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 3m1r_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXDKYPFLR EAGSSFKDRD VTKXSDLIAT WDGQDIKGPA LIGVPLSKSS DATA SEQUENCE ISHSGASFAP GTIRQALKHS SAYSAELGEH VVSELLYDLG DIDIHVTDIV DATA SEQUENCE KSHHHIFQTX HALLSDHPDW VPLILGGDNS ISYSTIKAIA QTKGTTAVIQ DATA SEQUENCE FDAHHDVRNT EDGXXTNGTP FRRLLDEEII EGQHLIQLGI REFSNSQAYE DATA SEQUENCE AYAKKHNVNI HTXDXIREKG LIPTIKEILP VVQDKTDFIF ISVDXDVLDQ DATA SEQUENCE SHAPGCPAIG PGGLYTDELL EAVKYIAQQP NVAGIEIVEV DPTLDFRDXT DATA SEQUENCE SRAAAHVLLH ALKGXKLSPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.500 175.510 -0.017 0.000 1.280 -1 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 -1 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 K N 0.719 120.967 120.400 -0.253 0.000 2.442 3 K HA -0.090 4.232 4.320 0.002 0.000 0.198 3 K C -0.053 176.238 176.600 -0.515 0.000 1.044 3 K CA 0.811 56.852 56.287 -0.410 0.000 0.948 3 K CB -0.266 31.910 32.500 -0.542 0.000 0.762 3 K HN 0.197 nan 8.250 nan 0.000 0.472 4 Y N 1.131 121.387 120.300 -0.073 0.000 2.960 4 Y HA 0.278 4.829 4.550 0.002 0.000 0.343 4 Y C -1.878 173.944 175.900 -0.130 0.000 1.106 4 Y CA -2.585 55.472 58.100 -0.072 0.000 1.221 4 Y CB 1.311 39.758 38.460 -0.022 0.000 1.232 4 Y HN 0.044 nan 8.280 nan 0.000 0.577 5 P HA -0.132 nan 4.420 nan 0.000 0.222 5 P C 0.468 177.556 177.300 -0.353 0.000 1.147 5 P CA 1.489 64.371 63.100 -0.363 0.000 0.790 5 P CB 0.060 31.379 31.700 -0.635 0.000 0.780 6 F N -2.040 117.955 119.950 0.075 0.000 2.664 6 F HA 0.213 4.741 4.527 0.002 0.000 0.303 6 F C 0.794 176.626 175.800 0.052 0.000 1.092 6 F CA -0.737 57.296 58.000 0.055 0.000 1.305 6 F CB 0.199 39.228 39.000 0.048 0.000 1.054 6 F HN -0.158 nan 8.300 nan 0.000 0.565 7 L N 1.764 123.093 121.223 0.176 0.000 2.272 7 L HA 0.500 4.842 4.340 0.002 0.000 0.289 7 L C -0.188 176.731 176.870 0.082 0.000 1.032 7 L CA -0.457 54.450 54.840 0.113 0.000 0.810 7 L CB 0.533 42.637 42.059 0.075 0.000 1.205 7 L HN 0.017 nan 8.230 nan 0.000 0.422 8 R N 2.834 123.373 120.500 0.066 0.000 2.923 8 R HA 0.500 4.842 4.340 0.002 0.000 0.252 8 R C -0.712 175.609 176.300 0.034 0.000 1.130 8 R CA -1.019 55.111 56.100 0.050 0.000 1.043 8 R CB 1.209 31.542 30.300 0.056 0.000 1.205 8 R HN 0.551 nan 8.270 nan 0.000 0.495 9 E N 0.935 121.151 120.200 0.027 0.000 2.373 9 E HA 0.113 4.464 4.350 0.002 0.000 0.267 9 E C -0.413 176.201 176.600 0.024 0.000 1.032 9 E CA -0.216 56.197 56.400 0.021 0.000 0.889 9 E CB 1.000 30.711 29.700 0.018 0.000 0.984 9 E HN 0.557 nan 8.360 nan 0.000 0.425 10 A N 2.192 125.024 122.820 0.019 0.000 2.591 10 A HA 0.210 4.531 4.320 0.002 0.000 0.244 10 A C 1.276 178.877 177.584 0.027 0.000 1.031 10 A CA 0.955 53.004 52.037 0.021 0.000 0.767 10 A CB -0.616 18.394 19.000 0.016 0.000 0.942 10 A HN 0.872 nan 8.150 nan 0.000 0.514 11 G N 1.924 110.743 108.800 0.032 0.000 2.148 11 G HA2 -0.170 3.791 3.960 0.002 0.000 0.254 11 G HA3 -0.170 3.791 3.960 0.002 0.000 0.254 11 G C 0.437 175.366 174.900 0.049 0.000 0.981 11 G CA 0.817 45.942 45.100 0.041 0.000 0.670 11 G HN 2.223 nan 8.290 nan 0.000 0.528 12 S N -0.013 115.713 115.700 0.044 0.000 2.523 12 S HA 0.784 5.255 4.470 0.002 0.000 0.275 12 S C 0.550 175.185 174.600 0.058 0.000 1.281 12 S CA 0.539 58.764 58.200 0.042 0.000 1.050 12 S CB 2.050 65.267 63.200 0.028 0.000 0.937 12 S HN 1.524 nan 8.310 nan 0.000 0.492 13 S N 2.492 118.233 115.700 0.067 0.000 2.753 13 S HA 0.628 5.099 4.470 0.002 0.000 0.302 13 S C -0.232 174.446 174.600 0.131 0.000 1.104 13 S CA -0.960 57.307 58.200 0.112 0.000 0.968 13 S CB -0.246 63.039 63.200 0.143 0.000 1.278 13 S HN 0.707 nan 8.310 nan 0.000 0.549 14 F N 2.439 122.406 119.950 0.028 0.000 2.514 14 F HA 0.276 4.804 4.527 0.002 0.000 0.399 14 F C 0.392 176.199 175.800 0.012 0.000 1.011 14 F CA 0.101 58.115 58.000 0.023 0.000 1.109 14 F CB -0.086 38.930 39.000 0.028 0.000 0.980 14 F HN 0.524 nan 8.300 nan 0.000 0.538 15 K N 5.431 125.570 120.400 -0.436 0.000 2.234 15 K HA 0.205 4.526 4.320 0.002 0.000 0.277 15 K C -1.214 174.999 176.600 -0.645 0.000 1.038 15 K CA -0.474 55.574 56.287 -0.398 0.000 0.888 15 K CB 0.589 32.959 32.500 -0.217 0.000 1.091 15 K HN 0.574 nan 8.250 nan 0.000 0.467 16 D N 3.769 123.904 120.400 -0.442 0.000 2.303 16 D HA 0.218 4.860 4.640 0.002 0.000 0.236 16 D C 0.267 176.471 176.300 -0.160 0.000 1.068 16 D CA -0.332 53.475 54.000 -0.321 0.000 0.830 16 D CB 0.987 41.702 40.800 -0.142 0.000 1.109 16 D HN 0.631 nan 8.370 nan 0.000 0.496 17 R N 2.224 122.644 120.500 -0.133 0.000 2.148 17 R HA -0.027 4.314 4.340 0.002 0.000 0.227 17 R C 0.378 176.643 176.300 -0.058 0.000 1.103 17 R CA 0.707 56.755 56.100 -0.087 0.000 0.983 17 R CB 0.312 30.569 30.300 -0.072 0.000 0.874 17 R HN 0.347 nan 8.270 nan 0.000 0.451 18 D N 0.416 120.788 120.400 -0.046 0.000 2.349 18 D HA 0.088 4.729 4.640 0.002 0.000 0.214 18 D C -0.260 176.026 176.300 -0.023 0.000 1.063 18 D CA 0.343 54.324 54.000 -0.032 0.000 0.847 18 D CB 0.690 41.476 40.800 -0.023 0.000 0.933 18 D HN -0.064 nan 8.370 nan 0.000 0.513 19 V N 0.638 120.541 119.914 -0.019 0.000 2.513 19 V HA 0.333 4.455 4.120 0.002 0.000 0.299 19 V C 0.280 176.381 176.094 0.011 0.000 1.035 19 V CA -0.450 61.854 62.300 0.007 0.000 0.889 19 V CB 2.195 34.030 31.823 0.019 0.000 0.988 19 V HN -0.153 nan 8.190 nan 0.000 0.440 20 T N 5.355 119.946 114.554 0.061 0.000 2.842 20 T HA 0.419 4.770 4.350 0.002 0.000 0.308 20 T C -0.133 174.612 174.700 0.075 0.000 1.041 20 T CA -0.600 61.531 62.100 0.051 0.000 0.964 20 T CB 0.638 69.536 68.868 0.051 0.000 0.972 20 T HN 0.570 nan 8.240 nan 0.000 0.460 24 D N 1.806 122.179 120.400 -0.046 0.000 2.312 24 D HA 0.218 4.859 4.640 0.002 0.000 0.211 24 D C 1.412 177.677 176.300 -0.058 0.000 0.964 24 D CA 0.953 54.921 54.000 -0.053 0.000 0.877 24 D CB 0.164 40.926 40.800 -0.063 0.000 0.924 24 D HN 0.495 nan 8.370 nan 0.000 0.515 25 L N -0.104 121.086 121.223 -0.054 0.000 2.781 25 L HA 0.274 4.615 4.340 0.002 0.000 0.245 25 L C 0.700 177.530 176.870 -0.067 0.000 1.118 25 L CA -0.061 54.737 54.840 -0.069 0.000 0.918 25 L CB 0.924 42.942 42.059 -0.068 0.000 1.246 25 L HN -0.209 nan 8.230 nan 0.000 0.526 26 I N 1.400 121.949 120.570 -0.035 0.000 2.337 26 I HA 0.328 4.500 4.170 0.002 0.000 0.291 26 I C 0.353 176.472 176.117 0.003 0.000 1.046 26 I CA -0.109 61.183 61.300 -0.014 0.000 1.324 26 I CB 1.193 39.202 38.000 0.016 0.000 1.409 26 I HN 0.002 nan 8.210 nan 0.000 0.494 27 A N 4.678 127.505 122.820 0.012 0.000 2.330 27 A HA 0.594 4.915 4.320 0.002 0.000 0.327 27 A C 0.044 177.760 177.584 0.220 0.000 1.155 27 A CA -0.534 51.555 52.037 0.088 0.000 0.803 27 A CB 0.728 19.763 19.000 0.058 0.000 1.208 27 A HN 0.628 nan 8.150 nan 0.000 0.477 28 T N 2.604 117.263 114.554 0.175 0.000 2.831 28 T HA 0.073 4.424 4.350 0.002 0.000 0.291 28 T C -0.160 174.698 174.700 0.263 0.000 0.981 28 T CA 0.749 62.958 62.100 0.183 0.000 1.174 28 T CB -0.193 68.732 68.868 0.095 0.000 0.929 28 T HN 0.568 nan 8.240 nan 0.000 0.532 29 W N 3.384 124.705 121.300 0.035 0.000 2.218 29 W HA 0.332 4.994 4.660 0.002 0.000 0.326 29 W C 0.065 176.457 176.519 -0.211 0.000 1.276 29 W CA -0.787 56.444 57.345 -0.190 0.000 1.210 29 W CB 0.435 29.699 29.460 -0.327 0.000 1.143 29 W HN 0.560 nan 8.180 nan 0.000 0.563 30 D N 3.458 123.351 120.400 -0.845 0.000 2.938 30 D HA 0.253 4.894 4.640 0.002 0.000 0.369 30 D C 1.128 176.768 176.300 -1.099 0.000 1.301 30 D CA 0.458 53.962 54.000 -0.826 0.000 0.805 30 D CB -0.165 40.410 40.800 -0.375 0.000 1.161 30 D HN 0.722 nan 8.370 nan 0.000 0.474 31 G N 1.041 108.551 108.800 -2.151 0.000 2.245 31 G HA2 -0.376 3.585 3.960 0.002 0.000 0.264 31 G HA3 -0.376 3.585 3.960 0.002 0.000 0.264 31 G C 0.480 175.180 174.900 -0.333 0.000 0.985 31 G CA 0.602 44.939 45.100 -1.271 0.000 0.625 31 G HN 0.485 nan 8.290 nan 0.000 0.536 32 Q N 0.972 120.595 119.800 -0.295 0.000 2.469 32 Q HA 0.425 4.766 4.340 0.002 0.000 0.279 32 Q C 0.444 176.607 176.000 0.272 0.000 1.097 32 Q CA 0.419 56.234 55.803 0.021 0.000 0.951 32 Q CB 0.350 29.104 28.738 0.026 0.000 1.297 32 Q HN 0.434 nan 8.270 nan 0.000 0.465 33 D N 0.131 120.671 120.400 0.234 0.000 2.472 33 D HA 0.033 4.675 4.640 0.002 0.000 0.237 33 D C -0.918 175.556 176.300 0.289 0.000 1.141 33 D CA 0.282 54.459 54.000 0.295 0.000 0.875 33 D CB 0.456 41.359 40.800 0.172 0.000 1.192 33 D HN 0.371 nan 8.370 nan 0.000 0.450 34 I N 3.994 124.737 120.570 0.288 0.000 2.328 34 I HA 0.175 4.346 4.170 0.002 0.000 0.287 34 I C 0.026 176.248 176.117 0.175 0.000 1.012 34 I CA -0.748 60.621 61.300 0.115 0.000 1.195 34 I CB 1.009 38.839 38.000 -0.284 0.000 1.350 34 I HN 0.179 nan 8.210 nan 0.000 0.464 35 K N 5.940 126.448 120.400 0.180 0.000 2.263 35 K HA 0.711 5.032 4.320 0.002 0.000 0.272 35 K C 0.462 177.149 176.600 0.145 0.000 1.033 35 K CA -0.437 55.941 56.287 0.151 0.000 0.884 35 K CB 1.506 34.078 32.500 0.121 0.000 1.107 35 K HN 0.802 nan 8.250 nan 0.000 0.460 36 G N 4.289 113.183 108.800 0.155 0.000 2.512 36 G HA2 -0.246 3.716 3.960 0.002 0.000 0.254 36 G HA3 -0.246 3.716 3.960 0.002 0.000 0.254 36 G C -2.682 172.335 174.900 0.195 0.000 1.199 36 G CA -0.824 44.358 45.100 0.137 0.000 0.941 36 G HN 0.510 nan 8.290 nan 0.000 0.569 37 P HA 0.533 nan 4.420 nan 0.000 0.271 37 P C -0.362 177.072 177.300 0.224 0.000 1.216 37 P CA 0.966 64.154 63.100 0.147 0.000 0.771 37 P CB 1.346 33.091 31.700 0.075 0.000 0.864 38 A N 3.603 126.645 122.820 0.368 0.000 2.488 38 A HA 0.539 4.860 4.320 0.002 0.000 0.298 38 A C -0.832 176.946 177.584 0.322 0.000 1.044 38 A CA -0.745 51.457 52.037 0.275 0.000 0.693 38 A CB 0.746 19.751 19.000 0.008 0.000 1.272 38 A HN 0.411 nan 8.150 nan 0.000 0.402 39 L N 2.346 123.666 121.223 0.161 0.000 2.416 39 L HA 0.473 4.814 4.340 0.002 0.000 0.272 39 L C 0.009 176.963 176.870 0.141 0.000 1.161 39 L CA 0.237 55.163 54.840 0.144 0.000 0.845 39 L CB 0.665 42.781 42.059 0.096 0.000 1.119 39 L HN 0.695 nan 8.230 nan 0.000 0.464 40 I N 1.211 121.886 120.570 0.176 0.000 2.656 40 I HA 0.544 4.715 4.170 0.002 0.000 0.292 40 I C -0.059 176.128 176.117 0.116 0.000 1.144 40 I CA -0.335 61.050 61.300 0.142 0.000 1.038 40 I CB 1.895 40.031 38.000 0.228 0.000 1.244 40 I HN 0.599 nan 8.210 