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 2v8v_1_B DATA FIRST_RESID 23 DATA SEQUENCE PAAAPLSIAS GRLNQTILET GSQFGGVARW GQESHEFGMR RLAGTALDGA DATA SEQUENCE MRDWFTNECE SLGCKVKVDK IGNMFAVYPG KNGGKPTATG SHLDTQPEAG DATA SEQUENCE KYDGILGVLA GLEVLRTFKD NNYVPNYDVC VVVWFNEEGA RFARSCTGSS DATA SEQUENCE VWSHDLSLEE AYGLMSVGED KPESVYDSLK NIGYIGDTPA SYKENEIDAH DATA SEQUENCE FELHIEQGPI LEDENKAIGI VTGVQAYNWQ KVTVHGVGAH AGTTPWRLRK DATA SEQUENCE DALLMSSKMI VAASEIAQRH NGLFTCGIID AKPYSVNIIP GEVSFTLDFA DATA SEQUENCE HPSDDVLATM LKEAAAEFDR LIKINDGGAL SYESETLQVS PAVNFHEVCI DATA SEQUENCE ECVSRSAFAQ FKKDQVRQIW SGAGHDSCQT APHVPTSMIF IPSKDGLSHN DATA SEQUENCE YYEYSSPEEI ENGFKVLLQA IINYDNYRVI R 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.332 177.300 0.053 0.000 1.155 23 P CA 0.000 63.137 63.100 0.062 0.000 0.800 23 P CB 0.000 31.749 31.700 0.081 0.000 0.726 24 A N 1.520 124.367 122.820 0.044 0.000 2.640 24 A HA 0.611 4.918 4.320 -0.021 0.000 0.282 24 A C 0.895 178.495 177.584 0.026 0.000 1.357 24 A CA 0.441 52.498 52.037 0.033 0.000 0.946 24 A CB -0.940 18.076 19.000 0.028 0.000 1.065 24 A HN 1.508 nan 8.150 nan 0.000 0.541 25 A N -0.496 122.340 122.820 0.027 0.000 1.463 25 A HA 0.120 4.427 4.320 -0.021 0.000 0.200 25 A C 0.720 178.295 177.584 -0.014 0.000 1.185 25 A CA 0.503 52.542 52.037 0.003 0.000 0.725 25 A CB -1.589 17.404 19.000 -0.011 0.000 1.108 25 A HN 2.215 nan 8.150 nan 0.000 0.187 26 A N 5.393 128.201 122.820 -0.019 0.000 2.524 26 A HA 0.552 4.859 4.320 -0.021 0.000 0.250 26 A C -1.502 176.035 177.584 -0.078 0.000 1.078 26 A CA -0.431 51.593 52.037 -0.022 0.000 0.761 26 A CB -0.233 18.789 19.000 0.037 0.000 1.012 26 A HN 0.823 nan 8.150 nan 0.000 0.500 27 P HA 0.442 nan 4.420 nan 0.000 0.287 27 P C -0.925 176.348 177.300 -0.045 0.000 1.294 27 P CA 0.082 63.150 63.100 -0.055 0.000 0.776 27 P CB 0.658 32.337 31.700 -0.035 0.000 0.889 28 L N 2.066 123.251 121.223 -0.063 0.000 2.334 28 L HA 0.453 4.780 4.340 -0.021 0.000 0.276 28 L C 0.639 177.503 176.870 -0.010 0.000 1.014 28 L CA -0.913 53.912 54.840 -0.025 0.000 0.815 28 L CB 1.867 43.911 42.059 -0.024 0.000 1.268 28 L HN 0.323 nan 8.230 nan 0.000 0.428 29 S N 2.760 118.471 115.700 0.018 0.000 2.528 29 S HA 0.599 5.056 4.470 -0.021 0.000 0.277 29 S C -0.352 174.278 174.600 0.051 0.000 1.297 29 S CA -0.745 57.471 58.200 0.027 0.000 1.052 29 S CB 0.526 63.743 63.200 0.029 0.000 0.917 29 S HN 0.504 nan 8.310 nan 0.000 0.492 30 I N -0.592 120.017 120.570 0.065 0.000 2.562 30 I HA 0.783 4.940 4.170 -0.021 0.000 0.301 30 I C 0.124 176.293 176.117 0.087 0.000 1.003 30 I CA -1.579 59.791 61.300 0.118 0.000 1.127 30 I CB 1.603 39.739 38.000 0.227 0.000 1.304 30 I HN 0.654 nan 8.210 nan 0.000 0.446 31 A N 4.141 127.003 122.820 0.071 0.000 2.545 31 A HA 0.236 4.543 4.320 -0.021 0.000 0.297 31 A C 0.610 178.213 177.584 0.031 0.000 1.340 31 A CA -0.034 52.026 52.037 0.039 0.000 1.016 31 A CB -0.573 18.439 19.000 0.021 0.000 1.122 31 A HN 0.807 nan 8.150 nan 0.000 0.537 32 S N 2.486 118.208 115.700 0.037 0.000 2.596 32 S HA 0.351 4.808 4.470 -0.021 0.000 0.298 32 S C 1.605 176.215 174.600 0.017 0.000 1.255 32 S CA 1.241 59.462 58.200 0.035 0.000 1.083 32 S CB -0.341 62.878 63.200 0.031 0.000 0.837 32 S HN 2.301 nan 8.310 nan 0.000 0.499 33 G N 4.712 113.517 108.800 0.009 0.000 2.199 33 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.254 33 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.254 33 G C 0.910 175.798 174.900 -0.021 0.000 0.982 33 G CA 0.630 45.728 45.100 -0.003 0.000 0.632 33 G HN 0.728 nan 8.290 nan 0.000 0.529 34 R N -0.253 120.223 120.500 -0.040 0.000 2.092 34 R HA 0.148 4.475 4.340 -0.021 0.000 0.231 34 R C 2.537 178.790 176.300 -0.078 0.000 1.119 34 R CA 1.748 57.821 56.100 -0.046 0.000 0.970 34 R CB -0.280 29.993 30.300 -0.046 0.000 0.864 34 R HN 0.490 nan 8.270 nan 0.000 0.440 35 L N 1.433 122.559 121.223 -0.162 0.000 2.017 35 L HA -0.166 4.161 4.340 -0.021 0.000 0.208 35 L C 1.734 178.559 176.870 -0.074 0.000 1.073 35 L CA 2.073 56.798 54.840 -0.192 0.000 0.745 35 L CB -1.032 40.812 42.059 -0.358 0.000 0.894 35 L HN 0.205 nan 8.230 nan 0.000 0.432 36 N N -1.135 117.537 118.700 -0.045 0.000 2.043 36 N HA -0.236 4.491 4.740 -0.021 0.000 0.193 36 N C 1.878 177.404 175.510 0.027 0.000 1.037 36 N CA 1.591 54.646 53.050 0.009 0.000 0.851 36 N CB -0.125 38.362 38.487 0.001 0.000 1.027 36 N HN 0.382 nan 8.380 nan 0.000 0.422 37 Q N -0.475 119.334 119.800 0.014 0.000 2.077 37 Q HA -0.147 4.181 4.340 -0.021 0.000 0.206 37 Q C 2.003 178.015 176.000 0.019 0.000 0.989 37 Q CA 2.024 57.841 55.803 0.024 0.000 0.853 37 Q CB -0.862 27.888 28.738 0.020 0.000 0.907 37 Q HN 0.536 nan 8.270 nan 0.000 0.418 38 T N 1.365 115.928 114.554 0.015 0.000 2.777 38 T HA -0.070 4.267 4.350 -0.021 0.000 0.266 38 T C 2.077 176.759 174.700 -0.030 0.000 1.040 38 T CA 0.945 63.056 62.100 0.018 0.000 1.141 38 T CB -0.231 68.684 68.868 0.078 0.000 0.868 38 T HN 0.180 nan 8.240 nan 0.000 0.444 39 I N 0.910 121.473 120.570 -0.012 0.000 2.163 39 I HA -0.167 3.990 4.170 -0.021 0.000 0.243 39 I C 2.261 178.359 176.117 -0.031 0.000 1.085 39 I CA 1.356 62.639 61.300 -0.029 0.000 1.347 39 I CB -0.432 37.581 38.000 0.021 0.000 1.044 39 I HN 0.187 nan 8.210 nan 0.000 0.408 40 L N -0.175 121.063 121.223 0.025 0.000 2.109 40 L HA -0.158 4.169 4.340 -0.021 0.000 0.207 40 L C 2.477 179.412 176.870 0.107 0.000 1.086 40 L CA 1.279 56.189 54.840 0.117 0.000 0.760 40 L CB -0.573 41.574 42.059 0.146 0.000 0.910 40 L HN 0.244 nan 8.230 nan 0.000 0.437 41 E N -0.068 120.128 120.200 -0.007 0.000 2.028 41 E HA -0.200 4.138 4.350 -0.021 0.000 0.191 41 E C 2.209 178.698 176.600 -0.184 0.000 0.988 41 E CA 1.991 58.334 56.400 -0.095 0.000 0.799 41 E CB -0.089 29.559 29.700 -0.086 0.000 0.755 41 E HN 0.558 nan 8.360 nan 0.000 0.447 42 T N -1.515 112.905 114.554 -0.223 0.000 2.746 42 T HA -0.097 4.240 4.350 -0.021 0.000 0.267 42 T C 2.087 176.739 174.700 -0.080 0.000 1.039 42 T CA 1.146 63.093 62.100 -0.257 0.000 1.142 42 T CB -0.811 67.800 68.868 -0.428 0.000 0.866 42 T HN 0.206 nan 8.240 nan 0.000 0.444 43 G N 0.810 109.603 108.800 -0.012 0.000 2.446 43 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.217 43 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.217 43 G C 1.914 176.885 174.900 0.118 0.000 1.168 43 G CA 1.200 46.374 45.100 0.123 0.000 0.771 43 G HN 0.577 nan 8.290 nan 0.000 0.551 44 S N -0.359 115.298 115.700 -0.072 0.000 2.348 44 S HA -0.167 4.290 4.470 -0.021 0.000 0.221 44 S C 2.365 176.715 174.600 -0.416 0.000 1.033 44 S CA 1.960 59.841 58.200 -0.531 0.000 1.010 44 S CB -0.324 62.518 63.200 -0.597 0.000 0.891 44 S HN 0.509 nan 8.310 nan 0.000 0.442 45 Q N -1.344 118.189 119.800 -0.444 0.000 2.297 45 Q HA 0.084 4.411 4.340 -0.021 0.000 0.204 45 Q C -0.476 175.022 176.000 -0.838 0.000 0.962 45 Q CA 0.758 56.137 55.803 -0.707 0.000 0.879 45 Q CB 0.171 28.335 28.738 -0.958 0.000 0.947 45 Q HN 0.624 nan 8.270 nan 0.000 0.462 46 F N -0.822 119.048 119.950 -0.134 0.000 2.523 46 F HA 0.386 4.900 4.527 -0.021 0.000 0.322 46 F C 0.502 176.270 175.800 -0.052 0.000 1.361 46 F CA -0.121 57.826 58.000 -0.089 0.000 1.151 46 F CB 1.698 40.636 39.000 -0.103 0.000 1.391 46 F HN 0.049 nan 8.300 nan 0.000 0.566 47 G N 0.097 108.944 108.800 0.078 0.000 2.183 47 G HA2 -0.143 3.804 3.960 -0.021 0.000 0.168 47 G HA3 -0.143 3.804 3.960 -0.021 0.000 0.168 47 G C 0.454 175.394 174.900 0.067 0.000 1.008 47 G CA -0.543 44.601 45.100 0.074 0.000 0.677 47 G HN 0.880 nan 8.290 nan 0.000 0.498 48 G N 0.281 109.090 108.800 0.014 0.000 2.299 48 G HA2 0.625 4.572 3.960 -0.021 0.000 0.256 48 G HA3 0.625 4.572 3.960 -0.021 0.000 0.256 48 G C 0.372 175.268 174.900 -0.006 0.000 1.259 48 G CA 0.784 45.902 45.100 0.030 0.000 0.943 48 G HN 1.621 nan 8.290 nan 0.000 0.479 49 V N -0.523 119.439 119.914 0.081 0.000 3.141 49 V HA 0.852 4.960 4.120 -0.021 0.000 0.312 49 V C 0.827 176.858 176.094 -0.105 0.000 1.157 49 V CA -0.536 61.762 62.300 -0.004 0.000 1.041 49 V CB 1.108 32.964 31.823 0.055 0.000 1.071 49 V HN 2.466 nan 8.190 nan 0.000 0.441 50 A N 0.408 123.121 122.820 -0.178 0.000 2.745 50 A HA -0.241 4.066 4.320 -0.021 0.000 0.296 50 A C 0.784 178.283 177.584 -0.141 0.000 1.500 50 A CA 1.384 53.253 52.037 -0.280 0.000 0.766 50 A CB -1.726 16.811 19.000 -0.771 0.000 1.030 50 A HN 1.775 nan 8.150 nan 0.000 0.489 51 R N -0.609 119.843 120.500 -0.080 0.000 2.537 51 R HA 0.146 4.474 4.340 -0.021 0.000 0.281 51 R C 0.774 177.079 176.300 0.009 0.000 0.988 51 R CA 1.057 57.108 56.100 -0.082 0.000 1.077 51 R CB -0.030 30.189 30.300 -0.135 0.000 0.932 51 R HN 1.171 nan 8.270 nan 0.000 0.409 52 W N 3.839 125.129 121.300 -0.016 0.000 3.008 52 W HA 0.525 5.172 4.660 -0.021 0.000 0.355 52 W C -0.125 176.394 176.519 0.001 0.000 1.095 52 W CA 0.101 57.453 57.345 0.010 0.000 1.738 52 W CB 0.368 29.894 29.460 0.110 0.000 1.091 52 W HN 0.729 nan 8.180 nan 0.000 0.574 53 G N 0.387 109.100 108.800 -0.145 0.000 2.488 53 G HA2 0.176 4.123 3.960 -0.021 0.000 0.301 53 G HA3 0.176 4.123 3.960 -0.021 0.000 0.301 53 G C -0.025 174.770 174.900 -0.175 0.000 1.339 53 G CA -0.423 44.611 45.100 -0.110 0.000 0.803 53 G HN -0.083 nan 8.290 nan 0.000 0.482 54 Q N -0.242 119.485 119.800 -0.123 0.000 2.402 54 Q HA 0.132 4.459 4.340 -0.021 0.000 0.206 54 Q C 0.274 176.204 176.000 -0.117 0.000 0.919 54 Q CA 0.346 56.086 55.803 -0.105 0.000 0.923 54 Q CB 0.412 29.113 28.738 -0.062 0.000 1.048 54 Q HN 0.546 nan 8.270 nan 0.000 0.515 55 E N 1.779 121.883 120.200 -0.159 0.000 2.415 55 E HA -0.015 4.322 4.350 -0.021 0.000 0.262 55 E C 1.131 177.637 176.600 -0.156 0.000 1.038 55 E CA 0.305 56.613 56.400 -0.154 0.000 0.921 55 E CB 0.907 30.448 29.700 -0.264 0.000 0.950 55 E HN 0.194 nan 8.360 nan 0.000 0.438 56 S N 2.067 117.769 115.700 0.003 0.000 2.442 56 S HA -0.178 4.279 4.470 -0.021 0.000 0.236 56 S C 1.279 176.000 174.600 0.203 0.000 1.007 56 S CA 1.286 59.533 58.200 0.077 0.000 0.965 56 S CB -0.327 62.936 63.200 0.106 0.000 0.773 56 S HN 0.662 nan 8.310 nan 0.000 0.504 57 H N 0.008 119.095 119.070 0.028 0.000 2.549 57 H HA 0.394 4.938 4.556 -0.021 0.000 0.279 57 H C -0.196 174.914 175.328 -0.363 0.000 1.018 57 H CA -0.208 55.798 56.048 -0.069 0.000 1.175 57 H CB -0.467 29.331 29.762 0.060 0.000 1.485 57 H HN 0.528 nan 8.280 nan 0.000 0.543 58 E N 1.551 121.316 120.200 -0.725 0.000 2.232 58 E HA 0.247 4.584 4.350 -0.021 0.000 0.296 58 E C -0.991 174.638 176.600 -1.618 0.000 1.372 58 E CA -0.399 55.067 56.400 -1.558 0.000 1.527 58 E CB -0.207 28.675 29.700 -1.362 0.000 1.424 58 E HN 0.440 nan 8.360 nan 0.000 0.485 59 F N -2.388 116.813 119.950 -1.248 0.000 2.686 59 F HA 0.765 5.279 4.527 -0.021 0.000 0.311 59 F C -0.018 175.706 175.800 -0.126 0.000 1.128 59 F CA -1.247 56.397 58.000 -0.594 0.000 0.946 59 F CB 0.750 39.528 39.000 -0.370 0.000 1.336 59 F HN -0.072 nan 8.300 nan 0.000 0.457 60 G N 1.064 109.954 108.800 0.149 0.000 2.820 60 G HA2 0.711 4.658 3.960 -0.021 0.000 0.291 60 G HA3 0.711 4.658 3.960 -0.021 0.000 0.291 60 G C -1.420 173.661 174.900 0.301 0.000 1.323 60 G CA -1.138 44.133 45.100 0.286 0.000 1.055 60 G HN 0.566 nan 8.290 nan 0.000 0.520 61 M N -0.096 119.689 119.600 0.308 0.000 2.602 61 M HA 0.545 5.012 4.480 -0.021 0.000 0.312 61 M C -0.594 175.815 176.300 0.182 0.000 1.181 61 M CA -0.742 54.678 55.300 0.199 0.000 0.910 61 M CB 2.280 34.937 32.600 0.096 0.000 1.723 61 M HN 0.645 nan 8.290 nan 0.000 0.459 62 R N 1.603 122.179 120.500 0.127 0.000 2.713 62 R HA 0.391 4.718 4.340 -0.021 0.000 0.282 62 R C -1.235 175.098 176.300 0.054 0.000 1.472 62 R CA -0.221 55.924 56.100 0.076 0.000 1.060 62 R CB 1.083 31.435 30.300 0.088 0.000 1.237 62 R HN 0.817 nan 8.270 nan 0.000 0.484 63 R N 6.249 126.770 120.500 0.036 0.000 2.639 63 R HA 0.278 4.605 4.340 -0.021 0.000 0.273 63 R C -0.911 175.397 176.300 0.013 0.000 1.732 63 R CA -0.391 55.729 56.100 0.033 0.000 1.586 63 R CB 0.514 30.838 30.300 0.040 0.000 1.263 63 R HN 0.494 nan 8.270 nan 0.000 0.615 64 L N 2.006 123.230 121.223 0.002 0.000 2.417 64 L HA 0.354 4.681 4.340 -0.021 0.000 0.268 64 L C 0.861 177.735 176.870 0.007 0.000 1.158 64 L CA -0.388 54.441 54.840 -0.020 0.000 0.819 64 L CB 1.040 43.071 42.059 -0.048 0.000 1.112 64 L HN 0.469 nan 8.230 nan 0.000 0.458 65 A N 1.765 124.582 122.820 -0.005 0.000 2.511 65 A HA 0.420 4.727 4.320 -0.021 0.000 0.242 65 A C 1.219 178.960 177.584 0.263 0.000 1.069 65 A CA 0.524 52.589 52.037 0.045 0.000 0.763 65 A CB -0.063 18.836 19.000 -0.167 0.000 1.001 65 A HN 1.117 nan 8.150 nan 0.000 0.498 66 G N 1.441 110.472 108.800 0.385 0.000 2.234 66 G HA2 -0.243 3.705 3.960 -0.021 0.000 0.260 66 G HA3 -0.243 3.705 3.960 -0.021 0.000 0.260 66 G C 0.697 175.728 174.900 0.219 0.000 0.987 66 G CA 1.325 46.675 45.100 0.417 0.000 0.625 66 G HN 2.075 nan 8.290 nan 0.000 0.532 67 T N -1.567 113.072 114.554 0.142 0.000 2.813 67 T HA 0.668 5.005 4.350 -0.021 0.000 0.297 67 T C 1.805 176.545 174.700 0.068 0.000 1.036 67 T CA 0.566 62.718 62.100 0.086 0.000 1.044 67 T CB 1.579 70.478 68.868 0.051 0.000 0.993 67 T HN 1.483 nan 8.240 nan 0.000 0.535 68 A N 1.164 124.021 122.820 0.062 0.000 1.958 68 A HA -0.046 4.261 4.320 -0.021 0.000 0.221 68 A C 2.337 179.954 177.584 0.056 0.000 1.178 68 A CA 1.527 53.601 52.037 0.061 0.000 0.642 68 A CB -1.098 17.939 19.000 0.061 0.000 0.816 68 A HN 0.870 nan 8.150 nan 0.000 0.453 69 L N -0.875 120.383 121.223 0.058 0.000 2.017 69 L HA -0.200 4.127 4.340 -0.021 0.000 0.208 69 L C 2.480 179.351 176.870 0.001 0.000 1.073 69 L CA 1.754 56.634 54.840 0.067 0.000 0.745 69 L CB -0.497 41.612 42.059 0.083 0.000 0.894 69 L HN 0.425 nan 8.230 nan 0.000 0.432 70 D N -0.059 120.337 120.400 -0.007 0.000 2.116 70 D HA -0.186 4.441 4.640 -0.021 0.000 0.193 70 D C 2.022 178.237 176.300 -0.142 0.000 0.998 70 D CA 1.591 55.557 54.000 -0.056 0.000 0.836 70 D CB -0.208 40.590 40.800 -0.004 0.000 0.951 70 D HN 0.286 nan 8.370 nan 0.000 0.449 71 G N 0.246 108.985 108.800 -0.101 0.000 2.446 71 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.217 71 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.217 71 G C 1.774 176.634 174.900 -0.067 0.000 1.168 71 G CA 1.755 46.799 45.100 -0.093 0.000 0.771 71 G HN 0.473 nan 8.290 nan 0.000 0.551 72 A N 0.075 122.844 122.820 -0.083 0.000 1.908 72 A HA -0.049 4.259 4.320 -0.021 0.000 0.218 72 A C 2.337 179.575 177.584 -0.577 0.000 1.181 72 A CA 2.432 54.359 52.037 -0.183 0.000 0.627 72 A CB -0.384 18.604 19.000 -0.019 0.000 0.818 72 A HN 0.409 nan 8.150 nan 0.000 0.445 73 M N -0.158 119.080 119.600 -0.604 0.000 2.132 73 M HA -0.064 4.403 4.480 -0.021 0.000 0.263 73 M C 1.988 178.211 176.300 -0.129 0.000 1.065 73 M CA 1.611 56.561 55.300 -0.584 0.000 1.122 73 M CB -0.557 31.856 32.600 -0.312 0.000 1.365 73 M HN 0.383 nan 8.290 nan 0.000 0.411 74 R N 0.054 120.497 120.500 -0.096 0.000 2.092 74 R HA -0.112 4.215 4.340 -0.021 0.000 0.231 74 R C 1.774 178.230 176.300 0.261 0.000 1.119 74 R CA 1.552 57.692 56.100 0.065 0.000 0.970 74 R CB -0.602 29.556 30.300 -0.236 0.000 0.864 74 R HN 0.431 nan 8.270 nan 0.000 0.440 75 D N -0.330 120.185 120.400 0.192 0.000 2.117 75 D HA -0.212 4.416 4.640 -0.021 0.000 0.197 75 