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 2boy_1_A DATA FIRST_RESID 2 DATA SEQUENCE STDRTGNIVG KMIAAINAVI KDEKVSYSEY KASTGWLISV GEKNEWPLFL DATA SEQUENCE DVFFEHAIES VAAESNRGSQ SSIQGPYFIP GAPELSIPYT MPMRDDESGD DATA SEQUENCE TLIFRGEVVD QEGAPLADVL LDMWQADAAG EYSFINPTLP DYLFRGKIRT DATA SEQUENCE DENGRFTLRT IVPAPYEIPK NGPTGALLAA AGWHAWRPAH LHWIIAKEGY DATA SEQUENCE ESLTTQLYFE NGQWTGSDVA NAVKPELLLS LDKIEAQSGP HFETSYKFTL DATA SEQUENCE GKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 T N -0.960 113.588 114.554 -0.009 0.000 2.788 3 T HA -0.108 2.719 4.350 -2.539 0.000 0.268 3 T C 1.241 175.935 174.700 -0.009 0.000 1.044 3 T CA 2.044 64.138 62.100 -0.010 0.000 1.139 3 T CB -0.924 67.939 68.868 -0.009 0.000 0.867 3 T HN 0.723 nan 8.240 nan 0.000 0.454 4 D N 1.362 121.757 120.400 -0.008 0.000 2.092 4 D HA -0.148 2.968 4.640 -2.539 0.000 0.193 4 D C 2.412 178.707 176.300 -0.008 0.000 0.994 4 D CA 1.350 55.346 54.000 -0.007 0.000 0.828 4 D CB -0.255 40.542 40.800 -0.005 0.000 0.963 4 D HN 0.461 nan 8.370 nan 0.000 0.450 5 R N -0.559 119.936 120.500 -0.009 0.000 2.070 5 R HA -0.135 2.682 4.340 -2.539 0.000 0.233 5 R C 2.366 178.658 176.300 -0.013 0.000 1.137 5 R CA 2.108 58.202 56.100 -0.010 0.000 0.945 5 R CB -0.849 29.446 30.300 -0.010 0.000 0.845 5 R HN 0.305 nan 8.270 nan 0.000 0.430 6 T N -1.578 112.967 114.554 -0.015 0.000 2.821 6 T HA -0.031 2.795 4.350 -2.539 0.000 0.267 6 T C 1.938 176.627 174.700 -0.018 0.000 1.046 6 T CA 1.419 63.508 62.100 -0.019 0.000 1.139 6 T CB -0.607 68.248 68.868 -0.023 0.000 0.871 6 T HN 0.457 nan 8.240 nan 0.000 0.454 7 G N 1.428 110.220 108.800 -0.014 0.000 2.440 7 G HA2 -0.264 2.173 3.960 -2.539 0.000 0.218 7 G HA3 -0.264 2.173 3.960 -2.539 0.000 0.218 7 G C 1.767 176.661 174.900 -0.011 0.000 1.154 7 G CA 0.949 46.041 45.100 -0.012 0.000 0.767 7 G HN 0.509 nan 8.290 nan 0.000 0.552 8 N N 0.556 119.250 118.700 -0.010 0.000 2.084 8 N HA -0.045 3.172 4.740 -2.539 0.000 0.190 8 N C 2.232 177.736 175.510 -0.010 0.000 1.030 8 N CA 0.909 53.954 53.050 -0.008 0.000 0.849 8 N CB -0.272 38.212 38.487 -0.007 0.000 1.012 8 N HN 0.390 nan 8.380 nan 0.000 0.423 9 I N 0.054 120.615 120.570 -0.014 0.000 2.193 9 I HA -0.183 2.464 4.170 -2.539 0.000 0.240 9 I C 2.022 178.125 176.117 -0.023 0.000 1.084 9 I CA 0.679 61.968 61.300 -0.019 0.000 1.365 9 I CB -0.254 37.731 38.000 -0.025 0.000 1.064 9 I HN -0.099 nan 8.210 nan 0.000 0.410 10 V N 1.053 120.952 119.914 -0.026 0.000 2.343 10 V HA -0.199 2.397 4.120 -2.539 0.000 0.247 10 V C 2.589 178.674 176.094 -0.015 0.000 1.051 10 V CA 2.061 64.345 62.300 -0.026 0.000 1.036 10 V CB -1.674 30.132 31.823 -0.029 0.000 0.654 10 V HN 0.588 nan 8.190 nan 0.000 0.451 11 G N 0.063 108.856 108.800 -0.011 0.000 2.446 11 G HA2 -0.273 2.164 3.960 -2.539 0.000 0.217 11 G HA3 -0.273 2.164 3.960 -2.539 0.000 0.217 11 G C 1.666 176.565 174.900 -0.003 0.000 1.168 11 G CA 1.046 46.143 45.100 -0.006 0.000 0.771 11 G HN 0.487 nan 8.290 nan 0.000 0.551 12 K N -0.354 120.044 120.400 -0.003 0.000 2.057 12 K HA 0.012 2.808 4.320 -2.539 0.000 0.207 12 K C 2.712 179.314 176.600 0.004 0.000 1.049 12 K CA 1.326 57.614 56.287 0.001 0.000 0.931 12 K CB -0.246 32.254 32.500 0.000 0.000 0.714 12 K HN 0.304 nan 8.250 nan 0.000 0.440 13 M N 0.498 120.096 119.600 -0.002 0.000 2.065 13 M HA -0.200 2.757 4.480 -2.539 0.000 0.259 13 M C 2.273 178.581 176.300 0.013 0.000 1.069 13 M CA 1.733 57.034 55.300 0.001 0.000 1.110 13 M CB -0.490 32.096 32.600 -0.022 0.000 1.328 13 M HN 0.118 nan 8.290 nan 0.000 0.405 14 I N 0.213 120.789 120.570 0.009 0.000 2.163 14 I HA -0.295 2.352 4.170 -2.539 0.000 0.243 14 I C 2.746 178.872 176.117 0.016 0.000 1.085 14 I CA 1.385 62.695 61.300 0.016 0.000 1.347 14 I CB -0.664 37.343 38.000 0.011 0.000 1.044 14 I HN 0.297 nan 8.210 nan 0.000 0.408 15 A N 0.732 123.558 122.820 0.010 0.000 1.908 15 A HA -0.193 2.603 4.320 -2.539 0.000 0.218 15 A C 2.544 180.135 177.584 0.013 0.000 1.181 15 A CA 1.993 54.035 52.037 0.009 0.000 0.627 15 A CB -0.863 18.140 19.000 0.006 0.000 0.818 15 A HN 0.456 nan 8.150 nan 0.000 0.445 16 A N -0.292 122.539 122.820 0.019 0.000 1.902 16 A HA -0.065 2.731 4.320 -2.539 0.000 0.217 16 A C 2.120 179.723 177.584 0.032 0.000 1.181 16 A CA 1.528 53.580 52.037 0.026 0.000 0.623 16 A CB -0.565 18.454 19.000 0.032 0.000 0.818 16 A HN 0.495 nan 8.150 nan 0.000 0.443 17 I N 0.009 120.601 120.570 0.037 0.000 2.252 17 I HA -0.226 2.421 4.170 -2.539 0.000 0.245 17 I C 2.000 178.134 176.117 0.028 0.000 1.102 17 I CA 0.984 62.311 61.300 0.045 0.000 1.385 17 I CB -0.334 37.702 38.000 0.060 0.000 1.064 17 I HN 0.279 nan 8.210 nan 0.000 0.414 18 N N 0.982 119.692 118.700 0.017 0.000 2.244 18 N HA -0.104 3.113 4.740 -2.539 0.000 0.183 18 N C 1.856 177.362 175.510 -0.006 0.000 1.016 18 N CA 1.414 54.463 53.050 -0.002 0.000 0.866 18 N CB -0.238 38.244 38.487 -0.008 0.000 0.980 18 N HN 0.350 nan 8.380 nan 0.000 0.430 19 A N 0.526 123.348 122.820 0.004 0.000 1.898 19 A HA -0.054 2.743 4.320 -2.539 0.000 0.216 19 A C 2.470 180.057 177.584 0.005 0.000 1.181 19 A CA 1.091 53.130 52.037 0.003 0.000 0.620 19 A CB -0.634 18.371 19.000 0.009 0.000 0.819 19 A HN 0.093 nan 8.150 nan 0.000 0.442 20 V N 0.238 120.160 119.914 0.013 0.000 2.358 20 V HA -0.263 2.334 4.120 -2.539 0.000 0.246 20 V C 2.408 178.504 176.094 0.003 0.000 1.047 20 V CA 1.937 64.246 62.300 0.015 0.000 1.035 20 V CB -0.698 31.142 31.823 0.029 0.000 0.658 20 V HN 0.570 nan 8.190 nan 0.000 0.452 21 I N -0.036 120.532 120.570 -0.005 0.000 2.151 21 I HA -0.338 2.309 4.170 -2.539 0.000 0.243 21 I C 2.596 178.693 176.117 -0.034 0.000 1.080 21 I CA 2.135 63.420 61.300 -0.025 0.000 1.339 21 I CB -0.371 37.602 38.000 -0.046 0.000 1.039 21 I HN 0.289 nan 8.210 nan 0.000 0.409 22 K N 0.766 121.148 120.400 -0.029 0.000 2.025 22 K HA -0.258 2.538 4.320 -2.539 0.000 0.207 22 K C 1.790 178.379 176.600 -0.017 0.000 1.049 22 K CA 2.168 58.439 56.287 -0.028 0.000 0.933 22 K CB -0.107 32.380 32.500 -0.023 0.000 0.714 22 K HN 0.197 nan 8.250 nan 0.000 0.438 23 D N 0.161 120.555 120.400 -0.009 0.000 2.117 23 D HA -0.116 3.000 4.640 -2.539 0.000 0.198 23 D C 1.301 177.599 176.300 -0.003 0.000 0.982 23 D CA 1.030 55.028 54.000 -0.003 0.000 0.828 23 D CB 0.246 41.049 40.800 0.004 0.000 0.967 23 D HN 0.198 nan 8.370 nan 0.000 0.464 24 E N 0.269 120.467 120.200 -0.004 0.000 2.489 24 E HA -0.019 2.808 4.350 -2.539 0.000 0.193 24 E C 0.052 176.646 176.600 -0.011 0.000 1.057 24 E CA 0.172 56.569 56.400 -0.005 0.000 0.866 24 E CB 0.318 30.017 29.700 -0.002 0.000 0.916 24 E HN 0.217 nan 8.360 nan 0.000 0.500 25 K N 0.385 120.774 120.400 -0.018 0.000 3.257 25 K HA -0.143 2.654 4.320 -2.539 0.000 0.270 25 K C -0.219 176.364 176.600 -0.028 0.000 0.984 25 K CA 0.230 56.502 56.287 -0.024 0.000 0.739 25 K CB -2.594 29.898 32.500 -0.014 0.000 1.351 25 K HN 0.010 nan 8.250 nan 0.000 0.463 26 V N 1.689 121.581 119.914 -0.037 0.000 2.673 26 V HA -0.009 2.587 4.120 -2.539 0.000 0.303 26 V C 1.471 177.532 176.094 -0.055 0.000 1.046 26 V CA 0.478 62.757 62.300 -0.034 0.000 1.126 26 V CB 1.311 33.117 31.823 -0.028 0.000 0.934 26 V HN 0.625 nan 8.190 nan 0.000 0.487 27 S N 3.905 119.593 115.700 -0.019 0.000 2.707 27 S HA 0.380 3.327 4.470 -2.539 0.000 0.276 27 S C 0.630 175.245 174.600 0.025 0.000 1.179 27 S CA -0.399 57.802 58.200 0.003 0.000 0.992 27 S CB 0.639 63.866 63.200 0.045 0.000 1.030 27 S HN 0.493 nan 8.310 nan 0.000 0.554 28 Y N 0.673 120.999 120.300 0.044 0.000 2.293 28 Y HA -0.019 3.008 4.550 -2.539 0.000 0.291 28 Y C 3.098 179.077 175.900 0.131 0.000 1.137 28 Y CA 1.663 59.818 58.100 0.092 0.000 1.202 28 Y CB -0.553 37.941 38.460 0.057 0.000 0.990 28 Y HN 0.812 nan 8.280 nan 0.000 0.537 29 S N -0.189 115.647 115.700 0.226 0.000 2.368 29 S HA -0.197 2.750 4.470 -2.539 0.000 0.224 29 S C 1.889 176.558 174.600 0.115 0.000 1.029 29 S CA 1.610 59.898 58.200 0.146 0.000 0.988 29 S CB -0.224 63.030 63.200 0.090 0.000 0.838 29 S HN 0.559 nan 8.310 nan 0.000 0.462 30 E N -0.541 119.716 120.200 0.095 0.000 2.085 30 E HA -0.192 2.635 4.350 -2.539 0.000 0.194 30 E C 1.839 178.502 176.600 0.105 0.000 0.994 30 E CA 1.622 58.060 56.400 0.063 0.000 0.801 30 E CB -0.376 29.344 29.700 0.033 0.000 0.743 30 E HN 0.786 nan 8.360 nan 0.000 0.453 31 Y N 1.725 122.026 120.300 0.002 0.000 2.128 31 Y HA -0.276 2.751 4.550 -2.539 0.000 0.284 31 Y C 2.027 177.962 175.900 0.059 0.000 1.154 31 Y CA 1.670 59.775 58.100 0.009 0.000 1.149 31 Y CB 0.169 38.609 38.460 -0.034 0.000 0.976 31 Y HN -0.133 nan 8.280 nan 0.000 0.505 32 K N -0.043 120.424 120.400 0.111 0.000 2.057 32 K HA -0.147 2.650 4.320 -2.539 0.000 0.206 32 K C 2.333 178.924 176.600 -0.015 0.000 1.050 32 K CA 1.081 57.373 56.287 0.009 0.000 0.935 32 K