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 2pxa_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTLGEQWKEK LNAMGKEEFF SYRKEAILEV DRTEARRARR EGNKVGGHPV DATA SEQUENCE SRGTAKLRWL VERRFVQPIG KVVDLGCGRG GWSYYAATMK NVQEVRGYTK DATA SEQUENCE GGPGHEEPML MQSYGWNIVT MKSGVDVFYK PSEISDTLLC DIGESSPSAE DATA SEQUENCE IEEQRTLRIL EMVSDWLSRG PKEFCIKILC PYMPKVIEKL ESLQRRFGGG DATA SEQUENCE LVRVPLSRNS NHEMYWVSGA SGNIVHAVNM TSQVLIGRMD KKIWKGPKYE DATA SEQUENCE EDVNLGSGTR AV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.329 176.300 0.049 0.000 0.893 6 R CA 0.000 56.125 56.100 0.042 0.000 0.921 6 R CB 0.000 30.326 30.300 0.044 0.000 0.687 7 T N -0.877 113.718 114.554 0.068 0.000 2.766 7 T HA 0.252 4.602 4.350 0.001 0.000 0.295 7 T C 1.205 175.934 174.700 0.048 0.000 1.024 7 T CA -0.810 61.330 62.100 0.066 0.000 1.018 7 T CB 0.531 69.458 68.868 0.098 0.000 1.002 7 T HN 0.523 nan 8.240 nan 0.000 0.532 8 L N 0.991 122.237 121.223 0.038 0.000 2.083 8 L HA 0.037 4.377 4.340 0.001 0.000 0.209 8 L C 2.905 179.782 176.870 0.012 0.000 1.083 8 L CA 1.733 56.593 54.840 0.035 0.000 0.752 8 L CB -1.113 40.968 42.059 0.037 0.000 0.899 8 L HN 1.051 nan 8.230 nan 0.000 0.433 9 G N -0.643 108.093 108.800 -0.107 0.000 2.418 9 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 9 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 9 G C 1.366 175.940 174.900 -0.544 0.000 1.158 9 G CA 0.529 45.312 45.100 -0.529 0.000 0.771 9 G HN 0.397 nan 8.290 nan 0.000 0.545 10 E N 0.179 120.268 120.200 -0.185 0.000 2.085 10 E HA -0.174 4.176 4.350 0.001 0.000 0.194 10 E C 2.692 179.299 176.600 0.011 0.000 0.994 10 E CA 1.148 57.576 56.400 0.047 0.000 0.801 10 E CB -0.119 29.666 29.700 0.143 0.000 0.743 10 E HN 0.558 nan 8.360 nan 0.000 0.453 11 Q N -0.359 119.454 119.800 0.022 0.000 2.079 11 Q HA -0.192 4.148 4.340 0.001 0.000 0.200 11 Q C 1.914 177.933 176.000 0.032 0.000 0.974 11 Q CA 1.472 57.289 55.803 0.024 0.000 0.840 11 Q CB -0.306 28.455 28.738 0.038 0.000 0.898 11 Q HN 0.434 nan 8.270 nan 0.000 0.430 12 W N 2.320 123.553 121.300 -0.113 0.000 2.335 12 W HA -0.255 4.405 4.660 0.000 0.000 0.311 12 W C 2.112 178.587 176.519 -0.074 0.000 1.213 12 W CA 1.707 59.000 57.345 -0.086 0.000 1.274 12 W CB -0.099 29.321 29.460 -0.067 0.000 1.148 12 W HN -0.081 nan 8.180 nan 0.000 0.498 13 K N 1.219 121.400 120.400 -0.365 0.000 1.991 13 K HA -0.283 4.037 4.320 0.001 0.000 0.212 13 K C 2.184 178.534 176.600 -0.417 0.000 1.049 13 K CA 2.627 58.537 56.287 -0.628 0.000 0.932 13 K CB -1.044 31.378 32.500 -0.130 0.000 0.717 13 K HN 0.556 nan 8.250 nan 0.000 0.441 14 E N 0.318 120.390 120.200 -0.213 0.000 2.118 14 E HA -0.252 4.098 4.350 0.001 0.000 0.195 14 E C 1.732 178.217 176.600 -0.192 0.000 0.992 14 E CA 1.330 57.635 56.400 -0.159 0.000 0.804 14 E CB -0.215 29.434 29.700 -0.084 0.000 0.741 14 E HN 0.264 nan 8.360 nan 0.000 0.458 15 K N 0.232 120.502 120.400 -0.218 0.000 2.097 15 K HA -0.101 4.220 4.320 0.001 0.000 0.205 15 K C 2.244 178.668 176.600 -0.293 0.000 1.050 15 K CA 1.098 57.257 56.287 -0.212 0.000 0.938 15 K CB -0.195 32.204 32.500 -0.168 0.000 0.718 15 K HN 0.106 nan 8.250 nan 0.000 0.442 16 L N 1.829 122.775 121.223 -0.461 0.000 2.046 16 L HA -0.193 4.147 4.340 0.001 0.000 0.208 16 L C 1.207 177.916 176.870 -0.268 0.000 1.077 16 L CA 1.888 56.474 54.840 -0.423 0.000 0.747 16 L CB -0.453 41.208 42.059 -0.663 0.000 0.896 16 L HN 0.154 nan 8.230 nan 0.000 0.432 17 N N -0.810 117.724 118.700 -0.277 0.000 2.459 17 N HA -0.039 4.701 4.740 0.001 0.000 0.181 17 N C 1.567 176.964 175.510 -0.188 0.000 1.046 17 N CA 0.714 53.626 53.050 -0.231 0.000 0.904 17 N CB -0.150 38.221 38.487 -0.193 0.000 0.964 17 N HN 0.494 nan 8.380 nan 0.000 0.444 18 A N 0.414 123.136 122.820 -0.163 0.000 2.178 18 A HA 0.136 4.456 4.320 0.001 0.000 0.211 18 A C 0.857 178.375 177.584 -0.111 0.000 1.157 18 A CA 0.072 52.036 52.037 -0.122 0.000 0.780 18 A CB -0.079 18.861 19.000 -0.100 0.000 0.828 18 A HN 0.152 nan 8.150 nan 0.000 0.476 19 M N 0.254 119.780 119.600 -0.123 0.000 2.245 19 M HA 0.286 4.766 4.480 0.001 0.000 0.330 19 M C 1.101 177.343 176.300 -0.096 0.000 1.098 19 M CA 0.107 55.356 55.300 -0.086 0.000 1.172 19 M CB 0.453 33.021 32.600 -0.053 0.000 1.467 19 M HN 0.309 nan 8.290 nan 0.000 0.454 20 G N 1.335 110.099 108.800 -0.059 0.000 2.621 20 G HA2 0.162 4.123 3.960 0.001 0.000 0.271 20 G HA3 0.162 4.123 3.960 0.001 0.000 0.271 20 G C 0.438 175.283 174.900 -0.092 0.000 1.236 20 G CA -0.537 44.524 45.100 -0.065 0.000 0.958 20 G HN 0.802 nan 8.290 nan 0.000 0.512 21 K N -0.698 119.641 120.400 -0.101 0.000 2.025 21 K HA -0.076 4.244 4.320 0.001 0.000 0.207 21 K C 2.237 178.793 176.600 -0.073 0.000 1.049 21 K CA 1.297 57.478 56.287 -0.176 0.000 0.933 21 K CB -0.085 32.400 32.500 -0.026 0.000 0.714 21 K HN 0.695 nan 8.250 nan 0.000 0.438 22 E N 1.449 121.678 120.200 0.049 0.000 2.033 22 E HA -0.263 4.087 4.350 0.001 0.000 0.199 22 E C 2.058 178.655 176.600 -0.006 0.000 1.011 22 E CA 1.471 57.924 56.400 0.089 0.000 0.815 22 E CB 0.088 29.835 29.700 0.078 0.000 0.755 22 E HN 0.251 nan 8.360 nan 0.000 0.451 23 E N -0.645 119.538 120.200 -0.029 0.000 2.106 23 E HA -0.188 4.162 4.350 0.001 0.000 0.192 23 E C 1.938 178.421 176.600 -0.196 0.000 0.984 23 E CA 0.886 57.220 56.400 -0.110 0.000 0.806 23 E CB -0.214 29.513 29.700 0.045 0.000 0.750 23 E HN 0.282 nan 8.360 nan 0.000 0.458 24 F N 0.366 120.154 119.950 -0.270 0.000 2.095 24 F HA -0.218 4.310 4.527 0.001 0.000 0.298 24 F C 1.648 177.302 175.800 -0.243 0.000 1.104 24 F CA 1.635 59.465 58.000 -0.283 0.000 1.232 24 F CB -0.496 38.223 39.000 -0.469 0.000 0.987 24 F HN 0.007 nan 8.300 nan 0.000 0.475 25 F N -0.039 119.786 119.950 -0.208 0.000 2.146 25 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 25 F C 2.612 178.169 175.800 -0.405 0.000 1.096 25 F CA 1.094 58.904 58.000 -0.316 0.000 1.275 25 F CB -0.820 38.121 39.000 -0.097 0.000 1.008 25 F HN -0.108 nan 8.300 nan 0.000 0.480 26 S N -0.322 115.186 115.700 -0.319 0.000 2.353 26 S HA -0.278 4.192 4.470 0.001 0.000 0.222 26 S C 1.752 175.917 174.600 -0.725 0.000 1.035 26 S CA 1.519 59.348 58.200 -0.619 0.000 1.025 26 S CB -0.845 61.614 63.200 -1.235 0.000 0.902 26 S HN 0.455 nan 8.310 nan 0.000 0.440 27 Y N 3.737 123.443 120.300 -0.990 0.000 2.128 27 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 27 Y C 2.417 178.131 175.900 -0.310 0.000 1.154 27 Y CA 2.030 59.743 58.100 -0.645 0.000 1.149 27 Y CB -0.492 37.734 38.460 -0.390 0.000 0.976 27 Y HN 0.248 nan 8.280 nan 0.000 0.505 28 R N 1.257 121.361 120.500 -0.659 0.000 2.237 28 R HA -0.110 4.231 4.340 0.001 0.000 0.219 28 R C 1.382 177.415 176.300 -0.445 0.000 1.080 28 R CA 1.794 57.503 56.100 -0.651 0.000 0.995 28 R CB -0.612 29.312 30.300 -0.627 0.000 0.875 28 R HN 0.503 nan 8.270 nan 0.000 0.462 29 K N 0.491 120.684 120.400 -0.346 0.000 2.414 29 K HA 0.150 4.471 4.320 0.001 0.000 0.204 29 K C -0.461 176.033 176.600 -0.177 0.000 1.026 29 K CA -0.470 55.678 56.287 -0.231 0.000 1.108 29 K CB 0.563 32.963 32.500 -0.167 0.000 0.855 29 K HN -0.076 nan 8.250 nan 0.000 0.517 30 E N 1.888 121.984 120.200 -0.173 0.000 2.328 30 E HA 0.162 4.512 4.350 0.001 0.000 0.265 30 E C 0.315 176.892 176.600 -0.038 0.000 1.057 30 E CA 0.916 57.315 56.400 -0.000 0.000 0.916 30 E CB 0.404 30.234 29.700 0.216 0.000 0.993 30 E HN 0.396 nan 8.360 nan 0.000 0.446 31 A N 3.396 126.204 122.820 -0.021 0.000 2.861 31 A HA -0.256 4.064 4.320 0.001 0.000 0.261 31 A C 0.548 178.080 177.584 -0.086 0.000 1.351 31 A CA 1.230 53.246 52.037 -0.035 0.000 0.904 31 A CB -2.815 16.182 19.000 -0.005 0.000 1.076 31 A HN 0.781 nan 8.150 nan 0.000 0.729 32 I N -2.995 117.496 120.570 -0.132 0.000 2.797 32 I HA 0.786 4.956 4.170 0.001 0.000 0.310 32 I C 0.386 176.394 176.117 -0.182 0.000 0.990 32 I CA -1.285 59.917 61.300 -0.163 0.000 1.228 32 I CB 0.697 38.585 38.000 -0.187 0.000 1.406 32 I HN 0.177 nan 8.210 nan 0.000 0.534 33 L N 3.115 124.232 121.223 -0.178 0.000 2.395 33 L HA 0.515 4.856 4.340 0.001 0.000 0.269 33 L C -0.422 176.326 176.870 -0.203 0.000 1.133 33 L CA 0.455 55.194 54.840 -0.168 0.000 0.812 33 L CB 0.796 42.778 42.059 -0.130 0.000 1.125 33 L HN 0.852 nan 8.230 nan 0.000 0.452 34 E N 2.037 122.101 120.200 -0.228 0.000 2.352 34 E HA 0.540 4.890 4.350 0.001 0.000 0.280 34 E C -1.722 174.832 176.600 -0.077 0.000 0.930 34 E CA -0.661 55.594 56.400 -0.242 0.000 0.765 34 E CB 1.748 31.109 29.700 -0.564 0.000 1.219 34 E HN 0.411 nan 8.360 nan 0.000 0.434 35 V N 0.765 120.694 119.914 0.025 0.000 2.547 35 V HA 0.648 4.768 4.120 0.001 0.000 0.299 35 V C -0.206 175.997 176.094 0.182 0.000 1.040 35 V CA -0.890 61.476 62.300 0.111 0.000 0.913 35 V CB 1.728 33.591 31.823 0.067 0.000 0.992 35 V HN 0.719 nan 8.190 nan 0.000 0.449 36 D N 3.406 123.929 120.400 0.205 0.000 2.325 36 D HA 0.303 4.944 4.640 0.001 0.000 0.251 36 D C 0.934 177.290 176.300 0.093 0.000 1.196 36 D CA -0.194 53.894 54.000 0.146 0.000 0.866 36 D CB 1.030 41.865 40.800 0.058 0.000 1.101 36 D HN 0.516 nan 8.370 nan 0.000 0.476 37 R N 2.399 122.947 120.500 0.080 0.000 2.312 37 R HA 0.046 4.386 4.340 0.001 0.000 0.205 37 R C 1.482 177.806 