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 3n23_1_B DATA FIRST_RESID 27 DATA SEQUENCE RTGGSWFKIL LFYVIFYGCL AGIFIGTIQV MLLTISEFKP TYQDRVAPPG DATA SEQUENCE LTQIPQSQKT EISFRPNDPQ SYESYVVSIV RFLEKYKDLA QKDDMIFEDc DATA SEQUENCE GNVPSELKER GEYNNERGER KVcRFRLEWL GNcXXXXXXX XGYKDGKPcV DATA SEQUENCE IIKLNRVLGF KPKPPKNESL ETYPVMKYNP YVLPVHcTGX XXXXKEKVGT DATA SEQUENCE MEYFGLGGYP GFPLQYYPYY GKLLQPKYLQ PLMAVQFTNL TMDTEIRIEc DATA SEQUENCE KAYGENIGYS EKDRFQGRFD VKIEVKS 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.362 176.300 0.103 0.000 0.893 27 R CA 0.000 56.165 56.100 0.109 0.000 0.921 27 R CB 0.000 30.358 30.300 0.097 0.000 0.687 28 T N -0.516 114.089 114.554 0.085 0.000 2.902 28 T HA 0.885 5.235 4.350 -0.000 0.000 0.283 28 T C 0.405 175.225 174.700 0.199 0.000 1.009 28 T CA -0.361 61.760 62.100 0.035 0.000 1.051 28 T CB 2.114 70.902 68.868 -0.133 0.000 0.999 28 T HN 0.485 nan 8.240 nan 0.000 0.474 29 G N -1.056 107.851 108.800 0.177 0.000 2.498 29 G HA2 0.588 4.548 3.960 -0.000 0.000 0.312 29 G HA3 0.588 4.548 3.960 -0.000 0.000 0.312 29 G C 0.836 175.852 174.900 0.193 0.000 1.230 29 G CA -0.421 44.842 45.100 0.271 0.000 0.968 29 G HN 1.706 nan 8.290 nan 0.000 0.481 30 G N -0.247 108.689 108.800 0.227 0.000 2.302 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 30 G C 1.586 176.584 174.900 0.163 0.000 0.995 30 G CA 1.669 46.862 45.100 0.155 0.000 0.622 30 G HN 2.009 nan 8.290 nan 0.000 0.538 31 S N -1.541 114.246 115.700 0.144 0.000 2.524 31 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 31 S C 1.610 176.265 174.600 0.093 0.000 0.986 31 S CA 0.769 59.015 58.200 0.077 0.000 0.911 31 S CB -0.305 62.873 63.200 -0.036 0.000 0.805 31 S HN 0.536 nan 8.310 nan 0.000 0.501 32 W N 1.332 122.674 121.300 0.070 0.000 2.321 32 W HA -0.018 4.642 4.660 -0.000 0.000 0.306 32 W C 1.857 178.433 176.519 0.096 0.000 1.217 32 W CA 1.011 58.392 57.345 0.060 0.000 1.257 32 W CB -0.550 28.945 29.460 0.059 0.000 1.145 32 W HN 0.440 nan 8.180 nan 0.000 0.509 33 F N 1.375 121.470 119.950 0.242 0.000 2.365 33 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 33 F C 2.008 177.882 175.800 0.124 0.000 1.090 33 F CA 1.559 59.655 58.000 0.160 0.000 1.408 33 F CB -0.216 38.853 39.000 0.116 0.000 1.060 33 F HN -0.228 nan 8.300 nan 0.000 0.534 34 K N -0.303 120.204 120.400 0.178 0.000 2.103 34 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 34 K C 1.888 178.503 176.600 0.025 0.000 1.052 34 K CA 1.400 57.733 56.287 0.078 0.000 0.945 34 K CB -0.198 32.335 32.500 0.055 0.000 0.722 34 K HN 0.271 nan 8.250 nan 0.000 0.443 35 I N 1.538 122.112 120.570 0.006 0.000 2.162 35 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 35 I C 2.221 178.410 176.117 0.120 0.000 1.076 35 I CA 1.091 62.412 61.300 0.035 0.000 1.353 35 I CB -0.374 37.549 38.000 -0.129 0.000 1.063 35 I HN 0.005 nan 8.210 nan 0.000 0.408 36 L N -0.284 120.960 121.223 0.036 0.000 1.997 36 L HA -0.290 4.049 4.340 -0.000 0.000 0.216 36 L C 2.563 179.412 176.870 -0.036 0.000 1.074 36 L CA 1.607 56.450 54.840 0.004 0.000 0.763 36 L CB -0.799 41.248 42.059 -0.019 0.000 0.890 36 L HN 0.283 nan 8.230 nan 0.000 0.434 37 L N -1.280 119.816 121.223 -0.211 0.000 2.131 37 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 37 L C 2.478 179.355 176.870 0.012 0.000 1.092 37 L CA 1.061 55.776 54.840 -0.208 0.000 0.759 37 L CB -0.156 41.666 42.059 -0.395 0.000 0.903 37 L HN 0.162 nan 8.230 nan 0.000 0.435 38 F N -0.350 119.574 119.950 -0.043 0.000 2.022 38 F HA -0.282 4.245 4.527 0.000 0.000 0.293 38 F C 2.171 177.984 175.800 0.021 0.000 1.142 38 F CA 1.768 59.756 58.000 -0.019 0.000 1.177 38 F CB -0.737 38.244 39.000 -0.032 0.000 0.982 38 F HN -0.028 nan 8.300 nan 0.000 0.473 39 Y N 0.462 120.705 120.300 -0.095 0.000 2.114 39 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 39 Y C 2.620 178.446 175.900 -0.123 0.000 1.165 39 Y CA 1.703 59.660 58.100 -0.237 0.000 1.148 39 Y CB -1.473 36.880 38.460 -0.178 0.000 0.972 39 Y HN -0.042 nan 8.280 nan 0.000 0.504 40 V N 0.675 120.662 119.914 0.123 0.000 2.233 40 V HA -0.329 3.790 4.120 -0.000 0.000 0.252 40 V C 1.625 177.738 176.094 0.032 0.000 1.063 40 V CA 2.034 64.383 62.300 0.082 0.000 1.032 40 V CB -0.631 31.212 31.823 0.033 0.000 0.645 40 V HN 0.355 nan 8.190 nan 0.000 0.446 41 I N -1.182 119.372 120.570 -0.027 0.000 3.837 41 I HA 0.115 4.285 4.170 -0.000 0.000 0.332 41 I C 0.977 177.034 176.117 -0.100 0.000 1.484 41 I CA 0.396 61.666 61.300 -0.050 0.000 1.223 41 I CB -0.250 37.727 38.000 -0.039 0.000 1.257 41 I HN 0.361 nan 8.210 nan 0.000 0.421 42 F N 0.411 120.168 119.950 -0.322 0.000 2.212 42 F HA 0.135 4.662 4.527 -0.000 0.000 0.262 42 F C 1.767 177.456 175.800 -0.184 0.000 0.906 42 F CA 0.388 58.128 58.000 -0.435 0.000 1.127 42 F CB -0.122 38.315 39.000 -0.939 0.000 1.178 42 F HN -0.095 nan 8.300 nan 0.000 0.779 43 Y N 1.050 121.182 120.300 -0.280 0.000 2.241 43 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 43 Y C 2.571 178.346 175.900 -0.208 0.000 1.166 43 Y CA 0.678 58.616 58.100 -0.271 0.000 1.203 43 Y CB -0.651 37.807 38.460 -0.002 0.000 0.977 43 Y HN 0.355 nan 8.280 nan 0.000 0.529 44 G N -0.798 108.016 108.800 0.024 0.000 2.440 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 44 G C 1.524 176.393 174.900 -0.052 0.000 1.154 44 G CA 1.356 46.455 45.100 -0.003 0.000 0.767 44 G HN 0.451 nan 8.290 nan 0.000 0.552 45 C N -0.111 119.120 119.300 -0.115 0.000 2.507 45 C HA 0.318 4.778 4.460 -0.000 0.000 0.280 45 C C 2.771 177.673 174.990 -0.145 0.000 1.345 45 C CA -0.262 58.688 59.018 -0.114 0.000 1.736 45 C CB -0.956 26.718 27.740 -0.110 0.000 2.060 45 C HN 0.383 nan 8.230 nan 0.000 0.498 46 L N 1.424 122.484 121.223 -0.271 0.000 2.042 46 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 46 L C 2.882 179.702 176.870 -0.083 0.000 1.076 46 L CA 1.949 56.640 54.840 -0.248 0.000 0.749 46 L CB -0.759 41.045 42.059 -0.426 0.000 0.893 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 A N -0.125 122.660 122.820 -0.057 0.000 1.972 47 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 47 A C 2.338 179.954 177.584 0.054 0.000 1.169 47 A CA 1.552 53.609 52.037 0.034 0.000 0.635 47 A CB -1.030 17.979 19.000 0.016 0.000 0.810 47 A HN 0.478 nan 8.150 nan 0.000 0.446 48 G N 0.305 109.105 108.800 -0.000 0.000 2.421 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 48 G C 1.486 176.381 174.900 -0.008 0.000 1.171 48 G CA 1.252 46.346 45.100 -0.010 0.000 0.775 48 G HN 0.481 nan 8.290 nan 0.000 0.543 49 I N -0.318 120.251 120.570 -0.002 0.000 2.252 49 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 49 I C 2.372 178.510 176.117 0.035 0.000 1.102 49 I CA 0.765 62.067 61.300 0.004 0.000 1.385 49 I CB -0.275 37.725 38.000 -0.000 0.000 1.064 49 I HN 0.168 nan 8.210 nan 0.000 0.414 50 F N 1.532 121.443 119.950 -0.066 0.000 2.171 50 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 50 F C 2.176 177.947 175.800 -0.048 0.000 1.090 50 F CA 1.542 59.507 58.000 -0.057 0.000 1.293 50 F CB -0.229 38.732 39.000 -0.066 0.000 1.013 50 F HN -0.074 nan 8.300 nan 0.000 0.486 51 I N -0.122 120.321 120.570 -0.211 0.000 2.333 51 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 51 I C 2.778 178.763 176.117 -0.220 0.000 1.106 51 I CA 1.049 62.175 61.300 -0.291 0.000 1.411 51 I CB -1.377 36.554 38.000 -0.115 0.000 1.082 51 I HN 0.273 nan 8.210 nan 0.000 0.420 52 G N 1.322 110.046 108.800 -0.127 0.000 2.631 52 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.219 52 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.219 52 G C 1.741 176.571 174.900 -0.117 0.000 1.214 52 G CA 2.274 47.316 45.100 -0.096 0.000 0.785 52 G HN 0.449 nan 8.290 nan 0.000 0.596 53 T N -0.105 114.376 114.554 -0.122 0.000 2.665 53 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 53 T C 2.359 176.961 174.700 -0.163 0.000 1.035 53 T CA 1.565 63.595 62.100 -0.116 0.000 1.151 53 T CB -0.375 68.441 68.868 -0.087 0.000 0.862 53 T HN 0.049 nan 8.240 nan 0.000 0.438 54 I N 1.855 122.258 120.570 -0.279 0.000 2.145 54 I HA -0.193 3.977 4.170 -0.000 0.000 0.244 54 I C 2.894 178.899 176.117 -0.186 0.000 1.075 54 I CA 1.550 62.672 61.300 -0.297 0.000 1.332 54 I CB -0.633 37.071 38.000 -0.493 0.000 1.033 54 I HN 0.295 nan 8.210 nan 0.000 0.410 55 Q N -0.399 119.302 119.800 -0.164 0.000 2.170 55 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 55 Q C 2.460 178.404 176.000 -0.093 0.000 0.976 55 Q CA 1.916 57.650 55.803 -0.115 0.000 0.858 55 Q CB -0.621 28.058 28.738 -0.098 0.000 0.907 55 Q HN 0.634 nan 8.270 nan 0.000 0.433 56 V N -2.135 117.725 119.914 -0.090 0.000 2.407 56 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 56 V C 1.909 177.961 176.094 -0.070 0.000 1.041 56 V CA 1.052 63.309 62.300 -0.071 0.000 1.040 56 V CB -0.372 31.415 31.823 -0.061 0.000 0.671 56 V HN 0.140 nan 8.190 nan 0.000 0.455 57 M N -0.227 119.327 119.600 -0.076 0.000 2.562 57 M HA 0.164 4.644 4.480 -0.000 0.000 0.257 57 M C 2.098 178.354 176.300 -0.073 0.000 1.099 57 M CA 1.151 56.411 55.300 -0.067 0.000 1.099 57 M CB -0.789 31.775 32.600 -0.061 0.000 1.427 57 M HN 0.395 nan 8.290 nan 0.000 0.489 58 L N -0.432 120.741 