CB -0.361 32.198 32.500 0.099 0.000 0.715 32 K HN 0.401 nan 8.250 nan 0.000 0.439 33 A N 1.048 123.880 122.820 0.020 0.000 1.933 33 A HA -0.169 2.628 4.320 -2.539 0.000 0.218 33 A C 2.180 179.782 177.584 0.030 0.000 1.175 33 A CA 1.925 53.974 52.037 0.019 0.000 0.628 33 A CB -0.533 18.473 19.000 0.010 0.000 0.814 33 A HN 0.186 nan 8.150 nan 0.000 0.444 34 S N -0.432 115.268 115.700 0.000 0.000 2.368 34 S HA -0.121 2.826 4.470 -2.539 0.000 0.224 34 S C 2.044 176.676 174.600 0.054 0.000 1.029 34 S CA 1.684 59.902 58.200 0.030 0.000 0.988 34 S CB -0.576 62.622 63.200 -0.004 0.000 0.838 34 S HN 0.704 nan 8.310 nan 0.000 0.462 35 T N 1.771 116.264 114.554 -0.101 0.000 2.684 35 T HA -0.101 2.725 4.350 -2.539 0.000 0.267 35 T C 2.082 176.767 174.700 -0.025 0.000 1.036 35 T CA 1.492 63.522 62.100 -0.117 0.000 1.148 35 T CB -0.952 67.763 68.868 -0.253 0.000 0.863 35 T HN 0.557 nan 8.240 nan 0.000 0.436 36 G N -0.434 108.363 108.800 -0.006 0.000 2.422 36 G HA2 -0.223 2.213 3.960 -2.539 0.000 0.218 36 G HA3 -0.223 2.213 3.960 -2.539 0.000 0.218 36 G C 1.352 176.259 174.900 0.012 0.000 1.146 36 G CA 0.683 45.784 45.100 0.002 0.000 0.769 36 G HN 0.598 nan 8.290 nan 0.000 0.547 37 W N 1.099 122.335 121.300 -0.107 0.000 2.379 37 W HA 0.046 3.180 4.660 -2.542 0.000 0.307 37 W C 2.330 178.746 176.519 -0.172 0.000 1.200 37 W CA 1.134 58.395 57.345 -0.141 0.000 1.297 37 W CB -0.305 29.064 29.460 -0.153 0.000 1.140 37 W HN 0.121 nan 8.180 nan 0.000 0.507 38 L N 0.256 121.473 121.223 -0.009 0.000 2.042 38 L HA -0.266 2.551 4.340 -2.539 0.000 0.210 38 L C 2.442 179.191 176.870 -0.203 0.000 1.076 38 L CA 1.580 56.324 54.840 -0.160 0.000 0.749 38 L CB -0.892 41.258 42.059 0.151 0.000 0.893 38 L HN 0.027 nan 8.230 nan 0.000 0.432 39 I N -0.387 120.113 120.570 -0.115 0.000 2.208 39 I HA -0.335 2.312 4.170 -2.539 0.000 0.245 39 I C 2.802 178.808 176.117 -0.184 0.000 1.097 39 I CA 1.694 62.942 61.300 -0.086 0.000 1.363 39 I CB -0.329 37.639 38.000 -0.054 0.000 1.051 39 I HN 0.381 nan 8.210 nan 0.000 0.413 40 S N 0.314 115.836 115.700 -0.297 0.000 2.399 40 S HA -0.130 2.817 4.470 -2.539 0.000 0.231 40 S C 2.007 176.316 174.600 -0.486 0.000 1.022 40 S CA 1.207 59.201 58.200 -0.343 0.000 0.983 40 S CB -0.927 62.070 63.200 -0.338 0.000 0.803 40 S HN 0.246 nan 8.310 nan 0.000 0.480 41 V N 2.394 121.828 119.914 -0.800 0.000 2.287 41 V HA -0.104 2.493 4.120 -2.539 0.000 0.248 41 V C 2.965 178.654 176.094 -0.675 0.000 1.053 41 V CA 2.033 63.730 62.300 -1.004 0.000 1.027 41 V CB -1.736 29.022 31.823 -1.775 0.000 0.646 41 V HN 0.670 nan 8.190 nan 0.000 0.447 42 G N -0.895 107.710 108.800 -0.326 0.000 2.408 42 G HA2 -0.190 2.247 3.960 -2.539 0.000 0.217 42 G HA3 -0.190 2.247 3.960 -2.539 0.000 0.217 42 G C 1.459 176.348 174.900 -0.018 0.000 1.150 42 G CA 0.681 45.821 45.100 0.066 0.000 0.776 42 G HN 0.575 nan 8.290 nan 0.000 0.542 43 E N 0.259 120.408 120.200 -0.084 0.000 2.150 43 E HA -0.053 2.774 4.350 -2.539 0.000 0.193 43 E C 1.676 178.229 176.600 -0.078 0.000 0.985 43 E CA 0.646 57.006 56.400 -0.067 0.000 0.814 43 E CB 0.086 29.738 29.700 -0.080 0.000 0.752 43 E HN 0.233 nan 8.360 nan 0.000 0.466 44 K N 0.582 120.904 120.400 -0.129 0.000 2.410 44 K HA 0.097 2.894 4.320 -2.539 0.000 0.200 44 K C -0.124 176.427 176.600 -0.082 0.000 1.023 44 K CA -0.071 56.151 56.287 -0.108 0.000 1.149 44 K CB 0.369 32.784 32.500 -0.141 0.000 0.859 44 K HN 0.057 nan 8.250 nan 0.000 0.514 45 N N 1.996 120.659 118.700 -0.062 0.000 2.740 45 N HA -0.174 3.043 4.740 -2.539 0.000 0.248 45 N C -0.212 175.294 175.510 -0.007 0.000 1.062 45 N CA 0.666 53.717 53.050 0.000 0.000 0.704 45 N CB -1.101 37.397 38.487 0.020 0.000 0.968 45 N HN 0.476 nan 8.380 nan 0.000 0.547 46 E N -1.706 118.423 120.200 -0.118 0.000 2.501 46 E HA 0.059 2.886 4.350 -2.539 0.000 0.200 46 E C 0.888 177.429 176.600 -0.098 0.000 1.016 46 E CA -0.381 55.955 56.400 -0.107 0.000 0.921 46 E CB 0.085 29.674 29.700 -0.186 0.000 1.034 46 E HN 0.441 nan 8.360 nan 0.000 0.468 47 W N 1.450 122.799 121.300 0.082 0.000 2.335 47 W HA -0.122 3.013 4.660 -2.542 0.000 0.311 47 W C -0.754 175.881 176.519 0.194 0.000 1.213 47 W CA 1.068 58.508 57.345 0.160 0.000 1.274 47 W CB -1.249 28.272 29.460 0.102 0.000 1.148 47 W HN 0.210 nan 8.180 nan 0.000 0.498 48 P HA -0.205 nan 4.420 nan 0.000 0.215 48 P C 1.706 179.106 177.300 0.167 0.000 1.153 48 P CA 1.350 64.583 63.100 0.222 0.000 0.853 48 P CB -0.308 31.479 31.700 0.145 0.000 0.788 49 L N -1.127 120.180 121.223 0.141 0.000 1.994 49 L HA -0.120 2.696 4.340 -2.539 0.000 0.208 49 L C 2.309 179.281 176.870 0.171 0.000 1.071 49 L CA 1.744 56.638 54.840 0.089 0.000 0.745 49 L CB -1.554 40.567 42.059 0.103 0.000 0.892 49 L HN -0.122 nan 8.230 nan 0.000 0.431 50 F N -0.453 119.574 119.950 0.128 0.000 2.069 50 F HA -0.263 2.742 4.527 -2.536 0.000 0.298 50 F C 2.070 178.112 175.800 0.404 0.000 1.113 50 F CA 1.979 60.143 58.000 0.272 0.000 1.214 50 F CB -0.151 38.964 39.000 0.191 0.000 0.978 50 F HN 0.078 nan 8.300 nan 0.000 0.474 51 L N 0.008 121.406 121.223 0.292 0.000 2.056 51 L HA -0.214 2.603 4.340 -2.539 0.000 0.207 51 L C 2.033 178.997 176.870 0.157 0.000 1.078 51 L CA 1.357 56.377 54.840 0.301 0.000 0.749 51 L CB -0.834 41.473 42.059 0.413 0.000 0.901 51 L HN 0.101 nan 8.230 nan 0.000 0.433 52 D N -0.409 120.050 120.400 0.098 0.000 2.178 52 D HA -0.128 2.988 4.640 -2.539 0.000 0.202 52 D C 2.328 178.588 176.300 -0.066 0.000 0.974 52 D CA 0.868 54.885 54.000 0.029 0.000 0.841 52 D CB -0.085 40.717 40.800 0.003 0.000 0.953 52 D HN 0.055 nan 8.370 nan 0.000 0.478 53 V N 0.062 119.871 119.914 -0.174 0.000 2.261 53 V HA -0.213 2.383 4.120 -2.539 0.000 0.246 53 V C 1.867 177.642 176.094 -0.533 0.000 1.047 53 V CA 1.451 63.502 62.300 -0.416 0.000 1.015 53 V CB -0.362 31.081 31.823 -0.633 0.000 0.642 53 V HN 0.101 nan 8.190 nan 0.000 0.446 54 F N -2.097 117.622 119.950 -0.386 0.000 2.656 54 F HA 0.272 3.283 4.527 -2.527 0.000 0.291 54 F C 1.695 177.025 175.800 -0.783 0.000 1.122 54 F CA 0.609 58.197 58.000 -0.688 0.000 1.427 54 F CB -0.024 38.252 39.000 -1.208 0.000 1.125 54 F HN 0.085 nan 8.300 nan 0.000 0.583 55 F N -1.515 118.472 119.950 0.062 0.000 2.747 55 F HA 0.161 3.164 4.527 -2.539 0.000 0.305 55 F C 2.122 177.829 175.800 -0.154 0.000 1.065 55 F CA -0.042 57.911 58.000 -0.079 0.000 1.230 55 F CB -0.274 38.703 39.000 -0.038 0.000 1.027 55 F HN -0.214 nan 8.300 nan 0.000 0.607 56 E N 1.063 121.319 120.200 0.094 0.000 2.118 56 E HA -0.300 2.527 4.350 -2.539 0.000 0.195 56 E C 1.991 178.599 176.600 0.014 0.000 0.992 56 E CA 2.066 58.502 56.400 0.060 0.000 0.804 56 E CB -0.176 29.570 29.700 0.077 0.000 0.741 56 E HN 0.709 nan 8.360 nan 0.000 0.458 57 H N -0.599 118.488 119.070 0.028 0.000 2.353 57 H HA -0.090 2.940 4.556 -2.544 0.000 0.298 57 H C 1.835 177.187 175.328 0.040 0.000 1.103 57 H CA 1.818 57.877 56.048 0.019 0.000 1.293 57 H CB -0.543 29.207 29.762 -0.020 0.000 1.372 57 H HN 0.190 nan 8.280 nan 0.000 0.501 58 A N 1.810 124.252 122.820 -0.629 0.000 1.898 58 A HA -0.045 2.752 4.320 -2.539 0.000 0.216 58 A C 2.463 179.992 177.584 -0.091 0.000 1.181 58 A CA 1.498 53.354 52.037 -0.302 0.000 0.620 58 A CB -0.471 18.353 19.000 -0.292 0.000 0.819 58 A HN 0.440 nan 8.150 nan 0.000 0.442 59 I N -0.071 120.460 120.570 -0.064 0.000 2.179 59 I HA -0.179 2.468 4.170 -2.539 0.000 0.242 59 I C 2.534 178.658 176.117 0.011 0.000 1.088 59 I CA 1.550 62.845 61.300 -0.009 0.000 1.357 59 I CB -1.142 36.864 38.000 0.011 0.000 1.051 59 I HN 0.434 nan 8.210 nan 0.000 0.409 60 E N 0.669 120.883 120.200 0.024 0.000 2.110 60 E HA -0.207 2.620 4.350 -2.539 0.000 0.193 60 E C 2.300 178.929 176.600 0.048 0.000 0.988 60 E CA 1.351 57.779 56.400 0.047 0.000 0.804 60 E CB 0.070 29.811 29.700 0.069 0.000 0.745 60 E HN 0.299 nan 8.360 nan 0.000 0.458 61 S N 0.010 115.738 115.700 0.047 0.000 2.382 61 S HA -0.128 2.819 4.470 -2.539 0.000 0.228 61 S C 2.154 176.776 174.600 0.037 0.000 1.027 61 S CA 1.429 59.660 58.200 0.051 0.000 0.991 61 S CB -0.334 62.903 63.200 0.063 0.000 0.823 61 S HN 0.290 nan 8.310 nan 0.000 0.469 62 V N 1.381 121.311 119.914 0.025 0.000 2.379 62 V HA 0.101 2.698 4.120 -2.539 0.000 0.245 62 V C 2.446 178.555 176.094 0.025 0.000 1.044 62 V CA 1.934 64.247 62.300 0.022 0.000 1.036 62 V CB -1.391 30.440 31.823 0.014 0.000 0.664 62 V HN 0.508 nan 8.190 nan 0.000 0.453 63 A N 0.541 123.377 122.820 0.027 0.000 1.940 63 A HA -0.025 2.772 4.320 -2.539 0.000 0.219 63 A C 2.507 180.113 177.584 0.037 0.000 1.176 63 A CA 2.437 54.492 52.037 0.030 0.000 0.631 63 A CB -1.184 17.836 19.000 0.034 0.000 0.814 63 A HN 1.106 nan 8.150 nan 0.000 0.446 64 A N -0.605 122.240 122.820 0.042 0.000 2.015 64 A HA -0.099 2.698 4.320 -2.539 0.000 0.219 64 A C 1.791 