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 1cd1_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PSSAHGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.417 175.510 -0.155 0.000 1.280 7 N CA 0.000 53.059 53.050 0.016 0.000 0.885 7 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 8 Y N 0.700 121.037 120.300 0.063 0.000 2.602 8 Y HA 0.562 6.359 4.550 2.078 0.000 0.342 8 Y C 0.253 176.224 175.900 0.118 0.000 1.029 8 Y CA -0.521 57.642 58.100 0.106 0.000 1.080 8 Y CB 2.065 40.602 38.460 0.129 0.000 1.284 8 Y HN -0.099 nan 8.280 nan 0.000 0.485 9 T N 2.705 117.467 114.554 0.346 0.000 2.842 9 T HA 0.265 5.862 4.350 2.078 0.000 0.308 9 T C -1.366 173.602 174.700 0.448 0.000 1.041 9 T CA -0.407 61.890 62.100 0.328 0.000 0.964 9 T CB -0.170 68.841 68.868 0.238 0.000 0.972 9 T HN 0.330 nan 8.240 nan 0.000 0.460 10 F N 6.050 126.163 119.950 0.272 0.000 2.404 10 F HA 0.491 6.266 4.527 2.080 0.000 0.358 10 F C 0.541 176.484 175.800 0.238 0.000 1.120 10 F CA -1.200 56.955 58.000 0.258 0.000 1.144 10 F CB 0.414 39.539 39.000 0.208 0.000 1.133 10 F HN 0.438 nan 8.300 nan 0.000 0.495 11 R N 4.645 125.070 120.500 -0.125 0.000 2.686 11 R HA 0.687 6.274 4.340 2.078 0.000 0.286 11 R C -1.593 174.558 176.300 -0.248 0.000 0.969 11 R CA -0.937 55.111 56.100 -0.086 0.000 0.898 11 R CB 1.148 31.587 30.300 0.231 0.000 1.183 11 R HN 0.660 nan 8.270 nan 0.000 0.456 12 C N 5.163 124.339 119.300 -0.206 0.000 2.437 12 C HA 0.451 6.158 4.460 2.078 0.000 0.307 12 C C -0.625 174.366 174.990 0.001 0.000 1.093 12 C CA -0.854 58.054 59.018 -0.183 0.000 1.463 12 C CB -0.244 27.313 27.740 -0.305 0.000 1.926 12 C HN 0.680 nan 8.230 nan 0.000 0.420 13 L N 5.000 126.290 121.223 0.111 0.000 2.281 13 L HA 0.499 6.086 4.340 2.078 0.000 0.285 13 L C 0.261 177.204 176.870 0.122 0.000 1.074 13 L CA 0.773 55.697 54.840 0.141 0.000 0.817 13 L CB 0.420 42.591 42.059 0.186 0.000 1.168 13 L HN 0.793 nan 8.230 nan 0.000 0.434 14 Q N 5.148 125.014 119.800 0.110 0.000 2.309 14 Q HA 0.702 6.289 4.340 2.078 0.000 0.264 14 Q C -1.160 174.908 176.000 0.114 0.000 1.008 14 Q CA -0.683 55.178 55.803 0.097 0.000 0.853 14 Q CB 2.251 31.030 28.738 0.069 0.000 1.314 14 Q HN 0.734 nan 8.270 nan 0.000 0.448 15 M N 1.155 120.821 119.600 0.110 0.000 2.106 15 M HA 0.502 6.229 4.480 2.078 0.000 0.288 15 M C -1.433 174.958 176.300 0.151 0.000 0.941 15 M CA -0.730 54.655 55.300 0.142 0.000 0.934 15 M CB 1.936 34.613 32.600 0.129 0.000 1.551 15 M HN 0.233 nan 8.290 nan 0.000 0.437 16 S N 1.842 117.702 115.700 0.265 0.000 2.451 16 S HA 0.646 6.363 4.470 2.078 0.000 0.301 16 S C -0.364 174.456 174.600 0.366 0.000 1.116 16 S CA -0.612 57.804 58.200 0.360 0.000 1.093 16 S CB 1.809 65.523 63.200 0.856 0.000 1.017 16 S HN 0.710 nan 8.310 nan 0.000 0.482 17 S N 2.450 118.223 115.700 0.123 0.000 2.659 17 S HA 0.585 6.302 4.470 2.078 0.000 0.312 17 S C -1.345 173.322 174.600 0.112 0.000 1.114 17 S CA -0.547 57.794 58.200 0.237 0.000 1.063 17 S CB 0.211 63.557 63.200 0.244 0.000 0.996 17 S HN 0.530 nan 8.310 nan 0.000 0.478 18 F N 1.999 122.117 119.950 0.280 0.000 2.359 18 F HA 0.495 6.251 4.527 2.048 0.000 0.369 18 F C 0.894 176.922 175.800 0.379 0.000 1.084 18 F CA -0.967 57.238 58.000 0.342 0.000 1.096 18 F CB 0.923 40.118 39.000 0.325 0.000 1.335 18 F HN 0.700 nan 8.300 nan 0.000 0.457 19 A N 2.957 126.021 122.820 0.406 0.000 1.984 19 A HA 0.201 5.768 4.320 2.078 0.000 0.214 19 A C 0.430 177.943 177.584 -0.117 0.000 1.173 19 A CA 1.090 53.214 52.037 0.146 0.000 0.673 19 A CB -0.324 18.635 19.000 -0.069 0.000 0.830 19 A HN 0.773 nan 8.150 nan 0.000 0.453 20 N N -3.974 114.572 118.700 -0.257 0.000 3.227 20 N HA 0.237 6.224 4.740 2.078 0.000 0.241 20 N C -0.115 175.106 175.510 -0.482 0.000 1.480 20 N CA -0.695 51.824 53.050 -0.885 0.000 0.886 20 N CB 0.254 38.472 38.487 -0.447 0.000 1.406 20 N HN -0.065 nan 8.380 nan 0.000 0.514 21 R N -0.524 119.694 120.500 -0.470 0.000 2.204 21 R HA -0.130 5.457 4.340 2.078 0.000 0.253 21 R C 0.091 176.421 176.300 0.051 0.000 1.172 21 R CA 2.019 58.118 56.100 -0.002 0.000 0.994 21 R CB -0.507 29.799 30.300 0.010 0.000 0.874 21 R HN 0.745 nan 8.270 nan 0.000 0.462 22 S N -2.948 112.767 115.700 0.026 0.000 2.843 22 S HA 0.172 5.889 4.470 2.078 0.000 0.249 22 S C -0.848 173.841 174.600 0.149 0.000 1.047 22 S CA -0.891 57.346 58.200 0.061 0.000 1.042 22 S CB 0.040 63.264 63.200 0.040 0.000 0.936 22 S HN 0.432 nan 8.310 nan 0.000 0.531 23 W N 1.830 123.077 121.300 -0.087 0.000 2.525 23 W HA 0.579 6.475 4.660 2.061 0.000 0.294 23 W C -1.368 175.068 176.519 -0.139 0.000 1.044 23 W CA -0.012 57.272 57.345 -0.102 0.000 1.169 23 W CB 0.986 30.389 29.460 -0.095 0.000 1.042 23 W HN 0.103 nan 8.180 nan 0.000 0.316 24 S N 3.861 119.359 115.700 -0.336 0.000 2.542 24 S HA 0.703 6.420 4.470 2.078 0.000 0.293 24 S C -1.154 172.996 174.600 -0.750 0.000 1.089 24 S CA -0.898 56.969 58.200 -0.556 0.000 0.961 24 S CB 2.425 65.199 63.200 -0.710 0.000 1.062 24 S HN 0.413 nan 8.310 nan 0.000 0.483 25 R N 1.301 121.411 120.500 -0.651 0.000 2.533 25 R HA 0.523 6.110 4.340 2.078 0.000 0.288 25 R C -1.513 174.610 176.300 -0.295 0.000 1.039 25 R CA -0.291 55.503 56.100 -0.510 0.000 0.909 25 R CB 1.483 31.464 30.300 -0.531 0.000 1.195 25 R HN 0.725 nan 8.270 nan 0.000 0.438 26 T N 1.177 115.580 114.554 -0.250 0.000 2.864 26 T HA 0.449 6.046 4.350 2.078 0.000 0.299 26 T C -1.041 173.559 174.700 -0.166 0.000 1.011 26 T CA -0.689 61.331 62.100 -0.133 0.000 0.975 26 T CB 1.081 69.919 68.868 -0.051 0.000 0.962 26 T HN 0.568 nan 8.240 nan 0.000 0.448 27 D N 2.136 122.489 120.400 -0.079 0.000 2.392 27 D HA 0.825 6.712 4.640 2.078 0.000 0.246 27 D C -0.398 175.920 176.300 0.030 0.000 1.013 27 D CA -0.485 53.484 54.000 -0.051 0.000 0.993 27 D CB 1.954 42.752 40.800 -0.002 0.000 1.219 27 D HN 0.596 nan 8.370 nan 0.000 0.538 28 S N -0.622 115.138 115.700 0.099 0.000 2.638 28 S HA 0.787 6.504 4.470 2.078 0.000 0.274 28 S C -1.608 173.071 174.600 0.132 0.000 1.157 28 S CA -0.825 57.453 58.200 0.130 0.000 0.826 28 S CB 2.060 65.360 63.200 0.166 0.000 1.139 28 S HN 0.310 nan 8.310 nan 0.000 0.474 29 V N 1.600 121.577 119.914 0.106 0.000 2.823 29 V HA 0.643 6.010 4.120 2.078 0.000 0.296 29 V C -1.271 174.808 176.094 -0.025 0.000 1.250 29 V CA -0.512 61.819 62.300 0.051 0.000 0.939 29 V CB 1.735 33.632 31.823 0.123 0.000 1.062 29 V HN 0.989 nan 8.190 nan 0.000 0.433 30 V N 4.599 124.411 119.914 -0.170 0.000 2.667 30 V HA 0.889 6.256 4.120 2.078 0.000 0.308 30 V C -1.381 174.474 176.094 -0.398 0.000 1.048 30 V CA -0.447 61.724 62.300 -0.214 0.000 0.928 30 V CB 2.038 33.706 31.823 -0.258 0.000 1.004 30 V HN 0.864 nan 8.190 nan 0.000 0.444 31 W N 3.874 125.141 121.300 -0.055 0.000 2.844 31 W HA 0.751 6.657 4.660 2.076 0.000 0.340 31 W C -0.850 175.783 176.519 0.190 0.000 1.093 31 W CA -0.735 56.664 57.345 0.089 0.000 1.212 31 W CB 2.083 31.605 29.460 0.103 0.000 1.422 31 W HN 0.658 nan 8.180 nan 0.000 0.515 32 L N 3.701 125.241 121.223 0.529 0.000 2.353 32 L HA 0.785 6.372 4.340 2.078 0.000 0.270 32 L C 0.514 177.712 176.870 0.546 0.000 1.003 32 L CA 0.758 55.951 54.840 0.588 0.000 0.862 32 L CB 0.426 42.807 42.059 0.537 0.000 1.221 32 L HN 0.813 nan 8.230 nan 0.000 0.430 33 G N 4.452 113.577 108.800 0.541 0.000 2.543 33 G HA2 -0.381 4.826 3.960 2.078 0.000 0.286 33 G HA3 -0.381 4.826 3.960 2.078 0.000 0.286 33 G C 0.147 175.330 174.900 0.472 0.000 1.153 33 G CA 0.595 45.994 45.100 0.498 0.000 0.968 33 G HN 1.048 nan 8.290 nan 0.000 0.544 34 D N 0.333 121.037 120.400 0.506 0.000 2.670 34 D HA 0.493 6.380 4.640 2.078 0.000 0.255 34 D C 0.428 177.142 176.300 0.690 0.000 1.286 34 D CA -0.246 54.092 54.000 0.563 0.000 0.830 34 D CB 0.044 41.154 40.800 0.517 0.000 1.065 34 D HN 0.546 nan 8.370 nan 0.000 0.486 35 L N 0.651 122.245 121.223 0.618 0.000 2.356 35 L HA 0.398 5.985 4.340 2.078 0.000 0.277 35 L C -0.161 176.802 176.870 0.155 0.000 0.996 35 L CA -0.984 54.083 54.840 0.378 0.000 0.822 35 L CB 2.410 44.653 42.059 0.307 0.000 1.256 35 L HN 0.130 nan 8.230 nan 0.000 0.413 36 Q N 1.178 120.811 119.800 -0.278 0.000 2.304 36 Q HA 0.152 5.739 4.340 2.078 0.000 0.260 36 Q C 0.496 176.233 176.000 -0.439 0.000 0.965 36 Q CA -0.010 55.328 55.803 -0.775 0.000 0.898 36 Q CB 1.333 29.409 28.738 -1.104 0.000 1.196 36 Q HN 0.821 nan 8.270 nan 0.000 0.402 37 T N 0.010 114.359 114.554 -0.342 0.000 2.990 37 T HA 0.191 5.788 4.350 2.078 0.000 0.249 37 T C -0.118 174.303 174.700 -0.465 0.000 1.039 37 T CA 0.204 62.066 62.100 -0.397 0.000 1.036 37 T CB 0.156 68.916 68.868 -0.180 0.000 0.994 37 T HN 0.679 nan 8.240 nan 0.000 0.489 38 H N -0.217 118.734 119.070 -0.197 0.000 2.990 38 H HA 0.827 6.630 4.556 2.078 0.000 0.343 38 H C -0.783 174.486 175.328 -0.098 0.000 1.270 38 H CA -1.084 54.921 56.048 -0.073 0.000 1.118 38 H CB 1.548 31.334 29.762 0.040 0.000 1.861 38 H HN 0.125 nan 8.280 nan 0.000 0.544 39 R N 0.857 121.441 120.500 0.141 0.000 2.668 39 R HA 0.320 5.907 4.340 2.078 0.000 0.272 39 R C -2.030 174.407 176.300 0.228 0.000 1.019 39 R CA -0.770 55.400 56.100 0.118 0.000 0.894 39 R CB 1.932 32.269 30.300 0.061 0.000 1.228 39 R HN 0.671 nan 8.270 nan 0.000 0.460 40 W N 4.029 125.339 121.300 0.017 0.000 2.409 40 W HA 0.264 6.175 4.660 2.085 0.000 0.285 40 W C -0.891 175.629 176.519 0.002 0.000 1.030 40 W CA -0.735 56.618 57.345 0.014 0.000 1.330 40 W CB 0.932 30.396 29.460 0.007 0.000 1.236 40 W HN 0.558 nan 8.180 nan 0.000 0.341 41 S N 1.417 