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 2c8d_1_D DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGT 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.464 175.510 -0.077 0.000 1.280 44 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 44 N CB 0.000 38.401 38.487 -0.142 0.000 1.341 45 T N 0.084 114.537 114.554 -0.169 0.000 2.824 45 T HA 0.656 5.005 4.350 -0.001 0.000 0.280 45 T C -1.333 173.215 174.700 -0.254 0.000 0.995 45 T CA -0.102 61.941 62.100 -0.096 0.000 1.009 45 T CB -0.083 68.747 68.868 -0.064 0.000 0.955 45 T HN 0.248 nan 8.240 nan 0.000 0.452 46 Y N 3.416 123.690 120.300 -0.043 0.000 2.356 46 Y HA 0.361 4.910 4.550 -0.001 0.000 0.334 46 Y C 0.539 176.381 175.900 -0.096 0.000 0.958 46 Y CA -0.855 57.213 58.100 -0.053 0.000 1.196 46 Y CB 1.480 39.913 38.460 -0.044 0.000 1.137 46 Y HN 0.638 nan 8.280 nan 0.000 0.485 47 Q N 3.133 122.895 119.800 -0.062 0.000 2.247 47 Q HA 0.002 4.341 4.340 -0.001 0.000 0.288 47 Q C -0.618 175.237 176.000 -0.240 0.000 1.079 47 Q CA 0.346 56.012 55.803 -0.229 0.000 0.932 47 Q CB 0.470 28.975 28.738 -0.389 0.000 1.133 47 Q HN 0.690 nan 8.270 nan 0.000 0.377 48 E N 4.259 124.325 120.200 -0.223 0.000 2.158 48 E HA 0.266 4.616 4.350 -0.001 0.000 0.271 48 E C -1.295 175.169 176.600 -0.226 0.000 0.911 48 E CA -0.763 55.590 56.400 -0.079 0.000 0.767 48 E CB 0.656 30.399 29.700 0.071 0.000 1.120 48 E HN 0.582 nan 8.360 nan 0.000 0.405 49 F N 2.254 122.208 119.950 0.008 0.000 2.427 49 F HA 0.145 4.672 4.527 -0.001 0.000 0.352 49 F C 1.614 177.412 175.800 -0.004 0.000 1.100 49 F CA -0.033 57.953 58.000 -0.022 0.000 1.191 49 F CB 1.555 40.530 39.000 -0.041 0.000 1.128 49 F HN 0.507 nan 8.300 nan 0.000 0.533 50 T N -1.553 113.077 114.554 0.125 0.000 3.040 50 T HA 0.233 4.582 4.350 -0.001 0.000 0.266 50 T C -0.255 174.480 174.700 0.058 0.000 1.005 50 T CA -0.303 61.832 62.100 0.059 0.000 0.906 50 T CB -0.759 68.122 68.868 0.021 0.000 1.082 50 T HN 0.619 nan 8.240 nan 0.000 0.531 51 N N -0.693 118.066 118.700 0.098 0.000 2.308 51 N HA 0.469 5.208 4.740 -0.001 0.000 0.283 51 N C 0.236 175.797 175.510 0.084 0.000 1.105 51 N CA -1.002 52.090 53.050 0.071 0.000 0.840 51 N CB 0.888 39.408 38.487 0.054 0.000 1.633 51 N HN -0.102 nan 8.380 nan 0.000 0.476 52 I N 0.137 120.738 120.570 0.051 0.000 2.335 52 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 52 I C 0.887 177.033 176.117 0.048 0.000 1.129 52 I CA 1.271 62.597 61.300 0.043 0.000 1.402 52 I CB -0.127 37.888 38.000 0.026 0.000 1.069 52 I HN 0.655 nan 8.210 nan 0.000 0.424 53 D N -0.139 120.293 120.400 0.053 0.000 2.183 53 D HA -0.168 4.472 4.640 -0.001 0.000 0.205 53 D C 2.033 178.375 176.300 0.070 0.000 0.962 53 D CA 0.706 54.737 54.000 0.051 0.000 0.849 53 D CB -0.214 40.611 40.800 0.042 0.000 0.978 53 D HN 0.424 nan 8.370 nan 0.000 0.488 54 Q N 0.917 120.781 119.800 0.107 0.000 2.061 54 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 54 Q C 2.019 178.128 176.000 0.182 0.000 0.984 54 Q CA 1.684 57.594 55.803 0.179 0.000 0.846 54 Q CB -0.006 28.869 28.738 0.228 0.000 0.902 54 Q HN 0.147 nan 8.270 nan 0.000 0.421 55 A N 1.192 124.052 122.820 0.067 0.000 1.877 55 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 55 A C 