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 3l0k_1_A DATA FIRST_RESID -1 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 0.000 176.301 176.300 0.001 0.000 1.140 -1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 -1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 0 E N 1.641 121.834 120.200 -0.012 0.000 2.376 0 E HA 0.643 4.998 4.350 0.008 0.000 0.266 0 E C -0.978 175.607 176.600 -0.025 0.000 1.009 0 E CA 0.116 56.507 56.400 -0.015 0.000 0.902 0 E CB 0.399 30.073 29.700 -0.043 0.000 0.972 0 E HN 0.672 nan 8.360 nan 0.000 0.439 1 L N 3.612 124.834 121.223 -0.001 0.000 2.334 1 L HA 0.362 4.707 4.340 0.008 0.000 0.275 1 L C 0.416 177.283 176.870 -0.004 0.000 1.036 1 L CA -1.015 53.830 54.840 0.007 0.000 0.807 1 L CB 1.684 43.768 42.059 0.042 0.000 1.231 1 L HN 0.672 nan 8.230 nan 0.000 0.438 2 S N 0.635 116.335 115.700 0.001 0.000 2.580 2 S HA 0.136 4.611 4.470 0.008 0.000 0.266 2 S C 1.034 175.702 174.600 0.113 0.000 1.354 2 S CA -0.217 58.001 58.200 0.030 0.000 1.008 2 S CB 0.257 63.505 63.200 0.081 0.000 0.898 2 S HN 0.468 nan 8.310 nan 0.000 0.555 3 F N 0.900 120.978 119.950 0.214 0.000 2.126 3 F HA 0.010 4.541 4.527 0.007 0.000 0.299 3 F C 2.788 178.645 175.800 0.096 0.000 1.096 3 F CA 0.896 58.951 58.000 0.092 0.000 1.255 3 F CB -0.899 38.109 39.000 0.013 0.000 0.997 3 F HN 0.807 nan 8.300 nan 0.000 0.479 4 G N -0.362 108.620 108.800 0.303 0.000 2.422 4 G HA2 -0.179 3.785 3.960 0.008 0.000 0.218 4 G HA3 -0.179 3.785 3.960 0.008 0.000 0.218 4 G C 1.785 176.766 174.900 0.135 0.000 1.146 4 G CA 0.767 45.984 45.100 0.195 0.000 0.769 4 G HN 0.437 nan 8.290 nan 0.000 0.547 5 A N 0.780 123.674 122.820 0.123 0.000 1.929 5 A HA 0.102 4.427 4.320 0.008 0.000 0.216 5 A C 2.408 180.043 177.584 0.085 0.000 1.176 5 A CA 1.313 53.402 52.037 0.085 0.000 0.628 5 A CB -0.317 18.722 19.000 0.064 0.000 0.816 5 A HN 0.329 nan 8.150 nan 0.000 0.444 6 R N -0.231 120.338 120.500 0.114 0.000 2.127 6 R HA -0.103 4.241 4.340 0.008 0.000 0.238 6 R C 2.258 178.604 176.300 0.077 0.000 1.134 6 R CA 1.132 57.295 56.100 0.105 0.000 0.975 6 R CB -0.472 29.922 30.300 0.157 0.000 0.865 6 R HN 0.495 nan 8.270 nan 0.000 0.447 7 A N 1.069 123.942 122.820 0.089 0.000 2.125 7 A HA -0.163 4.162 4.320 0.008 0.000 0.219 7 A C 1.429 179.034 177.584 0.035 0.000 1.156 7 A CA 1.265 53.337 52.037 0.057 0.000 0.671 7 A CB -0.134 18.907 19.000 0.067 0.000 0.794 7 A HN 0.343 nan 8.150 nan 0.000 0.459 8 E N -0.775 119.448 120.200 0.039 0.000 2.481 8 E HA 0.230 4.585 4.350 0.008 0.000 0.198 8 E C -0.412 176.197 176.600 0.016 0.000 1.027 8 E CA -0.463 55.952 56.400 0.025 0.000 0.900 8 E CB 0.132 29.850 29.700 0.030 0.000 0.993 8 E HN 0.535 nan 8.360 nan 0.000 0.482 9 L N 2.019 123.251 121.223 0.016 0.000 2.514 9 L HA -0.025 4.319 4.340 0.008 0.000 0.280 9 L C -1.380 175.487 176.870 -0.004 0.000 1.223 9 L CA -0.966 53.880 54.840 0.009 0.000 0.864 9 L CB 0.202 42.266 42.059 0.008 0.000 1.118 9 L HN -0.140 nan 8.230 nan 0.000 0.494 10 P HA -0.154 nan 4.420 nan 0.000 0.216 10 P C 0.853 178.143 177.300 -0.018 0.000 1.150 10 P CA 1.546 64.642 63.100 -0.007 0.000 0.843 10 P CB 0.144 31.845 31.700 0.001 0.000 0.787 11 R N -1.677 118.809 120.500 -0.024 0.000 2.359 11 R HA 0.174 4.518 4.340 0.008 0.000 0.231 11 R C 0.484 176.738 176.300 -0.077 0.000 0.913 11 R CA -0.603 55.473 56.100 -0.040 0.000 1.075 11 R CB -0.410 29.872 30.300 -0.030 0.000 1.087 11 R HN 0.185 nan 8.270 nan 0.000 0.515 12 I N 1.522 122.052 120.570 -0.067 0.000 2.710 12 I HA -0.132 4.043 4.170 0.008 0.000 0.286 12 I C 0.605 176.693 176.117 -0.048 0.000 1.181 12 I CA 0.135 61.390 61.300 -0.074 0.000 1.430 12 I CB 0.153 38.128 38.000 -0.042 0.000 1.367 12 I HN 0.118 nan 8.210 nan 0.000 0.577 13 H N 8.895 127.881 119.070 -0.140 0.000 2.652 13 H HA 0.209 4.770 4.556 0.008 0.000 0.349 13 H C -1.937 173.352 175.328 -0.065 0.000 1.099 13 H CA -1.648 54.342 56.048 -0.096 0.000 1.417 13 H CB 1.419 31.106 29.762 -0.125 0.000 1.457 13 H HN 0.435 nan 8.280 nan 0.000 0.568 14 P HA -0.173 nan 4.420 nan 0.000 0.216 14 P C 1.643 179.002 177.300 0.098 0.000 1.150 14 P CA 0.823 63.892 63.100 -0.053 0.000 0.843 14 P CB 0.339 31.962 31.700 -0.129 0.000 0.787 15 V N -0.013 120.096 119.914 0.325 0.000 2.358 15 V HA -0.205 3.920 4.120 0.008 0.000 0.246 15 V C 2.478 178.606 176.094 0.056 0.000 1.047 15 V CA 2.096 64.499 62.300 0.171 0.000 1.035 15 V CB -1.690 30.210 31.823 0.128 0.000 0.658 15 V HN 0.099 nan 8.190 nan 0.000 0.452 16 A N -0.682 122.167 122.820 0.048 0.000 1.902 16 A HA -0.223 4.102 4.320 0.008 0.000 0.217 16 A C 2.554 180.129 177.584 -0.016 0.000 1.181 16 A CA 2.156 54.170 52.037 -0.038 0.000 0.623 16 A CB -0.746 18.205 19.000 -0.082 0.000 0.818 16 A HN 0.466 nan 8.150 nan 0.000 0.443 17 S N -0.493 115.213 115.700 0.010 0.000 2.356 17 S HA -0.212 4.263 4.470 0.008 0.000 0.223 17 S C 2.135 176.741 174.600 0.010 0.000 1.032 17 S CA 1.943 60.148 58.200 0.009 0.000 1.005 17 S CB -0.324 62.879 63.200 0.005 0.000 0.867 17 S HN 0.620 nan 8.310 nan 0.000 0.449 18 K N 0.098 120.505 120.400 0.012 0.000 2.032 18 K HA -0.140 4.184 4.320 0.008 0.000 0.209 18 K C 2.167 178.768 176.600 0.002 0.000 1.048 18 K CA 1.630 57.923 56.287 0.010 0.000 0.927 18 K CB -0.393 32.117 32.500 0.015 0.000 0.712 18 K HN 0.373 nan 8.250 nan 0.000 0.441 19 L N 1.528 122.743 121.223 -0.012 0.000 1.994 19 L HA -0.144 4.201 4.340 0.008 0.000 0.208 19 L C 2.028 178.860 176.870 -0.063 0.000 1.071 19 L CA 1.574 56.391 54.840 -0.038 0.000 0.745 19 L CB -0.476 41.543 42.059 -0.067 0.000 0.892 19 L HN 0.238 nan 8.230 nan 0.000 0.431 20 L N -0.812 120.377 121.223 -0.056 0.000 2.042 20 L HA -0.217 4.128 4.340 0.008 0.000 0.210 20 L C 2.799 179.690 176.870 0.034 0.000 1.076 20 L CA 1.375 56.190 54.840 -0.041 0.000 0.749 20 L CB -0.510 41.568 42.059 0.031 0.000 0.893 20 L HN 0.252 nan 8.230 nan 0.000 0.432 21 R N 0.043 120.567 120.500 0.039 0.000 2.081 21 R HA -0.171 4.174 4.340 0.008 0.000 0.235 21 R C 2.256 178.585 176.300 0.047 0.000 1.131 21 R CA 1.683 57.818 56.100 0.058 0.000 0.960 21 R CB -0.518 29.807 30.300 0.041 0.000 0.856 21 R HN 0.337 nan 8.270 nan 0.000 0.436 22 L N -1.883 119.352 121.223 0.020 0.000 2.217 22 L HA 0.046 4.391 4.340 0.008 0.000 0.211 22 L C 2.089 178.957 176.870 -0.004 0.000 1.107 22 L CA 1.419 56.267 54.840 0.013 0.000 0.783 22 L CB -0.528 41.542 42.059 0.018 0.000 0.919 22 L HN -0.011 nan 8.230 nan 0.000 0.442 23 M N -0.233 119.352 119.600 -0.024 0.000 2.080 23 M HA -0.217 4.268 4.480 0.008 0.000 0.260 23 M C 2.525 178.870 176.300 0.076 0.000 1.068 23 M CA 2.172 57.447 55.300 -0.043 0.000 1.109 23 M CB -0.410 32.049 32.600 -0.235 0.000 1.342 23 M HN 0.404 nan 8.290 nan 0.000 0.405 24 Q N 0.685 120.613 119.800 0.214 0.000 2.050 24 Q HA -0.200 4.145 4.340 0.008 0.000 0.202 24 Q C 1.961 178.039 176.000 0.130 0.000 0.980 24 Q CA 1.844 57.854 55.803 0.344 0.000 0.840 24 Q CB -0.095 28.844 28.738 0.335 0.000 0.898 24 Q HN 0.358 nan 8.270 nan 0.000 0.424 25 K N -0.018 120.420 120.400 0.063 0.000 2.057 25 K HA -0.175 4.149 4.320 0.008 0.000 0.207 25 K C 1.348 177.916 176.600 -0.052 0.000 1.049 25 K CA 1.579 57.877 56.287 0.018 0.000 0.931 25 K CB 0.055 32.568 32.500 0.021 0.000 0.714 25 K HN 0.068 nan 8.250 nan 0.000 0.440 26 K N 0.359 120.696 120.400 -0.104 0.000 2.393 26 K HA 0.047 4.372 4.320 0.008 0.000 0.193 26 K C -0.588 175.798 176.600 -0.357 0.000 1.026 26 K CA 0.214 56.406 56.287 -0.159 0.000 1.064 26 K CB 0.519 32.961 32.500 -0.097 0.000 0.833 26 K HN 0.188 nan 8.250 nan 0.000 0.521 27 E N 1.117 120.935 120.200 -0.636 0.000 2.271 27 E HA -0.195 4.160 4.350 0.008 0.000 0.223 27 E C -0.691 175.178 176.600 -1.218 0.000 1.223 27 E CA 0.536 55.981 56.400 -1.592 0.000 0.704 27 E CB -1.435 27.514 29.700 -1.251 0.000 1.194 27 E HN 0.161 nan 8.360 nan 0.000 0.375 28 T N 0.737 114.907 114.554 -0.640 0.000 2.971 28 T HA 0.407 4.762 4.350 0.008 0.000 0.304 28 T C -0.658 174.089 174.700 0.079 0.000 1.038 28 T CA -0.653 61.364 62.100 -0.138 0.000 1.007 28 T CB 0.809 69.615 68.868 -0.103 0.000 1.055 28 T HN 0.260 nan 8.240 nan 0.000 0.451 29 N N 4.620 123.457 118.700 0.229 0.000 2.497 29 N HA 0.216 4.960 4.740 0.008 0.000 0.284 29 N C -0.764 174.803 175.510 0.094 0.000 1.459 29 N CA -0.515 52.598 53.050 0.105 0.000 0.899 29 N CB 0.262 38.832 38.487 0.137 0.000 1.316 29 N HN 0.406 nan 8.380 nan 0.000 0.500 30 L N 0.504 121.769 121.223 0.070 0.000 2.296 30 L HA 0.538 4.882 4.340 0.008 0.000 0.286 30 L C -0.830 176.039 176.870 -0.001 0.000 1.023 30 L CA -0.884 53.986 54.840 0.049 0.000 0.812 30 L CB 1.358 43.452 42.059 0.058 0.000 1.223 30 L HN 0.298 nan 8.230 nan 0.000 0.421 31 C N 6.697 125.996 119.300 -0.002 0.000 2.264 31 C HA 0.567 5.032 4.460 0.008 0.000 0.324 31 C C -0.119 174.835 174.990 -0.060 0.000 1.267 31 C CA -1.027 57.982 59.018 -0.014 0.000 1.618 31 C CB -0.145 27.626 27.740 0.051 0.000 2.278 31 C HN 0.867 nan 8.230 nan 0.000 0.499 32 L N 6.056 