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 3fks_1_U DATA FIRST_RESID 26 DATA SEQUENCE NLNETGRVLA VGDGIARVFG LNNIQAEELV EFSSGVKGMA LNLEPGQVGI DATA SEQUENCE VLFGSDRLVK EGELVKRTGN IVDVPVGPGL LGRVVDALGN PIDGKGPIDA DATA SEQUENCE AGRSRAQVKA PGILPRRSVH EPVQTGLKAV DALVPIGRGQ RELIIGDRQT DATA SEQUENCE GKTAVALDTI LNQKRWNNGS DESKKLYCVY VAVGQKRSTV AQLVQTLEQH DATA SEQUENCE DAMKYSIIVA ATASEAAPLQ YLAPFTAASI GEWFRDNGKH ALIVYDDLSK DATA SEQUENCE QAVAYRQLSL LLRRPPGREA YPGDVFYLHS RLLERAAKLX EKEGSGSLTA DATA SEQUENCE LPVIETQGGD VSAYIPTNVI SITDGQIFLE AELFYKGIRP AINVGLSVSR DATA SEQUENCE VGSAAQVKAL KQVAGSLKLF LAQYREVAAF AQFXXXXXAS TKQTLVRGER DATA SEQUENCE LTQLLKQNQY SPLATEEQVP LIYAGVNGHX DGIELSRIGE FESSFLSYLK DATA SEQUENCE SNHNELLTEI REKGELSKEL LASLKSATES FVAT 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.512 175.510 0.004 0.000 1.280 26 N CA 0.000 53.053 53.050 0.005 0.000 0.885 26 N CB 0.000 38.488 38.487 0.001 0.000 1.341 27 L N 2.958 124.172 121.223 -0.015 0.000 3.174 27 L HA 0.454 4.794 4.340 0.000 0.000 0.313 27 L C 0.468 177.299 176.870 -0.065 0.000 1.021 27 L CA 0.524 55.341 54.840 -0.037 0.000 1.269 27 L CB 0.066 42.101 42.059 -0.040 0.000 2.173 27 L HN 0.501 nan 8.230 nan 0.000 0.591 28 N N 0.088 118.758 118.700 -0.051 0.000 2.461 28 N HA 0.027 4.767 4.740 0.000 0.000 0.188 28 N C 0.876 176.358 175.510 -0.047 0.000 1.134 28 N CA 0.698 53.715 53.050 -0.054 0.000 0.878 28 N CB 0.244 38.706 38.487 -0.041 0.000 0.972 28 N HN 0.319 nan 8.380 nan 0.000 0.456 29 E N -1.169 119.006 120.200 -0.041 0.000 2.536 29 E HA 0.127 4.477 4.350 0.000 0.000 0.220 29 E C 0.173 176.747 176.600 -0.044 0.000 0.876 29 E CA 0.482 56.859 56.400 -0.038 0.000 1.190 29 E CB 0.763 30.446 29.700 -0.027 0.000 1.191 29 E HN 0.326 nan 8.360 nan 0.000 0.557 30 T N -1.936 112.592 114.554 -0.043 0.000 2.883 30 T HA 0.804 5.154 4.350 0.000 0.000 0.296 30 T C 0.230 174.904 174.700 -0.044 0.000 1.117 30 T CA -0.651 61.422 62.100 -0.046 0.000 1.006 30 T CB 2.472 71.322 68.868 -0.029 0.000 1.191 30 T HN 0.014 nan 8.240 nan 0.000 0.508 31 G N -0.020 108.755 108.800 -0.041 0.000 2.725 31 G HA2 0.723 4.684 3.960 0.000 0.000 0.288 31 G HA3 0.723 4.684 3.960 0.000 0.000 0.288 31 G C -1.532 173.386 174.900 0.030 0.000 1.399 31 G CA -1.153 43.940 45.100 -0.011 0.000 0.859 31 G HN 0.791 nan 8.290 nan 0.000 0.479 32 R N -0.867 119.690 120.500 0.095 0.000 2.854 32 R HA 0.613 4.953 4.340 0.000 0.000 0.271 32 R C -1.002 175.374 176.300 0.128 0.000 0.996 32 R CA -0.818 55.346 56.100 0.107 0.000 0.961 32 R CB 2.596 32.964 30.300 0.114 0.000 1.182 32 R HN 0.315 nan 8.270 nan 0.000 0.479 33 V N 3.498 123.482 119.914 0.118 0.000 2.498 33 V HA 0.144 4.264 4.120 0.000 0.000 0.279 33 V C 1.125 177.271 176.094 0.086 0.000 1.048 33 V CA -0.046 62.327 62.300 0.122 0.000 0.967 33 V CB 1.311 33.219 31.823 0.143 0.000 0.988 33 V HN 0.694 nan 8.190 nan 0.000 0.473 34 L N 3.324 124.596 121.223 0.080 0.000 2.362 34 L HA 0.561 4.901 4.340 0.000 0.000 0.204 34 L C 0.849 177.738 176.870 0.031 0.000 1.060 34 L CA 0.831 55.697 54.840 0.043 0.000 0.827 34 L CB 0.197 42.282 42.059 0.045 0.000 1.027 34 L HN 0.752 nan 8.230 nan 0.000 0.474 35 A N -0.477 122.367 122.820 0.041 0.000 2.540 35 A HA 0.651 4.971 4.320 0.000 0.000 0.297 35 A C -1.671 175.931 177.584 0.030 0.000 1.056 35 A CA -0.334 51.719 52.037 0.026 0.000 0.700 35 A CB 2.009 21.019 19.000 0.017 0.000 1.280 35 A HN -0.178 nan 8.150 nan 0.000 0.398 36 V N 0.706 120.629 119.914 0.016 0.000 3.007 36 V HA 0.994 5.114 4.120 0.000 0.000 0.311 36 V C -0.015 176.072 176.094 -0.011 0.000 1.120 36 V CA 0.745 63.048 62.300 0.005 0.000 0.980 36 V CB 2.272 34.094 31.823 -0.001 0.000 1.033 36 V HN 2.581 nan 8.190 nan 0.000 0.429 37 G N 2.620 111.406 108.800 -0.023 0.000 2.352 37 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 37 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 37 G C -1.015 173.866 174.900 -0.032 0.000 1.593 37 G CA -0.073 45.011 45.100 -0.027 0.000 0.963 37 G HN 1.088 nan 8.290 nan 0.000 0.685 38 D N -0.556 119.824 120.400 -0.034 0.000 2.697 38 D HA -0.038 4.602 4.640 0.000 0.000 0.238 38 D C 1.572 177.845 176.300 -0.045 0.000 1.152 38 D CA 2.883 56.862 54.000 -0.035 0.000 0.666 38 D CB -1.207 39.574 40.800 -0.032 0.000 1.037 38 D HN 2.355 nan 8.370 nan 0.000 0.423 39 G N -0.526 108.243 108.800 -0.053 0.000 2.283 39 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 39 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 39 G C 0.164 175.024 174.900 -0.066 0.000 1.029 39 G CA 0.494 45.553 45.100 -0.067 0.000 0.840 39 G HN 0.533 nan 8.290 nan 0.000 0.505 40 I N -0.518 120.024 120.570 -0.047 0.000 2.769 40 I HA 0.790 4.960 4.170 0.000 0.000 0.298 40 I C 0.089 176.209 176.117 0.005 0.000 1.128 40 I CA -0.986 60.298 61.300 -0.026 0.000 1.031 40 I CB 1.925 39.907 38.000 -0.029 0.000 1.235 40 I HN 0.536 nan 8.210 nan 0.000 0.423 41 A N 5.633 128.480 122.820 0.045 0.000 2.398 41 A HA 0.733 5.053 4.320 0.000 0.000 0.301 41 A C -0.666 176.970 177.584 0.087 0.000 1.041 41 A CA -0.726 51.368 52.037 0.094 0.000 0.711 41 A CB 1.395 20.523 19.000 0.213 0.000 1.240 41 A HN 0.683 nan 8.150 nan 0.000 0.420 42 R N 1.901 122.449 120.500 0.081 0.000 2.369 42 R HA 0.465 4.805 4.340 0.000 0.000 0.310 42 R C -1.053 175.310 176.300 0.104 0.000 1.141 42 R CA -0.232 55.915 56.100 0.077 0.000 1.116 42 R CB 1.223 31.559 30.300 0.061 0.000 1.135 42 R HN 0.453 nan 8.270 nan 0.000 0.529 43 V N 4.229 124.204 119.914 0.102 0.000 2.427 43 V HA 0.269 4.389 4.120 0.000 0.000 0.286 43 V C -0.335 175.840 176.094 0.134 0.000 1.034 43 V CA -0.678 61.688 62.300 0.110 0.000 0.893 43 V CB 1.251 33.107 31.823 0.055 0.000 0.982 43 V HN 0.461 nan 8.190 nan 0.000 0.452 44 F N 4.425 124.379 119.950 0.007 0.000 2.411 44 F HA 0.745 5.272 4.527 0.000 0.000 0.350 44 F C 0.713 176.510 175.800 -0.005 0.000 1.114 44 F CA 1.107 59.108 58.000 0.002 0.000 1.135 44 F CB 0.780 39.783 39.000 0.005 0.000 1.120 44 F HN 0.829 nan 8.300 nan 0.000 0.495 45 G N 4.173 112.624 108.800 -0.581 0.000 2.384 45 G HA2 -0.081 3.879 3.960 0.000 0.000 0.200 45 G HA3 -0.081 3.879 3.960 0.000 0.000 0.200 45 G C -0.217 174.542 174.900 -0.234 0.000 1.205 45 G CA -0.543 44.308 45.100 -0.415 0.000 1.116 45 G HN 1.251 nan 8.290 nan 0.000 0.547 46 L N -0.348 120.785 121.223 -0.150 0.000 3.601 46 L HA -0.210 4.131 4.340 0.000 0.000 0.469 46 L C 1.365 178.173 176.870 -0.104 0.000 1.294 46 L CA 0.455 55.231 54.840 -0.106 0.000 0.829 46 L CB -1.575 40.430 42.059 -0.090 0.000 1.628 46 L HN 0.616 nan 8.230 nan 0.000 0.868 47 N N 0.242 118.875 118.700 -0.111 0.000 2.244 47 N HA -0.074 4.667 4.740 0.000 0.000 0.183 47 N C 1.256 176.729 175.510 -0.062 0.000 1.016 47 N CA 1.451 54.444 53.050 -0.095 0.000 0.866 47 N CB -0.140 38.290 38.487 -0.096 0.000 0.980 47 N HN 0.532 nan 8.380 nan 0.000 0.430 48 N N 0.501 119.169 118.700 -0.054 0.000 2.383 48 N HA 0.098 4.838 4.740 0.000 0.000 0.192 48 N C 0.451 175.941 175.510 -0.033 0.000 1.141 48 N CA -0.083 52.944 53.050 -0.038 0.000 0.851 48 N CB 0.528 38.995 38.487 -0.033 0.000 0.976 48 N HN 0.337 nan 8.380 nan 0.000 0.465 49 I N 0.688 121.234 120.570 -0.039 0.000 3.004 49 I HA -0.076 4.094 4.170 0.000 0.000 0.287 49 I C 0.572 176.678 176.117 -0.020 0.000 1.144 49 I CA -0.119 61.162 61.300 -0.031 0.000 1.353 49 I CB 0.754 38.731 38.000 -0.038 0.000 1.417 49 I HN 0.078 nan 8.210 nan 0.000 0.602 50 Q N 3.072 122.866 119.800 -0.010 0.000 2.293 50 Q HA 0.624 4.964 4.340 0.000 0.000 0.216 50 Q C -0.842 175.161 176.000 0.006 0.000 1.003 50 Q CA -1.061 54.741 55.803 -0.001 0.000 0.995 50 Q CB 1.314 30.054 28.738 0.004 0.000 1.172 50 Q HN 0.728 nan 8.270 nan 0.000 0.518 51 A N 0.812 123.640 122.820 0.014 0.000 2.260 51 A HA 0.329 4.650 4.320 0.000 0.000 0.308 51 A C -0.531 177.074 177.584 0.035 0.000 1.254 51 A CA -0.101 51.950 52.037 0.023 0.000 0.874 51 A CB 0.018 19.033 19.000 0.025 0.000 1.153 51 A HN 0.840 nan 8.150 nan 0.000 0.527 52 E N 0.239 120.466 120.200 0.046 0.000 2.596 52 E HA -0.162 4.188 4.350 0.000 0.000 0.272 52 E C -0.182 176.458 176.600 0.066 0.000 1.039 52 E CA 1.026 57.466 56.400 0.067 0.000 0.804 52 E CB -1.182 28.558 29.700 0.067 0.000 1.373 52 E HN 0.888 nan 8.360 nan 0.000 0.404 53 E N 1.136 121.369 120.200 0.054 0.000 2.197 53 E HA 0.337 4.687 4.350 0.000 0.000 0.281 53 E C -0.428 176.213 176.600 0.068 0.000 0.995 53 E CA -0.786 55.642 56.400 0.046 0.000 0.808 53 E CB 0.867 30.579 29.700 0.020 0.000 1.093 53 E HN 0.120 nan 8.360 nan 0.000 0.394 54 L N 5.766 127.034 121.223 0.075 0.000 2.462 54 L HA 0.116 4.456 4.340 0.000 0.000 0.272 54 L C -0.904 175.999 176.870 0.055 0.000 1.166 54 L CA 0.225 55.125 54.840 0.101 0.000 0.880 54 L CB 0.898 42.993 42.059 0.060 0.000 1.142 54 L HN 0.381 nan 8.230 nan 0.000 0.473 55 V N 2.223 122.177 119.914 0.067 0.000 2.447 55 V HA 0.560 4.680 4.120 0.000 0.000 0.292 55 V C -0.098 175.959 176.094 -0.062 0.000 1.021 55 V CA -0.860 61.418 62.300 -0.038 0.000 0.850 55 V CB 1.079 32.834 31.823 -0.114 0.000 1.005 55 V HN 0.799 nan 8.190 nan 0.000 0.426 56 E N 3.155 123.323 120.200 -0.052 0.000 2.392 56 E HA 0.544 4.894 4.350 0.000 0.000 0.256 56 E C -1.180 175.341 176.600 -0.130 0.000 1.145 56 E CA -0.155 56.260 56.400 0.025 0.000 0.929 56 E CB 1.094 30.818 29.700 0.041 0.000 0.998 56 E HN 0.685 nan 8.360 nan 0.000 0.442 57 F N -0.490 119.487 119.950 0.045 0.000 2.557 57 F HA 0.100 4.627 4.527 0.000 0.000 0.336 57 F C 1.614 177.432 175.800 0.030 0.000 1.058 57 F CA -0.480 57.543 58.000 0.039 0.000 0.988 57 F CB 1.384 40.409 39.000 0.043 0.000 1.275 57 F HN 0.472 nan 8.300 nan 0.000 0.488 58 S N -0.981 114.853 115.700 0.222 0.000 2.414 58 S HA -0.127 4.343 4.470 0.000 0.000 0.227 58 S C 1.823 176.494 174.600 0.118 0.000 1.022 58 S CA 0.971 59.247 58.200 0.127 0.000 0.958 58 S CB -0.846 62.411 63.200 0.095 0.000 0.797 58 S HN 0.635 nan 8.310 nan 0.000 0.493 59 S N 0.589 116.372 115.700 0.139 0.000 2.481 59 S HA 0.412 4.883 4.470 0.000 0.000 0.231 59 S C 1.618 176.262 174.600 0.072 0.000 0.996 59 S CA 0.887 59.136 58.200 0.080 0.000 0.942 59 S CB -0.473 62.755 63.200 0.046 0.000 0.768 59 S HN 1.255 nan 8.310 nan 0.000 0.520 60 G N 0.315 109.183 108.800 0.113 0.000 3.131 60 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 60 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 60 G C 0.139 175.114 174.900 0.125 0.000 1.435 60 G CA -0.266 44.891 45.100 0.095 0.000 1.016 60 G HN 1.061 nan 8.290 nan 0.000 0.499 61 V N 3.128 123.097 119.914 0.091 0.000 2.843 61 V HA 0.379 4.499 4.120 0.000 0.000 0.305 61 V C 0.633 176.896 176.094 0.282 0.000 1.120 61 V CA 0.957 63.314 62.300 0.094 0.000 1.254 61 V CB 0.708 32.495 31.823 -0.060 0.000 0.901 61 V HN 0.479 nan 8.190 nan 0.000 0.503 62 K N 4.364 124.943 120.400 0.298 0.000 2.132 62 K HA 0.785 5.105 4.320 0.000 0.000 0.241 62 K C 0.065 177.035 176.600 0.617 0.000 1.000 62 K CA -0.027 56.502 56.287 0.404 0.000 0.911 62 K CB 1.698 34.314 32.500 0.193 0.000 1.093 62 K HN 0.954 nan 8.250 nan 0.000 0.460 63 G N 0.229 109.389 108.800 0.601 0.000 2.708 63 G HA2 0.638 4.598 3.960 0.000 0.000 0.289 63 G HA3 0.638 4.598 3.960 0.000 0.000 0.289 63 G C -1.830 173.331 174.900 0.434 0.000 1.416 63 G CA -0.709 44.717 45.100 0.543 0.000 0.829 63 G HN 0.491 nan 8.290 nan 0.000 0.480 64 M N 0.957 120.707 119.600 0.251 0.000 2.206 64 M HA 0.650 5.130 4.480 0.000 0.000 0.272 64 M C -0.381 175.971 176.300 0.087 0.000 1.012 64 M CA -0.632 54.792 55.300 0.206 0.000 0.986 64 M CB 1.719 34.504 32.600 0.308 0.000 1.740 64 M HN 0.889 nan 8.290 nan 0.000 0.472 65 A N 4.526 127.388 122.820 0.069 0.000 2.388 65 A HA 0.607 4.927 4.320 0.000 0.000 0.257 65 A C -0.127 177.475 177.584 0.029 0.000 1.095 65 A CA -0.263 51.795 52.037 0.034 0.000 0.791 65 A CB 0.361 19.372 19.000 0.018 0.000 1.029 65 A HN 1.082 nan 8.150 nan 0.000 0.489 66 L N 0.501 121.729 121.223 0.009 0.000 3.048 66 L HA 0.172 4.512 4.340 0.000 0.000 0.278 66 L C -0.115 176.754 176.870 -0.001 0.000 1.057 66 L CA 0.010 54.852 54.840 0.004 0.000 1.073 66 L CB 0.252 42.295 42.059 -0.026 0.000 1.802 66 L HN 0.588 nan 8.230 nan 0.000 0.562 67 N N 1.709 120.405 118.700 -0.007 0.000 2.949 67 N HA 0.339 5.079 4.740 0.000 0.000 0.243 67 N C -0.603 174.906 175.510 -0.002 0.000 1.113 67 N CA 0.041 53.087 53.050 -0.006 0.000 0.980 67 N CB 0.573 39.053 38.487 -0.012 0.000 1.256 67 N HN 0.099 nan 8.380 nan 0.000 0.508 68 L N 1.550 122.772 121.223 -0.002 0.000 2.423 68 L HA 0.194 4.534 4.340 0.000 0.000 0.249 68 L C 0.613 177.478 176.870 -0.008 0.000 1.276 68 L CA -0.088 54.747 54.840 -0.008 0.000 1.199 68 L CB -0.448 41.606 42.059 -0.009 0.000 1.407 68 L HN 0.266 nan 8.230 nan 0.000 0.410 69 E N 1.632 121.830 120.200 -0.004 0.000 2.371 69 E HA 0.119 4.469 4.350 0.000 0.000 0.257 69 E C -1.396 175.202 176.600 -0.004 0.000 1.134 69 E CA -1.698 54.703 56.400 0.001 0.000 0.919 69 E CB 0.659 30.365 29.700 0.010 0.000 1.025 69 E HN 0.160 nan 8.360 nan 0.000 0.438 70 P HA -0.168 nan 4.420 nan 0.000 0.215 70 P C 1.152 178.455 177.300 0.005 0.000 1.157 70 P CA 1.417 64.517 63.100 -0.000 0.000 0.874 70 P CB 0.076 31.782 31.700 0.010 0.000 0.790 71 G N -1.266 107.557 108.800 0.038 0.000 2.411 71 G HA2 -0.036 3.924 3.960 0.000 0.000 0.213 71 G HA3 -0.036 3.924 3.960 0.000 0.000 0.213 71 G C 0.724 175.692 174.900 0.112 0.000 1.166 71 G CA 0.362 45.520 45.100 0.098 0.000 0.802 71 G HN 0.458 nan 8.290 nan 0.000 0.533 72 Q N -1.384 118.458 119.800 0.070 0.000 3.022 72 Q HA 0.691 5.031 4.340 0.000 0.000 0.313 72 Q C -1.849 174.161 176.000 0.016 0.000 1.018 72 Q CA -0.872 54.975 55.803 0.073 0.000 0.799 72 Q CB 2.179 30.983 28.738 0.109 0.000 1.498 72 Q HN -0.036 nan 8.270 nan 0.000 0.494 73 V N 0.197 120.125 119.914 0.022 0.000 2.577 73 V HA 0.618 4.738 4.120 0.000 0.000 0.303 73 V C -0.149 175.958 176.094 0.021 0.000 1.042 73 V CA -0.439 61.864 62.300 0.006 0.000 0.872 73 V CB 1.634 33.449 31.823 -0.014 0.000 0.998 73 V HN 0.853 nan 8.190 nan 0.000 0.423 74 G N 4.839 113.646 108.800 0.012 0.000 2.333 74 G HA2 0.687 4.647 3.960 0.000 0.000 0.290 74 G HA3 0.687 4.647 3.960 0.000 0.000 0.290 74 G C -0.733 174.176 174.900 0.015 0.000 1.150 74 G CA -0.230 44.876 45.100 0.011 0.000 0.895 74 G HN 0.602 nan 8.290 nan 0.000 0.444 75 I N 2.353 122.944 120.570 0.035 0.000 2.498 75 I HA 0.273 4.443 4.170 0.000 0.000 0.290 75 I C -0.142 175.994 176.117 0.032 0.000 1.032 75 I CA -1.245 60.090 61.300 0.057 0.000 1.073 75 I CB 2.473 40.552 38.000 0.132 0.000 1.251 75 I HN 0.352 nan 8.210 nan 0.000 0.426 76 V N 5.053 124.947 119.914 -0.033 0.000 2.370 76 V HA 0.517 4.637 4.120 0.000 0.000 0.279 76 V C -0.062 175.922 176.094 -0.184 0.000 1.029 76 V CA -0.730 61.497 62.300 -0.122 0.000 0.870 76 V CB 1.042 32.748 31.823 -0.196 0.000 0.984 76 V HN 0.517 nan 8.190 nan 0.000 0.451 77 L N 4.184 125.328 121.223 -0.132 0.000 2.416 77 L HA 0.341 4.681 4.340 0.000 0.000 0.272 77 L C 0.717 177.482 176.870 -0.175 0.000 1.161 77 L CA -0.018 54.763 54.840 -0.100 0.000 0.845 77 L CB 0.559 42.552 42.059 -0.109 0.000 1.119 77 L HN 0.630 nan 8.230 nan 0.000 0.464 78 F N 0.769 120.751 119.950 0.054 0.000 2.789 78 F HA 0.198 4.725 4.527 0.000 0.000 0.300 78 F C 1.356 177.171 175.800 0.025 0.000 1.132 78 F CA 0.164 58.197 58.000 0.054 0.000 1.404 78 F CB 0.322 39.365 39.000 0.071 0.000 1.114 78 F HN 0.544 nan 8.300 nan 0.000 0.584 79 G N -1.315 107.563 108.800 0.129 0.000 3.135 79 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 79 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 79 G C -0.800 174.094 174.900 -0.011 0.000 1.302 79 G CA -0.512 44.624 45.100 0.059 0.000 0.880 79 G HN -0.078 nan 8.290 nan 0.000 0.574 80 S N -1.165 114.521 115.700 -0.023 0.000 2.580 80 S HA 0.155 4.625 4.470 0.000 0.000 0.261 80 S C 0.524 175.075 174.600 -0.083 0.000 1.366 80 S CA 0.390 58.565 58.200 -0.041 0.000 0.996 80 S CB 0.481 63.663 63.200 -0.030 0.000 0.902 80 S HN 0.436 nan 8.310 nan 0.000 0.566 81 D N 0.892 121.249 120.400 -0.071 0.000 2.379 81 D HA 0.042 4.682 4.640 0.000 0.000 0.218 81 D C 1.976 178.229 176.300 -0.079 0.000 1.006 81 D CA 0.398 54.346 54.000 -0.088 0.000 0.893 81 D CB -0.234 40.530 40.800 -0.061 0.000 1.019 81 D HN 0.723 nan 8.370 nan 0.000 0.503 82 R N 1.243 121.710 120.500 -0.055 0.000 2.193 82 R HA 0.002 4.342 4.340 0.000 0.000 0.229 82 R C 1.988 178.261 176.300 -0.046 0.000 1.110 82 R CA 0.693 56.769 56.100 -0.040 0.000 0.988 82 R CB -0.709 29.576 30.300 -0.026 0.000 0.871 82 R HN 0.148 nan 8.270 nan 0.000 0.458 83 L N 1.458 122.642 121.223 -0.065 0.000 1.976 83 L HA -0.049 4.291 4.340 0.000 0.000 0.209 83 L