121.223 -0.083 0.000 2.291 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 58 L C 2.026 178.847 176.870 -0.081 0.000 1.120 58 L CA 0.428 55.219 54.840 -0.082 0.000 0.799 58 L CB -0.315 41.693 42.059 -0.085 0.000 0.925 58 L HN 0.238 nan 8.230 nan 0.000 0.446 59 L N -0.298 120.879 121.223 -0.076 0.000 2.558 59 L HA 0.027 4.367 4.340 -0.000 0.000 0.225 59 L C 1.251 178.075 176.870 -0.075 0.000 1.128 59 L CA 0.961 55.757 54.840 -0.073 0.000 0.868 59 L CB -0.178 41.843 42.059 -0.063 0.000 1.006 59 L HN 0.170 nan 8.230 nan 0.000 0.454 60 T N -0.944 113.563 114.554 -0.077 0.000 3.444 60 T HA 0.552 4.902 4.350 -0.000 0.000 0.265 60 T C -0.272 174.370 174.700 -0.097 0.000 1.537 60 T CA -0.404 61.648 62.100 -0.081 0.000 1.530 60 T CB -0.773 68.053 68.868 -0.070 0.000 0.958 60 T HN 0.210 nan 8.240 nan 0.000 0.684 61 I N -2.304 118.201 120.570 -0.110 0.000 2.775 61 I HA 0.707 4.877 4.170 -0.000 0.000 0.295 61 I C -0.211 175.815 176.117 -0.151 0.000 1.287 61 I CA -1.262 59.963 61.300 -0.125 0.000 1.029 61 I CB 1.850 39.783 38.000 -0.111 0.000 1.282 61 I HN 0.173 nan 8.210 nan 0.000 0.426 62 S N 2.461 118.061 115.700 -0.167 0.000 2.596 62 S HA 0.203 4.673 4.470 -0.000 0.000 0.260 62 S C 0.776 175.190 174.600 -0.309 0.000 1.336 62 S CA 0.231 58.288 58.200 -0.238 0.000 0.993 62 S CB 0.933 64.029 63.200 -0.173 0.000 0.923 62 S HN 0.828 nan 8.310 nan 0.000 0.567 63 E N 0.752 120.609 120.200 -0.572 0.000 2.190 63 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 63 E C 1.355 177.760 176.600 -0.325 0.000 0.978 63 E CA 0.831 56.926 56.400 -0.509 0.000 0.839 63 E CB -0.077 29.187 29.700 -0.727 0.000 0.787 63 E HN 0.819 nan 8.360 nan 0.000 0.473 64 F N 0.793 120.718 119.950 -0.041 0.000 2.473 64 F HA 0.181 4.708 4.527 -0.000 0.000 0.294 64 F C 1.178 176.908 175.800 -0.117 0.000 1.103 64 F CA 0.056 58.033 58.000 -0.039 0.000 1.442 64 F CB 0.471 39.477 39.000 0.011 0.000 1.097 64 F HN -0.241 nan 8.300 nan 0.000 0.547 65 K N 1.428 121.815 120.400 -0.022 0.000 2.535 65 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 65 K C -3.031 173.489 176.600 -0.134 0.000 0.942 65 K CA -2.049 54.153 56.287 -0.141 0.000 0.798 65 K CB 2.060 34.398 32.500 -0.270 0.000 1.267 65 K HN -0.304 nan 8.250 nan 0.000 0.434 66 P HA -0.022 nan 4.420 nan 0.000 0.271 66 P C 0.550 177.770 177.300 -0.133 0.000 1.220 66 P CA -0.038 63.004 63.100 -0.098 0.000 0.768 66 P CB 1.386 33.052 31.700 -0.057 0.000 0.848 67 T N 1.631 116.083 114.554 -0.170 0.000 2.881 67 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 67 T C 0.120 174.577 174.700 -0.405 0.000 1.068 67 T CA 1.200 63.114 62.100 -0.310 0.000 1.131 67 T CB -0.595 68.040 68.868 -0.389 0.000 0.871 67 T HN 0.422 nan 8.240 nan 0.000 0.479 68 Y N 0.059 120.322 120.300 -0.062 0.000 2.425 68 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 68 Y C 0.757 176.619 175.900 -0.064 0.000 0.969 68 Y CA -1.079 56.987 58.100 -0.058 0.000 1.052 68 Y CB 2.310 40.742 38.460 -0.048 0.000 1.215 68 Y HN 0.022 nan 8.280 nan 0.000 0.451 69 Q N 0.395 120.264 119.800 0.114 0.000 2.040 69 Q HA 0.028 4.368 4.340 -0.000 0.000 0.212 69 Q C 0.353 176.347 176.000 -0.011 0.000 0.766 69 Q CA 0.083 55.897 55.803 0.018 0.000 0.967 69 Q CB 0.560 29.282 28.738 -0.027 0.000 1.202 69 Q HN 0.861 nan 8.270 nan 0.000 0.446 70 D N 0.145 120.552 120.400 0.011 0.000 2.384 70 D HA -0.152 4.488 4.640 -0.000 0.000 0.222 70 D C 1.644 177.909 176.300 -0.059 0.000 0.976 70 D CA 0.524 54.505 54.000 -0.031 0.000 0.915 70 D CB 0.227 41.007 40.800 -0.034 0.000 0.896 70 D HN -0.076 nan 8.370 nan 0.000 0.523 71 R N 0.255 120.723 120.500 -0.054 0.000 2.173 71 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 71 R C 1.518 177.776 176.300 -0.070 0.000 1.035 71 R CA 0.658 56.721 56.100 -0.062 0.000 1.004 71 R CB -0.080 30.189 30.300 -0.051 0.000 0.917 71 R HN 0.378 nan 8.270 nan 0.000 0.462 72 V N -1.586 118.279 119.914 -0.082 0.000 3.342 72 V HA 0.335 4.455 4.120 -0.000 0.000 0.322 72 V C 1.943 177.934 176.094 -0.172 0.000 1.370 72 V CA 0.254 62.485 62.300 -0.114 0.000 1.170 72 V CB -0.283 31.474 31.823 -0.110 0.000 1.101 72 V HN 0.006 nan 8.190 nan 0.000 0.442 73 A N 1.686 124.417 122.820 -0.148 0.000 1.870 73 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 73 A C -0.738 176.702 177.584 -0.239 0.000 1.224 73 A CA 1.921 53.854 52.037 -0.173 0.000 0.650 73 A CB -1.883 17.049 19.000 -0.114 0.000 0.836 73 A HN 0.640 nan 8.150 nan 0.000 0.454 74 P HA 0.384 nan 4.420 nan 0.000 0.287 74 P C -2.569 174.596 177.300 -0.224 0.000 1.307 74 P CA -1.523 61.450 63.100 -0.212 0.000 0.777 74 P CB 0.889 32.490 31.700 -0.164 0.000 0.883 75 P HA 0.224 nan 4.420 nan 0.000 0.270 75 P C 0.170 177.392 177.300 -0.131 0.000 1.223 75 P CA 0.095 63.049 63.100 -0.243 0.000 0.785 75 P CB 0.600 32.147 31.700 -0.255 0.000 0.923 76 G N 1.353 110.103 108.800 -0.083 0.000 2.544 76 G HA2 0.476 4.436 3.960 -0.000 0.000 0.313 76 G HA3 0.476 4.436 3.960 -0.000 0.000 0.313 76 G C -1.405 173.478 174.900 -0.029 0.000 1.316 76 G CA -0.347 44.733 45.100 -0.034 0.000 0.944 76 G HN 0.358 nan 8.290 nan 0.000 0.489 77 L N 2.449 123.595 121.223 -0.128 0.000 2.342 77 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 77 L C 1.057 177.867 176.870 -0.099 0.000 1.095 77 L CA 0.041 54.730 54.840 -0.252 0.000 0.843 77 L CB 0.875 42.521 42.059 -0.688 0.000 1.201 77 L HN 0.502 nan 8.230 nan 0.000 0.445 78 T N 3.404 118.153 114.554 0.324 0.000 2.934 78 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 78 T C -0.389 174.729 174.700 0.696 0.000 1.005 78 T CA -0.438 61.984 62.100 0.536 0.000 1.041 78 T CB 1.030 70.068 68.868 0.282 0.000 1.042 78 T HN 0.631 nan 8.240 nan 0.000 0.505 79 Q N 1.673 121.695 119.800 0.371 0.000 2.337 79 Q HA 0.472 4.812 4.340 -0.000 0.000 0.266 79 Q C 1.172 177.043 176.000 -0.214 0.000 1.023 79 Q CA -0.592 55.169 55.803 -0.070 0.000 0.829 79 Q CB 1.488 30.083 28.738 -0.238 0.000 1.306 79 Q HN 0.773 nan 8.270 nan 0.000 0.449 80 I N 0.730 121.044 120.570 -0.426 0.000 2.202 80 I HA 0.107 4.277 4.170 -0.000 0.000 0.242 80 I C -1.375 174.592 176.117 -0.250 0.000 1.091 80 I CA -0.101 60.753 61.300 -0.743 0.000 1.368 80 I CB -1.198 36.383 38.000 -0.698 0.000 1.058 80 I HN 0.403 nan 8.210 nan 0.000 0.410 81 P HA -0.023 nan 4.420 nan 0.000 0.264 81 P C -0.583 176.781 177.300 0.106 0.000 1.229 81 P CA 0.221 63.331 63.100 0.016 0.000 0.780 81 P CB 0.276 31.938 31.700 -0.062 0.000 0.808 82 Q N 3.184 123.084 119.800 0.168 0.000 2.388 82 Q HA 0.070 4.410 4.340 -0.000 0.000 0.246 82 Q C -0.496 175.605 176.000 0.168 0.000 1.246 82 Q CA 0.131 56.029 55.803 0.158 0.000 0.895 82 Q CB -0.092 28.727 28.738 0.134 0.000 1.510 82 Q HN 0.429 nan 8.270 nan 0.000 0.503 83 S N 3.336 119.146 115.700 0.183 0.000 2.400 83 S HA 0.094 4.564 4.470 -0.000 0.000 0.295 83 S C 0.813 175.507 174.600 0.158 0.000 1.113 83 S CA -0.688 57.638 58.200 0.210 0.000 1.064 83 S CB 1.222 64.522 63.200 0.168 0.000 0.990 83 S HN 0.566 nan 8.310 nan 0.000 0.502 84 Q N 3.252 123.132 119.800 0.133 0.000 2.065 84 Q HA -0.218 4.122 4.340 -0.000 0.000 0.213 84 Q C 0.562 176.620 176.000 0.096 0.000 1.012 84 Q CA 1.778 57.634 55.803 0.087 0.000 0.876 84 Q CB -0.309 28.472 28.738 0.071 0.000 0.954 84 Q HN 0.729 nan 8.270 nan 0.000 0.413 85 K N -0.287 120.179 120.400 0.111 0.000 3.165 85 K HA 0.155 4.475 4.320 -0.000 0.000 0.206 85 K C -0.768 175.909 176.600 0.128 0.000 1.123 85 K CA 0.596 56.949 56.287 0.111 0.000 0.978 85 K CB 1.140 33.691 32.500 0.085 0.000 0.749 85 K HN 0.355 nan 8.250 nan 0.000 0.454 86 T N -1.327 113.322 114.554 0.157 0.000 4.595 86 T HA -0.224 4.126 4.350 -0.000 0.000 0.311 86 T C -0.446 174.300 174.700 0.076 0.000 1.052 86 T CA 1.471 63.656 62.100 0.143 0.000 2.205 86 T CB -2.227 66.723 68.868 0.136 0.000 1.872 86 T HN 0.620 nan 8.240 nan 0.000 0.961 87 E N 0.553 120.807 120.200 0.089 0.000 2.314 87 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 87 E C -0.277 176.366 176.600 0.071 0.000 0.884 87 E CA -1.639 54.796 56.400 0.058 0.000 0.753 87 E CB 1.854 31.596 29.700 0.070 0.000 1.213 87 E HN 0.546 nan 8.360 nan 0.000 0.432 88 I N 1.586 122.126 120.570 -0.049 0.000 2.833 88 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 88 I C -0.155 175.940 176.117 -0.036 0.000 1.287 88 I CA -0.735 60.407 61.300 -0.263 0.000 1.046 88 I CB 1.138 38.799 38.000 -0.566 0.000 1.612 88 I HN 0.382 nan 8.210 nan 0.000 0.585 89 S N 5.006 120.794 115.700 0.146 0.000 2.499 89 S HA 0.811 5.281 4.470 -0.000 0.000 0.279 89 S C -0.593 174.246 174.600 0.398 0.000 1.219 89 S CA -0.189 58.129 58.200 0.196 0.000 1.062 89 S CB 0.670 63.945 63.200 0.126 0.000 0.978 89 S HN 0.447 nan 8.310 nan 0.000 0.489 90 F N 1.702 121.682 119.950 0.049 0.000 2.769 90 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 90 F C -1.560 174.288 175.800 0.080 0.000 1.146 90 F CA -1.270 56.808 58.000 0.129 0.000 0.934 90 F CB 0.824 39.962 39.000 0.230 0.000 1.283 90 F HN 0.475 nan 8.300 nan 0.000 0.443 91 R N 2.390 122.899 120.500 0.014 0.000 2.229 91 R HA 0.383 4.723 4.340 -0.000 0.000 0.328 91 R C -2.305 173.970 176.300 -0.041 0.000 1.009 91 R CA -1.606 54.432 56.100 -0.104 0.000 0.864 91 R CB 1.274 