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 1l7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLPLDQ LQTYKPEKTA PKDFSEFWKL SLEELAKVQA EPDLQPVDYP DATA SEQUENCE ADGVKVYRLT YKSFGNARIT GWYAVPDKEG PHPAIVKYHG YNASYDGEIH DATA SEQUENCE EMVNWALHGY ATFGMLVRGQ QRSEDTSISP HGHALGWMTK GILDKDTYYY DATA SEQUENCE RGVYLDAVRA LEVISSFDEV DETRIGVTGG SQGGGLTIAA AALSDIPKAA DATA SEQUENCE VADYPYLSNF ERAIDVALEQ PYLEINSFFR RNGSPETEVQ AMKTLSYFDI DATA SEQUENCE MNLADRVKVP VLMSIGLIDK VTPPSTVFAA YNHLETKKEL KVYRYFGHEY DATA SEQUENCE IPAFQTEKLA FFKQILKG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 Q N 0.295 120.125 119.800 0.050 0.000 2.553 2 Q HA 0.755 5.095 4.340 -0.001 0.000 0.293 2 Q C -1.728 174.355 176.000 0.139 0.000 1.038 2 Q CA -0.618 55.233 55.803 0.080 0.000 0.777 2 Q CB 1.801 30.577 28.738 0.063 0.000 1.487 2 Q HN 0.702 nan 8.270 nan 0.000 0.426 3 L N 2.668 123.963 121.223 0.120 0.000 2.506 3 L HA 0.125 4.465 4.340 -0.001 0.000 0.281 3 L C 0.450 177.460 176.870 0.234 0.000 1.228 3 L CA 0.774 55.698 54.840 0.139 0.000 0.850 3 L CB -0.031 42.044 42.059 0.027 0.000 1.110 3 L HN 0.897 nan 8.230 nan 0.000 0.496 4 F N -2.207 117.729 119.950 -0.023 0.000 2.866 4 F HA 0.346 4.873 4.527 -0.001 0.000 0.400 4 F C 0.189 175.967 175.800 -0.037 0.000 0.898 4 F CA -0.653 57.333 58.000 -0.023 0.000 1.010 4 F CB -0.127 38.867 39.000 -0.010 0.000 1.168 4 F HN 0.323 nan 8.300 nan 0.000 0.575 5 D N 1.528 121.257 120.400 -1.118 0.000 2.530 5 D HA 0.362 5.002 4.640 -0.001 0.000 0.282 5 D C 0.172 176.198 176.300 -0.457 0.000 1.204 5 D CA -0.317 53.151 54.000 -0.886 0.000 1.093 5 D CB 0.939 41.082 40.800 -1.095 0.000 1.154 5 D HN 0.121 nan 8.370 nan 0.000 0.593 6 L N 1.018 121.998 121.223 -0.405 0.000 2.506 6 L HA 0.156 4.495 4.340 -0.001 0.000 0.281 6 L C -1.764 174.933 176.870 -0.287 0.000 1.228 6 L CA -1.263 53.391 54.840 -0.311 0.000 0.850 6 L CB -0.095 41.756 42.059 -0.346 0.000 1.110 6 L HN 0.288 nan 8.230 nan 0.000 0.496 7 P HA -0.058 nan 4.420 nan 0.000 0.267 7 P C 0.487 177.652 177.300 -0.226 0.000 1.200 7 P CA -0.381 62.608 63.100 -0.184 0.000 0.772 7 P CB 0.564 32.184 31.700 -0.132 0.000 0.855 8 L N 2.825 123.925 121.223 -0.206 0.000 2.051 8 L HA -0.252 4.088 4.340 -0.001 0.000 0.214 8 L C 1.404 178.141 176.870 -0.222 0.000 1.076 8 L CA 2.146 56.845 54.840 -0.235 0.000 0.758 8 L CB -1.166 40.812 42.059 -0.135 0.000 0.890 8 L HN 0.301 nan 8.230 nan 0.000 0.433 9 D N -0.935 119.378 120.400 -0.145 0.000 2.182 9 D HA -0.211 4.428 4.640 -0.001 0.000 0.201 9 D C 2.222 178.446 176.300 -0.126 0.000 0.986 9 D CA 1.346 55.280 54.000 -0.109 0.000 0.847 9 D CB -0.068 40.688 40.800 -0.073 0.000 0.942 9 D HN 0.585 nan 8.370 nan 0.000 0.467 10 Q N -0.339 119.366 119.800 -0.158 0.000 2.163 10 Q HA 0.072 4.411 4.340 -0.001 0.000 0.198 10 Q C 2.476 178.359 176.000 -0.196 0.000 0.954 10 Q CA 0.276 55.994 55.803 -0.142 0.000 0.851 10 Q CB 0.087 28.744 28.738 -0.136 0.000 0.928 10 Q HN 0.274 nan 8.270 nan 0.000 0.459 11 L N 0.759 121.749 121.223 -0.388 0.000 2.042 11 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 11 L C 2.399 178.909 176.870 -0.600 0.000 1.076 11 L CA 1.384 55.804 54.840 -0.700 0.000 0.749 11 L CB -0.454 40.782 42.059 -1.372 0.000 0.893 11 L HN 0.298 nan 8.230 nan 0.000 0.432 12 Q N -0.632 118.943 119.800 -0.376 0.000 2.152 12 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 12 Q C 1.720 177.782 176.000 0.104 0.000 0.985 12 Q CA 2.111 57.922 55.803 0.013 0.000 0.863 12 Q CB -0.201 28.557 28.738 0.032 0.000 0.904 12 Q HN 0.639 nan 8.270 nan 0.000 0.422 13 T N -3.766 110.810 114.554 0.036 0.000 3.134 13 T HA 0.066 4.416 4.350 -0.001 0.000 0.260 13 T C -0.184 174.555 174.700 0.064 0.000 1.027 13 T CA -0.531 61.598 62.100 0.048 0.000 0.913 13 T CB -0.146 68.730 68.868 0.014 0.000 1.046 13 T HN 0.138 nan 8.240 nan 0.000 0.553 14 Y N 2.849 123.132 120.300 -0.028 0.000 2.587 14 Y HA 0.429 4.979 4.550 -0.001 0.000 0.344 14 Y C 0.227 176.144 175.900 0.029 0.000 1.061 14 Y CA -0.771 57.319 58.100 -0.017 0.000 1.370 14 Y CB 0.238 38.668 38.460 -0.049 0.000 1.163 14 Y HN 0.153 nan 8.280 nan 0.000 0.527 15 K N 8.623 128.733 120.400 -0.482 0.000 2.832 15 K HA 0.355 4.674 4.320 -0.001 0.000 0.243 15 K C -3.002 173.385 176.600 -0.355 0.000 1.117 15 K CA -1.670 54.369 56.287 -0.414 0.000 1.068 15 K CB 0.832 33.148 32.500 -0.307 0.000 1.286 15 K HN 0.427 nan 8.250 nan 0.000 0.553 16 P HA -0.028 nan 4.420 nan 0.000 0.270 16 P C -0.750 176.561 177.300 0.019 0.000 1.223 16 P CA -0.269 62.718 63.100 -0.188 0.000 0.785 16 P CB 0.637 32.235 31.700 -0.171 0.000 0.923 17 E N 1.782 121.972 120.200 -0.017 0.000 2.398 17 E HA 0.027 4.377 4.350 -0.001 0.000 0.263 17 E C -0.441 176.136 176.600 -0.038 0.000 1.046 17 E CA -0.470 55.932 56.400 0.004 0.000 0.908 17 E CB 0.430 30.115 29.700 -0.026 0.000 0.963 17 E HN 0.195 nan 8.360 nan 0.000 0.431 18 K N 1.739 122.097 120.400 -0.071 0.000 2.469 18 K HA -0.003 4.316 4.320 -0.001 0.000 0.274 18 K C 0.660 177.154 176.600 -0.176 0.000 0.983 18 K CA 0.886 57.042 56.287 -0.219 0.000 0.974 18 K CB 0.496 32.840 32.500 -0.258 0.000 0.913 18 K HN 0.726 nan 8.250 nan 0.000 0.493 19 T N -2.059 112.374 114.554 -0.202 0.000 3.085 19 T HA 0.218 4.568 4.350 -0.001 0.000 0.264 19 T C 0.485 175.054 174.700 -0.219 0.000 1.019 19 T CA -0.576 61.430 62.100 -0.156 0.000 0.910 19 T CB 0.402 69.217 68.868 -0.089 0.000 1.059 19 T HN 0.506 nan 8.240 nan 0.000 0.542 20 A N 3.396 126.014 122.820 -0.336 0.000 2.522 20 A HA 0.525 4.845 4.320 -0.001 0.000 0.256 20 A C -2.028 175.399 177.584 -0.261 0.000 1.086 20 A CA -0.995 50.777 52.037 -0.442 0.000 0.763 20 A CB -0.326 18.174 19.000 -0.835 0.000 1.024 20 A HN 0.333 nan 8.150 nan 0.000 0.502 21 P HA 0.105 nan 4.420 nan 0.000 0.273 21 P C 0.788 178.085 177.300 -0.005 0.000 1.250 21 P CA -0.440 62.572 63.100 -0.147 0.000 0.793 21 P CB 0.545 32.120 31.700 -0.207 0.000 1.011 22 K N 0.938 121.356 120.400 0.030 0.000 2.211 22 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 22 K C 0.469 177.146 176.600 0.130 0.000 1.047 22 K CA 1.790 58.117 56.287 0.066 0.000 0.935 22 K CB -0.560 31.969 32.500 0.048 0.000 0.728 22 K HN 0.411 nan 8.250 nan 0.000 0.452 23 D N 0.064 120.570 120.400 0.178 0.000 2.427 23 D HA -0.044 4.595 4.640 -0.001 0.000 0.224 23 D C 1.219 177.723 176.300 0.340 0.000 1.157 23 D CA -0.577 53.554 54.000 0.218 0.000 0.828 23 D CB -0.339 40.568 40.800 0.178 0.000 0.974 23 D HN 0.228 nan 8.370 nan 0.000 0.498 24 F N 1.939 122.003 119.950 0.189 0.000 2.043 24 F HA -0.285 4.242 4.527 -0.001 0.000 0.297 24 F C 2.151 178.158 175.800 0.344 0.000 1.121 24 F CA 1.897 60.059 58.000 0.269 0.000 1.199 24 F CB -0.167 38.893 39.000 0.100 0.000 0.968 24 F HN -0.052 nan 8.300 nan 0.000 0.478 25 S N -0.087 115.843 115.700 0.384 0.000 2.368 25 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 25 S C 1.776 176.460 174.600 0.140 0.000 1.030 25 S CA 1.568 59.919 58.200 0.252 0.000 0.999 25 S CB -0.453 62.891 63.200 0.240 0.000 0.844 25 S HN 0.506 nan 8.310 nan 0.000 0.459 26 E N 0.188 120.466 120.200 0.129 0.000 2.077 26 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 26 E C 1.771 178.377 176.600 0.009 0.000 0.989 26 E CA 1.122 57.564 56.400 0.070 0.000 0.800 26 E CB -0.228 29.519 29.700 0.079 0.000 0.746 26 E HN 0.547 nan 8.360 nan 0.000 0.452 27 F N -0.051 119.796 119.950 -0.172 0.000 2.102 27 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 27 F C 1.568 177.065 175.800 -0.506 0.000 1.105 27 F CA 1.532 59.283 58.000 -0.416 0.000 1.239 27 F CB -0.420 38.189 39.000 -0.652 0.000 0.991 27 F HN 0.031 nan 8.300 nan 0.000 0.474 28 W N 1.089 122.157 121.300 -0.387 0.000 2.388 28 W HA -0.093 4.567 4.660 -0.001 0.000 0.294 28 W C 2.677 179.008 176.519 -0.314 0.000 1.212 28 W CA 1.307 58.378 57.345 -0.457 0.000 1.271 28 W CB -0.426 28.835 29.460 -0.331 0.000 1.126 28 W HN -0.054 nan 8.180 nan 0.000 0.535 29 K N 0.411 120.805 120.400 -0.011 0.000 2.026 29 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 29 K C 1.739 178.295 176.600 -0.074 0.000 1.048 29 K CA 1.506 57.784 56.287 -0.015 0.000 0.929 29 K CB -0.405 32.099 32.500 0.008 0.000 0.713 29 K HN 0.055 nan 8.250 nan 0.000 0.439 30 L N 1.292 122.432 121.223 -0.139 0.000 2.083 30 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 30 L C 2.445 179.202 176.870 -0.188 0.000 1.083 30 L CA 1.483 56.239 54.840 -0.141 0.000 0.752 30 L CB -0.816 41.163 42.059 -0.133 0.000 0.899 30 L HN 0.117 nan 8.230 nan 0.000 0.433 31 S N -0.493 114.977 115.700 -0.384 0.000 2.368 31 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 31 S C 2.001 176.523 174.600 -0.130 0.000 1.030 31 S CA 1.132 59.098 58.200 -0.390 0.000 0.999 31 S CB -0.387 62.325 63.200 -0.812 0.000 0.844 31 S HN 0.323 nan 8.310 nan 0.000 0.459 32 L N 1.118 122.306 121.223 -0.058 0.000 2.141 32 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 32 L C 2.521 179.396 176.870 0.007 0.000 1.094 32 L CA 1.090 55.934 54.840 0.006 0.000 0.763 32 L CB -0.441 41.630 42.059 0.020 0.000 0.908 32 L HN 0.321 nan 8.230 nan 0.000 0.437 33 E N -0.347 119.846 120.200 -0.011 0.000 2.106 33 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 33 E C 2.124 178.740 176.600 0.026 0.000 0.984 33 E CA 0.767 57.169 56.400 0.002 0.000 0.806 33 E CB 0.150 29.845 29.700 -0.009 0.000 0.750 33 E HN 0.367 nan 8.360 nan 0.000 0.458 34 E N 0.621 120.848 120.200 0.047 0.000 2.072 34 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 34 E C 2.183 178.871 176.600 0.146 0.000 0.985 34 E CA 0.540 57.006 56.400 0.110 0.000 0.801 34 E CB -0.302 29.530 29.700 0.219 0.000 0.750 34 E HN 0.177 nan 8.360 nan 0.000 0.452 35 L N 1.053 122.377 121.223 0.168 0.000 2.042 35 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 35 L C 2.179 179.099 176.870 0.084 0.000 1.076 35 L CA 2.189 57.129 54.840 0.166 0.000 0.749 35 L CB -0.725 41.411 42.059 0.129 0.000 0.893 35 L HN 0.045 nan 8.230 nan 0.000 0.432 36 A N -0.717 122.132 122.820 0.049 0.000 2.024 36 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 36 A C 2.255 179.849 177.584 0.017 0.000 1.164 36 A CA 1.850 53.900 52.037 0.021 0.000 0.643 36 A CB -0.581 18.425 19.000 0.009 0.000 0.806 36 A HN 0.578 nan 8.150 nan 0.000 0.451 37 K N -0.576 119.839 120.400 0.023 0.000 2.365 37 K HA 0.069 4.389 4.320 -0.001 0.000 0.199 37 K C -0.206 176.399 176.600 0.008 0.000 1.045 37 K CA 0.336 56.629 56.287 0.011 0.000 0.962 37 K CB 0.014 32.519 32.500 0.009 0.000 0.759 37 K HN 0.297 nan 8.250 nan 0.000 0.469 38 V N 3.196 123.121 119.914 0.019 0.000 2.406 38 V HA 0.052 4.172 4.120 -0.001 0.000 0.272 38 V C 0.091 176.195 176.094 0.018 0.000 1.043 38 V CA -0.690 61.620 62.300 0.016 0.000 0.915 38 V CB 1.233 33.073 31.823 0.028 0.000 0.988 38 V HN 0.162 nan 8.190 nan 0.000 0.466 39 Q N 3.053 122.859 119.800 0.010 0.000 2.313 39 Q HA 0.270 4.610 4.340 -0.001 0.000 0.266 39 Q C 1.267 177.279 176.000 0.019 0.000 0.989 39 Q CA 0.357 56.163 55.803 0.006 0.000 0.890 39 Q CB 1.328 30.067 28.738 0.002 0.000 1.200 39 Q HN 0.857 nan 8.270 nan 0.000 0.396 40 A N 3.631 126.455 122.820 0.007 0.000 1.902 40 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 40 A C 0.488 178.105 177.584 0.055 0.000 1.181 40 A CA 1.111 53.163 52.037 0.027 0.000 