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 1d7o_1_A DATA FIRST_RESID 11 DATA SEQUENCE GLPIDLRGKR AFIAGIADDN GYGWAVAKSL AAAGAEILVG TWVPALNIFE DATA SEQUENCE TSLRRGKFDQ SRVLPDGSLM EIKKVYPLDA VFDNPEDVPE DVKANKRYAG DATA SEQUENCE SSNWTVQEAA ECVRQDFGSI DILVHSLANG PEVSKPLLET SRKGYLAAIS DATA SEQUENCE ASSYSFVSLL SHFLPIMNPG GASISLTYIA SERIIPGYGG GMSSAKAALE DATA SEQUENCE SDTRVLAFEA GRKQNIRVNT ISAGPLGSRA AKAIGFIDTM IEYSYNNAPI DATA SEQUENCE QKTLTADEVG NAAAFLVSPL ASAITGATIY VDNGLNSMGV ALDSPVF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 11 G C 0.000 174.910 174.900 0.016 0.000 0.946 11 G CA 0.000 45.107 45.100 0.012 0.000 0.502 12 L N 3.021 124.256 121.223 0.019 0.000 2.495 12 L HA 0.397 4.737 4.340 0.001 0.000 0.248 12 L C -2.242 174.649 176.870 0.035 0.000 1.229 12 L CA -0.989 53.868 54.840 0.028 0.000 0.942 12 L CB 1.495 43.571 42.059 0.029 0.000 1.242 12 L HN 0.067 nan 8.230 nan 0.000 0.484 13 P HA 0.392 nan 4.420 nan 0.000 0.290 13 P C -0.360 176.966 177.300 0.044 0.000 1.275 13 P CA -0.536 62.585 63.100 0.034 0.000 0.841 13 P CB 1.975 33.689 31.700 0.022 0.000 1.042 14 I N 2.247 122.848 120.570 0.052 0.000 2.293 14 I HA 0.043 4.213 4.170 0.001 0.000 0.299 14 I C 0.359 176.490 176.117 0.024 0.000 1.153 14 I CA 0.113 61.446 61.300 0.055 0.000 1.302 14 I CB -0.282 37.766 38.000 0.082 0.000 1.460 14 I HN 0.232 nan 8.210 nan 0.000 0.552 15 D N 7.233 127.640 120.400 0.013 0.000 2.396 15 D HA 0.266 4.907 4.640 0.001 0.000 0.225 15 D C 0.312 176.607 176.300 -0.009 0.000 1.121 15 D CA -0.113 53.888 54.000 0.003 0.000 0.853 15 D CB 1.130 41.932 40.800 0.004 0.000 1.043 15 D HN 0.410 nan 8.370 nan 0.000 0.500 16 L N 3.196 124.412 121.223 -0.012 0.000 3.014 16 L HA 0.289 4.630 4.340 0.001 0.000 0.263 16 L C 0.972 177.831 176.870 -0.018 0.000 1.207 16 L CA -0.353 54.475 54.840 -0.021 0.000 1.017 16 L CB 0.210 42.252 42.059 -0.028 0.000 1.360 16 L HN 0.075 nan 8.230 nan 0.000 0.560 17 R N 0.575 121.068 120.500 -0.011 0.000 2.522 17 R HA 0.224 4.565 4.340 0.001 0.000 0.284 17 R C 1.256 177.553 176.300 -0.005 0.000 1.032 17 R CA 1.026 57.122 56.100 -0.007 0.000 1.049 17 R CB 0.369 30.668 30.300 -0.001 0.000 0.956 17 R HN 0.338 nan 8.270 nan 0.000 0.422 18 G N 1.901 110.700 108.800 -0.003 0.000 2.179 18 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 18 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 18 G C -0.115 174.783 174.900 -0.004 0.000 0.977 18 G CA 0.012 45.114 45.100 0.002 0.000 0.641 18 G HN 0.411 nan 8.290 nan 0.000 0.533 19 K N -0.035 120.356 120.400 -0.015 0.000 2.118 19 K HA 0.684 5.005 4.320 0.001 0.000 0.254 19 K C 0.157 176.734 176.600 -0.038 0.000 0.961 19 K CA -0.842 55.431 56.287 -0.023 0.000 0.876 19 K CB 1.926 34.408 32.500 -0.030 0.000 1.077 19 K HN 0.367 nan 8.250 nan 0.000 0.440 20 R N 0.223 120.696 120.500 -0.045 0.000 2.621 20 R HA 0.614 4.955 4.340 0.001 0.000 0.292 20 R C -1.457 174.800 176.300 -0.071 0.000 0.969 20 R CA -0.480 55.574 56.100 -0.078 0.000 0.887 20 R CB 1.660 31.902 30.300 -0.095 0.000 1.180 20 R HN 0.729 nan 8.270 nan 0.000 0.450 21 A N 4.221 126.989 122.820 -0.085 0.000 2.355 21 A HA 0.536 4.857 4.320 0.001 0.000 0.317 21 A C -1.655 175.895 177.584 -0.057 0.000 1.094 21 A CA -0.589 51.405 52.037 -0.072 0.000 0.764 21 A CB 0.926 19.873 19.000 -0.087 0.000 1.230 21 A HN 0.696 nan 8.150 nan 0.000 0.448 22 F N 2.802 122.618 119.950 -0.224 0.000 2.402 22 F HA 0.665 5.193 4.527 0.001 0.000 0.355 22 F C -0.887 174.791 175.800 -0.203 0.000 1.123 22 F CA -0.714 57.133 58.000 -0.254 0.000 1.021 22 F CB 0.957 39.672 39.000 -0.474 0.000 1.160 22 F HN 0.378 nan 8.300 nan 0.000 0.451 23 I N 6.614 126.816 120.570 -0.614 0.000 2.306 23 I HA 0.402 4.573 4.170 0.001 0.000 0.288 23 I C -0.016 175.799 176.117 -0.504 0.000 1.036 23 I CA -0.235 60.820 61.300 -0.408 0.000 1.221 23 I CB 1.288 39.127 38.000 -0.268 0.000 1.385 23 I HN 0.692 nan 8.210 nan 0.000 0.472 24 A N 4.899 127.556 122.820 -0.272 0.000 2.276 24 A HA 0.681 5.002 4.320 0.001 0.000 0.300 24 A C 0.919 178.403 177.584 -0.166 0.000 1.235 24 A CA 0.288 52.232 52.037 -0.155 0.000 0.867 24 A CB 0.078 19.122 19.000 0.073 0.000 1.137 24 A HN 1.159 nan 8.150 nan 0.000 0.527 25 G N 1.851 110.556 108.800 -0.158 0.000 2.186 25 G HA2 -0.108 3.853 3.960 0.001 0.000 0.130 25 G HA3 -0.108 3.853 3.960 0.001 0.000 0.130 25 G C -0.316 174.495 174.900 -0.149 0.000 1.031 25 G CA -0.184 44.822 45.100 -0.157 0.000 0.697 25 G HN 0.707 nan 8.290 nan 0.000 0.494 26 I N 0.653 121.102 120.570 -0.203 0.000 2.339 26 I HA 0.589 4.760 4.170 0.001 0.000 0.290 26 I C 0.952 176.783 176.117 -0.475 0.000 0.994 26 I CA -0.037 61.109 61.300 -0.257 0.000 1.191 26 I CB 1.794 39.651 38.000 -0.238 0.000 1.343 26 I HN 0.208 nan 8.210 nan 0.000 0.458 27 A N 4.499 127.102 122.820 -0.363 0.000 2.548 27 A HA 0.331 4.651 4.320 0.001 0.000 0.236 27 A C -0.194 177.332 177.584 -0.097 0.000 1.246 27 A CA 0.098 51.944 52.037 -0.319 0.000 0.993 27 A CB 0.091 19.064 19.000 -0.044 0.000 1.209 27 A HN 0.794 nan 8.150 nan 0.000 0.570 28 D N -2.230 118.079 120.400 -0.153 0.000 2.792 28 D HA 0.228 4.869 4.640 0.001 0.000 0.335 28 D C -0.893 175.062 176.300 -0.575 0.000 1.353 28 D CA 0.205 54.076 54.000 -0.214 0.000 0.839 28 D CB -0.151 40.610 40.800 -0.065 0.000 1.396 28 D HN -0.115 nan 8.370 nan 0.000 0.479 29 D N -1.293 118.471 120.400 -1.060 0.000 2.342 29 D HA 0.071 4.712 4.640 0.001 0.000 0.221 29 D C -0.070 175.828 176.300 -0.669 0.000 1.101 29 D CA -0.142 52.950 54.000 -1.513 0.000 0.837 29 D CB -0.405 39.177 40.800 -2.030 0.000 0.938 29 D HN 0.286 nan 8.370 nan 0.000 0.508 30 N N 0.308 118.803 118.700 -0.342 0.000 2.280 30 N HA 0.125 4.866 4.740 0.001 0.000 0.192 30 N C 0.970 176.388 175.510 -0.152 0.000 1.109 30 N CA 0.204 53.136 53.050 -0.197 0.000 0.855 30 N CB 1.187 39.588 38.487 -0.144 0.000 0.974 30 N HN 0.278 nan 8.380 nan 0.000 0.482 31 G N -0.799 107.935 108.800 -0.109 0.000 2.642 31 G HA2 0.271 4.232 3.960 0.001 0.000 0.291 31 G HA3 0.271 4.232 3.960 0.001 0.000 0.291 31 G C 0.078 174.940 174.900 -0.063 0.000 1.345 31 G CA -0.305 44.718 45.100 -0.129 0.000 1.043 31 G HN -0.034 nan 8.290 nan 0.000 0.528 32 Y N 0.496 120.815 120.300 0.031 0.000 2.314 32 Y HA 0.045 4.595 4.550 0.001 0.000 0.293 32 Y C 2.863 178.782 175.900 0.032 0.000 1.129 32 Y CA 1.038 59.159 58.100 0.035 0.000 1.201 32 Y CB -0.492 37.978 38.460 0.018 0.000 0.999 32 Y HN 0.501 nan 8.280 nan 0.000 0.541 33 G N -0.186 108.712 108.800 0.164 0.000 2.446 33 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 33 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 33 G C 1.680 176.620 174.900 0.066 0.000 1.168 33 G CA 0.758 45.899 45.100 0.068 0.000 0.771 33 G HN 0.554 nan 8.290 nan 0.000 0.551 34 W N 1.759 123.018 121.300 -0.068 0.000 2.335 34 W HA -0.086 4.575 4.660 0.001 0.000 0.311 34 W C 2.580 179.083 176.519 -0.027 0.000 1.213 34 W CA 2.024 59.325 57.345 -0.073 0.000 1.274 34 W CB -0.363 29.029 29.460 -0.112 0.000 1.148 34 W HN 0.327 nan 8.180 nan 0.000 0.498 35 A N 0.215 123.146 122.820 0.185 0.000 1.933 35 A HA -0.163 4.158 4.320 0.001 0.000 0.218 35 A C 2.100 179.694 177.584 0.016 0.000 1.175 35 A CA 2.181 54.290 52.037 0.119 0.000 0.628 35 A CB -1.096 18.028 19.000 0.208 0.000 0.814 35 A HN 0.128 nan 8.150 nan 0.000 0.444 36 V N -0.170 119.754 119.914 0.017 0.000 2.358 36 V HA -0.228 3.893 4.120 0.001 0.000 0.246 36 V C 3.050 179.085 176.094 -0.098 0.000 1.047 36 V CA 1.836 64.120 62.300 -0.027 0.000 1.035 36 V CB -1.251 30.560 31.823 -0.021 0.000 0.658 36 V HN 0.612 nan 8.190 nan 0.000 0.452 37 A N -0.303 122.413 122.820 -0.174 0.000 1.908 37 A HA -0.259 4.062 4.320 0.001 0.000 0.218 37 A C 2.315 179.734 177.584 -0.275 0.000 1.181 37 A CA 2.068 53.951 52.037 -0.257 0.000 0.627 37 A CB -0.470 18.302 19.000 -0.380 0.000 0.818 37 A HN 0.520 nan 8.150 nan 0.000 0.445 38 K N -0.271 119.931 120.400 -0.330 0.000 2.063 38 K HA -0.107 4.214 4.320 0.001 0.000 0.208 38 K C 2.431 178.960 176.600 -0.118 0.000 1.048 38 K CA 1.574 57.715 56.287 -0.242 0.000 0.928 38 K CB -0.231 32.158 32.500 -0.184 0.000 0.713 38 K HN 0.444 nan 8.250 nan 0.000 0.442 39 S N 1.390 117.042 115.700 -0.080 0.000 2.356 39 S HA -0.076 4.395 4.470 0.001 0.000 0.223 39 S C 1.928 176.502 174.600 -0.044 0.000 1.032 39 S CA 1.054 59.231 58.200 -0.038 0.000 1.005 39 S CB -0.198 62.996 63.200 -0.010 0.000 0.867 39 S HN 0.197 nan 8.310 nan 0.000 0.449 40 L N 1.007 122.190 121.223 -0.066 0.000 2.093 40 L HA -0.078 4.263 4.340 0.001 0.000 0.208 40 L C 2.734 179.564 176.870 -0.066 0.000 1.085 40 L CA 1.107 55.910 54.840 -0.063 0.000 0.755 40 L CB -0.712 41.300 42.059 -0.079 0.000 0.904 40 L HN 0.303 nan 8.230 nan 0.000 0.435 41 A N 0.247 123.013 122.820 -0.090 0.000 1.930 41 A HA -0.071 4.250 4.320 0.001 0.000 0.217 41 A C 2.556 180.110 177.584 -0.050 0.000 1.175 41 A CA 1.495 53.484 52.037 -0.080 0.000 0.627 41 A CB -0.552 18.380 19.000 -0.112 0.000 0.815 41 A HN 0.372 nan 8.150 nan 0.000 0.443 42 A N -0.169 122.625 122.820 -0.043 0.000 1.969 42 A HA 0.222 4.543 4.320 0.001 0.000 0.218 42 A C 2.318 179.894 177.584 -0.013 0.000 1.169 42 A CA 1.718 53.743 52.037 -0.021 0.000 0.635 42 A CB -0.769 18.224 19.000 -0.012 0.000 0.810 42 A HN 1.049 nan 8.150 nan 0.000 0.445 43 A N -1.985 120.826 122.820 -0.015 0.000 2.209 43 A HA 0.386 4.706 4.320 0.001 0.000 0.212 43 A C 1.768 179.345 177.584 -0.012 0.000 1.158 43 A CA 1.387 53.419 52.037 -0.008 0.000 0.742 43 A CB -0.761 18.236 19.000 -0.006 0.000 0.790 43 A HN 1.837 nan 8.150 nan 0.000 0.472 44 G N -2.606 106.182 108.800 -0.019 0.000 2.184 44 G HA2 0.168 4.129 3.960 0.001 0.000 0.206 44 G HA3 0.168 4.129 3.960 0.001 0.000 0.206 44 G C 0.385 175.269 174.900 -0.026 0.000 0.995 44 G CA 0.127 45.216 45.100 -0.018 0.000 0.651 44 G HN 1.467 nan 8.290 nan 0.000 0.511 45 A N 0.019 122.816 122.820 -0.038 0.000 2.351 45 A HA 0.649 4.970 4.320 0.001 0.000 0.257 45 A C 0.405 177.954 177.584 -0.057 0.000 1.087 45 A CA 0.463 52.472 52.037 -0.048 0.000 0.798 45 A CB 0.480 19.445 19.000 -0.058 0.000 1.033 45 A HN 0.557 nan 8.150 nan 0.000 0.488 46 E N 1.098 121.259 120.200 -0.066 0.000 2.229 46 E HA 0.359 4.709 4.350 0.001 0.000 0.283 46 E C -0.922 175.610 176.600 -0.114 0.000 1.030 46 E CA -0.486 55.865 56.400 -0.081 0.000 0.836 46 E CB 0.411 30.055 29.700 -0.093 0.000 1.068 46 E HN 0.446 nan 8.360 nan 0.000 0.401 47 I N 