31.595 30.300 0.035 0.000 1.085 91 R HN 0.381 nan 8.270 nan 0.000 0.453 92 P HA -0.151 nan 4.420 nan 0.000 0.218 92 P C 0.321 177.685 177.300 0.106 0.000 1.148 92 P CA 1.144 64.196 63.100 -0.080 0.000 0.822 92 P CB 0.290 31.898 31.700 -0.152 0.000 0.784 93 N N -0.984 117.754 118.700 0.064 0.000 2.494 93 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 93 N C -0.137 175.440 175.510 0.112 0.000 1.076 93 N CA 0.931 54.026 53.050 0.076 0.000 0.908 93 N CB -0.402 38.105 38.487 0.034 0.000 0.967 93 N HN 0.175 nan 8.380 nan 0.000 0.449 94 D N -0.797 119.705 120.400 0.170 0.000 2.217 94 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 94 D C -1.530 174.861 176.300 0.152 0.000 1.054 94 D CA -1.825 52.259 54.000 0.140 0.000 0.838 94 D CB 2.020 42.894 40.800 0.122 0.000 1.162 94 D HN -0.061 nan 8.370 nan 0.000 0.472 95 P HA -0.046 nan 4.420 nan 0.000 0.217 95 P C 0.876 177.911 177.300 -0.443 0.000 1.154 95 P CA 1.015 64.012 63.100 -0.172 0.000 0.841 95 P CB 0.473 32.129 31.700 -0.074 0.000 0.788 96 Q N -0.925 118.747 119.800 -0.213 0.000 2.444 96 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 96 Q C 1.745 177.675 176.000 -0.116 0.000 0.948 96 Q CA 0.272 55.964 55.803 -0.185 0.000 0.946 96 Q CB -0.352 28.335 28.738 -0.085 0.000 1.027 96 Q HN 0.100 nan 8.270 nan 0.000 0.513 97 S N 0.024 115.708 115.700 -0.028 0.000 2.607 97 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 97 S C 0.278 175.134 174.600 0.427 0.000 0.969 97 S CA 0.330 58.666 58.200 0.227 0.000 0.927 97 S CB 0.063 63.479 63.200 0.360 0.000 0.772 97 S HN 0.578 nan 8.310 nan 0.000 0.533 98 Y N -1.639 118.773 120.300 0.187 0.000 2.898 98 Y HA 0.522 5.071 4.550 -0.000 0.000 0.249 98 Y C 0.685 176.604 175.900 0.033 0.000 1.108 98 Y CA -0.815 57.357 58.100 0.120 0.000 1.184 98 Y CB -0.825 37.558 38.460 -0.128 0.000 1.245 98 Y HN 0.122 nan 8.280 nan 0.000 0.611 99 E N 0.948 121.057 120.200 -0.152 0.000 2.150 99 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 99 E C 1.978 178.533 176.600 -0.075 0.000 0.985 99 E CA 1.376 57.706 56.400 -0.116 0.000 0.814 99 E CB 0.226 29.853 29.700 -0.121 0.000 0.752 99 E HN 0.461 nan 8.360 nan 0.000 0.466 100 S N -0.612 115.003 115.700 -0.142 0.000 2.368 100 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 100 S C 1.706 176.165 174.600 -0.235 0.000 1.030 100 S CA 1.055 59.114 58.200 -0.235 0.000 0.999 100 S CB -0.386 62.574 63.200 -0.400 0.000 0.844 100 S HN 0.472 nan 8.310 nan 0.000 0.459 101 Y N 0.775 121.046 120.300 -0.049 0.000 2.439 101 Y HA 0.055 4.605 4.550 -0.000 0.000 0.292 101 Y C 2.345 178.174 175.900 -0.119 0.000 1.130 101 Y CA 0.540 58.580 58.100 -0.100 0.000 1.254 101 Y CB -0.127 38.214 38.460 -0.198 0.000 1.000 101 Y HN 0.147 nan 8.280 nan 0.000 0.554 102 V N -1.402 118.544 119.914 0.054 0.000 2.379 102 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 102 V C 2.151 178.275 176.094 0.050 0.000 1.035 102 V CA 1.107 63.425 62.300 0.030 0.000 1.035 102 V CB -0.616 31.275 31.823 0.113 0.000 0.673 102 V HN 0.174 nan 8.190 nan 0.000 0.457 103 V N 1.437 121.373 119.914 0.037 0.000 2.219 103 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 103 V C 2.777 178.912 176.094 0.068 0.000 1.053 103 V CA 2.772 65.097 62.300 0.041 0.000 1.009 103 V CB -1.205 30.620 31.823 0.003 0.000 0.636 103 V HN 0.752 nan 8.190 nan 0.000 0.445 104 S N 1.556 117.301 115.700 0.076 0.000 2.370 104 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 104 S C 2.010 176.798 174.600 0.313 0.000 1.033 104 S CA 1.870 60.168 58.200 0.163 0.000 1.011 104 S CB -0.984 62.339 63.200 0.205 0.000 0.852 104 S HN 0.730 nan 8.310 nan 0.000 0.457 105 I N -0.068 120.611 120.570 0.182 0.000 2.454 105 I HA -0.045 4.125 4.170 -0.000 0.000 0.254 105 I C 2.109 178.358 176.117 0.220 0.000 1.156 105 I CA 0.875 62.253 61.300 0.131 0.000 1.433 105 I CB -0.790 37.068 38.000 -0.236 0.000 1.082 105 I HN 0.162 nan 8.210 nan 0.000 0.432 106 V N 2.016 122.050 119.914 0.201 0.000 2.244 106 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 106 V C 2.876 179.082 176.094 0.188 0.000 1.042 106 V CA 2.172 64.609 62.300 0.227 0.000 1.006 106 V CB -0.773 31.153 31.823 0.173 0.000 0.641 106 V HN 0.424 nan 8.190 nan 0.000 0.446 107 R N -0.610 119.960 120.500 0.116 0.000 2.094 107 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 107 R C 2.206 178.519 176.300 0.022 0.000 1.137 107 R CA 2.200 58.304 56.100 0.006 0.000 0.943 107 R CB -0.707 29.515 30.300 -0.131 0.000 0.850 107 R HN 0.438 nan 8.270 nan 0.000 0.433 108 F N 0.599 120.623 119.950 0.122 0.000 2.250 108 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 108 F C 1.991 177.957 175.800 0.275 0.000 1.077 108 F CA 1.115 59.221 58.000 0.177 0.000 1.348 108 F CB -0.072 39.038 39.000 0.183 0.000 1.040 108 F HN -0.012 nan 8.300 nan 0.000 0.509 109 L N -1.249 120.228 121.223 0.423 0.000 2.408 109 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 109 L C 1.887 178.939 176.870 0.303 0.000 1.081 109 L CA 0.379 55.477 54.840 0.431 0.000 0.840 109 L CB -0.448 41.815 42.059 0.341 0.000 1.002 109 L HN -0.010 nan 8.230 nan 0.000 0.468 110 E N 0.857 121.171 120.200 0.190 0.000 2.331 110 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 110 E C 1.761 178.407 176.600 0.076 0.000 1.008 110 E CA 0.925 57.391 56.400 0.110 0.000 0.843 110 E CB 0.053 29.794 29.700 0.068 0.000 0.761 110 E HN 0.459 nan 8.360 nan 0.000 0.507 111 K N -0.144 120.292 120.400 0.060 0.000 2.076 111 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 111 K C 1.169 177.717 176.600 -0.088 0.000 1.051 111 K CA 0.893 57.139 56.287 -0.069 0.000 0.949 111 K CB -0.057 32.315 32.500 -0.214 0.000 0.726 111 K HN 0.177 nan 8.250 nan 0.000 0.443 112 Y N 2.124 122.496 120.300 0.119 0.000 2.519 112 Y HA 0.037 4.587 4.550 -0.000 0.000 0.311 112 Y C 0.233 176.166 175.900 0.054 0.000 1.207 112 Y CA -0.022 58.153 58.100 0.124 0.000 1.289 112 Y CB -0.247 38.335 38.460 0.204 0.000 1.059 112 Y HN -0.178 nan 8.280 nan 0.000 0.507 113 K N 1.038 121.509 120.400 0.118 0.000 2.524 113 K HA -0.116 4.204 4.320 -0.000 0.000 0.279 113 K C 0.167 176.762 176.600 -0.008 0.000 0.993 113 K CA 0.440 56.756 56.287 0.049 0.000 1.030 113 K CB 0.578 33.092 32.500 0.022 0.000 0.891 113 K HN 0.287 nan 8.250 nan 0.000 0.488 114 D N 2.056 122.440 120.400 -0.026 0.000 2.350 114 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 114 D C 1.444 177.699 176.300 -0.075 0.000 0.968 114 D CA 0.795 54.755 54.000 -0.066 0.000 0.894 114 D CB 0.128 40.888 40.800 -0.066 0.000 0.909 114 D HN 0.391 nan 8.370 nan 0.000 0.520 115 L N -0.331 120.861 121.223 -0.051 0.000 2.249 115 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 115 L C 2.346 179.190 176.870 -0.043 0.000 1.090 115 L CA 0.488 55.304 54.840 -0.040 0.000 0.802 115 L CB -0.298 41.749 42.059 -0.021 0.000 0.947 115 L HN -0.032 nan 8.230 nan 0.000 0.453 116 A N 0.628 123.418 122.820 -0.051 0.000 1.930 116 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 116 A C 1.126 178.658 177.584 -0.087 0.000 1.175 116 A CA 0.878 52.893 52.037 -0.037 0.000 0.627 116 A CB -0.373 18.614 19.000 -0.022 0.000 0.815 116 A HN 0.568 nan 8.150 nan 0.000 0.443 117 Q N -0.811 118.826 119.800 -0.272 0.000 2.462 117 Q HA 0.602 4.942 4.340 -0.000 0.000 0.247 117 Q C -0.647 175.173 176.000 -0.299 0.000 1.044 117 Q CA -0.476 54.977 55.803 -0.583 0.000 0.803 117 Q CB 1.335 29.126 28.738 -1.579 0.000 1.190 117 Q HN 0.379 nan 8.270 nan 0.000 0.507 118 K N 0.409 120.748 120.400 -0.102 0.000 2.353 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 118 K C -0.265 176.347 176.600 0.020 0.000 1.191 118 K CA 0.048 56.310 56.287 -0.041 0.000 0.897 118 K CB 0.606 33.096 32.500 -0.016 0.000 1.283 118 K HN 0.478 nan 8.250 nan 0.000 0.477 119 D N 2.539 122.980 120.400 0.068 0.000 2.256 119 D HA 0.025 4.665 4.640 -0.000 0.000 0.250 119 D C -0.021 176.366 176.300 0.144 0.000 1.093 119 D CA -0.041 54.011 54.000 0.087 0.000 0.882 119 D CB 1.304 42.150 40.800 0.076 0.000 1.185 119 D HN 0.056 nan 8.370 nan 0.000 0.437 120 D N 0.825 121.293 120.400 0.113 0.000 2.292 120 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 120 D C 0.620 176.992 176.300 0.121 0.000 0.994 120 D CA 1.063 55.138 54.000 0.124 0.000 0.897 120 D CB 0.064 40.906 40.800 0.071 0.000 0.907 120 D HN 0.314 nan 8.370 nan 0.000 0.467 121 M N 0.885 120.549 119.600 0.106 0.000 2.077 121 M HA 0.247 4.727 4.480 -0.000 0.000 0.348 121 M C 0.697 177.075 176.300 0.130 0.000 1.252 121 M CA -0.384 54.961 55.300 0.076 0.000 1.096 121 M CB 0.584 33.213 32.600 0.049 0.000 1.568 121 M HN -0.053 nan 8.290 nan 0.000 0.456 122 I N -0.712 119.898 120.570 0.068 0.000 3.376 122 I HA 0.435 4.605 4.170 -0.000 0.000 0.347 122 I C -0.951 175.034 176.117 -0.219 0.000 1.453 122 I CA -0.281 60.972 61.300 -0.078 0.000 1.044 122 I CB -0.286 37.628 38.000 -0.144 0.000 1.668 122 I HN 0.168 nan 8.210 nan 0.000 0.490 123 F N 1.135 121.101 119.950 0.026 0.000 2.509 123 F HA 0.620 5.147 4.527 -0.000 0.000 0.334 123 F C 0.417 176.228 175.800 0.018 0.000 1.060 123 F CA -0.491 57.527 58.000 0.030 0.000 0.997 123 F CB 1.436 40.464 39.000 0.046 0.000 1.271 123 F HN 0.134 nan 8.300 nan 