176.300 0.039 0.000 0.904 37 R CA 0.178 56.316 56.100 0.063 0.000 1.052 37 R CB -0.353 29.980 30.300 0.056 0.000 1.014 37 R HN 0.486 nan 8.270 nan 0.000 0.503 38 T N 1.325 115.894 114.554 0.025 0.000 2.620 38 T HA -0.253 4.098 4.350 0.001 0.000 0.267 38 T C 1.674 176.371 174.700 -0.004 0.000 1.044 38 T CA 1.964 64.065 62.100 0.002 0.000 1.161 38 T CB -0.105 68.756 68.868 -0.011 0.000 0.862 38 T HN 0.231 nan 8.240 nan 0.000 0.438 39 E N 1.085 121.298 120.200 0.022 0.000 2.058 39 E HA -0.068 4.282 4.350 0.001 0.000 0.194 39 E C 2.350 178.913 176.600 -0.063 0.000 0.997 39 E CA 1.292 57.707 56.400 0.026 0.000 0.801 39 E CB -0.619 29.165 29.700 0.141 0.000 0.746 39 E HN 0.493 nan 8.360 nan 0.000 0.450 40 A N 1.343 124.181 122.820 0.029 0.000 1.851 40 A HA -0.280 4.040 4.320 0.001 0.000 0.216 40 A C 2.207 179.735 177.584 -0.094 0.000 1.195 40 A CA 2.529 54.552 52.037 -0.023 0.000 0.622 40 A CB -0.841 18.207 19.000 0.080 0.000 0.831 40 A HN 0.403 nan 8.150 nan 0.000 0.444 41 R N -1.014 119.461 120.500 -0.042 0.000 2.148 41 R HA 0.012 4.352 4.340 0.001 0.000 0.227 41 R C 1.879 178.142 176.300 -0.062 0.000 1.103 41 R CA 1.368 57.444 56.100 -0.041 0.000 0.983 41 R CB -0.309 29.981 30.300 -0.017 0.000 0.874 41 R HN 0.388 nan 8.270 nan 0.000 0.451 42 R N 0.763 121.218 120.500 -0.075 0.000 2.363 42 R HA 0.166 4.506 4.340 0.001 0.000 0.236 42 R C -0.289 175.940 176.300 -0.118 0.000 0.966 42 R CA 0.474 56.528 56.100 -0.077 0.000 1.100 42 R CB 0.501 30.767 30.300 -0.057 0.000 1.125 42 R HN 0.353 nan 8.270 nan 0.000 0.514 43 A N 0.336 123.051 122.820 -0.174 0.000 2.806 43 A HA 0.291 4.611 4.320 0.001 0.000 0.266 43 A C 0.597 178.086 177.584 -0.157 0.000 0.926 43 A CA -0.643 51.265 52.037 -0.216 0.000 1.068 43 A CB 0.238 18.966 19.000 -0.453 0.000 1.189 43 A HN 0.091 nan 8.150 nan 0.000 0.481 44 R N 0.710 121.151 120.500 -0.099 0.000 2.064 44 R HA 0.053 4.394 4.340 0.001 0.000 0.210 44 R C 2.130 178.398 176.300 -0.053 0.000 1.221 44 R CA 1.126 57.186 56.100 -0.066 0.000 1.055 44 R CB -0.596 29.677 30.300 -0.046 0.000 0.946 44 R HN 0.687 nan 8.270 nan 0.000 0.459 45 R N 1.682 122.153 120.500 -0.047 0.000 2.152 45 R HA -0.048 4.292 4.340 0.001 0.000 0.232 45 R C 1.140 177.417 176.300 -0.038 0.000 1.117 45 R CA 1.448 57.525 56.100 -0.037 0.000 0.981 45 R CB -0.348 29.933 30.300 -0.032 0.000 0.870 45 R HN 0.305 nan 8.270 nan 0.000 0.451 46 E N 0.692 120.863 120.200 -0.048 0.000 2.478 46 E HA 0.011 4.362 4.350 0.001 0.000 0.198 46 E C 0.412 176.988 176.600 -0.040 0.000 1.046 46 E CA 0.398 56.771 56.400 -0.044 0.000 0.870 46 E CB 0.023 29.692 29.700 -0.053 0.000 0.818 46 E HN 0.675 nan 8.360 nan 0.000 0.527 47 G N 2.663 111.437 108.800 -0.043 0.000 2.324 47 G HA2 -0.294 3.666 3.960 0.001 0.000 0.292 47 G HA3 -0.294 3.666 3.960 0.001 0.000 0.292 47 G C -0.441 174.436 174.900 -0.038 0.000 1.079 47 G CA 0.465 45.541 45.100 -0.039 0.000 1.026 47 G HN 0.310 nan 8.290 nan 0.000 0.506 48 N N -0.966 117.708 118.700 -0.043 0.000 2.483 48 N HA 0.628 5.368 4.740 0.001 0.000 0.267 48 N C 0.893 176.386 175.510 -0.028 0.000 0.998 48 N CA -1.002 52.032 53.050 -0.027 0.000 0.918 48 N CB 0.976 39.454 38.487 -0.015 0.000 1.215 48 N HN -0.005 nan 8.380 nan 0.000 0.500 49 K N 1.692 122.065 120.400 -0.044 0.000 2.379 49 K HA 0.158 4.478 4.320 0.001 0.000 0.194 49 K C 0.783 177.351 176.600 -0.054 0.000 1.031 49 K CA 0.527 56.766 56.287 -0.079 0.000 1.037 49 K CB 0.463 32.877 32.500 -0.144 0.000 0.824 49 K HN 0.545 nan 8.250 nan 0.000 0.516 50 V N -4.092 115.823 119.914 0.001 0.000 3.159 50 V HA 0.421 4.541 4.120 0.001 0.000 0.333 50 V C 1.056 177.187 176.094 0.062 0.000 1.424 50 V CA 0.117 62.436 62.300 0.032 0.000 1.125 50 V CB 0.512 32.357 31.823 0.037 0.000 1.075 50 V HN 0.014 nan 8.190 nan 0.000 0.482 51 G N 0.446 109.317 108.800 0.118 0.000 2.985 51 G HA2 0.396 4.356 3.960 0.001 0.000 0.209 51 G HA3 0.396 4.356 3.960 0.001 0.000 0.209 51 G C 1.403 176.250 174.900 -0.087 0.000 1.165 51 G CA 0.400 45.587 45.100 0.145 0.000 0.776 51 G HN 1.523 nan 8.290 nan 0.000 0.541 52 G N -0.294 108.489 108.800 -0.030 0.000 2.168 52 G HA2 -0.287 3.673 3.960 0.001 0.000 0.263 52 G HA3 -0.287 3.673 3.960 0.001 0.000 0.263 52 G C 0.142 174.967 174.900 -0.125 0.000 0.977 52 G CA 0.386 45.436 45.100 -0.083 0.000 0.659 52 G HN 0.711 nan 8.290 nan 0.000 0.533 53 H N 1.709 120.782 119.070 0.005 0.000 2.878 53 H HA 0.433 4.989 4.556 0.001 0.000 0.290 53 H C -1.850 173.485 175.328 0.012 0.000 1.065 53 H CA -1.011 55.042 56.048 0.008 0.000 1.477 53 H CB 0.574 30.337 29.762 0.002 0.000 1.484 53 H HN 0.217 nan 8.280 nan 0.000 0.504 54 P HA -0.116 nan 4.420 nan 0.000 0.269 54 P C 1.042 178.411 177.300 0.116 0.000 1.217 54 P CA -0.087 63.079 63.100 0.111 0.000 0.783 54 P CB 0.816 32.575 31.700 0.099 0.000 0.898 55 V N -0.910 119.084 119.914 0.133 0.000 3.041 55 V HA 0.033 4.153 4.120 0.001 0.000 0.260 55 V C 0.623 176.779 176.094 0.104 0.000 1.105 55 V CA 1.624 63.996 62.300 0.119 0.000 1.125 55 V CB -0.921 31.002 31.823 0.166 0.000 0.730 55 V HN 0.666 nan 8.190 nan 0.000 0.479 56 S N -0.831 114.937 115.700 0.114 0.000 2.705 56 S HA 0.532 5.003 4.470 0.001 0.000 0.280 56 S C 0.313 174.967 174.600 0.091 0.000 1.174 56 S CA -0.737 57.517 58.200 0.091 0.000 0.823 56 S CB 1.712 64.963 63.200 0.085 0.000 1.162 56 S HN 0.183 nan 8.310 nan 0.000 0.487 57 R N -0.095 120.452 120.500 0.077 0.000 2.200 57 R HA 0.161 4.501 4.340 0.001 0.000 0.208 57 R C 2.255 178.617 176.300 0.103 0.000 1.033 57 R CA 0.893 57.037 56.100 0.074 0.000 1.000 57 R CB -0.791 29.543 30.300 0.056 0.000 0.906 57 R HN 0.822 nan 8.270 nan 0.000 0.462 58 G N 0.691 109.572 108.800 0.134 0.000 2.475 58 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 58 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 58 G C 1.267 176.396 174.900 0.382 0.000 1.125 58 G CA 1.395 46.646 45.100 0.253 0.000 0.755 58 G HN 0.230 nan 8.290 nan 0.000 0.565 59 T N 1.730 116.426 114.554 0.237 0.000 2.652 59 T HA -0.056 4.294 4.350 0.001 0.000 0.267 59 T C 2.831 177.459 174.700 -0.119 0.000 1.039 59 T CA 1.709 63.861 62.100 0.087 0.000 1.153 59 T CB -0.498 68.398 68.868 0.046 0.000 0.863 59 T HN 0.402 nan 8.240 nan 0.000 0.428 60 A N 1.703 124.494 122.820 -0.049 0.000 1.940 60 A HA -0.161 4.160 4.320 0.001 0.000 0.219 60 A C 2.286 179.865 177.584 -0.009 0.000 1.176 60 A CA 1.579 53.581 52.037 -0.057 0.000 0.631 60 A CB -0.471 18.527 19.000 -0.002 0.000 0.814 60 A HN 0.436 nan 8.150 nan 0.000 0.446 61 K N -1.116 119.306 120.400 0.036 0.000 2.026 61 K HA -0.126 4.194 4.320 0.001 0.000 0.208 61 K C 1.919 178.494 176.600 -0.042 0.000 1.048 61 K CA 1.426 57.732 56.287 0.031 0.000 0.929 61 K CB -0.389 32.178 32.500 0.111 0.000 0.713 61 K HN 0.400 nan 8.250 nan 0.000 0.439 62 L N 1.675 122.812 121.223 -0.143 0.000 2.093 62 L HA -0.125 4.215 4.340 0.001 0.000 0.208 62 L C 2.423 179.218 176.870 -0.124 0.000 1.085 62 L CA 1.498 56.121 54.840 -0.360 0.000 0.755 62 L CB -0.462 41.207 42.059 -0.651 0.000 0.904 62 L HN 0.068 nan 8.230 nan 0.000 0.435 63 R N -1.584 118.756 120.500 -0.267 0.000 2.073 63 R HA -0.276 4.065 4.340 0.001 0.000 0.234 63 R C 2.320 178.633 176.300 0.021 0.000 1.134 63 R CA 2.131 58.106 56.100 -0.208 0.000 0.952 63 R CB -0.882 29.175 30.300 -0.403 0.000 0.850 63 R HN 0.530 nan 8.270 nan 0.000 0.433 64 W N 1.259 122.497 121.300 -0.104 0.000 2.321 64 W HA -0.238 4.422 4.660 0.001 0.000 0.306 64 W C 1.767 178.302 176.519 0.027 0.000 1.217 64 W CA 1.771 59.095 57.345 -0.034 0.000 1.257 64 W CB -0.257 29.180 29.460 -0.038 0.000 1.145 64 W HN 0.112 nan 8.180 nan 0.000 0.509 65 L N -0.997 120.406 121.223 0.299 0.000 2.044 65 L HA -0.225 4.115 4.340 0.001 0.000 0.205 65 L C 2.303 179.218 176.870 0.075 0.000 1.075 65 L CA 1.120 56.116 54.840 0.260 0.000 0.747 65 L CB -1.238 40.904 42.059 0.137 0.000 0.903 65 L HN -0.167 nan 8.230 nan 0.000 0.435 66 V N -0.262 119.666 119.914 0.024 0.000 2.295 66 V HA -0.285 3.835 4.120 0.001 0.000 0.246 66 V C 2.373 178.421 176.094 -0.077 0.000 1.049 66 V CA 1.773 64.065 62.300 -0.012 0.000 1.024 66 V CB -0.474 31.401 31.823 0.086 0.000 0.648 66 V HN 0.440 nan 8.190 nan 0.000 0.447 67 E N -0.189 119.963 120.200 -0.081 0.000 2.147 67 E HA -0.262 4.088 4.350 0.001 0.000 0.199 67 E C 2.127 178.573 176.600 -0.258 0.000 1.005 67 E CA 1.352 57.660 56.400 -0.154 0.000 0.810 67 E CB -0.129 29.460 29.700 -0.185 0.000 0.736 67 E HN 0.505 nan 8.360 nan 0.000 0.460 68 R N -0.319 119.969 120.500 -0.352 0.000 2.388 68 R HA 0.204 4.544 4.340 0.001 0.000 0.247 68 R C 0.322 176.250 176.300 -0.620 0.000 0.931 68 R CA -0.070 55.724 56.100 -0.510 0.000 1.082 68 R CB 0.307 30.215 30.300 -0.652 0.000 1.135 68 R HN 0.025 nan 8.270 nan 0.000 0.525 69 R N -1.032 119.237 120.500 -0.384 0.000 3.878 69 R HA -0.201 4.139 4.340 0.001 0.000 0.330 69 R C -0.230 175.856 176.300 -0.358 0.000 1.186 69 R CA 0.308 56.209 56.100 -0.332 0.000 0.885 69 R CB -1.556 28.549 30.300 -0.325 0.000 1.377 69 R HN 0.196 nan 8.270 nan 0.000 0.523 70 F N -1.109 118.765 119.950 -0.127 0.000 2.456 70 F HA 0.153 4.681 4.527 0.001 0.000 0.298 70 F C 1.204 176.911 175.800 -0.155 0.000 1.104 70 F CA 1.050 58.989 