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 1suj_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKVYKKTCPN AKLSIYLGKR DFVDHVEHVE PVDGVVLIDP EYLKDRKVFV DATA SEQUENCE TLTCAFRYGR DDLDLIGMSF RKDLYSLATQ VYPPETKEPL TPLQEKLMKK DATA SEQUENCE LGAHAYPFCF KMGTNLPCSV TLQPGPDDTG KSCGVDFEVK AFCAENLEEK DATA SEQUENCE IHKRNSVQLV IRKVQFAPAN LGVAPKTEIT RQFMLSDRPL HLEASLDKEI DATA SEQUENCE YYHGEPINVN VKINNTTGKI VKKIKIIVEQ VTDVVLFSLD KYVKTVCAEE DATA SEQUENCE TNDTVAANST LSKTFSVTPM LANNREKRGL ALDGKLKHED TNLASTTVIR DATA SEQUENCE PGMDKEVLGI LVSYKVKVHL VVARGGILGD LTSSDVAVEL PLTLMHPKPS DATA SEQUENCE DXXXXXXXDI IIEEFARQKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.567 174.600 -0.055 0.000 1.055 5 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 5 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 6 K N 2.604 122.957 120.400 -0.078 0.000 2.172 6 K HA 0.725 5.044 4.320 -0.000 0.000 0.276 6 K C -0.425 176.023 176.600 -0.253 0.000 1.013 6 K CA -0.485 55.694 56.287 -0.181 0.000 0.913 6 K CB 1.033 33.413 32.500 -0.201 0.000 1.055 6 K HN 0.650 nan 8.250 nan 0.000 0.461 7 V N 0.953 120.659 119.914 -0.345 0.000 3.040 7 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 7 V C -1.658 174.175 176.094 -0.435 0.000 1.115 7 V CA -0.967 61.193 62.300 -0.234 0.000 0.998 7 V CB 1.231 33.085 31.823 0.052 0.000 1.042 7 V HN 0.714 nan 8.190 nan 0.000 0.433 8 Y N 1.773 122.193 120.300 0.200 0.000 2.409 8 Y HA 0.832 5.382 4.550 -0.000 0.000 0.343 8 Y C 0.098 176.093 175.900 0.159 0.000 0.973 8 Y CA -0.807 57.419 58.100 0.211 0.000 1.064 8 Y CB 2.030 40.676 38.460 0.310 0.000 1.207 8 Y HN 0.915 nan 8.280 nan 0.000 0.452 9 K N 0.811 121.282 120.400 0.118 0.000 2.444 9 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 9 K C -1.674 174.869 176.600 -0.095 0.000 0.993 9 K CA -1.178 54.954 56.287 -0.259 0.000 0.847 9 K CB 2.827 34.822 32.500 -0.842 0.000 1.340 9 K HN 0.512 nan 8.250 nan 0.000 0.446 10 K N 0.690 120.983 120.400 -0.179 0.000 2.535 10 K HA 0.352 4.671 4.320 -0.000 0.000 0.251 10 K C -1.430 175.126 176.600 -0.074 0.000 0.942 10 K CA -0.501 55.742 56.287 -0.072 0.000 0.798 10 K CB 2.279 34.749 32.500 -0.051 0.000 1.267 10 K HN 0.813 nan 8.250 nan 0.000 0.434 11 T N 2.423 116.956 114.554 -0.034 0.000 2.867 11 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 11 T C 0.347 175.048 174.700 0.003 0.000 1.000 11 T CA -0.689 61.405 62.100 -0.010 0.000 1.042 11 T CB 0.405 69.271 68.868 -0.003 0.000 0.973 11 T HN 0.783 nan 8.240 nan 0.000 0.465 12 C N 3.058 122.365 119.300 0.012 0.000 2.639 12 C HA 0.351 4.811 4.460 -0.000 0.000 0.360 12 C C -0.899 174.092 174.990 0.001 0.000 1.351 12 C CA -1.403 57.625 59.018 0.017 0.000 2.408 12 C CB -0.314 27.449 27.740 0.037 0.000 2.517 12 C HN 0.579 nan 8.230 nan 0.000 0.696 13 P HA -0.168 nan 4.420 nan 0.000 0.213 13 P C 1.038 178.321 177.300 -0.028 0.000 1.176 13 P CA 2.389 65.486 63.100 -0.005 0.000 0.919 13 P CB -0.257 31.446 31.700 0.006 0.000 0.791 14 N N -0.743 117.925 118.700 -0.053 0.000 2.501 14 N HA 0.124 4.864 4.740 -0.000 0.000 0.195 14 N C 0.633 176.063 175.510 -0.133 0.000 1.213 14 N CA 0.620 53.608 53.050 -0.104 0.000 0.864 14 N CB -1.071 37.318 38.487 -0.164 0.000 0.999 14 N HN 0.140 nan 8.380 nan 0.000 0.454 15 A N -0.778 121.992 122.820 -0.084 0.000 2.799 15 A HA -0.265 4.055 4.320 -0.000 0.000 0.274 15 A C 1.197 178.720 177.584 -0.101 0.000 1.393 15 A CA 1.336 53.333 52.037 -0.067 0.000 0.909 15 A CB -1.891 17.081 19.000 -0.047 0.000 1.012 15 A HN 0.320 nan 8.150 nan 0.000 0.653 16 K N -1.593 118.693 120.400 -0.190 0.000 2.437 16 K HA 0.470 4.790 4.320 -0.000 0.000 0.198 16 K C -0.068 176.498 176.600 -0.058 0.000 1.024 16 K CA 0.682 56.820 56.287 -0.249 0.000 1.148 16 K CB -0.141 31.878 32.500 -0.803 0.000 0.860 16 K HN 1.050 nan 8.250 nan 0.000 0.515 17 L N -0.902 120.319 121.223 -0.003 0.000 2.735 17 L HA 0.180 4.519 4.340 -0.000 0.000 0.258 17 L C -1.443 175.472 176.870 0.075 0.000 0.920 17 L CA -0.133 54.745 54.840 0.063 0.000 0.958 17 L CB 1.558 43.671 42.059 0.090 0.000 1.499 17 L HN 0.067 nan 8.230 nan 0.000 0.441 18 S N 4.208 119.982 115.700 0.124 0.000 2.627 18 S HA 0.876 5.346 4.470 -0.000 0.000 0.283 18 S C -0.891 173.818 174.600 0.183 0.000 1.127 18 S CA -0.774 57.489 58.200 0.105 0.000 0.863 18 S CB 1.981 65.227 63.200 0.077 0.000 1.121 18 S HN 0.905 nan 8.310 nan 0.000 0.479 19 I N 0.888 121.504 120.570 0.076 0.000 2.689 19 I HA 0.689 4.859 4.170 -0.000 0.000 0.299 19 I C -2.060 174.114 176.117 0.095 0.000 1.059 19 I CA -1.080 60.347 61.300 0.212 0.000 1.055 19 I CB 1.715 39.795 38.000 0.133 0.000 1.243 19 I HN 0.800 nan 8.210 nan 0.000 0.425 20 Y N 6.163 126.612 120.300 0.249 0.000 2.425 20 Y HA 0.672 5.221 4.550 -0.000 0.000 0.344 20 Y C -0.785 175.286 175.900 0.285 0.000 0.969 20 Y CA -0.718 57.521 58.100 0.232 0.000 1.052 20 Y CB 1.897 40.447 38.460 0.150 0.000 1.215 20 Y HN 0.297 nan 8.280 nan 0.000 0.451 21 L N 0.777 122.278 121.223 0.464 0.000 2.371 21 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 21 L C 1.055 178.205 176.870 0.467 0.000 1.006 21 L CA -0.786 54.342 54.840 0.479 0.000 0.818 21 L CB 2.463 44.872 42.059 0.583 0.000 1.354 21 L HN 0.898 nan 8.230 nan 0.000 0.415 22 G N 0.934 109.964 108.800 0.382 0.000 2.623 22 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 22 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 22 G C 0.264 175.367 174.900 0.338 0.000 1.138 22 G CA 0.396 45.670 45.100 0.290 0.000 0.794 22 G HN 0.621 nan 8.290 nan 0.000 0.535 23 K N -1.847 118.736 120.400 0.305 0.000 2.579 23 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 23 K C -0.081 176.425 176.600 -0.156 0.000 0.990 23 K CA -1.009 55.291 56.287 0.023 0.000 0.880 23 K CB 1.231 33.577 32.500 -0.257 0.000 1.488 23 K HN -0.137 nan 8.250 nan 0.000 0.425 24 R N -0.073 120.153 120.500 -0.456 0.000 2.189 24 R HA 0.111 4.451 4.340 -0.000 0.000 0.203 24 R C -0.481 175.726 176.300 -0.155 0.000 1.012 24 R CA 0.607 56.519 56.100 -0.313 0.000 1.015 24 R CB 0.202 30.044 30.300 -0.763 0.000 0.938 24 R HN 0.566 nan 8.270 nan 0.000 0.472 25 D N -0.222 119.929 120.400 -0.415 0.000 2.350 25 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 25 D C -0.857 175.066 176.300 -0.628 0.000 1.036 25 D CA -0.250 53.571 54.000 -0.298 0.000 0.848 25 D CB 1.699 42.392 40.800 -0.179 0.000 1.307 25 D HN -0.178 nan 8.370 nan 0.000 0.469 26 F N 0.228 120.150 119.950 -0.046 0.000 2.518 26 F HA 0.287 4.814 4.527 -0.000 0.000 0.323 26 F C 0.181 175.920 175.800 -0.102 0.000 1.129 26 F CA -1.087 56.889 58.000 -0.041 0.000 0.920 26 F CB 1.682 40.670 39.000 -0.021 0.000 1.160 26 F HN -0.069 nan 8.300 nan 0.000 0.440 27 V N 2.298 122.231 119.914 0.031 0.000 2.498 27 V HA 0.144 4.264 4.120 -0.000 0.000 0.279 27 V C -0.203 175.808 176.094 -0.139 0.000 1.048 27 V CA -0.482 61.756 62.300 -0.104 0.000 0.967 27 V CB 1.269 32.953 31.823 -0.231 0.000 0.988 27 V HN 0.649 nan 8.190 nan 0.000 0.473 28 D N 3.869 124.175 120.400 -0.157 0.000 2.396 28 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 28 D C 0.364 176.581 176.300 -0.138 0.000 1.121 28 D CA -0.210 53.720 54.000 -0.116 0.000 0.853 28 D CB 0.502 41.255 40.800 -0.079 0.000 1.043 28 D HN 0.610 nan 8.370 nan 0.000 0.500 29 H N 1.859 120.904 119.070 -0.042 0.000 2.849 29 H HA 0.158 4.714 4.556 -0.000 0.000 0.178 29 H C 0.900 176.253 175.328 0.041 0.000 1.509 29 H CA -0.138 55.980 56.048 0.116 0.000 1.586 29 H CB 0.483 30.268 29.762 0.040 0.000 1.446 29 H HN 0.204 nan 8.280 nan 0.000 0.793 30 V N -0.276 119.752 119.914 0.191 0.000 3.251 30 V HA -0.031 4.088 4.120 -0.000 0.000 0.239 30 V C 1.799 177.961 176.094 0.114 0.000 1.332 30 V CA 0.298 62.656 62.300 0.098 0.000 1.224 30 V CB 0.465 32.321 31.823 0.057 0.000 1.004 30 V HN 0.420 nan 8.190 nan 0.000 0.464 31 E N 0.942 121.244 120.200 0.170 0.000 2.285 31 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 31 E C 0.589 177.331 176.600 0.237 0.000 0.997 31 E CA 0.635 57.141 56.400 0.177 0.000 0.845 31 E CB 0.026 29.833 29.700 0.178 0.000 0.782 31 E HN 0.833 nan 8.360 nan 0.000 0.491 32 H N -2.800 116.345 119.070 0.126 0.000 2.981 32 H HA 0.486 5.042 4.556 -0.000 0.000 0.327 32 H C -1.139 174.298 175.328 0.183 0.000 1.342 32 H CA -0.872 55.248 56.048 0.119 0.000 1.123 32 H CB 0.768 30.578 29.762 0.079 0.000 1.851 32 H HN -0.256 nan 8.280 nan 0.000 0.531 33 V N 1.107 121.001 119.914 -0.034 0.000 2.769 33 V HA 0.229 4.349 4.120 -0.000 0.000 0.312 33 V C 0.120 176.285 176.094 0.117 0.000 1.061 33 V CA -0.987 61.290 62.300 -0.038 0.000 0.931 33 V CB 1.870 33.699 31.823 0.010 0.000 1.010 33 V HN 0.753 nan 8.190 nan 0.000 0.433 34 E N 4.717 125.014 120.200 0.162 0.000 2.392 34 E HA 0.186 4.536 4.350 -0.000 0.000 0.264 34 E C -2.319 174.441 176.600 0.267 0.000 1.024 34 E CA -1.259 55.309 56.400 0.281 0.000 0.903 34 E CB 0.426 30.323 29.700 0.328 0.000 0.963 34 E HN 0.464 nan 8.360 nan 0.000 0.432 35 P HA 0.018 nan 4.420 nan 0.000 0.274 35 P C -0.529 176.883 177.300 0.187 0.000 1.231 35 P CA -0.201 63.018 63.100 0.197 0.000 0.790 35 P CB 0.773 32.575 31.700 0.169 0.000 0.951 36 V N 3.703 123.658 119.914 0.067 0.000 2.240 36 V HA 0.151 4.271 4.120 -0.000 0.000 0.265 36 V C 0.360 176.562 176.094 0.180 0.000 1.073 36 V CA -0.361 61.894 62.300 -0.076 0.000 0.857 36 V CB 0.199 31.889 31.823 -0.222 0.000 1.114 36 V HN 0.633 nan 8.190 nan 0.000 0.469 37 D N 2.767 123.246 120.400 0.131 0.000 2.228 37 D HA 0.816 5.455 4.640 -0.000 0.000 0.247 37 D C 0.217 176.358 176.300 -0.265 0.000 0.995 37 D CA -0.399 53.527 54.000 -0.124 0.000 0.903 37 D CB 2.974 43.735 40.800 -0.064 0.000 1.205 37 D HN 0.533 nan 8.370 nan 0.000 0.459 38 G N -0.953 107.328 108.800 -0.865 0.000 2.428 38 G HA2 0.531 4.491 3.960 -0.000 0.000 0.305 38 G HA3 0.531 4.491 3.960 -0.000 0.000 0.305 38 G C -1.300 173.105 174.900 -0.825 0.000 1.260 38 G CA -0.169 44.544 45.100 -0.645 0.000 0.853 38 G HN 1.151 nan 8.290 nan 0.000 0.480 39 V N -2.429 117.378 119.914 -0.178 0.000 3.188 39 V HA 0.913 5.033 4.120 -0.000 0.000 0.305 39 V C -0.493 175.855 176.094 0.423 0.000 1.232 39 V CA -0.367 61.977 62.300 0.074 0.000 1.043 39 V CB 1.322 33.123 31.823 -0.037 0.000 1.068 39 V HN 2.051 nan 8.190 nan 0.000 0.439 40 V N 0.888 121.039 119.914 0.395 0.000 2.680 40 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 40 V C -0.685 175.574 176.094 0.276 0.000 1.052 40 V CA -0.796 61.727 62.300 0.372 0.000 0.908 40 V CB 1.490 33.491 31.823 0.297 0.000 1.001 40 V HN 1.280 nan 8.190 nan 0.000 0.431 41 L N 4.851 126.239 121.223 0.274 0.000 2.295 41 L HA 0.727 5.067 4.340 -0.000 0.000 0.285 41 L C -0.428 176.541 176.870 0.164 0.000 1.035 41 L CA -0.009 54.948 54.840 0.196 0.000 0.806 41 L CB 0.840 43.028 42.059 0.215 0.000 1.214 41 L HN 0.731 nan 8.230 nan 0.000 0.426 42 I N 3.015 123.663 120.570 0.130 0.000 2.910 42 I HA 0.373 4.543 4.170 -0.000 0.000 0.310 42 I C -0.759 175.312 176.117 -0.076 0.000 1.043 42 I CA -0.809 60.497 61.300 0.011 0.000 1.053 42 I CB 1.994 39.917 38.000 -0.129 0.000 1.242 42 I HN 0.499 nan 8.210 nan 0.000 0.452 43 D N 4.151 124.499 120.400 -0.086 0.000 2.462 43 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 43 D C -2.039 174.175 176.300 -0.145 0.000 1.117 43 D CA -1.852 52.087 54.000 -0.101 0.000 0.900 43 D CB 1.800 42.617 40.800 0.028 0.000 1.039 43 D HN 0.102 nan 8.370 nan 0.000 0.516 44 P HA -0.192 nan 4.420 nan 0.000 0.215 44 P C 1.214 178.443 177.300 -0.118 0.000 1.163 44 P CA 1.165 64.100 63.100 -0.275 0.000 0.894 44 P CB 0.441 31.929 31.700 -0.355 0.000 0.791 45 E N -1.810 118.347 120.200 -0.071 0.000 2.038 45 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 45 E C 2.081 178.692 176.600 0.018 0.000 1.000 45 E CA 1.094 57.488 56.400 -0.010 0.000 0.803 45 E CB -0.608 29.101 29.700 0.016 0.000 0.750 45 E HN 0.167 nan 8.360 nan 0.000 0.448 46 Y N 0.960 121.223 120.300 -0.061 0.000 2.114 46 Y HA -0.144 4.405 4.550 -0.000 0.000 0.284 46 Y C 1.247 177.125 175.900 -0.036 0.000 1.143 46 Y CA 1.086 59.162 58.100 -0.040 0.000 1.135 46 Y CB -0.327 38.111 38.460 -0.036 0.000 0.980 46 Y HN 0.122 nan 8.280 nan 0.000 0.499 47 L N 3.634 124.754 121.223 -0.173 0.000 2.544 47 L HA 0.067 4.407 4.340 -0.000 0.000 0.240 47 L C 0.140 176.911 176.870 -0.165 0.000 1.421 47 L CA 0.288 54.990 54.840 -0.229 0.000 1.206 47 L CB -1.301 40.686 42.059 -0.120 0.000 1.463 47 L HN 0.227 nan 8.230 nan 0.000 0.437 48 K N -0.127 120.152 120.400 -0.202 0.000 2.237 48 K HA 0.121 4.441 4.320 -0.000 0.000 0.283 48 K C 0.209 176.763 176.600 -0.075 0.000 1.080 48 K CA -0.098 56.123 56.287 -0.109 0.000 0.965 48 K CB 0.176 32.614 32.500 -0.103 0.000 1.098 48 K HN 0.271 nan 8.250 nan 0.000 0.434 49 D N 1.019 121.400 120.400 -0.032 0.000 3.070 49 D HA -0.154 4.486 4.640 -0.000 0.000 0.210 49 D C -0.730 175.562 176.300 -0.014 0.000 1.103 49 D CA 