117.260 115.700 0.238 0.000 2.562 41 S HA -0.032 5.685 4.470 2.078 0.000 0.281 41 S C 1.112 175.633 174.600 -0.132 0.000 1.333 41 S CA 0.119 58.341 58.200 0.037 0.000 1.052 41 S CB 1.513 64.747 63.200 0.057 0.000 0.884 41 S HN 0.520 nan 8.310 nan 0.000 0.506 42 N N 2.084 120.667 118.700 -0.196 0.000 2.137 42 N HA -0.219 5.768 4.740 2.078 0.000 0.190 42 N C 1.377 176.738 175.510 -0.248 0.000 1.017 42 N CA 1.960 54.827 53.050 -0.304 0.000 0.859 42 N CB -0.243 38.080 38.487 -0.274 0.000 1.002 42 N HN 0.828 nan 8.380 nan 0.000 0.428 43 D N -1.251 119.063 120.400 -0.143 0.000 2.224 43 D HA -0.051 5.836 4.640 2.078 0.000 0.205 43 D C 0.345 176.633 176.300 -0.021 0.000 0.965 43 D CA 0.348 54.296 54.000 -0.086 0.000 0.852 43 D CB -0.558 40.208 40.800 -0.056 0.000 0.947 43 D HN 0.040 nan 8.370 nan 0.000 0.494 44 S N -0.481 115.245 115.700 0.045 0.000 2.548 44 S HA 0.438 6.155 4.470 2.078 0.000 0.277 44 S C 0.933 175.715 174.600 0.304 0.000 1.315 44 S CA -0.089 58.217 58.200 0.177 0.000 1.050 44 S CB 1.348 64.718 63.200 0.283 0.000 0.918 44 S HN 0.328 nan 8.310 nan 0.000 0.497 45 A N 3.462 126.446 122.820 0.275 0.000 2.123 45 A HA 0.226 5.793 4.320 2.078 0.000 0.214 45 A C 1.010 178.880 177.584 0.476 0.000 1.152 45 A CA 0.817 53.055 52.037 0.335 0.000 0.728 45 A CB -0.295 18.807 19.000 0.170 0.000 0.814 45 A HN 0.823 nan 8.150 nan 0.000 0.464 46 T N -2.779 111.973 114.554 0.329 0.000 2.907 46 T HA 0.644 6.241 4.350 2.078 0.000 0.292 46 T C -0.505 173.987 174.700 -0.347 0.000 1.043 46 T CA -0.777 61.309 62.100 -0.023 0.000 1.003 46 T CB 1.096 69.948 68.868 -0.027 0.000 1.084 46 T HN -0.025 nan 8.240 nan 0.000 0.483 47 I N 2.608 122.734 120.570 -0.740 0.000 2.618 47 I HA 0.243 5.660 4.170 2.078 0.000 0.284 47 I C 0.795 176.829 176.117 -0.139 0.000 1.146 47 I CA 0.536 61.501 61.300 -0.560 0.000 1.425 47 I CB 0.677 38.484 38.000 -0.321 0.000 1.383 47 I HN 0.659 nan 8.210 nan 0.000 0.562 48 S N 6.079 121.754 115.700 -0.042 0.000 2.508 48 S HA 0.554 6.271 4.470 2.078 0.000 0.284 48 S C -0.342 174.273 174.600 0.025 0.000 1.192 48 S CA -0.559 57.593 58.200 -0.079 0.000 1.070 48 S CB 0.585 63.768 63.200 -0.027 0.000 1.004 48 S HN 0.176 nan 8.310 nan 0.000 0.493 49 F N 2.039 121.900 119.950 -0.149 0.000 2.375 49 F HA 0.353 6.126 4.527 2.078 0.000 0.333 49 F C 1.797 177.407 175.800 -0.317 0.000 1.104 49 F CA -1.367 56.418 58.000 -0.357 0.000 1.149 49 F CB 0.722 39.467 39.000 -0.425 0.000 1.190 49 F HN 0.627 nan 8.300 nan 0.000 0.533 50 T N -1.099 113.322 114.554 -0.221 0.000 3.296 50 T HA 0.388 5.985 4.350 2.078 0.000 0.285 50 T C -0.089 174.392 174.700 -0.365 0.000 1.014 50 T CA -0.356 61.597 62.100 -0.245 0.000 0.920 50 T CB -0.165 68.550 68.868 -0.255 0.000 1.143 50 T HN 0.308 nan 8.240 nan 0.000 0.522 51 K N 0.761 120.887 120.400 -0.456 0.000 2.597 51 K HA 0.395 5.962 4.320 2.078 0.000 0.282 51 K C -2.733 173.530 176.600 -0.561 0.000 0.975 51 K CA -1.811 54.066 56.287 -0.682 0.000 0.867 51 K CB 1.569 33.290 32.500 -1.298 0.000 1.465 51 K HN -0.295 nan 8.250 nan 0.000 0.417 52 P HA -0.075 nan 4.420 nan 0.000 0.216 52 P C 0.504 177.681 177.300 -0.206 0.000 1.153 52 P CA 1.207 64.188 63.100 -0.199 0.000 0.848 52 P CB 0.055 31.733 31.700 -0.036 0.000 0.787 53 W N -1.484 119.665 121.300 -0.252 0.000 3.121 53 W HA 0.438 6.345 4.660 2.079 0.000 0.441 53 W C -0.260 175.958 176.519 -0.503 0.000 0.878 53 W CA -0.334 56.812 57.345 -0.332 0.000 2.101 53 W CB -1.078 28.228 29.460 -0.257 0.000 1.067 53 W HN -0.138 nan 8.180 nan 0.000 0.834 54 S N 0.793 115.988 115.700 -0.842 0.000 2.603 54 S HA -0.122 5.595 4.470 2.078 0.000 0.220 54 S C 1.529 175.383 174.600 -1.243 0.000 0.967 54 S CA 0.501 58.036 58.200 -1.107 0.000 0.920 54 S CB -0.031 62.264 63.200 -1.507 0.000 0.773 54 S HN 0.434 nan 8.310 nan 0.000 0.529 55 Q N 0.801 119.881 119.800 -1.199 0.000 2.319 55 Q HA 0.277 5.864 4.340 2.078 0.000 0.202 55 Q C 1.233 176.967 176.000 -0.444 0.000 0.896 55 Q CA 0.347 55.566 55.803 -0.972 0.000 0.942 55 Q CB 0.003 28.321 28.738 -0.700 0.000 1.083 55 Q HN 0.510 nan 8.270 nan 0.000 0.510 56 G N 1.670 110.184 108.800 -0.476 0.000 2.574 56 G HA2 -0.307 4.900 3.960 2.078 0.000 0.286 56 G HA3 -0.307 4.900 3.960 2.078 0.000 0.286 56 G C 0.060 174.798 174.900 -0.269 0.000 1.212 56 G CA 0.239 45.044 45.100 -0.490 0.000 0.979 56 G HN 0.285 nan 8.290 nan 0.000 0.557 57 K N 0.492 120.762 120.400 -0.218 0.000 2.514 57 K HA 0.378 5.945 4.320 2.078 0.000 0.207 57 K C 0.752 177.330 176.600 -0.036 0.000 1.035 57 K CA -0.183 56.036 56.287 -0.114 0.000 1.113 57 K CB 0.112 32.548 32.500 -0.107 0.000 0.846 57 K HN 0.419 nan 8.250 nan 0.000 0.491 58 L N 2.469 123.696 121.223 0.006 0.000 2.410 58 L HA 0.077 5.664 4.340 2.078 0.000 0.273 58 L C 0.611 177.561 176.870 0.134 0.000 1.152 58 L CA -0.006 54.916 54.840 0.138 0.000 0.855 58 L CB 0.677 42.931 42.059 0.325 0.000 1.129 58 L HN 0.110 nan 8.230 nan 0.000 0.463 59 S N 1.899 117.683 115.700 0.140 0.000 2.580 59 S HA 0.150 5.867 4.470 2.078 0.000 0.274 59 S C 0.797 175.513 174.600 0.194 0.000 1.329 59 S CA -0.997 57.275 58.200 0.120 0.000 1.036 59 S CB 0.988 64.245 63.200 0.095 0.000 0.919 59 S HN 0.581 nan 8.310 nan 0.000 0.515 60 N N 2.973 121.776 118.700 0.172 0.000 2.005 60 N HA -0.244 5.743 4.740 2.078 0.000 0.199 60 N C 1.577 177.224 175.510 0.228 0.000 1.054 60 N CA 1.902 55.091 53.050 0.232 0.000 0.864 60 N CB -1.090 37.492 38.487 0.159 0.000 1.063 60 N HN 0.751 nan 8.380 nan 0.000 0.428 61 Q N 0.375 120.259 119.800 0.141 0.000 2.224 61 Q HA -0.179 5.408 4.340 2.078 0.000 0.213 61 Q C 1.900 177.962 176.000 0.104 0.000 0.998 61 Q CA 1.655 57.517 55.803 0.098 0.000 0.895 61 Q CB -0.296 28.482 28.738 0.067 0.000 0.926 61 Q HN 0.440 nan 8.270 nan 0.000 0.417 62 Q N -1.318 118.567 119.800 0.141 0.000 2.212 62 Q HA -0.052 5.535 4.340 2.078 0.000 0.199 62 Q C 1.612 177.718 176.000 0.178 0.000 0.950 62 Q CA 0.613 56.496 55.803 0.135 0.000 0.863 62 Q CB -0.267 28.554 28.738 0.139 0.000 0.944 62 Q HN 0.652 nan 8.270 nan 0.000 0.465 63 W N 1.909 123.274 121.300 0.109 0.000 2.381 63 W HA -0.146 5.762 4.660 2.078 0.000 0.301 63 W C 0.997 177.586 176.519 0.117 0.000 1.205 63 W CA 1.210 58.642 57.345 0.145 0.000 1.285 63 W CB 0.214 29.796 29.460 0.203 0.000 1.133 63 W HN 0.185 nan 8.180 nan 0.000 0.521 64 E N 0.477 120.702 120.200 0.041 0.000 2.150 64 E HA -0.234 5.363 4.350 2.078 0.000 0.193 64 E C 1.912 178.460 176.600 -0.087 0.000 0.985 64 E CA 1.081 57.454 56.400 -0.045 0.000 0.814 64 E CB -0.199 29.557 29.700 0.093 0.000 0.752 64 E HN -0.008 nan 8.360 nan 0.000 0.466 65 K N 0.810 121.182 120.400 -0.047 0.000 2.167 65 K HA -0.070 5.497 4.320 2.078 0.000 0.203 65 K C 1.832 178.399 176.600 -0.056 0.000 1.052 65 K CA 0.292 56.562 56.287 -0.028 0.000 0.956 65 K CB -0.102 32.391 32.500 -0.011 0.000 0.735 65 K HN 0.013 nan 8.250 nan 0.000 0.451 66 L N 1.185 122.313 121.223 -0.158 0.000 2.072 66 L HA -0.062 5.525 4.340 2.078 0.000 0.205 66 L C 2.206 178.938 176.870 -0.229 0.000 1.079 66 L CA 1.786 56.506 54.840 -0.200 0.000 0.752 66 L CB -0.732 41.165 42.059 -0.270 0.000 0.906 66 L HN 0.363 nan 8.230 nan 0.000 0.436 67 Q N -1.585 117.929 119.800 -0.477 0.000 2.224 67 Q HA -0.276 5.311 4.340 2.078 0.000 0.203 67 Q C 2.227 178.138 176.000 -0.149 0.000 0.970 67 Q CA 1.527 57.076 55.803 -0.423 0.000 0.865 67 Q CB -0.396 27.963 28.738 -0.631 0.000 0.922 67 Q HN 0.744 nan 8.270 nan 0.000 0.445 68 H N 0.241 119.215 119.070 -0.160 0.000 2.353 68 H HA -0.105 5.699 4.556 2.080 0.000 0.300 68 H C 1.983 177.275 175.328 -0.060 0.000 1.090 68 H CA 1.653 57.659 56.048 -0.070 0.000 1.327 68 H CB -0.042 29.680 29.762 -0.068 0.000 1.383 68 H HN 0.332 nan 8.280 nan 0.000 0.508 69 M N -0.135 119.331 119.600 -0.223 0.000 2.088 69 M HA -0.237 5.490 4.480 2.078 0.000 0.256 69 M C 2.286 178.344 176.300 -0.404 0.000 1.071 69 M CA 1.915 56.982 55.300 -0.388 0.000 1.097 69 M CB -0.639 31.622 32.600 -0.566 0.000 1.315 69 M HN 0.183 nan 8.290 nan 0.000 0.406 70 F N 0.351 120.287 119.950 -0.024 0.000 2.234 70 F HA -0.170 5.603 4.527 2.076 0.000 0.299 70 F C 2.602 178.651 175.800 0.414 0.000 1.087 70 F CA 1.176 59.315 58.000 0.231 0.000 1.340 70 F CB -0.704 38.376 39.000 0.133 0.000 1.031 70 F HN 0.234 nan 8.300 nan 0.000 0.500 71 Q N -0.275 119.736 119.800 0.353 0.000 2.167 71 Q HA -0.119 5.468 4.340 2.078 0.000 0.202 71 Q C 2.377 178.428 176.000 0.085 0.000 0.970 71 Q CA 1.410 57.425 55.803 0.352 0.000 0.855 71 Q CB -0.269 28.572 28.738 0.171 0.000 0.911 71 Q HN 0.309 nan 8.270 nan 0.000 0.438 72 V N 0.024 119.883 119.914 -0.091 0.000 2.407 72 V HA -0.230 5.137 4.120 2.078 0.000 0.245 72 V C 1.918 178.027 176.094 0.025 0.000 1.041 72 V CA 1.567 63.807 62.300 -0.100 0.000 1.040 72 V CB -0.653 31.037 31.823 -0.221 0.000 0.671 72 V HN 0.381 nan 8.190 nan 0.000 0.455 73 Y N 1.727 121.989 120.300 -0.065 0.000 2.128 73 Y HA -0.281 5.518 4.550 2.081 0.000 0.284 73 Y C 2.641 178.605 175.900 0.108 0.000 1.154 73 Y CA 2.182 60.286 58.100 0.006 0.000 1.149 73 Y CB -0.552 37.885 38.460 -0.039 0.000 0.976 73 Y HN 0.085 nan 8.280 nan 0.000 0.505 74 R N 0.362 120.727 120.500 -0.225 0.000 2.113 74 R HA -0.198 5.389 4.340 2.078 0.000 0.231 74 R C 2.480 178.681 176.300 -0.165 0.000 1.129 74 R CA 2.998 58.902 56.100 -0.328 0.000 0.915 74 R CB -0.994 29.158 30.300 -0.247 0.000 0.837 74 R HN 0.454 nan 8.270 nan 0.000 0.430 75 V N -1.154 118.700 119.914 -0.100 0.000 2.527 75 V HA -0.246 5.121 4.120 2.078 0.000 0.255 