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 1xc4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERYESLFAQ LKERKEGAFV PFVTLGDPGI EQSLKIIDTL IEAGADALEL DATA SEQUENCE GIPFXXXXXX XXXXXXXXXX XXXXXVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNKG IDEFYARCEK VGVDSVLVAD VPVEESAPFR QAALRHNVAP DATA SEQUENCE IFICPPNADD DLLRQIASYG RGYTYLLSRA GXXXXXXXAA LPLNHLVAKL DATA SEQUENCE KEYNAAPPLQ GFGISAPDQV KAAIDAGAAG AISGSAIVKI IEQHINEPEK DATA SEQUENCE MLAALKVFVQ PMKAATRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.416 55.300 0.194 0.000 0.988 1 M CB 0.000 32.696 32.600 0.160 0.000 1.302 2 E N 1.673 121.937 120.200 0.108 0.000 3.620 2 E HA -0.367 3.793 4.350 -0.317 0.000 0.492 2 E C 0.951 177.572 176.600 0.036 0.000 1.638 2 E CA 3.129 59.567 56.400 0.064 0.000 1.200 2 E CB -0.520 29.207 29.700 0.044 0.000 1.103 2 E HN 0.846 nan 8.360 nan 0.000 0.359 3 R N -0.895 119.595 120.500 -0.016 0.000 2.136 3 R HA -0.230 3.920 4.340 -0.317 0.000 0.242 3 R C 2.595 178.796 176.300 -0.165 0.000 1.131 3 R CA 2.434 58.464 56.100 -0.116 0.000 0.937 3 R CB -0.772 29.404 30.300 -0.207 0.000 0.863 3 R HN 0.427 nan 8.270 nan 0.000 0.435 4 Y N 0.970 121.194 120.300 -0.128 0.000 2.128 4 Y HA -0.278 4.085 4.550 -0.311 0.000 0.284 4 Y C 2.607 178.325 175.900 -0.303 0.000 1.154 4 Y CA 1.779 59.696 58.100 -0.304 0.000 1.149 4 Y CB -0.607 37.790 38.460 -0.105 0.000 0.976 4 Y HN 0.270 nan 8.280 nan 0.000 0.505 5 E N 0.052 120.339 120.200 0.146 0.000 2.007 5 E HA -0.258 3.902 4.350 -0.317 0.000 0.203 5 E C 2.267 178.940 176.600 0.121 0.000 1.020 5 E CA 2.212 58.723 56.400 0.185 0.000 0.845 5 E CB -0.282 29.506 29.700 0.147 0.000 0.779 5 E HN 0.412 nan 8.360 nan 0.000 0.466 6 S N 1.319 117.053 115.700 0.056 0.000 2.372 6 S HA -0.252 4.028 4.470 -0.317 0.000 0.227 6 S C 2.005 176.616 174.600 0.018 0.000 1.044 6 S CA 1.563 59.785 58.200 0.036 0.000 1.050 6 S CB -0.694 62.511 63.200 0.008 0.000 0.901 6 S HN 0.419 nan 8.310 nan 0.000 0.447 7 L N 1.055 122.238 121.223 -0.067 0.000 2.013 7 L HA -0.101 4.048 4.340 -0.317 0.000 0.212 7 L C 1.919 178.804 176.870 0.025 0.000 1.073 7 L CA 1.896 56.675 54.840 -0.102 0.000 0.753 7 L CB -0.902 40.989 42.059 -0.281 0.000 0.890 7 L HN 0.167 nan 8.230 nan 0.000 0.432 8 F N 0.180 120.178 119.950 0.080 0.000 2.293 8 F HA -0.036 4.300 4.527 -0.318 0.000 0.300 8 F C 2.507 178.338 175.800 0.050 0.000 1.086 8 F CA 0.672 58.715 58.000 0.072 0.000 1.375 8 F CB -1.586 37.469 39.000 0.091 0.000 1.045 8 F HN 0.257 nan 8.300 nan 0.000 0.516 9 A N -0.326 122.628 122.820 0.223 0.000 1.855 9 A HA -0.208 3.922 4.320 -0.317 0.000 0.215 9 A C 2.027 179.671 177.584 0.101 0.000 1.191 9 A CA 1.346 53.464 52.037 0.136 0.000 0.613 9 A CB -0.856 18.203 19.000 0.099 0.000 0.829 9 A HN 0.374 nan 8.150 nan 0.000 0.442 10 Q N -0.551 119.300 119.800 0.085 0.000 2.515 10 Q HA 0.188 4.338 4.340 -0.317 0.000 0.212 10 Q C 1.530 177.573 176.000 0.071 0.000 0.970 10 Q CA 0.274 56.114 55.803 0.062 0.000 0.941 10 Q CB -0.096 28.666 28.738 0.040 0.000 0.998 10 Q HN 0.661 nan 8.270 nan 0.000 0.518 11 L N -0.821 120.468 121.223 0.109 0.000 2.298 11 L HA 0.001 4.150 4.340 -0.317 0.000 0.209 11 L C 2.062 178.982 176.870 0.084 0.000 1.084 11 L CA 0.430 55.338 54.840 0.114 0.000 0.816 11 L CB -0.036 42.142 42.059 0.198 0.000 0.967 11 L HN 0.052 nan 8.230 nan 0.000 0.460 12 K N 1.199 121.649 120.400 0.083 0.000 1.973 12 K HA -0.242 3.888 4.320 -0.317 0.000 0.212 12 K C 1.932 178.556 176.600 0.039 0.000 1.047 12 K CA 1.786 58.103 56.287 0.051 0.000 0.937 12 K CB -0.259 32.271 32.500 0.050 0.000 0.721 12 K HN 0.147 nan 8.250 nan 0.000 0.440 13 E N 0.076 120.300 120.200 0.040 0.000 2.187 13 E HA -0.254 3.905 4.350 -0.317 0.000 0.199 13 E C 1.596 178.212 176.600 0.026 0.000 1.004 13 E CA 1.350 57.768 56.400 0.030 0.000 0.813 13 E CB 0.017 29.736 29.700 0.031 0.000 0.736 13 E HN 0.244 nan 8.360 nan 0.000 0.468 14 R N -0.224 120.295 120.500 0.031 0.000 2.310 14 R HA 0.082 4.232 4.340 -0.317 0.000 0.202 14 R C 0.225 176.538 176.300 0.022 0.000 0.933 14 R CA 0.173 56.289 56.100 0.026 0.000 1.054 14 R CB 0.301 30.619 30.300 0.030 0.000 0.985 14 R HN 0.004 nan 8.270 nan 0.000 0.489 15 K N 1.440 121.854 120.400 0.023 0.000 3.071 15 K HA -0.186 3.944 4.320 -0.317 0.000 0.265 15 K C -0.859 175.752 176.600 0.018 0.000 1.060 15 K CA 1.391 57.688 56.287 0.016 0.000 0.767 15 K CB -1.499 31.006 32.500 0.010 0.000 1.241 15 K HN 0.623 nan 8.250 nan 0.000 0.486 16 E N -1.165 119.052 120.200 0.029 0.000 2.356 16 E HA 0.630 4.789 4.350 -0.317 0.000 0.275 16 E C 0.177 176.808 176.600 0.053 0.000 0.904 16 E CA -0.854 55.566 56.400 0.033 0.000 0.757 16 E CB 1.751 31.469 29.700 0.031 0.000 1.232 16 E HN 0.080 nan 8.360 nan 0.000 0.442 17 G N 0.612 109.442 108.800 0.050 0.000 2.547 17 G HA2 0.558 4.328 3.960 -0.317 0.000 0.291 17 G HA3 0.558 4.328 3.960 -0.317 0.000 0.291 17 G C -0.661 174.306 174.900 0.111 0.000 1.211 17 G CA -0.385 44.758 45.100 0.070 0.000 0.950 17 G HN 0.639 nan 8.290 nan 0.000 0.504 18 A N -0.757 122.152 122.820 0.149 0.000 2.312 18 A HA 0.658 4.788 4.320 -0.317 0.000 0.328 18 A C -1.251 176.432 177.584 0.165 0.000 1.158 18 A CA -0.568 51.566 52.037 0.161 0.000 0.821 18 A CB 1.081 20.202 19.000 0.201 0.000 1.170 18 A HN 0.847 nan 8.150 nan 0.000 0.490 19 F N 2.881 122.839 119.950 0.013 0.000 2.388 19 F HA 0.573 4.910 4.527 -0.316 0.000 0.358 19 F C -0.842 174.959 175.800 0.003 0.000 1.122 19 F CA -1.003 56.994 58.000 -0.005 0.000 1.056 19 F CB 1.539 40.519 39.000 -0.033 0.000 1.155 19 F HN 0.189 nan 8.300 nan 0.000 0.461 20 V N 9.142 128.656 119.914 -0.667 0.000 2.266 20 V HA 0.316 4.245 4.120 -0.317 0.000 0.271 20 V C -2.061 173.647 176.094 -0.643 0.000 1.032 20 V CA -1.613 60.348 62.300 -0.566 0.000 0.806 20 V CB 0.713 32.374 31.823 -0.269 0.000 1.052 20 V HN 0.636 nan 8.190 nan 0.000 0.449 21 P HA 0.164 nan 4.420 nan 0.000 0.272 21 P C -0.934 176.339 177.300 -0.045 0.000 1.230 21 P CA -0.158 62.743 63.100 -0.330 0.000 0.788 21 P CB 1.148 32.770 31.700 -0.131 0.000 0.949 22 F N 2.270 122.177 119.950 -0.071 0.000 2.520 22 F HA 0.603 4.940 4.527 -0.318 0.000 0.322 22 F C -1.445 174.339 175.800 -0.026 0.000 1.103 22 F CA -0.781 57.196 58.000 -0.040 0.000 0.926 22 F CB 1.576 40.574 39.000 -0.003 0.000 1.154 22 F HN 0.143 nan 8.300 nan 0.000 0.453 23 V N 3.617 123.064 119.914 -0.778 0.000 3.114 23 V HA 0.535 4.465 4.120 -0.317 0.000 0.308 23 V C -1.004 174.616 176.094 -0.791 0.000 1.168 23 V CA -0.580 61.393 62.300 -0.546 0.000 1.015 23 V CB 2.871 34.541 31.823 -0.255 0.000 1.050 23 V HN 0.864 nan 8.190 nan 0.000 0.433 24 T N 5.422 119.733 114.554 -0.405 0.000 2.743 24 T HA 0.506 4.666 4.350 -0.317 0.000 0.292 24 T C -0.106 174.487 174.700 -0.178 0.000 0.972 24 T CA -0.313 61.622 62.100 -0.276 0.000 0.967 24 T CB 0.551 69.375 68.868 -0.074 0.000 0.926 24 T HN 0.484 nan 8.240 nan 0.000 0.459 25 L N 2.841 123.955 121.223 -0.182 0.000 2.678 25 L HA 0.156 4.306 4.340 -0.317 0.000 0.285 25 L C 1.543 178.362 176.870 -0.085 0.000 1.233 25 L CA 0.748 55.509 54.840 -0.132 0.000 0.920 25 L CB -0.278 41.698 42.059 -0.138 0.000 1.176 25 L HN 1.116 nan 8.230 nan 0.000 0.495 26 G N 1.770 110.529 108.800 -0.070 0.000 2.143 26 G HA2 -0.248 3.522 3.960 -0.317 0.000 0.248 26 G HA3 -0.248 3.522 3.960 -0.317 0.000 0.248 26 G C -0.053 174.825 174.900 -0.037 0.000 0.991 26 G CA 0.108 45.179 45.100 -0.047 0.000 0.689 26 G HN 0.740 nan 8.290 nan 0.000 0.522 27 D N 0.206 120.580 120.400 -0.043 0.000 2.381 27 D HA 0.430 4.880 4.640 -0.317 0.000 0.235 27 D C -0.855 175.430 176.300 -0.024 0.000 1.068 27 D CA -1.574 52.410 54.000 -0.027 0.000 0.832 27 D CB 2.053 42.836 40.800 -0.028 0.000 1.101 27 D HN 0.124 nan 8.370 nan 0.000 0.515 28 P HA 0.149 nan 4.420 nan 0.000 0.231 28 P C 0.434 177.728 177.300 -0.010 0.000 1.168 28 P CA 0.200 63.296 63.100 -0.006 0.000 0.779 28 P CB 0.949 32.650 31.700 0.002 0.000 0.844 29 G N -0.988 107.804 108.800 -0.014 0.000 2.694 29 G HA2 0.454 4.224 3.960 -0.317 0.000 0.290 29 G HA3 0.454 4.224 3.960 -0.317 0.000 0.290 29 G C 0.434 175.322 174.900 -0.021 0.000 1.386 29 G CA -0.598 44.493 45.100 -0.016 0.000 0.872 29 G HN -0.135 nan 8.290 nan 0.000 