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 1eb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DALHDQASAL FKPIPEQVTE LRGQPISEQQ RELGKKLFFD PRLSRSHVLS DATA SEQUENCE CNTCHNVGTG GADNVPTSVG HGWQKGPRNS PTVFNAVFNA AQFWDGRAKD DATA SEQUENCE LGEQAKGPIQ NSVEMHSTPQ LVEQTLGSIP EYVDAFRKAF PKAGKPVSFD DATA SEQUENCE NMALAIEAYE ATLVTPDSPF DLYLKGDDKA LDAQQKKGLK AFMDSGCSAC DATA SEQUENCE HNGINLGGQA YFPFGLVKKP DAXXXXXXDK GRFAVTKTQS DEYVFRAAPL DATA SEQUENCE RNVALTAPYF HSGQVWELKD AVAIMGNAQL GKQLAPDDVE NIVAFLHSLS DATA SEQUENCE GKQPRVEYPL LPASTETTPR PAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.354 176.300 0.091 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.855 40.800 0.092 0.000 0.688 2 A N 2.971 125.837 122.820 0.076 0.000 1.940 2 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 2 A C 1.994 179.642 177.584 0.107 0.000 1.176 2 A CA 1.541 53.623 52.037 0.075 0.000 0.631 2 A CB -0.268 18.763 19.000 0.052 0.000 0.814 2 A HN 0.508 nan 8.150 nan 0.000 0.446 3 L N -0.748 120.559 121.223 0.139 0.000 1.994 3 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 3 L C 2.319 179.337 176.870 0.245 0.000 1.071 3 L CA 2.822 57.767 54.840 0.175 0.000 0.745 3 L CB -0.995 41.178 42.059 0.189 0.000 0.892 3 L HN 0.639 nan 8.230 nan 0.000 0.431 4 H N -1.105 118.072 119.070 0.179 0.000 2.489 4 H HA -0.150 4.406 4.556 -0.001 0.000 0.293 4 H C 1.727 177.076 175.328 0.036 0.000 1.066 4 H CA 1.721 57.821 56.048 0.087 0.000 1.305 4 H CB 0.106 29.799 29.762 -0.115 0.000 1.386 4 H HN 0.466 nan 8.280 nan 0.000 0.551 5 D N 0.225 120.737 120.400 0.187 0.000 2.077 5 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 5 D C 2.248 178.572 176.300 0.041 0.000 0.986 5 D CA 1.707 55.774 54.000 0.111 0.000 0.829 5 D CB -0.296 40.551 40.800 0.078 0.000 0.983 5 D HN 0.756 nan 8.370 nan 0.000 0.453 6 Q N 0.798 120.624 119.800 0.042 0.000 2.224 6 Q HA 0.031 4.371 4.340 -0.001 0.000 0.203 6 Q C 2.096 178.083 176.000 -0.022 0.000 0.970 6 Q CA 1.279 57.083 55.803 0.002 0.000 0.865 6 Q CB -0.175 28.570 28.738 0.013 0.000 0.922 6 Q HN 0.105 nan 8.270 nan 0.000 0.445 7 A N 1.887 124.747 122.820 0.067 0.000 1.851 7 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 7 A C 2.365 179.954 177.584 0.009 0.000 1.195 7 A CA 1.901 54.051 52.037 0.189 0.000 0.622 7 A CB -0.958 18.226 19.000 0.306 0.000 0.831 7 A HN 0.420 nan 8.150 nan 0.000 0.444 8 S N -0.149 115.482 115.700 -0.116 0.000 2.440 8 S HA -0.019 4.451 4.470 -0.001 0.000 0.238 8 S C 2.037 176.577 174.600 -0.101 0.000 1.010 8 S CA 1.051 59.174 58.200 -0.128 0.000 0.972 8 S CB -0.365 62.758 63.200 -0.128 0.000 0.774 8 S HN 0.793 nan 8.310 nan 0.000 0.501 9 A N 0.730 123.480 122.820 -0.117 0.000 1.970 9 A HA 0.213 4.532 4.320 -0.001 0.000 0.216 9 A C 1.940 179.407 177.584 -0.196 0.000 1.170 9 A CA 0.721 52.686 52.037 -0.120 0.000 0.645 9 A CB -0.254 18.689 19.000 -0.094 0.000 0.816 9 A HN 0.470 nan 8.150 nan 0.000 0.447 10 L N -2.228 118.763 121.223 -0.387 0.000 2.408 10 L HA 0.270 4.609 4.340 -0.001 0.000 0.215 10 L C 0.102 176.578 176.870 -0.657 0.000 1.081 10 L CA 0.017 54.460 54.840 -0.662 0.000 0.840 10 L CB 0.041 41.405 42.059 -1.158 0.000 1.002 10 L HN 0.328 nan 8.230 nan 0.000 0.468 11 F N -0.868 119.140 119.950 0.097 0.000 2.618 11 F HA 0.554 5.080 4.527 -0.001 0.000 0.332 11 F C 0.019 175.820 175.800 0.002 0.000 1.061 11 F CA -0.951 57.114 58.000 0.108 0.000 0.974 11 F CB 1.559 40.720 39.000 0.268 0.000 1.310 11 F HN -0.351 nan 8.300 nan 0.000 0.491 12 K N 1.852 122.370 120.400 0.196 0.000 2.527 12 K HA 0.465 4.784 4.320 -0.001 0.000 0.260 12 K C -3.223 173.365 176.600 -0.019 0.000 0.937 12 K CA -1.881 54.420 56.287 0.024 0.000 0.826 12 K CB 2.737 35.226 32.500 -0.018 0.000 1.359 12 K HN 0.222 nan 8.250 nan 0.000 0.434 13 P HA 0.226 nan 4.420 nan 0.000 0.282 13 P C -0.341 176.879 177.300 -0.133 0.000 1.259 13 P CA -0.646 62.397 63.100 -0.095 0.000 0.826 13 P CB 0.768 32.406 31.700 -0.104 0.000 1.064 14 I N 3.282 123.785 120.570 -0.111 0.000 2.533 14 I HA 0.114 4.283 4.170 -0.001 0.000 0.284 14 I C -1.490 174.565 176.117 -0.103 0.000 1.109 14 I CA -2.046 59.167 61.300 -0.145 0.000 1.412 14 I CB -0.142 37.845 38.000 -0.021 0.000 1.396 14 I HN 0.237 nan 8.210 nan 0.000 0.543 15 P HA 0.033 nan 4.420 nan 0.000 0.269 15 P C 0.364 177.658 177.300 -0.010 0.000 1.217 15 P CA -0.136 62.930 63.100 -0.057 0.000 0.783 15 P CB 0.889 32.566 31.700 -0.038 0.000 0.898 16 E N 0.457 120.648 120.200 -0.015 0.000 2.204 16 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 16 E C 0.595 177.190 176.600 -0.008 0.000 0.989 16 E CA 1.265 57.656 56.400 -0.015 0.000 0.824 16 E CB -0.087 29.601 29.700 -0.021 0.000 0.756 16 E HN 0.652 nan 8.360 nan 0.000 0.477 17 Q N -1.363 118.442 119.800 0.007 0.000 2.574 17 Q HA 0.419 4.759 4.340 -0.001 0.000 0.265 17 Q C -0.934 175.084 176.000 0.030 0.000 0.975 17 Q CA -0.636 55.171 55.803 0.007 0.000 0.923 17 Q CB 1.670 30.399 28.738 -0.015 0.000 1.518 17 Q HN -0.054 nan 8.270 nan 0.000 0.401 18 V N 0.773 120.707 119.914 0.034 0.000 2.427 18 V HA 0.695 4.815 4.120 -0.001 0.000 0.286 18 V C 0.249 176.346 176.094 0.004 0.000 1.034 18 V CA 0.654 62.981 62.300 0.045 0.000 0.893 18 V CB 1.427 33.292 31.823 0.070 0.000 0.982 18 V HN 1.094 nan 8.190 nan 0.000 0.452 19 T N 1.472 116.030 114.554 0.006 0.000 3.010 19 T HA 0.376 4.725 4.350 -0.001 0.000 0.257 19 T C 0.340 175.037 174.700 -0.006 0.000 1.020 19 T CA 0.345 62.441 62.100 -0.006 0.000 0.938 19 T CB 0.033 68.897 68.868 -0.006 0.000 1.049 19 T HN 0.793 nan 8.240 nan 0.000 0.522 20 E N 0.114 120.315 120.200 0.003 0.000 2.317 20 E HA 0.646 4.995 4.350 -0.001 0.000 0.270 20 E C -2.208 174.395 176.600 0.005 0.000 0.885 20 E CA -1.032 55.370 56.400 0.004 0.000 0.760 20 E CB 1.980 31.685 29.700 0.008 0.000 1.227 20 E HN 0.098 nan 8.360 nan 0.000 0.434 21 L N 3.873 125.099 121.223 0.005 0.000 2.516 21 L HA 0.431 4.770 4.340 -0.001 0.000 0.267 21 L C -0.520 176.357 176.870 0.012 0.000 0.957 21 L CA 0.019 54.861 54.840 0.003 0.000 0.860 21 L CB 1.284 43.340 42.059 -0.005 0.000 1.265 21 L HN 0.717 nan 8.230 nan 0.000 0.403 22 R N 3.336 123.842 120.500 0.010 0.000 3.525 22 R HA -0.197 4.142 4.340 -0.001 0.000 0.276 22 R C 0.962 177.272 176.300 0.017 0.000 1.116 22 R CA 0.770 56.878 56.100 0.014 0.000 0.745 22 R CB -1.970 28.340 30.300 0.017 0.000 1.185 22 R HN 1.241 nan 8.270 nan 0.000 0.454 23 G N -0.510 108.299 108.800 0.015 0.000 2.168 23 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 23 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 23 G C -0.117 174.792 174.900 0.016 0.000 0.997 23 G CA 0.811 45.920 45.100 0.014 0.000 0.708 23 G HN 0.385 nan 8.290 nan 0.000 0.520 24 Q N 0.123 119.934 119.800 0.018 0.000 2.353 24 Q HA 0.598 4.937 4.340 -0.001 0.000 0.268 24 Q C -2.374 173.631 176.000 0.008 0.000 1.045 24 Q CA -2.152 53.663 55.803 0.019 0.000 0.811 24 Q CB 2.836 31.596 28.738 0.036 0.000 1.305 24 Q HN 0.213 nan 8.270 nan 0.000 0.447 25 P HA 0.170 nan 4.420 nan 0.000 0.275 25 P C -0.615 176.671 177.300 -0.023 0.000 1.227 25 P CA 0.027 63.120 63.100 -0.011 0.000 0.781 25 P CB 0.796 32.488 31.700 -0.014 0.000 0.906 26 I N 2.376 122.929 120.570 -0.027 0.000 2.337 26 I HA 0.075 4.245 4.170 -0.001 0.000 0.291 26 I C 1.427 177.510 176.117 -0.055 0.000 1.046 26 I CA -0.159 61.116 61.300 -0.041 0.000 1.324 26 I CB 0.684 38.664 38.000 -0.033 0.000 1.409 26 I HN 0.381 nan 8.210 nan 0.000 0.494 27 S N 4.874 120.523 115.700 -0.086 0.000 2.669 27 S HA 0.267 4.736 4.470 -0.001 0.000 0.270 27 S C 0.879 175.429 174.600 -0.084 0.000 1.225 27 S CA -0.642 57.504 58.200 -0.090 0.000 0.991 27 S CB 1.793 64.916 63.200 -0.127 0.000 0.987 27 S HN 0.545 nan 8.310 nan 0.000 0.552 28 E N 0.702 120.860 120.200 -0.070 0.000 2.152 28 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 28 E C 2.006 178.561 176.600 -0.075 0.000 0.983 28 E CA 1.069 57.435 56.400 -0.057 0.000 0.818 28 E CB -0.352 29.322 29.700 -0.044 0.000 0.758 28 E HN 0.723 nan 8.360 nan 0.000 0.467 29 Q N 0.593 120.330 119.800 -0.105 0.000 2.084 29 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 29 Q C 2.158 178.059 176.000 -0.165 0.000 0.978 29 Q CA 1.363 57.089 55.803 -0.129 0.000 0.844 29 Q CB -0.211 28.436 28.738 -0.152 0.000 0.898 29 Q HN 0.329 nan 8.270 nan 0.000 0.426 30 Q N 0.048 119.721 119.800 -0.211 0.000 2.050 30 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 30 Q C 2.169 178.121 176.000 -0.081 0.000 0.980 30 Q CA 1.197 56.870 55.803 -0.216 0.000 0.840 30 Q CB -0.140 28.450 28.738 -0.247 0.000 0.898 30 Q HN 0.300 nan 8.270 nan 0.000 0.424 31 R N 0.421 120.896 120.500 -0.042 0.000 2.083 31 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 31 R C 2.204 178.517 176.300 0.022 0.000 1.137 31 R CA 1.182 57.307 56.100 0.043 0.000 0.951 31 R CB -0.126 30.200 30.300 0.045 0.000 0.851 31 R HN 0.241 nan 8.270 nan 0.000 0.434 32 E N 0.802 120.980 120.200 -0.037 0.000 2.051 32 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 32 E C 2.019 178.565 176.600 -0.089 0.000 0.991 32 E CA 0.855 57.213 56.400 -0.070 0.000 0.799 32 E CB -0.303 29.358 29.700 -0.066 0.000 0.748 32 E HN 0.139 nan 8.360 nan 0.000 0.449 33 L N 0.798 121.968 121.223 -0.089 0.000 2.046 33 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 33 L C 2.146 178.982 176.870 -0.057 0.000 1.077 33 L CA 2.379 57.164 54.840 -0.091 0.000 0.747 33 L CB -0.988 40.949 42.059 -0.204 0.000 0.896 33 L HN 0.120 nan 8.230 nan 0.000 0.432 34 G N -0.822 107.954 108.800 -0.040 0.000 2.422 34 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 34 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 34 G C 1.721 176.566 174.900 -0.092 0.000 1.146 34 G CA 0.860 45.976 45.100 0.027 0.000 0.769 34 G HN 0.465 nan 8.290 nan 0.000 0.547 35 K N 0.483 120.644 120.400 -0.399 0.000 2.026 35 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 35 K C 2.495 179.013 176.600 -0.137 0.000 1.048 35 K CA 1.331 57.119 56.287 -0.832 0.000 0.929 35 K CB -0.167 31.831 32.500 -0.837 0.000 0.713 35 K HN 0.200 nan 8.250 nan 0.000 0.439 36 K N 0.548 120.927 120.400 -0.036 0.000 2.009 36 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 36 K C 2.148 178.878 176.600 0.217 0.000 1.049 36 K CA 1.780 58.139 56.287 0.119 0.000 0.929 36 K CB -0.238 32.366 32.500 0.174 0.000 0.714 36 K HN 0.165 nan 8.250 nan 0.000 0.440 37 L N -0.162 121.163 121.223 0.169 0.000 2.083 37 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 37 L C 2.377 179.335 176.870 0.148 0.000 1.083 37 L CA 0.987 55.907 54.840 0.134 0.000 0.752 37 L CB -0.434 41.672 42.059 0.079 0.000 0.899 37 L HN 0.127 nan 8.230 nan 0.000 0.433 38 F N -0.197 119.752 119.950 -0.000 0.000 2.269 38 F HA -0.200 4.327 4.527 -0.001 0.000 0.301 38 F C 1.779 177.446 175.800 -0.222 0.000 1.082 38 F CA 1.437 59.390 58.000 -0.079 0.000 1.360 38 F CB 0.002 38.961 39.000 -0.069 0.000 1.041 38 F HN -0.090 nan 8.300 nan 0.000 0.512 39 F N -0.934 119.053 119.950 0.062 0.000 2.721 39 F HA 0.133 4.660 4.527 -0.001 0.000 0.301 39 F C 0.700 176.498 175.800 -0.004 0.000 1.096 39 F CA -0.245 57.736 