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 3fvt_1_E DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.091 176.000 0.152 0.000 1.003 2 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 2 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 3 L N 3.856 125.157 121.223 0.130 0.000 2.573 3 L HA 0.097 4.437 4.340 0.000 0.000 0.290 3 L C 0.883 177.902 176.870 0.248 0.000 1.247 3 L CA 1.522 56.451 54.840 0.148 0.000 0.876 3 L CB -0.561 41.516 42.059 0.030 0.000 1.123 3 L HN 0.866 nan 8.230 nan 0.000 0.505 4 F N -1.712 118.224 119.950 -0.024 0.000 2.866 4 F HA 0.329 4.856 4.527 0.000 0.000 0.400 4 F C 0.520 176.298 175.800 -0.038 0.000 0.898 4 F CA -0.586 57.400 58.000 -0.023 0.000 1.010 4 F CB -0.237 38.758 39.000 -0.009 0.000 1.168 4 F HN 0.377 nan 8.300 nan 0.000 0.575 5 D N 1.720 121.459 120.400 -1.101 0.000 2.430 5 D HA 0.318 4.958 4.640 0.000 0.000 0.285 5 D C 0.285 176.326 176.300 -0.433 0.000 1.210 5 D CA -0.134 53.359 54.000 -0.845 0.000 1.080 5 D CB 0.612 40.849 40.800 -0.939 0.000 1.134 5 D HN 0.100 nan 8.370 nan 0.000 0.562 6 L N 0.557 121.546 121.223 -0.391 0.000 2.467 6 L HA 0.098 4.438 4.340 0.000 0.000 0.270 6 L C 1.144 177.843 176.870 -0.284 0.000 1.205 6 L CA -0.380 54.274 54.840 -0.310 0.000 0.828 6 L CB 0.518 42.366 42.059 -0.351 0.000 1.101 6 L HN 0.354 nan 8.230 nan 0.000 0.479 7 S N 1.196 116.764 115.700 -0.220 0.000 2.596 7 S HA 0.043 4.513 4.470 0.000 0.000 0.260 7 S C 0.857 175.314 174.600 -0.239 0.000 1.336 7 S CA -0.637 57.449 58.200 -0.190 0.000 0.993 7 S CB 0.808 63.926 63.200 -0.137 0.000 0.923 7 S HN 0.538 nan 8.310 nan 0.000 0.567 8 L N 0.920 122.019 121.223 -0.206 0.000 2.046 8 L HA -0.031 4.309 4.340 0.000 0.000 0.208 8 L C 2.667 179.398 176.870 -0.231 0.000 1.077 8 L CA 2.137 56.832 54.840 -0.241 0.000 0.747 8 L CB -1.166 40.809 42.059 -0.141 0.000 0.896 8 L HN 1.001 nan 8.230 nan 0.000 0.432 9 E N -0.678 119.430 120.200 -0.153 0.000 2.085 9 E HA -0.259 4.091 4.350 0.000 0.000 0.194 9 E C 1.967 178.484 176.600 -0.137 0.000 0.994 9 E CA 1.594 57.924 56.400 -0.117 0.000 0.801 9 E CB -0.005 29.647 29.700 -0.080 0.000 0.743 9 E HN 0.627 nan 8.360 nan 0.000 0.453 10 E N 0.125 120.227 120.200 -0.163 0.000 2.152 10 E HA -0.143 4.207 4.350 0.000 0.000 0.192 10 E C 2.232 178.711 176.600 -0.202 0.000 0.983 10 E CA 0.621 56.930 56.400 -0.152 0.000 0.818 10 E CB 0.023 29.628 29.700 -0.158 0.000 0.758 10 E HN 0.311 nan 8.360 nan 0.000 0.467 11 L N 1.056 122.046 121.223 -0.387 0.000 2.046 11 L HA -0.198 4.142 4.340 0.000 0.000 0.208 11 L C 2.301 178.838 176.870 -0.554 0.000 1.077 11 L CA 1.258 55.700 54.840 -0.664 0.000 0.747 11 L CB -0.363 40.882 42.059 -1.356 0.000 0.896 11 L HN 0.047 nan 8.230 nan 0.000 0.432 12 K N 0.389 120.549 120.400 -0.399 0.000 2.160 12 K HA -0.195 4.125 4.320 0.000 0.000 0.206 12 K C 1.597 178.241 176.600 0.074 0.000 1.047 12 K CA 1.381 57.665 56.287 -0.005 0.000 0.930 12 K CB -0.069 32.441 32.500 0.016 0.000 0.720 12 K HN 0.307 nan 8.250 nan 0.000 0.450 13 K N -0.228 120.177 120.400 0.009 0.000 2.372 13 K HA 0.025 4.345 4.320 0.000 0.000 0.200 13 K C -0.419 176.211 176.600 0.050 0.000 1.022 13 K CA -0.297 56.004 56.287 0.024 0.000 1.125 13 K CB 0.323 32.823 32.500 -0.001 0.000 0.855 13 K HN 0.031 nan 8.250 nan 0.000 0.524 14 Y N 2.885 123.154 120.300 -0.053 0.000 2.531 14 Y HA 0.075 4.625 4.550 0.000 0.000 0.347 14 Y C -0.380 175.510 175.900 -0.017 0.000 1.024 14 Y CA -0.410 57.665 58.100 -0.042 0.000 1.306 14 Y CB 0.306 38.731 38.460 -0.059 0.000 1.149 14 Y HN -0.214 nan 8.280 nan 0.000 0.527 15 K N 9.395 129.493 120.400 -0.504 0.000 2.756 15 K HA 0.339 4.659 4.320 0.000 0.000 0.218 15 K C -2.983 173.359 176.600 -0.430 0.000 1.057 15 K CA -1.791 54.192 56.287 -0.507 0.000 1.056 15 K CB 0.805 33.056 32.500 -0.415 0.000 1.235 15 K HN 0.424 nan 8.250 nan 0.000 0.547 16 P HA 0.051 nan 4.420 nan 0.000 0.272 16 P C -0.905 176.382 177.300 -0.022 0.000 1.223 16 P CA -0.220 62.734 63.100 -0.244 0.000 0.784 16 P CB 0.841 32.399 31.700 -0.238 0.000 0.923 17 K N 1.945 122.314 120.400 -0.053 0.000 2.489 17 K HA 0.043 4.363 4.320 0.000 0.000 0.278 17 K C 0.626 177.159 176.600 -0.110 0.000 1.000 17 K CA 0.178 56.435 56.287 -0.050 0.000 1.012 17 K CB 0.244 32.706 32.500 -0.063 0.000 0.903 17 K HN 0.332 nan 8.250 nan 0.000 0.485 18 K N 0.890 121.189 120.400 -0.167 0.000 2.355 18 K HA -0.025 4.295 4.320 0.000 0.000 0.270 18 K C 1.027 177.482 176.600 -0.240 0.000 1.003 18 K CA 0.261 56.369 56.287 -0.299 0.000 0.957 18 K CB 0.499 32.766 32.500 -0.389 0.000 0.939 18 K HN 0.667 nan 8.250 nan 0.000 0.482 19 T N -1.863 112.535 114.554 -0.261 0.000 3.134 19 T HA 0.247 4.597 4.350 0.000 0.000 0.260 19 T C 0.518 175.050 174.700 -0.280 0.000 1.027 19 T CA -0.623 61.350 62.100 -0.212 0.000 0.913 19 T CB 0.290 69.070 68.868 -0.146 0.000 1.046 19 T HN 0.512 nan 8.240 nan 0.000 0.553 20 A N 1.929 124.505 122.820 -0.405 0.000 2.520 20 A HA 0.543 4.863 4.320 0.000 0.000 0.245 20 A C 0.526 177.915 177.584 -0.324 0.000 1.072 20 A CA -0.315 51.400 52.037 -0.536 0.000 0.761 20 A CB 0.072 18.549 19.000 -0.872 0.000 1.004 20 A HN 0.438 nan 8.150 nan 0.000 0.499 21 R N 2.371 122.689 120.500 -0.302 0.000 2.637 21 R HA 0.373 4.713 4.340 0.000 0.000 0.269 21 R C -1.678 174.617 176.300 -0.009 0.000 1.089 21 R CA -1.660 54.348 56.100 -0.153 0.000 1.177 21 R CB -0.189 30.012 30.300 -0.165 0.000 1.091 21 R HN 0.444 nan 8.270 nan 0.000 0.540 22 P HA -0.117 nan 4.420 nan 0.000 0.218 22 P C -0.159 177.230 177.300 0.149 0.000 1.148 22 P CA 1.246 64.391 63.100 0.074 0.000 0.822 22 P CB 0.157 31.889 31.700 0.054 0.000 0.784 23 D N -1.764 118.748 120.400 0.186 0.000 2.336 23 D HA -0.055 4.585 4.640 0.000 0.000 0.228 23 D C 1.376 177.904 176.300 0.380 0.000 1.120 23 D CA -0.449 53.696 54.000 0.242 0.000 0.839 23 D CB -1.188 39.731 40.800 0.199 0.000 0.932 23 D HN 0.135 nan 8.370 nan 0.000 0.509 24 F N 2.432 122.508 119.950 0.210 0.000 2.102 24 F HA -0.242 4.285 4.527 0.000 0.000 0.298 24 F C 2.404 178.478 175.800 0.457 0.000 1.105 24 F CA 2.169 60.330 58.000 0.267 0.000 1.239 24 F CB -0.158 38.864 39.000 0.036 0.000 0.991 24 F HN 0.086 nan 8.300 nan 0.000 0.474 25 S N -0.976 115.090 115.700 0.611 0.000 2.368 25 S HA -0.221 4.249 4.470 0.000 0.000 0.224 25 S C 1.796 176.592 174.600 0.326 0.000 1.029 25 S CA 1.470 60.028 58.200 0.596 0.000 0.988 25 S CB -0.869 62.655 63.200 0.539 0.000 0.838 25 S HN 0.509 nan 8.310 nan 0.000 0.462 26 D N 0.475 121.020 120.400 0.241 0.000 2.178 26 D HA -0.027 4.614 4.640 0.000 0.000 0.202 26 D C 1.539 177.889 176.300 0.083 0.000 0.974 26 D CA 0.915 54.999 54.000 0.139 0.000 0.841 26 D CB -0.307 40.567 40.800 0.124 0.000 0.953 26 D HN 0.404 nan 8.370 nan 0.000 0.478 27 F N -0.522 119.383 119.950 -0.075 0.000 2.095 27 F HA -0.130 4.398 4.527 0.000 0.000 0.298 27 F C 1.585 177.157 175.800 -0.380 0.000 1.104 27 F CA 1.477 59.289 58.000 -0.314 0.000 1.232 27 F CB -0.677 37.999 39.000 -0.540 0.000 0.987 27 F HN 0.086 nan 8.300 nan 0.000 0.475 28 W N 1.010 122.165 121.300 -0.241 0.000 2.388 28 W HA -0.111 4.549 4.660 0.000 0.000 0.294 28 W C 2.694 179.070 176.519 -0.239 0.000 1.212 28 W CA 1.305 58.461 57.345 -0.316 0.000 1.271 28 W CB -0.369 29.071 29.460 -0.034 0.000 1.126 28 W HN -0.049 nan 8.180 nan 0.000 0.535 29 K N 1.143 121.581 120.400 0.063 0.000 2.057 29 K HA -0.199 4.121 4.320 0.000 0.000 0.207 29 K C 1.845 178.415 176.600 -0.050 0.000 1.049 29 K CA 1.423 57.715 56.287 0.007 0.000 0.931 29 K CB -0.194 32.315 32.500 0.015 0.000 0.714 29 K HN 0.040 nan 8.250 nan 0.000 0.440 30 K N 0.190 120.524 120.400 -0.111 0.000 2.026 30 K HA -0.081 4.239 4.320 0.000 0.000 0.208 30 K C 2.268 178.773 176.600 -0.158 0.000 1.048 30 K CA 1.727 57.940 56.287 -0.123 0.000 0.929 30 K CB -0.061 32.355 32.500 -0.140 0.000 0.713 30 K HN 0.091 nan 8.250 nan 0.000 0.439 31 S N 1.576 117.079 115.700 -0.328 0.000 2.356 31 S HA -0.097 4.373 4.470 0.000 0.000 0.223 31 S C 1.982 176.540 174.600 -0.070 0.000 1.032 31 S CA 1.060 59.078 58.200 -0.304 0.000 1.005 31 S CB -0.262 62.550 63.200 -0.647 0.000 0.867 31 S HN 0.184 nan 8.310 nan 0.000 0.449 32 L N 1.185 122.401 121.223 -0.012 0.000 2.079 32 L HA -0.160 4.180 4.340 0.000 0.000 0.210 32 L C 2.694 179.572 176.870 0.013 0.000 1.081 32 L CA 1.333 56.188 54.840 0.026 0.000 0.752 32 L CB -0.442 41.630 42.059 0.023 0.000 0.896 32 L HN 0.263 nan 8.230 nan 0.000 0.433 33 E N 0.525 120.723 120.200 -0.004 0.000 2.150 33 E HA -0.203 4.147 4.350 0.000 0.000 0.193 33 E C 1.934 178.546 176.600 0.020 0.000 0.985 33 E CA 1.288 57.689 56.400 0.001 0.000 0.814 33 E CB 0.030 29.725 29.700 -0.008 0.000 0.752 33 E HN 0.444 nan 8.360 nan 0.000 0.466 34 E N -0.225 120.002 120.200 0.045 0.000 2.106 34 E HA -0.150 4.200 4.350 0.000 0.000 0.192 34 E C 2.070 178.730 176.600 0.100 0.000 0.984 34 E CA 0.957 57.408 56.400 0.086 0.000 0.806 34 E CB -0.199 29.612 29.700 0.185 0.000 0.750 34 E HN 0.244 nan 8.360 nan 0.000 0.458 35 L N 1.444 122.750 121.223 0.138 0.000 2.046 35 L HA -0.155 4.185 4.340 0.000 0.000 0.208 35 L C 2.359 179.249 176.870 0.033 0.000 1.077 35 L CA 1.724 56.636 54.840 0.121 0.000 0.747 35 L CB -0.278 41.850 42.059 0.115 0.000 0.896 35 L HN -0.095 nan 8.230 nan 0.000 0.432 36 R N -0.621 119.889 120.500 0.018 0.000 2.127 36 R HA -0.196 4.144 4.340 0.000 0.000 0.238 36 R C 2.165 178.459 176.300 -0.010 0.000 1.134 36 R CA 1.856 57.954 56.100 -0.004 0.000 0.975 36 R CB -0.215 30.080 30.300 -0.008 0.000 0.865 36 R HN 0.605 nan 8.270 nan 0.000 0.447 37 Q N -0.359 119.435 119.800 -0.009 0.000 2.488 37 Q HA 0.007 4.347 4.340 0.000 0.000 0.211 37 Q C -0.286 175.696 176.000 -0.030 0.000 0.967 37 Q CA 0.285 56.082 55.803 -0.011 0.000 0.926 37 Q CB 0.529 29.266 28.738 -0.002 0.000 0.992 37 Q HN 0.084 nan 8.270 nan 0.000 0.506 38 V N 2.224 122.094 119.914 -0.072 0.000 2.350 38 V HA 0.099 4.219 4.120 0.000 0.000 0.276 38 V C 0.130 176.205 176.094 -0.032 0.000 1.028 38 V CA -0.617 61.612 62.300 -0.118 0.000 0.860 38 V CB 1.441 33.107 31.823 -0.262 0.000 0.990 38 V HN 0.097 nan 8.190 nan 0.000 0.453 39 E N 2.935 123.141 120.200 0.010 0.000 2.344 39 E HA 0.204 4.554 4.350 0.000 0.000 0.270 39 E C 1.137 177.754 176.600 0.028 0.000 1.021 39 E CA 0.322 56.732 56.400 0.017 0.000 0.887 39 E CB 1.707 31.425 29.700 0.030 0.000 0.997 39 E HN 0.746 nan 8.360 nan 0.000 0.429 40 A N 4.141 126.970 122.820 0.014 0.000 1.908 40 A HA -0.214 4.106 4.320 0.000 0.000 0.218 40 A C 0.613 178.240 177.584 0.071 0.000 1.181 40 A CA 1.217 53.276 52.037 0.037 0.000 0.627 40 A CB -0.489 18.485 19.000 -0.043 0.000 0.818 40 A HN 0.861 nan 8.150 nan 0.000 0.445 41 E N -0.489 119.737 120.200 0.044 0.000 2.149 41 E HA -0.156 4.195 4.350 0.000 0.000 0.191 41 E C -2.210 174.429 176.600 0.066 0.000 1.384 41 E CA 0.274 56.702 56.400 0.048 0.000 0.698 41 E CB -1.505 28.225 29.700 0.050 0.000 1.086 41 E HN 0.630 nan 8.360 nan 0.000 0.338 42 P HA 0.043 nan 4.420 nan 0.000 0.274 42 P C -0.132 177.202 177.300 0.057 0.000 1.231 42 P CA 0.043 63.197 