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 3mka_1_K DATA FIRST_RESID 4 DATA SEQUENCE PYFISPEQAM RERSELARKG IARAKSVVAL AYAGGVLFVA ENPSRSLQKI DATA SEQUENCE SELYDRVGFA AAGKFNEFDN LRRGGIQFAD TRGYAYDRRD VTGRQLANVY DATA SEQUENCE AQTLGTIFTE QAKPYEVELC VAEVAHYGET KRPELYRITY DGSIADEPHF DATA SEQUENCE VVMGGTTEPI ANALKESYAE NASLTDALRI AVAALRAGSX XXXXXXXXXX DATA SEQUENCE GVASLEVAVL DANRPRRAFR RITGSALQAL LV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.125 177.300 -0.292 0.000 1.155 4 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 4 P CB 0.000 31.469 31.700 -0.385 0.000 0.726 5 Y N 0.151 120.386 120.300 -0.108 0.000 2.623 5 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 5 Y C 0.631 176.520 175.900 -0.018 0.000 1.292 5 Y CA -0.223 57.861 58.100 -0.027 0.000 1.840 5 Y CB -0.606 37.839 38.460 -0.026 0.000 1.865 5 Y HN 0.084 nan 8.280 nan 0.000 0.440 6 F N 3.992 123.986 119.950 0.073 0.000 2.557 6 F HA 0.082 4.609 4.527 -0.000 0.000 0.384 6 F C 0.759 176.594 175.800 0.058 0.000 1.057 6 F CA -0.421 57.607 58.000 0.047 0.000 1.169 6 F CB -0.166 38.843 39.000 0.015 0.000 1.070 6 F HN 0.280 nan 8.300 nan 0.000 0.554 7 I N -0.003 120.726 120.570 0.266 0.000 3.206 7 I HA 0.723 4.893 4.170 -0.000 0.000 0.313 7 I C -0.318 175.880 176.117 0.135 0.000 1.103 7 I CA -1.068 60.332 61.300 0.168 0.000 0.985 7 I CB 2.003 40.069 38.000 0.109 0.000 1.240 7 I HN 0.381 nan 8.210 nan 0.000 0.464 8 S N 0.832 116.587 115.700 0.092 0.000 2.687 8 S HA 0.547 5.017 4.470 -0.000 0.000 0.283 8 S C -1.996 172.640 174.600 0.061 0.000 1.170 8 S CA -1.111 57.131 58.200 0.070 0.000 1.008 8 S CB 1.378 64.611 63.200 0.056 0.000 1.026 8 S HN 0.578 nan 8.310 nan 0.000 0.541 9 P HA -0.288 nan 4.420 nan 0.000 0.221 9 P C 1.523 178.858 177.300 0.059 0.000 1.160 9 P CA 2.397 65.528 63.100 0.052 0.000 0.933 9 P CB -0.148 31.581 31.700 0.047 0.000 0.793 10 E N 0.041 120.275 120.200 0.057 0.000 2.077 10 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 10 E C 1.933 178.572 176.600 0.065 0.000 0.989 10 E CA 1.169 57.606 56.400 0.062 0.000 0.800 10 E CB -0.969 28.762 29.700 0.052 0.000 0.746 10 E HN 0.444 nan 8.360 nan 0.000 0.452 11 Q N 0.578 120.412 119.800 0.057 0.000 2.269 11 Q HA 0.171 4.511 4.340 -0.000 0.000 0.201 11 Q C 2.338 178.365 176.000 0.045 0.000 0.946 11 Q CA 0.716 56.550 55.803 0.051 0.000 0.877 11 Q CB -0.089 28.676 28.738 0.046 0.000 0.963 11 Q HN 0.304 nan 8.270 nan 0.000 0.472 12 A N 1.991 124.836 122.820 0.043 0.000 1.883 12 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 12 A C 2.223 179.810 177.584 0.005 0.000 1.186 12 A CA 1.761 53.808 52.037 0.017 0.000 0.624 12 A CB -0.586 18.424 19.000 0.017 0.000 0.822 12 A HN 0.367 nan 8.150 nan 0.000 0.444 13 M N -2.068 117.565 119.600 0.055 0.000 2.132 13 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 13 M C 2.420 178.837 176.300 0.194 0.000 1.065 13 M CA 1.757 57.143 55.300 0.143 0.000 1.122 13 M CB -0.283 32.451 32.600 0.223 0.000 1.365 13 M HN 0.357 nan 8.290 nan 0.000 0.411 14 R N 0.787 121.364 120.500 0.128 0.000 2.080 14 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 14 R C 1.980 178.328 176.300 0.080 0.000 1.137 14 R CA 1.747 57.911 56.100 0.106 0.000 0.943 14 R CB -0.241 30.100 30.300 0.069 0.000 0.846 14 R HN 0.395 nan 8.270 nan 0.000 0.431 15 E N -0.286 119.940 120.200 0.043 0.000 2.038 15 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 15 E C 2.220 178.819 176.600 -0.001 0.000 1.000 15 E CA 1.435 57.839 56.400 0.007 0.000 0.803 15 E CB -0.163 29.529 29.700 -0.013 0.000 0.750 15 E HN 0.325 nan 8.360 nan 0.000 0.448 16 R N 0.592 121.085 120.500 -0.012 0.000 2.081 16 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 16 R C 2.658 178.986 176.300 0.047 0.000 1.131 16 R CA 1.198 57.267 56.100 -0.052 0.000 0.960 16 R CB -0.423 29.740 30.300 -0.228 0.000 0.856 16 R HN 0.012 nan 8.270 nan 0.000 0.436 17 S N 0.457 116.291 115.700 0.223 0.000 2.365 17 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 17 S C 1.803 176.418 174.600 0.025 0.000 1.039 17 S CA 1.372 59.766 58.200 0.325 0.000 1.033 17 S CB -0.084 63.352 63.200 0.395 0.000 0.887 17 S HN 0.255 nan 8.310 nan 0.000 0.447 18 E N 0.854 121.070 120.200 0.026 0.000 2.047 18 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 18 E C 2.166 178.724 176.600 -0.070 0.000 0.987 18 E CA 0.676 57.066 56.400 -0.016 0.000 0.799 18 E CB -0.703 28.995 29.700 -0.004 0.000 0.752 18 E HN 0.514 nan 8.360 nan 0.000 0.449 19 L N 0.517 121.697 121.223 -0.072 0.000 2.051 19 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 19 L C 2.255 179.048 176.870 -0.129 0.000 1.076 19 L CA 1.805 56.594 54.840 -0.085 0.000 0.758 19 L CB -0.233 41.781 42.059 -0.075 0.000 0.890 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 A N -0.438 122.241 122.820 -0.236 0.000 1.854 20 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 20 A C 2.379 179.761 177.584 -0.336 0.000 1.192 20 A CA 1.502 53.297 52.037 -0.404 0.000 0.611 20 A CB -0.674 17.713 19.000 -1.021 0.000 0.832 20 A HN 0.446 nan 8.150 nan 0.000 0.442 21 R N 0.001 120.307 120.500 -0.323 0.000 2.112 21 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 21 R C 2.209 178.479 176.300 -0.049 0.000 1.137 21 R CA 2.247 58.285 56.100 -0.105 0.000 0.944 21 R CB -0.314 29.978 30.300 -0.014 0.000 0.857 21 R HN 0.548 nan 8.270 nan 0.000 0.435 22 K N -0.976 119.392 120.400 -0.054 0.000 2.001 22 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 22 K C 2.105 178.691 176.600 -0.022 0.000 1.050 22 K CA 1.669 57.938 56.287 -0.030 0.000 0.934 22 K CB -0.593 31.887 32.500 -0.033 0.000 0.718 22 K HN 0.414 nan 8.250 nan 0.000 0.443 23 G N 1.432 110.210 108.800 -0.036 0.000 2.505 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 23 G C 1.511 176.418 174.900 0.012 0.000 1.145 23 G CA 1.374 46.464 45.100 -0.016 0.000 0.761 23 G HN 0.199 nan 8.290 nan 0.000 0.571 24 I N 1.294 121.871 120.570 0.012 0.000 2.163 24 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 24 I C 3.343 179.482 176.117 0.037 0.000 1.081 24 I CA 0.910 62.235 61.300 0.043 0.000 1.353 24 I CB -0.451 37.584 38.000 0.058 0.000 1.054 24 I HN 0.239 nan 8.210 nan 0.000 0.407 25 A N 1.034 123.869 122.820 0.025 0.000 1.915 25 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 25 A C 2.387 179.983 177.584 0.021 0.000 1.198 25 A CA 2.366 54.416 52.037 0.022 0.000 0.647 25 A CB -0.857 18.151 19.000 0.014 0.000 0.825 25 A HN 0.451 nan 8.150 nan 0.000 0.456 26 R N -0.538 119.973 120.500 0.018 0.000 2.339 26 R HA 0.252 4.592 4.340 -0.000 0.000 0.199 26 R C 0.607 176.925 176.300 0.030 0.000 1.018 26 R CA 0.627 56.739 56.100 0.019 0.000 1.036 26 R CB -0.318 29.989 30.300 0.011 0.000 0.899 26 R HN 0.523 nan 8.270 nan 0.000 0.473 27 A N 0.757 123.602 122.820 0.042 0.000 2.281 27 A HA 0.443 4.763 4.320 -0.000 0.000 0.329 27 A C -0.697 176.919 177.584 0.053 0.000 1.122 27 A CA -0.887 51.186 52.037 0.061 0.000 0.850 27 A CB 0.726 19.782 19.000 0.094 0.000 1.207 27 A HN 0.274 nan 8.150 nan 0.000 0.495 28 K N 0.379 120.816 120.400 0.063 0.000 2.344 28 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 28 K C -0.017 176.605 176.600 0.038 0.000 0.988 28 K CA 0.337 56.654 56.287 0.050 0.000 0.909 28 K CB 0.133 32.670 32.500 0.062 0.000 0.968 28 K HN 0.431 nan 8.250 nan 0.000 0.505 29 S N -0.228 115.488 115.700 0.026 0.000 2.621 29 S HA 0.685 5.155 4.470 -0.000 0.000 0.302 29 S C -0.989 173.618 174.600 0.012 0.000 1.093 29 S CA -0.976 57.233 58.200 0.015 0.000 1.017 29 S CB 1.437 64.645 63.200 0.013 0.000 1.077 29 S HN 0.323 nan 8.310 nan 0.000 0.517 30 V N 1.567 121.485 119.914 0.005 0.000 2.841 30 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 30 V C -0.725 175.389 176.094 0.033 0.000 1.090 30 V CA -0.946 61.365 62.300 0.018 0.000 0.930 30 V CB 1.503 33.320 31.823 -0.010 0.000 1.014 30 V HN 0.762 