179.400 177.584 0.042 0.000 1.163 64 A CA 1.434 53.500 52.037 0.048 0.000 0.646 64 A CB -0.382 18.651 19.000 0.055 0.000 0.806 64 A HN 0.453 nan 8.150 nan 0.000 0.448 65 E N 0.442 120.663 120.200 0.035 0.000 2.273 65 E HA -0.110 2.717 4.350 -2.539 0.000 0.198 65 E C 1.366 177.983 176.600 0.029 0.000 1.002 65 E CA 1.213 57.631 56.400 0.030 0.000 0.828 65 E CB -0.255 29.460 29.700 0.025 0.000 0.747 65 E HN 0.521 nan 8.360 nan 0.000 0.491 66 S N 0.886 116.604 115.700 0.030 0.000 2.577 66 S HA 0.073 3.019 4.470 -2.539 0.000 0.219 66 S C 0.316 174.937 174.600 0.035 0.000 0.962 66 S CA -0.454 57.763 58.200 0.029 0.000 0.921 66 S CB 0.086 63.301 63.200 0.025 0.000 0.789 66 S HN 0.162 nan 8.310 nan 0.000 0.497 67 N N 2.379 121.105 118.700 0.042 0.000 2.412 67 N HA 0.075 3.292 4.740 -2.539 0.000 0.254 67 N C 0.818 176.359 175.510 0.051 0.000 1.232 67 N CA 0.381 53.462 53.050 0.052 0.000 0.880 67 N CB 0.371 38.893 38.487 0.060 0.000 1.076 67 N HN 0.288 nan 8.380 nan 0.000 0.458 68 R N 0.654 121.190 120.500 0.059 0.000 2.397 68 R HA 0.249 3.066 4.340 -2.539 0.000 0.241 68 R C 0.961 177.306 176.300 0.075 0.000 0.914 68 R CA -0.149 55.987 56.100 0.061 0.000 1.071 68 R CB 0.608 30.945 30.300 0.061 0.000 1.116 68 R HN 0.549 nan 8.270 nan 0.000 0.524 69 G N 0.101 108.950 108.800 0.082 0.000 3.247 69 G HA2 0.239 2.676 3.960 -2.539 0.000 0.226 69 G HA3 0.239 2.676 3.960 -2.539 0.000 0.226 69 G C -0.410 174.543 174.900 0.089 0.000 1.220 69 G CA -0.360 44.795 45.100 0.091 0.000 0.875 69 G HN 0.142 nan 8.290 nan 0.000 0.606 70 S N -0.910 114.857 115.700 0.111 0.000 2.641 70 S HA 0.405 3.352 4.470 -2.539 0.000 0.261 70 S C 0.318 175.001 174.600 0.139 0.000 1.257 70 S CA -0.202 58.067 58.200 0.115 0.000 0.983 70 S CB 1.026 64.304 63.200 0.129 0.000 0.990 70 S HN 0.658 nan 8.310 nan 0.000 0.572 71 Q N 1.022 120.908 119.800 0.143 0.000 2.361 71 Q HA 0.334 3.151 4.340 -2.539 0.000 0.276 71 Q C -0.128 175.956 176.000 0.140 0.000 1.022 71 Q CA 0.305 56.185 55.803 0.127 0.000 0.898 71 Q CB 0.450 29.260 28.738 0.120 0.000 1.246 71 Q HN 0.853 nan 8.270 nan 0.000 0.410 72 S N 1.557 117.326 115.700 0.115 0.000 2.739 72 S HA 0.896 3.843 4.470 -2.539 0.000 0.306 72 S C -0.456 174.207 174.600 0.105 0.000 1.115 72 S CA -0.594 57.674 58.200 0.114 0.000 0.985 72 S CB 1.967 65.226 63.200 0.099 0.000 1.133 72 S HN 0.583 nan 8.310 nan 0.000 0.541 73 S N -0.651 115.111 115.700 0.104 0.000 2.688 73 S HA 0.558 3.504 4.470 -2.539 0.000 0.275 73 S C -0.652 174.012 174.600 0.106 0.000 1.175 73 S CA -0.982 57.279 58.200 0.103 0.000 0.818 73 S CB 0.501 63.764 63.200 0.105 0.000 1.157 73 S HN 1.102 nan 8.310 nan 0.000 0.482 74 I N 1.130 121.764 120.570 0.108 0.000 2.892 74 I HA 0.252 2.899 4.170 -2.539 0.000 0.287 74 I C 1.278 177.491 176.117 0.160 0.000 1.205 74 I CA 0.004 61.374 61.300 0.116 0.000 1.409 74 I CB 0.418 38.480 38.000 0.105 0.000 1.367 74 I HN 0.892 nan 8.210 nan 0.000 0.597 75 Q N 3.868 123.769 119.800 0.169 0.000 2.137 75 Q HA 0.195 3.011 4.340 -2.539 0.000 0.198 75 Q C 1.037 177.203 176.000 0.277 0.000 0.960 75 Q CA 0.986 56.943 55.803 0.257 0.000 0.847 75 Q CB -0.045 28.797 28.738 0.174 0.000 0.915 75 Q HN 1.129 nan 8.270 nan 0.000 0.448 76 G N 0.437 109.329 108.800 0.154 0.000 2.855 76 G HA2 -0.201 2.236 3.960 -2.539 0.000 0.352 76 G HA3 -0.201 2.236 3.960 -2.539 0.000 0.352 76 G C -2.280 172.612 174.900 -0.013 0.000 1.415 76 G CA -0.169 44.964 45.100 0.054 0.000 0.871 76 G HN 0.320 nan 8.290 nan 0.000 0.543 77 P HA 0.238 nan 4.420 nan 0.000 0.268 77 P C 0.105 177.391 177.300 -0.024 0.000 1.329 77 P CA 0.576 63.585 63.100 -0.150 0.000 0.899 77 P CB 0.239 31.802 31.700 -0.228 0.000 1.378 78 Y N -1.050 119.195 120.300 -0.091 0.000 2.584 78 Y HA 0.304 3.322 4.550 -2.553 0.000 0.254 78 Y C 0.731 176.405 175.900 -0.377 0.000 1.177 78 Y CA -2.395 55.556 58.100 -0.248 0.000 1.216 78 Y CB -0.906 37.227 38.460 -0.545 0.000 1.172 78 Y HN -0.148 nan 8.280 nan 0.000 0.529 79 F N 2.328 121.986 119.950 -0.488 0.000 2.518 79 F HA 0.406 3.398 4.527 -2.559 0.000 0.359 79 F C -0.230 175.169 175.800 -0.669 0.000 1.118 79 F CA -0.742 56.569 58.000 -1.148 0.000 1.287 79 F CB 0.477 38.844 39.000 -1.055 0.000 1.132 79 F HN -0.183 nan 8.300 nan 0.000 0.587 80 I N 7.626 127.245 120.570 -1.586 0.000 2.478 80 I HA 0.248 2.895 4.170 -2.539 0.000 0.287 80 I C -2.329 172.909 176.117 -1.465 0.000 1.042 80 I CA -1.928 58.602 61.300 -1.283 0.000 1.067 80 I CB 1.759 39.160 38.000 -0.999 0.000 1.233 80 I HN 0.425 nan 8.210 nan 0.000 0.431 81 P HA 0.217 nan 4.420 nan 0.000 0.272 81 P C 0.654 177.798 177.300 -0.259 0.000 1.240 81 P CA 0.372 63.115 63.100 -0.595 0.000 0.791 81 P CB 1.156 32.710 31.700 -0.244 0.000 0.978 82 G N -0.527 108.178 108.800 -0.158 0.000 2.157 82 G HA2 -0.110 2.327 3.960 -2.539 0.000 0.239 82 G HA3 -0.110 2.327 3.960 -2.539 0.000 0.239 82 G C 0.428 175.016 174.900 -0.520 0.000 0.982 82 G CA 0.062 45.062 45.100 -0.166 0.000 0.650 82 G HN 0.849 nan 8.290 nan 0.000 0.527 83 A N 1.107 123.627 122.820 -0.500 0.000 2.520 83 A HA 0.548 3.345 4.320 -2.539 0.000 0.235 83 A C -0.843 176.426 177.584 -0.525 0.000 1.065 83 A CA 0.106 51.703 52.037 -0.733 0.000 0.764 83 A CB 0.061 18.948 19.000 -0.188 0.000 1.002 83 A HN 0.359 nan 8.150 nan 0.000 0.502 84 P HA 0.094 nan 4.420 nan 0.000 0.268 84 P C -0.690 176.510 177.300 -0.167 0.000 1.205 84 P CA 0.030 62.968 63.100 -0.270 0.000 0.771 84 P CB 0.382 31.965 31.700 -0.194 0.000 0.858 85 E N 2.719 122.847 120.200 -0.119 0.000 2.265 85 E HA 0.151 2.978 4.350 -2.539 0.000 0.272 85 E C 0.135 176.709 176.600 -0.043 0.000 1.067 85 E CA -0.299 56.051 56.400 -0.083 0.000 0.900 85 E CB 0.195 29.868 29.700 -0.044 0.000 1.017 85 E HN 0.397 nan 8.360 nan 0.000 0.431 86 L N 2.229 123.416 121.223 -0.060 0.000 2.453 86 L HA 0.189 3.006 4.340 -2.539 0.000 0.261 86 L C 0.716 177.729 176.870 0.237 0.000 1.179 86 L CA -0.369 54.499 54.840 0.046 0.000 0.813 86 L CB 0.710 42.767 42.059 -0.003 0.000 1.110 86 L HN 0.551 nan 8.230 nan 0.000 0.466 87 S N 0.886 116.734 115.700 0.247 0.000 2.578 87 S HA 0.551 3.498 4.470 -2.539 0.000 0.301 87 S C -0.305 174.381 174.600 0.144 0.000 1.091 87 S CA -0.973 57.353 58.200 0.209 0.000 1.032 87 S CB 1.809 65.064 63.200 0.092 0.000 1.064 87 S HN 0.295 nan 8.310 nan 0.000 0.508 88 I N 3.281 123.808 120.570 -0.072 0.000 2.683 88 I HA 0.191 2.837 4.170 -2.539 0.000 0.286 88 I C -1.629 174.438 176.117 -0.083 0.000 1.175 88 I CA -1.452 59.696 61.300 -0.253 0.000 1.429 88 I CB -0.399 37.438 38.000 -0.271 0.000 1.371 88 I HN 0.618 nan 8.210 nan 0.000 0.569 89 P HA 0.219 nan 4.420 nan 0.000 0.287 89 P C -0.942 176.396 177.300 0.062 0.000 1.281 89 P CA -0.370 62.690 63.100 -0.066 0.000 0.781 89 P CB 0.236 31.933 31.700 -0.003 0.000 0.903 90 Y N 1.458 121.817 120.300 0.100 0.000 2.802 90 Y HA 0.067 3.098 4.550 -2.532 0.000 0.333 90 Y C 0.892 176.852 175.900 0.100 0.000 1.244 90 Y CA 0.216 58.374 58.100 0.097 0.000 1.558 90 Y CB 0.181 38.724 38.460 0.138 0.000 1.233 90 Y HN 0.270 nan 8.280 nan 0.000 0.547 91 T N 5.368 120.062 114.554 0.234 0.000 2.937 91 T HA 0.251 3.078 4.350 -2.539 0.000 0.297 91 T C -0.117 174.626 174.700 0.071 0.000 0.991 91 T CA -1.012 61.171 62.100 0.137 0.000 0.990 91 T CB 0.793 69.713 68.868 0.087 0.000 0.991 91 T HN 0.362 nan 8.240 nan 0.000 0.440 92 M N 3.385 123.021 119.600 0.060 0.000 2.252 92 M HA 0.212 3.169 4.480 -2.539 0.000 0.333 92 M C -2.303 173.911 176.300 -0.143 0.000 1.111 92 M CA -2.694 52.602 55.300 -0.007 0.000 1.140 92 M CB -0.538 32.115 32.600 0.088 0.000 1.538 92 M HN 0.187 nan 8.290 nan 0.000 0.448 93 P HA 0.189 nan 4.420 nan 0.000 0.265 93 P C -0.773 176.248 177.300 -0.465 0.000 1.222 93 P CA 0.607 63.575 63.100 -0.220 0.000 0.767 93 P CB 0.318 31.947 31.700 -0.118 0.000 0.801 94 M N 2.573 121.955 119.600 -0.363 0.000 2.550 94 M HA 0.415 3.371 4.480 -2.539 0.000 0.292 94 M C 0.325 176.506 176.300 -0.199 0.000 1.221 94 M CA -0.909 54.138 55.300 -0.422 0.000 0.873 94 M CB 2.860 35.260 32.600 -0.333 0.000 1.727 94 M HN 0.111 nan 8.290 nan 0.000 0.459 95 R N 0.503 120.917 120.500 -0.143 0.000 2.615 95 R HA 0.112 2.929 4.340 -2.539 0.000 0.270 95 R C 0.292 176.565 176.300 -0.044 0.000 1.081 95 R CA -0.444 55.612 56.100 -0.074 0.000 1.154 95 R CB 0.469 30.743 30.300 -0.044 0.000 1.063 95 R HN 0.613 nan 8.270 nan 0.000 0.519 96 D N 1.143 121.525 120.400 -0.030 0.000 2.311 96 D HA -0.139 2.978 4.640 -2.539 0.000 0.212 96 D C 0.344 176.642 176.300 -0.003 0.000 0.972 96 D CA 1.357 55.348 54.000 -0.016 0.000 0.887 96 D CB 0.025 40.818 40.800 -0.012 0.000 0.915 96 D HN 0.548 nan 8.370 nan 0.000 0.497 97 D N -0.142 120.258 120.400 0.001 0.000 2.623 97 D HA 0.041 3.157 4.640 -2.539 0.000 0.252 97 D C 0.062 176.379 176.300 0.027 0.000 1.294 97 D