0.000 0.488 124 E N 0.291 120.635 120.200 0.241 0.000 2.294 124 E HA 0.144 4.494 4.350 -0.000 0.000 0.272 124 E C -1.837 174.841 176.600 0.129 0.000 0.896 124 E CA -0.665 55.809 56.400 0.123 0.000 0.802 124 E CB 1.479 31.200 29.700 0.035 0.000 1.267 124 E HN 0.507 nan 8.360 nan 0.000 0.406 125 D N 2.699 123.165 120.400 0.110 0.000 2.482 125 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 125 D C -0.106 176.242 176.300 0.080 0.000 1.242 125 D CA 0.265 54.331 54.000 0.110 0.000 1.097 125 D CB -0.186 40.668 40.800 0.091 0.000 1.109 125 D HN 0.281 nan 8.370 nan 0.000 0.510 126 c N 1.508 120.144 118.600 0.060 0.000 2.820 126 c HA 0.276 4.846 4.570 -0.000 0.000 0.359 126 c C 1.834 175.946 174.090 0.037 0.000 1.357 126 c CA -0.884 55.439 56.329 -0.011 0.000 2.197 126 c CB -0.096 42.326 42.510 -0.147 0.000 2.569 126 c HN 0.665 nan 8.230 nan 0.000 0.753 127 G N 1.600 110.400 108.800 -0.001 0.000 2.225 127 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.245 127 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.245 127 G C 0.656 175.606 174.900 0.084 0.000 1.249 127 G CA -0.003 45.119 45.100 0.036 0.000 0.919 127 G HN 0.823 nan 8.290 nan 0.000 0.486 128 N N 0.509 119.303 118.700 0.156 0.000 2.586 128 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 128 N C 0.814 176.353 175.510 0.048 0.000 1.085 128 N CA 0.445 53.661 53.050 0.277 0.000 0.921 128 N CB 0.127 38.849 38.487 0.391 0.000 0.954 128 N HN 0.316 nan 8.380 nan 0.000 0.448 129 V N -0.462 119.476 119.914 0.040 0.000 3.105 129 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 129 V C -2.404 173.724 176.094 0.057 0.000 1.282 129 V CA -2.104 60.217 62.300 0.034 0.000 1.065 129 V CB 1.917 33.849 31.823 0.182 0.000 1.136 129 V HN -0.205 nan 8.190 nan 0.000 0.469 130 P HA 0.160 nan 4.420 nan 0.000 0.266 130 P C -0.544 176.860 177.300 0.173 0.000 1.419 130 P CA 0.437 63.645 63.100 0.181 0.000 1.112 130 P CB -0.021 31.871 31.700 0.320 0.000 1.438 131 S N 2.687 118.382 115.700 -0.007 0.000 2.566 131 S HA 0.453 4.923 4.470 -0.000 0.000 0.277 131 S C 0.066 174.266 174.600 -0.665 0.000 1.150 131 S CA -0.635 57.428 58.200 -0.228 0.000 1.032 131 S CB 0.562 63.660 63.200 -0.170 0.000 1.157 131 S HN 0.354 nan 8.310 nan 0.000 0.507 132 E N -0.075 119.665 120.200 -0.767 0.000 2.212 132 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 132 E C -0.981 175.440 176.600 -0.298 0.000 0.956 132 E CA -1.017 54.848 56.400 -0.891 0.000 0.825 132 E CB 0.625 29.885 29.700 -0.734 0.000 1.167 132 E HN 0.490 nan 8.360 nan 0.000 0.400 133 L N 1.409 122.570 121.223 -0.104 0.000 2.464 133 L HA 0.291 4.631 4.340 -0.000 0.000 0.264 133 L C 0.368 177.228 176.870 -0.016 0.000 1.199 133 L CA -0.109 54.731 54.840 -0.001 0.000 0.818 133 L CB 0.140 42.264 42.059 0.108 0.000 1.102 133 L HN 0.442 nan 8.230 nan 0.000 0.473 134 K N 1.865 122.260 120.400 -0.009 0.000 2.740 134 K HA 0.196 4.516 4.320 -0.000 0.000 0.246 134 K C -1.145 175.449 176.600 -0.012 0.000 1.021 134 K CA -0.442 55.832 56.287 -0.022 0.000 1.021 134 K CB 1.419 33.884 32.500 -0.058 0.000 1.233 134 K HN 0.586 nan 8.250 nan 0.000 0.497 135 E N 2.104 122.323 120.200 0.031 0.000 2.868 135 E HA -0.126 4.224 4.350 -0.000 0.000 0.246 135 E C -0.192 176.388 176.600 -0.034 0.000 0.962 135 E CA 0.719 57.157 56.400 0.063 0.000 0.955 135 E CB 0.180 29.918 29.700 0.064 0.000 0.903 135 E HN 0.135 nan 8.360 nan 0.000 0.524 136 R N 3.576 123.968 120.500 -0.180 0.000 4.071 136 R HA 0.238 4.578 4.340 -0.000 0.000 0.220 136 R C 0.831 176.994 176.300 -0.228 0.000 1.614 136 R CA 0.127 56.040 56.100 -0.311 0.000 1.505 136 R CB 0.007 29.981 30.300 -0.544 0.000 1.384 136 R HN 0.818 nan 8.270 nan 0.000 0.758 137 G N 1.267 110.020 108.800 -0.079 0.000 2.498 137 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 137 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 137 G C -0.298 174.599 174.900 -0.004 0.000 1.170 137 G CA -0.172 44.902 45.100 -0.044 0.000 0.944 137 G HN 0.476 nan 8.290 nan 0.000 0.567 138 E N -1.703 118.469 120.200 -0.047 0.000 2.538 138 E HA 0.594 4.944 4.350 -0.000 0.000 0.232 138 E C -0.807 175.627 176.600 -0.278 0.000 0.830 138 E CA -0.782 55.519 56.400 -0.165 0.000 0.916 138 E CB 0.846 30.504 29.700 -0.070 0.000 1.567 138 E HN 0.384 nan 8.360 nan 0.000 0.389 139 Y N 0.972 121.185 120.300 -0.144 0.000 2.960 139 Y HA 0.275 4.825 4.550 -0.000 0.000 0.393 139 Y C -0.321 175.275 175.900 -0.507 0.000 1.118 139 Y CA -0.490 57.453 58.100 -0.260 0.000 1.850 139 Y CB -0.243 38.092 38.460 -0.209 0.000 1.827 139 Y HN 0.113 nan 8.280 nan 0.000 0.463 140 N N 0.197 118.655 118.700 -0.403 0.000 2.362 140 N HA 0.121 4.861 4.740 -0.000 0.000 0.299 140 N C -0.157 175.006 175.510 -0.579 0.000 1.170 140 N CA -0.673 52.032 53.050 -0.575 0.000 0.825 140 N CB 1.003 39.353 38.487 -0.229 0.000 1.299 140 N HN 0.280 nan 8.380 nan 0.000 0.502 141 N N 0.641 119.046 118.700 -0.492 0.000 2.378 141 N HA 0.042 4.782 4.740 -0.000 0.000 0.243 141 N C -0.135 175.334 175.510 -0.069 0.000 1.137 141 N CA 0.078 53.029 53.050 -0.164 0.000 0.862 141 N CB 0.412 38.944 38.487 0.076 0.000 1.116 141 N HN 0.471 nan 8.380 nan 0.000 0.499 142 E N -0.283 119.860 120.200 -0.095 0.000 2.285 142 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 142 E C 0.509 177.081 176.600 -0.046 0.000 0.997 142 E CA 0.630 57.000 56.400 -0.050 0.000 0.845 142 E CB 0.608 30.278 29.700 -0.050 0.000 0.782 142 E HN 0.296 nan 8.360 nan 0.000 0.491 143 R N -0.370 120.091 120.500 -0.064 0.000 3.024 143 R HA 0.430 4.770 4.340 -0.000 0.000 0.224 143 R C 0.636 176.904 176.300 -0.053 0.000 1.490 143 R CA -0.486 55.580 56.100 -0.057 0.000 1.057 143 R CB 0.533 30.791 30.300 -0.071 0.000 1.723 143 R HN 0.009 nan 8.270 nan 0.000 0.520 144 G N -0.011 108.758 108.800 -0.051 0.000 2.514 144 G HA2 0.013 3.973 3.960 -0.000 0.000 0.245 144 G HA3 0.013 3.973 3.960 -0.000 0.000 0.245 144 G C -0.666 174.203 174.900 -0.051 0.000 1.488 144 G CA -0.390 44.685 45.100 -0.041 0.000 1.063 144 G HN 0.465 nan 8.290 nan 0.000 0.557 145 E N 1.308 121.482 120.200 -0.043 0.000 2.159 145 E HA 0.074 4.424 4.350 -0.000 0.000 0.272 145 E C 0.037 176.584 176.600 -0.089 0.000 1.138 145 E CA -0.314 56.057 56.400 -0.048 0.000 0.915 145 E CB 0.502 30.181 29.700 -0.035 0.000 1.028 145 E HN 0.141 nan 8.360 nan 0.000 0.423 146 R N 3.185 123.613 120.500 -0.120 0.000 2.500 146 R HA -0.061 4.279 4.340 -0.000 0.000 0.281 146 R C 0.382 176.577 176.300 -0.174 0.000 0.953 146 R CA 0.452 56.427 56.100 -0.208 0.000 1.108 146 R CB -0.126 29.970 30.300 -0.340 0.000 0.901 146 R HN 0.284 nan 8.270 nan 0.000 0.410 147 K N 1.727 122.018 120.400 -0.181 0.000 2.469 147 K HA 0.067 4.387 4.320 -0.000 0.000 0.274 147 K C -0.119 176.396 176.600 -0.141 0.000 0.983 147 K CA 0.044 56.239 56.287 -0.153 0.000 0.974 147 K CB 0.661 33.087 32.500 -0.125 0.000 0.913 147 K HN 0.239 nan 8.250 nan 0.000 0.493 148 V N 3.511 123.308 119.914 -0.195 0.000 2.407 148 V HA 0.086 4.206 4.120 -0.000 0.000 0.291 148 V C 0.107 176.158 176.094 -0.072 0.000 1.018 148 V CA -0.995 61.199 62.300 -0.176 0.000 0.842 148 V CB 1.482 33.049 31.823 -0.427 0.000 0.996 148 V HN 0.844 nan 8.190 nan 0.000 0.426 149 c N 5.607 124.210 118.600 0.005 0.000 2.657 149 c HA 0.260 4.830 4.570 -0.000 0.000 0.420 149 c C 1.387 175.711 174.090 0.391 0.000 1.323 149 c CA -0.386 55.978 56.329 0.059 0.000 1.894 149 c CB -0.596 41.686 42.510 -0.380 0.000 2.681 149 c HN 0.844 nan 8.230 nan 0.000 0.613 150 R N 0.807 121.578 120.500 0.452 0.000 2.652 150 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 150 R C -0.838 175.850 176.300 0.647 0.000 1.162 150 R CA -0.213 56.179 56.100 0.486 0.000 1.199 150 R CB 0.439 30.901 30.300 0.270 0.000 1.166 150 R HN 0.628 nan 8.270 nan 0.000 0.597 151 F N 0.001 120.145 119.950 0.323 0.000 2.767 151 F HA 0.254 4.781 4.527 -0.000 0.000 0.341 151 F C -1.059 174.939 175.800 0.330 0.000 1.192 151 F CA -0.529 57.690 58.000 0.365 0.000 1.127 151 F CB 1.089 40.246 39.000 0.262 0.000 1.388 151 F HN 0.258 nan 8.300 nan 0.000 0.574 152 R N 6.301 126.791 120.500 -0.016 0.000 2.265 152 R HA 0.388 4.728 4.340 -0.000 0.000 0.314 152 R C 1.060 177.210 176.300 -0.250 0.000 1.053 152 R CA -0.634 55.372 56.100 -0.158 0.000 0.931 152 R CB 1.185 31.244 30.300 -0.402 0.000 1.024 152 R HN 0.816 nan 8.270 nan 0.000 0.457 153 L N 2.473 123.632 121.223 -0.106 0.000 2.351 153 L HA -0.236 4.104 4.340 -0.000 0.000 0.220 153 L C 1.478 178.262 176.870 -0.144 0.000 1.127 153 L CA 1.480 56.278 54.840 -0.071 0.000 0.786 153 L CB -0.186 41.871 42.059 -0.003 0.000 0.914 153 L HN 0.701 nan 8.230 nan 0.000 0.443 154 E N -1.051 118.996 120.200 -0.255 0.000 2.152 154 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 154 E C 1.873 178.305 176.600 -0.280 0.000 0.983 154 E CA 1.052 57.270 56.400 -0.303 0.000 0.818 154 E CB -0.127 29.324 29.700 -0.415 0.000 0.758 154 E HN 0.466 nan 8.360 nan 0.000 0.467 155 W N 0.854 122.001 121.300 -0.255 0.000 2.359 155 W HA -0.128 4.532 4.660 -0.000 0.000 0.275 155 W C 0.288 176.755 176.519 -0.088 0.000 1.217 155 W CA 0.145 57.349 57.345 -0.235 0.000 1.196 155 W CB 0.005 29.147 29.460 -0.530 0.000 1.129 155 W HN -0.002 nan 