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 3ah3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGYEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVVKILS CHATLFGAAT IPTRKVPGFF GAIMALRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCATQLV MRPERYDVIV TTNLLGDILS DLAAGLMGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAPDIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPMT PDLGGDATTE AFTEAVVEAL KSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.396 177.584 -0.314 0.000 1.274 2 A CA 0.000 51.875 52.037 -0.270 0.000 0.836 2 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 3 Y N 1.573 121.774 120.300 -0.166 0.000 2.393 3 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 3 Y C 1.168 177.046 175.900 -0.037 0.000 1.029 3 Y CA 0.205 58.172 58.100 -0.223 0.000 1.239 3 Y CB 0.925 39.242 38.460 -0.239 0.000 1.170 3 Y HN 0.576 nan 8.280 nan 0.000 0.515 4 R N 4.291 125.032 120.500 0.402 0.000 2.216 4 R HA 0.370 4.710 4.340 0.000 0.000 0.332 4 R C -1.007 175.408 176.300 0.191 0.000 1.056 4 R CA -0.356 55.878 56.100 0.224 0.000 0.901 4 R CB 0.548 30.954 30.300 0.177 0.000 1.039 4 R HN 0.512 nan 8.270 nan 0.000 0.456 5 I N 3.115 123.717 120.570 0.053 0.000 2.362 5 I HA 0.132 4.302 4.170 0.000 0.000 0.289 5 I C 0.225 176.453 176.117 0.185 0.000 0.994 5 I CA -0.971 60.392 61.300 0.106 0.000 1.158 5 I CB 1.353 39.372 38.000 0.032 0.000 1.315 5 I HN 0.674 nan 8.210 nan 0.000 0.451 6 C N 8.090 127.501 119.300 0.185 0.000 2.415 6 C HA 0.542 5.002 4.460 0.000 0.000 0.369 6 C C 0.156 175.271 174.990 0.208 0.000 1.279 6 C CA -0.389 58.737 59.018 0.180 0.000 1.886 6 C CB -0.553 27.267 27.740 0.133 0.000 2.468 6 C HN 0.640 nan 8.230 nan 0.000 0.553 7 L N 7.680 129.025 121.223 0.204 0.000 2.298 7 L HA 0.567 4.908 4.340 0.000 0.000 0.284 7 L C -0.483 176.467 176.870 0.133 0.000 1.013 7 L CA -0.261 54.679 54.840 0.166 0.000 0.824 7 L CB 1.118 43.257 42.059 0.133 0.000 1.221 7 L HN 0.575 nan 8.230 nan 0.000 0.418 8 I N 2.604 123.261 120.570 0.144 0.000 2.448 8 I HA 0.191 4.361 4.170 0.000 0.000 0.281 8 I C 0.736 176.821 176.117 -0.053 0.000 1.027 8 I CA -0.262 61.127 61.300 0.148 0.000 1.111 8 I CB 1.887 40.093 38.000 0.344 0.000 1.236 8 I HN 0.629 nan 8.210 nan 0.000 0.452 9 E N 4.054 124.176 120.200 -0.129 0.000 2.208 9 E HA 0.044 4.394 4.350 0.000 0.000 0.193 9 E C 1.613 177.850 176.600 -0.605 0.000 0.988 9 E CA 0.774 56.974 56.400 -0.334 0.000 0.828 9 E CB 0.105 29.660 29.700 -0.241 0.000 0.763 9 E HN 0.962 nan 8.360 nan 0.000 0.478 10 G N 1.389 109.926 108.800 -0.438 0.000 2.559 10 G HA2 -0.260 3.700 3.960 0.000 0.000 0.282 10 G HA3 -0.260 3.700 3.960 0.000 0.000 0.282 10 G C -0.393 174.294 174.900 -0.354 0.000 1.177 10 G CA 0.310 45.207 45.100 -0.339 0.000 0.960 10 G HN 0.250 nan 8.290 nan 0.000 0.540 11 D N 0.830 121.032 120.400 -0.329 0.000 2.477 11 D HA 0.544 5.184 4.640 0.000 0.000 0.234 11 D C 1.144 177.315 176.300 -0.215 0.000 1.048 11 D CA 0.928 54.826 54.000 -0.170 0.000 0.959 11 D CB 1.142 42.010 40.800 0.113 0.000 1.408 11 D HN 1.621 nan 8.370 nan 0.000 0.496 12 G N 1.190 110.020 108.800 0.050 0.000 2.672 12 G HA2 -0.362 3.599 3.960 0.000 0.000 0.332 12 G HA3 -0.362 3.599 3.960 0.000 0.000 0.332 12 G C 1.207 176.136 174.900 0.048 0.000 1.213 12 G CA 1.015 46.174 45.100 0.098 0.000 0.980 12 G HN 0.723 nan 8.290 nan 0.000 0.548 13 I N 0.310 120.865 120.570 -0.026 0.000 3.176 13 I HA 0.339 4.509 4.170 0.000 0.000 0.275 13 I C 2.297 178.373 176.117 -0.069 0.000 1.298 13 I CA 1.579 62.853 61.300 -0.042 0.000 1.445 13 I CB -0.688 37.248 38.000 -0.107 0.000 1.075 13 I HN 0.510 nan 8.210 nan 0.000 0.482 14 G N 0.929 109.623 108.800 -0.176 0.000 2.422 14 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 14 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 14 G C 1.320 176.080 174.900 -0.232 0.000 1.140 14 G CA 0.442 45.381 45.100 -0.269 0.000 0.775 14 G HN 0.553 nan 8.290 nan 0.000 0.545 15 Y N 0.982 121.254 120.300 -0.047 0.000 2.483 15 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 15 Y C 2.723 178.604 175.900 -0.033 0.000 1.143 15 Y CA 1.171 59.250 58.100 -0.035 0.000 1.289 15 Y CB 0.230 38.678 38.460 -0.020 0.000 0.983 15 Y HN 0.344 nan 8.280 nan 0.000 0.556 16 E N -0.748 119.501 120.200 0.081 0.000 2.206 16 E HA -0.059 4.291 4.350 0.000 0.000 0.195 16 E C 2.228 178.834 176.600 0.010 0.000 0.935 16 E CA 1.133 57.557 56.400 0.040 0.000 0.875 16 E CB -0.231 29.483 29.700 0.022 0.000 0.841 16 E HN 0.393 nan 8.360 nan 0.000 0.477 17 V N -0.089 119.821 119.914 -0.007 0.000 2.591 17 V HA -0.098 4.022 4.120 0.000 0.000 0.249 17 V C 2.084 178.173 176.094 -0.009 0.000 1.053 17 V CA 0.778 63.078 62.300 -0.000 0.000 1.068 17 V CB -0.373 31.470 31.823 0.034 0.000 0.689 17 V HN 0.064 nan 8.190 nan 0.000 0.462 18 I N 0.871 121.420 120.570 -0.036 0.000 2.233 18 I HA 0.018 4.188 4.170 0.000 0.000 0.243 18 I C 0.272 176.360 176.117 -0.048 0.000 1.093 18 I CA 1.000 62.274 61.300 -0.045 0.000 1.380 18 I CB -2.691 35.265 38.000 -0.074 0.000 1.067 18 I HN 0.330 nan 8.210 nan 0.000 0.413 19 P HA -0.094 nan 4.420 nan 0.000 0.216 19 P C 1.729 179.000 177.300 -0.048 0.000 1.150 19 P CA 1.847 64.914 63.100 -0.055 0.000 0.837 19 P CB 0.022 31.710 31.700 -0.019 0.000 0.786 20 A N 0.266 123.078 122.820 -0.013 0.000 1.883 20 A HA -0.172 4.148 4.320 0.000 0.000 0.217 20 A C 2.353 179.943 177.584 0.010 0.000 1.186 20 A CA 2.371 54.416 52.037 0.012 0.000 0.624 20 A CB -1.657 17.366 19.000 0.038 0.000 0.822 20 A HN 0.204 nan 8.150 nan 0.000 0.444 21 A N -0.730 122.092 122.820 0.004 0.000 1.933 21 A HA -0.154 4.166 4.320 0.000 0.000 0.218 21 A C 2.255 179.830 177.584 -0.016 0.000 1.175 21 A CA 1.609 53.652 52.037 0.011 0.000 0.628 21 A CB -0.533 18.479 19.000 0.019 0.000 0.814 21 A HN 0.534 nan 8.150 nan 0.000 0.444 22 R N -0.241 120.199 120.500 -0.100 0.000 2.083 22 R HA -0.163 4.177 4.340 0.000 0.000 0.237 22 R C 2.356 178.558 176.300 -0.164 0.000 1.137 22 R CA 1.695 57.629 56.100 -0.276 0.000 0.951 22 R CB -0.275 29.744 30.300 -0.468 0.000 0.851 22 R HN 0.528 nan 8.270 nan 0.000 0.434 23 R N -0.164 120.283 120.500 -0.088 0.000 2.081 23 R HA -0.080 4.260 4.340 0.000 0.000 0.235 23 R C 2.330 178.639 176.300 0.015 0.000 1.131 23 R CA 1.511 57.593 56.100 -0.030 0.000 0.960 23 R CB -0.461 29.829 30.300 -0.017 0.000 0.856 23 R HN 0.142 nan 8.270 nan 0.000 0.436 24 V N 1.910 121.838 119.914 0.024 0.000 2.343 24 V HA -0.233 3.887 4.120 0.000 0.000 0.247 24 V C 2.465 178.593 176.094 0.057 0.000 1.051 24 V CA 1.625 63.947 62.300 0.037 0.000 1.036 24 V CB -0.540 31.307 31.823 0.040 0.000 0.654 24 V HN 0.231 nan 8.190 nan 0.000 0.451 25 L N -0.303 120.973 121.223 0.089 0.000 2.012 25 L HA -0.235 4.106 4.340 0.000 0.000 0.210 25 L C 2.606 179.585 176.870 0.181 0.000 1.073 25 L CA 1.848 56.781 54.840 0.155 0.000 0.748 25 L CB -0.581 41.652 42.059 0.290 0.000 0.891 25 L HN 0.346 nan 8.230 nan 0.000 0.431 26 E N -0.203 120.113 120.200 0.194 0.000 2.160 26 E HA -0.212 4.138 4.350 0.000 0.000 0.195 26 E C 2.088 178.746 176.600 0.098 0.000 0.991 26 E CA 1.097 57.601 56.400 0.173 0.000 0.810 26 E CB -0.164 29.619 29.700 0.137 0.000 0.742 26 E HN 0.499 nan 8.360 nan 0.000 0.466 27 A N 0.700 123.561 122.820 0.068 0.000 2.239 27 A HA -0.092 4.228 4.320 0.000 0.000 0.209 27 A C 2.169 179.775 177.584 0.037 0.000 1.171 27 A CA 1.421 53.483 52.037 0.043 0.000 0.768 27 A CB -0.658 18.358 19.000 0.027 0.000 0.790 27 A HN 0.362 nan 8.150 nan 0.000 0.478 28 T N -4.810 109.771 114.554 0.045 0.000 3.067 28 T HA 0.336 4.686 4.350 0.000 0.000 0.261 28 T C 1.606 176.326 174.700 0.033 0.000 1.110 28 T CA 1.211 63.330 62.100 0.032 0.000 1.113 28 T CB -0.141 68.743 68.868 0.027 0.000 0.917 28 T HN 1.552 nan 8.240 nan 0.000 0.499 29 G N 1.247 110.074 108.800 0.044 0.000 2.179 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 29 G C 0.036 174.960 174.900 0.041 0.000 0.977 29 G CA 0.243 45.367 45.100 0.040 0.000 0.641 29 G HN 0.651 nan 8.290 nan 0.000 0.533 30 L N 2.170 123.421 121.223 0.047 0.000 2.483 30 L HA 0.275 4.615 4.340 0.000 0.000 0.276 30 L C -1.104 175.798 176.870 0.052 0.000 1.213 30 L CA -1.355 53.521 54.840 0.059 0.000 0.843 30 L CB 0.251 42.352 42.059 0.069 0.000 1.107 30 L HN -0.005 nan 8.230 nan 0.000 0.487 31 P HA 0.105 nan 4.420 nan 0.000 0.262 31 P C -0.986 176.310 177.300 -0.007 0.000 1.455 31 P CA 0.393 63.492 63.100 -0.002 0.000 1.217 31 P CB -0.156 31.510 31.700 -0.056 0.000 1.625 32 L N 2.082 123.270 121.223 -0.058 0.000 2.329 32 L HA 0.486 4.826 4.340 0.000 0.000 0.279 32 L C 0.609 177.293 176.870 -0.311 0.000 1.014 32 L CA -0.710 54.000 54.840 -0.217 0.000 0.814 32 L CB 2.403 44.235 42.059 -0.378 0.000 1.257 32 L HN 0.209 nan 8.230 nan 0.000 0.424 33 E N 2.610 122.610 120.200 -0.333 0.000 2.185 33 E HA 0.422 4.772 4.350 0.000 0.000 0.261 33 E C -1.603 174.828 176.600 -0.281 0.000 0.879 33 E CA -0.577 55.693 56.400 -0.216 0.000 0.756 33 E CB 1.071 30.739 29.700 -0.054 0.000 1.152 33 E HN 0.335 nan 8.360 nan 0.000 0.416 34 F N 3.630 123.624 119.950 0.073 0.000 2.405 34 F HA 0.322 4.850 4.527 0.000 0.000 0.355 34 F C -0.199 175.640 175.800 0.066 0.000 1.121 34 F CA -0.787 57.256 58.000 0.072 0.000 1.112 34 F CB 1.399 40.436 39.000 0.062 0.000 1.126 34 F HN 0.169 nan 8.300 nan 0.000 0.481 35 V N 3.619 123.671 119.914 0.231 0.000 2.384 35 V HA 0.268 4.388 4.120 0.000 0.000 0.287 35 V C -0.230 175.959 176.094 0.159 0.000 1.020 35 V CA -0.943 61.451 62.300 0.157 0.000 0.850 35 V CB 1.369 33.257 31.823 0.109 0.000 0.987 35 V HN 0.681 nan 8.190 nan 0.000 0.436 36 E N 3.059 123.337 120.200 0.130 0.000 2.197 36 E HA 0.744 5.094 4.350 0.000 0.000 0.281 36 E C -0.165 176.494 176.600 0.098 0.000 0.995 36 E CA -0.225 56.243 56.400 0.114 0.000 0.808 36 E CB 1.906 31.663 29.700 0.094 0.000 1.093 36 E HN 0.860 nan 8.360 nan 0.000 0.394 37 A N 3.061 125.943 122.820 0.104 0.000 2.530 37 A HA 0.600 4.920 4.320 0.000 0.000 0.288 37 A C -1.237 176.415 177.584 0.113 0.000 1.172 37 A CA -0.865 51.231 52.037 0.098 0.000 0.733 37 A CB 1.441 20.496 19.000 0.093 0.000 1.320 37 A HN 0.694 nan 8.150 nan 0.000 0.419 38 E N -0.375 119.892 120.200 0.111 0.000 2.312 38 E HA 0.819 5.169 4.350 0.000 0.000 0.267 38 E C -0.722 175.964 176.600 0.144 0.000 0.894 38 E CA -0.829 55.650 56.400 0.132 0.000 0.773 38 E CB 2.241 32.014 29.700 0.121 0.000 1.241 38 E HN 1.645 nan 8.360 nan 0.000 0.432 39 A N 0.865 123.799 122.820 0.190 0.000 2.583 39 A HA 0.819 5.139 4.320 0.000 0.000 0.292 39 A C -0.068 177.684 177.584 0.280 0.000 1.045 39 A CA -0.074 52.087 52.037 0.206 0.000 0.672 39 A CB 1.142 20.253 19.000 0.186 0.000 1.283 39 A HN 1.497 nan 8.150 nan 0.000 0.419 40 G N -0.395 108.577 108.800 0.287 0.000 2.280 40 G HA2 0.023 3.983 3.960 0.000 0.000 0.277 40 G HA3 0.023 3.983 3.960 0.000 0.000 0.277 40 G C 0.701 175.953 174.900 0.586 0.000 1.288 40 G CA 0.289 45.640 45.100 0.417 0.000 1.075 40 G HN 2.018 nan 8.290 nan 0.000 0.480 41 W N 0.695 122.243 121.300 0.414 0.000 2.407 41 W HA 0.032 4.692 4.660 0.000 0.000 0.305 41 W C 1.912 178.619 176.519 0.314 0.000 1.196 41 W CA 2.195 59.741 57.345 0.336 0.000 1.311 41 W CB 0.027 29.515 29.460 0.046 0.000 1.135 41 W HN 0.763 nan 8.180 nan 0.000 0.514 42 E N 0.103 120.329 120.200 0.043 0.000 2.106 42 E HA -0.167 4.183 4.350 0.000 0.000 0.192 42 E C 2.132 178.702 176.600 -0.050 0.000 0.984 42 E CA 2.154 58.490 56.400 -0.107 0.000 0.806 42 E CB -0.413 29.355 29.700 0.114 0.000 0.750 42 E HN 0.094 nan 8.360 nan 0.000 0.458 43 T N 1.060 115.669 114.554 0.092 0.000 2.684 43 T HA -0.210 4.140 4.350 