0.475 30 I N -0.342 120.216 120.570 -0.021 0.000 2.202 30 I HA -0.096 3.884 4.170 -0.317 0.000 0.242 30 I C 2.608 178.714 176.117 -0.019 0.000 1.091 30 I CA 1.147 62.434 61.300 -0.023 0.000 1.368 30 I CB 0.036 38.024 38.000 -0.020 0.000 1.058 30 I HN 0.638 nan 8.210 nan 0.000 0.410 31 E N 0.399 120.591 120.200 -0.013 0.000 2.077 31 E HA -0.298 3.862 4.350 -0.317 0.000 0.193 31 E C 2.147 178.742 176.600 -0.009 0.000 0.989 31 E CA 1.388 57.783 56.400 -0.009 0.000 0.800 31 E CB 0.069 29.765 29.700 -0.007 0.000 0.746 31 E HN 0.297 nan 8.360 nan 0.000 0.452 32 Q N 0.523 120.317 119.800 -0.010 0.000 2.046 32 Q HA -0.121 4.029 4.340 -0.317 0.000 0.200 32 Q C 2.105 178.096 176.000 -0.015 0.000 0.975 32 Q CA 1.941 57.738 55.803 -0.009 0.000 0.836 32 Q CB -0.635 28.099 28.738 -0.006 0.000 0.896 32 Q HN 0.083 nan 8.270 nan 0.000 0.428 33 S N -0.618 115.068 115.700 -0.023 0.000 2.369 33 S HA -0.183 4.096 4.470 -0.317 0.000 0.225 33 S C 1.853 176.432 174.600 -0.035 0.000 1.043 33 S CA 1.673 59.851 58.200 -0.037 0.000 1.074 33 S CB -0.543 62.627 63.200 -0.049 0.000 0.962 33 S HN 0.493 nan 8.310 nan 0.000 0.433 34 L N 0.601 121.808 121.223 -0.027 0.000 2.013 34 L HA -0.145 4.004 4.340 -0.317 0.000 0.212 34 L C 2.687 179.554 176.870 -0.005 0.000 1.073 34 L CA 1.733 56.563 54.840 -0.015 0.000 0.753 34 L CB -0.540 41.517 42.059 -0.004 0.000 0.890 34 L HN 0.259 nan 8.230 nan 0.000 0.432 35 K N 0.208 120.606 120.400 -0.003 0.000 2.360 35 K HA -0.108 4.022 4.320 -0.317 0.000 0.201 35 K C 1.669 178.269 176.600 -0.001 0.000 1.046 35 K CA 1.099 57.387 56.287 0.003 0.000 0.940 35 K CB -0.152 32.348 32.500 0.000 0.000 0.748 35 K HN 0.295 nan 8.250 nan 0.000 0.465 36 I N -0.934 119.629 120.570 -0.012 0.000 2.368 36 I HA -0.170 3.810 4.170 -0.317 0.000 0.238 36 I C 1.515 177.618 176.117 -0.024 0.000 1.076 36 I CA 0.376 61.667 61.300 -0.014 0.000 1.397 36 I CB -0.191 37.795 38.000 -0.024 0.000 1.141 36 I HN -0.035 nan 8.210 nan 0.000 0.430 37 I N 1.374 121.914 120.570 -0.050 0.000 2.145 37 I HA -0.377 3.603 4.170 -0.317 0.000 0.244 37 I C 2.097 178.146 176.117 -0.112 0.000 1.075 37 I CA 1.759 63.005 61.300 -0.090 0.000 1.332 37 I CB -0.815 37.118 38.000 -0.112 0.000 1.033 37 I HN 0.252 nan 8.210 nan 0.000 0.410 38 D N -0.107 120.260 120.400 -0.056 0.000 2.104 38 D HA -0.171 4.278 4.640 -0.317 0.000 0.194 38 D C 2.265 178.562 176.300 -0.004 0.000 0.994 38 D CA 1.983 55.979 54.000 -0.007 0.000 0.830 38 D CB -0.565 40.308 40.800 0.121 0.000 0.959 38 D HN 0.320 nan 8.370 nan 0.000 0.452 39 T N 1.200 115.759 114.554 0.008 0.000 2.746 39 T HA -0.081 4.079 4.350 -0.317 0.000 0.267 39 T C 2.230 176.946 174.700 0.027 0.000 1.039 39 T CA 0.473 62.585 62.100 0.020 0.000 1.142 39 T CB -0.260 68.620 68.868 0.020 0.000 0.866 39 T HN 0.108 nan 8.240 nan 0.000 0.444 40 L N 0.179 121.414 121.223 0.021 0.000 2.017 40 L HA -0.087 4.063 4.340 -0.317 0.000 0.208 40 L C 2.397 179.288 176.870 0.035 0.000 1.073 40 L CA 1.275 56.151 54.840 0.059 0.000 0.745 40 L CB -0.547 41.534 42.059 0.037 0.000 0.894 40 L HN 0.285 nan 8.230 nan 0.000 0.432 41 I N -0.201 120.340 120.570 -0.048 0.000 2.052 41 I HA -0.298 3.682 4.170 -0.317 0.000 0.235 41 I C 1.923 178.039 176.117 -0.002 0.000 1.046 41 I CA 1.326 62.581 61.300 -0.076 0.000 1.308 41 I CB -0.323 37.529 38.000 -0.246 0.000 1.031 41 I HN 0.168 nan 8.210 nan 0.000 0.395 42 E N 0.634 120.846 120.200 0.019 0.000 2.527 42 E HA -0.075 4.085 4.350 -0.317 0.000 0.204 42 E C 1.242 177.859 176.600 0.028 0.000 1.132 42 E CA 0.635 57.057 56.400 0.037 0.000 0.905 42 E CB -0.124 29.605 29.700 0.048 0.000 0.875 42 E HN 0.480 nan 8.360 nan 0.000 0.548 43 A N -1.543 121.297 122.820 0.033 0.000 2.259 43 A HA 0.552 4.682 4.320 -0.317 0.000 0.213 43 A C 1.632 179.227 177.584 0.019 0.000 1.209 43 A CA 0.577 52.629 52.037 0.025 0.000 0.910 43 A CB 0.622 19.648 19.000 0.043 0.000 0.946 43 A HN 0.281 nan 8.150 nan 0.000 0.497 44 G N -1.670 107.161 108.800 0.051 0.000 3.246 44 G HA2 0.311 4.081 3.960 -0.317 0.000 0.218 44 G HA3 0.311 4.081 3.960 -0.317 0.000 0.218 44 G C 0.489 175.474 174.900 0.142 0.000 0.978 44 G CA 0.037 45.175 45.100 0.063 0.000 0.825 44 G HN 1.325 nan 8.290 nan 0.000 0.546 45 A N 1.011 123.936 122.820 0.176 0.000 2.580 45 A HA 0.418 4.548 4.320 -0.317 0.000 0.244 45 A C 1.064 178.665 177.584 0.029 0.000 1.045 45 A CA 1.314 53.425 52.037 0.123 0.000 0.761 45 A CB 0.187 19.199 19.000 0.020 0.000 0.962 45 A HN 0.241 nan 8.150 nan 0.000 0.512 46 D N 0.853 121.258 120.400 0.007 0.000 2.388 46 D HA 0.367 4.817 4.640 -0.317 0.000 0.208 46 D C 0.456 176.695 176.300 -0.101 0.000 1.035 46 D CA 1.480 55.465 54.000 -0.025 0.000 0.875 46 D CB 0.381 41.191 40.800 0.016 0.000 0.984 46 D HN 0.791 nan 8.370 nan 0.000 0.508 47 A N 0.575 123.316 122.820 -0.132 0.000 2.555 47 A HA 0.528 4.658 4.320 -0.317 0.000 0.297 47 A C -1.240 176.240 177.584 -0.174 0.000 1.060 47 A CA -0.663 51.267 52.037 -0.178 0.000 0.710 47 A CB 0.758 19.650 19.000 -0.180 0.000 1.282 47 A HN 0.022 nan 8.150 nan 0.000 0.399 48 L N 0.808 121.932 121.223 -0.165 0.000 2.357 48 L HA 0.665 4.814 4.340 -0.317 0.000 0.273 48 L C 0.303 177.120 176.870 -0.088 0.000 1.080 48 L CA -0.507 54.246 54.840 -0.145 0.000 0.803 48 L CB 1.319 43.286 42.059 -0.153 0.000 1.174 48 L HN 0.811 nan 8.230 nan 0.000 0.443 49 E N 2.693 122.853 120.200 -0.067 0.000 2.489 49 E HA 0.366 4.526 4.350 -0.317 0.000 0.232 49 E C -1.305 175.242 176.600 -0.088 0.000 0.990 49 E CA -0.206 56.220 56.400 0.044 0.000 0.768 49 E CB 0.517 30.327 29.700 0.184 0.000 1.270 49 E HN 0.387 nan 8.360 nan 0.000 0.423 50 L N 2.899 124.038 121.223 -0.140 0.000 2.315 50 L HA 0.494 4.644 4.340 -0.317 0.000 0.283 50 L C 1.029 177.728 176.870 -0.286 0.000 1.089 50 L CA -0.600 54.069 54.840 -0.286 0.000 0.833 50 L CB 1.214 43.154 42.059 -0.200 0.000 1.170 50 L HN 0.492 nan 8.230 nan 0.000 0.442 51 G N 4.326 112.783 108.800 -0.572 0.000 2.444 51 G HA2 0.569 4.339 3.960 -0.317 0.000 0.268 51 G HA3 0.569 4.339 3.960 -0.317 0.000 0.268 51 G C -0.497 174.314 174.900 -0.148 0.000 1.203 51 G CA -0.459 44.482 45.100 -0.264 0.000 0.835 51 G HN 0.500 nan 8.290 nan 0.000 0.543 52 I N 3.335 123.875 120.570 -0.049 0.000 2.389 52 I HA 0.274 4.253 4.170 -0.317 0.000 0.288 52 I C -1.784 174.355 176.117 0.037 0.000 0.999 52 I CA -1.967 59.311 61.300 -0.037 0.000 1.129 52 I CB 2.586 40.561 38.000 -0.042 0.000 1.288 52 I HN 0.356 nan 8.210 nan 0.000 0.444 53 P HA 0.324 nan 4.420 nan 0.000 0.277 53 P C -0.369 177.095 177.300 0.273 0.000 1.240 53 P CA 0.026 63.210 63.100 0.141 0.000 0.798 53 P CB 1.052 32.807 31.700 0.091 0.000 0.979 77 T N 2.513 117.028 114.554 -0.064 0.000 2.788 77 T HA 0.431 4.591 4.350 -0.317 0.000 0.287 77 T C -1.642 173.081 174.700 0.039 0.000 1.007 77 T CA -1.272 60.811 62.100 -0.029 0.000 1.005 77 T CB 1.654 70.517 68.868 -0.008 0.000 1.012 77 T HN 0.358 nan 8.240 nan 0.000 0.530 78 P HA -0.002 nan 4.420 nan 0.000 0.214 78 P C 1.829 179.291 177.300 0.270 0.000 1.162 78 P CA 1.548 64.773 63.100 0.209 0.000 0.879 78 P CB -0.434 31.456 31.700 0.317 0.000 0.786 79 A N -0.492 122.459 122.820 0.217 0.000 2.042 79 A HA -0.325 3.805 4.320 -0.317 0.000 0.222 79 A C 2.160 179.827 177.584 0.138 0.000 1.167 79 A CA 1.976 54.119 52.037 0.177 0.000 0.649 79 A CB -1.311 17.742 19.000 0.088 0.000 0.809 79 A HN 0.280 nan 8.150 nan 0.000 0.457 80 Q N -1.565 118.286 119.800 0.085 0.000 2.089 80 Q HA -0.084 4.065 4.340 -0.317 0.000 0.195 80 Q C 2.309 178.320 176.000 0.019 0.000 0.963 80 Q CA 1.373 57.199 55.803 0.039 0.000 0.834 80 Q CB -0.312 28.430 28.738 0.008 0.000 0.906 80 Q HN 0.740 nan 8.270 nan 0.000 0.452 81 C N 0.179 119.470 119.300 -0.014 0.000 2.413 81 C HA -0.132 4.138 4.460 -0.317 0.000 0.276 81 C C 2.286 177.175 174.990 -0.169 0.000 1.248 81 C CA 0.584 59.530 59.018 -0.120 0.000 1.742 81 C CB -0.989 26.636 27.740 -0.192 0.000 2.017 81 C HN 0.412 nan 8.230 nan 0.000 0.481 82 F N 0.871 120.811 119.950 -0.016 0.000 2.325 82 F HA -0.054 4.282 4.527 -0.318 0.000 0.299 82 F C 2.427 178.205 175.800 -0.036 0.000 1.090 82 F CA 1.612 59.589 58.000 -0.038 0.000 1.392 82 F CB -0.557 38.416 39.000 -0.045 0.000 1.053 82 F HN 0.326 nan 8.300 