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 3bua_1_A DATA FIRST_RESID 44 DATA SEQUENCE GEARLEEAVN RWVLKFYFHE ALRAFRGSRY GDFRQIRDIM QALLVRPLGK DATA SEQUENCE EHTVSRLLRV MQCLSRIEEG ENLDCSFDME AELTPLESAI NVLEMIKTEF DATA SEQUENCE TLTEAVVESS RKLVKEAAVI ICIKNKEFEK ASKILKKHMS KDPTTQKLRN DATA SEQUENCE DLLNIIREKN LAHPVIQNFS YETFQQKMLR FLESHLDDAE PYLLTMAKKA DATA SEQUENCE LK 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 44 G C 0.000 174.885 174.900 -0.026 0.000 0.946 44 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 45 E N 1.168 121.356 120.200 -0.020 0.000 2.333 45 E HA -0.078 4.273 4.350 0.002 0.000 0.200 45 E C 2.408 178.991 176.600 -0.029 0.000 1.010 45 E CA 1.112 57.500 56.400 -0.020 0.000 0.841 45 E CB 0.004 29.697 29.700 -0.013 0.000 0.757 45 E HN 0.404 nan 8.360 nan 0.000 0.508 46 A N 1.138 123.941 122.820 -0.029 0.000 1.943 46 A HA 0.019 4.340 4.320 0.002 0.000 0.213 46 A C 2.069 179.623 177.584 -0.049 0.000 1.181 46 A CA 0.390 52.406 52.037 -0.034 0.000 0.653 46 A CB -0.035 18.950 19.000 -0.026 0.000 0.833 46 A HN -0.018 nan 8.150 nan 0.000 0.451 47 R N -0.544 119.926 120.500 -0.051 0.000 2.280 47 R HA 0.193 4.534 4.340 0.002 0.000 0.207 47 R C 1.575 177.816 176.300 -0.099 0.000 1.043 47 R CA 0.426 56.486 56.100 -0.067 0.000 1.006 47 R CB -0.278 29.990 30.300 -0.053 0.000 0.885 47 R HN 0.513 nan 8.270 nan 0.000 0.467 48 L N -0.540 120.629 121.223 -0.090 0.000 2.162 48 L HA -0.040 4.301 4.340 0.002 0.000 0.205 48 L C 2.332 179.111 176.870 -0.151 0.000 1.086 48 L CA 1.040 55.810 54.840 -0.116 0.000 0.778 48 L CB -0.221 41.797 42.059 -0.067 0.000 0.928 48 L HN 0.238 nan 8.230 nan 0.000 0.446 49 E N 0.499 120.636 120.200 -0.105 0.000 2.047 49 E HA -0.236 4.115 4.350 0.002 0.000 0.191 49 E C 1.914 178.433 176.600 -0.134 0.000 0.987 49 E CA 1.151 57.493 56.400 -0.096 0.000 0.799 49 E CB 0.123 29.790 29.700 -0.054 0.000 0.752 49 E HN 0.448 nan 8.360 nan 0.000 0.449 50 E N 0.157 120.279 120.200 -0.130 0.000 2.086 50 E HA -0.259 4.092 4.350 0.002 0.000 0.200 50 E C 2.020 178.480 176.600 -0.233 0.000 1.012 50 E CA 1.173 57.489 56.400 -0.140 0.000 0.812 50 E CB -0.192 29.440 29.700 -0.114 0.000 0.743 50 E HN 0.342 nan 8.360 nan 0.000 0.453 51 A N 0.729 123.342 122.820 -0.345 0.000 1.930 51 A HA -0.123 4.198 4.320 0.002 0.000 0.217 51 A C 2.453 179.435 177.584 -1.004 0.000 1.175 51 A CA 1.172 52.828 52.037 -0.636 0.000 0.627 51 A CB -0.359 18.240 19.000 -0.667 0.000 0.815 51 A HN 0.125 nan 8.150 nan 0.000 0.443 52 V N 0.667 120.186 119.914 -0.659 0.000 2.488 52 V HA -0.169 3.952 4.120 0.002 0.000 0.246 52 V C 2.083 178.122 176.094 -0.092 0.000 1.046 52 V CA 1.725 63.801 62.300 -0.373 0.000 1.053 52 V CB -0.960 30.798 31.823 -0.109 0.000 0.679 52 V HN 0.496 nan 8.190 nan 0.000 0.458 53 N N 0.462 119.101 118.700 -0.102 0.000 2.223 53 N HA -0.135 4.606 4.740 0.002 0.000 0.185 53 N C 1.976 177.502 175.510 0.026 0.000 1.016 53 N CA 1.249 54.297 53.050 -0.004 0.000 0.863 53 N CB -0.303 38.169 38.487 -0.026 0.000 0.983 53 N HN 0.454 nan 8.380 nan 0.000 0.429 54 R N -0.504 119.958 120.500 -0.063 0.000 2.062 54 R HA -0.052 4.289 4.340 0.002 0.000 0.229 54 R C 1.929 178.344 176.300 0.191 0.000 1.128 54 R CA 0.967 57.069 56.100 0.002 0.000 0.960 54 R CB -0.107 30.135 30.300 -0.096 0.000 0.855 54 R HN 0.271 nan 8.270 nan 0.000 0.432 55 W N 0.090 121.450 121.300 0.100 0.000 2.355 55 W HA -0.126 4.534 4.660 0.001 0.000 0.309 55 W C 2.035 178.657 176.519 0.171 0.000 1.206 55 W CA 0.460 57.891 57.345 0.143 0.000 1.284 55 W CB -1.135 28.421 29.460 0.160 0.000 1.145 55 W HN -0.072 nan 8.180 nan 0.000 0.502 56 V N 0.364 120.522 119.914 0.408 0.000 2.343 56 V HA -0.282 3.839 4.120 0.002 0.000 0.247 56 V C 2.274 178.649 176.094 0.469 0.000 1.051 56 V CA 1.631 64.168 62.300 0.395 0.000 1.036 56 V CB -1.264 30.770 31.823 0.353 0.000 0.654 56 V HN 0.027 nan 8.190 nan 0.000 0.451 57 L N 0.251 121.677 121.223 0.338 0.000 1.994 57 L HA -0.171 4.170 4.340 0.002 0.000 0.208 57 L C 2.497 179.558 176.870 0.318 0.000 1.071 57 L CA 1.987 57.002 54.840 0.292 0.000 0.745 57 L CB -0.733 41.423 42.059 0.161 0.000 0.892 57 L HN 0.253 nan 8.230 nan 0.000 0.431 58 K N -1.357 119.217 120.400 0.290 0.000 2.057 58 K HA -0.231 4.090 4.320 0.002 0.000 0.207 58 K C 2.168 178.963 176.600 0.326 0.000 1.049 58 K CA 1.816 58.280 56.287 0.295 0.000 0.931 58 K CB -0.647 32.007 32.500 0.256 0.000 0.714 58 K HN 0.298 nan 8.250 nan 0.000 0.440 59 F N 1.125 121.169 119.950 0.157 0.000 2.102 59 F HA -0.236 4.292 4.527 0.002 0.000 0.298 59 F C 1.938 177.761 175.800 0.039 0.000 1.105 59 F CA 1.411 59.426 58.000 0.025 0.000 1.239 59 F CB -0.509 38.399 39.000 -0.154 0.000 0.991 59 F HN -0.039 nan 8.300 nan 0.000 0.474 60 Y N -1.351 119.000 120.300 0.085 0.000 2.352 60 Y HA -0.208 4.343 4.550 0.001 0.000 0.292 60 Y C 2.240 178.133 175.900 -0.011 0.000 1.136 60 Y CA 1.238 59.310 58.100 -0.046 0.000 1.227 60 Y CB -0.576 37.969 38.460 0.140 0.000 0.991 60 Y HN 0.252 nan 8.280 nan 0.000 0.545 61 F N 0.069 120.080 119.950 0.101 0.000 2.186 61 F HA -0.228 4.300 4.527 0.001 0.000 0.299 61 F C 2.710 178.527 175.800 0.028 0.000 1.090 61 F CA 1.784 59.828 58.000 0.073 0.000 1.307 61 F CB -0.705 38.351 39.000 0.093 0.000 1.019 61 F HN 0.179 nan 8.300 nan 0.000 0.489 62 H N 0.288 119.250 119.070 -0.180 0.000 2.321 62 H HA -0.112 4.445 4.556 0.001 0.000 0.300 62 H C 1.750 176.892 175.328 -0.309 0.000 1.087 62 H CA 1.856 57.726 56.048 -0.296 0.000 1.319 62 H CB -0.112 29.526 29.762 -0.205 0.000 1.379 62 H HN 0.237 nan 8.280 nan 0.000 0.501 63 E N 0.709 120.626 120.200 -0.472 0.000 2.204 63 E HA -0.088 4.263 4.350 0.002 0.000 0.195 63 E C 2.309 178.775 176.600 -0.223 0.000 0.990 63 E CA 0.807 56.966 56.400 -0.402 0.000 0.821 63 E CB -0.289 29.216 29.700 -0.324 0.000 0.750 63 E HN 0.591 nan 8.360 nan 0.000 0.477 64 A N 1.095 123.819 122.820 -0.160 0.000 1.898 64 A HA -0.098 4.223 4.320 0.002 0.000 0.216 64 A C 2.355 179.987 177.584 0.080 0.000 1.181 64 A CA 0.865 52.908 52.037 0.011 0.000 0.620 64 A CB -0.602 18.385 19.000 -0.022 0.000 0.819 64 A HN 0.170 nan 8.150 nan 0.000 0.442 65 L N -1.278 119.793 121.223 -0.253 0.000 2.093 65 L HA -0.135 4.206 4.340 0.002 0.000 0.208 65 L C 2.780 179.553 176.870 -0.162 0.000 1.085 65 L CA 1.573 56.261 54.840 -0.253 0.000 0.755 65 L CB -0.458 41.314 42.059 -0.478 0.000 0.904 65 L HN 0.419 nan 8.230 nan 0.000 0.435 66 R N 0.256 120.580 120.500 -0.294 0.000 2.081 66 R HA -0.162 4.179 4.340 0.002 0.000 0.235 66 R C 2.366 178.598 176.300 -0.114 0.000 1.131 66 R CA 1.467 57.421 56.100 -0.244 0.000 0.960 66 R CB -0.209 29.868 30.300 -0.371 0.000 0.856 66 R HN 0.343 nan 8.270 nan 0.000 0.436 67 A N -0.064 122.723 122.820 -0.055 0.000 1.898 67 A HA -0.163 4.158 4.320 0.002 0.000 0.216 67 A C 1.997 179.541 177.584 -0.067 0.000 1.181 67 A CA 1.082 53.104 52.037 -0.025 0.000 0.620 67 A CB -0.709 18.333 19.000 0.070 0.000 0.819 67 A HN 0.471 nan 8.150 nan 0.000 0.442 68 F N 0.148 120.046 119.950 -0.088 0.000 2.102 68 F HA -0.135 4.393 4.527 0.001 0.000 0.298 68 F C 2.459 178.144 175.800 -0.191 0.000 1.105 68 F CA 1.934 59.831 