8.180 nan 0.000 0.566 156 L N 1.151 122.432 121.223 0.097 0.000 2.475 156 L HA 0.376 4.716 4.340 -0.000 0.000 0.253 156 L C 1.168 177.991 176.870 -0.078 0.000 1.137 156 L CA -0.842 54.045 54.840 0.079 0.000 1.058 156 L CB -0.722 41.355 42.059 0.030 0.000 1.382 156 L HN -0.204 nan 8.230 nan 0.000 0.416 157 G N 0.416 109.244 108.800 0.047 0.000 2.670 157 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.233 157 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.233 157 G C 0.622 175.110 174.900 -0.686 0.000 1.251 157 G CA -0.047 45.016 45.100 -0.062 0.000 0.849 157 G HN 0.903 nan 8.290 nan 0.000 0.588 158 N N -2.072 116.391 118.700 -0.396 0.000 2.604 158 N HA -0.313 4.426 4.740 -0.000 0.000 0.246 158 N C 0.321 175.555 175.510 -0.460 0.000 1.190 158 N CA 1.104 53.909 53.050 -0.409 0.000 0.738 158 N CB -1.372 36.919 38.487 -0.327 0.000 1.125 158 N HN 0.955 nan 8.380 nan 0.000 0.561 169 Y N 1.761 122.088 120.300 0.044 0.000 2.326 169 Y HA 0.582 5.132 4.550 -0.000 0.000 0.324 169 Y C 1.047 176.965 175.900 0.030 0.000 1.291 169 Y CA -0.387 57.722 58.100 0.015 0.000 1.348 169 Y CB 0.843 39.305 38.460 0.003 0.000 1.294 169 Y HN 0.152 nan 8.280 nan 0.000 0.525 170 K N 1.551 122.044 120.400 0.156 0.000 2.319 170 K HA -0.064 4.256 4.320 -0.000 0.000 0.265 170 K C 0.216 176.845 176.600 0.049 0.000 1.000 170 K CA 0.110 56.447 56.287 0.082 0.000 0.943 170 K CB 0.533 33.059 32.500 0.044 0.000 0.950 170 K HN 0.921 nan 8.250 nan 0.000 0.485 171 D N 2.966 123.383 120.400 0.028 0.000 2.338 171 D HA -0.056 4.584 4.640 -0.000 0.000 0.224 171 D C 1.545 177.839 176.300 -0.009 0.000 0.967 171 D CA 0.921 54.883 54.000 -0.064 0.000 0.896 171 D CB -0.781 40.024 40.800 0.007 0.000 1.028 171 D HN 0.709 nan 8.370 nan 0.000 0.493 172 G N 0.624 109.426 108.800 0.002 0.000 2.631 172 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 172 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 172 G C 0.583 175.487 174.900 0.007 0.000 1.214 172 G CA 1.043 46.138 45.100 -0.008 0.000 0.785 172 G HN 0.304 nan 8.290 nan 0.000 0.596 173 K N 0.988 121.408 120.400 0.032 0.000 2.752 173 K HA 0.404 4.724 4.320 -0.000 0.000 0.199 173 K C -2.703 173.922 176.600 0.042 0.000 1.069 173 K CA -2.021 54.296 56.287 0.051 0.000 1.033 173 K CB 2.178 34.718 32.500 0.066 0.000 1.229 173 K HN 0.036 nan 8.250 nan 0.000 0.572 174 P HA -0.143 nan 4.420 nan 0.000 0.263 174 P C -0.176 177.091 177.300 -0.055 0.000 1.168 174 P CA -0.098 62.956 63.100 -0.076 0.000 0.759 174 P CB 0.483 32.050 31.700 -0.222 0.000 0.782 175 c N 4.549 123.110 118.600 -0.066 0.000 2.482 175 c HA 0.259 4.829 4.570 -0.000 0.000 0.378 175 c C 0.139 174.158 174.090 -0.118 0.000 1.284 175 c CA 0.096 56.392 56.329 -0.055 0.000 1.826 175 c CB -1.115 41.395 42.510 0.001 0.000 2.473 175 c HN 0.263 nan 8.230 nan 0.000 0.562 176 V N 8.370 128.234 119.914 -0.083 0.000 2.380 176 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 176 V C 0.159 176.188 176.094 -0.109 0.000 1.015 176 V CA -0.293 61.925 62.300 -0.137 0.000 0.834 176 V CB 1.071 32.788 31.823 -0.176 0.000 1.009 176 V HN 0.802 nan 8.190 nan 0.000 0.428 177 I N 6.062 126.562 120.570 -0.117 0.000 2.532 177 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 177 I C -0.046 176.016 176.117 -0.092 0.000 1.014 177 I CA -0.194 61.069 61.300 -0.062 0.000 1.340 177 I CB 1.285 39.267 38.000 -0.031 0.000 1.422 177 I HN 0.689 nan 8.210 nan 0.000 0.528 178 I N 3.143 123.732 120.570 0.032 0.000 2.947 178 I HA 0.634 4.804 4.170 -0.000 0.000 0.314 178 I C -0.896 175.414 176.117 0.322 0.000 1.028 178 I CA -0.907 60.507 61.300 0.190 0.000 1.077 178 I CB 1.905 40.157 38.000 0.419 0.000 1.274 178 I HN 0.791 nan 8.210 nan 0.000 0.485 179 K N 2.890 123.558 120.400 0.448 0.000 2.532 179 K HA 0.547 4.867 4.320 -0.000 0.000 0.265 179 K C -2.288 174.460 176.600 0.246 0.000 0.948 179 K CA -0.744 55.755 56.287 0.354 0.000 0.842 179 K CB 2.963 35.594 32.500 0.217 0.000 1.392 179 K HN 0.701 nan 8.250 nan 0.000 0.436 180 L N 2.721 123.953 121.223 0.016 0.000 2.317 180 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 180 L C -0.840 176.019 176.870 -0.017 0.000 1.024 180 L CA -0.373 54.377 54.840 -0.150 0.000 0.810 180 L CB 1.396 43.121 42.059 -0.557 0.000 1.240 180 L HN 0.597 nan 8.230 nan 0.000 0.427 181 N N 3.535 122.229 118.700 -0.010 0.000 2.497 181 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 181 N C -0.415 175.100 175.510 0.008 0.000 1.171 181 N CA 0.066 53.118 53.050 0.004 0.000 0.948 181 N CB 0.507 38.983 38.487 -0.018 0.000 1.069 181 N HN 0.466 nan 8.380 nan 0.000 0.460 182 R N 0.971 121.467 120.500 -0.006 0.000 2.585 182 R HA 0.183 4.523 4.340 -0.000 0.000 0.275 182 R C -0.698 175.652 176.300 0.083 0.000 1.018 182 R CA 0.251 56.333 56.100 -0.030 0.000 1.072 182 R CB 0.341 30.481 30.300 -0.267 0.000 0.953 182 R HN 0.218 nan 8.270 nan 0.000 0.419 183 V N 5.511 125.560 119.914 0.227 0.000 2.559 183 V HA 0.116 4.236 4.120 -0.000 0.000 0.289 183 V C 0.038 176.296 176.094 0.272 0.000 1.036 183 V CA -0.754 61.637 62.300 0.151 0.000 0.887 183 V CB 1.566 33.330 31.823 -0.099 0.000 1.022 183 V HN 0.648 nan 8.190 nan 0.000 0.442 184 L N 4.560 125.887 121.223 0.174 0.000 2.628 184 L HA 0.173 4.513 4.340 -0.000 0.000 0.274 184 L C 1.562 178.485 176.870 0.088 0.000 1.209 184 L CA 1.875 56.759 54.840 0.072 0.000 0.930 184 L CB -0.061 41.937 42.059 -0.103 0.000 1.183 184 L HN 1.094 nan 8.230 nan 0.000 0.492 185 G N 3.596 112.509 108.800 0.188 0.000 2.184 185 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 185 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 185 G C 0.153 175.202 174.900 0.248 0.000 0.975 185 G CA -0.248 44.984 45.100 0.220 0.000 0.642 185 G HN 0.509 nan 8.290 nan 0.000 0.536 186 F N 2.294 122.285 119.950 0.068 0.000 2.571 186 F HA 0.465 4.992 4.527 -0.000 0.000 0.384 186 F C 0.833 176.619 175.800 -0.023 0.000 1.058 186 F CA -0.532 57.461 58.000 -0.010 0.000 1.200 186 F CB 0.422 39.380 39.000 -0.070 0.000 1.077 186 F HN 0.051 nan 8.300 nan 0.000 0.558 187 K N 8.101 128.336 120.400 -0.275 0.000 2.432 187 K HA 0.295 4.615 4.320 -0.000 0.000 0.226 187 K C -2.511 173.716 176.600 -0.621 0.000 1.057 187 K CA -1.744 54.341 56.287 -0.337 0.000 1.034 187 K CB 0.763 33.218 32.500 -0.075 0.000 1.561 187 K HN 0.323 nan 8.250 nan 0.000 0.492 188 P HA -0.051 nan 4.420 nan 0.000 0.265 188 P C -1.000 176.114 177.300 -0.310 0.000 1.193 188 P CA 0.086 62.701 63.100 -0.809 0.000 0.765 188 P CB 0.469 31.725 31.700 -0.740 0.000 0.823 189 K N 4.684 124.974 120.400 -0.184 0.000 2.575 189 K HA 0.354 4.674 4.320 -0.000 0.000 0.236 189 K C -2.554 174.030 176.600 -0.026 0.000 0.976 189 K CA -1.975 54.267 56.287 -0.074 0.000 0.985 189 K CB 1.106 33.574 32.500 -0.054 0.000 1.198 189 K HN 0.278 nan 8.250 nan 0.000 0.464 190 P HA -0.030 nan 4.420 nan 0.000 0.265 190 P C -2.355 174.962 177.300 0.029 0.000 1.187 190 P CA -0.828 62.295 63.100 0.038 0.000 0.766 190 P CB -0.208 31.522 31.700 0.050 0.000 0.820 191 P HA -0.008 nan 4.420 nan 0.000 0.266 191 P C -0.128 177.183 177.300 0.018 0.000 1.193 191 P CA 0.279 63.407 63.100 0.047 0.000 0.770 191 P CB 0.512 32.258 31.700 0.078 0.000 0.836 192 K N 1.896 122.302 120.400 0.009 0.000 2.230 192 K HA 0.101 4.421 4.320 -0.000 0.000 0.253 192 K C 1.612 178.209 176.600 -0.004 0.000 1.008 192 K CA 0.016 56.300 56.287 -0.006 0.000 0.910 192 K CB -0.282 32.214 32.500 -0.006 0.000 0.994 192 K HN 0.307 nan 8.250 nan 0.000 0.495 193 N N 1.650 120.341 118.700 -0.014 0.000 2.635 193 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 193 N C 0.071 175.580 175.510 -0.001 0.000 1.155 193 N CA 0.717 53.761 53.050 -0.011 0.000 0.927 193 N CB 0.206 38.681 38.487 -0.020 0.000 0.976 193 N HN 0.508 nan 8.380 nan 0.000 0.448 194 E N -0.391 119.809 120.200 -0.000 0.000 2.476 194 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 194 E C -0.292 176.312 176.600 0.006 0.000 1.021 194 E CA 0.044 56.446 56.400 0.003 0.000 0.907 194 E CB 0.521 30.221 29.700 0.001 0.000 0.974 194 E HN -0.016 nan 8.360 nan 0.000 0.489 195 S N 1.760 117.466 115.700 0.011 0.000 2.622 195 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 195 S C -0.730 173.877 174.600 0.012 0.000 1.197 195 S CA -0.667 57.544 58.200 0.018 0.000 1.146 195 S CB 0.358 63.578 63.200 0.035 0.000 1.007 195 S HN 0.244 nan 8.310 nan 0.000 0.478 196 L N 0.149 121.366 121.223 -0.011 0.000 2.787 196 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 196 L C -1.319 175.495 176.870 -0.094 0.000 0.921 196 L CA -0.833 53.981 54.840 -0.042 0.000 0.984 196 L CB 1.233 43.286 42.059 -0.011 0.000 1.519 196 L HN 0.182 nan 8.230 nan 0.000 0.452 197 E N 0.823 120.915 120.200 -0.179 0.000 2.518 197 E HA 0.367 4.717 4.350 -0.000 0.000 0.241 197 E C -0.479 175.748 176.600 -0.622 0.000 0.899 197 E CA -0.824 55.378 56.400 -0.330 0.000 0.888 197 E CB 1.128 30.695 29.700 -0.222 0.000 1.426 197 E HN 0.622 nan 8.360 nan 0.000 0.401 198 T N 0.435 114.514 114.554 -0.792 0.000 2.775 198 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 198 T C -1.275 173.231 174.700 -0.322 0.000 0.909 198 T CA 0.199 61.749 62.100 -0.917 0.000 1.081 198 T CB -1.038 67.474 68.868 -0.593 0.000 0.891 198 T HN 0.329 nan 8.240 nan 0.000 0.544 199 Y N 5.686 125.830 120.300 -0.260 0.000 2.265 199 Y HA 0.289 4.839 4.550 -0.000 0.000 0.325 199 Y C -2.334 173.431 175.900 -0.225 0.000 1.190 199 Y CA -1.733 56.254 58.100 -0.188 0.000 1.224 199 Y CB 2.033 40.441 38.460 -0.088 0.000 1.200 199 Y HN 0.555 nan 8.280 nan 0.000 0.421 200 P HA 0.329 nan 4.420 nan 0.000 0.291 200 P C -0.975 176.313 177.300 -0.021 0.000 1.378 200 P CA -0.137 62.892 63.100 -0.118 0.000 0.853 200 P CB 1.939 33.417 31.700 -0.370 0.000 1.002 201 V N 4.416 124.332 119.914 0.004 0.000 3.040 201 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 201 V C 0.329 176.431 176.094 0.013 0.000 1.115 201 V CA -0.957 61.346 62.300 0.005 0.000 0.998 201 V CB 2.890 34.695 31.823 -0.030 0.000 1.042 201 V HN 0.442 nan 8.190 nan 0.000 0.433 202 M N 2.914 122.559 119.600 0.075 0.000 1.960 202 M HA 0.397 4.877 4.480 -0.000 0.000 0.229 202 M C 0.107 176.456 176.300 0.082 0.000 1.234 202 M CA 0.223 55.574 55.300 0.084 0.000 0.952 202 M CB 0.275 32.965 32.600 0.151 0.000 1.294 202 M HN 0.371 nan 8.290 nan 0.000 0.514 203 K N 1.741 122.172 120.400 0.051 0.000 2.206 203 K HA 0.066 4.385 4.320 -0.000 0.000 0.268 203 K C -1.190 175.412 176.600 0.003 0.000 1.111 203 K CA 0.125 56.426 56.287 0.023 0.000 0.955 203 K CB -0.428 32.066 32.500 -0.010 0.000 1.406 203 K HN 0.624 nan 8.250 nan 0.000 0.427 204 Y N 2.914 123.161 120.300 -0.088 0.000 2.882 204 Y HA 0.037 4.587 4.550 -0.000 0.000 0.361 204 Y C 1.525 177.339 175.900 -0.144 0.000 1.058 204 Y CA 0.034 58.037 58.100 -0.162 0.000 1.575 204 Y CB -0.509 37.809 38.460 -0.235 0.000 1.383 204 Y HN 0.633 nan 8.280 nan 0.000 0.515 205 N N 0.681 119.334 118.700 -0.078 0.000 2.111 205 N HA -0.247 4.492 4.740 -0.000 0.000 0.197 205 N C -1.006 174.381 175.510 -0.206 0.000 1.011 205 N CA 1.526 54.511 53.050 -0.107 0.000 0.880 205 N CB -0.445 37.967 38.487 -0.125 0.000 1.031 205 N HN 0.340 nan 8.380 nan 0.000 0.444 206 P HA -0.178 nan 4.420 nan 0.000 0.222 206 P C -0.553 176.284 177.300 -0.771 0.000 0.846 206 P CA 1.704 64.426 63.100 -0.629 0.000 1.068 206 P CB -0.077 31.360 31.700 -0.438 0.000 0.669 207 Y N -2.823 117.584 120.300 0.179 0.000 2.563 207 Y HA 0.623 5.173 4.550 -0.000 0.000 0.351 207 Y C -0.713 175.313 175.900 0.209 0.000 1.087 207 Y CA -0.735 57.473 58.100 0.180 0.000 1.272 207 Y CB 1.204 39.747 38.460 0.140 0.000 1.095 207 Y HN -0.225 nan 8.280 nan 0.000 0.620 208 V N 3.287 123.359 119.914 0.265 0.000 2.903 208 V HA 0.215 4.335 4.120 -0.000 0.000 0.289 208 V C -1.490 174.687 176.094 0.137 0.000 1.355 208 V CA -0.645 61.723 62.300 0.113 0.000 0.953 208 V CB 2.756 34.410 31.823 -0.282 0.000 1.102 208 V HN 0.395 nan 8.190 nan 0.000 0.435 209 L N 9.110 130.457 121.223 0.207 0.000 2.282 209 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 209 L C -1.918 175.092 176.870 0.233 0.000 1.075 209 L CA -1.685 53.307 54.840 0.252 0.000 0.839 209 L CB 1.061 43.335 42.059 0.358 0.000 1.219 209 L HN 0.422 nan 8.230 nan 0.000 0.434 210 P HA -0.036 nan 4.420 nan 0.000 0.269 210 P C -0.948 176.479 177.300 0.213 0.000 1.205 210 P CA 0.115 63.285 63.100 0.116 0.000 0.780 210 P CB 0.785 32.527 31.700 0.070 0.000 0.858 211 V N 1.037 121.020 119.914 0.114 0.000 2.757 211 V HA 0.144 4.264 4.120 -0.000 0.000 0.262 211 V C -0.208 175.949 176.094 0.106 0.000 0.971 211 V CA -0.420 62.002 62.300 0.203 0.000 0.906 211 V CB 0.379 32.299 31.823 0.161 0.000 1.056 211 V HN 0.715 nan 8.190 nan 0.000 0.489 212 H N 2.904 122.076 119.070 0.170 0.000 2.517 212 H HA 0.803 5.359 4.556 -0.000 0.000 0.346 212 H C -0.682 174.823 175.328 0.296 0.000 1.222 212 H CA -0.136 55.993 56.048 0.136 0.000 1.314 212 H CB 1.727 31.530 29.762 0.068 0.000 1.609 212 H HN 0.672 nan 8.280 nan 0.000 0.571 213 c N 1.948 120.421 118.600 -0.212 0.000 2.783 213 c HA 0.626 5.196 4.570 -0.000 0.000 0.312 213 c C -0.149 174.020 174.090 0.131 0.000 1.182 213 c CA -0.356 56.051 56.329 0.130 0.000 1.432 213 c CB 1.223 43.888 42.510 0.259 0.000 1.933 213 c HN 0.932 nan 8.230 nan 0.000 0.473 214 T N 0.325 115.034 114.554 0.260 0.000 2.637 214 T HA 0.824 5.174 4.350 -0.000 0.000 0.303 214 T C -0.501 174.288 174.700 0.150 0.000 1.288 214 T CA 0.411 62.657 62.100 0.243 0.000 1.040 214 T CB 1.380 70.425 68.868 0.296 0.000 1.644 214 T HN 1.141 nan 8.240 nan 0.000 0.480 222 E N 1.136 121.352 120.200 0.028 0.000 3.496 222 E HA -0.182 4.168 4.350 -0.000 0.000 0.300 222 E C -1.094 175.529 176.600 0.038 0.000 0.877 222 E CA 1.144 57.559 56.400 0.026 0.000 1.050 222 E CB -0.903 28.809 29.700 0.021 0.000 1.532 222 E HN 0.490 nan 8.360 nan 0.000 0.447 223 K N 0.444 120.873 120.400 0.049 0.000 1.985 223 K HA 0.137 4.457 4.320 -0.000 0.000 0.234 223 K C -0.157 176.478 176.600 0.058 0.000 1.140 223 K CA 0.472 56.799 56.287 0.067 0.000 1.141 223 K CB 0.248 32.789 32.500 0.070 0.000 1.165 223 K HN -0.067 nan 8.250 nan 0.000 0.301 224 V N 1.653 121.601 119.914 0.057 0.000 2.592 224 V HA 0.327 4.446 4.120 -0.000 0.000 0.278 224 V C 0.393 176.531 176.094 0.073 0.000 1.087 224 V CA -0.780 61.547 62.300 0.046 0.000 1.282 224 V CB 0.770 32.603 31.823 0.017 0.000 1.543 224 V HN 0.804 nan 8.190 nan 0.000 0.606 225 G N -0.301 108.576 108.800 0.128 0.000 2.608 225 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 225 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 225 G C -1.150 173.853 174.900 0.172 0.000 1.425 225 G CA -0.294 44.955 45.100 0.250 0.000 0.787 225 G HN 0.108 nan 8.290 nan 0.000 0.484 226 T N 0.353 114.991 114.554 0.140 0.000 3.187 226 T HA 0.512 4.862 4.350 -0.000 0.000 0.328 226 T C -0.318 174.132 174.700 -0.417 0.000 0.951 226 T CA -0.428 61.618 62.100 -0.089 0.000 1.049 226 T CB 0.094 68.937 68.868 -0.040 0.000 1.015 226 T HN 0.459 nan 8.240 nan 0.000 0.461 227 M N 3.857 123.123 119.600 -0.557 0.000 2.188 227 M HA 0.501 4.980 4.480 -0.000 0.000 0.357 227 M C 0.013 175.858 176.300 -0.758 0.000 1.204 227 M CA -0.334 54.373 55.300 -0.988 0.000 1.095 227 M CB 1.292 33.414 32.600 -0.797 0.000 1.604 227 M HN 0.541 nan 8.290 nan 0.000 0.464 228 E N 2.069 121.706 120.200 -0.937 0.000 2.293 228 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 228 E C -1.902 174.156 176.600 -0.903 0.000 0.879 228 E CA -0.665 55.296 56.400 -0.732 0.000 0.756 228 E CB 2.531 31.948 29.700 -0.471 0.000 1.208 228 E HN 0.491 nan 8.360 nan 0.000 0.428 229 Y N 1.126 121.179 120.300 -0.411 0.000 2.346 229 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 229 Y C -0.838 174.846 175.900 -0.359 0.000 0.985 229 Y CA -0.903 57.048 58.100 -0.248 0.000 1.112 229 Y CB 0.917 39.283 38.460 -0.156 0.000 1.170 229 Y HN 0.394 nan 8.280 nan 0.000 0.447 230 F N 2.464 122.456 119.950 0.071 0.000 2.303 230 F HA 0.645 5.172 4.527 -0.000 0.000 0.368 230 F C 0.793 176.638 175.800 0.076 0.000 1.105 230 F CA -0.812 57.220 58.000 0.055 0.000 1.153 230 F CB 0.819 39.841 39.000 0.036 0.000 1.362 230 F HN 0.581 nan 8.300 nan 0.000 0.511 231 G N 2.212 111.112 108.800 0.167 0.000 2.667 231 G HA2 0.482 4.442 3.960 -0.000 0.000 0.310 231 G HA3 0.482 4.442 3.960 -0.000 0.000 0.310 231 G C -1.367 173.582 174.900 0.081 0.000 1.259 231 G CA -0.802 44.359 45.100 0.101 0.000 1.019 231 G HN 0.379 nan 8.290 nan 0.000 0.496 232 L N 1.492 122.669 121.223 -0.077 0.000 2.342 232 L HA 0.440 4.779 4.340 -0.000 0.000 0.285 232 L C 1.410 178.094 176.870 -0.310 0.000 1.095 232 L CA 1.766 56.312 54.840 -0.491 0.000 0.843 232 L CB -0.163 41.703 42.059 -0.323 0.000 1.201 232 L HN 1.340 nan 8.230 nan 0.000 0.445 233 G N 3.614 112.208 108.800 -0.343 0.000 2.253 233 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 233 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 233 G C 0.995 175.830 174.900 -0.109 0.000 0.998 233 G CA 0.301 45.424 45.100 0.037 0.000 0.621 233 G HN 1.730 nan 8.290 nan 0.000 0.524 234 G N -1.772 106.975 108.800 -0.087 0.000 2.194 234 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 234 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 234 G C 0.438 175.180 174.900 -0.265 0.000 0.987 234 G CA 0.547 45.553 45.100 -0.156 0.000 0.635 234 G HN 1.347 nan 8.290 nan 0.000 0.520 235 Y N 1.156 121.392 120.300 -0.106 0.000 2.457 235 Y HA 0.420 4.969 4.550 -0.000 0.000 0.341 235 Y C -1.406 174.383 175.900 -0.185 0.000 1.240 235 Y CA -1.038 56.959 58.100 -0.172 0.000 1.437 235 Y CB 0.582 38.813 38.460 -0.382 0.000 1.328 235 Y HN -0.004 nan 8.280 nan 0.000 0.588 236 P HA 0.243 nan 4.420 nan 0.000 0.212 236 P C -0.265 176.927 177.300 -0.181 0.000 1.816 236 P CA 0.139 63.121 63.100 -0.198 0.000 0.944 236 P CB 0.195 31.588 31.700 -0.512 0.000 1.896 237 G N -0.167 108.520 108.800 -0.188 0.000 2.608 237 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 237 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 237 G C -1.721 173.015 174.900 -0.272 0.000 1.425 237 G CA -0.628 44.360 45.100 -0.187 0.000 0.787 237 G HN -0.040 nan 8.290 nan 0.000 0.484 238 F N 1.374 121.343 119.950 0.032 0.000 2.385 238 F HA 0.457 4.983 4.527 -0.000 0.000 0.336 238 F C -1.589 174.258 175.800 0.078 0.000 1.100 238 F CA -1.934 56.097 58.000 0.051 0.000 1.116 238 F CB 2.013 41.098 39.000 0.141 0.000 1.166 