2.055 179.534 177.584 -0.174 0.000 1.186 55 A CA 1.582 53.436 52.037 -0.306 0.000 0.620 55 A CB -0.439 18.421 19.000 -0.233 0.000 0.822 55 A HN 0.320 nan 8.150 nan 0.000 0.443 56 K N -0.480 119.903 120.400 -0.028 0.000 2.097 56 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 56 K C 2.293 178.844 176.600 -0.081 0.000 1.049 56 K CA 1.096 57.385 56.287 0.003 0.000 0.933 56 K CB -0.287 32.248 32.500 0.059 0.000 0.717 56 K HN 0.468 nan 8.250 nan 0.000 0.442 57 A N 0.495 123.306 122.820 -0.016 0.000 1.873 57 A HA -0.187 4.132 4.320 -0.001 0.000 0.215 57 A C 1.915 179.488 177.584 -0.019 0.000 1.186 57 A CA 1.185 53.221 52.037 -0.001 0.000 0.616 57 A CB -0.931 18.105 19.000 0.061 0.000 0.823 57 A HN 0.588 nan 8.150 nan 0.000 0.442 58 W N 0.794 121.998 121.300 -0.161 0.000 2.358 58 W HA -0.084 4.575 4.660 -0.001 0.000 0.303 58 W C 2.178 178.503 176.519 -0.325 0.000 1.208 58 W CA 2.093 59.352 57.345 -0.142 0.000 1.274 58 W CB -0.363 29.090 29.460 -0.013 0.000 1.138 58 W HN 0.268 nan 8.180 nan 0.000 0.515 59 G N 0.296 108.853 108.800 -0.405 0.000 2.402 59 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.216 59 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.216 59 G C 1.424 175.797 174.900 -0.879 0.000 1.162 59 G CA 1.204 45.584 45.100 -1.201 0.000 0.777 59 G HN 0.225 nan 8.290 nan 0.000 0.539 60 N N 1.269 119.650 118.700 -0.531 0.000 2.166 60 N HA -0.071 4.668 4.740 -0.001 0.000 0.186 60 N C 2.464 177.850 175.510 -0.206 0.000 1.019 60 N CA 1.265 54.192 53.050 -0.205 0.000 0.856 60 N CB -0.452 37.976 38.487 -0.098 0.000 0.993 60 N HN 0.314 nan 8.380 nan 0.000 0.426 61 A N 1.153 123.802 122.820 -0.284 0.000 1.898 61 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 61 A C 2.116 179.467 177.584 -0.389 0.000 1.181 61 A CA 1.085 52.952 52.037 -0.284 0.000 0.620 61 A CB -0.308 18.534 19.000 -0.264 0.000 0.819 61 A HN 0.144 nan 8.150 nan 0.000 0.442 62 Q N -1.380 118.083 119.800 -0.562 0.000 2.084 62 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 62 Q C 1.911 177.408 176.000 -0.837 0.000 0.978 62 Q CA 1.818 57.268 55.803 -0.587 0.000 0.844 62 Q CB -0.851 27.508 28.738 -0.632 0.000 0.898 62 Q HN 0.845 nan 8.270 nan 0.000 0.426 63 Y N 2.133 121.901 120.300 -0.887 0.000 2.181 63 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 63 Y C 2.320 177.792 175.900 -0.714 0.000 1.146 63 Y CA 1.954 59.397 58.100 -1.095 0.000 1.164 63 Y CB -0.119 38.106 38.460 -0.391 0.000 0.982 63 Y HN 0.085 nan 8.280 nan 0.000 0.515 64 K N 0.534 120.634 120.400 -0.500 0.000 2.218 64 K HA -0.231 4.089 4.320 -0.001 0.000 0.205 64 K C 1.484 177.857 176.600 -0.378 0.000 1.046 64 K CA 1.969 58.034 56.287 -0.370 0.000 0.933 64 K CB -0.120 32.263 32.500 -0.194 0.000 0.728 64 K HN 0.322 nan 8.250 nan 0.000 0.454 65 K N -0.781 119.384 120.400 -0.392 0.000 2.393 65 K HA 0.004 4.324 4.320 -0.001 0.000 0.193 65 K C 1.426 177.984 176.600 -0.071 0.000 1.026 65 K CA 0.166 56.334 56.287 -0.199 0.000 1.064 65 K CB 0.150 32.570 32.500 -0.133 0.000 0.833 65 K HN 0.090 nan 8.250 nan 0.000 0.521 66 Y N 0.662 120.797 120.300 -0.274 0.000 2.184 66 Y HA 0.038 4.588 4.550 -0.001 0.000 0.290 66 Y C 1.783 177.570 175.900 -0.188 0.000 1.129 66 Y CA 0.719 58.682 58.100 -0.227 