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 3gb9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE GEIPNFPRST XXXXAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE QTVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITDKVIMDYE DATA SEQUENCE SXXXXXXXXV LAAGKQAAQK LEQFVSILMA SIPLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.150 176.300 -0.250 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.174 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 E N 2.200 122.262 120.200 -0.230 0.000 2.283 2 E HA 0.492 4.828 4.350 -0.023 0.000 0.278 2 E C -0.096 176.268 176.600 -0.393 0.000 1.027 2 E CA -0.186 56.063 56.400 -0.253 0.000 0.843 2 E CB 0.407 30.014 29.700 -0.156 0.000 1.062 2 E HN 0.808 nan 8.360 nan 0.000 0.401 3 N N 0.337 118.734 118.700 -0.505 0.000 2.740 3 N HA -0.119 4.607 4.740 -0.023 0.000 0.248 3 N C 0.262 174.743 175.510 -1.716 0.000 1.062 3 N CA 1.576 54.152 53.050 -0.790 0.000 0.704 3 N CB -1.481 36.809 38.487 -0.329 0.000 0.968 3 N HN 1.552 nan 8.380 nan 0.000 0.547 4 G N -1.536 106.126 108.800 -1.896 0.000 2.323 4 G HA2 0.449 4.396 3.960 -0.023 0.000 0.291 4 G HA3 0.449 4.396 3.960 -0.023 0.000 0.291 4 G C -2.135 172.159 174.900 -1.010 0.000 1.278 4 G CA -0.908 43.266 45.100 -1.542 0.000 0.860 4 G HN 0.037 nan 8.290 nan 0.000 0.504 5 Y N 0.122 120.230 120.300 -0.320 0.000 2.499 5 Y HA 0.649 5.187 4.550 -0.020 0.000 0.347 5 Y C 1.009 176.849 175.900 -0.100 0.000 0.987 5 Y CA -0.195 57.733 58.100 -0.285 0.000 1.044 5 Y CB 2.384 40.504 38.460 -0.567 0.000 1.245 5 Y HN 0.785 nan 8.280 nan 0.000 0.461 6 T N -2.185 112.431 114.554 0.103 0.000 2.847 6 T HA 0.084 4.421 4.350 -0.023 0.000 0.279 6 T C 0.811 175.742 174.700 0.385 0.000 0.984 6 T CA -0.344 61.891 62.100 0.224 0.000 0.988 6 T CB 0.608 69.564 68.868 0.146 0.000 1.040 6 T HN 0.694 nan 8.240 nan 0.000 0.528 7 Y N 0.576 121.090 120.300 0.357 0.000 2.151 7 Y HA -0.194 4.343 4.550 -0.021 0.000 0.284 7 Y C 2.660 178.721 175.900 0.268 0.000 1.166 7 Y CA 2.412 60.743 58.100 0.385 0.000 1.163 7 Y CB -0.302 38.244 38.460 0.142 0.000 0.974 7 Y HN 0.955 nan 8.280 nan 0.000 0.511 8 E N -0.288 120.068 120.200 0.260 0.000 2.130 8 E HA -0.256 4.080 4.350 -0.023 0.000 0.196 8 E C 1.663 178.296 176.600 0.055 0.000 0.998 8 E CA 1.650 58.128 56.400 0.130 0.000 0.806 8 E CB -0.123 29.657 29.700 0.133 0.000 0.738 8 E HN 0.569 nan 8.360 nan 0.000 0.459 9 D N -0.434 119.996 120.400 0.050 0.000 2.084 9 D HA -0.168 4.458 4.640 -0.023 0.000 0.196 9 D C 1.846 178.117 176.300 -0.047 0.000 0.985 9 D CA 1.161 55.152 54.000 -0.015 0.000 0.826 9 D CB -0.565 40.215 40.800 -0.032 0.000 0.978 9 D HN 0.331 nan 8.370 nan 0.000 0.456 10 Y N 1.271 121.587 120.300 0.027 0.000 2.165 10 Y HA -0.159 4.376 4.550 -0.025 0.000 0.286 10 Y C 2.521 178.343 175.900 -0.130 0.000 1.155 10 Y CA 1.101 59.144 58.100 -0.094 0.000 1.164 10 Y CB -0.342 38.086 38.460 -0.053 0.000 0.978 10 Y HN -0.093 nan 8.280 nan 0.000 0.513 11 K N 0.262 120.633 120.400 -0.049 0.000 2.025 11 K HA -0.172 4.135 4.320 -0.023 0.000 0.207 11 K C 1.854 178.458 176.600 0.006 0.000 1.049 11 K CA 1.508 57.724 56.287 -0.120 0.000 0.933 11 K CB -0.131 32.206 32.500 -0.271 0.000 0.714 11 K HN 0.152 nan 8.250 nan 0.000 0.438 12 N N 0.149 118.868 118.700 0.032 0.000 2.132 12 N HA -0.157 4.569 4.740 -0.023 0.000 0.191 12 N C 1.604 177.191 175.510 0.128 0.000 1.015 12 N CA 1.935 55.034 53.050 0.081 0.000 0.864 12 N CB -0.607 37.919 38.487 0.065 0.000 1.006 12 N HN 0.294 nan 8.380 nan 0.000 0.430 13 T N 0.694 115.314 114.554 0.109 0.000 2.770 13 T HA 0.035 4.371 4.350 -0.023 0.000 0.263 13 T C 2.006 176.824 174.700 0.197 0.000 1.039 13 T CA 1.237 63.429 62.100 0.153 0.000 1.142 13 T CB -0.325 68.653 68.868 0.182 0.000 0.868 13 T HN 0.335 nan 8.240 nan 0.000 0.435 14 A N 1.862 124.761 122.820 0.132 0.000 1.877 14 A HA -0.120 4.186 4.320 -0.023 0.000 0.216 14 A C 2.301 179.963 177.584 0.130 0.000 1.186 14 A CA 1.284 53.397 52.037 0.126 0.000 0.620 14 A CB -0.439 18.602 19.000 0.069 0.000 0.822 14 A HN 0.278 nan 8.150 nan 0.000 0.443 15 E N -1.169 119.102 120.200 0.118 0.000 2.110 15 E HA -0.218 4.119 4.350 -0.023 0.000 0.193 15 E C 1.642 178.335 176.600 0.156 0.000 0.988 15 E CA 1.086 57.550 56.400 0.108 0.000 0.804 15 E CB -0.484 29.274 29.700 0.096 0.000 0.745 15 E HN 0.869 nan 8.360 nan 0.000 0.458 16 W N 1.264 122.584 121.300 0.033 0.000 2.378 16 W HA -0.125 4.517 4.660 -0.030 0.000 0.313 16 W C 2.083 178.621 176.519 0.031 0.000 1.197 16 W CA 1.306 58.681 57.345 0.049 0.000 1.304 16 W CB -0.424 29.017 29.460 -0.031 0.000 1.148 16 W HN -0.008 nan 8.180 nan 0.000 0.494 17 L N 0.019 121.431 121.223 0.314 0.000 2.043 17 L HA -0.285 4.041 4.340 -0.023 0.000 0.212 17 L C 2.393 179.183 176.870 -0.133 0.000 1.075 17 L CA 0.980 55.829 54.840 0.015 0.000 0.752 17 L CB -1.057 41.060 42.059 0.096 0.000 0.891 17 L HN 0.073 nan 8.230 nan 0.000 0.432 18 L N -0.429 120.773 121.223 -0.035 0.000 2.201 18 L HA -0.134 4.193 4.340 -0.023 0.000 0.212 18 L C 2.505 179.317 176.870 -0.097 0.000 1.105 18 L CA 1.863 56.669 54.840 -0.057 0.000 0.775 18 L CB -0.783 41.273 42.059 -0.005 0.000 0.913 18 L HN 0.359 nan 8.230 nan 0.000 0.440 19 S N -3.888 111.740 115.700 -0.119 0.000 2.540 19 S HA 0.057 4.513 4.470 -0.023 0.000 0.218 19 S C 1.194 175.559 174.600 -0.392 0.000 0.977 19 S CA -0.109 57.967 58.200 -0.206 0.000 0.918 19 S CB -0.313 62.774 63.200 -0.188 0.000 0.806 19 S HN 0.473 nan 8.310 nan 0.000 0.496 20 H N 0.471 119.298 119.070 -0.405 0.000 2.893 20 H HA 0.421 4.958 4.556 -0.032 0.000 0.270 20 H C 0.281 175.558 175.328 -0.085 0.000 1.095 20 H CA 0.313 56.148 56.048 -0.355 0.000 1.186 20 H CB 1.084 30.407 29.762 -0.730 0.000 1.562 20 H HN 0.365 nan 8.280 nan 0.000 0.536 21 T N -0.527 113.995 114.554 -0.053 0.000 2.907 21 T HA 0.296 4.632 4.350 -0.023 0.000 0.292 21 T C 0.818 175.456 174.700 -0.103 0.000 1.043 21 T CA -0.759 61.313 62.100 -0.046 0.000 1.003 21 T CB 1.364 70.091 68.868 -0.235 0.000 1.084 21 T HN 0.346 nan 8.240 nan 0.000 0.483 22 K N 1.544 121.868 120.400 -0.126 0.000 2.314 22 K HA 0.165 4.471 4.320 -0.023 0.000 0.198 22 K C 0.651 177.135 176.600 -0.194 0.000 1.045 22 K CA 0.663 56.837 56.287 -0.188 0.000 0.988 22 K CB -0.056 32.301 32.500 -0.239 0.000 0.783 22 K HN 0.559 nan 8.250 nan 0.000 0.484 23 H N 1.182 120.208 119.070 -0.074 0.000 2.732 23 H HA 0.207 4.731 4.556 -0.054 0.000 0.351 23 H C -0.581 174.722 175.328 -0.042 0.000 1.090 23 H CA -0.064 55.950 56.048 -0.057 0.000 1.431 23 H CB 1.075 30.813 29.762 -0.041 0.000 1.447 23 H HN -0.011 nan 8.280 nan 0.000 0.582 24 R N 3.501 124.059 120.500 0.096 0.000 2.363 24 R HA 0.243 4.569 4.340 -0.023 0.000 0.297 24 R C -2.466 173.875 176.300 0.067 0.000 1.208 24 R CA -1.545 54.601 56.100 0.077 0.000 1.121 24 R CB 0.670 30.997 30.300 0.046 0.000 1.124 24 R HN 0.485 nan 8.270 nan 0.000 0.561 25 P HA 0.075 nan 4.420 nan 0.000 0.279 25 P C -0.544 176.753 177.300 -0.004 0.000 1.239 25 P CA -0.281 62.826 63.100 0.012 0.000 0.789 25 P CB 1.675 33.374 31.700 -0.001 0.000 0.933 26 Q N 1.257 121.043 119.800 -0.023 0.000 2.324 26 Q HA 0.117 4.444 4.340 -0.023 0.000 0.207 26 Q C -0.242 175.745 176.000 -0.021 0.000 0.928 26 Q CA 0.769 56.571 55.803 -0.002 0.000 0.890 26 Q CB 0.592 29.342 28.738 0.019 0.000 1.001 26 Q HN 0.300 nan 8.270 nan 0.000 0.517 27 V N 1.238 121.116 119.914 -0.061 0.000 2.540 27 V HA 0.657 4.763 4.120 -0.023 0.000 0.302 27 V C -0.646 175.332 176.094 -0.193 0.000 1.035 27 V CA -0.701 61.554 62.300 -0.076 0.000 0.873 27 V CB 1.441 33.244 31.823 -0.034 0.000 0.992 27 V HN 0.253 nan 8.190 nan 0.000 0.428 28 A N 5.457 128.134 122.820 -0.238 0.000 2.337 28 A HA 0.946 5.252 4.320 -0.023 0.000 0.329 28 A C -0.882 176.541 177.584 -0.268 0.000 1.146 28 A CA -0.533 51.245 52.037 -0.430 0.000 0.800 28 A CB 0.858 19.417 19.000 -0.735 0.000 1.220 28 A HN 0.765 nan 8.150 nan 0.000 0.472 29 I N 2.388 122.797 120.570 -0.268 0.000 2.447 29 I HA 0.343 4.499 4.170 -0.023 0.000 0.287 29 I C -0.820 175.229 176.117 -0.113 0.000 1.023 29 I CA -0.060 61.140 61.300 -0.167 0.000 1.083 29 I CB 1.824 39.737 38.000 -0.144 0.000 1.245 29 I HN 0.494 nan 8.210 nan 0.000 0.434 30 I N 5.575 126.108 120.570 -0.061 0.000 2.312 30 I HA 0.292 4.448 4.170 -0.023 0.000 0.290 30 I C -0.453 175.642 176.117 -0.037 0.000 1.008 30 I CA -0.391 60.895 61.300 -0.023 0.000 1.226 30 I CB 0.946 38.946 38.000 0.000 0.000 1.371 30 I HN 0.550 nan 8.210 nan 0.000 0.468 31 C N 5.469 124.752 119.300 -0.029 0.000 2.369 31 C HA 0.547 4.993 4.460 -0.023 0.000 0.358 31 C C 1.250 176.244 174.990 0.007 0.000 1.274 31 C CA -0.679 58.331 59.018 -0.014 0.000 1.935 31 C CB 0.015 27.747 27.740 -0.014 0.000 2.431 31 C HN 0.917 nan 8.230 nan 0.000 0.545 32 G N 1.646 110.463 108.800 0.028 0.000 2.651 32 G HA2 0.357 4.303 3.960 -0.023 0.000 0.260 32 G HA3 0.357 4.303 3.960 -0.023 0.000 0.260 32 G C 0.112 175.060 174.900 0.080 0.000 1.216 32 G CA -0.210 44.931 45.100 0.068 0.000 0.913 32 G HN 0.842 nan 8.290 nan 0.000 0.535 33 S N -0.674 115.097 115.700 0.119 0.000 2.629 33 S HA 0.367 4.824 4.470 -0.023 0.000 0.302 33 S C 1.570 176.217 174.600 0.080 0.000 1.244 33 S CA 1.132 59.398 58.200 0.111 0.000 1.098 33 S CB -0.550 62.731 63.200 0.135 0.000 0.858 33 S HN 2.238 nan 8.310 nan 0.000 0.502 34 G N 3.764 112.600 108.800 0.061 0.000 2.159 34 G HA2 -0.201 3.745 3.960 -0.023 