0.623 40 A CB -0.300 18.663 19.000 -0.062 0.000 0.818 40 A HN 0.942 nan 8.150 nan 0.000 0.443 41 E N -0.548 119.668 120.200 0.026 0.000 2.183 41 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 41 E C -2.197 174.432 176.600 0.049 0.000 1.364 41 E CA 0.251 56.669 56.400 0.030 0.000 0.700 41 E CB -1.555 28.161 29.700 0.026 0.000 1.106 41 E HN 0.602 nan 8.360 nan 0.000 0.347 42 P HA 0.064 nan 4.420 nan 0.000 0.268 42 P C -0.416 176.911 177.300 0.045 0.000 1.205 42 P CA 0.363 63.509 63.100 0.076 0.000 0.771 42 P CB 0.809 32.566 31.700 0.096 0.000 0.858 43 D N 1.970 122.393 120.400 0.038 0.000 2.757 43 D HA 0.435 5.075 4.640 -0.001 0.000 0.249 43 D C -1.229 175.075 176.300 0.007 0.000 1.168 43 D CA -0.457 53.552 54.000 0.014 0.000 0.870 43 D CB 0.881 41.695 40.800 0.024 0.000 1.411 43 D HN 0.144 nan 8.370 nan 0.000 0.525 44 L N 3.394 124.602 121.223 -0.025 0.000 2.305 44 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 44 L C -0.254 176.699 176.870 0.137 0.000 1.013 44 L CA -0.549 54.285 54.840 -0.008 0.000 0.819 44 L CB 1.537 43.436 42.059 -0.266 0.000 1.227 44 L HN 0.291 nan 8.230 nan 0.000 0.417 45 Q N 4.983 124.930 119.800 0.246 0.000 2.339 45 Q HA 0.386 4.726 4.340 -0.001 0.000 0.268 45 Q C -2.432 173.763 176.000 0.325 0.000 1.027 45 Q CA -2.058 53.890 55.803 0.242 0.000 0.759 45 Q CB 2.130 30.970 28.738 0.170 0.000 1.244 45 Q HN 0.289 nan 8.270 nan 0.000 0.464 46 P HA -0.007 nan 4.420 nan 0.000 0.268 46 P C -0.812 176.524 177.300 0.060 0.000 1.208 46 P CA -0.018 63.106 63.100 0.040 0.000 0.777 46 P CB 0.694 32.378 31.700 -0.027 0.000 0.875 47 V N 1.869 121.777 119.914 -0.010 0.000 2.735 47 V HA 0.242 4.361 4.120 -0.001 0.000 0.310 47 V C -0.351 175.735 176.094 -0.014 0.000 1.061 47 V CA -0.562 61.761 62.300 0.037 0.000 0.913 47 V CB 2.087 33.965 31.823 0.093 0.000 1.005 47 V HN 0.474 nan 8.190 nan 0.000 0.428 48 D N 2.820 123.221 120.400 0.002 0.000 2.325 48 D HA 0.231 4.870 4.640 -0.001 0.000 0.251 48 D C -1.173 175.132 176.300 0.009 0.000 1.196 48 D CA 0.409 54.405 54.000 -0.008 0.000 0.866 48 D CB 0.365 41.155 40.800 -0.018 0.000 1.101 48 D HN 0.438 nan 8.370 nan 0.000 0.476 49 Y N 4.294 124.529 120.300 -0.107 0.000 2.406 49 Y HA 0.410 4.960 4.550 -0.001 0.000 0.340 49 Y C -2.050 173.807 175.900 -0.071 0.000 0.975 49 Y CA -2.200 55.835 58.100 -0.109 0.000 1.056 49 Y CB 2.158 40.533 38.460 -0.142 0.000 1.210 49 Y HN 0.325 nan 8.280 nan 0.000 0.448 50 P HA 0.348 nan 4.420 nan 0.000 0.226 50 P C -1.288 175.929 177.300 -0.140 0.000 1.783 50 P CA 0.432 63.340 63.100 -0.322 0.000 0.980 50 P CB -0.293 31.197 31.700 -0.348 0.000 1.967 51 A N 1.089 123.955 122.820 0.077 0.000 2.589 51 A HA 0.530 4.850 4.320 -0.001 0.000 0.296 51 A C -1.072 176.562 177.584 0.084 0.000 1.062 51 A CA -0.741 51.375 52.037 0.131 0.000 0.686 51 A CB 1.359 20.526 19.000 0.278 0.000 1.282 51 A HN 0.106 nan 8.150 nan 0.000 0.404 52 D N 0.012 120.437 120.400 0.041 0.000 2.332 52 D HA 0.530 5.169 4.640 -0.001 0.000 0.252 52 D C 1.140 177.445 176.300 0.008 0.000 1.050 52 D CA 1.083 55.092 54.000 0.016 0.000 0.970 52 D CB 1.486 42.287 40.800 0.003 0.000 1.141 52 D HN 1.599 nan 8.370 nan 0.000 0.485 53 G N -0.737 108.060 108.800 -0.006 0.000 2.148 53 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.254 53 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.254 53 G C -0.046 174.833 174.900 -0.036 0.000 0.981 53 G CA 0.466 45.555 45.100 -0.019 0.000 0.670 53 G HN 0.582 nan 8.290 nan 0.000 0.528 54 V N -0.783 119.108 119.914 -0.039 0.000 3.048 54 V HA 0.753 4.873 4.120 -0.001 0.000 0.303 54 V C -1.163 174.878 176.094 -0.088 0.000 1.214 54 V CA -1.073 61.184 62.300 -0.073 0.000 0.984 54 V CB 1.927 33.699 31.823 -0.086 0.000 1.054 54 V HN 0.261 nan 8.190 nan 0.000 0.430 55 K N 4.384 124.714 120.400 -0.117 0.000 2.274 55 K HA 0.772 5.091 4.320 -0.001 0.000 0.262 55 K C -1.356 175.073 176.600 -0.284 0.000 0.961 55 K CA -0.621 55.545 56.287 -0.201 0.000 0.833 55 K CB 2.212 34.629 32.500 -0.138 0.000 1.102 55 K HN 0.524 nan 8.250 nan 0.000 0.436 56 V N 3.591 123.268 119.914 -0.395 0.000 2.628 56 V HA 0.524 4.644 4.120 -0.001 0.000 0.306 56 V C -1.035 174.858 176.094 -0.335 0.000 1.045 56 V CA -0.829 61.317 62.300 -0.257 0.000 0.905 56 V CB 0.816 32.505 31.823 -0.223 0.000 0.997 56 V HN 0.633 nan 8.190 nan 0.000 0.436 57 Y N 1.160 121.578 120.300 0.198 0.000 2.625 57 Y HA 0.595 5.145 4.550 -0.001 0.000 0.338 57 Y C -0.044 176.135 175.900 0.464 0.000 1.123 57 Y CA -1.076 57.198 58.100 0.290 0.000 1.046 57 Y CB 1.699 40.327 38.460 0.280 0.000 1.299 57 Y HN 0.505 nan 8.280 nan 0.000 0.464 58 R N 2.235 123.069 120.500 0.557 0.000 2.215 58 R HA 0.549 4.889 4.340 -0.001 0.000 0.336 58 R C -1.709 174.751 176.300 0.265 0.000 0.996 58 R CA -0.680 55.630 56.100 0.348 0.000 0.847 58 R CB 0.518 30.927 30.300 0.182 0.000 1.127 58 R HN 0.677 nan 8.270 nan 0.000 0.465 59 L N 3.921 125.302 121.223 0.263 0.000 2.289 59 L HA 0.473 4.813 4.340 -0.001 0.000 0.285 59 L C -1.133 175.782 176.870 0.074 0.000 1.049 59 L CA 0.435 55.353 54.840 0.129 0.000 0.804 59 L CB 1.999 44.043 42.059 -0.025 0.000 1.195 59 L HN 0.613 nan 8.230 nan 0.000 0.428 60 T N 5.391 119.964 114.554 0.032 0.000 2.886 60 T HA 0.665 5.015 4.350 -0.001 0.000 0.292 60 T C -1.352 173.363 174.700 0.025 0.000 1.012 60 T CA -0.189 61.889 62.100 -0.036 0.000 0.982 60 T CB 1.188 70.033 68.868 -0.038 0.000 1.018 60 T HN 0.559 nan 8.240 nan 0.000 0.451 61 Y N -0.428 119.853 120.300 -0.033 0.000 2.655 61 Y HA 0.832 5.381 4.550 -0.001 0.000 0.336 61 Y C -1.204 174.687 175.900 -0.016 0.000 1.154 61 Y CA -1.587 56.488 58.100 -0.042 0.000 1.055 61 Y CB 0.980 39.388 38.460 -0.086 0.000 1.295 61 Y HN 0.106 nan 8.280 nan 0.000 0.465 62 K N 1.253 121.785 120.400 0.220 0.000 2.138 62 K HA 0.689 5.009 4.320 -0.001 0.000 0.263 62 K C -0.639 176.101 176.600 0.233 0.000 0.965 62 K CA -0.556 55.807 56.287 0.127 0.000 0.868 62 K CB 1.893 34.433 32.500 0.066 0.000 1.083 62 K HN 0.870 nan 8.250 nan 0.000 0.443 63 S N 1.081 116.880 115.700 0.165 0.000 2.998 63 S HA 0.474 4.943 4.470 -0.001 0.000 0.323 63 S C -0.992 173.706 174.600 0.164 0.000 1.141 63 S CA -0.814 57.516 58.200 0.216 0.000 0.873 63 S CB 0.117 63.489 63.200 0.285 0.000 1.315 63 S HN 0.453 nan 8.310 nan 0.000 0.637 64 F N 1.992 121.975 119.950 0.054 0.000 2.623 64 F HA 0.364 4.891 4.527 -0.001 0.000 0.386 64 F C 1.448 177.253 175.800 0.009 0.000 1.068 64 F CA 1.739 59.754 58.000 0.026 0.000 1.265 64 F CB 0.008 39.025 39.000 0.028 0.000 1.026 64 F HN 0.874 nan 8.300 nan 0.000 0.568 65 G N 4.839 113.175 108.800 -0.774 0.000 2.153 65 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.252 65 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.252 65 G C 0.422 175.178 174.900 -0.241 0.000 0.994 65 G CA 0.221 44.965 45.100 -0.593 0.000 0.698 65 G HN 1.124 nan 8.290 nan 0.000 0.521 66 N N -1.884 116.723 118.700 -0.154 0.000 2.741 66 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 66 N C 0.732 176.212 175.510 -0.051 0.000 1.115 66 N CA 1.307 54.312 53.050 -0.075 0.000 0.724 66 N CB -1.304 37.137 38.487 -0.076 0.000 1.090 66 N HN 1.864 nan 8.380 nan 0.000 0.558 67 A N 0.879 123.675 122.820 -0.040 0.000 2.401 67 A HA 0.279 4.598 4.320 -0.001 0.000 0.259 67 A C 0.912 178.469 177.584 -0.046 0.000 1.103 67 A CA -0.282 51.736 52.037 -0.032 0.000 0.789 67 A CB 0.469 19.465 19.000 -0.006 0.000 1.035 67 A HN 0.331 nan 8.150 nan 0.000 0.491 68 R N 3.657 124.116 120.500 -0.068 0.000 2.308 68 R HA 0.311 4.650 4.340 -0.001 0.000 0.325 68 R C -0.937 175.260 176.300 -0.172 0.000 1.161 68 R CA -0.309 55.726 56.100 -0.109 0.000 1.022 68 R CB -0.130 30.125 30.300 -0.075 0.000 1.091 68 R HN 0.600 nan 8.270 nan 0.000 0.497 69 I N 3.172 123.544 120.570 -0.330 0.000 2.392 69 I HA 0.293 4.463 4.170 -0.001 0.000 0.295 69 I C 0.627 176.480 176.117 -0.439 0.000 0.985 69 I CA -0.334 60.728 61.300 -0.397 0.000 1.221 69 I CB 1.466 39.159 38.000 -0.513 0.000 1.366 69 I HN 0.564 nan 8.210 nan 0.000 0.467 70 T N 3.155 117.592 114.554 -0.195 0.000 2.831 70 T HA 0.910 5.260 4.350 -0.001 0.000 0.287 70 T C -0.505 174.201 174.700 0.010 0.000 1.070 70 T CA -0.363 61.695 62.100 -0.070 0.000 1.010 70 T CB 2.189 70.973 68.868 -0.141 0.000 1.264 70 T HN 1.012 nan 8.240 nan 0.000 0.532 71 G N -0.164 108.676 108.800 0.067 0.000 2.356 71 G HA2 0.422 4.381 3.960 -0.001 0.000 0.294 71 G HA3 0.422 4.381 3.960 -0.001 0.000 0.294 71 G C -2.118 172.780 174.900 -0.003 0.000 1.423 71 G CA -0.973 44.026 45.100 -0.168 0.000 0.806 71 G HN 0.722 nan 8.290 nan 0.000 0.527 72 W N -0.227 121.183 121.300 0.183 0.000 2.272 72 W HA 0.575 5.234 4.660 -0.001 0.000 0.318 72 W C -0.484 176.285 176.519 0.417 0.000 1.255 72 W CA -0.490 56.998 57.345 0.239 0.000 1.200 72 W CB 1.078 30.593 29.460 0.092 0.000 1.170 72 W HN 0.495 nan 8.180 nan 0.000 0.549 73 Y N 2.957 123.602 120.300 0.575 0.000 2.326 73 Y HA 0.667 5.217 4.550 -0.001 0.000 0.329 73 Y C -0.850 175.294 175.900 0.406 0.000 0.973 73 Y CA -1.711 56.682 58.100 0.488 0.000 1.162 73 Y CB 0.741 39.459 38.460 0.429 0.000 1.147 73 Y HN 0.467 nan 8.280 nan 0.000 0.456 74 A N 5.686 128.446 122.820 -0.100 0.000 2.343 74 A HA 0.852 5.172 4.320 -0.001 0.000 0.316 74 A C -1.801 175.589 177.584 -0.323 0.000 1.104 74 A CA -0.637 51.295 52.037 -0.174 0.000 0.768 74 A CB 1.137 20.083 19.000 -0.091 0.000 1.213 74 A HN 0.560 nan 8.150 nan 0.000 0.456 75 V N 3.148 122.901 119.914 -0.268 0.000 2.709 75 V HA 0.453 4.573 4.120 -0.001 0.000 0.308 75 V C -2.577 173.389 176.094 -0.214 0.000 1.062 75 V CA -2.035 60.110 62.300 -0.257 0.000 0.901 75 V CB 1.991 33.699 31.823 -0.192 0.000 1.003 75 V HN 0.779 nan 8.190 nan 0.000 0.425 76 P HA 0.054 nan 4.420 nan 0.000 0.265 76 P C -0.577 176.607 177.300 -0.192 0.000 1.193 76 P CA 0.103 63.039 63.100 -0.272 0.000 0.765 76 P CB 0.382 31.838 31.700 -0.405 0.000 0.823 77 D N 3.676 124.026 120.400 -0.084 0.000 2.619 77 D HA 0.143 4.783 4.640 -0.001 0.000 0.224 77 D C -0.403 175.907 176.300 0.015 0.000 1.133 77 D CA 0.106 54.094 54.000 -0.019 0.000 1.017 77 D CB -0.560 40.230 40.800 -0.017 0.000 1.077 77 D HN 0.188 nan 8.370 nan 0.000 0.503 78 K N 0.741 121.181 120.400 0.067 0.000 2.533 78 K HA 0.284 4.604 4.320 -0.001 0.000 0.272 78 K C -0.572 176.171 176.600 0.238 0.000 0.985 78 K CA -0.880 55.491 56.287 0.140 0.000 0.876 78 K CB 1.722 34.313 32.500 0.152 0.000 1.452 78 K HN 0.026 nan 8.250 nan 0.000 0.439 79 E N 1.239 121.520 120.200 0.136 0.000 2.070 79 E HA 0.096 4.446 4.350 -0.001 0.000 0.282 79 E C 0.265 176.821 176.600 -0.074 0.000 1.104 79 E CA -0.267 56.165 56.400 0.054 0.000 0.876 79 E CB 0.894 30.604 29.700 0.017 0.000 1.055 79 E HN 0.686 nan 8.360 nan 0.000 0.401 80 G N 4.831 113.439 108.800 -0.319 0.000 2.441 80 G HA2 0.088 4.047 3.960 -0.001 0.000 0.258 80 G HA3 0.088 4.047 3.960 -0.001 0.000 0.258 80 G C -1.836 172.854 174.900 -0.350 0.000 1.487 80 G CA -0.579 43.996 45.100 -0.875 0.000 1.058 80 G HN 0.370 nan 8.290 nan 0.000 0.552 81 P HA 0.256 nan 4.420 nan 0.000 0.272 81 P C -0.985 176.032 177.300 -0.471 0.000 1.240 81 P CA 0.033 62.923 63.100 -0.350 0.000 0.791 81 P CB 0.549 32.177 31.700 -0.121 0.000 0.978 82 H N -0.708 118.389 119.070 0.045 0.000 2.616 82 H HA 0.441 4.997 4.556 -0.000 0.000 0.353 82 H C -1.979 173.376 175.328 0.045 0.000 1.170 82 H CA -2.041 54.026 56.048 0.031 0.000 1.212 82 H CB 0.681 30.468 29.762 0.043 0.000 1.653 82 H HN 0.341 nan 8.280 nan 0.000 0.537 83 P HA 0.284 nan 4.420 nan 0.000 0.272 83 P C -1.059 176.380 177.300 0.231 0.000 1.230 83 P CA -0.282 62.913 63.100 0.158 0.000 0.788 83 P CB 1.085 32.874 31.700 0.150 0.000 0.949 84 A N 1.687 124.609 122.820 0.169 0.000 2.566 84 A HA 0.834 5.154 4.320 -0.001 0.000 0.292 84 A C -1.091 176.414 177.584 -0.132 0.000 1.112 84 A CA -0.752 51.345 52.037 0.099 0.000 0.707 84 A CB 1.232 20.288 19.000 0.093 0.000 1.302 84 A HN 0.448 nan 8.150 nan 0.000 0.409 85 I N 0.471 120.904 120.570 -0.228 0.000 2.656 85 I HA 0.413 4.583 4.170 -0.001 0.000 0.292 85 I C -1.171 174.732 176.117 -0.356 0.000 1.144 85 I CA -0.889 60.100 61.300 -0.518 0.000 1.038 85 I CB 2.413 39.801 38.000 -1.020 0.000 1.244 85 I HN 0.326 nan 8.210 nan 0.000 0.420 86 V N 5.929 125.616 119.914 -0.378 0.000 2.357 86 V HA 0.380 4.499 4.120 -0.001 0.000 0.284 86 V C -0.024 175.681 176.094 -0.647 0.000 1.018 86 V CA -0.635 61.430 62.300 -0.393 0.000 0.841 86 V CB 1.600 33.221 31.823 -0.336 0.000 0.991 86 V HN 0.553 nan 8.190 nan 0.000 0.437 87 K N 4.765 124.800 120.400 -0.608 0.000 2.235 87 K HA 0.480 4.800 4.320 -0.001 0.000 0.266 87 K C -1.806 174.519 176.600 -0.459 0.000 0.980 87 K CA -0.468 55.538 56.287 -0.469 0.000 0.849 87 K CB 1.378 33.712 32.500 -0.276 0.000 1.098 87 K HN 0.543 nan 8.250 nan 0.000 0.445 88 Y N 2.427 122.708 120.300 -0.032 0.000 2.387 88 Y HA 0.242 4.791 4.550 -0.001 0.000 0.336 88 Y C 0.575 176.499 175.900 0.039 0.000 1.067 88 Y CA -0.711 57.366 58.100 -0.038 0.000 1.114 88 Y CB 1.088 39.516 38.460 -0.053 0.000 1.208 88 Y HN 0.677 nan 8.280 nan 0.000 0.458 89 H N -0.616 118.566 119.070 0.187 0.000 2.559 89 H HA 0.778 5.333 4.556 -0.001 0.000 0.343 89 H C 0.279 175.712 175.328 0.175 0.000 1.209 89 H CA -1.170 54.969 56.048 0.152 0.000 1.287 89 H CB 0.675 30.500 29.762 0.104 0.000 1.650 89 H HN 0.798 nan 8.280 nan 0.000 0.567 90 G N -0.679 108.358 108.800 0.396 0.000 2.572 90 G HA2 0.121 4.080 3.960 -0.001 0.000 0.261 90 G HA3 0.121 4.080 3.960 -0.001 0.000 0.261 90 G C -1.088 174.045 174.900 0.388 0.000 1.197 90 G CA -0.727 44.578 45.100 0.341 0.000 0.870 90 G HN 0.745 nan 8.290 nan 0.000 0.548 91 Y N 1.146 121.544 120.300 0.163 0.000 2.745 91 Y HA -0.036 4.514 4.550 -0.001 0.000 0.335 91 Y C 1.348 177.347 175.900 0.164 0.000 1.212 91 Y CA 1.027 59.209 58.100 0.138 0.000 1.535 91 Y CB 0.158 38.650 38.460 0.052 0.000 1.220 91 Y HN 0.826 nan 8.280 nan 0.000 0.531 92 N N 2.868 121.458 118.700 -0.183 0.000 2.708 92 N HA -0.265 4.475 4.740 -0.001 0.000 0.251 92 N C -0.418 175.124 175.510 0.053 0.000 1.123 92 N CA 1.209 54.217 53.050 -0.070 0.000 0.739 92 N CB -1.152 37.373 38.487 0.062 0.000 1.113 92 N HN 0.730 nan 8.380 nan 0.000 0.561 93 A N -1.337 121.559 122.820 0.127 0.000 2.594 93 A HA 0.434 4.753 4.320 -0.001 0.000 0.287 93 A C 0.485 178.166 177.584 0.161 0.000 1.227 93 A CA 0.357 52.516 52.037 0.203 0.000 0.952 93 A CB 0.367 19.535 19.000 0.281 0.000 1.161 93 A HN 0.353 nan 8.150 nan 0.000 0.524 94 S N -0.014 115.616 115.700 -0.116 0.000 2.442 94 S HA 0.618 5.087 4.470 -0.001 0.000 0.297 94 S C -1.323 173.232 174.600 -0.074 0.000 1.131 94 S CA -0.217 57.863 58.200 -0.199 0.000 1.092 94 S CB 0.166 62.922 63.200 -0.740 0.000 0.998 94 S HN 0.288 nan 8.310 nan 0.000 0.478 95 Y N 3.209 123.488 120.300 -0.035 0.000 2.478 95 Y HA 0.301 4.851 4.550 -0.001 0.000 0.329 95 Y C 0.587 176.521 175.900 0.057 0.000 0.967 95 Y CA -0.866 57.246 58.100 0.020 0.000 1.255 95 Y CB 0.677 39.163 38.460 0.043 0.000 1.103 95 Y HN 0.751 nan 8.280 nan 0.000 0.497 96 D N 2.803 123.294 120.400 0.151 0.000 2.911 96 D HA -0.208 4.432 4.640 -0.001 0.000 0.227 96 D C 1.369 177.881 176.300 0.353 0.000 1.164 96 D CA 1.789 55.919 54.000 0.216 0.000 0.782 96 D CB -0.862 40.069 40.800 0.218 0.000 1.094 96 D HN 1.078 nan 8.370 nan 0.000 0.425 97 G N 0.142 109.067 108.800 0.209 0.000 2.162 97 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.260 97 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.260 97 G C 0.304 175.400 174.900 0.326 0.000 0.976 97 G CA 0.788 46.031 45.100 0.238 0.000 0.655 97 G HN 0.408 nan 8.290 nan 0.000 0.533 98 E N -2.043 118.290 120.200 0.221 0.000 2.297 98 E HA -0.234 4.116 4.350 -0.001 0.000 0.228 98 E C 1.378 178.029 176.600 0.084 0.000 1.213 98 E CA 0.906 57.397 56.400 0.151 0.000 0.712 98 E CB -1.701 28.093 29.700 0.158 0.000 1.202 98 E HN 0.867 nan 8.360 nan 0.000 0.376 99 I N -0.459 120.036 120.570 -0.125 0.000 2.264 99 I HA -0.352 3.818 4.170 -0.001 0.000 0.248 99 I C 1.928 177.825 176.117 -0.367 0.000 1.111 99 I CA 1.765 62.779 61.300 -0.477 0.000 1.382 99 I CB 0.047 37.392 38.000 -1.093 0.000 1.060 99 I HN 0.456 nan 8.210 nan 0.000 0.418 100 H N -0.159 118.905 119.070 -0.010 0.000 2.387 100 H HA -0.217 4.339 4.556 -0.001 0.000 0.299 100 H C 2.168 177.494 175.328 -0.004 0.000 1.090 100 H CA 1.661 57.726 56.048 0.028 0.000 1.332 100 H CB -0.065 29.736 29.762 0.066 0.000 1.386 100 H HN 0.459 nan 8.280 nan 0.000 0.516 101 E N 0.482 120.753 120.200 0.118 0.000 2.072 101 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 101 E C 1.767 178.472 176.600 0.176 0.000 0.985 101 E CA 0.996 57.457 56.400 0.100 0.000 0.801 101 E CB 0.089 29.880 29.700 0.151 0.000 0.750 101 E HN 0.236 nan 8.360 nan 0.000 0.452 102 M N 0.250 119.952 119.600 0.170 0.000 2.117 102 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 102 M C 2.187 178.552 176.300 0.110 0.000 1.065 102 M CA 0.990 56.412 55.300 0.204 0.000 1.114 102 M CB -0.422 32.277 32.600 0.166 0.000 1.361 102 M HN 0.062 nan 8.290 nan 0.000 0.408 103 V N 0.595 120.465 119.914 -0.073 0.000 2.407 103 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 103 V C 2.118 178.209 176.094 -0.004 0.000 1.055 103 V CA 1.614 63.812 62.300 -0.170 0.000 1.049 103 V CB -0.844 30.682 31.823 -0.496 0.000 0.662 103 V HN 0.453 nan 8.190 nan 0.000 0.455 104 N N -0.932 117.792 118.700 0.039 0.000 2.120 104 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 104 N C 1.573 177.184 175.510 0.168 0.000 1.024 104 N CA 1.505 54.597 53.050 0.069 0.000 0.852 104 N CB -0.396 38.077 38.487 -0.023 0.000 1.003 104 N HN 0.616 nan 8.380 nan 0.000 0.424 105 W N 1.605 122.959 121.300 0.090 0.000 2.358 105 W HA -0.063 4.596 4.660 -0.001 0.000 0.303 105 W C 2.479 179.116 176.519 0.197 0.000 1.208 105 W CA 1.236 58.654 57.345 0.122 0.000 1.274 105 W CB -0.249 29.228 29.460 0.029 0.000 1.138 105 W HN 0.054 nan 8.180 nan 0.000 0.515 106 A N -0.084 122.921 122.820 0.308 0.000 1.933 106 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 106 A C 1.877 179.518 177.584 0.095 0.000 1.175 106 A CA 1.314 53.435 52.037 0.140 0.000 0.628 106 A CB -0.968 18.033 19.000 0.001 0.000 0.814 106 A HN 0.310 nan 8.150 nan 0.000 0.444 107 L N -1.386 119.901 121.223 0.106 0.000 2.201 107 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 107 L C 2.224 179.113 176.870 0.032 0.000 1.105 107 L CA 0.889 55.753 54.840 0.041 0.000 0.775 107 L CB -0.579 41.491 42.059 0.018 0.000 0.913 107 L HN 0.499 nan 8.230 nan 0.000 0.440 108 H N -0.303 118.818 119.070 0.085 0.000 2.555 108 H HA 0.036 4.591 4.556 -0.001 0.000 0.269 108 H C 1.511 176.825 175.328 -0.023 0.000 0.988 108 H CA 0.858 56.971 56.048 0.110 0.000 1.178 108 H CB 0.584 30.518 29.762 0.286 0.000 1.373 108 H HN 0.490 nan 8.280 nan 0.000 0.588 109 G N 0.056 108.869 108.800 0.022 0.000 2.154 109 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.186 109 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.186 109 G C -0.708 174.006 174.900 -0.310 0.000 1.000 109 G CA -0.483 44.495 45.100 -0.203 0.000 0.664 109 G HN 0.279 nan 8.290 nan 0.000 0.513 110 Y N 0.697 121.057 120.300 0.100 0.000 2.364 110 Y HA 0.683 5.233 4.550 -0.001 0.000 0.340 110 Y C 0.650 176.553 175.900 0.006 0.000 0.975 110 Y CA -0.570 57.562 58.100 0.053 0.000 1.089 110 Y CB 1.923 40.404 38.460 0.035 0.000 1.192 110 Y HN 0.427 nan 8.280 nan 0.000 0.454 111 A N 2.880 125.796 122.820 0.159 0.000 2.476 111 A HA 0.458 4.777 4.320 -0.001 0.000 0.275 111 A C -0.121 177.579 177.584 0.193 0.000 1.133 111 A CA 0.053 52.159 52.037 0.115 0.000 0.797 111 A CB -0.510 18.656 19.000 0.277 0.000 1.081 111 A HN 0.698 nan 8.150 nan 0.000 0.510 112 T N 3.026 117.657 114.554 0.129 0.000 2.824 112 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 112 T C -1.034 173.884 174.700 0.363 0.000 0.993 112 T CA -0.122 62.066 62.100 0.148 0.000 0.967 112 T CB 0.772 69.672 68.868 0.052 0.000 0.960 112 T HN 0.469 nan 8.240 nan 0.000 0.441 113 F N 2.583 122.634 119.950 0.168 0.000 2.449 113 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 113 F C 0.269 176.089 175.800 0.033 0.000 1.127 113 F CA -1.337 56.785 58.000 0.203 0.000 0.975 113 F CB 1.101 40.179 39.000 0.131 0.000 1.146 113 F HN 0.623 nan 8.300 nan 0.000 0.444 114 G N 7.700 116.243 108.800 -0.428 0.000 2.696 114 G HA2 0.284 4.244 3.960 -0.001 0.000 0.329 114 G HA3 0.284 4.244 3.960 -0.001 0.000 0.329 114 G C -0.259 174.125 174.900 -0.860 0.000 0.973 114 G CA -0.715 44.108 45.100 -0.460 0.000 1.257 114 G HN 0.775 nan 8.290 nan 0.000 0.456 115 M N 3.137 122.125 119.600 -1.021 0.000 2.269 115 M HA 0.210 4.690 4.480 -0.001 0.000 0.350 115 M C -0.561 175.644 176.300 -0.159 0.000 1.429 115 M CA 0.227 55.120 55.300 -0.678 0.000 1.063 115 M CB 0.287 32.847 32.600 -0.067 0.000 1.841 115 M HN 0.201 nan 8.290 nan 0.000 0.455 116 L N 5.902 127.072 121.223 -0.089 0.000 2.289 116 L HA 0.398 4.738 4.340 -0.001 0.000 0.285 116 L C -0.421 176.504 176.870 0.091 0.000 1.049 116 L CA -1.095 53.810 54.840 0.108 0.000 0.804 116 L CB 1.403 43.432 42.059 -0.050 0.000 1.195 116 L HN 0.425 nan 8.230 nan 0.000 0.428 117 V N 3.266 123.284 119.914 0.174 0.000 2.521 117 V HA 0.063 4.183 4.120 -0.001 0.000 0.286 117 V C 0.606 176.644 176.094 -0.093 0.000 1.034 117 V CA -0.584 61.675 62.300 -0.067 0.000 1.045 117 V CB 0.549 32.229 31.823 -0.238 0.000 0.974 117 V HN 0.814 nan 8.190 nan 0.000 0.480 118 R N 4.052 124.480 120.500 -0.119 0.000 2.494 118 R HA 0.290 4.629 4.340 -0.001 0.000 0.291 118 R C 1.118 177.375 176.300 -0.072 0.000 0.953 118 R CA 0.553 56.599 56.100 -0.091 0.000 1.098 118 R CB -0.482 29.761 30.300 -0.095 0.000 0.911 118 R HN 1.135 nan 8.270 nan 0.000 0.407 119 G N 2.136 110.933 108.800 -0.006 0.000 2.284 119 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.247 119 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.247 119 G C 0.866 175.781 174.900 0.025 0.000 1.012 119 G CA 0.564 45.727 45.100 0.104 0.000 0.618 119 G HN 0.669 nan 8.290 nan 0.000 0.521 120 Q N -0.899 118.738 119.800 -0.270 0.000 2.304 120 Q HA 0.291 4.630 4.340 -0.001 0.000 0.204 120 Q C 1.120 177.051 176.000 -0.115 0.000 0.936 120 Q CA 1.344 56.931 55.803 -0.359 0.000 0.878 120 Q CB 0.454 28.840 28.738 -0.586 0.000 0.983 120 Q HN 0.536 nan 8.270 nan 0.000 0.516 121 Q N -0.754 118.996 119.800 -0.083 0.000 2.296 121 Q HA 0.276 4.616 4.340 -0.001 0.000 0.254 121 Q C -0.698 175.256 176.000 -0.076 0.000 0.936 121 Q CA -0.229 55.524 55.803 -0.084 0.000 0.834 121 Q CB 0.999 29.641 28.738 -0.161 