D C 1.492 177.881 176.300 0.150 0.000 0.987 75 D CA 0.932 55.044 54.000 0.187 0.000 0.829 75 D CB -0.313 40.574 40.800 0.145 0.000 0.961 75 D HN 0.322 nan 8.370 nan 0.000 0.460 76 W N 0.809 122.079 121.300 -0.050 0.000 2.355 76 W HA -0.224 4.424 4.660 -0.021 0.000 0.309 76 W C 2.104 178.672 176.519 0.080 0.000 1.206 76 W CA 0.976 58.325 57.345 0.007 0.000 1.284 76 W CB -0.579 28.856 29.460 -0.043 0.000 1.145 76 W HN -0.100 nan 8.180 nan 0.000 0.502 77 F N 1.566 121.622 119.950 0.176 0.000 2.134 77 F HA -0.208 4.306 4.527 -0.021 0.000 0.299 77 F C 2.348 178.067 175.800 -0.136 0.000 1.097 77 F CA 2.531 60.532 58.000 0.002 0.000 1.264 77 F CB -0.926 38.165 39.000 0.152 0.000 1.001 77 F HN -0.230 nan 8.300 nan 0.000 0.479 78 T N 0.418 114.949 114.554 -0.038 0.000 2.652 78 T HA -0.243 4.094 4.350 -0.021 0.000 0.267 78 T C 1.891 176.442 174.700 -0.248 0.000 1.039 78 T CA 1.778 63.797 62.100 -0.134 0.000 1.153 78 T CB -0.611 68.274 68.868 0.028 0.000 0.863 78 T HN 0.392 nan 8.240 nan 0.000 0.428 79 N N 0.395 118.950 118.700 -0.241 0.000 2.149 79 N HA -0.134 4.593 4.740 -0.021 0.000 0.188 79 N C 1.971 177.270 175.510 -0.352 0.000 1.019 79 N CA 0.921 53.817 53.050 -0.256 0.000 0.857 79 N CB -0.031 38.326 38.487 -0.217 0.000 0.997 79 N HN 0.379 nan 8.380 nan 0.000 0.426 80 E N 0.776 120.634 120.200 -0.569 0.000 2.047 80 E HA -0.100 4.237 4.350 -0.021 0.000 0.191 80 E C 2.276 178.639 176.600 -0.396 0.000 0.987 80 E CA 0.621 56.684 56.400 -0.561 0.000 0.799 80 E CB -0.487 28.691 29.700 -0.870 0.000 0.752 80 E HN 0.410 nan 8.360 nan 0.000 0.449 81 C N 1.076 120.088 119.300 -0.480 0.000 2.425 81 C HA -0.068 4.379 4.460 -0.021 0.000 0.277 81 C C 2.455 177.337 174.990 -0.180 0.000 1.280 81 C CA 0.422 59.233 59.018 -0.345 0.000 1.744 81 C CB -0.771 26.682 27.740 -0.479 0.000 1.989 81 C HN 0.466 nan 8.230 nan 0.000 0.491 82 E N 1.225 121.313 120.200 -0.187 0.000 2.152 82 E HA -0.120 4.217 4.350 -0.021 0.000 0.192 82 E C 2.191 178.739 176.600 -0.087 0.000 0.983 82 E CA 1.407 57.739 56.400 -0.112 0.000 0.818 82 E CB -0.156 29.480 29.700 -0.106 0.000 0.758 82 E HN 0.801 nan 8.360 nan 0.000 0.467 83 S N 0.344 115.978 115.700 -0.109 0.000 2.555 83 S HA -0.004 4.454 4.470 -0.021 0.000 0.230 83 S C 1.796 176.375 174.600 -0.035 0.000 0.978 83 S CA 0.396 58.551 58.200 -0.074 0.000 0.934 83 S CB -0.120 63.026 63.200 -0.091 0.000 0.766 83 S HN 0.145 nan 8.310 nan 0.000 0.533 84 L N 0.460 121.671 121.223 -0.020 0.000 2.513 84 L HA 0.390 4.717 4.340 -0.021 0.000 0.222 84 L C 1.783 178.713 176.870 0.099 0.000 1.096 84 L CA 0.471 55.355 54.840 0.073 0.000 0.857 84 L CB -0.141 41.983 42.059 0.110 0.000 1.026 84 L HN 0.551 nan 8.230 nan 0.000 0.469 85 G N -0.818 107.992 108.800 0.017 0.000 2.138 85 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.193 85 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.193 85 G C 0.163 175.028 174.900 -0.058 0.000 0.998 85 G CA -0.241 44.835 45.100 -0.040 0.000 0.668 85 G HN 0.239 nan 8.290 nan 0.000 0.516 86 C N 0.345 119.648 119.300 0.005 0.000 2.604 86 C HA 0.621 5.069 4.460 -0.021 0.000 0.396 86 C C 0.969 175.956 174.990 -0.005 0.000 1.282 86 C CA -0.336 58.696 59.018 0.023 0.000 2.292 86 C CB 1.140 28.916 27.740 0.060 0.000 2.633 86 C HN 0.619 nan 8.230 nan 0.000 0.620 87 K N 1.190 121.598 120.400 0.014 0.000 2.227 87 K HA 0.477 4.784 4.320 -0.021 0.000 0.280 87 K C -1.122 175.504 176.600 0.043 0.000 1.041 87 K CA -0.231 56.066 56.287 0.016 0.000 0.905 87 K CB 0.607 33.118 32.500 0.019 0.000 1.068 87 K HN 0.526 nan 8.250 nan 0.000 0.470 88 V N 6.017 125.950 119.914 0.032 0.000 2.334 88 V HA 0.189 4.296 4.120 -0.021 0.000 0.267 88 V C -0.172 175.981 176.094 0.099 0.000 1.040 88 V CA -0.543 61.798 62.300 0.068 0.000 0.866 88 V CB 0.723 32.567 31.823 0.034 0.000 1.019 88 V HN 0.741 nan 8.190 nan 0.000 0.468 89 K N 3.751 124.249 120.400 0.162 0.000 2.172 89 K HA 0.681 4.988 4.320 -0.021 0.000 0.276 89 K C -0.866 175.894 176.600 0.267 0.000 1.013 89 K CA -0.479 55.907 56.287 0.165 0.000 0.913 89 K CB 2.025 34.597 32.500 0.120 0.000 1.055 89 K HN 0.458 nan 8.250 nan 0.000 0.461 90 V N 2.337 122.365 119.914 0.191 0.000 2.628 90 V HA 0.220 4.327 4.120 -0.021 0.000 0.306 90 V C -0.330 175.886 176.094 0.204 0.000 1.045 90 V CA -0.988 61.448 62.300 0.227 0.000 0.905 90 V CB 1.777 33.676 31.823 0.127 0.000 0.997 90 V HN 0.887 nan 8.190 nan 0.000 0.436 91 D N 2.666 123.229 120.400 0.270 0.000 2.506 91 D HA 0.384 5.011 4.640 -0.021 0.000 0.254 91 D C 0.785 177.203 176.300 0.197 0.000 1.089 91 D CA -0.869 53.266 54.000 0.224 0.000 1.050 91 D CB 0.892 41.858 40.800 0.276 0.000 1.221 91 D HN 0.185 nan 8.370 nan 0.000 0.589 92 K N -0.274 120.236 120.400 0.183 0.000 2.160 92 K HA -0.124 4.183 4.320 -0.021 0.000 0.206 92 K C 1.455 178.221 176.600 0.277 0.000 1.047 92 K CA 0.925 57.340 56.287 0.212 0.000 0.930 92 K CB -0.441 32.151 32.500 0.153 0.000 0.720 92 K HN 0.417 nan 8.250 nan 0.000 0.450 93 I N -0.194 120.513 120.570 0.229 0.000 3.883 93 I HA 0.109 4.267 4.170 -0.021 0.000 0.326 93 I C 0.766 176.886 176.117 0.005 0.000 1.283 93 I CA 0.632 62.039 61.300 0.179 0.000 1.161 93 I CB 0.117 38.255 38.000 0.231 0.000 1.012 93 I HN 0.427 nan 8.210 nan 0.000 0.421 94 G N 0.628 109.486 108.800 0.098 0.000 2.159 94 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.227 94 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.227 94 G C 0.113 175.133 174.900 0.200 0.000 0.986 94 G CA -0.055 45.102 45.100 0.096 0.000 0.651 94 G HN 0.364 nan 8.290 nan 0.000 0.523 95 N N 0.485 119.324 118.700 0.231 0.000 2.492 95 N HA 0.520 5.248 4.740 -0.021 0.000 0.260 95 N C 0.527 176.032 175.510 -0.008 0.000 1.215 95 N CA 0.621 53.703 53.050 0.053 0.000 0.923 95 N CB 0.466 39.025 38.487 0.121 0.000 1.092 95 N HN 0.426 nan 8.380 nan 0.000 0.448 96 M N 1.824 121.221 119.600 -0.337 0.000 2.383 96 M HA 0.446 4.913 4.480 -0.021 0.000 0.325 96 M C -1.169 174.844 176.300 -0.479 0.000 1.092 96 M CA -0.579 54.648 55.300 -0.122 0.000 0.961 96 M CB 1.396 34.049 32.600 0.088 0.000 1.672 96 M HN 0.242 nan 8.290 nan 0.000 0.438 97 F N 1.579 121.540 119.950 0.019 0.000 2.513 97 F HA 0.596 5.110 4.527 -0.021 0.000 0.358 97 F C 0.099 175.938 175.800 0.064 0.000 1.118 97 F CA -1.171 56.834 58.000 0.007 0.000 1.037 97 F CB 1.115 40.102 39.000 -0.021 0.000 1.276 97 F HN 0.595 nan 8.300 nan 0.000 0.446 98 A N 3.168 126.111 122.820 0.206 0.000 2.310 98 A HA 0.648 4.955 4.320 -0.021 0.000 0.300 98 A C -0.516 177.166 177.584 0.163 0.000 1.269 98 A CA -0.432 51.681 52.037 0.126 0.000 0.909 98 A CB 0.091 19.093 19.000 0.003 0.000 1.144 98 A HN 0.517 nan 8.150 nan 0.000 0.540 99 V N 4.056 124.065 119.914 0.158 0.000 2.347 99 V HA 0.198 4.305 4.120 -0.021 0.000 0.280 99 V C -0.678 175.531 176.094 0.192 0.000 1.021 99 V CA -0.406 62.004 62.300 0.183 0.000 0.847 99 V CB 0.811 32.722 31.823 0.146 0.000 0.990 99 V HN 0.778 nan 8.190 nan 0.000 0.444 100 Y N 8.057 128.424 120.300 0.111 0.000 2.326 100 Y HA 0.500 5.037 4.550 -0.021 0.000 0.337 100 Y C -2.246 173.721 175.900 0.111 0.000 1.023 100 Y CA -2.590 55.578 58.100 0.113 0.000 1.143 100 Y CB 1.932 40.495 38.460 0.171 0.000 1.183 100 Y HN 0.481 nan 8.280 nan 0.000 0.485 101 P HA 0.176 nan 4.420 nan 0.000 0.271 101 P C -0.137 177.121 177.300 -0.070 0.000 1.233 101 P CA 0.137 63.150 63.100 -0.146 0.000 0.764 101 P CB 0.893 32.456 31.700 -0.228 0.000 0.825 102 G N 2.538 111.347 108.800 0.015 0.000 2.532 102 G HA2 0.180 4.127 3.960 -0.021 0.000 0.291 102 G HA3 0.180 4.127 3.960 -0.021 0.000 0.291 102 G C 0.619 175.454 174.900 -0.108 0.000 1.349 102 G CA -0.588 44.508 45.100 -0.006 0.000 1.038 102 G HN 0.278 nan 8.290 nan 0.000 0.518 103 K N -0.561 119.733 120.400 -0.178 0.000 2.155 103 K HA 0.015 4.322 4.320 -0.021 0.000 0.203 103 K C 0.819 177.271 176.600 -0.247 0.000 1.052 103 K CA 0.856 57.017 56.287 -0.210 0.000 0.948 103 K CB 0.103 32.465 32.500 -0.229 0.000 0.728 103 K HN 0.316 nan 8.250 nan 0.000 0.448 104 N N -0.036 118.436 118.700 -0.380 0.000 2.351 104 N HA 0.071 4.798 4.740 -0.021 0.000 0.254 104 N C 0.428 175.815 175.510 -0.206 0.000 1.241 104 N CA 0.416 53.238 53.050 -0.381 0.000 0.883 104 N CB 1.540 39.638 38.487 -0.649 0.000 1.202 104 N HN 0.229 nan 8.380 nan 0.000 0.512 105 G N 1.828 110.570 108.800 -0.096 0.000 2.692 105 G HA2 -0.372 3.575 3.960 -0.021 0.000 0.339 105 G HA3 -0.372 3.575 3.960 -0.021 0.000 0.339 105 G C 0.549 175.538 174.900 0.150 0.000 1.226 105 G CA 0.731 45.845 45.100 0.023 0.000 0.979 105 G HN 0.790 nan 8.290 nan 0.000 0.549 106 G N -0.529 108.370 108.800 0.165 0.000 2.801 106 G HA2 0.125 4.073 3.960 -0.021 0.000 0.244 106 G HA3 0.125 4.073 3.960 -0.021 0.000 0.244 106 G C 0.162 175.182 174.900 0.199 0.000 1.385 106 G CA 1.367 46.603 45.100 0.227 0.000 0.894 106 G HN 2.021 nan 8.290 nan 0.000 0.562 107 K N 0.779 121.288 120.400 0.181 0.000 2.270 107 K HA 0.519 4.826 4.320 -0.021 0.000 0.276 107 K C -2.286 174.443 176.600 0.215 0.000 1.023 107 K CA -1.242 55.150 56.287 0.175 0.000 0.955 107 K CB 1.610 34.207 32.500 0.161 0.000 0.975 107 K HN 0.428 nan 8.250 nan 0.000 0.471 108 P HA -0.003 nan 4.420 nan 0.000 0.271 108 P C -0.653 176.815 177.300 0.281 0.000 1.218 108 P CA -0.219 63.035 63.100 0.257 0.000 0.780 108 P CB 0.568 32.413 31.700 0.241 0.000 0.901 109 T N 1.769 116.513 114.554 0.316 0.000 2.779 109 T HA 0.413 4.750 4.350 -0.021 0.000 0.296 109 T C 0.388 175.250 174.700 0.269 0.000 0.938 109 T CA 0.094 62.392 62.100 0.331 0.000 1.119 109 T CB 0.168 69.285 68.868 0.416 0.000 0.891 109 T HN 0.474 nan 8.240 nan 0.000 0.526 110 A N 3.173 126.140 122.820 0.244 0.000 2.324 110 A HA 0.744 5.052 4.320 -0.021 0.000 0.330 110 A C 0.268 177.926 177.584 0.123 0.000 1.165 110 A CA -0.696 51.476 52.037 0.225 0.000 0.813 110 A CB 1.336 20.527 19.000 0.317 0.000 1.197 110 A HN 0.688 nan 8.150 nan 0.000 0.484 111 T N 0.564 115.153 114.554 0.058 0.000 2.886 111 T HA 0.726 5.063 4.350 -0.021 0.000 0.292 111 T C -0.222 174.464 174.700 -0.022 0.000 1.012 111 T CA 0.244 62.301 62.100 -0.072 0.000 0.982 111 T CB 1.207 70.062 68.868 -0.021 0.000 1.018 111 T HN 1.731 nan 8.240 nan 0.000 0.451 112 G N 1.781 110.566 108.800 -0.024 0.000 2.673 112 G HA2 0.648 4.596 3.960 -0.021 0.000 0.292 112 G HA3 0.648 4.596 3.960 -0.021 0.000 0.292 112 G C -1.221 173.882 174.900 0.337 0.000 1.450 112 G CA -0.340 44.890 45.100 0.218 0.000 0.837 112 G HN 0.872 nan 8.290 nan 0.000 0.505 113 S N -1.686 114.182 115.700 0.279 0.000 2.930 113 S HA 0.667 5.124 4.470 -0.021 0.000 0.306 113 S C -1.478 173.305 174.600 0.304 0.000 1.238 113 S CA -0.507 57.895 58.200 0.336 0.000 1.000 113 S CB 0.611 63.892 63.200 0.136 0.000 1.342 113 S HN 1.181 nan 8.310 nan 0.000 0.575 114 H N -0.302 118.868 119.070 0.167 0.000 2.621 114 H HA 0.724 5.267 4.556 -0.021 0.000 0.360 114 H C -0.016 175.311 175.328 -0.003 0.000 1.163 114 H CA -0.928 55.175 56.048 0.091 0.000 1.194 114 H CB 0.779 30.615 29.762 0.124 0.000 1.649 114 H HN 0.341 nan 8.280 nan 0.000 0.532 115 L N 0.430 121.662 121.223 0.016 0.000 2.638 115 L HA 0.094 4.421 4.340 -0.021 0.000 0.232 115 L C 0.105 176.979 176.870 0.006 0.000 1.099 115 L CA -0.093 54.706 54.840 -0.068 0.000 0.883 115 L CB 0.102 42.072 42.059 -0.148 0.000 1.136 115 L HN 0.782 nan 8.230 nan 0.000 0.492 116 D N 0.228 120.682 120.400 0.090 0.000 2.313 116 D HA 0.201 4.828 4.640 -0.021 0.000 0.247 116 D C 0.131 176.512 176.300 0.135 0.000 1.094 116 D CA -0.041 53.999 54.000 0.067 0.000 0.925 116 D CB 1.900 42.696 40.800 -0.006 0.000 1.188 116 D HN -0.067 nan 8.370 nan 0.000 0.430 117 T N -1.845 112.738 114.554 0.050 0.000 2.807 117 T HA 0.282 4.619 4.350 -0.021 0.000 0.277 117 T C 0.208 174.873 174.700 -0.059 0.000 1.006 117 T CA -0.891 61.229 62.100 0.032 0.000 1.006 117 T CB 1.766 70.647 68.868 0.022 0.000 1.274 117 T HN 0.358 nan 8.240 nan 0.000 0.569 118 Q N 0.348 120.073 119.800 -0.126 0.000 2.318 118 Q HA 0.258 4.585 4.340 -0.021 0.000 0.222 118 Q C -1.691 174.232 176.000 -0.127 0.000 1.003 118 Q CA -1.882 53.809 55.803 -0.187 0.000 0.936 118 Q CB 0.624 29.171 28.738 -0.320 0.000 1.204 118 Q HN 0.461 nan 8.270 nan 0.000 0.524 119 P HA -0.098 nan 4.420 nan 0.000 0.218 119 P C -0.542 176.689 177.300 -0.114 0.000 1.149 119 P CA 1.389 64.431 63.100 -0.097 0.000 0.817 119 P CB 0.374 32.018 31.700 -0.095 0.000 0.785 120 E N -0.548 119.527 120.200 -0.208 0.000 2.331 120 E HA 0.595 4.932 4.350 -0.021 0.000 0.243 120 E C -0.859 175.496 176.600 -0.409 0.000 0.925 120 E CA -0.537 55.605 56.400 -0.430 0.000 0.760 120 E CB 1.550 30.892 29.700 -0.596 0.000 1.254 120 E HN -0.010 nan 8.360 nan 0.000 0.419 121 A N 1.909 124.586 122.820 -0.239 0.000 2.530 121 A HA 0.904 5.211 4.320 -0.021 0.000 0.288 121 A C -0.063 177.542 177.584 0.034 0.000 1.172 121 A CA -0.481 51.508 52.037 -0.080 0.000 0.733 121 A CB 1.506 20.479 19.000 -0.045 0.000 1.320 121 A HN 0.493 nan 8.150 nan 0.000 0.419 122 G N -0.958 107.878 108.800 0.060 0.000 2.511 122 G HA2 0.488 4.435 3.960 -0.021 0.000 0.316 122 G HA3 0.488 4.435 3.960 -0.021 0.000 0.316 122 G C 0.117 174.971 174.900 -0.076 0.000 1.210 122 G CA -0.481 44.653 45.100 0.056 0.000 0.969 122 G HN 0.698 nan 8.290 nan 0.000 0.492 123 K N -0.924 119.292 120.400 -0.305 0.000 2.366 123 K HA 0.044 4.351 4.320 -0.021 0.000 0.198 123 K C 1.145 177.399 176.600 -0.577 0.000 1.044 123 K CA 1.134 57.072 56.287 -0.582 0.000 0.973 123 K CB 0.043 31.920 32.500 -1.040 0.000 0.767 123 K HN 0.623 nan 8.250 nan 0.000 0.475 124 Y N -0.177 120.086 120.300 -0.062 0.000 2.498 124 Y HA 0.093 4.630 4.550 -0.021 0.000 0.259 124 Y C 0.433 176.226 175.900 -0.180 0.000 1.086 124 Y CA -0.951 57.078 58.100 -0.117 0.000 1.287 124 Y CB 0.284 38.669 38.460 -0.125 0.000 1.146 124 Y HN -0.055 nan 8.280 nan 0.000 0.523 125 D N 0.500 120.898 120.400 -0.003 0.000 2.383 125 D HA 0.310 4.937 4.640 -0.021 0.000 0.252 125 D C 1.288 177.444 176.300 -0.240 0.000 1.166 125 D CA 1.604 55.556 54.000 -0.079 0.000 0.879 125 D CB 0.838 41.770 40.800 0.220 0.000 1.164 125 D HN 0.461 nan 8.370 nan 0.000 0.462 126 G N 3.777 112.250 108.800 -0.545 0.000 3.548 126 G HA2 -0.417 3.530 3.960 -0.021 0.000 0.224 126 G HA3 -0.417 3.530 3.960 -0.021 0.000 0.224 126 G C 1.383 176.023 174.900 -0.433 0.000 1.351 126 G CA 0.405 44.964 45.100 -0.902 0.000 0.905 126 G HN 0.572 nan 8.290 nan 0.000 0.561 127 I N 1.289 121.681 120.570 -0.297 0.000 2.248 127 I HA -0.145 4.013 4.170 -0.021 0.000 0.248 127 I C 2.663 178.709 176.117 -0.118 0.000 1.107 127 I CA 1.840 63.035 61.300 -0.175 0.000 1.373 127 I CB -0.375 37.544 38.000 -0.135 0.000 1.055 127 I HN 0.423 nan 8.210 nan 0.000 0.418 128 L N 0.989 122.147 121.223 -0.108 0.000 2.013 128 L HA -0.140 4.187 4.340 -0.021 0.000 0.212 128 L C 2.383 179.222 176.870 -0.052 0.000 1.073 128 L CA 2.391 57.198 54.840 -0.055 0.000 0.753 128 L CB -1.334 40.688 42.059 -0.061 0.000 0.890 128 L HN 0.230 nan 8.230 nan 0.000 0.432 129 G N -0.815 107.939 108.800 -0.077 0.000 2.480 129 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.216 129 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.216 129 G C 1.680 176.575 174.900 -0.008 0.000 1.200 129 G CA 1.568 46.658 45.100 -0.017 0.000 0.782 129 G HN 0.480 nan 8.290 nan 