0.000 0.256 34 G HA3 -0.201 3.745 3.960 -0.023 0.000 0.256 34 G C 0.317 175.239 174.900 0.037 0.000 0.977 34 G CA 0.436 45.564 45.100 0.046 0.000 0.652 34 G HN 0.789 nan 8.290 nan 0.000 0.531 35 L N 0.081 121.325 121.223 0.035 0.000 3.122 35 L HA 0.416 4.742 4.340 -0.023 0.000 0.274 35 L C 2.134 179.011 176.870 0.011 0.000 1.222 35 L CA 0.462 55.317 54.840 0.024 0.000 1.028 35 L CB 0.652 42.728 42.059 0.030 0.000 1.386 35 L HN 0.183 nan 8.230 nan 0.000 0.578 36 G N -0.281 108.525 108.800 0.009 0.000 2.920 36 G HA2 -0.012 3.934 3.960 -0.023 0.000 0.208 36 G HA3 -0.012 3.934 3.960 -0.023 0.000 0.208 36 G C 1.417 176.312 174.900 -0.008 0.000 1.159 36 G CA 0.566 45.664 45.100 -0.003 0.000 0.784 36 G HN 0.415 nan 8.290 nan 0.000 0.535 37 G N 0.851 109.650 108.800 -0.002 0.000 2.498 37 G HA2 -0.138 3.809 3.960 -0.023 0.000 0.219 37 G HA3 -0.138 3.809 3.960 -0.023 0.000 0.219 37 G C 1.601 176.498 174.900 -0.006 0.000 1.119 37 G CA 0.198 45.296 45.100 -0.003 0.000 0.766 37 G HN 0.446 nan 8.290 nan 0.000 0.552 38 L N 1.199 122.416 121.223 -0.011 0.000 2.127 38 L HA -0.129 4.197 4.340 -0.023 0.000 0.211 38 L C 3.353 180.210 176.870 -0.021 0.000 1.089 38 L CA 1.727 56.558 54.840 -0.015 0.000 0.757 38 L CB -0.686 41.358 42.059 -0.024 0.000 0.899 38 L HN 0.458 nan 8.230 nan 0.000 0.434 39 T N -4.152 110.385 114.554 -0.028 0.000 2.897 39 T HA -0.192 4.144 4.350 -0.023 0.000 0.271 39 T C 1.224 175.911 174.700 -0.022 0.000 1.084 39 T CA 1.375 63.453 62.100 -0.036 0.000 1.123 39 T CB -0.335 68.508 68.868 -0.042 0.000 0.865 39 T HN 0.268 nan 8.240 nan 0.000 0.496 40 D N 1.084 121.476 120.400 -0.013 0.000 2.349 40 D HA 0.111 4.737 4.640 -0.023 0.000 0.224 40 D C 1.552 177.854 176.300 0.004 0.000 1.029 40 D CA 0.436 54.434 54.000 -0.005 0.000 0.879 40 D CB 0.046 40.844 40.800 -0.004 0.000 0.906 40 D HN 0.525 nan 8.370 nan 0.000 0.528 41 K N 0.022 120.425 120.400 0.005 0.000 2.358 41 K HA 0.206 4.512 4.320 -0.023 0.000 0.197 41 K C 0.463 177.080 176.600 0.028 0.000 1.025 41 K CA -0.100 56.197 56.287 0.015 0.000 1.104 41 K CB 0.905 33.413 32.500 0.014 0.000 0.855 41 K HN 0.029 nan 8.250 nan 0.000 0.531 42 L N 2.448 123.684 121.223 0.022 0.000 2.331 42 L HA 0.108 4.434 4.340 -0.023 0.000 0.278 42 L C 0.707 177.621 176.870 0.075 0.000 1.106 42 L CA -0.329 54.535 54.840 0.039 0.000 0.824 42 L CB 0.759 42.814 42.059 -0.007 0.000 1.142 42 L HN 0.136 nan 8.230 nan 0.000 0.443 43 T N -0.523 114.116 114.554 0.141 0.000 2.934 43 T HA 0.286 4.622 4.350 -0.023 0.000 0.283 43 T C 0.259 175.115 174.700 0.261 0.000 1.005 43 T CA -0.668 61.529 62.100 0.161 0.000 1.041 43 T CB 1.488 70.438 68.868 0.136 0.000 1.042 43 T HN 0.634 nan 8.240 nan 0.000 0.505 44 Q N -0.604 119.331 119.800 0.224 0.000 2.461 44 Q HA -0.187 4.139 4.340 -0.023 0.000 0.273 44 Q C 0.443 176.620 176.000 0.295 0.000 1.163 44 Q CA 0.436 56.418 55.803 0.298 0.000 0.929 44 Q CB -2.055 26.957 28.738 0.457 0.000 1.334 44 Q HN 1.089 nan 8.270 nan 0.000 0.499 45 A N 0.598 123.503 122.820 0.141 0.000 2.507 45 A HA 0.263 4.569 4.320 -0.023 0.000 0.235 45 A C 0.272 177.898 177.584 0.070 0.000 1.070 45 A CA 0.648 52.713 52.037 0.046 0.000 0.768 45 A CB 0.515 19.528 19.000 0.021 0.000 1.011 45 A HN 0.377 nan 8.150 nan 0.000 0.502 46 Q N 0.489 120.304 119.800 0.025 0.000 2.268 46 Q HA 0.601 4.927 4.340 -0.023 0.000 0.266 46 Q C -1.823 174.171 176.000 -0.011 0.000 1.006 46 Q CA -0.358 55.452 55.803 0.013 0.000 0.824 46 Q CB 1.483 30.288 28.738 0.111 0.000 1.306 46 Q HN 0.724 nan 8.270 nan 0.000 0.424 47 I N 3.600 124.055 120.570 -0.190 0.000 2.433 47 I HA 0.463 4.619 4.170 -0.023 0.000 0.292 47 I C -1.111 174.786 176.117 -0.368 0.000 1.001 47 I CA -0.652 60.564 61.300 -0.140 0.000 1.119 47 I CB 1.191 39.131 38.000 -0.100 0.000 1.289 47 I HN 0.497 nan 8.210 nan 0.000 0.438 48 F N 3.471 123.492 119.950 0.117 0.000 2.493 48 F HA 0.362 4.929 4.527 0.068 0.000 0.329 48 F C 0.303 176.092 175.800 -0.018 0.000 1.126 48 F CA -0.834 57.226 58.000 0.100 0.000 0.937 48 F CB 1.342 40.459 39.000 0.195 0.000 1.146 48 F HN 0.366 nan 8.300 nan 0.000 0.442 49 D N 2.059 122.525 120.400 0.110 0.000 2.341 49 D HA 0.005 4.632 4.640 -0.023 0.000 0.245 49 D C 0.672 176.991 176.300 0.033 0.000 1.106 49 D CA 0.049 54.026 54.000 -0.037 0.000 0.905 49 D CB 1.096 41.880 40.800 -0.026 0.000 1.202 49 D HN 0.478 nan 8.370 nan 0.000 0.426 50 Y N 1.121 121.400 120.300 -0.036 0.000 2.207 50 Y HA -0.103 4.436 4.550 -0.019 0.000 0.287 50 Y C 2.531 178.428 175.900 -0.006 0.000 1.156 50 Y CA 0.869 58.908 58.100 -0.102 0.000 1.182 50 Y CB -0.959 37.597 38.460 0.160 0.000 0.979 50 Y HN 0.543 nan 8.280 nan 0.000 0.521 51 G N -0.692 108.217 108.800 0.181 0.000 2.498 51 G HA2 -0.242 3.705 3.960 -0.023 0.000 0.219 51 G HA3 -0.242 3.705 3.960 -0.023 0.000 0.219 51 G C 1.598 176.517 174.900 0.031 0.000 1.119 51 G CA 0.774 45.937 45.100 0.105 0.000 0.766 51 G HN 0.456 nan 8.290 nan 0.000 0.552 52 E N -0.612 119.605 120.200 0.029 0.000 2.216 52 E HA 0.076 4.413 4.350 -0.023 0.000 0.192 52 E C 0.441 176.865 176.600 -0.295 0.000 0.988 52 E CA -0.067 56.330 56.400 -0.005 0.000 0.834 52 E CB 0.003 29.814 29.700 0.184 0.000 0.772 52 E HN 0.389 nan 8.360 nan 0.000 0.479 53 I N 2.544 122.928 120.570 -0.310 0.000 2.315 53 I HA 0.210 4.366 4.170 -0.023 0.000 0.291 53 I C -2.249 173.628 176.117 -0.400 0.000 1.006 53 I CA -2.536 58.414 61.300 -0.583 0.000 1.265 53 I CB 1.174 38.990 38.000 -0.306 0.000 1.387 53 I HN -0.176 nan 8.210 nan 0.000 0.475 54 P HA 0.009 nan 4.420 nan 0.000 0.264 54 P C -0.048 177.177 177.300 -0.125 0.000 1.183 54 P CA 0.594 63.491 63.100 -0.339 0.000 0.763 54 P CB 0.192 31.661 31.700 -0.385 0.000 0.807 55 N N -1.190 117.437 118.700 -0.122 0.000 2.946 55 N HA -0.265 4.461 4.740 -0.023 0.000 0.228 55 N C -0.102 175.146 175.510 -0.437 0.000 0.873 55 N CA 0.252 53.179 53.050 -0.205 0.000 1.029 55 N CB -1.756 36.589 38.487 -0.236 0.000 1.047 55 N HN 0.331 nan 8.380 nan 0.000 0.612 56 F N 2.663 122.410 119.950 -0.338 0.000 2.529 56 F HA 0.184 4.706 4.527 -0.009 0.000 0.365 56 F C -1.641 173.971 175.800 -0.312 0.000 1.102 56 F CA -1.428 56.377 58.000 -0.326 0.000 1.271 56 F CB 0.528 39.502 39.000 -0.044 0.000 1.120 56 F HN -0.122 nan 8.300 nan 0.000 0.579 57 P HA 0.133 nan 4.420 nan 0.000 0.271 57 P C -1.120 176.213 177.300 0.055 0.000 1.216 57 P CA -0.127 62.790 63.100 -0.306 0.000 0.776 57 P CB 0.493 31.727 31.700 -0.776 0.000 0.881 58 R N 1.275 121.853 120.500 0.130 0.000 2.265 58 R HA 0.331 4.657 4.340 -0.023 0.000 0.314 58 R C 0.580 177.113 176.300 0.388 0.000 1.053 58 R CA -0.424 55.849 56.100 0.287 0.000 0.931 58 R CB 0.606 31.012 30.300 0.176 0.000 1.024 58 R HN 0.431 nan 8.270 nan 0.000 0.457 59 S N 1.793 117.833 115.700 0.567 0.000 2.549 59 S HA 0.127 4.584 4.470 -0.023 0.000 0.286 59 S C 0.109 174.927 174.600 0.364 0.000 1.314 59 S CA -0.082 58.468 58.200 0.583 0.000 1.062 59 S CB 0.364 63.867 63.200 0.505 0.000 0.865 59 S HN 0.683 nan 8.310 nan 0.000 0.498 66 G N 0.170 108.864 108.800 -0.178 0.000 3.435 66 G HA2 0.553 4.499 3.960 -0.023 0.000 0.683 66 G HA3 0.553 4.499 3.960 -0.023 0.000 0.683 66 G C -0.810 173.424 174.900 -1.109 0.000 1.189 66 G CA 0.069 44.888 45.100 -0.469 0.000 1.069 66 G HN 2.067 nan 8.290 nan 0.000 0.508 67 R N 0.861 120.810 120.500 -0.918 0.000 2.781 67 R HA 0.873 5.199 4.340 -0.023 0.000 0.269 67 R C -1.912 174.268 176.300 -0.201 0.000 1.025 67 R CA -1.200 54.512 56.100 -0.647 0.000 0.914 67 R CB 1.614 31.749 30.300 -0.275 0.000 1.236 67 R HN 0.678 nan 8.270 nan 0.000 0.465 68 L N 1.260 122.489 121.223 0.010 0.000 2.333 68 L HA 0.539 4.865 4.340 -0.023 0.000 0.280 68 L C -1.281 175.651 176.870 0.103 0.000 1.004 68 L CA -0.705 54.203 54.840 0.113 0.000 0.820 68 L CB 2.234 44.419 42.059 0.210 0.000 1.247 68 L HN 0.549 nan 8.230 nan 0.000 0.416 69 V N 4.969 124.849 119.914 -0.057 0.000 2.483 69 V HA 0.475 4.582 4.120 -0.023 0.000 0.297 69 V C -0.676 175.305 176.094 -0.188 0.000 1.027 69 V CA -0.608 61.673 62.300 -0.032 0.000 0.855 69 V CB 1.421 33.209 31.823 -0.060 0.000 0.995 69 V HN 0.423 nan 8.190 nan 0.000 0.424 70 F N 2.716 122.589 119.950 -0.128 0.000 2.421 70 F HA 0.924 5.425 4.527 -0.044 0.000 0.337 70 F C 0.893 176.348 175.800 -0.576 0.000 1.105 70 F CA 0.081 57.885 58.000 -0.328 0.000 1.049 70 F CB 2.064 40.871 39.000 -0.321 0.000 1.139 70 F HN 0.743 nan 8.300 nan 0.000 0.479 71 G N 1.403 109.948 108.800 -0.425 0.000 2.325 71 G HA2 0.405 4.351 3.960 -0.023 0.000 0.295 71 G HA3 0.405 4.351 3.960 -0.023 0.000 0.295 71 G C -2.154 172.534 174.900 -0.353 0.000 1.274 71 G CA -0.949 43.920 45.100 -0.385 0.000 0.857 71 G HN 0.248 nan 8.290 nan 0.000 0.499 72 F N -0.229 119.737 119.950 0.025 0.000 2.421 72 F HA 0.756 5.261 4.527 -0.037 0.000 0.337 72 F C 0.054 175.861 175.800 0.011 0.000 1.105 72 F CA -0.713 57.309 58.000 0.037 0.000 1.049 72 F CB 2.070 41.108 39.000 0.063 0.000 1.139 72 F HN 0.326 nan 8.300 nan 0.000 0.479 73 L N 4.145 125.467 121.223 0.165 0.000 2.404 73 L HA 0.430 4.756 4.340 -0.023 0.000 0.272 73 L C -0.006 176.925 176.870 0.102 0.000 0.980 73 L CA -0.553 54.345 54.840 0.096 0.000 0.836 73 L CB 1.047 43.124 42.059 0.030 0.000 1.238 73 L HN 0.649 nan 8.230 nan 0.000 0.408 74 N N 4.213 122.965 118.700 0.087 0.000 2.707 74 N HA -0.206 4.521 4.740 -0.023 0.000 0.253 74 N C 0.929 176.490 175.510 0.086 0.000 0.998 74 N CA 1.695 54.788 