58.000 -0.031 0.000 1.308 39 F CB -0.097 38.819 39.000 -0.139 0.000 1.086 39 F HN -0.299 nan 8.300 nan 0.000 0.587 40 D N 2.787 123.292 120.400 0.175 0.000 2.338 40 D HA 0.068 4.708 4.640 -0.001 0.000 0.255 40 D C -1.565 174.765 176.300 0.049 0.000 1.237 40 D CA -1.843 52.240 54.000 0.138 0.000 0.883 40 D CB 1.326 42.227 40.800 0.170 0.000 1.087 40 D HN 0.049 nan 8.370 nan 0.000 0.485 41 P HA -0.058 nan 4.420 nan 0.000 0.230 41 P C 0.864 178.146 177.300 -0.029 0.000 1.158 41 P CA 0.330 63.435 63.100 0.009 0.000 0.769 41 P CB 0.366 32.093 31.700 0.045 0.000 0.807 42 R N -0.233 120.199 120.500 -0.112 0.000 2.357 42 R HA 0.110 4.450 4.340 -0.001 0.000 0.202 42 R C 1.968 178.219 176.300 -0.082 0.000 1.047 42 R CA 0.294 56.217 56.100 -0.297 0.000 1.034 42 R CB -0.535 29.528 30.300 -0.394 0.000 0.875 42 R HN 0.295 nan 8.270 nan 0.000 0.473 43 L N 0.409 121.625 121.223 -0.012 0.000 2.554 43 L HA 0.040 4.379 4.340 -0.001 0.000 0.226 43 L C 0.616 177.530 176.870 0.073 0.000 1.137 43 L CA 0.231 55.090 54.840 0.032 0.000 0.863 43 L CB -0.160 41.918 42.059 0.032 0.000 0.985 43 L HN 0.097 nan 8.230 nan 0.000 0.451 44 S N -1.323 114.427 115.700 0.083 0.000 2.475 44 S HA 0.294 4.763 4.470 -0.001 0.000 0.298 44 S C 0.885 175.601 174.600 0.193 0.000 1.119 44 S CA -0.817 57.452 58.200 0.116 0.000 1.085 44 S CB 2.363 65.585 63.200 0.037 0.000 1.028 44 S HN 0.118 nan 8.310 nan 0.000 0.489 45 R N 1.529 122.119 120.500 0.149 0.000 2.133 45 R HA -0.159 4.180 4.340 -0.001 0.000 0.247 45 R C 1.996 178.331 176.300 0.059 0.000 1.151 45 R CA 2.132 58.300 56.100 0.113 0.000 0.971 45 R CB -0.615 29.721 30.300 0.060 0.000 0.866 45 R HN 0.885 nan 8.270 nan 0.000 0.447 46 S N -1.556 114.184 115.700 0.067 0.000 2.562 46 S HA -0.050 4.419 4.470 -0.001 0.000 0.221 46 S C 0.227 174.881 174.600 0.091 0.000 0.975 46 S CA 0.613 58.820 58.200 0.011 0.000 0.918 46 S CB -0.348 62.866 63.200 0.023 0.000 0.772 46 S HN 0.634 nan 8.310 nan 0.000 0.531 47 H N -0.709 118.371 119.070 0.018 0.000 2.958 47 H HA -0.123 4.433 4.556 -0.001 0.000 0.274 47 H C 0.761 176.099 175.328 0.017 0.000 1.184 47 H CA 0.476 56.538 56.048 0.025 0.000 1.143 47 H CB -1.949 27.834 29.762 0.035 0.000 1.297 47 H HN 0.591 nan 8.280 nan 0.000 0.356 48 V N -2.848 117.131 119.914 0.108 0.000 3.604 48 V HA 0.346 4.465 4.120 -0.001 0.000 0.277 48 V C 0.666 176.758 176.094 -0.004 0.000 1.399 48 V CA 0.038 62.368 62.300 0.050 0.000 1.034 48 V CB 0.837 32.679 31.823 0.031 0.000 0.824 48 V HN 0.142 nan 8.190 nan 0.000 0.439 49 L N 2.507 123.705 121.223 -0.043 0.000 2.322 49 L HA 0.796 5.135 4.340 -0.001 0.000 0.281 49 L C 0.046 176.845 176.870 -0.117 0.000 1.014 49 L CA -0.058 54.707 54.840 -0.125 0.000 0.815 49 L CB 2.054 43.949 42.059 -0.273 0.000 1.247 49 L HN 0.478 nan 8.230 nan 0.000 0.421 50 S N 0.118 115.731 115.700 -0.146 0.000 2.632 50 S HA 0.306 4.775 4.470 -0.001 0.000 0.289 50 S C 0.749 175.158 174.600 -0.318 0.000 1.115 50 S CA -0.843 57.243 58.200 -0.190 0.000 0.889 50 S CB 1.456 64.566 63.200 -0.149 0.000 1.116 50 S HN 0.658 nan 8.310 nan 0.000 0.486 51 C N 1.395 120.399 119.300 -0.494 0.000 2.413 51 C HA -0.069 4.391 4.460 -0.001 0.000 0.276 51 C C 2.732 177.310 174.990 -0.687 0.000 1.248 51 C CA 1.221 59.860 59.018 -0.631 0.000 1.742 51 C CB -1.745 25.281 27.740 -1.190 0.000 2.017 51 C HN 1.000 nan 8.230 nan 0.000 0.481 52 N N 0.534 118.693 118.700 -0.901 0.000 2.364 52 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 52 N C 1.389 176.782 175.510 -0.195 0.000 1.022 52 N CA 1.528 54.282 53.050 -0.493 0.000 0.883 52 N CB -0.053 38.092 38.487 -0.570 0.000 0.965 52 N HN 0.527 nan 8.380 nan 0.000 0.438 53 T N -0.124 114.313 114.554 -0.196 0.000 2.684 53 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 53 T C 1.980 176.603 174.700 -0.129 0.000 1.036 53 T CA 1.346 63.378 62.100 -0.113 0.000 1.148 53 T CB -0.264 68.530 68.868 -0.124 0.000 0.863 53 T HN 0.439 nan 8.240 nan 0.000 0.436 54 C N 0.086 119.257 119.300 -0.216 0.000 2.674 54 C HA 0.165 4.624 4.460 -0.001 0.000 0.276 54 C C 1.079 175.830 174.990 -0.399 0.000 1.300 54 C CA -0.492 58.342 59.018 -0.305 0.000 1.732 54 C CB -0.665 26.834 27.740 -0.402 0.000 2.076 54 C HN 0.550 nan 8.230 nan 0.000 0.548 55 H N 1.334 120.365 119.070 -0.065 0.000 2.351 55 H HA 0.208 4.763 4.556 -0.001 0.000 0.232 55 H C -0.232 175.092 175.328 -0.006 0.000 1.452 55 H CA -0.257 55.773 56.048 -0.030 0.000 1.236 55 H CB -0.392 29.399 29.762 0.049 0.000 1.579 55 H HN 0.286 nan 8.280 nan 0.000 0.535 56 N N 2.289 121.012 118.700 0.039 0.000 2.418 56 N HA -0.078 4.662 4.740 -0.001 0.000 0.277 56 N C 1.593 177.165 175.510 0.104 0.000 1.317 56 N CA 0.142 53.240 53.050 0.079 0.000 0.922 56 N CB 0.833 39.355 38.487 0.059 0.000 1.194 56 N HN 0.300 nan 8.380 nan 0.000 0.485 57 V N 2.383 122.437 119.914 0.234 0.000 3.026 57 V HA 0.016 4.136 4.120 -0.001 0.000 0.265 57 V C 1.711 178.006 176.094 0.335 0.000 1.121 57 V CA 1.826 64.332 62.300 0.343 0.000 1.142 57 V CB -0.754 31.349 31.823 0.467 0.000 0.730 57 V HN 0.530 nan 8.190 nan 0.000 0.503 58 G N 0.819 109.768 108.800 0.248 0.000 2.777 58 G HA2 0.098 4.057 3.960 -0.001 0.000 0.211 58 G HA3 0.098 4.057 3.960 -0.001 0.000 0.211 58 G C 0.959 175.953 174.900 0.156 0.000 1.149 58 G CA 0.853 46.078 45.100 0.208 0.000 0.785 58 G HN 0.753 nan 8.290 nan 0.000 0.536 59 T N -3.484 111.139 114.554 0.115 0.000 3.532 59 T HA 0.489 4.838 4.350 -0.001 0.000 0.241 59 T C 1.153 175.866 174.700 0.021 0.000 1.238 59 T CA 0.362 62.506 62.100 0.074 0.000 1.405 59 T CB 0.419 69.321 68.868 0.056 0.000 0.971 59 T HN 1.067 nan 8.240 nan 0.000 0.640 60 G N 0.580 109.412 108.800 0.054 0.000 2.162 60 G HA2 0.050 4.009 3.960 -0.001 0.000 0.260 60 G HA3 0.050 4.009 3.960 -0.001 0.000 0.260 60 G C 1.150 175.744 174.900 -0.510 0.000 0.976 60 G CA 0.370 45.447 45.100 -0.040 0.000 0.655 60 G HN 2.076 nan 8.290 nan 0.000 0.533 61 G N -1.826 106.613 108.800 -0.602 0.000 2.162 61 G HA2 0.262 4.221 3.960 -0.001 0.000 0.260 61 G HA3 0.262 4.221 3.960 -0.001 0.000 0.260 61 G C 0.589 175.320 174.900 -0.281 0.000 0.976 61 G CA 1.263 45.869 45.100 -0.825 0.000 0.655 61 G HN 2.412 nan 8.290 nan 0.000 0.533 62 A N -0.461 122.264 122.820 -0.157 0.000 2.479 62 A HA 0.738 5.057 4.320 -0.001 0.000 0.296 62 A C 0.753 178.302 177.584 -0.058 0.000 1.121 62 A CA 0.551 52.552 52.037 -0.060 0.000 0.743 62 A CB 0.932 19.899 19.000 -0.054 0.000 1.323 62 A HN 0.503 nan 8.150 nan 0.000 0.415 63 D N -0.049 120.309 120.400 -0.070 0.000 2.323 63 D HA -0.048 4.591 4.640 -0.001 0.000 0.209 63 D C 0.014 176.301 176.300 -0.021 0.000 0.973 63 D CA 0.591 54.563 54.000 -0.047 0.000 0.874 63 D CB -0.251 40.510 40.800 -0.066 0.000 0.930 63 D HN 0.384 nan 8.370 nan 0.000 0.521 64 N N -0.699 117.973 118.700 -0.046 0.000 2.735 64 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 64 N C -0.531 174.981 175.510 0.002 0.000 1.083 64 N CA 1.088 54.108 53.050 -0.051 0.000 0.703 64 N CB -1.836 36.651 38.487 -0.001 0.000 1.005 64 N HN 0.494 nan 8.380 nan 0.000 0.550 65 V N -4.990 114.911 119.914 -0.021 0.000 2.864 65 V HA 0.605 4.725 4.120 -0.001 0.000 0.314 65 V C -1.494 174.560 176.094 -0.068 0.000 1.073 65 V CA -1.833 60.490 62.300 0.038 0.000 0.956 65 V CB 2.103 33.957 31.823 0.052 0.000 1.023 65 V HN -0.266 nan 8.190 nan 0.000 0.435 66 P HA -0.121 nan 4.420 nan 0.000 0.216 66 P C 0.613 177.850 177.300 -0.104 0.000 1.167 66 P CA 2.736 65.756 63.100 -0.133 0.000 0.914 66 P CB -0.033 31.654 31.700 -0.022 0.000 0.793 67 T N -6.179 108.353 114.554 -0.036 0.000 2.787 67 T HA 0.677 5.026 4.350 -0.001 0.000 0.297 67 T C -0.800 173.912 174.700 0.020 0.000 1.221 67 T CA -0.430 61.666 62.100 -0.007 0.000 1.006 67 T CB 1.964 70.829 68.868 -0.004 0.000 1.328 67 T HN 0.168 nan 8.240 nan 0.000 0.509 68 S N -0.810 114.919 115.700 0.049 0.000 2.636 68 S HA 0.697 5.166 4.470 -0.001 0.000 0.268 68 S C -1.797 172.857 174.600 0.090 0.000 1.159 68 S CA -0.823 57.406 58.200 0.049 0.000 0.815 68 S CB 1.370 64.581 63.200 0.017 0.000 1.130 68 S HN 1.089 nan 8.310 nan 0.000 0.471 69 V N 1.377 121.348 119.914 0.095 0.000 2.398 69 V HA 0.681 4.801 4.120 -0.001 0.000 0.282 69 V C 0.769 176.966 176.094 0.171 0.000 1.014 69 V CA 0.163 62.539 62.300 0.127 0.000 0.838 69 V CB 0.813 32.692 31.823 0.093 0.000 1.018 69 V HN 1.276 nan 8.190 nan 0.000 0.432 70 G N 2.658 111.571 108.800 0.189 0.000 2.815 70 G HA2 0.208 4.168 3.960 -0.001 0.000 0.215 70 G HA3 0.208 4.168 3.960 -0.001 0.000 0.215 70 G C 0.351 175.187 174.900 -0.107 0.000 1.054 70 G CA 0.043 45.243 45.100 0.168 0.000 0.832 70 G HN 0.588 nan 8.290 nan 0.000 0.557 71 H N -0.621 118.553 119.070 0.174 0.000 2.637 71 H HA 0.337 4.892 4.556 -0.001 0.000 0.363 71 H C 1.124 176.461 175.328 0.016 0.000 1.131 71 H CA -0.119 56.000 56.048 0.118 0.000 1.183 71 H CB 2.075 31.965 29.762 0.212 0.000 1.637 71 H HN 0.063 nan 8.280 nan 0.000 0.531 72 G N 1.499 110.347 108.800 0.079 0.000 2.479 72 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 72 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 72 G C 1.322 176.208 174.900 -0.024 0.000 1.115 72 G CA 0.049 45.146 45.100 -0.005 0.000 0.757 72 G HN 0.771 nan 8.290 nan 0.000 0.560 73 W N 1.315 122.476 121.300 -0.233 0.000 2.363 73 W HA 0.009 4.669 4.660 -0.001 0.000 0.296 73 W C 0.504 176.895 176.519 -0.213 0.000 1.212 73 W CA 0.605 57.737 57.345 -0.355 0.000 1.260 73 W CB -0.195 28.718 29.460 -0.911 0.000 1.131 73 W HN 0.211 nan 8.180 nan 0.000 0.530 74 Q N 1.757 121.460 119.800 -0.162 0.000 2.308 74 Q HA -0.153 4.186 4.340 -0.001 0.000 0.313 74 Q C 1.322 177.192 176.000 -0.217 0.000 1.075 74 Q CA 0.593 56.322 55.803 -0.124 0.000 0.995 74 Q CB 0.731 29.514 28.738 0.074 0.000 1.107 74 Q HN 0.001 nan 8.270 nan 0.000 0.380 75 K N 1.854 122.120 120.400 -0.223 0.000 2.379 75 K HA 0.082 4.401 4.320 -0.001 0.000 0.194 75 K C 0.239 176.798 176.600 -0.069 0.000 1.031 75 K CA 0.898 57.076 56.287 -0.182 0.000 1.037 75 K CB 0.504 32.891 32.500 -0.189 0.000 0.824 75 K HN 0.749 nan 8.250 nan 0.000 0.516 76 G N 0.747 109.540 108.800 -0.012 0.000 2.554 76 G HA2 0.340 4.300 3.960 -0.001 0.000 0.306 76 G HA3 0.340 4.300 3.960 -0.001 0.000 0.306 76 G C -3.174 171.768 174.900 0.071 0.000 1.320 76 G CA -0.877 44.240 45.100 0.028 0.000 0.800 76 G HN -0.145 nan 8.290 nan 0.000 0.481 77 P HA 0.505 nan 4.420 nan 0.000 0.275 77 P C -0.627 176.732 177.300 0.099 0.000 1.227 77 P CA -0.188 62.961 63.100 0.082 0.000 0.781 77 P CB 0.864 32.594 31.700 0.050 0.000 0.906 78 R N 1.424 122.001 120.500 0.128 0.000 2.799 78 R HA 0.346 4.685 4.340 -0.001 0.000 0.270 78 R C -0.392 175.980 176.300 0.121 0.000 1.010 78 R CA -0.889 55.276 56.100 0.107 0.000 0.916 78 R CB 1.243 31.720 30.300 0.294 0.000 1.228 78 R HN 0.470 nan 8.270 nan 0.000 0.469 79 N N 0.485 119.220 118.700 0.059 0.000 2.497 79 N HA 0.052 4.791 4.740 -0.001 0.000 0.268 79 N C -0.818 174.916 175.510 0.374 0.000 1.171 79 N CA 0.180 53.304 53.050 0.122 0.000 0.948 79 N CB 0.747 39.248 38.487 0.023 0.000 1.069 79 N HN 0.329 nan 8.380 nan 0.000 0.460 80 S N 4.642 120.465 115.700 0.204 