0.000 0.554 130 V N 0.602 120.488 119.914 -0.048 0.000 2.307 130 V HA -0.003 4.104 4.120 -0.021 0.000 0.245 130 V C 2.712 178.823 176.094 0.027 0.000 1.045 130 V CA 1.778 64.043 62.300 -0.058 0.000 1.024 130 V CB -0.382 31.305 31.823 -0.225 0.000 0.651 130 V HN 0.361 nan 8.190 nan 0.000 0.449 131 L N 0.431 121.665 121.223 0.019 0.000 2.131 131 L HA -0.058 4.269 4.340 -0.021 0.000 0.210 131 L C 2.917 179.798 176.870 0.018 0.000 1.092 131 L CA 1.515 56.401 54.840 0.077 0.000 0.759 131 L CB -0.910 41.177 42.059 0.047 0.000 0.903 131 L HN 0.506 nan 8.230 nan 0.000 0.435 132 A N 0.282 123.102 122.820 0.001 0.000 1.930 132 A HA -0.062 4.245 4.320 -0.021 0.000 0.217 132 A C 2.402 180.034 177.584 0.079 0.000 1.175 132 A CA 1.455 53.499 52.037 0.012 0.000 0.627 132 A CB -0.984 18.081 19.000 0.108 0.000 0.815 132 A HN 0.419 nan 8.150 nan 0.000 0.443 133 G N -0.294 108.544 108.800 0.065 0.000 2.422 133 G HA2 -0.178 3.769 3.960 -0.021 0.000 0.218 133 G HA3 -0.178 3.769 3.960 -0.021 0.000 0.218 133 G C 1.555 176.473 174.900 0.029 0.000 1.146 133 G CA 0.895 46.023 45.100 0.047 0.000 0.769 133 G HN 0.405 nan 8.290 nan 0.000 0.547 134 L N 0.139 121.413 121.223 0.085 0.000 1.989 134 L HA -0.088 4.239 4.340 -0.021 0.000 0.211 134 L C 2.914 179.753 176.870 -0.052 0.000 1.071 134 L CA 1.624 56.496 54.840 0.054 0.000 0.749 134 L CB -0.282 41.881 42.059 0.174 0.000 0.890 134 L HN 0.199 nan 8.230 nan 0.000 0.431 135 E N -0.453 119.689 120.200 -0.097 0.000 2.209 135 E HA -0.194 4.143 4.350 -0.021 0.000 0.196 135 E C 2.179 178.767 176.600 -0.020 0.000 0.993 135 E CA 1.056 57.337 56.400 -0.198 0.000 0.819 135 E CB -0.311 28.955 29.700 -0.723 0.000 0.745 135 E HN 0.389 nan 8.360 nan 0.000 0.477 136 V N 1.516 121.449 119.914 0.032 0.000 2.255 136 V HA -0.269 3.838 4.120 -0.021 0.000 0.247 136 V C 2.504 178.220 176.094 -0.631 0.000 1.051 136 V CA 1.582 63.727 62.300 -0.258 0.000 1.018 136 V CB -0.539 31.092 31.823 -0.321 0.000 0.641 136 V HN 0.240 nan 8.190 nan 0.000 0.445 137 L N -0.833 120.118 121.223 -0.453 0.000 2.083 137 L HA -0.185 4.142 4.340 -0.021 0.000 0.209 137 L C 2.692 179.381 176.870 -0.302 0.000 1.083 137 L CA 1.613 56.157 54.840 -0.494 0.000 0.752 137 L CB -0.697 41.176 42.059 -0.311 0.000 0.899 137 L HN 0.213 nan 8.230 nan 0.000 0.433 138 R N -0.260 120.139 120.500 -0.169 0.000 2.096 138 R HA -0.117 4.210 4.340 -0.021 0.000 0.235 138 R C 2.346 178.635 176.300 -0.018 0.000 1.127 138 R CA 1.917 57.976 56.100 -0.069 0.000 0.968 138 R CB -0.333 29.933 30.300 -0.056 0.000 0.861 138 R HN 0.332 nan 8.270 nan 0.000 0.440 139 T N -0.051 114.483 114.554 -0.033 0.000 2.857 139 T HA -0.044 4.293 4.350 -0.021 0.000 0.266 139 T C 1.510 176.310 174.700 0.168 0.000 1.048 139 T CA 1.007 63.139 62.100 0.055 0.000 1.139 139 T CB -0.242 68.669 68.868 0.071 0.000 0.874 139 T HN 0.183 nan 8.240 nan 0.000 0.455 140 F N 1.360 121.283 119.950 -0.045 0.000 2.126 140 F HA -0.122 4.392 4.527 -0.021 0.000 0.299 140 F C 2.656 178.503 175.800 0.078 0.000 1.096 140 F CA 0.856 58.853 58.000 -0.004 0.000 1.255 140 F CB -0.106 38.783 39.000 -0.185 0.000 0.997 140 F HN 0.103 nan 8.300 nan 0.000 0.479 141 K N 0.711 121.254 120.400 0.238 0.000 2.025 141 K HA -0.181 4.127 4.320 -0.021 0.000 0.207 141 K C 1.413 178.112 176.600 0.165 0.000 1.049 141 K CA 1.838 58.265 56.287 0.233 0.000 0.933 141 K CB -0.156 32.461 32.500 0.196 0.000 0.714 141 K HN -0.023 nan 8.250 nan 0.000 0.438 142 D N 0.341 120.818 120.400 0.128 0.000 2.311 142 D HA -0.118 4.510 4.640 -0.021 0.000 0.212 142 D C 0.873 177.239 176.300 0.109 0.000 0.972 142 D CA 0.864 54.924 54.000 0.100 0.000 0.887 142 D CB -0.033 40.813 40.800 0.077 0.000 0.915 142 D HN 0.312 nan 8.370 nan 0.000 0.497 143 N N 0.083 118.873 118.700 0.149 0.000 2.184 143 N HA -0.018 4.709 4.740 -0.021 0.000 0.206 143 N C -0.188 175.414 175.510 0.153 0.000 1.151 143 N CA -0.076 53.062 53.050 0.147 0.000 0.878 143 N CB 0.625 39.209 38.487 0.163 0.000 1.014 143 N HN -0.083 nan 8.380 nan 0.000 0.512 144 N N 0.665 119.460 118.700 0.157 0.000 2.714 144 N HA -0.253 4.474 4.740 -0.021 0.000 0.250 144 N C -0.752 174.824 175.510 0.110 0.000 1.117 144 N CA 0.574 53.698 53.050 0.123 0.000 0.719 144 N CB -2.031 36.498 38.487 0.070 0.000 1.081 144 N HN 0.472 nan 8.380 nan 0.000 0.557 145 Y N 0.329 120.646 120.300 0.027 0.000 2.480 145 Y HA 0.353 4.891 4.550 -0.021 0.000 0.341 145 Y C 0.114 175.932 175.900 -0.137 0.000 1.031 145 Y CA -0.336 57.710 58.100 -0.090 0.000 1.295 145 Y CB 0.684 39.043 38.460 -0.170 0.000 1.162 145 Y HN -0.069 nan 8.280 nan 0.000 0.523 146 V N 9.793 129.425 119.914 -0.469 0.000 2.350 146 V HA 0.312 4.419 4.120 -0.021 0.000 0.276 146 V C -1.967 173.814 176.094 -0.522 0.000 1.028 146 V CA -1.917 60.197 62.300 -0.310 0.000 0.860 146 V CB 0.981 32.686 31.823 -0.196 0.000 0.990 146 V HN 0.711 nan 8.190 nan 0.000 0.453 147 P HA 0.205 nan 4.420 nan 0.000 0.274 147 P C 0.399 177.633 177.300 -0.110 0.000 1.237 147 P CA -0.335 62.668 63.100 -0.162 0.000 0.793 147 P CB 0.924 32.655 31.700 0.051 0.000 0.977 148 N N 0.046 118.727 118.700 -0.033 0.000 2.223 148 N HA -0.119 4.608 4.740 -0.021 0.000 0.185 148 N C 0.197 175.579 175.510 -0.214 0.000 1.016 148 N CA 1.567 54.572 53.050 -0.076 0.000 0.863 148 N CB -0.300 38.233 38.487 0.076 0.000 0.983 148 N HN 0.520 nan 8.380 nan 0.000 0.429 149 Y N 0.258 120.584 120.300 0.043 0.000 2.605 149 Y HA 0.264 4.801 4.550 -0.021 0.000 0.343 149 Y C -0.067 175.910 175.900 0.129 0.000 1.036 149 Y CA -1.406 56.741 58.100 0.077 0.000 1.065 149 Y CB 0.781 39.297 38.460 0.093 0.000 1.288 149 Y HN -0.219 nan 8.280 nan 0.000 0.481 150 D N 0.815 121.391 120.400 0.293 0.000 2.449 150 D HA 0.272 4.899 4.640 -0.021 0.000 0.236 150 D C -0.683 175.811 176.300 0.323 0.000 1.149 150 D CA 0.556 54.715 54.000 0.265 0.000 0.878 150 D CB 0.835 41.762 40.800 0.212 0.000 1.198 150 D HN 0.143 nan 8.370 nan 0.000 0.446 151 V N 0.970 121.097 119.914 0.356 0.000 2.823 151 V HA 0.529 4.636 4.120 -0.021 0.000 0.312 151 V C 0.032 176.305 176.094 0.298 0.000 1.072 151 V CA -0.806 61.699 62.300 0.341 0.000 0.937 151 V CB 1.961 34.026 31.823 0.403 0.000 1.013 151 V HN 0.934 nan 8.190 nan 0.000 0.430 152 C N 2.661 122.107 119.300 0.243 0.000 2.783 152 C HA 0.881 5.328 4.460 -0.021 0.000 0.312 152 C C -0.701 174.385 174.990 0.161 0.000 1.182 152 C CA -0.640 58.507 59.018 0.215 0.000 1.432 152 C CB 0.803 28.690 27.740 0.246 0.000 1.933 152 C HN 0.635 nan 8.230 nan 0.000 0.473 153 V N 3.390 123.389 119.914 0.141 0.000 2.481 153 V HA 0.623 4.730 4.120 -0.021 0.000 0.286 153 V C 0.054 176.161 176.094 0.022 0.000 1.042 153 V CA -0.209 62.160 62.300 0.115 0.000 0.928 153 V CB 1.469 33.430 31.823 0.230 0.000 0.986 153 V HN 0.843 nan 8.190 nan 0.000 0.462 154 V N 5.075 124.901 119.914 -0.147 0.000 2.487 154 V HA 0.441 4.549 4.120 -0.021 0.000 0.298 154 V C -0.264 175.465 176.094 -0.608 0.000 1.028 154 V CA -0.669 61.284 62.300 -0.579 0.000 0.860 154 V CB 1.908 33.239 31.823 -0.820 0.000 0.991 154 V HN 0.576 nan 8.190 nan 0.000 0.427 155 V N 3.994 123.499 119.914 -0.682 0.000 2.328 155 V HA 0.364 4.471 4.120 -0.021 0.000 0.278 155 V C -0.722 175.086 176.094 -0.476 0.000 1.021 155 V CA -0.561 61.451 62.300 -0.480 0.000 0.838 155 V CB 1.014 32.606 31.823 -0.385 0.000 0.999 155 V HN 0.894 nan 8.190 nan 0.000 0.447 156 W N 4.431 125.682 121.300 -0.080 0.000 2.322 156 W HA 0.478 5.125 4.660 -0.021 0.000 0.307 156 W C 0.158 176.724 176.519 0.078 0.000 1.220 156 W CA -0.663 56.674 57.345 -0.013 0.000 1.210 156 W CB 0.775 30.237 29.460 0.003 0.000 1.223 156 W HN 0.551 nan 8.180 nan 0.000 0.511 157 F N 4.395 124.483 119.950 0.229 0.000 2.506 157 F HA 0.051 4.565 4.527 -0.021 0.000 0.351 157 F C 1.073 176.976 175.800 0.171 0.000 1.136 157 F CA -0.440 57.656 58.000 0.159 0.000 1.298 157 F CB 0.356 39.444 39.000 0.147 0.000 1.145 157 F HN 0.530 nan 8.300 nan 0.000 0.593 158 N N 3.465 121.534 118.700 -1.052 0.000 2.726 158 N HA -0.268 4.459 4.740 -0.021 0.000 0.287 158 N C 0.919 176.242 175.510 -0.312 0.000 1.052 158 N CA 1.075 53.632 53.050 -0.821 0.000 0.805 158 N CB -0.359 37.431 38.487 -1.161 0.000 0.944 158 N HN 0.822 nan 8.380 nan 0.000 0.574 159 E N 1.054 121.129 120.200 -0.208 0.000 2.076 159 E HA -0.144 4.193 4.350 -0.021 0.000 0.190 159 E C 0.715 177.179 176.600 -0.227 0.000 0.979 159 E CA 0.883 57.158 56.400 -0.208 0.000 0.807 159 E CB 0.155 29.612 29.700 -0.405 0.000 0.761 159 E HN 0.639 nan 8.360 nan 0.000 0.454 160 E N -0.221 119.832 120.200 -0.245 0.000 2.152 160 E HA -0.066 4.271 4.350 -0.021 0.000 0.192 160 E C 1.167 177.704 176.600 -0.105 0.000 0.983 160 E CA 0.923 57.212 56.400 -0.186 0.000 0.818 160 E CB -0.191 29.397 29.700 -0.187 0.000 0.758 160 E HN 0.451 nan 8.360 nan 0.000 0.467 161 G N 0.736 109.488 108.800 -0.080 0.000 2.221 161 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.265 161 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.265 161 G C 0.938 175.827 174.900 -0.018 0.000 1.041 161 G CA 0.840 45.933 45.100 -0.013 0.000 0.807 161 G HN 0.479 nan 8.290 nan 0.000 0.502 162 A N -0.240 122.543 122.820 -0.062 0.000 1.862 162 A HA 0.363 4.670 4.320 -0.021 0.000 0.211 162 A C 2.146 179.669 177.584 -0.101 0.000 1.220 162 A CA 1.860 53.850 52.037 -0.078 0.000 0.616 162 A CB -0.248 18.688 19.000 -0.107 0.000 0.878 162 A HN 0.529 nan 8.150 nan 0.000 0.453 163 R N -1.870 118.534 120.500 -0.161 0.000 2.090 163 R HA 0.057 4.384 4.340 -0.021 0.000 0.228 163 R C -0.748 175.239 176.300 -0.522 0.000 1.110 163 R CA 0.704 56.593 56.100 -0.352 0.000 0.973 163 R CB -0.086 29.950 30.300 -0.440 0.000 0.869 163 R HN 0.397 nan 8.270 nan 0.000 0.440 164 F N -0.379 119.580 119.950 0.015 0.000 2.467 164 F HA 0.442 4.956 4.527 -0.021 0.000 0.336 164 F C 0.211 176.031 175.800 0.034 0.000 1.123 164 F CA -1.164 56.865 58.000 0.050 0.000 0.964 164 F CB 1.989 41.049 39.000 0.099 0.000 1.136 164 F HN -0.060 nan 8.300 nan 0.000 0.447 165 A N 3.824 126.771 122.820 0.210 0.000 3.029 165 A HA 0.431 4.738 4.320 -0.021 0.000 0.251 165 A C 0.128 177.787 177.584 0.125 0.000 1.749 165 A CA -0.011 52.102 52.037 0.126 0.000 1.386 165 A CB -0.774 18.284 19.000 0.097 0.000 1.043 165 A HN 0.640 nan 8.150 nan 0.000 0.638 166 R N -0.014 120.563 120.500 0.128 0.000 2.523 166 R HA 0.372 4.699 4.340 -0.021 0.000 0.278 166 R C -0.811 175.532 176.300 0.072 0.000 1.150 166 R CA 0.118 56.277 56.100 0.098 0.000 0.987 166 R CB 0.365 30.729 30.300 0.107 0.000 1.232 166 R HN 0.200 nan 8.270 nan 0.000 0.424 167 S N 1.955 117.681 115.700 0.044 0.000 2.592 167 S HA 0.285 4.742 4.470 -0.021 0.000 0.271 167 S C 0.216 174.819 174.600 0.006 0.000 1.326 167 S CA -0.000 58.204 58.200 0.007 0.000 1.024 167 S CB 0.921 64.120 63.200 -0.002 0.000 0.921 167 S HN 1.007 nan 8.310 nan 0.000 0.527 168 C N 0.940 120.226 119.300 -0.023 0.000 4.365 168 C HA -0.164 4.283 4.460 -0.021 0.000 0.299 168 C C 1.914 176.942 174.990 0.063 0.000 1.409 168 C CA 0.599 59.611 59.018 -0.010 0.000 2.007 168 C CB -3.432 24.285 27.740 -0.039 0.000 1.264 168 C HN 1.080 nan 8.230 nan 0.000 0.777 169 T N 0.753 115.362 114.554 0.092 0.000 2.635 169 T HA -0.151 4.186 4.350 -0.021 0.000 0.267 169 T C 2.088 176.972 174.700 0.307 0.000 1.040 169 T CA 2.290 64.509 62.100 0.198 0.000 1.156 169 T CB -0.357 68.662 68.868 0.253 0.000 0.863 169 T HN 0.924 nan 8.240 nan 0.000 0.430 170 G N 1.592 110.631 108.800 0.398 0.000 2.553 170 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.218 170 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.218 170 G C 1.927 177.123 174.900 0.494 0.000 1.195 170 G CA 1.775 47.192 45.100 0.528 0.000 0.779 170 G HN 0.659 nan 8.290 nan 0.000 0.577 171 S N -0.137 115.725 115.700 0.271 0.000 2.436 171 S HA 0.044 4.501 4.470 -0.021 0.000 0.228 171 S C 2.361 177.040 174.600 0.132 0.000 1.014 171 S CA 1.387 59.560 58.200 -0.044 0.000 0.950 171 S CB -0.066 62.625 63.200 -0.849 0.000 0.784 171 S HN 0.229 nan 8.310 nan 0.000 0.504 172 S N 1.597 117.377 115.700 0.134 0.000 2.402 172 S HA 0.013 4.471 4.470 -0.021 0.000 0.229 172 S C 1.871 176.598 174.600 0.212 0.000 1.021 172 S CA 1.088 59.376 58.200 0.147 0.000 0.974 172 S CB -0.447 62.816 63.200 0.106 0.000 0.800 172 S HN 0.445 nan 8.310 nan 0.000 0.484 173 V N 0.002 120.073 119.914 0.261 0.000 2.379 173 V HA -0.130 3.977 4.120 -0.021 0.000 0.245 173 V C 1.864 178.170 176.094 0.352 0.000 1.044 173 V CA 1.418 63.870 62.300 0.253 0.000 1.036 173 V CB -0.711 31.250 31.823 0.230 0.000 0.664 173 V HN 0.657 nan 8.190 nan 0.000 0.453 174 W N 1.951 123.420 121.300 0.282 0.000 2.321 174 W HA -0.250 4.397 4.660 -0.021 0.000 0.306 174 W C 2.562 179.268 176.519 0.311 0.000 1.217 174 W CA 2.102 59.654 57.345 0.345 0.000 1.257 174 W CB -0.217 29.533 29.460 0.483 0.000 1.145 174 W HN 0.352 nan 8.180 nan 0.000 0.509 175 S N -1.652 114.231 115.700 0.305 0.000 2.634 175 S HA 0.068 4.525 4.470 -0.021 0.000 0.221 175 S C 0.360 175.059 174.600 0.166 0.000 0.952 175 S CA 0.672 58.883 58.200 0.018 0.000 0.930 175 S CB -1.116 62.211 63.200 0.213 0.000 0.780 175 S HN 0.596 nan 8.310 nan 0.000 0.498 176 H N -0.778 118.346 119.070 0.091 0.000 3.179 176 H HA -0.172 4.371 4.556 -0.021 0.000 0.250 176 H C 0.394 175.774 175.328 0.087 0.000 1.142 176 H CA 0.678 56.777 56.048 0.085 0.000 1.165 176 H CB -1.434 28.401 29.762 0.122 0.000 1.253 176 H HN 0.513 nan 8.280 nan 0.000 0.325 177 D N 0.553 121.076 120.400 0.204 0.000 2.347 177 D HA 0.107 4.734 4.640 -0.021 0.000 0.215 177 D C 0.215 176.571 176.300 0.094 0.000 0.976 177 D CA 0.458 54.535 54.000 0.128 0.000 0.884 177 D CB 0.404 41.265 40.800 0.101 0.000 0.915 177 D HN 0.262 nan 8.370 nan 0.000 0.526 178 L N 0.416 121.699 121.223 0.100 0.000 2.505 178 L HA 0.334 4.661 4.340 -0.021 0.000 0.266 178 L C -0.747 176.148 176.870 0.041 0.000 0.954 178 L CA -0.580 54.303 54.840 0.071 0.000 0.852 178 L CB 1.765 43.879 42.059 0.091 0.000 1.282 178 L HN -0.128 nan 8.230 nan 0.000 0.403 179 S N 3.686 119.387 115.700 0.003 0.000 2.562 179 S HA 0.172 4.629 4.470 -0.021 0.000 0.281 179 S C 1.087 175.649 174.600 -0.062 0.000 1.333 179 S CA -0.468 57.703 58.200 -0.049 0.000 1.052 179 S CB 0.981 64.148 63.200 -0.054 0.000 0.884 179 S HN 0.758 nan 8.310 nan 0.000 0.506 180 L N 2.062 123.208 121.223 -0.128 0.000 2.042 180 L HA -0.158 4.169 4.340 -0.021 0.000 0.210 180 L C 2.512 179.183 176.870 -0.331 0.000 1.076 180 L CA 1.940 56.637 54.840 -0.238 0.000 0.749 180 L CB -0.953 40.907 42.059 -0.332 0.000 0.893 180 L HN 0.863 nan 8.230 nan 0.000 0.432 181 E N -0.255 119.802 120.200 -0.238 0.000 2.150 181 E HA -0.306 4.032 4.350 -0.021 0.000 0.193 181 E C 1.944 178.533 176.600 -0.017 0.000 0.985 181 E CA 1.472 57.791 56.400 -0.135 0.000 0.814 181 E CB -0.596 29.049 29.700 -0.093 0.000 0.752 181 E HN 0.802 nan 8.360 nan 0.000 0.466 182 E N 1.600 121.792 120.200 -0.014 0.000 2.031 182 E HA -0.147 4.190 4.350 -0.021 0.000 0.193 182 E C 2.159 178.799 176.600 0.068 0.000 0.994 182 E CA 1.469 57.887 56.400 0.029 0.000 0.800 182 E CB -0.189 29.525 29.700 0.024 0.000 0.752 182 E HN 0.244 nan 8.360 nan 0.000 0.447 183 A N 0.157 123.021 122.820 0.072 0.000 1.908 183 A HA -0.198 4.109 4.320 -0.021 0.000 0.218 183 A C 2.079 179.777 177.584 0.191 