63.100 0.090 0.000 0.790 42 P CB 1.317 33.067 31.700 0.084 0.000 0.951 43 T N -0.532 114.054 114.554 0.053 0.000 2.900 43 T HA 0.648 4.998 4.350 0.000 0.000 0.295 43 T C -1.036 173.678 174.700 0.022 0.000 1.044 43 T CA -0.786 61.332 62.100 0.031 0.000 0.995 43 T CB 1.283 70.174 68.868 0.038 0.000 1.072 43 T HN 0.211 nan 8.240 nan 0.000 0.473 44 L N 1.249 122.475 121.223 0.006 0.000 2.386 44 L HA 0.723 5.063 4.340 0.000 0.000 0.271 44 L C -0.672 176.270 176.870 0.119 0.000 0.993 44 L CA -0.411 54.440 54.840 0.019 0.000 0.819 44 L CB 1.945 43.909 42.059 -0.160 0.000 1.294 44 L HN 0.979 nan 8.230 nan 0.000 0.414 45 E N 1.909 122.252 120.200 0.239 0.000 2.263 45 E HA 0.426 4.777 4.350 0.000 0.000 0.268 45 E C -1.039 175.788 176.600 0.379 0.000 0.884 45 E CA -0.616 55.941 56.400 0.262 0.000 0.766 45 E CB 1.587 31.406 29.700 0.198 0.000 1.196 45 E HN 0.659 nan 8.360 nan 0.000 0.416 46 S N 3.513 119.400 115.700 0.312 0.000 2.546 46 S HA 0.013 4.483 4.470 0.000 0.000 0.290 46 S C -0.531 174.179 174.600 0.184 0.000 1.290 46 S CA -0.250 58.049 58.200 0.164 0.000 1.069 46 S CB 0.191 63.444 63.200 0.088 0.000 0.846 46 S HN 0.506 nan 8.310 nan 0.000 0.495 47 Y N 1.664 121.954 120.300 -0.017 0.000 2.326 47 Y HA 0.380 4.931 4.550 0.000 0.000 0.329 47 Y C -0.910 174.993 175.900 0.005 0.000 0.973 47 Y CA -1.133 57.007 58.100 0.067 0.000 1.162 47 Y CB 1.119 39.705 38.460 0.209 0.000 1.147 47 Y HN 0.693 nan 8.280 nan 0.000 0.456 48 D N 4.674 124.837 120.400 -0.394 0.000 2.389 48 D HA 0.150 4.790 4.640 0.000 0.000 0.247 48 D C -1.451 174.708 176.300 -0.235 0.000 1.128 48 D CA 1.149 54.987 54.000 -0.269 0.000 0.884 48 D CB 0.405 41.061 40.800 -0.239 0.000 1.194 48 D HN 0.522 nan 8.370 nan 0.000 0.441 49 Y N 2.228 122.416 120.300 -0.186 0.000 2.482 49 Y HA 0.287 4.838 4.550 0.000 0.000 0.334 49 Y C -2.375 173.479 175.900 -0.077 0.000 1.091 49 Y CA -2.032 56.001 58.100 -0.113 0.000 1.027 49 Y CB 2.014 40.444 38.460 -0.051 0.000 1.306 49 Y HN 0.248 nan 8.280 nan 0.000 0.446 50 P HA 0.202 nan 4.420 nan 0.000 0.241 50 P C -1.192 176.116 177.300 0.014 0.000 1.760 50 P CA 0.406 63.396 63.100 -0.182 0.000 1.081 50 P CB 0.414 31.945 31.700 -0.281 0.000 1.975 51 V N 2.112 122.117 119.914 0.152 0.000 2.891 51 V HA 0.351 4.471 4.120 0.000 0.000 0.304 51 V C -0.859 175.278 176.094 0.071 0.000 1.171 51 V CA -1.015 61.379 62.300 0.156 0.000 0.943 51 V CB 2.885 34.861 31.823 0.256 0.000 1.037 51 V HN 0.314 nan 8.190 nan 0.000 0.427 52 K N 4.391 124.812 120.400 0.035 0.000 2.172 52 K HA 0.648 4.968 4.320 0.000 0.000 0.276 52 K C 0.829 177.430 176.600 0.003 0.000 1.013 52 K CA 0.583 56.877 56.287 0.011 0.000 0.913 52 K CB 1.269 33.770 32.500 0.001 0.000 1.055 52 K HN 1.724 nan 8.250 nan 0.000 0.461 53 G N 1.379 110.176 108.800 -0.005 0.000 2.176 53 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 53 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 53 G C -0.516 174.368 174.900 -0.027 0.000 0.979 53 G CA 0.121 45.212 45.100 -0.014 0.000 0.641 53 G HN 0.520 nan 8.290 nan 0.000 0.530 54 V N 0.219 120.115 119.914 -0.029 0.000 2.841 54 V HA 0.609 4.729 4.120 0.000 0.000 0.310 54 V C -0.208 175.845 176.094 -0.068 0.000 1.090 54 V CA -1.077 61.190 62.300 -0.057 0.000 0.930 54 V CB 2.098 33.880 31.823 -0.068 0.000 1.014 54 V HN 0.249 nan 8.190 nan 0.000 0.425 55 K N 2.607 122.951 120.400 -0.093 0.000 2.244 55 K HA 0.784 5.104 4.320 0.000 0.000 0.260 55 K C -1.237 175.194 176.600 -0.282 0.000 0.951 55 K CA -0.580 55.603 56.287 -0.173 0.000 0.826 55 K CB 2.347 34.778 32.500 -0.115 0.000 1.108 55 K HN 0.444 nan 8.250 nan 0.000 0.433 56 V N 3.428 123.129 119.914 -0.356 0.000 2.732 56 V HA 0.508 4.628 4.120 0.000 0.000 0.310 56 V C -1.015 174.838 176.094 -0.402 0.000 1.053 56 V CA -0.776 61.387 62.300 -0.227 0.000 0.957 56 V CB 0.952 32.756 31.823 -0.032 0.000 1.018 56 V HN 0.618 nan 8.190 nan 0.000 0.452 57 Y N 1.158 121.630 120.300 0.286 0.000 2.588 57 Y HA 0.707 5.257 4.550 0.000 0.000 0.343 57 Y C -0.191 175.931 175.900 0.369 0.000 1.065 57 Y CA -1.158 57.140 58.100 0.330 0.000 1.038 57 Y CB 1.633 40.264 38.460 0.285 0.000 1.297 57 Y HN 0.498 nan 8.280 nan 0.000 0.467 58 R N 2.015 122.774 120.500 0.431 0.000 2.207 58 R HA 0.575 4.915 4.340 0.000 0.000 0.334 58 R C -1.868 174.549 176.300 0.195 0.000 1.013 58 R CA -0.520 55.686 56.100 0.177 0.000 0.858 58 R CB 0.326 30.674 30.300 0.081 0.000 1.094 58 R HN 0.657 nan 8.270 nan 0.000 0.457 59 L N 3.937 125.282 121.223 0.203 0.000 2.317 59 L HA 0.707 5.047 4.340 0.000 0.000 0.281 59 L C -0.761 176.170 176.870 0.102 0.000 1.024 59 L CA 0.186 55.110 54.840 0.139 0.000 0.810 59 L CB 1.937 44.028 42.059 0.053 0.000 1.240 59 L HN 0.887 nan 8.230 nan 0.000 0.427 60 T N 1.757 116.345 114.554 0.057 0.000 2.903 60 T HA 0.795 5.145 4.350 0.000 0.000 0.299 60 T C -0.980 173.758 174.700 0.063 0.000 1.093 60 T CA -0.466 61.627 62.100 -0.011 0.000 1.002 60 T CB 1.534 70.389 68.868 -0.023 0.000 1.127 60 T HN 0.769 nan 8.240 nan 0.000 0.488 61 Y N -0.880 119.414 120.300 -0.010 0.000 2.624 61 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 61 Y C -1.106 174.796 175.900 0.003 0.000 1.155 61 Y CA -1.491 56.595 58.100 -0.024 0.000 1.046 61 Y CB 0.976 39.391 38.460 -0.075 0.000 1.316 61 Y HN 0.530 nan 8.280 nan 0.000 0.457 62 Q N 1.803 121.730 119.800 0.212 0.000 2.259 62 Q HA 0.625 4.965 4.340 0.000 0.000 0.249 62 Q C -0.665 175.456 176.000 0.201 0.000 0.914 62 Q CA -0.300 55.579 55.803 0.126 0.000 0.904 62 Q CB 1.976 30.770 28.738 0.094 0.000 1.213 62 Q HN 0.849 nan 8.270 nan 0.000 0.428 63 S N 0.643 116.412 115.700 0.115 0.000 2.911 63 S HA 0.539 5.009 4.470 0.000 0.000 0.319 63 S C -1.038 173.604 174.600 0.070 0.000 1.154 63 S CA -0.743 57.550 58.200 0.155 0.000 0.857 63 S CB 0.384 63.727 63.200 0.238 0.000 1.279 63 S HN 0.487 nan 8.310 nan 0.000 0.593 64 F N 2.208 122.145 119.950 -0.022 0.000 2.623 64 F HA 0.335 4.862 4.527 0.000 0.000 0.381 64 F C 1.483 177.243 175.800 -0.068 0.000 1.081 64 F CA 1.758 59.725 58.000 -0.056 0.000 1.293 64 F CB -0.129 38.864 39.000 -0.011 0.000 1.006 64 F HN 0.905 nan 8.300 nan 0.000 0.578 65 G N 5.091 113.357 108.800 -0.890 0.000 2.168 65 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 65 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 65 G C 0.267 175.060 174.900 -0.178 0.000 0.997 65 G CA 0.319 45.045 45.100 -0.623 0.000 0.708 65 G HN 1.493 nan 8.290 nan 0.000 0.520 66 H N -1.494 117.490 119.070 -0.143 0.000 2.839 66 H HA -0.164 4.392 4.556 0.000 0.000 0.298 66 H C 0.634 175.936 175.328 -0.043 0.000 1.224 66 H CA 1.197 57.206 56.048 -0.066 0.000 1.144 66 H CB -1.824 27.896 29.762 -0.070 0.000 1.372 66 H HN 0.588 nan 8.280 nan 0.000 0.408 67 S N 0.590 116.301 115.700 0.017 0.000 2.562 67 S HA 0.286 4.756 4.470 0.000 0.000 0.275 67 S C 0.786 175.381 174.600 -0.008 0.000 1.281 67 S CA -0.763 57.446 58.200 0.016 0.000 1.045 67 S CB 2.312 65.525 63.200 0.020 0.000 0.962 67 S HN 0.314 nan 8.310 nan 0.000 0.503 68 K N 3.770 124.153 120.400 -0.028 0.000 2.267 68 K HA 0.280 4.600 4.320 0.000 0.000 0.282 68 K C -0.662 175.848 176.600 -0.151 0.000 1.078 68 K CA -0.434 55.807 56.287 -0.076 0.000 0.903 68 K CB 0.124 32.598 32.500 -0.043 0.000 1.111 68 K HN 0.396 nan 8.250 nan 0.000 0.475 69 I N 3.500 123.874 120.570 -0.327 0.000 2.499 69 I HA 0.315 4.485 4.170 0.000 0.000 0.296 69 I C 0.363 176.250 176.117 -0.383 0.000 0.992 69 I CA -0.326 60.726 61.300 -0.414 0.000 1.297 69 I CB 1.306 38.885 38.000 -0.701 0.000 1.410 69 I HN 0.757 nan 8.210 nan 0.000 0.507 70 E N 2.189 122.294 120.200 -0.159 0.000 2.459 70 E HA 0.841 5.191 4.350 0.000 0.000 0.275 70 E C -0.676 175.954 176.600 0.051 0.000 0.987 70 E CA -1.187 55.192 56.400 -0.035 0.000 0.828 70 E CB 2.860 32.500 29.700 -0.099 0.000 1.428 70 E HN 0.809 nan 8.360 nan 0.000 0.457 71 G N 0.045 108.869 108.800 0.041 0.000 2.347 71 G HA2 0.280 4.240 3.960 0.000 0.000 0.303 71 G HA3 0.280 4.240 3.960 0.000 0.000 0.303 71 G C -1.708 173.172 174.900 -0.033 0.000 1.481 71 G CA -1.115 43.899 45.100 -0.144 0.000 0.914 71 G HN 0.256 nan 8.290 nan 0.000 0.638 72 F N 0.252 120.251 119.950 0.082 0.000 2.389 72 F HA 0.577 5.105 4.527 0.000 0.000 0.337 72 F C 0.159 176.189 175.800 0.384 0.000 1.112 72 F CA -0.030 58.051 58.000 0.136 0.000 1.192 72 F CB 1.312 40.277 39.000 -0.058 0.000 1.185 72 F HN 0.503 nan 8.300 nan 0.000 0.552 73 Y N 2.565 123.164 120.300 0.499 0.000 2.346 73 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 73 Y C -1.207 174.927 175.900 0.391 0.000 0.985 73 Y CA -1.488 56.895 58.100 0.472 0.000 1.112 73 Y CB 1.120 39.849 38.460 0.449 0.000 1.170 73 Y HN 0.632 nan 8.280 nan 0.000 0.447 74 A N 5.652 128.420 122.820 -0.087 0.000 2.343 74 A HA 0.837 5.157 4.320 0.000 0.000 0.316 74 A C -1.829 175.560 177.584 -0.325 0.000 1.104 74 A CA -0.637 51.300 52.037 -0.167 0.000 0.768 74 A CB 1.074 20.026 19.000 -0.080 0.000 1.213 74 A HN 0.568 nan 8.150 nan 0.000 0.456 75 V N 2.804 122.551 119.914 -0.279 0.000 2.656 75 V HA 0.424 4.544 4.120 0.000 0.000 0.307 75 V C -2.615 173.341 176.094 -0.229 0.000 1.051 75 V CA -2.133 59.993 62.300 -0.290 0.000 0.893 75 V CB 1.828 33.509 31.823 -0.237 0.000 0.999 75 V HN 0.753 nan 8.190 nan 0.000 0.426 76 P HA 0.036 nan 4.420 nan 0.000 0.265 76 P C -0.424 176.779 177.300 -0.161 0.000 1.193 76 P CA 0.151 63.102 63.100 -0.248 0.000 0.765 76 P CB 0.367 31.869 31.700 -0.331 0.000 0.823 77 D N 3.256 123.623 120.400 -0.055 0.000 2.845 77 D HA 0.051 4.691 4.640 0.000 0.000 0.235 77 D C -0.248 176.077 176.300 0.043 0.000 1.158 77 D CA 0.104 54.106 54.000 0.004 0.000 0.990 77 D CB -0.460 40.339 40.800 -0.002 0.000 1.094 77 D HN 0.337 nan 8.370 nan 0.000 0.486 78 Q N -1.337 118.525 119.800 0.103 0.000 2.575 78 Q HA 0.335 4.675 4.340 0.000 0.000 0.290 78 Q C -0.870 175.258 176.000 0.214 0.000 0.963 78 Q CA -1.089 54.793 55.803 0.131 0.000 0.783 78 Q CB 0.253 29.060 28.738 0.115 0.000 1.467 78 Q HN 0.079 nan 8.270 nan 0.000 0.402 79 T N -0.534 114.085 114.554 0.109 0.000 2.908 79 T HA 0.426 4.776 4.350 0.000 0.000 0.301 79 T C 0.667 175.315 174.700 -0.087 0.000 1.019 79 T CA 0.243 62.368 62.100 0.043 0.000 1.152 79 T CB 0.503 69.374 68.868 0.005 0.000 0.966 79 T HN 0.738 nan 8.240 nan 0.000 0.540 80 G N 2.947 111.571 108.800 -0.294 0.000 2.641 80 G HA2 0.640 4.601 3.960 0.000 0.000 0.239 80 G HA3 0.640 4.601 3.960 0.000 0.000 0.239 80 G C -2.298 172.407 174.900 -0.326 0.000 1.402 80 G CA -1.518 43.101 45.100 -0.801 0.000 1.046 80 G HN 0.696 nan 8.290 nan 0.000 0.565 81 P HA 0.314 nan 4.420 nan 0.000 0.269 81 P C -1.004 176.077 177.300 -0.364 0.000 1.215 81 P CA 0.251 63.203 63.100 -0.247 0.000 0.780 81 P CB 0.439 32.095 31.700 -0.073 0.000 0.898 82 H N 0.211 119.323 119.070 0.071 0.000 2.679 82 H HA 0.450 5.006 4.556 0.000 0.000 0.367 82 H C -2.165 173.222 175.328 0.098 0.000 1.162 82 H CA -2.020 54.069 56.048 0.068 0.000 1.181 82 H CB 0.860 30.667 29.762 0.075 0.000 1.693 82 H HN 0.335 nan 8.280 nan 0.000 0.538 83 P HA 0.358 nan 4.420 nan 0.000 0.274 