 2.113 54.146 52.037 -0.006 0.000 0.683 101 A CB -0.227 18.765 19.000 -0.014 0.000 0.808 101 A HN 2.447 nan 8.150 nan 0.000 0.455 102 G N -1.018 107.790 108.800 0.013 0.000 2.157 102 G HA2 -0.127 3.833 3.960 0.000 0.000 0.114 102 G HA3 -0.127 3.833 3.960 0.000 0.000 0.114 102 G C 0.626 175.578 174.900 0.086 0.000 1.041 102 G CA 0.335 45.463 45.100 0.047 0.000 0.714 102 G HN 0.385 nan 8.290 nan 0.000 0.492 103 K N 0.375 120.811 120.400 0.060 0.000 2.001 103 K HA 0.030 4.350 4.320 0.000 0.000 0.208 103 K C 2.562 179.209 176.600 0.078 0.000 1.048 103 K CA 1.599 57.925 56.287 0.066 0.000 0.932 103 K CB -0.199 32.331 32.500 0.050 0.000 0.715 103 K HN 0.233 nan 8.250 nan 0.000 0.437 104 S N 0.443 116.190 115.700 0.078 0.000 2.383 104 S HA -0.156 4.314 4.470 0.000 0.000 0.227 104 S C 1.756 176.397 174.600 0.068 0.000 1.026 104 S CA 0.974 59.215 58.200 0.069 0.000 0.981 104 S CB -0.339 62.899 63.200 0.063 0.000 0.818 104 S HN 0.308 nan 8.310 nan 0.000 0.472 105 Y N 2.539 122.834 120.300 -0.007 0.000 2.128 105 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 105 Y C 2.588 178.474 175.900 -0.024 0.000 1.154 105 Y CA 1.870 59.961 58.100 -0.015 0.000 1.149 105 Y CB -0.864 37.587 38.460 -0.015 0.000 0.976 105 Y HN 0.164 nan 8.280 nan 0.000 0.505 106 T N 0.525 115.117 114.554 0.063 0.000 2.777 106 T HA -0.158 4.192 4.350 0.000 0.000 0.266 106 T C 1.815 176.464 174.700 -0.084 0.000 1.040 106 T CA 1.736 63.821 62.100 -0.026 0.000 1.141 106 T CB -0.149 68.742 68.868 0.038 0.000 0.868 106 T HN 0.247 nan 8.240 nan 0.000 0.444 107 M N -0.516 119.058 119.600 -0.043 0.000 2.248 107 M HA 0.277 4.757 4.480 0.000 0.000 0.265 107 M C 2.066 178.300 176.300 -0.110 0.000 1.079 107 M CA 1.234 56.504 55.300 -0.049 0.000 1.150 107 M CB -0.725 31.881 32.600 0.010 0.000 1.366 107 M HN 0.257 nan 8.290 nan 0.000 0.433 108 M N -0.833 118.699 119.600 -0.113 0.000 2.858 108 M HA 0.368 4.848 4.480 0.000 0.000 0.255 108 M C 1.043 177.226 176.300 -0.195 0.000 1.336 108 M CA 1.220 56.437 55.300 -0.138 0.000 1.220 108 M CB -0.035 32.523 32.600 -0.070 0.000 1.252 108 M HN 0.386 nan 8.290 nan 0.000 0.538 109 G N 1.191 109.838 108.800 -0.255 0.000 2.562 109 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 109 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 109 G C -0.590 174.193 174.900 -0.195 0.000 1.269 109 G CA 0.100 44.930 45.100 -0.449 0.000 0.919 109 G HN 0.549 nan 8.290 nan 0.000 0.574 110 K N -0.707 119.596 120.400 -0.162 0.000 2.395 110 K HA 0.646 4.966 4.320 0.000 0.000 0.245 110 K C -0.197 176.369 176.600 -0.056 0.000 1.017 110 K CA -0.705 55.553 56.287 -0.048 0.000 0.852 110 K CB 1.902 34.420 32.500 0.029 0.000 1.311 110 K HN 0.455 nan 8.250 nan 0.000 0.452 111 Q N 2.032 121.813 119.800 -0.031 0.000 2.916 111 Q HA 0.086 4.426 4.340 0.000 0.000 0.314 111 Q C -1.229 174.758 176.000 -0.020 0.000 1.194 111 Q CA -0.090 55.695 55.803 -0.030 0.000 1.079 111 Q CB 0.265 28.987 28.738 -0.026 0.000 1.322 111 Q HN 0.501 nan 8.270 nan 0.000 0.500 112 E N -0.831 119.357 120.200 -0.021 0.000 2.415 112 E HA 0.204 4.554 4.350 0.000 0.000 0.271 112 E C -0.671 175.919 176.600 -0.018 0.000 1.094 112 E CA -1.105 55.286 56.400 -0.015 0.000 0.881 112 E CB 0.352 30.048 29.700 -0.007 0.000 1.581 112 E HN 0.041 nan 8.360 nan 0.000 0.460 113 K N 0.697 121.088 120.400 -0.015 0.000 2.945 113 K HA -0.255 4.065 4.320 0.000 0.000 0.248 113 K C -0.321 176.268 176.600 -0.018 0.000 0.911 113 K CA 1.398 57.677 56.287 -0.014 0.000 0.672 113 K CB -1.175 31.322 32.500 -0.006 0.000 1.291 113 K HN 0.743 nan 8.250 nan 0.000 0.483 114 D N -0.127 120.254 120.400 -0.031 0.000 2.751 114 D HA -0.196 4.444 4.640 0.000 0.000 0.233 114 D C 0.089 176.365 176.300 -0.041 0.000 1.149 114 D CA 1.501 55.477 54.000 -0.041 0.000 0.682 114 D CB -0.666 40.117 40.800 -0.029 0.000 1.068 114 D HN 0.640 nan 8.370 nan 0.000 0.429 115 Q N -0.715 119.055 119.800 -0.051 0.000 2.198 115 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 115 Q C -0.038 175.840 176.000 -0.203 0.000 0.848 115 Q CA -0.087 55.672 55.803 -0.073 0.000 0.974 115 Q CB 0.491 29.235 28.738 0.011 0.000 1.115 115 Q HN 0.378 nan 8.270 nan 0.000 0.494 116 Q N -0.523 119.176 119.800 -0.170 0.000 2.332 116 Q HA 0.344 4.684 4.340 0.000 0.000 0.263 116 Q C 0.462 176.310 176.000 -0.254 0.000 0.979 116 Q CA 0.355 56.040 55.803 -0.197 0.000 0.885 116 Q CB 1.202 29.849 28.738 -0.150 0.000 1.218 116 Q HN 0.317 nan 8.270 nan 0.000 0.405 117 G N 1.437 110.071 108.800 -0.276 0.000 2.494 117 G HA2 0.133 4.093 3.960 0.000 0.000 0.270 117 G HA3 0.133 4.093 3.960 0.000 0.000 0.270 117 G C 0.754 175.535 174.900 -0.198 0.000 1.423 117 G CA -0.515 44.430 45.100 -0.259 0.000 1.055 117 G HN 0.734 nan 8.290 nan 0.000 0.536 118 I N -0.240 120.257 120.570 -0.121 0.000 2.163 118 I HA -0.196 3.974 4.170 0.000 0.000 0.243 118 I C 2.667 178.725 176.117 -0.099 0.000 1.085 118 I CA 1.159 62.445 61.300 -0.023 0.000 1.347 118 I CB -0.253 37.774 38.000 0.044 0.000 1.044 118 I HN 0.356 nan 8.210 nan 0.000 0.408 119 I N 0.536 121.010 120.570 -0.160 0.000 2.142 119 I HA -0.199 3.971 4.170 0.000 0.000 0.240 119 I C -0.384 175.576 176.117 -0.261 0.000 1.078 119 I CA 1.654 62.799 61.300 -0.259 0.000 1.343 119 I CB -1.753 35.972 38.000 -0.457 0.000 1.046 119 I HN 0.158 nan 8.210 nan 0.000 0.405 120 P HA -0.162 nan 4.420 nan 0.000 0.216 120 P C 1.528 178.673 177.300 -0.258 0.000 1.153 120 P CA 1.406 64.427 63.100 -0.133 0.000 0.848 120 P CB -0.039 31.598 31.700 -0.105 0.000 0.787 121 Q N -0.850 118.701 119.800 -0.416 0.000 2.084 121 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 121 Q C 2.198 177.713 176.000 -0.808 0.000 0.978 121 Q CA 1.055 56.423 55.803 -0.724 0.000 0.844 121 Q CB -0.760 27.331 28.738 -1.078 0.000 0.898 121 Q HN 0.243 nan 8.270 nan 0.000 0.426 122 L N -0.092 120.806 121.223 -0.542 0.000 2.056 122 L HA -0.196 4.144 4.340 0.000 0.000 0.207 122 L C 2.240 179.056 176.870 -0.091 0.000 1.078 122 L CA 1.155 55.916 54.840 -0.132 0.000 0.749 122 L CB -0.203 41.931 42.059 0.125 0.000 0.901 122 L HN 0.309 nan 8.230 nan 0.000 0.433 123 C N -0.025 119.237 119.300 -0.063 0.000 2.429 123 C HA -0.183 4.277 4.460 0.000 0.000 0.277 123 C C 2.661 177.694 174.990 0.072 0.000 1.262 123 C CA 1.273 60.356 59.018 0.108 0.000 1.733 123 C CB -0.874 27.048 27.740 0.304 0.000 2.010 123 C HN 0.653 nan 8.230 nan 0.000 0.483 124 E N 0.860 120.858 120.200 -0.336 0.000 2.051 124 E HA -0.270 4.080 4.350 0.000 0.000 0.192 124 E C 1.765 178.214 176.600 -0.251 0.000 0.991 124 E CA 1.622 57.638 56.400 -0.640 0.000 0.799 124 E CB -0.295 28.807 29.700 -0.998 0.000 0.748 124 E HN 0.492 nan 8.360 nan 0.000 0.449 125 D N 0.250 120.515 120.400 -0.225 0.000 2.123 125 D HA -0.180 4.460 4.640 0.000 0.000 0.196 125 D C 2.101 178.367 176.300 -0.057 0.000 0.992 125 D CA 0.779 54.717 54.000 -0.103 0.000 0.833 125 D CB -0.187 40.611 40.800 -0.003 0.000 0.954 125 D HN 0.255 nan 8.370 nan 0.000 0.455 126 L N -0.385 120.793 121.223 -0.075 0.000 2.017 126 L HA -0.096 4.244 4.340 0.000 0.000 0.208 126 L C 2.142 178.855 176.870 -0.262 0.000 1.073 126 L CA 1.667 56.398 54.840 -0.181 0.000 0.745 126 L CB -1.034 40.803 42.059 -0.371 0.000 0.894 126 L HN -0.060 nan 8.230 nan 0.000 0.432 127 F N -0.622 119.273 119.950 -0.091 0.000 2.259 127 F HA -0.094 4.433 4.527 0.000 0.000 0.298 127 F C 2.633 178.402 175.800 -0.051 0.000 1.088 127 F CA 1.357 59.324 58.000 -0.055 0.000 1.358 127 F CB -0.746 38.265 39.000 0.018 0.000 1.040 127 F HN 0.049 nan 8.300 nan 0.000 0.505 128 S N -0.212 115.535 115.700 0.079 0.000 2.356 128 S HA -0.159 4.311 4.470 0.000 0.000 0.223 128 S C 2.114 176.706 174.600 -0.014 0.000 1.032 128 S CA 1.092 59.303 58.200 0.019 0.000 1.005 128 S CB -0.172 63.007 63.200 -0.034 0.000 0.867 128 S HN 0.305 nan 8.310 nan 0.000 0.449 129 R N 0.464 120.931 120.500 -0.055 0.000 2.096 129 R HA 0.042 4.382 4.340 0.000 0.000 0.235 129 R C 2.183 178.442 176.300 -0.068 0.000 1.127 129 R