0.000 1.181 183 A CA 1.531 53.644 52.037 0.126 0.000 0.627 183 A CB -1.068 18.018 19.000 0.142 0.000 0.818 183 A HN 0.487 nan 8.150 nan 0.000 0.445 184 Y N 0.124 120.432 120.300 0.013 0.000 2.241 184 Y HA -0.118 4.419 4.550 -0.021 0.000 0.286 184 Y C 2.570 178.473 175.900 0.006 0.000 1.166 184 Y CA 0.666 58.777 58.100 0.019 0.000 1.203 184 Y CB -0.974 37.497 38.460 0.017 0.000 0.977 184 Y HN 0.324 nan 8.280 nan 0.000 0.529 185 G N -1.040 107.857 108.800 0.161 0.000 3.042 185 G HA2 0.144 4.091 3.960 -0.021 0.000 0.212 185 G HA3 0.144 4.091 3.960 -0.021 0.000 0.212 185 G C 0.437 175.394 174.900 0.095 0.000 1.166 185 G CA -0.287 44.871 45.100 0.097 0.000 0.767 185 G HN 0.087 nan 8.290 nan 0.000 0.546 186 L N 1.748 123.024 121.223 0.089 0.000 2.410 186 L HA 0.295 4.622 4.340 -0.021 0.000 0.273 186 L C 0.178 177.185 176.870 0.228 0.000 1.152 186 L CA -0.299 54.622 54.840 0.134 0.000 0.855 186 L CB 0.946 43.084 42.059 0.132 0.000 1.129 186 L HN 0.049 nan 8.230 nan 0.000 0.463 187 M N 1.501 121.278 119.600 0.295 0.000 2.314 187 M HA 0.219 4.686 4.480 -0.021 0.000 0.342 187 M C 0.330 176.876 176.300 0.409 0.000 1.171 187 M CA -0.529 54.972 55.300 0.334 0.000 1.098 187 M CB 1.136 33.846 32.600 0.183 0.000 1.559 187 M HN 0.417 nan 8.290 nan 0.000 0.459 188 S N 1.335 117.203 115.700 0.280 0.000 2.575 188 S HA 0.126 4.583 4.470 -0.021 0.000 0.295 188 S C 0.082 174.635 174.600 -0.079 0.000 1.267 188 S CA -0.419 57.697 58.200 -0.140 0.000 1.074 188 S CB -0.054 63.090 63.200 -0.094 0.000 0.829 188 S HN 0.453 nan 8.310 nan 0.000 0.497 189 V N 4.183 124.006 119.914 -0.151 0.000 2.470 189 V HA 0.342 4.449 4.120 -0.021 0.000 0.276 189 V C 1.287 177.340 176.094 -0.068 0.000 1.040 189 V CA 0.695 62.953 62.300 -0.071 0.000 1.008 189 V CB 0.192 31.977 31.823 -0.065 0.000 0.990 189 V HN 1.206 nan 8.190 nan 0.000 0.477 190 G N 4.390 113.171 108.800 -0.032 0.000 2.366 190 G HA2 -0.240 3.707 3.960 -0.021 0.000 0.299 190 G HA3 -0.240 3.707 3.960 -0.021 0.000 0.299 190 G C -0.062 174.820 174.900 -0.030 0.000 1.020 190 G CA 0.444 45.529 45.100 -0.026 0.000 1.026 190 G HN 0.740 nan 8.290 nan 0.000 0.512 191 E N -0.743 119.440 120.200 -0.028 0.000 2.207 191 E HA 0.302 4.640 4.350 -0.021 0.000 0.270 191 E C 0.688 177.286 176.600 -0.004 0.000 0.927 191 E CA -0.931 55.456 56.400 -0.022 0.000 0.799 191 E CB 1.161 30.841 29.700 -0.033 0.000 1.172 191 E HN 0.111 nan 8.360 nan 0.000 0.404 192 D N 1.752 122.151 120.400 -0.001 0.000 2.137 192 D HA -0.194 4.434 4.640 -0.021 0.000 0.189 192 D C 0.631 176.940 176.300 0.014 0.000 0.998 192 D CA 1.667 55.671 54.000 0.006 0.000 0.839 192 D CB 0.187 40.991 40.800 0.007 0.000 0.962 192 D HN 0.292 nan 8.370 nan 0.000 0.446 193 K N 1.492 121.903 120.400 0.018 0.000 2.432 193 K HA 0.359 4.666 4.320 -0.021 0.000 0.226 193 K C -2.827 173.795 176.600 0.038 0.000 1.057 193 K CA -1.509 54.794 56.287 0.028 0.000 1.034 193 K CB 1.476 33.992 32.500 0.028 0.000 1.561 193 K HN -0.228 nan 8.250 nan 0.000 0.492 194 P HA -0.040 nan 4.420 nan 0.000 0.268 194 P C -0.958 176.401 177.300 0.097 0.000 1.205 194 P CA 0.121 63.258 63.100 0.062 0.000 0.771 194 P CB 0.687 32.425 31.700 0.065 0.000 0.858 195 E N 0.293 120.581 120.200 0.146 0.000 2.339 195 E HA 0.582 4.919 4.350 -0.021 0.000 0.262 195 E C -0.926 175.852 176.600 0.296 0.000 0.934 195 E CA -1.059 55.453 56.400 0.187 0.000 0.802 195 E CB 1.363 31.163 29.700 0.168 0.000 1.275 195 E HN 0.339 nan 8.360 nan 0.000 0.427 196 S N 0.092 115.922 115.700 0.217 0.000 2.616 196 S HA 0.165 4.622 4.470 -0.021 0.000 0.277 196 S C 1.260 175.881 174.600 0.035 0.000 1.234 196 S CA -0.714 57.584 58.200 0.163 0.000 1.028 196 S CB 1.475 64.742 63.200 0.112 0.000 0.988 196 S HN 0.437 nan 8.310 nan 0.000 0.522 197 V N 1.580 121.305 119.914 -0.316 0.000 2.277 197 V HA -0.273 3.834 4.120 -0.021 0.000 0.255 197 V C 1.962 177.899 176.094 -0.262 0.000 1.074 197 V CA 2.695 64.681 62.300 -0.524 0.000 1.058 197 V CB -1.440 30.100 31.823 -0.470 0.000 0.656 197 V HN 0.957 nan 8.190 nan 0.000 0.449 198 Y N 1.226 121.315 120.300 -0.353 0.000 2.070 198 Y HA -0.293 4.244 4.550 -0.021 0.000 0.280 198 Y C 2.521 178.262 175.900 -0.265 0.000 1.148 198 Y CA 2.218 60.019 58.100 -0.499 0.000 1.125 198 Y CB -0.603 37.544 38.460 -0.522 0.000 0.975 198 Y HN 0.332 nan 8.280 nan 0.000 0.492 199 D N -0.373 120.012 120.400 -0.025 0.000 2.160 199 D HA -0.230 4.397 4.640 -0.021 0.000 0.189 199 D C 2.326 178.585 176.300 -0.069 0.000 1.003 199 D CA 2.117 56.100 54.000 -0.028 0.000 0.846 199 D CB -0.561 40.291 40.800 0.086 0.000 0.949 199 D HN 0.399 nan 8.370 nan 0.000 0.446 200 S N 0.732 116.441 115.700 0.015 0.000 2.359 200 S HA -0.150 4.307 4.470 -0.021 0.000 0.223 200 S C 2.314 176.906 174.600 -0.013 0.000 1.039 200 S CA 0.756 59.002 58.200 0.076 0.000 1.042 200 S CB -0.515 62.840 63.200 0.260 0.000 0.915 200 S HN 0.266 nan 8.310 nan 0.000 0.439 201 L N 1.139 122.282 121.223 -0.133 0.000 2.042 201 L HA -0.165 4.163 4.340 -0.021 0.000 0.210 201 L C 2.683 179.454 176.870 -0.165 0.000 1.076 201 L CA 1.378 56.114 54.840 -0.173 0.000 0.749 201 L CB -0.518 41.342 42.059 -0.332 0.000 0.893 201 L HN 0.294 nan 8.230 nan 0.000 0.432 202 K N 0.375 120.590 120.400 -0.308 0.000 2.097 202 K HA -0.140 4.167 4.320 -0.021 0.000 0.205 202 K C 1.788 178.315 176.600 -0.122 0.000 1.050 202 K CA 1.301 57.417 56.287 -0.285 0.000 0.938 202 K CB -0.080 32.150 32.500 -0.450 0.000 0.718 202 K HN 0.452 nan 8.250 nan 0.000 0.442 203 N N 0.814 119.470 118.700 -0.074 0.000 2.104 203 N HA -0.176 4.551 4.740 -0.021 0.000 0.190 203 N C 1.790 177.319 175.510 0.031 0.000 1.024 203 N CA 1.579 54.623 53.050 -0.009 0.000 0.853 203 N CB -0.197 38.301 38.487 0.018 0.000 1.008 203 N HN 0.318 nan 8.380 nan 0.000 0.424 204 I N -3.481 117.131 120.570 0.071 0.000 3.793 204 I HA 0.362 4.519 4.170 -0.021 0.000 0.315 204 I C 0.801 177.056 176.117 0.230 0.000 1.275 204 I CA 0.017 61.414 61.300 0.162 0.000 1.214 204 I CB 0.093 38.202 38.000 0.182 0.000 1.018 204 I HN -0.023 nan 8.210 nan 0.000 0.439 205 G N 1.567 110.414 108.800 0.078 0.000 2.225 205 G HA2 -0.311 3.636 3.960 -0.021 0.000 0.264 205 G HA3 -0.311 3.636 3.960 -0.021 0.000 0.264 205 G C -0.241 174.511 174.900 -0.246 0.000 1.060 205 G CA 0.202 45.259 45.100 -0.071 0.000 0.833 205 G HN 0.589 nan 8.290 nan 0.000 0.498 206 Y N -0.815 119.443 120.300 -0.069 0.000 2.713 206 Y HA 0.487 5.024 4.550 -0.021 0.000 0.269 206 Y C 1.115 176.958 175.900 -0.094 0.000 1.106 206 Y CA -0.795 57.271 58.100 -0.057 0.000 1.174 206 Y CB 0.566 39.004 38.460 -0.038 0.000 1.186 206 Y HN 0.306 nan 8.280 nan 0.000 0.555 207 I N 1.155 121.691 120.570 -0.056 0.000 2.287 207 I HA 0.304 4.462 4.170 -0.021 0.000 0.290 207 I C 1.067 177.184 176.117 -0.000 0.000 1.069 207 I CA -0.189 61.088 61.300 -0.039 0.000 1.237 207 I CB 0.448 38.373 38.000 -0.126 0.000 1.418 207 I HN 0.305 nan 8.210 nan 0.000 0.481 208 G N 3.443 112.275 108.800 0.055 0.000 2.616 208 G HA2 0.131 4.078 3.960 -0.021 0.000 0.268 208 G HA3 0.131 4.078 3.960 -0.021 0.000 0.268 208 G C 0.009 174.946 174.900 0.063 0.000 1.213 208 G CA -0.234 44.899 45.100 0.054 0.000 0.926 208 G HN 0.579 nan 8.290 nan 0.000 0.523 209 D N -1.544 118.885 120.400 0.048 0.000 2.407 209 D HA 0.128 4.755 4.640 -0.021 0.000 0.208 209 D C 1.457 177.782 176.300 0.041 0.000 1.083 209 D CA 0.270 54.295 54.000 0.042 0.000 0.844 209 D CB 0.601 41.414 40.800 0.022 0.000 0.967 209 D HN 0.458 nan 8.370 nan 0.000 0.506 210 T N 0.137 114.720 114.554 0.048 0.000 2.897 210 T HA 0.414 4.752 4.350 -0.021 0.000 0.294 210 T C -2.705 172.027 174.700 0.053 0.000 1.004 210 T CA -1.937 60.182 62.100 0.032 0.000 1.106 210 T CB 1.613 70.482 68.868 0.002 0.000 0.949 210 T HN -0.284 nan 8.240 nan 0.000 0.520 211 P HA 0.304 nan 4.420 nan 0.000 0.272 211 P C -0.846 176.517 177.300 0.104 0.000 1.223 211 P CA -0.433 62.695 63.100 0.046 0.000 0.784 211 P CB 0.353 32.057 31.700 0.006 0.000 0.923 212 A N 1.469 124.367 122.820 0.130 0.000 3.126 212 A HA 0.471 4.779 4.320 -0.021 0.000 0.268 212 A C 0.186 177.898 177.584 0.214 0.000 1.605 212 A CA 0.168 52.358 52.037 0.256 0.000 1.305 212 A CB -0.953 18.193 19.000 0.244 0.000 1.160 212 A HN 0.391 nan 8.150 nan 0.000 0.609 213 S N 0.135 115.911 115.700 0.127 0.000 2.566 213 S HA 0.395 4.852 4.470 -0.021 0.000 0.273 213 S C 0.382 174.729 174.600 -0.421 0.000 1.157 213 S CA -0.506 57.651 58.200 -0.073 0.000 0.938 213 S CB 0.503 63.703 63.200 -0.001 0.000 1.087 213 S HN 0.958 nan 8.310 nan 0.000 0.474 214 Y N 3.711 123.378 120.300 -1.056 0.000 2.569 214 Y HA 0.279 4.817 4.550 -0.021 0.000 0.293 214 Y C 1.426 177.018 175.900 -0.515 0.000 1.144 214 Y CA 1.010 58.356 58.100 -1.257 0.000 1.321 214 Y CB -0.191 37.117 38.460 -1.920 0.000 0.982 214 Y HN 0.552 nan 8.280 nan 0.000 0.558 215 K N 0.017 119.899 120.400 -0.862 0.000 2.323 215 K HA 0.015 4.323 4.320 -0.021 0.000 0.197 215 K C 1.394 177.853 176.600 -0.235 0.000 1.043 215 K CA 0.628 56.583 56.287 -0.552 0.000 0.997 215 K CB 0.211 32.342 32.500 -0.616 0.000 0.807 215 K HN 0.368 nan 8.250 nan 0.000 0.497 216 E N 0.546 120.641 120.200 -0.175 0.000 2.206 216 E HA -0.011 4.326 4.350 -0.021 0.000 0.195 216 E C 0.220 176.803 176.600 -0.029 0.000 0.935 216 E CA 0.430 56.782 56.400 -0.078 0.000 0.875 216 E CB 0.210 29.873 29.700 -0.061 0.000 0.841 216 E HN 0.026 nan 8.360 nan 0.000 0.477 217 N N 2.105 120.809 118.700 0.007 0.000 2.936 217 N HA 0.055 4.782 4.740 -0.021 0.000 0.243 217 N C -1.137 174.495 175.510 0.204 0.000 1.149 217 N CA 0.048 53.123 53.050 0.042 0.000 0.914 217 N CB 0.257 38.741 38.487 -0.005 0.000 1.179 217 N HN -0.074 nan 8.380 nan 0.000 0.502 218 E N 1.598 121.896 120.200 0.163 0.000 2.349 218 E HA 0.385 4.722 4.350 -0.021 0.000 0.265 218 E C 0.148 176.938 176.600 0.317 0.000 1.064 218 E CA -0.537 56.027 56.400 0.274 0.000 0.886 218 E CB 1.549 31.354 29.700 0.175 0.000 1.036 218 E HN 0.560 nan 8.360 nan 0.000 0.413 219 I N -1.848 118.982 120.570 0.433 0.000 2.785 219 I HA 0.391 4.548 4.170 -0.021 0.000 0.302 219 I C -0.127 176.176 176.117 0.309 0.000 1.069 219 I CA -0.720 60.790 61.300 0.351 0.000 1.045 219 I CB 2.148 40.365 38.000 0.362 0.000 1.236 219 I HN 0.374 nan 8.210 nan 0.000 0.429 220 D N 2.487 123.046 120.400 0.263 0.000 2.240 220 D HA 0.400 5.027 4.640 -0.021 0.000 0.206 220 D C 0.428 176.846 176.300 0.197 0.000 0.963 220 D CA 0.972 55.118 54.000 0.244 0.000 0.863 220 D CB 0.556 41.521 40.800 0.275 0.000 0.973 220 D HN 0.822 nan 8.370 nan 0.000 0.501 221 A N -1.218 121.670 122.820 0.113 0.000 2.581 221 A HA 0.474 4.781 4.320 -0.021 0.000 0.290 221 A C -1.705 175.870 177.584 -0.016 0.000 1.119 221 A CA -0.654 51.309 52.037 -0.123 0.000 0.670 221 A CB 1.165 19.767 19.000 -0.663 0.000 1.280 221 A HN 0.230 nan 8.150 nan 0.000 0.425 222 H N 0.345 119.240 119.070 -0.293 0.000 3.013 222 H HA 0.563 5.106 4.556 -0.021 0.000 0.326 222 H C -2.076 173.032 175.328 -0.368 0.000 0.973 222 H CA -0.231 55.718 56.048 -0.166 0.000 1.369 222 H CB 0.719 30.451 29.762 -0.050 0.000 1.598 222 H HN 0.437 nan 8.280 nan 0.000 0.518 223 F N 2.758 122.396 119.950 -0.521 0.000 2.436 223 F HA 0.276 4.790 4.527 -0.021 0.000 0.340 223 F C 0.405 175.905 175.800 -0.500 0.000 1.113 223 F CA -0.582 57.161 58.000 -0.429 0.000 1.022 223 F CB 1.790 40.626 39.000 -0.275 0.000 1.128 223 F HN 0.504 nan 8.300 nan 0.000 0.466 224 E N 3.594 123.680 120.200 -0.191 0.000 2.218 224 E HA 0.460 4.797 4.350 -0.021 0.000 0.263 224 E C -1.887 174.705 176.600 -0.014 0.000 0.879 224 E CA -0.999 55.343 56.400 -0.096 0.000 0.762 224 E CB 1.590 31.276 29.700 -0.022 0.000 1.166 224 E HN 0.584 nan 8.360 nan 0.000 0.415 225 L N 5.453 126.698 121.223 0.036 0.000 2.275 225 L HA 0.473 4.800 4.340 -0.021 0.000 0.288 225 L C -1.350 175.595 176.870 0.125 0.000 1.046 225 L CA -0.082 54.800 54.840 0.070 0.000 0.805 225 L CB 1.037 43.126 42.059 0.050 0.000 1.193 225 L HN 0.650 nan 8.230 nan 0.000 0.426 226 H N 4.595 123.713 119.070 0.080 0.000 3.012 226 H HA 0.394 4.937 4.556 -0.021 0.000 0.367 226 H C -0.825 174.535 175.328 0.054 0.000 1.211 226 H CA -0.605 55.481 56.048 0.063 0.000 1.139 226 H CB 1.975 31.739 29.762 0.004 0.000 1.838 226 H HN 0.781 nan 8.280 nan 0.000 0.550 227 I N 0.059 120.555 120.570 -0.124 0.000 2.754 227 I HA 0.078 4.235 4.170 -0.021 0.000 0.285 227 I C 1.480 177.404 176.117 -0.321 0.000 1.166 227 I CA -0.037 61.176 61.300 -0.145 0.000 1.417 227 I CB 0.777 38.680 38.000 -0.161 0.000 1.382 227 I HN 0.630 nan 8.210 nan 0.000 0.588 228 E N 2.894 122.766 120.200 -0.546 0.000 2.118 228 E HA -0.260 4.077 4.350 -0.021 0.000 0.195 228 E C 0.619 176.863 176.600 -0.595 0.000 0.992 228 E CA 1.698 57.522 56.400 -0.960 0.000 0.804 228 E CB -0.007 29.430 29.700 -0.439 0.000 0.741 228 E HN 0.878 nan 8.360 nan 0.000 0.458 229 Q N -1.870 117.768 119.800 -0.269 0.000 2.452 229 Q HA -0.205 4.123 4.340 -0.021 0.000 0.248 229 Q C -0.009 175.917 176.000 -0.125 0.000 0.874 229 Q CA 0.519 56.235 55.803 -0.144 0.000 1.208 229 Q CB -1.633 27.048 28.738 -0.094 0.000 1.569 229 Q HN 0.350 nan 8.270 nan 0.000 0.579 230 G N -0.869 107.854 108.800 -0.128 0.000 2.708 230 G HA2 0.546 4.494 3.960 -0.021 0.000 0.289 230 G HA3 0.546 4.494 3.960 -0.021 0.000 0.289 230 G C -2.776 172.092 174.900 -0.054 0.000 1.416 230 G CA -0.729 44.329 45.100 -0.069 0.000 0.829 230 G HN -0.126 nan 8.290 nan 0.000 0.480 231 P HA 0.132 nan 4.420 nan 0.000 0.245 231 P C 1.672 178.967 177.300 -0.007 0.000 1.203 231 P CA 0.052 63.141 63.100 -0.018 0.000 0.792 231 P CB 0.516 32.210 31.700 -0.011 0.000 0.997 232 I N 0.174 120.748 120.570 0.006 0.000 2.099 232 I HA -0.265 3.892 4.170 -0.021 0.000 0.239 232 I C 2.564 178.692 176.117 0.018 0.000 1.066 232 I CA 1.595 62.911 61.300 0.026 0.000 1.324 232 I CB -0.867 37.169 38.000 0.060 0.000 1.037 232 I HN -0.163 nan 8.210 nan 0.000 0.401 233 L N -0.070 121.160 121.223 0.011 0.000 2.131 233 L HA -0.193 4.135 4.340 -0.021 0.000 0.210 233 L C 2.590 179.448 176.870 -0.018 0.000 1.092 233 L CA 1.187 56.026 54.840 -0.002 0.000 0.759 233 L CB -0.662 41.392 42.059 -0.009 0.000 0.903 233 L HN 0.330 nan 8.230 nan 0.000 0.435 234 E N 0.500 120.687 120.200 -0.023 0.000 2.031 234 E HA -0.292 4.045 4.350 -0.021 0.000 0.193 234 E C 1.715 178.311 176.600 -0.007 0.000 0.994 234 E CA 1.937 58.325 56.400 -0.019 0.000 0.800 234 E CB 0.067 29.757 29.700 -0.017 0.000 0.752 234 E HN 0.458 nan 8.360 nan 0.000 0.447 235 D N 0.267 120.666 120.400 -0.002 0.000 2.097 235 D HA -0.150 4.477 4.640 -0.021 0.000 0.195 235 D C 1.455 177.758 176.300 0.006 0.000 0.989 235 D CA 1.214 55.216 54.000 0.003 0.000 0.827 235 D CB 0.049 40.852 40.800 0.006 0.000 0.966 235 D HN 0.140 nan 8.370 nan 0.000 0.456 236 E N -0.460 119.745 120.200 0.009 0.000 2.502 236 E HA -0.005 4.332 4.350 -0.021 0.000 0.194 236 E C 0.058 176.662 176.600 0.007 0.000 1.062 236 E CA 0.080 56.487 56.400 0.012 0.000 0.867 236 E CB -0.182 29.530 29.700 0.020 0.000 0.888 236 E HN 0.368 nan 8.360 nan 0.000 0.510 237 N N 1.006 119.706 118.700 -0.000 0.000 2.741 237 N HA -0.126 4.602 4.740 -0.021 0.000 0.250 237 N C -0.825 174.675 175.510 -0.017 0.000 1.115 237 N CA 0.542 53.589 53.050 -0.005 0.000 0.724 237 N CB -0.207 38.282 38.487 0.004 0.000 