83 P C -1.017 176.473 177.300 0.317 0.000 1.246 83 P CA -0.386 62.859 63.100 0.242 0.000 0.795 83 P CB 1.199 33.058 31.700 0.264 0.000 1.006 84 A N 1.057 124.035 122.820 0.262 0.000 2.566 84 A HA 0.806 5.126 4.320 0.000 0.000 0.292 84 A C -1.364 176.270 177.584 0.083 0.000 1.112 84 A CA -0.732 51.440 52.037 0.226 0.000 0.707 84 A CB 1.173 20.293 19.000 0.200 0.000 1.302 84 A HN 0.445 nan 8.150 nan 0.000 0.409 85 L N 0.438 121.672 121.223 0.018 0.000 2.422 85 L HA 0.631 4.971 4.340 0.000 0.000 0.264 85 L C -1.161 175.629 176.870 -0.133 0.000 0.984 85 L CA -1.017 53.717 54.840 -0.177 0.000 0.819 85 L CB 2.310 44.093 42.059 -0.459 0.000 1.330 85 L HN 0.428 nan 8.230 nan 0.000 0.410 86 V N 2.796 122.574 119.914 -0.226 0.000 2.357 86 V HA 0.459 4.579 4.120 0.000 0.000 0.284 86 V C -0.124 175.589 176.094 -0.635 0.000 1.018 86 V CA -0.553 61.552 62.300 -0.326 0.000 0.841 86 V CB 1.726 33.376 31.823 -0.288 0.000 0.991 86 V HN 0.645 nan 8.190 nan 0.000 0.437 87 R N 4.511 124.642 120.500 -0.615 0.000 2.294 87 R HA 0.559 4.899 4.340 0.000 0.000 0.319 87 R C -1.678 174.256 176.300 -0.610 0.000 0.984 87 R CA -0.385 55.403 56.100 -0.521 0.000 0.861 87 R CB 1.036 31.169 30.300 -0.278 0.000 1.104 87 R HN 0.526 nan 8.270 nan 0.000 0.451 88 F N 3.559 123.469 119.950 -0.066 0.000 2.458 88 F HA 0.266 4.793 4.527 0.000 0.000 0.336 88 F C 0.637 176.431 175.800 -0.009 0.000 1.114 88 F CA -0.873 57.078 58.000 -0.081 0.000 0.987 88 F CB 1.225 40.168 39.000 -0.095 0.000 1.130 88 F HN 0.661 nan 8.300 nan 0.000 0.458 89 H N 0.312 119.495 119.070 0.187 0.000 2.499 89 H HA 0.722 5.278 4.556 0.000 0.000 0.352 89 H C 0.286 175.718 175.328 0.173 0.000 1.237 89 H CA -1.012 55.126 56.048 0.148 0.000 1.343 89 H CB 0.391 30.210 29.762 0.096 0.000 1.578 89 H HN 0.701 nan 8.280 nan 0.000 0.577 90 G N -0.628 108.414 108.800 0.404 0.000 2.606 90 G HA2 0.108 4.068 3.960 0.000 0.000 0.252 90 G HA3 0.108 4.068 3.960 0.000 0.000 0.252 90 G C -1.069 174.066 174.900 0.393 0.000 1.206 90 G CA -0.718 44.590 45.100 0.348 0.000 0.861 90 G HN 0.738 nan 8.290 nan 0.000 0.561 91 Y N 1.009 121.410 120.300 0.169 0.000 2.745 91 Y HA -0.056 4.494 4.550 0.000 0.000 0.335 91 Y C 1.395 177.394 175.900 0.164 0.000 1.212 91 Y CA 1.080 59.265 58.100 0.142 0.000 1.535 91 Y CB 0.129 38.615 38.460 0.044 0.000 1.220 91 Y HN 0.843 nan 8.280 nan 0.000 0.531 92 N N 2.690 121.271 118.700 -0.198 0.000 2.681 92 N HA -0.270 4.470 4.740 0.000 0.000 0.250 92 N C -0.438 175.084 175.510 0.021 0.000 1.133 92 N CA 1.250 54.247 53.050 -0.088 0.000 0.732 92 N CB -1.137 37.363 38.487 0.021 0.000 1.107 92 N HN 0.717 nan 8.380 nan 0.000 0.559 93 A N -1.084 121.794 122.820 0.096 0.000 2.630 93 A HA 0.451 4.771 4.320 0.000 0.000 0.290 93 A C 0.431 178.095 177.584 0.133 0.000 1.267 93 A CA 0.332 52.481 52.037 0.186 0.000 0.950 93 A CB 0.286 19.452 19.000 0.278 0.000 1.144 93 A HN 0.366 nan 8.150 nan 0.000 0.527 94 S N 0.267 115.864 115.700 -0.171 0.000 2.438 94 S HA 0.640 5.110 4.470 0.000 0.000 0.316 94 S C -1.348 173.119 174.600 -0.222 0.000 1.084 94 S CA -0.278 57.763 58.200 -0.264 0.000 1.107 94 S CB 0.039 62.723 63.200 -0.859 0.000 0.981 94 S HN 0.287 nan 8.310 nan 0.000 0.466 95 Y N 2.806 123.075 120.300 -0.052 0.000 2.331 95 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 95 Y C 0.577 176.491 175.900 0.023 0.000 0.976 95 Y CA -0.930 57.172 58.100 0.004 0.000 1.137 95 Y CB 0.984 39.468 38.460 0.041 0.000 1.172 95 Y HN 0.672 nan 8.280 nan 0.000 0.478 96 D N 2.643 123.119 120.400 0.128 0.000 2.751 96 D HA -0.194 4.446 4.640 0.000 0.000 0.233 96 D C 1.373 177.778 176.300 0.175 0.000 1.149 96 D CA 1.788 55.874 54.000 0.143 0.000 0.682 96 D CB -1.092 39.803 40.800 0.158 0.000 1.068 96 D HN 1.095 nan 8.370 nan 0.000 0.429 97 G N -1.157 107.710 108.800 0.111 0.000 2.175 97 G HA2 -0.112 3.848 3.960 0.000 0.000 0.265 97 G HA3 -0.112 3.848 3.960 0.000 0.000 0.265 97 G C 1.112 176.096 174.900 0.140 0.000 0.979 97 G CA 0.963 46.145 45.100 0.137 0.000 0.663 97 G HN 1.641 nan 8.290 nan 0.000 0.533 98 G N -0.624 108.228 108.800 0.087 0.000 2.305 98 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 98 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 98 G C 1.123 176.021 174.900 -0.003 0.000 1.036 98 G CA 0.873 46.014 45.100 0.069 0.000 0.887 98 G HN 1.576 nan 8.290 nan 0.000 0.505 99 I N -0.721 119.757 120.570 -0.152 0.000 2.286 99 I HA -0.190 3.980 4.170 0.000 0.000 0.248 99 I C 2.495 178.370 176.117 -0.404 0.000 1.115 99 I CA 1.703 62.764 61.300 -0.397 0.000 1.392 99 I CB -0.082 37.460 38.000 -0.764 0.000 1.065 99 I HN 0.464 nan 8.210 nan 0.000 0.418 100 H N 0.370 119.433 119.070 -0.012 0.000 2.389 100 H HA -0.128 4.429 4.556 0.000 0.000 0.299 100 H C 1.666 176.963 175.328 -0.052 0.000 1.081 100 H CA 1.513 57.564 56.048 0.005 0.000 1.345 100 H CB -0.459 29.344 29.762 0.067 0.000 1.393 100 H HN 0.422 nan 8.280 nan 0.000 0.520 101 D N 0.700 121.135 120.400 0.060 0.000 2.149 101 D HA -0.084 4.556 4.640 0.000 0.000 0.201 101 D C 2.329 178.673 176.300 0.073 0.000 0.972 101 D CA 0.238 54.250 54.000 0.021 0.000 0.835 101 D CB 0.029 40.877 40.800 0.081 0.000 0.966 101 D HN 0.197 nan 8.370 nan 0.000 0.476 102 I N 0.801 121.424 120.570 0.088 0.000 2.179 102 I HA -0.188 3.982 4.170 0.000 0.000 0.242 102 I C 2.559 178.713 176.117 0.062 0.000 1.088 102 I CA 0.687 62.071 61.300 0.140 0.000 1.357 102 I CB -1.135 36.909 38.000 0.073 0.000 1.051 102 I HN -0.081 nan 8.210 nan 0.000 0.409 103 V N 1.629 121.466 119.914 -0.128 0.000 2.332 103 V HA -0.274 3.846 4.120 0.000 0.000 0.248 103 V C 2.254 178.317 176.094 -0.052 0.000 1.055 103 V CA 1.759 63.938 62.300 -0.201 0.000 1.038 103 V CB -0.804 30.708 31.823 -0.518 0.000 0.651 103 V HN 0.420 nan 8.190 nan 0.000 0.450 104 N N -1.031 117.643 118.700 -0.043 0.000 2.223 104 N HA -0.176 4.564 4.740 0.000 0.000 0.185 104 N C 1.516 177.046 175.510 0.033 0.000 1.016 104 N CA 1.434 54.463 53.050 -0.035 0.000 0.863 104 N CB -0.398 38.004 38.487 -0.142 0.000 0.983 104 N HN 0.635 nan 8.380 nan 0.000 0.429 105 W N 1.516 122.875 121.300 0.097 0.000 2.358 105 W HA -0.039 4.621 4.660 0.000 0.000 0.303 105 W C 2.469 179.124 176.519 0.228 0.000 1.208 105 W CA 1.150 58.591 57.345 0.160 0.000 1.274 105 W CB -0.305 29.204 29.460 0.081 0.000 1.138 105 W HN 0.035 nan 8.180 nan 0.000 0.515 106 A N 0.006 123.019 122.820 0.322 0.000 1.933 106 A HA -0.188 4.132 4.320 0.000 0.000 0.218 106 A C 1.903 179.546 177.584 0.099 0.000 1.175 106 A CA 1.373 53.504 52.037 0.157 0.000 0.628 106 A CB -0.983 18.029 19.000 0.020 0.000 0.814 106 A HN 0.325 nan 8.150 nan 0.000 0.444 107 L N -1.373 119.906 121.223 0.092 0.000 2.201 107 L HA -0.146 4.194 4.340 0.000 0.000 0.212 107 L C 2.147 179.013 176.870 -0.008 0.000 1.105 107 L CA 0.894 55.744 54.840 0.016 0.000 0.775 107 L CB -0.502 41.550 42.059 -0.011 0.000 0.913 107 L HN 0.509 nan 8.230 nan 0.000 0.440 108 H N -0.447 118.662 119.070 0.065 0.000 2.556 108 H HA 0.034 4.590 4.556 0.000 0.000 0.268 108 H C 1.482 176.779 175.328 -0.052 0.000 0.996 108 H CA 0.835 56.935 56.048 0.087 0.000 1.157 108 H CB 0.495 30.411 29.762 0.257 0.000 1.355 108 H HN 0.492 nan 8.280 nan 0.000 0.597 109 G N 0.174 108.971 108.800 -0.004 0.000 2.163 109 G HA2 -0.225 3.735 3.960 0.000 0.000 0.213 109 G HA3 -0.225 3.735 3.960 0.000 0.000 0.213 109 G C -0.643 174.093 174.900 -0.273 0.000 0.991 109 G CA -0.426 44.559 45.100 -0.192 0.000 0.653 109 G HN 0.296 nan 8.290 nan 0.000 0.518 110 Y N 0.640 121.038 120.300 0.164 0.000 2.352 110 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 110 Y C 0.646 176.592 175.900 0.077 0.000 0.992 110 Y CA -0.588 57.594 58.100 0.136 0.000 1.100 110 Y CB 1.882 40.432 38.460 0.149 0.000 1.192 110 Y HN 0.424 nan 8.280 nan 0.000 0.458 111 A N 2.738 125.689 122.820 0.219 0.000 2.438 111 A HA 0.486 4.806 4.320 0.000 0.000 0.280 111 A C -0.176 177.560 177.584 0.254 0.000 1.160 111 A CA -0.101 52.014 52.037 0.129 0.000 0.821 111 A CB -0.502 18.656 19.000 0.264 0.000 1.101 111 A HN 0.706 nan 8.150 nan 0.000 0.515 112 T N 2.991 117.659 114.554 0.191 0.000 2.807 112 T HA 0.504 4.855 4.350 0.000 0.000 0.279 112 T C -1.005 173.949 174.700 0.422 0.000 0.993 112 T CA -0.098 62.152 62.100 0.250 0.000 0.970 112 T CB 0.707 69.694 68.868 0.199 0.000 0.950 112 T HN 0.464 nan 8.240 nan 0.000 0.441 113 F N 2.655 122.743 119.950 0.229 0.000 2.427 113 F HA 0.643 5.170 4.527 0.000 0.000 0.348 113 F C 0.290 176.117 175.800 0.044 0.000 1.125 113 F CA -1.286 56.852 58.000 0.229 0.000 0.989 113 F CB 1.059 40.158 39.000 0.165 0.000 1.165 113 F HN 0.625 nan 8.300 nan 0.000 0.442 114 G N 7.744 116.268 108.800 -0.461 0.000 2.696 114 G HA2 0.280 4.240 3.960 0.000 0.000 0.329 114 G HA3 0.280 4.240 3.960 0.000 0.000 0.329 114 G C -0.273 174.117 174.900 -0.850 0.000 0.973 114 G CA -0.703 44.107 45.100 -0.483 0.000 1.257 114 G HN 0.765 nan 8.290 nan 0.000 0.456 115 M N 3.165 122.163 119.600 -1.004 0.000 2.246 115 M HA 0.224 4.704 4.480 0.000 0.000 0.350 115 M C -0.405 175.807 176.300 -0.147 0.000 1.406 115 M CA 0.058 54.966 55.300 -0.653 0.000 1.089 115 M CB 0.343 32.894 32.600 -0.083 0.000 1.782 115 M HN 0.190 nan 8.290 nan 0.000 0.457 116 L N 6.018 127.202 121.223 -0.066 0.000 2.290 116 L HA 0.349 4.689 4.340 0.000 0.000 0.284 116 L C -0.468 176.464 176.870 0.103 0.000 1.078 116 L CA -0.954 53.960 54.840 0.124 0.000 0.815 116 L CB 1.124 43.184 42.059 0.001 0.000 1.162 116 L HN 0.436 nan 8.230 nan 0.000 0.435 117 V N 3.999 124.007 119.914 0.157 0.000 2.488 117 V HA 0.157 4.277 4.120 0.000 0.000 0.277 117 V C 0.720 176.777 176.094 -0.062 0.000 1.046 117 V CA -0.710 61.567 62.300 -0.038 0.000 0.986 117 V CB 0.690 32.405 31.823 -0.181 0.000 0.989 117 V HN 0.725 nan 8.190 nan 0.000 0.475 118 R N 4.096 124.541 120.500 -0.091 0.000 3.411 118 R HA -0.117 4.223 4.340 0.000 0.000 0.241 118 R C 1.497 177.771 176.300 -0.044 0.000 0.689 118 R CA 0.971 57.031 56.100 -0.066 0.000 1.022 118 R CB -0.762 29.466 30.300 -0.121 0.000 0.958 118 R HN 1.255 nan 8.270 nan 0.000 0.361 119 G N 2.015 110.824 108.800 0.015 0.000 2.257 119 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 119 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 119 G C 0.707 175.625 174.900 0.031 0.000 0.984 119 G CA 0.885 46.053 45.100 0.112 0.000 0.626 119 G HN 0.646 nan 8.290 nan 0.000 0.540 120 Q N -0.851 118.793 119.800 -0.260 0.000 2.010 120 Q HA 0.364 4.704 4.340 0.000 0.000 0.215 120 Q C 2.774 178.691 176.000 -0.139 0.000 0.984 120 Q CA 0.543 56.137 55.803 -0.349 0.000 0.853 120 Q CB -0.372 28.032 28.738 -0.557 0.000 0.922 120 Q HN 0.413 nan 8.270 nan 0.000 0.478 121 G N -0.394 108.319 108.800 -0.143 0.000 2.572 121 G HA2 0.301 4.261 3.960 0.000 0.000 0.216 121 G HA3 0.301 4.261 3.960 0.000 0.000 0.216 121 G C 0.384 175.216 174.900 -0.113 0.000 1.133 121 G CA 0.707 45.668 45.100 -0.231 0.000 0.791 121 G HN 0.504 nan 8.290 nan 0.000 0.538 122 G N -2.021 106.746 108.800 -0.054 0.000 2.344 122 G HA2 0.493 4.453 3.960 0.000 0.000 0.282 122 G HA3 0.493 