6.394 126.901 120.570 -0.105 0.000 2.321 47 I HA 0.256 4.427 4.170 0.001 0.000 0.291 47 I C -0.172 175.887 176.117 -0.095 0.000 0.998 47 I CA -0.507 60.723 61.300 -0.116 0.000 1.227 47 I CB 0.626 38.552 38.000 -0.123 0.000 1.368 47 I HN 0.516 nan 8.210 nan 0.000 0.466 48 L N 6.628 127.788 121.223 -0.104 0.000 2.329 48 L HA 0.684 5.025 4.340 0.001 0.000 0.279 48 L C -0.368 176.377 176.870 -0.208 0.000 1.014 48 L CA -0.903 53.939 54.840 0.003 0.000 0.814 48 L CB 2.282 44.445 42.059 0.172 0.000 1.257 48 L HN 0.185 nan 8.230 nan 0.000 0.424 49 V N 0.975 120.833 119.914 -0.092 0.000 2.680 49 V HA 0.634 4.755 4.120 0.001 0.000 0.309 49 V C 0.282 176.251 176.094 -0.208 0.000 1.052 49 V CA -0.535 61.603 62.300 -0.270 0.000 0.908 49 V CB 2.066 33.856 31.823 -0.056 0.000 1.001 49 V HN 0.876 nan 8.190 nan 0.000 0.431 50 G N 1.686 110.230 108.800 -0.427 0.000 2.415 50 G HA2 0.561 4.522 3.960 0.001 0.000 0.317 50 G HA3 0.561 4.522 3.960 0.001 0.000 0.317 50 G C -0.380 174.517 174.900 -0.005 0.000 1.152 50 G CA -0.209 44.863 45.100 -0.047 0.000 0.956 50 G HN 0.585 nan 8.290 nan 0.000 0.458 51 T N 2.610 117.220 114.554 0.093 0.000 2.797 51 T HA 0.229 4.580 4.350 0.001 0.000 0.279 51 T C -0.645 174.159 174.700 0.173 0.000 0.991 51 T CA -0.393 61.730 62.100 0.037 0.000 0.979 51 T CB 1.278 70.131 68.868 -0.025 0.000 0.943 51 T HN 0.508 nan 8.240 nan 0.000 0.444 52 W N 5.185 126.452 121.300 -0.055 0.000 2.322 52 W HA 0.151 4.812 4.660 0.001 0.000 0.328 52 W C 1.022 177.473 176.519 -0.113 0.000 1.395 52 W CA -0.810 56.507 57.345 -0.047 0.000 1.267 52 W CB -0.361 29.069 29.460 -0.050 0.000 1.259 52 W HN 0.524 nan 8.180 nan 0.000 0.560 53 V N 8.315 128.044 119.914 -0.308 0.000 2.236 53 V HA -0.321 3.800 4.120 0.001 0.000 0.255 53 V C -0.474 175.160 176.094 -0.767 0.000 1.068 53 V CA 2.570 64.466 62.300 -0.674 0.000 1.044 53 V CB -2.075 29.012 31.823 -1.227 0.000 0.653 53 V HN 0.492 nan 8.190 nan 0.000 0.448 54 P HA -0.069 nan 4.420 nan 0.000 0.223 54 P C 1.116 178.152 177.300 -0.440 0.000 1.144 54 P CA 1.752 64.381 63.100 -0.785 0.000 0.783 54 P CB -0.099 30.987 31.700 -1.024 0.000 0.771 55 A N -1.613 121.013 122.820 -0.323 0.000 2.252 55 A HA 0.092 4.412 4.320 0.001 0.000 0.213 55 A C 1.802 179.401 177.584 0.025 0.000 1.188 55 A CA -0.005 51.991 52.037 -0.069 0.000 0.863 55 A CB -1.113 17.927 19.000 0.068 0.000 0.893 55 A HN 0.077 nan 8.150 nan 0.000 0.495 56 L N 0.886 122.093 121.223 -0.027 0.000 2.021 56 L HA -0.263 4.078 4.340 0.001 0.000 0.215 56 L C 1.965 178.903 176.870 0.113 0.000 1.074 56 L CA 2.313 57.197 54.840 0.073 0.000 0.760 56 L CB -0.646 41.413 42.059 -0.001 0.000 0.889 56 L HN 0.408 nan 8.230 nan 0.000 0.433 57 N N -0.422 118.293 118.700 0.025 0.000 2.058 57 N HA -0.212 4.529 4.740 0.001 0.000 0.191 57 N C 1.912 177.450 175.510 0.046 0.000 1.037 57 N CA 1.899 54.964 53.050 0.025 0.000 0.848 57 N CB -0.486 37.991 38.487 -0.018 0.000 1.021 57 N HN 0.404 nan 8.380 nan 0.000 0.422 58 I N 0.795 121.400 120.570 0.058 0.000 2.361 58 I HA -0.184 3.987 4.170 0.001 0.000 0.251 58 I C 1.997 178.191 176.117 0.128 0.000 1.133 58 I CA 0.789 62.126 61.300 0.062 0.000 1.413 58 I CB -0.421 37.622 38.000 0.071 0.000 1.073 58 I HN -0.021 nan 8.210 nan 0.000 0.424 59 F N 1.667 121.673 119.950 0.092 0.000 2.051 59 F HA -0.197 4.331 4.527 0.001 0.000 0.296 59 F C 2.431 178.346 175.800 0.193 0.000 1.122 59 F CA 2.136 60.258 58.000 0.203 0.000 1.201 59 F CB -0.663 38.444 39.000 0.179 0.000 0.978 59 F HN 0.131 nan 8.300 nan 0.000 0.472 60 E N -0.625 119.580 120.200 0.008 0.000 2.118 60 E HA -0.206 4.145 4.350 0.001 0.000 0.195 60 E C 2.141 178.652 176.600 -0.147 0.000 0.992 60 E CA 1.840 58.174 56.400 -0.110 0.000 0.804 60 E CB -0.394 29.326 29.700 0.034 0.000 0.741 60 E HN 0.417 nan 8.360 nan 0.000 0.458 61 T N 0.497 114.989 114.554 -0.103 0.000 2.777 61 T HA -0.099 4.252 4.350 0.001 0.000 0.266 61 T C 2.133 176.706 174.700 -0.211 0.000 1.040 61 T CA 1.355 63.382 62.100 -0.122 0.000 1.141 61 T CB -0.091 68.726 68.868 -0.085 0.000 0.868 61 T HN 0.079 nan 8.240 nan 0.000 0.444 62 S N 1.496 117.016 115.700 -0.299 0.000 2.368 62 S HA -0.017 4.454 4.470 0.001 0.000 0.224 62 S C 1.911 176.098 174.600 -0.690 0.000 1.029 62 S CA 0.526 58.392 58.200 -0.557 0.000 0.988 62 S CB -0.496 62.234 63.200 -0.783 0.000 0.838 62 S HN 0.208 nan 8.310 nan 0.000 0.462 63 L N 2.314 123.214 121.223 -0.539 0.000 2.012 63 L HA -0.025 4.315 4.340 0.001 0.000 0.210 63 L C 2.410 179.165 176.870 -0.191 0.000 1.073 63 L CA 1.776 56.448 54.840 -0.279 0.000 0.748 63 L CB -0.665 41.228 42.059 -0.277 0.000 0.891 63 L HN 0.172 nan 8.230 nan 0.000 0.431 64 R N -0.648 119.746 120.500 -0.177 0.000 2.081 64 R HA -0.138 4.202 4.340 0.001 0.000 0.235 64 R C 2.233 178.465 176.300 -0.113 0.000 1.131 64 R CA 1.483 57.516 56.100 -0.112 0.000 0.960 64 R CB -0.177 30.069 30.300 -0.089 0.000 0.856 64 R HN 0.327 nan 8.270 nan 0.000 0.436 65 R N -0.746 119.660 120.500 -0.156 0.000 2.339 65 R HA 0.028 4.369 4.340 0.001 0.000 0.199 65 R C 0.806 177.022 176.300 -0.139 0.000 1.018 65 R CA 0.621 56.638 56.100 -0.139 0.000 1.036 65 R CB 0.209 30.414 30.300 -0.158 0.000 0.899 65 R HN 0.572 nan 8.270 nan 0.000 0.473 66 G N 1.351 110.061 108.800 -0.151 0.000 2.147 66 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 66 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 66 G C 0.663 175.464 174.900 -0.164 0.000 1.005 66 G CA 0.446 45.481 45.100 -0.108 0.000 0.713 66 G HN 0.338 nan 8.290 nan 0.000 0.515 67 K N -1.003 119.195 120.400 -0.337 0.000 2.209 67 K HA 0.051 4.372 4.320 0.001 0.000 0.204 67 K C 1.273 177.669 176.600 -0.340 0.000 1.048 67 K CA 1.297 57.332 56.287 -0.420 0.000 0.940 67 K CB -0.128 32.025 32.500 -0.578 0.000 0.729 67 K HN 0.446 nan 8.250 nan 0.000 0.451 68 F N 0.879 120.780 119.950 -0.082 0.000 2.641 68 F HA 0.105 4.633 4.527 0.001 0.000 0.302 68 F C 1.057 176.875 175.800 0.030 0.000 1.098 68 F CA -0.443 57.503 58.000 -0.090 0.000 1.318 68 F CB -0.057 38.853 39.000 -0.151 0.000 1.035 68 F HN -0.112 nan 8.300 nan 0.000 0.551 69 D N 0.220 120.713 120.400 0.157 0.000 2.133 69 D HA -0.183 4.458 4.640 0.001 0.000 0.195 69 D C 2.112 178.498 176.300 0.144 0.000 0.997 69 D CA 1.260 55.346 54.000 0.144 0.000 0.840 69 D CB -0.078 40.765 40.800 0.071 0.000 0.947 69 D HN 0.229 nan 8.370 nan 0.000 0.452 70 Q N 0.087 119.954 119.800 0.111 0.000 2.170 70 Q HA -0.019 4.322 4.340 0.001 0.000 0.203 70 Q C 2.135 178.219 176.000 0.139 0.000 0.976 70 Q CA 0.698 56.559 55.803 0.097 0.000 0.858 70 Q CB -0.209 28.566 28.738 0.061 0.000 0.907 70 Q HN 0.191 nan 8.270 nan 0.000 0.433 71 S N 0.448 116.256 115.700 0.181 0.000 2.515 71 S HA -0.001 4.470 4.470 0.001 0.000 0.231 71 S C 1.534 176.429 174.600 0.492 0.000 0.987 71 S CA 0.462 58.822 58.200 0.267 0.000 0.936 71 S CB 0.041 63.271 63.200 0.050 0.000 0.766 71 S HN 0.308 nan 8.310 nan 0.000 0.528 72 R N 0.785 121.525 120.500 0.400 0.000 2.300 72 R HA 0.154 4.495 4.340 0.001 0.000 0.199 72 R C -0.161 176.235 176.300 0.161 0.000 0.920 72 R CA -0.007 56.281 56.100 0.312 0.000 1.046 72 R CB 0.122 30.589 30.300 0.278 0.000 0.984 72 R HN 0.159 nan 8.270 nan 0.000 0.493 73 V N 2.959 122.961 119.914 0.146 0.000 2.485 73 V HA 0.027 4.148 4.120 0.001 0.000 0.287 73 V C 0.573 176.710 176.094 0.072 0.000 1.022 73 V CA 0.355 62.710 62.300 0.092 0.000 1.067 73 V CB 0.315 32.185 31.823 0.079 0.000 0.967 73 V HN 0.172 nan 8.190 nan 0.000 0.479 74 L N 6.824 128.075 121.223 0.046 0.000 2.416 74 L HA 0.328 4.668 4.340 0.001 0.000 0.262 74 L C -1.159 175.729 176.870 0.030 0.000 1.093 74 L CA -1.717 53.140 54.840 0.029 0.000 0.801 74 L CB 0.880 42.947 42.059 0.013 0.000 1.191 74 L HN 0.371 nan 8.230 nan 0.000 0.459 75 P HA -0.220 nan 4.420 nan 0.000 0.216 75 P C 1.073 178.385 177.300 0.021 0.000 1.153 75 P CA 1.139 64.253 63.100 0.024 0.000 0.858 75 P CB 0.121 31.833 31.700 0.020 0.000 0.789 76 D N -1.154 119.256 120.400 0.017 0.000 2.220 76 D HA -0.200 4.441 4.640 0.001 0.000 0.198 76 D C 1.651 177.962 176.300 0.018 0.000 1.001 76 D CA 2.072 56.082 54.000 0.016 0.000 0.875 76 D CB -0.551 40.257 40.800 0.013 0.000 0.921 76 D HN 0.259 nan 8.370 nan 0.000 0.454 77 G N -0.494 108.319 108.800 0.023 0.000 2.279 77 G HA2 -0.278 3.683 3.960 0.001 0.000 0.223 77 G HA3 -0.278 3.683 3.960 0.001 0.000 0.223 77 G C 0.491 175.407 174.900 0.028 0.000 1.015 77 G CA 0.764 45.879 45.100 0.025 0.000 0.621 77 G HN 0.735 nan 8.290 nan 0.000 0.506 78 S N 0.846 116.561 115.700 0.024 0.000 2.608 78 S HA 0.721 5.192 4.470 0.001 0.000 0.261 78 S C 0.424 175.043 174.600 0.032 0.000 1.314 78 S CA -0.512 57.703 58.200 0.025 0.000 0.992 78 S CB 1.286 64.498 63.200 0.019 0.000 0.935 78 S HN 0.719 nan 8.310 nan 0.000 0.564 79 L N 1.355 122.599 121.223 0.035 0.000 2.325 79 L HA 0.424 4.764 4.340 0.001 0.000 0.279 79 L C 0.451 177.339 176.870 0.030 0.000 1.054 79 L CA -0.733 54.136 54.840 0.048 0.000 0.804 79 L CB 1.382 43.479 42.059 0.062 0.000 1.200 79 L HN 0.775 nan 8.230 nan 0.000 0.436 80 M N 2.545 122.158 119.600 0.022 0.000 2.239 80 M HA 0.214 4.695 4.480 0.001 0.000 0.348 80 M C 0.087 176.378 176.300 -0.014 0.000 1.239 80 M CA 0.206 55.488 55.300 -0.030 0.000 1.114 80 M CB 0.735 33.265 32.600 -0.116 0.000 1.641 80 M HN 0.761 nan 8.290 nan 0.000 0.453 81 E N 5.959 126.145 120.200 -0.024 0.000 2.166 81 E HA 0.525 4.876 4.350 0.001 0.000 0.275 81 E C -1.201 175.390 176.600 -0.015 0.000 0.941 81 E CA -0.641 55.759 56.400 0.000 0.000 0.784 81 E CB 1.216 30.924 29.700 0.014 0.000 1.115 81 E HN 0.830 nan 8.360 nan 0.000 0.399 82 I N 3.064 123.643 120.570 0.015 0.000 2.306 82 I HA 0.207 4.378 4.170 0.001 0.000 0.288 82 I C 1.398 177.549 176.117 0.056 0.000 1.036 82 I CA -0.432 60.883 61.300 0.025 0.000 1.221 82 I CB 1.684 39.735 38.000 0.084 0.000 1.385 82 I HN 0.651 nan 8.210 nan 0.000 0.472 83 K N 5.266 125.694 120.400 0.047 0.000 2.097 83 K HA -0.042 4.279 4.320 0.001 0.000 0.206 83 K C 0.280 176.976 176.600 0.160 0.000 1.049 83 K CA 1.566 57.911 56.287 0.096 0.000 0.933 83 K CB 0.168 32.702 32.500 0.056 0.000 0.717 83 K HN 0.533 nan 8.250 nan 0.000 0.442 84 K N -0.965 119.531 120.400 0.160 0.000 2.583 84 K HA 0.232 4.553 4.320 0.001 0.000 0.260 84 K C -1.868 174.812 176.600 0.132 0.000 0.931 84 K CA -0.642 55.726 56.287 0.134 0.000 0.849 84 K CB 1.713 34.318 32.500 0.175 0.000 1.347 84 K HN -0.182 nan 8.250 nan 