CA 1.222 57.258 56.100 -0.108 0.000 0.968 129 R CB -0.440 29.711 30.300 -0.248 0.000 0.861 129 R HN 0.401 nan 8.270 nan 0.000 0.440 130 I N 1.203 121.727 120.570 -0.077 0.000 2.252 130 I HA -0.251 3.919 4.170 0.000 0.000 0.245 130 I C 1.542 177.667 176.117 0.013 0.000 1.102 130 I CA 1.078 62.277 61.300 -0.169 0.000 1.385 130 I CB -0.269 37.575 38.000 -0.260 0.000 1.064 130 I HN 0.164 nan 8.210 nan 0.000 0.414 131 N N 0.279 119.016 118.700 0.062 0.000 2.515 131 N HA -0.124 4.616 4.740 0.000 0.000 0.185 131 N C 1.041 176.591 175.510 0.066 0.000 1.109 131 N CA 0.867 53.972 53.050 0.091 0.000 0.903 131 N CB -0.158 38.389 38.487 0.101 0.000 0.969 131 N HN 0.368 nan 8.380 nan 0.000 0.450 132 D N 0.300 120.725 120.400 0.041 0.000 2.339 132 D HA 0.019 4.659 4.640 0.000 0.000 0.217 132 D C -0.167 176.163 176.300 0.050 0.000 1.050 132 D CA 0.222 54.239 54.000 0.029 0.000 0.856 132 D CB 0.468 41.265 40.800 -0.006 0.000 0.922 132 D HN 0.056 nan 8.370 nan 0.000 0.518 133 T N -0.074 114.534 114.554 0.090 0.000 2.946 133 T HA 0.055 4.405 4.350 0.000 0.000 0.311 133 T C 1.489 176.256 174.700 0.111 0.000 1.063 133 T CA 0.547 62.732 62.100 0.141 0.000 1.139 133 T CB 1.255 70.288 68.868 0.275 0.000 0.994 133 T HN 0.140 nan 8.240 nan 0.000 0.547 134 T N -1.359 113.253 114.554 0.095 0.000 3.016 134 T HA 0.166 4.516 4.350 0.000 0.000 0.271 134 T C 0.383 175.124 174.700 0.069 0.000 0.968 134 T CA -0.535 61.607 62.100 0.071 0.000 0.891 134 T CB 0.000 68.898 68.868 0.049 0.000 1.149 134 T HN 0.397 nan 8.240 nan 0.000 0.524 135 N N 2.238 120.988 118.700 0.083 0.000 2.469 135 N HA 0.219 4.959 4.740 0.000 0.000 0.239 135 N C 0.038 175.589 175.510 0.068 0.000 1.053 135 N CA -0.319 52.772 53.050 0.068 0.000 0.937 135 N CB 0.724 39.252 38.487 0.068 0.000 1.163 135 N HN -0.009 nan 8.380 nan 0.000 0.509 136 D N 1.709 122.143 120.400 0.057 0.000 2.384 136 D HA -0.106 4.534 4.640 0.000 0.000 0.222 136 D C 0.579 176.906 176.300 0.045 0.000 0.976 136 D CA 0.690 54.720 54.000 0.050 0.000 0.915 136 D CB 0.099 40.925 40.800 0.044 0.000 0.896 136 D HN 0.554 nan 8.370 nan 0.000 0.523 137 N N -0.244 118.487 118.700 0.052 0.000 2.467 137 N HA -0.021 4.719 4.740 0.000 0.000 0.184 137 N C 0.158 175.675 175.510 0.013 0.000 1.106 137 N CA 0.390 53.481 53.050 0.069 0.000 0.892 137 N CB 0.292 38.810 38.487 0.052 0.000 0.969 137 N HN 0.173 nan 8.380 nan 0.000 0.454 138 M N 0.643 120.225 119.600 -0.031 0.000 2.268 138 M HA 0.248 4.728 4.480 0.000 0.000 0.344 138 M C 0.042 176.183 176.300 -0.264 0.000 1.106 138 M CA -0.528 54.668 55.300 -0.174 0.000 1.010 138 M CB 1.448 33.977 32.600 -0.118 0.000 1.649 138 M HN -0.132 nan 8.290 nan 0.000 0.443 139 S N 2.765 118.192 115.700 -0.456 0.000 2.570 139 S HA 0.875 5.345 4.470 0.000 0.000 0.286 139 S C -1.416 172.841 174.600 -0.572 0.000 1.099 139 S CA -0.696 57.306 58.200 -0.329 0.000 0.913 139 S CB 1.906 65.024 63.200 -0.136 0.000 1.085 139 S HN 0.540 nan 8.310 nan 0.000 0.480 140 Y N 0.257 120.595 120.300 0.063 0.000 2.602 140 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 140 Y C 0.269 176.220 175.900 0.085 0.000 1.029 140 Y CA -0.743 57.406 58.100 0.081 0.000 1.080 140 Y CB 2.358 40.944 38.460 0.210 0.000 1.284 140 Y HN 0.921 nan 8.280 nan 0.000 0.485 141 S N 0.863 116.723 115.700 0.267 0.000 2.575 141 S HA 0.807 5.277 4.470 0.000 0.000 0.278 141 S C -2.105 172.626 174.600 0.218 0.000 1.139 141 S CA -0.526 57.782 58.200 0.180 0.000 0.954 141 S CB 1.093 64.341 63.200 0.080 0.000 1.054 141 S HN 0.448 nan 8.310 nan 0.000 0.483 142 V N 4.124 124.140 119.914 0.171 0.000 2.483 142 V HA 0.582 4.702 4.120 0.000 0.000 0.297 142 V C -0.525 175.633 176.094 0.106 0.000 1.027 142 V CA -0.545 61.829 62.300 0.123 0.000 0.855 142 V CB 1.556 33.390 31.823 0.018 0.000 0.995 142 V HN 0.960 nan 8.190 nan 0.000 0.424 143 E N 2.461 122.698 120.200 0.061 0.000 2.238 143 E HA 0.737 5.087 4.350 0.000 0.000 0.267 143 E C -1.427 175.157 176.600 -0.026 0.000 0.887 143 E CA -0.628 55.788 56.400 0.026 0.000 0.769 143 E CB 3.143 32.849 29.700 0.011 0.000 1.187 143 E HN 0.429 nan 8.360 nan 0.000 0.416 144 V N 1.438 121.317 119.914 -0.059 0.000 2.914 144 V HA 0.697 4.817 4.120 0.000 0.000 0.314 144 V C -1.281 174.707 176.094 -0.177 0.000 1.084 144 V CA -0.212 61.976 62.300 -0.186 0.000 0.963 144 V CB 2.251 33.945 31.823 -0.215 0.000 1.025 144 V HN 0.695 nan 8.190 nan 0.000 0.432 145 S N 4.036 119.572 115.700 -0.274 0.000 2.546 145 S HA 0.733 5.203 4.470 0.000 0.000 0.274 145 S C -2.118 172.406 174.600 -0.126 0.000 1.121 145 S CA -0.359 57.763 58.200 -0.131 0.000 0.887 145 S CB 1.750 64.906 63.200 -0.073 0.000 1.094 145 S HN 0.756 nan 8.310 nan 0.000 0.474 146 Y N 3.718 123.943 120.300 -0.126 0.000 2.362 146 Y HA 0.616 5.166 4.550 0.000 0.000 0.326 146 Y C -0.981 174.929 175.900 0.017 0.000 1.083 146 Y CA -1.468 56.612 58.100 -0.033 0.000 1.073 146 Y CB 1.198 39.694 38.460 0.060 0.000 1.211 146 Y HN 0.850 nan 8.280 nan 0.000 0.433 147 M N 3.409 123.110 119.600 0.168 0.000 2.658 147 M HA 0.714 5.194 4.480 0.000 0.000 0.295 147 M C -1.702 174.586 176.300 -0.020 0.000 1.248 147 M CA -0.873 54.436 55.300 0.014 0.000 0.843 147 M CB 3.274 35.898 32.600 0.041 0.000 1.749 147 M HN 0.607 nan 8.290 nan 0.000 0.464 148 E N 1.689 121.870 120.200 -0.032 0.000 2.238 148 E HA 0.664 5.015 4.350 0.000 0.000 0.267 148 E C -1.947 174.698 176.600 0.075 0.000 0.887 148 E CA -0.804 55.598 56.400 0.003 0.000 0.769 148 E CB 2.287 31.953 29.700 -0.055 0.000 1.187 148 E HN 0.841 nan 8.360 nan 0.000 0.416 149 I N 4.440 125.101 120.570 0.151 0.000 2.411 149 I HA 0.283 4.453 4.170 0.000 0.000 0.284 149 I C -1.428 174.852 176.117 0.271 0.000 1.012 149 I CA -0.933 60.483 61.300 0.193 0.000 1.119 149 I CB 1.197 39.316 38.000 0.199 0.000 1.261 149 I HN 0.521 nan 8.210 nan 0.000 0.448 150 Y N 5.875 126.212 120.300 0.061 0.000 2.329 150 Y HA 0.301 4.851 4.550 0.000 0.000 0.328 150 Y C 0.424 176.344 175.900 0.034 0.000 0.992 150 Y CA -1.102 57.014 58.100 0.026 0.000 1.151 150 Y CB 1.260 39.714 38.460 -0.010 0.000 1.150 150 Y HN 0.727 nan 8.280 nan 0.000 0.450 151 C N 6.443 125.496 119.300 -0.412 0.000 4.167 151 C HA -0.211 4.249 4.460 0.000 0.000 0.302 151 C C 0.968 175.880 174.990 -0.129 0.000 1.384 151 C CA 1.224 60.028 59.018 -0.357 0.000 2.041 151 C CB -2.265 25.127 27.740 -0.580 0.000 1.303 151 C HN 1.002 nan 8.230 nan 0.000 0.718 152 E N -2.416 117.768 120.200 -0.026 0.000 3.799 152 E HA -0.228 4.122 4.350 0.000 0.000 0.320 152 E C 0.403 177.021 176.600 0.030 0.000 0.760 152 E CA 1.621 58.034 56.400 0.020 0.000 1.153 152 E CB -0.691 29.016 29.700 0.012 0.000 1.589 152 E HN 0.872 nan 8.360 nan 0.000 0.448 153 R N 0.521 121.039 120.500 0.030 0.000 2.308 153 R HA 0.447 4.787 4.340 0.000 0.000 0.305 153 R C 0.042 176.382 176.300 0.067 0.000 1.053 153 R CA -0.345 55.784 56.100 0.049 0.000 0.957 153 R CB 1.338 31.677 30.300 0.064 0.000 1.022 153 R HN -0.186 nan 8.270 nan 0.000 0.461 154 V N 4.474 124.409 119.914 0.035 0.000 2.394 154 V HA 0.398 4.518 4.120 0.000 0.000 0.282 154 V C 0.296 176.400 176.094 0.015 0.000 1.031 154 V CA -0.650 61.664 62.300 0.024 0.000 0.881 154 V CB 1.327 33.142 31.823 -0.014 0.000 0.982 154 V HN 0.681 nan 8.190 nan 0.000 0.451 155 R N 2.124 122.632 120.500 0.013 0.000 2.599 155 R HA 0.395 4.735 4.340 0.000 0.000 0.295 155 R C -1.041 175.244 176.300 -0.025 0.000 0.963 155 R CA -0.882 55.214 56.100 -0.006 0.000 0.883 155 R CB 2.014 32.307 30.300 -0.012 0.000 1.171 155 R HN 0.689 nan 8.270 nan 0.000 0.450 156 D N 3.526 123.913 120.400 -0.021 0.000 2.336 156 D HA 0.048 4.688 4.640 0.000 0.000 0.249 156 D C 0.829 177.107 176.300 -0.037 0.000 1.213 156 D CA -0.005 53.984 54.000 -0.019 0.000 0.870 156 D CB 0.937 41.734 40.800 -0.005 0.000 1.076 156 D HN 0.478 nan 8.370 nan 0.000 0.483 157 L N 3.447 124.627 121.223 -0.072 0.000 2.478 157 L HA -0.005 4.335 4.340 0.000 0.000 0.223 157 L C 1.753 178.612 176.870 -0.018 0.000 1.140 157 L CA 0.384 