4.453 3.960 0.000 0.000 0.282 122 G C -0.655 174.226 174.900 -0.032 0.000 1.281 122 G CA 0.220 45.291 45.100 -0.048 0.000 0.877 122 G HN 1.073 nan 8.290 nan 0.000 0.494 123 S N -1.041 114.632 115.700 -0.045 0.000 3.089 123 S HA -0.090 4.380 4.470 0.000 0.000 0.857 123 S C -0.099 174.488 174.600 -0.020 0.000 1.012 123 S CA 0.759 58.930 58.200 -0.048 0.000 1.286 123 S CB -0.327 62.842 63.200 -0.052 0.000 0.913 123 S HN 1.187 nan 8.310 nan 0.000 0.247 124 E N 1.022 121.209 120.200 -0.021 0.000 2.331 124 E HA 0.339 4.689 4.350 0.000 0.000 0.272 124 E C -0.701 175.910 176.600 0.017 0.000 1.036 124 E CA -0.487 55.916 56.400 0.006 0.000 0.864 124 E CB 0.721 30.422 29.700 0.001 0.000 1.035 124 E HN 0.474 nan 8.360 nan 0.000 0.408 125 D N 2.900 123.328 120.400 0.047 0.000 2.454 125 D HA 0.078 4.718 4.640 0.000 0.000 0.247 125 D C 0.508 176.844 176.300 0.060 0.000 1.129 125 D CA -0.447 53.589 54.000 0.060 0.000 0.877 125 D CB 1.262 42.129 40.800 0.112 0.000 1.082 125 D HN 0.469 nan 8.370 nan 0.000 0.537 126 T N -0.176 114.403 114.554 0.041 0.000 3.118 126 T HA 0.018 4.368 4.350 0.000 0.000 0.260 126 T C 0.905 175.623 174.700 0.029 0.000 1.139 126 T CA -0.049 62.067 62.100 0.027 0.000 1.085 126 T CB -0.341 68.531 68.868 0.007 0.000 0.934 126 T HN 0.290 nan 8.240 nan 0.000 0.518 127 S N 1.330 117.063 115.700 0.054 0.000 2.549 127 S HA 0.420 4.890 4.470 0.000 0.000 0.283 127 S C 0.135 174.773 174.600 0.065 0.000 1.320 127 S CA -0.901 57.340 58.200 0.067 0.000 1.058 127 S CB 1.083 64.350 63.200 0.112 0.000 0.882 127 S HN 0.306 nan 8.310 nan 0.000 0.498 128 V N 3.235 123.181 119.914 0.054 0.000 2.732 128 V HA 0.340 4.460 4.120 0.000 0.000 0.297 128 V C 0.280 176.412 176.094 0.062 0.000 1.060 128 V CA -0.304 62.028 62.300 0.053 0.000 1.038 128 V CB 1.352 33.200 31.823 0.041 0.000 1.003 128 V HN 1.081 nan 8.190 nan 0.000 0.481 129 T N 9.163 123.758 114.554 0.069 0.000 2.739 129 T HA 0.272 4.623 4.350 0.000 0.000 0.298 129 T C -1.655 173.095 174.700 0.083 0.000 0.929 129 T CA -0.510 61.641 62.100 0.085 0.000 1.014 129 T CB 0.977 69.918 68.868 0.123 0.000 0.914 129 T HN 0.737 nan 8.240 nan 0.000 0.509 130 P HA 0.123 nan 4.420 nan 0.000 0.220 130 P C 0.861 178.210 177.300 0.083 0.000 1.148 130 P CA 0.624 63.768 63.100 0.073 0.000 0.803 130 P CB 0.259 32.002 31.700 0.071 0.000 0.782 131 G N -2.387 106.482 108.800 0.115 0.000 2.435 131 G HA2 0.451 4.411 3.960 0.000 0.000 0.296 131 G HA3 0.451 4.411 3.960 0.000 0.000 0.296 131 G C -0.861 174.132 174.900 0.156 0.000 1.240 131 G CA -0.215 44.952 45.100 0.112 0.000 0.872 131 G HN 0.136 nan 8.290 nan 0.000 0.480 132 G N -0.729 108.147 108.800 0.126 0.000 2.442 132 G HA2 0.603 4.563 3.960 0.000 0.000 0.249 132 G HA3 0.603 4.563 3.960 0.000 0.000 0.249 132 G C -0.221 174.845 174.900 0.276 0.000 1.263 132 G CA 0.767 45.931 45.100 0.107 0.000 0.846 132 G HN 1.477 nan 8.290 nan 0.000 0.555 133 H N -1.334 117.824 119.070 0.146 0.000 2.990 133 H HA 0.731 5.287 4.556 0.000 0.000 0.336 133 H C -0.111 175.303 175.328 0.144 0.000 1.306 133 H CA -0.588 55.607 56.048 0.245 0.000 1.118 133 H CB 0.895 30.713 29.762 0.093 0.000 1.856 133 H HN 0.714 nan 8.280 nan 0.000 0.538 134 A N 1.773 124.779 122.820 0.310 0.000 2.386 134 A HA 0.323 4.643 4.320 0.000 0.000 0.248 134 A C 0.192 177.823 177.584 0.079 0.000 1.082 134 A CA -0.752 51.359 52.037 0.125 0.000 0.789 134 A CB 0.168 19.254 19.000 0.144 0.000 1.025 134 A HN 0.807 nan 8.150 nan 0.000 0.490 135 L N 1.743 122.952 121.223 -0.023 0.000 2.706 135 L HA 0.306 4.646 4.340 0.000 0.000 0.282 135 L C 0.724 177.579 176.870 -0.025 0.000 1.219 135 L CA 2.490 57.289 54.840 -0.068 0.000 0.935 135 L CB -1.148 40.874 42.059 -0.062 0.000 1.204 135 L HN 1.515 nan 8.230 nan 0.000 0.491 136 G N 5.761 114.486 108.800 -0.125 0.000 2.384 136 G HA2 -0.164 3.796 3.960 0.000 0.000 0.668 136 G HA3 -0.164 3.796 3.960 0.000 0.000 0.668 136 G C -0.137 174.628 174.900 -0.225 0.000 1.280 136 G CA -0.081 44.908 45.100 -0.184 0.000 0.992 136 G HN 0.639 nan 8.290 nan 0.000 0.512 137 W N -0.163 121.089 121.300 -0.081 0.000 2.996 137 W HA 0.157 4.817 4.660 0.000 0.000 0.270 137 W C 2.392 178.666 176.519 -0.408 0.000 1.280 137 W CA 0.491 57.527 57.345 -0.514 0.000 1.549 137 W CB -0.261 28.591 29.460 -1.013 0.000 1.079 137 W HN 0.366 nan 8.180 nan 0.000 0.629 138 M N 0.319 120.024 119.600 0.176 0.000 2.202 138 M HA -0.113 4.367 4.480 0.000 0.000 0.262 138 M C 1.691 178.064 176.300 0.122 0.000 1.063 138 M CA 1.962 57.388 55.300 0.209 0.000 1.097 138 M CB -1.929 30.800 32.600 0.215 0.000 1.382 138 M HN -0.050 nan 8.290 nan 0.000 0.413 139 T N -3.407 111.114 114.554 -0.056 0.000 3.129 139 T HA 0.178 4.528 4.350 0.000 0.000 0.267 139 T C 0.464 174.975 174.700 -0.315 0.000 1.018 139 T CA -0.468 61.501 62.100 -0.217 0.000 0.903 139 T CB 0.197 68.797 68.868 -0.446 0.000 1.067 139 T HN 0.230 nan 8.240 nan 0.000 0.549 140 K N 1.661 121.770 120.400 -0.487 0.000 2.412 140 K HA 0.374 4.694 4.320 0.000 0.000 0.284 140 K C 1.301 177.791 176.600 -0.184 0.000 1.046 140 K CA 0.842 56.746 56.287 -0.638 0.000 0.999 140 K CB -0.471 31.672 32.500 -0.594 0.000 0.941 140 K HN 0.394 nan 8.250 nan 0.000 0.474 141 G N 4.496 113.247 108.800 -0.082 0.000 2.179 141 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 141 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 141 G C 0.498 175.458 174.900 0.101 0.000 1.010 141 G CA 0.401 45.523 45.100 0.038 0.000 0.736 141 G HN 0.807 nan 8.290 nan 0.000 0.513 142 I N -0.296 120.285 120.570 0.019 0.000 3.083 142 I HA 0.051 4.221 4.170 0.000 0.000 0.273 142 I C 2.235 178.277 176.117 -0.125 0.000 1.297 142 I CA 0.678 61.898 61.300 -0.134 0.000 1.452 142 I CB 0.016 37.765 38.000 -0.418 0.000 1.078 142 I HN 0.381 nan 8.210 nan 0.000 0.484 143 L N -0.649 120.564 121.223 -0.015 0.000 2.554 143 L HA 0.059 4.399 4.340 0.000 0.000 0.226 143 L C 0.757 177.629 176.870 0.005 0.000 1.137 143 L CA 0.180 55.034 54.840 0.024 0.000 0.863 143 L CB -0.177 41.929 42.059 0.079 0.000 0.985 143 L HN 0.163 nan 8.230 nan 0.000 0.451 144 S N -0.593 115.105 115.700 -0.004 0.000 2.572 144 S HA 0.201 4.671 4.470 0.000 0.000 0.274 144 S C 0.746 175.324 174.600 -0.038 0.000 1.150 144 S CA -0.905 57.277 58.200 -0.029 0.000 0.944 144 S CB 1.410 64.609 63.200 -0.003 0.000 1.071 144 S HN 0.290 nan 8.310 nan 0.000 0.479 145 K N 2.467 122.749 120.400 -0.196 0.000 2.211 145 K HA -0.120 4.200 4.320 0.000 0.000 0.204 145 K C 0.303 176.896 176.600 -0.013 0.000 1.047 145 K CA 1.706 57.807 56.287 -0.309 0.000 0.935 145 K CB -0.289 31.353 32.500 -1.430 0.000 0.728 145 K HN 0.452 nan 8.250 nan 0.000 0.452 146 D N 1.283 121.690 120.400 0.012 0.000 2.224 146 D HA -0.083 4.557 4.640 0.000 0.000 0.205 146 D C 1.762 178.166 176.300 0.172 0.000 0.965 146 D CA 1.838 55.935 54.000 0.162 0.000 0.852 146 D CB 0.063 40.932 40.800 0.114 0.000 0.947 146 D HN 0.575 nan 8.370 nan 0.000 0.494 147 T N -2.905 111.726 114.554 0.128 0.000 3.022 147 T HA -0.001 4.349 4.350 0.000 0.000 0.250 147 T C 0.800 175.558 174.700 0.096 0.000 1.060 147 T CA -0.511 61.659 62.100 0.117 0.000 1.013 147 T CB -0.382 68.538 68.868 0.087 0.000 0.982 147 T HN -0.065 nan 8.240 nan 0.000 0.508 148 Y N 2.343 122.603 120.300 -0.067 0.000 2.712 148 Y HA 0.130 4.680 4.550 0.000 0.000 0.333 148 Y C 1.401 177.153 175.900 -0.246 0.000 1.225 148 Y CA -1.802 56.177 58.100 -0.202 0.000 1.499 148 Y CB 0.136 38.372 38.460 -0.373 0.000 1.288 148 Y HN 0.208 nan 8.280 nan 0.000 0.575 149 Y N 4.962 124.655 120.300 -1.011 0.000 2.102 149 Y HA -0.379 4.171 4.550 0.000 0.000 0.280 149 Y C 1.344 176.683 175.900 -0.936 0.000 1.178 149 Y CA 2.355 59.910 58.100 -0.908 0.000 1.146 149 Y CB -0.632 37.248 38.460 -0.966 0.000 0.968 149 Y HN 0.744 nan 8.280 nan 0.000 0.504 150 Y N 0.169 119.757 120.300 -1.188 0.000 2.632 150 Y HA -0.022 4.528 4.550 0.000 0.000 0.301 150 Y C 2.552 178.011 175.900 -0.734 0.000 1.172 150 Y CA 0.934 58.491 58.100 -0.904 0.000 1.328 150 Y CB -0.510 37.510 38.460 -0.734 0.000 1.016 150 Y HN 0.142 nan 8.280 nan 0.000 0.529 151 R N 0.013 120.235 120.500 -0.463 0.000 2.062 151 R HA -0.106 4.234 4.340 0.000 0.000 0.231 151 R C 2.490 178.623 176.300 -0.280 0.000 1.136 151 R CA 1.425 57.476 56.100 -0.081 0.000 0.948 151 R CB -0.742 29.539 30.300 -0.032 0.000 0.845 151 R HN 0.414 nan 8.270 nan 0.000 0.430 152 G N 0.095 108.670 108.800 -0.375 0.000 2.422 152 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 152 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 152 G C 1.421 176.255 174.900 -0.109 0.000 1.146 152 G CA 0.833 45.798 45.100 -0.225 0.000 0.769 152 G HN 0.227 nan 8.290 nan 0.000 0.547 153 V N 0.080 119.870 119.914 -0.207 0.000 2.295 153 V HA -0.186 3.934 4.120 0.000 0.000 0.246 153 V C 2.459 178.661 176.094 0.181 0.000 1.049 153 V CA 1.367 63.629 62.300 -0.064 0.000 1.024 153 V CB -0.736 31.007 31.823 -0.133 0.000 0.648 153 V HN 0.354 nan 8.190 nan 0.000 0.447 154 Y N 0.106 120.423 120.300 0.028 0.000 2.181 154 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 154 Y C 2.337 178.235 175.900 -0.003 0.000 1.146 154 Y CA 0.773 58.879 58.100 0.010 0.000 1.164 154 Y CB -0.991 37.537 38.460 0.113 0.000 0.982 154 Y HN 0.162 nan 8.280 nan 0.000 0.515 155 L N -0.433 120.910 121.223 0.200 0.000 2.046 155 L HA -0.243 4.097 4.340 0.000 0.000 0.208 155 L C 2.077 179.033 176.870 0.143 0.000 1.077 155 L CA 1.458 56.371 54.840 0.122 0.000 0.747 155 L CB -0.583 41.497 42.059 0.035 0.000 0.896 155 L HN 0.103 nan 8.230 nan 0.000 0.432 156 D N 0.245 120.745 120.400 0.168 0.000 2.158 156 D HA -0.198 4.442 4.640 0.000 0.000 0.197 156 D C 2.197 178.676 176.300 0.298 0.000 0.995 156 D CA 1.585 55.736 54.000 0.253 0.000 0.846 156 D CB -0.048 40.868 40.800 0.193 0.000 0.941 156 D HN 0.355 nan 8.370 nan 0.000 0.456 157 A N 0.485 123.428 122.820 0.205 0.000 1.873 157 A HA -0.124 4.197 4.320 0.000 0.000 0.215 157 A C 2.558 180.241 177.584 0.166 0.000 1.186 157 A CA 1.226 53.404 52.037 0.234 0.000 0.616 157 A CB -0.744 18.184 19.000 -0.120 0.000 0.823 157 A HN 0.146 nan 8.150 nan 0.000 0.442 158 V N 0.246 120.199 119.914 0.065 0.000 2.343 158 V HA -0.245 3.875 4.120 0.000 0.000 0.247 158 V C 2.696 178.773 176.094 -0.027 0.000 1.051 158 V CA 2.367 64.671 62.300 0.008 0.000 1.036 158 V CB -0.839 30.977 31.823 -0.011 0.000 0.654 158 V HN 0.624 nan 8.190 nan 0.000 0.451 159 R N 1.109 121.605 120.500 -0.007 0.000 2.096 159 R HA -0.071 4.269 4.340 0.000 0.000 0.235 159 R C 2.151 178.202 176.300 -0.414 0.000 1.127 159 R CA 1.803 57.814 56.100 -0.148 0.000 0.968 159 R CB -1.102 29.193 30.300 -0.009 0.000 0.861 159 R HN 0.444 nan 8.270 nan 0.000 0.440 160 A N 0.703 123.384 122.820 -0.231 0.000 1.873 160 A HA -0.176 4.144 4.320 0.000 0.000 0.218 160 A C 2.302 179.701 177.584 -0.307 0.000 1.193 160 A CA 1.855 53.739 52.037 -0.256 0.000 0.629 160 A CB -0.804 18.381 19.000 0.310 0.000 0.826 160 A HN 0.369 nan 8.150 nan 0.000 0.447 161 L N -0.835 120.298 121.223 -0.151 0.000 2.046 161 L HA -0.233 4.107 4.340 0.000 