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 2oyb_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKYVTSK DKSSTYEKFN DATA SEQUENCE EKGEVSEKYI TRADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT DATA SEQUENCE LVVKEGTVTL SKNISKSGEV SVELNDTDSS AATKKTAAWN SGTSTLTITV DATA SEQUENCE NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.528 175.510 0.030 0.000 1.280 28 N CA 0.000 53.064 53.050 0.023 0.000 0.885 28 N CB 0.000 38.501 38.487 0.023 0.000 1.341 29 S N 0.928 116.646 115.700 0.031 0.000 2.596 29 S HA 0.509 5.003 4.470 0.039 0.000 0.260 29 S C 0.176 174.794 174.600 0.029 0.000 1.336 29 S CA -0.421 57.802 58.200 0.038 0.000 0.993 29 S CB 1.539 64.761 63.200 0.036 0.000 0.923 29 S HN 0.184 nan 8.310 nan 0.000 0.567 30 V N 1.730 121.662 119.914 0.029 0.000 2.417 30 V HA 0.489 4.633 4.120 0.039 0.000 0.291 30 V C 0.369 176.470 176.094 0.011 0.000 1.024 30 V CA -0.723 61.586 62.300 0.016 0.000 0.861 30 V CB 1.356 33.183 31.823 0.007 0.000 0.985 30 V HN 0.996 nan 8.190 nan 0.000 0.436 31 S N 4.277 119.982 115.700 0.008 0.000 2.523 31 S HA 0.578 5.072 4.470 0.039 0.000 0.275 31 S C -0.547 174.054 174.600 0.002 0.000 1.281 31 S CA -0.355 57.849 58.200 0.007 0.000 1.050 31 S CB 0.722 63.926 63.200 0.007 0.000 0.937 31 S HN 0.522 nan 8.310 nan 0.000 0.492 32 V N 4.994 124.909 119.914 0.002 0.000 2.531 32 V HA 0.340 4.483 4.120 0.039 0.000 0.301 32 V C -0.333 175.762 176.094 0.003 0.000 1.034 32 V CA -1.011 61.288 62.300 -0.001 0.000 0.865 32 V CB 1.880 33.698 31.823 -0.007 0.000 0.995 32 V HN 0.905 nan 8.190 nan 0.000 0.424 33 D N 3.899 124.300 120.400 0.003 0.000 2.308 33 D HA 0.540 5.203 4.640 0.039 0.000 0.251 33 D C -0.670 175.636 176.300 0.009 0.000 1.127 33 D CA 0.198 54.202 54.000 0.006 0.000 0.876 33 D CB 0.775 41.578 40.800 0.005 0.000 1.176 33 D HN 0.411 nan 8.370 nan 0.000 0.446 34 L N 4.410 125.642 121.223 0.014 0.000 2.341 34 L HA 0.533 4.896 4.340 0.039 0.000 0.267 34 L C -2.082 174.804 176.870 0.026 0.000 1.009 34 L CA -2.328 52.524 54.840 0.020 0.000 0.819 34 L CB 1.895 43.969 42.059 0.026 0.000 1.323 34 L HN 0.327 nan 8.230 nan 0.000 0.425 35 P HA 0.080 nan 4.420 nan 0.000 0.266 35 P C 0.600 177.935 177.300 0.058 0.000 1.193 35 P CA 0.570 63.690 63.100 0.033 0.000 0.770 35 P CB 0.548 32.261 31.700 0.022 0.000 0.836 36 G N 1.558 110.405 108.800 0.078 0.000 2.137 36 G HA2 -0.255 3.728 3.960 0.039 0.000 0.237 36 G HA3 -0.255 3.728 3.960 0.039 0.000 0.237 36 G C 0.317 175.270 174.900 0.087 0.000 1.002 36 G CA 0.092 45.276 45.100 0.140 0.000 0.702 36 G HN 0.597 nan 8.290 nan 0.000 0.515 37 S N -1.670 114.060 115.700 0.050 0.000 3.706 37 S HA -0.203 4.290 4.470 0.039 0.000 0.363 37 S C 0.486 175.097 174.600 0.018 0.000 0.999 37 S CA 1.847 60.062 58.200 0.025 0.000 1.143 37 S CB -1.077 62.130 63.200 0.012 0.000 0.902 37 S HN 0.940 nan 8.310 nan 0.000 0.476 38 M N 0.437 120.052 119.600 0.026 0.000 2.690 38 M HA 0.559 5.062 4.480 0.039 0.000 0.302 38 M C -0.357 175.954 176.300 0.019 0.000 1.234 38 M CA -0.770 54.544 55.300 0.022 0.000 0.853 38 M CB 1.706 34.327 32.600 0.034 0.000 1.748 38 M HN -0.098 nan 8.290 nan 0.000 0.469 39 K N 1.073 121.483 120.400 0.016 0.000 2.375 39 K HA 0.749 5.092 4.320 0.039 0.000 0.249 39 K C -1.685 174.925 176.600 0.017 0.000 0.942 39 K CA -0.718 55.577 56.287 0.014 0.000 0.806 39 K CB 2.868 35.374 32.500 0.010 0.000 1.227 39 K HN 0.540 nan 8.250 nan 0.000 0.430 40 V N 3.081 123.004 119.914 0.015 0.000 2.823 40 V HA 0.519 4.662 4.120 0.039 0.000 0.312 40 V C -1.249 174.855 176.094 0.016 0.000 1.072 40 V CA -1.003 61.307 62.300 0.018 0.000 0.937 40 V CB 1.819 33.654 31.823 0.020 0.000 1.013 40 V HN 0.595 nan 8.190 nan 0.000 0.430 41 L N 6.178 127.414 121.223 0.021 0.000 2.282 41 L HA 0.645 5.008 4.340 0.039 0.000 0.288 41 L C -0.406 176.484 176.870 0.034 0.000 1.033 41 L CA -0.640 54.214 54.840 0.024 0.000 0.807 41 L CB 1.708 43.782 42.059 0.024 0.000 1.209 41 L HN 0.504 nan 8.230 nan 0.000 0.423 42 V N 3.218 123.153 119.914 0.036 0.000 2.513 42 V HA 0.467 4.610 4.120 0.039 0.000 0.299 42 V C 0.319 176.473 176.094 0.100 0.000 1.035 42 V CA -0.474 61.863 62.300 0.061 0.000 0.889 42 V CB 2.308 34.138 31.823 0.012 0.000 0.988 42 V HN 0.914 nan 8.190 nan 0.000 0.440 43 S N 4.727 120.526 115.700 0.165 0.000 2.573 43 S HA 0.113 4.606 4.470 0.039 0.000 0.277 43 S C 0.950 175.691 174.600 0.235 0.000 1.346 43 S CA 0.297 58.595 58.200 0.163 0.000 1.034 43 S CB 0.928 64.199 63.200 0.119 0.000 0.879 43 S HN 0.894 nan 8.310 nan 0.000 0.528 44 K N 1.625 122.114 120.400 0.147 0.000 2.097 44 K HA 0.076 4.419 4.320 0.039 0.000 0.205 44 K C 0.173 176.907 176.600 0.225 0.000 1.050 44 K CA 1.105 57.480 56.287 0.147 0.000 0.938 44 K CB -0.190 32.357 32.500 0.077 0.000 0.718 44 K HN 0.622 nan 8.250 nan 0.000 0.442 45 S N -0.689 115.090 115.700 0.132 0.000 2.599 45 S HA 0.414 4.908 4.470 0.039 0.000 0.294 45 S C -1.093 173.282 174.600 -0.374 0.000 1.094 45 S CA -0.730 57.464 58.200 -0.010 0.000 0.931 45 S CB 1.738 64.921 63.200 -0.028 0.000 1.093 45 S HN 0.384 nan 8.310 nan 0.000 0.488 46 S N 1.678 117.003 115.700 -0.625 0.000 2.652 46 S HA 0.461 4.954 4.470 0.039 0.000 0.270 46 S C 0.110 174.504 174.600 -0.344 0.000 1.243 46 S CA -0.718 56.997 58.200 -0.809 0.000 0.999 46 S CB 0.196 62.943 63.200 -0.755 0.000 0.973 46 S HN 0.785 nan 8.310 nan 0.000 0.544 47 N N 0.620 119.157 118.700 -0.271 0.000 2.431 47 N HA 0.407 5.170 4.740 0.039 0.000 0.289 47 N C 1.170 176.616 175.510 -0.106 0.000 1.277 47 N CA -0.195 52.768 53.050 -0.145 0.000 0.972 47 N CB -0.451 37.972 38.487 -0.106 0.000 1.143 47 N HN 0.721 nan 8.380 nan 0.000 0.578 48 A N -1.083 121.696 122.820 -0.069 0.000 2.019 48 A HA -0.124 4.220 4.320 0.039 0.000 0.219 48 A C 0.921 178.479 177.584 -0.043 0.000 1.164 48 A CA 1.471 53.478 52.037 -0.049 0.000 0.644 48 A CB -0.603 18.376 19.000 -0.035 0.000 0.805 48 A HN 0.712 nan 8.150 nan 0.000 0.449 49 D N -1.450 118.923 120.400 -0.045 0.000 2.328 49 D HA 0.272 4.935 4.640 0.039 0.000 0.221 49 D C 1.284 177.564 176.300 -0.033 0.000 1.072 49 D CA 0.936 54.917 54.000 -0.031 0.000 0.850 49 D CB 0.191 40.977 40.800 -0.023 0.000 0.922 49 D HN 0.576 nan 8.370 nan 0.000 0.516 50 G N 1.050 109.813 108.800 -0.061 0.000 2.157 50 G HA2 -0.245 3.738 3.960 0.039 0.000 0.248 50 G HA3 -0.245 3.738 3.960 0.039 0.000 0.248 50 G C 0.322 175.175 174.900 -0.079 0.000 0.979 50 G CA -0.045 45.017 45.100 -0.063 0.000 0.650 50 G HN 0.107 nan 8.290 nan 0.000 0.529 51 K N -0.295 120.045 120.400 -0.101 0.000 2.118 51 K HA 0.686 5.029 4.320 0.039 0.000 0.254 51 K C -0.509 175.985 176.600 -0.177 0.000 0.961 51 K CA -0.927 55.336 56.287 -0.040 0.000 0.876 51 K CB 0.925 33.427 32.500 0.003 0.000 1.077 51 K HN 0.166 nan 8.250 nan 0.000 0.440 52 Y N 0.498 120.800 120.300 0.004 0.000 2.361 52 Y HA 0.179 4.753 4.550 0.040 0.000 0.332 52 Y C 0.432 176.335 175.900 0.005 0.000 1.101 52 Y CA -0.346 57.757 58.100 0.005 0.000 1.137 52 Y CB 1.221 39.684 38.460 0.006 0.000 1.207 52 Y HN 0.413 nan 8.280 nan 0.000 0.463 53 D N 3.501 123.971 120.400 0.116 0.000 2.255 53 D HA 0.391 5.054 4.640 0.039 0.000 0.249 53 D C -0.689 175.669 176.300 0.096 0.000 1.078 53 D CA -0.013 54.034 54.000 0.079 0.000 0.896 53 D CB 1.419 42.242 40.800 0.039 0.000 1.194 53 D HN 0.381 nan 8.370 nan 0.000 0.429 54 L N 2.327 123.591 121.223 0.068 0.000 2.365 54 L HA 0.586 4.950 4.340 0.039 0.000 0.273 54 L C -0.070 176.824 176.870 0.041 0.000 1.000 54 L CA -0.950 53.923 54.840 0.055 0.000 0.819 54 L CB 1.772 43.861 42.059 0.051 0.000 1.284 54 L HN 0.292 nan 8.230 nan 0.000 0.418 55 I N 0.211 120.802 120.570 0.035 0.000 2.686 55 I HA 1.001 5.194 4.170 0.039 0.000 0.295 55 I C -0.942 175.191 176.117 0.026 0.000 1.114 55 I CA -0.556 60.762 61.300 0.029 0.000 1.038 55 I CB 2.285 40.300 38.000 0.025 0.000 1.238 55 I HN 0.606 nan 8.210 nan 0.000 0.420 56 A N 3.256 126.091 122.820 0.025 0.000 2.587 56 A HA 0.879 5.222 4.320 0.039 0.000 0.293 56 A C -0.818 176.778 177.584 0.020 0.000 1.087 56 A CA -0.628 51.422 52.037 0.023 0.000 0.692 56 A CB 2.064 21.080 19.000 0.027 0.000 1.291 56 A HN 0.713 nan 8.150 nan 0.000 0.407 57 T N 1.181 115.745 114.554 0.015 0.000 2.809 57 T HA 0.562 4.936 4.350 0.039 0.000 0.284 57 T C -0.976 173.730 174.700 0.009 0.000 0.992 57 T CA -0.324 61.783 62.100 0.012 0.000 0.957 57 T CB 1.153 70.026 68.868 0.008 0.000 0.942 57 T HN 0.612 nan 8.240 nan 0.000 0.439 58 V N 3.328 123.247 119.914 0.008 0.000 2.376 58 V HA 0.321 4.464 4.120 0.039 0.000 0.287 58 V C 0.252 176.340 176.094 -0.008 0.000 1.015 58 V CA -0.782 61.519 62.300 0.001 0.000 0.834 58 V CB 1.184 33.012 31.823 0.010 0.000 1.001 58 V HN 1.047 nan 8.190 