58.000 -0.173 0.000 1.239 68 F CB -0.104 38.786 39.000 -0.183 0.000 0.991 68 F HN 0.152 nan 8.300 nan 0.000 0.474 69 R N -0.105 120.458 120.500 0.105 0.000 2.105 69 R HA -0.128 4.213 4.340 0.002 0.000 0.239 69 R C 2.007 178.259 176.300 -0.079 0.000 1.135 69 R CA 1.403 57.516 56.100 0.022 0.000 0.967 69 R CB -0.834 29.452 30.300 -0.023 0.000 0.861 69 R HN 0.401 nan 8.270 nan 0.000 0.442 70 G N -1.599 107.117 108.800 -0.140 0.000 3.141 70 G HA2 0.010 3.971 3.960 0.002 0.000 0.218 70 G HA3 0.010 3.971 3.960 0.002 0.000 0.218 70 G C 0.062 174.789 174.900 -0.288 0.000 1.170 70 G CA 0.353 45.352 45.100 -0.168 0.000 0.769 70 G HN 0.252 nan 8.290 nan 0.000 0.546 71 S N -1.033 114.365 115.700 -0.503 0.000 3.672 71 S HA -0.166 4.305 4.470 0.002 0.000 0.319 71 S C 0.745 174.742 174.600 -1.005 0.000 1.151 71 S CA 0.521 58.144 58.200 -0.962 0.000 0.911 71 S CB -1.092 61.844 63.200 -0.439 0.000 0.939 71 S HN 0.687 nan 8.310 nan 0.000 0.524 72 R N 0.375 120.439 120.500 -0.727 0.000 3.436 72 R HA 0.284 4.625 4.340 0.002 0.000 0.247 72 R C 0.445 176.562 176.300 -0.304 0.000 1.434 72 R CA -0.289 55.580 56.100 -0.385 0.000 1.543 72 R CB -0.084 30.108 30.300 -0.179 0.000 1.289 72 R HN 0.506 nan 8.270 nan 0.000 0.664 73 Y N -0.407 119.855 120.300 -0.064 0.000 2.421 73 Y HA -0.109 4.442 4.550 0.001 0.000 0.292 73 Y C 2.341 178.323 175.900 0.136 0.000 1.136 73 Y CA 0.734 58.828 58.100 -0.009 0.000 1.255 73 Y CB 0.183 38.573 38.460 -0.116 0.000 0.991 73 Y HN 0.535 nan 8.280 nan 0.000 0.552 74 G N -0.093 108.818 108.800 0.185 0.000 2.394 74 G HA2 -0.193 3.768 3.960 0.002 0.000 0.215 74 G HA3 -0.193 3.768 3.960 0.002 0.000 0.215 74 G C 1.269 176.251 174.900 0.137 0.000 1.165 74 G CA 0.970 46.160 45.100 0.151 0.000 0.784 74 G HN 0.248 nan 8.290 nan 0.000 0.535 75 D N 0.278 120.743 120.400 0.108 0.000 2.117 75 D HA -0.128 4.513 4.640 0.002 0.000 0.197 75 D C 1.994 178.372 176.300 0.129 0.000 0.987 75 D CA 0.685 54.739 54.000 0.090 0.000 0.829 75 D CB -0.347 40.487 40.800 0.057 0.000 0.961 75 D HN 0.293 nan 8.370 nan 0.000 0.460 76 F N 1.870 121.860 119.950 0.068 0.000 2.069 76 F HA -0.191 4.337 4.527 0.002 0.000 0.298 76 F C 2.529 178.414 175.800 0.143 0.000 1.113 76 F CA 1.532 59.610 58.000 0.131 0.000 1.214 76 F CB -0.097 39.045 39.000 0.237 0.000 0.978 76 F HN -0.234 nan 8.300 nan 0.000 0.474 77 R N -0.065 120.571 120.500 0.226 0.000 2.105 77 R HA -0.188 4.153 4.340 0.002 0.000 0.239 77 R C 2.394 178.682 176.300 -0.020 0.000 1.135 77 R CA 1.974 58.139 56.100 0.110 0.000 0.967 77 R CB -0.342 30.086 30.300 0.213 0.000 0.861 77 R HN 0.473 nan 8.270 nan 0.000 0.442 78 Q N -0.251 119.550 119.800 0.002 0.000 2.079 78 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 78 Q C 2.035 177.983 176.000 -0.086 0.000 0.974 78 Q CA 1.354 57.143 55.803 -0.024 0.000 0.840 78 Q CB 0.041 28.783 28.738 0.007 0.000 0.898 78 Q HN 0.401 nan 8.270 nan 0.000 0.430 79 I N 0.136 120.640 120.570 -0.110 0.000 2.439 79 I HA -0.231 3.940 4.170 0.002 0.000 0.251 79 I C 2.563 178.562 176.117 -0.197 0.000 1.139 79 I CA 0.688 61.901 61.300 -0.145 0.000 1.438 79 I CB -0.246 37.718 38.000 -0.060 0.000 1.085 79 I HN 0.154 nan 8.210 nan 0.000 0.427 80 R N 1.224 121.555 120.500 -0.281 0.000 2.083 80 R HA -0.209 4.132 4.340 0.002 0.000 0.237 80 R C 1.671 177.903 176.300 -0.112 0.000 1.137 80 R CA 2.069 58.019 56.100 -0.250 0.000 0.951 80 R CB -0.220 29.888 30.300 -0.320 0.000 0.851 80 R HN 0.294 nan 8.270 nan 0.000 0.434 81 D N 0.466 120.810 120.400 -0.094 0.000 2.178 81 D HA -0.120 4.521 4.640 0.002 0.000 0.202 81 D C 1.978 178.229 176.300 -0.083 0.000 0.974 81 D CA 1.093 55.056 54.000 -0.062 0.000 0.841 81 D CB -0.098 40.675 40.800 -0.046 0.000 0.953 81 D HN 0.366 nan 8.370 nan 0.000 0.478 82 I N 0.521 121.007 120.570 -0.140 0.000 2.142 82 I HA -0.254 3.917 4.170 0.002 0.000 0.240 82 I C 2.521 178.558 176.117 -0.135 0.000 1.078 82 I CA 0.902 62.084 61.300 -0.197 0.000 1.343 82 I CB -0.236 37.506 38.000 -0.429 0.000 1.046 82 I HN -0.065 nan 8.210 nan 0.000 0.405 83 M N -0.151 119.386 119.600 -0.105 0.000 2.149 83 M HA -0.263 4.218 4.480 0.002 0.000 0.261 83 M C 2.399 178.699 176.300 0.000 0.000 1.064 83 M CA 1.762 57.055 55.300 -0.011 0.000 1.102 83 M CB -0.454 32.166 32.600 0.033 0.000 1.369 83 M HN 0.193 nan 8.290 nan 0.000 0.408 84 Q N 0.780 120.573 119.800 -0.011 0.000 2.050 84 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 84 Q C 1.979 177.978 176.000 -0.002 0.000 0.980 84 Q CA 2.372 58.178 55.803 0.004 0.000 0.840 84 Q CB -0.403 28.338 28.738 0.005 0.000 0.898 84 Q HN 0.475 nan 8.270 nan 0.000 0.424 85 A N 0.216 123.026 122.820 -0.017 0.000 1.972 85 A HA -0.134 4.187 4.320 0.002 0.000 0.219 85 A C 2.122 179.703 177.584 -0.005 0.000 1.169 85 A CA 1.283 53.312 52.037 -0.015 0.000 0.635 85 A CB -0.750 18.234 19.000 -0.027 0.000 0.810 85 A HN 0.501 nan 8.150 nan 0.000 0.446 86 L N -0.425 120.798 121.223 0.000 0.000 2.217 86 L HA -0.067 4.274 4.340 0.002 0.000 0.211 86 L C 2.121 179.002 176.870 0.018 0.000 1.107 86 L CA 0.737 55.587 54.840 0.018 0.000 0.783 86 L CB -0.242 41.842 42.059 0.041 0.000 0.919 86 L HN 0.423 nan 8.230 nan 0.000 0.442 87 L N -0.567 120.666 121.223 0.016 0.000 2.353 87 L HA -0.167 4.174 4.340 0.002 0.000 0.220 87 L C 2.393 179.269 176.870 0.010 0.000 1.133 87 L CA 0.823 55.672 54.840 0.015 0.000 0.798 87 L CB -0.687 41.383 42.059 0.019 0.000 0.922 87 L HN 0.276 nan 8.230 nan 0.000 0.445 88 V N -3.554 116.365 119.914 0.007 0.000 3.041 88 V HA 0.032 4.152 4.120 0.002 0.000 0.260 88 V C 1.448 177.543 176.094 0.002 0.000 1.105 88 V CA 0.437 62.739 62.300 0.004 0.000 1.125 88 V CB -0.642 31.183 31.823 0.002 0.000 0.730 88 V HN 0.212 nan 8.190 nan 0.000 0.479 89 R N 1.736 122.237 120.500 0.002 0.000 2.543 89 R HA 0.458 4.799 4.340 0.002 0.000 0.268 89 R C -2.524 173.771 176.300 -0.008 0.000 1.067 89 R CA -2.676 53.422 56.100 -0.003 0.000 1.142 89 R CB -0.576 29.724 30.300 -0.000 0.000 1.110 89 R HN 0.264 nan 8.270 nan 0.000 0.549 90 P HA 0.106 nan 4.420 nan 0.000 0.271 90 P C -0.021 177.259 177.300 -0.034 0.000 1.220 90 P CA 0.168 63.254 63.100 -0.023 0.000 0.768 90 P CB 0.638 32.322 31.700 -0.027 0.000 0.848 91 L N 1.548 122.750 121.223 -0.036 0.000 2.966 91 L HA 0.212 4.553 4.340 0.002 0.000 0.262 91 L C 1.867 178.698 176.870 -0.064 0.000 1.165 91 L CA 0.350 55.160 54.840 -0.050 0.000 0.978 91 L CB -0.105 41.931 42.059 -0.038 0.000 1.337 91 L HN 0.613 nan 8.230 nan 0.000 0.563 92 G N 1.881 110.652 108.800 -0.049 0.000 4.011 92 G HA2 -0.399 3.562 3.960 0.002 0.000 0.348 92 G HA3 -0.399 3.562 3.960 0.002 0.000 0.348 92 G C 0.497 175.375 174.900 -0.037 0.000 1.310 92 G CA 0.499 45.574 45.100 -0.043 0.000 1.056 92 G HN 0.385 nan 8.290 nan 0.000 0.728 93 K N 2.015 122.367 120.400 -0.080 0.000 2.127 93 K HA 0.363 4.684 4.320 0.002 0.000 0.261 93 K C 1.182 177.645 176.600 -0.227 0.000 1.129 93 K CA 0.051 56.246 56.287 -0.153 0.000 0.993 93 K CB 1.193 33.525 32.500 -0.280 0.000 1.410 93 K HN 0.527 nan 8.250 nan 0.000 0.380 94 E N 2.343 122.495 120.200 -0.080 0.000 2.021 94 E HA -0.260 4.091 4.350 0.002 0.000 0.200 94 E C 1.673 