nan 0.000 0.420 41 G N 5.725 114.575 108.800 0.083 0.000 2.367 41 G HA2 0.560 4.522 3.960 0.002 0.000 0.314 41 G HA3 0.560 4.522 3.960 0.002 0.000 0.314 41 G C -1.090 173.844 174.900 0.057 0.000 1.130 41 G CA -0.323 44.817 45.100 0.068 0.000 0.864 41 G HN 0.403 nan 8.290 nan 0.000 0.486 42 V N 3.568 123.509 119.914 0.046 0.000 2.383 42 V HA 0.235 4.357 4.120 0.002 0.000 0.261 42 V C -2.181 173.915 176.094 0.003 0.000 0.987 42 V CA -1.194 61.122 62.300 0.027 0.000 0.853 42 V CB 1.776 33.617 31.823 0.031 0.000 1.095 42 V HN 0.651 nan 8.190 nan 0.000 0.461 43 P HA 0.188 nan 4.420 nan 0.000 0.228 43 P C -0.355 176.905 177.300 -0.067 0.000 1.748 43 P CA -0.076 62.995 63.100 -0.049 0.000 0.909 43 P CB 0.180 31.840 31.700 -0.067 0.000 1.882 44 L N 0.877 122.071 121.223 -0.048 0.000 2.282 44 L HA 0.435 4.776 4.340 0.002 0.000 0.288 44 L C 0.852 177.699 176.870 -0.039 0.000 1.033 44 L CA 0.356 55.168 54.840 -0.047 0.000 0.807 44 L CB 1.232 43.254 42.059 -0.062 0.000 1.209 44 L HN 0.051 nan 8.230 nan 0.000 0.423 45 S N 1.337 117.009 115.700 -0.046 0.000 2.661 45 S HA 0.158 4.629 4.470 0.002 0.000 0.275 45 S C 1.302 175.886 174.600 -0.026 0.000 1.075 45 S CA -0.353 57.824 58.200 -0.038 0.000 1.251 45 S CB -0.097 63.063 63.200 -0.066 0.000 1.167 45 S HN 0.600 nan 8.310 nan 0.000 0.648 46 K N 2.706 123.096 120.400 -0.016 0.000 2.209 46 K HA 0.052 4.373 4.320 0.002 0.000 0.204 46 K C 1.933 178.547 176.600 0.024 0.000 1.048 46 K CA 1.456 57.748 56.287 0.008 0.000 0.940 46 K CB -0.262 32.249 32.500 0.019 0.000 0.729 46 K HN 0.601 nan 8.250 nan 0.000 0.451 47 S N -0.285 115.437 115.700 0.036 0.000 2.507 47 S HA -0.013 4.458 4.470 0.002 0.000 0.235 47 S C 0.775 175.388 174.600 0.022 0.000 0.988 47 S CA 0.045 58.273 58.200 0.045 0.000 0.944 47 S CB -0.076 63.194 63.200 0.116 0.000 0.762 47 S HN -0.023 nan 8.310 nan 0.000 0.526 48 S N 1.458 117.168 115.700 0.017 0.000 2.537 48 S HA 0.287 4.758 4.470 0.002 0.000 0.286 48 S C 1.361 175.969 174.600 0.013 0.000 1.299 48 S CA -0.411 57.795 58.200 0.010 0.000 1.067 48 S CB 0.231 63.433 63.200 0.003 0.000 0.864 48 S HN 0.339 nan 8.310 nan 0.000 0.494 49 I N 2.251 122.822 120.570 0.002 0.000 2.163 49 I HA -0.156 4.016 4.170 0.002 0.000 0.243 49 I C 1.568 177.700 176.117 0.025 0.000 1.085 49 I CA 0.863 62.165 61.300 0.003 0.000 1.347 49 I CB -0.345 37.647 38.000 -0.013 0.000 1.044 49 I HN 0.593 nan 8.210 nan 0.000 0.408 50 S N -0.657 115.062 115.700 0.031 0.000 2.687 50 S HA 0.210 4.681 4.470 0.002 0.000 0.283 50 S C -0.185 174.473 174.600 0.096 0.000 1.170 50 S CA -0.678 57.560 58.200 0.064 0.000 1.008 50 S CB 1.170 64.402 63.200 0.055 0.000 1.026 50 S HN 0.266 nan 8.310 nan 0.000 0.541 51 H N 0.887 119.973 119.070 0.027 0.000 3.001 51 H HA 0.412 4.969 4.556 0.002 0.000 0.334 51 H C -0.246 175.110 175.328 0.047 0.000 1.034 51 H CA 1.453 57.523 56.048 0.037 0.000 1.420 51 H CB 0.285 30.070 29.762 0.039 0.000 1.405 51 H HN 0.689 nan 8.280 nan 0.000 0.593 52 S N 2.833 118.280 115.700 -0.421 0.000 2.603 52 S HA 0.386 4.858 4.470 0.002 0.000 0.274 52 S C 0.623 175.078 174.600 -0.242 0.000 1.168 52 S CA -0.216 57.840 58.200 -0.240 0.000 0.963 52 S CB 0.733 63.883 63.200 -0.083 0.000 1.078 52 S HN 0.912 nan 8.310 nan 0.000 0.477 53 G N 2.570 111.314 108.800 -0.094 0.000 3.327 53 G HA2 0.397 4.359 3.960 0.002 0.000 0.240 53 G HA3 0.397 4.359 3.960 0.002 0.000 0.240 53 G C 1.191 176.173 174.900 0.137 0.000 1.222 53 G CA 0.319 45.496 45.100 0.127 0.000 0.871 53 G HN 0.991 nan 8.290 nan 0.000 0.525 54 A N 1.207 124.040 122.820 0.022 0.000 2.024 54 A HA -0.089 4.232 4.320 0.002 0.000 0.220 54 A C 2.661 180.239 177.584 -0.009 0.000 1.164 54 A CA 2.091 54.145 52.037 0.028 0.000 0.643 54 A CB -0.520 18.488 19.000 0.013 0.000 0.806 54 A HN 0.828 nan 8.150 nan 0.000 0.451 55 S N -1.370 114.259 115.700 -0.118 0.000 2.493 55 S HA -0.094 4.378 4.470 0.002 0.000 0.243 55 S C 1.383 175.828 174.600 -0.257 0.000 0.991 55 S CA 1.234 59.303 58.200 -0.218 0.000 0.957 55 S CB -0.786 62.209 63.200 -0.343 0.000 0.756 55 S HN 0.500 nan 8.310 nan 0.000 0.521 56 F N 1.073 121.025 119.950 0.002 0.000 2.698 56 F HA 0.435 4.964 4.527 0.002 0.000 0.295 56 F C 2.597 178.406 175.800 0.015 0.000 1.124 56 F CA 0.083 58.087 58.000 0.007 0.000 1.426 56 F CB -0.249 38.752 39.000 0.001 0.000 1.120 56 F HN 0.281 nan 8.300 nan 0.000 0.583 57 A N 1.039 123.959 122.820 0.167 0.000 1.940 57 A HA -0.122 4.199 4.320 0.002 0.000 0.219 57 A C -0.462 177.180 177.584 0.098 0.000 1.176 57 A CA 1.507 53.615 52.037 0.118 0.000 0.631 57 A CB -1.801 17.252 19.000 0.088 0.000 0.814 57 A HN 0.183 nan 8.150 nan 0.000 0.446 58 P HA -0.093 nan 4.420 nan 0.000 0.217 58 P C 1.787 179.137 177.300 0.085 0.000 1.150 58 P CA 1.683 64.828 63.100 0.075 0.000 0.832 58 P CB -0.345 31.390 31.700 0.058 0.000 0.787 59 G N -0.283 108.579 108.800 0.103 0.000 2.459 59 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 59 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 59 G C 1.600 176.555 174.900 0.092 0.000 1.183 59 G CA 2.042 47.206 45.100 0.107 0.000 0.776 59 G HN 0.366 nan 8.290 nan 0.000 0.552 60 T N -0.573 114.036 114.554 0.093 0.000 2.896 60 T HA 0.092 4.443 4.350 0.002 0.000 0.263 60 T C 2.433 177.172 174.700 0.064 0.000 1.050 60 T CA 0.901 63.039 62.100 0.063 0.000 1.140 60 T CB -0.240 68.658 68.868 0.050 0.000 0.877 60 T HN 0.241 nan 8.240 nan 0.000 0.457 61 I N 1.003 121.618 120.570 0.074 0.000 2.179 61 I HA -0.157 4.015 4.170 0.002 0.000 0.242 61 I C 3.215 179.379 176.117 0.077 0.000 1.088 61 I CA 1.343 62.688 61.300 0.075 0.000 1.357 61 I CB -0.391 37.654 38.000 0.074 0.000 1.051 61 I HN 0.168 nan 8.210 nan 0.000 0.409 62 R N 0.258 120.804 120.500 0.078 0.000 2.094 62 R HA -0.251 4.090 4.340 0.002 0.000 0.239 62 R C 2.412 178.768 176.300 0.094 0.000 1.137 62 R CA 1.813 57.961 56.100 0.080 0.000 0.943 62 R CB -0.415 29.933 30.300 0.079 0.000 0.850 62 R HN 0.452 nan 8.270 nan 0.000 0.433 63 Q N -0.390 119.468 119.800 0.096 0.000 2.124 63 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 63 Q C 2.003 178.091 176.000 0.146 0.000 0.977 63 Q CA 1.668 57.547 55.803 0.126 0.000 0.850 63 Q CB 0.004 28.786 28.738 0.074 0.000 0.901 63 Q HN 0.385 nan 8.270 nan 0.000 0.429 64 A N 0.537 123.413 122.820 0.094 0.000 1.898 64 A HA -0.160 4.161 4.320 0.002 0.000 0.216 64 A C 1.973 179.633 177.584 0.126 0.000 1.181 64 A CA 0.990 53.087 52.037 0.100 0.000 0.620 64 A CB -0.615 18.438 19.000 0.088 0.000 0.819 64 A HN 0.396 nan 8.150 nan 0.000 0.442 65 L N 0.099 121.381 121.223 0.098 0.000 1.989 65 L HA -0.174 4.167 4.340 0.002 0.000 0.211 65 L C 2.224 179.138 176.870 0.073 0.000 1.071 65 L CA 2.423 57.301 54.840 0.065 0.000 0.749 65 L CB -0.633 41.458 42.059 0.052 0.000 0.890 65 L HN 0.353 nan 8.230 nan 0.000 0.431 66 K N -1.386 119.071 120.400 0.095 0.000 2.113 66 K HA -0.208 4.113 4.320 0.002 0.000 0.208 66 K C 2.072 178.697 176.600 0.041 0.000 1.047 66 K CA 1.666 57.992 56.287 0.065 0.000 0.928 66 K CB -0.341 32.205 32.500 0.077 0.000 0.716 66 K HN 0.554 nan 8.250 nan 0.000 0.446 67 H N 0.046 119.140 119.070 0.039 0.000 2.547 67 H HA 0.092 4.649 4.556 0.002 0.000 0.272 67 H C 0.273 175.631 175.328 0.051 0.000 0.989 67 H CA 0.156 56.233 56.048 0.048 0.000 1.214 67 H CB 0.387 30.181 29.762 0.054 0.000 1.389 67 H HN 0.054 nan 8.280 nan 0.000 0.577 68 S N 0.604 116.378 115.700 0.124 0.000 2.580 68 S HA 0.055 4.526 4.470 0.002 0.000 0.274 68 S C 0.447 175.075 174.600 0.047 0.000 1.329 68 S CA -0.456 57.784 58.200 0.067 0.000 1.036 68 S CB 2.043 65.224 63.200 -0.031 0.000 0.919 68 S HN 0.240 nan 8.310 nan 0.000 0.515 69 S N 1.135 116.871 115.700 0.060 0.000 2.560 69 S HA 0.275 4.747 4.470 0.002 0.000 0.284 69 S C 1.039 175.681 174.600 0.069 0.000 1.327 69 S CA -0.302 57.947 58.200 0.082 0.000 1.055 69 S CB 0.464 63.731 63.200 0.112 0.000 0.868 69 S HN 0.830 nan 8.310 nan 0.000 0.506 70 A N 4.168 127.067 122.820 0.133 0.000 2.251 70 A HA 0.192 4.514 4.320 0.002 0.000 0.209 70 A C 0.277 177.952 177.584 0.152 0.000 1.187 70 A CA 0.047 52.170 52.037 0.144 0.000 0.823 70 A CB -0.319 18.803 19.000 0.203 0.000 0.846 70 A HN 0.860 nan 8.150 nan 0.000 0.486 71 Y N 1.157 121.436 120.300 -0.036 0.000 2.365 71 Y HA 0.471 5.022 4.550 0.002 0.000 0.340 71 Y C 0.422 176.232 175.900 -0.150 0.000 1.016 71 Y CA -1.067 56.900 58.100 -0.221 0.000 1.196 71 Y CB 0.702 38.998 38.460 -0.273 0.000 1.167 71 Y HN 0.038 nan 8.280 nan 0.000 0.509 72 S N 4.958 120.178 115.700 -0.799 0.000 2.442 72 S HA 0.600 5.072 4.470 0.002 0.000 0.297 72 S C 0.732 174.696 174.600 -1.060 0.000 1.131 72 S CA -0.127 57.649 58.200 -0.707 0.000 1.092 72 S CB 0.880 63.835 63.200 -0.409 0.000 0.998 72 S HN 0.951 nan 8.310 nan 0.000 0.478 73 A N 3.909 126.308 122.820 -0.703 0.000 1.970 73 A HA 0.068 4.389 4.320 0.002 0.000 0.216 73 A C 1.862 179.307 177.584 -0.231 0.000 1.170 73 A CA 1.009 52.787 52.037 -0.431 0.000 0.645 73 A CB -0.589 18.334 19.000 -0.128 0.000 0.816 73 A HN 0.916 nan 8.150 nan 0.000 0.447 74 E N -0.938 119.146 120.200 -0.194 0.000 2.333 74 E HA -0.132 4.220 4.350 0.002 0.000 0.198 74 E C 1.174 177.705 176.600 -0.115 0.000 1.007 74 E CA 0.711 57.044 56.400 -0.111 0.000 0.845 74 E CB 0.016 29.670 29.700 -0.077 0.000 0.766 74 E HN 0.441 nan 8.360 nan 0.000 0.507 75 L N -1.170 119.943 121.223 -0.183 0.000 2.515 75 L HA 0.254 4.595 4.340 0.002 0.000 0.223 75 L C 1.454 178.266 176.870 -0.098 0.000 1.079 75 L CA 1.109 55.868 54.840 -0.135 0.000 0.857 75 L CB 0.482 42.446 42.059 -0.158 0.000 1.050 75 L HN 0.224 nan 8.230 nan 0.000 0.476 76 G N 0.277 108.996 108.800 -0.135 0.000 2.168 76 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 76 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 76 G C 0.206 175.200 174.900 0.156 0.000 0.997 76 G CA 0.847 45.977 45.100 0.050 0.000 0.708 76 G HN 0.501 nan 8.290 nan 0.000 0.520 77 E N -1.277 118.938 120.200 0.025 0.000 2.437 77 E HA 0.504 4.855 4.350 0.002 0.000 0.280 77 E C -0.699 175.884 176.600 -0.028 0.000 1.044 77 E CA -1.268 55.191 56.400 0.099 0.000 0.826 77 E CB 0.690 30.446 29.700 0.093 0.000 1.358 77 E HN 0.284 nan 8.360 nan 0.000 0.459 78 H N 0.278 119.444 119.070 0.160 0.000 2.790 78 H HA 0.057 4.614 