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 1sqf_1_A DATA FIRST_RESID 5 DATA SEQUENCE RNLRSMAAQA VEQVVEQGQS LSNILPPLQQ KVSDKDKALL QELCFGVLRT DATA SEQUENCE LSQLDWLINK LMARPMTGKQ RTVHYLIMVG LYQLLYTRIP PHAALAETVE DATA SEQUENCE GAIAIKRPQL KGLINGVLRQ FQRQQEELLA EFNASDARYL HPSWLLKRLQ DATA SEQUENCE KAYPEQWQSI VEANNQRPPM WLRINRTHHS RDSWLALLDE AGMKGFPHAD DATA SEQUENCE YPDAVRLETP APVHALPGFE DGWVTVQDAS AQGCMTWLAP QNGEHILDLC DATA SEQUENCE AAPGGKTTHI LEVAPEAQVV AVDIDEQRLS RVYDNLKRLG MKATVKQGDG DATA SEQUENCE RYPSQWCGEQ QFDRILLDAP CSATGVIRRH PDIKWLRRDR DIPELAQLQS DATA SEQUENCE EILDAIWPHL KTGGTLVYAT CSVLPEENSL QIKAFLQRTA DAELCETGTP DATA SEQUENCE EQPGKQNLPG AEEGDGFFYA KLIKK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.305 176.300 0.008 0.000 0.893 5 R CA 0.000 56.104 56.100 0.007 0.000 0.921 5 R CB 0.000 30.304 30.300 0.006 0.000 0.687 6 N N 2.043 120.748 118.700 0.008 0.000 2.419 6 N HA 0.252 5.099 4.740 0.178 0.000 0.264 6 N C 0.589 176.104 175.510 0.009 0.000 1.031 6 N CA -0.335 52.720 53.050 0.009 0.000 0.951 6 N CB 1.262 39.754 38.487 0.009 0.000 1.101 6 N HN 0.603 nan 8.380 nan 0.000 0.488 7 L N 3.212 124.441 121.223 0.011 0.000 2.217 7 L HA -0.035 4.412 4.340 0.178 0.000 0.211 7 L C 1.976 178.853 176.870 0.012 0.000 1.107 7 L CA 0.716 55.564 54.840 0.013 0.000 0.783 7 L CB -0.085 41.984 42.059 0.017 0.000 0.919 7 L HN 0.408 nan 8.230 nan 0.000 0.442 8 R N -0.039 120.469 120.500 0.014 0.000 2.092 8 R HA -0.055 4.392 4.340 0.178 0.000 0.231 8 R C 2.499 178.806 176.300 0.012 0.000 1.119 8 R CA 1.333 57.442 56.100 0.016 0.000 0.970 8 R CB -0.691 29.620 30.300 0.018 0.000 0.864 8 R HN 0.244 nan 8.270 nan 0.000 0.440 9 S N 0.324 116.031 115.700 0.011 0.000 2.387 9 S HA -0.074 4.503 4.470 0.178 0.000 0.226 9 S C 1.880 176.482 174.600 0.003 0.000 1.026 9 S CA 1.164 59.370 58.200 0.010 0.000 0.972 9 S CB -0.141 63.065 63.200 0.009 0.000 0.814 9 S HN 0.190 nan 8.310 nan 0.000 0.477 10 M N 1.672 121.272 119.600 0.001 0.000 2.086 10 M HA -0.073 4.514 4.480 0.178 0.000 0.261 10 M C 2.590 178.881 176.300 -0.015 0.000 1.067 10 M CA 1.572 56.869 55.300 -0.006 0.000 1.116 10 M CB -0.647 31.953 32.600 -0.001 0.000 1.348 10 M HN 0.415 nan 8.290 nan 0.000 0.407 11 A N 0.331 123.143 122.820 -0.013 0.000 1.933 11 A HA -0.039 4.388 4.320 0.178 0.000 0.218 11 A C 2.369 179.934 177.584 -0.032 0.000 1.175 11 A CA 1.873 53.892 52.037 -0.029 0.000 0.628 11 A CB -0.932 18.052 19.000 -0.027 0.000 0.814 11 A HN 0.502 nan 8.150 nan 0.000 0.444 12 A N -0.545 122.272 122.820 -0.005 0.000 1.930 12 A HA -0.179 4.248 4.320 0.178 0.000 0.217 12 A C 2.104 179.670 177.584 -0.031 0.000 1.175 12 A CA 1.596 53.646 52.037 0.020 0.000 0.627 12 A CB -0.488 18.547 19.000 0.060 0.000 0.815 12 A HN 0.675 nan 8.150 nan 0.000 0.443 13 Q N -0.452 119.326 119.800 -0.036 0.000 2.083 13 Q HA 0.031 4.478 4.340 0.178 0.000 0.198 13 Q C 2.418 178.362 176.000 -0.093 0.000 0.969 13 Q CA 1.079 56.845 55.803 -0.060 0.000 0.838 13 Q CB -0.429 28.287 28.738 -0.037 0.000 0.900 13 Q HN 0.636 nan 8.270 nan 0.000 0.436 14 A N 0.812 123.584 122.820 -0.080 0.000 1.873 14 A HA -0.207 4.220 4.320 0.178 0.000 0.218 14 A C 2.380 179.883 177.584 -0.135 0.000 1.193 14 A CA 1.911 53.892 52.037 -0.094 0.000 0.629 14 A CB -0.996 17.954 19.000 -0.083 0.000 0.826 14 A HN 0.219 nan 8.150 nan 0.000 0.447 15 V N 0.233 120.053 119.914 -0.157 0.000 2.307 15 V HA -0.240 3.987 4.120 0.178 0.000 0.245 15 V C 2.603 178.478 176.094 -0.365 0.000 1.045 15 V CA 2.193 64.371 62.300 -0.203 0.000 1.024 15 V CB -0.779 30.960 31.823 -0.139 0.000 0.651 15 V HN 0.819 nan 8.190 nan 0.000 0.449 16 E N 0.171 120.042 120.200 -0.547 0.000 2.118 16 E HA -0.302 4.155 4.350 0.178 0.000 0.195 16 E C 2.167 178.526 176.600 -0.401 0.000 0.992 16 E CA 1.700 57.602 56.400 -0.830 0.000 0.804 16 E CB -0.158 29.154 29.700 -0.648 0.000 0.741 16 E HN 0.708 nan 8.360 nan 0.000 0.458 17 Q N 0.194 119.847 119.800 -0.245 0.000 2.112 17 Q HA -0.168 4.279 4.340 0.178 0.000 0.206 17 Q C 2.430 178.355 176.000 -0.125 0.000 0.987 17 Q CA 1.828 57.542 55.803 -0.149 0.000 0.858 17 Q CB -0.103 28.571 28.738 -0.107 0.000 0.905 17 Q HN 0.240 nan 8.270 nan 0.000 0.420 18 V N 0.300 120.132 119.914 -0.135 0.000 2.223 18 V HA -0.236 3.991 4.120 0.178 0.000 0.244 18 V C 2.295 178.363 176.094 -0.042 0.000 1.045 18 V CA 1.709 63.965 62.300 -0.073 0.000 1.000 18 V CB -0.477 31.305 31.823 -0.068 0.000 0.635 18 V HN 0.179 nan 8.190 nan 0.000 0.445 19 V N -0.075 119.787 119.914 -0.086 0.000 2.307 19 V HA -0.165 4.062 4.120 0.178 0.000 0.245 19 V C 2.371 178.462 176.094 -0.004 0.000 1.045 19 V CA 1.863 64.154 62.300 -0.015 0.000 1.024 19 V CB -0.675 31.130 31.823 -0.030 0.000 0.651 19 V HN 0.586 nan 8.190 nan 0.000 0.449 20 E N -0.361 119.796 120.200 -0.071 0.000 2.318 20 E HA -0.068 4.390 4.350 0.178 0.000 0.193 20 E C 1.885 178.471 176.600 -0.023 0.000 0.998 20 E CA 0.565 56.949 56.400 -0.027 0.000 0.859 20 E CB 0.173 29.852 29.700 -0.035 0.000 0.812 20 E HN 0.654 nan 8.360 nan 0.000 0.492 21 Q N -0.849 118.926 119.800 -0.041 0.000 2.214 21 Q HA 0.192 4.639 4.340 0.178 0.000 0.229 21 Q C 0.645 176.635 176.000 -0.016 0.000 0.835 21 Q CA 0.373 56.159 55.803 -0.029 0.000 0.953 21 Q CB 1.416 30.128 28.738 -0.043 0.000 1.131 21 Q HN 0.324 nan 8.270 nan 0.000 0.501 22 G N 1.608 110.403 108.800 -0.007 0.000 2.143 22 G HA2 -0.330 3.737 3.960 0.178 0.000 0.248 22 G HA3 -0.330 3.737 3.960 0.178 0.000 0.248 22 G C -0.036 174.861 174.900 -0.006 0.000 0.991 22 G CA 0.296 45.401 45.100 0.007 0.000 0.689 22 G HN 0.324 nan 8.290 nan 0.000 0.522 23 Q N 0.285 120.072 119.800 -0.022 0.000 2.340 23 Q HA 0.555 5.002 4.340 0.178 0.000 0.249 23 Q C 0.419 176.401 176.000 -0.031 0.000 0.957 23 Q CA -0.071 55.715 55.803 -0.028 0.000 0.882 23 Q CB 0.527 29.242 28.738 -0.039 0.000 1.235 23 Q HN 0.338 nan 8.270 nan 0.000 0.439 24 S N 2.193 117.873 115.700 -0.033 0.000 2.601 24 S HA 0.085 4.662 4.470 0.178 0.000 0.271 24 S C 0.687 175.254 174.600 -0.055 0.000 1.305 24 S CA -0.595 57.581 58.200 -0.041 0.000 1.022 24 S CB 0.983 64.156 63.200 -0.044 0.000 0.940 24 S HN 0.654 nan 8.310 nan 0.000 0.525 25 L N 3.107 124.283 121.223 -0.079 0.000 2.362 25 L HA -0.038 4.409 4.340 0.178 0.000 0.219 25 L C 2.147 178.984 176.870 -0.055 0.000 1.134 25 L CA 1.500 56.267 54.840 -0.121 0.000 0.807 25 L CB -0.754 41.135 42.059 -0.284 0.000 0.927 25 L HN 0.804 nan 8.230 nan 0.000 0.447 26 S N -1.899 113.789 115.700 -0.019 0.000 2.461 26 S HA -0.031 4.546 4.470 0.178 0.000 0.228 26 S C 1.682 176.287 174.600 0.009 0.000 1.005 26 S CA 0.754 58.966 58.200 0.020 0.000 0.942 26 S CB -0.450 62.755 63.200 0.009 0.000 0.776 26 S HN 0.491 nan 8.310 nan 0.000 0.514 27 N N 1.113 119.807 118.700 -0.010 0.000 2.405 27 N HA 0.355 5.202 4.740 0.178 0.000 0.175 27 N C 1.382 176.886 175.510 -0.010 0.000 1.051 27 N CA 0.551 53.596 53.050 -0.008 0.000 0.899 27 N CB -0.131 38.346 38.487 -0.015 0.000 1.000 27 N HN 0.484 nan 8.380 nan 0.000 0.451 28 I N -0.125 120.433 120.570 -0.020 0.000 2.522 28 I HA -0.038 4.239 4.170 0.178 0.000 0.240 28 I C 2.043 178.152 176.117 -0.012 0.000 1.078 28 I CA 0.284 61.569 61.300 -0.025 0.000 1.422 28 I CB -0.118 37.853 38.000 -0.048 0.000 1.188 28 I HN -0.016 nan 8.210 nan 0.000 0.442 29 L N 1.215 122.433 121.223 -0.008 0.000 2.129 29 L HA -0.156 4.291 4.340 0.178 0.000 0.212 29 L C -0.484 176.404 176.870 0.030 0.000 1.087 29 L CA 1.802 56.651 54.840 0.014 0.000 0.757 29 L CB -1.332 40.754 42.059 0.045 0.000 0.896 29 L HN 0.163 nan 8.230 nan 0.000 0.434 30 P HA -0.127 nan 4.420 nan 0.000 0.211 30 P C -1.352 175.963 177.300 0.025 0.000 1.179 30 P CA 1.621 64.741 63.100 0.034 0.000 0.910 30 P CB -1.115 30.605 31.700 0.032 0.000 0.785 31 P HA -0.119 nan 4.420 nan 0.000 0.216 31 P C 1.571 178.878 177.300 0.011 0.000 1.150 31 P CA 1.278 64.386 63.100 0.012 0.000 0.837 31 P CB -0.579 31.125 31.700 0.006 0.000 0.786 32 L N -0.781 120.447 121.223 0.010 0.000 2.093 32 L HA -0.196 4.251 4.340 0.178 0.000 0.208 32 L C 2.485 179.363 176.870 0.014 0.000 1.085 32 L CA 1.507 56.352 54.840 0.008 0.000 0.755 32 L CB -1.025 41.036 42.059 0.004 0.000 0.904 32 L HN 0.062 nan 8.230 nan 0.000 0.435 33 Q N -0.998 118.815 119.800 0.021 0.000 2.297 33 Q HA -0.142 4.305 4.340 0.178 0.000 0.204 33 Q C 2.077 178.090 176.000 0.022 0.000 0.962 33 Q CA 0.866 56.685 55.803 0.026 0.000 0.879 33 Q CB -0.271 28.489 28.738 0.036 0.000 0.947 33 Q HN 0.418 nan 8.270 nan 0.000 0.462 34 Q N 0.311 120.122 119.800 0.019 0.000 2.437 34 Q HA -0.063 4.384 4.340 0.178 0.000 0.210 34 Q C 1.762 177.769 176.000 0.012 0.000 0.972 34 Q CA 1.129 56.942 55.803 0.016 0.000 0.903 34 Q CB -0.189 28.558 28.738 0.015 0.000 0.967 34 Q HN 0.389 nan 8.270 nan 0.000 0.486 35 K N -0.262 120.145 120.400 0.011 0.000 2.404 35 K HA 0.239 4.666 4.320 0.178 0.000 0.194 35 K C 0.702 177.308 176.600 0.009 0.000 1.023 35 K CA 0.585 56.877 56.287 0.009 0.000 1.094 35 K CB 0.251 32.755 32.500 0.007 0.000 0.841 35 K HN 0.557 nan 8.250 nan 0.000 0.523 36 V N -2.206 117.715 119.914 0.011 0.000 3.102 36 V HA 0.673 4.900 4.120 0.178 0.000 0.312 36 V C 0.108 176.209 176.094 0.012 0.000 1.135 36 V CA -1.188 61.118 62.300 0.011 0.000 1.022 36 V CB 1.753 33.584 31.823 0.013 0.000 1.056 36 V HN 0.209 nan 8.190 nan 0.000 0.436 37 S N 0.296 116.002 115.700 0.011 0.000 2.576 37 S HA 0.065 4.643 4.470 0.178 0.000 0.272 37 S C 0.693 175.302 174.600 0.015 0.000 1.352 37 S CA 0.521 58.727 58.200 0.010 0.000 1.021 37 S CB 0.400 63.605 63.200 0.008 0.000 0.887 37 S HN 0.852 nan 8.310 nan 0.000 0.542 38 D N 1.407 121.817 120.400 0.016 0.000 2.133 38 D HA -0.132 4.615 4.640 0.178 0.000 0.192 38 D C 1.822 178.133 176.300 0.019 0.000 1.001 38 D CA 1.706 55.719 54.000 0.022 0.000 0.844 38 D CB -0.193 40.623 40.800 0.025 0.000 0.944 38 D HN 0.680 nan 8.370 nan 0.000 0.447 39 K N 0.187 120.597 120.400 0.015 0.000 2.097 39 K HA -0.098 4.329 4.320 0.178 0.000 0.205 39 K C 1.615 178.226 176.600 0.017 0.000 1.050 39 K CA 0.893 57.189 56.287 0.015 0.000 0.938 39 K CB 0.091 32.598 32.500 0.012 0.000 0.718 39 K HN 0.057 nan 8.250 nan 0.000 0.442 40 D N 1.022 121.432 120.400 0.017 0.000 2.144 40 D HA -0.108 4.639 4.640 0.178 0.000 0.200 40 D C 1.599 177.913 176.300 0.023 0.000 0.978 40 D CA 1.146 55.157 54.000 0.019 0.000 0.833 40 D CB 0.075 40.884 40.800 0.016 0.000 0.961 40 D HN 0.197 nan 8.370 nan 0.000 0.470 41 K N 0.893 121.307 120.400 0.023 0.000 2.002 41 K HA -0.037 4.390 4.320 0.178 0.000 0.209 41 K C 2.223 178.842 176.600 0.031 0.000 1.048 41 K CA 1.235 57.538 56.287 0.028 0.000 0.930 41 K CB -0.172 32.344 32.500 0.027 0.000 0.714 41 K HN 0.010 nan 8.250 nan 0.000 0.438 42 A N 1.943 124.776 122.820 0.023 0.000 1.865 42 A HA -0.191 4.236 4.320 0.178 0.000 0.217 42 A C 2.222 179.827 177.584 0.034 0.000 1.191 42 A CA 1.507 53.555 52.037 0.019 0.000 0.623 42 A CB -0.741 18.264 19.000 0.009 0.000 0.826 42 A HN 0.265 nan 8.150 nan 0.000 0.444 43 L N -0.862 120.382 121.223 0.036 0.000 2.079 43 L HA -0.132 4.315 4.340 0.178 0.000 0.210 43 L C 2.252 179.153 176.870 0.053 0.000 1.081 43 L CA 2.074 56.943 54.840 0.048 0.000 0.752 43 L CB -0.542 41.542 42.059 0.042 0.000 0.896 43 L HN 0.393 nan 8.230 nan 0.000 0.433 44 L N -0.766 120.484 121.223 0.045 0.000 2.056 44 L HA -0.208 4.239 4.340 0.178 0.000 0.207 44 L C 2.536 179.443 176.870 0.063 0.000 1.078 44 L CA 1.842 56.707 54.840 0.041 0.000 0.749 44 L CB -0.649 41.430 42.059 0.034 0.000 0.901 44 L HN 0.417 nan 8.230 nan 0.000 0.433 45 Q N -0.476 119.379 119.800 0.092 0.000 2.061 45 Q HA -0.305 4.142 4.340 0.178 0.000 0.204 45 Q C 2.164 178.277 176.000 0.189 0.000 0.984 45 Q CA 2.262 58.171 55.803 0.176 0.000 0.846 45 Q CB -0.149 28.655 28.738 0.110 0.000 0.902 45 Q HN 0.658 nan 8.270 nan 0.000 0.421 46 E N -0.132 120.128 120.200 0.101 0.000 2.077 46 E HA -0.196 4.261 4.350 0.178 0.000 0.193 46 E C 1.742 178.350 176.600 0.014 0.000 0.989 46 E CA 1.419 57.874 56.400 0.091 0.000 0.800 46 E CB -0.305 29.460 29.700 0.108 0.000 0.746 46 E HN 0.435 nan 8.360 nan 0.000 0.452 47 L N -0.006 121.216 121.223 -0.002 0.000 2.017 47 L HA -0.227 4.220 4.340 0.178 0.000 0.208 47 L C 2.723 179.461 176.870 -0.219 0.000 1.073 47 L CA 1.323 56.086 54.840 -0.128 0.000 0.745 47 L CB -0.735 41.311 42.059 -0.022 0.000 0.894 47 L HN 0.370 nan 8.230 nan 0.000 0.432 48 C N -0.537 118.703 119.300 -0.100 0.000 2.436 48 C HA -0.158 4.409 4.460 0.178 0.000 0.277 48 C C 2.661 177.524 174.990 -0.213 0.000 1.241 48 C CA 0.423 59.349 59.018 -0.155 0.000 1.721 48 C CB -1.021 26.632 27.740 -0.146 0.000 2.043 48 C HN 0.372 nan 8.230 nan 0.000 0.472 49 F N 1.573 121.438 119.950 -0.142 0.000 2.134 49 F HA 0.008 4.642 4.527 0.178 0.000 0.299 49 F C 2.567 178.247 175.800 -0.201 0.000 1.097 49 F CA 1.790 59.719 58.000 -0.117 0.000 1.264 49 F CB -1.032 37.921 39.000 -0.078 0.000 1.001 49 F HN 0.288 nan 8.300 nan 0.000 0.479 50 G N -0.383 108.294 108.800 -0.205 0.000 2.421 50 G HA2 -0.207 3.860 3.960 0.178 0.000 0.216 50 G HA3 -0.207 3.860 3.960 0.178 0.000 0.216 50 G C 1.799 176.305 174.900 -0.656 0.000 1.171 50 G CA 1.195 45.950 45.100 -0.576 0.000 0.775 50 G HN 0.243 nan 8.290 nan 0.000 0.543 51 V N 0.853 120.352 119.914 -0.692 0.000 2.307 51 V HA -0.100 4.127 4.120 0.178 0.000 0.245 51 V C 2.934 178.949 176.094 -0.131 0.000 1.045 51 V CA 1.437 63.528 62.300 -0.348 0.000 1.024 51 V CB -0.413 31.255 31.823 -0.257 0.000 0.651 51 V HN 0.340 nan 8.190 nan 0.000 0.449 52 L N -0.338 120.828 121.223 -0.095 0.000 2.079 52 L HA -0.216 4.231 4.340 0.178 0.000 0.210 52 L C 2.715 179.735 176.870 0.250 0.000 1.081 52 L CA 1.904 56.790 54.840 0.077 0.000 0.752 52 L CB -0.565 41.506 42.059 0.019 0.000 0.896 52 L HN 0.269 nan 8.230 nan 0.000 0.433 53 R N -0.081 120.481 120.500 0.103 0.000 2.090 53 R HA -0.120 4.327 4.340 0.178 0.000 0.228 53 R C 1.678 178.074 176.300 0.160 0.000 1.110 53 R CA 1.745 57.921 56.100 0.126 0.000 0.973 53 R CB -0.011 30.324 30.300 0.058 0.000 0.869 53 R HN 0.436 nan 8.270 nan 0.000 0.440 54 T N -1.886 112.721 114.554 0.088 0.000 3.174 54 T HA 0.083 4.540 4.350 0.178 0.000 0.269 54 T C 1.328 176.083 174.700 0.092 0.000 1.017 54 T CA -0.325 61.833 62.100 0.096 0.000 0.899 54 T CB 0.328 69.187 68.868 -0.016 0.000 1.077 54 T HN 0.128 nan 8.240 nan 0.000 0.552 55 L N 1.660 122.921 121.223 0.063 0.000 2.357 55 L HA -0.077 4.370 4.340 0.178 0.000 0.220 55 L C 2.114 178.858 176.870 -0.210 0.000 1.123 55 L CA 1.352 56.078 54.840 -0.190 0.000 0.782 55 L CB -0.624 41.072 42.059 -0.605 0.000 0.910 55 L HN 0.333 nan 8.230 nan 0.000 0.442 56 S N -1.699 114.003 115.700 0.004 0.000 2.398 56 S HA -0.094 4.483 4.470 0.178 0.000 0.220 56 S C 1.759 176.457 174.600 0.164 0.000 1.046 56 S CA 0.639 58.918 58.200 0.132 0.000 0.953 56 S CB -0.098 63.321 63.200 