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 3kzs_1_A DATA FIRST_RESID 27 DATA SEQUENCE QKTYIPWSNG KLVVSEEGRY LKHENGTPFF WLGETGWLLP ERLNRDEAEY DATA SEQUENCE YLEQCKRRGY NVIQVQTLNN VPSXNIYGQY SXTDGYNFKN INQKGVYGYW DATA SEQUENCE DHXDYIIRTA AKKGLYIGXV CIWGSPVSHG EXNVDQAKAY GKFLAERYKD DATA SEQUENCE EPNIIWFIGG DIRGDVKTAE WEALATSIKA IDKNHLXTFH PRGRTTSATW DATA SEQUENCE FNNAPWLDFN XFQSGHRRYG QRFGDGDYPI EENTEEDNWR FVERSXAXKP DATA SEQUENCE XKPVIDGEPI YEEIPHGLHD ENELLWKDYD VRRYAYWSVF AGSFGHTYGH DATA SEQUENCE NSIXQFIKPG VGGAYGAKKP WYDALNDPGY NQXKYLKNLX LTFPFFERVP DATA SEQUENCE DQSVIAGQNG ERYDRAIATR GNDYLXVYNY TGRPXEVDFS KISGAKKNAW DATA SEQUENCE WYTTKDGKLE YIGEFDNGVH KFQHDSGYSS GNDHVLIVVD SSKDYVKKDC DATA SEQUENCE YQIDTHE 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 27 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 27 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 28 K N 1.195 121.584 120.400 -0.018 0.000 2.401 28 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 28 K C -0.484 176.104 176.600 -0.021 0.000 1.018 28 K CA 0.035 56.308 56.287 -0.024 0.000 0.981 28 K CB 0.885 33.368 32.500 -0.028 0.000 0.933 28 K HN 0.570 nan 8.250 nan 0.000 0.477 29 T N 2.768 117.301 114.554 -0.035 0.000 2.916 29 T HA 0.049 4.399 4.350 -0.000 0.000 0.303 29 T C -0.076 174.596 174.700 -0.047 0.000 1.025 29 T CA -0.050 62.028 62.100 -0.036 0.000 1.142 29 T CB -0.070 68.760 68.868 -0.063 0.000 0.947 29 T HN 0.507 nan 8.240 nan 0.000 0.544 30 Y N 4.578 124.790 120.300 -0.146 0.000 2.465 30 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 30 Y C -0.335 175.384 175.900 -0.302 0.000 1.102 30 Y CA -1.015 56.973 58.100 -0.186 0.000 1.358 30 Y CB 0.167 38.542 38.460 -0.141 0.000 1.213 30 Y HN 0.379 nan 8.280 nan 0.000 0.525 31 I N 10.329 130.251 120.570 -1.080 0.000 2.405 31 I HA 0.198 4.368 4.170 -0.000 0.000 0.280 31 I C -1.886 173.278 176.117 -1.587 0.000 1.027 31 I CA -2.494 58.008 61.300 -1.329 0.000 1.161 31 I CB 1.108 38.473 38.000 -1.058 0.000 1.300 31 I HN 0.540 nan 8.210 nan 0.000 0.463 32 P HA -0.167 nan 4.420 nan 0.000 0.216 32 P C 1.332 178.266 177.300 -0.611 0.000 1.157 32 P CA 1.901 64.570 63.100 -0.718 0.000 0.880 32 P CB -0.025 31.785 31.700 0.183 0.000 0.791 33 W N -0.395 120.759 121.300 -0.243 0.000 2.961 33 W HA 0.115 4.775 4.660 -0.000 0.000 0.240 33 W C 1.603 178.026 176.519 -0.159 0.000 1.305 33 W CA 0.630 57.910 57.345 -0.108 0.000 1.465 33 W CB -2.010 27.410 29.460 -0.067 0.000 1.135 33 W HN -0.052 nan 8.180 nan 0.000 0.688 34 S N 0.311 115.781 115.700 -0.384 0.000 2.474 34 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 34 S C 1.422 175.933 174.600 -0.147 0.000 0.997 34 S CA 1.032 59.092 58.200 -0.234 0.000 0.949 34 S CB -0.689 62.319 63.200 -0.320 0.000 0.766 34 S HN 0.360 nan 8.310 nan 0.000 0.517 35 N N 1.982 120.545 118.700 -0.228 0.000 2.398 35 N HA 0.286 5.026 4.740 -0.000 0.000 0.188 35 N C 0.955 176.484 175.510 0.031 0.000 1.122 35 N CA 0.876 53.843 53.050 -0.139 0.000 0.866 35 N CB 0.445 38.744 38.487 -0.312 0.000 0.970 35 N HN 0.691 nan 8.380 nan 0.000 0.462 36 G N 1.196 110.054 108.800 0.097 0.000 2.541 36 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 36 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 36 G C -0.728 174.362 174.900 0.318 0.000 1.286 36 G CA -0.685 44.524 45.100 0.182 0.000 0.894 36 G HN 0.335 nan 8.290 nan 0.000 0.575 37 K N -0.389 120.137 120.400 0.210 0.000 2.180 37 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 37 K C 0.466 177.135 176.600 0.115 0.000 1.014 37 K CA -0.778 55.618 56.287 0.182 0.000 0.913 37 K CB 0.937 33.480 32.500 0.072 0.000 1.008 37 K HN 0.504 nan 8.250 nan 0.000 0.490 38 L N 1.541 122.763 121.223 -0.001 0.000 2.426 38 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 38 L C -0.450 176.384 176.870 -0.059 0.000 1.169 38 L CA -0.539 54.198 54.840 -0.172 0.000 0.836 38 L CB 1.013 42.870 42.059 -0.336 0.000 1.112 38 L HN 0.443 nan 8.230 nan 0.000 0.465 39 V N 2.631 122.512 119.914 -0.055 0.000 3.012 39 V HA 0.273 4.393 4.120 -0.000 0.000 0.307 39 V C -0.204 175.886 176.094 -0.007 0.000 1.166 39 V CA -0.830 61.466 62.300 -0.006 0.000 0.974 39 V CB 2.243 34.072 31.823 0.009 0.000 1.040 39 V HN 0.357 nan 8.190 nan 0.000 0.428 40 V N 2.411 122.328 119.914 0.005 0.000 2.521 40 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 40 V C 0.956 177.058 176.094 0.014 0.000 1.034 40 V CA 0.451 62.750 62.300 -0.002 0.000 1.045 40 V CB 1.378 33.204 31.823 0.005 0.000 0.974 40 V HN 0.997 nan 8.190 nan 0.000 0.480 41 S N 3.149 118.882 115.700 0.056 0.000 2.576 41 S HA 0.029 4.499 4.470 -0.000 0.000 0.272 41 S C 1.494 176.096 174.600 0.004 0.000 1.352 41 S CA 0.123 58.336 58.200 0.022 0.000 1.021 41 S CB 0.556 63.845 63.200 0.148 0.000 0.887 41 S HN 0.938 nan 8.310 nan 0.000 0.542 42 E N 1.923 122.102 120.200 -0.036 0.000 2.160 42 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 42 E C 1.323 177.928 176.600 0.008 0.000 0.991 42 E CA 1.308 57.699 56.400 -0.017 0.000 0.810 42 E CB -0.314 29.369 29.700 -0.029 0.000 0.742 42 E HN 0.789 nan 8.360 nan 0.000 0.466 43 E N 1.606 121.829 120.200 0.038 0.000 2.482 43 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 43 E C 1.366 177.963 176.600 -0.005 0.000 1.047 43 E CA 0.884 57.307 56.400 0.039 0.000 0.869 43 E CB -0.311 29.447 29.700 0.097 0.000 0.836 43 E HN 0.409 nan 8.360 nan 0.000 0.520 44 G N 1.501 110.293 108.800 -0.013 0.000 2.160 44 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 44 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 44 G C 0.998 175.831 174.900 -0.112 0.000 1.008 44 G CA 0.578 45.652 45.100 -0.043 0.000 0.724 44 G HN 0.426 nan 8.290 nan 0.000 0.514 45 R N -1.977 118.389 120.500 -0.224 0.000 2.310 45 R HA 0.330 4.670 4.340 -0.000 0.000 0.199 45 R C 0.268 176.139 176.300 -0.714 0.000 0.891 45 R CA 0.579 56.338 56.100 -0.568 0.000 1.060 45 R CB 0.532 30.244 30.300 -0.979 0.000 1.188 45 R HN 0.422 nan 8.270 nan 0.000 0.607 46 Y N 0.075 120.475 120.300 0.166 0.000 2.633 46 Y HA 0.484 5.034 4.550 -0.000 0.000 0.339 46 Y C -0.141 175.825 175.900 0.111 0.000 1.045 46 Y CA -1.202 57.026 58.100 0.213 0.000 1.098 46 Y CB 1.116 39.843 38.460 0.446 0.000 1.296 46 Y HN -0.235 nan 8.280 nan 0.000 0.494 47 L N 2.254 123.625 121.223 0.247 0.000 2.322 47 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 47 L C -0.444 176.636 176.870 0.350 0.000 1.036 47 L CA -0.803 54.105 54.840 0.114 0.000 0.807 47 L CB 1.660 43.672 42.059 -0.079 0.000 1.226 47 L HN 0.717 nan 8.230 nan 0.000 0.433 48 K N 0.670 121.201 120.400 0.217 0.000 2.466 48 K HA 0.555 4.875 4.320 -0.000 0.000 0.260 48 K C -0.997 175.602 176.600 -0.003 0.000 1.011 48 K CA -1.021 55.413 56.287 0.243 0.000 0.871 48 K CB 1.895 34.554 32.500 0.265 0.000 1.404 48 K HN 0.376 nan 8.250 nan 0.000 0.450 49 H N 0.738 119.918 119.070 0.183 0.000 2.488 49 H HA 0.097 4.652 4.556 -0.000 0.000 0.347 49 H C 0.372 175.752 175.328 0.087 0.000 1.174 49 H CA -0.259 55.863 56.048 0.123 0.000 1.307 49 H CB 1.671 31.520 29.762 0.144 0.000 1.517 49 H HN 0.767 nan 8.280 nan 0.000 0.554 50 E N 0.776 121.092 120.200 0.194 0.000 2.209 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 50 E C 1.026 177.683 176.600 0.095 0.000 0.993 50 E CA 1.062 57.527 56.400 0.108 0.000 0.819 50 E CB 0.091 29.842 29.700 0.086 0.000 0.745 50 E HN 0.498 nan 8.360 nan 0.000 0.477 51 N N -0.359 118.417 118.700 0.125 0.000 2.434 51 N HA -0.008 4.732 4.740 -0.000 0.000 0.196 51 N C 1.062 176.629 175.510 0.096 0.000 1.183 51 N CA 0.938 54.043 53.050 0.091 0.000 0.849 51 N CB 0.562 39.095 38.487 0.076 0.000 0.992 51 N HN 0.166 nan 8.380 nan 0.000 0.460 52 G N -1.270 107.595 108.800 0.109 0.000 2.217 52 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 52 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 52 G C 0.102 175.144 174.900 0.236 0.000 0.990 52 G CA 0.346 45.498 45.100 0.086 0.000 0.627 52 G HN 0.470 nan 8.290 nan 0.000 0.522 53 T N 4.097 118.810 114.554 0.265 0.000 2.902 53 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 53 T C -1.972 172.957 174.700 0.380 0.000 1.012 53 T CA -0.006 62.271 62.100 0.295 0.000 1.151 53 T CB 1.358 70.377 68.868 0.252 0.000 0.946 53 T HN 0.181 nan 8.240 nan 0.000 0.542 54 P HA 0.194 nan 4.420 nan 0.000 0.269 54 P C -0.886 176.398 177.300 -0.026 0.000 1.209 54 P CA -0.353 62.587 63.100 -0.267 0.000 0.776 54 P CB 0.282 31.203 31.700 -1.298 0.000 0.876 55 F N 4.163 124.027 119.950 -0.143 0.000 2.434 55 F HA 0.435 4.962 4.527 -0.000 0.000 0.367 55 F C -1.234 174.665 175.800 0.165 0.000 1.093 55 F CA -1.336 56.689 58.000 0.043 0.000 1.085 55 F CB 0.141 39.106 39.000 -0.058 0.000 1.322 55 F HN 0.083 nan 8.300 nan 0.000 0.452 56 F N 7.492 127.205 119.950 -0.396 0.000 2.405 56 F HA 0.209 4.736 4.527 -0.000 0.000 0.358 56 F C -0.296 175.277 175.800 -0.379 0.000 1.151 56 F CA -0.713 57.205 58.000 -0.137 0.000 1.161 56 F CB 0.188 39.187 39.000 -0.003 0.000 1.245 56 F HN 0.542 nan 8.300 nan 0.000 0.545 57 W N 9.326 130.093 121.300 -0.888 0.000 2.469 57 W HA 0.265 4.925 4.660 -0.000 0.000 0.321 57 W C -1.844 174.369 176.519 -0.510 0.000 1.415 57 W CA -0.766 56.205 57.345 -0.623 0.000 1.308 57 W CB 0.743 30.130 29.460 -0.121 0.000 1.368 57 W HN 0.456 nan 8.180 nan 0.000 0.546 58 L N 7.779 129.037 121.223 0.059 0.000 2.366 58 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 58 L C 0.292 177.328 176.870 0.276 0.000 1.010 58 L CA -0.154 54.813 54.840 0.211 0.000 0.879 58 L CB 0.934 43.052 42.059 0.098 0.000 1.228 58 L HN 0.471 nan 8.230 nan 0.000 0.439 59 G N 2.519 111.567 108.800 0.414 0.000 2.400 59 G HA2 0.492 4.452 3.960 -0.000 0.000 0.301 59 G HA3 0.492 4.452 3.960 -0.000 0.000 0.301 59 G C -0.946 174.129 174.900 0.291 0.000 1.154 59 G CA -0.290 44.992 45.100 0.303 0.000 0.852 59 G HN 0.430 nan 8.290 nan 0.000 0.511 60 E N 0.035 120.248 120.200 0.021 0.000 2.227 60 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 60 E C -0.735 175.737 176.600 -0.213 0.000 0.907 60 E CA -0.525 55.756 56.400 -0.199 0.000 0.786 60 E CB 1.978 31.362 29.700 -0.526 0.000 1.191 60 E HN 0.283 nan 8.360 nan 0.000 0.411 61 T N 1.676 116.029 114.554 -0.335 0.000 2.832 61 T HA 0.456 4.806 4.350 -0.000 0.000 0.313 61 T C 0.279 174.600 174.700 -0.631 0.000 1.035 61 T CA -0.518 61.166 62.100 -0.692 0.000 0.950 61 T CB 0.644 68.926 68.868 -0.976 0.000 0.984 61 T HN 0.432 nan 8.240 nan 0.000 0.486 62 G N 1.261 109.796 108.800 -0.442 0.000 4.873 62 G HA2 0.270 4.230 3.960 -0.000 0.000 0.314 62 G HA3 0.270 4.230 3.960 -0.000 0.000 0.314 62 G C 0.726 175.604 174.900 -0.037 0.000 1.426 62 G CA -0.790 44.177 45.100 -0.221 0.000 1.136 62 G HN 0.869 nan 8.290 nan 0.000 0.589 63 W N 0.223 121.433 121.300 -0.149 0.000 2.302 63 W HA -0.136 4.524 4.660 -0.000 0.000 0.320 63 W C 1.753 178.201 176.519 -0.119 0.000 1.241 63 W CA 0.346 57.583 57.345 -0.181 0.000 1.264 63 W CB 0.042 29.319 29.460 -0.306 0.000 1.154 63 W HN 0.231 nan 8.180 nan 0.000 0.483 64 L N 0.928 122.286 121.223 0.225 0.000 2.728 64 L HA 0.041 4.380 4.340 -0.000 0.000 0.235 64 L C 1.851 178.701 176.870 -0.033 0.000 1.197 64 L CA -0.572 54.339 54.840 0.118 0.000 0.992 64 L CB -0.530 41.591 42.059 0.103 0.000 1.263 64 L HN 0.084 nan 8.230 nan 0.000 0.484 65 L N 1.954 123.113 121.223 -0.105 0.000 2.012 65 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 65 L C -0.590 176.052 176.870 -0.381 0.000 1.073 65 L CA 2.322 56.822 54.840 -0.567 0.000 0.748 65 L CB -1.238 40.593 42.059 -0.380 0.000 0.891 65 L HN 0.124 nan 8.230 nan 0.000 0.431 66 P HA -0.060 nan 4.420 nan 0.000 0.222 66 P C 1.026 178.201 177.300 -0.209 0.000 1.153 66 P CA 1.189 64.147 63.100 -0.237 0.000 0.798 66 P CB 0.139 31.711 31.700 -0.214 0.000 0.796 67 E N -1.200 118.920 120.200 -0.132 0.000 2.276 67 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 67 E C 1.841 178.367 176.600 -0.123 0.000 0.983 67 E CA 0.682 57.039 56.400 -0.072 0.000 0.861 67 E CB -0.080 29.615 29.700 -0.007 0.000 0.817 67 E HN 0.154 nan 8.360 nan 0.000 0.485 68 R N -0.577 119.805 120.500 -0.196 0.000 2.394 68 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 68 R C -0.028 176.095 176.300 -0.296 0.000 0.887 68 R CA -0.011 55.960 56.100 -0.215 0.000 1.034 68 R CB 0.752 30.961 30.300 -0.151 0.000 1.179 68 R HN 0.051 nan 8.270 nan 0.000 0.561 69 L N 2.461 123.453 121.223 -0.385 0.000 2.325 69 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 69 L C -0.213 176.591 176.870 -0.110 0.000 1.023 69 L CA -1.102 53.539 54.840 -0.331 0.000 0.811 69 L CB 1.363 43.077 42.059 -0.575 0.000 1.249 69 L HN 0.111 nan 8.230 nan 0.000 0.431 70 N N 1.450 120.082 118.700 -0.114 0.000 2.418 70 N HA 0.241 4.981 4.740 -0.000 0.000 0.283 70 N C 0.666 176.312 175.510 0.225 0.000 1.267 70 N CA -0.512 52.486 53.050 -0.086 0.000 0.975 70 N CB 0.496 38.834 38.487 -0.248 0.000 1.167 70 N HN 0.362 nan 8.380 nan 0.000 0.581 71 R N -1.002 119.667 120.500 0.282 0.000 2.083 71 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 71 R C 0.787 177.224 176.300 0.228 0.000 1.137 71 R CA 1.835 58.036 56.100 0.169 0.000 0.951 71 R CB -0.395 29.751 30.300 -0.257 0.000 0.851 71 R HN 0.619 nan 8.270 nan 0.000 0.434 72 D N 0.368 120.857 120.400 0.147 0.000 2.117 72 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 72 D C 1.766 178.204 176.300 0.229 0.000 0.982 72 D CA 1.160 55.255 54.000 0.159 0.000 0.828 72 D CB -0.108 40.739 40.800 0.079 0.000 0.967 72 D HN 0.340 nan 8.370 nan 0.000 0.464 73 E N 0.790 121.122 120.200 0.220 0.000 2.077 73 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 73 E C 2.119 178.902 176.600 0.304 0.000 0.989 73 E CA 0.966 57.568 56.400 0.337 0.000 0.800 73 E CB -0.034 29.821 29.700 0.259 0.000 0.746 73 E HN 0.172 nan 8.360 nan 0.000 0.452 74 A N 1.676 124.600 122.820 0.174 0.000 1.902 74 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 74 A C 2.174 179.886 177.584 0.214 0.000 1.181 74 A CA 1.423 53.535 52.037 0.125 0.000 0.623 74 A CB -0.394 18.686 19.000 0.133 0.000 0.818 74 A HN 0.142 nan 8.150 nan 0.000 0.443 75 E N -0.981 119.382 120.200 0.271 0.000 2.077 75 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 75 E C 1.823 178.573 176.600 0.251 0.000 0.989 75 E CA 1.690 58.222 56.400 0.220 0.000 0.800 75 E CB -0.418 29.436 29.700 0.256 0.000 0.746 75 E HN 0.685 nan 8.360 nan 0.000 0.452 76 Y N 0.377 120.803 120.300 0.211 0.000 2.163 76 Y HA -0.262 4.287 4.550 -0.000 0.000 0.288 76 Y C 2.275 178.365 175.900 0.317 0.000 1.136 76 Y CA 1.968 60.211 58.100 0.240 0.000 1.147 76 Y CB -0.954 37.669 38.460 0.272 0.000 0.987 76 Y HN 0.137 nan 8.280 nan 0.000 0.509 77 Y N 0.349 120.782 120.300 0.221 0.000 2.128 77 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 77 Y C 2.071 177.990 175.900 0.031 0.000 1.154 77 Y CA 2.124 60.303 58.100 0.132 0.000 1.149 77 Y CB -0.739 37.729 38.460 0.012 