nan 0.000 0.521 83 E N -0.090 120.193 120.200 0.138 0.000 2.107 83 E HA -0.193 3.967 4.350 -0.317 0.000 0.191 83 E C 2.166 178.786 176.600 0.032 0.000 0.982 83 E CA 0.995 57.438 56.400 0.072 0.000 0.809 83 E CB -0.031 29.699 29.700 0.050 0.000 0.756 83 E HN 0.353 nan 8.360 nan 0.000 0.459 84 M N 0.113 119.716 119.600 0.006 0.000 2.156 84 M HA -0.106 4.183 4.480 -0.317 0.000 0.264 84 M C 2.226 178.515 176.300 -0.019 0.000 1.067 84 M CA 1.060 56.350 55.300 -0.016 0.000 1.131 84 M CB -0.065 32.510 32.600 -0.043 0.000 1.368 84 M HN 0.157 nan 8.290 nan 0.000 0.416 85 L N -0.180 121.022 121.223 -0.034 0.000 2.042 85 L HA -0.200 3.950 4.340 -0.317 0.000 0.210 85 L C 2.817 179.691 176.870 0.006 0.000 1.076 85 L CA 1.287 56.106 54.840 -0.034 0.000 0.749 85 L CB -1.009 41.016 42.059 -0.058 0.000 0.893 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 A N 0.092 122.930 122.820 0.031 0.000 1.902 86 A HA -0.147 3.983 4.320 -0.317 0.000 0.217 86 A C 2.276 179.870 177.584 0.016 0.000 1.181 86 A CA 1.388 53.442 52.037 0.027 0.000 0.623 86 A CB -0.642 18.378 19.000 0.034 0.000 0.818 86 A HN 0.339 nan 8.150 nan 0.000 0.443 87 L N -0.451 120.781 121.223 0.014 0.000 1.994 87 L HA -0.203 3.947 4.340 -0.317 0.000 0.208 87 L C 2.550 179.438 176.870 0.029 0.000 1.071 87 L CA 1.516 56.364 54.840 0.013 0.000 0.745 87 L CB -0.667 41.399 42.059 0.010 0.000 0.892 87 L HN 0.396 nan 8.230 nan 0.000 0.431 88 I N -0.479 120.116 120.570 0.041 0.000 2.091 88 I HA -0.369 3.611 4.170 -0.317 0.000 0.239 88 I C 2.817 179.002 176.117 0.114 0.000 1.061 88 I CA 1.332 62.692 61.300 0.099 0.000 1.317 88 I CB -0.484 37.532 38.000 0.027 0.000 1.031 88 I HN 0.268 nan 8.210 nan 0.000 0.401 89 R N 1.618 122.146 120.500 0.046 0.000 2.122 89 R HA -0.287 3.863 4.340 -0.317 0.000 0.236 89 R C 2.125 178.435 176.300 0.017 0.000 1.129 89 R CA 2.398 58.515 56.100 0.029 0.000 0.925 89 R CB -0.864 29.441 30.300 0.008 0.000 0.850 89 R HN 0.369 nan 8.270 nan 0.000 0.431 90 E N 0.410 120.611 120.200 0.000 0.000 2.130 90 E HA -0.201 3.958 4.350 -0.317 0.000 0.196 90 E C 1.751 178.313 176.600 -0.062 0.000 0.998 90 E CA 1.966 58.351 56.400 -0.024 0.000 0.806 90 E CB -0.169 29.519 29.700 -0.021 0.000 0.738 90 E HN 0.459 nan 8.360 nan 0.000 0.459 91 K N -1.211 119.144 120.400 -0.075 0.000 2.155 91 K HA -0.041 4.089 4.320 -0.317 0.000 0.203 91 K C 0.075 176.358 176.600 -0.528 0.000 1.052 91 K CA 0.882 57.016 56.287 -0.255 0.000 0.948 91 K CB 0.120 32.503 32.500 -0.194 0.000 0.728 91 K HN 0.287 nan 8.250 nan 0.000 0.448 92 H N -0.177 118.873 119.070 -0.034 0.000 2.607 92 H HA 0.119 4.485 4.556 -0.317 0.000 0.248 92 H C -2.131 173.168 175.328 -0.048 0.000 1.355 92 H CA -1.600 54.423 56.048 -0.040 0.000 1.524 92 H CB 1.463 31.197 29.762 -0.046 0.000 1.563 92 H HN 0.074 nan 8.280 nan 0.000 0.509 93 P HA -0.191 nan 4.420 nan 0.000 0.216 93 P C 1.512 178.802 177.300 -0.016 0.000 1.153 93 P CA 1.828 64.925 63.100 -0.005 0.000 0.858 93 P CB 0.184 31.872 31.700 -0.019 0.000 0.789 94 T N -3.815 110.729 114.554 -0.017 0.000 3.037 94 T HA 0.090 4.250 4.350 -0.317 0.000 0.251 94 T C 0.945 175.593 174.700 -0.088 0.000 1.079 94 T CA -0.397 61.674 62.100 -0.048 0.000 1.067 94 T CB -0.929 67.915 68.868 -0.040 0.000 0.948 94 T HN -0.089 nan 8.240 nan 0.000 0.496 95 I N 3.924 124.453 120.570 -0.067 0.000 2.742 95 I HA 0.250 4.230 4.170 -0.317 0.000 0.287 95 I C -2.684 173.310 176.117 -0.204 0.000 1.186 95 I CA -2.775 58.452 61.300 -0.121 0.000 1.417 95 I CB 0.281 38.224 38.000 -0.095 0.000 1.377 95 I HN -0.033 nan 8.210 nan 0.000 0.556 96 P HA 0.148 nan 4.420 nan 0.000 0.264 96 P C -0.707 176.352 177.300 -0.403 0.000 1.229 96 P CA 0.444 63.200 63.100 -0.573 0.000 0.780 96 P CB 0.018 31.151 31.700 -0.945 0.000 0.808 97 I N 3.855 124.263 120.570 -0.271 0.000 2.307 97 I HA 0.369 4.349 4.170 -0.317 0.000 0.289 97 I C 0.948 177.062 176.117 -0.005 0.000 1.021 97 I CA 0.027 61.253 61.300 -0.123 0.000 1.224 97 I CB 1.282 39.231 38.000 -0.085 0.000 1.376 97 I HN 0.344 nan 8.210 nan 0.000 0.470 98 G N 7.118 115.974 108.800 0.093 0.000 2.495 98 G HA2 0.723 4.493 3.960 -0.317 0.000 0.318 98 G HA3 0.723 4.493 3.960 -0.317 0.000 0.318 98 G C -0.846 174.145 174.900 0.151 0.000 1.257 98 G CA -0.517 44.739 45.100 0.259 0.000 0.962 98 G HN 0.403 nan 8.290 nan 0.000 0.483 99 L N 1.447 122.752 121.223 0.136 0.000 2.332 99 L HA 0.639 4.789 4.340 -0.317 0.000 0.269 99 L C -0.449 176.490 176.870 0.114 0.000 1.016 99 L CA -1.139 53.745 54.840 0.073 0.000 0.809 99 L CB 2.047 44.122 42.059 0.027 0.000 1.280 99 L HN 0.228 nan 8.230 nan 0.000 0.447 100 L N 3.361 124.637 121.223 0.089 0.000 2.446 100 L HA 0.609 4.759 4.340 -0.317 0.000 0.268 100 L C -1.264 175.586 176.870 -0.032 0.000 0.975 100 L CA -0.168 54.716 54.840 0.073 0.000 0.848 100 L CB 1.490 43.685 42.059 0.227 0.000 1.225 100 L HN 0.843 nan 8.230 nan 0.000 0.410 101 M N 3.439 122.954 119.600 -0.142 0.000 3.008 101 M HA 0.556 4.846 4.480 -0.317 0.000 0.271 101 M C -1.696 174.409 176.300 -0.324 0.000 1.265 101 M CA -0.681 54.467 55.300 -0.252 0.000 0.817 101 M CB 1.356 33.895 32.600 -0.102 0.000 1.638 101 M HN 0.206 nan 8.290 nan 0.000 0.479 102 Y N 0.025 120.297 120.300 -0.046 0.000 2.392 102 Y HA 0.717 5.076 4.550 -0.318 0.000 0.323 102 Y C 1.441 177.280 175.900 -0.102 0.000 1.291 102 Y CA -0.220 57.842 58.100 -0.062 0.000 1.345 102 Y CB 0.948 39.389 38.460 -0.032 0.000 1.320 102 Y HN 0.900 nan 8.280 nan 0.000 0.518 103 A N 0.811 123.701 122.820 0.117 0.000 2.121 103 A HA -0.162 3.967 4.320 -0.317 0.000 0.218 103 A C 1.698 179.330 177.584 0.078 0.000 1.154 103 A CA 1.558 53.590 52.037 -0.009 0.000 0.679 103 A CB -0.849 18.232 19.000 0.135 0.000 0.795 103 A HN 0.928 nan 8.150 nan 0.000 0.458 104 N N 0.291 119.092 118.700 0.168 0.000 2.025 104 N HA -0.161 4.389 4.740 -0.317 0.000 0.194 104 N C 1.687 177.231 175.510 0.056 0.000 1.044 104 N CA 1.420 54.564 53.050 0.156 0.000 0.851 104 N CB -0.350 38.168 38.487 0.050 0.000 1.036 104 N HN 0.352 nan 8.380 nan 0.000 0.422 105 L N 1.066 122.274 121.223 -0.024 0.000 2.021 105 L HA -0.181 3.969 4.340 -0.317 0.000 0.215 105 L C 1.744 178.480 176.870 -0.224 0.000 1.074 105 L CA 1.760 56.563 54.840 -0.062 0.000 0.760 105 L CB -0.827 41.198 42.059 -0.056 0.000 0.889 105 L HN 0.069 nan 8.230 nan 0.000 0.433 106 V N -0.454 119.155 119.914 -0.508 0.000 2.261 106 V HA -0.328 3.602 4.120 -0.317 0.000 0.246 106 V C 2.418 178.359 176.094 -0.256 0.000 1.047 106 V CA 2.056 63.941 62.300 -0.693 0.000 1.015 106 V CB -0.912 30.480 31.823 -0.718 0.000 0.642 106 V HN 0.301 nan 8.190 nan 0.000 0.446 107 F N 0.894 120.814 119.950 -0.050 0.000 2.307 107 F HA -0.207 4.129 4.527 -0.318 0.000 0.301 107 F C 2.398 178.193 175.800 -0.008 0.000 1.076 107 F CA 1.635 59.632 58.000 -0.005 0.000 1.383 107 F CB -0.350 38.666 39.000 0.026 0.000 1.055 107 F HN 0.304 nan 8.300 nan 0.000 0.526 108 N N 1.184 119.973 118.700 0.147 0.000 2.109 108 N HA -0.161 4.389 4.740 -0.317 0.000 0.188 108 N C 1.055 176.624 175.510 0.098 0.000 1.034 108 N CA 1.415 54.532 53.050 0.111 0.000 0.846 108 N CB -0.183 38.363 38.487 0.097 0.000 1.010 108 N HN 0.051 nan 8.380 nan 0.000 0.425 109 K N -0.102 120.353 120.400 0.091 0.000 2.551 109 K HA 0.251 4.381 4.320 -0.317 0.000 0.204 109 K C -0.144 176.514 176.600 0.097 0.000 1.033 109 K CA 0.274 56.623 56.287 0.103 0.000 1.187 109 K CB -0.103 32.491 32.500 0.155 0.000 0.900 109 K HN 0.383 nan 8.250 nan 0.000 0.499 110 G N 1.760 110.616 108.800 0.094 0.000 3.379 110 G HA2 -0.232 3.538 3.960 -0.317 0.000 0.653 110 G HA3 -0.232 3.538 3.960 -0.317 0.000 0.653 110 G C 0.498 175.458 174.900 0.100 0.000 0.872 110 G CA -0.726 44.428 45.100 0.090 0.000 0.754 110 G HN 0.092 nan 8.290 nan 0.000 0.467 111 I N 1.422 122.025 120.570 0.056 0.000 2.132 111 I HA -0.307 3.673 4.170 -0.317 0.000 0.238 111 I C 2.586 178.865 176.117 0.271 0.000 1.012 111 I CA 2.540 63.874 61.300 0.057 0.000 1.288 111 I CB -0.384 37.521 38.000 -0.158 0.000 0.997 111 I HN 0.825 nan 8.210 nan 0.000 0.402 112 D N 0.262 120.780 120.400 0.197 0.000 2.103 112 D HA -0.294 4.156 4.640 -0.317 0.000 0.190 112 D C 2.131 178.528 176.300 0.162 0.000 0.997 112 D CA 1.995 56.161 54.000 