0.000 2.488 80 S HA 0.173 4.643 4.470 -0.001 0.000 0.278 80 S C -2.069 172.666 174.600 0.224 0.000 1.259 80 S CA -0.883 57.436 58.200 0.198 0.000 1.061 80 S CB 0.987 64.160 63.200 -0.044 0.000 0.910 80 S HN 0.549 nan 8.310 nan 0.000 0.491 81 P HA 0.119 nan 4.420 nan 0.000 0.276 81 P C 0.125 177.500 177.300 0.125 0.000 1.244 81 P CA -0.417 62.752 63.100 0.114 0.000 0.801 81 P CB 0.565 32.215 31.700 -0.084 0.000 1.006 82 T N -0.043 114.513 114.554 0.003 0.000 2.900 82 T HA 0.019 4.369 4.350 -0.001 0.000 0.307 82 T C 0.996 175.623 174.700 -0.121 0.000 1.065 82 T CA -0.228 61.819 62.100 -0.088 0.000 1.105 82 T CB 0.106 68.868 68.868 -0.177 0.000 0.979 82 T HN 0.175 nan 8.240 nan 0.000 0.544 83 V N 4.790 124.579 119.914 -0.208 0.000 3.650 83 V HA 0.379 4.498 4.120 -0.001 0.000 0.271 83 V C 0.422 176.507 176.094 -0.015 0.000 1.281 83 V CA -0.140 62.050 62.300 -0.183 0.000 1.120 83 V CB -0.684 31.046 31.823 -0.155 0.000 0.856 83 V HN 0.844 nan 8.190 nan 0.000 0.443 84 F N 2.571 122.463 119.950 -0.097 0.000 2.541 84 F HA 0.225 4.751 4.527 -0.001 0.000 0.378 84 F C 1.362 177.100 175.800 -0.104 0.000 1.068 84 F CA -0.020 57.914 58.000 -0.109 0.000 1.199 84 F CB 0.248 39.213 39.000 -0.059 0.000 1.091 84 F HN 0.277 nan 8.300 nan 0.000 0.555 85 N N 1.248 119.971 118.700 0.038 0.000 2.828 85 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 85 N C 0.925 176.351 175.510 -0.140 0.000 1.044 85 N CA 0.802 53.837 53.050 -0.025 0.000 0.851 85 N CB -1.179 37.438 38.487 0.216 0.000 1.136 85 N HN 0.715 nan 8.380 nan 0.000 0.572 86 A N 0.621 123.337 122.820 -0.173 0.000 2.019 86 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 86 A C 2.241 179.659 177.584 -0.277 0.000 1.164 86 A CA 1.823 53.741 52.037 -0.198 0.000 0.644 86 A CB -0.515 18.361 19.000 -0.207 0.000 0.805 86 A HN 0.530 nan 8.150 nan 0.000 0.449 87 V N -3.825 115.823 119.914 -0.443 0.000 2.828 87 V HA -0.185 3.934 4.120 -0.001 0.000 0.260 87 V C 1.849 177.699 176.094 -0.407 0.000 1.101 87 V CA 1.735 63.748 62.300 -0.478 0.000 1.123 87 V CB -1.458 30.012 31.823 -0.589 0.000 0.704 87 V HN 0.493 nan 8.190 nan 0.000 0.493 88 F N 0.106 120.013 119.950 -0.072 0.000 2.765 88 F HA 0.356 4.882 4.527 -0.001 0.000 0.302 88 F C 1.000 176.758 175.800 -0.070 0.000 1.111 88 F CA -0.526 57.439 58.000 -0.058 0.000 1.359 88 F CB -0.111 38.866 39.000 -0.038 0.000 1.097 88 F HN 0.176 nan 8.300 nan 0.000 0.577 89 N N 1.048 119.755 118.700 0.012 0.000 2.444 89 N HA 0.250 4.990 4.740 -0.001 0.000 0.271 89 N C 0.856 176.309 175.510 -0.095 0.000 1.069 89 N CA 0.158 53.175 53.050 -0.056 0.000 0.965 89 N CB 1.746 40.150 38.487 -0.139 0.000 1.092 89 N HN 0.104 nan 8.380 nan 0.000 0.476 90 A N 2.011 124.783 122.820 -0.080 0.000 1.935 90 A HA 0.215 4.534 4.320 -0.001 0.000 0.214 90 A C 0.896 178.404 177.584 -0.126 0.000 1.178 90 A CA 0.805 52.792 52.037 -0.082 0.000 0.640 90 A CB -0.090 18.881 19.000 -0.049 0.000 0.825 90 A HN 0.638 nan 8.150 nan 0.000 0.447 91 A N -0.200 122.513 122.820 -0.178 0.000 2.252 91 A HA 0.552 4.871 4.320 -0.001 0.000 0.309 91 A C 0.515 177.897 177.584 -0.336 0.000 1.285 91 A CA -0.410 51.485 52.037 -0.236 0.000 0.900 91 A CB 0.458 19.116 19.000 -0.570 0.000 1.157 91 A HN 0.501 nan 8.150 nan 0.000 0.536 92 Q N 1.681 121.237 119.800 -0.408 0.000 2.304 92 Q HA 0.188 4.528 4.340 -0.001 0.000 0.204 92 Q C -0.567 174.994 176.000 -0.732 0.000 0.936 92 Q CA 0.714 56.105 55.803 -0.686 0.000 0.878 92 Q CB 0.241 28.360 28.738 -1.032 0.000 0.983 92 Q HN 0.806 nan 8.270 nan 0.000 0.516 93 F N -1.597 118.246 119.950 -0.179 0.000 2.408 93 F HA 0.145 4.672 4.527 -0.001 0.000 0.325 93 F C 0.747 176.608 175.800 0.102 0.000 1.082 93 F CA -1.208 56.720 58.000 -0.121 0.000 1.032 93 F CB 0.561 39.341 39.000 -0.368 0.000 1.259 93 F HN 0.002 nan 8.300 nan 0.000 0.503 94 W N 0.241 121.805 121.300 0.440 0.000 2.354 94 W HA -0.130 4.529 4.660 -0.001 0.000 0.315 94 W C 0.318 177.053 176.519 0.360 0.000 1.206 94 W CA 1.270 58.856 57.345 0.403 0.000 1.290 94 W CB 0.049 29.772 29.460 0.438 0.000 1.152 94 W HN 0.468 nan 8.180 nan 0.000 0.489 95 D N -2.611 118.109 120.400 0.533 0.000 2.615 95 D HA 0.622 5.262 4.640 -0.001 0.000 0.267 95 D C -0.259 176.094 176.300 0.088 0.000 1.236 95 D CA -0.399 53.572 54.000 -0.049 0.000 0.839 95 D CB 1.212 41.554 40.800 -0.764 0.000 1.380 95 D HN 0.057 nan 8.370 nan 0.000 0.433 96 G N -0.886 107.689 108.800 -0.375 0.000 2.316 96 G HA2 0.392 4.351 3.960 -0.001 0.000 0.296 96 G HA3 0.392 4.351 3.960 -0.001 0.000 0.296 96 G C -1.614 173.070 174.900 -0.360 0.000 1.399 96 G CA -1.161 43.890 45.100 -0.081 0.000 0.833 96 G HN 0.527 nan 8.290 nan 0.000 0.565 97 R N 0.329 120.780 120.500 -0.082 0.000 2.340 97 R HA 0.518 4.857 4.340 -0.001 0.000 0.300 97 R C 1.683 177.943 176.300 -0.068 0.000 1.069 97 R CA 0.386 56.464 56.100 -0.038 0.000 0.984 97 R CB 1.191 31.519 30.300 0.048 0.000 1.003 97 R HN 0.795 nan 8.270 nan 0.000 0.459 98 A N 4.866 127.624 122.820 -0.104 0.000 1.927 98 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 98 A C 1.617 179.159 177.584 -0.070 0.000 1.185 98 A CA 1.476 53.441 52.037 -0.118 0.000 0.639 98 A CB -0.208 18.737 19.000 -0.092 0.000 0.820 98 A HN 0.698 nan 8.150 nan 0.000 0.451 99 K N -0.166 120.217 120.400 -0.029 0.000 2.057 99 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 99 K C 1.377 177.987 176.600 0.016 0.000 1.050 99 K CA 1.347 57.629 56.287 -0.009 0.000 0.935 99 K CB -0.570 31.928 32.500 -0.002 0.000 0.715 99 K HN 0.484 nan 8.250 nan 0.000 0.439 100 D N 1.126 121.556 120.400 0.050 0.000 2.144 100 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 100 D C 1.907 178.336 176.300 0.216 0.000 0.978 100 D CA 0.635 54.718 54.000 0.138 0.000 0.833 100 D CB -0.093 40.794 40.800 0.144 0.000 0.961 100 D HN 0.099 nan 8.370 nan 0.000 0.470 101 L N 0.153 121.437 121.223 0.102 0.000 2.633 101 L HA 0.025 4.365 4.340 -0.001 0.000 0.235 101 L C 1.787 178.589 176.870 -0.113 0.000 1.163 101 L CA 0.506 55.271 54.840 -0.125 0.000 0.859 101 L CB -0.017 41.819 42.059 -0.371 0.000 0.973 101 L HN 0.003 nan 8.230 nan 0.000 0.451 102 G N -1.050 107.727 108.800 -0.038 0.000 3.805 102 G HA2 0.068 4.028 3.960 -0.001 0.000 0.290 102 G HA3 0.068 4.028 3.960 -0.001 0.000 0.290 102 G C 0.767 175.671 174.900 0.007 0.000 1.077 102 G CA -0.128 44.955 45.100 -0.029 0.000 0.852 102 G HN 0.365 nan 8.290 nan 0.000 0.531 103 E N 0.027 120.251 120.200 0.040 0.000 2.653 103 E HA -0.030 4.319 4.350 -0.001 0.000 0.218 103 E C 0.492 177.156 176.600 0.106 0.000 0.911 103 E CA -0.060 56.381 56.400 0.068 0.000 1.355 103 E CB 0.154 29.902 29.700 0.080 0.000 1.314 103 E HN 0.411 nan 8.360 nan 0.000 0.686 104 Q N 0.577 120.444 119.800 0.111 0.000 3.151 104 Q HA 0.349 4.688 4.340 -0.001 0.000 0.277 104 Q C 0.815 176.854 176.000 0.065 0.000 1.343 104 Q CA 0.504 56.374 55.803 0.111 0.000 0.925 104 Q CB 0.530 29.151 28.738 -0.196 0.000 1.771 104 Q HN 0.197 nan 8.270 nan 0.000 0.514 105 A N 1.504 124.367 122.820 0.072 0.000 2.125 105 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 105 A C 0.492 178.122 177.584 0.076 0.000 1.156 105 A CA 0.676 52.746 52.037 0.055 0.000 0.671 105 A CB 0.003 19.032 19.000 0.048 0.000 0.794 105 A HN 0.464 nan 8.150 nan 0.000 0.459 106 K N 0.065 120.533 120.400 0.112 0.000 2.205 106 K HA 0.459 4.778 4.320 -0.001 0.000 0.279 106 K C 0.560 177.283 176.600 0.206 0.000 1.027 106 K CA 0.045 56.419 56.287 0.146 0.000 0.932 106 K CB 1.298 33.883 32.500 0.142 0.000 1.032 106 K HN 0.243 nan 8.250 nan 0.000 0.466 107 G N 2.269 111.180 108.800 0.185 0.000 2.547 107 G HA2 0.168 4.128 3.960 -0.001 0.000 0.291 107 G HA3 0.168 4.128 3.960 -0.001 0.000 0.291 107 G C -1.845 173.220 174.900 0.275 0.000 1.211 107 G CA -1.482 43.715 45.100 0.161 0.000 0.950 107 G HN 0.329 nan 8.290 nan 0.000 0.504 108 P HA -0.145 nan 4.420 nan 0.000 0.216 108 P C 1.872 179.412 177.300 0.400 0.000 1.154 108 P CA 1.045 64.263 63.100 0.195 0.000 0.865 108 P CB 0.140 31.791 31.700 -0.082 0.000 0.789 109 I N -1.074 119.670 120.570 0.290 0.000 2.163 109 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 109 I C 2.723 179.083 176.117 0.406 0.000 1.081 109 I CA 1.486 62.977 61.300 0.318 0.000 1.353 109 I CB -0.696 37.426 38.000 0.204 0.000 1.054 109 I HN -0.016 nan 8.210 nan 0.000 0.407 110 Q N 0.986 121.047 119.800 0.436 0.000 2.124 110 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 110 Q C 2.035 178.151 176.000 0.193 0.000 0.977 110 Q CA 1.546 57.571 55.803 0.370 0.000 0.850 110 Q CB 0.039 28.946 28.738 0.282 0.000 0.901 110 Q HN 0.389 nan 8.270 nan 0.000 0.429 111 N N -0.216 118.643 118.700 0.265 0.000 2.104 111 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 111 N C 1.707 177.335 175.510 0.196 0.000 1.024 111 N CA 1.518 54.714 53.050 0.243 0.000 0.853 111 N CB -0.405 38.305 38.487 0.372 0.000 1.008 111 N HN 0.162 nan 8.380 nan 0.000 0.424 112 S N -0.438 115.429 115.700 0.280 0.000 2.357 112 S HA 0.000 4.469 4.470 -0.001 0.000 0.221 112 S C 2.018 176.669 174.600 0.085 0.000 1.031 112 S CA 0.804 59.045 58.200 0.068 0.000 0.982 112 S CB -0.332 62.874 63.200 0.010 0.000 0.853 112 S HN 0.078 nan 8.310 nan 0.000 0.458 113 V N 2.000 121.998 119.914 0.140 0.000 2.407 113 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 113 V C 2.399 178.499 176.094 0.011 0.000 1.055 113 V CA 2.047 64.414 62.300 0.111 0.000 1.049 113 V CB -0.724 31.214 31.823 0.191 0.000 0.662 113 V HN 0.546 nan 8.190 nan 0.000 0.455 114 E N -0.629 119.549 120.200 -0.037 0.000 2.208 114 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 114 E C 2.075 178.618 176.600 -0.095 0.000 0.988 114 E CA 1.348 57.699 56.400 -0.081 0.000 0.828 114 E CB -0.114 29.533 29.700 -0.089 0.000 0.763 114 E HN 0.619 nan 8.360 nan 0.000 0.478 115 M N 0.065 119.577 119.600 -0.147 0.000 2.160 115 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 115 M C 1.515 177.601 176.300 -0.356 0.000 1.073 115 M CA 1.481 56.603 55.300 -0.298 0.000 1.142 115 M CB 0.276 32.594 32.600 -0.470 0.000 1.358 115 M HN 0.050 nan 8.290 nan 0.000 0.422 116 H N -0.776 118.283 119.070 -0.018 0.000 2.539 116 H HA 0.342 4.897 4.556 -0.001 0.000 0.269 116 H C 0.650 175.981 175.328 0.004 0.000 0.980 116 H CA 0.479 56.520 56.048 -0.011 0.000 1.152 116 H CB 0.474 30.225 29.762 -0.019 0.000 1.407 116 H HN 0.381 nan 8.280 nan 0.000 0.564 117 S N -0.285 115.455 115.700 0.066 0.000 3.407 117 S HA 0.370 4.839 4.470 -0.001 0.000 0.315 117 S C -1.055 173.548 174.600 0.004 0.000 1.211 117 S CA 0.082 58.313 58.200 0.052 0.000 1.148 117 S CB 1.096 64.344 63.200 0.081 0.000 1.511 117 S HN 0.376 nan 8.310 nan 0.000 0.604 118 T N -0.463 114.091 114.554 -0.001 0.000 2.894 118 T HA 0.620 4.970 4.350 -0.001 0.000 0.309 118 T C -2.755 171.917 174.700 -0.045 0.000 1.208 118 T CA -1.258 60.817 62.100 -0.042 0.000 1.016 118 T CB 1.370 70.216 68.868 -0.036 0.000 1.192 118 T HN 0.222 nan 8.240 nan 0.000 0.491 119 P HA -0.084 nan 4.420 nan 0.000 0.215 119 P C 1.369 178.653 177.300 -0.027 0.000 1.153 119 P CA 1.218 64.246 63.100 -0.119 0.000 0.853 119 P CB 0.092 31.613 31.700 -0.298 0.000 0.788 120 Q N -1.024 118.752 119.800 -0.039 0.000 2.050 120 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 120 Q C 2.065 178.063 176.000 -0.003 0.000 0.980 120 Q CA 1.114 56.905 55.803 -0.019 0.000 0.840 120 Q CB -1.426 27.298 28.738 -0.024 0.000 0.898 120 Q HN 0.153 nan 8.270 nan 0.000 0.424 121 L N -0.163 121.062 121.223 0.003 0.000 2.017 121 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 121 L C 1.959 178.849 176.870 0.033 0.000 1.073 121 L CA 1.439 56.292 54.840 0.021 0.000 0.745 121 L CB -0.570 41.507 42.059 0.029 0.000 0.894 121 L HN 0.084 nan 8.230 nan 0.000 0.432 122 V N -0.326 119.612 119.914 0.038 0.000 2.407 122 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 122 V C 2.501 178.601 176.094 0.011 0.000 1.055 122 V CA 1.985 64.312 62.300 0.046 0.000 1.049 122 V CB -0.636 31.243 31.823 0.094 0.000 0.662 122 V HN 0.509 nan 8.190 nan 0.000 0.455 123 E N -0.439 119.764 120.200 0.005 0.000 2.072 123 E HA -0.266 4.083 4.350 -0.001 0.000 0.191 123 E C 2.298 178.871 176.600 -0.044 0.000 0.985 123 E CA 1.220 57.594 56.400 -0.044 0.000 0.801 123 E CB -0.117 29.562 29.700 -0.035 0.000 0.750 123 E HN 0.635 nan 8.360 nan 0.000 0.452 124 Q N 0.378 120.170 119.800 -0.013 0.000 2.124 124 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 124 Q C 1.903 177.911 176.000 0.013 0.000 0.977 124 Q CA 1.663 57.465 55.803 -0.001 0.000 0.850 124 Q CB 0.100 28.844 28.738 0.011 0.000 0.901 124 Q HN 0.173 nan 8.270 nan 0.000 0.429 125 T N 1.439 116.006 114.554 0.022 0.000 2.643 125 T HA -0.126 4.223 4.350 -0.001 0.000 0.264 125 T C 1.840 176.558 174.700 0.030 0.000 1.045 125 T CA 1.350 63.474 62.100 0.040 0.000 1.155 125 T CB -0.280 68.614 68.868 0.044 0.000 0.863 125 T HN 0.247 nan 8.240 nan 0.000 0.420 126 L N 0.732 121.939 121.223 -0.026 0.000 2.083 126 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 126 L C 2.995 179.883 176.870 0.031 0.000 1.083 126 L CA 1.293 56.104 54.840 -0.048 0.000 0.752 126 L CB -0.968 40.973 42.059 -0.196 0.000 0.899 126 L HN 0.376 nan 8.230 nan 0.000 0.433 127 G N -0.337 108.450 108.800 -0.023 0.000 2.448 127 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 127 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 127 G C 1.711 176.638 174.900 0.045 0.000 1.127 127 G CA 0.944 46.041 45.100 -0.006 0.000 0.766 127 G HN 0.519 nan 8.290 nan 0.000 0.552 128 S N -0.452 115.283 115.700 0.059 0.000 2.555 128 S HA 0.233 4.702 4.470 -0.001 0.000 0.230 128 S C 0.769 175.424 174.600 0.091 0.000 0.978 128 S CA -0.108 58.133 58.200 0.067 0.000 0.934 128 S CB -0.115 63.124 63.200 0.065 0.000 0.766 128 S HN 0.215 nan 8.310 nan 0.000 0.533 129 I N 2.295 122.948 120.570 0.138 0.000 2.359 129 I HA 0.325 4.494 4.170 -0.001 0.000 0.284 129 I C -1.928 174.280 176.117 0.151 0.000 1.018 129 I CA -2.589 58.803 61.300 0.153 0.000 1.173 129 I CB 2.069 40.212 38.000 0.238 0.000 1.326 129 I HN -0.072 nan 8.210 nan 0.000 0.462 130 P HA -0.215 nan 4.420 nan 0.000 0.216 130 P C 1.126 178.477 177.300 0.085 0.000 1.157 130 P CA 1.435 64.583 63.100 0.080 0.000 0.880 130 P CB 0.312 32.041 31.700 0.048 0.000 0.791 131 E N -1.993 118.227 120.200 0.033 0.000 2.118 131 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 131 E C 1.978 178.602 176.600 0.041 0.000 0.992 131 E CA 1.259 57.648 56.400 -0.020 0.000 0.804 131 E CB -0.754 28.863 29.700 -0.138 0.000 0.741 131 E HN 0.430 nan 8.360 nan 0.000 0.458 132 Y N -0.572 119.804 120.300 0.127 0.000 2.184 132 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 132 Y C 2.291 178.393 175.900 0.336 0.000 1.129 132 Y CA 0.502 58.740 58.100 0.230 0.000 1.144 132 Y CB -0.037 38.582 38.460 0.264 0.000 0.995 132 Y HN -0.100 nan 8.280 nan 0.000 0.513 133 V N 0.347 120.491 119.914 0.383 0.000 2.250 133 V HA -0.393 3.727 4.120 -0.001 0.000 0.250 133 V C 1.911 178.166 176.094 0.268 0.000 1.060 133 V CA 2.240 64.699 62.300 0.266 0.000 1.030 133 V CB -0.538 31.373 31.823 0.146 0.000 0.643 133 V HN 0.489 nan 8.190 nan 0.000 0.445 134 D N -0.131 120.384 120.400 0.193 0.000 2.104 134 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 134 D C 2.234 178.628 176.300 0.156 0.000 0.994 134 D CA 1.756 55.841 54.000 0.142 0.000 0.830 134 D CB -0.084 40.766 40.800 0.083 0.000 0.959 134 D HN 0.449 nan 8.370 nan 0.000 0.452 135 A N 0.338 123.253 122.820 0.159 0.000 1.986 135 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 135 A C 2.038 179.676 177.584 0.090 0.000 1.171 135 A CA 1.164 53.253 52.037 0.086 0.000 0.640 135 A CB -0.964 18.072 19.000 0.059 0.000 0.811 135 A HN 0.179 nan 8.150 nan 0.000 0.451 136 F N -0.479 119.578 119.950 0.177 0.000 2.163 136 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 136 F C 2.641 178.574 175.800 0.222 0.000 1.094 136 F CA 1.560 59.704 58.000 0.240 0.000 1.290 136 F CB -0.119 38.995 39.000 0.190 0.000 1.017 136 F HN 0.099 nan 8.300 nan 0.000 0.483 137 R N 0.315 121.009 120.500 0.324 0.000 2.075 137 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 137 R C 2.028 178.406 176.300 0.130 0.000 1.126 137 R CA 1.279 57.504 56.100 0.210 0.000 0.963 137 R CB -0.313 30.075 30.300 0.147 0.000 0.858 137 R HN 0.268 nan 8.270 nan 0.000 0.435 138 K N 0.074 120.524 120.400 0.083 0.000 2.211 138 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 138 K C 1.928 178.492 176.600 -0.059 0.000 1.050 138 K CA 1.194 57.488 56.287 0.013 0.000 0.945 138 K CB 0.071 32.569 32.500 -0.002 0.000 0.732 138 K HN 0.123 nan 8.250 nan 0.000 0.451 139 A N 0.403 123.158 122.820 -0.108 0.000 2.030 139 A HA 0.090 4.410 4.320 -0.001 0.000 0.215 139 A C 0.475 177.660 177.584 -0.665 0.000 1.164 139 A CA 0.482 52.281 52.037 -0.397 0.000 0.697 139 A CB 0.156 18.843 19.000 -0.520 0.000 0.827 139 A HN 0.176 nan 8.150 nan 0.000 0.457 140 F N -0.799 119.181 119.950 0.050 0.000 2.622 140 F HA 0.344 4.871 4.527 -0.001 0.000 0.338 140 F C -2.089 173.747 175.800 0.061 0.000 1.334 140 F CA -1.812 56.225 58.000 0.062 0.000 1.179 140 F CB 1.341 40.401 39.000 0.101 0.000 1.471 140 F HN 0.014 nan 8.300 nan 0.000 0.576 141 P HA -0.160 nan 4.420 nan 0.000 0.214 141 P C 0.333 177.692 177.300 0.099 0.000 1.163 141 P CA 1.295 64.450 63.100 0.091 0.000 0.883 141 P CB 0.214 31.940 31.700 0.042 0.000 0.788 142 K N 0.052 120.509 120.400 0.096 0.000 2.480 142 K HA 0.455 4.774 4.320 -0.001 0.000 0.241 142 K C -0.286 176.373 176.600 0.098 0.000 1.261 142 K CA -0.069 56.267 56.287 0.081 0.000 1.193 142 K CB -0.818 31.721 32.500 0.064 0.000 1.598 142 K HN 0.065 nan 8.250 nan 0.000 0.278 143 A N -0.437 122.444 122.820 0.101 0.000 2.455 143 A HA 0.648 4.967 4.320 -0.001 0.000 0.300 143 A C 1.085 178.704 177.584 0.058 0.000 1.040 143 A CA -0.567 51.523 52.037 0.087 0.000 0.697 143 A CB 1.386 20.461 19.000 0.124 0.000 1.265 143 A HN 0.441 nan 8.150 nan 0.000 0.407 144 G N 0.808 109.629 108.800 0.034 0.000 2.505 144 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.214 144 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.214 144 G C 0.661 175.570 174.900 0.015 0.000 1.237 144 G CA 0.611 45.724 45.100 0.022 0.000 0.802 144 G HN 0.563 nan 8.290 nan 0.000 0.549 145 K N 1.596 121.994 120.400 -0.003 0.000 2.300 145 K HA 0.226 4.545 4.320 -0.001 0.000 0.264 145 K C -1.439 175.137 176.600 -0.039 0.000 1.083 145 K CA -1.866 54.406 56.287 -0.025 0.000 0.958 145 K CB 2.129 34.605 32.500 -0.040 0.000 1.318 145 K HN 0.111 nan 8.250 nan 0.000 0.448 146 P HA -0.092 nan 4.420 nan 0.000 0.216 146 P C 0.500 177.724 177.300 -0.128 0.000 1.153 146 P CA 0.613 63.740 63.100 0.046 0.000 0.848 146 P CB 0.298 32.084 31.700 0.143 0.000 0.787 147 V N 1.992 121.723 119.914 -0.305 0.000 2.339 147 V HA 0.268 4.387 4.120 -0.001 0.000 0.261 147 V C 0.620 176.461 176.094 -0.422 0.000 1.058 147 V CA 0.049 61.924 62.300 -0.709 0.000 0.897 147 V CB -0.088 31.379 31.823 -0.592 0.000 1.052 147 V HN 0.337 nan 8.190 nan 0.000 0.480 148 S N 3.830 119.295 115.700 -0.392 0.000 2.579 148 S HA 0.534 5.003 4.470 -0.001 0.000 0.272 148 S C 0.172 174.697 174.600 -0.125 0.000 1.141 148 S CA -0.633 57.459 58.200 -0.180 0.000 0.843 148 S CB 1.522 64.647 63.200 -0.125 0.000 1.122 148 S HN 0.341 nan 8.310 nan 0.000 0.468 149 F N 1.862 121.745 119.950 -0.111 0.000 2.126 149 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 149 F C 1.605 177.375 175.800 -0.048 0.000 1.096 149 F CA 2.330 60.294 58.000 -0.060 0.000 1.255 149 F CB -0.647 38.331 39.000 -0.037 0.000 0.997 149 F HN 0.738 nan 8.300 nan 0.000 0.479 150 D N 0.307 120.595 120.400 -0.187 0.000 2.106 150 D HA -0.224 4.416 4.640 -0.001 0.000 0.191 150 D C 1.950 178.039 176.300 -0.352 0.000 0.997 150 D CA 1.718 55.568 54.000 -0.251 0.000 0.834 150 D CB -0.522 40.214 40.800 -0.107 0.000 0.956 150 D HN 0.275 nan 8.370 nan 0.000 0.448 151 N N -0.172 118.299 118.700 -0.381 0.000 2.188 151 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 151 N C 1.752 177.108 175.510 -0.257 0.000 1.018 151 N CA 0.414 53.089 53.050 -0.625 0.000 0.858 151 N CB -0.336 37.643 38.487 -0.847 0.000 0.989 151 N HN 0.292 nan 8.380 nan 0.000 0.426 152 M N 0.651 120.198 119.600 -0.088 0.000 2.086 152 M HA -0.119 4.361 4.480 -0.001 0.000 0.261 152 M C 1.878 178.094 176.300 -0.140 0.000 1.067 152 M CA 1.537 56.852 55.300 0.026 0.000 1.116 152 M CB -0.089 32.493 32.600 -0.029 0.000 1.348 152 M HN 0.164 nan 8.290 nan 0.000 0.407 153 A N 0.726 123.305 122.820 -0.401 0.000 1.908 153 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 153 A C 2.016 179.534 177.584 -0.110 0.000 1.181 153 A CA 1.543 53.390 52.037 -0.316 0.000 0.627 153 A CB -1.015 17.693 19.000 -0.486 0.000 0.818 153 A HN 0.609 nan 8.150 nan 0.000 0.445 154 L N -0.926 120.243 121.223 -0.090 0.000 2.046 154 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 154 L C 3.142 180.104 176.870 0.153 0.000 1.077 154 L CA 1.050 55.920 54.840 0.050 0.000 0.747 154 L CB -0.642 41.480 42.059 0.104 0.000 0.896 154 L HN 0.454 nan 8.230 nan 0.000 0.432 155 A N 0.505 123.453 122.820 0.214 0.000 1.883 155 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 155 A C 2.204 179.859 177.584 0.118 0.000 1.186 155 A CA 1.719 53.869 52.037 0.188 0.000 0.624 155 A CB -0.746 18.331 19.000 0.128 0.000 0.822 155 A HN 0.358 nan 8.150 nan 0.000 0.444 156 I N -0.392 120.241 120.570 0.105 0.000 2.286 156 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 156 I C 2.474 178.660 176.117 0.115 0.000 1.115 156 I CA 1.614 63.005 61.300 0.151 0.000 1.392 156 I CB -0.486 37.606 38.000 0.152 0.000 1.065 156 I HN 0.465 nan 8.210 nan 0.000 0.418 157 E N 0.952 121.186 120.200 0.056 0.000 2.110 157 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 157 E C 2.371 178.962 176.600 -0.015 0.000 0.988 157 E CA 1.230 57.632 56.400 0.003 0.000 0.804 157 E CB -0.174 29.520 29.700 -0.010 0.000 0.745 157 E HN 0.523 nan 8.360 nan 0.000 0.458 158 A N 0.985 123.822 122.820 0.028 0.000 1.902 158 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 158 A C 2.055 179.645 177.584 0.011 0.000 1.181 158 A CA 1.423 53.467 52.037 0.012 0.000 0.623 158 A CB -0.760 18.258 19.000 0.030 0.000 0.818 