55.157 54.840 -0.113 0.000 0.842 157 L CB 0.038 41.887 42.059 -0.351 0.000 0.953 157 L HN 0.448 nan 8.230 nan 0.000 0.452 158 L N -1.056 120.186 121.223 0.030 0.000 2.607 158 L HA 0.109 4.449 4.340 0.000 0.000 0.228 158 L C 0.707 177.592 176.870 0.024 0.000 1.123 158 L CA 0.347 55.219 54.840 0.054 0.000 0.890 158 L CB -0.076 42.025 42.059 0.071 0.000 1.103 158 L HN 0.293 nan 8.230 nan 0.000 0.468 159 N N 0.481 119.185 118.700 0.008 0.000 2.666 159 N HA 0.132 4.872 4.740 0.000 0.000 0.253 159 N C -2.183 173.323 175.510 -0.007 0.000 1.621 159 N CA -0.729 52.322 53.050 0.002 0.000 0.785 159 N CB 1.289 39.779 38.487 0.004 0.000 1.332 159 N HN -0.130 nan 8.380 nan 0.000 0.514 160 P HA -0.071 nan 4.420 nan 0.000 0.244 160 P C 0.213 177.505 177.300 -0.014 0.000 1.211 160 P CA 0.561 63.650 63.100 -0.020 0.000 0.760 160 P CB -0.040 31.644 31.700 -0.026 0.000 0.961 161 K N 0.156 120.551 120.400 -0.008 0.000 2.458 161 K HA 0.080 4.400 4.320 0.000 0.000 0.194 161 K C 0.327 176.924 176.600 -0.004 0.000 1.024 161 K CA -0.047 56.237 56.287 -0.006 0.000 1.108 161 K CB -0.406 32.092 32.500 -0.004 0.000 0.846 161 K HN 0.248 nan 8.250 nan 0.000 0.518 162 N N 0.281 118.978 118.700 -0.005 0.000 2.310 162 N HA 0.130 4.870 4.740 0.000 0.000 0.292 162 N C 0.042 175.550 175.510 -0.003 0.000 1.049 162 N CA -0.693 52.356 53.050 -0.002 0.000 0.849 162 N CB 1.591 40.077 38.487 -0.000 0.000 1.532 162 N HN -0.319 nan 8.380 nan 0.000 0.479 163 K N 1.661 122.060 120.400 -0.001 0.000 2.374 163 K HA 0.214 4.534 4.320 0.000 0.000 0.196 163 K C 0.711 177.313 176.600 0.004 0.000 1.023 163 K CA -0.056 56.232 56.287 0.001 0.000 1.103 163 K CB 0.148 32.649 32.500 0.002 0.000 0.848 163 K HN 0.723 nan 8.250 nan 0.000 0.528 164 G N 2.073 110.874 108.800 0.002 0.000 2.414 164 G HA2 -0.066 3.894 3.960 0.000 0.000 0.236 164 G HA3 -0.066 3.894 3.960 0.000 0.000 0.236 164 G C -0.176 174.726 174.900 0.003 0.000 1.293 164 G CA -0.277 44.825 45.100 0.003 0.000 0.869 164 G HN 0.112 nan 8.290 nan 0.000 0.556 165 N N 1.710 120.413 118.700 0.004 0.000 2.500 165 N HA 0.153 4.893 4.740 0.000 0.000 0.236 165 N C 0.633 176.139 175.510 -0.007 0.000 1.022 165 N CA -0.190 52.863 53.050 0.006 0.000 0.935 165 N CB 1.164 39.660 38.487 0.015 0.000 1.147 165 N HN 0.356 nan 8.380 nan 0.000 0.512 166 L N 1.355 122.568 121.223 -0.016 0.000 2.559 166 L HA 0.044 4.384 4.340 0.000 0.000 0.282 166 L C 1.374 178.208 176.870 -0.060 0.000 1.232 166 L CA 0.377 55.196 54.840 -0.036 0.000 0.885 166 L CB 0.353 42.389 42.059 -0.038 0.000 1.131 166 L HN 0.275 nan 8.230 nan 0.000 0.498 167 R N 2.408 122.859 120.500 -0.082 0.000 2.265 167 R HA 0.379 4.719 4.340 0.000 0.000 0.314 167 R C -0.999 175.159 176.300 -0.235 0.000 1.053 167 R CA -0.596 55.435 56.100 -0.114 0.000 0.931 167 R CB 1.099 31.347 30.300 -0.086 0.000 1.024 167 R HN 0.441 nan 8.270 nan 0.000 0.457 168 V N 6.184 125.930 119.914 -0.280 0.000 2.461 168 V HA 0.329 4.449 4.120 0.000 0.000 0.275 168 V C 0.509 176.197 176.094 -0.675 0.000 1.047 168 V CA -0.075 61.898 62.300 -0.545 0.000 0.955 168 V CB 1.067 32.530 31.823 -0.600 0.000 0.988 168 V HN 0.819 nan 8.190 nan 0.000 0.471 169 R N 2.883 122.869 120.500 -0.857 0.000 2.930 169 R HA 0.700 5.040 4.340 0.000 0.000 0.257 169 R C -1.109 174.946 176.300 -0.408 0.000 1.107 169 R CA -1.053 54.698 56.100 -0.581 0.000 0.999 169 R CB 1.936 31.880 30.300 -0.594 0.000 1.209 169 R HN 0.640 nan 8.270 nan 0.000 0.486 170 E N 0.733 120.999 120.200 0.109 0.000 2.145 170 E HA 0.137 4.487 4.350 0.000 0.000 0.262 170 E C -1.443 175.354 176.600 0.329 0.000 0.883 170 E CA -0.531 56.064 56.400 0.325 0.000 0.748 170 E CB 0.604 30.600 29.700 0.493 0.000 1.140 170 E HN 0.462 nan 8.360 nan 0.000 0.417 171 H N 5.689 124.961 119.070 0.337 0.000 2.848 171 H HA 0.132 4.688 4.556 0.000 0.000 0.341 171 H C -1.392 174.024 175.328 0.146 0.000 1.060 171 H CA -1.084 55.110 56.048 0.244 0.000 1.444 171 H CB 1.226 31.042 29.762 0.090 0.000 1.446 171 H HN 0.485 nan 8.280 nan 0.000 0.583 172 P HA -0.179 nan 4.420 nan 0.000 0.219 172 P C 0.679 178.044 177.300 0.109 0.000 1.146 172 P CA 1.431 64.518 63.100 -0.021 0.000 0.808 172 P CB 0.579 32.211 31.700 -0.114 0.000 0.779 173 L N -2.392 119.010 121.223 0.299 0.000 2.730 173 L HA 0.202 4.542 4.340 0.000 0.000 0.236 173 L C 2.179 179.169 176.870 0.199 0.000 1.061 173 L CA 0.154 55.139 54.840 0.242 0.000 0.898 173 L CB -0.128 42.052 42.059 0.201 0.000 1.270 173 L HN -0.232 nan 8.230 nan 0.000 0.500 174 L N 0.133 121.497 121.223 0.234 0.000 2.628 174 L HA 0.407 4.748 4.340 0.000 0.000 0.229 174 L C 0.913 177.809 176.870 0.043 0.000 1.137 174 L CA 0.166 54.988 54.840 -0.030 0.000 0.909 174 L CB -0.383 41.442 42.059 -0.390 0.000 1.137 174 L HN 0.327 nan 8.230 nan 0.000 0.470 175 G N 0.946 109.844 108.800 0.163 0.000 2.660 175 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 175 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 175 G C -2.903 172.129 174.900 0.220 0.000 1.328 175 G CA -0.880 44.317 45.100 0.162 0.000 0.884 175 G HN 0.003 nan 8.290 nan 0.000 0.531 176 P HA 0.503 nan 4.420 nan 0.000 0.275 176 P C -0.998 176.311 177.300 0.015 0.000 1.228 176 P CA 0.432 63.497 63.100 -0.059 0.000 0.786 176 P CB 0.708 32.211 31.700 -0.328 0.000 0.927 177 Y N -0.742 119.405 120.300 -0.255 0.000 2.624 177 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 177 Y C -1.644 174.131 175.900 -0.209 0.000 1.155 177 Y CA -1.572 56.420 58.100 -0.181 0.000 1.046 177 Y CB 0.373 38.777 38.460 -0.094 0.000 1.316 177 Y HN 0.053 nan 8.280 nan 0.000 0.457 178 V N 2.465 122.304 119.914 -0.126 0.000 2.364 178 V HA 0.222 4.342 4.120 0.000 0.000 0.272 178 V C 0.109 176.162 176.094 -0.069 0.000 1.036 178 V CA -0.619 61.565 62.300 -0.193 0.000 0.880 178 V CB 0.918 32.684 31.823 -0.095 0.000 0.991 178 V HN 0.829 nan 8.190 nan 0.000 0.460 179 E N 4.524 124.608 120.200 -0.194 0.000 2.417 179 E HA 0.001 4.351 4.350 0.000 0.000 0.261 179 E C 0.164 176.788 176.600 0.040 0.000 1.000 179 E CA 0.115 56.518 56.400 0.005 0.000 0.919 179 E CB 0.209 29.869 29.700 -0.067 0.000 0.955 179 E HN 0.774 nan 8.360 nan 0.000 0.455 180 D N 1.865 122.319 120.400 0.090 0.000 3.059 180 D HA -0.240 4.401 4.640 0.000 0.000 0.220 180 D C -0.183 176.137 176.300 0.032 0.000 1.169 180 D CA 0.517 54.547 54.000 0.051 0.000 0.902 180 D CB -1.084 39.735 40.800 0.032 0.000 1.116 180 D HN 0.298 nan 8.370 nan 0.000 0.417 181 L N 1.600 122.844 121.223 0.035 0.000 2.455 181 L HA 0.177 4.517 4.340 0.000 0.000 0.272 181 L C 0.819 177.700 176.870 0.018 0.000 1.174 181 L CA -0.160 54.691 54.840 0.019 0.000 0.869 181 L CB 0.926 42.995 42.059 0.016 0.000 1.130 181 L HN 0.114 nan 8.230 nan 0.000 0.474 182 S N 4.509 120.217 115.700 0.013 0.000 2.562 182 S HA 0.248 4.718 4.470 0.000 0.000 0.281 182 S C -0.151 174.450 174.600 0.002 0.000 1.333 182 S CA -0.542 57.664 58.200 0.009 0.000 1.052 182 S CB 0.482 63.688 63.200 0.011 0.000 0.884 182 S HN 0.715 nan 8.310 nan 0.000 0.506 183 K N 3.260 123.659 120.400 -0.002 0.000 2.559 183 K HA 0.439 4.759 4.320 0.000 0.000 0.249 183 K C -1.422 175.174 176.600 -0.006 0.000 0.958 183 K CA -0.539 55.740 56.287 -0.013 0.000 0.901 183 K CB 0.520 33.011 32.500 -0.015 0.000 1.124 183 K HN 0.774 nan 8.250 nan 0.000 0.437 184 L N 3.253 124.472 121.223 -0.007 0.000 2.295 184 L HA 0.579 4.919 4.340 0.000 0.000 0.285 184 L C 0.250 177.132 176.870 0.020 0.000 1.035 184 L CA -1.107 53.737 54.840 0.007 0.000 0.806 184 L CB 1.740 43.806 42.059 0.010 0.000 1.214 184 L HN 0.627 nan 8.230 nan 0.000 0.426 185 A N 3.434 126.272 122.820 0.030 0.000 2.409 185 A HA 0.591 4.911 4.320 0.000 0.000 0.262 185 A C -0.143 177.483 177.584 0.069 0.000 1.113 185 A CA -0.362 51.707 52.037 0.054 0.000 0.790 185 A CB 0.456 19.484 19.000 0.048 0.000 1.046 185 A HN 0.600 nan 8.150 nan 0.000 0.496 186 V N 0.632 120.619 119.914 0.122 0.000 2.709 186 V HA 0.772 4.892 4.120 0.000 0.000 0.308 186 V C 0.297 176.527 176.094 0.226 0.000 1.062 