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_D 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 -0.015 0.000 1.003 27 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 27 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 28 K N 1.139 121.529 120.400 -0.017 0.000 2.542 28 K HA 0.117 4.437 4.320 0.000 0.000 0.276 28 K C -0.005 176.582 176.600 -0.022 0.000 0.963 28 K CA 0.422 56.695 56.287 -0.023 0.000 0.975 28 K CB 0.472 32.954 32.500 -0.030 0.000 0.901 28 K HN 0.582 nan 8.250 nan 0.000 0.506 29 T N 1.694 116.227 114.554 -0.034 0.000 2.897 29 T HA 0.181 4.531 4.350 0.000 0.000 0.294 29 T C -0.265 174.404 174.700 -0.052 0.000 1.004 29 T CA -0.280 61.800 62.100 -0.033 0.000 1.106 29 T CB 0.129 68.968 68.868 -0.049 0.000 0.949 29 T HN 0.519 nan 8.240 nan 0.000 0.520 30 Y N 4.553 124.768 120.300 -0.141 0.000 2.496 30 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 30 Y C -0.458 175.272 175.900 -0.284 0.000 1.080 30 Y CA -0.930 57.061 58.100 -0.181 0.000 1.355 30 Y CB 0.098 38.471 38.460 -0.146 0.000 1.193 30 Y HN 0.369 nan 8.280 nan 0.000 0.523 31 I N 10.506 130.462 120.570 -1.023 0.000 2.306 31 I HA 0.191 4.361 4.170 0.000 0.000 0.288 31 I C -1.816 173.340 176.117 -1.603 0.000 1.036 31 I CA -2.690 57.843 61.300 -1.277 0.000 1.221 31 I CB 1.169 38.565 38.000 -1.006 0.000 1.385 31 I HN 0.567 nan 8.210 nan 0.000 0.472 32 P HA -0.144 nan 4.420 nan 0.000 0.215 32 P C 1.288 178.269 177.300 -0.530 0.000 1.157 32 P CA 1.712 64.417 63.100 -0.660 0.000 0.868 32 P CB -0.038 31.818 31.700 0.260 0.000 0.788 33 W N -0.071 121.135 121.300 -0.157 0.000 2.961 33 W HA 0.085 4.745 4.660 0.000 0.000 0.240 33 W C 1.551 177.982 176.519 -0.147 0.000 1.305 33 W CA 0.659 57.962 57.345 -0.071 0.000 1.465 33 W CB -2.064 27.353 29.460 -0.072 0.000 1.135 33 W HN -0.038 nan 8.180 nan 0.000 0.688 34 S N 0.140 115.622 115.700 -0.363 0.000 2.481 34 S HA -0.142 4.328 4.470 0.000 0.000 0.231 34 S C 1.376 175.879 174.600 -0.163 0.000 0.996 34 S CA 0.891 58.947 58.200 -0.240 0.000 0.942 34 S CB -0.596 62.397 63.200 -0.346 0.000 0.768 34 S HN 0.327 nan 8.310 nan 0.000 0.520 35 N N 1.836 120.390 118.700 -0.242 0.000 2.336 35 N HA 0.323 5.063 4.740 0.000 0.000 0.189 35 N C 0.880 176.399 175.510 0.015 0.000 1.113 35 N CA 0.858 53.811 53.050 -0.161 0.000 0.858 35 N CB 0.661 38.949 38.487 -0.332 0.000 0.970 35 N HN 0.676 nan 8.380 nan 0.000 0.471 36 G N 1.119 109.970 108.800 0.084 0.000 2.479 36 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 36 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 36 G C -0.708 174.382 174.900 0.317 0.000 1.295 36 G CA -0.728 44.477 45.100 0.175 0.000 0.922 36 G HN 0.322 nan 8.290 nan 0.000 0.582 37 K N -0.475 120.052 120.400 0.212 0.000 2.149 37 K HA 0.636 4.956 4.320 0.000 0.000 0.245 37 K C 0.457 177.133 176.600 0.126 0.000 1.024 37 K CA -0.694 55.706 56.287 0.188 0.000 0.899 37 K CB 0.789 33.332 32.500 0.072 0.000 1.038 37 K HN 0.492 nan 8.250 nan 0.000 0.496 38 L N 1.252 122.484 121.223 0.015 0.000 2.397 38 L HA 0.285 4.625 4.340 0.000 0.000 0.271 38 L C -0.357 176.483 176.870 -0.050 0.000 1.148 38 L CA -0.704 54.041 54.840 -0.157 0.000 0.825 38 L CB 1.122 43.007 42.059 -0.290 0.000 1.117 38 L HN 0.433 nan 8.230 nan 0.000 0.456 39 V N 2.382 122.265 119.914 -0.051 0.000 3.114 39 V HA 0.265 4.385 4.120 0.000 0.000 0.308 39 V C -0.244 175.850 176.094 0.001 0.000 1.168 39 V CA -0.784 61.516 62.300 0.001 0.000 1.015 39 V CB 2.477 34.315 31.823 0.024 0.000 1.050 39 V HN 0.351 nan 8.190 nan 0.000 0.433 40 V N 2.439 122.359 119.914 0.011 0.000 2.326 40 V HA 0.165 4.285 4.120 0.000 0.000 0.249 40 V C 0.997 177.123 176.094 0.053 0.000 1.114 40 V CA 0.288 62.593 62.300 0.008 0.000 1.028 40 V CB 0.596 32.424 31.823 0.008 0.000 1.170 40 V HN 0.997 nan 8.190 nan 0.000 0.494 41 S N 3.203 118.977 115.700 0.124 0.000 2.536 41 S HA -0.141 4.329 4.470 0.000 0.000 0.294 41 S C 1.660 176.314 174.600 0.089 0.000 1.289 41 S CA 0.539 58.826 58.200 0.146 0.000 1.035 41 S CB 0.427 63.874 63.200 0.411 0.000 0.783 41 S HN 0.930 nan 8.310 nan 0.000 0.497 42 E N 2.509 122.728 120.200 0.032 0.000 2.049 42 E HA -0.240 4.110 4.350 0.000 0.000 0.198 42 E C 1.850 178.485 176.600 0.058 0.000 1.007 42 E CA 2.119 58.536 56.400 0.027 0.000 0.809 42 E CB -0.558 29.140 29.700 -0.005 0.000 0.749 42 E HN 0.903 nan 8.360 nan 0.000 0.450 43 E N 0.859 121.120 120.200 0.102 0.000 2.267 43 E HA -0.144 4.206 4.350 0.000 0.000 0.197 43 E C 1.039 177.688 176.600 0.082 0.000 0.998 43 E CA 1.320 57.787 56.400 0.112 0.000 0.830 43 E CB -1.003 28.809 29.700 0.187 0.000 0.751 43 E HN 0.386 nan 8.360 nan 0.000 0.491 44 G N 1.328 110.177 108.800 0.081 0.000 2.341 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.278 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.278 44 G C 0.545 175.437 174.900 -0.013 0.000 1.111 44 G CA 0.447 45.567 45.100 0.033 0.000 0.982 44 G HN 0.415 nan 8.290 nan 0.000 0.502 45 R N -2.050 118.426 120.500 -0.039 0.000 2.769 45 R HA 0.232 4.572 4.340 0.000 0.000 0.191 45 R C 0.173 176.201 176.300 -0.454 0.000 0.881 45 R CA 0.276 56.198 56.100 -0.297 0.000 1.133 45 R CB 0.683 30.693 30.300 -0.484 0.000 1.607 45 R HN 0.407 nan 8.270 nan 0.000 0.613 46 Y N 0.581 120.951 120.300 0.116 0.000 2.630 46 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 46 Y C 0.172 176.147 175.900 0.125 0.000 1.051 46 Y CA -1.083 57.110 58.100 0.155 0.000 1.121 46 Y CB 1.203 39.776 38.460 0.187 0.000 1.299 46 Y HN -0.225 nan 8.280 nan 0.000 0.498 47 L N 1.447 122.837 121.223 0.279 0.000 2.365 47 L HA 0.667 5.007 4.340 0.000 0.000 0.267 47 L C -0.588 176.494 176.870 0.354 0.000 1.033 47 L CA -0.910 54.009 54.840 0.131 0.000 0.802 47 L CB 1.788 43.793 42.059 -0.090 0.000 1.267 47 L HN 0.753 nan 8.230 nan 0.000 0.457 48 K N -1.374 119.134 120.400 0.179 0.000 2.617 48 K HA 0.472 4.792 4.320 0.000 0.000 0.293 48 K C -1.429 175.142 176.600 -0.048 0.000 1.034 48 K CA -1.005 55.404 56.287 0.203 0.000 0.884 48 K CB 1.429 34.143 32.500 0.357 0.000 1.541 48 K HN 0.368 nan 8.250 nan 0.000 0.409 49 H N 0.394 119.567 119.070 0.172 0.000 2.517 49 H HA 0.098 4.654 4.556 0.000 0.000 0.346 49 H C 0.489 175.867 175.328 0.082 0.000 1.222 49 H CA -0.401 55.716 56.048 0.116 0.000 1.314 49 H CB 1.970 31.810 29.762 0.129 0.000 1.609 49 H HN 0.929 nan 8.280 nan 0.000 0.571 50 E N 1.168 121.483 120.200 0.193 0.000 2.086 50 E HA -0.252 4.098 4.350 0.000 0.000 0.200 50 E C 0.865 177.517 176.600 0.087 0.000 1.012 50 E CA 1.791 58.255 56.400 0.107 0.000 0.812 50 E CB 0.031 29.783 29.700 0.087 0.000 0.743 50 E HN 0.610 nan 8.360 nan 0.000 0.453 51 N N -0.579 118.185 118.700 0.106 0.000 2.421 51 N HA 0.028 4.768 4.740 0.000 0.000 0.201 51 N C 0.991 176.543 175.510 0.071 0.000 1.198 51 N CA 1.032 54.125 53.050 0.071 0.000 0.838 51 N CB 0.308 38.831 38.487 0.059 0.000 1.011 51 N HN 0.323 nan 8.380 nan 0.000 0.463 52 G N -1.341 107.507 108.800 0.079 0.000 2.225 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 52 G C 0.161 175.169 174.900 0.181 0.000 0.988 52 G CA 0.399 45.519 45.100 0.033 0.000 0.625 52 G HN 0.478 nan 8.290 nan 0.000 0.527 53 T N 3.976 118.670 114.554 0.233 0.000 2.908 53 T HA 0.412 4.762 4.350 0.000 0.000 0.301 53 T C -1.991 172.951 174.700 0.403 0.000 1.019 53 T CA 0.257 62.528 62.100 0.285 0.000 1.152 53 T CB 1.308 70.321 68.868 0.242 0.000 0.966 53 T HN 0.214 nan 8.240 nan 0.000 0.540 54 P HA 0.311 nan 4.420 nan 0.000 0.275 54 P C -0.910 176.377 177.300 -0.021 0.000 1.228 54 P CA -0.489 62.534 63.100 -0.128 0.000 0.786 54 P CB 0.361 31.446 31.700 -1.026 0.000 0.927 55 F N 3.817 123.658 119.950 -0.182 0.000 2.676 55 F HA 0.433 4.960 4.527 0.000 0.000 0.371 55 F C -1.315 174.556 175.800 0.119 0.000 1.141 55 F CA -1.313 56.691 58.000 0.007 0.000 1.133 55 F CB 0.104 39.059 39.000 -0.076 0.000 1.376 55 F HN 0.078 nan 8.300 nan 0.000 0.491 56 F N 6.792 126.490 119.950 -0.421 0.000 2.471 56 F HA 0.177 4.704 4.527 0.000 0.000 0.365 56 F C -0.264 175.326 175.800 -0.350 0.000 1.095 56 F CA -0.400 57.528 58.000 -0.120 0.000 1.174 56 F CB 0.321 39.311 39.000 -0.017 0.000 1.105 56 F HN 0.541 nan 8.300 nan 0.000 0.535 57 W N 9.706 130.564 121.300 -0.736 0.000 2.419 57 W HA 0.371 5.031 4.660 0.000 0.000 0.312 57 W C -1.942 174.350 176.519 -0.378 0.000 1.323 57 W CA -1.059 55.996 57.345 -0.483 0.000 1.293 57 W CB 1.028 30.418 29.460 -0.116 0.000 1.324 57 W HN 0.478 nan 8.180 nan 0.000 0.512 58 L N 7.707 128.981 121.223 0.084 0.000 2.442 58 L HA 0.583 4.923 4.340 0.000 0.000 0.261 58 L C -0.023 177.005 176.870 0.263 0.000 1.000 58 L CA -0.208 54.789 54.840 0.262 0.000 0.882 58 L CB 0.944 43.095 42.059 0.152 0.000 1.207 58 L HN 0.471 nan 8.230 nan 0.000 0.443 59 G N 2.380 111.417 108.800 0.395 0.000 2.389 59 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 59 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 59 G C -0.909 174.155 174.900 0.272 0.000 1.137 59 G CA -0.307 44.959 45.100 0.276 0.000 0.870 59 G HN 0.447 nan 8.290 nan 0.000 0.496 60 E N -0.010 120.187 120.200 -0.004 0.000 2.222 60 E HA 0.499 4.849 4.350 0.000 0.000 0.267 60 E C -0.593 175.900 176.600 -0.178 0.000 0.963 60 E CA -0.478 55.791 56.400 -0.218 0.000 0.837 60 E CB 1.781 31.218 29.700 -0.438 0.000 1.183 60 E HN 0.253 nan 8.360 nan 0.000 0.403 61 T N 1.557 115.955 114.554 -0.260 0.000 2.821 61 T HA 0.533 4.883 4.350 0.000 0.000 0.307 61 T C 0.109 174.410 174.700 -0.665 0.000 1.034 61 T CA -0.511 61.213 62.100 -0.626 0.000 0.953 61 T CB 0.739 69.153 68.868 -0.755 0.000 0.968 61 T HN 0.420 nan 8.240 nan 0.000 0.462 62 G N 1.398 109.843 108.800 -0.591 0.000 4.959 62 G HA2 0.277 4.237 3.960 0.000 0.000 0.297 62 G HA3 0.277 4.237 3.960 0.000 0.000 0.297 62 G C 0.718 175.527 174.900 -0.151 0.000 1.351 62 G CA -0.772 44.099 45.100 -0.382 0.000 1.016 62 G HN 0.865 nan 8.290 nan 0.000 0.592 63 W N 0.306 121.503 121.300 -0.173 0.000 2.290 63 W HA -0.168 4.492 4.660 0.000 0.000 0.318 63 W C 1.768 178.215 176.519 -0.120 0.000 1.248 63 W CA 0.501 57.729 57.345 -0.195 0.000 1.263 63 W CB -0.047 29.198 29.460 -0.360 0.000 1.147 63 W HN 0.241 nan 8.180 nan 0.000 0.494 64 L N 0.658 122.001 121.223 0.200 0.000 2.728 64 L HA 0.072 4.412 4.340 0.000 0.000 0.235 64 L C 1.888 178.733 176.870 -0.042 0.000 1.197 64 L CA -0.562 54.349 54.840 0.118 0.000 0.992 64 L CB -0.525 41.606 42.059 0.120 0.000 1.263 64 L HN 0.048 nan 8.230 nan 0.000 0.484 65 L N 2.020 123.190 121.223 -0.089 0.000 2.012 65 L HA -0.079 4.261 4.340 0.000 0.000 0.210 65 L C -0.613 175.996 176.870 -0.435 0.000 1.073 65 L CA 2.321 56.781 54.840 -0.633 0.000 0.748 65 L CB -1.159 40.670 42.059 -0.382 0.000 0.891 65 L HN 0.130 nan 8.230 nan 0.000 0.431 66 P HA -0.054 nan 4.420 nan 0.000 0.222 66 P C 0.995 178.186 177.300 -0.182 0.000 1.153 66 P CA 1.150 64.138 63.100 -0.186 0.000 0.798 66 P CB 0.147 31.739 31.700 -0.180 0.000 0.796 67 E N -0.972 119.141 120.200 -0.144 0.000 2.216 67 E HA 0.070 4.420 4.350 0.000 0.000 0.192 67 E C 1.869 178.373 176.600 -0.160 0.000 0.973 67 E CA 0.765 57.108 56.400 -0.094 0.000 0.851 67 E CB -0.175 29.513 29.700 -0.019 0.000 0.804 67 E HN 0.158 nan 8.360 nan 0.000 0.477 68 R N -0.492 119.868 120.500 -0.234 0.000 2.344 68 R HA 0.321 4.661 4.340 0.000 0.000 0.209 68 R C 0.004 176.108 176.300 -0.326 0.000 0.886 68 R CA -0.041 55.911 56.100 -0.247 0.000 1.040 68 R CB 0.657 30.850 30.300 -0.179 0.000 1.114 68 R HN 0.059 nan 8.270 nan 0.000 0.547 69 L N 2.326 123.300 121.223 -0.416 0.000 2.334 69 L HA 0.280 4.620 4.340 0.000 0.000 0.275 69 L C -0.093 176.692 176.870 -0.142 0.000 1.036 69 L CA -1.019 53.611 54.840 -0.349 0.000 0.807 69 L CB 1.241 42.958 42.059 -0.569 0.000 1.231 69 L HN 0.121 nan 8.230 nan 0.000 0.438 70 N N 1.511 120.145 118.700 -0.110 0.000 2.514 70 N HA 0.275 5.015 4.740 0.000 0.000 0.299 70 N C 0.663 176.362 175.510 0.316 0.000 1.292 70 N CA -0.522 52.515 53.050 -0.022 0.000 0.963 70 N CB 0.411 38.767 38.487 -0.218 0.000 1.124 70 N HN 0.332 nan 8.380 nan 0.000 0.580 71 R N -0.973 119.741 120.500 0.356 0.000 2.073 71 R HA -0.063 4.277 4.340 0.000 0.000 0.234 71 R C 0.908 177.374 176.300 0.277 0.000 1.134 71 R CA 1.726 57.947 56.100 0.202 0.000 0.952 71 R CB -0.399 29.742 30.300 -0.265 0.000 0.850 71 R HN 0.593 nan 8.270 nan 0.000 0.433 72 D N 0.601 121.104 120.400 0.173 0.000 2.078 72 D HA -0.147 4.493 4.640 0.000 0.000 0.193 72 D C 1.830 178.265 176.300 0.226 0.000 0.990 72 D CA 1.307 55.407 54.000 0.168 0.000 0.827 72 D CB -0.257 40.596 40.800 0.088 0.000 0.975 72 D HN 0.302 nan 8.370 nan 0.000 0.451 73 E N 0.786 121.111 120.200 0.207 0.000 2.085 73 E HA -0.163 4.187 4.350 0.000 0.000 0.194 73 E C 2.109 178.882 176.600 0.288 0.000 0.994 73 E CA 1.140 57.724 56.400 0.306 0.000 0.801 73 E CB -0.118 29.719 29.700 0.229 0.000 0.743 73 E HN 0.202 nan 8.360 nan 0.000 0.453 74 A N 1.568 124.491 122.820 0.170 0.000 1.908 74 A HA -0.248 4.072 4.320 0.000 0.000 0.218 74 A C 2.171 179.877 177.584 0.204 0.000 1.181 74 A CA 1.470 53.578 52.037 0.118 0.000 0.627 74 A CB -0.370 18.709 19.000 0.131 0.000 0.818 74 A HN 0.144 nan 8.150 nan 0.000 0.445 75 E N -1.038 119.312 120.200 0.250 0.000 2.072 75 E HA -0.205 4.145 4.350 0.000 0.000 0.191 75 E C 1.831 178.571 176.600 0.235 0.000 0.985 75 E CA 1.546 58.063 56.400 0.195 0.000 0.801 75 E CB -0.431 29.404 29.700 0.225 0.000 0.750 75 E HN 0.688 nan 8.360 nan 0.000 0.452 76 Y N 0.582 121.001 120.300 0.199 0.000 2.114 76 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 76 Y C 2.341 178.411 175.900 0.283 0.000 1.143 76 Y CA 2.242 60.476 58.100 0.223 0.000 1.135 76 Y CB -1.015 37.604 38.460 0.265 0.000 0.980 76 Y HN 0.148 nan 8.280 nan 0.000 0.499 77 Y N 0.454 120.905 120.300 0.251 0.000 2.081 77 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 77 Y C 2.122 178.044 175.900 0.036 0.000 1.163 77 Y CA 2.313 60.509 58.100 0.160 0.000 1.135 77 Y CB -0.832 37.682 38.460 0.089 0.000 0.970 77 Y HN 0.205 nan 8.280 nan 0.000 0.498 78 L N -0.098 121.072 121.223 -0.088 0.000 2.017 78 L HA -0.206 4.134 4.340 0.000 0.000 0.208 78 L C 2.556 179.328 176.870 -0.164 0.000 1.073 78 L CA 1.802 56.529 54.840 -0.188 0.000 0.745 78 L CB -0.737 41.300 42.059 -0.037 0.000 0.894 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 E N 0.025 120.169 120.200 -0.093 0.000 2.058 79 E HA -0.247 4.103 4.350 0.000 0.000 0.194 79 E C 2.222 178.747 176.600 -0.125 0.000 0.997 79 E CA 1.488 57.842 56.400 -0.076 0.000 0.801 79 E CB -0.064 29.625 29.700 -0.019 0.000 