0.000 0.425 85 V N 4.453 124.408 119.914 0.069 0.000 2.394 85 V HA 0.433 4.554 4.120 0.001 0.000 0.282 85 V C -1.123 175.017 176.094 0.077 0.000 1.031 85 V CA -0.457 61.944 62.300 0.168 0.000 0.881 85 V CB 0.838 32.819 31.823 0.263 0.000 0.982 85 V HN 0.593 nan 8.190 nan 0.000 0.451 86 Y N 6.276 126.717 120.300 0.236 0.000 2.352 86 Y HA 0.488 5.039 4.550 0.001 0.000 0.339 86 Y C -2.040 174.021 175.900 0.269 0.000 0.992 86 Y CA -2.813 55.462 58.100 0.292 0.000 1.100 86 Y CB 1.894 40.618 38.460 0.441 0.000 1.192 86 Y HN 0.445 nan 8.280 nan 0.000 0.458 87 P HA 0.261 nan 4.420 nan 0.000 0.275 87 P C -1.109 176.451 177.300 0.434 0.000 1.228 87 P CA -0.136 63.155 63.100 0.318 0.000 0.786 87 P CB 1.790 33.660 31.700 0.283 0.000 0.927 88 L N 1.566 123.023 121.223 0.390 0.000 2.591 88 L HA 0.576 4.917 4.340 0.001 0.000 0.257 88 L C -1.991 175.177 176.870 0.497 0.000 0.935 88 L CA -0.284 54.840 54.840 0.474 0.000 0.873 88 L CB 2.443 44.761 42.059 0.432 0.000 1.397 88 L HN 0.211 nan 8.230 nan 0.000 0.414 89 D N 3.295 124.055 120.400 0.600 0.000 2.358 89 D HA 0.494 5.135 4.640 0.001 0.000 0.253 89 D C 0.256 176.841 176.300 0.476 0.000 1.288 89 D CA 0.213 54.600 54.000 0.644 0.000 0.950 89 D CB 2.091 43.390 40.800 0.832 0.000 1.197 89 D HN 0.795 nan 8.370 nan 0.000 0.550 90 A N 2.907 125.886 122.820 0.266 0.000 2.255 90 A HA 0.001 4.322 4.320 0.001 0.000 0.206 90 A C 1.719 179.358 177.584 0.091 0.000 1.193 90 A CA 0.579 52.721 52.037 0.175 0.000 0.794 90 A CB 0.009 19.089 19.000 0.134 0.000 0.794 90 A HN 0.421 nan 8.150 nan 0.000 0.481 91 V N -1.555 118.335 119.914 -0.040 0.000 3.506 91 V HA 0.286 4.407 4.120 0.001 0.000 0.263 91 V C -0.307 175.548 176.094 -0.399 0.000 1.203 91 V CA 0.348 62.480 62.300 -0.279 0.000 1.133 91 V CB -0.470 31.060 31.823 -0.488 0.000 0.802 91 V HN 0.319 nan 8.190 nan 0.000 0.459 92 F N 0.915 121.011 119.950 0.244 0.000 2.426 92 F HA 0.525 5.054 4.527 0.002 0.000 0.348 92 F C 1.042 176.930 175.800 0.146 0.000 1.124 92 F CA -1.110 57.016 58.000 0.210 0.000 1.008 92 F CB 1.317 40.493 39.000 0.292 0.000 1.139 92 F HN -0.025 nan 8.300 nan 0.000 0.452 93 D N 1.273 121.829 120.400 0.259 0.000 2.137 93 D HA -0.042 4.599 4.640 0.001 0.000 0.202 93 D C 0.127 176.439 176.300 0.020 0.000 0.970 93 D CA 1.085 55.152 54.000 0.112 0.000 0.837 93 D CB 0.201 41.112 40.800 0.185 0.000 0.981 93 D HN 0.617 nan 8.370 nan 0.000 0.475 94 N N -0.616 118.130 118.700 0.077 0.000 2.416 94 N HA 0.178 4.918 4.740 0.001 0.000 0.276 94 N C -2.709 172.789 175.510 -0.020 0.000 1.261 94 N CA -1.444 51.608 53.050 0.003 0.000 0.790 94 N CB 2.550 41.046 38.487 0.015 0.000 1.554 94 N HN -0.380 nan 8.380 nan 0.000 0.481 95 P HA -0.261 nan 4.420 nan 0.000 0.216 95 P C 1.253 178.492 177.300 -0.101 0.000 1.154 95 P CA 1.695 64.699 63.100 -0.160 0.000 0.865 95 P CB 0.046 31.645 31.700 -0.168 0.000 0.789 96 E N -0.614 119.557 120.200 -0.050 0.000 2.463 96 E HA -0.190 4.161 4.350 0.001 0.000 0.201 96 E C 0.684 177.286 176.600 0.003 0.000 1.045 96 E CA 1.122 57.507 56.400 -0.026 0.000 0.872 96 E CB -0.904 28.790 29.700 -0.011 0.000 0.797 96 E HN 0.273 nan 8.360 nan 0.000 0.538 97 D N 1.039 121.459 120.400 0.034 0.000 2.323 97 D HA 0.031 4.672 4.640 0.001 0.000 0.209 97 D C 0.362 176.722 176.300 0.100 0.000 0.973 97 D CA 0.239 54.308 54.000 0.115 0.000 0.874 97 D CB 0.391 41.327 40.800 0.228 0.000 0.930 97 D HN 0.027 nan 8.370 nan 0.000 0.521 98 V N 2.793 122.655 119.914 -0.087 0.000 2.530 98 V HA 0.205 4.326 4.120 0.001 0.000 0.282 98 V C -2.020 173.986 176.094 -0.147 0.000 1.048 98 V CA -1.409 60.707 62.300 -0.307 0.000 0.997 98 V CB 0.804 32.378 31.823 -0.416 0.000 0.987 98 V HN -0.047 nan 8.190 nan 0.000 0.477 99 P HA 0.395 nan 4.420 nan 0.000 0.279 99 P C 0.795 178.053 177.300 -0.070 0.000 1.239 99 P CA -0.114 62.958 63.100 -0.047 0.000 0.789 99 P CB 0.793 32.493 31.700 0.000 0.000 0.933 100 E N 1.404 121.581 120.200 -0.038 0.000 2.209 100 E HA -0.208 4.143 4.350 0.001 0.000 0.196 100 E C 1.757 178.340 176.600 -0.028 0.000 0.993 100 E CA 2.209 58.592 56.400 -0.027 0.000 0.819 100 E CB -1.858 27.834 29.700 -0.013 0.000 0.745 100 E HN 0.672 nan 8.360 nan 0.000 0.477 101 D N 0.014 120.396 120.400 -0.029 0.000 2.116 101 D HA -0.097 4.544 4.640 0.001 0.000 0.193 101 D C 2.272 178.536 176.300 -0.061 0.000 0.998 101 D CA 2.211 56.195 54.000 -0.027 0.000 0.836 101 D CB -0.692 40.100 40.800 -0.013 0.000 0.951 101 D HN 0.369 nan 8.370 nan 0.000 0.449 102 V N 0.778 120.620 119.914 -0.120 0.000 2.346 102 V HA 0.053 4.174 4.120 0.001 0.000 0.244 102 V C 3.293 179.264 176.094 -0.205 0.000 1.037 102 V CA 2.390 64.526 62.300 -0.273 0.000 1.029 102 V CB -0.649 30.908 31.823 -0.444 0.000 0.663 102 V HN 0.781 nan 8.190 nan 0.000 0.454 103 K N 0.568 120.923 120.400 -0.075 0.000 2.089 103 K HA -0.192 4.129 4.320 0.001 0.000 0.210 103 K C 2.140 178.798 176.600 0.097 0.000 1.048 103 K CA 2.142 58.479 56.287 0.083 0.000 0.926 103 K CB -1.352 31.171 32.500 0.038 0.000 0.714 103 K HN 0.634 nan 8.250 nan 0.000 0.448 104 A N 1.211 124.052 122.820 0.036 0.000 2.119 104 A HA -0.018 4.303 4.320 0.001 0.000 0.217 104 A C 1.303 178.916 177.584 0.048 0.000 1.153 104 A CA 0.451 52.512 52.037 0.040 0.000 0.692 104 A CB -0.486 18.525 19.000 0.018 0.000 0.799 104 A HN 0.674 nan 8.150 nan 0.000 0.458 105 N N 0.272 119.002 118.700 0.050 0.000 2.492 105 N HA 0.080 4.821 4.740 0.001 0.000 0.262 105 N C 1.286 176.854 175.510 0.096 0.000 1.202 105 N CA 0.876 53.970 53.050 0.072 0.000 0.926 105 N CB 0.896 39.441 38.487 0.097 0.000 1.078 105 N HN 0.294 nan 8.380 nan 0.000 0.454 106 K N 3.840 124.270 120.400 0.049 0.000 2.052 106 K HA -0.299 4.022 4.320 0.001 0.000 0.215 106 K C 2.489 179.089 176.600 0.001 0.000 1.053 106 K CA 2.917 59.219 56.287 0.025 0.000 0.934 106 K CB -1.612 30.890 32.500 0.002 0.000 0.717 106 K HN 0.862 nan 8.250 nan 0.000 0.450 107 R N -0.230 120.243 120.500 -0.045 0.000 2.082 107 R HA -0.123 4.218 4.340 0.001 0.000 0.234 107 R C 2.479 178.613 176.300 -0.276 0.000 1.136 107 R CA 2.170 58.148 56.100 -0.203 0.000 0.935 107 R CB -1.693 28.398 30.300 -0.347 0.000 0.842 107 R HN 0.797 nan 8.270 nan 0.000 0.430 108 Y N 0.748 120.912 120.300 -0.226 0.000 2.333 108 Y HA 0.071 4.623 4.550 0.003 0.000 0.290 108 Y C 3.014 178.961 175.900 0.078 0.000 1.144 108 Y CA 0.877 58.824 58.100 -0.255 0.000 1.228 108 Y CB -0.476 37.804 38.460 -0.300 0.000 0.985 108 Y HN 0.460 nan 8.280 nan 0.000 0.542 109 A N 0.041 122.972 122.820 0.186 0.000 1.898 109 A HA -0.079 4.241 4.320 0.001 0.000 0.216 109 A C 2.535 180.193 177.584 0.124 0.000 1.181 109 A CA 1.577 53.708 52.037 0.157 0.000 0.620 109 A CB -1.354 17.703 19.000 0.094 0.000 0.819 109 A HN 0.434 nan 8.150 nan 0.000 0.442 110 G N -0.753 108.086 108.800 0.064 0.000 2.625 110 G HA2 0.226 4.187 3.960 0.001 0.000 0.214 110 G HA3 0.226 4.187 3.960 0.001 0.000 0.214 110 G C 0.691 175.638 174.900 0.077 0.000 1.132 110 G CA 1.190 46.317 45.100 0.045 0.000 0.782 110 G HN 0.863 nan 8.290 nan 0.000 0.538 111 S N -1.387 114.403 115.700 0.151 0.000 2.720 111 S HA 0.806 5.277 4.470 0.001 0.000 0.287 111 S C -0.565 174.273 174.600 0.396 0.000 1.168 111 S CA -0.000 58.331 58.200 0.218 0.000 0.832 111 S CB 2.113 65.419 63.200 0.177 0.000 1.166 111 S HN 0.713 nan 8.310 nan 0.000 0.493 112 S N -0.601 115.307 115.700 0.348 0.000 2.720 112 S HA 0.668 5.139 4.470 0.001 0.000 0.287 112 S C -0.597 174.051 174.600 0.081 0.000 1.168 112 S CA -0.801 57.496 58.200 0.161 0.000 0.832 112 S CB 0.541 63.769 63.200 0.046 0.000 1.166 112 S HN 0.887 nan 8.310 nan 0.000 0.493 113 N N 0.685 119.277 118.700 -0.180 0.000 2.714 113 N HA -0.110 4.631 4.740 0.001 0.000 0.250 113 N C 0.226 175.757 175.510 0.035 0.000 1.117 113 N CA 1.327 54.319 53.050 -0.097 0.000 0.719 113 N CB -1.351 37.163 38.487 0.045 0.000 1.081 113 N HN 0.916 nan 8.380 nan 0.000 0.557 114 W N -0.126 121.257 121.300 0.138 0.000 3.256 114 W HA 0.145 4.805 4.660 -0.001 0.000 0.269 114 W C 0.432 177.073 176.519 0.202 0.000 1.310 114 W CA 0.386 57.843 57.345 0.186 0.000 1.673 114 W CB -0.887 28.691 29.460 0.196 0.000 1.115 114 W HN 0.035 nan 8.180 nan 0.000 0.686 115 T N -1.804 112.814 114.554 0.107 0.000 2.849 115 T HA 0.224 4.574 4.350 0.001 0.000 0.284 115 T C 1.278 176.033 174.700 0.091 0.000 1.004 115 T CA -0.412 61.798 62.100 0.182 0.000 1.021 115 T CB 2.498 71.364 68.868 -0.003 0.000 1.013 115 T HN -0.125 nan 8.240 nan 0.000 0.527 116 V N 1.421 121.361 119.914 0.043 0.000 2.287 116 V HA -0.224 3.897 4.120 0.001 0.000 0.248 116 V C 3.033 178.900 176.094 -0.378 0.000 1.053 116 V CA 2.264 64.487 62.300 -0.129 0.000 1.027 116 V CB -1.192 30.530 31.823 -0.168 0.000 0.646 116 V HN 1.036 nan 8.190 nan 0.000 0.447 117 Q N 0.085 119.587 119.800 -0.496 0.000 2.135 117 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 117 Q C 2.199 178.063 176.000 -0.225 0.000 0.981 117 Q CA 2.282 57.841 55.803 -0.406 0.000 0.856 117 Q CB -0.100 28.508 28.738 -0.217 0.000 0.902 117 Q HN 0.773 nan 8.270 nan 0.000 0.425 118 E N 0.025 120.128 120.200 -0.162 0.000 2.072 118 E HA -0.136 4.215 4.350 0.001 0.000 0.190 118 E C 1.979 178.534 176.600 -0.074 0.000 0.982 118 E CA 0.844 57.179 56.400 -0.107 0.000 0.803 118 E CB -0.121 29.513 29.700 -0.109 0.000 0.755 118 E HN 0.480 nan 8.360 nan 0.000 0.453 119 A N 1.637 124.424 122.820 -0.055 0.000 1.902 119 A HA -0.121 4.199 4.320 0.001 0.000 0.217 119 A C 2.411 179.841 177.584 -0.258 0.000 1.181 119 A CA 1.695 53.721 52.037 -0.019 0.000 0.623 119 A CB -0.675 18.376 19.000 0.085 0.000 0.818 119 A HN 0.287 nan 8.150 nan 0.000 0.443 120 A N -0.768 121.753 122.820 -0.498 0.000 1.902 120 A HA 0.048 4.368 4.320 0.001 0.000 0.217 120 A C 2.165 179.504 177.584 -0.408 0.000 1.181 120 A CA 2.426 53.950 52.037 -0.855 0.000 0.623 120 A CB -1.068 17.320 19.000 -1.020 0.000 0.818 120 A HN 0.757 nan 8.150 nan 0.000 0.443 121 E N -1.158 118.900 120.200 -0.237 0.000 2.106 121 E HA -0.204 4.147 4.350 0.001 0.000 0.192 121 E C 2.025 178.596 176.600 -0.048 0.000 0.984 121 E CA 1.398 57.726 56.400 -0.120 0.000 0.806 121 E CB -1.468 28.181 29.700 -0.085 0.000 0.750 121 E HN 0.687 nan 8.360 nan 0.000 0.458 122 C N -0.154 119.144 119.300 -0.003 0.000 2.429 122 C HA -0.045 4.416 4.460 0.001 0.000 0.277 122 C C 2.804 177.900 174.990 0.177 0.000 1.262 122 C CA 1.049 60.145 59.018 0.130 0.000 1.733 122 C CB -0.618 27.299 