127.211 121.223 -0.113 0.000 2.360 32 L HA 0.372 4.716 4.340 0.008 0.000 0.276 32 L C 0.510 177.302 176.870 -0.130 0.000 1.121 32 L CA 0.929 55.685 54.840 -0.139 0.000 0.845 32 L CB 1.241 43.190 42.059 -0.183 0.000 1.143 32 L HN 0.753 nan 8.230 nan 0.000 0.452 33 S N 4.627 120.253 115.700 -0.124 0.000 2.409 33 S HA 0.587 5.061 4.470 0.008 0.000 0.308 33 S C 0.335 174.871 174.600 -0.108 0.000 1.080 33 S CA -0.404 57.719 58.200 -0.128 0.000 1.081 33 S CB -0.044 63.096 63.200 -0.099 0.000 1.009 33 S HN 0.872 nan 8.310 nan 0.000 0.502 34 A N 4.602 127.352 122.820 -0.116 0.000 3.091 34 A HA 0.274 4.599 4.320 0.008 0.000 0.264 34 A C -0.147 177.407 177.584 -0.050 0.000 1.673 34 A CA -0.520 51.466 52.037 -0.085 0.000 1.362 34 A CB -0.276 18.670 19.000 -0.089 0.000 1.137 34 A HN 0.715 nan 8.150 nan 0.000 0.617 35 D N 1.858 122.242 120.400 -0.026 0.000 2.558 35 D HA 0.311 4.956 4.640 0.008 0.000 0.221 35 D C 0.183 176.486 176.300 0.004 0.000 1.143 35 D CA 0.448 54.459 54.000 0.018 0.000 1.010 35 D CB 0.526 41.351 40.800 0.043 0.000 1.068 35 D HN 0.389 nan 8.370 nan 0.000 0.511 36 V N -1.458 118.456 119.914 -0.000 0.000 3.102 36 V HA 0.628 4.752 4.120 0.008 0.000 0.312 36 V C 0.878 176.975 176.094 0.004 0.000 1.135 36 V CA -0.814 61.484 62.300 -0.003 0.000 1.022 36 V CB 2.003 33.820 31.823 -0.011 0.000 1.056 36 V HN 0.140 nan 8.190 nan 0.000 0.436 37 S N 1.342 117.045 115.700 0.005 0.000 2.512 37 S HA 0.357 4.832 4.470 0.008 0.000 0.216 37 S C 0.124 174.735 174.600 0.018 0.000 1.006 37 S CA 0.123 58.331 58.200 0.014 0.000 0.915 37 S CB 0.116 63.323 63.200 0.012 0.000 0.824 37 S HN 0.893 nan 8.310 nan 0.000 0.497 38 L N 2.047 123.276 121.223 0.010 0.000 2.287 38 L HA 0.806 5.151 4.340 0.008 0.000 0.287 38 L C 1.039 177.909 176.870 0.001 0.000 1.022 38 L CA -0.252 54.593 54.840 0.008 0.000 0.814 38 L CB 1.077 43.138 42.059 0.003 0.000 1.217 38 L HN 0.105 nan 8.230 nan 0.000 0.420 39 A N 5.018 127.838 122.820 -0.000 0.000 1.917 39 A HA -0.218 4.107 4.320 0.008 0.000 0.219 39 A C 2.247 179.820 177.584 -0.018 0.000 1.182 39 A CA 2.041 54.068 52.037 -0.016 0.000 0.633 39 A CB -0.508 18.473 19.000 -0.032 0.000 0.819 39 A HN 0.920 nan 8.150 nan 0.000 0.448 40 R N -0.291 120.201 120.500 -0.013 0.000 2.081 40 R HA -0.186 4.159 4.340 0.008 0.000 0.235 40 R C 2.171 178.467 176.300 -0.008 0.000 1.131 40 R CA 1.887 57.981 56.100 -0.010 0.000 0.960 40 R CB -0.299 29.996 30.300 -0.008 0.000 0.856 40 R HN 0.713 nan 8.270 nan 0.000 0.436 41 E N 0.062 120.257 120.200 -0.008 0.000 2.106 41 E HA -0.189 4.166 4.350 0.008 0.000 0.192 41 E C 1.956 178.548 176.600 -0.014 0.000 0.984 41 E CA 0.905 57.300 56.400 -0.010 0.000 0.806 41 E CB -0.052 29.642 29.700 -0.010 0.000 0.750 41 E HN 0.291 nan 8.360 nan 0.000 0.458 42 L N 0.987 122.201 121.223 -0.015 0.000 2.012 42 L HA -0.201 4.143 4.340 0.008 0.000 0.210 42 L C 2.055 178.921 176.870 -0.008 0.000 1.073 42 L CA 1.742 56.570 54.840 -0.019 0.000 0.748 42 L CB -0.478 41.567 42.059 -0.023 0.000 0.891 42 L HN 0.221 nan 8.230 nan 0.000 0.431 43 L N -1.218 120.005 121.223 -0.001 0.000 2.109 43 L HA -0.170 4.174 4.340 0.008 0.000 0.207 43 L C 2.652 179.540 176.870 0.029 0.000 1.086 43 L CA 1.137 55.990 54.840 0.021 0.000 0.760 43 L CB -0.570 41.495 42.059 0.009 0.000 0.910 43 L HN 0.382 nan 8.230 nan 0.000 0.437 44 Q N -0.041 119.766 119.800 0.011 0.000 2.124 44 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 44 Q C 2.376 178.375 176.000 -0.002 0.000 0.977 44 Q CA 1.296 57.105 55.803 0.010 0.000 0.850 44 Q CB -0.124 28.615 28.738 0.002 0.000 0.901 44 Q HN 0.508 nan 8.270 nan 0.000 0.429 45 L N 0.059 121.272 121.223 -0.017 0.000 2.017 45 L HA -0.185 4.160 4.340 0.008 0.000 0.208 45 L C 2.540 179.373 176.870 -0.061 0.000 1.073 45 L CA 1.017 55.830 54.840 -0.044 0.000 0.745 45 L CB -0.609 41.417 42.059 -0.055 0.000 0.894 45 L HN 0.211 nan 8.230 nan 0.000 0.432 46 A N -0.305 122.498 122.820 -0.028 0.000 1.908 46 A HA -0.299 4.026 4.320 0.008 0.000 0.218 46 A C 1.981 179.622 177.584 0.096 0.000 1.181 46 A CA 2.271 54.312 52.037 0.006 0.000 0.627 46 A CB -0.614 18.479 19.000 0.154 0.000 0.818 46 A HN 0.441 nan 8.150 nan 0.000 0.445 47 D N -0.447 120.018 120.400 0.109 0.000 2.084 47 D HA 0.022 4.667 4.640 0.008 0.000 0.196 47 D C 2.130 178.392 176.300 -0.063 0.000 0.985 47 D CA 1.666 55.757 54.000 0.152 0.000 0.826 47 D CB -0.291 40.602 40.800 0.155 0.000 0.978 47 D HN 0.302 nan 8.370 nan 0.000 0.456 48 A N -0.360 122.426 122.820 -0.056 0.000 1.930 48 A HA -0.040 4.285 4.320 0.008 0.000 0.217 48 A C 2.014 179.511 177.584 -0.145 0.000 1.175 48 A CA 0.963 52.948 52.037 -0.087 0.000 0.627 48 A CB -0.409 18.563 19.000 -0.047 0.000 0.815 48 A HN 0.308 nan 8.150 nan 0.000 0.443 49 L N -0.632 120.498 121.223 -0.155 0.000 2.554 49 L HA 0.209 4.553 4.340 0.008 0.000 0.225 49 L C 2.471 179.206 176.870 -0.225 0.000 1.104 49 L CA 0.913 55.652 54.840 -0.168 0.000 0.866 49 L CB -0.710 41.259 42.059 -0.150 0.000 1.047 49 L HN 0.351 nan 8.230 nan 0.000 0.468 50 G N 1.209 109.842 108.800 -0.278 0.000 2.513 50 G HA2 -0.248 3.716 3.960 0.008 0.000 0.219 50 G HA3 -0.248 3.716 3.960 0.008 0.000 0.219 50 G C -0.637 174.228 174.900 -0.057 0.000 1.160 50 G CA 0.876 45.890 45.100 -0.144 0.000 0.767 50 G HN 0.302 nan 8.290 nan 0.000 0.571 51 P HA 0.039 nan 4.420 nan 0.000 0.222 51 P C 1.751 179.023 177.300 -0.048 0.000 1.147 51 P CA 1.196 64.263 63.100 -0.055 0.000 0.790 51 P CB 0.146 31.799 31.700 -0.077 0.000 0.780 52 S N -0.816 114.837 115.700 -0.079 0.000 2.548 52 S HA 0.155 4.630 4.470 0.008 0.000 0.215 52 S C 1.009 175.571 174.600 -0.063 0.000 0.976 52 S CA -0.152 58.007 58.200 -0.068 0.000 0.908 52 S CB -0.488 62.675 63.200 -0.062 0.000 0.781 52 S HN 0.192 nan 8.310 nan 0.000 0.519 53 I N -1.612 118.914 120.570 -0.074 0.000 2.740 53 I HA 0.469 4.644 4.170 0.008 0.000 0.303 53 I C 0.952 177.062 176.117 -0.012 0.000 1.044 53 I CA -1.237 60.012 61.300 -0.084 0.000 1.064 53 I CB 1.670 39.543 38.000 -0.211 0.000 1.249 53 I HN 0.102 nan 8.210 nan 0.000 0.433 54 C N 2.873 122.171 119.300 -0.003 0.000 2.673 54 C HA 0.517 4.981 4.460 0.008 0.000 0.264 54 C C 0.479 175.535 174.990 0.109 0.000 1.304 54 C CA -0.255 58.789 59.018 0.044 0.000 1.727 54 C CB -0.608 27.117 27.740 -0.024 0.000 1.932 54 C HN 0.867 nan 8.230 nan 0.000 0.563 55 M N 0.565 120.197 119.600 0.052 0.000 2.490 55 M HA 0.527 5.012 4.480 0.008 0.000 0.286 55 M C -2.426 173.841 176.300 -0.055 0.000 1.185 55 M CA -0.570 54.790 55.300 0.099 0.000 0.912 55 M CB 2.018 34.678 32.600 0.101 0.000 1.744 55 M HN 0.258 nan 8.290 nan 0.000 0.494 56 L N 4.036 125.258 121.223 -0.001 0.000 2.349 56 L HA 0.591 4.936 4.340 0.008 0.000 0.278 56 L C -1.152 175.732 176.870 0.023 0.000 0.996 56 L CA -0.387 54.388 54.840 -0.108 0.000 0.825 56 L CB 1.408 43.323 42.059 -0.241 0.000 1.243 56 L HN 0.730 nan 8.230 nan 0.000 0.412 57 K N 3.339 123.691 120.400 -0.079 0.000 2.211 57 K HA 0.490 4.815 4.320 0.008 0.000 0.275 57 K C -0.609 175.825 176.600 -0.276 0.000 1.024 57 K CA -0.422 55.718 56.287 -0.246 0.000 0.887 57 K CB 1.121 33.381 32.500 -0.401 0.000 1.084 57 K HN 0.704 nan 8.250 nan 0.000 0.463 58 T N 0.654 115.038 114.554 -0.282 0.000 2.918 58 T HA 0.329 4.683 4.350 0.008 0.000 0.286 58 T C -0.459 174.018 174.700 -0.372 0.000 1.026 58 T CA -0.747 61.229 62.100 -0.207 0.000 1.031 58 T CB 1.083 69.942 68.868 -0.016 0.000 1.046 58 T HN 0.662 nan 8.240 nan 0.000 0.479 59 H N 1.162 120.147 119.070 -0.143 0.000 2.645 59 H HA 0.380 4.940 4.556 0.007 0.000 0.257 59 H C 1.366 176.579 175.328 -0.191 0.000 1.269 59 H CA -0.855 55.092 56.048 -0.169 0.000 1.409 59 H CB 0.866 30.541 29.762 -0.145 0.000 1.434 59 H HN 0.585 nan 8.280 nan 0.000 0.505 60 V N -0.468 119.345 119.914 -0.168 0.000 2.759 60 V HA -0.184 3.940 4.120 0.008 0.000 0.256 60 V C 1.727 177.514 176.094 -0.513 0.000 1.080 60 V CA 1.671 63.753 62.300 -0.362 0.000 1.101 60 V CB -0.073 31.423 31.823 -0.545 0.000 0.698 60 V HN 0.693 nan 8.190 nan 0.000 0.477 61 D N 1.695 121.826 120.400 -0.448 0.000 2.363 61 D HA -0.079 4.566 4.640 0.008 0.000 0.226 61 D C 1.613 177.903 176.300 -0.018 0.000 1.020 61 D CA 1.058 54.959 54.000 -0.166 0.000 0.892 61 D CB -0.245 40.533 40.800 -0.035 0.000 0.900 61 D HN 0.742 nan 8.370 nan 0.000 0.531 62 I N -2.998 117.550 120.570 -0.036 0.000 4.018 62 I HA 0.250 4.424 4.170 0.008 0.000 0.337 62 I C -0.005 176.128 176.117 0.026 0.000 1.327 62 I CA -0.583 60.714 61.300 -0.005 0.000 1.100 62 I CB 0.167 38.148 38.000 -0.032 0.000 1.025 62 I HN -0.233 nan 8.210 nan 0.000 0.396 63 L N 3.019 124.267 121.223 0.042 0.000 2.433 63 L HA 0.267 4.611 4.340 0.008 0.000 0.275 63 L C 1.098 178.041 176.870 0.122 0.000 1.128 63 L CA 0.479 55.368 54.840 0.083 0.000 0.875 63 L CB 0.089 42.221 42.059 0.123 0.000 1.171 63 L HN 0.132 nan 8.230 nan 0.000 0.463 64 N N 2.039 120.789 118.700 0.084 0.000 2.289 64 N HA -0.120 4.625 4.740 0.008 0.000 0.184 64 N C 0.165 175.736 