0.000 0.976 77 Y HN 0.173 nan 8.280 nan 0.000 0.505 78 L N -0.073 121.086 121.223 -0.106 0.000 2.046 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 78 L C 2.508 179.280 176.870 -0.163 0.000 1.077 78 L CA 1.771 56.485 54.840 -0.211 0.000 0.747 78 L CB -0.636 41.381 42.059 -0.070 0.000 0.896 78 L HN 0.199 nan 8.230 nan 0.000 0.432 79 E N -0.051 120.101 120.200 -0.079 0.000 2.077 79 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 79 E C 2.234 178.779 176.600 -0.093 0.000 0.989 79 E CA 1.305 57.674 56.400 -0.051 0.000 0.800 79 E CB -0.004 29.710 29.700 0.022 0.000 0.746 79 E HN 0.296 nan 8.360 nan 0.000 0.452 80 Q N -0.353 119.342 119.800 -0.174 0.000 2.119 80 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 80 Q C 2.506 178.474 176.000 -0.053 0.000 0.972 80 Q CA 1.382 57.101 55.803 -0.139 0.000 0.847 80 Q CB -0.814 27.782 28.738 -0.238 0.000 0.903 80 Q HN 0.413 nan 8.270 nan 0.000 0.433 81 C N 0.986 120.205 119.300 -0.136 0.000 2.446 81 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 81 C C 2.713 177.716 174.990 0.022 0.000 1.275 81 C CA 0.544 59.526 59.018 -0.062 0.000 1.727 81 C CB -0.685 26.873 27.740 -0.303 0.000 2.010 81 C HN 0.524 nan 8.230 nan 0.000 0.486 82 K N 0.910 121.284 120.400 -0.043 0.000 2.032 82 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 82 K C 2.174 178.750 176.600 -0.040 0.000 1.048 82 K CA 1.467 57.741 56.287 -0.023 0.000 0.927 82 K CB -0.261 32.221 32.500 -0.029 0.000 0.712 82 K HN 0.464 nan 8.250 nan 0.000 0.441 83 R N -0.030 120.441 120.500 -0.048 0.000 2.249 83 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 83 R C 1.565 177.802 176.300 -0.104 0.000 1.121 83 R CA 1.110 57.176 56.100 -0.057 0.000 0.997 83 R CB -0.048 30.230 30.300 -0.036 0.000 0.867 83 R HN 0.181 nan 8.270 nan 0.000 0.465 84 R N -0.900 119.518 120.500 -0.138 0.000 2.468 84 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 84 R C 0.702 176.743 176.300 -0.432 0.000 0.963 84 R CA 0.427 56.362 56.100 -0.276 0.000 1.083 84 R CB 1.252 31.341 30.300 -0.352 0.000 1.200 84 R HN 0.329 nan 8.270 nan 0.000 0.541 85 G N 0.242 108.871 108.800 -0.285 0.000 2.217 85 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 85 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 85 G C -0.123 174.609 174.900 -0.280 0.000 0.990 85 G CA -0.319 44.605 45.100 -0.294 0.000 0.627 85 G HN 0.266 nan 8.290 nan 0.000 0.522 86 Y N 1.521 121.753 120.300 -0.114 0.000 2.597 86 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 86 Y C 1.521 177.409 175.900 -0.021 0.000 1.216 86 Y CA 0.675 58.733 58.100 -0.071 0.000 1.463 86 Y CB 0.646 39.046 38.460 -0.100 0.000 1.303 86 Y HN 0.366 nan 8.280 nan 0.000 0.576 87 N N -0.964 117.828 118.700 0.154 0.000 2.143 87 N HA 0.157 4.897 4.740 -0.000 0.000 0.222 87 N C -1.297 174.353 175.510 0.234 0.000 1.264 87 N CA 0.104 53.284 53.050 0.215 0.000 0.897 87 N CB 0.451 39.113 38.487 0.292 0.000 1.092 87 N HN 0.234 nan 8.380 nan 0.000 0.516 88 V N 1.744 121.674 119.914 0.026 0.000 2.577 88 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 88 V C -1.089 174.949 176.094 -0.095 0.000 1.042 88 V CA -0.760 61.458 62.300 -0.138 0.000 0.872 88 V CB 2.233 33.621 31.823 -0.725 0.000 0.998 88 V HN 0.025 nan 8.190 nan 0.000 0.423 89 I N 4.086 124.606 120.570 -0.083 0.000 2.354 89 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 89 I C 0.206 176.230 176.117 -0.156 0.000 1.007 89 I CA -0.460 60.790 61.300 -0.084 0.000 1.167 89 I CB 1.464 39.453 38.000 -0.019 0.000 1.320 89 I HN 0.699 nan 8.210 nan 0.000 0.458 90 Q N 5.277 124.932 119.800 -0.240 0.000 2.288 90 Q HA 0.537 4.877 4.340 -0.000 0.000 0.258 90 Q C -0.202 175.623 176.000 -0.291 0.000 0.957 90 Q CA -0.353 55.221 55.803 -0.383 0.000 0.919 90 Q CB 2.279 30.703 28.738 -0.523 0.000 1.185 90 Q HN 0.593 nan 8.270 nan 0.000 0.408 91 V N -0.241 119.641 119.914 -0.054 0.000 3.078 91 V HA 0.397 4.517 4.120 -0.000 0.000 0.311 91 V C -1.035 175.250 176.094 0.318 0.000 1.138 91 V CA -1.175 61.217 62.300 0.154 0.000 1.007 91 V CB 2.164 33.998 31.823 0.019 0.000 1.045 91 V HN 0.729 nan 8.190 nan 0.000 0.432 92 Q N 1.556 121.526 119.800 0.283 0.000 2.406 92 Q HA 0.307 4.647 4.340 -0.000 0.000 0.242 92 Q C 0.854 176.956 176.000 0.170 0.000 1.036 92 Q CA -0.112 55.788 55.803 0.161 0.000 0.904 92 Q CB 1.436 30.121 28.738 -0.088 0.000 1.244 92 Q HN 0.945 nan 8.270 nan 0.000 0.478 93 T N 1.950 116.651 114.554 0.245 0.000 2.665 93 T HA -0.109 4.240 4.350 -0.000 0.000 0.268 93 T C 0.647 175.542 174.700 0.326 0.000 1.035 93 T CA 1.202 63.484 62.100 0.304 0.000 1.151 93 T CB 0.108 69.262 68.868 0.477 0.000 0.862 93 T HN 0.383 nan 8.240 nan 0.000 0.438 94 L N 1.793 123.212 121.223 0.327 0.000 2.408 94 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 94 L C 0.468 177.446 176.870 0.180 0.000 0.986 94 L CA -0.862 54.111 54.840 0.223 0.000 0.820 94 L CB 2.008 44.192 42.059 0.208 0.000 1.303 94 L HN 0.066 nan 8.230 nan 0.000 0.411 95 N N 0.684 119.438 118.700 0.090 0.000 2.294 95 N HA 0.075 4.815 4.740 -0.000 0.000 0.186 95 N C -0.153 175.400 175.510 0.072 0.000 1.107 95 N CA -0.116 52.959 53.050 0.042 0.000 0.884 95 N CB 0.388 38.820 38.487 -0.092 0.000 1.030 95 N HN 0.651 nan 8.380 nan 0.000 0.482 96 N N -1.391 117.334 118.700 0.042 0.000 2.774 96 N HA 0.537 5.277 4.740 -0.000 0.000 0.264 96 N C -1.949 173.552 175.510 -0.016 0.000 1.415 96 N CA -0.849 52.212 53.050 0.020 0.000 0.815 96 N CB 2.864 41.346 38.487 -0.007 0.000 1.514 96 N HN -0.252 nan 8.380 nan 0.000 0.523 97 V N 2.011 121.906 119.914 -0.032 0.000 2.357 97 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 97 V C -2.002 174.032 176.094 -0.100 0.000 1.015 97 V CA -1.012 61.236 62.300 -0.088 0.000 0.827 97 V CB 0.758 32.551 31.823 -0.050 0.000 1.018 97 V HN 0.622 nan 8.190 nan 0.000 0.432 98 P HA 0.508 nan 4.420 nan 0.000 0.282 98 P C -0.195 177.052 177.300 -0.089 0.000 1.287 98 P CA -0.287 62.725 63.100 -0.147 0.000 0.792 98 P CB 1.280 32.897 31.700 -0.140 0.000 1.163 102 I N -0.487 119.959 120.570 -0.207 0.000 2.454 102 I HA -0.127 4.042 4.170 -0.000 0.000 0.254 102 I C 0.565 176.470 176.117 -0.353 0.000 1.156 102 I CA 1.164 62.278 61.300 -0.310 0.000 1.433 102 I CB -0.060 37.678 38.000 -0.436 0.000 1.082 102 I HN 0.504 nan 8.210 nan 0.000 0.432 103 Y N 1.089 121.294 120.300 -0.158 0.000 2.546 103 Y HA 0.198 4.748 4.550 -0.000 0.000 0.287 103 Y C 1.724 177.560 175.900 -0.106 0.000 1.158 103 Y CA 0.618 58.644 58.100 -0.124 0.000 1.307 103 Y CB -0.284 38.105 38.460 -0.119 0.000 1.036 103 Y HN 0.320 nan 8.280 nan 0.000 0.532 104 G N 0.210 109.000 108.800 -0.016 0.000 2.171 104 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.238 104 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.238 104 G C -0.232 174.589 174.900 -0.132 0.000 1.039 104 G CA -0.401 44.643 45.100 -0.094 0.000 0.759 104 G HN 0.190 nan 8.290 nan 0.000 0.501 105 Q N -0.745 119.026 119.800 -0.049 0.000 2.245 105 Q HA 0.548 4.887 4.340 -0.000 0.000 0.256 105 Q C -0.263 175.743 176.000 0.012 0.000 0.942 105 Q CA -0.619 55.177 55.803 -0.012 0.000 0.896 105 Q CB 1.251 30.031 28.738 0.070 0.000 1.272 105 Q HN 0.369 nan 8.270 nan 0.000 0.442 106 Y N 0.286 120.605 120.300 0.032 0.000 2.299 106 Y HA 0.098 4.648 4.550 -0.000 0.000 0.326 106 Y C 1.324 177.129 175.900 -0.159 0.000 1.164 106 Y CA -0.112 57.946 58.100 -0.070 0.000 1.234 106 Y CB 0.920 39.331 38.460 -0.081 0.000 1.219 106 Y HN 0.560 nan 8.280 nan 0.000 0.497 110 D N 0.733 120.958 120.400 -0.292 0.000 3.407 110 D HA 0.482 5.122 4.640 -0.000 0.000 0.291 110 D C 1.132 177.243 176.300 -0.315 0.000 1.309 110 D CA 1.045 54.891 54.000 -0.257 0.000 0.747 110 D CB 0.396 41.077 40.800 -0.199 0.000 1.343 110 D HN 0.686 nan 8.370 nan 0.000 0.631 111 G N 1.017 109.608 108.800 -0.347 0.000 2.596 111 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.295 111 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.295 111 G C 0.458 175.007 174.900 -0.584 0.000 1.240 111 G CA 0.414 45.304 45.100 -0.350 0.000 0.985 111 G HN 0.353 nan 8.290 nan 0.000 0.555 112 Y N 2.041 122.105 120.300 -0.393 0.000 2.537 112 Y HA 0.347 4.897 4.550 -0.000 0.000 0.303 112 Y C 1.299 176.890 175.900 -0.515 0.000 1.176 112 Y CA 0.296 58.106 58.100 -0.483 0.000 1.273 112 Y CB 0.087 38.468 38.460 -0.131 0.000 1.110 112 Y HN 0.413 nan 8.280 nan 0.000 0.518 113 N N 0.280 118.713 118.700 -0.444 0.000 2.439 113 N HA 0.090 4.829 4.740 -0.000 0.000 0.249 113 N C -0.478 174.748 175.510 -0.474 0.000 1.003 113 N CA -0.179 52.698 53.050 -0.289 0.000 0.942 113 N CB 0.161 38.549 38.487 -0.165 0.000 1.115 113 N HN 0.088 nan 8.380 nan 0.000 0.505 114 F N 1.423 121.291 119.950 -0.137 0.000 2.695 114 F HA 0.150 4.677 4.527 -0.000 0.000 0.303 114 F C 1.951 177.703 175.800 -0.080 0.000 1.091 114 F CA -0.262 57.603 58.000 -0.226 0.000 1.300 114 F CB 0.332 39.067 39.000 -0.442 0.000 1.071 114 F HN 0.302 nan 8.300 nan 0.000 0.578 115 K N 0.227 120.680 120.400 0.087 0.000 2.074 115 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 115 K C 0.929 177.567 176.600 0.062 0.000 1.048 115 K CA 1.772 58.105 56.287 0.075 0.000 0.926 115 K CB -1.017 31.506 32.500 0.038 0.000 0.713 115 K HN 0.520 nan 8.250 nan 0.000 0.444 116 N N -0.604 118.114 118.700 0.031 0.000 2.328 116 N HA 0.253 4.993 4.740 -0.000 0.000 0.247 116 N C 0.751 176.291 175.510 0.050 0.000 1.165 116 N CA -0.161 52.909 53.050 0.034 0.000 0.873 116 N CB 0.346 38.838 38.487 0.009 0.000 1.125 116 N HN 0.039 nan 8.380 nan 0.000 0.513 117 I N 0.694 121.312 120.570 0.081 0.000 2.226 117 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 117 I C 0.094 176.314 176.117 0.171 0.000 1.100 117 I CA 1.089 62.464 61.300 0.125 0.000 1.374 117 I CB -0.021 38.081 38.000 0.169 0.000 1.057 117 I HN 0.171 nan 8.210 nan 0.000 0.413 118 N N 2.352 121.149 118.700 0.161 0.000 2.520 118 N HA 0.190 4.930 4.740 -0.000 0.000 0.273 118 N C -0.624 174.949 175.510 0.105 0.000 1.155 118 N CA 0.046 53.184 53.050 0.147 0.000 0.967 118 N CB 0.689 39.254 38.487 0.130 0.000 1.092 118 N HN 0.236 nan 8.380 nan 0.000 0.457 119 Q N 0.966 120.827 119.800 0.101 0.000 2.304 119 Q HA 0.211 4.551 4.340 -0.000 0.000 0.270 119 Q C -0.363 175.679 176.000 0.071 0.000 1.035 119 Q CA -0.571 55.277 55.803 0.076 0.000 0.781 119 Q CB 2.671 31.451 28.738 0.071 0.000 1.261 119 Q HN 0.448 nan 8.270 nan 0.000 0.444 120 K N 0.112 120.547 120.400 0.057 0.000 2.489 120 K HA 0.143 4.463 4.320 -0.000 0.000 0.278 120 K C 0.867 177.496 176.600 0.048 0.000 1.000 120 K CA 1.444 57.762 56.287 0.051 0.000 1.012 120 K CB 0.131 32.654 32.500 0.039 0.000 0.903 120 K HN 0.843 nan 8.250 nan 0.000 0.485 121 G N 1.773 110.602 108.800 0.049 0.000 2.168 121 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.263 121 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.263 121 G C -0.280 174.648 174.900 0.047 0.000 0.977 121 G CA 0.309 45.432 45.100 0.039 0.000 0.659 121 G HN 0.479 nan 8.290 nan 0.000 0.533 122 V N 0.176 120.131 119.914 0.069 0.000 2.448 122 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 122 V C -0.265 175.904 176.094 0.125 0.000 1.025 122 V CA -1.126 61.221 62.300 0.079 0.000 0.859 122 V CB 1.771 33.637 31.823 0.071 0.000 0.988 122 V HN 0.292 nan 8.190 nan 0.000 0.431 123 Y N 4.456 124.723 120.300 -0.055 0.000 2.650 123 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 123 Y C 0.784 176.648 175.900 -0.060 0.000 1.078 123 Y CA -0.535 57.512 58.100 -0.090 0.000 1.356 123 Y CB 0.354 38.673 38.460 -0.234 0.000 1.204 123 Y HN 0.731 nan 8.280 nan 0.000 0.508 124 G N 2.977 111.692 108.800 -0.143 0.000 2.588 124 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.281 124 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.281 124 G C 0.265 175.083 174.900 -0.137 0.000 1.236 124 G CA -0.405 44.663 45.100 -0.053 0.000 0.969 124 G HN 0.747 nan 8.290 nan 0.000 0.504 125 Y N -0.773 119.454 120.300 -0.121 0.000 2.114 125 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 125 Y C 2.334 178.060 175.900 -0.290 0.000 1.165 125 Y CA 2.153 60.110 58.100 -0.238 0.000 1.148 125 Y CB -0.106 38.163 38.460 -0.318 0.000 0.972 125 Y HN 0.565 nan 8.280 nan 0.000 0.504 126 W N 0.454 121.953 121.300 0.332 0.000 2.584 126 W HA -0.049 4.611 4.660 -0.000 0.000 0.264 126 W C 2.009 178.620 176.519 0.154 0.000 1.264 126 W CA 0.773 58.316 57.345 0.331 0.000 1.306 126 W CB -0.118 29.628 29.460 0.476 0.000 1.110 126 W HN 0.040 nan 8.180 nan 0.000 0.606 127 D N -1.208 119.285 120.400 0.156 0.000 2.183 127 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 127 D C 0.776 177.042 176.300 -0.056 0.000 0.969 127 D CA 1.200 55.225 54.000 0.041 0.000 0.842 127 D CB -0.296 40.458 40.800 -0.077 0.000 0.957 127 D HN 0.160 nan 8.370 nan 0.000 0.484 131 Y N 2.594 122.920 120.300 0.043 0.000 2.181 131 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 131 Y C 2.099 177.960 175.900 -0.064 0.000 1.146 131 Y CA 1.855 59.974 58.100 0.033 0.000 1.164 131 Y CB -0.360 38.181 38.460 0.135 0.000 0.982 131 Y HN -0.008 nan 8.280 nan 0.000 0.515 132 I N -0.115 120.334 120.570 -0.202 0.000 2.163 132 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 132 I C 2.336 178.285 176.117 -0.279 0.000 1.085 132 I CA 1.768 62.891 61.300 -0.295 0.000 1.347 132 I CB -0.434 37.408 38.000 -0.263 0.000 1.044 132 I HN 0.256 nan 8.210 nan 0.000 0.408 133 I N 0.307 120.742 120.570 -0.226 0.000 2.179 133 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 133 I C 2.664 178.656 176.117 -0.207 0.000 1.088 133 I CA 1.475 62.636 61.300 -0.231 0.000 1.357 133 I CB -0.340 37.507 38.000 -0.254 0.000 1.051 133 I HN 0.132 nan 8.210 nan 0.000 0.409 134 R N -0.199 120.193 120.500 -0.180 0.000 2.148 134 R HA -0.070 4.269 4.340 -0.000 0.000 0.223 134 R C 2.237 178.424 176.300 -0.189 0.000 1.088 134 R CA 1.561 57.575 56.100 -0.144 0.000 0.985 134 R CB -0.366 29.890 30.300 -0.073 0.000 0.880 134 R HN 0.317 nan 8.270 nan 0.000 0.451 135 T N 0.607 114.955 114.554 -0.344 0.000 2.857 135 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 135 T C 1.922 176.518 174.700 -0.173 0.000 1.048 135 T CA 1.211 63.113 62.100 -0.330 0.000 1.139 135 T CB -0.106 68.413 68.868 -0.582 0.000 0.874 135 T HN 0.330 nan 8.240 nan 0.000 0.455 136 A N 1.486 124.207 122.820 -0.166 0.000 1.933 136 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 136 A C 2.621 180.202 177.584 -0.005 0.000 1.175 136 A CA 1.715 53.698 52.037 -0.090 0.000 0.628 136 A CB -1.012 17.920 19.000 -0.114 0.000 0.814 136 A HN 0.493 nan 8.150 nan 0.000 0.444 137 A N 0.028 122.841 122.820 -0.013 0.000 1.902 137 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 137 A C 2.063 179.757 177.584 0.184 0.000 1.181 137 A CA 1.776 53.912 52.037 0.164 0.000 0.623 137 A CB -0.442 18.571 19.000 0.021 0.000 0.818 137 A HN 0.537 nan 8.150 nan 0.000 0.443 138 K N -0.284 120.142 120.400 0.043 0.000 