0.880 54.870 54.000 -0.016 0.000 0.980 49 D CB -0.325 40.462 40.800 -0.022 0.000 1.100 49 D HN 0.773 nan 8.370 nan 0.000 0.423 50 R N 0.111 120.601 120.500 -0.017 0.000 2.674 50 R HA 0.604 4.944 4.340 -0.000 0.000 0.266 50 R C 0.465 176.762 176.300 -0.005 0.000 1.016 50 R CA -0.583 55.515 56.100 -0.003 0.000 1.062 50 R CB 1.202 31.497 30.300 -0.008 0.000 1.142 50 R HN -0.071 nan 8.270 nan 0.000 0.517 51 K N 0.416 120.779 120.400 -0.062 0.000 2.118 51 K HA 0.436 4.756 4.320 -0.000 0.000 0.254 51 K C -0.872 175.518 176.600 -0.351 0.000 0.961 51 K CA -0.747 55.381 56.287 -0.266 0.000 0.876 51 K CB 1.928 34.119 32.500 -0.515 0.000 1.077 51 K HN 0.123 nan 8.250 nan 0.000 0.440 52 V N 3.294 122.957 119.914 -0.420 0.000 2.417 52 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 52 V C -0.963 174.759 176.094 -0.619 0.000 1.024 52 V CA -0.664 61.417 62.300 -0.365 0.000 0.861 52 V CB 0.384 32.129 31.823 -0.130 0.000 0.985 52 V HN 0.535 nan 8.190 nan 0.000 0.436 53 F N 3.311 122.964 119.950 -0.497 0.000 2.523 53 F HA 0.782 5.309 4.527 -0.000 0.000 0.329 53 F C -0.002 175.501 175.800 -0.495 0.000 1.061 53 F CA -0.995 56.689 58.000 -0.527 0.000 0.967 53 F CB 2.096 40.647 39.000 -0.749 0.000 1.218 53 F HN 0.137 nan 8.300 nan 0.000 0.480 54 V N 0.883 120.776 119.914 -0.035 0.000 2.569 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.301 54 V C -0.528 175.721 176.094 0.258 0.000 1.044 54 V CA -0.733 61.557 62.300 -0.018 0.000 0.874 54 V CB 1.941 33.587 31.823 -0.295 0.000 1.002 54 V HN 0.888 nan 8.190 nan 0.000 0.424 55 T N 2.671 117.321 114.554 0.160 0.000 2.908 55 T HA 0.853 5.203 4.350 -0.000 0.000 0.290 55 T C -1.139 173.399 174.700 -0.269 0.000 1.034 55 T CA -0.798 61.315 62.100 0.021 0.000 1.010 55 T CB 2.040 70.948 68.868 0.067 0.000 1.068 55 T HN 0.517 nan 8.240 nan 0.000 0.481 56 L N 1.667 122.565 121.223 -0.542 0.000 2.376 56 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 56 L C -0.899 175.820 176.870 -0.252 0.000 0.987 56 L CA -0.058 54.473 54.840 -0.514 0.000 0.828 56 L CB 1.923 43.415 42.059 -0.944 0.000 1.249 56 L HN 0.977 nan 8.230 nan 0.000 0.409 57 T N 3.899 118.371 114.554 -0.136 0.000 2.848 57 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 57 T C -1.073 173.518 174.700 -0.182 0.000 0.995 57 T CA -0.348 61.679 62.100 -0.122 0.000 0.970 57 T CB 1.218 70.009 68.868 -0.128 0.000 0.976 57 T HN 0.737 nan 8.240 nan 0.000 0.441 58 C N 4.116 123.276 119.300 -0.234 0.000 2.255 58 C HA 0.864 5.324 4.460 -0.000 0.000 0.326 58 C C 0.266 175.072 174.990 -0.306 0.000 1.258 58 C CA -0.219 58.429 59.018 -0.617 0.000 1.676 58 C CB -1.938 25.385 27.740 -0.694 0.000 2.314 58 C HN 1.008 nan 8.230 nan 0.000 0.509 59 A N 5.501 128.158 122.820 -0.271 0.000 2.414 59 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 59 A C -1.166 176.405 177.584 -0.021 0.000 1.054 59 A CA -0.470 51.497 52.037 -0.117 0.000 0.724 59 A CB 0.955 19.880 19.000 -0.126 0.000 1.267 59 A HN 1.031 nan 8.150 nan 0.000 0.418 60 F N 3.009 122.909 119.950 -0.083 0.000 2.420 60 F HA 0.706 5.233 4.527 -0.000 0.000 0.342 60 F C 0.448 176.247 175.800 -0.002 0.000 1.113 60 F CA -0.538 57.461 58.000 -0.002 0.000 1.059 60 F CB 1.123 40.167 39.000 0.074 0.000 1.128 60 F HN 0.705 nan 8.300 nan 0.000 0.475 61 R N 5.146 125.184 120.500 -0.770 0.000 2.750 61 R HA 0.573 4.913 4.340 -0.000 0.000 0.281 61 R C -2.387 173.512 176.300 -0.667 0.000 0.972 61 R CA -0.940 54.817 56.100 -0.571 0.000 0.912 61 R CB 2.012 32.126 30.300 -0.309 0.000 1.187 61 R HN 0.756 nan 8.270 nan 0.000 0.464 62 Y N 1.139 121.181 120.300 -0.430 0.000 2.421 62 Y HA 0.528 5.077 4.550 -0.000 0.000 0.339 62 Y C 0.054 175.908 175.900 -0.078 0.000 0.996 62 Y CA 0.777 58.760 58.100 -0.195 0.000 1.046 62 Y CB 2.186 40.690 38.460 0.073 0.000 1.226 62 Y HN 1.208 nan 8.280 nan 0.000 0.445 63 G N 3.803 112.308 108.800 -0.493 0.000 2.660 63 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.247 63 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.247 63 G C -1.109 173.690 174.900 -0.168 0.000 1.328 63 G CA -0.402 44.555 45.100 -0.239 0.000 0.884 63 G HN 1.172 nan 8.290 nan 0.000 0.531 64 R N -0.586 119.856 120.500 -0.097 0.000 2.168 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.364 64 R C 0.012 176.259 176.300 -0.087 0.000 1.103 64 R CA 0.517 56.569 56.100 -0.080 0.000 0.832 64 R CB -1.574 28.674 30.300 -0.087 0.000 2.561 64 R HN 0.784 nan 8.270 nan 0.000 0.484 65 D N 1.522 121.883 120.400 -0.065 0.000 2.319 65 D HA -0.094 4.546 4.640 -0.000 0.000 0.235 65 D C 1.386 177.651 176.300 -0.059 0.000 1.304 65 D CA 0.672 54.636 54.000 -0.059 0.000 0.894 65 D CB 0.346 41.123 40.800 -0.038 0.000 1.183 65 D HN 0.485 nan 8.370 nan 0.000 0.472 66 D N -0.482 119.886 120.400 -0.055 0.000 2.632 66 D HA -0.278 4.362 4.640 -0.000 0.000 0.588 66 D C 1.517 177.784 176.300 -0.055 0.000 0.941 66 D CA 2.613 56.581 54.000 -0.053 0.000 1.653 66 D CB -0.292 40.483 40.800 -0.041 0.000 0.356 66 D HN 0.404 nan 8.370 nan 0.000 0.482 67 L N -2.584 118.612 121.223 -0.046 0.000 2.588 67 L HA 0.342 4.681 4.340 -0.000 0.000 0.194 67 L C -0.165 176.680 176.870 -0.043 0.000 1.070 67 L CA 0.071 54.885 54.840 -0.043 0.000 0.852 67 L CB 0.560 42.599 42.059 -0.032 0.000 1.199 67 L HN 0.034 nan 8.230 nan 0.000 0.486 68 D N -0.674 119.705 120.400 -0.036 0.000 2.804 68 D HA 0.357 4.997 4.640 -0.000 0.000 0.209 68 D C -0.473 175.810 176.300 -0.028 0.000 1.314 68 D CA -0.157 53.823 54.000 -0.035 0.000 0.894 68 D CB 3.262 44.044 40.800 -0.030 0.000 1.615 68 D HN -0.134 nan 8.370 nan 0.000 0.571 69 L N 2.631 123.838 121.223 -0.027 0.000 3.468 69 L HA 0.553 4.893 4.340 -0.000 0.000 0.181 69 L C 0.734 177.596 176.870 -0.014 0.000 1.344 69 L CA 0.359 55.187 54.840 -0.019 0.000 1.236 69 L CB 0.280 42.328 42.059 -0.018 0.000 1.635 69 L HN 0.475 nan 8.230 nan 0.000 0.759 70 I N -2.248 118.316 120.570 -0.010 0.000 5.480 70 I HA 0.247 4.417 4.170 -0.000 0.000 0.342 70 I C 1.227 177.347 176.117 0.005 0.000 0.876 70 I CA 0.995 62.292 61.300 -0.005 0.000 1.721 70 I CB -0.816 37.183 38.000 -0.002 0.000 2.620 70 I HN 0.339 nan 8.210 nan 0.000 0.870 71 G N 2.563 111.369 108.800 0.012 0.000 1.928 71 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.281 71 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.281 71 G C 0.625 175.552 174.900 0.044 0.000 1.353 71 G CA 0.992 46.110 45.100 0.029 0.000 1.050 71 G HN 0.518 nan 8.290 nan 0.000 0.424 72 M N 0.208 119.853 119.600 0.074 0.000 2.423 72 M HA 0.538 5.018 4.480 -0.000 0.000 0.335 72 M C -0.395 175.964 176.300 0.098 0.000 1.177 72 M CA -0.370 54.997 55.300 0.112 0.000 1.038 72 M CB 1.897 34.616 32.600 0.198 0.000 1.641 72 M HN 0.736 nan 8.290 nan 0.000 0.455 73 S N 3.680 119.416 115.700 0.059 0.000 2.537 73 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 73 S C -1.554 173.009 174.600 -0.061 0.000 1.142 73 S CA -0.787 57.420 58.200 0.013 0.000 0.870 73 S CB 1.756 64.934 63.200 -0.035 0.000 1.112 73 S HN 0.770 nan 8.310 nan 0.000 0.466 74 F N 1.650 121.433 119.950 -0.278 0.000 2.581 74 F HA 0.799 5.326 4.527 -0.000 0.000 0.311 74 F C -0.683 175.005 175.800 -0.186 0.000 1.113 74 F CA -0.565 57.202 58.000 -0.388 0.000 0.935 74 F CB 1.931 40.401 39.000 -0.883 0.000 1.232 74 F HN 0.997 nan 8.300 nan 0.000 0.445 75 R N 5.031 124.940 120.500 -0.984 0.000 2.604 75 R HA 0.537 4.876 4.340 -0.000 0.000 0.281 75 R C -2.060 173.797 176.300 -0.739 0.000 1.020 75 R CA -0.844 54.869 56.100 -0.645 0.000 0.899 75 R CB 1.901 31.983 30.300 -0.364 0.000 1.205 75 R HN 0.806 nan 8.270 nan 0.000 0.450 76 K N 3.035 123.226 120.400 -0.349 0.000 2.581 76 K HA 0.230 4.550 4.320 -0.000 0.000 0.249 76 K C -1.609 174.957 176.600 -0.056 0.000 0.966 76 K CA -0.754 55.421 56.287 -0.187 0.000 0.811 76 K CB 1.476 33.958 32.500 -0.030 0.000 1.223 76 K HN 0.526 nan 8.250 nan 0.000 0.438 77 D N 4.707 125.060 120.400 -0.079 0.000 2.317 77 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 77 D C 0.948 177.238 176.300 -0.017 0.000 1.174 77 D CA -0.022 53.941 54.000 -0.063 0.000 0.866 77 D CB 1.142 41.890 40.800 -0.086 0.000 1.127 77 D HN 0.468 nan 8.370 nan 0.000 0.467 78 L N 1.902 123.129 121.223 0.008 0.000 2.513 78 L HA 0.205 4.545 4.340 -0.000 0.000 0.222 78 L C -0.053 176.898 176.870 0.135 0.000 1.096 78 L CA -0.012 54.860 54.840 0.053 0.000 0.857 78 L CB 0.067 42.151 42.059 0.042 0.000 1.026 78 L HN 0.378 nan 8.230 nan 0.000 0.469 79 Y N 0.150 120.403 120.300 -0.079 0.000 2.457 79 Y HA 0.417 4.967 4.550 -0.000 0.000 0.322 79 Y C -1.285 174.562 175.900 -0.088 0.000 1.218 79 Y CA -1.201 56.864 58.100 -0.060 0.000 1.116 79 Y CB 1.407 39.847 38.460 -0.033 0.000 1.335 79 Y HN -0.053 nan 8.280 nan 0.000 0.452 80 S N 5.910 121.273 115.700 -0.561 0.000 2.543 80 S HA 0.818 5.288 4.470 -0.000 0.000 0.271 80 S C -2.211 172.085 174.600 -0.507 0.000 1.148 80 S CA -0.873 57.072 58.200 -0.425 0.000 0.914 80 S CB 1.579 64.643 63.200 -0.227 0.000 1.096 80 S HN 0.722 nan 8.310 nan 0.000 0.471 81 L N 2.053 123.048 121.223 -0.379 0.000 2.365 81 L HA 0.922 5.261 4.340 -0.000 0.000 0.273 81 L C -0.175 176.658 176.870 -0.061 0.000 1.000 81 L CA -0.782 53.937 54.840 -0.202 0.000 0.819 81 L CB 2.054 44.044 42.059 -0.116 0.000 1.284 81 L HN 1.037 nan 8.230 nan 0.000 0.418 82 A N 1.827 124.701 122.820 0.089 0.000 2.414 82 A HA 0.937 5.257 4.320 -0.000 0.000 0.306 82 A C -0.808 176.919 177.584 0.238 0.000 1.054 82 A CA -0.438 51.698 52.037 0.165 0.000 0.724 82 A CB 1.962 20.997 19.000 0.057 0.000 1.267 82 A HN 0.570 nan 8.150 nan 0.000 0.418 83 T N 1.228 115.950 114.554 0.279 0.000 2.923 83 T HA 0.374 4.724 4.350 -0.000 0.000 0.311 83 T C -0.827 173.994 174.700 0.202 0.000 1.183 83 T CA -0.467 61.755 62.100 0.205 0.000 1.020 83 T CB 1.683 70.613 68.868 0.103 0.000 1.165 83 T HN 0.710 nan 8.240 nan 0.000 0.482 84 Q N 2.490 122.364 119.800 0.122 0.000 2.337 84 Q HA 0.374 4.714 4.340 -0.000 0.000 0.255 84 Q C 1.006 176.919 176.000 -0.146 0.000 0.997 84 Q CA -0.481 55.239 55.803 -0.139 0.000 0.925 84 Q CB 0.718 29.359 28.738 -0.162 0.000 1.212 84 Q HN 0.686 nan 8.270 nan 0.000 0.436 85 V N 3.023 122.840 119.914 -0.162 0.000 2.599 85 V HA 0.169 4.289 4.120 -0.000 0.000 0.245 85 V C 0.065 176.111 176.094 -0.080 0.000 1.046 85 V CA 0.518 62.796 62.300 -0.037 0.000 1.065 85 V CB -0.311 31.557 31.823 0.074 0.000 0.703 85 V HN 0.701 nan 8.190 nan 0.000 0.464 86 Y N 1.297 121.392 120.300 -0.342 0.000 2.421 86 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 86 Y C -3.146 172.502 175.900 -0.419 0.000 0.996 86 Y CA -2.909 54.910 58.100 -0.468 0.000 1.046 86 Y CB 2.475 40.562 38.460 -0.621 0.000 1.226 86 Y HN 0.001 nan 8.280 nan 0.000 0.445 87 P HA 0.268 nan 4.420 nan 0.000 0.275 87 P C -2.624 174.326 177.300 -0.584 0.000 1.228 87 P CA -1.017 61.267 63.100 -1.361 0.000 0.786 87 P CB 0.647 31.751 31.700 -0.993 0.000 0.927 88 P HA 0.179 nan 4.420 nan 0.000 0.277 88 P C 0.324 177.559 177.300 -0.108 0.000 1.276 88 P CA 0.088 63.115 63.100 -0.122 0.000 0.788 88 P CB 0.884 32.618 31.700 0.056 0.000 1.114 89 E N -1.722 118.448 120.200 -0.050 0.000 3.550 89 E HA 0.062 4.412 4.350 -0.000 0.000 0.239 89 E C -0.365 176.226 176.600 -0.015 0.000 1.244 89 E CA 0.160 56.535 56.400 -0.042 0.000 1.475 89 E CB -0.026 29.645 29.700 -0.048 0.000 2.582 89 E HN 0.190 nan 8.360 nan 0.000 0.716 90 T N 3.334 117.882 114.554 -0.010 0.000 2.754 90 T HA 0.045 4.395 4.350 -0.000 0.000 0.282 90 T C 0.159 174.861 174.700 0.004 0.000 0.923 90 T CA 0.494 62.593 62.100 -0.001 0.000 1.164 90 T CB 0.052 68.921 68.868 0.002 0.000 0.873 90 T HN 0.038 nan 8.240 nan 0.000 0.537 91 K N 4.711 125.114 120.400 0.005 0.000 2.228 91 K HA 0.127 4.447 4.320 -0.000 0.000 0.284 91 K C -0.013 176.588 176.600 0.002 0.000 1.088 91 K CA 0.156 56.447 56.287 0.007 0.000 0.941 91 K CB 0.284 32.788 32.500 0.006 0.000 1.158 91 K HN 0.627 nan 8.250 nan 0.000 0.438 92 E N 3.316 123.517 120.200 0.001 0.000 2.299 92 E HA 0.292 4.642 4.350 -0.000 0.000 0.265 92 E C -2.413 174.183 176.600 -0.008 0.000 0.911 92 E CA -2.477 53.922 56.400 -0.002 0.000 0.789 92 E CB 1.418 31.119 29.700 0.002 0.000 1.246 92 E HN 0.422 nan 8.360 nan 0.000 0.427 93 P HA -0.162 nan 4.420 nan 0.000 0.241 93 P C -1.012 176.277 177.300 -0.018 0.000 1.093 93 P CA 0.404 63.498 63.100 -0.011 0.000 0.843 93 P CB -0.105 31.592 31.700 -0.005 0.000 0.760 94 L N 4.146 125.354 121.223 -0.025 0.000 2.397 94 L HA 0.273 4.613 4.340 -0.000 0.000 0.271 94 L C 0.878 177.728 176.870 -0.033 0.000 1.148 94 L CA 0.275 55.093 54.840 -0.037 0.000 0.825 94 L CB 0.616 42.649 42.059 -0.044 0.000 1.117 94 L HN 0.404 nan 8.230 nan 0.000 0.456 95 T N 1.662 116.193 114.554 -0.038 0.000 2.904 95 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 95 T C -1.872 172.813 174.700 -0.026 0.000 1.018 95 T CA -1.442 60.644 62.100 -0.023 0.000 1.075 95 T CB 