0.000 0.208 161 L C 2.610 179.325 176.870 -0.258 0.000 1.077 161 L CA 1.843 56.585 54.840 -0.162 0.000 0.747 161 L CB -0.651 41.363 42.059 -0.075 0.000 0.896 161 L HN 0.492 nan 8.230 nan 0.000 0.432 162 E N -0.557 119.482 120.200 -0.269 0.000 2.106 162 E HA -0.165 4.185 4.350 0.000 0.000 0.192 162 E C 2.240 178.601 176.600 -0.398 0.000 0.984 162 E CA 1.134 57.367 56.400 -0.278 0.000 0.806 162 E CB -0.046 29.520 29.700 -0.223 0.000 0.750 162 E HN 0.286 nan 8.360 nan 0.000 0.458 163 V N 1.554 121.130 119.914 -0.562 0.000 2.283 163 V HA -0.214 3.906 4.120 0.000 0.000 0.243 163 V C 2.223 177.641 176.094 -1.127 0.000 1.039 163 V CA 1.125 62.986 62.300 -0.733 0.000 1.016 163 V CB -0.319 30.995 31.823 -0.848 0.000 0.650 163 V HN 0.270 nan 8.190 nan 0.000 0.449 164 I N 1.096 121.028 120.570 -1.064 0.000 2.208 164 I HA -0.305 3.865 4.170 0.000 0.000 0.245 164 I C 2.721 178.408 176.117 -0.717 0.000 1.097 164 I CA 2.224 62.848 61.300 -1.126 0.000 1.363 164 I CB -1.341 36.350 38.000 -0.515 0.000 1.051 164 I HN 0.612 nan 8.210 nan 0.000 0.413 165 Q N 1.193 120.718 119.800 -0.459 0.000 2.291 165 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 165 Q C 1.974 177.826 176.000 -0.248 0.000 0.970 165 Q CA 1.951 57.586 55.803 -0.280 0.000 0.876 165 Q CB -0.327 28.279 28.738 -0.221 0.000 0.935 165 Q HN 0.513 nan 8.270 nan 0.000 0.455 166 S N -0.575 114.928 115.700 -0.328 0.000 2.527 166 S HA 0.076 4.546 4.470 0.000 0.000 0.222 166 S C 0.097 174.695 174.600 -0.004 0.000 0.985 166 S CA -0.608 57.487 58.200 -0.175 0.000 0.921 166 S CB -0.198 62.897 63.200 -0.175 0.000 0.772 166 S HN 0.259 nan 8.310 nan 0.000 0.529 167 F N 3.703 123.582 119.950 -0.119 0.000 2.543 167 F HA 0.314 4.841 4.527 0.000 0.000 0.375 167 F C -1.083 174.694 175.800 -0.039 0.000 1.075 167 F CA -2.915 55.033 58.000 -0.086 0.000 1.225 167 F CB 0.104 39.055 39.000 -0.081 0.000 1.099 167 F HN 0.091 nan 8.300 nan 0.000 0.561 168 P HA -0.182 nan 4.420 nan 0.000 0.222 168 P C 0.841 178.188 177.300 0.079 0.000 1.147 168 P CA 1.329 64.477 63.100 0.079 0.000 0.790 168 P CB 0.106 31.831 31.700 0.041 0.000 0.780 169 E N 0.032 120.311 120.200 0.131 0.000 2.479 169 E HA 0.063 4.413 4.350 0.000 0.000 0.193 169 E C -0.011 176.708 176.600 0.199 0.000 1.049 169 E CA 0.009 56.493 56.400 0.140 0.000 0.870 169 E CB -0.128 29.696 29.700 0.206 0.000 0.944 169 E HN 0.042 nan 8.360 nan 0.000 0.492 170 V N 2.254 122.289 119.914 0.201 0.000 2.483 170 V HA 0.126 4.246 4.120 0.000 0.000 0.295 170 V C -0.369 175.767 176.094 0.070 0.000 1.035 170 V CA -0.828 61.582 62.300 0.184 0.000 0.896 170 V CB 1.651 33.589 31.823 0.193 0.000 0.986 170 V HN 0.081 nan 8.190 nan 0.000 0.447 171 D N 4.070 124.506 120.400 0.060 0.000 2.411 171 D HA 0.081 4.722 4.640 0.000 0.000 0.225 171 D C 1.399 177.677 176.300 -0.035 0.000 1.156 171 D CA -0.345 53.663 54.000 0.013 0.000 0.874 171 D CB 1.110 41.939 40.800 0.048 0.000 1.034 171 D HN 0.717 nan 8.370 nan 0.000 0.502 172 E N 3.597 123.705 120.200 -0.153 0.000 2.273 172 E HA -0.254 4.096 4.350 0.000 0.000 0.198 172 E C 0.333 176.781 176.600 -0.254 0.000 1.002 172 E CA 1.184 57.438 56.400 -0.243 0.000 0.828 172 E CB -0.334 29.154 29.700 -0.354 0.000 0.747 172 E HN 0.599 nan 8.360 nan 0.000 0.491 173 H N 0.692 119.764 119.070 0.004 0.000 2.539 173 H HA 0.282 4.838 4.556 0.000 0.000 0.267 173 H C 0.292 175.630 175.328 0.016 0.000 0.982 173 H CA 0.235 56.285 56.048 0.004 0.000 1.146 173 H CB 0.324 30.087 29.762 0.002 0.000 1.382 173 H HN 0.125 nan 8.280 nan 0.000 0.577 174 R N 0.779 121.340 120.500 0.102 0.000 2.653 174 R HA 0.377 4.717 4.340 0.000 0.000 0.269 174 R C -0.764 175.589 176.300 0.088 0.000 1.603 174 R CA -0.098 56.063 56.100 0.102 0.000 1.671 174 R CB 0.884 31.256 30.300 0.119 0.000 1.300 174 R HN 0.024 nan 8.270 nan 0.000 0.668 175 I N 0.100 120.698 120.570 0.046 0.000 2.474 175 I HA 0.536 4.706 4.170 0.000 0.000 0.294 175 I C 0.467 176.578 176.117 -0.010 0.000 1.005 175 I CA -0.963 60.348 61.300 0.019 0.000 1.113 175 I CB 2.284 40.277 38.000 -0.012 0.000 1.289 175 I HN 0.275 nan 8.210 nan 0.000 0.436 176 G N 4.123 112.891 108.800 -0.053 0.000 2.481 176 G HA2 0.691 4.651 3.960 0.000 0.000 0.315 176 G HA3 0.691 4.651 3.960 0.000 0.000 0.315 176 G C -1.022 173.812 174.900 -0.109 0.000 1.231 176 G CA -0.566 44.485 45.100 -0.082 0.000 0.968 176 G HN 0.484 nan 8.290 nan 0.000 0.482 177 V N -0.407 119.472 119.914 -0.059 0.000 2.495 177 V HA 0.858 4.978 4.120 0.000 0.000 0.298 177 V C -0.029 176.044 176.094 -0.035 0.000 1.031 177 V CA -0.943 61.347 62.300 -0.016 0.000 0.871 177 V CB 0.725 32.639 31.823 0.151 0.000 0.988 177 V HN 0.970 nan 8.190 nan 0.000 0.432 178 I N 1.127 121.643 120.570 -0.090 0.000 3.095 178 I HA 1.120 5.290 4.170 0.000 0.000 0.310 178 I C -0.071 176.058 176.117 0.021 0.000 1.196 178 I CA -0.728 60.522 61.300 -0.083 0.000 0.985 178 I CB 2.438 40.282 38.000 -0.259 0.000 1.250 178 I HN 1.161 nan 8.210 nan 0.000 0.446 179 G N 1.138 109.962 108.800 0.039 0.000 2.340 179 G HA2 0.505 4.465 3.960 0.000 0.000 0.300 179 G HA3 0.505 4.465 3.960 0.000 0.000 0.300 179 G C -1.414 173.496 174.900 0.018 0.000 1.488 179 G CA -0.244 44.909 45.100 0.087 0.000 0.878 179 G HN 1.068 nan 8.290 nan 0.000 0.618 180 G N -0.611 108.209 108.800 0.032 0.000 2.416 180 G HA2 0.688 4.648 3.960 0.000 0.000 0.329 180 G HA3 0.688 4.648 3.960 0.000 0.000 0.329 180 G C 0.687 175.644 174.900 0.095 0.000 1.173 180 G CA 1.158 46.199 45.100 -0.097 0.000 0.929 180 G HN 2.047 nan 8.290 nan 0.000 0.475 181 S N 0.179 115.973 115.700 0.158 0.000 4.150 181 S HA -0.407 4.063 4.470 0.000 0.000 0.551 181 S C 2.069 176.817 174.600 0.247 0.000 1.874 181 S CA 2.197 60.610 58.200 0.355 0.000 4.241 181 S CB -1.512 61.968 63.200 0.468 0.000 0.292 181 S HN 1.034 nan 8.310 nan 0.000 0.469 182 Q N 0.954 120.887 119.800 0.222 0.000 2.096 182 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 182 Q C 2.163 178.241 176.000 0.131 0.000 0.982 182 Q CA 2.203 58.154 55.803 0.246 0.000 0.850 182 Q CB -1.077 27.841 28.738 0.300 0.000 0.901 182 Q HN 0.786 nan 8.270 nan 0.000 0.422 183 G N -0.453 108.431 108.800 0.140 0.000 2.432 183 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 183 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 183 G C 1.260 176.212 174.900 0.086 0.000 1.135 183 G CA 0.622 45.808 45.100 0.143 0.000 0.767 183 G HN 0.526 nan 8.290 nan 0.000 0.550 184 G N 0.898 109.726 108.800 0.047 0.000 2.403 184 G HA2 0.132 4.092 3.960 0.000 0.000 0.216 184 G HA3 0.132 4.092 3.960 0.000 0.000 0.216 184 G C 2.002 176.871 174.900 -0.052 0.000 1.154 184 G CA 1.336 46.432 45.100 -0.007 0.000 0.784 184 G HN 0.568 nan 8.290 nan 0.000 0.538 185 A N 0.717 123.510 122.820 -0.045 0.000 1.898 185 A HA 0.124 4.444 4.320 0.000 0.000 0.216 185 A C 2.405 179.794 177.584 -0.325 0.000 1.181 185 A CA 1.076 53.037 52.037 -0.127 0.000 0.620 185 A CB -0.378 18.584 19.000 -0.063 0.000 0.819 185 A HN 0.333 nan 8.150 nan 0.000 0.442 186 L N -0.838 120.152 121.223 -0.388 0.000 2.046 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 3.112 179.530 176.870 -0.754 0.000 1.077 186 L CA 1.176 55.562 54.840 -0.757 0.000 0.747 186 L CB -0.749 40.689 42.059 -1.035 0.000 0.896 186 L HN 0.461 nan 8.230 nan 0.000 0.432 187 A N 0.405 123.013 122.820 -0.354 0.000 1.902 187 A HA -0.175 4.145 4.320 0.000 0.000 0.217 187 A C 2.203 179.711 177.584 -0.127 0.000 1.181 187 A CA 1.474 53.480 52.037 -0.052 0.000 0.623 187 A CB -0.548 18.510 19.000 0.096 0.000 0.818 187 A HN 0.339 nan 8.150 nan 0.000 0.443 188 I N -0.446 120.023 120.570 -0.168 0.000 2.163 188 I HA -0.241 3.929 4.170 0.000 0.000 0.240 188 I C 3.023 179.011 176.117 -0.216 0.000 1.081 188 I CA 1.014 62.225 61.300 -0.147 0.000 1.353 188 I CB -0.471 37.457 38.000 -0.120 0.000 1.054 188 I HN 0.350 nan 8.210 nan 0.000 0.407 189 A N 0.927 123.519 122.820 -0.381 0.000 1.917 189 A HA -0.240 4.080 4.320 0.000 0.000 0.219 189 A C 2.537 179.879 177.584 -0.403 0.000 1.182 189 A CA 2.146 53.868 52.037 -0.525 0.000 0.633 189 A CB -0.913 17.379 19.000 -1.180 0.000 0.819 189 A HN 0.464 nan 8.150 nan 0.000 0.448 190 A N -0.221 122.378 122.820 -0.369 0.000 1.877 190 A HA 0.132 4.452 4.320 0.000 0.000 0.216 190 A C 2.517 180.030 177.584 -0.119 0.000 1.186 190 A CA 2.242 54.151 52.037 -0.212 0.000 0.620 190 A CB -1.076 17.852 19.000 -0.120 0.000 0.822 190 A HN 1.160 nan 8.150 nan 0.000 0.443 191 A N -0.456 122.308 122.820 -0.092 0.000 1.972 191 A HA 0.213 4.533 4.320 0.000 0.000 0.219 191 A C 2.385 179.950 177.584 -0.031 0.000 1.169 191 A CA 1.883 53.892 52.037 -0.047 0.000 0.635 191 A CB -0.758 18.224 19.000 -0.028 0.000 0.810 191 A HN 1.034 nan 8.150 nan 0.000 0.446 192 A N -0.706 122.095 122.820 -0.032 0.000 2.016 192 A HA 0.197 4.517 4.320 0.000 0.000 0.217 192 A C 1.929 179.559 177.584 0.076 0.000 1.162 192 A CA 1.106 53.198 52.037 0.091 0.000 0.662 192 A CB -0.314 18.757 19.000 0.119 0.000 0.812 192 A HN 0.449 nan 8.150 nan 0.000 0.450 193 L N -1.258 119.925 121.223 -0.067 0.000 2.554 193 L HA 0.178 4.518 4.340 0.000 0.000 0.225 193 L C 0.824 177.621 176.870 -0.120 0.000 1.104 193 L CA 0.341 55.103 54.840 -0.130 0.000 0.866 193 L CB 0.332 42.266 42.059 -0.209 0.000 1.047 193 L HN 0.324 nan 8.230 nan 0.000 0.468 194 S N -0.368 115.276 115.700 -0.093 0.000 2.540 194 S HA 0.226 4.696 4.470 0.000 0.000 0.275 194 S C -0.378 174.183 174.600 -0.064 0.000 1.123 194 S CA -0.725 57.426 58.200 -0.081 0.000 0.907 194 S CB 1.479 64.637 63.200 -0.070 0.000 1.081 194 S HN 0.293 nan 8.310 nan 0.000 0.476 195 D N 3.947 124.310 120.400 -0.062 0.000 2.325 195 D HA 0.116 4.756 4.640 0.000 0.000 0.225 195 D C 1.304 177.585 176.300 -0.031 0.000 1.096 195 D CA -0.032 53.942 54.000 -0.044 0.000 0.844 195 D CB -0.258 40.515 40.800 -0.044 0.000 0.925 195 D HN 0.565 nan 8.370 nan 0.000 0.513 196 I N 0.066 120.610 120.570 -0.042 0.000 2.202 196 I HA -0.037 4.133 4.170 0.000 0.000 0.242 196 I C -1.187 174.913 176.117 -0.028 0.000 1.091 196 I CA 0.237 61.510 61.300 -0.045 0.000 1.368 196 I CB -1.386 36.572 38.000 -0.071 0.000 1.058 196 I HN -0.033 nan 8.210 nan 0.000 0.410 197 P HA -0.025 nan 4.420 nan 0.000 0.268 197 P C 0.254 177.550 177.300 -0.007 0.000 1.204 197 P CA 0.438 63.530 63.100 -0.013 0.000 0.768 197 P CB 0.663 32.361 31.700 -0.004 0.000 0.842 198 K N 2.555 122.952 120.400 -0.004 0.000 2.137 198 K HA 0.049 4.370 4.320 0.000 0.000 0.202 198 K C 0.428 177.002 176.600 -0.043 0.000 1.052 198 K CA 0.916 57.199 56.287 -0.008 0.000 0.961 198 K CB 0.213 32.719 32.500 0.011 0.000 0.741 198 K HN 0.419 nan 8.250 nan 0.000 0.452 199 V N -2.052 117.840 119.914 -0.036 0.000 3.159 199 V HA 0.610 4.730 4.120 0.000 0.000 0.308 199 V C -0.937 175.189 176.094 0.054 0.000 1.190 199 V CA -1.101 61.188 62.300 -0.017 0.000 1.037 199 V CB 2.046 33.806 31.823 -0.106 0.000 1.060 199 V HN -0.234 nan 8.190 nan 0.000 0.437 200 V N 1.420 121.400 119.914 0.109 0.000 2.656 200 V HA 0.750 4.870 4.120 0.000 0.000 0.307 200 V C -0.672 175.429 176.094 0.012 0.000 1.051 