27.740 0.294 0.000 2.010 122 C HN 0.574 nan 8.230 nan 0.000 0.483 123 V N 1.080 121.030 119.914 0.060 0.000 2.407 123 V HA -0.221 3.900 4.120 0.001 0.000 0.248 123 V C 2.626 178.834 176.094 0.190 0.000 1.055 123 V CA 2.132 64.530 62.300 0.163 0.000 1.049 123 V CB -0.830 30.997 31.823 0.006 0.000 0.662 123 V HN 0.533 nan 8.190 nan 0.000 0.455 124 R N 0.236 120.771 120.500 0.059 0.000 2.073 124 R HA -0.235 4.106 4.340 0.001 0.000 0.234 124 R C 2.443 178.771 176.300 0.047 0.000 1.134 124 R CA 2.343 58.471 56.100 0.046 0.000 0.952 124 R CB -0.426 29.863 30.300 -0.017 0.000 0.850 124 R HN 0.587 nan 8.270 nan 0.000 0.433 125 Q N 1.035 120.851 119.800 0.028 0.000 2.084 125 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 125 Q C 1.718 177.697 176.000 -0.035 0.000 0.978 125 Q CA 1.898 57.702 55.803 0.003 0.000 0.844 125 Q CB -0.558 28.183 28.738 0.005 0.000 0.898 125 Q HN 0.533 nan 8.270 nan 0.000 0.426 126 D N -1.562 118.812 120.400 -0.044 0.000 2.194 126 D HA 0.041 4.682 4.640 0.001 0.000 0.204 126 D C 0.810 176.737 176.300 -0.622 0.000 0.964 126 D CA 0.979 54.783 54.000 -0.326 0.000 0.846 126 D CB 0.129 40.713 40.800 -0.361 0.000 0.962 126 D HN 0.604 nan 8.370 nan 0.000 0.490 127 F N -1.858 118.157 119.950 0.108 0.000 2.876 127 F HA 0.299 4.827 4.527 0.001 0.000 0.344 127 F C 1.917 177.755 175.800 0.063 0.000 1.029 127 F CA 0.274 58.329 58.000 0.091 0.000 1.154 127 F CB 0.762 39.833 39.000 0.117 0.000 1.040 127 F HN 0.024 nan 8.300 nan 0.000 0.576 128 G N 0.871 109.785 108.800 0.191 0.000 2.458 128 G HA2 -0.275 3.685 3.960 0.001 0.000 0.237 128 G HA3 -0.275 3.685 3.960 0.001 0.000 0.237 128 G C 0.372 175.339 174.900 0.113 0.000 1.113 128 G CA 0.531 45.701 45.100 0.117 0.000 0.655 128 G HN 0.908 nan 8.290 nan 0.000 0.513 129 S N -0.611 115.177 115.700 0.146 0.000 2.588 129 S HA 0.788 5.259 4.470 0.001 0.000 0.269 129 S C -0.765 173.891 174.600 0.093 0.000 1.157 129 S CA -0.166 58.096 58.200 0.104 0.000 0.824 129 S CB 2.208 65.449 63.200 0.069 0.000 1.126 129 S HN 1.908 nan 8.310 nan 0.000 0.464 130 I N -1.770 118.836 120.570 0.061 0.000 3.095 130 I HA 0.655 4.826 4.170 0.001 0.000 0.310 130 I C -0.854 175.265 176.117 0.003 0.000 1.196 130 I CA -1.045 60.267 61.300 0.019 0.000 0.985 130 I CB 2.123 40.121 38.000 -0.003 0.000 1.250 130 I HN 0.580 nan 8.210 nan 0.000 0.446 131 D N 2.121 122.510 120.400 -0.018 0.000 2.455 131 D HA 0.376 5.017 4.640 0.001 0.000 0.228 131 D C 0.195 176.475 176.300 -0.033 0.000 1.070 131 D CA 0.969 54.956 54.000 -0.022 0.000 0.881 131 D CB 1.581 42.367 40.800 -0.024 0.000 1.087 131 D HN 0.377 nan 8.370 nan 0.000 0.498 132 I N 1.551 122.095 120.570 -0.043 0.000 2.533 132 I HA 0.246 4.417 4.170 0.001 0.000 0.290 132 I C -1.312 174.773 176.117 -0.054 0.000 1.056 132 I CA -0.959 60.314 61.300 -0.045 0.000 1.057 132 I CB 2.976 40.947 38.000 -0.048 0.000 1.240 132 I HN -0.218 nan 8.210 nan 0.000 0.423 133 L N 8.004 129.203 121.223 -0.039 0.000 2.325 133 L HA 0.642 4.983 4.340 0.001 0.000 0.281 133 L C -1.040 175.856 176.870 0.043 0.000 1.004 133 L CA -0.426 54.391 54.840 -0.039 0.000 0.823 133 L CB 1.639 43.653 42.059 -0.075 0.000 1.236 133 L HN 0.314 nan 8.230 nan 0.000 0.415 134 V N 4.921 124.858 119.914 0.038 0.000 2.448 134 V HA 0.398 4.519 4.120 0.001 0.000 0.295 134 V C -0.578 175.591 176.094 0.124 0.000 1.025 134 V CA -0.651 61.685 62.300 0.060 0.000 0.859 134 V CB 1.328 33.139 31.823 -0.019 0.000 0.988 134 V HN 0.748 nan 8.190 nan 0.000 0.431 135 H N 3.679 122.800 119.070 0.086 0.000 2.541 135 H HA 0.489 5.046 4.556 0.001 0.000 0.316 135 H C -0.604 174.742 175.328 0.029 0.000 1.043 135 H CA -0.089 56.025 56.048 0.111 0.000 1.232 135 H CB 1.852 31.785 29.762 0.284 0.000 1.406 135 H HN 0.617 nan 8.280 nan 0.000 0.469 136 S N 6.866 122.466 115.700 -0.167 0.000 2.472 136 S HA 0.307 4.778 4.470 0.001 0.000 0.191 136 S C -1.349 173.139 174.600 -0.187 0.000 1.244 136 S CA -0.677 57.470 58.200 -0.089 0.000 1.227 136 S CB -0.991 62.190 63.200 -0.032 0.000 1.381 136 S HN 0.607 nan 8.310 nan 0.000 0.394 137 L N -0.208 120.802 121.223 -0.355 0.000 2.415 137 L HA 1.140 5.481 4.340 0.001 0.000 0.256 137 L C -0.798 175.969 176.870 -0.172 0.000 1.010 137 L CA -0.860 53.803 54.840 -0.295 0.000 0.826 137 L CB 1.411 43.240 42.059 -0.383 0.000 1.405 137 L HN 0.182 nan 8.230 nan 0.000 0.410 138 A N 1.341 124.067 122.820 -0.157 0.000 2.608 138 A HA 0.861 5.182 4.320 0.001 0.000 0.292 138 A C -1.767 175.706 177.584 -0.185 0.000 1.066 138 A CA -0.410 51.566 52.037 -0.102 0.000 0.676 138 A CB 1.679 20.658 19.000 -0.034 0.000 1.277 138 A HN 0.947 nan 8.150 nan 0.000 0.413 139 N N -0.926 117.673 118.700 -0.168 0.000 2.710 139 N HA 0.592 5.332 4.740 0.001 0.000 0.257 139 N C -0.961 174.460 175.510 -0.149 0.000 1.140 139 N CA 0.543 53.475 53.050 -0.197 0.000 0.953 139 N CB 2.091 40.402 38.487 -0.293 0.000 1.664 139 N HN 1.642 nan 8.380 nan 0.000 0.497 140 G N 2.609 111.326 108.800 -0.137 0.000 2.160 140 G HA2 0.322 4.283 3.960 0.001 0.000 0.288 140 G HA3 0.322 4.283 3.960 0.001 0.000 0.288 140 G C -1.955 172.886 174.900 -0.097 0.000 1.335 140 G CA -0.878 44.147 45.100 -0.126 0.000 1.249 140 G HN 0.415 nan 8.290 nan 0.000 0.614 141 P HA -0.128 nan 4.420 nan 0.000 0.217 141 P C 0.686 177.965 177.300 -0.035 0.000 1.148 141 P CA 1.241 64.325 63.100 -0.027 0.000 0.828 141 P CB 0.599 32.298 31.700 -0.001 0.000 0.783 142 E N -0.629 119.544 120.200 -0.044 0.000 2.437 142 E HA 0.073 4.424 4.350 0.001 0.000 0.195 142 E C 1.486 178.039 176.600 -0.078 0.000 1.029 142 E CA -0.290 56.085 56.400 -0.041 0.000 0.948 142 E CB 0.020 29.715 29.700 -0.010 0.000 1.082 142 E HN -0.054 nan 8.360 nan 0.000 0.456 143 V N 1.450 121.287 119.914 -0.128 0.000 2.546 143 V HA -0.267 3.854 4.120 0.001 0.000 0.254 143 V C 2.028 178.010 176.094 -0.187 0.000 1.076 143 V CA 2.551 64.726 62.300 -0.209 0.000 1.087 143 V CB -0.243 31.409 31.823 -0.284 0.000 0.674 143 V HN 0.413 nan 8.190 nan 0.000 0.470 144 S N -1.598 114.030 115.700 -0.121 0.000 2.593 144 S HA 0.152 4.623 4.470 0.001 0.000 0.217 144 S C 0.723 175.290 174.600 -0.056 0.000 0.966 144 S CA -0.214 57.931 58.200 -0.092 0.000 0.914 144 S CB -0.113 63.053 63.200 -0.056 0.000 0.776 144 S HN 0.504 nan 8.310 nan 0.000 0.523 145 K N 2.500 122.871 120.400 -0.049 0.000 2.110 145 K HA 0.507 4.828 4.320 0.001 0.000 0.263 145 K C -2.903 173.691 176.600 -0.011 0.000 0.975 145 K CA -2.507 53.768 56.287 -0.020 0.000 0.895 145 K CB 0.776 33.272 32.500 -0.008 0.000 1.060 145 K HN 0.097 nan 8.250 nan 0.000 0.448 146 P HA 0.138 nan 4.420 nan 0.000 0.272 146 P C 1.050 178.368 177.300 0.030 0.000 1.240 146 P CA -0.300 62.810 63.100 0.018 0.000 0.791 146 P CB 0.709 32.422 31.700 0.021 0.000 0.978 147 L N 0.563 121.815 121.223 0.047 0.000 2.079 147 L HA -0.166 4.175 4.340 0.001 0.000 0.210 147 L C 2.279 179.172 176.870 0.039 0.000 1.081 147 L CA 1.424 56.305 54.840 0.069 0.000 0.752 147 L CB -0.535 41.579 42.059 0.091 0.000 0.896 147 L HN 0.364 nan 8.230 nan 0.000 0.433 148 L N -0.641 120.597 121.223 0.025 0.000 2.353 148 L HA -0.195 4.146 4.340 0.001 0.000 0.220 148 L C 1.629 178.503 176.870 0.006 0.000 1.133 148 L CA 1.085 55.931 54.840 0.010 0.000 0.798 148 L CB -0.244 41.821 42.059 0.010 0.000 0.922 148 L HN 0.333 nan 8.230 nan 0.000 0.445 149 E N -1.489 118.718 120.200 0.012 0.000 2.501 149 E HA 0.092 4.443 4.350 0.001 0.000 0.201 149 E C 0.070 176.677 176.600 0.012 0.000 1.016 149 E CA -0.160 56.245 56.400 0.008 0.000 0.920 149 E CB 0.583 30.287 29.700 0.008 0.000 1.023 149 E HN 0.203 nan 8.360 nan 0.000 0.474 150 T N 1.620 116.187 114.554 0.023 0.000 2.856 150 T HA 0.175 4.526 4.350 0.001 0.000 0.292 150 T C 0.331 175.046 174.700 0.025 0.000 0.980 150 T CA -0.473 61.651 62.100 0.040 0.000 1.091 150 T CB 1.293 70.218 68.868 0.096 0.000 0.936 150 T HN 0.097 nan 8.240 nan 0.000 0.503 151 S N 2.952 118.669 115.700 0.029 0.000 2.632 151 S HA 0.303 4.773 4.470 0.001 0.000 0.267 151 S C 1.376 175.989 174.600 0.023 0.000 1.276 151 S CA -0.910 57.298 58.200 0.013 0.000 0.998 151 S CB 1.099 64.308 63.200 0.016 0.000 0.953 151 S HN 0.772 nan 8.310 nan 0.000 0.547 152 R N 0.884 121.379 120.500 -0.008 0.000 2.081 152 R HA -0.104 4.236 4.340 0.001 0.000 0.235 152 R C 2.541 178.875 176.300 0.057 0.000 1.131 152 R CA 1.867 57.961 56.100 -0.011 0.000 0.960 152 R CB -1.079 29.202 30.300 -0.033 0.000 0.856 152 R HN 0.818 nan 8.270 nan 0.000 0.436 153 K N 0.035 120.461 120.400 0.043 0.000 2.057 153 K HA -0.031 4.290 4.320 0.001 0.000 0.207 153 K C 2.151 178.791 176.600 0.065 0.000 1.049 153 K CA 1.574 57.891 56.287 0.050 0.000 0.931 153 K CB -1.603 30.917 32.500 0.034 0.000 0.714 153 K HN 0.568 nan 8.250 nan 0.000 0.440 154 G N -0.735 108.106 108.800 0.068 0.000 2.421 154 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 154 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 154 G C 1.715 176.674 174.900 0.099 0.000 1.171 154 G CA 1.180 46.317 45.100 0.062 0.000 0.775 154 G HN 0.634 nan 8.290 nan 0.000 0.543 155 Y N 1.158 121.448 120.300 -0.017 0.000 2.145 155 Y HA 0.001 4.552 4.550 0.001 0.000 0.286 155 Y C 2.569 178.463 175.900 -0.010 0.000 1.145 155 Y CA 1.337 59.428 58.100 -0.015 0.000 1.148 155 Y CB -0.232 38.223 38.460 -0.008 0.000 0.981 155 Y HN 0.097 nan 8.280 nan 0.000 0.507 156 L N -0.421 120.950 121.223 0.247 0.000 2.201 156 L HA -0.176 4.165 4.340 0.001 0.000 0.212 156 L C 2.697 179.589 176.870 0.036 0.000 1.105 156 L CA 0.924 55.844 54.840 0.134 0.000 0.775 156 L CB -0.872 41.253 42.059 0.111 0.000 0.913 156 L HN 0.336 nan 8.230 nan 0.000 0.440 157 A N 0.159 122.994 122.820 0.025 0.000 1.930 157 A HA -0.105 4.216 4.320 0.001 0.000 0.217 157 A C 2.561 180.120 177.584 -0.043 0.000 1.175 157 A CA 1.526 53.557 52.037 -0.011 0.000 0.627 157 A CB -0.552 18.446 19.000 -0.004 0.000 0.815 157 A HN 0.371 nan 8.150 nan 0.000 0.443 158 A N 0.040 122.820 122.820 -0.067 0.000 1.902 158 A HA -0.046 4.275 4.320 0.001 0.000 0.217 158 A C 1.975 179.502 177.584 -0.095 0.000 1.181 158 A CA 1.611 53.583 52.037 -0.108 0.000 0.623 158 A CB -0.452 18.451 19.000 -0.162 0.000 0.818 158 A HN 0.399 nan 8.150 nan 0.000 0.443 159 I N -0.268 120.238 120.570 -0.107 0.000 2.252 159 I HA -0.140 4.031 4.170 0.001 0.000 0.245 159 I C 2.717 178.850 176.117 0.026 0.000 1.102 159 I CA 1.827 63.091 61.300 -0.060 0.000 1.385 159 I CB -1.488 36.478 38.000 -0.056 