2.280 138 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 138 K C 1.231 177.818 176.600 -0.021 0.000 1.047 138 K CA 1.364 57.655 56.287 0.006 0.000 0.942 138 K CB -0.078 32.412 32.500 -0.017 0.000 0.739 138 K HN 0.419 nan 8.250 nan 0.000 0.457 139 K N -0.457 119.934 120.400 -0.015 0.000 2.387 139 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 139 K C 0.479 177.048 176.600 -0.052 0.000 1.022 139 K CA 0.364 56.632 56.287 -0.032 0.000 1.128 139 K CB 1.026 33.510 32.500 -0.027 0.000 0.853 139 K HN 0.244 nan 8.250 nan 0.000 0.523 140 G N 2.018 110.763 108.800 -0.091 0.000 2.198 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 140 G C -0.195 174.690 174.900 -0.025 0.000 1.042 140 G CA -0.024 44.898 45.100 -0.297 0.000 0.791 140 G HN 0.179 nan 8.290 nan 0.000 0.502 141 L N -0.618 120.703 121.223 0.164 0.000 2.329 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 141 L C 0.230 177.161 176.870 0.103 0.000 1.014 141 L CA -1.446 53.488 54.840 0.157 0.000 0.814 141 L CB 1.255 43.348 42.059 0.057 0.000 1.257 141 L HN 0.081 nan 8.230 nan 0.000 0.424 142 Y N 2.720 123.093 120.300 0.122 0.000 2.309 142 Y HA 0.288 4.838 4.550 -0.000 0.000 0.327 142 Y C 0.381 176.183 175.900 -0.162 0.000 1.172 142 Y CA -0.484 57.567 58.100 -0.082 0.000 1.280 142 Y CB 1.103 39.500 38.460 -0.105 0.000 1.234 142 Y HN 0.266 nan 8.280 nan 0.000 0.512 143 I N 3.240 123.751 120.570 -0.098 0.000 2.312 143 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 143 I C 0.799 176.799 176.117 -0.196 0.000 1.008 143 I CA -0.319 60.880 61.300 -0.167 0.000 1.226 143 I CB 0.494 38.350 38.000 -0.239 0.000 1.371 143 I HN 0.728 nan 8.210 nan 0.000 0.468 147 C N 2.952 122.524 119.300 0.453 0.000 2.375 147 C HA -0.077 4.382 4.460 -0.000 0.000 0.274 147 C C 1.054 176.439 174.990 0.658 0.000 1.190 147 C CA 1.517 60.855 59.018 0.533 0.000 1.775 147 C CB -0.435 27.541 27.740 0.395 0.000 2.067 147 C HN 0.764 nan 8.230 nan 0.000 0.463 148 I N -1.698 119.214 120.570 0.569 0.000 2.667 148 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 148 I C -0.692 175.728 176.117 0.505 0.000 1.267 148 I CA -0.635 60.972 61.300 0.512 0.000 1.055 148 I CB 0.548 38.827 38.000 0.464 0.000 1.294 148 I HN 0.494 nan 8.210 nan 0.000 0.429 149 W N 6.715 128.115 121.300 0.167 0.000 2.187 149 W HA 0.073 4.733 4.660 -0.000 0.000 0.348 149 W C 0.953 177.605 176.519 0.220 0.000 1.282 149 W CA 0.914 58.303 57.345 0.073 0.000 1.271 149 W CB 1.107 30.546 29.460 -0.034 0.000 1.170 149 W HN 0.854 nan 8.180 nan 0.000 0.583 150 G N 1.690 110.307 108.800 -0.305 0.000 2.440 150 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 150 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 150 G C 1.572 176.569 174.900 0.161 0.000 1.154 150 G CA 1.207 46.329 45.100 0.036 0.000 0.767 150 G HN 0.561 nan 8.290 nan 0.000 0.552 151 S N 1.758 117.553 115.700 0.158 0.000 2.369 151 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 151 S C 0.298 175.104 174.600 0.343 0.000 1.043 151 S CA 1.860 60.247 58.200 0.312 0.000 1.074 151 S CB -1.032 62.362 63.200 0.324 0.000 0.962 151 S HN 0.405 nan 8.310 nan 0.000 0.433 152 P HA -0.001 nan 4.420 nan 0.000 0.218 152 P C 1.495 178.884 177.300 0.149 0.000 1.149 152 P CA 0.873 64.071 63.100 0.164 0.000 0.817 152 P CB -0.231 31.547 31.700 0.130 0.000 0.785 153 V N 1.239 121.225 119.914 0.120 0.000 2.323 153 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 153 V C 2.816 178.899 176.094 -0.017 0.000 1.041 153 V CA 2.480 64.760 62.300 -0.034 0.000 1.025 153 V CB -1.734 29.943 31.823 -0.243 0.000 0.656 153 V HN 0.266 nan 8.190 nan 0.000 0.451 154 S N -0.243 115.499 115.700 0.071 0.000 2.442 154 S HA -0.222 4.248 4.470 -0.000 0.000 0.236 154 S C 1.562 176.104 174.600 -0.096 0.000 1.007 154 S CA 1.442 59.639 58.200 -0.005 0.000 0.965 154 S CB -0.640 62.563 63.200 0.006 0.000 0.773 154 S HN 0.748 nan 8.310 nan 0.000 0.504 155 H N 1.142 120.221 119.070 0.014 0.000 2.533 155 H HA 0.427 4.982 4.556 -0.000 0.000 0.271 155 H C 1.555 176.878 175.328 -0.008 0.000 1.000 155 H CA 0.141 56.196 56.048 0.011 0.000 1.149 155 H CB -0.087 29.691 29.762 0.027 0.000 1.375 155 H HN 0.555 nan 8.280 nan 0.000 0.582 156 G N 0.240 109.064 108.800 0.039 0.000 2.136 156 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 156 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 156 G C 0.204 175.101 174.900 -0.005 0.000 0.989 156 G CA -0.017 45.078 45.100 -0.010 0.000 0.682 156 G HN 0.319 nan 8.290 nan 0.000 0.522 160 V N 0.226 120.033 119.914 -0.178 0.000 2.392 160 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 160 V C 1.169 177.177 176.094 -0.144 0.000 1.059 160 V CA 2.352 64.562 62.300 -0.151 0.000 1.051 160 V CB -0.784 30.976 31.823 -0.106 0.000 0.658 160 V HN 0.679 nan 8.190 nan 0.000 0.455 161 D N -0.600 119.713 120.400 -0.145 0.000 2.149 161 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 161 D C 2.313 178.512 176.300 -0.168 0.000 0.972 161 D CA 1.046 54.971 54.000 -0.125 0.000 0.835 161 D CB -0.184 40.554 40.800 -0.104 0.000 0.966 161 D HN 0.526 nan 8.370 nan 0.000 0.476 162 Q N 0.469 120.080 119.800 -0.316 0.000 2.167 162 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 162 Q C 2.192 177.975 176.000 -0.362 0.000 0.970 162 Q CA 1.214 56.650 55.803 -0.611 0.000 0.855 162 Q CB -0.049 27.915 28.738 -1.290 0.000 0.911 162 Q HN 0.195 nan 8.270 nan 0.000 0.438 163 A N 1.509 124.186 122.820 -0.238 0.000 1.902 163 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 163 A C 1.886 179.465 177.584 -0.009 0.000 1.181 163 A CA 1.483 53.476 52.037 -0.073 0.000 0.623 163 A CB -0.234 18.684 19.000 -0.136 0.000 0.818 163 A HN 0.173 nan 8.150 nan 0.000 0.443 164 K N -0.234 120.136 120.400 -0.050 0.000 2.025 164 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 164 K C 2.325 178.936 176.600 0.018 0.000 1.049 164 K CA 1.077 57.341 56.287 -0.038 0.000 0.933 164 K CB -0.345 32.126 32.500 -0.048 0.000 0.714 164 K HN 0.413 nan 8.250 nan 0.000 0.438 165 A N 0.825 123.690 122.820 0.075 0.000 1.908 165 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 165 A C 2.102 179.860 177.584 0.290 0.000 1.181 165 A CA 1.489 53.642 52.037 0.193 0.000 0.627 165 A CB -0.728 18.424 19.000 0.255 0.000 0.818 165 A HN 0.423 nan 8.150 nan 0.000 0.445 166 Y N 0.720 121.136 120.300 0.194 0.000 2.220 166 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 166 Y C 2.447 178.318 175.900 -0.048 0.000 1.129 166 Y CA 1.027 59.193 58.100 0.110 0.000 1.161 166 Y CB -0.913 37.742 38.460 0.325 0.000 0.997 166 Y HN 0.205 nan 8.280 nan 0.000 0.522 167 G N 0.164 108.881 108.800 -0.138 0.000 2.418 167 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.217 167 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.217 167 G C 1.772 176.485 174.900 -0.311 0.000 1.158 167 G CA 0.994 45.895 45.100 -0.331 0.000 0.771 167 G HN 0.422 nan 8.290 nan 0.000 0.545 168 K N -0.428 119.868 120.400 -0.172 0.000 2.057 168 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 168 K C 2.153 178.643 176.600 -0.182 0.000 1.049 168 K CA 1.193 57.396 56.287 -0.140 0.000 0.931 168 K CB -0.342 32.128 32.500 -0.051 0.000 0.714 168 K HN 0.261 nan 8.250 nan 0.000 0.440 169 F N 1.612 121.330 119.950 -0.385 0.000 2.102 169 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 169 F C 1.621 177.093 175.800 -0.547 0.000 1.105 169 F CA 1.406 59.073 58.000 -0.555 0.000 1.239 169 F CB -0.288 38.051 39.000 -1.100 0.000 0.991 169 F HN -0.032 nan 8.300 nan 0.000 0.474 170 L N 0.078 120.878 121.223 -0.704 0.000 2.017 170 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 170 L C 2.875 179.563 176.870 -0.303 0.000 1.073 170 L CA 1.293 55.786 54.840 -0.577 0.000 0.745 170 L CB -1.242 40.502 42.059 -0.525 0.000 0.894 170 L HN 0.299 nan 8.230 nan 0.000 0.432 171 A N -0.393 122.230 122.820 -0.329 0.000 1.877 171 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 171 A C 2.173 179.692 177.584 -0.107 0.000 1.186 171 A CA 1.553 53.507 52.037 -0.138 0.000 0.620 171 A CB -0.400 18.487 19.000 -0.190 0.000 0.822 171 A HN 0.367 nan 8.150 nan 0.000 0.443 172 E N -0.678 119.390 120.200 -0.220 0.000 2.150 172 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 172 E C 2.126 178.553 176.600 -0.289 0.000 0.985 172 E CA 0.972 57.251 56.400 -0.202 0.000 0.814 172 E CB -0.252 29.337 29.700 -0.185 0.000 0.752 172 E HN 0.671 nan 8.360 nan 0.000 0.466 173 R N -0.614 119.567 120.500 -0.532 0.000 2.100 173 R HA -0.067 4.273 4.340 -0.000 0.000 0.220 173 R C 1.027 176.940 176.300 -0.645 0.000 1.091 173 R CA 0.888 56.530 56.100 -0.764 0.000 0.986 173 R CB 0.196 29.653 30.300 -1.405 0.000 0.888 173 R HN 0.124 nan 8.270 nan 0.000 0.444 174 Y N 0.223 120.486 120.300 -0.062 0.000 2.500 174 Y HA 0.156 4.705 4.550 -0.000 0.000 0.246 174 Y C 1.441 177.430 175.900 0.149 0.000 1.146 174 Y CA -0.320 57.795 58.100 0.025 0.000 1.230 174 Y CB 0.392 38.878 38.460 0.043 0.000 1.214 174 Y HN 0.031 nan 8.280 nan 0.000 0.526 175 K N -0.324 120.244 120.400 0.281 0.000 2.152 175 K HA -0.165 4.154 4.320 -0.000 0.000 0.206 175 K C 0.210 176.936 176.600 0.209 0.000 1.048 175 K CA 2.097 58.568 56.287 0.306 0.000 0.933 175 K CB -0.096 32.490 32.500 0.142 0.000 0.721 175 K HN 0.108 nan 8.250 nan 0.000 0.447 176 D N 1.042 121.514 120.400 0.120 0.000 2.340 176 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 176 D C -0.342 175.983 176.300 0.042 0.000 1.081 176 D CA 0.230 54.260 54.000 0.049 0.000 0.842 176 D CB 0.324 41.132 40.800 0.013 0.000 0.934 176 D HN 0.241 nan 8.370 nan 0.000 0.511 177 E N 1.551 121.805 120.200 0.090 0.000 2.289 177 E HA 0.090 4.440 4.350 -0.000 0.000 0.278 177 E C -1.437 175.130 176.600 -0.054 0.000 1.032 177 E CA -1.687 54.702 56.400 -0.017 0.000 0.854 177 E CB 1.711 31.398 29.700 -0.022 0.000 1.046 177 E HN 0.048 nan 8.360 nan 0.000 0.409 178 P HA -0.101 nan 4.420 nan 0.000 0.220 178 P C 0.325 177.203 177.300 -0.703 0.000 1.152 178 P CA 0.890 63.684 63.100 -0.511 0.000 0.812 178 P CB 0.251 31.357 31.700 -0.990 0.000 0.792 179 N N 1.017 119.137 118.700 -0.966 0.000 3.324 179 N HA 0.130 4.869 4.740 -0.000 0.000 0.302 179 N C -0.577 174.644 175.510 -0.482 0.000 1.360 179 N CA -0.216 52.211 53.050 -1.039 0.000 1.190 179 N CB -0.169 37.518 38.487 -1.335 0.000 1.462 179 N HN 0.054 nan 8.380 nan 0.000 0.532 180 I N 1.105 121.404 120.570 -0.453 0.000 2.545 180 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 180 I C -0.229 175.568 176.117 -0.533 0.000 1.040 180 I CA -0.868 59.989 61.300 -0.738 0.000 1.068 180 I CB 2.108 39.219 38.000 -1.481 0.000 1.251 180 I HN 0.104 nan 8.210 nan 0.000 0.424 181 I N 4.347 124.706 120.570 -0.353 0.000 2.447 181 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 181 I C -1.024 175.168 176.117 0.126 0.000 1.023 181 I CA -0.530 60.756 61.300 -0.023 0.000 1.083 181 I CB 1.660 39.812 38.000 0.252 0.000 1.245 181 I HN 0.448 nan 8.210 nan 0.000 0.434 182 W N 5.782 127.278 121.300 0.326 0.000 2.287 182 W HA 0.391 5.051 4.660 -0.000 0.000 0.313 182 W C -0.613 176.182 176.519 0.461 0.000 1.267 182 W CA -0.372 57.167 57.345 0.323 0.000 1.201 182 W CB 0.616 30.183 29.460 0.179 0.000 1.196 182 W HN 0.216 nan 8.180 nan 0.000 0.536 183 F N 4.849 125.043 119.950 0.405 0.000 2.382 183 F HA 0.338 4.865 4.527 -0.000 0.000 0.361 183 F C 0.308 176.191 175.800 0.139 0.000 1.109 183 F CA -1.295 56.864 58.000 0.265 0.000 1.031 183 F CB 0.083 39.254 39.000 0.285 0.000 1.234 183 F HN -0.004 nan 8.300 nan 0.000 0.445 184 I N 2.056 122.726 120.570 0.166 0.000 2.823 184 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 184 I C 1.105 176.871 176.117 -0.585 0.000 1.091 184 I CA 0.126 61.393 61.300 -0.055 0.000 1.365 184 I CB 0.366 38.334 38.000 -0.054 0.000 1.427 184 I HN 0.728 nan 8.210 nan 0.000 0.583 185 G N 3.381 111.435 108.800 -1.243 0.000 2.498 185 G HA2 0.184 4.144 3.960 -0.000 0.000 0.245 185 G HA3 0.184 4.144 3.960 -0.000 0.000 0.245 185 G C 0.154 174.440 174.900 -1.023 0.000 1.204 185 G CA 0.147 44.041 45.100 -2.010 0.000 0.933 185 G HN 1.867 nan 8.290 nan 0.000 0.574 186 G N -1.178 107.072 108.800 -0.917 0.000 2.244 186 G HA2 0.517 4.477 3.960 -0.000 0.000 0.236 186 G HA3 0.517 4.477 3.960 -0.000 0.000 0.236 186 G C -0.119 173.960 174.900 -1.369 0.000 1.632 186 G CA 1.117 45.609 45.100 -1.013 0.000 1.231 186 G HN 2.574 nan 8.290 nan 0.000 0.635 187 D N -0.775 119.254 120.400 -0.618 0.000 2.746 187 D HA -0.177 4.463 4.640 -0.000 0.000 0.241 187 D C 0.069 176.165 176.300 -0.341 0.000 1.140 187 D CA 2.044 55.797 54.000 -0.413 0.000 0.707 187 D CB -1.117 39.456 40.800 -0.378 0.000 1.034 187 D HN 1.428 nan 8.370 nan 0.000 0.423 188 I N -0.009 120.391 120.570 -0.284 0.000 2.775 188 I HA 0.343 4.512 4.170 -0.000 0.000 0.295 188 I C -0.285 175.800 176.117 -0.055 0.000 1.287 188 I CA -1.053 60.172 61.300 -0.126 0.000 1.029 188 I CB 1.209 39.177 38.000 -0.053 0.000 1.282 188 I HN -0.076 nan 8.210 nan 0.000 0.426 189 R N 3.617 124.060 120.500 -0.095 0.000 2.643 189 R HA 0.195 4.535 4.340 -0.000 0.000 0.270 189 R C 1.157 177.019 176.300 -0.730 0.000 1.061 189 R CA 0.648 56.482 56.100 -0.442 0.000 1.107 189 R CB 0.617 30.754 30.300 -0.271 0.000 0.999 189 R HN 0.878 nan 8.270 nan 0.000 0.460 190 G N 1.490 109.113 108.800 -1.962 0.000 2.509 190 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 190 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 190 G C 0.583 174.828 174.900 -1.093 0.000 1.124 190 G CA 0.626 44.778 45.100 -1.579 0.000 0.776 190 G HN 0.747 nan 8.290 nan 0.000 0.547 191 D N -0.242 119.477 120.400 -1.135 0.000 2.325 191 D HA 0.105 4.745 4.640 -0.000 0.000 0.225 191 D C 0.345 176.553 176.300 -0.153 0.000 1.096 191 D CA -0.269 53.490 54.000 -0.402 0.000 0.844 191 D CB 0.170 40.883 40.800 -0.146 0.000 0.925 191 D HN 0.086 nan 8.370 nan 0.000 0.513 192 V N 1.343 121.194 119.914 -0.106 0.000 2.357 192 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 192 V C 0.187 176.372 176.094 0.151 0.000 1.018 192 V CA -1.026 61.291 62.300 0.028 0.000 0.841 192 V CB 1.362 33.209 31.823 0.040 0.000 0.991 192 V HN 0.058 nan 8.190 nan 0.000 0.437 193 K N 2.374 122.798 120.400 0.039 0.000 3.096 193 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 193 K C 1.336 177.931 176.600 -0.007 0.000 1.043 193 K CA 0.954 57.196 56.287 -0.075 0.000 0.758 193 K CB -1.970 30.380 32.500 -0.251 0.000 1.260 193 K HN 0.902 nan 8.250 nan 0.000 0.481 194 T N -0.095 114.537 114.554 0.130 0.000 2.684 194 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 194 T C 1.933 176.733 174.700 0.166 0.000 1.036 194 T CA 1.861 64.111 62.100 0.250 0.000 1.148 194 T CB -0.081 68.886 68.868 0.166 0.000 0.863 194 T HN 0.574 nan 8.240 nan 0.000 0.436 195 A N 1.432 124.283 122.820 0.052 0.000 1.940 195 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 195 A C 2.223 179.774 177.584 -0.056 0.000 1.176 195 A CA 1.847 53.890 