C 0.901 177.725 176.870 -0.078 0.000 1.071 83 L CA 0.767 55.566 54.840 -0.067 0.000 0.746 83 L CB -0.401 41.605 42.059 -0.088 0.000 0.890 83 L HN -0.004 nan 8.230 nan 0.000 0.432 84 V N 0.976 120.802 119.914 -0.146 0.000 2.572 84 V HA 0.061 4.182 4.120 0.000 0.000 0.291 84 V C 0.243 176.310 176.094 -0.044 0.000 1.039 84 V CA 0.093 62.316 62.300 -0.130 0.000 1.055 84 V CB 0.679 32.336 31.823 -0.276 0.000 0.969 84 V HN 0.246 nan 8.190 nan 0.000 0.482 85 K N 2.552 122.957 120.400 0.008 0.000 2.312 85 K HA 0.481 4.801 4.320 0.000 0.000 0.236 85 K C -0.256 176.366 176.600 0.036 0.000 1.079 85 K CA -0.937 55.360 56.287 0.016 0.000 0.900 85 K CB 1.488 33.999 32.500 0.018 0.000 1.297 85 K HN 0.694 nan 8.250 nan 0.000 0.498 86 E N 0.735 120.952 120.200 0.028 0.000 1.932 86 E HA 0.186 4.536 4.350 0.000 0.000 0.275 86 E C -0.483 176.140 176.600 0.037 0.000 1.159 86 E CA -0.066 56.353 56.400 0.033 0.000 0.905 86 E CB -0.275 29.436 29.700 0.017 0.000 1.059 86 E HN 0.765 nan 8.360 nan 0.000 0.400 87 G N 4.123 112.956 108.800 0.055 0.000 2.618 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.180 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.180 87 G C -0.367 174.574 174.900 0.067 0.000 1.092 87 G CA -0.074 45.059 45.100 0.054 0.000 0.856 87 G HN 0.567 nan 8.290 nan 0.000 0.496 88 E N -0.371 119.887 120.200 0.096 0.000 2.235 88 E HA 0.704 5.054 4.350 0.000 0.000 0.265 88 E C 0.080 176.744 176.600 0.105 0.000 0.940 88 E CA -1.083 55.384 56.400 0.113 0.000 0.819 88 E CB 1.579 31.377 29.700 0.163 0.000 1.206 88 E HN 0.299 nan 8.360 nan 0.000 0.409 89 L N 3.213 124.487 121.223 0.085 0.000 2.349 89 L HA 0.352 4.692 4.340 0.000 0.000 0.275 89 L C -1.223 175.641 176.870 -0.011 0.000 1.115 89 L CA -0.426 54.437 54.840 0.039 0.000 0.820 89 L CB 0.921 42.999 42.059 0.032 0.000 1.135 89 L HN 0.325 nan 8.230 nan 0.000 0.445 90 V N 4.681 124.541 119.914 -0.090 0.000 2.656 90 V HA 0.488 4.608 4.120 0.000 0.000 0.307 90 V C -0.578 175.414 176.094 -0.170 0.000 1.051 90 V CA -0.876 61.275 62.300 -0.248 0.000 0.893 90 V CB 1.997 33.599 31.823 -0.368 0.000 0.999 90 V HN 0.710 nan 8.190 nan 0.000 0.426 91 K N 3.103 123.397 120.400 -0.176 0.000 2.328 91 K HA 0.704 5.024 4.320 0.000 0.000 0.246 91 K C -0.575 175.966 176.600 -0.098 0.000 0.955 91 K CA -0.957 55.269 56.287 -0.102 0.000 0.817 91 K CB 2.709 35.173 32.500 -0.061 0.000 1.208 91 K HN 0.546 nan 8.250 nan 0.000 0.432 92 R N -0.006 120.455 120.500 -0.065 0.000 2.649 92 R HA 0.225 4.565 4.340 0.000 0.000 0.270 92 R C 0.458 176.739 176.300 -0.031 0.000 1.105 92 R CA -0.221 55.851 56.100 -0.047 0.000 1.193 92 R CB 0.479 30.757 30.300 -0.037 0.000 1.120 92 R HN 0.609 nan 8.270 nan 0.000 0.561 93 T N -0.972 113.571 114.554 -0.019 0.000 2.964 93 T HA 0.169 4.519 4.350 0.000 0.000 0.250 93 T C 1.088 175.782 174.700 -0.009 0.000 0.982 93 T CA 0.368 62.461 62.100 -0.012 0.000 0.959 93 T CB 0.739 69.604 68.868 -0.005 0.000 1.141 93 T HN 0.890 nan 8.240 nan 0.000 0.494 94 G N 2.128 110.924 108.800 -0.008 0.000 2.179 94 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 94 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 94 G C -0.150 174.749 174.900 -0.002 0.000 0.977 94 G CA -0.053 45.043 45.100 -0.006 0.000 0.641 94 G HN 0.504 nan 8.290 nan 0.000 0.533 95 N N 0.130 118.830 118.700 -0.000 0.000 2.321 95 N HA 0.622 5.362 4.740 0.000 0.000 0.299 95 N C -0.124 175.392 175.510 0.010 0.000 1.048 95 N CA -0.721 52.330 53.050 0.002 0.000 0.836 95 N CB 1.151 39.635 38.487 -0.004 0.000 1.269 95 N HN 0.046 nan 8.380 nan 0.000 0.486 96 I N 2.253 122.829 120.570 0.011 0.000 2.337 96 I HA 0.164 4.334 4.170 0.000 0.000 0.291 96 I C 0.299 176.424 176.117 0.013 0.000 1.046 96 I CA -0.724 60.588 61.300 0.019 0.000 1.324 96 I CB 0.338 38.348 38.000 0.016 0.000 1.409 96 I HN 0.258 nan 8.210 nan 0.000 0.494 97 V N 7.261 127.189 119.914 0.024 0.000 2.889 97 V HA -0.187 3.933 4.120 0.000 0.000 0.293 97 V C 0.268 176.356 176.094 -0.012 0.000 1.273 97 V CA 0.747 63.048 62.300 0.001 0.000 1.365 97 V CB -0.828 31.010 31.823 0.026 0.000 0.837 97 V HN 0.909 nan 8.190 nan 0.000 0.492 98 D N 3.717 124.102 120.400 -0.025 0.000 2.732 98 D HA 0.665 5.306 4.640 0.000 0.000 0.229 98 D C -0.645 175.637 176.300 -0.030 0.000 1.152 98 D CA -0.662 53.327 54.000 -0.019 0.000 0.854 98 D CB 2.119 42.911 40.800 -0.013 0.000 1.590 98 D HN 0.536 nan 8.370 nan 0.000 0.468 99 V N -3.101 116.800 119.914 -0.022 0.000 2.823 99 V HA 0.735 4.855 4.120 0.000 0.000 0.312 99 V C -2.945 173.126 176.094 -0.039 0.000 1.072 99 V CA -2.486 59.794 62.300 -0.033 0.000 0.937 99 V CB 1.795 33.602 31.823 -0.026 0.000 1.013 99 V HN 0.362 nan 8.190 nan 0.000 0.430 100 P HA 0.325 nan 4.420 nan 0.000 0.267 100 P C -0.521 176.702 177.300 -0.129 0.000 1.205 100 P CA 0.086 63.136 63.100 -0.085 0.000 0.765 100 P CB 0.922 32.567 31.700 -0.092 0.000 0.828 101 V N 1.191 121.004 119.914 -0.169 0.000 2.531 101 V HA 1.019 5.139 4.120 0.000 0.000 0.301 101 V C 0.027 175.680 176.094 -0.735 0.000 1.034 101 V CA -0.213 61.900 62.300 -0.311 0.000 0.865 101 V CB 1.406 33.177 31.823 -0.087 0.000 0.995 101 V HN 0.809 nan 8.190 nan 0.000 0.424 102 G N 4.318 112.353 108.800 -1.275 0.000 2.335 102 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 102 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 102 G C -3.025 170.853 174.900 -1.704 0.000 1.261 102 G CA 0.147 44.086 45.100 -1.935 0.000 0.871 102 G HN 0.448 nan 8.290 nan 0.000 0.491 103 P HA 0.160 nan 4.420 nan 0.000 0.228 103 P C 1.696 178.838 177.300 -0.264 0.000 1.166 103 P CA 1.226 63.981 63.100 -0.575 0.000 0.812 103 P CB 0.250 31.802 31.700 -0.246 0.000 0.857 104 G N -0.274 108.369 108.800 -0.263 0.000 2.916 104 G HA2 -0.081 3.879 3.960 0.000 0.000 0.205 104 G HA3 -0.081 3.879 3.960 0.000 0.000 0.205 104 G C 1.030 175.861 174.900 -0.115 0.000 1.163 104 G CA 0.228 45.243 45.100 -0.142 0.000 0.821 104 G HN 0.240 nan 8.290 nan 0.000 0.515 105 L N -0.527 120.616 121.223 -0.134 0.000 2.556 105 L HA 0.349 4.689 4.340 0.000 0.000 0.226 105 L C 1.055 177.922 176.870 -0.005 0.000 1.089 105 L CA -0.278 54.516 54.840 -0.076 0.000 0.864 105 L CB 0.055 42.054 42.059 -0.100 0.000 1.067 105 L HN 0.075 nan 8.230 nan 0.000 0.477 106 L N 0.455 121.699 121.223 0.035 0.000 2.506 106 L HA 0.061 4.401 4.340 0.000 0.000 0.281 106 L C 1.489 178.389 176.870 0.049 0.000 1.228 106 L CA 0.877 55.779 54.840 0.102 0.000 0.850 106 L CB -0.086 42.092 42.059 0.199 0.000 1.110 106 L HN 0.366 nan 8.230 nan 0.000 0.496 107 G N 1.352 110.170 108.800 0.030 0.000 2.180 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 107 G C 0.336 175.230 174.900 -0.009 0.000 0.989 107 G CA 0.061 45.157 45.100 -0.007 0.000 0.692 107 G HN 0.493 nan 8.290 nan 0.000 0.526 108 R N -1.256 119.243 120.500 -0.002 0.000 2.888 108 R HA 0.747 5.087 4.340 0.000 0.000 0.266 108 R C -0.649 175.650 176.300 -0.002 0.000 1.020 108 R CA -0.773 55.323 56.100 -0.007 0.000 0.963 108 R CB 1.954 32.246 30.300 -0.013 0.000 1.197 108 R HN 0.219 nan 8.270 nan 0.000 0.481 109 V N 1.972 121.884 119.914 -0.003 0.000 2.444 109 V HA 0.464 4.584 4.120 0.000 0.000 0.294 109 V C -0.046 176.050 176.094 0.003 0.000 1.022 109 V CA -0.749 61.554 62.300 0.006 0.000 0.850 109 V CB 1.727 33.554 31.823 0.007 0.000 0.992 109 V HN 0.606 nan 8.190 nan 0.000 0.426 110 V N 1.199 121.117 119.914 0.006 0.000 3.126 110 V HA 0.818 4.938 4.120 0.000 0.000 0.314 110 V C -0.341 175.759 176.094 0.011 0.000 1.138 110 V CA -0.733 61.568 62.300 0.001 0.000 1.034 110 V CB 2.158 33.974 31.823 -0.012 0.000 1.075 110 V HN 0.771 nan 8.190 nan 0.000 0.442 111 D N 1.542 121.947 120.400 0.007 0.000 2.481 111 D HA 0.492 5.132 4.640 0.000 0.000 0.283 111 D C 1.194 177.503 176.300 0.015 0.000 1.192 111 D CA 0.194 54.205 54.000 0.019 0.000 1.100 111 D CB 1.010 41.823 40.800 0.021 0.000 1.166 111 D HN 0.782 nan 8.370 nan 0.000 0.584 112 A N -0.770 122.065 122.820 0.025 0.000 1.970 112 A HA 0.081 4.401 4.320 0.000 0.000 0.216 112 A C 2.387 179.961 177.584 -0.017 0.000 1.170 112 A CA 0.597 52.650 52.037 0.028 0.000 0.645 112 A CB -0.778 18.269 19.000 0.079 0.000 0.816 112 A HN 0.438 nan 8.150 nan 0.000 0.447 113 L N -1.249 119.943 121.223 -0.052 0.000 2.591 113 L HA 0.231 4.571 4.340 0.000 0.000 0.228 113 L C 1.681 178.511 176.870 -0.066 0.000 1.133 113 L CA 0.570 55.352 54.840 -0.098 0.000 0.880 113 L CB -0.061 41.911 42.059 -0.146 0.000 1.033 113 L HN 0.550 nan 8.230 nan 0.000 0.450 114 G N -0.513 108.261 108.800 -0.043 0.000 2.175 114 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 114 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 114 G C 0.095 174.972 174.900 -0.039 0.000 0.982 114 G CA -0.281 44.795 45.100 -0.041 0.000 0.641 114 G HN 0.363 nan 8.290 nan 0.000 0.527 115 N N 2.453 121.131 118.700 -0.036 0.000 2.520 115 N HA 0.405 5.145 4.740 0.000 0.000 0.273 115 N C -2.299 173.199 175.510 -0.020 0.000 1.155 115 N CA -1.166 51.866 53.050 -0.029 0.000 0.967 115 N CB 0.990 39.461 38.487 -0.028 0.000 1.092 115 N HN 0.231 nan 8.380 nan 0.000 0.457 116 P HA 0.074 nan 4.420 nan 0.000 0.268 116 P C 0.464 177.760 177.300 -0.007 0.000 1.204 116 P CA 0.150 63.242 63.100 -0.014 0.000 0.768 116 P CB 0.610 32.300 31.700 -0.016 0.000 0.842 117 I N -0.669 119.900 120.570 -0.002 0.000 4.442 117 I HA 0.131 4.301 4.170 0.000 0.000 0.331 117 I C 0.971 177.089 176.117 0.002 0.000 1.364 117 I CA -0.207 61.095 61.300 0.003 0.000 1.207 117 I CB 0.170 38.176 38.000 0.010 0.000 1.298 117 I HN 0.087 nan 8.210 nan 0.000 0.463 118 D N 2.422 122.821 120.400 -0.001 0.000 2.234 118 D HA 0.030 4.670 4.640 0.000 0.000 0.205 118 D C 1.469 177.766 176.300 -0.004 0.000 0.962 118 D CA 1.183 55.181 54.000 -0.003 0.000 0.855 118 D CB -0.093 40.703 40.800 -0.006 0.000 0.951 118 D HN 0.493 nan 8.370 nan 0.000 0.500 119 G N 0.793 109.590 108.800 -0.005 0.000 2.600 119 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 119 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 119 G C 0.182 175.077 174.900 -0.007 0.000 1.142 119 G CA 0.011 45.108 45.100 -0.006 0.000 0.994 119 G HN 0.376 nan 8.290 nan 0.000 0.511 120 K N -0.302 120.093 120.400 -0.009 0.000 2.619 120 K HA 0.471 4.792 4.320 0.000 0.000 0.201 120 K C 1.316 177.910 176.600 -0.011 0.000 1.090 120 K CA 0.209 56.490 56.287 -0.010 0.000 1.063 120 K CB 1.005 33.498 32.500 -0.011 0.000 0.810 120 K HN 1.678 nan 8.250 nan 0.000 0.506 121 G N 2.327 111.120 108.800 -0.011 0.000 2.499 121 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 121 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 121 G C -2.747 172.143 174.900 -0.015 0.000 1.251 121 G CA -0.924 44.169 45.100 -0.012 0.000 0.917 121 G HN 0.102 nan 8.290 nan 0.000 0.580 122 P HA 0.666 nan 4.420 nan 0.000 0.281 122 P C -0.035 177.248 177.300 -0.029 0.000 1.281 122 P CA -0.699 62.387 63.100 -0.023 0.000 0.811 122 P CB 0.658 32.345 31.700 -0.022 0.000 1.154 123 I N -3.042 117.505 120.570 -0.038 0.000 2.648 123 I HA 0.502 4.672 4.170 0.000 0.000 0.304 123 I C -0.846 175.236 176.117 -0.059 0.000 1.009 123 I CA -0.987 60.283 61.300 -0.050 0.000 1.114 123 I CB 1.529 39.493 38.000 -0.060 0.000 1.293 123 I HN -0.014 nan 8.210 nan 0.000 0.449 124 D N 4.752 125.111 120.400 -0.069 0.000 2.551 124 D HA 0.351 4.991 4.640 0.000 0.000 0.223 124 D C 0.377 176.612 176.300 -0.109 0.000 1.144 124 D CA 0.115 54.070 54.000 -0.075 0.000 1.025 124 D CB 0.519 41.279 40.800 -0.066 0.000 1.085 124 D HN 0.717 nan 8.370 nan 0.000 0.506 125 A N 1.591 124.352 122.820 -0.098 0.000 2.515 125 A HA 0.403 4.723 4.320 0.000 0.000 0.263 125 A C 0.982 178.503 177.584 -0.106 0.000 1.096 125 A CA -0.312 51.655 52.037 -0.117 0.000 0.769 125 A CB 0.220 19.169 19.000 -0.085 0.000 1.040 125 A HN 0.492 nan 8.150 nan 0.000 0.505 126 A N 3.214 125.944 122.820 -0.149 0.000 3.181 126 A HA 0.611 4.931 4.320 0.000 0.000 0.293 126 A C 0.924 178.494 177.584 -0.023 0.000 1.346 126 A CA 0.462 52.452 52.037 -0.079 0.000 1.018 126 A CB -1.034 17.917 19.000 -0.081 0.000 1.093 126 A HN 2.708 nan 8.150 nan 0.000 0.629 127 G N -0.128 108.653 108.800 -0.032 0.000 2.479 127 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 127 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 127 G C -0.922 173.965 174.900 -0.021 0.000 1.295 127 G CA -1.103 43.996 45.100 -0.002 0.000 0.922 127 G HN 0.626 nan 8.290 nan 0.000 0.582 128 R N -0.482 120.017 120.500 -0.002 0.000 2.725 128 R HA 0.785 5.125 4.340 0.000 0.000 0.277 128 R C -0.703 175.604 176.300 0.012 0.000 0.987 128 R CA -0.756 55.339 56.100 -0.008 0.000 0.901 128 R CB 2.335 32.625 30.300 -0.017 0.000 1.207 128 R HN 0.622 nan 8.270 nan 0.000 0.463 129 S N 0.787 116.495 115.700 0.013 0.000 2.599 129 S HA 0.497 4.967 4.470 0.000 0.000 0.287 129 S C -0.354 174.256 174.600 0.016 0.000 1.105 129 S CA -0.939 57.276 58.200 0.026 0.000 0.899 129 S CB 2.093 65.323 63.200 0.049 0.000 1.100 129 S HN 0.401 nan 8.310 nan 0.000 0.482 130 R N 0.190 120.701 120.500 0.017 0.000 2.893 130 R HA 0.309 4.649 4.340 0.000 0.000 0.279 130 R C 1.376 177.685 176.300 0.015 0.000 1.076 130 R CA 0.311 56.417 56.100 0.010 0.000 1.203 130 R CB 0.049 30.354 30.300 0.008 0.000 1.137 130 R HN 0.778 nan 8.270 nan 0.000 0.541 131 A N 0.947 123.767 122.820 -0.001 0.000 1.855 131 A HA -0.046 4.274 4.320 0.000 0.000 0.213 131 A C 0.399 177.986 177.584 0.004 0.000 1.195 131 A CA 0.913 52.950 52.037 -0.001 0.000 0.610 131 A CB 0.127 19.094 19.000 -0.053 0.000 0.837 131 A HN 0.497 nan 8.150 nan 0.000 0.444 132 Q N 0.970 120.737 119.800 -0.055 0.000 2.441 132 Q HA 0.410 4.750 4.340 0.000 0.000 0.234 132 Q C -1.086 174.918 176.000 0.007 0.000 1.078 132 Q CA -0.000 55.770 55.803 -0.056 0.000 0.907 132 Q CB 1.004 29.665 28.738 -0.129 0.000 1.269 132 Q HN 0.223 nan 8.270 nan 0.000 0.502 133 V N 2.761 122.703 119.914 0.046 0.000 2.539 133 V HA 0.265 4.385 4.120 0.000 0.000 0.292 133 V C 0.496 176.613 176.094 0.037 0.000 1.045 133 V CA -0.753 61.572 62.300 0.042 0.000 0.945 133 V CB 1.682 33.537 31.823 0.052 0.000 0.993 133 V HN 0.535 nan 8.190 nan 0.000 0.464 134 K N 2.621 123.039 120.400 0.031 0.000 2.270 134 K HA 0.577 4.897 4.320 0.000 0.000 0.276 134 K C 0.206 176.823 176.600 0.027 0.000 1.023 134 K CA -0.162 56.144 56.287 0.030 0.000 0.955 134 K CB 1.058 33.577 32.500 0.031 0.000 0.975 134 K HN 0.843 nan 8.250 nan 0.000 0.471 135 A N 4.043 126.877 122.820 0.024 0.000 2.366 135 A HA 0.284 4.604 4.320 0.000 0.000 0.249 135 A C -2.120 175.475 177.584 0.019 0.000 1.084 135 A CA -1.217 50.831 52.037 0.018 0.000 0.794 135 A CB -0.434 18.572 19.000 0.010 0.000 1.034 135 A HN 0.461 nan 8.150 nan 0.000 0.491 136 P HA 0.222 nan 4.420 nan 0.000 0.264 136 P C 0.624 177.934 177.300 0.016 0.000 1.193 136 P CA 0.567 63.676 63.100 0.016 0.000 0.763 136 P CB 0.440 32.148 31.700 0.015 0.000 0.810 137 G N 2.402 111.212 108.800 0.016 0.000 2.631 137 G HA2 0.056 4.016 3.960 0.000 0.000 0.271 137 G HA3 0.056 4.016 3.960 0.000 0.000 0.271 137 G C 1.067 175.977 174.900 0.016 0.000 1.302 137 G CA -0.558 44.553 45.100 0.017 0.000 1.002 137 G HN 0.399 nan 8.290 nan 0.000 0.519 138 I N -0.416 120.164 120.570 0.016 0.000 2.493 138 I HA -0.054 4.116 4.170 0.000 0.000 0.254 138 I C 2.457 178.582 176.117 0.013 0.000 1.160 138 I CA 0.754 62.064 61.300 0.015 0.000 1.445 138 I CB -0.957 37.052 38.000 0.016 0.000 1.086 138 I HN 0.296 nan 8.210 nan 0.000 0.433 139 L N 1.776 123.007 121.223 0.012 0.000 2.084 139 L HA 0.091 4.431 4.340 0.000 0.000 0.202 139 L C -1.142 175.734 176.870 0.011 0.000 1.074 139 L CA 1.496 56.342 54.840 0.011 0.000 0.757 139 L CB -1.513 40.551 42.059 0.009 0.000 0.918 139 L HN 0.074 nan 8.230 nan 0.000 0.444 140 P HA 0.191 nan 4.420 nan 0.000 0.230 140 P C -1.036 176.273 177.300 0.014 0.000 1.791 140 P CA 0.307 63.413 63.100 0.011 0.000 1.020 140 P CB -0.039 31.666 31.700 0.009 0.000 1.977 141 R N 0.748 121.258 120.500 0.016 0.000 2.739 141 R HA 0.583 4.923 4.340 0.000 0.000 0.271 141 R C -0.283 176.033 176.300 0.026 0.000 1.010 141 R CA -0.905 55.207 56.100 0.020 0.000 0.897 141 R CB 2.377 32.686 30.300 0.016 0.000 1.236 141 R HN 0.032 nan 8.270 nan 0.000 0.466 142 R N 0.110 120.631 120.500 0.035 0.000 2.888 142 R HA 0.465 4.806 4.340 0.000 0.000 0.266 142 R C -0.705 175.632 176.300 0.061 0.000 1.020 142 R CA -0.885 55.248 56.100 0.054 0.000 0.963 142 R CB 2.296 32.648 30.300 0.087 0.000 1.197 142 R HN 0.617 nan 8.270 nan 0.000 0.481 143 S N 0.519 116.269 115.700 0.084 0.000 2.562 143 S HA 0.115 4.585 4.470 0.000 0.000 0.281 143 S C 0.236 174.921 174.600 0.143 0.000 1.333 143 S CA -0.598 57.656 58.200 0.090 0.000 1.052 