nan 8.190 nan 0.000 0.425 31 V N -0.097 119.849 119.914 0.053 0.000 2.876 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.229 175.895 176.094 0.050 0.000 1.085 31 V CA -0.811 61.515 62.300 0.043 0.000 0.945 31 V CB 1.676 33.498 31.823 -0.002 0.000 1.017 31 V HN 1.548 nan 8.190 nan 0.000 0.428 32 A N 4.938 127.764 122.820 0.009 0.000 2.381 32 A HA 0.948 5.268 4.320 -0.000 0.000 0.299 32 A C -1.192 176.326 177.584 -0.109 0.000 1.049 32 A CA -0.582 51.364 52.037 -0.152 0.000 0.715 32 A CB 1.421 20.325 19.000 -0.161 0.000 1.222 32 A HN 1.867 nan 8.150 nan 0.000 0.428 33 L N -0.096 121.041 121.223 -0.143 0.000 2.434 33 L HA 0.952 5.292 4.340 -0.000 0.000 0.260 33 L C 0.114 176.986 176.870 0.003 0.000 0.983 33 L CA -1.414 53.389 54.840 -0.061 0.000 0.820 33 L CB 0.583 42.608 42.059 -0.057 0.000 1.361 33 L HN 0.920 nan 8.230 nan 0.000 0.410 34 A N 1.754 124.596 122.820 0.037 0.000 2.462 34 A HA 0.617 4.937 4.320 -0.000 0.000 0.243 34 A C -0.689 177.097 177.584 0.337 0.000 1.076 34 A CA 0.335 52.454 52.037 0.137 0.000 0.773 34 A CB -0.194 18.884 19.000 0.131 0.000 1.010 34 A HN 1.296 nan 8.150 nan 0.000 0.493 35 Y N -1.763 118.595 120.300 0.096 0.000 2.705 35 Y HA 0.592 5.142 4.550 -0.000 0.000 0.332 35 Y C 0.775 176.703 175.900 0.047 0.000 1.221 35 Y CA -0.346 57.808 58.100 0.091 0.000 1.059 35 Y CB 0.776 39.271 38.460 0.058 0.000 1.298 35 Y HN 0.727 nan 8.280 nan 0.000 0.459 36 A N 1.173 123.998 122.820 0.008 0.000 1.940 36 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 36 A C 1.980 179.292 177.584 -0.453 0.000 1.176 36 A CA 2.134 54.094 52.037 -0.127 0.000 0.631 36 A CB -1.674 17.359 19.000 0.054 0.000 0.814 36 A HN 1.350 nan 8.150 nan 0.000 0.446 37 G N -2.006 106.190 108.800 -1.007 0.000 2.470 37 G HA2 0.310 4.270 3.960 -0.000 0.000 0.220 37 G HA3 0.310 4.270 3.960 -0.000 0.000 0.220 37 G C 1.100 175.348 174.900 -1.087 0.000 1.121 37 G CA 1.216 45.782 45.100 -0.889 0.000 0.766 37 G HN 1.626 nan 8.290 nan 0.000 0.553 38 G N -1.660 106.216 108.800 -1.539 0.000 2.145 38 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.203 38 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.203 38 G C -0.798 173.859 174.900 -0.405 0.000 1.096 38 G CA -0.093 44.628 45.100 -0.631 0.000 1.282 38 G HN 0.742 nan 8.290 nan 0.000 0.474 39 V N 1.339 121.217 119.914 -0.060 0.000 2.540 39 V HA 0.747 4.867 4.120 -0.000 0.000 0.302 39 V C -0.517 175.617 176.094 0.067 0.000 1.035 39 V CA -0.533 61.781 62.300 0.023 0.000 0.873 39 V CB 1.523 33.254 31.823 -0.153 0.000 0.992 39 V HN 0.930 nan 8.190 nan 0.000 0.428 40 L N 4.875 126.070 121.223 -0.047 0.000 2.317 40 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 40 L C -1.314 175.336 176.870 -0.367 0.000 1.024 40 L CA 0.099 54.845 54.840 -0.157 0.000 0.810 40 L CB 1.321 43.276 42.059 -0.172 0.000 1.240 40 L HN 0.455 nan 8.230 nan 0.000 0.427 41 F N 4.768 124.732 119.950 0.023 0.000 2.449 41 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 41 F C -0.402 175.399 175.800 0.001 0.000 1.127 41 F CA -0.650 57.364 58.000 0.025 0.000 0.975 41 F CB 1.968 41.006 39.000 0.062 0.000 1.146 41 F HN 0.123 nan 8.300 nan 0.000 0.444 42 V N 2.950 122.963 119.914 0.165 0.000 2.577 42 V HA 0.895 5.015 4.120 -0.000 0.000 0.303 42 V C -0.611 175.531 176.094 0.081 0.000 1.042 42 V CA -0.862 61.492 62.300 0.091 0.000 0.872 42 V CB 1.550 33.390 31.823 0.028 0.000 0.998 42 V HN 0.869 nan 8.190 nan 0.000 0.423 43 A N 3.547 126.409 122.820 0.070 0.000 2.475 43 A HA 0.817 5.137 4.320 -0.000 0.000 0.301 43 A C -0.479 177.131 177.584 0.043 0.000 1.059 43 A CA -0.779 51.289 52.037 0.052 0.000 0.710 43 A CB 1.377 20.408 19.000 0.050 0.000 1.288 43 A HN 0.950 nan 8.150 nan 0.000 0.408 44 E N 1.823 122.044 120.200 0.035 0.000 2.180 44 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 44 E C -0.770 175.855 176.600 0.042 0.000 1.061 44 E CA -0.574 55.845 56.400 0.031 0.000 0.861 44 E CB 0.806 30.520 29.700 0.023 0.000 1.056 44 E HN 0.403 nan 8.360 nan 0.000 0.407 45 N N 4.628 123.352 118.700 0.041 0.000 2.599 45 N HA 0.179 4.919 4.740 -0.000 0.000 0.283 45 N C -2.412 173.117 175.510 0.032 0.000 1.160 45 N CA -1.914 51.165 53.050 0.048 0.000 0.869 45 N CB 1.918 40.446 38.487 0.068 0.000 1.448 45 N HN 0.173 nan 8.380 nan 0.000 0.535 46 P HA -0.053 nan 4.420 nan 0.000 0.216 46 P C 0.421 177.724 177.300 0.005 0.000 1.153 46 P CA 0.794 63.901 63.100 0.011 0.000 0.844 46 P CB 0.235 31.938 31.700 0.005 0.000 0.787 47 S N -0.464 115.235 115.700 -0.002 0.000 2.568 47 S HA 0.027 4.497 4.470 -0.000 0.000 0.282 47 S C 1.230 175.831 174.600 0.000 0.000 1.338 47 S CA -0.295 57.895 58.200 -0.017 0.000 1.045 47 S CB 0.327 63.496 63.200 -0.052 0.000 0.873 47 S HN -0.036 nan 8.310 nan 0.000 0.516 48 R N 2.073 122.571 120.500 -0.004 0.000 2.308 48 R HA 0.238 4.578 4.340 -0.000 0.000 0.202 48 R C 1.170 177.479 176.300 0.015 0.000 0.898 48 R CA 0.542 56.648 56.100 0.011 0.000 1.046 48 R CB -0.018 30.287 30.300 0.008 0.000 1.026 48 R HN 0.618 nan 8.270 nan 0.000 0.512 49 S N -0.176 115.520 115.700 -0.006 0.000 2.524 49 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 49 S C 0.071 174.671 174.600 -0.000 0.000 1.040 49 S CA -0.263 57.936 58.200 -0.002 0.000 0.915 49 S CB 0.617 63.801 63.200 -0.026 0.000 0.831 49 S HN 0.121 nan 8.310 nan 0.000 0.492 50 L N 4.052 125.248 121.223 -0.046 0.000 2.262 50 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 50 L C 0.245 177.206 176.870 0.150 0.000 1.035 50 L CA -0.617 54.182 54.840 -0.068 0.000 0.820 50 L CB 0.783 42.558 42.059 -0.473 0.000 1.204 50 L HN 0.263 nan 8.230 nan 0.000 0.424 51 Q N 3.173 123.164 119.800 0.319 0.000 2.306 51 Q HA 0.302 4.642 4.340 -0.000 0.000 0.241 51 Q C -0.563 175.722 176.000 0.476 0.000 0.948 51 Q CA -0.468 55.531 55.803 0.327 0.000 0.886 51 Q CB 1.845 30.746 28.738 0.272 0.000 1.227 51 Q HN 0.603 nan 8.270 nan 0.000 0.457 52 K N 1.476 122.053 120.400 0.295 0.000 2.481 52 K HA 0.380 4.700 4.320 -0.000 0.000 0.210 52 K C -0.218 176.361 176.600 -0.036 0.000 1.161 52 K CA 0.018 56.392 56.287 0.145 0.000 1.023 52 K CB 0.949 33.482 32.500 0.055 0.000 0.971 52 K HN 0.559 nan 8.250 nan 0.000 0.577 53 I N 0.978 121.583 120.570 0.059 0.000 2.447 53 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 53 I C -0.662 175.507 176.117 0.086 0.000 1.023 53 I CA -0.506 60.778 61.300 -0.027 0.000 1.083 53 I CB 2.138 40.130 38.000 -0.013 0.000 1.245 53 I HN -0.128 nan 8.210 nan 0.000 0.434 54 S N 3.491 119.195 115.700 0.007 0.000 2.651 54 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 54 S C -1.004 173.267 174.600 -0.549 0.000 1.148 54 S CA -0.741 57.314 58.200 -0.242 0.000 0.837 54 S CB 2.443 65.596 63.200 -0.078 0.000 1.138 54 S HN 0.675 nan 8.310 nan 0.000 0.478 55 E N 1.023 120.689 120.200 -0.889 0.000 2.259 55 E HA 0.361 4.711 4.350 -0.000 0.000 0.281 55 E C -0.085 176.388 176.600 -0.211 0.000 1.027 55 E CA -0.323 55.695 56.400 -0.637 0.000 0.838 55 E CB 0.465 29.774 29.700 -0.650 0.000 1.066 55 E HN 0.529 nan 8.360 nan 0.000 0.401 56 L N 3.664 124.874 121.223 -0.022 0.000 2.356 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.193 56 L C 0.277 177.267 176.870 0.200 0.000 1.087 56 L CA 0.229 55.109 54.840 0.066 0.000 0.817 56 L CB 0.198 42.343 42.059 0.144 0.000 1.035 56 L HN 0.612 nan 8.230 nan 0.000 0.482 57 Y N -0.647 119.678 120.300 0.042 0.000 2.889 57 Y HA 0.164 4.714 4.550 -0.000 0.000 0.317 57 Y C 0.797 176.746 175.900 0.082 0.000 1.414 57 Y CA -1.112 57.024 58.100 0.060 0.000 1.091 57 Y CB 0.581 39.089 38.460 0.080 0.000 1.358 57 Y HN -0.052 nan 8.280 nan 0.000 0.487 58 D N 0.330 120.594 120.400 -0.227 0.000 2.177 58 D HA -0.194 4.446 4.640 -0.000 0.000 0.189 58 D C 0.861 177.205 176.300 0.074 0.000 1.002 58 D CA 1.937 55.886 54.000 -0.086 0.000 0.845 58 D CB 0.072 40.833 40.800 -0.066 0.000 0.960 58 D HN 0.395 nan 