0.000 1.144 66 Y CB -0.911 37.382 38.460 -0.279 0.000 0.995 66 Y HN 0.211 nan 8.280 nan 0.000 0.513 67 G N 0.916 109.676 108.800 -0.067 0.000 2.295 67 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.287 67 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.287 67 G C 0.022 174.904 174.900 -0.031 0.000 1.055 67 G CA 0.168 45.231 45.100 -0.062 0.000 0.922 67 G HN 0.261 nan 8.290 nan 0.000 0.503 68 L N 0.454 121.665 121.223 -0.020 0.000 2.483 68 L HA 0.383 4.722 4.340 -0.001 0.000 0.275 68 L C 1.529 178.401 176.870 0.003 0.000 1.220 68 L CA 0.363 55.202 54.840 -0.002 0.000 0.833 68 L CB 0.670 42.752 42.059 0.038 0.000 1.102 68 L HN 0.563 nan 8.230 nan 0.000 0.490 69 S N 0.817 116.517 115.700 0.001 0.000 2.672 69 S HA 0.199 4.669 4.470 -0.001 0.000 0.276 69 S C 0.738 175.348 174.600 0.017 0.000 1.207 69 S CA -0.759 57.444 58.200 0.007 0.000 1.002 69 S CB 1.777 64.979 63.200 0.003 0.000 0.998 69 S HN 0.624 nan 8.310 nan 0.000 0.542 70 K N 1.365 121.775 120.400 0.018 0.000 2.059 70 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 70 K C 2.291 178.904 176.600 0.022 0.000 1.050 70 K CA 2.343 58.644 56.287 0.023 0.000 0.927 70 K CB -0.797 31.715 32.500 0.019 0.000 0.714 70 K HN 0.794 nan 8.250 nan 0.000 0.447 71 S N -0.061 115.650 115.700 0.018 0.000 2.402 71 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 71 S C 1.780 176.388 174.600 0.014 0.000 1.021 71 S CA 1.081 59.292 58.200 0.018 0.000 0.974 71 S CB -0.316 62.895 63.200 0.018 0.000 0.800 71 S HN 0.387 nan 8.310 nan 0.000 0.484 72 E N 1.709 121.912 120.200 0.005 0.000 2.051 72 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 72 E C 2.171 178.767 176.600 -0.008 0.000 0.991 72 E CA 1.181 57.574 56.400 -0.012 0.000 0.799 72 E CB -0.159 29.523 29.700 -0.029 0.000 0.748 72 E HN 0.550 nan 8.360 nan 0.000 0.449 73 K N 0.814 121.223 120.400 0.016 0.000 2.063 73 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 73 K C 2.057 178.674 176.600 0.029 0.000 1.048 73 K CA 1.365 57.673 56.287 0.034 0.000 0.928 73 K CB -0.034 32.500 32.500 0.057 0.000 0.713 73 K HN 0.133 nan 8.250 nan 0.000 0.442 74 E N 0.142 120.360 120.200 0.030 0.000 2.150 74 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 74 E C 1.958 178.582 176.600 0.041 0.000 0.985 74 E CA 0.777 57.199 56.400 0.038 0.000 0.814 74 E CB -0.010 29.711 29.700 0.035 0.000 0.752 74 E HN 0.326 nan 8.360 nan 0.000 0.466 75 A N 1.039 123.876 122.820 0.028 0.000 1.930 75 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 75 A C 2.114 179.715 177.584 0.027 0.000 1.175 75 A CA 0.983 53.036 52.037 0.027 0.000 0.627 75 A CB -0.423 18.584 19.000 0.010 0.000 0.815 75 A HN 0.136 nan 8.150 nan 0.000 0.443 76 I N -0.729 119.844 120.570 0.004 0.000 2.439 76 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 76 I C 2.267 178.440 176.117 0.093 0.000 1.139 76 I CA 0.570 61.876 61.300 0.009 0.000 1.438 76 I CB -0.177 37.795 38.000 -0.047 0.000 1.085 76 I HN 0.131 nan 8.210 nan 0.000 0.427 77 V N 0.148 120.113 119.914 0.084 0.000 2.261 77 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 77 V C 2.565 178.746 176.094 0.146 0.000 1.047 77 V CA 2.218 64.596 62.300 0.130 0.000 1.015 77 V CB -0.586 31.306 31.823 0.115 0.000 0.642 77 