75 V C 2.030 178.099 176.094 -0.042 0.000 1.081 75 V CA 2.508 64.768 62.300 -0.066 0.000 1.092 75 V CB -0.623 31.176 31.823 -0.040 0.000 0.673 75 V HN 0.419 nan 8.190 nan 0.000 0.470 76 S N -0.091 115.588 115.700 -0.034 0.000 2.355 76 S HA -0.020 5.697 4.470 2.078 0.000 0.216 76 S C 1.696 176.303 174.600 0.013 0.000 1.037 76 S CA 0.968 59.168 58.200 0.001 0.000 0.955 76 S CB -0.492 62.736 63.200 0.047 0.000 0.877 76 S HN 0.830 nan 8.310 nan 0.000 0.488 77 F N 2.693 122.533 119.950 -0.184 0.000 2.091 77 F HA -0.168 5.613 4.527 2.089 0.000 0.299 77 F C 2.110 177.881 175.800 -0.048 0.000 1.103 77 F CA 2.356 60.271 58.000 -0.141 0.000 1.228 77 F CB -1.199 37.579 39.000 -0.369 0.000 0.984 77 F HN 0.197 nan 8.300 nan 0.000 0.477 78 T N 1.903 116.402 114.554 -0.093 0.000 2.720 78 T HA -0.248 5.349 4.350 2.078 0.000 0.268 78 T C 1.933 176.604 174.700 -0.048 0.000 1.037 78 T CA 1.958 64.023 62.100 -0.060 0.000 1.144 78 T CB -0.517 68.366 68.868 0.025 0.000 0.864 78 T HN 0.538 nan 8.240 nan 0.000 0.444 79 R N 1.467 121.934 120.500 -0.055 0.000 2.092 79 R HA -0.058 5.529 4.340 2.078 0.000 0.231 79 R C 1.528 177.781 176.300 -0.080 0.000 1.119 79 R CA 1.781 57.857 56.100 -0.039 0.000 0.970 79 R CB -0.451 29.834 30.300 -0.026 0.000 0.864 79 R HN 0.176 nan 8.270 nan 0.000 0.440 80 D N 0.783 121.106 120.400 -0.128 0.000 2.269 80 D HA -0.012 5.875 4.640 2.078 0.000 0.208 80 D C 1.865 178.026 176.300 -0.231 0.000 0.963 80 D CA 0.552 54.466 54.000 -0.143 0.000 0.864 80 D CB 0.079 40.811 40.800 -0.114 0.000 0.936 80 D HN 0.206 nan 8.370 nan 0.000 0.505 81 I N 0.893 121.238 120.570 -0.375 0.000 2.315 81 I HA -0.201 5.216 4.170 2.078 0.000 0.248 81 I C 2.110 178.029 176.117 -0.330 0.000 1.117 81 I CA 1.047 62.042 61.300 -0.508 0.000 1.404 81 I CB -0.900 36.513 38.000 -0.978 0.000 1.071 81 I HN 0.108 nan 8.210 nan 0.000 0.419 82 Q N 0.179 119.875 119.800 -0.174 0.000 2.096 82 Q HA -0.216 5.371 4.340 2.078 0.000 0.204 82 Q C 2.203 178.145 176.000 -0.097 0.000 0.982 82 Q CA 1.359 57.120 55.803 -0.070 0.000 0.850 82 Q CB -0.131 28.624 28.738 0.028 0.000 0.901 82 Q HN 0.468 nan 8.270 nan 0.000 0.422 83 E N 0.819 120.960 120.200 -0.099 0.000 2.072 83 E HA -0.152 5.445 4.350 2.078 0.000 0.191 83 E C 2.034 178.567 176.600 -0.113 0.000 0.985 83 E CA 0.479 56.828 56.400 -0.084 0.000 0.801 83 E CB -0.093 29.566 29.700 -0.068 0.000 0.750 83 E HN 0.351 nan 8.360 nan 0.000 0.452 84 L N 0.784 121.923 121.223 -0.141 0.000 1.997 84 L HA -0.249 5.337 4.340 2.078 0.000 0.216 84 L C 2.498 179.267 176.870 -0.170 0.000 1.074 84 L CA 1.447 56.206 54.840 -0.135 0.000 0.763 84 L CB -0.374 41.582 42.059 -0.172 0.000 0.890 84 L HN 0.063 nan 8.230 nan 0.000 0.434 85 V N -0.153 119.616 119.914 -0.242 0.000 2.469 85 V HA -0.310 5.057 4.120 2.078 0.000 0.251 85 V C 2.397 178.312 176.094 -0.299 0.000 1.064 85 V CA 1.810 63.914 62.300 -0.325 0.000 1.066 85 V CB -0.607 30.937 31.823 -0.466 0.000 0.667 85 V HN 0.461 nan 8.190 nan 0.000 0.461 86 K N -0.350 119.930 120.400 -0.200 0.000 2.283 86 K HA -0.043 5.524 4.320 2.078 0.000 0.202 86 K C 1.309 177.805 176.600 -0.174 0.000 1.048 86 K CA 1.158 57.354 56.287 -0.152 0.000 0.948 86 K CB -0.151 32.295 32.500 -0.090 0.000 0.742 86 K HN 0.422 nan 8.250 nan 0.000 0.458 87 M N 0.407 119.890 119.600 -0.195 0.000 2.723 87 M HA 0.176 5.903 4.480 2.078 0.000 0.270 87 M C 0.220 176.272 176.300 -0.413 0.000 1.282 87 M CA 0.172 55.356 55.300 -0.193 0.000 0.995 87 M CB 0.501 33.047 32.600 -0.090 0.000 1.430 87 M HN -0.029 nan 8.290 nan 0.000 0.477 88 M N 0.845 120.136 119.600 -0.514 0.000 3.028 88 M HA 0.331 6.057 4.480 2.078 0.000 0.296 88 M C -0.739 175.115 176.300 -0.743 0.000 1.314 88 M CA -0.030 54.716 55.300 -0.923 0.000 1.383 88 M CB 0.319 32.433 32.600 -0.810 0.000 1.128 88 M HN 0.082 nan 8.290 nan 0.000 0.544 89 S N 2.174 117.496 115.700 -0.630 0.000 2.621 89 S HA 0.664 6.381 4.470 2.078 0.000 0.302 89 S C -1.835 172.587 174.600 -0.297 0.000 1.093 89 S CA -1.320 56.671 58.200 -0.348 0.000 1.017 89 S CB 1.575 64.668 63.200 -0.179 0.000 1.077 89 S HN 0.509 nan 8.310 nan 0.000 0.517 90 P HA 0.112 nan 4.420 nan 0.000 0.228 90 P C -0.161 177.074 177.300 -0.109 0.000 1.166 90 P CA 0.316 63.365 63.100 -0.086 0.000 0.812 90 P CB 0.197 31.891 31.700 -0.009 0.000 0.857 91 K N 1.878 122.215 120.400 -0.106 0.000 2.620 91 K HA -0.007 5.560 4.320 2.078 0.000 0.234 91 K C 0.192 176.700 176.600 -0.154 0.000 1.194 91 K CA 0.252 56.501 56.287 -0.064 0.000 1.186 91 K CB -0.838 31.705 32.500 0.072 0.000 1.270 91 K HN 0.133 nan 8.250 nan 0.000 0.235 92 E N 1.920 122.035 120.200 -0.143 0.000 2.159 92 E HA -0.043 5.554 4.350 2.078 0.000 0.272 92 E C -0.657 175.909 176.600 -0.056 0.000 1.138 92 E CA 0.429 56.744 56.400 -0.142 0.000 0.915 92 E CB 0.161 29.796 29.700 -0.108 0.000 1.028 92 E HN 0.144 nan 8.360 nan 0.000 0.423 93 D N 4.912 125.290 120.400 -0.036 0.000 2.968 93 D HA -0.030 5.857 4.640 2.078 0.000 0.301 93 D C 0.045 176.399 176.300 0.089 0.000 1.226 93 D CA -0.260 53.763 54.000 0.038 0.000 0.746 93 D CB 0.113 40.942 40.800 0.047 0.000 1.278 93 D HN 0.533 nan 8.370 nan 0.000 0.544 94 Y N 1.576 121.888 120.300 0.020 0.000 2.136 94 Y HA -0.214 4.352 4.550 0.027 0.000 0.271 94 Y C -1.359 174.591 175.900 0.083 0.000 1.252 94 Y CA 1.689 59.818 58.100 0.049 0.000 1.117 94 Y CB -1.385 37.098 38.460 0.039 0.000 0.932 94 Y HN 0.208 nan 8.280 nan 0.000 0.512 95 P HA 0.014 nan 4.420 nan 0.000 0.254 95 P C -0.649 176.763 177.300 0.186 0.000 1.467 95 P CA 0.627 63.872 63.100 0.242 0.000 1.281 95 P CB -1.079 30.687 31.700 0.111 0.000 1.754 96 I N -1.130 119.605 120.570 0.275 0.000 2.336 96 I HA 0.496 5.913 4.170 2.078 0.000 0.292 96 I C -0.084 176.183 176.117 0.250 0.000 0.991 96 I CA -0.730 60.673 61.300 0.172 0.000 1.227 96 I CB 1.636 39.761 38.000 0.208 0.000 1.366 96 I HN -0.109 nan 8.210 nan 0.000 0.466 97 E N 7.802 128.064 120.200 0.103 0.000 2.129 97 E HA 0.594 6.191 4.350 2.078 0.000 0.268 97 E C -0.838 175.860 176.600 0.163 0.000 0.900 97 E CA -0.441 56.061 56.400 0.170 0.000 0.755 97 E CB 2.735 32.490 29.700 0.093 0.000 1.117 97 E HN 0.670 nan 8.360 nan 0.000 0.410 98 I N 2.369 123.121 120.570 0.304 0.000 2.498 98 I HA 0.234 5.651 4.170 2.078 0.000 0.290 98 I C -0.246 176.056 176.117 0.308 0.000 1.032 98 I CA -0.737 60.766 61.300 0.338 0.000 1.073 98 I CB 1.838 40.111 38.000 0.455 0.000 1.251 98 I HN 0.190 nan 8.210 nan 0.000 0.426 99 Q N 5.561 125.515 119.800 0.258 0.000 2.345 99 Q HA 0.740 6.327 4.340 2.078 0.000 0.268 99 Q C -1.193 174.942 176.000 0.226 0.000 1.054 99 Q CA -0.687 55.244 55.803 0.214 0.000 0.835 99 Q CB 3.327 32.169 28.738 0.173 0.000 1.339 99 Q HN 0.503 nan 8.270 nan 0.000 0.447 100 L N 1.042 122.380 121.223 0.192 0.000 2.457 100 L HA 0.522 6.109 4.340 2.078 0.000 0.266 100 L C -1.347 175.632 176.870 0.183 0.000 0.979 100 L CA -0.258 54.702 54.840 0.200 0.000 0.857 100 L CB 1.699 43.851 42.059 0.156 0.000 1.213 100 L HN 0.585 nan 8.230 nan 0.000 0.418 101 S N 3.805 119.646 115.700 0.234 0.000 2.422 101 S HA 0.875 6.592 4.470 2.078 0.000 0.308 101 S C -0.334 174.433 174.600 0.279 0.000 1.097 101 S CA -0.093 58.265 58.200 0.263 0.000 1.099 101 S CB 0.967 64.352 63.200 0.307 0.000 0.976 101 S HN 0.765 nan 8.310 nan 0.000 0.471 102 A N 3.502 126.360 122.820 0.064 0.000 2.435 102 A HA 1.022 6.589 4.320 2.078 0.000 0.304 102 A C 0.275 177.534 177.584 -0.542 0.000 1.064 102 A CA -0.166 51.718 52.037 -0.255 0.000 0.727 102 A CB 1.455 20.364 19.000 -0.152 0.000 1.284 102 A HN 1.491 nan 8.150 nan 0.000 0.415 103 G N -1.232 106.964 108.800 -1.007 0.000 2.351 103 G HA2 0.558 5.765 3.960 2.078 0.000 0.279 103 G HA3 0.558 5.765 3.960 2.078 0.000 0.279 103 G C -0.815 173.618 174.900 -0.778 0.000 1.297 103 G CA 0.313 44.995 45.100 -0.696 0.000 0.886 103 G HN 2.492 nan 8.290 nan 0.000 0.493 104 c N -1.248 117.294 118.600 -0.097 0.000 2.752 104 c HA 0.783 6.600 4.570 2.078 0.000 0.360 104 c C -0.594 173.658 174.090 0.269 0.000 1.081 104 c CA -1.100 55.305 56.329 0.126 0.000 1.272 104 c CB 1.002 43.555 42.510 0.071 0.000 1.754 104 c HN 0.867 nan 8.230 nan 0.000 0.483 105 E N 3.349 123.697 120.200 0.246 0.000 2.223 105 E HA 0.259 5.856 4.350 2.078 0.000 0.282 105 E C -0.179 176.237 176.600 -0.306 0.000 1.046 105 E CA -0.046 56.338 56.400 -0.027 0.000 0.857 105 E CB 0.780 30.374 29.700 -0.177 0.000 1.055 105 E HN 0.593 nan 8.360 nan 0.000 0.409 106 M N 3.744 123.246 119.600 -0.163 0.000 2.077 106 M HA 0.222 5.949 4.480 2.078 0.000 0.348 106 M C -1.019 175.198 176.300 -0.138 0.000 1.252 106 M CA -0.339 54.891 55.300 -0.117 0.000 1.096 106 M CB -0.309 32.326 32.600 0.058 0.000 1.568 106 M HN 0.402 nan 8.290 nan 0.000 0.456 107 Y N 3.853 124.218 120.300 0.108 0.000 2.419 107 Y HA 0.384 6.181 4.550 2.078 0.000 0.328 107 Y C -1.512 174.427 175.900 0.066 0.000 1.162 107 Y CA -2.011 56.136 58.100 0.079 0.000 1.174 107 Y CB 0.109 38.610 38.460 0.068 0.000 1.228 107 Y HN 0.519 nan 8.280 nan 0.000 0.473 108 P HA -0.015 nan 4.420 nan 0.000 0.209 108 P C 1.386 178.749 177.300 0.105 0.000 1.203 108 P CA 1.804 64.981 63.100 0.129 0.000 0.916 108 P CB 0.223 31.985 31.700 0.103 0.000 0.763 109 G N -1.110 107.743 108.800 0.088 0.000 2.395 109 G HA2 -0.078 5.129 3.960 2.078 0.000 0.214 109 G HA3 -0.078 5.129 3.960 2.078 0.000 0.214 109 G C 0.848 175.788 174.900 0.067 0.000 1.177 109 G CA 0.179 45.313 45.100 0.056 0.000 0.794 109 G HN 0.266 nan 8.290 nan 0.000 0.532 110 N N 0.318 119.065 118.700 