53.050 0.070 0.000 0.751 74 N CB -0.849 37.670 38.487 0.054 0.000 0.920 74 N HN 1.305 nan 8.380 nan 0.000 0.539 75 G N -1.403 107.468 108.800 0.119 0.000 2.176 75 G HA2 -0.301 3.645 3.960 -0.023 0.000 0.253 75 G HA3 -0.301 3.645 3.960 -0.023 0.000 0.253 75 G C -0.119 174.903 174.900 0.203 0.000 0.979 75 G CA 0.490 45.665 45.100 0.125 0.000 0.641 75 G HN 0.534 nan 8.290 nan 0.000 0.530 76 R N 0.212 120.842 120.500 0.216 0.000 2.562 76 R HA 0.750 5.077 4.340 -0.023 0.000 0.298 76 R C 0.264 176.648 176.300 0.140 0.000 0.961 76 R CA -0.172 56.035 56.100 0.179 0.000 0.881 76 R CB 1.444 31.799 30.300 0.091 0.000 1.159 76 R HN 0.690 nan 8.270 nan 0.000 0.450 77 A N 2.324 125.165 122.820 0.035 0.000 2.396 77 A HA 0.382 4.688 4.320 -0.023 0.000 0.279 77 A C -0.123 177.344 177.584 -0.194 0.000 1.165 77 A CA -0.174 51.688 52.037 -0.291 0.000 0.824 77 A CB -0.094 18.769 19.000 -0.228 0.000 1.100 77 A HN 0.706 nan 8.150 nan 0.000 0.516 78 C N 1.319 120.467 119.300 -0.253 0.000 2.667 78 C HA 0.773 5.220 4.460 -0.023 0.000 0.323 78 C C 0.123 174.920 174.990 -0.322 0.000 1.214 78 C CA -0.580 58.298 59.018 -0.234 0.000 1.721 78 C CB 1.607 29.230 27.740 -0.196 0.000 2.275 78 C HN 0.797 nan 8.230 nan 0.000 0.491 79 V N 3.067 122.705 119.914 -0.459 0.000 2.656 79 V HA 0.739 4.846 4.120 -0.023 0.000 0.307 79 V C -0.901 174.838 176.094 -0.591 0.000 1.051 79 V CA -0.325 61.522 62.300 -0.754 0.000 0.893 79 V CB 1.652 32.807 31.823 -1.113 0.000 0.999 79 V HN 0.951 nan 8.190 nan 0.000 0.426 80 M N 6.938 126.264 119.600 -0.457 0.000 2.395 80 M HA 0.598 5.064 4.480 -0.023 0.000 0.307 80 M C -1.054 175.154 176.300 -0.154 0.000 1.091 80 M CA -0.493 54.648 55.300 -0.264 0.000 0.919 80 M CB 1.931 34.421 32.600 -0.183 0.000 1.662 80 M HN 0.782 nan 8.290 nan 0.000 0.440 81 M N 4.138 123.704 119.600 -0.057 0.000 2.114 81 M HA 0.383 4.850 4.480 -0.023 0.000 0.332 81 M C -1.450 174.862 176.300 0.020 0.000 1.014 81 M CA -0.284 55.056 55.300 0.067 0.000 0.956 81 M CB 1.305 34.010 32.600 0.174 0.000 1.551 81 M HN 0.704 nan 8.290 nan 0.000 0.427 82 Q N 3.334 123.143 119.800 0.014 0.000 2.333 82 Q HA 0.555 4.881 4.340 -0.023 0.000 0.265 82 Q C -0.198 175.788 176.000 -0.025 0.000 0.989 82 Q CA 0.065 55.855 55.803 -0.021 0.000 0.842 82 Q CB 1.732 30.441 28.738 -0.047 0.000 1.262 82 Q HN 1.055 nan 8.270 nan 0.000 0.451 83 G N 3.440 112.225 108.800 -0.024 0.000 2.756 83 G HA2 -0.239 3.708 3.960 -0.023 0.000 0.272 83 G HA3 -0.239 3.708 3.960 -0.023 0.000 0.272 83 G C -0.336 174.469 174.900 -0.160 0.000 1.128 83 G CA 0.113 45.193 45.100 -0.033 0.000 1.145 83 G HN 0.729 nan 8.290 nan 0.000 0.545 84 R N -0.675 119.682 120.500 -0.238 0.000 2.801 84 R HA 0.682 5.008 4.340 -0.023 0.000 0.273 84 R C -0.111 175.763 176.300 -0.711 0.000 1.080 84 R CA -0.272 55.518 56.100 -0.516 0.000 1.197 84 R CB 0.365 30.437 30.300 -0.380 0.000 1.109 84 R HN 0.158 nan 8.270 nan 0.000 0.535 85 F N -0.696 118.952 119.950 -0.503 0.000 2.397 85 F HA 0.368 4.882 4.527 -0.022 0.000 0.331 85 F C 0.167 175.528 175.800 -0.732 0.000 1.090 85 F CA -0.636 56.943 58.000 -0.703 0.000 1.065 85 F CB 1.176 39.540 39.000 -1.061 0.000 1.184 85 F HN 0.468 nan 8.300 nan 0.000 0.499 86 H N 1.331 120.299 119.070 -0.170 0.000 2.637 86 H HA 0.309 4.852 4.556 -0.023 0.000 0.363 86 H C 0.778 175.995 175.328 -0.185 0.000 1.131 86 H CA -0.814 55.044 56.048 -0.316 0.000 1.183 86 H CB 2.068 31.262 29.762 -0.947 0.000 1.637 86 H HN 0.741 nan 8.280 nan 0.000 0.531 87 M N 1.800 121.394 119.600 -0.011 0.000 2.149 87 M HA -0.180 4.287 4.480 -0.023 0.000 0.261 87 M C 1.365 177.711 176.300 0.076 0.000 1.064 87 M CA 1.787 57.112 55.300 0.042 0.000 1.102 87 M CB -0.079 32.555 32.600 0.057 0.000 1.369 87 M HN 0.883 nan 8.290 nan 0.000 0.408 88 Y N -0.928 119.471 120.300 0.164 0.000 2.483 88 Y HA -0.067 4.469 4.550 -0.023 0.000 0.291 88 Y C 1.408 177.366 175.900 0.097 0.000 1.143 88 Y CA 0.917 59.080 58.100 0.104 0.000 1.289 88 Y CB -1.005 37.501 38.460 0.076 0.000 0.983 88 Y HN 0.305 nan 8.280 nan 0.000 0.556 89 E N 0.561 120.820 120.200 0.098 0.000 2.482 89 E HA 0.135 4.471 4.350 -0.023 0.000 0.196 89 E C 1.546 178.118 176.600 -0.046 0.000 1.047 89 E CA 0.505 56.985 56.400 0.133 0.000 0.869 89 E CB -0.005 29.838 29.700 0.238 0.000 0.836 89 E HN 0.772 nan 8.360 nan 0.000 0.520 90 G N 0.551 109.326 108.800 -0.042 0.000 2.179 90 G HA2 -0.253 3.694 3.960 -0.023 0.000 0.220 90 G HA3 -0.253 3.694 3.960 -0.023 0.000 0.220 90 G C -0.257 174.502 174.900 -0.234 0.000 0.990 90 G CA -0.479 44.538 45.100 -0.139 0.000 0.646 90 G HN 0.197 nan 8.290 nan 0.000 0.517 91 Y N 2.030 122.234 120.300 -0.161 0.000 2.442 91 Y HA 0.432 4.969 4.550 -0.022 0.000 0.330 91 Y C -1.381 174.319 175.900 -0.333 0.000 1.129 91 Y CA -1.516 56.411 58.100 -0.288 0.000 1.365 91 Y CB 0.515 38.793 38.460 -0.303 0.000 1.233 91 Y HN 0.035 nan 8.280 nan 0.000 0.529 92 P HA 0.056 nan 4.420 nan 0.000 0.272 92 P C 0.492 177.501 177.300 -0.486 0.000 1.223 92 P CA -0.133 62.675 63.100 -0.486 0.000 0.784 92 P CB 0.917 32.075 31.700 -0.903 0.000 0.923 93 L N 0.838 121.908 121.223 -0.255 0.000 2.191 93 L HA -0.103 4.223 4.340 -0.023 0.000 0.212 93 L C 2.231 179.057 176.870 -0.074 0.000 1.103 93 L CA 1.103 55.867 54.840 -0.126 0.000 0.769 93 L CB -0.751 41.294 42.059 -0.023 0.000 0.908 93 L HN 0.600 nan 8.230 nan 0.000 0.438 94 W N 0.046 121.340 121.300 -0.010 0.000 2.595 94 W HA -0.045 4.601 4.660 -0.024 0.000 0.257 94 W C 1.604 178.177 176.519 0.091 0.000 1.267 94 W CA 0.184 57.553 57.345 0.039 0.000 1.300 94 W CB -0.654 28.826 29.460 0.034 0.000 1.120 94 W HN 0.134 nan 8.180 nan 0.000 0.618 95 K N 0.933 121.096 120.400 -0.394 0.000 2.128 95 K HA -0.022 4.284 4.320 -0.023 0.000 0.202 95 K C 2.193 178.573 176.600 -0.366 0.000 1.050 95 K CA 0.924 56.976 56.287 -0.391 0.000 0.966 95 K CB -0.290 31.805 32.500 -0.676 0.000 0.759 95 K HN -0.078 nan 8.250 nan 0.000 0.454 96 V N 1.915 121.646 119.914 -0.305 0.000 2.332 96 V HA -0.244 3.862 4.120 -0.023 0.000 0.248 96 V C 2.306 178.356 176.094 -0.074 0.000 1.055 96 V CA 2.464 64.659 62.300 -0.174 0.000 1.038 96 V CB -0.757 30.980 31.823 -0.142 0.000 0.651 96 V HN 0.546 nan 8.190 nan 0.000 0.450 97 T N -3.363 111.152 114.554 -0.065 0.000 3.086 97 T HA 0.027 4.364 4.350 -0.023 0.000 0.250 97 T C 1.521 176.159 174.700 -0.104 0.000 1.074 97 T CA 0.178 62.228 62.100 -0.084 0.000 0.988 97 T CB -0.387 68.437 68.868 -0.073 0.000 0.988 97 T HN 0.352 nan 8.240 nan 0.000 0.530 98 F N 3.813 123.644 119.950 -0.197 0.000 2.120 98 F HA 0.049 4.560 4.527 -0.026 0.000 0.300 98 F C -1.170 174.388 175.800 -0.405 0.000 1.095 98 F CA 0.769 58.633 58.000 -0.227 0.000 1.249 98 F CB -1.031 37.724 39.000 -0.408 0.000 0.995 98 F HN 0.178 nan 8.300 nan 0.000 0.480 99 P HA -0.128 nan 4.420 nan 0.000 0.218 99 P C 2.037 178.577 177.300 -1.266 0.000 1.149 99 P CA 1.493 64.030 63.100 -0.938 0.000 0.817 99 P CB -0.043 31.274 31.700 -0.639 0.000 0.785 100 V N 0.028 119.477 119.914 -0.776 0.000 2.343 100 V HA -0.229 3.877 4.120 -0.023 0.000 0.247 100 V C 2.497 178.373 176.094 -0.364 0.000 1.051 100 V CA 1.710 63.727 62.300 -0.471 0.000 1.036 100 V CB -0.899 30.787 31.823 -0.228 0.000 0.654 100 V HN 0.099 nan 8.190 nan 0.000 0.451 101 R N -0.323 119.868 120.500 -0.515 0.000 2.073 101 R HA -0.114 4.212 4.340 -0.023 0.000 0.234 101 R C 2.296 178.412 176.300 -0.307 0.000 1.134 101 R CA 1.458 57.221 56.100 -0.561 0.000 0.952 101 R CB -0.674 28.886 30.300 -1.234 0.000 0.850 101 R HN 0.419 nan 8.270 nan 0.000 0.433 102 V N 1.147 120.784 119.914 -0.462 0.000 2.287 102 V HA -0.272 3.834 4.120 -0.023 0.000 0.248 102 V C 2.204 178.319 176.094 0.033 0.000 1.053 102 V CA 1.837 63.989 62.300 -0.246 0.000 1.027 102 V CB -0.634 30.961 31.823 -0.380 0.000 0.646 102 V HN 0.110 nan 8.190 nan 0.000 0.447 103 F N 0.551 120.482 119.950 -0.032 0.000 2.091 103 F HA -0.226 4.287 4.527 -0.024 0.000 0.299 103 F C 2.463 178.291 175.800 0.046 0.000 1.103 103 F CA 1.920 59.928 58.000 0.014 0.000 1.228 103 F CB -1.608 37.386 39.000 -0.011 0.000 0.984 103 F HN 0.353 nan 8.300 nan 0.000 0.477 104 H N 0.182 119.349 119.070 0.161 0.000 2.319 104 H HA -0.127 4.415 4.556 -0.023 0.000 0.299 104 H C 1.968 177.360 175.328 0.107 0.000 1.092 104 H CA 1.914 58.030 56.048 0.114 0.000 1.302 104 H CB -0.525 29.295 29.762 0.098 0.000 1.373 104 H HN 0.247 nan 8.280 nan 0.000 0.497 105 L N -0.177 121.033 121.223 -0.021 0.000 2.551 105 L HA -0.081 4.246 4.340 -0.023 0.000 0.228 105 L C 1.523 178.377 176.870 -0.028 0.000 1.153 105 L CA -0.064 54.722 54.840 -0.091 0.000 0.851 105 L CB -0.113 41.939 42.059 -0.011 0.000 0.959 105 L HN 0.303 nan 8.230 nan 0.000 0.451 106 L N -0.455 120.799 121.223 0.052 0.000 2.341 106 L HA 0.126 4.452 4.340 -0.023 0.000 0.214 106 L C 1.673 178.569 176.870 0.044 0.000 1.115 106 L CA 1.397 56.293 54.840 0.094 0.000 0.820 106 L CB -0.673 41.514 42.059 0.212 0.000 0.944 106 L HN 0.364 nan 8.230 nan 0.000 0.452 107 G N -1.663 107.133 108.800 -0.007 0.000 2.168 107 G HA2 -0.201 3.745 3.960 -0.023 0.000 0.197 107 G HA3 -0.201 3.745 3.960 -0.023 0.000 0.197 107 G C 0.271 175.181 174.900 0.015 0.000 0.997 107 G CA 0.029 45.116 45.100 -0.020 0.000 0.658 107 G HN 0.057 nan 8.290 nan 0.000 0.513 108 V N 1.970 121.910 119.914 0.044 0.000 2.763 108 V HA 0.371 4.477 4.120 -0.023 0.000 0.306 108 V C 1.294 177.433 176.094 0.075 0.000 1.059 108 V CA 