CA -0.450 53.559 54.000 0.014 0.000 0.824 97 D CB -0.429 40.378 40.800 0.011 0.000 1.070 97 D HN -0.177 nan 8.370 nan 0.000 0.487 98 E N 1.268 121.487 120.200 0.031 0.000 2.480 98 E HA 0.128 2.955 4.350 -2.539 0.000 0.258 98 E C 0.089 176.740 176.600 0.086 0.000 0.984 98 E CA 0.004 56.445 56.400 0.068 0.000 0.930 98 E CB 0.530 30.276 29.700 0.076 0.000 0.936 98 E HN 0.298 nan 8.360 nan 0.000 0.466 99 S N 2.830 118.582 115.700 0.087 0.000 2.669 99 S HA 0.866 3.813 4.470 -2.539 0.000 0.270 99 S C 0.499 175.148 174.600 0.082 0.000 1.225 99 S CA -0.133 58.111 58.200 0.073 0.000 0.991 99 S CB 1.495 64.726 63.200 0.052 0.000 0.987 99 S HN 1.034 nan 8.310 nan 0.000 0.552 100 G N 0.399 109.238 108.800 0.065 0.000 2.440 100 G HA2 0.098 2.535 3.960 -2.539 0.000 0.684 100 G HA3 0.098 2.535 3.960 -2.539 0.000 0.684 100 G C -1.847 173.104 174.900 0.085 0.000 1.309 100 G CA -0.866 44.265 45.100 0.051 0.000 0.931 100 G HN 0.778 nan 8.290 nan 0.000 0.612 101 D N 0.870 121.323 120.400 0.088 0.000 2.308 101 D HA 0.469 3.586 4.640 -2.539 0.000 0.251 101 D C 0.876 177.301 176.300 0.208 0.000 1.127 101 D CA 0.406 54.521 54.000 0.191 0.000 0.876 101 D CB 1.145 42.103 40.800 0.263 0.000 1.176 101 D HN 0.409 nan 8.370 nan 0.000 0.446 102 T N 2.123 116.819 114.554 0.236 0.000 2.916 102 T HA 0.209 3.036 4.350 -2.539 0.000 0.303 102 T C 0.097 174.971 174.700 0.290 0.000 1.025 102 T CA -0.141 62.085 62.100 0.211 0.000 1.142 102 T CB 0.335 69.288 68.868 0.143 0.000 0.947 102 T HN 0.125 nan 8.240 nan 0.000 0.544 103 L N 5.440 126.812 121.223 0.249 0.000 2.356 103 L HA 0.569 3.386 4.340 -2.539 0.000 0.277 103 L C -1.274 175.767 176.870 0.285 0.000 0.996 103 L CA -0.653 54.373 54.840 0.309 0.000 0.822 103 L CB 1.194 43.430 42.059 0.296 0.000 1.256 103 L HN 0.435 nan 8.230 nan 0.000 0.413 104 I N 5.532 126.276 120.570 0.291 0.000 2.330 104 I HA 0.281 2.928 4.170 -2.539 0.000 0.289 104 I C -0.783 175.537 176.117 0.338 0.000 1.001 104 I CA -0.332 61.123 61.300 0.258 0.000 1.193 104 I CB 0.956 39.039 38.000 0.137 0.000 1.345 104 I HN 0.539 nan 8.210 nan 0.000 0.461 105 F N 7.113 127.220 119.950 0.260 0.000 2.402 105 F HA 0.493 3.509 4.527 -2.518 0.000 0.355 105 F C 0.165 176.080 175.800 0.191 0.000 1.123 105 F CA -0.669 57.500 58.000 0.282 0.000 1.021 105 F CB 0.782 40.041 39.000 0.431 0.000 1.160 105 F HN 0.358 nan 8.300 nan 0.000 0.451 106 R N 4.510 124.889 120.500 -0.202 0.000 2.215 106 R HA 0.519 3.336 4.340 -2.539 0.000 0.336 106 R C 0.080 176.096 176.300 -0.474 0.000 0.996 106 R CA -0.693 55.280 56.100 -0.212 0.000 0.847 106 R CB 1.235 31.436 30.300 -0.164 0.000 1.127 106 R HN 0.844 nan 8.270 nan 0.000 0.465 107 G N 1.471 109.875 108.800 -0.661 0.000 2.410 107 G HA2 0.375 2.811 3.960 -2.539 0.000 0.330 107 G HA3 0.375 2.811 3.960 -2.539 0.000 0.330 107 G C -1.067 173.548 174.900 -0.475 0.000 1.142 107 G CA -0.290 44.390 45.100 -0.701 0.000 0.902 107 G HN 0.526 nan 8.290 nan 0.000 0.491 108 E N 0.016 120.147 120.200 -0.115 0.000 2.331 108 E HA 0.525 3.351 4.350 -2.539 0.000 0.275 108 E C -1.597 175.108 176.600 0.175 0.000 0.895 108 E CA -0.650 55.748 56.400 -0.003 0.000 0.753 108 E CB 2.668 32.321 29.700 -0.078 0.000 1.216 108 E HN 0.271 nan 8.360 nan 0.000 0.434 109 V N 4.050 124.067 119.914 0.171 0.000 2.531 109 V HA 0.462 3.059 4.120 -2.539 0.000 0.301 109 V C -0.002 176.123 176.094 0.052 0.000 1.034 109 V CA -0.722 61.675 62.300 0.162 0.000 0.865 109 V CB 1.232 33.136 31.823 0.136 0.000 0.995 109 V HN 0.548 nan 8.190 nan 0.000 0.424 110 V N 0.999 120.930 119.914 0.028 0.000 3.113 110 V HA 0.875 3.472 4.120 -2.539 0.000 0.316 110 V C -0.416 175.671 176.094 -0.012 0.000 1.125 110 V CA -0.769 61.529 62.300 -0.003 0.000 1.026 110 V CB 2.115 33.933 31.823 -0.008 0.000 1.080 110 V HN 0.832 nan 8.190 nan 0.000 0.444 111 D N 0.969 121.370 120.400 0.001 0.000 2.506 111 D HA 0.199 3.315 4.640 -2.539 0.000 0.272 111 D C 1.066 177.406 176.300 0.068 0.000 1.214 111 D CA -0.053 53.980 54.000 0.055 0.000 1.067 111 D CB 0.399 41.276 40.800 0.129 0.000 1.117 111 D HN 0.720 nan 8.370 nan 0.000 0.578 112 Q N -0.917 118.942 119.800 0.098 0.000 2.436 112 Q HA -0.103 2.714 4.340 -2.539 0.000 0.209 112 Q C 0.331 176.358 176.000 0.045 0.000 0.965 112 Q CA 0.864 56.707 55.803 0.067 0.000 0.910 112 Q CB -0.236 28.544 28.738 0.071 0.000 0.980 112 Q HN 0.444 nan 8.270 nan 0.000 0.491 113 E N 0.626 120.855 120.200 0.048 0.000 2.489 113 E HA 0.088 2.915 4.350 -2.539 0.000 0.193 113 E C 1.161 177.772 176.600 0.018 0.000 1.057 113 E CA 0.677 57.095 56.400 0.031 0.000 0.866 113 E CB 0.322 30.042 29.700 0.034 0.000 0.916 113 E HN 0.595 nan 8.360 nan 0.000 0.500 114 G N 1.008 109.818 108.800 0.016 0.000 2.179 114 G HA2 -0.299 2.138 3.960 -2.539 0.000 0.260 114 G HA3 -0.299 2.138 3.960 -2.539 0.000 0.260 114 G C 0.536 175.437 174.900 0.001 0.000 0.977 114 G CA 0.212 45.312 45.100 0.000 0.000 0.641 114 G HN 0.577 nan 8.290 nan 0.000 0.533 115 A N 0.708 123.536 122.820 0.013 0.000 2.371 115 A HA 0.722 3.518 4.320 -2.539 0.000 0.257 115 A C -1.607 175.982 177.584 0.008 0.000 1.089 115 A CA -0.969 51.076 52.037 0.014 0.000 0.794 115 A CB 0.451 19.467 19.000 0.026 0.000 1.029 115 A HN 0.161 nan 8.150 nan 0.000 0.488 116 P HA 0.227 nan 4.420 nan 0.000 0.268 116 P C -0.961 176.337 177.300 -0.003 0.000 1.205 116 P CA 0.303 63.407 63.100 0.007 0.000 0.771 116 P CB 0.354 32.063 31.700 0.015 0.000 0.858 117 L N 2.103 123.313 121.223 -0.021 0.000 2.298 117 L HA 0.582 3.398 4.340 -2.539 0.000 0.284 117 L C 0.506 177.368 176.870 -0.013 0.000 1.013 117 L CA -0.810 53.992 54.840 -0.063 0.000 0.824 117 L CB 1.351 43.293 42.059 -0.195 0.000 1.221 117 L HN 0.371 nan 8.230 nan 0.000 0.418 118 A N 1.947 124.771 122.820 0.008 0.000 2.286 118 A HA 0.400 3.197 4.320 -2.539 0.000 0.286 118 A C 0.381 177.984 177.584 0.033 0.000 1.097 118 A CA -0.259 51.801 52.037 0.039 0.000 0.821 118 A CB 0.322 19.349 19.000 0.046 0.000 1.076 118 A HN 0.902 nan 8.150 nan 0.000 0.490 119 D N -0.627 119.806 120.400 0.055 0.000 2.945 119 D HA -0.136 2.981 4.640 -2.539 0.000 0.225 119 D C -0.142 176.173 176.300 0.025 0.000 1.158 119 D CA 1.094 55.123 54.000 0.048 0.000 0.805 119 D CB -1.794 39.033 40.800 0.045 0.000 1.098 119 D HN 0.305 nan 8.370 nan 0.000 0.426 120 V N 1.229 121.151 119.914 0.013 0.000 2.637 120 V HA 0.095 2.691 4.120 -2.539 0.000 0.296 120 V C 0.972 177.056 176.094 -0.016 0.000 1.046 120 V CA -0.200 62.090 62.300 -0.016 0.000 1.066 120 V CB 1.818 33.621 31.823 -0.033 0.000 0.968 120 V HN 0.187 nan 8.190 nan 0.000 0.483 121 L N 6.150 127.357 121.223 -0.026 0.000 2.289 121 L HA 0.563 3.379 4.340 -2.539 0.000 0.285 121 L C -1.102 175.734 176.870 -0.057 0.000 1.049 121 L CA -0.490 54.325 54.840 -0.041 0.000 0.804 121 L CB 1.458 43.505 42.059 -0.019 0.000 1.195 121 L HN 0.531 nan 8.230 nan 0.000 0.428 122 L N 4.706 125.873 121.223 -0.094 0.000 2.356 122 L HA 0.467 3.284 4.340 -2.539 0.000 0.277 122 L C -0.363 176.499 176.870 -0.013 0.000 0.996 122 L CA -0.314 54.496 54.840 -0.050 0.000 0.822 122 L CB 1.747 43.752 42.059 -0.091 0.000 1.256 122 L HN 0.436 nan 8.230 nan 0.000 0.413 123 D N 3.672 124.128 120.400 0.093 0.000 2.280 123 D HA 0.429 3.546 4.640 -2.539 0.000 0.236 123 D C -1.053 175.379 176.300 0.220 0.000 1.082 123 D CA -0.173 53.928 54.000 0.168 0.000 0.834 123 D CB 1.603 42.569 40.800 0.277 0.000 1.100 123 D HN 0.245 nan 8.370 nan 0.000 0.486 124 M N 4.804 124.450 119.600 0.077 0.000 2.395 124 M HA 0.450 3.407 4.480 -2.539 0.000 0.307 124 M C -1.846 174.563 176.300 0.181 0.000 1.091 124 M CA -0.734 54.438 55.300 -0.214 0.000 0.919 124 M CB 1.890 33.975 32.600 -0.859 0.000 1.662 124 M HN 0.524 nan 8.290 nan 0.000 0.440 125 W N 4.432 125.689 121.300 -0.071 0.000 3.033 125 W HA 0.737 4.218 4.660 -1.966 0.000 0.336 125 W C -1.686 174.965 176.519 0.219 0.000 1.173 125 W CA -0.686 56.742 57.345 0.137 0.000 1.185 125 W CB 0.709 30.317 29.460 0.247 0.000 1.425 125 W HN 0.823 nan 8.180 nan 0.000 0.536 126 Q N 1.674 121.662 119.800 0.313 0.000 2.575 126 Q HA 0.753 3.569 4.340 -2.539 0.000 0.290 126 Q C -1.423 174.354 176.000 -0.370 0.000 0.963 126 Q CA -1.194 54.601 55.803 -0.013 0.000 0.783 126 Q CB 1.614 30.234 28.738 -0.196 0.000 1.467 126 Q HN 0.913 nan 8.270 nan 0.000 0.402 127 A N 1.011 123.304 122.820 -0.877 0.000 2.287 127 A HA 0.509 3.306 4.320 -2.539 0.000 0.273 127 A C -0.326 176.798 177.584 -0.766 0.000 1.091 127 A CA 0.132 51.539 52.037 -1.050 0.000 0.817 127 A CB 0.196 18.601 19.000 -0.992 0.000 1.069 127 A HN 0.852 nan 8.150 nan 0.000 0.492 128 D N -0.341 119.716 120.400 -0.571 0.000 2.478 128 D HA 0.404 3.521 4.640 -2.539 0.000 0.274 128 D C 0.963 177.058 176.300 -0.340 0.000 1.234 128 D CA 0.142 53.806 54.000 -0.561 0.000 1.069 128 D CB 0.453 