0.000 1.064 159 I HN 0.401 nan 8.210 nan 0.000 0.414 160 S N 0.715 116.427 115.700 0.019 0.000 2.368 160 S HA -0.100 4.371 4.470 0.001 0.000 0.225 160 S C 2.141 176.783 174.600 0.070 0.000 1.030 160 S CA 1.544 59.778 58.200 0.056 0.000 0.999 160 S CB -0.073 63.123 63.200 -0.007 0.000 0.844 160 S HN 0.470 nan 8.310 nan 0.000 0.459 161 A N 0.041 122.862 122.820 0.002 0.000 1.975 161 A HA 0.174 4.495 4.320 0.001 0.000 0.215 161 A C 2.191 179.796 177.584 0.035 0.000 1.170 161 A CA 1.416 53.442 52.037 -0.019 0.000 0.656 161 A CB -0.386 18.548 19.000 -0.109 0.000 0.821 161 A HN 0.557 nan 8.150 nan 0.000 0.449 162 S N -0.700 115.023 115.700 0.039 0.000 2.503 162 S HA 0.102 4.573 4.470 0.001 0.000 0.215 162 S C 1.601 176.271 174.600 0.117 0.000 1.003 162 S CA 0.768 59.020 58.200 0.087 0.000 0.910 162 S CB 0.338 63.551 63.200 0.022 0.000 0.790 162 S HN 0.559 nan 8.310 nan 0.000 0.514 163 S N -0.057 115.700 115.700 0.095 0.000 3.249 163 S HA 0.205 4.676 4.470 0.001 0.000 0.237 163 S C 1.353 176.023 174.600 0.116 0.000 1.007 163 S CA -0.286 57.957 58.200 0.072 0.000 0.811 163 S CB -0.720 62.517 63.200 0.061 0.000 0.832 163 S HN 0.409 nan 8.310 nan 0.000 0.573 164 Y N 4.050 124.385 120.300 0.059 0.000 2.256 164 Y HA -0.204 4.348 4.550 0.002 0.000 0.288 164 Y C 2.598 178.557 175.900 0.098 0.000 1.155 164 Y CA 1.482 59.624 58.100 0.069 0.000 1.203 164 Y CB -0.544 37.944 38.460 0.047 0.000 0.980 164 Y HN 0.404 nan 8.280 nan 0.000 0.530 165 S N -0.512 115.280 115.700 0.152 0.000 2.402 165 S HA -0.304 4.167 4.470 0.001 0.000 0.233 165 S C 1.927 176.588 174.600 0.102 0.000 1.030 165 S CA 1.393 59.687 58.200 0.156 0.000 1.003 165 S CB -1.432 61.925 63.200 0.262 0.000 0.813 165 S HN 0.547 nan 8.310 nan 0.000 0.477 166 F N 2.738 122.610 119.950 -0.129 0.000 2.128 166 F HA 0.032 4.560 4.527 0.001 0.000 0.295 166 F C 2.235 177.902 175.800 -0.221 0.000 1.100 166 F CA 1.002 58.829 58.000 -0.287 0.000 1.260 166 F CB -0.560 38.064 39.000 -0.627 0.000 1.009 166 F HN 0.052 nan 8.300 nan 0.000 0.476 167 V N -0.501 119.184 119.914 -0.382 0.000 2.332 167 V HA -0.308 3.813 4.120 0.001 0.000 0.248 167 V C 2.672 178.455 176.094 -0.519 0.000 1.055 167 V CA 2.054 64.050 62.300 -0.506 0.000 1.038 167 V CB -1.189 30.311 31.823 -0.539 0.000 0.651 167 V HN 0.518 nan 8.190 nan 0.000 0.450 168 S N -0.545 114.820 115.700 -0.558 0.000 2.355 168 S HA -0.109 4.362 4.470 0.001 0.000 0.222 168 S C 1.956 176.584 174.600 0.046 0.000 1.031 168 S CA 1.478 59.580 58.200 -0.164 0.000 0.993 168 S CB -0.290 62.900 63.200 -0.017 0.000 0.859 168 S HN 0.491 nan 8.310 nan 0.000 0.453 169 L N 0.750 121.963 121.223 -0.017 0.000 2.046 169 L HA -0.084 4.256 4.340 0.001 0.000 0.208 169 L C 2.503 179.421 176.870 0.080 0.000 1.077 169 L CA 1.099 56.017 54.840 0.131 0.000 0.747 169 L CB -0.477 41.661 42.059 0.131 0.000 0.896 169 L HN 0.362 nan 8.230 nan 0.000 0.432 170 L N -1.132 119.926 121.223 -0.275 0.000 2.056 170 L HA -0.173 4.168 4.340 0.001 0.000 0.207 170 L C 2.678 179.462 176.870 -0.143 0.000 1.078 170 L CA 1.793 56.462 54.840 -0.286 0.000 0.749 170 L CB -0.495 41.202 42.059 -0.603 0.000 0.901 170 L HN 0.145 nan 8.230 nan 0.000 0.433 171 S N -1.526 114.068 115.700 -0.177 0.000 2.382 171 S HA -0.226 4.245 4.470 0.001 0.000 0.228 171 S C 1.936 176.405 174.600 -0.218 0.000 1.027 171 S CA 1.523 59.608 58.200 -0.193 0.000 0.991 171 S CB -0.400 62.660 63.200 -0.234 0.000 0.823 171 S HN 0.733 nan 8.310 nan 0.000 0.469 172 H N -1.336 117.666 119.070 -0.113 0.000 2.482 172 H HA 0.228 4.785 4.556 0.001 0.000 0.286 172 H C 1.271 176.424 175.328 -0.290 0.000 1.017 172 H CA 1.350 57.277 56.048 -0.202 0.000 1.322 172 H CB -0.044 29.561 29.762 -0.261 0.000 1.426 172 H HN 0.415 nan 8.280 nan 0.000 0.546 173 F N -0.933 118.979 119.950 -0.063 0.000 2.619 173 F HA 0.019 4.547 4.527 0.002 0.000 0.293 173 F C 1.867 177.608 175.800 -0.099 0.000 1.119 173 F CA -0.043 57.892 58.000 -0.109 0.000 1.445 173 F CB 0.006 38.914 39.000 -0.153 0.000 1.119 173 F HN 0.072 nan 8.300 nan 0.000 0.573 174 L N 1.859 123.112 121.223 0.049 0.000 2.064 174 L HA -0.196 4.145 4.340 0.001 0.000 0.216 174 L C -0.548 176.314 176.870 -0.013 0.000 1.077 174 L CA 2.261 57.097 54.840 -0.006 0.000 0.766 174 L CB -1.632 40.394 42.059 -0.055 0.000 0.890 174 L HN -0.063 nan 8.230 nan 0.000 0.435 175 P HA -0.144 nan 4.420 nan 0.000 0.220 175 P C 1.484 178.777 177.300 -0.012 0.000 1.148 175 P CA 1.719 64.797 63.100 -0.035 0.000 0.803 175 P CB -0.268 31.398 31.700 -0.057 0.000 0.782 176 I N -6.143 114.435 120.570 0.014 0.000 3.941 176 I HA 0.294 4.465 4.170 0.001 0.000 0.335 176 I C 0.576 176.726 176.117 0.055 0.000 1.402 176 I CA -0.233 61.090 61.300 0.038 0.000 1.112 176 I CB -0.391 37.639 38.000 0.049 0.000 1.043 176 I HN -0.284 nan 8.210 nan 0.000 0.395 177 M N 2.494 122.119 119.600 0.041 0.000 2.144 177 M HA 0.306 4.787 4.480 0.001 0.000 0.356 177 M C -0.406 175.899 176.300 0.009 0.000 1.217 177 M CA -0.236 55.079 55.300 0.026 0.000 1.087 177 M CB 0.691 33.300 32.600 0.015 0.000 1.609 177 M HN 0.148 nan 8.290 nan 0.000 0.467 178 N N 4.580 123.284 118.700 0.007 0.000 2.492 178 N HA 0.230 4.971 4.740 0.001 0.000 0.262 178 N C -2.469 173.035 175.510 -0.009 0.000 1.202 178 N CA -1.053 51.997 53.050 0.000 0.000 0.926 178 N CB 0.146 38.635 38.487 0.002 0.000 1.078 178 N HN 0.279 nan 8.380 nan 0.000 0.454 179 P HA 0.047 nan 4.420 nan 0.000 0.266 179 P C 0.871 178.159 177.300 -0.020 0.000 1.193 179 P CA 0.495 63.583 63.100 -0.019 0.000 0.770 179 P CB 0.409 32.098 31.700 -0.019 0.000 0.836 180 G N 0.768 109.553 108.800 -0.024 0.000 2.176 180 G HA2 -0.145 3.816 3.960 0.001 0.000 0.253 180 G HA3 -0.145 3.816 3.960 0.001 0.000 0.253 180 G C 0.607 175.488 174.900 -0.032 0.000 0.979 180 G CA -0.133 44.950 45.100 -0.028 0.000 0.641 180 G HN 0.898 nan 8.290 nan 0.000 0.530 181 G N -0.534 108.249 108.800 -0.028 0.000 2.563 181 G HA2 0.857 4.818 3.960 0.001 0.000 0.283 181 G HA3 0.857 4.818 3.960 0.001 0.000 0.283 181 G C 0.066 174.947 174.900 -0.032 0.000 1.309 181 G CA 0.525 45.607 45.100 -0.029 0.000 1.022 181 G HN 1.727 nan 8.290 nan 0.000 0.501 182 A N -1.119 121.683 122.820 -0.030 0.000 2.606 182 A HA 0.813 5.134 4.320 0.001 0.000 0.293 182 A C -0.259 177.325 177.584 -0.001 0.000 1.082 182 A CA 0.136 52.160 52.037 -0.023 0.000 0.685 182 A CB 1.361 20.332 19.000 -0.049 0.000 1.284 182 A HN 1.952 nan 8.150 nan 0.000 0.408 183 S N -0.202 115.518 115.700 0.034 0.000 2.599 183 S HA 0.891 5.361 4.470 0.001 0.000 0.287 183 S C -0.945 173.694 174.600 0.065 0.000 1.105 183 S CA -0.537 57.717 58.200 0.090 0.000 0.899 183 S CB 1.575 64.902 63.200 0.210 0.000 1.100 183 S HN 1.811 nan 8.310 nan 0.000 0.482 184 I N 1.413 122.021 120.570 0.064 0.000 2.752 184 I HA 0.688 4.859 4.170 0.001 0.000 0.295 184 I C -0.771 175.321 176.117 -0.041 0.000 1.219 184 I CA 0.131 61.414 61.300 -0.028 0.000 1.030 184 I CB 2.310 40.288 38.000 -0.037 0.000 1.259 184 I HN 1.114 nan 8.210 nan 0.000 0.423 185 S N 6.638 122.232 115.700 -0.176 0.000 2.671 185 S HA 0.817 5.288 4.470 0.001 0.000 0.299 185 S C -1.603 172.922 174.600 -0.124 0.000 1.116 185 S CA -0.851 57.248 58.200 -0.168 0.000 0.912 185 S CB 1.802 64.678 63.200 -0.541 0.000 1.130 185 S HN 0.446 nan 8.310 nan 0.000 0.501 186 L N 1.582 122.778 121.223 -0.046 0.000 2.333 186 L HA 0.713 5.054 4.340 0.001 0.000 0.280 186 L C 0.512 177.369 176.870 -0.021 0.000 1.004 186 L CA -0.046 54.758 54.840 -0.060 0.000 0.820 186 L CB 1.179 43.215 42.059 -0.038 0.000 1.247 186 L HN 1.081 nan 8.230 nan 0.000 0.416 187 T N 2.149 116.679 114.554 -0.040 0.000 2.718 187 T HA 0.703 5.054 4.350 0.001 0.000 0.267 187 T C -1.758 173.016 174.700 0.123 0.000 0.957 187 T CA -0.251 61.859 62.100 0.017 0.000 1.025 187 T CB 1.464 70.296 68.868 -0.060 0.000 1.355 187 T HN 0.399 nan 8.240 nan 0.000 0.572 188 Y N 0.091 120.358 120.300 -0.056 0.000 2.552 188 Y HA 0.472 5.023 4.550 0.001 0.000 0.337 188 Y C 0.360 176.204 175.900 -0.094 0.000 1.094 188 Y CA -1.206 56.845 58.100 -0.082 0.000 1.028 188 Y CB 1.033 39.405 38.460 -0.146 0.000 1.321 188 Y HN 0.540 nan 8.280 nan 0.000 0.456 189 I N 3.896 123.994 120.570 -0.786 0.000 2.657 189 I HA -0.139 4.032 4.170 0.001 0.000 0.261 189 I C 1.914 177.738 176.117 -0.489 0.000 1.212 189 I CA 2.140 63.123 61.300 -0.529 0.000 1.453 189 I CB -0.398 37.341 38.000 -0.436 0.000 1.092 189 I HN 0.776 nan 8.210 nan 0.000 0.452 190 A N -0.407 121.999 122.820 -0.690 0.000 2.131 190 A HA -0.208 4.113 4.320 0.001 0.000 0.220 190 A C 2.470 179.994 177.584 -0.101 0.000 1.158 190 A CA 1.711 53.565 52.037 -0.306 0.000 0.665 190 A CB -0.987 17.834 19.000 -0.299 0.000 0.795 190 A HN 0.618 nan 8.150 nan 0.000 0.460 191 S N -0.181 115.463 115.700 -0.094 0.000 2.383 191 S HA -0.136 4.335 4.470 0.001 0.000 0.227 191 S C 1.484 176.071 174.600 -0.021 0.000 1.026 191 S CA 1.323 59.511 58.200 -0.019 0.000 0.981 191 S CB -0.277 62.913 63.200 -0.018 0.000 0.818 191 S HN 0.720 nan 8.310 nan 0.000 0.472 192 E N 0.175 120.349 120.200 -0.044 0.000 2.389 192 E HA 0.224 4.575 4.350 0.001 0.000 0.199 192 E C 0.292 176.871 176.600 -0.034 0.000 0.978 192 E CA 0.049 56.435 56.400 -0.024 0.000 0.912 192 E CB 0.429 30.125 29.700 -0.006 0.000 0.907 192 E HN 0.323 nan 8.360 nan 0.000 0.494 193 R N 0.644 121.106 120.500 -0.062 0.000 2.808 193 R HA 0.450 4.790 4.340 0.001 0.000 0.272 193 R C -0.538 175.734 176.300 -0.047 0.000 0.995 193 R CA -0.832 55.236 56.100 -0.054 0.000 0.917 193 R CB 1.638 31.890 30.300 -0.080 0.000 1.217 193 R HN -0.056 nan 8.270 nan 0.000 0.471 194 I N 2.930 123.488 120.570 -0.019 0.000 2.436 194 I HA 0.114 4.285 4.170 0.001 0.000 0.289 194 I C 0.183 176.304 176.117 0.007 0.000 1.083 194 I CA 0.239 61.543 61.300 0.007 0.000 1.372 194 I CB 0.328 38.339 38.000 0.017 0.000 1.408 194 I HN 0.177 nan 8.210 nan 0.000 0.516 195 I N 8.750 129.347 120.570 0.045 0.000 2.464 195 I HA 0.332 4.503 4.170 0.001 0.000 0.277 195 I C -2.213 174.007 176.117 0.171 0.000 1.040 195 I CA -2.144 59.215 61.300 0.098 0.000 1.153 195 I CB 0.877 38.969 38.000 0.153 0.000 1.274 195 I HN 0.232 nan 8.210 nan 0.000 0.469 196 P HA 0.311 nan 4.420 nan 0.000 0.268 196 P C 0.983 178.409 177.300 0.209 0.000 1.205 196 P CA 0.568 63.748 63.100 0.133 0.000 0.771 196 P CB 0.845 32.601 31.700 0.093 0.000 0.858 197 G N 1.377 110.252 108.800 0.124 0.000 2.234 197 G HA2 -0.289 3.671 