1.354 63.679 62.300 0.043 0.000 1.138 108 V CB 1.417 33.262 31.823 0.037 0.000 0.940 108 V HN 0.577 nan 8.190 nan 0.000 0.489 109 D N 0.641 121.078 120.400 0.060 0.000 2.500 109 D HA 0.100 4.727 4.640 -0.023 0.000 0.217 109 D C 0.265 176.608 176.300 0.072 0.000 1.159 109 D CA -0.001 54.045 54.000 0.077 0.000 0.828 109 D CB 0.605 41.441 40.800 0.060 0.000 1.039 109 D HN 0.495 nan 8.370 nan 0.000 0.512 110 T N 0.767 115.358 114.554 0.062 0.000 2.971 110 T HA 0.489 4.825 4.350 -0.023 0.000 0.304 110 T C -1.494 173.232 174.700 0.043 0.000 1.038 110 T CA -0.639 61.509 62.100 0.080 0.000 1.007 110 T CB 2.082 71.021 68.868 0.118 0.000 1.055 110 T HN 0.064 nan 8.240 nan 0.000 0.451 111 L N 4.236 125.481 121.223 0.038 0.000 2.333 111 L HA 0.770 5.096 4.340 -0.023 0.000 0.280 111 L C -1.100 175.704 176.870 -0.110 0.000 1.004 111 L CA -0.557 54.271 54.840 -0.021 0.000 0.820 111 L CB 1.444 43.510 42.059 0.011 0.000 1.247 111 L HN 0.477 nan 8.230 nan 0.000 0.416 112 V N 5.758 125.546 119.914 -0.210 0.000 2.398 112 V HA 0.547 4.654 4.120 -0.023 0.000 0.286 112 V C -0.351 175.601 176.094 -0.236 0.000 1.026 112 V CA -0.629 61.425 62.300 -0.409 0.000 0.868 112 V CB 1.668 33.207 31.823 -0.474 0.000 0.982 112 V HN 0.605 nan 8.190 nan 0.000 0.443 113 V N 2.191 121.972 119.914 -0.222 0.000 2.495 113 V HA 0.921 5.027 4.120 -0.023 0.000 0.298 113 V C 0.011 176.056 176.094 -0.083 0.000 1.031 113 V CA -0.354 61.873 62.300 -0.121 0.000 0.871 113 V CB 1.453 33.219 31.823 -0.094 0.000 0.988 113 V HN 0.909 nan 8.190 nan 0.000 0.432 114 T N 1.595 116.131 114.554 -0.031 0.000 2.908 114 T HA 0.860 5.196 4.350 -0.023 0.000 0.290 114 T C -0.615 174.088 174.700 0.005 0.000 1.034 114 T CA -0.523 61.595 62.100 0.030 0.000 1.010 114 T CB 1.963 70.867 68.868 0.061 0.000 1.068 114 T HN 1.303 nan 8.240 nan 0.000 0.481 115 N N -0.401 118.313 118.700 0.024 0.000 2.927 115 N HA 0.610 5.336 4.740 -0.023 0.000 0.248 115 N C -1.787 173.781 175.510 0.096 0.000 1.443 115 N CA -1.074 52.007 53.050 0.052 0.000 0.870 115 N CB 1.262 39.752 38.487 0.004 0.000 1.444 115 N HN 0.994 nan 8.380 nan 0.000 0.519 116 A N -0.354 122.545 122.820 0.131 0.000 2.303 116 A HA 0.914 5.220 4.320 -0.023 0.000 0.320 116 A C -0.583 177.092 177.584 0.152 0.000 1.192 116 A CA -0.207 51.906 52.037 0.125 0.000 0.821 116 A CB 0.208 19.277 19.000 0.116 0.000 1.188 116 A HN 1.084 nan 8.150 nan 0.000 0.492 117 A N 1.619 124.519 122.820 0.133 0.000 2.479 117 A HA 0.882 5.188 4.320 -0.023 0.000 0.296 117 A C 0.226 177.829 177.584 0.030 0.000 1.121 117 A CA -0.166 51.945 52.037 0.122 0.000 0.743 117 A CB 1.327 20.464 19.000 0.229 0.000 1.323 117 A HN 1.727 nan 8.150 nan 0.000 0.415 118 G N -0.313 108.449 108.800 -0.063 0.000 2.377 118 G HA2 0.517 4.464 3.960 -0.023 0.000 0.299 118 G HA3 0.517 4.464 3.960 -0.023 0.000 0.299 118 G C 0.266 175.150 174.900 -0.027 0.000 1.150 118 G CA 0.152 45.189 45.100 -0.105 0.000 0.847 118 G HN 1.177 nan 8.290 nan 0.000 0.501 119 G N 0.405 109.218 108.800 0.021 0.000 2.370 119 G HA2 0.441 4.387 3.960 -0.023 0.000 0.272 119 G HA3 0.441 4.387 3.960 -0.023 0.000 0.272 119 G C 0.621 175.495 174.900 -0.044 0.000 1.208 119 G CA -0.512 44.636 45.100 0.081 0.000 0.856 119 G HN 0.525 nan 8.290 nan 0.000 0.500 120 L N 1.936 123.086 121.223 -0.121 0.000 2.577 120 L HA 0.203 4.530 4.340 -0.023 0.000 0.225 120 L C 1.175 177.893 176.870 -0.253 0.000 1.053 120 L CA -0.347 54.393 54.840 -0.166 0.000 0.866 120 L CB -0.008 41.958 42.059 -0.155 0.000 1.132 120 L HN 0.416 nan 8.230 nan 0.000 0.486 121 N N 1.823 120.238 118.700 -0.475 0.000 2.452 121 N HA 0.010 4.736 4.740 -0.023 0.000 0.266 121 N C -1.863 173.404 175.510 -0.405 0.000 1.209 121 N CA -1.095 51.588 53.050 -0.612 0.000 0.929 121 N CB 1.575 39.282 38.487 -1.300 0.000 1.063 121 N HN -0.106 nan 8.380 nan 0.000 0.472 122 P HA -0.073 nan 4.420 nan 0.000 0.219 122 P C 0.726 178.006 177.300 -0.035 0.000 1.146 122 P CA 1.234 64.274 63.100 -0.100 0.000 0.808 122 P CB 0.391 32.046 31.700 -0.075 0.000 0.779 123 K N -1.830 118.551 120.400 -0.032 0.000 2.283 123 K HA 0.011 4.317 4.320 -0.023 0.000 0.202 123 K C 0.434 177.191 176.600 0.262 0.000 1.048 123 K CA 0.431 56.776 56.287 0.098 0.000 0.948 123 K CB -0.453 32.118 32.500 0.119 0.000 0.742 123 K HN 0.045 nan 8.250 nan 0.000 0.458 124 F N 2.160 122.103 119.950 -0.011 0.000 2.495 124 F HA 0.133 4.647 4.527 -0.022 0.000 0.365 124 F C 0.598 176.395 175.800 -0.005 0.000 1.090 124 F CA -0.936 57.059 58.000 -0.009 0.000 1.235 124 F CB 0.205 39.197 39.000 -0.013 0.000 1.119 124 F HN -0.034 nan 8.300 nan 0.000 0.562 125 E N 1.600 121.887 120.200 0.144 0.000 2.214 125 E HA 0.373 4.710 4.350 -0.023 0.000 0.274 125 E C -0.808 175.824 176.600 0.054 0.000 0.977 125 E CA -1.072 55.376 56.400 0.080 0.000 0.827 125 E CB 2.015 31.744 29.700 0.050 0.000 1.130 125 E HN 0.209 nan 8.360 nan 0.000 0.394 126 V N 2.314 122.258 119.914 0.049 0.000 2.681 126 V HA 0.039 4.146 4.120 -0.023 0.000 0.306 126 V C 1.424 177.533 176.094 0.025 0.000 1.077 126 V CA 1.898 64.221 62.300 0.038 0.000 1.224 126 V CB -0.019 31.826 31.823 0.036 0.000 0.879 126 V HN 1.121 nan 8.190 nan 0.000 0.494 127 G N 3.489 112.301 108.800 0.019 0.000 2.234 127 G HA2 -0.197 3.750 3.960 -0.023 0.000 0.235 127 G HA3 -0.197 3.750 3.960 -0.023 0.000 0.235 127 G C 0.011 174.907 174.900 -0.006 0.000 0.997 127 G CA 0.055 45.163 45.100 0.014 0.000 0.623 127 G HN 0.680 nan 8.290 nan 0.000 0.514 128 D N 0.467 120.841 120.400 -0.042 0.000 2.400 128 D HA 0.413 5.039 4.640 -0.023 0.000 0.238 128 D C 0.856 177.068 176.300 -0.146 0.000 1.157 128 D CA 0.392 54.318 54.000 -0.123 0.000 0.889 128 D CB 0.681 41.332 40.800 -0.249 0.000 1.199 128 D HN 0.364 nan 8.370 nan 0.000 0.436 129 I N 1.900 122.348 120.570 -0.204 0.000 2.354 129 I HA 0.226 4.382 4.170 -0.023 0.000 0.292 129 I C 0.163 176.124 176.117 -0.260 0.000 0.989 129 I CA -0.453 60.738 61.300 -0.180 0.000 1.188 129 I CB 1.345 39.226 38.000 -0.198 0.000 1.342 129 I HN 0.090 nan 8.210 nan 0.000 0.457 130 M N 7.468 126.982 119.600 -0.144 0.000 2.101 130 M HA 0.355 4.821 4.480 -0.023 0.000 0.340 130 M C -1.167 175.149 176.300 0.026 0.000 1.057 130 M CA -1.071 54.141 55.300 -0.145 0.000 0.984 130 M CB 1.351 33.879 32.600 -0.120 0.000 1.560 130 M HN 0.439 nan 8.290 nan 0.000 0.435 131 L N 7.107 128.340 121.223 0.018 0.000 2.418 131 L HA 0.298 4.624 4.340 -0.023 0.000 0.274 131 L C -0.740 176.043 176.870 -0.145 0.000 1.135 131 L CA 0.501 55.316 54.840 -0.041 0.000 0.870 131 L CB 0.131 42.202 42.059 0.020 0.000 1.154 131 L HN 0.610 nan 8.230 nan 0.000 0.462 132 I N 6.425 126.825 120.570 -0.283 0.000 2.505 132 I HA 0.087 4.243 4.170 -0.023 0.000 0.287 132 I C 1.326 177.156 176.117 -0.478 0.000 1.104 132 I CA 0.211 61.264 61.300 -0.412 0.000 1.387 132 I CB 0.335 37.949 38.000 -0.645 0.000 1.404 132 I HN 0.758 nan 8.210 nan 0.000 0.528 133 R N 3.157 123.464 120.500 -0.322 0.000 2.206 133 R HA 0.102 4.428 4.340 -0.023 0.000 0.198 133 R C -0.055 176.151 176.300 -0.157 0.000 0.986 133 R CA 0.592 56.589 56.100 -0.171 0.000 1.029 133 R CB 0.488 30.752 30.300 -0.060 0.000 0.966 133 R HN 0.704 nan 8.270 nan 0.000 0.487 134 D N -1.292 118.946 120.400 -0.270 0.000 2.692 134 D HA 0.149 4.776 4.640 -0.023 0.000 0.290 134 D C -1.558 174.715 176.300 -0.045 0.000 1.281 134 D CA -0.440 53.509 54.000 -0.085 0.000 0.804 134 D CB 1.266 42.057 40.800 -0.014 0.000 1.331 134 D HN 0.259 nan 8.370 nan 0.000 0.432 135 H N -1.002 118.165 119.070 0.162 0.000 2.946 135 H HA 0.680 5.222 4.556 -0.023 0.000 0.365 135 H C -0.934 174.443 175.328 0.082 0.000 1.197 135 H CA -0.963 55.175 56.048 0.150 0.000 1.131 135 H CB 1.451 31.374 29.762 0.268 0.000 1.849 135 H HN 0.240 nan 8.280 nan 0.000 0.555 136 I N 2.255 122.984 120.570 0.264 0.000 2.410 136 I HA 0.074 4.231 4.170 -0.023 0.000 0.286 136 I C -0.311 175.794 176.117 -0.019 0.000 1.009 136 I CA -0.641 60.717 61.300 0.096 0.000 1.111 136 I CB 1.470 39.496 38.000 0.044 0.000 1.262 136 I HN 0.491 nan 8.210 nan 0.000 0.443 137 N N 6.611 125.216 118.700 -0.159 0.000 2.918 137 N HA 0.177 4.903 4.740 -0.023 0.000 0.247 137 N C 0.664 175.918 175.510 -0.427 0.000 1.117 137 N CA -0.266 52.632 53.050 -0.252 0.000 1.005 137 N CB 0.629 38.987 38.487 -0.214 0.000 1.297 137 N HN 0.488 nan 8.380 nan 0.000 0.513 138 L N 3.880 124.951 121.223 -0.253 0.000 2.012 138 L HA 0.013 4.339 4.340 -0.023 0.000 0.210 138 L C -0.624 176.220 176.870 -0.042 0.000 1.073 138 L CA 1.777 56.540 54.840 -0.128 0.000 0.748 138 L CB -1.287 40.771 42.059 -0.001 0.000 0.891 138 L HN 0.441 nan 8.230 nan 0.000 0.431 139 P HA -0.082 nan 4.420 nan 0.000 0.218 139 P C 1.625 178.931 177.300 0.010 0.000 1.149 139 P CA 1.476 64.582 63.100 0.011 0.000 0.817 139 P CB -0.211 31.494 31.700 0.009 0.000 0.785 140 G N -0.977 107.783 108.800 -0.067 0.000 2.422 140 G HA2 -0.261 3.685 3.960 -0.023 0.000 0.218 140 G HA3 -0.261 3.685 3.960 -0.023 0.000 0.218 140 G C 1.175 176.119 174.900 0.073 0.000 1.146 140 G CA 0.320 45.395 45.100 -0.042 0.000 0.769 140 G HN 0.109 nan 8.290 nan 0.000 0.547 141 F N 1.957 121.934 119.950 0.045 0.000 2.161 141 F HA -0.073 4.441 4.527 -0.022 0.000 0.300 141 F C 2.914 178.736 175.800 0.035 0.000 1.089 141 F CA 1.215 59.239 58.000 0.040 0.000 1.282 141 F CB -0.433 38.589 39.000 0.036 0.000 1.010 141 F HN 0.310 nan 8.300 nan 0.000 0.485 142 S N -1.867 113.967 115.700 