V HN 0.372 nan 8.190 nan 0.000 0.446 78 S N -1.284 114.476 115.700 0.100 0.000 2.374 78 S HA -0.282 4.187 4.470 -0.001 0.000 0.227 78 S C 1.844 176.477 174.600 0.056 0.000 1.037 78 S CA 2.228 60.466 58.200 0.063 0.000 1.024 78 S CB -0.513 62.721 63.200 0.057 0.000 0.861 78 S HN 0.711 nan 8.310 nan 0.000 0.456 79 Y N 2.659 122.948 120.300 -0.019 0.000 2.165 79 Y HA -0.228 4.321 4.550 -0.001 0.000 0.286 79 Y C 2.731 178.626 175.900 -0.007 0.000 1.155 79 Y CA 1.992 60.070 58.100 -0.036 0.000 1.164 79 Y CB -0.913 37.482 38.460 -0.108 0.000 0.978 79 Y HN 0.405 nan 8.280 nan 0.000 0.513 80 T N -2.345 112.257 114.554 0.081 0.000 3.007 80 T HA -0.107 4.243 4.350 -0.001 0.000 0.270 80 T C 1.708 176.369 174.700 -0.065 0.000 1.107 80 T CA 1.393 63.516 62.100 0.037 0.000 1.118 80 T CB -0.236 68.742 68.868 0.182 0.000 0.889 80 T HN 0.335 nan 8.240 nan 0.000 0.506 81 K N 1.360 121.690 120.400 -0.115 0.000 2.098 81 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 81 K C 0.965 177.432 176.600 -0.222 0.000 1.051 81 K CA 1.168 57.305 56.287 -0.249 0.000 0.957 81 K CB 0.275 32.616 32.500 -0.264 0.000 0.738 81 K HN 0.471 nan 8.250 nan 0.000 0.447 82 S N -0.541 115.032 115.700 -0.211 0.000 2.474 82 S HA 0.398 4.867 4.470 -0.001 0.000 0.224 82 S C 0.596 175.035 174.600 -0.270 0.000 1.209 82 S CA -0.385 57.699 58.200 -0.193 0.000 1.212 82 S CB 1.222 64.347 63.200 -0.125 0.000 1.137 82 S HN 0.208 nan 8.310 nan 0.000 0.446 83 A N 2.994 125.535 122.820 -0.466 0.000 1.865 83 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 83 A C 2.453 179.903 177.584 -0.223 0.000 1.191 83 A CA 2.242 53.843 52.037 -0.725 0.000 0.623 83 A CB -1.369 17.122 19.000 -0.847 0.000 0.826 83 A HN 0.970 nan 8.150 nan 0.000 0.444 84 S N -0.645 114.979 115.700 -0.126 0.000 2.370 84 S HA -0.225 4.244 4.470 -0.001 0.000 0.226 84 S C 1.865 176.460 174.600 -0.007 0.000 1.033 84 S CA 1.469 59.656 58.200 -0.021 0.000 1.011 84 S CB -0.530 62.660 63.200 -0.016 0.000 0.852 84 S HN 0.536 nan 8.310 nan 0.000 0.457 85 E N 1.412 121.586 120.200 -0.044 0.000 2.070 85 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 85 E C 2.018 178.603 176.600 -0.025 0.000 1.004 85 E CA 1.715 58.089 56.400 -0.043 0.000 0.805 85 E CB -0.344 29.316 29.700 -0.067 0.000 0.744 85 E HN 0.711 nan 8.360 nan 0.000 0.451 86 I N 1.141 121.718 120.570 0.012 0.000 2.333 86 I HA -0.228 3.941 4.170 -0.001 0.000 0.246 86 I C 1.983 178.215 176.117 0.191 0.000 1.106 86 I CA 0.649 62.007 61.300 0.096 0.000 1.411 86 I CB -0.293 37.832 38.000 0.207 0.000 1.082 86 I HN -0.001 nan 8.210 nan 0.000 0.420 87 N N 1.284 120.119 118.700 0.226 0.000 2.244 87 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 87 N C 1.907 177.522 175.510 0.175 0.000 1.016 87 N CA 1.472 54.675 53.050 0.256 0.000 0.866 87 N CB -0.687 37.963 38.487 0.271 0.000 0.980 87 N HN 0.410 nan 8.380 nan 0.000 0.430 88 G N 1.552 110.418 108.800 0.111 0.000 2.421 88 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 88 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 88 G C 1.581 176.519 174.900 0.064 0.000 1.171 88 G CA 0.589 45.736 45.100 0.078 0.000 0.775 88 G HN 0.286 nan 8.290 nan 0.000 0.543 89 K N -0.127 120.283 120.400 0.017 0.000 2.063 89 K HA 0.014 