158 A HN 0.364 nan 8.150 nan 0.000 0.443 159 Y N 0.884 121.142 120.300 -0.070 0.000 2.242 159 Y HA -0.144 4.406 4.550 -0.001 0.000 0.291 159 Y C 2.246 178.044 175.900 -0.170 0.000 1.137 159 Y CA 1.825 59.857 58.100 -0.113 0.000 1.181 159 Y CB -0.356 38.040 38.460 -0.106 0.000 0.989 159 Y HN 0.492 nan 8.280 nan 0.000 0.527 160 E N -0.319 119.738 120.200 -0.238 0.000 2.118 160 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 160 E C 2.268 178.663 176.600 -0.340 0.000 0.992 160 E CA 1.025 57.234 56.400 -0.317 0.000 0.804 160 E CB -0.325 29.271 29.700 -0.174 0.000 0.741 160 E HN 0.526 nan 8.360 nan 0.000 0.458 161 A N 0.773 123.434 122.820 -0.265 0.000 2.125 161 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 161 A C 2.177 179.611 177.584 -0.250 0.000 1.156 161 A CA 1.424 53.308 52.037 -0.254 0.000 0.671 161 A CB -0.445 18.457 19.000 -0.163 0.000 0.794 161 A HN 0.145 nan 8.150 nan 0.000 0.459 162 T N -0.034 114.327 114.554 -0.321 0.000 3.043 162 T HA 0.152 4.502 4.350 -0.001 0.000 0.263 162 T C 0.744 175.211 174.700 -0.388 0.000 1.094 162 T CA 0.358 62.264 62.100 -0.323 0.000 1.127 162 T CB -0.212 68.430 68.868 -0.376 0.000 0.905 162 T HN 0.334 nan 8.240 nan 0.000 0.490 163 L N 3.505 124.447 121.223 -0.468 0.000 2.480 163 L HA 0.330 4.670 4.340 -0.001 0.000 0.243 163 L C -0.058 176.617 176.870 -0.325 0.000 1.315 163 L CA -0.642 53.941 54.840 -0.427 0.000 1.231 163 L CB -0.611 41.255 42.059 -0.321 0.000 1.444 163 L HN 0.088 nan 8.230 nan 0.000 0.409 164 V N -1.893 117.849 119.914 -0.287 0.000 2.919 164 V HA 0.739 4.858 4.120 -0.001 0.000 0.316 164 V C 0.384 176.360 176.094 -0.197 0.000 1.077 164 V CA -0.494 61.718 62.300 -0.145 0.000 0.977 164 V CB 1.801 33.623 31.823 -0.001 0.000 1.039 164 V HN 0.427 nan 8.190 nan 0.000 0.441 165 T N 0.804 115.296 114.554 -0.103 0.000 3.250 165 T HA 0.537 4.887 4.350 -0.001 0.000 0.391 165 T C -2.240 172.436 174.700 -0.040 0.000 1.502 165 T CA -1.340 60.690 62.100 -0.117 0.000 1.320 165 T CB 0.732 69.537 68.868 -0.105 0.000 1.102 165 T HN 0.780 nan 8.240 nan 0.000 0.610 166 P HA 0.383 nan 4.420 nan 0.000 0.282 166 P C -0.511 176.777 177.300 -0.020 0.000 1.287 166 P CA -0.073 63.013 63.100 -0.022 0.000 0.792 166 P CB 0.533 32.218 31.700 -0.026 0.000 1.163 167 D N -2.375 118.017 120.400 -0.013 0.000 2.870 167 D HA -0.113 4.527 4.640 -0.001 0.000 0.228 167 D C -0.038 176.269 176.300 0.012 0.000 1.147 167 D CA 0.992 54.990 54.000 -0.003 0.000 0.757 167 D CB -2.112 38.683 40.800 -0.008 0.000 1.091 167 D HN 0.479 nan 8.370 nan 0.000 0.429 168 S N -1.356 114.357 115.700 0.023 0.000 2.600 168 S HA 0.422 4.891 4.470 -0.001 0.000 0.265 168 S C -1.376 173.265 174.600 0.069 0.000 1.325 168 S CA -1.193 57.031 58.200 0.039 0.000 1.002 168 S CB 1.662 64.888 63.200 0.043 0.000 0.921 168 S HN -0.185 nan 8.310 nan 0.000 0.554 169 P HA -0.149 nan 4.420 nan 0.000 0.214 169 P C 1.279 178.692 177.300 0.188 0.000 1.163 169 P CA 0.940 64.106 63.100 0.110 0.000 0.889 169 P CB -0.117 31.638 31.700 0.091 0.000 0.790 170 F N 1.041 121.002 119.950 0.018 0.000 2.087 170 F HA -0.247 4.280 4.527 -0.001 0.000 0.299 170 F C 1.580 177.454 175.800 0.124 0.000 1.100 170 F CA 1.842 59.879 58.000 0.062 0.000 1.226 170 F CB -1.016 37.955 39.000 -0.049 0.000 0.983 170 F HN -0.125 nan 8.300 nan 0.000 0.479 171 D N 0.186 120.596 120.400 0.017 0.000 2.144 171 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 171 D C 2.455 178.716 176.300 -0.065 0.000 0.978 171 D CA 1.308 55.242 54.000 -0.110 0.000 0.833 171 D CB -0.431 40.347 40.800 -0.037 0.000 0.961 171 D HN 0.329 nan 8.370 nan 0.000 0.470 172 L N -0.401 120.834 121.223 0.019 0.000 2.131 172 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 172 L C 2.318 179.221 176.870 0.056 0.000 1.092 172 L CA 0.892 55.752 54.840 0.033 0.000 0.759 172 L CB -0.474 41.619 42.059 0.057 0.000 0.903 172 L HN 0.110 nan 8.230 nan 0.000 0.435 173 Y N 0.760 121.042 120.300 -0.029 0.000 2.200 173 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 173 Y C 2.346 178.237 175.900 -0.014 0.000 1.137 173 Y CA 1.395 59.500 58.100 0.008 0.000 1.163 173 Y CB -0.163 38.323 38.460 0.042 0.000 0.988 173 Y HN -0.029 nan 8.280 nan 0.000 0.518 174 L N 0.169 121.251 121.223 -0.234 0.000 2.083 174 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 174 L C 2.248 179.039 176.870 -0.131 0.000 1.083 174 L CA 1.683 56.308 54.840 -0.358 0.000 0.752 174 L CB -0.449 41.367 42.059 -0.405 0.000 0.899 174 L HN 0.155 nan 8.230 nan 0.000 0.433 175 K N -0.874 119.470 120.400 -0.094 0.000 2.439 175 K HA -0.012 4.308 4.320 -0.001 0.000 0.197 175 K C 1.296 177.872 176.600 -0.040 0.000 1.041 175 K CA 0.701 56.957 56.287 -0.052 0.000 0.970 175 K CB 0.250 32.721 32.500 -0.049 0.000 0.773 175 K HN 0.501 nan 8.250 nan 0.000 0.479 176 G N 0.628 109.399 108.800 -0.048 0.000 4.025 176 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.195 176 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.195 176 G C -0.562 174.275 174.900 -0.104 0.000 1.546 176 G CA -0.313 44.721 45.100 -0.111 0.000 1.007 176 G HN 0.273 nan 8.290 nan 0.000 0.388 177 D N 2.122 122.503 120.400 -0.031 0.000 2.552 177 D HA 0.093 4.732 4.640 -0.001 0.000 0.274 177 D C 1.114 177.474 176.300 0.099 0.000 1.406 177 D CA 0.583 54.597 54.000 0.024 0.000 1.311 177 D CB 0.149 40.976 40.800 0.046 0.000 1.146 177 D HN 0.385 nan 8.370 nan 0.000 0.541 178 D N 1.832 122.277 120.400 0.074 0.000 2.384 178 D HA -0.130 4.509 4.640 -0.001 0.000 0.222 178 D C 1.144 177.593 176.300 0.249 0.000 0.976 178 D CA 0.816 54.944 54.000 0.213 0.000 0.915 178 D CB 0.394 41.258 40.800 0.106 0.000 0.896 178 D HN 0.164 nan 8.370 nan 0.000 0.523 179 K N -0.273 120.222 120.400 0.158 0.000 2.379 179 K HA 0.211 4.530 4.320 -0.001 0.000 0.194 179 K C 1.888 178.560 176.600 0.121 0.000 1.031 179 K CA 0.554 56.911 56.287 0.117 0.000 1.037 179 K CB -0.080 32.462 32.500 0.071 0.000 0.824 179 K HN 0.136 nan 8.250 nan 0.000 0.516 180 A N 1.711 124.631 122.820 0.167 0.000 1.917 180 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 180 A C 1.162 178.810 177.584 0.107 0.000 1.182 180 A CA 1.109 53.234 52.037 0.147 0.000 0.633 180 A CB -0.410 18.713 19.000 0.204 0.000 0.819 180 A HN 0.208 nan 8.150 nan 0.000 0.448 181 L N 0.797 122.069 121.223 0.081 0.000 2.317 181 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 181 L C -0.442 176.430 176.870 0.002 0.000 1.024 181 L CA -1.058 53.782 54.840 0.000 0.000 0.810 181 L CB 1.522 43.495 42.059 -0.144 0.000 1.240 181 L HN 0.433 nan 8.230 nan 0.000 0.427 182 D N 1.833 122.236 120.400 0.005 0.000 2.414 182 D HA 0.260 4.900 4.640 -0.001 0.000 0.251 182 D C 1.094 177.391 176.300 -0.005 0.000 1.252 182 D CA -0.094 53.910 54.000 0.007 0.000 0.999 182 D CB 0.910 41.713 40.800 0.006 0.000 1.093 182 D HN 0.512 nan 8.370 nan 0.000 0.515 183 A N -0.545 122.275 122.820 0.001 0.000 1.917 183 A HA -0.313 4.007 4.320 -0.001 0.000 0.219 183 A C 2.135 179.712 177.584 -0.011 0.000 1.182 183 A CA 2.307 54.343 52.037 -0.003 0.000 0.633 183 A CB -1.213 17.789 19.000 0.004 0.000 0.819 183 A HN 0.764 nan 8.150 nan 0.000 0.448 184 Q N -0.725 119.071 119.800 -0.007 0.000 2.084 184 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 184 Q C 2.219 178.216 176.000 -0.005 0.000 0.978 184 Q CA 1.810 57.609 55.803 -0.006 0.000 0.844 184 Q CB -0.181 28.555 28.738 -0.004 0.000 0.898 184 Q HN 0.803 nan 8.270 nan 0.000 0.426 185 Q N -0.068 119.731 119.800 -0.001 0.000 2.170 185 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 185 Q C 1.945 177.910 176.000 -0.058 0.000 0.976 185 Q CA 1.345 57.161 55.803 0.023 0.000 0.858 185 Q CB 0.055 28.815 28.738 0.037 0.000 0.907 185 Q HN 0.311 nan 8.270 nan 0.000 0.433 186 K N 0.865 121.213 120.400 -0.087 0.000 2.062 186 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 186 K C 1.969 178.504 176.600 -0.108 0.000 1.051 186 K CA 0.989 57.199 56.287 -0.128 0.000 0.941 186 K CB 0.050 32.503 32.500 -0.079 0.000 0.719 186 K HN 0.071 nan 8.250 nan 0.000 0.440 187 K N 0.206 120.567 120.400 -0.064 0.000 2.097 187 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 187 K C 2.273 178.827 176.600 -0.076 0.000 1.049 187 K CA 1.320 57.578 56.287 -0.049 0.000 0.933 187 K CB -0.249 32.238 32.500 -0.022 0.000 0.717 187 K HN 0.248 nan 8.250 nan 0.000 0.442 188 G N 1.832 110.580 108.800 -0.088 0.000 2.433 188 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 188 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 188 G C 1.444 176.122 174.900 -0.370 0.000 1.186 188 G CA 0.561 45.599 45.100 -0.104 0.000 0.779 188 G HN 0.161 nan 8.290 nan 0.000 0.543 189 L N 0.893 121.705 121.223 -0.685 0.000 2.042 189 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 189 L C 2.596 179.259 176.870 -0.345 0.000 1.076 189 L CA 2.529 56.768 54.840 -1.002 0.000 0.749 189 L CB -0.586 41.045 42.059 -0.713 0.000 0.893 189 L HN 0.279 nan 8.230 nan 0.000 0.432 190 K N -0.772 119.518 120.400 -0.183 0.000 2.002 190 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 190 K C 2.015 178.598 176.600 -0.030 0.000 1.048 190 K CA 1.386 57.638 56.287 -0.058 0.000 0.930 190 K CB -0.291 32.188 32.500 -0.036 0.000 0.714 190 K HN 0.434 nan 8.250 nan 0.000 0.438 191 A N 0.654 123.452 122.820 -0.038 0.000 1.933 191 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 191 A C 1.991 179.590 177.584 0.026 0.000 1.175 191 A CA 1.328 53.362 52.037 -0.005 0.000 0.628 191 A CB -0.823 18.179 19.000 0.003 0.000 0.814 191 A HN 0.521 nan 8.150 nan 0.000 0.444 192 F N 0.186 120.052 119.950 -0.140 0.000 2.126 192 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 192 F C 2.287 178.079 175.800 -0.014 0.000 1.096 192 F CA 2.126 60.072 58.000 -0.089 0.000 1.255 192 F CB -0.181 38.697 39.000 -0.204 0.000 0.997 192 F HN 0.164 nan 8.300 nan 0.000 0.479 193 M N -0.602 119.063 119.600 0.109 0.000 2.160 193 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 193 M C 1.754 178.038 176.300 -0.027 0.000 1.073 193 M CA 1.351 56.689 55.300 0.063 0.000 1.142 193 M CB -0.538 32.141 32.600 0.132 0.000 1.358 193 M HN -0.052 nan 8.290 nan 0.000 0.422 194 D N 0.390 120.780 120.400 -0.018 0.000 2.144 194 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 194 D C 1.728 177.995 176.300 -0.055 0.000 0.984 194 D CA 1.250 55.233 54.000 -0.030 0.000 0.834 194 D CB -0.184 40.606 40.800 -0.017 0.000 0.955 194 D HN 0.187 nan 8.370 nan 0.000 0.465 195 S N -0.937 114.717 115.700 -0.078 0.000 2.603 195 S HA 0.243 4.713 4.470 -0.001 0.000 0.220 195 S C 1.478 175.995 174.600 -0.138 0.000 0.967 195 S CA 0.558 58.702 58.200 -0.094 0.000 0.920 195 S CB 0.453 63.603 63.200 -0.084 0.000 0.773 195 S HN 0.461 nan 8.310 nan 0.000 0.529 196 G N 0.133 108.838 108.800 -0.160 0.000 2.136 196 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.242 196 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.242 196 G C 0.867 175.606 174.900 -0.270 0.000 0.989 196 G CA 0.248 45.240 45.100 -0.180 0.000 0.682 196 G HN 0.561 nan 8.290 nan 0.000 0.522 197 C N 1.057 120.096 119.300 -0.436 0.000 2.432 197 C HA 0.018 4.477 4.460 -0.001 0.000 0.277 197 C C 3.162 177.851 174.990 -0.501 0.000 1.249 197 C CA 1.936 60.576 59.018 -0.631 0.000 1.725 197 C CB -1.073 25.787 27.740 -1.466 0.000 2.028 197 C HN 1.019 nan 8.230 nan 0.000 0.477 198 S N 1.810 117.225 115.700 -0.475 0.000 2.528 198 S HA -0.039 4.430 4.470 -0.001 0.000 0.244 198 S C 1.713 176.312 174.600 -0.002 0.000 0.982 198 S CA 1.085 59.303 58.200 0.030 0.000 0.953 198 S CB -0.463 62.883 63.200 0.243 0.000 0.754 198 S HN 0.655 nan 8.310 nan 0.000 0.529 199 A N 0.420 123.169 122.820 -0.119 0.000 1.930 199 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 199 A C 2.243 179.740 177.584 -0.145 0.000 1.175 199 A CA 1.437 53.404 52.037 -0.117 0.000 0.627 199 A CB -0.982 17.919 19.000 -0.165 0.000 0.815 199 A HN 0.712 nan 8.150 nan 0.000 0.443 200 C N -2.205 116.937 119.300 -0.263 0.000 2.800 200 C HA 0.250 4.709 4.460 -0.001 0.000 0.379 200 C C 0.688 175.561 174.990 -0.195 0.000 1.304 200 C CA -0.536 58.243 59.018 -0.398 0.000 1.960 200 C CB -0.647 26.561 27.740 -0.886 0.000 2.599 200 C HN 0.555 nan 8.230 nan 0.000 0.578 201 H N 3.213 122.330 119.070 0.078 0.000 2.821 201 H HA 0.332 4.887 4.556 -0.001 0.000 0.262 201 H C -0.590 174.976 175.328 0.396 0.000 1.402 201 H CA 0.340 56.530 56.048 0.237 0.000 1.293 201 H CB -0.108 29.861 29.762 0.345 0.000 1.533 201 H HN 0.689 nan 8.280 nan 0.000 0.528 202 N N 0.214 119.159 118.700 0.408 0.000 2.902 202 N HA 0.550 5.290 4.740 -0.001 0.000 0.268 202 N C 0.239 175.960 175.510 0.352 0.000 1.450 202 N CA -0.179 53.160 53.050 0.481 0.000 0.819 202 N CB 1.427 40.061 38.487 0.245 0.000 1.540 202 N HN 0.493 nan 8.380 nan 0.000 0.545 203 G N -0.539 108.459 108.800 0.330 0.000 2.660 203 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.215 203 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.215 203 G C 0.349 175.389 174.900 0.234 0.000 1.345 203 G CA -0.172 45.050 45.100 0.203 0.000 0.877 203 G HN 1.019 nan 8.290 nan 0.000 0.549 204 I N -0.055 120.575 120.570 0.099 0.000 2.208 204 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 204 I C 1.824 177.983 176.117 0.071 0.000 1.097 204 I CA 2.063 63.379 61.300 0.026 0.000 1.363 204 I CB -0.066 37.833 38.000 -0.170 0.000 1.051 204 I HN 0.450 nan 8.210 nan 0.000 0.413 205 N N 1.247 120.006 118.700 0.099 0.000 2.235 205 N HA 0.157 4.897 4.740 -0.001 0.000 0.209 205 N C 0.098 175.670 175.510 0.103 0.000 1.122 205 N CA 0.016 53.125 53.050 0.099 0.000 0.845 205 N CB 0.527 39.078 38.487 0.106 0.000 1.004 205 N HN 0.193 nan 8.380 nan 0.000 0.499 206 L N -0.229 121.097 121.223 0.172 0.000 3.678 206 L HA -0.254 4.085 4.340 -0.001 0.000 0.425 206 L C 0.674 177.720 176.870 0.294 0.000 1.240 206 L CA 1.092 56.069 54.840 0.228 0.000 0.876 206 L CB -2.458 39.602 42.059 0.003 0.000 1.766 206 L HN 0.421 nan 8.230 nan 0.000 0.917 207 G N -2.582 106.362 108.800 0.240 0.000 2.346 207 G HA2 0.486 4.446 3.960 -0.001 0.000 0.294 207 G HA3 0.486 4.446 3.960 -0.001 0.000 0.294 207 G C 0.507 175.457 174.900 0.083 0.000 1.294 207 G CA 0.136 45.357 45.100 0.201 0.000 0.962 207 G HN 1.320 nan 8.290 nan 0.000 0.508 208 G N -1.357 107.444 108.800 0.003 0.000 2.153 208 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.252 208 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.252 208 G C 0.874 175.706 174.900 -0.113 0.000 0.994 208 G CA 1.625 46.665 45.100 -0.100 0.000 0.698 208 G HN 1.105 nan 8.290 nan 0.000 0.521 209 Q N -1.267 118.490 119.800 -0.073 0.000 2.214 209 Q HA 0.635 4.974 4.340 -0.001 0.000 0.229 209 Q C 0.918 176.849 176.000 -0.115 0.000 0.835 209 Q CA 1.107 56.872 55.803 -0.065 0.000 0.953 209 Q CB 1.273 30.018 28.738 0.011 0.000 1.131 209 Q HN 1.445 nan 8.270 nan 0.000 0.501 210 A N -0.223 122.478 122.820 -0.198 0.000 2.599 210 A HA 0.719 5.039 4.320 -0.001 0.000 0.290 210 A C -1.867 175.373 177.584 -0.574 0.000 1.101 210 A CA -0.604 51.240 52.037 -0.321 0.000 0.674 210 A CB 0.722 19.549 19.000 -0.289 0.000 1.277 210 A HN 0.057 nan 8.150 nan 0.000 0.419 211 Y N -0.813 119.157 120.300 -0.549 0.000 2.446 211 Y HA 0.760 5.309 4.550 -0.001 0.000 0.338 211 Y C -0.621 174.827 175.900 -0.754 0.000 1.055 211 Y CA -0.188 57.667 58.100 -0.407 0.000 1.101 211 Y CB 1.930 40.255 38.460 -0.226 0.000 1.221 211 Y HN 0.557 nan 8.280 nan 0.000 0.460 212 F N 1.947 122.080 119.950 0.305 0.000 2.601 212 F HA 0.394 4.920 4.527 -0.001 0.000 0.309 212 F C -2.294 173.657 175.800 0.251 0.000 1.089 212 F CA -2.450 55.731 58.000 0.300 0.000 0.940 212 F CB 2.108 41.364 39.000 0.427 0.000 1.273 212 F HN 0.240 nan 8.300 nan 0.000 0.450 213 P HA 0.146 nan 4.420 nan 0.000 0.237 213 P C -1.142 175.868 177.300 -0.483 0.000 1.723 213 P CA 0.428 63.438 63.100 -0.150 0.000 0.882 213 P CB -0.684 30.856 31.700 -0.266 0.000 1.810 214 F N -0.199 119.969 119.950 0.363 0.000 2.569 214 F HA 0.716 5.242 4.527 -0.001 0.000 0.312 214 F C 0.629 176.512 175.800 0.138 0.000 1.109 214 F CA -0.676 57.459 58.000 0.226 0.000 0.919 214 F CB 2.444 41.532 39.000 0.146 0.000 1.211 214 F HN -0.042 nan 8.300 nan 0.000 0.446 215 G N 1.461 110.296 108.800 0.057 0.000 2.704 215 G HA2 0.549 4.508 3.960 -0.001 0.000 0.293 215 G HA3 0.549 4.508 3.960 -0.001 0.000 0.293 215 G C -2.257 172.469 174.900 -0.290 0.000 1.421 215 G CA -1.007 43.749 45.100 -0.572 0.000 0.870 215 G HN 0.643 nan 8.290 nan 0.000 0.492 216 L N 1.204 122.243 121.223 -0.307 0.000 2.453 216 L HA 0.624 4.963 4.340 -0.001 0.000 0.272 216 L C 0.377 177.200 176.870 -0.079 0.000 1.182 216 L CA 0.179 54.854 54.840 -0.275 0.000 0.858 216 L CB 1.122 42.851 42.059 -0.549 0.000 1.120 216 L HN 0.731 nan 8.230 nan 0.000 0.474 217 V N 1.474 121.383 119.914 -0.008 0.000 3.159 217 V HA 0.539 4.659 4.120 -0.001 0.000 0.308 217 V C -0.687 175.521 176.094 0.189 0.000 1.190 217 V CA -1.240 61.113 62.300 0.088 0.000 1.037 217 V CB 1.619 33.483 31.823 0.068 0.000 1.060 217 V HN 0.765 nan 8.190 nan 0.000 0.437 218 K N 2.161 122.681 120.400 0.200 0.000 2.258 218 K HA 0.355 4.674 4.320 -0.001 0.000 0.284 218 K C 0.009 176.598 176.600 -0.018 0.000 1.051 218 K CA -0.468 55.873 56.287 0.091 0.000 0.923 218 K CB 0.762 33.288 32.500 0.043 0.000 1.046 218 K HN 0.811 nan 8.250 nan 0.000 0.474 219 K N 4.290 124.639 120.400 -0.085 0.000 2.440 219 K HA -0.027 4.292 4.320 -0.001 0.000 0.270 219 K C -1.861 174.706 176.600 -0.055 0.000 0.980 219 K CA -1.163 55.090 56.287 -0.057 0.000 0.953 219 K CB 0.208 32.663 32.500 -0.075 0.000 0.925 219 K HN 0.407 nan 8.250 nan 0.000 0.497 220 P HA -0.088 nan 4.420 nan 0.000 0.230 220 P C -1.123 176.155 177.300 -0.036 0.000 1.158 220 P CA 0.942 64.028 63.100 -0.025 0.000 0.769 220 P CB 0.314 32.007 31.700 -0.012 0.000 0.807 221 D N -2.605 117.768 120.400 -0.046 0.000 2.906 221 D HA 0.010 4.649 4.640 -0.001 0.000 0.160 221 D C -0.463 175.815 176.300 -0.037 0.000 1.124 221 D CA 0.356 54.324 54.000 -0.053 0.000 0.833 221 D CB -1.210 39.557 40.800 -0.055 0.000 0.643 221 D HN 0.136 nan 8.370 nan 0.000 0.366 230 K N 1.252 121.746 120.400 0.156 0.000 2.520 230 K HA 0.103 4.423 4.320 -0.001 0.000 0.197 230 K C 1.240 177.872 176.600 0.055 0.000 1.043 230 K CA 1.779 58.131 56.287 0.109 0.000 0.944 230 K CB -0.171 32.383 32.500 0.091 0.000 0.770 230 K HN 0.188 nan 8.250 nan 0.000 0.480 231 G N 0.563 109.378 108.800 0.025 0.000 3.596 231 G HA2 0.085 4.045 3.960 -0.001 0.000 0.274 231 G HA3 0.085 4.045 3.960 -0.001 0.000 0.274 231 G C 0.907 175.758 174.900 -0.082 0.000 1.007 231 G CA -0.515 44.575 45.100 -0.017 0.000 0.825 231 G HN 0.281 nan 8.290 nan 0.000 0.508 232 R N -1.049 119.364 120.500 -0.145 0.000 2.507 232 R HA 0.422 4.761 4.340 -0.001 0.000 0.230 232 R C -0.625 175.284 176.300 -0.651 0.000 0.897 232 R CA -0.014 55.843 56.100 -0.405 0.000 1.006 232 R CB 0.527 30.523 30.300 -0.506 0.000 1.341 232 R HN 0.182 nan 8.270 nan 0.000 0.604 233 F N -0.037 119.893 119.950 -0.033 0.000 2.603 233 F HA 0.770 5.297 4.527 -0.001 0.000 0.317 233 F C -0.288 175.453 175.800 -0.099 0.000 1.066 233 F CA -0.987 56.966 58.000 -0.079 0.000 0.941 233 F CB 2.363 41.294 39.000 -0.115 0.000 1.291 233 F HN -0.076 nan 8.300 nan 0.000 0.472 234 A N 0.455 123.317 122.820 0.070 0.000 2.612 234 A HA 0.729 5.048 4.320 -0.001 0.000 0.293 234 A C -2.118 175.422 177.584 -0.073 0.000 1.075 234 A CA -0.702 51.325 52.037 -0.015 0.000 0.680 234 A CB 1.386 20.389 19.000 0.005 0.000 1.279 234 A HN 0.466 nan 8.150 nan 0.000 0.411 235 V N 2.462 122.327 119.914 -0.082 0.000 2.333 235 V HA 0.623 4.742 4.120 -0.001 0.000 0.274 235 V C 0.372 176.503 176.094 0.062 0.000 1.028 235 V CA 0.464 62.729 62.300 -0.058 0.000 0.851 235 V CB 0.767 32.555 31.823 -0.059 0.000 1.000 235 V HN 1.184 nan 8.190 nan 0.000 0.456 236 T N 2.183 116.805 114.554 0.114 0.000 2.888 236 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 236 T C -0.395 174.460 174.700 0.259 0.000 1.063 236 T CA -1.189 61.023 62.100 0.188 0.000 1.010 236 T CB 1.571 70.504 68.868 0.109 0.000 1.214 236 T HN 0.432 nan 8.240 nan 0.000 0.533 237 K N 1.652 122.186 120.400 0.224 0.000 2.414 237 K HA 0.352 4.671 4.320 -0.001 0.000 0.272 237 K C 0.883 177.517 176.600 0.057 0.000 0.993 237 K CA -0.375 55.931 56.287 0.031 0.000 0.964 237 K CB 0.164 32.664 32.500 -0.000 0.000 0.925 237 K HN 0.820 nan 8.250 nan 0.000 0.487 238 T N -1.095 113.489 114.554 0.050 0.000 2.754 238 T HA -0.065 4.285 4.350 -0.001 0.000 0.286 238 T C 1.306 176.056 174.700 0.082 0.000 0.997 238 T CA -0.741 61.463 62.100 0.174 0.000 0.982 238 T CB 0.761 69.832 68.868 0.338 0.000 1.027 238 T HN 0.682 nan 8.240 nan 0.000 0.529 239 Q N 0.274 120.111 119.800 0.062 0.000 2.500 239 Q HA -0.013 4.326 4.340 -0.001 0.000 0.213 239 Q C 0.412 176.425 176.000 0.023 0.000 0.974 239 Q CA 0.855 56.669 55.803 0.018 0.000 0.918 239 Q CB -0.467 28.256 28.738 -0.024 0.000 0.980 239 Q HN 0.854 nan 8.270 nan 0.000 0.505 240 S N 0.051 115.779 115.700 0.046 0.000 2.580 240 S HA 0.148 4.618 4.470 -0.001 0.000 0.281 240 S C -0.433 174.190 174.600 0.039 0.000 1.129 240 S CA -0.217 58.002 58.200 0.033 0.000 0.862 240 S CB 0.865 64.085 63.200 0.033 0.000 1.090 240 S HN 0.150 nan 8.310 nan 0.000 0.451 241 D N 0.816 121.220 120.400 0.007 0.000 2.390 241 D HA -0.028 4.611 4.640 -0.001 0.000 0.235 241 D C 0.792 177.093 176.300 0.002 0.000 1.040 241 D CA 0.619 54.613 54.000 -0.011 0.000 0.923 241 D CB -0.023 40.767 40.800 -0.017 0.000 0.886 241 D HN 0.711 nan 8.370 nan 0.000 0.532 242 E N -1.261 118.955 120.200 0.028 0.000 2.340 242 E HA 0.015 4.365 4.350 -0.001 0.000 0.194 242 E C -0.439 176.169 176.600 0.014 0.000 0.996 242 E CA -0.052 56.357 56.400 0.015 0.000 0.869 242 E CB 0.025 29.743 29.700 0.029 0.000 0.835 242 E HN 0.334 nan 8.360 nan 0.000 0.493 243 Y N 1.264 121.535 120.300 -0.048 0.000 2.367 243 Y HA 0.358 4.908 4.550 -0.001 0.000 0.342 243 Y C -0.559 175.309 175.900 -0.053 0.000 0.979 243 Y CA -0.998 57.060 58.100 -0.069 0.000 1.161 243 Y CB 0.569 38.998 38.460 -0.053 0.000 1.155 243 Y HN -0.168 nan 8.280 nan 0.000 0.503 244 V N 2.997 122.567 119.914 -0.573 0.000 3.001 244 V HA 0.679 4.798 4.120 -0.001 0.000 0.314 244 V C -1.330 174.570 176.094 -0.324 0.000 1.099 244 V CA -1.273 60.885 62.300 -0.238 0.000 0.989 244 V CB 2.112 33.893 31.823 -0.069 0.000 1.040 244 V HN 0.541 nan 8.190 nan 0.000 0.434 245 F N 0.932 121.004 119.950 0.203 0.000 2.546 245 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 245 F C 0.358 176.409 175.800 0.419 0.000 1.076 245 F CA -0.716 57.489 58.000 0.342 0.000 0.928 245 F CB 1.917 41.109 39.000 0.319 0.000 1.189 245 F HN 0.668 nan 8.300 nan 0.000 0.465 246 R N 1.937 122.740 120.500 0.504 0.000 2.490 246 R HA 0.607 4.947 4.340 -0.001 0.000 0.280 246 R C -0.714 175.710 176.300 0.206 0.000 1.077 246 R CA -0.395 55.678 56.100 -0.045 0.000 1.065 246 R CB 1.008 31.104 30.300 -0.341 0.000 1.003 246 R HN 0.791 nan 8.270 nan 0.000 0.470 247 A N 3.848 126.750 122.820 0.138 0.000 2.457 247 A HA 0.356 4.676 4.320 -0.001 0.000 0.298 247 A C 0.291 177.957 177.584 0.137 0.000 1.288 247 A CA 0.006 52.143 52.037 0.167 0.000 0.956 247 A CB -0.091 18.948 19.000 0.067 0.000 1.135 247 A HN 0.877 nan 8.150 nan 0.000 0.535 248 A N 5.877 128.853 122.820 0.262 0.000 2.580 248 A HA 0.416 4.736 4.320 -0.001 0.000 0.244 248 A C -1.965 175.721 177.584 0.170 0.000 1.045 248 A CA -0.623 51.496 52.037 0.136 0.000 0.761 248 A CB -0.432 18.707 19.000 0.232 0.000 0.962 248 A HN 0.663 nan 8.150 nan 0.000 0.512 249 P HA 0.097 nan 4.420 nan 0.000 0.271 249 P C 0.297 177.604 177.300 0.011 0.000 1.220 249 P CA 0.086 63.219 63.100 0.055 0.000 0.768 249 P CB 0.696 32.393 31.700 -0.005 0.000 0.848 250 L N 1.835 123.045 121.223 -0.022 0.000 2.591 250 L HA 0.112 4.451 4.340 -0.001 0.000 0.228 250 L C 1.522 178.285 176.870 -0.177 0.000 1.133 250 L CA 0.075 54.825 54.840 -0.150 0.000 0.880 250 L CB -0.397 41.494 42.059 -0.280 0.000 1.033 250 L HN 0.293 nan 8.230 nan 0.000 0.450 251 R N 1.889 122.324 120.500 -0.107 0.000 2.538 251 R HA -0.036 4.304 4.340 -0.001 0.000 0.282 251 R C 0.298 176.561 176.300 -0.062 0.000 1.009 251 R CA 0.089 56.134 56.100 -0.092 0.000 1.063 251 R CB 0.097 30.392 30.300 -0.008 0.000 0.945 251 R HN 0.254 nan 8.270 nan 0.000 0.414 252 N N 0.219 118.870 118.700 -0.082 0.000 2.782 252 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 252 N C 0.867 176.339 175.510 -0.062 0.000 1.101 252 N CA 0.933 53.959 53.050 -0.039 0.000 0.764 252 N CB -1.141 37.386 38.487 0.067 0.000 1.122 252 N HN 0.467 nan 8.380 nan 0.000 0.561 253 V N 0.355 120.194 119.914 -0.125 0.000 2.568 253 V HA -0.161 3.958 4.120 -0.001 0.000 0.253 253 V C 2.205 178.274 176.094 -0.042 0.000 1.072 253 V CA 2.557 64.806 62.300 -0.083 0.000 1.084 253 V CB -0.403 31.299 31.823 -0.202 0.000 0.676 253 V HN 0.526 nan 8.190 nan 0.000 0.469 254 A N -0.691 122.014 122.820 -0.191 0.000 2.168 254 A HA 0.065 4.385 4.320 -0.001 0.000 0.215 254 A C 1.914 179.470 177.584 -0.046 0.000 1.152 254 A CA 1.382 53.280 52.037 -0.231 0.000 0.716 254 A CB -0.335 18.300 19.000 -0.607 0.000 0.794 254 A HN 0.617 nan 8.150 nan 0.000 0.465 255 L N -0.725 120.488 121.223 -0.017 0.000 2.616 255 L HA 0.084 4.423 4.340 -0.001 0.000 0.229 255 L C 1.203 178.071 176.870 -0.002 0.000 1.110 255 L CA 0.974 55.823 54.840 0.016 0.000 0.884 255 L CB 0.012 42.093 42.059 0.036 0.000 1.115 255 L HN 0.441 nan 8.230 nan 0.000 0.481 256 T N -2.573 111.970 114.554 -0.019 0.000 3.355 256 T HA 0.565 4.914 4.350 -0.001 0.000 0.276 256 T C 0.402 174.902 174.700 -0.333 0.000 1.003 256 T CA -0.353 61.687 62.100 -0.100 0.000 0.943 256 T CB 0.371 69.204 68.868 -0.057 0.000 1.158 256 T HN 0.093 nan 8.240 nan 0.000 0.513 257 A N 3.091 125.635 122.820 -0.460 0.000 2.386 257 A HA 0.652 4.972 4.320 -0.001 0.000 0.248 257 A C -1.932 175.206 177.584 -0.744 0.000 1.082 257 A CA -1.423 50.001 52.037 -1.022 0.000 0.789 257 A CB 0.104 18.791 19.000 -0.521 0.000 1.025 257 A HN 0.437 nan 8.150 nan 0.000 0.490 258 P HA 0.281 nan 4.420 nan 0.000 0.275 258 P C -1.121 175.498 177.300 -1.135 0.000 1.266 258 P CA 0.170 62.434 63.100 -1.392 0.000 0.793 258 P CB 0.386 31.023 31.700 -1.771 0.000 1.074 259 Y N -1.525 118.524 120.300 -0.418 0.000 2.568 259 Y HA 0.529 5.079 4.550 -0.001 0.000 0.327 259 Y C 0.439 176.154 175.900 -0.308 0.000 1.163 259 Y CA -0.318 57.541 58.100 -0.400 0.000 1.219 259 Y CB 0.616 38.725 38.460 -0.584 0.000 1.308 259 Y HN 0.295 nan 8.280 nan 0.000 0.503 260 F N -0.339 119.639 119.950 0.046 0.000 2.182 260 F HA -0.292 4.234 4.527 -0.001 0.000 0.320 260 F C 1.647 177.050 175.800 -0.663 0.000 1.254 260 F CA 0.486 58.369 58.000 -0.195 0.000 0.920 260 F CB -0.248 38.603 39.000 -0.247 0.000 4.124 260 F HN 0.868 nan 8.300 nan 0.000 0.152 261 H N -0.020 118.448 119.070 -1.003 0.000 2.460 261 H HA -0.142 4.413 4.556 -0.001 0.000 0.297 261 H C 1.644 176.565 175.328 -0.678 0.000 1.103 261 H CA 1.886 56.994 56.048 -1.567 0.000 1.292 261 H CB -0.562 28.534 29.762 -1.110 0.000 1.376 261 H HN 0.557 nan 8.280 nan 0.000 0.531 262 S N -0.752 114.346 115.700 -1.003 0.000 2.535 262 S HA 0.260 4.729 4.470 -0.001 0.000 0.214 262 S C 1.645 176.003 174.600 -0.403 0.000 0.980 262 S CA 0.242 58.087 58.200 -0.593 0.000 0.907 262 S CB -0.119 62.702 63.200 -0.630 0.000 0.790 262 S HN 0.809 nan 8.310 nan 0.000 0.510 263 G N 1.783 110.334 108.800 -0.415 0.000 2.295 263 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.287 263 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.287 263 G C 0.424 175.053 174.900 -0.452 0.000 1.055 263 G CA 0.565 45.420 45.100 -0.409 0.000 0.922 263 G HN 0.598 nan 8.290 nan 0.000 0.503 264 Q N -1.521 118.016 119.800 -0.437 0.000 2.402 264 Q HA 0.265 4.605 4.340 -0.001 0.000 0.206 264 Q C 1.314 177.089 176.000 -0.374 0.000 0.919 264 Q CA 0.872 56.398 55.803 -0.460 0.000 0.923 264 Q CB 1.139 29.416 28.738 -0.768 0.000 1.048 264 Q HN 0.932 nan 8.270 nan 0.000 0.515 265 V N -1.540 118.222 119.914 -0.253 0.000 2.384 265 V HA 0.206 4.326 4.120 -0.001 0.000 0.287 265 V C -0.405 175.684 176.094 -0.008 0.000 1.020 265 V CA -0.507 61.808 62.300 0.026 0.000 0.850 265 V CB 0.862 32.824 31.823 0.231 0.000 0.987 265 V HN 0.290 nan 8.190 nan 0.000 0.436 266 W N 2.667 124.032 121.300 0.107 0.000 2.640 266 W HA 0.314 4.974 4.660 -0.001 0.000 0.268 266 W C 1.163 177.789 176.519 0.177 0.000 1.263 266 W CA 0.044 57.427 57.345 0.063 0.000 1.344 266 W CB 0.403 29.884 29.460 0.034 0.000 1.093 266 W HN 0.575 nan 8.180 nan 0.000 0.603 267 E N 0.764 121.217 120.200 0.421 0.000 2.191 267 E HA 0.106 4.455 4.350 -0.001 0.000 0.278 267 E C 0.598 177.353 176.600 0.257 0.000 0.972 267 E CA -0.529 56.073 56.400 0.337 0.000 0.804 267 E CB 2.080 31.922 29.700 0.236 0.000 1.110 267 E HN -0.180 nan 8.360 nan 0.000 0.394 268 L N 4.184 125.509 121.223 0.170 0.000 2.083 268 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 268 L C 1.725 178.552 176.870 -0.072 0.000 1.083 268 L CA 1.975 56.726 54.840 -0.148 0.000 0.752 268 L CB -0.212 41.757 42.059 -0.150 0.000 0.899 268 L HN 0.470 nan 8.230 nan 0.000 0.433 269 K N -0.714 119.707 120.400 0.035 0.000 2.097 269 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 269 K C 1.700 178.338 176.600 0.063 0.000 1.049 269 K CA 1.496 57.811 56.287 0.046 0.000 0.933 269 K CB -0.210 32.330 32.500 0.066 0.000 0.717 269 K HN 0.367 nan 8.250 nan 0.000 0.442 270 D N 0.635 121.096 120.400 0.101 0.000 2.103 270 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 270 D C 1.900 178.297 176.300 0.161 0.000 0.978 270 D CA 1.234 55.318 54.000 0.139 0.000 0.829 270 D CB -0.262 40.652 40.800 0.190 0.000 0.981 270 D HN 0.160 nan 8.370 nan 0.000 0.464 271 A N 0.810 123.716 122.820 0.143 0.000 1.908 271 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 271 A C 2.547 180.215 177.584 0.140 0.000 1.181 271 A CA 1.454 53.607 52.037 0.195 0.000 0.627 271 A CB -0.845 17.991 19.000 -0.273 0.000 0.818 271 A HN 0.147 nan 8.150 nan 0.000 0.445 272 V N -0.268 119.655 119.914 0.015 0.000 2.261 272 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 272 V C 3.086 179.220 176.094 0.067 0.000 1.047 272 V CA 1.996 64.313 62.300 0.028 0.000 1.015 272 V CB -1.291 30.535 31.823 0.006 0.000 0.642 272 V HN 0.640 nan 8.190 nan 0.000 0.446 273 A N -0.084 122.777 122.820 0.069 0.000 1.883 273 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 273 A C 2.188 179.812 177.584 0.067 0.000 1.186 273 A CA 2.232 54.306 52.037 0.062 0.000 0.624 273 A CB -0.651 18.387 19.000 0.064 0.000 0.822 273 A HN 0.505 nan 8.150 nan 0.000 0.444 274 I N -0.755 119.873 120.570 0.096 0.000 2.163 274 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 274 I C 2.771 178.923 176.117 0.059 0.000 1.085 274 I CA 1.532 62.876 61.300 0.073 0.000 1.347 274 I CB -0.274 37.770 38.000 0.074 0.000 1.044 274 I HN 0.346 nan 8.210 nan 0.000 0.408 275 M N -0.137 119.533 119.600 0.115 0.000 2.175 275 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 275 M C 2.110 178.423 176.300 0.020 0.000 1.063 275 M CA 1.558 56.912 55.300 0.090 0.000 1.119 275 M CB -1.078 31.614 32.600 0.154 0.000 1.377 275 M HN 0.326 nan 8.290 nan 0.000 0.415 276 G N -0.291 108.524 108.800 0.024 0.000 3.061 276 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.208 276 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.208 276 G C 0.963 175.859 174.900 -0.007 0.000 1.175 276 G CA 0.192 45.291 45.100 -0.002 0.000 0.812 276 G HN 0.560 nan 8.290 nan 0.000 0.523 277 N N -0.664 118.034 118.700 -0.004 0.000 2.143 277 N HA 0.111 4.851 4.740 -0.001 0.000 0.222 277 N C 1.859 177.360 175.510 -0.015 0.000 1.264 277 N CA 0.223 53.270 53.050 -0.005 0.000 0.897 277 N CB 0.679 39.171 38.487 0.008 0.000 1.092 277 N HN 0.227 nan 8.380 nan 0.000 0.516 278 A N 0.972 123.772 122.820 -0.033 0.000 2.239 278 A HA -0.061 4.258 4.320 -0.001 0.000 0.209 278 A C 0.570 178.112 177.584 -0.069 0.000 1.171 278 A CA 0.683 52.690 52.037 -0.050 0.000 0.768 278 A CB 0.067 19.014 19.000 -0.088 0.000 0.790 278 A HN 0.210 nan 8.150 nan 0.000 0.478 279 Q N -2.000 117.764 119.800 -0.060 0.000 2.478 279 Q HA -0.178 4.162 4.340 -0.001 0.000 0.286 279 Q C 0.155 176.091 176.000 -0.106 0.000 1.299 279 Q CA 1.057 56.828 55.803 -0.054 0.000 0.826 279 Q CB -2.507 26.223 28.738 -0.012 0.000 1.199 279 Q HN 0.722 nan 8.270 nan 0.000 0.451 280 L N -1.803 119.328 121.223 -0.154 0.000 2.959 280 L HA 0.534 4.874 4.340 -0.001 0.000 0.259 280 L C 1.014 177.786 176.870 -0.164 0.000 1.185 280 L CA 0.306 55.011 54.840 -0.226 0.000 0.998 280 L CB 0.881 42.724 42.059 -0.360 0.000 1.337 280 L HN 0.393 nan 8.230 nan 0.000 0.555 281 G N -0.401 108.333 108.800 -0.112 0.000 2.325 281 G HA2 0.122 4.081 3.960 -0.001 0.000 0.295 281 G HA3 0.122 4.081 3.960 -0.001 0.000 0.295 281 G C -1.522 173.341 174.900 -0.062 0.000 1.274 281 G CA -0.912 44.134 45.100 -0.090 0.000 0.857 281 G HN -0.171 nan 8.290 nan 0.000 0.499 282 K N 0.792 121.160 120.400 -0.053 0.000 2.451 282 K HA 0.245 4.565 4.320 -0.001 0.000 0.280 282 K C 0.114 176.695 176.600 -0.031 0.000 1.020 282 K CA -0.158 56.108 56.287 -0.036 0.000 1.008 282 K CB 0.740 33.221 32.500 -0.031 0.000 0.917 282 K HN 0.484 nan 8.250 nan 0.000 0.478 283 Q N 1.703 121.491 119.800 -0.021 0.000 2.274 283 Q HA 0.107 4.447 4.340 -0.001 0.000 