41.215 40.800 -0.064 0.000 1.113 128 D HN 0.434 nan 8.370 nan 0.000 0.571 129 A N -0.920 121.783 122.820 -0.195 0.000 2.172 129 A HA 0.238 3.035 4.320 -2.539 0.000 0.216 129 A C 1.811 179.372 177.584 -0.038 0.000 1.154 129 A CA 1.375 53.350 52.037 -0.104 0.000 0.701 129 A CB -0.898 18.080 19.000 -0.037 0.000 0.789 129 A HN 0.637 nan 8.150 nan 0.000 0.465 130 A N -1.736 121.067 122.820 -0.029 0.000 2.345 130 A HA 0.457 3.253 4.320 -2.539 0.000 0.225 130 A C 1.573 179.175 177.584 0.030 0.000 1.243 130 A CA 0.902 52.949 52.037 0.016 0.000 0.875 130 A CB -0.756 18.256 19.000 0.020 0.000 0.929 130 A HN 1.740 nan 8.150 nan 0.000 0.502 131 G N -0.387 108.404 108.800 -0.014 0.000 2.147 131 G HA2 -0.184 2.252 3.960 -2.539 0.000 0.244 131 G HA3 -0.184 2.252 3.960 -2.539 0.000 0.244 131 G C -0.311 174.515 174.900 -0.124 0.000 1.005 131 G CA 0.314 45.429 45.100 0.025 0.000 0.713 131 G HN 0.463 nan 8.290 nan 0.000 0.515 132 E N -0.706 119.383 120.200 -0.186 0.000 2.195 132 E HA 0.605 3.432 4.350 -2.539 0.000 0.271 132 E C -0.652 175.791 176.600 -0.262 0.000 0.923 132 E CA -0.744 55.555 56.400 -0.169 0.000 0.790 132 E CB 1.274 30.927 29.700 -0.078 0.000 1.155 132 E HN 0.287 nan 8.360 nan 0.000 0.402 133 Y N 0.443 120.632 120.300 -0.186 0.000 2.361 133 Y HA 0.114 3.100 4.550 -2.608 0.000 0.332 133 Y C 1.172 177.009 175.900 -0.106 0.000 1.101 133 Y CA -0.545 57.484 58.100 -0.118 0.000 1.137 133 Y CB 1.399 39.745 38.460 -0.190 0.000 1.207 133 Y HN 0.385 nan 8.280 nan 0.000 0.463 134 S N 1.666 117.438 115.700 0.121 0.000 2.573 134 S HA 0.122 3.069 4.470 -2.539 0.000 0.277 134 S C 0.333 174.917 174.600 -0.026 0.000 1.346 134 S CA -0.128 58.026 58.200 -0.076 0.000 1.034 134 S CB 0.048 63.137 63.200 -0.185 0.000 0.879 134 S HN 0.784 nan 8.310 nan 0.000 0.528 135 F N -1.470 118.385 119.950 -0.159 0.000 2.571 135 F HA -0.331 2.668 4.527 -2.547 0.000 0.671 135 F C 1.650 177.338 175.800 -0.187 0.000 0.488 135 F CA 1.562 59.443 58.000 -0.199 0.000 0.731 135 F CB -1.789 37.054 39.000 -0.261 0.000 1.619 135 F HN 0.471 nan 8.300 nan 0.000 0.262 136 I N 0.238 120.785 120.570 -0.039 0.000 2.118 136 I HA -0.251 2.396 4.170 -2.539 0.000 0.241 136 I C 1.086 177.114 176.117 -0.150 0.000 1.070 136 I CA 2.000 63.174 61.300 -0.210 0.000 1.327 136 I CB -1.361 36.309 38.000 -0.550 0.000 1.034 136 I HN 0.429 nan 8.210 nan 0.000 0.405 137 N N 3.022 121.650 118.700 -0.120 0.000 2.500 137 N HA 0.140 3.357 4.740 -2.539 0.000 0.236 137 N C -1.772 173.675 175.510 -0.106 0.000 1.022 137 N CA -1.260 51.733 53.050 -0.095 0.000 0.935 137 N CB 1.535 39.975 38.487 -0.079 0.000 1.147 137 N HN -0.033 nan 8.380 nan 0.000 0.512 138 P HA -0.060 nan 4.420 nan 0.000 0.237 138 P C 0.956 178.183 177.300 -0.122 0.000 1.178 138 P CA 0.812 63.842 63.100 -0.117 0.000 0.766 138 P CB 0.088 31.742 31.700 -0.077 0.000 0.876 139 T N -3.116 111.380 114.554 -0.096 0.000 3.085 139 T HA 0.072 2.899 4.350 -2.539 0.000 0.263 139 T C 0.971 175.612 174.700 -0.099 0.000 1.127 139 T CA 0.074 62.123 62.100 -0.085 0.000 1.103 139 T CB -0.606 68.227 68.868 -0.058 0.000 0.921 139 T HN -0.023 nan 8.240 nan 0.000 0.510 140 L N 1.722 122.871 121.223 -0.123 0.000 2.418 140 L HA 0.393 3.210 4.340 -2.539 0.000 0.265 140 L C -2.166 174.590 176.870 -0.191 0.000 1.143 140 L CA -2.506 52.259 54.840 -0.126 0.000 0.809 140 L CB 0.193 42.187 42.059 -0.108 0.000 1.124 140 L HN -0.030 nan 8.230 nan 0.000 0.456 141 P HA -0.016 nan 4.420 nan 0.000 0.265 141 P C -1.054 176.048 177.300 -0.330 0.000 1.193 141 P CA -0.161 62.821 63.100 -0.196 0.000 0.765 141 P CB 0.263 31.884 31.700 -0.133 0.000 0.823 142 D N 2.613 122.753 120.400 -0.434 0.000 2.533 142 D HA -0.076 3.041 4.640 -2.539 0.000 0.236 142 D C 0.440 176.495 176.300 -0.408 0.000 1.137 142 D CA 0.721 54.238 54.000 -0.805 0.000 0.867 142 D CB -0.213 40.254 40.800 -0.556 0.000 1.170 142 D HN 0.425 nan 8.370 nan 0.000 0.474 143 Y N -1.642 118.444 120.300 -0.356 0.000 4.668 143 Y HA -0.265 2.756 4.550 -2.547 0.000 0.234 143 Y C 0.603 176.473 175.900 -0.050 0.000 1.056 143 Y CA -0.168 57.939 58.100 0.011 0.000 2.025 143 Y CB -1.979 36.524 38.460 0.071 0.000 1.613 143 Y HN 0.368 nan 8.280 nan 0.000 0.653 144 L N 0.498 121.705 121.223 -0.026 0.000 2.540 144 L HA 0.178 2.995 4.340 -2.539 0.000 0.276 144 L C 0.847 177.772 176.870 0.092 0.000 1.212 144 L CA 0.618 55.418 54.840 -0.067 0.000 0.893 144 L CB -0.318 41.704 42.059 -0.061 0.000 1.138 144 L HN 0.266 nan 8.230 nan 0.000 0.491 145 F N 2.680 122.664 119.950 0.056 0.000 3.091 145 F HA -0.287 2.719 4.527 -2.534 0.000 0.288 145 F C 0.571 176.455 175.800 0.141 0.000 0.907 145 F CA 0.683 58.720 58.000 0.061 0.000 1.028 145 F CB -0.978 38.031 39.000 0.014 0.000 1.022 145 F HN 0.557 nan 8.300 nan 0.000 0.665 146 R N -0.078 120.581 120.500 0.266 0.000 2.538 146 R HA 0.751 3.568 4.340 -2.539 0.000 0.292 146 R C 0.098 176.472 176.300 0.125 0.000 1.008 146 R CA -0.370 55.899 56.100 0.281 0.000 0.896 146 R CB 2.195 32.741 30.300 0.410 0.000 1.187 146 R HN 0.169 nan 8.270 nan 0.000 0.440 147 G N 1.783 110.619 108.800 0.059 0.000 2.673 147 G HA2 0.418 2.854 3.960 -2.539 0.000 0.292 147 G HA3 0.418 2.854 3.960 -2.539 0.000 0.292 147 G C -1.531 173.318 174.900 -0.086 0.000 1.450 147 G CA -0.774 44.296 45.100 -0.050 0.000 0.837 147 G HN 0.278 nan 8.290 nan 0.000 0.505 148 K N 0.176 120.493 120.400 -0.139 0.000 2.270 148 K HA 0.702 3.499 4.320 -2.539 0.000 0.255 148 K C -0.285 176.136 176.600 -0.299 0.000 0.936 148 K CA -0.595 55.596 56.287 -0.161 0.000 0.809 148 K CB 2.324 34.757 32.500 -0.112 0.000 1.131 148 K HN 0.608 nan 8.250 nan 0.000 0.427 149 I N -1.705 118.628 120.570 -0.395 0.000 3.239 149 I HA 0.614 3.261 4.170 -2.539 0.000 0.314 149 I C -1.004 174.901 176.117 -0.354 0.000 1.126 149 I CA -1.419 59.482 61.300 -0.665 0.000 0.973 149 I CB 2.180 39.524 38.000 -1.093 0.000 1.252 149 I HN 0.373 nan 8.210 nan 0.000 0.463 150 R N 0.732 121.118 120.500 -0.189 0.000 2.686 150 R HA 0.520 3.336 4.340 -2.539 0.000 0.283 150 R C -0.799 175.602 176.300 0.168 0.000 0.978 150 R CA -0.778 55.331 56.100 0.016 0.000 0.897 150 R CB 2.374 32.731 30.300 0.096 0.000 1.192 150 R HN 0.867 nan 8.270 nan 0.000 0.457 151 T N -1.204 113.458 114.554 0.179 0.000 2.898 151 T HA 0.099 2.926 4.350 -2.539 0.000 0.301 151 T C 0.321 175.149 174.700 0.212 0.000 1.049 151 T CA -0.822 61.450 62.100 0.287 0.000 1.095 151 T CB 0.661 69.669 68.868 0.233 0.000 0.976 151 T HN 0.594 nan 8.240 nan 0.000 0.539 152 D N 0.646 121.173 120.400 0.212 0.000 2.469 152 D HA 0.153 3.270 4.640 -2.539 0.000 0.278 152 D C 1.102 177.461 176.300 0.097 0.000 1.231 152 D CA -0.716 53.368 54.000 0.140 0.000 1.075 152 D CB 0.146 41.019 40.800 0.123 0.000 1.121 152 D HN 0.651 nan 8.370 nan 0.000 0.571 153 E N -1.170 119.072 120.200 0.071 0.000 2.267 153 E HA -0.135 2.692 4.350 -2.539 0.000 0.197 153 E C 0.693 177.321 176.600 0.047 0.000 0.998 153 E CA 0.767 57.199 56.400 0.052 0.000 0.830 153 E CB -0.137 29.588 29.700 0.041 0.000 0.751 153 E HN 0.334 nan 8.360 nan 0.000 0.491 154 N N -0.460 118.271 118.700 0.052 0.000 2.270 154 N HA 0.037 3.254 4.740 -2.539 0.000 0.198 154 N C 0.758 176.297 175.510 0.047 0.000 1.117 154 N CA 0.773 53.847 53.050 0.041 0.000 0.845 154 N CB 1.342 39.848 38.487 0.031 0.000 0.980 154 N HN 0.219 nan 8.380 nan 0.000 0.486 155 G N 1.111 109.954 108.800 0.071 0.000 2.143 155 G HA2 -0.305 2.131 3.960 -2.539 0.000 0.248 155 G HA3 -0.305 2.131 3.960 -2.539 0.000 0.248 155 G C 0.126 175.103 174.900 0.128 0.000 0.991 155 G CA 0.007 45.159 45.100 0.088 0.000 0.689 155 G HN 0.328 nan 8.290 nan 0.000 0.522 156 R N -0.989 119.595 120.500 0.140 0.000 2.873 156 R HA 0.837 3.653 4.340 -2.539 0.000 0.264 156 R C -0.238 176.233 176.300 0.285 0.000 1.026 156 R CA -0.482 55.684 56.100 0.110 0.000 1.002 156 R CB 1.336 31.657 30.300 0.035 0.000 1.174 156 R HN 0.575 nan 8.270 nan 0.000 0.488 157 F N -2.612 117.474 119.950 0.227 0.000 2.713 157 F HA 0.546 3.545 4.527 -2.547 0.000 0.311 157 F C -1.302 174.688 175.800 0.317 0.000 1.141 157 F CA -0.893 57.293 58.000 0.309 0.000 0.939 157 F CB 1.772 41.037 39.000 0.442 0.000 1.325 157 F HN 0.197 nan 8.300 nan 0.000 0.453 158 T N 2.957 117.829 114.554 0.530 0.000 2.848 158 T HA 0.670 3.496 4.350 -2.539 0.000 0.285 158 T C -1.817 173.257 174.700 0.625 0.000 0.995 158 T CA -0.419 61.933 62.100 0.421 0.000 0.970 158 T CB 1.560 70.561 68.868 0.222 0.000 0.976 158 T HN 0.778 nan 8.240 nan 0.000 0.441 159 L N 3.280 124.892 121.223 0.648 0.000 2.381 159 L HA 0.660 3.477 4.340 -2.539 0.000 0.274 159 L C -0.388 176.730 176.870 0.414 0.000 0.988 159 L CA -0.700 54.484 54.840 0.573 0.000 0.824 159 L CB 1.620 44.062 42.059 0.640 0.000 1.263 159 L HN 0.573 nan 8.230 nan 0.000 0.410 160 R N 3.207 123.886 120.500 