0.365 0.000 0.856 56 S HN 0.529 nan 8.310 nan 0.000 0.506 57 Q N 0.733 120.564 119.800 0.051 0.000 2.124 57 Q HA -0.028 4.419 4.340 0.178 0.000 0.202 57 Q C 1.851 177.815 176.000 -0.060 0.000 0.977 57 Q CA 1.028 56.657 55.803 -0.290 0.000 0.850 57 Q CB -0.222 28.152 28.738 -0.606 0.000 0.901 57 Q HN 0.477 nan 8.270 nan 0.000 0.429 58 L N 0.034 121.236 121.223 -0.036 0.000 2.376 58 L HA -0.120 4.327 4.340 0.178 0.000 0.219 58 L C 1.748 178.571 176.870 -0.078 0.000 1.133 58 L CA 0.703 55.496 54.840 -0.077 0.000 0.816 58 L CB -0.273 41.724 42.059 -0.104 0.000 0.933 58 L HN 0.238 nan 8.230 nan 0.000 0.449 59 D N -0.260 120.132 120.400 -0.012 0.000 2.146 59 D HA -0.228 4.519 4.640 0.178 0.000 0.209 59 D C 1.979 178.350 176.300 0.118 0.000 0.973 59 D CA 0.789 54.808 54.000 0.032 0.000 0.860 59 D CB -0.172 40.646 40.800 0.030 0.000 1.015 59 D HN 0.249 nan 8.370 nan 0.000 0.465 60 W N 0.744 122.062 121.300 0.030 0.000 2.359 60 W HA -0.130 4.635 4.660 0.175 0.000 0.275 60 W C 1.495 178.047 176.519 0.056 0.000 1.217 60 W CA 1.173 58.574 57.345 0.094 0.000 1.196 60 W CB 0.012 29.620 29.460 0.247 0.000 1.129 60 W HN 0.074 nan 8.180 nan 0.000 0.566 61 L N -0.682 120.691 121.223 0.251 0.000 2.102 61 L HA -0.178 4.269 4.340 0.178 0.000 0.202 61 L C 2.372 179.210 176.870 -0.053 0.000 1.076 61 L CA 0.258 55.164 54.840 0.110 0.000 0.761 61 L CB -0.972 41.150 42.059 0.105 0.000 0.921 61 L HN -0.110 nan 8.230 nan 0.000 0.444 62 I N 0.849 121.382 120.570 -0.062 0.000 2.113 62 I HA -0.356 3.921 4.170 0.178 0.000 0.242 62 I C 2.286 178.355 176.117 -0.079 0.000 1.064 62 I CA 1.594 62.852 61.300 -0.069 0.000 1.320 62 I CB -1.325 36.646 38.000 -0.047 0.000 1.028 62 I HN 0.365 nan 8.210 nan 0.000 0.406 63 N N 0.964 119.599 118.700 -0.110 0.000 2.223 63 N HA -0.173 4.674 4.740 0.178 0.000 0.185 63 N C 1.870 177.255 175.510 -0.209 0.000 1.016 63 N CA 1.973 54.935 53.050 -0.145 0.000 0.863 63 N CB -0.267 38.125 38.487 -0.160 0.000 0.983 63 N HN 0.543 nan 8.380 nan 0.000 0.429 64 K N 0.565 120.782 120.400 -0.305 0.000 2.228 64 K HA 0.079 4.506 4.320 0.178 0.000 0.202 64 K C 1.947 178.467 176.600 -0.134 0.000 1.051 64 K CA 0.540 56.651 56.287 -0.293 0.000 0.960 64 K CB -0.313 nan 32.500 nan 0.000 0.743 64 K HN -0.026 nan 8.250 nan 0.000 0.458 65 L N -0.607 120.567 121.223 -0.082 0.000 2.168 65 L HA 0.361 4.808 4.340 0.178 0.000 0.203 65 L C 0.998 177.852 176.870 -0.027 0.000 1.078 65 L CA 1.017 55.845 54.840 -0.020 0.000 0.780 65 L CB -0.475 41.603 42.059 0.032 0.000 0.939 65 L HN 0.383 nan 8.230 nan 0.000 0.451 66 M N -1.042 118.534 119.600 -0.040 0.000 2.066 66 M HA 0.327 4.914 4.480 0.178 0.000 0.340 66 M C 1.205 177.481 176.300 -0.040 0.000 1.053 66 M CA -0.308 54.974 55.300 -0.031 0.000 0.983 66 M CB 1.884 34.472 32.600 -0.021 0.000 1.520 66 M HN 0.035 nan 8.290 nan 0.000 0.428 67 A N 3.816 126.615 122.820 -0.034 0.000 1.892 67 A HA -0.093 4.334 4.320 0.178 0.000 0.218 67 A C 1.066 178.631 177.584 -0.032 0.000 1.188 67 A CA 1.594 53.610 52.037 -0.034 0.000 0.631 67 A CB -0.053 18.932 19.000 -0.025 0.000 0.822 67 A HN 0.763 nan 8.150 nan 0.000 0.447 68 R N -0.043 120.442 120.500 -0.026 0.000 2.352 68 R HA 0.354 4.801 4.340 0.178 0.000 0.304 68 R C -2.898 173.386 176.300 -0.026 0.000 1.104 68 R CA -1.907 54.177 56.100 -0.027 0.000 0.991 68 R CB 1.139 31.426 30.300 -0.022 0.000 1.140 68 R HN 0.223 nan 8.270 nan 0.000 0.540 69 P HA 0.002 nan 4.420 nan 0.000 0.269 69 P C -0.337 176.940 177.300 -0.039 0.000 1.217 69 P CA -0.099 62.987 63.100 -0.023 0.000 0.783 69 P CB 0.611 32.287 31.700 -0.040 0.000 0.898 70 M N 1.773 121.369 119.600 -0.007 0.000 2.227 70 M HA 0.183 4.770 4.480 0.178 0.000 0.349 70 M C 0.691 176.945 176.300 -0.077 0.000 1.443 70 M CA 0.506 55.798 55.300 -0.013 0.000 1.110 70 M CB -0.930 31.692 32.600 0.036 0.000 1.773 70 M HN 0.442 nan 8.290 nan 0.000 0.463 71 T N -0.415 114.102 114.554 -0.061 0.000 2.858 71 T HA 0.870 5.327 4.350 0.178 0.000 0.285 71 T C 0.759 175.443 174.700 -0.027 0.000 1.052 71 T CA -0.087 61.970 62.100 -0.072 0.000 1.009 71 T CB 1.745 70.567 68.868 -0.076 0.000 1.241 71 T HN 0.921 nan 8.240 nan 0.000 0.542 72 G N 1.311 110.099 108.800 -0.020 0.000 2.629 72 G HA2 -0.377 3.690 3.960 0.178 0.000 0.313 72 G HA3 -0.377 3.690 3.960 0.178 0.000 0.313 72 G C 0.869 175.774 174.900 0.008 0.000 1.217 72 G CA 0.884 45.981 45.100 -0.005 0.000 0.994 72 G HN 0.955 nan 8.290 nan 0.000 0.549 73 K N 0.856 121.261 120.400 0.007 0.000 2.147 73 K HA -0.053 4.374 4.320 0.178 0.000 0.205 73 K C 1.756 178.369 176.600 0.022 0.000 1.049 73 K CA 1.629 57.924 56.287 0.013 0.000 0.936 73 K CB -0.120 32.385 32.500 0.009 0.000 0.722 73 K HN 0.498 nan 8.250 nan 0.000 0.446 74 Q N 0.532 120.345 119.800 0.022 0.000 2.286 74 Q HA 0.087 4.534 4.340 0.178 0.000 0.281 74 Q C 0.813 176.847 176.000 0.057 0.000 0.897 74 Q CA 0.122 55.945 55.803 0.034 0.000 1.023 74 Q CB 0.877 29.630 28.738 0.024 0.000 1.151 74 Q HN 0.076 nan 8.270 nan 0.000 0.445 75 R N 0.937 121.481 120.500 0.074 0.000 2.093 75 R HA -0.002 4.445 4.340 0.178 0.000 0.224 75 R C 1.591 178.055 176.300 0.275 0.000 1.101 75 R CA 1.657 57.838 56.100 0.134 0.000 0.979 75 R CB -0.380 29.995 30.300 0.125 0.000 0.877 75 R HN 0.172 nan 8.270 nan 0.000 0.441 76 T N -0.036 114.646 114.554 0.214 0.000 2.803 76 T HA -0.120 4.337 4.350 0.178 0.000 0.269 76 T C 1.681 176.490 174.700 0.181 0.000 1.052 76 T CA 1.521 63.762 62.100 0.234 0.000 1.136 76 T CB -0.239 68.696 68.868 0.112 0.000 0.864 76 T HN 0.023 nan 8.240 nan 0.000 0.467 77 V N 1.061 121.044 119.914 0.116 0.000 2.594 77 V HA -0.196 4.031 4.120 0.178 0.000 0.253 77 V C 2.218 178.332 176.094 0.034 0.000 1.069 77 V CA 1.864 64.202 62.300 0.063 0.000 1.082 77 V CB -0.756 31.094 31.823 0.045 0.000 0.680 77 V HN 0.583 nan 8.190 nan 0.000 0.469 78 H N -0.306 118.723 119.070 -0.068 0.000 2.319 78 H HA -0.207 4.455 4.556 0.177 0.000 0.299 78 H C 2.074 177.187 175.328 -0.359 0.000 1.092 78 H CA 2.249 58.155 56.048 -0.237 0.000 1.302 78 H CB -0.314 29.257 29.762 -0.319 0.000 1.373 78 H HN 0.473 nan 8.280 nan 0.000 0.497 79 Y N -0.865 119.390 120.300 -0.077 0.000 2.314 79 Y HA -0.080 4.576 4.550 0.176 0.000 0.293 79 Y C 2.392 178.221 175.900 -0.119 0.000 1.129 79 Y CA 0.850 58.866 58.100 -0.139 0.000 1.201 79 Y CB -0.331 38.098 38.460 -0.052 0.000 0.999 79 Y HN 0.264 nan 8.280 nan 0.000 0.541 80 L N 0.180 121.428 121.223 0.041 0.000 2.027 80 L HA -0.163 4.284 4.340 0.178 0.000 0.206 80 L C 2.021 178.865 176.870 -0.044 0.000 1.074 80 L CA 1.648 56.494 54.840 0.010 0.000 0.745 80 L CB -0.896 41.175 42.059 0.020 0.000 0.898 80 L HN 0.211 nan 8.230 nan 0.000 0.433 81 I N -1.056 119.460 120.570 -0.089 0.000 2.361 81 I HA -0.345 3.932 4.170 0.178 0.000 0.251 81 I C 2.402 178.419 176.117 -0.166 0.000 1.133 81 I CA 1.430 62.660 61.300 -0.117 0.000 1.413 81 I CB -0.178 37.741 38.000 -0.134 0.000 1.073 81 I HN 0.322 nan 8.210 nan 0.000 0.424 82 M N -0.700 118.755 119.600 -0.242 0.000 2.175 82 M HA -0.145 4.442 4.480 0.178 0.000 0.264 82 M C 2.379 178.630 176.300 -0.083 0.000 1.063 82 M CA 1.242 56.405 55.300 -0.228 0.000 1.119 82 M CB -0.339 32.060 32.600 -0.334 0.000 1.377 82 M HN 0.093 nan 8.290 nan 0.000 0.415 83 V N 0.596 120.485 119.914 -0.042 0.000 2.343 83 V HA -0.203 4.024 4.120 0.178 0.000 0.247 83 V C 2.623 178.746 176.094 0.048 0.000 1.051 83 V CA 2.241 64.554 62.300 0.020 0.000 1.036 83 V CB -1.548 30.284 31.823 0.014 0.000 0.654 83 V HN 0.615 nan 8.190 nan 0.000 0.451 84 G N -0.163 108.635 108.800 -0.003 0.000 2.446 84 G HA2 -0.243 3.824 3.960 0.178 0.000 0.217 84 G HA3 -0.243 3.824 3.960 0.178 0.000 0.217 84 G C 1.580 176.452 174.900 -0.047 0.000 1.168 84 G CA 1.149 46.243 45.100 -0.011 0.000 0.771 84 G HN 0.476 nan 8.290 nan 0.000 0.551 85 L N -1.059 120.084 121.223 -0.133 0.000 2.046 85 L HA -0.086 4.361 4.340 0.178 0.000 0.208 85 L C 2.579 179.377 176.870 -0.120 0.000 1.077 85 L CA 1.320 55.987 54.840 -0.289 0.000 0.747 85 L CB -0.555 41.260 42.059 -0.407 0.000 0.896 85 L HN 0.299 nan 8.230 nan 0.000 0.432 86 Y N 0.803 121.057 120.300 -0.076 0.000 2.207 86 Y HA -0.319 4.338 4.550 0.178 0.000 0.287 86 Y C 2.639 178.598 175.900 0.098 0.000 1.156 86 Y CA 1.778 59.918 58.100 0.068 0.000 1.182 86 Y CB -0.123 38.359 38.460 0.036 0.000 0.979 86 Y HN 0.210 nan 8.280 nan 0.000 0.521 87 Q N -0.316 119.532 119.800 0.080 0.000 2.083 87 Q HA -0.113 4.334 4.340 0.178 0.000 0.198 87 Q C 2.261 178.235 176.000 -0.042 0.000 0.969 87 Q CA 1.566 57.383 55.803 0.023 0.000 0.838 87 Q CB -0.146 28.635 28.738 0.070 0.000 0.900 87 Q HN 0.496 nan 8.270 nan 0.000 0.436 88 L N 0.194 121.405 121.223 -0.020 0.000 2.201 88 L HA -0.155 4.292 4.340 0.178 0.000 0.212 88 L C 2.098 178.974 176.870 0.010 0.000 1.105 88 L CA 0.788 55.653 54.840 0.042 0.000 0.775 88 L CB -0.169 41.994 42.059 0.173 0.000 0.913 88 L HN 0.300 nan 8.230 nan 0.000 0.440 89 L N -2.102 119.050 121.223 -0.119 0.000 2.221 89 L HA -0.082 4.365 4.340 0.178 0.000 0.202 89 L C 1.183 177.716 176.870 -0.561 0.000 1.074 89 L CA 0.885 55.539 54.840 -0.309 0.000 0.795 89 L CB 0.185 41.987 42.059 -0.428 0.000 0.960 89 L HN 0.211 nan 8.230 nan 0.000 0.458 90 Y N -1.100 118.954 120.300 -0.411 0.000 2.641 90 Y HA 0.155 4.812 4.550 0.179 0.000 0.248 90 Y C 0.726 176.439 175.900 -0.311 0.000 1.170 90 Y CA -0.457 57.378 58.100 -0.442 0.000 1.201 90 Y CB 0.627 38.577 38.460 -0.849 0.000 1.232 90 Y HN 0.024 nan 8.280 nan 0.000 0.537 91 T N -3.145 111.342 114.554 -0.111 0.000 2.838 91 T HA 0.576 5.033 4.350 0.178 0.000 0.292 91 T C -0.252 174.434 174.700 -0.024 0.000 1.113 91 T CA -1.042 61.041 62.100 -0.028 0.000 1.008 91 T CB 2.270 71.145 68.868 0.012 0.000 1.259 91 T HN -0.007 nan 8.240 nan 0.000 0.520 92 R N 0.622 121.120 120.500 -0.004 0.000 2.997 92 R HA 0.486 4.933 4.340 0.178 0.000 0.358 92 R C -0.220 176.077 176.300 -0.006 0.000 1.191 92 R CA -0.398 55.699 56.100 -0.005 0.000 1.113 92 R CB -0.480 29.820 30.300 0.000 0.000 1.433 92 R HN 0.620 nan 8.270 nan 0.000 0.584 93 I N 2.041 122.605 120.570 -0.011 0.000 2.618 93 I HA 0.109 4.386 4.170 0.178 0.000 0.284 93 I C -1.715 174.365 176.117 -0.061 0.000 1.146 93 I CA -1.852 59.429 61.300 -0.032 0.000 1.425 93 I CB 0.613 38.601 38.000 -0.021 0.000 1.383 93 I HN -0.050 nan 8.210 nan 0.000 0.562 94 P HA -0.036 nan 4.420 nan 0.000 0.257 94 P C -1.992 175.158 177.300 -0.250 0.000 1.162 94 P CA -0.623 62.361 63.100 -0.193 0.000 0.762 94 P CB -0.030 31.392 31.700 -0.462 0.000 0.753 95 P HA -0.204 nan 4.420 nan 0.000 0.216 95 P C 1.348 178.671 177.300 0.039 0.000 1.150 95 P CA 1.595 64.717 63.100 0.037 0.000 0.837 95 P CB -0.433 31.331 31.700 0.106 0.000 0.786 96 H N -0.523 118.558 119.070 0.018 0.000 2.421 96 H HA 0.100 4.763 4.556 0.179 0.000 0.298 96 H C 1.733 177.072 175.328 0.019 0.000 1.087 96 H CA 1.482 57.541 56.048 0.017 0.000 1.330 96 H CB -1.363 28.407 29.762 0.013 0.000 1.388 96 H HN 0.058 nan 8.280 nan 0.000 0.526 97 A N 1.831 124.364 122.820 -0.478 0.000 1.872 97 A HA 0.133 4.560 4.320 0.178 0.000 0.214 97 A C 2.803 180.322 177.584 -0.108 0.000 1.187 97 A CA 1.736 53.619 52.037 -0.257 0.000 0.614 97 A CB -0.983 17.838 19.000 -0.300 0.000 0.826 97 A HN 0.541 nan 8.150 nan 0.000 0.442 98 A N -0.555 122.210 122.820 -0.091 0.000 1.902 98 A HA -0.026 4.402 4.320 0.178 0.000 0.217 98 A C 2.049 179.634 177.584 0.001 0.000 1.181 98 A CA 1.720 53.743 52.037 -0.024 0.000 0.623 98 A CB -0.598 18.398 19.000 -0.007 0.000 0.818 98 A HN 0.387 nan 8.150 nan 0.000 0.443 99 L N -0.323 120.909 121.223 0.014 0.000 1.989 99 L HA -0.169 4.278 4.340 0.178 0.000 0.211 99 L C 3.031 179.916 176.870 0.025 0.000 1.071 99 L CA 2.118 56.977 54.840 0.031 0.000 0.749 99 L CB -0.985 41.106 42.059 0.054 0.000 0.890 99 L HN 0.400 nan 8.230 nan 0.000 0.431 100 A N -1.144 121.690 122.820 0.023 0.000 1.883 100 A HA -0.188 4.239 4.320 0.178 0.000 0.217 100 A C 2.212 179.804 177.584 0.014 0.000 1.186 100 A CA 1.637 53.689 52.037 0.024 0.000 0.624 100 A CB -0.438 18.580 19.000 0.030 0.000 0.822 100 A HN 0.424 nan 8.150 nan 0.000 0.444 101 E N -0.531 119.672 120.200 0.006 0.000 2.152 101 E HA -0.083 4.374 4.350 0.178 0.000 0.192 101 E C 2.129 178.736 176.600 0.011 0.000 0.983 101 E CA 1.508 57.912 56.400 0.007 0.000 0.818 101 E CB -0.665 29.036 29.700 0.003 0.000 0.758 101 E HN 0.611 nan 8.360 nan 0.000 0.467 102 T N 1.060 115.621 114.554 0.012 0.000 2.777 102 T HA -0.072 4.385 4.350 0.178 0.000 0.266 102 T C 2.167 176.874 174.700 0.012 0.000 1.040 102 T CA 1.030 63.137 62.100 0.012 0.000 1.141 102 T CB -0.172 68.703 68.868 0.011 0.000 0.868 102 T HN -0.038 nan 8.240 nan 0.000 0.444 103 V N 1.361 121.283 119.914 0.014 0.000 2.343 103 V HA -0.111 4.116 4.120 0.178 0.000 0.247 103 V C 2.610 178.712 176.094 0.014 0.000 1.051 103 V CA 1.613 63.922 62.300 0.014 0.000 1.036 103 V CB -0.534 31.299 31.823 0.018 0.000 0.654 103 V HN 0.326 nan 8.190 nan 0.000 0.451 104 E N 0.755 120.964 120.200 0.014 0.000 2.268 104 E HA -0.083 4.374 4.350 0.178 0.000 0.195 104 E C 2.172 178.779 176.600 0.012 0.000 0.995 104 E CA 0.953 57.361 56.400 0.013 0.000 0.836 104 E CB -0.713 28.994 29.700 0.013 0.000 0.763 104 E HN 0.542 nan 8.360 nan 0.000 0.491 105 G N -0.051 108.756 108.800 0.012 0.000 2.535 105 G HA2 -0.182 3.885 3.960 0.178 0.000 0.218 105 G HA3 -0.182 3.885 3.960 0.178 0.000 0.218 105 G C 1.486 176.394 174.900 0.014 0.000 1.122 105 G CA 0.677 45.784 45.100 0.013 0.000 0.769 105 G HN 0.365 nan 8.290 nan 0.000 0.549 106 A N 0.688 123.516 122.820 0.013 0.000 2.121 106 A HA 0.110 4.537 4.320 0.178 0.000 0.218 106 A C 2.200 179.792 177.584 0.013 0.000 1.154 106 A CA 1.315 53.361 52.037 0.014 0.000 0.679 106 A CB -0.208 18.800 19.000 0.014 0.000 0.795 106 A HN 0.681 nan 8.150 nan 0.000 0.458 107 I N -2.247 118.330 120.570 0.012 0.000 2.480 107 I HA 0.172 4.449 4.170 0.178 0.000 0.251 107 I C 2.110 178.232 176.117 0.010 0.000 1.124 107 I CA 1.513 62.820 61.300 0.010 0.000 1.444 107 I CB -0.239 37.767 38.000 0.009 0.000 1.098 107 I HN 0.083 nan 8.210 nan 0.000 0.428 108 A N 1.756 124.582 122.820 0.010 0.000 2.066 108 A HA 0.082 4.509 4.320 0.178 0.000 0.218 108 A C 2.162 179.752 177.584 0.010 0.000 1.157 108 A CA 1.313 53.356 52.037 0.009 0.000 0.670 108 A CB -1.084 17.921 19.000 0.008 0.000 0.804 108 A HN 0.711 nan 8.150 nan 0.000 0.453 109 I N -4.160 116.418 120.570 0.013 0.000 3.749 109 I HA 0.291 4.568 4.170 0.178 0.000 0.314 109 I C -0.003 176.123 176.117 0.015 0.000 1.278 109 I CA -0.118 61.192 61.300 0.016 0.000 1.158 109 I CB -0.475 37.540 38.000 0.025 0.000 1.018 109 I HN 0.008 nan 8.210 nan 0.000 0.435 110 K N 2.083 122.490 120.400 0.012 0.000 3.156 110 K HA -0.148 4.279 4.320 0.178 0.000 0.266 110 K C -0.463 176.144 176.600 0.012 0.000 0.966 110 K CA 0.609 56.903 56.287 0.011 