200 V CA -0.467 61.863 62.300 0.050 0.000 0.893 200 V CB 1.919 33.750 31.823 0.014 0.000 0.999 200 V HN 0.847 nan 8.190 nan 0.000 0.426 201 V N 3.134 123.033 119.914 -0.025 0.000 2.577 201 V HA 0.882 5.002 4.120 0.000 0.000 0.303 201 V C -0.121 175.956 176.094 -0.028 0.000 1.042 201 V CA -0.450 61.804 62.300 -0.076 0.000 0.872 201 V CB 1.788 33.558 31.823 -0.089 0.000 0.998 201 V HN 1.040 nan 8.190 nan 0.000 0.423 202 A N 3.182 125.985 122.820 -0.029 0.000 2.446 202 A HA 0.738 5.058 4.320 0.000 0.000 0.282 202 A C -1.068 176.402 177.584 -0.191 0.000 1.102 202 A CA -0.678 51.316 52.037 -0.073 0.000 0.737 202 A CB 0.765 19.726 19.000 -0.065 0.000 1.212 202 A HN 0.787 nan 8.150 nan 0.000 0.434 203 D N 2.279 122.478 120.400 -0.335 0.000 2.348 203 D HA 0.390 5.030 4.640 0.000 0.000 0.253 203 D C -0.015 175.707 176.300 -0.963 0.000 1.161 203 D CA 0.455 53.959 54.000 -0.826 0.000 0.876 203 D CB -0.014 40.104 40.800 -1.137 0.000 1.160 203 D HN 0.613 nan 8.370 nan 0.000 0.459 204 Y N -0.483 119.739 120.300 -0.130 0.000 3.027 204 Y HA -0.202 4.348 4.550 0.000 0.000 0.213 204 Y C -2.192 173.756 175.900 0.080 0.000 1.196 204 Y CA -1.309 56.781 58.100 -0.018 0.000 0.780 204 Y CB -2.204 36.266 38.460 0.015 0.000 1.183 204 Y HN 0.281 nan 8.280 nan 0.000 0.395 205 P HA -0.049 nan 4.420 nan 0.000 0.264 205 P C 0.034 177.491 177.300 0.262 0.000 1.183 205 P CA 0.446 63.631 63.100 0.141 0.000 0.763 205 P CB 0.942 32.671 31.700 0.049 0.000 0.807 206 Y N 4.284 124.626 120.300 0.071 0.000 2.534 206 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 206 Y C 1.078 176.958 175.900 -0.033 0.000 1.279 206 Y CA -1.004 57.099 58.100 0.006 0.000 1.436 206 Y CB 0.258 38.681 38.460 -0.062 0.000 1.573 206 Y HN 0.246 nan 8.280 nan 0.000 0.567 207 L N 2.021 122.807 121.223 -0.729 0.000 3.677 207 L HA -0.235 4.105 4.340 0.000 0.000 0.464 207 L C -0.474 176.051 176.870 -0.575 0.000 1.278 207 L CA 0.966 55.416 54.840 -0.650 0.000 0.806 207 L CB -2.039 39.897 42.059 -0.205 0.000 1.610 207 L HN 0.459 nan 8.230 nan 0.000 0.867 208 S N 0.757 116.172 115.700 -0.475 0.000 2.614 208 S HA 0.588 5.058 4.470 0.000 0.000 0.288 208 S C 0.315 174.734 174.600 -0.302 0.000 1.137 208 S CA -0.194 57.828 58.200 -0.296 0.000 0.992 208 S CB 1.472 64.643 63.200 -0.048 0.000 1.026 208 S HN 0.528 nan 8.310 nan 0.000 0.486 209 N N 3.255 121.817 118.700 -0.230 0.000 2.708 209 N HA -0.162 4.578 4.740 0.000 0.000 0.255 209 N C 0.064 175.499 175.510 -0.125 0.000 1.046 209 N CA 0.699 53.688 53.050 -0.101 0.000 0.715 209 N CB -1.856 36.633 38.487 0.004 0.000 0.895 209 N HN 0.606 nan 8.380 nan 0.000 0.545 210 F N 0.506 120.453 119.950 -0.005 0.000 2.147 210 F HA -0.200 4.327 4.527 0.000 0.000 0.301 210 F C 2.119 177.943 175.800 0.039 0.000 1.084 210 F CA 1.977 59.993 58.000 0.026 0.000 1.268 210 F CB -0.138 39.001 39.000 0.232 0.000 1.009 210 F HN 0.426 nan 8.300 nan 0.000 0.486 211 E N -0.537 119.728 120.200 0.108 0.000 2.150 211 E HA -0.210 4.140 4.350 0.000 0.000 0.193 211 E C 2.275 178.839 176.600 -0.059 0.000 0.985 211 E CA 0.937 57.237 56.400 -0.167 0.000 0.814 211 E CB -0.200 29.272 29.700 -0.379 0.000 0.752 211 E HN 0.393 nan 8.360 nan 0.000 0.466 212 R N 0.782 121.265 120.500 -0.029 0.000 2.066 212 R HA 0.012 4.352 4.340 0.000 0.000 0.224 212 R C 2.364 178.632 176.300 -0.054 0.000 1.122 212 R CA 1.001 57.089 56.100 -0.020 0.000 0.974 212 R CB -0.187 30.129 30.300 0.026 0.000 0.871 212 R HN 0.112 nan 8.270 nan 0.000 0.435 213 A N 1.185 123.906 122.820 -0.165 0.000 1.915 213 A HA -0.221 4.099 4.320 0.000 0.000 0.220 213 A C 2.190 179.682 177.584 -0.153 0.000 1.198 213 A CA 2.337 54.154 52.037 -0.367 0.000 0.647 213 A CB -1.164 17.116 19.000 -1.200 0.000 0.825 213 A HN 0.388 nan 8.150 nan 0.000 0.456 214 V N -2.875 117.041 119.914 0.002 0.000 3.078 214 V HA -0.106 4.014 4.120 0.000 0.000 0.265 214 V C 1.085 177.259 176.094 0.134 0.000 1.122 214 V CA 2.415 64.801 62.300 0.143 0.000 1.141 214 V CB -0.675 31.329 31.823 0.301 0.000 0.735 214 V HN 0.388 nan 8.190 nan 0.000 0.498 215 D N -0.510 119.942 120.400 0.087 0.000 2.379 215 D HA 0.218 4.858 4.640 0.000 0.000 0.208 215 D C 1.660 177.999 176.300 0.066 0.000 1.065 215 D CA 0.713 54.759 54.000 0.076 0.000 0.848 215 D CB 1.136 41.966 40.800 0.049 0.000 0.949 215 D HN 0.472 nan 8.370 nan 0.000 0.509 216 V N -0.100 119.854 119.914 0.066 0.000 3.473 216 V HA 0.334 4.454 4.120 0.000 0.000 0.253 216 V C 0.988 177.197 176.094 0.193 0.000 1.340 216 V CA 0.044 62.411 62.300 0.112 0.000 1.103 216 V CB 0.244 32.103 31.823 0.059 0.000 0.881 216 V HN 0.105 nan 8.190 nan 0.000 0.451 217 A N 0.372 123.286 122.820 0.158 0.000 2.520 217 A HA 0.386 4.706 4.320 0.000 0.000 0.235 217 A C 0.643 178.304 177.584 0.129 0.000 1.065 217 A CA 0.525 52.681 52.037 0.199 0.000 0.764 217 A CB 0.130 19.294 19.000 0.273 0.000 1.002 217 A HN 0.429 nan 8.150 nan 0.000 0.502 218 L N 0.333 121.590 121.223 0.057 0.000 2.858 218 L HA 0.256 4.596 4.340 0.000 0.000 0.251 218 L C 0.159 177.022 176.870 -0.011 0.000 1.149 218 L CA 0.165 54.998 54.840 -0.013 0.000 0.955 218 L CB -0.003 41.971 42.059 -0.142 0.000 1.289 218 L HN 0.670 nan 8.230 nan 0.000 0.542 219 E N -0.568 119.641 120.200 0.014 0.000 2.456 219 E HA 0.358 4.708 4.350 0.000 0.000 0.276 219 E C -0.881 175.740 176.600 0.034 0.000 0.981 219 E CA -0.755 55.649 56.400 0.005 0.000 0.814 219 E CB 1.191 30.869 29.700 -0.037 0.000 1.382 219 E HN -0.161 nan 8.360 nan 0.000 0.459 220 Q N 0.757 120.567 119.800 0.017 0.000 2.492 220 Q HA 0.207 4.547 4.340 0.000 0.000 0.238 220 Q C -1.681 174.271 176.000 -0.080 0.000 1.045 220 Q CA -1.239 54.574 55.803 0.016 0.000 0.934 220 Q CB -0.011 28.748 28.738 0.036 0.000 1.276 220 Q HN 0.220 nan 8.270 nan 0.000 0.521 221 P HA 0.094 nan 4.420 nan 0.000 0.275 221 P C 0.381 177.748 177.300 0.112 0.000 1.310 221 P CA 0.182 63.216 63.100 -0.111 0.000 0.904 221 P CB 0.203 31.567 31.700 -0.560 0.000 1.381 222 Y N 0.823 121.257 120.300 0.223 0.000 2.207 222 Y HA -0.113 4.437 4.550 0.000 0.000 0.287 222 Y C 1.998 177.982 175.900 0.141 0.000 1.156 222 Y CA 1.083 59.329 58.100 0.242 0.000 1.182 222 Y CB -1.275 37.331 38.460 0.244 0.000 0.979 222 Y HN -0.115 nan 8.280 nan 0.000 0.521 223 L N -0.274 121.108 121.223 0.265 0.000 2.549 223 L HA -0.173 4.168 4.340 0.000 0.000 0.230 223 L C 1.920 178.852 176.870 0.103 0.000 1.162 223 L CA 0.905 55.841 54.840 0.160 0.000 0.834 223 L CB -0.508 41.625 42.059 0.123 0.000 0.947 223 L HN 0.288 nan 8.230 nan 0.000 0.452 224 E N 0.612 120.876 120.200 0.107 0.000 2.150 224 E HA -0.185 4.165 4.350 0.000 0.000 0.193 224 E C 2.263 178.866 176.600 0.006 0.000 0.985 224 E CA 0.974 57.418 56.400 0.072 0.000 0.814 224 E CB -0.005 29.752 29.700 0.096 0.000 0.752 224 E HN 0.547 nan 8.360 nan 0.000 0.466 225 I N 1.496 122.044 120.570 -0.037 0.000 2.252 225 I HA -0.279 3.891 4.170 0.000 0.000 0.245 225 I C 1.741 177.586 176.117 -0.454 0.000 1.102 225 I CA 1.019 62.141 61.300 -0.297 0.000 1.385 225 I CB -0.269 37.581 38.000 -0.251 0.000 1.064 225 I HN 0.063 nan 8.210 nan 0.000 0.414 226 N N 0.608 119.220 118.700 -0.147 0.000 2.069 226 N HA -0.165 4.575 4.740 0.000 0.000 0.191 226 N C 1.933 177.444 175.510 0.002 0.000 1.031 226 N CA 1.697 54.742 53.050 -0.008 0.000 0.852 226 N CB -0.447 38.099 38.487 0.100 0.000 1.018 226 N HN 0.171 nan 8.380 nan 0.000 0.423 227 S N -0.060 115.647 115.700 0.012 0.000 2.374 227 S HA -0.206 4.264 4.470 0.000 0.000 0.227 227 S C 1.712 176.331 174.600 0.032 0.000 1.037 227 S CA 1.069 59.289 58.200 0.033 0.000 1.024 227 S CB -0.601 62.625 63.200 0.043 0.000 0.861 227 S HN 0.442 nan 8.310 nan 0.000 0.456 228 Y N 1.842 122.055 120.300 -0.146 0.000 2.081 228 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 228 Y C 1.855 177.744 175.900 -0.017 0.000 1.163 228 Y CA 1.505 59.522 58.100 -0.139 0.000 1.135 228 Y CB -0.619 37.671 38.460 -0.283 0.000 0.970 228 Y HN 0.177 nan 8.280 nan 0.000 0.498 229 F N 0.341 120.291 119.950 -0.001 0.000 2.216 229 F HA -0.135 4.392 4.527 0.000 0.000 0.300 229 F C 2.423 178.162 175.800 -0.101 0.000 1.085 229 F CA 1.419 59.363 58.000 -0.093 0.000 1.326 229 F CB -1.091 37.920 39.000 0.019 0.000 1.027 229 F HN 0.033 nan 8.300 nan 0.000 0.497 230 R N -0.076 120.494 120.500 0.116 0.000 2.120 230 R HA -0.094 4.246 4.340 0.000 0.000 0.234 230 R C 2.115 178.410 176.300 -0.007 0.000 1.123 230 R CA 1.175 57.308 56.100 0.055 0.000 0.975 230 R CB -0.255 30.074 30.300 0.048 0.000 0.866 230 R HN 0.233 nan 8.270 nan 0.000 0.446 231 R N -0.207 120.258 120.500 -0.059 0.000 2.246 231 R HA 0.063 4.403 4.340 0.000 0.000 0.199 231 R C -0.243 175.974 176.300 -0.138 0.000 0.984 231 R CA 0.518 56.564 56.100 -0.091 0.000 1.015 231 R CB 0.248 30.492 30.300 -0.093 0.000 0.930 231 R HN 0.176 nan 8.270 nan 0.000 0.475 232 N N -0.487 118.093 118.700 -0.200 0.000 2.690 232 N HA 0.016 4.756 4.740 0.000 0.000 0.255 232 N C -0.230 175.212 175.510 -0.112 0.000 1.195 232 N CA -0.219 52.707 53.050 -0.206 0.000 0.790 232 N CB 1.867 40.098 38.487 -0.426 0.000 1.216 232 N HN -0.056 nan 8.380 nan 0.000 0.528 233 S N -0.730 114.932 115.700 -0.064 0.000 2.603 233 S HA -0.057 4.413 4.470 0.000 0.000 0.220 233 S C 0.570 175.141 174.600 -0.049 0.000 0.967 233 S CA -0.141 58.034 58.200 -0.042 0.000 0.920 233 S CB -0.122 63.062 63.200 -0.026 0.000 0.773 233 S HN 0.476 nan 8.310 nan 0.000 0.529 234 D N 3.160 123.531 120.400 -0.048 0.000 2.434 234 D HA 0.183 4.823 4.640 0.000 0.000 0.252 234 D C -1.560 174.706 176.300 -0.057 0.000 1.185 234 D CA -1.886 52.090 54.000 -0.040 0.000 0.886 234 D CB 1.127 41.912 40.800 -0.025 0.000 1.148 234 D HN 0.027 nan 8.370 nan 0.000 0.483 235 P HA -0.152 nan 4.420 nan 0.000 0.216 235 P C 0.787 178.048 177.300 -0.065 0.000 1.150 235 P CA 1.490 64.545 63.100 -0.075 0.000 0.843 235 P CB 0.189 31.860 31.700 -0.050 0.000 0.787 236 K N -0.928 119.452 120.400 -0.034 0.000 2.283 236 K HA -0.043 4.277 4.320 0.000 0.000 0.202 236 K C 1.869 178.468 176.600 -0.001 0.000 1.048 236 K CA 0.739 57.018 56.287 -0.013 0.000 0.948 236 K CB -0.575 31.924 32.500 -0.001 0.000 0.742 236 K HN 0.032 nan 8.250 nan 0.000 0.458 237 V N 1.489 121.401 119.914 -0.004 0.000 2.358 237 V HA -0.224 3.896 4.120 0.000 0.000 0.246 237 V C 2.276 178.401 176.094 0.051 0.000 1.047 237 V CA 1.725 64.057 62.300 0.054 0.000 1.035 237 V CB -0.194 31.663 31.823 0.057 0.000 0.658 237 V HN 0.370 nan 8.190 nan 0.000 0.452 238 E N -0.040 120.081 120.200 -0.132 0.000 2.072 238 E HA -0.238 4.112 4.350 0.000 0.000 0.191 238 E C 2.156 178.693 176.600 -0.104 0.000 0.985 238 E CA 1.458 57.608 56.400 -0.417 0.000 0.801 238 E CB -0.041 29.225 29.700 -0.723 0.000 0.750 238 E HN 0.693 nan 8.360 nan 0.000 0.452 239 E N 0.351 120.540 120.200 -0.019 0.000 2.038 239 E HA -0.250 4.100 4.350 0.000 0.000 0.195 239 E C 2.136 178.789 176.600 0.088 0.000 1.000 239 E CA 1.363 57.803 56.400 0.066 0.000 0.803 239 E CB -0.079 29.639 29.700 0.029 0.000 0.750 239 E HN -0.020 nan 8.360 nan 0.000 0.448 240 K N 1.059 121.492 120.400 