143 S CB 0.765 64.011 63.200 0.076 0.000 0.884 143 S HN 0.254 nan 8.310 nan 0.000 0.506 144 V N 5.299 125.242 119.914 0.047 0.000 2.439 144 V HA 0.160 4.280 4.120 0.000 0.000 0.271 144 V C 1.222 177.310 176.094 -0.011 0.000 1.040 144 V CA 0.034 62.306 62.300 -0.048 0.000 1.002 144 V CB -0.426 31.358 31.823 -0.066 0.000 1.000 144 V HN 1.065 nan 8.190 nan 0.000 0.477 145 H N 2.039 121.072 119.070 -0.063 0.000 3.067 145 H HA 0.300 4.856 4.556 0.000 0.000 0.241 145 H C 0.362 175.641 175.328 -0.081 0.000 0.961 145 H CA -0.444 55.569 56.048 -0.060 0.000 1.123 145 H CB 0.651 30.384 29.762 -0.050 0.000 1.448 145 H HN 0.561 nan 8.280 nan 0.000 0.457 146 E N 4.346 124.255 120.200 -0.486 0.000 2.220 146 E HA 0.183 4.533 4.350 0.000 0.000 0.272 146 E C -2.414 174.039 176.600 -0.244 0.000 1.099 146 E CA -1.869 54.339 56.400 -0.320 0.000 0.907 146 E CB 1.027 30.455 29.700 -0.453 0.000 1.022 146 E HN 0.319 nan 8.360 nan 0.000 0.428 147 P HA 0.029 nan 4.420 nan 0.000 0.279 147 P C -0.760 176.416 177.300 -0.206 0.000 1.239 147 P CA -0.310 62.700 63.100 -0.149 0.000 0.789 147 P CB 0.799 32.441 31.700 -0.098 0.000 0.933 148 V N 4.591 124.401 119.914 -0.174 0.000 2.320 148 V HA 0.108 4.228 4.120 0.000 0.000 0.265 148 V C 0.688 176.694 176.094 -0.146 0.000 1.048 148 V CA -0.189 61.992 62.300 -0.198 0.000 0.865 148 V CB -0.067 31.669 31.823 -0.145 0.000 1.043 148 V HN 0.482 nan 8.190 nan 0.000 0.474 149 Q N 2.661 122.344 119.800 -0.195 0.000 2.465 149 Q HA 0.016 4.356 4.340 0.000 0.000 0.237 149 Q C 1.599 177.626 176.000 0.046 0.000 1.288 149 Q CA 0.283 56.066 55.803 -0.033 0.000 0.888 149 Q CB 0.257 29.048 28.738 0.088 0.000 1.570 149 Q HN 0.974 nan 8.270 nan 0.000 0.532 150 T N -1.821 112.748 114.554 0.024 0.000 2.881 150 T HA -0.067 4.283 4.350 0.000 0.000 0.270 150 T C 1.498 176.239 174.700 0.069 0.000 1.068 150 T CA 0.906 63.029 62.100 0.038 0.000 1.131 150 T CB -0.014 68.863 68.868 0.014 0.000 0.871 150 T HN 0.780 nan 8.240 nan 0.000 0.479 151 G N 1.026 109.875 108.800 0.081 0.000 2.234 151 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 151 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 151 G C -0.015 174.912 174.900 0.046 0.000 0.997 151 G CA -0.032 45.116 45.100 0.079 0.000 0.623 151 G HN 0.639 nan 8.290 nan 0.000 0.514 152 L N 1.309 122.551 121.223 0.031 0.000 2.313 152 L HA 0.364 4.704 4.340 0.000 0.000 0.282 152 L C 1.817 178.700 176.870 0.020 0.000 1.092 152 L CA -0.479 54.372 54.840 0.018 0.000 0.831 152 L CB 1.012 43.075 42.059 0.007 0.000 1.159 152 L HN 0.114 nan 8.230 nan 0.000 0.442 153 K N 2.677 123.088 120.400 0.019 0.000 2.001 153 K HA -0.251 4.069 4.320 0.000 0.000 0.214 153 K C 2.042 178.650 176.600 0.014 0.000 1.050 153 K CA 1.893 58.191 56.287 0.018 0.000 0.934 153 K CB -0.220 32.288 32.500 0.014 0.000 0.718 153 K HN 0.823 nan 8.250 nan 0.000 0.443 154 A N 0.992 123.818 122.820 0.011 0.000 1.865 154 A HA -0.163 4.157 4.320 0.000 0.000 0.217 154 A C 2.436 180.029 177.584 0.015 0.000 1.191 154 A CA 1.867 53.911 52.037 0.012 0.000 0.623 154 A CB -0.901 18.108 19.000 0.013 0.000 0.826 154 A HN 0.095 nan 8.150 nan 0.000 0.444 155 V N 0.734 120.656 119.914 0.015 0.000 2.220 155 V HA -0.274 3.846 4.120 0.000 0.000 0.246 155 V C 2.215 178.316 176.094 0.012 0.000 1.049 155 V CA 2.394 64.703 62.300 0.014 0.000 1.003 155 V CB -0.951 30.879 31.823 0.011 0.000 0.634 155 V HN 0.510 nan 8.190 nan 0.000 0.444 156 D N 0.189 120.597 120.400 0.013 0.000 2.218 156 D HA -0.093 4.547 4.640 0.000 0.000 0.204 156 D C 1.936 178.243 176.300 0.013 0.000 0.976 156 D CA 1.595 55.602 54.000 0.011 0.000 0.853 156 D CB -0.149 40.662 40.800 0.019 0.000 0.939 156 D HN 0.491 nan 8.370 nan 0.000 0.481 157 A N -0.725 122.104 122.820 0.015 0.000 2.195 157 A HA 0.186 4.506 4.320 0.000 0.000 0.210 157 A C 1.982 179.575 177.584 0.014 0.000 1.165 157 A CA 0.234 52.279 52.037 0.014 0.000 0.806 157 A CB 0.194 19.201 19.000 0.011 0.000 0.847 157 A HN 0.165 nan 8.150 nan 0.000 0.482 158 L N -1.229 120.004 121.223 0.016 0.000 2.641 158 L HA 0.162 4.502 4.340 0.000 0.000 0.207 158 L C 0.164 177.046 176.870 0.020 0.000 1.049 158 L CA 0.393 55.246 54.840 0.021 0.000 0.866 158 L CB 0.569 42.644 42.059 0.027 0.000 1.264 158 L HN 0.141 nan 8.230 nan 0.000 0.483 159 V N -1.177 118.748 119.914 0.019 0.000 2.225 159 V HA 0.429 4.549 4.120 0.000 0.000 0.264 159 V C -2.720 173.378 176.094 0.007 0.000 1.067 159 V CA -2.090 60.219 62.300 0.016 0.000 0.903 159 V CB -0.137 31.699 31.823 0.022 0.000 1.136 159 V HN -0.039 nan 8.190 nan 0.000 0.456 160 P HA 0.266 nan 4.420 nan 0.000 0.267 160 P C -0.192 177.097 177.300 -0.019 0.000 1.205 160 P CA 0.256 63.350 63.100 -0.009 0.000 0.765 160 P CB 0.653 32.347 31.700 -0.009 0.000 0.828 161 I N 2.096 122.648 120.570 -0.030 0.000 2.566 161 I HA 0.590 4.760 4.170 0.000 0.000 0.303 161 I C 1.128 177.204 176.117 -0.068 0.000 0.983 161 I CA -0.333 60.942 61.300 -0.042 0.000 1.235 161 I CB 0.940 38.916 38.000 -0.041 0.000 1.386 161 I HN 0.372 nan 8.210 nan 0.000 0.494 162 G N 3.739 112.492 108.800 -0.078 0.000 2.569 162 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 162 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 162 G C -0.739 174.078 174.900 -0.138 0.000 1.269 162 G CA -0.916 44.115 45.100 -0.115 0.000 0.959 162 G HN 0.487 nan 8.290 nan 0.000 0.478 163 R N 0.176 120.554 120.500 -0.203 0.000 2.220 163 R HA 0.460 4.800 4.340 0.000 0.000 0.340 163 R C 0.777 176.968 176.300 -0.182 0.000 1.076 163 R CA 0.665 56.634 56.100 -0.218 0.000 0.920 163 R CB 0.925 31.019 30.300 -0.343 0.000 1.062 163 R HN 1.193 nan 8.270 nan 0.000 0.469 164 G N 1.945 110.682 108.800 -0.104 0.000 2.135 164 G HA2 -0.235 3.725 3.960 0.000 0.000 0.183 164 G HA3 -0.235 3.725 3.960 0.000 0.000 0.183 164 G C -0.201 174.669 174.900 -0.049 0.000 1.004 164 G CA -0.313 44.748 45.100 -0.064 0.000 0.677 164 G HN 0.559 nan 8.290 nan 0.000 0.512 165 Q N -0.536 119.235 119.800 -0.048 0.000 2.399 165 Q HA 0.744 5.084 4.340 0.000 0.000 0.276 165 Q C -0.470 175.518 176.000 -0.019 0.000 1.098 165 Q CA -1.127 54.655 55.803 -0.035 0.000 0.827 165 Q CB 1.404 30.116 28.738 -0.044 0.000 1.386 165 Q HN 0.320 nan 8.270 nan 0.000 0.443 166 R N 1.808 122.300 120.500 -0.014 0.000 2.343 166 R HA 0.313 4.653 4.340 0.000 0.000 0.320 166 R C -1.301 174.995 176.300 -0.006 0.000 0.956 166 R CA -0.502 55.593 56.100 -0.007 0.000 0.836 166 R CB 1.515 31.806 30.300 -0.015 0.000 1.151 166 R HN 0.453 nan 8.270 nan 0.000 0.450 167 E N 3.208 123.408 120.200 0.001 0.000 2.216 167 E HA 0.194 4.544 4.350 0.000 0.000 0.260 167 E C -1.560 175.047 176.600 0.011 0.000 0.880 167 E CA -0.871 55.532 56.400 0.004 0.000 0.765 167 E CB 1.076 30.777 29.700 0.002 0.000 1.174 167 E HN 0.323 nan 8.360 nan 0.000 0.417 168 L N 5.506 126.736 121.223 0.010 0.000 2.367 168 L HA 0.414 4.754 4.340 0.000 0.000 0.275 168 L C -0.773 176.114 176.870 0.028 0.000 1.129 168 L CA 0.270 55.118 54.840 0.013 0.000 0.839 168 L CB 0.418 42.480 42.059 0.005 0.000 1.133 168 L HN 0.658 nan 8.230 nan 0.000 0.453 169 I N 7.265 127.850 120.570 0.026 0.000 2.306 169 I HA 0.353 4.523 4.170 0.000 0.000 0.288 169 I C -0.351 175.787 176.117 0.034 0.000 1.036 169 I CA -0.131 61.185 61.300 0.027 0.000 1.221 169 I CB 0.881 38.890 38.000 0.015 0.000 1.385 169 I HN 0.553 nan 8.210 nan 0.000 0.472 170 I N 5.620 126.230 120.570 0.066 0.000 2.533 170 I HA 0.846 5.016 4.170 0.000 0.000 0.290 170 I C -0.333 175.835 176.117 0.084 0.000 1.056 170 I CA 0.002 61.365 61.300 0.105 0.000 1.057 170 I CB 1.888 39.989 38.000 0.169 0.000 1.240 170 I HN 0.668 nan 8.210 nan 0.000 0.423 171 G N 4.641 113.449 108.800 0.014 0.000 2.349 171 G HA2 0.238 4.198 3.960 0.000 0.000 0.294 171 G HA3 0.238 4.198 3.960 0.000 0.000 0.294 171 G C -1.989 172.868 174.900 -0.071 0.000 1.380 171 G CA -0.736 44.272 45.100 -0.153 0.000 0.811 171 G HN 0.523 nan 8.290 nan 0.000 0.519 172 D N -0.084 120.251 120.400 -0.108 0.000 2.384 172 D HA 0.452 5.092 4.640 0.000 0.000 0.244 172 D C 1.159 177.422 176.300 -0.062 0.000 1.251 172 D CA -0.131 53.843 54.000 -0.044 0.000 0.961 172 D CB 0.440 41.224 40.800 -0.027 0.000 1.116 172 D HN 0.644 nan 8.370 nan 0.000 0.484 173 R N 0.500 120.981 120.500 -0.032 0.000 2.643 173 R HA 0.119 4.459 4.340 0.000 0.000 0.270 173 R C -0.298 175.950 176.300 -0.086 0.000 1.061 173 R CA -0.398 55.677 56.100 -0.041 0.000 1.107 173 R CB 0.222 30.517 30.300 -0.008 0.000 0.999 173 R HN 0.186 nan 8.270 nan 0.000 0.460 174 Q N -0.358 119.370 119.800 -0.120 0.000 2.494 174 Q HA -0.170 4.170 4.340 0.000 0.000 0.272 174 Q C 0.381 176.127 176.000 -0.423 0.000 1.145 174 Q CA 1.810 57.489 55.803 -0.206 0.000 0.943 174 Q CB -2.221 26.444 28.738 -0.121 0.000 1.338 174 Q HN 1.033 nan 8.270 nan 0.000 0.492 175 T N -4.826 109.502 114.554 -0.376 0.000 3.040 175 T HA 0.435 4.785 4.350 0.000 0.000 0.250 175 T C 1.131 175.557 174.700 -0.457 0.000 1.058 175 T CA 0.866 62.672 62.100 -0.490 0.000 0.988 175 T CB 0.899 69.593 68.868 -0.290 0.000 0.993 175 T HN 0.981 nan 8.240 nan 0.000 0.519 176 G N 1.942 110.540 108.800 -0.338 0.000 2.207 176 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 176 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 176 G C 0.564 175.390 174.900 -0.123 0.000 1.053 176 G CA 0.210 45.183 45.100 -0.212 0.000 0.764 176 G HN 0.510 nan 8.290 nan 0.000 0.495 177 K N -0.703 119.635 120.400 -0.103 0.000 2.057 177 K HA -0.039 4.281 4.320 0.000 0.000 0.206 177 K C 2.542 179.130 176.600 -0.020 0.000 1.050 177 K CA 1.717 57.970 56.287 -0.057 0.000 0.935 177 K CB -0.201 32.273 32.500 -0.043 0.000 0.715 177 K HN 0.333 nan 8.250 nan 0.000 0.439 178 T N 1.278 115.829 114.554 -0.005 0.000 2.833 178 T HA -0.107 4.243 4.350 0.000 0.000 0.269 178 T C 1.976 176.679 174.700 0.005 0.000 1.054 178 T CA 1.221 63.348 62.100 0.045 0.000 1.135 178 T CB -0.170 68.739 68.868 0.069 0.000 0.869 178 T HN 0.307 nan 8.240 nan 0.000 0.466 179 A N 1.040 123.830 122.820 -0.051 0.000 1.930 179 A HA -0.014 4.306 4.320 0.000 0.000 0.217 179 A C 2.546 180.069 177.584 -0.102 0.000 1.175 179 A CA 1.147 53.118 52.037 -0.110 0.000 0.627 179 A CB -0.859 18.065 19.000 -0.127 0.000 0.815 179 A HN 0.371 nan 8.150 nan 0.000 0.443 180 V N -0.210 119.668 119.914 -0.059 0.000 2.427 180 V HA -0.209 3.911 4.120 0.000 0.000 0.248 180 V C 2.976 179.058 176.094 -0.021 0.000 1.051 180 V CA 1.874 64.149 62.300 -0.041 0.000 1.048 180 V CB -1.204 30.604 31.823 -0.025 0.000 0.666 180 V HN 0.601 nan 8.190 nan 0.000 0.456 181 A N -0.198 122.624 122.820 0.005 0.000 1.872 181 A HA -0.112 4.208 4.320 0.000 0.000 0.214 181 A C 2.137 179.743 177.584 0.037 0.000 1.187 181 A CA 1.652 53.711 52.037 0.037 0.000 0.614 181 A CB -0.562 18.486 19.000 0.080 0.000 0.826 181 A HN 0.407 nan 8.150 nan 0.000 0.442 182 L N 0.500 121.732 121.223 0.016 0.000 1.990 182 L HA -0.227 4.113 4.340 0.000 0.000 0.213 182 L C 1.674 178.517 176.870 -0.045 0.000 1.072 182 L CA 2.671 57.498 54.840 -0.021 0.000 0.755 182 L CB -0.761 41.261 42.059 -0.062 0.000 0.889 182 L HN 0.377 nan 8.230 nan 0.000 0.432 183 D N -1.410 118.935 120.400 -0.092 0.000 2.149 183 D HA -0.168 4.472 4.640 0.000 0.000 0.198 183 D C 2.102 178.396 176.300 -0.010 0.000 0.990 183 D CA 1.685 55.634 54.000 -0.084 0.000 0.839 183 D CB -0.295 40.436 40.800 -0.114 0.000 0.948 183 D HN 0.383 nan 8.370 nan 0.000 0.460 184 T N 0.934 115.492 114.554 0.006 0.000 2.708 184 T HA -0.088 4.262 4.350 0.000 0.000 0.266 184 T C 1.930 176.668 174.700 0.063 0.000 1.037 184 T CA 0.461 62.582 62.100 0.035 0.000 1.146 184 T CB -0.042 68.840 68.868 0.023 0.000 0.865 184 T HN 0.087 nan 8.240 nan 0.000 0.435 185 I N 1.368 121.978 120.570 0.066 0.000 2.163 185 I HA -0.121 4.049 4.170 0.000 0.000 0.243 185 I C 2.377 178.592 176.117 0.162 0.000 1.085 185 I CA 1.437 62.805 61.300 0.113 0.000 1.347 185 I CB -1.375 36.683 38.000 0.097 0.000 1.044 185 I HN 0.284 nan 8.210 nan 0.000 0.408 186 L N 0.319 121.598 121.223 0.094 0.000 2.046 186 L HA -0.209 4.131 4.340 0.000 0.000 0.208 186 L C 2.182 179.134 176.870 0.136 0.000 1.077 186 L CA 1.528 56.426 54.840 0.096 0.000 0.747 186 L CB -0.786 41.249 42.059 -0.039 0.000 0.896 186 L HN 0.294 nan 8.230 nan 0.000 0.432 187 N N -0.342 118.428 118.700 0.116 0.000 2.520 187 N HA -0.164 4.576 4.740 0.000 0.000 0.185 187 N C 1.639 177.290 175.510 0.234 0.000 1.068 187 N CA 0.552 53.685 53.050 0.138 0.000 0.911 187 N CB 0.133 38.705 38.487 0.142 0.000 0.961 187 N HN 0.199 nan 8.380 nan 0.000 0.446 188 Q N -0.045 119.892 119.800 0.228 0.000 2.466 188 Q HA -0.036 4.304 4.340 0.000 0.000 0.210 188 Q C 1.267 177.303 176.000 0.061 0.000 0.961 188 Q CA 0.315 56.269 55.803 0.252 0.000 0.953 188 Q CB 0.074 28.817 28.738 0.009 0.000 1.011 188 Q HN 0.500 nan 8.270 nan 0.000 0.516 189 K N 0.846 121.281 120.400 0.059 0.000 2.217 189 K HA -0.053 4.267 4.320 0.000 0.000 0.202 189 K C 1.653 178.175 176.600 -0.130 0.000 1.051 189 K CA 0.464 56.763 56.287 0.019 0.000 0.952 189 K CB 0.231 32.805 32.500 0.123 0.000 0.736 189 K HN 0.080 nan 8.250 nan 0.000 0.453 190 R N -0.638 119.660 120.500 -0.336 0.000 2.127 190 R HA -0.137 4.203 4.340 0.000 0.000 0.238 190 R C 1.501 177.372 176.300 -0.716 0.000 1.134 190 R CA 1.597 57.246 56.100 -0.753 0.000 0.975 190 R CB -0.034 29.340 30.300 -1.543 0.000 0.865 190 R HN 0.429 nan 8.270 nan 0.000 0.447 191 W N -1.018 120.213 121.300 -0.114 0.000 2.871 191 W HA 0.216 4.876 4.660 0.000 0.000 0.267 191 W C 1.170 177.586 176.519 -0.171 0.000 1.180 191 W CA -0.595 56.679 57.345 -0.117 0.000 1.463 191 W CB -0.259 29.135 29.460 -0.109 0.000 0.966 191 W HN 0.038 nan 8.180 nan 0.000 0.605 192 N N 1.285 119.947 118.700 -0.064 0.000 2.381 192 N HA -0.112 4.628 4.740 0.000 0.000 0.182 192 N C 1.051 176.503 175.510 -0.098 0.000 1.025 192 N CA 0.991 53.882 53.050 -0.266 0.000 0.888 192 N CB -0.380 37.620 38.487 -0.812 0.000 0.965 192 N HN 0.134 nan 8.380 nan 0.000 0.438 193 N N 0.099 118.774 118.700 -0.042 0.000 2.373 193 N HA 0.040 4.780 4.740 0.000 0.000 0.181 193 N C 1.035 176.543 175.510 -0.003 0.000 1.082 193 N CA 0.081 53.131 53.050 -0.001 0.000 0.885 193 N CB 0.145 38.632 38.487 0.000 0.000 0.977 193 N HN 0.118 nan 8.380 nan 0.000 0.462 194 G N -0.337 108.459 108.800 -0.006 0.000 2.611 194 G HA2 0.167 4.127 3.960 0.000 0.000 0.273 194 G HA3 0.167 4.127 3.960 0.000 0.000 0.273 194 G C 0.702 175.621 174.900 0.032 0.000 1.305 194 G CA -0.248 44.860 45.100 0.012 0.000 1.010 194 G HN 0.100 nan 8.290 nan 0.000 0.509 195 S N -0.985 114.738 115.700 0.038 0.000 2.470 195 S HA 0.056 4.526 4.470 0.000 0.000 0.222 195 S C 0.755 175.389 174.600 0.056 0.000 1.024 195 S CA -0.016 58.211 58.200 0.044 0.000 0.931 195 S CB 0.031 63.252 63.200 0.036 0.000 0.791 195 S HN 0.659 nan 8.310 nan 0.000 0.513 196 D N 1.666 122.105 120.400 0.064 0.000 2.414 196 D HA 0.105 4.745 4.640 0.000 0.000 0.242 196 D C 0.604 176.951 176.300 0.078 0.000 1.129 196 D CA 0.312 54.355 54.000 0.072 0.000 0.885 196 D CB 0.995 41.846 40.800 0.086 0.000 1.198 196 D HN 0.020 nan 8.370 nan 0.000 0.437 197 E N 0.298 120.541 120.200 0.072 0.000 2.498 197 E HA 0.020 4.370 4.350 0.000 0.000 0.203 197 E C 1.319 177.954 176.600 0.058 0.000 1.013 197 E CA 0.158 56.603 56.400 0.076 0.000 0.927 197 E CB 0.199 29.938 29.700 0.065 0.000 1.012 197 E HN 0.344 nan 8.360 nan 0.000 0.482 198 S N -0.700 115.050 115.700 0.083 0.000 2.528 198 S HA 0.103 4.573 4.470 0.000 0.000 0.219 198 S C 1.472 176.175 174.600 0.173 0.000 0.985 198 S CA 0.070 58.359 58.200 0.147 0.000 0.914 198 S CB 0.109 63.386 63.200 0.130 0.000 0.776 198 S HN 0.071 nan 8.310 nan 0.000 0.526 199 K N 0.629 121.085 120.400 0.094 0.000 2.358 199 K HA 0.260 4.580 4.320 0.000 0.000 0.200 199 K C -0.231 176.358 176.600 -0.019 0.000 1.030 199 K CA -0.081 56.199 56.287 -0.012 0.000 1.097 199 K CB 0.428 32.956 32.500 0.047 0.000 0.862 199 K HN 0.242 nan 8.250 nan 0.000 0.534 200 K N 1.651 122.079 120.400 0.045 0.000 2.339 200 K HA 0.104 4.424 4.320 0.000 0.000 0.286 200 K C -0.703 175.869 176.600 -0.047 0.000 1.050 200 K CA -0.230 56.030 56.287 -0.046 0.000 0.956 200 K CB 0.717 33.193 32.500 -0.040 0.000 0.990 200 K HN -0.135 nan 8.250 nan 0.000 0.475 201 L N 5.819 126.928 121.223 -0.190 0.000 2.445 201 L HA 0.259 4.599 4.340 0.000 0.000 0.252 201 L C -1.156 175.596 176.870 -0.198 0.000 1.105 201 L CA -0.559 54.204 54.840 -0.129 0.000 0.943 201 L CB -0.187 41.777 42.059 -0.159 0.000 1.277 201 L HN 0.436 nan 8.230 nan 0.000 0.465 202 Y N 1.549 121.713 120.300 -0.226 0.000 2.469 202 Y HA 0.241 4.791 4.550 0.000 0.000 0.353 202 Y C 0.902 176.690 175.900 -0.187 0.000 1.269 