1.090 237 N HN -0.006 nan 8.380 nan 0.000 0.558 238 K N -0.140 120.244 120.400 -0.027 0.000 2.154 238 K HA 0.503 4.810 4.320 -0.021 0.000 0.264 238 K C 1.008 177.549 176.600 -0.099 0.000 1.008 238 K CA 0.361 56.614 56.287 -0.056 0.000 0.937 238 K CB 1.089 33.561 32.500 -0.046 0.000 1.002 238 K HN 0.154 nan 8.250 nan 0.000 0.469 239 A N 1.908 124.623 122.820 -0.175 0.000 2.140 239 A HA 0.199 4.506 4.320 -0.021 0.000 0.209 239 A C 0.421 177.811 177.584 -0.324 0.000 1.181 239 A CA 0.545 52.425 52.037 -0.262 0.000 0.824 239 A CB 0.430 19.210 19.000 -0.366 0.000 0.879 239 A HN 0.480 nan 8.150 nan 0.000 0.480 240 I N -0.458 119.925 120.570 -0.312 0.000 2.607 240 I HA 0.439 4.596 4.170 -0.021 0.000 0.290 240 I C -0.280 175.747 176.117 -0.150 0.000 1.129 240 I CA -0.336 60.796 61.300 -0.281 0.000 1.042 240 I CB 1.421 39.146 38.000 -0.458 0.000 1.242 240 I HN 0.084 nan 8.210 nan 0.000 0.421 241 G N 6.822 115.593 108.800 -0.049 0.000 2.468 241 G HA2 0.629 4.576 3.960 -0.021 0.000 0.315 241 G HA3 0.629 4.576 3.960 -0.021 0.000 0.315 241 G C -0.432 174.425 174.900 -0.073 0.000 1.203 241 G CA -0.363 44.741 45.100 0.006 0.000 0.962 241 G HN 0.467 nan 8.290 nan 0.000 0.476 242 I N 2.803 123.310 120.570 -0.106 0.000 2.347 242 I HA 0.051 4.208 4.170 -0.021 0.000 0.294 242 I C 0.133 176.141 176.117 -0.181 0.000 1.090 242 I CA -0.413 60.809 61.300 -0.130 0.000 1.314 242 I CB 1.176 39.119 38.000 -0.094 0.000 1.423 242 I HN 0.018 nan 8.210 nan 0.000 0.503 243 V N 6.126 125.885 119.914 -0.257 0.000 2.405 243 V HA 0.007 4.114 4.120 -0.021 0.000 0.264 243 V C 1.478 177.451 176.094 -0.203 0.000 1.048 243 V CA 0.130 62.238 62.300 -0.320 0.000 0.966 243 V CB 0.737 32.284 31.823 -0.459 0.000 1.015 243 V HN 0.916 nan 8.190 nan 0.000 0.477 244 T N 1.551 115.845 114.554 -0.433 0.000 3.014 244 T HA 0.338 4.675 4.350 -0.021 0.000 0.263 244 T C 0.801 175.040 174.700 -0.768 0.000 1.078 244 T CA 0.675 62.445 62.100 -0.551 0.000 1.135 244 T CB 0.311 68.745 68.868 -0.723 0.000 0.895 244 T HN 0.988 nan 8.240 nan 0.000 0.480 245 G N -0.226 107.983 108.800 -0.984 0.000 2.495 245 G HA2 0.501 4.448 3.960 -0.021 0.000 0.294 245 G HA3 0.501 4.448 3.960 -0.021 0.000 0.294 245 G C -2.055 172.622 174.900 -0.370 0.000 1.397 245 G CA -0.516 44.005 45.100 -0.964 0.000 0.790 245 G HN 0.266 nan 8.290 nan 0.000 0.486 246 V N 0.963 120.748 119.914 -0.215 0.000 2.555 246 V HA 0.516 4.624 4.120 -0.021 0.000 0.302 246 V C 0.194 176.416 176.094 0.213 0.000 1.038 246 V CA -0.769 61.566 62.300 0.058 0.000 0.887 246 V CB 1.317 33.119 31.823 -0.036 0.000 0.991 246 V HN 0.947 nan 8.190 nan 0.000 0.434 247 Q N 3.518 123.459 119.800 0.234 0.000 2.260 247 Q HA 0.776 5.103 4.340 -0.021 0.000 0.242 247 Q C -0.042 176.022 176.000 0.106 0.000 0.932 247 Q CA -0.605 55.271 55.803 0.121 0.000 0.891 247 Q CB 1.454 30.202 28.738 0.017 0.000 1.222 247 Q HN 0.809 nan 8.270 nan 0.000 0.453 248 A N 2.103 124.940 122.820 0.029 0.000 2.407 248 A HA 0.476 4.783 4.320 -0.021 0.000 0.248 248 A C -0.887 176.745 177.584 0.080 0.000 1.082 248 A CA -0.210 51.803 52.037 -0.041 0.000 0.785 248 A CB -0.120 18.845 19.000 -0.057 0.000 1.020 248 A HN 0.747 nan 8.150 nan 0.000 0.489 249 Y N -1.048 119.237 120.300 -0.026 0.000 2.655 249 Y HA 0.732 5.270 4.550 -0.021 0.000 0.336 249 Y C -0.883 174.996 175.900 -0.035 0.000 1.154 249 Y CA -1.538 56.575 58.100 0.022 0.000 1.055 249 Y CB 1.297 39.783 38.460 0.044 0.000 1.295 249 Y HN 0.660 nan 8.280 nan 0.000 0.465 250 N N 0.494 119.399 118.700 0.342 0.000 2.503 250 N HA 0.412 5.139 4.740 -0.021 0.000 0.287 250 N C -2.458 173.398 175.510 0.576 0.000 1.096 250 N CA -0.427 52.784 53.050 0.269 0.000 0.936 250 N CB 1.203 39.823 38.487 0.221 0.000 1.570 250 N HN 0.609 nan 8.380 nan 0.000 0.504 251 W N 2.380 123.825 121.300 0.241 0.000 2.529 251 W HA 0.532 5.179 4.660 -0.021 0.000 0.321 251 W C -0.271 176.339 176.519 0.152 0.000 1.047 251 W CA -0.581 56.877 57.345 0.188 0.000 1.216 251 W CB 1.367 30.921 29.460 0.158 0.000 1.357 251 W HN 0.336 nan 8.180 nan 0.000 0.489 252 Q N 1.836 121.842 119.800 0.344 0.000 2.413 252 Q HA 0.444 4.771 4.340 -0.021 0.000 0.276 252 Q C -1.023 175.044 176.000 0.112 0.000 1.099 252 Q CA -1.110 54.829 55.803 0.228 0.000 0.814 252 Q CB 3.957 32.857 28.738 0.269 0.000 1.379 252 Q HN 0.400 nan 8.270 nan 0.000 0.436 253 K N 1.284 121.716 120.400 0.053 0.000 2.376 253 K HA 0.549 4.857 4.320 -0.021 0.000 0.257 253 K C -1.414 175.115 176.600 -0.119 0.000 0.939 253 K CA -0.428 55.827 56.287 -0.053 0.000 0.809 253 K CB 1.540 34.027 32.500 -0.022 0.000 1.121 253 K HN 0.327 nan 8.250 nan 0.000 0.425 254 V N 2.802 122.494 119.914 -0.369 0.000 2.628 254 V HA 0.459 4.566 4.120 -0.021 0.000 0.306 254 V C -0.676 175.157 176.094 -0.435 0.000 1.045 254 V CA -0.645 61.402 62.300 -0.423 0.000 0.905 254 V CB 2.117 33.496 31.823 -0.739 0.000 0.997 254 V HN 0.862 nan 8.190 nan 0.000 0.436 255 T N 3.461 117.905 114.554 -0.183 0.000 2.864 255 T HA 0.498 4.835 4.350 -0.021 0.000 0.299 255 T C -0.502 174.094 174.700 -0.175 0.000 1.011 255 T CA -0.392 61.597 62.100 -0.185 0.000 0.975 255 T CB 1.389 70.152 68.868 -0.175 0.000 0.962 255 T HN 0.314 nan 8.240 nan 0.000 0.448 256 V N 3.902 123.737 119.914 -0.131 0.000 2.481 256 V HA 0.378 4.486 4.120 -0.021 0.000 0.286 256 V C -0.317 175.668 176.094 -0.182 0.000 1.042 256 V CA -0.766 61.505 62.300 -0.048 0.000 0.928 256 V CB 0.757 32.613 31.823 0.055 0.000 0.986 256 V HN 0.873 nan 8.190 nan 0.000 0.462 257 H N 2.153 121.280 119.070 0.095 0.000 2.481 257 H HA 0.720 5.263 4.556 -0.022 0.000 0.333 257 H C 0.491 175.855 175.328 0.061 0.000 1.066 257 H CA 0.300 56.388 56.048 0.067 0.000 1.209 257 H CB 1.839 31.633 29.762 0.053 0.000 1.445 257 H HN 0.892 nan 8.280 nan 0.000 0.488 258 G N 1.169 110.067 108.800 0.164 0.000 3.247 258 G HA2 0.498 4.446 3.960 -0.021 0.000 0.226 258 G HA3 0.498 4.446 3.960 -0.021 0.000 0.226 258 G C -1.305 173.649 174.900 0.091 0.000 1.220 258 G CA -0.627 44.538 45.100 0.109 0.000 0.875 258 G HN 0.463 nan 8.290 nan 0.000 0.606 259 V N 0.738 120.691 119.914 0.065 0.000 2.444 259 V HA 0.611 4.718 4.120 -0.021 0.000 0.294 259 V C 0.671 176.789 176.094 0.039 0.000 1.022 259 V CA -0.432 61.899 62.300 0.051 0.000 0.850 259 V CB 1.136 32.985 31.823 0.042 0.000 0.992 259 V HN 0.993 nan 8.190 nan 0.000 0.426 260 G N 3.617 112.441 108.800 0.040 0.000 2.367 260 G HA2 0.562 4.509 3.960 -0.021 0.000 0.280 260 G HA3 0.562 4.509 3.960 -0.021 0.000 0.280 260 G C -0.025 174.891 174.900 0.026 0.000 1.175 260 G CA 0.674 45.792 45.100 0.030 0.000 1.001 260 G HN 1.219 nan 8.290 nan 0.000 0.437 261 A N 2.867 125.696 122.820 0.016 0.000 2.587 261 A HA 0.615 4.923 4.320 -0.021 0.000 0.293 261 A C -0.573 177.029 177.584 0.029 0.000 1.087 261 A CA -0.801 51.254 52.037 0.029 0.000 0.692 261 A CB 1.061 20.072 19.000 0.019 0.000 1.291 261 A HN 0.787 nan 8.150 nan 0.000 0.407 262 H N 1.517 120.563 119.070 -0.040 0.000 2.975 262 H HA 0.412 4.963 4.556 -0.008 0.000 0.303 262 H C 0.531 175.813 175.328 -0.077 0.000 1.023 262 H CA 0.881 56.898 56.048 -0.050 0.000 1.473 262 H CB 0.832 30.568 29.762 -0.043 0.000 1.498 262 H HN 0.841 nan 8.280 nan 0.000 0.549 263 A N 3.394 126.044 122.820 -0.283 0.000 2.450 263 A HA 0.414 4.721 4.320 -0.021 0.000 0.255 263 A C 1.448 178.958 177.584 -0.123 0.000 1.096 263 A CA 0.556 52.465 52.037 -0.213 0.000 0.778 263 A CB -0.136 18.719 19.000 -0.241 0.000 1.031 263 A HN 1.091 nan 8.150 nan 0.000 0.494 264 G N 1.414 110.159 108.800 -0.091 0.000 2.420 264 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.221 264 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.221 264 G C 1.282 176.193 174.900 0.019 0.000 1.117 264 G CA 0.986 46.069 45.100 -0.029 0.000 0.657 264 G HN 1.223 nan 8.290 nan 0.000 0.512 265 T N 1.436 116.075 114.554 0.141 0.000 3.088 265 T HA 0.344 4.681 4.350 -0.021 0.000 0.259 265 T C 0.674 175.363 174.700 -0.018 0.000 1.122 265 T CA 1.976 64.091 62.100 0.025 0.000 1.095 265 T CB -0.162 68.657 68.868 -0.081 0.000 0.930 265 T HN 0.479 nan 8.240 nan 0.000 0.508 266 T N 4.569 119.100 114.554 -0.038 0.000 2.791 266 T HA 0.480 4.817 4.350 -0.021 0.000 0.288 266 T C -2.685 171.919 174.700 -0.160 0.000 0.999 266 T CA -1.220 60.837 62.100 -0.073 0.000 0.952 266 T CB 1.918 70.752 68.868 -0.056 0.000 0.938 266 T HN 0.099 nan 8.240 nan 0.000 0.444 267 P HA 0.239 nan 4.420 nan 0.000 0.278 267 P C 0.259 177.491 177.300 -0.114 0.000 1.258 267 P CA -0.776 62.220 63.100 -0.173 0.000 0.811 267 P CB 1.156 32.831 31.700 -0.041 0.000 1.063 268 W N 0.586 121.892 121.300 0.009 0.000 2.304 268 W HA -0.170 4.482 4.660 -0.013 0.000 0.315 268 W C 2.720 179.244 176.519 0.009 0.000 1.233 268 W CA 1.246 58.595 57.345 0.007 0.000 1.261 268 W CB -0.945 28.518 29.460 0.004 0.000 1.150 268 W HN 0.407 nan 8.180 nan 0.000 0.494 269 R N 0.469 121.119 120.500 0.249 0.000 2.226 269 R HA -0.168 4.159 4.340 -0.021 0.000 0.246 269 R C 0.964 177.323 176.300 0.099 0.000 1.161 269 R CA 1.253 57.440 56.100 0.144 0.000 0.997 269 R CB -0.465 29.898 30.300 0.104 0.000 0.870 269 R HN 0.286 nan 8.270 nan 0.000 0.465 270 L N 0.311 121.582 121.223 0.080 0.000 3.202 270 L HA 0.307 4.634 4.340 -0.021 0.000 0.278 270 L C -0.189 176.709 176.870 0.045 0.000 1.268 270 L CA -0.265 54.606 54.840 0.051 0.000 1.034 270 L CB 0.674 42.750 42.059 0.029 0.000 1.407 270 L HN -0.057 nan 8.230 nan 0.000 0.581 271 R N 0.785 121.328 120.500 0.071 0.000 2.532 271 R HA 0.464 4.791 4.340 -0.021 0.000 0.295 271 R C -0.325 176.022 176.300 0.078 0.000 0.968 271 R CA -0.594 55.542 56.100 0.061 0.000 0.916 271 R CB 1.657 32.001 30.300 0.073 0.000 1.124 271 R HN -0.021 nan 8.270 nan 0.000 0.463 272 K N 2.140 122.577 120.400 0.062 0.000 2.562 272 K HA 0.114 4.421 4.320 -0.021 0.000 0.206 272 K C -1.122 175.516 176.600 0.064 0.000 1.033 272 K CA -0.447 55.881 56.287 0.069 0.000 1.029 272 K CB 0.959 33.498 32.500 0.066 0.000 1.393 272 K HN 0.394 nan 8.250 nan 0.000 0.539 273 D N 1.736 122.181 120.400 0.074 0.000 2.365 273 D HA 0.164 4.791 4.640 -0.021 0.000 0.237 273 D C 0.876 177.203 176.300 0.045 0.000 1.190 273 D CA -0.061 53.974 54.000 0.058 0.000 0.867 273 D CB 1.441 42.286 40.800 0.075 0.000 1.050 273 D HN 0.529 nan 8.370 nan 0.000 0.491 274 A N 4.318 127.160 122.820 0.036 0.000 1.898 274 A HA -0.167 4.140 4.320 -0.021 0.000 0.216 274 A C 1.885 179.472 177.584 0.004 0.000 1.181 274 A CA 0.699 52.753 52.037 0.029 0.000 0.620 274 A CB -0.317 18.702 19.000 0.032 0.000 0.819 274 A HN 0.561 nan 8.150 nan 0.000 0.442 275 L N -0.737 120.481 121.223 -0.007 0.000 2.056 275 L HA -0.085 4.242 4.340 -0.021 0.000 0.207 275 L C 2.248 179.087 176.870 -0.052 0.000 1.078 275 L CA 1.681 56.499 54.840 -0.037 0.000 0.749 275 L CB -0.902 41.133 42.059 -0.040 0.000 0.901 275 L HN 0.381 nan 8.230 nan 0.000 0.433 276 L N -1.084 120.129 121.223 -0.016 0.000 1.990 276 L HA -0.264 4.063 4.340 -0.021 0.000 0.213 276 L C 2.457 179.303 176.870 -0.041 0.000 1.072 276 L CA 1.967 56.801 54.840 -0.009 0.000 0.755 276 L CB -0.734 41.352 42.059 0.046 0.000 0.889 276 L HN 0.232 nan 8.230 nan 0.000 0.432 277 M N -0.746 118.837 119.600 -0.030 0.000 2.163 277 M HA -0.267 4.200 4.480 -0.021 0.000 0.258 277 M C 2.456 178.677 176.300 -0.132 0.000 1.071 277 M CA 2.267 57.535 55.300 -0.054 0.000 1.093 277 M CB -1.471 31.117 32.600 -0.021 0.000 1.285 277 M HN 0.362 nan 8.290 nan 0.000 0.420 278 S N 0.346 115.953 115.700 -0.154 0.000 2.372 278 S HA -0.165 4.292 4.470 -0.021 0.000 0.227 278 S C 2.063 176.399 174.600 -0.441 0.000 1.044 278 S CA 1.862 59.848 58.200 -0.357 0.000 1.050 278 S CB -0.371 62.631 63.200 -0.329 0.000 0.901 278 S HN 0.498 nan 8.310 nan 0.000 0.447 279 S N 1.136 116.677 115.700 -0.265 0.000 2.368 279 S HA -0.082 4.376 4.470 -0.021 0.000 0.225 279 S C 1.861 176.365 174.600 -0.160 0.000 1.030 279 S CA 1.009 59.085 58.200 -0.206 0.000 0.999 279 S CB -0.226 62.900 63.200 -0.125 0.000 0.844 279 S HN 0.466 nan 8.310 nan 0.000 0.459 280 K N 0.683 121.007 120.400 -0.126 0.000 2.063 280 K HA -0.049 4.258 4.320 -0.021 0.000 0.208 280 K C 2.186 178.738 176.600 -0.079 0.000 1.048 280 K CA 1.276 57.514 56.287 -0.081 0.000 0.928 280 K CB -0.302 32.163 32.500 -0.059 0.000 0.713 280 K HN 0.385 nan 8.250 nan 0.000 0.442 281 M N 0.385 119.892 119.600 -0.156 0.000 2.099 281 M HA -0.155 4.313 4.480 -0.021 0.000 0.262 281 M C 2.251 178.515 176.300 -0.060 0.000 1.067 281 M CA 1.532 56.739 55.300 -0.155 0.000 1.124 281 M CB -0.354 31.955 32.600 -0.484 0.000 1.353 281 M HN 0.081 nan 8.290 nan 0.000 0.410 282 I N -0.411 120.047 120.570 -0.186 0.000 2.194 282 I HA -0.299 3.858 4.170 -0.021 0.000 0.246 282 I C 2.305 178.444 176.117 0.036 0.000 1.093 282 I CA 1.201 62.485 61.300 -0.026 0.000 1.355 282 I CB -0.321 37.608 38.000 -0.118 0.000 1.046 282 I HN 0.081 nan 8.210 nan 0.000 0.413 283 V N 0.736 120.644 119.914 -0.010 0.000 2.307 283 V HA -0.299 3.809 4.120 -0.021 0.000 0.245 283 V C 2.677 178.771 176.094 0.001 0.000 1.045 283 V CA 1.999 64.303 62.300 0.008 0.000 1.024 283 V CB -0.950 30.867 31.823 -0.009 0.000 0.651 283 V HN 0.510 nan 8.190 nan 0.000 0.449 284 A N -0.037 122.788 122.820 0.009 0.000 1.908 284 A HA -0.200 4.107 4.320 -0.021 0.000 0.218 284 A C 2.401 179.975 177.584 -0.016 0.000 1.181 284 A CA 2.392 54.444 52.037 0.026 0.000 0.627 284 A CB -0.832 18.220 19.000 0.087 0.000 0.818 284 A HN 0.599 nan 8.150 nan 0.000 0.445 285 A N -0.265 122.504 122.820 -0.086 0.000 1.898 285 A HA -0.071 4.236 4.320 -0.021 0.000 0.216 285 A C 2.527 179.822 177.584 -0.481 0.000 1.181 285 A CA 2.254 54.087 52.037 -0.340 0.000 0.620 285 A CB -0.986 17.590 19.000 -0.707 0.000 0.819 285 A HN 0.959 nan 8.150 nan 0.000 0.442 286 S N -0.061 115.443 115.700 -0.326 0.000 2.370 286 S HA -0.239 4.218 4.470 -0.021 0.000 0.226 286 S C 1.766 176.415 174.600 0.081 0.000 1.033 286 S CA 1.756 60.001 58.200 0.075 0.000 1.011 286 S CB -0.482 62.842 63.200 0.207 0.000 0.852 286 S HN 0.645 nan 8.310 nan 0.000 0.457 287 E N 0.438 120.662 120.200 0.039 0.000 2.106 287 E HA -0.023 4.314 4.350 -0.021 0.000 0.192 287 E C 2.051 178.694 176.600 0.072 0.000 0.984 287 E CA 1.336 57.766 56.400 0.050 0.000 0.806 287 E CB -0.273 29.444 29.700 0.028 0.000 0.750 287 E HN 0.620 nan 8.360 nan 0.000 0.458 288 I N 1.081 121.695 120.570 0.073 0.000 2.179 288 I HA -0.271 3.886 4.170 -0.021 0.000 0.242 288 I C 2.532 178.795 176.117 0.243 0.000 1.088 288 I CA 0.996 62.376 61.300 0.134 0.000 1.357 288 I CB -0.280 37.743 38.000 0.038 0.000 1.051 288 I HN 0.076 nan 8.210 nan 0.000 0.409 289 A N -0.082 122.883 122.820 0.241 0.000 1.940 289 A HA -0.284 4.023 4.320 -0.021 0.000 0.219 289 A C 2.264 179.997 177.584 0.247 0.000 1.176 289 A CA 1.752 53.977 52.037 0.313 0.000 0.631 289 A CB -0.603 18.634 19.000 0.394 0.000 0.814 289 A HN 0.496 nan 8.150 nan 0.000 0.446 290 Q N -1.112 118.793 119.800 0.175 0.000 2.083 290 Q HA -0.086 4.241 4.340 -0.021 0.000 0.198 290 Q C 2.401 178.448 176.000 0.078 0.000 0.969 290 Q CA 0.901 56.774 55.803 0.117 0.000 0.838 290 Q CB -0.130 28.657 28.738 0.082 0.000 0.900 290 Q HN 0.583 nan 8.270 nan 0.000 0.436 291 R N -0.033 120.496 120.500 0.049 0.000 2.103 291 R HA -0.139 4.188 4.340 -0.021 0.000 0.242 291 R C 1.410 