0.000 0.000 0.267 43 T C 1.502 176.242 174.700 0.068 0.000 1.036 43 T CA 1.305 63.462 62.100 0.094 0.000 1.148 43 T CB -0.433 68.526 68.868 0.153 0.000 0.863 43 T HN 0.202 nan 8.240 nan 0.000 0.436 44 F N 2.142 122.082 119.950 -0.016 0.000 2.161 44 F HA -0.099 4.428 4.527 0.000 0.000 0.300 44 F C 2.163 177.868 175.800 -0.159 0.000 1.089 44 F CA 1.316 59.301 58.000 -0.024 0.000 1.282 44 F CB -0.362 38.739 39.000 0.167 0.000 1.010 44 F HN 0.214 nan 8.300 nan 0.000 0.485 45 E N -0.264 119.657 120.200 -0.464 0.000 2.268 45 E HA -0.173 4.177 4.350 0.000 0.000 0.195 45 E C 2.113 178.497 176.600 -0.360 0.000 0.995 45 E CA 0.971 57.042 56.400 -0.547 0.000 0.836 45 E CB -0.034 29.351 29.700 -0.525 0.000 0.763 45 E HN 0.535 nan 8.360 nan 0.000 0.491 46 R N -0.368 119.985 120.500 -0.246 0.000 2.167 46 R HA 0.153 4.494 4.340 0.000 0.000 0.201 46 R C 1.828 178.045 176.300 -0.138 0.000 1.024 46 R CA 0.300 56.306 56.100 -0.156 0.000 1.053 46 R CB 0.241 30.488 30.300 -0.089 0.000 0.987 46 R HN -0.136 nan 8.270 nan 0.000 0.493 47 R N -0.595 119.826 120.500 -0.131 0.000 2.308 47 R HA 0.207 4.547 4.340 0.000 0.000 0.202 47 R C 0.969 177.207 176.300 -0.104 0.000 0.898 47 R CA 0.774 56.826 56.100 -0.080 0.000 1.046 47 R CB 0.744 31.035 30.300 -0.015 0.000 1.026 47 R HN 0.400 nan 8.270 nan 0.000 0.512 48 G N -0.218 108.436 108.800 -0.244 0.000 2.212 48 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 48 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 48 G C 0.263 175.194 174.900 0.051 0.000 0.978 48 G CA 0.808 45.751 45.100 -0.263 0.000 0.632 48 G HN 0.445 nan 8.290 nan 0.000 0.537 49 T N -0.762 113.887 114.554 0.159 0.000 2.916 49 T HA 0.610 4.960 4.350 0.000 0.000 0.298 49 T C 1.466 176.344 174.700 0.297 0.000 1.031 49 T CA 0.882 63.162 62.100 0.301 0.000 0.993 49 T CB 1.419 70.366 68.868 0.132 0.000 1.045 49 T HN 0.913 nan 8.240 nan 0.000 0.454 50 S N 2.668 118.509 115.700 0.235 0.000 2.453 50 S HA 0.127 4.597 4.470 0.000 0.000 0.231 50 S C 0.486 175.105 174.600 0.032 0.000 1.005 50 S CA 0.235 58.500 58.200 0.109 0.000 0.949 50 S CB -0.046 62.991 63.200 -0.272 0.000 0.774 50 S HN 0.554 nan 8.310 nan 0.000 0.510 51 V N 3.123 123.036 119.914 -0.003 0.000 2.445 51 V HA 0.444 4.564 4.120 0.000 0.000 0.283 51 V C -2.797 173.302 176.094 0.009 0.000 1.014 51 V CA -1.946 60.348 62.300 -0.010 0.000 0.852 51 V CB 1.257 33.038 31.823 -0.069 0.000 1.021 51 V HN 0.120 nan 8.190 nan 0.000 0.435 52 P HA 0.208 nan 4.420 nan 0.000 0.272 52 P C 0.866 178.175 177.300 0.015 0.000 1.230 52 P CA -0.201 62.914 63.100 0.026 0.000 0.788 52 P CB 1.217 32.937 31.700 0.033 0.000 0.949 53 E N 1.338 121.546 120.200 0.013 0.000 2.085 53 E HA -0.249 4.101 4.350 0.000 0.000 0.194 53 E C 1.404 178.011 176.600 0.011 0.000 0.994 53 E CA 1.842 58.247 56.400 0.008 0.000 0.801 53 E CB -0.542 29.163 29.700 0.009 0.000 0.743 53 E HN 0.471 nan 8.360 nan 0.000 0.453 54 E N -0.670 119.540 120.200 0.017 0.000 2.065 54 E HA -0.243 4.107 4.350 0.000 0.000 0.201 54 E C 2.142 178.757 176.600 0.026 0.000 1.016 54 E CA 1.983 58.396 56.400 0.022 0.000 0.818 54 E CB -0.418 29.298 29.700 0.027 0.000 0.749 54 E HN 0.277 nan 8.360 nan 0.000 0.453 55 T N 0.919 115.490 114.554 0.029 0.000 2.665 55 T HA -0.169 4.181 4.350 0.000 0.000 0.268 55 T C 2.111 176.821 174.700 0.017 0.000 1.035 55 T CA 1.488 63.608 62.100 0.033 0.000 1.151 55 T CB -0.333 68.557 68.868 0.037 0.000 0.862 55 T HN -0.016 nan 8.240 nan 0.000 0.438 56 V N 1.171 121.086 119.914 0.003 0.000 2.343 56 V HA -0.152 3.968 4.120 0.000 0.000 0.247 56 V C 2.670 178.763 176.094 -0.003 0.000 1.051 56 V CA 1.315 63.609 62.300 -0.010 0.000 1.036 56 V CB -0.803 31.009 31.823 -0.018 0.000 0.654 56 V HN 0.326 nan 8.190 nan 0.000 0.451 57 V N -0.203 119.714 119.914 0.004 0.000 2.295 57 V HA -0.295 3.825 4.120 0.000 0.000 0.246 57 V C 2.443 178.543 176.094 0.010 0.000 1.049 57 V CA 2.160 64.463 62.300 0.005 0.000 1.024 57 V CB -0.764 31.064 31.823 0.008 0.000 0.648 57 V HN 0.521 nan 8.190 nan 0.000 0.447 58 K N -0.179 120.233 120.400 0.020 0.000 2.032 58 K HA -0.166 4.154 4.320 0.000 0.000 0.209 58 K C 2.054 178.672 176.600 0.031 0.000 1.048 58 K CA 1.854 58.159 56.287 0.031 0.000 0.927 58 K CB -0.411 32.117 32.500 0.047 0.000 0.712 58 K HN 0.376 nan 8.250 nan 0.000 0.441 59 I N 1.235 121.821 120.570 0.027 0.000 2.118 59 I HA -0.328 3.842 4.170 0.000 0.000 0.241 59 I C 2.184 178.307 176.117 0.010 0.000 1.070 59 I CA 1.398 62.712 61.300 0.023 0.000 1.327 59 I CB -0.315 37.687 38.000 0.003 0.000 1.034 59 I HN 0.138 nan 8.210 nan 0.000 0.405 60 L N 0.315 121.537 121.223 -0.002 0.000 2.191 60 L HA -0.176 4.164 4.340 0.000 0.000 0.212 60 L C 2.457 179.313 176.870 -0.023 0.000 1.103 60 L CA 1.481 56.315 54.840 -0.010 0.000 0.769 60 L CB -0.593 41.460 42.059 -0.011 0.000 0.908 60 L HN 0.392 nan 8.230 nan 0.000 0.438 61 S N -2.502 113.185 115.700 -0.020 0.000 2.593 61 S HA 0.064 4.534 4.470 0.000 0.000 0.217 61 S C 0.607 175.162 174.600 -0.074 0.000 0.966 61 S CA -0.672 57.503 58.200 -0.041 0.000 0.914 61 S CB -0.541 62.647 63.200 -0.019 0.000 0.776 61 S HN 0.264 nan 8.310 nan 0.000 0.523 62 C N 1.415 120.686 119.300 -0.048 0.000 2.454 62 C HA 0.585 5.045 4.460 0.000 0.000 0.336 62 C C 1.437 176.401 174.990 -0.045 0.000 1.189 62 C CA -0.623 58.377 59.018 -0.031 0.000 1.877 62 C CB 1.024 28.806 27.740 0.070 0.000 2.348 62 C HN 0.596 nan 8.230 nan 0.000 0.508 63 H N 0.588 119.735 119.070 0.128 0.000 2.395 63 H HA 0.280 4.836 4.556 0.000 0.000 0.299 63 H C 0.839 176.321 175.328 0.256 0.000 1.070 63 H CA 1.633 57.788 56.048 0.179 0.000 1.356 63 H CB 0.118 30.002 29.762 0.203 0.000 1.401 63 H HN 0.765 nan 8.280 nan 0.000 0.524 64 A N -0.635 122.388 122.820 0.339 0.000 2.602 64 A HA 0.637 4.957 4.320 0.000 0.000 0.290 64 A C -0.943 176.777 177.584 0.228 0.000 1.114 64 A CA -0.682 51.543 52.037 0.313 0.000 0.683 64 A CB 1.336 20.589 19.000 0.422 0.000 1.281 64 A HN 0.073 nan 8.150 nan 0.000 0.416 65 T N 0.828 115.515 114.554 0.221 0.000 2.886 65 T HA 0.566 4.916 4.350 0.000 0.000 0.292 65 T C -1.395 173.453 174.700 0.247 0.000 1.012 65 T CA -0.268 61.945 62.100 0.189 0.000 0.982 65 T CB 1.299 70.230 68.868 0.105 0.000 1.018 65 T HN 0.731 nan 8.240 nan 0.000 0.451 66 L N 3.810 125.174 121.223 0.235 0.000 2.305 66 L HA 0.774 5.114 4.340 0.000 0.000 0.284 66 L C -1.490 175.519 176.870 0.231 0.000 1.013 66 L CA -0.783 54.195 54.840 0.230 0.000 0.819 66 L CB 0.738 42.906 42.059 0.182 0.000 1.227 66 L HN 0.648 nan 8.230 nan 0.000 0.417 67 F N 3.685 123.663 119.950 0.046 0.000 2.532 67 F HA 0.731 5.258 4.527 0.000 0.000 0.321 67 F C 0.810 176.602 175.800 -0.013 0.000 1.089 67 F CA -0.052 57.952 58.000 0.006 0.000 0.926 67 F CB 2.014 41.005 39.000 -0.015 0.000 1.168 67 F HN 0.571 nan 8.300 nan 0.000 0.459 68 G N 2.644 110.920 108.800 -0.874 0.000 2.751 68 G HA2 0.483 4.443 3.960 0.000 0.000 0.187 68 G HA3 0.483 4.443 3.960 0.000 0.000 0.187 68 G C -0.814 173.683 174.900 -0.672 0.000 1.733 68 G CA 0.401 45.108 45.100 -0.654 0.000 0.898 68 G HN 1.077 nan 8.290 nan 0.000 0.408 69 A N -2.095 120.315 122.820 -0.684 0.000 2.594 69 A HA 0.780 5.101 4.320 0.000 0.000 0.295 69 A C -0.698 176.851 177.584 -0.058 0.000 1.071 69 A CA 0.209 52.137 52.037 -0.182 0.000 0.685 69 A CB 1.163 20.164 19.000 0.003 0.000 1.285 69 A HN 1.692 nan 8.150 nan 0.000 0.405 70 A N 0.419 123.384 122.820 0.242 0.000 2.340 70 A HA 0.768 5.088 4.320 0.000 0.000 0.331 70 A C 0.071 177.771 177.584 0.192 0.000 1.140 70 A CA -0.411 51.801 52.037 0.292 0.000 0.801 70 A CB 0.586 19.847 19.000 0.434 0.000 1.234 70 A HN 0.924 nan 8.150 nan 0.000 0.469 71 T N 3.755 118.418 114.554 0.181 0.000 2.752 71 T HA 0.330 4.680 4.350 0.000 0.000 0.295 71 T C 0.241 174.905 174.700 -0.061 0.000 0.923 71 T CA 0.174 62.291 62.100 0.029 0.000 1.112 71 T CB -0.336 68.510 68.868 -0.037 0.000 0.884 71 T HN 0.356 nan 8.240 nan 0.000 0.525 72 I N 5.859 126.378 120.570 -0.084 0.000 2.325 72 I HA 0.287 4.457 4.170 0.000 0.000 0.291 72 I C -2.161 173.792 176.117 -0.273 0.000 1.019 72 I CA -3.590 57.644 61.300 -0.110 0.000 1.302 72 I CB 0.205 38.194 38.000 -0.018 0.000 1.401 72 I HN 0.317 nan 8.210 nan 0.000 0.485 73 P HA 0.166 nan 4.420 nan 0.000 0.269 73 P C 0.865 178.023 177.300 -0.238 0.000 1.252 73 P CA 0.008 62.838 63.100 -0.451 0.000 0.780 73 P CB 0.409 31.768 31.700 -0.568 0.000 0.829 74 T N -0.021 114.415 114.554 -0.197 0.000 2.990 74 T HA 0.070 4.420 4.350 0.000 0.000 0.250 74 T C 1.572 176.209 174.700 -0.104 0.000 1.041 74 T CA -0.064 61.964 62.100 -0.121 0.000 1.010 74 T CB 0.007 68.816 68.868 -0.098 0.000 1.003 74 T HN 0.093 nan 8.240 nan 0.000 0.499 75 R N 2.364 122.787 120.500 -0.127 0.000 2.153 75 R HA 0.123 4.464 4.340 0.000 0.000 0.218 75 R C 0.720 176.974 176.300 -0.077 0.000 1.072 75 R CA 0.908 56.951 56.100 -0.095 0.000 0.990 75 R CB 0.021 30.259 30.300 -0.102 0.000 0.889 75 R HN 0.733 nan 8.270 nan 0.000 0.452 76 K N -2.361 117.982 120.400 -0.095 0.000 2.544 76 K HA 0.256 4.577 4.320 0.000 0.000 0.282 76 K C -1.451 175.114 176.600 -0.058 0.000 1.020 76 K CA -0.840 55.412 56.287 -0.059 0.000 0.830 76 K CB 1.265 33.741 32.500 -0.039 0.000 1.521 76 K HN -0.212 nan 8.250 nan 0.000 0.376 77 V N 1.911 121.820 119.914 -0.008 0.000 2.482 77 V HA 0.361 4.481 4.120 0.000 0.000 0.295 77 V C -2.338 173.804 176.094 0.081 0.000 1.026 77 V CA -1.208 61.111 62.300 0.032 0.000 0.856 77 V CB 1.069 32.934 31.823 0.069 0.000 1.001 77 V HN 0.743 nan 8.190 nan 0.000 0.424 78 P HA 0.339 nan 4.420 nan 0.000 0.277 78 P C 0.530 177.971 177.300 0.236 0.000 1.271 78 P CA -0.344 62.875 63.100 0.199 0.000 0.795 78 P CB 0.567 32.454 31.700 0.312 0.000 1.101 79 G N 0.974 109.938 108.800 0.274 0.000 2.576 79 G HA2 0.058 4.018 3.960 0.000 0.000 0.291 79 G HA3 0.058 4.018 3.960 0.000 0.000 0.291 79 G C -0.185 174.934 174.900 0.365 0.000 0.782 79 G CA -0.117 45.143 45.100 0.268 0.000 1.886 79 G HN 0.369 nan 8.290 nan 0.000 0.493 80 F N 0.665 120.667 119.950 0.086 0.000 2.738 80 F HA -0.215 4.312 4.527 0.000 0.000 0.232 80 F C 1.260 177.006 175.800 -0.089 0.000 1.025 80 F CA 0.078 58.093 58.000 0.025 0.000 0.895 80 F CB -1.625 37.396 39.000 0.036 0.000 0.839 80 F HN 0.663 nan 8.300 nan 0.000 0.850 81 F N 0.424 120.180 119.950 -0.325 0.000 2.407 81 F HA 0.209 4.736 4.527 0.000 0.000 0.299 81 F C 1.820 177.379 175.800 -0.402 0.000 1.097 81 F CA 1.196 58.737 58.000 -0.764 0.000 1.422 81 F CB -0.125 38.455 39.000 -0.701 0.000 1.067 81 F HN 0.184 nan 8.300 nan 0.000 0.539 82 G N 0.638 109.114 108.800 -0.539 0.000 3.263 82 G HA2 0.263 4.223 3.960 0.000 0.000 0.246 82 G HA3 0.263 4.223 3.960 0.000 0.000 0.246 82 G C 0.930 175.391 174.900 -0.731 0.000 0.982 82 G CA 0.222 44.914 45.100 -0.680 0.000 1.897 82 G HN 0.551 nan 8.290 nan 0.000 0.624 83 A N 0.800 123.275 122.820 -0.575 0.000 2.251 83 A HA 0.194 4.514 4.320 0.000 0.000 0.209 83 A C 2.076 179.467 177.584 -0.321 0.000 1.187 83 A CA 0.479 52.296 52.037 -0.367 0.000 0.823 83 A CB -0.179 18.706 19.000 -0.191 0.000 0.846 83 A HN 0.768 nan 8.150 nan 0.000 0.486 84 I N -4.368 115.958 120.570 -0.407 0.000 2.676 84 I HA -0.075 4.095 4.170 0.000 0.000 0.259 84 I C 2.050 178.008 176.117 -0.266 0.000 1.194 84 I CA 1.288 62.392 61.300 -0.327 0.000 1.473 84 I CB -0.278 37.500 38.000 -0.369 0.000 1.096 84 I HN 0.172 nan 8.210 nan 0.000 0.443 85 M N 1.922 121.351 119.600 -0.286 0.000 2.319 85 M HA 0.110 4.590 4.480 0.000 0.000 0.265 85 M C 2.245 178.443 176.300 -0.170 0.000 1.068 85 M CA 1.672 56.840 55.300 -0.219 0.000 1.118 85 M CB -0.443 32.014 32.600 -0.239 0.000 1.395 