0.078 0.000 2.235 110 N HA 0.378 6.365 4.740 2.078 0.000 0.231 110 N C 0.698 176.310 175.510 0.170 0.000 1.330 110 N CA -0.071 53.030 53.050 0.085 0.000 0.898 110 N CB 0.428 38.921 38.487 0.009 0.000 1.151 110 N HN 0.319 nan 8.380 nan 0.000 0.472 111 A N 0.249 123.180 122.820 0.185 0.000 2.445 111 A HA 0.370 5.937 4.320 2.078 0.000 0.270 111 A C 0.113 177.853 177.584 0.260 0.000 1.495 111 A CA -0.274 51.869 52.037 0.176 0.000 0.840 111 A CB -0.141 18.936 19.000 0.128 0.000 1.472 111 A HN 0.672 nan 8.150 nan 0.000 0.541 112 S N -1.280 114.519 115.700 0.164 0.000 2.690 112 S HA 0.624 6.341 4.470 2.078 0.000 0.291 112 S C -0.697 173.989 174.600 0.143 0.000 1.138 112 S CA -0.706 57.550 58.200 0.092 0.000 1.013 112 S CB 1.325 64.555 63.200 0.049 0.000 1.053 112 S HN 0.591 nan 8.310 nan 0.000 0.539 113 E N 0.716 120.979 120.200 0.105 0.000 2.176 113 E HA 0.488 6.085 4.350 2.078 0.000 0.267 113 E C -0.938 175.813 176.600 0.252 0.000 0.893 113 E CA -0.515 56.020 56.400 0.226 0.000 0.761 113 E CB 2.047 31.947 29.700 0.334 0.000 1.133 113 E HN 0.628 nan 8.360 nan 0.000 0.409 114 S N 2.337 118.173 115.700 0.227 0.000 2.690 114 S HA 0.734 6.451 4.470 2.078 0.000 0.291 114 S C -0.665 174.125 174.600 0.317 0.000 1.138 114 S CA -0.710 57.587 58.200 0.161 0.000 1.013 114 S CB 0.555 63.782 63.200 0.045 0.000 1.053 114 S HN 0.447 nan 8.310 nan 0.000 0.539 115 F N -0.720 119.273 119.950 0.072 0.000 2.693 115 F HA 0.740 6.513 4.527 2.077 0.000 0.309 115 F C -1.596 174.161 175.800 -0.072 0.000 1.129 115 F CA -1.254 56.740 58.000 -0.009 0.000 0.948 115 F CB 1.212 40.198 39.000 -0.022 0.000 1.315 115 F HN 0.438 nan 8.300 nan 0.000 0.447 116 L N 3.535 124.736 121.223 -0.036 0.000 2.611 116 L HA 0.408 5.995 4.340 2.078 0.000 0.263 116 L C -1.712 175.145 176.870 -0.021 0.000 0.969 116 L CA -0.235 54.608 54.840 0.005 0.000 0.894 116 L CB 1.292 43.372 42.059 0.035 0.000 1.229 116 L HN 0.835 nan 8.230 nan 0.000 0.416 117 H N 3.020 122.278 119.070 0.313 0.000 2.569 117 H HA 0.594 6.396 4.556 2.077 0.000 0.357 117 H C -0.609 174.908 175.328 0.314 0.000 1.153 117 H CA -0.460 55.762 56.048 0.290 0.000 1.193 117 H CB 2.905 32.653 29.762 -0.023 0.000 1.602 117 H HN 0.356 nan 8.280 nan 0.000 0.523 118 V N 0.156 120.408 119.914 0.563 0.000 2.483 118 V HA 0.836 6.203 4.120 2.078 0.000 0.297 118 V C -0.575 175.792 176.094 0.454 0.000 1.027 118 V CA -0.739 61.822 62.300 0.434 0.000 0.855 118 V CB 1.079 33.130 31.823 0.380 0.000 0.995 118 V HN 0.908 nan 8.190 nan 0.000 0.424 119 A N 5.859 128.899 122.820 0.367 0.000 2.292 119 A HA 0.871 6.438 4.320 2.078 0.000 0.319 119 A C -1.054 176.737 177.584 0.345 0.000 1.206 119 A CA -0.503 51.735 52.037 0.336 0.000 0.835 119 A CB 1.042 20.190 19.000 0.246 0.000 1.164 119 A HN 1.483 nan 8.150 nan 0.000 0.505 120 F N 2.296 122.337 119.950 0.151 0.000 2.482 120 F HA 0.439 6.197 4.527 2.051 0.000 0.331 120 F C 0.460 176.337 175.800 0.129 0.000 1.115 120 F CA -0.468 57.612 58.000 0.133 0.000 0.955 120 F CB 1.446 40.503 39.000 0.095 0.000 1.136 120 F HN 0.694 nan 8.300 nan 0.000 0.452 121 Q N 4.516 123.993 119.800 -0.537 0.000 2.435 121 Q HA -0.221 5.366 4.340 2.078 0.000 0.312 121 Q C 1.258 177.194 176.000 -0.106 0.000 1.333 121 Q CA 1.282 56.854 55.803 -0.386 0.000 0.883 121 Q CB -1.942 26.468 28.738 -0.546 0.000 1.170 121 Q HN 1.489 nan 8.270 nan 0.000 0.443 122 G N -0.948 107.848 108.800 -0.006 0.000 2.228 122 G HA2 -0.372 4.835 3.960 2.078 0.000 0.270 122 G HA3 -0.372 4.835 3.960 2.078 0.000 0.270 122 G C 0.208 175.159 174.900 0.086 0.000 0.976 122 G CA 0.917 46.048 45.100 0.052 0.000 0.636 122 G HN 0.332 nan 8.290 nan 0.000 0.542 123 K N 0.116 120.580 120.400 0.107 0.000 2.156 123 K HA 0.468 6.035 4.320 2.078 0.000 0.271 123 K C -0.492 176.246 176.600 0.229 0.000 0.995 123 K CA -0.981 55.393 56.287 0.146 0.000 0.890 123 K CB 0.855 33.428 32.500 0.121 0.000 1.073 123 K HN 0.097 nan 8.250 nan 0.000 0.454 124 Y N 4.257 124.600 120.300 0.072 0.000 2.402 124 Y HA 0.135 5.931 4.550 2.076 0.000 0.333 124 Y C 0.571 176.519 175.900 0.081 0.000 1.076 124 Y CA -0.041 58.109 58.100 0.083 0.000 1.299 124 Y CB 0.414 38.895 38.460 0.035 0.000 1.197 124 Y HN 0.289 nan 8.280 nan 0.000 0.517 125 V N 3.688 123.575 119.914 -0.045 0.000 3.408 125 V HA 0.429 5.796 4.120 2.078 0.000 0.263 125 V C -0.412 175.550 176.094 -0.221 0.000 1.503 125 V CA 0.259 62.444 62.300 -0.191 0.000 1.046 125 V CB 0.067 31.853 31.823 -0.061 0.000 0.851 125 V HN 0.411 nan 8.190 nan 0.000 0.435 126 V N 1.701 121.579 119.914 -0.060 0.000 3.114 126 V HA 0.745 6.112 4.120 2.078 0.000 0.308 126 V C -0.685 175.589 176.094 0.301 0.000 1.168 126 V CA -0.497 61.847 62.300 0.073 0.000 1.015 126 V CB 2.420 34.324 31.823 0.135 0.000 1.050 126 V HN 0.853 nan 8.190 nan 0.000 0.433 127 R N 1.518 122.212 120.500 0.323 0.000 2.764 127 R HA 0.682 6.269 4.340 2.078 0.000 0.270 127 R C -2.119 174.421 176.300 0.400 0.000 1.014 127 R CA -0.639 55.694 56.100 0.389 0.000 0.904 127 R CB 2.028 32.517 30.300 0.315 0.000 1.236 127 R HN 0.521 nan 8.270 nan 0.000 0.466 128 F N 1.960 121.990 119.950 0.133 0.000 2.420 128 F HA 0.514 6.287 4.527 2.077 0.000 0.342 128 F C -1.182 174.717 175.800 0.165 0.000 1.113 128 F CA -0.606 57.321 58.000 -0.122 0.000 1.059 128 F CB 1.451 40.114 39.000 -0.560 0.000 1.128 128 F HN 0.552 nan 8.300 nan 0.000 0.475 129 W N 8.554 129.439 121.300 -0.692 0.000 2.591 129 W HA 0.400 6.307 4.660 2.078 0.000 0.311 129 W C 0.380 176.604 176.519 -0.491 0.000 1.003 129 W CA -0.211 56.894 57.345 -0.400 0.000 1.332 129 W CB 1.443 30.785 29.460 -0.196 0.000 1.272 129 W HN 0.970 nan 8.180 nan 0.000 0.412 130 G N 2.583 110.922 108.800 -0.770 0.000 5.431 130 G HA2 -0.447 4.760 3.960 2.078 0.000 0.322 130 G HA3 -0.447 4.760 3.960 2.078 0.000 0.322 130 G C 0.674 175.314 174.900 -0.434 0.000 1.370 130 G CA 1.854 46.583 45.100 -0.619 0.000 0.963 130 G HN 0.854 nan 8.290 nan 0.000 0.797 131 T N -2.491 111.748 114.554 -0.524 0.000 3.130 131 T HA 0.597 6.194 4.350 2.078 0.000 0.288 131 T C 0.247 174.700 174.700 -0.412 0.000 0.936 131 T CA 1.261 63.161 62.100 -0.333 0.000 0.897 131 T CB 0.355 69.141 68.868 -0.138 0.000 1.178 131 T HN 1.988 nan 8.240 nan 0.000 0.543 132 S N -0.289 114.993 115.700 -0.695 0.000 2.541 132 S HA 0.685 6.402 4.470 2.078 0.000 0.271 132 S C -1.674 172.693 174.600 -0.388 0.000 1.133 132 S CA -1.206 56.792 58.200 -0.337 0.000 0.876 132 S CB 0.799 63.953 63.200 -0.077 0.000 1.105 132 S HN 0.357 nan 8.310 nan 0.000 0.470 133 W N 1.903 123.165 121.300 -0.062 0.000 2.287 133 W HA 0.530 6.441 4.660 2.085 0.000 0.313 133 W C 0.314 176.849 176.519 0.026 0.000 1.267 133 W CA -0.086 57.302 57.345 0.072 0.000 1.201 133 W CB 0.730 30.294 29.460 0.173 0.000 1.196 133 W HN 0.775 nan 8.180 nan 0.000 0.536 134 Q N 1.100 121.055 119.800 0.257 0.000 2.305 134 Q HA 0.473 6.060 4.340 2.078 0.000 0.271 134 Q C -0.667 175.364 176.000 0.051 0.000 1.046 134 Q CA -1.091 54.785 55.803 0.121 0.000 0.798 134 Q CB 1.534 30.316 28.738 0.074 0.000 1.286 134 Q HN 0.173 nan 8.270 nan 0.000 0.435 135 T N 1.787 116.333 114.554 -0.013 0.000 2.867 135 T HA 0.137 5.734 4.350 2.078 0.000 0.297 135 T C -0.109 174.516 174.700 -0.125 0.000 0.989 135 T CA -0.164 61.881 62.100 -0.093 0.000 1.159 135 T CB 0.634 69.433 68.868 -0.116 0.000 0.928 135 T HN 0.412 nan 8.240 nan 0.000 0.538 136 V N 6.374 126.163 119.914 -0.208 0.000 2.716 136 V HA 0.363 5.730 4.120 2.078 0.000 0.304 136 V C -2.079 173.886 176.094 -0.216 0.000 1.053 136 V CA -2.571 59.571 62.300 -0.264 0.000 0.984 136 V CB 1.676 33.172 31.823 -0.544 0.000 1.021 136 V HN 0.665 nan 8.190 nan 0.000 0.467 137 P HA 0.227 nan 4.420 nan 0.000 0.262 137 P C 0.640 177.878 177.300 -0.102 0.000 1.182 137 P CA 1.713 64.748 63.100 -0.109 0.000 0.761 137 P CB 0.515 32.167 31.700 -0.080 0.000 0.795 138 G N 2.262 111.015 108.800 -0.079 0.000 2.254 138 G HA2 -0.184 5.023 3.960 2.078 0.000 0.225 138 G HA3 -0.184 5.023 3.960 2.078 0.000 0.225 138 G C 0.416 175.275 174.900 -0.068 0.000 1.003 138 G CA -0.070 44.997 45.100 -0.055 0.000 0.622 138 G HN 0.831 nan 8.290 nan 0.000 0.507 139 A N 2.531 125.279 122.820 -0.120 0.000 2.488 139 A HA 0.610 6.177 4.320 2.078 0.000 0.249 139 A C -0.758 176.720 177.584 -0.177 0.000 1.083 139 A CA -0.164 51.778 52.037 -0.159 0.000 0.768 139 A CB -0.015 18.857 19.000 -0.214 0.000 1.017 139 A HN 0.416 nan 8.150 nan 0.000 0.496 140 P HA -0.012 nan 4.420 nan 0.000 0.266 140 P C 0.973 178.131 177.300 -0.237 0.000 1.193 140 P CA 0.474 63.475 63.100 -0.165 0.000 0.770 140 P CB 0.591 32.188 31.700 -0.172 0.000 0.836 141 S N 1.601 117.272 115.700 -0.049 0.000 2.380 141 S HA -0.246 5.471 4.470 2.078 0.000 0.229 141 S C 1.747 176.335 174.600 -0.019 0.000 1.043 141 S CA 1.492 59.680 58.200 -0.020 0.000 1.038 141 S CB -1.645 61.589 63.200 0.058 0.000 0.872 141 S HN 0.798 nan 8.310 nan 0.000 0.456 142 W N 2.249 123.509 121.300 -0.067 0.000 2.381 142 W HA 0.139 6.063 4.660 2.106 0.000 0.301 142 W C 1.494 177.951 176.519 -0.104 0.000 1.205 142 W CA 0.098 57.392 57.345 -0.084 0.000 1.285 142 W CB -0.782 28.619 29.460 -0.099 0.000 1.133 142 W HN 0.108 nan 8.180 nan 0.000 0.521 143 L N 2.263 122.828 121.223 -1.096 0.000 2.357 143 L HA -0.234 5.353 4.340 2.078 0.000 0.220 143 L C 1.502 178.153 176.870 -0.366 0.000 1.123 143 L CA 1.877 56.197 54.840 -0.866 0.000 0.782 143 L CB -1.600 39.917 42.059 -0.904 0.000 0.910 143 L HN 0.161 nan 8.230 nan 0.000 0.442 144 D N -1.088 119.173 120.400 -0.233 0.000 2.178 144 D HA -0.173 5.714 4.640 2.078 0.000 0.202 144 D C 2.392 178.653 176.300 -0.065 0.000 0.974 144 D CA 0.697 54.625 54.000 -0.120 0.000 0.841 144 D CB 0.094 40.845 40.800 -0.082 0.000 0.953 144 D HN 0.304 nan 8.370 nan 0.000 0.478 145 L N 0.060 121.262 121.223 -0.036 0.000 2.209 145 L HA 0.006 5.593 4.340 2.078 0.000 0.207 145 L C -0.679 176.181 176.870 -0.016 0.000 1.094 145 L CA 0.660 55.497 54.840 -0.006 0.000 0.790 145 L CB -0.579 41.494 42.059 0.023 0.000 0.932 145 L HN -0.021 nan 8.230 nan 0.000 0.447 146 P HA -0.147 nan 4.420 nan 0.000 0.214 146 P C 1.625 178.878 177.300 -0.079 0.000 1.162 146 P CA 1.338 64.409 63.100 -0.049 0.000 0.874 146 P CB -0.066 31.603 31.700 -0.052 0.000 0.784 147 I N -2.108 118.403 120.570 -0.098 0.000 2.423 147 I HA -0.159 5.258 4.170 2.078 0.000 0.254 147 I C 1.997 178.107 176.117 -0.011 0.000 1.151 147 I CA 1.725 62.982 61.300 -0.072 0.000 1.421 147 I CB -1.122 36.854 38.000 -0.039 0.000 1.079 147 I HN -0.190 nan 8.210 nan 0.000 0.431 148 K N 0.914 121.306 120.400 -0.012 0.000 2.116 148 K HA 0.040 5.607 4.320 2.078 0.000 0.203 148 K C 1.953 178.563 176.600 0.017 0.000 1.052 148 K CA 1.067 57.362 56.287 0.014 0.000 0.952 148 K CB 0.099 32.603 32.500 0.006 0.000 0.729 148 K HN 0.332 nan 8.250 nan 0.000 0.446 149 V N 1.379 121.293 119.914 -0.001 0.000 3.129 149 V HA -0.122 5.245 4.120 2.078 0.000 0.259 149 V C 1.948 178.042 176.094 -0.000 0.000 1.116 149 V CA 0.783 63.084 62.300 0.002 0.000 1.127 149 V CB 0.056 31.875 31.823 -0.007 0.000 0.742 149 V HN 0.290 nan 8.190 nan 0.000 0.474 150 L N -0.142 121.068 121.223 -0.022 0.000 2.127 150 L HA 0.033 5.620 4.340 2.078 0.000 0.203 150 L C 2.111 179.020 176.870 0.066 0.000 1.080 150 L CA 1.022 55.834 54.840 -0.047 0.000 0.768 150 L CB -0.255 41.678 42.059 -0.209 0.000 0.924 150 L HN 0.280 nan 8.230 nan 0.000 0.444 151 N N 0.323 119.093 118.700 0.116 0.000 2.635 151 N HA -0.095 5.892 4.740 2.078 0.000 0.191 151 N C 1.302 176.904 175.510 0.153 0.000 1.155 151 N CA 0.971 54.148 53.050 0.211 0.000 0.927 151 N CB 0.050 38.644 38.487 0.179 0.000 0.976 151 N HN 0.424 nan 8.380 nan 0.000 0.448 152 A N -0.511 122.370 122.820 0.102 0.000 2.238 152 A HA 0.002 5.569 4.320 2.078 0.000 0.210 152 A C 0.773 178.409 177.584 0.086 0.000 1.179 152 A CA -0.083 52.001 52.037 0.079 0.000 0.827 152 A CB 0.228 19.259 19.000 0.051 0.000 0.856 152 A HN -0.013 nan 8.150 nan 0.000 0.488 153 D N 0.581 121.049 120.400 0.113 0.000 2.470 153 D HA 0.058 5.945 4.640 2.078 0.000 0.226 153 D C 0.931 177.311 176.300 0.134 0.000 1.196 153 D CA -0.002 54.066 54.000 0.113 0.000 0.979 153 D CB 0.360 41.238 40.800 0.129 0.000 1.059 153 D HN 0.268 nan 8.370 nan 0.000 0.515 154 Q N 2.098 121.956 119.800 0.097 0.000 2.135 154 Q HA -0.121 5.466 4.340 2.078 0.000 0.204 154 Q C 1.703 177.750 176.000 0.077 0.000 0.981 154 Q CA 1.299 57.154 55.803 0.087 0.000 0.856 154 Q CB -0.044 28.730 28.738 0.059 0.000 0.902 154 Q HN 0.627 nan 8.270 nan 0.000 0.425 155 G N -0.281 108.558 108.800 0.065 0.000 2.433 155 G HA2 -0.245 4.962 3.960 2.078 0.000 0.216 155 G HA3 -0.245 4.962 3.960 2.078 0.000 0.216 155 G C 1.466 176.395 174.900 0.049 0.000 1.186 155 G CA 1.394 46.521 45.100 0.045 0.000 0.779 155 G HN 0.341 nan 8.290 nan 0.000 0.543 156 T N 0.690 115.296 114.554 0.086 0.000 2.652 156 T HA -0.159 5.438 4.350 2.078 0.000 0.267 156 T C 2.621 177.372 174.700 0.085 0.000 1.039 156 T CA 1.745 63.909 62.100 0.106 0.000 1.153 156 T CB -0.453 68.537 68.868 0.202 0.000 0.863 156 T HN 0.285 nan 8.240 nan 0.000 0.428 157 S N 0.246 116.048 115.700 0.170 0.000 2.447 157 S HA 0.046 5.763 4.470 2.078 0.000 0.233 157 S C 2.144 176.781 174.600 0.061 0.000 1.006 157 S CA 1.010 59.311 58.200 0.168 0.000 0.957 157 S CB -0.372 63.017 63.200 0.317 0.000 0.773 157 S HN 0.515 nan 8.310 nan 0.000 0.507 158 A N 0.557 123.400 122.820 0.039 0.000 1.843 158 A HA 0.027 5.594 4.320 2.078 0.000 0.213 158 A C 2.271 179.824 177.584 -0.052 0.000 1.202 158 A CA 1.796 53.836 52.037 0.005 0.000 0.607 158 A CB -1.509 17.497 19.000 0.010 0.000 0.847 158 A HN 0.501 nan 8.150 nan 0.000 0.445 159 T N 0.052 114.568 114.554 -0.062 0.000 2.760 159 T HA -0.153 5.444 4.350 2.078 0.000 0.269 159 T C 1.771 176.362 174.700 -0.181 0.000 1.047 159 T CA 1.720 63.757 62.100 -0.105 0.000 1.139 159 T CB -0.387 68.421 68.868 -0.100 0.000 0.855 159 T HN 0.145 nan 8.240 nan 0.000 0.471 160 V N 0.891 120.647 119.914 -0.263 0.000 2.407 160 V HA -0.100 5.267 4.120 2.078 0.000 0.245 160 V C 2.495 178.322 176.094 -0.446 0.000 1.041 160 V CA 1.377 63.386 62.300 -0.486 0.000 1.040 160 V CB -0.525 30.756 31.823 -0.902 0.000 0.671 160 V HN 0.454 nan 8.190 nan 0.000 0.455 161 Q N -0.838 118.802 119.800 -0.267 0.000 2.291 161 Q HA -0.149 5.438 4.340 2.078 0.000 0.205 161 Q C 2.131 178.077 176.000 -0.090 0.000 0.970 161 Q CA 1.462 57.203 55.803 -0.103 0.000 0.876 161 Q CB -0.105 28.639 28.738 0.010 0.000 0.935 161 Q HN 0.647 nan 8.270 nan 0.000 0.455 162 M N 0.062 119.599 119.600 -0.106 0.000 2.134 162 M HA -0.114 5.613 4.480 2.078 0.000 0.262 162 M C 1.728 177.981 176.300 -0.077 0.000 1.076 162 M CA 1.294 56.550 55.300 -0.073 0.000 1.143 162 M CB 0.105 32.666 32.600 -0.064 0.000 1.346 162 M HN 0.197 nan 8.290 nan 0.000 0.421 163 L N 0.364 121.519 121.223 -0.113 0.000 2.012 163 L HA -0.243 5.344 4.340 2.078 0.000 0.210 163 L C 2.503 179.323 176.870 -0.084 0.000 1.073 163 L CA 0.929 55.715 54.840 -0.090 0.000 0.748 163 L CB -1.148 40.845 42.059 -0.110 0.000 0.891 163 L HN 0.349 nan 8.230 nan 0.000 0.431 164 L N 0.283 121.423 121.223 -0.138 0.000 1.943 164 L HA -0.220 5.367 4.340 2.078 0.000 0.215 164 L C 2.396 179.234 176.870 -0.053 0.000 1.074 164 L CA 1.961 56.727 54.840 -0.122 0.000 0.759 164 L CB -0.718 41.240 42.059 -0.167 0.000 0.888 164 L HN 0.239 nan 8.230 nan 0.000 0.433 165 N N -0.365 118.309 118.700 -0.043 0.000 2.062 165 N HA -0.136 5.851 4.740 2.078 0.000 0.191 165 N C 1.503 177.011 175.510 -0.004 0.000 1.042 165 N CA 1.849 54.891 53.050 -0.014 0.000 0.845 165 N CB -0.395 38.082 38.487 -0.017 0.000 1.024 165 N HN 0.471 nan 8.380 nan 0.000 0.424 166 D N -0.527 119.867 120.400 -0.009 0.000 2.290 166 D HA 0.038 5.925 4.640 2.078 0.000 0.224 166 D C 1.678 177.988 176.300 0.016 0.000 0.967 166 D CA 1.027 55.029 54.000 0.003 0.000 0.893 166 D CB -0.347 40.453 40.800 -0.001 0.000 1.037 166 D HN 0.202 nan 8.370 nan 0.000 0.477 167 T N 1.196 115.757 114.554 0.013 0.000 2.652 167 T HA -0.192 5.405 4.350 2.078 0.000 0.267 167 T C 2.290 177.028 174.700 0.063 0.000 1.039 167 T CA 1.001 63.123 62.100 0.037 0.000 1.153 167 T CB -0.955 67.924 68.868 0.018 0.000 0.863 167 T HN 0.190 nan 8.240 nan 0.000 0.428 168 c N 2.485 121.107 118.600 0.037 0.000 2.398 168 c HA -0.055 5.762 4.570 2.078 0.000 0.276 168 c C -0.308 173.820 174.090 0.065 0.000 1.222 168 c CA 1.021 57.385 56.329 0.059 0.000 1.746 168 c CB -1.335 41.200 42.510 0.043 0.000 2.039 168 c HN 0.437 nan 8.230 nan 0.000 0.470 169 P HA -0.007 nan 4.420 nan 0.000 0.220 169 P C 1.680 178.993 177.300 0.021 0.000 1.152 169 P CA 0.902 64.020 63.100 0.031 0.000 0.812 169 P CB -0.201 31.519 31.700 0.033 0.000 0.792 170 L N -1.781 119.469 121.223 0.045 0.000 2.012 170 L HA -0.153 5.434 4.340 2.078 0.000 0.210 170 L C 2.303 179.200 176.870 0.045 0.000 1.073 170 L CA 1.757 56.622 54.840 0.042 0.000 0.748 170 L CB -0.989 41.106 42.059 0.061 0.000 0.891 170 L HN -0.132 nan 8.230 nan 0.000 0.431 171 F N -0.796 119.108 119.950 -0.077 0.000 2.014 171 F HA -0.231 5.544 4.527 2.080 0.000 0.295 171 F C 2.308 177.983 175.800 -0.209 0.000 1.145 171 F CA 2.065 59.996 58.000 -0.115 0.000 1.178 171 F CB -0.664 38.265 39.000 -0.119 0.000 0.972 171 F HN -0.179 nan 8.300 nan 0.000 0.476 172 V N 1.124 120.950 119.914 -0.146 0.000 2.363 172 V HA -0.403 4.964 4.120 2.078 0.000 0.254 172 V C 2.474 178.415 176.094 -0.255 0.000 1.074 172 V CA 2.431 64.548 62.300 -0.305 0.000 1.069 172 V CB -1.011 30.694 31.823 -0.197 0.000 0.659 172 V HN 0.369 nan 8.190 nan 0.000 0.455 173 R N 1.102 121.498 120.500 -0.172 0.000 2.075 173 R HA -0.049 5.538 4.340 2.078 0.000 0.232 173 R C 2.298 178.467 176.300 -0.219 0.000 1.126 173 R CA 1.892 57.902 56.100 -0.150 0.000 0.963 173 R CB -1.408 28.840 30.300 -0.086 0.000 0.858 173 R HN 0.427 nan 8.270 nan 0.000 0.435 174 G N 1.066 109.712 108.800 -0.257 0.000 2.556 174 G HA2 -0.296 4.911 3.960 2.078 0.000 0.220 174 G HA3 -0.296 4.911 3.960 2.078 0.000 0.220 174 G C 1.461 176.152 174.900 -0.349 0.000 1.156 174 G CA 1.328 46.252 45.100 -0.293 0.000 0.766 174 G HN 0.337 nan 8.290 nan 0.000 0.583 175 L N -0.086 120.872 121.223 -0.441 0.000 1.994 175 L HA -0.018 5.569 4.340 2.078 0.000 0.208 175 L C 2.927 179.521 176.870 -0.460 0.000 1.071 175 L CA 0.729 55.350 54.840 -0.365 0.000 0.745 175 L CB -0.535 41.360 42.059 -0.273 0.000 0.892 175 L HN 0.192 nan 8.230 nan 0.000 0.431 176 L N -0.507 120.479 121.223 -0.395 0.000 2.261 176 L HA -0.215 5.372 4.340 2.078 0.000 0.216 176 L C 2.383 179.019 176.870 -0.389 0.000 1.114 176 L CA 1.110 55.693 54.840 -0.427 0.000 0.777 176 L CB -0.530 41.352 42.059 -0.294 0.000 0.910 176 L HN 0.375 nan 8.230 nan 0.000 0.440 177 E N 0.122 120.119 120.200 -0.338 0.000 2.060 177 E HA -0.085 5.512 4.350 2.078 0.000 0.189 177 E C 2.335 178.722 176.600 -0.355 0.000 0.974 177 E CA 0.993 57.224 56.400 -0.283 0.000 0.808 177 E CB -0.047 29.528 29.700 -0.208 0.000 0.768 177 E HN 0.472 nan 8.360 nan 0.000 0.453 178 A