238 F HN 0.044 nan 8.300 nan 0.000 0.511 239 P HA 0.103 nan 4.420 nan 0.000 0.282 239 P C -0.240 177.292 177.300 0.388 0.000 1.274 239 P CA -0.334 62.931 63.100 0.274 0.000 0.770 239 P CB 1.139 33.033 31.700 0.323 0.000 0.867 240 L N 3.546 124.985 121.223 0.359 0.000 2.994 240 L HA -0.011 4.329 4.340 -0.000 0.000 0.256 240 L C 1.840 178.838 176.870 0.212 0.000 1.315 240 L CA 1.141 56.206 54.840 0.375 0.000 1.143 240 L CB -1.382 40.910 42.059 0.389 0.000 1.530 240 L HN 0.453 nan 8.230 nan 0.000 0.422 241 Q N -3.322 116.564 119.800 0.143 0.000 2.189 241 Q HA 0.107 4.447 4.340 -0.000 0.000 0.223 241 Q C 0.599 176.445 176.000 -0.257 0.000 0.828 241 Q CA 0.104 55.844 55.803 -0.104 0.000 0.967 241 Q CB 0.088 28.692 28.738 -0.224 0.000 1.139 241 Q HN 0.390 nan 8.270 nan 0.000 0.497 242 Y N -0.459 119.783 120.300 -0.096 0.000 2.467 242 Y HA 0.325 4.875 4.550 -0.000 0.000 0.250 242 Y C -0.235 175.517 175.900 -0.247 0.000 1.155 242 Y CA -0.436 57.543 58.100 -0.201 0.000 1.249 242 Y CB 0.685 38.931 38.460 -0.356 0.000 1.146 242 Y HN 0.020 nan 8.280 nan 0.000 0.524 243 Y N 0.829 121.300 120.300 0.284 0.000 2.587 243 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 243 Y C -2.301 173.711 175.900 0.186 0.000 1.065 243 Y CA -3.197 55.047 58.100 0.241 0.000 1.126 243 Y CB 1.009 39.553 38.460 0.141 0.000 1.279 243 Y HN -0.239 nan 8.280 nan 0.000 0.489 244 P HA 0.008 nan 4.420 nan 0.000 0.280 244 P C -1.195 176.399 177.300 0.490 0.000 1.244 244 P CA -0.193 63.176 63.100 0.448 0.000 0.784 244 P CB 0.657 32.531 31.700 0.289 0.000 0.913 245 Y N 3.188 123.691 120.300 0.338 0.000 2.526 245 Y HA 0.047 4.596 4.550 -0.000 0.000 0.330 245 Y C -0.307 175.688 175.900 0.157 0.000 1.156 245 Y CA -0.000 58.138 58.100 0.065 0.000 1.419 245 Y CB 0.125 38.488 38.460 -0.160 0.000 1.250 245 Y HN 0.301 nan 8.280 nan 0.000 0.540 246 Y N 5.867 125.809 120.300 -0.595 0.000 2.882 246 Y HA 0.391 4.941 4.550 -0.000 0.000 0.361 246 Y C 0.955 176.563 175.900 -0.487 0.000 1.058 246 Y CA 0.081 57.966 58.100 -0.359 0.000 1.575 246 Y CB 0.008 38.334 38.460 -0.222 0.000 1.383 246 Y HN 1.007 nan 8.280 nan 0.000 0.515 247 G N 0.525 108.810 108.800 -0.858 0.000 2.828 247 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.463 247 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.463 247 G C 0.797 175.465 174.900 -0.388 0.000 1.394 247 G CA 0.090 44.890 45.100 -0.500 0.000 0.862 247 G HN 0.401 nan 8.290 nan 0.000 0.540 248 K N -0.695 119.702 120.400 -0.006 0.000 2.190 248 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 248 K C 2.599 179.251 176.600 0.086 0.000 1.045 248 K CA 0.743 57.103 56.287 0.121 0.000 0.976 248 K CB -0.156 32.445 32.500 0.168 0.000 0.849 248 K HN 0.453 nan 8.250 nan 0.000 0.468 249 L N 1.414 122.686 121.223 0.081 0.000 2.351 249 L HA -0.119 4.220 4.340 -0.000 0.000 0.220 249 L C 1.992 178.939 176.870 0.128 0.000 1.127 249 L CA 0.859 55.760 54.840 0.103 0.000 0.786 249 L CB 0.010 42.133 42.059 0.108 0.000 0.914 249 L HN 0.335 nan 8.230 nan 0.000 0.443 250 L N -1.751 119.536 121.223 0.108 0.000 2.638 250 L HA 0.081 4.420 4.340 -0.000 0.000 0.232 250 L C 0.582 177.481 176.870 0.048 0.000 1.099 250 L CA 0.295 55.191 54.840 0.095 0.000 0.883 250 L CB 0.476 42.614 42.059 0.132 0.000 1.136 250 L HN 0.250 nan 8.230 nan 0.000 0.492 251 Q N -0.042 119.789 119.800 0.051 0.000 3.007 251 Q HA 0.228 4.568 4.340 -0.000 0.000 0.321 251 Q C -2.431 173.654 176.000 0.141 0.000 0.784 251 Q CA -1.551 54.297 55.803 0.075 0.000 0.990 251 Q CB 1.583 30.385 28.738 0.106 0.000 1.493 251 Q HN 0.028 nan 8.270 nan 0.000 0.382 252 P HA -0.040 nan 4.420 nan 0.000 0.269 252 P C -0.180 177.184 177.300 0.107 0.000 1.211 252 P CA 0.312 63.480 63.100 0.113 0.000 0.781 252 P CB 0.568 32.312 31.700 0.074 0.000 0.877 253 K N -1.951 118.529 120.400 0.133 0.000 3.529 253 K HA -0.260 4.060 4.320 -0.000 0.000 0.313 253 K C 0.153 176.841 176.600 0.148 0.000 1.316 253 K CA 0.702 57.068 56.287 0.132 0.000 0.988 253 K CB -2.430 30.130 32.500 0.101 0.000 1.252 253 K HN 0.528 nan 8.250 nan 0.000 0.438 254 Y N 0.867 121.217 120.300 0.083 0.000 2.757 254 Y HA 0.229 4.779 4.550 -0.000 0.000 0.344 254 Y C 0.123 176.115 175.900 0.154 0.000 1.263 254 Y CA 0.481 58.661 58.100 0.134 0.000 1.493 254 Y CB 0.450 39.091 38.460 0.302 0.000 1.342 254 Y HN 0.098 nan 8.280 nan 0.000 0.627 255 L N 5.801 126.602 121.223 -0.702 0.000 2.431 255 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 255 L C -1.016 175.522 176.870 -0.553 0.000 0.978 255 L CA -1.010 53.609 54.840 -0.368 0.000 0.822 255 L CB 2.231 44.266 42.059 -0.040 0.000 1.310 255 L HN 0.700 nan 8.230 nan 0.000 0.409 256 Q N 2.986 122.744 119.800 -0.070 0.000 2.214 256 Q HA 0.588 4.928 4.340 -0.000 0.000 0.251 256 Q C -2.609 173.245 176.000 -0.243 0.000 0.936 256 Q CA -2.103 53.674 55.803 -0.043 0.000 0.894 256 Q CB 1.341 30.173 28.738 0.157 0.000 1.252 256 Q HN 0.230 nan 8.270 nan 0.000 0.448 257 P HA 0.022 nan 4.420 nan 0.000 0.270 257 P C -0.776 176.260 177.300 -0.440 0.000 1.227 257 P CA 0.113 62.676 63.100 -0.895 0.000 0.788 257 P CB 0.722 32.206 31.700 -0.359 0.000 0.926 258 L N 0.936 121.796 121.223 -0.604 0.000 2.283 258 L HA 0.576 4.915 4.340 -0.000 0.000 0.259 258 L C 0.316 177.149 176.870 -0.063 0.000 1.027 258 L CA -0.813 53.948 54.840 -0.132 0.000 0.828 258 L CB 1.811 43.812 42.059 -0.096 0.000 1.380 258 L HN 0.206 nan 8.230 nan 0.000 0.425 259 M N 1.912 121.503 119.600 -0.014 0.000 2.297 259 M HA 0.266 4.746 4.480 -0.000 0.000 0.241 259 M C -0.459 175.893 176.300 0.086 0.000 1.106 259 M CA -0.531 54.747 55.300 -0.036 0.000 0.809 259 M CB 1.251 33.714 32.600 -0.229 0.000 2.236 259 M HN 0.646 nan 8.290 nan 0.000 0.362 260 A N 1.741 124.644 122.820 0.138 0.000 2.567 260 A HA 0.420 4.740 4.320 -0.000 0.000 0.240 260 A C 0.119 177.843 177.584 0.233 0.000 1.053 260 A CA 0.312 52.441 52.037 0.154 0.000 0.755 260 A CB 0.127 19.203 19.000 0.126 0.000 0.978 260 A HN 0.540 nan 8.150 nan 0.000 0.507 261 V N 4.793 124.789 119.914 0.135 0.000 2.568 261 V HA 0.323 4.443 4.120 -0.000 0.000 0.276 261 V C -0.268 175.862 176.094 0.060 0.000 1.002 261 V CA -0.476 61.853 62.300 0.050 0.000 0.879 261 V CB 1.078 32.929 31.823 0.046 0.000 1.040 261 V HN 1.064 nan 8.190 nan 0.000 0.457 262 Q N 4.070 123.922 119.800 0.086 0.000 2.377 262 Q HA 0.687 5.027 4.340 -0.000 0.000 0.271 262 Q C -1.785 174.276 176.000 0.102 0.000 1.077 262 Q CA -0.548 55.346 55.803 0.152 0.000 0.820 262 Q CB 2.512 31.311 28.738 0.103 0.000 1.347 262 Q HN 0.381 nan 8.270 nan 0.000 0.444 263 F N 0.505 120.411 119.950 -0.073 0.000 2.380 263 F HA 0.407 4.934 4.527 -0.000 0.000 0.319 263 F C 1.300 177.076 175.800 -0.040 0.000 1.113 263 F CA -0.323 57.631 58.000 -0.076 0.000 1.056 263 F CB 1.730 40.684 39.000 -0.076 0.000 1.289 263 F HN 0.790 nan 8.300 nan 0.000 0.515 264 T N -0.978 113.651 114.554 0.126 0.000 3.463 264 T HA 0.069 4.419 4.350 -0.000 0.000 0.203 264 T C 0.282 175.021 174.700 0.066 0.000 0.955 264 T CA -0.234 61.910 62.100 0.073 0.000 1.230 264 T CB -0.350 68.537 68.868 0.031 0.000 1.392 264 T HN 0.480 nan 8.240 nan 0.000 0.361 265 N N 2.814 121.544 118.700 0.050 0.000 2.400 265 N HA 0.146 4.886 4.740 -0.000 0.000 0.278 265 N C -0.847 174.698 175.510 0.057 0.000 1.247 265 N CA 0.387 53.460 53.050 0.038 0.000 0.970 265 N CB -0.353 38.148 38.487 0.024 0.000 1.312 265 N HN 0.451 nan 8.380 nan 0.000 0.488 266 L N 1.422 122.665 121.223 0.033 0.000 2.376 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.258 266 L C 0.900 177.759 176.870 -0.017 0.000 1.013 266 L CA -0.882 53.966 54.840 0.014 0.000 0.822 266 L CB 2.031 44.086 42.059 -0.006 0.000 1.388 266 L HN 0.286 nan 8.230 nan 0.000 0.413 267 T N 1.568 116.106 114.554 -0.026 0.000 2.791 267 T HA 0.151 4.500 4.350 -0.000 0.000 0.323 267 T C 0.838 175.503 174.700 -0.060 0.000 1.082 267 T CA 0.365 62.443 62.100 -0.037 0.000 1.084 267 T CB 0.210 69.058 68.868 -0.034 0.000 0.992 267 T HN 0.608 nan 8.240 nan 0.000 0.547 268 M N 0.430 119.992 119.600 -0.062 0.000 2.414 268 M HA 0.397 4.877 4.480 -0.000 0.000 0.393 268 M C -0.607 175.647 176.300 -0.077 0.000 1.055 268 M CA -0.081 55.166 55.300 -0.088 0.000 0.937 268 M CB 0.505 33.049 32.600 -0.093 0.000 1.631 268 M HN 0.266 nan 8.290 nan 0.000 0.567 269 D N 0.882 121.248 120.400 -0.056 0.000 2.556 269 D HA 0.259 4.899 4.640 -0.000 0.000 0.237 269 D C -0.324 175.954 176.300 -0.036 0.000 1.296 269 D CA 0.538 54.512 54.000 -0.043 0.000 0.807 269 D CB 1.380 42.160 40.800 -0.033 0.000 1.084 269 D HN 0.142 nan 8.370 nan 0.000 0.510 270 T N -0.254 114.275 114.554 -0.041 0.000 2.885 270 T HA 0.161 4.511 4.350 -0.000 0.000 0.322 270 T C -1.772 172.903 174.700 -0.041 0.000 1.387 270 T CA -0.719 61.361 62.100 -0.034 0.000 1.041 270 T CB 1.800 70.652 68.868 -0.026 0.000 1.287 270 T HN -0.027 nan 8.240 nan 0.000 0.491 271 E N 4.069 124.250 120.200 -0.033 0.000 2.338 271 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 271 E C -0.379 176.194 176.600 -0.045 0.000 1.029 271 E CA -0.454 55.924 56.400 -0.038 0.000 0.872 271 E CB 0.437 30.124 29.700 -0.023 0.000 1.015 271 E HN 0.612 nan 8.360 nan 0.000 0.417 272 I N 1.339 121.869 