0.055 0.000 2.097 240 K HA -0.122 4.198 4.320 0.000 0.000 0.206 240 K C 1.857 178.480 176.600 0.039 0.000 1.049 240 K CA 1.379 57.698 56.287 0.053 0.000 0.933 240 K CB -0.418 32.111 32.500 0.049 0.000 0.717 240 K HN 0.130 nan 8.250 nan 0.000 0.442 241 A N -0.197 122.642 122.820 0.032 0.000 1.883 241 A HA -0.137 4.183 4.320 0.000 0.000 0.217 241 A C 2.199 179.693 177.584 -0.150 0.000 1.186 241 A CA 1.691 53.681 52.037 -0.078 0.000 0.624 241 A CB -0.973 18.053 19.000 0.043 0.000 0.822 241 A HN 0.405 nan 8.150 nan 0.000 0.444 242 F N -0.541 119.442 119.950 0.055 0.000 2.234 242 F HA -0.095 4.432 4.527 0.000 0.000 0.299 242 F C 2.406 178.193 175.800 -0.022 0.000 1.087 242 F CA 1.293 59.299 58.000 0.011 0.000 1.340 242 F CB 0.000 39.026 39.000 0.044 0.000 1.031 242 F HN 0.384 nan 8.300 nan 0.000 0.500 243 E N 0.052 120.348 120.200 0.160 0.000 2.072 243 E HA -0.170 4.180 4.350 0.000 0.000 0.191 243 E C 1.974 178.662 176.600 0.147 0.000 0.985 243 E CA 1.791 58.254 56.400 0.105 0.000 0.801 243 E CB -0.045 29.715 29.700 0.100 0.000 0.750 243 E HN 0.204 nan 8.360 nan 0.000 0.452 244 T N 1.324 115.935 114.554 0.094 0.000 2.674 244 T HA -0.142 4.208 4.350 0.000 0.000 0.265 244 T C 1.852 176.631 174.700 0.133 0.000 1.039 244 T CA 1.279 63.430 62.100 0.086 0.000 1.150 244 T CB -0.270 68.522 68.868 -0.127 0.000 0.864 244 T HN 0.156 nan 8.240 nan 0.000 0.427 245 L N 1.700 122.864 121.223 -0.100 0.000 2.127 245 L HA -0.160 4.180 4.340 0.000 0.000 0.211 245 L C 2.909 179.887 176.870 0.180 0.000 1.089 245 L CA 1.494 56.224 54.840 -0.182 0.000 0.757 245 L CB -0.837 40.872 42.059 -0.584 0.000 0.899 245 L HN 0.420 nan 8.230 nan 0.000 0.434 246 S N -0.843 114.932 115.700 0.125 0.000 2.400 246 S HA -0.242 4.228 4.470 0.000 0.000 0.232 246 S C 1.821 176.451 174.600 0.051 0.000 1.025 246 S CA 1.070 59.303 58.200 0.055 0.000 0.993 246 S CB -0.796 62.317 63.200 -0.146 0.000 0.808 246 S HN 0.460 nan 8.310 nan 0.000 0.478 247 Y N 0.542 120.823 120.300 -0.032 0.000 2.497 247 Y HA 0.181 4.731 4.550 0.000 0.000 0.292 247 Y C 1.222 177.022 175.900 -0.167 0.000 1.137 247 Y CA 0.588 58.547 58.100 -0.235 0.000 1.285 247 Y CB -0.335 37.440 38.460 -1.142 0.000 0.991 247 Y HN 0.349 nan 8.280 nan 0.000 0.556 248 F N -1.854 118.464 119.950 0.613 0.000 2.706 248 F HA 0.158 4.685 4.527 0.000 0.000 0.313 248 F C 0.593 176.777 175.800 0.640 0.000 1.096 248 F CA -0.784 57.623 58.000 0.678 0.000 1.219 248 F CB 0.225 39.506 39.000 0.468 0.000 1.051 248 F HN -0.225 nan 8.300 nan 0.000 0.568 249 D N 1.803 122.602 120.400 0.665 0.000 2.425 249 D HA 0.053 4.693 4.640 0.000 0.000 0.247 249 D C 1.365 177.759 176.300 0.156 0.000 1.147 249 D CA 0.321 54.566 54.000 0.409 0.000 0.879 249 D CB 1.142 42.146 40.800 0.339 0.000 1.179 249 D HN 0.188 nan 8.370 nan 0.000 0.456 250 L N 4.477 125.722 121.223 0.035 0.000 2.191 250 L HA -0.173 4.167 4.340 0.000 0.000 0.212 250 L C 2.296 179.106 176.870 -0.100 0.000 1.103 250 L CA 0.694 55.518 54.840 -0.027 0.000 0.769 250 L CB -0.461 41.573 42.059 -0.041 0.000 0.908 250 L HN 0.615 nan 8.230 nan 0.000 0.438 251 I N -2.867 117.615 120.570 -0.147 0.000 2.614 251 I HA -0.175 3.995 4.170 0.000 0.000 0.258 251 I C 1.808 177.611 176.117 -0.523 0.000 1.189 251 I CA 1.369 62.479 61.300 -0.316 0.000 1.462 251 I CB -0.373 37.428 38.000 -0.331 0.000 1.092 251 I HN 0.231 nan 8.210 nan 0.000 0.442 252 N N 1.231 119.689 118.700 -0.402 0.000 2.409 252 N HA 0.160 4.900 4.740 0.000 0.000 0.174 252 N C 1.847 177.016 175.510 -0.567 0.000 1.037 252 N CA 0.833 53.520 53.050 -0.605 0.000 0.898 252 N CB 0.192 38.227 38.487 -0.752 0.000 1.010 252 N HN 0.414 nan 8.380 nan 0.000 0.445 253 L N 0.494 121.558 121.223 -0.265 0.000 2.307 253 L HA 0.198 4.538 4.340 0.000 0.000 0.211 253 L C 2.258 179.003 176.870 -0.208 0.000 1.099 253 L CA 0.232 54.922 54.840 -0.250 0.000 0.816 253 L CB -0.255 41.760 42.059 -0.075 0.000 0.952 253 L HN 0.017 nan 8.230 nan 0.000 0.455 254 A N 0.634 123.358 122.820 -0.161 0.000 1.986 254 A HA -0.186 4.134 4.320 0.000 0.000 0.220 254 A C 2.313 179.867 177.584 -0.050 0.000 1.171 254 A CA 1.796 53.785 52.037 -0.080 0.000 0.640 254 A CB -1.141 17.833 19.000 -0.044 0.000 0.811 254 A HN 0.443 nan 8.150 nan 0.000 0.451 255 G N -2.297 106.435 108.800 -0.113 0.000 2.509 255 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 255 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 255 G C 1.071 176.067 174.900 0.160 0.000 1.124 255 G CA 0.728 45.811 45.100 -0.028 0.000 0.776 255 G HN 0.621 nan 8.290 nan 0.000 0.547 256 W N 0.451 121.744 121.300 -0.012 0.000 3.139 256 W HA 0.349 5.009 4.660 0.000 0.000 0.260 256 W C 0.392 176.889 176.519 -0.036 0.000 1.312 256 W CA -1.098 56.239 57.345 -0.014 0.000 1.606 256 W CB -0.555 28.901 29.460 -0.007 0.000 1.118 256 W HN -0.184 nan 8.180 nan 0.000 0.675 257 V N 3.006 123.020 119.914 0.166 0.000 2.508 257 V HA 0.059 4.179 4.120 0.000 0.000 0.281 257 V C 1.072 177.194 176.094 0.046 0.000 1.041 257 V CA 0.197 62.540 62.300 0.072 0.000 1.016 257 V CB 0.995 32.833 31.823 0.024 0.000 0.984 257 V HN -0.069 nan 8.190 nan 0.000 0.478 258 K N 2.855 123.272 120.400 0.028 0.000 2.438 258 K HA 0.237 4.557 4.320 0.000 0.000 0.206 258 K C 0.166 176.769 176.600 0.004 0.000 1.081 258 K CA -0.166 56.130 56.287 0.015 0.000 1.053 258 K CB 1.021 33.527 32.500 0.010 0.000 0.908 258 K HN 0.637 nan 8.250 nan 0.000 0.556 259 Q N 1.182 120.983 119.800 0.002 0.000 2.259 259 Q HA 0.240 4.580 4.340 0.000 0.000 0.246 259 Q C -2.588 173.414 176.000 0.004 0.000 0.920 259 Q CA -1.919 53.879 55.803 -0.007 0.000 0.895 259 Q CB 0.517 29.250 28.738 -0.008 0.000 1.220 259 Q HN -0.146 nan 8.270 nan 0.000 0.439 260 P HA 0.002 nan 4.420 nan 0.000 0.265 260 P C -1.044 176.355 177.300 0.165 0.000 1.193 260 P CA 0.375 63.500 63.100 0.041 0.000 0.765 260 P CB 0.708 32.305 31.700 -0.172 0.000 0.823 261 T N 3.707 118.350 114.554 0.149 0.000 2.886 261 T HA 0.541 4.892 4.350 0.000 0.000 0.292 261 T C -1.017 173.623 174.700 -0.100 0.000 1.012 261 T CA -0.396 61.727 62.100 0.040 0.000 0.982 261 T CB 0.893 69.771 68.868 0.016 0.000 1.018 261 T HN 0.113 nan 8.240 nan 0.000 0.451 262 L N 3.869 124.881 121.223 -0.352 0.000 2.356 262 L HA 0.806 5.146 4.340 0.000 0.000 0.277 262 L C -1.179 175.620 176.870 -0.118 0.000 0.996 262 L CA -0.439 54.163 54.840 -0.397 0.000 0.822 262 L CB 1.213 42.657 42.059 -1.024 0.000 1.256 262 L HN 0.718 nan 8.230 nan 0.000 0.413 263 M N 3.799 123.363 119.600 -0.060 0.000 2.658 263 M HA 0.886 5.366 4.480 0.000 0.000 0.295 263 M C -0.889 175.188 176.300 -0.371 0.000 1.248 263 M CA -0.709 54.499 55.300 -0.153 0.000 0.843 263 M CB 2.408 34.925 32.600 -0.138 0.000 1.749 263 M HN 0.736 nan 8.290 nan 0.000 0.464 264 A N 1.555 124.010 122.820 -0.609 0.000 2.498 264 A HA 0.970 5.291 4.320 0.000 0.000 0.298 264 A C -1.862 175.514 177.584 -0.346 0.000 1.075 264 A CA -0.567 51.031 52.037 -0.731 0.000 0.714 264 A CB 1.897 19.916 19.000 -1.634 0.000 1.299 264 A HN 0.750 nan 8.150 nan 0.000 0.407 265 I N -0.024 120.444 120.570 -0.170 0.000 2.775 265 I HA 0.657 4.827 4.170 0.000 0.000 0.295 265 I C -0.064 176.142 176.117 0.148 0.000 1.287 265 I CA -0.002 61.316 61.300 0.031 0.000 1.029 265 I CB 2.147 40.114 38.000 -0.056 0.000 1.282 265 I HN 0.931 nan 8.210 nan 0.000 0.426 266 G N 6.491 115.420 108.800 0.215 0.000 2.368 266 G HA2 0.474 4.434 3.960 0.000 0.000 0.320 266 G HA3 0.474 4.434 3.960 0.000 0.000 0.320 266 G C 0.471 175.492 174.900 0.202 0.000 1.158 266 G CA -0.534 44.714 45.100 0.247 0.000 0.912 266 G HN 0.751 nan 8.290 nan 0.000 0.456 267 L N 2.345 123.664 121.223 0.160 0.000 2.353 267 L HA -0.010 4.330 4.340 0.000 0.000 0.220 267 L C 1.989 178.966 176.870 0.179 0.000 1.133 267 L CA 1.014 55.921 54.840 0.113 0.000 0.798 267 L CB -0.188 41.881 42.059 0.018 0.000 0.922 267 L HN 0.758 nan 8.230 nan 0.000 0.445 268 I N -4.527 116.170 120.570 0.213 0.000 3.914 268 I HA 0.212 4.382 4.170 0.000 0.000 0.333 268 I C 0.269 176.539 176.117 0.254 0.000 1.449 268 I CA -0.476 60.987 61.300 0.272 0.000 1.135 268 I CB -0.065 38.021 38.000 0.144 0.000 1.073 268 I HN -0.097 nan 8.210 nan 0.000 0.401 269 D N 3.295 123.869 120.400 0.291 0.000 2.382 269 D HA 0.035 4.675 4.640 0.000 0.000 0.259 269 D C 0.581 177.029 176.300 0.247 0.000 1.224 269 D CA 0.310 54.443 54.000 0.221 0.000 0.894 269 D CB 1.094 42.025 40.800 0.219 0.000 1.127 269 D HN 0.400 nan 8.370 nan 0.000 0.487 270 K N 3.462 123.878 120.400 0.027 0.000 2.367 270 K HA 0.147 4.467 4.320 0.000 0.000 0.194 270 K C 1.551 178.153 176.600 0.004 0.000 1.027 270 K CA 0.035 56.260 56.287 -0.103 0.000 1.075 270 K CB 0.935 33.268 32.500 -0.279 0.000 0.845 270 K HN 0.469 nan 8.250 nan 0.000 0.529 271 I N 1.047 121.589 120.570 -0.046 0.000 2.385 271 I HA -0.095 4.076 4.170 0.000 0.000 0.244 271 I C 0.820 176.964 176.117 0.045 0.000 1.089 271 I CA 0.879 62.075 61.300 -0.174 0.000 1.410 271 I CB 0.223 37.786 38.000 -0.728 0.000 1.117 271 I HN 0.035 nan 8.210 nan 0.000 0.429 272 T N 0.028 114.660 114.554 0.130 0.000 3.154 272 T HA 0.427 4.777 4.350 0.000 0.000 0.381 272 T C -2.599 172.314 174.700 0.355 0.000 1.368 272 T CA -2.103 60.228 62.100 0.384 0.000 1.155 272 T CB 0.603 69.738 68.868 0.444 0.000 1.120 272 T HN -0.180 nan 8.240 nan 0.000 0.570 273 P HA 0.106 nan 4.420 nan 0.000 0.265 273 P C -1.735 175.695 177.300 0.216 0.000 1.187 273 P CA -1.035 62.254 63.100 0.315 0.000 0.766 273 P CB 0.215 32.075 31.700 0.267 0.000 0.820 274 P HA -0.294 nan 4.420 nan 0.000 0.217 274 P C 1.604 179.062 177.300 0.263 0.000 1.158 274 P CA 2.298 65.522 63.100 0.207 0.000 0.887 274 P CB -0.371 31.377 31.700 0.080 0.000 0.792 275 S N -1.180 114.552 115.700 0.052 0.000 2.383 275 S HA -0.210 4.260 4.470 0.000 0.000 0.229 275 S C 2.002 176.772 174.600 0.284 0.000 1.030 275 S CA 2.188 60.413 58.200 0.042 0.000 1.002 275 S CB -2.224 60.769 63.200 -0.345 0.000 0.829 275 S HN 0.344 nan 8.310 nan 0.000 0.467 276 T N -0.297 114.378 114.554 0.202 0.000 2.867 276 T HA 0.056 4.406 4.350 0.000 0.000 0.268 276 T C 1.735 176.563 174.700 0.214 0.000 1.057 276 T CA 1.079 63.299 62.100 0.200 0.000 1.136 276 T CB -0.769 68.173 68.868 0.124 0.000 0.874 276 T HN 0.260 nan 8.240 nan 0.000 0.466 277 V N -0.055 119.998 119.914 0.232 0.000 2.446 277 V HA 0.120 4.240 4.120 0.000 0.000 0.244 277 V C 2.265 178.441 176.094 0.138 0.000 1.039 277 V CA 1.021 63.415 62.300 0.156 0.000 1.045 277 V CB -0.795 31.096 31.823 0.114 0.000 0.681 277 V HN 0.370 nan 8.190 nan 0.000 0.459 278 F N 0.911 120.934 119.950 0.121 0.000 2.216 278 F HA -0.119 4.408 4.527 0.000 0.000 0.300 278 F C 2.380 178.276 175.800 0.161 0.000 1.085 278 F CA 1.294 59.376 58.000 0.137 0.000 1.326 278 F CB -0.602 38.474 39.000 0.126 0.000 1.027 278 F HN 0.100 nan 8.300 nan 0.000 0.497 279 A N -0.012 123.012 122.820 0.341 0.000 1.877 279 A HA -0.127 4.193 4.320 0.000 0.000 0.216 279 A C 2.432 180.105 177.584 0.147 0.000 1.186 279 A CA 1.837 53.958 52.037 0.141 0.000 0.620 279 A CB -1.327 17.752 19.000 0.132 0.000 0.822 279 A