178.220 176.600 -0.089 0.000 1.015 94 E CA 1.621 57.993 56.400 -0.046 0.000 0.824 94 E CB -0.009 29.713 29.700 0.036 0.000 0.762 94 E HN 0.745 nan 8.360 nan 0.000 0.454 95 H N -0.560 118.494 119.070 -0.027 0.000 2.538 95 H HA -0.068 4.489 4.556 0.002 0.000 0.294 95 H C 1.364 176.663 175.328 -0.049 0.000 1.083 95 H CA 1.515 57.540 56.048 -0.038 0.000 1.233 95 H CB -0.566 29.174 29.762 -0.036 0.000 1.360 95 H HN 0.077 nan 8.280 nan 0.000 0.571 96 T N 0.686 114.953 114.554 -0.479 0.000 3.054 96 T HA 0.063 4.414 4.350 0.002 0.000 0.259 96 T C 2.087 176.687 174.700 -0.166 0.000 1.092 96 T CA 0.936 62.840 62.100 -0.326 0.000 1.121 96 T CB 0.078 68.728 68.868 -0.364 0.000 0.912 96 T HN 0.461 nan 8.240 nan 0.000 0.489 97 V N -0.131 119.697 119.914 -0.142 0.000 3.635 97 V HA 0.183 4.304 4.120 0.002 0.000 0.266 97 V C 2.506 178.536 176.094 -0.107 0.000 1.316 97 V CA 0.525 62.758 62.300 -0.113 0.000 1.060 97 V CB -0.366 31.409 31.823 -0.080 0.000 0.820 97 V HN 0.446 nan 8.190 nan 0.000 0.447 98 S N 2.062 117.719 115.700 -0.072 0.000 2.380 98 S HA -0.330 4.141 4.470 0.002 0.000 0.229 98 S C 2.156 176.755 174.600 -0.002 0.000 1.043 98 S CA 2.311 60.496 58.200 -0.025 0.000 1.038 98 S CB -0.527 62.675 63.200 0.005 0.000 0.872 98 S HN 0.663 nan 8.310 nan 0.000 0.456 99 R N 0.998 121.462 120.500 -0.060 0.000 2.066 99 R HA 0.087 4.428 4.340 0.002 0.000 0.232 99 R C 2.687 179.016 176.300 0.048 0.000 1.131 99 R CA 1.520 57.619 56.100 -0.001 0.000 0.955 99 R CB -0.765 29.335 30.300 -0.332 0.000 0.851 99 R HN 0.681 nan 8.270 nan 0.000 0.432 100 L N 0.043 121.137 121.223 -0.214 0.000 2.201 100 L HA -0.084 4.257 4.340 0.002 0.000 0.212 100 L C 1.842 178.389 176.870 -0.538 0.000 1.105 100 L CA 1.475 55.928 54.840 -0.646 0.000 0.775 100 L CB -0.415 41.003 42.059 -1.069 0.000 0.913 100 L HN 0.174 nan 8.230 nan 0.000 0.440 101 L N -0.136 120.940 121.223 -0.245 0.000 2.109 101 L HA -0.077 4.264 4.340 0.002 0.000 0.207 101 L C 3.034 179.898 176.870 -0.011 0.000 1.086 101 L CA 0.638 55.416 54.840 -0.104 0.000 0.760 101 L CB -0.495 41.535 42.059 -0.049 0.000 0.910 101 L HN 0.285 nan 8.230 nan 0.000 0.437 102 R N -0.319 120.199 120.500 0.029 0.000 2.092 102 R HA -0.061 4.280 4.340 0.002 0.000 0.231 102 R C 2.177 178.484 176.300 0.013 0.000 1.119 102 R CA 0.935 57.057 56.100 0.038 0.000 0.970 102 R CB -0.727 29.617 30.300 0.074 0.000 0.864 102 R HN 0.235 nan 8.270 nan 0.000 0.440 103 V N 1.158 121.100 119.914 0.046 0.000 2.453 103 V HA -0.212 3.909 4.120 0.002 0.000 0.247 103 V C 2.342 178.530 176.094 0.156 0.000 1.048 103 V CA 1.448 63.796 62.300 0.080 0.000 1.049 103 V CB -0.420 31.521 31.823 0.198 0.000 0.672 103 V HN 0.149 nan 8.190 nan 0.000 0.457 104 M N -0.103 119.628 119.600 0.218 0.000 2.117 104 M HA -0.191 4.290 4.480 0.002 0.000 0.262 104 M C 2.130 178.553 176.300 0.206 0.000 1.065 104 M CA 1.792 57.276 55.300 0.306 0.000 1.114 104 M CB -0.681 32.074 32.600 0.258 0.000 1.361 104 M HN 0.316 nan 8.290 nan 0.000 0.408 105 Q N -1.509 118.360 119.800 0.115 0.000 2.061 105 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 105 Q C 2.459 178.467 176.000 0.013 0.000 0.984 105 Q CA 1.976 57.823 55.803 0.073 0.000 0.846 105 Q CB -0.709 28.054 28.738 0.042 0.000 0.902 105 Q HN 0.677 nan 8.270 nan 0.000 0.421 106 C N 0.546 119.843 119.300 -0.005 0.000 2.413 106 C HA -0.134 4.327 4.460 0.002 0.000 0.276 106 C C 2.585 177.547 174.990 -0.046 0.000 1.236 106 C CA 0.698 59.689 59.018 -0.045 0.000 1.735 106 C CB -1.053 26.659 27.740 -0.046 0.000 2.031 106 C HN 0.475 nan 8.230 nan 0.000 0.474 107 L N 0.502 121.706 121.223 -0.032 0.000 2.083 107 L HA -0.134 4.207 4.340 0.002 0.000 0.209 107 L C 2.733 179.684 176.870 0.134 0.000 1.083 107 L CA 1.839 56.603 54.840 -0.127 0.000 0.752 107 L CB -0.598 41.322 42.059 -0.231 0.000 0.899 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 S N -0.414 115.480 115.700 0.324 0.000 2.383 108 S HA -0.145 4.325 4.470 0.002 0.000 0.227 108 S C 2.020 176.712 174.600 0.154 0.000 1.026 108 S CA 1.136 59.599 58.200 0.438 0.000 0.981 108 S CB -0.170 63.261 63.200 0.383 0.000 0.818 108 S HN 0.383 nan 8.310 nan 0.000 0.472 109 R N 0.473 120.867 120.500 -0.177 0.000 2.153 109 R HA 0.216 4.557 4.340 0.002 0.000 0.218 109 R C 2.006 178.287 176.300 -0.032 0.000 1.072 109 R CA 0.781 56.628 56.100 -0.421 0.000 0.990 109 R CB -0.260 29.697 30.300 -0.571 0.000 0.889 109 R HN 0.380 nan 8.270 nan 0.000 0.452 110 I N 0.554 121.166 120.570 0.071 0.000 2.353 110 I HA -0.179 3.991 4.170 0.002 0.000 0.248 110 I C 2.548 178.853 176.117 0.313 0.000 1.119 110 I CA 0.889 62.323 61.300 0.223 0.000 1.417 110 I CB -0.152 37.903 38.000 0.091 0.000 1.078 110 I HN 0.176 nan 8.210 nan 0.000 0.421 111 E N 1.262 121.600 120.200 0.230 0.000 2.150 111 E HA -0.197 4.154 4.350 0.002 0.000 0.193 111 E C 1.390 178.064 176.600 0.123 0.000 0.985 111 E CA 1.113 57.582 56.400 0.116 0.000 0.814 111 E CB 0.172 29.964 29.700 0.154 0.000 0.752 111 E HN 0.473 nan 8.360 nan 0.000 0.466 112 E N -0.697 119.620 120.200 0.195 0.000 2.463 112 E HA 0.059 4.410 4.350 0.002 0.000 0.193 112 E C 1.539 178.197 176.600 0.097 0.000 1.041 112 E CA 0.245 56.749 56.400 0.173 0.000 0.879 112 E CB 0.495 30.398 29.700 0.338 0.000 0.997 112 E HN 0.278 nan 8.360 nan 0.000 0.478 113 G N 1.602 110.470 108.800 0.112 0.000 2.499 113 G HA2 -0.274 3.687 3.960 0.002 0.000 0.221 113 G HA3 -0.274 3.687 3.960 0.002 0.000 0.221 113 G C 1.288 176.056 174.900 -0.220 0.000 1.109 113 G CA 0.516 45.654 45.100 0.063 0.000 0.749 113 G HN 0.269 nan 8.290 nan 0.000 0.568 114 E N 0.095 120.076 120.200 -0.365 0.000 2.474 114 E HA 0.056 4.407 4.350 0.002 0.000 0.195 114 E C -0.056 176.448 176.600 -0.160 0.000 1.039 114 E CA -0.291 55.900 56.400 -0.348 0.000 0.881 114 E CB 0.300 29.734 29.700 -0.443 0.000 0.970 114 E HN 0.214 nan 8.360 nan 0.000 0.486 115 N N 1.474 120.127 118.700 -0.080 0.000 2.955 115 N HA 0.131 4.872 4.740 0.002 0.000 0.242 115 N C 0.631 176.139 175.510 -0.003 0.000 1.123 115 N CA 0.011 53.044 53.050 -0.028 0.000 0.949 115 N CB 0.813 39.306 38.487 0.012 0.000 1.214 115 N HN 0.122 nan 8.380 nan 0.000 0.504 116 L N -0.545 120.660 121.223 -0.030 0.000 2.450 116 L HA -0.075 4.265 4.340 0.002 0.000 0.224 116 L C 0.790 177.661 176.870 0.001 0.000 1.149 116 L CA 0.912 55.742 54.840 -0.017 0.000 0.816 116 L CB -0.002 42.028 42.059 -0.049 0.000 0.932 116 L HN 0.155 nan 8.230 nan 0.000 0.449 117 D N -0.882 119.517 120.400 -0.001 0.000 2.339 117 D HA 0.029 4.670 4.640 0.002 0.000 0.217 117 D C 0.450 176.755 176.300 0.008 0.000 1.050 117 D CA 0.186 54.186 54.000 0.000 0.000 0.856 117 D CB 0.185 40.980 40.800 -0.009 0.000 0.922 117 D HN 0.254 nan 8.370 nan 0.000 0.518 118 C N 0.401 119.720 119.300 0.031 0.000 2.350 118 C HA 0.655 5.116 4.460 0.002 0.000 0.348 118 C C 0.252 175.293 174.990 0.084 0.000 1.260 118 C CA -0.290 58.748 59.018 0.034 0.000 1.966 118 C CB 0.345 28.135 27.740 0.083 0.000 2.380 118 C HN 0.076 nan 8.230 nan 0.000 0.535 119 S N 2.773 118.474 115.700 0.003 0.000 2.569 119 S HA 0.773 5.244 4.470 0.002 0.000 0.280 119 S C -0.603 173.978 174.600 -0.032 0.000 