120.570 -0.066 0.000 2.530 272 I HA 0.517 4.687 4.170 -0.000 0.000 0.297 272 I C -0.349 175.719 176.117 -0.081 0.000 1.011 272 I CA -1.171 60.084 61.300 -0.075 0.000 1.107 272 I CB 1.770 39.705 38.000 -0.108 0.000 1.285 272 I HN 0.416 nan 8.210 nan 0.000 0.436 273 R N 6.902 127.367 120.500 -0.058 0.000 2.247 273 R HA 0.520 4.860 4.340 -0.000 0.000 0.329 273 R C -0.714 175.559 176.300 -0.045 0.000 1.014 273 R CA -0.541 55.530 56.100 -0.049 0.000 0.907 273 R CB 0.730 31.015 30.300 -0.025 0.000 1.146 273 R HN 0.760 nan 8.270 nan 0.000 0.499 274 I N 0.075 120.602 120.570 -0.072 0.000 2.693 274 I HA 0.545 4.715 4.170 -0.000 0.000 0.303 274 I C -1.022 175.099 176.117 0.007 0.000 1.025 274 I CA -0.736 60.540 61.300 -0.040 0.000 1.086 274 I CB 1.933 39.852 38.000 -0.134 0.000 1.268 274 I HN 0.683 nan 8.210 nan 0.000 0.440 275 E N 5.076 125.321 120.200 0.075 0.000 2.316 275 E HA 0.322 4.671 4.350 -0.000 0.000 0.254 275 E C -1.538 175.174 176.600 0.186 0.000 0.902 275 E CA -0.425 56.035 56.400 0.100 0.000 0.801 275 E CB 1.739 31.464 29.700 0.043 0.000 1.270 275 E HN 0.849 nan 8.360 nan 0.000 0.414 276 c N 3.820 122.594 118.600 0.289 0.000 2.689 276 c HA 0.347 4.916 4.570 -0.000 0.000 0.409 276 c C 0.114 174.337 174.090 0.222 0.000 1.293 276 c CA 0.099 56.648 56.329 0.367 0.000 2.136 276 c CB -0.047 42.847 42.510 0.639 0.000 2.719 276 c HN 0.719 nan 8.230 nan 0.000 0.644 277 K N 1.566 122.108 120.400 0.237 0.000 2.543 277 K HA 0.609 4.929 4.320 -0.000 0.000 0.255 277 K C -0.957 175.736 176.600 0.155 0.000 0.934 277 K CA -0.344 55.984 56.287 0.069 0.000 0.810 277 K CB 1.475 33.920 32.500 -0.091 0.000 1.315 277 K HN 0.784 nan 8.250 nan 0.000 0.433 278 A N 2.604 125.460 122.820 0.059 0.000 2.264 278 A HA 0.694 5.014 4.320 -0.000 0.000 0.304 278 A C -1.543 176.007 177.584 -0.056 0.000 1.100 278 A CA -0.313 51.828 52.037 0.174 0.000 0.839 278 A CB 0.342 19.437 19.000 0.159 0.000 1.121 278 A HN 0.602 nan 8.150 nan 0.000 0.496 279 Y N -1.060 119.350 120.300 0.183 0.000 2.433 279 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 279 Y C 0.486 176.439 175.900 0.088 0.000 1.026 279 Y CA 0.088 58.280 58.100 0.152 0.000 1.037 279 Y CB 2.618 41.157 38.460 0.132 0.000 1.245 279 Y HN 1.247 nan 8.280 nan 0.000 0.443 280 G N 1.416 110.317 108.800 0.169 0.000 2.361 280 G HA2 0.181 4.141 3.960 -0.000 0.000 0.299 280 G HA3 0.181 4.141 3.960 -0.000 0.000 0.299 280 G C -0.345 174.575 174.900 0.034 0.000 1.544 280 G CA -0.864 44.291 45.100 0.091 0.000 0.860 280 G HN 0.529 nan 8.290 nan 0.000 0.610 281 E N 0.033 120.248 120.200 0.025 0.000 2.070 281 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 281 E C 1.489 178.090 176.600 0.003 0.000 1.004 281 E CA 1.568 57.974 56.400 0.009 0.000 0.805 281 E CB 0.018 29.722 29.700 0.008 0.000 0.744 281 E HN 0.355 nan 8.360 nan 0.000 0.451 282 N N 0.077 118.792 118.700 0.025 0.000 2.485 282 N HA 0.076 4.816 4.740 -0.000 0.000 0.199 282 N C -0.996 174.579 175.510 0.110 0.000 1.236 282 N CA 0.401 53.517 53.050 0.110 0.000 0.852 282 N CB 0.236 38.827 38.487 0.174 0.000 1.018 282 N HN 0.027 nan 8.380 nan 0.000 0.457 283 I N -0.432 120.116 120.570 -0.037 0.000 2.447 283 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 283 I C 0.505 176.356 176.117 -0.444 0.000 1.023 283 I CA -0.654 60.540 61.300 -0.176 0.000 1.083 283 I CB 1.810 39.727 38.000 -0.138 0.000 1.245 283 I HN -0.113 nan 8.210 nan 0.000 0.434 284 G N 4.832 113.306 108.800 -0.544 0.000 2.605 284 G HA2 0.753 4.713 3.960 -0.000 0.000 0.296 284 G HA3 0.753 4.713 3.960 -0.000 0.000 0.296 284 G C -1.920 172.520 174.900 -0.766 0.000 1.304 284 G CA -0.454 44.228 45.100 -0.697 0.000 0.941 284 G HN 0.303 nan 8.290 nan 0.000 0.475 285 Y N -0.574 119.685 120.300 -0.069 0.000 2.545 285 Y HA 0.781 5.331 4.550 -0.000 0.000 0.348 285 Y C 0.374 176.246 175.900 -0.046 0.000 1.002 285 Y CA -1.264 56.795 58.100 -0.068 0.000 1.039 285 Y CB 2.230 40.638 38.460 -0.088 0.000 1.271 285 Y HN 0.647 nan 8.280 nan 0.000 0.467 286 S N -0.141 115.631 115.700 0.120 0.000 2.638 286 S HA 0.320 4.790 4.470 -0.000 0.000 0.302 286 S C 0.454 175.089 174.600 0.057 0.000 1.096 286 S CA -0.587 57.652 58.200 0.065 0.000 0.953 286 S CB 1.939 65.159 63.200 0.034 0.000 1.107 286 S HN 0.893 nan 8.310 nan 0.000 0.503 287 E N 0.499 120.722 120.200 0.038 0.000 2.158 287 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 287 E C 1.399 178.018 176.600 0.032 0.000 0.982 287 E CA 0.727 57.144 56.400 0.028 0.000 0.823 287 E CB -0.001 29.711 29.700 0.019 0.000 0.766 287 E HN 0.530 nan 8.360 nan 0.000 0.468 288 K N 1.190 121.611 120.400 0.034 0.000 2.076 288 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 288 K C 0.140 176.778 176.600 0.063 0.000 1.051 288 K CA 0.842 57.153 56.287 0.039 0.000 0.949 288 K CB -0.008 32.509 32.500 0.028 0.000 0.726 288 K HN -0.080 nan 8.250 nan 0.000 0.443 289 D N 0.927 121.369 120.400 0.070 0.000 2.365 289 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 289 D C -0.327 176.060 176.300 0.144 0.000 1.190 289 D CA -0.020 54.048 54.000 0.115 0.000 0.867 289 D CB 0.494 41.347 40.800 0.088 0.000 1.050 289 D HN 0.105 nan 8.370 nan 0.000 0.491 290 R N 3.312 123.939 120.500 0.212 0.000 2.541 290 R HA 0.106 4.445 4.340 -0.000 0.000 0.245 290 R C 0.075 176.336 176.300 -0.065 0.000 1.154 290 R CA 0.124 56.273 56.100 0.081 0.000 1.179 290 R CB 0.067 30.398 30.300 0.052 0.000 1.189 290 R HN 0.414 nan 8.270 nan 0.000 0.526 291 F N -0.414 119.532 119.950 -0.007 0.000 2.915 291 F HA 0.150 4.677 4.527 -0.000 0.000 0.347 291 F C 0.547 176.300 175.800 -0.079 0.000 1.104 291 F CA -0.452 57.522 58.000 -0.043 0.000 1.126 291 F CB 0.650 39.646 39.000 -0.007 0.000 1.145 291 F HN -0.099 nan 8.300 nan 0.000 0.541 292 Q N 1.386 121.246 119.800 0.099 0.000 2.337 292 Q HA 0.288 4.628 4.340 -0.000 0.000 0.255 292 Q C 1.078 177.102 176.000 0.039 0.000 1.205 292 Q CA 0.616 56.444 55.803 0.042 0.000 0.902 292 Q CB 0.005 28.767 28.738 0.040 0.000 1.433 292 Q HN 0.524 nan 8.270 nan 0.000 0.471 293 G N 3.485 112.259 108.800 -0.043 0.000 2.295 293 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 293 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 293 G C -0.125 174.740 174.900 -0.059 0.000 1.055 293 G CA 0.791 45.864 45.100 -0.045 0.000 0.922 293 G HN 0.721 nan 8.290 nan 0.000 0.503 294 R N -2.576 117.749 120.500 -0.292 0.000 3.062 294 R HA 0.611 4.951 4.340 -0.000 0.000 0.279 294 R C -1.013 174.891 176.300 -0.659 0.000 1.003 294 R CA -1.209 54.647 56.100 -0.406 0.000 0.872 294 R CB 0.340 30.526 30.300 -0.190 0.000 1.280 294 R HN 0.307 nan 8.270 nan 0.000 0.516 295 F N 0.045 119.915 119.950 -0.134 0.000 2.732 295 F HA 0.708 5.235 4.527 -0.000 0.000 0.394 295 F C -0.394 175.246 175.800 -0.267 0.000 1.194 295 F CA -0.922 56.893 58.000 -0.308 0.000 1.127 295 F CB 1.183 40.081 39.000 -0.169 0.000 1.470 295 F HN 0.367 nan 8.300 nan 0.000 0.505 296 D N 0.328 120.707 120.400 -0.034 0.000 2.548 296 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 296 D C -1.479 174.797 176.300 -0.040 0.000 1.345 296 D CA 0.005 53.977 54.000 -0.048 0.000 0.945 296 D CB 2.166 42.907 40.800 -0.098 0.000 1.499 296 D HN 0.165 nan 8.370 nan 0.000 0.579 297 V N 2.555 122.442 119.914 -0.045 0.000 2.495 297 V HA 0.388 4.507 4.120 -0.000 0.000 0.298 297 V C 0.111 176.156 176.094 -0.082 0.000 1.031 297 V CA -0.732 61.526 62.300 -0.071 0.000 0.871 297 V CB 2.186 33.933 31.823 -0.126 0.000 0.988 297 V HN 0.236 nan 8.190 nan 0.000 0.432 298 K N 5.861 126.227 120.400 -0.057 0.000 2.360 298 K HA 0.500 4.820 4.320 -0.000 0.000 0.235 298 K C -0.446 176.116 176.600 -0.064 0.000 1.077 298 K CA -0.136 56.120 56.287 -0.052 0.000 1.035 298 K CB 0.451 32.942 32.500 -0.014 0.000 1.623 298 K HN 0.637 nan 8.250 nan 0.000 0.462 299 I N -0.901 119.603 120.570 -0.109 0.000 2.532 299 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 299 I C -0.061 176.008 176.117 -0.080 0.000 1.014 299 I CA -0.454 60.780 61.300 -0.109 0.000 1.340 299 I CB 0.952 38.849 38.000 -0.172 0.000 1.422 299 I HN 0.425 nan 8.210 nan 0.000 0.528 300 E N 4.818 124.990 120.200 -0.047 0.000 2.313 300 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 300 E C -1.494 175.023 176.600 -0.139 0.000 0.898 300 E CA -0.654 55.703 56.400 -0.073 0.000 0.803 300 E CB 2.309 31.984 29.700 -0.042 0.000 1.286 300 E HN 0.636 nan 8.360 nan 0.000 0.401 301 V N 2.517 122.292 119.914 -0.233 0.000 2.154 301 V HA 0.430 4.550 4.120 -0.000 0.000 0.265 301 V C 0.201 176.089 176.094 -0.343 0.000 1.293 301 V CA -0.877 61.133 62.300 -0.483 0.000 1.205 301 V CB 0.227 31.788 31.823 -0.437 0.000 1.306 301 V HN 0.373 nan 8.190 nan 0.000 0.479 302 K N 2.135 122.372 120.400 -0.271 0.000 2.339 302 K HA 0.679 4.999 4.320 -0.000 0.000 0.286 302 K C -0.129 176.384 176.600 -0.146 0.000 1.050 302 K CA 0.633 56.828 56.287 -0.154 0.000 0.956 302 K CB 1.270 33.717 32.500 -0.087 0.000 0.990 302 K HN 0.842 nan 8.250 nan 0.000 0.475 303 S N 0.000 115.638 115.700 -0.104 0.000 2.498 303 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 303 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 303 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517