N 0.914 123.484 122.820 -0.417 0.000 1.975 178 A HA 0.049 5.616 4.320 2.078 0.000 0.215 178 A C 2.299 179.350 177.584 -0.888 0.000 1.170 178 A CA 1.197 52.977 52.037 -0.427 0.000 0.656 178 A CB -0.548 18.310 19.000 -0.237 0.000 0.821 178 A HN 0.313 nan 8.150 nan 0.000 0.449 179 G N -0.148 107.783 108.800 -1.448 0.000 2.484 179 G HA2 -0.169 5.038 3.960 2.078 0.000 0.218 179 G HA3 -0.169 5.038 3.960 2.078 0.000 0.218 179 G C 1.396 175.599 174.900 -1.162 0.000 1.130 179 G CA 0.993 44.529 45.100 -2.608 0.000 0.784 179 G HN 0.589 nan 8.290 nan 0.000 0.543 180 K N 1.411 121.387 120.400 -0.705 0.000 2.248 180 K HA -0.337 5.230 4.320 2.078 0.000 0.208 180 K C 2.612 179.056 176.600 -0.260 0.000 1.044 180 K CA 2.332 58.393 56.287 -0.378 0.000 0.933 180 K CB -0.259 32.078 32.500 -0.272 0.000 0.723 180 K HN 0.464 nan 8.250 nan 0.000 0.475 181 S N 0.140 115.658 115.700 -0.303 0.000 2.356 181 S HA -0.153 5.564 4.470 2.078 0.000 0.223 181 S C 1.447 176.006 174.600 -0.069 0.000 1.032 181 S CA 1.471 59.580 58.200 -0.152 0.000 1.005 181 S CB -0.252 62.871 63.200 -0.128 0.000 0.867 181 S HN 0.353 nan 8.310 nan 0.000 0.449 182 D N 1.035 121.406 120.400 -0.049 0.000 2.354 182 D HA 0.254 6.141 4.640 2.078 0.000 0.209 182 D C 1.664 178.005 176.300 0.069 0.000 1.015 182 D CA 0.264 54.298 54.000 0.056 0.000 0.867 182 D CB -0.047 40.898 40.800 0.241 0.000 0.933 182 D HN 0.372 nan 8.370 nan 0.000 0.520 183 L N 0.342 121.590 121.223 0.042 0.000 2.341 183 L HA 0.075 5.662 4.340 2.078 0.000 0.214 183 L C 1.741 178.758 176.870 0.245 0.000 1.115 183 L CA 0.754 55.700 54.840 0.176 0.000 0.820 183 L CB 0.114 42.178 42.059 0.008 0.000 0.944 183 L HN -0.149 nan 8.230 nan 0.000 0.452 184 E N 0.495 120.769 120.200 0.123 0.000 2.474 184 E HA -0.002 5.595 4.350 2.078 0.000 0.195 184 E C 0.247 176.940 176.600 0.155 0.000 1.039 184 E CA -0.213 56.270 56.400 0.138 0.000 0.881 184 E CB 0.367 30.102 29.700 0.059 0.000 0.970 184 E HN 0.302 nan 8.360 nan 0.000 0.486 185 K N 1.601 122.094 120.400 0.156 0.000 2.451 185 K HA 0.017 5.584 4.320 2.078 0.000 0.280 185 K C -0.199 176.566 176.600 0.274 0.000 1.020 185 K CA 0.298 56.671 56.287 0.143 0.000 1.008 185 K CB 0.692 33.215 32.500 0.039 0.000 0.917 185 K HN -0.194 nan 8.250 nan 0.000 0.478 186 Q N 3.108 123.040 119.800 0.220 0.000 2.466 186 Q HA 0.156 5.743 4.340 2.078 0.000 0.242 186 Q C -1.124 175.048 176.000 0.286 0.000 1.046 186 Q CA -0.305 55.662 55.803 0.274 0.000 0.841 186 Q CB 1.455 30.301 28.738 0.179 0.000 1.193 186 Q HN 0.645 nan 8.270 nan 0.000 0.508 187 E N 1.828 122.251 120.200 0.371 0.000 2.249 187 E HA 0.187 5.784 4.350 2.078 0.000 0.280 187 E C -0.733 176.046 176.600 0.298 0.000 1.016 187 E CA -0.307 56.263 56.400 0.283 0.000 0.830 187 E CB 0.840 30.682 29.700 0.237 0.000 1.081 187 E HN 0.083 nan 8.360 nan 0.000 0.395 188 K N 5.285 125.819 120.400 0.225 0.000 2.249 188 K HA 0.279 5.846 4.320 2.078 0.000 0.280 188 K C -2.108 174.597 176.600 0.176 0.000 1.033 188 K CA -1.620 54.789 56.287 0.203 0.000 0.946 188 K CB 0.837 33.435 32.500 0.165 0.000 1.005 188 K HN 0.477 nan 8.250 nan 0.000 0.469 189 P HA 0.240 nan 4.420 nan 0.000 0.281 189 P C -0.778 176.625 177.300 0.171 0.000 1.264 189 P CA -0.536 62.672 63.100 0.180 0.000 0.824 189 P CB 1.171 32.917 31.700 0.075 0.000 1.092 190 V N 0.006 120.057 119.914 0.229 0.000 2.864 190 V HA 0.823 6.190 4.120 2.078 0.000 0.314 190 V C 0.025 176.297 176.094 0.297 0.000 1.073 190 V CA -0.781 61.678 62.300 0.265 0.000 0.956 190 V CB 1.595 33.607 31.823 0.316 0.000 1.023 190 V HN 0.911 nan 8.190 nan 0.000 0.435 191 A N 2.544 125.550 122.820 0.310 0.000 2.549 191 A HA 0.974 6.541 4.320 2.078 0.000 0.297 191 A C -1.772 176.041 177.584 0.380 0.000 1.061 191 A CA -0.596 51.557 52.037 0.194 0.000 0.690 191 A CB 1.693 20.697 19.000 0.007 0.000 1.287 191 A HN 1.503 nan 8.150 nan 0.000 0.402 192 W N 0.861 122.217 121.300 0.093 0.000 3.213 192 W HA 0.720 6.626 4.660 2.078 0.000 0.318 192 W C -2.202 174.450 176.519 0.221 0.000 1.248 192 W CA -0.925 56.480 57.345 0.099 0.000 1.187 192 W CB 0.711 30.200 29.460 0.048 0.000 1.403 192 W HN 0.577 nan 8.180 nan 0.000 0.556 193 L N 3.358 124.799 121.223 0.364 0.000 2.313 193 L HA 0.892 6.479 4.340 2.078 0.000 0.268 193 L C 0.163 177.301 176.870 0.446 0.000 1.010 193 L CA -1.166 53.898 54.840 0.374 0.000 0.814 193 L CB 1.933 44.226 42.059 0.390 0.000 1.304 193 L HN 0.731 nan 8.230 nan 0.000 0.441 194 S N -0.288 115.688 115.700 0.460 0.000 2.552 194 S HA 0.601 6.318 4.470 2.078 0.000 0.272 194 S C -1.010 173.784 174.600 0.323 0.000 1.150 194 S CA -0.764 57.677 58.200 0.401 0.000 0.849 194 S CB 1.774 65.254 63.200 0.467 0.000 1.113 194 S HN 0.690 nan 8.310 nan 0.000 0.458 195 S N 0.355 116.205 115.700 0.250 0.000 2.526 195 S HA 0.847 6.564 4.470 2.078 0.000 0.293 195 S C -0.387 174.278 174.600 0.110 0.000 1.092 195 S CA -0.405 57.882 58.200 0.145 0.000 0.980 195 S CB 1.136 64.403 63.200 0.113 0.000 1.048 195 S HN 2.142 nan 8.310 nan 0.000 0.483 196 V N -0.193 119.757 119.914 0.060 0.000 2.540 196 V HA 0.793 6.160 4.120 2.078 0.000 0.302 196 V C -3.263 172.837 176.094 0.009 0.000 1.035 196 V CA -2.471 59.856 62.300 0.046 0.000 0.873 196 V CB 1.261 33.118 31.823 0.056 0.000 0.992 196 V HN 0.739 nan 8.190 nan 0.000 0.428 197 P HA 0.384 nan 4.420 nan 0.000 0.274 197 P C 0.003 177.255 177.300 -0.081 0.000 1.237 197 P CA -0.029 63.047 63.100 -0.041 0.000 0.793 197 P CB 0.992 32.667 31.700 -0.042 0.000 0.977 198 S N 0.259 115.864 115.700 -0.157 0.000 2.495 198 S HA 0.343 6.060 4.470 2.078 0.000 0.273 198 S C 0.863 175.266 174.600 -0.328 0.000 1.156 198 S CA -0.308 57.761 58.200 -0.217 0.000 1.032 198 S CB -0.349 62.743 63.200 -0.179 0.000 1.160 198 S HN 0.444 nan 8.310 nan 0.000 0.489 199 S N 0.004 115.490 115.700 -0.357 0.000 2.695 199 S HA 0.347 6.064 4.470 2.078 0.000 0.250 199 S C 0.610 174.996 174.600 -0.357 0.000 1.355 199 S CA -0.077 57.979 58.200 -0.241 0.000 0.965 199 S CB -0.820 62.363 63.200 -0.028 0.000 0.987 199 S HN 1.355 nan 8.310 nan 0.000 0.576 200 A N 2.701 125.442 122.820 -0.132 0.000 2.752 200 A HA 0.363 5.930 4.320 2.078 0.000 0.292 200 A C 0.335 177.919 177.584 0.000 0.000 1.597 200 A CA 0.333 52.322 52.037 -0.080 0.000 1.241 200 A CB -1.530 17.467 19.000 -0.005 0.000 1.061 200 A HN 0.979 nan 8.150 nan 0.000 0.576 201 H N -1.298 117.715 119.070 -0.094 0.000 2.947 201 H HA 0.150 5.953 4.556 2.078 0.000 0.273 201 H C -0.018 175.163 175.328 -0.245 0.000 1.283 201 H CA -0.461 55.469 56.048 -0.195 0.000 1.490 201 H CB 0.374 29.990 29.762 -0.243 0.000 1.935 201 H HN 0.472 nan 8.280 nan 0.000 0.501 202 G N 2.350 111.053 108.800 -0.161 0.000 3.090 202 G HA2 0.212 5.419 3.960 2.078 0.000 0.259 202 G HA3 0.212 5.419 3.960 2.078 0.000 0.259 202 G C -0.708 174.168 174.900 -0.040 0.000 0.797 202 G CA 0.156 45.182 45.100 -0.123 0.000 2.032 202 G HN 0.584 nan 8.290 nan 0.000 0.614 203 H N 0.434 119.625 119.070 0.201 0.000 3.108 203 H HA 0.289 6.092 4.556 2.078 0.000 0.329 203 H C 0.294 175.656 175.328 0.056 0.000 0.978 203 H CA -0.782 55.364 56.048 0.163 0.000 1.413 203 H CB 1.051 30.980 29.762 0.278 0.000 1.670 203 H HN 0.555 nan 8.280 nan 0.000 0.512 204 R N 1.498 122.058 120.500 0.100 0.000 2.810 204 R HA 0.591 6.178 4.340 2.078 0.000 0.245 204 R C -0.573 175.699 176.300 -0.046 0.000 1.168 204 R CA -1.064 55.042 56.100 0.009 0.000 1.096 204 R CB 1.547 31.843 30.300 -0.007 0.000 1.259 204 R HN 0.544 nan 8.270 nan 0.000 0.518 205 Q N 0.991 120.748 119.800 -0.071 0.000 2.310 205 Q HA 0.351 5.938 4.340 2.078 0.000 0.270 205 Q C -1.268 174.628 176.000 -0.172 0.000 1.025 205 Q CA -1.069 54.649 55.803 -0.143 0.000 0.772 205 Q CB 1.653 30.335 28.738 -0.094 0.000 1.253 205 Q HN 0.262 nan 8.270 nan 0.000 0.450 206 L N 2.842 123.846 121.223 -0.364 0.000 2.397 206 L HA 0.376 5.963 4.340 2.078 0.000 0.271 206 L C -0.361 176.453 176.870 -0.094 0.000 1.148 206 L CA -0.280 54.339 54.840 -0.369 0.000 0.825 206 L CB 1.429 42.897 42.059 -0.986 0.000 1.117 206 L HN 0.602 nan 8.230 nan 0.000 0.456 207 V N 1.855 121.899 119.914 0.217 0.000 2.540 207 V HA 0.397 5.764 4.120 2.078 0.000 0.302 207 V C -0.473 175.723 176.094 0.170 0.000 1.035 207 V CA -0.688 61.719 62.300 0.179 0.000 0.873 207 V CB 1.946 33.753 31.823 -0.027 0.000 0.992 207 V HN 0.864 nan 8.190 nan 0.000 0.428 208 c N 6.003 124.575 118.600 -0.047 0.000 2.301 208 c HA 0.606 6.423 4.570 2.078 0.000 0.323 208 c C -0.126 173.615 174.090 -0.582 0.000 1.265 208 c CA -0.330 55.802 56.329 -0.329 0.000 1.503 208 c CB -0.557 41.576 42.510 -0.629 0.000 2.195 208 c HN 0.963 nan 8.230 nan 0.000 0.477 209 H N 4.214 122.906 119.070 -0.630 0.000 2.457 209 H HA 0.626 6.429 4.556 2.078 0.000 0.335 209 H C -0.800 173.953 175.328 -0.959 0.000 1.115 209 H CA -0.600 54.860 56.048 -0.979 0.000 1.219 209 H CB 1.672 30.492 29.762 -1.570 0.000 1.471 209 H HN 0.415 nan 8.280 nan 0.000 0.491 210 V N 2.105 121.625 119.914 -0.657 0.000 2.577 210 V HA 0.339 5.706 4.120 2.078 0.000 0.303 210 V C -0.145 175.907 176.094 -0.071 0.000 1.042 210 V CA -0.553 61.565 62.300 -0.304 0.000 0.872 210 V CB 1.840 33.495 31.823 -0.281 0.000 0.998 210 V HN 0.811 nan 8.190 nan 0.000 0.423 211 S N 2.185 118.041 115.700 0.259 0.000 2.579 211 S HA 0.751 6.468 4.470 2.078 0.000 0.272 211 S C 0.489 175.355 174.600 0.442 0.000 1.141 211 S CA 0.586 59.080 58.200 0.489 0.000 0.843 211 S CB 1.804 65.446 63.200 0.737 0.000 1.122 211 S HN 2.156 nan 8.310 nan 0.000 0.468 212 G N 1.645 