nan 0.000 0.428 59 D N 5.370 125.759 120.400 -0.020 0.000 2.704 59 D HA -0.257 4.407 4.640 0.039 0.000 0.232 59 D C 1.032 177.324 176.300 -0.013 0.000 1.183 59 D CA 1.743 55.728 54.000 -0.024 0.000 0.647 59 D CB -0.685 40.093 40.800 -0.037 0.000 1.013 59 D HN 1.552 nan 8.370 nan 0.000 0.415 60 A N -1.221 121.595 122.820 -0.007 0.000 3.829 60 A HA -0.291 4.053 4.320 0.039 0.000 0.264 60 A C 0.748 178.334 177.584 0.003 0.000 0.998 60 A CA 1.187 53.223 52.037 -0.002 0.000 1.270 60 A CB -1.814 17.184 19.000 -0.004 0.000 1.063 60 A HN 0.536 nan 8.150 nan 0.000 0.879 61 L N 1.400 122.626 121.223 0.006 0.000 2.290 61 L HA 0.403 4.766 4.340 0.039 0.000 0.284 61 L C 0.139 177.019 176.870 0.015 0.000 1.078 61 L CA -0.558 54.290 54.840 0.013 0.000 0.815 61 L CB 0.806 42.876 42.059 0.019 0.000 1.162 61 L HN 0.231 nan 8.230 nan 0.000 0.435 62 E N 5.198 125.407 120.200 0.016 0.000 2.229 62 E HA 0.458 4.831 4.350 0.039 0.000 0.283 62 E C -0.618 175.995 176.600 0.022 0.000 1.030 62 E CA -0.227 56.183 56.400 0.017 0.000 0.836 62 E CB 1.778 31.487 29.700 0.014 0.000 1.068 62 E HN 0.423 nan 8.360 nan 0.000 0.401 63 L N 1.561 122.799 121.223 0.025 0.000 2.342 63 L HA 0.540 4.903 4.340 0.039 0.000 0.271 63 L C 0.257 177.143 176.870 0.027 0.000 1.008 63 L CA -0.842 54.016 54.840 0.030 0.000 0.818 63 L CB 1.776 43.857 42.059 0.037 0.000 1.296 63 L HN 0.487 nan 8.230 nan 0.000 0.427 64 S N 0.285 116.001 115.700 0.027 0.000 2.564 64 S HA 0.988 5.481 4.470 0.039 0.000 0.274 64 S C -0.607 174.009 174.600 0.026 0.000 1.124 64 S CA -0.314 57.901 58.200 0.026 0.000 0.869 64 S CB 2.502 65.714 63.200 0.020 0.000 1.105 64 S HN 0.999 nan 8.310 nan 0.000 0.472 65 G N 0.301 109.119 108.800 0.029 0.000 2.548 65 G HA2 0.725 4.708 3.960 0.039 0.000 0.301 65 G HA3 0.725 4.708 3.960 0.039 0.000 0.301 65 G C -0.978 173.943 174.900 0.036 0.000 1.349 65 G CA -0.065 45.053 45.100 0.030 0.000 0.792 65 G HN 1.512 nan 8.290 nan 0.000 0.481 66 T N -2.590 111.986 114.554 0.038 0.000 2.906 66 T HA 0.794 5.167 4.350 0.039 0.000 0.295 66 T C -0.604 174.132 174.700 0.061 0.000 1.061 66 T CA -0.517 61.614 62.100 0.050 0.000 1.000 66 T CB 1.895 70.783 68.868 0.032 0.000 1.103 66 T HN 1.356 nan 8.240 nan 0.000 0.486 67 S N -0.276 115.481 115.700 0.095 0.000 2.549 67 S HA 0.416 4.909 4.470 0.039 0.000 0.280 67 S C -0.025 174.655 174.600 0.132 0.000 1.109 67 S CA -0.643 57.614 58.200 0.096 0.000 0.905 67 S CB 1.704 64.957 63.200 0.087 0.000 1.081 67 S HN 0.718 nan 8.310 nan 0.000 0.477 68 D N 1.873 122.329 120.400 0.093 0.000 2.310 68 D HA 0.100 4.763 4.640 0.039 0.000 0.212 68 D C 0.210 176.578 176.300 0.113 0.000 0.965 68 D CA 1.231 55.289 54.000 0.096 0.000 0.879 68 D CB 0.242 41.075 40.800 0.054 0.000 0.921 68 D HN 0.419 nan 8.370 nan 0.000 0.510 69 K N 0.325 120.765 120.400 0.066 0.000 2.238 69 K HA 0.230 4.574 4.320 0.039 0.000 0.239 69 K C 0.613 177.054 176.600 -0.265 0.000 0.987 69 K CA -0.660 55.600 56.287 -0.044 0.000 0.857 69 K CB 1.217 33.687 32.500 -0.050 0.000 1.154 69 K HN -0.159 nan 8.250 nan 0.000 0.439 70 N N 0.537 118.932 118.700 -0.508 0.000 2.203 70 N HA -0.075 4.688 4.740 0.039 0.000 0.207 70 N C 0.023 175.254 175.510 -0.465 0.000 1.130 70 N CA 0.037 52.490 53.050 -0.995 0.000 0.861 70 N CB 0.006 37.842 38.487 -1.084 0.000 1.005 70 N HN 0.545 nan 8.380 nan 0.000 0.507 71 N N -0.348 118.201 118.700 -0.251 0.000 2.205 71 N HA 0.177 4.940 4.740 0.039 0.000 0.201 71 N C 1.069 176.527 175.510 -0.087 0.000 1.128 71 N CA 0.580 53.547 53.050 -0.140 0.000 0.867 71 N CB 0.144 38.574 38.487 -0.095 0.000 0.996 71 N HN 0.248 nan 8.380 nan 0.000 0.503 72 G N 0.056 108.809 108.800 -0.080 0.000 2.195 72 G HA2 -0.276 3.708 3.960 0.039 0.000 0.224 72 G HA3 -0.276 3.708 3.960 0.039 0.000 0.224 72 G C 0.069 174.961 174.900 -0.014 0.000 0.990 72 G CA 0.235 45.316 45.100 -0.032 0.000 0.639 72 G HN 0.806 nan 8.290 nan 0.000 0.514 73 S N 0.082 115.768 115.700 -0.023 0.000 2.603 73 S HA 0.836 5.329 4.470 0.039 0.000 0.268 73 S C 0.858 175.463 174.600 0.009 0.000 1.317 73 S CA 0.997 59.194 58.200 -0.005 0.000 1.012 73 S CB 2.101 65.295 63.200 -0.010 0.000 0.926 73 S HN 2.438 nan 8.310 nan 0.000 0.539 74 G N -0.198 108.614 108.800 0.019 0.000 2.280 74 G HA2 0.190 4.173 3.960 0.039 0.000 0.277 74 G HA3 0.190 4.173 3.960 0.039 0.000 0.277 74 G C -1.394 173.527 174.900 0.034 0.000 1.288 74 G CA -0.377 44.739 45.100 0.028 0.000 1.075 74 G HN 1.452 nan 8.290 nan 0.000 0.480 75 V N 0.485 120.420 119.914 0.036 0.000 2.495 75 V HA 0.766 4.909 4.120 0.039 0.000 0.298 75 V C -0.285 175.832 176.094 0.039 0.000 1.031 75 V CA -0.541 61.782 62.300 0.039 0.000 0.871 75 V CB 1.247 33.090 31.823 0.033 0.000 0.988 75 V HN 0.735 nan 8.190 nan 0.000 0.432 76 L N 4.402 125.652 121.223 0.044 0.000 2.354 76 L HA 0.708 5.071 4.340 0.039 0.000 0.269 76 L C -0.180 176.718 176.870 0.047 0.000 1.005 76 L CA -0.254 54.611 54.840 0.042 0.000 0.819 76 L CB 2.031 44.115 42.059 0.042 0.000 1.311 76 L HN 0.615 nan 8.230 nan 0.000 0.423 77 E N 0.028 120.251 120.200 0.038 0.000 2.367 77 E HA 0.837 5.210 4.350 0.039 0.000 0.273 77 E C -0.597 176.025 176.600 0.036 0.000 0.903 77 E CA -0.819 55.604 56.400 0.039 0.000 0.764 77 E CB 2.724 32.434 29.700 0.018 0.000 1.252 77 E HN 0.743 nan 8.360 nan 0.000 0.446 78 G N -0.109 108.717 108.800 0.044 0.000 2.578 78 G HA2 0.584 4.567 3.960 0.039 0.000 0.302 78 G HA3 0.584 4.567 3.960 0.039 0.000 0.302 78 G C -1.391 173.536 174.900 0.046 0.000 1.243 78 G CA -0.120 45.002 45.100 0.037 0.000 0.843 78 G HN 0.598 nan 8.290 nan 0.000 0.486 79 V N -2.495 117.444 119.914 0.041 0.000 3.049 79 V HA 0.755 4.898 4.120 0.039 0.000 0.309 79 V C -0.365 175.754 176.094 0.041 0.000 1.148 79 V CA -1.294 61.033 62.300 0.046 0.000 0.990 79 V CB 1.660 33.504 31.823 0.035 0.000 1.039 79 V HN 0.827 nan 8.190 nan 0.000 0.430 80 K N 1.701 122.129 120.400 0.046 0.000 2.149 80 K HA 0.566 4.910 4.320 0.039 0.000 0.245 80 K C 1.482 178.100 176.600 0.029 0.000 1.024 80 K CA 0.118 56.427 56.287 0.037 0.000 0.899 80 K CB 1.046 33.571 32.500 0.042 0.000 1.038 80 K HN 0.964 nan 8.250 nan 0.000 0.496 81 A N 1.538 124.371 122.820 0.023 0.000 2.019 81 A HA -0.171 4.173 4.320 0.039 0.000 0.219 81 A C 1.306 178.902 177.584 0.020 0.000 1.164 81 A CA 2.061 54.109 52.037 0.018 0.000 0.644 81 A CB -0.514 18.495 19.000 0.014 0.000 0.805 81 A HN 0.851 nan 8.150 nan 0.000 0.449 82 D N -2.301 118.113 120.400 0.024 0.000 2.328 82 D HA 0.384 5.047 4.640 0.039 0.000 0.226 82 D C 0.794 177.111 176.300 0.029 0.000 1.066 82 D CA 0.791 54.806 54.000 0.025 0.000 0.861 82 D CB -0.143 40.673 40.800 0.027 0.000 0.912 82 D HN 0.979 nan 8.370 nan 0.000 0.521 83 A N -0.882 121.957 122.820 0.031 0.000 3.553 83 A HA -0.200 4.143 4.320 0.039 0.000 0.261 83 A C 0.956 178.568 177.584 0.046 0.000 1.096 83 A CA 0.695 52.752 52.037 0.033 0.000 1.308 83 A CB -2.454 16.562 19.000 0.026 0.000 1.084 83 A HN 0.308 nan 8.150 nan 0.000 0.914 84 S N 1.982 117.716 115.700 0.056 0.000 2.558 84 S HA 0.316 4.809 4.470 0.039 0.000 0.293 84 S C 0.511 175.172 174.600 0.100 0.000 1.292 84 S CA 0.017 58.266 58.200 0.082 0.000 1.063 84 S CB 0.445 63.694 63.200 0.081 0.000 0.831 84 S HN 0.444 nan 8.310 nan 0.000 0.499 85 K N 2.071 122.556 120.400 0.141 0.000 2.270 85 K HA 0.389 4.732 4.320 0.039 0.000 0.276 85 K C -0.439 176.306 176.600 0.241 0.000 1.023 85 K CA -0.320 56.058 56.287 0.151 0.000 0.955 85 K CB 0.708 33.266 32.500 0.097 0.000 0.975 85 K HN 0.329 nan 8.250 nan 0.000 0.471 86 V N 2.335 122.357 119.914 0.181 0.000 2.656 86 V HA 0.388 4.531 4.120 0.039 0.000 0.307 86 V C -0.260 175.944 176.094 0.184 0.000 1.051 86 V CA -0.908 61.505 62.300 0.190 0.000 0.893 86 V CB 1.981 33.872 31.823 0.114 0.000 0.999 86 V HN 0.657 nan 8.190 nan 0.000 0.426 87 K N 3.661 124.202 120.400 0.235 0.000 2.471 87 K HA 0.680 5.023 4.320 0.039 0.000 0.252 87 K C -1.912 174.780 176.600 0.154 0.000 0.938 87 K CA -0.764 55.636 56.287 0.187 0.000 0.796 87 K CB 2.039 34.679 32.500 0.235 0.000 1.161 87 K HN 0.532 nan 8.250 nan 0.000 0.425 88 L N 3.499 124.787 121.223 0.109 0.000 2.280 88 L HA 0.474 4.837 4.340 0.039 0.000 0.287 88 L C -1.247 175.671 176.870 0.080 0.000 1.023 88 L CA 0.287 55.183 54.840 0.094 0.000 0.819 88 L CB 1.694 43.799 42.059 0.075 0.000 1.212 88 L HN 0.591 nan 8.230 nan 0.000 0.420 89 T N 6.769 121.372 114.554 0.081 0.000 2.770 89 T HA 0.595 4.968 4.350 0.039 0.000 0.283 89 T C -0.162 174.569 174.700 0.052 0.000 0.988 89 T CA -0.050 62.088 62.100 0.064 0.000 0.957 89 T CB 0.585 69.494 68.868 0.068 0.000 0.930 89 T HN 0.418 nan 8.240 nan 0.000 0.443 90 I N 3.252 123.846 120.570 0.040 0.000 2.362 90 I HA 0.298 4.491 4.170 0.039 0.000 