52.037 0.010 0.000 0.631 195 A CB -0.561 18.428 19.000 -0.019 0.000 0.814 195 A HN 0.459 nan 8.150 nan 0.000 0.446 196 E N -0.943 119.163 120.200 -0.157 0.000 2.072 196 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 196 E C 1.691 178.139 176.600 -0.254 0.000 0.985 196 E CA 1.392 57.621 56.400 -0.285 0.000 0.801 196 E CB -0.343 29.072 29.700 -0.475 0.000 0.750 196 E HN 0.852 nan 8.360 nan 0.000 0.452 197 W N 1.383 122.661 121.300 -0.036 0.000 2.381 197 W HA -0.101 4.559 4.660 -0.000 0.000 0.301 197 W C 2.206 178.543 176.519 -0.303 0.000 1.205 197 W CA 0.407 57.694 57.345 -0.097 0.000 1.285 197 W CB 0.023 29.506 29.460 0.039 0.000 1.133 197 W HN 0.021 nan 8.180 nan 0.000 0.521 198 E N 0.408 120.609 120.200 0.002 0.000 2.077 198 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 198 E C 2.267 178.743 176.600 -0.206 0.000 0.989 198 E CA 1.522 57.835 56.400 -0.146 0.000 0.800 198 E CB -0.823 28.922 29.700 0.075 0.000 0.746 198 E HN 0.296 nan 8.360 nan 0.000 0.452 199 A N 1.384 124.129 122.820 -0.124 0.000 1.902 199 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 199 A C 2.250 179.738 177.584 -0.160 0.000 1.181 199 A CA 1.219 53.182 52.037 -0.124 0.000 0.623 199 A CB -0.575 18.362 19.000 -0.105 0.000 0.818 199 A HN 0.218 nan 8.150 nan 0.000 0.443 200 L N -0.232 120.897 121.223 -0.156 0.000 1.994 200 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 200 L C 2.722 179.417 176.870 -0.291 0.000 1.071 200 L CA 2.296 57.045 54.840 -0.151 0.000 0.745 200 L CB -0.931 41.124 42.059 -0.007 0.000 0.892 200 L HN 0.341 nan 8.230 nan 0.000 0.431 201 A N -0.998 121.548 122.820 -0.457 0.000 1.865 201 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 201 A C 2.360 179.666 177.584 -0.464 0.000 1.191 201 A CA 2.876 54.502 52.037 -0.685 0.000 0.623 201 A CB -1.514 16.495 19.000 -1.651 0.000 0.826 201 A HN 0.642 nan 8.150 nan 0.000 0.444 202 T N -2.778 111.541 114.554 -0.390 0.000 2.821 202 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 202 T C 2.001 176.618 174.700 -0.139 0.000 1.046 202 T CA 1.770 63.767 62.100 -0.171 0.000 1.139 202 T CB -0.638 68.178 68.868 -0.086 0.000 0.871 202 T HN 0.288 nan 8.240 nan 0.000 0.454 203 S N 1.530 117.129 115.700 -0.169 0.000 2.368 203 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 203 S C 1.980 176.468 174.600 -0.188 0.000 1.030 203 S CA 1.262 59.373 58.200 -0.149 0.000 0.999 203 S CB -0.494 62.620 63.200 -0.145 0.000 0.844 203 S HN 0.502 nan 8.310 nan 0.000 0.459 204 I N 1.098 121.500 120.570 -0.281 0.000 2.163 204 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 204 I C 2.365 178.357 176.117 -0.209 0.000 1.081 204 I CA 0.975 62.053 61.300 -0.371 0.000 1.353 204 I CB -0.227 37.350 38.000 -0.705 0.000 1.054 204 I HN 0.102 nan 8.210 nan 0.000 0.407 205 K N 1.017 121.334 120.400 -0.139 0.000 2.280 205 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 205 K C 2.047 178.645 176.600 -0.003 0.000 1.047 205 K CA 1.239 57.518 56.287 -0.012 0.000 0.942 205 K CB -0.306 32.228 32.500 0.057 0.000 0.739 205 K HN 0.323 nan 8.250 nan 0.000 0.457 206 A N 0.473 123.272 122.820 -0.035 0.000 2.015 206 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 206 A C 2.034 179.605 177.584 -0.020 0.000 1.163 206 A CA 1.021 53.046 52.037 -0.021 0.000 0.646 206 A CB -0.167 18.813 19.000 -0.033 0.000 0.806 206 A HN 0.205 nan 8.150 nan 0.000 0.448 207 I N -1.701 118.849 120.570 -0.034 0.000 3.445 207 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 207 I C 0.050 176.171 176.117 0.007 0.000 1.198 207 I CA 0.083 61.367 61.300 -0.025 0.000 1.417 207 I CB 0.371 38.338 38.000 -0.054 0.000 1.205 207 I HN 0.078 nan 8.210 nan 0.000 0.448 208 D N 1.812 122.232 120.400 0.035 0.000 2.412 208 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 208 D C 0.298 176.665 176.300 0.111 0.000 1.093 208 D CA -0.052 54.021 54.000 0.121 0.000 0.850 208 D CB 0.864 41.846 40.800 0.304 0.000 1.046 208 D HN -0.096 nan 8.370 nan 0.000 0.507 209 K N 2.769 123.200 120.400 0.052 0.000 2.397 209 K HA 0.178 4.498 4.320 -0.000 0.000 0.202 209 K C 0.193 176.786 176.600 -0.010 0.000 1.022 209 K CA -0.130 56.179 56.287 0.036 0.000 1.141 209 K CB 0.461 32.971 32.500 0.018 0.000 0.857 209 K HN 0.312 nan 8.250 nan 0.000 0.514 210 N N 0.468 119.111 118.700 -0.096 0.000 2.220 210 N HA 0.032 4.772 4.740 -0.000 0.000 0.195 210 N C -0.318 174.905 175.510 -0.479 0.000 1.123 210 N CA 0.179 53.036 53.050 -0.321 0.000 0.874 210 N CB 0.538 38.727 38.487 -0.497 0.000 0.995 210 N HN 0.342 nan 8.380 nan 0.000 0.498 211 H N -0.939 118.214 119.070 0.139 0.000 2.821 211 H HA 0.450 5.006 4.556 -0.000 0.000 0.373 211 H C -0.055 175.395 175.328 0.203 0.000 1.165 211 H CA -0.765 55.352 56.048 0.114 0.000 1.154 211 H CB 2.014 31.777 29.762 0.003 0.000 1.765 211 H HN -0.232 nan 8.280 nan 0.000 0.549 215 F N 2.649 122.527 119.950 -0.119 0.000 2.536 215 F HA 0.526 5.053 4.527 -0.000 0.000 0.322 215 F C -0.621 175.196 175.800 0.028 0.000 1.144 215 F CA -0.698 57.305 58.000 0.004 0.000 0.924 215 F CB 1.304 40.374 39.000 0.116 0.000 1.181 215 F HN 0.677 nan 8.300 nan 0.000 0.438 216 H N 7.971 126.725 119.070 -0.527 0.000 2.705 216 H HA 0.401 4.957 4.556 -0.000 0.000 0.291 216 H C -2.766 172.229 175.328 -0.555 0.000 1.085 216 H CA -1.826 54.045 56.048 -0.296 0.000 1.357 216 H CB 1.372 31.125 29.762 -0.015 0.000 1.419 216 H HN 0.402 nan 8.280 nan 0.000 0.462 217 P HA 0.235 nan 4.420 nan 0.000 0.289 217 P C -0.226 176.963 177.300 -0.184 0.000 1.300 217 P CA -0.875 62.181 63.100 -0.073 0.000 0.828 217 P CB 1.797 33.702 31.700 0.340 0.000 1.235 218 R N -0.309 120.193 120.500 0.003 0.000 2.738 218 R HA 0.420 4.760 4.340 -0.000 0.000 0.268 218 R C 0.705 176.997 176.300 -0.014 0.000 1.062 218 R CA 0.415 56.515 56.100 0.001 0.000 1.158 218 R CB -0.851 29.496 30.300 0.078 0.000 1.046 218 R HN 0.674 nan 8.270 nan 0.000 0.493 219 G N 1.757 110.556 108.800 -0.001 0.000 2.353 219 G HA2 0.123 4.082 3.960 -0.000 0.000 0.239 219 G HA3 0.123 4.082 3.960 -0.000 0.000 0.239 219 G C -0.542 174.330 174.900 -0.047 0.000 1.295 219 G CA 0.040 45.119 45.100 -0.035 0.000 0.884 219 G HN 0.814 nan 8.290 nan 0.000 0.537 220 R N -1.094 119.319 120.500 -0.144 0.000 3.878 220 R HA -0.185 4.155 4.340 -0.000 0.000 0.330 220 R C 0.552 176.842 176.300 -0.016 0.000 1.186 220 R CA 1.252 57.305 56.100 -0.079 0.000 0.885 220 R CB -2.524 27.748 30.300 -0.046 0.000 1.377 220 R HN 1.011 nan 8.270 nan 0.000 0.523 221 T N -4.615 109.876 114.554 -0.106 0.000 2.883 221 T HA 0.595 4.945 4.350 -0.000 0.000 0.296 221 T C -0.282 174.411 174.700 -0.012 0.000 1.117 221 T CA -0.285 61.825 62.100 0.016 0.000 1.006 221 T CB 2.735 71.746 68.868 0.239 0.000 1.191 221 T HN 0.069 nan 8.240 nan 0.000 0.508 222 T N -0.227 114.329 114.554 0.002 0.000 2.863 222 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 222 T C 1.538 176.310 174.700 0.119 0.000 1.009 222 T CA 0.051 62.204 62.100 0.088 0.000 0.989 222 T CB 1.398 70.300 68.868 0.057 0.000 1.004 222 T HN 0.987 nan 8.240 nan 0.000 0.455 223 S N 3.441 119.321 115.700 0.301 0.000 2.400 223 S HA -0.082 4.388 4.470 -0.000 0.000 0.232 223 S C 2.415 177.125 174.600 0.183 0.000 1.025 223 S CA 1.105 59.575 58.200 0.449 0.000 0.993 223 S CB -0.848 62.640 63.200 0.480 0.000 0.808 223 S HN 0.941 nan 8.310 nan 0.000 0.478 224 A N 1.912 124.760 122.820 0.047 0.000 1.948 224 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 224 A C 2.412 179.865 177.584 -0.218 0.000 1.177 224 A CA 2.240 54.245 52.037 -0.055 0.000 0.636 224 A CB -1.869 17.105 19.000 -0.045 0.000 0.815 224 A HN 0.578 nan 8.150 nan 0.000 0.449 225 T N -1.515 112.773 114.554 -0.443 0.000 2.737 225 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 225 T C 1.432 175.652 174.700 -0.799 0.000 1.040 225 T CA 1.474 63.110 62.100 -0.773 0.000 1.142 225 T CB -0.282 67.780 68.868 -1.343 0.000 0.861 225 T HN 0.785 nan 8.240 nan 0.000 0.456 226 W N -1.257 119.795 121.300 -0.412 0.000 2.871 226 W HA 0.359 5.018 4.660 -0.000 0.000 0.267 226 W C 0.515 176.555 176.519 -0.799 0.000 1.180 226 W CA -0.323 56.583 57.345 -0.733 0.000 1.463 226 W CB 0.087 28.804 29.460 -1.240 0.000 0.966 226 W HN 0.198 nan 8.180 nan 0.000 0.605 227 F N 0.113 120.057 119.950 -0.010 0.000 2.772 227 F HA 0.187 4.714 4.527 -0.000 0.000 0.316 227 F C 1.518 177.164 175.800 -0.256 0.000 1.114 227 F CA -0.665 57.221 58.000 -0.190 0.000 1.191 227 F CB -1.023 37.782 39.000 -0.326 0.000 1.065 227 F HN -0.261 nan 8.300 nan 0.000 0.534 228 N N 1.972 120.649 118.700 -0.038 0.000 2.137 228 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 228 N C 1.408 176.861 175.510 -0.096 0.000 1.017 228 N CA 2.065 55.075 53.050 -0.067 0.000 0.859 228 N CB -0.147 38.299 38.487 -0.069 0.000 1.002 228 N HN 0.324 nan 8.380 nan 0.000 0.428 229 N N -0.622 118.023 118.700 -0.092 0.000 2.230 229 N HA 0.157 4.896 4.740 -0.000 0.000 0.202 229 N C -0.552 174.878 175.510 -0.134 0.000 1.119 229 N CA -0.045 52.950 53.050 -0.092 0.000 0.851 229 N CB -0.167 38.285 38.487 -0.057 0.000 0.990 229 N HN 0.175 nan 8.380 nan 0.000 0.497 230 A N 1.714 124.392 122.820 -0.237 0.000 2.492 230 A HA 0.296 4.616 4.320 -0.000 0.000 0.254 230 A C -1.146 176.144 177.584 -0.490 0.000 1.091 230 A CA -1.019 50.754 52.037 -0.441 0.000 0.768 230 A CB 0.397 18.832 19.000 -0.942 0.000 1.028 230 A HN 0.186 nan 8.150 nan 0.000 0.498 231 P HA -0.120 nan 4.420 nan 0.000 0.223 231 P C 1.230 178.489 177.300 -0.067 0.000 1.151 231 P CA 1.142 64.173 63.100 -0.115 0.000 0.787 231 P CB -0.094 31.610 31.700 0.007 0.000 0.788 232 W N -0.414 120.880 121.300 -0.010 0.000 2.905 232 W HA 0.220 4.880 4.660 -0.000 0.000 0.251 232 W C 0.205 176.702 176.519 -0.036 0.000 1.305 232 W CA -0.389 56.942 57.345 -0.023 0.000 1.465 232 W CB -1.023 28.408 29.460 -0.048 0.000 1.122 232 W HN -0.140 nan 8.180 nan 0.000 0.659 233 L N 3.346 124.278 121.223 -0.484 0.000 2.261 233 L HA 0.190 4.530 4.340 -0.000 0.000 0.289 233 L C 1.003 177.756 176.870 -0.196 0.000 1.059 233 L CA 0.083 54.674 54.840 -0.414 0.000 0.816 233 L CB 0.800 42.382 42.059 -0.794 0.000 1.191 233 L HN -0.209 nan 8.230 nan 0.000 0.431 234 D N 4.769 125.111 120.400 -0.095 0.000 2.183 234 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 234 D C -0.173 176.195 176.300 0.112 0.000 0.962 234 D CA 1.218 55.240 54.000 0.038 0.000 0.849 234 D CB 0.318 41.223 40.800 0.175 0.000 0.978 234 D HN 0.411 nan 8.370 nan 0.000 0.488 235 F N -0.822 119.120 119.950 -0.012 0.000 2.645 235 F HA 0.493 5.020 4.527 -0.000 0.000 0.310 235 F C -0.430 175.394 175.800 0.040 0.000 1.102 235 F CA -1.372 56.624 58.000 -0.006 0.000 0.952 235 F CB 0.867 39.838 39.000 -0.050 0.000 1.326 235 F HN -0.414 nan 8.300 nan 0.000 0.456 239 Q N 1.668 121.352 119.800 -0.194 0.000 2.413 239 Q HA 0.448 4.788 4.340 -0.000 0.000 0.258 239 Q C -0.097 175.716 176.000 -0.312 0.000 1.037 239 Q CA 0.043 55.693 55.803 -0.256 0.000 0.764 239 Q CB 1.772 30.355 28.738 -0.260 0.000 1.217 239 Q HN 0.933 nan 8.270 nan 0.000 0.490 240 S N 1.710 117.290 115.700 -0.200 0.000 2.501 240 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 240 S C 0.938 175.447 174.600 -0.151 0.000 0.997 240 S CA 0.159 58.277 58.200 -0.137 0.000 0.919 240 S CB 0.183 63.555 63.200 0.287 0.000 0.778 240 S HN 0.597 nan 8.310 nan 0.000 0.523 241 G N 0.181 108.692 108.800 -0.482 0.000 2.636 241 G HA2 0.376 4.336 3.960 -0.000 0.000 0.246 241 G HA3 0.376 4.336 3.960 -0.000 0.000 0.246 241 G C -0.032 174.566 174.900 -0.503 0.000 1.216 241 G CA -0.452 44.074 45.100 -0.957 0.000 0.854 241 G HN 0.609 nan 8.290 nan 0.000 0.572 242 H N 0.700 119.714 119.070 -0.093 0.000 2.865 242 H HA 0.176 4.732 4.556 -0.000 0.000 0.247 242 H C 0.480 175.909 175.328 0.167 0.000 1.181 242 H CA -0.328 55.648 56.048 -0.119 0.000 0.975 242 H CB 0.750 30.421 29.762 -0.152 0.000 1.899 242 H HN 0.332 nan 8.280 nan 0.000 0.651 243 R N 1.914 122.559 120.500 0.242 0.000 2.459 243 R HA 0.315 4.655 4.340 -0.000 0.000 0.281 243 R C 0.662 177.178 176.300 0.359 0.000 1.050 243 R CA -0.539 55.755 56.100 0.323 0.000 1.055 243 R CB 1.712 32.184 30.300 0.288 0.000 1.045 243 R HN 0.337 nan 8.270 nan 0.000 0.495 244 R N 0.677 121.398 120.500 0.368 0.000 2.541 244 R HA 0.184 4.524 4.340 -0.000 0.000 0.263 244 R C -0.694 175.750 176.300 0.240 0.000 1.112 244 R CA -0.642 55.652 56.100 0.323 0.000 1.170 244 R CB 0.130 30.537 30.300 0.179 0.000 1.167 244 R HN 0.354 nan 8.270 nan 0.000 0.582 245 Y N 0.296 120.732 120.300 0.227 0.000 2.810 245 Y HA 0.084 4.634 4.550 -0.000 0.000 0.332 245 Y C 1.764 177.720 175.900 0.093 0.000 1.243 245 Y CA 1.755 59.940 58.100 0.141 0.000 1.537 245 Y CB 0.131 38.648 38.460 0.094 0.000 1.265 245 Y HN 0.984 nan 8.280 nan 0.000 0.572 246 G N 2.700 111.650 108.800 0.250 0.000 2.168 246 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 246 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 246 G C 0.154 175.063 174.900 0.016 0.000 0.997 246 G CA 0.201 45.362 45.100 0.101 0.000 0.708 246 G HN 0.663 nan 8.290 nan 0.000 0.520 247 Q N 0.330 120.150 119.800 0.034 0.000 2.377 247 Q HA 0.483 4.823 4.340 -0.000 0.000 0.249 247 Q C 0.198 176.053 176.000 -0.241 0.000 1.005 247 Q CA -0.555 55.182 55.803 -0.109 0.000 0.912 247 Q CB 0.304 29.038 28.738 -0.007 0.000 1.223 247 Q HN 0.277 nan 8.270 nan 0.000 0.459 248 R N 3.098 123.352 120.500 -0.410 0.000 2.803 248 R HA 0.341 4.681 4.340 -0.000 0.000 0.276 248 R C -0.649 175.328 176.300 -0.538 0.000 0.978 248 R CA -0.542 55.322 56.100 -0.394 0.000 0.939 248 R CB 0.885 30.992 30.300 -0.323 0.000 1.179 248 R HN 0.666 nan 8.270 nan 0.000 0.472 249 F N -0.677 119.310 119.950 0.062 0.000 2.735 249 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 249 F C 0.919 176.761 175.800 0.070 0.000 1.112 249 F CA -0.189 57.878 58.000 0.110 0.000 1.235 249 F CB 1.471 40.608 39.000 0.228 0.000 1.027 249 F HN 0.708 nan 8.300 nan 0.000 0.528 250 G N -0.512 108.361 108.800 0.120 0.000 2.430 250 G HA2 0.242 4.202 3.960 -0.000 0.000 0.300 250 G HA3 0.242 4.202 3.960 -0.000 0.000 0.300 250 G C -1.466 173.440 174.900 0.010 0.000 1.330 250 G CA -0.477 44.673 45.100 0.083 0.000 0.813 250 G HN -0.171 nan 8.290 nan 0.000 0.487 251 D N -0.851 119.561 120.400 0.020 0.000 2.535 251 D HA 0.340 4.980 4.640 -0.000 0.000 0.229 251 D C 1.325 177.639 176.300 0.023 0.000 1.238 251 D CA 0.594 54.593 54.000 -0.002 0.000 0.824 251 D CB 0.213 41.014 40.800 0.002 0.000 1.045 251 D HN 0.644 nan 8.370 nan 0.000 0.500 252 G N -0.483 108.348 108.800 0.052 0.000 2.489 252 G HA2 0.065 4.024 3.960 -0.000 0.000 0.271 252 G HA3 0.065 4.024 3.960 -0.000 0.000 0.271 252 G C 0.033 174.994 174.900 0.102 0.000 1.427 252 G CA -0.367 44.779 45.100 0.077 0.000 1.057 252 G HN 0.125 nan 8.290 nan 0.000 0.532 253 D N -1.378 119.096 120.400 0.124 0.000 2.399 253 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 253 D