0.298 0.000 2.312 160 R HA 0.713 3.529 4.340 -2.539 0.000 0.311 160 R C -0.662 175.769 176.300 0.219 0.000 1.004 160 R CA 0.094 56.328 56.100 0.222 0.000 0.902 160 R CB 1.256 31.641 30.300 0.141 0.000 1.073 160 R HN 0.865 nan 8.270 nan 0.000 0.457 161 T N 2.806 117.504 114.554 0.241 0.000 2.612 161 T HA 0.492 3.319 4.350 -2.539 0.000 0.296 161 T C -1.266 173.597 174.700 0.272 0.000 1.148 161 T CA -0.601 61.671 62.100 0.286 0.000 1.077 161 T CB 0.754 69.805 68.868 0.305 0.000 1.591 161 T HN 0.463 nan 8.240 nan 0.000 0.479 162 I N 1.234 121.983 120.570 0.297 0.000 2.740 162 I HA 0.525 3.172 4.170 -2.539 0.000 0.303 162 I C -0.369 175.747 176.117 -0.001 0.000 1.044 162 I CA -1.112 60.284 61.300 0.160 0.000 1.064 162 I CB 2.351 40.484 38.000 0.221 0.000 1.249 162 I HN 0.368 nan 8.210 nan 0.000 0.433 163 V N 7.336 127.204 119.914 -0.076 0.000 2.485 163 V HA 0.087 2.684 4.120 -2.539 0.000 0.287 163 V C -1.867 174.052 176.094 -0.292 0.000 1.022 163 V CA -0.987 61.143 62.300 -0.284 0.000 1.067 163 V CB -0.243 31.295 31.823 -0.475 0.000 0.967 163 V HN 0.546 nan 8.190 nan 0.000 0.479 164 P HA 0.277 nan 4.420 nan 0.000 0.272 164 P C -0.372 176.823 177.300 -0.175 0.000 1.223 164 P CA -0.224 62.710 63.100 -0.277 0.000 0.784 164 P CB 0.929 32.483 31.700 -0.242 0.000 0.923 165 A N 4.198 126.953 122.820 -0.109 0.000 2.351 165 A HA 0.528 3.324 4.320 -2.539 0.000 0.257 165 A C -2.149 175.522 177.584 0.145 0.000 1.087 165 A CA -1.535 50.513 52.037 0.018 0.000 0.798 165 A CB -1.211 17.826 19.000 0.063 0.000 1.033 165 A HN 0.404 nan 8.150 nan 0.000 0.488 166 P HA 0.310 nan 4.420 nan 0.000 0.269 166 P C -1.130 176.461 177.300 0.484 0.000 1.217 166 P CA 0.655 63.953 63.100 0.331 0.000 0.783 166 P CB 0.094 32.047 31.700 0.422 0.000 0.898 167 Y N -2.801 117.736 120.300 0.395 0.000 2.562 167 Y HA 0.584 3.581 4.550 -2.589 0.000 0.345 167 Y C -0.592 175.255 175.900 -0.090 0.000 1.045 167 Y CA -1.441 56.776 58.100 0.195 0.000 1.028 167 Y CB 1.104 39.658 38.460 0.157 0.000 1.297 167 Y HN 0.231 nan 8.280 nan 0.000 0.463 168 E N 2.666 122.666 120.200 -0.333 0.000 2.197 168 E HA 0.336 3.162 4.350 -2.539 0.000 0.281 168 E C -0.557 175.952 176.600 -0.152 0.000 0.995 168 E CA -1.007 54.974 56.400 -0.698 0.000 0.808 168 E CB 1.035 30.053 29.700 -1.137 0.000 1.093 168 E HN 0.519 nan 8.360 nan 0.000 0.394 169 I N 5.356 125.859 120.570 -0.111 0.000 2.741 169 I HA 0.000 2.647 4.170 -2.539 0.000 0.288 169 I C -2.045 174.058 176.117 -0.023 0.000 1.192 169 I CA -2.126 59.188 61.300 0.024 0.000 1.426 169 I CB -0.712 37.296 38.000 0.012 0.000 1.367 169 I HN 0.235 nan 8.210 nan 0.000 0.563 170 P HA 0.098 nan 4.420 nan 0.000 0.271 170 P C 0.725 178.028 177.300 0.005 0.000 1.226 170 P CA -0.348 62.751 63.100 -0.001 0.000 0.765 170 P CB 0.621 32.334 31.700 0.022 0.000 0.835 171 K N 3.442 123.835 120.400 -0.012 0.000 2.362 171 K HA -0.150 2.647 4.320 -2.539 0.000 0.200 171 K C 0.904 177.514 176.600 0.018 0.000 1.046 171 K CA 1.236 57.527 56.287 0.008 0.000 0.952 171 K CB -0.217 32.282 32.500 -0.001 0.000 0.753 171 K HN 0.472 nan 8.250 nan 0.000 0.466 172 N N -0.552 118.153 118.700 0.009 0.000 2.571 172 N HA -0.031 3.185 4.740 -2.539 0.000 0.189 172 N C 0.314 175.824 175.510 0.001 0.000 1.154 172 N CA 0.429 53.482 53.050 0.004 0.000 0.907 172 N CB 0.339 38.825 38.487 -0.002 0.000 0.977 172 N HN 0.073 nan 8.380 nan 0.000 0.449 173 G N -0.892 107.915 108.800 0.012 0.000 2.630 173 G HA2 0.467 2.904 3.960 -2.539 0.000 0.296 173 G HA3 0.467 2.904 3.960 -2.539 0.000 0.296 173 G C -2.166 172.744 174.900 0.016 0.000 1.285 173 G CA -1.699 43.397 45.100 -0.007 0.000 0.958 173 G HN -0.150 nan 8.290 nan 0.000 0.479 174 P HA -0.042 nan 4.420 nan 0.000 0.217 174 P C 1.930 179.403 177.300 0.289 0.000 1.150 174 P CA 1.511 64.594 63.100 -0.029 0.000 0.832 174 P CB 0.203 31.549 31.700 -0.589 0.000 0.787 175 T N -1.000 113.678 114.554 0.207 0.000 2.737 175 T HA -0.078 2.749 4.350 -2.539 0.000 0.265 175 T C 2.074 176.980 174.700 0.344 0.000 1.038 175 T CA 1.788 64.141 62.100 0.422 0.000 1.144 175 T CB -1.344 67.739 68.868 0.359 0.000 0.866 175 T HN 0.166 nan 8.240 nan 0.000 0.434 176 G N 1.031 109.950 108.800 0.199 0.000 2.432 176 G HA2 -0.034 2.403 3.960 -2.539 0.000 0.219 176 G HA3 -0.034 2.403 3.960 -2.539 0.000 0.219 176 G C 1.794 176.763 174.900 0.115 0.000 1.135 176 G CA 0.901 46.075 45.100 0.124 0.000 0.767 176 G HN 0.578 nan 8.290 nan 0.000 0.550 177 A N 0.489 123.396 122.820 0.146 0.000 1.898 177 A HA 0.096 2.893 4.320 -2.539 0.000 0.216 177 A C 2.330 179.947 177.584 0.056 0.000 1.181 177 A CA 1.621 53.725 52.037 0.112 0.000 0.620 177 A CB -0.403 18.693 19.000 0.159 0.000 0.819 177 A HN 0.487 nan 8.150 nan 0.000 0.442 178 L N -0.235 121.049 121.223 0.100 0.000 2.017 178 L HA -0.103 2.714 4.340 -2.539 0.000 0.208 178 L C 2.238 179.024 176.870 -0.140 0.000 1.073 178 L CA 1.724 56.459 54.840 -0.176 0.000 0.745 178 L CB -0.541 41.352 42.059 -0.276 0.000 0.894 178 L HN 0.374 nan 8.230 nan 0.000 0.432 179 L N -0.377 120.899 121.223 0.088 0.000 2.042 179 L HA -0.220 2.596 4.340 -2.539 0.000 0.210 179 L C 2.717 179.569 176.870 -0.030 0.000 1.076 179 L CA 1.395 56.321 54.840 0.143 0.000 0.749 179 L CB -0.941 41.261 42.059 0.238 0.000 0.893 179 L HN 0.424 nan 8.230 nan 0.000 0.432 180 A N -0.189 122.617 122.820 -0.024 0.000 1.877 180 A HA -0.187 2.610 4.320 -2.539 0.000 0.216 180 A C 2.486 179.996 177.584 -0.124 0.000 1.186 180 A CA 1.802 53.810 52.037 -0.049 0.000 0.620 180 A CB -0.801 18.188 19.000 -0.018 0.000 0.822 180 A HN 0.413 nan 8.150 nan 0.000 0.443 181 A N -0.544 122.173 122.820 -0.171 0.000 2.015 181 A HA 0.272 3.069 4.320 -2.539 0.000 0.219 181 A C 2.197 179.578 177.584 -0.338 0.000 1.163 181 A CA 1.681 53.586 52.037 -0.221 0.000 0.646 181 A CB -0.656 18.207 19.000 -0.228 0.000 0.806 181 A HN 1.092 nan 8.150 nan 0.000 0.448 182 A N -1.540 120.955 122.820 -0.541 0.000 2.251 182 A HA 0.427 3.224 4.320 -2.539 0.000 0.209 182 A C 1.675 178.809 177.584 -0.749 0.000 1.187 182 A CA 1.022 52.528 52.037 -0.887 0.000 0.823 182 A CB -1.024 16.843 19.000 -1.888 0.000 0.846 182 A HN 1.814 nan 8.150 nan 0.000 0.486 183 G N -1.894 106.684 108.800 -0.370 0.000 2.198 183 G HA2 -0.243 2.194 3.960 -2.539 0.000 0.260 183 G HA3 -0.243 2.194 3.960 -2.539 0.000 0.260 183 G C -0.282 174.638 174.900 0.033 0.000 1.025 183 G CA 0.377 45.392 45.100 -0.143 0.000 0.769 183 G HN 0.400 nan 8.290 nan 0.000 0.507 184 W N 0.273 121.544 121.300 -0.049 0.000 2.469 184 W HA 0.601 3.738 4.660 -2.538 0.000 0.320 184 W C 0.844 177.344 176.519 -0.030 0.000 1.086 184 W CA -1.901 55.421 57.345 -0.038 0.000 1.211 184 W CB 0.195 29.686 29.460 0.051 0.000 1.298 184 W HN 0.243 nan 8.180 nan 0.000 0.525 185 H N 0.967 120.212 119.070 0.292 0.000 2.972 185 H HA 0.212 3.245 4.556 -2.538 0.000 0.343 185 H C 0.813 176.173 175.328 0.053 0.000 1.054 185 H CA 0.742 56.898 56.048 0.180 0.000 1.412 185 H CB 0.879 30.757 29.762 0.194 0.000 1.385 185 H HN 0.522 nan 8.280 nan 0.000 0.600 186 A N 3.863 126.688 122.820 0.007 0.000 2.507 186 A HA 0.089 2.885 4.320 -2.539 0.000 0.270 186 A C -0.731 176.608 177.584 -0.408 0.000 1.318 186 A CA -0.442 51.486 52.037 -0.182 0.000 0.924 186 A CB -0.157 18.712 19.000 -0.218 0.000 1.061 186 A HN 0.601 nan 8.150 nan 0.000 0.516 187 W N 0.579 121.600 121.300 -0.466 0.000 2.438 187 W HA 0.557 3.686 4.660 -2.551 0.000 0.324 187 W C 0.453 176.658 176.519 -0.524 0.000 1.119 187 W CA -0.538 56.370 57.345 -0.729 0.000 1.221 187 W CB 0.866 29.237 29.460 -1.816 0.000 1.253 187 W HN 0.067 nan 8.180 nan 0.000 0.555 188 R N 3.797 124.175 120.500 -0.204 0.000 2.474 188 R HA 0.384 3.201 4.340 -2.539 0.000 0.295 188 R C -2.206 174.124 176.300 0.050 0.000 0.980 188 R CA -1.754 54.258 56.100 -0.146 0.000 0.934 188 R CB 0.996 31.093 30.300 -0.339 0.000 1.101 188 R HN 0.138 nan 8.270 nan 0.000 0.469 189 P HA 0.025 nan 4.420 nan 0.000 0.272 189 P C -0.611 176.945 177.300 0.428 0.000 1.240 189 P CA -0.244 63.069 63.100 0.355 0.000 0.791 189 P CB 0.554 32.415 31.700 0.269 0.000 0.978 190 A N 2.246 125.299 122.820 0.388 0.000 2.498 190 A HA 0.356 3.153 4.320 -2.539 0.000 0.239 190 A C 0.537 178.375 177.584 0.424 0.000 1.068 190 A CA 0.308 52.544 52.037 0.332 0.000 0.766 190 A CB -0.552 18.612 19.000 0.273 0.000 1.003 190 A HN 0.875 nan 8.150 nan 0.000 0.497 191 H N -0.231 118.953 119.070 0.191 0.000 3.042 191 H HA 0.554 3.445 4.556 -2.775 0.000 0.346 191 H C -2.075 173.143 175.328 -0.185 0.000 1.294 191 H CA -1.111 54.840 56.048 -0.162 0.000 1.141 191 H CB 0.589 30.053 29.762 -0.496 0.000 1.872 191 H HN 0.494 nan 8.280 nan 0.000 0.541 192 L N 2.442 123.521 121.223 -0.240 0.000 2.322 192 L HA 0.357 3.174 4.340 -2.539 0.000 0.281 192 L C 0.024 176.582 176.870 -0.520 0.000 