3.960 0.001 0.000 0.235 197 G HA3 -0.289 3.671 3.960 0.001 0.000 0.235 197 G C -0.102 174.651 174.900 -0.246 0.000 0.997 197 G CA -0.345 44.774 45.100 0.032 0.000 0.623 197 G HN 0.545 nan 8.290 nan 0.000 0.514 198 Y N 2.937 123.083 120.300 -0.256 0.000 2.821 198 Y HA 0.555 5.106 4.550 0.002 0.000 0.331 198 Y C 1.083 176.900 175.900 -0.139 0.000 1.251 198 Y CA 0.073 57.982 58.100 -0.319 0.000 1.494 198 Y CB -0.019 38.405 38.460 -0.060 0.000 1.493 198 Y HN 0.353 nan 8.280 nan 0.000 0.496 199 G N 0.724 109.400 108.800 -0.207 0.000 2.606 199 G HA2 0.423 4.384 3.960 0.001 0.000 0.262 199 G HA3 0.423 4.384 3.960 0.001 0.000 0.262 199 G C 0.756 175.567 174.900 -0.148 0.000 1.394 199 G CA -0.518 44.513 45.100 -0.115 0.000 1.044 199 G HN 1.006 nan 8.290 nan 0.000 0.553 200 G N -1.998 106.764 108.800 -0.063 0.000 2.203 200 G HA2 0.219 4.180 3.960 0.001 0.000 0.263 200 G HA3 0.219 4.180 3.960 0.001 0.000 0.263 200 G C 1.456 176.327 174.900 -0.047 0.000 1.012 200 G CA 1.329 46.404 45.100 -0.041 0.000 0.749 200 G HN 2.498 nan 8.290 nan 0.000 0.512 201 G N -1.921 106.852 108.800 -0.044 0.000 2.157 201 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 201 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 201 G C 1.194 175.941 174.900 -0.256 0.000 0.979 201 G CA 1.103 46.060 45.100 -0.238 0.000 0.650 201 G HN 0.594 nan 8.290 nan 0.000 0.529 202 M N 1.452 120.934 119.600 -0.197 0.000 2.229 202 M HA -0.036 4.445 4.480 0.001 0.000 0.264 202 M C 2.841 179.190 176.300 0.081 0.000 1.063 202 M CA 2.215 57.398 55.300 -0.195 0.000 1.114 202 M CB -1.164 31.087 32.600 -0.582 0.000 1.387 202 M HN 0.681 nan 8.290 nan 0.000 0.420 203 S N -0.127 115.680 115.700 0.178 0.000 2.368 203 S HA -0.097 4.374 4.470 0.001 0.000 0.225 203 S C 2.016 176.672 174.600 0.094 0.000 1.030 203 S CA 1.618 59.974 58.200 0.260 0.000 0.999 203 S CB -0.719 62.610 63.200 0.215 0.000 0.844 203 S HN 0.427 nan 8.310 nan 0.000 0.459 204 S N 2.903 118.600 115.700 -0.005 0.000 2.368 204 S HA 0.048 4.519 4.470 0.001 0.000 0.225 204 S C 2.318 176.867 174.600 -0.086 0.000 1.030 204 S CA 1.072 59.230 58.200 -0.070 0.000 0.999 204 S CB -0.901 62.141 63.200 -0.264 0.000 0.844 204 S HN 0.788 nan 8.310 nan 0.000 0.459 205 A N 2.042 124.794 122.820 -0.114 0.000 1.898 205 A HA -0.078 4.243 4.320 0.001 0.000 0.216 205 A C 2.085 179.670 177.584 0.001 0.000 1.181 205 A CA 1.151 53.148 52.037 -0.067 0.000 0.620 205 A CB -0.305 18.649 19.000 -0.076 0.000 0.819 205 A HN 0.211 nan 8.150 nan 0.000 0.442 206 K N 0.092 120.526 120.400 0.056 0.000 2.148 206 K HA 0.017 4.338 4.320 0.001 0.000 0.204 206 K C 2.186 178.793 176.600 0.013 0.000 1.050 206 K CA 1.257 57.580 56.287 0.060 0.000 0.942 206 K CB -0.818 31.760 32.500 0.131 0.000 0.724 206 K HN 0.451 nan 8.250 nan 0.000 0.446 207 A N 1.411 124.241 122.820 0.016 0.000 1.902 207 A HA -0.065 4.256 4.320 0.001 0.000 0.217 207 A C 2.410 179.994 177.584 -0.000 0.000 1.181 207 A CA 1.985 54.026 52.037 0.006 0.000 0.623 207 A CB -0.554 18.457 19.000 0.018 0.000 0.818 207 A HN 0.280 nan 8.150 nan 0.000 0.443 208 A N -0.435 122.387 122.820 0.003 0.000 1.898 208 A HA -0.018 4.303 4.320 0.001 0.000 0.216 208 A C 2.140 179.721 177.584 -0.005 0.000 1.181 208 A CA 1.656 53.700 52.037 0.012 0.000 0.620 208 A CB -0.647 18.366 19.000 0.022 0.000 0.819 208 A HN 0.731 nan 8.150 nan 0.000 0.442 209 L N 0.182 121.387 121.223 -0.030 0.000 2.042 209 L HA -0.180 4.161 4.340 0.001 0.000 0.210 209 L C 2.154 178.950 176.870 -0.122 0.000 1.076 209 L CA 2.507 57.293 54.840 -0.091 0.000 0.749 209 L CB -0.526 41.458 42.059 -0.125 0.000 0.893 209 L HN 0.531 nan 8.230 nan 0.000 0.432 210 E N -1.281 118.865 120.200 -0.090 0.000 2.106 210 E HA -0.194 4.157 4.350 0.001 0.000 0.192 210 E C 2.245 178.809 176.600 -0.061 0.000 0.984 210 E CA 1.180 57.522 56.400 -0.095 0.000 0.806 210 E CB -0.203 29.449 29.700 -0.080 0.000 0.750 210 E HN 0.546 nan 8.360 nan 0.000 0.458 211 S N 0.811 116.493 115.700 -0.029 0.000 2.368 211 S HA -0.161 4.310 4.470 0.001 0.000 0.224 211 S C 1.445 176.049 174.600 0.007 0.000 1.029 211 S CA 1.369 59.565 58.200 -0.006 0.000 0.988 211 S CB -0.164 63.042 63.200 0.009 0.000 0.838 211 S HN 0.135 nan 8.310 nan 0.000 0.462 212 D N 0.736 121.142 120.400 0.011 0.000 2.219 212 D HA -0.025 4.616 4.640 0.001 0.000 0.205 212 D C 1.988 178.320 176.300 0.053 0.000 0.970 212 D CA 1.203 55.233 54.000 0.050 0.000 0.851 212 D CB -0.815 40.033 40.800 0.082 0.000 0.943 212 D HN 0.402 nan 8.370 nan 0.000 0.488 213 T N 0.676 115.213 114.554 -0.028 0.000 2.746 213 T HA -0.114 4.237 4.350 0.001 0.000 0.267 213 T C 2.001 176.708 174.700 0.011 0.000 1.039 213 T CA 0.934 63.003 62.100 -0.052 0.000 1.142 213 T CB 0.066 68.842 68.868 -0.153 0.000 0.866 213 T HN 0.165 nan 8.240 nan 0.000 0.444 214 R N 0.260 120.765 120.500 0.008 0.000 2.062 214 R HA -0.018 4.322 4.340 0.001 0.000 0.231 214 R C 2.586 178.932 176.300 0.078 0.000 1.136 214 R CA 1.063 57.181 56.100 0.030 0.000 0.948 214 R CB -0.829 29.478 30.300 0.011 0.000 0.845 214 R HN 0.214 nan 8.270 nan 0.000 0.430 215 V N 1.856 121.819 119.914 0.081 0.000 2.287 215 V HA -0.251 3.870 4.120 0.001 0.000 0.248 215 V C 2.314 178.512 176.094 0.173 0.000 1.053 215 V CA 1.765 64.143 62.300 0.131 0.000 1.027 215 V CB -0.458 31.427 31.823 0.103 0.000 0.646 215 V HN 0.298 nan 8.190 nan 0.000 0.447 216 L N -0.063 121.237 121.223 0.129 0.000 2.201 216 L HA -0.095 4.246 4.340 0.001 0.000 0.212 216 L C 2.663 179.587 176.870 0.090 0.000 1.105 216 L CA 1.145 56.050 54.840 0.108 0.000 0.775 216 L CB -0.770 41.372 42.059 0.139 0.000 0.913 216 L HN 0.351 nan 8.230 nan 0.000 0.440 217 A N 0.182 123.064 122.820 0.105 0.000 1.902 217 A HA -0.259 4.062 4.320 0.001 0.000 0.217 217 A C 2.147 179.794 177.584 0.105 0.000 1.181 217 A CA 1.571 53.657 52.037 0.083 0.000 0.623 217 A CB -0.685 18.358 19.000 0.072 0.000 0.818 217 A HN 0.415 nan 8.150 nan 0.000 0.443 218 F N 0.994 120.948 119.950 0.006 0.000 2.084 218 F HA -0.084 4.444 4.527 0.001 0.000 0.296 218 F C 2.162 177.963 175.800 0.001 0.000 1.111 218 F CA 2.018 60.019 58.000 0.002 0.000 1.224 218 F CB -0.546 38.456 39.000 0.003 0.000 0.991 218 F HN 0.353 nan 8.300 nan 0.000 0.471 219 E N 0.471 120.535 120.200 -0.226 0.000 2.038 219 E HA -0.215 4.136 4.350 0.001 0.000 0.195 219 E C 2.317 178.773 176.600 -0.240 0.000 1.000 219 E CA 1.320 57.527 56.400 -0.322 0.000 0.803 219 E CB -0.557 29.091 29.700 -0.087 0.000 0.750 219 E HN 0.497 nan 8.360 nan 0.000 0.448 220 A N 1.079 123.825 122.820 -0.124 0.000 2.016 220 A HA 0.018 4.339 4.320 0.001 0.000 0.217 220 A C 2.344 179.868 177.584 -0.100 0.000 1.162 220 A CA 1.303 53.282 52.037 -0.096 0.000 0.662 220 A CB -0.737 18.233 19.000 -0.050 0.000 0.812 220 A HN 0.332 nan 8.150 nan 0.000 0.450 221 G N -0.379 108.361 108.800 -0.100 0.000 2.414 221 G HA2 -0.186 3.775 3.960 0.001 0.000 0.215 221 G HA3 -0.186 3.775 3.960 0.001 0.000 0.215 221 G C 1.664 176.495 174.900 -0.114 0.000 1.188 221 G CA 0.564 45.618 45.100 -0.076 0.000 0.783 221 G HN 0.361 nan 8.290 nan 0.000 0.537 222 R N 0.379 120.751 120.500 -0.214 0.000 2.148 222 R HA 0.072 4.413 4.340 0.001 0.000 0.223 222 R C 2.311 178.509 176.300 -0.170 0.000 1.088 222 R CA 1.035 57.007 56.100 -0.214 0.000 0.985 222 R CB -0.427 29.648 30.300 -0.374 0.000 0.880 222 R HN 0.442 nan 8.270 nan 0.000 0.451 223 K N 0.257 120.550 120.400 -0.179 0.000 2.137 223 K HA -0.081 4.240 4.320 0.001 0.000 0.202 223 K C 1.276 177.824 176.600 -0.088 0.000 1.052 223 K CA 1.131 57.341 56.287 -0.128 0.000 0.961 223 K CB 0.322 32.746 32.500 -0.128 0.000 0.741 223 K HN -0.012 nan 8.250 nan 0.000 0.452 224 Q N -0.447 119.305 119.800 -0.079 0.000 2.023 224 Q HA 0.135 4.476 4.340 0.001 0.000 0.211 224 Q C -1.019 174.954 176.000 -0.045 0.000 0.787 224 Q CA -0.030 55.739 55.803 -0.055 0.000 1.035 224 Q CB 0.718 29.426 28.738 -0.050 0.000 1.221 224 Q HN 0.262 nan 8.270 nan 0.000 0.443 225 N N 0.518 119.189 118.700 -0.049 0.000 2.740 225 N HA -0.163 4.578 4.740 0.001 0.000 0.248 225 N C -1.399 174.091 175.510 -0.033 0.000 1.062 225 N CA 0.875 53.902 53.050 -0.038 0.000 0.704 225 N CB -0.561 37.908 38.487 -0.030 0.000 0.968 225 N HN 0.322 nan 8.380 nan 0.000 0.547 226 I N 0.364 120.913 120.570 -0.034 0.000 2.377 226 I HA 0.291 4.462 4.170 0.001 0.000 0.293 226 I C 1.002 177.109 176.117 -0.018 0.000 0.987 226 I CA -0.347 60.937 61.300 -0.026 0.000 1.185 226 I CB 1.536 39.521 38.000 -0.024 0.000 1.341 226 I HN 0.011 nan 8.210 nan 0.000 0.455 227 R N 3.920 124.409 120.500 -0.018 0.000 2.457 227 R HA 0.688 5.029 4.340 0.001 0.000 0.284 227 R C -1.002 175.301 176.300 0.005 0.000 1.024 227 R CA -0.610 55.481 56.100 -0.014 0.000 1.025 227 R CB 1.746 32.025 30.300 -0.036 0.000 1.063 227 R HN 0.354 nan 8.270 nan 0.000 0.493 228 V N 3.527 123.451 119.914 0.016 0.000 2.525 228 V HA 0.387 4.508 4.120 0.001 0.000 0.299 228 V C -0.579 175.507 176.094 -0.013 0.000 1.034 228 V CA -0.889 61.434 62.300 0.039 0.000 0.863 228 V CB 1.662 33.542 31.823 0.095 0.000 0.999 228 V HN 0.805 nan 8.190 nan 0.000 0.423 229 N N 1.510 120.178 118.700 -0.052 0.000 2.647 229 N HA 0.617 5.358 4.740 0.001 0.000 0.266 229 N C -1.038 174.381 175.510 -0.153 0.000 1.373 229 N CA -0.499 52.497 53.050 -0.091 0.000 0.807 229 N CB 2.566 41.010 38.487 -0.072 0.000 1.513 229 N HN 0.610 nan 8.380 nan 0.000 0.505 230 T N 0.100 114.552 114.554 -0.171 0.000 2.909 230 T HA 0.651 5.002 4.350 0.001 0.000 0.299 230 T C -1.126 173.458 174.700 -0.194 0.000 1.073 230 T CA -0.498 61.478 62.100 -0.207 0.000 0.999 230 T CB 0.768 69.487 68.868 -0.249 0.000 1.098 230 T HN 0.288 nan 8.240 nan 0.000 0.477 231 I N 3.151 123.610 120.570 -0.185 0.000 2.339 231 I HA 0.350 4.521 4.170 0.001 0.000 0.290 231 I C 0.318 176.311 176.117 -0.206 0.000 0.994 231 I CA -0.632 60.553 61.300 -0.193 0.000 1.191 231 I CB 1.875 39.775 38.000 -0.167 0.000 1.343 231 I HN 0.513 nan 8.210 nan 0.000 0.458 232 S N 6.134 121.672 115.700 -0.270 0.000 2.409 232 S HA 0.607 5.078 4.470 0.001 0.000 0.308 232 S C 0.011 174.583 174.600 -0.046 0.000 1.080 232 S CA -0.596 57.492 58.200 -0.186 0.000 1.081 232 S CB 0.098 63.085 63.200 -0.355 0.000 1.009 232 S HN 0.643 nan 8.310 nan 0.000 0.502 233 A N 4.153 126.967 122.820 -0.009 0.000 2.279 233 A HA 0.797 5.118 4.320 0.001 0.000 0.303 233 A C 0.826 178.531 177.584 0.203 0.000 1.108 233 A CA -0.292 51.746 52.037 0.002 