8.370 nan 0.000 0.447 59 R N -0.166 120.398 120.500 0.106 0.000 2.613 59 R HA 0.279 4.619 4.340 -0.000 0.000 0.361 59 R C -0.505 175.883 176.300 0.148 0.000 1.072 59 R CA -0.055 56.092 56.100 0.079 0.000 1.089 59 R CB 1.460 31.696 30.300 -0.107 0.000 1.343 59 R HN 0.002 nan 8.270 nan 0.000 0.571 60 V N 0.525 120.568 119.914 0.215 0.000 2.483 60 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 60 V C 0.337 176.595 176.094 0.272 0.000 1.027 60 V CA -0.902 61.548 62.300 0.250 0.000 0.855 60 V CB 1.794 33.768 31.823 0.252 0.000 0.995 60 V HN 0.318 nan 8.190 nan 0.000 0.424 61 G N 2.840 111.846 108.800 0.343 0.000 2.471 61 G HA2 0.736 4.696 3.960 -0.000 0.000 0.332 61 G HA3 0.736 4.696 3.960 -0.000 0.000 0.332 61 G C -1.630 173.434 174.900 0.274 0.000 1.176 61 G CA -0.527 44.767 45.100 0.323 0.000 0.949 61 G HN 0.541 nan 8.290 nan 0.000 0.488 62 F N 0.775 120.636 119.950 -0.148 0.000 2.556 62 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 62 F C -0.310 175.266 175.800 -0.375 0.000 1.106 62 F CA -0.786 57.116 58.000 -0.164 0.000 0.911 62 F CB 2.112 41.063 39.000 -0.082 0.000 1.190 62 F HN 0.747 nan 8.300 nan 0.000 0.448 63 A N 4.169 126.465 122.820 -0.875 0.000 2.455 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.300 63 A C -1.707 175.297 177.584 -0.966 0.000 1.040 63 A CA -0.098 51.484 52.037 -0.759 0.000 0.697 63 A CB 1.334 20.129 19.000 -0.341 0.000 1.265 63 A HN 1.579 nan 8.150 nan 0.000 0.407 64 A N 0.384 122.657 122.820 -0.912 0.000 2.566 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.292 64 A C -0.507 176.609 177.584 -0.780 0.000 1.112 64 A CA -0.103 51.376 52.037 -0.930 0.000 0.707 64 A CB 1.462 19.723 19.000 -1.233 0.000 1.302 64 A HN 2.601 nan 8.150 nan 0.000 0.409 65 A N -0.492 122.039 122.820 -0.481 0.000 2.486 65 A HA 0.993 5.313 4.320 -0.000 0.000 0.300 65 A C 0.138 177.763 177.584 0.069 0.000 1.048 65 A CA 0.279 52.218 52.037 -0.163 0.000 0.696 65 A CB 1.198 20.154 19.000 -0.073 0.000 1.278 65 A HN 2.843 nan 8.150 nan 0.000 0.405 66 G N 0.559 109.519 108.800 0.268 0.000 2.260 66 G HA2 0.236 4.196 3.960 -0.000 0.000 0.250 66 G HA3 0.236 4.196 3.960 -0.000 0.000 0.250 66 G C -0.744 174.364 174.900 0.347 0.000 1.340 66 G CA -0.399 44.869 45.100 0.279 0.000 1.056 66 G HN 0.853 nan 8.290 nan 0.000 0.471 67 K N 0.437 120.959 120.400 0.203 0.000 2.378 67 K HA 0.401 4.721 4.320 -0.000 0.000 0.288 67 K C 1.225 177.726 176.600 -0.164 0.000 1.057 67 K CA -0.267 56.050 56.287 0.050 0.000 0.971 67 K CB 0.191 32.665 32.500 -0.043 0.000 0.975 67 K HN 0.420 nan 8.250 nan 0.000 0.475 68 F N 5.252 124.919 119.950 -0.472 0.000 2.025 68 F HA -0.355 4.172 4.527 -0.000 0.000 0.297 68 F C 1.716 177.073 175.800 -0.739 0.000 1.132 68 F CA 2.690 60.076 58.000 -1.024 0.000 1.191 68 F CB -0.471 38.222 39.000 -0.511 0.000 0.963 68 F HN 0.859 nan 8.300 nan 0.000 0.481 69 N N -0.500 118.063 118.700 -0.228 0.000 2.184 69 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 69 N C 1.498 176.832 175.510 -0.293 0.000 1.011 69 N CA 1.929 54.830 53.050 -0.247 0.000 0.867 69 N CB -0.689 37.756 38.487 -0.071 0.000 0.993 69 N HN 0.553 nan 8.380 nan 0.000 0.433 70 E N -0.542 119.489 120.200 -0.281 0.000 2.158 70 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 70 E C 1.228 177.925 176.600 0.162 0.000 0.982 70 E CA 1.027 57.359 56.400 -0.115 0.000 0.823 70 E CB -0.097 29.363 29.700 -0.400 0.000 0.766 70 E HN 0.740 nan 8.360 nan 0.000 0.468 71 F N -0.353 119.613 119.950 0.026 0.000 2.698 71 F HA 0.242 4.769 4.527 -0.000 0.000 0.295 71 F C 1.454 177.235 175.800 -0.032 0.000 1.124 71 F CA 0.255 58.303 58.000 0.080 0.000 1.426 71 F CB -0.346 38.717 39.000 0.105 0.000 1.120 71 F HN -0.167 nan 8.300 nan 0.000 0.583 72 D N 0.688 120.882 120.400 -0.343 0.000 2.149 72 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 72 D C 2.065 178.274 176.300 -0.152 0.000 0.972 72 D CA 1.247 55.024 54.000 -0.371 0.000 0.835 72 D CB -0.339 39.943 40.800 -0.864 0.000 0.966 72 D HN 0.195 nan 8.370 nan 0.000 0.476 73 N N -0.214 118.429 118.700 -0.094 0.000 2.069 73 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 73 N C 1.664 177.203 175.510 0.049 0.000 1.031 73 N CA 0.807 53.862 53.050 0.010 0.000 0.852 73 N CB -0.150 38.403 38.487 0.110 0.000 1.018 73 N HN 0.178 nan 8.380 nan 0.000 0.423 74 L N 1.705 122.999 121.223 0.119 0.000 2.083 74 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 74 L C 2.547 179.439 176.870 0.036 0.000 1.083 74 L CA 1.162 56.099 54.840 0.162 0.000 0.752 74 L CB -1.009 41.168 42.059 0.197 0.000 0.899 74 L HN 0.186 nan 8.230 nan 0.000 0.433 75 R N -0.305 120.073 120.500 -0.204 0.000 2.081 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 75 R C 2.385 178.515 176.300 -0.283 0.000 1.131 75 R CA 1.295 57.029 56.100 -0.609 0.000 0.960 75 R CB -0.011 29.959 30.300 -0.550 0.000 0.856 75 R HN 0.319 nan 8.270 nan 0.000 0.436 76 R N -0.796 119.619 120.500 -0.143 0.000 2.073 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 76 R C 2.390 178.662 176.300 -0.046 0.000 1.134 76 R CA 1.321 57.372 56.100 -0.081 0.000 0.952 76 R CB -0.572 29.696 30.300 -0.054 0.000 0.850 76 R HN 0.333 nan 8.270 nan 0.000 0.433 77 G N 0.247 109.034 108.800 -0.022 0.000 2.471 77 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 77 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 77 G C 1.392 176.272 174.900 -0.034 0.000 1.125 77 G CA 0.706 45.800 45.100 -0.010 0.000 0.775 77 G HN 0.451 nan 8.290 nan 0.000 0.548 78 G N 0.882 109.647 108.800 -0.058 0.000 2.408 78 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 78 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 78 G C 1.698 176.590 174.900 -0.013 0.000 1.156 78 G CA 0.403 45.430 45.100 -0.120 0.000 0.793 78 G HN 0.416 nan 8.290 nan 0.000 0.535 79 I N 0.424 120.977 120.570 -0.029 0.000 2.286 79 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 79 I C 2.982 179.116 176.117 0.029 0.000 1.115 79 I CA 1.086 62.392 61.300 0.010 0.000 1.392 79 I CB -0.121 37.864 38.000 -0.026 0.000 1.065 79 I HN 0.247 nan 8.210 nan 0.000 0.418 80 Q N -0.239 119.572 119.800 0.018 0.000 2.119 80 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 80 Q C 2.153 178.170 176.000 0.029 0.000 0.972 80 Q CA 1.598 57.410 55.803 0.015 0.000 0.847 80 Q CB -0.183 28.562 28.738 0.011 0.000 0.903 80 Q HN 0.490 nan 8.270 nan 0.000 0.433 81 F N 1.027 120.910 119.950 -0.111 0.000 2.146 81 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 81 F C 2.089 177.800 175.800 -0.148 0.000 1.096 81 F CA 1.170 59.092 58.000 -0.129 0.000 1.275 81 F CB -0.140 38.752 39.000 -0.181 0.000 1.008 81 F HN -0.008 nan 8.300 nan 0.000 0.480 82 A N 0.089 122.909 122.820 0.000 0.000 1.873 82 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 82 A C 1.955 179.309 177.584 -0.383 0.000 1.186 82 A CA 1.890 53.766 52.037 -0.268 0.000 0.616 82 A CB -1.060 17.824 19.000 -0.194 0.000 0.823 82 A HN 0.408 nan 8.150 nan 0.000 0.442 83 D N -0.448 119.905 120.400 -0.079 0.000 2.104 83 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 83 D C 2.033 178.324 176.300 -0.016 0.000 0.994 83 D CA 1.936 55.978 54.000 0.072 0.000 0.830 83 D CB -0.639 40.209 40.800 0.081 0.000 0.959 83 D HN 0.395 nan 8.370 nan 0.000 0.452 84 T N 0.769 115.260 114.554 -0.105 0.000 2.788 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 84 T C 1.873 176.490 174.700 -0.137 0.000 1.044 84 T CA 0.788 62.823 62.100 -0.108 0.000 1.139 84 T CB 0.115 68.890 68.868 -0.154 0.000 0.867 84 T HN 0.099 nan 8.240 nan 0.000 0.454 85 R N 0.605 120.930 120.500 -0.292 0.000 2.153 85 R HA 0.102 4.442 4.340 -0.000 0.000 0.218 85 R C 2.721 179.008 176.300 -0.023 0.000 1.072 85 R CA 0.966 56.948 56.100 -0.197 0.000 0.990 85 R CB -0.781 29.274 30.300 -0.408 0.000 0.889 85 R HN 0.443 nan 8.270 nan 0.000 0.452 86 G N -0.587 108.162 108.800 -0.086 0.000 2.650 