0.892 69.752 68.868 -0.013 0.000 0.986 95 T HN 0.512 nan 8.240 nan 0.000 0.523 96 P HA -0.159 nan 4.420 nan 0.000 0.216 96 P C 1.761 179.047 177.300 -0.023 0.000 1.157 96 P CA 1.178 64.267 63.100 -0.018 0.000 0.880 96 P CB -0.233 31.461 31.700 -0.010 0.000 0.791 97 L N -1.677 119.538 121.223 -0.014 0.000 2.131 97 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 97 L C 2.121 178.969 176.870 -0.036 0.000 1.092 97 L CA 1.781 56.613 54.840 -0.013 0.000 0.759 97 L CB -2.023 40.044 42.059 0.014 0.000 0.903 97 L HN -0.046 nan 8.230 nan 0.000 0.435 98 Q N -0.013 119.756 119.800 -0.052 0.000 2.119 98 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 98 Q C 2.203 178.153 176.000 -0.083 0.000 0.972 98 Q CA 1.543 57.295 55.803 -0.085 0.000 0.847 98 Q CB -0.216 28.460 28.738 -0.103 0.000 0.903 98 Q HN 0.643 nan 8.270 nan 0.000 0.433 99 E N 1.222 121.384 120.200 -0.065 0.000 2.049 99 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 99 E C 1.890 178.448 176.600 -0.070 0.000 1.007 99 E CA 1.283 57.646 56.400 -0.063 0.000 0.809 99 E CB -0.116 29.556 29.700 -0.047 0.000 0.749 99 E HN 0.339 nan 8.360 nan 0.000 0.450 100 K N 0.554 120.918 120.400 -0.061 0.000 2.026 100 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 100 K C 2.481 179.030 176.600 -0.086 0.000 1.048 100 K CA 0.876 57.125 56.287 -0.063 0.000 0.929 100 K CB -0.304 32.168 32.500 -0.047 0.000 0.713 100 K HN 0.071 nan 8.250 nan 0.000 0.439 101 L N 0.615 121.780 121.223 -0.096 0.000 2.043 101 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 101 L C 2.560 179.322 176.870 -0.180 0.000 1.075 101 L CA 1.436 56.188 54.840 -0.147 0.000 0.752 101 L CB -0.441 41.529 42.059 -0.149 0.000 0.891 101 L HN 0.273 nan 8.230 nan 0.000 0.432 102 M N -1.018 118.489 119.600 -0.154 0.000 2.254 102 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 102 M C 2.061 178.275 176.300 -0.143 0.000 1.066 102 M CA 1.221 56.421 55.300 -0.166 0.000 1.123 102 M CB -0.199 32.307 32.600 -0.156 0.000 1.388 102 M HN 0.070 nan 8.290 nan 0.000 0.425 103 K N 0.411 120.743 120.400 -0.114 0.000 2.288 103 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 103 K C 1.830 178.374 176.600 -0.094 0.000 1.048 103 K CA 1.059 57.289 56.287 -0.094 0.000 0.956 103 K CB -0.144 32.312 32.500 -0.073 0.000 0.746 103 K HN 0.197 nan 8.250 nan 0.000 0.461 104 K N 1.220 121.555 120.400 -0.107 0.000 2.108 104 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 104 K C 2.003 178.532 176.600 -0.118 0.000 1.036 104 K CA 0.514 56.741 56.287 -0.100 0.000 0.965 104 K CB -0.267 32.175 32.500 -0.098 0.000 0.804 104 K HN -0.083 nan 8.250 nan 0.000 0.454 105 L N 0.098 121.217 121.223 -0.173 0.000 2.191 105 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 105 L C 1.199 177.988 176.870 -0.135 0.000 1.103 105 L CA 0.781 55.512 54.840 -0.182 0.000 0.769 105 L CB -0.585 41.291 42.059 -0.305 0.000 0.908 105 L HN 0.629 nan 8.230 nan 0.000 0.438 106 G N -1.462 107.247 108.800 -0.150 0.000 2.378 106 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.198 106 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.198 106 G C 0.207 174.975 174.900 -0.219 0.000 1.223 106 G CA -0.124 44.879 45.100 -0.162 0.000 1.088 106 G HN 0.082 nan 8.290 nan 0.000 0.530 107 A N -1.421 121.223 122.820 -0.293 0.000 2.195 107 A HA 0.362 4.682 4.320 -0.000 0.000 0.210 107 A C 1.284 178.636 177.584 -0.386 0.000 1.165 107 A CA 1.492 53.319 52.037 -0.350 0.000 0.806 107 A CB -0.242 18.549 19.000 -0.348 0.000 0.847 107 A HN 0.697 nan 8.150 nan 0.000 0.482 108 H N 0.173 119.154 119.070 -0.149 0.000 2.568 108 H HA 0.513 5.068 4.556 -0.000 0.000 0.302 108 H C 0.162 175.421 175.328 -0.115 0.000 1.065 108 H CA 0.141 56.148 56.048 -0.068 0.000 1.140 108 H CB -0.374 29.394 29.762 0.010 0.000 1.474 108 H HN 0.414 nan 8.280 nan 0.000 0.545 109 A N 0.936 123.595 122.820 -0.268 0.000 2.287 109 A HA 0.552 4.872 4.320 -0.000 0.000 0.317 109 A C -1.268 176.047 177.584 -0.448 0.000 1.220 109 A CA -0.530 51.382 52.037 -0.209 0.000 0.835 109 A CB 0.561 19.434 19.000 -0.212 0.000 1.180 109 A HN 0.176 nan 8.150 nan 0.000 0.500 110 Y N 3.436 123.774 120.300 0.063 0.000 2.364 110 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 110 Y C -2.083 173.864 175.900 0.078 0.000 0.975 110 Y CA -2.415 55.734 58.100 0.082 0.000 1.089 110 Y CB 2.010 40.557 38.460 0.145 0.000 1.192 110 Y HN 0.524 nan 8.280 nan 0.000 0.454 111 P HA 0.274 nan 4.420 nan 0.000 0.274 111 P C -1.088 176.248 177.300 0.059 0.000 1.237 111 P CA -0.040 63.050 63.100 -0.017 0.000 0.793 111 P CB 1.129 32.785 31.700 -0.072 0.000 0.977 112 F N -0.799 119.118 119.950 -0.055 0.000 2.641 112 F HA 0.613 5.139 4.527 -0.000 0.000 0.308 112 F C -1.926 173.727 175.800 -0.246 0.000 1.105 112 F CA -1.367 56.520 58.000 -0.189 0.000 0.964 112 F CB 0.552 39.411 39.000 -0.236 0.000 1.294 112 F HN 0.518 nan 8.300 nan 0.000 0.442 113 C N 3.846 123.048 119.300 -0.164 0.000 2.608 113 C HA 0.791 5.251 4.460 -0.000 0.000 0.325 113 C C -1.657 173.234 174.990 -0.165 0.000 1.147 113 C CA -0.807 58.122 59.018 -0.148 0.000 1.359 113 C CB 0.267 27.958 27.740 -0.082 0.000 1.912 113 C HN 0.791 nan 8.230 nan 0.000 0.466 114 F N 4.374 124.446 119.950 0.203 0.000 2.426 114 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 114 F C 0.570 176.438 175.800 0.112 0.000 1.124 114 F CA -0.497 57.595 58.000 0.154 0.000 1.008 114 F CB 1.419 40.504 39.000 0.140 0.000 1.139 114 F HN 0.357 nan 8.300 nan 0.000 0.452 115 K N 5.679 126.269 120.400 0.317 0.000 2.423 115 K HA 0.395 4.714 4.320 -0.000 0.000 0.234 115 K C -0.388 176.359 176.600 0.245 0.000 1.051 115 K CA -0.360 56.065 56.287 0.230 0.000 1.021 115 K CB 1.114 33.722 32.500 0.181 0.000 1.474 115 K HN 0.644 nan 8.250 nan 0.000 0.474 116 M N 1.077 120.805 119.600 0.213 0.000 2.252 116 M HA 0.023 4.503 4.480 -0.000 0.000 0.321 116 M C 1.167 177.535 176.300 0.113 0.000 1.070 116 M CA 0.257 55.664 55.300 0.178 0.000 1.143 116 M CB 0.343 32.966 32.600 0.039 0.000 1.498 116 M HN 0.641 nan 8.290 nan 0.000 0.445 117 G N 0.753 109.585 108.800 0.054 0.000 2.563 117 G HA2 0.467 4.427 3.960 -0.000 0.000 0.283 117 G HA3 0.467 4.427 3.960 -0.000 0.000 0.283 117 G C -0.184 174.706 174.900 -0.016 0.000 1.309 117 G CA -0.587 44.545 45.100 0.053 0.000 1.022 117 G HN 0.752 nan 8.290 nan 0.000 0.501 118 T N -2.646 111.920 114.554 0.020 0.000 2.897 118 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 118 T C 0.719 175.418 174.700 -0.002 0.000 0.981 118 T CA -0.090 62.020 62.100 0.016 0.000 0.973 118 T CB 1.299 70.198 68.868 0.052 0.000 1.092 118 T HN 0.693 nan 8.240 nan 0.000 0.543 119 N N -0.990 117.714 118.700 0.008 0.000 2.936 119 N HA -0.138 4.602 4.740 -0.000 0.000 0.236 119 N C -0.395 175.119 175.510 0.007 0.000 0.930 119 N CA 0.446 53.504 53.050 0.012 0.000 0.966 119 N CB -1.283 37.216 38.487 0.020 0.000 1.090 119 N HN 0.622 nan 8.380 nan 0.000 0.592 120 L N 2.246 123.460 121.223 -0.015 0.000 2.436 120 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 120 L C -1.458 175.471 176.870 0.098 0.000 1.168 120 L CA -1.218 53.631 54.840 0.014 0.000 0.815 120 L CB 0.166 42.205 42.059 -0.034 0.000 1.109 120 L HN -0.102 nan 8.230 nan 0.000 0.462 121 P HA 0.091 nan 4.420 nan 0.000 0.274 121 P C -0.792 176.678 177.300 0.283 0.000 1.237 121 P CA -0.515 62.686 63.100 0.168 0.000 0.793 121 P CB 0.938 32.724 31.700 0.143 0.000 0.977 122 C N 0.352 119.767 119.300 0.192 0.000 2.347 122 C HA 0.290 4.750 4.460 -0.000 0.000 0.366 122 C C 1.044 176.184 174.990 0.250 0.000 1.241 122 C CA -0.112 58.999 59.018 0.154 0.000 2.360 122 C CB 0.475 28.245 27.740 0.051 0.000 2.290 122 C HN 0.553 nan 8.230 nan 0.000 0.587 123 S N 0.787 116.605 115.700 0.197 0.000 2.525 123 S HA 0.349 4.819 4.470 -0.000 0.000 0.285 123 S C -0.446 174.239 174.600 0.143 0.000 1.283 123 S CA -0.150 58.183 58.200 0.221 0.000 1.072 123 S CB 0.041 63.337 63.200 0.160 0.000 0.867 123 S HN 0.501 nan 8.310 nan 0.000 0.492 124 V N 3.924 123.923 119.914 0.141 0.000 2.655 124 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 124 V C -0.245 175.889 176.094 0.067 0.000 1.082 124 V CA -0.710 61.649 62.300 0.098 0.000 0.899 124 V CB 2.279 34.169 31.823 0.111 0.000 1.014 124 V HN 0.847 nan 8.190 nan 0.000 0.429 125 T N 5.969 120.540 114.554 0.028 0.000 2.861 125 T HA 0.765 5.115 4.350 -0.000 0.000 0.287 125 T C -0.931 173.738 174.700 -0.052 0.000 1.003 125 T CA -0.385 61.708 62.100 -0.012 0.000 0.977 125 T CB 1.760 70.619 68.868 -0.015 0.000 0.996 125 T HN 0.572 nan 8.240 nan 0.000 0.448 126 L N 2.763 123.932 121.223 -0.089 0.000 2.436 126 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 126 L C -1.154 175.627 176.870 -0.148 0.000 0.974 126 L CA -0.540 54.207 54.840 -0.155 0.000 0.826 126 L CB 2.187 44.092 42.059 -0.256 0.000 1.291 126 L HN 0.597 nan 8.230 nan 0.000 0.406 127 Q N 5.891 125.612 119.800 -0.131 0.000 2.333 127 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 127 Q C -2.502 173.468 176.000 -0.051 0.000 1.007 127 Q CA -2.013 53.737 55.803 -0.088 0.000 0.810 127 Q CB 2.240 30.936 28.738 -0.070 0.000 1.264 127 Q HN 0.356 nan 8.270 nan 0.000 0.452 128 P HA 0.045 nan 4.420 nan 0.000 0.266 128 P C -0.604 176.741 177.300 0.075 0.000 1.193 128 P CA 0.185 63.347 63.100 0.104 0.000 0.770 128 P CB 0.706 32.457 31.700 0.085 0.000 0.836 129 G N 2.037 110.905 108.800 0.114 0.000 2.685 129 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 129 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 129 G C -2.143 172.789 174.900 0.054 0.000 1.277 129 G CA -1.600 43.541 45.100 0.069 0.000 0.986 129 G HN 0.160 nan 8.290 nan 0.000 0.487 130 P HA -0.057 nan 4.420 nan 0.000 0.218 130 P C 0.599 177.910 177.300 0.017 0.000 1.146 130 P CA 1.189 64.301 63.100 0.021 0.000 0.820 130 P CB 0.377 32.086 31.700 0.015 0.000 0.778 131 D N -0.935 119.480 120.400 0.024 0.000 2.501 131 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 131 D C -0.356 175.941 176.300 -0.005 0.000 1.198 131 D CA 0.149 54.155 54.000 0.009 0.000 0.830 131 D CB 0.377 41.183 40.800 0.010 0.000 1.014 131 D HN 0.203 nan 8.370 nan 0.000 0.496 132 D N -0.600 119.804 120.400 0.007 0.000 2.433 132 D HA 0.182 4.822 4.640 -0.000 0.000 0.236 132 D C 0.868 177.142 176.300 -0.044 0.000 1.026 132 D CA -0.430 53.542 54.000 -0.046 0.000 0.884 132 D CB 2.548 43.397 40.800 0.083 0.000 1.384 132 D HN -0.251 nan 8.370 nan 0.000 0.477 133 T N -0.171 114.320 114.554 -0.106 0.000 3.039 133 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 133 T C 1.108 175.814 174.700 0.011 0.000 1.052 133 T CA 0.280 62.351 62.100 -0.049 0.000 1.125 133 T CB 0.227 69.053 68.868 -0.070 0.000 0.908 133 T HN 0.483 nan 8.240 nan 0.000 0.473 134 G N 1.485 110.298 108.800 0.022 0.000 2.525 134 G HA2 0.410 4.370 3.960 -0.000 0.000 0.276 134 G HA3 0.410 4.370 3.960 -0.000 0.000 0.276 134 G C -0.218 174.774 174.900 0.154 0.000 1.388 134 G CA -0.334 44.873 45.100 0.178 0.000 1.050 134 G HN 0.134 nan 8.290 nan 0.000 0.520 135 K N -0.804 119.643 120.400 0.078 0.000 2.352 135 K HA 0.449 4.769 4.320 -0.000 0.000 0.240 135 K C -0.089 176.325 176.600 -0.311 0.000 1.017 135 K CA -0.696 55.483 56.287 -0.180 0.000 0.851 135 K CB 1.675 33.958 32.500 -0.362 0.000 1.261 135 K HN 0.382 nan 8.250 nan 0.000 0.451 136 S N 0.534 116.068 115.700 -0.276 0.000 2.563 136 S HA 0.131 4.601 4.470 -0.000 0.000 0.284 136 S C 0.284 174.662 174.600 -0.371 0.000 1.331 136 S CA -0.308 57.745 58.200 -0.244 0.000 1.047 136 S CB -0.279 62.812 63.200 -0.182 0.000 0.859 136 S HN 0.714 nan 8.310 nan 0.000 0.514 137 C N 0.186 119.344 119.300 -0.236 0.000 3.306 137 C HA 1.021 5.481 4.460 -0.000 0.000 0.335 137 C C -0.153 174.757 174.990 -0.134 0.000 1.382 137 C CA -0.240 58.648 59.018 -0.217 0.000 1.254 137 C CB 0.865 28.600 27.740 -0.008 0.000 1.555 137 C HN 1.129 nan 8.230 nan 0.000 0.463 138 G N -0.438 108.261 108.800 -0.168 0.000 2.368 138 G HA2 0.584 4.543 3.960 -0.000 0.000 0.293 138 G HA3 0.584 4.543 3.960 -0.000 0.000 0.293 138 G C -2.240 172.664 174.900 0.006 0.000 1.467 138 G CA -0.214 44.864 45.100 -0.036 0.000 0.804 138 G HN 1.516 nan 8.290 nan 0.000 0.535 139 V N 1.505 121.482 119.914 0.105 0.000 2.378 139 V HA 0.545 4.665 4.120 -0.000 0.000 0.288 139 V C -0.842 175.295 176.094 0.072 0.000 1.016 139 V CA -0.621 61.748 62.300 0.115 0.000 0.840 139 V CB 1.511 33.443 31.823 0.180 0.000 0.994 139 V HN 0.705 nan 8.190 nan 0.000 0.431 140 D N 2.777 123.155 120.400 -0.036 0.000 2.350 140 D HA 0.573 5.212 4.640 -0.000 0.000 0.238 140 D C -1.292 174.905 176.300 -0.172 0.000 0.989 140 D CA -0.255 53.747 54.000 0.002 0.000 0.921 140 D CB 2.284 43.070 40.800 -0.023 0.000 1.297 140 D HN 0.308 nan 8.370 nan 0.000 0.490 141 F N 1.217 121.188 119.950 0.035 0.000 2.513 141 F HA 0.219 4.746 4.527 -0.000 0.000 0.358 141 F C 0.410 176.214 175.800 0.007 