4.334 4.320 -0.001 0.000 0.208 89 K C 2.513 179.227 176.600 0.191 0.000 1.048 89 K CA 0.874 57.145 56.287 -0.027 0.000 0.928 89 K CB -0.300 31.974 32.500 -0.376 0.000 0.713 89 K HN 0.270 nan 8.250 nan 0.000 0.442 90 L N 0.388 121.768 121.223 0.262 0.000 2.141 90 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 90 L C 2.498 179.447 176.870 0.133 0.000 1.094 90 L CA 1.149 56.167 54.840 0.297 0.000 0.763 90 L CB -0.252 41.978 42.059 0.285 0.000 0.908 90 L HN 0.134 nan 8.230 nan 0.000 0.437 91 R N -0.547 120.037 120.500 0.140 0.000 2.057 91 R HA -0.178 4.161 4.340 -0.001 0.000 0.229 91 R C 2.294 178.577 176.300 -0.028 0.000 1.136 91 R CA 1.327 57.491 56.100 0.108 0.000 0.952 91 R CB -0.385 30.017 30.300 0.169 0.000 0.848 91 R HN 0.359 nan 8.270 nan 0.000 0.430 92 Q N 0.727 120.540 119.800 0.022 0.000 2.112 92 Q HA -0.161 4.179 4.340 -0.001 0.000 0.206 92 Q C 0.859 176.841 176.000 -0.030 0.000 0.987 92 Q CA 1.545 57.352 55.803 0.007 0.000 0.858 92 Q CB 0.076 28.834 28.738 0.034 0.000 0.905 92 Q HN 0.326 nan 8.270 nan 0.000 0.420 93 N N 0.230 118.925 118.700 -0.008 0.000 2.268 93 N HA 0.042 4.782 4.740 -0.001 0.000 0.204 93 N C -0.713 174.679 175.510 -0.196 0.000 1.124 93 N CA 0.138 53.171 53.050 -0.028 0.000 0.838 93 N CB 0.563 39.129 38.487 0.132 0.000 0.994 93 N HN 0.190 nan 8.380 nan 0.000 0.489 94 K N 0.175 120.297 120.400 -0.463 0.000 3.156 94 K HA -0.242 4.077 4.320 -0.001 0.000 0.266 94 K C 0.820 177.097 176.600 -0.539 0.000 0.966 94 K CA 0.441 56.087 56.287 -1.068 0.000 0.719 94 K CB -1.722 30.356 32.500 -0.704 0.000 1.333 94 K HN 0.475 nan 8.250 nan 0.000 0.468 95 G N -1.434 107.234 108.800 -0.220 0.000 2.199 95 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 95 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 95 G C 0.193 175.056 174.900 -0.061 0.000 0.982 95 G CA 0.059 45.196 45.100 0.061 0.000 0.632 95 G HN 0.285 nan 8.290 nan 0.000 0.529 96 V N 2.380 122.209 119.914 -0.142 0.000 2.408 96 V HA 0.478 4.598 4.120 -0.001 0.000 0.267 96 V C 1.674 177.512 176.094 -0.427 0.000 1.047 96 V CA 0.334 62.515 62.300 -0.198 0.000 0.937 96 V CB 0.961 32.701 31.823 -0.138 0.000 0.999 96 V HN 0.534 nan 8.190 nan 0.000 0.472 97 I N 2.214 122.486 120.570 -0.496 0.000 3.708 97 I HA 0.123 4.292 4.170 -0.001 0.000 0.302 97 I C 1.824 177.571 176.117 -0.616 0.000 1.255 97 I CA 0.497 61.240 61.300 -0.928 0.000 1.362 97 I CB -0.247 37.429 38.000 -0.540 0.000 1.100 97 I HN 0.589 nan 8.210 nan 0.000 0.434 98 N N 2.429 120.956 118.700 -0.288 0.000 2.430 98 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 98 N C 1.678 177.152 175.510 -0.060 0.000 1.032 98 N CA 1.434 54.406 53.050 -0.129 0.000 0.893 98 N CB -1.031 37.409 38.487 -0.079 0.000 0.957 98 N HN 0.463 nan 8.380 nan 0.000 0.442 99 G N -1.712 107.047 108.800 -0.068 0.000 3.088 99 G HA2 0.150 4.110 3.960 -0.001 0.000 0.212 99 G HA3 0.150 4.110 3.960 -0.001 0.000 0.212 99 G C -0.082 174.975 174.900 0.262 0.000 1.173 99 G CA -0.555 44.589 45.100 0.072 0.000 0.779 99 G HN 0.263 nan 8.290 nan 0.000 0.540 100 F N 0.421 120.383 119.950 0.020 0.000 2.370 100 F HA 0.302 4.829 4.527 -0.001 0.000 0.319 100 F C -1.552 174.263 175.800 0.025 0.000 1.129 100 F CA -2.626 55.389 58.000 0.027 