0.000 1.340 121 Q HN 0.240 nan 8.270 nan 0.000 0.428 122 R N 0.872 121.332 120.500 -0.066 0.000 2.351 122 R HA -0.202 4.137 4.340 -0.001 0.000 0.152 122 R C -0.368 175.884 176.300 -0.081 0.000 0.888 122 R CA 2.042 58.091 56.100 -0.085 0.000 1.886 122 R CB -1.803 28.407 30.300 -0.150 0.000 0.907 122 R HN 0.634 nan 8.270 nan 0.000 0.665 123 S N 0.863 116.515 115.700 -0.080 0.000 2.565 123 S HA 0.133 4.603 4.470 -0.001 0.000 0.276 123 S C 0.031 174.600 174.600 -0.051 0.000 1.326 123 S CA -0.502 57.649 58.200 -0.082 0.000 1.045 123 S CB 1.496 64.644 63.200 -0.087 0.000 0.918 123 S HN 0.238 nan 8.310 nan 0.000 0.505 124 E N 1.357 121.527 120.200 -0.050 0.000 2.283 124 E HA 0.095 4.445 4.350 -0.001 0.000 0.278 124 E C -1.165 175.430 176.600 -0.008 0.000 1.027 124 E CA -0.495 55.892 56.400 -0.022 0.000 0.843 124 E CB 0.652 30.334 29.700 -0.030 0.000 1.062 124 E HN 0.433 nan 8.360 nan 0.000 0.401 125 D N 3.287 123.703 120.400 0.026 0.000 2.454 125 D HA 0.066 4.706 4.640 -0.001 0.000 0.225 125 D C 0.564 176.888 176.300 0.039 0.000 1.081 125 D CA -0.418 53.610 54.000 0.048 0.000 0.864 125 D CB 1.144 42.019 40.800 0.125 0.000 1.040 125 D HN 0.474 nan 8.370 nan 0.000 0.517 126 T N -0.235 114.326 114.554 0.012 0.000 3.113 126 T HA 0.026 4.375 4.350 -0.001 0.000 0.256 126 T C 0.962 175.659 174.700 -0.004 0.000 1.131 126 T CA -0.172 61.923 62.100 -0.009 0.000 1.074 126 T CB -0.310 68.531 68.868 -0.046 0.000 0.944 126 T HN 0.286 nan 8.240 nan 0.000 0.516 127 S N 2.347 118.065 115.700 0.029 0.000 2.549 127 S HA 0.471 4.941 4.470 -0.001 0.000 0.279 127 S C 0.530 175.152 174.600 0.038 0.000 1.321 127 S CA -1.146 57.081 58.200 0.043 0.000 1.054 127 S CB 0.021 63.278 63.200 0.095 0.000 0.899 127 S HN 0.585 nan 8.310 nan 0.000 0.497 128 I N 0.759 121.342 120.570 0.021 0.000 3.418 128 I HA 0.489 4.658 4.170 -0.001 0.000 0.279 128 I C -0.058 176.061 176.117 0.004 0.000 1.143 128 I CA -0.831 60.477 61.300 0.014 0.000 0.983 128 I CB 0.525 38.529 38.000 0.005 0.000 1.558 128 I HN 0.532 nan 8.210 nan 0.000 0.766 129 S N 2.381 118.080 115.700 -0.001 0.000 2.505 129 S HA 0.340 4.809 4.470 -0.001 0.000 0.280 129 S C -1.558 173.004 174.600 -0.064 0.000 1.197 129 S CA -0.853 57.337 58.200 -0.018 0.000 1.138 129 S CB 0.687 63.924 63.200 0.062 0.000 1.010 129 S HN 0.631 nan 8.310 nan 0.000 0.480 130 P HA -0.066 nan 4.420 nan 0.000 0.221 130 P C 0.318 177.628 177.300 0.017 0.000 1.150 130 P CA 1.259 64.320 63.100 -0.065 0.000 0.800 130 P CB -0.017 31.666 31.700 -0.029 0.000 0.787 131 H N -3.676 115.462 119.070 0.114 0.000 3.480 131 H HA 0.528 5.083 4.556 -0.001 0.000 0.257 131 H C 0.558 175.972 175.328 0.143 0.000 1.196 131 H CA -0.391 55.731 56.048 0.123 0.000 1.100 131 H CB -0.238 29.615 29.762 0.152 0.000 1.683 131 H HN 0.181 nan 8.280 nan 0.000 0.702 132 G N 0.781 109.690 108.800 0.180 0.000 2.879 132 G HA2 0.155 4.114 3.960 -0.001 0.000 0.686 132 G HA3 0.155 4.114 3.960 -0.001 0.000 0.686 132 G C -0.878 174.249 174.900 0.379 0.000 1.115 132 G CA -0.349 44.844 45.100 0.155 0.000 0.770 132 G HN 1.096 nan 8.290 nan 0.000 0.601 133 H N -0.651 118.547 119.070 0.214 0.000 2.990 133 H HA 0.915 5.471 4.556 -0.001 0.000 0.343 133 H C 0.366 175.812 175.328 0.196 0.000 1.270 133 H CA -0.319 55.889 56.048 0.268 0.000 1.118 133 H CB 0.783 30.565 29.762 0.032 0.000 1.861 133 H HN 1.632 nan 8.280 nan 0.000 0.544 134 A N 1.145 124.214 122.820 0.416 0.000 2.406 134 A HA 0.289 4.609 4.320 -0.001 0.000 0.243 134 A C 0.209 177.913 177.584 0.199 0.000 1.082 134 A CA -0.668 51.508 52.037 0.232 0.000 0.786 134 A CB -0.074 19.064 19.000 0.231 0.000 1.029 134 A HN 0.841 nan 8.150 nan 0.000 0.495 135 L N 1.344 122.608 121.223 0.069 0.000 2.601 135 L HA 0.375 4.714 4.340 -0.001 0.000 0.277 135 L C 0.805 177.682 176.870 0.012 0.000 1.219 135 L CA 1.479 56.321 54.840 0.002 0.000 0.915 135 L CB -0.532 41.515 42.059 -0.020 0.000 1.160 135 L HN 1.466 nan 8.230 nan 0.000 0.494 136 G N 4.178 112.903 108.800 -0.126 0.000 2.373 136 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.634 136 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.634 136 G C -0.366 174.292 174.900 -0.403 0.000 1.267 136 G CA -0.114 44.853 45.100 -0.222 0.000 1.008 136 G HN 0.682 nan 8.290 nan 0.000 0.497 137 W N -0.222 120.984 121.300 -0.157 0.000 3.107 137 W HA 0.181 4.840 4.660 -0.000 0.000 0.293 137 W C 2.252 178.519 176.519 -0.420 0.000 1.239 137 W CA 0.289 57.256 57.345 -0.630 0.000 1.653 137 W CB -0.174 28.566 29.460 -1.200 0.000 1.068 137 W HN 0.346 nan 8.180 nan 0.000 0.615 138 M N 0.390 120.103 119.600 0.189 0.000 2.279 138 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 138 M C 1.742 178.138 176.300 0.160 0.000 1.062 138 M CA 1.771 57.227 55.300 0.260 0.000 1.099 138 M CB -1.858 30.880 32.600 0.231 0.000 1.394 138 M HN -0.061 nan 8.290 nan 0.000 0.426 139 T N -3.591 110.931 114.554 -0.053 0.000 3.044 139 T HA 0.153 4.503 4.350 -0.001 0.000 0.260 139 T C 0.614 175.200 174.700 -0.191 0.000 1.019 139 T CA -0.409 61.564 62.100 -0.212 0.000 0.921 139 T CB 0.238 68.797 68.868 -0.515 0.000 1.053 139 T HN 0.215 nan 8.240 nan 0.000 0.533 140 K N 1.775 121.956 120.400 -0.364 0.000 2.419 140 K HA 0.354 4.673 4.320 -0.001 0.000 0.282 140 K C 1.332 177.853 176.600 -0.131 0.000 1.056 140 K CA 0.929 56.933 56.287 -0.472 0.000 1.035 140 K CB -0.615 31.445 32.500 -0.733 0.000 0.921 140 K HN 0.408 nan 8.250 nan 0.000 0.472 141 G N 4.404 113.103 108.800 -0.169 0.000 2.153 141 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.252 141 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.252 141 G C 0.565 175.698 174.900 0.389 0.000 0.994 141 G CA 0.358 45.464 45.100 0.010 0.000 0.698 141 G HN 0.786 nan 8.290 nan 0.000 0.521 142 I N 0.003 120.801 120.570 0.380 0.000 2.850 142 I HA -0.002 4.168 4.170 -0.001 0.000 0.266 142 I C 2.215 178.354 176.117 0.036 0.000 1.257 142 I CA 0.910 62.248 61.300 0.063 0.000 1.465 142 I CB 0.016 37.864 38.000 -0.253 0.000 1.091 142 I HN 0.372 nan 8.210 nan 0.000 0.467 143 L N -0.104 121.231 121.223 0.187 0.000 2.599 143 L HA 0.076 4.416 4.340 -0.001 0.000 0.230 143 L C -0.015 176.902 176.870 0.078 0.000 1.141 143 L CA 0.273 55.131 54.840 0.031 0.000 0.877 143 L CB -0.381 41.583 42.059 -0.158 0.000 1.009 143 L HN 0.206 nan 8.230 nan 0.000 0.447 144 D N -0.235 120.230 120.400 0.109 0.000 2.966 144 D HA 0.068 4.708 4.640 -0.001 0.000 0.222 144 D C 0.677 176.989 176.300 0.021 0.000 1.292 144 D CA -0.410 53.616 54.000 0.044 0.000 0.907 144 D CB 1.475 42.318 40.800 0.072 0.000 1.621 144 D HN 0.018 nan 8.370 nan 0.000 0.557 145 K N 2.122 122.432 120.400 -0.151 0.000 2.160 145 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 145 K C 0.414 177.024 176.600 0.016 0.000 1.047 145 K CA 1.220 57.350 56.287 -0.262 0.000 0.930 145 K CB 0.109 31.809 32.500 -1.333 0.000 0.720 145 K HN 0.174 nan 8.250 nan 0.000 0.450 146 D N 1.148 121.570 120.400 0.035 0.000 2.224 146 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 146 D C 1.659 178.071 176.300 0.187 0.000 0.965 146 D CA 1.836 55.941 54.000 0.173 0.000 0.852 146 D CB 0.055 40.928 40.800 0.122 0.000 0.947 146 D HN 0.604 nan 8.370 nan 0.000 0.494 147 T N -2.956 111.691 114.554 0.155 0.000 3.054 147 T HA 0.016 4.366 4.350 -0.001 0.000 0.255 147 T C 0.633 175.408 174.700 0.126 0.000 1.035 147 T CA -0.586 61.597 62.100 0.138 0.000 0.941 147 T CB -0.348 68.587 68.868 0.111 0.000 1.026 147 T HN -0.079 nan 8.240 nan 0.000 0.533 148 Y N 2.183 122.473 120.300 -0.018 0.000 2.511 148 Y HA 0.215 4.765 4.550 -0.001 0.000 0.332 148 Y C 1.345 177.134 175.900 -0.185 0.000 1.177 148 Y CA -1.998 56.013 58.100 -0.148 0.000 1.422 148 Y CB 0.294 38.555 38.460 -0.332 0.000 1.271 148 Y HN 0.184 nan 8.280 nan 0.000 0.550 149 Y N 4.812 124.483 120.300 -1.047 0.000 2.102 149 Y HA -0.368 4.182 4.550 -0.000 0.000 0.280 149 Y C 1.340 176.685 175.900 -0.925 0.000 1.178 149 Y CA 2.290 59.847 58.100 -0.905 0.000 1.146 149 Y CB -0.667 37.222 38.460 -0.951 0.000 0.968 149 Y HN 0.767 nan 8.280 nan 0.000 0.504 150 Y N 0.048 119.602 120.300 -1.242 0.000 2.616 150 Y HA -0.060 4.489 4.550 -0.001 0.000 0.296 150 Y C 2.607 178.133 175.900 -0.624 0.000 1.154 150 Y CA 1.102 58.645 58.100 -0.928 0.000 1.325 150 Y CB -0.478 37.501 38.460 -0.802 0.000 1.007 150 Y HN 0.115 nan 8.280 nan 0.000 0.542 151 R N 0.146 120.453 120.500 -0.322 0.000 2.070 151 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 151 R C 2.521 178.704 176.300 -0.194 0.000 1.137 151 R CA 1.577 57.713 56.100 0.060 0.000 0.945 151 R CB -0.814 29.522 30.300 0.059 0.000 0.845 151 R HN 0.419 nan 8.270 nan 0.000 0.430 152 G N 0.104 108.725 108.800 -0.299 0.000 2.418 152 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 152 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 152 G C 1.447 176.288 174.900 -0.098 0.000 1.158 152 G CA 0.949 45.956 45.100 -0.155 0.000 0.771 152 G HN 0.242 nan 8.290 nan 0.000 0.545 153 V N 0.071 119.845 119.914 -0.233 0.000 2.295 153 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 153 V C 2.495 178.694 176.094 0.176 0.000 1.049 153 V CA 1.474 63.710 62.300 -0.106 0.000 1.024 153 V CB -0.726 30.951 31.823 -0.244 0.000 0.648 153 V HN 0.367 nan 8.190 nan 0.000 0.447 154 Y N 0.069 120.401 120.300 0.053 0.000 2.181 154 Y HA -0.115 4.435 4.550 -0.001 0.000 0.288 154 Y C 2.321 178.227 175.900 0.011 0.000 1.146 154 Y CA 0.746 58.870 58.100 0.041 0.000 1.164 154 Y CB -0.969 37.588 38.460 0.161 0.000 0.982 154 Y HN 0.177 nan 8.280 nan 0.000 0.515 155 L N -0.458 120.888 121.223 0.205 0.000 2.083 155 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 155 L C 1.994 178.947 176.870 0.138 0.000 1.083 155 L CA 1.382 56.293 54.840 0.118 0.000 0.752 155 L CB -0.552 41.518 42.059 0.019 0.000 0.899 155 L HN 0.095 nan 8.230 nan 0.000 0.433 156 D N 0.436 120.933 120.400 0.163 0.000 2.144 156 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 156 D C 2.241 178.699 176.300 0.262 0.000 0.984 156 D CA 1.505 55.651 54.000 0.243 0.000 0.834 156 D CB -0.046 40.869 40.800 0.191 0.000 0.955 156 D HN 0.328 nan 8.370 nan 0.000 0.465 157 A N 0.535 123.455 122.820 0.167 0.000 1.930 157 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 157 A C 2.500 180.167 177.584 0.137 0.000 1.175 157 A CA 0.997 53.129 52.037 0.158 0.000 0.627 157 A CB -0.548 18.315 19.000 -0.227 0.000 0.815 157 A HN 0.153 nan 8.150 nan 0.000 0.443 158 V N -0.148 119.795 119.914 0.049 0.000 2.379 158 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 158 V C 2.628 178.707 176.094 -0.026 0.000 1.044 158 V CA 2.122 64.423 62.300 0.002 0.000 1.036 158 V CB -0.713 31.098 31.823 -0.020 0.000 0.664 158 V HN 0.619 nan 8.190 nan 0.000 0.453 159 R N 1.396 121.886 120.500 -0.016 0.000 2.105 159 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 159 R C 2.108 178.167 176.300 -0.403 0.000 1.135 159 R CA 1.888 57.889 56.100 -0.164 0.000 0.967 159 R CB -1.000 29.267 30.300 -0.055 0.000 0.861 159 R HN 0.440 nan 8.270 nan 0.000 0.442 160 A N 0.425 123.118 122.820 -0.212 0.000 1.908 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 160 A C 2.259 179.698 177.584 -0.242 0.000 1.181 160 A CA 1.702 53.627 52.037 -0.188 0.000 0.627 160 A CB -0.633 18.585 19.000 0.364 0.000 0.818 160 A