0.280 283 Q C -0.092 175.903 176.000 -0.010 0.000 1.047 283 Q CA 0.311 56.106 55.803 -0.015 0.000 0.907 283 Q CB 0.308 29.041 28.738 -0.008 0.000 1.171 283 Q HN 0.405 nan 8.270 nan 0.000 0.381 284 L N 1.786 123.006 121.223 -0.006 0.000 2.439 284 L HA 0.369 4.708 4.340 -0.001 0.000 0.269 284 L C 0.157 177.031 176.870 0.006 0.000 1.179 284 L CA -0.511 54.330 54.840 0.001 0.000 0.828 284 L CB 0.560 42.624 42.059 0.008 0.000 1.106 284 L HN 0.625 nan 8.230 nan 0.000 0.467 285 A N 3.656 126.481 122.820 0.008 0.000 2.324 285 A HA 0.551 4.871 4.320 -0.001 0.000 0.330 285 A C -1.829 175.764 177.584 0.013 0.000 1.165 285 A CA -1.628 50.415 52.037 0.009 0.000 0.813 285 A CB 1.076 20.079 19.000 0.006 0.000 1.197 285 A HN 0.552 nan 8.150 nan 0.000 0.484 286 P HA -0.256 nan 4.420 nan 0.000 0.219 286 P C 0.704 178.015 177.300 0.017 0.000 1.158 286 P CA 1.912 65.023 63.100 0.017 0.000 0.895 286 P CB 0.199 31.908 31.700 0.015 0.000 0.792 287 D N -0.971 119.437 120.400 0.014 0.000 2.104 287 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 287 D C 1.511 177.820 176.300 0.016 0.000 0.994 287 D CA 1.179 55.186 54.000 0.012 0.000 0.830 287 D CB -0.646 40.159 40.800 0.008 0.000 0.959 287 D HN 0.240 nan 8.370 nan 0.000 0.452 288 D N 0.691 121.101 120.400 0.016 0.000 2.092 288 D HA -0.120 4.520 4.640 -0.001 0.000 0.193 288 D C 2.411 178.731 176.300 0.034 0.000 0.994 288 D CA 0.523 54.536 54.000 0.021 0.000 0.828 288 D CB -0.513 40.297 40.800 0.017 0.000 0.963 288 D HN 0.069 nan 8.370 nan 0.000 0.450 289 V N 2.049 121.982 119.914 0.033 0.000 2.282 289 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 289 V C 2.473 178.591 176.094 0.040 0.000 1.057 289 V CA 1.777 64.101 62.300 0.039 0.000 1.032 289 V CB -0.418 31.426 31.823 0.035 0.000 0.645 289 V HN 0.194 nan 8.190 nan 0.000 0.447 290 E N 0.210 120.429 120.200 0.032 0.000 2.051 290 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 290 E C 2.101 178.721 176.600 0.032 0.000 0.991 290 E CA 1.372 57.789 56.400 0.028 0.000 0.799 290 E CB -0.528 29.183 29.700 0.018 0.000 0.748 290 E HN 0.628 nan 8.360 nan 0.000 0.449 291 N N 1.123 119.842 118.700 0.032 0.000 2.120 291 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 291 N C 2.134 177.688 175.510 0.073 0.000 1.024 291 N CA 0.750 53.822 53.050 0.035 0.000 0.852 291 N CB -0.355 38.142 38.487 0.018 0.000 1.003 291 N HN 0.209 nan 8.380 nan 0.000 0.424 292 I N 0.629 121.252 120.570 0.087 0.000 2.179 292 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 292 I C 2.054 178.245 176.117 0.124 0.000 1.088 292 I CA 0.816 62.210 61.300 0.157 0.000 1.357 292 I CB -0.285 37.810 38.000 0.158 0.000 1.051 292 I HN -0.085 nan 8.210 nan 0.000 0.409 293 V N 1.197 121.153 119.914 0.069 0.000 2.287 293 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 293 V C 2.754 178.921 176.094 0.123 0.000 1.053 293 V CA 2.089 64.424 62.300 0.058 0.000 1.027 293 V CB -1.080 30.785 31.823 0.071 0.000 0.646 293 V HN 0.518 nan 8.190 nan 0.000 0.447 294 A N -0.292 122.580 122.820 0.086 0.000 1.908 294 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 294 A C 2.114 179.737 177.584 0.064 0.000 1.181 294 A CA 2.189 54.258 52.037 0.052 0.000 0.627 294 A CB -0.720 18.291 19.000 0.019 0.000 0.818 294 A HN 0.573 nan 8.150 nan 0.000 0.445 295 F N 0.737 120.627 119.950 -0.101 0.000 2.102 295 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 295 F C 1.832 177.465 175.800 -0.279 0.000 1.105 295 F CA 1.566 59.439 58.000 -0.213 0.000 1.239 295 F CB -0.583 38.251 39.000 -0.276 0.000 0.991 295 F HN 0.135 nan 8.300 nan 0.000 0.474 296 L N -0.291 120.543 121.223 -0.648 0.000 2.079 296 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 296 L C 2.444 178.986 176.870 -0.546 0.000 1.081 296 L CA 1.718 56.092 54.840 -0.777 0.000 0.752 296 L CB -1.099 40.661 42.059 -0.499 0.000 0.896 296 L HN 0.209 nan 8.230 nan 0.000 0.433 297 H N -0.768 118.105 119.070 -0.328 0.000 2.489 297 H HA -0.126 4.429 4.556 -0.001 0.000 0.293 297 H C 2.432 177.637 175.328 -0.206 0.000 1.066 297 H CA 1.415 57.341 56.048 -0.204 0.000 1.305 297 H CB 0.030 29.723 29.762 -0.116 0.000 1.386 297 H HN 0.371 nan 8.280 nan 0.000 0.551 298 S N -0.073 115.519 115.700 -0.180 0.000 2.603 298 S HA -0.018 4.452 4.470 -0.001 0.000 0.229 298 S C 1.501 175.998 174.600 -0.171 0.000 0.972 298 S CA 0.345 58.465 58.200 -0.134 0.000 0.935 298 S CB -0.270 62.875 63.200 -0.093 0.000 0.769 298 S HN 0.388 nan 8.310 nan 0.000 0.536 299 L N 1.225 122.258 121.223 -0.317 0.000 2.592 299 L HA 0.252 4.591 4.340 -0.001 0.000 0.227 299 L C 0.322 177.112 176.870 -0.133 0.000 1.127 299 L CA -0.202 54.479 54.840 -0.266 0.000 0.884 299 L CB -0.183 41.610 42.059 -0.444 0.000 1.065 299 L HN 0.166 nan 8.230 nan 0.000 0.457 300 S N 1.067 116.707 115.700 -0.101 0.000 2.430 300 S HA 0.372 4.842 4.470 -0.001 0.000 0.282 300 S C 0.739 175.334 174.600 -0.008 0.000 1.186 300 S CA -0.402 57.774 58.200 -0.040 0.000 1.060 300 S CB 1.033 64.220 63.200 -0.022 0.000 0.966 300 S HN 0.352 nan 8.310 nan 0.000 0.501 301 G N 2.628 111.429 108.800 0.000 0.000 2.510 301 G HA2 0.346 4.306 3.960 -0.001 0.000 0.280 301 G HA3 0.346 4.306 3.960 -0.001 0.000 0.280 301 G C -0.491 174.399 174.900 -0.017 0.000 1.386 301 G CA -0.764 44.333 45.100 -0.005 0.000 1.047 301 G HN 0.431 nan 8.290 nan 0.000 0.527 302 K N 1.479 121.856 120.400 -0.038 0.000 2.349 302 K HA 0.175 4.495 4.320 -0.001 0.000 0.289 302 K C 0.185 176.724 176.600 -0.102 0.000 1.064 302 K CA -0.145 56.112 56.287 -0.050 0.000 0.947 302 K CB 1.102 33.573 32.500 -0.049 0.000 1.007 302 K HN 0.357 nan 8.250 nan 0.000 0.478 303 Q N 2.711 122.464 119.800 -0.077 0.000 2.332 303 Q HA 0.189 4.528 4.340 -0.001 0.000 0.263 303 Q C -2.019 173.882 176.000 -0.166 0.000 0.979 303 Q CA -1.803 53.922 55.803 -0.129 0.000 0.885 303 Q CB -0.179 28.566 28.738 0.013 0.000 1.218 303 Q HN 0.274 nan 8.270 nan 0.000 0.405 304 P HA 0.084 nan 4.420 nan 0.000 0.268 304 P C -0.423 176.834 177.300 -0.072 0.000 1.205 304 P CA -0.097 62.869 63.100 -0.224 0.000 0.771 304 P CB 0.541 32.025 31.700 -0.359 0.000 0.858 305 R N 2.419 122.896 120.500 -0.039 0.000 2.207 305 R HA 0.450 4.789 4.340 -0.001 0.000 0.334 305 R C -1.066 175.256 176.300 0.036 0.000 1.013 305 R CA -0.507 55.600 56.100 0.011 0.000 0.858 305 R CB 0.253 30.555 30.300 0.003 0.000 1.094 305 R HN 0.206 nan 8.270 nan 0.000 0.457 306 V N 3.270 123.230 119.914 0.076 0.000 2.495 306 V HA 0.346 4.466 4.120 -0.001 0.000 0.298 306 V C -0.098 176.027 176.094 0.052 0.000 1.031 306 V CA -0.891 61.468 62.300 0.097 0.000 0.871 306 V CB 1.811 33.750 31.823 0.193 0.000 0.988 306 V HN 0.675 nan 8.190 nan 0.000 0.432 307 E N 3.523 123.730 120.200 0.011 0.000 2.115 307 E HA 0.257 4.606 4.350 -0.001 0.000 0.282 307 E C -1.057 175.493 176.600 -0.084 0.000 0.987 307 E CA -0.634 55.761 56.400 -0.007 0.000 0.797 307 E CB 0.731 30.425 29.700 -0.010 0.000 1.086 307 E HN 0.663 nan 8.360 nan 0.000 0.397 308 Y N 6.633 126.810 120.300 -0.205 0.000 2.721 308 Y HA 0.007 4.556 4.550 -0.001 0.000 0.329 308 Y C -1.683 174.031 175.900 -0.310 0.000 1.211 308 Y CA -0.956 56.916 58.100 -0.380 0.000 1.512 308 Y CB 0.557 38.857 38.460 -0.267 0.000 1.249 308 Y HN 0.480 nan 8.280 nan 0.000 0.549 309 P HA 0.100 nan 4.420 nan 0.000 0.274 309 P C -1.204 176.103 177.300 0.012 0.000 1.231 309 P CA -0.180 62.832 63.100 -0.147 0.000 0.790 309 P CB 1.207 32.777 31.700 -0.217 0.000 0.951 310 L N 2.842 124.058 121.223 -0.012 0.000 2.259 310 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 310 L C 0.503 177.355 176.870 -0.030 0.000 1.051 310 L CA -0.698 54.141 54.840 -0.001 0.000 0.824 310 L CB 0.268 42.313 42.059 -0.023 0.000 1.206 310 L HN 0.215 nan 8.230 nan 0.000 0.429 311 L N 5.582 126.808 121.223 0.005 0.000 2.349 311 L HA 0.369 4.709 4.340 -0.001 0.000 0.275 311 L C -1.582 175.248 176.870 -0.066 0.000 1.115 311 L CA -1.733 53.092 54.840 -0.025 0.000 0.820 311 L CB 0.253 42.355 42.059 0.072 0.000 1.135 311 L HN 0.413 nan 8.230 nan 0.000 0.445 312 P HA 0.178 nan 4.420 nan 0.000 0.272 312 P C -0.717 176.556 177.300 -0.046 0.000 1.223 312 P CA -0.503 62.515 63.100 -0.136 0.000 0.784 312 P CB 1.013 32.555 31.700 -0.263 0.000 0.923 313 A N 2.586 125.395 122.820 -0.019 0.000 2.407 313 A HA 0.314 4.634 4.320 -0.001 0.000 0.248 313 A C 0.668 178.273 177.584 0.035 0.000 1.082 313 A CA -0.188 51.857 52.037 0.013 0.000 0.785 313 A CB -0.334 18.672 19.000 0.011 0.000 1.020 313 A HN 0.564 nan 8.150 nan 0.000 0.489 314 S N 0.191 115.922 115.700 0.051 0.000 2.584 314 S HA 0.460 4.929 4.470 -0.001 0.000 0.270 314 S C 0.894 175.529 174.600 0.058 0.000 1.346 314 S CA 0.219 58.460 58.200 0.068 0.000 1.018 314 S CB 0.660 63.910 63.200 0.083 0.000 0.899 314 S HN 1.069 nan 8.310 nan 0.000 0.542 315 T N -1.190 113.401 114.554 0.063 0.000 2.841 315 T HA 0.385 4.735 4.350 -0.001 0.000 0.276 315 T C 0.992 175.722 174.700 0.051 0.000 1.003 315 T CA -0.864 61.266 62.100 0.051 0.000 0.995 315 T CB 0.768 69.665 68.868 0.049 0.000 1.260 315 T HN 0.560 nan 8.240 nan 0.000 0.581 316 E N 0.375 120.599 120.200 0.041 0.000 2.338 316 E HA -0.095 4.255 4.350 -0.001 0.000 0.197 316 E C 1.409 178.033 176.600 0.039 0.000 1.007 316 E CA 1.470 57.893 56.400 0.037 0.000 0.849 316 E CB -1.009 28.708 29.700 0.029 0.000 0.774 316 E HN 0.840 nan 8.360 nan 0.000 0.506 317 T N -1.665 112.915 114.554 0.043 0.000 3.069 317 T HA 0.117 4.466 4.350 -0.001 0.000 0.252 317 T C 0.607 175.339 174.700 0.053 0.000 1.053 317 T CA -0.337 61.788 62.100 0.042 0.000 0.964 317 T CB -0.082 68.807 68.868 0.035 0.000 1.005 317 T HN -0.095 nan 8.240 nan 0.000 0.532 318 T N 4.928 119.523 114.554 0.068 0.000 2.779 318 T HA 0.318 4.667 4.350 -0.001 0.000 0.296 318 T C -2.424 172.340 174.700 0.107 0.000 0.938 318 T CA -0.855 61.300 62.100 0.092 0.000 1.119 318 T CB 0.680 69.611 68.868 0.106 0.000 0.891 318 T HN 0.149 nan 8.240 nan 0.000 0.526 319 P HA 0.062 nan 4.420 nan 0.000 0.265 319 P C 0.093 177.464 177.300 0.118 0.000 1.187 319 P CA -0.163 62.996 63.100 0.099 0.000 0.766 319 P CB 0.526 32.288 31.700 0.104 0.000 0.820 320 R N 3.280 123.789 120.500 0.015 0.000 2.532 320 R HA 0.461 4.801 4.340 -0.001 0.000 0.272 320 R C -2.174 173.956 176.300 -0.283 0.000 1.032 320 R CA -2.204 53.854 56.100 -0.070 0.000 1.089 320 R CB -1.162 29.114 30.300 -0.041 0.000 1.098 320 R HN 0.334 nan 8.270 nan 0.000 0.526 321 P HA 0.106 nan 4.420 nan 0.000 0.269 321 P C -0.826 176.340 177.300 -0.224 0.000 1.211 321 P CA 0.310 63.102 63.100 -0.515 0.000 0.781 321 P CB 0.579 32.084 31.700 -0.325 0.000 0.877 322 A N -0.013 122.713 122.820 -0.156 0.000 2.593 322 A HA 0.437 4.756 4.320 -0.001 0.000 0.304 322 A C -0.395 177.164 177.584 -0.042 0.000 1.233 322 A CA -0.544 51.447 52.037 -0.076 0.000 0.661 322 A CB 0.245 19.212 19.000 -0.056 0.000 1.338 322 A HN 0.501 nan 8.150 nan 0.000 0.495 323 E N 0.000 120.187 120.200 -0.022 0.000 2.725 323 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 323 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 323 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440