186 V CA 0.175 62.553 62.300 0.132 0.000 0.901 186 V CB 1.247 33.161 31.823 0.153 0.000 1.003 186 V HN 1.097 nan 8.190 nan 0.000 0.425 187 T N -1.027 113.586 114.554 0.098 0.000 3.132 187 T HA 0.486 4.836 4.350 0.000 0.000 0.274 187 T C 0.440 175.096 174.700 -0.074 0.000 1.011 187 T CA 0.391 62.585 62.100 0.156 0.000 0.899 187 T CB -0.418 68.513 68.868 0.104 0.000 1.089 187 T HN 1.599 nan 8.240 nan 0.000 0.543 188 S N -0.439 114.906 115.700 -0.590 0.000 2.565 188 S HA 0.445 4.915 4.470 0.000 0.000 0.269 188 S C 0.057 173.859 174.600 -1.329 0.000 1.153 188 S CA -0.847 56.815 58.200 -0.896 0.000 0.835 188 S CB 0.992 63.977 63.200 -0.358 0.000 1.122 188 S HN 0.048 nan 8.310 nan 0.000 0.462 189 Y N 2.439 122.073 120.300 -1.110 0.000 2.242 189 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 189 Y C 1.864 177.575 175.900 -0.314 0.000 1.137 189 Y CA 2.118 59.867 58.100 -0.586 0.000 1.181 189 Y CB -0.639 37.697 38.460 -0.206 0.000 0.989 189 Y HN 0.748 nan 8.280 nan 0.000 0.527 190 N N 0.772 119.173 118.700 -0.498 0.000 2.104 190 N HA -0.193 4.547 4.740 0.000 0.000 0.190 190 N C 1.349 176.626 175.510 -0.389 0.000 1.024 190 N CA 1.735 54.513 53.050 -0.454 0.000 0.853 190 N CB -0.486 37.861 38.487 -0.233 0.000 1.008 190 N HN 0.479 nan 8.380 nan 0.000 0.424 191 D N 0.965 121.171 120.400 -0.323 0.000 2.117 191 D HA -0.069 4.571 4.640 0.000 0.000 0.198 191 D C 2.064 178.256 176.300 -0.180 0.000 0.982 191 D CA 0.307 54.179 54.000 -0.213 0.000 0.828 191 D CB -0.230 40.469 40.800 -0.168 0.000 0.967 191 D HN 0.263 nan 8.370 nan 0.000 0.464 192 I N 0.503 120.945 120.570 -0.213 0.000 2.315 192 I HA -0.305 3.865 4.170 0.000 0.000 0.248 192 I C 2.294 178.352 176.117 -0.099 0.000 1.117 192 I CA 1.051 62.323 61.300 -0.047 0.000 1.404 192 I CB 0.169 38.257 38.000 0.146 0.000 1.071 192 I HN -0.113 nan 8.210 nan 0.000 0.419 193 Q N 0.957 120.546 119.800 -0.352 0.000 2.124 193 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 193 Q C 1.665 177.559 176.000 -0.177 0.000 0.977 193 Q CA 1.992 57.585 55.803 -0.349 0.000 0.850 193 Q CB -0.236 28.100 28.738 -0.670 0.000 0.901 193 Q HN 0.445 nan 8.270 nan 0.000 0.429 194 D N -0.453 119.845 120.400 -0.169 0.000 2.144 194 D HA -0.133 4.507 4.640 0.000 0.000 0.199 194 D C 1.799 178.086 176.300 -0.021 0.000 0.984 194 D CA 0.964 54.910 54.000 -0.090 0.000 0.834 194 D CB -0.097 40.648 40.800 -0.092 0.000 0.955 194 D HN 0.303 nan 8.370 nan 0.000 0.465 195 L N 0.027 121.253 121.223 0.005 0.000 2.093 195 L HA -0.078 4.262 4.340 0.000 0.000 0.208 195 L C 2.530 179.498 176.870 0.164 0.000 1.085 195 L CA 0.597 55.484 54.840 0.079 0.000 0.755 195 L CB -0.233 41.878 42.059 0.086 0.000 0.904 195 L HN 0.048 nan 8.230 nan 0.000 0.435 196 M N -0.192 119.491 119.600 0.139 0.000 2.086 196 M HA -0.236 4.244 4.480 0.000 0.000 0.261 196 M C 1.722 178.117 176.300 0.158 0.000 1.067 196 M CA 1.870 57.261 55.300 0.153 0.000 1.116 196 M CB -0.121 32.456 32.600 -0.039 0.000 1.348 196 M HN 0.201 nan 8.290 nan 0.000 0.407 197 D N 0.166 120.603 120.400 0.061 0.000 2.097 197 D HA -0.145 4.495 4.640 0.000 0.000 0.195 197 D C 2.155 178.490 176.300 0.059 0.000 0.989 197 D CA 2.036 56.059 54.000 0.040 0.000 0.827 197 D CB -0.485 40.311 40.800 -0.007 0.000 0.966 197 D HN 0.507 nan 8.370 nan 0.000 0.456 198 S N 0.021 115.757 115.700 0.059 0.000 2.402 198 S HA -0.056 4.414 4.470 0.000 0.000 0.229 198 S C 2.232 176.869 174.600 0.062 0.000 1.021 198 S CA 1.288 59.515 58.200 0.045 0.000 0.974 198 S CB -0.832 62.389 63.200 0.035 0.000 0.800 198 S HN 0.262 nan 8.310 nan 0.000 0.484 199 G N 2.580 111.465 108.800 0.143 0.000 2.421 199 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 199 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 199 G C 1.471 176.381 174.900 0.017 0.000 1.171 199 G CA 0.831 46.005 45.100 0.123 0.000 0.775 199 G HN 0.543 nan 8.290 nan 0.000 0.543 200 N N 0.686 119.474 118.700 0.147 0.000 2.272 200 N HA -0.056 4.684 4.740 0.000 0.000 0.185 200 N C 1.959 177.473 175.510 0.006 0.000 1.014 200 N CA 0.700 53.797 53.050 0.079 0.000 0.870 200 N CB -0.155 38.394 38.487 0.105 0.000 0.975 200 N HN 0.358 nan 8.380 nan 0.000 0.433 201 K N 0.138 120.542 120.400 0.006 0.000 2.366 201 K HA 0.153 4.473 4.320 0.000 0.000 0.198 201 K C 1.174 177.752 176.600 -0.037 0.000 1.044 201 K CA 0.423 56.702 56.287 -0.014 0.000 0.973 201 K CB 0.246 32.742 32.500 -0.006 0.000 0.767 201 K HN 0.096 nan 8.250 nan 0.000 0.475 202 A N 1.181 123.968 122.820 -0.055 0.000 2.308 202 A HA 0.092 4.412 4.320 0.000 0.000 0.217 202 A C 0.362 177.882 177.584 -0.107 0.000 1.216 202 A CA -0.155 51.837 52.037 -0.075 0.000 0.864 202 A CB 0.098 19.054 19.000 -0.074 0.000 0.902 202 A HN 0.087 nan 8.150 nan 0.000 0.499 203 R N 0.572 121.001 120.500 -0.117 0.000 2.594 203 R HA 0.304 4.644 4.340 0.000 0.000 0.272 203 R C -0.355 175.857 176.300 -0.148 0.000 1.074 203 R CA -0.057 55.960 56.100 -0.138 0.000 1.105 203 R CB 0.267 30.494 30.300 -0.122 0.000 1.008 203 R HN 0.176 nan 8.270 nan 0.000 0.472 204 T N 2.236 116.664 114.554 -0.210 0.000 2.928 204 T HA 0.171 4.521 4.350 0.000 0.000 0.305 204 T C 0.381 174.933 174.700 -0.247 0.000 1.035 204 T CA -0.418 61.505 62.100 -0.294 0.000 1.145 204 T CB 0.511 69.025 68.868 -0.591 0.000 0.963 204 T HN 0.421 nan 8.240 nan 0.000 0.545 205 V N -0.024 119.774 119.914 -0.194 0.000 2.994 205 V HA 0.999 5.119 4.120 0.000 0.000 0.318 205 V C -0.330 175.690 176.094 -0.123 0.000 1.085 205 V CA -1.482 60.739 62.300 -0.132 0.000 0.998 205 V CB 1.638 33.410 31.823 -0.085 0.000 1.063 205 V HN 1.025 nan 8.190 nan 0.000 0.447 206 A N 1.354 124.129 122.820 -0.076 0.000 2.359 206 A HA 0.861 5.181 4.320 0.000 0.000 0.303 206 A C 0.883 178.453 177.584 -0.024 0.000 1.066 206 A CA -0.167 51.844 52.037 -0.043 0.000 0.730 206 A CB 1.495 20.483 19.000 -0.021 0.000 1.211 206 A HN 2.029 nan 8.150 nan 0.000 0.439 207 A N 1.980 124.791 122.820 -0.015 0.000 1.917 207 A HA -0.109 4.211 4.320 0.000 0.000 0.219 207 A C 1.997 179.578 177.584 -0.005 0.000 1.182 207 A CA 2.815 54.846 52.037 -0.010 0.000 0.633 207 A CB -0.989 18.008 19.000 -0.004 0.000 0.819 207 A HN 0.817 nan 8.150 nan 0.000 0.448 208 T N -0.577 113.977 114.554 0.001 0.000 2.897 208 T HA -0.117 4.233 4.350 0.000 0.000 0.271 208 T C 1.266 175.966 174.700 0.000 0.000 1.084 208 T CA 1.692 63.794 62.100 0.004 0.000 1.123 208 T CB -0.418 68.458 68.868 0.012 0.000 0.865 208 T HN 0.636 nan 8.240 nan 0.000 0.496 209 N N 0.116 118.812 118.700 -0.005 0.000 2.321 209 N HA 0.199 4.939 4.740 0.000 0.000 0.242 209 N C -0.348 175.155 175.510 -0.010 0.000 1.141 209 N CA -0.148 52.897 53.050 -0.008 0.000 0.864 209 N CB 0.047 38.526 38.487 -0.014 0.000 1.100 209 N HN -0.120 nan 8.380 nan 0.000 0.510 210 M N 0.650 120.245 119.600 -0.009 0.000 2.427 210 M HA -0.255 4.225 4.480 0.000 0.000 0.204 210 M C -0.181 176.111 176.300 -0.014 0.000 0.413 210 M CA 0.173 55.467 55.300 -0.009 0.000 0.507 210 M CB -2.251 30.344 32.600 -0.008 0.000 1.823 210 M HN 0.350 nan 8.290 nan 0.000 0.859 211 N N -0.826 117.863 118.700 -0.018 0.000 2.708 211 N HA -0.181 4.559 4.740 0.000 0.000 0.251 211 N C 0.075 175.567 175.510 -0.030 0.000 1.123 211 N CA 1.290 54.325 53.050 -0.025 0.000 0.739 211 N CB -0.266 38.207 38.487 -0.022 0.000 1.113 211 N HN 0.631 nan 8.380 nan 0.000 0.561 212 E N 0.207 120.391 120.200 -0.027 0.000 2.312 212 E HA 0.247 4.597 4.350 0.000 0.000 0.259 212 E C 0.375 176.950 176.600 -0.042 0.000 1.122 212 E CA -0.215 56.169 56.400 -0.028 0.000 0.922 212 E CB 0.495 30.184 29.700 -0.018 0.000 1.109 212 E HN 0.025 nan 8.360 nan 0.000 0.442 213 T N 1.294 115.822 114.554 -0.043 0.000 2.867 213 T HA -0.073 4.277 4.350 0.000 0.000 0.290 213 T C 0.590 175.251 174.700 -0.065 0.000 1.025 213 T CA 0.500 62.562 62.100 -0.062 0.000 1.146 213 T CB 0.150 68.991 68.868 -0.046 0.000 1.024 213 T HN 0.330 nan 8.240 nan 0.000 0.519 214 S N 2.172 117.811 115.700 -0.102 0.000 2.546 214 S HA 0.034 4.504 4.470 0.000 