0.746 79 E HN 0.313 nan 8.360 nan 0.000 0.450 80 Q N -0.212 119.457 119.800 -0.219 0.000 2.084 80 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 80 Q C 2.594 178.547 176.000 -0.078 0.000 0.978 80 Q CA 1.524 57.219 55.803 -0.179 0.000 0.844 80 Q CB -1.045 27.528 28.738 -0.275 0.000 0.898 80 Q HN 0.416 nan 8.270 nan 0.000 0.426 81 C N 1.192 120.400 119.300 -0.154 0.000 2.413 81 C HA -0.120 4.340 4.460 0.000 0.000 0.277 81 C C 2.734 177.728 174.990 0.008 0.000 1.265 81 C CA 0.740 59.720 59.018 -0.063 0.000 1.752 81 C CB -0.753 26.807 27.740 -0.301 0.000 1.998 81 C HN 0.532 nan 8.230 nan 0.000 0.489 82 K N 0.844 121.214 120.400 -0.051 0.000 2.009 82 K HA -0.168 4.152 4.320 0.000 0.000 0.210 82 K C 2.249 178.815 176.600 -0.057 0.000 1.049 82 K CA 1.460 57.727 56.287 -0.033 0.000 0.929 82 K CB -0.280 32.199 32.500 -0.034 0.000 0.714 82 K HN 0.454 nan 8.250 nan 0.000 0.440 83 R N 0.116 120.577 120.500 -0.066 0.000 2.211 83 R HA -0.109 4.231 4.340 0.000 0.000 0.240 83 R C 1.638 177.861 176.300 -0.128 0.000 1.144 83 R CA 1.246 57.298 56.100 -0.079 0.000 0.992 83 R CB -0.160 30.104 30.300 -0.060 0.000 0.869 83 R HN 0.192 nan 8.270 nan 0.000 0.462 84 R N -0.421 119.989 120.500 -0.149 0.000 2.515 84 R HA 0.130 4.470 4.340 0.000 0.000 0.294 84 R C 0.748 176.786 176.300 -0.437 0.000 1.021 84 R CA 0.397 56.325 56.100 -0.287 0.000 1.081 84 R CB 0.935 31.036 30.300 -0.331 0.000 1.263 84 R HN 0.374 nan 8.270 nan 0.000 0.557 85 G N 0.270 108.893 108.800 -0.295 0.000 2.234 85 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 85 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 85 G C -0.073 174.669 174.900 -0.264 0.000 0.987 85 G CA -0.054 44.863 45.100 -0.306 0.000 0.625 85 G HN 0.319 nan 8.290 nan 0.000 0.532 86 Y N 1.485 121.702 120.300 -0.138 0.000 2.610 86 Y HA 0.347 4.897 4.550 0.000 0.000 0.332 86 Y C 1.432 177.308 175.900 -0.040 0.000 1.201 86 Y CA 0.601 58.647 58.100 -0.090 0.000 1.465 86 Y CB 0.668 39.062 38.460 -0.109 0.000 1.283 86 Y HN 0.396 nan 8.280 nan 0.000 0.563 87 N N -0.576 118.206 118.700 0.138 0.000 2.184 87 N HA 0.187 4.927 4.740 0.000 0.000 0.234 87 N C -1.523 174.107 175.510 0.201 0.000 1.282 87 N CA 0.025 53.192 53.050 0.195 0.000 0.877 87 N CB 0.339 38.970 38.487 0.240 0.000 1.184 87 N HN 0.225 nan 8.380 nan 0.000 0.510 88 V N 1.697 121.619 119.914 0.013 0.000 2.610 88 V HA 0.336 4.456 4.120 0.000 0.000 0.288 88 V C -1.145 174.890 176.094 -0.097 0.000 1.055 88 V CA -0.691 61.517 62.300 -0.153 0.000 0.902 88 V CB 1.797 33.142 31.823 -0.798 0.000 1.030 88 V HN 0.062 nan 8.190 nan 0.000 0.448 89 I N 4.243 124.781 120.570 -0.054 0.000 2.291 89 I HA 0.363 4.533 4.170 0.000 0.000 0.290 89 I C 0.483 176.501 176.117 -0.165 0.000 1.050 89 I CA -0.145 61.115 61.300 -0.067 0.000 1.245 89 I CB 1.276 39.286 38.000 0.016 0.000 1.405 89 I HN 0.677 nan 8.210 nan 0.000 0.478 90 Q N 5.720 125.350 119.800 -0.284 0.000 2.314 90 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 90 Q C -0.230 175.439 176.000 -0.552 0.000 0.975 90 Q CA -0.297 55.203 55.803 -0.504 0.000 0.933 90 Q CB 1.873 30.247 28.738 -0.607 0.000 1.195 90 Q HN 0.600 nan 8.270 nan 0.000 0.426 91 V N -0.021 119.758 119.914 -0.225 0.000 3.040 91 V HA 0.425 4.545 4.120 0.000 0.000 0.312 91 V C -0.979 175.289 176.094 0.290 0.000 1.115 91 V CA -1.223 61.093 62.300 0.027 0.000 0.998 91 V CB 2.154 33.958 31.823 -0.031 0.000 1.042 91 V HN 0.682 nan 8.190 nan 0.000 0.433 92 Q N 1.353 121.362 119.800 0.349 0.000 2.406 92 Q HA 0.316 4.656 4.340 0.000 0.000 0.242 92 Q C 0.812 176.958 176.000 0.243 0.000 1.036 92 Q CA -0.169 55.818 55.803 0.307 0.000 0.904 92 Q CB 1.369 30.191 28.738 0.140 0.000 1.244 92 Q HN 0.903 nan 8.270 nan 0.000 0.478 93 T N 1.943 116.674 114.554 0.296 0.000 2.737 93 T HA -0.112 4.238 4.350 0.000 0.000 0.269 93 T C 0.561 175.477 174.700 0.360 0.000 1.040 93 T CA 1.253 63.552 62.100 0.332 0.000 1.142 93 T CB 0.070 69.232 68.868 0.490 0.000 0.861 93 T HN 0.389 nan 8.240 nan 0.000 0.456 94 L N 1.493 122.927 121.223 0.352 0.000 2.464 94 L HA 0.415 4.755 4.340 0.000 0.000 0.266 94 L C 0.199 177.207 176.870 0.230 0.000 0.965 94 L CA -0.883 54.106 54.840 0.248 0.000 0.833 94 L CB 2.146 44.338 42.059 0.222 0.000 1.296 94 L HN -0.008 nan 8.230 nan 0.000 0.405 95 N N 0.511 119.294 118.700 0.138 0.000 2.273 95 N HA 0.090 4.830 4.740 0.000 0.000 0.192 95 N C -0.272 175.308 175.510 0.116 0.000 1.132 95 N CA -0.167 52.953 53.050 0.117 0.000 0.887 95 N CB 0.332 38.797 38.487 -0.035 0.000 1.048 95 N HN 0.617 nan 8.380 nan 0.000 0.490 96 N N -1.157 117.581 118.700 0.063 0.000 2.357 96 N HA 0.502 5.242 4.740 0.000 0.000 0.284 96 N C -1.887 173.617 175.510 -0.009 0.000 1.236 96 N CA -0.874 52.197 53.050 0.036 0.000 0.774 96 N CB 3.165 41.657 38.487 0.007 0.000 1.534 96 N HN -0.267 nan 8.380 nan 0.000 0.478 97 V N 2.457 122.360 119.914 -0.018 0.000 2.284 97 V HA 0.409 4.529 4.120 0.000 0.000 0.274 97 V C -1.798 174.244 176.094 -0.088 0.000 1.023 97 V CA -0.947 61.306 62.300 -0.077 0.000 0.808 97 V CB 0.322 32.121 31.823 -0.040 0.000 1.035 97 V HN 0.641 nan 8.190 nan 0.000 0.445 98 P HA 0.574 nan 4.420 nan 0.000 0.297 98 P C -0.232 177.013 177.300 -0.092 0.000 1.307 98 P CA -0.432 62.590 63.100 -0.129 0.000 0.773 98 P CB 1.353 32.984 31.700 -0.115 0.000 1.265 102 I N -0.258 120.167 120.570 -0.241 0.000 2.315 102 I HA -0.245 3.925 4.170 0.000 0.000 0.251 102 I C 0.771 176.694 176.117 -0.324 0.000 1.125 102 I CA 1.475 62.586 61.300 -0.316 0.000 1.392 102 I CB -0.062 37.670 38.000 -0.447 0.000 1.065 102 I HN 0.542 nan 8.210 nan 0.000 0.424 103 Y N 1.364 121.555 120.300 -0.181 0.000 2.616 103 Y HA 0.140 4.690 4.550 0.000 0.000 0.296 103 Y C 1.641 177.474 175.900 -0.111 0.000 1.154 103 Y CA 0.716 58.739 58.100 -0.129 0.000 1.325 103 Y CB -0.495 37.900 38.460 -0.108 0.000 1.007 103 Y HN 0.359 nan 8.280 nan 0.000 0.542 104 G N 0.526 109.311 108.800 -0.025 0.000 2.303 104 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 104 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 104 G C -0.496 174.319 174.900 -0.142 0.000 1.106 104 G CA -0.479 44.556 45.100 -0.108 0.000 0.900 104 G HN 0.170 nan 8.290 nan 0.000 0.495 105 Q N -0.574 119.173 119.800 -0.089 0.000 2.333 105 Q HA 0.501 4.841 4.340 0.000 0.000 0.267 105 Q C -0.139 175.829 176.000 -0.053 0.000 1.012 105 Q CA -0.733 55.044 55.803 -0.043 0.000 0.824 105 Q CB 1.445 30.221 28.738 0.064 0.000 1.290 105 Q HN 0.418 nan 8.270 nan 0.000 0.449 106 Y N 0.457 120.757 120.300 0.001 0.000 2.397 106 Y HA 0.066 4.616 4.550 0.000 0.000 0.335 106 Y C 1.523 177.299 175.900 -0.206 0.000 1.213 106 Y CA 0.079 58.120 58.100 -0.099 0.000 1.391 106 Y CB 0.633 39.039 38.460 -0.089 0.000 1.293 106 Y HN 0.543 nan 8.280 nan 0.000 0.557 110 D N 0.642 120.883 120.400 -0.266 0.000 3.453 110 D HA 0.478 5.118 4.640 0.000 0.000 0.312 110 D C 1.062 177.184 176.300 -0.296 0.000 1.349 110 D CA 1.109 54.965 54.000 -0.240 0.000 0.739 110 D CB 0.380 41.070 40.800 -0.182 0.000 1.312 110 D HN 0.745 nan 8.370 nan 0.000 0.628 111 G N 0.875 109.463 108.800 -0.352 0.000 2.547 111 G HA2 -0.365 3.595 3.960 0.000 0.000 0.271 111 G HA3 -0.365 3.595 3.960 0.000 0.000 0.271 111 G C 0.334 174.838 174.900 -0.660 0.000 1.209 111 G CA 0.248 45.104 45.100 -0.406 0.000 0.959 111 G HN 0.294 nan 8.290 nan 0.000 0.563 112 Y N 1.938 122.019 120.300 -0.364 0.000 2.547 112 Y HA 0.365 4.915 4.550 0.000 0.000 0.325 112 Y C 1.304 176.903 175.900 -0.502 0.000 1.165 112 Y CA 0.299 58.136 58.100 -0.439 0.000 1.300 112 Y CB 0.058 38.444 38.460 -0.123 0.000 1.126 112 Y HN 0.392 nan 8.280 nan 0.000 0.513 113 N N 0.456 118.865 118.700 -0.485 0.000 2.546 113 N HA 0.115 4.855 4.740 0.000 0.000 0.238 113 N C -0.723 174.518 175.510 -0.449 0.000 0.984 113 N CA -0.407 52.461 53.050 -0.303 0.000 0.935 113 N CB 0.080 38.472 38.487 -0.158 0.000 1.122 113 N HN 0.102 nan 8.380 nan 0.000 0.510 114 F N 1.486 121.368 119.950 -0.113 0.000 2.664 114 F HA 0.145 4.672 4.527 0.000 0.000 0.301 114 F C 1.902 177.682 175.800 -0.033 0.000 1.126 114 F CA -0.362 57.541 58.000 -0.162 0.000 1.373 114 F CB 0.194 38.989 39.000 -0.341 0.000 1.042 114 F HN 0.245 nan 8.300 nan 0.000 0.535 115 K N 0.429 120.879 120.400 0.084 0.000 2.015 115 K HA -0.217 4.103 4.320 0.000 0.000 0.216 115 K C 1.092 177.733 176.600 0.069 0.000 1.052 115 K CA 1.935 58.264 56.287 0.071 0.000 0.937 115 K CB -0.934 31.582 32.500 0.028 0.000 0.719 115 K HN 0.549 nan 8.250 nan 0.000 0.446 116 N N -0.295 118.431 118.700 0.044 0.000 2.380 116 N HA 0.196 4.936 4.740 0.000 0.000 0.255 116 N C 0.792 176.346 175.510 0.074 0.000 1.158 116 N CA -0.153 52.927 53.050 0.050 0.000 0.878 116 N CB 0.286 38.788 38.487 0.025 0.000 1.138 116 N HN 0.055 nan 8.380 nan 0.000 0.509 117 I N 0.988 121.626 120.570 0.113 0.000 2.208 117 I HA -0.169 4.001 4.170 0.000 0.000 0.245 117 I C 0.069 176.308 176.117 0.204 0.000 1.097 117 I CA 1.250 62.654 61.300 0.173 0.000 1.363 117 I CB -0.131 38.024 38.000 0.260 0.000 1.051 117 I HN 0.097 nan 8.210 nan 0.000 0.413 118 N N 2.415 121.220 118.700 0.174 0.000 2.488 118 N HA 0.233 4.973 4.740 0.000 0.000 0.274 118 N C -0.823 174.752 175.510 0.108 0.000 1.111 118 N CA 0.140 53.280 53.050 0.149 0.000 0.974 118 N CB 0.576 39.133 38.487 0.117 0.000 1.089 118 N HN 0.367 nan 8.380 nan 0.000 0.465 119 Q N 0.996 120.858 119.800 0.104 0.000 2.337 119 Q HA 0.189 4.529 4.340 0.000 0.000 0.264 119 Q C -0.535 175.509 176.000 0.073 0.000 1.007 119 Q CA -0.648 55.203 55.803 0.080 0.000 0.727 119 Q CB 2.444 31.229 28.738 0.078 0.000 1.256 119 Q HN 0.395 nan 8.270 nan 0.000 0.467 120 K N 0.526 120.962 120.400 0.061 0.000 2.527 120 K HA 0.019 4.339 4.320 0.000 0.000 0.278 120 K C 0.940 177.571 176.600 0.052 0.000 0.981 120 K CA 1.669 57.989 56.287 0.055 0.000 1.009 120 K CB 0.101 32.626 32.500 0.042 0.000 0.895 120 K HN 0.853 nan 8.250 nan 0.000 0.493 121 G N 1.600 110.431 108.800 0.053 0.000 2.184 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 121 G C -0.281 174.651 174.900 0.054 0.000 0.975 121 G CA 0.286 45.413 45.100 0.044 0.000 0.642 121 G HN 0.517 nan 8.290 nan 0.000 0.536 122 V N 0.549 120.507 119.914 0.074 0.000 2.407 122 V HA 0.474 4.594 4.120 0.000 0.000 0.291 122 V C -0.276 175.891 176.094 0.121 0.000 1.018 122 V CA -1.067 61.283 62.300 0.085 0.000 0.842 122 V CB 1.580 33.448 31.823 0.075 0.000 0.996 122 V HN 0.318 nan 8.190 nan 0.000 0.426 123 Y N 4.869 125.146 120.300 -0.038 0.000 2.616 123 Y HA 0.584 5.134 4.550 0.000 0.000 0.350 123 Y C 0.893 176.770 175.900 -0.038 0.000 1.119 123 Y CA -0.169 57.891 58.100 -0.066 0.000 1.467 123 Y CB 0.308 38.651 38.460 -0.195 0.000 1.287 123 Y HN 0.723 nan 8.280 nan 0.000 0.504 124 G N 3.400 112.113 108.800 -0.144 0.000 2.543 124 G HA2 -0.063 3.897 3.960 0.000 0.000 0.290 124 G HA3 -0.063 3.897 3.960 0.000 0.000 0.290 124 G C 0.237 175.061 174.900 -0.127 0.000 1.310 124 G CA -0.391 44.682 45.100 -0.045 0.000 1.025 124 G HN 0.741 nan 8.290 nan 0.000 0.502 125 Y N -0.771 119.457 120.300 -0.120 0.000 2.097 125 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 125 Y C 2.460 178.234 175.900 -0.209 0.000 1.152 125 Y CA 2.210 60.174 58.100 -0.226 0.000 1.136 125 Y CB -0.187 38.050 38.460 -0.371 0.000 0.975 125 Y HN 0.556 nan 8.280 nan 0.000 0.498 126 W N 0.533 122.050 121.300 0.361 0.000 2.519 126 W HA -0.088 4.572 4.660 0.000 0.000 0.266 126 W C 2.004 178.598 176.519 0.123 0.000 1.253 126 W CA 0.798 58.344 57.345 0.336 0.000 1.274 126 W CB -0.204 29.542 29.460 0.478 0.000 1.114 126 W HN 0.053 nan 8.180 nan 0.000 0.596 127 D N -1.270 119.207 120.400 0.128 0.000 2.219 127 D HA -0.117 4.523 4.640 0.000 0.000 0.205 127 D C 0.743 176.899 176.300 -0.239 0.000 0.970 127 D CA 1.218 55.168 54.000 -0.084 0.000 0.851 127 D CB -0.299 40.334 40.800 -0.278 0.000 0.943 127 D HN 0.188 nan 8.370 nan 0.000 0.488 131 Y N 2.699 123.002 120.300 0.006 0.000 2.128 131 Y HA -0.043 4.507 4.550 0.000 0.000 0.284 131 Y C 2.095 177.940 175.900 -0.092 0.000 1.154 131 Y CA 1.859 59.951 58.100 -0.012 0.000 1.149 131 Y CB -0.377 38.109 38.460 0.044 0.000 0.976 131 Y HN -0.019 nan 8.280 nan 0.000 0.505 132 I N -0.122 120.322 120.570 -0.210 0.000 2.361 132 I HA -0.314 3.856 4.170 0.000 0.000 0.251 132 I C 2.189 178.147 176.117 -0.265 0.000 1.133 132 I CA 1.391 62.511 61.300 -0.300 0.000 1.413 132 I CB -0.346 37.503 38.000 -0.251 0.000 1.073 132 I HN 0.311 nan 8.210 nan 0.000 0.424 133 I N 0.265 120.705 120.570 -0.216 0.000 2.333 133 I HA -0.197 3.973 4.170 0.000 0.000 0.246 133 I C 2.561 178.553 176.117 -0.208 0.000 1.106 133 I CA 1.202 62.366 61.300 -0.227 0.000 1.411 133 I CB -0.292 37.566 38.000 -0.236 0.000 1.082 133 I HN 0.114 nan 8.210 nan 0.000 0.420 134 R N -0.129 120.270 120.500 -0.168 0.000 2.200 134 R HA -0.013 4.327 4.340 0.000 0.000 0.208 134 R C 2.193 178.392 176.300 -0.168 0.000 1.033 134 R CA 1.161 57.180 56.100 -0.136 0.000 1.000 134 R CB -0.268 29.992 30.300 -0.066 0.000 0.906 134 R HN 0.292 nan 8.270 nan 0.000 0.462 135 T N 0.970 115.339 114.554 -0.309 0.000 2.777 135 T HA -0.086 4.264 4.350 0.000 0.000 0.266 135 T C 1.948 176.542 174.700 -0.176 0.000 1.040 135 T CA 1.389 63.285 62.100 -0.340 0.000 1.141 135 T CB -0.095 68.372 68.868 -0.668 0.000 0.868 135 T HN 0.325 nan 8.240 nan 0.000 0.444 136 A N 1.328 124.053 122.820 -0.158 0.000 1.969 136 A HA 0.254 4.574 4.320 0.000 0.000 0.218 136 A C 2.613 180.209 177.584 0.020 0.000 1.169 136 A CA 1.611 53.607 52.037 -0.069 0.000 0.635 136 A CB -0.976 17.975 19.000 -0.082 0.000 0.810 136 A HN 0.484 nan 8.150 nan 0.000 0.445 137 A N 0.361 123.177 122.820 -0.007 0.000 1.883 137 A HA -0.207 4.113 4.320 0.000 0.000 0.217 137 A C 2.078 179.802 177.584 0.233 0.000 1.186 137 A CA 1.882 54.019 52.037 0.167 0.000 0.624 137 A CB -0.508 18.485 19.000 -0.013 0.000 0.822 137 A HN 0.542 nan 8.150 nan 0.000 0.444 138 K N -0.199 120.242 120.400 0.068 0.000 2.152 138 K HA -0.135 4.185 4.320 0.000 0.000 0.206 138 K C 1.282 177.883 176.600 0.002 0.000 1.048 138 K CA 1.573 57.876 56.287 0.027 0.000 0.933 138 K CB -0.147 32.349 32.500 -0.006 0.000 0.721 138 K HN 0.440 nan 8.250 nan 0.000 0.447 139 K N -0.089 120.317 120.400 0.010 0.000 2.437 139 K HA 0.085 4.405 4.320 0.000 0.000 0.198 139 K C 0.421 177.014 176.600 -0.011 0.000 1.024 139 K CA 0.320 56.602 56.287 -0.008 0.000 1.148 139 K CB 0.753 33.246 32.500 -0.010 0.000 0.860 139 K HN 0.265 nan 8.250 nan 0.000 0.515 140 G N 2.109 110.893 108.800 -0.028 0.000 2.295 140 