1.111 119 S CA -0.435 57.821 58.200 0.093 0.000 0.887 119 S CB 1.018 64.247 63.200 0.049 0.000 1.095 119 S HN 0.693 nan 8.310 nan 0.000 0.476 120 F N 1.117 121.087 119.950 0.034 0.000 2.735 120 F HA 0.438 4.966 4.527 0.002 0.000 0.308 120 F C -0.248 175.571 175.800 0.032 0.000 1.112 120 F CA -0.545 57.477 58.000 0.038 0.000 1.235 120 F CB 0.663 39.692 39.000 0.049 0.000 1.027 120 F HN 0.365 nan 8.300 nan 0.000 0.528 121 D N -0.150 120.344 120.400 0.157 0.000 2.362 121 D HA 0.329 4.969 4.640 0.002 0.000 0.247 121 D C 1.197 177.530 176.300 0.054 0.000 1.050 121 D CA -0.332 53.729 54.000 0.102 0.000 0.839 121 D CB 1.457 42.312 40.800 0.092 0.000 1.283 121 D HN -0.205 nan 8.370 nan 0.000 0.477 122 M N 0.810 120.436 119.600 0.044 0.000 2.134 122 M HA -0.028 4.453 4.480 0.002 0.000 0.262 122 M C 1.477 177.791 176.300 0.024 0.000 1.076 122 M CA 1.514 56.829 55.300 0.025 0.000 1.143 122 M CB -0.693 31.921 32.600 0.023 0.000 1.346 122 M HN 0.465 nan 8.290 nan 0.000 0.421 123 E N 0.562 120.780 120.200 0.030 0.000 2.047 123 E HA 0.055 4.406 4.350 0.002 0.000 0.191 123 E C 0.705 177.322 176.600 0.027 0.000 0.987 123 E CA 0.926 57.342 56.400 0.026 0.000 0.799 123 E CB 0.079 29.795 29.700 0.027 0.000 0.752 123 E HN 0.411 nan 8.360 nan 0.000 0.449 124 A N 0.913 123.755 122.820 0.037 0.000 2.344 124 A HA 0.381 4.702 4.320 0.002 0.000 0.307 124 A C -0.860 176.748 177.584 0.040 0.000 1.151 124 A CA -0.592 51.466 52.037 0.036 0.000 0.842 124 A CB 0.948 19.971 19.000 0.038 0.000 1.350 124 A HN -0.062 nan 8.150 nan 0.000 0.459 125 E N 0.232 120.453 120.200 0.034 0.000 2.028 125 E HA 0.377 4.728 4.350 0.002 0.000 0.275 125 E C -1.371 175.255 176.600 0.044 0.000 1.171 125 E CA 0.083 56.502 56.400 0.033 0.000 1.186 125 E CB 0.118 29.831 29.700 0.022 0.000 1.256 125 E HN 0.283 nan 8.360 nan 0.000 0.474 126 L N 1.814 123.075 121.223 0.063 0.000 2.341 126 L HA 0.313 4.654 4.340 0.002 0.000 0.278 126 L C 0.397 177.321 176.870 0.090 0.000 1.005 126 L CA -0.649 54.236 54.840 0.075 0.000 0.818 126 L CB 1.658 43.770 42.059 0.088 0.000 1.259 126 L HN 0.279 nan 8.230 nan 0.000 0.418 127 T N 1.000 115.594 114.554 0.067 0.000 2.898 127 T HA 0.252 4.603 4.350 0.002 0.000 0.301 127 T C -1.910 172.842 174.700 0.087 0.000 1.049 127 T CA -1.339 60.801 62.100 0.066 0.000 1.095 127 T CB 0.609 69.491 68.868 0.022 0.000 0.976 127 T HN 0.428 nan 8.240 nan 0.000 0.539 128 P HA -0.103 nan 4.420 nan 0.000 0.216 128 P C 1.578 178.866 177.300 -0.021 0.000 1.154 128 P CA 1.072 64.212 63.100 0.067 0.000 0.865 128 P CB -0.074 31.702 31.700 0.126 0.000 0.789 129 L N -0.933 120.303 121.223 0.022 0.000 2.141 129 L HA -0.139 4.202 4.340 0.002 0.000 0.209 129 L C 2.338 179.187 176.870 -0.035 0.000 1.094 129 L CA 1.365 56.215 54.840 0.017 0.000 0.763 129 L CB -0.781 41.290 42.059 0.021 0.000 0.908 129 L HN 0.027 nan 8.230 nan 0.000 0.437 130 E N -0.445 119.739 120.200 -0.026 0.000 2.150 130 E HA -0.153 4.198 4.350 0.002 0.000 0.193 130 E C 2.311 178.902 176.600 -0.014 0.000 0.985 130 E CA 1.213 57.596 56.400 -0.029 0.000 0.814 130 E CB 0.058 29.788 29.700 0.050 0.000 0.752 130 E HN 0.332 nan 8.360 nan 0.000 0.466 131 S N 0.518 116.212 115.700 -0.009 0.000 2.387 131 S HA -0.099 4.372 4.470 0.002 0.000 0.226 131 S C 2.072 176.632 174.600 -0.067 0.000 1.026 131 S CA 0.787 58.974 58.200 -0.023 0.000 0.972 131 S CB -0.066 63.113 63.200 -0.034 0.000 0.814 131 S HN 0.365 nan 8.310 nan 0.000 0.477 132 A N 1.750 124.518 122.820 -0.088 0.000 1.908 132 A HA -0.094 4.227 4.320 0.002 0.000 0.218 132 A C 2.018 179.573 177.584 -0.048 0.000 1.181 132 A CA 1.277 53.271 52.037 -0.071 0.000 0.627 132 A CB -0.792 18.195 19.000 -0.023 0.000 0.818 132 A HN 0.485 nan 8.150 nan 0.000 0.445 133 I N 0.163 120.699 120.570 -0.057 0.000 2.151 133 I HA -0.334 3.837 4.170 0.002 0.000 0.243 133 I C 2.187 178.282 176.117 -0.036 0.000 1.080 133 I CA 1.508 62.766 61.300 -0.070 0.000 1.339 133 I CB -0.563 37.349 38.000 -0.146 0.000 1.039 133 I HN 0.349 nan 8.210 nan 0.000 0.409 134 N N 0.547 119.238 118.700 -0.016 0.000 2.149 134 N HA -0.138 4.603 4.740 0.002 0.000 0.188 134 N C 1.899 177.402 175.510 -0.011 0.000 1.019 134 N CA 1.233 54.285 53.050 0.003 0.000 0.857 134 N CB -0.414 38.086 38.487 0.021 0.000 0.997 134 N HN 0.209 nan 8.380 nan 0.000 0.426 135 V N 1.256 121.154 119.914 -0.026 0.000 2.427 135 V HA -0.156 3.965 4.120 0.002 0.000 0.248 135 V C 2.359 178.418 176.094 -0.059 0.000 1.051 135 V CA 0.873 63.151 62.300 -0.037 0.000 1.048 135 V CB -0.425 31.370 31.823 -0.047 0.000 0.666 135 V HN 0.156 nan 8.190 nan 0.000 0.456 136 L N 0.067 121.261 121.223 -0.049 0.000 2.079 136 L HA -0.149 4.192 4.340 0.002 0.000 0.210 136 L C 2.551 179.387 176.870 -0.058 0.000 1.081 136 L CA 1.835 56.648 54.840 -0.046 0.000 0.752 136 L CB -0.854 41.188 42.059 -0.029 0.000 0.896 136 L HN 0.336 nan 8.230 nan 0.000 0.433 137 E N -1.152 119.026 120.200 -0.037 0.000 2.072 137 E HA -0.207 4.144 4.350 0.002 0.000 0.191 137 E C 2.247 178.830 176.600 -0.027 0.000 0.985 137 E CA 1.306 57.693 56.400 -0.023 0.000 0.801 137 E CB -0.251 29.447 29.700 -0.002 0.000 0.750 137 E HN 0.524 nan 8.360 nan 0.000 0.452 138 M N 0.199 119.781 119.600 -0.030 0.000 2.099 138 M HA -0.103 4.378 4.480 0.002 0.000 0.262 138 M C 2.440 178.713 176.300 -0.045 0.000 1.067 138 M CA 1.186 56.477 55.300 -0.015 0.000 1.124 138 M CB -0.296 32.303 32.600 -0.002 0.000 1.353 138 M HN 0.042 nan 8.290 nan 0.000 0.410 139 I N 0.202 120.676 120.570 -0.160 0.000 2.208 139 I HA -0.352 3.819 4.170 0.002 0.000 0.245 139 I C 2.586 178.506 176.117 -0.328 0.000 1.097 139 I CA 1.427 62.458 61.300 -0.448 0.000 1.363 139 I CB -0.547 37.062 38.000 -0.653 0.000 1.051 139 I HN 0.347 nan 8.210 nan 0.000 0.413 140 K N 0.611 120.910 120.400 -0.169 0.000 2.032 140 K HA -0.193 4.128 4.320 0.002 0.000 0.209 140 K C 2.047 178.656 176.600 0.015 0.000 1.048 140 K CA 2.109 58.354 56.287 -0.070 0.000 0.927 140 K CB -0.092 32.389 32.500 -0.033 0.000 0.712 140 K HN 0.242 nan 8.250 nan 0.000 0.441 141 T N 1.258 115.828 114.554 0.026 0.000 2.701 141 T HA -0.087 4.264 4.350 0.002 0.000 0.263 141 T C 1.341 176.101 174.700 0.100 0.000 1.040 141 T CA 1.603 63.735 62.100 0.054 0.000 1.147 141 T CB -0.154 68.738 68.868 0.040 0.000 0.865 141 T HN 0.418 nan 8.240 nan 0.000 0.426 142 E N -0.009 120.281 120.200 0.151 0.000 2.418 142 E HA 0.019 4.370 4.350 0.002 0.000 0.197 142 E C 0.866 177.651 176.600 0.308 0.000 1.026 142 E CA 0.539 57.065 56.400 0.209 0.000 0.862 142 E CB -0.027 29.808 29.700 0.225 0.000 0.799 142 E HN 0.428 nan 8.360 nan 0.000 0.518 143 F N 0.430 120.360 119.950 -0.032 0.000 2.678 143 F HA 0.061 4.589 4.527 0.001 0.000 0.305 143 F C 0.590 176.373 175.800 -0.028 0.000 1.090 143 F CA 0.489 58.464 58.000 -0.042 0.000 1.272 143 F CB 0.185 39.126 39.000 -0.099 0.000 1.060 143 F HN -0.128 nan 8.300 nan 0.000 0.576 144 T N 0.043 114.694 114.554 0.162 0.000 3.506 144 T HA -0.261 4.090 4.350 0.002 0.000 0.407 144 T C -0.247 174.506 174.700 0.088 0.000 0.766 144 T CA 0.122 62.277 62.100 0.091 0.000 2.070 144 T CB -2.350 66.554 68.868 0.061 0.000 1.712 144 T HN 0.165 