0.276 0.000 0.833 112 D CB -0.181 40.754 40.800 0.224 0.000 0.961 112 D HN 0.598 nan 8.370 nan 0.000 0.447 113 E N -1.059 119.187 120.200 0.076 0.000 2.209 113 E HA -0.206 3.954 4.350 -0.317 0.000 0.196 113 E C 2.115 178.685 176.600 -0.050 0.000 0.993 113 E CA 0.571 56.951 56.400 -0.034 0.000 0.819 113 E CB -0.347 29.346 29.700 -0.011 0.000 0.745 113 E HN 0.299 nan 8.360 nan 0.000 0.477 114 F N 0.496 120.400 119.950 -0.076 0.000 2.014 114 F HA -0.209 4.126 4.527 -0.319 0.000 0.295 114 F C 1.723 177.428 175.800 -0.158 0.000 1.145 114 F CA 1.775 59.695 58.000 -0.133 0.000 1.178 114 F CB -0.898 38.020 39.000 -0.136 0.000 0.972 114 F HN 0.027 nan 8.300 nan 0.000 0.476 115 Y N 0.524 120.810 120.300 -0.023 0.000 2.151 115 Y HA -0.237 4.124 4.550 -0.314 0.000 0.284 115 Y C 2.662 178.417 175.900 -0.240 0.000 1.166 115 Y CA 1.683 59.740 58.100 -0.072 0.000 1.163 115 Y CB -1.332 37.267 38.460 0.230 0.000 0.974 115 Y HN 0.212 nan 8.280 nan 0.000 0.511 116 A N -0.252 122.325 122.820 -0.405 0.000 1.972 116 A HA -0.189 3.941 4.320 -0.317 0.000 0.219 116 A C 2.245 179.611 177.584 -0.363 0.000 1.169 116 A CA 1.479 53.110 52.037 -0.676 0.000 0.635 116 A CB -0.409 18.073 19.000 -0.864 0.000 0.810 116 A HN 0.206 nan 8.150 nan 0.000 0.446 117 R N -0.673 119.578 120.500 -0.415 0.000 2.236 117 R HA 0.013 4.163 4.340 -0.317 0.000 0.208 117 R C 1.769 177.792 176.300 -0.461 0.000 1.036 117 R CA 1.014 56.802 56.100 -0.520 0.000 1.001 117 R CB -1.172 28.638 30.300 -0.816 0.000 0.896 117 R HN 0.612 nan 8.270 nan 0.000 0.464 118 C N -0.402 118.689 119.300 -0.349 0.000 2.507 118 C HA 0.073 4.343 4.460 -0.317 0.000 0.280 118 C C 2.417 177.382 174.990 -0.042 0.000 1.345 118 C CA 0.114 59.058 59.018 -0.124 0.000 1.736 118 C CB -0.330 27.268 27.740 -0.237 0.000 2.060 118 C HN 0.531 nan 8.230 nan 0.000 0.498 119 E N 1.148 121.324 120.200 -0.041 0.000 2.268 119 E HA -0.174 3.986 4.350 -0.317 0.000 0.195 119 E C 1.724 178.316 176.600 -0.013 0.000 0.995 119 E CA 0.971 57.381 56.400 0.016 0.000 0.836 119 E CB 0.044 29.785 29.700 0.068 0.000 0.763 119 E HN 0.601 nan 8.360 nan 0.000 0.491 120 K N -0.057 120.306 120.400 -0.061 0.000 2.314 120 K HA -0.006 4.124 4.320 -0.317 0.000 0.198 120 K C 1.902 178.484 176.600 -0.030 0.000 1.045 120 K CA 0.865 57.119 56.287 -0.056 0.000 0.988 120 K CB 0.677 33.117 32.500 -0.100 0.000 0.783 120 K HN 0.111 nan 8.250 nan 0.000 0.484 121 V N -3.955 115.955 119.914 -0.005 0.000 3.590 121 V HA 0.399 4.329 4.120 -0.317 0.000 0.265 121 V C 1.159 177.270 176.094 0.028 0.000 1.239 121 V CA 0.672 62.995 62.300 0.038 0.000 1.117 121 V CB 0.293 32.200 31.823 0.139 0.000 0.818 121 V HN 0.363 nan 8.190 nan 0.000 0.451 122 G N -0.032 108.779 108.800 0.018 0.000 2.428 122 G HA2 -0.205 3.565 3.960 -0.317 0.000 0.199 122 G HA3 -0.205 3.565 3.960 -0.317 0.000 0.199 122 G C 0.138 175.041 174.900 0.005 0.000 1.005 122 G CA -0.154 44.951 45.100 0.007 0.000 0.671 122 G HN 0.587 nan 8.290 nan 0.000 0.485 123 V N 2.383 122.305 119.914 0.013 0.000 2.975 123 V HA 0.085 4.014 4.120 -0.317 0.000 0.300 123 V C 1.177 177.300 176.094 0.048 0.000 1.186 123 V CA 1.700 64.011 62.300 0.018 0.000 1.311 123 V CB 0.818 32.651 31.823 0.017 0.000 0.917 123 V HN 0.484 nan 8.190 nan 0.000 0.512 124 D N 1.033 121.478 120.400 0.074 0.000 2.423 124 D HA 0.119 4.569 4.640 -0.317 0.000 0.212 124 D C 0.648 177.116 176.300 0.279 0.000 1.060 124 D CA 0.847 54.930 54.000 0.137 0.000 0.872 124 D CB 0.883 41.698 40.800 0.025 0.000 1.012 124 D HN 0.707 nan 8.370 nan 0.000 0.503 125 S N -0.214 115.672 115.700 0.309 0.000 2.596 125 S HA 0.632 4.912 4.470 -0.317 0.000 0.270 125 S C -1.038 173.691 174.600 0.215 0.000 1.155 125 S CA -0.767 57.602 58.200 0.282 0.000 0.827 125 S CB 2.615 66.020 63.200 0.342 0.000 1.130 125 S HN -0.133 nan 8.310 nan 0.000 0.467 126 V N 1.579 121.595 119.914 0.170 0.000 2.610 126 V HA 0.467 4.397 4.120 -0.317 0.000 0.298 126 V C -0.889 175.245 176.094 0.066 0.000 1.067 126 V CA -0.595 61.796 62.300 0.152 0.000 0.894 126 V CB 1.382 33.321 31.823 0.193 0.000 1.015 126 V HN 0.970 nan 8.190 nan 0.000 0.432 127 L N 5.701 126.934 121.223 0.017 0.000 2.255 127 L HA 0.623 4.773 4.340 -0.317 0.000 0.289 127 L C -0.546 176.257 176.870 -0.111 0.000 1.046 127 L CA -0.381 54.405 54.840 -0.091 0.000 0.816 127 L CB 1.282 43.305 42.059 -0.059 0.000 1.197 127 L HN 0.528 nan 8.230 nan 0.000 0.427 128 V N 7.103 126.917 119.914 -0.166 0.000 2.221 128 V HA 0.239 4.168 4.120 -0.317 0.000 0.258 128 V C 1.339 177.325 176.094 -0.181 0.000 1.179 128 V CA 0.345 62.527 62.300 -0.196 0.000 1.022 128 V CB -0.161 31.473 31.823 -0.317 0.000 1.228 128 V HN 1.080 nan 8.190 nan 0.000 0.487 129 A N 4.898 127.636 122.820 -0.137 0.000 2.631 129 A HA -0.333 3.797 4.320 -0.317 0.000 0.219 129 A C 1.989 179.580 177.584 0.012 0.000 1.306 129 A CA 2.668 54.673 52.037 -0.054 0.000 1.012 129 A CB -1.070 17.933 19.000 0.004 0.000 0.726 129 A HN 0.891 nan 8.150 nan 0.000 0.541 130 D N -0.472 120.013 120.400 0.142 0.000 2.315 130 D HA -0.113 4.337 4.640 -0.317 0.000 0.198 130 D C 0.703 177.011 176.300 0.012 0.000 1.010 130 D CA 1.188 55.237 54.000 0.082 0.000 0.911 130 D CB -1.495 39.367 40.800 0.105 0.000 0.897 130 D HN 0.243 nan 8.370 nan 0.000 0.455 131 V N 3.164 123.029 119.914 -0.082 0.000 2.450 131 V HA 0.130 4.060 4.120 -0.317 0.000 0.281 131 V C -1.554 174.494 176.094 -0.076 0.000 1.019 131 V CA -1.080 61.124 62.300 -0.160 0.000 1.062 131 V CB 0.233 31.713 31.823 -0.571 0.000 0.979 131 V HN 0.182 nan 8.190 nan 0.000 0.477 132 P HA 0.178 nan 4.420 nan 0.000 0.274 132 P C 1.111 178.415 177.300 0.006 0.000 1.246 132 P CA -0.261 62.840 63.100 0.002 0.000 0.795 132 P CB 1.326 33.032 31.700 0.009 0.000 1.006 133 V N 1.283 121.201 119.914 0.007 0.000 2.332 133 V HA -0.243 3.687 4.120 -0.317 0.000 0.248 133 V C 2.164 178.189 176.094 -0.115 0.000 1.055 133 V CA 2.173 64.445 62.300 -0.047 0.000 1.038 133 V CB -1.420 30.356 31.823 -0.078 0.000 0.651 133 V HN 0.531 nan 8.190 nan 0.000 0.450 134 E N -0.051 120.108 120.200 -0.068 0.000 2.347 134 E HA -0.092 4.068 4.350 -0.317 0.000 0.196 134 E C 1.624 178.203 176.600 -0.036 0.000 1.008 134 E CA 0.534 56.891 56.400 -0.070 0.000 0.852 134 E CB -0.118 29.564 29.700 -0.029 0.000 0.783 134 E HN 0.572 nan 8.360 nan 0.000 0.505 135 E N -0.711 119.495 120.200 0.009 0.000 2.499 135 E HA 0.097 4.257 4.350 -0.317 0.000 0.199 135 E C 1.064 177.761 176.600 0.161 0.000 1.016 135 E CA 0.204 56.654 56.400 0.083 0.000 0.933 135 E CB 0.430 30.193 29.700 0.105 0.000 1.050 135 E HN 0.223 nan 8.360 nan 0.000 0.462 136 S N 0.239 115.996 115.700 0.095 0.000 2.436 136 S HA 0.023 4.303 4.470 -0.317 0.000 0.228 136 S C 2.169 176.966 174.600 0.330 0.000 1.014 136 S CA 0.558 58.875 58.200 0.194 0.000 0.950 136 S CB -0.042 63.300 63.200 0.236 0.000 0.784 136 S HN 0.205 nan 8.310 nan 0.000 0.504 137 A N 4.122 127.019 122.820 0.129 0.000 1.883 137 A HA -0.231 3.899 4.320 -0.317 0.000 0.232 137 A C 0.570 178.211 177.584 0.096 0.000 1.671 137 A CA 2.520 54.599 52.037 0.069 0.000 0.748 137 A CB -2.319 16.699 19.000 0.030 0.000 0.850 137 A HN 0.637 nan 8.150 nan 0.000 0.488 138 P HA -0.133 nan 4.420 nan 0.000 0.219 138 P C 1.120 178.306 177.300 -0.189 0.000 1.146 138 P CA 1.453 64.505 63.100 -0.080 0.000 0.808 138 P CB -0.253 31.347 31.700 -0.166 0.000 0.779 139 F N 0.450 120.374 119.950 -0.043 0.000 2.179 139 F HA 0.154 4.489 4.527 -0.320 0.000 0.292 139 F C 2.998 178.634 175.800 -0.274 0.000 1.089 139 F CA 0.609 58.527 58.000 -0.137 0.000 1.295 139 F CB -1.272 37.741 39.000 0.021 0.000 1.041 139 F HN -0.233 nan 8.300 nan 0.000 0.487 140 R N 0.549 121.131 120.500 0.137 0.000 2.127 140 R HA -0.197 3.953 4.340 -0.317 0.000 0.238 140 R C 1.983 178.264 176.300 -0.031 0.000 1.134 140 R CA 1.721 57.873 56.100 0.086 0.000 0.975 140 R CB -0.166 30.247 30.300 0.188 0.000 0.865 140 R HN 0.413 nan 8.270 nan 0.000 0.447 141 Q N -0.719 119.040 119.800 -0.068 0.000 2.033 141 Q HA -0.008 4.142 4.340 -0.317 0.000 0.196 141 Q C 2.265 178.141 176.000 -0.207 0.000 0.970 141 Q CA 1.145 56.886 55.803 -0.104 0.000 0.828 141 Q CB -0.118 28.573 28.738 -0.078 0.000 0.895 141 Q HN 0.397 nan 8.270 nan 0.000 