85 M HN 0.401 nan 8.290 nan 0.000 0.435 86 A N -0.436 122.278 122.820 -0.177 0.000 1.968 86 A HA -0.061 4.259 4.320 0.000 0.000 0.217 86 A C 2.091 179.613 177.584 -0.102 0.000 1.169 86 A CA 1.098 53.065 52.037 -0.116 0.000 0.638 86 A CB -0.836 18.104 19.000 -0.099 0.000 0.812 86 A HN 0.516 nan 8.150 nan 0.000 0.446 87 L N -0.704 120.442 121.223 -0.128 0.000 2.095 87 L HA -0.034 4.306 4.340 0.000 0.000 0.204 87 L C 2.418 179.217 176.870 -0.120 0.000 1.080 87 L CA 1.599 56.368 54.840 -0.118 0.000 0.759 87 L CB -0.706 41.269 42.059 -0.140 0.000 0.914 87 L HN 0.355 nan 8.230 nan 0.000 0.439 88 R N -0.403 120.014 120.500 -0.138 0.000 2.105 88 R HA -0.154 4.186 4.340 0.000 0.000 0.239 88 R C 2.373 178.614 176.300 -0.098 0.000 1.135 88 R CA 1.597 57.620 56.100 -0.128 0.000 0.967 88 R CB -0.131 30.087 30.300 -0.135 0.000 0.861 88 R HN 0.390 nan 8.270 nan 0.000 0.442 89 R N -0.539 119.909 120.500 -0.087 0.000 2.073 89 R HA -0.074 4.267 4.340 0.000 0.000 0.229 89 R C 2.335 178.603 176.300 -0.055 0.000 1.120 89 R CA 1.317 57.376 56.100 -0.068 0.000 0.967 89 R CB -0.198 30.069 30.300 -0.056 0.000 0.862 89 R HN 0.113 nan 8.270 nan 0.000 0.436 90 R N 0.949 121.416 120.500 -0.055 0.000 2.075 90 R HA -0.052 4.288 4.340 0.000 0.000 0.232 90 R C 2.125 178.401 176.300 -0.040 0.000 1.126 90 R CA 1.147 57.222 56.100 -0.042 0.000 0.963 90 R CB -0.136 30.139 30.300 -0.041 0.000 0.858 90 R HN 0.159 nan 8.270 nan 0.000 0.435 91 L N -0.030 121.160 121.223 -0.056 0.000 2.131 91 L HA -0.053 4.287 4.340 0.000 0.000 0.206 91 L C 0.442 177.288 176.870 -0.040 0.000 1.087 91 L CA 0.717 55.523 54.840 -0.057 0.000 0.767 91 L CB -0.344 41.661 42.059 -0.090 0.000 0.917 91 L HN 0.337 nan 8.230 nan 0.000 0.441 92 D N 1.077 121.455 120.400 -0.038 0.000 2.735 92 D HA -0.210 4.430 4.640 0.000 0.000 0.235 92 D C -0.273 176.043 176.300 0.026 0.000 1.175 92 D CA 0.456 54.460 54.000 0.008 0.000 0.683 92 D CB -1.008 39.816 40.800 0.040 0.000 1.008 92 D HN 0.170 nan 8.370 nan 0.000 0.416 93 L N 2.191 123.369 121.223 -0.076 0.000 2.387 93 L HA 0.151 4.491 4.340 0.000 0.000 0.267 93 L C 1.598 178.360 176.870 -0.180 0.000 1.197 93 L CA -0.770 53.957 54.840 -0.189 0.000 1.070 93 L CB -0.492 41.426 42.059 -0.235 0.000 1.349 93 L HN 0.271 nan 8.230 nan 0.000 0.422 94 Y N 0.676 120.914 120.300 -0.103 0.000 2.373 94 Y HA 0.192 4.742 4.550 0.000 0.000 0.293 94 Y C 1.223 177.076 175.900 -0.079 0.000 1.129 94 Y CA -0.052 57.993 58.100 -0.092 0.000 1.226 94 Y CB -0.236 38.176 38.460 -0.079 0.000 1.000 94 Y HN 0.385 nan 8.280 nan 0.000 0.549 95 A N 1.853 124.466 122.820 -0.345 0.000 2.391 95 A HA 0.253 4.573 4.320 0.000 0.000 0.316 95 A C -0.690 176.790 177.584 -0.174 0.000 1.381 95 A CA -0.553 51.371 52.037 -0.189 0.000 0.998 95 A CB -0.773 18.074 19.000 -0.256 0.000 1.147 95 A HN 0.527 nan 8.150 nan 0.000 0.545 96 N N 1.957 120.597 118.700 -0.101 0.000 2.458 96 N HA 0.401 5.141 4.740 0.000 0.000 0.270 96 N C -0.911 174.554 175.510 -0.075 0.000 1.102 96 N CA 0.148 53.136 53.050 -0.104 0.000 0.967 96 N CB 0.810 39.251 38.487 -0.076 0.000 1.078 96 N HN 0.251 nan 8.380 nan 0.000 0.471 97 V N 4.652 124.516 119.914 -0.083 0.000 2.444 97 V HA 0.467 4.587 4.120 0.000 0.000 0.294 97 V C -0.206 175.878 176.094 -0.016 0.000 1.022 97 V CA -0.731 61.547 62.300 -0.038 0.000 0.850 97 V CB 1.368 33.176 31.823 -0.025 0.000 0.992 97 V HN 0.653 nan 8.190 nan 0.000 0.426 98 R N 4.768 125.265 120.500 -0.005 0.000 2.472 98 R HA 0.411 4.751 4.340 0.000 0.000 0.294 98 R C -2.926 173.381 176.300 0.012 0.000 1.243 98 R CA -1.660 54.440 56.100 0.000 0.000 1.023 98 R CB 2.258 32.550 30.300 -0.013 0.000 1.157 98 R HN 0.437 nan 8.270 nan 0.000 0.530 99 P HA 0.122 nan 4.420 nan 0.000 0.275 99 P C -1.028 176.285 177.300 0.022 0.000 1.227 99 P CA -0.267 62.850 63.100 0.028 0.000 0.781 99 P CB 1.274 32.996 31.700 0.037 0.000 0.906 100 A N 3.008 125.843 122.820 0.024 0.000 2.409 100 A HA 0.539 4.859 4.320 0.000 0.000 0.300 100 A C -0.435 177.166 177.584 0.029 0.000 1.273 100 A CA -0.497 51.553 52.037 0.023 0.000 0.774 100 A CB 0.314 19.325 19.000 0.017 0.000 1.144 100 A HN 0.444 nan 8.150 nan 0.000 0.472 101 K N 2.062 122.479 120.400 0.029 0.000 2.443 101 K HA 0.512 4.832 4.320 0.000 0.000 0.252 101 K C -0.415 176.201 176.600 0.028 0.000 0.933 101 K CA -0.430 55.875 56.287 0.030 0.000 0.792 101 K CB 1.508 34.026 32.500 0.030 0.000 1.185 101 K HN 0.580 nan 8.250 nan 0.000 0.425 102 S N 3.238 118.954 115.700 0.027 0.000 2.599 102 S HA 0.026 4.496 4.470 0.000 0.000 0.303 102 S C -0.232 174.384 174.600 0.027 0.000 1.267 102 S CA 0.038 58.253 58.200 0.025 0.000 1.055 102 S CB 0.156 63.369 63.200 0.022 0.000 0.790 102 S HN 0.430 nan 8.310 nan 0.000 0.500 103 R N 2.198 122.715 120.500 0.028 0.000 2.795 103 R HA 0.402 4.742 4.340 0.000 0.000 0.275 103 R C -3.045 173.274 176.300 0.031 0.000 0.981 103 R CA -2.534 53.586 56.100 0.033 0.000 0.917 103 R CB 0.354 30.679 30.300 0.041 0.000 1.202 103 R HN 0.253 nan 8.270 nan 0.000 0.469 104 P HA 0.097 nan 4.420 nan 0.000 0.230 104 P C -0.467 176.855 177.300 0.036 0.000 1.791 104 P CA -0.145 62.973 63.100 0.030 0.000 1.020 104 P CB 0.141 31.857 31.700 0.026 0.000 1.977 105 V N -1.031 118.903 119.914 0.033 0.000 3.102 105 V HA 0.755 4.875 4.120 0.000 0.000 0.312 105 V C -2.637 173.471 176.094 0.024 0.000 1.135 105 V CA -3.142 59.178 62.300 0.033 0.000 1.022 105 V CB 1.652 33.497 31.823 0.037 0.000 1.056 105 V HN -0.044 nan 8.190 nan 0.000 0.436 106 P HA 0.225 nan 4.420 nan 0.000 0.265 106 P C 0.765 178.072 177.300 0.013 0.000 1.193 106 P CA 1.593 64.702 63.100 0.015 0.000 0.765 106 P CB 0.574 32.282 31.700 0.013 0.000 0.823 107 G N 1.325 110.131 108.800 0.011 0.000 2.295 107 G HA2 -0.201 3.759 3.960 0.000 0.000 0.287 107 G HA3 -0.201 3.759 3.960 0.000 0.000 0.287 107 G C 0.113 175.020 174.900 0.012 0.000 1.055 107 G CA 0.315 45.421 45.100 0.010 0.000 0.922 107 G HN 0.785 nan 8.290 nan 0.000 0.503 108 S N -1.026 114.683 115.700 0.014 0.000 2.552 108 S HA 0.645 5.115 4.470 0.000 0.000 0.314 108 S C 0.457 175.065 174.600 0.015 0.000 1.099 108 S CA -0.709 57.501 58.200 0.016 0.000 1.070 108 S CB 0.965 64.177 63.200 0.019 0.000 0.998 108 S HN 0.745 nan 8.310 nan 0.000 0.474 109 R N 5.008 125.517 120.500 0.015 0.000 2.537 109 R HA 0.347 4.687 4.340 0.000 0.000 0.280 109 R C -2.353 173.956 176.300 0.015 0.000 1.058 109 R CA -0.975 55.133 56.100 0.014 0.000 1.057 109 R CB 0.360 30.669 30.300 0.015 0.000 0.973 109 R HN 0.372 nan 8.270 nan 0.000 0.438 110 P HA 0.233 nan 4.420 nan 0.000 0.281 110 P C -0.259 177.048 177.300 0.012 0.000 1.264 110 P CA -0.080 63.028 63.100 0.012 0.000 0.824 110 P CB 1.260 32.966 31.700 0.010 0.000 1.092 111 G N -0.255 108.552 108.800 0.013 0.000 2.148 111 G HA2 -0.172 3.788 3.960 0.000 0.000 0.254 111 G HA3 -0.172 3.788 3.960 0.000 0.000 0.254 111 G C -0.185 174.724 174.900 0.016 0.000 0.981 111 G CA 0.027 45.134 45.100 0.012 0.000 0.670 111 G HN 0.511 nan 8.290 nan 0.000 0.528 112 V N 0.701 120.628 119.914 0.021 0.000 2.407 112 V HA 0.646 4.766 4.120 0.000 0.000 0.278 112 V C -0.160 175.954 176.094 0.033 0.000 1.037 112 V CA -0.153 62.165 62.300 0.030 0.000 0.900 112 V CB 1.871 33.714 31.823 0.033 0.000 0.983 112 V HN 0.307 nan 8.190 nan 0.000 0.459 113 D N 4.751 125.176 120.400 0.041 0.000 2.527 113 D HA 0.402 5.042 4.640 0.000 0.000 0.242 113 D C -1.019 175.315 176.300 0.055 0.000 1.285 113 D CA -0.302 53.723 54.000 0.042 0.000 0.886 113 D CB 1.001 41.822 40.800 0.036 0.000 1.402 113 D HN 0.422 nan 8.370 nan 0.000 0.528 114 L N -0.311 120.947 121.223 0.058 0.000 2.309 114 L HA 0.930 5.270 4.340 0.000 0.000 0.261 114 L C -1.144 175.754 176.870 0.048 0.000 1.021 114 L CA -1.037 53.844 54.840 0.068 0.000 0.823 114 L CB 1.987 44.101 42.059 0.091 0.000 1.366 114 L HN -0.107 nan 8.230 nan 0.000 0.423 115 V N 1.965 121.906 119.914 0.045 0.000 2.623 115 V HA 0.511 4.631 4.120 0.000 0.000 0.304 115 V C -0.371 175.734 176.094 0.018 0.000 1.054 115 V CA -0.237 62.083 62.300 0.032 0.000 0.882 115 V CB 1.661 33.509 31.823 0.041 0.000 1.002 115 V HN 0.684 nan 8.190 nan 0.000 0.424 116 I N 4.773 125.345 120.570 0.002 0.000 2.377 116 I HA 0.546 4.716 4.170 0.000 0.000 0.293 116 I C -0.637 175.478 176.117 -0.002 0.000 0.987 116 I CA -0.752 60.541 61.300 -0.011 0.000 1.185 116 I CB 1.986 39.965 38.000 -0.034 0.000 1.341 116 I HN 0.298 nan 8.210 nan 0.000 0.455 117 V N 6.829 126.749 119.914 0.010 0.000 2.448 117 V HA 0.619 4.739 4.120 0.000 0.000 0.295 117 V C -0.302 175.810 176.094 0.030 0.000 1.025 117 V CA -0.658 61.653 62.300 0.018 0.000 0.859 117 V CB 1.681 33.525 31.823 0.034 0.000 0.988 117 V HN 0.875 nan 8.190 nan 0.000 0.431 118 R N 2.424 122.932 120.500 0.012 0.000 2.740 118 R HA 0.655 4.996 4.340 0.000 0.000 0.273 118 R C -0.630 175.680 176.300 0.016 0.000 0.998 118 R CA -0.915 55.190 56.100 0.009 0.000 0.900 118 R CB 1.909 32.190 30.300 -0.031 0.000 1.223 118 R HN 0.750 nan 8.270 nan 0.000 0.466 119 E N 2.098 122.317 120.200 0.031 0.000 2.366 119 E HA 0.151 4.501 4.350 0.000 0.000 0.266 119 E C -0.861 175.746 176.600 0.012 0.000 1.051 119 E CA -0.780 55.653 56.400 0.055 0.000 0.884 119 E CB 0.724 30.471 29.700 0.078 0.000 1.006 119 E HN 0.510 nan 8.360 nan 0.000 0.417 120 N N 2.361 121.068 118.700 0.011 0.000 2.422 120 N HA 0.046 4.786 4.740 0.000 0.000 0.266 120 N C 0.411 175.904 175.510 -0.029 0.000 1.007 120 N CA -0.055 52.981 53.050 -0.022 0.000 0.941 120 N CB 1.704 40.160 38.487 -0.052 0.000 1.115 120 N HN 0.695 nan 8.380 nan 0.000 0.492 121 T N -1.635 112.891 114.554 -0.046 0.000 3.081 121 T HA -0.022 4.328 4.350 0.000 0.000 0.255 121 T C 1.127 175.711 174.700 -0.193 0.000 1.113 121 T CA 0.327 62.345 62.100 -0.137 0.000 1.082 121 T CB 0.132 69.011 68.868 0.019 0.000 0.939 121 T HN 0.337 nan 8.240 nan 0.000 0.506 122 E N 2.239 122.378 120.200 -0.101 0.000 2.114 122 E HA -0.139 4.212 4.350 0.000 0.000 0.199 122 E C 2.388 178.920 176.600 -0.113 0.000 1.008 122 E CA 1.606 57.952 56.400 -0.090 0.000 0.810 122 E CB -1.224 28.425 29.700 -0.084 0.000 0.739 122 E HN 0.686 nan 8.360 nan 0.000 0.456 123 G N 0.557 109.285 108.800 -0.119 0.000 2.509 123 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 123 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 123 G C 1.598 176.400 174.900 -0.162 0.000 1.124 123 G CA 0.443 45.480 45.100 -0.106 0.000 0.776 123 G HN 0.161 nan 8.290 nan 0.000 0.547 124 L N -1.887 119.151 121.223 -0.308 0.000 2.433 124 L HA 0.335 4.675 4.340 0.000 0.000 0.200 124 L C 0.168 176.838 176.870 -0.333 0.000 1.059 124 L CA 0.047 54.619 54.840 -0.447 0.000 0.835 124 L CB 0.334 41.884 42.059 -0.849 0.000 1.076 124 L HN 0.329 nan 8.230 nan 0.000 0.481 125 Y N -3.335 116.956 120.300 -0.015 0.000 2.604 125 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 125 Y C -0.924 174.967 175.900 -0.016 0.000 1.158 125 Y CA -1.781 56.311 58.100 -0.013 0.000 1.056 125 Y CB 0.329 38.783 38.460 -0.010 0.000 1.330 125 Y HN -0.361 nan 8.280 nan 0.000 0.457 126 V N 2.244 122.281 119.914 0.205 0.000 2.432 126 V HA 0.218 4.338 4.120 0.000 0.000 0.271 126 V C -0.070 176.093 176.094 0.115 0.000 1.046 126 V CA -0.699 61.676 62.300 0.126 0.000 0.945 126 V CB 0.772 32.633 31.823 0.064 0.000 0.992 126 V HN 0.753 nan 8.190 nan 0.000 0.471 127 E N 4.305 124.566 120.200 0.102 0.000 2.299 127 E HA 0.129 4.479 4.350 0.000 0.000 0.272 127 E C -0.142 176.462 176.600 0.007 0.000 1.043 127 E CA -0.024 56.391 56.400 0.025 0.000 0.895 127 E CB 0.775 30.488 29.700 0.021 0.000 1.011 127 E HN 0.580 nan 8.360 nan 0.000 0.432 128 Q N 2.583 122.378 119.800 -0.010 0.000 2.222 128 Q HA 0.171 4.511 4.340 0.000 0.000 0.252 128 Q C -0.612 175.374 176.000 -0.024 0.000 0.926 128 Q CA -0.339 55.459 55.803 -0.010 0.000 0.899 128 Q CB 1.220 29.954 28.738 -0.006 0.000 1.250 128 Q HN 0.526 nan 8.270 nan 0.000 0.441 129 E N 1.934 122.115 120.200 -0.032 0.000 2.202 129 E HA 0.466 4.816 4.350 0.000 0.000 0.272 129 E C -1.062 175.483 176.600 -0.092 0.000 0.951 129 E CA -0.632 55.737 56.400 -0.052 0.000 0.813 129 E CB 1.580 31.251 29.700 -0.048 0.000 1.151 129 E HN 0.349 nan 8.360 nan 0.000 0.398 130 R N 0.954 121.369 120.500 -0.142 0.000 2.795 130 R HA 0.474 4.814 4.340 0.000 0.000 0.275 130 R C -0.826 175.260 176.300 -0.357 0.000 0.981 130 R CA -0.809 55.108 56.100 -0.305 0.000 0.917 130 R CB 2.002 32.046 30.300 -0.426 0.000 1.202 130 R HN 0.318 nan 8.270 nan 0.000 0.469 131 R N 1.911 122.133 120.500 -0.464 0.000 2.483 131 R HA 0.371 4.712 4.340 0.000 0.000 0.303 131 R C -1.522 174.531 176.300 -0.413 0.000 0.987 131 R CA -0.482 55.418 56.100 -0.334 0.000 0.881 131 R CB 0.859 31.064 30.300 -0.158 0.000 1.177 131 R HN 0.689 nan 8.270 nan 0.000 0.451 132 Y N 6.890 127.188 120.300 -0.003 0.000 2.345 132 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 132 Y C 0.995 176.893 175.900 -0.003 0.000 0.959 132 Y CA -0.809 57.289 58.100 -0.003 0.000 1.204 132 Y CB 1.125 39.582 38.460 -0.004 0.000 1.135 132 Y HN 0.590 nan 8.280 nan 0.000 0.477 133 L N 0.313 121.614 121.223 0.129 0.000 4.990 133 L HA -0.456 3.884 4.340 0.000 0.000 0.053 133 L C 1.334 178.231 176.870 0.044 0.000 3.174 133 L CA 1.748 56.630 54.840 0.070 0.000 1.483 133 L CB -0.625 41.474 42.059 0.066 0.000 2.968 133 L HN 0.700 nan 8.230 nan 0.000 0.908 134 D N 0.387 120.812 120.400 0.041 0.000 2.325 134 D HA 0.247 4.887 4.640 0.000 0.000 0.225 134 D C 0.043 176.359 176.300 0.027 0.000 1.096 134 D CA 0.322 54.337 54.000 0.026 0.000 0.844 134 D CB 0.197 41.009 40.800 0.021 0.000 0.925 134 D HN 0.139 nan 8.370 nan 0.000 0.513 135 V N 0.503 120.443 119.914 0.043 0.000 2.588 135 V HA 0.711 4.831 4.120 0.000 0.000 0.304 135 V C -0.315 175.796 176.094 0.029 0.000 1.042 135 V CA -1.107 61.220 62.300 0.045 0.000 0.877 135 V CB 1.641 33.508 31.823 0.073 0.000 0.996 135 V HN 0.327 nan 8.190 nan 0.000 0.425 136 A N 5.601 128.423 122.820 0.004 0.000 2.355 136 A HA 0.975 5.296 4.320 0.000 0.000 0.317 136 A C -1.134 176.441 177.584 -0.015 0.000 1.094 136 A CA -0.466 51.552 52.037 -0.031 0.000 0.764 136 A CB 1.100 20.074 19.000 -0.043 0.000 1.230 136 A HN 0.720 nan 8.150 nan 0.000 0.448 137 I N 1.323 121.877 120.570 -0.027 0.000 2.498 137 I HA 0.630 4.800 4.170 0.000 0.000 0.290 137 I C 0.304 176.406 176.117 -0.026 0.000 1.032 137 I CA -0.280 61.015 61.300 -0.007 0.000 1.073 137 I CB 2.261 40.279 38.000 0.031 0.000 1.251 137 I HN 0.697 nan 8.210 nan 0.000 0.426 138 A N 3.889 126.696 122.820 -0.021 0.000 2.318 138 A HA 0.695 5.015 4.320 0.000 0.000 0.317 138 A C -1.082 176.489 177.584 -0.023 0.000 1.159 138 A CA -0.692 51.330 52.037 -0.025 0.000 0.799 138 A CB 0.522 19.507 19.000 -0.025 0.000 1.194 138 A HN 0.621 nan 8.150 nan 0.000 0.479 139 D N 1.887 122.270 120.400 -0.027 0.000 2.351 139 D HA 0.455 5.095 4.640 0.000 0.000 0.251 139 D C 0.155 176.431 176.300 -0.041 0.000 1.137 139 D CA 0.694 54.672 54.000 -0.037 0.000 0.879 139 D CB 1.486 42.255 40.800 -0.052 0.000 1.181 139 D HN 0.627 nan 8.370 nan 0.000 0.448 140 A N 2.577 125.372 122.820 -0.042 0.000 2.256 140 A HA 0.504 4.824 4.320 0.000 0.000 0.317 140 A C -0.448 177.101 177.584 -0.059 0.000 1.318 140 A CA -0.658 51.353 52.037 -0.043 0.000 0.894 140 A CB 0.534 19.512 19.000 -0.037 0.000 1.165 140 A HN 0.342 nan 8.150 nan 0.000 0.525 141 V N 4.613 124.482 119.914 -0.075 0.000 2.417 141 V HA 0.407 4.527 4.120 0.000 0.000 0.291 141 V C -0.392 175.673 176.094 -0.049 0.000 1.024 141 V CA -0.520 61.701 62.300 -0.132 0.000 0.861 141 V CB 1.267 32.881 31.823 -0.349 0.000 0.985 141 V HN 0.695 nan 8.190 nan 0.000 0.436 142 I N 4.427 124.982 120.570 -0.025 0.000 2.406 142 I HA 0.517 4.688 4.170 0.000 0.000 0.290 142 I C 0.333 176.489 176.117 0.066 0.000 0.999 142 I CA 0.026 61.359 61.300 0.055 0.000 1.124 142 I CB 1.991 40.032 38.000 0.069 0.000 1.289 142 I HN 0.781 nan 8.210 nan 0.000 0.441 143 S N 5.041 120.827 115.700 0.143 0.000 2.607 143 S HA 0.488 4.958 4.470 0.000 0.000 0.303 143 S C 0.791 175.455 174.600 0.106 0.000 1.086 143 S CA -0.769 57.504 58.200 0.121 0.000 0.995 143 S CB 2.823 66.133 63.200 0.183 0.000 1.084 143 S HN 0.631 nan 8.310 nan 0.000 0.507 144 K N 1.169 121.609 120.400 0.067 0.000 2.026 144 K HA -0.127 4.193 4.320 0.000 0.000 0.208 144 K C 2.140 178.757 176.600 0.028 0.000 1.048 144 K CA 1.500 57.812 56.287 0.042 0.000 0.929 144 K CB -0.266 32.248 32.500 0.023 0.000 0.713 144 K HN 0.714 nan 8.250 nan 0.000 0.439 145 K N 0.292 120.706 120.400 0.024 0.000 1.991 145 K HA -0.190 4.130 4.320 0.000 0.000 0.212 145 K C 1.995 178.572 176.600 -0.039 0.000 1.049 145 K CA 1.629 57.908 56.287 -0.013 0.000 0.932 145 K CB -0.320 32.170 32.500 -0.015 0.000 0.717 145 K HN 0.207 nan 8.250 nan 0.000 0.441 146 A N 0.630 123.448 122.820 -0.002 0.000 1.940 146 A HA -0.146 4.175 4.320 0.000 0.000 0.219 146 A C 2.159 179.769 177.584 0.043 0.000 1.176 146 A CA 2.217 54.245 52.037 -0.015 0.000 0.631 146 A CB -0.516 18.525 19.000 0.068 0.000 0.814 146 A HN 0.447 nan 8.150 nan 0.000 0.446 147 S N -0.745 115.013 115.700 0.096 0.000 2.395 147 S HA -0.070 4.400 4.470 0.000 0.000 0.225 147 S C 1.772 176.379 174.600 0.012 0.000 1.027 147 S CA 1.026 59.307 58.200 0.135 0.000 0.965 147 S CB -0.184 63.107 63.200 0.152 0.000 0.812 147 S HN 0.701 nan 8.310 nan 0.000 0.482 148 E N 1.495 121.687 120.200 -0.014 0.000 2.033 148 E HA -0.242 4.108 4.350 0.000 0.000 0.199 148 E C 2.276 178.861 176.600 -0.024 0.000 1.011 148 E CA 1.595 57.978 56.400 -0.029 0.000 0.815 148 E CB -0.145 29.540 29.700 -0.025 0.000 0.755 148 E HN 0.516 nan 8.360 nan 0.000 0.451 149 R N 0.368 120.828 120.500 -0.066 0.000 2.092 149 R HA -0.081 4.259 4.340 0.000 0.000 0.231 149 R C 2.281 178.633 176.300 0.087 0.000 1.119 149 R CA 1.121 57.173 56.100 -0.080 0.000 0.970 149 R CB -0.629 29.407 30.300 -0.439 0.000 0.864 149 R HN 0.120 nan 8.270 nan 0.000 0.440 150 I N 1.723 122.350 120.570 0.095 0.000 2.202 150 I HA -0.030 4.141 4.170 0.000 0.000 0.242 150 I C 2.228 178.409 176.117 0.107 0.000 1.091 150 I CA 1.757 63.173 61.300 0.192 0.000 1.368 150 I CB -0.767 37.365 38.000 0.221 0.000 1.058 150 I HN 0.293 nan 8.210 nan 0.000 0.410 151 G N -0.040 108.779 108.800 0.032 0.000 2.446 151 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 151 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 151 G C 1.930 176.758 174.900 -0.121 0.000 1.168 151 G CA 0.970 46.026 45.100 -0.074 0.000 0.771 151 G HN 0.355 nan 8.290 nan 0.000 0.551 152 R N 0.357 120.817 120.500 -0.067 0.000 2.091 152 R HA -0.060 4.280 4.340 0.000 0.000 0.238 152 R C 2.931 179.188 176.300 -0.071 0.000 1.136 152 R CA 1.555 57.612 56.100 -0.070 0.000 0.959 152 R CB -0.334 30.018 30.300 0.088 0.000 0.856 152 R HN 0.344 nan 8.270 nan 0.000 0.437 153 A N 0.208 123.054 122.820 0.044 0.000 1.930 153 A HA -0.037 4.283 4.320 0.000 0.000 0.217 153 A C 2.262 179.841 177.584 -0.007 0.000 1.175 153 A CA 1.462 53.536 52.037 0.062 0.000 0.627 153 A CB -0.587 18.488 19.000 0.125 0.000 0.815 153 A HN 0.495 nan 8.150 nan 0.000 0.443 154 A N -0.376 122.425 122.820 -0.031 0.000 1.969 154 A HA 0.026 4.346 4.320 0.000 0.000 0.218 154 A C 2.135 179.649 177.584 -0.117 0.000 1.169 154 A CA 1.351 53.363 52.037 -0.042 0.000 0.635 154 A CB -0.508 18.482 19.000 -0.015 0.000 0.810 154 A HN 0.458 nan 8.150 nan 0.000 0.445 155 L N -0.752 120.302 121.223 -0.282 0.000 2.056 155 L HA -0.166 4.174 4.340 0.000 0.000 0.207 155 L C 2.843 179.507 176.870 -0.343 0.000 1.078 155 L CA 1.082 55.607 54.840 -0.526 0.000 0.749 155 L CB -0.417 40.869 42.059 -1.289 0.000 0.901 155 L HN 0.352 nan 8.230 nan 0.000 0.433 156 R N -0.091 120.301 120.500 -0.181 0.000 2.081 156 R HA -0.149 4.191 4.340 0.000 0.000 0.235 156 R C 2.171 178.514 176.300 0.072 0.000 1.131 156 R CA 1.190 57.349 56.100 0.099 0.000 0.960 156 R CB -0.564 29.826 30.300 0.150 0.000 0.856 156 R HN 0.284 nan 8.270 nan 0.000 0.436 157 I N 1.362 121.951 120.570 0.032 0.000 2.127 157 I HA -0.236 3.934 4.170 0.000 0.000 0.241 157 I C 2.663 178.807 176.117 0.045 0.000 1.075 157 I CA 1.492 62.820 61.300 0.046 0.000 1.334 157 I CB -1.535 36.487 38.000 0.036 0.000 1.040 157 I HN 0.127 nan 8.210 nan 0.000 0.405 158 A N 0.156 122.989 122.820 0.021 0.000 1.908 158 A HA -0.261 4.059 4.320 0.000 0.000 0.218 158 A C 2.371 179.991 177.584 0.060 0.000 1.181 158 A CA 1.958 54.015 52.037 0.034 0.000 0.627 158 A CB -0.787 18.217 19.000 0.007 0.000 0.818 158 A HN 0.514 nan 8.150 nan 0.000 0.445 159 E N -0.803 119.449 120.200 0.086 0.000 2.153 159 E HA -0.111 4.239 4.350 0.000 0.000 0.194 159 E C 1.565 178.221 176.600 0.094 0.000 0.988 159 E CA 0.838 57.315 56.400 0.127 0.000 0.811 159 E CB -0.268 29.571 29.700 0.231 0.000 0.746 159 E HN 0.533 nan 8.360 nan 0.000 0.466 160 G N 0.400 109.250 108.800 0.083 0.000 3.383 160 G HA2 0.103 4.063 3.960 0.000 0.000 0.251 160 G HA3 0.103 4.063 3.960 0.000 0.000 0.251 160 G C -0.008 174.924 174.900 0.053 0.000 1.203 160 G CA -0.351 44.788 45.100 0.065 0.000 0.852 160 G HN -0.034 nan 8.290 nan 0.000 0.531 161 R N -0.687 119.846 120.500 0.054 0.000 2.750 161 R HA 0.344 4.684 4.340 0.000 0.000 0.281 161 R C -1.833 174.494 176.300 0.045 0.000 0.972 161 R CA -1.799 54.330 56.100 0.048 0.000 0.912 161 R CB 2.116 32.447 30.300 0.052 0.000 1.187 161 R HN -0.159 nan 8.270 nan 0.000 0.464 162 P HA -0.145 nan 4.420 nan 0.000 0.216 162 P C 0.505 177.827 177.300 0.037 0.000 1.150 162 P CA 1.395 64.515 63.100 0.034 0.000 0.843 162 P CB 0.285 32.003 31.700 0.029 0.000 0.787 163 R N -1.084 119.441 120.500 0.042 0.000 2.254 163 R HA 0.140 4.480 4.340 0.000 0.000 0.195 163 R C 0.456 176.785 176.300 0.050 0.000 0.957 163 R CA 0.039 56.165 56.100 0.044 0.000 1.024 163 R CB -0.199 30.130 30.300 0.048 0.000 0.952 163 R HN 0.055 nan 8.270 nan 0.000 0.484 164 K N 1.156 121.589 120.400 0.054 0.000 3.156 164 K HA -0.153 4.167 4.320 0.000 0.000 0.266 164 K C -1.038 175.596 176.600 0.055 0.000 0.966 164 K CA 0.837 57.158 56.287 0.057 0.000 0.719 164 K CB -1.513 31.020 32.500 0.056 0.000 1.333 164 K HN 0.156 nan 8.250 nan 0.000 0.468 165 T N 0.795 115.390 114.554 0.068 0.000 2.824 165 T HA 0.581 4.931 4.350 0.000 0.000 0.282 165 T C -0.910 173.853 174.700 0.105 0.000 0.993 165 T CA -0.816 61.332 62.100 0.081 0.000 0.967 165 T CB 1.766 70.706 68.868 0.119 0.000 0.960 165 T HN 0.218 nan 8.240 nan 0.000 0.441 166 L N 3.333 124.594 121.223 0.064 0.000 2.381 166 L HA 0.481 4.821 4.340 0.000 0.000 0.274 166 L C -1.006 175.892 176.870 0.048 0.000 0.988 166 L CA -0.411 54.475 54.840 0.076 0.000 0.824 166 L CB 1.273 43.334 42.059 0.003 0.000 1.263 166 L HN 0.688 nan 8.230 nan 0.000 0.410 167 H N 5.844 124.970 119.070 0.093 0.000 2.467 167 H HA 0.449 5.005 4.556 0.000 0.000 0.326 167 H C -0.710 174.667 175.328 0.081 0.000 1.094 167 H CA -0.479 55.634 56.048 0.108 0.000 1.253 167 H CB 1.862 31.726 29.762 0.170 0.000 1.439 167 H HN 0.531 nan 8.280 nan 0.000 0.479 168 I N 2.758 123.429 120.570 0.170 0.000 2.291 168 I HA 0.202 4.372 4.170 0.000 0.000 0.292 168 I C 0.436 176.737 176.117 0.307 0.000 1.064 168 I CA -0.389 61.031 61.300 0.199 0.000 1.269 168 I CB 0.881 38.935 38.000 0.089 0.000 1.418 168 I HN 0.482 nan 8.210 nan 0.000 0.485 169 A N 7.783 130.758 