C -1.350 175.105 176.300 0.258 0.000 1.133 253 D CA 0.243 54.334 54.000 0.150 0.000 0.890 253 D CB 0.643 41.514 40.800 0.120 0.000 1.201 253 D HN 0.090 nan 8.370 nan 0.000 0.432 254 Y N 3.314 123.651 120.300 0.061 0.000 2.386 254 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 254 Y C -1.751 174.183 175.900 0.058 0.000 1.002 254 Y CA -1.956 56.186 58.100 0.070 0.000 1.068 254 Y CB 2.193 40.691 38.460 0.062 0.000 1.203 254 Y HN 0.260 nan 8.280 nan 0.000 0.443 255 P HA 0.026 nan 4.420 nan 0.000 0.237 255 P C -0.153 177.046 177.300 -0.168 0.000 1.178 255 P CA 1.128 64.157 63.100 -0.118 0.000 0.766 255 P CB 0.587 32.237 31.700 -0.082 0.000 0.876 256 I N -4.532 115.863 120.570 -0.291 0.000 3.145 256 I HA 0.528 4.697 4.170 -0.000 0.000 0.313 256 I C -0.232 175.868 176.117 -0.028 0.000 1.122 256 I CA -1.771 59.408 61.300 -0.202 0.000 0.987 256 I CB 2.157 40.005 38.000 -0.254 0.000 1.236 256 I HN -0.330 nan 8.210 nan 0.000 0.453 257 E N 2.198 122.370 120.200 -0.046 0.000 2.373 257 E HA 0.063 4.413 4.350 -0.000 0.000 0.267 257 E C -0.481 176.185 176.600 0.110 0.000 1.032 257 E CA -0.436 55.976 56.400 0.020 0.000 0.889 257 E CB 0.734 30.402 29.700 -0.053 0.000 0.984 257 E HN 0.465 nan 8.360 nan 0.000 0.425 258 E N 2.983 123.258 120.200 0.124 0.000 2.481 258 E HA -0.107 4.243 4.350 -0.000 0.000 0.263 258 E C -0.035 176.625 176.600 0.100 0.000 0.992 258 E CA 0.337 56.809 56.400 0.120 0.000 0.938 258 E CB 0.220 29.948 29.700 0.047 0.000 0.933 258 E HN 0.544 nan 8.360 nan 0.000 0.453 259 N N 0.844 119.627 118.700 0.138 0.000 2.725 259 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 259 N C 0.317 175.971 175.510 0.241 0.000 1.103 259 N CA 1.491 54.638 53.050 0.162 0.000 0.707 259 N CB -1.525 36.975 38.487 0.022 0.000 1.043 259 N HN 0.620 nan 8.380 nan 0.000 0.553 260 T N -5.163 109.530 114.554 0.231 0.000 3.170 260 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 260 T C 1.190 175.928 174.700 0.063 0.000 0.992 260 T CA -0.213 61.976 62.100 0.148 0.000 0.909 260 T CB 0.609 69.411 68.868 -0.110 0.000 1.133 260 T HN -0.072 nan 8.240 nan 0.000 0.530 261 E N 2.583 122.873 120.200 0.150 0.000 2.114 261 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 261 E C 1.813 178.379 176.600 -0.058 0.000 1.008 261 E CA 1.756 58.203 56.400 0.077 0.000 0.810 261 E CB -0.166 29.625 29.700 0.152 0.000 0.739 261 E HN 0.724 nan 8.360 nan 0.000 0.456 262 E N 0.297 120.287 120.200 -0.350 0.000 2.489 262 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 262 E C -0.265 176.203 176.600 -0.219 0.000 1.057 262 E CA 0.051 56.187 56.400 -0.440 0.000 0.866 262 E CB 0.248 29.506 29.700 -0.737 0.000 0.916 262 E HN 0.202 nan 8.360 nan 0.000 0.500 263 D N 2.380 122.700 120.400 -0.133 0.000 2.608 263 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 263 D C 0.922 176.840 176.300 -0.637 0.000 1.123 263 D CA 0.017 53.807 54.000 -0.351 0.000 1.030 263 D CB -0.032 40.349 40.800 -0.698 0.000 1.093 263 D HN 0.223 nan 8.370 nan 0.000 0.497 264 N N 0.999 119.597 118.700 -0.171 0.000 2.381 264 N HA -0.176 4.563 4.740 -0.000 0.000 0.182 264 N C 1.752 177.256 175.510 -0.010 0.000 1.025 264 N CA 0.411 53.518 53.050 0.094 0.000 0.888 264 N CB -0.547 38.139 38.487 0.332 0.000 0.965 264 N HN 0.553 nan 8.380 nan 0.000 0.438 265 W N 1.213 122.516 121.300 0.005 0.000 2.421 265 W HA 0.028 4.688 4.660 -0.000 0.000 0.270 265 W C 1.227 177.629 176.519 -0.196 0.000 1.233 265 W CA 0.051 57.350 57.345 -0.077 0.000 1.226 265 W CB -0.858 28.497 29.460 -0.175 0.000 1.121 265 W HN 0.045 nan 8.180 nan 0.000 0.579 266 R N 0.059 120.023 120.500 -0.893 0.000 2.092 266 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 266 R C 2.142 178.044 176.300 -0.663 0.000 1.119 266 R CA 1.761 57.331 56.100 -0.884 0.000 0.970 266 R CB -0.901 28.663 30.300 -1.227 0.000 0.864 266 R HN 0.095 nan 8.270 nan 0.000 0.440 267 F N 0.231 119.808 119.950 -0.621 0.000 2.216 267 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 267 F C 2.316 177.727 175.800 -0.648 0.000 1.085 267 F CA 0.811 58.336 58.000 -0.793 0.000 1.326 267 F CB -0.608 37.491 39.000 -1.501 0.000 1.027 267 F HN -0.221 nan 8.300 nan 0.000 0.497 268 V N -0.149 119.580 119.914 -0.308 0.000 2.307 268 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 268 V C 2.198 178.287 176.094 -0.009 0.000 1.045 268 V CA 1.856 64.141 62.300 -0.026 0.000 1.024 268 V CB -0.661 31.244 31.823 0.137 0.000 0.651 268 V HN 0.274 nan 8.190 nan 0.000 0.449 269 E N 0.140 120.328 120.200 -0.019 0.000 2.038 269 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 269 E C 2.494 179.062 176.600 -0.053 0.000 1.000 269 E CA 1.479 57.873 56.400 -0.010 0.000 0.803 269 E CB -0.214 29.498 29.700 0.020 0.000 0.750 269 E HN 0.508 nan 8.360 nan 0.000 0.448 270 R N 0.741 121.174 120.500 -0.111 0.000 2.120 270 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 270 R C 1.430 177.676 176.300 -0.090 0.000 1.123 270 R CA 0.302 56.330 56.100 -0.120 0.000 0.975 270 R CB -0.151 30.043 30.300 -0.176 0.000 0.866 270 R HN -0.006 nan 8.270 nan 0.000 0.446 279 P HA 0.178 nan 4.420 nan 0.000 0.270 279 P C -1.276 176.210 177.300 0.310 0.000 1.223 279 P CA -0.593 62.578 63.100 0.117 0.000 0.785 279 P CB 0.695 32.340 31.700 -0.093 0.000 0.923 280 V N 2.871 123.016 119.914 0.385 0.000 3.007 280 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 280 V C -1.239 174.908 176.094 0.088 0.000 1.120 280 V CA -0.904 61.592 62.300 0.326 0.000 0.980 280 V CB 1.944 33.943 31.823 0.292 0.000 1.033 280 V HN 0.494 nan 8.190 nan 0.000 0.429 281 I N 2.585 123.069 120.570 -0.143 0.000 2.827 281 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 281 I C -1.524 174.062 176.117 -0.884 0.000 1.235 281 I CA -0.560 60.365 61.300 -0.625 0.000 1.021 281 I CB 2.245 39.500 38.000 -1.241 0.000 1.259 281 I HN 0.713 nan 8.210 nan 0.000 0.427 282 D N 4.766 124.578 120.400 -0.980 0.000 2.374 282 D HA 0.255 4.895 4.640 -0.000 0.000 0.240 282 D C 0.879 176.793 176.300 -0.644 0.000 1.229 282 D CA 0.274 53.519 54.000 -1.259 0.000 0.895 282 D CB 1.488 41.993 40.800 -0.491 0.000 1.046 282 D HN 0.727 nan 8.370 nan 0.000 0.498 283 G N 3.174 111.696 108.800 -0.463 0.000 2.712 283 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 283 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 283 G C 0.623 175.630 174.900 0.178 0.000 1.142 283 G CA -0.077 45.013 45.100 -0.016 0.000 0.789 283 G HN 0.527 nan 8.290 nan 0.000 0.535 284 E N 0.411 120.621 120.200 0.017 0.000 2.829 284 E HA 0.200 4.550 4.350 -0.000 0.000 0.350 284 E C -2.790 173.704 176.600 -0.176 0.000 1.119 284 E CA -1.392 55.081 56.400 0.122 0.000 0.764 284 E CB 2.060 32.006 29.700 0.410 0.000 1.576 284 E HN 0.103 nan 8.360 nan 0.000 0.379 285 P HA 0.204 nan 4.420 nan 0.000 0.307 285 P C 0.575 177.482 177.300 -0.655 0.000 1.306 285 P CA -0.465 62.463 63.100 -0.286 0.000 0.742 285 P CB 0.598 32.280 31.700 -0.030 0.000 1.349 286 I N -2.787 117.193 120.570 -0.983 0.000 2.872 286 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 286 I C -0.245 175.674 176.117 -0.330 0.000 1.216 286 I CA 0.088 60.850 61.300 -0.896 0.000 1.424 286 I CB -0.688 36.299 38.000 -1.687 0.000 1.351 286 I HN 0.111 nan 8.210 nan 0.000 0.592 287 Y N 3.066 123.312 120.300 -0.090 0.000 2.323 287 Y HA 0.344 4.894 4.550 -0.000 0.000 0.331 287 Y C 0.556 176.339 175.900 -0.196 0.000 1.092 287 Y CA -1.439 56.537 58.100 -0.206 0.000 1.150 287 Y CB 0.634 39.004 38.460 -0.149 0.000 1.200 287 Y HN 0.635 nan 8.280 nan 0.000 0.472 288 E N 2.095 122.204 120.200 -0.151 0.000 2.465 288 E HA -0.048 4.302 4.350 -0.000 0.000 0.260 288 E C -0.138 176.259 176.600 -0.339 0.000 0.980 288 E CA 0.549 56.852 56.400 -0.161 0.000 0.927 288 E CB 0.181 29.848 29.700 -0.056 0.000 0.934 288 E HN 0.789 nan 8.360 nan 0.000 0.459 289 E N 1.188 121.310 120.200 -0.130 0.000 3.628 289 E HA -0.267 4.082 4.350 -0.000 0.000 0.309 289 E C -0.232 176.361 176.600 -0.012 0.000 0.839 289 E CA 0.446 56.786 56.400 -0.099 0.000 1.123 289 E CB -1.121 28.465 29.700 -0.190 0.000 1.568 289 E HN 0.552 nan 8.360 nan 0.000 0.440 290 I N 0.961 121.577 120.570 0.076 0.000 2.428 290 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 290 I C -2.322 173.879 176.117 0.139 0.000 0.985 290 I CA -2.462 58.901 61.300 0.105 0.000 1.260 290 I CB 1.135 39.169 38.000 0.057 0.000 1.389 290 I HN -0.283 nan 8.210 nan 0.000 0.484 291 P HA 0.085 nan 4.420 nan 0.000 0.276 291 P C -1.163 176.195 177.300 0.096 0.000 1.230 291 P CA 0.032 63.152 63.100 0.032 0.000 0.776 291 P CB 0.223 31.958 31.700 0.059 0.000 0.888 292 H N 2.135 121.045 119.070 -0.267 0.000 3.237 292 H HA 0.027 4.583 4.556 -0.000 0.000 0.270 292 H C 1.563 176.957 175.328 0.109 0.000 0.900 292 H CA 0.856 56.809 56.048 -0.159 0.000 1.415 292 H CB -0.480 29.087 29.762 -0.324 0.000 1.484 292 H HN 0.874 nan 8.280 nan 0.000 0.540 293 G N 3.093 112.085 108.800 0.321 0.000 2.176 293 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 293 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 293 G C 0.967 175.834 174.900 -0.056 0.000 0.979 293 G CA 0.189 45.431 45.100 0.236 0.000 0.641 293 G HN 0.762 nan 8.290 nan 0.000 0.530 294 L N -2.867 118.342 121.223 -0.023 0.000 3.737 294 L HA -0.380 3.960 4.340 -0.000 0.000 0.370 294 L C 2.060 179.019 176.870 0.149 0.000 0.709 294 L CA 2.455 57.233 54.840 -0.105 0.000 2.983 294 L CB -1.881 39.987 42.059 -0.317 0.000 0.704 294 L HN 0.450 nan 8.230 nan 0.000 0.728 295 H N -0.365 118.723 119.070 0.029 0.000 2.387 295 H HA 0.019 4.574 4.556 -0.000 0.000 0.299 295 H C 0.945 176.311 175.328 0.063 0.000 1.090 295 H CA 1.469 57.499 56.048 -0.029 0.000 1.332 295 H CB -0.214 29.349 29.762 -0.333 0.000 1.386 295 H HN 0.363 nan 8.280 nan 0.000 0.516 296 D N 0.746 121.284 120.400 0.230 0.000 2.412 296 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 296 D C 1.167 177.541 176.300 0.125 0.000 1.093 296 D CA -0.177 53.924 54.000 0.168 0.000 0.850 296 D CB 0.941 41.846 40.800 0.175 0.000 1.046 296 D HN 0.305 nan 8.370 nan 0.000 0.507 297 E N 2.938 123.203 120.200 0.109 0.000 2.267 297 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 297 E C 0.308 176.940 176.600 0.052 0.000 0.998 297 E CA 1.138 57.590 56.400 0.087 0.000 0.830 297 E CB 0.154 29.894 29.700 0.067 0.000 0.751 297 E HN 0.443 nan 8.360 nan 0.000 0.491 298 N N 0.243 118.970 118.700 0.044 0.000 2.270 298 N HA 0.020 4.760 4.740 -0.000 0.000 0.198 298 N C -0.245 175.261 175.510 -0.007 0.000 1.117 298 N CA -0.267 52.794 53.050 0.019 0.000 0.845 298 N CB 0.467 38.968 38.487 0.023 0.000 0.980 298 N HN 0.067 nan 8.380 nan 0.000 0.486 299 E N 0.814 121.008 120.200 -0.009 0.000 2.397 299 E HA 0.119 4.469 4.350 -0.000 0.000 0.254 299 E C 0.336 176.824 176.600 -0.187 0.000 1.231 299 E CA -0.234 56.120 56.400 -0.076 0.000 0.954 299 E CB 0.835 30.514 29.700 -0.035 0.000 1.024 299 E HN 0.161 nan 8.360 nan 0.000 0.481 300 L N 1.232 122.230 121.223 -0.375 0.000 2.499 300 L HA -0.022 4.318 4.340 -0.000 0.000 0.281 300 L C 0.395 176.929 176.870 -0.559 0.000 1.234 300 L CA 0.310 54.830 54.840 -0.533 0.000 0.839 300 L CB -0.116 41.414 42.059 -0.883 0.000 1.104 300 L HN 0.196 nan 8.230 nan 0.000 0.500 301 L N 0.916 121.943 121.223 -0.326 0.000 2.322 301 L HA 0.325 4.665 4.340 -0.000 0.000 0.279 301 L C -0.623 176.182 176.870 -0.107 0.000 1.036 301 L CA -0.576 54.160 54.840 -0.172 0.000 0.807 301 L CB 1.068 43.092 42.059 -0.058 0.000 1.226 301 L HN 0.502 nan 8.230 nan 0.000 0.433 302 W N 3.077 124.452 121.300 0.125 0.000 2.210 302 W HA 0.185 4.845 4.660 -0.000 0.000 0.330 302 W C 0.408 176.869 176.519 -0.095 0.000 1.334 302 W CA -0.378 56.999 57.345 0.053 0.000 1.227 302 W CB 0.459 29.899 29.460 -0.034 0.000 1.178 302 W HN 0.299 nan 8.180 nan 0.000 0.560 303 K N 1.899 122.305 120.400 0.009 0.000 2.354 303 K HA 0.107 4.427 4.320 -0.000 0.000 0.238 303 K C 1.028 177.487 176.600 -0.234 0.000 1.068 303 K CA -0.508 55.619 56.287 -0.266 0.000 0.925 303 K CB 0.065 32.110 32.500 -0.758 0.000 1.286 303 K HN 0.491 nan 8.250 nan 0.000 0.500 304 D N 0.300 120.596 120.400 -0.172 0.000 2.117 304 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 304 D C 1.720 178.067 176.300 0.078 0.000 0.987 304 D CA 1.853 55.873 54.000 0.034 0.000 0.829 304 D CB -0.626 40.247 40.800 0.121 0.000 0.961 304 D HN 0.616 nan 8.370 nan 0.000 0.460 305 Y N 0.752 121.175 120.300 0.205 0.000 2.224 305 Y HA -0.030 4.520 4.550 -0.000 0.000 0.289 305 Y C 1.801 177.844 175.900 0.239 0.000 1.146 305 Y CA 1.170 59.413 58.100 0.239 0.000 1.182 305 Y CB -0.920 37.670 38.460 0.216 0.000 0.983 305 Y HN -0.148 nan 8.280 nan 0.000 0.524 306 D N 0.821 121.316 120.400 0.159 0.000 2.117 306 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 306 D C 2.393 178.725 176.300 0.053 0.000 0.982 306 D CA 1.647 55.725 54.000 0.131 0.000 0.828 306 D CB -0.301 40.663 40.800 0.274 0.000 0.967 306 D HN 0.372 nan 8.370 nan 0.000 0.464 307 V N 1.538 121.487 119.914 0.059 0.000 2.332 307 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 307 V C 2.521 178.730 176.094 0.192 0.000 1.055 307 V CA 1.582 63.947 62.300 0.108 0.000 1.038 307 V CB -0.378 31.589 31.823 0.240 0.000 0.651 307 V HN 0.143 nan 8.190 nan 0.000 0.450 308 R N -0.474 120.160 120.500 0.224 0.000 2.075 308 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 308 R C 2.522 178.922 176.300 0.167 0.000 1.126 308 R CA 1.489 57.759 56.100 0.284 0.000 0.963 308 R CB -0.403 30.096 30.300 0.332 0.000 0.858 308 R HN 0.431 nan 8.270 nan 0.000 0.435 309 R N 0.212 120.719 120.500 0.013 0.000 2.080 309 R HA -0.203 4.136 4.340 -0.000 0.000 0.236 309 R C 1.934 177.952 176.300 -0.470 0.000 1.137 309 R CA 1.764 57.614 56.100 -0.417 0.000 0.943 309 R CB -0.363 29.329 30.300 -1.014 0.000 0.846 309 R HN 0.187 nan 8.270 nan 0.000 0.431 310 Y N 0.238 120.307 120.300 -0.385 0.000 2.207 310 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 310 Y C 2.394 178.151 175.900 -0.238 0.000 1.156 310 Y CA 1.566 59.550 58.100 -0.192 0.000 1.182 310 Y CB -0.491 37.895 38.460 -0.124 0.000 0.979 310 Y HN 0.291 nan 8.280 nan 0.000 0.521 311 A N -0.867 121.801 122.820 -0.254 0.000 1.855 311 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 311 A C 1.904 179.175 177.584 -0.523 0.000 1.191 311 A CA 1.712 53.252 52.037 -0.829 0.000 0.613 311 A CB -1.267 17.473 19.000 -0.434 0.000 0.829 311 A HN 0.503 nan 8.150 nan 0.000 0.442 312 Y N -2.379 117.653 120.300 -0.447 0.000 2.314 312 Y HA -0.177 4.373 4.550 -0.000 0.000 0.293 312 Y C 2.188 177.901 175.900 -0.311 0.000 1.129 312 Y CA 0.843 58.571 58.100 -0.619 0.000 1.201 312 Y CB -0.314 37.245 38.460 -1.503 0.000 0.999 312 Y HN 0.455 nan 8.280 nan 0.000 0.541 313 W N -0.398 120.753 121.300 -0.249 0.000 2.381 313 W HA -0.156 4.504 4.660 -0.000 0.000 0.301 313 W C 2.911 179.503 176.519 0.121 0.000 1.205 313 W CA 1.488 58.824 57.345 -0.015 0.000 