0.440 142 A N 1.559 124.202 122.820 -0.296 0.000 1.917 142 A HA -0.234 3.896 4.320 -0.317 0.000 0.219 142 A C 2.317 179.624 177.584 -0.461 0.000 1.182 142 A CA 1.977 53.797 52.037 -0.363 0.000 0.633 142 A CB -0.917 17.848 19.000 -0.393 0.000 0.819 142 A HN 0.413 nan 8.150 nan 0.000 0.448 143 A N -0.646 121.731 122.820 -0.738 0.000 1.930 143 A HA 0.041 4.171 4.320 -0.317 0.000 0.217 143 A C 2.157 179.681 177.584 -0.100 0.000 1.175 143 A CA 1.391 53.218 52.037 -0.349 0.000 0.627 143 A CB -0.505 18.361 19.000 -0.223 0.000 0.815 143 A HN 0.479 nan 8.150 nan 0.000 0.443 144 L N -1.022 120.123 121.223 -0.130 0.000 2.156 144 L HA -0.137 4.013 4.340 -0.317 0.000 0.208 144 L C 2.809 179.612 176.870 -0.111 0.000 1.095 144 L CA 0.995 55.794 54.840 -0.069 0.000 0.770 144 L CB -0.450 41.583 42.059 -0.044 0.000 0.914 144 L HN 0.367 nan 8.230 nan 0.000 0.439 145 R N -0.694 119.667 120.500 -0.231 0.000 2.092 145 R HA -0.078 4.072 4.340 -0.317 0.000 0.231 145 R C 0.775 176.830 176.300 -0.407 0.000 1.119 145 R CA 0.866 56.744 56.100 -0.371 0.000 0.970 145 R CB -0.220 29.726 30.300 -0.590 0.000 0.864 145 R HN 0.468 nan 8.270 nan 0.000 0.440 146 H N 0.850 119.928 119.070 0.014 0.000 2.524 146 H HA 0.198 4.565 4.556 -0.316 0.000 0.297 146 H C -0.261 175.100 175.328 0.054 0.000 1.115 146 H CA -0.581 55.492 56.048 0.042 0.000 1.027 146 H CB -0.261 29.547 29.762 0.076 0.000 1.591 146 H HN 0.117 nan 8.280 nan 0.000 0.543 147 N N 1.129 119.886 118.700 0.096 0.000 2.678 147 N HA -0.163 4.386 4.740 -0.317 0.000 0.268 147 N C -0.611 174.973 175.510 0.123 0.000 1.010 147 N CA 0.527 53.631 53.050 0.090 0.000 0.784 147 N CB -0.860 37.672 38.487 0.076 0.000 0.905 147 N HN 0.153 nan 8.380 nan 0.000 0.552 148 V N -0.269 119.730 119.914 0.142 0.000 2.876 148 V HA 0.723 4.653 4.120 -0.317 0.000 0.312 148 V C 0.187 176.369 176.094 0.148 0.000 1.085 148 V CA -1.131 61.281 62.300 0.186 0.000 0.945 148 V CB 2.221 34.233 31.823 0.315 0.000 1.017 148 V HN 0.406 nan 8.190 nan 0.000 0.428 149 A N 5.105 128.017 122.820 0.153 0.000 2.309 149 A HA 0.737 4.867 4.320 -0.317 0.000 0.290 149 A C -2.656 174.932 177.584 0.008 0.000 1.206 149 A CA -1.476 50.609 52.037 0.080 0.000 0.850 149 A CB 0.248 19.292 19.000 0.073 0.000 1.118 149 A HN 0.600 nan 8.150 nan 0.000 0.523 150 P HA 0.231 nan 4.420 nan 0.000 0.280 150 P C -0.616 176.385 177.300 -0.497 0.000 1.300 150 P CA 0.051 63.019 63.100 -0.220 0.000 0.785 150 P CB 0.485 32.132 31.700 -0.088 0.000 0.874 151 I N 4.824 125.021 120.570 -0.621 0.000 2.437 151 I HA 0.427 4.407 4.170 -0.317 0.000 0.298 151 I C 0.204 175.807 176.117 -0.856 0.000 0.984 151 I CA -0.555 60.351 61.300 -0.658 0.000 1.214 151 I CB 0.492 38.160 38.000 -0.554 0.000 1.365 151 I HN 0.236 nan 8.210 nan 0.000 0.469 152 F N 4.882 124.776 119.950 -0.093 0.000 2.611 152 F HA 0.586 4.943 4.527 -0.284 0.000 0.324 152 F C 0.180 175.991 175.800 0.018 0.000 1.061 152 F CA -0.800 57.180 58.000 -0.032 0.000 0.954 152 F CB 1.364 40.369 39.000 0.009 0.000 1.301 152 F HN 0.110 nan 8.300 nan 0.000 0.482 153 I N 1.662 122.364 120.570 0.220 0.000 2.354 153 I HA 0.309 4.289 4.170 -0.317 0.000 0.292 153 I C -0.884 175.333 176.117 0.165 0.000 0.989 153 I CA -0.636 60.767 61.300 0.172 0.000 1.188 153 I CB 1.507 39.526 38.000 0.031 0.000 1.342 153 I HN 0.487 nan 8.210 nan 0.000 0.457 154 C N 9.652 129.059 119.300 0.180 0.000 2.225 154 C HA 0.499 4.769 4.460 -0.317 0.000 0.323 154 C C -2.003 173.048 174.990 0.101 0.000 1.164 154 C CA -2.071 57.019 59.018 0.120 0.000 1.565 154 C CB 0.030 27.833 27.740 0.103 0.000 2.124 154 C HN 0.545 nan 8.230 nan 0.000 0.461 155 P HA 0.177 nan 4.420 nan 0.000 0.269 155 P C -2.015 175.310 177.300 0.042 0.000 1.215 155 P CA -0.811 62.313 63.100 0.041 0.000 0.780 155 P CB 0.495 32.206 31.700 0.018 0.000 0.898 156 P HA -0.156 nan 4.420 nan 0.000 0.221 156 P C 0.555 177.883 177.300 0.046 0.000 1.145 156 P CA 1.489 64.612 63.100 0.038 0.000 0.795 156 P CB -0.122 31.593 31.700 0.024 0.000 0.775 157 N N -0.621 118.100 118.700 0.034 0.000 2.458 157 N HA 0.222 4.771 4.740 -0.317 0.000 0.274 157 N C -0.164 175.372 175.510 0.044 0.000 1.242 157 N CA -0.514 52.558 53.050 0.037 0.000 0.904 157 N CB 0.092 38.590 38.487 0.018 0.000 1.206 157 N HN -0.099 nan 8.380 nan 0.000 0.510 158 A N 1.238 124.092 122.820 0.057 0.000 2.409 158 A HA 0.245 4.375 4.320 -0.317 0.000 0.267 158 A C 0.223 177.853 177.584 0.076 0.000 1.127 158 A CA -0.515 51.557 52.037 0.058 0.000 0.795 158 A CB 0.169 19.203 19.000 0.057 0.000 1.061 158 A HN 0.545 nan 8.150 nan 0.000 0.502 159 D N 1.825 122.262 120.400 0.062 0.000 2.344 159 D HA 0.022 4.472 4.640 -0.317 0.000 0.244 159 D C 0.612 176.965 176.300 0.088 0.000 1.134 159 D CA -0.310 53.732 54.000 0.070 0.000 0.930 159 D CB 0.463 41.290 40.800 0.044 0.000 1.175 159 D HN 0.495 nan 8.370 nan 0.000 0.437 160 D N 0.035 120.500 120.400 0.108 0.000 2.172 160 D HA -0.235 4.215 4.640 -0.317 0.000 0.196 160 D C 1.037 177.384 176.300 0.078 0.000 0.999 160 D CA 1.467 55.550 54.000 0.139 0.000 0.856 160 D CB 0.070 40.951 40.800 0.135 0.000 0.934 160 D HN 0.362 nan 8.370 nan 0.000 0.453 161 D N -0.429 119.991 120.400 0.033 0.000 2.088 161 D HA -0.167 4.283 4.640 -0.317 0.000 0.191 161 D C 2.200 178.498 176.300 -0.004 0.000 0.992 161 D CA 0.809 54.806 54.000 -0.006 0.000 0.831 161 D CB -0.596 40.203 40.800 -0.002 0.000 0.973 161 D HN 0.222 nan 8.370 nan 0.000 0.447 162 L N 1.360 122.595 121.223 0.019 0.000 2.021 162 L HA -0.204 3.946 4.340 -0.317 0.000 0.215 162 L C 2.427 179.311 176.870 0.025 0.000 1.074 162 L CA 1.436 56.289 54.840 0.021 0.000 0.760 162 L CB -0.757 41.320 42.059 0.030 0.000 0.889 162 L HN 0.067 nan 8.230 nan 0.000 0.433 163 L N -0.959 120.301 121.223 0.062 0.000 1.990 163 L HA -0.302 3.848 4.340 -0.317 0.000 0.213 163 L C 2.774 179.702 176.870 0.097 0.000 1.072 163 L CA 1.897 56.799 54.840 0.104 0.000 0.755 163 L CB -0.606 41.560 42.059 0.179 0.000 0.889 163 L HN 0.273 nan 8.230 nan 0.000 0.432 164 R N -0.490 120.021 120.500 0.018 0.000 2.091 164 R HA -0.193 3.957 4.340 -0.317 0.000 0.238 164 R C 2.340 178.503 176.300 -0.229 0.000 1.136 164 R CA 1.497 57.490 56.100 -0.178 0.000 0.959 164 R CB -0.340 29.759 30.300 -0.334 0.000 0.856 164 R HN 0.520 nan 8.270 nan 0.000 0.437 165 Q N 0.544 120.233 119.800 -0.185 0.000 1.948 165 Q HA -0.185 3.965 4.340 -0.317 0.000 0.205 165 Q C 2.254 178.067 176.000 -0.312 0.000 0.992 165 Q CA 1.789 57.434 55.803 -0.263 0.000 0.849 165 Q CB -0.360 28.412 28.738 0.056 0.000 0.918 165 Q HN 0.306 nan 8.270 nan 0.000 0.421 166 I N 1.187 121.692 120.570 -0.108 0.000 2.091 166 I HA -0.394 3.586 4.170 -0.317 0.000 0.240 166 I C 2.573 178.661 176.117 -0.049 0.000 1.046 166 I CA 1.311 62.557 61.300 -0.090 0.000 1.306 166 I CB -0.727 37.282 38.000 0.016 0.000 1.018 166 I HN 0.276 nan 8.210 nan 0.000 0.404 167 A N 0.912 123.711 122.820 -0.035 0.000 1.884 167 A HA -0.328 3.802 4.320 -0.317 0.000 0.219 167 A C 2.504 180.057 177.584 -0.051 0.000 1.197 167 A CA 3.208 55.245 52.037 -0.002 0.000 0.637 167 A CB -1.120 17.917 19.000 0.062 0.000 0.827 167 A HN 0.607 nan 8.150 nan 0.000 0.450 168 S N -1.614 113.967 115.700 -0.199 0.000 2.357 168 S HA -0.139 4.141 4.470 -0.317 0.000 0.221 168 S C 1.920 176.442 174.600 -0.130 0.000 1.031 168 S CA 1.389 59.452 58.200 -0.228 0.000 0.982 168 S CB -0.845 62.107 63.200 -0.413 0.000 0.853 168 S HN 0.522 nan 8.310 nan 0.000 0.458 169 Y N 2.978 123.244 120.300 -0.058 0.000 2.274 169 Y HA 0.273 4.743 4.550 -0.135 0.000 0.290 169 Y C 1.819 177.893 175.900 0.289 0.000 1.145 169 Y CA -0.254 57.839 58.100 -0.012 0.000 1.203 169 Y CB -1.175 37.056 38.460 -0.381 0.000 0.984 169 Y HN 0.426 nan 8.280 nan 0.000 0.533 170 G N 0.646 109.709 108.800 0.440 0.000 2.377 170 G HA2 0.559 4.329 3.960 -0.317 0.000 0.299 170 G HA3 0.559 4.329 3.960 -0.317 0.000 0.299 170 G C -0.185 174.818 174.900 0.172 0.000 1.150 170 G CA -0.698 44.657 45.100 0.426 0.000 0.847 170 G HN -0.117 nan 8.290 nan 0.000 0.501 171 R N 0.274 120.827 120.500 0.088 0.000 2.923 171 R HA 0.756 4.906 4.340 -0.317 0.000 0.252 171 R C 1.007 177.293 176.300 -0.023 0.000 1.130 171 R CA 0.095 56.228 56.100 0.054 0.000 1.043 171 