175.510 0.103 0.000 1.016 64 N CA 1.262 54.361 53.050 0.083 0.000 0.872 64 N CB -0.020 38.497 38.487 0.050 0.000 0.973 64 N HN 0.725 nan 8.380 nan 0.000 0.433 65 D N -1.100 119.361 120.400 0.102 0.000 2.788 65 D HA 0.006 4.651 4.640 0.008 0.000 0.289 65 D C -0.217 176.138 176.300 0.092 0.000 1.340 65 D CA -0.775 53.273 54.000 0.081 0.000 0.831 65 D CB -1.256 39.563 40.800 0.031 0.000 1.103 65 D HN 0.002 nan 8.370 nan 0.000 0.476 66 F N 2.833 122.809 119.950 0.043 0.000 2.623 66 F HA 0.290 4.822 4.527 0.008 0.000 0.383 66 F C 0.332 176.163 175.800 0.051 0.000 1.077 66 F CA 0.448 58.479 58.000 0.052 0.000 1.268 66 F CB 0.606 39.707 39.000 0.168 0.000 1.053 66 F HN 0.109 nan 8.300 nan 0.000 0.571 67 T N 3.579 117.540 114.554 -0.988 0.000 2.864 67 T HA 0.384 4.738 4.350 0.008 0.000 0.299 67 T C 0.658 174.607 174.700 -1.252 0.000 1.166 67 T CA -0.952 60.569 62.100 -0.966 0.000 1.007 67 T CB 1.216 69.860 68.868 -0.372 0.000 1.219 67 T HN 0.647 nan 8.240 nan 0.000 0.506 68 L N 0.425 121.253 121.223 -0.659 0.000 2.191 68 L HA -0.023 4.322 4.340 0.008 0.000 0.212 68 L C 2.193 178.910 176.870 -0.256 0.000 1.103 68 L CA 1.225 55.871 54.840 -0.322 0.000 0.769 68 L CB -0.390 41.661 42.059 -0.013 0.000 0.908 68 L HN 0.729 nan 8.230 nan 0.000 0.438 69 D N -0.437 119.823 120.400 -0.233 0.000 2.178 69 D HA -0.133 4.512 4.640 0.008 0.000 0.202 69 D C 2.309 178.498 176.300 -0.186 0.000 0.974 69 D CA 1.035 54.938 54.000 -0.161 0.000 0.841 69 D CB 0.101 40.830 40.800 -0.119 0.000 0.953 69 D HN 0.125 nan 8.370 nan 0.000 0.478 70 V N 1.278 121.031 119.914 -0.270 0.000 2.332 70 V HA -0.257 3.868 4.120 0.008 0.000 0.248 70 V C 2.483 178.435 176.094 -0.236 0.000 1.055 70 V CA 1.182 63.341 62.300 -0.235 0.000 1.038 70 V CB -0.309 31.354 31.823 -0.268 0.000 0.651 70 V HN 0.222 nan 8.190 nan 0.000 0.450 71 M N -0.391 119.006 119.600 -0.339 0.000 2.175 71 M HA -0.134 4.351 4.480 0.008 0.000 0.264 71 M C 2.160 178.371 176.300 -0.150 0.000 1.063 71 M CA 1.593 56.670 55.300 -0.371 0.000 1.119 71 M CB -1.164 31.030 32.600 -0.675 0.000 1.377 71 M HN 0.353 nan 8.290 nan 0.000 0.415 72 K N 0.390 120.727 120.400 -0.105 0.000 2.057 72 K HA -0.176 4.148 4.320 0.008 0.000 0.207 72 K C 1.760 178.337 176.600 -0.040 0.000 1.049 72 K CA 1.253 57.517 56.287 -0.039 0.000 0.931 72 K CB 0.143 32.622 32.500 -0.035 0.000 0.714 72 K HN 0.174 nan 8.250 nan 0.000 0.440 73 E N 0.831 120.996 120.200 -0.059 0.000 2.110 73 E HA -0.192 4.163 4.350 0.008 0.000 0.193 73 E C 2.008 178.598 176.600 -0.016 0.000 0.988 73 E CA 0.729 57.105 56.400 -0.039 0.000 0.804 73 E CB -0.236 29.437 29.700 -0.044 0.000 0.745 73 E HN 0.256 nan 8.360 nan 0.000 0.458 74 L N 0.951 122.161 121.223 -0.022 0.000 2.056 74 L HA -0.085 4.259 4.340 0.008 0.000 0.207 74 L C 2.204 179.094 176.870 0.034 0.000 1.078 74 L CA 1.225 56.086 54.840 0.036 0.000 0.749 74 L CB -0.391 41.675 42.059 0.012 0.000 0.901 74 L HN 0.024 nan 8.230 nan 0.000 0.433 75 I N -1.045 119.533 120.570 0.013 0.000 2.208 75 I HA -0.331 3.843 4.170 0.008 0.000 0.245 75 I C 2.211 178.286 176.117 -0.071 0.000 1.097 75 I CA 1.705 63.002 61.300 -0.006 0.000 1.363 75 I CB -0.649 37.376 38.000 0.042 0.000 1.051 75 I HN 0.272 nan 8.210 nan 0.000 0.413 76 T N 1.300 115.822 114.554 -0.053 0.000 2.684 76 T HA -0.178 4.176 4.350 0.008 0.000 0.267 76 T C 1.910 176.537 174.700 -0.122 0.000 1.036 76 T CA 1.410 63.464 62.100 -0.076 0.000 1.148 76 T CB -0.346 68.491 68.868 -0.052 0.000 0.863 76 T HN 0.257 nan 8.240 nan 0.000 0.436 77 L N 0.577 121.754 121.223 -0.076 0.000 2.093 77 L HA -0.044 4.301 4.340 0.008 0.000 0.208 77 L C 3.039 179.739 176.870 -0.284 0.000 1.085 77 L CA 1.083 55.901 54.840 -0.037 0.000 0.755 77 L CB -0.661 41.526 42.059 0.213 0.000 0.904 77 L HN 0.239 nan 8.230 nan 0.000 0.435 78 A N 0.149 122.624 122.820 -0.575 0.000 1.902 78 A HA -0.208 4.117 4.320 0.008 0.000 0.217 78 A C 2.344 179.534 177.584 -0.657 0.000 1.181 78 A CA 1.620 52.882 52.037 -1.291 0.000 0.623 78 A CB -0.288 18.253 19.000 -0.765 0.000 0.818 78 A HN 0.316 nan 8.150 nan 0.000 0.443 79 K N -1.000 119.192 120.400 -0.348 0.000 2.062 79 K HA -0.110 4.215 4.320 0.008 0.000 0.205 79 K C 2.217 178.696 176.600 -0.202 0.000 1.051 79 K CA 1.178 57.337 56.287 -0.213 0.000 0.941 79 K CB -0.524 31.893 32.500 -0.138 0.000 0.719 79 K HN 0.609 nan 8.250 nan 0.000 0.440 80 C N 1.177 120.325 119.300 -0.253 0.000 2.436 80 C HA -0.110 4.355 4.460 0.008 0.000 0.277 80 C C 2.428 177.252 174.990 -0.276 0.000 1.241 80 C CA 0.862 59.698 59.018 -0.303 0.000 1.721 80 C CB -0.853 26.613 27.740 -0.456 0.000 2.043 80 C HN 0.434 nan 8.230 nan 0.000 0.472 81 H N 0.137 119.168 119.070 -0.064 0.000 2.563 81 H HA 0.211 4.771 4.556 0.008 0.000 0.264 81 H C 0.289 175.639 175.328 0.036 0.000 0.957 81 H CA 0.874 56.946 56.048 0.039 0.000 1.173 81 H CB -0.339 29.549 29.762 0.211 0.000 1.420 81 H HN 0.662 nan 8.280 nan 0.000 0.551 82 E N 0.125 120.319 120.200 -0.010 0.000 2.807 82 E HA -0.177 4.178 4.350 0.008 0.000 0.169 82 E C -1.132 175.532 176.600 0.107 0.000 1.548 82 E CA 0.298 56.689 56.400 -0.014 0.000 0.697 82 E CB -1.831 27.885 29.700 0.027 0.000 1.106 82 E HN 0.361 nan 8.360 nan 0.000 0.382 83 F N -1.589 118.393 119.950 0.053 0.000 2.626 83 F HA 0.717 5.249 4.527 0.008 0.000 0.311 83 F C -0.840 174.991 175.800 0.052 0.000 1.088 83 F CA -1.649 56.376 58.000 0.042 0.000 0.949 83 F CB 0.694 39.721 39.000 0.044 0.000 1.322 83 F HN -0.111 nan 8.300 nan 0.000 0.461 84 L N 2.506 123.915 121.223 0.309 0.000 2.399 84 L HA 0.489 4.833 4.340 0.008 0.000 0.266 84 L C -0.162 176.929 176.870 0.368 0.000 1.114 84 L CA -0.347 54.631 54.840 0.230 0.000 0.804 84 L CB 1.073 43.213 42.059 0.134 0.000 1.146 84 L HN 0.578 nan 8.230 nan 0.000 0.451 85 I N 2.613 123.368 120.570 0.309 0.000 2.336 85 I HA 0.243 4.417 4.170 0.008 0.000 0.292 85 I C -1.010 175.321 176.117 0.356 0.000 0.991 85 I CA -0.357 61.162 61.300 0.366 0.000 1.227 85 I CB 1.156 39.398 38.000 0.404 0.000 1.366 85 I HN 0.316 nan 8.210 nan 0.000 0.466 86 F N 7.057 127.090 119.950 0.137 0.000 2.445 86 F HA 0.450 4.981 4.527 0.007 0.000 0.348 86 F C -0.218 175.611 175.800 0.047 0.000 1.125 86 F CA -1.532 56.498 58.000 0.051 0.000 0.983 86 F CB 1.099 40.096 39.000 -0.006 0.000 1.198 86 F HN 0.391 nan 8.300 nan 0.000 0.436 87 E N 3.898 124.215 120.200 0.195 0.000 2.152 87 E HA 0.139 4.494 4.350 0.008 0.000 0.285 87 E C -0.884 175.564 176.600 -0.254 0.000 1.043 87 E CA -0.002 56.373 56.400 -0.042 0.000 0.839 87 E CB 0.589 30.296 29.700 0.011 0.000 1.069 87 E HN 0.495 nan 8.360 nan 0.000 0.399 88 D N 3.929 123.972 120.400 -0.595 0.000 2.845 88 D HA 0.067 4.712 4.640 0.008 0.000 0.235 88 D C 0.649 176.803 176.300 -0.243 0.000 1.158 88 D CA -0.126 53.516 54.000 -0.596 0.000 0.990 88 D CB 0.009 40.236 40.800 -0.956 0.000 1.094 88 D HN 0.370 nan 8.370 nan 0.000 0.486 89 R N 1.762 122.109 120.500 -0.256 0.000 2.200 89 R HA 0.093 4.437 4.340 0.008 0.000 0.208 89 R C 0.345 176.403 176.300 -0.403 0.000 1.033 89 R CA 0.400 56.258 56.100 -0.405 0.000 1.000 89 R CB -0.220 29.597 30.300 -0.805 0.000 0.906 89 R HN 0.092 nan 8.270 nan 0.000 0.462 90 K N 0.899 121.136 120.400 -0.272 0.000 3.451 90 K HA -0.195 4.129 4.320 0.008 0.000 0.273 90 K C -1.014 175.526 176.600 -0.101 0.000 0.944 90 K CA 0.468 56.646 56.287 -0.181 0.000 0.734 90 K CB -1.969 30.459 32.500 -0.121 0.000 1.437 90 K HN 0.103 nan 8.250 nan 0.000 0.454 91 F N 0.604 120.548 119.950 -0.011 0.000 2.629 91 F HA -0.005 4.526 4.527 0.006 0.000 0.377 91 F C 1.395 177.234 175.800 0.066 0.000 1.101 91 F CA 1.056 59.063 58.000 0.013 0.000 1.301 91 F CB 0.635 39.608 39.000 -0.045 0.000 1.062 91 F HN 0.381 nan 8.300 nan 0.000 0.583 92 A N 1.724 124.706 122.820 0.270 0.000 2.519 92 A HA 0.210 4.535 4.320 0.008 0.000 0.236 92 A C -0.437 177.236 177.584 0.149 0.000 0.875 92 A CA -0.415 51.753 52.037 0.219 0.000 1.172 92 A CB -0.277 18.873 19.000 0.251 0.000 1.211 92 A HN 0.609 nan 8.150 nan 0.000 0.454 93 D N 0.037 120.523 120.400 0.143 0.000 2.621 93 D HA 0.513 5.158 4.640 0.008 0.000 0.255 93 D C 0.503 176.844 176.300 0.069 0.000 1.122 93 D CA -0.378 53.681 54.000 0.099 0.000 1.096 93 D CB 1.566 42.431 40.800 0.109 0.000 1.282 93 D HN 0.461 nan 8.370 nan 0.000 0.619 94 I N -1.500 119.099 120.570 0.049 0.000 2.892 94 I HA 0.264 4.438 4.170 0.008 0.000 0.287 94 I C 1.455 177.583 176.117 0.018 0.000 1.205 94 I CA -0.232 61.085 61.300 0.029 0.000 1.409 94 I CB 0.537 38.551 38.000 0.023 0.000 1.367 94 I HN 0.383 nan 8.210 nan 0.000 0.597 95 G N 3.427 112.227 108.800 -0.000 0.000 2.469 95 G HA2 -0.330 3.635 3.960 0.008 0.000 0.219 95 G HA3 -0.330 3.635 3.960 0.008 0.000 0.219 95 G C 1.335 176.223 174.900 -0.020 0.000 1.150 95 G CA 1.107 46.195 45.100 -0.021 0.000 0.763 95 G HN 0.938 nan 8.290 nan 0.000 0.561 96 N N -0.066 118.631 118.700 -0.006 0.000 2.244 96 N HA -0.107 4.638 4.740 0.008 0.000 0.183 96 N C 2.070 177.583 175.510 0.006 0.000 1.016 96 N CA 1.667 