0.000 0.719 110 K CB -0.862 31.644 32.500 0.009 0.000 1.333 110 K HN 0.558 nan 8.250 nan 0.000 0.468 111 R N -1.683 118.825 120.500 0.013 0.000 2.638 111 R HA 0.126 4.573 4.340 0.178 0.000 0.269 111 R C -2.338 173.970 176.300 0.012 0.000 1.393 111 R CA -1.234 54.875 56.100 0.014 0.000 1.531 111 R CB 0.632 30.943 30.300 0.017 0.000 1.327 111 R HN 0.026 nan 8.270 nan 0.000 0.709 112 P HA -0.175 nan 4.420 nan 0.000 0.222 112 P C 1.362 178.667 177.300 0.010 0.000 1.147 112 P CA 0.992 64.098 63.100 0.010 0.000 0.790 112 P CB 0.316 32.021 31.700 0.009 0.000 0.780 113 Q N -0.427 119.378 119.800 0.009 0.000 2.437 113 Q HA -0.074 4.374 4.340 0.178 0.000 0.210 113 Q C 1.076 177.081 176.000 0.009 0.000 0.972 113 Q CA 1.057 56.865 55.803 0.008 0.000 0.903 113 Q CB -0.711 28.032 28.738 0.007 0.000 0.967 113 Q HN 0.225 nan 8.270 nan 0.000 0.486 114 L N 0.994 122.223 121.223 0.010 0.000 2.685 114 L HA 0.200 4.647 4.340 0.178 0.000 0.233 114 L C 1.643 178.519 176.870 0.010 0.000 1.173 114 L CA 0.362 55.208 54.840 0.010 0.000 0.961 114 L CB -0.260 41.806 42.059 0.012 0.000 1.217 114 L HN 0.182 nan 8.230 nan 0.000 0.478 115 K N 0.235 120.642 120.400 0.011 0.000 2.057 115 K HA -0.110 4.317 4.320 0.178 0.000 0.207 115 K C 2.031 178.638 176.600 0.012 0.000 1.049 115 K CA 1.392 57.686 56.287 0.012 0.000 0.931 115 K CB -0.028 32.479 32.500 0.012 0.000 0.714 115 K HN 0.401 nan 8.250 nan 0.000 0.440 116 G N 1.469 110.276 108.800 0.011 0.000 2.408 116 G HA2 -0.225 3.842 3.960 0.178 0.000 0.217 116 G HA3 -0.225 3.842 3.960 0.178 0.000 0.217 116 G C 1.479 176.386 174.900 0.011 0.000 1.150 116 G CA 0.328 45.434 45.100 0.011 0.000 0.776 116 G HN 0.172 nan 8.290 nan 0.000 0.542 117 L N 0.202 121.431 121.223 0.009 0.000 2.027 117 L HA 0.048 4.495 4.340 0.178 0.000 0.206 117 L C 2.762 179.637 176.870 0.008 0.000 1.074 117 L CA 1.174 56.019 54.840 0.008 0.000 0.745 117 L CB -0.217 41.846 42.059 0.007 0.000 0.898 117 L HN 0.218 nan 8.230 nan 0.000 0.433 118 I N 0.218 120.792 120.570 0.007 0.000 2.118 118 I HA -0.384 3.893 4.170 0.178 0.000 0.241 118 I C 2.333 178.458 176.117 0.012 0.000 1.070 118 I CA 1.856 63.158 61.300 0.005 0.000 1.327 118 I CB -0.646 37.357 38.000 0.005 0.000 1.034 118 I HN 0.426 nan 8.210 nan 0.000 0.405 119 N N 1.133 119.843 118.700 0.017 0.000 2.043 119 N HA -0.160 4.687 4.740 0.178 0.000 0.193 119 N C 1.929 177.456 175.510 0.028 0.000 1.037 119 N CA 1.975 55.039 53.050 0.024 0.000 0.851 119 N CB -0.666 37.835 38.487 0.023 0.000 1.027 119 N HN 0.336 nan 8.380 nan 0.000 0.422 120 G N 0.057 108.870 108.800 0.022 0.000 2.476 120 G HA2 -0.238 3.829 3.960 0.178 0.000 0.218 120 G HA3 -0.238 3.829 3.960 0.178 0.000 0.218 120 G C 1.632 176.550 174.900 0.030 0.000 1.164 120 G CA 1.365 46.478 45.100 0.022 0.000 0.768 120 G HN 0.271 nan 8.290 nan 0.000 0.560 121 V N 0.886 120.816 119.914 0.025 0.000 2.307 121 V HA -0.098 4.129 4.120 0.178 0.000 0.245 121 V C 2.932 179.067 176.094 0.069 0.000 1.045 121 V CA 1.456 63.775 62.300 0.033 0.000 1.024 121 V CB -0.478 31.349 31.823 0.008 0.000 0.651 121 V HN 0.348 nan 8.190 nan 0.000 0.449 122 L N -0.579 120.679 121.223 0.058 0.000 2.012 122 L HA -0.238 4.209 4.340 0.178 0.000 0.210 122 L C 2.782 179.743 176.870 0.152 0.000 1.073 122 L CA 1.881 56.780 54.840 0.098 0.000 0.748 122 L CB -0.581 41.513 42.059 0.057 0.000 0.891 122 L HN 0.230 nan 8.230 nan 0.000 0.431 123 R N -0.565 119.990 120.500 0.091 0.000 2.092 123 R HA -0.187 4.260 4.340 0.178 0.000 0.231 123 R C 2.349 178.685 176.300 0.060 0.000 1.119 123 R CA 1.206 57.349 56.100 0.071 0.000 0.970 123 R CB -0.180 30.145 30.300 0.043 0.000 0.864 123 R HN 0.378 nan 8.270 nan 0.000 0.440 124 Q N -0.197 119.642 119.800 0.065 0.000 2.135 124 Q HA -0.221 4.226 4.340 0.178 0.000 0.204 124 Q C 1.778 177.821 176.000 0.071 0.000 0.981 124 Q CA 1.726 57.559 55.803 0.051 0.000 0.856 124 Q CB -0.118 28.649 28.738 0.049 0.000 0.902 124 Q HN 0.382 nan 8.270 nan 0.000 0.425 125 F N 0.889 120.832 119.950 -0.011 0.000 2.146 125 F HA -0.172 4.462 4.527 0.179 0.000 0.298 125 F C 2.039 177.835 175.800 -0.006 0.000 1.096 125 F CA 1.502 59.497 58.000 -0.009 0.000 1.275 125 F CB -0.016 38.977 39.000 -0.012 0.000 1.008 125 F HN 0.091 nan 8.300 nan 0.000 0.480 126 Q N 0.004 119.754 119.800 -0.084 0.000 2.226 126 Q HA -0.173 4.274 4.340 0.178 0.000 0.204 126 Q C 2.273 178.135 176.000 -0.230 0.000 0.975 126 Q CA 1.360 57.030 55.803 -0.222 0.000 0.866 126 Q CB -0.131 28.590 28.738 -0.027 0.000 0.915 126 Q HN 0.483 nan 8.270 nan 0.000 0.440 127 R N 0.069 120.487 120.500 -0.136 0.000 2.066 127 R HA -0.028 4.419 4.340 0.178 0.000 0.224 127 R C 1.441 177.666 176.300 -0.125 0.000 1.122 127 R CA 1.007 57.048 56.100 -0.098 0.000 0.974 127 R CB 0.189 30.464 30.300 -0.042 0.000 0.871 127 R HN 0.255 nan 8.270 nan 0.000 0.435 128 Q N 0.165 119.886 119.800 -0.131 0.000 2.247 128 Q HA -0.033 4.414 4.340 0.178 0.000 0.204 128 Q C 1.336 177.227 176.000 -0.181 0.000 0.872 128 Q CA -0.182 55.560 55.803 -0.101 0.000 0.951 128 Q CB 0.927 29.652 28.738 -0.022 0.000 1.099 128 Q HN 0.199 nan 8.270 nan 0.000 0.501 129 Q N 1.361 120.850 119.800 -0.519 0.000 2.173 129 Q HA -0.279 4.168 4.340 0.178 0.000 0.208 129 Q C 1.509 177.366 176.000 -0.239 0.000 0.989 129 Q CA 2.146 57.441 55.803 -0.847 0.000 0.872 129 Q CB -0.413 27.363 28.738 -1.603 0.000 0.909 129 Q HN 0.524 nan 8.270 nan 0.000 0.420 130 E N 0.824 120.919 120.200 -0.175 0.000 2.015 130 E HA -0.201 4.256 4.350 0.178 0.000 0.191 130 E C 1.948 178.567 176.600 0.033 0.000 0.991 130 E CA 1.271 57.634 56.400 -0.062 0.000 0.802 130 E CB -0.056 29.605 29.700 -0.065 0.000 0.759 130 E HN 0.621 nan 8.360 nan 0.000 0.447 131 E N 0.912 121.136 120.200 0.040 0.000 2.150 131 E HA -0.202 4.255 4.350 0.178 0.000 0.193 131 E C 2.338 179.079 176.600 0.234 0.000 0.985 131 E CA 0.897 57.359 56.400 0.103 0.000 0.814 131 E CB -0.463 29.275 29.700 0.063 0.000 0.752 131 E HN 0.397 nan 8.360 nan 0.000 0.466 132 L N 0.954 122.326 121.223 0.248 0.000 2.056 132 L HA -0.133 4.315 4.340 0.178 0.000 0.207 132 L C 2.867 180.287 176.870 0.916 0.000 1.078 132 L CA 1.065 56.199 54.840 0.490 0.000 0.749 132 L CB -0.866 41.377 42.059 0.306 0.000 0.901 132 L HN 0.142 nan 8.230 nan 0.000 0.433 133 L N 0.266 121.764 121.223 0.458 0.000 1.963 133 L HA -0.205 4.242 4.340 0.178 0.000 0.220 133 L C 2.673 179.646 176.870 0.172 0.000 1.076 133 L CA 2.350 57.349 54.840 0.266 0.000 0.772 133 L CB -1.273 40.864 42.059 0.130 0.000 0.892 133 L HN 0.057 nan 8.230 nan 0.000 0.435 134 A N -0.596 122.320 122.820 0.159 0.000 1.908 134 A HA -0.282 4.145 4.320 0.178 0.000 0.218 134 A C 2.389 179.994 177.584 0.035 0.000 1.181 134 A CA 1.947 54.030 52.037 0.077 0.000 0.627 134 A CB -1.008 18.034 19.000 0.070 0.000 0.818 134 A HN 0.761 nan 8.150 nan 0.000 0.445 135 E N -1.354 118.969 120.200 0.206 0.000 2.153 135 E HA -0.204 4.253 4.350 0.178 0.000 0.194 135 E C 1.713 178.279 176.600 -0.056 0.000 0.988 135 E CA 1.275 57.859 56.400 0.306 0.000 0.811 135 E CB -0.270 29.866 29.700 0.725 0.000 0.746 135 E HN 0.618 nan 8.360 nan 0.000 0.466 136 F N 1.917 121.163 119.950 -1.173 0.000 2.102 136 F HA -0.141 4.492 4.527 0.176 0.000 0.298 136 F C 1.892 177.197 175.800 -0.827 0.000 1.105 136 F CA 1.565 58.342 58.000 -2.038 0.000 1.239 136 F CB -0.364 37.476 39.000 -1.932 0.000 0.991 136 F HN -0.000 nan 8.300 nan 0.000 0.474 137 N N 0.134 118.361 118.700 -0.789 0.000 2.461 137 N HA 0.040 4.887 4.740 0.178 0.000 0.188 137 N C 1.471 176.696 175.510 -0.476 0.000 1.134 137 N CA 0.693 53.333 53.050 -0.683 0.000 0.878 137 N CB 0.108 38.484 38.487 -0.185 0.000 0.972 137 N HN 0.441 nan 8.380 nan 0.000 0.456 138 A N 0.023 122.612 122.820 -0.386 0.000 2.044 138 A HA 0.063 4.490 4.320 0.178 0.000 0.213 138 A C 1.119 178.549 177.584 -0.257 0.000 1.169 138 A CA 0.113 52.017 52.037 -0.222 0.000 0.724 138 A CB -0.134 18.811 19.000 -0.092 0.000 0.840 138 A HN 0.337 nan 8.150 nan 0.000 0.463 139 S N -0.184 115.271 115.700 -0.407 0.000 2.601 139 S HA 0.269 4.846 4.470 0.178 0.000 0.271 139 S C -0.034 174.333 174.600 -0.388 0.000 1.305 139 S CA 0.045 58.052 58.200 -0.321 0.000 1.022 139 S CB 0.994 64.028 63.200 -0.278 0.000 0.940 139 S HN 0.261 nan 8.310 nan 0.000 0.525 140 D N 1.176 121.479 120.400 -0.162 0.000 2.378 140 D HA 0.119 4.866 4.640 0.178 0.000 0.222 140 D C 1.940 178.214 176.300 -0.042 0.000 0.980 140 D CA 0.950 54.921 54.000 -0.049 0.000 0.907 140 D CB -0.252 40.617 40.800 0.114 0.000 0.899 140 D HN 0.718 nan 8.370 nan 0.000 0.527 141 A N 1.301 124.040 122.820 -0.135 0.000 2.076 141 A HA -0.238 4.189 4.320 0.178 0.000 0.220 141 A C 2.054 179.561 177.584 -0.129 0.000 1.160 141 A CA 1.183 53.201 52.037 -0.030 0.000 0.653 141 A CB -0.554 18.463 19.000 0.029 0.000 0.801 141 A HN 0.353 nan 8.150 nan 0.000 0.455 142 R N -1.812 118.283 120.500 -0.676 0.000 2.193 142 R HA -0.155 4.292 4.340 0.178 0.000 0.229 142 R C 1.128 177.373 176.300 -0.092 0.000 1.110 142 R CA 1.638 57.400 56.100 -0.564 0.000 0.988 142 R CB -0.736 29.094 30.300 -0.784 0.000 0.871 142 R HN 0.494 nan 8.270 nan 0.000 0.458 143 Y N 1.205 121.573 120.300 0.113 0.000 2.632 143 Y HA 0.188 4.845 4.550 0.178 0.000 0.301 143 Y C 1.018 177.129 175.900 0.351 0.000 1.172 143 Y CA -0.055 58.157 58.100 0.186 0.000 1.328 143 Y CB -0.130 38.426 38.460 0.160 0.000 1.016 143 Y HN -0.008 nan 8.280 nan 0.000 0.529 144 L N -0.334 121.166 121.223 0.462 0.000 4.040 144 L HA -0.339 4.108 4.340 0.178 0.000 0.410 144 L C -0.420 176.657 176.870 0.345 0.000 1.187 144 L CA 0.565 55.668 54.840 0.439 0.000 0.956 144 L CB -2.220 40.055 42.059 0.360 0.000 2.022 144 L HN 0.428 nan 8.230 nan 0.000 0.897 145 H N 0.224 119.398 119.070 0.173 0.000 2.572 145 H HA 0.441 5.099 4.556 0.170 0.000 0.359 145 H C -1.959 173.345 175.328 -0.041 0.000 1.134 145 H CA -1.738 54.283 56.048 -0.045 0.000 1.187 145 H CB 2.099 31.800 29.762 -0.101 0.000 1.597 145 H HN -0.052 nan 8.280 nan 0.000 0.524 146 P HA -0.033 nan 4.420 nan 0.000 0.274 146 P C 0.890 178.098 177.300 -0.153 0.000 1.231 146 P CA -0.080 63.008 63.100 -0.020 0.000 0.790 146 P CB 1.441 33.087 31.700 -0.089 0.000 0.951 147 S N 2.349 118.065 115.700 0.026 0.000 2.387 147 S HA -0.141 4.436 4.470 0.178 0.000 0.230 147 S C 1.632 176.230 174.600 -0.003 0.000 1.035 147 S CA 1.406 59.621 58.200 0.025 0.000 1.014 147 S CB -0.849 62.413 63.200 0.103 0.000 0.836 147 S HN 0.696 nan 8.310 nan 0.000 0.466 148 W N 0.818 122.149 121.300 0.052 0.000 2.358 148 W HA -0.057 4.599 4.660 -0.007 0.000 0.303 148 W C 1.751 178.277 176.519 0.010 0.000 1.208 148 W CA 0.714 58.073 57.345 0.024 0.000 1.274 148 W CB -1.071 28.407 29.460 0.030 0.000 1.138 148 W HN 0.395 nan 8.180 nan 0.000 0.515 149 L N 1.664 122.310 121.223 -0.963 0.000 2.131 149 L HA -0.016 4.431 4.340 0.178 0.000 0.206 149 L C 2.513 179.168 176.870 -0.359 0.000 1.087 149 L CA 1.573 55.870 54.840 -0.904 0.000 0.767 149 L CB -1.406 39.809 42.059 -1.407 0.000 0.917 149 L HN 0.052 nan 8.230 nan 0.000 0.441 150 L N -0.489 120.555 121.223 -0.298 0.000 2.131 150 L HA -0.180 4.267 4.340 0.178 0.000 0.210 150 L C 2.539 179.251 176.870 -0.263 0.000 1.092 150 L CA 1.757 56.459 54.840 -0.230 0.000 0.759 150 L CB -0.672 41.294 42.059 -0.154 0.000 0.903 150 L HN 0.096 nan 8.230 nan 0.000 0.435 151 K N -0.780 119.515 120.400 -0.176 0.000 2.116 151 K HA 0.036 4.463 4.320 0.178 0.000 0.203 151 K C 2.258 178.800 176.600 -0.096 0.000 1.052 151 K CA 1.273 57.471 56.287 -0.147 0.000 0.952 151 K CB -0.269 32.198 32.500 -0.055 0.000 0.729 151 K HN 0.499 nan 8.250 nan 0.000 0.446 152 R N 0.198 120.684 120.500 -0.025 0.000 2.081 152 R HA 0.045 4.492 4.340 0.178 0.000 0.235 152 R C 2.423 178.723 176.300 0.000 0.000 1.131 152 R CA 1.655 57.764 56.100 0.016 0.000 0.960 152 R CB -0.455 29.910 30.300 0.107 0.000 0.856 152 R HN 0.244 nan 8.270 nan 0.000 0.436 153 L N 0.468 121.689 121.223 -0.004 0.000 2.093 153 L HA -0.172 4.275 4.340 0.178 0.000 0.208 153 L C 2.415 179.341 176.870 0.093 0.000 1.085 153 L CA 1.291 56.205 54.840 0.122 0.000 0.755 153 L CB -0.398 41.707 42.059 0.078 0.000 0.904 153 L HN 0.235 nan 8.230 nan 0.000 0.435 154 Q N 0.061 119.756 119.800 -0.175 0.000 2.124 154 Q HA -0.241 4.206 4.340 0.178 0.000 0.202 154 Q C 2.215 178.138 176.000 -0.128 0.000 0.977 154 Q CA 1.461 57.054 55.803 -0.350 0.000 0.850 154 Q CB -0.085 28.206 28.738 -0.746 0.000 0.901 154 Q HN 0.372 nan 8.270 nan 0.000 0.429 155 K N 0.453 120.787 120.400 -0.110 0.000 2.057 155 K HA -0.098 4.329 4.320 0.178 0.000 0.206 155 K C 1.930 178.472 176.600 -0.097 0.000 1.050 155 K CA 1.189 57.427 56.287 -0.082 0.000 0.935 155 K CB -0.075 32.383 32.500 -0.070 0.000 0.715 155 K HN 0.157 nan 8.250 nan 0.000 0.439 156 A N -0.145 122.596 122.820 -0.133 0.000 2.016 156 A HA -0.018 4.410 4.320 0.178 0.000 0.217 156 A C 0.088 177.339 177.584 -0.555 0.000 1.162 156 A CA 0.670 52.479 52.037 -0.380 0.000 0.662 156 A CB -0.031 18.658 19.000 -0.519 0.000 0.812 156 A HN 0.381 nan 8.150 nan 0.000 0.450 157 Y N -1.311 119.019 120.300 0.049 0.000 2.584 157 Y HA 0.320 4.974 4.550 0.172 0.000 0.358 157 Y C -2.143 173.855 175.900 0.163 0.000 1.028 157 Y CA -1.999 56.154 58.100 0.088 0.000 1.148 157 Y CB 1.037 39.551 38.460 0.090 0.000 1.126 157 Y HN 0.156 nan 8.280 nan 0.000 0.658 158 P HA -0.157 nan 4.420 nan 0.000 0.220 158 P C 1.314 178.775 177.300 0.268 0.000 1.148 158 P CA 1.313 64.549 63.100 0.227 0.000 0.803 158 P CB 0.583 32.347 31.700 0.108 0.000 0.782 159 E N -0.505 119.805 120.200 0.184 0.000 2.307 159 E HA -0.037 4.420 4.350 0.178 0.000 0.195 159 E C 1.681 178.297 176.600 0.027 0.000 0.975 159 E CA 0.783 57.242 56.400 0.098 0.000 0.878 159 E CB -0.174 29.570 29.700 0.074 0.000 0.845 159 E HN 0.171 nan 8.360 nan 0.000 0.488 160 Q N -0.521 119.328 119.800 0.082 0.000 2.217 160 Q HA 0.080 4.527 4.340 0.178 0.000 0.217 160 Q C 1.210 177.149 176.000 -0.101 0.000 0.844 160 Q CA 0.050 55.833 55.803 -0.033 0.000 0.957 160 Q CB 0.072 28.811 28.738 0.001 0.000 1.127 160 Q HN 0.456 nan 8.270 nan 0.000 0.503 161 W N 1.432 122.704 121.300 -0.047 0.000 2.331 161 W HA -0.232 4.549 4.660 0.201 0.000 0.291 161 W C 0.699 177.079 176.519 -0.231 0.000 1.214 161 W CA 1.045 58.312 57.345 -0.129 0.000 1.228 161 W CB -0.601 28.787 29.460 -0.120 0.000 1.135 161 W HN 0.147 nan 8.180 nan 0.000 0.537 162 Q N 1.698 120.908 119.800 -0.983 0.000 2.123 162 Q HA -0.146 4.301 4.340 0.178 0.000 0.199 162 Q C 2.682 178.408 176.000 -0.456 0.000 0.966 162 Q CA 2.874 58.066 55.803 -1.018 0.000 0.845 162 Q CB -0.751 27.270 28.738 -1.195 0.000 0.907 162 Q HN 0.389 nan 8.270 nan 0.000 0.439 163 S N 0.303 115.796 115.700 -0.344 0.000 2.383 163 S HA -0.133 4.444 4.470 0.178 0.000 0.227 163 S C 1.977 176.483 174.600 -0.157 0.000 1.026 163 S CA 0.816 58.898 58.200 -0.196 0.000 0.981 163 S CB -0.516 62.593 63.200 -0.152 0.000 0.818 163 S HN 0.286 nan 8.310 nan 0.000 0.472 164 I N 2.487 122.947 120.570 -0.183 0.000 2.091 164 I HA -0.212 4.066 4.170 0.178 0.000 0.239 164 I C 2.792 178.832 176.117 -0.127 0.000 1.061 164 I CA 1.744 62.947 61.300 -0.162 0.000 1.317 164 I CB -0.736 37.135 38.000 -0.216 0.000 1.031 164 I HN 0.392 nan 8.210 nan 0.000 0.401 165 V N -1.465 118.331 119.914 -0.196 0.000 2.490 165 V HA -0.215 4.012 4.120 0.178 0.000 0.250 165 V C 2.355 178.438 176.094 -0.018 0.000 1.061 165 V CA 1.901 64.051 62.300 -0.250 0.000 1.064 165 V CB -0.754 30.768 31.823 -0.503 0.000 0.670 165 V HN 0.471 nan 8.190 nan 0.000 0.461 166 E N 1.475 121.658 120.200 -0.028 0.000 2.077 166 E HA -0.178 4.279 4.350 0.178 0.000 0.193 166 E C 2.200 178.825 176.600 0.040 0.000 0.989 166 E CA 1.837 58.257 56.400 0.033 0.000 0.800 166 E CB -0.282 29.416 29.700 -0.004 0.000 0.746 166 E HN 0.692 nan 8.360 nan 0.000 0.452 167 A N 1.217 124.043 122.820 0.010 0.000 1.930 167 A HA -0.160 4.267 4.320 0.178 0.000 0.217 167 A C 1.936 179.554 177.584 0.056 0.000 1.175 167 A CA 1.410 53.463 52.037 0.027 0.000 0.627 167 A CB -0.524 18.482 19.000 0.009 0.000 0.815 167 A HN 0.222 nan 8.150 nan 0.000 0.443 168 N N 0.783 119.530 118.700 0.080 0.000 2.289 168 N HA -0.099 4.749 4.740 0.178 0.000 0.184 168 N C 0.894 176.480 175.510 0.127 0.000 1.016 168 N CA 1.163 54.286 53.050 0.123 0.000 0.872 168 N CB -0.353 38.282 38.487 0.247 0.000 0.973 168 N HN 0.460 nan 8.380 nan 0.000 0.433 169 N N 0.548 119.336 118.700 0.147 0.000 2.373 169 N HA 0.025 4.872 4.740 0.178 0.000 0.181 169 N C -0.004 175.560 175.510 0.090 0.000 1.082 169 N CA 0.148 53.279 53.050 0.135 0.000 0.885 169 N CB 0.252 38.845 38.487 0.177 0.000 0.977 169 N HN 0.422 nan 8.380 nan 0.000 0.462 170 Q N 0.629 120.471 119.800 0.070 0.000 2.394 170 Q HA 0.182 4.630 4.340 0.178 0.000 0.248 170 Q C 0.072 176.089 176.000 0.029 0.000 0.992 170 Q CA -0.095 55.737 55.803 0.048 0.000 0.888 170 Q CB 1.094 29.855 28.738 0.039 0.000 1.257 170 Q HN 0.049 nan 8.270 nan 0.000 0.462 171 R N 2.731 123.239 120.500 0.014 0.000 2.522 171 R HA 0.073 4.520 4.340 0.178 0.000 0.284 171 R C -2.000 174.281 176.300 -0.031 0.000 1.032 171 R CA -1.077 55.011 56.100 -0.021 0.000 1.049 171 R CB -0.252 30.032 30.300 -0.026 0.000 0.956 171 R HN 0.432 nan 8.270 nan 0.000 0.422 172 P HA 0.105 nan 4.420 nan 0.000 0.271 172 P C -2.463 174.805 177.300 -0.053 0.000 1.216 172 P CA -1.230 61.844 63.100 -0.042 0.000 0.771 172 P CB 0.446 32.097 31.700 -0.081 0.000 0.864 173 P HA 0.249 nan 4.420 nan 0.000 0.279 173 P C -0.298 176.922 177.300 -0.134 0.000 1.239 173 P CA -0.394 62.628 63.100 -0.130 0.000 0.789 173 P CB 0.673 32.242 31.700 -0.219 0.000 0.933 174 M N 3.753 123.248 119.600 -0.175 0.000 2.264 174 M HA 0.234 4.822 4.480 0.178 0.000 0.340 174 M C -1.167 175.037 176.300 -0.160 0.000 1.420 174 M CA -0.245 54.984 55.300 -0.118 0.000 1.254 174 M CB -0.139 32.401 32.600 -0.100 0.000 1.575 174 M HN 0.261 nan 8.290 nan 0.000 0.452 175 W N 5.812 127.083 121.300 -0.048 0.000 2.365 175 W HA 0.536 5.302 4.660 0.178 0.000 0.316 175 W C -1.001 175.469 176.519 -0.083 0.000 1.164 175 W CA -0.492 56.818 57.345 -0.059 0.000 1.204 175 W CB 0.856 30.252 29.460 -0.107 0.000 1.213 175 W HN 0.465 nan 8.180 nan 0.000 0.539 176 L N 3.243 124.570 121.223 0.174 0.000 2.333 176 L HA 0.618 5.065 4.340 0.178 0.000 0.269 176 L C 0.011 176.850 176.870 -0.050 0.000 1.010 176 L CA -1.393 53.450 54.840 0.007 0.000 0.818 176 L CB 1.915 43.913 42.059 -0.100 0.000 1.306 176 L HN 0.308 nan 8.230 nan 0.000 0.430 177 R N 2.485 122.895 120.500 -0.150 0.000 2.360 177 R HA 0.436 4.883 4.340 0.178 0.000 0.318 177 R C -1.042 175.083 176.300 -0.292 0.000 0.950 177 R CA -0.844 55.123 56.100 -0.221 0.000 0.837 177 R CB 0.979 31.101 30.300 -0.298 0.000 1.165 177 R HN 0.404 nan 8.270 nan 0.000 0.458 178 I N 3.812 124.194 120.570 -0.313 0.000 2.471 178 I HA 0.027 4.304 4.170 0.178 0.000 0.286 178 I C 0.501 176.505 176.117 -0.188 0.000 1.079 178 I CA -0.599 60.482 61.300 -0.364 0.000 1.398 178 I CB 0.330 38.159 38.000 -0.284 0.000 1.403 178 I HN 0.528 nan 8.210 nan 0.000 0.530 179 N N 6.643 125.273 118.700 -0.117 0.000 2.405 179 N HA 0.054 4.901 4.740 0.178 0.000 0.260 179 N C 1.257 176.737 175.510 -0.051 0.000 1.152 179 N CA -0.211 52.809 53.050 -0.050 0.000 0.948 179 N CB 0.557 39.077 38.487 0.054 0.000 1.111 179 N HN 0.525 nan 8.380 nan 0.000 0.485 180 R N 1.373 121.833 120.500 -0.067 0.000 2.237 180 R HA -0.077 4.370 4.340 0.178 0.000 0.219 180 R C 1.155 177.380 176.300 -0.125 0.000 1.080 180 R CA 1.508 57.571 56.100 -0.062 0.000 0.995 180 R CB -0.741 29.536 30.300 -0.038 0.000 0.875 180 R HN 0.527 nan 8.270 nan 0.000 0.462 181 T N -2.043 112.375 114.554 -0.226 0.000 2.995 181 T HA -0.053 4.404 4.350 0.178 0.000 0.269 181 T C 1.258 175.696 174.700 -0.436 0.000 1.091 181 T CA 0.864 62.760 62.100 -0.342 0.000 1.128 181 T CB -0.190 68.426 68.868 -0.420 0.000 0.891 181 T HN 0.402 nan 8.240 nan 0.000 0.492 182 H N -0.299 118.700 119.070 -0.118 0.000 2.681 182 H HA 0.367 5.030 4.556 0.178 0.000 0.268 182 H C 0.427 175.427 175.328 -0.547 0.000 0.967 182 H CA 0.236 56.097 56.048 -0.312 0.000 1.233 182 H CB 0.500 30.037 29.762 -0.376 0.000 1.445 182 H HN 0.464 nan 8.280 nan 0.000 0.494 183 H N 0.034 119.045 119.070 -0.099 0.000 3.016 183 H HA 0.245 4.908 4.556 0.178 0.000 0.362 183 H C -0.145 175.170 175.328 -0.022 0.000 1.233 183 H CA -0.479 55.530 56.048 -0.064 0.000 1.124 183 H CB 2.405 32.181 29.762 0.023 0.000 1.850 183 H HN 0.133 nan 8.280 nan 0.000 0.549 184 S N 0.517 116.293 115.700 0.126 0.000 2.617 184 S HA 0.159 4.736 4.470 0.178 0.000 0.269 184 S C 1.394 176.086 174.600 0.154 0.000 1.292 184 S CA -0.741 57.517 58.200 0.097 0.000 1.010 184 S CB 2.138 65.377 63.200 0.065 0.000 0.944 184 S HN 0.790 nan 8.310 nan 0.000 0.536 185 R N 0.620 121.185 120.500 0.108 0.000 2.096 185 R HA -0.181 4.267 4.340 0.178 0.000 0.240 185 R C 0.828 177.239 176.300 0.185 0.000 1.139 185 R CA 2.275 58.452 56.100 0.127 0.000 0.952 185 R CB -0.686 29.675 30.300 0.101 0.000 0.854 185 R HN 0.773 nan 8.270 nan 0.000 0.436 186 D N -0.507 119.977 120.400 0.139 0.000 2.149 186 D HA -0.092 4.655 4.640 0.178 0.000 0.201 186 D C 1.866 178.245 176.300 0.131 0.000 0.972 186 D CA 1.234 55.307 54.000 0.121 0.000 0.835 186 D CB -0.233 40.616 40.800 0.082 0.000 0.966 186 D HN 0.152 nan 8.370 nan 0.000 0.476 187 S N -0.908 114.882 115.700 0.151 0.000 2.368 187 S HA -0.179 4.398 4.470 0.178 0.000 0.225 187 S C 1.822 176.537 174.600 0.191 0.000 1.030 187 S CA 1.111 59.411 58.200 0.166 0.000 0.999 187 S CB -0.440 62.883 63.200 0.206 0.000 0.844 187 S HN 0.462 nan 8.310 nan 0.000 0.459 188 W N 1.572 122.872 121.300 0.001 0.000 2.388 188 W HA 0.067 4.834 4.660 0.179 0.000 0.294 188 W C 1.838 178.318 176.519 -0.065 0.000 1.212 188 W CA 0.955 58.218 57.345 -0.137 0.000 1.271 188 W CB -0.287 29.085 29.460 -0.146 0.000 1.126 188 W HN 0.277 nan 8.180 nan 0.000 0.535 189 L N 0.265 121.647 121.223 0.264 0.000 2.191 189 L HA -0.211 4.237 4.340 0.178 0.000 0.212 189 L C 2.614 179.443 176.870 -0.070 0.000 1.103 189 L CA 1.242 56.148 54.840 0.110 0.000 0.769 189 L CB -0.968 41.160 42.059 0.114 0.000 0.908 189 L HN 0.080 nan 8.230 nan 0.000 0.438 190 A N -0.218 122.574 122.820 -0.047 0.000 1.930 190 A HA -0.134 4.293 4.320 0.178 0.000 0.217 190 A C 2.207 179.701 177.584 -0.151 0.000 1.175 190 A CA 1.135 53.128 52.037 -0.074 0.000 0.627 190 A CB -0.475 18.512 19.000 -0.023 0.000 0.815 190 A HN 0.360 nan 8.150 nan 0.000 0.443 191 L N -1.179 119.892 121.223 -0.252 0.000 2.056 191 L HA -0.150 4.297 4.340 0.178 0.000 0.207 191 L C 2.538 179.154 176.870 -0.423 0.000 1.078 191 L CA 1.011 55.644 54.840 -0.345 0.000 0.749 191 L CB -0.541 41.204 42.059 -0.523 0.000 0.901 191 L HN 0.421 nan 8.230 nan 0.000 0.433 192 L N 0.613 121.489 121.223 -0.578 0.000 2.042 192 L HA -0.272 4.175 4.340 0.178 0.000 0.210 192 L C 2.023 178.727 176.870 -0.277 0.000 1.076 192 L CA 2.189 56.720 54.840 -0.515 0.000 0.749 192 L CB -0.566 41.220 42.059 -0.456 0.000 0.893 192 L HN 0.277 nan 8.230 nan 0.000 0.432 193 D N -1.077 119.195 120.400 -0.212 0.000 2.183 193 D HA -0.134 4.613 4.640 0.178 0.000 0.203 193 D C 2.021 178.247 176.300 -0.123 0.000 0.969 193 D CA 1.225 55.136 54.000 -0.147 0.000 0.842 193 D CB 0.183 40.914 40.800 -0.115 0.000 0.957 193 D HN 0.491 nan 8.370 nan 0.000 0.484 194 E N 0.073 120.195 120.200 -0.131 0.000 2.208 194 E HA 0.141 4.598 4.350 0.178 0.000 0.193 194 E C 1.868 178.409 176.600 -0.098 0.000 0.988 194 E CA 1.089 57.430 56.400 -0.099 0.000 0.828 194 E CB -0.796 28.851 29.700 -0.089 0.000 0.763 194 E HN 0.432 nan 8.360 nan 0.000 0.478 195 A N -0.665 122.077 122.820 -0.131 0.000 2.302 195 A HA 0.503 4.930 4.320 0.178 0.000 0.219 195 A C 2.109 179.635 177.584 -0.097 0.000 1.243 195 A CA 1.027 52.996 52.037 -0.114 0.000 0.856 195 A CB -0.754 18.159 19.000 -0.145 0.000 0.893 195 A HN 1.465 nan 8.150 nan 0.000 0.491 196 G N -1.442 107.301 108.800 -0.094 0.000 2.148 196 G HA2 -0.270 3.797 3.960 0.178 0.000 0.254 196 G HA3 -0.270 3.797 3.960 0.178 0.000 0.254 196 G C 0.109 174.957 174.900 -0.087 0.000 0.981 196 G CA 0.703 45.756 45.100 -0.078 0.000 0.670 196 G HN 0.456 nan 8.290 nan 0.000 0.528 197 M N -0.724 118.809 119.600 -0.112 0.000 2.537 197 M HA 0.646 5.233 4.480 0.178 0.000 0.324 197 M C 0.003 176.215 176.300 -0.147 0.000 1.187 197 M CA -0.932 54.298 55.300 -0.116 0.000 0.993 197 M CB 2.042 34.576 32.600 -0.110 0.000 1.666 197 M HN 0.028 nan 8.290 nan 0.000 0.461 198 K N 0.793 121.094 120.400 -0.166 0.000 2.323 198 K HA 0.725 5.152 4.320 0.178 0.000 0.259 198 K C -0.914 175.463 176.600 -0.372 0.000 0.947 198 K CA -0.264 55.856 56.287 -0.277 0.000 0.819 198 K CB 1.645 33.978 32.500 -0.278 0.000 1.109 198 K HN 0.760 nan 8.250 nan 0.000 0.429 199 G N 2.318 110.852 108.800 -0.442 0.000 2.630 199 G HA2 0.748 4.815 3.960 0.178 0.000 0.296 199 G HA3 0.748 4.815 3.960 0.178 0.000 0.296 199 G C -1.634 172.896 174.900 -0.616 0.000 1.285 199 G CA -0.647 44.212 45.100 -0.402 0.000 0.958 199 G HN 0.363 nan 8.290 nan 0.000 0.479 200 F N 0.654 120.600 119.950 -0.007 0.000 2.556 200 F HA 0.527 5.162 4.527 0.179 0.000 0.314 200 F C -1.966 173.885 175.800 0.085 0.000 1.106 200 F CA -1.887 56.124 58.000 0.017 0.000 0.911 200 F CB 2.728 41.712 39.000 -0.028 0.000 1.190 200 F HN 0.219 nan 8.300 nan 0.000 0.448 201 P HA 0.122 nan 4.420 nan 0.000 0.275 201 P C -1.179 176.353 177.300 0.388 0.000 1.266 201 P CA 0.057 63.341 63.100 0.308 0.000 0.793 201 P CB 1.098 32.925 31.700 0.211 0.000 1.074 202 H N -0.775 118.483 119.070 0.313 0.000 2.782 202 H HA 0.408 5.072 4.556 0.178 0.000 0.347 202 H C 0.534 175.941 175.328 0.132 0.000 1.038 202 H CA -0.413 55.810 56.048 0.291 0.000 1.255 202 H CB 2.232 32.291 29.762 0.496 0.000 1.623 202 H HN 0.416 nan 8.280 nan 0.000 0.525 203 A N 3.424 126.323 122.820 0.132 0.000 2.024 203 A HA -0.141 4.287 4.320 0.178 0.000 0.220 203 A C 1.310 178.947 177.584 0.088 0.000 1.164 203 A CA 1.747 53.839 52.037 0.091 0.000 0.643 203 A CB 0.032 19.025 19.000 -0.012 0.000 0.806 203 A HN 0.717 nan 8.150 nan 0.000 0.451 204 D N -2.278 118.237 120.400 0.192 0.000 2.354 204 D HA 0.102 4.850 4.640 0.178 0.000 0.209 204 D C -0.760 175.170 176.300 -0.617 0.000 1.015 204 D CA 0.531 54.325 54.000 -0.344 0.000 0.867 204 D CB 0.136 40.600 40.800 -0.559 0.000 0.933 204 D HN 0.537 nan 8.370 nan 0.000 0.520 205 Y N -0.135 120.132 120.300 -0.055 0.000 2.749 205 Y HA 0.294 4.950 4.550 0.178 0.000 0.343 205 Y C -1.844 174.044 175.900 -0.020 0.000 1.015 205 Y CA -2.383 55.633 58.100 -0.140 0.000 1.270 205 Y CB 1.543 39.802 38.460 -0.335 0.000 1.097 205 Y HN -0.176 nan 8.280 nan 0.000 0.571 206 P HA -0.104 nan 4.420 nan 0.000 0.222 206 P C 0.482 177.829 177.300 0.078 0.000 1.147 206 P CA 1.493 64.635 63.100 0.070 0.000 0.790 206 P CB 0.485 32.196 31.700 0.018 0.000 0.780 207 D N -1.165 119.276 120.400 0.068 0.000 2.328 207 D HA 0.178 4.925 4.640 0.178 0.000 0.221 207 D C 0.697 177.008 176.300 0.017 0.000 1.072 207 D CA 0.150 54.162 54.000 0.020 0.000 0.850 207 D CB 0.170 40.952 40.800 -0.030 0.000 0.922 207 D HN 0.111 nan 8.370 nan 0.000 0.516 208 A N 0.548 123.435 122.820 0.113 0.000 2.303 208 A HA 0.578 5.005 4.320 0.178 0.000 0.317 208 A C -0.248 177.528 177.584 0.320 0.000 1.149 208 A CA -0.428 51.727 52.037 0.197 0.000 0.822 208 A CB 1.472 20.587 19.000 0.191 0.000 1.131 208 A HN -0.028 nan 8.150 nan 0.000 0.493 209 V N 2.267 122.368 119.914 0.312 0.000 2.577 209 V HA 0.460 4.688 4.120 0.178 0.000 0.303 209 V C 0.011 176.165 176.094 0.101 0.000 1.042 209 V CA -0.619 61.813 62.300 0.221 0.000 0.872 209 V CB 1.684 33.586 31.823 0.132 0.000 0.998 209 V HN 0.967 nan 8.190 nan 0.000 0.423 210 R N 4.723 125.112 120.500 -0.185 0.000 2.207 210 R HA 0.601 5.048 4.340 0.178 0.000 0.334 210 R C -0.998 175.169 176.300 -0.222 0.000 1.013 210 R CA -0.545 55.164 56.100 -0.652 0.000 0.858 210 R CB 0.745 30.379 30.300 -1.111 0.000 1.094 210 R HN 0.703 nan 8.270 nan 0.000 0.457 211 L N 3.994 125.098 121.223 -0.199 0.000 2.371 211 L HA 0.096 4.543 4.340 0.178 0.000 0.272 211 L C 1.667 178.500 176.870 -0.061 0.000 1.124 211 L CA 0.060 54.838 54.840 -0.103 0.000 0.816 211 L CB 1.358 43.372 42.059 -0.076 0.000 1.129 211 L HN 0.820 nan 8.230 nan 0.000 0.448 212 E N 1.145 121.331 120.200 -0.024 0.000 2.085 212 E HA -0.129 4.328 4.350 0.178 0.000 0.194 212 E C -0.237 176.362 176.600 -0.002 0.000 0.994 212 E CA 1.098 57.541 56.400 0.071 0.000 0.801 212 E CB 0.337 30.074 29.700 0.062 0.000 0.743 212 E HN 0.652 nan 8.360 nan 0.000 0.453 213 T N 2.157 116.688 114.554 -0.039 0.000 2.879 213 T HA 0.351 4.808 4.350 0.178 0.000 0.290 213 T C -2.596 172.064 174.700 -0.068 0.000 0.993 213 T CA -1.382 60.689 62.100 -0.048 0.000 0.975 213 T CB 1.833 70.675 68.868 -0.042 0.000 0.981 213 T HN -0.038 nan 8.240 nan 0.000 0.439 214 P HA 0.395 nan 4.420 nan 0.000 0.266 214 P C -1.079 176.163 177.300 -0.097 0.000 1.193 214 P CA -0.123 62.920 63.100 -0.095 0.000 0.770 214 P CB 0.408 32.043 31.700 -0.107 0.000 0.836 215 A N 3.159 125.912 122.820 -0.112 0.000 2.515 215 A HA 0.751 5.178 4.320 0.178 0.000 0.296 215 A C -2.750 174.713 177.584 -0.201 0.000 1.094 215 A CA -1.510 50.444 52.037 -0.138 0.000 0.718 215 A CB 0.508 19.440 19.000 -0.113 0.000 1.307 215 A HN 0.336 nan 8.150 nan 0.000 0.408 216 P HA 0.256 nan 4.420 nan 0.000 0.271 216 P C 1.179 178.202 177.300 -0.461 0.000 1.218 216 P CA -0.132 62.719 63.100 -0.414 0.000 0.780 216 P CB 0.633 31.920 31.700 -0.689 0.000 0.901 217 V N 0.094 119.730 119.914 -0.463 0.000 2.867 217 V HA -0.235 3.992 4.120 0.178 0.000 0.260 217 V C 1.816 177.638 176.094 -0.454 0.000 1.099 217 