R CB 0.914 31.257 30.300 0.071 0.000 1.205 171 R HN 1.137 nan 8.270 nan 0.000 0.495 172 G N 0.532 109.349 108.800 0.029 0.000 3.377 172 G HA2 -0.360 3.409 3.960 -0.317 0.000 0.304 172 G HA3 -0.360 3.409 3.960 -0.317 0.000 0.304 172 G C -0.435 174.452 174.900 -0.022 0.000 1.366 172 G CA 0.959 46.030 45.100 -0.048 0.000 1.020 172 G HN 0.706 nan 8.290 nan 0.000 0.621 173 Y N -0.557 119.566 120.300 -0.296 0.000 2.698 173 Y HA 0.830 5.193 4.550 -0.311 0.000 0.332 173 Y C -0.242 175.642 175.900 -0.026 0.000 1.119 173 Y CA -0.452 57.598 58.100 -0.084 0.000 1.109 173 Y CB 1.188 39.559 38.460 -0.147 0.000 1.308 173 Y HN 0.499 nan 8.280 nan 0.000 0.499 174 T N 1.754 116.444 114.554 0.228 0.000 2.841 174 T HA 0.211 4.371 4.350 -0.317 0.000 0.285 174 T C -1.931 172.954 174.700 0.308 0.000 0.991 174 T CA -0.408 61.770 62.100 0.129 0.000 0.966 174 T CB 0.597 69.520 68.868 0.092 0.000 0.962 174 T HN 0.596 nan 8.240 nan 0.000 0.438 175 Y N 3.996 124.408 120.300 0.186 0.000 2.556 175 Y HA 0.479 4.837 4.550 -0.321 0.000 0.352 175 Y C -0.481 175.501 175.900 0.136 0.000 1.006 175 Y CA -1.428 56.817 58.100 0.243 0.000 1.277 175 Y CB 0.113 38.709 38.460 0.227 0.000 1.136 175 Y HN 0.479 nan 8.280 nan 0.000 0.523 176 L N 7.358 128.606 121.223 0.042 0.000 2.278 176 L HA 0.293 4.443 4.340 -0.317 0.000 0.287 176 L C -1.008 175.923 176.870 0.102 0.000 1.072 176 L CA -0.425 54.459 54.840 0.073 0.000 0.819 176 L CB 0.346 42.406 42.059 0.001 0.000 1.176 176 L HN 0.608 nan 8.230 nan 0.000 0.435 177 L N 5.143 126.483 121.223 0.195 0.000 2.360 177 L HA 0.363 4.512 4.340 -0.317 0.000 0.276 177 L C 0.482 177.406 176.870 0.091 0.000 1.121 177 L CA 0.368 55.317 54.840 0.183 0.000 0.845 177 L CB 0.810 42.934 42.059 0.108 0.000 1.143 177 L HN 0.849 nan 8.230 nan 0.000 0.452 178 S N 3.898 119.667 115.700 0.115 0.000 2.593 178 S HA 0.257 4.537 4.470 -0.317 0.000 0.269 178 S C 0.861 175.494 174.600 0.055 0.000 1.334 178 S CA -0.239 58.025 58.200 0.107 0.000 1.015 178 S CB 0.618 63.935 63.200 0.195 0.000 0.912 178 S HN 0.684 nan 8.310 nan 0.000 0.541 179 R N 0.182 120.719 120.500 0.060 0.000 2.362 179 R HA 0.288 4.438 4.340 -0.317 0.000 0.204 179 R C 0.908 177.238 176.300 0.051 0.000 1.088 179 R CA 0.920 57.043 56.100 0.038 0.000 1.121 179 R CB -1.299 29.026 30.300 0.042 0.000 0.954 179 R HN 0.651 nan 8.270 nan 0.000 0.478 180 A N -0.725 122.152 122.820 0.095 0.000 2.382 180 A HA 0.501 4.630 4.320 -0.317 0.000 0.228 180 A C 0.832 178.442 177.584 0.044 0.000 1.217 180 A CA 0.208 52.360 52.037 0.192 0.000 0.923 180 A CB 0.325 19.551 19.000 0.377 0.000 0.979 180 A HN 0.465 nan 8.150 nan 0.000 0.515 190 A N 2.385 125.212 122.820 0.011 0.000 2.396 190 A HA 0.589 4.719 4.320 -0.317 0.000 0.279 190 A C 0.201 177.800 177.584 0.024 0.000 1.165 190 A CA -0.157 51.893 52.037 0.021 0.000 0.824 190 A CB -0.643 18.369 19.000 0.020 0.000 1.100 190 A HN 1.091 nan 8.150 nan 0.000 0.516 191 L N 3.899 125.145 121.223 0.040 0.000 2.417 191 L HA 0.362 4.512 4.340 -0.317 0.000 0.268 191 L C -1.793 175.112 176.870 0.058 0.000 1.158 191 L CA -1.928 52.934 54.840 0.037 0.000 0.819 191 L CB 0.125 42.227 42.059 0.071 0.000 1.112 191 L HN 0.476 nan 8.230 nan 0.000 0.458 192 P HA -0.017 nan 4.420 nan 0.000 0.262 192 P C 0.587 177.928 177.300 0.069 0.000 1.182 192 P CA -0.008 63.121 63.100 0.048 0.000 0.761 192 P CB 0.671 32.392 31.700 0.035 0.000 0.795 193 L N 1.955 123.207 121.223 0.048 0.000 2.757 193 L HA -0.155 3.995 4.340 -0.317 0.000 0.243 193 L C 1.896 178.779 176.870 0.021 0.000 1.182 193 L CA 0.920 55.782 54.840 0.036 0.000 0.851 193 L CB -1.231 40.844 42.059 0.027 0.000 0.989 193 L HN 0.463 nan 8.230 nan 0.000 0.457 194 N N -1.140 117.582 118.700 0.037 0.000 2.436 194 N HA -0.129 4.420 4.740 -0.317 0.000 0.178 194 N C 1.766 177.290 175.510 0.022 0.000 1.026 194 N CA 0.449 53.510 53.050 0.020 0.000 0.880 194 N CB -0.011 38.491 38.487 0.024 0.000 1.061 194 N HN 0.355 nan 8.380 nan 0.000 0.434 195 H N 2.444 121.497 119.070 -0.028 0.000 2.319 195 H HA -0.060 4.306 4.556 -0.316 0.000 0.297 195 H C 1.972 177.269 175.328 -0.052 0.000 1.097 195 H CA 1.438 57.463 56.048 -0.038 0.000 1.285 195 H CB -0.245 29.502 29.762 -0.025 0.000 1.368 195 H HN 0.010 nan 8.280 nan 0.000 0.495 196 L N 0.070 121.165 121.223 -0.213 0.000 1.970 196 L HA -0.163 3.987 4.340 -0.317 0.000 0.212 196 L C 2.799 179.538 176.870 -0.218 0.000 1.071 196 L CA 1.465 56.154 54.840 -0.252 0.000 0.751 196 L CB -1.550 40.463 42.059 -0.075 0.000 0.889 196 L HN 0.300 nan 8.230 nan 0.000 0.432 197 V N 0.468 120.302 119.914 -0.134 0.000 2.317 197 V HA -0.331 3.598 4.120 -0.317 0.000 0.251 197 V C 2.844 178.844 176.094 -0.157 0.000 1.065 197 V CA 1.807 64.035 62.300 -0.120 0.000 1.049 197 V CB -1.052 30.722 31.823 -0.083 0.000 0.651 197 V HN 0.512 nan 8.190 nan 0.000 0.450 198 A N -0.714 122.000 122.820 -0.175 0.000 1.855 198 A HA -0.178 3.951 4.320 -0.317 0.000 0.215 198 A C 2.202 179.609 177.584 -0.295 0.000 1.191 198 A CA 1.544 53.469 52.037 -0.187 0.000 0.613 198 A CB -0.502 18.416 19.000 -0.138 0.000 0.829 198 A HN 0.353 nan 8.150 nan 0.000 0.442 199 K N -0.095 120.051 120.400 -0.424 0.000 2.442 199 K HA -0.036 4.094 4.320 -0.317 0.000 0.199 199 K C 1.627 177.882 176.600 -0.575 0.000 1.044 199 K CA 0.824 56.758 56.287 -0.588 0.000 0.941 199 K CB -0.506 31.616 32.500 -0.631 0.000 0.759 199 K HN 0.617 nan 8.250 nan 0.000 0.472 200 L N -0.287 120.738 121.223 -0.330 0.000 2.200 200 L HA -0.029 4.121 4.340 -0.317 0.000 0.200 200 L C 2.084 178.848 176.870 -0.177 0.000 1.072 200 L CA 0.544 55.263 54.840 -0.202 0.000 0.787 200 L CB -0.367 41.621 42.059 -0.119 0.000 0.957 200 L HN 0.025 nan 8.230 nan 0.000 0.459 201 K N 0.423 120.721 120.400 -0.169 0.000 2.127 201 K HA -0.282 3.847 4.320 -0.317 0.000 0.208 201 K C 1.934 178.460 176.600 -0.124 0.000 1.047 201 K CA 1.860 58.073 56.287 -0.123 0.000 0.927 201 K CB -0.124 32.308 32.500 -0.113 0.000 0.716 201 K HN 0.325 nan 8.250 nan 0.000 0.450 202 E N 0.200 120.265 120.200 -0.225 0.000 2.015 202 E HA -0.152 4.007 4.350 -0.317 0.000 0.191 202 E C 0.519 177.092 176.600 -0.045 0.000 0.991 202 E CA 0.953 57.222 56.400 -0.219 0.000 0.802 202 E CB 0.097 29.514 29.700 -0.471 0.000 0.759 202 E HN 0.284 nan 8.360 nan 0.000 0.447 203 Y N 1.310 121.579 120.300 -0.052 0.000 2.740 203 Y HA 0.212 4.630 4.550 -0.220 0.000 0.356 203 Y C -0.215 175.654 175.900 -0.051 0.000 1.101 203 Y CA -0.462 57.605 58.100 -0.055 0.000 1.477 203 Y CB -1.339 37.080 38.460 -0.068 0.000 1.296 203 Y HN 0.073 nan 8.280 nan 0.000 0.507 204 N N -0.362 118.380 118.700 0.070 0.000 2.701 204 N HA -0.217 4.333 4.740 -0.317 0.000 0.252 204 N C 0.084 175.613 175.510 0.031 0.000 1.002 204 N CA 0.778 53.848 53.050 0.034 0.000 0.758 204 N CB -0.806 37.702 38.487 0.035 0.000 0.937 204 N HN 0.473 nan 8.380 nan 0.000 0.538 205 A N -0.329 122.505 122.820 0.023 0.000 2.322 205 A HA 0.751 4.881 4.320 -0.317 0.000 0.269 205 A C 0.958 178.551 177.584 0.016 0.000 1.094 205 A CA -0.050 52.003 52.037 0.027 0.000 0.807 205 A CB 0.496 19.511 19.000 0.026 0.000 1.047 205 A HN 0.582 nan 8.150 nan 0.000 0.487 206 A N 2.016 124.858 122.820 0.037 0.000 2.547 206 A HA 0.456 4.586 4.320 -0.317 0.000 0.233 206 A C -2.289 175.295 177.584 0.001 0.000 1.067 206 A CA -0.700 51.365 52.037 0.046 0.000 0.763 206 A CB -0.866 18.169 19.000 0.059 0.000 1.007 206 A HN 0.601 nan 8.150 nan 0.000 0.506 207 P HA 0.110 nan 4.420 nan 0.000 0.261 207 P C -2.425 174.794 177.300 -0.135 0.000 1.183 207 P CA -0.339 62.588 63.100 -0.288 0.000 0.761 207 P CB 0.197 31.328 31.700 -0.947 0.000 0.785 208 P HA 0.176 nan 4.420 nan 0.000 0.287 208 P C -0.939 176.336 177.300 -0.042 0.000 1.281 208 P CA 0.137 63.223 63.100 -0.023 0.000 0.781 208 P CB 0.848 32.524 31.700 -0.040 0.000 0.903 209 L N 3.408 124.633 121.223 0.004 0.000 2.295 209 L HA 0.351 4.501 4.340 -0.317 0.000 0.281 209 L C 0.952 177.684 176.870 -0.229 0.000 1.018 209 L CA -0.579 54.204 54.840 -0.095 0.000 0.841 209 L CB 1.376 43.339 42.059 -0.159 0.000 1.218 209 L HN 0.383 nan 8.230 nan 0.000 0.424 210 Q N 2.394 122.092 119.800 -0.169 0.000 2.304 210 Q HA 0.498 4.648 4.340 -0.317 0.000 0.260 210 Q C -0.318 175.543 