177.609 176.300 -0.168 0.000 1.142 291 R CA 1.191 57.233 56.100 -0.096 0.000 0.960 291 R CB -0.187 29.995 30.300 -0.196 0.000 0.858 291 R HN 0.468 nan 8.270 nan 0.000 0.439 292 H N -0.339 118.756 119.070 0.041 0.000 2.517 292 H HA 0.122 4.665 4.556 -0.021 0.000 0.282 292 H C 0.345 175.772 175.328 0.164 0.000 1.023 292 H CA -0.215 55.861 56.048 0.047 0.000 1.169 292 H CB 0.116 29.862 29.762 -0.028 0.000 1.454 292 H HN 0.245 nan 8.280 nan 0.000 0.556 293 N N 1.012 119.836 118.700 0.207 0.000 2.681 293 N HA -0.132 4.595 4.740 -0.021 0.000 0.250 293 N C 0.816 176.416 175.510 0.150 0.000 1.133 293 N CA 0.744 53.887 53.050 0.155 0.000 0.732 293 N CB -0.658 37.881 38.487 0.086 0.000 1.107 293 N HN 0.526 nan 8.380 nan 0.000 0.559 294 G N -0.296 108.706 108.800 0.337 0.000 2.510 294 G HA2 0.639 4.586 3.960 -0.021 0.000 0.280 294 G HA3 0.639 4.586 3.960 -0.021 0.000 0.280 294 G C 0.013 175.047 174.900 0.223 0.000 1.386 294 G CA -0.479 44.830 45.100 0.348 0.000 1.047 294 G HN 0.140 nan 8.290 nan 0.000 0.527 295 L N -0.893 120.475 121.223 0.241 0.000 2.370 295 L HA 0.624 4.952 4.340 -0.021 0.000 0.266 295 L C -1.272 175.754 176.870 0.261 0.000 1.002 295 L CA -0.746 54.210 54.840 0.194 0.000 0.818 295 L CB 2.441 44.561 42.059 0.101 0.000 1.325 295 L HN 0.500 nan 8.230 nan 0.000 0.418 296 F N 0.818 120.760 119.950 -0.013 0.000 2.569 296 F HA 0.745 5.259 4.527 -0.022 0.000 0.312 296 F C -1.018 174.678 175.800 -0.174 0.000 1.109 296 F CA -0.137 57.732 58.000 -0.219 0.000 0.919 296 F CB 2.253 41.070 39.000 -0.304 0.000 1.211 296 F HN 0.359 nan 8.300 nan 0.000 0.446 297 T N 4.465 118.261 114.554 -1.263 0.000 2.952 297 T HA 0.368 4.705 4.350 -0.021 0.000 0.305 297 T C -1.738 172.312 174.700 -1.083 0.000 1.064 297 T CA -0.614 60.905 62.100 -0.967 0.000 1.008 297 T CB 1.219 69.797 68.868 -0.482 0.000 1.078 297 T HN 0.790 nan 8.240 nan 0.000 0.459 298 C N 2.446 121.306 119.300 -0.733 0.000 2.301 298 C HA 0.772 5.219 4.460 -0.021 0.000 0.323 298 C C 1.480 176.327 174.990 -0.238 0.000 1.265 298 C CA -0.049 58.747 59.018 -0.370 0.000 1.503 298 C CB -0.791 26.854 27.740 -0.158 0.000 2.195 298 C HN 1.152 nan 8.230 nan 0.000 0.477 299 G N 4.660 113.333 108.800 -0.212 0.000 2.939 299 G HA2 0.313 4.260 3.960 -0.021 0.000 0.216 299 G HA3 0.313 4.260 3.960 -0.021 0.000 0.216 299 G C 0.158 174.987 174.900 -0.119 0.000 1.125 299 G CA 0.184 45.177 45.100 -0.178 0.000 0.766 299 G HN 0.669 nan 8.290 nan 0.000 0.541 300 I N 0.760 121.281 120.570 -0.081 0.000 2.534 300 I HA 0.539 4.696 4.170 -0.021 0.000 0.288 300 I C -1.466 174.671 176.117 0.033 0.000 1.077 300 I CA -0.714 60.563 61.300 -0.038 0.000 1.051 300 I CB 2.574 40.538 38.000 -0.060 0.000 1.234 300 I HN -0.088 nan 8.210 nan 0.000 0.425 301 I N 5.298 125.890 120.570 0.038 0.000 2.752 301 I HA 0.445 4.602 4.170 -0.021 0.000 0.295 301 I C -2.021 174.137 176.117 0.069 0.000 1.219 301 I CA -0.215 61.133 61.300 0.081 0.000 1.030 301 I CB 2.702 40.727 38.000 0.042 0.000 1.259 301 I HN 0.556 nan 8.210 nan 0.000 0.423 302 D N 6.479 126.932 120.400 0.088 0.000 2.890 302 D HA 0.565 5.193 4.640 -0.021 0.000 0.233 302 D C -0.824 175.534 176.300 0.096 0.000 1.306 302 D CA -0.185 53.872 54.000 0.095 0.000 0.929 302 D CB 2.056 42.898 40.800 0.071 0.000 1.512 302 D HN 0.606 nan 8.370 nan 0.000 0.568 303 A N 2.473 125.360 122.820 0.112 0.000 2.304 303 A HA 0.720 5.027 4.320 -0.021 0.000 0.301 303 A C -0.192 177.461 177.584 0.114 0.000 1.132 303 A CA -0.430 51.652 52.037 0.075 0.000 0.819 303 A CB 0.692 19.696 19.000 0.007 0.000 1.094 303 A HN 0.444 nan 8.150 nan 0.000 0.492 304 K N 1.945 122.391 120.400 0.076 0.000 2.422 304 K HA 0.527 4.834 4.320 -0.021 0.000 0.251 304 K C -2.928 173.705 176.600 0.055 0.000 0.933 304 K CA -1.778 54.559 56.287 0.082 0.000 0.798 304 K CB 2.280 34.822 32.500 0.072 0.000 1.238 304 K HN 0.410 nan 8.250 nan 0.000 0.428 305 P HA -0.001 nan 4.420 nan 0.000 0.274 305 P C -1.338 176.025 177.300 0.105 0.000 1.246 305 P CA -0.260 62.888 63.100 0.080 0.000 0.795 305 P CB 0.326 32.060 31.700 0.057 0.000 1.006 306 Y N 1.200 121.497 120.300 -0.006 0.000 2.595 306 Y HA 0.476 5.014 4.550 -0.021 0.000 0.347 306 Y C -0.252 175.638 175.900 -0.017 0.000 1.025 306 Y CA 0.471 58.564 58.100 -0.011 0.000 1.295 306 Y CB 0.143 38.597 38.460 -0.009 0.000 1.147 306 Y HN 0.224 nan 8.280 nan 0.000 0.515 307 S N 3.876 119.493 115.700 -0.138 0.000 2.582 307 S HA 0.213 4.670 4.470 -0.021 0.000 0.287 307 S C 0.217 174.727 174.600 -0.151 0.000 1.146 307 S CA -0.697 57.449 58.200 -0.091 0.000 0.941 307 S CB 0.592 63.774 63.200 -0.029 0.000 1.115 307 S HN 0.479 nan 8.310 nan 0.000 0.458 308 V N 4.419 124.250 119.914 -0.139 0.000 2.392 308 V HA -0.182 3.925 4.120 -0.021 0.000 0.249 308 V C 1.598 177.603 176.094 -0.149 0.000 1.059 308 V CA 2.427 64.641 62.300 -0.143 0.000 1.051 308 V CB -1.054 30.706 31.823 -0.104 0.000 0.658 308 V HN 0.931 nan 8.190 nan 0.000 0.455 309 N N -1.034 117.567 118.700 -0.165 0.000 2.234 309 N HA 0.282 5.009 4.740 -0.021 0.000 0.227 309 N C -0.039 175.278 175.510 -0.322 0.000 1.151 309 N CA -0.235 52.665 53.050 -0.250 0.000 0.865 309 N CB 0.295 38.621 38.487 -0.268 0.000 1.066 309 N HN 0.411 nan 8.380 nan 0.000 0.515 310 I N 1.567 122.016 120.570 -0.200 0.000 2.433 310 I HA 0.330 4.487 4.170 -0.021 0.000 0.292 310 I C 0.015 176.067 176.117 -0.109 0.000 1.001 310 I CA -1.096 60.115 61.300 -0.148 0.000 1.119 310 I CB 2.212 40.165 38.000 -0.078 0.000 1.289 310 I HN 0.068 nan 8.210 nan 0.000 0.438 311 I N 7.833 128.350 120.570 -0.089 0.000 2.683 311 I HA 0.039 4.197 4.170 -0.021 0.000 0.286 311 I C -2.063 174.035 176.117 -0.032 0.000 1.175 311 I CA -1.275 59.989 61.300 -0.060 0.000 1.429 311 I CB 0.129 38.101 38.000 -0.046 0.000 1.371 311 I HN 0.202 nan 8.210 nan 0.000 0.569 312 P HA 0.064 nan 4.420 nan 0.000 0.270 312 P C 0.677 177.987 177.300 0.017 0.000 1.242 312 P CA 0.049 63.146 63.100 -0.006 0.000 0.768 312 P CB 0.847 32.540 31.700 -0.012 0.000 0.820 313 G N 2.687 111.506 108.800 0.032 0.000 2.838 313 G HA2 -0.027 3.920 3.960 -0.021 0.000 0.210 313 G HA3 -0.027 3.920 3.960 -0.021 0.000 0.210 313 G C 0.166 175.110 174.900 0.074 0.000 1.153 313 G CA 0.204 45.338 45.100 0.055 0.000 0.778 313 G HN 0.515 nan 8.290 nan 0.000 0.539 314 E N 0.024 120.256 120.200 0.053 0.000 2.274 314 E HA 0.487 4.824 4.350 -0.021 0.000 0.269 314 E C -1.775 174.833 176.600 0.014 0.000 0.891 314 E CA -0.445 55.968 56.400 0.023 0.000 0.784 314 E CB 2.590 32.319 29.700 0.048 0.000 1.225 314 E HN -0.102 nan 8.360 nan 0.000 0.412 315 V N 2.828 122.742 119.914 0.000 0.000 2.588 315 V HA 0.452 4.559 4.120 -0.021 0.000 0.304 315 V C -0.563 175.567 176.094 0.060 0.000 1.042 315 V CA -0.669 61.662 62.300 0.053 0.000 0.877 315 V CB 2.096 33.968 31.823 0.083 0.000 0.996 315 V HN 0.664 nan 8.190 nan 0.000 0.425 316 S N 5.151 120.895 115.700 0.072 0.000 2.472 316 S HA 0.888 5.345 4.470 -0.021 0.000 0.303 316 S C -0.754 173.930 174.600 0.141 0.000 1.099 316 S CA -0.518 57.699 58.200 0.029 0.000 1.077 316 S CB 1.230 64.421 63.200 -0.016 0.000 1.031 316 S HN 0.670 nan 8.310 nan 0.000 0.487 317 F N -0.860 119.071 119.950 -0.031 0.000 2.645 317 F HA 0.821 5.335 4.527 -0.022 0.000 0.310 317 F C -0.254 175.539 175.800 -0.011 0.000 1.102 317 F CA -1.073 56.908 58.000 -0.031 0.000 0.952 317 F CB 0.884 39.861 39.000 -0.038 0.000 1.326 317 F HN 0.492 nan 8.300 nan 0.000 0.456 318 T N 0.451 115.069 114.554 0.106 0.000 2.929 318 T HA 0.796 5.134 4.350 -0.021 0.000 0.284 318 T C -0.909 173.857 174.700 0.110 0.000 1.014 318 T CA -0.800 61.306 62.100 0.010 0.000 1.051 318 T CB 1.664 70.478 68.868 -0.090 0.000 1.028 318 T HN 0.775 nan 8.240 nan 0.000 0.485 319 L N 1.833 123.124 121.223 0.113 0.000 2.385 319 L HA 0.546 4.873 4.340 -0.021 0.000 0.273 319 L C -0.903 176.025 176.870 0.096 0.000 0.990 319 L CA -0.868 54.099 54.840 0.212 0.000 0.821 319 L CB 2.006 44.351 42.059 0.475 0.000 1.279 319 L HN 0.740 nan 8.230 nan 0.000 0.412 320 D N 3.293 123.617 120.400 -0.126 0.000 2.375 320 D HA 0.336 4.964 4.640 -0.021 0.000 0.259 320 D C -1.143 175.183 176.300 0.043 0.000 1.235 320 D CA -0.214 53.800 54.000 0.022 0.000 0.924 320 D CB 0.645 41.309 40.800 -0.227 0.000 1.143 320 D HN 0.078 nan 8.370 nan 0.000 0.529 321 F N 1.472 121.647 119.950 0.376 0.000 2.399 321 F HA 0.702 5.216 4.527 -0.021 0.000 0.334 321 F C 0.897 176.872 175.800 0.291 0.000 1.097 321 F CA -0.456 57.740 58.000 0.326 0.000 1.076 321 F CB 1.863 41.017 39.000 0.256 0.000 1.162 321 F HN 0.288 nan 8.300 nan 0.000 0.495 322 A N 2.453 125.530 122.820 0.429 0.000 2.539 322 A HA 0.744 5.052 4.320 -0.021 0.000 0.296 322 A C -1.581 176.169 177.584 0.277 0.000 1.073 322 A CA -0.433 51.799 52.037 0.325 0.000 0.700 322 A CB 1.732 20.880 19.000 0.248 0.000 1.296 322 A HN 0.833 nan 8.150 nan 0.000 0.405 323 H N 0.757 119.865 119.070 0.062 0.000 3.094 323 H HA 0.262 4.805 4.556 -0.021 0.000 0.346 323 H C -2.570 172.649 175.328 -0.182 0.000 1.238 323 H CA -0.945 55.071 56.048 -0.054 0.000 1.209 323 H CB 2.612 32.342 29.762 -0.053 0.000 1.911 323 H HN 0.325 nan 8.280 nan 0.000 0.540 324 P HA -0.119 nan 4.420 nan 0.000 0.218 324 P C 0.209 177.289 177.300 -0.367 0.000 1.148 324 P CA 1.106 63.741 63.100 -0.776 0.000 0.822 324 P CB 0.311 31.166 31.700 -1.409 0.000 0.784 325 S N -0.517 115.205 115.700 0.037 0.000 2.438 325 S HA 0.179 4.636 4.470 -0.021 0.000 0.316 325 S C 0.897 175.472 174.600 -0.041 0.000 1.084 325 S CA -0.736 57.462 58.200 -0.004 0.000 1.107 325 S CB 0.196 63.403 63.200 0.012 0.000 0.981 325 S HN -0.141 nan 8.310 nan 0.000 0.466 326 D N 3.608 123.972 120.400 -0.060 0.000 2.158 326 D HA -0.139 4.488 4.640 -0.021 0.000 0.197 326 D C 1.089 177.324 176.300 -0.108 0.000 0.995 326 D CA 1.328 55.280 54.000 -0.080 0.000 0.846 326 D CB 0.064 40.821 40.800 -0.073 0.000 0.941 326 D HN 0.670 nan 8.370 nan 0.000 0.456 327 D N 0.007 120.344 120.400 -0.105 0.000 2.117 327 D HA -0.088 4.540 4.640 -0.021 0.000 0.198 327 D C 2.273 178.466 176.300 -0.178 0.000 0.982 327 D CA 0.492 54.422 54.000 -0.118 0.000 0.828 327 D CB 0.153 40.901 40.800 -0.087 0.000 0.967 327 D HN 0.075 nan 8.370 nan 0.000 0.464 328 V N 1.227 120.989 119.914 -0.253 0.000 2.379 328 V HA -0.174 3.933 4.120 -0.021 0.000 0.245 328 V C 2.480 178.311 176.094 -0.439 0.000 1.044 328 V CA 0.662 62.720 62.300 -0.404 0.000 1.036 328 V CB -0.332 31.104 31.823 -0.644 0.000 0.664 328 V HN 0.120 nan 8.190 nan 0.000 0.453 329 L N 1.298 122.308 121.223 -0.354 0.000 2.021 329 L HA -0.217 4.110 4.340 -0.021 0.000 0.215 329 L C 2.516 179.233 176.870 -0.255 0.000 1.074 329 L CA 2.512 57.215 54.840 -0.228 0.000 0.760 329 L CB -1.089 40.919 42.059 -0.085 0.000 0.889 329 L HN 0.261 nan 8.230 nan 0.000 0.433 330 A N -1.772 120.920 122.820 -0.213 0.000 1.892 330 A HA -0.278 4.029 4.320 -0.021 0.000 0.218 330 A C 2.261 179.698 177.584 -0.246 0.000 1.188 330 A CA 2.673 54.592 52.037 -0.197 0.000 0.631 330 A CB -1.313 17.598 19.000 -0.149 0.000 0.822 330 A HN 0.557 nan 8.150 nan 0.000 0.447 331 T N -0.454 113.934 114.554 -0.277 0.000 2.821 331 T HA -0.120 4.217 4.350 -0.021 0.000 0.267 331 T C 1.934 176.363 174.700 -0.452 0.000 1.046 331 T CA 1.661 63.578 62.100 -0.305 0.000 1.139 331 T CB -0.268 68.440 68.868 -0.267 0.000 0.871 331 T HN 0.426 nan 8.240 nan 0.000 0.454 332 M N 0.309 119.563 119.600 -0.577 0.000 2.086 332 M HA -0.011 4.457 4.480 -0.021 0.000 0.261 332 M C 2.128 178.032 176.300 -0.660 0.000 1.067 332 M CA 1.598 56.488 55.300 -0.682 0.000 1.116 332 M CB -0.433 31.809 32.600 -0.597 0.000 1.348 332 M HN 0.166 nan 8.290 nan 0.000 0.407 333 L N -0.413 120.454 121.223 -0.594 0.000 2.083 333 L HA -0.244 4.083 4.340 -0.021 0.000 0.209 333 L C 2.471 179.112 176.870 -0.382 0.000 1.083 333 L CA 1.390 55.905 54.840 -0.541 0.000 0.752 333 L CB -0.494 41.355 42.059 -0.348 0.000 0.899 333 L HN 0.241 nan 8.230 nan 0.000 0.433 334 K N -0.167 120.053 120.400 -0.301 0.000 2.032 334 K HA -0.230 4.077 4.320 -0.021 0.000 0.209 334 K C 2.062 178.525 176.600 -0.228 0.000 1.048 334 K CA 1.700 57.857 56.287 -0.216 0.000 0.927 334 K CB -0.014 32.379 32.500 -0.178 0.000 0.712 334 K HN 0.329 nan 8.250 nan 0.000 0.441 335 E N -0.322 119.715 120.200 -0.271 0.000 2.106 335 E HA -0.162 4.175 4.350 -0.021 0.000 0.192 335 E C 1.890 178.311 176.600 -0.299 0.000 0.984 335 E CA 0.804 57.065 56.400 -0.232 0.000 0.806 335 E CB -0.022 29.556 29.700 -0.204 0.000 0.750 335 E HN 0.348 nan 8.360 nan 0.000 0.458 336 A N 1.545 124.099 122.820 -0.444 0.000 1.873 336 A HA -0.230 4.077 4.320 -0.021 0.000 0.218 336 A C 2.402 179.488 177.584 -0.830 0.000 1.193 336 A CA 2.041 53.675 52.037 -0.671 0.000 0.629 336 A CB -0.864 17.703 19.000 -0.722 0.000 0.826 336 A HN 0.332 nan 8.150 nan 0.000 0.447 337 A N -0.287 122.231 122.820 -0.504 0.000 1.883 337 A HA 0.111 4.418 4.320 -0.021 0.000 0.217 337 A C 2.540 180.060 177.584 -0.107 0.000 1.186 337 A CA 2.415 54.304 52.037 -0.246 0.000 0.624 337 A CB -1.150 17.799 19.000 -0.086 0.000 0.822 337 A HN 1.209 nan 8.150 nan 0.000 0.444 338 A N -0.560 122.188 122.820 -0.119 0.000 1.940 338 A HA -0.165 4.142 4.320 -0.021 0.000 0.219 338 A C 1.981 179.555 177.584 -0.016 0.000 1.176 338 A CA 2.237 54.247 52.037 -0.045 0.000 0.631 338 A CB -0.419 18.546 19.000 -0.059 0.000 0.814 338 A HN 0.563 nan 8.150 nan 0.000 0.446 339 E N -0.733 119.421 120.200 -0.077 0.000 2.112 339 E HA -0.071 4.266 4.350 -0.021 0.000 0.190 339 E C 1.550 178.244 176.600 0.156 0.000 0.979 339 E CA 0.943 57.345 56.400 0.003 0.000 0.814 339 E CB -0.398 29.280 29.700 -0.037 0.000 0.762 339 E HN 0.481 nan 8.360 nan 0.000 0.460 340 F N 1.608 121.539 119.950 -0.033 0.000 2.134 340 F HA -0.134 4.381 4.527 -0.020 0.000 0.299 340 F C 1.922 177.755 175.800 0.055 0.000 1.097 340 F CA 1.277 59.214 58.000 -0.105 0.000 1.264 340 F CB -1.011 37.755 39.000 -0.390 0.000 1.001 340 F HN 0.132 nan 8.300 nan 0.000 0.479 341 D N -0.423 120.189 120.400 0.354 0.000 2.264 341 D HA -0.139 4.488 4.640 -0.021 0.000 0.208 341 D C 2.430 178.839 176.300 0.183 0.000 0.966 341 D CA 0.632 54.813 54.000 0.302 0.000 0.864 341 D CB -0.217 40.712 40.800 0.214 0.000 0.933 341 D HN 0.270 nan 8.370 nan 0.000 0.499 342 R N 0.301 120.884 120.500 0.140 0.000 2.100 342 R HA 0.063 4.390 4.340 -0.021 0.000 0.220 342 R C 2.357 178.712 176.300 0.092 0.000 1.091 342 R CA 0.203 56.359 56.100 0.093 0.000 0.986 342 R CB -0.115 30.224 30.300 0.064 0.000 0.888 342 R HN 0.135 nan 8.270 nan 0.000 0.444 343 L N 0.545 121.832 121.223 0.107 0.000 2.156 343 L HA -0.108 4.220 4.340 -0.021 0.000 0.208 343 L C 2.296 179.212 176.870 0.077 0.000 1.095 343 L CA 0.517 55.404 54.840 0.078 0.000 0.770 343 L CB -0.132 41.970 42.059 0.071 0.000 0.914 343 L HN 0.201 nan 8.230 nan 0.000 0.439 344 I N -0.357 120.283 120.570 0.117 0.000 2.614 344 I HA -0.227 3.930 4.170 -0.021 0.000 0.258 344 I C 2.131 178.315 176.117 0.111 0.000 1.189 344 I CA 1.389 62.769 61.300 0.135 0.000 1.462 344 I CB -0.185 37.969 38.000 0.257 0.000 1.092 344 I HN 0.067 nan 8.210 nan 0.000 0.442 345 K N 0.290 120.749 120.400 0.097 0.000 2.356 345 K HA 0.241 4.548 4.320 -0.021 0.000 0.195 345 K C 0.639 177.272 176.600 0.055 0.000 1.037 345 K CA 0.328 56.659 56.287 0.073 0.000 