V CA 2.045 63.978 62.300 -0.612 0.000 1.122 217 V CB -2.121 29.000 31.823 -1.170 0.000 0.708 217 V HN 0.683 nan 8.190 nan 0.000 0.490 218 H N 0.633 119.576 119.070 -0.212 0.000 2.546 218 H HA 0.433 5.097 4.556 0.179 0.000 0.277 218 H C 1.752 177.047 175.328 -0.054 0.000 1.004 218 H CA 1.122 57.116 56.048 -0.091 0.000 1.231 218 H CB -0.496 29.233 29.762 -0.055 0.000 1.382 218 H HN 0.487 nan 8.280 nan 0.000 0.580 219 A N 1.037 123.730 122.820 -0.213 0.000 2.275 219 A HA 0.264 4.691 4.320 0.178 0.000 0.212 219 A C 0.565 178.134 177.584 -0.024 0.000 1.201 219 A CA -0.350 51.645 52.037 -0.070 0.000 0.843 219 A CB -0.264 18.642 19.000 -0.156 0.000 0.873 219 A HN 0.330 nan 8.150 nan 0.000 0.492 220 L N 1.217 122.445 121.223 0.008 0.000 2.281 220 L HA 0.297 4.744 4.340 0.178 0.000 0.285 220 L C -2.469 174.540 176.870 0.232 0.000 1.074 220 L CA -2.087 52.855 54.840 0.171 0.000 0.817 220 L CB 0.481 42.692 42.059 0.254 0.000 1.168 220 L HN -0.041 nan 8.230 nan 0.000 0.434 221 P HA -0.030 nan 4.420 nan 0.000 0.258 221 P C 0.910 178.347 177.300 0.229 0.000 1.172 221 P CA 0.787 63.930 63.100 0.071 0.000 0.762 221 P CB 0.564 32.154 31.700 -0.185 0.000 0.764 222 G N 3.121 111.802 108.800 -0.197 0.000 2.168 222 G HA2 -0.370 3.697 3.960 0.178 0.000 0.257 222 G HA3 -0.370 3.697 3.960 0.178 0.000 0.257 222 G C 0.687 175.460 174.900 -0.212 0.000 0.997 222 G CA 0.229 44.931 45.100 -0.664 0.000 0.708 222 G HN 0.502 nan 8.290 nan 0.000 0.520 223 F N 1.542 121.455 119.950 -0.061 0.000 2.091 223 F HA 0.054 4.688 4.527 0.178 0.000 0.299 223 F C 2.454 178.224 175.800 -0.051 0.000 1.103 223 F CA 3.218 61.218 58.000 0.000 0.000 1.228 223 F CB -0.471 38.545 39.000 0.026 0.000 0.984 223 F HN 0.381 nan 8.300 nan 0.000 0.477 224 E N -0.387 119.754 120.200 -0.098 0.000 2.418 224 E HA -0.112 4.345 4.350 0.178 0.000 0.197 224 E C 1.487 177.947 176.600 -0.233 0.000 1.026 224 E CA 1.359 57.658 56.400 -0.168 0.000 0.862 224 E CB -0.856 28.838 29.700 -0.009 0.000 0.799 224 E HN 0.543 nan 8.360 nan 0.000 0.518 225 D N -0.948 119.254 120.400 -0.330 0.000 2.339 225 D HA 0.191 4.938 4.640 0.178 0.000 0.217 225 D C 1.267 177.475 176.300 -0.154 0.000 1.050 225 D CA 0.886 54.682 54.000 -0.340 0.000 0.856 225 D CB 0.644 41.011 40.800 -0.722 0.000 0.922 225 D HN 0.541 nan 8.370 nan 0.000 0.518 226 G N 0.872 109.587 108.800 -0.142 0.000 2.147 226 G HA2 -0.246 3.821 3.960 0.178 0.000 0.244 226 G HA3 -0.246 3.821 3.960 0.178 0.000 0.244 226 G C 0.650 175.770 174.900 0.367 0.000 1.005 226 G CA 0.075 45.198 45.100 0.038 0.000 0.713 226 G HN 0.174 nan 8.290 nan 0.000 0.515 227 W N -1.069 120.292 121.300 0.103 0.000 2.678 227 W HA 0.569 5.336 4.660 0.178 0.000 0.256 227 W C 1.134 177.634 176.519 -0.030 0.000 1.280 227 W CA 0.204 57.668 57.345 0.198 0.000 1.345 227 W CB -0.046 29.611 29.460 0.328 0.000 1.118 227 W HN 0.529 nan 8.180 nan 0.000 0.629 228 V N -0.255 119.750 119.914 0.151 0.000 3.048 228 V HA 0.637 4.864 4.120 0.178 0.000 0.303 228 V C -0.935 175.189 176.094 0.050 0.000 1.214 228 V CA -0.438 61.823 62.300 -0.064 0.000 0.984 228 V CB 2.159 33.847 31.823 -0.225 0.000 1.054 228 V HN -0.219 nan 8.190 nan 0.000 0.430 229 T N 4.145 118.698 114.554 -0.001 0.000 2.900 229 T HA 0.552 5.009 4.350 0.178 0.000 0.295 229 T C -0.941 173.795 174.700 0.060 0.000 1.044 229 T CA -0.430 61.724 62.100 0.090 0.000 0.995 229 T CB 1.811 70.673 68.868 -0.010 0.000 1.072 229 T HN 0.610 nan 8.240 nan 0.000 0.473 230 V N 3.319 123.302 119.914 0.114 0.000 2.408 230 V HA 0.494 4.721 4.120 0.178 0.000 0.267 230 V C 0.077 176.189 176.094 0.031 0.000 1.047 230 V CA -0.088 62.243 62.300 0.051 0.000 0.937 230 V CB 0.799 32.641 31.823 0.032 0.000 0.999 230 V HN 0.823 nan 8.190 nan 0.000 0.472 231 Q N 3.062 122.867 119.800 0.008 0.000 2.313 231 Q HA 0.262 4.709 4.340 0.178 0.000 0.255 231 Q C -1.063 174.901 176.000 -0.060 0.000 0.944 231 Q CA -0.681 55.100 55.803 -0.037 0.000 0.881 231 Q CB 2.166 30.847 28.738 -0.095 0.000 1.375 231 Q HN 0.900 nan 8.270 nan 0.000 0.422 232 D N 2.042 122.392 120.400 -0.082 0.000 2.472 232 D HA 0.115 4.862 4.640 0.178 0.000 0.237 232 D C 1.100 177.062 176.300 -0.563 0.000 1.141 232 D CA 1.007 54.890 54.000 -0.196 0.000 0.875 232 D CB 1.132 41.844 40.800 -0.147 0.000 1.192 232 D HN 0.636 nan 8.370 nan 0.000 0.450 233 A N 2.735 124.879 122.820 -1.126 0.000 1.917 233 A HA -0.204 4.223 4.320 0.178 0.000 0.219 233 A C 2.261 178.951 177.584 -1.490 0.000 1.182 233 A CA 1.875 52.953 52.037 -1.599 0.000 0.633 233 A CB -0.724 16.639 19.000 -2.728 0.000 0.819 233 A HN 0.588 nan 8.150 nan 0.000 0.448 234 S N -0.392 114.629 115.700 -1.132 0.000 2.368 234 S HA -0.044 4.533 4.470 0.178 0.000 0.225 234 S C 2.294 176.316 174.600 -0.962 0.000 1.030 234 S CA 1.175 58.896 58.200 -0.799 0.000 0.999 234 S CB -0.464 62.354 63.200 -0.636 0.000 0.844 234 S HN 0.822 nan 8.310 nan 0.000 0.459 235 A N 1.304 123.504 122.820 -1.033 0.000 1.933 235 A HA -0.185 4.242 4.320 0.178 0.000 0.218 235 A C 2.067 179.469 177.584 -0.303 0.000 1.175 235 A CA 1.395 52.985 52.037 -0.746 0.000 0.628 235 A CB -0.594 18.196 19.000 -0.351 0.000 0.814 235 A HN 0.563 nan 8.150 nan 0.000 0.444 236 Q N -0.837 118.772 119.800 -0.319 0.000 2.124 236 Q HA -0.130 4.317 4.340 0.178 0.000 0.202 236 Q C 2.141 178.135 176.000 -0.010 0.000 0.977 236 Q CA 1.085 56.843 55.803 -0.075 0.000 0.850 236 Q CB -0.493 28.121 28.738 -0.206 0.000 0.901 236 Q HN 0.701 nan 8.270 nan 0.000 0.429 237 G N 0.483 109.243 108.800 -0.068 0.000 2.499 237 G HA2 -0.280 3.787 3.960 0.178 0.000 0.221 237 G HA3 -0.280 3.787 3.960 0.178 0.000 0.221 237 G C 1.368 176.178 174.900 -0.150 0.000 1.109 237 G CA 0.907 45.995 45.100 -0.020 0.000 0.749 237 G HN 0.384 nan 8.290 nan 0.000 0.568 238 C N 0.458 119.789 119.300 0.052 0.000 2.410 238 C HA -0.032 4.535 4.460 0.178 0.000 0.281 238 C C 2.866 177.825 174.990 -0.052 0.000 1.318 238 C CA 0.725 59.827 59.018 0.139 0.000 1.776 238 C CB -0.607 27.271 27.740 0.230 0.000 1.942 238 C HN 0.390 nan 8.230 nan 0.000 0.508 239 M N 0.357 119.830 119.600 -0.211 0.000 2.229 239 M HA -0.081 4.506 4.480 0.178 0.000 0.264 239 M C 2.187 178.300 176.300 -0.312 0.000 1.063 239 M CA 1.451 56.562 55.300 -0.314 0.000 1.114 239 M CB -2.078 30.172 32.600 -0.584 0.000 1.387 239 M HN 0.359 nan 8.290 nan 0.000 0.420 240 T N -0.293 113.994 114.554 -0.445 0.000 2.685 240 T HA -0.221 4.236 4.350 0.178 0.000 0.268 240 T C 1.462 175.773 174.700 -0.649 0.000 1.034 240 T CA 1.863 63.560 62.100 -0.672 0.000 1.149 240 T CB -0.339 67.862 68.868 -1.113 0.000 0.860 240 T HN 0.553 nan 8.240 nan 0.000 0.449 241 W N -0.027 121.170 121.300 -0.172 0.000 2.630 241 W HA 0.380 5.148 4.660 0.180 0.000 0.271 241 W C 1.932 178.413 176.519 -0.064 0.000 1.244 241 W CA -0.669 56.605 57.345 -0.119 0.000 1.353 241 W CB -0.459 28.920 29.460 -0.136 0.000 1.080 241 W HN 0.083 nan 8.180 nan 0.000 0.594 242 L N 1.549 122.839 121.223 0.112 0.000 2.156 242 L HA 0.241 4.688 4.340 0.178 0.000 0.208 242 L C 1.692 178.572 176.870 0.016 0.000 1.095 242 L CA 1.535 56.415 54.840 0.067 0.000 0.770 242 L CB -0.994 41.079 42.059 0.023 0.000 0.914 242 L HN 0.031 nan 8.230 nan 0.000 0.439 243 A N -0.316 122.478 122.820 -0.044 0.000 2.364 243 A HA -0.169 4.258 4.320 0.178 0.000 0.288 243 A C -1.909 175.655 177.584 -0.034 0.000 1.433 243 A CA 0.538 52.541 52.037 -0.057 0.000 0.757 243 A CB -2.388 16.590 19.000 -0.036 0.000 1.098 243 A HN 0.476 nan 8.150 nan 0.000 0.380 244 P HA 0.326 nan 4.420 nan 0.000 0.274 244 P C -0.195 177.091 177.300 -0.023 0.000 1.231 244 P CA 0.221 63.306 63.100 -0.024 0.000 0.790 244 P CB 0.736 32.414 31.700 -0.038 0.000 0.951 245 Q N 0.806 120.604 119.800 -0.004 0.000 2.423 245 Q HA 0.312 4.759 4.340 0.178 0.000 0.278 245 Q C -0.321 175.681 176.000 0.004 0.000 1.097 245 Q CA -1.055 54.747 55.803 -0.003 0.000 0.809 245 Q CB 1.654 30.396 28.738 0.007 0.000 1.391 245 Q HN 0.390 nan 8.270 nan 0.000 0.428 246 N N 0.248 118.946 118.700 -0.002 0.000 2.329 246 N HA 0.002 4.849 4.740 0.178 0.000 0.237 246 N C 1.094 176.613 175.510 0.014 0.000 1.258 246 N CA 1.754 54.804 53.050 -0.000 0.000 0.866 246 N CB 0.387 38.871 38.487 -0.005 0.000 1.102 246 N HN 0.977 nan 8.380 nan 0.000 0.440 247 G N 0.356 109.162 108.800 0.010 0.000 2.304 247 G HA2 -0.300 3.767 3.960 0.178 0.000 0.252 247 G HA3 -0.300 3.767 3.960 0.178 0.000 0.252 247 G C -0.049 174.895 174.900 0.074 0.000 1.014 247 G CA 0.275 45.394 45.100 0.032 0.000 0.619 247 G HN 0.637 nan 8.290 nan 0.000 0.525 248 E N 0.679 120.926 120.200 0.078 0.000 2.373 248 E HA 0.459 4.916 4.350 0.178 0.000 0.263 248 E C -0.446 176.257 176.600 0.172 0.000 1.073 248 E CA -0.484 56.014 56.400 0.163 0.000 0.894 248 E CB 0.340 30.108 29.700 0.113 0.000 1.008 248 E HN 0.510 nan 8.360 nan 0.000 0.420 249 H N 1.559 120.693 119.070 0.106 0.000 2.594 249 H HA 0.293 4.956 4.556 0.178 0.000 0.304 249 H C -0.409 175.075 175.328 0.260 0.000 1.068 249 H CA -0.256 55.906 56.048 0.190 0.000 1.308 249 H CB 0.226 30.102 29.762 0.190 0.000 1.409 249 H HN 0.215 nan 8.280 nan 0.000 0.460 250 I N 4.281 125.001 120.570 0.250 0.000 2.436 250 I HA 0.131 4.408 4.170 0.178 0.000 0.289 250 I C -0.599 175.483 176.117 -0.058 0.000 1.010 250 I CA -0.941 60.423 61.300 0.107 0.000 1.098 250 I CB 1.933 39.958 38.000 0.041 0.000 1.266 250 I HN 0.335 nan 8.210 nan 0.000 0.434 251 L N 6.382 127.449 121.223 -0.260 0.000 2.282 251 L HA 0.514 4.961 4.340 0.178 0.000 0.288 251 L C -0.633 176.091 176.870 -0.244 0.000 1.033 251 L CA 0.164 54.697 54.840 -0.511 0.000 0.807 251 L CB 1.200 42.592 42.059 -1.110 0.000 1.209 251 L HN 0.423 nan 8.230 nan 0.000 0.423 252 D N 5.009 125.288 120.400 -0.201 0.000 2.454 252 D HA 0.279 5.026 4.640 0.178 0.000 0.225 252 D C -1.054 175.149 176.300 -0.162 0.000 1.081 252 D CA -0.048 53.872 54.000 -0.133 0.000 0.864 252 D CB 0.630 41.368 40.800 -0.104 0.000 1.040 252 D HN 0.642 nan 8.370 nan 0.000 0.517 253 L N 3.780 124.928 121.223 -0.125 0.000 2.307 253 L HA 0.312 4.759 4.340 0.178 0.000 0.282 253 L C 0.011 176.817 176.870 -0.107 0.000 1.051 253 L CA -0.650 54.111 54.840 -0.132 0.000 0.804 253 L CB 0.948 42.978 42.059 -0.048 0.000 1.197 253 L HN 0.692 nan 8.230 nan 0.000 0.431 254 C N 3.268 122.486 119.300 -0.136 0.000 4.354 254 C HA -0.166 4.401 4.460 0.178 0.000 0.307 254 C C 1.544 176.478 174.990 -0.094 0.000 1.318 254 C CA 0.212 59.167 59.018 -0.105 0.000 2.060 254 C CB -2.929 24.767 27.740 -0.072 0.000 1.283 254 C HN 0.974 nan 8.230 nan 0.000 0.723 255 A N -0.526 122.222 122.820 -0.121 0.000 1.975 255 A HA 0.508 4.935 4.320 0.178 0.000 0.215 255 A C 1.454 178.989 177.584 -0.082 0.000 1.170 255 A CA 1.280 53.255 52.037 -0.103 0.000 0.656 255 A CB -0.067 18.848 19.000 -0.142 0.000 0.821 255 A HN 2.006 nan 8.150 nan 0.000 0.449 256 A N 0.796 123.565 122.820 -0.086 0.000 2.462 256 A HA 0.457 4.884 4.320 0.178 0.000 0.243 256 A C -1.137 176.427 177.584 -0.033 0.000 1.076 256 A CA -0.627 51.374 52.037 -0.061 0.000 0.773 256 A CB -0.017 18.948 19.000 -0.058 0.000 1.010 256 A HN 0.270 nan 8.150 nan 0.000 0.493 257 P HA 0.185 nan 4.420 nan 0.000 0.257 257 P C 0.673 177.961 177.300 -0.020 0.000 1.281 257 P CA 0.949 64.043 63.100 -0.011 0.000 0.826 257 P CB 0.365 32.074 31.700 0.016 0.000 1.237 258 G N -0.638 108.146 108.800 -0.027 0.000 2.135 258 G HA2 -0.184 3.883 3.960 0.178 0.000 0.183 258 G HA3 -0.184 3.883 3.960 0.178 0.000 0.183 258 G C 1.015 175.908 174.900 -0.012 0.000 1.004 258 G CA -0.171 44.907 45.100 -0.036 0.000 0.677 258 G HN 0.447 nan 8.290 nan 0.000 0.512 259 G N 0.537 109.340 108.800 0.005 0.000 2.459 259 G HA2 -0.147 3.920 3.960 0.178 0.000 0.217 259 G HA3 -0.147 3.920 3.960 0.178 0.000 0.217 259 G C 1.614 176.533 174.900 0.032 0.000 1.183 259 G CA 1.576 46.683 45.100 0.012 0.000 0.776 259 G HN 0.592 nan 8.290 nan 0.000 0.552 260 K N -0.206 120.221 120.400 0.044 0.000 2.167 260 K HA 0.027 4.454 4.320 0.178 0.000 0.203 260 K C 2.720 179.350 176.600 0.049 0.000 1.052 260 K CA 1.115 57.446 56.287 0.075 0.000 0.956 260 K CB -0.259 32.280 32.500 0.064 0.000 0.735 260 K HN 0.161 nan 8.250 nan 0.000 0.451 261 T N 1.223 115.781 114.554 0.006 0.000 2.665 261 T HA -0.184 4.273 4.350 0.178 0.000 0.268 261 T C 2.162 176.860 174.700 -0.002 0.000 1.035 261 T CA 2.264 64.351 62.100 -0.022 0.000 1.151 261 T CB -0.464 68.371 68.868 -0.056 0.000 0.862 261 T HN 0.515 nan 8.240 nan 0.000 0.438 262 T N -0.364 114.196 114.554 0.011 0.000 2.942 262 T HA -0.095 4.362 4.350 0.178 0.000 0.265 262 T C 1.840 176.580 174.700 0.067 0.000 1.062 262 T CA 1.095 63.205 62.100 0.016 0.000 1.139 262 T CB -0.514 68.351 68.868 -0.005 0.000 0.883 262 T HN 0.316 nan 8.240 nan 0.000 0.468 263 H N 1.790 120.835 119.070 -0.042 0.000 2.387 263 H HA 0.085 4.747 4.556 0.178 0.000 0.299 263 H C 1.942 177.243 175.328 -0.046 0.000 1.099 263 H CA 1.086 57.105 56.048 -0.048 0.000 1.315 263 H CB -0.705 29.026 29.762 -0.052 0.000 1.380 263 H HN 0.452 nan 8.280 nan 0.000 0.513 264 I N -0.148 120.447 120.570 0.041 0.000 2.286 264 I HA -0.261 4.016 4.170 0.178 0.000 0.248 264 I C 2.203 178.311 176.117 -0.015 0.000 1.115 264 I CA 0.924 62.202 61.300 -0.037 0.000 1.392 264 I CB -0.135 37.845 38.000 -0.033 0.000 1.065 264 I HN 0.165 nan 8.210 nan 0.000 0.418 265 L N -0.174 121.053 121.223 0.006 0.000 2.492 265 L HA -0.049 4.398 4.340 0.178 0.000 0.223 265 L C 2.154 179.023 176.870 -0.003 0.000 1.132 265 L CA 0.670 55.507 54.840 -0.004 0.000 0.850 265 L CB -0.352 41.703 42.059 -0.007 0.000 0.966 265 L HN 0.248 nan 8.230 nan 0.000 0.454 266 E N -0.399 119.817 120.200 0.028 0.000 2.170 266 E HA -0.093 4.364 4.350 0.178 0.000 0.191 266 E C 2.205 178.809 176.600 0.008 0.000 0.981 266 E CA 0.695 57.106 56.400 0.017 0.000 0.830 266 E CB 0.249 29.986 29.700 0.062 0.000 0.775 266 E HN 0.267 nan 8.360 nan 0.000 0.470 267 V N 0.946 120.866 119.914 0.009 0.000 2.346 267 V HA -0.041 4.186 4.120 0.178 0.000 0.244 267 V C 1.091 177.161 176.094 -0.039 0.000 1.037 267 V CA 1.366 63.644 62.300 -0.036 0.000 1.029 267 V CB -0.062 31.705 31.823 -0.094 0.000 0.663 267 V HN 0.180 nan 8.190 nan 0.000 0.454 268 A N -0.342 122.457 122.820 -0.034 0.000 2.763 268 A HA 0.635 5.062 4.320 0.178 0.000 0.325 268 A C -1.917 175.652 177.584 -0.025 0.000 1.209 268 A CA -1.048 50.971 52.037 -0.029 0.000 0.764 268 A CB 0.798 19.783 19.000 -0.026 0.000 1.120 268 A HN 0.249 nan 8.150 nan 0.000 0.463 269 P HA -0.166 nan 4.420 nan 0.000 0.218 269 P C 0.630 177.918 177.300 -0.021 0.000 1.146 269 P CA 1.423 64.508 63.100 -0.025 0.000 0.813 269 P CB 0.317 31.999 31.700 -0.030 0.000 0.778 270 E N -1.306 118.882 120.200 -0.020 0.000 2.496 270 E HA 0.315 4.772 4.350 0.178 0.000 0.200 270 E C 0.261 176.844 176.600 -0.028 0.000 1.016 270 E CA -0.472 55.915 56.400 -0.020 0.000 0.962 270 E CB 