0.000 1.118 141 F CA -0.708 57.305 58.000 0.021 0.000 1.037 141 F CB 1.484 40.502 39.000 0.031 0.000 1.276 141 F HN 0.106 nan 8.300 nan 0.000 0.446 142 E N 2.771 123.009 120.200 0.063 0.000 2.179 142 E HA 0.668 5.017 4.350 -0.000 0.000 0.275 142 E C -1.525 175.060 176.600 -0.026 0.000 0.945 142 E CA -0.672 55.740 56.400 0.021 0.000 0.792 142 E CB 1.699 31.386 29.700 -0.020 0.000 1.125 142 E HN 0.344 nan 8.360 nan 0.000 0.397 143 V N 5.076 124.970 119.914 -0.033 0.000 2.357 143 V HA 0.363 4.483 4.120 -0.000 0.000 0.284 143 V C -0.326 175.742 176.094 -0.044 0.000 1.018 143 V CA -0.693 61.569 62.300 -0.064 0.000 0.841 143 V CB 1.244 33.041 31.823 -0.044 0.000 0.991 143 V HN 0.635 nan 8.190 nan 0.000 0.437 144 K N 3.121 123.520 120.400 -0.002 0.000 2.259 144 K HA 0.895 5.215 4.320 -0.000 0.000 0.249 144 K C -0.610 176.069 176.600 0.131 0.000 0.942 144 K CA -0.604 55.732 56.287 0.082 0.000 0.816 144 K CB 2.641 35.228 32.500 0.145 0.000 1.155 144 K HN 0.749 nan 8.250 nan 0.000 0.428 145 A N 2.892 125.802 122.820 0.151 0.000 2.374 145 A HA 0.828 5.148 4.320 -0.000 0.000 0.305 145 A C -1.164 176.561 177.584 0.235 0.000 1.053 145 A CA -0.680 51.404 52.037 0.078 0.000 0.726 145 A CB 0.334 19.343 19.000 0.015 0.000 1.229 145 A HN 0.699 nan 8.150 nan 0.000 0.431 146 F N -0.757 119.257 119.950 0.107 0.000 2.741 146 F HA 0.705 5.232 4.527 -0.000 0.000 0.313 146 F C -1.008 174.900 175.800 0.180 0.000 1.153 146 F CA -1.408 56.670 58.000 0.129 0.000 0.931 146 F CB 0.581 39.642 39.000 0.101 0.000 1.335 146 F HN 0.473 nan 8.300 nan 0.000 0.460 147 C N 2.339 121.867 119.300 0.381 0.000 2.329 147 C HA 1.015 5.475 4.460 -0.000 0.000 0.329 147 C C 0.233 175.472 174.990 0.415 0.000 1.275 147 C CA 0.106 59.286 59.018 0.269 0.000 1.726 147 C CB -0.117 27.756 27.740 0.223 0.000 2.291 147 C HN 1.161 nan 8.230 nan 0.000 0.514 148 A N 2.148 125.196 122.820 0.380 0.000 2.515 148 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 148 A C 0.332 178.138 177.584 0.370 0.000 1.065 148 A CA -0.266 52.021 52.037 0.416 0.000 0.641 148 A CB 0.521 19.858 19.000 0.562 0.000 1.306 148 A HN 0.590 nan 8.150 nan 0.000 0.441 149 E N 0.165 120.530 120.200 0.275 0.000 2.051 149 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 149 E C 0.165 176.942 176.600 0.296 0.000 0.979 149 E CA 1.938 58.464 56.400 0.210 0.000 0.803 149 E CB -0.125 29.651 29.700 0.126 0.000 0.761 149 E HN 0.718 nan 8.360 nan 0.000 0.451 150 N N -2.062 116.779 118.700 0.236 0.000 2.934 150 N HA 0.151 4.891 4.740 -0.000 0.000 0.253 150 N C 0.135 175.508 175.510 -0.228 0.000 1.466 150 N CA -0.574 52.529 53.050 0.087 0.000 0.858 150 N CB 0.390 38.909 38.487 0.053 0.000 1.459 150 N HN -0.196 nan 8.380 nan 0.000 0.532 151 L N -0.194 120.733 121.223 -0.494 0.000 2.456 151 L HA 0.009 4.348 4.340 -0.000 0.000 0.224 151 L C 1.363 178.114 176.870 -0.199 0.000 1.148 151 L CA 1.128 55.717 54.840 -0.419 0.000 0.825 151 L CB -0.489 41.335 42.059 -0.392 0.000 0.937 151 L HN 0.651 nan 8.230 nan 0.000 0.450 152 E N -0.176 119.942 120.200 -0.137 0.000 2.158 152 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 152 E C 0.418 176.962 176.600 -0.093 0.000 0.982 152 E CA 0.081 56.423 56.400 -0.096 0.000 0.823 152 E CB 0.091 29.756 29.700 -0.058 0.000 0.766 152 E HN 0.490 nan 8.360 nan 0.000 0.468 153 E N 2.131 122.287 120.200 -0.074 0.000 2.442 153 E HA -0.037 4.312 4.350 -0.000 0.000 0.262 153 E C -0.013 176.483 176.600 -0.175 0.000 1.004 153 E CA 0.129 56.488 56.400 -0.068 0.000 0.928 153 E CB 0.560 30.265 29.700 0.009 0.000 0.937 153 E HN 0.002 nan 8.360 nan 0.000 0.446 154 K N 3.439 123.730 120.400 -0.181 0.000 2.401 154 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 154 K C -0.476 175.785 176.600 -0.565 0.000 1.018 154 K CA -0.164 55.955 56.287 -0.279 0.000 0.981 154 K CB 0.409 32.804 32.500 -0.174 0.000 0.933 154 K HN 0.397 nan 8.250 nan 0.000 0.477 155 I N 4.914 125.130 120.570 -0.589 0.000 2.365 155 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 155 I C -0.413 175.336 176.117 -0.614 0.000 1.004 155 I CA -0.892 59.963 61.300 -0.742 0.000 1.311 155 I CB 0.871 38.412 38.000 -0.765 0.000 1.401 155 I HN 0.653 nan 8.210 nan 0.000 0.491 156 H N 4.485 123.497 119.070 -0.097 0.000 2.467 156 H HA 0.330 4.886 4.556 -0.000 0.000 0.326 156 H C 0.284 175.597 175.328 -0.025 0.000 1.094 156 H CA -0.963 55.058 56.048 -0.045 0.000 1.253 156 H CB 1.023 30.781 29.762 -0.006 0.000 1.439 156 H HN 0.388 nan 8.280 nan 0.000 0.479 157 K N 1.544 121.984 120.400 0.067 0.000 2.211 157 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 157 K C 1.974 178.615 176.600 0.070 0.000 1.047 157 K CA 0.866 57.179 56.287 0.043 0.000 0.935 157 K CB 0.095 32.605 32.500 0.018 0.000 0.728 157 K HN 0.519 nan 8.250 nan 0.000 0.452 158 R N 1.590 122.145 120.500 0.091 0.000 2.105 158 R HA -0.131 4.208 4.340 -0.000 0.000 0.239 158 R C 0.291 176.643 176.300 0.085 0.000 1.135 158 R CA 1.868 58.011 56.100 0.071 0.000 0.967 158 R CB -0.045 30.292 30.300 0.061 0.000 0.861 158 R HN 0.308 nan 8.270 nan 0.000 0.442 159 N N -0.482 118.309 118.700 0.151 0.000 2.598 159 N HA 0.058 4.798 4.740 -0.000 0.000 0.309 159 N C -1.547 174.093 175.510 0.216 0.000 1.645 159 N CA -0.462 52.699 53.050 0.185 0.000 0.936 159 N CB 1.215 39.881 38.487 0.298 0.000 1.323 159 N HN 0.032 nan 8.380 nan 0.000 0.497 160 S N -1.550 114.246 115.700 0.161 0.000 2.550 160 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 160 S C -0.918 173.745 174.600 0.105 0.000 1.145 160 S CA -0.798 57.511 58.200 0.183 0.000 0.852 160 S CB 1.492 64.797 63.200 0.175 0.000 1.119 160 S HN 0.037 nan 8.310 nan 0.000 0.465 161 V N 0.830 120.804 119.914 0.099 0.000 2.680 161 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 161 V C -0.592 175.518 176.094 0.027 0.000 1.052 161 V CA -0.712 61.614 62.300 0.044 0.000 0.908 161 V CB 1.433 33.270 31.823 0.023 0.000 1.001 161 V HN 0.974 nan 8.190 nan 0.000 0.431 162 Q N 2.769 122.566 119.800 -0.005 0.000 2.353 162 Q HA 0.793 5.132 4.340 -0.000 0.000 0.268 162 Q C -1.553 174.406 176.000 -0.067 0.000 1.045 162 Q CA -0.497 55.291 55.803 -0.024 0.000 0.811 162 Q CB 2.695 31.424 28.738 -0.016 0.000 1.305 162 Q HN 0.672 nan 8.270 nan 0.000 0.447 163 L N 1.892 123.050 121.223 -0.108 0.000 2.408 163 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 163 L C -1.023 175.807 176.870 -0.067 0.000 0.986 163 L CA -1.117 53.592 54.840 -0.218 0.000 0.820 163 L CB 2.243 43.995 42.059 -0.511 0.000 1.303 163 L HN 0.312 nan 8.230 nan 0.000 0.411 164 V N 4.246 124.201 119.914 0.067 0.000 2.334 164 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 164 V C 0.210 176.493 176.094 0.315 0.000 1.016 164 V CA -0.426 61.979 62.300 0.174 0.000 0.832 164 V CB 1.367 33.296 31.823 0.176 0.000 0.999 164 V HN 0.548 nan 8.190 nan 0.000 0.439 165 I N 2.662 123.415 120.570 0.305 0.000 2.918 165 I HA 0.714 4.884 4.170 -0.000 0.000 0.316 165 I C 0.003 176.289 176.117 0.283 0.000 1.001 165 I CA -0.987 60.553 61.300 0.399 0.000 1.142 165 I CB 1.336 39.613 38.000 0.461 0.000 1.356 165 I HN 0.379 nan 8.210 nan 0.000 0.524 166 R N 1.918 122.551 120.500 0.222 0.000 2.589 166 R HA 0.458 4.798 4.340 -0.000 0.000 0.293 166 R C -0.924 175.379 176.300 0.006 0.000 0.963 166 R CA -0.963 55.194 56.100 0.096 0.000 0.905 166 R CB 2.069 32.389 30.300 0.034 0.000 1.144 166 R HN 0.569 nan 8.270 nan 0.000 0.459 167 K N 3.024 123.312 120.400 -0.187 0.000 2.449 167 K HA 0.244 4.563 4.320 -0.000 0.000 0.257 167 K C -0.533 175.945 176.600 -0.203 0.000 0.989 167 K CA -0.563 55.542 56.287 -0.303 0.000 0.916 167 K CB 1.080 33.099 32.500 -0.803 0.000 1.136 167 K HN 0.455 nan 8.250 nan 0.000 0.439 168 V N 0.830 120.632 119.914 -0.188 0.000 2.837 168 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 168 V C -0.563 175.444 176.094 -0.145 0.000 1.059 168 V CA -0.889 61.255 62.300 -0.259 0.000 1.004 168 V CB 1.553 33.000 31.823 -0.626 0.000 1.045 168 V HN 0.748 nan 8.190 nan 0.000 0.465 169 Q N 1.983 121.745 119.800 -0.064 0.000 2.290 169 Q HA 0.578 4.918 4.340 -0.000 0.000 0.259 169 Q C -1.296 174.802 176.000 0.164 0.000 0.941 169 Q CA -0.360 55.465 55.803 0.036 0.000 0.912 169 Q CB 1.449 30.220 28.738 0.054 0.000 1.244 169 Q HN 0.831 nan 8.270 nan 0.000 0.441 170 F N 2.616 122.549 119.950 -0.029 0.000 2.522 170 F HA 0.804 5.330 4.527 -0.000 0.000 0.324 170 F C -1.017 174.830 175.800 0.077 0.000 1.077 170 F CA -1.285 56.732 58.000 0.027 0.000 0.944 170 F CB 1.437 40.358 39.000 -0.132 0.000 1.175 170 F HN 0.614 nan 8.300 nan 0.000 0.468 171 A N 6.224 128.416 122.820 -1.048 0.000 2.302 171 A HA 0.565 4.885 4.320 -0.000 0.000 0.295 171 A C -2.580 174.314 177.584 -1.150 0.000 1.235 171 A CA -1.706 49.857 52.037 -0.791 0.000 0.876 171 A CB -0.731 18.052 19.000 -0.360 0.000 1.133 171 A HN 0.601 nan 8.150 nan 0.000 0.533 172 P HA -0.139 nan 4.420 nan 0.000 0.263 172 P C 0.859 178.139 177.300 -0.032 0.000 1.145 172 P CA 1.257 64.274 63.100 -0.139 0.000 0.755 172 P CB 0.512 32.191 31.700 -0.036 0.000 0.746 173 A N 4.039 126.988 122.820 0.216 0.000 2.168 173 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 173 A C 1.047 178.703 177.584 0.119 0.000 1.152 173 A CA 0.873 53.048 52.037 0.231 0.000 0.716 173 A CB -0.551 18.615 19.000 0.278 0.000 0.794 173 A HN 0.529 nan 8.150 nan 0.000 0.465 174 N N 0.619 119.375 118.700 0.093 0.000 2.758 174 N HA 0.283 5.023 4.740 -0.000 0.000 0.293 174 N C -0.977 174.552 175.510 0.033 0.000 1.273 174 N CA 0.312 53.399 53.050 0.061 0.000 1.022 174 N CB 0.381 38.907 38.487 0.065 0.000 1.334 174 N HN 0.379 nan 8.380 nan 0.000 0.519 175 L N -0.431 120.805 121.223 0.023 0.000 2.386 175 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 175 L C 0.521 177.394 176.870 0.005 0.000 0.993 175 L CA -0.720 54.121 54.840 0.001 0.000 0.819 175 L CB 2.246 44.287 42.059 -0.029 0.000 1.294 175 L HN 0.152 nan 8.230 nan 0.000 0.414 176 G N 0.418 109.219 108.800 0.002 0.000 2.500 176 G HA2 0.404 4.364 3.960 -0.000 0.000 0.299 176 G HA3 0.404 4.364 3.960 -0.000 0.000 0.299 176 G C -0.273 174.627 174.900 0.001 0.000 1.242 176 G CA -0.113 44.988 45.100 0.002 0.000 0.859 176 G HN 0.341 nan 8.290 nan 0.000 0.481 177 V N -1.077 118.838 119.914 0.003 0.000 5.487 177 V HA -0.142 3.977 4.120 -0.000 0.000 0.302 177 V C 1.011 177.106 176.094 0.001 0.000 0.511 177 V CA 0.603 62.905 62.300 0.003 0.000 0.684 177 V CB -2.332 29.494 31.823 0.005 0.000 0.458 177 V HN 2.220 nan 8.190 nan 0.000 1.195 178 A N 0.237 123.056 122.820 -0.001 0.000 2.491 178 A HA 0.577 4.896 4.320 -0.000 0.000 0.261 178 A C 0.085 177.671 177.584 0.003 0.000 1.101 178 A CA -0.124 51.912 52.037 -0.002 0.000 0.772 178 A CB 0.177 19.173 19.000 -0.008 0.000 1.043 178 A HN 0.505 nan 8.150 nan 0.000 0.501 179 P HA 0.015 nan 4.420 nan 0.000 0.208 179 P C -0.372 176.934 177.300 0.011 0.000 1.195 179 P CA 0.938 64.043 63.100 0.008 0.000 0.927 179 P CB 0.086 31.791 31.700 0.009 0.000 0.778 180 K N -2.585 117.824 120.400 0.015 0.000 2.399 180 K HA 0.068 4.388 4.320 -0.000 0.000 0.362 180 K C -1.446 175.170 176.600 0.026 0.000 1.480 180 K CA -0.031 56.269 56.287 0.021 0.000 1.220 180 K CB -0.218 32.293 32.500 0.018 0.000 1.430 180 K HN -0.155 nan 8.250 nan 0.000 0.456 181 T N 3.308 117.883 114.554 0.036 0.000 3.185 181 T HA 0.152 4.502 4.350 -0.000 0.000 0.287 181 T C -0.245 174.477 174.700 0.038 0.000 1.051 181 T CA -0.121 62.002 62.100 0.039 0.000 1.051 181 T CB -0.360 68.541 68.868 0.055 0.000 1.034 181 T HN 0.502 nan 8.240 nan 0.000 0.685 182 E N 2.411 122.628 120.200 0.030 0.000 2.408 182 E HA 0.806 5.156 4.350 -0.000 0.000 0.275 182 E C -1.217 175.398 176.600 0.026 0.000 0.935 182 E CA -1.196 55.222 56.400 0.030 0.000 0.775 182 E CB 2.324 32.041 29.700 0.028 0.000 1.277 182 E HN 0.359 nan 8.360 nan 0.000 0.455 183 I N 0.558 121.145 120.570 0.029 0.000 2.842 183 I HA 0.454 4.624 4.170 -0.000 0.000 0.297 183 I C -1.895 174.247 176.117 0.041 0.000 1.380 183 I CA -0.247 61.070 61.300 0.030 0.000 1.018 183 I CB 2.611 40.628 38.000 0.029 0.000 1.311 183 I HN 0.734 nan 8.210 nan 0.000 0.439 184 T N 5.946 120.523 114.554 0.038 0.000 3.032 184 T HA 0.646 4.996 4.350 -0.000 0.000 0.312 184 T C -1.333 173.388 174.700 0.034 0.000 1.078 184 T CA -0.521 61.612 62.100 0.055 0.000 1.028 184 T CB 1.081 69.975 68.868 0.044 0.000 1.091 184 T HN 0.612 nan 8.240 nan 0.000 0.457 185 R N 2.817 123.343 120.500 0.043 0.000 2.836 185 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 185 R C -0.971 175.205 176.300 -0.208 0.000 1.010 185 R CA -0.821 55.201 56.100 -0.129 0.000 0.930 185 R CB 2.157 32.325 30.300 -0.220 0.000 1.218 185 R HN 0.720 nan 8.270 nan 0.000 0.473 186 Q N 0.950 120.450 119.800 -0.500 0.000 2.365 186 Q HA 0.549 4.889 4.340 -0.000 0.000 0.269 186 Q C -1.211 174.298 176.000 -0.819 0.000 1.061 186 Q CA -0.550 54.962 55.803 -0.486 0.000 0.816 186 Q CB 2.285 30.819 28.738 -0.340 0.000 1.325 186 Q HN 0.315 nan 8.270 nan 0.000 0.446 187 F N 1.426 121.294 119.950 -0.137 0.000 2.539 187 F HA 0.423 4.950 4.527 -0.000 0.000 0.318 187 F C -0.269 175.472 175.800 -0.098 0.000 1.135 187 F CA -1.041 56.904 58.000 -0.091 0.000 0.915 187 F CB 1.454 40.414 39.000 -0.067 0.000 1.176 187 F HN 0.266 nan 8.300 nan 0.000 0.440 188 M N 5.041 124.668 119.600 0.046 0.000 2.162 188 M HA 0.380 4.860 4.480 -0.000 0.000 0.356 188 M C -0.774 175.549 176.300 0.038 0.000 1.303 188 M CA -0.134 55.173 55.300 0.013 0.000 1.116 188 M CB 0.740 33.333 32.600 -0.011 0.000 1.632 188 M HN 0.510 nan 8.290 nan 0.000 0.469 189 L N 2.769 124.005 121.223 0.022 0.000 2.388 189 L HA 0.322 4.662 4.340 -0.000 0.000 0.267 189 L C 0.302 177.179 176.870 0.011 0.000 0.995 189 L CA -0.464 54.388 54.840 0.020 0.000 0.864 189 L CB 1.410 43.481 42.059 0.020 0.000 1.216 189 L HN 0.888 nan 8.230 nan 0.000 0.430 190 S N 1.718 117.424 115.700 0.009 0.000 3.682 190 S HA -0.192 4.278 4.470 -0.000 0.000 0.354 190 S C 0.348 174.950 174.600 0.004 0.000 1.034 190 S CA 1.081 59.285 58.200 0.006 0.000 1.084 190 S CB -1.008 62.196 63.200 0.006 0.000 0.903 190 S HN 1.070 nan 8.310 nan 0.000 0.470 191 D N -1.602 118.798 120.400 0.001 0.000 3.077 191 D HA -0.182 4.458 4.640 -0.000 0.000 0.212 191 D C 0.166 176.463 176.300 -0.005 0.000 1.125 191 D CA 1.765 55.763 54.000 -0.003 0.000 0.970 191 D CB -0.564 40.235 40.800 -0.001 0.000 1.110 191 D HN 0.745 nan 8.370 nan 0.000 0.419 192 R N -0.152 120.344 120.500 -0.006 0.000 2.599 192 R HA 0.554 4.894 4.340 -0.000 0.000 0.295 192 R C -2.756 173.527 176.300 -0.029 0.000 0.963 192 R CA -1.952 54.143 56.100 -0.008 0.000 0.883 192 R CB 1.709 32.012 30.300 0.004 0.000 1.171 192 R HN -0.121 nan 8.270 nan 0.000 0.450 193 P HA 0.022 nan 4.420 nan 0.000 0.271 193 P C -1.193 176.015 177.300 -0.154 0.000 1.216 193 P CA -0.352 62.639 63.100 -0.181 0.000 0.776 193 P CB 0.600 32.125 31.700 -0.292 0.000 0.881 194 L N 4.398 125.523 121.223 -0.164 0.000 2.427 194 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 194 L C -0.928 175.929 176.870 -0.021 0.000 0.989 194 L CA -0.349 54.480 54.840 -0.018 0.000 0.865 194 L CB -0.021 42.081 42.059 0.073 0.000 1.209 194 L HN 0.396 nan 8.230 nan 0.000 0.430 195 H N 4.996 124.131 119.070 0.108 0.000 2.548 195 H HA 0.530 5.086 4.556 -0.000 0.000 0.331 195 H C -0.924 174.480 175.328 0.127 0.000 1.093 195 H CA -0.466 55.642 56.048 0.099 0.000 1.367 195 H CB 2.349 32.141 29.762 0.049 0.000 1.455 195 H HN 0.526 nan 8.280 nan 0.000 0.519 196 L N 2.714 124.100 121.223 0.272 0.000 2.439 196 L HA 0.321 4.661 4.340 -0.000 0.000 0.270 196 L C -0.616 176.352 176.870 0.164 0.000 0.972 196 L CA -0.309 54.650 54.840 0.199 0.000 0.836 196 L CB 1.928 44.102 42.059 0.192 0.000 1.255 196 L HN 0.665 nan 8.230 nan 0.000 0.404 197 E N 3.891 124.161 120.200 0.116 0.000 2.238 197 E HA 0.864 5.214 4.350 -0.000 0.000 0.267 197 E C -1.707 174.935 176.600 0.069 0.000 0.887 197 E CA -0.831 55.620 56.400 0.085 0.000 0.769 197 E CB 2.013 31.753 29.700 0.067 0.000 1.187 197 E HN 0.864 nan 8.360 nan 0.000 0.416 198 A N 2.181 125.034 122.820 0.055 0.000 2.539 198 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 198 A C -1.193 176.417 177.584 0.042 0.000 1.073 198 A CA -0.421 51.644 52.037 0.047 0.000 0.700 198 A CB 1.847 20.862 19.000 0.024 0.000 1.296 198 A HN 0.624 nan 8.150 nan 0.000 0.405 199 S N 0.612 116.340 115.700 0.047 0.000 2.547 199 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 199 S C -1.627 173.007 174.600 0.057 0.000 1.150 199 S CA -0.710 57.518 58.200 0.048 0.000 0.850 199 S CB 1.058 64.287 63.200 0.048 0.000 1.118 199 S HN 0.715 nan 8.310 nan 0.000 0.461 200 L N 2.577 123.842 121.223 0.069 0.000 2.334 200 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 200 L C 1.066 178.018 176.870 0.136 0.000 1.013 200 L CA -0.332 54.577 54.840 0.115 0.000 0.816 200 L CB 1.423 43.565 42.059 0.137 0.000 1.278 200 L HN 1.018 nan 8.230 nan 0.000 0.431 201 D N 0.211 120.717 120.400 0.177 0.000 2.289 201 D HA -0.035 4.604 4.640 -0.000 0.000 0.207 201 D C 0.184 176.517 176.300 0.054 0.000 0.966 201 D CA 0.762 54.826 54.000 0.107 0.000 0.868 201 D CB 0.666 41.524 40.800 0.096 0.000 0.943 201 D HN 0.429 nan 8.370 nan 0.000 0.514 202 K N -0.746 119.687 120.400 0.056 0.000 2.331 202 K HA 0.275 4.595 4.320 -0.000 0.000 0.238 202 K C 0.742 177.289 176.600 -0.088 0.000 1.058 202 K CA -0.826 55.360 56.287 -0.169 0.000 0.871 202 K CB 2.038 34.167 32.500 -0.618 0.000 1.292 202 K HN -0.301 nan 8.250 nan 0.000 0.470 203 E N 0.317 120.418 120.200 -0.164 0.000 2.162 203 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 203 E C -0.122 176.411 176.600 -0.111 0.000 0.953 203 E CA 0.748 57.100 56.400 -0.079 0.000 0.849 203 E CB 0.502 30.158 29.700 -0.073 0.000 0.810 203 E HN 0.357 nan 8.360 nan 0.000 0.470 204 I N 0.450 120.841 120.570 -0.299 0.000 2.545 204 I HA 0.227 4.396 4.170 -0.000 0.000 0.292 204 I C -1.007 174.666 176.117 -0.741 0.000 1.040 204 I CA -0.692 60.384 61.300 -0.375 0.000 1.068 204 I CB 1.608 39.374 38.000 -0.390 0.000 1.251 204 I HN -0.147 nan 8.210 nan 0.000 0.424 205 Y N 4.287 124.247 120.300 -0.567 0.000 2.549 205 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 205 Y C -0.880 174.531 175.900 -0.814 0.000 1.053 205 Y CA -0.727 57.031 58.100 -0.570 0.000 1.105 205 Y CB 1.453 39.736 38.460 -0.296 0.000 1.258 205 Y HN 0.312 nan 8.280 nan 0.000 0.478 206 Y N -0.986 119.318 120.300 0.007 0.000 2.485 206 Y HA 0.385 4.935 4.550 -0.000 0.000 0.345 206 Y C -0.260 175.577 175.900 -0.104 0.000 0.998 206 Y CA -1.623 56.417 58.100 -0.100 0.000 1.059 206 Y CB 0.776 39.221 38.460 -0.025 0.000 1.234 206 Y HN 0.565 nan 8.280 nan 0.000 0.461 207 H N 0.455 119.602 119.070 0.128 0.000 3.064 207 H HA 0.269 4.825 4.556 -0.000 0.000 0.329 207 H C 1.156 176.495 175.328 0.018 0.000 1.020 207 H CA 1.719 57.784 56.048 0.027 0.000 1.402 207 H CB 0.242 29.992 29.762 -0.020 0.000 1.379 207 H HN 0.956 nan 8.280 nan 0.000 0.594 208 G N 1.953 110.834 108.800 0.136 0.000 2.184 208 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 208 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 208 G C 0.235 175.180 174.900 0.075 0.000 0.975 208 G CA 0.358 45.505 45.100 0.078 0.000 0.642 208 G HN 0.711 nan 8.290 nan 0.000 0.536 209 E N 0.941 121.198 120.200 0.096 0.000 2.191 209 E HA 0.570 4.920 4.350 -0.000 0.000 0.274 209 E C -2.548 174.115 176.600 0.105 0.000 0.948 209 E CA -2.499 53.968 56.400 0.110 0.000 0.802 209 E CB 1.709 31.507 29.700 0.163 0.000 1.137 209 E HN 0.095 nan 8.360 nan 0.000 0.397 210 P HA 0.108 nan 4.420 nan 0.000 0.271 210 P C -0.933 176.449 177.300 0.136 0.000 1.220 210 P CA 0.340 63.495 63.100 0.091 0.000 0.768 210 P CB 0.401 32.149 31.700 0.080 0.000 0.848 211 I N 3.534 124.130 120.570 0.043 0.000 2.355 211 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 211 I C 0.106 176.224 176.117 0.002 0.000 0.999 211 I CA -0.641 60.622 61.300 -0.061 0.000 1.163 211 I CB 1.070 38.842 38.000 -0.381 0.000 1.316 211 I HN 0.185 nan 8.210 nan 0.000 0.454 212 N N 6.452 125.207 118.700 0.091 0.000 2.422 212 N HA 0.336 5.076 4.740 -0.000 0.000 0.266 212 N C -0.751 174.807 175.510 0.080 0.000 1.007 212 N CA -0.295 52.812 53.050 0.095 0.000 0.941 212 N CB 2.340 40.892 38.487 0.110 0.000 1.115 212 N HN 0.204 nan 8.380 nan 0.000 0.492 213 V N 2.615 122.589 119.914 0.100 0.000 2.357 213 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 213 V C 0.038 176.230 176.094 0.163 0.000 1.018 213 V CA -1.031 61.327 62.300 0.097 0.000 0.841 213 V CB 0.867 32.724 31.823 0.056 0.000 0.991 213 V HN 0.522 nan 8.190 nan 0.000 0.437 214 N N 3.127 121.898 118.700 0.119 0.000 2.488 214 N HA 0.548 5.288 4.740 -0.000 0.000 0.274 214 N C -0.867 174.722 175.510 0.133 0.000 1.111 214 N CA -0.359 52.763 53.050 0.121 0.000 0.974 214 N CB 1.854 40.389 38.487 0.080 0.000 1.089 214 N HN 0.473 nan 8.380 nan 0.000 0.465 215 V N 2.510 122.528 119.914 0.174 0.000 2.483 215 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 215 V C -0.327 175.845 176.094 0.129 0.000 1.027 215 V CA -0.727 61.674 62.300 0.168 0.000 0.855 215 V CB 1.469 33.462 31.823 0.283 0.000 0.995 215 V HN 0.617 nan 8.190 nan 0.000 0.424 216 K N 5.586 126.045 120.400 0.099 0.000 2.376 216 K HA 0.711 5.030 4.320 -0.000 0.000 0.257 216 K C -1.363 175.292 176.600 0.092 0.000 0.939 216 K CA -0.539 55.797 56.287 0.081 0.000 0.809 216 K CB 2.522 35.056 32.500 0.057 0.000 1.121 216 K HN 0.525 nan 8.250 nan 0.000 0.425 217 I N 2.549 123.174 120.570 0.092 0.000 2.439 217 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 217 I C -0.647 175.530 176.117 0.101 0.000 1.021 217 I CA -0.810 60.553 61.300 0.105 0.000 1.091 217 I CB 1.659 39.716 38.000 0.095 0.000 1.242 217 I HN 0.447 nan 8.210 nan 0.000 0.439 218 N N 5.351 124.133 118.700 0.138 0.000 2.707 218 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 218 N C -0.870 174.744 175.510 0.173 0.000 1.028 218 N CA -0.415 52.719 53.050 0.140 0.000 0.906 218 N CB 0.523 39.085 38.487 0.126 0.000 1.131 218 N HN 0.464 nan 8.380 nan 0.000 0.509 219 N N 1.969 120.734 118.700 0.110 0.000 2.558 219 N HA 0.069 4.809 4.740 -0.000 0.000 0.233 219 N C 0.534 176.087 175.510 0.072 0.000 1.038 219 N CA -0.225 52.875 53.050 0.084 0.000 0.934 219 N CB 0.482 39.005 38.487 0.059 0.000 1.175 219 N HN 0.466 nan 8.380 nan 0.000 0.512 220 T N -0.738 113.863 114.554 0.078 0.000 3.107 220 T HA 0.045 4.394 4.350 -0.000 0.000 0.249 220 T C 0.942 175.665 174.700 0.037 0.000 1.096 220 T CA 0.105 62.243 62.100 0.063 0.000 1.012 220 T CB -0.581 68.335 68.868 0.080 0.000 0.977 220 T HN 0.468 nan 8.240 nan 0.000 0.527 221 T N -1.449 113.123 114.554 0.030 0.000 2.788 221 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 221 T C 1.397 176.109 174.700 0.020 0.000 0.984 221 T CA -0.071 62.041 62.100 0.020 0.000 0.972 221 T CB 1.088 69.966 68.868 0.017 0.000 1.039 221 T HN 0.126 nan 8.240 nan 0.000 0.530 222 G N -0.106 108.703 108.800 0.015 0.000 3.284 222 G HA2 0.245 4.205 3.960 -0.000 0.000 0.236 222 G HA3 0.245 4.205 3.960 -0.000 0.000 0.236 222 G C 0.337 175.244 174.900 0.013 0.000 1.158 222 G CA -0.436 44.672 45.100 0.014 0.000 0.774 222 G HN 0.645 nan 8.290 nan 0.000 0.545 223 K N -0.329 120.079 120.400 0.013 0.000 2.177 223 K HA 0.677 4.997 4.320 -0.000 0.000 0.238 223 K C -0.916 175.692 176.600 0.013 0.000 1.015 223 K CA -0.687 55.607 56.287 0.011 0.000 0.922 223 K CB 1.946 34.451 32.500 0.008 0.000 1.127 223 K HN -0.039 nan 8.250 nan 0.000 0.469 224 I N 1.168 121.744 120.570 0.011 0.000 2.436 224 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 224 I C -0.558 175.566 176.117 0.011 0.000 1.010 224 I CA -1.121 60.187 61.300 0.013 0.000 1.098 224 I CB 2.041 40.049 38.000 0.013 0.000 1.266 224 I HN 0.259 nan 8.210 nan 0.000 0.434 225 V N 6.083 126.007 119.914 0.016 0.000 2.405 225 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 225 V C 0.744 176.850 176.094 0.019 0.000 1.048 225 V CA 0.196 62.504 62.300 0.013 0.000 0.966 225 V CB 0.776 32.610 31.823 0.018 0.000 1.015 225 V HN 0.822 nan 8.190 nan 0.000 0.477 226 K N 4.193 124.602 120.400 0.014 0.000 2.323 226 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 226 K C 0.197 176.811 176.600 0.023 0.000 1.043 226 K CA 0.589 56.886 56.287 0.017 0.000 0.997 226 K CB 0.299 32.805 32.500 0.010 0.000 0.807 226 K HN 0.669 nan 8.250 nan 0.000 0.497 227 K N 0.541 120.954 120.400 0.022 0.000 2.508 227 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 227 K C -1.180 175.438 176.600 0.029 0.000 0.949 227 K CA -0.533 55.770 56.287 0.028 0.000 0.834 227 K CB 2.678 35.186 32.500 0.013 0.000 1.365 227 K HN -0.137 nan 8.250 nan 0.000 0.437 228 I N 2.019 122.615 120.570 0.044 0.000 2.478 228 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 228 I C -0.878 175.208 176.117 -0.052 0.000 1.042 228 I CA -0.715 60.592 61.300 0.011 0.000 1.067 228 I CB 1.967 40.026 38.000 0.098 0.000 1.233 228 I HN 0.398 nan 8.210 nan 0.000 0.431 229 K N 6.901 127.248 120.400 -0.090 0.000 2.270 229 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 229 K C -1.397 175.094 176.600 -0.181 0.000 0.936 229 K CA -0.649 55.572 56.287 -0.110 0.000 0.809 229 K CB 1.771 34.228 32.500 -0.070 0.000 1.131 229 K HN 0.425 nan 8.250 nan 0.000 0.427 230 I N 6.569 127.004 120.570 -0.225 0.000 2.389 230 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 230 I C 0.002 176.059 176.117 -0.099 0.000 0.999 230 I CA -0.816 60.348 61.300 -0.227 0.000 1.129 230 I CB 1.019 38.802 38.000 -0.362 0.000 1.288 230 I HN 0.640 nan 8.210 nan 0.000 0.444 231 I N 4.156 124.699 120.570 -0.045 0.000 2.689 231 I HA 0.736 4.906 4.170 -0.000 0.000 0.299 231 I C -1.121 174.996 176.117 -0.000 0.000 1.059 231 I CA -0.918 60.371 61.300 -0.018 0.000 1.055 231 I CB 2.471 40.465 38.000 -0.010 0.000 1.243 231 I HN 0.094 nan 8.210 nan 0.000 0.425 232 V N 4.349 124.271 119.914 0.014 0.000 2.370 232 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 232 V C -0.109 176.040 176.094 0.092 0.000 1.023 232 V CA -0.348 61.976 62.300 0.040 0.000 0.857 232 V CB 1.166 33.001 31.823 0.019 0.000 0.985 232 V HN 0.845 nan 8.190 nan 0.000 0.443 233 E N 4.079 124.347 120.200 0.114 0.000 2.179 233 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 233 E C -0.807 175.860 176.600 0.112 0.000 0.945 233 E CA -0.618 55.842 56.400 0.100 0.000 0.792 233 E CB 1.662 31.401 29.700 0.065 0.000 1.125 233 E HN 0.732 nan 8.360 nan 0.000 0.397 234 Q N 3.603 123.425 119.800 0.036 0.000 2.307 234 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 234 Q C -1.611 174.304 176.000 -0.143 0.000 0.961 234 Q CA -0.783 54.903 55.803 -0.195 0.000 0.882 234 Q CB 1.699 30.345 28.738 -0.152 0.000 1.264 234 Q HN 0.373 nan 8.270 nan 0.000 0.446 235 V N 3.829 123.620 119.914 -0.205 0.000 2.357 235 V HA 0.390 4.510 4.120 -0.000 0.000 0.284 235 V C -0.450 175.594 176.094 -0.082 0.000 1.018 235 V CA -0.462 61.789 62.300 -0.083 0.000 0.841 235 V CB 1.752 33.543 31.823 -0.055 0.000 0.991 235 V HN 0.821 nan 8.190 nan 0.000 0.437 236 T N 3.792 118.356 114.554 0.016 0.000 2.786 236 T HA 0.428 4.777 4.350 -0.000 0.000 0.283 236 T C -0.912 173.869 174.700 0.136 0.000 0.992 236 T CA -0.497 61.630 62.100 0.044 0.000 0.954 236 T CB 0.983 69.855 68.868 0.007 0.000 0.934 236 T HN 0.574 nan 8.240 nan 0.000 0.440 237 D N 2.683 123.139 120.400 0.093 0.000 2.425 237 D HA 0.348 4.987 4.640 -0.000 0.000 0.240 237 D C -0.332 176.038 176.300 0.117 0.000 1.080 237 D CA -0.310 53.751 54.000 0.101 0.000 0.836 237 D CB 1.986 42.813 40.800 0.045 0.000 1.125 237 D HN 0.208 nan 8.370 nan 0.000 0.525 238 V N 2.519 122.535 119.914 0.170 0.000 2.432 238 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 238 V C 1.436 177.571 176.094 0.070 0.000 1.046 238 V CA -0.394 62.023 62.300 0.194 0.000 0.945 238 V CB 1.317 33.342 31.823 0.335 0.000 0.992 238 V HN 0.499 nan 8.190 nan 0.000 0.471 239 V N 2.755 122.663 119.914 -0.011 0.000 3.380 239 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 239 V C 0.904 176.904 176.094 -0.157 0.000 1.434 239 V CA 0.499 62.754 62.300 -0.076 0.000 1.075 239 V CB -0.131 31.654 31.823 -0.063 0.000 0.954 239 V HN 0.634 nan 8.190 nan 0.000 0.444 240 L N -1.117 119.957 121.223 -0.249 0.000 2.334 240 L HA 0.299 4.639 4.340 -0.000 0.000 0.195 240 L C 2.165 178.902 176.870 -0.220 0.000 1.281 240 L CA 1.255 55.896 54.840 -0.331 0.000 1.004 240 L CB -0.345 41.220 42.059 -0.824 0.000 1.119 240 L HN 0.365 nan 8.230 nan 0.000 0.575 241 F N 0.351 120.087 119.950 -0.357 0.000 2.053 241 F HA -0.035 4.492 4.527 -0.000 0.000 0.292 241 F C 1.507 177.038 175.800 -0.448 0.000 1.125 241 F CA 0.818 58.486 58.000 -0.553 0.000 1.193 241 F CB -0.081 38.544 39.000 -0.625 0.000 0.996 241 F HN 0.000 nan 8.300 nan 0.000 0.470 242 S N 0.518 115.853 115.700 -0.610 0.000 2.454 242 S HA 0.412 4.882 4.470 -0.000 0.000 0.306 242 S C -0.286 174.183 174.600 -0.218 0.000 1.100 242 S CA -0.788 57.072 58.200 -0.567 0.000 1.087 242 S CB 0.603 63.426 63.200 -0.628 0.000 1.019 242 S HN 0.228 nan 8.310 nan 0.000 0.480 243 L N 4.348 125.464 121.223 -0.178 0.000 2.650 243 L HA 0.220 4.560 4.340 -0.000 0.000 0.239 243 L C -0.239 176.616 176.870 -0.025 0.000 1.412 243 L CA -0.343 54.448 54.840 -0.081 0.000 1.219 243 L CB -1.058 40.943 42.059 -0.097 0.000 1.534 243 L HN 0.543 nan 8.230 nan 0.000 0.430 244 D N 1.495 121.928 120.400 0.054 0.000 2.372 244 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 244 D C 0.208 176.546 176.300 0.063 0.000 1.121 244 D CA 0.204 54.244 54.000 0.067 0.000 0.898 244 D CB 1.248 42.194 40.800 0.245 0.000 1.202 244 D HN -0.014 nan 8.370 nan 0.000 0.428 245 K N 1.250 121.594 120.400 -0.094 0.000 2.397 245 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 245 K C -2.079 174.408 176.600 -0.189 0.000 0.932 245 K CA -0.675 55.589 56.287 -0.039 0.000 0.795 245 K CB 0.629 33.102 32.500 -0.046 0.000 1.159 245 K HN 0.296 nan 8.250 nan 0.000 0.424 246 Y N 2.177 122.481 120.300 0.008 0.000 2.391 246 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 246 Y C -0.817 175.075 175.900 -0.014 0.000 0.965 246 Y CA -0.995 57.106 58.100 0.002 0.000 1.067 246 Y CB 2.337 40.801 38.460 0.007 0.000 1.199 246 Y HN 0.172 nan 8.280 nan 0.000 0.450 247 V N 4.768 124.754 119.914 0.120 0.000 2.419 247 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 247 V C -0.692 175.441 176.094 0.065 0.000 1.017 247 V CA -1.007 61.331 62.300 0.063 0.000 0.844 247 V CB 1.182 33.024 31.823 0.031 0.000 1.011 247 V HN 0.575 nan 8.190 nan 0.000 0.429 248 K N 1.885 122.321 120.400 0.059 0.000 2.375 248 K HA 0.610 4.929 4.320 -0.000 0.000 0.249 248 K C -0.388 176.242 176.600 0.050 0.000 0.942 248 K CA -0.698 55.623 56.287 0.056 0.000 0.806 248 K CB 2.398 34.939 32.500 0.069 0.000 1.227 248 K HN 0.494 nan 8.250 nan 0.000 0.430 249 T N 1.438 116.016 114.554 0.039 0.000 2.749 249 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 249 T C 1.173 175.903 174.700 0.050 0.000 0.936 249 T CA -0.443 61.679 62.100 0.037 0.000 1.060 249 T CB 0.326 69.198 68.868 0.007 0.000 0.904 249 T HN 0.408 nan 8.240 nan 0.000 0.500 250 V N 0.066 120.024 119.914 0.074 0.000 3.483 250 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 250 V C 0.450 176.577 176.094 0.055 0.000 1.389 250 V CA -0.609 61.740 62.300 0.082 0.000 1.101 250 V CB -0.517 31.395 31.823 0.148 0.000 0.971 250 V HN 0.888 nan 8.190 nan 0.000 0.434 251 C N 0.609 119.931 119.300 0.036 0.000 3.218 251 C HA 0.747 5.207 4.460 -0.000 0.000 0.420 251 C C -0.621 174.371 174.990 0.003 0.000 0.987 251 C CA 0.366 59.395 59.018 0.018 0.000 1.196 251 C CB 0.652 28.400 27.740 0.013 0.000 1.576 251 C HN 1.039 nan 8.230 nan 0.000 0.594 252 A N 4.001 126.820 122.820 -0.002 0.000 2.375 252 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 252 A C -1.070 176.510 177.584 -0.006 0.000 1.066 252 A CA -0.191 51.836 52.037 -0.017 0.000 0.722 252 A CB 1.293 20.276 19.000 -0.027 0.000 1.206 252 A HN 0.884 nan 8.150 nan 0.000 0.435 253 E N 2.286 122.480 120.200 -0.010 0.000 2.256 253 E HA 0.353 4.703 4.350 -0.000 0.000 0.243 253 E C -0.506 176.108 176.600 0.024 0.000 0.925 253 E CA -0.082 56.335 56.400 0.029 0.000 0.748 253 E CB 0.480 30.224 29.700 0.072 0.000 1.206 253 E HN 0.619 nan 8.360 nan 0.000 0.428 254 E N 2.632 122.847 120.200 0.025 0.000 2.229 254 E HA 0.282 4.632 4.350 -0.000 0.000 0.283 254 E C -0.657 175.986 176.600 0.072 0.000 1.030 254 E CA -0.200 56.215 56.400 0.025 0.000 0.836 254 E CB 1.180 30.882 29.700 0.003 0.000 1.068 254 E HN 0.449 nan 8.360 nan 0.000 0.401 255 T N 2.501 117.121 114.554 0.111 0.000 2.841 255 T HA 0.254 4.603 4.350 -0.000 0.000 0.276 255 T C 0.576 175.334 174.700 0.095 0.000 1.003 255 T CA -0.543 61.640 62.100 0.139 0.000 0.995 255 T CB 0.988 70.020 68.868 0.274 0.000 1.260 255 T HN 0.479 nan 8.240 nan 0.000 0.581 256 N N 0.468 119.215 118.700 0.078 0.000 2.251 256 N HA 0.104 4.844 4.740 -0.000 0.000 0.181 256 N C -0.348 175.196 175.510 0.058 0.000 1.019 256 N CA 0.316 53.397 53.050 0.052 0.000 0.862 256 N CB -0.348 38.158 38.487 0.032 0.000 0.992 256 N HN 0.628 nan 8.380 nan 0.000 0.429 257 D N 0.288 120.731 120.400 0.072 0.000 3.277 257 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 257 D C 0.233 176.575 176.300 0.069 0.000 1.057 257 D CA 0.843 54.887 54.000 0.073 0.000 0.751 257 D CB 0.189 41.061 40.800 0.120 0.000 1.155 257 D HN 0.305 nan 8.370 nan 0.000 0.536 258 T N -1.638 112.946 114.554 0.049 0.000 2.916 258 T HA 0.686 5.035 4.350 -0.000 0.000 0.292 258 T C -0.679 174.045 174.700 0.040 0.000 1.055 258 T CA -1.035 61.090 62.100 0.041 0.000 1.009 258 T CB 1.684 70.569 68.868 0.029 0.000 1.118 258 T HN 0.071 nan 8.240 nan 0.000 0.497 259 V N 1.631 121.567 119.914 0.037 0.000 2.398 259 V HA 0.698 4.818 4.120 -0.000 0.000 0.282 259 V C 0.782 176.894 176.094 0.030 0.000 1.014 259 V CA -0.964 61.358 62.300 0.037 0.000 0.838 259 V CB 0.497 32.348 31.823 0.046 0.000 1.018 259 V HN 1.373 nan 8.190 nan 0.000 0.432 260 A N 3.696 126.531 122.820 0.026 0.000 2.387 260 A HA 0.756 5.076 4.320 -0.000 0.000 0.251 260 A C 0.967 178.565 177.584 0.024 0.000 1.113 260 A CA 0.461 52.511 52.037 0.022 0.000 0.794 260 A CB 0.240 19.252 19.000 0.019 0.000 1.069 260 A HN 1.514 nan 8.150 nan 0.000 0.506 261 A N 0.263 123.096 122.820 0.021 0.000 2.483 261 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 261 A C 0.741 178.340 177.584 0.025 0.000 1.070 261 A CA 0.243 52.293 52.037 0.022 0.000 0.770 261 A CB -0.411 18.600 19.000 0.018 0.000 1.008 261 A HN 1.170 nan 8.150 nan 0.000 0.497 262 N N -0.055 118.662 118.700 0.029 0.000 2.716 262 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 262 N C -0.479 175.050 175.510 0.032 0.000 1.033 262 N CA 1.484 54.553 53.050 0.031 0.000 0.727 262 N CB -1.168 37.334 38.487 0.025 0.000 0.950 262 N HN 0.610 nan 8.380 nan 0.000 0.541 263 S N -0.954 114.768 115.700 0.036 0.000 2.599 263 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 263 S C 0.351 174.977 174.600 0.043 0.000 1.105 263 S CA -0.615 57.605 58.200 0.034 0.000 0.899 263 S CB 2.793 66.010 63.200 0.030 0.000 1.100 263 S HN 0.337 nan 8.310 nan 0.000 0.482 264 T N -0.572 114.005 114.554 0.038 0.000 2.930 264 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 264 T C -1.245 173.479 174.700 0.040 0.000 1.052 264 T CA -0.829 61.297 62.100 0.044 0.000 1.017 264 T CB 1.399 70.289 68.868 0.036 0.000 1.137 264 T HN 0.471 nan 8.240 nan 0.000 0.511 265 L N 0.712 121.964 121.223 0.048 0.000 2.505 265 L HA 0.736 5.075 4.340 -0.000 0.000 0.266 265 L C -1.251 175.649 176.870 0.050 0.000 0.954 265 L CA -0.286 54.581 54.840 0.045 0.000 0.852 265 L CB 2.266 44.358 42.059 0.056 0.000 1.282 265 L HN 0.831 nan 8.230 nan 0.000 0.403 266 S N 4.930 120.650 115.700 0.033 0.000 2.478 266 S HA 0.802 5.272 4.470 -0.000 0.000 0.312 266 S C -0.975 173.632 174.600 0.012 0.000 1.094 266 S CA -0.659 57.561 58.200 0.033 0.000 1.081 266 S CB 1.334 64.546 63.200 0.021 0.000 1.007 266 S HN 0.671 nan 8.310 nan 0.000 0.475 267 K N 1.568 121.980 120.400 0.020 0.000 2.575 267 K HA 0.496 4.816 4.320 -0.000 0.000 0.279 267 K C -1.651 174.927 176.600 -0.036 0.000 0.969 267 K CA -0.507 55.743 56.287 -0.061 0.000 0.868 267 K CB 1.905 34.308 32.500 -0.162 0.000 1.457 267 K HN 0.506 nan 8.250 nan 0.000 0.426 268 T N 2.573 117.052 114.554 -0.125 0.000 2.809 268 T HA 0.492 4.841 4.350 -0.000 0.000 0.284 268 T C -1.103 173.522 174.700 -0.124 0.000 0.992 268 T CA -0.393 61.690 62.100 -0.029 0.000 0.957 268 T CB 0.020 68.888 68.868 -0.001 0.000 0.942 268 T HN 0.273 nan 8.240 nan 0.000 0.439 269 F N 1.567 121.523 119.950 0.010 0.000 2.399 269 F HA 0.646 5.173 4.527 -0.000 0.000 0.328 269 F C 1.012 176.814 175.800 0.004 0.000 1.084 269 F CA -0.684 57.320 58.000 0.006 0.000 1.053 269 F CB 1.605 40.607 39.000 0.003 0.000 1.209 269 F HN 0.365 nan 8.300 nan 0.000 0.502 270 S N 1.989 117.798 115.700 0.181 0.000 2.733 270 S HA 0.706 5.176 4.470 -0.000 0.000 0.294 270 S C -1.370 173.283 174.600 0.088 0.000 1.149 270 S CA -0.577 57.686 58.200 0.104 0.000 1.034 270 S CB 0.551 63.790 63.200 0.065 0.000 1.015 270 S HN 0.627 nan 8.310 nan 0.000 0.486 271 V N 2.194 122.141 119.914 0.056 0.000 2.962 271 V HA 0.858 4.978 4.120 -0.000 0.000 0.313 271 V C -0.596 175.502 176.094 0.007 0.000 1.099 271 V CA -0.616 61.704 62.300 0.033 0.000 0.971 271 V CB 1.885 33.721 31.823 0.022 0.000 1.028 271 V HN 0.645 nan 8.190 nan 0.000 0.430 272 T N 4.188 118.750 114.554 0.013 0.000 2.892 272 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 272 T C -2.791 171.914 174.700 0.009 0.000 1.033 272 T CA -0.827 61.280 62.100 0.012 0.000 0.991 272 T CB 1.240 70.126 68.868 0.029 0.000 0.981 272 T HN 0.730 nan 8.240 nan 0.000 0.457 273 P HA 0.394 nan 4.420 nan 0.000 0.271 273 P C -0.694 176.626 177.300 0.033 0.000 1.226 273 P CA -0.119 62.984 63.100 0.005 0.000 0.765 273 P CB 0.394 32.073 31.700 -0.035 0.000 0.835 274 M N 3.124 122.747 119.600 0.038 0.000 2.277 274 M HA 0.102 4.582 4.480 -0.000 0.000 0.282 274 M C 0.638 176.959 176.300 0.035 0.000 1.074 274 M CA -0.811 54.513 55.300 0.040 0.000 0.954 274 M CB 2.570 35.188 32.600 0.031 0.000 1.672 274 M HN 0.153 nan 8.290 nan 0.000 0.471 275 L N 3.951 125.193 121.223 0.031 0.000 2.137 275 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 275 L C 2.020 178.901 176.870 0.019 0.000 1.085 275 L CA 2.909 57.764 54.840 0.026 0.000 0.760 275 L CB -0.446 41.621 42.059 0.013 0.000 0.893 275 L HN 0.882 nan 8.230 nan 0.000 0.434 276 A N -0.379 122.450 122.820 0.016 0.000 1.902 276 