1.014 345 K CB 0.073 32.614 32.500 0.067 0.000 0.815 345 K HN 0.298 nan 8.250 nan 0.000 0.507 346 I N 2.695 123.295 120.570 0.049 0.000 2.311 346 I HA 0.024 4.181 4.170 -0.021 0.000 0.297 346 I C -0.491 175.645 176.117 0.032 0.000 1.131 346 I CA -0.233 61.087 61.300 0.033 0.000 1.289 346 I CB -0.446 37.568 38.000 0.023 0.000 1.446 346 I HN 0.047 nan 8.210 nan 0.000 0.524 347 N N 3.935 122.656 118.700 0.035 0.000 2.999 347 N HA 0.059 4.786 4.740 -0.021 0.000 0.244 347 N C 0.152 175.690 175.510 0.046 0.000 1.106 347 N CA -0.351 52.724 53.050 0.042 0.000 1.018 347 N CB 1.167 39.688 38.487 0.057 0.000 1.600 347 N HN 0.242 nan 8.380 nan 0.000 0.621 348 D N 2.251 122.679 120.400 0.046 0.000 2.133 348 D HA -0.122 4.505 4.640 -0.021 0.000 0.192 348 D C 1.580 177.915 176.300 0.058 0.000 1.001 348 D CA 1.962 55.992 54.000 0.050 0.000 0.844 348 D CB -0.140 40.697 40.800 0.060 0.000 0.944 348 D HN 0.738 nan 8.370 nan 0.000 0.447 349 G N -0.693 108.150 108.800 0.073 0.000 2.848 349 G HA2 0.327 4.274 3.960 -0.021 0.000 0.208 349 G HA3 0.327 4.274 3.960 -0.021 0.000 0.208 349 G C 0.668 175.601 174.900 0.055 0.000 1.152 349 G CA 0.691 45.832 45.100 0.067 0.000 0.789 349 G HN 0.610 nan 8.290 nan 0.000 0.531 350 G N -1.882 106.949 108.800 0.053 0.000 2.375 350 G HA2 0.485 4.432 3.960 -0.021 0.000 0.663 350 G HA3 0.485 4.432 3.960 -0.021 0.000 0.663 350 G C -0.275 174.658 174.900 0.055 0.000 1.391 350 G CA -0.367 44.762 45.100 0.048 0.000 0.949 350 G HN 1.117 nan 8.290 nan 0.000 0.646 351 A N 0.355 123.207 122.820 0.053 0.000 2.524 351 A HA 0.606 4.914 4.320 -0.021 0.000 0.250 351 A C 0.808 178.437 177.584 0.074 0.000 1.078 351 A CA 0.410 52.485 52.037 0.064 0.000 0.761 351 A CB 0.090 19.126 19.000 0.059 0.000 1.012 351 A HN 1.271 nan 8.150 nan 0.000 0.500 352 L N 1.961 123.239 121.223 0.091 0.000 2.505 352 L HA 0.513 4.840 4.340 -0.021 0.000 0.226 352 L C 1.153 178.102 176.870 0.132 0.000 1.211 352 L CA 0.774 55.681 54.840 0.111 0.000 0.828 352 L CB 0.663 42.792 42.059 0.116 0.000 1.331 352 L HN 0.900 nan 8.230 nan 0.000 0.513 353 S N -1.661 114.140 115.700 0.169 0.000 2.661 353 S HA 0.799 5.256 4.470 -0.021 0.000 0.285 353 S C -1.307 173.459 174.600 0.277 0.000 1.138 353 S CA -0.733 57.576 58.200 0.181 0.000 0.855 353 S CB 1.818 65.075 63.200 0.094 0.000 1.136 353 S HN 0.535 nan 8.310 nan 0.000 0.484 354 Y N -1.164 119.205 120.300 0.115 0.000 2.534 354 Y HA 0.836 5.373 4.550 -0.022 0.000 0.345 354 Y C -1.153 174.800 175.900 0.088 0.000 1.031 354 Y CA -0.935 57.211 58.100 0.078 0.000 1.022 354 Y CB 1.279 39.749 38.460 0.016 0.000 1.292 354 Y HN 0.650 nan 8.280 nan 0.000 0.459 355 E N 1.594 121.856 120.200 0.104 0.000 2.263 355 E HA 0.522 4.859 4.350 -0.021 0.000 0.264 355 E C -1.389 175.302 176.600 0.151 0.000 0.923 355 E CA -1.005 55.408 56.400 0.022 0.000 0.802 355 E CB 2.290 32.028 29.700 0.063 0.000 1.228 355 E HN 0.579 nan 8.360 nan 0.000 0.417 356 S N 0.997 116.768 115.700 0.118 0.000 2.614 356 S HA 0.367 4.824 4.470 -0.021 0.000 0.288 356 S C -1.227 173.432 174.600 0.098 0.000 1.137 356 S CA -0.696 57.601 58.200 0.162 0.000 0.992 356 S CB 0.822 64.192 63.200 0.284 0.000 1.026 356 S HN 0.537 nan 8.310 nan 0.000 0.486 357 E N 2.413 122.662 120.200 0.082 0.000 2.293 357 E HA 0.575 4.912 4.350 -0.021 0.000 0.270 357 E C -1.126 175.531 176.600 0.095 0.000 0.879 357 E CA -0.790 55.654 56.400 0.074 0.000 0.756 357 E CB 1.566 31.299 29.700 0.056 0.000 1.208 357 E HN 0.385 nan 8.360 nan 0.000 0.428 358 T N 3.941 118.552 114.554 0.095 0.000 2.832 358 T HA 0.218 4.556 4.350 -0.021 0.000 0.296 358 T C 0.841 175.619 174.700 0.130 0.000 0.968 358 T CA -0.334 61.837 62.100 0.118 0.000 1.107 358 T CB 0.642 69.562 68.868 0.087 0.000 0.916 358 T HN 0.517 nan 8.240 nan 0.000 0.517 359 L N 1.535 122.875 121.223 0.195 0.000 2.362 359 L HA 0.354 4.681 4.340 -0.021 0.000 0.204 359 L C 0.943 177.944 176.870 0.218 0.000 1.060 359 L CA 0.349 55.325 54.840 0.227 0.000 0.827 359 L CB 0.265 42.515 42.059 0.318 0.000 1.027 359 L HN 0.548 nan 8.230 nan 0.000 0.474 360 Q N 0.117 120.039 119.800 0.204 0.000 2.378 360 Q HA 0.430 4.757 4.340 -0.021 0.000 0.262 360 Q C -1.861 174.080 176.000 -0.098 0.000 0.978 360 Q CA -0.266 55.541 55.803 0.007 0.000 0.918 360 Q CB 2.960 31.618 28.738 -0.134 0.000 1.415 360 Q HN -0.144 nan 8.270 nan 0.000 0.409 361 V N 1.740 121.559 119.914 -0.159 0.000 2.769 361 V HA 0.805 4.912 4.120 -0.021 0.000 0.312 361 V C -0.602 175.252 176.094 -0.401 0.000 1.058 361 V CA -0.512 61.647 62.300 -0.235 0.000 0.952 361 V CB 1.882 33.622 31.823 -0.138 0.000 1.019 361 V HN 0.708 nan 8.190 nan 0.000 0.445 362 S N 4.396 119.755 115.700 -0.567 0.000 2.536 362 S HA 0.527 4.984 4.470 -0.021 0.000 0.246 362 S C -3.020 171.275 174.600 -0.509 0.000 1.077 362 S CA -0.847 56.950 58.200 -0.672 0.000 1.091 362 S CB 1.718 64.130 63.200 -1.313 0.000 1.148 362 S HN 0.503 nan 8.310 nan 0.000 0.447 363 P HA 0.462 nan 4.420 nan 0.000 0.276 363 P C -0.385 176.816 177.300 -0.164 0.000 1.252 363 P CA -0.436 62.545 63.100 -0.199 0.000 0.802 363 P CB 0.535 32.149 31.700 -0.143 0.000 1.035 364 A N 1.169 123.927 122.820 -0.105 0.000 2.406 364 A HA 0.399 4.706 4.320 -0.021 0.000 0.243 364 A C -0.356 177.191 177.584 -0.062 0.000 1.082 364 A CA -0.033 51.973 52.037 -0.052 0.000 0.786 364 A CB -0.099 18.897 19.000 -0.006 0.000 1.029 364 A HN 0.367 nan 8.150 nan 0.000 0.495 365 V N 2.205 122.072 119.914 -0.079 0.000 2.531 365 V HA 0.246 4.353 4.120 -0.021 0.000 0.301 365 V C -0.494 175.431 176.094 -0.282 0.000 1.034 365 V CA -0.652 61.541 62.300 -0.178 0.000 0.865 365 V CB 1.599 33.279 31.823 -0.239 0.000 0.995 365 V HN 0.953 nan 8.190 nan 0.000 0.424 366 N N 4.545 123.126 118.700 -0.198 0.000 2.425 366 N HA 0.578 5.305 4.740 -0.021 0.000 0.268 366 N C -0.796 174.596 175.510 -0.197 0.000 0.991 366 N CA -0.526 52.388 53.050 -0.226 0.000 0.931 366 N CB 1.050 39.499 38.487 -0.063 0.000 1.130 366 N HN 0.411 nan 8.380 nan 0.000 0.493 367 F N 0.888 120.750 119.950 -0.146 0.000 2.440 367 F HA 0.087 4.601 4.527 -0.021 0.000 0.323 367 F C 1.514 177.258 175.800 -0.094 0.000 1.192 367 F CA -0.333 57.595 58.000 -0.120 0.000 1.252 367 F CB 0.274 39.172 39.000 -0.169 0.000 1.214 367 F HN 0.397 nan 8.300 nan 0.000 0.578 368 H N 2.216 121.339 119.070 0.087 0.000 2.848 368 H HA 0.010 4.553 4.556 -0.021 0.000 0.317 368 H C 1.157 176.471 175.328 -0.022 0.000 1.046 368 H CA 0.334 56.384 56.048 0.002 0.000 1.470 368 H CB 0.853 30.594 29.762 -0.035 0.000 1.483 368 H HN 0.779 nan 8.280 nan 0.000 0.548 369 E N 2.985 123.082 120.200 -0.172 0.000 2.219 369 E HA -0.155 4.183 4.350 -0.021 0.000 0.198 369 E C 1.328 177.952 176.600 0.039 0.000 0.998 369 E CA 1.330 57.688 56.400 -0.071 0.000 0.818 369 E CB -0.017 29.608 29.700 -0.126 0.000 0.741 369 E HN 0.322 nan 8.360 nan 0.000 0.477 370 V N 0.724 120.763 119.914 0.207 0.000 2.407 370 V HA -0.211 3.896 4.120 -0.021 0.000 0.245 370 V C 2.479 178.644 176.094 0.119 0.000 1.041 370 V CA 1.440 63.819 62.300 0.133 0.000 1.040 370 V CB -0.193 31.733 31.823 0.172 0.000 0.671 370 V HN 0.561 nan 8.190 nan 0.000 0.455 371 C N 0.003 119.368 119.300 0.109 0.000 2.435 371 C HA -0.038 4.410 4.460 -0.021 0.000 0.279 371 C C 2.538 177.579 174.990 0.084 0.000 1.321 371 C CA 0.545 59.563 59.018 0.001 0.000 1.752 371 C CB -0.926 26.527 27.740 -0.479 0.000 1.959 371 C HN 0.526 nan 8.230 nan 0.000 0.500 372 I N 0.823 121.415 120.570 0.037 0.000 2.252 372 I HA -0.143 4.014 4.170 -0.021 0.000 0.245 372 I C 2.442 178.598 176.117 0.066 0.000 1.102 372 I CA 1.293 62.611 61.300 0.031 0.000 1.385 372 I CB -0.556 37.443 38.000 -0.002 0.000 1.064 372 I HN 0.243 nan 8.210 nan 0.000 0.414 373 E N 0.187 120.424 120.200 0.061 0.000 2.268 373 E HA -0.136 4.201 4.350 -0.021 0.000 0.195 373 E C 2.271 178.921 176.600 0.083 0.000 0.995 373 E CA 0.790 57.227 56.400 0.062 0.000 0.836 373 E CB -0.367 29.346 29.700 0.021 0.000 0.763 373 E HN 0.517 nan 8.360 nan 0.000 0.491 374 C N -0.142 119.233 119.300 0.125 0.000 2.486 374 C HA -0.005 4.442 4.460 -0.021 0.000 0.279 374 C C 2.767 177.831 174.990 0.123 0.000 1.302 374 C CA 0.149 59.260 59.018 0.155 0.000 1.720 374 C CB -0.620 27.302 27.740 0.304 0.000 2.030 374 C HN 0.189 nan 8.230 nan 0.000 0.490 375 V N 0.773 120.780 119.914 0.155 0.000 2.270 375 V HA -0.180 3.927 4.120 -0.021 0.000 0.245 375 V C 2.670 178.786 176.094 0.037 0.000 1.043 375 V CA 2.421 64.772 62.300 0.084 0.000 1.014 375 V CB -1.074 30.799 31.823 0.084 0.000 0.645 375 V HN 0.669 nan 8.190 nan 0.000 0.447 376 S N 0.251 115.993 115.700 0.070 0.000 2.365 376 S HA -0.337 4.120 4.470 -0.021 0.000 0.225 376 S C 2.174 176.903 174.600 0.216 0.000 1.039 376 S CA 2.260 60.540 58.200 0.132 0.000 1.033 376 S CB -0.371 62.967 63.200 0.230 0.000 0.887 376 S HN 0.441 nan 8.310 nan 0.000 0.447 377 R N 1.168 121.771 120.500 0.172 0.000 2.091 377 R HA -0.002 4.325 4.340 -0.021 0.000 0.238 377 R C 2.781 179.151 176.300 0.117 0.000 1.136 377 R CA 1.855 58.050 56.100 0.159 0.000 0.959 377 R CB -1.249 29.111 30.300 0.100 0.000 0.856 377 R HN 0.566 nan 8.270 nan 0.000 0.437 378 S N -0.543 115.192 115.700 0.059 0.000 2.356 378 S HA -0.112 4.345 4.470 -0.021 0.000 0.223 378 S C 1.995 176.618 174.600 0.038 0.000 1.032 378 S CA 1.287 59.498 58.200 0.018 0.000 1.005 378 S CB -0.458 62.725 63.200 -0.028 0.000 0.867 378 S HN 0.440 nan 8.310 nan 0.000 0.449 379 A N 0.804 123.627 122.820 0.006 0.000 1.851 379 A HA 0.004 4.311 4.320 -0.021 0.000 0.216 379 A C 1.938 179.537 177.584 0.026 0.000 1.195 379 A CA 1.756 53.780 52.037 -0.021 0.000 0.622 379 A CB -1.363 17.447 19.000 -0.317 0.000 0.831 379 A HN 0.659 nan 8.150 nan 0.000 0.444 380 F N -0.085 119.932 119.950 0.112 0.000 2.546 380 F HA 0.005 4.519 4.527 -0.021 0.000 0.298 380 F C 2.521 178.351 175.800 0.049 0.000 1.120 380 F CA 0.543 58.595 58.000 0.086 0.000 1.456 380 F CB 0.009 39.041 39.000 0.053 0.000 1.088 380 F HN 0.282 nan 8.300 nan 0.000 0.572 381 A N -0.558 122.361 122.820 0.165 0.000 2.072 381 A HA -0.068 4.239 4.320 -0.021 0.000 0.216 381 A C 1.865 179.426 177.584 -0.037 0.000 1.156 381 A CA 0.865 52.938 52.037 0.061 0.000 0.701 381 A CB -0.197 18.822 19.000 0.032 0.000 0.816 381 A HN 0.446 nan 8.150 nan 0.000 0.458 382 Q N -2.229 117.510 119.800 -0.103 0.000 2.214 382 Q HA 0.364 4.691 4.340 -0.021 0.000 0.229 382 Q C -1.004 174.540 176.000 -0.759 0.000 0.835 382 Q CA -0.085 55.462 55.803 -0.427 0.000 0.953 382 Q CB 0.878 29.276 28.738 -0.567 0.000 1.131 382 Q HN 0.583 nan 8.270 nan 0.000 0.501 383 F N 0.390 120.331 119.950 -0.015 0.000 2.629 383 F HA 0.407 4.922 4.527 -0.021 0.000 0.316 383 F C -0.203 175.620 175.800 0.039 0.000 1.081 383 F CA -1.389 56.603 58.000 -0.012 0.000 0.954 383 F CB 1.285 40.249 39.000 -0.060 0.000 1.337 383 F HN -0.361 nan 8.300 nan 0.000 0.474 384 K N 0.333 120.878 120.400 0.241 0.000 2.219 384 K HA 0.204 4.512 4.320 -0.021 0.000 0.258 384 K C 0.748 177.481 176.600 0.221 0.000 1.008 384 K CA -0.623 55.774 56.287 0.185 0.000 0.928 384 K CB 0.811 33.388 32.500 0.128 0.000 0.983 384 K HN 0.519 nan 8.250 nan 0.000 0.484 385 K N 1.117 121.657 120.400 0.232 0.000 2.113 385 K HA -0.198 4.109 4.320 -0.021 0.000 0.208 385 K C 0.734 177.474 176.600 0.233 0.000 1.047 385 K CA 2.143 58.612 56.287 0.304 0.000 0.928 385 K CB 0.004 32.609 32.500 0.175 0.000 0.716 385 K HN 0.731 nan 8.250 nan 0.000 0.446 386 D N -0.726 119.757 120.400 0.139 0.000 2.358 386 D HA -0.057 4.570 4.640 -0.021 0.000 0.224 386 D C 0.861 177.193 176.300 0.053 0.000 1.123 386 D CA 0.194 54.249 54.000 0.091 0.000 0.833 386 D CB 0.258 41.099 40.800 0.070 0.000 0.946 386 D HN 0.189 nan 8.370 nan 0.000 0.505 387 Q N -0.009 119.817 119.800 0.044 0.000 2.392 387 Q HA 0.163 4.490 4.340 -0.021 0.000 0.203 387 Q C -0.001 175.930 176.000 -0.116 0.000 0.917 387 Q CA 0.271 56.057 55.803 -0.028 0.000 0.939 387 Q CB 1.640 30.375 28.738 -0.005 0.000 1.063 387 Q HN 0.201 nan 8.270 nan 0.000 0.516 388 V N 1.019 120.882 119.914 -0.086 0.000 2.680 388 V HA 0.477 4.584 4.120 -0.021 0.000 0.309 388 V C -0.303 175.756 176.094 -0.057 0.000 1.052 388 V CA -0.804 61.391 62.300 -0.174 0.000 0.908 388 V CB 2.572 34.141 31.823 -0.423 0.000 1.001 388 V HN 0.039 nan 8.190 nan 0.000 0.431 389 R N 2.545 123.010 120.500 -0.059 0.000 2.651 389 R HA 0.452 4.779 4.340 -0.021 0.000 0.278 389 R C -1.111 175.191 176.300 0.005 0.000 1.010 389 R CA -0.678 55.428 56.100 0.011 0.000 0.896 389 R CB 2.207 32.522 30.300 0.024 0.000 1.211 389 R HN 0.790 nan 8.270 nan 0.000 0.456 390 Q N 3.072 122.893 119.800 0.035 0.000 2.354 390 Q HA 0.403 4.730 4.340 -0.021 0.000 0.244 390 Q C -0.209 175.807 176.000 0.028 0.000 0.969 390 Q CA -0.109 55.696 55.803 0.004 0.000 0.885 390 Q CB 1.747 30.495 28.738 0.017 0.000 1.241 390 Q HN 0.560 nan 8.270 nan 0.000 0.461 391 I N -0.013 120.535 120.570 -0.036 0.000 2.882 391 I HA 0.317 4.474 4.170 -0.021 0.000 0.298 391 I C -1.963 174.120 176.117 -0.056 0.000 1.462 391 I CA -0.763 60.577 61.300 0.067 0.000 1.000 391 I CB 1.727 39.807 38.000 0.134 0.000 1.340 391 I HN 0.593 nan 8.210 nan 0.000 0.462 392 W N 4.287 125.614 121.300 0.045 0.000 2.570 392 W HA 0.602 5.250 4.660 -0.021 0.000 0.337 392 W C 0.274 176.871 176.519 0.129 0.000 1.067 392 W CA -0.433 56.928 57.345 0.027 0.000 1.229 392 W CB 1.743 31.202 29.460 -0.001 0.000 1.355 392 W HN 0.328 nan 8.180 nan 0.000 0.555 393 S N 0.941 116.844 115.700 0.339 0.000 2.565 393 S HA 0.421 4.878 4.470 -0.021 0.000 0.276 393 S C 1.059 175.857 174.600 0.330 0.000 1.326 393 S CA 0.186 58.658 58.200 0.454 0.000 1.045 393 S CB 0.800 64.287 63.200 0.480 0.000 0.918 393 S HN 0.713 nan 8.310 nan 0.000 0.505 394 G N 2.404 111.368 108.800 0.273 0.000 2.719 394 G HA2 0.470 4.417 3.960 -0.021 0.000 0.211 394 G HA3 0.470 4.417 3.960 -0.021 0.000 0.211 394 G C 0.276 175.224 174.900 0.080 0.000 1.140 394 G CA 0.421 45.611 45.100 0.150 0.000 0.790 394 G HN 0.974 nan 8.290 nan 0.000 0.529 395 A N -0.113 122.743 122.820 0.061 0.000 2.320 395 A HA 0.767 5.074 4.320 -0.021 0.000 0.334 395 A C 0.545 177.968 177.584 -0.268 0.000 1.147 395 A CA 0.037 52.009 52.037 -0.110 0.000 0.820 395 A CB 1.051 19.951 19.000 -0.167 0.000 1.218 395 A HN 0.486 nan 8.150 nan 0.000 0.482 396 G N 0.241 108.883 108.800 -0.263 0.000 2.503 396 G HA2 0.543 4.491 3.960 -0.021 0.000 0.257 396 G HA3 0.543 4.491 3.960 -0.021 0.000 0.257 396 G C -0.368 174.175 174.900 -0.595 0.000 1.214 396 G CA -0.124 44.819 45.100 -0.262 0.000 0.839 396 G HN 0.757 nan 8.290 nan 0.000 0.559 397 H N -0.738 118.365 119.070 0.055 0.000 2.943 397 H HA 0.236 4.779 4.556 -0.021 0.000 0.323 397 H C 0.266 175.587 175.328 -0.011 0.000 1.296 397 H CA -0.733 55.333 56.048 0.030 0.000 1.155 397 H CB 1.701 31.489 29.762 0.044 0.000 1.882 397 H HN 0.493 nan 8.280 nan 0.000 0.553 398 D N 0.053 120.510 120.400 0.095 0.000 2.219 398 D HA -0.090 4.537 4.640 -0.021 0.000 0.205 398 D C 1.459 177.606 176.300 -0.256 0.000 0.970 398 D CA 0.887 54.750 54.000 -0.228 0.000 0.851 398 D CB 0.199 40.704 40.800 -0.492 0.000 0.943 398 D HN 0.243 nan 8.370 nan 0.000 0.488 399 S N 0.362 116.062 115.700 -0.000 0.000 2.402 399 S HA -0.174 4.283 4.470 -0.021 0.000 0.233 399 S C 2.217 176.916 174.600 0.164 0.000 