1.014 192 L CA -0.783 53.858 54.840 -0.333 0.000 0.815 192 L CB 1.538 43.489 42.059 -0.180 0.000 1.247 192 L HN 0.505 nan 8.230 nan 0.000 0.421 193 H N 1.634 120.254 119.070 -0.751 0.000 2.481 193 H HA 0.337 4.707 4.556 -0.310 0.000 0.339 193 H C -1.371 173.288 175.328 -1.114 0.000 1.131 193 H CA -0.081 55.337 56.048 -1.050 0.000 1.301 193 H CB 1.607 29.972 29.762 -2.328 0.000 1.476 193 H HN 0.487 nan 8.280 nan 0.000 0.529 194 W N 2.409 123.502 121.300 -0.344 0.000 3.129 194 W HA 0.462 3.598 4.660 -2.540 0.000 0.333 194 W C -0.805 175.725 176.519 0.018 0.000 1.141 194 W CA -0.429 56.845 57.345 -0.118 0.000 1.224 194 W CB 1.240 30.609 29.460 -0.152 0.000 1.393 194 W HN 0.281 nan 8.180 nan 0.000 0.499 195 I N 4.456 125.223 120.570 0.328 0.000 2.389 195 I HA 0.481 3.127 4.170 -2.539 0.000 0.288 195 I C -0.543 175.623 176.117 0.081 0.000 0.999 195 I CA -0.823 60.569 61.300 0.153 0.000 1.129 195 I CB 1.080 39.086 38.000 0.010 0.000 1.288 195 I HN 0.238 nan 8.210 nan 0.000 0.444 196 I N 5.847 126.427 120.570 0.016 0.000 2.466 196 I HA 0.759 3.406 4.170 -2.539 0.000 0.289 196 I C -0.333 175.771 176.117 -0.020 0.000 1.026 196 I CA -0.411 60.859 61.300 -0.050 0.000 1.078 196 I CB 2.018 39.910 38.000 -0.180 0.000 1.249 196 I HN 0.608 nan 8.210 nan 0.000 0.429 197 A N 5.961 128.772 122.820 -0.016 0.000 2.549 197 A HA 0.876 3.673 4.320 -2.539 0.000 0.297 197 A C -1.208 176.387 177.584 0.019 0.000 1.061 197 A CA -0.663 51.384 52.037 0.016 0.000 0.690 197 A CB 2.271 21.282 19.000 0.019 0.000 1.287 197 A HN 0.672 nan 8.150 nan 0.000 0.402 198 K N 0.806 121.247 120.400 0.069 0.000 2.561 198 K HA 0.421 3.217 4.320 -2.539 0.000 0.254 198 K C -0.793 175.931 176.600 0.206 0.000 0.942 198 K CA -0.284 56.058 56.287 0.093 0.000 0.818 198 K CB 1.918 34.418 32.500 -0.001 0.000 1.306 198 K HN 0.742 nan 8.250 nan 0.000 0.435 199 E N 1.728 122.020 120.200 0.154 0.000 2.765 199 E HA 0.112 2.939 4.350 -2.539 0.000 0.256 199 E C 0.879 177.589 176.600 0.184 0.000 0.935 199 E CA 1.926 58.407 56.400 0.136 0.000 0.954 199 E CB 0.019 29.771 29.700 0.088 0.000 0.908 199 E HN 0.944 nan 8.360 nan 0.000 0.500 200 G N 2.933 111.766 108.800 0.055 0.000 2.176 200 G HA2 -0.284 2.153 3.960 -2.539 0.000 0.253 200 G HA3 -0.284 2.153 3.960 -2.539 0.000 0.253 200 G C -0.191 174.453 174.900 -0.427 0.000 0.979 200 G CA 0.434 45.444 45.100 -0.150 0.000 0.641 200 G HN 0.646 nan 8.290 nan 0.000 0.530 201 Y N 0.344 120.655 120.300 0.018 0.000 2.536 201 Y HA 0.597 3.624 4.550 -2.538 0.000 0.347 201 Y C 0.485 176.397 175.900 0.020 0.000 1.000 201 Y CA -1.162 56.950 58.100 0.021 0.000 1.051 201 Y CB 1.167 39.642 38.460 0.026 0.000 1.259 201 Y HN 0.109 nan 8.280 nan 0.000 0.468 202 E N 0.976 121.274 120.200 0.162 0.000 2.338 202 E HA 0.238 3.065 4.350 -2.539 0.000 0.272 202 E C -0.549 176.121 176.600 0.116 0.000 1.029 202 E CA -0.240 56.224 56.400 0.105 0.000 0.872 202 E CB 0.915 30.663 29.700 0.081 0.000 1.015 202 E HN 0.504 nan 8.360 nan 0.000 0.417 203 S N 1.769 117.517 115.700 0.080 0.000 2.593 203 S HA 0.220 3.167 4.470 -2.539 0.000 0.269 203 S C -0.357 174.280 174.600 0.062 0.000 1.334 203 S CA -0.540 57.697 58.200 0.062 0.000 1.015 203 S CB 0.467 63.689 63.200 0.037 0.000 0.912 203 S HN 0.313 nan 8.310 nan 0.000 0.541 204 L N 2.392 123.647 121.223 0.054 0.000 2.381 204 L HA 0.531 3.348 4.340 -2.539 0.000 0.274 204 L C -0.550 176.365 176.870 0.075 0.000 0.988 204 L CA 0.055 54.938 54.840 0.073 0.000 0.824 204 L CB 1.617 43.729 42.059 0.088 0.000 1.263 204 L HN 0.543 nan 8.230 nan 0.000 0.410 205 T N 3.748 118.357 114.554 0.091 0.000 2.767 205 T HA 0.696 3.523 4.350 -2.539 0.000 0.284 205 T C -0.328 174.454 174.700 0.136 0.000 0.973 205 T CA -0.203 61.969 62.100 0.119 0.000 0.996 205 T CB 1.188 70.119 68.868 0.105 0.000 0.927 205 T HN 0.813 nan 8.240 nan 0.000 0.456 206 T N 2.469 117.120 114.554 0.162 0.000 2.711 206 T HA 0.516 3.343 4.350 -2.539 0.000 0.302 206 T C -1.968 172.791 174.700 0.099 0.000 1.373 206 T CA -0.629 61.554 62.100 0.137 0.000 1.000 206 T CB 1.720 70.687 68.868 0.165 0.000 1.483 206 T HN 0.560 nan 8.240 nan 0.000 0.499 207 Q N 0.818 120.603 119.800 -0.024 0.000 2.379 207 Q HA 0.657 3.473 4.340 -2.539 0.000 0.278 207 Q C -1.486 174.281 176.000 -0.388 0.000 1.068 207 Q CA -0.821 54.818 55.803 -0.273 0.000 0.816 207 Q CB 2.841 31.238 28.738 -0.568 0.000 1.387 207 Q HN 0.510 nan 8.270 nan 0.000 0.413 208 L N 1.878 122.836 121.223 -0.442 0.000 2.365 208 L HA 0.597 3.414 4.340 -2.539 0.000 0.273 208 L C -1.233 175.200 176.870 -0.729 0.000 1.000 208 L CA -0.763 53.780 54.840 -0.495 0.000 0.819 208 L CB 1.136 43.020 42.059 -0.291 0.000 1.284 208 L HN 0.604 nan 8.230 nan 0.000 0.418 209 Y N 0.904 120.997 120.300 -0.346 0.000 2.631 209 Y HA 0.567 3.666 4.550 -2.418 0.000 0.328 209 Y C -0.625 174.936 175.900 -0.565 0.000 1.118 209 Y CA -0.663 57.229 58.100 -0.347 0.000 1.206 209 Y CB 1.533 39.924 38.460 -0.114 0.000 1.337 209 Y HN 0.210 nan 8.280 nan 0.000 0.515 210 F N 0.279 120.342 119.950 0.189 0.000 2.402 210 F HA 0.308 3.314 4.527 -2.536 0.000 0.355 210 F C 1.185 177.013 175.800 0.048 0.000 1.123 210 F CA -0.734 57.315 58.000 0.080 0.000 1.021 210 F CB 1.554 40.568 39.000 0.023 0.000 1.160 210 F HN 0.624 nan 8.300 nan 0.000 0.451 211 E N 2.214 122.504 120.200 0.150 0.000 2.136 211 E HA -0.309 2.517 4.350 -2.539 0.000 0.208 211 E C 1.145 177.773 176.600 0.046 0.000 1.035 211 E CA 2.196 58.640 56.400 0.073 0.000 0.838 211 E CB -0.014 29.721 29.700 0.059 0.000 0.748 211 E HN 0.697 nan 8.360 nan 0.000 0.459 212 N N -0.171 118.561 118.700 0.054 0.000 2.398 212 N HA 0.013 3.230 4.740 -2.539 0.000 0.188 212 N C 0.626 176.115 175.510 -0.035 0.000 1.122 212 N CA 0.123 53.170 53.050 -0.005 0.000 0.866 212 N CB 0.450 38.926 38.487 -0.018 0.000 0.970 212 N HN -0.038 nan 8.380 nan 0.000 0.462 213 G N 1.421 110.230 108.800 0.015 0.000 2.476 213 G HA2 0.151 2.587 3.960 -2.539 0.000 0.269 213 G HA3 0.151 2.587 3.960 -2.539 0.000 0.269 213 G C 0.090 174.930 174.900 -0.101 0.000 1.195 213 G CA -0.531 44.566 45.100 -0.005 0.000 0.843 213 G HN 0.217 nan 8.290 nan 0.000 0.545 214 Q N -0.355 119.317 119.800 -0.213 0.000 2.394 214 Q HA 0.170 2.986 4.340 -2.539 0.000 0.248 214 Q C -0.348 175.441 176.000 -0.351 0.000 0.992 214 Q CA -0.455 55.035 55.803 -0.520 0.000 0.888 214 Q CB 0.735 28.930 28.738 -0.904 0.000 1.257 214 Q HN 0.807 nan 8.270 nan 0.000 0.462 215 W N -1.435 119.762 121.300 -0.171 0.000 1.828 215 W HA -0.288 2.845 4.660 -2.544 0.000 0.253 215 W C 1.539 177.982 176.519 -0.127 0.000 1.019 215 W CA 0.755 58.014 57.345 -0.145 0.000 0.447 215 W CB -2.261 27.136 29.460 -0.104 0.000 2.033 215 W HN 0.904 nan 8.180 nan 0.000 1.268 216 T N -2.650 111.909 114.554 0.008 0.000 2.929 216 T HA 0.031 2.857 4.350 -2.539 0.000 0.271 216 T C 1.661 176.292 174.700 -0.115 0.000 1.085 216 T CA 1.524 63.570 62.100 -0.089 0.000 1.125 216 T CB -0.527 68.286 68.868 -0.093 0.000 0.874 216 T HN 0.456 nan 8.240 nan 0.000 0.494 217 G N 0.606 109.363 108.800 -0.073 0.000 3.088 217 G HA2 0.338 2.775 3.960 -2.539 0.000 0.217 217 G HA3 0.338 2.775 3.960 -2.539 0.000 0.217 217 G C 0.614 175.498 174.900 -0.027 0.000 1.159 217 G CA 0.166 45.226 45.100 -0.067 0.000 0.760 217 G HN 0.713 nan 8.290 nan 0.000 0.550 218 S N 0.004 115.723 115.700 0.032 0.000 2.686 218 S HA 0.158 3.105 4.470 -2.539 0.000 0.223 218 S C -1.021 173.633 174.600 0.089 0.000 0.885 218 S CA -0.762 57.489 58.200 0.084 0.000 1.115 218 S CB 0.529 63.847 63.200 0.197 0.000 1.459 218 S HN 0.045 nan 8.310 nan 0.000 0.444 219 D N 1.711 122.099 120.400 -0.020 0.000 2.434 219 D HA 0.057 3.174 4.640 -2.539 0.000 0.252 219 D C 1.319 177.548 176.300 -0.119 0.000 1.185 219 D CA 0.180 54.138 54.000 -0.071 0.000 0.886 219 D CB 1.448 42.151 40.800 -0.162 0.000 1.148 219 D HN 0.105 nan 8.370 nan 0.000 0.483 220 V N 4.446 124.291 119.914 -0.116 0.000 2.439 220 V HA -0.285 2.312 4.120 -2.539 0.000 0.253 220 V C 1.829 177.753 176.094 -0.283 0.000 1.074 220 V CA 2.735 64.932 62.300 -0.172 0.000 1.076 220 V CB -0.431 31.294 31.823 -0.164 0.000 0.664 220 V HN 0.718 nan 8.190 nan 0.000 0.461 221 A N -1.121 121.549 122.820 -0.251 0.000 2.251 221 A HA 0.131 2.928 4.320 -2.539 0.000 0.209 221 A C 0.967 178.383 177.584 -0.281 0.000 1.187 221 A CA 0.648 52.534 52.037 -0.253 0.000 0.823 221 A CB -0.664 18.238 19.000 -0.162 0.000 0.846 221 A HN 0.798 nan 8.150 nan 0.000 0.486 222 N N -2.238 116.266 118.700 -0.326 0.000 2.735 222 N HA -0.220 2.996 4.740 -2.539 0.000 0.248 222 N C 0.458 175.802 175.510 -0.277 0.000 1.083 222 N CA 0.556 53.352 53.050 -0.422 0.000 0.703 222 N CB -0.878 37.083 38.487 -0.876 0.000 1.005 222 N HN 0.619 nan 8.380 nan 0.000 0.550 223 A N -0.904 121.819 122.820 -0.162 0.000 2.470 223 A HA 0.380 