0.223 0.000 2.539 142 S HA 0.516 4.972 4.470 -0.023 0.000 0.221 142 S C 1.403 176.061 174.600 0.096 0.000 0.987 142 S CA 0.390 58.672 58.200 0.137 0.000 0.929 142 S CB 0.553 63.823 63.200 0.116 0.000 0.832 142 S HN 0.489 nan 8.310 nan 0.000 0.492 143 G N 0.753 109.608 108.800 0.092 0.000 3.006 143 G HA2 -0.108 3.838 3.960 -0.023 0.000 0.195 143 G HA3 -0.108 3.838 3.960 -0.023 0.000 0.195 143 G C -0.128 174.809 174.900 0.061 0.000 1.034 143 G CA -0.523 44.620 45.100 0.071 0.000 0.807 143 G HN 0.364 nan 8.290 nan 0.000 0.469 144 Q N 1.756 121.589 119.800 0.055 0.000 2.664 144 Q HA 0.303 4.629 4.340 -0.023 0.000 0.223 144 Q C -0.605 175.412 176.000 0.027 0.000 1.298 144 Q CA 0.078 55.907 55.803 0.043 0.000 0.965 144 Q CB 0.413 29.173 28.738 0.037 0.000 1.510 144 Q HN 0.488 nan 8.270 nan 0.000 0.567 145 N N 2.506 121.225 118.700 0.032 0.000 2.296 145 N HA 0.291 5.017 4.740 -0.023 0.000 0.294 145 N C -2.195 173.324 175.510 0.015 0.000 1.033 145 N CA -1.946 51.111 53.050 0.012 0.000 0.839 145 N CB 2.116 40.614 38.487 0.019 0.000 1.395 145 N HN -0.019 nan 8.380 nan 0.000 0.479 146 P HA -0.011 nan 4.420 nan 0.000 0.226 146 P C 1.097 178.386 177.300 -0.018 0.000 1.153 146 P CA 0.369 63.477 63.100 0.013 0.000 0.777 146 P CB 0.571 32.258 31.700 -0.021 0.000 0.794 147 L N -0.739 120.435 121.223 -0.082 0.000 2.599 147 L HA 0.139 4.465 4.340 -0.023 0.000 0.230 147 L C 1.440 178.259 176.870 -0.086 0.000 1.141 147 L CA -0.013 54.733 54.840 -0.157 0.000 0.877 147 L CB -1.629 40.282 42.059 -0.247 0.000 1.009 147 L HN -0.050 nan 8.230 nan 0.000 0.447 148 R N 0.493 120.981 120.500 -0.021 0.000 2.538 148 R HA 0.366 4.692 4.340 -0.023 0.000 0.282 148 R C 0.547 176.836 176.300 -0.018 0.000 1.009 148 R CA 1.031 57.130 56.100 -0.002 0.000 1.063 148 R CB 0.063 30.383 30.300 0.033 0.000 0.945 148 R HN 0.345 nan 8.270 nan 0.000 0.414 149 G N 4.065 112.848 108.800 -0.029 0.000 2.483 149 G HA2 -0.168 3.778 3.960 -0.023 0.000 0.521 149 G HA3 -0.168 3.778 3.960 -0.023 0.000 0.521 149 G C -2.573 172.300 174.900 -0.045 0.000 1.278 149 G CA -0.751 44.323 45.100 -0.043 0.000 0.965 149 G HN 0.610 nan 8.290 nan 0.000 0.504 150 P HA 0.268 nan 4.420 nan 0.000 0.265 150 P C -0.388 176.913 177.300 0.001 0.000 1.187 150 P CA 0.134 63.221 63.100 -0.021 0.000 0.766 150 P CB 0.495 32.187 31.700 -0.013 0.000 0.820 151 N N 1.427 120.129 118.700 0.003 0.000 2.372 151 N HA 0.171 4.897 4.740 -0.023 0.000 0.291 151 N C -1.245 174.320 175.510 0.092 0.000 1.024 151 N CA -0.443 52.634 53.050 0.045 0.000 0.873 151 N CB 0.887 39.370 38.487 -0.007 0.000 1.206 151 N HN 0.234 nan 8.380 nan 0.000 0.486 152 D N 2.026 122.544 120.400 0.197 0.000 2.256 152 D HA 0.118 4.744 4.640 -0.023 0.000 0.240 152 D C 0.064 176.417 176.300 0.089 0.000 1.062 152 D CA -0.119 53.964 54.000 0.138 0.000 0.832 152 D CB 1.354 42.274 40.800 0.200 0.000 1.135 152 D HN 0.640 nan 8.370 nan 0.000 0.484 153 E N 2.217 122.401 120.200 -0.027 0.000 2.427 153 E HA -0.032 4.304 4.350 -0.023 0.000 0.196 153 E C 1.530 178.053 176.600 -0.128 0.000 1.028 153 E CA 0.324 56.689 56.400 -0.059 0.000 0.864 153 E CB 0.376 30.040 29.700 -0.061 0.000 0.813 153 E HN 0.378 nan 8.360 nan 0.000 0.514 154 R N -0.733 119.627 120.500 -0.232 0.000 2.193 154 R HA -0.119 4.208 4.340 -0.023 0.000 0.229 154 R C 1.246 177.362 176.300 -0.307 0.000 1.110 154 R CA 0.966 56.867 56.100 -0.330 0.000 0.988 154 R CB -0.030 29.892 30.300 -0.629 0.000 0.871 154 R HN 0.187 nan 8.270 nan 0.000 0.458 155 F N -0.840 119.072 119.950 -0.063 0.000 2.243 155 F HA 0.283 4.796 4.527 -0.024 0.000 0.287 155 F C 1.497 177.005 175.800 -0.486 0.000 1.067 155 F CA 0.915 58.785 58.000 -0.216 0.000 1.304 155 F CB -0.122 38.804 39.000 -0.124 0.000 1.087 155 F HN 0.066 nan 8.300 nan 0.000 0.513 156 G N -1.271 107.316 108.800 -0.355 0.000 2.340 156 G HA2 0.218 4.165 3.960 -0.023 0.000 0.299 156 G HA3 0.218 4.165 3.960 -0.023 0.000 0.299 156 G C -1.855 172.910 174.900 -0.225 0.000 1.291 156 G CA -0.912 43.832 45.100 -0.594 0.000 0.841 156 G HN -0.203 nan 8.290 nan 0.000 0.500 157 D N -0.229 120.112 120.400 -0.098 0.000 2.361 157 D HA 0.260 4.886 4.640 -0.023 0.000 0.239 157 D C 1.484 177.847 176.300 0.104 0.000 1.200 157 D CA -0.487 53.539 54.000 0.043 0.000 0.915 157 D CB 1.088 41.930 40.800 0.069 0.000 1.170 157 D HN 0.286 nan 8.370 nan 0.000 0.444 158 R N 0.546 120.992 120.500 -0.091 0.000 2.066 158 R HA -0.050 4.276 4.340 -0.023 0.000 0.232 158 R C 0.211 176.228 176.300 -0.472 0.000 1.131 158 R CA 1.043 56.905 56.100 -0.396 0.000 0.955 158 R CB -0.154 29.685 30.300 -0.769 0.000 0.851 158 R HN 0.368 nan 8.270 nan 0.000 0.432 159 F N 2.243 122.236 119.950 0.071 0.000 2.449 159 F HA 0.363 4.876 4.527 -0.023 0.000 0.344 159 F C -1.864 173.975 175.800 0.065 0.000 1.180 159 F CA -2.494 55.539 58.000 0.055 0.000 1.209 159 F CB 0.811 39.835 39.000 0.041 0.000 1.440 159 F HN -0.066 nan 8.300 nan 0.000 0.526 160 P HA 0.338 nan 4.420 nan 0.000 0.275 160 P C -0.420 176.955 177.300 0.125 0.000 1.228 160 P CA -0.256 62.941 63.100 0.162 0.000 0.786 160 P CB 1.416 33.234 31.700 0.197 0.000 0.927 161 A N 3.498 126.371 122.820 0.089 0.000 2.401 161 A HA 0.387 4.693 4.320 -0.023 0.000 0.259 161 A C 0.951 178.558 177.584 0.037 0.000 1.103 161 A CA -0.209 51.864 52.037 0.060 0.000 0.789 161 A CB -0.051 18.975 19.000 0.043 0.000 1.035 161 A HN 0.529 nan 8.150 nan 0.000 0.491 162 M N 1.798 121.413 119.600 0.026 0.000 2.306 162 M HA 0.063 4.529 4.480 -0.023 0.000 0.292 162 M C 1.659 177.934 176.300 -0.042 0.000 1.018 162 M CA 0.329 55.622 55.300 -0.011 0.000 1.007 162 M CB -0.561 32.045 32.600 0.010 0.000 1.510 162 M HN 0.746 nan 8.290 nan 0.000 0.537 163 S N 2.465 118.158 115.700 -0.012 0.000 2.399 163 S HA -0.174 4.283 4.470 -0.023 0.000 0.235 163 S C 0.994 175.589 174.600 -0.009 0.000 1.063 163 S CA 2.287 60.483 58.200 -0.007 0.000 1.070 163 S CB -0.363 62.841 63.200 0.006 0.000 0.904 163 S HN 0.639 nan 8.310 nan 0.000 0.456 164 D N -0.120 120.270 120.400 -0.018 0.000 2.643 164 D HA 0.509 5.135 4.640 -0.023 0.000 0.244 164 D C 0.909 177.176 176.300 -0.055 0.000 1.257 164 D CA 0.349 54.340 54.000 -0.015 0.000 0.831 164 D CB -0.198 40.596 40.800 -0.009 0.000 1.043 164 D HN 0.227 nan 8.370 nan 0.000 0.488 165 A N -0.087 122.663 122.820 -0.116 0.000 1.933 165 A HA -0.122 4.184 4.320 -0.023 0.000 0.218 165 A C 0.264 177.575 177.584 -0.455 0.000 1.175 165 A CA 0.755 52.597 52.037 -0.324 0.000 0.628 165 A CB -0.687 18.013 19.000 -0.500 0.000 0.814 165 A HN 0.338 nan 8.150 nan 0.000 0.444 166 Y N 0.580 120.869 120.300 -0.018 0.000 2.434 166 Y HA 0.380 4.916 4.550 -0.024 0.000 0.341 166 Y C -0.039 175.858 175.900 -0.004 0.000 0.965 166 Y CA -1.605 56.493 58.100 -0.005 0.000 1.205 166 Y CB 0.222 38.669 38.460 -0.022 0.000 1.121 166 Y HN 0.262 nan 8.280 nan 0.000 0.507 167 D N 2.007 122.457 120.400 0.083 0.000 2.586 167 D HA -0.095 4.531 4.640 -0.023 0.000 0.234 167 D C 1.493 177.800 176.300 0.012 0.000 1.132 167 D CA 0.371 54.387 54.000 0.028 0.000 0.860 167 D CB 0.871 41.675 40.800 0.008 0.000 1.159 167 D HN 0.563 nan 8.370 nan 0.000 0.490 168 R N 2.256 122.758 120.500 0.003 0.000 2.090 168 R HA -0.087 4.239 4.340 -0.023 0.000 0.228 168 R C 1.626 177.910 176.300 -0.026 0.000 1.110 168 R CA 1.801 57.900 56.100 -0.001 0.000 0.973 168 R CB -0.474 29.828 30.300 0.004 0.000 0.869 168 R HN 0.489 nan 8.270 nan 0.000 0.440 169 T N 0.946 115.472 114.554 -0.046 0.000 2.737 169 T HA -0.065 4.272 4.350 -0.023 0.000 0.265 169 T C 1.616 176.247 174.700 -0.116 0.000 1.038 169 T CA 1.533 63.594 62.100 -0.065 0.000 1.144 169 T CB -0.080 68.751 68.868 -0.063 0.000 0.866 169 T HN 0.114 nan 8.240 nan 0.000 0.434 170 M N 0.770 120.247 119.600 -0.205 0.000 2.159 170 M HA 0.039 4.505 4.480 -0.023 0.000 0.263 170 M C 2.277 178.435 176.300 -0.236 0.000 1.063 170 M CA 1.303 56.365 55.300 -0.396 0.000 1.110 170 M CB -1.075 31.012 32.600 -0.854 0.000 1.374 170 M HN 0.123 nan 8.290 nan 0.000 0.411 171 R N 0.114 120.546 120.500 -0.112 0.000 2.083 171 R HA -0.175 4.151 4.340 -0.023 0.000 0.237 171 R C 2.296 178.602 176.300 0.009 0.000 1.137 171 R CA 1.744 57.830 56.100 -0.022 0.000 0.951 171 R CB -0.137 30.165 30.300 0.003 0.000 0.851 171 R HN 0.503 nan 8.270 nan 0.000 0.434 172 Q N -0.608 119.189 119.800 -0.005 0.000 2.079 172 Q HA -0.136 4.190 4.340 -0.023 0.000 0.200 172 Q C 2.129 178.152 176.000 0.038 0.000 0.974 172 Q CA 1.392 57.207 55.803 0.019 0.000 0.840 172 Q CB -0.002 28.741 28.738 0.008 0.000 0.898 172 Q HN 0.291 nan 8.270 nan 0.000 0.430 173 R N 0.146 120.648 120.500 0.003 0.000 2.115 173 R HA -0.048 4.279 4.340 -0.023 0.000 0.230 173 R C 2.242 178.601 176.300 0.098 0.000 1.111 173 R CA 0.971 57.083 56.100 0.021 0.000 0.976 173 R CB -0.274 29.998 30.300 -0.047 0.000 0.870 173 R HN 0.186 nan 8.270 nan 0.000 0.445 174 A N 1.418 124.308 122.820 0.118 0.000 1.873 174 A HA -0.118 4.189 4.320 -0.023 0.000 0.215 174 A C 2.170 180.015 177.584 0.434 0.000 1.186 174 A CA 1.058 53.293 52.037 0.329 0.000 0.616 174 A CB -0.531 18.705 19.000 0.393 0.000 0.823 174 A HN 0.158 nan 8.150 nan 0.000 0.442 175 L N -0.763 120.613 121.223 0.255 0.000 2.042 175 L HA -0.186 4.141 4.340 -0.023 0.000 0.210 175 L C 2.875 179.891 176.870 0.242 0.000 1.076 175 L CA 1.574 56.540 54.840 0.209 0.000 0.749 175 L CB -0.366 41.761 42.059 0.113 0.000 0.893 175 L HN 0.378 nan 8.230 nan 0.000 