nan 8.240 nan 0.000 0.692 145 L N 1.513 122.782 121.223 0.076 0.000 2.375 145 L HA 0.712 5.053 4.340 0.002 0.000 0.268 145 L C 1.510 178.411 176.870 0.051 0.000 1.058 145 L CA -0.755 54.120 54.840 0.057 0.000 0.803 145 L CB 1.575 43.626 42.059 -0.013 0.000 1.212 145 L HN 0.700 nan 8.230 nan 0.000 0.451 146 T N -3.103 111.489 114.554 0.063 0.000 2.874 146 T HA 0.137 4.488 4.350 0.002 0.000 0.281 146 T C 0.690 175.417 174.700 0.046 0.000 0.994 146 T CA -0.613 61.519 62.100 0.052 0.000 1.015 146 T CB 1.877 70.779 68.868 0.057 0.000 1.028 146 T HN 0.624 nan 8.240 nan 0.000 0.523 147 E N 1.221 121.441 120.200 0.033 0.000 2.077 147 E HA -0.049 4.302 4.350 0.002 0.000 0.193 147 E C 2.326 178.941 176.600 0.026 0.000 0.989 147 E CA 1.723 58.136 56.400 0.023 0.000 0.800 147 E CB -0.996 28.714 29.700 0.017 0.000 0.746 147 E HN 0.809 nan 8.360 nan 0.000 0.452 148 A N 0.084 122.924 122.820 0.033 0.000 1.958 148 A HA -0.224 4.097 4.320 0.002 0.000 0.221 148 A C 2.467 180.080 177.584 0.048 0.000 1.178 148 A CA 2.030 54.087 52.037 0.035 0.000 0.642 148 A CB -0.804 18.219 19.000 0.040 0.000 0.816 148 A HN 0.234 nan 8.150 nan 0.000 0.453 149 V N -1.050 118.913 119.914 0.081 0.000 2.535 149 V HA -0.127 3.994 4.120 0.002 0.000 0.246 149 V C 2.485 178.654 176.094 0.125 0.000 1.045 149 V CA 1.597 63.983 62.300 0.144 0.000 1.058 149 V CB -0.232 31.728 31.823 0.228 0.000 0.689 149 V HN 0.370 nan 8.190 nan 0.000 0.461 150 V N 1.255 121.210 119.914 0.069 0.000 2.407 150 V HA -0.205 3.916 4.120 0.002 0.000 0.245 150 V C 2.518 178.535 176.094 -0.128 0.000 1.041 150 V CA 1.950 64.243 62.300 -0.013 0.000 1.040 150 V CB -0.827 31.003 31.823 0.012 0.000 0.671 150 V HN 0.819 nan 8.190 nan 0.000 0.455 151 E N 1.502 121.662 120.200 -0.067 0.000 2.130 151 E HA -0.291 4.060 4.350 0.002 0.000 0.196 151 E C 2.172 178.712 176.600 -0.100 0.000 0.998 151 E CA 1.912 58.270 56.400 -0.070 0.000 0.806 151 E CB -0.650 29.032 29.700 -0.031 0.000 0.738 151 E HN 0.563 nan 8.360 nan 0.000 0.459 152 S N 0.120 115.753 115.700 -0.113 0.000 2.382 152 S HA -0.137 4.334 4.470 0.002 0.000 0.228 152 S C 2.088 176.579 174.600 -0.182 0.000 1.027 152 S CA 1.431 59.563 58.200 -0.113 0.000 0.991 152 S CB -0.385 62.766 63.200 -0.081 0.000 0.823 152 S HN 0.295 nan 8.310 nan 0.000 0.469 153 S N 0.728 116.208 115.700 -0.367 0.000 2.436 153 S HA 0.158 4.629 4.470 0.002 0.000 0.228 153 S C 1.852 176.287 174.600 -0.274 0.000 1.014 153 S CA 0.575 58.491 58.200 -0.472 0.000 0.950 153 S CB -0.298 62.168 63.200 -1.223 0.000 0.784 153 S HN 0.626 nan 8.310 nan 0.000 0.504 154 R N 1.409 121.771 120.500 -0.230 0.000 2.115 154 R HA 0.010 4.351 4.340 0.002 0.000 0.230 154 R C 1.574 177.824 176.300 -0.084 0.000 1.111 154 R CA 0.996 57.017 56.100 -0.131 0.000 0.976 154 R CB 0.039 30.277 30.300 -0.104 0.000 0.870 154 R HN 0.031 nan 8.270 nan 0.000 0.445 155 K N 0.621 120.977 120.400 -0.073 0.000 2.211 155 K HA -0.076 4.245 4.320 0.002 0.000 0.203 155 K C 1.974 178.563 176.600 -0.018 0.000 1.050 155 K CA 0.860 57.122 56.287 -0.042 0.000 0.945 155 K CB -0.165 32.317 32.500 -0.031 0.000 0.732 155 K HN 0.306 nan 8.250 nan 0.000 0.451 156 L N 0.395 121.625 121.223 0.012 0.000 2.056 156 L HA -0.130 4.211 4.340 0.002 0.000 0.207 156 L C 2.231 179.190 176.870 0.149 0.000 1.078 156 L CA 0.750 55.664 54.840 0.125 0.000 0.749 156 L CB -0.502 41.668 42.059 0.184 0.000 0.901 156 L HN -0.145 nan 8.230 nan 0.000 0.433 157 V N -0.243 119.753 119.914 0.136 0.000 2.515 157 V HA -0.217 3.904 4.120 0.002 0.000 0.250 157 V C 2.322 178.354 176.094 -0.103 0.000 1.058 157 V CA 1.507 63.861 62.300 0.091 0.000 1.064 157 V CB -0.600 31.273 31.823 0.083 0.000 0.675 157 V HN 0.433 nan 8.190 nan 0.000 0.461 158 K N 0.212 120.541 120.400 -0.119 0.000 2.062 158 K HA -0.145 4.176 4.320 0.002 0.000 0.205 158 K C 2.220 178.724 176.600 -0.160 0.000 1.051 158 K CA 1.310 57.503 56.287 -0.157 0.000 0.941 158 K CB -0.118 32.316 32.500 -0.110 0.000 0.719 158 K HN 0.521 nan 8.250 nan 0.000 0.440 159 E N 1.203 121.315 120.200 -0.147 0.000 2.051 159 E HA -0.206 4.145 4.350 0.002 0.000 0.192 159 E C 1.993 178.356 176.600 -0.395 0.000 0.991 159 E CA 1.169 57.453 56.400 -0.193 0.000 0.799 159 E CB -0.039 29.607 29.700 -0.090 0.000 0.748 159 E HN 0.303 nan 8.360 nan 0.000 0.449 160 A N 1.108 123.650 122.820 -0.464 0.000 1.930 160 A HA -0.053 4.267 4.320 0.002 0.000 0.217 160 A C 2.371 179.679 177.584 -0.461 0.000 1.175 160 A CA 1.698 53.307 52.037 -0.713 0.000 0.627 160 A CB -0.672 17.645 19.000 -1.138 0.000 0.815 160 A HN 0.416 nan 8.150 nan 0.000 0.443 161 A N -0.636 122.004 122.820 -0.300 0.000 1.933 161 A HA 0.040 4.361 4.320 0.002 0.000 0.218 161 A C 2.205 179.674 177.584 -0.191 0.000 1.175 161 A CA 1.771 53.694 52.037 -0.190 0.000 0.628 161 A CB -0.719 18.194 19.000 -0.145 0.000 0.814 161 A HN 0.359 nan 8.150 nan 0.000 0.444 162 V N 0.048 119.833 119.914 -0.213 0.000 2.346 162 V HA -0.191 3.930 4.120 0.002 0.000 0.244 162 V C 2.394 178.343 176.094 -0.243 0.000 1.037 162 V CA 1.744 63.934 62.300 -0.183 0.000 1.029 162 V CB -0.607 31.127 31.823 -0.149 0.000 0.663 162 V HN 0.554 nan 8.190 nan 0.000 0.454 163 I N -0.251 120.099 120.570 -0.366 0.000 2.226 163 I HA -0.217 3.954 4.170 0.002 0.000 0.245 163 I C 2.364 178.275 176.117 -0.343 0.000 1.100 163 I CA 1.285 62.332 61.300 -0.421 0.000 1.374 163 I CB -0.328 37.205 38.000 -0.777 0.000 1.057 163 I HN 0.220 nan 8.210 nan 0.000 0.413 164 I N 0.463 120.832 120.570 -0.334 0.000 2.226 164 I HA -0.306 3.865 4.170 0.002 0.000 0.245 164 I C 2.775 178.764 176.117 -0.212 0.000 1.100 164 I CA 1.402 62.568 61.300 -0.223 0.000 1.374 164 I CB -1.360 36.529 38.000 -0.185 0.000 1.057 164 I HN 0.375 nan 8.210 nan 0.000 0.413 165 C N 0.753 119.924 119.300 -0.215 0.000 2.413 165 C HA -0.170 4.291 4.460 0.002 0.000 0.276 165 C C 2.884 177.674 174.990 -0.333 0.000 1.236 165 C CA 0.541 59.423 59.018 -0.226 0.000 1.735 165 C CB -0.848 26.782 27.740 -0.183 0.000 2.031 165 C HN 0.408 nan 8.230 nan 0.000 0.474 166 I N 0.541 120.919 120.570 -0.320 0.000 2.127 166 I HA -0.252 3.919 4.170 0.002 0.000 0.241 166 I C 2.576 178.484 176.117 -0.347 0.000 1.075 166 I CA 1.636 62.703 61.300 -0.388 0.000 1.334 166 I CB -0.579 37.321 38.000 -0.167 0.000 1.040 166 I HN 0.387 nan 8.210 nan 0.000 0.405 167 K N 0.464 120.740 120.400 -0.208 0.000 2.152 167 K HA -0.153 4.168 4.320 0.002 0.000 0.206 167 K C 1.478 177.989 176.600 -0.149 0.000 1.048 167 K CA 1.111 57.323 56.287 -0.126 0.000 0.933 167 K CB -0.252 32.201 32.500 -0.078 0.000 0.721 167 K HN 0.391 nan 8.250 nan 0.000 0.447 168 N N 0.781 119.356 118.700 -0.207 0.000 2.398 168 N HA -0.005 4.736 4.740 0.002 0.000 0.188 168 N C -0.447 174.911 175.510 -0.253 0.000 1.122 168 N CA 0.338 53.278 53.050 -0.183 0.000 0.866 168 N CB 0.432 38.822 38.487 -0.162 0.000 0.970 168 N HN 0.109 nan 8.380 nan 0.000 0.462 169 K N 0.574 120.695 120.400 -0.465 0.000 3.230 169 K HA -0.123 4.198 4.320 0.002 0.000 0.285 169 K C -0.927 175.222 176.600 -0.752 0.000 1.196 169 K CA 0.572 56.384 56.287 -0.793 0.000 0.838 169 K CB -1.063 31.343 32.500 -0.157 0.000 1.262 169 K HN 