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.214 86 G C 1.144 176.140 174.900 0.160 0.000 1.136 86 G CA 0.045 45.188 45.100 0.071 0.000 0.789 86 G HN 0.287 nan 8.290 nan 0.000 0.536 87 Y N 1.305 121.593 120.300 -0.021 0.000 2.389 87 Y HA 0.393 4.943 4.550 -0.000 0.000 0.292 87 Y C 2.669 178.500 175.900 -0.115 0.000 1.117 87 Y CA 0.663 58.739 58.100 -0.040 0.000 1.195 87 Y CB -0.017 38.413 38.460 -0.050 0.000 1.076 87 Y HN 0.166 nan 8.280 nan 0.000 0.548 88 A N -1.232 121.486 122.820 -0.171 0.000 2.119 88 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 88 A C 0.414 177.548 177.584 -0.749 0.000 1.153 88 A CA 1.142 52.886 52.037 -0.488 0.000 0.692 88 A CB -0.512 18.146 19.000 -0.571 0.000 0.799 88 A HN 0.535 nan 8.150 nan 0.000 0.458 89 Y N -1.854 118.381 120.300 -0.107 0.000 2.794 89 Y HA 0.527 5.077 4.550 -0.000 0.000 0.215 89 Y C -0.148 175.711 175.900 -0.069 0.000 2.025 89 Y CA -0.624 57.424 58.100 -0.086 0.000 1.160 89 Y CB 0.125 38.541 38.460 -0.072 0.000 1.306 89 Y HN 0.135 nan 8.280 nan 0.000 0.472 90 D N -1.300 119.211 120.400 0.185 0.000 2.547 90 D HA 0.363 5.003 4.640 -0.000 0.000 0.231 90 D C 0.339 176.729 176.300 0.148 0.000 1.099 90 D CA -0.510 53.554 54.000 0.107 0.000 0.901 90 D CB 1.585 42.426 40.800 0.069 0.000 1.478 90 D HN 0.286 nan 8.370 nan 0.000 0.471 91 R N 0.827 121.440 120.500 0.189 0.000 2.154 91 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 91 R C 1.438 177.921 176.300 0.305 0.000 1.155 91 R CA 1.101 57.402 56.100 0.336 0.000 0.979 91 R CB -0.118 30.343 30.300 0.268 0.000 0.869 91 R HN 0.244 nan 8.270 nan 0.000 0.452 92 R N 0.716 121.309 120.500 0.154 0.000 2.307 92 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 92 R C 0.848 177.210 176.300 0.103 0.000 1.000 92 R CA 0.853 57.008 56.100 0.090 0.000 1.023 92 R CB 0.088 30.353 30.300 -0.058 0.000 0.908 92 R HN 0.219 nan 8.270 nan 0.000 0.473 93 D N -0.930 119.519 120.400 0.082 0.000 2.350 93 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 93 D C -0.371 175.925 176.300 -0.008 0.000 1.031 93 D CA 0.283 54.288 54.000 0.008 0.000 0.861 93 D CB 0.587 41.353 40.800 -0.057 0.000 0.926 93 D HN -0.057 nan 8.370 nan 0.000 0.520 94 V N 2.137 122.066 119.914 0.025 0.000 2.455 94 V HA 0.165 4.285 4.120 -0.000 0.000 0.273 94 V C 0.749 176.884 176.094 0.067 0.000 1.045 94 V CA 0.045 62.313 62.300 -0.053 0.000 0.976 94 V CB 1.088 32.715 31.823 -0.328 0.000 0.993 94 V HN 0.137 nan 8.190 nan 0.000 0.475 95 T N 1.513 116.097 114.554 0.050 0.000 2.924 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 95 T C 1.202 175.942 174.700 0.066 0.000 1.045 95 T CA -0.000 62.147 62.100 0.079 0.000 1.015 95 T CB 1.903 70.806 68.868 0.060 0.000 1.103 95 T HN 0.598 nan 8.240 nan 0.000 0.496 96 G N 0.640 109.498 108.800 0.095 0.000 2.418 96 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 96 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 96 G C 1.432 176.276 174.900 -0.094 0.000 1.158 96 G CA 0.676 45.833 45.100 0.094 0.000 0.771 96 G HN 0.858 nan 8.290 nan 0.000 0.545 97 R N 0.204 120.633 120.500 -0.119 0.000 2.103 97 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 97 R C 2.631 178.767 176.300 -0.273 0.000 1.142 97 R CA 2.003 57.894 56.100 -0.349 0.000 0.960 97 R CB -0.291 29.944 30.300 -0.108 0.000 0.858 97 R HN 0.478 nan 8.270 nan 0.000 0.439 98 Q N -0.240 119.487 119.800 -0.121 0.000 2.079 98 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 98 Q C 2.149 178.031 176.000 -0.196 0.000 0.974 98 Q CA 0.901 56.655 55.803 -0.082 0.000 0.840 98 Q CB 0.032 28.814 28.738 0.074 0.000 0.898 98 Q HN 0.261 nan 8.270 nan 0.000 0.430 99 L N 0.319 121.448 121.223 -0.157 0.000 2.046 99 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 99 L C 2.324 179.022 176.870 -0.287 0.000 1.077 99 L CA 1.865 56.534 54.840 -0.285 0.000 0.747 99 L CB -1.523 40.501 42.059 -0.059 0.000 0.896 99 L HN 0.219 nan 8.230 nan 0.000 0.432 100 A N -0.272 122.436 122.820 -0.188 0.000 1.902 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 100 A C 2.143 179.626 177.584 -0.168 0.000 1.181 100 A CA 1.727 53.682 52.037 -0.136 0.000 0.623 100 A CB -0.646 18.079 19.000 -0.457 0.000 0.818 100 A HN 0.458 nan 8.150 nan 0.000 0.443 101 N N 0.318 118.867 118.700 -0.252 0.000 2.223 101 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 101 N C 1.614 176.986 175.510 -0.230 0.000 1.016 101 N CA 1.682 54.611 53.050 -0.203 0.000 0.863 101 N CB -0.250 38.127 38.487 -0.183 0.000 0.983 101 N HN 0.236 nan 8.380 nan 0.000 0.429 102 V N 0.269 119.949 119.914 -0.389 0.000 2.323 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 102 V C 1.820 177.709 176.094 -0.341 0.000 1.041 102 V CA 1.198 63.182 62.300 -0.527 0.000 1.025 102 V CB -0.817 30.348 31.823 -1.097 0.000 0.656 102 V HN 0.184 nan 8.190 nan 0.000 0.451 103 Y N 1.006 121.170 120.300 -0.226 0.000 2.165 103 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 103 Y C 2.577 178.408 175.900 -0.114 0.000 1.155 103 Y CA 1.083 59.103 58.100 -0.133 0.000 1.164 103 Y CB -1.292 37.130 38.460 -0.064 0.000 0.978 103 Y HN 0.185 nan 8.280 nan 0.000 0.513 104 A N -0.239 122.607 122.820 0.043 0.000 1.873 104 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 104 A C 2.172 179.734 177.584 -0.037 0.000 1.193 104 A CA 2.261 54.287 52.037 -0.018 0.000 0.629 104 A CB -0.980 17.991 19.000 -0.049 0.000 0.826 104 A HN 0.451 nan 8.150 nan 0.000 0.447 105 Q N -0.903 118.859 119.800 -0.064 0.000 2.135 105 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 105 Q C 2.221 178.195 176.000 -0.043 0.000 0.981 105 Q CA 2.368 58.135 55.803 -0.060 0.000 0.856 105 Q CB -0.436 28.251 28.738 -0.085 0.000 0.902 105 Q HN 0.751 nan 8.270 nan 0.000 0.425 106 T N 0.267 114.792 114.554 -0.048 0.000 2.668 106 T HA -0.109 4.240 4.350 -0.000 0.000 0.262 106 T C 1.740 176.420 174.700 -0.034 0.000 1.045 106 T CA 1.172 63.247 62.100 -0.041 0.000 1.152 106 T CB -0.361 68.489 68.868 -0.029 0.000 0.864 106 T HN 0.182 nan 8.240 nan 0.000 0.419 107 L N 0.891 122.107 121.223 -0.011 0.000 2.042 107 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 107 L C 3.029 179.934 176.870 0.057 0.000 1.076 107 L CA 1.378 56.222 54.840 0.005 0.000 0.749 107 L CB -1.014 41.056 42.059 0.018 0.000 0.893 107 L HN 0.401 nan 8.230 nan 0.000 0.432 108 G N -1.139 107.671 108.800 0.018 0.000 2.442 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 108 G C 1.586 176.547 174.900 0.101 0.000 1.141 108 G CA 1.389 46.512 45.100 0.037 0.000 0.763 108 G HN 0.296 nan 8.290 nan 0.000 0.554 109 T N 0.964 115.553 114.554 0.058 0.000 2.851 109 T HA 0.077 4.427 4.350 -0.000 0.000 0.262 109 T C 2.409 177.157 174.700 0.079 0.000 1.043 109 T CA 0.522 62.658 62.100 0.059 0.000 1.140 109 T CB -0.076 68.804 68.868 0.019 0.000 0.872 109 T HN 0.236 nan 8.240 nan 0.000 0.446 110 I N 0.569 121.175 120.570 0.060 0.000 2.163 110 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 110 I C 2.124 178.333 176.117 0.153 0.000 1.085 110 I CA 1.428 62.769 61.300 0.067 0.000 1.347 110 I CB -0.417 37.559 38.000 -0.039 0.000 1.044 110 I HN 0.159 nan 8.210 nan 0.000 0.408 111 F N 1.687 121.681 119.950 0.073 0.000 2.091 111 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 111 F C 2.574 178.425 175.800 0.086 0.000 1.103 111 F CA 2.253 60.321 58.000 0.114 0.000 1.228 111 F CB -0.486 38.586 39.000 0.119 0.000 0.984 111 F HN -0.043 nan 8.300 nan 0.000 0.477 112 T N -0.388 114.279 114.554 0.188 0.000 2.812 112 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 112 T C 1.405 176.115 174.700 0.017 0.000 1.042 112 T CA 1.441 63.595 62.100 0.090 0.000 1.140 112 T CB -0.108 68.843 68.868 0.138 0.000 0.870 112 T HN 0.221 nan 8.240 nan 0.000 0.445 113 E N 0.881 121.099 120.200 0.032 0.000 2.481 113 E HA 0.221 4.571 4.350 -0.000 0.000 0.198 113 E C 0.418 177.028 176.600 0.016 0.000 1.027 113 