0.432 176 S N -1.308 114.508 115.700 0.193 0.000 2.387 176 S HA -0.139 4.317 4.470 -0.023 0.000 0.226 176 S C 1.968 176.680 174.600 0.187 0.000 1.026 176 S CA 1.594 59.887 58.200 0.155 0.000 0.972 176 S CB -0.070 63.191 63.200 0.102 0.000 0.814 176 S HN 0.432 nan 8.310 nan 0.000 0.477 177 T N 0.852 115.560 114.554 0.256 0.000 2.867 177 T HA -0.077 4.260 4.350 -0.023 0.000 0.268 177 T C 1.323 176.212 174.700 0.315 0.000 1.057 177 T CA 0.653 62.924 62.100 0.286 0.000 1.136 177 T CB -0.207 68.877 68.868 0.361 0.000 0.874 177 T HN 0.578 nan 8.240 nan 0.000 0.466 178 W N 2.342 123.730 121.300 0.146 0.000 2.388 178 W HA -0.027 4.619 4.660 -0.024 0.000 0.294 178 W C 2.163 178.661 176.519 -0.035 0.000 1.212 178 W CA 1.040 58.356 57.345 -0.048 0.000 1.271 178 W CB -0.185 29.209 29.460 -0.110 0.000 1.126 178 W HN 0.206 nan 8.180 nan 0.000 0.535 179 K N 0.765 121.283 120.400 0.197 0.000 2.057 179 K HA -0.289 4.017 4.320 -0.023 0.000 0.207 179 K C 2.243 178.838 176.600 -0.008 0.000 1.049 179 K CA 2.384 58.723 56.287 0.086 0.000 0.931 179 K CB -0.321 32.244 32.500 0.108 0.000 0.714 179 K HN 0.282 nan 8.250 nan 0.000 0.440 180 Q N -0.362 119.445 119.800 0.011 0.000 2.311 180 Q HA -0.039 4.288 4.340 -0.023 0.000 0.203 180 Q C 1.791 177.747 176.000 -0.072 0.000 0.954 180 Q CA 1.094 56.887 55.803 -0.016 0.000 0.885 180 Q CB -0.182 28.566 28.738 0.017 0.000 0.963 180 Q HN 0.243 nan 8.270 nan 0.000 0.471 181 M N 0.452 119.973 119.600 -0.132 0.000 2.358 181 M HA -0.003 4.463 4.480 -0.023 0.000 0.264 181 M C 1.176 177.305 176.300 -0.284 0.000 1.064 181 M CA 1.433 56.592 55.300 -0.235 0.000 1.093 181 M CB -0.253 32.104 32.600 -0.406 0.000 1.401 181 M HN 0.651 nan 8.290 nan 0.000 0.440 182 G N 0.251 108.889 108.800 -0.271 0.000 2.155 182 G HA2 -0.212 3.734 3.960 -0.023 0.000 0.257 182 G HA3 -0.212 3.734 3.960 -0.023 0.000 0.257 182 G C -0.142 174.577 174.900 -0.303 0.000 0.983 182 G CA -0.060 44.905 45.100 -0.225 0.000 0.676 182 G HN 0.436 nan 8.290 nan 0.000 0.528 183 E N 0.126 119.995 120.200 -0.552 0.000 2.481 183 E HA 0.071 4.407 4.350 -0.023 0.000 0.263 183 E C 1.441 177.886 176.600 -0.259 0.000 0.992 183 E CA 0.047 56.100 56.400 -0.578 0.000 0.938 183 E CB 0.444 29.368 29.700 -1.292 0.000 0.933 183 E HN 0.451 nan 8.360 nan 0.000 0.453 184 Q N 1.448 121.167 119.800 -0.136 0.000 2.096 184 Q HA -0.006 4.320 4.340 -0.023 0.000 0.197 184 Q C 0.363 176.389 176.000 0.045 0.000 0.964 184 Q CA 0.898 56.679 55.803 -0.037 0.000 0.838 184 Q CB 0.086 28.806 28.738 -0.031 0.000 0.906 184 Q HN 0.200 nan 8.270 nan 0.000 0.444 185 R N 2.041 122.600 120.500 0.098 0.000 2.490 185 R HA 0.145 4.471 4.340 -0.023 0.000 0.280 185 R C 0.200 176.702 176.300 0.337 0.000 1.077 185 R CA -0.046 56.155 56.100 0.169 0.000 1.065 185 R CB 0.225 30.617 30.300 0.154 0.000 1.003 185 R HN 0.261 nan 8.270 nan 0.000 0.470 186 E N 1.415 121.735 120.200 0.200 0.000 2.398 186 E HA -0.019 4.318 4.350 -0.023 0.000 0.263 186 E C -0.524 176.013 176.600 -0.106 0.000 1.046 186 E CA -0.545 55.953 56.400 0.162 0.000 0.908 186 E CB 0.654 30.389 29.700 0.058 0.000 0.963 186 E HN 0.173 nan 8.360 nan 0.000 0.431 187 L N 4.766 125.673 121.223 -0.528 0.000 2.315 187 L HA 0.101 4.427 4.340 -0.023 0.000 0.283 187 L C -0.448 176.150 176.870 -0.454 0.000 1.089 187 L CA 0.082 54.324 54.840 -0.997 0.000 0.833 187 L CB 0.844 41.989 42.059 -1.524 0.000 1.170 187 L HN 0.460 nan 8.230 nan 0.000 0.442 188 Q N 4.003 123.555 119.800 -0.413 0.000 2.368 188 Q HA 0.317 4.644 4.340 -0.023 0.000 0.237 188 Q C -0.656 175.239 176.000 -0.176 0.000 0.987 188 Q CA -0.041 55.581 55.803 -0.301 0.000 0.896 188 Q CB 1.242 29.578 28.738 -0.671 0.000 1.241 188 Q HN 0.656 nan 8.270 nan 0.000 0.485 189 E N -0.874 119.312 120.200 -0.023 0.000 2.278 189 E HA 0.626 4.962 4.350 -0.023 0.000 0.272 189 E C -1.111 175.555 176.600 0.111 0.000 0.890 189 E CA -0.394 56.016 56.400 0.017 0.000 0.770 189 E CB 1.594 31.295 29.700 0.002 0.000 1.212 189 E HN 0.758 nan 8.360 nan 0.000 0.415 190 G N 1.312 110.164 108.800 0.086 0.000 2.427 190 G HA2 0.247 4.193 3.960 -0.023 0.000 0.306 190 G HA3 0.247 4.193 3.960 -0.023 0.000 0.306 190 G C -1.178 173.743 174.900 0.036 0.000 1.280 190 G CA -0.603 44.555 45.100 0.096 0.000 0.837 190 G HN 0.328 nan 8.290 nan 0.000 0.482 191 T N 0.622 115.201 114.554 0.041 0.000 2.767 191 T HA 0.456 4.792 4.350 -0.023 0.000 0.288 191 T C -1.044 173.714 174.700 0.095 0.000 0.963 191 T CA 0.099 62.222 62.100 0.037 0.000 1.019 191 T CB 1.088 69.971 68.868 0.025 0.000 0.923 191 T HN 0.447 nan 8.240 nan 0.000 0.468 192 Y N 3.830 124.117 120.300 -0.022 0.000 2.327 192 Y HA 0.540 5.077 4.550 -0.022 0.000 0.336 192 Y C -0.284 175.639 175.900 0.037 0.000 1.035 192 Y CA -0.693 57.411 58.100 0.007 0.000 1.165 192 Y CB 0.785 39.239 38.460 -0.010 0.000 1.181 192 Y HN 0.431 nan 8.280 nan 0.000 0.494 193 V N 8.879 128.569 119.914 -0.372 0.000 2.435 193 V HA 0.363 4.469 4.120 -0.023 0.000 0.290 193 V C -0.520 175.241 176.094 -0.554 0.000 1.030 193 V CA -0.840 61.280 62.300 -0.299 0.000 0.881 193 V CB 1.260 32.981 31.823 -0.170 0.000 0.983 193 V HN 0.944 nan 8.190 nan 0.000 0.445 194 M N 7.671 127.113 119.600 -0.264 0.000 2.144 194 M HA 0.507 4.973 4.480 -0.023 0.000 0.356 194 M C -0.789 175.457 176.300 -0.090 0.000 1.217 194 M CA -0.442 54.772 55.300 -0.145 0.000 1.087 194 M CB 1.319 33.933 32.600 0.024 0.000 1.609 194 M HN 0.712 nan 8.290 nan 0.000 0.467 195 V N 2.399 122.279 119.914 -0.056 0.000 2.815 195 V HA 0.723 4.829 4.120 -0.023 0.000 0.314 195 V C 0.591 176.725 176.094 0.066 0.000 1.064 195 V CA -0.367 61.932 62.300 -0.001 0.000 0.952 195 V CB 1.041 32.855 31.823 -0.015 0.000 1.020 195 V HN 0.967 nan 8.190 nan 0.000 0.439 196 A N 2.553 125.421 122.820 0.080 0.000 1.969 196 A HA 0.447 4.754 4.320 -0.023 0.000 0.218 196 A C 1.811 179.513 177.584 0.197 0.000 1.169 196 A CA 1.597 53.712 52.037 0.130 0.000 0.635 196 A CB -1.209 17.853 19.000 0.102 0.000 0.810 196 A HN 2.837 nan 8.150 nan 0.000 0.445 197 G N -0.930 107.950 108.800 0.134 0.000 2.697 197 G HA2 -0.199 3.747 3.960 -0.023 0.000 0.240 197 G HA3 -0.199 3.747 3.960 -0.023 0.000 0.240 197 G C -1.052 173.899 174.900 0.084 0.000 1.346 197 G CA 0.074 45.234 45.100 0.100 0.000 0.887 197 G HN 0.454 nan 8.290 nan 0.000 0.569 198 P HA 0.173 nan 4.420 nan 0.000 0.257 198 P C 0.917 178.140 177.300 -0.128 0.000 1.241 198 P CA 0.932 63.892 63.100 -0.234 0.000 0.816 198 P CB 0.012 31.501 31.700 -0.353 0.000 1.150 199 S N 0.131 115.811 115.700 -0.034 0.000 2.576 199 S HA 0.272 4.728 4.470 -0.023 0.000 0.276 199 S C 0.162 174.868 174.600 0.176 0.000 1.339 199 S CA -0.548 57.652 58.200 -0.001 0.000 1.039 199 S CB 0.149 63.353 63.200 0.006 0.000 0.902 199 S HN -0.173 nan 8.310 nan 0.000 0.516 200 F N 1.080 120.993 119.950 -0.063 0.000 2.399 200 F HA 0.354 4.867 4.527 -0.024 0.000 0.313 200 F C 1.218 176.996 175.800 -0.037 0.000 1.202 200 F CA -1.152 56.817 58.000 -0.052 0.000 1.192 200 F CB 0.169 39.140 39.000 -0.048 0.000 1.256 200 F HN 0.499 nan 8.300 nan 0.000 0.558 201 Q N 0.451 120.307 119.800 0.094 0.000 2.327 201 Q HA 0.206 4.532 4.340 -0.023 0.000 0.254 201 Q C 0.334 176.349 176.000 0.026 0.000 0.952 201 Q CA -0.287 55.528 55.803 0.020 0.000 0.884 201 Q CB 0.440 29.146 28.738 -0.053 0.000 1.224 201 Q HN 0.731 nan 8.270 nan 0.000 0.422 202 T N -2.655 111.911 114.554 0.021 0.000 2.766 202 T HA 0.184 4.520 4.350 -0.023 0.000 0.295 202 T C 1.467 176.149 174.700 -0.030 0.000 1.024 202 T CA -0.658 61.452 62.100 0.017 0.000 1.018 202 T CB 0.423 69.315 68.868 0.040 0.000 1.002 202 T HN 0.246 nan 8.240 nan 0.000 0.532 203 V N 1.564 121.436 119.914 -0.071 0.000 2.343 203 V HA -0.133 3.974 4.120 -0.023 0.000 0.247 203 V C 3.099 179.122 176.094 -0.118 0.000 1.051 203 V CA 2.307 64.487 62.300 -0.199 0.000 1.036 203 V CB -1.700 29.786 31.823 -0.562 0.000 0.654 203 V HN 1.077 nan 8.190 nan 0.000 0.451 204 A N -0.306 122.504 122.820 -0.017 0.000 1.877 204 A HA -0.253 4.053 4.320 -0.023 0.000 0.216 204 A C 2.164 179.747 177.584 -0.001 0.000 1.186 204 A CA 1.952 54.004 52.037 0.024 0.000 0.620 204 A CB -0.493 18.553 19.000 0.076 0.000 0.822 204 A HN 0.629 nan 8.150 nan 0.000 0.443 205 E N -0.984 119.214 120.200 -0.003 0.000 2.077 205 E HA -0.210 4.127 4.350 -0.023 0.000 0.193 205 E C 2.107 178.686 176.600 -0.035 0.000 0.989 205 E CA 1.190 57.584 56.400 -0.010 0.000 0.800 205 E CB -0.460 29.238 29.700 -0.003 0.000 0.746 205 E HN 0.716 nan 8.360 nan 0.000 0.452 206 C N 1.167 120.434 119.300 -0.055 0.000 2.413 206 C HA -0.120 4.326 4.460 -0.023 0.000 0.276 206 C C 2.570 177.518 174.990 -0.070 0.000 1.248 206 C CA 0.926 59.898 59.018 -0.077 0.000 1.742 206 C CB -0.788 26.894 27.740 -0.097 0.000 2.017 206 C HN 0.325 nan 8.230 nan 0.000 0.481 207 R N 0.256 120.718 120.500 -0.063 0.000 2.115 207 R HA -0.098 4.228 4.340 -0.023 0.000 0.230 207 R C 2.263 178.542 176.300 -0.034 0.000 1.111 207 R CA 1.744 57.814 56.100 -0.051 0.000 0.976 207 R CB -0.403 29.872 30.300 -0.042 0.000 0.870 207 R HN 0.706 nan 8.270 nan 0.000 0.445 208 V N -0.630 119.270 119.914 -0.023 0.000 2.379 208 V HA -0.138 3.968 4.120 -0.023 0.000 0.245 208 V C 1.864 177.948 176.094 -0.017 0.000 1.044 208 V CA 1.373 63.666 62.300 -0.012 0.000 1.036 208 V CB -0.380 31.444 31.823 0.002 0.000 0.664 208 V HN 0.067 nan 8.190 nan 0.000 0.453 209 L N 0.628 121.833 121.223 -0.030 0.000 