4.556 0.002 0.000 0.358 78 H C 1.335 176.665 175.328 0.003 0.000 1.103 78 H CA 0.516 56.619 56.048 0.091 0.000 1.426 78 H CB 1.703 31.514 29.762 0.082 0.000 1.424 78 H HN 0.496 nan 8.280 nan 0.000 0.599 79 V N 0.796 120.753 119.914 0.071 0.000 3.217 79 V HA 0.059 4.181 4.120 0.002 0.000 0.264 79 V C 0.892 177.001 176.094 0.024 0.000 1.135 79 V CA 0.372 62.672 62.300 0.001 0.000 1.142 79 V CB -0.093 31.697 31.823 -0.055 0.000 0.754 79 V HN 0.254 nan 8.190 nan 0.000 0.484 80 V N 0.816 120.762 119.914 0.054 0.000 2.656 80 V HA 0.541 4.662 4.120 0.002 0.000 0.307 80 V C 1.091 177.204 176.094 0.031 0.000 1.051 80 V CA 0.551 62.867 62.300 0.028 0.000 0.893 80 V CB 2.425 34.249 31.823 0.001 0.000 0.999 80 V HN 0.509 nan 8.190 nan 0.000 0.426 81 S N 4.045 119.752 115.700 0.012 0.000 2.339 81 S HA 0.014 4.485 4.470 0.002 0.000 0.213 81 S C 1.253 175.824 174.600 -0.048 0.000 1.033 81 S CA 0.622 58.821 58.200 -0.002 0.000 0.950 81 S CB -0.102 63.105 63.200 0.013 0.000 0.893 81 S HN 0.777 nan 8.310 nan 0.000 0.492 82 E N 2.130 122.301 120.200 -0.048 0.000 2.012 82 E HA 0.413 4.764 4.350 0.002 0.000 0.192 82 E C 0.270 176.806 176.600 -0.106 0.000 0.977 82 E CA 0.467 56.825 56.400 -0.070 0.000 0.832 82 E CB -0.389 29.276 29.700 -0.058 0.000 0.790 82 E HN 0.608 nan 8.360 nan 0.000 0.466 83 L N -2.483 118.656 121.223 -0.141 0.000 2.671 83 L HA 0.629 4.971 4.340 0.002 0.000 0.259 83 L C -1.672 175.061 176.870 -0.229 0.000 1.021 83 L CA -1.280 53.437 54.840 -0.206 0.000 0.871 83 L CB 1.270 43.147 42.059 -0.303 0.000 1.472 83 L HN 0.092 nan 8.230 nan 0.000 0.410 84 L N 1.703 122.800 121.223 -0.209 0.000 2.377 84 L HA 0.630 4.972 4.340 0.002 0.000 0.270 84 L C -1.270 175.531 176.870 -0.116 0.000 0.991 84 L CA -0.040 54.722 54.840 -0.129 0.000 0.851 84 L CB 0.997 43.032 42.059 -0.039 0.000 1.218 84 L HN 0.556 nan 8.230 nan 0.000 0.420 85 Y N 2.409 122.706 120.300 -0.005 0.000 2.480 85 Y HA 0.226 4.778 4.550 0.002 0.000 0.338 85 Y C 0.612 176.491 175.900 -0.034 0.000 1.220 85 Y CA 0.230 58.319 58.100 -0.018 0.000 1.430 85 Y CB 0.434 38.826 38.460 -0.113 0.000 1.311 85 Y HN 0.541 nan 8.280 nan 0.000 0.575 86 D N 3.056 123.584 120.400 0.213 0.000 2.460 86 D HA 0.148 4.790 4.640 0.002 0.000 0.232 86 D C 0.113 176.484 176.300 0.118 0.000 1.079 86 D CA -0.339 53.734 54.000 0.121 0.000 0.864 86 D CB 0.916 41.784 40.800 0.114 0.000 1.048 86 D HN 0.340 nan 8.370 nan 0.000 0.523 87 L N 3.207 124.408 121.223 -0.037 0.000 2.362 87 L HA 0.220 4.561 4.340 0.002 0.000 0.219 87 L C 1.725 178.641 176.870 0.077 0.000 1.134 87 L CA 1.212 56.004 54.840 -0.079 0.000 0.807 87 L CB -1.278 40.461 42.059 -0.534 0.000 0.927 87 L HN 0.784 nan 8.230 nan 0.000 0.447 88 G N -1.449 107.387 108.800 0.059 0.000 2.428 88 G HA2 -0.130 3.831 3.960 0.002 0.000 0.202 88 G HA3 -0.130 3.831 3.960 0.002 0.000 0.202 88 G C -1.266 173.662 174.900 0.048 0.000 1.247 88 G CA -0.569 44.569 45.100 0.063 0.000 1.020 88 G HN 0.033 nan 8.290 nan 0.000 0.529 89 D N 0.123 120.548 120.400 0.041 0.000 2.248 89 D HA 0.592 5.234 4.640 0.002 0.000 0.246 89 D C 0.465 176.783 176.300 0.030 0.000 1.027 89 D CA -0.353 53.669 54.000 0.036 0.000 0.853 89 D CB 1.654 42.470 40.800 0.026 0.000 1.243 89 D HN 0.527 nan 8.370 nan 0.000 0.462 90 I N 1.533 122.125 120.570 0.036 0.000 2.452 90 I HA -0.024 4.147 4.170 0.002 0.000 0.287 90 I C 0.891 177.027 176.117 0.031 0.000 1.079 90 I CA -0.165 61.157 61.300 0.037 0.000 1.387 90 I CB 0.456 38.490 38.000 0.058 0.000 1.404 90 I HN 0.152 nan 8.210 nan 0.000 0.522 91 D N 8.068 128.477 120.400 0.014 0.000 2.487 91 D HA 0.056 4.697 4.640 0.002 0.000 0.243 91 D C -0.452 175.910 176.300 0.102 0.000 1.154 91 D CA 0.159 54.169 54.000 0.016 0.000 0.876 91 D CB 0.743 41.516 40.800 -0.044 0.000 1.161 91 D HN 0.301 nan 8.370 nan 0.000 0.478 92 I N 1.754 122.379 120.570 0.091 0.000 2.465 92 I HA 0.324 4.495 4.170 0.002 0.000 0.291 92 I C -0.477 175.720 176.117 0.134 0.000 1.014 92 I CA -0.888 60.493 61.300 0.136 0.000 1.093 92 I CB 0.840 38.870 38.000 0.050 0.000 1.267 92 I HN 0.346 nan 8.210 nan 0.000 0.431 93 H N 4.215 123.353 119.070 0.114 0.000 2.928 93 H HA 0.177 4.734 4.556 0.002 0.000 0.338 93 H C 1.285 176.634 175.328 0.035 0.000 1.047 93 H CA 0.942 57.037 56.048 0.078 0.000 1.435 93 H CB 1.463 31.264 29.762 0.064 0.000 1.428 93 H HN 0.575 nan 8.280 nan 0.000 0.590 94 V N 2.009 121.829 119.914 -0.156 0.000 2.913 94 V HA -0.099 4.022 4.120 0.002 0.000 0.260 94 V C 1.036 177.208 176.094 0.129 0.000 1.098 94 V CA 2.414 64.697 62.300 -0.028 0.000 1.121 94 V CB -0.257 31.504 31.823 -0.103 0.000 0.714 94 V HN 0.864 nan 8.190 nan 0.000 0.487 95 T N -1.455 113.349 114.554 0.417 0.000 3.048 95 T HA 0.223 4.575 4.350 0.002 0.000 0.254 95 T C 0.049 174.839 174.700 0.150 0.000 0.942 95 T CA 0.288 62.563 62.100 0.292 0.000 0.931 95 T CB 0.212 69.255 68.868 0.293 0.000 1.220 95 T HN 0.530 nan 8.240 nan 0.000 0.503 96 D N 1.007 121.457 120.400 0.084 0.000 2.329 96 D HA 0.369 5.010 4.640 0.002 0.000 0.232 96 D C 0.407 176.688 176.300 -0.033 0.000 1.088 96 D CA -0.395 53.512 54.000 -0.155 0.000 0.835 96 D CB 1.164 41.661 40.800 -0.505 0.000 1.078 96 D HN -0.045 nan 8.370 nan 0.000 0.495 97 I N 4.023 124.577 120.570 -0.027 0.000 2.867 97 I HA -0.121 4.050 4.170 0.002 0.000 0.265 97 I C 2.261 178.376 176.117 -0.004 0.000 1.162 97 I CA 0.512 61.825 61.300 0.023 0.000 1.471 97 I CB -0.009 38.009 38.000 0.031 0.000 1.123 97 I HN 0.453 nan 8.210 nan 0.000 0.440 98 V N -0.839 119.002 119.914 -0.121 0.000 2.295 98 V HA -0.276 3.845 4.120 0.002 0.000 0.246 98 V C 2.476 178.373 176.094 -0.329 0.000 1.049 98 V CA 1.869 64.016 62.300 -0.256 0.000 1.024 98 V CB -1.404 30.269 31.823 -0.251 0.000 0.648 98 V HN 0.332 nan 8.190 nan 0.000 0.447 99 K N 0.644 120.912 120.400 -0.221 0.000 2.089 99 K HA -0.220 4.101 4.320 0.002 0.000 0.210 99 K C 2.388 178.748 176.600 -0.400 0.000 1.048 99 K CA 2.149 58.271 56.287 -0.275 0.000 0.926 99 K CB -0.352 31.990 32.500 -0.263 0.000 0.714 99 K HN 0.578 nan 8.250 nan 0.000 0.448 100 S N -0.211 115.388 115.700 -0.168 0.000 2.382 100 S HA -0.146 4.325 4.470 0.002 0.000 0.228 100 S C 1.621 176.199 174.600 -0.036 0.000 1.027 100 S CA 1.368 59.538 58.200 -0.050 0.000 0.991 100 S CB -0.364 62.858 63.200 0.037 0.000 0.823 100 S HN 0.452 nan 8.310 nan 0.000 0.469 101 H N -0.049 118.967 119.070 -0.090 0.000 2.462 101 H HA 0.063 4.620 4.556 0.002 0.000 0.292 101 H C 1.926 177.306 175.328 0.087 0.000 1.049 101 H CA 1.358 57.397 56.048 -0.014 0.000 1.334 101 H CB -0.130 29.595 29.762 -0.062 0.000 1.404 101 H HN 0.586 nan 8.280 nan 0.000 0.544 102 H N -1.386 117.766 119.070 0.137 0.000 2.395 102 H HA -0.086 4.471 4.556 0.002 0.000 0.299 102 H C 1.756 177.213 175.328 0.215 0.000 1.070 102 H CA 0.661 56.801 56.048 0.153 0.000 1.356 102 H CB 0.350 30.145 29.762 0.054 0.000 1.401 102 H HN 0.410 nan 8.280 nan 0.000 0.524 103 H N 0.487 119.700 119.070 0.238 0.000 2.353 103 H HA -0.106 4.451 4.556 0.002 0.000 0.300 103 H C 2.394 177.792 175.328 0.117 0.000 1.090 103 H CA 1.260 57.396 56.048 0.146 0.000 1.327 103 H CB -0.317 29.508 29.762 0.105 0.000 1.383 103 H HN 0.360 nan 8.280 nan 0.000 0.508 104 I N -0.287 120.424 120.570 0.235 0.000 2.179 104 I HA -0.276 3.895 4.170 0.002 0.000 0.242 104 I C 2.430 178.650 176.117 0.173 0.000 1.088 104 I CA 1.351 62.738 61.300 0.145 0.000 1.357 104 I CB -0.408 37.621 38.000 0.048 0.000 1.051 104 I HN 0.078 nan 8.210 nan 0.000 0.409 105 F N 1.676 121.675 119.950 0.081 0.000 2.075 105 F HA -0.271 4.258 4.527 0.002 0.000 0.297 105 F C 2.721 178.577 175.800 0.094 0.000 1.113 105 F CA 1.673 59.703 58.000 0.050 0.000 1.218 105 F CB -0.229 38.791 39.000 0.032 0.000 0.984 105 F HN 0.000 nan 8.300 nan 0.000 0.472 106 Q N 0.060 119.839 119.800 -0.035 0.000 2.077 106 Q HA -0.136 4.205 4.340 0.002 0.000 0.206 106 Q C 1.089 177.048 176.000 -0.068 0.000 0.989 106 Q CA 1.635 57.369 55.803 -0.116 0.000 0.853 106 Q CB -0.687 28.098 28.738 0.078 0.000 0.907 106 Q HN 0.359 nan 8.270 nan 0.000 0.418 110 A N 1.430 124.206 122.820 -0.073 0.000 1.930 110 A HA 0.011 4.332 4.320 0.002 0.000 0.217 110 A C 1.998 179.577 177.584 -0.009 0.000 1.175 110 A CA 1.663 53.667 52.037 -0.056 0.000 0.627 110 A CB -0.737 18.265 19.000 0.004 0.000 0.815 110 A HN 0.386 nan 8.150 nan 0.000 0.443 111 L N -0.822 120.430 121.223 0.048 0.000 2.072 111 L HA -0.122 4.220 4.340 0.002 0.000 0.205 111 L C 2.527 179.543 176.870 0.243 0.000 1.079 111 L CA 0.900 55.808 54.840 0.113 0.000 0.752 111 L CB -0.507 41.505 42.059 -0.078 0.000 0.906 111 L HN 0.347 nan 8.230 nan 0.000 0.436 112 L N -1.099 120.242 121.223 0.197 0.000 2.093 112 L HA -0.172 4.169 4.340 0.002 0.000 0.208 112 L C 2.719 179.577 176.870 -0.021 0.000 1.085 112 L CA 0.911 55.821 54.840 0.117 0.000 0.755 112 L CB -0.462 41.578 42.059 -0.031 0.000 0.904 112 L HN 0.185 nan 8.230 nan 0.000 0.435 113 S N -0.063 115.542 115.700 -0.157 0.000 2.343 113 S HA -0.187 4.284 4.470 0.002 0.000 0.219 113 S C 1.515 176.055 174.600 -0.100 0.000 1.033 113 S CA 1.621 59.711 58.200 -0.183 0.000 1.014 113 S CB -0.305 62.722 63.200 -0.287 0.000 0.915 113 S HN 0.448 nan 8.310 nan 0.000 0.435 114 D N 0.404 120.751 120.400 -0.089 0.000 2.264 114 D HA -0.019 4.622 4.640 0.002 0.000 0.208 114 D C 0.049 176.111 176.300 -0.397 0.000 0.966 114 D CA 1.002 54.878 54.000 -0.207 0.000 0.864 114 D CB -0.162 40.519 40.800 -0.198 0.000 0.933 114 D HN 0.498 nan 8.370 nan 0.000 0.499 115 H N -1.385 117.689 119.070 0.006 0.000 2.448 115 H HA 0.246 4.803 4.556 0.002 0.000 0.237 115 H C -1.893 173.489 175.328 0.091 0.000 1.391 115 H CA -1.448 54.622 56.048 0.036 0.000 1.477 115 H CB 1.388 31.136 29.762 -0.023 0.000 1.520 115 H HN -0.107 nan 8.280 nan 0.000 0.502 116 P HA -0.118 nan 4.420 nan 0.000 0.225 116 P C 0.526 177.889 177.300 0.105 0.000 1.148 116 P CA 1.079 64.225 63.100 0.077 0.000 0.779 116 P CB 0.452 32.176 31.700 0.039 0.000 0.780 117 D N -2.785 117.706 120.400 0.151 0.000 2.340 117 D HA 0.009 4.650 4.640 0.002 0.000 0.217 117 D C -0.097 176.328 176.300 0.208 0.000 1.081 117 D CA -0.152 53.938 54.000 0.149 0.000 0.842 117 D CB -0.161 40.719 40.800 0.134 0.000 0.934 117 D HN 0.178 nan 8.370 nan 0.000 0.511 118 W