E CA 0.055 56.467 56.400 0.020 0.000 0.900 113 E CB 0.453 30.170 29.700 0.029 0.000 0.993 113 E HN 0.548 nan 8.360 nan 0.000 0.482 114 Q N -0.380 119.428 119.800 0.012 0.000 2.257 114 Q HA 0.539 4.879 4.340 -0.000 0.000 0.262 114 Q C 0.711 176.705 176.000 -0.009 0.000 0.997 114 Q CA -0.302 55.517 55.803 0.027 0.000 0.873 114 Q CB 1.977 30.768 28.738 0.089 0.000 1.312 114 Q HN 0.035 nan 8.270 nan 0.000 0.450 115 A N 2.391 125.210 122.820 -0.002 0.000 1.902 115 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 115 A C 0.728 178.289 177.584 -0.038 0.000 1.181 115 A CA 1.500 53.523 52.037 -0.024 0.000 0.623 115 A CB 0.140 19.130 19.000 -0.017 0.000 0.818 115 A HN 0.496 nan 8.150 nan 0.000 0.443 116 K N 0.140 120.530 120.400 -0.016 0.000 2.376 116 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 116 K C -3.167 173.451 176.600 0.031 0.000 0.939 116 K CA -2.370 53.903 56.287 -0.024 0.000 0.809 116 K CB 1.678 34.156 32.500 -0.037 0.000 1.121 116 K HN -0.034 nan 8.250 nan 0.000 0.425 117 P HA 0.061 nan 4.420 nan 0.000 0.275 117 P C -1.016 176.434 177.300 0.250 0.000 1.228 117 P CA -0.158 63.034 63.100 0.152 0.000 0.786 117 P CB 0.266 32.019 31.700 0.088 0.000 0.927 118 Y N 1.004 121.394 120.300 0.151 0.000 2.526 118 Y HA 0.003 4.553 4.550 -0.000 0.000 0.330 118 Y C 1.264 177.237 175.900 0.122 0.000 1.156 118 Y CA 0.552 58.729 58.100 0.127 0.000 1.419 118 Y CB -0.033 38.516 38.460 0.148 0.000 1.250 118 Y HN 0.380 nan 8.280 nan 0.000 0.540 119 E N 3.253 123.524 120.200 0.117 0.000 2.028 119 E HA 0.361 4.710 4.350 -0.000 0.000 0.275 119 E C -0.954 175.739 176.600 0.155 0.000 1.171 119 E CA -0.360 56.083 56.400 0.071 0.000 1.186 119 E CB 0.044 29.744 29.700 -0.000 0.000 1.256 119 E HN 0.396 nan 8.360 nan 0.000 0.474 120 V N -1.611 118.445 119.914 0.236 0.000 3.147 120 V HA 0.602 4.721 4.120 -0.000 0.000 0.306 120 V C -0.984 175.219 176.094 0.182 0.000 1.209 120 V CA -1.053 61.387 62.300 0.232 0.000 1.023 120 V CB 2.444 34.456 31.823 0.314 0.000 1.059 120 V HN 0.278 nan 8.190 nan 0.000 0.435 121 E N 1.489 121.732 120.200 0.071 0.000 2.290 121 E HA 0.757 5.107 4.350 -0.000 0.000 0.274 121 E C -1.737 174.784 176.600 -0.131 0.000 0.889 121 E CA -0.750 55.656 56.400 0.009 0.000 0.760 121 E CB 2.108 31.824 29.700 0.026 0.000 1.206 121 E HN 0.895 nan 8.360 nan 0.000 0.419 122 L N 1.071 122.193 121.223 -0.168 0.000 2.359 122 L HA 0.784 5.124 4.340 -0.000 0.000 0.256 122 L C -1.121 175.613 176.870 -0.226 0.000 1.026 122 L CA -1.044 53.602 54.840 -0.322 0.000 0.828 122 L CB 1.542 43.293 42.059 -0.513 0.000 1.406 122 L HN 0.545 nan 8.230 nan 0.000 0.413 123 C N 1.292 120.418 119.300 -0.289 0.000 2.369 123 C HA 0.878 5.338 4.460 -0.000 0.000 0.322 123 C C -0.486 174.502 174.990 -0.003 0.000 1.258 123 C CA -0.343 58.627 59.018 -0.080 0.000 1.487 123 C CB 0.983 28.729 27.740 0.010 0.000 2.165 123 C HN 0.655 nan 8.230 nan 0.000 0.483 124 V N 6.008 126.027 119.914 0.176 0.000 2.357 124 V HA 0.756 4.876 4.120 -0.000 0.000 0.284 124 V C 0.495 176.804 176.094 0.359 0.000 1.018 124 V CA -0.053 62.427 62.300 0.300 0.000 0.841 124 V CB 1.214 33.226 31.823 0.316 0.000 0.991 124 V HN 1.117 nan 8.190 nan 0.000 0.437 125 A N 4.300 127.351 122.820 0.385 0.000 2.355 125 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 125 A C -0.560 177.198 177.584 0.289 0.000 1.094 125 A CA -0.605 51.630 52.037 0.330 0.000 0.764 125 A CB 1.414 20.630 19.000 0.360 0.000 1.230 125 A HN 0.803 nan 8.150 nan 0.000 0.448 126 E N 1.637 121.959 120.200 0.202 0.000 2.241 126 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 126 E C -0.752 175.891 176.600 0.073 0.000 0.882 126 E CA -0.667 55.824 56.400 0.151 0.000 0.769 126 E CB 1.750 31.543 29.700 0.156 0.000 1.185 126 E HN 0.732 nan 8.360 nan 0.000 0.415 127 V N 1.032 120.973 119.914 0.046 0.000 3.234 127 V HA 0.891 5.011 4.120 -0.000 0.000 0.317 127 V C 0.379 176.443 176.094 -0.050 0.000 1.081 127 V CA -0.515 61.781 62.300 -0.005 0.000 1.037 127 V CB 1.184 33.006 31.823 -0.001 0.000 1.148 127 V HN 0.759 nan 8.190 nan 0.000 0.453 128 A N 0.183 122.974 122.820 -0.048 0.000 2.296 128 A HA 0.453 4.773 4.320 -0.000 0.000 0.264 128 A C 0.281 177.834 177.584 -0.051 0.000 1.097 128 A CA -0.464 51.546 52.037 -0.044 0.000 0.811 128 A CB -0.252 18.747 19.000 -0.002 0.000 1.072 128 A HN 0.999 nan 8.150 nan 0.000 0.495 129 H N -0.647 118.464 119.070 0.069 0.000 2.629 129 H HA 0.073 4.629 4.556 -0.000 0.000 0.357 129 H C -0.545 174.849 175.328 0.110 0.000 1.121 129 H CA 0.433 56.543 56.048 0.103 0.000 1.406 129 H CB 0.397 30.219 29.762 0.100 0.000 1.456 129 H HN 0.645 nan 8.280 nan 0.000 0.579 130 Y N 1.111 121.510 120.300 0.164 0.000 2.916 130 Y HA -0.095 4.455 4.550 -0.000 0.000 0.344 130 Y C 1.431 177.378 175.900 0.079 0.000 1.282 130 Y CA 1.801 59.957 58.100 0.093 0.000 1.604 130 Y CB -0.301 38.207 38.460 0.080 0.000 1.207 130 Y HN 0.982 nan 8.280 nan 0.000 0.561 131 G N 3.483 112.025 108.800 -0.429 0.000 2.299 131 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 131 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 131 G C 0.338 175.180 174.900 -0.096 0.000 1.027 131 G CA 0.239 45.177 45.100 -0.270 0.000 0.619 131 G HN 0.622 nan 8.290 nan 0.000 0.513 132 E N 0.676 120.868 120.200 -0.012 0.000 2.397 132 E HA 0.505 4.855 4.350 -0.000 0.000 0.254 132 E C 0.181 176.769 176.600 -0.020 0.000 1.231 132 E CA 0.449 56.857 56.400 0.013 0.000 0.954 132 E CB 0.419 30.164 29.700 0.076 0.000 1.024 132 E HN 0.491 nan 8.360 nan 0.000 0.481 133 T N -0.873 113.675 114.554 -0.011 0.000 3.038 133 T HA 0.441 4.791 4.350 -0.000 0.000 0.344 133 T C -0.631 174.062 174.700 -0.011 0.000 1.054 133 T CA -0.971 61.115 62.100 -0.024 0.000 1.092 133 T CB 0.541 69.392 68.868 -0.028 0.000 1.031 133 T HN 0.375 nan 8.240 nan 0.000 0.482 134 K N 2.474 122.866 120.400 -0.014 0.000 2.464 134 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 134 K C -0.507 176.077 176.600 -0.027 0.000 0.933 134 K CA -0.945 55.337 56.287 -0.009 0.000 0.801 134 K CB 1.864 34.372 32.500 0.012 0.000 1.271 134 K HN 0.510 nan 8.250 nan 0.000 0.430 135 R N 3.457 123.938 120.500 -0.031 0.000 2.489 135 R HA 0.146 4.486 4.340 -0.000 0.000 0.287 135 R C -2.215 174.051 176.300 -0.057 0.000 1.053 135 R CA -1.504 54.567 56.100 -0.048 0.000 1.036 135 R CB -0.135 30.130 30.300 -0.058 0.000 0.966 135 R HN 0.412 nan 8.270 nan 0.000 0.432 136 P HA -0.091 nan 4.420 nan 0.000 0.270 136 P C -0.738 176.509 177.300 -0.089 0.000 1.221 136 P CA 0.371 63.433 63.100 -0.064 0.000 0.788 136 P CB 0.555 32.210 31.700 -0.075 0.000 0.904 137 E N 0.602 120.761 120.200 -0.068 0.000 2.248 137 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 137 E C -0.982 175.519 176.600 -0.166 0.000 0.877 137 E CA -0.610 55.700 56.400 -0.152 0.000 0.759 137 E CB 1.334 31.008 29.700 -0.043 0.000 1.182 137 E HN 0.253 nan 8.360 nan 0.000 0.418 138 L N 2.688 123.690 121.223 -0.369 0.000 2.408 138 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 138 L C -1.345 175.260 176.870 -0.441 0.000 0.986 138 L CA -0.847 53.850 54.840 -0.238 0.000 0.820 138 L CB 1.167 43.112 42.059 -0.191 0.000 1.303 138 L HN 0.525 nan 8.230 nan 0.000 0.411 139 Y N 1.020 121.318 120.300 -0.003 0.000 2.512 139 Y HA 0.643 5.193 4.550 -0.000 0.000 0.348 139 Y C -0.384 175.504 175.900 -0.021 0.000 0.990 139 Y CA -0.759 57.334 58.100 -0.013 0.000 1.033 139 Y CB 2.422 40.892 38.460 0.016 0.000 1.259 139 Y HN 0.450 nan 8.280 nan 0.000 0.461 140 R N 2.573 123.142 120.500 0.115 0.000 2.534 140 R HA 0.775 5.115 4.340 -0.000 0.000 0.301 140 R C -2.161 174.154 176.300 0.025 0.000 0.961 140 R CA -0.708 55.411 56.100 0.031 0.000 0.871 140 R CB 0.951 31.241 30.300 -0.017 0.000 1.170 140 R HN 0.673 nan 8.270 nan 0.000 0.446 141 I N 3.220 123.783 120.570 -0.012 0.000 2.436 141 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 