58.000 -0.103 0.000 1.435 70 F CB 0.528 39.507 39.000 -0.035 0.000 1.078 70 F HN 0.015 nan 8.300 nan 0.000 0.546 71 V N 0.002 119.906 119.914 -0.017 0.000 2.969 71 V HA 0.422 4.542 4.120 0.001 0.000 0.304 71 V C -1.541 174.478 176.094 -0.126 0.000 1.192 71 V CA -0.519 61.711 62.300 -0.118 0.000 0.962 71 V CB 2.278 34.016 31.823 -0.142 0.000 1.045 71 V HN 0.050 nan 8.190 nan 0.000 0.428 72 Q N 5.968 125.685 119.800 -0.137 0.000 2.932 72 Q HA 0.368 4.708 4.340 0.001 0.000 0.248 72 Q C -2.691 173.236 176.000 -0.122 0.000 0.982 72 Q CA -1.777 53.950 55.803 -0.127 0.000 0.730 72 Q CB 1.764 30.432 28.738 -0.117 0.000 1.249 72 Q HN 0.537 nan 8.270 nan 0.000 0.476 73 P HA 0.025 nan 4.420 nan 0.000 0.263 73 P C -0.630 176.608 177.300 -0.103 0.000 1.175 73 P CA 0.678 63.703 63.100 -0.126 0.000 0.761 73 P CB 0.592 32.191 31.700 -0.168 0.000 0.794 74 I N 0.688 121.211 120.570 -0.078 0.000 2.882 74 I HA 0.525 4.695 4.170 0.001 0.000 0.298 74 I C 0.482 176.573 176.117 -0.044 0.000 1.462 74 I CA -0.020 61.243 61.300 -0.061 0.000 1.000 74 I CB 1.640 39.608 38.000 -0.053 0.000 1.340 74 I HN 0.688 nan 8.210 nan 0.000 0.462 75 G N 5.310 114.087 108.800 -0.039 0.000 2.574 75 G HA2 -0.326 3.634 3.960 0.001 0.000 0.286 75 G HA3 -0.326 3.634 3.960 0.001 0.000 0.286 75 G C -0.245 174.641 174.900 -0.024 0.000 1.212 75 G CA 0.471 45.556 45.100 -0.026 0.000 0.979 75 G HN 0.873 nan 8.290 nan 0.000 0.557 76 K N 0.268 120.663 120.400 -0.007 0.000 2.316 76 K HA 0.489 4.810 4.320 0.001 0.000 0.289 76 K C -0.057 176.545 176.600 0.003 0.000 1.070 76 K CA -0.449 55.838 56.287 -0.000 0.000 0.928 76 K CB 0.523 33.037 32.500 0.023 0.000 1.039 76 K HN 0.422 nan 8.250 nan 0.000 0.480 77 V N 5.323 125.226 119.914 -0.018 0.000 2.407 77 V HA 0.197 4.317 4.120 0.001 0.000 0.278 77 V C -0.198 175.881 176.094 -0.024 0.000 1.037 77 V CA -0.837 61.450 62.300 -0.022 0.000 0.900 77 V CB 1.513 33.309 31.823 -0.045 0.000 0.983 77 V HN 0.475 nan 8.190 nan 0.000 0.459 78 V N 4.051 123.959 119.914 -0.009 0.000 2.370 78 V HA 0.371 4.491 4.120 0.001 0.000 0.283 78 V C -0.410 175.632 176.094 -0.086 0.000 1.023 78 V CA -0.394 61.876 62.300 -0.050 0.000 0.857 78 V CB 1.819 33.648 31.823 0.010 0.000 0.985 78 V HN 0.941 nan 8.190 nan 0.000 0.443 79 D N 5.210 125.545 120.400 -0.109 0.000 2.441 79 D HA 0.388 5.028 4.640 0.001 0.000 0.231 79 D C -0.500 175.731 176.300 -0.114 0.000 1.073 79 D CA -0.232 53.740 54.000 -0.046 0.000 0.850 79 D CB 0.867 41.675 40.800 0.014 0.000 1.062 79 D HN 0.368 nan 8.370 nan 0.000 0.524 80 L N 3.113 124.241 121.223 -0.158 0.000 2.290 80 L HA 0.500 4.841 4.340 0.001 0.000 0.284 80 L C 1.349 178.105 176.870 -0.189 0.000 1.078 80 L CA -0.755 53.949 54.840 -0.228 0.000 0.815 80 L CB 1.398 43.217 42.059 -0.400 0.000 1.162 80 L HN 0.719 nan 8.230 nan 0.000 0.435 81 G N 2.178 110.880 108.800 -0.164 0.000 2.351 81 G HA2 -0.276 3.684 3.960 0.001 0.000 0.297 81 G HA3 -0.276 3.684 3.960 0.001 0.000 0.297 81 G C 0.848 175.644 174.900 -0.173 0.000 1.054 81 G CA 0.193 45.194 45.100 -0.167 0.000 1.123 81 G HN 1.015 nan 8.290 nan 0.000 0.512 82 C N -0.684 118.541 119.300 -0.126 0.000 2.432 82 C HA 0.460 4.921 4.460 0.001 0.000 0.282 82 C C 2.742 177.667 174.990 -0.108 0.000 1.388 82 C CA 0.650 59.596 59.018 -0.121 0.000 1.777 82 C CB -1.243 26.434 27.740 -0.104 0.000 1.882 82 C HN 2.471 nan 8.230 nan 0.000 0.520 83 G N 1.639 110.389 108.800 -0.082 0.000 2.651 83 G HA2 -0.365 3.595 3.960 0.001 0.000 0.315 83 G HA3 -0.365 3.595 3.960 0.001 0.000 0.315 83 G C 1.036 175.931 174.900 -0.009 0.000 1.258 83 G CA 0.897 45.973 45.100 -0.041 0.000 1.002 83 G HN 0.572 nan 8.290 nan 0.000 0.551 84 R N 1.321 121.832 120.500 0.017 0.000 2.096 84 R HA 0.232 4.572 4.340 0.001 0.000 0.235 84 R C 2.164 178.519 176.300 0.092 0.000 1.127 84 R CA 1.657 57.795 56.100 0.063 0.000 0.968 84 R CB -0.284 30.065 30.300 0.082 0.000 0.861 84 R HN 1.962 nan 8.270 nan 0.000 0.440 85 G N -1.454 107.382 108.800 0.060 0.000 2.198 85 G HA2 -0.161 3.799 3.960 0.001 0.000 0.156 85 G HA3 -0.161 3.799 3.960 0.001 0.000 0.156 85 G C 0.821 175.831 174.900 0.183 0.000 1.012 85 G CA -0.060 45.047 45.100 0.013 0.000 0.692 85 G HN 0.416 nan 8.290 nan 0.000 0.492 86 G N 0.307 109.247 108.800 0.232 0.000 2.556 86 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 86 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 86 G C 1.473 176.642 174.900 0.447 0.000 1.156 86 G CA 1.898 47.190 45.100 0.320 0.000 0.766 86 G HN 0.428 nan 8.290 nan 0.000 0.583 87 W N 0.910 122.275 121.300 0.107 0.000 2.409 87 W HA 0.160 4.822 4.660 0.003 0.000 0.299 87 W C 3.091 179.658 176.519 0.081 0.000 1.203 87 W CA 0.852 58.267 57.345 0.115 0.000 1.298 87 W CB -0.967 28.528 29.460 0.059 0.000 1.127 87 W HN 0.176 nan 8.180 nan 0.000 0.528 88 S N -0.809 115.017 115.700 0.209 0.000 2.368 88 S HA -0.200 4.271 4.470 0.001 0.000 0.225 88 S C 1.627 176.228 174.600 0.002 0.000 1.030 88 S CA 1.346 59.547 58.200 0.001 0.000 0.999 88 S CB -0.584 62.503 63.200 -0.188 0.000 0.844 88 S HN 0.190 nan 8.310 nan 0.000 0.459 89 Y N -0.333 120.067 120.300 0.167 0.000 2.314 89 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 89 Y C 2.167 178.184 175.900 0.195 0.000 1.129 89 Y CA 0.195 58.394 58.100 0.165 0.000 1.201 89 Y CB -0.723 37.844 38.460 0.178 0.000 0.999 89 Y HN 0.329 nan 8.280 nan 0.000 0.541 90 Y N 0.476 120.915 120.300 0.231 0.000 2.133 90 Y HA -0.173 4.378 4.550 0.000 0.000 0.287 90 Y C 2.439 178.385 175.900 0.076 0.000 1.134 90 Y CA 1.034 59.215 58.100 0.136 0.000 1.133 90 Y CB -0.954 37.557 38.460 0.085 0.000 0.987 90 Y HN 0.017 nan 8.280 nan 0.000 0.502 91 A N 0.969 123.704 122.820 -0.142 0.000 1.903 91 A HA -0.253 4.067 4.320 0.001 0.000 0.219 91 A C 2.482 179.978 177.584 -0.146 0.000 1.191 91 A CA 2.634 54.533 52.037 -0.231 0.000 0.638 91 A CB -1.652 17.281 19.000 -0.111 0.000 0.823 91 A HN 0.671 nan 8.150 nan 0.000 0.451 92 A N -0.522 122.279 122.820 -0.031 0.000 2.024 92 A HA -0.095 4.225 4.320 0.001 0.000 0.220 92 A C 2.296 179.862 177.584 -0.031 0.000 1.164 92 A CA 2.377 54.403 52.037 -0.018 0.000 0.643 92 A CB -1.338 17.707 19.000 0.075 0.000 0.806 92 A HN 0.914 nan 8.150 nan 0.000 0.451 93 T N -2.769 111.806 114.554 0.035 0.000 3.072 93 T HA 0.226 4.576 4.350 0.001 0.000 0.266 93 T C 0.706 175.474 174.700 0.113 0.000 1.127 93 T CA 0.373 62.577 62.100 0.173 0.000 1.107 93 T CB -0.463 68.548 68.868 0.239 0.000 0.910 93 T HN 0.365 nan 8.240 nan 0.000 0.513 94 M N 1.193 120.763 119.600 -0.051 0.000 2.233 94 M HA 0.409 4.889 4.480 0.001 0.000 0.355 94 M C 1.080 177.353 176.300 -0.045 0.000 1.191 94 M CA -0.883 54.370 55.300 -0.079 0.000 1.101 94 M CB 1.527 34.014 32.600 -0.188 0.000 1.592 94 M HN -0.242 nan 8.290 nan 0.000 0.461 95 K N 1.308 121.694 120.400 -0.023 0.000 2.288 95 K HA -0.002 4.318 4.320 0.001 0.000 0.201 95 K C 0.915 177.491 176.600 -0.040 0.000 1.048 95 K CA 0.974 57.251 56.287 -0.015 0.000 0.956 95 K CB -0.091 32.408 32.500 -0.001 0.000 0.746 95 K HN 0.611 nan 8.250 nan 0.000 0.461 96 N N 0.540 119.207 118.700 -0.055 0.000 2.457 96 N HA -0.051 4.689 4.740 0.001 0.000 0.180 96 N C 0.161 175.634 175.510 -0.062 0.000 1.050 96 N CA 0.195 53.211 53.050 -0.057 0.000 0.906 96 N CB 0.214 38.664 38.487 -0.063 0.000 0.968 96 N HN -0.122 nan 8.380 nan 0.000 0.445 97 V N 1.984 121.854 119.914 -0.074 0.000 2.470 97 V HA 0.052 4.172 4.120 0.001 0.000 0.276 97 V C 1.260 177.311 176.094 -0.071 0.000 1.040 97 V CA 0.125 62.379 62.300 -0.076 0.000 1.008 97 V CB 1.377 33.144 31.823 -0.095 0.000 0.990 97 V HN 0.160 nan 8.190 nan 0.000 0.477 98 Q N 2.930 122.694 119.800 -0.060 0.000 2.373 98 Q HA 0.209 4.549 4.340 0.001 0.000 0.210 98 Q C 0.581 176.543 176.000 -0.063 0.000 0.913 98 Q CA 0.495 56.263 55.803 -0.059 0.000 0.911 98 Q CB 0.983 29.696 28.738 -0.043 0.000 1.040 98 Q HN 0.844 nan 8.270 nan 0.000 0.521 99 E N -0.361 119.805 120.200 -0.058 0.000 2.363 99 E HA 0.355 4.705 4.350 0.001 0.000 0.281 99 E C -1.877 174.688 176.600 -0.058 0.000 0.953 99 E CA -0.455 55.912 56.400 -0.056 0.000 0.778 99 E CB 2.264 31.941 29.700 -0.038 0.000 1.220 99 E HN -0.155 nan 8.360 nan 0.000 0.431 100 V N 3.239 123.112 119.914 -0.070 0.000 2.483 100 V HA 0.535 4.655 4.120 0.001 0.000 0.297 100 V C -0.688 175.336 176.094 -0.117 0.000 1.027 100 V CA -0.746 61.504 62.300 -0.084 0.000 0.855 100 V CB 1.527 33.299 31.823 -0.085 0.000 0.995 100 V HN 0.592 nan 8.190 nan 0.000 0.424 101 R N 3.449 123.861 120.500 -0.147 0.000 2.360 101 R HA 0.724 5.064 4.340 0.001 0.000 0.318 101 R C -0.075 175.984 176.300 -0.402 0.000 0.950 101 R CA -0.098 55.843 56.100 -0.265 0.000 0.837 101 R CB 1.399 31.566 30.300 -0.221 0.000 1.165 101 R HN 0.848 nan 8.270 nan 0.000 0.458 102 G N 2.810 111.337 108.800 -0.455 0.000 2.400 102 G HA2 0.540 4.500 3.960 0.001 0.000 0.333 102 G HA3 0.540 4.500 3.960 0.001 0.000 0.333 102 G C -1.575 172.991 174.900 -0.558 0.000 1.143 102 G CA -0.260 44.600 45.100 -0.400 0.000 0.914 102 G HN 0.440 nan 8.290 nan 0.000 0.480 103 Y N -0.377 119.864 120.300 -0.098 0.000 2.421 103 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 103 Y C 0.397 176.233 175.900 -0.106 0.000 0.996 103 Y CA -0.813 57.236 58.100 -0.084 0.000 1.046 103 Y CB 2.866 41.274 38.460 -0.088 0.000 1.226 103 Y HN 0.644 nan 8.280 nan 0.000 0.445 104 T N 1.514 116.122 114.554 0.090 0.000 2.868 104 T HA 0.295 4.645 4.350 0.001 0.000 0.306 104 T C 0.527 175.236 174.700 0.015 0.000 1.224 104 T CA -0.730 61.373 62.100 0.004 0.000 1.012 104 T CB 1.296 70.151 68.868 -0.022 0.000 1.221 104 T HN 0.778 nan 8.240 nan 0.000 0.499 105 K N 1.433 121.815 120.400 -0.031 0.000 2.076 105 K HA 0.450 4.770 4.320 0.001 0.000 0.204 105 K C 1.288 177.904 176.600 0.028 0.000 1.051 105 K CA 0.760 57.038 56.287 -0.014 0.000 0.949 105 K CB -0.802 31.652 32.500 -0.076 0.000 0.726 105 K HN 0.981 nan 8.250 nan 0.000 0.443 106 G N 0.825 109.650 108.800 0.041 0.000 2.692 106 G HA2 0.067 4.027 3.960 0.001 0.000 0.248 106 G HA3 0.067 4.027 3.960 0.001 0.000 0.248 106 G C 0.429 175.413 174.900 0.140 0.000 1.340 106 G CA 0.066 45.222 45.100 0.095 0.000 0.896 106 G HN 1.175 nan 8.290 nan 0.000 0.570 107 G N -1.821 107.045 108.800 0.111 0.000 2.698 107 G HA2 0.262 4.223 3.960 0.001 0.000 0.225 107 G HA3 0.262 4.223 3.960 0.001 0.000 0.225 107 G C -2.365 172.588 174.900 0.088 0.000 1.345 107 G CA 0.302 45.462 45.100 0.100 0.000 0.871 107 G HN 1.416 nan 8.290 nan 0.000 0.540 108 P HA 0.359 nan 4.420 nan 0.000 0.261 108 P C 0.961 178.190 177.300 -0.117 0.000 1.183 108 P CA 2.143 65.236 63.100 -0.010 0.000 0.761 108 P CB 0.410 32.108 31.700 -0.003 0.000 0.785 109 G N 1.729 110.439 108.800 -0.150 0.000 2.203 109 G HA2 -0.208 3.752 3.960 0.001 0.000 0.263 109 G HA3 -0.208 3.752 3.960 0.001 0.000 0.263 109 G C -0.014 174.581 174.900 -0.509 0.000 1.012 109 G CA -0.121 44.808 45.100 -0.285 0.000 0.749 109 G HN 0.705 nan 8.290 nan 0.000 0.512 110 H N -0.601 118.480 119.070 0.018 0.000 2.851 110 H HA 0.373 4.929 4.556 0.001 0.000 0.372 110 H C -0.291 175.045 175.328 0.013 0.000 1.158 110 H CA -0.933 55.124 56.048 0.016 0.000 1.159 110 H CB 1.469 31.242 29.762 0.019 0.000 1.757 110 H HN 0.191 nan 8.280 nan 0.000 0.546 111 E N 1.767 122.050 120.200 0.139 0.000 2.392 111 E HA 0.085 4.435 4.350 0.001 0.000 0.264 111 E C -0.161 176.479 176.600 0.067 0.000 1.024 111 E CA 0.077 56.523 56.400 0.076 0.000 0.903 111 E CB 1.096 30.827 29.700 0.051 0.000 0.963 111 E HN 0.533 nan 8.360 nan 0.000 0.432 112 E N 2.252 122.484 120.200 0.053 0.000 2.232 112 E HA 0.314 4.665 4.350 0.001 0.000 0.265 112 E C -2.379 174.245 176.600 0.041 0.000 1.001 112 E CA -1.982 54.446 56.400 0.045 0.000 0.870 112 E CB 0.696 30.423 29.700 0.043 0.000 1.175 112 E HN 0.119 nan 8.360 nan 0.000 0.407 113 P HA 0.020 nan 4.420 nan 0.000 0.269 113 P C -0.829 176.513 177.300 0.071 0.000 1.252 113 P CA 0.515 63.639 63.100 0.040 0.000 0.780 113 P CB 0.303 32.011 31.700 0.013 0.000 0.829 114 M N 3.177 122.842 119.600 0.107 0.000 2.242 114 M HA 0.165 4.645 4.480 0.001 0.000 0.344 114 M C 0.383 176.777 176.300 0.157 0.000 1.140 114 M CA -0.280 55.086 55.300 0.109 0.000 1.160 114 M CB 0.326 32.988 32.600 0.103 0.000 1.491 114 M HN 0.145 nan 8.290 nan 0.000 0.459 115 L N 4.211 125.480 121.223 0.076 0.000 2.360 115 L HA 0.273 4.613 4.340 0.001 0.000 0.276 115 L C -0.119 176.721 176.870 -0.050 0.000 1.121 115 L CA 0.094 54.954 54.840 0.034 0.000 0.845 115 L CB 0.229 42.263 42.059 -0.041 0.000 1.143 115 L HN 0.614 nan 8.230 nan 0.000 0.452 116 M N 2.732 122.241 119.600 -0.150 0.000 2.575 116 M HA 0.297 4.777 4.480 0.001 0.000 0.284 116 M C -0.790 175.231 176.300 -0.466 0.000 1.253 116 M CA -0.412 54.669 55.300 -0.365 0.000 0.861 116 M CB 2.317 34.536 32.600 -0.635 0.000 1.733 116 M HN 0.485 nan 8.290 nan 0.000 0.462 117 Q N 0.922 120.479 119.800 -0.405 0.000 2.462 117 Q HA 0.280 4.621 4.340 0.001 0.000 0.395 117 Q C -0.119 175.925 176.000 0.074 0.000 0.911 117 Q CA -0.382 55.138 55.803 -0.472 0.000 1.112 117 Q CB 0.730 29.152 28.738 -0.527 0.000 1.350 117 Q HN 0.754 nan 8.270 nan 0.000 0.407 118 S N -0.770 114.969 115.700 0.065 0.000 2.624 118 S HA 0.156 4.626 4.470 0.001 0.000 0.263 118 S C -0.124 174.678 174.600 0.336 0.000 1.287 118 S CA -0.709 57.584 58.200 0.156 0.000 0.990 118 S CB 0.566 63.781 63.200 0.024 0.000 0.950 118 S HN 0.406 nan 8.310 nan 0.000 0.561 119 Y N 1.591 121.976 120.300 0.142 0.000 2.745 119 Y HA 0.336 4.887 4.550 0.001 0.000 0.335 119 Y C 1.482 177.409 175.900 0.045 0.000 1.212 119 Y CA 0.978 59.128 58.100 0.083 0.000 1.535 119 Y CB -0.718 37.770 38.460 0.045 0.000 1.220 119 Y HN 1.239 nan 8.280 nan 0.000 0.531 120 G N 6.185 114.627 108.800 -0.596 0.000 2.148 120 G HA2 -0.338 3.622 3.960 0.001 0.000 0.254 120 G HA3 -0.338 3.622 3.960 0.001 0.000 0.254 120 G C 1.073 175.784 174.900 -0.314 0.000 0.981 120 G CA 0.390 45.128 45.100 -0.603 0.000 0.670 120 G HN 1.076 nan 8.290 nan 0.000 0.528 121 W N 1.750 123.055 121.300 0.008 0.000 2.296 121 W HA -0.304 4.357 4.660 0.001 0.000 0.296 121 W C 1.672 178.240 176.519 0.082 0.000 1.220 121 W CA 1.434 58.872 57.345 0.154 0.000 1.223 121 W CB -1.208 28.318 29.460 0.110 0.000 1.139 121 W HN 0.561 nan 8.180 nan 0.000 0.534 122 N N 2.902 121.054 118.700 -0.914 0.000 2.364 122 N HA -0.222 4.519 4.740 0.001 0.000 0.183 122 N C 1.508 176.862 175.510 -0.259 0.000 1.022 122 N CA 2.023 54.590 53.050 -0.805 0.000 0.883 122 N CB -1.091 36.684 38.487 -1.188 0.000 0.965 122 N HN 0.390 nan 8.380 nan 0.000 0.438 123 I N -0.752 119.691 120.570 -0.212 0.000 3.810 123 I HA 0.239 4.410 4.170 0.001 0.000 0.322 123 I C -0.356 175.729 176.117 -0.054 0.000 1.288 123 I CA -0.464 60.764 61.300 -0.119 0.000 1.143 123 I CB -0.949 36.968 38.000 -0.140 0.000 1.012 123 I HN -0.248 nan 8.210 nan 0.000 0.423 124 V N 2.059 121.981 119.914 0.012 0.000 2.394 124 V HA 0.460 4.580 4.120 0.001 0.000 0.282 124 V C 0.066 176.163 176.094 0.004 0.000 1.031 124 V CA -0.094 62.202 62.300 -0.008 0.000 0.881 124 V CB 1.261 33.077 31.823 -0.011 0.000 0.982 124 V HN 0.399 nan 8.190 nan 0.000 0.451 125 T N 6.511 121.026 114.554 -0.064 0.000 2.847 125 T HA 0.588 4.938 4.350 0.001 0.000 0.291 125 T C -0.415 174.201 174.700 -0.140 0.000 0.998 125 T CA -0.314 61.749 62.100 -0.061 0.000 0.967 125 T CB 1.080 69.917 68.868 -0.052 0.000 0.954 125 T HN 0.481 nan 8.240 nan 0.000 0.441 126 M N 3.302 122.836 119.600 -0.110 0.000 2.181 126 M HA 0.411 4.891 4.480 0.001 0.000 0.323 126 M C -0.460 175.803 176.300 -0.061 0.000 1.004 126 M CA -0.652 54.567 55.300 -0.136 0.000 0.941 126 M CB 1.831 34.357 32.600 -0.124 0.000 1.579 126 M HN 0.271 nan 8.290 nan 0.000 0.427 127 K N 1.871 122.244 120.400 -0.045 0.000 2.265 127 K HA 0.460 4.781 4.320 0.001 0.000 0.267 127 K C -0.455 176.208 176.600 0.105 0.000 0.994 127 K CA -0.373 55.960 56.287 0.076 0.000 0.860 127 K CB 2.075 34.692 32.500 0.196 0.000 1.099 127 K HN 0.513 nan 8.250 nan 0.000 0.448 128 S N 0.552 116.297 115.700 0.074 0.000 2.681 128 S HA 0.474 4.944 4.470 0.001 0.000 0.270 128 S C 0.855 175.501 174.600 0.076 0.000 1.209 128 S CA 0.643 58.883 58.200 0.067 0.000 0.988 128 S CB 0.748 63.978 63.200 0.051 0.000 1.006 128 S HN 0.912 nan 8.310 nan 0.000 0.558 129 G N 0.164 109.002 108.800 0.063 0.000 2.176 129 G HA2 -0.178 3.783 3.960 0.001 0.000 0.252 129 G HA3 -0.178 3.783 3.960 0.001 0.000 0.252 129 G C -0.302 174.634 174.900 0.059 0.000 1.024 129 G CA 0.226 45.361 45.100 0.058 0.000 0.755 129 G HN 0.871 nan 8.290 nan 0.000 0.507 130 V N 0.746 120.698 119.914 0.064 0.000 2.349 130 V HA 0.387 4.508 4.120 0.001 0.000 0.284 130 V C -0.270 175.844 176.094 0.033 0.000 1.014 130 V CA -1.016 61.313 62.300 0.049 0.000 0.826 130 V CB 1.781 33.644 31.823 0.066 0.000 1.009 130 V HN 0.344 nan 8.190 nan 0.000 0.431 131 D N 3.814 124.256 120.400 0.071 0.000 2.352 131 D HA 0.112 4.752 4.640 0.001 0.000 0.245 131 D C 1.195 177.537 176.300 0.070 0.000 1.224 131 D CA -0.127 53.942 54.000 0.115 0.000 0.879 131 D CB 1.939 42.917 40.800 0.296 0.000 1.057 131 D HN 0.425 nan 8.370 nan 0.000 0.491 132 V N 2.489 122.334 119.914 -0.116 0.000 2.913 132 V HA -0.134 3.987 4.120 0.001 0.000 0.260 132 V C 1.816 177.819 176.094 -0.152 0.000 1.098 132 V CA 0.896 63.099 62.300 -0.162 0.000 1.121 132 V CB -1.096 30.548 31.823 -0.299 0.000 0.714 132 V HN 0.316 nan 8.190 nan 0.000 0.487 133 F N 0.619 120.515 119.950 -0.090 0.000 2.333 133 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 133 F C 1.576 177.021 175.800 -0.592 0.000 1.083 133 F CA 1.165 58.945 58.000 -0.366 0.000 1.395 133 F CB -0.604 38.071 39.000 -0.542 0.000 1.056 133 F HN 0.297 nan 8.300 nan 0.000 0.529 134 Y N -1.281 119.122 120.300 0.171 0.000 2.716 134 Y HA 0.306 4.857 4.550 0.002 0.000 0.260 134 Y C 0.272 176.194 175.900 0.037 0.000 1.141 134 Y CA -1.056 57.100 58.100 0.093 0.000 1.168 134 Y CB 0.085 38.590 38.460 0.074 0.000 1.189 134 Y HN -0.344 nan 8.280 nan 0.000 0.549 135 K N 2.570 123.043 120.400 0.122 0.000 2.253 135 K HA 0.418 4.739 4.320 0.001 0.000 0.277 135 K C -2.864 173.732 176.600 -0.007 0.000 1.053 135 K CA -2.399 53.916 56.287 0.046 0.000 0.892 135 K CB 0.611 33.112 32.500 0.003 0.000 1.102 135 K HN -0.106 nan 8.250 nan 0.000 0.469 136 P HA -0.037 nan 4.420 nan 0.000 0.265 136 P C -0.818 176.192 177.300 -0.483 0.000 1.187 136 P CA -0.013 62.963 63.100 -0.207 0.000 