N 2.146 123.454 121.300 0.013 0.000 2.304 118 W HA 0.258 4.919 4.660 0.002 0.000 0.313 118 W C -0.652 175.854 176.519 -0.021 0.000 1.323 118 W CA -0.692 56.636 57.345 -0.029 0.000 1.223 118 W CB 0.543 29.952 29.460 -0.085 0.000 1.237 118 W HN -0.392 nan 8.180 nan 0.000 0.535 119 V N 10.340 130.157 119.914 -0.162 0.000 2.311 119 V HA 0.224 4.345 4.120 0.002 0.000 0.275 119 V C -1.912 173.805 176.094 -0.628 0.000 1.022 119 V CA -2.051 60.044 62.300 -0.342 0.000 0.830 119 V CB 1.015 32.782 31.823 -0.094 0.000 1.012 119 V HN 0.404 nan 8.190 nan 0.000 0.452 120 P HA 0.158 nan 4.420 nan 0.000 0.267 120 P C -0.729 176.442 177.300 -0.214 0.000 1.209 120 P CA -0.209 62.363 63.100 -0.879 0.000 0.763 120 P CB 0.485 31.574 31.700 -1.018 0.000 0.816 121 L N 5.810 127.037 121.223 0.006 0.000 2.287 121 L HA 0.333 4.674 4.340 0.002 0.000 0.280 121 L C 0.143 177.062 176.870 0.081 0.000 1.055 121 L CA 0.153 55.015 54.840 0.035 0.000 0.863 121 L CB -0.149 41.947 42.059 0.062 0.000 1.245 121 L HN 0.307 nan 8.230 nan 0.000 0.432 122 I N 4.046 124.654 120.570 0.063 0.000 2.331 122 I HA 0.229 4.400 4.170 0.002 0.000 0.292 122 I C -0.606 175.561 176.117 0.083 0.000 0.998 122 I CA -0.697 60.662 61.300 0.098 0.000 1.267 122 I CB 1.196 39.271 38.000 0.125 0.000 1.386 122 I HN 0.199 nan 8.210 nan 0.000 0.476 123 L N 6.720 127.994 121.223 0.085 0.000 2.283 123 L HA 0.467 4.808 4.340 0.002 0.000 0.281 123 L C 0.769 177.679 176.870 0.067 0.000 1.033 123 L CA -0.022 54.861 54.840 0.073 0.000 0.848 123 L CB 0.698 42.800 42.059 0.072 0.000 1.226 123 L HN 0.619 nan 8.230 nan 0.000 0.429 124 G N 1.269 110.108 108.800 0.065 0.000 2.651 124 G HA2 0.535 4.497 3.960 0.002 0.000 0.260 124 G HA3 0.535 4.497 3.960 0.002 0.000 0.260 124 G C 0.137 175.064 174.900 0.046 0.000 1.216 124 G CA 0.226 45.358 45.100 0.053 0.000 0.913 124 G HN 0.982 nan 8.290 nan 0.000 0.535 125 G N -0.412 108.405 108.800 0.029 0.000 2.712 125 G HA2 0.278 4.239 3.960 0.002 0.000 0.686 125 G HA3 0.278 4.239 3.960 0.002 0.000 0.686 125 G C -0.378 174.541 174.900 0.031 0.000 1.321 125 G CA 0.285 45.394 45.100 0.015 0.000 0.813 125 G HN 1.275 nan 8.290 nan 0.000 0.599 126 D N -0.674 119.742 120.400 0.026 0.000 2.506 126 D HA 0.335 4.976 4.640 0.002 0.000 0.272 126 D C 1.375 177.711 176.300 0.061 0.000 1.214 126 D CA -0.250 53.775 54.000 0.042 0.000 1.067 126 D CB 0.370 41.189 40.800 0.031 0.000 1.117 126 D HN 0.454 nan 8.370 nan 0.000 0.578 127 N N -1.166 117.578 118.700 0.072 0.000 2.137 127 N HA -0.225 4.516 4.740 0.002 0.000 0.190 127 N C 1.559 177.119 175.510 0.083 0.000 1.017 127 N CA 1.576 54.681 53.050 0.093 0.000 0.859 127 N CB -0.062 38.480 38.487 0.092 0.000 1.002 127 N HN 0.509 nan 8.380 nan 0.000 0.428 128 S N 0.835 116.591 115.700 0.093 0.000 2.469 128 S HA -0.129 4.343 4.470 0.002 0.000 0.238 128 S C 1.916 176.664 174.600 0.247 0.000 0.998 128 S CA 0.692 58.988 58.200 0.160 0.000 0.957 128 S CB -0.835 62.490 63.200 0.209 0.000 0.764 128 S HN 0.554 nan 8.310 nan 0.000 0.514 129 I N -0.065 120.565 120.570 0.100 0.000 2.756 129 I HA -0.050 4.121 4.170 0.002 0.000 0.262 129 I C 1.873 178.021 176.117 0.052 0.000 1.225 129 I CA 1.102 62.412 61.300 0.016 0.000 1.472 129 I CB -0.668 37.321 38.000 -0.017 0.000 1.094 129 I HN 0.129 nan 8.210 nan 0.000 0.454 130 S N 0.859 116.587 115.700 0.047 0.000 2.399 130 S HA -0.220 4.252 4.470 0.002 0.000 0.231 130 S C 1.796 176.330 174.600 -0.109 0.000 1.022 130 S CA 1.633 59.819 58.200 -0.022 0.000 0.983 130 S CB -0.679 62.461 63.200 -0.100 0.000 0.803 130 S HN 0.745 nan 8.310 nan 0.000 0.480 131 Y N 2.521 122.723 120.300 -0.164 0.000 2.114 131 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 131 Y C 2.522 178.380 175.900 -0.070 0.000 1.143 131 Y CA 1.617 59.625 58.100 -0.152 0.000 1.135 131 Y CB -0.761 37.631 38.460 -0.114 0.000 0.980 131 Y HN 0.156 nan 8.280 nan 0.000 0.499 132 S N -0.657 114.977 115.700 -0.111 0.000 2.383 132 S HA -0.169 4.302 4.470 0.002 0.000 0.227 132 S C 2.025 176.590 174.600 -0.059 0.000 1.026 132 S CA 1.727 59.857 58.200 -0.116 0.000 0.981 132 S CB -0.690 62.573 63.200 0.106 0.000 0.818 132 S HN 0.806 nan 8.310 nan 0.000 0.472 133 T N 0.428 114.930 114.554 -0.087 0.000 2.812 133 T HA 0.133 4.484 4.350 0.002 0.000 0.264 133 T C 1.730 176.233 174.700 -0.328 0.000 1.042 133 T CA 0.751 62.772 62.100 -0.131 0.000 1.140 133 T CB -0.492 68.335 68.868 -0.069 0.000 0.870 133 T HN 0.324 nan 8.240 nan 0.000 0.445 134 I N 1.100 121.433 120.570 -0.395 0.000 2.500 134 I HA 0.017 4.188 4.170 0.002 0.000 0.252 134 I C 2.834 178.774 176.117 -0.295 0.000 1.142 134 I CA 0.956 61.962 61.300 -0.489 0.000 1.451 134 I CB -0.270 37.523 38.000 -0.344 0.000 1.093 134 I HN 0.235 nan 8.210 nan 0.000 0.430 135 K N 1.709 121.942 120.400 -0.278 0.000 2.026 135 K HA -0.204 4.118 4.320 0.002 0.000 0.208 135 K C 2.226 178.865 176.600 0.066 0.000 1.048 135 K CA 1.563 57.722 56.287 -0.214 0.000 0.929 135 K CB -0.123 32.052 32.500 -0.542 0.000 0.713 135 K HN 0.259 nan 8.250 nan 0.000 0.439 136 A N 2.063 125.005 122.820 0.203 0.000 1.892 136 A HA -0.194 4.127 4.320 0.002 0.000 0.218 136 A C 2.104 179.696 177.584 0.014 0.000 1.188 136 A CA 1.727 53.882 52.037 0.196 0.000 0.631 136 A CB -0.618 18.413 19.000 0.051 0.000 0.822 136 A HN 0.339 nan 8.150 nan 0.000 0.447 137 I N -0.196 120.282 120.570 -0.154 0.000 2.127 137 I HA -0.287 3.884 4.170 0.002 0.000 0.241 137 I C 2.994 179.014 176.117 -0.161 0.000 1.075 137 I CA 1.709 62.867 61.300 -0.237 0.000 1.334 137 I CB -1.624 36.135 38.000 -0.403 0.000 1.040 137 I HN 0.389 nan 8.210 nan 0.000 0.405 138 A N 0.233 122.991 122.820 -0.103 0.000 1.933 138 A HA -0.213 4.109 4.320 0.002 0.000 0.218 138 A C 2.177 179.767 177.584 0.011 0.000 1.175 138 A CA 1.389 53.407 52.037 -0.031 0.000 0.628 138 A CB -0.590 18.405 19.000 -0.007 0.000 0.814 138 A HN 0.573 nan 8.150 nan 0.000 0.444 139 Q N -1.558 118.272 119.800 0.051 0.000 2.432 139 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 139 Q C 1.289 177.363 176.000 0.123 0.000 0.945 139 Q CA 1.308 57.176 55.803 0.108 0.000 0.924 139 Q CB 0.146 28.986 28.738 0.170 0.000 1.016 139 Q HN 0.609 nan 8.270 nan 0.000 0.503 140 T N -0.287 114.297 114.554 0.050 0.000 3.018 140 T HA 0.090 4.441 4.350 0.002 0.000 0.246 140 T C 1.497 176.127 174.700 -0.118 0.000 1.026 140 T CA 0.177 62.258 62.100 -0.031 0.000 1.081 140 T CB 0.407 69.210 68.868 -0.109 0.000 0.970 140 T HN -0.035 nan 8.240 nan 0.000 0.475 141 K N 0.429 120.702 120.400 -0.212 0.000 2.287 141 K HA 0.458 4.779 4.320 0.002 0.000 0.199 141 K C 1.196 177.713 176.600 -0.138 0.000 1.061 141 K CA 0.626 56.638 56.287 -0.459 0.000 0.976 141 K CB 0.630 32.505 32.500 -1.042 0.000 0.898 141 K HN 0.425 nan 8.250 nan 0.000 0.492 142 G N 0.423 109.226 108.800 0.005 0.000 2.343 142 G HA2 -0.180 3.782 3.960 0.002 0.000 0.562 142 G HA3 -0.180 3.782 3.960 0.002 0.000 0.562 142 G C -0.974 174.041 174.900 0.192 0.000 1.269 142 G CA -0.708 44.492 45.100 0.165 0.000 1.011 142 G HN -0.085 nan 8.290 nan 0.000 0.498 143 T N 1.641 116.294 114.554 0.166 0.000 2.709 143 T HA 0.403 4.754 4.350 0.002 0.000 0.269 143 T C 0.325 175.108 174.700 0.139 0.000 1.008 143 T CA 1.488 63.659 62.100 0.119 0.000 1.194 143 T CB -0.092 68.807 68.868 0.052 0.000 0.986 143 T HN 0.787 nan 8.240 nan 0.000 0.508 144 T N 3.286 117.917 114.554 0.128 0.000 2.812 144 T HA 0.611 4.963 4.350 0.002 0.000 0.282 144 T C 0.071 174.850 174.700 0.131 0.000 0.990 144 T CA -0.634 61.556 62.100 0.150 0.000 0.960 144 T CB 1.418 70.360 68.868 0.122 0.000 0.948 144 T HN 0.708 nan 8.240 nan 0.000 0.438 145 A N 2.977 125.860 122.820 0.106 0.000 2.327 145 A HA 0.739 5.060 4.320 0.002 0.000 0.283 145 A C -0.280 177.412 177.584 0.179 0.000 1.127 145 A CA -0.488 51.622 52.037 0.121 0.000 0.810 145 A CB 0.521 19.547 19.000 0.043 0.000 1.066 145 A HN 0.669 nan 8.150 nan 0.000 0.492 146 V N 3.535 123.564 119.914 0.191 0.000 2.448 146 V HA 0.336 4.458 4.120 0.002 0.000 0.295 146 V C -0.330 175.824 176.094 0.100 0.000 1.025 146 V CA -0.169 62.267 62.300 0.226 0.000 0.859 146 V CB 1.475 33.500 31.823 0.336 0.000 0.988 146 V HN 0.724 nan 8.190 nan 0.000 0.431 147 I N 5.583 126.186 120.570 0.056 0.000 2.337 147 I HA 0.341 4.513 4.170 0.002 0.000 0.285 147 I C 0.161 176.203 176.117 -0.125 0.000 1.041 147 I CA -0.283 60.958 61.300 -0.099 0.000 1.199 147 I CB 1.146 39.064 38.000 -0.137 0.000 1.370 147 I HN 0.738 nan 8.210 nan 0.000 0.470 148 Q N 6.284 125.977 119.800 -0.179 0.000 2.340 148 Q HA 0.479 4.821 4.340 0.002 0.000 0.259 148 Q C -1.376 174.495 176.000 -0.215 0.000 0.964 148 Q CA -0.556 55.181 55.803 -0.110 0.000 0.900 148 Q CB 1.174 29.803 28.738 -0.182 0.000 1.228 148 Q HN 0.357 nan 8.270 nan 0.000 0.449 149 F N 2.468 122.406 119.950 -0.020 0.000 2.438 149 F HA 0.438 4.967 4.527 0.002 0.000 0.356 149 F C 0.273 176.059 175.800 -0.025 0.000 1.099 149 F CA 0.236 58.216 58.000 -0.033 0.000 1.185 149 F CB 1.096 40.079 39.000 -0.029 0.000 1.115 149 F HN 0.668 nan 8.300 nan 0.000 0.526 150 D N 1.189 121.641 120.400 0.087 0.000 2.738 150 D HA 0.248 4.889 4.640 0.002 0.000 0.229 150 D C -0.039 176.199 176.300 -0.104 0.000 1.200 150 D CA -0.352 53.660 54.000 0.021 0.000 0.746 150 D CB 1.520 42.335 40.800 0.025 0.000 1.597 150 D HN 0.464 nan 8.370 nan 0.000 0.471 151 A N 2.275 124.964 122.820 -0.218 0.000 2.016 151 A HA 0.073 4.394 4.320 0.002 0.000 0.217 151 A C 0.410 177.654 177.584 -0.566 0.000 1.162 151 A CA 1.133 52.908 52.037 -0.436 0.000 0.662 151 A CB -0.324 18.324 19.000 -0.586 0.000 0.812 151 A HN 0.584 nan 8.150 nan 0.000 0.450 152 H N -2.600 116.426 119.070 -0.075 0.000 2.529 152 H HA 0.475 5.032 4.556 0.002 0.000 0.348 152 H C 0.605 175.870 175.328 -0.104 0.000 1.152 152 H CA -0.773 55.224 56.048 -0.085 0.000 1.202 152 H CB 0.794 30.557 29.762 0.002 0.000 1.562 152 H HN 0.186 nan 8.280 nan 0.000 0.515 153 H N 1.105 120.249 119.070 0.124 0.000 2.423 153 H HA -0.089 4.468 4.556 0.002 0.000 0.297 153 H C 0.070 175.424 175.328 0.044 0.000 1.075 153 H CA 1.345 57.421 56.048 0.048 0.000 1.342 153 H CB 0.061 29.871 29.762 0.080 0.000 1.395 153 H HN 0.801 nan 8.280 nan 0.000 0.530 154 D N -0.730 119.778 120.400 0.180 0.000 2.699 154 D HA -0.129 