0.000 1.109 100 F CB 0.953 39.977 39.000 0.039 0.000 1.262 100 F HN -0.117 nan 8.300 nan 0.000 0.534 101 P HA -0.058 nan 4.420 nan 0.000 0.267 101 P C 0.342 177.720 177.300 0.131 0.000 1.200 101 P CA 0.196 63.365 63.100 0.116 0.000 0.772 101 P CB 0.714 32.449 31.700 0.059 0.000 0.855 102 S N 2.427 118.181 115.700 0.091 0.000 2.399 102 S HA -0.246 4.224 4.470 -0.001 0.000 0.231 102 S C 1.451 176.100 174.600 0.081 0.000 1.022 102 S CA 1.563 59.811 58.200 0.081 0.000 0.983 102 S CB -1.402 61.832 63.200 0.055 0.000 0.803 102 S HN 0.637 nan 8.310 nan 0.000 0.480 103 N N 1.463 120.205 118.700 0.071 0.000 2.166 103 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 103 N C 1.721 177.284 175.510 0.088 0.000 1.019 103 N CA 1.252 54.341 53.050 0.065 0.000 0.856 103 N CB -0.546 37.968 38.487 0.045 0.000 0.993 103 N HN 0.353 nan 8.380 nan 0.000 0.426 104 L N 0.545 121.837 121.223 0.115 0.000 2.044 104 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 104 L C 2.023 179.032 176.870 0.231 0.000 1.075 104 L CA 1.118 56.059 54.840 0.167 0.000 0.747 104 L CB -0.558 41.598 42.059 0.162 0.000 0.903 104 L HN 0.209 nan 8.230 nan 0.000 0.435 105 I N 0.142 120.849 120.570 0.230 0.000 2.113 105 I HA -0.418 3.751 4.170 -0.001 0.000 0.242 105 I C 2.514 178.707 176.117 0.128 0.000 1.057 105 I CA 1.892 63.290 61.300 0.163 0.000 1.314 105 I CB -1.446 36.613 38.000 0.100 0.000 1.022 105 I HN 0.445 nan 8.210 nan 0.000 0.408 106 K N 0.688 121.151 120.400 0.105 0.000 2.026 106 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 106 K C 2.172 178.824 176.600 0.088 0.000 1.048 106 K CA 1.676 58.011 56.287 0.081 0.000 0.929 106 K CB -0.037 32.502 32.500 0.065 0.000 0.713 106 K HN 0.400 nan 8.250 nan 0.000 0.439 107 Q N -0.079 119.782 119.800 0.102 0.000 2.172 107 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 107 Q C 2.058 178.134 176.000 0.127 0.000 0.964 107 Q CA 1.136 56.998 55.803 0.098 0.000 0.855 107 Q CB 0.195 28.990 28.738 0.095 0.000 0.918 107 Q HN 0.120 nan 8.270 nan 0.000 0.444 108 V N 1.174 121.200 119.914 0.188 0.000 2.295 108 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 108 V C 1.819 178.041 176.094 0.214 0.000 1.049 108 V CA 1.982 64.440 62.300 0.263 0.000 1.024 108 V CB -0.401 31.606 31.823 0.306 0.000 0.648 108 V HN 0.371 nan 8.190 nan 0.000 0.447 109 E N -0.142 120.144 120.200 0.143 0.000 2.106 109 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 109 E C 2.213 178.870 176.600 0.095 0.000 0.984 109 E CA 1.035 57.499 56.400 0.107 0.000 0.806 109 E CB -0.161 29.581 29.700 0.071 0.000 0.750 109 E HN 0.495 nan 8.360 nan 0.000 0.458 110 L N 0.609 121.879 121.223 0.079 0.000 2.093 110 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 110 L C 2.362 179.251 176.870 0.032 0.000 1.085 110 L CA 0.723 55.591 54.840 0.047 0.000 0.755 110 L CB -0.224 41.855 42.059 0.033 0.000 0.904 110 L HN 0.171 nan 8.230 nan 0.000 0.435 111 L N -0.482 120.771 121.223 0.051 0.000 1.994 111 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 111 L C 2.285 179.260 176.870 0.175 0.000 1.071 111 L CA 1.280 56.122 54.840 0.003 0.000 0.745 111 L CB -0.657 41.352 42.059 -0.083 0.000 0.892 111 L HN 0.293 nan 8.230 nan 0.000 0.431 112 D N -0.049 120.537 120.400 