0.289 90 I C 0.951 177.081 176.117 0.022 0.000 0.994 90 I CA -0.746 60.572 61.300 0.031 0.000 1.158 90 I CB 1.581 39.597 38.000 0.026 0.000 1.315 90 I HN 0.649 nan 8.210 nan 0.000 0.451 91 S N 2.948 118.659 115.700 0.019 0.000 2.576 91 S HA 0.044 4.537 4.470 0.039 0.000 0.272 91 S C 0.716 175.321 174.600 0.007 0.000 1.352 91 S CA -0.466 57.742 58.200 0.014 0.000 1.021 91 S CB 0.878 64.085 63.200 0.011 0.000 0.887 91 S HN 0.581 nan 8.310 nan 0.000 0.542 92 D N 1.227 121.631 120.400 0.005 0.000 2.182 92 D HA -0.099 4.564 4.640 0.039 0.000 0.201 92 D C 1.174 177.470 176.300 -0.007 0.000 0.986 92 D CA 1.750 55.750 54.000 -0.001 0.000 0.847 92 D CB -0.347 40.454 40.800 0.001 0.000 0.942 92 D HN 0.893 nan 8.370 nan 0.000 0.467 93 D N -0.434 119.963 120.400 -0.004 0.000 2.340 93 D HA -0.001 4.662 4.640 0.039 0.000 0.217 93 D C 1.141 177.438 176.300 -0.006 0.000 1.081 93 D CA -0.132 53.864 54.000 -0.006 0.000 0.842 93 D CB -0.337 40.461 40.800 -0.004 0.000 0.934 93 D HN 0.204 nan 8.370 nan 0.000 0.511 94 L N -1.357 119.864 121.223 -0.003 0.000 4.937 94 L HA -0.213 4.150 4.340 0.039 0.000 0.422 94 L C 1.720 178.591 176.870 0.003 0.000 1.059 94 L CA 0.531 55.371 54.840 -0.000 0.000 1.111 94 L CB -1.860 40.196 42.059 -0.005 0.000 2.033 94 L HN 0.327 nan 8.230 nan 0.000 0.708 95 G N -0.531 108.270 108.800 0.003 0.000 2.430 95 G HA2 -0.047 3.936 3.960 0.039 0.000 0.216 95 G HA3 -0.047 3.936 3.960 0.039 0.000 0.216 95 G C 0.551 175.453 174.900 0.004 0.000 1.146 95 G CA 1.127 46.229 45.100 0.003 0.000 0.793 95 G HN 0.448 nan 8.290 nan 0.000 0.537 96 Q N -0.140 119.664 119.800 0.006 0.000 2.423 96 Q HA 0.542 4.905 4.340 0.039 0.000 0.278 96 Q C -1.315 174.694 176.000 0.014 0.000 1.097 96 Q CA -0.747 55.059 55.803 0.005 0.000 0.809 96 Q CB 2.154 30.893 28.738 0.002 0.000 1.391 96 Q HN 0.150 nan 8.270 nan 0.000 0.428 97 T N -0.617 113.947 114.554 0.017 0.000 2.900 97 T HA 0.695 5.069 4.350 0.039 0.000 0.295 97 T C -0.750 173.975 174.700 0.041 0.000 1.044 97 T CA -0.631 61.492 62.100 0.038 0.000 0.995 97 T CB 1.890 70.791 68.868 0.056 0.000 1.072 97 T HN 0.434 nan 8.240 nan 0.000 0.473 98 T N 2.857 117.451 114.554 0.067 0.000 2.879 98 T HA 0.576 4.949 4.350 0.039 0.000 0.290 98 T C -1.307 173.469 174.700 0.126 0.000 0.993 98 T CA -0.607 61.545 62.100 0.087 0.000 0.975 98 T CB 1.266 70.178 68.868 0.074 0.000 0.981 98 T HN 0.674 nan 8.240 nan 0.000 0.439 99 L N 3.648 124.977 121.223 0.177 0.000 2.316 99 L HA 0.588 4.951 4.340 0.039 0.000 0.280 99 L C -0.526 176.443 176.870 0.165 0.000 1.006 99 L CA -0.183 54.762 54.840 0.174 0.000 0.836 99 L CB 0.980 43.154 42.059 0.191 0.000 1.221 99 L HN 0.595 nan 8.230 nan 0.000 0.418 100 E N 3.358 123.626 120.200 0.113 0.000 2.212 100 E HA 0.659 5.032 4.350 0.039 0.000 0.268 100 E C -1.334 175.238 176.600 -0.045 0.000 0.902 100 E CA -0.866 55.516 56.400 -0.029 0.000 0.779 100 E CB 2.614 32.234 29.700 -0.133 0.000 1.172 100 E HN 0.372 nan 8.360 nan 0.000 0.409 101 V N 3.393 123.200 119.914 -0.177 0.000 2.555 101 V HA 0.513 4.656 4.120 0.039 0.000 0.302 101 V C -0.860 175.034 176.094 -0.334 0.000 1.038 101 V CA -0.665 61.585 62.300 -0.083 0.000 0.887 101 V CB 0.727 32.564 31.823 0.024 0.000 0.991 101 V HN 0.527 nan 8.190 nan 0.000 0.434 102 F N 1.672 121.632 119.950 0.017 0.000 2.631 102 F HA 0.614 5.167 4.527 0.043 0.000 0.328 102 F C 0.523 176.325 175.800 0.003 0.000 1.067 102 F CA -1.254 56.739 58.000 -0.011 0.000 0.969 102 F CB 1.152 40.138 39.000 -0.023 0.000 1.332 102 F HN 0.215 nan 8.300 nan 0.000 0.490 103 K N 0.195 120.718 120.400 0.204 0.000 2.344 103 K HA 0.047 4.390 4.320 0.039 0.000 0.260 103 K C 1.236 177.902 176.600 0.111 0.000 0.988 103 K CA 0.630 56.989 56.287 0.120 0.000 0.909 103 K CB 0.363 32.915 32.500 0.086 0.000 0.968 103 K HN 0.778 nan 8.250 nan 0.000 0.505 104 S N -0.011 115.730 115.700 0.069 0.000 2.442 104 S HA -0.156 4.338 4.470 0.039 0.000 0.236 104 S C 0.907 175.522 174.600 0.026 0.000 1.007 104 S CA 1.380 59.609 58.200 0.048 0.000 0.965 104 S CB -0.202 63.019 63.200 0.035 0.000 0.773 104 S HN 0.647 nan 8.310 nan 0.000 0.504 105 D N 0.169 120.580 120.400 0.019 0.000 2.340 105 D HA 0.245 4.909 4.640 0.039 0.000 0.217 105 D C 1.361 177.635 176.300 -0.044 0.000 1.081 105 D CA 0.478 54.472 54.000 -0.009 0.000 0.842 105 D CB -0.625 40.170 40.800 -0.007 0.000 0.934 105 D HN 0.543 nan 8.370 nan 0.000 0.511 106 G N 0.393 109.170 108.800 -0.039 0.000 2.162 106 G HA2 -0.374 3.609 3.960 0.039 0.000 0.260 106 G HA3 -0.374 3.609 3.960 0.039 0.000 0.260 106 G C 1.162 175.959 174.900 -0.172 0.000 0.976 106 G CA 0.970 45.958 45.100 -0.186 0.000 0.655 106 G HN 0.610 nan 8.290 nan 0.000 0.533 107 S N -1.312 114.382 115.700 -0.009 0.000 2.387 107 S HA 0.276 4.769 4.470 0.039 0.000 0.221 107 S C 0.963 175.621 174.600 0.097 0.000 1.041 107 S CA 1.488 59.695 58.200 0.012 0.000 0.959 107 S CB 0.242 63.447 63.200 0.007 0.000 0.843 107 S HN 0.662 nan 8.310 nan 0.000 0.488 108 T N 2.508 117.145 114.554 0.137 0.000 2.823 108 T HA 0.566 4.939 4.350 0.039 0.000 0.279 108 T C -0.379 174.367 174.700 0.077 0.000 0.998 108 T CA -0.660 61.489 62.100 0.081 0.000 0.994 108 T CB 1.585 70.473 68.868 0.033 0.000 0.960 108 T HN 0.203 nan 8.240 nan 0.000 0.448 109 L N 2.958 124.073 121.223 -0.181 0.000 2.456 109 L HA 0.145 4.508 4.340 0.039 0.000 0.272 109 L C 1.107 177.780 176.870 -0.329 0.000 1.189 109 L CA -0.058 54.443 54.840 -0.565 0.000 0.846 109 L CB 0.655 42.028 42.059 -1.144 0.000 1.111 109 L HN 0.554 nan 8.230 nan 0.000 0.475 110 V N 0.492 120.274 119.914 -0.219 0.000 2.908 110 V HA 0.106 4.249 4.120 0.039 0.000 0.240 110 V C 0.482 176.694 176.094 0.195 0.000 1.117 110 V CA 0.935 63.252 62.300 0.028 0.000 1.133 110 V CB 0.886 32.722 31.823 0.022 0.000 0.857 110 V HN 0.885 nan 8.190 nan 0.000 0.478 111 S N -0.265 115.497 115.700 0.105 0.000 2.570 111 S HA 0.683 5.176 4.470 0.039 0.000 0.270 111 S C -1.119 173.592 174.600 0.186 0.000 1.149 111 S CA -0.755 57.569 58.200 0.206 0.000 0.837 111 S CB 2.865 66.166 63.200 0.168 0.000 1.124 111 S HN 0.255 nan 8.310 nan 0.000 0.465 112 K N 0.845 121.422 120.400 0.294 0.000 2.553 112 K HA 0.443 4.786 4.320 0.039 0.000 0.250 112 K C -2.441 174.396 176.600 0.395 0.000 0.953 112 K CA -0.607 55.843 56.287 0.272 0.000 0.800 112 K CB 1.791 34.449 32.500 0.264 0.000 1.243 112 K HN 0.826 nan 8.250 nan 0.000 0.435 113 Y N 4.255 124.700 120.300 0.241 0.000 2.363 113 Y HA 0.412 4.991 4.550 0.050 0.000 0.325 113 Y C -1.526 174.455 175.900 0.134 0.000 0.984 113 Y CA -0.722 57.525 58.100 0.244 0.000 1.248 113 Y CB 1.302 39.865 38.460 0.172 0.000 1.116 113 Y HN 0.222 nan 8.280 nan 0.000 0.470 114 V N 5.395 125.138 119.914 -0.286 0.000 2.384 114 V HA 0.388 4.532 4.120 0.039 0.000 0.287 114 V C -0.324 175.556 176.094 -0.356 0.000 1.020 114 V CA -0.576 61.600 62.300 -0.207 0.000 0.850 114 V CB 1.737 33.513 31.823 -0.079 0.000 0.987 114 V HN 0.797 nan 8.190 nan 0.000 0.436 115 T N 3.827 118.242 114.554 -0.233 0.000 2.756 115 T HA 0.384 4.757 4.350 0.039 0.000 0.290 115 T C 0.320 174.976 174.700 -0.072 0.000 0.985 115 T CA -0.194 61.808 62.100 -0.164 0.000 0.955 115 T CB 1.198 70.024 68.868 -0.070 0.000 0.930 115 T HN 0.647 nan 8.240 nan 0.000 0.451 116 S N 1.805 117.469 115.700 -0.060 0.000 2.661 116 S HA 0.178 4.671 4.470 0.039 0.000 0.265 116 S C 1.716 176.307 174.600 -0.015 0.000 1.225 116 S CA -0.984 57.198 58.200 -0.030 0.000 0.986 116 S CB 0.749 63.934 63.200 -0.025 0.000 1.008 116 S HN 0.840 nan 8.310 nan 0.000 0.565 117 K N 0.637 121.032 120.400 -0.007 0.000 2.365 117 K HA -0.072 4.271 4.320 0.039 0.000 0.199 117 K C 0.460 177.060 176.600 -0.000 0.000 1.045 117 K CA 1.354 57.640 56.287 -0.002 0.000 0.962 117 K CB -0.306 32.194 32.500 0.000 0.000 0.759 117 K HN 0.557 nan 8.250 nan 0.000 0.469 118 D N 1.305 121.705 120.400 -0.001 0.000 2.363 118 D HA -0.099 4.564 4.640 0.039 0.000 0.226 118 D C 0.002 176.303 176.300 0.002 0.000 1.020 118 D CA 0.172 54.173 54.000 0.002 0.000 0.892 118 D CB 0.138 40.940 40.800 0.004 0.000 0.900 118 D HN 0.085 nan 8.370 nan 0.000 0.531 119 K N -0.421 119.979 120.400 -0.001 0.000 3.446 119 K HA -0.163 4.181 4.320 0.039 0.000 0.312 119 K C 0.266 176.865 176.600 -0.001 0.000 1.329 119 K CA 0.951 57.239 56.287 0.002 0.000 0.935 119 K CB -3.054 29.453 32.500 0.010 0.000 1.281 119 K HN 0.570 nan 8.250 nan 0.000 0.457 120 S N 0.568 116.264 115.700 -0.008 0.000 2.593 120 S HA 0.536 5.029 4.470 0.039 0.000 0.269 120 S C 0.466 175.038 174.600 -0.048 0.000 1.334 120 S CA 0.177 58.370 58.200 -0.011 0.000 1.015 120 S CB 1.869 65.067 63.200 -0.004 0.000 0.912 120 S HN 0.514 nan 8.310 nan 0.000 0.541 121 S N -0.020 115.647 115.700 -0.056 0.000 2.595 121 S HA 0.792 5.285 4.470 0.039 0.000 0.281 121 S C -0.737 173.806 174.600 -0.095 0.000 1.117 121 S CA -0.579 57.516 58.200 -0.176 0.000 0.873 121 S CB 1.409 64.419 63.200 -0.315 0.000 1.108 121 S HN 1.335 nan 8.310 nan 0.000 0.477 122 T N -0.476 113.986 114.554 -0.153 0.000 2.848 122 T HA 0.579 4.952 4.350 0.039 0.000 0.285 122 T C -1.332 173.433 174.700 0.109 0.000 0.995 122 T CA -0.545 61.563 62.100 0.012 0.000 0.970 122 T CB 1.038 69.914 68.868 0.012 0.000 0.976 122 T HN 0.790 nan 8.240 nan 0.000 0.441 123 Y N 1.560 121.950 120.300 0.150 0.000 2.328 123 Y HA 0.552 5.116 4.550 0.024 0.000 0.336 123 Y C -0.390 175.621 175.900 0.184 0.000 0.960 123 Y CA -0.771 57.505 58.100 0.294 0.000 1.134 123 Y CB 1.283 40.022 38.460 0.465 0.000 1.166 123 Y HN 0.773 nan 8.280 nan 0.000 0.464 124 E N 5.898 125.972 120.200 -0.210 0.000 2.199 124 E HA 0.382 4.755 4.350 0.039 0.000 0.269 124 E C -1.275 174.911 176.600 -0.690 0.000 0.899 124 E CA -1.100 55.014 56.400 -0.476 0.000 0.772 124 E CB 2.114 31.536 29.700 -0.464 0.000 1.155 124 E HN 0.515 nan 8.360 nan 0.000 0.408 125 K N 2.132 122.105 120.400 -0.710 0.000 2.203 125 K HA 0.542 4.885 4.320 0.039 0.000 0.251 125 K C -1.049 175.173 176.600 -0.630 0.000 0.944 125 K CA -0.684 55.314 56.287 -0.483 0.000 0.829 125 K CB 1.316 33.660 32.500 -0.260 0.000 1.125 125 K HN 0.276 nan 8.250 nan 0.000 0.430 126 F N 1.008 120.896 119.950 -0.104 0.000 2.561 126 F HA 0.269 4.821 4.527 0.043 0.000 0.321 126 F C 0.710 176.483 175.800 -0.046 0.000 1.065 126 F CA -1.023 56.932 58.000 -0.074 0.000 0.934 126 F CB 1.210 40.165 39.000 -0.074 0.000 1.215 126 F HN 0.591 nan 8.300 nan 0.000 0.471 127 N N 0.148 118.931 118.700 0.138 0.000 2.443 127 N HA 0.168 4.931 4.740 0.039 0.000 0.294 127 N C 0.407 175.971 175.510 0.090 0.000 1.289 127 N CA -0.391 52.708 53.050 0.081 0.000 0.966 127 N CB 0.199 38.712 38.487 0.043 0.000 1.122 127 N HN 0.508 nan 8.380 nan 0.000 0.569 128 E N -0.870 119.364 120.200 0.057 0.000 2.268 128 E HA -0.014 4.359 4.350 0.039 0.000 0.195 128 E C 0.681 177.306 176.600 0.041 0.000 0.995 128 E CA 1.116 57.544 56.400 0.046 0.000 0.836 128 E CB -0.117 29.603 29.700 0.033 0.000 0.763 128 E HN 0.563 nan 8.360 nan 0.000 0.491 129 K N -0.721 119.707 120.400 0.045 0.000 2.444 129 K HA 0.174 4.517 4.320 0.039 0.000 0.193 129 K C 0.694 177.321 176.600 0.046 0.000 1.024 129 K CA 0.457 56.767 56.287 0.038 0.000 1.077 129 K CB 0.582 33.102 32.500 0.033 0.000 0.833 129 K HN 0.192 nan 8.250 nan 0.000 0.517 130 G N 2.128 110.969 108.800 0.068 0.000 2.147 130 G HA2 -0.280 3.703 3.960 0.039 0.000 0.244 130 G HA3 -0.280 3.703 3.960 0.039 0.000 0.244 130 G C -0.567 174.465 174.900 0.219 0.000 1.005 130 G CA -0.045 45.088 45.100 0.055 0.000 0.713 130 G HN 0.399 nan 8.290 nan 0.000 0.515 131 E N -0.357 119.972 120.200 0.215 0.000 2.249 131 E HA 0.476 4.850 4.350 0.039 0.000 0.280 131 E C 0.553 177.245 176.600 0.152 0.000 1.016 131 E CA -0.919 55.588 56.400 0.178 0.000 0.830 131 E CB 2.097 31.838 29.700 0.069 0.000 1.081 131 E HN 0.090 nan 8.360 nan 0.000 0.395 132 V N 3.189 123.110 119.914 0.013 0.000 2.540 132 V HA -0.088 4.055 4.120 0.039 0.000 0.297 132 V C 1.122 177.073 176.094 -0.238 0.000 1.024 132 V CA 0.941 63.031 62.300 -0.350 0.000 1.105 132 V CB 0.787 32.400 31.823 -0.350 0.000 0.938 132 V HN 0.883 nan 8.190 nan 0.000 0.482 133 S N 2.742 118.276 115.700 -0.277 0.000 2.524 133 S HA 0.314 4.808 4.470 0.039 0.000 0.222 133 S C 0.290 174.771 174.600 -0.198 0.000 1.040 133 S CA -0.425 57.672 58.200 -0.172 0.000 0.915 133 S CB 0.410 63.548 63.200 -0.103 0.000 0.831 133 S HN 0.765 nan 8.310 nan 0.000 0.492 134 E N 0.362 120.381 120.200 -0.303 0.000 2.366 134 E HA 0.568 4.942 4.350 0.039 0.000 0.278 134 E C -1.562 174.722 176.600 -0.526 0.000 0.923 134 E CA -0.685 55.489 56.400 -0.375 0.000 0.761 134 E CB 2.313 31.861 29.700 -0.254 0.000 1.231 134 E HN 0.143 nan 8.360 nan 0.000 0.443 135 K N 2.505 122.509 120.400 -0.659 0.000 2.553 135 K HA 0.365 4.708 4.320 0.039 0.000 0.250 135 K C -2.017 174.249 176.600 -0.556 0.000 0.953 135 K CA -0.581 55.432 56.287 -0.456 0.000 0.800 135 K CB 1.114 33.507 32.500 -0.179 0.000 1.243 135 K HN 0.500 nan 8.250 nan 0.000 0.435 136 Y N 4.399 124.752 120.300 0.087 0.000 2.326 136 Y HA 0.439 5.001 4.550 0.020 0.000 0.331 136 Y C -0.128 175.834 175.900 0.104 0.000 0.962 136 Y CA -0.833 57.323 58.100 0.095 0.000 1.167 136 Y CB 1.348 39.901 38.460 0.154 0.000 1.148 136 Y HN 0.317 nan 8.280 nan 0.000 0.463 137 I N 3.700 124.370 120.570 0.165 0.000 2.321 137 I HA 0.322 4.516 4.170 0.039 0.000 0.291 137 I C -0.357 175.815 176.117 0.092 0.000 0.998 137 I CA -0.305 61.064 61.300 0.114 0.000 1.227 137 I CB 1.396 39.452 38.000 0.093 0.000 1.368 137 I HN 0.579 nan 8.210 nan 0.000 0.466 138 T N 6.396 121.000 114.554 0.084 0.000 2.772 138 T HA 0.411 4.784 4.350 0.039 0.000 0.288 138 T C 0.234 174.955 174.700 0.034 0.000 0.994 138 T CA -0.700 61.436 62.100 0.059 0.000 0.951 138 T CB 0.694 69.607 68.868 0.075 0.000 0.933 138 T HN 0.446 nan 8.240 nan 0.000 0.447 139 R N 1.441 121.955 120.500 0.024 0.000 2.726 139 R HA 0.429 4.793 4.340 0.039 0.000 0.272 139 R C 1.647 177.956 176.300 0.014 0.000 1.097 139 R CA -0.414 55.697 56.100 0.018 0.000 1.198 139 R CB 0.273 30.582 30.300 0.016 0.000 1.114 139 R HN 0.706 nan 8.270 nan 0.000 0.550 140 A N 1.400 124.227 122.820 0.012 0.000 2.024 140 A HA -0.190 4.153 4.320 0.039 0.000 0.220 140 A C 1.311 178.900 177.584 0.008 0.000 1.164 140 A CA 1.940 53.983 52.037 0.010 0.000 0.643 140 A CB -0.477 18.528 19.000 0.009 0.000 0.806 140 A HN 0.845 nan 8.150 nan 0.000 0.451 141 D N -2.349 118.054 120.400 0.006 0.000 2.340 141 D HA 0.272 4.935 4.640 0.039 0.000 0.220 141 D C 1.180 177.477 176.300 -0.005 0.000 1.039 141 D CA 0.975 54.975 54.000 0.001 0.000 0.866 141 D CB -0.493 40.308 40.800 0.001 0.000 0.913 141 D HN 0.731 nan 8.370 nan 0.000 0.523 142 G N 0.135 108.934 108.800 -0.002 0.000 2.217 142 G HA2 -0.294 3.689 3.960 0.039 0.000 0.246 142 G HA3 -0.294 3.689 3.960 0.039 0.000 0.246 142 G C 0.591 175.481 174.900 -0.016 0.000 0.990 142 G CA 0.524 45.620 45.100 -0.007 0.000 0.627 142 G HN 0.806 nan 8.290 nan 0.000 0.522 143 T N -0.810 113.730 114.554 -0.022 0.000 2.856 143 T HA 0.646 5.019 4.350 0.039 0.000 0.306 143 T C 0.274 174.962 174.700 -0.019 0.000 1.062 143 T CA 0.116 62.194 62.100 -0.037 0.000 1.083 143 T CB 1.545 70.386 68.868 -0.045 0.000 0.984 143 T HN 0.627 nan 8.240 nan 0.000 0.542 144 R N 0.833 121.315 120.500 -0.029 0.000 2.725 144 R HA 0.578 4.941 4.340 0.039 0.000 0.277 144 R C -1.093 175.178 176.300 -0.050 0.000 0.987 144 R CA -0.941 55.151 56.100 -0.013 0.000 0.901 144 R CB 1.966 32.271 30.300 0.008 0.000 1.207 144 R HN 0.544 nan 8.270 nan 0.000 0.463 145 L N 1.936 123.117 121.223 -0.070 0.000 2.313 145 L HA 0.429 4.793 4.340 0.039 0.000 0.283 145 L C -0.354 176.330 176.870 -0.309 0.000 1.013 145 L CA -0.404 54.293 54.840 -0.237 0.000 0.816 145 L CB 1.757 43.670 42.059 -0.242 0.000 1.236 145 L HN 0.488 nan 8.230 nan 0.000 0.419 146 E N 3.327 123.280 120.200 -0.412 0.000 2.191 146 E HA 0.387 4.760 4.350 0.039 0.000 0.263 146 E C -1.717 174.582 176.600 -0.501 0.000 0.881 146 E CA -0.656 55.595 56.400 -0.247 0.000 0.757 146 E CB 1.876 31.620 29.700 0.074 0.000 1.147 146 E HN 0.300 nan 8.360 nan 0.000 0.414 147 Y N 1.306 121.463 120.300 -0.238 0.000 2.328 147 Y HA 0.329 4.888 4.550 0.015 0.000 0.336 147 Y C 0.452 176.180 175.900 -0.287 0.000 0.960 147 Y CA -0.725 57.246 58.100 -0.216 0.000 1.134 147 Y CB 1.890 40.224 38.460 -0.211 0.000 1.166 147 Y HN 0.388 nan 8.280 nan 0.000 0.464 148 T N -1.772 112.772 114.554 -0.016 0.000 2.901 148 T HA 0.605 4.979 4.350 0.039 0.000 0.293 148 T C 0.620 175.311 174.700 -0.014 0.000 1.084 148 T CA -0.634 61.444 62.100 -0.036 0.000 1.008 148 T CB 1.678 70.563 68.868 0.027 0.000 1.170 148 T HN 1.164 nan 8.240 nan 0.000 0.509 149 G N 1.178 109.966 108.800 -0.020 0.000 2.273 149 G HA2 -0.206 3.777 3.960 0.039 0.000 0.280 149 G HA3 -0.206 3.777 3.960 0.039 0.000 0.280 149 G C 0.057 174.938 174.900 -0.031 0.000 1.047 149 G CA 0.161 45.251 45.100 -0.017 0.000 0.869 149 G HN 1.006 nan 8.290 nan 0.000 0.502 150 I N 0.194 120.729 120.570 -0.057 0.000 2.556 150 I HA 0.213 4.406 4.170 0.039 0.000 0.284 150 I C 0.809 176.889 176.117 -0.060 0.000 1.114 150 I CA -0.115 61.141 61.300 -0.072 0.000 1.418 150 I CB 0.605 38.535 38.000 -0.117 0.000 1.394 150 I HN -0.059 nan 8.210 nan 0.000 0.552 151 K N 3.425 123.794 120.400 -0.051 0.000 2.267 151 K HA 0.306 4.649 4.320 0.039 0.000 0.236 151 K C 1.103 177.679 176.600 -0.040 0.000 1.030 151 K CA -0.480 55.784 56.287 -0.038 