141 I C 0.585 176.664 176.117 -0.064 0.000 1.010 141 I CA -0.448 60.833 61.300 -0.032 0.000 1.098 141 I CB 1.942 39.936 38.000 -0.010 0.000 1.266 141 I HN 0.693 nan 8.210 nan 0.000 0.434 142 T N 2.216 116.703 114.554 -0.113 0.000 2.816 142 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 142 T C 1.313 175.910 174.700 -0.171 0.000 0.993 142 T CA -0.078 61.919 62.100 -0.170 0.000 0.994 142 T CB 0.526 69.182 68.868 -0.353 0.000 1.025 142 T HN 0.593 nan 8.240 nan 0.000 0.529 143 Y N -0.032 120.258 120.300 -0.017 0.000 2.274 143 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 143 Y C 2.089 177.951 175.900 -0.064 0.000 1.145 143 Y CA 1.417 59.546 58.100 0.048 0.000 1.203 143 Y CB -0.997 37.543 38.460 0.133 0.000 0.984 143 Y HN 0.694 nan 8.280 nan 0.000 0.533 144 D N 0.724 120.476 120.400 -1.079 0.000 2.178 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 144 D C 2.059 178.041 176.300 -0.530 0.000 0.980 144 D CA 2.133 55.481 54.000 -1.087 0.000 0.842 144 D CB -0.542 39.618 40.800 -1.067 0.000 0.948 144 D HN 0.633 nan 8.370 nan 0.000 0.472 145 G N -1.009 107.592 108.800 -0.332 0.000 2.179 145 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 145 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 145 G C 0.297 175.102 174.900 -0.159 0.000 0.990 145 G CA 0.310 45.307 45.100 -0.171 0.000 0.646 145 G HN 0.400 nan 8.290 nan 0.000 0.517 146 S N -0.018 115.552 115.700 -0.217 0.000 2.572 146 S HA 0.588 5.058 4.470 -0.000 0.000 0.279 146 S C 0.194 174.733 174.600 -0.101 0.000 1.341 146 S CA 0.257 58.362 58.200 -0.158 0.000 1.043 146 S CB 1.722 64.809 63.200 -0.188 0.000 0.887 146 S HN 0.672 nan 8.310 nan 0.000 0.516 147 I N 1.554 122.090 120.570 -0.056 0.000 2.545 147 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 147 I C -0.732 175.396 176.117 0.019 0.000 1.040 147 I CA -0.668 60.629 61.300 -0.004 0.000 1.068 147 I CB 1.392 39.400 38.000 0.013 0.000 1.251 147 I HN 0.690 nan 8.210 nan 0.000 0.424 148 A N 4.932 127.778 122.820 0.044 0.000 2.371 148 A HA 0.470 4.790 4.320 -0.000 0.000 0.311 148 A C -1.336 176.254 177.584 0.010 0.000 1.068 148 A CA -0.551 51.493 52.037 0.011 0.000 0.744 148 A CB 1.317 20.295 19.000 -0.037 0.000 1.239 148 A HN 0.651 nan 8.150 nan 0.000 0.435 149 D N 2.061 122.427 120.400 -0.056 0.000 2.441 149 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 149 D C -0.539 175.606 176.300 -0.258 0.000 1.156 149 D CA 0.068 53.938 54.000 -0.216 0.000 0.896 149 D CB 0.525 41.248 40.800 -0.129 0.000 1.028 149 D HN 0.341 nan 8.370 nan 0.000 0.509 150 E N 3.587 123.598 120.200 -0.315 0.000 2.167 150 E HA 0.205 4.554 4.350 -0.000 0.000 0.284 150 E C -1.593 174.788 176.600 -0.365 0.000 1.016 150 E CA -2.038 54.174 56.400 -0.313 0.000 0.817 150 E CB 1.470 30.988 29.700 -0.303 0.000 1.080 150 E HN 0.293 nan 8.360 nan 0.000 0.397 151 P HA -0.045 nan 4.420 nan 0.000 0.217 151 P C 0.381 177.231 177.300 -0.751 0.000 1.151 151 P CA 1.357 64.139 63.100 -0.529 0.000 0.828 151 P CB 0.348 31.761 31.700 -0.478 0.000 0.788 152 H N -3.553 115.322 119.070 -0.325 0.000 2.824 152 H HA 0.323 4.879 4.556 -0.000 0.000 0.238 152 H C 0.283 175.362 175.328 -0.414 0.000 0.931 152 H CA -0.036 55.820 56.048 -0.320 0.000 1.090 152 H CB 0.391 30.009 29.762 -0.239 0.000 1.433 152 H HN 0.087 nan 8.280 nan 0.000 0.437 153 F N -1.676 118.120 119.950 -0.257 0.000 2.713 153 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 153 F C -1.838 173.867 175.800 -0.157 0.000 1.141 153 F CA -1.523 56.324 58.000 -0.255 0.000 0.939 153 F CB 1.114 39.911 39.000 -0.338 0.000 1.325 153 F HN -0.278 nan 8.300 nan 0.000 0.453 154 V N 1.765 121.727 119.914 0.080 0.000 2.841 154 V HA 0.781 4.901 4.120 -0.000 0.000 0.310 154 V C -1.191 174.975 176.094 0.120 0.000 1.090 154 V CA -0.819 61.506 62.300 0.041 0.000 0.930 154 V CB 2.153 33.965 31.823 -0.019 0.000 1.014 154 V HN 0.825 nan 8.190 nan 0.000 0.425 155 V N 5.321 125.297 119.914 0.103 0.000 2.638 155 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 155 V C -0.479 175.637 176.094 0.037 0.000 1.052 155 V CA -0.389 61.956 62.300 0.076 0.000 0.885 155 V CB 1.801 33.681 31.823 0.094 0.000 0.999 155 V HN 0.926 nan 8.190 nan 0.000 0.424 156 M N 2.545 122.155 119.600 0.016 0.000 2.520 156 M HA 0.854 5.334 4.480 -0.000 0.000 0.283 156 M C -0.025 176.276 176.300 0.000 0.000 1.237 156 M CA -0.333 54.968 55.300 0.001 0.000 0.885 156 M CB 2.545 35.126 32.600 -0.033 0.000 1.727 156 M HN 1.013 nan 8.290 nan 0.000 0.468 157 G N 0.463 109.270 108.800 0.012 0.000 2.785 157 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 157 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 157 G C 0.076 174.991 174.900 0.025 0.000 1.155 157 G CA -0.178 44.934 45.100 0.020 0.000 0.760 157 G HN 1.768 nan 8.290 nan 0.000 0.624 158 G N 0.461 109.278 108.800 0.029 0.000 2.614 158 G HA2 0.228 4.188 3.960 -0.000 0.000 0.303 158 G HA3 0.228 4.188 3.960 -0.000 0.000 0.303 158 G C 0.813 175.727 174.900 0.023 0.000 1.270 158 G CA 1.529 46.644 45.100 0.025 0.000 0.988 158 G HN 2.772 nan 8.290 nan 0.000 0.551 159 T N -2.019 112.546 114.554 0.018 0.000 2.738 159 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 159 T C 1.382 176.092 174.700 0.017 0.000 0.962 159 T CA 0.744 62.854 62.100 0.017 0.000 0.972 159 T CB 1.224 70.099 68.868 0.013 0.000 0.928 159 T HN 1.469 nan 8.240 nan 0.000 0.474 160 T N 0.880 115.447 114.554 0.022 0.000 2.901 160 T HA 0.000 4.350 4.350 -0.000 0.000 0.252 160 T C 1.526 176.240 174.700 0.024 0.000 1.035 160 T CA 0.330 62.445 62.100 0.025 0.000 1.142 160 T CB -0.397 68.492 68.868 0.035 0.000 0.869 160 T HN 0.469 nan 8.240 nan 0.000 0.442 161 E N 2.783 122.999 120.200 0.025 0.000 2.149 161 E HA -0.131 4.219 4.350 -0.000 0.000 0.215 161 E C -0.294 176.315 176.600 0.015 0.000 1.055 161 E CA 2.279 58.694 56.400 0.024 0.000 0.870 161 E CB -1.721 27.991 29.700 0.020 0.000 0.764 161 E HN 0.506 nan 8.360 nan 0.000 0.463 162 P HA -0.147 nan 4.420 nan 0.000 0.213 162 P C 1.605 178.895 177.300 -0.017 0.000 1.170 162 P CA 1.484 64.581 63.100 -0.004 0.000 0.898 162 P CB -0.142 31.555 31.700 -0.004 0.000 0.787 163 I N -0.079 120.481 120.570 -0.017 0.000 2.208 163 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 163 I C 2.681 178.761 176.117 -0.061 0.000 1.097 163 I CA 1.659 62.936 61.300 -0.039 0.000 1.363 163 I CB -1.223 36.763 38.000 -0.023 0.000 1.051 163 I HN -0.085 nan 8.210 nan 0.000 0.413 164 A N 1.406 124.221 122.820 -0.008 0.000 1.865 164 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 164 A C 2.169 179.754 177.584 0.003 0.000 1.191 164 A CA 2.023 54.085 52.037 0.042 0.000 0.623 164 A CB -0.745 18.317 19.000 0.104 0.000 0.826 164 A HN 0.431 nan 8.150 nan 0.000 0.444 165 N N 0.209 118.912 118.700 0.005 0.000 2.142 165 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 165 N C 1.983 177.466 175.510 -0.044 0.000 1.023 165 N CA 1.449 54.500 53.050 0.001 0.000 0.852 165 N CB -0.539 37.953 38.487 0.009 0.000 0.998 165 N HN 0.463 nan 8.380 nan 0.000 0.424 166 A N 1.772 124.553 122.820 -0.065 0.000 1.892 166 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 166 A C 2.408 179.910 177.584 -0.136 0.000 1.188 166 A CA 1.066 53.054 52.037 -0.081 0.000 0.631 166 A CB -0.803 18.151 19.000 -0.076 0.000 0.822 166 A HN 0.210 nan 8.150 nan 0.000 0.447 167 L N -1.193 119.879 121.223 -0.251 0.000 2.056 167 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 167 L C 2.652 179.320 176.870 -0.337 0.000 1.078 167 L CA 1.864 56.444 54.840 -0.432 0.000 0.749 167 L CB -0.466 41.058 42.059 -0.893 0.000 0.901 167 L HN 0.453 nan 8.230 nan 0.000 0.433 168 K N -0.017 120.259 120.400 -0.207 0.000 2.074 168 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 168 K C 2.049 178.666 176.600 0.030 0.000 1.048 168 K CA 1.368 57.685 56.287 0.051 0.000 0.926 168 K CB 0.099 32.679 32.500 0.133 