0.271 29.963 29.700 -0.014 0.000 1.071 270 E HN 0.124 nan 8.360 nan 0.000 0.457 271 A N 1.208 124.011 122.820 -0.028 0.000 2.407 271 A HA 0.177 4.604 4.320 0.178 0.000 0.248 271 A C 0.063 177.609 177.584 -0.063 0.000 1.082 271 A CA -0.237 51.781 52.037 -0.033 0.000 0.785 271 A CB 0.431 19.420 19.000 -0.019 0.000 1.020 271 A HN 0.046 nan 8.150 nan 0.000 0.489 272 Q N 0.862 120.591 119.800 -0.119 0.000 2.349 272 Q HA 0.481 4.928 4.340 0.178 0.000 0.254 272 Q C -0.818 175.145 176.000 -0.061 0.000 0.980 272 Q CA 0.165 55.877 55.803 -0.152 0.000 0.924 272 Q CB 1.245 29.763 28.738 -0.368 0.000 1.209 272 Q HN 0.479 nan 8.270 nan 0.000 0.445 273 V N 3.497 123.391 119.914 -0.033 0.000 2.483 273 V HA 0.562 4.789 4.120 0.178 0.000 0.295 273 V C -0.675 175.409 176.094 -0.016 0.000 1.035 273 V CA -0.862 61.426 62.300 -0.021 0.000 0.896 273 V CB 1.768 33.568 31.823 -0.039 0.000 0.986 273 V HN 0.494 nan 8.190 nan 0.000 0.447 274 V N 4.584 124.481 119.914 -0.028 0.000 2.444 274 V HA 0.914 5.141 4.120 0.178 0.000 0.294 274 V C 0.011 176.018 176.094 -0.144 0.000 1.022 274 V CA -0.228 62.048 62.300 -0.041 0.000 0.850 274 V CB 1.370 33.234 31.823 0.067 0.000 0.992 274 V HN 1.108 nan 8.190 nan 0.000 0.426 275 A N 6.367 129.088 122.820 -0.165 0.000 2.288 275 A HA 0.873 5.300 4.320 0.178 0.000 0.320 275 A C -0.488 176.929 177.584 -0.278 0.000 1.217 275 A CA -0.057 51.853 52.037 -0.210 0.000 0.840 275 A CB 1.518 20.401 19.000 -0.195 0.000 1.179 275 A HN 2.077 nan 8.150 nan 0.000 0.504 276 V N 0.842 120.549 119.914 -0.346 0.000 2.962 276 V HA 0.882 5.109 4.120 0.178 0.000 0.313 276 V C -1.518 174.360 176.094 -0.361 0.000 1.099 276 V CA -0.633 61.394 62.300 -0.455 0.000 0.971 276 V CB 2.127 33.435 31.823 -0.858 0.000 1.028 276 V HN 0.937 nan 8.190 nan 0.000 0.430 277 D N 2.613 122.825 120.400 -0.313 0.000 2.655 277 D HA 0.303 5.051 4.640 0.178 0.000 0.229 277 D C 0.244 176.439 176.300 -0.176 0.000 1.229 277 D CA -0.438 53.436 54.000 -0.211 0.000 0.807 277 D CB 2.807 43.518 40.800 -0.148 0.000 1.514 277 D HN 0.692 nan 8.370 nan 0.000 0.444 278 I N 0.819 121.319 120.570 -0.115 0.000 3.111 278 I HA -0.032 4.245 4.170 0.178 0.000 0.272 278 I C 0.201 176.297 176.117 -0.035 0.000 1.268 278 I CA 0.692 61.956 61.300 -0.061 0.000 1.467 278 I CB 0.236 38.226 38.000 -0.017 0.000 1.087 278 I HN 0.202 nan 8.210 nan 0.000 0.467 279 D N 0.984 121.359 120.400 -0.042 0.000 2.392 279 D HA 0.152 4.899 4.640 0.178 0.000 0.228 279 D C 1.037 177.330 176.300 -0.012 0.000 1.074 279 D CA 0.530 54.518 54.000 -0.020 0.000 0.838 279 D CB 1.695 42.483 40.800 -0.019 0.000 1.067 279 D HN 0.311 nan 8.370 nan 0.000 0.511 280 E N 2.772 122.975 120.200 0.005 0.000 2.153 280 E HA -0.251 4.206 4.350 0.178 0.000 0.194 280 E C 1.871 178.491 176.600 0.034 0.000 0.988 280 E CA 2.182 58.596 56.400 0.024 0.000 0.811 280 E CB -1.010 28.707 29.700 0.029 0.000 0.746 280 E HN 0.737 nan 8.360 nan 0.000 0.466 281 Q N 0.895 120.708 119.800 0.021 0.000 1.975 281 Q HA -0.209 4.238 4.340 0.178 0.000 0.205 281 Q C 2.434 178.450 176.000 0.027 0.000 0.990 281 Q CA 2.014 57.831 55.803 0.023 0.000 0.845 281 Q CB -0.662 nan 28.738 nan 0.000 0.913 281 Q HN 0.745 nan 8.270 nan 0.000 0.420 282 R N -0.166 120.341 120.500 0.012 0.000 2.127 282 R HA -0.027 4.420 4.340 0.178 0.000 0.238 282 R C 2.311 178.615 176.300 0.006 0.000 1.134 282 R CA 1.100 57.204 56.100 0.006 0.000 0.975 282 R CB -0.538 29.755 30.300 -0.013 0.000 0.865 282 R HN 0.374 nan 8.270 nan 0.000 0.447 283 L N 1.294 122.520 121.223 0.006 0.000 2.129 283 L HA -0.218 4.229 4.340 0.178 0.000 0.212 283 L C 2.480 179.392 176.870 0.070 0.000 1.087 283 L CA 1.918 56.753 54.840 -0.008 0.000 0.757 283 L CB -0.892 41.178 42.059 0.018 0.000 0.896 283 L HN 0.195 nan 8.230 nan 0.000 0.434 284 S N -1.063 114.730 115.700 0.154 0.000 2.400 284 S HA -0.230 4.348 4.470 0.178 0.000 0.232 284 S C 2.286 177.002 174.600 0.194 0.000 1.025 284 S CA 1.429 59.776 58.200 0.246 0.000 0.993 284 S CB -0.164 63.113 63.200 0.128 0.000 0.808 284 S HN 0.456 nan 8.310 nan 0.000 0.478 285 R N 0.096 120.650 120.500 0.090 0.000 2.148 285 R HA 0.173 4.620 4.340 0.178 0.000 0.223 285 R C 2.464 178.780 176.300 0.028 0.000 1.088 285 R CA 1.043 57.180 56.100 0.061 0.000 0.985 285 R CB -1.703 28.622 30.300 0.040 0.000 0.880 285 R HN 0.533 nan 8.270 nan 0.000 0.451 286 V N 0.102 119.993 119.914 -0.039 0.000 2.255 286 V HA -0.267 3.960 4.120 0.178 0.000 0.247 286 V C 2.083 178.108 176.094 -0.115 0.000 1.051 286 V CA 1.950 64.171 62.300 -0.132 0.000 1.018 286 V CB -0.697 30.964 31.823 -0.270 0.000 0.641 286 V HN 0.372 nan 8.190 nan 0.000 0.445 287 Y N 0.822 121.115 120.300 -0.011 0.000 2.151 287 Y HA -0.246 4.411 4.550 0.179 0.000 0.284 287 Y C 2.576 178.471 175.900 -0.007 0.000 1.166 287 Y CA 1.741 59.836 58.100 -0.008 0.000 1.163 287 Y CB -0.716 37.740 38.460 -0.006 0.000 0.974 287 Y HN 0.353 nan 8.280 nan 0.000 0.511 288 D N -0.384 120.114 120.400 0.163 0.000 2.097 288 D HA -0.182 4.565 4.640 0.178 0.000 0.195 288 D C 1.688 178.013 176.300 0.041 0.000 0.989 288 D CA 1.190 55.245 54.000 0.091 0.000 0.827 288 D CB -0.397 40.452 40.800 0.083 0.000 0.966 288 D HN 0.424 nan 8.370 nan 0.000 0.456 289 N N 0.642 119.357 118.700 0.024 0.000 2.244 289 N HA -0.100 4.747 4.740 0.178 0.000 0.183 289 N C 1.931 177.433 175.510 -0.014 0.000 1.016 289 N CA 0.245 53.289 53.050 -0.010 0.000 0.866 289 N CB -0.089 38.392 38.487 -0.009 0.000 0.980 289 N HN 0.084 nan 8.380 nan 0.000 0.430 290 L N 2.064 123.288 121.223 0.001 0.000 1.970 290 L HA -0.189 4.258 4.340 0.178 0.000 0.212 290 L C 2.590 179.474 176.870 0.023 0.000 1.071 290 L CA 1.596 56.439 54.840 0.006 0.000 0.751 290 L CB -1.291 40.774 42.059 0.010 0.000 0.889 290 L HN 0.020 nan 8.230 nan 0.000 0.432 291 K N -0.431 119.994 120.400 0.041 0.000 2.002 291 K HA -0.209 4.218 4.320 0.178 0.000 0.209 291 K C 2.344 178.946 176.600 0.005 0.000 1.048 291 K CA 1.688 57.995 56.287 0.033 0.000 0.930 291 K CB -0.551 31.973 32.500 0.040 0.000 0.714 291 K HN 0.442 nan 8.250 nan 0.000 0.438 292 R N -0.222 120.264 120.500 -0.023 0.000 2.139 292 R HA -0.029 4.418 4.340 0.178 0.000 0.243 292 R C 1.833 178.101 176.300 -0.054 0.000 1.145 292 R CA 2.013 58.066 56.100 -0.078 0.000 0.976 292 R CB -0.305 29.898 30.300 -0.161 0.000 0.866 292 R HN 0.431 nan 8.270 nan 0.000 0.449 293 L N -0.152 121.062 121.223 -0.016 0.000 2.818 293 L HA 0.298 4.745 4.340 0.178 0.000 0.243 293 L C 0.597 177.509 176.870 0.070 0.000 1.185 293 L CA 0.070 54.932 54.840 0.037 0.000 0.988 293 L CB 0.856 42.925 42.059 0.018 0.000 1.292 293 L HN 0.352 nan 8.230 nan 0.000 0.519 294 G N 1.263 110.094 108.800 0.052 0.000 2.393 294 G HA2 -0.299 3.768 3.960 0.178 0.000 0.299 294 G HA3 -0.299 3.768 3.960 0.178 0.000 0.299 294 G C -0.144 174.784 174.900 0.048 0.000 0.990 294 G CA 0.502 45.637 45.100 0.058 0.000 1.118 294 G HN 0.339 nan 8.290 nan 0.000 0.513 295 M N -0.570 119.050 119.600 0.032 0.000 2.690 295 M HA 0.652 5.239 4.480 0.178 0.000 0.302 295 M C 0.053 176.366 176.300 0.021 0.000 1.234 295 M CA -0.872 54.441 55.300 0.021 0.000 0.853 295 M CB 2.710 35.315 32.600 0.008 0.000 1.748 295 M HN 0.418 nan 8.290 nan 0.000 0.469 296 K N -0.040 120.368 120.400 0.013 0.000 2.426 296 K HA 1.022 5.449 4.320 0.178 0.000 0.251 296 K C -1.560 175.039 176.600 -0.001 0.000 0.941 296 K CA -0.573 55.724 56.287 0.017 0.000 0.808 296 K CB 1.916 34.429 32.500 0.022 0.000 1.265 296 K HN 1.052 nan 8.250 nan 0.000 0.432 297 A N 0.421 123.239 122.820 -0.003 0.000 2.610 297 A HA 0.744 5.171 4.320 0.178 0.000 0.291 297 A C -0.393 177.183 177.584 -0.014 0.000 1.086 297 A CA -0.234 51.789 52.037 -0.023 0.000 0.677 297 A CB 1.309 20.275 19.000 -0.058 0.000 1.278 297 A HN 1.728 nan 8.150 nan 0.000 0.414 298 T N -0.396 114.152 114.554 -0.010 0.000 2.771 298 T HA 0.590 5.047 4.350 0.178 0.000 0.291 298 T C -0.557 174.115 174.700 -0.046 0.000 0.954 298 T CA -0.390 61.716 62.100 0.009 0.000 1.045 298 T CB 0.305 69.205 68.868 0.054 0.000 0.917 298 T HN 1.070 nan 8.240 nan 0.000 0.484 299 V N 5.184 125.061 119.914 -0.061 0.000 2.384 299 V HA 0.552 4.779 4.120 0.178 0.000 0.287 299 V C -0.082 175.968 176.094 -0.073 0.000 1.020 299 V CA -0.806 61.393 62.300 -0.167 0.000 0.850 299 V CB 1.166 32.706 31.823 -0.472 0.000 0.987 299 V HN 0.934 nan 8.190 nan 0.000 0.436 300 K N 3.249 123.573 120.400 -0.127 0.000 2.422 300 K HA 0.510 4.937 4.320 0.178 0.000 0.251 300 K C -0.903 175.582 176.600 -0.192 0.000 0.933 300 K CA -0.858 55.370 56.287 -0.098 0.000 0.798 300 K CB 2.462 34.924 32.500 -0.063 0.000 1.238 300 K HN 0.591 nan 8.250 nan 0.000 0.428 301 Q N 1.679 121.410 119.800 -0.114 0.000 2.288 301 Q HA 0.519 4.966 4.340 0.178 0.000 0.254 301 Q C -0.670 175.197 176.000 -0.222 0.000 0.932 301 Q CA -0.004 55.718 55.803 -0.135 0.000 0.902 301 Q CB 1.475 30.195 28.738 -0.032 0.000 1.203 301 Q HN 0.850 nan 8.270 nan 0.000 0.415 302 G N 2.611 111.217 108.800 -0.324 0.000 2.489 302 G HA2 0.155 4.222 3.960 0.178 0.000 0.291 302 G HA3 0.155 4.222 3.960 0.178 0.000 0.291 302 G C -1.960 172.853 174.900 -0.145 0.000 1.487 302 G CA -0.694 44.194 45.100 -0.353 0.000 0.795 302 G HN 0.559 nan 8.290 nan 0.000 0.513 303 D N 0.136 120.705 120.400 0.281 0.000 2.329 303 D HA 0.438 5.185 4.640 0.178 0.000 0.232 303 D C 1.549 178.063 176.300 0.356 0.000 1.088 303 D CA 0.243 54.388 54.000 0.242 0.000 0.835 303 D CB 1.482 42.455 40.800 0.289 0.000 1.078 303 D HN 0.525 nan 8.370 nan 0.000 0.495 304 G N 3.611 112.517 108.800 0.178 0.000 2.527 304 G HA2 -0.233 3.834 3.960 0.178 0.000 0.219 304 G HA3 -0.233 3.834 3.960 0.178 0.000 0.219 304 G C 1.425 176.344 174.900 0.031 0.000 1.117 304 G CA 0.369 45.593 45.100 0.207 0.000 0.759 304 G HN 0.493 nan 8.290 nan 0.000 0.556 305 R N -1.101 119.262 120.500 -0.228 0.000 2.127 305 R HA 0.061 4.508 4.340 0.178 0.000 0.217 305 R C 0.014 175.976 176.300 -0.562 0.000 1.074 305 R CA 0.598 56.357 56.100 -0.568 0.000 0.991 305 R CB 0.070 29.667 30.300 -1.173 0.000 0.895 305 R HN 0.469 nan 8.270 nan 0.000 0.450 306 Y N -0.485 119.891 120.300 0.127 0.000 2.638 306 Y HA 0.342 4.999 4.550 0.179 0.000 0.367 306 Y C -2.062 173.767 175.900 -0.119 0.000 1.001 306 Y CA -3.220 54.906 58.100 0.044 0.000 1.133 306 Y CB 0.605 39.106 38.460 0.067 0.000 1.199 306 Y HN -0.061 nan 8.280 nan 0.000 0.642 307 P HA -0.193 nan 4.420 nan 0.000 0.216 307 P C 1.774 178.349 177.300 -1.209 0.000 1.150 307 P CA 2.128 64.535 63.100 -1.155 0.000 0.837 307 P CB 0.220 31.316 31.700 -1.006 0.000 0.786 308 S N -1.019 114.408 115.700 -0.455 0.000 2.469 308 S HA -0.198 4.379 4.470 0.178 0.000 0.238 308 S C 1.935 176.417 174.600 -0.197 0.000 0.998 308 S CA 0.804 58.863 58.200 -0.235 0.000 0.957 308 S CB -1.087 62.098 63.200 -0.024 0.000 0.764 308 S HN 0.057 nan 8.310 nan 0.000 0.514 309 Q N 0.786 120.478 119.800 -0.179 0.000 2.181 309 Q HA -0.064 4.383 4.340 0.178 0.000 0.205 309 Q C 1.910 177.961 176.000 0.085 0.000 0.980 309 Q CA 1.643 57.450 55.803 0.006 0.000 0.862 309 Q CB -0.381 28.446 28.738 0.148 0.000 0.905 309 Q HN 1.062 nan 8.270 nan 0.000 0.429 310 W N -1.599 119.739 121.300 0.064 0.000 2.865 310 W HA 0.265 5.031 4.660 0.177 0.000 0.300 310 W C 1.075 177.637 176.519 0.072 0.000 1.096 310 W CA 0.422 57.802 57.345 0.059 0.000 1.524 310 W CB -0.496 28.992 29.460 0.047 0.000 0.991 310 W HN 0.186 nan 8.180 nan 0.000 0.571 311 C N -0.192 119.055 119.300 -0.089 0.000 3.240 311 C HA 0.675 5.242 4.460 0.178 0.000 0.271 311 C C 1.885 176.865 174.990 -0.018 0.000 1.534 311 C CA 0.084 59.123 59.018 0.036 0.000 1.796 311 C CB -0.711 27.112 27.740 0.139 0.000 2.892 311 C HN 0.574 nan 8.230 nan 0.000 0.566 312 G N 1.987 110.762 108.800 -0.041 0.000 2.752 312 G HA2 -0.262 3.805 3.960 0.178 0.000 0.349 312 G HA3 -0.262 3.805 3.960 0.178 0.000 0.349 312 G C 0.844 175.769 174.900 0.042 0.000 1.181 312 G CA 2.097 47.197 45.100 -0.001 0.000 0.949 312 G HN 1.584 nan 8.290 nan 0.000 0.562 313 E N 0.407 120.622 120.200 0.025 0.000 2.603 313 E HA 0.509 4.966 4.350 0.178 0.000 0.211 313 E C 0.929 177.508 176.600 -0.036 0.000 0.995 313 E CA 1.108 57.507 56.400 -0.003 0.000 0.990 313 E CB 0.017 nan 29.700 nan 0.000 1.036 313 E HN 0.826 nan 8.360 nan 0.000 0.475 314 Q N 0.521 120.316 119.800 -0.008 0.000 2.315 314 Q HA 0.178 4.625 4.340 0.178 0.000 0.289 314 Q C -0.353 175.505 176.000 -0.237 0.000 1.044 314 Q CA 0.417 56.122 55.803 -0.163 0.000 0.920 314 Q CB 0.459 29.048 28.738 -0.248 0.000 1.214 314 Q HN 0.527 nan 8.270 nan 0.000 0.392 315 Q N 2.044 121.615 119.800 -0.382 0.000 2.301 315 Q HA 0.497 4.944 4.340 0.178 0.000 0.267 315 Q C -1.327 174.340 176.000 -0.556 0.000 1.035 315 Q CA -0.481 55.123 55.803 -0.333 0.000 0.856 315 Q CB 1.572 30.190 28.738 -0.199 0.000 1.337 315 Q HN 0.477 nan 8.270 nan 0.000 0.450 316 F N -0.132 119.836 119.950 0.031 0.000 2.523 316 F HA 0.282 4.916 4.527 0.179 0.000 0.329 316 F C 1.008 176.818 175.800 0.017 0.000 1.061 316 F CA -0.609 57.423 58.000 0.054 0.000 0.967 316 F CB 1.453 40.511 39.000 0.097 0.000 1.218 316 F HN 0.566 nan 8.300 nan 0.000 0.480 317 D N 0.373 120.916 120.400 0.239 0.000 2.213 317 D HA 0.059 4.806 4.640 0.178 0.000 0.205 317 D C 0.434 176.809 176.300 0.125 0.000 0.961 317 D CA 1.207 55.286 54.000 0.133 0.000 0.853 317 D CB 0.423 41.306 40.800 0.139 0.000 0.967 317 D HN 0.391 nan 8.370 nan 0.000 0.496 318 R N -0.344 120.252 120.500 0.160 0.000 2.668 318 R HA 0.581 5.028 4.340 0.178 0.000 0.272 318 R C -1.121 175.241 176.300 0.102 0.000 1.019 318 R CA -0.537 55.630 56.100 0.112 0.000 0.894 318 R CB 2.507 32.858 30.300 0.084 0.000 1.228 318 R HN -0.149 nan 8.270 nan 0.000 0.460 319 I N 3.024 123.644 120.570 0.083 0.000 2.478 319 I HA 0.260 4.537 4.170 0.178 0.000 0.287 319 I C -1.216 174.934 176.117 0.055 0.000 1.042 319 I CA -0.966 60.359 61.300 0.042 0.000 1.067 319 I CB 2.055 40.101 38.000 0.077 0.000 1.233 319 I HN 0.260 nan 8.210 nan 0.000 0.431 320 L N 7.906 129.139 121.223 0.016 0.000 2.265 320 L HA 0.481 4.929 4.340 0.178 0.000 0.289 320 L C -1.014 175.867 176.870 0.020 0.000 1.033 320 L CA -0.423 54.438 54.840 0.035 0.000 0.814 320 L CB 1.231 43.304 42.059 0.023 0.000 1.203 320 L HN 0.499 nan 8.230 nan 0.000 0.423 321 L N 5.245 126.494 121.223 0.044 0.000 2.283 321 L HA 0.458 4.905 4.340 0.178 0.000 0.281 321 L C -0.744 176.088 176.870 -0.063 0.000 1.033 321 L CA -0.034 54.821 54.840 0.025 0.000 0.848 321 L CB 0.796 42.921 42.059 0.111 0.000 1.226 321 L HN 0.612 nan 8.230 nan 0.000 0.429 322 D N 4.567 124.927 120.400 -0.066 0.000 2.524 322 D HA 0.429 5.176 4.640 0.178 0.000 0.222 322 D C 0.058 176.277 176.300 -0.134 0.000 1.142 322 D CA -0.067 53.874 54.000 -0.099 0.000 0.973 322 D CB 0.772 41.563 40.800 -0.014 0.000 1.025 322 D HN 0.699 nan 8.370 nan 0.000 0.519 323 A N 3.896 126.581 