54.714 53.050 -0.004 0.000 0.866 96 N CB -0.052 38.435 38.487 0.001 0.000 0.980 96 N HN 0.250 nan 8.380 nan 0.000 0.430 97 T N 0.811 115.377 114.554 0.020 0.000 2.770 97 T HA -0.070 4.284 4.350 0.008 0.000 0.263 97 T C 2.044 176.777 174.700 0.054 0.000 1.039 97 T CA 1.389 63.514 62.100 0.041 0.000 1.142 97 T CB -0.258 68.643 68.868 0.055 0.000 0.868 97 T HN 0.313 nan 8.240 nan 0.000 0.435 98 V N 2.151 122.087 119.914 0.036 0.000 2.626 98 V HA -0.160 3.964 4.120 0.008 0.000 0.252 98 V C 2.295 178.339 176.094 -0.082 0.000 1.067 98 V CA 1.796 64.098 62.300 0.004 0.000 1.081 98 V CB -1.020 30.756 31.823 -0.077 0.000 0.686 98 V HN 0.596 nan 8.190 nan 0.000 0.468 99 K N 1.345 121.713 120.400 -0.053 0.000 2.057 99 K HA -0.193 4.132 4.320 0.008 0.000 0.207 99 K C 2.124 178.729 176.600 0.008 0.000 1.049 99 K CA 1.910 58.176 56.287 -0.035 0.000 0.931 99 K CB -0.513 31.960 32.500 -0.045 0.000 0.714 99 K HN 0.460 nan 8.250 nan 0.000 0.440 100 K N 0.855 121.272 120.400 0.028 0.000 2.103 100 K HA -0.094 4.231 4.320 0.008 0.000 0.204 100 K C 2.335 179.000 176.600 0.108 0.000 1.052 100 K CA 1.573 57.889 56.287 0.049 0.000 0.945 100 K CB -0.036 32.489 32.500 0.042 0.000 0.722 100 K HN 0.309 nan 8.250 nan 0.000 0.443 101 Q N -0.553 119.349 119.800 0.170 0.000 2.224 101 Q HA -0.167 4.178 4.340 0.008 0.000 0.203 101 Q C 1.653 177.930 176.000 0.462 0.000 0.970 101 Q CA 1.115 57.105 55.803 0.313 0.000 0.865 101 Q CB -0.032 28.961 28.738 0.425 0.000 0.922 101 Q HN 0.328 nan 8.270 nan 0.000 0.445 102 Y N 0.935 121.303 120.300 0.112 0.000 2.301 102 Y HA -0.023 4.533 4.550 0.009 0.000 0.295 102 Y C 1.913 177.830 175.900 0.028 0.000 1.119 102 Y CA 1.165 59.286 58.100 0.035 0.000 1.162 102 Y CB 0.178 38.400 38.460 -0.396 0.000 1.046 102 Y HN 0.018 nan 8.280 nan 0.000 0.538 103 E N -0.504 119.685 120.200 -0.018 0.000 2.190 103 E HA 0.157 4.511 4.350 0.008 0.000 0.191 103 E C 1.231 177.826 176.600 -0.007 0.000 0.978 103 E CA 0.560 56.888 56.400 -0.121 0.000 0.839 103 E CB -0.068 29.555 29.700 -0.129 0.000 0.787 103 E HN 0.444 nan 8.360 nan 0.000 0.473 104 G N -0.689 108.142 108.800 0.053 0.000 3.008 104 G HA2 0.511 4.475 3.960 0.008 0.000 0.181 104 G HA3 0.511 4.475 3.960 0.008 0.000 0.181 104 G C 0.286 175.236 174.900 0.083 0.000 1.309 104 G CA -0.180 44.955 45.100 0.058 0.000 1.009 104 G HN 0.460 nan 8.290 nan 0.000 0.584 105 G N -1.147 107.680 108.800 0.045 0.000 2.641 105 G HA2 -0.195 3.770 3.960 0.008 0.000 0.254 105 G HA3 -0.195 3.770 3.960 0.008 0.000 0.254 105 G C 0.831 175.728 174.900 -0.005 0.000 1.315 105 G CA 0.089 45.188 45.100 -0.001 0.000 0.907 105 G HN 0.724 nan 8.290 nan 0.000 0.572 106 I N -0.183 120.308 120.570 -0.132 0.000 2.546 106 I HA 0.040 4.214 4.170 0.008 0.000 0.255 106 I C 2.606 178.786 176.117 0.104 0.000 1.163 106 I CA 1.472 62.723 61.300 -0.082 0.000 1.457 106 I CB -0.914 36.935 38.000 -0.252 0.000 1.092 106 I HN 0.386 nan 8.210 nan 0.000 0.434 107 F N 1.408 121.425 119.950 0.111 0.000 2.416 107 F HA 0.059 4.590 4.527 0.007 0.000 0.296 107 F C 1.225 177.294 175.800 0.449 0.000 1.099 107 F CA -0.222 57.861 58.000 0.138 0.000 1.427 107 F CB -0.672 38.324 39.000 -0.006 0.000 1.079 107 F HN -0.000 nan 8.300 nan 0.000 0.536 108 K N 0.583 121.240 120.400 0.429 0.000 3.311 108 K HA -0.248 4.076 4.320 0.008 0.000 0.270 108 K C 1.028 177.715 176.600 0.146 0.000 0.927 108 K CA 0.093 56.546 56.287 0.277 0.000 0.706 108 K CB -1.765 30.906 32.500 0.284 0.000 1.418 108 K HN 0.347 nan 8.250 nan 0.000 0.459 109 I N 0.178 120.785 120.570 0.062 0.000 2.194 109 I HA -0.347 3.828 4.170 0.008 0.000 0.246 109 I C 2.505 178.228 176.117 -0.656 0.000 1.093 109 I CA 1.835 62.880 61.300 -0.426 0.000 1.355 109 I CB -0.276 37.717 38.000 -0.011 0.000 1.046 109 I HN 0.588 nan 8.210 nan 0.000 0.413 110 A N -0.211 122.366 122.820 -0.404 0.000 2.070 110 A HA -0.174 4.151 4.320 0.008 0.000 0.220 110 A C 2.401 179.797 177.584 -0.312 0.000 1.159 110 A CA 1.938 53.660 52.037 -0.525 0.000 0.656 110 A CB -0.568 17.841 19.000 -0.985 0.000 0.800 110 A HN 0.416 nan 8.150 nan 0.000 0.453 111 S N -1.164 114.402 115.700 -0.223 0.000 2.453 111 S HA -0.081 4.394 4.470 0.008 0.000 0.231 111 S C 1.364 176.027 174.600 0.106 0.000 1.005 111 S CA 1.058 59.248 58.200 -0.017 0.000 0.949 111 S CB -0.337 62.936 63.200 0.123 0.000 0.774 111 S HN 1.025 nan 8.310 nan 0.000 0.510 112 W N -0.233 121.130 121.300 0.105 0.000 2.661 112 W HA 0.605 5.270 4.660 0.008 0.000 0.288 112 W C -0.025 176.571 176.519 0.129 0.000 1.014 112 W CA -0.253 57.158 57.345 0.110 0.000 1.396 112 W CB -0.060 29.475 29.460 0.124 0.000 0.963 112 W HN 0.090 nan 8.180 nan 0.000 0.584 113 A N 2.842 125.525 122.820 -0.228 0.000 2.269 113 A HA 0.241 4.565 4.320 0.008 0.000 0.302 113 A C 1.003 178.628 177.584 0.068 0.000 1.266 113 A CA -0.101 51.894 52.037 -0.069 0.000 0.894 113 A CB 0.393 19.183 19.000 -0.352 0.000 1.147 113 A HN 0.133 nan 8.150 nan 0.000 0.537 114 D N 1.771 122.254 120.400 0.138 0.000 2.117 114 D HA -0.069 4.575 4.640 0.008 0.000 0.197 114 D C 0.324 176.663 176.300 0.065 0.000 0.987 114 D CA 1.506 55.570 54.000 0.107 0.000 0.829 114 D CB 0.127 40.988 40.800 0.102 0.000 0.961 114 D HN 0.509 nan 8.370 nan 0.000 0.460 115 L N 0.402 121.666 121.223 0.068 0.000 2.370 115 L HA 0.401 4.746 4.340 0.008 0.000 0.266 115 L C -0.183 176.757 176.870 0.117 0.000 1.002 115 L CA -0.929 53.889 54.840 -0.037 0.000 0.818 115 L CB 2.662 44.577 42.059 -0.239 0.000 1.325 115 L HN -0.207 nan 8.230 nan 0.000 0.418 116 V N -1.143 118.781 119.914 0.016 0.000 3.155 116 V HA 0.752 4.877 4.120 0.008 0.000 0.313 116 V C -1.155 174.961 176.094 0.038 0.000 1.162 116 V CA -0.712 61.679 62.300 0.151 0.000 1.048 116 V CB 2.063 33.974 31.823 0.146 0.000 1.092 116 V HN 0.900 nan 8.190 nan 0.000 0.447 117 N N 0.376 119.181 118.700 0.175 0.000 2.380 117 N HA 0.887 5.632 4.740 0.008 0.000 0.290 117 N C -0.824 174.727 175.510 0.068 0.000 1.236 117 N CA -0.263 52.820 53.050 0.055 0.000 0.780 117 N CB 2.120 40.684 38.487 0.129 0.000 1.438 117 N HN 1.487 nan 8.380 nan 0.000 0.491 118 A N -0.108 122.711 122.820 -0.003 0.000 2.520 118 A HA 0.483 4.808 4.320 0.008 0.000 0.298 118 A C -1.248 176.330 177.584 -0.009 0.000 1.051 118 A CA -0.716 51.347 52.037 0.045 0.000 0.690 118 A CB 0.889 19.931 19.000 0.070 0.000 1.281 118 A HN 0.732 nan 8.150 nan 0.000 0.402 119 H N 1.220 120.357 119.070 0.111 0.000 2.629 119 H HA 0.257 4.818 4.556 0.008 0.000 0.357 119 H C 1.423 176.802 175.328 0.086 0.000 1.121 119 H CA 0.920 57.044 56.048 0.127 0.000 1.406 119 H CB 1.762 31.609 29.762 0.140 0.000 1.456 119 H HN 0.640 nan 8.280 nan 0.000 0.579 120 V N 0.847 120.892 119.914 0.219 0.000 3.608 120 V HA -0.017 4.108 4.120 0.008 0.000 0.269 120 V C 2.045 178.117 176.094 -0.037 0.000 1.245 120 V CA 0.422 62.729 62.300 0.011 0.000 1.138 120 V CB -0.435 31.314 31.823 -0.122 0.000 0.841 120 V HN 0.460 nan 8.190 nan 0.000 0.451 121 V N 2.277 122.247 119.914 0.092 0.000 2.453 121 V HA -0.105 4.020 4.120 0.008 0.000 0.252 121 V C 0.437 176.561 176.094 0.050 0.000 1.068 121 V CA 2.883 65.244 62.300 0.102 0.000 1.070 121 V CB -1.028 30.913 31.823 0.197 0.000 0.664 121 V HN 0.626 nan 8.190 nan 0.000 0.461 122 P HA 0.265 nan 4.420 nan 0.000 0.237 122 P C 0.614 177.920 177.300 0.010 0.000 1.178 122 P CA 1.194 64.314 63.100 0.033 0.000 0.766 122 P CB -0.380 31.347 31.700 0.044 0.000 0.876 123 G N -0.122 108.672 108.800 -0.010 0.000 2.710 123 G HA2 -0.175 3.790 3.960 0.008 0.000 0.668 123 G HA3 -0.175 3.790 3.960 0.008 0.000 0.668 123 G C 0.885 175.769 174.900 -0.027 0.000 1.320 123 G CA -0.084 45.004 45.100 -0.020 0.000 0.860 123 G HN 0.173 nan 8.290 nan 0.000 0.538 124 S N -0.683 115.004 115.700 -0.022 0.000 2.507 124 S HA 0.135 4.610 4.470 0.008 0.000 0.235 124 S C 2.523 177.074 174.600 -0.081 0.000 0.988 124 S CA 1.587 59.752 58.200 -0.060 0.000 0.944 124 S CB -0.243 62.985 63.200 0.048 0.000 0.762 124 S HN 2.204 nan 8.310 nan 0.000 0.526 125 G N 1.417 110.198 108.800 -0.031 0.000 2.475 125 G HA2 -0.179 3.785 3.960 0.008 0.000 0.220 125 G HA3 -0.179 3.785 3.960 0.008 0.000 0.220 125 G C 1.383 176.253 174.900 -0.050 0.000 1.125 125 G CA 0.809 45.892 45.100 -0.030 0.000 0.755 125 G HN 0.483 nan 8.290 nan 0.000 0.565 126 V N 0.360 120.246 119.914 -0.046 0.000 2.343 126 V HA -0.168 3.956 4.120 0.008 0.000 0.247 126 V C 2.953 178.996 176.094 -0.086 0.000 1.051 126 V CA 2.063 64.338 62.300 -0.042 0.000 1.036 126 V CB -0.155 31.672 31.823 0.006 0.000 0.654 126 V HN 0.230 nan 8.190 nan 0.000 0.451 127 V N -0.275 119.559 119.914 -0.134 0.000 2.379 127 V HA -0.200 3.924 4.120 0.008 0.000 0.245 127 V C 2.438 178.444 176.094 -0.146 0.000 1.044 127 V CA 2.210 64.416 62.300 -0.156 0.000 1.036 127 V CB -0.747 30.847 31.823 -0.382 0.000 0.664 127 V HN 0.518 nan 8.190 nan 0.000 0.453 128 K N 0.526 120.836 120.400 -0.149 0.000 2.097 128 K HA -0.092 4.233 4.320 0.008 0.000 0.206 128 K C 2.254 178.794 176.600 -0.100 0.000 