0.310 0.000 2.123 112 D HA -0.229 4.410 4.640 -0.001 0.000 0.196 112 D C 2.073 178.520 176.300 0.244 0.000 0.992 112 D CA 1.271 55.482 54.000 0.351 0.000 0.833 112 D CB -0.123 40.809 40.800 0.219 0.000 0.954 112 D HN 0.230 nan 8.370 nan 0.000 0.455 113 K N 0.655 121.132 120.400 0.129 0.000 2.097 113 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 113 K C 2.065 178.681 176.600 0.026 0.000 1.050 113 K CA 1.304 57.634 56.287 0.070 0.000 0.938 113 K CB 0.038 32.562 32.500 0.040 0.000 0.718 113 K HN 0.129 nan 8.250 nan 0.000 0.442 114 S N -0.213 115.462 115.700 -0.042 0.000 2.442 114 S HA -0.117 4.352 4.470 -0.001 0.000 0.236 114 S C 1.656 176.099 174.600 -0.262 0.000 1.007 114 S CA 0.643 58.738 58.200 -0.175 0.000 0.965 114 S CB -0.512 62.532 63.200 -0.261 0.000 0.773 114 S HN 0.260 nan 8.310 nan 0.000 0.504 115 F N 2.786 122.700 119.950 -0.061 0.000 2.451 115 F HA 0.135 4.662 4.527 -0.001 0.000 0.299 115 F C 2.138 177.898 175.800 -0.067 0.000 1.101 115 F CA 0.375 58.333 58.000 -0.070 0.000 1.436 115 F CB -0.570 38.421 39.000 -0.015 0.000 1.074 115 F HN 0.223 nan 8.300 nan 0.000 0.553 116 N N 0.488 119.242 118.700 0.090 0.000 2.289 116 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 116 N C 1.401 176.909 175.510 -0.003 0.000 1.016 116 N CA 1.096 54.174 53.050 0.046 0.000 0.872 116 N CB -0.255 38.252 38.487 0.033 0.000 0.973 116 N HN 0.342 nan 8.380 nan 0.000 0.433 117 K N -0.368 119.990 120.400 -0.070 0.000 2.393 117 K HA 0.250 4.569 4.320 -0.001 0.000 0.193 117 K C 0.227 176.683 176.600 -0.239 0.000 1.026 117 K CA 0.279 56.501 56.287 -0.108 0.000 1.064 117 K CB 0.442 32.877 32.500 -0.109 0.000 0.833 117 K HN 0.085 nan 8.250 nan 0.000 0.521 118 M N 1.942 121.351 119.600 -0.318 0.000 2.065 118 M HA 0.275 4.754 4.480 -0.001 0.000 0.332 118 M C -1.078 175.193 176.300 -0.048 0.000 0.988 118 M CA -0.147 54.850 55.300 -0.506 0.000 0.944 118 M CB 1.173 33.312 32.600 -0.769 0.000 1.357 118 M HN -0.178 nan 8.290 nan 0.000 0.388 119 K N 0.889 121.319 120.400 0.050 0.000 2.426 119 K HA 0.491 4.810 4.320 -0.001 0.000 0.251 119 K C -0.467 176.238 176.600 0.175 0.000 0.941 119 K CA -0.763 55.600 56.287 0.127 0.000 0.808 119 K CB 2.910 35.468 32.500 0.096 0.000 1.265 119 K HN 0.357 nan 8.250 nan 0.000 0.432 120 T N 1.842 116.526 114.554 0.217 0.000 2.869 120 T HA 0.219 4.569 4.350 -0.001 0.000 0.295 120 T C -1.645 173.194 174.700 0.231 0.000 0.987 120 T CA -1.820 60.458 62.100 0.296 0.000 1.109 120 T CB 0.654 69.760 68.868 0.397 0.000 0.932 120 T HN 0.334 nan 8.240 nan 0.000 0.518 121 P HA 0.133 nan 4.420 nan 0.000 0.245 121 P C -0.133 177.279 177.300 0.186 0.000 1.206 121 P CA 0.422 63.623 63.100 0.168 0.000 0.781 121 P CB 0.152 31.926 31.700 0.123 0.000 0.994 122 E N -1.600 118.751 120.200 0.253 0.000 2.454 122 E HA 0.358 4.708 4.350 -0.001 0.000 0.279 122 E C -1.070 175.609 176.600 0.132 0.000 1.029 122 E CA -1.114 55.383 56.400 0.162 0.000 0.831 122 E CB -0.054 29.747 29.700 0.168 0.000 1.405 122 E HN -0.343 nan 8.360 nan 0.000 0.463 123 N N 0.859 119.554 118.700 -0.009 0.000 2.447 123 N HA 0.285 5.025 4.740 -0.001 0.000 0.263 123 N C -0.472 175.061 175.510 0.039 0.000 1.226 123 N CA 0.225 53.220 53.050 -0.091 0.000 0.906 123 N CB 