0.000 0.930 151 K CB 0.920 33.402 32.500 -0.029 0.000 1.182 151 K HN 0.609 nan 8.250 nan 0.000 0.474 152 S N -0.224 115.460 115.700 -0.028 0.000 2.474 152 S HA -0.129 4.364 4.470 0.039 0.000 0.235 152 S C 0.822 175.404 174.600 -0.030 0.000 0.997 152 S CA 1.259 59.445 58.200 -0.024 0.000 0.949 152 S CB -0.319 62.873 63.200 -0.013 0.000 0.766 152 S HN 0.604 nan 8.310 nan 0.000 0.517 153 D N 0.492 120.872 120.400 -0.034 0.000 2.328 153 D HA 0.228 4.892 4.640 0.039 0.000 0.221 153 D C 1.336 177.604 176.300 -0.054 0.000 1.072 153 D CA 0.429 54.406 54.000 -0.038 0.000 0.850 153 D CB -0.789 39.992 40.800 -0.032 0.000 0.922 153 D HN 0.522 nan 8.370 nan 0.000 0.516 154 G N 0.480 109.240 108.800 -0.067 0.000 2.153 154 G HA2 -0.297 3.686 3.960 0.039 0.000 0.252 154 G HA3 -0.297 3.686 3.960 0.039 0.000 0.252 154 G C 0.372 175.208 174.900 -0.107 0.000 0.994 154 G CA 0.653 45.694 45.100 -0.099 0.000 0.698 154 G HN 0.823 nan 8.290 nan 0.000 0.521 155 S N -0.766 114.889 115.700 -0.075 0.000 2.632 155 S HA 0.928 5.422 4.470 0.039 0.000 0.271 155 S C 0.552 175.121 174.600 -0.052 0.000 1.260 155 S CA 0.569 58.732 58.200 -0.062 0.000 1.010 155 S CB 2.677 65.853 63.200 -0.040 0.000 0.965 155 S HN 2.049 nan 8.310 nan 0.000 0.534 156 G N 0.711 109.495 108.800 -0.027 0.000 2.341 156 G HA2 0.441 4.425 3.960 0.039 0.000 0.299 156 G HA3 0.441 4.425 3.960 0.039 0.000 0.299 156 G C -1.937 172.984 174.900 0.035 0.000 1.274 156 G CA -0.936 44.163 45.100 -0.001 0.000 0.853 156 G HN 0.611 nan 8.290 nan 0.000 0.493 157 K N 0.028 120.456 120.400 0.047 0.000 2.118 157 K HA 0.840 5.183 4.320 0.039 0.000 0.267 157 K C -0.096 176.559 176.600 0.091 0.000 0.991 157 K CA -0.264 56.054 56.287 0.052 0.000 0.916 157 K CB 1.535 34.053 32.500 0.030 0.000 1.041 157 K HN 1.025 nan 8.250 nan 0.000 0.455 158 A N 2.362 125.219 122.820 0.062 0.000 2.414 158 A HA 0.708 5.052 4.320 0.039 0.000 0.306 158 A C -0.973 176.572 177.584 -0.065 0.000 1.054 158 A CA -0.735 51.302 52.037 -0.001 0.000 0.724 158 A CB 1.281 20.346 19.000 0.108 0.000 1.267 158 A HN 0.579 nan 8.150 nan 0.000 0.418 159 K N 1.012 121.320 120.400 -0.155 0.000 2.498 159 K HA 0.441 4.784 4.320 0.039 0.000 0.254 159 K C -1.342 175.176 176.600 -0.137 0.000 0.933 159 K CA -0.511 55.719 56.287 -0.094 0.000 0.806 159 K CB 2.980 35.450 32.500 -0.049 0.000 1.301 159 K HN 0.797 nan 8.250 nan 0.000 0.432 160 E N 2.353 122.508 120.200 -0.075 0.000 2.145 160 E HA 0.261 4.634 4.350 0.039 0.000 0.270 160 E C -1.256 175.304 176.600 -0.067 0.000 0.906 160 E CA -0.742 55.614 56.400 -0.073 0.000 0.761 160 E CB 1.526 31.206 29.700 -0.034 0.000 1.116 160 E HN 0.203 nan 8.360 nan 0.000 0.408 161 V N 6.706 126.571 119.914 -0.082 0.000 2.318 161 V HA 0.295 4.438 4.120 0.039 0.000 0.271 161 V C 0.191 176.193 176.094 -0.153 0.000 1.030 161 V CA -0.405 61.835 62.300 -0.100 0.000 0.844 161 V CB 0.464 32.248 31.823 -0.064 0.000 1.015 161 V HN 0.652 nan 8.190 nan 0.000 0.460 162 L N 3.220 124.271 121.223 -0.287 0.000 2.335 162 L HA 0.571 4.934 4.340 0.039 0.000 0.268 162 L C 0.529 177.177 176.870 -0.369 0.000 1.016 162 L CA -1.030 53.569 54.840 -0.402 0.000 0.805 162 L CB 1.350 42.944 42.059 -0.775 0.000 1.311 162 L HN 0.454 nan 8.230 nan 0.000 0.456 163 K N 0.424 120.652 120.400 -0.288 0.000 2.336 163 K HA 0.251 4.595 4.320 0.039 0.000 0.290 163 K C 0.598 177.110 176.600 -0.147 0.000 1.067 163 K CA 0.936 57.127 56.287 -0.161 0.000 0.962 163 K CB -0.121 32.333 32.500 -0.076 0.000 1.008 163 K HN 0.811 nan 8.250 nan 0.000 0.467 164 G N 3.258 112.013 108.800 -0.075 0.000 2.218 164 G HA2 -0.255 3.729 3.960 0.039 0.000 0.216 164 G HA3 -0.255 3.729 3.960 0.039 0.000 0.216 164 G C -0.763 174.255 174.900 0.197 0.000 0.994 164 G CA 0.328 45.480 45.100 0.088 0.000 0.637 164 G HN 0.756 nan 8.290 nan 0.000 0.505 165 Y N -2.504 117.796 120.300 -0.000 0.000 2.741 165 Y HA 0.710 5.290 4.550 0.050 0.000 0.339 165 Y C -0.861 175.042 175.900 0.004 0.000 1.226 165 Y CA -1.485 56.617 58.100 0.002 0.000 1.072 165 Y CB 0.821 39.283 38.460 0.003 0.000 1.331 165 Y HN 0.524 nan 8.280 nan 0.000 0.453 166 V N 2.515 122.524 119.914 0.157 0.000 2.735 166 V HA 0.569 4.712 4.120 0.039 0.000 0.310 166 V C -0.608 175.577 176.094 0.152 0.000 1.061 166 V CA -0.896 61.446 62.300 0.070 0.000 0.913 166 V CB 1.875 33.717 31.823 0.032 0.000 1.005 166 V HN 0.736 nan 8.190 nan 0.000 0.428 167 L N 3.478 124.768 121.223 0.111 0.000 2.325 167 L HA 0.676 5.039 4.340 0.039 0.000 0.278 167 L C -0.177 176.721 176.870 0.048 0.000 1.023 167 L CA -0.452 54.453 54.840 0.107 0.000 0.811 167 L CB 1.818 43.954 42.059 0.129 0.000 1.249 167 L HN 0.640 nan 8.230 nan 0.000 0.431 168 E N 0.935 121.159 120.200 0.042 0.000 2.256 168 E HA 0.776 5.149 4.350 0.039 0.000 0.267 168 E C -0.227 176.385 176.600 0.020 0.000 0.892 168 E CA -0.581 55.833 56.400 0.022 0.000 0.775 168 E CB 2.746 32.460 29.700 0.023 0.000 1.207 168 E HN 0.769 nan 8.360 nan 0.000 0.420 169 G N 0.733 109.542 108.800 0.016 0.000 2.565 169 G HA2 0.361 4.344 3.960 0.039 0.000 0.142 169 G HA3 0.361 4.344 3.960 0.039 0.000 0.142 169 G C -0.969 173.948 174.900 0.028 0.000 1.181 169 G CA 0.005 45.116 45.100 0.018 0.000 1.066 169 G HN 0.575 nan 8.290 nan 0.000 0.530 170 T N -2.047 112.528 114.554 0.035 0.000 2.901 170 T HA 0.728 5.101 4.350 0.039 0.000 0.293 170 T C -1.438 173.303 174.700 0.068 0.000 1.084 170 T CA -0.610 61.516 62.100 0.043 0.000 1.008 170 T CB 2.094 70.973 68.868 0.018 0.000 1.170 170 T HN 1.347 nan 8.240 nan 0.000 0.509 171 L N 1.832 123.091 121.223 0.060 0.000 2.365 171 L HA 0.838 5.201 4.340 0.039 0.000 0.273 171 L C -0.015 176.832 176.870 -0.038 0.000 1.000 171 L CA 0.084 54.933 54.840 0.016 0.000 0.819 171 L CB 2.033 44.084 42.059 -0.014 0.000 1.284 171 L HN 1.247 nan 8.230 nan 0.000 0.418 172 T N 1.028 115.546 114.554 -0.060 0.000 2.888 172 T HA 0.689 5.062 4.350 0.039 0.000 0.288 172 T C 0.827 175.472 174.700 -0.092 0.000 1.063 172 T CA -0.211 61.849 62.100 -0.067 0.000 1.010 172 T CB 1.327 70.166 68.868 -0.047 0.000 1.214 172 T HN 0.731 nan 8.240 nan 0.000 0.533 173 A N -0.245 122.527 122.820 -0.081 0.000 2.172 173 A HA 0.043 4.386 4.320 0.039 0.000 0.216 173 A C 1.950 179.491 177.584 -0.072 0.000 1.154 173 A CA 1.251 53.237 52.037 -0.085 0.000 0.701 173 A CB -0.903 18.056 19.000 -0.067 0.000 0.789 173 A HN 0.902 nan 8.150 nan 0.000 0.465 174 E N -0.292 119.872 120.200 -0.060 0.000 2.102 174 E HA 0.017 4.390 4.350 0.039 0.000 0.190 174 E C 0.400 176.968 176.600 -0.053 0.000 0.971 174 E CA 1.056 57.425 56.400 -0.050 0.000 0.821 174 E CB 0.056 29.731 29.700 -0.041 0.000 0.777 174 E HN 0.790 nan 8.360 nan 0.000 0.460 175 K N -0.464 119.903 120.400 -0.055 0.000 2.642 175 K HA 0.330 4.673 4.320 0.039 0.000 0.290 175 K C -1.300 175.281 176.600 -0.033 0.000 1.006 175 K CA -0.719 55.540 56.287 -0.047 0.000 0.869 175 K CB 1.578 34.049 32.500 -0.047 0.000 1.499 175 K HN -0.284 nan 8.250 nan 0.000 0.403 176 T N 1.541 116.095 114.554 -0.000 0.000 2.837 176 T HA 0.410 4.783 4.350 0.039 0.000 0.285 176 T C -0.847 173.860 174.700 0.012 0.000 0.984 176 T CA -0.242 61.891 62.100 0.056 0.000 1.049 176 T CB 1.221 70.185 68.868 0.161 0.000 0.947 176 T HN 0.500 nan 8.240 nan 0.000 0.472 177 T N 4.134 118.694 114.554 0.011 0.000 2.840 177 T HA 0.520 4.894 4.350 0.039 0.000 0.287 177 T C -0.508 174.189 174.700 -0.004 0.000 0.991 177 T CA -0.588 61.500 62.100 -0.019 0.000 0.964 177 T CB 0.511 69.360 68.868 -0.030 0.000 0.954 177 T HN 0.327 nan 8.240 nan 0.000 0.438 178 L N 3.165 124.381 121.223 -0.012 0.000 2.329 178 L HA 0.828 5.191 4.340 0.039 0.000 0.279 178 L C -0.581 176.292 176.870 0.005 0.000 1.014 178 L CA -1.093 53.751 54.840 0.008 0.000 0.814 178 L CB 1.737 43.809 42.059 0.022 0.000 1.257 178 L HN 0.314 nan 8.230 nan 0.000 0.424 179 V N 3.492 123.415 119.914 0.016 0.000 2.656 179 V HA 0.557 4.700 4.120 0.039 0.000 0.307 179 V C -0.413 175.696 176.094 0.025 0.000 1.051 179 V CA -0.656 61.651 62.300 0.012 0.000 0.893 179 V CB 2.502 34.327 31.823 0.004 0.000 0.999 179 V HN 0.433 nan 8.190 nan 0.000 0.426 180 V N 4.412 124.341 119.914 0.026 0.000 2.588 180 V HA 0.537 4.680 4.120 0.039 0.000 0.304 180 V C -0.337 175.768 176.094 0.017 0.000 1.042 180 V CA -0.921 61.394 62.300 0.026 0.000 0.877 180 V CB 2.012 33.854 31.823 0.033 0.000 0.996 180 V HN 0.840 nan 8.190 nan 0.000 0.425 181 K N 2.996 123.403 120.400 0.012 0.000 2.270 181 K HA 0.768 5.111 4.320 0.039 0.000 0.255 181 K C -0.983 175.621 176.600 0.007 0.000 0.936 181 K CA -0.746 55.546 56.287 0.009 0.000 0.809 181 K CB 2.410 34.914 32.500 0.007 0.000 1.131 181 K HN 0.705 nan 8.250 nan 0.000 0.427 182 E N 1.508 121.712 120.200 0.007 0.000 