HN 0.308 nan 8.150 nan 0.000 0.443 280 A N -1.545 121.358 122.820 0.139 0.000 1.877 280 A HA -0.124 4.196 4.320 0.000 0.000 0.216 280 A C 2.175 179.818 177.584 0.098 0.000 1.186 280 A CA 1.737 53.833 52.037 0.099 0.000 0.620 280 A CB -0.886 18.152 19.000 0.062 0.000 0.822 280 A HN 0.747 nan 8.150 nan 0.000 0.443 281 Y N 1.450 121.730 120.300 -0.033 0.000 2.145 281 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 281 Y C 2.005 177.870 175.900 -0.057 0.000 1.145 281 Y CA 2.150 60.205 58.100 -0.075 0.000 1.148 281 Y CB -0.261 38.099 38.460 -0.168 0.000 0.981 281 Y HN 0.322 nan 8.280 nan 0.000 0.507 282 N N -0.690 118.016 118.700 0.010 0.000 2.443 282 N HA -0.164 4.576 4.740 0.000 0.000 0.184 282 N C 1.159 176.472 175.510 -0.328 0.000 1.037 282 N CA 1.148 54.100 53.050 -0.164 0.000 0.896 282 N CB -0.414 38.010 38.487 -0.105 0.000 0.959 282 N HN 0.545 nan 8.380 nan 0.000 0.442 283 H N -0.275 118.709 119.070 -0.144 0.000 2.539 283 H HA 0.226 4.782 4.556 0.000 0.000 0.269 283 H C 0.304 175.536 175.328 -0.160 0.000 0.980 283 H CA -0.063 55.895 56.048 -0.150 0.000 1.152 283 H CB 0.655 30.328 29.762 -0.148 0.000 1.407 283 H HN 0.104 nan 8.280 nan 0.000 0.564 284 L N 1.475 122.617 121.223 -0.135 0.000 2.349 284 L HA 0.165 4.505 4.340 0.000 0.000 0.275 284 L C 0.264 177.034 176.870 -0.168 0.000 1.115 284 L CA 0.207 54.957 54.840 -0.149 0.000 0.820 284 L CB 1.021 42.950 42.059 -0.217 0.000 1.135 284 L HN 0.003 nan 8.230 nan 0.000 0.445 285 E N 2.032 122.176 120.200 -0.093 0.000 2.675 285 E HA 0.363 4.713 4.350 0.000 0.000 0.236 285 E C -0.830 175.742 176.600 -0.047 0.000 1.059 285 E CA -0.138 56.217 56.400 -0.075 0.000 0.775 285 E CB 1.716 31.392 29.700 -0.040 0.000 1.356 285 E HN 0.562 nan 8.360 nan 0.000 0.403 286 T N 0.573 115.090 114.554 -0.061 0.000 2.693 286 T HA 0.097 4.447 4.350 0.000 0.000 0.304 286 T C -1.587 173.103 174.700 -0.017 0.000 1.471 286 T CA -0.803 61.281 62.100 -0.026 0.000 0.993 286 T CB 1.096 69.953 68.868 -0.019 0.000 1.554 286 T HN 0.078 nan 8.240 nan 0.000 0.496 287 D N 2.758 123.169 120.400 0.019 0.000 2.349 287 D HA 0.334 4.974 4.640 0.000 0.000 0.266 287 D C 0.074 176.420 176.300 0.076 0.000 1.293 287 D CA 0.496 54.530 54.000 0.057 0.000 0.926 287 D CB 0.213 41.063 40.800 0.083 0.000 1.090 287 D HN 0.545 nan 8.370 nan 0.000 0.502 288 K N 0.626 121.068 120.400 0.069 0.000 2.482 288 K HA 0.739 5.059 4.320 0.000 0.000 0.257 288 K C -1.343 175.387 176.600 0.218 0.000 0.969 288 K CA -1.018 55.334 56.287 0.108 0.000 0.842 288 K CB 2.633 35.111 32.500 -0.037 0.000 1.359 288 K HN -0.024 nan 8.250 nan 0.000 0.441 289 D N 1.238 121.800 120.400 0.271 0.000 2.947 289 D HA 0.348 4.988 4.640 0.000 0.000 0.224 289 D C -2.020 174.270 176.300 -0.017 0.000 1.230 289 D CA -0.569 53.534 54.000 0.172 0.000 0.871 289 D CB 2.055 42.911 40.800 0.095 0.000 1.671 289 D HN 0.468 nan 8.370 nan 0.000 0.507 290 L N 3.268 124.275 121.223 -0.360 0.000 2.342 290 L HA 0.489 4.829 4.340 0.000 0.000 0.276 290 L C -1.009 175.596 176.870 -0.442 0.000 0.997 290 L CA -0.547 53.897 54.840 -0.660 0.000 0.838 290 L CB 1.079 42.270 42.059 -1.448 0.000 1.224 290 L HN 0.138 nan 8.230 nan 0.000 0.416 291 K N 4.711 124.906 120.400 -0.342 0.000 2.276 291 K HA 0.444 4.764 4.320 0.000 0.000 0.285 291 K C -0.925 175.278 176.600 -0.661 0.000 1.062 291 K CA -0.388 55.664 56.287 -0.391 0.000 0.918 291 K CB 1.681 34.129 32.500 -0.086 0.000 1.055 291 K HN 0.421 nan 8.250 nan 0.000 0.477 292 V N 4.774 124.291 119.914 -0.662 0.000 2.370 292 V HA 0.237 4.357 4.120 0.000 0.000 0.279 292 V C -0.865 174.856 176.094 -0.622 0.000 1.029 292 V CA -0.803 61.202 62.300 -0.492 0.000 0.870 292 V CB 0.430 32.143 31.823 -0.183 0.000 0.984 292 V HN 0.498 nan 8.190 nan 0.000 0.451 293 Y N 4.451 124.762 120.300 0.017 0.000 2.712 293 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 293 Y C 1.181 177.142 175.900 0.101 0.000 0.995 293 Y CA -1.020 57.137 58.100 0.095 0.000 1.283 293 Y CB 0.975 39.494 38.460 0.098 0.000 1.092 293 Y HN 0.632 nan 8.280 nan 0.000 0.519 294 R N 1.292 121.827 120.500 0.057 0.000 2.119 294 R HA -0.231 4.109 4.340 0.000 0.000 0.246 294 R C 0.248 176.369 176.300 -0.299 0.000 1.146 294 R CA 2.123 58.092 56.100 -0.218 0.000 0.962 294 R CB -0.513 29.460 30.300 -0.545 0.000 0.863 294 R HN 0.650 nan 8.270 nan 0.000 0.442 295 Y N -1.391 119.018 120.300 0.182 0.000 2.493 295 Y HA 0.319 4.869 4.550 0.000 0.000 0.275 295 Y C -0.304 175.485 175.900 -0.185 0.000 1.183 295 Y CA -0.558 57.540 58.100 -0.003 0.000 1.258 295 Y CB 0.094 38.497 38.460 -0.095 0.000 1.108 295 Y HN -0.118 nan 8.280 nan 0.000 0.521 296 F N -0.968 119.082 119.950 0.168 0.000 2.556 296 F HA 0.711 5.238 4.527 0.000 0.000 0.327 296 F C 0.953 176.805 175.800 0.085 0.000 1.059 296 F CA -0.886 57.182 58.000 0.113 0.000 0.953 296 F CB 1.465 40.510 39.000 0.074 0.000 1.227 296 F HN -0.096 nan 8.300 nan 0.000 0.478 297 G N -0.966 107.977 108.800 0.238 0.000 3.286 297 G HA2 0.158 4.118 3.960 0.000 0.000 0.166 297 G HA3 0.158 4.118 3.960 0.000 0.000 0.166 297 G C -1.359 173.540 174.900 -0.002 0.000 1.155 297 G CA -0.393 44.786 45.100 0.132 0.000 0.871 297 G HN 0.571 nan 8.290 nan 0.000 0.637 298 H N 1.534 120.500 119.070 -0.173 0.000 3.092 298 H HA 0.420 4.976 4.556 0.000 0.000 0.263 298 H C 0.154 175.334 175.328 -0.247 0.000 1.611 298 H CA 0.295 56.079 56.048 -0.439 0.000 1.457 298 H CB -0.538 29.060 29.762 -0.273 0.000 1.731 298 H HN 0.557 nan 8.280 nan 0.000 0.532 299 E N 2.182 122.215 120.200 -0.279 0.000 2.435 299 E HA 0.063 4.413 4.350 0.000 0.000 0.277 299 E C -1.266 175.458 176.600 0.207 0.000 1.106 299 E CA -1.112 55.322 56.400 0.056 0.000 0.868 299 E CB 0.520 30.321 29.700 0.168 0.000 1.454 299 E HN 0.184 nan 8.360 nan 0.000 0.452 300 F N 1.799 121.817 119.950 0.113 0.000 2.538 300 F HA 0.357 4.884 4.527 0.000 0.000 0.371 300 F C -0.377 175.414 175.800 -0.015 0.000 1.087 300 F CA -0.066 57.985 58.000 0.085 0.000 1.250 300 F CB 0.341 39.380 39.000 0.063 0.000 1.110 300 F HN 0.309 nan 8.300 nan 0.000 0.570 301 I N 9.690 129.776 120.570 -0.807 0.000 2.371 301 I HA 0.195 4.365 4.170 0.000 0.000 0.282 301 I C -1.777 173.545 176.117 -1.324 0.000 1.031 301 I CA -1.813 58.800 61.300 -1.146 0.000 1.180 301 I CB 1.397 38.770 38.000 -1.045 0.000 1.336 301 I HN 0.501 nan 8.210 nan 0.000 0.467 302 P HA -0.254 nan 4.420 nan 0.000 0.216 302 P C 1.566 178.598 177.300 -0.446 0.000 1.157 302 P CA 1.467 64.158 63.100 -0.681 0.000 0.880 302 P CB 0.333 31.914 31.700 -0.199 0.000 0.791 303 A N -1.560 120.989 122.820 -0.452 0.000 1.933 303 A HA -0.203 4.118 4.320 0.000 0.000 0.218 303 A C 2.078 179.545 177.584 -0.195 0.000 1.175 303 A CA 1.355 53.243 52.037 -0.249 0.000 0.628 303 A CB -1.793 17.096 19.000 -0.186 0.000 0.814 303 A HN 0.155 nan 8.150 nan 0.000 0.444 304 F N 0.309 119.926 119.950 -0.555 0.000 2.325 304 F HA -0.058 4.469 4.527 0.000 0.000 0.299 304 F C 2.244 177.930 175.800 -0.191 0.000 1.090 304 F CA 1.689 59.507 58.000 -0.304 0.000 1.392 304 F CB -0.239 38.533 39.000 -0.379 0.000 1.053 304 F HN 0.308 nan 8.300 nan 0.000 0.521 305 Q N -0.003 119.619 119.800 -0.296 0.000 2.124 305 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 305 Q C 2.042 177.951 176.000 -0.152 0.000 0.977 305 Q CA 2.452 58.147 55.803 -0.180 0.000 0.850 305 Q CB -0.660 28.082 28.738 0.007 0.000 0.901 305 Q HN 0.338 nan 8.270 nan 0.000 0.429 306 T N 0.900 115.379 114.554 -0.124 0.000 2.737 306 T HA -0.112 4.238 4.350 0.000 0.000 0.265 306 T C 1.364 176.016 174.700 -0.080 0.000 1.038 306 T CA 1.319 63.386 62.100 -0.055 0.000 1.144 306 T CB -0.180 68.677 68.868 -0.019 0.000 0.866 306 T HN 0.341 nan 8.240 nan 0.000 0.434 307 E N 1.227 121.331 120.200 -0.160 0.000 2.085 307 E HA -0.163 4.187 4.350 0.000 0.000 0.194 307 E C 2.197 178.655 176.600 -0.237 0.000 0.994 307 E CA 1.050 57.349 56.400 -0.168 0.000 0.801 307 E CB -0.247 29.331 29.700 -0.204 0.000 0.743 307 E HN 0.497 nan 8.360 nan 0.000 0.453 308 K N 1.002 121.105 120.400 -0.495 0.000 2.002 308 K HA -0.128 4.192 4.320 0.000 0.000 0.209 308 K C 2.388 178.997 176.600 0.014 0.000 1.048 308 K CA 1.000 57.069 56.287 -0.363 0.000 0.930 308 K CB -0.151 32.091 32.500 -0.430 0.000 0.714 308 K HN 0.037 nan 8.250 nan 0.000 0.438 309 L N 0.672 121.927 121.223 0.053 0.000 2.046 309 L HA -0.159 4.181 4.340 0.000 0.000 0.208 309 L C 2.534 179.516 176.870 0.188 0.000 1.077 309 L CA 1.195 56.142 54.840 0.178 0.000 0.747 309 L CB -0.365 41.775 42.059 0.134 0.000 0.896 309 L HN 0.202 nan 8.230 nan 0.000 0.432 310 S N -0.340 115.438 115.700 0.130 0.000 2.382 310 S HA -0.184 4.287 4.470 0.000 0.000 0.228 310 S C 1.782 176.489 174.600 0.178 0.000 1.027 310 S CA 1.285 59.564 58.200 0.132 0.000 0.991 310 S CB -0.360 62.896 63.200 0.095 0.000 0.823 310 S HN 0.372 nan 8.310 nan 0.000 0.469 311 F N 2.178 122.155 119.950 0.045 0.000 2.146 311 F HA -0.019 4.508 4.527 0.000 0.000 0.298 311 F C 1.778 177.682 175.800 0.172 0.000 1.096 311 F CA 1.212 59.276 58.000 0.107 0.000 1.275 311 F CB -0.246 38.802 39.000 0.080 0.000 1.008 311 F HN 0.083 nan 8.300 nan 0.000 0.480 312 L N -0.074 121.346 121.223 0.328 0.000 2.093 312 L HA -0.211 4.130 4.340 0.000 0.000 0.208 312 L C 2.582 179.594 176.870 0.236 0.000 1.085 312 L CA 1.586 56.551 54.840 0.209 0.000 0.755 312 L CB -0.833 41.297 42.059 0.118 0.000 0.904 312 L HN 0.278 nan 8.230 nan 0.000 0.435 313 Q N 0.682 120.631 119.800 0.247 0.000 2.050 313 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 313 Q C 2.281 178.318 176.000 0.062 0.000 0.980 313 Q CA 1.903 57.826 55.803 0.199 0.000 0.840 313 Q CB 0.033 28.869 28.738 0.162 0.000 0.898 313 Q HN 0.326 nan 8.270 nan 0.000 0.424 314 K N -0.815 119.562 120.400 -0.038 0.000 2.026 314 K HA -0.210 4.110 4.320 0.000 0.000 0.208 314 K C 1.775 178.190 176.600 -0.309 0.000 1.048 314 K CA 1.679 57.843 56.287 -0.205 0.000 0.929 314 K CB -0.141 32.162 32.500 -0.329 0.000 0.713 314 K HN 0.420 nan 8.250 nan 0.000 0.439 315 H N -0.471 118.484 119.070 -0.192 0.000 2.497 315 H HA 0.078 4.634 4.556 0.000 0.000 0.282 315 H C 1.881 177.171 175.328 -0.064 0.000 1.003 315 H CA 1.098 57.032 56.048 -0.191 0.000 1.307 315 H CB 0.479 30.017 29.762 -0.373 0.000 1.437 315 H HN 0.232 nan 8.280 nan 0.000 0.544 316 L N -1.087 120.209 121.223 0.120 0.000 2.600 316 L HA 0.027 4.367 4.340 0.000 0.000 0.213 316 L C 1.928 178.896 176.870 0.164 0.000 1.045 316 L CA 0.042 54.988 54.840 0.178 0.000 0.863 316 L CB 0.152 42.389 42.059 0.295 0.000 1.189 316 L HN 0.024 nan 8.230 nan 0.000 0.484 317 L N 0.360 121.678 121.223 0.158 0.000 2.004 317 L HA 0.106 4.446 4.340 0.000 0.000 0.205 317 L C 1.205 178.089 176.870 0.023 0.000 1.089 317 L CA 1.413 56.285 54.840 0.053 0.000 0.756 317 L CB -0.277 41.800 42.059 0.030 0.000 0.900 317 L HN -0.058 nan 8.230 nan 0.000 0.440 318 L N 0.000 121.233 121.223 0.017 0.000 2.949 318 L HA 0.000 4.340 4.340 0.000 0.000 0.249 318 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 318 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502