0.280 nan 8.250 nan 0.000 0.492 170 E N 0.478 120.310 120.200 -0.613 0.000 2.282 170 E HA 0.078 4.429 4.350 0.002 0.000 0.247 170 E C 0.325 176.727 176.600 -0.330 0.000 1.113 170 E CA -0.168 56.044 56.400 -0.313 0.000 1.095 170 E CB -0.103 29.482 29.700 -0.190 0.000 1.328 170 E HN 0.219 nan 8.360 nan 0.000 0.463 171 F N 0.590 120.523 119.950 -0.030 0.000 2.333 171 F HA -0.120 4.408 4.527 0.002 0.000 0.300 171 F C 2.364 178.146 175.800 -0.029 0.000 1.083 171 F CA 0.853 58.833 58.000 -0.032 0.000 1.395 171 F CB 0.066 39.049 39.000 -0.028 0.000 1.056 171 F HN 0.326 nan 8.300 nan 0.000 0.529 172 E N 0.664 120.931 120.200 0.112 0.000 2.076 172 E HA -0.182 4.169 4.350 0.002 0.000 0.190 172 E C 2.132 178.743 176.600 0.019 0.000 0.979 172 E CA 0.725 57.162 56.400 0.062 0.000 0.807 172 E CB 0.064 29.794 29.700 0.050 0.000 0.761 172 E HN 0.172 nan 8.360 nan 0.000 0.454 173 K N 0.333 120.726 120.400 -0.011 0.000 2.097 173 K HA -0.050 4.271 4.320 0.002 0.000 0.205 173 K C 1.780 178.365 176.600 -0.026 0.000 1.050 173 K CA 1.128 57.401 56.287 -0.022 0.000 0.938 173 K CB -0.146 32.328 32.500 -0.043 0.000 0.718 173 K HN 0.164 nan 8.250 nan 0.000 0.442 174 A N 0.156 122.950 122.820 -0.044 0.000 1.858 174 A HA -0.205 4.116 4.320 0.002 0.000 0.216 174 A C 2.202 179.779 177.584 -0.011 0.000 1.190 174 A CA 2.296 54.305 52.037 -0.046 0.000 0.617 174 A CB -1.243 17.718 19.000 -0.066 0.000 0.827 174 A HN 0.465 nan 8.150 nan 0.000 0.443 175 S N -0.516 115.192 115.700 0.012 0.000 2.382 175 S HA -0.212 4.259 4.470 0.002 0.000 0.228 175 S C 2.066 176.668 174.600 0.002 0.000 1.027 175 S CA 1.734 59.941 58.200 0.013 0.000 0.991 175 S CB -0.369 62.845 63.200 0.024 0.000 0.823 175 S HN 0.517 nan 8.310 nan 0.000 0.469 176 K N 0.655 121.056 120.400 0.002 0.000 1.991 176 K HA -0.044 4.277 4.320 0.002 0.000 0.212 176 K C 2.160 178.758 176.600 -0.003 0.000 1.049 176 K CA 1.905 58.189 56.287 -0.006 0.000 0.932 176 K CB -0.598 31.901 32.500 -0.002 0.000 0.717 176 K HN 0.510 nan 8.250 nan 0.000 0.441 177 I N 1.215 121.802 120.570 0.028 0.000 2.286 177 I HA -0.286 3.885 4.170 0.002 0.000 0.248 177 I C 2.449 178.627 176.117 0.103 0.000 1.115 177 I CA 0.603 61.969 61.300 0.110 0.000 1.392 177 I CB -0.328 37.727 38.000 0.091 0.000 1.065 177 I HN 0.134 nan 8.210 nan 0.000 0.418 178 L N 1.328 122.572 121.223 0.034 0.000 2.005 178 L HA -0.176 4.165 4.340 0.002 0.000 0.207 178 L C 2.359 179.233 176.870 0.007 0.000 1.072 178 L CA 1.988 56.839 54.840 0.019 0.000 0.744 178 L CB -0.868 41.187 42.059 -0.006 0.000 0.895 178 L HN -0.025 nan 8.230 nan 0.000 0.433 179 K N -0.159 120.234 120.400 -0.012 0.000 2.103 179 K HA -0.196 4.125 4.320 0.002 0.000 0.207 179 K C 2.251 178.814 176.600 -0.061 0.000 1.048 179 K CA 1.596 57.865 56.287 -0.029 0.000 0.930 179 K CB -0.218 32.265 32.500 -0.029 0.000 0.716 179 K HN 0.295 nan 8.250 nan 0.000 0.444 180 K N -0.989 119.346 120.400 -0.109 0.000 2.243 180 K HA -0.072 4.249 4.320 0.002 0.000 0.201 180 K C 1.152 177.534 176.600 -0.363 0.000 1.051 180 K CA 0.994 57.130 56.287 -0.251 0.000 0.970 180 K CB 0.218 32.504 32.500 -0.357 0.000 0.755 180 K HN 0.309 nan 8.250 nan 0.000 0.465 181 H N -1.505 117.552 119.070 -0.022 0.000 2.695 181 H HA 0.180 4.737 4.556 0.002 0.000 0.267 181 H C 0.754 176.067 175.328 -0.025 0.000 0.973 181 H CA 0.473 56.507 56.048 -0.024 0.000 1.223 181 H CB 0.613 30.357 29.762 -0.029 0.000 1.442 181 H HN 0.093 nan 8.280 nan 0.000 0.478 182 M N 0.759 120.409 119.600 0.084 0.000 2.589 182 M HA 0.113 4.594 4.480 0.002 0.000 0.344 182 M C 1.348 177.656 176.300 0.014 0.000 1.168 182 M CA -0.129 55.193 55.300 0.037 0.000 0.956 182 M CB 0.734 33.345 32.600 0.019 0.000 1.370 182 M HN -0.036 nan 8.290 nan 0.000 0.518 183 S N 0.106 115.810 115.700 0.007 0.000 2.462 183 S HA -0.138 4.333 4.470 0.002 0.000 0.243 183 S C 1.153 175.749 174.600 -0.006 0.000 1.003 183 S CA 0.979 59.174 58.200 -0.009 0.000 0.970 183 S CB -0.423 62.761 63.200 -0.026 0.000 0.762 183 S HN 0.511 nan 8.310 nan 0.000 0.510 184 K N 2.009 122.409 120.400 -0.000 0.000 3.073 184 K HA 0.208 4.529 4.320 0.002 0.000 0.232 184 K C 0.865 177.465 176.600 -0.001 0.000 1.135 184 K CA 0.721 57.008 56.287 -0.001 0.000 1.428 184 K CB -0.010 32.491 32.500 0.003 0.000 1.921 184 K HN 0.319 nan 8.250 nan 0.000 0.546 185 D N -2.112 118.289 120.400 0.001 0.000 2.059 185 D HA 0.122 4.763 4.640 0.002 0.000 0.398 185 D C -2.118 174.183 176.300 0.001 0.000 1.003 185 D CA -0.118 53.883 54.000 0.000 0.000 0.916 185 D CB -0.893 39.907 40.800 -0.000 0.000 1.647 185 D HN 0.059 nan 8.370 nan 0.000 0.529 186 P HA -0.160 nan 4.420 nan 0.000 0.314 186 P C 1.723 179.024 177.300 0.003 0.000 1.376 186 P CA 1.556 64.657 63.100 0.003 0.000 0.821 186 P CB -0.121 31.580 31.700 0.003 0.000 1.691 187 T N -1.883 112.673 114.554 0.003 0.000 2.771 187 T HA -0.297 4.054 4.350 0.002 0.000 0.262 187 T C 1.523 176.224 174.700 0.003 0.000 1.027 187 T CA 2.823 64.926 62.100 0.004 0.000 1.159 187 T CB -1.946 66.925 68.868 0.005 0.000 0.844 187 T HN 0.263 nan 8.240 nan 0.000 0.478 188 T N 1.389 115.944 114.554 0.001 0.000 3.070 188 T HA -0.120 4.231 4.350 0.002 0.000 0.270 188 T C 1.749 176.447 174.700 -0.003 0.000 1.175 188 T CA 1.492 63.591 62.100 -0.002 0.000 1.073 188 T CB -0.412 68.456 68.868 -0.000 0.000 0.840 188 T HN 0.658 nan 8.240 nan 0.000 0.576 189 Q N -0.062 119.738 119.800 -0.000 0.000 2.245 189 Q HA 0.112 4.453 4.340 0.002 0.000 0.201 189 Q C 2.423 178.422 176.000 -0.001 0.000 0.955 189 Q CA 0.866 56.669 55.803 -0.001 0.000 0.870 189 Q CB 0.137 28.876 28.738 0.002 0.000 0.945 189 Q HN 0.361 nan 8.270 nan 0.000 0.461 190 K N -0.276 120.125 120.400 0.002 0.000 2.168 190 K HA 0.018 4.339 4.320 0.002 0.000 0.201 190 K C 1.820 178.418 176.600 -0.003 0.000 1.049 190 K CA 0.235 56.525 56.287 0.005 0.000 0.974 190 K CB 0.103 32.611 32.500 0.013 0.000 0.792 190 K HN 0.076 nan 8.250 nan 0.000 0.463 191 L N 1.755 122.974 121.223 -0.007 0.000 2.093 191 L HA -0.101 4.240 4.340 0.002 0.000 0.208 191 L C 2.318 179.165 176.870 -0.039 0.000 1.085 191 L CA 1.518 56.345 54.840 -0.023 0.000 0.755 191 L CB -0.315 41.733 42.059 -0.018 0.000 0.904 191 L HN 0.036 nan 8.230 nan 0.000 0.435 192 R N -0.505 119.979 120.500 -0.027 0.000 2.082 192 R HA -0.199 4.142 4.340 0.002 0.000 0.234 192 R C 2.103 178.385 176.300 -0.031 0.000 1.136 192 R CA 1.968 58.051 56.100 -0.028 0.000 0.935 192 R CB -0.290 30.001 30.300 -0.016 0.000 0.842 192 R HN 0.438 nan 8.270 nan 0.000 0.430 193 N N 0.998 119.685 118.700 -0.022 0.000 2.043 193 N HA -0.177 4.564 4.740 0.002 0.000 0.193 193 N C 1.340 176.830 175.510 -0.033 0.000 1.037 193 N CA 1.758 54.796 53.050 -0.019 0.000 0.851 193 N CB -0.624 37.858 38.487 -0.007 0.000 1.027 193 N HN 0.262 nan 8.380 nan 0.000 0.422 194 D N 0.675 121.050 120.400 -0.043 0.000 2.126 194 D HA -0.159 4.482 4.640 0.002 0.000 0.190 194 D C 2.153 178.364 176.300 -0.148 0.000 1.001 194 D CA 0.832 54.778 54.000 -0.091 0.000 0.841 194 D CB -0.493 40.236 40.800 -0.117 0.000 0.949 194 D HN 0.232 nan 8.370 nan 0.000 0.446 195 L N 0.302 121.447 121.223 -0.131 0.000 2.013 195 L HA -0.211 