2.313 182 E HA 0.369 4.743 4.350 0.039 0.000 0.280 182 E C 0.066 176.670 176.600 0.005 0.000 0.898 182 E CA 0.235 56.638 56.400 0.005 0.000 0.803 182 E CB 1.063 30.766 29.700 0.004 0.000 1.286 182 E HN 0.680 nan 8.360 nan 0.000 0.401 183 G N 3.320 112.123 108.800 0.004 0.000 2.591 183 G HA2 -0.381 3.603 3.960 0.039 0.000 0.298 183 G HA3 -0.381 3.603 3.960 0.039 0.000 0.298 183 G C 0.836 175.738 174.900 0.004 0.000 1.195 183 G CA 0.814 45.917 45.100 0.004 0.000 0.989 183 G HN 1.172 nan 8.290 nan 0.000 0.551 184 T N -1.341 113.216 114.554 0.005 0.000 3.163 184 T HA 0.540 4.913 4.350 0.039 0.000 0.252 184 T C 0.573 175.276 174.700 0.006 0.000 1.056 184 T CA 0.660 62.763 62.100 0.004 0.000 0.947 184 T CB 0.389 69.259 68.868 0.004 0.000 1.016 184 T HN 0.876 nan 8.240 nan 0.000 0.554 185 V N 2.208 122.127 119.914 0.008 0.000 2.439 185 V HA 0.447 4.590 4.120 0.039 0.000 0.282 185 V C 0.112 176.212 176.094 0.010 0.000 1.039 185 V CA -0.453 61.853 62.300 0.011 0.000 0.913 185 V CB 1.379 33.211 31.823 0.016 0.000 0.983 185 V HN 0.383 nan 8.190 nan 0.000 0.460 186 T N 6.205 120.764 114.554 0.008 0.000 2.791 186 T HA 0.487 4.860 4.350 0.039 0.000 0.288 186 T C -0.602 174.101 174.700 0.006 0.000 0.999 186 T CA -0.265 61.838 62.100 0.005 0.000 0.952 186 T CB 1.141 70.008 68.868 -0.001 0.000 0.938 186 T HN 0.420 nan 8.240 nan 0.000 0.444 187 L N 3.657 124.888 121.223 0.013 0.000 2.275 187 L HA 0.634 4.997 4.340 0.039 0.000 0.288 187 L C -0.357 176.507 176.870 -0.009 0.000 1.046 187 L CA 0.247 55.096 54.840 0.015 0.000 0.805 187 L CB 1.099 43.191 42.059 0.055 0.000 1.193 187 L HN 0.524 nan 8.230 nan 0.000 0.426 188 S N 4.938 120.606 115.700 -0.053 0.000 2.596 188 S HA 0.411 4.904 4.470 0.039 0.000 0.318 188 S C -0.703 173.796 174.600 -0.168 0.000 1.097 188 S CA -0.718 57.432 58.200 -0.084 0.000 1.080 188 S CB 1.058 64.207 63.200 -0.084 0.000 0.991 188 S HN 0.555 nan 8.310 nan 0.000 0.471 189 K N 3.525 123.834 120.400 -0.152 0.000 2.253 189 K HA 0.275 4.619 4.320 0.039 0.000 0.277 189 K C -0.894 175.593 176.600 -0.188 0.000 1.053 189 K CA -0.506 55.634 56.287 -0.245 0.000 0.892 189 K CB 0.337 32.748 32.500 -0.148 0.000 1.102 189 K HN 0.481 nan 8.250 nan 0.000 0.469 190 N N 4.828 123.375 118.700 -0.255 0.000 2.430 190 N HA 0.368 5.131 4.740 0.039 0.000 0.292 190 N C -0.717 174.705 175.510 -0.148 0.000 1.051 190 N CA -0.358 52.587 53.050 -0.176 0.000 0.917 190 N CB 1.468 39.837 38.487 -0.196 0.000 1.164 190 N HN 0.504 nan 8.380 nan 0.000 0.484 191 I N 1.146 121.674 120.570 -0.070 0.000 2.411 191 I HA 0.126 4.319 4.170 0.039 0.000 0.284 191 I C 0.817 176.919 176.117 -0.025 0.000 1.012 191 I CA -0.670 60.610 61.300 -0.033 0.000 1.119 191 I CB 1.352 39.363 38.000 0.019 0.000 1.261 191 I HN 0.434 nan 8.210 nan 0.000 0.448 192 S N 5.242 120.922 115.700 -0.033 0.000 2.596 192 S HA 0.102 4.595 4.470 0.039 0.000 0.260 192 S C 1.348 175.932 174.600 -0.027 0.000 1.336 192 S CA -0.393 57.788 58.200 -0.032 0.000 0.993 192 S CB 0.845 64.029 63.200 -0.027 0.000 0.923 192 S HN 0.825 nan 8.310 nan 0.000 0.567 193 K N 0.436 120.814 120.400 -0.038 0.000 2.160 193 K HA -0.148 4.195 4.320 0.039 0.000 0.206 193 K C 1.643 178.224 176.600 -0.031 0.000 1.047 193 K CA 1.850 58.108 56.287 -0.047 0.000 0.930 193 K CB -0.713 31.756 32.500 -0.052 0.000 0.720 193 K HN 0.679 nan 8.250 nan 0.000 0.450 194 S N -0.927 114.762 115.700 -0.018 0.000 2.577 194 S HA 0.315 4.808 4.470 0.039 0.000 0.219 194 S C 1.258 175.861 174.600 0.004 0.000 0.962 194 S CA -0.047 58.149 58.200 -0.007 0.000 0.921 194 S CB 0.481 63.679 63.200 -0.004 0.000 0.789 194 S HN 0.656 nan 8.310 nan 0.000 0.497 195 G N 1.136 109.939 108.800 0.006 0.000 2.176 195 G HA2 -0.269 3.714 3.960 0.039 0.000 0.232 195 G HA3 -0.269 3.714 3.960 0.039 0.000 0.232 195 G C -0.198 174.717 174.900 0.025 0.000 0.986 195 G CA 0.052 45.164 45.100 0.020 0.000 0.643 195 G HN 0.689 nan 8.290 nan 0.000 0.522 196 E N 0.873 121.084 120.200 0.018 0.000 2.351 196 E HA 0.399 4.772 4.350 0.039 0.000 0.266 196 E C 0.281 176.884 176.600 0.005 0.000 1.031 196 E CA -0.360 56.057 56.400 0.029 0.000 0.911 196 E CB 0.639 30.355 29.700 0.026 0.000 0.986 196 E HN 0.139 nan 8.360 nan 0.000 0.446 197 V N 4.575 124.506 119.914 0.028 0.000 2.465 197 V HA 0.286 4.429 4.120 0.039 0.000 0.279 197 V C 0.067 176.072 176.094 -0.149 0.000 1.045 197 V CA -0.147 62.123 62.300 -0.049 0.000 0.938 197 V CB 1.182 33.016 31.823 0.019 0.000 0.986 197 V HN 0.786 nan 8.190 nan 0.000 0.467 198 S N 3.804 119.211 115.700 -0.488 0.000 2.564 198 S HA 0.867 5.360 4.470 0.039 0.000 0.274 198 S C -1.225 172.609 174.600 -1.277 0.000 1.124 198 S CA -0.768 56.749 58.200 -1.139 0.000 0.869 198 S CB 2.062 64.841 63.200 -0.702 0.000 1.105 198 S HN 0.396 nan 8.310 nan 0.000 0.472 199 V N 1.783 120.600 119.914 -1.829 0.000 2.735 199 V HA 0.755 4.898 4.120 0.039 0.000 0.310 199 V C -0.526 175.236 176.094 -0.553 0.000 1.061 199 V CA -0.673 61.005 62.300 -1.037 0.000 0.913 199 V CB 1.584 32.731 31.823 -1.126 0.000 1.005 199 V HN 1.122 nan 8.190 nan 0.000 0.428 200 E N 3.952 123.973 120.200 -0.298 0.000 2.393 200 E HA 0.830 5.204 4.350 0.039 0.000 0.273 200 E C -1.610 174.954 176.600 -0.059 0.000 0.918 200 E CA -0.970 55.352 56.400 -0.129 0.000 0.773 200 E CB 3.156 32.787 29.700 -0.116 0.000 1.275 200 E HN 0.534 nan 8.360 nan 0.000 0.451 201 L N 1.668 122.886 121.223 -0.009 0.000 2.410 201 L HA 0.585 4.949 4.340 0.039 0.000 0.270 201 L C -1.953 174.922 176.870 0.007 0.000 0.983 201 L CA -0.541 54.306 54.840 0.011 0.000 0.822 201 L CB 1.844 43.929 42.059 0.043 0.000 1.285 201 L HN 0.709 nan 8.230 nan 0.000 0.409 202 N N 2.566 121.268 118.700 0.003 0.000 2.295 202 N HA 0.446 5.209 4.740 0.039 0.000 0.293 202 N C -1.962 173.551 175.510 0.005 0.000 1.040 202 N CA -0.762 52.289 53.050 0.002 0.000 0.840 202 N CB 1.937 40.421 38.487 -0.005 0.000 1.468 202 N HN 0.443 nan 8.380 nan 0.000 0.478 203 D N 0.073 120.477 120.400 0.006 0.000 2.502 203 D HA 0.235 4.898 4.640 0.039 0.000 0.249 203 D C 0.320 176.623 176.300 0.004 0.000 1.092 203 D CA -0.555 53.449 54.000 0.006 0.000 0.839 203 D CB 1.409 42.215 40.800 0.009 0.000 1.264 203 D HN 0.585 nan 8.370 nan 0.000 0.511 204 T N 0.087 114.643 114.554 0.003 0.000 3.107 204 T HA 0.041 4.414 4.350 0.039 0.000 0.249 204 T C 0.658 175.359 174.700 0.002 0.000 1.096 204 T CA -0.472 61.629 62.100 0.002 0.000 1.012 204 T CB -0.042 68.826 68.868 0.001 0.000 0.977 204 T HN 0.233 nan 8.240 nan 0.000 0.527 205 D N 2.815 123.217 120.400 0.003 0.000 2.586 205 D HA -0.033 4.630 4.640 0.039 0.000 0.234 205 D C 1.290 177.591 176.300 0.002 0.000 1.132 205 D CA 0.512 54.514 54.000 0.003 0.000 0.860 205 D CB 1.043 41.845 40.800 0.004 0.000 1.159 205 D HN 0.442 nan 8.370 nan 0.000 0.490 206 S N 1.444 117.145 115.700 0.001 0.000 2.548 206 S HA 0.006 4.499 4.470 0.039 0.000 0.215 206 S C 0.915 175.516 174.600 0.001 0.000 0.976 206 S CA -0.378 57.822 58.200 0.001 0.000 0.908 206 S CB 0.224 63.424 63.200 0.001 0.000 0.781 206 S HN 0.282 nan 8.310 nan 0.000 0.519 207 S N 0.915 116.616 115.700 0.001 0.000 2.452 207 S HA 0.663 5.156 4.470 0.039 0.000 0.284 207 S C 1.082 175.683 174.600 0.001 0.000 1.171 207 S CA -0.217 57.984 58.200 0.001 0.000 1.064 207 S CB 0.997 64.198 63.200 0.001 0.000 0.967 207 S HN 0.479 nan 8.310 nan 0.000 0.484 208 A N 4.838 127.658 122.820 -0.000 0.000 2.067 208 A HA 0.201 4.544 4.320 0.039 0.000 0.219 208 A C 2.194 179.778 177.584 -0.001 0.000 1.158 208 A CA 1.399 53.435 52.037 -0.001 0.000 0.661 208 A CB -0.866 18.133 19.000 -0.002 0.000 0.801 208 A HN 1.129 nan 8.150 nan 0.000 0.452 209 A N -0.402 122.418 122.820 -0.001 0.000 1.969 209 A HA -0.012 4.332 4.320 0.039 0.000 0.218 209 A C 2.205 179.789 177.584 0.000 0.000 1.169 209 A CA 2.199 54.236 52.037 -0.001 0.000 0.635 209 A CB -0.635 18.366 19.000 0.000 0.000 0.810 209 A HN 0.726 nan 8.150 nan 0.000 0.445 210 T N -3.750 110.805 114.554 0.001 0.000 2.975 210 T HA 0.227 4.601 4.350 0.039 0.000 0.257 210 T C 0.662 175.365 174.700 0.004 0.000 1.003 210 T CA 0.053 62.154 62.100 0.003 0.000 0.932 210 T CB -0.206 68.664 68.868 0.003 0.000 1.087 210 T HN 0.315 nan 8.240 nan 0.000 0.512 211 K N 2.067 122.469 120.400 0.003 0.000 2.451 211 K HA 0.176 4.520 4.320 0.039 0.000 0.280 211 K C -0.794 175.810 176.600 0.005 0.000 1.020 211 K CA -0.153 56.136 56.287 0.004 0.000 1.008 211 K CB 0.375 32.877 32.500 0.003 0.000 0.917 211 K HN -0.054 nan 8.250 nan 0.000 0.478 212 K N 2.281 122.686 120.400 0.009 0.000 2.205 212 K HA 0.211 4.555 4.320 0.039 0.000 0.279 212 K C -0.440 176.168 176.600 0.014 0.000 1.027 212 K CA -0.251 56.044 56.287 0.014 0.000 0.932 212 K CB 1.755 34.267 