202 Y CA 0.298 58.245 58.100 -0.256 0.000 1.504 202 Y CB 0.421 38.450 38.460 -0.719 0.000 1.369 202 Y HN 0.431 nan 8.280 nan 0.000 0.654 203 C N 0.713 120.071 119.300 0.096 0.000 2.609 203 C HA 0.646 5.106 4.460 0.000 0.000 0.313 203 C C -0.921 174.103 174.990 0.056 0.000 1.175 203 C CA -1.200 57.861 59.018 0.071 0.000 1.434 203 C CB 1.081 28.910 27.740 0.148 0.000 2.005 203 C HN 0.480 nan 8.230 nan 0.000 0.471 204 V N 2.887 122.810 119.914 0.016 0.000 2.357 204 V HA 0.263 4.383 4.120 0.000 0.000 0.281 204 V C -0.982 175.098 176.094 -0.023 0.000 1.015 204 V CA -0.479 61.825 62.300 0.007 0.000 0.827 204 V CB 0.753 32.558 31.823 -0.029 0.000 1.018 204 V HN 0.821 nan 8.190 nan 0.000 0.432 205 Y N 4.943 125.195 120.300 -0.079 0.000 2.383 205 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 205 Y C -0.022 175.821 175.900 -0.095 0.000 0.986 205 Y CA -0.353 57.694 58.100 -0.088 0.000 1.175 205 Y CB 1.360 39.792 38.460 -0.046 0.000 1.152 205 Y HN 0.449 nan 8.280 nan 0.000 0.511 206 V N 5.910 125.529 119.914 -0.491 0.000 2.439 206 V HA 0.627 4.747 4.120 0.000 0.000 0.282 206 V C -0.040 175.861 176.094 -0.321 0.000 1.039 206 V CA -0.629 61.481 62.300 -0.316 0.000 0.913 206 V CB 1.041 32.672 31.823 -0.322 0.000 0.983 206 V HN 0.895 nan 8.190 nan 0.000 0.460 207 A N 5.239 128.024 122.820 -0.058 0.000 2.508 207 A HA 0.722 5.042 4.320 0.000 0.000 0.336 207 A C -0.568 177.042 177.584 0.042 0.000 1.360 207 A CA -0.416 51.645 52.037 0.039 0.000 0.841 207 A CB 0.508 19.610 19.000 0.169 0.000 1.136 207 A HN 0.648 nan 8.150 nan 0.000 0.489 208 V N 1.524 121.456 119.914 0.029 0.000 2.427 208 V HA 0.629 4.749 4.120 0.000 0.000 0.286 208 V C 1.429 177.565 176.094 0.070 0.000 1.034 208 V CA 0.518 62.853 62.300 0.058 0.000 0.893 208 V CB 0.947 32.808 31.823 0.064 0.000 0.982 208 V HN 1.663 nan 8.190 nan 0.000 0.452 209 G N 3.372 112.219 108.800 0.079 0.000 2.180 209 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 209 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 209 G C 0.285 175.226 174.900 0.068 0.000 0.989 209 G CA 0.798 45.943 45.100 0.076 0.000 0.692 209 G HN 0.709 nan 8.290 nan 0.000 0.526 210 Q N -0.331 119.512 119.800 0.071 0.000 2.272 210 Q HA 0.499 4.839 4.340 0.000 0.000 0.192 210 Q C 0.662 176.699 176.000 0.061 0.000 1.059 210 Q CA 0.035 55.880 55.803 0.070 0.000 1.084 210 Q CB 0.470 29.261 28.738 0.089 0.000 1.139 210 Q HN 0.614 nan 8.270 nan 0.000 0.593 211 K N -0.516 119.918 120.400 0.055 0.000 2.221 211 K HA 0.386 4.706 4.320 0.000 0.000 0.258 211 K C 0.151 176.778 176.600 0.044 0.000 0.944 211 K CA -0.684 55.630 56.287 0.046 0.000 0.823 211 K CB 1.552 34.075 32.500 0.039 0.000 1.113 211 K HN 0.359 nan 8.250 nan 0.000 0.431 212 R N 0.723 121.246 120.500 0.039 0.000 2.200 212 R HA -0.153 4.187 4.340 0.000 0.000 0.234 212 R C 2.052 178.368 176.300 0.026 0.000 1.127 212 R CA 1.554 57.674 56.100 0.033 0.000 0.989 212 R CB -0.208 30.110 30.300 0.029 0.000 0.869 212 R HN 0.822 nan 8.270 nan 0.000 0.459 213 S N -0.430 115.285 115.700 0.025 0.000 2.368 213 S HA -0.120 4.350 4.470 0.000 0.000 0.224 213 S C 1.715 176.326 174.600 0.019 0.000 1.029 213 S CA 1.683 59.895 58.200 0.019 0.000 0.988 213 S CB -0.051 63.161 63.200 0.020 0.000 0.838 213 S HN 0.307 nan 8.310 nan 0.000 0.462 214 T N 1.876 116.446 114.554 0.027 0.000 2.737 214 T HA -0.039 4.311 4.350 0.000 0.000 0.265 214 T C 1.884 176.595 174.700 0.019 0.000 1.038 214 T CA 1.577 63.693 62.100 0.028 0.000 1.144 214 T CB -0.515 68.379 68.868 0.043 0.000 0.866 214 T HN 0.309 nan 8.240 nan 0.000 0.434 215 V N 2.032 121.963 119.914 0.029 0.000 2.343 215 V HA -0.154 3.966 4.120 0.000 0.000 0.247 215 V C 2.929 179.017 176.094 -0.009 0.000 1.051 215 V CA 1.589 63.900 62.300 0.018 0.000 1.036 215 V CB -1.385 30.466 31.823 0.047 0.000 0.654 215 V HN 0.517 nan 8.190 nan 0.000 0.451 216 A N -0.283 122.537 122.820 -0.001 0.000 1.933 216 A HA -0.292 4.028 4.320 0.000 0.000 0.218 216 A C 2.205 179.778 177.584 -0.018 0.000 1.175 216 A CA 2.114 54.146 52.037 -0.009 0.000 0.628 216 A CB -0.514 18.485 19.000 -0.002 0.000 0.814 216 A HN 0.535 nan 8.150 nan 0.000 0.444 217 Q N -0.942 118.849 119.800 -0.015 0.000 2.230 217 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 217 Q C 1.754 177.734 176.000 -0.034 0.000 0.963 217 Q CA 1.194 56.986 55.803 -0.018 0.000 0.866 217 Q CB -0.346 28.389 28.738 -0.004 0.000 0.931 217 Q HN 0.561 nan 8.270 nan 0.000 0.452 218 L N -0.580 120.611 121.223 -0.053 0.000 2.023 218 L HA -0.093 4.248 4.340 0.000 0.000 0.205 218 L C 2.172 178.981 176.870 -0.103 0.000 1.073 218 L CA 1.811 56.589 54.840 -0.103 0.000 0.745 218 L CB -0.763 41.183 42.059 -0.189 0.000 0.900 218 L HN 0.265 nan 8.230 nan 0.000 0.435 219 V N -2.266 117.595 119.914 -0.087 0.000 2.332 219 V HA -0.334 3.786 4.120 0.000 0.000 0.248 219 V C 2.365 178.425 176.094 -0.057 0.000 1.055 219 V CA 2.097 64.353 62.300 -0.074 0.000 1.038 219 V CB -1.409 30.382 31.823 -0.053 0.000 0.651 219 V HN 0.719 nan 8.190 nan 0.000 0.450 220 Q N 0.529 120.302 119.800 -0.046 0.000 2.096 220 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 220 Q C 2.277 178.255 176.000 -0.037 0.000 0.982 220 Q CA 2.648 58.427 55.803 -0.040 0.000 0.850 220 Q CB -0.271 28.445 28.738 -0.036 0.000 0.901 220 Q HN 0.788 nan 8.270 nan 0.000 0.422 221 T N 1.020 115.552 114.554 -0.036 0.000 2.857 221 T HA -0.044 4.306 4.350 0.000 0.000 0.266 221 T C 1.797 176.528 174.700 0.052 0.000 1.048 221 T CA 0.811 62.904 62.100 -0.012 0.000 1.139 221 T CB -0.082 68.762 68.868 -0.039 0.000 0.874 221 T HN 0.234 nan 8.240 nan 0.000 0.455 222 L N 0.650 121.864 121.223 -0.015 0.000 2.141 222 L HA -0.025 4.315 4.340 0.000 0.000 0.209 222 L C 2.631 179.488 176.870 -0.021 0.000 1.094 222 L CA 1.274 56.094 54.840 -0.032 0.000 0.763 222 L CB -0.481 41.518 42.059 -0.100 0.000 0.908 222 L HN 0.300 nan 8.230 nan 0.000 0.437 223 E N -0.425 119.756 120.200 -0.032 0.000 2.216 223 E HA -0.168 4.182 4.350 0.000 0.000 0.192 223 E C 2.099 178.679 176.600 -0.033 0.000 0.988 223 E CA 0.437 56.812 56.400 -0.042 0.000 0.834 223 E CB 0.094 29.766 29.700 -0.046 0.000 0.772 223 E HN 0.537 nan 8.360 nan 0.000 0.479 224 Q N -0.361 119.424 119.800 -0.026 0.000 2.297 224 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 224 Q C 1.425 177.325 176.000 -0.167 0.000 0.962 224 Q CA 0.751 56.497 55.803 -0.095 0.000 0.879 224 Q CB 0.213 28.876 28.738 -0.125 0.000 0.947 224 Q HN 0.441 nan 8.270 nan 0.000 0.462 225 H N -0.707 118.326 119.070 -0.063 0.000 2.622 225 H HA 0.019 4.575 4.556 0.000 0.000 0.269 225 H C -0.235 175.076 175.328 -0.028 0.000 0.977 225 H CA 0.361 56.389 56.048 -0.034 0.000 1.179 225 H CB 0.704 30.462 29.762 -0.006 0.000 1.458 225 H HN 0.178 nan 8.280 nan 0.000 0.531 226 D N 0.396 120.818 120.400 0.037 0.000 2.848 226 D HA -0.150 4.490 4.640 0.000 0.000 0.245 226 D C 0.429 176.688 176.300 -0.067 0.000 1.122 226 D CA 0.652 54.643 54.000 -0.016 0.000 0.769 226 D CB -1.052 39.753 40.800 0.008 0.000 1.025 226 D HN 0.470 nan 8.370 nan 0.000 0.423 227 A N 1.362 124.050 122.820 -0.219 0.000 2.427 227 A HA 0.225 4.545 4.320 0.000 0.000 0.225 227 A C 1.775 178.821 177.584 -0.896 0.000 1.257 227 A CA 0.799 52.437 52.037 -0.665 0.000 0.985 227 A CB -0.057 18.790 19.000 -0.255 0.000 1.136 227 A HN 0.332 nan 8.150 nan 0.000 0.538 228 M N 1.685 121.037 119.600 -0.413 0.000 2.149 228 M HA -0.175 4.306 4.480 0.000 0.000 0.261 228 M C 1.950 178.098 176.300 -0.255 0.000 1.064 228 M CA 2.324 57.461 55.300 -0.272 0.000 1.102 228 M CB -0.503 32.011 32.600 -0.142 0.000 1.369 228 M HN 0.459 nan 8.290 nan 0.000 0.408 229 K N -0.318 119.932 120.400 -0.250 0.000 2.160 229 K HA -0.213 4.107 4.320 0.000 0.000 0.206 229 K C 0.521 177.146 176.600 0.042 0.000 1.047 229 K CA 1.979 58.222 56.287 -0.073 0.000 0.930 229 K CB -1.080 31.418 32.500 -0.003 0.000 0.720 229 K HN 0.666 nan 8.250 nan 0.000 0.450 230 Y N -0.227 120.110 120.300 0.062 0.000 2.736 230 Y HA 0.558 5.108 4.550 0.000 0.000 0.293 230 Y C -0.747 175.213 175.900 0.099 0.000 1.062 230 Y CA -1.258 56.896 58.100 0.090 0.000 1.247 230 Y CB 0.279 38.633 38.460 -0.177 0.000 1.200 230 Y HN -0.151 nan 8.280 nan 0.000 0.552 231 S N 1.477 117.207 115.700 0.049 0.000 2.619 231 S HA 0.630 5.100 4.470 0.000 0.000 0.280 231 S C -0.943 173.692 174.600 0.057 0.000 1.150 231 S CA -0.482 57.747 58.200 0.050 0.000 0.978 231 S CB 1.292 64.452 63.200 -0.065 0.000 1.041 231 S HN 0.255 nan 8.310 nan 0.000 0.485 232 I N 3.108 123.730 120.570 0.088 0.000 2.392 232 I HA 0.454 4.624 4.170 0.000 0.000 0.295 232 I C -0.485 175.673 176.117 0.069 0.000 0.985 232 I CA -0.528 60.815 61.300 0.071 0.000 1.221 232 I CB 0.904 38.955 38.000 0.084 0.000 1.366 232 I HN 0.454 nan 8.210 nan 0.000 0.467 233 I N 6.662 127.265 120.570 0.055 0.000 2.359 233 I HA 0.287 4.457 4.170 0.000 0.000 0.284 233 I C -0.413 175.740 176.117 0.060 0.000 1.018 233 I CA -0.566 60.782 61.300 0.081 0.000 1.173 233 I CB 1.214 39.250 38.000 0.060 0.000 1.326 233 I HN 0.153 nan 8.210 nan 0.000 0.462 234 V N 5.932 125.879 119.914 0.056 0.000 2.318 234 V HA 0.657 4.777 4.120 0.000 0.000 0.271 234 V C 0.520 176.638 176.094 0.041 0.000 1.030 234 V CA -0.530 61.787 62.300 0.028 0.000 0.844 234 V CB 1.160 32.981 31.823 -0.004 0.000 1.015 234 V HN 0.825 nan 8.190 nan 0.000 0.460 235 A N 4.239 127.089 122.820 0.049 0.000 2.330 235 A HA 0.889 5.209 4.320 0.000 0.000 0.313 235 A C 0.051 177.670 177.584 0.059 0.000 1.124 235 A CA -0.362 51.712 52.037 0.061 0.000 0.774 235 A CB 1.468 20.509 19.000 0.069 0.000 1.198 235 A HN 1.245 nan 8.150 nan 0.000 0.465 236 A N 2.983 125.843 122.820 0.067 0.000 2.709 236 A HA 0.607 4.927 4.320 0.000 0.000 0.332 236 A C 0.506 178.138 177.584 0.080 0.000 1.241 236 A CA 0.100 52.185 52.037 0.080 0.000 0.782 236 A CB -0.478 18.580 19.000 0.098 0.000 1.109 236 A HN 1.391 nan 8.150 nan 0.000 0.472 237 T N -1.230 113.367 114.554 0.072 0.000 2.748 237 T HA 0.426 4.776 4.350 0.000 0.000 0.304 237 T C 1.447 176.187 174.700 0.067 0.000 1.041 237 T CA 0.143 62.283 62.100 0.067 0.000 1.033 237 T CB 0.967 69.869 68.868 0.057 0.000 0.995 237 T HN 1.139 nan 8.240 nan 0.000 0.536 238 A N 0.300 123.156 122.820 0.061 0.000 2.178 238 A HA 0.027 4.347 4.320 0.000 0.000 0.218 238 A C 2.533 180.148 177.584 0.051 0.000 1.157 238 A CA 1.622 53.694 52.037 0.058 0.000 0.689 238 A CB -1.131 17.900 19.000 0.052 0.000 0.787 238 A HN 0.837 nan 8.150 nan 0.000 0.465 239 S N -0.739 114.991 115.700 0.049 0.000 2.441 239 S HA 0.040 4.510 4.470 0.000 0.000 0.224 239 S C 0.755 175.385 174.600 0.050 0.000 1.043 239 S CA -0.132 58.094 58.200 0.043 0.000 0.948 239 S CB -0.188 63.035 63.200 0.037 0.000 0.810 239 S HN 0.677 nan 8.310 nan 0.000 0.504 240 E N 1.618 121.855 120.200 0.062 0.000 2.418 240 E HA 0.348 4.698 4.350 0.000 0.000 0.261 240 E C 0.222 176.873 176.600 0.085 0.000 1.070 240 E CA -0.101 56.345 56.400 0.078 0.000 0.931 240 E CB 0.493 30.247 29.700 0.090 0.000 0.954 240 E HN 0.491 nan 8.360 nan 0.000 0.439 241 A N 1.953 124.832 122.820 0.097 0.000 2.547 241 A HA 0.120 4.440 4.320 0.000 0.000 0.233 241 A C 1.303 178.939 177.584 0.086 0.000 1.067 241 A CA 0.683 52.766 52.037 0.078 0.000 0.763 241 A CB 0.196 19.244 19.000 0.079 0.000 1.007 241 A HN 0.805 nan 8.150 nan 0.000 0.506 242 A N 2.540 125.389 122.820 0.048 0.000 1.883 242 A HA -0.031 4.289 4.320 0.000 0.000 0.217 242 A C -0.089 177.561 177.584 0.111 0.000 1.186 242 A CA 2.018 54.096 52.037 0.068 0.000 0.624 242 A CB -1.730 17.285 19.000 0.026 0.000 0.822 242 A HN 0.636 nan 8.150 nan 0.000 0.444 243 P HA -0.143 nan 4.420 nan 0.000 0.217 243 P C 1.363 178.835 177.300 0.287 0.000 1.148 243 P CA 0.867 63.999 63.100 0.053 0.000 0.828 243 P CB -0.153 31.278 31.700 -0.448 0.000 0.783 244 L N -1.017 120.387 121.223 0.301 0.000 2.093 244 L HA -0.195 4.145 4.340 0.000 0.000 0.208 244 L C 2.539 179.557 176.870 0.246 0.000 1.085 244 L CA 1.518 56.571 54.840 0.353 0.000 0.755 244 L CB -0.844 41.390 42.059 0.292 0.000 0.904 244 L HN 0.033 nan 8.230 nan 0.000 0.435 245 Q N -1.271 118.661 119.800 0.220 0.000 2.172 245 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 245 Q C 2.035 178.182 176.000 0.245 0.000 0.964 245 Q CA 1.377 57.297 55.803 0.194 0.000 0.855 245 Q CB -0.200 28.641 28.738 0.171 0.000 0.918 245 Q HN 0.509 nan 8.270 nan 0.000 0.444 246 Y N 0.809 121.225 120.300 0.194 0.000 2.293 246 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 246 Y C 1.514 177.606 175.900 0.320 0.000 1.137 246 Y CA 0.932 59.180 58.100 0.246 0.000 1.202 246 Y CB 0.039 38.654 38.460 0.258 0.000 0.990 246 Y HN -0.012 nan 8.280 nan 0.000 0.537 247 L N 0.263 121.497 121.223 0.019 0.000 2.209 247 L HA 0.113 4.453 4.340 0.000 0.000 0.207 247 L C 2.738 179.667 176.870 0.099 0.000 1.094 247 L CA 1.355 56.179 54.840 -0.028 0.000 0.790 247 L CB -1.452 40.663 42.059 0.093 0.000 0.932 247 L HN 0.286 nan 8.230 nan 0.000 0.447 248 A N 0.896 123.777 122.820 0.100 0.000 1.882 248 A HA -0.240 4.080 4.320 0.000 0.000 0.220 248 A C -0.036 177.572 177.584 0.040 0.000 1.253 248 A CA 2.617 54.696 52.037 0.070 0.000 0.664 248 A CB -2.162 16.881 19.000 0.071 0.000 0.838 248 A HN 0.327 nan 8.150 nan 0.000 0.460 249 P HA -0.053 nan 4.420 nan 0.000 0.220 249 P C 0.967 178.218 177.300 -0.081 0.000 1.148 249 P CA 0.921 64.029 63.100 0.014 0.000 0.803 249 P CB -0.132 31.463 31.700 -0.174 0.000 0.782 250 F N -0.004 119.911 119.950 -0.058 0.000 2.118 250 F HA -0.113 4.414 4.527 0.000 0.000 0.293 250 F C 2.553 178.326 175.800 -0.044 0.000 1.102 250 F CA 1.914 59.859 58.000 -0.092 0.000 1.247 250 F CB -1.848 37.023 39.000 -0.216 0.000 1.017 250 F HN -0.062 nan 8.300 nan 0.000 0.475 251 T N -1.715 112.923 114.554 0.140 0.000 2.881 251 T HA -0.089 4.261 4.350 0.000 0.000 0.270 251 T C 1.976 176.704 174.700 0.046 0.000 1.068 251 T CA 1.019 63.161 62.100 0.070 0.000 1.131 251 T CB -0.611 68.281 68.868 0.039 0.000 0.871 251 T HN 0.181 nan 8.240 nan 0.000 0.479 252 A N 1.130 123.970 122.820 0.032 0.000 2.016 252 A HA 0.616 4.936 4.320 0.000 0.000 0.217 252 A C 2.707 180.292 177.584 0.002 0.000 1.162 252 A CA 1.115 53.148 52.037 -0.008 0.000 0.662 252 A CB -1.033 17.924 19.000 -0.072 0.000 0.812 252 A HN 0.721 nan 8.150 nan 0.000 0.450 253 A N -0.338 122.511 122.820 0.048 0.000 2.015 253 A HA -0.005 4.315 4.320 0.000 0.000 0.219 253 A C 2.332 179.974 177.584 0.096 0.000 1.163 253 A CA 1.826 53.914 52.037 0.085 0.000 0.646 253 A CB -0.558 18.506 19.000 0.107 0.000 0.806 253 A HN 0.422 nan 8.150 nan 0.000 0.448 254 S N 0.189 115.944 115.700 0.091 0.000 2.371 254 S HA -0.064 4.406 4.470 0.000 0.000 0.224 254 S C 1.737 176.416 174.600 0.131 0.000 1.029 254 S CA 1.173 59.434 58.200 0.102 0.000 0.978 254 S CB -0.301 62.944 63.200 0.075 0.000 0.833 254 S HN 0.531 nan 8.310 nan 0.000 0.466 255 I N 1.859 122.490 120.570 0.101 0.000 2.361 255 I HA -0.101 4.069 4.170 0.000 0.000 0.251 255 I C 2.459 178.761 176.117 0.309 0.000 1.133 255 I CA 1.427 62.800 61.300 0.121 0.000 1.413 255 I CB -2.005 36.039 38.000 0.074 0.000 1.073 255 I HN 0.349 nan 8.210 nan 0.000 0.424 256 G N 0.418 109.372 108.800 0.257 0.000 2.426 256 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 256 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 256 G C 1.525 176.629 174.900 0.340 0.000 1.156 256 G CA -0.013 45.274 45.100 0.313 0.000 0.802 256 G HN 0.390 nan 8.290 nan 0.000 0.534 257 E N -0.571 119.766 120.200 0.230 0.000 2.265 257 E HA -0.135 4.215 4.350 0.000 0.000 0.196 257 E C 1.864 178.569 176.600 0.174 0.000 0.996 257 E CA 0.368 56.871 56.400 0.171 0.000 0.832 257 E CB -0.145 29.625 29.700 0.118 0.000 0.756 257 E HN 0.654 nan 8.360 nan 0.000 0.491 258 W N 0.474 121.785 121.300 0.018 0.000 2.358 258 W HA -0.210 4.450 4.660 0.000 0.000 0.303 258 W C 1.409 177.810 176.519 -0.197 0.000 1.208 258 W CA 1.483 58.746 57.345 -0.136 0.000 1.274 258 W CB -0.285 29.010 29.460 -0.275 0.000 1.138 258 W HN -0.021 nan 8.180 nan 0.000 0.515 259 F N 0.305 120.308 119.950 0.087 0.000 2.113 259 F HA -0.108 4.419 4.527 0.000 0.000 0.297 259 F C 2.742 178.427 175.800 -0.192 0.000 1.103 259 F CA 2.095 60.012 58.000 -0.137 0.000 1.248 259 F CB -1.327 37.670 39.000 -0.004 0.000 0.999 259 F HN -0.215 nan 8.300 nan 0.000 0.475 260 R N 0.697 121.278 120.500 0.134 0.000 2.117 260 R HA -0.196 4.144 4.340 0.000 0.000 0.243 260 R C 1.601 177.872 176.300 -0.049 0.000 1.143 260 R CA 2.086 58.222 56.100 0.061 0.000 0.968 260 R CB -0.508 29.843 30.300 0.085 0.000 0.863 260 R HN 0.224 nan 8.270 nan 0.000 0.444 261 D N 0.185 120.506 120.400 -0.130 0.000 2.178 261 D HA -0.086 