4.130 4.340 0.002 0.000 0.212 195 L C 2.758 179.589 176.870 -0.064 0.000 1.073 195 L CA 0.795 55.566 54.840 -0.116 0.000 0.753 195 L CB -0.492 41.511 42.059 -0.094 0.000 0.890 195 L HN 0.053 nan 8.230 nan 0.000 0.432 196 L N -0.351 120.846 121.223 -0.044 0.000 1.989 196 L HA -0.266 4.075 4.340 0.002 0.000 0.211 196 L C 2.226 179.082 176.870 -0.023 0.000 1.071 196 L CA 1.907 56.734 54.840 -0.022 0.000 0.749 196 L CB -0.618 41.430 42.059 -0.018 0.000 0.890 196 L HN 0.337 nan 8.230 nan 0.000 0.431 197 N N -0.233 118.449 118.700 -0.030 0.000 2.104 197 N HA -0.196 4.545 4.740 0.002 0.000 0.190 197 N C 1.887 177.384 175.510 -0.022 0.000 1.024 197 N CA 1.183 54.221 53.050 -0.020 0.000 0.853 197 N CB -0.116 38.368 38.487 -0.004 0.000 1.008 197 N HN 0.274 nan 8.380 nan 0.000 0.424 198 I N 0.710 121.251 120.570 -0.048 0.000 2.315 198 I HA -0.229 3.942 4.170 0.002 0.000 0.248 198 I C 1.922 178.046 176.117 0.011 0.000 1.117 198 I CA 0.934 62.216 61.300 -0.030 0.000 1.404 198 I CB -0.170 37.765 38.000 -0.108 0.000 1.071 198 I HN 0.165 nan 8.210 nan 0.000 0.419 199 I N 0.219 120.806 120.570 0.029 0.000 2.133 199 I HA -0.270 3.901 4.170 0.002 0.000 0.238 199 I C 2.741 178.814 176.117 -0.072 0.000 1.074 199 I CA 0.956 62.308 61.300 0.087 0.000 1.342 199 I CB -0.368 37.700 38.000 0.113 0.000 1.053 199 I HN 0.147 nan 8.210 nan 0.000 0.404 200 R N 1.705 122.172 120.500 -0.055 0.000 2.154 200 R HA -0.211 4.130 4.340 0.002 0.000 0.248 200 R C 1.634 177.854 176.300 -0.133 0.000 1.155 200 R CA 1.751 57.801 56.100 -0.082 0.000 0.979 200 R CB -0.562 29.710 30.300 -0.047 0.000 0.869 200 R HN 0.476 nan 8.270 nan 0.000 0.452 201 E N 0.559 120.686 120.200 -0.121 0.000 2.474 201 E HA 0.033 4.383 4.350 0.002 0.000 0.195 201 E C -0.298 176.181 176.600 -0.202 0.000 1.039 201 E CA -0.069 56.256 56.400 -0.125 0.000 0.881 201 E CB 0.383 30.052 29.700 -0.050 0.000 0.970 201 E HN 0.086 nan 8.360 nan 0.000 0.486 202 K N 0.900 121.073 120.400 -0.378 0.000 3.077 202 K HA -0.246 4.075 4.320 0.002 0.000 0.264 202 K C -0.682 175.847 176.600 -0.118 0.000 1.008 202 K CA 0.450 56.378 56.287 -0.597 0.000 0.740 202 K CB -2.877 29.218 32.500 -0.675 0.000 1.273 202 K HN 0.325 nan 8.250 nan 0.000 0.477 203 N N 1.417 120.117 118.700 0.000 0.000 2.868 203 N HA 0.068 4.809 4.740 0.002 0.000 0.252 203 N C 0.948 176.538 175.510 0.133 0.000 1.130 203 N CA -0.361 52.731 53.050 0.070 0.000 1.026 203 N CB 0.262 38.800 38.487 0.086 0.000 1.335 203 N HN 0.085 nan 8.380 nan 0.000 0.516 204 L N 1.961 123.267 121.223 0.138 0.000 2.376 204 L HA -0.022 4.319 4.340 0.002 0.000 0.219 204 L C 1.974 178.910 176.870 0.110 0.000 1.133 204 L CA 1.083 56.002 54.840 0.132 0.000 0.816 204 L CB -0.836 41.297 42.059 0.123 0.000 0.933 204 L HN 0.528 nan 8.230 nan 0.000 0.449 205 A N -2.100 120.781 122.820 0.100 0.000 2.208 205 A HA -0.085 4.236 4.320 0.002 0.000 0.209 205 A C 1.117 178.758 177.584 0.095 0.000 1.161 205 A CA -0.105 51.980 52.037 0.080 0.000 0.782 205 A CB -0.593 18.436 19.000 0.047 0.000 0.816 205 A HN 0.414 nan 8.150 nan 0.000 0.477 206 H N 0.654 119.743 119.070 0.033 0.000 2.929 206 H HA 0.044 4.601 4.556 0.002 0.000 0.358 206 H C -1.866 173.483 175.328 0.035 0.000 1.111 206 H CA -0.856 55.209 56.048 0.029 0.000 1.409 206 H CB 0.948 30.726 29.762 0.027 0.000 1.373 206 H HN -0.000 nan 8.280 nan 0.000 0.610 207 P HA -0.115 nan 4.420 nan 0.000 0.221 207 P C 1.619 179.073 177.300 0.257 0.000 1.150 207 P CA 0.632 63.800 63.100 0.114 0.000 0.800 207 P CB 0.336 32.019 31.700 -0.028 0.000 0.787 208 V N -0.522 119.680 119.914 0.481 0.000 2.626 208 V HA -0.171 3.950 4.120 0.002 0.000 0.252 208 V C 2.092 178.277 176.094 0.153 0.000 1.067 208 V CA 1.412 63.843 62.300 0.218 0.000 1.081 208 V CB -0.816 31.024 31.823 0.030 0.000 0.686 208 V HN 0.059 nan 8.190 nan 0.000 0.468 209 I N -0.718 119.946 120.570 0.157 0.000 2.385 209 I HA -0.075 4.096 4.170 0.002 0.000 0.244 209 I C 2.398 178.606 176.117 0.152 0.000 1.089 209 I CA 1.139 62.504 61.300 0.108 0.000 1.410 209 I CB -1.229 36.822 38.000 0.085 0.000 1.117 209 I HN 0.272 nan 8.210 nan 0.000 0.429 210 Q N 1.122 121.008 119.800 0.143 0.000 2.226 210 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 210 Q C 1.221 177.289 176.000 0.114 0.000 0.975 210 Q CA 1.231 57.102 55.803 0.114 0.000 0.866 210 Q CB -0.073 28.717 28.738 0.086 0.000 0.915 210 Q HN 0.379 nan 8.270 nan 0.000 0.440 211 N N -1.048 117.734 118.700 0.136 0.000 2.214 211 N HA 0.069 4.810 4.740 0.002 0.000 0.214 211 N C -1.129 174.462 175.510 0.135 0.000 1.132 211 N CA -0.058 53.058 53.050 0.111 0.000 0.856 211 N CB 0.382 38.922 38.487 0.088 0.000 1.020 211 N HN 0.110 nan 8.380 nan 0.000 0.509 212 F N 1.658 121.631 119.950 0.039 0.000 2.411 212 F HA 0.362 4.890 4.527 0.001 0.000 0.350 212 F C 0.258 176.089 175.800 0.052 0.000 1.114 212 F CA -0.721 57.299 58.000 0.033 0.000 1.135 212 F CB 1.059 40.066 39.000 0.010 0.000 1.120 212 F HN -0.246 nan 8.300 nan 0.000 0.495 213 S N 5.915 121.308 115.700 -0.510 0.000 2.530 213 S HA 0.200 4.671 4.470 0.002 0.000 0.322 213 S C 0.499 174.839 174.600 -0.432 0.000 1.085 213 S CA -0.554 57.482 58.200 -0.274 0.000 1.096 213 S CB 0.425 63.537 63.200 -0.146 0.000 0.988 213 S HN 0.776 nan 8.310 nan 0.000 0.466 214 Y N 3.956 124.136 120.300 -0.200 0.000 2.207 214 Y HA -0.128 4.423 4.550 0.001 0.000 0.287 214 Y C 2.165 178.067 175.900 0.004 0.000 1.156 214 Y CA 2.509 60.604 58.100 -0.009 0.000 1.182 214 Y CB -0.079 38.447 38.460 0.109 0.000 0.979 214 Y HN 0.874 nan 8.280 nan 0.000 0.521 215 E N -0.569 119.642 120.200 0.018 0.000 2.038 215 E HA -0.184 4.167 4.350 0.002 0.000 0.195 215 E C 2.121 178.668 176.600 -0.089 0.000 1.000 215 E CA 2.470 58.860 56.400 -0.016 0.000 0.803 215 E CB -0.700 29.015 29.700 0.026 0.000 0.750 215 E HN 0.374 nan 8.360 nan 0.000 0.448 216 T N 0.385 114.865 114.554 -0.123 0.000 2.665 216 T HA -0.181 4.170 4.350 0.002 0.000 0.268 216 T C 1.502 176.111 174.700 -0.152 0.000 1.035 216 T CA 1.508 63.528 62.100 -0.133 0.000 1.151 216 T CB -0.644 68.126 68.868 -0.163 0.000 0.862 216 T HN 0.337 nan 8.240 nan 0.000 0.438 217 F N 1.787 121.496 119.950 -0.401 0.000 2.102 217 F HA -0.114 4.414 4.527 0.002 0.000 0.298 217 F C 2.444 178.078 175.800 -0.277 0.000 1.105 217 F CA 1.334 59.110 58.000 -0.373 0.000 1.239 217 F CB -0.563 38.132 39.000 -0.508 0.000 0.991 217 F HN 0.138 nan 8.300 nan 0.000 0.474 218 Q N -0.145 119.325 119.800 -0.551 0.000 2.002 218 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 218 Q C 2.245 178.167 176.000 -0.131 0.000 0.988 218 Q CA 1.883 57.437 55.803 -0.416 0.000 0.843 218 Q CB -0.407 28.203 28.738 -0.215 0.000 0.908 218 Q HN 0.438 nan 8.270 nan 0.000 0.420 219 Q N 0.641 120.410 119.800 -0.051 0.000 2.234 219 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 219 Q C 1.769 177.733 176.000 -0.060 0.000 0.980 219 Q CA 1.200 57.010 55.803 0.012 0.000 0.869 219 Q CB -0.142 28.594 28.738 -0.004 0.000 0.912 219 Q HN 0.314 nan 8.270 nan 0.000 0.436 220 K N -0.390 119.924 120.400 -0.143 0.000 2.057 220 K HA -0.014 4.307 4.320 0.002 0.000 0.206 220 K C 1.965 178.490 176.600 -0.124 