122.820 0.258 0.000 2.260 169 A HA 0.538 4.858 4.320 0.000 0.000 0.312 169 A C -0.221 177.485 177.584 0.204 0.000 1.321 169 A CA -0.313 51.818 52.037 0.156 0.000 0.928 169 A CB -0.097 18.915 19.000 0.019 0.000 1.158 169 A HN 0.840 nan 8.150 nan 0.000 0.542 170 H N 0.439 119.581 119.070 0.120 0.000 2.906 170 H HA 0.575 5.131 4.556 0.000 0.000 0.337 170 H C -1.178 174.186 175.328 0.059 0.000 1.257 170 H CA -1.078 55.042 56.048 0.120 0.000 1.192 170 H CB 1.515 31.399 29.762 0.203 0.000 1.912 170 H HN 0.433 nan 8.280 nan 0.000 0.573 171 K N 0.176 120.661 120.400 0.142 0.000 2.934 171 K HA 0.363 4.683 4.320 0.000 0.000 0.210 171 K C 0.474 177.184 176.600 0.183 0.000 1.122 171 K CA -0.069 56.261 56.287 0.072 0.000 1.033 171 K CB 0.674 33.185 32.500 0.018 0.000 0.779 171 K HN 0.622 nan 8.250 nan 0.000 0.459 172 A N 1.189 124.261 122.820 0.420 0.000 2.209 172 A HA -0.136 4.184 4.320 0.000 0.000 0.212 172 A C 1.690 179.373 177.584 0.165 0.000 1.158 172 A CA 0.951 53.136 52.037 0.247 0.000 0.742 172 A CB -0.330 18.760 19.000 0.151 0.000 0.790 172 A HN 0.497 nan 8.150 nan 0.000 0.472 173 N N 0.529 119.328 118.700 0.165 0.000 2.270 173 N HA -0.126 4.615 4.740 0.000 0.000 0.181 173 N C 1.237 176.783 175.510 0.060 0.000 1.016 173 N CA 2.115 55.223 53.050 0.096 0.000 0.870 173 N CB -0.614 37.917 38.487 0.074 0.000 0.979 173 N HN 0.670 nan 8.380 nan 0.000 0.431 174 V N -3.608 116.339 119.914 0.054 0.000 3.604 174 V HA 0.412 4.532 4.120 0.000 0.000 0.277 174 V C 0.850 176.965 176.094 0.034 0.000 1.399 174 V CA -0.124 62.196 62.300 0.035 0.000 1.034 174 V CB -0.172 31.663 31.823 0.021 0.000 0.824 174 V HN 0.019 nan 8.190 nan 0.000 0.439 175 L N 2.449 123.701 121.223 0.049 0.000 2.679 175 L HA 0.448 4.788 4.340 0.000 0.000 0.238 175 L C -1.546 175.355 176.870 0.052 0.000 1.330 175 L CA -1.230 53.635 54.840 0.042 0.000 0.935 175 L CB 1.668 43.748 42.059 0.035 0.000 1.243 175 L HN 0.050 nan 8.230 nan 0.000 0.484 176 P HA -0.149 nan 4.420 nan 0.000 0.220 176 P C 1.427 178.746 177.300 0.032 0.000 1.148 176 P CA 1.208 64.332 63.100 0.039 0.000 0.803 176 P CB 0.577 32.294 31.700 0.029 0.000 0.782 177 L N -0.539 120.700 121.223 0.027 0.000 2.102 177 L HA -0.049 4.292 4.340 0.000 0.000 0.202 177 L C 2.865 179.753 176.870 0.031 0.000 1.076 177 L CA 2.145 56.998 54.840 0.022 0.000 0.761 177 L CB -1.591 40.476 42.059 0.013 0.000 0.921 177 L HN 0.109 nan 8.230 nan 0.000 0.444 178 T N -3.528 111.045 114.554 0.033 0.000 2.755 178 T HA -0.112 4.238 4.350 0.000 0.000 0.251 178 T C 1.845 176.593 174.700 0.079 0.000 1.044 178 T CA 0.360 62.484 62.100 0.040 0.000 1.154 178 T CB -0.328 68.549 68.868 0.014 0.000 0.866 178 T HN 0.101 nan 8.240 nan 0.000 0.416 179 Q N 1.134 120.984 119.800 0.083 0.000 2.226 179 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 179 Q C 2.599 178.696 176.000 0.160 0.000 0.975 179 Q CA 1.588 57.479 55.803 0.147 0.000 0.866 179 Q CB -0.880 27.946 28.738 0.147 0.000 0.915 179 Q HN 0.747 nan 8.270 nan 0.000 0.440 180 G N 1.108 109.961 108.800 0.088 0.000 2.408 180 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 180 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 180 G C 1.420 176.337 174.900 0.028 0.000 1.150 180 G CA 0.076 45.196 45.100 0.033 0.000 0.776 180 G HN 0.264 nan 8.290 nan 0.000 0.542 181 L N -0.336 120.923 121.223 0.061 0.000 2.093 181 L HA 0.040 4.380 4.340 0.000 0.000 0.208 181 L C 2.506 179.425 176.870 0.081 0.000 1.085 181 L CA 1.599 56.472 54.840 0.055 0.000 0.755 181 L CB -0.486 41.610 42.059 0.061 0.000 0.904 181 L HN 0.296 nan 8.230 nan 0.000 0.435 182 F N 0.304 120.246 119.950 -0.012 0.000 2.113 182 F HA -0.238 4.289 4.527 0.000 0.000 0.297 182 F C 2.371 178.153 175.800 -0.031 0.000 1.103 182 F CA 1.452 59.447 58.000 -0.008 0.000 1.248 182 F CB -0.359 38.649 39.000 0.013 0.000 0.999 182 F HN -0.036 nan 8.300 nan 0.000 0.475 183 L N 0.268 121.439 121.223 -0.087 0.000 1.971 183 L HA -0.293 4.047 4.340 0.000 0.000 0.215 183 L C 2.178 178.895 176.870 -0.255 0.000 1.072 183 L CA 2.300 56.987 54.840 -0.256 0.000 0.758 183 L CB -0.804 41.080 42.059 -0.292 0.000 0.889 183 L HN 0.153 nan 8.230 nan 0.000 0.433 184 D N -0.815 119.490 120.400 -0.158 0.000 2.123 184 D HA -0.173 4.468 4.640 0.000 0.000 0.196 184 D C 2.035 178.261 176.300 -0.124 0.000 0.992 184 D CA 1.949 55.878 54.000 -0.117 0.000 0.833 184 D CB -0.257 40.502 40.800 -0.069 0.000 0.954 184 D HN 0.399 nan 8.370 nan 0.000 0.455 185 T N 0.524 114.995 114.554 -0.138 0.000 2.777 185 T HA -0.069 4.281 4.350 0.000 0.000 0.266 185 T C 2.297 176.898 174.700 -0.166 0.000 1.040 185 T CA 0.687 62.715 62.100 -0.121 0.000 1.141 185 T CB -0.339 68.477 68.868 -0.087 0.000 0.868 185 T HN -0.022 nan 8.240 nan 0.000 0.444 186 V N 1.405 121.141 119.914 -0.295 0.000 2.407 186 V HA -0.166 3.954 4.120 0.000 0.000 0.248 186 V C 2.426 178.408 176.094 -0.186 0.000 1.055 186 V CA 1.560 63.683 62.300 -0.296 0.000 1.049 186 V CB -0.519 31.007 31.823 -0.495 0.000 0.662 186 V HN 0.425 nan 8.190 nan 0.000 0.455 187 K N -0.537 119.761 120.400 -0.170 0.000 2.148 187 K HA -0.142 4.178 4.320 0.000 0.000 0.204 187 K C 2.293 178.856 176.600 -0.061 0.000 1.050 187 K CA 1.009 57.233 56.287 -0.105 0.000 0.942 187 K CB -0.110 32.329 32.500 -0.101 0.000 0.724 187 K HN 0.350 nan 8.250 nan 0.000 0.446 188 E N 0.234 120.398 120.200 -0.060 0.000 2.047 188 E HA -0.149 4.201 4.350 0.000 0.000 0.191 188 E C 2.096 178.698 176.600 0.002 0.000 0.987 188 E CA 1.572 57.956 56.400 -0.027 0.000 0.799 188 E CB -0.144 29.540 29.700 -0.028 0.000 0.752 188 E HN 0.247 nan 8.360 nan 0.000 0.449 189 V N -0.984 118.929 119.914 -0.002 0.000 2.667 189 V HA -0.003 4.117 4.120 0.000 0.000 0.252 189 V C 2.299 178.474 176.094 0.135 0.000 1.065 189 V CA 1.569 63.907 62.300 0.064 0.000 1.083 189 V CB -0.882 30.970 31.823 0.047 0.000 0.692 189 V HN 0.138 nan 8.190 nan 0.000 0.468 190 A N 0.778 123.625 122.820 0.045 0.000 2.024 190 A HA -0.217 4.103 4.320 0.000 0.000 0.220 190 A C 2.243 179.912 177.584 0.142 0.000 1.164 190 A CA 2.178 54.257 52.037 0.070 0.000 0.643 190 A CB -0.637 18.355 19.000 -0.014 0.000 0.806 190 A HN 0.647 nan 8.150 nan 0.000 0.451 191 K N -0.479 119.976 120.400 0.092 0.000 2.280 191 K HA -0.121 4.199 4.320 0.000 0.000 0.202 191 K C 0.905 177.550 176.600 0.076 0.000 1.047 191 K CA 1.164 57.492 56.287 0.068 0.000 0.942 191 K CB -0.095 32.424 32.500 0.032 0.000 0.739 191 K HN 0.318 nan 8.250 nan 0.000 0.457 192 D N -0.490 119.989 120.400 0.132 0.000 2.363 192 D HA -0.014 4.626 4.640 0.000 0.000 0.220 192 D C -0.464 175.743 176.300 -0.155 0.000 0.994 192 D CA 0.671 54.682 54.000 0.019 0.000 0.890 192 D CB 0.274 41.104 40.800 0.050 0.000 0.906 192 D HN 0.084 nan 8.370 nan 0.000 0.530 193 F N 0.290 120.237 119.950 -0.004 0.000 2.523 193 F HA 0.238 4.765 4.527 0.000 0.000 0.322 193 F C -1.506 174.293 175.800 -0.002 0.000 1.361 193 F CA -1.523 56.477 58.000 0.001 0.000 1.151 193 F CB 1.682 40.684 39.000 0.004 0.000 1.391 193 F HN -0.160 nan 8.300 nan 0.000 0.566 194 P HA -0.141 nan 4.420 nan 0.000 0.225 194 P C 1.441 178.777 177.300 0.060 0.000 1.148 194 P CA 0.920 64.055 63.100 0.058 0.000 0.779 194 P CB 0.517 32.228 31.700 0.018 0.000 0.780 195 L N -0.928 120.339 121.223 0.074 0.000 2.554 195 L HA 0.057 4.397 4.340 0.000 0.000 0.226 195 L C 0.918 177.836 176.870 0.080 0.000 1.137 195 L CA 0.395 55.275 54.840 0.066 0.000 0.863 195 L CB -0.783 41.311 42.059 0.059 0.000 0.985 195 L HN -0.227 nan 8.230 nan 0.000 0.451 196 V N 0.527 120.505 119.914 0.107 0.000 2.394 196 V HA 0.254 4.374 4.120 0.000 0.000 0.282 196 V C 0.214 176.336 176.094 0.046 0.000 1.031 196 V CA -1.015 61.334 62.300 0.082 0.000 0.881 196 V CB 1.489 33.367 31.823 0.091 0.000 0.982 196 V HN 0.248 nan 8.190 nan 0.000 0.451 197 N N 4.703 123.419 118.700 0.027 0.000 2.420 197 N HA 0.242 4.983 4.740 0.000 0.000 0.262 197 N C -0.880 174.612 175.510 -0.030 0.000 1.144 197 N CA 0.055 53.106 53.050 0.001 0.000 0.952 197 N CB 1.022 39.511 38.487 0.003 0.000 1.081 197 N HN 0.401 nan 8.380 nan 0.000 0.480 198 V N 3.902 123.788 119.914 -0.047 0.000 2.417 198 V HA 0.415 4.535 4.120 0.000 0.000 0.291 198 V C -0.243 175.778 176.094 -0.121 0.000 1.024 198 V CA -0.775 61.477 62.300 -0.080 0.000 0.861 198 V CB 1.350 33.139 31.823 -0.056 0.000 0.985 198 V HN 0.603 nan 8.190 nan 0.000 0.436 199 Q N 2.761 122.430 119.800 -0.219 0.000 2.377 199 Q HA 0.507 4.847 4.340 0.000 0.000 0.271 199 Q C -1.216 174.715 176.000 -0.115 0.000 1.077 199 Q CA -0.659 54.995 55.803 -0.248 0.000 0.820 199 Q CB 3.095 31.470 28.738 -0.605 0.000 1.347 199 Q HN 1.045 nan 8.270 nan 0.000 0.444 200 D N 0.189 120.598 120.400 0.014 0.000 2.269 200 D HA 0.762 5.402 4.640 0.000 0.000 0.244 200 D C -0.579 175.867 176.300 0.245 0.000 0.992 200 D CA -0.634 53.461 54.000 0.159 0.000 0.894 200 D CB 1.861 42.745 40.800 0.139 0.000 1.248 200 D HN 0.399 nan 8.370 nan 0.000 0.468 201 I N 0.767 121.513 120.570 0.294 0.000 2.722 201 I HA 0.226 4.397 4.170 0.000 0.000 0.292 201 I C -1.267 174.752 176.117 -0.163 0.000 1.267 201 I CA -1.144 60.245 61.300 0.148 0.000 1.036 201 I CB 1.460 39.602 38.000 0.237 0.000 1.281 201 I HN 0.387 nan 8.210 nan 0.000 0.423 202 I N 7.669 128.092 120.570 -0.246 0.000 2.668 202 I HA -0.019 4.151 4.170 0.000 0.000 0.285 202 I C 1.495 177.492 176.117 -0.201 0.000 1.168 202 I CA 0.500 61.574 61.300 -0.377 0.000 1.424 202 I CB 0.941 38.836 38.000 -0.175 0.000 1.377 202 I HN 0.535 nan 8.210 nan 0.000 0.560 203 V N 6.468 126.259 119.914 -0.205 0.000 2.546 203 V HA -0.257 3.863 4.120 0.000 0.000 0.254 203 V C 1.824 177.872 176.094 -0.077 0.000 1.076 203 V CA 2.089 64.322 62.300 -0.111 0.000 1.087 203 V CB -0.330 31.439 31.823 -0.090 0.000 0.674 203 V HN 0.750 nan 8.190 nan 0.000 0.470 204 D N 0.271 120.629 120.400 -0.070 0.000 2.117 204 D HA -0.131 4.509 4.640 0.000 0.000 0.198 204 D C 1.855 178.141 176.300 -0.023 0.000 0.982 204 D CA 1.483 55.458 54.000 -0.041 0.000 0.828 204 D CB -0.326 40.454 40.800 -0.034 0.000 0.967 204 D HN 0.507 nan 8.370 nan 0.000 0.464 205 N N 0.533 119.222 118.700 -0.018 0.000 2.244 205 N HA -0.110 4.630 4.740 0.000 0.000 0.183 205 N C 1.962 177.495 175.510 0.038 0.000 1.016 205 N CA 0.369 53.428 53.050 0.015 0.000 0.866 205 N CB -0.794 37.710 38.487 0.028 0.000 0.980 205 N HN 0.237 nan 8.380 nan 0.000 0.430 206 C N 0.957 120.264 119.300 0.012 0.000 2.446 206 C HA 0.188 4.648 4.460 0.000 0.000 0.277 206 C C 2.747 177.720 174.990 -0.028 0.000 1.275 206 C CA 0.939 59.952 59.018 -0.009 0.000 1.727 206 C CB -1.178 26.483 27.740 -0.133 0.000 2.010 206 C HN 0.452 nan 8.230 nan 0.000 0.486 207 A N 0.274 123.071 122.820 -0.037 0.000 1.883 207 A HA -0.154 4.167 4.320 0.000 0.000 0.217 207 A C 2.307 179.895 177.584 0.006 0.000 1.186 207 A CA 2.749 54.769 52.037 -0.027 0.000 0.624 207 A CB -1.413 17.569 19.000 -0.030 0.000 0.822 207 A HN 0.636 nan 8.150 nan 0.000 0.444 208 T N -0.057 114.506 114.554 0.016 0.000 2.708 208 T HA -0.149 4.201 4.350 0.000 0.000 0.266 208 T C 2.002 176.728 174.700 0.044 0.000 1.037 208 T CA 1.577 63.692 62.100 0.024 0.000 1.146 208 T CB -0.251 68.628 68.868 0.019 0.000 0.865 208 T HN 0.436 nan 8.240 nan 0.000 0.435 209 Q N 0.623 120.471 119.800 0.080 0.000 2.230 209 Q HA 0.179 4.519 4.340 0.000 0.000 0.202 209 Q C 2.366 178.465 176.000 0.164 0.000 0.963 209 Q CA 0.662 56.531 55.803 0.110 0.000 0.866 209 Q CB -0.571 28.250 28.738 0.139 0.000 0.931 209 Q HN 0.500 nan 8.270 nan 0.000 0.452 210 L N -0.360 120.965 121.223 0.170 0.000 2.201 210 L HA -0.126 4.215 4.340 0.000 0.000 0.212 210 L C 2.132 179.043 