4.554 4.640 0.000 0.000 0.202 261 D C 0.620 176.754 176.300 -0.277 0.000 0.974 261 D CA 0.925 54.811 54.000 -0.190 0.000 0.841 261 D CB -0.148 40.520 40.800 -0.220 0.000 0.953 261 D HN 0.246 nan 8.370 nan 0.000 0.478 262 N N -0.318 118.122 118.700 -0.432 0.000 2.279 262 N HA 0.174 4.914 4.740 0.000 0.000 0.226 262 N C 1.012 176.340 175.510 -0.303 0.000 1.126 262 N CA 0.389 53.163 53.050 -0.460 0.000 0.846 262 N CB 1.145 39.137 38.487 -0.825 0.000 1.050 262 N HN 0.148 nan 8.380 nan 0.000 0.502 263 G N 0.556 109.231 108.800 -0.210 0.000 2.159 263 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 263 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 263 G C 0.203 174.942 174.900 -0.269 0.000 0.977 263 G CA 0.243 45.243 45.100 -0.166 0.000 0.652 263 G HN 0.340 nan 8.290 nan 0.000 0.531 264 K N -0.243 120.005 120.400 -0.254 0.000 2.177 264 K HA 0.666 4.986 4.320 0.000 0.000 0.238 264 K C -0.443 175.988 176.600 -0.281 0.000 1.015 264 K CA -0.890 55.239 56.287 -0.263 0.000 0.922 264 K CB 0.735 33.267 32.500 0.053 0.000 1.127 264 K HN 0.304 nan 8.250 nan 0.000 0.469 265 H N -0.331 118.829 119.070 0.149 0.000 2.727 265 H HA 0.458 5.014 4.556 0.000 0.000 0.330 265 H C -1.054 174.296 175.328 0.036 0.000 0.986 265 H CA -0.807 55.280 56.048 0.065 0.000 1.251 265 H CB 1.613 31.371 29.762 -0.005 0.000 1.493 265 H HN 0.668 nan 8.280 nan 0.000 0.515 266 A N 3.614 126.488 122.820 0.091 0.000 2.350 266 A HA 0.604 4.924 4.320 0.000 0.000 0.324 266 A C -0.846 176.722 177.584 -0.026 0.000 1.118 266 A CA -0.783 51.204 52.037 -0.083 0.000 0.783 266 A CB 1.450 20.299 19.000 -0.251 0.000 1.236 266 A HN 0.640 nan 8.150 nan 0.000 0.457 267 L N 3.063 124.258 121.223 -0.047 0.000 2.313 267 L HA 0.737 5.077 4.340 0.000 0.000 0.283 267 L C -1.035 175.808 176.870 -0.045 0.000 1.013 267 L CA -0.675 54.145 54.840 -0.033 0.000 0.816 267 L CB 0.971 43.012 42.059 -0.030 0.000 1.236 267 L HN 0.760 nan 8.230 nan 0.000 0.419 268 I N 5.322 125.851 120.570 -0.068 0.000 2.433 268 I HA 0.505 4.675 4.170 0.000 0.000 0.292 268 I C -1.341 174.638 176.117 -0.230 0.000 1.001 268 I CA -0.662 60.533 61.300 -0.175 0.000 1.119 268 I CB 1.889 39.739 38.000 -0.251 0.000 1.289 268 I HN 0.338 nan 8.210 nan 0.000 0.438 269 V N 7.972 127.708 119.914 -0.297 0.000 2.409 269 V HA 0.345 4.465 4.120 0.000 0.000 0.291 269 V C -1.051 174.765 176.094 -0.463 0.000 1.020 269 V CA -0.438 61.706 62.300 -0.259 0.000 0.848 269 V CB 1.427 33.173 31.823 -0.128 0.000 0.990 269 V HN 0.505 nan 8.190 nan 0.000 0.430 270 Y N 3.116 123.297 120.300 -0.197 0.000 2.350 270 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 270 Y C 0.328 176.102 175.900 -0.210 0.000 1.006 270 Y CA -0.358 57.615 58.100 -0.211 0.000 1.166 270 Y CB 1.028 39.395 38.460 -0.156 0.000 1.168 270 Y HN 0.555 nan 8.280 nan 0.000 0.502 271 D N 3.043 123.352 120.400 -0.152 0.000 2.763 271 D HA 0.081 4.721 4.640 0.000 0.000 0.235 271 D C -1.980 174.288 176.300 -0.054 0.000 1.334 271 D CA -0.432 53.500 54.000 -0.113 0.000 0.950 271 D CB 1.632 42.314 40.800 -0.197 0.000 1.433 271 D HN 0.565 nan 8.370 nan 0.000 0.580 272 D N 4.462 124.872 120.400 0.017 0.000 2.391 272 D HA 0.210 4.850 4.640 0.000 0.000 0.245 272 D C 1.578 177.918 176.300 0.067 0.000 1.069 272 D CA -0.518 53.503 54.000 0.035 0.000 0.831 272 D CB 1.905 42.730 40.800 0.043 0.000 1.204 272 D HN 0.387 nan 8.370 nan 0.000 0.503 273 L N 2.226 123.495 121.223 0.076 0.000 2.043 273 L HA -0.230 4.110 4.340 0.000 0.000 0.212 273 L C 2.310 179.265 176.870 0.142 0.000 1.075 273 L CA 1.029 55.953 54.840 0.139 0.000 0.752 273 L CB -0.418 41.717 42.059 0.127 0.000 0.891 273 L HN 0.380 nan 8.230 nan 0.000 0.432 274 S N -0.190 115.551 115.700 0.069 0.000 2.374 274 S HA -0.231 4.239 4.470 0.000 0.000 0.227 274 S C 1.855 176.539 174.600 0.140 0.000 1.037 274 S CA 1.496 59.741 58.200 0.074 0.000 1.024 274 S CB -0.205 63.029 63.200 0.056 0.000 0.861 274 S HN 0.424 nan 8.310 nan 0.000 0.456 275 K N 0.923 121.396 120.400 0.123 0.000 2.217 275 K HA -0.047 4.273 4.320 0.000 0.000 0.202 275 K C 2.404 179.100 176.600 0.161 0.000 1.051 275 K CA 0.698 57.064 56.287 0.131 0.000 0.952 275 K CB -0.109 32.451 32.500 0.100 0.000 0.736 275 K HN 0.433 nan 8.250 nan 0.000 0.453 276 Q N 1.028 120.928 119.800 0.168 0.000 2.079 276 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 276 Q C 2.053 178.217 176.000 0.273 0.000 0.974 276 Q CA 1.432 57.349 55.803 0.189 0.000 0.840 276 Q CB -0.087 28.719 28.738 0.113 0.000 0.898 276 Q HN 0.296 nan 8.270 nan 0.000 0.430 277 A N 0.231 123.240 122.820 0.314 0.000 1.933 277 A HA -0.125 4.195 4.320 0.000 0.000 0.218 277 A C 2.195 180.066 177.584 0.478 0.000 1.175 277 A CA 1.545 53.833 52.037 0.418 0.000 0.628 277 A CB -0.688 18.502 19.000 0.317 0.000 0.814 277 A HN 0.311 nan 8.150 nan 0.000 0.444 278 V N -0.188 119.944 119.914 0.363 0.000 2.407 278 V HA -0.228 3.892 4.120 0.000 0.000 0.248 278 V C 2.980 179.170 176.094 0.161 0.000 1.055 278 V CA 1.799 64.232 62.300 0.222 0.000 1.049 278 V CB -1.267 30.650 31.823 0.156 0.000 0.662 278 V HN 0.617 nan 8.190 nan 0.000 0.455 279 A N -0.655 122.283 122.820 0.197 0.000 1.855 279 A HA -0.250 4.070 4.320 0.000 0.000 0.215 279 A C 2.182 179.867 177.584 0.168 0.000 1.191 279 A CA 1.937 54.075 52.037 0.169 0.000 0.613 279 A CB -0.812 18.311 19.000 0.203 0.000 0.829 279 A HN 0.594 nan 8.150 nan 0.000 0.442 280 Y N 0.279 120.655 120.300 0.125 0.000 2.352 280 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 280 Y C 2.454 178.375 175.900 0.036 0.000 1.136 280 Y CA 1.825 59.952 58.100 0.045 0.000 1.227 280 Y CB -0.222 38.301 38.460 0.106 0.000 0.991 280 Y HN 0.307 nan 8.280 nan 0.000 0.545 281 R N 0.186 120.763 120.500 0.128 0.000 2.115 281 R HA -0.203 4.137 4.340 0.000 0.000 0.230 281 R C 2.376 178.614 176.300 -0.103 0.000 1.111 281 R CA 1.658 57.763 56.100 0.009 0.000 0.976 281 R CB -0.243 30.038 30.300 -0.032 0.000 0.870 281 R HN 0.539 nan 8.270 nan 0.000 0.445 282 Q N 0.201 119.955 119.800 -0.078 0.000 2.123 282 Q HA -0.147 4.193 4.340 0.000 0.000 0.199 282 Q C 1.886 177.804 176.000 -0.136 0.000 0.966 282 Q CA 1.057 56.807 55.803 -0.087 0.000 0.845 282 Q CB 0.061 28.772 28.738 -0.044 0.000 0.907 282 Q HN 0.257 nan 8.270 nan 0.000 0.439 283 L N 0.466 121.569 121.223 -0.201 0.000 1.989 283 L HA -0.207 4.134 4.340 0.000 0.000 0.211 283 L C 2.549 179.255 176.870 -0.272 0.000 1.071 283 L CA 1.958 56.642 54.840 -0.261 0.000 0.749 283 L CB -0.833 40.994 42.059 -0.387 0.000 0.890 283 L HN 0.138 nan 8.230 nan 0.000 0.431 284 S N -0.571 114.911 115.700 -0.364 0.000 2.353 284 S HA -0.172 4.298 4.470 0.000 0.000 0.222 284 S C 1.989 176.499 174.600 -0.150 0.000 1.035 284 S CA 1.373 59.413 58.200 -0.267 0.000 1.025 284 S CB -0.535 62.503 63.200 -0.269 0.000 0.902 284 S HN 0.314 nan 8.310 nan 0.000 0.440 285 L N 0.790 121.936 121.223 -0.129 0.000 2.191 285 L HA -0.069 4.271 4.340 0.000 0.000 0.212 285 L C 2.006 178.831 176.870 -0.076 0.000 1.103 285 L CA 0.937 55.724 54.840 -0.087 0.000 0.769 285 L CB -0.436 41.574 42.059 -0.082 0.000 0.908 285 L HN 0.297 nan 8.230 nan 0.000 0.438 286 L N -1.132 120.038 121.223 -0.088 0.000 2.375 286 L HA -0.052 4.288 4.340 0.000 0.000 0.215 286 L C 1.939 178.770 176.870 -0.066 0.000 1.108 286 L CA 0.321 55.119 54.840 -0.070 0.000 0.830 286 L CB -0.001 42.015 42.059 -0.072 0.000 0.959 286 L HN 0.238 nan 8.230 nan 0.000 0.457 287 L N -0.498 120.675 121.223 -0.084 0.000 2.591 287 L HA 0.105 4.445 4.340 0.000 0.000 0.228 287 L C 0.520 177.358 176.870 -0.054 0.000 1.133 287 L CA 0.054 54.851 54.840 -0.070 0.000 0.880 287 L CB -0.134 41.869 42.059 -0.094 0.000 1.033 287 L HN 0.227 nan 8.230 nan 0.000 0.450 288 R N 0.625 121.093 120.500 -0.053 0.000 3.422 288 R HA -0.154 4.186 4.340 0.000 0.000 0.267 288 R C -0.105 176.175 176.300 -0.033 0.000 1.074 288 R CA 0.366 56.443 56.100 -0.038 0.000 0.718 288 R CB -1.629 28.655 30.300 -0.026 0.000 1.157 288 R HN 0.405 nan 8.270 nan 0.000 0.440 289 R N 0.779 121.252 120.500 -0.044 0.000 2.490 289 R HA 0.209 4.549 4.340 0.000 0.000 0.278 289 R C -2.088 174.203 176.300 -0.015 0.000 1.069 289 R CA -1.791 54.292 56.100 -0.029 0.000 1.080 289 R CB 0.377 30.652 30.300 -0.041 0.000 1.030 289 R HN -0.126 nan 8.270 nan 0.000 0.491 290 P HA 0.071 nan 4.420 nan 0.000 0.265 290 P C -2.355 174.957 177.300 0.020 0.000 1.222 290 P CA -0.858 62.247 63.100 0.008 0.000 0.767 290 P CB 0.029 31.738 31.700 0.014 0.000 0.801 291 P HA 0.151 nan 4.420 nan 0.000 0.276 291 P C 0.854 178.171 177.300 0.029 0.000 1.235 291 P CA 0.054 63.167 63.100 0.022 0.000 0.772 291 P CB 0.994 32.692 31.700 -0.003 0.000 0.871 292 G N 3.127 111.964 108.800 0.061 0.000 3.197 292 G HA2 0.084 4.044 3.960 0.000 0.000 0.167 292 G HA3 0.084 4.044 3.960 0.000 0.000 0.167 292 G C -0.223 174.650 174.900 -0.045 0.000 1.914 292 G CA -0.251 44.864 45.100 0.026 0.000 0.956 292 G HN 0.508 nan 8.290 nan 0.000 0.480 293 R N 0.578 120.975 120.500 -0.171 0.000 2.357 293 R HA 0.262 4.602 4.340 0.000 0.000 0.296 293 R C -0.084 176.167 176.300 -0.083 0.000 1.052 293 R CA 0.169 56.094 56.100 -0.292 0.000 0.988 293 R CB 0.181 30.029 30.300 -0.753 0.000 1.025 293 R HN 0.658 nan 8.270 nan 0.000 0.469 294 E N 2.631 122.824 120.200 -0.012 0.000 2.660 294 E HA -0.353 3.998 4.350 0.000 0.000 0.260 294 E C 0.382 176.991 176.600 0.015 0.000 1.122 294 E CA 0.509 56.961 56.400 0.086 0.000 0.755 294 E CB -1.199 28.676 29.700 0.291 0.000 1.345 294 E HN 0.895 nan 8.360 nan 0.000 0.421 295 A N -2.296 120.520 122.820 -0.006 0.000 4.030 295 A HA -0.327 3.993 4.320 0.000 0.000 0.261 295 A C 0.327 177.904 177.584 -0.012 0.000 0.920 295 A CA 1.630 53.637 52.037 -0.049 0.000 1.304 295 A CB -1.819 17.110 19.000 -0.119 0.000 1.035 295 A HN 0.414 nan 8.150 nan 0.000 0.829 296 Y N 0.896 121.272 120.300 0.127 0.000 2.702 296 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 296 Y C -1.388 174.639 175.900 0.212 0.000 1.235 296 Y CA -0.398 57.839 58.100 0.229 0.000 1.492 296 Y CB -0.085 38.642 38.460 0.445 0.000 1.308 296 Y HN 0.253 nan 8.280 nan 0.000 0.589 297 P HA -0.020 nan 4.420 nan 0.000 0.271 297 P C 0.719 178.219 177.300 0.332 0.000 1.238 297 P CA 0.495 63.775 63.100 0.300 0.000 0.794 297 P CB 0.665 32.583 31.700 0.364 0.000 0.959 298 G N 0.948 109.897 108.800 0.248 0.000 2.408 298 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 298 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 298 G C 0.530 175.596 174.900 0.276 0.000 1.150 298 G CA 0.483 45.717 45.100 0.224 0.000 0.776 298 G HN 0.634 nan 8.290 nan 0.000 0.542 299 D N 0.735 121.319 120.400 0.306 0.000 2.561 299 D HA 0.100 4.740 4.640 0.000 0.000 0.232 299 D C 1.536 178.038 176.300 0.337 0.000 1.198 299 D CA -0.401 53.804 54.000 0.342 0.000 0.826 299 D CB 0.499 41.508 40.800 0.347 0.000 0.992 299 D HN 0.125 nan 8.370 nan 0.000 0.490 300 V N -0.241 119.883 119.914 0.351 0.000 2.871 300 V HA -0.070 4.050 4.120 0.000 0.000 0.256 300 V C 1.497 177.709 176.094 0.197 0.000 1.082 300 V CA 0.824 63.289 62.300 0.275 0.000 1.105 300 V CB -0.697 31.324 31.823 0.331 0.000 0.713 300 V HN 0.255 nan 8.190 nan 0.000 0.473 301 F N -0.413 119.594 119.950 0.096 0.000 2.335 301 F HA -0.046 4.481 4.527 0.000 0.000 0.296 301 F C 1.996 177.873 175.800 0.127 0.000 1.091 301 F CA 1.541 59.569 58.000 0.047 0.000 1.399 301 F CB -0.395 38.632 39.000 0.044 0.000 1.067 301 F HN 0.324 nan 8.300 nan 0.000 0.520 302 Y N 0.412 120.741 120.300 0.048 0.000 2.352 302 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 302 Y C 1.947 177.791 175.900 -0.093 0.000 1.136 302 Y CA 1.221 59.296 58.100 -0.043 0.000 1.227 302 Y CB -0.627 37.877 38.460 0.072 0.000 0.991 302 Y HN 0.195 nan 8.280 nan 0.000 0.545 303 L N -0.154 120.987 121.223 -0.137 0.000 1.994 303 L HA -0.231 4.110 4.340 0.000 0.000 0.208 303 L C 1.949 178.643 176.870 -0.293 0.000 1.071 303 L CA 2.226 56.935 54.840 -0.218 0.000 0.745 303 L CB -0.889 41.054 42.059 -0.193 0.000 0.892 303 L HN 0.226 nan 8.230 nan 0.000 0.431 304 H N -2.060 116.813 119.070 -0.329 0.000 2.551 304 H HA 0.127 4.683 4.556 0.000 0.000 0.266 304 H C 2.175 177.240 175.328 -0.439 0.000 0.977 304 H CA 0.798 56.606 56.048 -0.400 0.000 1.163 304 H CB 0.191 29.733 29.762 -0.367 0.000 1.381 304 H HN 0.276 nan 8.280 nan 0.000 0.581 305 S N 0.146 115.610 115.700 -0.394 0.000 2.356 305 S HA -0.088 4.382 4.470 0.000 0.000 0.219 305 S C 2.111 176.560 174.600 -0.251 0.000 1.036 305 S CA 0.856 58.827 58.200 -0.382 0.000 0.965 305 S CB 0.121 63.060 63.200 -0.435 0.000 0.864 305 S HN 0.585 nan 8.310 nan 0.000 0.471 306 R N 1.025 121.352 120.500 -0.288 0.000 2.115 306 R HA 0.059 4.399 4.340 0.000 0.000 0.230 306 R C 2.180 178.404 176.300 -0.126 0.000 1.111 306 R CA 0.953 56.939 56.100 -0.190 0.000 0.976 306 R CB -0.625 29.505 30.300 -0.283 0.000 0.870 306 R HN 0.322 nan 8.270 nan 0.000 0.445 307 L N 1.299 122.395 121.223 -0.210 0.000 2.007 307 L HA 0.019 4.359 4.340 0.000 0.000 0.205 307 L C 2.154 178.850 176.870 -0.290 0.000 1.073 307 L CA 1.493 56.132 54.840 -0.335 0.000 0.744 307 L CB -0.356 41.216 42.059 -0.812 0.000 0.898 307 L HN 0.170 nan 8.230 nan 0.000 0.435 308 L N -0.549 120.486 121.223 -0.314 0.000 2.141 308 L HA -0.126 4.214 4.340 0.000 0.000 0.209 308 L C 2.623 179.424 176.870 -0.115 0.000 1.094 308 L CA 0.837 55.541 54.840 -0.228 0.000 0.763 308 L CB -0.692 41.235 42.059 -0.220 0.000 0.908 308 L HN 0.344 nan 8.230 nan 0.000 0.437 309 E N 0.554 120.691 120.200 -0.105 0.000 2.160 309 E HA -0.212 4.138 4.350 0.000 0.000 0.195 309 E C 2.237 178.820 176.600 -0.027 0.000 0.991 309 E CA 0.986 57.353 56.400 -0.054 0.000 0.810 309 E CB -0.079 29.594 29.700 -0.044 0.000 0.742 309 E HN 0.453 nan 8.360 nan 0.000 0.466 310 R N 0.538 121.022 120.500 -0.028 0.000 2.170 310 R HA -0.083 4.257 4.340 0.000 0.000 0.242 310 R C 1.017 177.329 176.300 0.020 0.000 1.145 310 R CA 0.865 56.968 56.100 0.004 0.000 0.984 310 R CB -0.262 30.047 30.300 0.015 0.000 0.869 310 R HN -0.041 nan 8.270 nan 0.000 0.455 311 A N 0.969 123.799 122.820 0.017 0.000 2.396 311 A HA 0.592 4.912 4.320 0.000 0.000 0.279 311 A C -0.247 177.344 177.584 0.012 0.000 1.165 311 A CA 0.140 52.194 52.037 0.028 0.000 0.824 311 A CB 0.382 19.406 19.000 0.040 0.000 1.100 311 A HN 0.324 nan 8.150 nan 0.000 0.516 312 A N 2.478 125.307 122.820 0.015 0.000 2.586 312 A HA 0.655 4.975 4.320 0.000 0.000 0.291 312 A C -0.770 176.817 177.584 0.004 0.000 1.062 312 A CA -0.797 51.243 52.037 0.005 0.000 0.666 312 A CB 0.738 19.742 19.000 0.007 0.000 1.281 312 A HN 0.860 nan 8.150 nan 0.000 0.421 313 K N 1.034 121.429 120.400 -0.008 0.000 2.258 313 K HA 0.681 5.001 4.320 0.000 0.000 0.284 313 K C -0.835 175.774 176.600 0.015 0.000 1.051 313 K CA -0.000 56.281 56.287 -0.010 0.000 0.923 313 K CB 0.109 32.584 32.500 -0.042 0.000 1.046 313 K HN 0.567 nan 8.250 nan 0.000 0.474 317 K N 1.259 121.664 120.400 0.008 0.000 2.281 317 K HA -0.149 4.171 4.320 0.000 0.000 0.203 317 K C 1.159 177.756 176.600 -0.005 0.000 1.046 317 K CA 1.426 57.714 56.287 0.001 0.000 0.938 317 K CB 0.231 32.732 32.500 0.001 0.000 0.737 317 K HN 0.031 nan 8.250 nan 0.000 0.458 318 E N -1.620 118.578 120.200 -0.003 0.000 2.431 318 E HA 0.079 4.429 4.350 0.000 0.000 0.200 318 E C 0.973 177.559 176.600 -0.023 0.000 0.995 318 E CA 0.802 57.194 56.400 -0.013 0.000 0.915 318 E CB 1.465 31.160 29.700 -0.008 0.000 0.930 318 E HN 0.506 nan 8.360 nan 0.000 0.496 319 G N 0.406 109.201 108.800 -0.009 0.000 2.370 319 G HA2 -0.199 3.761 3.960 0.000 0.000 0.174 319 G HA3 -0.199 3.761 3.960 0.000 0.000 0.174 319 G C 0.489 175.402 174.900 0.021 0.000 1.002 319 G CA 0.050 45.141 45.100 -0.016 0.000 0.730 319 G HN 0.015 nan 8.290 nan 0.000 0.497 320 S N -0.925 114.804 115.700 0.049 0.000 3.358 320 S HA -0.174 4.296 4.470 0.000 0.000 0.309 320 S C 1.554 176.268 174.600 0.189 0.000 1.247 320 S CA 1.747 60.009 58.200 0.104 0.000 0.961 320 S CB -1.317 61.953 63.200 0.117 0.000 1.074 320 S HN 2.062 nan 8.310 nan 0.000 0.625 321 G N 0.885 109.764 108.800 0.131 0.000 2.634 321 G HA2 0.552 4.512 3.960 0.000 0.000 0.255 321 G HA3 0.552 4.512 3.960 0.000 0.000 0.255 321 G C -0.046 174.982 174.900 0.213 0.000 1.205 321 G CA 0.362 45.578 45.100 0.193 0.000 0.884 321 G HN 1.111 nan 8.290 nan 0.000 0.549 322 S N -1.325 114.555 115.700 0.300 0.000 2.607 322 S HA 0.671 5.142 4.470 0.000 0.000 0.273 322 S C -1.476 173.187 174.600 0.105 0.000 1.148 322 S CA -0.859 57.409 58.200 0.114 0.000 0.833 322 S CB 2.062 65.238 63.200 -0.041 0.000 1.130 322 S HN 1.083 nan 8.310 nan 0.000 0.470 323 L N 1.555 122.807 121.223 0.049 0.000 2.504 323 L HA 0.586 