4.512 4.640 0.002 0.000 0.239 154 D C 0.229 176.568 176.300 0.065 0.000 1.136 154 D CA 0.809 54.892 54.000 0.138 0.000 0.668 154 D CB -1.405 39.600 40.800 0.341 0.000 1.060 154 D HN 0.346 nan 8.370 nan 0.000 0.429 155 V N -2.231 117.592 119.914 -0.152 0.000 2.915 155 V HA 0.293 4.414 4.120 0.002 0.000 0.364 155 V C 0.961 176.607 176.094 -0.746 0.000 1.354 155 V CA -0.711 61.389 62.300 -0.334 0.000 1.213 155 V CB 0.231 31.912 31.823 -0.237 0.000 1.268 155 V HN 0.078 nan 8.190 nan 0.000 0.557 156 R N 1.823 121.830 120.500 -0.822 0.000 2.734 156 R HA 0.184 4.525 4.340 0.002 0.000 0.266 156 R C 0.232 176.289 176.300 -0.405 0.000 1.044 156 R CA -0.067 55.462 56.100 -0.951 0.000 1.128 156 R CB 0.285 30.285 30.300 -0.499 0.000 1.010 156 R HN 0.502 nan 8.270 nan 0.000 0.461 157 N N 0.677 119.317 118.700 -0.099 0.000 2.353 157 N HA -0.111 4.630 4.740 0.002 0.000 0.248 157 N C 1.094 176.545 175.510 -0.099 0.000 1.240 157 N CA 0.574 53.605 53.050 -0.032 0.000 0.862 157 N CB 0.901 39.429 38.487 0.068 0.000 1.086 157 N HN 0.617 nan 8.380 nan 0.000 0.453 158 T N -0.360 114.129 114.554 -0.109 0.000 3.054 158 T HA 0.019 4.370 4.350 0.002 0.000 0.259 158 T C 1.182 175.818 174.700 -0.107 0.000 1.092 158 T CA 0.960 62.978 62.100 -0.137 0.000 1.121 158 T CB 0.341 69.114 68.868 -0.159 0.000 0.912 158 T HN 0.487 nan 8.240 nan 0.000 0.489 159 E N 0.632 120.790 120.200 -0.070 0.000 2.307 159 E HA 0.140 4.491 4.350 0.002 0.000 0.192 159 E C 1.885 178.461 176.600 -0.040 0.000 0.967 159 E CA 0.473 56.839 56.400 -0.056 0.000 1.042 159 E CB 0.066 29.741 29.700 -0.043 0.000 1.126 159 E HN 0.272 nan 8.360 nan 0.000 0.484 160 D N 0.459 120.845 120.400 -0.023 0.000 2.242 160 D HA -0.186 4.456 4.640 0.002 0.000 0.190 160 D C 0.827 177.118 176.300 -0.015 0.000 1.012 160 D CA 1.694 55.686 54.000 -0.012 0.000 0.875 160 D CB -0.130 40.671 40.800 0.001 0.000 0.922 160 D HN 0.255 nan 8.370 nan 0.000 0.448 165 N N 2.189 120.855 118.700 -0.056 0.000 2.142 165 N HA 0.103 4.845 4.740 0.002 0.000 0.186 165 N C 1.780 177.265 175.510 -0.042 0.000 1.023 165 N CA 1.994 55.025 53.050 -0.031 0.000 0.852 165 N CB -0.505 37.969 38.487 -0.022 0.000 0.998 165 N HN 0.678 nan 8.380 nan 0.000 0.424 166 G N -1.285 107.466 108.800 -0.082 0.000 3.518 166 G HA2 0.044 4.005 3.960 0.002 0.000 0.273 166 G HA3 0.044 4.005 3.960 0.002 0.000 0.273 166 G C 0.919 175.734 174.900 -0.142 0.000 1.199 166 G CA 0.537 45.580 45.100 -0.096 0.000 0.899 166 G HN 0.463 nan 8.290 nan 0.000 0.533 167 T N -2.237 112.234 114.554 -0.139 0.000 3.037 167 T HA 0.157 4.508 4.350 0.002 0.000 0.251 167 T C 0.208 174.810 174.700 -0.163 0.000 1.079 167 T CA 0.155 62.143 62.100 -0.187 0.000 1.067 167 T CB 0.032 68.769 68.868 -0.218 0.000 0.948 167 T HN 0.107 nan 8.240 nan 0.000 0.496 168 P HA -0.122 nan 4.420 nan 0.000 0.216 168 P C 0.907 178.053 177.300 -0.256 0.000 1.154 168 P CA 1.205 64.180 63.100 -0.208 0.000 0.865 168 P CB -0.364 31.159 31.700 -0.296 0.000 0.789 169 F N -0.503 119.455 119.950 0.013 0.000 2.661 169 F HA 0.097 4.625 4.527 0.002 0.000 0.298 169 F C 2.882 178.677 175.800 -0.008 0.000 1.137 169 F CA 0.405 58.425 58.000 0.033 0.000 1.454 169 F CB -0.562 38.473 39.000 0.058 0.000 1.103 169 F HN -0.178 nan 8.300 nan 0.000 0.577 170 R N 0.826 121.325 120.500 -0.001 0.000 2.055 170 R HA -0.048 4.293 4.340 0.002 0.000 0.226 170 R C 2.312 178.582 176.300 -0.049 0.000 1.135 170 R CA 1.088 57.115 56.100 -0.121 0.000 0.959 170 R CB -0.141 29.935 30.300 -0.373 0.000 0.854 170 R HN 0.073 nan 8.270 nan 0.000 0.431 171 R N 0.203 120.624 120.500 -0.131 0.000 2.103 171 R HA -0.166 4.175 4.340 0.002 0.000 0.242 171 R C 2.233 178.559 176.300 0.043 0.000 1.142 171 R CA 1.540 57.538 56.100 -0.168 0.000 0.960 171 R CB -0.451 29.515 30.300 -0.555 0.000 0.858 171 R HN 0.177 nan 8.270 nan 0.000 0.439 172 L N 0.224 121.517 121.223 0.117 0.000 1.994 172 L HA -0.185 4.156 4.340 0.002 0.000 0.208 172 L C 2.053 179.001 176.870 0.129 0.000 1.071 172 L CA 1.658 56.592 54.840 0.157 0.000 0.745 172 L CB -0.788 41.336 42.059 0.107 0.000 0.892 172 L HN 0.137 nan 8.230 nan 0.000 0.431 173 L N -0.640 120.657 121.223 0.123 0.000 2.005 173 L HA -0.188 4.153 4.340 0.002 0.000 0.207 173 L C 2.320 179.261 176.870 0.117 0.000 1.072 173 L CA 1.536 56.427 54.840 0.084 0.000 0.744 173 L CB -1.409 40.601 42.059 -0.081 0.000 0.895 173 L HN 0.259 nan 8.230 nan 0.000 0.433 174 D N -0.013 120.469 120.400 0.137 0.000 2.133 174 D HA -0.208 4.433 4.640 0.002 0.000 0.195 174 D C 1.859 178.219 176.300 0.099 0.000 0.997 174 D CA 1.263 55.350 54.000 0.144 0.000 0.840 174 D CB -0.044 40.821 40.800 0.108 0.000 0.947 174 D HN 0.463 nan 8.370 nan 0.000 0.452 175 E N 0.195 120.445 120.200 0.084 0.000 2.494 175 E HA 0.020 4.372 4.350 0.002 0.000 0.193 175 E C 0.006 176.646 176.600 0.066 0.000 1.074 175 E CA -0.032 56.409 56.400 0.069 0.000 0.867 175 E CB 0.116 29.864 29.700 0.081 0.000 0.924 175 E HN 0.286 nan 8.360 nan 0.000 0.502 176 E N -0.787 119.462 120.200 0.081 0.000 3.065 176 E HA -0.279 4.072 4.350 0.002 0.000 0.277 176 E C 0.873 177.514 176.600 0.068 0.000 1.008 176 E CA 0.284 56.730 56.400 0.076 0.000 0.864 176 E CB -1.467 28.270 29.700 0.062 0.000 1.439 176 E HN 0.435 nan 8.360 nan 0.000 0.445 177 I N 0.105 120.712 120.570 0.061 0.000 2.530 177 I HA -0.135 4.036 4.170 0.002 0.000 0.257 177 I C 1.203 177.363 176.117 0.072 0.000 1.179 177 I CA 1.245 62.570 61.300 0.042 0.000 1.440 177 I CB 0.095 38.092 38.000 -0.004 0.000 1.087 177 I HN 0.150 nan 8.210 nan 0.000 0.440 178 I N -0.897 119.732 120.570 0.099 0.000 2.913 178 I HA 0.187 4.358 4.170 0.002 0.000 0.302 178 I C -0.807 175.376 176.117 0.111 0.000 1.246 178 I CA -0.684 60.698 61.300 0.137 0.000 1.010 178 I CB 2.465 40.562 38.000 0.161 0.000 1.259 178 I HN -0.119 nan 8.210 nan 0.000 0.434 179 E N 2.943 123.192 120.200 0.082 0.000 2.216 179 E HA 0.277 4.628 4.350 0.002 0.000 0.279 179 E C 0.730 177.285 176.600 -0.075 0.000 0.997 179 E CA -0.295 56.050 56.400 -0.092 0.000 0.817 179 E CB 1.699 31.141 29.700 -0.430 0.000 1.096 179 E HN 0.834 nan 8.360 nan 0.000 0.393 180 G N 2.768 111.559 108.800 -0.015 0.000 2.469 180 G HA2 -0.359 3.602 3.960 0.002 0.000 0.220 180 G HA3 -0.359 3.602 3.960 0.002 0.000 0.220 180 G C 1.290 176.179 174.900 -0.018 0.000 1.136 180 G CA 1.048 46.159 45.100 0.018 0.000 0.759 180 G HN 0.649 nan 8.290 nan 0.000 0.562 181 Q N -0.743 118.992 119.800 -0.108 0.000 2.436 181 Q HA -0.006 4.336 4.340 0.002 0.000 0.209 181 Q C 1.469 177.492 176.000 0.038 0.000 0.965 181 Q CA 1.180 56.942 55.803 -0.069 0.000 0.910 181 Q CB -0.435 28.242 28.738 -0.101 0.000 0.980 181 Q HN 0.745 nan 8.270 nan 0.000 0.491 182 H N -0.390 118.709 119.070 0.050 0.000 2.551 182 H HA 0.236 4.793 4.556 0.002 0.000 0.271 182 H C -0.499 174.862 175.328 0.055 0.000 0.984 182 H CA -0.762 55.317 56.048 0.052 0.000 1.164 182 H CB 0.656 30.456 29.762 0.063 0.000 1.437 182 H HN 0.105 nan 8.280 nan 0.000 0.550 183 L N 1.949 123.251 121.223 0.132 0.000 2.282 183 L HA 0.363 4.704 4.340 0.002 0.000 0.288 183 L C -0.913 175.973 176.870 0.027 0.000 1.033 183 L CA -0.450 54.433 54.840 0.070 0.000 0.807 183 L CB 0.642 42.725 42.059 0.039 0.000 1.209 183 L HN 0.083 nan 8.230 nan 0.000 0.423 184 I N 5.305 125.867 120.570 -0.013 0.000 2.382 184 I HA 0.320 4.491 4.170 0.002 0.000 0.285 184 I C -0.459 175.588 176.117 -0.116 0.000 1.007 184 I CA -0.478 60.801 61.300 -0.034 0.000 1.142 184 I CB 1.275 39.237 38.000 -0.064 0.000 1.289 184 I HN 0.547 nan 8.210 nan 0.000 0.453 185 Q N 7.126 126.887 119.800 -0.065 0.000 2.331 185 Q HA 0.544 4.885 4.340 0.002 0.000 0.257 185 Q C -1.034 174.907 176.000 -0.097 0.000 0.957 185 Q CA -0.425 55.307 55.803 -0.117 0.000 0.923 185 Q CB 2.204 30.900 28.738 -0.071 0.000 1.212 185 Q HN 0.572 nan 8.270 nan 0.000 0.443 186 L N 1.422 122.517 121.223 -0.212 0.000 2.298 186 L HA 0.520 4.861 4.340 0.002 0.000 0.284 186 L C 0.831 177.652 176.870 -0.083 0.000 1.013 186 L CA -0.302 54.422 54.840 -0.193 0.000 0.824 186 L CB 1.392 43.172 42.059 -0.465 0.000 1.221 186 L HN 1.009 nan 8.230 nan 0.000 0.418 187 G N 3.091 111.865 108.800 -0.043 0.000 2.179 187 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 187 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 187 G C 0.242 175.078 174.900 -0.107 0.000 0.990 187 G CA -0.801 44.270 45.100 -0.048 0.000 0.646 187 G HN 0.407 nan 8.290 nan 0.000 0.517 188 I N 1.311 121.799 120.570 -0.136 0.000 2.906 188 I HA 0.044 4.216 4.170 0.002 0.000 0.301 188 I C 1.086 177.097 176.117 -0.177 0.000 1.221 188 I CA 0.832 62.000 61.300 -0.219 0.000 1.435 188 I CB 0.142 37.973 38.000 -0.281 0.000 1.345 188 I HN 0.313 nan 8.210 nan 0.000 0.558 189 R N 5.487 125.869 120.500 -0.197 0.000 2.514 189 R HA 0.195 4.537 4.340 0.002 0.000 0.301 189 R C -0.051 176.185 176.300 -0.108 0.000 0.962 189 R CA -0.788 55.230 56.100 -0.136 0.000 0.882 189 R CB 1.244 31.460 30.300 -0.139 0.000 1.143 189 R HN 0.492 nan 8.270 nan 0.000 0.452 190 E N 3.477 123.614 120.200 -0.104 0.000 2.652 190 E HA -0.158 4.194 4.350 0.002 0.000 0.255 190 E C -0.166 176.405 176.600 -0.049 0.000 0.952 190 E CA 1.187 57.471 56.400 -0.194 0.000 0.947 190 E CB -0.005 29.575 29.700 -0.201 0.000 0.912 190 E HN 0.657 nan 8.360 nan 0.000 0.489 191 F N 0.927 120.886 119.950 0.015 0.000 2.840 191 F HA -0.296 4.232 4.527 0.002 0.000 0.310 191 F C 1.432 177.264 175.800 0.053 0.000 0.688 191 F CA 0.714 58.734 58.000 0.033 0.000 1.286 191 F CB -1.577 37.439 39.000 0.026 0.000 1.612 191 F HN 0.315 nan 8.300 nan 0.000 0.335 192 S N -0.642 115.151 115.700 0.156 0.000 2.556 192 S HA 0.176 4.647 4.470 0.002 0.000 0.216 192 S C 0.606 175.359 174.600 0.254 0.000 0.970 192 S CA 0.003 58.310 58.200 0.179 0.000 0.912 192 S CB 0.132 63.309 63.200 -0.038 0.000 0.790 192 S HN 0.326 nan 8.310 nan 0.000 0.504 193 N N 0.066 118.877 118.700 0.185 0.000 2.629 193 N HA 0.409 5.151 4.740 0.002 0.000 0.279 193 N C -1.361 174.279 175.510 0.215 0.000 1.344 193 N CA -0.397 52.795 53.050 0.237 0.000 0.789 193 N CB 1.909 40.542 38.487 0.244 0.000 1.508 193 N HN -0.128 nan 8.380 nan 0.000 0.516 194 S N 0.388 116.242 115.700 0.257 0.000 2.482 194 S HA 0.172 4.643 4.470 0.002 0.000 0.303 194 S C 1.119 