32.500 0.021 0.000 1.032 212 K HN 0.763 nan 8.250 nan 0.000 0.466 213 T N -1.289 113.274 114.554 0.015 0.000 2.907 213 T HA 0.909 5.283 4.350 0.039 0.000 0.290 213 T C -0.909 173.810 174.700 0.032 0.000 1.066 213 T CA -1.096 61.015 62.100 0.019 0.000 1.012 213 T CB 1.967 70.842 68.868 0.012 0.000 1.184 213 T HN 0.454 nan 8.240 nan 0.000 0.522 214 A N 0.079 122.926 122.820 0.045 0.000 2.574 214 A HA 0.900 5.243 4.320 0.039 0.000 0.297 214 A C -0.885 176.752 177.584 0.088 0.000 1.062 214 A CA -0.704 51.377 52.037 0.072 0.000 0.686 214 A CB 1.213 20.273 19.000 0.100 0.000 1.285 214 A HN 1.645 nan 8.150 nan 0.000 0.403 215 A N 1.280 124.164 122.820 0.106 0.000 2.350 215 A HA 0.705 5.049 4.320 0.039 0.000 0.324 215 A C -0.791 176.920 177.584 0.211 0.000 1.118 215 A CA -0.401 51.712 52.037 0.126 0.000 0.783 215 A CB 0.879 19.920 19.000 0.068 0.000 1.236 215 A HN 1.340 nan 8.150 nan 0.000 0.457 216 W N 3.844 125.150 121.300 0.010 0.000 2.361 216 W HA 0.384 5.065 4.660 0.035 0.000 0.309 216 W C -1.046 175.483 176.519 0.017 0.000 1.122 216 W CA -0.549 56.802 57.345 0.010 0.000 1.208 216 W CB 1.226 30.674 29.460 -0.020 0.000 1.246 216 W HN 0.718 nan 8.180 nan 0.000 0.490 217 N N 3.232 121.515 118.700 -0.695 0.000 2.546 217 N HA 0.035 4.798 4.740 0.039 0.000 0.238 217 N C 0.910 175.854 175.510 -0.944 0.000 0.984 217 N CA 0.137 52.834 53.050 -0.588 0.000 0.935 217 N CB 1.460 39.744 38.487 -0.339 0.000 1.122 217 N HN 0.411 nan 8.380 nan 0.000 0.510 218 S N 1.500 116.827 115.700 -0.621 0.000 2.447 218 S HA -0.054 4.440 4.470 0.039 0.000 0.233 218 S C 1.869 176.347 174.600 -0.203 0.000 1.006 218 S CA 0.953 58.958 58.200 -0.325 0.000 0.957 218 S CB -0.402 62.825 63.200 0.045 0.000 0.773 218 S HN 0.503 nan 8.310 nan 0.000 0.507 219 G N 1.662 110.348 108.800 -0.190 0.000 2.448 219 G HA2 -0.052 3.931 3.960 0.039 0.000 0.219 219 G HA3 -0.052 3.931 3.960 0.039 0.000 0.219 219 G C 1.329 176.162 174.900 -0.112 0.000 1.127 219 G CA 1.297 46.329 45.100 -0.113 0.000 0.766 219 G HN 0.781 nan 8.290 nan 0.000 0.552 220 T N -4.224 110.222 114.554 -0.181 0.000 3.209 220 T HA 0.427 4.800 4.350 0.039 0.000 0.295 220 T C 0.840 175.440 174.700 -0.168 0.000 0.977 220 T CA 0.797 62.816 62.100 -0.134 0.000 0.922 220 T CB 0.198 68.998 68.868 -0.114 0.000 1.152 220 T HN 0.325 nan 8.240 nan 0.000 0.527 221 S N 1.073 116.595 115.700 -0.297 0.000 3.559 221 S HA -0.148 4.345 4.470 0.039 0.000 0.369 221 S C -0.054 174.354 174.600 -0.320 0.000 0.987 221 S CA 1.001 59.014 58.200 -0.312 0.000 1.187 221 S CB -1.703 61.579 63.200 0.136 0.000 0.914 221 S HN 0.833 nan 8.310 nan 0.000 0.480 222 T N 2.188 116.352 114.554 -0.650 0.000 2.841 222 T HA 0.563 4.936 4.350 0.039 0.000 0.285 222 T C -0.623 174.016 174.700 -0.102 0.000 0.991 222 T CA -0.525 61.472 62.100 -0.172 0.000 0.966 222 T CB 1.494 70.304 68.868 -0.098 0.000 0.962 222 T HN 0.338 nan 8.240 nan 0.000 0.438 223 L N 3.847 125.280 121.223 0.350 0.000 2.257 223 L HA 0.508 4.872 4.340 0.039 0.000 0.290 223 L C -0.099 176.923 176.870 0.253 0.000 1.044 223 L CA 0.146 55.239 54.840 0.421 0.000 0.810 223 L CB 0.899 43.290 42.059 0.555 0.000 1.193 223 L HN 0.590 nan 8.230 nan 0.000 0.425 224 T N 6.592 121.252 114.554 0.177 0.000 2.743 224 T HA 0.504 4.877 4.350 0.039 0.000 0.292 224 T C 0.232 174.993 174.700 0.102 0.000 0.972 224 T CA -0.164 62.022 62.100 0.143 0.000 0.967 224 T CB 0.265 69.191 68.868 0.096 0.000 0.926 224 T HN 0.375 nan 8.240 nan 0.000 0.459 225 I N 2.835 123.465 120.570 0.099 0.000 2.472 225 I HA 0.328 4.521 4.170 0.039 0.000 0.290 225 I C 0.643 176.760 176.117 -0.000 0.000 1.016 225 I CA -0.390 60.947 61.300 0.061 0.000 1.348 225 I CB 1.256 39.303 38.000 0.077 0.000 1.417 225 I HN 0.457 nan 8.210 nan 0.000 0.521 226 T N 5.139 119.687 114.554 -0.010 0.000 2.876 226 T HA 0.609 4.982 4.350 0.039 0.000 0.289 226 T C -0.667 174.022 174.700 -0.019 0.000 1.014 226 T CA -0.445 61.630 62.100 -0.042 0.000 0.986 226 T CB 2.133 70.973 68.868 -0.047 0.000 1.021 226 T HN 0.237 nan 8.240 nan 0.000 0.458 227 V N 3.519 123.418 119.914 -0.024 0.000 2.686 227 V HA 0.475 4.618 4.120 0.039 0.000 0.306 227 V C 0.252 176.336 176.094 -0.017 0.000 1.065 227 V CA -1.053 61.239 62.300 -0.012 0.000 0.894 227 V CB 1.644 33.465 31.823 -0.002 0.000 1.004 227 V HN 0.995 nan 8.190 nan 0.000 0.424 228 N N 3.016 121.708 118.700 -0.012 0.000 2.725 228 N HA -0.234 4.530 4.740 0.039 0.000 0.251 228 N C 0.573 176.071 175.510 -0.019 0.000 1.031 228 N CA 1.186 54.229 53.050 -0.013 0.000 0.720 228 N CB -0.876 37.606 38.487 -0.009 0.000 0.930 228 N HN 1.015 nan 8.380 nan 0.000 0.543 229 S N -2.600 113.085 115.700 -0.025 0.000 3.382 229 S HA -0.247 4.247 4.470 0.039 0.000 0.293 229 S C -0.142 174.429 174.600 -0.048 0.000 1.262 229 S CA 1.424 59.605 58.200 -0.032 0.000 0.969 229 S CB -0.838 62.349 63.200 -0.023 0.000 1.136 229 S HN 0.695 nan 8.310 nan 0.000 0.635 230 K N 0.703 121.067 120.400 -0.059 0.000 2.371 230 K HA 0.374 4.717 4.320 0.039 0.000 0.251 230 K C -0.452 176.061 176.600 -0.146 0.000 0.934 230 K CA -0.875 55.356 56.287 -0.093 0.000 0.798 230 K CB 1.538 34.000 32.500 -0.063 0.000 1.204 230 K HN 0.057 nan 8.250 nan 0.000 0.427 231 K N 1.177 121.411 120.400 -0.276 0.000 2.451 231 K HA -0.023 4.321 4.320 0.039 0.000 0.280 231 K C 0.995 177.378 176.600 -0.362 0.000 1.020 231 K CA 0.354 56.355 56.287 -0.476 0.000 1.008 231 K CB 0.578 32.434 32.500 -1.074 0.000 0.917 231 K HN 0.744 nan 8.250 nan 0.000 0.478 232 T N 0.012 114.486 114.554 -0.134 0.000 3.056 232 T HA 0.129 4.502 4.350 0.039 0.000 0.243 232 T C 0.195 175.059 174.700 0.274 0.000 0.995 232 T CA -0.045 62.100 62.100 0.075 0.000 1.091 232 T CB 0.385 69.281 68.868 0.046 0.000 0.990 232 T HN 0.414 nan 8.240 nan 0.000 0.464 233 K N 0.826 121.391 120.400 0.275 0.000 2.527 233 K HA 0.549 4.893 4.320 0.039 0.000 0.260 233 K C -2.243 174.543 176.600 0.310 0.000 0.937 233 K CA -0.831 55.622 56.287 0.277 0.000 0.826 233 K CB 2.174 34.755 32.500 0.136 0.000 1.359 233 K HN -0.046 nan 8.250 nan 0.000 0.434 234 D N 1.914 122.445 120.400 0.218 0.000 2.303 234 D HA 0.322 4.985 4.640 0.039 0.000 0.236 234 D C -1.089 175.266 176.300 0.091 0.000 1.068 234 D CA -0.448 53.647 54.000 0.159 0.000 0.830 234 D CB 1.180 42.026 40.800 0.076 0.000 1.109 234 D HN 0.102 nan 8.370 nan 0.000 0.496 235 L N 2.842 124.147 121.223 0.136 0.000 2.276 235 L HA 0.341 4.704 4.340 0.039 0.000 0.286 235 L C -0.352 176.589 176.870 0.118 0.000 1.024 235 L CA -0.771 54.116 54.840 0.079 0.000 0.826 235 L CB 1.605 43.761 42.059 0.161 0.000 1.211 235 L HN 0.109 nan 8.230 nan 0.000 0.422 236 V N 4.123 124.019 119.914 -0.031 0.000 2.394 236 V HA 0.362 4.506 4.120 0.039 0.000 0.282 236 V C -0.344 175.699 176.094 -0.086 0.000 1.031 236 V CA -0.415 61.910 62.300 0.043 0.000 0.881 236 V CB 1.058 32.884 31.823 0.005 0.000 0.982 236 V HN 0.363 nan 8.190 nan 0.000 0.451 237 F N 3.542 123.593 119.950 0.169 0.000 2.303 237 F HA 0.367 4.912 4.527 0.032 0.000 0.368 237 F C 1.182 177.066 175.800 0.139 0.000 1.105 237 F CA -0.559 57.552 58.000 0.185 0.000 1.153 237 F CB 0.965 40.136 39.000 0.285 0.000 1.362 237 F HN 0.584 nan 8.300 nan 0.000 0.511 238 T N -1.727 112.923 114.554 0.159 0.000 2.828 238 T HA 0.138 4.512 4.350 0.039 0.000 0.290 238 T C 1.360 176.130 174.700 0.117 0.000 1.019 238 T CA -0.173 61.993 62.100 0.110 0.000 1.031 238 T CB 1.327 70.226 68.868 0.053 0.000 1.001 238 T HN 0.515 nan 8.240 nan 0.000 0.531 239 S N 0.275 116.026 115.700 0.086 0.000 2.507 239 S HA -0.042 4.451 4.470 0.039 0.000 0.235 239 S C 1.646 176.281 174.600 0.058 0.000 0.988 239 S CA 0.410 58.655 58.200 0.074 0.000 0.944 239 S CB -0.600 62.633 63.200 0.055 0.000 0.762 239 S HN 0.645 nan 8.310 nan 0.000 0.526 240 S N 2.009 117.739 115.700 0.050 0.000 2.631 240 S HA 0.222 4.715 4.470 0.039 0.000 0.217 240 S C 0.089 174.711 174.600 0.036 0.000 0.958 240 S CA -0.143 58.078 58.200 0.035 0.000 0.920 240 S CB -0.675 62.540 63.200 0.024 0.000 0.776 240 S HN 0.765 nan 8.310 nan 0.000 0.517 241 N N 1.276 120.012 118.700 0.059 0.000 2.747 241 N HA -0.147 4.616 4.740 0.039 0.000 0.249 241 N C -0.127 175.412 175.510 0.048 0.000 1.107 241 N CA 0.950 54.037 53.050 0.061 0.000 0.707 241 N CB -1.591 36.913 38.487 0.030 0.000 1.054 241 N HN 0.584 nan 8.380 nan 0.000 0.555 242 T N -2.488 112.100 114.554 0.056 0.000 2.940 242 T HA 0.819 5.193 4.350 0.039 0.000 0.288 242 T C -0.106 174.603 174.700 0.014 0.000 1.045 242 T CA -0.862 61.270 62.100 0.054 0.000 1.018 242 T CB 2.201 71.091 68.868 0.035 0.000 1.151 242 T HN 0.141 nan 8.240 nan 0.000 0.529 243 I N 1.663 122.219 120.570 -0.023 0.000 2.498 243 I HA 0.505 4.698 4.170 0.039 0.000 0.290 243 