4.926 4.340 0.000 0.000 0.265 323 L C -0.735 176.146 176.870 0.017 0.000 0.975 323 L CA 0.172 55.042 54.840 0.050 0.000 0.864 323 L CB 1.439 43.539 42.059 0.068 0.000 1.212 323 L HN 0.924 nan 8.230 nan 0.000 0.416 324 T N 3.920 118.474 114.554 -0.001 0.000 2.817 324 T HA 0.795 5.145 4.350 0.000 0.000 0.293 324 T C -0.038 174.668 174.700 0.010 0.000 0.964 324 T CA -0.013 62.078 62.100 -0.014 0.000 1.085 324 T CB 1.187 70.029 68.868 -0.043 0.000 0.921 324 T HN 0.768 nan 8.240 nan 0.000 0.502 325 A N 3.457 126.294 122.820 0.027 0.000 2.342 325 A HA 0.769 5.089 4.320 0.000 0.000 0.323 325 A C -0.572 177.047 177.584 0.059 0.000 1.125 325 A CA -0.742 51.341 52.037 0.077 0.000 0.785 325 A CB 0.675 19.748 19.000 0.121 0.000 1.221 325 A HN 0.854 nan 8.150 nan 0.000 0.463 326 L N 3.489 124.758 121.223 0.077 0.000 2.457 326 L HA 0.302 4.642 4.340 0.000 0.000 0.252 326 L C -2.617 174.307 176.870 0.090 0.000 1.132 326 L CA -1.703 53.169 54.840 0.054 0.000 0.938 326 L CB 1.643 43.716 42.059 0.024 0.000 1.246 326 L HN 0.411 nan 8.230 nan 0.000 0.476 327 P HA 0.081 nan 4.420 nan 0.000 0.271 327 P C -0.423 176.899 177.300 0.036 0.000 1.226 327 P CA 0.012 63.157 63.100 0.074 0.000 0.765 327 P CB 1.178 32.869 31.700 -0.015 0.000 0.835 328 V N 6.138 126.076 119.914 0.040 0.000 2.398 328 V HA 0.407 4.527 4.120 0.000 0.000 0.286 328 V C 0.199 176.299 176.094 0.009 0.000 1.026 328 V CA -0.431 61.879 62.300 0.018 0.000 0.868 328 V CB 1.476 33.305 31.823 0.010 0.000 0.982 328 V HN 0.500 nan 8.190 nan 0.000 0.443 329 I N 4.501 125.072 120.570 0.001 0.000 2.533 329 I HA 0.467 4.637 4.170 0.000 0.000 0.290 329 I C -0.427 175.698 176.117 0.012 0.000 1.056 329 I CA -0.402 60.892 61.300 -0.009 0.000 1.057 329 I CB 2.137 40.106 38.000 -0.051 0.000 1.240 329 I HN 0.820 nan 8.210 nan 0.000 0.423 330 E N 6.227 126.438 120.200 0.018 0.000 2.115 330 E HA 0.316 4.666 4.350 0.000 0.000 0.282 330 E C -0.483 176.144 176.600 0.044 0.000 0.987 330 E CA -0.435 55.982 56.400 0.028 0.000 0.797 330 E CB 0.948 30.665 29.700 0.029 0.000 1.086 330 E HN 0.704 nan 8.360 nan 0.000 0.397 331 T N 2.221 116.812 114.554 0.063 0.000 2.828 331 T HA 0.192 4.542 4.350 0.000 0.000 0.290 331 T C 0.136 174.881 174.700 0.074 0.000 1.019 331 T CA -0.831 61.319 62.100 0.083 0.000 1.031 331 T CB 1.263 70.218 68.868 0.145 0.000 1.001 331 T HN 0.360 nan 8.240 nan 0.000 0.531 332 Q N 0.720 120.567 119.800 0.078 0.000 2.394 332 Q HA 0.458 4.798 4.340 0.000 0.000 0.259 332 Q C 0.958 177.002 176.000 0.073 0.000 1.021 332 Q CA 0.171 56.017 55.803 0.071 0.000 0.805 332 Q CB 0.948 29.729 28.738 0.072 0.000 1.226 332 Q HN 1.303 nan 8.270 nan 0.000 0.476 333 G N 1.851 110.692 108.800 0.070 0.000 2.198 333 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 333 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 333 G C 0.698 175.657 174.900 0.099 0.000 1.025 333 G CA 0.712 45.855 45.100 0.072 0.000 0.769 333 G HN 1.257 nan 8.290 nan 0.000 0.507 334 G N -0.718 108.161 108.800 0.130 0.000 2.295 334 G HA2 -0.134 3.826 3.960 0.000 0.000 0.287 334 G HA3 -0.134 3.826 3.960 0.000 0.000 0.287 334 G C 0.016 175.015 174.900 0.165 0.000 1.055 334 G CA 0.856 46.090 45.100 0.223 0.000 0.922 334 G HN 1.257 nan 8.290 nan 0.000 0.503 335 D N 0.213 120.680 120.400 0.113 0.000 2.524 335 D HA 0.391 5.031 4.640 0.000 0.000 0.222 335 D C 1.804 178.129 176.300 0.043 0.000 1.142 335 D CA 0.094 54.133 54.000 0.065 0.000 0.973 335 D CB 0.544 41.381 40.800 0.061 0.000 1.025 335 D HN 0.521 nan 8.370 nan 0.000 0.519 336 V N 0.902 120.813 119.914 -0.005 0.000 3.141 336 V HA -0.032 4.088 4.120 0.000 0.000 0.265 336 V C 1.468 177.540 176.094 -0.038 0.000 1.126 336 V CA 0.948 63.218 62.300 -0.050 0.000 1.141 336 V CB -0.325 31.389 31.823 -0.182 0.000 0.743 336 V HN 0.265 nan 8.190 nan 0.000 0.492 337 S N 0.758 116.447 115.700 -0.018 0.000 2.593 337 S HA 0.525 4.995 4.470 0.000 0.000 0.217 337 S C 1.312 175.929 174.600 0.027 0.000 0.966 337 S CA 0.386 58.584 58.200 -0.004 0.000 0.914 337 S CB -0.206 62.992 63.200 -0.004 0.000 0.776 337 S HN 0.924 nan 8.310 nan 0.000 0.523 338 A N 1.005 123.848 122.820 0.039 0.000 2.307 338 A HA 0.299 4.619 4.320 0.000 0.000 0.271 338 A C 0.994 178.643 177.584 0.110 0.000 1.188 338 A CA 0.056 52.140 52.037 0.077 0.000 0.810 338 A CB -0.299 18.747 19.000 0.076 0.000 1.123 338 A HN 0.315 nan 8.150 nan 0.000 0.509 339 Y N -0.235 120.055 120.300 -0.017 0.000 2.109 339 Y HA -0.129 4.421 4.550 0.000 0.000 0.281 339 Y C 2.066 177.898 175.900 -0.114 0.000 1.113 339 Y CA 1.795 59.864 58.100 -0.051 0.000 1.098 339 Y CB -0.467 37.978 38.460 -0.026 0.000 0.996 339 Y HN 0.415 nan 8.280 nan 0.000 0.485 340 I N 1.090 121.416 120.570 -0.406 0.000 2.118 340 I HA -0.242 3.928 4.170 0.000 0.000 0.241 340 I C -0.333 175.582 176.117 -0.337 0.000 1.070 340 I CA 1.784 62.745 61.300 -0.565 0.000 1.327 340 I CB -2.828 34.870 38.000 -0.503 0.000 1.034 340 I HN 0.213 nan 8.210 nan 0.000 0.405 341 P HA -0.119 nan 4.420 nan 0.000 0.216 341 P C 1.791 179.027 177.300 -0.106 0.000 1.150 341 P CA 1.746 64.776 63.100 -0.118 0.000 0.843 341 P CB -0.202 31.470 31.700 -0.047 0.000 0.787 342 T N -0.898 113.602 114.554 -0.091 0.000 2.821 342 T HA -0.105 4.245 4.350 0.000 0.000 0.267 342 T C 1.563 176.233 174.700 -0.051 0.000 1.046 342 T CA 1.347 63.413 62.100 -0.057 0.000 1.139 342 T CB -0.865 67.991 68.868 -0.020 0.000 0.871 342 T HN 0.113 nan 8.240 nan 0.000 0.454 343 N N 1.076 119.717 118.700 -0.098 0.000 2.069 343 N HA -0.068 4.672 4.740 0.000 0.000 0.191 343 N C 1.851 177.403 175.510 0.071 0.000 1.031 343 N CA 0.841 53.923 53.050 0.054 0.000 0.852 343 N CB -0.724 37.747 38.487 -0.028 0.000 1.018 343 N HN 0.241 nan 8.380 nan 0.000 0.423 344 V N 0.987 120.834 119.914 -0.112 0.000 2.788 344 V HA 0.022 4.142 4.120 0.000 0.000 0.251 344 V C 2.112 178.168 176.094 -0.063 0.000 1.068 344 V CA 0.648 62.865 62.300 -0.139 0.000 1.090 344 V CB -0.282 31.395 31.823 -0.243 0.000 0.710 344 V HN 0.225 nan 8.190 nan 0.000 0.467 345 I N 1.359 121.903 120.570 -0.045 0.000 2.394 345 I HA -0.187 3.983 4.170 0.000 0.000 0.251 345 I C 2.552 178.669 176.117 -0.001 0.000 1.136 345 I CA 1.747 63.031 61.300 -0.026 0.000 1.425 345 I CB -0.256 37.723 38.000 -0.034 0.000 1.079 345 I HN 0.486 nan 8.210 nan 0.000 0.425 346 S N 0.512 116.230 115.700 0.030 0.000 2.489 346 S HA -0.006 4.464 4.470 0.000 0.000 0.228 346 S C 1.869 176.512 174.600 0.071 0.000 0.995 346 S CA 0.336 58.570 58.200 0.057 0.000 0.934 346 S CB -0.225 63.026 63.200 0.085 0.000 0.771 346 S HN 0.249 nan 8.310 nan 0.000 0.522 347 I N 2.903 123.505 120.570 0.053 0.000 2.206 347 I HA -0.016 4.154 4.170 0.000 0.000 0.239 347 I C 1.720 177.832 176.117 -0.009 0.000 1.078 347 I CA 1.191 62.496 61.300 0.010 0.000 1.367 347 I CB -2.158 35.803 38.000 -0.064 0.000 1.078 347 I HN 0.456 nan 8.210 nan 0.000 0.413 348 T N 0.125 114.667 114.554 -0.020 0.000 2.795 348 T HA 0.018 4.368 4.350 0.000 0.000 0.314 348 T C 0.264 174.961 174.700 -0.006 0.000 1.069 348 T CA -0.381 61.708 62.100 -0.017 0.000 1.071 348 T CB 0.718 69.576 68.868 -0.018 0.000 0.988 348 T HN 0.119 nan 8.240 nan 0.000 0.543 349 D N 1.056 121.453 120.400 -0.006 0.000 2.889 349 D HA 0.442 5.082 4.640 0.000 0.000 0.243 349 D C 0.846 177.146 176.300 -0.000 0.000 1.270 349 D CA 0.223 54.222 54.000 -0.002 0.000 0.838 349 D CB -0.401 40.396 40.800 -0.005 0.000 1.040 349 D HN 1.047 nan 8.370 nan 0.000 0.480 350 G N 0.269 109.070 108.800 0.002 0.000 2.317 350 G HA2 0.123 4.083 3.960 0.000 0.000 0.445 350 G HA3 0.123 4.083 3.960 0.000 0.000 0.445 350 G C -1.456 173.452 174.900 0.013 0.000 1.486 350 G CA -1.063 44.042 45.100 0.007 0.000 0.991 350 G HN 0.012 nan 8.290 nan 0.000 0.660 351 Q N -0.647 119.167 119.800 0.023 0.000 2.399 351 Q HA 0.773 5.113 4.340 0.000 0.000 0.276 351 Q C -0.030 176.010 176.000 0.067 0.000 1.098 351 Q CA -0.826 55.003 55.803 0.043 0.000 0.827 351 Q CB 2.336 31.100 28.738 0.042 0.000 1.386 351 Q HN 0.510 nan 8.270 nan 0.000 0.443 352 I N 2.445 123.067 120.570 0.086 0.000 2.621 352 I HA 0.227 4.397 4.170 0.000 0.000 0.276 352 I C -0.983 175.219 176.117 0.141 0.000 1.118 352 I CA -0.502 60.853 61.300 0.091 0.000 1.159 352 I CB -0.163 37.866 38.000 0.048 0.000 1.357 352 I HN 0.544 nan 8.210 nan 0.000 0.513 353 F N 6.447 126.401 119.950 0.007 0.000 2.456 353 F HA 0.428 4.955 4.527 0.000 0.000 0.358 353 F C -0.286 175.524 175.800 0.016 0.000 1.095 353 F CA -0.361 57.645 58.000 0.010 0.000 1.216 353 F CB 0.770 39.778 39.000 0.013 0.000 1.125 353 F HN 0.205 nan 8.300 nan 0.000 0.549 354 L N 6.394 127.233 121.223 -0.641 0.000 2.316 354 L HA 0.366 4.706 4.340 0.000 0.000 0.280 354 L C -0.428 176.020 176.870 -0.703 0.000 1.006 354 L CA -0.507 54.040 54.840 -0.488 0.000 0.836 354 L CB 1.359 43.255 42.059 -0.272 0.000 1.221 354 L HN 0.547 nan 8.230 nan 0.000 0.418 355 E N 1.641 121.571 120.200 -0.450 0.000 2.200 355 E HA 0.286 4.636 4.350 0.000 0.000 0.283 355 E C 0.528 177.085 176.600 -0.073 0.000 1.015 355 E CA -0.243 55.997 56.400 -0.267 0.000 0.819 355 E CB 2.106 31.769 29.700 -0.061 0.000 1.081 355 E HN 0.740 nan 8.360 nan 0.000 0.397 356 A N 3.671 126.477 122.820 -0.023 0.000 1.933 356 A HA -0.243 4.077 4.320 0.000 0.000 0.218 356 A C 1.958 179.700 177.584 0.264 0.000 1.175 356 A CA 1.643 53.745 52.037 0.108 0.000 0.628 356 A CB -0.284 18.802 19.000 0.142 0.000 0.814 356 A HN 0.815 nan 8.150 nan 0.000 0.444 357 E N -0.156 120.156 120.200 0.186 0.000 2.118 357 E HA -0.172 4.178 4.350 0.000 0.000 0.195 357 E C 1.732 178.441 176.600 0.181 0.000 0.992 357 E CA 1.110 57.624 56.400 0.191 0.000 0.804 357 E CB -0.185 29.588 29.700 0.122 0.000 0.741 357 E HN 0.649 nan 8.360 nan 0.000 0.458 358 L N 0.081 121.386 121.223 0.137 0.000 2.395 358 L HA -0.044 4.296 4.340 0.000 0.000 0.218 358 L C 2.130 179.062 176.870 0.104 0.000 1.130 358 L CA 0.132 55.034 54.840 0.104 0.000 0.826 358 L CB -0.217 41.887 42.059 0.075 0.000 0.941 358 L HN 0.204 nan 8.230 nan 0.000 0.451 359 F N 0.042 119.968 119.950 -0.039 0.000 2.074 359 F HA -0.217 4.310 4.527 0.000 0.000 0.293 359 F C 2.194 177.901 175.800 -0.156 0.000 1.116 359 F CA 1.544 59.452 58.000 -0.154 0.000 1.212 359 F CB -0.396 38.424 39.000 -0.300 0.000 0.998 359 F HN -0.066 nan 8.300 nan 0.000 0.471 360 Y N 0.432 120.760 120.300 0.048 0.000 2.352 360 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 360 Y C 2.334 178.187 175.900 -0.078 0.000 1.136 360 Y CA 1.431 59.499 58.100 -0.053 0.000 1.227 360 Y CB -0.676 37.824 38.460 0.065 0.000 0.991 360 Y HN 0.054 nan 8.280 nan 0.000 0.545 361 K N -0.214 120.246 120.400 0.099 0.000 2.515 361 K HA -0.009 4.311 4.320 0.000 0.000 0.196 361 K C 1.306 177.901 176.600 -0.009 0.000 1.038 361 K CA 0.925 57.244 56.287 0.053 0.000 0.967 361 K CB -0.277 32.263 32.500 0.067 0.000 0.780 361 K HN 0.487 nan 8.250 nan 0.000 0.483 362 G N 0.449 109.197 108.800 -0.087 0.000 2.253 362 G HA2 -0.189 3.771 3.960 0.000 0.000 0.209 362 G HA3 -0.189 3.771 3.960 0.000 0.000 0.209 362 G C -0.112 174.716 174.900 -0.120 0.000 0.997 362 G CA -0.113 44.916 45.100 -0.117 0.000 0.640 362 G HN 0.148 nan 8.290 nan 0.000 0.496 363 I N 2.429 122.951 120.570 -0.081 0.000 2.436 363 I HA 0.482 4.652 4.170 0.000 0.000 0.289 363 I C 0.761 176.844 176.117 -0.056 0.000 1.083 363 I CA 0.276 61.550 61.300 -0.044 0.000 1.372 363 I CB 0.794 38.797 38.000 0.006 0.000 1.408 363 I HN 0.120 nan 8.210 nan 0.000 0.516 364 R N 7.524 127.994 120.500 -0.049 0.000 2.538 364 R HA 0.455 4.795 4.340 0.000 0.000 0.292 364 R C -2.635 173.664 176.300 -0.001 0.000 1.008 364 R CA -1.702 54.390 56.100 -0.014 0.000 0.896 364 R CB 2.065 32.331 30.300 -0.056 0.000 1.187 364 R HN 0.289 nan 8.270 nan 0.000 0.440 365 P HA 0.091 nan 4.420 nan 0.000 0.275 365 P C -0.607 176.718 177.300 0.041 0.000 1.228 365 P CA -0.424 62.698 63.100 0.036 0.000 0.786 365 P CB 1.019 32.725 31.700 0.011 0.000 0.927 366 A N 4.373 127.236 122.820 0.071 0.000 2.981 366 A HA 0.261 4.581 4.320 0.000 0.000 0.280 366 A C 0.424 178.009 177.584 0.001 0.000 1.743 366 A CA -0.224 51.844 52.037 0.052 0.000 1.430 366 A CB -1.528 17.528 19.000 0.093 0.000 1.085 366 A HN 0.445 nan 8.150 nan 0.000 0.597 367 I N 1.748 122.330 120.570 0.019 0.000 2.330 367 I HA 0.129 4.299 4.170 0.000 0.000 0.289 367 I C 0.074 176.229 176.117 0.062 0.000 1.001 367 I CA -0.740 60.577 61.300 0.029 0.000 1.193 367 I CB 1.341 39.361 38.000 0.033 0.000 1.345 367 I HN 0.464 nan 8.210 nan 0.000 0.461 368 N N 5.542 124.300 118.700 0.097 0.000 2.431 368 N HA 0.066 4.806 4.740 0.000 0.000 0.265 368 N C 0.835 176.419 175.510 0.123 0.000 1.184 368 N CA -0.031 53.101 53.050 0.136 0.000 0.943 368 N CB 1.300 39.921 38.487 0.223 0.000 1.080 368 N HN 0.410 nan 8.380 nan 0.000 0.477 369 V N 2.940 122.914 119.914 0.100 0.000 2.828 369 V HA -0.118 4.002 4.120 0.000 0.000 0.260 369 V C 1.966 178.108 176.094 0.079 0.000 1.101 369 V CA 2.050 64.401 62.300 0.085 0.000 1.123 369 V CB -1.099 30.776 31.823 0.086 0.000 0.704 369 V HN 0.782 nan 8.190 nan 0.000 0.493 370 G N -0.170 108.681 108.800 0.084 0.000 2.508 370 G HA2 -0.035 3.925 3.960 0.000 0.000 0.212 370 G HA3 -0.035 3.925 3.960 0.000 0.000 0.212 370 G C 1.421 176.350 174.900 0.050 0.000 1.206 370 G CA 0.248 45.384 45.100 0.061 0.000 0.822 370 G HN 0.439 nan 8.290 nan 0.000 0.550 371 L N 1.742 123.003 121.223 0.062 0.000 2.291 371 L HA 0.097 4.437 4.340 0.000 0.000 0.214 371 L C 1.333 178.225 176.870 0.038 0.000 1.120 371 L CA 0.435 55.280 54.840 0.009 0.000 0.799 371 L CB -0.262 41.749 42.059 -0.079 0.000 0.925 371 L HN 0.274 nan 8.230 nan 0.000 0.446 372 S N 0.406 116.164 115.700 0.097 0.000 2.475 372 S HA 0.583 5.053 4.470 0.000 0.000 0.281 372 S C -0.290 174.343 174.600 0.056 0.000 1.198 372 S CA -0.709 57.547 58.200 0.095 0.000 1.063 372 S CB 1.572 64.846 63.200 0.124 0.000 0.972 372 S HN 0.071 nan 8.310 nan 0.000 0.486 373 V N -0.628 119.310 119.914 0.040 0.000 3.182 373 V HA 0.936 5.056 4.120 0.000 0.000 0.308 373 V C -0.476 175.630 176.094 0.021 0.000 1.240 373 V CA -0.812 61.505 62.300 0.027 0.000 1.063 373 V CB 1.469 33.303 31.823 0.017 0.000 1.076 373 V HN 0.919 nan 8.190 nan 0.000 0.446 374 S N -0.525 115.184 115.700 0.015 0.000 2.733 374 S HA 0.509 4.979 4.470 0.000 0.000 0.294 374 S C 0.532 175.135 174.600 0.006 0.000 1.149 374 S CA -0.657 57.549 58.200 0.009 0.000 1.034 374 S CB 1.691 64.895 63.200 0.007 0.000 1.015 374 S HN 0.818 nan 8.310 nan 0.000 0.486 375 R N 2.507 123.009 120.500 0.004 0.000 2.096 375 R HA -0.058 4.282 4.340 0.000 0.000 0.235 375 R C 1.759 178.061 176.300 0.002 0.000 1.127 375 R CA 1.652 57.755 56.100 0.003 0.000 0.968 375 R CB -0.422 29.880 30.300 0.003 0.000 0.861 375 R HN 0.587 nan 8.270 nan 0.000 0.440 376 V N 0.286 120.199 119.914 -0.001 0.000 2.490 376 V HA -0.100 4.020 4.120 0.000 0.000 0.250 376 V C 1.679 177.773 176.094 0.001 0.000 1.061 376 V CA 1.416 63.715 62.300 -0.003 0.000 1.064 376 V CB -1.223 30.593 31.823 -0.012 0.000 0.670 376 V HN 0.715 nan 8.190 nan 0.000 0.461 377 G N 1.013 109.814 108.800 0.002 0.000 2.574 377 G HA2 -0.384 3.576 3.960 0.000 0.000 0.286 377 G HA3 -0.384 3.576 3.960 0.000 0.000 0.286 377 G C 0.977 175.880 174.900 0.004 0.000 1.212 377 G CA 1.027 46.130 45.100 0.005 0.000 0.979 377 G HN 1.064 nan 8.290 nan 0.000 0.557 378 S N 0.549 116.254 115.700 0.008 0.000 2.603 378 S HA 0.396 4.866 4.470 0.000 0.000 0.229 378 S C 2.355 176.960 174.600 0.009 0.000 0.972 378 S CA 1.270 59.475 58.200 0.008 0.000 0.935 378 S CB -0.030 63.176 63.200 0.011 0.000 0.769 378 S HN 1.967 nan 8.310 nan 0.000 0.536 379 A N 1.547 124.372 122.820 0.008 0.000 1.930 379 A HA 0.511 4.831 4.320 0.000 0.000 0.217 379 A C 1.767 179.359 177.584 0.014 0.000 1.175 379 A CA 1.066 53.112 52.037 0.014 0.000 0.627 379 A CB -0.755 18.254 19.000 0.015 0.000 0.815 379 A HN 0.981 nan 8.150 nan 0.000 0.443 380 A N -0.503 122.314 122.820 -0.006 0.000 3.232 380 A HA 0.575 4.895 4.320 0.000 0.000 0.312 380 A C -0.054 177.510 177.584 -0.033 0.000 1.185 380 A CA -0.284 51.735 52.037 -0.030 0.000 1.011 380 A CB -0.167 18.799 19.000 -0.056 0.000 1.096 380 A HN 0.495 nan 8.150 nan 0.000 0.543 381 Q N 0.221 120.011 119.800 -0.016 0.000 2.482 381 Q HA 0.472 4.812 4.340 0.000 0.000 0.286 381 Q C -1.432 174.566 176.000 -0.003 0.000 1.007 381 Q CA -0.641 55.154 55.803 -0.013 0.000 0.801 381 Q CB 2.413 31.149 28.738 -0.003 0.000 1.455 381 Q HN 0.238 nan 8.270 nan 0.000 0.398 382 V N 4.268 124.182 119.914 -0.000 0.000 2.585 382 V HA -0.024 4.096 4.120 0.000 0.000 0.296 382 V C 1.278 177.383 176.094 0.017 0.000 1.035 382 V CA 0.079 62.386 62.300 