175.759 174.600 0.068 0.000 1.091 194 S CA -0.521 57.757 58.200 0.130 0.000 1.057 194 S CB 2.336 65.567 63.200 0.053 0.000 1.031 194 S HN 0.550 nan 8.310 nan 0.000 0.485 195 Q N 2.397 122.206 119.800 0.015 0.000 2.156 195 Q HA -0.270 4.071 4.340 0.002 0.000 0.211 195 Q C 2.019 177.993 176.000 -0.043 0.000 0.995 195 Q CA 2.101 57.900 55.803 -0.007 0.000 0.877 195 Q CB -0.269 28.457 28.738 -0.018 0.000 0.920 195 Q HN 0.882 nan 8.270 nan 0.000 0.416 196 A N -0.394 122.341 122.820 -0.141 0.000 1.873 196 A HA -0.184 4.138 4.320 0.002 0.000 0.215 196 A C 1.673 179.200 177.584 -0.096 0.000 1.186 196 A CA 1.427 53.348 52.037 -0.193 0.000 0.616 196 A CB -0.882 17.886 19.000 -0.388 0.000 0.823 196 A HN 0.517 nan 8.150 nan 0.000 0.442 197 Y N -0.037 120.285 120.300 0.036 0.000 2.293 197 Y HA -0.094 4.457 4.550 0.002 0.000 0.291 197 Y C 2.358 178.197 175.900 -0.101 0.000 1.137 197 Y CA 0.943 59.053 58.100 0.016 0.000 1.202 197 Y CB -0.645 37.842 38.460 0.044 0.000 0.990 197 Y HN 0.606 nan 8.280 nan 0.000 0.537 198 E N 0.189 120.385 120.200 -0.006 0.000 2.072 198 E HA -0.169 4.182 4.350 0.002 0.000 0.191 198 E C 2.335 178.871 176.600 -0.106 0.000 0.985 198 E CA 1.063 57.316 56.400 -0.244 0.000 0.801 198 E CB -0.143 29.557 29.700 0.000 0.000 0.750 198 E HN 0.331 nan 8.360 nan 0.000 0.452 199 A N 0.522 123.338 122.820 -0.006 0.000 1.877 199 A HA -0.207 4.114 4.320 0.002 0.000 0.216 199 A C 2.099 179.720 177.584 0.061 0.000 1.186 199 A CA 1.503 53.547 52.037 0.012 0.000 0.620 199 A CB -1.143 17.865 19.000 0.013 0.000 0.822 199 A HN 0.617 nan 8.150 nan 0.000 0.443 200 Y N 0.712 121.024 120.300 0.019 0.000 2.151 200 Y HA -0.220 4.332 4.550 0.002 0.000 0.284 200 Y C 2.577 178.542 175.900 0.109 0.000 1.166 200 Y CA 1.701 59.860 58.100 0.099 0.000 1.163 200 Y CB -0.348 38.193 38.460 0.135 0.000 0.974 200 Y HN 0.329 nan 8.280 nan 0.000 0.511 201 A N 0.362 123.258 122.820 0.127 0.000 1.855 201 A HA -0.162 4.159 4.320 0.002 0.000 0.215 201 A C 2.191 179.754 177.584 -0.034 0.000 1.191 201 A CA 1.823 53.860 52.037 -0.000 0.000 0.613 201 A CB -0.582 18.302 19.000 -0.194 0.000 0.829 201 A HN 0.495 nan 8.150 nan 0.000 0.442 202 K N -0.480 119.886 120.400 -0.056 0.000 2.209 202 K HA -0.166 4.155 4.320 0.002 0.000 0.204 202 K C 2.062 178.626 176.600 -0.060 0.000 1.048 202 K CA 1.575 57.833 56.287 -0.049 0.000 0.940 202 K CB -0.088 32.384 32.500 -0.047 0.000 0.729 202 K HN 0.414 nan 8.250 nan 0.000 0.451 203 K N 0.397 120.752 120.400 -0.076 0.000 2.148 203 K HA -0.123 4.198 4.320 0.002 0.000 0.204 203 K C 0.981 177.439 176.600 -0.237 0.000 1.050 203 K CA 1.376 57.574 56.287 -0.148 0.000 0.942 203 K CB 0.041 32.437 32.500 -0.173 0.000 0.724 203 K HN 0.187 nan 8.250 nan 0.000 0.446 204 H N -0.172 118.753 119.070 -0.241 0.000 2.517 204 H HA 0.262 4.820 4.556 0.002 0.000 0.282 204 H C -0.601 174.647 175.328 -0.132 0.000 1.023 204 H CA 0.245 56.167 56.048 -0.209 0.000 1.169 204 H CB -0.089 29.517 29.762 -0.260 0.000 1.454 204 H HN 0.295 nan 8.280 nan 0.000 0.556 205 N N -0.321 118.363 118.700 -0.027 0.000 2.727 205 N HA -0.183 4.558 4.740 0.002 0.000 0.249 205 N C -0.323 175.183 175.510 -0.007 0.000 1.048 205 N CA 0.662 53.695 53.050 -0.028 0.000 0.714 205 N CB -1.054 37.406 38.487 -0.045 0.000 0.959 205 N HN 0.293 nan 8.380 nan 0.000 0.544 206 V N -1.312 118.607 119.914 0.008 0.000 2.775 206 V HA 0.251 4.372 4.120 0.002 0.000 0.299 206 V C 0.522 176.624 176.094 0.013 0.000 1.062 206 V CA -0.688 61.622 62.300 0.017 0.000 1.063 206 V CB 1.175 33.012 31.823 0.023 0.000 0.994 206 V HN 0.233 nan 8.190 nan 0.000 0.483 207 N N 5.642 124.362 118.700 0.033 0.000 2.415 207 N HA 0.331 5.072 4.740 0.002 0.000 0.250 207 N C -0.513 175.034 175.510 0.063 0.000 1.127 207 N CA 0.139 53.219 53.050 0.049 0.000 0.945 207 N CB 0.629 39.192 38.487 0.127 0.000 1.196 207 N HN 0.678 nan 8.380 nan 0.000 0.499 208 I N 2.847 123.392 120.570 -0.042 0.000 2.315 208 I HA 0.158 4.329 4.170 0.002 0.000 0.291 208 I C 0.293 176.282 176.117 -0.213 0.000 1.006 208 I CA -0.435 60.850 61.300 -0.025 0.000 1.265 208 I CB 0.712 38.732 38.000 0.033 0.000 1.387 208 I HN 0.239 nan 8.210 nan 0.000 0.475 209 H N 4.808 123.850 119.070 -0.048 0.000 2.708 209 H HA 0.249 4.806 4.556 0.002 0.000 0.320 209 H C 0.080 175.366 175.328 -0.070 0.000 0.991 209 H CA -0.499 55.516 56.048 -0.055 0.000 1.243 209 H CB 1.687 31.409 29.762 -0.065 0.000 1.446 209 H HN 0.629 nan 8.280 nan 0.000 0.502 215 R N 1.313 121.812 120.500 -0.001 0.000 2.235 215 R HA -0.012 4.329 4.340 0.002 0.000 0.213 215 R C 1.565 177.869 176.300 0.007 0.000 1.059 215 R CA 1.144 57.246 56.100 0.004 0.000 0.997 215 R CB 0.041 30.343 30.300 0.004 0.000 0.884 215 R HN 0.474 nan 8.270 nan 0.000 0.462 216 E N 0.360 120.563 120.200 0.006 0.000 2.099 216 E HA -0.068 4.283 4.350 0.002 0.000 0.191 216 E C 1.739 178.342 176.600 0.005 0.000 0.962 216 E CA 0.709 57.113 56.400 0.006 0.000 0.826 216 E CB 0.287 29.990 29.700 0.005 0.000 0.788 216 E HN -0.017 nan 8.360 nan 0.000 0.461 217 K N -0.636 119.769 120.400 0.008 0.000 2.262 217 K HA 0.146 4.468 4.320 0.002 0.000 0.200 217 K C -0.087 176.509 176.600 -0.007 0.000 1.049 217 K CA 0.804 57.093 56.287 0.004 0.000 0.979 217 K CB 0.737 33.246 32.500 0.016 0.000 0.773 217 K HN 0.225 nan 8.250 nan 0.000 0.474 218 G N 0.104 108.899 108.800 -0.007 0.000 2.712 218 G HA2 -0.205 3.756 3.960 0.002 0.000 0.686 218 G HA3 -0.205 3.756 3.960 0.002 0.000 0.686 218 G C -0.156 174.727 174.900 -0.028 0.000 1.181 218 G CA -0.253 44.837 45.100 -0.016 0.000 0.762 218 G HN 0.152 nan 8.290 nan 0.000 0.641 219 L N 2.070 123.276 121.223 -0.027 0.000 2.044 219 L HA 0.160 4.502 4.340 0.002 0.000 0.205 219 L C 2.844 179.675 176.870 -0.065 0.000 1.075 219 L CA 1.811 56.635 54.840 -0.028 0.000 0.747 219 L CB -0.534 41.530 42.059 0.009 0.000 0.903 219 L HN 0.705 nan 8.230 nan 0.000 0.435 220 I N 0.455 120.968 120.570 -0.094 0.000 2.127 220 I HA -0.171 4.001 4.170 0.002 0.000 0.241 220 I C -0.001 175.992 176.117 -0.207 0.000 1.075 220 I CA 1.480 62.659 61.300 -0.200 0.000 1.334 220 I CB -2.865 34.990 38.000 -0.242 0.000 1.040 220 I HN 0.199 nan 8.210 nan 0.000 0.405 221 P HA -0.147 nan 4.420 nan 0.000 0.216 221 P C 1.850 179.097 177.300 -0.088 0.000 1.154 221 P CA 1.953 64.993 63.100 -0.099 0.000 0.865 221 P CB -0.193 31.472 31.700 -0.059 0.000 0.789 222 T N -0.599 113.902 114.554 -0.089 0.000 2.684 222 T HA -0.146 4.205 4.350 0.002 0.000 0.267 222 T C 1.769 176.364 174.700 -0.175 0.000 1.036 222 T CA 1.231 63.260 62.100 -0.119 0.000 1.148 222 T CB -0.912 67.869 68.868 -0.146 0.000 0.863 222 T HN 0.074 nan 8.240 nan 0.000 0.436 223 I N 0.616 121.091 120.570 -0.158 0.000 2.179 223 I HA -0.170 4.001 4.170 0.002 0.000 0.242 223 I C 2.526 178.624 176.117 -0.030 0.000 1.088 223 I CA 1.347 62.583 61.300 -0.106 0.000 1.357 223 I CB -0.309 37.671 38.000 -0.034 0.000 1.051 223 I HN 0.183 nan 8.210 nan 0.000 0.409 224 K N 0.311 120.672 120.400 -0.065 0.000 2.211 224 K HA -0.251 4.071 4.320 0.002 0.000 0.204 224 K C 1.981 178.594 176.600 0.021 0.000 1.047 224 K CA 1.436 57.730 56.287 0.010 0.000 0.935 224 K CB -0.138 32.327 32.500 -0.058 0.000 0.728 224 K HN 0.387 nan 8.250 nan 0.000 0.452 225 E N 0.303 120.496 120.200 -0.012 0.000 2.170 225 E HA -0.100 4.252 4.350 0.002 0.000 0.191 225 E C 1.642 178.252 176.600 0.017 0.000 0.981 225 E CA 0.478 56.882 56.400 0.006 0.000 0.830 225 E CB 0.263 29.967 29.700 0.007 0.000 0.775 225 E HN 0.136 nan 8.360 nan 0.000 0.470 226 I N -0.016 120.550 120.570 -0.008 0.000 3.790 226 I HA 0.017 4.188 4.170 0.002 0.000 0.305 226 I C 1.595 177.718 176.117 0.011 0.000 1.253 226 I CA 0.195 61.502 61.300 0.011 0.000 1.355 226 I CB 0.181 38.180 38.000 -0.000 0.000 1.137 226 I HN 0.140 nan 8.210 nan 0.000 0.435 227 L N 2.327 123.554 121.223 0.006 0.000 1.994 227 L HA 0.054 4.395 4.340 0.002 0.000 0.208 227 L C -0.651 176.229 176.870 0.016 0.000 1.071 227 L CA 2.385 57.235 54.840 0.017 0.000 0.745 227 L CB -2.059 40.030 42.059 0.050 0.000 0.892 227 L HN 0.102 nan 8.230 nan 0.000 0.431 228 P HA -0.126 nan 4.420 nan 0.000 0.216 228 P C 2.111 179.412 177.300 0.003 0.000 1.150 228 P CA 1.372 64.478 63.100 0.011 0.000 0.837 228 P CB -0.059 31.660 31.700 0.031 0.000 0.786 229 V N -0.502 119.422 119.914 0.016 0.000 2.332 229 V HA -0.203 3.919 4.120 0.002 0.000 0.248 229 V C 2.428 178.534 176.094 0.020 0.000 1.055 229 V CA 1.809 64.121 62.300 0.020 0.000 1.038 229 V CB -1.166 30.677 31.823 0.033 0.000 0.651 229 V HN -0.010 nan 8.190 nan 0.000 0.450 230 V N -0.670 119.257 119.914 0.023 0.000 2.488 230 V HA -0.227 3.895 4.120 0.002 0.000 0.246 230 V C 2.410 178.481 176.094 -0.038 0.000 1.046 230 V CA 1.574 63.891 62.300 0.027 0.000 1.053 230 V CB -0.654 31.198 31.823 0.049 0.000 0.679 230 V HN 0.568 nan 8.190 nan 0.000 0.458 231 Q N -0.374 119.396 119.800 -0.049 0.000 2.181 231 Q HA -0.268 4.073 4.340 0.002 0.000 0.205 231 Q C 1.924 177.860 176.000 -0.105 0.000 0.980 231 Q CA 1.709 57.456 55.803 -0.094 0.000 0.862 231 Q CB -0.261 28.418 28.738 -0.099 0.000 0.905 231 Q HN 0.571 nan 8.270 nan 0.000 0.429 232 D N 0.635 120.995 120.400 -0.067 0.000 2.218 232 D HA -0.102 4.539 4.640 0.002 0.000 0.204 232 D C 1.004 177.265 176.300 -0.065 0.000 0.976 232 D CA 1.101 55.066 54.000 -0.057 0.000 0.853 232 D CB 0.182 40.967 40.800 -0.025 0.000 0.939 232 D HN 0.147 nan 8.370 nan 0.000 0.481 233 K N -0.802 119.553 120.400 -0.076 0.000 2.374 233 K HA 0.119 4.440 4.320 0.002 0.000 0.196 233 K C 0.491 176.944 176.600 -0.245 0.000 1.023 233 K CA 0.235 56.471 56.287 -0.086 0.000 1.103 233 K CB 0.939 33.457 32.500 0.030 0.000 0.848 233 K HN 0.153 nan 8.250 nan 0.000 0.528 234 T N -2.769 111.631 114.554 -0.258 0.000 2.864 234 T HA 0.295 4.646 4.350 0.002 0.000 0.289 234 T C -0.032 174.541 174.700 -0.211 0.000 1.082 234 T CA -0.858 61.074 62.100 -0.281 0.000 1.009 234 T CB 1.819 70.504 68.868 -0.306 0.000 1.234 234 T HN -0.273 nan 8.240 nan 0.000 0.526 235 D N -0.931 119.354 120.400 -0.193 0.000 2.380 235 D HA 0.332 4.973 4.640 0.002 0.000 0.212 235 D C -0.375 175.479 176.300 -0.742 0.000 1.021 235 D CA 0.692 54.450 54.000 -0.404 0.000 0.884 235 D CB 0.310 40.944 40.800 -0.276 0.000 1.001 235 D HN 0.450 