176.000 -0.231 0.000 0.965 210 Q CA -0.185 55.509 55.803 -0.181 0.000 0.898 210 Q CB 1.485 30.187 28.738 -0.060 0.000 1.196 210 Q HN 0.765 nan 8.270 nan 0.000 0.402 211 G N 2.266 110.890 108.800 -0.293 0.000 2.658 211 G HA2 0.653 4.423 3.960 -0.317 0.000 0.292 211 G HA3 0.653 4.423 3.960 -0.317 0.000 0.292 211 G C -1.468 173.592 174.900 0.266 0.000 1.320 211 G CA -0.656 44.390 45.100 -0.091 0.000 0.933 211 G HN 0.774 nan 8.290 nan 0.000 0.476 212 F N -0.456 119.552 119.950 0.096 0.000 2.161 212 F HA 0.157 4.495 4.527 -0.315 0.000 0.526 212 F C 0.953 176.787 175.800 0.057 0.000 1.294 212 F CA 1.074 59.125 58.000 0.086 0.000 1.685 212 F CB -0.459 38.608 39.000 0.113 0.000 2.699 212 F HN 2.194 nan 8.300 nan 0.000 0.723 213 G N 5.061 113.593 108.800 -0.446 0.000 2.160 213 G HA2 -0.277 3.493 3.960 -0.317 0.000 0.251 213 G HA3 -0.277 3.493 3.960 -0.317 0.000 0.251 213 G C -0.094 174.777 174.900 -0.048 0.000 1.008 213 G CA 0.098 45.046 45.100 -0.254 0.000 0.724 213 G HN 1.101 nan 8.290 nan 0.000 0.514 214 I N 1.910 122.480 120.570 -0.001 0.000 2.412 214 I HA 0.383 4.363 4.170 -0.317 0.000 0.279 214 I C 0.822 177.009 176.117 0.116 0.000 1.063 214 I CA 0.112 61.450 61.300 0.064 0.000 1.193 214 I CB 1.415 39.466 38.000 0.085 0.000 1.370 214 I HN 0.237 nan 8.210 nan 0.000 0.479 215 S N 3.506 119.274 115.700 0.114 0.000 2.751 215 S HA 0.745 5.024 4.470 -0.317 0.000 0.247 215 S C -0.133 174.586 174.600 0.198 0.000 1.103 215 S CA -0.532 57.790 58.200 0.203 0.000 1.090 215 S CB 0.724 63.997 63.200 0.121 0.000 0.928 215 S HN 0.509 nan 8.310 nan 0.000 0.502 216 A N 1.397 124.288 122.820 0.118 0.000 2.547 216 A HA 0.810 4.940 4.320 -0.317 0.000 0.297 216 A C -2.727 174.854 177.584 -0.005 0.000 1.056 216 A CA -1.611 50.461 52.037 0.057 0.000 0.688 216 A CB 0.910 19.937 19.000 0.046 0.000 1.282 216 A HN 0.109 nan 8.150 nan 0.000 0.400 217 P HA -0.151 nan 4.420 nan 0.000 0.217 217 P C 0.460 177.734 177.300 -0.043 0.000 1.148 217 P CA 1.755 64.800 63.100 -0.092 0.000 0.828 217 P CB 0.251 31.886 31.700 -0.109 0.000 0.783 218 D N -0.629 119.759 120.400 -0.020 0.000 2.108 218 D HA -0.216 4.234 4.640 -0.317 0.000 0.190 218 D C 2.097 178.400 176.300 0.004 0.000 0.995 218 D CA 1.405 55.402 54.000 -0.006 0.000 0.834 218 D CB -0.684 40.119 40.800 0.004 0.000 0.967 218 D HN 0.261 nan 8.370 nan 0.000 0.446 219 Q N -0.182 119.627 119.800 0.016 0.000 2.124 219 Q HA -0.095 4.055 4.340 -0.317 0.000 0.202 219 Q C 2.287 178.305 176.000 0.030 0.000 0.977 219 Q CA 0.820 56.640 55.803 0.028 0.000 0.850 219 Q CB 0.028 28.791 28.738 0.042 0.000 0.901 219 Q HN 0.186 nan 8.270 nan 0.000 0.429 220 V N 1.075 121.005 119.914 0.026 0.000 2.358 220 V HA -0.217 3.712 4.120 -0.317 0.000 0.246 220 V C 2.273 178.375 176.094 0.013 0.000 1.047 220 V CA 1.411 63.730 62.300 0.033 0.000 1.035 220 V CB -0.506 31.329 31.823 0.020 0.000 0.658 220 V HN 0.246 nan 8.190 nan 0.000 0.452 221 K N 0.722 121.118 120.400 -0.005 0.000 2.063 221 K HA -0.162 3.968 4.320 -0.317 0.000 0.208 221 K C 2.148 178.747 176.600 -0.001 0.000 1.048 221 K CA 1.953 58.234 56.287 -0.010 0.000 0.928 221 K CB -0.520 31.969 32.500 -0.017 0.000 0.713 221 K HN 0.454 nan 8.250 nan 0.000 0.442 222 A N 0.610 123.433 122.820 0.005 0.000 1.897 222 A HA 0.035 4.165 4.320 -0.317 0.000 0.215 222 A C 2.373 179.963 177.584 0.009 0.000 1.181 222 A CA 1.757 53.799 52.037 0.007 0.000 0.620 222 A CB -0.695 18.312 19.000 0.012 0.000 0.821 222 A HN 0.351 nan 8.150 nan 0.000 0.443 223 A N 0.122 122.951 122.820 0.014 0.000 1.884 223 A HA -0.205 3.925 4.320 -0.317 0.000 0.219 223 A C 1.978 179.563 177.584 0.002 0.000 1.197 223 A CA 2.102 54.146 52.037 0.012 0.000 0.637 223 A CB -0.681 18.331 19.000 0.020 0.000 0.827 223 A HN 0.419 nan 8.150 nan 0.000 0.450 224 I N 0.499 121.072 120.570 0.004 0.000 2.315 224 I HA -0.189 3.791 4.170 -0.317 0.000 0.248 224 I C 1.812 177.924 176.117 -0.008 0.000 1.117 224 I CA 1.500 62.798 61.300 -0.003 0.000 1.404 224 I CB -0.526 37.476 38.000 0.005 0.000 1.071 224 I HN 0.297 nan 8.210 nan 0.000 0.419 225 D N 0.645 121.042 120.400 -0.005 0.000 2.149 225 D HA -0.141 4.309 4.640 -0.317 0.000 0.198 225 D C 2.177 178.472 176.300 -0.009 0.000 0.990 225 D CA 1.536 55.532 54.000 -0.006 0.000 0.839 225 D CB -0.198 40.600 40.800 -0.003 0.000 0.948 225 D HN 0.364 nan 8.370 nan 0.000 0.460 226 A N -0.048 122.768 122.820 -0.007 0.000 2.225 226 A HA 0.189 4.319 4.320 -0.317 0.000 0.215 226 A C 1.852 179.424 177.584 -0.020 0.000 1.164 226 A CA 1.651 53.683 52.037 -0.008 0.000 0.710 226 A CB -0.356 18.643 19.000 -0.002 0.000 0.780 226 A HN 0.339 nan 8.150 nan 0.000 0.473 227 G N -2.764 106.020 108.800 -0.026 0.000 2.179 227 G HA2 0.141 3.911 3.960 -0.317 0.000 0.220 227 G HA3 0.141 3.911 3.960 -0.317 0.000 0.220 227 G C 0.421 175.287 174.900 -0.057 0.000 0.990 227 G CA 0.255 45.331 45.100 -0.041 0.000 0.646 227 G HN 1.570 nan 8.290 nan 0.000 0.517 228 A N 0.167 122.958 122.820 -0.049 0.000 2.386 228 A HA 0.787 4.917 4.320 -0.317 0.000 0.248 228 A C 1.565 179.103 177.584 -0.077 0.000 1.082 228 A CA 1.024 53.024 52.037 -0.063 0.000 0.789 228 A CB 0.675 19.649 19.000 -0.044 0.000 1.025 228 A HN 1.737 nan 8.150 nan 0.000 0.490 229 A N 0.686 123.432 122.820 -0.123 0.000 2.251 229 A HA 0.527 4.657 4.320 -0.317 0.000 0.209 229 A C 0.992 178.554 177.584 -0.037 0.000 1.187 229 A CA 0.987 52.925 52.037 -0.165 0.000 0.823 229 A CB -0.627 18.095 19.000 -0.463 0.000 0.846 229 A HN 2.350 nan 8.150 nan 0.000 0.486 230 G N -2.590 106.205 108.800 -0.009 0.000 2.361 230 G HA2 0.597 4.367 3.960 -0.317 0.000 0.299 230 G HA3 0.597 4.367 3.960 -0.317 0.000 0.299 230 G C -0.973 173.931 174.900 0.006 0.000 1.544 230 G CA -0.064 45.061 45.100 0.042 0.000 0.860 230 G HN 1.008 nan 8.290 nan 0.000 0.610 231 A N -0.107 122.739 122.820 0.043 0.000 2.354 231 A HA 0.954 5.084 4.320 -0.317 0.000 0.321 231 A C -0.493 177.083 177.584 -0.014 0.000 1.125 231 A CA -0.788 51.269 52.037 0.032 0.000 0.799 231 A CB 1.144 20.210 19.000 0.111 0.000 1.293 231 A HN 0.990 nan 8.150 nan 0.000 0.452 232 I N 0.516 121.071 120.570 -0.026 0.000 2.582 232 I HA 0.526 4.506 4.170 -0.317 0.000 0.292 232 I C -0.161 175.994 176.117 0.064 0.000 1.066 232 I CA -0.380 60.894 61.300 -0.044 0.000 1.053 232 I CB 2.204 40.172 38.000 -0.054 0.000 1.241 232 I HN 0.546 nan 8.210 nan 0.000 0.421 233 S N 2.543 118.310 115.700 0.111 0.000 2.549 233 S HA 0.822 5.102 4.470 -0.317 0.000 0.280 233 S C 0.118 174.828 174.600 0.184 0.000 1.109 233 S CA 0.019 58.333 58.200 0.192 0.000 0.905 233 S CB 1.940 65.388 63.200 0.413 0.000 1.081 233 S HN 0.907 nan 8.310 nan 0.000 0.477 234 G N 1.229 110.095 108.800 0.110 0.000 2.316 234 G HA2 0.060 3.830 3.960 -0.317 0.000 0.196 234 G HA3 0.060 3.830 3.960 -0.317 0.000 0.196 234 G C 1.313 176.253 174.900 0.066 0.000 1.478 234 G CA 0.799 46.001 45.100 0.169 0.000 0.595 234 G HN 0.727 nan 8.290 nan 0.000 1.111 235 S N 1.471 117.157 115.700 -0.023 0.000 2.351 235 S HA -0.066 4.214 4.470 -0.317 0.000 0.220 235 S C 2.757 177.308 174.600 -0.081 0.000 1.035 235 S CA 2.417 60.585 58.200 -0.053 0.000 1.031 235 S CB -0.626 62.522 63.200 -0.088 0.000 0.928 235 S HN 0.842 nan 8.310 nan 0.000 0.433 236 A N 2.157 124.902 122.820 -0.126 0.000 1.903 236 A HA -0.095 4.035 4.320 -0.317 0.000 0.219 236 A C 2.201 179.550 177.584 -0.391 0.000 1.191 236 A CA 1.873 53.739 52.037 -0.285 0.000 0.638 236 A CB -0.956 17.785 19.000 -0.432 0.000 0.823 236 A HN 0.627 nan 8.150 nan 0.000 0.451 237 I N -0.156 120.210 120.570 -0.341 0.000 2.335 237 I HA -0.196 3.783 4.170 -0.317 0.000 0.251 237 I C 2.438 178.493 176.117 -0.103 0.000 1.129 237 I CA 1.291 62.457 61.300 -0.225 0.000 1.402 237 I CB -1.308 36.674 38.000 -0.030 0.000 1.069 237 I HN 0.174 nan 8.210 nan 0.000 0.424 238 V N 0.744 120.625 119.914 -0.055 0.000 2.283 238 V HA -0.194 3.736 4.120 -0.317 0.000 0.243 238 V C 2.572 178.644 176.094 -0.037 0.000 1.039 238 V CA 1.359 63.649 62.300 -0.017 0.000 1.016 238 V CB -0.652 31.180 31.823 0.015 0.000 0.650 238 V HN 0.269 nan 8.190 nan 0.000 0.449 239 K N 0.125 120.489 120.400 -0.061 0.000 2.059 239 K HA -0.181 3.949 4.320 -0.317 0.000 0.212 239 K C 2.047 178.619 176.600 -0.046 0.000 1.050 239 K CA 1.865 58.118 56.287 -0.057 0.000 0.927 239 K CB -0.755 31.703 32.500 -0.069 0.000 0.714 239 K HN 0.423 nan 8.250 nan 0.000 0.447 240 I N 0.764 121.300 120.570 -0.057 0.000 2.179 240 I HA -0.275 3.705 4.170 -0.317 0.000 0.242 240 I C 2.308 178.478 176.117 0.088 0.000 1.088 240 I CA 1.102 62.419 61.300 0.030 0.000 1.357 240 I CB -0.241 37.750 38.000 -0.014 0.000 1.051 240 I HN 0.084 nan 8.210 nan 0.000 0.409 241 I N 0.344 120.931 120.570 0.029 0.000 2.361 241 I HA -0.299 3.681 4.170 -0.317 0.000 0.251 241 I C 2.513 178.650 176.117 0.033 0.000 1.133 241 I CA 1.312 62.636 61.300 0.041 0.000 1.413 241 I CB -0.356 37.651 38.000 0.012 0.000 1.073 241 I HN 0.324 nan 8.210 nan 0.000 0.424 242 E N 0.828 121.029 120.200 0.002 0.000 2.015 242 E HA -0.242 3.918 4.350 -0.317 0.000 0.191 242 E C 2.154 178.721 176.600 -0.055 0.000 0.991 242 E CA 1.088 57.476 56.400 -0.020 0.000 0.802 242 E CB 0.024 29.707 29.700 -0.028 0.000 0.759 242 E HN 0.506 nan 8.360 nan 0.000 0.447 243 Q N -0.775 118.958 119.800 -0.113 0.000 2.364 243 Q HA -0.130 4.020 4.340 -0.317 0.000 0.209 243 Q C 0.697 176.444 176.000 -0.422 0.000 0.977 243 Q CA 0.787 56.428 55.803 -0.270 0.000 0.885 243 Q CB 0.089 28.609 28.738 -0.363 0.000 0.941 243 Q HN 0.417 nan 8.270 nan 0.000 0.464 244 H N -0.851 118.212 119.070 -0.011 0.000 2.510 244 H HA 0.187 4.552 4.556 -0.317 0.000 0.266 244 H C 0.692 176.015 175.328 -0.007 0.000 1.146 244 H CA -0.180 55.863 56.048 -0.007 0.000 0.993 244 H CB 0.364 30.123 29.762 -0.006 0.000 1.727 244 H HN 0.169 nan 8.280 nan 0.000 0.590 245 I N 0.660 121.263 120.570 0.056 0.000 3.528 245 I HA -0.111 3.869 4.170 -0.317 0.000 0.298 245 I C 0.406 176.542 176.117 0.031 0.000 1.281 245 I CA 0.531 61.854 61.300 0.037 0.000 1.269 245 I CB 0.046 38.054 38.000 0.014 0.000 1.013 245 I HN 0.156 nan 8.210 nan 0.000 0.512 246 N N 0.398 119.124 118.700 0.043 0.000 2.211 246 N HA 0.089 4.639 4.740 -0.317 0.000 0.216 246 N C -0.285 175.253 175.510 0.047 0.000 1.240 246 N CA 0.171 53.241 53.050 0.033 0.000 0.895 246 N CB 0.640 39.140 38.487 0.021 0.000 1.102 246 N HN 0.302 nan 8.380 nan 0.000 0.498 247 E N 0.930 121.178 120.200 0.080 0.000 2.561 247 E HA 0.255 4.415 4.350 -0.317 0.000 0.225 247 E C -1.950 174.678 176.600 0.046 0.000 1.035 247 E CA -1.680 54.764 56.400 0.074 0.000 0.904 247 E CB 1.590 31.366 29.700 0.127 0.000 1.291 247 E HN 0.034 nan 8.360 nan 0.000 0.444 248 P HA -0.285 nan 4.420 nan 0.000 0.216 248 P C 1.181 178.477 177.300 -0.006 0.000 1.154 248 P CA 1.275 64.382 63.100 0.012 0.000 0.865 248 P CB 0.389 32.094 31.700 0.008 0.000 0.789 249 E N -0.429 119.766 120.200 -0.009 0.000 2.112 249 E HA -0.131 4.029 4.350 -0.317 0.000 0.190 249 E C 1.733 178.301 176.600 -0.053 0.000 0.979 249 E CA 0.817 57.204 56.400 -0.022 0.000 0.814 249 E CB -0.071 29.621 29.700 -0.013 0.000 0.762 249 E HN 0.140 nan 8.360 nan 0.000 0.460 250 K N 0.377 120.738 120.400 -0.065 0.000 2.062 250 K HA -0.079 4.050 4.320 -0.317 0.000 0.205 250 K C 2.266 178.660 176.600 -0.344 0.000 1.051 250 K CA 1.205 57.396 56.287 -0.161 0.000 0.941 250 K CB -0.186 32.261 32.500 -0.088 0.000 0.719 250 K HN 0.218 nan 8.250 nan 0.000 0.440 251 M N 1.255 120.722 119.600 -0.222 0.000 2.106 251 M HA -0.224 4.066 4.480 -0.317 0.000 0.259 251 M C 1.781 178.002 176.300 -0.133 0.000 1.068 251 M CA 1.668 56.866 55.300 -0.169 0.000 1.100 251 M CB -0.079 32.532 32.600 0.018 0.000 1.351 251 M HN 0.129 nan 8.290 nan 0.000 0.404 252 L N -0.161 121.010 121.223 -0.086 0.000 2.093 252 L HA -0.124 4.026 4.340 -0.317 0.000 0.208 252 L C 2.801 179.642 176.870 -0.049 0.000 1.085 252 L CA 1.012 55.825 54.840 -0.045 0.000 0.755 252 L CB -1.031 41.012 42.059 -0.026 0.000 0.904 252 L HN 0.412 nan 8.230 nan 0.000 0.435 253 A N 0.323 123.091 122.820 -0.087 0.000 1.877 253 A HA -0.185 3.945 4.320 -0.317 0.000 0.216 253 A C 2.564 180.113 177.584 -0.058 0.000 1.186 253 A CA 1.779 53.774 52.037 -0.069 0.000 0.620 253 A CB -0.710 18.238 19.000 -0.086 0.000 0.822 253 A HN 0.389 nan 8.150 nan 0.000 0.443 254 A N -0.288 122.456 122.820 -0.127 0.000 1.908 254 A HA -0.084 4.046 4.320 -0.317 0.000 0.218 254 A C 2.186 179.804 177.584 0.058 0.000 1.181 254 A CA 1.616 53.622 52.037 -0.051 0.000 0.627 254 A CB -0.619 18.311 19.000 -0.116 0.000 0.818 254 A HN 0.486 nan 8.150 nan 0.000 0.445 255 L N -1.132 120.119 121.223 0.046 0.000 2.093 255 L HA -0.163 3.987 4.340 -0.317 0.000 0.208 255 L C 2.534 179.496 176.870 0.154 0.000 1.085 255 L CA 1.602 56.522 54.840 0.133 0.000 0.755 255 L CB -0.402 41.706 42.059 0.082 0.000 0.904 255 L HN 0.329 nan 8.230 nan 0.000 0.435 256 K N -0.434 120.008 120.400 0.071 0.000 2.147 256 K HA -0.112 4.018 4.320 -0.317 0.000 0.205 256 K C 1.954 178.575 176.600 0.036 0.000 1.049 256 K CA 0.940 57.254 56.287 0.046 0.000 0.936 256 K CB -0.083 32.426 32.500 0.015 0.000 0.722 256 K HN 0.087 nan 8.250 nan 0.000 0.446 257 V N 0.587 120.530 119.914 0.048 0.000 2.719 257 V HA -0.158 3.772 4.120 -0.317 0.000 0.252 257 V C 1.723 177.848 176.094 0.052 0.000 1.065 257 V CA 1.123 63.443 62.300 0.035 0.000 1.086 257 V CB -0.389 31.457 31.823 0.039 0.000 0.700 257 V HN 0.227 nan 8.190 nan 0.000 0.467 258 F N 0.671 120.606 119.950 -0.026 0.000 2.113 258 F HA -0.106 4.231 4.527 -0.318 0.000 0.297 258 F C 2.036 177.779 175.800 -0.095 0.000 1.103 258 F CA 1.611 59.591 58.000 -0.033 0.000 1.248 258 F CB -0.414 38.594 39.000 0.013 0.000 0.999 258 F HN -0.050 nan 8.300 nan 0.000 0.475 259 V N 1.230 120.978 119.914 -0.277 0.000 2.231 259 V HA -0.370 3.560 4.120 -0.317 0.000 0.239 259 V C 2.318 178.107 176.094 -0.510 0.000 1.035 259 V CA 2.334 64.353 62.300 -0.469 0.000 0.989 259 V CB -1.211 30.578 31.823 -0.057 0.000 0.636 259 V HN 0.405 nan 8.190 nan 0.000 0.457 260 Q N 0.245 119.889 119.800 -0.259 0.000 2.195 260 Q HA -0.309 3.840 4.340 -0.317 0.000 0.220 260 Q C 0.105 175.941 176.000 -0.274 0.000 1.070 260 Q CA 2.860 58.538 55.803 -0.209 0.000 0.945 260 Q CB -2.335 26.328 28.738 -0.124 0.000 1.085 260 Q HN 0.605 nan 8.270 nan 0.000 0.452 261 P HA -0.207 nan 4.420 nan 0.000 0.211 261 P C 1.440 178.513 177.300 -0.379 0.000 1.179 261 P CA 1.622 64.558 63.100 -0.272 0.000 0.910 261 P CB -0.258 31.303 31.700 -0.233 0.000 0.785 262 M N -0.136 119.096 119.600 -0.613 0.000 2.113 262 M HA -0.215 4.075 4.480 -0.317 0.000 0.255 262 M C 2.228 178.115 176.300 -0.689 0.000 1.073 262 M CA 2.022 56.860 55.300 -0.769 0.000 1.091 262 M CB -1.829 29.930 32.600 -1.402 0.000 1.309 262 M HN -0.034 nan 8.290 nan 0.000 0.407 263 K N 0.466 120.394 120.400 -0.786 0.000 2.103 263 K HA -0.037 4.093 4.320 -0.317 0.000 0.207 263 K C 1.803 178.292 176.600 -0.185 0.000 1.048 263 K CA 1.869 57.929 56.287 -0.378 0.000 0.930 263 K CB -0.644 31.719 32.500 -0.228 0.000 0.716 263 K HN 0.286 nan 8.250 nan 0.000 0.444 264 A N 0.319 123.021 122.820 -0.198 0.000 2.015 264 A HA 0.066 4.196 4.320 -0.317 0.000 0.219 264 A C 2.187 179.711 177.584 -0.099 0.000 1.163 264 A CA 1.515 53.480 52.037 -0.120 0.000 0.646 264 A CB -0.771 18.159 19.000 -0.117 0.000 0.806 264 A HN 0.397 nan 8.150 nan 0.000 0.448 265 A N -0.173 122.569 122.820 -0.131 0.000 2.248 265 A HA 0.059 4.189 4.320 -0.317 0.000 0.210 265 A C 1.872 179.428 177.584 -0.048 0.000 1.174 265 A CA 1.744 53.727 52.037 -0.089 0.000 0.750 265 A CB -0.934 18.001 19.000 -0.108 0.000 0.780 265 A HN 0.756 nan 8.150 nan 0.000 0.478 266 T N -3.320 111.212 114.554 -0.036 0.000 3.176 266 T HA 0.416 4.576 4.350 -0.317 0.000 0.263 266 T C 0.494 175.196 174.700 0.003 0.000 1.021 266 T CA -0.518 61.583 62.100 0.002 0.000 0.905 266 T CB -0.088 68.804 68.868 0.040 0.000 1.057 266 T HN 0.405 nan 8.240 nan 0.000 0.558 267 R N 1.223 121.716 120.500 -0.011 0.000 2.923 267 R HA 0.667 4.817 4.340 -0.317 0.000 0.252 267 R C 0.249 176.545 176.300 -0.008 0.000 1.130 267 R CA -0.261 55.835 56.100 -0.006 0.000 1.043 267 R CB 1.315 31.609 30.300 -0.011 0.000 1.205 267 R HN 0.460 nan 8.270 nan 0.000 0.495 268 S N 0.000 115.698 115.700 -0.004 0.000 2.498 268 S HA 0.000 4.280 4.470 -0.317 0.000 0.327 268 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 268 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517