110.638 108.800 0.323 0.000 2.141 212 G HA2 -0.186 5.021 3.960 2.078 0.000 0.231 212 G HA3 -0.186 5.021 3.960 2.078 0.000 0.231 212 G C -0.108 174.920 174.900 0.214 0.000 0.984 212 G CA 0.378 45.604 45.100 0.209 0.000 0.660 212 G HN 1.323 nan 8.290 nan 0.000 0.525 213 F N -0.479 119.527 119.950 0.094 0.000 2.370 213 F HA 0.858 6.632 4.527 2.079 0.000 0.324 213 F C -0.217 175.700 175.800 0.196 0.000 1.116 213 F CA -2.207 55.766 58.000 -0.046 0.000 1.123 213 F CB 0.895 39.645 39.000 -0.418 0.000 1.238 213 F HN 0.344 nan 8.300 nan 0.000 0.536 214 Y N 2.472 122.932 120.300 0.266 0.000 2.457 214 Y HA 0.340 6.136 4.550 2.078 0.000 0.322 214 Y C -2.974 173.193 175.900 0.444 0.000 1.218 214 Y CA -2.564 55.735 58.100 0.333 0.000 1.116 214 Y CB 1.512 40.080 38.460 0.180 0.000 1.335 214 Y HN 0.585 nan 8.280 nan 0.000 0.452 215 P HA 0.064 nan 4.420 nan 0.000 0.272 215 P C 0.068 177.312 177.300 -0.094 0.000 1.254 215 P CA 0.113 62.911 63.100 -0.502 0.000 0.795 215 P CB 1.271 32.811 31.700 -0.267 0.000 1.022 216 K N 0.822 121.014 120.400 -0.346 0.000 2.015 216 K HA -0.122 5.445 4.320 2.078 0.000 0.216 216 K C -1.163 175.326 176.600 -0.185 0.000 1.052 216 K CA 1.616 57.574 56.287 -0.548 0.000 0.937 216 K CB -2.145 29.839 32.500 -0.860 0.000 0.719 216 K HN 0.461 nan 8.250 nan 0.000 0.446 217 P HA -0.099 nan 4.420 nan 0.000 0.251 217 P C -1.339 176.062 177.300 0.168 0.000 1.154 217 P CA 0.511 63.618 63.100 0.011 0.000 0.805 217 P CB 0.639 32.328 31.700 -0.018 0.000 0.759 218 V N 5.642 125.645 119.914 0.148 0.000 2.971 218 V HA 0.634 6.001 4.120 2.078 0.000 0.309 218 V C -1.766 174.394 176.094 0.110 0.000 1.130 218 V CA -0.816 61.523 62.300 0.065 0.000 0.964 218 V CB 2.327 33.863 31.823 -0.479 0.000 1.029 218 V HN 0.510 nan 8.190 nan 0.000 0.427 219 W N 6.936 128.183 121.300 -0.088 0.000 2.475 219 W HA 0.778 6.686 4.660 2.079 0.000 0.317 219 W C -2.013 174.424 176.519 -0.136 0.000 1.046 219 W CA -0.474 56.822 57.345 -0.081 0.000 1.215 219 W CB 1.649 31.073 29.460 -0.060 0.000 1.335 219 W HN 0.478 nan 8.180 nan 0.000 0.471 220 V N 7.275 126.901 119.914 -0.480 0.000 2.925 220 V HA 0.667 6.034 4.120 2.078 0.000 0.311 220 V C -0.261 175.472 176.094 -0.602 0.000 1.104 220 V CA -0.999 61.058 62.300 -0.406 0.000 0.954 220 V CB 2.027 33.624 31.823 -0.377 0.000 1.022 220 V HN 0.690 nan 8.190 nan 0.000 0.427 221 M N 1.935 121.277 119.600 -0.429 0.000 2.529 221 M HA 0.244 5.971 4.480 2.078 0.000 0.291 221 M C -2.372 173.813 176.300 -0.192 0.000 1.093 221 M CA -0.201 54.913 55.300 -0.311 0.000 0.890 221 M CB 2.220 34.641 32.600 -0.299 0.000 1.794 221 M HN 0.769 nan 8.290 nan 0.000 0.524 222 W N 4.147 125.384 121.300 -0.105 0.000 2.315 222 W HA 0.597 6.504 4.660 2.078 0.000 0.316 222 W C -0.180 176.326 176.519 -0.022 0.000 1.211 222 W CA -0.251 57.056 57.345 -0.063 0.000 1.201 222 W CB 0.893 30.297 29.460 -0.094 0.000 1.184 222 W HN 0.330 nan 8.180 nan 0.000 0.544 223 M N 2.676 122.422 119.600 0.244 0.000 2.591 223 M HA 0.419 6.146 4.480 2.078 0.000 0.306 223 M C -0.713 175.680 176.300 0.156 0.000 1.190 223 M CA -1.266 54.129 55.300 0.159 0.000 0.889 223 M CB 2.219 34.889 32.600 0.116 0.000 1.728 223 M HN 0.462 nan 8.290 nan 0.000 0.458 224 R N 0.465 121.027 120.500 0.104 0.000 2.513 224 R HA 0.536 6.122 4.340 2.078 0.000 0.283 224 R C 0.447 176.785 176.300 0.063 0.000 1.535 224 R CA 0.755 56.904 56.100 0.081 0.000 1.315 224 R CB 0.229 30.561 30.300 0.053 0.000 1.163 224 R HN 1.000 nan 8.270 nan 0.000 0.573 225 G N 2.793 111.632 108.800 0.065 0.000 2.557 225 G HA2 -0.346 4.861 3.960 2.078 0.000 0.292 225 G HA3 -0.346 4.861 3.960 2.078 0.000 0.292 225 G C 0.263 175.192 174.900 0.047 0.000 1.162 225 G CA 0.401 45.529 45.100 0.046 0.000 0.964 225 G HN 0.561 nan 8.290 nan 0.000 0.541 226 D N 1.663 122.086 120.400 0.037 0.000 2.366 226 D HA 0.142 6.029 4.640 2.078 0.000 0.205 226 D C 1.192 177.519 176.300 0.045 0.000 1.022 226 D CA 0.443 54.465 54.000 0.035 0.000 0.868 226 D CB 0.125 40.938 40.800 0.022 0.000 0.953 226 D HN 0.582 nan 8.370 nan 0.000 0.514 227 Q N 1.518 121.345 119.800 0.044 0.000 2.244 227 Q HA 0.106 5.693 4.340 2.078 0.000 0.278 227 Q C -0.032 176.007 176.000 0.065 0.000 1.093 227 Q CA 0.509 56.339 55.803 0.046 0.000 0.916 227 Q CB 0.827 29.585 28.738 0.033 0.000 1.159 227 Q HN 0.082 nan 8.270 nan 0.000 0.384 228 E N 2.286 122.530 120.200 0.072 0.000 2.313 228 E HA 0.041 5.638 4.350 2.078 0.000 0.276 228 E C -0.501 176.138 176.600 0.064 0.000 1.031 228 E CA -0.515 55.941 56.400 0.094 0.000 0.857 228 E CB 0.808 30.580 29.700 0.120 0.000 1.040 228 E HN 0.364 nan 8.360 nan 0.000 0.408 229 Q N 2.968 122.809 119.800 0.069 0.000 2.361 229 Q HA 0.120 5.707 4.340 2.078 0.000 0.250 229 Q C -0.418 175.577 176.000 -0.009 0.000 1.023 229 Q CA -0.162 55.656 55.803 0.024 0.000 0.915 229 Q CB 0.806 29.552 28.738 0.013 0.000 1.238 229 Q HN 0.333 nan 8.270 nan 0.000 0.451 230 Q N 0.288 120.074 119.800 -0.022 0.000 2.313 230 Q HA 0.352 5.939 4.340 2.078 0.000 0.266 230 Q C 0.828 176.774 176.000 -0.090 0.000 0.989 230 Q CA 0.787 56.568 55.803 -0.037 0.000 0.890 230 Q CB 1.184 29.911 28.738 -0.018 0.000 1.200 230 Q HN 0.955 nan 8.270 nan 0.000 0.396 231 G N 2.259 110.971 108.800 -0.146 0.000 2.545 231 G HA2 -0.188 5.019 3.960 2.078 0.000 0.195 231 G HA3 -0.188 5.019 3.960 2.078 0.000 0.195 231 G C 0.208 174.753 174.900 -0.591 0.000 1.009 231 G CA -0.155 44.756 45.100 -0.315 0.000 0.703 231 G HN 0.535 nan 8.290 nan 0.000 0.479 232 T N 3.121 117.503 114.554 -0.287 0.000 2.902 232 T HA 0.457 6.054 4.350 2.078 0.000 0.301 232 T C -0.502 174.084 174.700 -0.191 0.000 1.012 232 T CA 0.467 62.463 62.100 -0.172 0.000 1.151 232 T CB 0.444 69.349 68.868 0.062 0.000 0.946 232 T HN 0.301 nan 8.240 nan 0.000 0.542 233 H N 3.168 122.218 119.070 -0.034 0.000 2.762 233 H HA 0.340 6.143 4.556 2.079 0.000 0.310 233 H C 0.230 175.499 175.328 -0.097 0.000 1.004 233 H CA -0.627 55.377 56.048 -0.073 0.000 1.267 233 H CB 0.571 30.293 29.762 -0.066 0.000 1.437 233 H HN 0.423 nan 8.280 nan 0.000 0.498 234 R N 1.391 121.878 120.500 -0.022 0.000 2.347 234 R HA 0.340 5.927 4.340 2.078 0.000 0.304 234 R C 1.047 177.253 176.300 -0.157 0.000 1.072 234 R CA -0.155 55.859 56.100 -0.143 0.000 0.980 234 R CB 0.986 31.148 30.300 -0.231 0.000 0.986 234 R HN 0.679 nan 8.270 nan 0.000 0.448 235 G N 1.541 110.239 108.800 -0.170 0.000 2.531 235 G HA2 0.043 5.250 3.960 2.078 0.000 0.253 235 G HA3 0.043 5.250 3.960 2.078 0.000 0.253 235 G C -0.488 174.268 174.900 -0.241 0.000 1.439 235 G CA -0.566 44.443 45.100 -0.152 0.000 1.056 235 G HN 0.486 nan 8.290 nan 0.000 0.555 236 D N -0.415 119.905 120.400 -0.134 0.000 2.339 236 D HA 0.216 6.103 4.640 2.078 0.000 0.245 236 D C -0.593 175.663 176.300 -0.074 0.000 1.115 236 D CA 0.326 54.260 54.000 -0.111 0.000 0.917 236 D CB 1.026 41.843 40.800 0.030 0.000 1.192 236 D HN -0.025 nan 8.370 nan 0.000 0.428 237 F N 1.212 121.236 119.950 0.123 0.000 2.413 237 F HA 0.220 5.994 4.527 2.078 0.000 0.359 237 F C 0.474 176.573 175.800 0.498 0.000 1.122 237 F CA -0.388 57.750 58.000 0.230 0.000 1.160 237 F CB 0.145 39.007 39.000 -0.231 0.000 1.146 237 F HN -0.070 nan 8.300 nan 0.000 0.514 238 L N 6.543 128.188 121.223 0.703 0.000 2.309 238 L HA 0.518 6.105 4.340 2.078 0.000 0.282 238 L C -2.102 175.016 176.870 0.414 0.000 1.036 238 L CA -2.117 53.021 54.840 0.497 0.000 0.806 238 L CB 1.456 43.733 42.059 0.363 0.000 1.220 238 L HN 0.327 nan 8.230 nan 0.000 0.429 239 P HA 0.197 nan 4.420 nan 0.000 0.277 239 P C -1.270 175.918 177.300 -0.187 0.000 1.271 239 P CA -0.510 62.355 63.100 -0.393 0.000 0.795 239 P CB 1.130 32.627 31.700 -0.337 0.000 1.101 240 N N -1.602 116.953 118.700 -0.241 0.000 2.455 240 N HA 0.315 6.302 4.740 2.078 0.000 0.278 240 N C 0.716 176.159 175.510 -0.113 0.000 1.291 240 N CA -0.549 52.430 53.050 -0.119 0.000 0.780 240 N CB 2.020 40.460 38.487 -0.079 0.000 1.520 240 N HN 0.312 nan 8.380 nan 0.000 0.486 241 A N 0.047 122.826 122.820 -0.067 0.000 2.121 241 A HA -0.142 5.425 4.320 2.078 0.000 0.218 241 A C 0.787 178.333 177.584 -0.063 0.000 1.154 241 A CA 1.423 53.427 52.037 -0.055 0.000 0.679 241 A CB -0.375 18.603 19.000 -0.037 0.000 0.795 241 A HN 0.695 nan 8.150 nan 0.000 0.458 242 D N -0.966 119.392 120.400 -0.070 0.000 2.370 242 D HA 0.104 5.991 4.640 2.078 0.000 0.230 242 D C 0.132 176.371 176.300 -0.102 0.000 1.143 242 D CA 0.114 54.071 54.000 -0.071 0.000 0.834 242 D CB -0.739 40.032 40.800 -0.049 0.000 0.944 242 D HN 0.498 nan 8.370 nan 0.000 0.504 243 E N -0.624 119.502 120.200 -0.123 0.000 2.586 243 E HA -0.196 5.401 4.350 2.078 0.000 0.259 243 E C -0.245 176.252 176.600 -0.171 0.000 1.107 243 E CA 0.935 57.249 56.400 -0.144 0.000 0.754 243 E CB -1.633 28.020 29.700 -0.078 0.000 1.335 243 E HN 0.704 nan 8.360 nan 0.000 0.411 244 T N -3.512 110.896 114.554 -0.243 0.000 2.844 244 T HA 0.669 6.266 4.350 2.078 0.000 0.274 244 T C -0.063 174.264 174.700 -0.622 0.000 0.991 244 T CA -0.796 61.174 62.100 -0.216 0.000 0.983 244 T CB 1.146 69.977 68.868 -0.061 0.000 1.310 244 T HN 0.243 nan 8.240 nan 0.000 0.596 245 W N -0.897 120.151 121.300 -0.420 0.000 2.799 245 W HA 0.677 6.584 4.660 2.077 0.000 0.349 245 W C -1.237 175.129 176.519 -0.256 0.000 1.100 245 W CA -0.966 56.058 57.345 -0.534 0.000 1.174 245 W CB 1.542 30.362 29.460 -1.066 0.000 1.427 245 W HN 0.746 nan 8.180 nan 0.000 0.547 246 Y N 2.392 122.894 120.300 0.336 0.000 2.462 246 Y HA 0.742 6.539 4.550 2.078 0.000 