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 140 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 140 G C -0.210 174.734 174.900 0.074 0.000 1.055 140 G CA 0.118 45.072 45.100 -0.242 0.000 0.922 140 G HN 0.206 nan 8.290 nan 0.000 0.503 141 L N -1.166 120.240 121.223 0.305 0.000 2.342 141 L HA 0.664 5.004 4.340 0.000 0.000 0.271 141 L C 0.143 177.139 176.870 0.210 0.000 1.008 141 L CA -1.451 53.551 54.840 0.270 0.000 0.818 141 L CB 1.457 43.587 42.059 0.119 0.000 1.296 141 L HN 0.099 nan 8.230 nan 0.000 0.427 142 Y N 1.958 122.349 120.300 0.151 0.000 2.376 142 Y HA 0.425 4.975 4.550 0.000 0.000 0.325 142 Y C 0.170 176.001 175.900 -0.115 0.000 1.199 142 Y CA -0.610 57.472 58.100 -0.029 0.000 1.206 142 Y CB 1.507 39.945 38.460 -0.036 0.000 1.229 142 Y HN 0.209 nan 8.280 nan 0.000 0.480 143 I N 2.503 123.048 120.570 -0.042 0.000 2.355 143 I HA 0.289 4.459 4.170 0.000 0.000 0.288 143 I C 0.677 176.728 176.117 -0.110 0.000 0.999 143 I CA -0.466 60.763 61.300 -0.119 0.000 1.163 143 I CB 0.643 38.512 38.000 -0.219 0.000 1.316 143 I HN 0.725 nan 8.210 nan 0.000 0.454 147 C N 2.548 122.172 119.300 0.540 0.000 2.284 147 C HA -0.173 4.287 4.460 0.000 0.000 0.269 147 C C 1.170 176.579 174.990 0.698 0.000 1.133 147 C CA 1.877 61.294 59.018 0.664 0.000 1.794 147 C CB -0.315 27.800 27.740 0.625 0.000 1.976 147 C HN 0.783 nan 8.230 nan 0.000 0.424 148 I N -1.367 119.552 120.570 0.582 0.000 2.607 148 I HA 0.331 4.501 4.170 0.000 0.000 0.290 148 I C -0.773 175.612 176.117 0.447 0.000 1.129 148 I CA -0.691 60.880 61.300 0.452 0.000 1.042 148 I CB 0.875 39.056 38.000 0.301 0.000 1.242 148 I HN 0.571 nan 8.210 nan 0.000 0.421 149 W N 6.781 128.183 121.300 0.170 0.000 2.193 149 W HA 0.125 4.785 4.660 0.000 0.000 0.338 149 W C 0.977 177.610 176.519 0.190 0.000 1.310 149 W CA 0.758 58.156 57.345 0.088 0.000 1.243 149 W CB 1.330 30.786 29.460 -0.007 0.000 1.165 149 W HN 0.880 nan 8.180 nan 0.000 0.566 150 G N 2.209 110.726 108.800 -0.470 0.000 2.476 150 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 150 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 150 G C 1.592 176.530 174.900 0.064 0.000 1.164 150 G CA 1.356 46.397 45.100 -0.099 0.000 0.768 150 G HN 0.578 nan 8.290 nan 0.000 0.560 151 S N 1.813 117.584 115.700 0.119 0.000 2.389 151 S HA -0.161 4.309 4.470 0.000 0.000 0.229 151 S C 0.393 175.186 174.600 0.322 0.000 1.048 151 S CA 1.990 60.354 58.200 0.274 0.000 1.117 151 S CB -1.131 62.313 63.200 0.407 0.000 1.020 151 S HN 0.402 nan 8.310 nan 0.000 0.430 152 P HA -0.067 nan 4.420 nan 0.000 0.216 152 P C 1.613 178.996 177.300 0.138 0.000 1.153 152 P CA 1.077 64.305 63.100 0.214 0.000 0.858 152 P CB -0.330 31.463 31.700 0.154 0.000 0.789 153 V N 1.327 121.280 119.914 0.064 0.000 2.261 153 V HA -0.260 3.860 4.120 0.000 0.000 0.246 153 V C 2.902 178.954 176.094 -0.070 0.000 1.047 153 V CA 2.738 64.991 62.300 -0.078 0.000 1.015 153 V CB -1.935 29.737 31.823 -0.251 0.000 0.642 153 V HN 0.268 nan 8.190 nan 0.000 0.446 154 S N 0.378 116.047 115.700 -0.051 0.000 2.392 154 S HA -0.306 4.164 4.470 0.000 0.000 0.232 154 S C 1.511 175.978 174.600 -0.221 0.000 1.041 154 S CA 2.087 60.199 58.200 -0.148 0.000 1.026 154 S CB -0.875 62.193 63.200 -0.220 0.000 0.845 154 S HN 0.796 nan 8.310 nan 0.000 0.465 155 H N 1.756 120.835 119.070 0.015 0.000 2.592 155 H HA 0.455 5.011 4.556 0.000 0.000 0.291 155 H C 1.350 176.672 175.328 -0.010 0.000 1.052 155 H CA 0.032 56.086 56.048 0.010 0.000 1.175 155 H CB -0.629 29.147 29.762 0.023 0.000 1.378 155 H HN 0.565 nan 8.280 nan 0.000 0.576 156 G N 1.394 110.207 108.800 0.023 0.000 2.386 156 G HA2 -0.313 3.647 3.960 0.000 0.000 0.295 156 G HA3 -0.313 3.647 3.960 0.000 0.000 0.295 156 G C -0.103 174.796 174.900 -0.002 0.000 0.979 156 G CA 0.322 45.410 45.100 -0.020 0.000 1.193 156 G HN 0.546 nan 8.290 nan 0.000 0.508 160 V N 0.024 119.824 119.914 -0.190 0.000 2.407 160 V HA -0.172 3.948 4.120 0.000 0.000 0.248 160 V C 0.992 176.994 176.094 -0.153 0.000 1.055 160 V CA 2.269 64.472 62.300 -0.162 0.000 1.049 160 V CB -0.842 30.913 31.823 -0.113 0.000 0.662 160 V HN 0.689 nan 8.190 nan 0.000 0.455 161 D N -0.553 119.756 120.400 -0.151 0.000 2.194 161 D HA -0.110 4.530 4.640 0.000 0.000 0.204 161 D C 2.328 178.529 176.300 -0.164 0.000 0.964 161 D CA 0.826 54.751 54.000 -0.126 0.000 0.846 161 D CB -0.168 40.571 40.800 -0.101 0.000 0.962 161 D HN 0.505 nan 8.370 nan 0.000 0.490 162 Q N 0.199 119.812 119.800 -0.312 0.000 2.172 162 Q HA 0.056 4.396 4.340 0.000 0.000 0.200 162 Q C 2.134 177.949 176.000 -0.310 0.000 0.964 162 Q CA 1.092 56.562 55.803 -0.554 0.000 0.855 162 Q CB 0.003 27.926 28.738 -1.358 0.000 0.918 162 Q HN 0.209 nan 8.270 nan 0.000 0.444 163 A N 1.635 124.316 122.820 -0.232 0.000 1.930 163 A HA -0.194 4.126 4.320 0.000 0.000 0.217 163 A C 1.877 179.461 177.584 -0.001 0.000 1.175 163 A CA 1.322 53.312 52.037 -0.079 0.000 0.627 163 A CB -0.203 18.702 19.000 -0.158 0.000 0.815 163 A HN 0.160 nan 8.150 nan 0.000 0.443 164 K N -0.243 120.131 120.400 -0.043 0.000 2.097 164 K HA -0.007 4.313 4.320 0.000 0.000 0.205 164 K C 2.299 178.917 176.600 0.030 0.000 1.050 164 K CA 1.023 57.293 56.287 -0.027 0.000 0.938 164 K CB -0.285 32.190 32.500 -0.041 0.000 0.718 164 K HN 0.433 nan 8.250 nan 0.000 0.442 165 A N 0.885 123.758 122.820 0.089 0.000 1.873 165 A HA -0.193 4.127 4.320 0.000 0.000 0.215 165 A C 2.081 179.860 177.584 0.324 0.000 1.186 165 A CA 1.208 53.366 52.037 0.201 0.000 0.616 165 A CB -0.770 18.377 19.000 0.244 0.000 0.823 165 A HN 0.374 nan 8.150 nan 0.000 0.442 166 Y N 1.085 121.543 120.300 0.264 0.000 2.224 166 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 166 Y C 2.432 178.371 175.900 0.065 0.000 1.146 166 Y CA 1.201 59.453 58.100 0.252 0.000 1.182 166 Y CB -0.837 37.842 38.460 0.365 0.000 0.983 166 Y HN 0.219 nan 8.280 nan 0.000 0.524 167 G N 0.091 108.870 108.800 -0.035 0.000 2.418 167 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 167 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 167 G C 1.720 176.465 174.900 -0.258 0.000 1.158 167 G CA 0.957 45.916 45.100 -0.235 0.000 0.771 167 G HN 0.393 nan 8.290 nan 0.000 0.545 168 K N -0.552 119.769 120.400 -0.131 0.000 2.097 168 K HA -0.000 4.320 4.320 0.000 0.000 0.205 168 K C 2.142 178.642 176.600 -0.165 0.000 1.050 168 K CA 0.937 57.152 56.287 -0.119 0.000 0.938 168 K CB -0.285 32.194 32.500 -0.035 0.000 0.718 168 K HN 0.344 nan 8.250 nan 0.000 0.442 169 F N 2.231 121.959 119.950 -0.370 0.000 2.046 169 F HA -0.197 4.330 4.527 0.000 0.000 0.297 169 F C 1.791 177.257 175.800 -0.557 0.000 1.123 169 F CA 1.424 59.067 58.000 -0.595 0.000 1.199 169 F CB -0.401 37.853 39.000 -1.244 0.000 0.972 169 F HN -0.144 nan 8.300 nan 0.000 0.474 170 L N 0.204 121.005 121.223 -0.703 0.000 2.012 170 L HA -0.209 4.131 4.340 0.000 0.000 0.210 170 L C 2.844 179.587 176.870 -0.211 0.000 1.073 170 L CA 1.308 55.863 54.840 -0.475 0.000 0.748 170 L CB -1.364 40.507 42.059 -0.312 0.000 0.891 170 L HN 0.301 nan 8.230 nan 0.000 0.431 171 A N -0.457 122.187 122.820 -0.294 0.000 1.933 171 A HA -0.172 4.148 4.320 0.000 0.000 0.218 171 A C 2.199 179.718 177.584 -0.107 0.000 1.175 171 A CA 1.455 53.405 52.037 -0.146 0.000 0.628 171 A CB -0.285 18.589 19.000 -0.211 0.000 0.814 171 A HN 0.360 nan 8.150 nan 0.000 0.444 172 E N -0.746 119.320 120.200 -0.223 0.000 2.216 172 E HA -0.086 4.264 4.350 0.000 0.000 0.192 172 E C 2.072 178.497 176.600 -0.290 0.000 0.988 172 E CA 0.706 56.981 56.400 -0.209 0.000 0.834 172 E CB -0.209 29.372 29.700 -0.197 0.000 0.772 172 E HN 0.689 nan 8.360 nan 0.000 0.479 173 R N -0.541 119.658 120.500 -0.502 0.000 2.140 173 R HA -0.023 4.317 4.340 0.000 0.000 0.213 173 R C 0.664 176.530 176.300 -0.723 0.000 1.059 173 R CA 0.689 56.341 56.100 -0.746 0.000 1.000 173 R CB 0.306 29.841 30.300 -1.274 0.000 0.910 173 R HN 0.111 nan 8.270 nan 0.000 0.455 174 Y N -0.016 120.225 120.300 -0.098 0.000 2.675 174 Y HA 0.182 4.732 4.550 0.000 0.000 0.248 174 Y C 1.215 177.183 175.900 0.113 0.000 1.161 174 Y CA -0.535 57.550 58.100 -0.025 0.000 1.203 174 Y CB 0.572 38.996 38.460 -0.060 0.000 1.262 174 Y HN 0.013 nan 8.280 nan 0.000 0.544 175 K N -0.607 119.930 120.400 0.228 0.000 2.209 175 K HA -0.111 4.209 4.320 0.000 0.000 0.204 175 K C 0.095 176.820 176.600 0.209 0.000 1.048 175 K CA 2.009 58.463 56.287 0.279 0.000 0.940 175 K CB -0.009 32.567 32.500 0.126 0.000 0.729 175 K HN 0.026 nan 8.250 nan 0.000 0.451 176 D N 1.117 121.582 120.400 0.109 0.000 2.340 176 D HA 0.049 4.689 4.640 0.000 0.000 0.217 176 D C -0.459 175.864 176.300 0.038 0.000 1.081 176 D CA 0.285 54.312 54.000 0.045 0.000 0.842 176 D CB 0.308 41.109 40.800 0.002 0.000 0.934 176 D HN 0.207 nan 8.370 nan 0.000 0.511 177 E N 1.733 121.991 120.200 0.097 0.000 2.081 177 E HA 0.111 4.461 4.350 0.000 0.000 0.281 177 E C -1.522 175.057 176.600 -0.036 0.000 0.986 177 E CA -2.034 54.360 56.400 -0.010 0.000 0.796 177 E CB 1.813 31.521 29.700 0.013 0.000 1.085 177 E HN 0.042 nan 8.360 nan 0.000 0.398 178 P HA -0.208 nan 4.420 nan 0.000 0.213 178 P C 0.374 177.293 177.300 -0.634 0.000 1.176 178 P CA 1.345 64.161 63.100 -0.474 0.000 0.919 178 P CB -0.106 30.991 31.700 -1.005 0.000 0.791 179 N N 1.434 119.399 118.700 -1.224 0.000 2.819 179 N HA 0.103 4.843 4.740 0.000 0.000 0.284 179 N C -0.421 174.738 175.510 -0.585 0.000 1.196 179 N CA 0.341 52.631 53.050 -1.267 0.000 1.114 179 N CB -0.706 36.847 38.487 -1.557 0.000 1.437 179 N HN 0.102 nan 8.380 nan 0.000 0.518 180 I N 1.613 121.957 120.570 -0.377 0.000 2.656 180 I HA 0.446 4.616 4.170 0.000 0.000 0.292 180 I C -0.436 175.447 176.117 -0.391 0.000 1.144 180 I CA -0.746 60.171 61.300 -0.638 0.000 1.038 180 I CB 2.075 39.262 38.000 -1.354 0.000 1.244 180 I HN 0.248 nan 8.210 nan 0.000 0.420 181 I N 4.049 124.447 120.570 -0.286 0.000 2.512 181 I HA 0.270 4.440 4.170 0.000 0.000 0.287 181 I C -1.178 174.996 176.117 0.094 0.000 1.069 181 I CA -0.545 60.776 61.300 0.036 0.000 1.056 181 I CB 1.896 40.114 38.000 0.362 0.000 1.229 181 I HN 0.460 nan 8.210 nan 0.000 0.429 182 W N 5.884 127.372 121.300 0.312 0.000 2.311 182 W HA 0.386 5.046 4.660 0.000 0.000 0.310 182 W C -0.592 176.118 176.519 0.318 0.000 1.274 182 W CA -0.276 57.249 57.345 0.300 0.000 1.215 182 W CB 0.527 30.093 29.460 0.176 0.000 1.227 182 W HN 0.216 nan 8.180 nan 0.000 0.523 183 F N 4.989 125.178 119.950 0.398 0.000 2.347 183 F HA 0.341 4.868 4.527 0.000 0.000 0.366 183 F C 0.379 176.285 175.800 0.177 0.000 1.107 183 F CA -1.067 57.094 58.000 0.270 0.000 1.058 183 F CB 0.166 39.336 39.000 0.283 0.000 1.236 183 F HN 0.003 nan 8.300 nan 0.000 0.456 184 I N 2.113 122.795 120.570 0.186 0.000 2.823 184 I HA 0.426 4.596 4.170 0.000 0.000 0.290 184 I C 1.185 176.997 176.117 -0.509 0.000 1.091 184 I CA 0.039 61.348 61.300 0.014 0.000 1.365 184 I CB 0.318 38.313 38.000 -0.009 0.000 1.427 184 I HN 0.728 nan 8.210 nan 0.000 0.583 185 G N 3.302 111.440 108.800 -1.102 0.000 2.564 185 G HA2 0.109 4.069 3.960 0.000 0.000 0.273 185 G HA3 0.109 4.069 3.960 0.000 0.000 0.273 185 G C 0.107 174.390 174.900 -1.029 0.000 1.242 185 G CA -0.040 43.712 45.100 -2.248 0.000 0.951 185 G HN 1.752 nan 8.290 nan 0.000 0.564 186 G N -1.784 106.369 108.800 -1.080 0.000 1.837 186 G HA2 0.529 4.489 3.960 0.000 0.000 0.207 186 G HA3 0.529 4.489 3.960 0.000 0.000 0.207 186 G C -0.255 173.796 174.900 -1.415 0.000 1.659 186 G CA 0.855 45.205 45.100 -1.250 0.000 0.956 186 G HN 2.309 nan 8.290 nan 0.000 0.655 187 D N -0.263 119.696 120.400 -0.734 0.000 2.701 187 D HA -0.202 4.438 4.640 0.000 0.000 0.235 187 D C 0.128 176.246 176.300 -0.304 0.000 1.155 187 D CA 2.078 55.871 54.000 -0.346 0.000 0.649 187 D CB -0.989 39.688 40.800 -0.204 0.000 1.050 187 D HN 1.136 nan 8.370 nan 0.000 0.425 188 I N -0.632 119.753 120.570 -0.309 0.000 2.913 188 I HA 0.408 4.578 4.170 0.000 0.000 0.302 188 I C -0.215 175.856 176.117 -0.076 0.000 1.246 188 I CA -1.095 60.105 61.300 -0.168 0.000 1.010 188 I CB 1.305 39.227 38.000 -0.130 0.000 1.259 188 I HN -0.139 nan 8.210 nan 0.000 0.434 189 R N 2.991 123.428 120.500 -0.106 0.000 2.615 189 R HA 0.323 4.663 4.340 0.000 0.000 0.270 189 R C 1.059 176.982 176.300 -0.628 0.000 1.081 189 R CA 0.361 56.183 56.100 -0.463 0.000 1.154 189 R CB 0.594 30.624 30.300 -0.450 0.000 1.063 189 R HN 0.836 nan 8.270 nan 0.000 0.519 190 G N 0.537 108.338 108.800 -1.665 0.000 2.650 190 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 190 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 190 G C 0.372 174.763 174.900 -0.848 0.000 1.136 190 G CA 0.396 44.809 45.100 -1.146 0.000 0.789 190 G HN 0.749 nan 8.290 nan 0.000 0.536 191 D N -0.201 119.594 120.400 -1.009 0.000 2.395 191 D HA 0.158 4.798 4.640 0.000 0.000 0.226 191 D C 0.115 176.319 176.300 -0.159 0.000 1.146 191 D CA -0.366 53.389 54.000 -0.407 0.000 0.830 191 D CB 0.390 41.051 40.800 -0.232 0.000 0.958 191 D HN 0.043 nan 8.370 nan 0.000 0.501 192 V N 1.268 121.128 119.914 -0.089 0.000 2.357 192 V HA 0.266 4.386 4.120 0.000 0.000 0.281 192 V C -0.196 176.008 176.094 0.183 0.000 1.015 192 V CA -0.977 61.344 62.300 0.036 0.000 0.827 192 V CB 1.166 33.007 31.823 0.030 0.000 1.018 192 V HN 0.068 nan 8.190 nan 0.000 0.432 193 K N 1.748 122.194 120.400 0.077 0.000 3.218 193 K HA -0.164 4.156 4.320 0.000 0.000 0.276 193 K C 1.211 177.861 176.600 0.084 0.000 1.173 193 K CA 0.960 57.237 56.287 -0.016 0.000 0.812 193 K CB -2.148 30.244 32.500 -0.179 0.000 1.275 193 K HN 0.817 nan 8.250 nan 0.000 0.504 194 T N -0.467 114.203 114.554 0.193 0.000 2.833 194 T HA -0.135 4.215 4.350 0.000 0.000 0.269 194 T C 1.939 176.759 174.700 0.200 0.000 1.054 194 T CA 1.590 63.880 62.100 0.316 0.000 1.135 194 T CB -0.025 68.973 68.868 0.217 0.000 0.869 194 T HN 0.539 nan 8.240 nan 0.000 0.466 195 A N 1.735 124.595 122.820 0.067 0.000 1.877 195 A HA -0.124 4.196 4.320 0.000 0.000 0.216 195 A C 2.255 179.802 177.584 -0.062 0.000 1.186 195 A CA 1.609 53.653 52.037 0.011 0.000 0.620 195 A CB -0.534 18.454 19.000 -0.021 0.000 0.822 195 A HN 0.396 nan 8.150 nan 0.000 0.443 196 E N -0.683 119.414 120.200 -0.172 0.000 2.077 196 E HA -0.199 4.151 4.350 0.000 0.000 0.193 196 E C 1.684 178.094 176.600 -0.317 0.000 0.989 196 E CA 1.527 57.734 56.400 -0.322 0.000 0.800 196 E CB -0.405 28.980 29.700 -0.526 0.000 0.746 196 E HN 0.853 nan 8.360 nan 0.000 0.452 197 W N 1.316 122.581 121.300 -0.059 0.000 2.379 197 W HA -0.077 4.583 4.660 0.000 0.000 0.307 197 W C 2.250 178.580 176.519 -0.316 0.000 1.200 197 W CA 0.431 57.694 57.345 -0.138 0.000 1.297 197 W CB -0.083 29.354 29.460 -0.039 0.000 1.140 197 W HN -0.002 nan 8.180 nan 0.000 0.507 198 E N 0.518 120.725 120.200 0.012 0.000 2.070 198 E HA -0.258 4.092 4.350 0.000 0.000 0.197 198 E C 2.237 178.727 176.600 -0.183 0.000 1.004 198 E CA 1.756 58.100 56.400 -0.093 0.000 0.805 198 E CB -0.880 28.877 29.700 0.095 0.000 0.744 198 E HN 0.309 nan 8.360 nan 0.000 0.451 199 A N 1.094 123.841 122.820 -0.123 0.000 1.898 199 A HA -0.141 4.179 4.320 0.000 0.000 0.216 199 A C 2.232 179.723 177.584 -0.156 0.000 1.181 199 A CA 1.169 53.132 52.037 -0.124 0.000 0.620 199 A CB -0.510 18.424 19.000 -0.109 0.000 0.819 199 A HN 0.229 nan 8.150 nan 0.000 0.442 200 L N -0.364 120.764 121.223 -0.158 0.000 2.093 200 L HA 0.013 4.353 4.340 0.000 0.000 0.208 200 L C 2.600 179.314 176.870 -0.259 0.000 1.085 200 L CA 2.007 56.767 54.840 -0.134 0.000 0.755 200 L CB -0.830 41.226 42.059 -0.005 0.000 0.904 200 L HN 0.339 nan 8.230 nan 0.000 0.435 201 A N -0.816 121.745 122.820 -0.432 0.000 1.832 201 A HA -0.217 4.103 4.320 0.000 0.000 0.214 201 A C 2.372 179.709 177.584 -0.412 0.000 1.200 201 A CA 2.638 54.293 52.037 -0.637 0.000 0.610 201 A CB -1.514 16.543 19.000 -1.572 0.000 0.842 201 A HN 0.588 nan 8.150 nan 0.000 0.444 202 T N -2.328 112.018 114.554 -0.346 0.000 2.759 202 T HA -0.162 4.188 4.350 0.000 0.000 0.269 202 T C 1.977 176.596 174.700 -0.135 0.000 1.042 202 T CA 2.087 64.098 62.100 -0.149 0.000 1.140 202 T CB -0.765 68.057 68.868 -0.075 0.000 0.864 202 T HN 0.268 nan 8.240 nan 0.000 0.455 203 S N 1.325 116.926 115.700 -0.164 0.000 2.383 203 S HA 0.057 4.527 4.470 0.000 0.000 0.229 203 S C 1.969 176.454 174.600 -0.191 0.000 1.030 203 S CA 1.367 59.479 58.200 -0.146 0.000 1.002 203 S CB -0.460 62.660 63.200 -0.134 0.000 0.829 203 S HN 0.540 nan 8.310 nan 0.000 0.467 204 I N 0.911 121.308 120.570 -0.288 0.000 2.277 204 I HA -0.097 4.073 4.170 0.000 0.000 0.243 204 I C 2.262 178.224 176.117 -0.259 0.000 1.094 204 I CA 0.855 61.912 61.300 -0.404 0.000 1.393 204 I CB -0.213 37.320 38.000 -0.779 0.000 1.078 204 I HN 0.102 nan 8.210 nan 0.000 0.417 205 K N 1.184 121.476 120.400 -0.179 0.000 2.209 205 K HA -0.071 4.249 4.320 0.000 0.000 0.204 205 K C 2.078 178.660 176.600 -0.029 0.000 1.048 205 K CA 1.320 57.577 56.287 -0.051 0.000 0.940 205 K CB -0.414 32.100 32.500 0.022 0.000 0.729 205 K HN 0.301 nan 8.250 nan 0.000 0.451 206 A N 0.562 123.349 122.820 -0.054 0.000 2.067 206 A HA -0.062 4.258 4.320 0.000 0.000 0.219 206 A C 2.011 179.575 177.584 -0.034 0.000 1.158 206 A CA 1.107 53.123 52.037 -0.035 0.000 0.661 206 A CB -0.244 18.730 19.000 -0.043 0.000 0.801 206 A HN 0.234 nan 8.150 nan 0.000 0.452 207 I N -2.028 118.512 120.570 -0.051 0.000 3.883 207 I HA 0.100 4.270 4.170 0.000 0.000 0.305 207 I C -0.042 176.071 176.117 -0.008 0.000 1.247 207 I CA -0.025 61.252 61.300 -0.039 0.000 1.350 207 I CB 0.374 38.334 38.000 -0.066 0.000 1.194 207 I HN 0.052 nan 8.210 nan 0.000 0.441 208 D N 2.014 122.417 120.400 0.006 0.000 2.373 208 D HA 0.177 4.817 4.640 0.000 0.000 0.227 208 D C 0.237 176.592 176.300 0.092 0.000 1.091 208 D CA -0.012 54.046 54.000 0.097 0.000 0.840 208 D CB 0.887 41.828 40.800 0.234 0.000 1.060 208 D HN -0.101 nan 8.370 nan 0.000 0.502 209 K N 2.866 123.298 120.400 0.054 0.000 2.455 209 K HA 0.205 4.525 4.320 0.000 0.000 0.206 209 K C 0.052 176.652 176.600 0.000 0.000 1.027 209 K CA -0.175 56.136 56.287 0.040 0.000 1.113 209 K CB 0.500 33.012 32.500 0.021 0.000 0.850 209 K HN 0.285 nan 8.250 nan 0.000 0.503 210 N N 0.537 119.197 118.700 -0.066 0.000 2.184 210 N HA 0.051 4.791 4.740 0.000 0.000 0.206 210 N C -0.501 174.709 175.510 -0.500 0.000 1.151 210 N CA 0.103 52.975 53.050 -0.296 0.000 0.878 210 N CB 0.605 38.827 38.487 -0.441 0.000 1.014 210 N HN 0.320 nan 8.380 nan 0.000 0.512 211 H N -1.001 118.189 119.070 0.200 0.000 2.895 211 H HA 0.434 4.990 4.556 0.000 0.000 0.373 211 H C -0.110 175.387 175.328 0.282 0.000 1.174 211 H CA -0.725 55.452 56.048 0.215 0.000 1.144 211 H CB 1.965 31.843 29.762 0.192 0.000 1.793 211 H HN -0.225 nan 8.280 nan 0.000 0.551 215 F N 2.673 122.510 119.950 -0.189 0.000 2.579 215 F HA 0.490 5.017 4.527 0.000 0.000 0.325 215 F C -0.636 175.172 175.800 0.013 0.000 1.162 215 F CA -0.710 57.268 58.000 -0.038 0.000 0.946 215 F CB 1.273 40.299 39.000 0.045 0.000 1.211 215 F HN 0.702 nan 8.300 nan 0.000 0.447 216 H N 8.004 126.778 119.070 -0.494 0.000 2.864 216 H HA 0.375 4.931 4.556 0.000 0.000 0.281 216 H C -2.728 172.242 175.328 -0.597 0.000 1.093 216 H CA -1.766 54.103 56.048 -0.299 0.000 1.453 216 H CB 1.180 30.902 29.762 -0.066 0.000 1.462 216 H HN 0.380 nan 8.280 nan 0.000 0.480 217 P HA 0.229 nan 4.420 nan 0.000 0.301 217 P C -0.301 176.919 177.300 -0.133 0.000 1.309 217 P CA -0.881 62.205 63.100 -0.024 0.000 0.782 217 P CB 1.652 33.591 31.700 0.398 0.000 1.282 218 R N -0.323 120.195 120.500 0.030 0.000 2.643 218 R HA 0.433 4.773 4.340 0.000 0.000 0.270 218 R C 0.763 177.065 176.300 0.003 0.000 1.061 218 R CA 0.361 56.472 56.100 0.019 0.000 1.107 218 R CB -0.785 29.563 30.300 0.080 0.000 0.999 218 R HN 0.680 nan 8.270 nan 0.000 0.460 219 G N 2.222 111.013 108.800 -0.016 0.000 2.464 219 G HA2 0.021 3.981 3.960 0.000 0.000 0.231 219 G HA3 0.021 3.981 3.960 0.000 0.000 0.231 219 G C -0.577 174.302 174.900 -0.034 0.000 1.267 219 G CA 0.032 45.092 45.100 -0.067 0.000 0.863 219 G HN 0.866 nan 8.290 nan 0.000 0.559 220 R N -1.125 119.325 120.500 -0.084 0.000 3.531 220 R HA -0.172 4.168 4.340 0.000 0.000 0.280 220 R C 0.651 177.018 176.300 0.113 0.000 1.130 220 R CA 1.176 57.306 56.100 0.051 0.000 0.757 220 R CB -2.488 27.794 30.300 -0.031 0.000 1.218 220 R HN 1.328 nan 8.270 nan 0.000 0.454 221 T N -1.971 112.623 114.554 0.067 0.000 2.821 221 T HA 0.631 4.981 4.350 0.000 0.000 0.306 221 T C -0.613 174.152 174.700 0.108 0.000 1.313 221 T CA 0.046 62.219 62.100 0.122 0.000 1.012 221 T CB 2.146 71.178 68.868 0.274 0.000 1.298 221 T HN 0.023 nan 8.240 nan 0.000 0.502 222 T N -0.638 113.950 114.554 0.058 0.000 2.916 222 T HA 0.587 4.937 4.350 0.000 0.000 0.292 222 T C 1.508 176.279 174.700 0.117 0.000 1.055 222 T CA 0.554 62.724 62.100 0.118 0.000 1.009 222 T CB 1.027 69.951 68.868 0.092 0.000 1.118 222 T HN 1.107 nan 8.240 nan 0.000 0.497 223 S N 2.105 117.960 115.700 0.258 0.000 2.453 223 S HA 0.071 4.541 4.470 0.000 0.000 0.231 223 S C 2.270 176.948 174.600 0.130 0.000 1.005 223 S CA 0.710 59.126 58.200 0.359 0.000 0.949 223 S CB -0.564 62.864 63.200 0.379 0.000 0.774 223 S HN 0.862 nan 8.310 nan 0.000 0.510 224 A N 1.730 124.554 122.820 0.007 0.000 2.067 224 A HA 0.023 4.343 4.320 0.000 0.000 0.219 224 A C 2.276 179.724 177.584 -0.226 0.000 1.158 224 A CA 1.699 53.690 52.037 -0.077 0.000 0.661 224 A CB -1.469 17.501 19.000 -0.051 0.000 0.801 224 A HN 0.529 nan 8.150 nan 0.000 0.452 225 T N -1.354 112.944 114.554 -0.426 0.000 2.759 225 T HA -0.156 4.194 4.350 0.000 0.000 0.269 225 T C 1.464 175.686 174.700 -0.797 0.000 1.042 225 T CA 1.415 63.052 62.100 -0.770 0.000 1.140 225 T CB -0.219 67.799 68.868 -1.416 0.000 0.864 225 T HN 0.783 nan 8.240 nan 0.000 0.455 226 W N -0.972 120.104 121.300 -0.374 0.000 2.952 226 W HA 0.340 5.000 4.660 -0.000 0.000 0.251 226 W C 0.639 176.696 176.519 -0.770 0.000 1.144 226 W CA -0.295 56.643 57.345 -0.679 0.000 1.551 226 W CB -0.198 28.597 29.460 -1.107 0.000 0.978 226 W HN 0.144 nan 8.180 nan 0.000 0.648 227 F N 1.291 121.231 119.950 -0.018 0.000 2.772 227 F HA 0.204 4.731 4.527 0.000 0.000 0.302 227 F C 1.569 177.209 175.800 -0.266 0.000 1.136 227 F CA -0.349 57.525 58.000 -0.210 0.000 1.322 227 F CB -0.981 37.783 39.000 -0.393 0.000 0.967 227 F HN -0.209 nan 8.300 nan 0.000 0.513 228 N N 1.335 119.989 118.700 -0.077 0.000 2.104 228 N HA -0.191 4.549 4.740 0.000 0.000 0.190 228 N C 1.344 176.793 175.510 -0.102 0.000 1.024 228 N CA 1.659 54.656 53.050 -0.088 0.000 0.853 228 N CB -0.070 38.362 38.487 -0.092 0.000 1.008 228 N HN 0.096 nan 8.380 nan 0.000 0.424 229 N N 0.153 118.795 118.700 -0.097 0.000 2.353 229 N HA 0.127 4.867 4.740 0.000 0.000 0.185 229 N C -0.206 175.234 175.510 -0.117 0.000 1.098 229 N CA 0.265 53.262 53.050 -0.087 0.000 0.872 229 N CB -0.145 38.306 38.487 -0.059 0.000 0.970 229 N HN 0.257 nan 8.380 nan 0.000 0.467 230 A N 1.997 124.706 122.820 -0.186 0.000 2.540 230 A HA 0.150 4.470 4.320 0.000 0.000 0.239 230 A C -1.201 176.151 177.584 -0.386 0.000 1.061 230 A CA -0.614 51.218 52.037 -0.342 0.000 0.758 230 A CB 0.366 18.922 19.000 -0.740 0.000 0.991 230 A HN 0.017 nan 8.150 nan 0.000 0.502 231 P HA -0.092 nan 4.420 nan 0.000 0.220 231 P C 1.418 178.680 177.300 -0.063 0.000 1.152 231 P CA 1.287 64.332 63.100 -0.093 0.000 0.812 231 P CB -0.075 31.643 31.700 0.029 0.000 0.792 232 W N -0.412 120.894 121.300 0.009 0.000 2.678 232 W HA 0.145 4.805 4.660 -0.000 0.000 0.256 232 W C 0.166 176.674 176.519 -0.017 0.000 1.280 232 W CA -0.198 57.142 57.345 -0.007 0.000 1.345 232 W CB -1.164 28.277 29.460 -0.032 0.000 1.118 232 W HN -0.099 nan 8.180 nan 0.000 0.629 233 L N 3.633 124.551 121.223 -0.509 0.000 2.283 233 L HA 0.129 4.469 4.340 0.000 0.000 0.287 233 L C 0.919 177.682 176.870 -0.179 0.000 1.073 233 L CA -0.022 54.568 54.840 -0.417 0.000 0.822 233 L CB 0.729 42.315 42.059 -0.788 0.000 1.186 233 L HN -0.250 nan 8.230 nan 0.000 0.436 234 D N 4.806 125.175 120.400 -0.051 0.000 2.162 234 D HA 0.012 4.652 4.640 0.000 0.000 0.203 234 D C -0.139 176.244 176.300 0.139 0.000 0.967 234 D CA 1.353 55.400 54.000 0.078 0.000 0.840 234 D CB 0.157 41.095 40.800 0.231 0.000 0.972 234 D HN 0.439 nan 8.370 nan 0.000 0.482 235 F N -1.083 118.833 119.950 -0.056 0.000 2.631 235 F HA 0.465 4.992 4.527 0.000 0.000 0.308 235 F C -0.298 175.503 175.800 0.001 0.000 1.097 235 F CA -1.401 56.566 58.000 -0.055 0.000 0.952 235 F CB 0.930 39.846 39.000 -0.139 0.000 1.307 235 F HN -0.400 nan 8.300 nan 0.000 0.450 239 Q N 0.218 119.922 119.800 -0.160 0.000 2.381 239 Q HA 0.622 4.962 4.340 0.000 0.000 0.263 239 Q C 0.100 175.886 176.000 -0.357 0.000 1.030 239 Q CA -0.287 55.352 55.803 -0.273 0.000 0.772 239 Q CB 0.979 29.531 28.738 -0.310 0.000 1.232 239 Q HN 1.335 nan 8.270 nan 0.000 0.476 240 S N 0.392 115.905 115.700 -0.312 0.000 2.478 240 S HA 0.248 4.718 4.470 0.000 0.000 0.222 240 S C 1.292 175.712 174.600 -0.299 0.000 1.008 240 S CA 0.425 58.433 58.200 -0.320 0.000 0.928 240 S CB 0.102 63.325 63.200 0.038 0.000 0.781 240 S HN 1.200 nan 8.310 nan 0.000 0.518 241 G N 0.355 108.763 108.800 -0.654 0.000 2.636 241 G HA2 0.375 4.335 3.960 0.000 0.000 0.246 241 G HA3 0.375 4.335 3.960 0.000 0.000 0.246 241 G C -0.033 174.471 174.900 -0.661 0.000 1.216 241 G CA -0.428 43.994 45.100 -1.129 0.000 0.854 241 G HN 0.598 nan 8.290 nan 0.000 0.572 242 H N 0.647 119.652 119.070 -0.109 0.000 2.865 242 H HA 0.180 4.736 4.556 0.000 0.000 0.247 242 H C 0.514 175.961 175.328 0.198 0.000 1.181 242 H CA -0.331 55.637 56.048 -0.133 0.000 0.975 242 H CB 0.721 30.383 29.762 -0.166 0.000 1.899 242 H HN 0.339 nan 8.280 nan 0.000 0.651 243 R N 1.838 122.512 120.500 0.291 0.000 2.500 243 R HA 0.346 4.686 4.340 0.000 0.000 0.275 243 R C 0.660 177.234 176.300 0.457 0.000 1.051 243 R CA -0.575 55.772 56.100 0.412 0.000 1.088 243 R CB 1.713 32.241 30.300 0.381 0.000 1.063 243 R HN 0.323 nan 8.270 nan 0.000 0.511 244 R N 0.560 121.367 120.500 0.512 0.000 2.541 244 R HA 0.202 4.542 4.340 0.000 0.000 0.263 244 R C -0.683 175.806 176.300 0.316 0.000 1.112 244 R CA -0.682 55.719 56.100 0.502 0.000 1.170 244 R CB 0.139 30.797 30.300 0.596 0.000 1.167 244 R HN 0.364 nan 8.270 nan 0.000 0.582 245 Y N 0.238 120.720 120.300 0.304 0.000 2.904 245 Y HA 0.039 4.589 4.550 0.000 0.000 0.336 245 Y C 1.864 177.847 175.900 0.138 0.000 1.263 245 Y CA 1.853 60.065 58.100 0.187 0.000 1.547 245 Y CB 0.081 38.612 38.460 0.119 0.000 1.272 245 Y HN 0.996 nan 8.280 nan 0.000 0.596 246 G N 2.340 111.309 108.800 0.283 0.000 2.212 246 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 246 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 246 G C 0.237 175.177 174.900 0.068 0.000 1.002 246 G CA 0.394 45.575 45.100 0.136 0.000 0.729 246 G HN 0.689 nan 8.290 nan 0.000 0.517 247 Q N 0.270 120.140 119.800 0.116 0.000 2.344 247 Q HA 0.438 4.778 4.340 0.000 0.000 0.253 247 Q C 0.066 176.040 176.000 -0.043 0.000 1.050 247 Q CA -0.426 55.388 55.803 0.018 0.000 0.912 247 Q CB 0.268 29.088 28.738 0.136 0.000 1.258 247 Q HN 0.259 nan 8.270 nan 0.000 0.443 248 R N 3.614 123.978 120.500 -0.227 0.000 2.621 248 R HA 0.274 4.614 4.340 0.000 0.000 0.292 248 R C -0.712 175.393 176.300 -0.324 0.000 0.969 248 R CA -0.476 55.510 56.100 -0.189 0.000 0.887 248 R CB 0.909 31.075 30.300 -0.222 0.000 1.180 248 R HN 0.688 nan 8.270 nan 0.000 0.450 249 F N -0.348 119.647 119.950 0.076 0.000 2.668 249 F HA 0.414 4.941 4.527 0.000 0.000 0.301 249 F C 1.153 176.974 175.800 0.034 0.000 1.106 249 F CA -0.200 57.836 58.000 0.061 0.000 1.289 249 F CB 1.394 40.440 39.000 0.077 0.000 1.006 249 F HN 0.638 nan 8.300 nan 0.000 0.535 250 G N -0.649 108.229 108.800 0.131 0.000 2.663 250 G HA2 0.297 4.257 3.960 0.000 0.000 0.299 250 G HA3 0.297 4.257 3.960 0.000 0.000 0.299 250 G C -1.213 173.692 174.900 0.009 0.000 1.372 250 G CA -0.321 44.830 45.100 0.085 0.000 0.781 250 G HN -0.109 nan 8.290 nan 0.000 0.491 251 D N -1.501 118.909 120.400 0.016 0.000 2.520 251 D HA 0.241 4.881 4.640 0.000 0.000 0.223 251 D C 1.326 177.634 176.300 0.013 0.000 1.186 251 D CA 0.677 54.672 54.000 -0.009 0.000 0.821 251 D CB 0.441 41.240 40.800 -0.002 0.000 1.072 251 D HN 0.641 nan 8.370 nan 0.000 0.518 252 G N -0.125 108.703 108.800 0.048 0.000 2.516 252 G HA2 0.148 4.108 3.960 0.000 0.000 0.276 252 G HA3 0.148 4.108 3.960 0.000 0.000 0.276 252 G C 0.087 175.049 174.900 0.103 0.000 1.390 252 G CA -0.261 44.882 45.100 0.072 0.000 1.050 252 G HN 0.163 nan 8.290 nan 0.000 0.519 253 D N -1.811 118.661 120.400 0.120 0.000 2.405 253 D HA 0.063 4.703 4.640 0.000 0.000 0.232 253 D C -1.137 175.326 176.300 0.272 0.000 1.240 253 D CA 0.715 54.806 54.000 0.152 0.000 0.881 253 D CB 0.204 41.078 40.800 0.124 0.000 1.222 253 D HN 0.169 nan 8.370 nan 0.000 0.482 254 Y N 0.671 121.005 120.300 0.056 0.000 2.376 254 Y HA 0.235 4.785 4.550 0.000 0.000 0.321 254 Y C -2.116 173.812 175.900 0.046 0.000 1.189 254 Y CA -1.644 56.494 58.100 0.063 0.000 1.069 254 Y CB 2.296 40.790 38.460 0.058 0.000 1.292 254 Y HN 0.202 