nan 8.370 nan 0.000 0.506 236 F N 0.138 120.052 119.950 -0.060 0.000 2.626 236 F HA 0.445 4.974 4.527 0.002 0.000 0.311 236 F C -0.280 175.512 175.800 -0.014 0.000 1.088 236 F CA -1.384 56.595 58.000 -0.035 0.000 0.949 236 F CB 2.029 41.023 39.000 -0.011 0.000 1.322 236 F HN -0.320 nan 8.300 nan 0.000 0.461 237 I N -0.149 120.545 120.570 0.207 0.000 2.608 237 I HA 0.661 4.832 4.170 0.002 0.000 0.295 237 I C -1.984 174.271 176.117 0.229 0.000 1.049 237 I CA -0.747 60.652 61.300 0.165 0.000 1.063 237 I CB 2.494 40.536 38.000 0.069 0.000 1.248 237 I HN 0.531 nan 8.210 nan 0.000 0.424 238 F N 6.457 126.447 119.950 0.066 0.000 2.482 238 F HA 0.661 5.189 4.527 0.002 0.000 0.331 238 F C -0.846 175.000 175.800 0.077 0.000 1.115 238 F CA -0.983 57.049 58.000 0.053 0.000 0.955 238 F CB 1.575 40.604 39.000 0.048 0.000 1.136 238 F HN 0.355 nan 8.300 nan 0.000 0.452 239 I N 4.895 125.152 120.570 -0.521 0.000 2.297 239 I HA 0.211 4.382 4.170 0.002 0.000 0.291 239 I C -0.083 175.749 176.117 -0.476 0.000 1.033 239 I CA -0.372 60.746 61.300 -0.304 0.000 1.253 239 I CB 1.150 39.072 38.000 -0.130 0.000 1.396 239 I HN 0.481 nan 8.210 nan 0.000 0.476 240 S N 6.022 121.666 115.700 -0.092 0.000 2.420 240 S HA 0.430 4.902 4.470 0.002 0.000 0.313 240 S C -0.382 174.339 174.600 0.201 0.000 1.079 240 S CA -0.519 57.734 58.200 0.087 0.000 1.104 240 S CB 0.631 64.051 63.200 0.366 0.000 0.969 240 S HN 0.342 nan 8.310 nan 0.000 0.471 241 V N 6.195 126.194 119.914 0.141 0.000 2.304 241 V HA 0.288 4.410 4.120 0.002 0.000 0.269 241 V C 0.413 176.587 176.094 0.134 0.000 1.036 241 V CA -0.741 61.651 62.300 0.154 0.000 0.840 241 V CB 0.986 32.814 31.823 0.008 0.000 1.036 241 V HN 0.822 nan 8.190 nan 0.000 0.466 245 V N 0.689 120.613 119.914 0.017 0.000 2.759 245 V HA 0.176 4.297 4.120 0.002 0.000 0.256 245 V C 0.800 176.856 176.094 -0.063 0.000 1.080 245 V CA 0.991 63.279 62.300 -0.020 0.000 1.101 245 V CB -0.339 31.515 31.823 0.052 0.000 0.698 245 V HN 0.263 nan 8.190 nan 0.000 0.477 246 L N 0.963 122.157 121.223 -0.048 0.000 2.397 246 L HA 0.259 4.600 4.340 0.002 0.000 0.271 246 L C 0.365 177.189 176.870 -0.077 0.000 1.148 246 L CA -0.172 54.619 54.840 -0.081 0.000 0.825 246 L CB 0.400 42.450 42.059 -0.015 0.000 1.117 246 L HN 0.163 nan 8.230 nan 0.000 0.456 247 D N 0.945 121.246 120.400 -0.165 0.000 2.515 247 D HA -0.104 4.537 4.640 0.002 0.000 0.232 247 D C 1.214 177.544 176.300 0.051 0.000 1.157 247 D CA 0.300 54.245 54.000 -0.091 0.000 0.871 247 D CB 0.815 41.526 40.800 -0.149 0.000 1.200 247 D HN 0.589 nan 8.370 nan 0.000 0.466 248 Q N 1.501 121.335 119.800 0.057 0.000 2.181 248 Q HA -0.235 4.106 4.340 0.002 0.000 0.205 248 Q C 1.685 177.746 176.000 0.103 0.000 0.980 248 Q CA 1.612 57.459 55.803 0.074 0.000 0.862 248 Q CB -0.376 28.397 28.738 0.058 0.000 0.905 248 Q HN 0.489 nan 8.270 nan 0.000 0.429 249 S N 0.061 115.851 115.700 0.150 0.000 2.419 249 S HA -0.178 4.293 4.470 0.002 0.000 0.233 249 S C 1.229 175.915 174.600 0.143 0.000 1.016 249 S CA 1.253 59.545 58.200 0.152 0.000 0.974 249 S CB -0.344 62.983 63.200 0.211 0.000 0.786 249 S HN 0.546 nan 8.310 nan 0.000 0.492 250 H N 1.252 120.366 119.070 0.074 0.000 2.582 250 H HA 0.614 5.172 4.556 0.002 0.000 0.269 250 H C 0.784 176.137 175.328 0.041 0.000 0.962 250 H CA 0.454 56.542 56.048 0.067 0.000 1.230 250 H CB 0.411 30.232 29.762 0.099 0.000 1.445 250 H HN 0.550 nan 8.280 nan 0.000 0.528 251 A N 0.883 123.787 122.820 0.141 0.000 3.266 251 A HA 0.290 4.611 4.320 0.002 0.000 0.310 251 A C -2.033 175.600 177.584 0.083 0.000 1.066 251 A CA -1.038 51.055 52.037 0.094 0.000 0.839 251 A CB 0.656 19.704 19.000 0.080 0.000 1.192 251 A HN 0.010 nan 8.150 nan 0.000 0.496 252 P HA -0.026 nan 4.420 nan 0.000 0.229 252 P C 1.169 178.520 177.300 0.083 0.000 1.160 252 P CA 1.379 64.527 63.100 0.080 0.000 0.777 252 P CB 0.204 31.955 31.700 0.085 0.000 0.814 253 G N -0.805 108.044 108.800 0.083 0.000 3.383 253 G HA2 0.114 4.075 3.960 0.002 0.000 0.251 253 G HA3 0.114 4.075 3.960 0.002 0.000 0.251 253 G C 0.003 174.945 174.900 0.071 0.000 1.203 253 G CA -0.119 45.027 45.100 0.076 0.000 0.852 253 G HN 0.242 nan 8.290 nan 0.000 0.531 254 C N 0.249 119.593 119.300 0.073 0.000 2.350 254 C HA 0.353 4.814 4.460 0.002 0.000 0.348 254 C C -0.572 174.463 174.990 0.074 0.000 1.260 254 C CA -1.131 57.932 59.018 0.075 0.000 1.966 254 C CB 2.207 29.996 27.740 0.081 0.000 2.380 254 C HN 0.241 nan 8.230 nan 0.000 0.535 255 P HA -0.119 nan 4.420 nan 0.000 0.215 255 P C 0.303 177.644 177.300 0.070 0.000 1.157 255 P CA 1.391 64.527 63.100 0.061 0.000 0.874 255 P CB 0.133 31.860 31.700 0.046 0.000 0.790 256 A N 0.093 122.966 122.820 0.088 0.000 2.798 256 A HA 0.407 4.728 4.320 0.002 0.000 0.316 256 A C 0.391 178.056 177.584 0.135 0.000 1.506 256 A CA -0.533 51.578 52.037 0.122 0.000 1.162 256 A CB -1.416 17.689 19.000 0.174 0.000 1.138 256 A HN 0.179 nan 8.150 nan 0.000 0.532 257 I N -0.562 120.066 120.570 0.098 0.000 2.577 257 I HA 0.983 5.154 4.170 0.002 0.000 0.305 257 I C 0.427 176.587 176.117 0.072 0.000 0.986 257 I CA -0.714 60.634 61.300 0.079 0.000 1.189 257 I CB 2.097 40.137 38.000 0.067 0.000 1.355 257 I HN 0.487 nan 8.210 nan 0.000 0.476 258 G N 3.128 111.961 108.800 0.056 0.000 2.451 258 G HA2 0.559 4.520 3.960 0.002 0.000 0.292 258 G HA3 0.559 4.520 3.960 0.002 0.000 0.292 258 G C -3.422 171.498 174.900 0.033 0.000 1.427 258 G CA -0.896 44.233 45.100 0.048 0.000 0.792 258 G HN 0.477 nan 8.290 nan 0.000 0.498 259 P HA 0.539 nan 4.420 nan 0.000 0.282 259 P C 0.579 177.884 177.300 0.008 0.000 1.259 259 P CA 0.832 63.949 63.100 0.029 0.000 0.826 259 P CB 1.526 33.249 31.700 0.039 0.000 1.064 260 G N -0.321 108.467 108.800 -0.021 0.000 2.164 260 G HA2 -0.003 3.959 3.960 0.002 0.000 0.212 260 G HA3 -0.003 3.959 3.960 0.002 0.000 0.212 260 G C 0.360 175.180 174.900 -0.134 0.000 1.031 260 G CA -0.266 44.801 45.100 -0.056 0.000 0.730 260 G HN 0.862 nan 8.290 nan 0.000 0.501 261 G N -1.172 107.501 108.800 -0.211 0.000 2.671 261 G HA2 0.753 4.714 3.960 0.002 0.000 0.275 261 G HA3 0.753 4.714 3.960 0.002 0.000 0.275 261 G C 0.408 175.021 174.900 -0.479 0.000 1.368 261 G CA -1.088 43.856 45.100 -0.261 0.000 1.044 261 G HN 0.588 nan 8.290 nan 0.000 0.543 262 L N -0.619 120.361 121.223 -0.405 0.000 2.439 262 L HA 0.325 4.666 4.340 0.002 0.000 0.261 262 L C -0.467 175.963 176.870 -0.733 0.000 1.153 262 L CA -0.615 53.935 54.840 -0.484 0.000 0.808 262 L CB 0.645 42.572 42.059 -0.221 0.000 1.126 262 L HN 0.436 nan 8.230 nan 0.000 0.460 263 Y N -0.685 119.429 120.300 -0.309 0.000 2.354 263 Y HA 0.122 4.673 4.550 0.002 0.000 0.322 263 Y C 1.587 177.335 175.900 -0.252 0.000 1.253 263 Y CA -0.586 57.171 58.100 -0.573 0.000 1.272 263 Y CB 1.103 39.237 38.460 -0.542 0.000 1.255 263 Y HN 0.555 nan 8.280 nan 0.000 0.500 264 T N -0.083 114.534 114.554 0.105 0.000 2.821 264 T HA -0.174 4.177 4.350 0.002 0.000 0.267 264 T C 1.281 175.975 174.700 -0.010 0.000 1.046 264 T CA 1.724 63.875 62.100 0.085 0.000 1.139 264 T CB -0.318 68.646 68.868 0.160 0.000 0.871 264 T HN 0.788 nan 8.240 nan 0.000 0.454 265 D N 1.544 121.960 120.400 0.027 0.000 2.178 265 D HA -0.144 4.497 4.640 0.002 0.000 0.201 265 D C 1.852 178.120 176.300 -0.054 0.000 0.980 265 D CA 1.035 55.014 54.000 -0.036 0.000 0.842 265 D CB -0.580 40.221 40.800 0.002 0.000 0.948 265 D HN 0.509 nan 8.370 nan 0.000 0.472 266 E N -0.495 119.694 120.200 -0.019 0.000 2.106 266 E HA -0.136 4.215 4.350 0.002 0.000 0.192 266 E C 1.991 178.548 176.600 -0.071 0.000 0.984 266 E CA 0.449 56.834 56.400 -0.024 0.000 0.806 266 E CB -0.071 29.634 29.700 0.008 0.000 0.750 266 E HN 0.279 nan 8.360 nan 0.000 0.458 267 L N 0.534 121.681 121.223 -0.125 0.000 2.131 267 L HA -0.013 4.328 4.340 0.002 0.000 0.206 267 L C 1.972 178.691 176.870 -0.251 0.000 1.087 267 L CA 1.209 55.908 54.840 -0.234 0.000 0.767 267 L CB -0.230 41.657 42.059 -0.286 0.000 0.917 267 L HN 0.177 nan 8.230 nan 0.000 0.441 268 L N -0.389 120.693 121.223 -0.236 0.000 2.042 268 L HA -0.226 4.115 4.340 0.002 0.000 0.210 268 L C 2.583 179.328 176.870 -0.209 0.000 1.076 268 L CA 1.834 56.468 54.840 -0.343 0.000 0.749 268 L CB -0.648 41.010 42.059 -0.667 0.000 0.893 268 L HN 0.413 nan 8.230 nan 0.000 0.432 269 E N 0.236 120.362 120.200 -0.124 0.000 2.051 269 E HA -0.243 4.109 4.350 0.002 0.000 0.192 269 E C 2.251 178.890 176.600 0.066 0.000 0.991 269 E CA 1.269 57.670 56.400 0.003 0.000 0.799 269 E CB -0.040 29.662 29.700 0.002 0.000 0.748 269 E HN 0.446 nan 8.360 nan 0.000 0.449 270 A N 0.281 123.123 122.820 0.037 0.000 1.940 270 A HA -0.154 4.167 4.320 0.002 0.000 0.219 270 A C 2.386 180.079 177.584 0.182 0.000 1.176 270 A CA 1.464 53.581 52.037 0.134 0.000 0.631 270 A CB -0.606 18.497 19.000 0.172 0.000 0.814 270 A HN 0.234 nan 8.150 nan 0.000 0.446 271 V N 0.283 120.219 119.914 0.037 0.000 2.358 271 V HA -0.249 3.872 4.120 0.002 0.000 0.246 271 V C 2.541 178.696 176.094 0.102 0.000 1.047 271 V CA 2.323 64.648 62.300 0.042 0.000 1.035 271 V CB -0.620 31.155 31.823 -0.080 0.000 0.658 271 V HN 0.767 nan 8.190 nan 0.000 0.452 272 K N -0.400 120.078 120.400 0.129 0.000 2.063 272 K HA -0.275 4.046 4.320 0.002 0.000 0.208 272 K C 2.251 178.931 176.600 0.133 0.000 1.048 272 K CA 2.196 58.569 56.287 0.144 0.000 0.928 272 K CB -0.449 32.166 32.500 0.193 0.000 0.713 272 K HN 0.518 nan 8.250 nan 0.000 0.442 273 Y N 1.179 121.518 120.300 0.066 0.000 2.200 273 Y HA -0.111 4.440 4.550 0.002 0.000 0.290 273 Y C 1.742 177.683 175.900 0.068 0.000 1.137 273 Y CA 1.654 59.792 58.100 0.063 0.000 1.163 273 Y CB -0.022 38.471 38.460 0.055 0.000 0.988 273 Y HN 0.022 nan 8.280 nan 0.000 0.518 274 I N 0.180 120.818 120.570 0.113 0.000 2.315 274 I HA -0.263 3.908 4.170 0.002 0.000 0.248 274 I C 2.473 178.567 176.117 -0.039 0.000 1.117 274 I CA 1.189 62.506 61.300 0.029 0.000 1.404 274 I CB -0.589 37.499 38.000 0.147 0.000 1.071 274 I HN 0.317 nan 8.210 nan 0.000 0.419 275 A N -0.039 122.779 122.820 -0.003 0.000 2.209 275 A HA -0.125 4.196 4.320 0.002 0.000 0.212 275 A C 2.108 179.686 177.584 -0.011 0.000 1.158 275 A CA 0.861 52.896 52.037 -0.002 0.000 0.742 275 A CB -0.381 18.629 19.000 0.017 0.000 0.790 275 A HN 0.499 