1.049 128 K CA 1.446 57.688 56.287 -0.074 0.000 0.933 128 K CB -0.609 31.884 32.500 -0.010 0.000 0.717 128 K HN 0.547 nan 8.250 nan 0.000 0.442 129 G N 1.380 110.121 108.800 -0.098 0.000 2.404 129 G HA2 -0.217 3.748 3.960 0.008 0.000 0.215 129 G HA3 -0.217 3.748 3.960 0.008 0.000 0.215 129 G C 1.478 176.292 174.900 -0.143 0.000 1.174 129 G CA 0.510 45.549 45.100 -0.101 0.000 0.780 129 G HN 0.085 nan 8.290 nan 0.000 0.537 130 L N -0.140 120.973 121.223 -0.183 0.000 2.083 130 L HA -0.129 4.215 4.340 0.008 0.000 0.209 130 L C 3.125 179.775 176.870 -0.366 0.000 1.083 130 L CA 1.111 55.822 54.840 -0.215 0.000 0.752 130 L CB -0.451 41.467 42.059 -0.236 0.000 0.899 130 L HN 0.280 nan 8.230 nan 0.000 0.433 131 Q N -0.137 119.319 119.800 -0.574 0.000 2.135 131 Q HA -0.241 4.104 4.340 0.008 0.000 0.204 131 Q C 2.060 177.785 176.000 -0.459 0.000 0.981 131 Q CA 1.477 56.773 55.803 -0.846 0.000 0.856 131 Q CB -0.064 28.408 28.738 -0.443 0.000 0.902 131 Q HN 0.550 nan 8.270 nan 0.000 0.425 132 E N -0.394 119.646 120.200 -0.266 0.000 2.153 132 E HA -0.157 4.197 4.350 0.008 0.000 0.194 132 E C 1.891 178.381 176.600 -0.183 0.000 0.988 132 E CA 1.211 57.504 56.400 -0.178 0.000 0.811 132 E CB 0.184 29.813 29.700 -0.119 0.000 0.746 132 E HN 0.190 nan 8.360 nan 0.000 0.466 133 V N -0.001 119.797 119.914 -0.193 0.000 2.575 133 V HA -0.017 4.107 4.120 0.008 0.000 0.242 133 V C 2.268 178.200 176.094 -0.270 0.000 1.045 133 V CA 1.591 63.754 62.300 -0.228 0.000 1.065 133 V CB -0.306 31.360 31.823 -0.261 0.000 0.717 133 V HN 0.320 nan 8.190 nan 0.000 0.467 134 G N -0.119 108.549 108.800 -0.220 0.000 2.403 134 G HA2 -0.125 3.840 3.960 0.008 0.000 0.216 134 G HA3 -0.125 3.840 3.960 0.008 0.000 0.216 134 G C 1.585 176.414 174.900 -0.119 0.000 1.154 134 G CA 0.620 45.676 45.100 -0.074 0.000 0.784 134 G HN 0.409 nan 8.290 nan 0.000 0.538 135 L N 0.767 121.829 121.223 -0.268 0.000 2.027 135 L HA -0.024 4.320 4.340 0.008 0.000 0.206 135 L C 0.104 176.878 176.870 -0.160 0.000 1.074 135 L CA 1.065 55.835 54.840 -0.117 0.000 0.745 135 L CB -1.112 40.875 42.059 -0.120 0.000 0.898 135 L HN 0.157 nan 8.230 nan 0.000 0.433 136 P HA -0.141 nan 4.420 nan 0.000 0.220 136 P C 1.529 178.431 177.300 -0.663 0.000 1.148 136 P CA 1.313 64.235 63.100 -0.296 0.000 0.803 136 P CB 0.094 31.673 31.700 -0.202 0.000 0.782 137 L N -2.394 118.510 121.223 -0.531 0.000 2.611 137 L HA 0.122 4.467 4.340 0.008 0.000 0.229 137 L C 0.020 176.644 176.870 -0.410 0.000 1.137 137 L CA 0.081 54.599 54.840 -0.537 0.000 0.901 137 L CB -1.192 40.710 42.059 -0.262 0.000 1.098 137 L HN 0.194 nan 8.230 nan 0.000 0.456 138 H N -1.952 117.159 119.070 0.069 0.000 2.903 138 H HA -0.123 4.438 4.556 0.008 0.000 0.285 138 H C 0.263 175.703 175.328 0.186 0.000 1.231 138 H CA -0.064 56.047 56.048 0.106 0.000 1.135 138 H CB -1.307 28.487 29.762 0.053 0.000 1.328 138 H HN 0.211 nan 8.280 nan 0.000 0.388 139 R N 0.749 121.419 120.500 0.283 0.000 2.607 139 R HA 0.772 5.116 4.340 0.008 0.000 0.261 139 R C 0.977 177.446 176.300 0.282 0.000 1.051 139 R CA -0.099 56.179 56.100 0.297 0.000 1.110 139 R CB 1.130 31.642 30.300 0.353 0.000 1.158 139 R HN 0.284 nan 8.270 nan 0.000 0.543 140 G N -1.139 107.634 108.800 -0.046 0.000 2.569 140 G HA2 0.523 4.488 3.960 0.008 0.000 0.300 140 G HA3 0.523 4.488 3.960 0.008 0.000 0.300 140 G C -1.372 173.081 174.900 -0.745 0.000 1.269 140 G CA -0.321 44.450 45.100 -0.548 0.000 0.959 140 G HN 0.569 nan 8.290 nan 0.000 0.478 141 C N 0.539 119.201 119.300 -1.063 0.000 2.712 141 C HA 0.815 5.280 4.460 0.008 0.000 0.308 141 C C -0.693 173.936 174.990 -0.601 0.000 1.201 141 C CA -0.717 57.786 59.018 -0.859 0.000 1.554 141 C CB 0.283 27.308 27.740 -1.191 0.000 2.117 141 C HN 0.638 nan 8.230 nan 0.000 0.480 142 L N 5.323 126.271 121.223 -0.459 0.000 2.329 142 L HA 0.592 4.937 4.340 0.008 0.000 0.279 142 L C -0.494 176.227 176.870 -0.248 0.000 1.014 142 L CA -0.472 54.132 54.840 -0.393 0.000 0.814 142 L CB 1.357 43.162 42.059 -0.424 0.000 1.257 142 L HN 0.495 nan 8.230 nan 0.000 0.424 143 L N 4.026 125.117 121.223 -0.220 0.000 2.307 143 L HA 0.466 4.811 4.340 0.008 0.000 0.282 143 L C -0.208 176.731 176.870 0.116 0.000 1.051 143 L CA -0.601 54.214 54.840 -0.041 0.000 0.804 143 L CB 1.849 43.903 42.059 -0.007 0.000 1.197 143 L HN 0.501 nan 8.230 nan 0.000 0.431 144 I N 2.802 123.438 120.570 0.110 0.000 2.278 144 I HA 0.098 4.272 4.170 0.008 0.000 0.296 144 I C 1.060 177.343 176.117 0.277 0.000 1.121 144 I CA 0.176 61.570 61.300 0.157 0.000 1.267 144 I CB 1.230 39.247 38.000 0.027 0.000 1.447 144 I HN 0.784 nan 8.210 nan 0.000 0.509 145 A N 5.497 128.475 122.820 0.263 0.000 1.984 145 A HA 0.194 4.518 4.320 0.008 0.000 0.214 145 A C 0.719 178.415 177.584 0.188 0.000 1.173 145 A CA 0.744 52.908 52.037 0.212 0.000 0.673 145 A CB 0.185 19.214 19.000 0.048 0.000 0.830 145 A HN 0.668 nan 8.150 nan 0.000 0.453 146 E N -1.447 118.840 120.200 0.145 0.000 2.408 146 E HA 0.619 4.974 4.350 0.008 0.000 0.275 146 E C -1.373 175.279 176.600 0.088 0.000 0.935 146 E CA -0.548 55.906 56.400 0.089 0.000 0.775 146 E CB 1.912 31.641 29.700 0.049 0.000 1.277 146 E HN 0.247 nan 8.360 nan 0.000 0.455 147 M N 0.773 120.403 119.600 0.049 0.000 2.662 147 M HA 0.240 4.725 4.480 0.008 0.000 0.310 147 M C 0.697 177.005 176.300 0.014 0.000 1.204 147 M CA -0.606 54.722 55.300 0.046 0.000 0.891 147 M CB 2.022 34.649 32.600 0.045 0.000 1.732 147 M HN 0.640 nan 8.290 nan 0.000 0.467 148 S N -1.031 114.672 115.700 0.006 0.000 2.558 148 S HA 0.071 4.545 4.470 0.008 0.000 0.217 148 S C 0.559 175.124 174.600 -0.058 0.000 0.975 148 S CA -0.207 57.979 58.200 -0.022 0.000 0.912 148 S CB -0.388 62.796 63.200 -0.028 0.000 0.776 148 S HN 0.703 nan 8.310 nan 0.000 0.526 149 S N 1.406 117.076 115.700 -0.050 0.000 2.616 149 S HA 0.467 4.942 4.470 0.008 0.000 0.277 149 S C -0.090 174.474 174.600 -0.059 0.000 1.234 149 S CA -0.661 57.500 58.200 -0.066 0.000 1.028 149 S CB 0.639 63.807 63.200 -0.053 0.000 0.988 149 S HN 0.204 nan 8.310 nan 0.000 0.522 150 T N 2.041 116.558 114.554 -0.063 0.000 2.867 150 T HA 0.462 4.817 4.350 0.008 0.000 0.297 150 T C 1.434 176.104 174.700 -0.050 0.000 0.989 150 T CA 0.859 62.927 62.100 -0.052 0.000 1.159 150 T CB -0.066 68.772 68.868 -0.049 0.000 0.928 150 T HN 1.527 nan 8.240 nan 0.000 0.538 151 G N 2.853 111.624 108.800 -0.048 0.000 2.157 151 G HA2 -0.281 3.684 3.960 0.008 0.000 0.248 151 G HA3 -0.281 3.684 3.960 0.008 0.000 0.248 151 G C 0.438 175.298 174.900 -0.068 0.000 0.979 151 G CA 0.142 45.211 45.100 -0.052 0.000 0.650 151 G HN 1.002 nan 8.290 nan 0.000 0.529 152 S N -0.389 115.269 115.700 -0.071 0.000 2.573 152 S HA 0.238 4.712 4.470 0.008 0.000 0.297 152 S C 1.621 176.145 174.600 -0.127 0.000 1.280 152 S CA 0.427 58.571 58.200 -0.095 0.000 1.061 152 S CB 0.195 63.351 63.200 -0.073 0.000 0.812 152 S HN 0.564 nan 8.310 nan 0.000 0.500 153 L N 3.864 124.968 121.223 -0.199 0.000 2.607 153 L HA 0.276 4.620 4.340 0.008 0.000 0.228 153 L C 1.341 177.956 176.870 -0.426 0.000 1.123 153 L CA -0.033 54.655 54.840 -0.254 0.000 0.890 153 L CB -0.314 41.594 42.059 -0.251 0.000 1.103 153 L HN 0.743 nan 8.230 nan 0.000 0.468 154 A N 1.171 123.746 122.820 -0.409 0.000 3.056 154 A HA 0.457 4.782 4.320 0.008 0.000 0.274 154 A C 0.465 178.004 177.584 -0.076 0.000 1.661 154 A CA -0.089 51.694 52.037 -0.423 0.000 1.363 154 A CB -0.802 18.077 19.000 -0.201 0.000 1.139 154 A HN 0.313 nan 8.150 nan 0.000 0.598 155 T N -3.139 111.396 114.554 -0.032 0.000 2.865 155 T HA 0.765 5.119 4.350 0.008 0.000 0.294 155 T C 0.856 175.595 174.700 0.065 0.000 1.119 155 T CA 0.133 62.243 62.100 0.017 0.000 1.007 155 T CB 1.114 69.971 68.868 -0.018 0.000 1.225 155 T HN 1.957 nan 8.240 nan 0.000 0.515 156 G N 1.517 110.340 108.800 0.038 0.000 2.672 156 G HA2 -0.358 3.606 3.960 0.008 0.000 0.324 156 G HA3 -0.358 3.606 3.960 0.008 0.000 0.324 156 G C 0.582 175.516 174.900 0.057 0.000 1.286 156 G CA 1.019 46.141 45.100 0.037 0.000 1.004 156 G HN 0.842 nan 8.290 nan 0.000 0.548 157 D N -0.722 119.715 120.400 0.061 0.000 2.178 157 D HA -0.046 4.598 4.640 0.008 0.000 0.201 157 D C 1.877 178.223 176.300 0.077 0.000 0.980 157 D CA 1.722 55.754 54.000 0.053 0.000 0.842 157 D CB -0.244 40.583 40.800 0.044 0.000 0.948 157 D HN 0.479 nan 8.370 nan 0.000 0.472 158 Y N 1.442 121.741 120.300 -0.002 0.000 2.145 158 Y HA -0.247 4.300 4.550 -0.004 0.000 0.286 158 Y C 2.369 178.273 175.900 0.007 0.000 1.145 158 Y CA 1.914 60.018 58.100 0.007 0.000 1.148 158 Y CB -0.284 38.181 38.460 0.008 0.000 0.981 158 Y HN -0.105 nan 8.280 nan 0.000 0.507 159 T N 0.632 115.332 114.554 0.243 0.000 2.720 159 T HA -0.193 4.162 4.350 0.008 0.000 0.268 159 T C 1.851 176.547 174.700 -0.008 0.000 1.037 159 T CA 1.770 63.938 62.100 0.114 0.000 1.144 159 T CB -0.262 68.641 68.868 0.059 0.000 0.864 159 T HN 0.332 nan 8.240 nan 0.000 0.444 160 R N 0.874 121.368 120.500 -0.011 0.000 2.105 160 R HA -0.000 4.345 