HN 0.372 nan 8.150 nan 0.000 0.445 161 L N -0.959 120.186 121.223 -0.129 0.000 2.093 161 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 161 L C 2.567 179.296 176.870 -0.236 0.000 1.085 161 L CA 1.504 56.257 54.840 -0.146 0.000 0.755 161 L CB -0.531 41.489 42.059 -0.064 0.000 0.904 161 L HN 0.459 nan 8.230 nan 0.000 0.435 162 E N -0.441 119.608 120.200 -0.251 0.000 2.106 162 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 162 E C 2.280 178.650 176.600 -0.382 0.000 0.984 162 E CA 1.157 57.401 56.400 -0.261 0.000 0.806 162 E CB -0.024 29.549 29.700 -0.211 0.000 0.750 162 E HN 0.252 nan 8.360 nan 0.000 0.458 163 V N 1.035 120.624 119.914 -0.541 0.000 2.307 163 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 163 V C 2.108 177.554 176.094 -1.080 0.000 1.045 163 V CA 1.334 63.200 62.300 -0.724 0.000 1.024 163 V CB -0.268 31.047 31.823 -0.846 0.000 0.651 163 V HN 0.190 nan 8.190 nan 0.000 0.449 164 I N 1.223 121.208 120.570 -0.975 0.000 2.394 164 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 164 I C 2.660 178.374 176.117 -0.671 0.000 1.136 164 I CA 1.831 62.500 61.300 -1.051 0.000 1.425 164 I CB -0.783 36.905 38.000 -0.521 0.000 1.079 164 I HN 0.442 nan 8.210 nan 0.000 0.425 165 S N -0.314 115.126 115.700 -0.433 0.000 2.423 165 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 165 S C 2.109 176.573 174.600 -0.227 0.000 1.014 165 S CA 1.016 59.069 58.200 -0.246 0.000 0.965 165 S CB -0.979 62.116 63.200 -0.176 0.000 0.785 165 S HN 0.541 nan 8.310 nan 0.000 0.495 166 S N 0.648 116.152 115.700 -0.326 0.000 2.474 166 S HA 0.133 4.603 4.470 -0.001 0.000 0.235 166 S C 0.220 174.815 174.600 -0.009 0.000 0.997 166 S CA -0.289 57.801 58.200 -0.183 0.000 0.949 166 S CB -0.850 62.228 63.200 -0.203 0.000 0.766 166 S HN 0.346 nan 8.310 nan 0.000 0.517 167 F N 3.214 123.097 119.950 -0.112 0.000 2.495 167 F HA 0.339 4.865 4.527 -0.001 0.000 0.365 167 F C 1.270 177.045 175.800 -0.042 0.000 1.090 167 F CA -1.895 56.053 58.000 -0.086 0.000 1.235 167 F CB 0.086 39.031 39.000 -0.093 0.000 1.119 167 F HN 0.022 nan 8.300 nan 0.000 0.562 168 D N 1.343 121.836 120.400 0.155 0.000 2.182 168 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 168 D C 1.860 178.200 176.300 0.066 0.000 0.986 168 D CA 1.443 55.486 54.000 0.071 0.000 0.847 168 D CB -0.127 40.692 40.800 0.032 0.000 0.942 168 D HN 0.764 nan 8.370 nan 0.000 0.467 169 E N 0.339 120.606 120.200 0.112 0.000 2.511 169 E HA 0.010 4.359 4.350 -0.001 0.000 0.196 169 E C 0.011 176.702 176.600 0.151 0.000 1.066 169 E CA 0.130 56.592 56.400 0.103 0.000 0.871 169 E CB 0.372 30.186 29.700 0.190 0.000 0.863 169 E HN -0.055 nan 8.360 nan 0.000 0.520 170 V N 2.378 122.396 119.914 0.174 0.000 2.398 170 V HA 0.070 4.189 4.120 -0.001 0.000 0.286 170 V C -0.397 175.733 176.094 0.059 0.000 1.026 170 V CA -0.895 61.497 62.300 0.154 0.000 0.868 170 V CB 1.518 33.436 31.823 0.158 0.000 0.982 170 V HN 0.119 nan 8.190 nan 0.000 0.443 171 D N 4.079 124.505 120.400 0.044 0.000 2.402 171 D HA 0.038 4.678 4.640 -0.001 0.000 0.235 171 D C 1.424 177.728 176.300 0.007 0.000 1.226 171 D CA -0.194 53.813 54.000 0.012 0.000 0.918 171 D CB 0.920 41.724 40.800 0.008 0.000 1.043 171 D HN 0.798 nan 8.370 nan 0.000 0.506 172 E N 1.254 121.447 120.200 -0.012 0.000 2.463 172 E HA -0.188 4.161 4.350 -0.001 0.000 0.201 172 E C 0.906 177.492 176.600 -0.024 0.000 1.045 172 E CA 0.926 57.307 56.400 -0.031 0.000 0.872 172 E CB -0.334 29.335 29.700 -0.052 0.000 0.797 172 E HN 0.420 nan 8.360 nan 0.000 0.538 173 T N -1.511 113.035 114.554 -0.012 0.000 3.129 173 T HA 0.139 4.489 4.350 -0.001 0.000 0.251 173 T C 1.109 175.810 174.700 0.000 0.000 1.117 173 T CA -0.359 61.736 62.100 -0.009 0.000 1.034 173 T CB 0.010 68.874 68.868 -0.007 0.000 0.968 173 T HN 0.073 nan 8.240 nan 0.000 0.526 174 R N 0.812 121.316 120.500 0.007 0.000 2.782 174 R HA 0.480 4.820 4.340 -0.001 0.000 0.293 174 R C -1.029 175.280 176.300 0.016 0.000 1.333 174 R CA -0.266 55.847 56.100 0.023 0.000 1.479 174 R CB 0.481 30.808 30.300 0.044 0.000 1.306 174 R HN 0.400 nan 8.270 nan 0.000 0.654 175 I N 0.400 120.960 120.570 -0.016 0.000 2.378 175 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 175 I C 0.671 176.736 176.117 -0.087 0.000 0.992 175 I CA -0.748 60.515 61.300 -0.061 0.000 1.154 175 I CB 2.033 39.997 38.000 -0.061 0.000 1.315 175 I HN 0.215 nan 8.210 nan 0.000 0.448 176 G N 4.825 113.487 108.800 -0.230 0.000 2.471 176 G HA2 0.711 4.671 3.960 -0.001 0.000 0.332 176 G HA3 0.711 4.671 3.960 -0.001 0.000 0.332 176 G C -0.818 173.946 174.900 -0.226 0.000 1.176 176 G CA -0.517 44.442 45.100 -0.235 0.000 0.949 176 G HN 0.491 nan 8.290 nan 0.000 0.488 177 V N -1.850 118.071 119.914 0.012 0.000 2.735 177 V HA 0.929 5.048 4.120 -0.001 0.000 0.310 177 V C -0.241 175.954 176.094 0.167 0.000 1.061 177 V CA -0.670 61.653 62.300 0.038 0.000 0.913 177 V CB 1.352 33.283 31.823 0.181 0.000 1.005 177 V HN 0.961 nan 8.190 nan 0.000 0.428 178 T N 1.620 116.214 114.554 0.068 0.000 2.840 178 T HA 0.886 5.236 4.350 -0.001 0.000 0.317 178 T C -0.420 174.359 174.700 0.132 0.000 1.401 178 T CA 0.330 62.521 62.100 0.151 0.000 1.028 178 T CB 1.612 70.612 68.868 0.220 0.000 1.317 178 T HN 2.224 nan 8.240 nan 0.000 0.495 179 G N 0.099 108.987 108.800 0.146 0.000 2.340 179 G HA2 0.513 4.472 3.960 -0.001 0.000 0.298 179 G HA3 0.513 4.472 3.960 -0.001 0.000 0.298 179 G C -0.706 174.223 174.900 0.048 0.000 1.498 179 G CA -0.040 45.147 45.100 0.144 0.000 0.847 179 G HN 0.967 nan 8.290 nan 0.000 0.594 180 G N -0.786 108.032 108.800 0.030 0.000 2.432 180 G HA2 0.694 4.654 3.960 -0.001 0.000 0.331 180 G HA3 0.694 4.654 3.960 -0.001 0.000 0.331 180 G C 0.708 175.638 174.900 0.050 0.000 1.170 180 G CA 1.138 46.150 45.100 -0.147 0.000 0.943 180 G HN 1.995 nan 8.290 nan 0.000 0.483 181 S N -0.400 115.351 115.700 0.085 0.000 4.150 181 S HA -0.406 4.063 4.470 -0.001 0.000 0.541 181 S C 2.097 176.878 174.600 0.301 0.000 1.860 181 S CA 2.250 60.683 58.200 0.389 0.000 4.226 181 S CB -1.409 62.075 63.200 0.473 0.000 0.445 181 S HN 1.046 nan 8.310 nan 0.000 0.470 182 Q N 1.026 120.992 119.800 0.276 0.000 2.181 182 Q HA -0.057 4.283 4.340 -0.001 0.000 0.205 182 Q C 2.092 178.210 176.000 0.196 0.000 0.980 182 Q CA 1.954 57.956 55.803 0.331 0.000 0.862 182 Q CB -0.992 27.963 28.738 0.362 0.000 0.905 182 Q HN 0.762 nan 8.270 nan 0.000 0.429 183 G N -0.292 108.610 108.800 0.170 0.000 2.443 183 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 183 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 183 G C 1.250 176.216 174.900 0.110 0.000 1.131 183 G CA 0.549 45.741 45.100 0.154 0.000 0.775 183 G HN 0.509 nan 8.290 nan 0.000 0.547 184 G N 0.708 109.550 108.800 0.070 0.000 2.403 184 G HA2 0.128 4.088 3.960 -0.001 0.000 0.216 184 G HA3 0.128 4.088 3.960 -0.001 0.000 0.216 184 G C 1.727 176.628 174.900 0.002 0.000 1.154 184 G CA 1.210 46.320 45.100 0.016 0.000 0.784 184 G HN 0.500 nan 8.290 nan 0.000 0.538 185 G N 0.997 109.813 108.800 0.028 0.000 2.418 185 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 185 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 185 G C 1.780 176.562 174.900 -0.198 0.000 1.158 185 G CA 0.620 45.697 45.100 -0.038 0.000 0.771 185 G HN 0.400 nan 8.290 nan 0.000 0.545 186 L N 0.410 121.498 121.223 -0.225 0.000 2.083 186 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 186 L C 3.171 179.711 176.870 -0.551 0.000 1.083 186 L CA 1.410 55.935 54.840 -0.525 0.000 0.752 186 L CB -0.726 40.945 42.059 -0.647 0.000 0.899 186 L HN 0.186 nan 8.230 nan 0.000 0.433 187 T N 0.205 114.625 114.554 -0.222 0.000 2.708 187 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 187 T C 1.941 176.591 174.700 -0.083 0.000 1.037 187 T CA 1.187 63.283 62.100 -0.006 0.000 1.146 187 T CB -0.022 68.911 68.868 0.108 0.000 0.865 187 T HN 0.081 nan 8.240 nan 0.000 0.435 188 I N 1.558 122.058 120.570 -0.117 0.000 2.252 188 I HA -0.066 4.103 4.170 -0.001 0.000 0.245 188 I C 2.917 178.907 176.117 -0.211 0.000 1.102 188 I CA 1.009 62.238 61.300 -0.118 0.000 1.385 188 I CB -1.689 36.260 38.000 -0.085 0.000 1.064 188 I HN 0.175 nan 8.210 nan 0.000 0.414 189 A N 1.051 123.651 122.820 -0.367 0.000 1.883 189 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 189 A C 2.593 179.913 177.584 -0.440 0.000 1.186 189 A CA 2.162 53.869 52.037 -0.551 0.000 0.624 189 A CB -0.838 17.466 19.000 -1.160 0.000 0.822 189 A HN 0.411 nan 8.150 nan 0.000 0.444 190 A N -0.185 122.410 122.820 -0.375 0.000 1.877 190 A HA 0.140 4.460 4.320 -0.001 0.000 0.216 190 A C 2.481 179.984 177.584 -0.135 0.000 1.186 190 A CA 2.171 54.074 52.037 -0.224 0.000 0.620 190 A CB -1.021 17.903 19.000 -0.127 0.000 0.822 190 A HN 1.139 nan 8.150 nan 0.000 0.443 191 A N -0.645 122.115 122.820 -0.099 0.000 2.067 191 A HA 0.279 4.598 4.320 -0.001 0.000 0.219 191 A C 2.307 179.842 177.584 -0.081 0.000 1.158 191 A CA 1.723 53.727 52.037 -0.055 0.000 0.661 191 A CB -0.633 18.359 19.000 -0.014 0.000 0.801 191 A HN 0.977 nan 8.150 nan 0.000 0.452 192 A N -0.838 121.902 122.820 -0.133 0.000 2.021 192 A HA 0.283 4.603 4.320 -0.001 0.000 0.216 192 A C 1.863 179.353 177.584 -0.157 0.000 1.163 192 A CA 0.917 52.874 52.037 -0.133 0.000 0.676 192 A CB -0.223 18.680 19.000 -0.162 0.000 0.818 192 A HN 0.424 nan 8.150 nan 0.000 0.453 193 L N -1.118 119.981 121.223 -0.207 0.000 2.590 193 L HA 0.194 4.533 4.340 -0.001 0.000 0.227 193 L C 0.775 177.575 176.870 -0.116 0.000 1.099 193 L CA 0.246 54.965 54.840 -0.202 0.000 0.872 193 L CB 0.474 42.347 42.059 -0.310 0.000 1.088 193 L HN 0.320 nan 8.230 nan 0.000 0.479 194 S N -0.446 115.198 115.700 -0.094 0.000 2.541 194 S HA 0.217 4.687 4.470 -0.001 0.000 0.280 194 S C -0.044 174.528 174.600 -0.047 0.000 1.112 194 S CA -0.713 57.449 58.200 -0.063 0.000 0.925 194 S CB 1.479 64.644 63.200 -0.059 0.000 1.067 194 S HN 0.298 nan 8.310 nan 0.000 0.479 195 D N 3.870 124.247 120.400 -0.038 0.000 2.340 195 D HA 0.054 4.694 4.640 -0.001 0.000 0.220 195 D C 1.365 177.648 176.300 -0.027 0.000 1.039 195 D CA 0.206 54.189 54.000 -0.028 0.000 0.866 195 D CB -0.239 40.546 40.800 -0.025 0.000 0.913 195 D HN 0.569 nan 8.370 nan 0.000 0.523 196 I N 0.196 120.745 120.570 -0.035 0.000 2.163 196 I HA -0.033 4.137 4.170 -0.001 0.000 0.240 196 I C -1.154 174.948 176.117 -0.024 0.000 1.081 196 I CA 0.159 61.437 61.300 -0.038 0.000 1.353 196 I CB -1.417 36.548 38.000 -0.057 0.000 1.054 196 I HN -0.046 nan 8.210 nan 0.000 0.407 197 P HA -0.064 nan 4.420 nan 0.000 0.267 197 P C 0.072 177.384 177.300 0.021 0.000 1.200 197 P CA 0.595 63.700 63.100 0.009 0.000 0.772 197 P CB 0.623 32.342 31.700 0.032 0.000 0.855 198 K N 1.304 121.724 120.400 0.034 0.000 2.360 198 K HA 0.490 4.809 4.320 -0.001 0.000 0.196 198 K C -0.274 176.369 176.600 0.073 0.000 1.049 198 K CA 0.085 56.394 56.287 0.037 0.000 1.049 198 K CB 0.547 33.060 32.500 0.021 0.000 0.881 198 K HN 0.505 nan 8.250 nan 0.000 0.542 199 A N -0.305 122.605 122.820 0.150 0.000 2.594 199 A HA 0.772 5.091 4.320 -0.001 0.000 0.296 199 A C -1.722 176.111 177.584 0.416 0.000 1.061 199 A CA -0.435 51.770 52.037 0.280 0.000 0.689 199 A CB 1.333 20.504 19.000 0.284 0.000 1.280 199 A HN 0.147 nan 8.150 nan 0.000 0.406 200 A N 0.744 