nan 8.280 nan 0.000 0.430 255 P HA 0.072 nan 4.420 nan 0.000 0.241 255 P C -0.110 177.074 177.300 -0.194 0.000 1.191 255 P CA 1.033 64.049 63.100 -0.140 0.000 0.771 255 P CB 0.754 32.394 31.700 -0.101 0.000 0.929 256 I N -4.469 115.925 120.570 -0.294 0.000 2.892 256 I HA 0.553 4.723 4.170 0.000 0.000 0.306 256 I C -0.254 175.845 176.117 -0.031 0.000 1.078 256 I CA -1.737 59.435 61.300 -0.214 0.000 1.032 256 I CB 2.397 40.237 38.000 -0.266 0.000 1.229 256 I HN -0.335 nan 8.210 nan 0.000 0.435 257 E N 2.838 122.997 120.200 -0.068 0.000 2.392 257 E HA 0.014 4.364 4.350 0.000 0.000 0.264 257 E C -0.109 176.545 176.600 0.090 0.000 1.024 257 E CA -0.180 56.221 56.400 0.002 0.000 0.903 257 E CB 0.777 30.437 29.700 -0.066 0.000 0.963 257 E HN 0.699 nan 8.360 nan 0.000 0.432 258 E N 3.280 123.548 120.200 0.114 0.000 2.459 258 E HA -0.187 4.163 4.350 0.000 0.000 0.264 258 E C -0.299 176.372 176.600 0.119 0.000 1.055 258 E CA 0.029 56.503 56.400 0.124 0.000 0.957 258 E CB 0.297 30.031 29.700 0.056 0.000 0.952 258 E HN 0.560 nan 8.360 nan 0.000 0.448 259 N N 1.547 120.342 118.700 0.157 0.000 2.708 259 N HA -0.248 4.492 4.740 0.000 0.000 0.251 259 N C -0.197 175.505 175.510 0.319 0.000 1.017 259 N CA 1.590 54.767 53.050 0.211 0.000 0.742 259 N CB -1.506 37.021 38.487 0.068 0.000 0.943 259 N HN 0.745 nan 8.380 nan 0.000 0.539 260 T N -2.778 111.953 114.554 0.295 0.000 3.399 260 T HA 0.312 4.662 4.350 0.000 0.000 0.305 260 T C 1.280 176.021 174.700 0.069 0.000 0.983 260 T CA -0.200 62.022 62.100 0.204 0.000 0.967 260 T CB 0.341 69.183 68.868 -0.042 0.000 1.186 260 T HN -0.054 nan 8.240 nan 0.000 0.504 261 E N 1.598 121.860 120.200 0.104 0.000 2.058 261 E HA -0.094 4.256 4.350 0.000 0.000 0.194 261 E C 1.604 178.143 176.600 -0.101 0.000 0.997 261 E CA 1.346 57.764 56.400 0.030 0.000 0.801 261 E CB 0.055 29.823 29.700 0.113 0.000 0.746 261 E HN 0.748 nan 8.360 nan 0.000 0.450 262 E N 0.594 120.494 120.200 -0.500 0.000 2.502 262 E HA -0.020 4.330 4.350 0.000 0.000 0.194 262 E C -0.351 176.175 176.600 -0.123 0.000 1.062 262 E CA 0.074 56.214 56.400 -0.432 0.000 0.867 262 E CB 0.187 29.474 29.700 -0.688 0.000 0.888 262 E HN 0.190 nan 8.360 nan 0.000 0.510 263 D N 2.010 122.377 120.400 -0.055 0.000 2.767 263 D HA -0.017 4.623 4.640 0.000 0.000 0.241 263 D C 0.801 176.823 176.300 -0.464 0.000 1.187 263 D CA -0.038 53.840 54.000 -0.204 0.000 0.999 263 D CB 0.115 40.624 40.800 -0.485 0.000 1.042 263 D HN 0.208 nan 8.370 nan 0.000 0.510 264 N N 0.869 119.549 118.700 -0.034 0.000 2.453 264 N HA -0.173 4.567 4.740 0.000 0.000 0.183 264 N C 1.768 177.325 175.510 0.078 0.000 1.041 264 N CA 0.385 53.567 53.050 0.220 0.000 0.900 264 N CB -0.570 38.111 38.487 0.324 0.000 0.961 264 N HN 0.557 nan 8.380 nan 0.000 0.443 265 W N 1.232 122.563 121.300 0.052 0.000 2.421 265 W HA 0.044 4.704 4.660 0.000 0.000 0.270 265 W C 1.197 177.633 176.519 -0.138 0.000 1.233 265 W CA 0.023 57.347 57.345 -0.035 0.000 1.226 265 W CB -0.799 28.573 29.460 -0.146 0.000 1.121 265 W HN 0.027 nan 8.180 nan 0.000 0.579 266 R N 0.224 120.191 120.500 -0.887 0.000 2.096 266 R HA -0.115 4.225 4.340 0.000 0.000 0.235 266 R C 2.143 178.076 176.300 -0.612 0.000 1.127 266 R CA 1.949 57.494 56.100 -0.924 0.000 0.968 266 R CB -0.957 28.573 30.300 -1.282 0.000 0.861 266 R HN 0.127 nan 8.270 nan 0.000 0.440 267 F N 0.207 119.808 119.950 -0.580 0.000 2.171 267 F HA -0.177 4.350 4.527 0.000 0.000 0.300 267 F C 2.367 177.904 175.800 -0.439 0.000 1.090 267 F CA 0.886 58.483 58.000 -0.672 0.000 1.293 267 F CB -0.594 37.558 39.000 -1.413 0.000 1.013 267 F HN -0.218 nan 8.300 nan 0.000 0.486 268 V N -0.021 119.829 119.914 -0.107 0.000 2.358 268 V HA -0.240 3.880 4.120 0.000 0.000 0.246 268 V C 2.113 178.240 176.094 0.054 0.000 1.047 268 V CA 1.884 64.240 62.300 0.092 0.000 1.035 268 V CB -0.658 31.280 31.823 0.193 0.000 0.658 268 V HN 0.315 nan 8.190 nan 0.000 0.452 269 E N 0.355 120.575 120.200 0.034 0.000 2.007 269 E HA -0.209 4.141 4.350 0.000 0.000 0.194 269 E C 2.404 178.989 176.600 -0.024 0.000 0.999 269 E CA 1.336 57.753 56.400 0.029 0.000 0.811 269 E CB -0.256 29.488 29.700 0.074 0.000 0.762 269 E HN 0.497 nan 8.360 nan 0.000 0.450 270 R N 0.890 121.340 120.500 -0.082 0.000 2.237 270 R HA 0.037 4.377 4.340 0.000 0.000 0.219 270 R C 1.106 177.357 176.300 -0.081 0.000 1.080 270 R CA 0.068 56.108 56.100 -0.101 0.000 0.995 270 R CB 0.013 30.214 30.300 -0.164 0.000 0.875 270 R HN -0.018 nan 8.270 nan 0.000 0.462 279 P HA 0.169 nan 4.420 nan 0.000 0.271 279 P C -1.221 176.241 177.300 0.270 0.000 1.233 279 P CA -0.517 62.632 63.100 0.081 0.000 0.789 279 P CB 0.699 32.314 31.700 -0.143 0.000 0.951 280 V N 2.591 122.729 119.914 0.375 0.000 3.147 280 V HA 0.719 4.839 4.120 0.000 0.000 0.306 280 V C -1.385 174.718 176.094 0.015 0.000 1.209 280 V CA -0.899 61.584 62.300 0.305 0.000 1.023 280 V CB 1.973 33.948 31.823 0.255 0.000 1.059 280 V HN 0.486 nan 8.190 nan 0.000 0.435 281 I N 2.155 122.569 120.570 -0.259 0.000 2.918 281 I HA 0.481 4.651 4.170 0.000 0.000 0.301 281 I C -1.717 173.703 176.117 -1.161 0.000 1.312 281 I CA -0.575 60.269 61.300 -0.760 0.000 1.007 281 I CB 2.349 39.533 38.000 -1.359 0.000 1.281 281 I HN 0.767 nan 8.210 nan 0.000 0.440 282 D N 4.300 123.978 120.400 -1.204 0.000 2.402 282 D HA 0.298 4.938 4.640 0.000 0.000 0.235 282 D C 1.004 176.827 176.300 -0.795 0.000 1.226 282 D CA 0.333 53.408 54.000 -1.541 0.000 0.918 282 D CB 1.372 41.939 40.800 -0.389 0.000 1.043 282 D HN 0.682 nan 8.370 nan 0.000 0.506 283 G N 3.323 111.743 108.800 -0.633 0.000 2.484 283 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 283 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 283 G C 0.598 175.546 174.900 0.079 0.000 1.130 283 G CA 0.112 45.135 45.100 -0.128 0.000 0.784 283 G HN 0.527 nan 8.290 nan 0.000 0.543 284 E N 0.306 120.455 120.200 -0.085 0.000 2.738 284 E HA 0.229 4.579 4.350 0.000 0.000 0.347 284 E C -2.843 173.567 176.600 -0.317 0.000 1.077 284 E CA -1.566 54.833 56.400 -0.001 0.000 0.755 284 E CB 2.296 32.176 29.700 0.301 0.000 1.576 284 E HN 0.108 nan 8.360 nan 0.000 0.379 285 P HA 0.251 nan 4.420 nan 0.000 0.302 285 P C 0.498 177.290 177.300 -0.847 0.000 1.307 285 P CA -0.556 62.267 63.100 -0.462 0.000 0.754 285 P CB 0.597 32.205 31.700 -0.154 0.000 1.298 286 I N -2.424 117.456 120.570 -1.150 0.000 2.775 286 I HA 0.083 4.253 4.170 0.000 0.000 0.290 286 I C -0.341 175.438 176.117 -0.563 0.000 1.203 286 I CA 0.026 60.704 61.300 -1.037 0.000 1.433 286 I CB -0.663 36.215 38.000 -1.870 0.000 1.354 286 I HN 0.110 nan 8.210 nan 0.000 0.579 287 Y N 3.634 123.821 120.300 -0.188 0.000 2.320 287 Y HA 0.306 4.856 4.550 0.000 0.000 0.324 287 Y C 0.644 176.396 175.900 -0.246 0.000 1.190 287 Y CA -1.113 56.820 58.100 -0.278 0.000 1.215 287 Y CB 0.555 38.856 38.460 -0.265 0.000 1.221 287 Y HN 0.616 nan 8.280 nan 0.000 0.486 288 E N 2.398 122.529 120.200 -0.115 0.000 2.366 288 E HA 0.008 4.358 4.350 0.000 0.000 0.266 288 E C -0.359 176.086 176.600 -0.259 0.000 1.015 288 E CA 0.188 56.545 56.400 -0.072 0.000 0.906 288 E CB 0.228 30.014 29.700 0.145 0.000 0.979 288 E HN 0.607 nan 8.360 nan 0.000 0.443 289 E N 1.454 121.610 120.200 -0.075 0.000 3.181 289 E HA -0.250 4.100 4.350 0.000 0.000 0.293 289 E C -0.486 176.084 176.600 -0.051 0.000 0.936 289 E CA 0.658 57.008 56.400 -0.082 0.000 0.975 289 E CB -1.902 27.694 29.700 -0.175 0.000 1.496 289 E HN 0.597 nan 8.360 nan 0.000 0.429 290 I N 0.828 121.415 120.570 0.029 0.000 2.460 290 I HA 0.299 4.469 4.170 0.000 0.000 0.298 290 I C -2.265 173.920 176.117 0.113 0.000 0.989 290 I CA -2.398 58.926 61.300 0.040 0.000 1.173 290 I CB 1.537 39.514 38.000 -0.039 0.000 1.338 290 I HN -0.280 nan 8.210 nan 0.000 0.456 291 P HA 0.033 nan 4.420 nan 0.000 0.272 291 P C -1.106 176.226 177.300 0.053 0.000 1.223 291 P CA 0.055 63.186 63.100 0.051 0.000 0.784 291 P CB 0.257 32.016 31.700 0.097 0.000 0.923 292 H N 1.835 120.785 119.070 -0.200 0.000 3.325 292 H HA 0.128 4.684 4.556 0.000 0.000 0.242 292 H C 1.458 176.912 175.328 0.209 0.000 1.117 292 H CA 1.276 57.265 56.048 -0.098 0.000 1.470 292 H CB -0.795 28.812 29.762 -0.259 0.000 1.573 292 H HN 0.823 nan 8.280 nan 0.000 0.501 293 G N 2.863 111.894 108.800 0.386 0.000 2.201 293 G HA2 -0.283 3.677 3.960 0.000 0.000 0.212 293 G HA3 -0.283 3.677 3.960 0.000 0.000 0.212 293 G C 0.920 175.859 174.900 0.065 0.000 0.994 293 G CA 0.029 45.374 45.100 0.409 0.000 0.644 293 G HN 0.719 nan 8.290 nan 0.000 0.508 294 L N -2.081 119.156 121.223 0.024 0.000 3.159 294 L HA -0.370 3.970 4.340 0.000 0.000 0.370 294 L C 2.248 179.149 176.870 0.051 0.000 1.458 294 L CA 2.370 57.127 54.840 -0.139 0.000 3.093 294 L CB -1.929 39.889 42.059 -0.401 0.000 1.152 294 L HN 0.499 nan 8.230 nan 0.000 0.779 295 H N 0.615 119.744 119.070 0.098 0.000 3.479 295 H HA -0.104 4.452 4.556 0.000 0.000 0.303 295 H C 0.645 176.044 175.328 0.118 0.000 0.983 295 H CA 1.292 57.370 56.048 0.050 0.000 0.975 295 H CB -0.789 28.862 29.762 -0.185 0.000 1.701 295 H HN 0.387 nan 8.280 nan 0.000 1.018 296 D N 1.708 122.289 120.400 0.303 0.000 2.772 296 D HA -0.134 4.506 4.640 0.000 0.000 0.227 296 D C 1.140 177.541 176.300 0.167 0.000 1.114 296 D CA 0.541 54.669 54.000 0.214 0.000 0.832 296 D CB 0.252 41.189 40.800 0.229 0.000 1.154 296 D HN 0.551 nan 8.370 nan 0.000 0.514 297 E N 3.002 123.277 120.200 0.125 0.000 2.435 297 E HA -0.056 4.294 4.350 0.000 0.000 0.195 297 E C 0.563 177.209 176.600 0.077 0.000 1.029 297 E CA 0.254 56.715 56.400 0.102 0.000 0.865 297 E CB 0.088 29.836 29.700 0.079 0.000 0.833 297 E HN 0.542 nan 8.360 nan 0.000 0.510 298 N N 0.534 119.277 118.700 0.072 0.000 2.270 298 N HA 0.006 4.746 4.740 0.000 0.000 0.198 298 N C -0.185 175.348 175.510 0.037 0.000 1.117 298 N CA -0.338 52.742 53.050 0.049 0.000 0.845 298 N CB 0.464 38.977 38.487 0.044 0.000 0.980 298 N HN 0.056 nan 8.380 nan 0.000 0.486 299 E N 1.061 121.293 120.200 0.053 0.000 2.391 299 E HA 0.129 4.479 4.350 0.000 0.000 0.255 299 E C 0.370 176.948 176.600 -0.036 0.000 1.187 299 E CA -0.186 56.226 56.400 0.019 0.000 0.941 299 E CB 1.043 30.794 29.700 0.086 0.000 1.010 299 E HN 0.169 nan 8.360 nan 0.000 0.458 300 L N 1.469 122.588 121.223 -0.173 0.000 2.514 300 L HA -0.010 4.330 4.340 0.000 0.000 0.280 300 L C 0.360 177.221 176.870 -0.015 0.000 1.223 300 L CA 0.211 54.917 54.840 -0.224 0.000 0.864 300 L CB -0.091 41.569 42.059 -0.665 0.000 1.118 300 L HN 0.186 nan 8.230 nan 0.000 0.494 301 L N 1.871 123.091 121.223 -0.006 0.000 2.289 301 L HA 0.276 4.616 4.340 0.000 0.000 0.285 301 L C -0.515 176.348 176.870 -0.011 0.000 1.049 301 L CA -0.493 54.347 54.840 -0.000 0.000 0.804 301 L CB 0.843 42.917 42.059 0.025 0.000 1.195 301 L HN 0.510 nan 8.230 nan 0.000 0.428 302 W N 4.022 125.343 121.300 0.035 0.000 2.223 302 W HA 0.113 4.773 4.660 0.000 0.000 0.334 302 W C 0.423 176.866 176.519 -0.126 0.000 1.334 302 W CA -0.330 56.970 57.345 -0.075 0.000 1.246 302 W CB 0.352 29.707 29.460 -0.174 0.000 1.184 302 W HN 0.315 nan 8.180 nan 0.000 0.563 303 K N 2.175 122.559 120.400 -0.027 0.000 2.303 303 K HA 0.115 4.435 4.320 0.000 0.000 0.233 303 K C 0.963 177.397 176.600 -0.275 0.000 1.046 303 K CA -0.542 55.562 56.287 -0.305 0.000 0.895 303 K CB 0.248 32.243 32.500 -0.841 0.000 1.220 303 K HN 0.476 nan 8.250 nan 0.000 0.470 304 D N 0.571 120.874 120.400 -0.162 0.000 2.104 304 D HA -0.250 4.390 4.640 0.000 0.000 0.194 304 D C 1.750 178.101 176.300 0.085 0.000 0.994 304 D CA 1.979 56.011 54.000 0.054 0.000 0.830 304 D CB -0.881 40.005 40.800 0.142 0.000 0.959 304 D HN 0.644 nan 8.370 nan 0.000 0.452 305 Y N 0.615 121.046 120.300 0.217 0.000 2.241 305 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 305 Y C 1.704 177.768 175.900 0.273 0.000 1.166 305 Y CA 1.350 59.598 58.100 0.247 0.000 1.203 305 Y CB -0.987 37.593 38.460 0.200 0.000 0.977 305 Y HN -0.109 nan 8.280 nan 0.000 0.529 306 D N 0.642 121.143 120.400 0.169 0.000 2.123 306 D HA -0.117 4.523 4.640 0.000 0.000 0.200 306 D C 2.420 178.802 176.300 0.137 0.000 0.976 306 D CA 1.501 55.611 54.000 0.183 0.000 0.831 306 D CB -0.314 40.659 40.800 0.288 0.000 0.974 306 D HN 0.378 nan 8.370 nan 0.000 0.469 307 V N 1.661 121.649 119.914 0.122 0.000 2.287 307 V HA -0.269 3.851 4.120 0.000 0.000 0.248 307 V C 2.525 178.764 176.094 0.241 0.000 1.053 307 V CA 1.666 64.072 62.300 0.177 0.000 1.027 307 V CB -0.374 31.635 31.823 0.309 0.000 0.646 307 V HN 0.154 nan 8.190 nan 0.000 0.447 308 R N -0.479 120.178 120.500 0.263 0.000 2.073 308 R HA -0.174 4.166 4.340 0.000 0.000 0.234 308 R C 2.498 178.924 176.300 0.210 0.000 1.134 308 R CA 1.718 58.006 56.100 0.312 0.000 0.952 308 R CB -0.478 30.032 30.300 0.352 0.000 0.850 308 R HN 0.438 nan 8.270 nan 0.000 0.433 309 R N 0.323 120.861 120.500 0.063 0.000 2.115 309 R HA -0.244 4.096 4.340 0.000 0.000 0.239 309 R C 2.034 178.157 176.300 -0.294 0.000 1.133 309 R CA 2.021 57.915 56.100 -0.344 0.000 0.935 309 R CB -0.487 29.248 30.300 -0.942 0.000 0.853 309 R HN 0.199 nan 8.270 nan 0.000 0.433 310 Y N 0.245 120.409 120.300 -0.227 0.000 2.114 310 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 310 Y C 2.469 178.301 175.900 -0.112 0.000 1.165 310 Y CA 1.654 59.724 58.100 -0.049 0.000 1.148 310 Y CB -0.746 37.697 38.460 -0.028 0.000 0.972 310 Y HN 0.320 nan 8.280 nan 0.000 0.504 311 A N -0.355 122.348 122.820 -0.195 0.000 1.849 311 A HA -0.265 4.055 4.320 0.000 0.000 0.217 311 A C 2.003 179.361 177.584 -0.375 0.000 1.202 311 A CA 2.173 53.760 52.037 -0.751 0.000 0.629 311 A CB -1.501 17.236 19.000 -0.438 0.000 0.834 311 A HN 0.529 nan 8.150 nan 0.000 0.447 312 Y N -2.484 117.641 120.300 -0.291 0.000 2.242 312 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 312 Y C 2.201 178.060 175.900 -0.068 0.000 1.137 312 Y CA 1.133 59.012 58.100 -0.368 0.000 1.181 312 Y CB -0.497 37.188 38.460 -1.291 0.000 0.989 312 Y HN 0.480 nan 8.280 nan 0.000 0.527 313 W N -0.443 120.806 121.300 -0.085 0.000 2.392 313 W HA -0.158 4.502 4.660 0.000 0.000 0.279 313 W C 2.782 179.428 176.519 0.210 0.000 1.225 313 W CA 1.519 58.921 57.345 0.095 0.000 1.233 313 W CB -0.798 28.736 29.460 0.123 0.000 1.122 313 W HN -0.007 nan 8.180 nan 0.000 0.561 314 S N -1.143 114.783 115.700 0.378 0.000 2.427 314 S HA -0.062 4.408 4.470 0.000 0.000 0.224 314 S C 1.862 176.633 174.600 0.285 0.000 1.047 314 S CA 1.123 59.547 58.200 0.374 0.000 0.953 314 S CB -0.462 62.999 63.200 0.436 0.000 0.824 314 S HN -0.109 nan 