0.000 0.830 233 A CB 0.400 19.220 19.000 -0.300 0.000 1.106 233 A HN 0.905 nan 8.150 nan 0.000 0.493 234 G N -0.017 108.905 108.800 0.203 0.000 2.557 234 G HA2 0.569 4.529 3.960 0.001 0.000 0.292 234 G HA3 0.569 4.529 3.960 0.001 0.000 0.292 234 G C -2.540 172.514 174.900 0.257 0.000 1.237 234 G CA -1.350 43.903 45.100 0.255 0.000 0.978 234 G HN 0.603 nan 8.290 nan 0.000 0.498 235 P HA 0.168 nan 4.420 nan 0.000 0.271 235 P C -0.669 176.685 177.300 0.089 0.000 1.220 235 P CA -0.346 62.803 63.100 0.081 0.000 0.768 235 P CB 1.396 33.102 31.700 0.009 0.000 0.848 236 L N 3.622 124.858 121.223 0.022 0.000 2.292 236 L HA 0.744 5.085 4.340 0.001 0.000 0.284 236 L C 0.327 177.153 176.870 -0.072 0.000 1.065 236 L CA 0.698 55.503 54.840 -0.058 0.000 0.806 236 L CB 0.312 42.139 42.059 -0.387 0.000 1.175 236 L HN 0.826 nan 8.230 nan 0.000 0.431 237 G N 2.473 111.252 108.800 -0.035 0.000 2.347 237 G HA2 0.265 4.226 3.960 0.001 0.000 0.477 237 G HA3 0.265 4.226 3.960 0.001 0.000 0.477 237 G C -1.062 173.825 174.900 -0.021 0.000 1.349 237 G CA -0.380 44.697 45.100 -0.038 0.000 1.000 237 G HN 1.092 nan 8.290 nan 0.000 0.605 238 S N -0.738 114.942 115.700 -0.033 0.000 2.707 238 S HA 0.775 5.246 4.470 0.001 0.000 0.276 238 S C 0.536 175.097 174.600 -0.065 0.000 1.179 238 S CA -0.500 57.671 58.200 -0.049 0.000 0.992 238 S CB 1.140 64.310 63.200 -0.051 0.000 1.030 238 S HN 0.852 nan 8.310 nan 0.000 0.554 239 R N 0.702 121.138 120.500 -0.107 0.000 2.537 239 R HA 0.501 4.842 4.340 0.001 0.000 0.280 239 R C 0.428 176.684 176.300 -0.075 0.000 1.058 239 R CA 0.126 56.162 56.100 -0.107 0.000 1.057 239 R CB 0.056 30.242 30.300 -0.189 0.000 0.973 239 R HN 0.780 nan 8.270 nan 0.000 0.438 240 A N 2.102 124.890 122.820 -0.054 0.000 2.351 240 A HA 0.396 4.717 4.320 0.001 0.000 0.257 240 A C 1.233 178.794 177.584 -0.037 0.000 1.087 240 A CA 0.147 52.161 52.037 -0.037 0.000 0.798 240 A CB 0.567 19.552 19.000 -0.024 0.000 1.033 240 A HN 0.908 nan 8.150 nan 0.000 0.488 241 A N 1.045 123.847 122.820 -0.029 0.000 1.972 241 A HA 0.034 4.355 4.320 0.001 0.000 0.219 241 A C 1.187 178.761 177.584 -0.017 0.000 1.169 241 A CA 1.992 54.014 52.037 -0.024 0.000 0.635 241 A CB -0.172 18.817 19.000 -0.018 0.000 0.810 241 A HN 0.721 nan 8.150 nan 0.000 0.446 242 K N -0.641 119.752 120.400 -0.012 0.000 2.740 242 K HA 0.508 4.829 4.320 0.001 0.000 0.246 242 K C -0.861 175.738 176.600 -0.002 0.000 1.021 242 K CA -0.202 56.083 56.287 -0.005 0.000 1.021 242 K CB 1.109 33.608 32.500 -0.001 0.000 1.233 242 K HN 0.217 nan 8.250 nan 0.000 0.497 243 A N 5.926 128.745 122.820 -0.001 0.000 2.515 243 A HA 0.345 4.666 4.320 0.001 0.000 0.263 243 A C 0.115 177.706 177.584 0.012 0.000 1.096 243 A CA 0.062 52.100 52.037 0.002 0.000 0.769 243 A CB -0.639 18.364 19.000 0.005 0.000 1.040 243 A HN 0.705 nan 8.150 nan 0.000 0.505 244 I N -0.018 120.560 120.570 0.014 0.000 2.649 244 I HA 0.791 4.962 4.170 0.001 0.000 0.289 244 I C 0.004 176.142 176.117 0.034 0.000 1.222 244 I CA -0.184 61.131 61.300 0.025 0.000 1.046 244 I CB 1.664 39.677 38.000 0.022 0.000 1.272 244 I HN 1.474 nan 8.210 nan 0.000 0.425 245 G N 3.650 112.483 108.800 0.055 0.000 2.587 245 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 245 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 245 G C -0.578 174.391 174.900 0.116 0.000 1.236 245 G CA -0.093 45.061 45.100 0.090 0.000 0.820 245 G HN 0.964 nan 8.290 nan 0.000 0.645 246 F N 1.031 120.993 119.950 0.019 0.000 2.065 246 F HA -0.041 4.488 4.527 0.002 0.000 0.298 246 F C 2.589 178.405 175.800 0.026 0.000 1.112 246 F CA 2.458 60.476 58.000 0.029 0.000 1.212 246 F CB -0.238 38.783 39.000 0.036 0.000 0.975 246 F HN 0.438 nan 8.300 nan 0.000 0.476 247 I N 0.021 120.575 120.570 -0.027 0.000 2.252 247 I HA -0.263 3.908 4.170 0.001 0.000 0.245 247 I C 2.032 178.068 176.117 -0.135 0.000 1.102 247 I CA 1.360 62.572 61.300 -0.146 0.000 1.385 247 I CB -0.662 37.348 38.000 0.017 0.000 1.064 247 I HN 0.122 nan 8.210 nan 0.000 0.414 248 D N 0.683 121.045 120.400 -0.063 0.000 2.097 248 D HA -0.175 4.466 4.640 0.001 0.000 0.195 248 D C 2.328 178.599 176.300 -0.049 0.000 0.989 248 D CA 2.247 56.222 54.000 -0.043 0.000 0.827 248 D CB -0.409 40.382 40.800 -0.016 0.000 0.966 248 D HN 0.390 nan 8.370 nan 0.000 0.456 249 T N -1.365 113.150 114.554 -0.065 0.000 2.867 249 T HA -0.120 4.230 4.350 0.001 0.000 0.268 249 T C 1.896 176.568 174.700 -0.046 0.000 1.057 249 T CA 0.848 62.925 62.100 -0.038 0.000 1.136 249 T CB -0.132 68.719 68.868 -0.028 0.000 0.874 249 T HN -0.055 nan 8.240 nan 0.000 0.466 250 M N 0.582 120.072 119.600 -0.183 0.000 2.319 250 M HA 0.262 4.743 4.480 0.001 0.000 0.265 250 M C 2.302 178.606 176.300 0.007 0.000 1.068 250 M CA 0.717 55.920 55.300 -0.162 0.000 1.118 250 M CB -1.005 31.343 32.600 -0.421 0.000 1.395 250 M HN 0.352 nan 8.290 nan 0.000 0.435 251 I N -0.110 120.454 120.570 -0.011 0.000 2.252 251 I HA -0.260 3.911 4.170 0.001 0.000 0.245 251 I C 2.478 178.655 176.117 0.100 0.000 1.102 251 I CA 1.158 62.483 61.300 0.042 0.000 1.385 251 I CB -0.253 37.746 38.000 -0.001 0.000 1.064 251 I HN 0.240 nan 8.210 nan 0.000 0.414 252 E N 0.686 120.934 120.200 0.080 0.000 2.047 252 E HA -0.289 4.062 4.350 0.001 0.000 0.191 252 E C 2.155 178.861 176.600 0.177 0.000 0.987 252 E CA 1.521 57.986 56.400 0.108 0.000 0.799 252 E CB -0.421 29.320 29.700 0.067 0.000 0.752 252 E HN 0.446 nan 8.360 nan 0.000 0.449 253 Y N 0.350 120.676 120.300 0.043 0.000 2.128 253 Y HA -0.227 4.324 4.550 0.002 0.000 0.284 253 Y C 2.612 178.544 175.900 0.052 0.000 1.154 253 Y CA 2.085 60.209 58.100 0.041 0.000 1.149 253 Y CB -0.746 37.719 38.460 0.009 0.000 0.976 253 Y HN 0.147 nan 8.280 nan 0.000 0.505 254 S N -1.027 114.854 115.700 0.302 0.000 2.368 254 S HA -0.264 4.207 4.470 0.001 0.000 0.224 254 S C 1.998 176.652 174.600 0.090 0.000 1.029 254 S CA 1.315 59.633 58.200 0.198 0.000 0.988 254 S CB -0.943 62.376 63.200 0.199 0.000 0.838 254 S HN 0.672 nan 8.310 nan 0.000 0.462 255 Y N 2.398 122.705 120.300 0.011 0.000 2.181 255 Y HA -0.082 4.469 4.550 0.001 0.000 0.288 255 Y C 1.975 177.844 175.900 -0.051 0.000 1.146 255 Y CA 2.242 60.334 58.100 -0.012 0.000 1.164 255 Y CB -0.733 37.724 38.460 -0.004 0.000 0.982 255 Y HN 0.428 nan 8.280 nan 0.000 0.515 256 N N -0.533 118.136 118.700 -0.051 0.000 2.270 256 N HA -0.142 4.599 4.740 0.001 0.000 0.181 256 N C 0.809 176.173 175.510 -0.243 0.000 1.016 256 N CA 0.920 53.873 53.050 -0.162 0.000 0.870 256 N CB -0.048 38.370 38.487 -0.115 0.000 0.979 256 N HN 0.407 nan 8.380 nan 0.000 0.431 257 N N 0.301 118.833 118.700 -0.281 0.000 2.236 257 N HA 0.118 4.859 4.740 0.001 0.000 0.196 257 N C -0.185 175.229 175.510 -0.160 0.000 1.114 257 N CA -0.026 52.861 53.050 -0.272 0.000 0.859 257 N CB 0.681 38.875 38.487 -0.489 0.000 0.982 257 N HN 0.087 nan 8.380 nan 0.000 0.493 258 A N 1.791 124.534 122.820 -0.129 0.000 2.332 258 A HA 0.366 4.687 4.320 0.001 0.000 0.258 258 A C -1.223 176.299 177.584 -0.103 0.000 1.087 258 A CA -0.972 51.015 52.037 -0.083 0.000 0.802 258 A CB 0.342 19.312 19.000 -0.050 0.000 1.042 258 A HN -0.112 nan 8.150 nan 0.000 0.489 259 P HA -0.050 nan 4.420 nan 0.000 0.218 259 P C 0.182 177.431 177.300 -0.085 0.000 1.148 259 P CA 1.176 64.228 63.100 -0.080 0.000 0.822 259 P CB 0.140 31.802 31.700 -0.063 0.000 0.784 260 I N -0.870 119.650 120.570 -0.082 0.000 2.466 260 I HA 0.231 4.402 4.170 0.001 0.000 0.289 260 I C -0.510 175.532 176.117 -0.125 0.000 1.026 260 I CA -1.059 60.191 61.300 -0.085 0.000 1.078 260 I CB 1.842 39.811 38.000 -0.051 0.000 1.249 260 I HN -0.318 nan 8.210 nan 0.000 0.429 261 Q N 8.496 128.184 119.800 -0.186 0.000 2.323 261 Q HA 0.376 4.717 4.340 0.001 0.000 0.257 261 Q C -1.247 174.622 176.000 -0.218 0.000 1.022 261 Q CA -0.074 55.513 55.803 -0.361 0.000 0.919 261 Q CB 0.542 28.993 28.738 -0.478 0.000 1.220 261 Q HN 0.625 nan 8.270 nan 0.000 0.427 262 K N 0.335 120.689 120.400 -0.076 0.000 2.711 262 K HA 0.376 4.697 4.320 0.001 0.000 0.294 262 K C -1.089 175.680 176.600 0.281 0.000 1.037 262 K CA -0.909 55.489 56.287 0.184 0.000 0.858 262 K CB 0.409 32.960 32.500 0.086 0.000 1.521 262 K HN 0.431 nan 8.250 nan 0.000 0.386 263 T N -0.834 113.864 114.554 0.240 0.000 2.849 263 T HA 0.527 4.878 4.350 0.001 0.000 0.276 263 T C -0.341 174.432 174.700 0.123 0.000 0.971 263 T CA -0.950 61.254 62.100 0.174 0.000 0.949 263 T CB 0.773 69.694 68.868 0.087 0.000 1.093 263 T HN 0.435 nan 8.240 nan 0.000 0.545 264 L N 1.877 123.167 121.223 0.112 0.000 2.333 264 L HA 0.602 4.943 4.340 0.001 0.000 0.280 264 L C 0.125 177.061 176.870 0.109 0.000 1.004 264 L CA -0.174 54.737 54.840 0.118 0.000 0.820 264 L CB 1.541 43.690 42.059 0.150 0.000 1.247 264 L HN 1.108 nan 8.230 nan 0.000 0.416 265 T N 1.445 116.064 114.554 0.109 0.000 2.925 265 T HA 0.656 5.007 4.350 0.001 0.000 0.285 265 T C 1.121 175.910 174.700 0.149 0.000 1.021 265 T CA -0.203 61.955 62.100 0.096 0.000 1.042 265 T CB 1.602 70.515 68.868 0.074 0.000 1.037 265 T HN 0.701 nan 8.240 nan 0.000 0.481 266 A N 1.745 124.645 122.820 0.132 0.000 1.940 266 A HA -0.145 4.176 4.320 0.001 0.000 0.219 266 A C 2.043 179.753 177.584 0.209 0.000 1.176 266 A CA 1.919 54.087 52.037 0.219 0.000 0.631 266 A CB -1.024 18.050 19.000 0.124 0.000 0.814 266 A HN 1.005 nan 8.150 nan 0.000 0.446 267 D N -0.089 120.393 120.400 0.137 0.000 2.218 267 D HA -0.199 4.442 4.640 0.001 0.000 0.204 267 D C 1.445 177.798 176.300 0.088 0.000 0.976 267 D CA 1.371 55.433 54.000 0.104 0.000 0.853 267 D CB -0.656 40.191 40.800 0.078 0.000 0.939 267 D HN 0.661 nan 8.370 nan 0.000 0.481 268 E N 0.155 120.414 120.200 0.098 0.000 2.110 268 E HA -0.092 4.259 4.350 0.001 0.000 0.193 268 E C 2.277 178.909 176.600 0.054 0.000 0.988 268 E CA 0.692 57.134 56.400 0.071 0.000 0.804 268 E CB 0.235 29.982 29.700 0.078 0.000 0.745 268 E HN 0.170 nan 8.360 nan 0.000 0.458 269 V N 0.199 120.156 119.914 0.071 0.000 2.446 269 V HA -0.079 4.042 4.120 0.001 0.000 0.244 269 V C 2.263 178.355 176.094 -0.003 0.000 1.039 269 V CA 1.696 63.979 62.300 -0.027 0.000 1.045 269 V CB -0.489 31.210 31.823 -0.206 0.000 0.681 269 V HN 0.376 nan 8.190 nan 0.000 0.459 270 G N 0.171 109.005 108.800 0.058 0.000 2.442 270 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 270 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 270 G C 1.359 176.278 174.900 0.031 