0.766 136 P CB 0.557 32.172 31.700 -0.141 0.000 0.820 137 S N 1.653 116.868 115.700 -0.808 0.000 2.593 137 S HA 0.284 4.754 4.470 0.001 0.000 0.269 137 S C -0.118 173.937 174.600 -0.909 0.000 1.334 137 S CA -0.405 56.809 58.200 -1.643 0.000 1.015 137 S CB 0.639 62.979 63.200 -1.433 0.000 0.912 137 S HN 0.453 nan 8.310 nan 0.000 0.541 138 E N 0.096 119.800 120.200 -0.826 0.000 2.367 138 E HA 0.454 4.805 4.350 0.001 0.000 0.273 138 E C -0.943 175.660 176.600 0.004 0.000 0.903 138 E CA -0.810 55.487 56.400 -0.171 0.000 0.764 138 E CB 1.734 31.497 29.700 0.104 0.000 1.252 138 E HN 0.597 nan 8.360 nan 0.000 0.446 139 I N 2.168 122.756 120.570 0.029 0.000 2.648 139 I HA 0.064 4.235 4.170 0.001 0.000 0.284 139 I C 0.274 176.463 176.117 0.120 0.000 1.153 139 I CA 0.680 62.019 61.300 0.064 0.000 1.426 139 I CB 0.363 38.385 38.000 0.036 0.000 1.381 139 I HN 0.485 nan 8.210 nan 0.000 0.571 140 S N 3.241 119.017 115.700 0.127 0.000 2.607 140 S HA 0.419 4.889 4.470 0.001 0.000 0.273 140 S C -0.253 174.395 174.600 0.079 0.000 1.148 140 S CA -0.873 57.397 58.200 0.118 0.000 0.833 140 S CB 2.156 65.454 63.200 0.165 0.000 1.130 140 S HN 0.567 nan 8.310 nan 0.000 0.470 141 D N 0.910 121.342 120.400 0.052 0.000 2.324 141 D HA 0.161 4.801 4.640 0.001 0.000 0.212 141 D C -0.126 176.191 176.300 0.028 0.000 0.984 141 D CA 1.022 55.042 54.000 0.034 0.000 0.885 141 D CB 0.338 41.146 40.800 0.013 0.000 0.996 141 D HN 0.629 nan 8.370 nan 0.000 0.505 142 T N 1.503 116.070 114.554 0.022 0.000 2.809 142 T HA 0.438 4.789 4.350 0.001 0.000 0.284 142 T C -0.651 174.067 174.700 0.029 0.000 0.992 142 T CA -0.550 61.556 62.100 0.011 0.000 0.957 142 T CB 2.179 71.030 68.868 -0.029 0.000 0.942 142 T HN -0.142 nan 8.240 nan 0.000 0.439 143 L N 4.995 126.248 121.223 0.051 0.000 2.305 143 L HA 0.653 4.993 4.340 0.001 0.000 0.284 143 L C -1.341 175.562 176.870 0.054 0.000 1.013 143 L CA -0.521 54.340 54.840 0.034 0.000 0.819 143 L CB 0.561 42.636 42.059 0.027 0.000 1.227 143 L HN 0.594 nan 8.230 nan 0.000 0.417 144 L N 4.913 126.173 121.223 0.060 0.000 2.346 144 L HA 0.684 5.024 4.340 0.001 0.000 0.274 144 L C -0.878 176.106 176.870 0.191 0.000 1.007 144 L CA -0.674 54.296 54.840 0.215 0.000 0.818 144 L CB 1.992 44.236 42.059 0.309 0.000 1.284 144 L HN 0.673 nan 8.230 nan 0.000 0.424 145 C N 1.575 121.066 119.300 0.319 0.000 2.705 145 C HA 0.399 4.859 4.460 0.001 0.000 0.369 145 C C -0.649 174.392 174.990 0.084 0.000 1.069 145 C CA -0.460 58.611 59.018 0.088 0.000 1.260 145 C CB 1.082 28.816 27.740 -0.011 0.000 1.764 145 C HN 0.915 nan 8.230 nan 0.000 0.469 146 D N 4.412 124.686 120.400 -0.211 0.000 2.891 146 D HA 0.416 5.056 4.640 0.001 0.000 0.332 146 D C -0.116 176.050 176.300 -0.223 0.000 1.369 146 D CA 0.051 53.843 54.000 -0.347 0.000 0.827 146 D CB 0.022 40.166 40.800 -1.094 0.000 1.141 146 D HN 0.633 nan 8.370 nan 0.000 0.464 147 I N 0.221 120.707 120.570 -0.140 0.000 2.385 147 I HA 0.650 4.820 4.170 0.001 0.000 0.294 147 I C 0.599 176.686 176.117 -0.050 0.000 0.988 147 I CA -0.392 60.842 61.300 -0.111 0.000 1.265 147 I CB 1.969 39.883 38.000 -0.143 0.000 1.388 147 I HN 0.179 nan 8.210 nan 0.000 0.480 148 G N 4.866 113.654 108.800 -0.020 0.000 1.837 148 G HA2 0.033 3.994 3.960 0.001 0.000 0.207 148 G HA3 0.033 3.994 3.960 0.001 0.000 0.207 148 G C -1.283 173.636 174.900 0.032 0.000 1.659 148 G CA -0.783 44.324 45.100 0.012 0.000 0.956 148 G HN 0.628 nan 8.290 nan 0.000 0.655 149 E N 2.064 122.297 120.200 0.053 0.000 2.167 149 E HA 0.531 4.881 4.350 0.001 0.000 0.284 149 E C 1.165 177.805 176.600 0.067 0.000 1.016 149 E CA -0.343 56.098 56.400 0.069 0.000 0.817 149 E CB 0.755 30.509 29.700 0.090 0.000 1.080 149 E HN 0.658 nan 8.360 nan 0.000 0.397 150 S N 3.196 118.943 115.700 0.077 0.000 2.576 150 S HA 0.198 4.668 4.470 0.001 0.000 0.272 150 S C 0.051 174.690 174.600 0.066 0.000 1.352 150 S CA -0.613 57.640 58.200 0.087 0.000 1.021 150 S CB 1.428 64.695 63.200 0.112 0.000 0.887 150 S HN 0.375 nan 8.310 nan 0.000 0.542 151 S N 0.861 116.598 115.700 0.061 0.000 2.537 151 S HA 0.562 5.032 4.470 0.001 0.000 0.270 151 S C -2.586 172.028 174.600 0.024 0.000 1.142 151 S CA -1.334 56.886 58.200 0.033 0.000 0.870 151 S CB 1.355 64.569 63.200 0.024 0.000 1.112 151 S HN 0.448 nan 8.310 nan 0.000 0.466 152 P HA 0.000 nan 4.420 nan 0.000 0.221 152 P C 0.204 177.492 177.300 -0.020 0.000 1.145 152 P CA 0.692 63.768 63.100 -0.040 0.000 0.795 152 P CB 0.086 31.742 31.700 -0.072 0.000 0.775 153 S N -0.779 114.919 115.700 -0.004 0.000 2.430 153 S HA 0.483 4.953 4.470 0.001 0.000 0.289 153 S C 1.442 176.058 174.600 0.027 0.000 1.143 153 S CA -0.198 58.005 58.200 0.005 0.000 1.067 153 S CB 0.375 63.573 63.200 -0.004 0.000 0.964 153 S HN 0.071 nan 8.310 nan 0.000 0.485 154 A N 4.983 127.836 122.820 0.054 0.000 1.917 154 A HA -0.111 4.209 4.320 0.001 0.000 0.219 154 A C 1.881 179.462 177.584 -0.005 0.000 1.182 154 A CA 2.067 54.146 52.037 0.071 0.000 0.633 154 A CB -0.845 18.249 19.000 0.156 0.000 0.819 154 A HN 0.840 nan 8.150 nan 0.000 0.448 155 E N -0.106 120.094 120.200 -0.001 0.000 2.077 155 E HA -0.146 4.205 4.350 0.001 0.000 0.193 155 E C 1.882 178.465 176.600 -0.027 0.000 0.989 155 E CA 1.174 57.562 56.400 -0.019 0.000 0.800 155 E CB -0.238 29.455 29.700 -0.011 0.000 0.746 155 E HN 0.572 nan 8.360 nan 0.000 0.452 156 I N 1.188 121.748 120.570 -0.016 0.000 2.202 156 I HA -0.211 3.960 4.170 0.001 0.000 0.242 156 I C 1.961 178.067 176.117 -0.020 0.000 1.091 156 I CA 1.437 62.728 61.300 -0.015 0.000 1.368 156 I CB -1.114 36.883 38.000 -0.004 0.000 1.058 156 I HN 0.220 nan 8.210 nan 0.000 0.410 157 E N 0.379 120.568 120.200 -0.017 0.000 2.153 157 E HA -0.250 4.100 4.350 0.001 0.000 0.194 157 E C 2.047 178.605 176.600 -0.069 0.000 0.988 157 E CA 0.963 57.347 56.400 -0.026 0.000 0.811 157 E CB -0.109 29.584 29.700 -0.011 0.000 0.746 157 E HN 0.523 nan 8.360 nan 0.000 0.466 158 E N 0.702 120.846 120.200 -0.094 0.000 2.051 158 E HA -0.222 4.129 4.350 0.001 0.000 0.192 158 E C 2.081 178.636 176.600 -0.074 0.000 0.991 158 E CA 0.916 57.250 56.400 -0.111 0.000 0.799 158 E CB 0.219 29.854 29.700 -0.109 0.000 0.748 158 E HN 0.123 nan 8.360 nan 0.000 0.449 159 Q N 0.346 120.112 119.800 -0.057 0.000 2.119 159 Q HA -0.108 4.232 4.340 0.001 0.000 0.201 159 Q C 2.183 178.152 176.000 -0.052 0.000 0.972 159 Q CA 1.129 56.900 55.803 -0.053 0.000 0.847 159 Q CB -0.311 28.398 28.738 -0.049 0.000 0.903 159 Q HN 0.286 nan 8.270 nan 0.000 0.433 160 R N -0.282 120.197 120.500 -0.037 0.000 2.075 160 R HA -0.057 4.283 4.340 0.001 0.000 0.232 160 R C 2.349 178.658 176.300 0.015 0.000 1.126 160 R CA 1.661 57.755 56.100 -0.011 0.000 0.963 160 R CB -0.341 29.966 30.300 0.012 0.000 0.858 160 R HN 0.242 nan 8.270 nan 0.000 0.435 161 T N 1.757 116.303 114.554 -0.013 0.000 2.708 161 T HA -0.105 4.245 4.350 0.001 0.000 0.266 161 T C 1.919 176.614 174.700 -0.008 0.000 1.037 161 T CA 1.038 63.129 62.100 -0.016 0.000 1.146 161 T CB -0.198 68.631 68.868 -0.065 0.000 0.865 161 T HN 0.122 nan 8.240 nan 0.000 0.435 162 L N 0.442 121.646 121.223 -0.031 0.000 2.042 162 L HA -0.102 4.238 4.340 0.001 0.000 0.210 162 L C 2.966 179.834 176.870 -0.003 0.000 1.076 162 L CA 1.354 56.176 54.840 -0.029 0.000 0.749 162 L CB -0.500 41.532 42.059 -0.045 0.000 0.893 162 L HN 0.186 nan 8.230 nan 0.000 0.432 163 R N 0.656 121.148 120.500 -0.013 0.000 2.081 163 R HA -0.167 4.173 4.340 0.001 0.000 0.235 163 R C 2.274 178.675 176.300 0.168 0.000 1.131 163 R CA 1.503 57.589 56.100 -0.023 0.000 0.960 163 R CB -0.223 29.960 30.300 -0.195 0.000 0.856 163 R HN 0.312 nan 8.270 nan 0.000 0.436 164 I N 0.797 121.503 120.570 0.226 0.000 2.315 164 I HA -0.279 3.892 4.170 0.001 0.000 0.248 164 I C 2.066 178.275 176.117 0.153 0.000 1.117 164 I CA 1.033 62.487 61.300 0.257 0.000 1.404 164 I CB -0.106 37.984 38.000 0.150 0.000 1.071 164 I HN 0.207 nan 8.210 nan 0.000 0.419 165 L N 0.050 121.333 121.223 0.099 0.000 2.291 165 L HA -0.133 4.208 4.340 0.001 0.000 0.214 165 L C 2.559 179.485 176.870 0.093 0.000 1.120 165 L CA 0.814 55.700 54.840 0.076 0.000 0.799 165 L CB -0.501 41.560 42.059 0.002 0.000 0.925 165 L HN 0.250 nan 8.230 nan 0.000 0.446 166 E N 0.507 120.764 120.200 0.095 0.000 2.031 166 E HA -0.241 4.109 4.350 0.001 0.000 0.193 166 E C 2.138 178.816 176.600 0.129 0.000 0.994 166 E CA 1.929 58.385 56.400 0.093 0.000 0.800 166 E CB -0.162 29.576 29.700 0.063 0.000 0.752 166 E HN 0.539 nan 8.360 nan 0.000 0.447 167 M N -0.613 119.092 119.600 0.176 0.000 2.288 167 M HA -0.002 4.478 4.480 0.001 0.000 0.266 167 M C 2.095 178.549 176.300 0.257 0.000 1.072 167 M CA 1.191 56.615 55.300 0.206 0.000 1.132 167 M CB -0.807 31.932 32.600 0.231 0.000 1.386 167 M HN -0.177 nan 8.290 nan 0.000 0.432 168 V N 0.567 120.588 119.914 0.178 0.000 2.324 168 V HA -0.276 3.844 4.120 0.001 0.000 0.250 168 V C 2.813 178.979 176.094 0.120 0.000 1.060 168 V CA 2.243 64.629 62.300 0.142 0.000 1.042 168 V CB -1.288 30.604 31.823 0.116 0.000 0.650 168 V HN 0.806 nan 8.190 nan 0.000 0.450 169 S N -0.308 115.466 115.700 0.123 0.000 2.374 169 S HA -0.274 4.196 4.470 0.001 0.000 0.227 169 S C 1.748 176.399 174.600 