0.000 0.290 214 S C 1.632 176.205 174.600 -0.044 0.000 1.290 214 S CA -0.214 57.940 58.200 -0.078 0.000 1.069 214 S CB 0.203 63.316 63.200 -0.145 0.000 0.846 214 S HN 0.835 nan 8.310 nan 0.000 0.495 215 S N 4.668 120.356 115.700 -0.021 0.000 2.547 215 S HA 0.052 4.522 4.470 0.000 0.000 0.235 215 S C 1.149 175.721 174.600 -0.047 0.000 0.980 215 S CA 0.150 58.332 58.200 -0.031 0.000 0.941 215 S CB -0.082 63.105 63.200 -0.022 0.000 0.763 215 S HN 0.676 nan 8.310 nan 0.000 0.532 216 R N 1.993 122.493 120.500 -0.001 0.000 2.393 216 R HA 0.335 4.675 4.340 0.000 0.000 0.244 216 R C 0.409 176.684 176.300 -0.041 0.000 0.920 216 R CA -0.103 55.990 56.100 -0.012 0.000 1.076 216 R CB -0.475 29.875 30.300 0.084 0.000 1.119 216 R HN 0.624 nan 8.270 nan 0.000 0.524 217 S N 0.295 115.967 115.700 -0.046 0.000 2.565 217 S HA 0.454 4.924 4.470 0.000 0.000 0.290 217 S C -0.297 174.173 174.600 -0.217 0.000 1.150 217 S CA -0.745 57.432 58.200 -0.039 0.000 1.058 217 S CB 1.663 64.860 63.200 -0.005 0.000 1.032 217 S HN 0.190 nan 8.310 nan 0.000 0.510 218 H N 0.812 119.939 119.070 0.095 0.000 2.457 218 H HA 0.663 5.219 4.556 0.000 0.000 0.335 218 H C -0.331 175.047 175.328 0.083 0.000 1.115 218 H CA -0.515 55.583 56.048 0.082 0.000 1.219 218 H CB 1.759 31.566 29.762 0.075 0.000 1.471 218 H HN 0.902 nan 8.280 nan 0.000 0.491 219 A N 3.246 126.200 122.820 0.223 0.000 2.318 219 A HA 0.510 4.830 4.320 0.000 0.000 0.317 219 A C -0.530 177.244 177.584 0.317 0.000 1.159 219 A CA -0.639 51.532 52.037 0.224 0.000 0.799 219 A CB 0.771 19.909 19.000 0.229 0.000 1.194 219 A HN 0.418 nan 8.150 nan 0.000 0.479 220 V N 3.005 123.116 119.914 0.328 0.000 2.378 220 V HA 0.368 4.488 4.120 0.000 0.000 0.288 220 V C -0.945 175.407 176.094 0.430 0.000 1.016 220 V CA -0.261 62.227 62.300 0.314 0.000 0.840 220 V CB 1.011 32.942 31.823 0.180 0.000 0.994 220 V HN 0.785 nan 8.190 nan 0.000 0.431 221 F N 5.340 125.396 119.950 0.176 0.000 2.361 221 F HA 0.525 5.052 4.527 0.000 0.000 0.364 221 F C 0.294 176.100 175.800 0.009 0.000 1.117 221 F CA -0.150 57.843 58.000 -0.011 0.000 1.071 221 F CB 0.763 39.592 39.000 -0.286 0.000 1.188 221 F HN 0.517 nan 8.300 nan 0.000 0.464 222 N N 6.617 125.126 118.700 -0.318 0.000 2.362 222 N HA 0.596 5.336 4.740 0.000 0.000 0.298 222 N C -1.321 174.001 175.510 -0.314 0.000 1.048 222 N CA -0.756 52.179 53.050 -0.193 0.000 0.858 222 N CB 2.104 40.539 38.487 -0.085 0.000 1.218 222 N HN 0.436 nan 8.380 nan 0.000 0.488 223 I N 2.652 123.150 120.570 -0.119 0.000 2.465 223 I HA 0.363 4.533 4.170 0.000 0.000 0.291 223 I C -0.759 175.355 176.117 -0.006 0.000 1.014 223 I CA -0.771 60.482 61.300 -0.078 0.000 1.093 223 I CB 1.840 39.839 38.000 -0.002 0.000 1.267 223 I HN 0.337 nan 8.210 nan 0.000 0.431 224 I N 6.555 127.128 120.570 0.004 0.000 2.330 224 I HA 0.207 4.377 4.170 0.000 0.000 0.286 224 I C -0.587 175.595 176.117 0.109 0.000 1.025 224 I CA -0.392 60.929 61.300 0.036 0.000 1.197 224 I CB 0.685 38.687 38.000 0.003 0.000 1.358 224 I HN 0.337 nan 8.210 nan 0.000 0.467 225 F N 6.503 126.400 119.950 -0.088 0.000 2.371 225 F HA 0.454 4.981 4.527 0.000 0.000 0.363 225 F C 0.125 175.868 175.800 -0.095 0.000 1.122 225 F CA -0.627 57.300 58.000 -0.123 0.000 1.129 225 F CB 0.867 39.744 39.000 -0.205 0.000 1.173 225 F HN 0.286 nan 8.300 nan 0.000 0.489 226 T N 6.560 121.015 114.554 -0.166 0.000 2.771 226 T HA 0.362 4.712 4.350 0.000 0.000 0.281 226 T C -0.498 173.960 174.700 -0.402 0.000 0.982 226 T CA -0.536 61.393 62.100 -0.285 0.000 0.978 226 T CB 1.087 69.887 68.868 -0.114 0.000 0.930 226 T HN 0.514 nan 8.240 nan 0.000 0.447 227 Q N 2.451 121.967 119.800 -0.473 0.000 2.322 227 Q HA 0.426 4.766 4.340 0.000 0.000 0.265 227 Q C -0.611 175.202 176.000 -0.312 0.000 0.985 227 Q CA -0.729 54.819 55.803 -0.424 0.000 0.849 227 Q CB 2.104 30.605 28.738 -0.395 0.000 1.274 227 Q HN 0.409 nan 8.270 nan 0.000 0.449 228 K N 2.549 122.746 120.400 -0.337 0.000 2.394 228 K HA 0.412 4.732 4.320 0.000 0.000 0.260 228 K C -0.774 175.705 176.600 -0.202 0.000 0.967 228 K CA -0.621 55.536 56.287 -0.217 0.000 0.855 228 K CB 2.115 34.515 32.500 -0.167 0.000 1.101 228 K HN 0.364 nan 8.250 nan 0.000 0.433 229 R N 3.334 123.761 120.500 -0.122 0.000 2.288 229 R HA 0.166 4.506 4.340 0.000 0.000 0.326 229 R C -0.587 175.715 176.300 0.003 0.000 0.959 229 R CA -0.427 55.629 56.100 -0.073 0.000 0.834 229 R CB 0.523 30.780 30.300 -0.071 0.000 1.157 229 R HN 0.662 nan 8.270 nan 0.000 0.470 230 H N 2.359 121.380 119.070 -0.081 0.000 2.509 230 H HA 0.289 4.845 4.556 0.000 0.000 0.359 230 H C -1.057 174.246 175.328 -0.042 0.000 1.253 230 H CA -0.210 55.803 56.048 -0.058 0.000 1.373 230 H CB 1.589 31.321 29.762 -0.051 0.000 1.555 230 H HN 0.592 nan 8.280 nan 0.000 0.586 231 D N 0.533 120.457 120.400 -0.793 0.000 2.726 231 D HA 0.173 4.813 4.640 0.000 0.000 0.203 231 D C -1.245 174.596 176.300 -0.765 0.000 1.297 231 D CA -0.413 53.231 54.000 -0.593 0.000 0.863 231 D CB 1.456 42.106 40.800 -0.250 0.000 1.669 231 D HN 0.752 nan 8.370 nan 0.000 0.561 232 A N 3.540 126.060 122.820 -0.499 0.000 2.438 232 A HA 0.483 4.803 4.320 0.000 0.000 0.280 232 A C 0.886 178.389 177.584 -0.136 0.000 1.160 232 A CA 0.996 52.914 52.037 -0.198 0.000 0.821 232 A CB 0.023 19.015 19.000 -0.013 0.000 1.101 232 A HN 0.680 nan 8.150 nan 0.000 0.515 233 E N 0.482 120.616 120.200 -0.111 0.000 2.673 233 E HA -0.065 4.286 4.350 0.000 0.000 0.290 233 E C 0.636 177.205 176.600 -0.051 0.000 1.090 233 E CA 0.325 56.679 56.400 -0.076 0.000 2.132 233 E CB -0.286 29.355 29.700 -0.098 0.000 2.151 233 E HN 0.269 nan 8.360 nan 0.000 1.119 234 T N -0.053 114.467 114.554 -0.058 0.000 3.037 234 T HA 0.229 4.580 4.350 0.000 0.000 0.252 234 T C 0.708 175.394 174.700 -0.023 0.000 1.073 234 T CA 0.540 62.620 62.100 -0.035 0.000 1.091 234 T CB -0.147 68.700 68.868 -0.035 0.000 0.935 234 T HN 0.439 nan 8.240 nan 0.000 0.488 235 N N 0.955 119.631 118.700 -0.040 0.000 2.937 235 N HA -0.115 4.625 4.740 0.000 0.000 0.248 235 N C -0.466 175.070 175.510 0.043 0.000 1.069 235 N CA 0.209 53.270 53.050 0.018 0.000 0.822 235 N CB -0.891 37.632 38.487 0.061 0.000 1.122 235 N HN 0.455 nan 8.380 nan 0.000 0.554 236 I N -0.342 120.226 120.570 -0.004 0.000 2.365 236 I HA 0.358 4.528 4.170 0.000 0.000 0.291 236 I C 0.551 176.679 176.117 0.018 0.000 1.004 236 I CA -0.014 61.290 61.300 0.007 0.000 1.311 236 I CB 1.221 39.212 38.000 -0.015 0.000 1.401 236 I HN -0.191 nan 8.210 nan 0.000 0.491 237 T N 5.243 119.823 114.554 0.044 0.000 2.845 237 T HA 0.402 4.752 4.350 0.000 0.000 0.288 237 T C 0.593 175.284 174.700 -0.015 0.000 0.980 237 T CA -0.243 61.880 62.100 0.038 0.000 1.071 237 T CB 1.118 70.010 68.868 0.041 0.000 0.941 237 T HN 0.835 nan 8.240 nan 0.000 0.487 238 T N 1.284 115.817 114.554 -0.035 0.000 2.928 238 T HA 0.633 4.983 4.350 0.000 0.000 0.284 238 T C -0.384 174.270 174.700 -0.076 0.000 1.008 238 T CA -0.952 61.115 62.100 -0.054 0.000 1.057 238 T CB 1.663 70.497 68.868 -0.056 0.000 1.018 238 T HN 0.554 nan 8.240 nan 0.000 0.493 239 E N 0.377 120.527 120.200 -0.083 0.000 2.248 239 E HA 0.447 4.797 4.350 0.000 0.000 0.267 239 E C -1.205 175.322 176.600 -0.121 0.000 0.877 239 E CA -0.824 55.511 56.400 -0.109 0.000 0.759 239 E CB 1.446 31.088 29.700 -0.096 0.000 1.182 239 E HN 0.543 nan 8.360 nan 0.000 0.418 240 K N 2.680 122.982 120.400 -0.163 0.000 2.463 240 K HA 0.431 4.751 4.320 0.000 0.000 0.255 240 K C -1.568 174.900 176.600 -0.220 0.000 0.942 240 K CA -0.685 55.496 56.287 -0.177 0.000 0.814 240 K CB 1.928 34.313 32.500 -0.191 0.000 1.122 240 K HN 0.218 nan 8.250 nan 0.000 0.425 241 V N 2.587 122.403 119.914 -0.164 0.000 2.409 241 V HA 0.347 4.467 4.120 0.000 0.000 0.291 241 V C -0.619 175.416 176.094 -0.097 0.000 1.020 241 V CA -0.652 61.560 62.300 -0.146 0.000 0.848 241 V CB 1.751 33.515 31.823 -0.098 0.000 0.990 241 V HN 0.719 nan 8.190 nan 0.000 0.430 242 S N 4.272 119.927 115.700 -0.076 0.000 2.482 242 S HA 0.560 