1.030 399 S CA 0.546 58.777 58.200 0.052 0.000 1.003 399 S CB -0.257 62.962 63.200 0.030 0.000 0.813 399 S HN 0.406 nan 8.310 nan 0.000 0.477 400 C N 1.168 120.571 119.300 0.172 0.000 2.413 400 C HA -0.071 4.376 4.460 -0.021 0.000 0.277 400 C C 2.763 177.769 174.990 0.026 0.000 1.265 400 C CA 0.562 59.648 59.018 0.112 0.000 1.752 400 C CB -1.121 26.649 27.740 0.050 0.000 1.998 400 C HN 0.537 nan 8.230 nan 0.000 0.489 401 Q N 0.217 119.989 119.800 -0.048 0.000 2.187 401 Q HA -0.065 4.262 4.340 -0.021 0.000 0.199 401 Q C 2.383 178.416 176.000 0.056 0.000 0.957 401 Q CA 2.067 57.852 55.803 -0.030 0.000 0.857 401 Q CB -0.986 27.689 28.738 -0.106 0.000 0.929 401 Q HN 0.877 nan 8.270 nan 0.000 0.453 402 T N -1.994 112.547 114.554 -0.021 0.000 2.937 402 T HA 0.136 4.473 4.350 -0.021 0.000 0.260 402 T C 1.996 176.769 174.700 0.122 0.000 1.051 402 T CA 0.944 63.117 62.100 0.122 0.000 1.141 402 T CB -0.278 68.533 68.868 -0.094 0.000 0.879 402 T HN 0.151 nan 8.240 nan 0.000 0.459 403 A N 3.460 126.337 122.820 0.095 0.000 1.940 403 A HA -0.065 4.242 4.320 -0.021 0.000 0.221 403 A C 0.721 178.312 177.584 0.011 0.000 1.190 403 A CA 1.817 53.928 52.037 0.123 0.000 0.647 403 A CB -1.769 17.402 19.000 0.285 0.000 0.821 403 A HN 0.624 nan 8.150 nan 0.000 0.457 404 P HA -0.082 nan 4.420 nan 0.000 0.233 404 P C 0.611 177.631 177.300 -0.466 0.000 1.167 404 P CA 1.151 64.064 63.100 -0.312 0.000 0.770 404 P CB -0.159 31.268 31.700 -0.456 0.000 0.837 405 H N -0.725 118.268 119.070 -0.129 0.000 2.545 405 H HA 0.189 4.732 4.556 -0.021 0.000 0.283 405 H C 1.120 176.424 175.328 -0.040 0.000 0.997 405 H CA 0.625 56.539 56.048 -0.223 0.000 1.269 405 H CB 0.700 30.121 29.762 -0.568 0.000 1.451 405 H HN 0.032 nan 8.280 nan 0.000 0.508 406 V N -1.474 118.527 119.914 0.147 0.000 3.078 406 V HA 0.512 4.619 4.120 -0.021 0.000 0.311 406 V C -2.929 173.166 176.094 0.002 0.000 1.138 406 V CA -2.911 59.454 62.300 0.108 0.000 1.007 406 V CB 2.629 34.570 31.823 0.197 0.000 1.045 406 V HN -0.201 nan 8.190 nan 0.000 0.432 407 P HA 0.247 nan 4.420 nan 0.000 0.260 407 P C -0.289 176.820 177.300 -0.317 0.000 1.207 407 P CA 0.851 63.724 63.100 -0.380 0.000 0.780 407 P CB 0.052 31.348 31.700 -0.674 0.000 0.789 408 T N 0.817 115.239 114.554 -0.220 0.000 2.906 408 T HA 0.744 5.081 4.350 -0.021 0.000 0.295 408 T C -0.951 173.387 174.700 -0.603 0.000 1.075 408 T CA -0.618 61.240 62.100 -0.404 0.000 1.005 408 T CB 1.516 70.266 68.868 -0.196 0.000 1.136 408 T HN 0.192 nan 8.240 nan 0.000 0.498 409 S N 2.059 117.236 115.700 -0.873 0.000 2.567 409 S HA 0.712 5.169 4.470 -0.021 0.000 0.270 409 S C -1.593 172.581 174.600 -0.710 0.000 1.152 409 S CA -0.825 56.876 58.200 -0.832 0.000 0.835 409 S CB 1.389 64.294 63.200 -0.491 0.000 1.115 409 S HN 0.872 nan 8.310 nan 0.000 0.459 410 M N 2.562 121.824 119.600 -0.564 0.000 2.690 410 M HA 0.618 5.086 4.480 -0.021 0.000 0.302 410 M C -1.343 174.811 176.300 -0.243 0.000 1.234 410 M CA -0.684 54.395 55.300 -0.367 0.000 0.853 410 M CB 2.154 34.512 32.600 -0.404 0.000 1.748 410 M HN 0.566 nan 8.290 nan 0.000 0.469 411 I N 1.150 121.637 120.570 -0.140 0.000 2.478 411 I HA 0.424 4.581 4.170 -0.021 0.000 0.287 411 I C -1.345 174.841 176.117 0.116 0.000 1.042 411 I CA -0.222 61.042 61.300 -0.060 0.000 1.067 411 I CB 1.703 39.693 38.000 -0.017 0.000 1.233 411 I HN 0.537 nan 8.210 nan 0.000 0.431 412 F N 6.420 126.346 119.950 -0.040 0.000 2.422 412 F HA 0.613 5.127 4.527 -0.021 0.000 0.333 412 F C 0.286 176.043 175.800 -0.071 0.000 1.095 412 F CA -1.055 56.928 58.000 -0.028 0.000 1.038 412 F CB 1.765 40.763 39.000 -0.004 0.000 1.156 412 F HN 0.293 nan 8.300 nan 0.000 0.483 413 I N 0.982 121.602 120.570 0.084 0.000 2.797 413 I HA 0.589 4.746 4.170 -0.021 0.000 0.307 413 I C -2.878 173.173 176.117 -0.111 0.000 1.033 413 I CA -3.109 58.159 61.300 -0.053 0.000 1.071 413 I CB 1.429 39.367 38.000 -0.102 0.000 1.255 413 I HN 0.207 nan 8.210 nan 0.000 0.445 414 P HA 0.104 nan 4.420 nan 0.000 0.267 414 P C -0.867 176.336 177.300 -0.161 0.000 1.200 414 P CA -0.005 63.020 63.100 -0.125 0.000 0.772 414 P CB 0.589 32.223 31.700 -0.109 0.000 0.855 415 S N 1.755 117.379 115.700 -0.127 0.000 2.552 415 S HA 0.222 4.679 4.470 -0.021 0.000 0.314 415 S C -0.298 174.277 174.600 -0.040 0.000 1.099 415 S CA -0.810 57.327 58.200 -0.104 0.000 1.070 415 S CB 0.625 63.768 63.200 -0.095 0.000 0.998 415 S HN 0.296 nan 8.310 nan 0.000 0.474 416 K N 2.094 122.500 120.400 0.009 0.000 2.504 416 K HA -0.082 4.226 4.320 -0.021 0.000 0.278 416 K C -0.372 176.259 176.600 0.052 0.000 1.025 416 K CA 0.777 57.114 56.287 0.083 0.000 1.093 416 K CB -0.018 32.627 32.500 0.241 0.000 0.873 416 K HN 0.635 nan 8.250 nan 0.000 0.483 417 D N 2.686 123.103 120.400 0.027 0.000 2.955 417 D HA -0.222 4.405 4.640 -0.021 0.000 0.226 417 D C 0.722 177.020 176.300 -0.002 0.000 1.178 417 D CA 1.531 55.536 54.000 0.008 0.000 0.808 417 D CB -1.316 39.486 40.800 0.003 0.000 1.099 417 D HN 0.962 nan 8.370 nan 0.000 0.421 418 G N -1.695 107.099 108.800 -0.010 0.000 2.196 418 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.268 418 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.268 418 G C 0.238 175.123 174.900 -0.025 0.000 0.975 418 G CA 0.338 45.422 45.100 -0.027 0.000 0.648 418 G HN 0.513 nan 8.290 nan 0.000 0.538 419 L N 1.333 122.557 121.223 0.002 0.000 2.410 419 L HA 0.732 5.059 4.340 -0.021 0.000 0.273 419 L C 0.521 177.407 176.870 0.027 0.000 1.152 419 L CA 0.570 55.422 54.840 0.020 0.000 0.855 419 L CB 1.157 43.251 42.059 0.057 0.000 1.129 419 L HN 0.308 nan 8.230 nan 0.000 0.463 420 S N 2.918 118.623 115.700 0.008 0.000 2.671 420 S HA 0.480 4.937 4.470 -0.021 0.000 0.277 420 S C -0.635 174.019 174.600 0.090 0.000 1.165 420 S CA -0.499 57.717 58.200 0.027 0.000 0.822 420 S CB 0.569 63.729 63.200 -0.067 0.000 1.150 420 S HN 0.823 nan 8.310 nan 0.000 0.479 421 H N 0.435 119.525 119.070 0.033 0.000 2.756 421 H HA -0.140 4.403 4.556 -0.021 0.000 0.315 421 H C -0.383 174.904 175.328 -0.069 0.000 1.210 421 H CA 0.830 56.874 56.048 -0.006 0.000 1.150 421 H CB -1.090 28.668 29.762 -0.006 0.000 1.463 421 H HN 0.436 nan 8.280 nan 0.000 0.427 422 N N -0.580 118.142 118.700 0.037 0.000 2.446 422 N HA 0.019 4.746 4.740 -0.021 0.000 0.272 422 N C 0.432 175.912 175.510 -0.049 0.000 1.127 422 N CA -0.550 52.459 53.050 -0.068 0.000 0.896 422 N CB 0.951 39.449 38.487 0.018 0.000 1.658 422 N HN 0.096 nan 8.380 nan 0.000 0.483 423 Y N 1.079 121.294 120.300 -0.141 0.000 2.193 423 Y HA -0.192 4.346 4.550 -0.021 0.000 0.285 423 Y C 1.079 176.925 175.900 -0.089 0.000 1.166 423 Y CA 1.340 59.338 58.100 -0.170 0.000 1.181 423 Y CB 0.025 38.230 38.460 -0.424 0.000 0.976 423 Y HN 0.580 nan 8.280 nan 0.000 0.520 424 Y N 0.543 120.886 120.300 0.072 0.000 2.471 424 Y HA -0.004 4.533 4.550 -0.022 0.000 0.286 424 Y C 0.923 176.905 175.900 0.138 0.000 1.188 424 Y CA -0.520 57.522 58.100 -0.096 0.000 1.286 424 Y CB -0.188 38.093 38.460 -0.297 0.000 1.072 424 Y HN 0.064 nan 8.280 nan 0.000 0.517 425 E N 1.136 121.524 120.200 0.313 0.000 2.465 425 E HA -0.123 4.214 4.350 -0.021 0.000 0.260 425 E C -1.385 175.510 176.600 0.492 0.000 0.980 425 E CA 0.140 56.726 56.400 0.310 0.000 0.927 425 E CB 0.363 30.212 29.700 0.247 0.000 0.934 425 E HN 0.311 nan 8.360 nan 0.000 0.459 426 Y N 2.531 122.963 120.300 0.220 0.000 2.470 426 Y HA 0.378 4.915 4.550 -0.021 0.000 0.341 426 Y C -1.450 174.364 175.900 -0.143 0.000 1.021 426 Y CA -0.637 57.559 58.100 0.161 0.000 1.025 426 Y CB 2.085 40.661 38.460 0.194 0.000 1.266 426 Y HN 0.444 nan 8.280 nan 0.000 0.448 427 S N 3.023 117.893 115.700 -1.383 0.000 2.547 427 S HA 0.462 4.920 4.470 -0.021 0.000 0.281 427 S C -1.012 172.662 174.600 -1.544 0.000 1.118 427 S CA -0.897 56.524 58.200 -1.299 0.000 0.947 427 S CB 1.411 64.047 63.200 -0.941 0.000 1.053 427 S HN 0.795 nan 8.310 nan 0.000 0.482 428 S N 2.631 117.720 115.700 -1.019 0.000 2.603 428 S HA 0.354 4.811 4.470 -0.021 0.000 0.268 428 S C -1.987 172.416 174.600 -0.328 0.000 1.317 428 S CA -0.894 56.976 58.200 -0.549 0.000 1.012 428 S CB 0.407 63.512 63.200 -0.159 0.000 0.926 428 S HN 0.335 nan 8.310 nan 0.000 0.539 429 P HA -0.164 nan 4.420 nan 0.000 0.217 429 P C 1.392 178.651 177.300 -0.069 0.000 1.151 429 P CA 1.732 64.775 63.100 -0.095 0.000 0.849 429 P CB 0.028 31.702 31.700 -0.044 0.000 0.787 430 E N 0.217 120.383 120.200 -0.056 0.000 2.072 430 E HA -0.201 4.136 4.350 -0.021 0.000 0.191 430 E C 1.841 178.419 176.600 -0.035 0.000 0.985 430 E CA 1.219 57.606 56.400 -0.021 0.000 0.801 430 E CB -0.516 29.183 29.700 -0.002 0.000 0.750 430 E HN 0.219 nan 8.360 nan 0.000 0.452 431 E N 0.492 120.631 120.200 -0.102 0.000 2.058 431 E HA -0.199 4.138 4.350 -0.021 0.000 0.194 431 E C 2.235 178.767 176.600 -0.112 0.000 0.997 431 E CA 1.563 57.885 56.400 -0.130 0.000 0.801 431 E CB -0.208 29.364 29.700 -0.213 0.000 0.746 431 E HN 0.409 nan 8.360 nan 0.000 0.450 432 I N 0.932 121.418 120.570 -0.141 0.000 2.127 432 I HA -0.310 3.847 4.170 -0.021 0.000 0.241 432 I C 2.638 178.772 176.117 0.029 0.000 1.075 432 I CA 1.381 62.628 61.300 -0.087 0.000 1.334 432 I CB -0.293 37.637 38.000 -0.117 0.000 1.040 432 I HN 0.136 nan 8.210 nan 0.000 0.405 433 E N 1.284 121.514 120.200 0.049 0.000 2.049 433 E HA -0.267 4.070 4.350 -0.021 0.000 0.198 433 E C 1.990 178.703 176.600 0.189 0.000 1.007 433 E CA 1.816 58.305 56.400 0.148 0.000 0.809 433 E CB 0.023 29.788 29.700 0.109 0.000 0.749 433 E HN 0.385 nan 8.360 nan 0.000 0.450 434 N N -0.098 118.694 118.700 0.152 0.000 2.094 434 N HA -0.164 4.563 4.740 -0.021 0.000 0.191 434 N C 1.795 177.389 175.510 0.141 0.000 1.023 434 N CA 1.417 54.614 53.050 0.246 0.000 0.857 434 N CB -0.882 37.681 38.487 0.127 0.000 1.013 434 N HN 0.334 nan 8.380 nan 0.000 0.426 435 G N 0.340 109.168 108.800 0.048 0.000 2.421 435 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.216 435 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.216 435 G C 1.396 176.343 174.900 0.078 0.000 1.171 435 G CA 0.450 45.564 45.100 0.024 0.000 0.775 435 G HN 0.317 nan 8.290 nan 0.000 0.543 436 F N 1.824 121.761 119.950 -0.021 0.000 2.095 436 F HA 0.003 4.517 4.527 -0.021 0.000 0.298 436 F C 2.569 178.352 175.800 -0.028 0.000 1.104 436 F CA 1.753 59.733 58.000 -0.034 0.000 1.232 436 F CB -0.291 38.688 39.000 -0.035 0.000 0.987 436 F HN 0.068 nan 8.300 nan 0.000 0.475 437 K N -0.064 120.195 120.400 -0.234 0.000 2.103 437 K HA -0.135 4.172 4.320 -0.021 0.000 0.207 437 K C 2.027 178.508 176.600 -0.199 0.000 1.048 437 K CA 1.600 57.703 56.287 -0.306 0.000 0.930 437 K CB -0.441 32.014 32.500 -0.076 0.000 0.716 437 K HN 0.237 nan 8.250 nan 0.000 0.444 438 V N 1.242 121.125 119.914 -0.051 0.000 2.323 438 V HA -0.206 3.901 4.120 -0.021 0.000 0.244 438 V C 2.097 178.110 176.094 -0.136 0.000 1.041 438 V CA 1.307 63.582 62.300 -0.043 0.000 1.025 438 V CB -0.374 31.450 31.823 0.001 0.000 0.656 438 V HN 0.257 nan 8.190 nan 0.000 0.451 439 L N 0.121 121.255 121.223 -0.149 0.000 1.990 439 L HA -0.197 4.130 4.340 -0.021 0.000 0.213 439 L C 2.276 178.978 176.870 -0.280 0.000 1.072 439 L CA 2.225 56.959 54.840 -0.176 0.000 0.755 439 L CB -0.720 41.290 42.059 -0.082 0.000 0.889 439 L HN 0.313 nan 8.230 nan 0.000 0.432 440 L N -0.438 120.546 121.223 -0.399 0.000 1.990 440 L HA -0.274 4.053 4.340 -0.021 0.000 0.213 440 L C 2.580 179.284 176.870 -0.277 0.000 1.072 440 L CA 2.361 56.946 54.840 -0.424 0.000 0.755 440 L CB -0.966 40.678 42.059 -0.691 0.000 0.889 440 L HN 0.513 nan 8.230 nan 0.000 0.432 441 Q N -0.680 118.968 119.800 -0.253 0.000 2.124 441 Q HA -0.098 4.229 4.340 -0.021 0.000 0.202 441 Q C 2.128 178.036 176.000 -0.154 0.000 0.977 441 Q CA 1.811 57.512 55.803 -0.170 0.000 0.850 441 Q CB -0.348 28.307 28.738 -0.138 0.000 0.901 441 Q HN 0.671 nan 8.270 nan 0.000 0.429 442 A N 0.174 122.866 122.820 -0.213 0.000 1.877 442 A HA -0.183 4.124 4.320 -0.021 0.000 0.216 442 A C 2.054 179.368 177.584 -0.451 0.000 1.186 442 A CA 1.524 53.383 52.037 -0.296 0.000 0.620 442 A CB -0.758 18.026 19.000 -0.360 0.000 0.822 442 A HN 0.467 nan 8.150 nan 0.000 0.443 443 I N -0.176 120.104 120.570 -0.484 0.000 2.163 443 I HA -0.281 3.876 4.170 -0.021 0.000 0.243 443 I C 2.293 178.406 176.117 -0.007 0.000 1.085 443 I CA 1.477 62.588 61.300 -0.315 0.000 1.347 443 I CB -0.345 37.552 38.000 -0.172 0.000 1.044 443 I HN 0.324 nan 8.210 nan 0.000 0.408 444 I N 0.599 121.175 120.570 0.010 0.000 2.264 444 I HA -0.308 3.850 4.170 -0.021 0.000 0.248 444 I C 2.242 178.398 176.117 0.066 0.000 1.111 444 I CA 1.236 62.567 61.300 0.051 0.000 1.382 444 I CB -0.656 37.302 38.000 -0.070 0.000 1.060 444 I HN 0.340 nan 8.210 nan 0.000 0.418 445 N N 0.457 119.175 118.700 0.030 0.000 2.084 445 N HA -0.239 4.488 4.740 -0.021 0.000 0.190 445 N C 1.939 177.540 175.510 0.152 0.000 1.030 445 N CA 1.547 54.642 53.050 0.075 0.000 0.849 445 N CB -0.499 38.019 38.487 0.052 0.000 1.012 445 N HN 0.343 nan 8.380 nan 0.000 0.423 446 Y N 1.895 122.226 120.300 0.052 0.000 2.128 446 Y HA -0.233 4.304 4.550 -0.021 0.000 0.284 446 Y C 2.220 178.242 175.900 0.202 0.000 1.154 446 Y CA 1.861 60.067 58.100 0.177 0.000 1.149 446 Y CB -0.584 38.011 38.460 0.225 0.000 0.976 446 Y HN 0.088 nan 8.280 nan 0.000 0.505 447 D N -0.602 119.925 120.400 0.212 0.000 2.116 447 D HA -0.231 4.396 4.640 -0.021 0.000 0.193 447 D C 1.846 178.204 176.300 0.097 0.000 0.998 447 D CA 1.808 55.907 54.000 0.165 0.000 0.836 447 D CB -0.207 40.739 40.800 0.243 0.000 0.951 447 D HN 0.275 nan 8.370 nan 0.000 0.449 448 N N -0.873 117.896 118.700 0.114 0.000 2.166 448 N HA -0.192 4.535 4.740 -0.021 0.000 0.186 448 N C 1.538 177.087 175.510 0.065 0.000 1.019 448 N CA 0.666 53.776 53.050 0.099 0.000 0.856 448 N CB -0.539 38.013 38.487 0.109 0.000 0.993 448 N HN 0.431 nan 8.380 nan 0.000 0.426 449 Y N 2.115 122.364 120.300 -0.085 0.000 2.165 449 Y HA -0.202 4.335 4.550 -0.021 0.000 0.286 449 Y C 2.295 178.080 175.900 -0.192 0.000 1.155 449 Y CA 1.552 59.571 58.100 -0.135 0.000 1.164 449 Y CB 0.048 38.405 38.460 -0.173 0.000 0.978 449 Y HN -0.006 nan 8.280 nan 0.000 0.513 450 R N -0.635 119.645 120.500 -0.367 0.000 2.103 450 R HA -0.204 4.123 4.340 -0.021 0.000 0.242 450 R C 2.146 178.271 176.300 -0.292 0.000 1.142 450 R CA 1.707 57.532 56.100 -0.458 0.000 0.960 450 R CB -0.913 29.052 30.300 -0.559 0.000 0.858 450 R HN 0.277 nan 8.270 nan 0.000 0.439 451 V N 1.650 121.508 119.914 -0.094 0.000 2.255 451 V HA -0.254 3.853 4.120 -0.021 0.000 0.247 451 V C 2.228 178.264 176.094 -0.097 0.000 1.051 451 V CA 2.012 64.312 62.300 -0.000 0.000 1.018 451 V CB -0.364 31.490 31.823 0.052 0.000 0.641 451 V HN 0.276 nan 8.190 nan 0.000 0.445 452 I N -1.047 119.422 120.570 -0.168 0.000 2.493 452 I HA -0.119 4.038 4.170 -0.021 0.000 0.254 452 I C 1.780 177.733 176.117 -0.274 0.000 1.160 452 I CA 0.785 61.977 61.300 -0.180 0.000 1.445 452 I CB -0.360 37.565 38.000 -0.124 0.000 1.086 452 I HN 0.191 nan 8.210 nan 0.000 0.433 453 R N 0.000 120.220 120.500 -0.466 0.000 2.786 453 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 453 R CA 0.000 55.857 56.100 -0.405 0.000 0.921 453 R CB 0.000 29.965 30.300 -0.558 0.000 0.687 453 R HN 0.000 nan 8.270 nan 0.000 0.535