123.814 122.820 0.416 0.000 2.398 200 A HA 0.723 5.042 4.320 -0.001 0.000 0.301 200 A C -1.286 176.333 177.584 0.059 0.000 1.041 200 A CA -0.473 51.725 52.037 0.269 0.000 0.711 200 A CB 1.516 20.604 19.000 0.146 0.000 1.240 200 A HN 1.608 nan 8.150 nan 0.000 0.420 201 V N 1.750 121.673 119.914 0.015 0.000 2.376 201 V HA 0.695 4.815 4.120 -0.001 0.000 0.287 201 V C 0.223 176.321 176.094 0.007 0.000 1.015 201 V CA -0.198 61.987 62.300 -0.190 0.000 0.834 201 V CB 1.318 32.879 31.823 -0.438 0.000 1.001 201 V HN 1.291 nan 8.190 nan 0.000 0.428 202 A N 3.597 126.414 122.820 -0.006 0.000 2.291 202 A HA 0.603 4.922 4.320 -0.001 0.000 0.311 202 A C -0.338 177.161 177.584 -0.141 0.000 1.224 202 A CA -0.609 51.410 52.037 -0.031 0.000 0.821 202 A CB 0.430 19.411 19.000 -0.033 0.000 1.172 202 A HN 0.734 nan 8.150 nan 0.000 0.494 203 D N 2.181 122.415 120.400 -0.276 0.000 2.382 203 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 203 D C -0.174 175.589 176.300 -0.894 0.000 1.120 203 D CA 0.462 54.007 54.000 -0.760 0.000 0.890 203 D CB 0.436 40.607 40.800 -1.049 0.000 1.201 203 D HN 0.609 nan 8.370 nan 0.000 0.433 204 Y N -0.882 119.341 120.300 -0.129 0.000 3.075 204 Y HA -0.171 4.378 4.550 -0.000 0.000 0.240 204 Y C -2.123 173.832 175.900 0.092 0.000 1.018 204 Y CA -1.349 56.743 58.100 -0.013 0.000 0.781 204 Y CB -1.934 36.540 38.460 0.024 0.000 1.070 204 Y HN 0.097 nan 8.280 nan 0.000 0.373 205 P HA -0.034 nan 4.420 nan 0.000 0.268 205 P C -0.279 177.189 177.300 0.280 0.000 1.204 205 P CA 0.191 63.379 63.100 0.147 0.000 0.768 205 P CB 0.771 32.506 31.700 0.058 0.000 0.842 206 Y N 4.674 125.046 120.300 0.120 0.000 2.316 206 Y HA 0.269 4.818 4.550 -0.001 0.000 0.324 206 Y C 1.209 177.119 175.900 0.017 0.000 1.267 206 Y CA -0.467 57.671 58.100 0.063 0.000 1.311 206 Y CB 0.435 38.910 38.460 0.026 0.000 1.267 206 Y HN 0.314 nan 8.280 nan 0.000 0.516 207 L N 2.812 123.582 121.223 -0.756 0.000 3.487 207 L HA -0.208 4.132 4.340 -0.001 0.000 0.450 207 L C -0.435 176.120 176.870 -0.525 0.000 1.290 207 L CA 0.762 55.236 54.840 -0.610 0.000 0.874 207 L CB -1.996 39.920 42.059 -0.239 0.000 1.804 207 L HN 0.521 nan 8.230 nan 0.000 0.831 208 S N 0.370 115.790 115.700 -0.467 0.000 2.538 208 S HA 0.656 5.126 4.470 -0.001 0.000 0.288 208 S C 0.413 174.784 174.600 -0.381 0.000 1.108 208 S CA -0.007 58.002 58.200 -0.319 0.000 0.971 208 S CB 1.734 64.898 63.200 -0.061 0.000 1.041 208 S HN 0.494 nan 8.310 nan 0.000 0.483 209 N N 2.723 121.267 118.700 -0.260 0.000 2.696 209 N HA -0.169 4.570 4.740 -0.001 0.000 0.256 209 N C 0.076 175.492 175.510 -0.158 0.000 1.031 209 N CA 0.712 53.689 53.050 -0.122 0.000 0.730 209 N CB -1.735 36.760 38.487 0.013 0.000 0.894 209 N HN 0.596 nan 8.380 nan 0.000 0.544 210 F N 0.396 120.322 119.950 -0.041 0.000 2.154 210 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 210 F C 2.160 177.925 175.800 -0.059 0.000 1.087 210 F CA 1.838 59.793 58.000 -0.075 0.000 1.274 210 F CB -0.196 38.817 39.000 0.022 0.000 1.009 210 F HN 0.407 nan 8.300 nan 0.000 0.485 211 E N -0.416 119.884 120.200 0.167 0.000 2.085 211 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 211 E C 2.245 178.887 176.600 0.070 0.000 0.994 211 E CA 1.412 57.881 56.400 0.114 0.000 0.801 211 E CB -0.178 29.574 29.700 0.087 0.000 0.743 211 E HN 0.241 nan 8.360 nan 0.000 0.453 212 R N 0.826 121.352 120.500 0.044 0.000 2.080 212 R HA 0.021 4.361 4.340 -0.001 0.000 0.222 212 R C 2.086 178.356 176.300 -0.051 0.000 1.107 212 R CA 1.330 57.444 56.100 0.025 0.000 0.980 212 R CB -0.410 29.939 30.300 0.082 0.000 0.879 212 R HN 0.097 nan 8.270 nan 0.000 0.439 213 A N 1.818 124.526 122.820 -0.186 0.000 1.917 213 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 213 A C 2.183 179.637 177.584 -0.216 0.000 1.182 213 A CA 1.904 53.680 52.037 -0.435 0.000 0.633 213 A CB -0.982 17.247 19.000 -1.284 0.000 0.819 213 A HN 0.610 nan 8.150 nan 0.000 0.448 214 I N -3.933 116.597 120.570 -0.066 0.000 2.830 214 I HA -0.056 4.114 4.170 -0.001 0.000 0.263 214 I C 0.747 176.916 176.117 0.086 0.000 1.230 214 I CA 1.769 63.115 61.300 0.077 0.000 1.480 214 I CB -0.278 37.819 38.000 0.162 0.000 1.095 214 I HN -0.013 nan 8.210 nan 0.000 0.455 215 D N 0.563 120.997 120.400 0.058 0.000 2.367 215 D HA 0.128 4.768 4.640 -0.001 0.000 0.207 215 D C 1.965 178.303 176.300 0.063 0.000 1.034 215 D CA 0.584 54.622 54.000 0.063 0.000 0.861 215 D CB 0.992 41.823 40.800 0.051 0.000 0.943 215 D HN 0.322 nan 8.370 nan 0.000 0.515 216 V N 0.114 120.066 119.914 0.063 0.000 3.484 216 V HA 0.311 4.430 4.120 -0.001 0.000 0.252 216 V C 0.966 177.170 176.094 0.183 0.000 1.282 216 V CA 0.055 62.423 62.300 0.113 0.000 1.104 216 V CB 0.351 32.215 31.823 0.068 0.000 0.868 216 V HN 0.088 nan 8.190 nan 0.000 0.457 217 A N 0.355 123.264 122.820 0.148 0.000 2.498 217 A HA 0.388 4.708 4.320 -0.001 0.000 0.239 217 A C 0.595 178.240 177.584 0.102 0.000 1.068 217 A CA 0.492 52.635 52.037 0.177 0.000 0.766 217 A CB 0.119 19.278 19.000 0.266 0.000 1.003 217 A HN 0.435 nan 8.150 nan 0.000 0.497 218 L N 0.636 121.867 121.223 0.014 0.000 2.858 218 L HA 0.277 4.616 4.340 -0.001 0.000 0.251 218 L C 0.386 177.236 176.870 -0.032 0.000 1.149 218 L CA 0.285 55.104 54.840 -0.036 0.000 0.955 218 L CB -0.054 41.916 42.059 -0.149 0.000 1.289 218 L HN 0.759 nan 8.230 nan 0.000 0.542 219 E N -0.348 119.845 120.200 -0.011 0.000 2.429 219 E HA 0.331 4.680 4.350 -0.001 0.000 0.276 219 E C -0.992 175.615 176.600 0.011 0.000 0.953 219 E CA -0.913 55.476 56.400 -0.018 0.000 0.787 219 E CB 1.697 31.356 29.700 -0.068 0.000 1.307 219 E HN -0.091 nan 8.360 nan 0.000 0.458 220 Q N 1.366 121.164 119.800 -0.002 0.000 2.332 220 Q HA 0.215 4.554 4.340 -0.001 0.000 0.263 220 Q C -1.940 173.981 176.000 -0.131 0.000 0.979 220 Q CA -1.172 54.623 55.803 -0.012 0.000 0.885 220 Q CB 0.709 29.460 28.738 0.023 0.000 1.218 220 Q HN 0.318 nan 8.270 nan 0.000 0.405 221 P HA 0.116 nan 4.420 nan 0.000 0.444 221 P C -0.044 177.267 177.300 0.019 0.000 1.263 221 P CA -0.040 62.969 63.100 -0.151 0.000 1.798 221 P CB 0.302 31.658 31.700 -0.573 0.000 1.666 222 Y N 0.987 121.404 120.300 0.196 0.000 2.224 222 Y HA -0.073 4.477 4.550 -0.001 0.000 0.289 222 Y C 2.119 178.104 175.900 0.142 0.000 1.146 222 Y CA 1.363 59.604 58.100 0.236 0.000 1.182 222 Y CB -1.134 37.466 38.460 0.234 0.000 0.983 222 Y HN -0.115 nan 8.280 nan 0.000 0.524 223 L N -0.135 121.242 121.223 0.257 0.000 2.549 223 L HA -0.193 4.146 4.340 -0.001 0.000 0.230 223 L C 1.865 178.806 176.870 0.118 0.000 1.162 223 L CA 1.007 55.946 54.840 0.164 0.000 0.834 223 L CB -0.522 41.612 42.059 0.125 0.000 0.947 223 L HN 0.327 nan 8.230 nan 0.000 0.452 224 E N 0.513 120.783 120.200 0.116 0.000 2.204 224 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 224 E C 2.236 178.863 176.600 0.045 0.000 0.989 224 E CA 0.953 57.407 56.400 0.091 0.000 0.824 224 E CB -0.026 29.735 29.700 0.103 0.000 0.756 224 E HN 0.555 nan 8.360 nan 0.000 0.477 225 I N 1.614 122.191 120.570 0.013 0.000 2.142 225 I HA -0.290 3.879 4.170 -0.001 0.000 0.240 225 I C 1.750 177.669 176.117 -0.330 0.000 1.078 225 I CA 1.137 62.317 61.300 -0.199 0.000 1.343 225 I CB -0.351 37.585 38.000 -0.107 0.000 1.046 225 I HN 0.059 nan 8.210 nan 0.000 0.405 226 N N 0.656 119.327 118.700 -0.047 0.000 2.104 226 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 226 N C 1.910 177.462 175.510 0.069 0.000 1.024 226 N CA 1.658 54.757 53.050 0.082 0.000 0.853 226 N CB -0.470 38.095 38.487 0.130 0.000 1.008 226 N HN 0.182 nan 8.380 nan 0.000 0.424 227 S N 0.085 115.820 115.700 0.058 0.000 2.382 227 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 227 S C 1.606 176.257 174.600 0.086 0.000 1.027 227 S CA 0.682 58.926 58.200 0.075 0.000 0.991 227 S CB -0.430 62.819 63.200 0.081 0.000 0.823 227 S HN 0.401 nan 8.310 nan 0.000 0.469 228 F N 1.735 121.622 119.950 -0.104 0.000 2.171 228 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 228 F C 1.553 177.361 175.800 0.014 0.000 1.090 228 F CA 1.154 59.099 58.000 -0.092 0.000 1.293 228 F CB -0.342 38.543 39.000 -0.193 0.000 1.013 228 F HN 0.107 nan 8.300 nan 0.000 0.486 229 F N 0.753 120.722 119.950 0.031 0.000 2.234 229 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 229 F C 2.431 178.171 175.800 -0.101 0.000 1.087 229 F CA 0.948 58.898 58.000 -0.083 0.000 1.340 229 F CB -1.271 37.750 39.000 0.034 0.000 1.031 229 F HN -0.083 nan 8.300 nan 0.000 0.500 230 R N 0.015 120.581 120.500 0.111 0.000 2.092 230 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 230 R C 2.061 178.354 176.300 -0.013 0.000 1.119 230 R CA 1.194 57.323 56.100 0.049 0.000 0.970 230 R CB -0.244 30.086 30.300 0.049 0.000 0.864 230 R HN 0.208 nan 8.270 nan 0.000 0.440 231 R N -0.288 120.176 120.500 -0.061 0.000 2.276 231 R HA 0.073 4.413 4.340 -0.001 0.000 0.196 231 R C -0.255 175.942 176.300 -0.173 0.000 0.961 231 R CA 0.493 56.535 56.100 -0.096 0.000 1.024 231 R CB 0.279 30.539 30.300 -0.068 0.000 0.940 231 R HN 0.145 nan 8.270 nan 0.000 0.480 232 N N -0.808 117.729 118.700 -0.272 0.000 2.707 232 N HA 0.141 4.881 4.740 -0.001 0.000 0.249 232 N C -0.170 175.230 175.510 -0.184 0.000 1.299 232 N CA -0.225 52.642 53.050 -0.306 0.000 0.769 232 N CB 1.866 39.944 38.487 -0.681 0.000 1.236 232 N HN 0.048 nan 8.380 nan 0.000 0.524 233 G N -0.080 108.659 108.800 -0.102 0.000 3.026 233 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.208 233 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.208 233 G C 0.490 175.346 174.900 -0.075 0.000 1.169 233 G CA -0.198 44.861 45.100 -0.068 0.000 0.788 233 G HN 0.466 nan 8.290 nan 0.000 0.533 234 S N 0.378 116.032 115.700 -0.077 0.000 2.562 234 S HA 0.268 4.738 4.470 -0.001 0.000 0.281 234 S C -1.303 173.244 174.600 -0.089 0.000 1.333 234 S CA -0.925 57.234 58.200 -0.067 0.000 1.052 234 S CB 2.019 65.188 63.200 -0.051 0.000 0.884 234 S HN -0.065 nan 8.310 nan 0.000 0.506 235 P HA -0.104 nan 4.420 nan 0.000 0.215 235 P C 1.048 178.289 177.300 -0.099 0.000 1.153 235 P CA 1.228 64.266 63.100 -0.104 0.000 0.853 235 P CB 0.015 31.670 31.700 -0.074 0.000 0.788 236 E N -1.138 119.023 120.200 -0.064 0.000 2.118 236 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 236 E C 1.986 178.565 176.600 -0.035 0.000 0.992 236 E CA 1.540 57.913 56.400 -0.044 0.000 0.804 236 E CB -1.564 28.120 29.700 -0.027 0.000 0.741 236 E HN 0.226 nan 8.360 nan 0.000 0.458 237 T N 0.467 115.000 114.554 -0.034 0.000 2.788 237 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 237 T C 1.790 176.518 174.700 0.047 0.000 1.044 237 T CA 1.470 63.585 62.100 0.026 0.000 1.139 237 T CB -0.166 68.711 68.868 0.015 0.000 0.867 237 T HN 0.295 nan 8.240 nan 0.000 0.454 238 E N 0.439 120.539 120.200 -0.167 0.000 2.072 238 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 238 E C 2.204 178.692 176.600 -0.187 0.000 0.985 238 E CA 0.954 57.065 56.400 -0.483 0.000 0.801 238 E CB -0.071 29.139 29.700 -0.816 0.000 0.750 238 E HN 0.237 nan 8.360 nan 0.000 0.452 239 V N 1.090 120.933 119.914 -0.119 0.000 2.287 239 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 239 V C 2.571 178.664 176.094 -0.002 0.000 1.053 239 V CA 2.186 64.453 62.300 -0.055 0.000 1.027 239 V CB -0.692 31.102 