1.285 313 W CB -1.233 28.265 29.460 0.063 0.000 1.133 313 W HN -0.027 nan 8.180 nan 0.000 0.521 314 S N -0.347 115.542 115.700 0.314 0.000 2.355 314 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 314 S C 1.938 176.692 174.600 0.256 0.000 1.031 314 S CA 1.749 60.144 58.200 0.324 0.000 0.993 314 S CB -0.594 62.807 63.200 0.335 0.000 0.859 314 S HN -0.067 nan 8.310 nan 0.000 0.453 315 V N 1.072 121.100 119.914 0.189 0.000 2.307 315 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 315 V C 2.104 178.397 176.094 0.331 0.000 1.045 315 V CA 1.636 64.078 62.300 0.237 0.000 1.024 315 V CB -0.858 31.110 31.823 0.241 0.000 0.651 315 V HN 0.480 nan 8.190 nan 0.000 0.449 316 F N 0.714 120.708 119.950 0.072 0.000 2.451 316 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 316 F C 2.254 178.085 175.800 0.051 0.000 1.101 316 F CA 0.632 58.671 58.000 0.065 0.000 1.436 316 F CB -0.914 38.141 39.000 0.091 0.000 1.074 316 F HN 0.110 nan 8.300 nan 0.000 0.553 317 A N -0.834 122.141 122.820 0.258 0.000 2.067 317 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 317 A C 2.061 179.729 177.584 0.139 0.000 1.156 317 A CA 1.256 53.401 52.037 0.179 0.000 0.683 317 A CB -0.685 18.466 19.000 0.251 0.000 0.808 317 A HN 0.507 nan 8.150 nan 0.000 0.455 318 G N -2.038 106.855 108.800 0.154 0.000 2.370 318 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.174 318 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.174 318 G C 0.246 175.240 174.900 0.157 0.000 1.002 318 G CA 0.133 45.311 45.100 0.129 0.000 0.730 318 G HN 0.415 nan 8.290 nan 0.000 0.497 319 S N 0.416 116.217 115.700 0.168 0.000 2.572 319 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 319 S C 1.162 175.824 174.600 0.104 0.000 1.341 319 S CA 0.329 58.580 58.200 0.086 0.000 1.043 319 S CB 0.224 63.434 63.200 0.017 0.000 0.887 319 S HN 0.844 nan 8.310 nan 0.000 0.516 320 F N 0.127 120.105 119.950 0.047 0.000 2.780 320 F HA 0.538 5.065 4.527 -0.000 0.000 0.299 320 F C 0.914 176.635 175.800 -0.131 0.000 1.146 320 F CA 0.237 58.331 58.000 0.158 0.000 1.428 320 F CB -0.344 38.742 39.000 0.144 0.000 1.115 320 F HN 0.608 nan 8.300 nan 0.000 0.583 321 G N -0.973 107.380 108.800 -0.745 0.000 2.428 321 G HA2 0.425 4.385 3.960 -0.000 0.000 0.305 321 G HA3 0.425 4.385 3.960 -0.000 0.000 0.305 321 G C -2.340 172.196 174.900 -0.607 0.000 1.260 321 G CA -0.754 43.706 45.100 -1.066 0.000 0.853 321 G HN 0.433 nan 8.290 nan 0.000 0.480 322 H N -1.385 117.395 119.070 -0.483 0.000 3.046 322 H HA 0.695 5.251 4.556 -0.000 0.000 0.363 322 H C -1.108 174.271 175.328 0.084 0.000 1.203 322 H CA -0.153 55.774 56.048 -0.202 0.000 1.169 322 H CB 2.206 31.948 29.762 -0.034 0.000 1.851 322 H HN 0.553 nan 8.280 nan 0.000 0.546 323 T N 4.059 118.328 114.554 -0.474 0.000 2.771 323 T HA 0.230 4.580 4.350 -0.000 0.000 0.281 323 T C -1.192 173.379 174.700 -0.215 0.000 0.982 323 T CA -0.400 61.651 62.100 -0.082 0.000 0.978 323 T CB 0.154 69.078 68.868 0.093 0.000 0.930 323 T HN 0.412 nan 8.240 nan 0.000 0.447 324 Y N 2.029 122.336 120.300 0.012 0.000 2.419 324 Y HA 0.722 5.272 4.550 -0.000 0.000 0.328 324 Y C 0.067 175.956 175.900 -0.018 0.000 1.162 324 Y CA -0.593 57.565 58.100 0.096 0.000 1.174 324 Y CB 1.260 39.895 38.460 0.291 0.000 1.228 324 Y HN 0.746 nan 8.280 nan 0.000 0.473 325 G N 3.269 111.484 108.800 -0.975 0.000 2.696 325 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 325 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 325 G C -2.449 171.762 174.900 -1.147 0.000 1.398 325 G CA -0.673 43.774 45.100 -1.089 0.000 0.920 325 G HN 0.814 nan 8.290 nan 0.000 0.492 326 H N 1.132 119.704 119.070 -0.830 0.000 2.667 326 H HA 0.302 4.858 4.556 -0.000 0.000 0.353 326 H C 0.800 175.941 175.328 -0.311 0.000 1.072 326 H CA -0.622 55.203 56.048 -0.371 0.000 1.214 326 H CB 2.456 32.153 29.762 -0.108 0.000 1.600 326 H HN 0.514 nan 8.280 nan 0.000 0.527 327 N N 2.241 120.886 118.700 -0.093 0.000 2.060 327 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 327 N C 1.201 176.785 175.510 0.123 0.000 1.028 327 N CA 2.258 55.353 53.050 0.074 0.000 0.861 327 N CB 0.171 38.690 38.487 0.053 0.000 1.029 327 N HN 0.438 nan 8.380 nan 0.000 0.428 328 S N -0.290 115.593 115.700 0.306 0.000 2.414 328 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 328 S C 1.124 175.637 174.600 -0.146 0.000 1.022 328 S CA 0.135 58.379 58.200 0.073 0.000 0.958 328 S CB 0.132 63.360 63.200 0.047 0.000 0.797 328 S HN 0.266 nan 8.310 nan 0.000 0.493 332 F N 2.266 122.094 119.950 -0.203 0.000 2.829 332 F HA -0.220 4.307 4.527 -0.000 0.000 0.237 332 F C 0.022 175.819 175.800 -0.005 0.000 1.017 332 F CA 0.236 58.067 58.000 -0.283 0.000 0.882 332 F CB -0.923 37.704 39.000 -0.621 0.000 0.795 332 F HN 0.299 nan 8.300 nan 0.000 0.848 333 I N 1.420 122.073 120.570 0.138 0.000 2.710 333 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 333 I C 0.665 176.911 176.117 0.215 0.000 1.181 333 I CA 0.356 61.729 61.300 0.123 0.000 1.430 333 I CB 0.507 38.529 38.000 0.037 0.000 1.367 333 I HN 0.319 nan 8.210 nan 0.000 0.577 334 K N 6.446 126.939 120.400 0.154 0.000 2.443 334 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 334 K C -2.574 174.072 176.600 0.077 0.000 0.972 334 K CA -1.730 54.653 56.287 0.159 0.000 0.833 334 K CB 1.752 34.393 32.500 0.234 0.000 1.317 334 K HN 0.213 nan 8.250 nan 0.000 0.441 335 P HA -0.008 nan 4.420 nan 0.000 0.265 335 P C 0.525 177.854 177.300 0.047 0.000 1.193 335 P CA 0.824 63.954 63.100 0.050 0.000 0.765 335 P CB 0.461 32.201 31.700 0.067 0.000 0.823 336 G N 1.315 110.131 108.800 0.027 0.000 2.213 336 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.236 336 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.236 336 G C -0.181 174.727 174.900 0.013 0.000 0.991 336 G CA -0.073 45.038 45.100 0.019 0.000 0.629 336 G HN 0.541 nan 8.290 nan 0.000 0.517 337 V N 1.559 121.484 119.914 0.019 0.000 2.385 337 V HA 0.690 4.810 4.120 -0.000 0.000 0.277 337 V C 0.907 177.005 176.094 0.006 0.000 1.012 337 V CA -0.392 61.915 62.300 0.011 0.000 0.832 337 V CB 0.980 32.815 31.823 0.021 0.000 1.028 337 V HN 0.857 nan 8.190 nan 0.000 0.436 338 G N 2.736 111.533 108.800 -0.005 0.000 2.491 338 G HA2 0.500 4.460 3.960 -0.000 0.000 0.242 338 G HA3 0.500 4.460 3.960 -0.000 0.000 0.242 338 G C 0.479 175.365 174.900 -0.023 0.000 1.266 338 G CA 0.368 45.461 45.100 -0.011 0.000 0.844 338 G HN 0.906 nan 8.290 nan 0.000 0.571 339 G N -0.589 108.198 108.800 -0.022 0.000 2.502 339 G HA2 0.678 4.638 3.960 -0.000 0.000 0.305 339 G HA3 0.678 4.638 3.960 -0.000 0.000 0.305 339 G C 0.208 175.052 174.900 -0.092 0.000 1.190 339 G CA 0.159 45.236 45.100 -0.039 0.000 0.933 339 G HN 1.025 nan 8.290 nan 0.000 0.503 340 A N -0.975 121.734 122.820 -0.184 0.000 2.287 340 A HA 0.583 4.903 4.320 -0.000 0.000 0.273 340 A C -0.212 177.196 177.584 -0.294 0.000 1.091 340 A CA -0.329 51.455 52.037 -0.422 0.000 0.817 340 A CB -0.184 18.327 19.000 -0.815 0.000 1.069 340 A HN 1.370 nan 8.150 nan 0.000 0.492 341 Y N -0.972 119.342 120.300 0.024 0.000 3.589 341 Y HA -0.214 4.336 4.550 -0.000 0.000 0.218 341 Y C 1.585 177.498 175.900 0.022 0.000 1.234 341 Y CA 1.250 59.365 58.100 0.026 0.000 1.576 341 Y CB -1.943 36.528 38.460 0.018 0.000 1.487 341 Y HN 2.222 nan 8.280 nan 0.000 0.616 342 G N -1.635 107.222 108.800 0.095 0.000 2.168 342 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.263 342 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.263 342 G C 0.500 175.434 174.900 0.057 0.000 0.977 342 G CA 0.132 45.271 45.100 0.065 0.000 0.659 342 G HN 1.728 nan 8.290 nan 0.000 0.533 343 A N -0.678 122.181 122.820 0.066 0.000 2.524 343 A HA 0.688 5.008 4.320 -0.000 0.000 0.250 343 A C 1.167 178.768 177.584 0.028 0.000 1.078 343 A CA 1.891 53.963 52.037 0.058 0.000 0.761 343 A CB 0.472 19.515 19.000 0.070 0.000 1.012 343 A HN 1.725 nan 8.150 nan 0.000 0.500 344 K N 2.563 122.977 120.400 0.023 0.000 2.443 344 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 344 K C 0.859 177.447 176.600 -0.019 0.000 1.278 344 K CA 0.955 57.244 56.287 0.004 0.000 0.925 344 K CB -0.300 32.204 32.500 0.007 0.000 1.225 344 K HN 0.759 nan 8.250 nan 0.000 0.514 345 K N 2.616 123.007 120.400 -0.015 0.000 2.447 345 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 345 K C -2.577 173.938 176.600 -0.142 0.000 1.031 345 K CA -1.688 54.561 56.287 -0.062 0.000 1.019 345 K CB 0.489 32.980 32.500 -0.016 0.000 0.918 345 K HN 0.036 nan 8.250 nan 0.000 0.476 346 P HA -0.110 nan 4.420 nan 0.000 0.267 346 P C 0.598 177.571 177.300 -0.546 0.000 1.200 346 P CA -0.258 62.520 63.100 -0.537 0.000 0.772 346 P CB 0.208 31.211 31.700 -1.161 0.000 0.855 347 W N 3.575 124.623 121.300 -0.419 0.000 2.342 347 W HA -0.259 4.401 4.660 -0.000 0.000 0.297 347 W C 1.311 177.699 176.519 -0.217 0.000 1.213 347 W CA 1.387 58.549 57.345 -0.306 0.000 1.251 347 W CB -2.039 27.334 29.460 -0.145 0.000 1.136 347 W HN 0.438 nan 8.180 nan 0.000 0.526 348 Y N 0.752 120.480 120.300 -0.953 0.000 2.421 348 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 348 Y C 1.725 177.431 175.900 -0.324 0.000 1.136 348 Y CA 1.289 58.903 58.100 -0.810 0.000 1.255 348 Y CB -1.472 36.373 38.460 -1.026 0.000 0.991 348 Y HN -0.148 nan 8.280 nan 0.000 0.552 349 D N 0.883 121.061 120.400 -0.370 0.000 2.213 349 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 349 D C 2.235 178.441 176.300 -0.157 0.000 0.961 349 D CA 1.211 55.116 54.000 -0.158 0.000 0.853 349 D CB -0.256 40.441 40.800 -0.171 0.000 0.967 349 D HN 0.466 nan 8.370 nan 0.000 0.496 350 A N 0.807 123.463 122.820 -0.273 0.000 2.070 350 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 350 A C 2.186 179.536 177.584 -0.390 0.000 1.159 350 A CA 0.570 52.364 52.037 -0.405 0.000 0.656 350 A CB -0.718 17.786 19.000 -0.828 0.000 0.800 350 A HN 0.225 nan 8.150 nan 0.000 0.453 351 L N -0.831 120.216 121.223 -0.293 0.000 2.349 351 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 351 L C 1.489 178.418 176.870 0.098 0.000 1.130 351 L CA 1.373 56.084 54.840 -0.215 0.000 0.791 351 L CB -0.591 41.458 42.059 -0.016 0.000 0.918 351 L HN 0.475 nan 8.230 nan 0.000 0.444 352 N N -1.409 117.324 118.700 0.054 0.000 2.280 352 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 352 N C -0.216 175.372 175.510 0.129 0.000 1.109 352 N CA -0.233 52.882 53.050 0.107 0.000 0.855 352 N CB 0.290 38.823 38.487 0.076 0.000 0.974 352 N HN 0.180 nan 8.380 nan 0.000 0.482 353 D N 0.940 121.423 120.400 0.138 0.000 2.372 353 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 353 D C -1.200 175.238 176.300 0.230 0.000 1.121 353 D CA -1.746 52.373 54.000 0.198 0.000 0.898 353 D CB 0.843 41.820 40.800 0.296 0.000 1.202 353 D HN 0.020 nan 8.370 nan 0.000 0.428 354 P HA -0.118 nan 4.420 nan 0.000 0.214 354 P C 1.395 178.809 177.300 0.191 0.000 1.162 354 P CA 1.257 64.464 63.100 0.179 0.000 0.879 354 P CB 0.115 31.911 31.700 0.159 0.000 0.786 355 G N -0.521 108.424 108.800 0.242 0.000 2.491 355 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 355 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 355 G C 1.662 176.602 174.900 0.067 0.000 1.180 355 G CA 0.966 46.231 45.100 0.274 0.000 0.774 355 G HN 0.210 nan 8.290 nan 0.000 0.562 356 Y N 1.853 122.066 120.300 -0.145 0.000 2.241 356 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 356 Y C 2.182 177.966 175.900 -0.193 0.000 1.166 356 Y CA 1.907 59.711 58.100 -0.493 0.000 1.203 356 Y CB -0.028 38.358 38.460 -0.122 0.000 0.977 356 Y HN 0.186 nan 8.280 nan 0.000 0.529 357 N N 0.509 119.174 118.700 -0.059 0.000 2.322 357 N HA 0.032 4.771 4.740 -0.000 0.000 0.194 357 N C -0.288 175.106 175.510 -0.192 0.000 1.126 357 N CA 0.271 53.233 53.050 -0.147 0.000 0.845 357 N CB 0.290 38.785 38.487 0.013 0.000 0.976 357 N HN 0.559 nan 8.380 nan 0.000 0.475 361 Y N 2.099 122.418 120.300 0.032 0.000 2.352 361 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 361 Y C 2.326 178.362 175.900 0.227 0.000 1.136 361 Y CA 0.901 59.106 58.100 0.176 0.000 1.227 361 Y CB -0.321 38.254 38.460 0.192 0.000 0.991 361 Y HN 0.157 nan 8.280 nan 0.000 0.545 362 L N 0.743 122.095 121.223 0.215 0.000 2.005 362 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 362 L C 2.379 179.080 176.870 -0.282 0.000 1.072 362 L CA 1.882 56.700 54.840 -0.035 0.000 0.744 362 L CB -0.799 41.104 42.059 -0.260 0.000 0.895 362 L HN 0.102 nan 8.230 nan 0.000 0.433 363 K N -0.586 119.653 120.400 -0.268 0.000 2.032 363 K HA -0.220 4.099 4.320 -0.000 0.000 0.209 363 K C 1.900 178.247 176.600 -0.422 0.000 1.048 363 K CA 1.824 57.833 56.287 -0.464 0.000 0.927 363 K CB -0.161 32.267 32.500 -0.119 0.000 0.712 363 K HN 0.408 nan 8.250 nan 0.000 0.441 364 N N 1.125 119.705 118.700 -0.200 0.000 2.149 364 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 364 N C 1.069 176.357 175.510 -0.370 0.000 1.019 364 N CA 0.574 53.520 53.050 -0.173 0.000 0.857 364 N CB -0.549 38.002 38.487 0.107 0.000 0.997 364 N HN 0.166 nan 8.380 nan 0.000 0.426 368 T N 0.314 114.449 114.554 -0.698 0.000 3.081 368 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 368 T C 0.059 174.076 174.700 -1.139 0.000 1.113 368 T CA 0.932 62.519 62.100 -0.856 0.000 1.082 368 T CB -0.100 68.205 68.868 -0.939 0.000 0.939 368 T HN -0.061 nan 8.240 nan 0.000 0.506 369 F N 0.385 119.954 119.950 -0.635 0.000 2.593 369 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 369 F C -2.459 172.917 175.800 -0.707 0.000 1.060 369 F CA -3.140 54.262 58.000 -0.997 0.000 0.940 369 F CB 0.478 38.508 39.000 -1.616 0.000 1.268 369 F HN -0.348 nan 8.300 nan 0.000 0.475 370 P HA -0.084 nan 4.420 nan 0.000 0.255 370 P C 0.184 177.482 177.300 -0.002 0.000 1.161 370 P CA 0.741 63.775 63.100 -0.109 0.000 0.768 370 P CB 0.090 31.824 31.700 0.057 0.000 0.746 371 F N 3.109 122.906 119.950 -0.256 0.000 2.179 371 F HA 0.004 4.531 4.527 -0.000 0.000 0.292 371 F C 1.726 177.185 175.800 -0.569 0.000 1.089 371 F CA 1.271 58.960 58.000 -0.518 0.000 1.295 371 F CB -0.150 38.355 39.000 -0.826 0.000 1.041 371 F HN 0.136 nan 8.300 nan 0.000 0.487 372 F N 0.813 120.852 119.950 0.147 0.000 2.512 372 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 372 F C 2.253 178.172 175.800 0.199 0.000 1.110 372 F CA 0.642 58.765 58.000 0.205 0.000 1.446 372 F CB -0.636 38.531 39.000 0.279 0.000 1.092 372 F HN 0.064 nan 8.300 nan 0.000 0.554 373 E N 1.292 121.640 120.200 0.246 0.000 2.476 373 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 373 E C 0.593 177.229 176.600 0.060 0.000 1.064 373 E CA -0.142 56.355 56.400 0.161 0.000 0.866 373 E CB -0.307 29.463 29.700 0.116 0.000 0.952 373 E HN 0.328 nan 8.360 nan 0.000 0.492 374 R N 1.541 122.052 120.500 0.019 0.000 2.491 374 R HA 0.246 4.586 4.340 -0.000 0.000 0.283 374 R C -0.277 176.060 176.300 0.061 0.000 1.072 374 R CA -0.111 55.942 56.100 -0.078 