0.000 1.050 220 K CA 0.795 57.008 56.287 -0.123 0.000 0.935 220 K CB 0.076 32.496 32.500 -0.133 0.000 0.715 220 K HN 0.161 nan 8.250 nan 0.000 0.439 221 M N 0.447 119.883 119.600 -0.273 0.000 2.254 221 M HA -0.093 4.388 4.480 0.002 0.000 0.265 221 M C 2.169 178.410 176.300 -0.098 0.000 1.066 221 M CA 0.875 56.056 55.300 -0.198 0.000 1.123 221 M CB -0.753 31.583 32.600 -0.440 0.000 1.388 221 M HN 0.122 nan 8.290 nan 0.000 0.425 222 L N 0.619 121.748 121.223 -0.157 0.000 2.056 222 L HA -0.118 4.223 4.340 0.002 0.000 0.207 222 L C 2.438 179.258 176.870 -0.083 0.000 1.078 222 L CA 1.835 56.565 54.840 -0.184 0.000 0.749 222 L CB -0.504 41.481 42.059 -0.123 0.000 0.901 222 L HN 0.154 nan 8.230 nan 0.000 0.433 223 R N -1.501 118.981 120.500 -0.031 0.000 2.092 223 R HA -0.169 4.172 4.340 0.002 0.000 0.231 223 R C 2.217 178.533 176.300 0.027 0.000 1.119 223 R CA 1.668 57.764 56.100 -0.007 0.000 0.970 223 R CB -0.589 29.714 30.300 0.004 0.000 0.864 223 R HN 0.448 nan 8.270 nan 0.000 0.440 224 F N 1.363 121.278 119.950 -0.059 0.000 2.113 224 F HA -0.108 4.420 4.527 0.002 0.000 0.297 224 F C 1.710 177.549 175.800 0.065 0.000 1.103 224 F CA 1.371 59.366 58.000 -0.008 0.000 1.248 224 F CB -0.302 38.688 39.000 -0.017 0.000 0.999 224 F HN -0.127 nan 8.300 nan 0.000 0.475 225 L N 0.115 121.175 121.223 -0.272 0.000 2.093 225 L HA -0.141 4.199 4.340 0.002 0.000 0.208 225 L C 2.404 179.193 176.870 -0.134 0.000 1.085 225 L CA 1.414 56.069 54.840 -0.308 0.000 0.755 225 L CB -0.780 41.189 42.059 -0.150 0.000 0.904 225 L HN 0.164 nan 8.230 nan 0.000 0.435 226 E N 0.057 120.197 120.200 -0.100 0.000 2.110 226 E HA -0.192 4.159 4.350 0.002 0.000 0.193 226 E C 2.064 178.617 176.600 -0.077 0.000 0.988 226 E CA 1.499 57.868 56.400 -0.051 0.000 0.804 226 E CB -0.066 29.601 29.700 -0.055 0.000 0.745 226 E HN 0.487 nan 8.360 nan 0.000 0.458 227 S N 0.096 115.691 115.700 -0.175 0.000 2.660 227 S HA -0.081 4.390 4.470 0.002 0.000 0.228 227 S C 0.965 175.301 174.600 -0.440 0.000 0.966 227 S CA 0.452 58.488 58.200 -0.273 0.000 0.940 227 S CB -0.100 62.915 63.200 -0.308 0.000 0.773 227 S HN 0.280 nan 8.310 nan 0.000 0.535 228 H N -0.004 119.025 119.070 -0.068 0.000 2.785 228 H HA 0.496 5.053 4.556 0.001 0.000 0.268 228 H C -0.303 175.081 175.328 0.094 0.000 1.153 228 H CA -0.241 55.821 56.048 0.023 0.000 1.111 228 H CB 0.414 30.186 29.762 0.017 0.000 1.633 228 H HN 0.370 nan 8.280 nan 0.000 0.576 229 L N 0.522 121.819 121.223 0.123 0.000 2.341 229 L HA 0.267 4.608 4.340 0.002 0.000 0.267 229 L C -0.016 176.891 176.870 0.060 0.000 1.009 229 L CA -1.064 53.843 54.840 0.112 0.000 0.819 229 L CB 2.291 44.456 42.059 0.177 0.000 1.323 229 L HN -0.095 nan 8.230 nan 0.000 0.425 230 D N 0.998 121.427 120.400 0.048 0.000 2.339 230 D HA 0.030 4.671 4.640 0.002 0.000 0.241 230 D C -0.453 175.886 176.300 0.065 0.000 1.183 230 D CA -0.156 53.866 54.000 0.036 0.000 0.859 230 D CB 0.963 41.773 40.800 0.018 0.000 1.067 230 D HN 0.370 nan 8.370 nan 0.000 0.484 231 D N 2.985 123.420 120.400 0.058 0.000 2.688 231 D HA 0.248 4.889 4.640 0.002 0.000 0.228 231 D C -0.590 175.744 176.300 0.057 0.000 1.116 231 D CA -0.394 53.650 54.000 0.074 0.000 1.023 231 D CB -0.421 40.412 40.800 0.054 0.000 1.100 231 D HN 0.355 nan 8.370 nan 0.000 0.487 232 A N 1.866 124.721 122.820 0.059 0.000 2.316 232 A HA 0.334 4.655 4.320 0.002 0.000 0.284 232 A C 0.406 178.002 177.584 0.021 0.000 1.115 232 A CA -0.673 51.385 52.037 0.035 0.000 0.812 232 A CB 0.494 19.515 19.000 0.034 0.000 1.064 232 A HN 0.488 nan 8.150 nan 0.000 0.489 233 E N 1.648 121.839 120.200 -0.015 0.000 2.366 233 E HA 0.241 4.592 4.350 0.002 0.000 0.266 233 E C -2.132 174.449 176.600 -0.031 0.000 1.015 233 E CA -1.449 54.909 56.400 -0.071 0.000 0.906 233 E CB 0.244 29.901 29.700 -0.073 0.000 0.979 233 E HN 0.360 nan 8.360 nan 0.000 0.443 234 P HA -0.073 nan 4.420 nan 0.000 0.268 234 P C -0.210 177.113 177.300 0.039 0.000 1.205 234 P CA 0.028 63.163 63.100 0.058 0.000 0.771 234 P CB 0.324 32.095 31.700 0.118 0.000 0.858 235 Y N 3.100 123.319 120.300 -0.135 0.000 2.081 235 Y HA -0.241 4.310 4.550 0.001 0.000 0.280 235 Y C 1.783 177.490 175.900 -0.321 0.000 1.163 235 Y CA 1.823 59.740 58.100 -0.306 0.000 1.135 235 Y CB -1.048 37.043 38.460 -0.616 0.000 0.970 235 Y HN 0.174 nan 8.280 nan 0.000 0.498 236 L N -0.403 120.599 121.223 -0.368 0.000 2.137 236 L HA -0.237 4.104 4.340 0.002 0.000 0.213 236 L C 2.431 179.076 176.870 -0.375 0.000 1.085 236 L CA 1.634 56.189 54.840 -0.474 0.000 0.760 236 L CB -1.358 40.450 42.059 -0.418 0.000 0.893 236 L HN 0.424 nan 8.230 nan 0.000 0.434 237 L N -1.659 119.483 121.223 -0.135 0.000 2.131 237 L HA -0.110 4.231 4.340 0.002 0.000 0.206 237 L C 2.314 179.099 176.870 -0.142 0.000 1.087 237 L CA 1.689 56.493 54.840 -0.060 0.000 0.767 237 L CB -0.706 41.358 42.059 0.008 0.000 0.917 237 L HN 0.207 nan 8.230 nan 0.000 0.441 238 T N -0.186 114.262 114.554 -0.177 0.000 2.788 238 T HA -0.166 4.185 4.350 0.002 0.000 0.268 238 T C 1.885 176.453 174.700 -0.220 0.000 1.044 238 T CA 1.823 63.825 62.100 -0.163 0.000 1.139 238 T CB -0.160 68.634 68.868 -0.124 0.000 0.867 238 T HN 0.254 nan 8.240 nan 0.000 0.454 239 M N 0.921 120.303 119.600 -0.362 0.000 2.200 239 M HA 0.142 4.623 4.480 0.002 0.000 0.265 239 M C 2.820 178.969 176.300 -0.252 0.000 1.066 239 M CA 1.008 56.087 55.300 -0.368 0.000 1.127 239 M CB -1.010 31.239 32.600 -0.585 0.000 1.379 239 M HN 0.274 nan 8.290 nan 0.000 0.420 240 A N 0.617 123.293 122.820 -0.239 0.000 2.121 240 A HA -0.124 4.197 4.320 0.002 0.000 0.218 240 A C 2.230 179.746 177.584 -0.113 0.000 1.154 240 A CA 1.349 53.284 52.037 -0.170 0.000 0.679 240 A CB -0.388 18.516 19.000 -0.159 0.000 0.795 240 A HN 0.460 nan 8.150 nan 0.000 0.458 241 K N -0.617 119.716 120.400 -0.112 0.000 2.128 241 K HA 0.027 4.348 4.320 0.002 0.000 0.202 241 K C 2.031 178.586 176.600 -0.076 0.000 1.050 241 K CA 1.057 57.297 56.287 -0.078 0.000 0.966 241 K CB -0.061 32.397 32.500 -0.070 0.000 0.759 241 K HN 0.316 nan 8.250 nan 0.000 0.454 242 K N 0.965 121.307 120.400 -0.095 0.000 2.002 242 K HA -0.114 4.206 4.320 0.002 0.000 0.209 242 K C 2.164 178.719 176.600 -0.076 0.000 1.048 242 K CA 1.446 57.684 56.287 -0.081 0.000 0.930 242 K CB -0.186 32.256 32.500 -0.097 0.000 0.714 242 K HN 0.117 nan 8.250 nan 0.000 0.438 243 A N 1.011 123.773 122.820 -0.096 0.000 1.892 243 A HA -0.201 4.120 4.320 0.002 0.000 0.218 243 A C 2.028 179.574 177.584 -0.064 0.000 1.188 243 A CA 2.128 54.114 52.037 -0.085 0.000 0.631 243 A CB -0.565 18.369 19.000 -0.109 0.000 0.822 243 A HN 0.361 nan 8.150 nan 0.000 0.447 244 L N -0.666 120.521 121.223 -0.060 0.000 2.265 244 L HA 0.246 4.587 4.340 0.002 0.000 0.195 244 L C 1.177 178.026 176.870 -0.034 0.000 1.083 244 L CA 1.080 55.894 54.840 -0.043 0.000 0.798 244 L CB -1.195 40.841 42.059 -0.038 0.000 0.989 244 L HN 0.484 nan 8.230 nan 0.000 0.472 245 K N 0.000 120.381 120.400 -0.032 0.000 2.780 245 K HA 0.000 4.321 4.320 0.002 0.000 0.191 245 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 245 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543