0.084 0.000 1.037 169 S CA 2.025 60.293 58.200 0.114 0.000 1.024 169 S CB -0.501 62.828 63.200 0.214 0.000 0.861 169 S HN 0.676 nan 8.310 nan 0.000 0.456 170 D N -0.087 120.372 120.400 0.099 0.000 2.144 170 D HA -0.089 4.551 4.640 0.001 0.000 0.199 170 D C 1.444 177.712 176.300 -0.054 0.000 0.984 170 D CA 1.064 55.070 54.000 0.010 0.000 0.834 170 D CB -0.412 40.357 40.800 -0.051 0.000 0.955 170 D HN 0.627 nan 8.370 nan 0.000 0.465 171 W N 0.918 122.172 121.300 -0.078 0.000 2.476 171 W HA 0.124 4.783 4.660 -0.000 0.000 0.281 171 W C 2.348 178.775 176.519 -0.154 0.000 1.230 171 W CA 0.119 57.411 57.345 -0.088 0.000 1.287 171 W CB -0.521 28.892 29.460 -0.077 0.000 1.108 171 W HN -0.066 nan 8.180 nan 0.000 0.567 172 L N 0.275 121.435 121.223 -0.104 0.000 2.156 172 L HA -0.178 4.163 4.340 0.001 0.000 0.208 172 L C 2.602 179.311 176.870 -0.268 0.000 1.095 172 L CA 1.567 56.128 54.840 -0.466 0.000 0.770 172 L CB -1.116 40.172 42.059 -1.285 0.000 0.914 172 L HN 0.015 nan 8.230 nan 0.000 0.439 173 S N -0.301 115.376 115.700 -0.038 0.000 2.500 173 S HA -0.114 4.356 4.470 0.001 0.000 0.239 173 S C 1.763 176.417 174.600 0.091 0.000 0.989 173 S CA 0.476 58.785 58.200 0.182 0.000 0.951 173 S CB -0.235 63.074 63.200 0.181 0.000 0.759 173 S HN 0.341 nan 8.310 nan 0.000 0.523 174 R N 0.712 121.231 120.500 0.032 0.000 2.310 174 R HA 0.322 4.663 4.340 0.001 0.000 0.202 174 R C 1.712 178.044 176.300 0.053 0.000 0.933 174 R CA 0.558 56.672 56.100 0.023 0.000 1.054 174 R CB -0.884 29.408 30.300 -0.014 0.000 0.985 174 R HN 0.649 nan 8.270 nan 0.000 0.489 175 G N 0.541 109.386 108.800 0.076 0.000 2.255 175 G HA2 -0.173 3.787 3.960 0.001 0.000 0.196 175 G HA3 -0.173 3.787 3.960 0.001 0.000 0.196 175 G C -2.131 172.823 174.900 0.090 0.000 0.998 175 G CA -0.522 44.632 45.100 0.089 0.000 0.656 175 G HN 0.256 nan 8.290 nan 0.000 0.490 176 P HA 0.390 nan 4.420 nan 0.000 0.267 176 P C 0.063 177.444 177.300 0.134 0.000 1.205 176 P CA 0.379 63.532 63.100 0.088 0.000 0.765 176 P CB 1.424 33.175 31.700 0.085 0.000 0.828 177 K N 0.818 121.284 120.400 0.109 0.000 2.354 177 K HA 0.124 4.445 4.320 0.001 0.000 0.194 177 K C 0.538 177.147 176.600 0.014 0.000 1.038 177 K CA 0.592 56.947 56.287 0.114 0.000 1.052 177 K CB 0.343 32.883 32.500 0.067 0.000 0.861 177 K HN 0.432 nan 8.250 nan 0.000 0.535 178 E N 0.833 121.027 120.200 -0.010 0.000 2.156 178 E HA 0.300 4.650 4.350 0.001 0.000 0.279 178 E C -0.636 175.940 176.600 -0.040 0.000 0.965 178 E CA -0.572 55.754 56.400 -0.124 0.000 0.789 178 E CB 1.043 30.685 29.700 -0.097 0.000 1.098 178 E HN 0.011 nan 8.360 nan 0.000 0.397 179 F N -0.468 119.391 119.950 -0.151 0.000 2.654 179 F HA 0.580 5.107 4.527 0.000 0.000 0.308 179 F C -1.191 174.502 175.800 -0.179 0.000 1.108 179 F CA -1.421 56.462 58.000 -0.194 0.000 0.957 179 F CB 1.137 39.945 39.000 -0.320 0.000 1.309 179 F HN 0.330 nan 8.300 nan 0.000 0.446 180 C N 5.398 124.801 119.300 0.172 0.000 2.892 180 C HA 0.755 5.216 4.460 0.001 0.000 0.360 180 C C -1.627 173.589 174.990 0.378 0.000 1.054 180 C CA -0.426 58.704 59.018 0.187 0.000 1.326 180 C CB -0.486 27.238 27.740 -0.027 0.000 1.806 180 C HN 0.673 nan 8.230 nan 0.000 0.490 181 I N 4.903 125.728 120.570 0.426 0.000 2.389 181 I HA 0.381 4.552 4.170 0.001 0.000 0.288 181 I C 0.260 176.612 176.117 0.391 0.000 0.999 181 I CA -0.432 61.110 61.300 0.403 0.000 1.129 181 I CB 1.463 39.682 38.000 0.365 0.000 1.288 181 I HN 0.665 nan 8.210 nan 0.000 0.444 182 K N 6.354 126.908 120.400 0.257 0.000 2.412 182 K HA 0.239 4.560 4.320 0.001 0.000 0.281 182 K C -0.781 175.756 176.600 -0.104 0.000 1.027 182 K CA -0.189 55.975 56.287 -0.206 0.000 0.989 182 K CB 0.655 33.054 32.500 -0.169 0.000 0.935 182 K HN 0.392 nan 8.250 nan 0.000 0.475 183 I N 7.399 127.865 120.570 -0.174 0.000 2.371 183 I HA 0.003 4.173 4.170 0.001 0.000 0.282 183 I C 0.925 176.988 176.117 -0.091 0.000 1.031 183 I CA -0.448 60.808 61.300 -0.073 0.000 1.180 183 I CB 0.643 38.627 38.000 -0.027 0.000 1.336 183 I HN 0.773 nan 8.210 nan 0.000 0.467 184 L N 6.162 127.346 121.223 -0.064 0.000 1.989 184 L HA -0.104 4.236 4.340 0.001 0.000 0.211 184 L C 1.173 178.034 176.870 -0.015 0.000 1.071 184 L CA 2.101 56.924 54.840 -0.029 0.000 0.749 184 L CB 0.064 42.117 42.059 -0.010 0.000 0.890 184 L HN 0.720 nan 8.230 nan 0.000 0.431 185 C N 1.510 120.749 119.300 -0.102 0.000 3.003 185 C HA 0.485 4.946 4.460 0.001 0.000 0.241 185 C C -1.449 173.327 174.990 -0.357 0.000 1.224 185 C CA -1.337 57.513 59.018 -0.280 0.000 1.560 185 C CB -0.186 27.343 27.740 -0.353 0.000 1.768 185 C HN 0.406 nan 8.230 nan 0.000 0.440 186 P HA -0.045 nan 4.420 nan 0.000 0.237 186 P C 0.507 177.712 177.300 -0.157 0.000 1.178 186 P CA 0.994 64.010 63.100 -0.140 0.000 0.766 186 P CB -0.286 31.407 31.700 -0.013 0.000 0.876 187 Y N -3.436 116.729 120.300 -0.225 0.000 2.478 187 Y HA 0.392 4.942 4.550 0.000 0.000 0.261 187 Y C 0.980 176.814 175.900 -0.109 0.000 1.127 187 Y CA -0.806 57.160 58.100 -0.223 0.000 1.288 187 Y CB -0.766 37.441 38.460 -0.422 0.000 1.084 187 Y HN -0.288 nan 8.280 nan 0.000 0.530 188 M N 2.692 122.094 119.600 -0.330 0.000 2.200 188 M HA 0.191 4.671 4.480 0.001 0.000 0.355 188 M C -1.638 174.609 176.300 -0.087 0.000 1.283 188 M CA -2.704 52.499 55.300 -0.162 0.000 1.124 188 M CB 0.722 33.180 32.600 -0.236 0.000 1.625 188 M HN -0.024 nan 8.290 nan 0.000 0.463 189 P HA -0.167 nan 4.420 nan 0.000 0.216 189 P C 0.976 178.251 177.300 -0.041 0.000 1.153 189 P CA 1.683 64.769 63.100 -0.024 0.000 0.858 189 P CB 0.149 31.845 31.700 -0.007 0.000 0.789 190 K N -0.741 119.630 120.400 -0.049 0.000 2.097 190 K HA -0.078 4.243 4.320 0.001 0.000 0.206 190 K C 1.936 178.494 176.600 -0.069 0.000 1.049 190 K CA 1.128 57.383 56.287 -0.052 0.000 0.933 190 K CB -0.718 31.752 32.500 -0.050 0.000 0.717 190 K HN 0.028 nan 8.250 nan 0.000 0.442 191 V N 1.676 121.535 119.914 -0.091 0.000 2.307 191 V HA -0.229 3.892 4.120 0.001 0.000 0.245 191 V C 2.163 178.192 176.094 -0.108 0.000 1.045 191 V CA 1.475 63.709 62.300 -0.110 0.000 1.024 191 V CB -0.322 31.413 31.823 -0.146 0.000 0.651 191 V HN 0.279 nan 8.190 nan 0.000 0.449 192 I N 0.057 120.574 120.570 -0.089 0.000 2.151 192 I HA -0.328 3.843 4.170 0.001 0.000 0.243 192 I C 2.644 178.718 176.117 -0.071 0.000 1.080 192 I CA 2.164 63.421 61.300 -0.072 0.000 1.339 192 I CB -0.257 37.720 38.000 -0.038 0.000 1.039 192 I HN 0.454 nan 8.210 nan 0.000 0.409 193 E N 0.979 121.143 120.200 -0.060 0.000 2.051 193 E HA -0.317 4.034 4.350 0.001 0.000 0.192 193 E C 2.127 178.687 176.600 -0.067 0.000 0.991 193 E CA 1.495 57.864 56.400 -0.052 0.000 0.799 193 E CB 0.059 29.735 29.700 -0.039 0.000 0.748 193 E HN 0.141 nan 8.360 nan 0.000 0.449 194 K N 0.628 120.979 120.400 -0.080 0.000 2.097 194 K HA -0.087 4.233 4.320 0.001 0.000 0.205 194 K C 2.031 178.540 176.600 -0.152 0.000 1.050 194 K CA 1.060 57.291 56.287 -0.093 0.000 0.938 194 K CB -0.306 32.143 32.500 -0.085 0.000 0.718 194 K HN 0.182 nan 8.250 nan 0.000 0.442 195 L N 0.399 121.504 121.223 -0.197 0.000 2.093 195 L HA -0.144 4.197 4.340 0.001 0.000 0.208 195 L C 2.224 178.948 176.870 -0.243 0.000 1.085 195 L CA 1.468 56.115 54.840 -0.321 0.000 0.755 195 L CB -0.333 41.547 42.059 -0.298 0.000 0.904 195 L HN 0.293 nan 8.230 nan 0.000 0.435 196 E N -0.735 119.387 120.200 -0.130 0.000 2.077 196 E HA -0.235 4.115 4.350 0.001 0.000 0.193 196 E C 2.320 178.886 176.600 -0.055 0.000 0.989 196 E CA 1.482 57.842 56.400 -0.068 0.000 0.800 196 E CB -0.112 29.565 29.700 -0.037 0.000 0.746 196 E HN 0.312 nan 8.360 nan 0.000 0.452 197 S N 0.632 116.292 115.700 -0.066 0.000 2.356 197 S HA -0.134 4.337 4.470 0.001 0.000 0.223 197 S C 2.017 176.590 174.600 -0.045 0.000 1.032 197 S CA 0.887 59.057 58.200 -0.050 0.000 1.005 197 S CB -0.195 62.978 63.200 -0.045 0.000 0.867 197 S HN 0.182 nan 8.310 nan 0.000 0.449 198 L N 1.040 122.220 121.223 -0.071 0.000 2.083 198 L HA -0.107 4.234 4.340 0.001 0.000 0.209 198 L C 2.945 179.919 176.870 0.174 0.000 1.083 198 L CA 1.673 56.527 54.840 0.024 0.000 0.752 198 L CB -0.500 41.435 42.059 -0.206 0.000 0.899 198 L HN 0.520 nan 8.230 nan 0.000 0.433 199 Q N 0.213 120.049 119.800 0.059 0.000 2.079 199 Q HA -0.253 4.087 4.340 0.001 0.000 0.200 199 Q C 2.342 178.460 176.000 0.196 0.000 0.974 199 Q CA 1.427 57.381 55.803 0.252 0.000 0.840 199 Q CB 0.018 28.842 28.738 0.143 0.000 0.898 199 Q HN 0.321 nan 8.270 nan 0.000 0.430 200 R N -0.072 120.475 120.500 0.078 0.000 2.117 200 R HA -0.183 4.157 4.340 0.001 0.000 0.243 200 R C 2.457 178.755 176.300 -0.004 0.000 1.143 200 R CA 1.958 58.079 56.100 0.034 0.000 0.968 200 R CB -0.077 30.220 30.300 -0.005 0.000 0.863 200 R HN 0.177 nan 8.270 nan 0.000 0.444 201 R N -1.316 119.137 120.500 -0.078 0.000 2.105 201 R HA -0.005 4.335 4.340 0.001 0.000 0.214 201 R C 0.946 177.032 176.300 -0.356 0.000 1.091 201 R CA 0.946 56.856 56.100 -0.316 0.000 1.007 201 R CB 0.232 30.167 30.300 -0.609 0.000 0.912 201 R HN 0.140 nan 8.270 nan 0.000 0.450 202 F N -0.091 120.004 119.950 0.241 0.000 2.682 202 F HA 0.401 4.928 4.527 0.001 0.000 0.308 202 F C 1.165 177.211 175.800 0.410 0.000 1.093 202 F CA 0.460 58.623 