0.346 246 Y C -1.527 174.677 175.900 0.506 0.000 0.976 246 Y CA -1.276 57.069 58.100 0.409 0.000 1.044 246 Y CB 1.390 40.009 38.460 0.266 0.000 1.230 246 Y HN 0.357 nan 8.280 nan 0.000 0.455 247 L N 5.293 126.483 121.223 -0.055 0.000 2.556 247 L HA 0.469 6.056 4.340 2.078 0.000 0.257 247 L C -2.018 174.582 176.870 -0.450 0.000 0.955 247 L CA -0.313 54.463 54.840 -0.106 0.000 0.850 247 L CB 2.385 44.475 42.059 0.052 0.000 1.398 247 L HN 0.750 nan 8.230 nan 0.000 0.412 248 Q N 3.523 123.115 119.800 -0.346 0.000 2.289 248 Q HA 0.899 6.486 4.340 2.078 0.000 0.270 248 Q C -1.819 174.024 176.000 -0.263 0.000 1.038 248 Q CA -0.841 54.723 55.803 -0.397 0.000 0.812 248 Q CB 2.167 30.638 28.738 -0.445 0.000 1.300 248 Q HN 0.873 nan 8.270 nan 0.000 0.427 249 A N 2.245 124.919 122.820 -0.243 0.000 2.287 249 A HA 0.708 6.275 4.320 2.078 0.000 0.317 249 A C -0.038 177.654 177.584 0.180 0.000 1.220 249 A CA -0.365 51.618 52.037 -0.090 0.000 0.835 249 A CB 1.091 19.988 19.000 -0.172 0.000 1.180 249 A HN 0.813 nan 8.150 nan 0.000 0.500 250 T N -0.382 114.261 114.554 0.148 0.000 2.936 250 T HA 0.742 6.339 4.350 2.078 0.000 0.282 250 T C -0.640 174.017 174.700 -0.072 0.000 1.003 250 T CA -0.706 61.460 62.100 0.110 0.000 1.005 250 T CB 1.323 70.193 68.868 0.003 0.000 1.097 250 T HN 1.149 nan 8.240 nan 0.000 0.532 251 L N 0.875 121.867 121.223 -0.385 0.000 2.562 251 L HA 0.494 6.081 4.340 2.078 0.000 0.266 251 L C -1.877 174.716 176.870 -0.461 0.000 0.949 251 L CA -0.370 54.117 54.840 -0.587 0.000 0.879 251 L CB 1.951 43.317 42.059 -1.155 0.000 1.278 251 L HN 0.777 nan 8.230 nan 0.000 0.404 252 D N 3.528 123.734 120.400 -0.323 0.000 2.317 252 D HA 0.505 6.392 4.640 2.078 0.000 0.252 252 D C 0.336 176.485 176.300 -0.252 0.000 1.174 252 D CA 0.238 54.106 54.000 -0.219 0.000 0.866 252 D CB 1.346 42.080 40.800 -0.110 0.000 1.127 252 D HN 0.483 nan 8.370 nan 0.000 0.467 253 V N 0.231 120.000 119.914 -0.241 0.000 3.485 253 V HA 0.659 6.026 4.120 2.078 0.000 0.293 253 V C -0.315 175.665 176.094 -0.190 0.000 1.253 253 V CA -0.698 61.458 62.300 -0.241 0.000 0.991 253 V CB 1.584 33.242 31.823 -0.275 0.000 1.252 253 V HN 0.459 nan 8.190 nan 0.000 0.473 254 E N -0.404 119.694 120.200 -0.170 0.000 2.308 254 E HA 0.682 6.279 4.350 2.078 0.000 0.275 254 E C -0.295 176.298 176.600 -0.012 0.000 0.890 254 E CA -0.489 55.833 56.400 -0.130 0.000 0.754 254 E CB 2.145 31.674 29.700 -0.284 0.000 1.207 254 E HN 1.245 nan 8.360 nan 0.000 0.426 255 A N 2.015 124.890 122.820 0.091 0.000 2.504 255 A HA 0.438 6.005 4.320 2.078 0.000 0.242 255 A C 1.285 178.888 177.584 0.032 0.000 1.100 255 A CA 1.054 53.126 52.037 0.057 0.000 0.786 255 A CB -0.606 18.444 19.000 0.082 0.000 1.050 255 A HN 1.179 nan 8.150 nan 0.000 0.512 256 G N -0.719 108.103 108.800 0.036 0.000 4.526 256 G HA2 -0.226 4.981 3.960 2.078 0.000 0.217 256 G HA3 -0.226 4.981 3.960 2.078 0.000 0.217 256 G C 0.438 175.352 174.900 0.023 0.000 1.428 256 G CA 0.476 45.595 45.100 0.032 0.000 0.928 256 G HN 0.795 nan 8.290 nan 0.000 0.639 257 E N 2.115 122.314 120.200 -0.003 0.000 2.354 257 E HA 0.344 5.940 4.350 2.078 0.000 0.252 257 E C 1.015 177.593 176.600 -0.036 0.000 1.330 257 E CA 0.312 56.704 56.400 -0.013 0.000 1.658 257 E CB 0.421 30.105 29.700 -0.028 0.000 1.460 257 E HN 0.784 nan 8.360 nan 0.000 0.435 258 E N -0.222 119.966 120.200 -0.020 0.000 2.452 258 E HA 0.138 5.735 4.350 2.078 0.000 0.197 258 E C 0.557 177.203 176.600 0.077 0.000 1.022 258 E CA -0.000 56.360 56.400 -0.067 0.000 0.890 258 E CB 0.528 30.139 29.700 -0.148 0.000 0.918 258 E HN 0.119 nan 8.360 nan 0.000 0.496 259 A N 0.963 123.851 122.820 0.112 0.000 2.444 259 A HA 0.515 6.082 4.320 2.078 0.000 0.273 259 A C 1.277 178.929 177.584 0.113 0.000 1.136 259 A CA 0.541 52.669 52.037 0.153 0.000 0.799 259 A CB -0.406 18.660 19.000 0.111 0.000 1.081 259 A HN 0.351 nan 8.150 nan 0.000 0.509 260 G N 1.713 110.602 108.800 0.148 0.000 2.238 260 G HA2 -0.175 5.032 3.960 2.078 0.000 0.217 260 G HA3 -0.175 5.032 3.960 2.078 0.000 0.217 260 G C 0.256 175.243 174.900 0.144 0.000 0.996 260 G CA 0.034 45.201 45.100 0.113 0.000 0.632 260 G HN 0.702 nan 8.290 nan 0.000 0.503 261 L N 1.138 122.464 121.223 0.171 0.000 2.472 261 L HA 0.601 6.188 4.340 2.078 0.000 0.260 261 L C 0.832 177.909 176.870 0.344 0.000 1.209 261 L CA 0.445 55.413 54.840 0.213 0.000 0.817 261 L CB 1.221 43.350 42.059 0.117 0.000 1.106 261 L HN 0.817 nan 8.230 nan 0.000 0.479 262 A N 0.643 123.705 122.820 0.403 0.000 2.544 262 A HA 0.434 6.001 4.320 2.078 0.000 0.291 262 A C -1.787 175.828 177.584 0.052 0.000 1.055 262 A CA -0.518 51.701 52.037 0.303 0.000 0.651 262 A CB 0.924 20.038 19.000 0.190 0.000 1.296 262 A HN 0.628 nan 8.150 nan 0.000 0.431 263 c N 0.575 119.068 118.600 -0.178 0.000 2.303 263 c HA 0.843 6.660 4.570 2.078 0.000 0.326 263 c C -0.021 173.947 174.090 -0.202 0.000 1.285 263 c CA -0.291 55.776 56.329 -0.437 0.000 1.675 263 c CB 0.402 42.528 42.510 -0.641 0.000 2.289 263 c HN 0.770 nan 8.230 nan 0.000 0.512 264 R N 4.012 124.421 120.500 -0.152 0.000 2.288 264 R HA 0.572 6.159 4.340 2.078 0.000 0.326 264 R C -1.201 175.093 176.300 -0.009 0.000 0.959 264 R CA -0.463 55.622 56.100 -0.026 0.000 0.834 264 R CB 0.638 30.977 30.300 0.066 0.000 1.157 264 R HN 0.552 nan 8.270 nan 0.000 0.470 265 V N 4.209 124.112 119.914 -0.019 0.000 2.318 265 V HA 0.424 5.791 4.120 2.078 0.000 0.271 265 V C 0.286 176.419 176.094 0.065 0.000 1.030 265 V CA -0.804 61.486 62.300 -0.017 0.000 0.844 265 V CB 0.821 32.591 31.823 -0.088 0.000 1.015 265 V HN 0.571 nan 8.190 nan 0.000 0.460 266 K N 4.448 124.947 120.400 0.164 0.000 2.211 266 K HA 0.481 6.048 4.320 2.078 0.000 0.275 266 K C -0.757 175.934 176.600 0.151 0.000 1.024 266 K CA -0.496 55.866 56.287 0.125 0.000 0.887 266 K CB 0.688 33.220 32.500 0.052 0.000 1.084 266 K HN 0.949 nan 8.250 nan 0.000 0.463 267 H N 1.921 120.989 119.070 -0.002 0.000 3.038 267 H HA 0.022 5.825 4.556 2.078 0.000 0.362 267 H C 0.483 175.827 175.328 0.026 0.000 1.167 267 H CA -0.040 56.006 56.048 -0.003 0.000 1.197 267 H CB 1.966 31.712 29.762 -0.027 0.000 1.840 267 H HN 0.758 nan 8.280 nan 0.000 0.540 268 S N 2.280 117.503 115.700 -0.795 0.000 2.392 268 S HA -0.257 5.460 4.470 2.078 0.000 0.232 268 S C 1.762 176.224 174.600 -0.230 0.000 1.041 268 S CA 1.898 59.819 58.200 -0.465 0.000 1.026 268 S CB -0.608 62.330 63.200 -0.436 0.000 0.845 268 S HN 0.593 nan 8.310 nan 0.000 0.465 269 S N 0.724 116.344 115.700 -0.134 0.000 2.555 269 S HA 0.212 5.929 4.470 2.078 0.000 0.230 269 S C 1.195 175.871 174.600 0.127 0.000 0.978 269 S CA 0.313 58.597 58.200 0.139 0.000 0.934 269 S CB -0.425 62.974 63.200 0.330 0.000 0.766 269 S HN 0.380 nan 8.310 nan 0.000 0.533 270 L N 0.629 121.913 121.223 0.102 0.000 2.562 270 L HA 0.636 6.223 4.340 2.078 0.000 0.188 270 L C 2.312 179.205 176.870 0.039 0.000 1.342 270 L CA 1.401 56.292 54.840 0.085 0.000 1.104 270 L CB -1.120 40.996 42.059 0.094 0.000 1.257 270 L HN 0.392 nan 8.230 nan 0.000 0.632 271 G N -1.819 106.992 108.800 0.018 0.000 2.799 271 G HA2 -0.133 5.074 3.960 2.078 0.000 0.200 271 G HA3 -0.133 5.074 3.960 2.078 0.000 0.200 271 G C 0.622 175.522 174.900 -0.000 0.000 1.206 271 G CA -0.260 44.840 45.100 -0.000 0.000 0.827 271 G HN 0.741 nan 8.290 nan 0.000 0.511 272 G N 1.823 110.632 108.800 0.015 0.000 2.788 272 G HA2 0.593 5.800 3.960 2.078 0.000 0.327 272 G HA3 0.593 5.800 3.960 2.078 0.000 0.327 272 G C 0.049 174.965 174.900 0.027 0.000 1.249 272 G CA 0.588 45.697 45.100 0.015 0.000 1.063 272 G HN 0.694 nan 8.290 nan 0.000 0.497 273 Q N 1.985 121.799 119.800 0.023 0.000 2.260 273 Q HA 0.170 5.757 4.340 2.078 0.000 0.238 273 Q C -0.755 175.265 176.000 0.034 0.000 0.948 273 Q CA -0.502 55.322 55.803 0.034 0.000 0.895 273 Q CB 1.487 30.245 28.738 0.034 0.000 1.218 273 Q HN 0.495 nan 8.270 nan 0.000 0.470 274 D N 2.825 123.247 120.400 0.037 0.000 2.554 274 D HA 0.047 5.934 4.640 2.078 0.000 0.251 274 D C -0.135 176.175 176.300 0.017 0.000 1.213 274 D CA 0.772 54.791 54.000 0.031 0.000 0.900 274 D CB 0.133 40.945 40.800 0.021 0.000 1.135 274 D HN 0.404 nan 8.370 nan 0.000 0.522 275 I N 3.318 123.908 120.570 0.033 0.000 2.437 275 I HA 0.249 5.665 4.170 2.078 0.000 0.279 275 I C 0.249 176.401 176.117 0.059 0.000 1.028 275 I CA -0.603 60.718 61.300 0.034 0.000 1.142 275 I CB 1.203 39.232 38.000 0.047 0.000 1.266 275 I HN 0.137 nan 8.210 nan 0.000 0.461 276 I N 6.691 127.284 120.570 0.038 0.000 2.313 276 I HA 0.189 5.606 4.170 2.078 0.000 0.286 276 I C 0.016 176.222 176.117 0.149 0.000 1.091 276 I CA -0.605 60.745 61.300 0.084 0.000 1.216 276 I CB 0.574 38.598 38.000 0.040 0.000 1.434 276 I HN 0.311 nan 8.210 nan 0.000 0.487 277 L N 5.416 126.778 121.223 0.232 0.000 2.456 277 L HA -0.079 5.508 4.340 2.078 0.000 0.272 277 L C 0.952 178.079 176.870 0.429 0.000 1.189 277 L CA 0.426 55.462 54.840 0.327 0.000 0.846 277 L CB -0.041 42.208 42.059 0.317 0.000 1.111 277 L HN 0.579 nan 8.230 nan 0.000 0.475 278 Y N 2.274 122.776 120.300 0.336 0.000 2.616 278 Y HA -0.073 5.724 4.550 2.078 0.000 0.296 278 Y C 0.011 176.149 175.900 0.396 0.000 1.154 278 Y CA -0.033 58.256 58.100 0.315 0.000 1.325 278 Y CB 0.210 38.839 38.460 0.282 0.000 1.007 278 Y HN 0.576 nan 8.280 nan 0.000 0.542 279 W N 0.000 121.350 121.300 0.084 0.000 2.388 279 W HA 0.000 5.907 4.660 2.078 0.000 0.303 279 W CA 0.000 57.370 57.345 0.041 0.000 1.226 279 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535