122.820 -0.226 0.000 2.498 323 A HA 0.401 4.828 4.320 0.178 0.000 0.239 323 A C -2.052 175.461 177.584 -0.120 0.000 1.068 323 A CA -0.949 51.000 52.037 -0.146 0.000 0.766 323 A CB -0.064 18.848 19.000 -0.145 0.000 1.003 323 A HN 0.424 nan 8.150 nan 0.000 0.497 324 P HA 0.287 nan 4.420 nan 0.000 0.266 324 P C -0.127 177.138 177.300 -0.058 0.000 1.195 324 P CA 0.080 63.147 63.100 -0.055 0.000 0.768 324 P CB 0.187 31.866 31.700 -0.034 0.000 0.838 325 C N -0.288 118.977 119.300 -0.058 0.000 3.284 325 C HA 0.469 5.036 4.460 0.178 0.000 0.348 325 C C 1.701 176.671 174.990 -0.032 0.000 1.448 325 C CA 0.115 59.099 59.018 -0.056 0.000 1.223 325 C CB 1.010 28.689 27.740 -0.102 0.000 1.588 325 C HN 0.533 nan 8.230 nan 0.000 0.451 326 S N 0.708 116.399 115.700 -0.015 0.000 2.515 326 S HA 0.288 4.866 4.470 0.178 0.000 0.231 326 S C 1.477 176.095 174.600 0.030 0.000 0.987 326 S CA 1.589 59.804 58.200 0.024 0.000 0.936 326 S CB -0.618 62.620 63.200 0.065 0.000 0.766 326 S HN 2.852 nan 8.310 nan 0.000 0.528 327 A N 0.653 123.475 122.820 0.004 0.000 2.847 327 A HA -0.224 4.204 4.320 0.178 0.000 0.263 327 A C 1.624 179.234 177.584 0.044 0.000 1.391 327 A CA 1.428 53.478 52.037 0.022 0.000 0.866 327 A CB -2.989 16.030 19.000 0.032 0.000 1.057 327 A HN 1.173 nan 8.150 nan 0.000 0.673 328 T N -3.289 111.290 114.554 0.041 0.000 2.977 328 T HA 0.148 4.605 4.350 0.178 0.000 0.271 328 T C 1.804 176.531 174.700 0.044 0.000 1.105 328 T CA 1.734 63.861 62.100 0.045 0.000 1.116 328 T CB -0.491 68.410 68.868 0.057 0.000 0.878 328 T HN 1.471 nan 8.240 nan 0.000 0.509 329 G N 1.459 110.284 108.800 0.043 0.000 2.650 329 G HA2 0.133 4.200 3.960 0.178 0.000 0.214 329 G HA3 0.133 4.200 3.960 0.178 0.000 0.214 329 G C 1.179 176.130 174.900 0.085 0.000 1.136 329 G CA 0.615 45.751 45.100 0.061 0.000 0.789 329 G HN 0.742 nan 8.290 nan 0.000 0.536 330 V N -2.009 117.963 119.914 0.098 0.000 3.043 330 V HA 0.451 4.678 4.120 0.178 0.000 0.357 330 V C 1.655 177.808 176.094 0.098 0.000 1.372 330 V CA -0.422 61.948 62.300 0.117 0.000 1.214 330 V CB -0.262 31.680 31.823 0.199 0.000 1.224 330 V HN 0.199 nan 8.190 nan 0.000 0.507 331 I N 1.695 122.303 120.570 0.063 0.000 2.394 331 I HA -0.175 4.102 4.170 0.178 0.000 0.251 331 I C 2.860 178.989 176.117 0.020 0.000 1.136 331 I CA 1.887 63.203 61.300 0.028 0.000 1.425 331 I CB -0.069 37.919 38.000 -0.021 0.000 1.079 331 I HN 0.485 nan 8.210 nan 0.000 0.425 332 R N 1.253 121.769 120.500 0.026 0.000 2.193 332 R HA -0.130 4.317 4.340 0.178 0.000 0.229 332 R C 1.908 178.187 176.300 -0.034 0.000 1.110 332 R CA 1.164 57.274 56.100 0.016 0.000 0.988 332 R CB -0.406 29.912 30.300 0.029 0.000 0.871 332 R HN 0.357 nan 8.270 nan 0.000 0.458 333 R N -0.278 120.155 120.500 -0.112 0.000 2.175 333 R HA 0.102 4.549 4.340 0.178 0.000 0.202 333 R C 0.035 176.075 176.300 -0.433 0.000 1.018 333 R CA 0.618 56.520 56.100 -0.330 0.000 1.029 333 R CB 0.256 30.243 30.300 -0.523 0.000 0.959 333 R HN 0.422 nan 8.270 nan 0.000 0.480 334 H N 1.075 120.246 119.070 0.168 0.000 2.418 334 H HA 0.175 4.837 4.556 0.177 0.000 0.238 334 H C -1.880 173.485 175.328 0.062 0.000 1.403 334 H CA -1.889 54.252 56.048 0.154 0.000 1.419 334 H CB 1.110 30.926 29.762 0.089 0.000 1.463 334 H HN -0.011 nan 8.280 nan 0.000 0.515 335 P HA -0.209 nan 4.420 nan 0.000 0.219 335 P C 0.986 178.272 177.300 -0.024 0.000 1.146 335 P CA 1.184 64.301 63.100 0.028 0.000 0.808 335 P CB 0.441 32.200 31.700 0.098 0.000 0.779 336 D N 0.250 120.673 120.400 0.040 0.000 2.311 336 D HA -0.176 4.571 4.640 0.178 0.000 0.212 336 D C 1.881 178.182 176.300 0.002 0.000 0.972 336 D CA 0.684 54.730 54.000 0.076 0.000 0.887 336 D CB -1.419 39.404 40.800 0.039 0.000 0.915 336 D HN 0.224 nan 8.370 nan 0.000 0.497 337 I N 0.259 120.811 120.570 -0.030 0.000 2.264 337 I HA -0.251 4.026 4.170 0.178 0.000 0.248 337 I C 2.374 178.401 176.117 -0.149 0.000 1.111 337 I CA 1.184 62.461 61.300 -0.038 0.000 1.382 337 I CB -0.136 37.865 38.000 0.002 0.000 1.060 337 I HN -0.035 nan 8.210 nan 0.000 0.418 338 K N -0.336 119.792 120.400 -0.453 0.000 2.209 338 K HA -0.179 4.248 4.320 0.178 0.000 0.204 338 K C 1.566 177.671 176.600 -0.824 0.000 1.048 338 K CA 1.641 57.405 56.287 -0.871 0.000 0.940 338 K CB -0.162 31.407 32.500 -1.552 0.000 0.729 338 K HN 0.459 nan 8.250 nan 0.000 0.451 339 W N -0.083 121.272 121.300 0.091 0.000 3.013 339 W HA 0.200 4.968 4.660 0.179 0.000 0.280 339 W C 1.439 178.027 176.519 0.116 0.000 1.249 339 W CA -0.494 56.919 57.345 0.114 0.000 1.577 339 W CB 0.124 29.627 29.460 0.071 0.000 1.057 339 W HN -0.119 nan 8.180 nan 0.000 0.613 340 L N -0.172 121.180 121.223 0.215 0.000 2.357 340 L HA 0.206 4.653 4.340 0.178 0.000 0.211 340 L C 1.649 178.588 176.870 0.115 0.000 1.075 340 L CA 0.286 55.213 54.840 0.145 0.000 0.830 340 L CB -0.517 41.594 42.059 0.086 0.000 0.996 340 L HN -0.285 nan 8.230 nan 0.000 0.467 341 R N 1.175 121.762 120.500 0.145 0.000 2.707 341 R HA 0.400 4.847 4.340 0.178 0.000 0.270 341 R C -0.315 176.020 176.300 0.058 0.000 1.083 341 R CA 0.101 56.275 56.100 0.124 0.000 1.182 341 R CB 0.664 31.123 30.300 0.265 0.000 1.084 341 R HN 0.136 nan 8.270 nan 0.000 0.528 342 R N -0.642 119.662 120.500 -0.326 0.000 2.740 342 R HA 0.089 4.536 4.340 0.178 0.000 0.273 342 R C 0.313 175.866 176.300 -1.244 0.000 0.998 342 R CA -0.646 55.007 56.100 -0.745 0.000 0.900 342 R CB 1.290 31.364 30.300 -0.377 0.000 1.223 342 R HN 0.555 nan 8.270 nan 0.000 0.466 343 D N 1.117 120.529 120.400 -1.645 0.000 2.158 343 D HA -0.192 4.555 4.640 0.178 0.000 0.197 343 D C 1.827 177.822 176.300 -0.509 0.000 0.995 343 D CA 1.623 54.958 54.000 -1.108 0.000 0.846 343 D CB 0.444 40.922 40.800 -0.538 0.000 0.941 343 D HN 0.435 nan 8.370 nan 0.000 0.456 344 R N 0.435 120.700 120.500 -0.391 0.000 2.152 344 R HA -0.127 4.320 4.340 0.178 0.000 0.232 344 R C 0.994 177.181 176.300 -0.188 0.000 1.117 344 R CA 1.382 57.349 56.100 -0.222 0.000 0.981 344 R CB -0.676 29.525 30.300 -0.165 0.000 0.870 344 R HN 0.190 nan 8.270 nan 0.000 0.451 345 D N 1.445 121.704 120.400 -0.235 0.000 2.178 345 D HA -0.087 4.660 4.640 0.178 0.000 0.201 345 D C 2.013 178.249 176.300 -0.106 0.000 0.980 345 D CA 0.880 54.790 54.000 -0.150 0.000 0.842 345 D CB 0.014 40.726 40.800 -0.148 0.000 0.948 345 D HN 0.206 nan 8.370 nan 0.000 0.472 346 I N 0.869 121.366 120.570 -0.122 0.000 2.179 346 I HA -0.154 4.123 4.170 0.178 0.000 0.242 346 I C -0.625 175.465 176.117 -0.046 0.000 1.088 346 I CA 1.127 62.394 61.300 -0.055 0.000 1.357 346 I CB -2.494 35.497 38.000 -0.015 0.000 1.051 346 I HN 0.005 nan 8.210 nan 0.000 0.409 347 P HA -0.045 nan 4.420 nan 0.000 0.222 347 P C 1.703 178.981 177.300 -0.036 0.000 1.153 347 P CA 0.869 63.944 63.100 -0.042 0.000 0.798 347 P CB 0.013 31.687 31.700 -0.044 0.000 0.796 348 E N -0.136 120.038 120.200 -0.043 0.000 2.051 348 E HA -0.127 4.330 4.350 0.178 0.000 0.192 348 E C 2.139 178.725 176.600 -0.023 0.000 0.991 348 E CA 0.962 57.342 56.400 -0.033 0.000 0.799 348 E CB -1.562 28.115 29.700 -0.039 0.000 0.748 348 E HN 0.317 nan 8.360 nan 0.000 0.449 349 L N 0.083 121.290 121.223 -0.027 0.000 2.093 349 L HA -0.045 4.402 4.340 0.178 0.000 0.208 349 L C 2.751 179.617 176.870 -0.008 0.000 1.085 349 L CA 1.175 56.005 54.840 -0.017 0.000 0.755 349 L CB -0.550 41.497 42.059 -0.020 0.000 0.904 349 L HN 0.284 nan 8.230 nan 0.000 0.435 350 A N -0.505 122.307 122.820 -0.014 0.000 1.930 350 A HA -0.255 4.172 4.320 0.178 0.000 0.217 350 A C 2.216 179.794 177.584 -0.010 0.000 1.175 350 A CA 1.694 53.723 52.037 -0.013 0.000 0.627 350 A CB -0.415 18.569 19.000 -0.028 0.000 0.815 350 A HN 0.386 nan 8.150 nan 0.000 0.443 351 Q N -0.436 119.357 119.800 -0.011 0.000 2.046 351 Q HA -0.115 4.332 4.340 0.178 0.000 0.200 351 Q C 1.869 177.871 176.000 0.002 0.000 0.975 351 Q CA 1.753 57.553 55.803 -0.005 0.000 0.836 351 Q CB -0.553 28.181 28.738 -0.005 0.000 0.896 351 Q HN 0.509 nan 8.270 nan 0.000 0.428 352 L N 0.423 121.647 121.223 0.001 0.000 2.042 352 L HA -0.202 4.245 4.340 0.178 0.000 0.210 352 L C 2.030 178.907 176.870 0.011 0.000 1.076 352 L CA 2.010 56.850 54.840 0.001 0.000 0.749 352 L CB -0.655 41.402 42.059 -0.003 0.000 0.893 352 L HN 0.297 nan 8.230 nan 0.000 0.432 353 Q N -1.151 118.666 119.800 0.028 0.000 2.050 353 Q HA -0.210 4.237 4.340 0.178 0.000 0.202 353 Q C 2.484 178.499 176.000 0.025 0.000 0.980 353 Q CA 1.979 57.824 55.803 0.070 0.000 0.840 353 Q CB -0.400 28.420 28.738 0.136 0.000 0.898 353 Q HN 0.593 nan 8.270 nan 0.000 0.424 354 S N 0.245 115.946 115.700 0.002 0.000 2.370 354 S HA -0.244 4.333 4.470 0.178 0.000 0.226 354 S C 1.870 176.491 174.600 0.034 0.000 1.033 354 S CA 1.515 59.715 58.200 0.001 0.000 1.011 354 S CB -0.129 63.073 63.200 0.003 0.000 0.852 354 S HN 0.416 nan 8.310 nan 0.000 0.457 355 E N -0.035 120.181 120.200 0.026 0.000 2.072 355 E HA -0.109 4.348 4.350 0.178 0.000 0.191 355 E C 1.894 178.515 176.600 0.035 0.000 0.985 355 E CA 1.256 57.674 56.400 0.030 0.000 0.801 355 E CB -0.066 29.637 29.700 0.004 0.000 0.750 355 E HN 0.442 nan 8.360 nan 0.000 0.452 356 I N 0.902 121.487 120.570 0.025 0.000 2.202 356 I HA -0.228 4.049 4.170 0.178 0.000 0.242 356 I C 2.371 178.540 176.117 0.086 0.000 1.091 356 I CA 0.721 62.046 61.300 0.041 0.000 1.368 356 I CB -1.215 36.814 38.000 0.048 0.000 1.058 356 I HN 0.262 nan 8.210 nan 0.000 0.410 357 L N 0.980 122.231 121.223 0.048 0.000 2.051 357 L HA -0.255 4.192 4.340 0.178 0.000 0.214 357 L C 2.115 179.117 176.870 0.219 0.000 1.076 357 L CA 1.886 56.719 54.840 -0.013 0.000 0.758 357 L CB -1.236 40.645 42.059 -0.298 0.000 0.890 357 L HN 0.253 nan 8.230 nan 0.000 0.433 358 D N -1.327 119.213 120.400 0.234 0.000 2.224 358 D HA -0.018 4.729 4.640 0.178 0.000 0.205 358 D C 2.125 178.575 176.300 0.251 0.000 0.965 358 D CA 1.203 55.367 54.000 0.274 0.000 0.852 358 D CB 0.141 41.037 40.800 0.161 0.000 0.947 358 D HN 0.345 nan 8.370 nan 0.000 0.494 359 A N 0.005 122.940 122.820 0.192 0.000 2.021 359 A HA 0.020 4.447 4.320 0.178 0.000 0.216 359 A C 2.038 179.777 177.584 0.258 0.000 1.163 359 A CA 0.373 52.518 52.037 0.180 0.000 0.676 359 A CB -0.094 18.959 19.000 0.088 0.000 0.818 359 A HN 0.140 nan 8.150 nan 0.000 0.453 360 I N -1.701 119.034 120.570 0.275 0.000 2.703 360 I HA -0.010 4.267 4.170 0.178 0.000 0.259 360 I C 1.988 178.332 176.117 0.378 0.000 1.151 360 I CA -0.047 61.441 61.300 0.312 0.000 1.470 360 I CB -0.388 37.751 38.000 0.233 0.000 1.112 360 I HN 0.626 nan 8.210 nan 0.000 0.437 361 W N 2.955 124.384 121.300 0.214 0.000 2.275 361 W HA -0.274 4.494 4.660 0.180 0.000 0.321 361 W C -0.782 175.837 176.519 0.167 0.000 1.269 361 W CA 2.011 59.491 57.345 0.226 0.000 1.274 361 W CB -1.521 28.135 29.460 0.327 0.000 1.141 361 W HN 0.161 nan 8.180 nan 0.000 0.493 362 P HA -0.130 nan 4.420 nan 0.000 0.221 362 P C 1.070 178.239 177.300 -0.217 0.000 1.150 362 P CA 1.631 64.666 63.100 -0.108 0.000 0.800 362 P CB -0.530 31.132 31.700 -0.063 0.000 0.787 363 H N -1.401 117.657 119.070 -0.019 0.000 2.556 363 H HA 0.086 4.749 4.556 0.178 0.000 0.268 363 H C 0.588 175.936 175.328 0.032 0.000 0.996 363 H CA -0.023 56.039 56.048 0.023 0.000 1.157 363 H CB 0.007 29.860 29.762 0.152 0.000 1.355 363 H HN 0.132 nan 8.280 nan 0.000 0.597 364 L N 2.693 123.896 121.223 -0.034 0.000 2.292 364 L HA 0.168 4.615 4.340 0.178 0.000 0.284 364 L C 0.155 176.895 176.870 -0.216 0.000 1.065 364 L CA -0.681 54.084 54.840 -0.124 0.000 0.806 364 L CB 0.907 42.744 42.059 -0.369 0.000 1.175 364 L HN 0.001 nan 8.230 nan 0.000 0.431 365 K N 2.535 122.864 120.400 -0.118 0.000 2.326 365 K HA 0.289 4.716 4.320 0.178 0.000 0.275 365 K C -0.232 176.288 176.600 -0.133 0.000 1.018 365 K CA -0.422 55.789 56.287 -0.127 0.000 0.962 365 K CB -0.338 32.110 32.500 -0.087 0.000 0.953 365 K HN 0.661 nan 8.250 nan 0.000 0.475 366 T N 1.311 115.795 114.554 -0.117 0.000 2.866 366 T HA 0.149 4.606 4.350 0.178 0.000 0.293 366 T C 1.392 176.069 174.700 -0.039 0.000 1.005 366 T CA 0.484 62.539 62.100 -0.074 0.000 1.162 366 T CB 0.209 69.046 68.868 -0.052 0.000 0.968 366 T HN 0.940 nan 8.240 nan 0.000 0.530 367 G N 2.224 111.018 108.800 -0.011 0.000 2.225 367 G HA2 -0.162 3.905 3.960 0.178 0.000 0.254 367 G HA3 -0.162 3.905 3.960 0.178 0.000 0.254 367 G C 0.533 175.442 174.900 0.015 0.000 0.988 367 G CA 0.009 45.116 45.100 0.011 0.000 0.625 367 G HN 1.192 nan 8.290 nan 0.000 0.527 368 G N -0.824 107.969 108.800 -0.012 0.000 2.651 368 G HA2 0.541 4.608 3.960 0.178 0.000 0.260 368 G HA3 0.541 4.608 3.960 0.178 0.000 0.260 368 G C -0.207 174.716 174.900 0.039 0.000 1.216 368 G CA 0.830 45.933 45.100 0.004 0.000 0.913 368 G HN 0.682 nan 8.290 nan 0.000 0.535 369 T N 0.069 114.664 114.554 0.067 0.000 2.848 369 T HA 0.469 4.926 4.350 0.178 0.000 0.285 369 T C -0.730 174.049 174.700 0.131 0.000 0.995 369 T CA -0.238 61.928 62.100 0.110 0.000 0.970 369 T CB 1.446 70.375 68.868 0.102 0.000 0.976 369 T HN 0.492 nan 8.240 nan 0.000 0.441 370 L N 4.030 125.367 121.223 0.190 0.000 2.356 370 L HA 0.836 5.283 4.340 0.178 0.000 0.277 370 L C -1.405 175.576 176.870 0.186 0.000 0.996 370 L CA -0.660 54.304 54.840 0.206 0.000 0.822 370 L CB 1.171 43.427 42.059 0.327 0.000 1.256 370 L HN 0.406 nan 8.230 nan 0.000 0.413 371 V N 5.074 125.084 119.914 0.161 0.000 2.417 371 V HA 0.314 4.541 4.120 0.178 0.000 0.291 371 V C -1.031 175.167 176.094 0.174 0.000 1.024 371 V CA -0.491 61.906 62.300 0.161 0.000 0.861 371 V CB 1.439 33.365 31.823 0.172 0.000 0.985 371 V HN 0.656 nan 8.190 nan 0.000 0.436 372 Y N 4.698 125.014 120.300 0.027 0.000 2.328 372 Y HA 0.755 5.410 4.550 0.175 0.000 0.337 372 Y C 0.042 175.959 175.900 0.030 0.000 1.008 372 Y CA -0.526 57.581 58.100 0.011 0.000 1.129 372 Y CB 1.240 39.685 38.460 -0.024 0.000 1.185 372 Y HN 0.737 nan 8.280 nan 0.000 0.476 373 A N 4.157 126.650 122.820 -0.545 0.000 2.435 373 A HA 0.827 5.254 4.320 0.178 0.000 0.304 373 A C -0.690 176.442 177.584 -0.754 0.000 1.064 373 A CA -0.156 51.587 52.037 -0.490 0.000 0.727 373 A CB 1.358 20.313 19.000 -0.075 0.000 1.284 373 A HN 0.882 nan 8.150 nan 0.000 0.415 374 T N -2.573 111.494 114.554 -0.812 0.000 2.864 374 T HA 0.476 4.933 4.350 0.178 0.000 0.299 374 T C 0.026 174.106 174.700 -1.033 0.000 1.166 374 T CA -0.030 61.648 62.100 -0.704 0.000 1.007 374 T CB 0.919 69.535 68.868 -0.421 0.000 1.219 374 T HN 1.737 nan 8.240 nan 0.000 0.506 375 C N 1.008 119.954 119.300 -0.589 0.000 2.361 375 C HA 0.743 5.310 4.460 0.178 0.000 0.336 375 C C 0.657 175.552 174.990 -0.158 0.000 1.406 375 C CA -0.762 58.030 59.018 -0.377 0.000 1.763 375 C CB -2.168 25.548 27.740 -0.039 0.000 2.761 375 C HN 0.815 nan 8.230 nan 0.000 0.566 376 S N 0.049 115.635 115.700 -0.189 0.000 2.621 376 S HA 0.675 5.252 4.470 0.178 0.000 0.302 376 S C 0.745 175.323 174.600 -0.038 0.000 1.093 376 S CA -0.022 58.127 58.200 -0.084 0.000 1.017 376 S CB 1.714 64.857 63.200 -0.095 0.000 1.077 376 S HN 1.140 nan 8.310 nan 0.000 0.517 377 V N 1.996 121.924 119.914 0.024 0.000 3.528 377 V HA 0.499 4.726 4.120 0.178 0.000 0.294 377 V C 0.016 176.202 176.094 0.153 0.000 1.404 377 V CA -0.083 62.278 62.300 0.101 0.000 1.065 377 V CB -0.596 31.274 31.823 0.078 0.000 0.904 377 V HN 0.628 nan 8.190 nan 0.000 0.435 378 L N 1.992 123.248 121.223 0.055 0.000 2.361 378 L HA 0.326 4.773 4.340 0.178 0.000 0.278 378 L C -1.169 175.647 176.870 -0.090 0.000 1.113 378 L CA -1.455 53.397 54.840 0.019 0.000 0.849 378 L CB 0.932 43.011 42.059 0.033 0.000 1.155 378 L HN 0.046 nan 8.230 nan 0.000 0.452 379 P HA -0.186 nan 4.420 nan 0.000 0.217 379 P C 0.956 178.149 177.300 -0.178 0.000 1.148 379 P CA 1.130 64.121 63.100 -0.181 0.000 0.828 379 P CB 0.339 31.942 31.700 -0.162 0.000 0.783 380 E N -0.299 119.828 120.200 -0.121 0.000 2.150 380 E HA -0.161 4.297 4.350 0.178 0.000 0.193 380 E C 1.723 178.256 176.600 -0.112 0.000 0.985 380 E CA 1.085 57.426 56.400 -0.099 0.000 0.814 380 E CB -0.602 29.062 29.700 -0.060 0.000 0.752 380 E HN 0.463 nan 8.360 nan 0.000 0.466 381 E N -0.279 119.844 120.200 -0.128 0.000 2.447 381 E HA 0.041 4.498 4.350 0.178 0.000 0.195 381 E C 0.655 177.165 176.600 -0.150 0.000 1.028 381 E CA 0.111 56.457 56.400 -0.089 0.000 0.876 381 E CB 0.265 29.923 29.700 -0.070 0.000 0.885 381 E HN 0.181 nan 8.360 nan 0.000 0.500 382 N N -0.134 118.307 118.700 -0.433 0.000 2.336 382 N HA -0.027 4.820 4.740 0.178 0.000 0.191 382 N C 1.708 176.704 175.510 -0.857 0.000 1.266 382 N CA 0.797 53.154 53.050 -1.155 0.000 1.082 382 N CB -0.773 36.562 38.487 -1.920 0.000 1.349 382 N HN -0.044 nan 8.380 nan 0.000 0.442 383 S N 1.153 116.462 115.700 -0.652 0.000 2.399 383 S HA 0.024 4.601 4.470 0.178 0.000 0.231 383 S C 2.125 176.673 174.600 -0.087 0.000 1.022 383 S CA 0.776 58.918 58.200 -0.097 0.000 0.983 383 S CB -0.802 62.414 63.200 0.026 0.000 0.803 383 S HN 0.232 nan 8.310 nan 0.000 0.480 384 L N 0.897 122.037 121.223 -0.139 0.000 2.017 384 L HA -0.137 4.310 4.340 0.178 0.000 0.208 384 L C 3.118 179.933 176.870 -0.092 0.000 1.073 384 L CA 1.707 56.490 54.840 -0.095 0.000 0.745 384 L CB -0.726 41.275 42.059 -0.095 0.000 0.894 384 L HN 0.342 nan 8.230 nan 0.000 0.432 385 Q N 0.499 120.219 119.800 -0.133 0.000 2.077 385 Q HA -0.236 4.211 4.340 0.178 0.000 0.206 385 Q C 2.007 177.921 176.000 -0.144 0.000 0.989 385 Q CA 1.926 57.639 55.803 -0.149 0.000 0.853 385 Q CB -0.106 28.512 28.738 -0.201 0.000 0.907 385 Q HN 0.327 nan 8.270 nan 0.000 0.418 386 I N 0.402 120.898 120.570 -0.122 0.000 2.546 386 I HA -0.147 4.131 4.170 0.178 0.000 0.255 386 I C 2.097 178.217 176.117 0.004 0.000 1.163 386 I CA 1.178 62.438 61.300 -0.066 0.000 1.457 386 I CB -1.085 36.944 38.000 0.049 0.000 1.092 386 I HN 0.322 nan 8.210 nan 0.000 0.434 387 K N 1.283 121.675 120.400 -0.013 0.000 2.001 387 K HA -0.131 4.296 4.320 0.178 0.000 0.208 387 K C 2.259 178.844 176.600 -0.025 0.000 1.048 387 K CA 1.566 57.844 56.287 -0.014 0.000 0.932 387 K CB 0.005 32.490 32.500 -0.024 0.000 0.715 387 K HN 0.203 nan 8.250 nan 0.000 0.437 388 A N 0.940 123.742 122.820 -0.031 0.000 1.883 388 A HA -0.217 4.210 4.320 0.178 0.000 0.217 388 A C 2.048 179.604 177.584 -0.046 0.000 1.186 388 A CA 1.715 53.727 52.037 -0.041 0.000 0.624 388 A CB -0.988 17.990 19.000 -0.037 0.000 0.822 388 A HN 0.549 nan 8.150 nan 0.000 0.444 389 F N 0.646 120.492 119.950 -0.173 0.000 2.126 389 F HA -0.195 4.438 4.527 0.177 0.000 0.299 389 F C 1.834 177.489 175.800 -0.242 0.000 1.096 389 F CA 1.977 59.844 58.000 -0.222 0.000 1.255 389 F CB -0.279 38.554 39.000 -0.278 0.000 0.997 389 F HN 0.157 nan 8.300 nan 0.000 0.479 390 L N 0.066 121.201 121.223 -0.147 0.000 2.046 390 L HA -0.233 4.214 4.340 0.178 0.000 0.208 390 L C 2.560 179.276 176.870 -0.256 0.000 1.077 390 L CA 1.436 56.136 54.840 -0.232 0.000 0.747 390 L CB -1.033 40.982 42.059 -0.073 0.000 0.896 390 L HN 0.202 nan 8.230 nan 0.000 0.432 391 Q N 0.401 120.092 119.800 -0.182 0.000 2.045 391 Q HA -0.250 4.197 4.340 0.178 0.000 0.206 391 Q C 2.195 178.083 176.000 -0.187 0.000 0.991 391 Q CA 2.085 57.800 55.803 -0.147 0.000 0.851 391 Q CB -0.274 28.400 28.738 -0.107 0.000 0.911 391 Q HN 0.595 nan 8.270 nan 0.000 0.418 392 R N 0.056 120.407 120.500 -0.249 0.000 2.310 392 R HA 0.073 4.520 4.340 0.178 0.000 0.202 392 R C -0.147 175.942 176.300 -0.350 0.000 0.933 392 R CA 0.546 56.497 56.100 -0.249 0.000 1.054 392 R CB 0.354 30.531 30.300 -0.204 0.000 0.985 392 R HN -0.117 nan 8.270 nan 0.000 0.489 393 T N 0.757 115.000 114.554 -0.519 0.000 3.154 393 T HA 0.440 4.897 4.350 0.178 0.000 0.381 393 T C 0.653 175.124 174.700 -0.383 0.000 1.368 393 T CA -0.309 61.415 62.100 -0.626 0.000 1.155 393 T CB 1.567 69.572 68.868 -1.440 0.000 1.120 393 T HN 0.249 nan 8.240 nan 0.000 0.570 394 A N 2.360 125.060 122.820 -0.199 0.000 2.067 394 A HA -0.065 4.362 4.320 0.178 0.000 0.219 394 A C 1.869 179.434 177.584 -0.031 0.000 1.158 394 A CA 1.061 53.038 52.037 -0.101 0.000 0.661 394 A CB -0.187 18.777 19.000 -0.060 0.000 0.801 394 A HN 0.757 nan 8.150 nan 0.000 0.452 395 D N -0.556 119.862 120.400 0.031 0.000 2.395 395 D HA 0.408 5.155 4.640 0.178 0.000 0.226 395 D C 0.194 176.685 176.300 0.319 0.000 1.146 395 D CA 0.523 54.630 54.000 0.178 0.000 0.830 395 D CB -0.238 40.703 40.800 0.236 0.000 0.958 395 D HN 0.278 nan 8.370 nan 0.000 0.501 396 A N -0.383 122.494 122.820 0.094 0.000 2.330 396 A HA 0.699 5.126 4.320 0.178 0.000 0.327 396 A C -0.151 177.471 177.584 0.064 0.000 1.155 396 A CA -0.311 51.782 52.037 0.093 0.000 0.803 396 A CB 1.156 19.900 19.000 -0.427 0.000 1.208 396 A HN 0.276 nan 8.150 nan 0.000 0.477 397 E N 1.245 121.529 120.200 0.141 0.000 2.293 397 E HA 0.604 5.061 4.350 0.178 0.000 0.270 397 E C -1.297 175.360 176.600 0.095 0.000 0.879 397 E CA -0.771 55.682 56.400 0.089 0.000 0.756 397 E CB 1.549 nan 29.700 nan 0.000 1.208 397 E HN 1.249 nan 8.360 nan 0.000 0.428 398 L N 1.007 122.264 121.223 0.056 0.000 2.349 398 L HA 0.625 5.072 4.340 0.178 0.000 0.275 398 L C -0.449 176.444 176.870 0.038 0.000 1.115 398 L CA -0.384 54.480 54.840 0.041 0.000 0.820 398 L CB 1.254 43.323 42.059 0.016 0.000 1.135 398 L HN 0.740 nan 8.230 nan 0.000 0.445 399 C N 4.825 124.142 119.300 0.028 0.000 2.344 399 C HA 0.631 5.198 4.460 0.178 0.000 0.326 399 C C 1.055 176.046 174.990 0.002 0.000 1.201 399 C CA 0.466 59.506 59.018 0.037 0.000 1.410 399 C CB -0.367 27.420 27.740 0.077 0.000 2.070 399 C HN 1.095 nan 8.230 nan 0.000 0.445 400 E N 1.851 122.059 120.200 0.014 0.000 3.811 400 E HA -0.310 4.147 4.350 0.178 0.000 0.301 400 E C 0.366 176.889 176.600 -0.129 0.000 0.657 400 E CA 2.174 58.583 56.400 0.014 0.000 1.066 400 E CB -2.631 nan 29.700 nan 0.000 1.589 400 E HN 1.512 nan 8.360 nan 0.000 0.431 401 T N -2.513 111.873 114.554 -0.280 0.000 2.762 401 T HA 0.646 5.103 4.350 0.178 0.000 0.303 401 T C 1.370 175.945 174.700 -0.209 0.000 0.977 401 T CA 0.788 62.630 62.100 -0.430 0.000 0.961 401 T CB 0.711 69.159 68.868 -0.700 0.000 0.944 401 T HN 2.255 nan 8.240 nan 0.000 0.481 402 G N 3.391 112.119 108.800 -0.121 0.000 2.512 402 G HA2 0.107 4.174 3.960 0.178 0.000 0.240 402 G HA3 0.107 4.174 3.960 0.178 0.000 0.240 402 G C -0.116 174.774 174.900 -0.016 0.000 1.246 402 G CA -0.020 45.057 45.100 -0.038 0.000 0.919 402 G HN 1.972 nan 8.290 nan 0.000 0.577 403 T N -2.969 111.587 114.554 0.003 0.000 2.841 403 T HA 0.710 5.167 4.350 0.178 0.000 0.296 403 T C -2.228 172.477 174.700 0.008 0.000 1.166 403 T CA -0.562 61.542 62.100 0.006 0.000 1.007 403 T CB 2.345 71.220 68.868 0.011 0.000 1.253 403 T HN 0.369 nan 8.240 nan 0.000 0.511 404 P HA -0.044 nan 4.420 nan 0.000 0.221 404 P C 1.150 178.452 177.300 0.002 0.000 1.145 404 P CA 0.934 64.036 63.100 0.003 0.000 0.795 404 P CB 0.278 31.978 31.700 -0.001 0.000 0.775 405 E N -0.741 119.462 120.200 0.005 0.000 2.140 405 E HA -0.041 4.416 4.350 0.178 0.000 0.191 405 E C 0.432 177.037 176.600 0.009 0.000 0.973 405 E CA 0.578 56.980 56.400 0.003 0.000 0.829 405 E CB 0.191 29.892 29.700 0.003 0.000 0.781 405 E HN 0.222 nan 8.360 nan 0.000 0.466 406 Q N 1.231 121.043 119.800 0.020 0.000 2.771 406 Q HA 0.318 4.765 4.340 0.178 0.000 0.247 406 Q C -2.582 173.452 176.000 0.056 0.000 0.986 406 Q CA -2.144 53.680 55.803 0.035 0.000 0.713 406 Q CB 2.097 30.857 28.738 0.036 0.000 1.241 406 Q HN 0.079 nan 8.270 nan 0.000 0.488 407 P HA 0.307 nan 4.420 nan 0.000 0.280 407 P C 0.299 177.698 177.300 0.164 0.000 1.244 407 P CA 0.432 63.581 63.100 0.082 0.000 0.784 407 P CB 1.300 33.046 31.700 0.077 0.000 0.913 408 G N 1.442 110.248 108.800 0.011 0.000 2.698 408 G HA2 -0.120 3.947 3.960 0.178 0.000 0.225 408 G HA3 -0.120 3.947 3.960 0.178 0.000 0.225 408 G C -1.268 173.542 174.900 -0.150 0.000 1.345 408 G CA -0.521 44.462 45.100 -0.195 0.000 0.871 408 G HN 0.776 nan 8.290 nan 0.000 0.540 409 K N -0.272 119.938 120.400 -0.316 0.000 2.471 409 K HA 0.629 5.056 4.320 0.178 0.000 0.252 409 K C -0.694 175.959 176.600 0.088 0.000 0.938 409 K CA -0.712 55.555 56.287 -0.033 0.000 0.796 409 K CB 1.730 34.236 32.500 0.011 0.000 1.161 409 K HN 0.674 nan 8.250 nan 0.000 0.425 410 Q N 3.151 123.099 119.800 0.247 0.000 2.347 410 Q HA 0.340 4.787 4.340 0.178 0.000 0.262 410 Q C -1.306 174.834 176.000 0.233 0.000 0.980 410 Q CA -0.457 55.535 55.803 0.315 0.000 0.867 410 Q CB 1.016 29.965 28.738 0.351 0.000 1.242 410 Q HN 0.560 nan 8.270 nan 0.000 0.453 411 N N 3.097 121.924 118.700 0.211 0.000 2.524 411 N HA 0.507 5.355 4.740 0.178 0.000 0.283 411 N C -1.062 174.526 175.510 0.130 0.000 1.142 411 N CA -0.146 53.020 53.050 0.193 0.000 0.984 411 N CB 0.824 39.445 38.487 0.222 0.000 1.155 411 N HN 0.573 nan 8.380 nan 0.000 0.467 412 L N 2.136 123.412 121.223 0.088 0.000 2.381 412 L HA 0.572 5.019 4.340 0.178 0.000 0.268 412 L C -2.119 174.773 176.870 0.035 0.000 0.997 412 L CA -1.904 52.943 54.840 0.011 0.000 0.818 412 L CB 2.393 44.408 42.059 -0.073 0.000 1.310 412 L HN 0.367 nan 8.230 nan 0.000 0.416 413 P HA 0.351 nan 4.420 nan 0.000 0.272 413 P C -0.546 176.786 177.300 0.053 0.000 1.230 413 P CA -0.030 63.100 63.100 0.051 0.000 0.788 413 P CB 1.394 33.120 31.700 0.044 0.000 0.949 414 G N -1.064 107.790 108.800 0.090 0.000 2.547 414 G HA2 0.417 4.485 3.960 0.178 0.000 0.291 414 G HA3 0.417 4.485 3.960 0.178 0.000 0.291 414 G C 0.359 175.332 174.900 0.122 0.000 1.471 414 G CA -0.057 45.096 45.100 0.088 0.000 0.798 414 G HN 0.367 nan 8.290 nan 0.000 0.504 415 A N -0.449 122.421 122.820 0.083 0.000 2.019 415 A HA 0.128 4.555 4.320 0.178 0.000 0.219 415 A C 1.310 178.946 177.584 0.087 0.000 1.164 415 A CA 1.893 53.969 52.037 0.065 0.000 0.644 415 A CB -0.185 18.826 19.000 0.018 0.000 0.805 415 A HN 0.631 nan 8.150 nan 0.000 0.449 416 E N -0.404 119.881 120.200 0.142 0.000 2.685 416 E HA 0.182 4.639 4.350 0.178 0.000 0.208 416 E C -0.613 176.308 176.600 0.536 0.000 0.996 416 E CA -0.243 56.285 56.400 0.214 0.000 1.054 416 E CB 0.482 30.228 29.700 0.076 0.000 1.075 416 E HN 0.442 nan 8.360 nan 0.000 0.460 417 E N 0.428 120.927 120.200 0.498 0.000 2.355 417 E HA 0.404 4.861 4.350 0.178 0.000 0.261 417 E C 0.314 177.097 176.600 0.306 0.000 0.943 417 E CA -0.805 55.865 56.400 0.451 0.000 0.806 417 E CB 1.366 31.227 29.700 0.268 0.000 1.286 417 E HN 0.160 nan 8.360 nan 0.000 0.424 418 G N 0.334 109.053 108.800 -0.135 0.000 2.684 418 G HA2 0.067 4.134 3.960 0.178 0.000 0.255 418 G HA3 0.067 4.134 3.960 0.178 0.000 0.255 418 G C -0.037 174.817 174.900 -0.077 0.000 1.219 418 G CA -0.265 44.607 45.100 -0.381 0.000 0.901 418 G HN 0.259 nan 8.290 nan 0.000 0.548 419 D N -0.674 119.675 120.400 -0.085 0.000 2.371 419 D HA 0.331 5.078 4.640 0.178 0.000 0.242 419 D C 1.040 177.400 176.300 0.101 0.000 1.218 419 D CA 0.321 54.347 54.000 0.044 0.000 0.945 419 D CB 0.615 41.465 40.800 0.084 0.000 1.137 419 D HN 0.453 nan 8.370 nan 0.000 0.464 420 G N 0.015 108.878 108.800 0.106 0.000 2.340 420 G HA2 0.327 4.395 3.960 0.178 0.000 0.245 420 G HA3 0.327 4.395 3.960 0.178 0.000 0.245 420 G C -0.824 174.191 174.900 0.191 0.000 1.294 420 G CA 0.220 45.386 45.100 0.109 0.000 0.896 420 G HN 0.288 nan 8.290 nan 0.000 0.522 421 F N 1.397 121.321 119.950 -0.043 0.000 2.719 421 F HA 0.602 5.238 4.527 0.182 0.000 0.309 421 F C -1.625 174.078 175.800 -0.162 0.000 1.138 421 F CA -1.202 56.718 58.000 -0.133 0.000 0.943 421 F CB 1.965 40.827 39.000 -0.230 0.000 1.304 421 F HN 0.499 nan 8.300 nan 0.000 0.445 422 F N 4.073 123.640 119.950 -0.638 0.000 2.574 422 F HA 0.679 5.319 4.527 0.188 0.000 0.313 422 F C -2.126 173.352 175.800 -0.536 0.000 1.130 422 F CA -0.889 56.834 58.000 -0.462 0.000 0.936 422 F CB 1.278 40.107 39.000 -0.284 0.000 1.219 422 F HN 0.345 nan 8.300 nan 0.000 0.445 423 Y N 3.773 123.626 120.300 -0.744 0.000 2.446 423 Y HA 0.819 5.478 4.550 0.182 0.000 0.345 423 Y C -0.375 174.918 175.900 -1.011 0.000 0.984 423 Y CA -1.298 56.423 58.100 -0.633 0.000 1.058 423 Y CB 2.063 40.274 38.460 -0.414 0.000 1.220 423 Y HN 0.780 nan 8.280 nan 0.000 0.455 424 A N 1.485 124.087 122.820 -0.363 0.000 2.381 424 A HA 0.709 5.136 4.320 0.178 0.000 0.299 424 A C -1.179 176.351 177.584 -0.089 0.000 1.049 424 A CA -1.011 50.881 52.037 -0.242 0.000 0.715 424 A CB 0.860 19.857 19.000 -0.006 0.000 1.222 424 A HN 0.509 nan 8.150 nan 0.000 0.428 425 K N 2.148 122.465 120.400 -0.139 0.000 2.206 425 K HA 0.873 5.300 4.320 0.178 0.000 0.264 425 K C -0.904 175.728 176.600 0.054 0.000 0.967 425 K CA -0.524 55.761 56.287 -0.003 0.000 0.844 425 K CB 1.203 33.709 32.500 0.010 0.000 1.099 425 K HN 0.620 nan 8.250 nan 0.000 0.441 426 L N 1.886 123.189 121.223 0.134 0.000 2.371 426 L HA 0.714 5.161 4.340 0.178 0.000 0.262 426 L C -0.403 176.627 176.870 0.266 0.000 1.006 426 L CA -1.399 53.559 54.840 0.197 0.000 0.818 426 L CB 2.057 44.253 42.059 0.229 0.000 1.354 426 L HN 0.825 nan 8.230 nan 0.000 0.415 427 I N -0.971 119.774 120.570 0.291 0.000 2.647 427 I HA 0.498 4.775 4.170 0.178 0.000 0.295 427 I C -0.606 175.717 176.117 0.344 0.000 1.078 427 I CA -0.892 60.560 61.300 0.254 0.000 1.048 427 I CB 1.996 40.092 38.000 0.160 0.000 1.239 427 I HN 0.470 nan 8.210 nan 0.000 0.421 428 K N 4.495 125.026 120.400 0.218 0.000 2.222 428 K HA 0.453 4.880 4.320 0.178 0.000 0.243 428 K C 0.240 176.911 176.600 0.118 0.000 1.160 428 K CA -0.199 56.200 56.287 0.187 0.000 1.090 428 K CB 0.058 32.445 32.500 -0.189 0.000 1.694 428 K HN 0.778 nan 8.250 nan 0.000 0.361 429 K N 0.000 120.493 120.400 0.155 0.000 2.780 429 K HA 0.000 4.427 4.320 0.178 0.000 0.191 429 K CA 0.000 56.346 56.287 0.099 0.000 0.838 429 K CB 0.000 32.555 32.500 0.091 0.000 1.064 429 K HN 0.000 nan 8.250 nan 0.000 0.543