31.823 -0.047 0.000 0.646 239 V HN 0.335 nan 8.190 nan 0.000 0.447 240 Q N 0.692 120.503 119.800 0.018 0.000 2.084 240 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 240 Q C 2.090 178.126 176.000 0.059 0.000 0.978 240 Q CA 2.329 58.156 55.803 0.039 0.000 0.844 240 Q CB -0.637 28.124 28.738 0.038 0.000 0.898 240 Q HN 0.580 nan 8.270 nan 0.000 0.426 241 A N -0.010 122.886 122.820 0.127 0.000 1.902 241 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 241 A C 1.970 179.591 177.584 0.061 0.000 1.181 241 A CA 1.786 53.904 52.037 0.133 0.000 0.623 241 A CB -0.503 18.756 19.000 0.430 0.000 0.818 241 A HN 0.442 nan 8.150 nan 0.000 0.443 242 M N -0.293 119.370 119.600 0.106 0.000 2.175 242 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 242 M C 2.031 178.338 176.300 0.010 0.000 1.063 242 M CA 1.823 57.155 55.300 0.055 0.000 1.119 242 M CB -1.200 31.443 32.600 0.072 0.000 1.377 242 M HN 0.580 nan 8.290 nan 0.000 0.415 243 K N 0.057 120.469 120.400 0.019 0.000 2.026 243 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 243 K C 2.129 178.786 176.600 0.094 0.000 1.048 243 K CA 2.068 58.369 56.287 0.023 0.000 0.929 243 K CB -0.186 32.341 32.500 0.046 0.000 0.713 243 K HN 0.365 nan 8.250 nan 0.000 0.439 244 T N 0.355 114.961 114.554 0.085 0.000 2.788 244 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 244 T C 1.956 176.745 174.700 0.149 0.000 1.044 244 T CA 1.296 63.480 62.100 0.140 0.000 1.139 244 T CB -0.254 68.603 68.868 -0.017 0.000 0.867 244 T HN 0.269 nan 8.240 nan 0.000 0.454 245 L N 1.878 123.034 121.223 -0.112 0.000 2.127 245 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 245 L C 3.151 180.129 176.870 0.180 0.000 1.089 245 L CA 1.598 56.317 54.840 -0.202 0.000 0.757 245 L CB -0.754 40.880 42.059 -0.709 0.000 0.899 245 L HN 0.522 nan 8.230 nan 0.000 0.434 246 S N -1.032 114.740 115.700 0.119 0.000 2.442 246 S HA -0.217 4.253 4.470 -0.001 0.000 0.236 246 S C 1.776 176.460 174.600 0.139 0.000 1.007 246 S CA 0.907 59.163 58.200 0.093 0.000 0.965 246 S CB -0.686 62.458 63.200 -0.093 0.000 0.773 246 S HN 0.455 nan 8.310 nan 0.000 0.504 247 Y N 0.329 120.697 120.300 0.115 0.000 2.509 247 Y HA 0.235 4.785 4.550 -0.001 0.000 0.293 247 Y C 1.306 177.236 175.900 0.050 0.000 1.133 247 Y CA 0.502 58.592 58.100 -0.018 0.000 1.283 247 Y CB -0.299 37.639 38.460 -0.870 0.000 1.001 247 Y HN 0.332 nan 8.280 nan 0.000 0.555 248 F N -1.511 118.842 119.950 0.671 0.000 2.704 248 F HA 0.121 4.647 4.527 -0.001 0.000 0.304 248 F C 0.693 176.881 175.800 0.647 0.000 1.094 248 F CA -0.585 57.834 58.000 0.699 0.000 1.275 248 F CB 0.206 39.472 39.000 0.444 0.000 1.073 248 F HN -0.220 nan 8.300 nan 0.000 0.586 249 D N 2.711 123.523 120.400 0.686 0.000 2.412 249 D HA -0.034 4.605 4.640 -0.001 0.000 0.257 249 D C 1.584 178.012 176.300 0.214 0.000 1.217 249 D CA 0.259 54.507 54.000 0.413 0.000 0.897 249 D CB 0.702 41.698 40.800 0.327 0.000 1.132 249 D HN 0.460 nan 8.370 nan 0.000 0.493 250 I N 2.253 122.881 120.570 0.096 0.000 2.700 250 I HA -0.229 3.941 4.170 -0.001 0.000 0.261 250 I C 2.044 178.143 176.117 -0.031 0.000 1.219 250 I CA 0.774 62.091 61.300 0.028 0.000 1.463 250 I CB -0.402 37.584 38.000 -0.023 0.000 1.092 250 I HN 0.399 nan 8.210 nan 0.000 0.452 251 M N 0.570 120.121 119.600 -0.081 0.000 2.394 251 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 251 M C 1.165 177.262 176.300 -0.338 0.000 1.073 251 M CA 1.531 56.716 55.300 -0.191 0.000 1.111 251 M CB -0.568 31.897 32.600 -0.225 0.000 1.401 251 M HN 0.128 nan 8.290 nan 0.000 0.448 252 N N 1.277 119.837 118.700 -0.232 0.000 2.376 252 N HA 0.108 4.848 4.740 -0.001 0.000 0.177 252 N C 1.708 177.094 175.510 -0.208 0.000 1.024 252 N CA 1.067 53.907 53.050 -0.349 0.000 0.893 252 N CB -0.084 38.126 38.487 -0.462 0.000 0.980 252 N HN 0.438 nan 8.380 nan 0.000 0.439 253 L N 0.364 121.598 121.223 0.019 0.000 2.375 253 L HA 0.185 4.525 4.340 -0.001 0.000 0.215 253 L C 2.222 179.086 176.870 -0.011 0.000 1.108 253 L CA 0.115 55.004 54.840 0.081 0.000 0.830 253 L CB -0.223 41.852 42.059 0.027 0.000 0.959 253 L HN 0.019 nan 8.230 nan 0.000 0.457 254 A N 1.113 123.912 122.820 -0.035 0.000 1.948 254 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 254 A C 1.828 179.404 177.584 -0.013 0.000 1.177 254 A CA 2.113 54.136 52.037 -0.023 0.000 0.636 254 A CB -0.618 18.385 19.000 0.004 0.000 0.815 254 A HN 0.609 nan 8.150 nan 0.000 0.449 255 D N -0.815 119.582 120.400 -0.005 0.000 2.378 255 D HA -0.092 4.547 4.640 -0.001 0.000 0.227 255 D C 1.528 177.827 176.300 -0.002 0.000 1.012 255 D CA 0.547 54.547 54.000 -0.000 0.000 0.905 255 D CB -0.442 40.365 40.800 0.012 0.000 0.895 255 D HN 0.543 nan 8.370 nan 0.000 0.532 256 R N -0.126 120.373 120.500 -0.003 0.000 2.254 256 R HA 0.172 4.511 4.340 -0.001 0.000 0.195 256 R C 0.351 176.641 176.300 -0.018 0.000 0.957 256 R CA -0.095 56.003 56.100 -0.004 0.000 1.024 256 R CB 0.546 30.844 30.300 -0.002 0.000 0.952 256 R HN 0.047 nan 8.270 nan 0.000 0.484 257 V N 2.702 122.602 119.914 -0.024 0.000 2.540 257 V HA -0.041 4.079 4.120 -0.001 0.000 0.297 257 V C 0.850 176.938 176.094 -0.010 0.000 1.024 257 V CA 0.768 63.056 62.300 -0.020 0.000 1.105 257 V CB 1.034 32.845 31.823 -0.019 0.000 0.938 257 V HN 0.154 nan 8.190 nan 0.000 0.482 258 K N 3.009 123.407 120.400 -0.003 0.000 2.402 258 K HA 0.229 4.548 4.320 -0.001 0.000 0.204 258 K C 0.042 176.649 176.600 0.012 0.000 1.056 258 K CA 0.215 56.503 56.287 0.001 0.000 1.069 258 K CB 0.763 33.262 32.500 -0.002 0.000 0.888 258 K HN 0.652 nan 8.250 nan 0.000 0.546 259 V N -0.999 118.931 119.914 0.026 0.000 3.093 259 V HA 0.634 4.754 4.120 -0.001 0.000 0.320 259 V C -2.751 173.391 176.094 0.080 0.000 1.093 259 V CA -2.939 59.388 62.300 0.046 0.000 1.016 259 V CB 1.541 33.396 31.823 0.054 0.000 1.096 259 V HN -0.194 nan 8.190 nan 0.000 0.452 260 P HA 0.318 nan 4.420 nan 0.000 0.268 260 P C -0.870 176.622 177.300 0.320 0.000 1.205 260 P CA 0.145 63.366 63.100 0.202 0.000 0.771 260 P CB 0.723 32.528 31.700 0.176 0.000 0.858 261 V N 4.284 124.336 119.914 0.230 0.000 2.656 261 V HA 0.433 4.552 4.120 -0.001 0.000 0.307 261 V C -0.417 175.623 176.094 -0.089 0.000 1.051 261 V CA -0.656 61.697 62.300 0.088 0.000 0.893 261 V CB 1.974 33.830 31.823 0.056 0.000 0.999 261 V HN 0.324 nan 8.190 nan 0.000 0.426 262 L N 5.417 126.383 121.223 -0.427 0.000 2.356 262 L HA 0.793 5.133 4.340 -0.001 0.000 0.277 262 L C -0.666 176.116 176.870 -0.147 0.000 0.996 262 L CA -0.088 54.452 54.840 -0.500 0.000 0.822 262 L CB 1.407 42.731 42.059 -1.225 0.000 1.256 262 L HN 0.820 nan 8.230 nan 0.000 0.413 263 M N 3.600 123.181 119.600 -0.032 0.000 2.619 263 M HA 0.749 5.229 4.480 -0.001 0.000 0.297 263 M C -1.053 175.061 176.300 -0.311 0.000 1.229 263 M CA -0.319 54.921 55.300 -0.100 0.000 0.860 263 M CB 2.385 34.922 32.600 -0.106 0.000 1.741 263 M HN 0.759 nan 8.290 nan 0.000 0.462 264 S N 2.603 117.932 115.700 -0.618 0.000 2.599 264 S HA 0.901 5.370 4.470 -0.001 0.000 0.294 264 S C -1.143 173.266 174.600 -0.318 0.000 1.094 264 S CA -0.751 57.003 58.200 -0.743 0.000 0.931 264 S CB 2.177 64.462 63.200 -1.525 0.000 1.093 264 S HN 0.741 nan 8.310 nan 0.000 0.488 265 I N 0.616 121.105 120.570 -0.136 0.000 2.680 265 I HA 0.672 4.841 4.170 -0.001 0.000 0.291 265 I C -0.291 175.915 176.117 0.148 0.000 1.244 265 I CA -0.092 61.233 61.300 0.040 0.000 1.042 265 I CB 1.719 39.706 38.000 -0.022 0.000 1.277 265 I HN 1.029 nan 8.210 nan 0.000 0.423 266 G N 6.636 115.553 108.800 0.195 0.000 2.343 266 G HA2 0.479 4.438 3.960 -0.001 0.000 0.319 266 G HA3 0.479 4.438 3.960 -0.001 0.000 0.319 266 G C 0.486 175.499 174.900 0.189 0.000 1.126 266 G CA -0.544 44.694 45.100 0.231 0.000 0.889 266 G HN 0.745 nan 8.290 nan 0.000 0.457 267 L N 2.394 123.706 121.223 0.149 0.000 2.456 267 L HA 0.028 4.368 4.340 -0.001 0.000 0.224 267 L C 1.988 178.962 176.870 0.172 0.000 1.148 267 L CA 0.845 55.749 54.840 0.107 0.000 0.825 267 L CB -0.208 41.858 42.059 0.012 0.000 0.937 267 L HN 0.758 nan 8.230 nan 0.000 0.450 268 I N -4.370 116.317 120.570 0.196 0.000 3.914 268 I HA 0.222 4.391 4.170 -0.001 0.000 0.333 268 I C 0.193 176.449 176.117 0.233 0.000 1.449 268 I CA -0.432 61.018 61.300 0.250 0.000 1.135 268 I CB -0.049 38.031 38.000 0.134 0.000 1.073 268 I HN -0.103 nan 8.210 nan 0.000 0.401 269 D N 2.959 123.524 120.400 0.275 0.000 2.338 269 D HA 0.081 4.721 4.640 -0.001 0.000 0.255 269 D C 0.448 176.875 176.300 0.212 0.000 1.237 269 D CA 0.204 54.322 54.000 0.197 0.000 0.883 269 D CB 1.161 42.084 40.800 0.206 0.000 1.087 269 D HN 0.332 nan 8.370 nan 0.000 0.485 270 K N 2.334 122.693 120.400 -0.068 0.000 2.374 270 K HA 0.098 4.418 4.320 -0.001 0.000 0.196 270 K C 1.355 177.913 176.600 -0.070 0.000 1.023 270 K CA -0.120 56.014 56.287 -0.254 0.000 1.103 270 K CB 0.981 33.163 32.500 -0.530 0.000 0.848 270 K HN 0.230 nan 8.250 nan 0.000 0.528 271 V N 0.528 120.393 119.914 -0.082 0.000 2.403 271 V HA -0.060 4.059 4.120 -0.001 0.000 0.239 271 V C 1.016 177.148 176.094 0.064 0.000 1.041 271 V CA 1.154 63.338 62.300 -0.193 0.000 1.051 271 V CB 0.459 31.812 31.823 -0.782 0.000 0.704 271 V HN 0.297 nan 8.190 nan 0.000 0.472 272 T N -0.487 114.164 114.554 0.162 0.000 3.154 272 T HA 0.462 4.811 4.350 -0.001 0.000 0.381 272 T C -2.821 172.101 174.700 0.370 0.000 1.368 272 T CA -2.070 60.284 62.100 0.423 0.000 1.155 272 T CB 0.928 70.104 68.868 0.513 0.000 1.120 272 T HN 0.082 nan 8.240 nan 0.000 0.570 273 P HA 0.132 nan 4.420 nan 0.000 0.266 273 P C -1.771 175.663 177.300 0.223 0.000 1.195 273 P CA -1.160 62.144 63.100 0.340 0.000 0.768 273 P CB 0.271 32.142 31.700 0.285 0.000 0.838 274 P HA -0.276 nan 4.420 nan 0.000 0.216 274 P C 1.563 179.002 177.300 0.231 0.000 1.154 274 P CA 2.117 65.341 63.100 0.208 0.000 0.865 274 P CB -0.366 31.393 31.700 0.099 0.000 0.789 275 S N -0.887 114.809 115.700 -0.008 0.000 2.374 275 S HA -0.236 4.233 4.470 -0.001 0.000 0.227 275 S C 2.027 176.752 174.600 0.208 0.000 1.037 275 S CA 2.310 60.449 58.200 -0.103 0.000 1.024 275 S CB -2.301 60.579 63.200 -0.533 0.000 0.861 275 S HN 0.349 nan 8.310 nan 0.000 0.456 276 T N -0.020 114.634 114.554 0.167 0.000 2.833 276 T HA 0.022 4.372 4.350 -0.001 0.000 0.269 276 T C 1.763 176.597 174.700 0.223 0.000 1.054 276 T CA 1.160 63.374 62.100 0.189 0.000 1.135 276 T CB -0.882 68.043 68.868 0.095 0.000 0.869 276 T HN 0.262 nan 8.240 nan 0.000 0.466 277 V N 0.130 120.189 119.914 0.242 0.000 2.407 277 V HA 0.075 4.194 4.120 -0.001 0.000 0.245 277 V C 2.325 178.525 176.094 0.178 0.000 1.041 277 V CA 1.162 63.568 62.300 0.177 0.000 1.040 277 V CB -0.866 31.040 31.823 0.137 0.000 0.671 277 V HN 0.365 nan 8.190 nan 0.000 0.455 278 F N 0.976 121.018 119.950 0.153 0.000 2.171 278 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 278 F C 2.419 178.365 175.800 0.242 0.000 1.090 278 F CA 1.420 59.536 58.000 0.194 0.000 1.293 278 F CB -0.761 38.343 39.000 0.174 0.000 1.013 278 F HN 0.099 nan 8.300 nan 0.000 0.486 279 A N -0.011 123.068 122.820 0.431 0.000 1.883 279 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 279 A C 2.431 180.162 177.584 0.244 0.000 1.186 279 A CA 1.960 54.155 52.037 0.264 0.000 0.624 279 A CB -1.343 17.791 19.000 0.223 0.000 0.822 279 A HN 