0.000 1.048 374 R CB 0.828 30.989 30.300 -0.232 0.000 0.983 374 R HN 0.071 nan 8.270 nan 0.000 0.450 375 V N 1.659 121.543 119.914 -0.051 0.000 3.049 375 V HA 0.658 4.777 4.120 -0.000 0.000 0.309 375 V C -2.711 173.340 176.094 -0.072 0.000 1.148 375 V CA -2.583 59.706 62.300 -0.019 0.000 0.990 375 V CB 1.986 33.790 31.823 -0.031 0.000 1.039 375 V HN 0.775 nan 8.190 nan 0.000 0.430 376 P HA 0.448 nan 4.420 nan 0.000 0.275 376 P C -1.243 176.020 177.300 -0.061 0.000 1.228 376 P CA 0.446 63.516 63.100 -0.049 0.000 0.786 376 P CB 1.000 32.698 31.700 -0.005 0.000 0.927 377 D N 1.544 121.901 120.400 -0.073 0.000 2.362 377 D HA 0.029 4.669 4.640 -0.000 0.000 0.232 377 D C 0.721 176.981 176.300 -0.065 0.000 1.329 377 D CA -0.182 53.776 54.000 -0.069 0.000 0.944 377 D CB 0.626 41.378 40.800 -0.081 0.000 1.471 377 D HN 0.022 nan 8.370 nan 0.000 0.533 378 Q N 0.558 120.315 119.800 -0.072 0.000 2.437 378 Q HA -0.048 4.292 4.340 -0.000 0.000 0.210 378 Q C 1.625 177.592 176.000 -0.055 0.000 0.972 378 Q CA 0.798 56.552 55.803 -0.082 0.000 0.903 378 Q CB 0.028 28.691 28.738 -0.125 0.000 0.967 378 Q HN 0.571 nan 8.270 nan 0.000 0.486 379 S N -1.022 114.652 115.700 -0.044 0.000 2.515 379 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 379 S C 1.866 176.458 174.600 -0.013 0.000 0.987 379 S CA 0.367 58.551 58.200 -0.028 0.000 0.936 379 S CB -0.178 63.007 63.200 -0.026 0.000 0.766 379 S HN 0.092 nan 8.310 nan 0.000 0.528 380 V N 1.525 121.429 119.914 -0.016 0.000 2.759 380 V HA 0.100 4.220 4.120 -0.000 0.000 0.256 380 V C 1.017 177.133 176.094 0.038 0.000 1.080 380 V CA 1.009 63.312 62.300 0.006 0.000 1.101 380 V CB -0.699 31.112 31.823 -0.019 0.000 0.698 380 V HN 0.561 nan 8.190 nan 0.000 0.477 381 I N 0.987 121.569 120.570 0.019 0.000 2.297 381 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 381 I C 0.487 176.617 176.117 0.020 0.000 1.033 381 I CA -0.129 61.191 61.300 0.033 0.000 1.253 381 I CB 0.885 38.892 38.000 0.012 0.000 1.396 381 I HN 0.112 nan 8.210 nan 0.000 0.476 382 A N 4.842 127.682 122.820 0.034 0.000 2.246 382 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 382 A C 0.742 178.334 177.584 0.013 0.000 1.103 382 A CA 0.343 52.389 52.037 0.015 0.000 0.844 382 A CB 0.314 19.319 19.000 0.008 0.000 1.136 382 A HN 0.987 nan 8.150 nan 0.000 0.500 383 G N -0.763 108.038 108.800 0.001 0.000 2.598 383 G HA2 0.001 3.960 3.960 -0.000 0.000 0.244 383 G HA3 0.001 3.960 3.960 -0.000 0.000 0.244 383 G C -0.096 174.805 174.900 0.001 0.000 1.302 383 G CA 0.499 45.599 45.100 0.001 0.000 0.903 383 G HN 1.428 nan 8.290 nan 0.000 0.575 384 Q N 0.243 120.046 119.800 0.005 0.000 2.331 384 Q HA 0.574 4.914 4.340 -0.000 0.000 0.257 384 Q C 0.170 176.177 176.000 0.012 0.000 0.957 384 Q CA -0.470 55.335 55.803 0.004 0.000 0.923 384 Q CB 0.830 29.571 28.738 0.005 0.000 1.212 384 Q HN 0.743 nan 8.270 nan 0.000 0.443 385 N N 1.985 120.685 118.700 0.001 0.000 2.483 385 N HA 0.509 5.249 4.740 -0.000 0.000 0.269 385 N C -0.255 175.263 175.510 0.013 0.000 1.209 385 N CA 0.210 53.261 53.050 0.002 0.000 0.969 385 N CB 1.017 39.480 38.487 -0.040 0.000 1.173 385 N HN 0.698 nan 8.380 nan 0.000 0.475 386 G N 0.305 109.128 108.800 0.039 0.000 2.616 386 G HA2 0.282 4.242 3.960 -0.000 0.000 0.268 386 G HA3 0.282 4.242 3.960 -0.000 0.000 0.268 386 G C -0.551 174.381 174.900 0.054 0.000 1.213 386 G CA -0.311 44.831 45.100 0.069 0.000 0.926 386 G HN 0.647 nan 8.290 nan 0.000 0.523 387 E N -0.479 119.769 120.200 0.080 0.000 2.232 387 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 387 E C 0.350 177.034 176.600 0.140 0.000 0.973 387 E CA -0.694 55.751 56.400 0.075 0.000 0.849 387 E CB 1.836 31.557 29.700 0.035 0.000 1.198 387 E HN 0.575 nan 8.360 nan 0.000 0.407 388 R N -0.361 120.236 120.500 0.162 0.000 3.772 388 R HA -0.317 4.023 4.340 -0.000 0.000 0.480 388 R C 1.444 178.125 176.300 0.634 0.000 0.241 388 R CA 1.796 58.077 56.100 0.302 0.000 1.508 388 R CB -1.468 28.799 30.300 -0.056 0.000 0.956 388 R HN 0.602 nan 8.270 nan 0.000 0.583 389 Y N 1.176 121.780 120.300 0.507 0.000 2.403 389 Y HA -0.111 4.438 4.550 -0.000 0.000 0.291 389 Y C 2.003 178.190 175.900 0.479 0.000 1.143 389 Y CA 1.446 59.862 58.100 0.527 0.000 1.257 389 Y CB -0.432 38.264 38.460 0.392 0.000 0.984 389 Y HN 0.354 nan 8.280 nan 0.000 0.550 390 D N -0.003 120.681 120.400 0.473 0.000 2.355 390 D HA -0.059 4.581 4.640 -0.000 0.000 0.218 390 D C 0.848 177.288 176.300 0.233 0.000 1.004 390 D CA 0.166 54.363 54.000 0.328 0.000 0.880 390 D CB -0.065 40.896 40.800 0.270 0.000 0.911 390 D HN 0.211 nan 8.370 nan 0.000 0.528 391 R N 1.579 122.204 120.500 0.209 0.000 2.357 391 R HA 0.257 4.596 4.340 -0.000 0.000 0.330 391 R C -0.246 176.033 176.300 -0.036 0.000 1.102 391 R CA -0.293 55.798 56.100 -0.013 0.000 0.974 391 R CB 0.127 30.286 30.300 -0.235 0.000 1.002 391 R HN -0.153 nan 8.270 nan 0.000 0.463 392 A N 5.051 127.872 122.820 0.001 0.000 2.483 392 A HA 0.204 4.524 4.320 -0.000 0.000 0.238 392 A C -0.052 177.487 177.584 -0.075 0.000 1.070 392 A CA -0.180 51.874 52.037 0.029 0.000 0.770 392 A CB 0.343 19.379 19.000 0.060 0.000 1.008 392 A HN 0.864 nan 8.150 nan 0.000 0.497 393 I N 0.802 121.388 120.570 0.027 0.000 2.533 393 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 393 I C -0.102 176.153 176.117 0.230 0.000 1.056 393 I CA -0.429 60.864 61.300 -0.012 0.000 1.057 393 I CB 1.771 39.697 38.000 -0.124 0.000 1.240 393 I HN 0.784 nan 8.210 nan 0.000 0.423 394 A N 4.523 127.419 122.820 0.128 0.000 2.401 394 A HA 0.852 5.172 4.320 -0.000 0.000 0.310 394 A C -0.768 176.807 177.584 -0.016 0.000 1.075 394 A CA -0.510 51.597 52.037 0.116 0.000 0.746 394 A CB 2.025 21.042 19.000 0.027 0.000 1.277 394 A HN 0.614 nan 8.150 nan 0.000 0.425 395 T N 0.067 114.512 114.554 -0.181 0.000 2.900 395 T HA 0.756 5.106 4.350 -0.000 0.000 0.303 395 T C -1.012 173.472 174.700 -0.360 0.000 1.142 395 T CA -0.595 61.321 62.100 -0.307 0.000 1.007 395 T CB 1.026 69.581 68.868 -0.522 0.000 1.156 395 T HN 1.241 nan 8.240 nan 0.000 0.490 396 R N 1.112 121.385 120.500 -0.380 0.000 2.716 396 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 396 R C -0.048 175.830 176.300 -0.702 0.000 1.028 396 R CA -1.135 54.621 56.100 -0.575 0.000 0.883 396 R CB 0.680 30.741 30.300 -0.398 0.000 1.250 396 R HN 0.749 nan 8.270 nan 0.000 0.465 397 G N 0.061 108.122 108.800 -1.233 0.000 2.945 397 G HA2 0.167 4.127 3.960 -0.000 0.000 0.156 397 G HA3 0.167 4.127 3.960 -0.000 0.000 0.156 397 G C -0.236 174.410 174.900 -0.423 0.000 1.375 397 G CA -0.580 44.025 45.100 -0.825 0.000 1.039 397 G HN 0.561 nan 8.290 nan 0.000 0.586 398 N N 0.426 119.003 118.700 -0.205 0.000 2.432 398 N HA 0.024 4.764 4.740 -0.000 0.000 0.174 398 N C 0.509 176.004 175.510 -0.026 0.000 1.037 398 N CA 1.149 54.155 53.050 -0.073 0.000 0.892 398 N CB 0.439 38.935 38.487 0.014 0.000 1.049 398 N HN 0.579 nan 8.380 nan 0.000 0.442 399 D N -1.134 119.295 120.400 0.049 0.000 2.599 399 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 399 D C -0.239 176.218 176.300 0.262 0.000 1.313 399 D CA -0.537 53.564 54.000 0.168 0.000 0.815 399 D CB -0.653 40.316 40.800 0.281 0.000 1.077 399 D HN 0.322 nan 8.370 nan 0.000 0.492 400 Y N -0.695 119.607 120.300 0.003 0.000 2.604 400 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 400 Y C -2.022 173.753 175.900 -0.209 0.000 1.158 400 Y CA -1.699 56.351 58.100 -0.084 0.000 1.056 400 Y CB 0.685 39.095 38.460 -0.083 0.000 1.330 400 Y HN -0.072 nan 8.280 nan 0.000 0.457 404 Y N 4.816 125.223 120.300 0.177 0.000 2.341 404 Y HA 0.692 5.242 4.550 -0.000 0.000 0.340 404 Y C 0.058 175.951 175.900 -0.011 0.000 0.997 404 Y CA -0.165 57.888 58.100 -0.077 0.000 1.149 404 Y CB 1.221 39.415 38.460 -0.443 0.000 1.171 404 Y HN 0.736 nan 8.280 nan 0.000 0.494 405 N N 5.698 124.005 118.700 -0.655 0.000 2.483 405 N HA 0.041 4.781 4.740 -0.000 0.000 0.267 405 N C -0.297 174.648 175.510 -0.941 0.000 0.998 405 N CA -0.353 52.356 53.050 -0.567 0.000 0.918 405 N CB 0.492 38.777 38.487 -0.337 0.000 1.215 405 N HN 0.855 nan 8.380 nan 0.000 0.500 406 Y N 2.831 122.727 120.300 -0.674 0.000 2.286 406 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 406 Y C 2.124 177.824 175.900 -0.333 0.000 1.124 406 Y CA 2.061 59.831 58.100 -0.550 0.000 1.178 406 Y CB 0.195 38.519 38.460 -0.226 0.000 1.010 406 Y HN 0.590 nan 8.280 nan 0.000 0.536 407 T N -4.307 110.120 114.554 -0.212 0.000 3.037 407 T HA 0.321 4.671 4.350 -0.000 0.000 0.252 407 T C 1.741 176.373 174.700 -0.113 0.000 1.073 407 T CA 0.652 62.588 62.100 -0.273 0.000 1.091 407 T CB -0.097 68.695 68.868 -0.127 0.000 0.935 407 T HN 0.552 nan 8.240 nan 0.000 0.488 408 G N 1.845 110.681 108.800 0.060 0.000 2.176 408 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 408 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 408 G C 0.189 175.292 174.900 0.337 0.000 0.986 408 G CA 0.029 45.312 45.100 0.305 0.000 0.643 408 G HN 0.836 nan 8.290 nan 0.000 0.522 409 R N 1.535 122.265 120.500 0.384 0.000 2.494 409 R HA 0.256 4.596 4.340 -0.000 0.000 0.291 409 R C -1.443 174.986 176.300 0.215 0.000 0.953 409 R CA -0.333 55.948 56.100 0.302 0.000 1.098 409 R CB 0.118 30.604 30.300 0.310 0.000 0.911 409 R HN 0.189 nan 8.270 nan 0.000 0.407 413 V N 2.015 122.056 119.914 0.213 0.000 2.448 413 V HA 0.282 4.401 4.120 -0.000 0.000 0.295 413 V C -0.539 175.715 176.094 0.266 0.000 1.025 413 V CA -0.733 61.728 62.300 0.269 0.000 0.859 413 V CB 1.781 33.857 31.823 0.422 0.000 0.988 413 V HN 0.630 nan 8.190 nan 0.000 0.431 414 D N 3.605 124.132 120.400 0.212 0.000 2.411 414 D HA 0.265 4.905 4.640 -0.000 0.000 0.225 414 D C 0.553 177.050 176.300 0.329 0.000 1.156 414 D CA -0.336 53.772 54.000 0.180 0.000 0.874 414 D CB 0.723 41.571 40.800 0.079 0.000 1.034 414 D HN 0.321 nan 8.370 nan 0.000 0.502 415 F N 1.410 121.395 119.950 0.058 0.000 2.451 415 F HA -0.104 4.422 4.527 -0.000 0.000 0.299 415 F C 2.614 178.443 175.800 0.049 0.000 1.101 415 F CA 0.551 58.596 58.000 0.075 0.000 1.436 415 F CB -0.793 38.304 39.000 0.162 0.000 1.074 415 F HN 0.385 nan 8.300 nan 0.000 0.553 416 S N -0.826 114.999 115.700 0.208 0.000 2.555 416 S HA -0.098 4.371 4.470 -0.000 0.000 0.230 416 S C 1.758 176.399 174.600 0.068 0.000 0.978 416 S CA 0.422 58.692 58.200 0.116 0.000 0.934 416 S CB -0.318 62.925 63.200 0.073 0.000 0.766 416 S HN 0.168 nan 8.310 nan 0.000 0.533 417 K N 1.336 121.770 120.400 0.057 0.000 2.439 417 K HA 0.239 4.559 4.320 -0.000 0.000 0.197 417 K C 1.015 177.602 176.600 -0.021 0.000 1.041 417 K CA 0.375 56.667 56.287 0.008 0.000 0.970 417 K CB -0.454 32.041 32.500 -0.009 0.000 0.773 417 K HN 0.779 nan 8.250 nan 0.000 0.479 418 I N -2.974 117.591 120.570 -0.009 0.000 3.042 418 I HA 0.314 4.484 4.170 -0.000 0.000 0.310 418 I C 0.138 176.269 176.117 0.024 0.000 1.117 418 I CA -1.193 60.093 61.300 -0.023 0.000 1.003 418 I CB 1.989 39.947 38.000 -0.071 0.000 1.228 418 I HN -0.187 nan 8.210 nan 0.000 0.443 419 S N 1.905 117.625 115.700 0.034 0.000 2.589 419 S HA 0.670 5.140 4.470 -0.000 0.000 0.265 419 S C 0.334 174.980 174.600 0.076 0.000 1.342 419 S CA 0.265 58.499 58.200 0.056 0.000 1.005 419 S CB 0.609 63.846 63.200 0.061 0.000 0.909 419 S HN 2.173 nan 8.310 nan 0.000 0.555 420 G N -0.237 108.610 108.800 0.079 0.000 3.069 420 G HA2 0.411 4.370 3.960 -0.000 0.000 0.686 420 G HA3 0.411 4.370 3.960 -0.000 0.000 0.686 420 G C 0.318 175.281 174.900 0.105 0.000 1.161 420 G CA -0.243 44.912 45.100 0.091 0.000 0.804 420 G HN 1.452 nan 8.290 nan 0.000 0.608 421 A N 2.033 124.909 122.820 0.094 0.000 1.929 421 A HA 0.328 4.647 4.320 -0.000 0.000 0.216 421 A C 1.336 178.997 177.584 0.128 0.000 1.176 421 A CA 1.838 53.934 52.037 0.098 0.000 0.628 421 A CB 0.050 19.093 19.000 0.072 0.000 0.816 421 A HN 0.646 nan 8.150 nan 0.000 0.444 422 K N 0.263 120.739 120.400 0.126 0.000 2.259 422 K HA 0.474 4.794 4.320 -0.000 0.000 0.249 422 K C -1.069 175.640 176.600 0.182 0.000 0.942 422 K CA -0.764 55.616 56.287 0.154 0.000 0.816 422 K CB 1.471 34.035 32.500 0.106 0.000 1.155 422 K HN 0.014 nan 8.250 nan 0.000 0.428 423 K N 1.919 122.473 120.400 0.257 0.000 2.318 423 K HA 0.391 4.710 4.320 -0.000 0.000 0.249 423 K C -0.678 176.069 176.600 0.245 0.000 0.942 423 K CA -0.893 55.535 56.287 0.234 0.000 0.808 423 K CB 1.474 34.105 32.500 0.218 0.000 1.189 423 K HN 0.515 nan 8.250 nan 0.000 0.428 424 N N 0.602 119.405 118.700 0.171 0.000 2.443 424 N HA 0.522 5.262 4.740 -0.000 0.000 0.295 424 N C -1.030 174.441 175.510 -0.064 0.000 1.076 424 N CA -0.353 52.715 53.050 0.031 0.000 0.919 424 N CB 1.990 40.440 38.487 -0.062 0.000 1.176 424 N HN 0.625 nan 8.380 nan 0.000 0.487 425 A N 1.972 124.647 122.820 -0.241 0.000 2.365 425 A HA 0.784 5.104 4.320 -0.000 0.000 0.318 425 A C -1.303 176.056 177.584 -0.375 0.000 1.091 425 A CA -0.710 51.206 52.037 -0.202 0.000 0.763 425 A CB 1.684 20.565 19.000 -0.198 0.000 1.248 425 A HN 0.605 nan 8.150 nan 0.000 0.442 426 W N 0.406 121.630 121.300 -0.126 0.000 3.031 426 W HA 0.450 5.110 4.660 -0.000 0.000 0.337 426 W C -1.548 174.905 176.519 -0.109 0.000 1.187 426 W CA -0.790 56.548 57.345 -0.012 0.000 1.166 426 W CB 1.746 31.309 29.460 0.172 0.000 1.437 426 W HN 0.780 nan 8.180 nan 0.000 0.551 427 W N 1.608 123.140 121.300 0.388 0.000 2.469 427 W HA 0.331 4.991 4.660 -0.000 0.000 0.320 427 W C -0.880 175.828 176.519 0.314 0.000 1.086 427 W CA -0.802 56.704 57.345 0.269 0.000 1.211 427 W CB 1.092 30.691 29.460 0.232 0.000 1.298 427 W HN 0.075 nan 8.180 nan 0.000 0.525 428 Y N 3.308 123.841 120.300 0.388 0.000 2.338 428 Y HA 0.356 4.906 4.550 -0.000 0.000 0.328 428 Y C 0.177 176.144 175.900 0.112 0.000 0.965 428 Y CA -1.159 57.072 58.100 0.217 0.000 1.208 428 Y CB 0.977 39.550 38.460 0.188 0.000 1.132 428 Y HN 0.340 nan 8.280 nan 0.000 0.469 429 T N 1.088 115.472 114.554 -0.284 0.000 2.749 429 T HA 0.160 4.509 4.350 -0.000 0.000 0.295 429 T C 1.185 175.555 174.700 -0.549 0.000 0.936 429 T CA -0.008 61.893 62.100 -0.332 0.000 1.060 429 T CB 1.112 69.842 68.868 -0.229 0.000 0.904 429 T HN 0.760 nan 8.240 nan 0.000 0.500 430 T N 0.224 114.572 114.554 -0.344 0.000 2.995 430 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 430 T C 1.523 176.185 174.700 -0.063 0.000 1.091 430 T CA 0.532 62.501 62.100 -0.219 0.000 1.128 430 T CB -0.340 68.398 68.868 -0.216 0.000 0.891 430 T HN 0.787 nan 8.240 nan 0.000 0.492 431 K N 1.584 121.927 120.400 -0.095 0.000 2.418 431 K HA 0.023 4.343 4.320 -0.000 0.000 0.195 431 K C 0.992 177.536 176.600 -0.093 0.000 1.035 431 K CA 1.182 57.482 56.287 0.023 0.000 1.003 431 K CB 0.103 32.628 32.500 0.041 0.000 0.793 431 K HN 0.504 nan 8.250 nan 0.000 0.494 432 D N -1.633 118.480 120.400 -0.478 0.000 2.516 432 D HA 0.106 4.745 4.640 -0.000 0.000 0.241 432 D C 0.988 176.528 176.300 -1.268 0.000 1.246 432 D CA 0.264 53.848 54.000 -0.693 0.000 0.808 