2.042 209 L HA -0.177 4.149 4.340 -0.023 0.000 0.210 209 L C 2.846 179.685 176.870 -0.052 0.000 1.076 209 L CA 2.316 57.131 54.840 -0.042 0.000 0.749 209 L CB -1.480 40.538 42.059 -0.067 0.000 0.893 209 L HN 0.468 nan 8.230 nan 0.000 0.432 210 Q N -0.842 118.921 119.800 -0.062 0.000 2.061 210 Q HA -0.233 4.094 4.340 -0.023 0.000 0.204 210 Q C 2.204 178.175 176.000 -0.048 0.000 0.984 210 Q CA 1.639 57.401 55.803 -0.068 0.000 0.846 210 Q CB -0.144 28.549 28.738 -0.076 0.000 0.902 210 Q HN 0.458 nan 8.270 nan 0.000 0.421 211 K N 0.034 120.414 120.400 -0.033 0.000 2.211 211 K HA -0.107 4.199 4.320 -0.023 0.000 0.203 211 K C 1.626 178.219 176.600 -0.011 0.000 1.050 211 K CA 0.584 56.859 56.287 -0.021 0.000 0.945 211 K CB 0.058 32.550 32.500 -0.013 0.000 0.732 211 K HN 0.071 nan 8.250 nan 0.000 0.451 212 L N -0.114 121.106 121.223 -0.004 0.000 2.551 212 L HA 0.002 4.328 4.340 -0.023 0.000 0.228 212 L C 1.307 178.182 176.870 0.009 0.000 1.153 212 L CA 1.464 56.313 54.840 0.015 0.000 0.851 212 L CB -0.618 41.461 42.059 0.032 0.000 0.959 212 L HN 0.485 nan 8.230 nan 0.000 0.451 213 G N -1.754 107.037 108.800 -0.015 0.000 2.141 213 G HA2 -0.191 3.755 3.960 -0.023 0.000 0.231 213 G HA3 -0.191 3.755 3.960 -0.023 0.000 0.231 213 G C 0.503 175.383 174.900 -0.033 0.000 0.984 213 G CA 0.081 45.167 45.100 -0.022 0.000 0.660 213 G HN 0.676 nan 8.290 nan 0.000 0.525 214 A N -0.007 122.788 122.820 -0.042 0.000 2.363 214 A HA 0.615 4.922 4.320 -0.023 0.000 0.270 214 A C 0.999 178.523 177.584 -0.099 0.000 1.121 214 A CA 0.512 52.516 52.037 -0.055 0.000 0.800 214 A CB 0.437 19.396 19.000 -0.067 0.000 1.052 214 A HN 0.175 nan 8.150 nan 0.000 0.493 215 D N 0.558 120.904 120.400 -0.091 0.000 2.355 215 D HA 0.338 4.964 4.640 -0.023 0.000 0.206 215 D C 0.496 176.727 176.300 -0.115 0.000 1.010 215 D CA 1.449 55.333 54.000 -0.194 0.000 0.875 215 D CB 0.563 41.276 40.800 -0.145 0.000 0.966 215 D HN 0.700 nan 8.370 nan 0.000 0.512 216 A N 0.320 123.137 122.820 -0.004 0.000 2.604 216 A HA 0.554 4.860 4.320 -0.023 0.000 0.295 216 A C -1.581 175.924 177.584 -0.132 0.000 1.067 216 A CA -0.586 51.471 52.037 0.033 0.000 0.683 216 A CB 2.169 21.306 19.000 0.228 0.000 1.281 216 A HN -0.067 nan 8.150 nan 0.000 0.407 217 V N 0.622 120.424 119.914 -0.186 0.000 2.789 217 V HA 0.972 5.078 4.120 -0.023 0.000 0.311 217 V C 0.126 176.038 176.094 -0.303 0.000 1.073 217 V CA 0.717 62.804 62.300 -0.356 0.000 0.921 217 V CB 1.907 33.580 31.823 -0.250 0.000 1.009 217 V HN 2.130 nan 8.190 nan 0.000 0.426 218 G N 4.338 112.894 108.800 -0.407 0.000 2.619 218 G HA2 0.470 4.416 3.960 -0.023 0.000 0.305 218 G HA3 0.470 4.416 3.960 -0.023 0.000 0.305 218 G C -0.821 174.120 174.900 0.068 0.000 1.330 218 G CA -0.514 44.575 45.100 -0.018 0.000 0.789 218 G HN 0.697 nan 8.290 nan 0.000 0.487 219 M N 1.207 120.965 119.600 0.262 0.000 2.692 219 M HA 0.339 4.805 4.480 -0.023 0.000 0.372 219 M C 0.342 176.864 176.300 0.369 0.000 1.192 219 M CA -0.261 55.222 55.300 0.305 0.000 0.928 219 M CB 0.824 33.661 32.600 0.394 0.000 1.366 219 M HN 0.589 nan 8.290 nan 0.000 0.517 220 S N -2.475 113.446 115.700 0.368 0.000 2.752 220 S HA 0.730 5.186 4.470 -0.023 0.000 0.284 220 S C 0.377 175.071 174.600 0.156 0.000 1.189 220 S CA 0.219 58.568 58.200 0.248 0.000 0.835 220 S CB 2.209 65.560 63.200 0.251 0.000 1.192 220 S HN 0.240 nan 8.310 nan 0.000 0.506 221 T N -0.450 114.112 114.554 0.013 0.000 12.408 221 T HA -0.240 4.097 4.350 -0.023 0.000 0.400 221 T C 1.250 175.907 174.700 -0.073 0.000 1.578 221 T CA 1.206 63.260 62.100 -0.078 0.000 2.574 221 T CB -2.001 66.716 68.868 -0.252 0.000 2.652 221 T HN 0.910 nan 8.240 nan 0.000 0.671 222 V N 2.804 122.686 119.914 -0.054 0.000 2.332 222 V HA -0.133 3.974 4.120 -0.023 0.000 0.248 222 V C -0.348 175.640 176.094 -0.176 0.000 1.055 222 V CA 2.728 64.905 62.300 -0.205 0.000 1.038 222 V CB -1.394 30.247 31.823 -0.304 0.000 0.651 222 V HN 0.425 nan 8.190 nan 0.000 0.450 223 P HA -0.137 nan 4.420 nan 0.000 0.215 223 P C 1.539 178.791 177.300 -0.081 0.000 1.157 223 P CA 1.334 64.383 63.100 -0.084 0.000 0.868 223 P CB 0.014 31.676 31.700 -0.062 0.000 0.788 224 E N -0.729 119.423 120.200 -0.079 0.000 2.085 224 E HA -0.129 4.207 4.350 -0.023 0.000 0.194 224 E C 1.996 178.556 176.600 -0.067 0.000 0.994 224 E CA 1.038 57.392 56.400 -0.076 0.000 0.801 224 E CB -1.007 28.653 29.700 -0.067 0.000 0.743 224 E HN -0.002 nan 8.360 nan 0.000 0.453 225 V N 0.871 120.747 119.914 -0.063 0.000 2.343 225 V HA -0.253 3.854 4.120 -0.023 0.000 0.247 225 V C 2.135 178.198 176.094 -0.052 0.000 1.051 225 V CA 1.578 63.838 62.300 -0.066 0.000 1.036 225 V CB -0.389 31.412 31.823 -0.037 0.000 0.654 225 V HN 0.269 nan 8.190 nan 0.000 0.451 226 I N -0.357 120.196 120.570 -0.029 0.000 2.127 226 I HA -0.228 3.928 4.170 -0.023 0.000 0.241 226 I C 2.369 178.472 176.117 -0.024 0.000 1.075 226 I CA 1.416 62.712 61.300 -0.007 0.000 1.334 226 I CB -0.471 37.518 38.000 -0.019 0.000 1.040 226 I HN 0.135 nan 8.210 nan 0.000 0.405 227 V N 0.967 120.844 119.914 -0.062 0.000 2.407 227 V HA -0.284 3.822 4.120 -0.023 0.000 0.248 227 V C 2.679 178.735 176.094 -0.064 0.000 1.055 227 V CA 1.881 64.131 62.300 -0.082 0.000 1.049 227 V CB -1.028 30.709 31.823 -0.144 0.000 0.662 227 V HN 0.499 nan 8.190 nan 0.000 0.455 228 A N 0.000 122.782 122.820 -0.063 0.000 1.877 228 A HA -0.197 4.109 4.320 -0.023 0.000 0.216 228 A C 2.357 179.911 177.584 -0.049 0.000 1.186 228 A CA 1.516 53.522 52.037 -0.052 0.000 0.620 228 A CB -0.449 18.528 19.000 -0.039 0.000 0.822 228 A HN 0.385 nan 8.150 nan 0.000 0.443 229 R N -0.757 119.718 120.500 -0.041 0.000 2.096 229 R HA -0.121 4.205 4.340 -0.023 0.000 0.235 229 R C 2.122 178.420 176.300 -0.003 0.000 1.127 229 R CA 1.517 57.596 56.100 -0.034 0.000 0.968 229 R CB -1.245 29.031 30.300 -0.041 0.000 0.861 229 R HN 0.870 nan 8.270 nan 0.000 0.440 230 H N -0.432 118.588 119.070 -0.082 0.000 2.387 230 H HA -0.097 4.445 4.556 -0.023 0.000 0.299 230 H C 1.216 176.486 175.328 -0.096 0.000 1.099 230 H CA 1.509 57.512 56.048 -0.076 0.000 1.315 230 H CB 0.255 29.963 29.762 -0.088 0.000 1.380 230 H HN 0.121 nan 8.280 nan 0.000 0.513 231 C N 0.368 119.556 119.300 -0.188 0.000 2.522 231 C HA 0.155 4.602 4.460 -0.023 0.000 0.271 231 C C 1.904 176.740 174.990 -0.258 0.000 1.425 231 C CA 0.867 59.675 59.018 -0.350 0.000 1.751 231 C CB -0.832 26.676 27.740 -0.387 0.000 1.775 231 C HN 0.904 nan 8.230 nan 0.000 0.557 232 G N 0.124 108.847 108.800 -0.127 0.000 2.159 232 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.256 232 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.256 232 G C -0.091 174.806 174.900 -0.005 0.000 0.977 232 G CA -0.114 44.954 45.100 -0.053 0.000 0.652 232 G HN 0.384 nan 8.290 nan 0.000 0.531 233 L N 0.734 121.955 121.223 -0.003 0.000 2.490 233 L HA 0.313 4.639 4.340 -0.023 0.000 0.274 233 L C 1.394 178.274 176.870 0.016 0.000 1.201 233 L CA 0.157 55.017 54.840 0.034 0.000 0.869 233 L CB 0.509 42.594 42.059 0.044 0.000 1.123 233 L HN 0.354 nan 8.230 nan 0.000 0.484 234 R N 2.312 122.834 120.500 0.038 0.000 2.491 234 R HA 0.443 4.770 4.340 -0.023 0.000 0.283 234 R C -1.364 174.980 176.300 0.073 0.000 1.072 234 R CA -0.293 55.833 56.100 0.044 0.000 1.048 234 R CB 0.611 30.945 30.300 0.058 0.000 0.983 234 R HN 0.441 nan 8.270 nan 0.000 0.450 235 V N 6.519 126.469 119.914 0.060 0.000 2.588 235 V HA 0.529 4.635 4.120 -0.023 0.000 0.304 235 V C -0.688 175.542 176.094 0.226 0.000 1.042 235 V CA -0.642 61.695 62.300 0.062 0.000 0.877 235 V CB 1.403 33.155 31.823 -0.118 0.000 0.996 235 V HN 0.758 nan 8.190 nan 0.000 0.425 236 F N 1.843 121.771 119.950 -0.036 0.000 2.626 236 F HA 1.040 5.553 4.527 -0.023 0.000 0.311 236 F C -0.028 175.673 175.800 -0.165 0.000 1.088 236 F CA -0.571 57.393 58.000 -0.060 0.000 0.949 236 F CB 2.209 41.135 39.000 -0.124 0.000 1.322 236 F HN 0.755 nan 8.300 nan 0.000 0.461 237 G N 0.727 109.267 108.800 -0.433 0.000 2.623 237 G HA2 0.669 4.616 3.960 -0.023 0.000 0.290 237 G HA3 0.669 4.616 3.960 -0.023 0.000 0.290 237 G C -2.523 171.867 174.900 -0.850 0.000 1.437 237 G CA -0.999 43.763 45.100 -0.563 0.000 0.798 237 G HN 0.654 nan 8.290 nan 0.000 0.488 238 F N -0.265 119.627 119.950 -0.096 0.000 2.591 238 F HA 0.663 5.175 4.527 -0.024 0.000 0.309 238 F C 0.218 175.974 175.800 -0.073 0.000 1.098 238 F CA -0.821 57.143 58.000 -0.059 0.000 0.937 238 F CB 2.839 41.837 39.000 -0.004 0.000 1.250 238 F HN 0.340 nan 8.300 nan 0.000 0.447 239 S N 2.524 118.303 115.700 0.131 0.000 2.449 239 S HA 0.551 5.008 4.470 -0.023 0.000 0.310 239 S C -1.089 173.566 174.600 0.091 0.000 1.096 239 S CA -0.501 57.758 58.200 0.099 0.000 1.095 239 S CB 1.390 64.671 63.200 0.135 0.000 1.007 239 S HN 0.508 nan 8.310 nan 0.000 0.474 240 L N 5.116 126.389 121.223 0.083 0.000 2.281 240 L HA 0.427 4.753 4.340 -0.023 0.000 0.285 240 L C -0.683 176.221 176.870 0.055 0.000 1.074 240 L CA -0.213 54.658 54.840 0.052 0.000 0.817 240 L CB 0.205 42.296 42.059 0.054 0.000 1.168 240 L HN 0.480 nan 8.230 nan 0.000 0.434 241 I N 5.600 126.187 120.570 0.029 0.000 2.389 241 I HA 0.066 4.222 4.170 -0.023 0.000 0.295 241 I C 1.467 177.612 176.117 0.047 0.000 1.117 241 I CA 0.250 61.580 61.300 0.050 0.000 1.317 241 I CB 0.015 38.043 38.000 0.047 0.000 1.431 241 I HN 0.802 nan 8.210 nan 0.000 0.521 242 T N 1.164 115.749 114.554 0.052 0.000 3.051 242 