0.000 0.713 168 K HN 0.226 nan 8.250 nan 0.000 0.444 169 E N -0.213 119.977 120.200 -0.016 0.000 2.110 169 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 169 E C 1.689 178.279 176.600 -0.017 0.000 0.988 169 E CA 1.622 58.015 56.400 -0.013 0.000 0.804 169 E CB 0.106 29.793 29.700 -0.022 0.000 0.745 169 E HN 0.397 nan 8.360 nan 0.000 0.458 170 S N -0.831 114.851 115.700 -0.030 0.000 2.629 170 S HA 0.017 4.487 4.470 -0.000 0.000 0.236 170 S C 0.311 174.917 174.600 0.010 0.000 1.010 170 S CA -0.659 57.527 58.200 -0.023 0.000 0.981 170 S CB -0.232 62.947 63.200 -0.036 0.000 0.919 170 S HN 0.150 nan 8.310 nan 0.000 0.514 171 Y N 3.329 123.562 120.300 -0.111 0.000 2.620 171 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 171 Y C -0.049 175.825 175.900 -0.043 0.000 1.186 171 Y CA -0.732 57.321 58.100 -0.079 0.000 1.467 171 Y CB 0.155 38.594 38.460 -0.035 0.000 1.262 171 Y HN 0.374 nan 8.280 nan 0.000 0.550 172 A N 6.627 129.101 122.820 -0.576 0.000 2.343 172 A HA 0.437 4.757 4.320 -0.000 0.000 0.308 172 A C -0.699 176.474 177.584 -0.685 0.000 1.092 172 A CA -0.938 50.764 52.037 -0.558 0.000 0.751 172 A CB 0.645 19.512 19.000 -0.222 0.000 1.203 172 A HN 0.821 nan 8.150 nan 0.000 0.452 173 E N 2.060 121.915 120.200 -0.576 0.000 2.392 173 E HA 0.098 4.448 4.350 -0.000 0.000 0.264 173 E C -0.237 176.309 176.600 -0.090 0.000 1.024 173 E CA -0.186 56.054 56.400 -0.267 0.000 0.903 173 E CB 0.271 29.898 29.700 -0.123 0.000 0.963 173 E HN 0.678 nan 8.360 nan 0.000 0.432 174 N N -0.452 118.258 118.700 0.016 0.000 2.747 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 174 N C -0.614 174.933 175.510 0.062 0.000 1.107 174 N CA 0.700 53.772 53.050 0.037 0.000 0.707 174 N CB -1.378 37.111 38.487 0.002 0.000 1.054 174 N HN 0.533 nan 8.380 nan 0.000 0.555 175 A N 0.829 123.705 122.820 0.094 0.000 2.407 175 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 175 A C 1.081 178.746 177.584 0.134 0.000 1.082 175 A CA 0.325 52.410 52.037 0.079 0.000 0.785 175 A CB 0.478 19.515 19.000 0.063 0.000 1.020 175 A HN 0.527 nan 8.150 nan 0.000 0.489 176 S N 1.477 117.217 115.700 0.067 0.000 2.584 176 S HA 0.142 4.612 4.470 -0.000 0.000 0.270 176 S C 1.067 175.661 174.600 -0.010 0.000 1.346 176 S CA 0.138 58.374 58.200 0.062 0.000 1.018 176 S CB 0.387 63.600 63.200 0.022 0.000 0.899 176 S HN 1.347 nan 8.310 nan 0.000 0.542 177 L N 2.769 123.956 121.223 -0.059 0.000 2.046 177 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 177 L C 2.440 179.191 176.870 -0.198 0.000 1.077 177 L CA 2.508 57.171 54.840 -0.295 0.000 0.747 177 L CB -1.700 40.223 42.059 -0.228 0.000 0.896 177 L HN 0.962 nan 8.230 nan 0.000 0.432 178 T N -0.658 113.836 114.554 -0.100 0.000 2.746 178 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 178 T C 1.608 176.267 174.700 -0.069 0.000 1.039 178 T CA 1.407 63.462 62.100 -0.075 0.000 1.142 178 T CB -0.500 68.342 68.868 -0.043 0.000 0.866 178 T HN 0.546 nan 8.240 nan 0.000 0.444 179 D N 1.665 122.032 120.400 -0.055 0.000 2.117 179 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 179 D C 2.315 178.585 176.300 -0.050 0.000 0.987 179 D CA 1.425 55.400 54.000 -0.042 0.000 0.829 179 D CB -0.378 40.407 40.800 -0.025 0.000 0.961 179 D HN 0.359 nan 8.370 nan 0.000 0.460 180 A N 0.541 123.316 122.820 -0.075 0.000 1.902 180 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 180 A C 2.285 179.811 177.584 -0.095 0.000 1.181 180 A CA 1.452 53.442 52.037 -0.078 0.000 0.623 180 A CB -0.872 18.038 19.000 -0.151 0.000 0.818 180 A HN 0.374 nan 8.150 nan 0.000 0.443 181 L N -0.079 121.071 121.223 -0.122 0.000 2.046 181 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 181 L C 2.431 179.263 176.870 -0.064 0.000 1.077 181 L CA 1.968 56.750 54.840 -0.096 0.000 0.747 181 L CB -0.637 41.364 42.059 -0.096 0.000 0.896 181 L HN 0.355 nan 8.230 nan 0.000 0.432 182 R N -0.516 119.951 120.500 -0.055 0.000 2.081 182 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 182 R C 2.241 178.515 176.300 -0.042 0.000 1.131 182 R CA 1.948 58.022 56.100 -0.042 0.000 0.960 182 R CB -0.515 29.763 30.300 -0.036 0.000 0.856 182 R HN 0.438 nan 8.270 nan 0.000 0.436 183 I N 0.481 121.025 120.570 -0.043 0.000 2.226 183 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 183 I C 2.632 178.713 176.117 -0.060 0.000 1.100 183 I CA 1.285 62.558 61.300 -0.045 0.000 1.374 183 I CB -0.602 37.380 38.000 -0.030 0.000 1.057 183 I HN 0.161 nan 8.210 nan 0.000 0.413 184 A N 0.878 123.662 122.820 -0.061 0.000 1.902 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 184 A C 2.487 180.040 177.584 -0.051 0.000 1.181 184 A CA 1.746 53.744 52.037 -0.065 0.000 0.623 184 A CB -0.979 17.985 19.000 -0.060 0.000 0.818 184 A HN 0.240 nan 8.150 nan 0.000 0.443 185 V N -0.140 119.749 119.914 -0.041 0.000 2.343 185 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 185 V C 3.058 179.133 176.094 -0.033 0.000 1.051 185 V CA 1.962 64.243 62.300 -0.031 0.000 1.036 185 V CB -1.212 30.595 31.823 -0.026 0.000 0.654 185 V HN 0.627 nan 8.190 nan 0.000 0.451 186 A N -0.013 122.785 122.820 -0.038 0.000 1.877 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 186 A C 2.433 179.990 177.584 -0.045 0.000 1.186 186 A CA 2.134 54.148 52.037 -0.038 0.000 0.620 186 A CB -0.830 18.147 19.000 -0.039 0.000 0.822 186 A HN 0.577 nan 8.150 nan 0.000 0.443 187 A N -0.852 121.931 122.820 -0.061 0.000 1.933 187 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 187 A C 2.076 179.629 177.584 -0.052 0.000 1.175 187 A CA 1.732 53.724 52.037 -0.075 0.000 0.628 187 A CB -0.541 18.387 19.000 -0.120 0.000 0.814 187 A HN 0.482 nan 8.150 nan 0.000 0.444 188 L N -0.206 120.991 121.223 -0.042 0.000 2.083 188 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 188 L C 2.483 179.342 176.870 -0.018 0.000 1.083 188 L CA 1.721 56.546 54.840 -0.025 0.000 0.752 188 L CB -0.702 41.347 42.059 -0.017 0.000 0.899 188 L HN 0.351 nan 8.230 nan 0.000 0.433 189 R N -1.181 119.306 120.500 -0.020 0.000 2.096 189 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 189 R C 2.204 178.495 176.300 -0.015 0.000 1.127 189 R CA 1.221 57.312 56.100 -0.016 0.000 0.968 189 R CB -0.493 29.797 30.300 -0.017 0.000 0.861 189 R HN 0.455 nan 8.270 nan 0.000 0.440 190 A N 0.567 123.374 122.820 -0.020 0.000 1.902 190 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 190 A C 2.353 179.929 177.584 -0.013 0.000 1.181 190 A CA 1.804 53.830 52.037 -0.018 0.000 0.623 190 A CB -1.078 17.907 19.000 -0.025 0.000 0.818 190 A HN 0.479 nan 8.150 nan 0.000 0.443 191 G N -0.657 108.135 108.800 -0.013 0.000 2.418 191 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 191 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 191 G C 1.209 176.108 174.900 -0.002 0.000 1.158 191 G CA 1.000 46.097 45.100 -0.006 0.000 0.771 191 G HN 0.566 nan 8.290 nan 0.000 0.545 205 V N 1.692 121.607 119.914 0.003 0.000 2.295 205 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 205 V C 3.052 179.152 176.094 0.010 0.000 1.049 205 V CA 3.233 65.537 62.300 0.005 0.000 1.024 205 V CB -0.486 31.339 31.823 0.003 0.000 0.648 205 V HN 1.074 nan 8.190 nan 0.000 0.447 206 A N -0.136 122.689 122.820 0.008 0.000 2.172 206 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 206 A C 2.142 179.733 177.584 0.012 0.000 1.154 206 A CA 1.547 53.589 52.037 0.010 0.000 0.701 206 A CB -0.358 18.646 19.000 0.007 0.000 0.789 206 A HN 0.699 nan 8.150 nan 0.000 0.465 207 S N -1.789 113.918 115.700 0.011 0.000 2.568 207 S HA 0.529 4.999 4.470 -0.000 0.000 0.232 207 S C -0.151 174.461 174.600 0.019 0.000 0.975 207 S CA -0.417 57.791 58.200 0.014 0.000 0.949 207 S CB -0.166 63.040 63.200 0.010 0.000 0.829 207 S HN 0.085 nan 8.310 nan 0.000 0.479 208 L N 1.690 122.926 121.223 0.021 0.000 2.333 208 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 208 L C -0.401 176.492 176.870 0.038 0.000 1.010 208 L CA -0.655 54.201 54.840 0.026 0.000 0.818 208 L CB 1.850 43.920 42.059 0.018 0.000 1.306 208 L HN 0.314 nan 8.230 nan 0.000 0.430 209 E N 1.739 121.969 120.200 0.050 0.000 2.185 209 E HA 0.628 4.978 4.350 -0.000 0.000 0.261 209 E C -1.840 174.804 176.600 0.073 0.000 0.879 209 E CA -0.380 56.060 56.400 0.068 0.000 0.756 209 E CB 1.669 31.420 29.700 0.086 0.000 1.152 209 E HN 0.375 nan 8.360 nan 0.000 0.416 210 V N 2.408 122.360 119.914 0.064 0.000 2.789 210 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 210 V C -0.627 175.489 176.094 0.038 0.000 1.073 210 V CA -0.478 61.857 62.300 0.058 0.000 0.921 210 V CB 1.682 33.517 31.823 0.020 0.000 1.009 210 V HN 0.819 nan 8.190 nan 0.000 0.426 211 A N 3.228 126.078 122.820 0.049 0.000 2.601 211 A HA 0.954 5.274 4.320 -0.000 0.000 0.291 211 A C -1.228 176.357 177.584 0.001 0.000 1.075 211 A CA -0.300 51.680 52.037 -0.095 0.000 0.671 211 A CB 2.009 20.849 19.000 -0.267 0.000 1.277 211 A HN 1.690 nan 8.150 nan 0.000 0.417 212 V N -1.575 118.252 119.914 -0.144 0.000 3.102 212 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 212 V C -0.763 175.352 176.094 0.034 0.000 1.135 212 V CA -0.912 61.411 62.300 0.038 0.000 1.022 212 V CB 1.805 33.679 31.823 0.084 0.000 1.056 212 V HN 0.851 nan 8.190 nan 0.000 0.436 213 L N 2.156 123.492 121.223 0.188 0.000 2.280 213 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 213 L C -1.034 175.916 176.870 0.134 0.000 1.023 213 L CA -0.086 54.884 54.840 0.216 0.000 0.819 213 L CB 1.410 43.632 42.059 0.272 0.000 1.212 213 L HN 0.840 nan 8.230 nan 0.000 0.420 214 D N 2.417 122.886 120.400 0.115 0.000 2.344 214 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 214 D C 0.641 176.989 176.300 0.079 0.000 1.064 214 D CA -0.311 53.742 54.000 0.088 0.000 0.829 214 D CB 2.248 43.109 40.800 0.102 0.000 1.129 214 D HN 0.527 nan 8.370 nan 0.000 0.506 215 A N 4.342 127.177 122.820 0.025 0.000 1.933 215 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 215 A C 1.927 179.563 177.584 0.088 0.000 1.175 215 A CA 1.123 53.176 52.037 0.027 0.000 0.628 215 A CB -0.481 18.489 19.000 -0.051 0.000 0.814 215 A HN 0.637 nan 8.150 nan 0.000 0.444 216 N N 0.112 118.863 118.700 0.086 0.000 2.166 216 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 216 N C 0.575 176.293 175.510 0.347 0.000 1.019 216 N CA 0.543 53.688 53.050 0.158 0.000 0.856 216 N CB -0.427 38.127 38.487 0.112 0.000 0.993 216 N HN 0.171 nan 8.380 nan 0.000 0.426 217 R N 1.107 121.747 120.500 0.232 0.000 2.570 217 R HA 0.029 4.369 4.340 -0.000 0.000 0.277 217 R C -1.278 175.130 176.300 0.180 0.000 1.039 217 R CA -1.302 54.900 56.100 0.169 0.000 1.065 217 R CB -0.195 30.172 30.300 0.112 0.000 0.964 217 R HN 0.263 nan 8.270 nan 0.000 0.428 218 P HA -0.129 nan 4.420 nan 0.000 0.215 218 P C 0.785 178.032 177.300 -0.088 0.000 1.157 218 P CA 1.460 64.311 63.100 -0.415 0.000 0.863 218 P CB 0.479 31.905 31.700 -0.456 0.000 0.787 219 R N -1.309 119.179 120.500 -0.020 0.000 2.342 219 R HA 0.198 4.538 4.340 -0.000 0.000 0.179 219 R C 0.654 176.984 176.300 0.050 0.000 0.989 219 R CA -0.024 56.093 56.100 0.027 0.000 1.125 219 R CB 0.726 31.021 30.300 -0.008 0.000 1.211 219 R HN -0.034 nan 8.270 nan 0.000 0.568 220 R N 0.924 121.450 120.500 0.044 0.000 2.205 220 R HA 0.319 4.659 4.340 -0.000 0.000 0.342 220 R C 0.443 176.815 176.300 0.121 0.000 1.058 220 R CA 0.104 56.247 56.100 0.072 0.000 0.904 220 R CB 1.606 31.945 30.300 0.065 0.000 1.089 220 R HN 0.267 nan 8.270 nan 0.000 0.471 221 A N 4.512 127.420 122.820 0.146 0.000 1.933 221 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 221 A C 0.672 178.378 177.584 0.203 0.000 1.175 221 A CA 0.641 52.776 52.037 0.163 0.000 0.628 221 A CB -0.191 18.903 19.000 0.156 0.000 0.814 221 A HN 0.655 nan 8.150 nan 0.000 0.444 222 F N 1.069 121.084 119.950 0.108 0.000 2.572 222 F HA 0.372 4.899 4.527 -0.000 0.000 0.370 222 F C 0.573 176.435 175.800 0.103 0.000 1.103 222 F CA 0.452 58.526 58.000 0.123 0.000 1.286 222 F CB 0.403 39.468 39.000 0.108 0.000 1.105 222 F HN 0.158 nan 8.300 nan 0.000 0.583 223 R N 5.281 125.479 120.500 -0.503 0.000 2.535 223 R HA 0.337 4.676 4.340 -0.000 0.000 0.274 223 R C -1.232 174.800 176.300 -0.447 0.000 1.090 223 R CA -1.020 54.912 56.100 -0.281 0.000 0.930 223 R CB 1.863 32.108 30.300 -0.091 0.000 1.223 223 R HN 0.599 nan 8.270 nan 0.000 0.441 224 R N 2.590 122.976 120.500 -0.190 0.000 2.254 224 R HA 0.399 4.739 4.340 -0.000 0.000 0.318 224 R C -0.197 176.079 176.300 -0.039 0.000 1.031 224 R CA -0.404 55.641 56.100 -0.092 0.000 0.905 224 R CB 0.955 31.299 30.300 0.073 0.000 1.050 224 R HN 0.459 nan 8.270 nan 0.000 0.456 225 I N 2.572 123.120 120.570 -0.037 0.000 2.291 225 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 225 I C 0.538 176.657 176.117 0.003 0.000 1.050 225 I CA -0.097 61.192 61.300 -0.017 0.000 1.245 225 I CB 1.420 39.403 38.000 -0.028 0.000 1.405 225 I HN 0.502 nan 8.210 nan 0.000 0.478 226 T N 3.612 118.173 114.554 0.011 0.000 2.916 226 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 226 T C 0.759 175.468 174.700 0.014 0.000 1.055 226 T CA 0.449 62.560 62.100 0.019 0.000 1.009 226 T CB 1.633 70.519 68.868 0.030 0.000 1.118 226 T HN 0.908 nan 8.240 nan 0.000 0.497 227 G N 2.808 111.617 108.800 0.015 0.000 2.684 227 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.332 227 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.332 227 G C 1.365 176.269 174.900 0.007 0.000 1.306 227 G CA 1.393 46.500 45.100 0.012 0.000 1.002 227 G HN 1.483 nan 8.290 nan 0.000 0.545 228 S N 0.589 116.294 115.700 0.007 0.000 2.380 228 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 228 S C 2.844 177.446 174.600 0.003 0.000 1.050 228 S CA 3.382 61.585 58.200 0.005 0.000 1.100 228 S CB -1.137 62.067 63.200 0.006 0.000 0.984 228 S HN 1.832 nan 8.310 nan 0.000 0.434 229 A N 1.521 124.344 122.820 0.004 0.000 1.892 229 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 229 A C 2.212 179.793 177.584 -0.005 0.000 1.188 229 A CA 1.862 53.899 52.037 0.000 0.000 0.631 229 A CB -0.865 18.137 19.000 0.002 0.000 0.822 229 A HN 0.407 nan 8.150 nan 0.000 0.447 230 L N -0.239 120.982 121.223 -0.004 0.000 2.046 230 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 230 L C 2.519 179.385 176.870 -0.008 0.000 1.077 230 L CA 2.703 57.538 54.840 -0.008 0.000 0.747 230 L CB -0.859 41.198 42.059 -0.002 0.000 0.896 230 L HN 0.624 nan 8.230 nan 0.000 0.432 231 Q N -0.843 118.955 119.800 -0.004 0.000 2.084 231 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 231 Q C 2.123 178.119 176.000 -0.007 0.000 0.978 231 Q CA 1.770 57.570 55.803 -0.004 0.000 0.844 231 Q CB -0.204 28.533 28.738 -0.001 0.000 0.898 231 Q HN 0.633 nan 8.270 nan 0.000 0.426 232 A N 0.646 123.463 122.820 -0.006 0.000 1.933 232 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 232 A C 2.020 179.598 177.584 -0.011 0.000 1.175 232 A CA 1.166 53.199 52.037 -0.006 0.000 0.628 232 A CB -0.667 18.330 19.000 -0.004 0.000 0.814 232 A HN 0.464 nan 8.150 nan 0.000 0.444 233 L N -0.587 120.627 121.223 -0.015 0.000 2.046 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 233 L C 2.603 179.459 176.870 -0.023 0.000 1.077 233 L CA 1.027 55.853 54.840 -0.022 0.000 0.747 233 L CB -0.549 41.491 42.059 -0.031 0.000 0.896 233 L HN 0.442 nan 8.230 nan 0.000 0.432 234 L N 0.371 121.582 121.223 -0.020 0.000 2.046 234 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 234 L C 1.686 178.546 176.870 -0.016 0.000 1.077 234 L CA 1.128 55.956 54.840 -0.019 0.000 0.747 234 L CB -0.453 41.596 42.059 -0.016 0.000 0.896 234 L HN -0.059 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.906 119.914 -0.013 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 235 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556