5.030 4.470 0.000 0.000 0.303 242 S C -0.524 174.110 174.600 0.058 0.000 1.091 242 S CA -0.792 57.416 58.200 0.014 0.000 1.057 242 S CB 1.692 64.925 63.200 0.056 0.000 1.031 242 S HN 0.724 nan 8.310 nan 0.000 0.485 243 K N 3.150 123.587 120.400 0.061 0.000 2.235 243 K HA 0.532 4.852 4.320 0.000 0.000 0.266 243 K C -1.303 175.348 176.600 0.085 0.000 0.980 243 K CA -0.476 55.845 56.287 0.057 0.000 0.849 243 K CB 0.470 32.990 32.500 0.033 0.000 1.098 243 K HN 0.594 nan 8.250 nan 0.000 0.445 244 I N 3.130 123.751 120.570 0.086 0.000 2.330 244 I HA 0.178 4.348 4.170 0.000 0.000 0.289 244 I C -0.559 175.626 176.117 0.113 0.000 1.001 244 I CA -0.609 60.758 61.300 0.111 0.000 1.193 244 I CB 1.972 40.040 38.000 0.113 0.000 1.345 244 I HN 0.496 nan 8.210 nan 0.000 0.461 245 S N 7.576 123.355 115.700 0.132 0.000 2.530 245 S HA 0.586 5.056 4.470 0.000 0.000 0.322 245 S C -0.378 174.336 174.600 0.189 0.000 1.085 245 S CA -0.571 57.716 58.200 0.145 0.000 1.096 245 S CB 0.878 64.150 63.200 0.119 0.000 0.988 245 S HN 0.371 nan 8.310 nan 0.000 0.466 246 L N 3.811 125.172 121.223 0.231 0.000 2.294 246 L HA 0.599 4.939 4.340 0.000 0.000 0.283 246 L C -0.806 176.208 176.870 0.239 0.000 1.015 246 L CA -0.796 54.177 54.840 0.222 0.000 0.831 246 L CB 1.251 43.428 42.059 0.197 0.000 1.217 246 L HN 0.295 nan 8.230 nan 0.000 0.420 247 V N 1.468 121.529 119.914 0.245 0.000 2.459 247 V HA 0.341 4.462 4.120 0.000 0.000 0.295 247 V C -0.662 175.587 176.094 0.259 0.000 1.029 247 V CA -0.458 61.999 62.300 0.262 0.000 0.874 247 V CB 2.117 34.101 31.823 0.268 0.000 0.985 247 V HN 0.611 nan 8.190 nan 0.000 0.438 248 D N 4.452 124.996 120.400 0.240 0.000 2.464 248 D HA 0.440 5.080 4.640 0.000 0.000 0.243 248 D C -0.324 176.107 176.300 0.217 0.000 1.104 248 D CA -0.253 53.868 54.000 0.202 0.000 0.883 248 D CB 0.789 41.686 40.800 0.161 0.000 1.050 248 D HN 0.383 nan 8.370 nan 0.000 0.524 249 L N 1.711 123.082 121.223 0.246 0.000 2.453 249 L HA 0.544 4.884 4.340 0.000 0.000 0.261 249 L C 1.245 178.182 176.870 0.111 0.000 1.179 249 L CA -0.902 54.125 54.840 0.311 0.000 0.813 249 L CB 0.704 42.958 42.059 0.324 0.000 1.110 249 L HN 0.377 nan 8.230 nan 0.000 0.466 250 A N 0.838 123.635 122.820 -0.039 0.000 2.346 250 A HA 0.462 4.782 4.320 0.000 0.000 0.252 250 A C 0.553 178.066 177.584 -0.118 0.000 1.089 250 A CA 0.080 51.983 52.037 -0.224 0.000 0.797 250 A CB -0.016 18.668 19.000 -0.526 0.000 1.047 250 A HN 0.803 nan 8.150 nan 0.000 0.494 251 G N 0.009 108.739 108.800 -0.116 0.000 2.313 251 G HA2 0.338 4.298 3.960 0.000 0.000 0.250 251 G HA3 0.338 4.298 3.960 0.000 0.000 0.250 251 G C 1.022 175.832 174.900 -0.149 0.000 1.281 251 G CA 0.420 45.443 45.100 -0.128 0.000 0.917 251 G HN 1.400 nan 8.290 nan 0.000 0.501 252 S N 0.897 116.439 115.700 -0.263 0.000 2.547 252 S HA 0.084 4.554 4.470 0.000 0.000 0.235 252 S C 0.699 175.235 174.600 -0.108 0.000 0.980 252 S CA 0.805 58.849 58.200 -0.260 0.000 0.941 252 S CB -0.045 62.824 63.200 -0.552 0.000 0.763 252 S HN 0.652 nan 8.310 nan 0.000 0.532 270 N N 0.250 118.925 118.700 -0.041 0.000 2.396 270 N HA 0.600 5.340 4.740 0.000 0.000 0.275 270 N C 1.118 176.586 175.510 -0.070 0.000 1.218 270 N CA -0.785 52.236 53.050 -0.048 0.000 0.812 270 N CB 1.057 39.530 38.487 -0.022 0.000 1.592 270 N HN 0.053 nan 8.380 nan 0.000 0.480 271 I N 0.474 120.993 120.570 -0.085 0.000 2.163 271 I HA -0.132 4.038 4.170 0.000 0.000 0.243 271 I C 0.680 176.768 176.117 -0.048 0.000 1.085 271 I CA 1.352 62.587 61.300 -0.108 0.000 1.347 271 I CB -0.939 37.003 38.000 -0.096 0.000 1.044 271 I HN 0.562 nan 8.210 nan 0.000 0.408 272 N N 0.840 119.532 118.700 -0.013 0.000 2.238 272 N HA 0.034 4.774 4.740 0.000 0.000 0.222 272 N C 1.502 177.031 175.510 0.032 0.000 1.133 272 N CA 0.002 53.064 53.050 0.020 0.000 0.854 272 N CB 0.884 39.379 38.487 0.013 0.000 1.041 272 N HN 0.412 nan 8.380 nan 0.000 0.510 273 K N 0.883 121.296 120.400 0.022 0.000 1.991 273 K HA -0.057 4.263 4.320 0.000 0.000 0.212 273 K C 1.756 178.368 176.600 0.019 0.000 1.049 273 K CA 1.408 57.706 56.287 0.017 0.000 0.932 273 K CB 0.149 32.656 32.500 0.011 0.000 0.717 273 K HN -0.092 nan 8.250 nan 0.000 0.441 274 S N 1.157 116.874 115.700 0.029 0.000 2.374 274 S HA -0.160 4.310 4.470 0.000 0.000 0.227 274 S C 1.745 176.325 174.600 -0.034 0.000 1.037 274 S CA 1.192 59.374 58.200 -0.030 0.000 1.024 274 S CB -0.256 62.868 63.200 -0.127 0.000 0.861 274 S HN 0.297 nan 8.310 nan 0.000 0.456 275 L N 0.959 122.214 121.223 0.053 0.000 2.056 275 L HA -0.094 4.246 4.340 0.000 0.000 0.207 275 L C 2.351 179.231 176.870 0.017 0.000 1.078 275 L CA 1.532 56.413 54.840 0.069 0.000 0.749 275 L CB -1.259 40.874 42.059 0.123 0.000 0.901 275 L HN 0.356 nan 8.230 nan 0.000 0.433 276 T N -1.047 113.515 114.554 0.013 0.000 2.857 276 T HA -0.131 4.219 4.350 0.000 0.000 0.266 276 T C 1.753 176.449 174.700 -0.007 0.000 1.048 276 T CA 1.721 63.823 62.100 0.004 0.000 1.139 276 T CB -0.107 68.772 68.868 0.018 0.000 0.874 276 T HN 0.351 nan 8.240 nan 0.000 0.455 277 T N 2.462 117.006 114.554 -0.016 0.000 2.821 277 T HA -0.010 4.340 4.350 0.000 0.000 0.267 277 T C 1.869 176.537 174.700 -0.053 0.000 1.046 277 T CA 0.652 62.731 62.100 -0.035 0.000 1.139 277 T CB -0.398 68.449 68.868 -0.036 0.000 0.871 277 T HN 0.122 nan 8.240 nan 0.000 0.454 278 L N 1.640 122.829 121.223 -0.058 0.000 2.046 278 L HA 0.086 4.426 4.340 0.000 0.000 0.208 278 L C 2.524 179.349 176.870 -0.076 0.000 1.077 278 L CA 1.987 56.778 54.840 -0.082 0.000 0.747 278 L CB -1.192 40.811 42.059 -0.093 0.000 0.896 278 L HN 0.270 nan 8.230 nan 0.000 0.432 279 G N -0.805 107.941 108.800 -0.090 0.000 2.446 279 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 279 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 279 G C 1.712 176.698 174.900 0.143 0.000 1.168 279 G CA 0.860 45.920 45.100 -0.066 0.000 0.771 279 G HN 0.404 nan 8.290 nan 0.000 0.551 280 K N -0.194 120.239 120.400 0.054 0.000 2.097 280 K HA 0.003 4.323 4.320 0.000 0.000 0.206 280 K C 2.606 179.180 176.600 -0.043 0.000 1.049 280 K CA 0.943 57.244 56.287 0.022 0.000 0.933 280 K CB -0.260 32.227 32.500 -0.021 0.000 0.717 280 K HN 0.220 nan 8.250 nan 0.000 0.442 281 V N 1.747 121.606 119.914 -0.092 0.000 2.358 281 V HA -0.234 3.886 4.120 0.000 0.000 0.246 281 V C 2.156 178.204 176.094 -0.077 0.000 1.047 281 V CA 1.532 63.733 62.300 -0.165 0.000 1.035 281 V CB -0.295 31.424 31.823 -0.174 0.000 0.658 281 V HN 0.278 nan 8.190 nan 0.000 0.452 282 I N -0.321 120.249 120.570 -0.001 0.000 2.202 282 I HA -0.211 3.959 4.170 0.000 0.000 0.242 282 I C 2.579 178.730 176.117 0.056 0.000 1.091 282 I CA 1.555 62.888 61.300 0.054 0.000 1.368 282 I CB -0.381 37.684 38.000 0.109 0.000 1.058 282 I HN 0.265 nan 8.210 nan 0.000 0.410 283 S N 0.820 116.565 115.700 0.075 0.000 2.356 283 S HA -0.184 4.286 4.470 0.000 0.000 0.223 283 S C 2.252 176.854 174.600 0.004 0.000 1.032 283 S CA 1.426 59.647 58.200 0.035 0.000 1.005 283 S CB -0.394 62.834 63.200 0.047 0.000 0.867 283 S HN 0.547 nan 8.310 nan 0.000 0.449 284 A N 1.356 124.164 122.820 -0.019 0.000 1.902 284 A HA -0.008 4.312 4.320 0.000 0.000 0.217 284 A C 2.132 179.697 177.584 -0.032 0.000 1.181 284 A CA 1.166 53.179 52.037 -0.039 0.000 0.623 284 A CB -0.716 18.224 19.000 -0.101 0.000 0.818 284 A HN 0.450 nan 8.150 nan 0.000 0.443 285 L N -0.926 120.277 121.223 -0.032 0.000 2.056 285 L HA -0.159 4.181 4.340 0.000 0.000 0.207 285 L C 3.081 179.960 176.870 0.015 0.000 1.078 285 L CA 0.998 55.837 54.840 -0.003 0.000 0.749 285 L CB -0.552 41.519 42.059 0.020 0.000 0.901 285 L HN 0.433 nan 8.230 nan 0.000 0.433 286 A N -0.423 122.408 122.820 0.018 0.000 1.972 286 A HA -0.222 4.098 4.320 0.000 0.000 0.219 286 A C 2.201 179.791 177.584 0.010 0.000 1.169 286 A CA 1.623 53.672 52.037 0.019 0.000 0.635 286 A CB -0.347 18.665 19.000 0.019 0.000 0.810 286 A HN 0.429 nan 8.150 nan 0.000 0.446 287 E N -0.870 119.333 120.200 0.005 0.000 2.028 287 E HA -0.144 4.206 4.350 0.000 0.000 0.190 287 E C 2.059 178.664 176.600 0.008 0.000 0.984 287 E CA 1.134 57.536 56.400 0.004 0.000 0.800 287 E CB -0.226 29.476 29.700 0.003 0.000 0.758 287 E HN 0.699 nan 8.360 nan 0.000 0.448 288 M N 0.839 120.445 119.600 0.010 0.000 2.426 288 M HA -0.139 4.341 4.480 0.000 0.000 0.261 288 M C 0.022 176.332 176.300 0.017 0.000 1.068 288 M CA 1.219 56.528 55.300 0.016 0.000 1.066 288 M CB 0.143 32.753 32.600 0.017 0.000 1.399 288 M HN -0.112 nan 8.290 nan 0.000 0.449 304 I N 2.536 122.762 120.570 -0.573 0.000 2.339 304 I HA 0.314 4.484 4.170 0.000 0.000 0.290 304 I C -2.314 173.143 176.117 -1.101 0.000 0.994 304 I CA -2.056 58.749 61.300 -0.826 0.000 1.191 304 I CB 1.206 38.724 38.000 -0.804 0.000 1.343 304 I HN 0.348 nan 8.210 nan 0.000 0.458 305 P HA 0.098 nan 4.420 nan 0.000 0.231 305 P C 0.363 177.423 177.300 -0.400 0.000 1.756 305 P CA 0.042 62.737 63.100 -0.676 0.000 0.990 305 P CB -0.302 31.139 31.700 -0.431 0.000 1.973 306 Y N 0.771 120.913 120.300 -0.264 0.000 2.163 306 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 306 Y C 2.361 178.161 175.900 -0.166 0.000 1.136 306 Y CA 1.245 59.253 58.100 -0.153 0.000 1.147 306 Y CB -0.474 37.926 38.460 -0.099 0.000 0.987 306 Y HN 0.075 nan 8.280 nan 0.000 0.509 307 R N 0.421 120.841 120.500 -0.133 0.000 2.328 307 R HA -0.102 4.238 4.340 0.000 0.000 0.207 307 R C 0.600 176.768 176.300 -0.220 0.000 1.056 307 R CA 0.909 56.784 56.100 -0.376 0.000 1.016 307 R CB -0.410 29.575 30.300 -0.524 0.000 0.872 307 R HN 0.399 nan 8.270 nan 0.000 0.471 308 D N 0.315 120.641 120.400 -0.123 0.000 2.371 308 D HA -0.048 4.592 4.640 0.000 0.000 0.221 308 D C 0.389 176.677 176.300 -0.020 0.000 0.986 308 D CA 0.632 54.589 54.000 -0.072 0.000 0.899 308 D CB 0.237 40.995 40.800 -0.069 0.000 0.902 308 D HN 0.160 nan 8.370 nan 0.000 0.530 309 S N -2.267 113.446 115.700 0.021 0.000 2.550 309 S HA 0.293 4.763 4.470 0.000 0.000 0.270 309 S C 0.587 175.286 174.600 0.165 0.000 1.145 309 S CA -0.857 57.382 58.200 0.065 0.000 0.852 309 S CB 1.606 64.819 63.200 0.021 0.000 1.119 309 S HN -0.207 nan 8.310 nan 0.000 0.465 310 V N 1.643 121.653 119.914 0.160 0.000 2.515 310 V HA -0.087 4.033 4.120 0.000 0.000 0.250 310 V C 2.260 178.413 176.094 0.098 0.000 1.058 310 V CA 2.062 64.473 62.300 0.185 0.000 1.064 310 V CB -0.824 31.053 31.823 0.091 0.000 0.675 310 V HN 0.818 nan 8.190 nan 0.000 0.461 311 L N 0.909 122.139 121.223 0.013 0.000 1.988 311 L HA -0.153 4.187 4.340 0.000 0.000 0.207 311 L C 2.786 179.653 176.870 -0.005 0.000 1.071 311 L CA 2.894 57.693 54.840 -0.068 0.000 0.744 311 L CB -1.081 40.834 42.059 -0.240 0.000 0.893 311 L HN 0.558 nan 8.230 nan 0.000 0.433 312 T N -3.859 110.716 114.554 0.035 0.000 2.929 312 T HA -0.235 4.115 4.350 0.000 0.000 0.271 312 T C 1.682 176.521 174.700 0.231 0.000 1.085 312 T CA 1.010 63.176 62.100 0.109 0.000 1.125 312 T CB -0.909 68.020 68.868 0.102 0.000 0.874 312 T HN 0.581 nan 8.240 nan 0.000 0.494 313 W N 2.016 123.317 121.300 0.001 0.000 2.408 313 W HA 0.239 4.899 4.660 0.000 0.000 0.311 313 W C 1.821 178.308 176.519 -0.053 0.000 1.190 313 W CA -0.021 57.317 57.345 -0.011 0.000 1.321 313 W CB -0.967 28.485 29.460 -0.013 0.000 1.143 313 W HN 0.249 nan 8.180 nan 0.000 0.501 314 L N 0.370 121.622 121.223 0.049 0.000 2.131 314 L HA -0.175 4.165 4.340 0.000 0.000 0.210 314 L C 2.021 178.869 176.870 -0.037 0.000 1.092 314 L CA 0.946 55.728 54.840 -0.098 0.000 0.759 314 L CB -0.695 41.296 42.059 -0.114 0.000 0.903 314 L HN -0.102 nan 8.230 nan 0.000 0.435 315 L N -0.846 120.371 121.223 -0.011 0.000 2.685 315 L HA 0.075 4.415 4.340 0.000 0.000 0.233 315 L C 2.202 179.038 176.870 -0.057 0.000 1.173 315 L CA -0.123 54.700 54.840 -0.027 0.000 0.961 315 L CB -0.353 41.675 42.059 -0.051 0.000 1.217 315 L HN 0.214 nan 8.230 nan 0.000 0.478 316 R N 1.106 121.532 120.500 -0.122 0.000 2.112 316 R HA -0.211 4.129 4.340 0.000 0.000 0.242 316 R C 1.900 177.993 176.300 -0.345 0.000 1.137 316 R CA 1.752 57.572 56.100 -0.465 0.000 0.944 316 R CB 0.047 30.011 30.300 -0.560 0.000 0.857 316 R HN 0.303 nan 8.270 nan 0.000 0.435 317 E N 0.047 120.142 120.200 -0.174 0.000 2.338 317 E HA -0.129 4.221 4.350 0.000 0.000 0.197 317 E C 1.179 177.765 176.600 -0.024 0.000 1.007 317 E CA 0.986 57.333 56.400 -0.089 0.000 0.849 317 E CB -0.075 29.599 29.700 -0.044 0.000 0.774 317 E HN 0.544 nan 8.360 nan 0.000 0.506 318 N N -0.370 118.327 118.700 -0.006 0.000 2.424 318 N HA 0.032 4.772 4.740 0.000 0.000 0.178 318 N C 0.262 175.818 175.510 0.077 0.000 1.060 318 N CA 0.203 53.282 53.050 0.049 0.000 0.901 318 N CB 0.389 38.916 38.487 0.067 0.000 0.979 318 N HN -0.029 nan 8.380 nan 0.000 0.451 319 L N 0.198 121.461 121.223 0.065 0.000 2.603 319 L HA 0.458 4.798 4.340 0.000 0.000 0.242 319 L C 0.710 177.686 176.870 0.177 0.000 1.169 319 L CA -0.484 54.435 54.840 0.132 0.000 1.029 319 L CB 0.694 42.846 42.059 0.156 0.000 1.361 319 L HN 0.216 nan 8.230 nan 0.000 0.439 320 G N 0.348 109.221 108.800 0.122 0.000 2.278 320 G HA2 -0.195 3.765 3.960 0.000 0.000 0.210 320 G HA3 -0.195 3.765 3.960 0.000 0.000 0.210 320 G C 0.500 175.444 174.900 0.073 0.000 1.000 320 G CA -0.303 44.869 45.100 0.121 0.000 0.635 320 G HN 0.673 nan 8.290 nan 0.000 0.495 321 G N 0.142 108.964 108.800 0.035 0.000 2.531 321 G HA2 0.422 4.382 3.960 0.000 0.000 0.253 321 G HA3 0.422 4.382 3.960 0.000 0.000 0.253 321 G C 0.164 175.072 174.900 0.014 0.000 1.439 321 G CA 0.256 45.361 45.100 0.008 0.000 1.056 321 G HN 0.729 nan 8.290 nan 0.000 0.555 322 N N -0.184 118.524 118.700 0.012 0.000 2.605 322 N HA 0.301 5.041 4.740 0.000 0.000 0.282 322 N C -0.451 175.078 175.510 0.031 0.000 1.206 322 N CA 0.399 53.462 53.050 0.022 0.000 1.074 322 N CB -0.077 38.428 38.487 0.031 0.000 1.434 322 N HN 0.581 nan 8.380 nan 0.000 0.506 323 S N 1.988 117.697 115.700 0.015 0.000 2.586 323 S HA 0.407 4.877 4.470 0.000 0.000 0.277 323 S C -1.746 172.848 174.600 -0.010 0.000 1.131 323 S CA -1.042 57.174 58.200 0.026 0.000 0.848 323 S CB 0.646 63.877 63.200 0.052 0.000 1.091 323 S HN 0.322 nan 8.310 nan 0.000 0.453 324 R N 2.537 123.029 120.500 -0.013 0.000 2.207 324 R HA 0.586 4.926 4.340 0.000 0.000 0.334 324 R C -0.520 175.820 176.300 0.067 0.000 1.013 324 R CA -0.331 55.748 56.100 -0.035 0.000 0.858 324 R CB 0.590 30.829 30.300 -0.102 0.000 1.094 324 R HN 0.740 nan 8.270 nan 0.000 0.457 325 T N 0.708 115.310 114.554 0.079 0.000 2.908 325 T HA 0.796 5.146 4.350 0.000 0.000 0.290 325 T C -0.736 174.025 174.700 0.101 0.000 1.034 325 T CA -0.656 61.522 62.100 0.130 0.000 1.010 325 T CB 2.182 71.161 68.868 0.185 0.000 1.068 325 T HN 0.603 nan 8.240 nan 0.000 0.481 326 A N 2.520 125.382 122.820 0.070 0.000 2.486 326 A HA 0.824 5.144 4.320 0.000 0.000 0.300 326 A C -0.951 176.459 177.584 -0.291 0.000 1.048 326 A CA -0.796 51.220 52.037 -0.036 0.000 0.696 326 A CB 1.687 20.695 19.000 0.013 0.000 1.278 326 A HN 0.866 nan 8.150 nan 0.000 0.405 327 M N 2.653 122.011 119.600 -0.402 0.000 2.383 327 M HA 0.701 5.181 4.480 0.000 0.000 0.325 327 M C -1.930 174.156 176.300 -0.356 0.000 1.092 327 M CA -0.615 54.218 55.300 -0.779 0.000 0.961 327 M CB 1.718 33.865 32.600 -0.754 0.000 1.672 327 M HN 0.399 nan 8.290 nan 0.000 0.438 328 V N 4.256 123.995 119.914 -0.292 0.000 2.376 328 V HA 0.653 4.773 4.120 0.000 0.000 0.287 328 V C -0.254 175.804 176.094 -0.060 0.000 1.015 328 V CA -0.770 61.467 62.300 -0.106 0.000 0.834 328 V CB 1.209 33.015 31.823 -0.028 0.000 1.001 328 V HN 0.936 nan 8.190 nan 0.000 0.428 329 A N 4.241 127.015 122.820 -0.076 0.000 2.260 329 A HA 0.852 5.172 4.320 0.000 0.000 0.308 329 A C 0.411 177.990 177.584 -0.008 0.000 1.254 329 A CA -0.194 51.844 52.037 0.000 0.000 0.874 329 A CB 0.772 19.734 19.000 -0.063 0.000 1.153 329 A HN 1.228 nan 8.150 nan 0.000 0.527 330 A N 3.173 126.012 122.820 0.032 0.000 2.328 330 A HA 0.658 4.978 4.320 0.000 0.000 0.284 330 A C -0.314 177.270 177.584 -0.000 0.000 1.160 