T HA 0.078 4.414 4.350 -0.023 0.000 0.255 242 T C 0.416 175.146 174.700 0.049 0.000 1.085 242 T CA 0.013 62.145 62.100 0.053 0.000 1.109 242 T CB 0.178 69.088 68.868 0.069 0.000 0.921 242 T HN 0.655 nan 8.240 nan 0.000 0.488 243 D N -0.223 120.198 120.400 0.035 0.000 2.654 243 D HA 0.240 4.866 4.640 -0.023 0.000 0.231 243 D C -1.647 174.659 176.300 0.011 0.000 1.239 243 D CA -0.819 53.197 54.000 0.027 0.000 0.790 243 D CB 1.763 42.585 40.800 0.036 0.000 1.480 243 D HN 0.026 nan 8.370 nan 0.000 0.442 244 K N 0.887 121.295 120.400 0.013 0.000 2.276 244 K HA 0.393 4.699 4.320 -0.023 0.000 0.285 244 K C -0.184 176.398 176.600 -0.031 0.000 1.062 244 K CA -0.727 55.560 56.287 0.000 0.000 0.918 244 K CB 1.932 34.439 32.500 0.011 0.000 1.055 244 K HN 0.218 nan 8.250 nan 0.000 0.477 245 V N 4.904 124.780 119.914 -0.063 0.000 2.572 245 V HA -0.013 4.093 4.120 -0.023 0.000 0.291 245 V C 0.661 176.710 176.094 -0.074 0.000 1.039 245 V CA -0.429 61.818 62.300 -0.090 0.000 1.055 245 V CB 0.266 32.015 31.823 -0.123 0.000 0.969 245 V HN 0.597 nan 8.190 nan 0.000 0.482 246 I N 6.944 127.475 120.570 -0.065 0.000 2.581 246 I HA 0.012 4.168 4.170 -0.023 0.000 0.285 246 I C 0.950 176.996 176.117 -0.118 0.000 1.129 246 I CA 0.668 61.923 61.300 -0.075 0.000 1.397 246 I CB 0.379 38.344 38.000 -0.058 0.000 1.399 246 I HN 0.833 nan 8.210 nan 0.000 0.537 247 M N 3.606 123.131 119.600 -0.125 0.000 2.333 247 M HA 0.310 4.777 4.480 -0.023 0.000 0.257 247 M C -0.807 175.370 176.300 -0.205 0.000 1.078 247 M CA -0.196 55.014 55.300 -0.150 0.000 1.005 247 M CB 0.208 32.742 32.600 -0.109 0.000 1.444 247 M HN 0.490 nan 8.290 nan 0.000 0.496 248 D N -1.448 118.808 120.400 -0.240 0.000 2.596 248 D HA 0.216 4.843 4.640 -0.023 0.000 0.262 248 D C -0.529 175.573 176.300 -0.330 0.000 1.210 248 D CA -0.752 53.078 54.000 -0.283 0.000 0.873 248 D CB 0.344 41.083 40.800 -0.102 0.000 1.408 248 D HN 0.086 nan 8.370 nan 0.000 0.441 249 Y N -0.029 120.270 120.300 -0.001 0.000 2.529 249 Y HA 0.081 4.617 4.550 -0.023 0.000 0.290 249 Y C 1.721 177.622 175.900 0.002 0.000 1.177 249 Y CA 0.077 58.178 58.100 0.001 0.000 1.305 249 Y CB -0.144 38.316 38.460 0.001 0.000 1.047 249 Y HN 0.327 nan 8.280 nan 0.000 0.522 250 E N 0.424 120.679 120.200 0.090 0.000 2.136 250 E HA -0.191 4.146 4.350 -0.023 0.000 0.202 250 E C 1.109 177.739 176.600 0.049 0.000 1.019 250 E CA 1.087 57.522 56.400 0.057 0.000 0.819 250 E CB -0.873 28.843 29.700 0.027 0.000 0.739 250 E HN 0.307 nan 8.360 nan 0.000 0.458 261 L N 1.301 122.536 121.223 0.020 0.000 2.291 261 L HA 0.209 4.535 4.340 -0.023 0.000 0.214 261 L C 2.196 179.077 176.870 0.018 0.000 1.120 261 L CA 2.047 56.899 54.840 0.020 0.000 0.799 261 L CB 0.022 42.091 42.059 0.018 0.000 0.925 261 L HN 0.381 nan 8.230 nan 0.000 0.446 262 A N -0.862 121.967 122.820 0.015 0.000 2.044 262 A HA 0.224 4.530 4.320 -0.023 0.000 0.213 262 A C 2.332 179.924 177.584 0.013 0.000 1.169 262 A CA 0.798 52.843 52.037 0.013 0.000 0.724 262 A CB -0.510 18.496 19.000 0.010 0.000 0.840 262 A HN 0.457 nan 8.150 nan 0.000 0.463 263 A N -0.269 122.560 122.820 0.015 0.000 1.968 263 A HA 0.202 4.508 4.320 -0.023 0.000 0.217 263 A C 2.237 179.832 177.584 0.018 0.000 1.169 263 A CA 1.635 53.681 52.037 0.015 0.000 0.638 263 A CB -1.035 17.975 19.000 0.016 0.000 0.812 263 A HN 0.641 nan 8.150 nan 0.000 0.446 264 G N -0.583 108.230 108.800 0.022 0.000 2.448 264 G HA2 -0.127 3.819 3.960 -0.023 0.000 0.218 264 G HA3 -0.127 3.819 3.960 -0.023 0.000 0.218 264 G C 1.620 176.535 174.900 0.026 0.000 1.135 264 G CA 0.847 45.963 45.100 0.027 0.000 0.784 264 G HN 0.534 nan 8.290 nan 0.000 0.543 265 K N -0.100 120.313 120.400 0.021 0.000 2.103 265 K HA -0.019 4.287 4.320 -0.023 0.000 0.204 265 K C 2.668 179.278 176.600 0.016 0.000 1.052 265 K CA 0.911 57.209 56.287 0.019 0.000 0.945 265 K CB -0.091 32.418 32.500 0.015 0.000 0.722 265 K HN 0.316 nan 8.250 nan 0.000 0.443 266 Q N -0.045 119.763 119.800 0.013 0.000 2.084 266 Q HA -0.116 4.211 4.340 -0.023 0.000 0.202 266 Q C 2.099 178.107 176.000 0.014 0.000 0.978 266 Q CA 1.418 57.227 55.803 0.010 0.000 0.844 266 Q CB -0.085 28.656 28.738 0.006 0.000 0.898 266 Q HN 0.303 nan 8.270 nan 0.000 0.426 267 A N 0.911 123.742 122.820 0.019 0.000 1.930 267 A HA -0.054 4.252 4.320 -0.023 0.000 0.217 267 A C 2.250 179.851 177.584 0.028 0.000 1.175 267 A CA 1.400 53.452 52.037 0.025 0.000 0.627 267 A CB -0.595 18.421 19.000 0.026 0.000 0.815 267 A HN 0.385 nan 8.150 nan 0.000 0.443 268 A N -0.747 122.090 122.820 0.027 0.000 1.873 268 A HA -0.204 4.102 4.320 -0.023 0.000 0.215 268 A C 2.128 179.727 177.584 0.025 0.000 1.186 268 A CA 1.606 53.660 52.037 0.029 0.000 0.616 268 A CB -0.646 18.372 19.000 0.029 0.000 0.823 268 A HN 0.600 nan 8.150 nan 0.000 0.442 269 Q N -0.637 119.175 119.800 0.021 0.000 2.096 269 Q HA -0.294 4.032 4.340 -0.023 0.000 0.208 269 Q C 2.196 178.210 176.000 0.023 0.000 0.993 269 Q CA 2.224 58.037 55.803 0.017 0.000 0.862 269 Q CB -0.225 28.520 28.738 0.011 0.000 0.915 269 Q HN 0.714 nan 8.270 nan 0.000 0.416 270 K N 0.776 121.190 120.400 0.024 0.000 2.103 270 K HA -0.162 4.144 4.320 -0.023 0.000 0.207 270 K C 1.875 178.519 176.600 0.072 0.000 1.048 270 K CA 1.059 57.365 56.287 0.032 0.000 0.930 270 K CB -0.278 32.238 32.500 0.026 0.000 0.716 270 K HN 0.202 nan 8.250 nan 0.000 0.444 271 L N 0.624 121.882 121.223 0.057 0.000 2.044 271 L HA -0.156 4.171 4.340 -0.023 0.000 0.205 271 L C 2.059 178.947 176.870 0.029 0.000 1.075 271 L CA 1.619 56.487 54.840 0.045 0.000 0.747 271 L CB -0.260 41.807 42.059 0.013 0.000 0.903 271 L HN 0.360 nan 8.230 nan 0.000 0.435 272 E N -0.326 119.887 120.200 0.023 0.000 2.085 272 E HA -0.312 4.025 4.350 -0.023 0.000 0.194 272 E C 2.087 178.703 176.600 0.028 0.000 0.994 272 E CA 1.738 58.145 56.400 0.012 0.000 0.801 272 E CB -0.116 29.590 29.700 0.011 0.000 0.743 272 E HN 0.678 nan 8.360 nan 0.000 0.453 273 Q N 0.054 119.885 119.800 0.052 0.000 2.172 273 Q HA -0.153 4.173 4.340 -0.023 0.000 0.200 273 Q C 2.033 178.115 176.000 0.136 0.000 0.964 273 Q CA 0.942 56.786 55.803 0.068 0.000 0.855 273 Q CB -0.336 28.430 28.738 0.046 0.000 0.918 273 Q HN 0.238 nan 8.270 nan 0.000 0.444 274 F N 2.233 122.157 119.950 -0.042 0.000 2.146 274 F HA -0.077 4.436 4.527 -0.022 0.000 0.298 274 F C 2.079 177.848 175.800 -0.052 0.000 1.096 274 F CA 0.487 58.464 58.000 -0.039 0.000 1.275 274 F CB -0.390 38.576 39.000 -0.057 0.000 1.008 274 F HN -0.136 nan 8.300 nan 0.000 0.480 275 V N 0.388 120.203 119.914 -0.165 0.000 2.392 275 V HA -0.313 3.793 4.120 -0.023 0.000 0.249 275 V C 2.675 178.737 176.094 -0.054 0.000 1.059 275 V CA 2.120 64.321 62.300 -0.165 0.000 1.051 275 V CB -1.234 30.524 31.823 -0.109 0.000 0.658 275 V HN 0.565 nan 8.190 nan 0.000 0.455 276 S N -0.163 115.531 115.700 -0.011 0.000 2.387 276 S HA -0.093 4.363 4.470 -0.023 0.000 0.226 276 S C 1.932 176.550 174.600 0.030 0.000 1.026 276 S CA 1.360 59.570 58.200 0.016 0.000 0.972 276 S CB -0.574 62.639 63.200 0.023 0.000 0.814 276 S HN 0.519 nan 8.310 nan 0.000 0.477 277 I N 1.442 122.038 120.570 0.043 0.000 2.226 277 I HA -0.094 4.062 4.170 -0.023 0.000 0.245 277 I C 2.253 178.393 176.117 0.038 0.000 1.100 277 I CA 1.159 62.497 61.300 0.063 0.000 1.374 277 I CB -0.325 37.757 38.000 0.136 0.000 1.057 277 I HN 0.261 nan 8.210 nan 0.000 0.413 278 L N -0.333 120.881 121.223 -0.014 0.000 2.376 278 L HA -0.126 4.200 4.340 -0.023 0.000 0.219 278 L C 2.447 179.357 176.870 0.067 0.000 1.133 278 L CA 0.176 55.016 54.840 0.000 0.000 0.816 278 L CB -0.338 41.699 42.059 -0.035 0.000 0.933 278 L HN 0.278 nan 8.230 nan 0.000 0.449 279 M N -0.152 119.491 119.600 0.072 0.000 2.143 279 M HA -0.261 4.205 4.480 -0.023 0.000 0.258 279 M C 2.487 178.823 176.300 0.061 0.000 1.071 279 M CA 2.071 57.417 55.300 0.078 0.000 1.088 279 M CB -1.253 31.383 32.600 0.061 0.000 1.360 279 M HN 0.332 nan 8.290 nan 0.000 0.404 280 A N -1.506 121.343 122.820 0.048 0.000 2.067 280 A HA -0.034 4.272 4.320 -0.023 0.000 0.219 280 A C 2.350 179.949 177.584 0.026 0.000 1.158 280 A CA 1.654 53.715 52.037 0.039 0.000 0.661 280 A CB -0.448 18.575 19.000 0.038 0.000 0.801 280 A HN 0.476 nan 8.150 nan 0.000 0.452 281 S N -0.785 114.924 115.700 0.014 0.000 2.540 281 S HA 0.313 4.769 4.470 -0.023 0.000 0.218 281 S C 0.469 175.040 174.600 -0.048 0.000 0.977 281 S CA -0.429 57.761 58.200 -0.016 0.000 0.918 281 S CB -0.210 62.973 63.200 -0.027 0.000 0.806 281 S HN 0.471 nan 8.310 nan 0.000 0.496 282 I N 3.428 123.985 120.570 -0.022 0.000 2.588 282 I HA 0.152 4.308 4.170 -0.023 0.000 0.283 282 I C -2.197 173.916 176.117 -0.007 0.000 1.119 282 I CA -2.165 59.121 61.300 -0.024 0.000 1.419 282 I CB 0.435 38.467 38.000 0.054 0.000 1.394 282 I HN -0.029 nan 8.210 nan 0.000 0.562 283 P HA 0.121 nan 4.420 nan 0.000 0.269 283 P C -0.887 176.422 177.300 0.015 0.000 1.217 283 P CA -0.127 62.971 63.100 -0.003 0.000 0.783 283 P CB 0.579 32.275 31.700 -0.008 0.000 0.898 284 L N 3.207 124.441 121.223 0.018 0.000 2.404 284 L HA 0.433 4.759 4.340 -0.023 0.000 0.272 284 L C -1.868 175.016 176.870 0.023 0.000 0.980 284 L CA -1.593 53.262 54.840 0.026 0.000 0.836 284 L CB 1.716 43.793 42.059 0.029 0.000 1.238 284 L HN 0.460 nan 8.230 nan 0.000 0.408 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.114 63.100 0.023 0.000 0.800 285 P CB 0.000 31.714 31.700 0.024 0.000 0.726