3.177 4.320 -2.539 0.000 0.251 223 A C 0.511 178.060 177.584 -0.059 0.000 1.245 223 A CA -0.108 51.905 52.037 -0.040 0.000 0.932 223 A CB 0.743 19.761 19.000 0.030 0.000 1.037 223 A HN 0.108 nan 8.150 nan 0.000 0.522 224 V N 1.410 121.166 119.914 -0.264 0.000 2.583 224 V HA 0.249 2.846 4.120 -2.539 0.000 0.287 224 V C 0.032 176.019 176.094 -0.179 0.000 1.051 224 V CA 0.079 62.098 62.300 -0.468 0.000 1.010 224 V CB 1.056 32.477 31.823 -0.670 0.000 0.988 224 V HN 0.446 nan 8.190 nan 0.000 0.478 225 K N 6.031 126.391 120.400 -0.068 0.000 2.375 225 K HA 0.450 3.247 4.320 -2.539 0.000 0.249 225 K C -1.984 174.618 176.600 0.003 0.000 0.942 225 K CA -1.735 54.545 56.287 -0.011 0.000 0.806 225 K CB 2.289 34.815 32.500 0.044 0.000 1.227 225 K HN 0.237 nan 8.250 nan 0.000 0.430 226 P HA -0.138 nan 4.420 nan 0.000 0.220 226 P C 0.179 177.499 177.300 0.034 0.000 1.148 226 P CA 1.311 64.411 63.100 0.001 0.000 0.803 226 P CB 0.334 32.031 31.700 -0.005 0.000 0.782 227 E N -0.302 119.930 120.200 0.053 0.000 2.409 227 E HA -0.031 2.795 4.350 -2.539 0.000 0.198 227 E C 1.563 178.245 176.600 0.137 0.000 1.024 227 E CA 0.654 57.105 56.400 0.085 0.000 0.861 227 E CB -0.701 29.053 29.700 0.089 0.000 0.788 227 E HN 0.329 nan 8.360 nan 0.000 0.521 228 L N 0.114 121.401 121.223 0.107 0.000 2.728 228 L HA 0.243 3.060 4.340 -2.539 0.000 0.238 228 L C -0.107 176.809 176.870 0.077 0.000 1.143 228 L CA -0.283 54.598 54.840 0.068 0.000 0.937 228 L CB 0.164 42.316 42.059 0.155 0.000 1.225 228 L HN 0.025 nan 8.230 nan 0.000 0.507 229 L N 1.611 122.881 121.223 0.078 0.000 2.281 229 L HA 0.334 3.151 4.340 -2.539 0.000 0.285 229 L C -0.240 176.642 176.870 0.019 0.000 1.074 229 L CA -0.106 54.765 54.840 0.051 0.000 0.817 229 L CB 1.010 43.092 42.059 0.037 0.000 1.168 229 L HN 0.066 nan 8.230 nan 0.000 0.434 230 L N 2.663 123.866 121.223 -0.033 0.000 2.343 230 L HA 0.454 3.271 4.340 -2.539 0.000 0.275 230 L C 0.440 177.347 176.870 0.061 0.000 1.056 230 L CA -0.426 54.411 54.840 -0.006 0.000 0.804 230 L CB 1.737 43.752 42.059 -0.072 0.000 1.203 230 L HN 0.653 nan 8.230 nan 0.000 0.440 231 S N 2.215 117.953 115.700 0.064 0.000 2.489 231 S HA 0.662 3.608 4.470 -2.539 0.000 0.291 231 S C -0.718 173.955 174.600 0.122 0.000 1.151 231 S CA -0.829 57.421 58.200 0.083 0.000 1.082 231 S CB 1.663 64.890 63.200 0.046 0.000 1.019 231 S HN 0.290 nan 8.310 nan 0.000 0.492 232 L N 2.746 124.062 121.223 0.156 0.000 2.307 232 L HA 0.556 3.373 4.340 -2.539 0.000 0.284 232 L C -0.618 176.381 176.870 0.214 0.000 1.023 232 L CA -0.160 54.812 54.840 0.219 0.000 0.810 232 L CB 1.419 43.601 42.059 0.205 0.000 1.231 232 L HN 0.726 nan 8.230 nan 0.000 0.423 233 D N 3.079 123.602 120.400 0.205 0.000 2.217 233 D HA 0.223 3.340 4.640 -2.539 0.000 0.243 233 D C -0.161 176.195 176.300 0.094 0.000 1.054 233 D CA -0.336 53.740 54.000 0.126 0.000 0.838 233 D CB 1.786 42.618 40.800 0.053 0.000 1.162 233 D HN 0.247 nan 8.370 nan 0.000 0.472 234 K N 2.778 123.177 120.400 -0.002 0.000 2.312 234 K HA 0.237 3.034 4.320 -2.539 0.000 0.287 234 K C -0.635 175.770 176.600 -0.325 0.000 1.062 234 K CA -0.480 55.618 56.287 -0.315 0.000 0.934 234 K CB 0.490 32.847 32.500 -0.238 0.000 1.027 234 K HN 0.290 nan 8.250 nan 0.000 0.478 235 I N 4.208 124.472 120.570 -0.511 0.000 2.330 235 I HA 0.189 2.836 4.170 -2.539 0.000 0.289 235 I C -0.326 175.501 176.117 -0.482 0.000 1.001 235 I CA -0.612 60.394 61.300 -0.490 0.000 1.193 235 I CB 1.224 38.814 38.000 -0.683 0.000 1.345 235 I HN 0.635 nan 8.210 nan 0.000 0.461 236 E N 5.124 125.157 120.200 -0.278 0.000 2.014 236 E HA 0.683 3.510 4.350 -2.539 0.000 0.275 236 E C -0.568 175.956 176.600 -0.126 0.000 0.997 236 E CA -0.243 56.042 56.400 -0.192 0.000 0.804 236 E CB 0.978 30.599 29.700 -0.133 0.000 1.090 236 E HN 0.697 nan 8.360 nan 0.000 0.401 237 A N 3.516 126.280 122.820 -0.093 0.000 2.364 237 A HA 0.521 3.318 4.320 -2.539 0.000 0.303 237 A C -0.565 177.037 177.584 0.029 0.000 1.078 237 A CA -0.059 51.962 52.037 -0.026 0.000 0.970 237 A CB -0.035 nan 19.000 nan 0.000 1.497 237 A HN 0.747 nan 8.150 nan 0.000 0.376 238 Q N -0.483 119.330 119.800 0.021 0.000 2.387 238 Q HA 0.408 3.225 4.340 -2.539 0.000 0.342 238 Q C 0.192 176.220 176.000 0.047 0.000 1.318 238 Q CA 1.846 57.668 55.803 0.031 0.000 0.909 238 Q CB -2.432 nan 28.738 nan 0.000 1.032 238 Q HN 2.815 nan 8.270 nan 0.000 0.308 239 S N 0.215 115.939 115.700 0.040 0.000 2.478 239 S HA 1.148 4.095 4.470 -2.539 0.000 0.312 239 S C 0.962 175.581 174.600 0.032 0.000 1.094 239 S CA 0.223 58.439 58.200 0.027 0.000 1.081 239 S CB 1.129 nan 63.200 nan 0.000 1.007 239 S HN 2.630 nan 8.310 nan 0.000 0.475 240 G N 2.596 111.406 108.800 0.017 0.000 2.617 240 G HA2 0.242 2.679 3.960 -2.539 0.000 0.686 240 G HA3 0.242 2.679 3.960 -2.539 0.000 0.686 240 G C -3.409 171.481 174.900 -0.016 0.000 1.214 240 G CA -0.544 44.563 45.100 0.012 0.000 0.796 240 G HN 0.707 nan 8.290 nan 0.000 0.654 241 P HA 0.425 nan 4.420 nan 0.000 0.277 241 P C -0.258 176.927 177.300 -0.192 0.000 1.240 241 P CA -0.120 62.853 63.100 -0.211 0.000 0.798 241 P CB 0.970 32.522 31.700 -0.247 0.000 0.979 242 H N -0.635 118.244 119.070 -0.318 0.000 2.931 242 H HA 0.564 3.597 4.556 -2.540 0.000 0.331 242 H C -1.510 173.490 175.328 -0.548 0.000 1.273 242 H CA -0.892 54.990 56.048 -0.277 0.000 1.171 242 H CB 0.675 30.412 29.762 -0.042 0.000 1.898 242 H HN 0.178 nan 8.280 nan 0.000 0.562 243 F N -0.013 120.088 119.950 0.252 0.000 2.522 243 F HA 0.393 3.400 4.527 -2.534 0.000 0.324 243 F C 0.269 176.233 175.800 0.273 0.000 1.077 243 F CA -0.678 57.420 58.000 0.163 0.000 0.944 243 F CB 2.418 41.480 39.000 0.102 0.000 1.175 243 F HN 0.633 nan 8.300 nan 0.000 0.468 244 E N 0.811 121.218 120.200 0.345 0.000 2.317 244 E HA 0.624 3.451 4.350 -2.539 0.000 0.270 244 E C -1.574 175.139 176.600 0.188 0.000 0.885 244 E CA -0.466 56.090 56.400 0.260 0.000 0.760 244 E CB 2.464 32.279 29.700 0.192 0.000 1.227 244 E HN 0.666 nan 8.360 nan 0.000 0.434 245 T N 1.043 115.662 114.554 0.108 0.000 2.843 245 T HA 0.553 3.380 4.350 -2.539 0.000 0.302 245 T C -1.577 172.966 174.700 -0.261 0.000 1.232 245 T CA -0.420 61.673 62.100 -0.012 0.000 1.009 245 T CB 1.724 70.649 68.868 0.094 0.000 1.254 245 T HN 0.322 nan 8.240 nan 0.000 0.504 246 S N 1.129 116.637 115.700 -0.320 0.000 2.541 246 S HA 0.773 3.719 4.470 -2.539 0.000 0.280 246 S C -2.071 172.289 174.600 -0.401 0.000 1.112 246 S CA -0.575 57.372 58.200 -0.421 0.000 0.925 246 S CB 1.596 64.649 63.200 -0.245 0.000 1.067 246 S HN 0.645 nan 8.310 nan 0.000 0.479 247 Y N 1.485 121.391 120.300 -0.656 0.000 2.513 247 Y HA 0.528 3.576 4.550 -2.502 0.000 0.340 247 Y C -1.091 174.500 175.900 -0.515 0.000 1.055 247 Y CA -0.688 57.073 58.100 -0.565 0.000 1.020 247 Y CB 1.362 39.443 38.460 -0.632 0.000 1.301 247 Y HN 0.599 nan 8.280 nan 0.000 0.453 248 K N 5.803 125.555 120.400 -1.080 0.000 2.394 248 K HA 0.487 3.284 4.320 -2.539 0.000 0.260 248 K C -1.892 174.255 176.600 -0.754 0.000 0.967 248 K CA -0.387 55.498 56.287 -0.670 0.000 0.855 248 K CB 0.596 32.831 32.500 -0.442 0.000 1.101 248 K HN 0.529 nan 8.250 nan 0.000 0.433 249 F N 1.452 121.318 119.950 -0.140 0.000 2.379 249 F HA 0.328 3.315 4.527 -2.567 0.000 0.332 249 F C 0.597 176.376 175.800 -0.035 0.000 1.096 249 F CA -0.415 57.587 58.000 0.003 0.000 1.105 249 F CB 1.991 41.037 39.000 0.077 0.000 1.189 249 F HN 0.298 nan 8.300 nan 0.000 0.515 250 T N 3.990 118.655 114.554 0.185 0.000 2.824 250 T HA 0.607 3.434 4.350 -2.539 0.000 0.282 250 T C -0.536 174.230 174.700 0.110 0.000 0.993 250 T CA -0.645 61.515 62.100 0.100 0.000 0.967 250 T CB 1.023 69.924 68.868 0.055 0.000 0.960 250 T HN 0.300 nan 8.240 nan 0.000 0.441 251 L N 1.983 123.249 121.223 0.072 0.000 2.334 251 L HA 0.802 3.619 4.340 -2.539 0.000 0.273 251 L C 0.718 177.710 176.870 0.203 0.000 1.013 251 L CA -1.025 53.878 54.840 0.105 0.000 0.816 251 L CB 1.785 43.850 42.059 0.009 0.000 1.278 251 L HN 0.746 nan 8.230 nan 0.000 0.431 252 G N 1.179 110.121 108.800 0.236 0.000 2.420 252 G HA2 0.418 2.855 3.960 -2.539 0.000 0.331 252 G HA3 0.418 2.855 3.960 -2.539 0.000 0.331 252 G C -0.793 174.236 174.900 0.216 0.000 1.168 252 G CA -0.618 44.609 45.100 0.212 0.000 0.936 252 G HN 0.438 nan 8.290 nan 0.000 0.479 253 K N 0.638 121.071 120.400 0.056 0.000 2.319 253 K HA 0.181 2.977 4.320 -2.539 0.000 0.265 253 K C 0.679 177.195 176.600 -0.140 0.000 1.000 253 K CA -0.402 55.736 56.287 -0.249 0.000 0.943 253 K CB 1.564 33.902 32.500 -0.270 0.000 0.950 253 K HN 0.193 nan 8.250 nan 0.000 0.485 254 V N 0.000 119.800 119.914 -0.190 0.000 2.409 254 V HA 0.000 2.597 4.120 -2.539 0.000 0.244 254 V CA 0.000 62.244 62.300 -0.094 0.000 1.235 254 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556