176.870 0.068 0.000 1.105 210 L CA 0.554 55.472 54.840 0.131 0.000 0.775 210 L CB -0.194 41.884 42.059 0.032 0.000 0.913 210 L HN 0.029 nan 8.230 nan 0.000 0.440 211 V N -0.826 119.115 119.914 0.045 0.000 2.379 211 V HA -0.201 3.919 4.120 0.000 0.000 0.243 211 V C 2.259 178.367 176.094 0.023 0.000 1.035 211 V CA 1.522 63.838 62.300 0.026 0.000 1.035 211 V CB -0.205 31.628 31.823 0.016 0.000 0.673 211 V HN 0.347 nan 8.190 nan 0.000 0.457 212 M N -1.000 118.614 119.600 0.024 0.000 2.216 212 M HA 0.074 4.554 4.480 0.000 0.000 0.264 212 M C 1.033 177.334 176.300 0.003 0.000 1.080 212 M CA 1.466 56.772 55.300 0.011 0.000 1.153 212 M CB 0.194 32.799 32.600 0.008 0.000 1.356 212 M HN 0.041 nan 8.290 nan 0.000 0.432 213 R N 0.133 120.634 120.500 0.000 0.000 2.718 213 R HA 0.207 4.547 4.340 0.000 0.000 0.266 213 R C -2.164 174.118 176.300 -0.030 0.000 1.776 213 R CA -1.024 55.059 56.100 -0.029 0.000 1.567 213 R CB 1.162 31.423 30.300 -0.065 0.000 1.336 213 R HN -0.007 nan 8.270 nan 0.000 0.619 214 P HA -0.160 nan 4.420 nan 0.000 0.223 214 P C 0.689 178.016 177.300 0.045 0.000 1.151 214 P CA 1.012 64.164 63.100 0.086 0.000 0.787 214 P CB 0.366 32.111 31.700 0.075 0.000 0.788 215 E N 1.296 121.489 120.200 -0.013 0.000 2.515 215 E HA -0.171 4.179 4.350 0.000 0.000 0.201 215 E C 1.782 178.334 176.600 -0.080 0.000 1.071 215 E CA 0.498 56.885 56.400 -0.023 0.000 0.880 215 E CB -0.731 28.958 29.700 -0.018 0.000 0.828 215 E HN 0.415 nan 8.360 nan 0.000 0.540 216 R N -0.095 120.279 120.500 -0.209 0.000 2.240 216 R HA 0.009 4.349 4.340 0.000 0.000 0.203 216 R C -0.009 176.052 176.300 -0.400 0.000 1.011 216 R CA 0.239 56.133 56.100 -0.344 0.000 1.007 216 R CB -0.183 29.816 30.300 -0.501 0.000 0.911 216 R HN -0.010 nan 8.270 nan 0.000 0.468 217 Y N 0.266 120.527 120.300 -0.065 0.000 2.334 217 Y HA 0.253 4.803 4.550 0.000 0.000 0.328 217 Y C 0.497 176.401 175.900 0.006 0.000 1.130 217 Y CA -1.182 56.878 58.100 -0.067 0.000 1.163 217 Y CB 1.513 39.901 38.460 -0.120 0.000 1.207 217 Y HN -0.054 nan 8.280 nan 0.000 0.471 218 D N 0.399 120.935 120.400 0.226 0.000 2.855 218 D HA 0.152 4.792 4.640 0.000 0.000 0.257 218 D C -0.746 175.636 176.300 0.137 0.000 1.542 218 D CA 0.652 54.741 54.000 0.149 0.000 1.164 218 D CB 0.313 41.191 40.800 0.129 0.000 1.004 218 D HN 0.179 nan 8.370 nan 0.000 0.293 219 V N 1.790 121.789 119.914 0.141 0.000 2.483 219 V HA 0.447 4.568 4.120 0.000 0.000 0.295 219 V C -0.040 176.124 176.094 0.117 0.000 1.035 219 V CA -0.637 61.723 62.300 0.099 0.000 0.896 219 V CB 1.741 33.605 31.823 0.067 0.000 0.986 219 V HN 0.163 nan 8.190 nan 0.000 0.447 220 I N 4.307 124.911 120.570 0.056 0.000 2.436 220 I HA 0.503 4.673 4.170 0.000 0.000 0.289 220 I C -0.603 175.546 176.117 0.052 0.000 1.010 220 I CA -0.817 60.505 61.300 0.036 0.000 1.098 220 I CB 2.064 40.000 38.000 -0.107 0.000 1.266 220 I HN 0.368 nan 8.210 nan 0.000 0.434 221 V N 5.864 125.838 119.914 0.100 0.000 2.435 221 V HA 0.690 4.810 4.120 0.000 0.000 0.290 221 V C -0.326 175.912 176.094 0.239 0.000 1.030 221 V CA 0.250 62.641 62.300 0.151 0.000 0.881 221 V CB 1.965 33.878 31.823 0.151 0.000 0.983 221 V HN 0.894 nan 8.190 nan 0.000 0.445 222 T N 3.339 118.003 114.554 0.182 0.000 2.787 222 T HA 0.567 4.918 4.350 0.000 0.000 0.297 222 T C -0.190 174.380 174.700 -0.217 0.000 1.221 222 T CA 0.240 62.365 62.100 0.041 0.000 1.006 222 T CB 1.808 70.665 68.868 -0.018 0.000 1.328 222 T HN 1.032 nan 8.240 nan 0.000 0.509 223 T N 0.576 114.836 114.554 -0.491 0.000 2.770 223 T HA 0.431 4.781 4.350 0.000 0.000 0.281 223 T C 0.492 175.065 174.700 -0.212 0.000 0.981 223 T CA -0.764 61.053 62.100 -0.471 0.000 0.955 223 T CB 0.066 68.593 68.868 -0.568 0.000 1.060 223 T HN 0.811 nan 8.240 nan 0.000 0.531 224 N N 0.527 119.138 118.700 -0.148 0.000 2.483 224 N HA 0.331 5.071 4.740 0.000 0.000 0.269 224 N C 0.913 176.377 175.510 -0.076 0.000 1.209 224 N CA -0.284 52.715 53.050 -0.086 0.000 0.969 224 N CB 1.040 39.497 38.487 -0.051 0.000 1.173 224 N HN 1.284 nan 8.380 nan 0.000 0.475 225 L N -2.893 118.295 121.223 -0.058 0.000 3.704 225 L HA -0.279 4.061 4.340 0.000 0.000 0.396 225 L C 0.382 177.220 176.870 -0.055 0.000 0.713 225 L CA 1.613 56.423 54.840 -0.050 0.000 2.823 225 L CB -1.481 40.550 42.059 -0.047 0.000 0.891 225 L HN 0.704 nan 8.230 nan 0.000 0.687 226 L N -0.728 120.453 121.223 -0.069 0.000 2.362 226 L HA 0.479 4.819 4.340 0.000 0.000 0.204 226 L C 2.335 179.164 176.870 -0.068 0.000 1.060 226 L CA 1.226 56.023 54.840 -0.073 0.000 0.827 226 L CB -0.275 41.727 42.059 -0.095 0.000 1.027 226 L HN 0.454 nan 8.230 nan 0.000 0.474 227 G N -0.349 108.410 108.800 -0.069 0.000 2.440 227 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 227 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 227 G C 1.039 175.908 174.900 -0.051 0.000 1.154 227 G CA 1.021 46.087 45.100 -0.058 0.000 0.767 227 G HN 0.325 nan 8.290 nan 0.000 0.552 228 D N 0.542 120.914 120.400 -0.047 0.000 2.084 228 D HA -0.101 4.539 4.640 0.000 0.000 0.194 228 D C 2.411 178.689 176.300 -0.037 0.000 0.990 228 D CA 0.300 54.277 54.000 -0.039 0.000 0.826 228 D CB -0.249 40.529 40.800 -0.036 0.000 0.971 228 D HN 0.135 nan 8.370 nan 0.000 0.453 229 I N 1.042 121.588 120.570 -0.040 0.000 2.163 229 I HA -0.225 3.945 4.170 0.000 0.000 0.243 229 I C 2.338 178.431 176.117 -0.040 0.000 1.085 229 I CA 0.968 62.246 61.300 -0.037 0.000 1.347 229 I CB -0.581 37.396 38.000 -0.037 0.000 1.044 229 I HN 0.029 nan 8.210 nan 0.000 0.408 230 L N -0.405 120.786 121.223 -0.052 0.000 2.046 230 L HA -0.205 4.135 4.340 0.000 0.000 0.208 230 L C 2.544 179.382 176.870 -0.052 0.000 1.077 230 L CA 1.172 55.975 54.840 -0.063 0.000 0.747 230 L CB -0.671 41.334 42.059 -0.090 0.000 0.896 230 L HN 0.110 nan 8.230 nan 0.000 0.432 231 S N -0.585 115.089 115.700 -0.044 0.000 2.402 231 S HA -0.164 4.307 4.470 0.000 0.000 0.229 231 S C 1.531 176.118 174.600 -0.022 0.000 1.021 231 S CA 1.106 59.287 58.200 -0.032 0.000 0.974 231 S CB -0.205 62.977 63.200 -0.029 0.000 0.800 231 S HN 0.438 nan 8.310 nan 0.000 0.484 232 D N 1.148 121.534 120.400 -0.023 0.000 2.183 232 D HA -0.009 4.631 4.640 0.000 0.000 0.203 232 D C 1.902 178.194 176.300 -0.013 0.000 0.969 232 D CA 0.474 54.464 54.000 -0.016 0.000 0.842 232 D CB -0.194 40.596 40.800 -0.017 0.000 0.957 232 D HN 0.313 nan 8.370 nan 0.000 0.484 233 L N 0.732 121.944 121.223 -0.018 0.000 2.056 233 L HA -0.100 4.241 4.340 0.000 0.000 0.207 233 L C 2.329 179.195 176.870 -0.008 0.000 1.078 233 L CA 1.266 56.098 54.840 -0.014 0.000 0.749 233 L CB -0.161 41.886 42.059 -0.020 0.000 0.901 233 L HN -0.089 nan 8.230 nan 0.000 0.433 234 A N 0.156 122.969 122.820 -0.012 0.000 1.908 234 A HA -0.210 4.110 4.320 0.000 0.000 0.218 234 A C 2.424 180.010 177.584 0.003 0.000 1.181 234 A CA 1.791 53.826 52.037 -0.003 0.000 0.627 234 A CB -1.020 17.974 19.000 -0.010 0.000 0.818 234 A HN 0.594 nan 8.150 nan 0.000 0.445 235 A N -0.591 122.229 122.820 0.000 0.000 2.019 235 A HA 0.142 4.463 4.320 0.000 0.000 0.219 235 A C 2.315 179.903 177.584 0.006 0.000 1.164 235 A CA 1.741 53.780 52.037 0.005 0.000 0.644 235 A CB -1.246 17.756 19.000 0.003 0.000 0.805 235 A HN 0.764 nan 8.150 nan 0.000 0.449 236 G N 0.059 108.861 108.800 0.003 0.000 2.432 236 G HA2 -0.127 3.834 3.960 0.000 0.000 0.219 236 G HA3 -0.127 3.834 3.960 0.000 0.000 0.219 236 G C 1.400 176.304 174.900 0.007 0.000 1.135 236 G CA 1.064 46.166 45.100 0.004 0.000 0.767 236 G HN 0.505 nan 8.290 nan 0.000 0.550 237 L N -0.195 121.034 121.223 0.010 0.000 2.313 237 L HA 0.173 4.513 4.340 0.000 0.000 0.214 237 L C 2.210 179.089 176.870 0.014 0.000 1.119 237 L CA 0.288 55.136 54.840 0.013 0.000 0.809 237 L CB -0.187 41.882 42.059 0.017 0.000 0.933 237 L HN 0.093 nan 8.230 nan 0.000 0.449 238 M N -0.092 119.517 119.600 0.015 0.000 2.431 238 M HA 0.292 4.772 4.480 0.000 0.000 0.237 238 M C 1.293 177.603 176.300 0.017 0.000 1.130 238 M CA 0.357 55.667 55.300 0.017 0.000 1.002 238 M CB -0.453 32.159 32.600 0.019 0.000 1.524 238 M HN 0.344 nan 8.290 nan 0.000 0.482 239 G N 1.009 109.817 108.800 0.013 0.000 2.149 239 G HA2 0.002 3.962 3.960 0.000 0.000 0.235 239 G HA3 0.002 3.962 3.960 0.000 0.000 0.235 239 G C 0.517 175.423 174.900 0.009 0.000 1.018 239 G CA 0.316 45.423 45.100 0.011 0.000 0.728 239 G HN 0.992 nan 8.290 nan 0.000 0.508 240 G N -2.075 106.730 108.800 0.009 0.000 2.462 240 G HA2 0.152 4.112 3.960 0.000 0.000 0.685 240 G HA3 0.152 4.112 3.960 0.000 0.000 0.685 240 G C 0.436 175.345 174.900 0.015 0.000 1.295 240 G CA -0.132 44.974 45.100 0.009 0.000 0.941 240 G HN 1.055 nan 8.290 nan 0.000 0.554 241 L N 1.067 122.301 121.223 0.018 0.000 2.554 241 L HA 0.244 4.584 4.340 0.000 0.000 0.226 241 L C 2.733 179.635 176.870 0.054 0.000 1.137 241 L CA 1.176 56.033 54.840 0.027 0.000 0.863 241 L CB -0.110 41.964 42.059 0.025 0.000 0.985 241 L HN 0.805 nan 8.230 nan 0.000 0.451 242 G N -0.398 108.435 108.800 0.055 0.000 2.744 242 G HA2 -0.010 3.950 3.960 0.000 0.000 0.211 242 G HA3 -0.010 3.950 3.960 0.000 0.000 0.211 242 G C 1.252 176.210 174.900 0.096 0.000 1.143 242 G CA 0.163 45.316 45.100 0.089 0.000 0.788 242 G HN 0.322 nan 8.290 nan 0.000 0.534 243 L N 0.131 121.388 121.223 0.056 0.000 2.766 243 L HA 0.424 4.765 4.340 0.000 0.000 0.242 243 L C 1.241 178.132 176.870 0.035 0.000 1.136 243 L CA -0.352 54.514 54.840 0.043 0.000 0.933 243 L CB 0.672 42.749 42.059 0.031 0.000 1.241 243 L HN 0.110 nan 8.230 nan 0.000 0.522 244 A N 1.897 124.732 122.820 0.026 0.000 2.362 244 A HA 0.576 4.896 4.320 0.000 0.000 0.276 244 A C -2.383 175.193 177.584 -0.014 0.000 1.153 244 A CA -1.115 50.927 52.037 0.008 0.000 0.813 244 A CB -0.180 18.822 19.000 0.003 0.000 1.081 244 A HN -0.117 nan 8.150 nan 0.000 0.507 245 P HA 0.464 nan 4.420 nan 0.000 0.282 245 P C -0.513 176.799 177.300 0.021 0.000 1.259 245 P CA -0.282 62.825 63.100 0.011 0.000 0.826 245 P CB 1.711 33.431 31.700 0.034 0.000 1.064 246 S N -0.050 115.674 115.700 0.040 0.000 2.570 246 S HA 0.848 5.318 4.470 0.000 0.000 0.270 246 S C -0.792 173.843 174.600 0.058 0.000 1.149 246 S CA -0.709 57.509 58.200 0.030 0.000 0.837 246 S CB 1.417 64.604 63.200 -0.022 0.000 1.124 246 S HN 0.652 nan 8.310 nan 0.000 0.465 247 G N 0.415 109.185 108.800 -0.051 0.000 2.612 247 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 247 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 247 G C -1.891 172.771 174.900 -0.398 0.000 1.336 247 G CA -0.962 43.918 45.100 -0.367 0.000 0.953 247 G HN 0.753 nan 8.290 nan 0.000 0.482 248 N N -0.035 118.345 118.700 -0.533 0.000 2.399 248 N HA 0.568 5.308 4.740 0.000 0.000 0.280 248 N C -0.925 174.273 175.510 -0.520 0.000 1.008 248 N CA -0.456 52.345 53.050 -0.415 0.000 0.894 248 N CB 2.389 40.693 38.487 -0.306 0.000 1.273 248 N HN 0.330 nan 8.380 nan 0.000 0.486 249 I N 1.288 121.576 120.570 -0.470 0.000 2.436 249 I HA 0.528 4.698 4.170 0.000 0.000 0.289 249 I C 0.766 176.555 176.117 -0.546 0.000 1.010 249 I CA -0.684 60.317 61.300 -0.499 0.000 1.098 249 I CB 1.811 39.560 38.000 -0.418 0.000 1.266 249 I HN 0.518 nan 8.210 nan 0.000 0.434 250 G N 3.191 111.749 108.800 -0.402 0.000 2.828 250 G HA2 0.219 4.179 3.960 0.000 0.000 0.244 250 G HA3 0.219 4.179 3.960 0.000 0.000 0.244 250 G C 0.131 174.944 174.900 -0.145 0.000 1.365 250 G CA -0.179 44.712 45.100 -0.348 0.000 1.041 250 G HN 0.546 nan 8.290 nan 0.000 0.560 251 D N -0.835 119.599 120.400 0.055 0.000 2.289 251 D HA -0.002 4.638 4.640 0.000 0.000 0.207 251 D C 2.390 178.754 176.300 0.107 0.000 0.966 251 D CA 1.752 55.828 54.000 0.127 0.000 0.868 