330 A CA -0.216 51.829 52.037 0.014 0.000 0.818 330 A CB 0.011 19.024 19.000 0.020 0.000 1.087 330 A HN 0.852 nan 8.150 nan 0.000 0.504 331 L N 2.110 123.328 121.223 -0.008 0.000 2.365 331 L HA 0.504 4.844 4.340 0.000 0.000 0.273 331 L C 0.502 177.368 176.870 -0.007 0.000 1.000 331 L CA -0.624 54.210 54.840 -0.009 0.000 0.819 331 L CB 2.026 44.079 42.059 -0.009 0.000 1.284 331 L HN 0.701 nan 8.230 nan 0.000 0.418 332 S N 3.256 118.960 115.700 0.007 0.000 2.565 332 S HA 0.391 4.861 4.470 0.000 0.000 0.274 332 S C -1.577 173.036 174.600 0.022 0.000 1.309 332 S CA -1.038 57.177 58.200 0.025 0.000 1.043 332 S CB 1.039 64.271 63.200 0.052 0.000 0.939 332 S HN 0.576 nan 8.310 nan 0.000 0.504 333 P HA 0.227 nan 4.420 nan 0.000 0.257 333 P C 0.107 177.460 177.300 0.089 0.000 1.241 333 P CA 0.048 63.094 63.100 -0.090 0.000 0.816 333 P CB -0.017 31.411 31.700 -0.454 0.000 1.150 334 A N 1.774 124.732 122.820 0.229 0.000 2.388 334 A HA 0.163 4.483 4.320 0.000 0.000 0.257 334 A C 1.220 178.935 177.584 0.218 0.000 1.095 334 A CA -0.079 52.151 52.037 0.321 0.000 0.791 334 A CB 0.143 19.322 19.000 0.299 0.000 1.029 334 A HN 0.035 nan 8.150 nan 0.000 0.489 335 D N 2.114 122.636 120.400 0.204 0.000 2.149 335 D HA -0.281 4.359 4.640 0.000 0.000 0.198 335 D C 1.448 177.842 176.300 0.156 0.000 0.990 335 D CA 1.924 56.024 54.000 0.166 0.000 0.839 335 D CB -0.802 40.066 40.800 0.113 0.000 0.948 335 D HN 0.701 nan 8.370 nan 0.000 0.460 336 I N -2.440 118.204 120.570 0.123 0.000 2.700 336 I HA -0.069 4.101 4.170 0.000 0.000 0.261 336 I C 0.662 176.852 176.117 0.121 0.000 1.219 336 I CA 1.051 62.414 61.300 0.104 0.000 1.463 336 I CB -0.418 37.624 38.000 0.070 0.000 1.092 336 I HN -0.193 nan 8.210 nan 0.000 0.452 337 N N 0.153 118.935 118.700 0.136 0.000 2.273 337 N HA 0.035 4.775 4.740 0.000 0.000 0.231 337 N C 1.026 176.608 175.510 0.121 0.000 1.134 337 N CA -0.128 52.989 53.050 0.111 0.000 0.856 337 N CB -0.043 38.493 38.487 0.082 0.000 1.068 337 N HN 0.496 nan 8.380 nan 0.000 0.510 338 Y N 2.298 122.637 120.300 0.066 0.000 2.040 338 Y HA -0.325 4.225 4.550 0.000 0.000 0.275 338 Y C 1.615 177.558 175.900 0.072 0.000 1.171 338 Y CA 2.007 60.149 58.100 0.071 0.000 1.123 338 Y CB 0.027 38.529 38.460 0.069 0.000 0.963 338 Y HN 0.027 nan 8.280 nan 0.000 0.493 339 D N -0.051 120.362 120.400 0.022 0.000 2.104 339 D HA -0.181 4.459 4.640 0.000 0.000 0.194 339 D C 2.043 178.295 176.300 -0.080 0.000 0.994 339 D CA 1.643 55.609 54.000 -0.056 0.000 0.830 339 D CB -0.272 40.587 40.800 0.098 0.000 0.959 339 D HN 0.475 nan 8.370 nan 0.000 0.452 340 E N 0.143 120.331 120.200 -0.020 0.000 2.106 340 E HA -0.075 4.275 4.350 0.000 0.000 0.192 340 E C 2.199 178.784 176.600 -0.026 0.000 0.984 340 E CA 0.781 57.180 56.400 -0.003 0.000 0.806 340 E CB -0.481 29.226 29.700 0.013 0.000 0.750 340 E HN 0.280 nan 8.360 nan 0.000 0.458 341 T N 1.826 116.341 114.554 -0.065 0.000 2.821 341 T HA -0.121 4.229 4.350 0.000 0.000 0.267 341 T C 1.901 176.520 174.700 -0.135 0.000 1.046 341 T CA 0.783 62.839 62.100 -0.072 0.000 1.139 341 T CB -0.243 68.596 68.868 -0.049 0.000 0.871 341 T HN 0.032 nan 8.240 nan 0.000 0.454 342 L N 1.330 122.399 121.223 -0.258 0.000 2.046 342 L HA -0.009 4.331 4.340 0.000 0.000 0.208 342 L C 2.604 179.398 176.870 -0.128 0.000 1.077 342 L CA 1.772 56.458 54.840 -0.257 0.000 0.747 342 L CB -1.033 40.778 42.059 -0.413 0.000 0.896 342 L HN 0.200 nan 8.230 nan 0.000 0.432 343 S N -1.778 113.897 115.700 -0.041 0.000 2.368 343 S HA -0.202 4.268 4.470 0.000 0.000 0.225 343 S C 1.914 176.638 174.600 0.208 0.000 1.030 343 S CA 1.891 60.152 58.200 0.102 0.000 0.999 343 S CB -0.438 62.862 63.200 0.167 0.000 0.844 343 S HN 0.661 nan 8.310 nan 0.000 0.459 344 T N 2.663 117.309 114.554 0.153 0.000 2.737 344 T HA 0.044 4.394 4.350 0.000 0.000 0.265 344 T C 1.738 176.476 174.700 0.064 0.000 1.038 344 T CA 1.423 63.663 62.100 0.232 0.000 1.144 344 T CB -0.404 68.558 68.868 0.157 0.000 0.866 344 T HN 0.319 nan 8.240 nan 0.000 0.434 345 L N 0.321 121.466 121.223 -0.130 0.000 2.079 345 L HA -0.101 4.239 4.340 0.000 0.000 0.210 345 L C 2.870 179.527 176.870 -0.356 0.000 1.081 345 L CA 1.416 56.042 54.840 -0.357 0.000 0.752 345 L CB -0.418 41.172 42.059 -0.782 0.000 0.896 345 L HN 0.159 nan 8.230 nan 0.000 0.433 346 R N -1.439 118.908 120.500 -0.254 0.000 2.092 346 R HA -0.140 4.200 4.340 0.000 0.000 0.231 346 R C 2.202 178.450 176.300 -0.087 0.000 1.119 346 R CA 1.312 57.352 56.100 -0.101 0.000 0.970 346 R CB -0.276 29.978 30.300 -0.077 0.000 0.864 346 R HN 0.289 nan 8.270 nan 0.000 0.440 347 Y N -0.026 120.256 120.300 -0.031 0.000 2.373 347 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 347 Y C 2.365 178.223 175.900 -0.070 0.000 1.129 347 Y CA 0.971 59.029 58.100 -0.069 0.000 1.226 347 Y CB 0.042 38.399 38.460 -0.170 0.000 1.000 347 Y HN 0.115 nan 8.280 nan 0.000 0.549 348 A N -0.459 122.421 122.820 0.101 0.000 1.968 348 A HA -0.179 4.141 4.320 0.000 0.000 0.217 348 A C 1.749 179.514 177.584 0.301 0.000 1.169 348 A CA 1.762 53.862 52.037 0.106 0.000 0.638 348 A CB -0.601 18.358 19.000 -0.069 0.000 0.812 348 A HN 0.442 nan 8.150 nan 0.000 0.446 349 D N -0.513 120.071 120.400 0.308 0.000 2.144 349 D HA -0.120 4.520 4.640 0.000 0.000 0.200 349 D C 2.148 178.520 176.300 0.119 0.000 0.978 349 D CA 1.211 55.349 54.000 0.231 0.000 0.833 349 D CB -0.076 40.856 40.800 0.220 0.000 0.961 349 D HN 0.415 nan 8.370 nan 0.000 0.470 350 R N -0.104 120.442 120.500 0.078 0.000 2.075 350 R HA 0.076 4.416 4.340 0.000 0.000 0.232 350 R C 2.380 178.723 176.300 0.072 0.000 1.126 350 R CA 1.090 57.217 56.100 0.044 0.000 0.963 350 R CB -0.289 30.009 30.300 -0.004 0.000 0.858 350 R HN 0.146 nan 8.270 nan 0.000 0.435 351 A N 1.453 124.334 122.820 0.101 0.000 1.972 351 A HA -0.198 4.122 4.320 0.000 0.000 0.219 351 A C 1.984 179.629 177.584 0.101 0.000 1.169 351 A CA 1.281 53.386 52.037 0.113 0.000 0.635 351 A CB -0.377 18.701 19.000 0.129 0.000 0.810 351 A HN 0.179 nan 8.150 nan 0.000 0.446 352 K N -0.503 119.962 120.400 0.109 0.000 2.211 352 K HA -0.194 4.126 4.320 0.000 0.000 0.204 352 K C 1.826 178.459 176.600 0.055 0.000 1.047 352 K CA 1.664 58.007 56.287 0.094 0.000 0.935 352 K CB -0.122 32.445 32.500 0.112 0.000 0.728 352 K HN 0.678 nan 8.250 nan 0.000 0.452 353 Q N -0.036 119.794 119.800 0.049 0.000 2.425 353 Q HA 0.138 4.478 4.340 0.000 0.000 0.204 353 Q C 0.127 176.148 176.000 0.036 0.000 0.933 353 Q CA -0.033 55.789 55.803 0.031 0.000 0.939 353 Q CB 0.393 29.144 28.738 0.022 0.000 1.044 353 Q HN 0.271 nan 8.270 nan 0.000 0.513 354 I N 1.679 122.280 120.570 0.052 0.000 2.634 354 I HA 0.080 4.250 4.170 0.000 0.000 0.284 354 I C 0.250 176.396 176.117 0.048 0.000 1.124 354 I CA 0.153 61.487 61.300 0.056 0.000 1.417 354 I CB 0.573 38.623 38.000 0.082 0.000 1.396 354 I HN -0.023 nan 8.210 nan 0.000 0.571 355 R N 4.751 125.275 120.500 0.041 0.000 2.532 355 R HA 0.388 4.728 4.340 0.000 0.000 0.297 355 R C -1.041 175.278 176.300 0.031 0.000 0.984 355 R CA -0.954 55.163 56.100 0.028 0.000 0.884 355 R CB 1.743 32.052 30.300 0.016 0.000 1.182 355 R HN 0.568 nan 8.270 nan 0.000 0.442 356 N N 0.979 119.692 118.700 0.022 0.000 2.463 356 N HA 0.186 4.926 4.740 0.000 0.000 0.270 356 N C -0.184 175.327 175.510 0.002 0.000 1.205 356 N CA -0.103 52.960 53.050 0.021 0.000 0.974 356 N CB 1.328 39.825 38.487 0.016 0.000 1.197 356 N HN 0.451 nan 8.380 nan 0.000 0.504 357 T N -1.794 112.765 114.554 0.008 0.000 3.029 357 T HA 0.540 4.890 4.350 0.000 0.000 0.346 357 T C 0.225 174.923 174.700 -0.003 0.000 1.211 357 T CA -0.671 61.431 62.100 0.003 0.000 1.009 357 T CB -0.488 68.391 68.868 0.018 0.000 1.084 357 T HN 0.090 nan 8.240 nan 0.000 0.536 358 V N 0.000 119.896 119.914 -0.030 0.000 2.409 358 V HA 0.000 4.120 4.120 0.000 0.000 0.244 358 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 358 V CB 0.000 31.733 31.823 -0.151 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556