0.011 0.000 1.084 382 V CB 0.705 32.541 31.823 0.022 0.000 0.953 382 V HN 0.752 nan 8.190 nan 0.000 0.483 383 K N 3.798 124.209 120.400 0.018 0.000 2.152 383 K HA -0.180 4.140 4.320 0.000 0.000 0.206 383 K C 2.106 178.720 176.600 0.024 0.000 1.048 383 K CA 1.595 57.894 56.287 0.020 0.000 0.933 383 K CB -0.568 31.943 32.500 0.018 0.000 0.721 383 K HN 0.826 nan 8.250 nan 0.000 0.447 384 A N 1.164 123.999 122.820 0.026 0.000 1.873 384 A HA -0.133 4.187 4.320 0.000 0.000 0.215 384 A C 2.185 179.790 177.584 0.035 0.000 1.186 384 A CA 1.116 53.170 52.037 0.029 0.000 0.616 384 A CB -0.567 18.450 19.000 0.029 0.000 0.823 384 A HN 0.200 nan 8.150 nan 0.000 0.442 385 L N -0.160 121.083 121.223 0.033 0.000 2.265 385 L HA -0.068 4.272 4.340 0.000 0.000 0.215 385 L C 2.201 179.089 176.870 0.030 0.000 1.117 385 L CA 2.120 56.980 54.840 0.033 0.000 0.782 385 L CB -0.404 41.672 42.059 0.029 0.000 0.914 385 L HN 0.480 nan 8.230 nan 0.000 0.441 386 K N -1.595 118.821 120.400 0.027 0.000 2.228 386 K HA -0.156 4.164 4.320 0.000 0.000 0.202 386 K C 1.957 178.575 176.600 0.029 0.000 1.051 386 K CA 0.769 57.070 56.287 0.024 0.000 0.960 386 K CB 0.219 32.731 32.500 0.020 0.000 0.743 386 K HN 0.284 nan 8.250 nan 0.000 0.458 387 Q N 0.215 120.038 119.800 0.037 0.000 1.969 387 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 387 Q C 2.083 178.119 176.000 0.061 0.000 0.978 387 Q CA 2.038 57.870 55.803 0.049 0.000 0.830 387 Q CB -0.279 28.493 28.738 0.056 0.000 0.896 387 Q HN 0.275 nan 8.270 nan 0.000 0.431 388 V N -1.333 118.629 119.914 0.080 0.000 2.324 388 V HA -0.085 4.035 4.120 0.000 0.000 0.250 388 V C 1.041 177.153 176.094 0.029 0.000 1.060 388 V CA 1.371 63.731 62.300 0.099 0.000 1.042 388 V CB -1.406 30.493 31.823 0.127 0.000 0.650 388 V HN 0.251 nan 8.190 nan 0.000 0.450 389 A N 0.868 123.699 122.820 0.018 0.000 2.621 389 A HA 0.685 5.005 4.320 0.000 0.000 0.329 389 A C 1.397 178.983 177.584 0.002 0.000 1.458 389 A CA 0.236 52.270 52.037 -0.005 0.000 1.052 389 A CB 0.263 19.263 19.000 -0.000 0.000 1.142 389 A HN 0.513 nan 8.150 nan 0.000 0.523 390 G N 0.579 109.375 108.800 -0.007 0.000 2.394 390 G HA2 0.118 4.078 3.960 0.000 0.000 0.214 390 G HA3 0.118 4.078 3.960 0.000 0.000 0.214 390 G C 0.704 175.614 174.900 0.017 0.000 1.176 390 G CA 1.164 46.268 45.100 0.006 0.000 0.786 390 G HN 0.745 nan 8.290 nan 0.000 0.533 391 S N -0.715 114.999 115.700 0.023 0.000 2.646 391 S HA 0.135 4.605 4.470 0.000 0.000 0.217 391 S C 0.612 175.258 174.600 0.077 0.000 0.836 391 S CA -0.578 57.653 58.200 0.050 0.000 1.094 391 S CB 0.662 63.902 63.200 0.066 0.000 1.557 391 S HN 0.135 nan 8.310 nan 0.000 0.449 392 L N 2.458 123.704 121.223 0.038 0.000 2.191 392 L HA 0.166 4.506 4.340 0.000 0.000 0.212 392 L C 2.108 179.030 176.870 0.086 0.000 1.103 392 L CA 1.868 56.731 54.840 0.039 0.000 0.769 392 L CB -0.223 41.825 42.059 -0.018 0.000 0.908 392 L HN 0.367 nan 8.230 nan 0.000 0.438 393 K N -1.032 119.409 120.400 0.068 0.000 2.155 393 K HA -0.101 4.219 4.320 0.000 0.000 0.203 393 K C 1.888 178.537 176.600 0.081 0.000 1.052 393 K CA 1.174 57.501 56.287 0.066 0.000 0.948 393 K CB 0.010 32.538 32.500 0.047 0.000 0.728 393 K HN 0.395 nan 8.250 nan 0.000 0.448 394 L N -0.401 120.877 121.223 0.091 0.000 2.249 394 L HA 0.013 4.353 4.340 0.000 0.000 0.207 394 L C 2.087 179.015 176.870 0.098 0.000 1.090 394 L CA 0.166 55.052 54.840 0.077 0.000 0.802 394 L CB -0.240 41.855 42.059 0.060 0.000 0.947 394 L HN 0.107 nan 8.230 nan 0.000 0.453 395 F N 0.838 120.791 119.950 0.005 0.000 2.146 395 F HA -0.176 4.351 4.527 0.000 0.000 0.298 395 F C 2.084 177.905 175.800 0.035 0.000 1.096 395 F CA 1.524 59.528 58.000 0.006 0.000 1.275 395 F CB 0.021 39.010 39.000 -0.019 0.000 1.008 395 F HN -0.114 nan 8.300 nan 0.000 0.480 396 L N -0.646 120.733 121.223 0.259 0.000 2.156 396 L HA -0.083 4.257 4.340 0.000 0.000 0.208 396 L C 2.726 179.688 176.870 0.153 0.000 1.095 396 L CA 0.851 55.812 54.840 0.202 0.000 0.770 396 L CB -1.115 41.030 42.059 0.143 0.000 0.914 396 L HN 0.167 nan 8.230 nan 0.000 0.439 397 A N -0.027 122.848 122.820 0.091 0.000 1.902 397 A HA -0.249 4.071 4.320 0.000 0.000 0.217 397 A C 2.224 179.813 177.584 0.009 0.000 1.181 397 A CA 1.574 53.643 52.037 0.053 0.000 0.623 397 A CB -0.425 18.596 19.000 0.035 0.000 0.818 397 A HN 0.492 nan 8.150 nan 0.000 0.443 398 Q N -2.316 117.459 119.800 -0.043 0.000 2.230 398 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 398 Q C 1.896 177.826 176.000 -0.116 0.000 0.963 398 Q CA 1.420 57.151 55.803 -0.120 0.000 0.866 398 Q CB -0.290 28.317 28.738 -0.217 0.000 0.931 398 Q HN 0.848 nan 8.270 nan 0.000 0.452 399 Y N 1.323 121.515 120.300 -0.180 0.000 2.200 399 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 399 Y C 2.300 178.163 175.900 -0.062 0.000 1.137 399 Y CA 1.366 59.390 58.100 -0.127 0.000 1.163 399 Y CB 0.083 38.514 38.460 -0.047 0.000 0.988 399 Y HN -0.132 nan 8.280 nan 0.000 0.518 400 R N 0.525 121.027 120.500 0.002 0.000 2.148 400 R HA -0.183 4.157 4.340 0.000 0.000 0.227 400 R C 2.215 178.456 176.300 -0.097 0.000 1.103 400 R CA 1.473 57.543 56.100 -0.050 0.000 0.983 400 R CB -0.254 30.076 30.300 0.051 0.000 0.874 400 R HN 0.520 nan 8.270 nan 0.000 0.451 401 E N 0.035 120.176 120.200 -0.098 0.000 2.153 401 E HA -0.118 4.232 4.350 0.000 0.000 0.194 401 E C 0.038 176.560 176.600 -0.130 0.000 0.988 401 E CA 0.880 57.222 56.400 -0.097 0.000 0.811 401 E CB 0.295 29.925 29.700 -0.117 0.000 0.746 401 E HN 0.088 nan 8.360 nan 0.000 0.466 402 V N 1.181 120.959 119.914 -0.227 0.000 2.525 402 V HA 0.238 4.358 4.120 0.000 0.000 0.326 402 V C 0.577 176.577 176.094 -0.157 0.000 1.477 402 V CA 0.300 62.469 62.300 -0.219 0.000 1.579 402 V CB 0.102 31.723 31.823 -0.336 0.000 1.489 402 V HN 0.268 nan 8.190 nan 0.000 0.541 403 A N 2.149 124.932 122.820 -0.062 0.000 2.134 403 A HA 0.519 4.839 4.320 0.000 0.000 0.223 403 A C 2.147 179.739 177.584 0.014 0.000 1.738 403 A CA 0.932 52.931 52.037 -0.063 0.000 0.722 403 A CB -0.718 18.250 19.000 -0.055 0.000 1.346 403 A HN 0.636 nan 8.150 nan 0.000 0.557 404 A N -1.441 121.403 122.820 0.038 0.000 2.125 404 A HA 0.013 4.333 4.320 0.000 0.000 0.219 404 A C 1.890 179.546 177.584 0.120 0.000 1.156 404 A CA 1.424 53.470 52.037 0.015 0.000 0.671 404 A CB -0.786 18.226 19.000 0.020 0.000 0.794 404 A HN 0.630 nan 8.150 nan 0.000 0.459 405 F N 0.715 120.708 119.950 0.071 0.000 2.171 405 F HA -0.050 4.477 4.527 0.000 0.000 0.300 405 F C 2.079 178.009 175.800 0.218 0.000 1.090 405 F CA 1.334 59.433 58.000 0.164 0.000 1.293 405 F CB -0.007 39.021 39.000 0.046 0.000 1.013 405 F HN 0.217 nan 8.300 nan 0.000 0.486 406 A N -0.729 122.280 122.820 0.315 0.000 2.460 406 A HA 0.186 4.506 4.320 0.000 0.000 0.258 406 A C 0.892 178.511 177.584 0.060 0.000 1.300 406 A CA -0.213 51.953 52.037 0.215 0.000 0.913 406 A CB -0.329 18.757 19.000 0.144 0.000 1.031 406 A HN 0.288 nan 8.150 nan 0.000 0.512 407 Q N -0.164 119.577 119.800 -0.098 0.000 2.375 407 Q HA 0.377 4.717 4.340 0.000 0.000 0.316 407 Q C -1.184 174.464 176.000 -0.587 0.000 0.927 407 Q CA 0.244 55.857 55.803 -0.318 0.000 1.029 407 Q CB -0.423 28.087 28.738 -0.380 0.000 1.202 407 Q HN 0.621 nan 8.270 nan 0.000 0.431 415 S N 0.656 116.368 115.700 0.020 0.000 2.423 415 S HA 0.032 4.502 4.470 0.000 0.000 0.231 415 S C 1.828 176.432 174.600 0.006 0.000 1.014 415 S CA 2.469 60.676 58.200 0.011 0.000 0.965 415 S CB -0.990 62.212 63.200 0.004 0.000 0.785 415 S HN 1.259 nan 8.310 nan 0.000 0.495 416 T N -1.350 113.207 114.554 0.006 0.000 3.118 416 T HA 0.138 4.488 4.350 0.000 0.000 0.260 416 T C 1.672 176.381 174.700 0.016 0.000 1.139 416 T CA 0.761 62.853 62.100 -0.014 0.000 1.085 416 T CB 0.037 68.882 68.868 -0.039 0.000 0.934 416 T HN 0.285 nan 8.240 nan 0.000 0.518 417 K N 1.218 121.639 120.400 0.034 0.000 2.155 417 K HA -0.094 4.226 4.320 0.000 0.000 0.203 417 K C 2.343 178.974 176.600 0.052 0.000 1.052 417 K CA 1.287 57.602 56.287 0.047 0.000 0.948 417 K CB -0.231 32.294 32.500 0.042 0.000 0.728 417 K HN 0.478 nan 8.250 nan 0.000 0.448 418 Q N 0.605 120.430 119.800 0.042 0.000 2.030 418 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 418 Q C 1.559 177.612 176.000 0.087 0.000 0.986 418 Q CA 2.982 58.814 55.803 0.050 0.000 0.843 418 Q CB -0.611 28.150 28.738 0.038 0.000 0.904 418 Q HN 0.378 nan 8.270 nan 0.000 0.420 419 T N -1.694 112.910 114.554 0.083 0.000 3.163 419 T HA -0.013 4.338 4.350 0.000 0.000 0.260 419 T C 1.541 176.352 174.700 0.185 0.000 1.156 419 T CA 0.745 62.917 62.100 0.121 0.000 1.072 419 T CB -0.075 68.773 68.868 -0.034 0.000 0.937 419 T HN 0.326 nan 8.240 nan 0.000 0.528 420 L N -0.044 121.275 121.223 0.159 0.000 2.408 420 L HA 0.238 4.578 4.340 0.000 0.000 0.215 420 L C 2.346 179.350 176.870 0.222 0.000 1.081 420 L CA 0.311 55.287 54.840 0.228 0.000 0.840 420 L CB 0.113 42.244 42.059 0.121 0.000 1.002 420 L HN 0.096 nan 8.230 nan 0.000 0.468 421 V N -0.021 119.969 119.914 0.128 0.000 2.255 421 V HA -0.219 3.901 4.120 0.000 0.000 0.243 421 V C 2.582 178.698 176.094 0.036 0.000 1.038 421 V CA 1.960 64.302 62.300 0.071 0.000 1.008 421 V CB -0.591 31.253 31.823 0.036 0.000 0.645 421 V HN 0.437 nan 8.190 nan 0.000 0.449 422 R N 0.248 120.775 120.500 0.045 0.000 2.091 422 R HA -0.153 4.187 4.340 0.000 0.000 0.238 422 R C 2.309 178.575 176.300 -0.057 0.000 1.136 422 R CA 1.864 57.954 56.100 -0.017 0.000 0.959 422 R CB -0.799 29.500 30.300 -0.001 0.000 0.856 422 R HN 0.556 nan 8.270 nan 0.000 0.437 423 G N 0.145 108.954 108.800 0.015 0.000 2.422 423 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 423 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 423 G C 1.257 175.657 174.900 -0.835 0.000 1.146 423 G CA 0.701 45.554 45.100 -0.411 0.000 0.769 423 G HN 0.459 nan 8.290 nan 0.000 0.547 424 E N -0.064 119.913 120.200 -0.373 0.000 2.106 424 E HA -0.063 4.287 4.350 0.000 0.000 0.192 424 E C 2.695 179.217 176.600 -0.130 0.000 0.984 424 E CA 0.578 56.900 56.400 -0.130 0.000 0.806 424 E CB 0.034 29.799 29.700 0.109 0.000 0.750 424 E HN 0.371 nan 8.360 nan 0.000 0.458 425 R N -0.201 120.222 120.500 -0.129 0.000 2.080 425 R HA 0.047 4.387 4.340 0.000 0.000 0.222 425 R C 2.520 178.733 176.300 -0.145 0.000 1.107 425 R CA 0.519 56.548 56.100 -0.118 0.000 0.980 425 R CB -0.161 30.067 30.300 -0.120 0.000 0.879 425 R HN 0.175 nan 8.270 nan 0.000 0.439 426 L N 0.437 121.551 121.223 -0.182 0.000 2.081 426 L HA -0.254 4.086 4.340 0.000 0.000 0.212 426 L C 2.137 178.922 176.870 -0.141 0.000 1.080 426 L CA 1.522 56.256 54.840 -0.177 0.000 0.754 426 L CB -0.655 41.278 42.059 -0.209 0.000 0.893 426 L HN 0.304 nan 8.230 nan 0.000 0.433 427 T N -1.776 112.681 114.554 -0.161 0.000 2.737 427 T HA -0.269 4.081 4.350 0.000 0.000 0.265 427 T C 1.804 176.468 174.700 -0.060 0.000 1.038 427 T CA 1.250 63.291 62.100 -0.100 0.000 1.144 427 T CB -0.193 68.619 68.868 -0.094 0.000 0.866 427 T HN 0.188 nan 8.240 nan 0.000 0.434 428 Q N 0.340 120.102 119.800 -0.062 0.000 2.364 428 Q HA 0.015 4.355 4.340 0.000 0.000 0.209 428 Q C 1.888 177.866 176.000 -0.037 0.000 0.977 428 Q CA 0.702 56.481 55.803 -0.040 0.000 0.885 428 Q CB -0.468 28.247 28.738 -0.037 0.000 0.941 428 Q HN 0.361 nan 8.270 nan 0.000 0.464 429 L N -0.828 120.361 121.223 -0.056 0.000 2.313 429 L HA 0.061 4.401 4.340 0.000 0.000 0.214 429 L C 1.001 177.855 176.870 -0.026 0.000 1.119 429 L CA 1.224 56.036 54.840 -0.046 0.000 0.809 429 L CB 0.131 42.143 42.059 -0.079 0.000 0.933 429 L HN 0.256 nan 8.230 nan 0.000 0.449 430 L N -0.654 120.552 121.223 -0.028 0.000 2.685 430 L HA 0.127 4.467 4.340 0.000 0.000 0.233 430 L C 0.352 177.217 176.870 -0.008 0.000 1.173 430 L CA -0.077 54.755 54.840 -0.014 0.000 0.961 430 L CB -0.334 41.717 42.059 -0.014 0.000 1.217 430 L HN 0.013 nan 8.230 nan 0.000 0.478 431 K N 1.920 122.314 120.400 -0.010 0.000 2.276 431 K HA 0.296 4.616 4.320 0.000 0.000 0.285 431 K C -0.321 176.277 176.600 -0.003 0.000 1.062 431 K CA -0.012 56.269 56.287 -0.011 0.000 0.918 431 K CB 1.222 33.712 32.500 -0.016 0.000 1.055 431 K HN 0.049 nan 8.250 nan 0.000 0.477 432 Q N 3.161 122.958 119.800 -0.005 0.000 2.359 432 Q HA 0.229 4.569 4.340 0.000 0.000 0.274 432 Q C -1.169 174.830 176.000 -0.003 0.000 1.074 432 Q CA -0.891 54.913 55.803 0.002 0.000 0.810 432 Q CB 1.528 30.269 28.738 0.005 0.000 1.342 432 Q HN 0.511 nan 8.270 nan 0.000 0.427 433 N N 2.269 120.974 118.700 0.009 0.000 2.513 433 N HA 0.140 4.880 4.740 0.000 0.000 0.274 433 N C -0.535 174.979 175.510 0.005 0.000 1.189 433 N CA -0.166 52.893 53.050 0.014 0.000 0.975 433 N CB 0.879 39.388 38.487 0.037 0.000 1.157 433 N HN 0.575 nan 8.380 nan 0.000 0.465 434 Q N -0.099 119.695 119.800 -0.011 0.000 2.540 434 Q HA -0.034 4.306 4.340 0.000 0.000 0.256 434 Q C -0.323 175.671 176.000 -0.010 0.000 1.084 434 Q CA 0.311 56.032 55.803 -0.137 0.000 0.956 434 Q CB 0.125 28.716 28.738 -0.245 0.000 1.303 434 Q HN 0.503 nan 8.270 nan 0.000 0.509 435 Y N -1.144 119.160 120.300 0.006 0.000 3.617 435 Y HA -0.273 4.277 4.550 0.000 0.000 0.215 435 Y C -0.109 175.824 175.900 0.056 0.000 1.178 435 Y CA 0.734 58.836 58.100 0.004 0.000 1.517 435 Y CB -1.988 36.511 38.460 0.064 0.000 1.457 435 Y HN 0.313 nan 8.280 nan 0.000 0.615 436 S N -1.049 114.716 115.700 0.109 0.000 2.407 436 S HA 0.330 4.800 4.470 0.000 0.000 0.166 436 S C -2.237 172.394 174.600 0.051 0.000 1.445 436 S CA -0.922 57.334 58.200 0.092 0.000 1.260 436 S CB 1.165 64.415 63.200 0.083 0.000 1.401 436 S HN -0.003 nan 8.310 nan 0.000 0.379 437 P HA 0.337 nan 4.420 nan 0.000 0.274 437 P C -0.503 176.819 177.300 0.037 0.000 1.264 437 P CA -0.387 62.736 63.100 0.037 0.000 0.795 437 P CB 0.606 32.333 31.700 0.046 0.000 1.064 438 L N -1.169 120.078 121.223 0.039 0.000 2.327 438 L HA 0.728 5.068 4.340 0.000 0.000 0.258 438 L C -0.005 176.889 176.870 0.040 0.000 1.024 438 L CA -1.363 53.496 54.840 0.033 0.000 0.825 438 L CB 1.818 43.898 42.059 0.035 0.000 1.386 438 L HN 0.311 nan 8.230 nan 0.000 0.417 439 A N -0.137 122.697 122.820 0.023 0.000 2.264 439 A HA 0.491 4.811 4.320 0.000 0.000 0.304 439 A C 0.909 178.528 177.584 0.059 0.000 1.100 439 A CA -0.204 51.853 52.037 0.033 0.000 0.839 439 A CB 0.861 19.851 19.000 -0.016 0.000 1.121 439 A HN 0.817 nan 8.150 nan 0.000 0.496 440 T N 0.967 115.575 114.554 0.090 0.000 2.720 440 T HA -0.142 4.208 4.350 0.000 0.000 0.268 440 T C 1.557 176.289 174.700 0.053 0.000 1.037 440 T CA 1.917 64.065 62.100 0.079 0.000 1.144 440 T CB -0.241 68.686 68.868 0.098 0.000 0.864 440 T HN 0.835 nan 8.240 nan 0.000 0.444 441 E N 1.520 121.744 120.200 0.041 0.000 2.409 441 E HA -0.127 4.223 4.350 0.000 0.000 0.198 441 E C 1.432 178.044 176.600 0.020 0.000 1.024 441 E CA 0.904 57.317 56.400 0.022 0.000 0.861 441 E CB -0.236 29.468 29.700 0.007 0.000 0.788 441 E HN 0.596 nan 8.360 nan 0.000 0.521 442 E N 0.313 120.528 120.200 0.025 0.000 2.364 442 E HA 0.028 4.378 4.350 0.000 0.000 0.196 442 E C 1.952 178.581 176.600 0.049 0.000 0.990 442 E CA 0.075 56.493 56.400 0.030 0.000 0.886 442 E CB 0.282 29.993 29.700 0.018 0.000 0.866 442 E HN 0.308 nan 8.360 nan 0.000 0.493 443 Q N 0.194 120.022 119.800 0.048 0.000 2.134 443 Q HA -0.038 4.302 4.340 0.000 0.000 0.195 443 Q C 2.344 178.375 176.000 0.053 0.000 0.958 443 Q CA 0.803 56.635 55.803 0.048 0.000 0.840 443 Q CB 0.208 28.973 28.738 0.045 0.000 0.918 443 Q HN 0.070 nan 8.270 nan 0.000 0.467 444 V N 1.991 121.937 119.914 0.053 0.000 2.231 444 V HA -0.239 3.881 4.120 0.000 0.000 0.248 444 V C -0.795 175.348 176.094 0.081 0.000 1.054 444 V CA 2.294 64.629 62.300 0.059 0.000 1.015 444 V CB -1.617 30.233 31.823 0.046 0.000 0.638 444 V HN 0.259 nan 8.190 nan 0.000 0.444 445 P HA -0.147 nan 4.420 nan 0.000 0.215 445 P C 1.965 179.342 177.300 0.128 0.000 1.153 445 P CA 1.439 64.624 63.100 0.141 0.000 0.853 445 P CB -0.092 31.733 31.700 0.207 0.000 0.788 446 L N -1.155 120.126 121.223 0.097 0.000 2.013 446 L HA -0.201 4.140 4.340 0.000 0.000 0.212 446 L C 2.305 179.163 176.870 -0.019 0.000 1.073 446 L CA 1.407 56.258 54.840 0.018 0.000 0.753 446 L CB -0.948 41.136 42.059 0.042 0.000 0.890 446 L HN -0.046 nan 8.230 nan 0.000 0.432 447 I N -1.155 119.426 120.570 0.019 0.000 2.286 447 I HA -0.327 3.843 4.170 0.000 0.000 0.248 447 I C 2.466 178.585 176.117 0.005 0.000 1.115 447 I CA 1.593 62.892 61.300 -0.002 0.000 1.392 447 I CB -1.286 36.724 38.000 0.016 0.000 1.065 447 I HN 0.269 nan 8.210 nan 0.000 0.418 448 Y N 2.136 122.400 120.300 -0.060 0.000 2.165 448 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 448 Y C 2.632 178.514 175.900 -0.030 0.000 1.155 