251 D CB 0.360 41.269 40.800 0.181 0.000 0.943 251 D HN 0.426 nan 8.370 nan 0.000 0.514 252 T N -3.653 110.952 114.554 0.085 0.000 3.026 252 T HA 0.128 4.478 4.350 0.000 0.000 0.245 252 T C 1.114 175.888 174.700 0.123 0.000 1.004 252 T CA 0.075 62.229 62.100 0.089 0.000 1.069 252 T CB 1.172 70.073 68.868 0.055 0.000 1.005 252 T HN -0.077 nan 8.240 nan 0.000 0.472 253 T N 0.303 114.909 114.554 0.086 0.000 2.647 253 T HA 0.739 5.090 4.350 0.000 0.000 0.295 253 T C -2.118 172.535 174.700 -0.078 0.000 1.126 253 T CA -0.053 62.105 62.100 0.096 0.000 1.040 253 T CB 1.492 70.394 68.868 0.056 0.000 1.472 253 T HN 0.675 nan 8.240 nan 0.000 0.500 254 A N 0.703 123.416 122.820 -0.178 0.000 2.566 254 A HA 0.694 5.014 4.320 0.000 0.000 0.297 254 A C -1.782 175.559 177.584 -0.404 0.000 1.059 254 A CA -0.463 51.271 52.037 -0.505 0.000 0.691 254 A CB 1.512 19.866 19.000 -1.076 0.000 1.282 254 A HN 0.692 nan 8.150 nan 0.000 0.401 255 V N 1.970 121.558 119.914 -0.544 0.000 2.448 255 V HA 0.620 4.740 4.120 0.000 0.000 0.295 255 V C -1.122 174.649 176.094 -0.538 0.000 1.025 255 V CA -0.250 61.843 62.300 -0.344 0.000 0.859 255 V CB 1.016 32.700 31.823 -0.232 0.000 0.988 255 V HN 0.689 nan 8.190 nan 0.000 0.431 256 F N 3.143 123.062 119.950 -0.052 0.000 2.480 256 F HA 0.752 5.279 4.527 0.000 0.000 0.329 256 F C 0.327 176.140 175.800 0.023 0.000 1.091 256 F CA -0.527 57.450 58.000 -0.038 0.000 0.972 256 F CB 1.897 40.873 39.000 -0.040 0.000 1.150 256 F HN 0.637 nan 8.300 nan 0.000 0.467 257 E N 2.248 122.545 120.200 0.161 0.000 2.378 257 E HA 0.397 4.747 4.350 0.000 0.000 0.283 257 E C -3.355 173.243 176.600 -0.004 0.000 0.979 257 E CA -2.416 54.047 56.400 0.104 0.000 0.795 257 E CB 2.369 32.182 29.700 0.188 0.000 1.221 257 E HN 0.101 nan 8.360 nan 0.000 0.428 258 P HA -0.045 nan 4.420 nan 0.000 0.270 258 P C 0.821 177.947 177.300 -0.290 0.000 1.223 258 P CA -0.389 62.531 63.100 -0.300 0.000 0.785 258 P CB 1.031 32.310 31.700 -0.702 0.000 0.923 259 V N 0.487 120.263 119.914 -0.231 0.000 2.871 259 V HA -0.097 4.023 4.120 0.000 0.000 0.256 259 V C 1.586 177.631 176.094 -0.082 0.000 1.082 259 V CA 0.944 63.176 62.300 -0.113 0.000 1.105 259 V CB -1.750 30.044 31.823 -0.049 0.000 0.713 259 V HN 0.672 nan 8.190 nan 0.000 0.473 260 H N 0.316 119.384 119.070 -0.003 0.000 2.745 260 H HA 0.377 4.933 4.556 0.000 0.000 0.373 260 H C 0.635 175.958 175.328 -0.009 0.000 1.226 260 H CA 0.050 56.090 56.048 -0.013 0.000 1.435 260 H CB 0.836 30.581 29.762 -0.028 0.000 1.461 260 H HN 0.184 nan 8.280 nan 0.000 0.616 261 G N -0.494 108.430 108.800 0.207 0.000 2.535 261 G HA2 0.121 4.081 3.960 0.000 0.000 0.282 261 G HA3 0.121 4.081 3.960 0.000 0.000 0.282 261 G C 1.001 175.980 174.900 0.132 0.000 1.350 261 G CA -0.140 45.036 45.100 0.128 0.000 1.039 261 G HN 0.731 nan 8.290 nan 0.000 0.509 262 S N -1.230 114.506 115.700 0.060 0.000 2.481 262 S HA 0.228 4.698 4.470 0.000 0.000 0.231 262 S C 1.620 176.214 174.600 -0.011 0.000 0.996 262 S CA 1.169 59.381 58.200 0.020 0.000 0.942 262 S CB -0.426 62.788 63.200 0.023 0.000 0.768 262 S HN 2.218 nan 8.310 nan 0.000 0.520 263 A N 2.038 124.846 122.820 -0.021 0.000 2.203 263 A HA -0.085 4.235 4.320 0.000 0.000 0.279 263 A C -0.942 176.624 177.584 -0.029 0.000 1.396 263 A CA 0.562 52.572 52.037 -0.045 0.000 0.747 263 A CB -1.863 17.080 19.000 -0.095 0.000 1.151 263 A HN 0.532 nan 8.150 nan 0.000 0.345 264 P HA -0.060 nan 4.420 nan 0.000 0.226 264 P C 0.983 178.281 177.300 -0.003 0.000 1.153 264 P CA 1.103 64.207 63.100 0.006 0.000 0.777 264 P CB 0.190 31.893 31.700 0.004 0.000 0.794 265 D N 0.250 120.639 120.400 -0.018 0.000 2.092 265 D HA -0.137 4.503 4.640 0.000 0.000 0.193 265 D C 1.546 177.835 176.300 -0.019 0.000 0.994 265 D CA 1.318 55.306 54.000 -0.020 0.000 0.828 265 D CB -0.376 40.407 40.800 -0.029 0.000 0.963 265 D HN 0.330 nan 8.370 nan 0.000 0.450 266 I N -2.190 118.363 120.570 -0.028 0.000 3.889 266 I HA 0.439 4.609 4.170 0.000 0.000 0.332 266 I C 0.317 176.422 176.117 -0.021 0.000 1.493 266 I CA -0.607 60.675 61.300 -0.030 0.000 1.158 266 I CB 0.315 38.286 38.000 -0.049 0.000 1.117 266 I HN -0.259 nan 8.210 nan 0.000 0.411 267 A N 1.385 124.203 122.820 -0.002 0.000 2.401 267 A HA 0.548 4.868 4.320 0.000 0.000 0.259 267 A C 1.495 179.096 177.584 0.028 0.000 1.103 267 A CA 0.468 52.520 52.037 0.024 0.000 0.789 267 A CB -0.166 18.868 19.000 0.056 0.000 1.035 267 A HN 1.079 nan 8.150 nan 0.000 0.491 268 G N 1.641 110.463 108.800 0.036 0.000 2.168 268 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 268 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 268 G C 0.784 175.687 174.900 0.006 0.000 0.977 268 G CA 1.004 46.116 45.100 0.021 0.000 0.659 268 G HN 0.811 nan 8.290 nan 0.000 0.533 269 K N -0.479 119.922 120.400 0.001 0.000 2.308 269 K HA 0.398 4.719 4.320 0.000 0.000 0.197 269 K C 1.778 178.375 176.600 -0.006 0.000 1.049 269 K CA 0.513 56.797 56.287 -0.005 0.000 0.991 269 K CB 0.311 32.804 32.500 -0.011 0.000 0.836 269 K HN 1.291 nan 8.250 nan 0.000 0.500 270 G N 2.499 111.295 108.800 -0.007 0.000 2.171 270 G HA2 -0.170 3.791 3.960 0.000 0.000 0.238 270 G HA3 -0.170 3.791 3.960 0.000 0.000 0.238 270 G C 0.463 175.355 174.900 -0.014 0.000 1.039 270 G CA 0.390 45.486 45.100 -0.006 0.000 0.759 270 G HN 0.364 nan 8.290 nan 0.000 0.501 271 I N -3.030 117.521 120.570 -0.031 0.000 4.403 271 I HA 0.659 4.829 4.170 0.000 0.000 0.331 271 I C 1.089 177.155 176.117 -0.086 0.000 1.327 271 I CA 0.668 61.941 61.300 -0.045 0.000 1.175 271 I CB -0.371 37.607 38.000 -0.037 0.000 1.165 271 I HN 0.696 nan 8.210 nan 0.000 0.413 272 A N 2.848 125.610 122.820 -0.097 0.000 2.540 272 A HA 0.004 4.324 4.320 0.000 0.000 0.239 272 A C 0.303 177.775 177.584 -0.187 0.000 1.061 272 A CA 0.155 52.102 52.037 -0.150 0.000 0.758 272 A CB -0.652 18.254 19.000 -0.156 0.000 0.991 272 A HN 0.650 nan 8.150 nan 0.000 0.502 273 N N 3.255 121.809 118.700 -0.244 0.000 2.431 273 N HA 0.176 4.916 4.740 0.000 0.000 0.265 273 N C -1.548 173.810 175.510 -0.253 0.000 1.184 273 N CA -1.537 51.301 53.050 -0.352 0.000 0.943 273 N CB 0.876 39.157 38.487 -0.343 0.000 1.080 273 N HN 0.410 nan 8.380 nan 0.000 0.477 274 P HA 0.004 nan 4.420 nan 0.000 0.245 274 P C 0.898 178.192 177.300 -0.011 0.000 1.212 274 P CA 0.428 63.487 63.100 -0.069 0.000 0.774 274 P CB 0.289 31.993 31.700 0.006 0.000 0.999 275 T N 1.300 115.799 114.554 -0.091 0.000 2.565 275 T HA -0.250 4.100 4.350 0.000 0.000 0.265 275 T C 2.012 176.747 174.700 0.058 0.000 1.082 275 T CA 2.426 64.550 62.100 0.041 0.000 1.173 275 T CB -1.009 67.863 68.868 0.008 0.000 0.864 275 T HN 0.147 nan 8.240 nan 0.000 0.425 276 A N 1.100 123.952 122.820 0.053 0.000 2.024 276 A HA 0.120 4.441 4.320 0.000 0.000 0.220 276 A C 2.559 180.146 177.584 0.006 0.000 1.164 276 A CA 1.965 54.020 52.037 0.031 0.000 0.643 276 A CB -0.937 18.075 19.000 0.021 0.000 0.806 276 A HN 0.568 nan 8.150 nan 0.000 0.451 277 A N -0.141 122.697 122.820 0.030 0.000 1.898 277 A HA 0.066 4.386 4.320 0.000 0.000 0.214 277 A C 2.052 179.655 177.584 0.031 0.000 1.183 277 A CA 1.246 53.294 52.037 0.018 0.000 0.622 277 A CB -0.494 18.523 19.000 0.027 0.000 0.824 277 A HN 0.459 nan 8.150 nan 0.000 0.444 278 I N -0.099 120.500 120.570 0.048 0.000 2.286 278 I HA -0.235 3.935 4.170 0.000 0.000 0.248 278 I C 2.279 178.415 176.117 0.032 0.000 1.115 278 I CA 0.957 62.287 61.300 0.050 0.000 1.392 278 I CB -0.308 37.744 38.000 0.086 0.000 1.065 278 I HN 0.257 nan 8.210 nan 0.000 0.418 279 L N -0.190 121.055 121.223 0.037 0.000 2.093 279 L HA -0.171 4.169 4.340 0.000 0.000 0.208 279 L C 2.673 179.546 176.870 0.004 0.000 1.085 279 L CA 1.077 55.930 54.840 0.023 0.000 0.755 279 L CB -0.532 41.547 42.059 0.034 0.000 0.904 279 L HN 0.188 nan 8.230 nan 0.000 0.435 280 S N 0.100 115.810 115.700 0.017 0.000 2.368 280 S HA -0.180 4.290 4.470 0.000 0.000 0.225 280 S C 2.186 176.751 174.600 -0.058 0.000 1.030 280 S CA 1.259 59.481 58.200 0.036 0.000 0.999 280 S CB -0.278 62.971 63.200 0.083 0.000 0.844 280 S HN 0.509 nan 8.310 nan 0.000 0.459 281 A N 1.398 124.192 122.820 -0.044 0.000 1.969 281 A HA 0.172 4.492 4.320 0.000 0.000 0.218 281 A C 2.311 179.807 177.584 -0.147 0.000 1.169 281 A CA 1.555 53.542 52.037 -0.083 0.000 0.635 281 A CB -0.918 18.081 19.000 -0.002 0.000 0.810 281 A HN 0.502 nan 8.150 nan 0.000 0.445 282 A N -0.379 122.380 122.820 -0.102 0.000 1.877 282 A HA -0.128 4.192 4.320 0.000 0.000 0.216 282 A C 2.237 179.722 177.584 -0.165 0.000 1.186 282 A CA 1.757 53.733 52.037 -0.101 0.000 0.620 282 A CB -0.572 18.401 19.000 -0.045 0.000 0.822 282 A HN 0.503 nan 8.150 nan 0.000 0.443 283 M N -1.401 118.088 119.600 -0.185 0.000 2.106 283 M HA -0.231 4.249 4.480 0.000 0.000 0.259 283 M C 2.471 178.419 176.300 -0.587 0.000 1.068 283 M CA 2.291 57.452 55.300 -0.232 0.000 1.100 283 M CB -0.377 32.180 32.600 -0.071 0.000 1.351 283 M HN 0.649 nan 8.290 nan 0.000 0.404 284 M N 0.373 119.378 119.600 -0.991 0.000 2.117 284 M HA -0.210 4.270 4.480 0.000 0.000 0.262 284 M C 1.941 177.985 176.300 -0.427 0.000 1.065 284 M CA 1.670 56.254 55.300 -1.193 0.000 1.114 284 M CB -0.071 32.021 32.600 -0.846 0.000 1.361 284 M HN 0.242 nan 8.290 nan 0.000 0.408 285 L N -0.036 121.001 121.223 -0.309 0.000 2.046 285 L HA -0.260 4.080 4.340 0.000 0.000 0.208 285 L C 2.336 179.091 176.870 -0.192 0.000 1.077 285 L CA 1.408 56.102 54.840 -0.243 0.000 0.747 285 L CB -1.048 40.902 42.059 -0.181 0.000 0.896 285 L HN 0.386 nan 8.230 nan 0.000 0.432 286 D N -0.300 120.017 120.400 -0.138 0.000 2.092 286 D HA -0.290 4.350 4.640 0.000 0.000 0.193 286 D C 2.067 178.358 176.300 -0.015 0.000 0.994 286 D CA 1.523 55.485 54.000 -0.064 0.000 0.828 286 D CB -0.144 40.639 40.800 -0.028 0.000 0.963 286 D HN 0.367 nan 8.370 nan 0.000 0.450 287 Y N 1.010 121.247 120.300 -0.104 0.000 2.207 287 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 287 Y C 2.153 178.040 175.900 -0.020 0.000 1.156 287 Y CA 1.427 59.531 58.100 0.007 0.000 1.182 287 Y CB -0.435 38.135 38.460 0.183 0.000 0.979 287 Y HN -0.004 nan 8.280 nan 0.000 0.521 288 L N -0.604 120.489 121.223 -0.218 0.000 2.291 288 L HA 0.036 4.376 4.340 0.000 0.000 0.214 288 L C 2.042 178.741 176.870 -0.285 0.000 1.120 288 L CA 1.171 55.795 54.840 -0.359 0.000 0.799 288 L CB -0.521 41.249 42.059 -0.482 0.000 0.925 288 L HN 0.608 nan 8.230 nan 0.000 0.446 289 G N -1.263 107.412 108.800 -0.207 0.000 2.255 289 G HA2 -0.178 3.782 3.960 0.000 0.000 0.196 289 G HA3 -0.178 3.782 3.960 0.000 0.000 0.196 289 G C 0.266 175.111 174.900 -0.091 0.000 0.998 289 G CA -0.492 44.540 45.100 -0.113 0.000 0.656 289 G HN 0.222 nan 8.290 nan 0.000 0.490 290 E N 1.511 121.615 120.200 -0.159 0.000 2.346 290 E HA 0.201 4.551 4.350 0.000 0.000 0.317 290 E C 1.498 178.047 176.600 -0.086 0.000 1.404 290 E CA -0.036 56.293 56.400 -0.118 0.000 1.534 290 E CB 0.194 29.781 29.700 -0.188 0.000 1.309 290 E HN 0.598 nan 8.360 nan 0.000 0.499 291 K N 0.575 120.942 120.400 -0.055 0.000 2.057 291 K HA -0.124 4.196 4.320 0.000 0.000 0.206 291 K C 1.446 178.029 176.600 -0.027 0.000 1.050 291 K CA 0.835 57.100 56.287 -0.037 0.000 0.935 291 K CB 0.290 32.778 32.500 -0.020 0.000 0.715 291 K HN 0.108 nan 8.250 nan 0.000 0.439 292 E N 0.808 120.995 120.200 -0.021 0.000 2.072 292 E HA -0.133 4.217 4.350 0.000 0.000 0.191 292 E C 2.052 178.642 176.600 -0.018 0.000 0.985 292 E CA 1.094 57.486 56.400 -0.014 0.000 0.801 292 E CB -0.270 29.425 29.700 -0.007 0.000 0.750 292 E HN 0.294 nan 8.360 nan 0.000 0.452 293 A N 1.544 124.349 122.820 -0.025 0.000 1.933 293 A HA -0.061 4.260 4.320 0.000 0.000 0.218 293 A C 2.411 179.974 177.584 -0.035 0.000 1.175 293 A CA 1.986 54.006 52.037 -0.028 0.000 0.628 293 A CB -0.513 18.465 19.000 -0.036 0.000 0.814 293 A HN 0.262 nan 8.150 nan 0.000 0.444 294 A N -0.263 122.528 122.820 -0.048 0.000 1.930 294 A HA -0.115 4.205 4.320 0.000 0.000 0.217 294 A C 2.085 179.652 177.584 -0.028 0.000 1.175 294 A CA 1.757 53.764 52.037 -0.050 0.000 0.627 294 A CB -0.379 18.582 19.000 -0.066 0.000 0.815 294 A HN 0.529 nan 8.150 nan 0.000 0.443 295 K N -0.566 119.822 120.400 -0.020 0.000 2.057 295 K HA -0.117 4.204 4.320 0.000 0.000 0.207 295 K C 2.307 178.903 176.600 -0.007 0.000 1.049 295 K CA 1.536 57.817 56.287 -0.010 0.000 0.931 295 K CB -0.180 32.316 32.500 -0.006 0.000 0.714 295 K HN 0.363 nan 8.250 nan 0.000 0.440 296 R N 0.340 120.834 120.500 -0.009 0.000 2.105 296 R HA -0.115 4.225 4.340 0.000 0.000 0.239 296 R C 2.202 178.499 176.300 -0.006 0.000 1.135 296 R CA 1.235 57.331 56.100 -0.007 0.000 0.967 296 R CB -0.273 30.023 30.300 -0.006 0.000 0.861 296 R HN 0.026 nan 8.270 nan 0.000 0.442 297 V N 0.699 120.609 119.914 -0.007 0.000 2.427 297 V HA -0.226 3.894 4.120 0.000 0.000 0.248 297 V C 2.215 178.311 176.094 0.003 0.000 1.051 297 V CA 1.819 64.118 62.300 -0.002 0.000 1.048 297 V CB -0.438 31.382 31.823 -0.005 0.000 0.666 297 V HN 0.392 nan 8.190 nan 0.000 0.456 298 E N 0.180 120.382 120.200 0.002 0.000 2.051 298 E HA -0.236 4.114 4.350 0.000 0.000 0.192 298 E C 2.356 178.962 176.600 0.010 0.000 0.991 298 E CA 1.214 57.620 56.400 0.010 0.000 0.799 298 E CB -0.032 29.672 29.700 0.008 0.000 0.748 298 E HN 0.487 nan 8.360 nan 0.000 0.449 299 K N -0.063 120.339 120.400 0.003 0.000 2.057 299 K HA -0.150 4.171 4.320 0.000 0.000 0.207 299 K C 2.138 178.734 176.600 -0.008 0.000 1.049 299 K CA 0.991 57.278 56.287 -0.001 0.000 0.931 299 K CB -0.179 32.319 32.500 -0.003 0.000 0.714 299 K HN 0.128 nan 8.250 nan 0.000 0.440 300 A N 0.847 123.661 122.820 -0.011 0.000 1.940 300 A HA -0.145 4.175 4.320 0.000 0.000 0.219 300 A C 2.280 179.843 177.584 -0.034 0.000 1.176 300 A CA 1.615 53.637 52.037 -0.024 0.000 0.631 300 A CB -0.526 18.462 19.000 -0.020 0.000 0.814 300 A HN 0.113 nan 8.150 nan 0.000 0.446 301 V N 0.126 120.037 119.914 -0.004 0.000 2.407 301 V HA -0.167 3.953 4.120 0.000 0.000 0.245 301 V C 2.101 178.208 176.094 0.021 0.000 1.041 301 V CA 2.022 64.336 62.300 0.022 0.000 1.040 301 V CB -0.736 31.132 31.823 0.074 0.000 0.671 301 V HN 0.451 nan 8.190 nan 0.000 0.455 302 D N 0.218 120.629 120.400 0.018 0.000 2.144 302 D HA -0.126 4.514 4.640 0.000 0.000 0.199 302 D C 1.953 178.253 176.300 -0.000 0.000 0.984 302 D CA 1.047 55.058 54.000 0.019 0.000 0.834 302 D CB -0.208 40.602 40.800 0.016 0.000 0.955 302 D HN 0.229 nan 8.370 nan 0.000 0.465 303 L N 0.107 121.317 121.223 -0.021 0.000 2.131 303 L HA -0.114 4.226 4.340 0.000 0.000 0.210 303 L C 2.310 179.142 176.870 -0.063 0.000 1.092 303 L CA 0.918 55.736 54.840 -0.036 0.000 0.759 303 L CB -0.375 41.659 42.059 -0.041 0.000 0.903 303 L HN -0.039 nan 8.230 nan 0.000 0.435 304 V N -1.311 118.540 119.914 -0.105 0.000 2.878 304 V HA -0.106 4.014 4.120 0.000 0.000 0.250 304 V C 2.125 178.154 176.094 -0.108 0.000 1.075 304 V CA 0.703 62.882 62.300 -0.202 0.000 1.096 304 V CB -0.164 31.380 31.823 -0.465 0.000 0.724 304 V HN 0.312 nan 8.190 nan 0.000 0.467 305 L N -0.138 121.087 121.223 0.003 0.000 2.291 305 L HA -0.076 4.264 4.340 0.000 0.000 0.214 305 L C 2.370 179.268 176.870 0.045 0.000 1.120 305 L CA 1.421 56.313 54.840 0.088 0.000 0.799 305 L CB -0.236 41.888 42.059 0.109 0.000 0.925 305 L HN 0.396 nan 8.230 nan 0.000 0.446 306 E N 0.418 120.625 120.200 0.012 0.000 2.162 306 E HA -0.005 4.345 4.350 0.000 0.000 0.193 306 E C 1.326 177.923 176.600 -0.004 0.000 0.953 306 E CA 0.179 56.583 56.400 0.006 0.000 0.849 306 E CB 0.439 30.139 29.700 0.001 0.000 0.810 306 E HN 0.307 nan 8.360 nan 0.000 0.470 307 R N 0.228 120.714 120.500 -0.023 0.000 2.633 307 R HA 0.276 4.616 4.340 0.000 0.000 0.348 307 R C -0.112 176.164 176.300 -0.041 0.000 1.100 307 R CA 0.269 56.351 56.100 -0.029 0.000 1.068 307 R CB 1.315 31.594 30.300 -0.035 0.000 1.351 307 R HN 0.217 nan 8.270 nan 0.000 0.575 308 G N 2.156 110.937 108.800 -0.032 0.000 2.819 308 G HA2 -0.218 3.742 3.960 0.000 0.000 0.682 308 G HA3 -0.218 3.742 3.960 0.000 0.000 0.682 308 G C -2.691 172.161 174.900 -0.081 0.000 1.481 308 G CA -1.058 44.029 45.100 -0.022 0.000 0.904 308 G HN 0.133 nan 8.290 nan 0.000 0.563 309 P HA 0.673 nan 4.420 nan 0.000 0.287 309 P C -0.247 177.157 177.300 0.173 0.000 1.296 309 P CA -0.908 62.229 63.100 0.062 0.000 0.811 309 P CB 0.802 32.541 31.700 0.065 0.000 1.211 310 M N 0.191 119.874 119.600 0.139 0.000 2.336 310 M HA 0.333 4.813 4.480 0.000 0.000 0.342 310 M C 0.337 176.695 176.300 0.098 0.000 1.128 310 M CA -0.287 55.096 55.300 0.137 0.000 1.016 310 M CB 1.776 34.422 32.600 0.076 0.000 1.665 310 M HN 0.355 nan 8.290 nan 0.000 0.445 311 T N -0.274 114.309 114.554 0.048 0.000 2.902 311 T HA 0.400 4.750 4.350 0.000 0.000 0.280 311 T C -2.220 172.463 174.700 -0.029 0.000 0.992 311 T CA -1.809 60.277 62.100 -0.023 0.000 1.015 311 T CB 0.755 69.542 68.868 -0.135 0.000 1.044 311 T HN 0.361 nan 8.240 nan 0.000 0.520 312 P HA -0.161 nan 4.420 nan 0.000 0.218 312 P C 1.279 178.557 177.300 -0.036 0.000 1.146 312 P CA 1.222 64.304 63.100 -0.030 0.000 0.820 312 P CB -0.043 31.636 31.700 -0.035 0.000 0.778 313 D N -0.790 119.577 120.400 -0.055 0.000 2.277 313 D HA -0.089 4.551 4.640 0.000 0.000 0.208 313 D C 1.536 177.817 176.300 -0.033 0.000 0.962 313 D CA 0.876 54.845 54.000 -0.052 0.000 0.865 313 D CB -0.654 40.101 40.800 -0.076 0.000 0.939 313 D HN 0.262 nan 8.370 nan 0.000 0.510 314 L N -0.324 120.883 121.223 -0.026 0.000 2.607 314 L HA 0.313 4.653 4.340 0.000 0.000 0.228 314 L C 0.991 177.867 176.870 0.009 0.000 1.123 314 L CA 0.276 55.115 54.840 -0.002 0.000 0.890 314 L CB 0.235 42.305 42.059 0.017 0.000 1.103 314 L HN 0.168 nan 8.230 nan 0.000 0.468 315 G N 0.434 109.235 108.800 0.002 0.000 2.600 315 G HA2 0.016 3.976 3.960 0.000 0.000 0.251 315 G HA3 0.016 3.976 3.960 0.000 0.000 0.251 315 G C 0.005 174.912 174.900 0.012 0.000 1.142 315 G CA -0.214 44.889 45.100 0.005 0.000 0.994 315 G HN 0.559 nan 8.290 nan 0.000 0.511 316 G N -0.495 108.311 108.800 0.010 0.000 2.753 316 G HA2 0.803 4.763 3.960 0.000 0.000 0.303 316 G HA3 0.803 4.763 3.960 0.000 0.000 0.303 316 G C -0.255 174.651 174.900 0.010 0.000 1.242 316 G CA 0.760 45.870 45.100 0.017 0.000 0.810 316 G HN 0.945 nan 8.290 nan 0.000 0.515 317 D N -1.360 119.050 120.400 0.016 0.000 2.640 317 D HA 0.421 5.061 4.640 0.000 0.000 0.282 317 D C 0.782 177.093 176.300 0.018 0.000 1.558 317 D CA 0.469 54.475 54.000 0.010 0.000 0.820 317 D CB -0.092 40.712 40.800 0.006 0.000 1.243 317 D HN 0.651 nan 8.370 nan 0.000 0.456 318 A N 0.798 123.639 122.820 0.034 0.000 2.327 318 A HA 0.579 4.899 4.320 0.000 0.000 0.255 318 A C 0.899 178.510 177.584 0.044 0.000 1.099 318 A CA 0.264 52.330 52.037 0.048 0.000 0.801 318 A CB 0.112 19.160 19.000 0.080 0.000 1.062 318 A HN 0.339 nan 8.150 nan 0.000 0.496 319 T N -2.452 112.133 114.554 0.052 0.000 2.912 319 T HA 0.418 4.768 4.350 0.000 0.000 0.280 319 T C 1.127 175.863 174.700 0.060 0.000 0.989 319 T CA 0.193 62.316 62.100 0.039 0.000 0.995 319 T CB 0.746 69.633 68.868 0.032 0.000 1.077 319 T HN 0.494 nan 8.240 nan 0.000 0.531 320 T N 0.356 114.927 114.554 0.028 0.000 2.708 320 T HA -0.098 4.253 4.350 0.000 0.000 0.266 320 T C 1.816 176.571 174.700 0.092 0.000 1.037 320 T CA 1.715 63.834 62.100 0.031 0.000 1.146 320 T CB -0.436 68.429 68.868 -0.004 0.000 0.865 320 T HN 0.805 nan 8.240 nan 0.000 0.435 321 E N 1.379 121.618 120.200 0.065 0.000 2.077 321 E HA -0.024 4.327 4.350 0.000 0.000 0.193 321 E C 2.211 178.857 176.600 0.076 0.000 0.989 321 E CA 1.301 57.738 56.400 0.061 0.000 0.800 321 E CB -0.545 29.177 29.700 0.036 0.000 0.746 321 E HN 0.443 nan 8.360 nan 0.000 0.452 322 A N -0.282 122.587 122.820 0.083 0.000 1.898 322 A HA -0.127 4.193 4.320 0.000 0.000 0.216 322 A C 2.202 179.840 177.584 0.089 0.000 1.181 322 A CA 1.299 53.378 52.037 0.070 0.000 0.620 322 A CB -0.982 18.055 19.000 0.062 0.000 0.819 322 A HN 0.441 nan 8.150 nan 0.000 0.442 323 F N 1.459 121.408 119.950 -0.002 0.000 2.126 323 F HA -0.200 4.327 4.527 0.000 0.000 0.299 323 F C 2.551 178.352 175.800 0.000 0.000 1.096 323 F CA 2.303 60.303 58.000 -0.000 0.000 1.255 323 F CB -0.368 38.632 39.000 -0.000 0.000 0.997 323 F HN 0.238 nan 8.300 nan 0.000 0.479 324 T N -0.726 113.956 114.554 0.212 0.000 2.643 324 T HA -0.231 4.119 4.350 0.000 0.000 0.264 324 T C 1.689 176.402 174.700 0.022 0.000 1.045 324 T CA 1.608 63.782 62.100 0.124 0.000 1.155 324 T CB -0.423 68.506 68.868 0.102 0.000 0.863 324 T HN 0.148 nan 8.240 nan 0.000 0.420 325 E N 1.315 121.522 120.200 0.012 0.000 2.204 325 E HA 0.011 4.361 4.350 0.000 0.000 0.195 325 E C 2.117 178.690 176.600 -0.045 0.000 0.990 325 E CA 1.024 57.418 56.400 -0.011 0.000 0.821 325 E CB -0.531 29.168 29.700 -0.002 0.000 0.750 325 E HN 0.460 nan 8.360 nan 0.000 0.477 326 A N -0.217 122.552 122.820 -0.085 0.000 1.877 326 A HA -0.139 4.181 4.320 0.000 0.000 0.216 326 A C 2.463 179.951 177.584 -0.160 0.000 1.186 326 A CA 1.604 53.556 52.037 -0.141 0.000 0.620 326 A CB -0.747 18.118 19.000 -0.226 0.000 0.822 326 A HN 0.187 nan 8.150 nan 0.000 0.443 327 V N -0.402 119.398 119.914 -0.190 0.000 2.295 327 V HA -0.223 3.897 4.120 0.000 0.000 0.246 327 V C 2.587 178.643 176.094 -0.062 0.000 1.049 327 V CA 1.909 64.127 62.300 -0.137 0.000 1.024 327 V CB -0.755 31.013 31.823 -0.092 0.000 0.648 327 V HN 0.364 nan 8.190 nan 0.000 0.447 328 V N -0.073 119.818 119.914 -0.038 0.000 2.287 328 V HA -0.318 3.803 4.120 0.000 0.000 0.248 328 V C 2.404 178.486 176.094 -0.021 0.000 1.053 328 V CA 2.365 64.655 62.300 -0.016 0.000 1.027 328 V CB -0.610 31.210 31.823 -0.005 0.000 0.646 328 V HN 0.622 nan 8.190 nan 0.000 0.447 329 E N -0.272 119.909 120.200 -0.031 0.000 2.152 329 E HA -0.070 4.280 4.350 0.000 0.000 0.192 329 E C 2.253 178.834 176.600 -0.032 0.000 0.983 329 E CA 0.988 57.371 56.400 -0.028 0.000 0.818 329 E CB -0.282 29.400 29.700 -0.030 0.000 0.758 329 E HN 0.601 nan 8.360 nan 0.000 0.467 330 A N 0.960 123.752 122.820 -0.046 0.000 2.015 330 A HA -0.134 4.186 4.320 0.000 0.000 0.219 330 A C 2.080 179.645 177.584 -0.030 0.000 1.163 330 A CA 0.782 52.792 52.037 -0.045 0.000 0.646 330 A CB -0.281 18.679 19.000 -0.067 0.000 0.806 330 A HN 0.221 nan 8.150 nan 0.000 0.448 331 L N -0.633 120.575 121.223 -0.025 0.000 2.156 331 L HA -0.013 4.327 4.340 0.000 0.000 0.208 331 L C 1.981 178.846 176.870 -0.008 0.000 1.095 331 L CA 1.704 56.536 54.840 -0.013 0.000 0.770 331 L CB -0.381 41.674 42.059 -0.006 0.000 0.914 331 L HN 0.119 nan 8.230 nan 0.000 0.439 332 K N -0.387 120.008 120.400 -0.008 0.000 2.152 332 K HA -0.065 4.255 4.320 0.000 0.000 0.206 332 K C 2.061 178.657 176.600 -0.006 0.000 1.048 332 K CA 1.388 57.672 56.287 -0.005 0.000 0.933 332 K CB -0.410 32.087 32.500 -0.005 0.000 0.721 332 K HN 0.407 nan 8.250 nan 0.000 0.447 333 S N 0.982 116.676 115.700 -0.010 0.000 2.383 333 S HA -0.042 4.428 4.470 0.000 0.000 0.227 333 S C 1.344 175.940 174.600 -0.008 0.000 1.026 333 S CA 0.750 58.944 58.200 -0.010 0.000 0.981 333 S CB -0.064 63.128 63.200 -0.014 0.000 0.818 333 S HN 0.115 nan 8.310 nan 0.000 0.472 334 L N 0.000 121.218 121.223 -0.008 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 334 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502