58.000 0.273 0.000 1.244 202 F CB 0.855 39.951 39.000 0.160 0.000 1.052 202 F HN 0.313 nan 8.300 nan 0.000 0.573 203 G N 0.413 109.530 108.800 0.528 0.000 2.553 203 G HA2 0.269 4.230 3.960 0.001 0.000 0.242 203 G HA3 0.269 4.230 3.960 0.001 0.000 0.242 203 G C 0.426 175.720 174.900 0.656 0.000 1.277 203 G CA -0.325 45.050 45.100 0.458 0.000 0.910 203 G HN 1.259 nan 8.290 nan 0.000 0.576 204 G N -2.075 106.987 108.800 0.437 0.000 2.741 204 G HA2 0.546 4.506 3.960 0.001 0.000 0.222 204 G HA3 0.546 4.506 3.960 0.001 0.000 0.222 204 G C 0.985 176.175 174.900 0.483 0.000 1.364 204 G CA 0.741 46.075 45.100 0.391 0.000 0.866 204 G HN 2.914 nan 8.290 nan 0.000 0.555 205 G N -2.257 106.835 108.800 0.487 0.000 2.663 205 G HA2 0.720 4.681 3.960 0.001 0.000 0.299 205 G HA3 0.720 4.681 3.960 0.001 0.000 0.299 205 G C -1.760 173.400 174.900 0.433 0.000 1.372 205 G CA -0.565 44.787 45.100 0.420 0.000 0.781 205 G HN 1.112 nan 8.290 nan 0.000 0.491 206 L N 0.082 121.463 121.223 0.264 0.000 2.309 206 L HA 0.741 5.081 4.340 0.001 0.000 0.282 206 L C -0.157 176.763 176.870 0.084 0.000 1.036 206 L CA -0.597 54.362 54.840 0.198 0.000 0.806 206 L CB 1.840 43.978 42.059 0.132 0.000 1.220 206 L HN 0.312 nan 8.230 nan 0.000 0.429 207 V N 2.660 122.600 119.914 0.044 0.000 2.760 207 V HA 0.579 4.699 4.120 0.001 0.000 0.309 207 V C -0.512 175.578 176.094 -0.006 0.000 1.077 207 V CA -0.959 61.293 62.300 -0.080 0.000 0.910 207 V CB 2.154 33.730 31.823 -0.412 0.000 1.008 207 V HN 0.627 nan 8.190 nan 0.000 0.424 208 R N 2.871 123.334 120.500 -0.062 0.000 2.265 208 R HA 0.637 4.977 4.340 0.001 0.000 0.319 208 R C -1.213 174.923 176.300 -0.272 0.000 1.006 208 R CA -0.234 55.803 56.100 -0.106 0.000 0.880 208 R CB 1.328 31.542 30.300 -0.144 0.000 1.077 208 R HN 0.512 nan 8.270 nan 0.000 0.454 209 V N 8.454 128.193 119.914 -0.292 0.000 2.432 209 V HA 0.302 4.423 4.120 0.001 0.000 0.275 209 V C -1.598 174.138 176.094 -0.596 0.000 1.043 209 V CA -1.583 60.310 62.300 -0.680 0.000 0.925 209 V CB 1.700 33.298 31.823 -0.375 0.000 0.985 209 V HN 0.854 nan 8.190 nan 0.000 0.466 210 P HA 0.058 nan 4.420 nan 0.000 0.242 210 P C 1.129 178.225 177.300 -0.340 0.000 1.197 210 P CA 0.528 63.349 63.100 -0.464 0.000 0.765 210 P CB 0.220 31.677 31.700 -0.405 0.000 0.936 211 L N -1.806 119.205 121.223 -0.352 0.000 2.418 211 L HA 0.060 4.400 4.340 0.001 0.000 0.218 211 L C 0.958 177.745 176.870 -0.137 0.000 1.125 211 L CA 0.335 55.051 54.840 -0.207 0.000 0.835 211 L CB -0.451 41.513 42.059 -0.160 0.000 0.953 211 L HN -0.179 nan 8.230 nan 0.000 0.454 212 S N 0.634 116.254 115.700 -0.134 0.000 2.562 212 S HA 0.193 4.663 4.470 0.001 0.000 0.281 212 S C 0.406 174.946 174.600 -0.101 0.000 1.333 212 S CA -0.441 57.719 58.200 -0.068 0.000 1.052 212 S CB 0.449 63.626 63.200 -0.038 0.000 0.884 212 S HN 0.183 nan 8.310 nan 0.000 0.506 213 R N 2.187 122.648 120.500 -0.065 0.000 2.582 213 R HA 0.172 4.512 4.340 0.001 0.000 0.271 213 R C 0.725 176.969 176.300 -0.094 0.000 1.078 213 R CA -0.590 55.450 56.100 -0.099 0.000 1.127 213 R CB 0.201 30.462 30.300 -0.066 0.000 1.038 213 R HN 0.592 nan 8.270 nan 0.000 0.500 214 N N 0.643 119.222 118.700 -0.201 0.000 2.520 214 N HA -0.111 4.629 4.740 0.001 0.000 0.185 214 N C 1.205 176.851 175.510 0.228 0.000 1.068 214 N CA 1.132 54.074 53.050 -0.180 0.000 0.911 214 N CB -0.008 38.062 38.487 -0.695 0.000 0.961 214 N HN 0.540 nan 8.380 nan 0.000 0.446 215 S N 0.020 115.828 115.700 0.180 0.000 2.607 215 S HA -0.025 4.446 4.470 0.001 0.000 0.224 215 S C 0.451 175.385 174.600 0.555 0.000 0.969 215 S CA -0.308 58.147 58.200 0.425 0.000 0.927 215 S CB -0.496 62.872 63.200 0.279 0.000 0.772 215 S HN 0.505 nan 8.310 nan 0.000 0.533 216 N N -0.725 118.255 118.700 0.467 0.000 2.284 216 N HA 0.285 5.026 4.740 0.001 0.000 0.289 216 N C -0.480 175.148 175.510 0.197 0.000 1.179 216 N CA -0.934 52.385 53.050 0.448 0.000 0.774 216 N CB 0.617 39.258 38.487 0.257 0.000 1.548 216 N HN 0.012 nan 8.380 nan 0.000 0.473 217 H N -0.219 118.904 119.070 0.089 0.000 2.592 217 H HA 0.130 4.686 4.556 0.000 0.000 0.279 217 H C -0.528 174.771 175.328 -0.047 0.000 1.089 217 H CA -0.260 55.680 56.048 -0.180 0.000 1.150 217 H CB 0.376 30.038 29.762 -0.165 0.000 1.575 217 H HN 0.815 nan 8.280 nan 0.000 0.547 218 E N 1.294 121.555 120.200 0.102 0.000 2.529 218 E HA 0.060 4.410 4.350 0.001 0.000 0.259 218 E C -0.650 175.926 176.600 -0.040 0.000 0.966 218 E CA 0.316 56.720 56.400 0.005 0.000 0.937 218 E CB 0.883 30.552 29.700 -0.051 0.000 0.923 218 E HN 0.233 nan 8.360 nan 0.000 0.468 219 M N 2.589 122.141 119.600 -0.079 0.000 2.644 219 M HA 0.345 4.825 4.480 0.001 0.000 0.304 219 M C -1.426 174.779 176.300 -0.158 0.000 1.215 219 M CA -0.962 54.315 55.300 -0.037 0.000 0.871 219 M CB 2.133 34.761 32.600 0.047 0.000 1.740 219 M HN 0.490 nan 8.290 nan 0.000 0.464 220 Y N 0.257 120.630 120.300 0.121 0.000 2.331 220 Y HA 0.242 4.792 4.550 0.000 0.000 0.338 220 Y C -0.778 175.280 175.900 0.262 0.000 0.976 220 Y CA -0.305 57.912 58.100 0.194 0.000 1.137 220 Y CB 0.970 39.527 38.460 0.162 0.000 1.172 220 Y HN 0.589 nan 8.280 nan 0.000 0.478 221 W N 7.149 128.586 121.300 0.229 0.000 2.546 221 W HA 0.481 5.141 4.660 -0.000 0.000 0.323 221 W C -1.058 175.688 176.519 0.378 0.000 1.272 221 W CA -1.193 56.311 57.345 0.265 0.000 1.404 221 W CB -0.025 29.573 29.460 0.230 0.000 1.411 221 W HN 0.242 nan 8.180 nan 0.000 0.480 222 V N 4.131 124.188 119.914 0.238 0.000 2.604 222 V HA 0.450 4.570 4.120 0.001 0.000 0.305 222 V C 0.973 176.845 176.094 -0.371 0.000 1.043 222 V CA -0.256 62.008 62.300 -0.060 0.000 0.888 222 V CB 1.222 33.079 31.823 0.057 0.000 0.995 222 V HN 0.568 nan 8.190 nan 0.000 0.429 223 S N 2.640 117.716 115.700 -1.041 0.000 2.399 223 S HA -0.054 4.416 4.470 0.001 0.000 0.231 223 S C 1.671 176.054 174.600 -0.362 0.000 1.022 223 S CA 1.249 58.759 58.200 -1.150 0.000 0.983 223 S CB -0.575 61.810 63.200 -1.357 0.000 0.803 223 S HN 1.442 nan 8.310 nan 0.000 0.480 224 G N 0.771 109.464 108.800 -0.178 0.000 2.920 224 G HA2 0.522 4.482 3.960 0.001 0.000 0.208 224 G HA3 0.522 4.482 3.960 0.001 0.000 0.208 224 G C 0.340 175.336 174.900 0.160 0.000 1.159 224 G CA 0.223 45.309 45.100 -0.024 0.000 0.784 224 G HN 0.797 nan 8.290 nan 0.000 0.535 225 A N 0.007 122.981 122.820 0.256 0.000 2.256 225 A HA 0.854 5.174 4.320 0.001 0.000 0.318 225 A C 0.257 177.978 177.584 0.228 0.000 1.103 225 A CA 0.158 52.402 52.037 0.344 0.000 0.860 225 A CB 1.217 20.396 19.000 0.297 0.000 1.182 225 A HN 0.877 nan 8.150 nan 0.000 0.501 226 S N -1.650 114.183 115.700 0.222 0.000 2.625 226 S HA 0.909 5.380 4.470 0.001 0.000 0.271 226 S C -0.175 174.529 174.600 0.173 0.000 1.161 226 S CA -0.052 58.259 58.200 0.184 0.000 0.820 226 S CB 1.045 64.328 63.200 0.139 0.000 1.137 226 S HN 2.772 nan 8.310 nan 0.000 0.470 227 G N 0.978 109.869 108.800 0.151 0.000 2.479 227 G HA2 0.004 3.964 3.960 0.001 0.000 0.686 227 G HA3 0.004 3.964 3.960 0.001 0.000 0.686 227 G C -1.124 173.855 174.900 0.131 0.000 1.295 227 G CA -0.701 44.478 45.100 0.133 0.000 0.922 227 G HN 0.987 nan 8.290 nan 0.000 0.582 228 N N 0.119 118.892 118.700 0.122 0.000 2.438 228 N HA 0.126 4.867 4.740 0.001 0.000 0.267 228 N C 1.845 177.436 175.510 0.135 0.000 1.222 228 N CA 0.128 53.248 53.050 0.116 0.000 0.930 228 N CB 0.402 38.951 38.487 0.104 0.000 1.083 228 N HN 0.456 nan 8.380 nan 0.000 0.476 229 I N 3.745 124.373 120.570 0.096 0.000 2.142 229 I HA -0.288 3.882 4.170 0.001 0.000 0.240 229 I C 2.193 178.354 176.117 0.074 0.000 1.078 229 I CA 0.827 62.171 61.300 0.073 0.000 1.343 229 I CB -0.066 37.949 38.000 0.025 0.000 1.046 229 I HN 0.386 nan 8.210 nan 0.000 0.405 230 V N 0.612 120.570 119.914 0.074 0.000 2.250 230 V HA -0.394 3.726 4.120 0.001 0.000 0.250 230 V C 2.533 178.687 176.094 0.101 0.000 1.060 230 V CA 2.616 64.961 62.300 0.075 0.000 1.030 230 V CB -0.923 30.943 31.823 0.072 0.000 0.643 230 V HN 0.516 nan 8.190 nan 0.000 0.445 231 H N 0.385 119.478 119.070 0.039 0.000 2.321 231 H HA -0.118 4.439 4.556 0.001 0.000 0.300 231 H C 2.124 177.480 175.328 0.046 0.000 1.087 231 H CA 2.023 58.096 56.048 0.041 0.000 1.319 231 H CB -0.374 29.413 29.762 0.041 0.000 1.379 231 H HN 0.366 nan 8.280 nan 0.000 0.501 232 A N -0.059 122.762 122.820 0.003 0.000 1.908 232 A HA -0.147 4.173 4.320 0.001 0.000 0.218 232 A C 2.689 180.244 177.584 -0.047 0.000 1.181 232 A CA 1.946 53.958 52.037 -0.042 0.000 0.627 232 A CB -0.959 18.073 19.000 0.052 0.000 0.818 232 A HN 0.341 nan 8.150 nan 0.000 0.445 233 V N 0.817 120.739 119.914 0.012 0.000 2.358 233 V HA -0.219 3.901 4.120 0.001 0.000 0.246 233 V C 2.235 178.366 176.094 0.062 0.000 1.047 233 V CA 1.969 64.314 62.300 0.075 0.000 1.035 233 V CB -0.947 30.921 31.823 0.075 0.000 0.658 233 V HN 0.540 nan 8.190 nan 0.000 0.452 234 N N -0.113 118.584 118.700 -0.004 0.000 2.188 234 N HA -0.148 4.593 4.740 0.001 0.000 0.184 234 N C 1.802 177.269 175.510 -0.073 0.000 1.018 234 N CA 1.708 54.748 53.050 -0.017 0.000 0.858 234 N CB -0.365 38.118 38.487 -0.006 0.000 0.989 234 N HN 0.493 nan 8.380 nan 0.000 0.426 235 M N 0.694 120.192 119.600 -0.170 0.000 2.080 235 M HA -0.164 4.317 