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 276 A C 1.921 179.514 177.584 0.015 0.000 1.181 276 A CA 1.875 53.920 52.037 0.014 0.000 0.623 276 A CB -0.877 18.130 19.000 0.012 0.000 0.818 276 A HN 0.605 nan 8.150 nan 0.000 0.443 277 N N 0.763 119.474 118.700 0.018 0.000 2.575 277 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 277 N C -0.391 175.130 175.510 0.018 0.000 1.200 277 N CA 0.224 53.284 53.050 0.018 0.000 0.897 277 N CB -0.145 38.353 38.487 0.020 0.000 0.990 277 N HN 0.438 nan 8.380 nan 0.000 0.449 278 N N 0.398 119.109 118.700 0.019 0.000 2.419 278 N HA 0.136 4.875 4.740 -0.000 0.000 0.277 278 N C 0.762 176.280 175.510 0.014 0.000 1.006 278 N CA -0.255 52.807 53.050 0.019 0.000 0.923 278 N CB 1.870 40.373 38.487 0.026 0.000 1.140 278 N HN -0.032 nan 8.380 nan 0.000 0.488 279 R N 1.361 121.868 120.500 0.012 0.000 2.055 279 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 279 R C 0.089 176.394 176.300 0.008 0.000 1.135 279 R CA 1.299 57.404 56.100 0.009 0.000 0.959 279 R CB -0.167 30.137 30.300 0.007 0.000 0.854 279 R HN 0.511 nan 8.270 nan 0.000 0.431 280 E N 0.676 120.883 120.200 0.011 0.000 2.044 280 E HA 0.086 4.436 4.350 -0.000 0.000 0.282 280 E C -0.303 176.304 176.600 0.012 0.000 1.031 280 E CA 0.266 56.673 56.400 0.011 0.000 0.824 280 E CB 0.738 30.447 29.700 0.015 0.000 1.076 280 E HN 0.103 nan 8.360 nan 0.000 0.395 281 K N 3.149 123.553 120.400 0.005 0.000 2.379 281 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 281 K C 0.224 176.819 176.600 -0.009 0.000 1.031 281 K CA 0.027 56.314 56.287 0.000 0.000 1.037 281 K CB 0.381 32.878 32.500 -0.006 0.000 0.824 281 K HN 0.269 nan 8.250 nan 0.000 0.516 282 R N 0.156 120.654 120.500 -0.003 0.000 2.543 282 R HA 0.112 4.452 4.340 -0.000 0.000 0.277 282 R C 0.880 177.188 176.300 0.013 0.000 1.074 282 R CA 0.753 56.850 56.100 -0.004 0.000 1.076 282 R CB 0.656 30.963 30.300 0.011 0.000 0.993 282 R HN 0.348 nan 8.270 nan 0.000 0.459 283 G N 1.794 110.583 108.800 -0.019 0.000 2.195 283 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 283 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 283 G C -0.006 174.821 174.900 -0.123 0.000 0.984 283 G CA -0.430 44.674 45.100 0.007 0.000 0.633 283 G HN 0.404 nan 8.290 nan 0.000 0.525 284 L N 1.015 122.177 121.223 -0.103 0.000 2.322 284 L HA 0.750 5.089 4.340 -0.000 0.000 0.279 284 L C 0.891 177.693 176.870 -0.113 0.000 1.036 284 L CA -0.573 54.220 54.840 -0.079 0.000 0.807 284 L CB 1.831 43.885 42.059 -0.008 0.000 1.226 284 L HN 0.261 nan 8.230 nan 0.000 0.433 285 A N 5.023 127.789 122.820 -0.090 0.000 2.404 285 A HA 0.619 4.939 4.320 -0.000 0.000 0.273 285 A C -0.307 177.282 177.584 0.009 0.000 1.144 285 A CA -0.183 51.818 52.037 -0.061 0.000 0.806 285 A CB -0.041 18.930 19.000 -0.048 0.000 1.080 285 A HN 0.631 nan 8.150 nan 0.000 0.509 286 L N 1.466 122.690 121.223 0.002 0.000 2.271 286 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 286 L C 0.488 177.378 176.870 0.033 0.000 1.013 286 L CA -0.902 53.950 54.840 0.021 0.000 0.820 286 L CB 1.610 43.669 42.059 0.001 0.000 1.352 286 L HN 0.803 nan 8.230 nan 0.000 0.443 287 D N -1.088 119.330 120.400 0.030 0.000 2.363 287 D HA 0.293 4.933 4.640 -0.000 0.000 0.214 287 D C 0.294 176.623 176.300 0.049 0.000 1.093 287 D CA 0.018 54.040 54.000 0.036 0.000 0.837 287 D CB 0.936 41.737 40.800 0.001 0.000 0.948 287 D HN 0.607 nan 8.370 nan 0.000 0.507 288 G N -0.654 108.174 108.800 0.047 0.000 2.489 288 G HA2 0.317 4.277 3.960 -0.000 0.000 0.305 288 G HA3 0.317 4.277 3.960 -0.000 0.000 0.305 288 G C -1.368 173.548 174.900 0.026 0.000 1.311 288 G CA -1.091 44.051 45.100 0.071 0.000 0.813 288 G HN 0.015 nan 8.290 nan 0.000 0.480 289 K N 0.264 120.663 120.400 -0.002 0.000 2.295 289 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 289 K C 1.297 177.815 176.600 -0.137 0.000 1.011 289 K CA -0.425 55.770 56.287 -0.154 0.000 0.953 289 K CB 1.593 33.840 32.500 -0.422 0.000 0.956 289 K HN 0.329 nan 8.250 nan 0.000 0.477 290 L N 2.689 123.842 121.223 -0.117 0.000 2.042 290 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 290 L C 2.284 179.113 176.870 -0.068 0.000 1.076 290 L CA 1.408 56.205 54.840 -0.071 0.000 0.749 290 L CB -0.483 41.539 42.059 -0.062 0.000 0.893 290 L HN 0.675 nan 8.230 nan 0.000 0.432 291 K N -0.043 120.277 120.400 -0.133 0.000 2.574 291 K HA -0.091 4.229 4.320 -0.000 0.000 0.193 291 K C -0.053 176.558 176.600 0.018 0.000 1.035 291 K CA 0.753 56.989 56.287 -0.085 0.000 0.982 291 K CB -0.558 31.873 32.500 -0.116 0.000 0.795 291 K HN 0.442 nan 8.250 nan 0.000 0.491 292 H N 0.562 119.626 119.070 -0.011 0.000 2.467 292 H HA 0.066 4.622 4.556 -0.000 0.000 0.331 292 H C 0.718 176.035 175.328 -0.019 0.000 1.120 292 H CA -0.631 55.407 56.048 -0.016 0.000 1.270 292 H CB 2.136 31.887 29.762 -0.019 0.000 1.466 292 H HN 0.112 nan 8.280 nan 0.000 0.504 293 E N 1.469 121.730 120.200 0.103 0.000 2.107 293 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 293 E C 1.188 177.797 176.600 0.014 0.000 0.982 293 E CA 1.538 57.960 56.400 0.035 0.000 0.809 293 E CB 0.097 29.801 29.700 0.007 0.000 0.756 293 E HN 0.771 nan 8.360 nan 0.000 0.459 294 D N -0.653 119.744 120.400 -0.006 0.000 2.349 294 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 294 D C -0.072 176.232 176.300 0.006 0.000 1.029 294 D CA 0.131 54.118 54.000 -0.021 0.000 0.879 294 D CB -0.564 40.194 40.800 -0.071 0.000 0.906 294 D HN -0.073 nan 8.370 nan 0.000 0.528 295 T N 1.690 116.266 114.554 0.035 0.000 2.901 295 T HA 0.199 4.549 4.350 -0.000 0.000 0.301 295 T C 0.190 174.891 174.700 0.001 0.000 1.012 295 T CA -0.251 61.870 62.100 0.036 0.000 1.135 295 T CB 0.594 69.498 68.868 0.060 0.000 0.936 295 T HN 0.175 nan 8.240 nan 0.000 0.539 296 N N 1.608 120.293 118.700 -0.026 0.000 2.701 296 N HA 0.415 5.155 4.740 -0.000 0.000 0.290 296 N C -0.924 174.535 175.510 -0.086 0.000 1.338 296 N CA -0.888 52.102 53.050 -0.100 0.000 0.799 296 N CB 0.710 39.046 38.487 -0.252 0.000 1.491 296 N HN 0.203 nan 8.380 nan 0.000 0.540 297 L N 1.294 122.459 121.223 -0.097 0.000 2.483 297 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 297 L C 1.033 177.968 176.870 0.109 0.000 1.213 297 L CA -0.081 54.800 54.840 0.068 0.000 0.843 297 L CB -0.453 41.727 42.059 0.202 0.000 1.107 297 L HN 0.682 nan 8.230 nan 0.000 0.487 298 A N 2.869 125.805 122.820 0.194 0.000 2.466 298 A HA 0.389 4.709 4.320 -0.000 0.000 0.238 298 A C 0.631 178.458 177.584 0.405 0.000 1.074 298 A CA -0.173 51.991 52.037 0.212 0.000 0.774 298 A CB -0.013 19.075 19.000 0.146 0.000 1.015 298 A HN 0.742 nan 8.150 nan 0.000 0.498 299 S N -0.308 115.604 115.700 0.353 0.000 2.645 299 S HA 0.362 4.832 4.470 -0.000 0.000 0.266 299 S C 0.583 175.376 174.600 0.323 0.000 1.258 299 S CA -0.336 58.091 58.200 0.379 0.000 0.990 299 S CB 0.621 63.988 63.200 0.279 0.000 0.967 299 S HN 0.775 nan 8.310 nan 0.000 0.556 300 T N 2.898 117.626 114.554 0.290 0.000 2.902 300 T HA 0.086 4.436 4.350 -0.000 0.000 0.301 300 T C 0.176 174.955 174.700 0.132 0.000 1.012 300 T CA 0.358 62.597 62.100 0.232 0.000 1.151 300 T CB 0.083 69.057 68.868 0.176 0.000 0.946 300 T HN 0.492 nan 8.240 nan 0.000 0.542 301 T N 4.241 118.853 114.554 0.097 0.000 2.752 301 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 301 T C 0.484 175.215 174.700 0.051 0.000 0.923 301 T CA -0.497 61.645 62.100 0.070 0.000 1.112 301 T CB 0.224 69.126 68.868 0.056 0.000 0.884 301 T HN 0.341 nan 8.240 nan 0.000 0.525 302 V N 6.659 126.599 119.914 0.044 0.000 2.421 302 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 302 V C 0.474 176.584 176.094 0.027 0.000 1.031 302 V CA -0.001 62.316 62.300 0.028 0.000 1.032 302 V CB -0.458 31.377 31.823 0.020 0.000 1.009 302 V HN 0.738 nan 8.190 nan 0.000 0.477 303 I N 6.561 127.145 120.570 0.022 0.000 2.377 303 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 303 I C 0.260 176.387 176.117 0.015 0.000 0.987 303 I CA -0.599 60.713 61.300 0.019 0.000 1.185 303 I CB 1.531 39.541 38.000 0.016 0.000 1.341 303 I HN 0.544 nan 8.210 nan 0.000 0.455 304 R N 5.566 126.076 120.500 0.015 0.000 2.664 304 R HA 0.569 4.909 4.340 -0.000 0.000 0.286 304 R C -2.643 173.664 176.300 0.013 0.000 0.967 304 R CA -1.878 54.230 56.100 0.015 0.000 0.933 304 R CB 1.035 31.346 30.300 0.018 0.000 1.146 304 R HN 0.255 nan 8.270 nan 0.000 0.468 305 P HA 0.083 nan 4.420 nan 0.000 0.272 305 P C 0.574 177.881 177.300 0.011 0.000 1.223 305 P CA 0.433 63.538 63.100 0.010 0.000 0.784 305 P CB 0.738 32.443 31.700 0.009 0.000 0.923 306 G N 0.737 109.542 108.800 0.009 0.000 2.234 306 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 306 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 306 G C 0.127 175.033 174.900 0.010 0.000 0.987 306 G CA 0.516 45.622 45.100 0.010 0.000 0.625 306 G HN 0.659 nan 8.290 nan 0.000 0.532 307 M N 0.119 119.725 119.600 0.010 0.000 2.423 307 M HA 0.733 5.213 4.480 -0.000 0.000 0.335 307 M C -0.535 175.768 176.300 0.005 0.000 1.177 307 M CA -0.943 54.363 55.300 0.010 0.000 1.038 307 M CB 1.688 34.296 32.600 0.014 0.000 1.641 307 M HN -0.041 nan 8.290 nan 0.000 0.455 308 D N 2.359 122.760 120.400 0.002 0.000 2.383 308 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 308 D C 0.288 176.582 176.300 -0.009 0.000 1.166 308 D CA 0.219 54.216 54.000 -0.006 0.000 0.879 308 D CB 1.091 41.886 40.800 -0.007 0.000 1.164 308 D HN 0.736 nan 8.370 nan 0.000 0.462 309 K N 2.663 123.054 120.400 -0.014 0.000 2.362 309 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 309 K C 1.397 177.977 176.600 -0.034 0.000 1.046 309 K CA 0.603 56.880 56.287 -0.017 0.000 0.952 309 K CB 0.347 32.838 32.500 -0.015 0.000 0.753 309 K HN 0.561 nan 8.250 nan 0.000 0.466 310 E N 0.634 120.805 120.200 -0.047 0.000 2.204 310 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 310 E C 1.600 178.146 176.600 -0.090 0.000 0.990 310 E CA 0.768 57.119 56.400 -0.082 0.000 0.821 310 E CB 0.081 29.734 29.700 -0.077 0.000 0.750 310 E HN 0.044 nan 8.360 nan 0.000 0.477 311 V N 1.039 120.926 119.914 -0.045 0.000 3.305 311 V HA -0.162 3.958 4.120 -0.000 0.000 0.269 311 V C 1.677 177.757 176.094 -0.024 0.000 1.157 311 V CA 0.821 63.105 62.300 -0.027 0.000 1.157 311 V CB -0.207 31.617 31.823 0.003 0.000 0.772 311 V HN 0.207 nan 8.190 nan 0.000 0.498 312 L N 0.273 121.477 121.223 -0.031 0.000 2.477 312 L HA 0.370 4.709 4.340 -0.000 0.000 0.220 312 L C 2.055 178.915 176.870 -0.017 0.000 1.106 312 L CA 1.452 56.291 54.840 -0.001 0.000 0.851 312 L CB -0.760 41.307 42.059 0.013 0.000 0.994 312 L HN 0.410 nan 8.230 nan 0.000 0.462 313 G N 0.247 108.964 108.800 -0.139 0.000 4.148 313 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 313 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 313 G C 0.584 175.441 174.900 -0.071 0.000 1.373 313 G CA 0.506 45.418 45.100 -0.313 0.000 0.940 313 G HN 0.262 nan 8.290 nan 0.000 0.610 314 I N 1.461 122.084 120.570 0.089 0.000 2.498 314 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 314 I C -0.244 175.919 176.117 0.076 0.000 1.032 314 I CA -0.822 60.554 61.300 0.126 0.000 1.073 314 I CB 1.946 40.060 38.000 0.189 0.000 1.251 314 I HN 0.101 nan 8.210 nan 0.000 0.426 315 L N 6.565 127.821 121.223 0.055 0.000 2.296 315 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 315 L C -0.714 176.165 176.870 0.016 0.000 1.023 315 L CA -0.916 53.944 54.840 0.034 0.000 0.812 315 L CB 1.739 43.810 42.059 0.020 0.000 1.223 315 L HN 0.270 nan 8.230 nan 0.000 0.421 316 V N 1.955 121.872 119.914 0.005 0.000 2.540 316 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 316 V C -0.130 175.916 176.094 -0.079 0.000 1.035 316 V CA -0.376 61.888 62.300 -0.061 0.000 0.873 316 V CB 1.877 33.682 31.823 -0.030 0.000 0.992 316 V HN 0.937 nan 8.190 nan 0.000 0.428 317 S N 3.597 119.176 115.700 -0.202 0.000 2.618 317 S HA 0.875 5.345 4.470 -0.000 0.000 0.277 317 S C -1.561 172.841 174.600 -0.330 0.000 1.138 317 S CA -0.801 57.324 58.200 -0.126 0.000 0.844 317 S CB 1.919 65.100 63.200 -0.031 0.000 1.127 317 S HN 0.425 nan 8.310 nan 0.000 0.474 318 Y N -0.048 120.264 120.300 0.020 0.000 2.602 318 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 318 Y C 0.083 175.981 175.900 -0.002 0.000 1.029 318 Y CA -0.880 57.226 58.100 0.011 0.000 1.080 318 Y CB 2.146 40.606 38.460 0.001 0.000 1.284 318 Y HN 0.692 nan 8.280 nan 0.000 0.485 319 K N 0.565 121.067 120.400 0.170 0.000 2.532 319 K HA 0.693 5.013 4.320 -0.000 0.000 0.265 319 K C -1.917 174.715 176.600 0.055 0.000 0.948 319 K CA -0.946 55.390 56.287 0.081 0.000 0.842 319 K CB 2.973 35.504 32.500 0.052 0.000 1.392 319 K HN 0.294 nan 8.250 nan 0.000 0.436 320 V N 2.604 122.524 119.914 0.009 0.000 2.417 320 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 320 V C -0.666 175.420 176.094 -0.013 0.000 1.024 320 V CA -0.657 61.630 62.300 -0.021 0.000 0.861 320 V CB 1.465 33.248 31.823 -0.066 0.000 0.985 320 V HN 0.614 nan 8.190 nan 0.000 0.436 321 K N 3.300 123.699 120.400 -0.001 0.000 2.316 321 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 321 K C -1.479 175.111 176.600 -0.016 0.000 0.934 321 K CA -0.748 55.538 56.287 -0.001 0.000 0.802 321 K CB 2.666 35.211 32.500 0.076 0.000 1.171 321 K HN 0.410 nan 8.250 nan 0.000 0.426 322 V N 3.459 123.317 119.914 -0.094 0.000 2.378 322 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 322 V C -0.629 175.358 176.094 -0.177 0.000 1.016 322 V CA -0.811 61.415 62.300 -0.123 0.000 0.840 322 V CB 1.047 32.792 31.823 -0.131 0.000 0.994 322 V HN 0.714 nan 8.190 nan 0.000 0.431 323 H N 5.498 124.483 119.070 -0.143 0.000 2.481 323 H HA 0.574 5.130 4.556 -0.000 0.000 0.333 323 H C -0.892 174.362 175.328 -0.124 0.000 1.066 323 H CA -0.472 55.497 56.048 -0.131 0.000 1.209 323 H CB 2.305 32.002 29.762 -0.108 0.000 1.445 323 H HN 0.430 nan 8.280 nan 0.000 0.488 324 L N 3.563 124.758 121.223 -0.047 0.000 2.322 324 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 324 L C -0.093 176.754 176.870 -0.038 0.000 1.014 324 L CA -1.057 53.755 54.840 -0.047 0.000 0.815 324 L CB 2.046 44.056 42.059 -0.082 0.000 1.247 324 L HN 0.245 nan 8.230 nan 0.000 0.421 325 V N 4.433 124.338 119.914 -0.016 0.000 2.348 325 V HA 0.260 4.379 4.120 -0.000 0.000 0.270 325 V C 0.096 176.179 176.094 -0.018 0.000 1.037 325 V CA -0.478 61.813 62.300 -0.016 0.000 0.872 325 V CB 1.585 33.403 31.823 -0.008 0.000 1.002 325 V HN 0.429 nan 8.190 nan 0.000 0.464 326 V N 4.721 124.618 119.914 -0.027 0.000 2.384 326 V HA 0.717 4.836 4.120 -0.000 0.000 0.287 326 V C 0.506 176.592 176.094 -0.013 0.000 1.020 326 V CA -0.612 61.676 62.300 -0.020 0.000 0.850 326 V CB 1.515 33.319 31.823 -0.032 0.000 0.987 326 V HN 0.911 nan 8.190 nan 0.000 0.436 327 A N 4.428 127.245 122.820 -0.005 0.000 2.310 327 A HA 0.509 4.829 4.320 -0.000 0.000 0.299 327 A C 1.031 178.615 177.584 -0.001 0.000 1.147 327 A CA -0.599 51.436 52.037 -0.003 0.000 0.818 327 A CB 0.266 19.266 19.000 -0.000 0.000 1.096 327 A HN 0.862 nan 8.150 nan 0.000 0.495 328 R N 0.986 121.486 120.500 -0.001 0.000 2.472 328 R HA -0.058 4.282 4.340 -0.000 0.000 0.221 328 R C 0.629 176.930 176.300 0.003 0.000 1.155 328 R CA 0.999 57.100 56.100 0.001 0.000 1.088 328 R CB -0.301 29.999 30.300 0.001 0.000 0.814 328 R HN 1.076 nan 8.270 nan 0.000 0.489 329 G N -0.616 108.186 108.800 0.003 0.000 2.906 329 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.235 329 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.235 329 G C 0.144 175.047 174.900 0.005 0.000 3.666 329 G CA -0.708 44.395 45.100 0.005 0.000 0.647 329 G HN 0.228 nan 8.290 nan 0.000 0.417 330 G N 0.426 109.229 108.800 0.005 0.000 2.526 330 G HA2 0.264 4.224 3.960 -0.000 0.000 0.307 330 G HA3 0.264 4.224 3.960 -0.000 0.000 0.307 330 G C 0.495 175.399 174.900 0.006 0.000 0.456 330 G CA 1.428 46.531 45.100 0.006 0.000 1.625 330 G HN 1.203 nan 8.290 nan 0.000 0.392 331 I N -0.772 119.800 120.570 0.005 0.000 3.339 331 I HA 0.432 4.602 4.170 -0.000 0.000 0.318 331 I C 1.047 177.166 176.117 0.003 0.000 1.300 331 I CA -1.337 59.966 61.300 0.004 0.000 0.906 331 I CB 0.539 38.542 38.000 0.005 0.000 1.317 331 I HN 0.379 nan 8.210 nan 0.000 0.492 332 L N 0.189 121.414 121.223 0.003 0.000 5.421 332 L HA -0.276 4.064 4.340 -0.000 0.000 0.053 332 L C 1.236 178.108 176.870 0.002 0.000 2.015 332 L CA 1.565 56.406 54.840 0.002 0.000 1.926 332 L CB -1.763 40.298 42.059 0.002 0.000 2.448 332 L HN 0.937 nan 8.230 nan 0.000 0.856 333 G N -1.416 107.385 108.800 0.001 0.000 3.088 333 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 333 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 333 G C 0.259 175.159 174.900 0.000 0.000 1.173 333 G CA 0.559 45.660 45.100 0.001 0.000 0.779 333 G HN 0.742 nan 8.290 nan 0.000 0.540 334 D N 0.916 121.316 120.400 0.001 0.000 2.636 334 D HA 0.036 4.675 4.640 -0.000 0.000 0.256 334 D C 1.680 177.980 176.300 -0.000 0.000 1.280 334 D CA 0.066 54.066 54.000 0.000 0.000 0.910 334 D CB -0.077 40.724 40.800 0.001 0.000 1.045 334 D HN 0.273 nan 8.370 nan 0.000 0.472 335 L N 0.110 121.332 121.223 -0.001 0.000 2.821 335 L HA 0.001 4.341 4.340 -0.000 0.000 0.254 335 L C 0.580 177.448 176.870 -0.003 0.000 1.151 335 L CA 0.412 55.251 54.840 -0.002 0.000 0.937 335 L CB -0.872 41.186 42.059 -0.002 0.000 1.141 335 L HN -0.024 nan 8.230 nan 0.000 0.425 336 T N -0.582 113.970 114.554 -0.003 0.000 3.783 336 T HA 0.143 4.493 4.350 -0.000 0.000 0.262 336 T C 0.867 175.565 174.700 -0.004 0.000 1.381 336 T CA -0.290 61.808 62.100 -0.003 0.000 1.155 336 T CB -0.283 68.584 68.868 -0.002 0.000 1.256 336 T HN 0.391 nan 8.240 nan 0.000 0.807 337 S N 1.262 116.958 115.700 -0.006 0.000 2.645 337 S HA 0.668 5.138 4.470 -0.000 0.000 0.266 337 S C 0.437 175.030 174.600 -0.012 0.000 1.258 337 S CA -0.850 57.345 58.200 -0.009 0.000 0.990 337 S CB 1.075 64.270 63.200 -0.009 0.000 0.967 337 S HN 0.557 nan 8.310 nan 0.000 0.556 338 S N -0.394 115.295 115.700 -0.018 0.000 2.715 338 S HA 0.640 5.110 4.470 -0.000 0.000 0.307 338 S C -1.414 173.162 174.600 -0.039 0.000 1.119 338 S CA -0.853 57.332 58.200 -0.025 0.000 0.937 338 S CB 1.682 64.866 63.200 -0.026 0.000 1.150 338 S HN 0.844 nan 8.310 nan 0.000 0.521 339 D N 0.263 120.631 120.400 -0.053 0.000 2.780 339 D HA 0.552 5.192 4.640 -0.000 0.000 0.242 339 D C -1.167 175.027 176.300 -0.177 0.000 1.135 339 D CA -0.412 53.547 54.000 -0.069 0.000 0.859 339 D CB 2.278 43.081 40.800 0.005 0.000 1.530 339 D HN 0.710 nan 8.370 nan 0.000 0.493 340 V N -0.398 119.335 119.914 -0.302 0.000 2.789 340 V HA 1.021 5.141 4.120 -0.000 0.000 0.311 340 V C -0.915 174.817 176.094 -0.603 0.000 1.073 340 V CA -0.692 61.214 62.300 -0.656 0.000 0.921 340 V CB 1.160 32.370 31.823 -1.022 0.000 1.009 340 V HN 0.760 nan 8.190 nan 0.000 0.426 341 A N 3.021 125.451 122.820 -0.650 0.000 2.604 341 A HA 0.985 5.305 4.320 -0.000 0.000 0.295 341 A C -0.751 176.696 177.584 -0.228 0.000 1.067 341 A CA -0.123 51.611 52.037 -0.505 0.000 0.683 341 A CB 1.936 20.399 19.000 -0.896 0.000 1.281 341 A HN 2.412 nan 8.150 nan 0.000 0.407 342 V N -1.224 118.600 119.914 -0.149 0.000 3.074 342 V HA 0.986 5.106 4.120 -0.000 0.000 0.314 342 V C -0.672 175.390 176.094 -0.054 0.000 1.117 342 V CA -0.536 61.757 62.300 -0.011 0.000 1.014 342 V CB 1.625 33.484 31.823 0.060 0.000 1.057 342 V HN 1.289 nan 8.190 nan 0.000 0.438 343 E N 2.027 122.219 120.200 -0.014 0.000 2.429 343 E HA 0.834 5.184 4.350 -0.000 0.000 0.276 343 E C -1.849 174.753 176.600 0.004 0.000 0.953 343 E CA -1.162 55.230 56.400 -0.012 0.000 0.787 343 E CB 2.927 32.624 29.700 -0.005 0.000 1.307 343 E HN 0.673 nan 8.360 nan 0.000 0.458 344 L N 0.668 121.894 121.223 0.005 0.000 2.472 344 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 344 L C -2.616 174.264 176.870 0.016 0.000 0.963 344 L CA -2.362 52.484 54.840 0.011 0.000 0.829 344 L CB 2.630 44.693 42.059 0.006 0.000 1.348 344 L HN 0.479 nan 8.230 nan 0.000 0.408 345 P HA 0.240 nan 4.420 nan 0.000 0.269 345 P C -1.322 176.001 177.300 0.039 0.000 1.215 345 P CA -0.280 62.843 63.100 0.038 0.000 0.780 345 P CB 0.728 32.450 31.700 0.036 0.000 0.898 346 L N 1.647 122.908 121.223 0.063 0.000 2.482 346 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 346 L C -0.960 175.959 176.870 0.082 0.000 0.967 346 L CA 0.023 54.886 54.840 0.037 0.000 0.851 346 L CB 1.582 43.626 42.059 -0.024 0.000 1.242 346 L HN 0.182 nan 8.230 nan 0.000 0.404 347 T N 6.100 120.691 114.554 0.062 0.000 2.733 347 T HA 0.538 4.888 4.350 -0.000 0.000 0.294 347 T C -0.736 173.935 174.700 -0.048 0.000 0.956 347 T CA -0.015 62.108 62.100 0.039 0.000 0.987 347 T CB 0.659 69.531 68.868 0.005 0.000 0.920 347 T HN 0.462 nan 8.240 nan 0.000 0.470 348 L N 5.921 127.085 121.223 -0.099 0.000 2.319 348 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 348 L C -0.786 175.944 176.870 -0.233 0.000 1.005 348 L CA -0.282 54.384 54.840 -0.290 0.000 0.828 348 L CB 0.773 42.471 42.059 -0.601 0.000 1.227 348 L HN 0.520 nan 8.230 nan 0.000 0.415 349 M N 2.254 121.695 119.600 -0.264 0.000 2.755 349 M HA 0.388 4.868 4.480 -0.000 0.000 0.298 349 M C -0.670 175.732 176.300 0.171 0.000 1.251 349 M CA -0.797 54.503 55.300 -0.001 0.000 0.817 349 M CB 1.510 34.179 32.600 0.115 0.000 1.760 349 M HN 0.481 nan 8.290 nan 0.000 0.473 350 H N 1.071 120.302 119.070 0.269 0.000 2.652 350 H HA 0.180 4.736 4.556 -0.000 0.000 0.349 350 H C -1.698 173.804 175.328 0.289 0.000 1.099 350 H CA -0.761 55.492 56.048 0.340 0.000 1.417 350 H CB 0.598 30.512 29.762 0.254 0.000 1.457 350 H HN 0.272 nan 8.280 nan 0.000 0.568 351 P HA -0.270 nan 4.420 nan 0.000 0.216 351 P C -0.689 176.341 177.300 -0.449 0.000 1.167 351 P CA 1.938 64.848 63.100 -0.318 0.000 0.933 351 P CB 0.256 31.834 31.700 -0.205 0.000 0.793 352 K N -3.649 116.560 120.400 -0.318 0.000 9.263 352 K HA 0.003 4.323 4.320 -0.000 0.000 1.073 352 K C -3.022 173.371 176.600 -0.345 0.000 1.178 352 K CA -0.602 55.339 56.287 -0.576 0.000 0.794 352 K CB -0.916 30.960 32.500 -1.040 0.000 1.341 352 K HN -0.167 nan 8.250 nan 0.000 0.456 353 P HA 0.237 nan 4.420 nan 0.000 0.274 353 P C -0.901 176.322 177.300 -0.129 0.000 1.231 353 P CA -0.441 62.578 63.100 -0.135 0.000 0.790 353 P CB 0.976 32.645 31.700 -0.052 0.000 0.951 354 S N -0.131 115.517 115.700 -0.087 0.000 2.704 354 S HA 0.452 4.922 4.470 -0.000 0.000 0.305 354 S C -0.212 174.362 174.600 -0.044 0.000 1.107 354 S CA -0.890 57.267 58.200 -0.073 0.000 0.993 354 S CB 1.143 64.303 63.200 -0.067 0.000 1.110 354 S HN 0.285 nan 8.310 nan 0.000 0.534 364 I N 2.047 122.600 120.570 -0.028 0.000 2.436 364 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 364 I C 0.400 176.499 176.117 -0.031 0.000 1.083 364 I CA -0.010 61.272 61.300 -0.030 0.000 1.372 364 I CB 0.383 38.367 38.000 -0.028 0.000 1.408 364 I HN 0.154 nan 8.210 nan 0.000 0.516 365 I N 7.954 128.495 120.570 -0.048 0.000 2.306 365 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 365 I C 0.133 176.202 176.117 -0.079 0.000 1.036 365 I CA -0.408 60.859 61.300 -0.055 0.000 1.221 365 I CB 0.736 38.697 38.000 -0.065 0.000 1.385 365 I HN 0.410 nan 8.210 nan 0.000 0.472 366 I N 6.415 126.966 120.570 -0.032 0.000 2.416 366 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 366 I C 0.379 176.467 176.117 -0.047 0.000 1.051 366 I CA 0.226 61.519 61.300 -0.011 0.000 1.375 366 I CB 0.673 38.726 38.000 0.088 0.000 1.407 366 I HN 0.641 nan 8.210 nan 0.000 0.516 367 E N 4.866 125.001 120.200 -0.108 0.000 2.312 367 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 367 E C -0.984 175.644 176.600 0.048 0.000 0.894 367 E CA -0.879 55.484 56.400 -0.062 0.000 0.773 367 E CB 1.821 31.431 29.700 -0.150 0.000 1.241 367 E HN 0.430 nan 8.360 nan 0.000 0.432 368 E N 1.844 122.095 120.200 0.085 0.000 2.373 368 E HA 0.048 4.398 4.350 -0.000 0.000 0.267 368 E C -0.045 176.696 176.600 0.234 0.000 1.032 368 E CA 0.200 56.676 56.400 0.128 0.000 0.889 368 E CB 0.482 30.232 29.700 0.083 0.000 0.984 368 E HN 0.528 nan 8.360 nan 0.000 0.425 369 F N 3.611 123.633 119.950 0.120 0.000 2.146 369 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 369 F C 1.000 176.810 175.800 0.017 0.000 1.096 369 F CA 1.148 59.216 58.000 0.113 0.000 1.275 369 F CB -0.249 38.796 39.000 0.075 0.000 1.008 369 F HN 0.565 nan 8.300 nan 0.000 0.480 370 A N 2.389 125.329 122.820 0.200 0.000 2.589 370 A HA -0.100 4.220 4.320 -0.000 0.000 0.259 370 A C 0.352 177.865 177.584 -0.117 0.000 1.000 370 A CA 0.047 52.128 52.037 0.074 0.000 0.847 370 A CB -0.504 18.546 19.000 0.083 0.000 0.885 370 A HN 0.476 nan 8.150 nan 0.000 0.508 371 R N 2.160 122.494 120.500 -0.277 0.000 2.537 371 R HA 0.103 4.443 4.340 -0.000 0.000 0.280 371 R C 0.546 176.662 176.300 -0.308 0.000 1.058 371 R CA -0.061 55.769 56.100 -0.451 0.000 1.057 371 R CB 0.486 30.280 30.300 -0.842 0.000 0.973 371 R HN 0.887 nan 8.270 nan 0.000 0.438 372 Q N 2.704 122.389 119.800 -0.192 0.000 2.314 372 Q HA 0.053 4.393 4.340 -0.000 0.000 0.258 372 Q C -0.782 175.213 176.000 -0.008 0.000 0.954 372 Q CA 0.014 55.775 55.803 -0.070 0.000 0.890 372 Q CB 0.782 29.493 28.738 -0.045 0.000 1.210 372 Q HN 0.335 nan 8.270 nan 0.000 0.410 373 K N 3.480 123.915 120.400 0.059 0.000 2.234 373 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 373 K C -0.358 176.273 176.600 0.051 0.000 1.039 373 K CA -0.589 55.759 56.287 0.103 0.000 0.928 373 K CB 1.035 33.592 32.500 0.095 0.000 1.039 373 K HN 0.468 nan 8.250 nan 0.000 0.470 374 L N 0.000 121.252 121.223 0.048 0.000 2.949 374 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 374 L CA 0.000 54.856 54.840 0.027 0.000 0.813 374 L CB 0.000 42.072 42.059 0.022 0.000 0.961 374 L HN 0.000 nan 8.230 nan 0.000 0.502