0.000 1.141 270 G CA 1.224 46.350 45.100 0.042 0.000 0.763 270 G HN 0.618 nan 8.290 nan 0.000 0.554 271 N N 0.720 119.444 118.700 0.039 0.000 2.188 271 N HA -0.002 4.739 4.740 0.001 0.000 0.184 271 N C 2.557 178.107 175.510 0.067 0.000 1.018 271 N CA 0.725 53.802 53.050 0.044 0.000 0.858 271 N CB -0.132 38.375 38.487 0.034 0.000 0.989 271 N HN 0.359 nan 8.380 nan 0.000 0.426 272 A N 1.262 124.112 122.820 0.051 0.000 1.898 272 A HA 0.020 4.341 4.320 0.001 0.000 0.216 272 A C 2.331 179.978 177.584 0.105 0.000 1.181 272 A CA 1.576 53.661 52.037 0.080 0.000 0.620 272 A CB -0.760 18.257 19.000 0.027 0.000 0.819 272 A HN 0.335 nan 8.150 nan 0.000 0.442 273 A N -0.071 122.771 122.820 0.037 0.000 1.902 273 A HA 0.168 4.489 4.320 0.001 0.000 0.217 273 A C 2.503 180.098 177.584 0.018 0.000 1.181 273 A CA 2.045 54.088 52.037 0.010 0.000 0.623 273 A CB -1.016 17.972 19.000 -0.021 0.000 0.818 273 A HN 1.040 nan 8.150 nan 0.000 0.443 274 A N -0.963 121.879 122.820 0.037 0.000 1.908 274 A HA -0.078 4.243 4.320 0.001 0.000 0.218 274 A C 2.057 179.670 177.584 0.050 0.000 1.181 274 A CA 1.713 53.767 52.037 0.028 0.000 0.627 274 A CB -0.764 18.258 19.000 0.036 0.000 0.818 274 A HN 0.757 nan 8.150 nan 0.000 0.445 275 F N 0.720 120.656 119.950 -0.024 0.000 2.102 275 F HA -0.142 4.385 4.527 0.001 0.000 0.298 275 F C 1.853 177.640 175.800 -0.022 0.000 1.105 275 F CA 1.789 59.777 58.000 -0.020 0.000 1.239 275 F CB -0.394 38.595 39.000 -0.017 0.000 0.991 275 F HN 0.135 nan 8.300 nan 0.000 0.474 276 L N 0.269 121.409 121.223 -0.138 0.000 2.131 276 L HA -0.161 4.180 4.340 0.001 0.000 0.210 276 L C 2.186 178.923 176.870 -0.223 0.000 1.092 276 L CA 1.262 55.967 54.840 -0.227 0.000 0.759 276 L CB -0.800 41.234 42.059 -0.043 0.000 0.903 276 L HN 0.302 nan 8.230 nan 0.000 0.435 277 V N -4.245 115.575 119.914 -0.156 0.000 3.649 277 V HA 0.149 4.270 4.120 0.001 0.000 0.275 277 V C 1.146 177.158 176.094 -0.137 0.000 1.281 277 V CA 0.015 62.243 62.300 -0.120 0.000 1.143 277 V CB -0.516 31.264 31.823 -0.072 0.000 0.892 277 V HN 0.349 nan 8.190 nan 0.000 0.441 278 S N 0.083 115.664 115.700 -0.199 0.000 2.693 278 S HA 0.559 5.030 4.470 0.001 0.000 0.276 278 S C -1.595 172.889 174.600 -0.193 0.000 1.192 278 S CA -1.056 57.043 58.200 -0.167 0.000 0.994 278 S CB 1.193 64.307 63.200 -0.144 0.000 1.012 278 S HN 0.176 nan 8.310 nan 0.000 0.550 279 P HA 0.047 nan 4.420 nan 0.000 0.225 279 P C 1.210 178.440 177.300 -0.116 0.000 1.148 279 P CA 0.734 63.774 63.100 -0.100 0.000 0.779 279 P CB -0.086 31.580 31.700 -0.056 0.000 0.780 280 L N -1.224 119.911 121.223 -0.146 0.000 2.201 280 L HA -0.086 4.255 4.340 0.001 0.000 0.212 280 L C 1.900 178.634 176.870 -0.226 0.000 1.105 280 L CA 1.192 55.969 54.840 -0.104 0.000 0.775 280 L CB -0.876 41.199 42.059 0.027 0.000 0.913 280 L HN -0.036 nan 8.230 nan 0.000 0.440 281 A N -0.377 122.158 122.820 -0.475 0.000 2.411 281 A HA 0.068 4.389 4.320 0.001 0.000 0.251 281 A C 2.069 179.532 177.584 -0.203 0.000 1.317 281 A CA 0.515 52.269 52.037 -0.471 0.000 0.904 281 A CB -0.389 18.184 19.000 -0.711 0.000 0.993 281 A HN 0.434 nan 8.150 nan 0.000 0.504 282 S N -0.605 115.016 115.700 -0.132 0.000 2.440 282 S HA -0.086 4.385 4.470 0.001 0.000 0.240 282 S C 1.466 176.039 174.600 -0.045 0.000 1.014 282 S CA 1.228 59.383 58.200 -0.076 0.000 0.980 282 S CB -0.286 62.882 63.200 -0.052 0.000 0.775 282 S HN 0.960 nan 8.310 nan 0.000 0.499 283 A N 0.302 123.104 122.820 -0.030 0.000 2.387 283 A HA 0.570 4.891 4.320 0.001 0.000 0.234 283 A C 0.483 178.065 177.584 -0.003 0.000 1.253 283 A CA -0.465 51.568 52.037 -0.007 0.000 0.894 283 A CB -0.053 18.952 19.000 0.010 0.000 0.963 283 A HN 0.544 nan 8.150 nan 0.000 0.508 284 I N 0.314 120.872 120.570 -0.020 0.000 2.355 284 I HA 0.450 4.620 4.170 0.001 0.000 0.288 284 I C -0.099 176.004 176.117 -0.024 0.000 0.999 284 I CA -0.187 61.106 61.300 -0.012 0.000 1.163 284 I CB 1.877 39.876 38.000 -0.001 0.000 1.316 284 I HN 0.038 nan 8.210 nan 0.000 0.454 285 T N 3.287 117.836 114.554 -0.009 0.000 2.885 285 T HA 0.531 4.882 4.350 0.001 0.000 0.322 285 T C 0.395 175.096 174.700 0.002 0.000 1.387 285 T CA 0.311 62.407 62.100 -0.007 0.000 1.041 285 T CB 1.532 70.401 68.868 0.002 0.000 1.287 285 T HN 0.967 nan 8.240 nan 0.000 0.491 286 G N 1.369 110.168 108.800 -0.001 0.000 2.155 286 G HA2 0.032 3.993 3.960 0.001 0.000 0.257 286 G HA3 0.032 3.993 3.960 0.001 0.000 0.257 286 G C 0.332 175.217 174.900 -0.024 0.000 0.983 286 G CA 0.396 45.495 45.100 -0.001 0.000 0.676 286 G HN 1.293 nan 8.290 nan 0.000 0.528 287 A N -0.538 122.260 122.820 -0.037 0.000 2.293 287 A HA 0.817 5.138 4.320 0.001 0.000 0.302 287 A C 0.409 177.932 177.584 -0.101 0.000 1.119 287 A CA 0.514 52.521 52.037 -0.050 0.000 0.823 287 A CB 0.981 19.964 19.000 -0.028 0.000 1.097 287 A HN 0.687 nan 8.150 nan 0.000 0.491 288 T N 3.313 117.787 114.554 -0.134 0.000 2.821 288 T HA 0.427 4.778 4.350 0.001 0.000 0.307 288 T C -0.325 174.171 174.700 -0.340 0.000 1.034 288 T CA -0.100 61.842 62.100 -0.264 0.000 0.953 288 T CB 0.008 68.695 68.868 -0.302 0.000 0.968 288 T HN 0.392 nan 8.240 nan 0.000 0.462 289 I N 3.922 124.312 120.570 -0.301 0.000 2.321 289 I HA 0.287 4.458 4.170 0.001 0.000 0.291 289 I C -0.375 175.559 176.117 -0.304 0.000 0.998 289 I CA -0.981 60.196 61.300 -0.205 0.000 1.227 289 I CB 0.651 38.605 38.000 -0.077 0.000 1.368 289 I HN 0.603 nan 8.210 nan 0.000 0.466 290 Y N 5.215 125.499 120.300 -0.027 0.000 2.365 290 Y HA 0.288 4.839 4.550 0.001 0.000 0.340 290 Y C 0.568 176.454 175.900 -0.023 0.000 1.016 290 Y CA -0.392 57.691 58.100 -0.029 0.000 1.196 290 Y CB 1.014 39.457 38.460 -0.029 0.000 1.167 290 Y HN 0.221 nan 8.280 nan 0.000 0.509 291 V N 4.346 124.309 119.914 0.081 0.000 2.313 291 V HA 0.195 4.316 4.120 0.001 0.000 0.262 291 V C -0.552 175.588 176.094 0.075 0.000 1.011 291 V CA -0.550 61.779 62.300 0.048 0.000 0.858 291 V CB 0.439 32.252 31.823 -0.018 0.000 1.104 291 V HN 0.892 nan 8.190 nan 0.000 0.456 292 D N 1.349 121.812 120.400 0.105 0.000 2.822 292 D HA 0.075 4.716 4.640 0.001 0.000 0.327 292 D C 0.427 176.775 176.300 0.081 0.000 1.577 292 D CA -0.493 53.575 54.000 0.114 0.000 0.785 292 D CB -0.242 40.647 40.800 0.147 0.000 1.199 292 D HN 0.233 nan 8.370 nan 0.000 0.443 293 N N 0.790 119.525 118.700 0.060 0.000 2.741 293 N HA -0.172 4.569 4.740 0.001 0.000 0.251 293 N C 1.258 176.772 175.510 0.007 0.000 1.112 293 N CA 1.567 54.636 53.050 0.031 0.000 0.750 293 N CB -1.529 36.980 38.487 0.035 0.000 1.119 293 N HN 0.803 nan 8.380 nan 0.000 0.561 294 G N -0.829 107.976 108.800 0.008 0.000 2.162 294 G HA2 -0.385 3.576 3.960 0.001 0.000 0.260 294 G HA3 -0.385 3.576 3.960 0.001 0.000 0.260 294 G C 0.954 175.826 174.900 -0.046 0.000 0.976 294 G CA 0.682 45.765 45.100 -0.028 0.000 0.655 294 G HN 0.423 nan 8.290 nan 0.000 0.533 295 L N 2.154 123.369 121.223 -0.013 0.000 2.010 295 L HA -0.186 4.155 4.340 0.001 0.000 0.219 295 L C 2.683 179.523 176.870 -0.051 0.000 1.077 295 L CA 3.426 58.266 54.840 -0.000 0.000 0.773 295 L CB -1.033 41.062 42.059 0.060 0.000 0.892 295 L HN 0.768 nan 8.230 nan 0.000 0.436 296 N N -2.117 116.515 118.700 -0.114 0.000 2.258 296 N HA -0.203 4.538 4.740 0.001 0.000 0.187 296 N C 1.459 176.842 175.510 -0.212 0.000 1.012 296 N CA 1.633 54.553 53.050 -0.217 0.000 0.870 296 N CB -0.651 37.539 38.487 -0.496 0.000 0.977 296 N HN 0.312 nan 8.380 nan 0.000 0.434 297 S N -0.567 115.025 115.700 -0.179 0.000 2.489 297 S HA 0.146 4.617 4.470 0.001 0.000 0.228 297 S C 0.596 175.141 174.600 -0.092 0.000 0.995 297 S CA 0.160 58.275 58.200 -0.142 0.000 0.934 297 S CB -0.157 62.970 63.200 -0.121 0.000 0.771 297 S HN 0.288 nan 8.310 nan 0.000 0.522 298 M N 1.096 120.654 119.600 -0.069 0.000 2.245 298 M HA 0.144 4.625 4.480 0.001 0.000 0.344 298 M C 1.548 177.831 176.300 -0.028 0.000 1.170 298 M CA 0.065 55.338 55.300 -0.046 0.000 1.135 298 M CB 0.182 32.764 32.600 -0.030 0.000 1.574 298 M HN 0.215 nan 8.290 nan 0.000 0.452 299 G N 2.383 111.167 108.800 -0.026 0.000 2.887 299 G HA2 0.380 4.341 3.960 0.001 0.000 0.211 299 G HA3 0.380 4.341 3.960 0.001 0.000 0.211 299 G C 0.154 175.071 174.900 0.029 0.000 1.152 299 G CA 0.292 45.388 45.100 -0.006 0.000 0.769 299 G HN 0.629 nan 8.290 nan 0.000 0.541 300 V N -3.921 116.012 119.914 0.032 0.000 3.178 300 V HA 0.846 4.967 4.120 0.001 0.000 0.302 300 V C -0.643 175.504 176.094 0.088 0.000 1.262 300 V CA -1.310 61.050 62.300 0.100 0.000 1.030 300 V CB 1.259 33.161 31.823 0.132 0.000 1.074 300 V HN 0.394 nan 8.190 nan 0.000 0.438 301 A N 2.350 125.267 122.820 0.161 0.000 2.362 301 A HA 0.676 4.997 4.320 0.001 0.000 0.276 301 A C 0.773 178.419 177.584 0.104 0.000 1.153 301 A CA -0.513 51.570 52.037 0.077 0.000 0.813 301 A CB 0.225 19.296 19.000 0.119 0.000 1.081 301 A HN 1.133 nan 8.150 nan 0.000 0.507 302 L N 1.390 122.594 121.223 -0.033 0.000 2.291 302 L HA -0.075 4.266 4.340 0.001 0.000 0.214 302 L C 1.442 178.360 176.870 0.081 0.000 1.120 302 L CA 1.194 56.018 54.840 -0.026 0.000 0.799 302 L CB -0.355 41.637 42.059 -0.111 0.000 0.925 302 L HN 0.874 nan 8.230 nan 0.000 0.446 303 D N -1.361 119.052 120.400 0.022 0.000 2.328 303 D HA -0.051 4.590 4.640 0.001 0.000 0.221 303 D C 0.934 177.278 176.300 0.075 0.000 1.072 303 D CA -0.054 53.965 54.000 0.031 0.000 0.850 303 D CB -0.020 40.755 40.800 -0.041 0.000 0.922 303 D HN 0.002 nan 8.370 nan 0.000 0.516 304 S N 1.321 117.105 115.700 0.140 0.000 2.549 304 S HA 0.112 4.583 4.470 0.001 0.000 0.283 304 S C -1.232 173.340 174.600 -0.047 0.000 1.320 304 S CA -1.021 57.191 58.200 0.020 0.000 1.058 304 S CB 1.034 64.178 63.200 -0.094 0.000 0.882 304 S HN -0.051 nan 8.310 nan 0.000 0.498 305 P HA -0.086 nan 4.420 nan 0.000 0.225 305 P C 1.545 178.764 177.300 -0.135 0.000 1.148 305 P CA 0.979 64.041 63.100 -0.064 0.000 0.779 305 P CB -0.477 31.194 31.700 -0.048 0.000 0.780 306 V N -4.781 114.944 119.914 -0.315 0.000 2.759 306 V HA -0.079 4.042 4.120 0.001 0.000 0.256 306 V C 0.951 176.837 176.094 -0.346 0.000 1.080 306 V CA 1.064 63.123 62.300 -0.401 0.000 1.101 306 V CB -1.401 30.091 31.823 -0.551 0.000 0.698 306 V HN -0.227 nan 8.190 nan 0.000 0.477 307 F N 0.000 119.946 119.950 -0.006 0.000 2.286 307 F HA 0.000 4.528 4.527 0.001 0.000 0.279 307 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 307 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574