nan 8.150 nan 0.000 0.472 276 Q N -0.428 119.341 119.800 -0.051 0.000 2.398 276 Q HA 0.013 4.354 4.340 0.002 0.000 0.204 276 Q C 0.277 176.314 176.000 0.062 0.000 0.932 276 Q CA 0.075 55.871 55.803 -0.011 0.000 0.916 276 Q CB 0.074 28.771 28.738 -0.068 0.000 1.024 276 Q HN 0.580 nan 8.270 nan 0.000 0.504 277 Q N 1.120 120.888 119.800 -0.053 0.000 2.535 277 Q HA 0.156 4.497 4.340 0.002 0.000 0.228 277 Q C -2.220 173.675 176.000 -0.175 0.000 1.062 277 Q CA -1.710 54.036 55.803 -0.096 0.000 0.967 277 Q CB -0.641 28.005 28.738 -0.154 0.000 1.273 277 Q HN 0.003 nan 8.270 nan 0.000 0.554 278 P HA 0.086 nan 4.420 nan 0.000 0.271 278 P C -0.784 176.337 177.300 -0.298 0.000 1.220 278 P CA 0.056 62.753 63.100 -0.673 0.000 0.768 278 P CB 0.305 31.403 31.700 -1.004 0.000 0.848 279 N N 0.042 118.649 118.700 -0.154 0.000 2.758 279 N HA -0.123 4.618 4.740 0.002 0.000 0.248 279 N C -0.874 174.701 175.510 0.107 0.000 1.076 279 N CA 0.479 53.512 53.050 -0.029 0.000 0.696 279 N CB -2.018 36.315 38.487 -0.257 0.000 0.979 279 N HN 0.089 nan 8.380 nan 0.000 0.550 280 V N 0.007 119.961 119.914 0.067 0.000 2.421 280 V HA 0.319 4.440 4.120 0.002 0.000 0.271 280 V C 1.585 177.743 176.094 0.107 0.000 1.031 280 V CA 0.635 62.983 62.300 0.079 0.000 1.032 280 V CB 0.868 32.706 31.823 0.026 0.000 1.009 280 V HN 0.514 nan 8.190 nan 0.000 0.477 281 A N 3.948 126.856 122.820 0.147 0.000 2.178 281 A HA 0.634 4.955 4.320 0.002 0.000 0.211 281 A C 1.086 178.674 177.584 0.007 0.000 1.157 281 A CA 0.760 52.828 52.037 0.052 0.000 0.780 281 A CB -0.014 18.955 19.000 -0.051 0.000 0.828 281 A HN 1.297 nan 8.150 nan 0.000 0.476 282 G N -1.533 107.305 108.800 0.063 0.000 2.325 282 G HA2 0.430 4.391 3.960 0.002 0.000 0.297 282 G HA3 0.430 4.391 3.960 0.002 0.000 0.297 282 G C -1.535 173.208 174.900 -0.261 0.000 1.448 282 G CA -0.127 44.977 45.100 0.007 0.000 0.838 282 G HN 0.621 nan 8.290 nan 0.000 0.579 283 I N 0.093 120.484 120.570 -0.300 0.000 2.722 283 I HA 0.715 4.886 4.170 0.002 0.000 0.295 283 I C -0.845 175.115 176.117 -0.261 0.000 1.161 283 I CA -0.872 60.163 61.300 -0.441 0.000 1.032 283 I CB 2.142 40.018 38.000 -0.207 0.000 1.244 283 I HN 0.875 nan 8.210 nan 0.000 0.421 284 E N 7.430 127.473 120.200 -0.263 0.000 2.343 284 E HA 0.619 4.970 4.350 0.002 0.000 0.270 284 E C -1.700 174.908 176.600 0.013 0.000 0.895 284 E CA -0.919 55.475 56.400 -0.009 0.000 0.767 284 E CB 2.836 32.642 29.700 0.177 0.000 1.248 284 E HN 0.551 nan 8.360 nan 0.000 0.440 285 I N 2.356 122.956 120.570 0.050 0.000 2.439 285 I HA 0.342 4.514 4.170 0.002 0.000 0.285 285 I C -0.291 175.871 176.117 0.076 0.000 1.021 285 I CA -1.124 60.209 61.300 0.055 0.000 1.091 285 I CB 1.726 39.751 38.000 0.041 0.000 1.242 285 I HN 0.537 nan 8.210 nan 0.000 0.439 286 V N 2.012 121.979 119.914 0.089 0.000 3.113 286 V HA 0.657 4.778 4.120 0.002 0.000 0.316 286 V C 0.240 176.386 176.094 0.086 0.000 1.125 286 V CA -0.533 61.822 62.300 0.091 0.000 1.026 286 V CB 1.824 33.714 31.823 0.113 0.000 1.080 286 V HN 0.812 nan 8.190 nan 0.000 0.444 287 E N -1.063 119.183 120.200 0.077 0.000 2.868 287 E HA -0.150 4.202 4.350 0.002 0.000 0.278 287 E C -0.160 176.482 176.600 0.070 0.000 1.009 287 E CA 0.869 57.313 56.400 0.074 0.000 0.856 287 E CB -1.785 27.970 29.700 0.091 0.000 1.428 287 E HN 0.733 nan 8.360 nan 0.000 0.423 288 V N 1.469 121.423 119.914 0.067 0.000 2.461 288 V HA 0.250 4.371 4.120 0.002 0.000 0.275 288 V C 0.496 176.631 176.094 0.070 0.000 1.047 288 V CA -0.172 62.168 62.300 0.068 0.000 0.955 288 V CB 1.645 33.509 31.823 0.068 0.000 0.988 288 V HN 0.062 nan 8.190 nan 0.000 0.471 289 D N 6.737 127.179 120.400 0.069 0.000 2.420 289 D HA 0.381 5.022 4.640 0.002 0.000 0.255 289 D C -1.975 174.368 176.300 0.072 0.000 1.185 289 D CA -2.025 52.020 54.000 0.074 0.000 0.904 289 D CB 2.394 43.229 40.800 0.057 0.000 1.102 289 D HN 0.173 nan 8.370 nan 0.000 0.534 290 P HA -0.108 nan 4.420 nan 0.000 0.221 290 P C 1.327 178.629 177.300 0.004 0.000 1.145 290 P CA 1.195 64.317 63.100 0.038 0.000 0.795 290 P CB 0.084 31.804 31.700 0.034 0.000 0.775 291 T N -3.554 111.013 114.554 0.021 0.000 2.995 291 T HA -0.017 4.334 4.350 0.002 0.000 0.269 291 T C 1.417 176.135 174.700 0.032 0.000 1.091 291 T CA 0.821 62.923 62.100 0.003 0.000 1.128 291 T CB -0.965 67.924 68.868 0.035 0.000 0.891 291 T HN 0.090 nan 8.240 nan 0.000 0.492 292 L N 0.325 121.577 121.223 0.049 0.000 2.640 292 L HA 0.406 4.747 4.340 0.002 0.000 0.230 292 L C 0.641 177.555 176.870 0.072 0.000 1.123 292 L CA -0.359 54.519 54.840 0.063 0.000 0.900 292 L CB 0.030 42.131 42.059 0.069 0.000 1.146 292 L HN 0.154 nan 8.230 nan 0.000 0.484 293 D N 0.016 120.451 120.400 0.058 0.000 2.348 293 D HA 0.159 4.800 4.640 0.002 0.000 0.249 293 D C -0.867 175.498 176.300 0.108 0.000 1.110 293 D CA -0.303 53.744 54.000 0.078 0.000 0.967 293 D CB 1.210 42.037 40.800 0.045 0.000 1.139 293 D HN -0.141 nan 8.370 nan 0.000 0.466 294 F N 2.505 122.455 119.950 0.001 0.000 2.415 294 F HA 0.330 4.858 4.527 0.002 0.000 0.348 294 F C 1.305 177.098 175.800 -0.012 0.000 1.119 294 F CA -0.387 57.609 58.000 -0.006 0.000 1.069 294 F CB 0.484 39.479 39.000 -0.008 0.000 1.124 294 F HN 0.474 nan 8.300 nan 0.000 0.472 295 R N 1.527 121.574 120.500 -0.755 0.000 3.793 295 R HA -0.300 4.041 4.340 0.002 0.000 0.464 295 R C -0.672 175.514 176.300 -0.189 0.000 0.241 295 R CA 2.067 57.887 56.100 -0.466 0.000 1.464 295 R CB -1.407 28.640 30.300 -0.421 0.000 0.954 295 R HN 0.824 nan 8.270 nan 0.000 0.583 299 S N 1.645 117.380 115.700 0.058 0.000 2.382 299 S HA -0.028 4.443 4.470 0.002 0.000 0.228 299 S C 2.064 176.715 174.600 0.085 0.000 1.027 299 S CA 1.172 59.411 58.200 0.065 0.000 0.991 299 S CB -0.127 63.105 63.200 0.053 0.000 0.823 299 S HN 0.377 nan 8.310 nan 0.000 0.469 300 R N 1.178 121.729 120.500 0.085 0.000 2.073 300 R HA -0.011 4.331 4.340 0.002 0.000 0.234 300 R C 2.630 179.027 176.300 0.161 0.000 1.134 300 R CA 1.249 57.431 56.100 0.136 0.000 0.952 300 R CB -0.573 29.782 30.300 0.092 0.000 0.850 300 R HN 0.390 nan 8.270 nan 0.000 0.433 301 A N 1.358 124.222 122.820 0.074 0.000 1.873 301 A HA -0.235 4.087 4.320 0.002 0.000 0.218 301 A C 2.397 180.042 177.584 0.101 0.000 1.193 301 A CA 2.068 54.140 52.037 0.058 0.000 0.629 301 A CB -0.968 18.054 19.000 0.037 0.000 0.826 301 A HN 0.437 nan 8.150 nan 0.000 0.447 302 A N -0.416 122.455 122.820 0.086 0.000 1.908 302 A HA 0.129 4.450 4.320 0.002 0.000 0.218 302 A C 2.508 180.151 177.584 0.098 0.000 1.181 302 A CA 2.274 54.355 52.037 0.075 0.000 0.627 302 A CB -1.039 18.000 19.000 0.065 0.000 0.818 302 A HN 1.191 nan 8.150 nan 0.000 0.445 303 A N -1.333 121.564 122.820 0.128 0.000 1.933 303 A HA -0.196 4.126 4.320 0.002 0.000 0.218 303 A C 2.009 179.654 177.584 0.102 0.000 1.175 303 A CA 1.497 53.599 52.037 0.109 0.000 0.628 303 A CB -0.926 18.142 19.000 0.113 0.000 0.814 303 A HN 0.725 nan 8.150 nan 0.000 0.444 304 H N -1.076 118.043 119.070 0.081 0.000 2.462 304 H HA -0.037 4.520 4.556 0.002 0.000 0.292 304 H C 2.177 177.605 175.328 0.165 0.000 1.049 304 H CA 1.349 57.481 56.048 0.140 0.000 1.334 304 H CB 0.076 29.914 29.762 0.126 0.000 1.404 304 H HN 0.325 nan 8.280 nan 0.000 0.544 305 V N 1.048 121.062 119.914 0.167 0.000 2.392 305 V HA -0.242 3.879 4.120 0.002 0.000 0.249 305 V C 2.459 178.600 176.094 0.078 0.000 1.059 305 V CA 1.128 63.470 62.300 0.071 0.000 1.051 305 V CB -0.441 31.381 31.823 -0.002 0.000 0.658 305 V HN 0.205 nan 8.190 nan 0.000 0.455 306 L N -0.834 120.428 121.223 0.064 0.000 2.005 306 L HA -0.088 4.253 4.340 0.002 0.000 0.207 306 L C 2.265 179.150 176.870 0.025 0.000 1.072 306 L CA 1.703 56.565 54.840 0.036 0.000 0.744 306 L CB -1.089 40.987 42.059 0.030 0.000 0.895 306 L HN 0.219 nan 8.230 nan 0.000 0.433 307 L N -1.386 119.841 121.223 0.007 0.000 2.013 307 L HA -0.309 4.032 4.340 0.002 0.000 0.212 307 L C 2.545 179.355 176.870 -0.101 0.000 1.073 307 L CA 1.475 56.273 54.840 -0.070 0.000 0.753 307 L CB -0.749 41.212 42.059 -0.164 0.000 0.890 307 L HN 0.364 nan 8.230 nan 0.000 0.432 308 H N -0.927 118.132 119.070 -0.018 0.000 2.428 308 H HA -0.017 4.540 4.556 0.002 0.000 0.296 308 H C 2.196 177.519 175.328 -0.008 0.000 1.062 308 H CA 1.047 57.092 56.048 -0.006 0.000 1.350 308 H CB -0.109 29.660 29.762 0.011 0.000 1.403 308 H HN 0.350 nan 8.280 nan 0.000 0.533 309 A N 0.702 123.573 122.820 0.085 0.000 1.858 309 A HA -0.144 4.178 4.320 0.002 0.000 0.216 309 A C 2.068 179.659 177.584 0.012 0.000 1.190 309 A CA 1.322 53.380 52.037 0.035 0.000 0.617 309 A CB -0.667 18.340 19.000 0.011 0.000 0.827 309 A HN 0.227 nan 8.150 nan 0.000 0.443 310 L N 0.108 121.329 121.223 -0.003 0.000 2.042 310 L HA -0.183 4.158 4.340 0.002 0.000 0.210 310 L C 2.410 179.264 176.870 -0.026 0.000 1.076 310 L CA 2.385 57.217 54.840 -0.013 0.000 0.749 310 L CB -0.981 41.066 42.059 -0.021 0.000 0.893 310 L HN 0.562 nan 8.230 nan 0.000 0.432 311 K N -0.675 119.691 120.400 -0.056 0.000 2.032 311 K HA -0.092 4.229 4.320 0.002 0.000 0.209 311 K C 1.199 177.780 176.600 -0.031 0.000 1.048 311 K CA 0.999 57.241 56.287 -0.076 0.000 0.927 311 K CB -0.436 31.970 32.500 -0.155 0.000 0.712 311 K HN 0.372 nan 8.250 nan 0.000 0.441 315 L N 2.209 123.425 121.223 -0.011 0.000 2.375 315 L HA 0.200 4.541 4.340 0.002 0.000 0.215 315 L C 0.612 177.466 176.870 -0.026 0.000 1.108 315 L CA 1.354 56.182 54.840 -0.020 0.000 0.830 315 L CB -0.143 41.907 42.059 -0.015 0.000 0.959 315 L HN 0.244 nan 8.230 nan 0.000 0.457 316 S N 1.753 117.454 115.700 0.002 0.000 2.575 316 S HA 0.058 4.529 4.470 0.002 0.000 0.295 316 S C -1.577 172.980 174.600 -0.072 0.000 1.267 316 S CA -0.757 57.462 58.200 0.030 0.000 1.074 316 S CB 0.099 63.380 63.200 0.136 0.000 0.829 316 S HN 0.200 nan 8.310 nan 0.000 0.497 317 P HA 0.267 nan 4.420 nan 0.000 0.258 317 P C -0.818 175.959 177.300 -0.871 0.000 1.559 317 P CA 0.035 62.789 63.100 -0.576 0.000 0.855 317 P CB -0.639 30.614 31.700 -0.745 0.000 1.594 318 F N 0.000 119.938 119.950 -0.021 0.000 2.286 318 F HA 0.000 4.528 4.527 0.002 0.000 0.279 318 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 318 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 318 F HN 0.000 nan 8.300 nan 0.000 0.574