8.310 nan 0.000 0.502 315 V N 1.434 121.493 119.914 0.243 0.000 2.244 315 V HA -0.055 4.065 4.120 0.000 0.000 0.244 315 V C 2.022 178.290 176.094 0.291 0.000 1.042 315 V CA 1.705 64.153 62.300 0.247 0.000 1.006 315 V CB -0.956 31.035 31.823 0.281 0.000 0.641 315 V HN 0.481 nan 8.190 nan 0.000 0.446 316 F N 0.823 120.838 119.950 0.108 0.000 2.494 316 F HA -0.041 4.486 4.527 0.000 0.000 0.298 316 F C 2.190 178.022 175.800 0.053 0.000 1.106 316 F CA 0.853 58.907 58.000 0.089 0.000 1.452 316 F CB -0.831 38.235 39.000 0.110 0.000 1.085 316 F HN 0.114 nan 8.300 nan 0.000 0.569 317 A N -1.101 121.869 122.820 0.249 0.000 2.081 317 A HA 0.463 4.783 4.320 0.000 0.000 0.214 317 A C 2.108 179.764 177.584 0.120 0.000 1.158 317 A CA 1.144 53.287 52.037 0.176 0.000 0.724 317 A CB -0.462 18.701 19.000 0.272 0.000 0.826 317 A HN 0.466 nan 8.150 nan 0.000 0.463 318 G N -1.871 106.991 108.800 0.104 0.000 2.977 318 G HA2 -0.091 3.869 3.960 0.000 0.000 0.211 318 G HA3 -0.091 3.869 3.960 0.000 0.000 0.211 318 G C 0.318 175.209 174.900 -0.016 0.000 0.994 318 G CA 0.131 45.245 45.100 0.023 0.000 0.795 318 G HN 0.441 nan 8.290 nan 0.000 0.518 319 S N 1.057 116.788 115.700 0.052 0.000 2.558 319 S HA 0.284 4.754 4.470 0.000 0.000 0.293 319 S C 1.131 175.663 174.600 -0.113 0.000 1.292 319 S CA 0.545 58.716 58.200 -0.048 0.000 1.063 319 S CB 0.105 63.280 63.200 -0.043 0.000 0.831 319 S HN 0.890 nan 8.310 nan 0.000 0.499 320 F N 0.374 120.217 119.950 -0.178 0.000 2.802 320 F HA 0.496 5.023 4.527 0.000 0.000 0.300 320 F C 0.993 176.642 175.800 -0.252 0.000 1.168 320 F CA 0.231 58.161 58.000 -0.118 0.000 1.433 320 F CB -0.389 38.534 39.000 -0.127 0.000 1.115 320 F HN 0.640 nan 8.300 nan 0.000 0.582 321 G N -0.907 107.414 108.800 -0.799 0.000 2.364 321 G HA2 0.415 4.375 3.960 0.000 0.000 0.286 321 G HA3 0.415 4.375 3.960 0.000 0.000 0.286 321 G C -2.200 172.386 174.900 -0.524 0.000 1.241 321 G CA -0.613 43.914 45.100 -0.955 0.000 0.887 321 G HN 0.509 nan 8.290 nan 0.000 0.484 322 H N -1.350 117.485 119.070 -0.391 0.000 3.140 322 H HA 0.597 5.153 4.556 0.000 0.000 0.336 322 H C -1.165 174.267 175.328 0.173 0.000 1.142 322 H CA -0.077 55.883 56.048 -0.147 0.000 1.308 322 H CB 1.742 31.502 29.762 -0.003 0.000 1.970 322 H HN 0.608 nan 8.280 nan 0.000 0.521 323 T N 4.044 118.410 114.554 -0.312 0.000 2.859 323 T HA 0.268 4.618 4.350 0.000 0.000 0.281 323 T C -1.181 173.512 174.700 -0.011 0.000 1.005 323 T CA -0.431 61.724 62.100 0.091 0.000 1.025 323 T CB 0.600 69.603 68.868 0.224 0.000 0.977 323 T HN 0.413 nan 8.240 nan 0.000 0.458 324 Y N 1.108 121.505 120.300 0.161 0.000 2.528 324 Y HA 0.718 5.268 4.550 0.000 0.000 0.335 324 Y C -0.040 175.943 175.900 0.138 0.000 1.093 324 Y CA -0.647 57.588 58.100 0.225 0.000 1.134 324 Y CB 1.476 40.174 38.460 0.397 0.000 1.253 324 Y HN 0.791 nan 8.280 nan 0.000 0.478 325 G N 3.182 111.525 108.800 -0.763 0.000 2.696 325 G HA2 0.363 4.323 3.960 0.000 0.000 0.295 325 G HA3 0.363 4.323 3.960 0.000 0.000 0.295 325 G C -2.474 171.887 174.900 -0.898 0.000 1.398 325 G CA -0.676 44.014 45.100 -0.684 0.000 0.920 325 G HN 0.825 nan 8.290 nan 0.000 0.492 326 H N 1.436 120.102 119.070 -0.673 0.000 2.667 326 H HA 0.295 4.851 4.556 0.000 0.000 0.353 326 H C 0.758 175.867 175.328 -0.366 0.000 1.072 326 H CA -0.631 55.212 56.048 -0.341 0.000 1.214 326 H CB 2.413 32.138 29.762 -0.061 0.000 1.600 326 H HN 0.507 nan 8.280 nan 0.000 0.527 327 N N 2.393 120.800 118.700 -0.488 0.000 2.060 327 N HA -0.196 4.544 4.740 0.000 0.000 0.195 327 N C 1.222 176.691 175.510 -0.068 0.000 1.028 327 N CA 2.277 55.179 53.050 -0.248 0.000 0.861 327 N CB 0.101 38.461 38.487 -0.211 0.000 1.029 327 N HN 0.467 nan 8.380 nan 0.000 0.428 328 S N -0.155 115.657 115.700 0.187 0.000 2.387 328 S HA 0.119 4.589 4.470 0.000 0.000 0.226 328 S C 1.179 175.758 174.600 -0.035 0.000 1.026 328 S CA 0.221 58.506 58.200 0.141 0.000 0.972 328 S CB 0.102 63.423 63.200 0.202 0.000 0.814 328 S HN 0.275 nan 8.310 nan 0.000 0.477 332 F N 2.186 122.027 119.950 -0.183 0.000 2.983 332 F HA -0.192 4.335 4.527 0.000 0.000 0.288 332 F C -0.098 175.698 175.800 -0.006 0.000 0.980 332 F CA 0.163 58.007 58.000 -0.261 0.000 0.965 332 F CB -1.040 37.622 39.000 -0.564 0.000 0.967 332 F HN 0.262 nan 8.300 nan 0.000 0.800 333 I N 1.264 121.941 120.570 0.178 0.000 2.752 333 I HA 0.053 4.223 4.170 0.000 0.000 0.287 333 I C 0.654 176.914 176.117 0.237 0.000 1.188 333 I CA 0.386 61.776 61.300 0.151 0.000 1.427 333 I CB 0.737 38.777 38.000 0.066 0.000 1.365 333 I HN 0.282 nan 8.210 nan 0.000 0.585 334 K N 6.264 126.766 120.400 0.169 0.000 2.435 334 K HA 0.478 4.798 4.320 0.000 0.000 0.251 334 K C -2.598 174.053 176.600 0.085 0.000 0.954 334 K CA -1.746 54.644 56.287 0.172 0.000 0.820 334 K CB 1.931 34.579 32.500 0.247 0.000 1.292 334 K HN 0.199 nan 8.250 nan 0.000 0.436 335 P HA -0.033 nan 4.420 nan 0.000 0.265 335 P C 0.514 177.843 177.300 0.047 0.000 1.193 335 P CA 0.993 64.123 63.100 0.051 0.000 0.765 335 P CB 0.478 32.216 31.700 0.065 0.000 0.823 336 G N 0.987 109.803 108.800 0.028 0.000 2.213 336 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 336 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 336 G C -0.215 174.693 174.900 0.014 0.000 0.992 336 G CA -0.181 44.930 45.100 0.019 0.000 0.632 336 G HN 0.539 nan 8.290 nan 0.000 0.511 337 V N 1.390 121.316 119.914 0.020 0.000 2.483 337 V HA 0.719 4.839 4.120 0.000 0.000 0.297 337 V C 0.917 177.015 176.094 0.007 0.000 1.027 337 V CA -0.292 62.015 62.300 0.012 0.000 0.855 337 V CB 1.472 33.307 31.823 0.021 0.000 0.995 337 V HN 0.853 nan 8.190 nan 0.000 0.424 338 G N 3.340 112.137 108.800 -0.005 0.000 2.343 338 G HA2 0.464 4.424 3.960 0.000 0.000 0.254 338 G HA3 0.464 4.424 3.960 0.000 0.000 0.254 338 G C 0.497 175.385 174.900 -0.020 0.000 1.277 338 G CA 0.347 45.440 45.100 -0.012 0.000 0.909 338 G HN 0.989 nan 8.290 nan 0.000 0.502 339 G N 0.405 109.196 108.800 -0.014 0.000 2.537 339 G HA2 0.640 4.600 3.960 0.000 0.000 0.273 339 G HA3 0.640 4.600 3.960 0.000 0.000 0.273 339 G C 0.171 175.038 174.900 -0.055 0.000 1.189 339 G CA 0.189 45.279 45.100 -0.017 0.000 0.881 339 G HN 1.042 nan 8.290 nan 0.000 0.535 340 A N -0.438 122.331 122.820 -0.086 0.000 2.304 340 A HA 0.638 4.958 4.320 0.000 0.000 0.301 340 A C -0.183 177.312 177.584 -0.147 0.000 1.132 340 A CA -0.430 51.447 52.037 -0.267 0.000 0.819 340 A CB 0.102 18.822 19.000 -0.466 0.000 1.094 340 A HN 1.340 nan 8.150 nan 0.000 0.492 341 Y N -0.187 120.105 120.300 -0.013 0.000 4.729 341 Y HA -0.238 4.312 4.550 0.000 0.000 0.239 341 Y C 1.550 177.448 175.900 -0.004 0.000 1.043 341 Y CA 1.372 59.464 58.100 -0.013 0.000 2.045 341 Y CB -1.663 36.776 38.460 -0.035 0.000 1.599 341 Y HN 2.262 nan 8.280 nan 0.000 0.655 342 G N -1.331 107.517 108.800 0.079 0.000 2.157 342 G HA2 0.052 4.012 3.960 0.000 0.000 0.239 342 G HA3 0.052 4.012 3.960 0.000 0.000 0.239 342 G C 0.365 175.296 174.900 0.051 0.000 0.982 342 G CA -0.025 45.110 45.100 0.058 0.000 0.650 342 G HN 1.555 nan 8.290 nan 0.000 0.527 343 A N -0.620 122.234 122.820 0.058 0.000 2.520 343 A HA 0.723 5.043 4.320 0.000 0.000 0.245 343 A C 1.110 178.711 177.584 0.028 0.000 1.072 343 A CA 1.905 53.969 52.037 0.045 0.000 0.761 343 A CB 0.585 19.615 19.000 0.051 0.000 1.004 343 A HN 1.792 nan 8.150 nan 0.000 0.499 344 K N 2.223 122.638 120.400 0.025 0.000 2.567 344 K HA 0.256 4.576 4.320 0.000 0.000 0.199 344 K C 0.841 177.435 176.600 -0.010 0.000 1.412 344 K CA 0.940 57.233 56.287 0.009 0.000 1.020 344 K CB -0.463 32.044 32.500 0.012 0.000 1.487 344 K HN 0.799 nan 8.250 nan 0.000 0.531 345 K N 2.721 123.120 120.400 -0.002 0.000 2.447 345 K HA 0.100 4.420 4.320 0.000 0.000 0.281 345 K C -2.581 173.954 176.600 -0.109 0.000 1.031 345 K CA -1.584 54.678 56.287 -0.042 0.000 1.019 345 K CB 0.483 32.985 32.500 0.003 0.000 0.918 345 K HN 0.040 nan 8.250 nan 0.000 0.476 346 P HA -0.120 nan 4.420 nan 0.000 0.266 346 P C 0.568 177.550 177.300 -0.530 0.000 1.195 346 P CA -0.209 62.586 63.100 -0.509 0.000 0.768 346 P CB 0.217 31.284 31.700 -1.055 0.000 0.838 347 W N 4.512 125.596 121.300 -0.360 0.000 2.321 347 W HA -0.274 4.386 4.660 0.000 0.000 0.306 347 W C 1.187 177.605 176.519 -0.168 0.000 1.217 347 W CA 1.456 58.661 57.345 -0.233 0.000 1.257 347 W CB -2.005 27.411 29.460 -0.073 0.000 1.145 347 W HN 0.433 nan 8.180 nan 0.000 0.509 348 Y N 0.663 120.302 120.300 -1.102 0.000 2.574 348 Y HA 0.023 4.573 4.550 0.000 0.000 0.294 348 Y C 1.597 177.274 175.900 -0.371 0.000 1.142 348 Y CA 1.159 58.676 58.100 -0.972 0.000 1.314 348 Y CB -1.356 36.371 38.460 -1.221 0.000 0.991 348 Y HN -0.124 nan 8.280 nan 0.000 0.555 349 D N 0.705 120.875 120.400 -0.384 0.000 2.277 349 D HA 0.107 4.747 4.640 0.000 0.000 0.209 349 D C 2.142 178.344 176.300 -0.164 0.000 0.970 349 D CA 1.070 54.965 54.000 -0.175 0.000 0.874 349 D CB -0.140 40.541 40.800 -0.199 0.000 0.982 349 D HN 0.446 nan 8.370 nan 0.000 0.504 350 A N 0.730 123.391 122.820 -0.266 0.000 2.172 350 A HA -0.030 4.290 4.320 0.000 0.000 0.216 350 A C 2.063 179.387 177.584 -0.433 0.000 1.154 350 A CA 0.402 52.192 52.037 -0.413 0.000 0.701 350 A CB -0.670 17.841 19.000 -0.815 0.000 0.789 350 A HN 0.200 nan 8.150 nan 0.000 0.465 351 L N -0.819 120.225 121.223 -0.299 0.000 2.549 351 L HA -0.102 4.238 4.340 0.000 0.000 0.229 351 L C 1.275 178.158 176.870 0.022 0.000 1.158 351 L CA 0.893 55.572 54.840 -0.268 0.000 0.842 351 L CB -0.435 41.584 42.059 -0.066 0.000 0.952 351 L HN 0.504 nan 8.230 nan 0.000 0.452 352 N N -1.596 117.109 118.700 0.007 0.000 2.205 352 N HA 0.036 4.776 4.740 0.000 0.000 0.201 352 N C -0.430 175.141 175.510 0.102 0.000 1.128 352 N CA -0.389 52.709 53.050 0.079 0.000 0.867 352 N CB 0.551 39.072 38.487 0.056 0.000 0.996 352 N HN 0.141 nan 8.380 nan 0.000 0.503 353 D N 1.814 122.272 120.400 0.096 0.000 2.389 353 D HA 0.034 4.674 4.640 0.000 0.000 0.247 353 D C -1.225 175.208 176.300 0.221 0.000 1.128 353 D CA -1.854 52.245 54.000 0.165 0.000 0.884 353 D CB 1.009 41.943 40.800 0.223 0.000 1.194 353 D HN 0.020 nan 8.370 nan 0.000 0.441 354 P HA -0.233 nan 4.420 nan 0.000 0.212 354 P C 1.438 178.861 177.300 0.205 0.000 1.174 354 P CA 1.721 64.931 63.100 0.184 0.000 0.934 354 P CB 0.007 31.807 31.700 0.167 0.000 0.791 355 G N -0.483 108.469 108.800 0.253 0.000 2.681 355 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 355 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 355 G C 1.643 176.607 174.900 0.108 0.000 1.210 355 G CA 1.457 46.731 45.100 0.291 0.000 0.783 355 G HN 0.281 nan 8.290 nan 0.000 0.609 356 Y N 2.129 122.386 120.300 -0.071 0.000 2.228 356 Y HA -0.145 4.405 4.550 0.000 0.000 0.285 356 Y C 2.058 177.856 175.900 -0.169 0.000 1.178 356 Y CA 2.016 59.847 58.100 -0.447 0.000 1.202 356 Y CB -0.067 38.333 38.460 -0.099 0.000 0.974 356 Y HN 0.207 nan 8.280 nan 0.000 0.527 357 N N 0.826 119.492 118.700 -0.057 0.000 2.314 357 N HA 0.045 4.785 4.740 0.000 0.000 0.200 357 N C -0.397 175.037 175.510 -0.126 0.000 1.135 357 N CA 0.303 53.273 53.050 -0.133 0.000 0.835 357 N CB 0.279 38.788 38.487 0.037 0.000 0.989 357 N HN 0.585 nan 8.380 nan 0.000 0.478 361 Y N 2.029 122.310 120.300 -0.032 0.000 2.333 361 Y HA -0.008 4.542 4.550 0.000 0.000 0.290 361 Y C 2.300 178.300 175.900 0.167 0.000 1.144 361 Y CA 1.167 59.336 58.100 0.116 0.000 1.228 361 Y CB -0.207 38.350 38.460 0.162 0.000 0.985 361 Y HN 0.177 nan 8.280 nan 0.000 0.542 362 L N 0.739 122.074 121.223 0.186 0.000 2.072 362 L HA -0.117 4.223 4.340 0.000 0.000 0.205 362 L C 2.317 179.026 176.870 -0.269 0.000 1.079 362 L CA 1.832 56.658 54.840 -0.023 0.000 0.752 362 L CB -0.749 41.178 42.059 -0.220 0.000 0.906 362 L HN 0.102 nan 8.230 nan 0.000 0.436 363 K N -0.575 119.652 120.400 -0.288 0.000 2.026 363 K HA -0.199 4.121 4.320 0.000 0.000 0.208 363 K C 1.894 178.223 176.600 -0.451 0.000 1.048 363 K CA 1.712 57.698 56.287 -0.502 0.000 0.929 363 K CB -0.133 32.228 32.500 -0.232 0.000 0.713 363 K HN 0.410 nan 8.250 nan 0.000 0.439 364 N N 1.261 119.810 118.700 -0.252 0.000 2.120 364 N HA -0.156 4.584 4.740 0.000 0.000 0.188 364 N C 1.154 176.521 175.510 -0.238 0.000 1.024 364 N CA 0.542 53.470 53.050 -0.204 0.000 0.852 364 N CB -0.661 37.778 38.487 -0.080 0.000 1.003 364 N HN 0.149 nan 8.380 nan 0.000 0.424 368 T N -0.373 113.922 114.554 -0.430 0.000 3.014 368 T HA 0.333 4.683 4.350 0.000 0.000 0.250 368 T C 0.079 174.180 174.700 -0.999 0.000 1.060 368 T CA 0.661 62.332 62.100 -0.716 0.000 1.040 368 T CB 0.134 68.428 68.868 -0.957 0.000 0.971 368 T HN -0.052 nan 8.240 nan 0.000 0.497 369 F N 0.648 120.294 119.950 -0.507 0.000 2.579 369 F HA 0.492 5.019 4.527 0.000 0.000 0.324 369 F C -2.527 172.891 175.800 -0.637 0.000 1.058 369 F CA -3.124 54.340 58.000 -0.893 0.000 0.944 369 F CB 0.646 38.679 39.000 -1.612 0.000 1.245 369 F HN -0.345 nan 8.300 nan 0.000 0.477 370 P HA -0.152 nan 4.420 nan 0.000 0.261 370 P C 0.003 177.312 177.300 0.014 0.000 1.158 370 P CA 0.858 63.946 63.100 -0.019 0.000 0.758 370 P CB 0.232 32.030 31.700 0.164 0.000 0.763 371 F N 3.334 123.165 119.950 -0.199 0.000 2.243 371 F HA 0.100 4.627 4.527 0.000 0.000 0.287 371 F C 1.781 177.148 175.800 -0.722 0.000 1.067 371 F CA 1.037 58.728 58.000 -0.514 0.000 1.304 371 F CB -0.223 38.330 39.000 -0.746 0.000 1.087 371 F HN 0.119 nan 8.300 nan 0.000 0.513 372 F N 1.000 120.913 119.950 -0.062 0.000 2.512 372 F HA -0.009 4.518 4.527 0.000 0.000 0.296 372 F C 2.167 177.959 175.800 -0.014 0.000 1.110 372 F CA 0.675 58.626 58.000 -0.081 0.000 1.446 372 F CB -0.544 38.540 39.000 0.141 0.000 1.092 372 F HN 0.047 nan 8.300 nan 0.000 0.554 373 E N 1.514 121.795 120.200 0.136 0.000 2.403 373 E HA -0.011 4.339 4.350 0.000 0.000 0.188 373 E C 0.367 176.968 176.600 0.002 0.000 1.056 373 E CA -0.182 56.278 56.400 0.099 0.000 0.892 373 E CB -0.379 29.376 29.700 0.092 0.000 1.049 373 E HN 0.331 nan 8.360 nan 0.000 0.465 374 R N 1.444 121.906 120.500 -0.063 0.000 2.389 374 R HA 0.272 4.612 4.340 0.000 0.000 0.295 374 R C -0.281 176.039 176.300 0.034 0.000 1.075 374 R CA -0.215 55.824 56.100 -0.103 0.000 1.005 374 R CB 0.834 31.032 30.300 -0.170 0.000 0.987 374 R HN 0.071 nan 8.270 nan 0.000 0.452 375 V N 1.923 121.796 119.914 -0.068 0.000 2.876 375 V HA 0.666 4.786 4.120 0.000 0.000 0.312 375 V C -2.666 173.384 176.094 -0.074 0.000 1.085 375 V CA -2.768 59.514 62.300 -0.031 0.000 0.945 375 V CB 1.918 33.718 31.823 -0.039 0.000 1.017 375 V HN 0.771 nan 8.190 nan 0.000 0.428 376 