I C 0.197 176.223 176.117 -0.153 0.000 1.032 243 I CA -0.828 60.334 61.300 -0.231 0.000 1.073 243 I CB 2.483 40.269 38.000 -0.357 0.000 1.251 243 I HN 1.011 nan 8.210 nan 0.000 0.426 244 T N 2.760 117.214 114.554 -0.167 0.000 2.924 244 T HA 0.761 5.135 4.350 0.039 0.000 0.291 244 T C -0.976 173.660 174.700 -0.106 0.000 1.045 244 T CA -0.835 61.202 62.100 -0.104 0.000 1.015 244 T CB 2.264 71.093 68.868 -0.065 0.000 1.103 244 T HN 0.331 nan 8.240 nan 0.000 0.496 245 V N 1.347 121.217 119.914 -0.072 0.000 2.709 245 V HA 0.724 4.867 4.120 0.039 0.000 0.308 245 V C -1.353 174.716 176.094 -0.042 0.000 1.062 245 V CA -0.518 61.753 62.300 -0.049 0.000 0.901 245 V CB 1.815 33.612 31.823 -0.044 0.000 1.003 245 V HN 1.172 nan 8.190 nan 0.000 0.425 246 Q N 3.793 123.570 119.800 -0.038 0.000 2.315 246 Q HA 0.510 4.874 4.340 0.039 0.000 0.273 246 Q C -1.571 174.393 176.000 -0.059 0.000 1.053 246 Q CA -0.837 54.926 55.803 -0.066 0.000 0.817 246 Q CB 2.320 30.992 28.738 -0.110 0.000 1.326 246 Q HN 0.730 nan 8.270 nan 0.000 0.423 247 Q N 1.647 121.416 119.800 -0.052 0.000 2.227 247 Q HA 0.299 4.662 4.340 0.039 0.000 0.245 247 Q C -0.995 174.964 176.000 -0.068 0.000 0.926 247 Q CA -0.106 55.703 55.803 0.010 0.000 0.895 247 Q CB 0.673 29.428 28.738 0.028 0.000 1.230 247 Q HN 0.529 nan 8.270 nan 0.000 0.450 248 Y N 0.165 120.466 120.300 0.002 0.000 2.316 248 Y HA 0.056 4.629 4.550 0.038 0.000 0.324 248 Y C 0.782 176.682 175.900 0.000 0.000 1.267 248 Y CA -0.413 57.688 58.100 0.001 0.000 1.311 248 Y CB 0.620 39.082 38.460 0.003 0.000 1.267 248 Y HN 0.618 nan 8.280 nan 0.000 0.516 249 D N -0.237 120.249 120.400 0.144 0.000 2.364 249 D HA -0.036 4.627 4.640 0.039 0.000 0.236 249 D C 1.040 177.400 176.300 0.101 0.000 1.221 249 D CA 0.744 54.799 54.000 0.092 0.000 0.891 249 D CB 0.838 41.679 40.800 0.068 0.000 1.190 249 D HN 0.573 nan 8.370 nan 0.000 0.449 250 S N 1.369 117.105 115.700 0.060 0.000 2.440 250 S HA -0.288 4.205 4.470 0.039 0.000 0.238 250 S C 1.466 176.088 174.600 0.037 0.000 1.010 250 S CA 1.160 59.386 58.200 0.043 0.000 0.972 250 S CB -0.717 62.500 63.200 0.027 0.000 0.774 250 S HN 0.705 nan 8.310 nan 0.000 0.501 251 N N 2.048 120.776 118.700 0.046 0.000 2.453 251 N HA 0.098 4.861 4.740 0.039 0.000 0.183 251 N C 1.402 176.929 175.510 0.028 0.000 1.041 251 N CA 1.021 54.092 53.050 0.035 0.000 0.900 251 N CB -1.264 37.246 38.487 0.038 0.000 0.961 251 N HN 0.675 nan 8.380 nan 0.000 0.443 252 G N -1.323 107.503 108.800 0.043 0.000 2.148 252 G HA2 -0.328 3.655 3.960 0.039 0.000 0.254 252 G HA3 -0.328 3.655 3.960 0.039 0.000 0.254 252 G C 0.783 175.648 174.900 -0.059 0.000 0.981 252 G CA 1.364 46.437 45.100 -0.045 0.000 0.670 252 G HN 0.768 nan 8.290 nan 0.000 0.528 253 T N -3.368 111.251 114.554 0.109 0.000 3.057 253 T HA 0.497 4.870 4.350 0.039 0.000 0.254 253 T C 1.137 176.006 174.700 0.282 0.000 0.965 253 T CA 1.263 63.450 62.100 0.145 0.000 0.978 253 T CB 0.204 69.112 68.868 0.068 0.000 1.169 253 T HN 1.434 nan 8.240 nan 0.000 0.489 254 S N 1.653 117.491 115.700 0.231 0.000 2.525 254 S HA 0.741 5.235 4.470 0.039 0.000 0.290 254 S C -0.244 174.367 174.600 0.019 0.000 1.152 254 S CA -0.961 57.307 58.200 0.113 0.000 1.072 254 S CB 1.076 64.306 63.200 0.049 0.000 1.027 254 S HN 0.395 nan 8.310 nan 0.000 0.500 255 L N 2.285 123.390 121.223 -0.196 0.000 2.452 255 L HA 0.372 4.735 4.340 0.039 0.000 0.267 255 L C 0.806 177.579 176.870 -0.161 0.000 1.188 255 L CA -0.178 54.442 54.840 -0.367 0.000 0.821 255 L CB 0.397 42.235 42.059 -0.369 0.000 1.102 255 L HN 0.875 nan 8.230 nan 0.000 0.470 256 E N 1.124 121.240 120.200 -0.141 0.000 2.299 256 E HA 0.675 5.048 4.350 0.039 0.000 0.265 256 E C 0.278 176.835 176.600 -0.071 0.000 0.911 256 E CA -0.413 55.944 56.400 -0.072 0.000 0.789 256 E CB 1.773 31.453 29.700 -0.032 0.000 1.246 256 E HN 0.683 nan 8.360 nan 0.000 0.427 257 G N 1.627 110.398 108.800 -0.048 0.000 2.582 257 G HA2 -0.261 3.722 3.960 0.039 0.000 0.288 257 G HA3 -0.261 3.722 3.960 0.039 0.000 0.288 257 G C -0.209 174.660 174.900 -0.051 0.000 1.247 257 G CA 0.322 45.397 45.100 -0.042 0.000 0.972 257 G HN 1.436 nan 8.290 nan 0.000 0.557 258 S N -0.997 114.675 115.700 -0.046 0.000 2.569 258 S HA 0.844 5.337 4.470 0.039 0.000 0.280 258 S C -0.013 174.558 174.600 -0.049 0.000 1.111 258 S CA 0.437 58.608 58.200 -0.048 0.000 0.887 258 S CB 1.811 64.990 63.200 -0.036 0.000 1.095 258 S HN 2.409 nan 8.310 nan 0.000 0.476 259 A N 1.397 124.186 122.820 -0.052 0.000 2.511 259 A HA 0.554 4.898 4.320 0.039 0.000 0.242 259 A C -0.121 177.440 177.584 -0.039 0.000 1.069 259 A CA -0.340 51.667 52.037 -0.050 0.000 0.763 259 A CB -0.234 18.736 19.000 -0.050 0.000 1.001 259 A HN 1.008 nan 8.150 nan 0.000 0.498 260 V N 3.091 122.982 119.914 -0.039 0.000 2.417 260 V HA 0.259 4.403 4.120 0.039 0.000 0.291 260 V C 0.404 176.476 176.094 -0.037 0.000 1.024 260 V CA -0.630 61.650 62.300 -0.033 0.000 0.861 260 V CB 1.465 33.270 31.823 -0.031 0.000 0.985 260 V HN 1.024 nan 8.190 nan 0.000 0.436 261 E N 4.497 124.682 120.200 -0.026 0.000 2.316 261 E HA 0.198 4.572 4.350 0.039 0.000 0.275 261 E C -0.468 176.120 176.600 -0.019 0.000 1.029 261 E CA -0.669 55.720 56.400 -0.019 0.000 0.871 261 E CB 0.725 30.425 29.700 0.000 0.000 1.022 261 E HN 0.465 nan 8.360 nan 0.000 0.418 262 I N 4.705 125.254 120.570 -0.034 0.000 2.618 262 I HA -0.070 4.124 4.170 0.039 0.000 0.284 262 I C 1.539 177.674 176.117 0.031 0.000 1.146 262 I CA 0.672 61.932 61.300 -0.066 0.000 1.425 262 I CB 0.771 38.669 38.000 -0.171 0.000 1.383 262 I HN 0.726 nan 8.210 nan 0.000 0.562 263 T N 2.687 117.246 114.554 0.008 0.000 2.975 263 T HA 0.216 4.589 4.350 0.039 0.000 0.257 263 T C 0.319 175.102 174.700 0.138 0.000 1.003 263 T CA -0.216 61.946 62.100 0.104 0.000 0.932 263 T CB 0.350 69.249 68.868 0.052 0.000 1.087 263 T HN 0.700 nan 8.240 nan 0.000 0.512 264 K N -0.266 120.098 120.400 -0.060 0.000 2.575 264 K HA 0.516 4.859 4.320 0.039 0.000 0.279 264 K C -0.056 176.359 176.600 -0.308 0.000 0.969 264 K CA -0.998 55.248 56.287 -0.067 0.000 0.868 264 K CB 1.195 33.693 32.500 -0.002 0.000 1.457 264 K HN -0.125 nan 8.250 nan 0.000 0.426 265 L N 1.497 122.596 121.223 -0.206 0.000 2.079 265 L HA -0.147 4.216 4.340 0.039 0.000 0.210 265 L C 1.748 178.529 176.870 -0.148 0.000 1.081 265 L CA 2.290 57.002 54.840 -0.213 0.000 0.752 265 L CB -0.746 41.289 42.059 -0.039 0.000 0.896 265 L HN 1.012 nan 8.230 nan 0.000 0.433 266 D N -0.760 119.584 120.400 -0.093 0.000 2.182 266 D HA -0.225 4.439 4.640 0.039 0.000 0.201 266 D C 1.985 178.237 176.300 -0.080 0.000 0.986 266 D CA 1.399 55.360 54.000 -0.064 0.000 0.847 266 D CB 0.081 40.858 40.800 -0.039 0.000 0.942 266 D HN 0.540 nan 8.370 nan 0.000 0.467 267 E N -0.612 119.519 120.200 -0.115 0.000 2.208 267 E HA -0.057 4.317 4.350 0.039 0.000 0.193 267 E C 2.205 178.732 176.600 -0.121 0.000 0.988 267 E CA 0.349 56.684 56.400 -0.109 0.000 0.828 267 E CB 0.117 29.747 29.700 -0.117 0.000 0.763 267 E HN 0.447 nan 8.360 nan 0.000 0.478 268 I N 1.303 121.771 120.570 -0.170 0.000 2.179 268 I HA -0.287 3.906 4.170 0.039 0.000 0.242 268 I C 2.187 178.268 176.117 -0.060 0.000 1.088 268 I CA 1.222 62.446 61.300 -0.126 0.000 1.357 268 I CB -0.262 37.648 38.000 -0.150 0.000 1.051 268 I HN 0.005 nan 8.210 nan 0.000 0.409 269 K N 0.992 121.358 120.400 -0.057 0.000 2.063 269 K HA -0.195 4.148 4.320 0.039 0.000 0.208 269 K C 1.794 178.381 176.600 -0.021 0.000 1.048 269 K CA 1.918 58.188 56.287 -0.028 0.000 0.928 269 K CB -0.424 32.061 32.500 -0.025 0.000 0.713 269 K HN 0.440 nan 8.250 nan 0.000 0.442 270 N N 0.570 119.252 118.700 -0.030 0.000 2.149 270 N HA -0.163 4.601 4.740 0.039 0.000 0.188 270 N C 1.789 177.292 175.510 -0.012 0.000 1.019 270 N CA 0.794 53.832 53.050 -0.020 0.000 0.857 270 N CB -0.126 38.346 38.487 -0.027 0.000 0.997 270 N HN 0.197 nan 8.380 nan 0.000 0.426 271 A N 0.759 123.570 122.820 -0.016 0.000 2.067 271 A HA -0.010 4.333 4.320 0.039 0.000 0.219 271 A C 1.842 179.437 177.584 0.019 0.000 1.158 271 A CA 0.844 52.881 52.037 0.001 0.000 0.661 271 A CB -0.290 18.707 19.000 -0.006 0.000 0.801 271 A HN 0.213 nan 8.150 nan 0.000 0.452 272 L N -1.020 120.212 121.223 0.015 0.000 2.592 272 L HA 0.095 4.458 4.340 0.039 0.000 0.227 272 L C 0.822 177.703 176.870 0.017 0.000 1.127 272 L CA -0.083 54.771 54.840 0.024 0.000 0.884 272 L CB -0.152 41.920 42.059 0.022 0.000 1.065 272 L HN 0.223 nan 8.230 nan 0.000 0.457 273 K N 0.000 120.407 120.400 0.011 0.000 2.780 273 K HA 0.000 4.343 4.320 0.039 0.000 0.191 273 K CA 0.000 56.292 56.287 0.009 0.000 0.838 273 K CB 0.000 32.503 32.500 0.005 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543