0.319 nan 8.150 nan 0.000 0.444 280 A N -1.615 121.319 122.820 0.190 0.000 1.877 280 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 280 A C 2.170 179.840 177.584 0.143 0.000 1.186 280 A CA 1.690 53.807 52.037 0.134 0.000 0.620 280 A CB -0.900 18.151 19.000 0.084 0.000 0.822 280 A HN 0.734 nan 8.150 nan 0.000 0.443 281 Y N 1.268 121.576 120.300 0.014 0.000 2.165 281 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 281 Y C 1.921 177.815 175.900 -0.010 0.000 1.155 281 Y CA 2.209 60.288 58.100 -0.036 0.000 1.164 281 Y CB -0.606 37.770 38.460 -0.140 0.000 0.978 281 Y HN 0.451 nan 8.280 nan 0.000 0.513 282 N N -1.390 117.335 118.700 0.042 0.000 2.550 282 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 282 N C 1.011 176.367 175.510 -0.256 0.000 1.110 282 N CA 0.354 53.333 53.050 -0.119 0.000 0.912 282 N CB -0.085 38.390 38.487 -0.020 0.000 0.968 282 N HN 0.445 nan 8.380 nan 0.000 0.448 283 H N -0.091 118.913 119.070 -0.110 0.000 2.575 283 H HA 0.173 4.729 4.556 -0.001 0.000 0.267 283 H C 0.285 175.538 175.328 -0.125 0.000 0.966 283 H CA 0.052 56.035 56.048 -0.108 0.000 1.165 283 H CB 0.582 30.290 29.762 -0.090 0.000 1.433 283 H HN 0.120 nan 8.280 nan 0.000 0.544 284 L N 1.727 122.894 121.223 -0.093 0.000 2.426 284 L HA 0.070 4.410 4.340 -0.001 0.000 0.271 284 L C 0.380 177.164 176.870 -0.143 0.000 1.169 284 L CA 0.524 55.291 54.840 -0.122 0.000 0.836 284 L CB 0.721 42.669 42.059 -0.186 0.000 1.112 284 L HN 0.063 nan 8.230 nan 0.000 0.465 285 E N 2.113 122.259 120.200 -0.089 0.000 3.374 285 E HA 0.292 4.642 4.350 -0.001 0.000 0.223 285 E C -0.756 175.811 176.600 -0.055 0.000 1.210 285 E CA -0.145 56.209 56.400 -0.077 0.000 0.987 285 E CB 1.500 31.170 29.700 -0.051 0.000 1.322 285 E HN 0.576 nan 8.360 nan 0.000 0.404 286 T N -0.402 114.115 114.554 -0.063 0.000 2.693 286 T HA 0.152 4.501 4.350 -0.001 0.000 0.304 286 T C -1.326 173.362 174.700 -0.020 0.000 1.471 286 T CA -0.836 61.246 62.100 -0.029 0.000 0.993 286 T CB 1.164 70.022 68.868 -0.015 0.000 1.554 286 T HN 0.003 nan 8.240 nan 0.000 0.496 287 K N 2.775 123.184 120.400 0.015 0.000 2.436 287 K HA 0.230 4.550 4.320 -0.001 0.000 0.282 287 K C 0.005 176.646 176.600 0.068 0.000 1.044 287 K CA 0.318 56.630 56.287 0.042 0.000 1.028 287 K CB 0.171 32.707 32.500 0.060 0.000 0.919 287 K HN 0.591 nan 8.250 nan 0.000 0.474 288 K N 1.258 121.697 120.400 0.065 0.000 2.536 288 K HA 0.451 4.770 4.320 -0.001 0.000 0.269 288 K C -1.336 175.382 176.600 0.197 0.000 0.965 288 K CA -1.011 55.342 56.287 0.109 0.000 0.860 288 K CB 2.393 34.882 32.500 -0.019 0.000 1.423 288 K HN 0.458 nan 8.250 nan 0.000 0.438 289 E N 1.691 122.040 120.200 0.247 0.000 2.335 289 E HA 0.327 4.676 4.350 -0.001 0.000 0.280 289 E C -2.113 174.477 176.600 -0.018 0.000 0.918 289 E CA -0.926 55.563 56.400 0.148 0.000 0.765 289 E CB 1.948 31.681 29.700 0.056 0.000 1.218 289 E HN 0.522 nan 8.360 nan 0.000 0.425 290 L N 4.337 125.357 121.223 -0.339 0.000 2.316 290 L HA 0.476 4.816 4.340 -0.001 0.000 0.280 290 L C -1.344 175.277 176.870 -0.416 0.000 1.006 290 L CA -0.541 53.902 54.840 -0.662 0.000 0.836 290 L CB 1.038 42.188 42.059 -1.515 0.000 1.221 290 L HN 0.322 nan 8.230 nan 0.000 0.418 291 K N 4.959 125.182 120.400 -0.295 0.000 2.262 291 K HA 0.439 4.758 4.320 -0.001 0.000 0.282 291 K C -0.963 175.329 176.600 -0.513 0.000 1.066 291 K CA -0.437 55.659 56.287 -0.318 0.000 0.901 291 K CB 1.731 34.227 32.500 -0.007 0.000 1.089 291 K HN 0.414 nan 8.250 nan 0.000 0.476 292 V N 4.711 124.292 119.914 -0.555 0.000 2.394 292 V HA 0.274 4.393 4.120 -0.001 0.000 0.282 292 V C -0.755 174.998 176.094 -0.569 0.000 1.031 292 V CA -0.758 61.306 62.300 -0.392 0.000 0.881 292 V CB 0.376 32.108 31.823 -0.153 0.000 0.982 292 V HN 0.518 nan 8.190 nan 0.000 0.451 293 Y N 4.199 124.500 120.300 0.002 0.000 2.447 293 Y HA 0.424 4.973 4.550 -0.001 0.000 0.325 293 Y C 1.101 177.049 175.900 0.079 0.000 0.976 293 Y CA -0.790 57.359 58.100 0.083 0.000 1.280 293 Y CB 1.337 39.856 38.460 0.097 0.000 1.104 293 Y HN 0.589 nan 8.280 nan 0.000 0.486 294 R N 1.459 121.977 120.500 0.030 0.000 2.105 294 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 294 R C 0.322 176.419 176.300 -0.338 0.000 1.135 294 R CA 1.991 57.931 56.100 -0.267 0.000 0.967 294 R CB -0.418 29.497 30.300 -0.642 0.000 0.861 294 R HN 0.713 nan 8.270 nan 0.000 0.442 295 Y N -1.460 118.945 120.300 0.175 0.000 2.466 295 Y HA 0.303 4.852 4.550 -0.001 0.000 0.272 295 Y C -0.240 175.546 175.900 -0.190 0.000 1.169 295 Y CA -0.513 57.580 58.100 -0.012 0.000 1.285 295 Y CB 0.092 38.494 38.460 -0.098 0.000 1.078 295 Y HN -0.137 nan 8.280 nan 0.000 0.523 296 F N -0.757 119.289 119.950 0.159 0.000 2.523 296 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 296 F C 1.002 176.840 175.800 0.064 0.000 1.061 296 F CA -0.881 57.175 58.000 0.093 0.000 0.967 296 F CB 1.284 40.309 39.000 0.041 0.000 1.218 296 F HN -0.097 nan 8.300 nan 0.000 0.480 297 G N -0.891 108.029 108.800 0.200 0.000 3.175 297 G HA2 0.140 4.100 3.960 -0.001 0.000 0.153 297 G HA3 0.140 4.100 3.960 -0.001 0.000 0.153 297 G C -1.273 173.613 174.900 -0.024 0.000 1.216 297 G CA -0.396 44.767 45.100 0.105 0.000 0.943 297 G HN 0.592 nan 8.290 nan 0.000 0.611 298 H N 1.320 120.272 119.070 -0.196 0.000 3.045 298 H HA 0.407 4.962 4.556 -0.001 0.000 0.254 298 H C 0.167 175.312 175.328 -0.304 0.000 1.747 298 H CA 0.272 56.034 56.048 -0.477 0.000 1.444 298 H CB -0.618 28.971 29.762 -0.288 0.000 1.778 298 H HN 0.557 nan 8.280 nan 0.000 0.544 299 E N 1.430 121.417 120.200 -0.355 0.000 2.435 299 E HA 0.043 4.392 4.350 -0.001 0.000 0.277 299 E C -1.336 175.353 176.600 0.149 0.000 1.106 299 E CA -1.238 55.162 56.400 0.001 0.000 0.868 299 E CB 0.626 30.402 29.700 0.127 0.000 1.454 299 E HN 0.204 nan 8.360 nan 0.000 0.452 300 Y N 1.605 121.955 120.300 0.083 0.000 2.544 300 Y HA 0.317 4.867 4.550 -0.001 0.000 0.330 300 Y C -0.505 175.358 175.900 -0.062 0.000 1.136 300 Y CA 0.251 58.382 58.100 0.051 0.000 1.417 300 Y CB 0.383 38.871 38.460 0.047 0.000 1.229 300 Y HN 0.350 nan 8.280 nan 0.000 0.532 301 I N 10.144 130.285 120.570 -0.715 0.000 2.359 301 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 301 I C -1.793 173.671 176.117 -1.089 0.000 1.018 301 I CA -2.081 58.566 61.300 -1.088 0.000 1.173 301 I CB 1.579 38.861 38.000 -1.197 0.000 1.326 301 I HN 0.556 nan 8.210 nan 0.000 0.462 302 P HA -0.223 nan 4.420 nan 0.000 0.216 302 P C 1.534 178.607 177.300 -0.379 0.000 1.153 302 P CA 1.315 64.069 63.100 -0.578 0.000 0.858 302 P CB 0.319 31.901 31.700 -0.196 0.000 0.789 303 A N -1.455 121.146 122.820 -0.365 0.000 1.933 303 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 303 A C 2.071 179.580 177.584 -0.126 0.000 1.175 303 A CA 1.292 53.230 52.037 -0.165 0.000 0.628 303 A CB -1.795 17.189 19.000 -0.026 0.000 0.814 303 A HN 0.153 nan 8.150 nan 0.000 0.444 304 F N 0.261 119.940 119.950 -0.451 0.000 2.325 304 F HA -0.061 4.466 4.527 -0.001 0.000 0.299 304 F C 2.260 177.931 175.800 -0.215 0.000 1.090 304 F CA 1.672 59.507 58.000 -0.274 0.000 1.392 304 F CB -0.161 38.613 39.000 -0.377 0.000 1.053 304 F HN 0.302 nan 8.300 nan 0.000 0.521 305 Q N 0.147 119.794 119.800 -0.254 0.000 2.084 305 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 305 Q C 2.049 177.935 176.000 -0.190 0.000 0.978 305 Q CA 2.559 58.241 55.803 -0.202 0.000 0.844 305 Q CB -0.800 27.873 28.738 -0.109 0.000 0.898 305 Q HN 0.348 nan 8.270 nan 0.000 0.426 306 T N 1.152 115.617 114.554 -0.148 0.000 2.708 306 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 306 T C 1.396 176.025 174.700 -0.117 0.000 1.037 306 T CA 1.449 63.497 62.100 -0.086 0.000 1.146 306 T CB -0.207 68.636 68.868 -0.042 0.000 0.865 306 T HN 0.370 nan 8.240 nan 0.000 0.435 307 E N 1.195 121.271 120.200 -0.207 0.000 2.077 307 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 307 E C 2.221 178.613 176.600 -0.347 0.000 0.989 307 E CA 0.962 57.211 56.400 -0.253 0.000 0.800 307 E CB -0.261 29.245 29.700 -0.323 0.000 0.746 307 E HN 0.500 nan 8.360 nan 0.000 0.452 308 K N 1.094 121.158 120.400 -0.561 0.000 2.026 308 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 308 K C 2.374 178.922 176.600 -0.087 0.000 1.048 308 K CA 0.885 56.891 56.287 -0.468 0.000 0.929 308 K CB -0.116 32.113 32.500 -0.452 0.000 0.713 308 K HN 0.041 nan 8.250 nan 0.000 0.439 309 L N 0.505 121.729 121.223 0.002 0.000 2.046 309 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 309 L C 2.672 179.655 176.870 0.189 0.000 1.077 309 L CA 1.238 56.175 54.840 0.162 0.000 0.747 309 L CB -0.502 41.607 42.059 0.084 0.000 0.896 309 L HN 0.304 nan 8.230 nan 0.000 0.432 310 A N -0.412 122.467 122.820 0.098 0.000 1.930 310 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 310 A C 2.161 179.831 177.584 0.144 0.000 1.175 310 A CA 1.302 53.407 52.037 0.112 0.000 0.627 310 A CB -0.737 18.303 19.000 0.065 0.000 0.815 310 A HN 0.401 nan 8.150 nan 0.000 0.443 311 F N -0.498 119.410 119.950 -0.071 0.000 2.075 311 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 311 F C 1.898 177.700 175.800 0.003 0.000 1.113 311 F CA 1.730 59.665 58.000 -0.108 0.000 1.218 311 F CB -0.277 38.550 39.000 -0.288 0.000 0.984 311 F HN 0.206 nan 8.300 nan 0.000 0.472 312 F N 1.152 121.231 119.950 0.216 0.000 2.171 312 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 312 F C 2.492 178.393 175.800 0.170 0.000 1.090 312 F CA 1.571 59.637 58.000 0.110 0.000 1.293 312 F CB -1.156 37.893 39.000 0.080 0.000 1.013 312 F HN -0.020 nan 8.300 nan 0.000 0.486 313 K N 0.128 120.772 120.400 0.406 0.000 2.097 313 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 313 K C 2.217 178.909 176.600 0.154 0.000 1.049 313 K CA 1.337 57.805 56.287 0.302 0.000 0.933 313 K CB -0.182 32.468 32.500 0.251 0.000 0.717 313 K HN 0.295 nan 8.250 nan 0.000 0.442 314 Q N 0.403 120.252 119.800 0.081 0.000 2.049 314 Q HA -0.123 4.217 4.340 -0.001 0.000 0.198 314 Q C 1.987 177.969 176.000 -0.030 0.000 0.971 314 Q CA 1.444 57.252 55.803 0.008 0.000 0.833 314 Q CB 0.064 28.782 28.738 -0.032 0.000 0.896 314 Q HN 0.391 nan 8.270 nan 0.000 0.434 315 I N 0.229 120.745 120.570 -0.090 0.000 2.339 315 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 315 I C 2.117 178.239 176.117 0.009 0.000 1.096 315 I CA 0.578 61.819 61.300 -0.099 0.000 1.408 315 I CB -0.055 37.787 38.000 -0.264 0.000 1.092 315 I HN 0.168 nan 8.210 nan 0.000 0.423 316 L N 0.430 121.712 121.223 0.099 0.000 2.313 316 L HA -0.050 4.290 4.340 -0.001 0.000 0.214 316 L C 1.719 178.663 176.870 0.124 0.000 1.119 316 L CA 1.018 55.943 54.840 0.142 0.000 0.809 316 L CB -0.353 41.859 42.059 0.255 0.000 0.933 316 L HN 0.172 nan 8.230 nan 0.000 0.449 317 K N 0.505 120.974 120.400 0.114 0.000 2.399 317 K HA 0.185 4.505 4.320 -0.001 0.000 0.204 317 K C 1.023 177.644 176.600 0.035 0.000 1.023 317 K CA -0.132 56.190 56.287 0.059 0.000 1.127 317 K CB 0.698 33.227 32.500 0.048 0.000 0.856 317 K HN 0.186 nan 8.250 nan 0.000 0.514 318 G N 0.000 108.818 108.800 0.030 0.000 5.446 318 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 318 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 318 G CA 0.000 45.109 45.100 0.014 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925