P HA 0.386 nan 4.420 nan 0.000 0.275 376 P C -1.154 176.111 177.300 -0.058 0.000 1.227 376 P CA 0.507 63.580 63.100 -0.046 0.000 0.781 376 P CB 0.916 32.607 31.700 -0.015 0.000 0.906 377 D N 2.028 122.389 120.400 -0.065 0.000 2.312 377 D HA 0.032 4.672 4.640 0.000 0.000 0.229 377 D C 0.805 177.067 176.300 -0.063 0.000 1.337 377 D CA -0.192 53.769 54.000 -0.066 0.000 0.964 377 D CB 0.727 41.480 40.800 -0.078 0.000 1.456 377 D HN 0.042 nan 8.370 nan 0.000 0.547 378 Q N 0.538 120.294 119.800 -0.074 0.000 2.291 378 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 378 Q C 1.791 177.759 176.000 -0.053 0.000 0.970 378 Q CA 1.002 56.754 55.803 -0.086 0.000 0.876 378 Q CB -0.107 28.553 28.738 -0.129 0.000 0.935 378 Q HN 0.600 nan 8.270 nan 0.000 0.455 379 S N -0.287 115.388 115.700 -0.042 0.000 2.465 379 S HA -0.089 4.381 4.470 0.000 0.000 0.241 379 S C 1.938 176.533 174.600 -0.007 0.000 1.000 379 S CA 0.951 59.137 58.200 -0.023 0.000 0.964 379 S CB -0.467 62.720 63.200 -0.022 0.000 0.763 379 S HN 0.123 nan 8.310 nan 0.000 0.512 380 V N 1.482 121.387 119.914 -0.014 0.000 2.626 380 V HA 0.080 4.200 4.120 0.000 0.000 0.252 380 V C 1.171 177.289 176.094 0.041 0.000 1.067 380 V CA 0.960 63.262 62.300 0.003 0.000 1.081 380 V CB -0.775 31.031 31.823 -0.027 0.000 0.686 380 V HN 0.562 nan 8.190 nan 0.000 0.468 381 I N 0.871 121.457 120.570 0.025 0.000 2.312 381 I HA 0.453 4.623 4.170 0.000 0.000 0.291 381 I C 0.557 176.698 176.117 0.040 0.000 1.031 381 I CA -0.180 61.146 61.300 0.045 0.000 1.293 381 I CB 0.957 38.967 38.000 0.018 0.000 1.403 381 I HN 0.137 nan 8.210 nan 0.000 0.484 382 A N 4.877 127.735 122.820 0.063 0.000 2.241 382 A HA 0.838 5.158 4.320 0.000 0.000 0.292 382 A C 0.893 178.497 177.584 0.033 0.000 1.152 382 A CA 0.346 52.408 52.037 0.042 0.000 0.858 382 A CB 0.014 19.042 19.000 0.046 0.000 1.206 382 A HN 0.975 nan 8.150 nan 0.000 0.505 383 G N -0.830 107.980 108.800 0.018 0.000 2.582 383 G HA2 -0.121 3.839 3.960 0.000 0.000 0.288 383 G HA3 -0.121 3.839 3.960 0.000 0.000 0.288 383 G C 0.085 174.992 174.900 0.011 0.000 1.247 383 G CA 0.911 46.019 45.100 0.013 0.000 0.972 383 G HN 1.429 nan 8.290 nan 0.000 0.557 384 Q N 0.348 120.157 119.800 0.014 0.000 2.347 384 Q HA 0.598 4.938 4.340 0.000 0.000 0.262 384 Q C 0.082 176.093 176.000 0.020 0.000 0.980 384 Q CA -0.569 55.241 55.803 0.012 0.000 0.867 384 Q CB 0.975 29.718 28.738 0.010 0.000 1.242 384 Q HN 0.731 nan 8.270 nan 0.000 0.453 385 N N 1.723 120.429 118.700 0.009 0.000 2.381 385 N HA 0.504 5.244 4.740 0.000 0.000 0.254 385 N C -0.287 175.238 175.510 0.024 0.000 1.264 385 N CA 0.416 53.473 53.050 0.011 0.000 0.942 385 N CB 0.834 39.304 38.487 -0.029 0.000 1.190 385 N HN 0.702 nan 8.380 nan 0.000 0.495 386 G N -0.320 108.507 108.800 0.045 0.000 2.522 386 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 386 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 386 G C -0.741 174.199 174.900 0.065 0.000 1.210 386 G CA -0.389 44.756 45.100 0.075 0.000 0.960 386 G HN 0.608 nan 8.290 nan 0.000 0.497 387 E N -0.194 120.054 120.200 0.081 0.000 2.222 387 E HA 0.444 4.794 4.350 0.000 0.000 0.272 387 E C 0.321 176.986 176.600 0.108 0.000 0.982 387 E CA -0.568 55.871 56.400 0.066 0.000 0.842 387 E CB 1.801 31.515 29.700 0.023 0.000 1.144 387 E HN 0.581 nan 8.360 nan 0.000 0.397 388 R N -0.013 120.553 120.500 0.110 0.000 3.883 388 R HA -0.325 4.015 4.340 0.000 0.000 0.407 388 R C 1.435 178.065 176.300 0.550 0.000 0.242 388 R CA 1.927 58.138 56.100 0.185 0.000 1.306 388 R CB -1.458 28.712 30.300 -0.216 0.000 0.973 388 R HN 0.605 nan 8.270 nan 0.000 0.574 389 Y N 1.262 121.828 120.300 0.443 0.000 2.497 389 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 389 Y C 1.861 178.005 175.900 0.407 0.000 1.137 389 Y CA 1.298 59.671 58.100 0.455 0.000 1.285 389 Y CB -0.223 38.430 38.460 0.323 0.000 0.991 389 Y HN 0.316 nan 8.280 nan 0.000 0.556 390 D N -0.057 120.600 120.400 0.429 0.000 2.340 390 D HA -0.027 4.613 4.640 0.000 0.000 0.220 390 D C 0.708 177.140 176.300 0.220 0.000 1.039 390 D CA 0.215 54.397 54.000 0.304 0.000 0.866 390 D CB -0.054 40.899 40.800 0.254 0.000 0.913 390 D HN 0.199 nan 8.370 nan 0.000 0.523 391 R N 1.322 121.955 120.500 0.223 0.000 2.272 391 R HA 0.369 4.709 4.340 0.000 0.000 0.334 391 R C -0.234 176.055 176.300 -0.018 0.000 1.117 391 R CA -0.318 55.794 56.100 0.021 0.000 0.966 391 R CB 0.242 30.454 30.300 -0.146 0.000 1.049 391 R HN -0.151 nan 8.270 nan 0.000 0.477 392 A N 4.829 127.645 122.820 -0.006 0.000 2.425 392 A HA 0.249 4.569 4.320 0.000 0.000 0.242 392 A C -0.130 177.387 177.584 -0.110 0.000 1.077 392 A CA -0.275 51.759 52.037 -0.006 0.000 0.781 392 A CB 0.402 19.418 19.000 0.028 0.000 1.020 392 A HN 0.859 nan 8.150 nan 0.000 0.494 393 I N 0.512 121.056 120.570 -0.042 0.000 2.499 393 I HA 0.624 4.794 4.170 0.000 0.000 0.288 393 I C -0.180 176.040 176.117 0.172 0.000 1.048 393 I CA -0.463 60.795 61.300 -0.070 0.000 1.062 393 I CB 1.683 39.581 38.000 -0.170 0.000 1.238 393 I HN 0.752 nan 8.210 nan 0.000 0.426 394 A N 4.801 127.691 122.820 0.115 0.000 2.342 394 A HA 0.777 5.097 4.320 0.000 0.000 0.323 394 A C -0.650 176.970 177.584 0.060 0.000 1.125 394 A CA -0.473 51.657 52.037 0.155 0.000 0.785 394 A CB 1.804 20.828 19.000 0.040 0.000 1.221 394 A HN 0.620 nan 8.150 nan 0.000 0.463 395 T N 0.850 115.378 114.554 -0.043 0.000 2.907 395 T HA 0.790 5.140 4.350 0.000 0.000 0.292 395 T C -0.430 174.094 174.700 -0.292 0.000 1.043 395 T CA -0.569 61.403 62.100 -0.213 0.000 1.003 395 T CB 0.884 69.511 68.868 -0.401 0.000 1.084 395 T HN 1.123 nan 8.240 nan 0.000 0.483 396 R N 1.129 121.430 120.500 -0.333 0.000 2.781 396 R HA 0.826 5.166 4.340 0.000 0.000 0.268 396 R C -0.144 175.757 176.300 -0.665 0.000 1.047 396 R CA -1.090 54.691 56.100 -0.532 0.000 0.925 396 R CB 0.663 30.735 30.300 -0.380 0.000 1.246 396 R HN 0.753 nan 8.270 nan 0.000 0.456 397 G N -0.452 107.744 108.800 -1.007 0.000 3.356 397 G HA2 0.220 4.180 3.960 0.000 0.000 0.178 397 G HA3 0.220 4.180 3.960 0.000 0.000 0.178 397 G C -0.419 174.248 174.900 -0.389 0.000 1.130 397 G CA -0.464 44.203 45.100 -0.722 0.000 0.800 397 G HN 0.498 nan 8.290 nan 0.000 0.669 398 N N 0.583 119.150 118.700 -0.222 0.000 2.499 398 N HA 0.055 4.795 4.740 0.000 0.000 0.182 398 N C 0.468 175.959 175.510 -0.032 0.000 1.034 398 N CA 1.309 54.312 53.050 -0.078 0.000 0.882 398 N CB 0.428 38.922 38.487 0.012 0.000 1.125 398 N HN 0.562 nan 8.380 nan 0.000 0.436 399 D N -0.960 119.464 120.400 0.040 0.000 2.571 399 D HA 0.053 4.693 4.640 0.000 0.000 0.239 399 D C -0.257 176.168 176.300 0.208 0.000 1.267 399 D CA -0.580 53.513 54.000 0.155 0.000 0.823 399 D CB -0.645 40.331 40.800 0.294 0.000 1.056 399 D HN 0.358 nan 8.370 nan 0.000 0.494 400 Y N -0.735 119.508 120.300 -0.094 0.000 2.641 400 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 400 Y C -2.171 173.554 175.900 -0.292 0.000 1.174 400 Y CA -1.653 56.315 58.100 -0.220 0.000 1.057 400 Y CB 0.678 38.904 38.460 -0.390 0.000 1.322 400 Y HN -0.082 nan 8.280 nan 0.000 0.457 404 Y N 4.959 125.202 120.300 -0.094 0.000 2.341 404 Y HA 0.710 5.260 4.550 0.000 0.000 0.340 404 Y C -0.014 175.804 175.900 -0.138 0.000 0.997 404 Y CA -0.336 57.589 58.100 -0.292 0.000 1.149 404 Y CB 1.273 39.336 38.460 -0.662 0.000 1.171 404 Y HN 0.735 nan 8.280 nan 0.000 0.494 405 N N 5.474 123.723 118.700 -0.751 0.000 2.442 405 N HA 0.063 4.803 4.740 0.000 0.000 0.274 405 N C -0.477 174.415 175.510 -1.031 0.000 1.002 405 N CA -0.363 52.276 53.050 -0.684 0.000 0.910 405 N CB 0.630 38.850 38.487 -0.445 0.000 1.244 405 N HN 0.835 nan 8.380 nan 0.000 0.492 406 Y N 2.645 122.494 120.300 -0.752 0.000 2.389 406 Y HA 0.009 4.559 4.550 0.000 0.000 0.292 406 Y C 2.109 177.799 175.900 -0.350 0.000 1.117 406 Y CA 1.787 59.528 58.100 -0.599 0.000 1.195 406 Y CB 0.212 38.458 38.460 -0.356 0.000 1.076 406 Y HN 0.598 nan 8.280 nan 0.000 0.548 407 T N -3.917 110.521 114.554 -0.192 0.000 3.009 407 T HA 0.278 4.628 4.350 0.000 0.000 0.258 407 T C 1.783 176.396 174.700 -0.145 0.000 1.063 407 T CA 0.811 62.728 62.100 -0.306 0.000 1.139 407 T CB -0.282 68.476 68.868 -0.183 0.000 0.890 407 T HN 0.586 nan 8.240 nan 0.000 0.471 408 G N 1.749 110.601 108.800 0.086 0.000 2.176 408 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 408 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 408 G C 0.185 175.307 174.900 0.369 0.000 0.986 408 G CA 0.035 45.331 45.100 0.326 0.000 0.643 408 G HN 0.840 nan 8.290 nan 0.000 0.522 409 R N 1.473 122.239 120.500 0.444 0.000 2.494 409 R HA 0.254 4.594 4.340 0.000 0.000 0.291 409 R C -1.416 175.011 176.300 0.212 0.000 0.953 409 R CA -0.334 55.964 56.100 0.330 0.000 1.098 409 R CB 0.082 30.590 30.300 0.346 0.000 0.911 409 R HN 0.181 nan 8.270 nan 0.000 0.407 413 V N 1.931 122.037 119.914 0.319 0.000 2.540 413 V HA 0.273 4.393 4.120 0.000 0.000 0.302 413 V C -0.643 175.694 176.094 0.405 0.000 1.035 413 V CA -0.730 61.793 62.300 0.372 0.000 0.873 413 V CB 1.899 34.034 31.823 0.521 0.000 0.992 413 V HN 0.650 nan 8.190 nan 0.000 0.428 414 D N 3.672 124.245 120.400 0.289 0.000 2.468 414 D HA 0.234 4.874 4.640 0.000 0.000 0.218 414 D C 0.633 177.147 176.300 0.356 0.000 1.155 414 D CA -0.376 53.776 54.000 0.252 0.000 0.924 414 D CB 0.511 41.383 40.800 0.120 0.000 1.029 414 D HN 0.325 nan 8.370 nan 0.000 0.515 415 F N 1.310 121.326 119.950 0.111 0.000 2.583 415 F HA -0.109 4.418 4.527 0.000 0.000 0.297 415 F C 2.491 178.331 175.800 0.066 0.000 1.131 415 F CA 0.548 58.605 58.000 0.095 0.000 1.467 415 F CB -0.763 38.336 39.000 0.165 0.000 1.097 415 F HN 0.349 nan 8.300 nan 0.000 0.586 416 S N -1.304 114.534 115.700 0.230 0.000 2.720 416 S HA -0.006 4.464 4.470 0.000 0.000 0.222 416 S C 1.564 176.208 174.600 0.074 0.000 0.958 416 S CA 0.034 58.313 58.200 0.131 0.000 0.943 416 S CB -0.267 62.990 63.200 0.096 0.000 0.779 416 S HN 0.114 nan 8.310 nan 0.000 0.526 417 K N 1.387 121.820 120.400 0.055 0.000 2.426 417 K HA 0.356 4.676 4.320 0.000 0.000 0.193 417 K C 0.801 177.383 176.600 -0.030 0.000 1.028 417 K CA 0.169 56.456 56.287 0.000 0.000 1.047 417 K CB -0.144 32.342 32.500 -0.024 0.000 0.821 417 K HN 0.781 nan 8.250 nan 0.000 0.513 418 I N -2.770 117.792 120.570 -0.013 0.000 2.969 418 I HA 0.347 4.517 4.170 0.000 0.000 0.307 418 I C 0.057 176.192 176.117 0.031 0.000 1.149 418 I CA -1.180 60.105 61.300 -0.024 0.000 1.008 418 I CB 2.071 40.028 38.000 -0.072 0.000 1.232 418 I HN -0.157 nan 8.210 nan 0.000 0.435 419 S N 2.452 118.176 115.700 0.041 0.000 2.576 419 S HA 0.661 5.131 4.470 0.000 0.000 0.272 419 S C 0.321 174.974 174.600 0.089 0.000 1.352 419 S CA 0.340 58.579 58.200 0.065 0.000 1.021 419 S CB 0.557 63.798 63.200 0.069 0.000 0.887 419 S HN 2.199 nan 8.310 nan 0.000 0.542 420 G N -0.120 108.736 108.800 0.092 0.000 3.014 420 G HA2 0.449 4.409 3.960 0.000 0.000 0.683 420 G HA3 0.449 4.409 3.960 0.000 0.000 0.683 420 G C 0.239 175.207 174.900 0.113 0.000 1.271 420 G CA -0.255 44.909 45.100 0.106 0.000 0.843 420 G HN 1.449 nan 8.290 nan 0.000 0.612 421 A N 1.587 124.468 122.820 0.101 0.000 1.970 421 A HA 0.420 4.740 4.320 0.000 0.000 0.216 421 A C 1.237 178.895 177.584 0.124 0.000 1.170 421 A CA 1.783 53.880 52.037 0.099 0.000 0.645 421 A CB 0.081 19.125 19.000 0.075 0.000 0.816 421 A HN 0.641 nan 8.150 nan 0.000 0.447 422 K N -1.132 119.346 120.400 0.131 0.000 2.426 422 K HA 0.620 4.940 4.320 0.000 0.000 0.251 422 K C -0.787 175.925 176.600 0.187 0.000 0.941 422 K CA -0.249 56.132 56.287 0.156 0.000 0.808 422 K CB 2.060 34.627 32.500 0.112 0.000 1.265 422 K HN 0.142 nan 8.250 nan 0.000 0.432 423 K N 1.578 122.128 120.400 0.250 0.000 2.426 423 K HA 0.435 4.755 4.320 0.000 0.000 0.251 423 K C -0.827 175.919 176.600 0.242 0.000 0.941 423 K CA -0.889 55.545 56.287 0.245 0.000 0.808 423 K CB 1.065 33.716 32.500 0.253 0.000 1.265 423 K HN 0.593 nan 8.250 nan 0.000 0.432 424 N N 0.202 118.998 118.700 0.161 0.000 2.487 424 N HA 0.716 5.456 4.740 0.000 0.000 0.292 424 N C -0.863 174.521 175.510 -0.210 0.000 1.108 424 N CA -0.241 52.790 53.050 -0.032 0.000 0.956 424 N CB 1.903 40.300 38.487 -0.150 0.000 1.176 424 N HN 0.903 nan 8.380 nan 0.000 0.484 425 A N 1.601 124.170 122.820 -0.419 0.000 2.386 425 A HA 0.753 5.073 4.320 0.000 0.000 0.311 425 A C -1.309 175.952 177.584 -0.538 0.000 1.068 425 A CA -0.734 51.076 52.037 -0.379 0.000 0.743 425 A CB 1.525 20.306 19.000 -0.365 0.000 1.258 425 A HN 0.580 nan 8.150 nan 0.000 0.429 426 W N 0.685 121.901 121.300 -0.141 0.000 2.950 426 W HA 0.435 5.095 4.660 0.000 0.000 0.340 426 W C -1.497 174.960 176.519 -0.103 0.000 1.139 426 W CA -0.839 56.499 57.345 -0.012 0.000 1.188 426 W CB 1.795 31.358 29.460 0.172 0.000 1.426 426 W HN 0.777 nan 8.180 nan 0.000 0.531 427 W N 2.163 123.708 121.300 0.409 0.000 2.349 427 W HA 0.283 4.943 4.660 0.000 0.000 0.309 427 W C -0.850 175.880 176.519 0.352 0.000 1.083 427 W CA -0.791 56.749 57.345 0.325 0.000 1.224 427 W CB 0.944 30.595 29.460 0.319 0.000 1.256 427 W HN 0.088 nan 8.180 nan 0.000 0.461 428 Y N 4.092 124.663 120.300 0.452 0.000 2.376 428 Y HA 0.316 4.866 4.550 0.000 0.000 0.326 428 Y C 0.311 176.308 175.900 0.161 0.000 0.970 428 Y CA -1.124 57.135 58.100 0.264 0.000 1.248 428 Y CB 0.758 39.355 38.460 0.228 0.000 1.117 428 Y HN 0.319 nan 8.280 nan 0.000 0.476 429 T N 0.830 115.227 114.554 -0.261 0.000 2.794 429 T HA 0.139 4.489 4.350 0.000 0.000 0.296 429 T C 1.252 175.622 174.700 -0.550 0.000 0.949 429 T CA 0.041 61.950 62.100 -0.317 0.000 1.101 429 T CB 1.192 69.917 68.868 -0.238 0.000 0.905 429 T HN 0.751 nan 8.240 nan 0.000 0.516 430 T N 0.366 114.714 114.554 -0.342 0.000 2.995 430 T HA -0.102 4.248 4.350 0.000 0.000 0.269 430 T C 1.552 176.140 174.700 -0.188 0.000 1.091 430 T CA 0.627 62.586 62.100 -0.235 0.000 1.128 430 T CB -0.350 68.413 68.868 -0.174 0.000 0.891 430 T HN 0.811 nan 8.240 nan 0.000 0.492 431 K N 1.615 121.893 120.400 -0.204 0.000 2.296 431 K HA -0.003 4.317 4.320 0.000 0.000 0.200 431 K C 1.348 177.760 176.600 -0.314 0.000 1.048 431 K CA 1.332 57.551 56.287 -0.114 0.000 0.966 431 K CB 0.033 32.514 32.500 -0.032 0.000 0.754 431 K HN 0.513 nan 8.250 nan 0.000 0.466 432 D N -1.220 118.802 120.400 -0.630 0.000 2.510 432 D HA 0.089 4.729 4.640 0.000 0.000 0.234 432 D C 1.054 176.685 176.300 -1.115 0.000 1.178 432 D CA 0.373 53.948 54.000 -0.709 0.000 0.816 432 D CB 0.183 40.813 40.800 -0.284 0.000 1.143 432 D HN 0.256 nan 8.370 nan 0.000 0.526 433 G N 1.115 