4.480 0.001 0.000 0.260 235 M C 1.666 177.885 176.300 -0.136 0.000 1.068 235 M CA 1.447 56.639 55.300 -0.179 0.000 1.109 235 M CB -0.222 32.219 32.600 -0.264 0.000 1.342 235 M HN -0.006 nan 8.290 nan 0.000 0.405 236 T N 0.400 114.870 114.554 -0.140 0.000 2.708 236 T HA -0.108 4.242 4.350 0.001 0.000 0.266 236 T C 1.800 176.296 174.700 -0.340 0.000 1.037 236 T CA 1.822 63.776 62.100 -0.243 0.000 1.146 236 T CB -0.282 68.425 68.868 -0.268 0.000 0.865 236 T HN 0.499 nan 8.240 nan 0.000 0.435 237 S N 1.666 117.268 115.700 -0.163 0.000 2.365 237 S HA -0.204 4.266 4.470 0.001 0.000 0.225 237 S C 2.201 176.732 174.600 -0.116 0.000 1.039 237 S CA 1.289 59.425 58.200 -0.107 0.000 1.033 237 S CB -0.413 62.837 63.200 0.085 0.000 0.887 237 S HN 0.576 nan 8.310 nan 0.000 0.447 238 Q N 0.323 120.082 119.800 -0.069 0.000 2.084 238 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 238 Q C 2.341 178.318 176.000 -0.038 0.000 0.978 238 Q CA 1.355 57.138 55.803 -0.033 0.000 0.844 238 Q CB -0.402 28.321 28.738 -0.026 0.000 0.898 238 Q HN 0.353 nan 8.270 nan 0.000 0.426 239 V N 1.164 121.030 119.914 -0.081 0.000 2.287 239 V HA -0.271 3.850 4.120 0.001 0.000 0.248 239 V C 2.173 178.238 176.094 -0.049 0.000 1.053 239 V CA 1.623 63.881 62.300 -0.069 0.000 1.027 239 V CB -0.525 31.235 31.823 -0.106 0.000 0.646 239 V HN 0.368 nan 8.190 nan 0.000 0.447 240 L N -0.863 120.280 121.223 -0.134 0.000 2.083 240 L HA -0.173 4.167 4.340 0.001 0.000 0.209 240 L C 2.345 179.345 176.870 0.217 0.000 1.083 240 L CA 1.649 56.450 54.840 -0.065 0.000 0.752 240 L CB -0.476 41.266 42.059 -0.528 0.000 0.899 240 L HN 0.284 nan 8.230 nan 0.000 0.433 241 I N -0.184 120.475 120.570 0.147 0.000 2.353 241 I HA -0.155 4.015 4.170 0.001 0.000 0.248 241 I C 2.575 178.779 176.117 0.145 0.000 1.119 241 I CA 1.205 62.623 61.300 0.198 0.000 1.417 241 I CB -0.670 37.411 38.000 0.135 0.000 1.078 241 I HN 0.243 nan 8.210 nan 0.000 0.421 242 G N 0.648 109.507 108.800 0.098 0.000 2.479 242 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 242 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 242 G C 1.715 176.682 174.900 0.112 0.000 1.115 242 G CA 0.350 45.496 45.100 0.076 0.000 0.757 242 G HN 0.341 nan 8.290 nan 0.000 0.560 243 R N -0.763 119.857 120.500 0.202 0.000 2.310 243 R HA 0.310 4.650 4.340 0.001 0.000 0.202 243 R C 0.865 177.449 176.300 0.473 0.000 0.933 243 R CA -0.235 56.043 56.100 0.297 0.000 1.054 243 R CB 0.051 30.524 30.300 0.289 0.000 0.985 243 R HN 0.350 nan 8.270 nan 0.000 0.489 244 M N 0.053 119.843 119.600 0.318 0.000 2.283 244 M HA 0.050 4.531 4.480 0.001 0.000 0.314 244 M C 0.295 176.651 176.300 0.093 0.000 1.153 244 M CA 0.095 55.507 55.300 0.187 0.000 1.084 244 M CB 0.749 33.340 32.600 -0.015 0.000 1.468 244 M HN -0.051 nan 8.290 nan 0.000 0.474 245 D N 0.517 120.972 120.400 0.091 0.000 2.981 245 D HA -0.131 4.509 4.640 0.001 0.000 0.223 245 D C -0.931 175.254 176.300 -0.191 0.000 1.151 245 D CA 0.877 54.870 54.000 -0.013 0.000 0.827 245 D CB -0.571 40.220 40.800 -0.015 0.000 1.101 245 D HN 0.356 nan 8.370 nan 0.000 0.426 246 K N 0.062 120.155 120.400 -0.512 0.000 2.326 246 K HA 0.280 4.600 4.320 0.001 0.000 0.275 246 K C 1.474 177.608 176.600 -0.777 0.000 1.018 246 K CA -0.034 55.804 56.287 -0.747 0.000 0.962 246 K CB 0.637 32.504 32.500 -1.055 0.000 0.953 246 K HN 0.079 nan 8.250 nan 0.000 0.475 247 K N 1.418 121.539 120.400 -0.465 0.000 2.076 247 K HA 0.146 4.466 4.320 0.001 0.000 0.204 247 K C 0.125 176.515 176.600 -0.349 0.000 1.051 247 K CA 0.869 56.969 56.287 -0.312 0.000 0.949 247 K CB 0.165 32.564 32.500 -0.169 0.000 0.726 247 K HN 0.417 nan 8.250 nan 0.000 0.443 248 I N 0.942 121.301 120.570 -0.352 0.000 2.355 248 I HA 0.156 4.326 4.170 0.001 0.000 0.288 248 I C -1.052 174.904 176.117 -0.267 0.000 0.999 248 I CA -0.741 60.425 61.300 -0.222 0.000 1.163 248 I CB 1.052 38.998 38.000 -0.091 0.000 1.316 248 I HN 0.063 nan 8.210 nan 0.000 0.454 249 W N 6.874 128.197 121.300 0.039 0.000 2.416 249 W HA 0.321 4.982 4.660 0.002 0.000 0.318 249 W C 1.101 177.639 176.519 0.032 0.000 1.150 249 W CA -0.636 56.733 57.345 0.041 0.000 1.392 249 W CB 0.552 30.043 29.460 0.050 0.000 1.311 249 W HN 0.425 nan 8.180 nan 0.000 0.436 250 K N 2.864 123.391 120.400 0.211 0.000 2.459 250 K HA 0.184 4.504 4.320 0.001 0.000 0.193 250 K C 1.246 177.926 176.600 0.133 0.000 1.030 250 K CA 0.524 56.891 56.287 0.133 0.000 1.026 250 K CB 0.050 32.596 32.500 0.078 0.000 0.809 250 K HN 0.745 nan 8.250 nan 0.000 0.504 251 G N 2.221 111.116 108.800 0.158 0.000 2.782 251 G HA2 -0.211 3.749 3.960 0.001 0.000 0.228 251 G HA3 -0.211 3.749 3.960 0.001 0.000 0.228 251 G C -2.915 172.000 174.900 0.025 0.000 1.372 251 G CA -0.878 44.279 45.100 0.094 0.000 0.862 251 G HN -0.009 nan 8.290 nan 0.000 0.547 252 P HA 0.451 nan 4.420 nan 0.000 0.278 252 P C -0.885 176.295 177.300 -0.200 0.000 1.266 252 P CA -0.450 62.534 63.100 -0.193 0.000 0.807 252 P CB 0.927 32.401 31.700 -0.377 0.000 1.094 253 K N 1.050 121.315 120.400 -0.226 0.000 2.206 253 K HA 0.389 4.710 4.320 0.001 0.000 0.264 253 K C -0.474 175.991 176.600 -0.224 0.000 0.967 253 K CA -0.500 55.722 56.287 -0.108 0.000 0.844 253 K CB 0.729 33.208 32.500 -0.036 0.000 1.099 253 K HN 0.458 nan 8.250 nan 0.000 0.441 254 Y N 0.586 120.891 120.300 0.008 0.000 2.334 254 Y HA 0.250 4.801 4.550 0.000 0.000 0.328 254 Y C 0.691 176.600 175.900 0.014 0.000 1.130 254 Y CA -0.335 57.769 58.100 0.008 0.000 1.163 254 Y CB 1.628 40.092 38.460 0.007 0.000 1.207 254 Y HN 0.559 nan 8.280 nan 0.000 0.471 255 E N 2.047 122.338 120.200 0.153 0.000 2.288 255 E HA 0.267 4.617 4.350 0.001 0.000 0.268 255 E C -1.352 175.307 176.600 0.098 0.000 0.885 255 E CA -1.020 55.438 56.400 0.097 0.000 0.767 255 E CB 1.228 30.965 29.700 0.061 0.000 1.220 255 E HN 0.728 nan 8.360 nan 0.000 0.427 256 E N 3.010 123.251 120.200 0.068 0.000 2.344 256 E HA 0.076 4.426 4.350 0.001 0.000 0.270 256 E C -0.343 176.280 176.600 0.039 0.000 1.021 256 E CA -0.588 55.842 56.400 0.050 0.000 0.887 256 E CB 0.811 30.529 29.700 0.030 0.000 0.997 256 E HN 0.275 nan 8.360 nan 0.000 0.429 257 D N 2.232 122.655 120.400 0.038 0.000 2.362 257 D HA -0.033 4.607 4.640 0.001 0.000 0.238 257 D C -0.530 175.768 176.300 -0.005 0.000 1.212 257 D CA -0.398 53.617 54.000 0.024 0.000 0.902 257 D CB 1.276 42.100 40.800 0.040 0.000 1.180 257 D HN 0.359 nan 8.370 nan 0.000 0.445 258 V N 2.295 122.195 119.914 -0.023 0.000 2.843 258 V HA 0.088 4.209 4.120 0.001 0.000 0.305 258 V C -0.036 176.037 176.094 -0.035 0.000 1.065 258 V CA -0.280 61.996 62.300 -0.040 0.000 1.116 258 V CB 0.800 32.565 31.823 -0.096 0.000 0.968 258 V HN 0.586 nan 8.190 nan 0.000 0.487 259 N N 4.943 123.623 118.700 -0.033 0.000 2.485 259 N HA 0.320 5.060 4.740 0.001 0.000 0.243 259 N C 0.417 175.927 175.510 -0.000 0.000 0.987 259 N CA -0.626 52.393 53.050 -0.053 0.000 0.940 259 N CB 0.893 39.341 38.487 -0.065 0.000 1.122 259 N HN 0.812 nan 8.380 nan 0.000 0.509 260 L N 3.258 124.495 121.223 0.023 0.000 2.591 260 L HA 0.245 4.585 4.340 0.001 0.000 0.228 260 L C 1.521 178.454 176.870 0.105 0.000 1.133 260 L CA 0.244 55.144 54.840 0.101 0.000 0.880 260 L CB -0.659 41.480 42.059 0.134 0.000 1.033 260 L HN 0.836 nan 8.230 nan 0.000 0.450 261 G N 0.848 109.673 108.800 0.043 0.000 2.564 261 G HA2 -0.299 3.661 3.960 0.001 0.000 0.273 261 G HA3 -0.299 3.661 3.960 0.001 0.000 0.273 261 G C -0.068 174.902 174.900 0.117 0.000 1.242 261 G CA 0.044 45.174 45.100 0.051 0.000 0.951 261 G HN 0.575 nan 8.290 nan 0.000 0.564 262 S N -2.193 113.612 115.700 0.174 0.000 2.672 262 S HA 0.955 5.425 4.470 0.001 0.000 0.271 262 S C 0.622 175.415 174.600 0.321 0.000 1.171 262 S CA 0.651 58.992 58.200 0.235 0.000 0.817 262 S CB 1.311 64.603 63.200 0.154 0.000 1.150 262 S HN 3.261 nan 8.310 nan 0.000 0.478 263 G N 0.071 109.068 108.800 0.328 0.000 2.526 263 G HA2 0.359 4.319 3.960 0.001 0.000 0.250 263 G HA3 0.359 4.319 3.960 0.001 0.000 0.250 263 G C -0.231 174.700 174.900 0.053 0.000 1.289 263 G CA 0.337 45.592 45.100 0.258 0.000 0.947 263 G HN 2.337 nan 8.290 nan 0.000 0.517 264 T N -2.220 112.263 114.554 -0.119 0.000 2.887 264 T HA 0.872 5.222 4.350 0.001 0.000 0.292 264 T C -0.272 174.181 174.700 -0.411 0.000 1.087 264 T CA -0.013 61.818 62.100 -0.448 0.000 1.009 264 T CB 2.206 70.819 68.868 -0.426 0.000 1.203 264 T HN 1.634 nan 8.240 nan 0.000 0.518 265 R N -0.108 120.102 120.500 -0.484 0.000 2.651 265 R HA 0.771 5.111 4.340 0.001 0.000 0.278 265 R C -1.308 174.847 176.300 -0.243 0.000 1.010 265 R CA -1.283 54.617 56.100 -0.334 0.000 0.896 265 R CB 1.850 31.892 30.300 -0.431 0.000 1.211 265 R HN 0.792 nan 8.270 nan 0.000 0.456 266 A N 2.888 125.620 122.820 -0.147 0.000 2.444 266 A HA 0.539 4.860 4.320 0.001 0.000 0.332 266 A C 0.132 177.661 177.584 -0.092 0.000 1.430 266 A CA -0.474 51.495 52.037 -0.113 0.000 0.975 266 A CB 0.047 19.002 19.000 -0.076 0.000 1.147 266 A HN 0.679 nan 8.150 nan 0.000 0.524 267 V N 0.000 119.853 119.914 -0.101 0.000 2.409 267 V HA 0.000 4.120 4.120 0.001 0.000 0.244 267 V CA 0.000 62.253 62.300 -0.079 0.000 1.235 267 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556