4.340 0.008 0.000 0.239 160 R C 2.820 179.093 176.300 -0.045 0.000 1.135 160 R CA 1.284 57.361 56.100 -0.038 0.000 0.967 160 R CB -0.480 29.808 30.300 -0.021 0.000 0.861 160 R HN 0.379 nan 8.270 nan 0.000 0.442 161 A N 1.141 123.924 122.820 -0.062 0.000 1.933 161 A HA -0.110 4.214 4.320 0.008 0.000 0.218 161 A C 2.350 179.888 177.584 -0.077 0.000 1.175 161 A CA 1.652 53.637 52.037 -0.087 0.000 0.628 161 A CB -0.547 18.358 19.000 -0.158 0.000 0.814 161 A HN 0.404 nan 8.150 nan 0.000 0.444 162 A N -0.563 122.207 122.820 -0.083 0.000 1.902 162 A HA 0.017 4.342 4.320 0.008 0.000 0.217 162 A C 2.221 179.888 177.584 0.138 0.000 1.181 162 A CA 1.731 53.779 52.037 0.018 0.000 0.623 162 A CB -0.889 18.156 19.000 0.075 0.000 0.818 162 A HN 0.375 nan 8.150 nan 0.000 0.443 163 V N 0.135 120.069 119.914 0.033 0.000 2.295 163 V HA -0.265 3.860 4.120 0.008 0.000 0.246 163 V C 2.659 178.772 176.094 0.032 0.000 1.049 163 V CA 2.334 64.643 62.300 0.016 0.000 1.024 163 V CB -0.829 30.883 31.823 -0.186 0.000 0.648 163 V HN 0.705 nan 8.190 nan 0.000 0.447 164 R N -0.260 120.244 120.500 0.007 0.000 2.081 164 R HA -0.190 4.155 4.340 0.008 0.000 0.235 164 R C 2.362 178.695 176.300 0.055 0.000 1.131 164 R CA 2.167 58.276 56.100 0.015 0.000 0.960 164 R CB -0.321 29.983 30.300 0.006 0.000 0.856 164 R HN 0.478 nan 8.270 nan 0.000 0.436 165 M N 0.023 119.668 119.600 0.074 0.000 2.117 165 M HA -0.136 4.349 4.480 0.008 0.000 0.262 165 M C 2.141 178.561 176.300 0.200 0.000 1.065 165 M CA 1.986 57.373 55.300 0.146 0.000 1.114 165 M CB -0.098 32.538 32.600 0.060 0.000 1.361 165 M HN 0.366 nan 8.290 nan 0.000 0.408 166 A N 0.127 122.999 122.820 0.086 0.000 1.877 166 A HA -0.212 4.113 4.320 0.008 0.000 0.216 166 A C 1.824 179.434 177.584 0.043 0.000 1.186 166 A CA 1.999 54.026 52.037 -0.017 0.000 0.620 166 A CB -0.861 17.960 19.000 -0.300 0.000 0.822 166 A HN 0.644 nan 8.150 nan 0.000 0.443 167 E N -0.338 119.839 120.200 -0.038 0.000 2.118 167 E HA -0.201 4.154 4.350 0.008 0.000 0.195 167 E C 1.700 178.369 176.600 0.115 0.000 0.992 167 E CA 1.427 57.855 56.400 0.047 0.000 0.804 167 E CB -0.131 29.573 29.700 0.006 0.000 0.741 167 E HN 0.738 nan 8.360 nan 0.000 0.458 168 E N -0.612 119.626 120.200 0.063 0.000 2.489 168 E HA -0.029 4.325 4.350 0.008 0.000 0.193 168 E C 0.039 176.455 176.600 -0.306 0.000 1.057 168 E CA 0.292 56.643 56.400 -0.082 0.000 0.866 168 E CB 0.276 29.911 29.700 -0.107 0.000 0.916 168 E HN 0.331 nan 8.360 nan 0.000 0.500 169 H N -1.073 118.056 119.070 0.099 0.000 2.676 169 H HA 0.093 4.653 4.556 0.006 0.000 0.238 169 H C 1.060 176.482 175.328 0.156 0.000 1.276 169 H CA -0.112 56.007 56.048 0.118 0.000 0.983 169 H CB 0.562 30.391 29.762 0.112 0.000 2.000 169 H HN 0.026 nan 8.280 nan 0.000 0.584 170 S N -0.146 115.687 115.700 0.222 0.000 2.507 170 S HA -0.190 4.285 4.470 0.008 0.000 0.235 170 S C 1.699 176.410 174.600 0.185 0.000 0.988 170 S CA 0.997 59.325 58.200 0.214 0.000 0.944 170 S CB 0.013 63.330 63.200 0.195 0.000 0.762 170 S HN 0.756 nan 8.310 nan 0.000 0.526 171 E N -0.625 119.701 120.200 0.209 0.000 2.418 171 E HA -0.049 4.306 4.350 0.008 0.000 0.197 171 E C 1.338 178.201 176.600 0.440 0.000 1.026 171 E CA 0.631 57.181 56.400 0.251 0.000 0.862 171 E CB -0.243 29.552 29.700 0.158 0.000 0.799 171 E HN 0.631 nan 8.360 nan 0.000 0.518 172 F N 0.644 120.685 119.950 0.151 0.000 2.658 172 F HA 0.261 4.792 4.527 0.007 0.000 0.293 172 F C 0.146 175.859 175.800 -0.144 0.000 0.986 172 F CA -0.318 57.704 58.000 0.037 0.000 1.182 172 F CB 0.939 39.964 39.000 0.042 0.000 0.965 172 F HN -0.249 nan 8.300 nan 0.000 0.659 173 V N 3.334 123.174 119.914 -0.124 0.000 2.432 173 V HA 0.202 4.327 4.120 0.008 0.000 0.271 173 V C 1.049 177.005 176.094 -0.229 0.000 1.046 173 V CA 0.354 62.485 62.300 -0.281 0.000 0.945 173 V CB 0.975 32.733 31.823 -0.108 0.000 0.992 173 V HN 0.207 nan 8.190 nan 0.000 0.471 174 V N 1.952 121.630 119.914 -0.393 0.000 3.528 174 V HA 0.830 4.955 4.120 0.008 0.000 0.294 174 V C 0.618 176.550 176.094 -0.272 0.000 1.404 174 V CA 0.851 62.926 62.300 -0.376 0.000 1.065 174 V CB -0.078 31.469 31.823 -0.460 0.000 0.904 174 V HN 1.070 nan 8.190 nan 0.000 0.435 175 G N -0.034 108.553 108.800 -0.355 0.000 2.344 175 G HA2 0.445 4.410 3.960 0.008 0.000 0.282 175 G HA3 0.445 4.410 3.960 0.008 0.000 0.282 175 G C -1.838 172.518 174.900 -0.907 0.000 1.281 175 G CA -0.526 44.252 45.100 -0.536 0.000 0.877 175 G HN 0.171 nan 8.290 nan 0.000 0.494 176 F N -0.257 119.614 119.950 -0.132 0.000 2.588 176 F HA 0.672 5.206 4.527 0.010 0.000 0.310 176 F C -0.042 175.738 175.800 -0.034 0.000 1.082 176 F CA -1.081 56.877 58.000 -0.070 0.000 0.929 176 F CB 2.032 41.032 39.000 -0.001 0.000 1.254 176 F HN 0.188 nan 8.300 nan 0.000 0.455 177 I N 2.537 123.220 120.570 0.188 0.000 2.325 177 I HA 0.462 4.637 4.170 0.008 0.000 0.291 177 I C 0.068 176.308 176.117 0.206 0.000 1.019 177 I CA -0.104 61.297 61.300 0.169 0.000 1.302 177 I CB 0.286 38.364 38.000 0.130 0.000 1.401 177 I HN 0.696 nan 8.210 nan 0.000 0.485 178 S N 3.017 118.828 115.700 0.186 0.000 2.615 178 S HA 0.614 5.089 4.470 0.008 0.000 0.269 178 S C 0.351 175.012 174.600 0.101 0.000 1.161 178 S CA -0.263 58.020 58.200 0.139 0.000 0.817 178 S CB 1.439 64.724 63.200 0.143 0.000 1.131 178 S HN 0.637 nan 8.310 nan 0.000 0.467 179 G N -0.058 108.775 108.800 0.056 0.000 2.838 179 G HA2 0.489 4.454 3.960 0.008 0.000 0.210 179 G HA3 0.489 4.454 3.960 0.008 0.000 0.210 179 G C 0.131 175.044 174.900 0.021 0.000 1.153 179 G CA 0.308 45.434 45.100 0.042 0.000 0.778 179 G HN 0.881 nan 8.290 nan 0.000 0.539 180 S N -1.690 114.003 115.700 -0.013 0.000 2.688 180 S HA 0.455 4.930 4.470 0.008 0.000 0.275 180 S C -0.751 173.719 174.600 -0.217 0.000 1.175 180 S CA -0.911 57.244 58.200 -0.076 0.000 0.818 180 S CB 1.808 64.963 63.200 -0.075 0.000 1.157 180 S HN 0.269 nan 8.310 nan 0.000 0.482 181 R N 1.295 121.582 120.500 -0.355 0.000 2.484 181 R HA 0.230 4.575 4.340 0.008 0.000 0.293 181 R C 0.673 176.718 176.300 -0.425 0.000 1.023 181 R CA 0.253 55.911 56.100 -0.735 0.000 1.037 181 R CB 0.026 30.069 30.300 -0.428 0.000 0.951 181 R HN 0.596 nan 8.270 nan 0.000 0.418 182 V N 0.078 119.766 119.914 -0.377 0.000 3.572 182 V HA 0.223 4.348 4.120 0.008 0.000 0.260 182 V C 0.447 176.434 176.094 -0.178 0.000 1.324 182 V CA 0.194 62.351 62.300 -0.238 0.000 1.068 182 V CB 0.881 32.493 31.823 -0.353 0.000 0.837 182 V HN 0.508 nan 8.190 nan 0.000 0.450 183 S N 0.371 116.096 115.700 0.041 0.000 2.509 183 S HA 0.596 5.071 4.470 0.008 0.000 0.297 183 S C 0.539 175.241 174.600 0.170 0.000 1.118 183 S CA -0.643 57.602 58.200 0.075 0.000 1.074 183 S CB 1.552 64.840 63.200 0.146 0.000 1.038 183 S HN 0.235 nan 8.310 nan 0.000 0.498 184 M N 2.740 122.405 119.600 0.109 0.000 2.561 184 M HA 0.206 4.691 4.480 0.008 0.000 0.238 184 M C 0.105 176.506 176.300 0.168 0.000 1.131 184 M CA 0.597 55.966 55.300 0.115 0.000 1.046 184 M CB -1.098 31.541 32.600 0.065 0.000 1.532 184 M HN 0.498 nan 8.290 nan 0.000 0.497 185 K N 2.088 122.632 120.400 0.240 0.000 2.276 185 K HA 0.169 4.494 4.320 0.008 0.000 0.285 185 K C -1.552 175.244 176.600 0.326 0.000 1.062 185 K CA -1.360 55.103 56.287 0.293 0.000 0.918 185 K CB 1.212 33.967 32.500 0.423 0.000 1.055 185 K HN -0.075 nan 8.250 nan 0.000 0.477 186 P HA -0.076 nan 4.420 nan 0.000 0.237 186 P C -0.054 177.318 177.300 0.121 0.000 1.178 186 P CA 0.841 64.049 63.100 0.180 0.000 0.766 186 P CB 0.435 32.211 31.700 0.127 0.000 0.876 187 E N -0.706 119.522 120.200 0.047 0.000 2.418 187 E HA 0.029 4.384 4.350 0.008 0.000 0.197 187 E C 0.172 176.559 176.600 -0.354 0.000 1.026 187 E CA 0.466 56.765 56.400 -0.167 0.000 0.862 187 E CB -0.558 28.958 29.700 -0.306 0.000 0.799 187 E HN 0.324 nan 8.360 nan 0.000 0.518 188 F N 0.269 120.221 119.950 0.003 0.000 2.404 188 F HA 0.324 4.858 4.527 0.012 0.000 0.339 188 F C 0.318 176.027 175.800 -0.152 0.000 1.105 188 F CA -0.989 56.949 58.000 -0.103 0.000 1.087 188 F CB 0.700 39.671 39.000 -0.048 0.000 1.143 188 F HN -0.199 nan 8.300 nan 0.000 0.491 189 L N 3.247 124.431 121.223 -0.066 0.000 2.375 189 L HA 0.344 4.689 4.340 0.008 0.000 0.271 189 L C -0.682 176.093 176.870 -0.158 0.000 1.107 189 L CA -0.272 54.523 54.840 -0.074 0.000 0.806 189 L CB 0.689 42.687 42.059 -0.101 0.000 1.146 189 L HN 0.545 nan 8.230 nan 0.000 0.447 190 H N 2.861 122.037 119.070 0.176 0.000 2.587 190 H HA 0.556 5.116 4.556 0.007 0.000 0.325 190 H C -1.188 174.207 175.328 0.112 0.000 1.012 190 H CA -0.535 55.626 56.048 0.188 0.000 1.213 190 H CB 1.161 31.030 29.762 0.178 0.000 1.431 190 H HN 0.212 nan 8.280 nan 0.000 0.492 191 L N 3.054 124.387 121.223 0.184 0.000 2.322 191 L HA 0.457 4.802 4.340 0.008 0.000 0.281 191 L C -0.022 176.935 176.870 0.145 0.000 1.014 191 L CA -0.258 54.656 54.840 0.124 0.000 0.815 191 L CB 1.926 44.019 42.059 0.056 0.000 1.247 191 L HN 0.620 nan 8.230 nan 0.000 0.421 192 T N 4.550 119.182 114.554 0.131 