448 Y CA 2.032 60.106 58.100 -0.042 0.000 1.164 448 Y CB -0.217 38.219 38.460 -0.041 0.000 0.978 448 Y HN 0.133 nan 8.280 nan 0.000 0.513 449 A N -0.324 122.469 122.820 -0.044 0.000 1.972 449 A HA -0.077 4.243 4.320 0.000 0.000 0.219 449 A C 2.414 179.963 177.584 -0.059 0.000 1.169 449 A CA 1.666 53.638 52.037 -0.108 0.000 0.635 449 A CB -1.523 17.262 19.000 -0.358 0.000 0.810 449 A HN 0.586 nan 8.150 nan 0.000 0.446 450 G N -0.812 107.901 108.800 -0.144 0.000 2.404 450 G HA2 0.019 3.979 3.960 0.000 0.000 0.213 450 G HA3 0.019 3.979 3.960 0.000 0.000 0.213 450 G C 1.476 176.227 174.900 -0.249 0.000 1.189 450 G CA 1.104 46.087 45.100 -0.195 0.000 0.796 450 G HN 0.282 nan 8.290 nan 0.000 0.532 451 V N 1.378 121.136 119.914 -0.259 0.000 2.323 451 V HA -0.154 3.966 4.120 0.000 0.000 0.244 451 V C 2.493 178.394 176.094 -0.323 0.000 1.041 451 V CA 1.664 63.770 62.300 -0.322 0.000 1.025 451 V CB -0.598 31.070 31.823 -0.258 0.000 0.656 451 V HN 0.365 nan 8.190 nan 0.000 0.451 452 N N 0.306 118.789 118.700 -0.362 0.000 2.188 452 N HA -0.042 4.698 4.740 0.000 0.000 0.184 452 N C 1.148 176.424 175.510 -0.390 0.000 1.018 452 N CA 1.268 54.072 53.050 -0.411 0.000 0.858 452 N CB 0.136 38.227 38.487 -0.659 0.000 0.989 452 N HN 0.605 nan 8.380 nan 0.000 0.426 453 G N 1.032 109.609 108.800 -0.372 0.000 2.857 453 G HA2 -0.100 3.860 3.960 0.000 0.000 0.166 453 G HA3 -0.100 3.860 3.960 0.000 0.000 0.166 453 G C -1.005 173.619 174.900 -0.461 0.000 1.060 453 G CA -0.622 44.269 45.100 -0.349 0.000 0.976 453 G HN 0.395 nan 8.290 nan 0.000 0.549 457 G N 0.951 109.705 108.800 -0.077 0.000 2.450 457 G HA2 -0.064 3.896 3.960 0.000 0.000 0.220 457 G HA3 -0.064 3.896 3.960 0.000 0.000 0.220 457 G C 0.599 175.470 174.900 -0.049 0.000 1.130 457 G CA 0.661 45.732 45.100 -0.048 0.000 0.760 457 G HN 0.236 nan 8.290 nan 0.000 0.557 458 I N 0.631 121.145 120.570 -0.092 0.000 2.892 458 I HA 0.121 4.291 4.170 0.000 0.000 0.287 458 I C 0.769 176.852 176.117 -0.057 0.000 1.205 458 I CA -0.395 60.852 61.300 -0.087 0.000 1.409 458 I CB 0.580 38.443 38.000 -0.228 0.000 1.367 458 I HN 0.121 nan 8.210 nan 0.000 0.597 459 E N 2.905 123.095 120.200 -0.017 0.000 2.408 459 E HA 0.016 4.366 4.350 0.000 0.000 0.259 459 E C 0.700 177.292 176.600 -0.015 0.000 1.110 459 E CA -0.513 55.883 56.400 -0.006 0.000 0.929 459 E CB 0.741 30.450 29.700 0.015 0.000 0.971 459 E HN 0.581 nan 8.360 nan 0.000 0.438 460 L N 2.928 124.146 121.223 -0.009 0.000 2.465 460 L HA -0.021 4.319 4.340 0.000 0.000 0.224 460 L C 1.551 178.423 176.870 0.003 0.000 1.145 460 L CA 1.386 56.221 54.840 -0.009 0.000 0.834 460 L CB 0.079 42.138 42.059 -0.000 0.000 0.944 460 L HN 0.412 nan 8.230 nan 0.000 0.451 461 S N -1.256 114.453 115.700 0.014 0.000 2.503 461 S HA 0.158 4.628 4.470 0.000 0.000 0.215 461 S C 1.651 176.275 174.600 0.039 0.000 1.003 461 S CA 0.046 58.260 58.200 0.023 0.000 0.910 461 S CB 0.083 63.297 63.200 0.023 0.000 0.790 461 S HN 0.406 nan 8.310 nan 0.000 0.514 462 R N 0.444 120.975 120.500 0.051 0.000 2.362 462 R HA 0.372 4.712 4.340 0.000 0.000 0.227 462 R C 1.264 177.642 176.300 0.129 0.000 0.905 462 R CA -0.049 56.107 56.100 0.094 0.000 1.067 462 R CB -0.088 30.282 30.300 0.116 0.000 1.078 462 R HN 0.363 nan 8.270 nan 0.000 0.516 463 I N 0.037 120.649 120.570 0.070 0.000 2.163 463 I HA -0.229 3.941 4.170 0.000 0.000 0.243 463 I C 2.430 178.618 176.117 0.118 0.000 1.085 463 I CA 1.740 63.075 61.300 0.059 0.000 1.347 463 I CB -0.521 37.472 38.000 -0.012 0.000 1.044 463 I HN 0.280 nan 8.210 nan 0.000 0.408 464 G N 0.200 109.051 108.800 0.085 0.000 2.422 464 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 464 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 464 G C 1.536 176.502 174.900 0.110 0.000 1.146 464 G CA 0.544 45.692 45.100 0.081 0.000 0.769 464 G HN 0.432 nan 8.290 nan 0.000 0.547 465 E N -0.652 119.625 120.200 0.129 0.000 2.208 465 E HA -0.029 4.321 4.350 0.000 0.000 0.193 465 E C 1.985 178.698 176.600 0.188 0.000 0.988 465 E CA 0.201 56.682 56.400 0.136 0.000 0.828 465 E CB -0.146 29.628 29.700 0.125 0.000 0.763 465 E HN 0.487 nan 8.360 nan 0.000 0.478 466 F N 2.151 122.158 119.950 0.095 0.000 2.186 466 F HA -0.157 4.370 4.527 0.000 0.000 0.299 466 F C 2.302 178.149 175.800 0.079 0.000 1.090 466 F CA 1.485 59.563 58.000 0.131 0.000 1.307 466 F CB 0.145 39.193 39.000 0.081 0.000 1.019 466 F HN -0.058 nan 8.300 nan 0.000 0.489 467 E N -0.068 120.273 120.200 0.234 0.000 2.031 467 E HA -0.231 4.119 4.350 0.000 0.000 0.193 467 E C 2.199 178.834 176.600 0.057 0.000 0.994 467 E CA 1.735 58.218 56.400 0.137 0.000 0.800 467 E CB -0.278 29.489 29.700 0.111 0.000 0.752 467 E HN 0.443 nan 8.360 nan 0.000 0.447 468 S N -0.430 115.305 115.700 0.058 0.000 2.507 468 S HA -0.048 4.422 4.470 0.000 0.000 0.235 468 S C 1.981 176.597 174.600 0.027 0.000 0.988 468 S CA 1.105 59.329 58.200 0.039 0.000 0.944 468 S CB 0.211 63.439 63.200 0.047 0.000 0.762 468 S HN 0.143 nan 8.310 nan 0.000 0.526 469 S N 0.111 115.821 115.700 0.017 0.000 2.460 469 S HA 0.234 4.704 4.470 0.000 0.000 0.226 469 S C 1.205 175.758 174.600 -0.078 0.000 1.057 469 S CA -0.034 58.211 58.200 0.076 0.000 0.948 469 S CB -0.519 62.804 63.200 0.206 0.000 0.822 469 S HN 0.540 nan 8.310 nan 0.000 0.512 470 F N 2.130 121.635 119.950 -0.741 0.000 2.365 470 F HA 0.219 4.746 4.527 0.000 0.000 0.300 470 F C 1.580 177.101 175.800 -0.465 0.000 1.090 470 F CA 0.957 58.209 58.000 -1.248 0.000 1.408 470 F CB -0.040 38.156 39.000 -1.340 0.000 1.060 470 F HN 0.187 nan 8.300 nan 0.000 0.534 471 L N -1.556 119.561 121.223 -0.177 0.000 2.209 471 L HA -0.114 4.226 4.340 0.000 0.000 0.207 471 L C 2.432 179.235 176.870 -0.112 0.000 1.094 471 L CA 0.850 55.620 54.840 -0.116 0.000 0.790 471 L CB -0.665 41.378 42.059 -0.026 0.000 0.932 471 L HN -0.023 nan 8.230 nan 0.000 0.447 472 S N -0.933 114.730 115.700 -0.062 0.000 2.371 472 S HA -0.186 4.284 4.470 0.000 0.000 0.224 472 S C 1.866 176.455 174.600 -0.018 0.000 1.029 472 S CA 0.834 59.020 58.200 -0.023 0.000 0.978 472 S CB -0.279 62.935 63.200 0.024 0.000 0.833 472 S HN 0.411 nan 8.310 nan 0.000 0.466 473 Y N 2.281 122.522 120.300 -0.099 0.000 2.207 473 Y HA -0.095 4.455 4.550 0.000 0.000 0.287 473 Y C 1.787 177.599 175.900 -0.147 0.000 1.156 473 Y CA 1.259 59.324 58.100 -0.058 0.000 1.182 473 Y CB -0.340 38.191 38.460 0.118 0.000 0.979 473 Y HN 0.148 nan 8.280 nan 0.000 0.521 474 L N 0.035 121.105 121.223 -0.255 0.000 2.056 474 L HA -0.223 4.117 4.340 0.000 0.000 0.207 474 L C 2.388 179.129 176.870 -0.215 0.000 1.078 474 L CA 1.722 56.390 54.840 -0.287 0.000 0.749 474 L CB -0.435 41.435 42.059 -0.315 0.000 0.901 474 L HN 0.143 nan 8.230 nan 0.000 0.433 475 K N -0.740 119.558 120.400 -0.170 0.000 2.155 475 K HA -0.051 4.269 4.320 0.000 0.000 0.203 475 K C 2.037 178.549 176.600 -0.146 0.000 1.052 475 K CA 1.227 57.437 56.287 -0.129 0.000 0.948 475 K CB -0.028 32.417 32.500 -0.092 0.000 0.728 475 K HN 0.113 nan 8.250 nan 0.000 0.448 476 S N 0.459 116.052 115.700 -0.178 0.000 2.562 476 S HA 0.061 4.531 4.470 0.000 0.000 0.221 476 S C 0.548 174.996 174.600 -0.253 0.000 0.975 476 S CA 0.640 58.734 58.200 -0.177 0.000 0.918 476 S CB 0.019 63.138 63.200 -0.135 0.000 0.772 476 S HN 0.291 nan 8.310 nan 0.000 0.531 477 N N -0.147 118.341 118.700 -0.353 0.000 3.490 477 N HA 0.132 4.872 4.740 0.000 0.000 0.213 477 N C -0.061 175.237 175.510 -0.353 0.000 1.237 477 N CA -0.150 52.653 53.050 -0.412 0.000 1.142 477 N CB -0.120 37.968 38.487 -0.665 0.000 1.246 477 N HN 0.137 nan 8.380 nan 0.000 0.684 478 H N 1.652 120.537 119.070 -0.308 0.000 3.332 478 H HA 0.143 4.699 4.556 0.000 0.000 0.235 478 H C 0.370 175.601 175.328 -0.161 0.000 1.633 478 H CA 0.121 56.056 56.048 -0.189 0.000 1.288 478 H CB -0.290 29.378 29.762 -0.156 0.000 1.547 478 H HN 0.282 nan 8.280 nan 0.000 0.622 479 N N 0.940 119.583 118.700 -0.096 0.000 2.376 479 N HA -0.107 4.633 4.740 0.000 0.000 0.177 479 N C 1.428 176.904 175.510 -0.056 0.000 1.024 479 N CA 0.385 53.387 53.050 -0.080 0.000 0.893 479 N CB 0.487 38.916 38.487 -0.096 0.000 0.980 479 N HN 0.432 nan 8.380 nan 0.000 0.439 480 E N 0.662 120.826 120.200 -0.059 0.000 2.110 480 E HA -0.118 4.232 4.350 0.000 0.000 0.193 480 E C 1.816 178.405 176.600 -0.018 0.000 0.988 480 E CA 0.453 56.828 56.400 -0.042 0.000 0.804 480 E CB -0.046 29.624 29.700 -0.051 0.000 0.745 480 E HN 0.336 nan 8.360 nan 0.000 0.458 481 L N 0.450 121.674 121.223 0.003 0.000 2.109 481 L HA -0.077 4.263 4.340 0.000 0.000 0.207 481 L C 2.517 179.382 176.870 -0.009 0.000 1.086 481 L CA 0.993 55.839 54.840 0.010 0.000 0.760 481 L CB -1.179 40.904 42.059 0.041 0.000 0.910 481 L HN 0.153 nan 8.230 nan 0.000 0.437 482 L N -0.704 120.509 121.223 -0.017 0.000 2.083 482 L HA -0.200 4.140 4.340 0.000 0.000 0.209 482 L C 2.448 179.308 176.870 -0.017 0.000 1.083 482 L CA 1.369 56.195 54.840 -0.023 0.000 0.752 482 L CB -0.970 41.067 42.059 -0.037 0.000 0.899 482 L HN 0.265 nan 8.230 nan 0.000 0.433 483 T N -1.244 113.299 114.554 -0.020 0.000 2.821 483 T HA -0.122 4.228 4.350 0.000 0.000 0.267 483 T C 1.760 176.457 174.700 -0.005 0.000 1.046 483 T CA 0.820 62.911 62.100 -0.015 0.000 1.139 483 T CB -0.110 68.746 68.868 -0.020 0.000 0.871 483 T HN 0.282 nan 8.240 nan 0.000 0.454 484 E N 1.153 121.350 120.200 -0.005 0.000 2.070 484 E HA -0.125 4.225 4.350 0.000 0.000 0.197 484 E C 2.289 178.892 176.600 0.006 0.000 1.004 484 E CA 0.981 57.381 56.400 -0.000 0.000 0.805 484 E CB -0.311 29.387 29.700 -0.003 0.000 0.744 484 E HN 0.407 nan 8.360 nan 0.000 0.451 485 I N 0.632 121.205 120.570 0.005 0.000 2.208 485 I HA -0.239 3.931 4.170 0.000 0.000 0.245 485 I C 2.540 178.674 176.117 0.028 0.000 1.097 485 I CA 1.166 62.474 61.300 0.014 0.000 1.363 485 I CB -1.010 36.997 38.000 0.013 0.000 1.051 485 I HN 0.103 nan 8.210 nan 0.000 0.413 486 R N 1.087 121.603 120.500 0.026 0.000 2.056 486 R HA -0.117 4.223 4.340 0.000 0.000 0.227 486 R C 2.261 178.589 176.300 0.047 0.000 1.149 486 R CA 1.316 57.441 56.100 0.042 0.000 0.937 486 R CB -0.045 30.268 30.300 0.022 0.000 0.835 486 R HN 0.327 nan 8.270 nan 0.000 0.430 487 E N -0.108 120.109 120.200 0.029 0.000 2.153 487 E HA -0.170 4.180 4.350 0.000 0.000 0.194 487 E C 1.902 178.519 176.600 0.030 0.000 0.988 487 E CA 0.983 57.400 56.400 0.029 0.000 0.811 487 E CB 0.226 29.936 29.700 0.015 0.000 0.746 487 E HN 0.167 nan 8.360 nan 0.000 0.466 488 K N -1.051 119.363 120.400 0.025 0.000 2.057 488 K HA 0.068 4.388 4.320 0.000 0.000 0.209 488 K C 1.507 178.124 176.600 0.028 0.000 1.028 488 K CA 1.201 57.502 56.287 0.022 0.000 0.950 488 K CB -0.035 32.474 32.500 0.015 0.000 0.784 488 K HN 0.250 nan 8.250 nan 0.000 0.448 489 G N 1.778 110.596 108.800 0.029 0.000 2.143 489 G HA2 -0.196 3.764 3.960 0.000 0.000 0.175 489 G HA3 -0.196 3.764 3.960 0.000 0.000 0.175 489 G C -0.238 174.677 174.900 0.025 0.000 1.004 489 G CA 0.293 45.413 45.100 0.033 0.000 0.671 489 G HN 0.315 nan 8.290 nan 0.000 0.512 490 E N -0.389 119.823 120.200 0.020 0.000 2.335 490 E HA 0.541 4.891 4.350 0.000 0.000 0.280 490 E C -0.715 175.893 176.600 0.013 0.000 0.918 490 E CA -0.930 55.481 56.400 0.017 0.000 0.765 490 E CB 1.183 30.892 29.700 0.016 0.000 1.218 490 E HN 0.147 nan 8.360 nan 0.000 0.425 491 L N 4.050 125.281 121.223 0.014 0.000 2.261 491 L HA 0.314 4.654 4.340 0.000 0.000 0.289 491 L C 0.291 177.168 176.870 0.011 0.000 1.059 491 L CA -0.273 54.571 54.840 0.007 0.000 0.816 491 L CB 0.933 42.996 42.059 0.007 0.000 1.191 491 L HN 0.566 nan 8.230 nan 0.000 0.431 492 S N 2.192 117.896 115.700 0.007 0.000 2.713 492 S HA 0.322 4.792 4.470 0.000 0.000 0.277 492 S C 0.901 175.507 174.600 0.011 0.000 1.168 492 S CA -0.844 57.362 58.200 0.010 0.000 0.994 492 S CB 1.358 64.563 63.200 0.008 0.000 1.054 492 S HN 0.533 nan 8.310 nan 0.000 0.555 493 K N 0.116 120.525 120.400 0.014 0.000 2.209 493 K HA -0.110 4.210 4.320 0.000 0.000 0.204 493 K C 1.944 178.552 176.600 0.014 0.000 1.048 493 K CA 1.454 57.751 56.287 0.017 0.000 0.940 493 K CB -0.184 32.327 32.500 0.018 0.000 0.729 493 K HN 0.672 nan 8.250 nan 0.000 0.451 494 E N 1.022 121.227 120.200 0.010 0.000 2.072 494 E HA -0.072 4.278 4.350 0.000 0.000 0.190 494 E C 1.673 178.275 176.600 0.003 0.000 0.982 494 E CA 0.886 57.291 56.400 0.008 0.000 0.803 494 E CB 0.057 29.762 29.700 0.007 0.000 0.755 494 E HN 0.177 nan 8.360 nan 0.000 0.453 495 L N -0.288 120.933 121.223 -0.004 0.000 2.095 495 L HA -0.035 4.305 4.340 0.000 0.000 0.204 495 L C 2.390 179.235 176.870 -0.041 0.000 1.080 495 L CA 0.529 55.358 54.840 -0.018 0.000 0.759 495 L CB -0.359 41.690 42.059 -0.018 0.000 0.914 495 L HN 0.150 nan 8.230 nan 0.000 0.439 496 L N 0.035 121.239 121.223 -0.033 0.000 2.079 496 L HA -0.229 4.111 4.340 0.000 0.000 0.210 496 L C 2.881 179.724 176.870 -0.045 0.000 1.081 496 L CA 1.255 56.065 54.840 -0.050 0.000 0.752 496 L CB -0.695 41.371 42.059 0.012 0.000 0.896 496 L HN 0.264 nan 8.230 nan 0.000 0.433 497 A N -0.836 121.981 122.820 -0.005 0.000 1.933 497 A HA -0.192 4.128 4.320 0.000 0.000 0.218 497 A C 2.470 180.054 177.584 0.001 0.000 1.175 497 A CA 2.099 54.145 52.037 0.015 0.000 0.628 497 A CB -0.537 18.477 19.000 0.025 0.000 0.814 497 A HN 0.408 nan 8.150 nan 0.000 0.444 498 S N -0.753 114.938 115.700 -0.016 0.000 2.428 498 S HA -0.058 4.412 4.470 0.000 0.000 0.230 498 S C 1.729 176.281 174.600 -0.080 0.000 1.014 498 S CA 1.184 59.378 58.200 -0.010 0.000 0.957 498 S CB -0.238 62.970 63.200 0.013 0.000 0.784 498 S HN 0.441 nan 8.310 nan 0.000 0.499 499 L N 1.863 122.989 121.223 -0.162 0.000 2.179 499 L HA 0.157 4.497 4.340 0.000 0.000 0.208 499 L C 2.162 178.845 176.870 -0.311 0.000 1.096 499 L CA 1.517 56.169 54.840 -0.313 0.000 0.779 499 L CB -0.405 41.351 42.059 -0.505 0.000 0.922 499 L HN 0.017 nan 8.230 nan 0.000 0.443 500 K N -0.720 119.587 120.400 -0.155 0.000 2.057 500 K HA -0.050 4.271 4.320 0.000 0.000 0.206 500 K C 1.843 178.540 176.600 0.162 0.000 1.050 500 K CA 1.671 58.047 56.287 0.150 0.000 0.935 500 K CB -0.057 32.582 32.500 0.231 0.000 0.715 500 K HN 0.361 nan 8.250 nan 0.000 0.439 501 S N 0.337 116.085 115.700 0.079 0.000 2.496 501 S HA 0.064 4.534 4.470 0.000 0.000 0.224 501 S C 1.797 176.440 174.600 0.072 0.000 0.996 501 S CA 0.642 58.898 58.200 0.093 0.000 0.927 501 S CB 0.222 63.472 63.200 0.082 0.000 0.774 501 S HN 0.445 nan 8.310 nan 0.000 0.524 502 A N 1.480 124.282 122.820 -0.030 0.000 1.935 502 A HA 0.009 4.330 4.320 0.000 0.000 0.214 502 A C 2.199 179.799 177.584 0.027 0.000 1.178 502 A CA 1.403 53.336 52.037 -0.173 0.000 0.640 502 A CB -0.958 17.634 19.000 -0.681 0.000 0.825 502 A HN 0.435 nan 8.150 nan 0.000 0.447 503 T N 0.231 114.842 114.554 0.095 0.000 2.904 503 T HA -0.087 4.263 4.350 0.000 0.000 0.267 503 T C 1.607 176.460 174.700 0.255 0.000 1.059 503 T CA 1.419 63.649 62.100 0.216 0.000 1.137 503 T CB -0.212 68.575 68.868 -0.135 0.000 0.879 503 T HN 0.632 nan 8.240 nan 0.000 0.467 504 E N 1.164 121.506 120.200 0.237 0.000 2.118 504 E HA -0.126 4.224 4.350 0.000 0.000 0.195 504 E C 2.401 179.115 176.600 0.190 0.000 0.992 504 E CA 1.099 57.642 56.400 0.238 0.000 0.804 504 E CB -0.166 29.649 29.700 0.191 0.000 0.741 504 E HN 0.357 nan 8.360 nan 0.000 0.458 505 S N 0.083 115.887 115.700 0.174 0.000 2.368 505 S HA -0.164 4.306 4.470 0.000 0.000 0.225 505 S C 1.668 176.293 174.600 0.041 0.000 1.030 505 S CA 0.825 59.096 58.200 0.118 0.000 0.999 505 S CB -0.250 63.053 63.200 0.172 0.000 0.844 505 S HN 0.316 nan 8.310 nan 0.000 0.459 506 F N 1.626 121.530 119.950 -0.076 0.000 2.293 506 F HA -0.005 4.522 4.527 0.000 0.000 0.300 506 F C 1.951 177.776 175.800 0.041 0.000 1.086 506 F CA 0.960 58.870 58.000 -0.150 0.000 1.375 506 F CB -0.131 38.891 39.000 0.037 0.000 1.045 506 F HN 0.054 nan 8.300 nan 0.000 0.516 507 V N 0.014 120.091 119.914 0.272 0.000 2.244 507 V HA -0.277 3.843 4.120 0.000 0.000 0.244 507 V C 2.672 178.808 176.094 0.070 0.000 1.042 507 V CA 1.847 64.278 62.300 0.219 0.000 1.006 507 V CB -1.486 30.465 31.823 0.213 0.000 0.641 507 V HN 0.373 nan 8.190 nan 0.000 0.446 508 A N -0.624 122.221 122.820 0.043 0.000 1.933 508 A HA -0.005 4.315 4.320 0.000 0.000 0.218 508 A C 1.611 179.168 177.584 -0.045 0.000 1.175 508 A CA 1.970 54.011 52.037 0.007 0.000 0.628 508 A CB -1.132 17.881 19.000 0.020 0.000 0.814 508 A HN 0.605 nan 8.150 nan 0.000 0.444 509 T N 0.000 114.488 114.554 -0.110 0.000 3.816 509 T HA 0.000 4.350 4.350 0.000 0.000 0.228 509 T CA 0.000 61.995 62.100 -0.174 0.000 1.349 509 T CB 0.000 68.722 68.868 -0.244 0.000 0.612 509 T HN 0.000 nan 8.240 nan 0.000 0.658