432 D CB 0.138 40.766 40.800 -0.287 0.000 1.147 432 D HN 0.206 nan 8.370 nan 0.000 0.527 433 G N 0.916 108.887 108.800 -1.382 0.000 2.168 433 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 433 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 433 G C 0.087 174.741 174.900 -0.409 0.000 0.997 433 G CA 0.454 44.974 45.100 -0.966 0.000 0.708 433 G HN 0.437 nan 8.290 nan 0.000 0.520 434 K N -0.721 119.452 120.400 -0.379 0.000 2.185 434 K HA 0.593 4.912 4.320 -0.000 0.000 0.271 434 K C -0.342 176.306 176.600 0.081 0.000 1.013 434 K CA -0.647 55.598 56.287 -0.069 0.000 0.943 434 K CB 1.405 33.882 32.500 -0.039 0.000 0.998 434 K HN 0.105 nan 8.250 nan 0.000 0.468 435 L N 1.860 123.232 121.223 0.248 0.000 2.362 435 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 435 L C -0.935 176.201 176.870 0.442 0.000 0.998 435 L CA -0.065 55.001 54.840 0.377 0.000 0.820 435 L CB 1.695 43.932 42.059 0.297 0.000 1.270 435 L HN 0.655 nan 8.230 nan 0.000 0.415 436 E N 3.449 123.973 120.200 0.540 0.000 2.216 436 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 436 E C -1.739 175.208 176.600 0.578 0.000 0.880 436 E CA -0.779 55.943 56.400 0.537 0.000 0.765 436 E CB 1.047 31.027 29.700 0.467 0.000 1.174 436 E HN 0.540 nan 8.360 nan 0.000 0.417 437 Y N 5.448 125.967 120.300 0.365 0.000 2.526 437 Y HA 0.098 4.648 4.550 -0.000 0.000 0.330 437 Y C 0.461 176.353 175.900 -0.013 0.000 1.156 437 Y CA 0.387 58.478 58.100 -0.014 0.000 1.419 437 Y CB 0.500 38.920 38.460 -0.066 0.000 1.250 437 Y HN 0.622 nan 8.280 nan 0.000 0.540 438 I N 3.713 123.834 120.570 -0.748 0.000 2.499 438 I HA 0.303 4.473 4.170 -0.000 0.000 0.243 438 I C 1.262 176.904 176.117 -0.792 0.000 1.085 438 I CA 0.847 61.859 61.300 -0.480 0.000 1.422 438 I CB -0.185 37.688 38.000 -0.212 0.000 1.165 438 I HN 0.785 nan 8.210 nan 0.000 0.440 439 G N 0.809 108.883 108.800 -1.211 0.000 2.345 439 G HA2 0.141 4.101 3.960 -0.000 0.000 0.285 439 G HA3 0.141 4.101 3.960 -0.000 0.000 0.285 439 G C -1.732 172.880 174.900 -0.481 0.000 1.297 439 G CA -0.707 43.855 45.100 -0.896 0.000 0.875 439 G HN 0.272 nan 8.290 nan 0.000 0.506 440 E N -0.919 119.036 120.200 -0.409 0.000 2.212 440 E HA 0.801 5.150 4.350 -0.000 0.000 0.270 440 E C -1.392 174.893 176.600 -0.525 0.000 0.956 440 E CA -0.788 55.491 56.400 -0.202 0.000 0.825 440 E CB 2.187 31.861 29.700 -0.044 0.000 1.167 440 E HN 0.313 nan 8.360 nan 0.000 0.400 441 F N 0.125 120.074 119.950 -0.003 0.000 2.664 441 F HA 0.267 4.794 4.527 -0.000 0.000 0.317 441 F C -0.286 175.566 175.800 0.086 0.000 1.108 441 F CA -0.900 57.046 58.000 -0.089 0.000 0.957 441 F CB 1.422 40.193 39.000 -0.381 0.000 1.365 441 F HN 0.605 nan 8.300 nan 0.000 0.475 442 D N -1.165 119.438 120.400 0.338 0.000 2.529 442 D HA 0.192 4.832 4.640 -0.000 0.000 0.273 442 D C -0.098 176.442 176.300 0.401 0.000 1.197 442 D CA -0.515 53.669 54.000 0.305 0.000 1.070 442 D CB 0.332 41.251 40.800 0.197 0.000 1.134 442 D HN 0.265 nan 8.370 nan 0.000 0.590 443 N N -0.982 117.871 118.700 0.255 0.000 2.471 443 N HA 0.163 4.903 4.740 -0.000 0.000 0.205 443 N C 0.374 175.936 175.510 0.087 0.000 1.251 443 N CA 0.068 53.253 53.050 0.225 0.000 0.843 443 N CB -0.137 38.443 38.487 0.155 0.000 1.044 443 N HN 0.520 nan 8.380 nan 0.000 0.461 444 G N -0.629 108.141 108.800 -0.049 0.000 2.588 444 G HA2 0.306 4.266 3.960 -0.000 0.000 0.281 444 G HA3 0.306 4.266 3.960 -0.000 0.000 0.281 444 G C -0.185 174.377 174.900 -0.564 0.000 1.236 444 G CA -0.378 44.525 45.100 -0.329 0.000 0.969 444 G HN 0.013 nan 8.290 nan 0.000 0.504 445 V N 1.864 121.490 119.914 -0.480 0.000 2.408 445 V HA 0.239 4.359 4.120 -0.000 0.000 0.267 445 V C -0.215 175.524 176.094 -0.592 0.000 1.047 445 V CA -0.294 61.779 62.300 -0.377 0.000 0.937 445 V CB 0.256 31.975 31.823 -0.174 0.000 0.999 445 V HN 0.592 nan 8.190 nan 0.000 0.472 446 H N 3.831 122.703 119.070 -0.330 0.000 2.529 446 H HA 0.455 5.011 4.556 -0.000 0.000 0.348 446 H C -0.249 174.863 175.328 -0.359 0.000 1.152 446 H CA -0.865 54.913 56.048 -0.450 0.000 1.202 446 H CB 2.354 31.623 29.762 -0.822 0.000 1.562 446 H HN 0.545 nan 8.280 nan 0.000 0.515 447 K N 2.259 122.473 120.400 -0.310 0.000 2.156 447 K HA 0.413 4.733 4.320 -0.000 0.000 0.271 447 K C -1.487 174.846 176.600 -0.444 0.000 0.995 447 K CA -0.222 55.944 56.287 -0.201 0.000 0.890 447 K CB 0.620 33.060 32.500 -0.100 0.000 1.073 447 K HN 0.262 nan 8.250 nan 0.000 0.454 448 F N 1.557 121.580 119.950 0.122 0.000 2.588 448 F HA 0.359 4.886 4.527 -0.000 0.000 0.314 448 F C -0.557 175.434 175.800 0.319 0.000 1.069 448 F CA -0.634 57.508 58.000 0.237 0.000 0.931 448 F CB 2.594 41.734 39.000 0.233 0.000 1.260 448 F HN 0.495 nan 8.300 nan 0.000 0.465 449 Q N 2.219 122.363 119.800 0.575 0.000 2.371 449 Q HA 0.142 4.482 4.340 -0.000 0.000 0.244 449 Q C -1.606 174.502 176.000 0.179 0.000 0.882 449 Q CA -0.567 55.436 55.803 0.334 0.000 0.866 449 Q CB 1.303 30.144 28.738 0.172 0.000 1.399 449 Q HN 0.836 nan 8.270 nan 0.000 0.432 450 H N 2.988 121.860 119.070 -0.331 0.000 2.732 450 H HA 0.018 4.574 4.556 -0.000 0.000 0.351 450 H C -0.718 174.299 175.328 -0.518 0.000 1.090 450 H CA 0.384 55.841 56.048 -0.985 0.000 1.431 450 H CB 1.229 29.771 29.762 -2.032 0.000 1.447 450 H HN 0.700 nan 8.280 nan 0.000 0.582 451 D N 3.466 123.276 120.400 -0.985 0.000 2.545 451 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 451 D C -0.854 175.086 176.300 -0.601 0.000 1.150 451 D CA 0.070 53.711 54.000 -0.598 0.000 1.046 451 D CB -0.449 40.091 40.800 -0.432 0.000 1.098 451 D HN 0.553 nan 8.370 nan 0.000 0.502 452 S N 0.218 115.703 115.700 -0.359 0.000 2.615 452 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 452 S C 0.283 174.838 174.600 -0.074 0.000 1.161 452 S CA -0.889 57.204 58.200 -0.178 0.000 0.817 452 S CB 0.835 64.002 63.200 -0.055 0.000 1.131 452 S HN 0.268 nan 8.310 nan 0.000 0.467 453 G N 0.418 109.189 108.800 -0.049 0.000 2.353 453 G HA2 0.328 4.288 3.960 -0.000 0.000 0.239 453 G HA3 0.328 4.288 3.960 -0.000 0.000 0.239 453 G C -0.507 174.401 174.900 0.014 0.000 1.295 453 G CA -0.111 44.981 45.100 -0.014 0.000 0.884 453 G HN 0.757 nan 8.290 nan 0.000 0.537 454 Y N 2.723 122.997 120.300 -0.044 0.000 2.511 454 Y HA 0.249 4.798 4.550 -0.000 0.000 0.332 454 Y C 1.218 177.093 175.900 -0.042 0.000 1.177 454 Y CA 0.663 58.746 58.100 -0.027 0.000 1.422 454 Y CB 0.798 39.255 38.460 -0.004 0.000 1.271 454 Y HN 0.854 nan 8.280 nan 0.000 0.550 455 S N 3.152 118.341 115.700 -0.851 0.000 3.550 455 S HA -0.216 4.254 4.470 -0.000 0.000 0.372 455 S C 0.466 174.824 174.600 -0.403 0.000 0.966 455 S CA 0.928 58.705 58.200 -0.705 0.000 1.229 455 S CB -1.660 61.052 63.200 -0.813 0.000 0.917 455 S HN 1.172 nan 8.310 nan 0.000 0.496 456 S N 0.096 115.572 115.700 -0.372 0.000 2.730 456 S HA 0.524 4.994 4.470 -0.000 0.000 0.244 456 S C 1.327 175.717 174.600 -0.350 0.000 1.022 456 S CA 0.544 58.572 58.200 -0.288 0.000 1.014 456 S CB 0.562 63.662 63.200 -0.168 0.000 0.963 456 S HN 2.180 nan 8.310 nan 0.000 0.540 457 G N 2.238 110.721 108.800 -0.527 0.000 2.198 457 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 457 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 457 G C -0.046 174.710 174.900 -0.240 0.000 1.025 457 G CA 0.109 44.943 45.100 -0.444 0.000 0.769 457 G HN 0.551 nan 8.290 nan 0.000 0.507 458 N N 1.736 120.274 118.700 -0.270 0.000 2.908 458 N HA 0.159 4.899 4.740 -0.000 0.000 0.316 458 N C 0.037 175.462 175.510 -0.143 0.000 1.619 458 N CA 0.037 53.000 53.050 -0.144 0.000 1.045 458 N CB 0.477 38.916 38.487 -0.079 0.000 1.357 458 N HN 0.681 nan 8.380 nan 0.000 0.501 459 D N 0.848 121.079 120.400 -0.282 0.000 2.400 459 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 459 D C 0.381 176.474 176.300 -0.346 0.000 1.157 459 D CA 0.728 54.455 54.000 -0.455 0.000 0.889 459 D CB 0.738 41.316 40.800 -0.370 0.000 1.199 459 D HN 0.386 nan 8.370 nan 0.000 0.436 460 H N -2.645 116.146 119.070 -0.465 0.000 3.008 460 H HA 0.589 5.145 4.556 -0.000 0.000 0.354 460 H C -1.426 173.847 175.328 -0.092 0.000 1.252 460 H CA -1.195 54.667 56.048 -0.310 0.000 1.117 460 H CB 0.755 30.188 29.762 -0.549 0.000 1.857 460 H HN 0.219 nan 8.280 nan 0.000 0.547 461 V N 2.269 122.349 119.914 0.277 0.000 2.487 461 V HA 0.143 4.263 4.120 -0.000 0.000 0.298 461 V C -0.224 176.113 176.094 0.406 0.000 1.028 461 V CA -0.801 61.707 62.300 0.347 0.000 0.860 461 V CB 1.790 33.868 31.823 0.426 0.000 0.991 461 V HN 0.583 nan 8.190 nan 0.000 0.427 462 L N 6.835 128.211 121.223 0.257 0.000 2.315 462 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 462 L C -0.325 176.501 176.870 -0.073 0.000 1.089 462 L CA 0.597 55.379 54.840 -0.096 0.000 0.833 462 L CB 0.328 42.148 42.059 -0.398 0.000 1.170 462 L HN 0.509 nan 8.230 nan 0.000 0.442 463 I N 6.085 126.638 120.570 -0.028 0.000 2.321 463 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 463 I C -0.755 175.387 176.117 0.043 0.000 0.998 463 I CA -0.647 60.654 61.300 0.001 0.000 1.227 463 I CB 1.444 39.497 38.000 0.088 0.000 1.368 463 I HN 0.265 nan 8.210 nan 0.000 0.466 464 V N 7.562 127.421 119.914 -0.092 0.000 2.444 464 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 464 V C -0.216 175.877 176.094 -0.002 0.000 1.022 464 V CA -0.600 61.596 62.300 -0.173 0.000 0.850 464 V CB 2.133 33.554 31.823 -0.670 0.000 0.992 464 V HN 0.401 nan 8.190 nan 0.000 0.426 465 V N 2.797 122.834 119.914 0.205 0.000 2.789 465 V HA 0.421 4.540 4.120 -0.000 0.000 0.311 465 V C -0.256 175.976 176.094 0.229 0.000 1.073 465 V CA -0.835 61.650 62.300 0.307 0.000 0.921 465 V CB 2.205 34.333 31.823 0.508 0.000 1.009 465 V HN 0.910 nan 8.190 nan 0.000 0.426 466 D N 2.639 123.160 120.400 0.201 0.000 2.531 466 D HA -0.063 4.576 4.640 -0.000 0.000 0.239 466 D C 1.491 177.876 176.300 0.143 0.000 1.144 466 D CA 0.949 55.039 54.000 0.150 0.000 0.869 466 D CB 1.434 42.320 40.800 0.143 0.000 1.160 466 D HN 0.758 nan 8.370 nan 0.000 0.484 467 S N 1.975 117.752 115.700 0.127 0.000 2.440 467 S HA -0.217 4.253 4.470 -0.000 0.000 0.238 467 S C 1.810 176.449 174.600 0.064 0.000 1.010 467 S CA 1.223 59.489 58.200 0.109 0.000 0.972 467 S CB -0.353 62.905 63.200 0.097 0.000 0.774 467 S HN 0.490 nan 8.310 nan 0.000 0.501 468 S N 0.855 116.584 115.700 0.048 0.000 2.489 468 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 468 S C 0.657 175.233 174.600 -0.039 0.000 0.995 468 S CA -0.119 58.089 58.200 0.013 0.000 0.934 468 S CB -0.215 62.998 63.200 0.023 0.000 0.771 468 S HN 0.317 nan 8.310 nan 0.000 0.522 469 K N 2.629 122.987 120.400 -0.069 0.000 2.095 469 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 469 K C -0.723 175.698 176.600 -0.298 0.000 0.977 469 K CA -0.363 55.755 56.287 -0.280 0.000 0.900 469 K CB 0.817 33.072 32.500 -0.409 0.000 1.060 469 K HN 0.375 nan 8.250 nan 0.000 0.449 470 D N 0.658 120.777 120.400 -0.469 0.000 2.938 470 D HA 0.053 4.693 4.640 -0.000 0.000 0.369 470 D C 0.004 176.106 176.300 -0.330 0.000 1.301 470 D CA -0.378 53.453 54.000 -0.282 0.000 0.805 470 D CB -0.284 40.417 40.800 -0.166 0.000 1.161 470 D HN 0.271 nan 8.370 nan 0.000 0.474 471 Y N -0.004 120.197 120.300 -0.166 0.000 2.293 471 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 471 Y C 1.173 176.782 175.900 -0.484 0.000 1.137 471 Y CA 0.301 58.175 58.100 -0.376 0.000 1.202 471 Y CB 0.170 38.292 38.460 -0.562 0.000 0.990 471 Y HN 0.019 nan 8.280 nan 0.000 0.537 472 V N 1.205 120.925 119.914 -0.323 0.000 2.656 472 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 472 V C -0.289 175.617 176.094 -0.314 0.000 1.051 472 V CA -1.675 60.320 62.300 -0.509 0.000 0.893 472 V CB 2.079 33.298 31.823 -1.007 0.000 0.999 472 V HN -0.142 nan 8.190 nan 0.000 0.426 473 K N 2.577 122.858 120.400 -0.198 0.000 2.118 473 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 473 K C 0.874 177.575 176.600 0.168 0.000 1.000 473 K CA -0.436 55.834 56.287 -0.028 0.000 0.929 473 K CB 1.344 33.789 32.500 -0.093 0.000 1.021 473 K HN 0.514 nan 8.250 nan 0.000 0.463 474 K N 0.828 121.274 120.400 0.076 0.000 2.148 474 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 474 K C 0.923 177.405 176.600 -0.195 0.000 1.050 474 K CA 1.677 57.817 56.287 -0.244 0.000 0.942 474 K CB 0.143 32.240 32.500 -0.672 0.000 0.724 474 K HN 0.582 nan 8.250 nan 0.000 0.446 475 D N -0.160 120.121 120.400 -0.199 0.000 2.339 475 D HA -0.056 4.584 4.640 -0.000 0.000 0.217 475 D C 0.182 176.048 176.300 -0.722 0.000 1.050 475 D CA -0.240 53.550 54.000 -0.350 0.000 0.856 475 D CB -0.680 40.003 40.800 -0.195 0.000 0.922 475 D HN -0.040 nan 8.370 nan 0.000 0.518 476 C N 1.257 120.325 119.300 -0.387 0.000 2.629 476 C HA 0.181 4.641 4.460 -0.000 0.000 0.410 476 C C 0.761 175.554 174.990 -0.328 0.000 1.339 476 C CA -0.361 58.456 59.018 -0.336 0.000 1.810 476 C CB -1.333 26.302 27.740 -0.175 0.000 2.549 476 C HN 0.360 nan 8.230 nan 0.000 0.589 477 Y N 2.993 123.360 120.300 0.112 0.000 2.458 477 Y HA 0.215 4.765 4.550 -0.000 0.000 0.256 477 Y C 1.069 177.039 175.900 0.117 0.000 1.159 477 Y CA -0.242 57.938 58.100 0.133 0.000 1.261 477 Y CB -0.031 38.490 38.460 0.102 0.000 1.119 477 Y HN 0.797 nan 8.280 nan 0.000 0.524 478 Q N -0.745 119.165 119.800 0.184 0.000 2.574 478 Q HA 0.341 4.681 4.340 -0.000 0.000 0.265 478 Q C -1.661 174.420 176.000 0.134 0.000 0.975 478 Q CA -0.746 55.158 55.803 0.168 0.000 0.923 478 Q CB 0.764 29.585 28.738 0.139 0.000 1.518 478 Q HN 0.138 nan 8.270 nan 0.000 0.401 479 I N 2.834 123.525 120.570 0.201 0.000 2.452 479 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 479 I C -0.030 176.191 176.117 0.174 0.000 1.079 479 I CA -0.136 61.253 61.300 0.148 0.000 1.387 479 I CB 0.432 38.505 38.000 0.120 0.000 1.404 479 I HN 0.610 nan 8.210 nan 0.000 0.522 480 D N 4.535 124.997 120.400 0.103 0.000 2.371 480 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 480 D C 0.172 176.517 176.300 0.074 0.000 1.218 480 D CA 0.020 54.046 54.000 0.044 0.000 0.945 480 D CB 0.684 41.436 40.800 -0.079 0.000 1.137 480 D HN 0.393 nan 8.370 nan 0.000 0.464 481 T N 1.016 115.571 114.554 0.001 0.000 2.853 481 T HA 0.077 4.427 4.350 -0.000 0.000 0.298 481 T C -0.189 174.433 174.700 -0.129 0.000 0.978 481 T CA 0.230 62.324 62.100 -0.011 0.000 1.152 481 T CB -0.130 68.706 68.868 -0.053 0.000 0.914 481 T HN 0.181 nan 8.240 nan 0.000 0.539 482 H N 2.109 121.097 119.070 -0.137 0.000 2.623 482 H HA 0.270 4.826 4.556 -0.000 0.000 0.299 482 H C 0.711 175.905 175.328 -0.224 0.000 1.052 482 H CA -0.782 55.155 56.048 -0.185 0.000 1.231 482 H CB 0.523 30.169 29.762 -0.193 0.000 1.389 482 H HN 0.715 nan 8.280 nan 0.000 0.469 483 E N 0.000 120.058 120.200 -0.237 0.000 2.725 483 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 483 E CA 0.000 56.185 56.400 -0.358 0.000 0.976 483 E CB 0.000 29.358 29.700 -0.570 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440