0.000 2.833 192 T HA 0.527 4.882 4.350 0.008 0.000 0.297 192 T C -2.562 172.202 174.700 0.106 0.000 1.015 192 T CA -1.057 61.115 62.100 0.119 0.000 0.963 192 T CB 1.778 70.713 68.868 0.113 0.000 0.955 192 T HN 0.310 nan 8.240 nan 0.000 0.449 193 P HA 0.482 nan 4.420 nan 0.000 0.297 193 P C 0.425 177.785 177.300 0.100 0.000 1.307 193 P CA -0.233 62.923 63.100 0.093 0.000 0.773 193 P CB 0.593 32.342 31.700 0.082 0.000 1.265 194 G N -1.753 107.122 108.800 0.124 0.000 2.289 194 G HA2 -0.088 3.877 3.960 0.008 0.000 0.280 194 G HA3 -0.088 3.877 3.960 0.008 0.000 0.280 194 G C -0.514 174.583 174.900 0.328 0.000 1.089 194 G CA -0.159 45.027 45.100 0.143 0.000 0.939 194 G HN 0.466 nan 8.290 nan 0.000 0.499 195 V N 0.492 120.620 119.914 0.356 0.000 2.487 195 V HA 0.738 4.863 4.120 0.008 0.000 0.298 195 V C 0.157 176.291 176.094 0.067 0.000 1.028 195 V CA -0.524 61.911 62.300 0.225 0.000 0.860 195 V CB 1.826 33.727 31.823 0.129 0.000 0.991 195 V HN 0.556 nan 8.190 nan 0.000 0.427 196 Q N 2.452 122.301 119.800 0.082 0.000 2.462 196 Q HA 0.508 4.853 4.340 0.008 0.000 0.285 196 Q C 0.315 176.420 176.000 0.175 0.000 1.035 196 Q CA -0.867 54.963 55.803 0.045 0.000 0.799 196 Q CB 3.011 31.505 28.738 -0.407 0.000 1.452 196 Q HN 0.541 nan 8.270 nan 0.000 0.404 197 L N 0.136 121.450 121.223 0.152 0.000 2.093 197 L HA -0.039 4.306 4.340 0.008 0.000 0.208 197 L C 0.509 177.383 176.870 0.007 0.000 1.085 197 L CA 1.171 56.005 54.840 -0.009 0.000 0.755 197 L CB -0.030 41.927 42.059 -0.170 0.000 0.904 197 L HN 0.491 nan 8.230 nan 0.000 0.435 198 E N 0.431 120.634 120.200 0.007 0.000 2.242 198 E HA 0.395 4.749 4.350 0.008 0.000 0.275 198 E C -0.247 176.381 176.600 0.047 0.000 1.002 198 E CA -0.321 56.088 56.400 0.015 0.000 0.841 198 E CB 1.521 31.223 29.700 0.003 0.000 1.109 198 E HN 0.067 nan 8.360 nan 0.000 0.394 199 A N 1.269 124.124 122.820 0.058 0.000 2.483 199 A HA 0.514 4.838 4.320 0.008 0.000 0.238 199 A C 0.719 178.372 177.584 0.114 0.000 1.070 199 A CA 0.996 53.086 52.037 0.087 0.000 0.770 199 A CB 0.083 19.119 19.000 0.061 0.000 1.008 199 A HN 0.691 nan 8.150 nan 0.000 0.497 200 G N -0.514 108.387 108.800 0.168 0.000 2.356 200 G HA2 0.607 4.572 3.960 0.008 0.000 0.266 200 G HA3 0.607 4.572 3.960 0.008 0.000 0.266 200 G C -0.232 174.816 174.900 0.246 0.000 1.312 200 G CA 0.150 45.360 45.100 0.183 0.000 0.922 200 G HN 2.248 nan 8.290 nan 0.000 0.480 201 G N -0.974 107.964 108.800 0.230 0.000 2.570 201 G HA2 0.732 4.696 3.960 0.008 0.000 0.310 201 G HA3 0.732 4.696 3.960 0.008 0.000 0.310 201 G C -1.559 173.407 174.900 0.109 0.000 1.266 201 G CA 0.956 46.075 45.100 0.031 0.000 0.825 201 G HN 1.427 nan 8.290 nan 0.000 0.483 202 D N -2.096 118.298 120.400 -0.011 0.000 2.650 202 D HA 0.316 4.961 4.640 0.008 0.000 0.255 202 D C 0.568 176.868 176.300 0.000 0.000 1.135 202 D CA -0.580 53.440 54.000 0.034 0.000 1.099 202 D CB 0.655 41.481 40.800 0.044 0.000 1.273 202 D HN 0.356 nan 8.370 nan 0.000 0.628 203 N N -0.572 118.131 118.700 0.005 0.000 2.322 203 N HA 0.027 4.772 4.740 0.008 0.000 0.194 203 N C 0.126 175.628 175.510 -0.014 0.000 1.126 203 N CA 0.034 53.082 53.050 -0.003 0.000 0.845 203 N CB -0.099 38.391 38.487 0.004 0.000 0.976 203 N HN 0.463 nan 8.380 nan 0.000 0.475 204 L N -0.578 120.631 121.223 -0.024 0.000 3.291 204 L HA 0.416 4.760 4.340 0.008 0.000 0.307 204 L C 0.818 177.661 176.870 -0.045 0.000 1.303 204 L CA -0.131 54.691 54.840 -0.030 0.000 0.949 204 L CB 0.505 42.549 42.059 -0.027 0.000 1.375 204 L HN 0.243 nan 8.230 nan 0.000 0.596 205 G N -0.115 108.652 108.800 -0.054 0.000 2.175 205 G HA2 -0.322 3.643 3.960 0.008 0.000 0.244 205 G HA3 -0.322 3.643 3.960 0.008 0.000 0.244 205 G C 0.239 175.075 174.900 -0.106 0.000 0.982 205 G CA 0.112 45.171 45.100 -0.068 0.000 0.641 205 G HN 0.397 nan 8.290 nan 0.000 0.527 206 Q N 0.969 120.683 119.800 -0.144 0.000 2.352 206 Q HA 0.606 4.951 4.340 0.008 0.000 0.260 206 Q C 0.204 175.987 176.000 -0.361 0.000 0.976 206 Q CA 0.595 56.239 55.803 -0.265 0.000 0.881 206 Q CB 0.351 28.895 28.738 -0.322 0.000 1.235 206 Q HN 0.575 nan 8.270 nan 0.000 0.419 207 Q N 2.602 122.152 119.800 -0.417 0.000 2.347 207 Q HA 0.407 4.752 4.340 0.008 0.000 0.271 207 Q C -1.400 174.359 176.000 -0.402 0.000 1.064 207 Q CA -0.711 54.895 55.803 -0.328 0.000 0.800 207 Q CB 1.730 30.384 28.738 -0.140 0.000 1.304 207 Q HN 0.581 nan 8.270 nan 0.000 0.438 208 Y N 0.877 121.191 120.300 0.023 0.000 2.387 208 Y HA 0.451 5.007 4.550 0.009 0.000 0.336 208 Y C -0.164 175.759 175.900 0.038 0.000 1.067 208 Y CA -0.737 57.383 58.100 0.034 0.000 1.114 208 Y CB 1.642 40.126 38.460 0.041 0.000 1.208 208 Y HN 0.597 nan 8.280 nan 0.000 0.458 209 N N -0.575 118.264 118.700 0.230 0.000 2.321 209 N HA 0.549 5.293 4.740 0.008 0.000 0.290 209 N C -1.210 174.393 175.510 0.156 0.000 1.212 209 N CA -0.970 52.171 53.050 0.150 0.000 0.767 209 N CB 1.619 40.166 38.487 0.101 0.000 1.494 209 N HN 0.572 nan 8.380 nan 0.000 0.479 210 S N -0.001 115.769 115.700 0.117 0.000 2.632 210 S HA 0.366 4.841 4.470 0.008 0.000 0.267 210 S C -1.889 172.784 174.600 0.121 0.000 1.276 210 S CA -0.919 57.350 58.200 0.114 0.000 0.998 210 S CB 1.545 64.789 63.200 0.073 0.000 0.953 210 S HN 0.304 nan 8.310 nan 0.000 0.547 211 P HA -0.138 nan 4.420 nan 0.000 0.216 211 P C 1.671 179.033 177.300 0.104 0.000 1.150 211 P CA 1.214 64.400 63.100 0.143 0.000 0.837 211 P CB 0.000 31.801 31.700 0.167 0.000 0.786 212 Q N -0.144 119.702 119.800 0.076 0.000 2.084 212 Q HA -0.255 4.090 4.340 0.008 0.000 0.202 212 Q C 2.205 178.234 176.000 0.050 0.000 0.978 212 Q CA 1.686 57.522 55.803 0.055 0.000 0.844 212 Q CB -0.278 28.481 28.738 0.035 0.000 0.898 212 Q HN 0.065 nan 8.270 nan 0.000 0.426 213 E N -0.158 120.074 120.200 0.053 0.000 2.051 213 E HA -0.168 4.186 4.350 0.008 0.000 0.192 213 E C 1.878 178.508 176.600 0.049 0.000 0.991 213 E CA 1.908 58.336 56.400 0.046 0.000 0.799 213 E CB -0.219 29.511 29.700 0.050 0.000 0.748 213 E HN 0.352 nan 8.360 nan 0.000 0.449 214 V N -1.186 118.769 119.914 0.069 0.000 2.649 214 V HA -0.028 4.097 4.120 0.008 0.000 0.248 214 V C 2.083 178.220 176.094 0.073 0.000 1.054 214 V CA 1.062 63.404 62.300 0.069 0.000 1.073 214 V CB -0.330 31.544 31.823 0.086 0.000 0.699 214 V HN 0.185 nan 8.190 nan 0.000 0.463 215 I N 1.902 122.526 120.570 0.090 0.000 2.339 215 I HA 0.147 4.321 4.170 0.008 0.000 0.245 215 I C 2.721 178.879 176.117 0.069 0.000 1.096 215 I CA 1.698 63.061 61.300 0.105 0.000 1.408 215 I CB -1.862 36.224 38.000 0.143 0.000 1.092 215 I HN 0.406 nan 8.210 nan 0.000 0.423 216 G N 1.380 110.209 108.800 0.049 0.000 2.424 216 G HA2 -0.151 3.813 3.960 0.008 0.000 0.214 216 G HA3 -0.151 3.813 3.960 0.008 0.000 0.214 216 G C 1.681 176.585 174.900 0.006 0.000 1.202 216 G CA 0.373 45.483 45.100 0.017 0.000 0.793 216 G HN 0.193 nan 8.290 nan 0.000 0.534 217 K N 0.368 120.774 120.400 0.011 0.000 2.166 217 K HA 0.151 4.476 4.320 0.008 0.000 0.201 217 K C 2.308 178.906 176.600 -0.004 0.000 1.052 217 K CA 0.387 56.675 56.287 0.001 0.000 0.969 217 K CB -0.120 32.383 32.500 0.005 0.000 0.761 217 K HN 0.211 nan 8.250 nan 0.000 0.459 218 R N -0.106 120.396 120.500 0.002 0.000 2.317 218 R HA 0.103 4.448 4.340 0.008 0.000 0.208 218 R C 0.619 176.899 176.300 -0.034 0.000 0.914 218 R CA 0.544 56.635 56.100 -0.014 0.000 1.060 218 R CB 0.316 30.614 30.300 -0.003 0.000 1.015 218 R HN 0.344 nan 8.270 nan 0.000 0.498 219 G N 1.198 109.992 108.800 -0.011 0.000 2.153 219 G HA2 -0.290 3.674 3.960 0.008 0.000 0.252 219 G HA3 -0.290 3.674 3.960 0.008 0.000 0.252 219 G C 0.091 174.991 174.900 0.000 0.000 0.994 219 G CA 0.374 45.466 45.100 -0.012 0.000 0.698 219 G HN 0.311 nan 8.290 nan 0.000 0.521 220 S N -0.345 115.377 115.700 0.037 0.000 2.608 220 S HA 0.433 4.908 4.470 0.008 0.000 0.261 220 S C 1.020 175.743 174.600 0.204 0.000 1.314 220 S CA -0.006 58.260 58.200 0.110 0.000 0.992 220 S CB 0.987 64.256 63.200 0.116 0.000 0.935 220 S HN 0.273 nan 8.310 nan 0.000 0.564 221 D N -0.025 120.533 120.400 0.264 0.000 2.338 221 D HA 0.282 4.927 4.640 0.008 0.000 0.224 221 D C 0.179 176.590 176.300 0.185 0.000 0.967 221 D CA 0.847 55.025 54.000 0.297 0.000 0.896 221 D CB 0.345 41.310 40.800 0.275 0.000 1.028 221 D HN 0.310 nan 8.370 nan 0.000 0.493 222 I N 1.581 122.226 120.570 0.126 0.000 2.582 222 I HA 0.278 4.453 4.170 0.008 0.000 0.292 222 I C -0.473 175.706 176.117 0.103 0.000 1.066 222 I CA -1.061 60.284 61.300 0.076 0.000 1.053 222 I CB 2.864 40.871 38.000 0.012 0.000 1.241 222 I HN -0.173 nan 8.210 nan 0.000 0.421 223 I N 3.862 124.494 120.570 0.104 0.000 2.385 223 I HA 0.579 4.754 4.170 0.008 0.000 0.294 223 I C -0.825 175.326 176.117 0.057 0.000 0.988 223 I CA -0.473 60.885 61.300 0.096 0.000 1.265 223 I CB 1.427 39.500 38.000 0.121 0.000 1.388 223 I HN 0.378 nan 8.210 nan 0.000 0.480 224 I N 6.367 126.967 120.570 0.050 0.000 2.339 224 I HA 0.432 4.607 4.170 0.008 0.000 0.290 224 I C -0.732 175.364 176.117 -0.034 0.000 0.994 224 I CA -0.784 60.529 61.300 0.020 0.000 1.191 224 I CB 1.802 39.840 38.000 0.063 0.000 1.343 224 I HN 0.384 nan 8.210 nan 0.000 0.458 225 V N 5.764 125.607 119.914 -0.118 0.000 2.525 225 V HA 0.536 4.661 4.120 0.008 0.000 0.299 225 V C 0.542 176.519 176.094 -0.196 0.000 1.034 225 V CA -0.325 61.833 62.300 -0.237 0.000 0.863 225 V CB 1.379 32.871 31.823 -0.552 0.000 0.999 225 V HN 0.936 nan 8.190 nan 0.000 0.423 226 G N 3.258 111.976 108.800 -0.137 0.000 2.529 226 G HA2 0.106 4.070 3.960 0.008 0.000 0.220 226 G HA3 0.106 4.070 3.960 0.008 0.000 0.220 226 G C 1.082 175.919 174.900 -0.104 0.000 1.976 226 G CA -0.141 44.904 45.100 -0.091 0.000 0.789 226 G HN 0.546 nan 8.290 nan 0.000 0.695 227 R N 0.367 120.831 120.500 -0.060 0.000 2.127 227 R HA -0.051 4.294 4.340 0.008 0.000 0.238 227 R C 2.639 178.878 176.300 -0.101 0.000 1.134 227 R CA 1.104 57.170 56.100 -0.056 0.000 0.975 227 R CB -0.508 29.791 30.300 -0.003 0.000 0.865 227 R HN 0.401 nan 8.270 nan 0.000 0.447 228 G N 0.675 109.360 108.800 -0.192 0.000 2.450 228 G HA2 -0.231 3.734 3.960 0.008 0.000 0.220 228 G HA3 -0.231 3.734 3.960 0.008 0.000 0.220 228 G C 1.343 176.219 174.900 -0.040 0.000 1.130 228 G CA 0.805 45.812 45.100 -0.154 0.000 0.760 228 G HN 0.225 nan 8.290 nan 0.000 0.557 229 I N 0.064 120.552 120.570 -0.137 0.000 2.685 229 I HA 0.086 4.260 4.170 0.008 0.000 0.251 229 I C 2.327 178.423 176.117 -0.035 0.000 1.102 229 I CA 0.011 61.281 61.300 -0.050 0.000 1.442 229 I CB -0.006 37.934 38.000 -0.101 0.000 1.194 229 I HN -0.023 nan 8.210 nan 0.000 0.448 230 I N 0.562 121.098 120.570 -0.055 0.000 2.394 230 I HA -0.184 3.991 4.170 0.008 0.000 0.251 230 I C 2.306 178.410 176.117 -0.022 0.000 1.136 230 I CA 1.511 62.788 61.300 -0.038 0.000 1.425 230 I CB -1.068 36.908 38.000 -0.039 0.000 1.079 230 I HN 0.133 nan 8.210 nan 0.000 0.425 231 S N 0.589 116.278 115.700 -0.019 0.000 2.527 231 S HA 0.219 4.693 4.470 0.008 0.000 0.222 231 S C 1.159 175.757 174.600 -0.004 0.000 0.985 231 S CA 0.041 58.235 58.200 -0.010 0.000 0.921 231 S CB -0.145 63.050 63.200 -0.008 0.000 0.772 231 S HN 0.434 nan 8.310 nan 0.000 0.529 232 A N 1.125 123.945 122.820 0.001 0.000 2.425 232 A HA 0.665 4.990 4.320 0.008 0.000 0.242 232 A C 1.526 179.112 177.584 0.003 0.000 1.077 232 A CA 0.258 52.300 52.037 0.008 0.000 0.781 232 A CB 0.005 19.020 19.000 0.025 0.000 1.020 232 A HN 0.326 nan 8.150 nan 0.000 0.494 233 A N 0.938 123.760 122.820 0.003 0.000 1.858 233 A HA -0.034 4.291 4.320 0.008 0.000 0.216 233 A C 1.059 178.642 177.584 -0.001 0.000 1.190 233 A CA 1.868 53.905 52.037 -0.000 0.000 0.617 233 A CB -0.325 18.675 19.000 -0.000 0.000 0.827 233 A HN 0.791 nan 8.150 nan 0.000 0.443 234 D N -1.273 119.128 120.400 0.001 0.000 2.467 234 D HA 0.412 5.057 4.640 0.008 0.000 0.220 234 D C 0.880 177.182 176.300 0.003 0.000 1.103 234 D CA -0.358 53.642 54.000 -0.001 0.000 0.886 234 D CB 0.706 41.505 40.800 -0.001 0.000 1.025 234 D HN 0.044 nan 8.370 nan 0.000 0.514 235 R N 2.131 122.629 120.500 -0.003 0.000 2.115 235 R HA -0.024 4.321 4.340 0.008 0.000 0.230 235 R C 1.763 178.060 176.300 -0.005 0.000 1.111 235 R CA 0.481 56.578 56.100 -0.005 0.000 0.976 235 R CB -0.297 29.991 30.300 -0.020 0.000 0.870 235 R HN 0.401 nan 8.270 nan 0.000 0.445 236 L N 1.051 122.267 121.223 -0.013 0.000 2.005 236 L HA -0.121 4.224 4.340 0.008 0.000 0.207 236 L C 2.069 178.937 176.870 -0.003 0.000 1.072 236 L CA 1.952 56.782 54.840 -0.017 0.000 0.744 236 L CB -0.641 41.404 42.059 -0.024 0.000 0.895 236 L HN 0.265 nan 8.230 nan 0.000 0.433 237 E N -0.597 119.603 120.200 0.000 0.000 2.110 237 E HA -0.243 4.112 4.350 0.008 0.000 0.193 237 E C 2.030 178.641 176.600 0.018 0.000 0.988 237 E CA 1.179 57.580 56.400 0.003 0.000 0.804 237 E CB -0.159 29.540 29.700 -0.002 0.000 0.745 237 E HN 0.617 nan 8.360 nan 0.000 0.458 238 A N 1.312 124.156 122.820 0.040 0.000 1.877 238 A HA -0.102 4.223 4.320 0.008 0.000 0.216 238 A C 2.440 180.135 177.584 0.184 0.000 1.186 238 A CA 1.867 53.966 52.037 0.103 0.000 0.620 238 A CB -0.873 18.201 19.000 0.124 0.000 0.822 238 A HN 0.426 nan 8.150 nan 0.000 0.443 239 A N -0.505 122.384 122.820 0.114 0.000 1.908 239 A HA -0.184 4.141 4.320 0.008 0.000 0.218 239 A C 1.964 179.606 177.584 0.096 0.000 1.181 239 A CA 1.783 53.882 52.037 0.104 0.000 0.627 239 A CB -0.472 18.534 19.000 0.010 0.000 0.818 239 A HN 0.478 nan 8.150 nan 0.000 0.445 240 E N -0.620 119.607 120.200 0.045 0.000 2.077 240 E HA -0.173 4.182 4.350 0.008 0.000 0.193 240 E C 2.117 178.731 176.600 0.023 0.000 0.989 240 E CA 1.121 57.536 56.400 0.024 0.000 0.800 240 E CB -0.379 29.322 29.700 0.001 0.000 0.746 240 E HN 0.527 nan 8.360 nan 0.000 0.452 241 M N -0.319 119.278 119.600 -0.006 0.000 2.080 241 M HA -0.176 4.309 4.480 0.008 0.000 0.260 241 M C 2.248 178.473 176.300 -0.125 0.000 1.068 241 M CA 1.426 56.669 55.300 -0.096 0.000 1.109 241 M CB -1.235 31.247 32.600 -0.197 0.000 1.342 241 M HN 0.139 nan 8.290 nan 0.000 0.405 242 Y N -0.080 120.230 120.300 0.016 0.000 2.181 242 Y HA -0.175 4.380 4.550 0.008 0.000 0.288 242 Y C 2.747 178.684 175.900 0.061 0.000 1.146 242 Y CA 1.775 59.893 58.100 0.029 0.000 1.164 242 Y CB -0.668 37.798 38.460 0.010 0.000 0.982 242 Y HN 0.236 nan 8.280 nan 0.000 0.515 243 R N 0.857 121.467 120.500 0.184 0.000 2.080 243 R HA -0.199 4.146 4.340 0.008 0.000 0.236 243 R C 2.037 178.451 176.300 0.189 0.000 1.137 243 R CA 1.969 58.162 56.100 0.155 0.000 0.943 243 R CB -0.165 30.178 30.300 0.072 0.000 0.846 243 R HN 0.262 nan 8.270 nan 0.000 0.431 244 K N -0.100 120.378 120.400 0.131 0.000 2.057 244 K HA -0.109 4.216 4.320 0.008 0.000 0.207 244 K C 2.128 178.832 176.600 0.173 0.000 1.049 244 K CA 1.406 57.785 56.287 0.153 0.000 0.931 244 K CB -0.163 32.384 32.500 0.079 0.000 0.714 244 K HN 0.252 nan 8.250 nan 0.000 0.440 245 A N 1.588 124.474 122.820 0.110 0.000 1.858 245 A HA -0.146 4.179 4.320 0.008 0.000 0.216 245 A C 2.403 180.085 177.584 0.162 0.000 1.190 245 A CA 1.990 54.083 52.037 0.094 0.000 0.617 245 A CB -0.835 18.179 19.000 0.024 0.000 0.827 245 A HN 0.337 nan 8.150 nan 0.000 0.443 246 A N -1.798 121.153 122.820 0.217 0.000 1.930 246 A HA -0.155 4.170 4.320 0.008 0.000 0.217 246 A C 2.125 179.902 177.584 0.322 0.000 1.175 246 A CA 1.285 53.472 52.037 0.250 0.000 0.627 246 A CB -0.793 18.362 19.000 0.258 0.000 0.815 246 A HN 0.845 nan 8.150 nan 0.000 0.443 247 W N 0.732 122.139 121.300 0.178 0.000 2.409 247 W HA -0.140 4.525 4.660 0.008 0.000 0.299 247 W C 1.927 178.588 176.519 0.238 0.000 1.203 247 W CA 1.978 59.471 57.345 0.246 0.000 1.298 247 W CB -0.048 29.525 29.460 0.189 0.000 1.127 247 W HN 0.490 nan 8.180 nan 0.000 0.528 248 E N 0.999 121.334 120.200 0.225 0.000 2.106 248 E HA -0.144 4.211 4.350 0.008 0.000 0.192 248 E C 2.114 178.707 176.600 -0.012 0.000 0.984 248 E CA 2.139 58.582 56.400 0.072 0.000 0.806 248 E CB -0.672 29.088 29.700 0.100 0.000 0.750 248 E HN 0.123 nan 8.360 nan 0.000 0.458 249 A N -0.169 122.677 122.820 0.044 0.000 1.933 249 A HA -0.170 4.154 4.320 0.008 0.000 0.218 249 A C 2.231 179.803 177.584 -0.020 0.000 1.175 249 A CA 1.562 53.612 52.037 0.021 0.000 0.628 249 A CB -1.069 17.973 19.000 0.070 0.000 0.814 249 A HN 0.557 nan 8.150 nan 0.000 0.444 250 Y N 0.653 120.859 120.300 -0.157 0.000 2.145 250 Y HA -0.171 4.384 4.550 0.007 0.000 0.286 250 Y C 1.844 177.514 175.900 -0.384 0.000 1.145 250 Y CA 1.847 59.775 58.100 -0.287 0.000 1.148 250 Y CB -0.460 37.769 38.460 -0.386 0.000 0.981 250 Y HN 0.193 nan 8.280 nan 0.000 0.507 251 L N -0.646 120.131 121.223 -0.743 0.000 2.083 251 L HA -0.217 4.127 4.340 0.008 0.000 0.209 251 L C 2.562 179.162 176.870 -0.450 0.000 1.083 251 L CA 1.573 55.962 54.840 -0.752 0.000 0.752 251 L CB -0.726 41.063 42.059 -0.450 0.000 0.899 251 L HN 0.187 nan 8.230 nan 0.000 0.433 252 S N -0.621 114.910 115.700 -0.281 0.000 2.383 252 S HA -0.167 4.307 4.470 0.008 0.000 0.227 252 S C 2.043 176.536 174.600 -0.178 0.000 1.026 252 S CA 1.043 59.137 58.200 -0.177 0.000 0.981 252 S CB -0.223 62.914 63.200 -0.104 0.000 0.818 252 S HN 0.357 nan 8.310 nan 0.000 0.472 253 R N 0.632 121.015 120.500 -0.196 0.000 2.115 253 R HA -0.005 4.339 4.340 0.008 0.000 0.230 253 R C 2.069 178.243 176.300 -0.210 0.000 1.111 253 R CA 0.960 56.962 56.100 -0.162 0.000 0.976 253 R CB -0.287 29.943 30.300 -0.118 0.000 0.870 253 R HN 0.308 nan 8.270 nan 0.000 0.445 254 L N 0.334 121.350 121.223 -0.346 0.000 2.313 254 L HA 0.204 4.548 4.340 0.008 0.000 0.214 254 L C 0.741 177.465 176.870 -0.243 0.000 1.119 254 L CA 1.561 56.185 54.840 -0.360 0.000 0.809 254 L CB -0.177 41.501 42.059 -0.636 0.000 0.933 254 L HN 0.487 nan 8.230 nan 0.000 0.449 255 G N 0.000 108.672 108.800 -0.213 0.000 5.446 255 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 255 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 255 G CA 0.000 45.014 45.100 -0.142 0.000 0.502 255 G HN 0.000 nan 8.290 nan 0.000 0.925