109.148 108.800 -1.279 0.000 2.168 433 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 433 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 433 G C 0.018 174.726 174.900 -0.319 0.000 0.997 433 G CA 0.428 45.029 45.100 -0.833 0.000 0.708 433 G HN 0.446 nan 8.290 nan 0.000 0.520 434 K N -0.624 119.586 120.400 -0.317 0.000 2.270 434 K HA 0.542 4.862 4.320 0.000 0.000 0.276 434 K C -0.165 176.483 176.600 0.080 0.000 1.023 434 K CA -0.713 55.541 56.287 -0.055 0.000 0.955 434 K CB 1.319 33.795 32.500 -0.041 0.000 0.975 434 K HN 0.113 nan 8.250 nan 0.000 0.471 435 L N 2.569 123.924 121.223 0.221 0.000 2.296 435 L HA 0.260 4.600 4.340 0.000 0.000 0.286 435 L C -0.720 176.377 176.870 0.379 0.000 1.023 435 L CA 0.025 55.079 54.840 0.357 0.000 0.812 435 L CB 1.382 43.617 42.059 0.293 0.000 1.223 435 L HN 0.632 nan 8.230 nan 0.000 0.421 436 E N 3.736 124.230 120.200 0.489 0.000 2.191 436 E HA 0.179 4.529 4.350 0.000 0.000 0.263 436 E C -1.804 175.122 176.600 0.545 0.000 0.881 436 E CA -0.797 55.888 56.400 0.475 0.000 0.757 436 E CB 1.136 31.099 29.700 0.439 0.000 1.147 436 E HN 0.567 nan 8.360 nan 0.000 0.414 437 Y N 5.466 125.958 120.300 0.320 0.000 2.335 437 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 437 Y C 0.391 176.297 175.900 0.010 0.000 1.094 437 Y CA 0.050 58.173 58.100 0.039 0.000 1.253 437 Y CB 0.613 39.085 38.460 0.020 0.000 1.203 437 Y HN 0.615 nan 8.280 nan 0.000 0.508 438 I N 3.862 124.006 120.570 -0.711 0.000 2.512 438 I HA 0.312 4.482 4.170 0.000 0.000 0.247 438 I C 1.259 176.924 176.117 -0.754 0.000 1.094 438 I CA 0.862 61.884 61.300 -0.464 0.000 1.427 438 I CB -0.180 37.680 38.000 -0.233 0.000 1.149 438 I HN 0.814 nan 8.210 nan 0.000 0.438 439 G N 0.928 108.953 108.800 -1.292 0.000 2.339 439 G HA2 0.075 4.035 3.960 0.000 0.000 0.275 439 G HA3 0.075 4.035 3.960 0.000 0.000 0.275 439 G C -1.610 173.110 174.900 -0.300 0.000 1.323 439 G CA -0.729 43.845 45.100 -0.877 0.000 0.927 439 G HN 0.244 nan 8.290 nan 0.000 0.486 440 E N -0.845 119.239 120.200 -0.193 0.000 2.227 440 E HA 0.803 5.153 4.350 0.000 0.000 0.268 440 E C -1.347 175.080 176.600 -0.289 0.000 0.990 440 E CA -0.730 55.651 56.400 -0.033 0.000 0.856 440 E CB 2.178 31.884 29.700 0.010 0.000 1.159 440 E HN 0.313 nan 8.360 nan 0.000 0.401 441 F N -0.774 119.142 119.950 -0.058 0.000 2.715 441 F HA 0.380 4.907 4.527 0.000 0.000 0.318 441 F C 0.864 176.641 175.800 -0.038 0.000 1.141 441 F CA -0.079 57.826 58.000 -0.158 0.000 0.950 441 F CB 0.608 39.348 39.000 -0.434 0.000 1.374 441 F HN 0.685 nan 8.300 nan 0.000 0.477 442 D N -0.652 119.865 120.400 0.194 0.000 2.158 442 D HA 0.386 5.026 4.640 0.000 0.000 0.275 442 D C 0.597 177.075 176.300 0.298 0.000 1.170 442 D CA 0.537 54.675 54.000 0.230 0.000 1.007 442 D CB -0.646 40.297 40.800 0.237 0.000 1.144 442 D HN 0.805 nan 8.370 nan 0.000 0.509 443 N N -1.586 117.273 118.700 0.265 0.000 2.159 443 N HA 0.488 5.228 4.740 0.000 0.000 0.217 443 N C 1.061 176.708 175.510 0.227 0.000 1.223 443 N CA 0.779 53.987 53.050 0.264 0.000 0.896 443 N CB 0.951 39.543 38.487 0.175 0.000 1.064 443 N HN 0.768 nan 8.380 nan 0.000 0.518 444 G N -0.410 108.478 108.800 0.146 0.000 2.574 444 G HA2 0.505 4.465 3.960 0.000 0.000 0.248 444 G HA3 0.505 4.465 3.960 0.000 0.000 0.248 444 G C -0.124 174.696 174.900 -0.133 0.000 1.422 444 G CA -0.001 45.087 45.100 -0.020 0.000 1.051 444 G HN 0.297 nan 8.290 nan 0.000 0.560 445 V N 0.884 120.641 119.914 -0.261 0.000 2.732 445 V HA 0.363 4.483 4.120 0.000 0.000 0.297 445 V C -0.233 175.484 176.094 -0.627 0.000 1.060 445 V CA -0.055 62.104 62.300 -0.236 0.000 1.038 445 V CB 0.939 32.693 31.823 -0.114 0.000 1.003 445 V HN 0.617 nan 8.190 nan 0.000 0.481 446 H N 2.667 121.603 119.070 -0.223 0.000 2.930 446 H HA 0.409 4.965 4.556 0.000 0.000 0.371 446 H C -0.719 174.390 175.328 -0.364 0.000 1.169 446 H CA -0.920 54.884 56.048 -0.408 0.000 1.157 446 H CB 2.474 31.757 29.762 -0.798 0.000 1.789 446 H HN 0.557 nan 8.280 nan 0.000 0.547 447 K N 2.175 122.362 120.400 -0.356 0.000 2.156 447 K HA 0.455 4.775 4.320 0.000 0.000 0.271 447 K C -1.435 174.864 176.600 -0.502 0.000 0.995 447 K CA -0.258 55.891 56.287 -0.230 0.000 0.890 447 K CB 0.668 33.101 32.500 -0.111 0.000 1.073 447 K HN 0.250 nan 8.250 nan 0.000 0.454 448 F N 1.583 121.614 119.950 0.135 0.000 2.576 448 F HA 0.347 4.874 4.527 0.000 0.000 0.313 448 F C -0.451 175.526 175.800 0.295 0.000 1.078 448 F CA -0.681 57.457 58.000 0.230 0.000 0.921 448 F CB 2.492 41.638 39.000 0.242 0.000 1.232 448 F HN 0.459 nan 8.300 nan 0.000 0.459 449 Q N 2.227 122.344 119.800 0.529 0.000 2.444 449 Q HA 0.135 4.475 4.340 0.000 0.000 0.239 449 Q C -1.531 174.568 176.000 0.165 0.000 0.853 449 Q CA -0.538 55.451 55.803 0.310 0.000 0.856 449 Q CB 1.192 30.025 28.738 0.158 0.000 1.413 449 Q HN 0.808 nan 8.270 nan 0.000 0.437 450 H N 2.716 121.634 119.070 -0.255 0.000 2.732 450 H HA 0.017 4.573 4.556 0.000 0.000 0.351 450 H C -0.783 174.236 175.328 -0.516 0.000 1.090 450 H CA 0.531 56.038 56.048 -0.902 0.000 1.431 450 H CB 1.223 29.900 29.762 -1.808 0.000 1.447 450 H HN 0.675 nan 8.280 nan 0.000 0.582 451 D N 3.070 122.880 120.400 -0.984 0.000 2.455 451 D HA 0.089 4.729 4.640 0.000 0.000 0.234 451 D C -0.932 175.090 176.300 -0.462 0.000 1.224 451 D CA 0.120 53.787 54.000 -0.555 0.000 0.999 451 D CB -0.438 40.097 40.800 -0.442 0.000 1.072 451 D HN 0.580 nan 8.370 nan 0.000 0.514 452 S N 0.741 116.308 115.700 -0.222 0.000 2.578 452 S HA 0.571 5.041 4.470 0.000 0.000 0.272 452 S C 0.178 174.748 174.600 -0.051 0.000 1.145 452 S CA -0.858 57.282 58.200 -0.101 0.000 0.835 452 S CB 0.551 63.743 63.200 -0.013 0.000 1.104 452 S HN 0.325 nan 8.310 nan 0.000 0.458 453 G N 0.787 109.560 108.800 -0.044 0.000 2.265 453 G HA2 0.305 4.265 3.960 0.000 0.000 0.240 453 G HA3 0.305 4.265 3.960 0.000 0.000 0.240 453 G C -0.436 174.469 174.900 0.007 0.000 1.270 453 G CA -0.039 45.052 45.100 -0.015 0.000 0.901 453 G HN 0.890 nan 8.290 nan 0.000 0.507 454 Y N 2.824 123.090 120.300 -0.056 0.000 2.442 454 Y HA 0.284 4.834 4.550 0.000 0.000 0.330 454 Y C 1.123 176.985 175.900 -0.063 0.000 1.129 454 Y CA 0.625 58.699 58.100 -0.043 0.000 1.365 454 Y CB 0.809 39.262 38.460 -0.013 0.000 1.233 454 Y HN 0.926 nan 8.280 nan 0.000 0.529 455 S N 3.394 118.636 115.700 -0.763 0.000 3.608 455 S HA -0.204 4.266 4.470 0.000 0.000 0.382 455 S C 0.259 174.612 174.600 -0.411 0.000 0.945 455 S CA 0.875 58.681 58.200 -0.656 0.000 1.256 455 S CB -1.725 61.078 63.200 -0.662 0.000 0.913 455 S HN 1.256 nan 8.310 nan 0.000 0.518 456 S N 0.235 115.693 115.700 -0.403 0.000 2.846 456 S HA 0.542 5.012 4.470 0.000 0.000 0.249 456 S C 1.406 175.786 174.600 -0.367 0.000 1.028 456 S CA 0.447 58.461 58.200 -0.310 0.000 1.043 456 S CB 0.517 63.606 63.200 -0.185 0.000 0.990 456 S HN 2.231 nan 8.310 nan 0.000 0.564 457 G N 2.346 110.811 108.800 -0.558 0.000 2.168 457 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 457 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 457 G C 0.039 174.780 174.900 -0.265 0.000 0.997 457 G CA 0.156 44.988 45.100 -0.447 0.000 0.708 457 G HN 0.550 nan 8.290 nan 0.000 0.520 458 N N 2.007 120.520 118.700 -0.312 0.000 2.714 458 N HA 0.187 4.927 4.740 0.000 0.000 0.298 458 N C 0.076 175.474 175.510 -0.188 0.000 1.298 458 N CA 0.251 53.184 53.050 -0.195 0.000 1.007 458 N CB 0.293 38.691 38.487 -0.149 0.000 1.318 458 N HN 0.695 nan 8.380 nan 0.000 0.516 459 D N 1.010 121.247 120.400 -0.271 0.000 2.472 459 D HA -0.077 4.563 4.640 0.000 0.000 0.237 459 D C 0.469 176.623 176.300 -0.244 0.000 1.141 459 D CA 0.761 54.556 54.000 -0.341 0.000 0.875 459 D CB 0.505 41.243 40.800 -0.103 0.000 1.192 459 D HN 0.392 nan 8.370 nan 0.000 0.450 460 H N -1.859 116.968 119.070 -0.405 0.000 2.980 460 H HA 0.645 5.201 4.556 0.000 0.000 0.367 460 H C -1.364 173.928 175.328 -0.060 0.000 1.206 460 H CA -1.274 54.614 56.048 -0.268 0.000 1.126 460 H CB 0.775 30.224 29.762 -0.521 0.000 1.838 460 H HN 0.217 nan 8.280 nan 0.000 0.552 461 V N 2.340 122.413 119.914 0.265 0.000 2.540 461 V HA 0.141 4.261 4.120 0.000 0.000 0.302 461 V C -0.263 176.061 176.094 0.385 0.000 1.035 461 V CA -0.864 61.626 62.300 0.317 0.000 0.873 461 V CB 1.911 33.977 31.823 0.405 0.000 0.992 461 V HN 0.610 nan 8.190 nan 0.000 0.428 462 L N 6.851 128.210 121.223 0.227 0.000 2.278 462 L HA 0.530 4.870 4.340 0.000 0.000 0.287 462 L C -0.389 176.436 176.870 -0.075 0.000 1.072 462 L CA 0.548 55.346 54.840 -0.072 0.000 0.819 462 L CB 0.356 42.242 42.059 -0.288 0.000 1.176 462 L HN 0.521 nan 8.230 nan 0.000 0.435 463 I N 6.474 127.014 120.570 -0.049 0.000 2.328 463 I HA 0.332 4.502 4.170 0.000 0.000 0.287 463 I C -0.750 175.373 176.117 0.011 0.000 1.012 463 I CA -0.680 60.619 61.300 -0.001 0.000 1.195 463 I CB 1.315 39.406 38.000 0.152 0.000 1.350 463 I HN 0.265 nan 8.210 nan 0.000 0.464 464 V N 7.433 127.239 119.914 -0.181 0.000 2.448 464 V HA 0.521 4.641 4.120 0.000 0.000 0.295 464 V C -0.017 176.040 176.094 -0.061 0.000 1.025 464 V CA -0.605 61.541 62.300 -0.256 0.000 0.859 464 V CB 2.125 33.432 31.823 -0.860 0.000 0.988 464 V HN 0.418 nan 8.190 nan 0.000 0.431 465 V N 2.470 122.494 119.914 0.184 0.000 2.876 465 V HA 0.422 4.542 4.120 0.000 0.000 0.312 465 V C -0.418 175.838 176.094 0.269 0.000 1.085 465 V CA -0.850 61.627 62.300 0.294 0.000 0.945 465 V CB 2.342 34.485 31.823 0.534 0.000 1.017 465 V HN 0.896 nan 8.190 nan 0.000 0.428 466 D N 2.142 122.697 120.400 0.258 0.000 2.472 466 D HA -0.024 4.616 4.640 0.000 0.000 0.248 466 D C 1.516 177.942 176.300 0.210 0.000 1.174 466 D CA 0.957 55.082 54.000 0.208 0.000 0.883 466 D CB 1.464 42.383 40.800 0.198 0.000 1.149 466 D HN 0.731 nan 8.370 nan 0.000 0.488 467 S N 2.164 117.970 115.700 0.176 0.000 2.402 467 S HA -0.260 4.210 4.470 0.000 0.000 0.233 467 S C 1.818 176.488 174.600 0.117 0.000 1.030 467 S CA 1.433 59.726 58.200 0.156 0.000 1.003 467 S CB -0.495 62.781 63.200 0.126 0.000 0.813 467 S HN 0.493 nan 8.310 nan 0.000 0.477 468 S N 0.806 116.564 115.700 0.096 0.000 2.515 468 S HA 0.162 4.632 4.470 0.000 0.000 0.231 468 S C 0.626 175.237 174.600 0.017 0.000 0.987 468 S CA -0.036 58.198 58.200 0.055 0.000 0.936 468 S CB -0.248 62.984 63.200 0.053 0.000 0.766 468 S HN 0.299 nan 8.310 nan 0.000 0.528 469 K N 2.623 123.039 120.400 0.027 0.000 2.087 469 K HA 0.314 4.634 4.320 0.000 0.000 0.255 469 K C -0.559 175.963 176.600 -0.130 0.000 0.988 469 K CA -0.400 55.805 56.287 -0.137 0.000 0.915 469 K CB 0.863 33.282 32.500 -0.135 0.000 1.043 469 K HN 0.343 nan 8.250 nan 0.000 0.457 470 D N -0.053 120.155 120.400 -0.320 0.000 2.788 470 D HA 0.047 4.687 4.640 0.000 0.000 0.289 470 D C 0.365 176.533 176.300 -0.221 0.000 1.340 470 D CA -0.299 53.596 54.000 -0.174 0.000 0.831 470 D CB -0.316 40.402 40.800 -0.136 0.000 1.103 470 D HN 0.281 nan 8.370 nan 0.000 0.476 471 Y N 0.295 120.562 120.300 -0.054 0.000 2.224 471 Y HA 0.029 4.579 4.550 0.000 0.000 0.289 471 Y C 1.037 176.709 175.900 -0.380 0.000 1.146 471 Y CA 0.524 58.492 58.100 -0.220 0.000 1.182 471 Y CB 0.119 38.500 38.460 -0.132 0.000 0.983 471 Y HN -0.034 nan 8.280 nan 0.000 0.524 472 V N 0.882 120.672 119.914 -0.207 0.000 2.638 472 V HA 0.277 4.397 4.120 0.000 0.000 0.306 472 V C -0.434 175.501 176.094 -0.264 0.000 1.052 472 V CA -1.740 60.263 62.300 -0.496 0.000 0.885 472 V CB 2.086 33.241 31.823 -1.114 0.000 0.999 472 V HN -0.163 nan 8.190 nan 0.000 0.424 473 K N 2.727 123.046 120.400 -0.135 0.000 2.218 473 K HA 0.357 4.677 4.320 0.000 0.000 0.276 473 K C 0.941 177.710 176.600 0.282 0.000 1.022 473 K CA -0.282 56.045 56.287 0.066 0.000 0.946 473 K CB 1.278 33.779 32.500 0.002 0.000 1.000 473 K HN 0.552 nan 8.250 nan 0.000 0.468 474 K N 0.674 121.195 120.400 0.201 0.000 2.360 474 K HA -0.164 4.156 4.320 0.000 0.000 0.201 474 K C 0.834 177.397 176.600 -0.061 0.000 1.046 474 K CA 1.213 57.407 56.287 -0.154 0.000 0.945 474 K CB 0.182 32.298 32.500 -0.641 0.000 0.750 474 K HN 0.439 nan 8.250 nan 0.000 0.464 475 D N 0.067 120.487 120.400 0.033 0.000 2.369 475 D HA -0.029 4.611 4.640 0.000 0.000 0.211 475 D C -0.515 175.839 176.300 0.090 0.000 1.077 475 D CA -0.358 53.672 54.000 0.051 0.000 0.842 475 D CB 0.028 40.838 40.800 0.016 0.000 0.947 475 D HN 0.030 nan 8.370 nan 0.000 0.509 476 C N 0.864 120.229 119.300 0.109 0.000 2.657 476 C HA 0.339 4.799 4.460 0.000 0.000 0.404 476 C C 1.264 176.334 174.990 0.132 0.000 1.369 476 C CA -0.046 59.015 59.018 0.072 0.000 1.665 476 C CB -1.742 25.988 27.740 -0.016 0.000 2.453 476 C HN 0.440 nan 8.230 nan 0.000 0.599 477 Y N 5.168 125.532 120.300 0.106 0.000 2.683 477 Y HA 0.465 5.015 4.550 0.000 0.000 0.297 477 Y C 0.619 176.588 175.900 0.115 0.000 1.147 477 Y CA 0.269 58.446 58.100 0.127 0.000 1.274 477 Y CB -0.938 37.581 38.460 0.099 0.000 1.143 477 Y HN 0.951 nan 8.280 nan 0.000 0.527 478 Q N -0.996 118.873 119.800 0.115 0.000 3.558 478 Q HA 0.109 4.449 4.340 0.000 0.000 0.131 478 Q C -1.576 174.487 176.000 0.106 0.000 0.960 478 Q CA -0.457 55.421 55.803 0.125 0.000 1.298 478 Q CB -1.250 27.544 28.738 0.093 0.000 1.421 478 Q HN 0.442 nan 8.270 nan 0.000 0.607 479 I N 3.436 124.105 120.570 0.165 0.000 2.662 479 I HA 0.027 4.197 4.170 0.000 0.000 0.285 479 I C 0.260 176.424 176.117 0.080 0.000 1.161 479 I CA 0.534 61.878 61.300 0.073 0.000 1.415 479 I CB 0.130 38.164 38.000 0.057 0.000 1.385 479 I HN 0.550 nan 8.210 nan 0.000 0.552 480 D N 4.796 125.195 120.400 -0.002 0.000 2.411 480 D HA 0.200 4.840 4.640 0.000 0.000 0.251 480 D C 0.178 176.449 176.300 -0.048 0.000 1.201 480 D CA -0.212 53.782 54.000 -0.010 0.000 0.996 480 D CB 0.637 41.415 40.800 -0.036 0.000 1.101 480 D HN 0.370 nan 8.370 nan 0.000 0.504 481 T N -0.172 114.344 114.554 -0.064 0.000 2.884 481 T HA 0.503 4.853 4.350 0.000 0.000 0.298 481 T C 0.241 174.859 174.700 -0.137 0.000 0.998 481 T CA -0.002 62.033 62.100 -0.108 0.000 1.124 481 T CB 0.013 68.814 68.868 -0.111 0.000 0.931 481 T HN 0.467 nan 8.240 nan 0.000 0.531 482 H N 1.331 120.295 119.070 -0.177 0.000 2.689 482 H HA 0.594 5.150 4.556 0.000 0.000 0.346 482 H C 0.294 175.461 175.328 -0.268 0.000 1.037 482 H CA -1.183 54.737 56.048 -0.214 0.000 1.234 482 H CB 0.617 30.241 29.762 -0.230 0.000 1.572 482 H HN 0.890 nan 8.280 nan 0.000 0.524 483 E N 0.000 120.008 120.200 -0.321 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.121 56.400 -0.464 0.000 0.976 483 E CB 0.000 29.303 29.700 -0.662 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440