0.059 38.184 38.487 -0.602 0.000 1.060 123 N HN 0.505 nan 8.380 nan 0.000 0.468 124 I N -2.058 118.646 120.570 0.223 0.000 2.969 124 I HA 0.548 4.717 4.170 -0.001 0.000 0.307 124 I C -0.683 175.554 176.117 0.200 0.000 1.149 124 I CA -1.081 60.314 61.300 0.157 0.000 1.008 124 I CB 1.977 40.034 38.000 0.096 0.000 1.232 124 I HN -0.023 nan 8.210 nan 0.000 0.435 125 M N 4.636 124.293 119.600 0.096 0.000 2.238 125 M HA 0.583 5.062 4.480 -0.001 0.000 0.350 125 M C -0.821 175.457 176.300 -0.038 0.000 1.138 125 M CA -0.350 54.922 55.300 -0.047 0.000 1.040 125 M CB 1.619 34.142 32.600 -0.129 0.000 1.639 125 M HN 0.578 nan 8.290 nan 0.000 0.451 126 L N 2.083 123.230 121.223 -0.128 0.000 2.303 126 L HA 0.716 5.056 4.340 -0.001 0.000 0.266 126 L C -1.160 175.549 176.870 -0.269 0.000 1.011 126 L CA -0.701 54.142 54.840 0.005 0.000 0.818 126 L CB 1.972 44.108 42.059 0.129 0.000 1.326 126 L HN 0.480 nan 8.230 nan 0.000 0.435 127 F N -0.077 119.935 119.950 0.102 0.000 2.576 127 F HA 0.665 5.192 4.527 -0.001 0.000 0.313 127 F C -0.070 175.608 175.800 -0.203 0.000 1.078 127 F CA -0.663 57.318 58.000 -0.031 0.000 0.921 127 F CB 2.125 41.137 39.000 0.019 0.000 1.232 127 F HN 0.210 nan 8.300 nan 0.000 0.459 128 R N 0.248 120.568 120.500 -0.300 0.000 2.698 128 R HA 0.678 5.018 4.340 -0.001 0.000 0.275 128 R C -0.895 174.925 176.300 -0.801 0.000 1.001 128 R CA -1.051 54.502 56.100 -0.911 0.000 0.896 128 R CB 2.452 32.471 30.300 -0.468 0.000 1.218 128 R HN 0.884 nan 8.270 nan 0.000 0.462 129 G N 1.050 109.222 108.800 -1.047 0.000 2.448 129 G HA2 0.527 4.486 3.960 -0.001 0.000 0.324 129 G HA3 0.527 4.486 3.960 -0.001 0.000 0.324 129 G C -1.171 173.606 174.900 -0.205 0.000 1.203 129 G CA -0.198 44.727 45.100 -0.291 0.000 0.954 129 G HN 0.460 nan 8.290 nan 0.000 0.480 130 D N 0.177 120.485 120.400 -0.154 0.000 2.753 130 D HA 0.248 4.887 4.640 -0.001 0.000 0.224 130 D C -1.051 175.246 176.300 -0.006 0.000 1.213 130 D CA -0.410 53.513 54.000 -0.128 0.000 0.833 130 D CB 2.946 43.505 40.800 -0.403 0.000 1.607 130 D HN 0.233 nan 8.370 nan 0.000 0.463 131 D N 0.603 121.041 120.400 0.063 0.000 2.387 131 D HA 0.207 4.847 4.640 -0.001 0.000 0.251 131 D C -1.394 174.985 176.300 0.133 0.000 1.141 131 D CA -1.512 52.542 54.000 0.091 0.000 0.987 131 D CB 0.965 41.821 40.800 0.093 0.000 1.116 131 D HN -0.048 nan 8.370 nan 0.000 0.491 132 P HA -0.152 nan 4.420 nan 0.000 0.217 132 P C 0.952 178.376 177.300 0.207 0.000 1.148 132 P CA 1.621 64.821 63.100 0.166 0.000 0.828 132 P CB 0.109 31.909 31.700 0.167 0.000 0.783 133 A N -1.159 121.773 122.820 0.186 0.000 2.024 133 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 133 A C 2.184 179.882 177.584 0.189 0.000 1.164 133 A CA 1.506 53.653 52.037 0.182 0.000 0.643 133 A CB -1.963 17.124 19.000 0.145 0.000 0.806 133 A HN 0.208 nan 8.150 nan 0.000 0.451 134 Y N 0.551 120.896 120.300 0.074 0.000 2.228 134 Y HA -0.207 4.342 4.550 -0.001 0.000 0.285 134 Y C 1.663 177.575 175.900 0.021 0.000 1.178 134 Y CA 2.029 60.149 58.100 0.034 0.000 1.202 134 Y CB -0.250 38.200 38.460 -0.016 0.000 0.974 134 Y HN 0.256 nan 8.280 nan 0.000 0.527 135 L N -0.293 120.886 121.223 -0.073 0.000 2.492 135 L HA 0.264 4.603 4.340 -0.001 0.000 0.223 135 L C 0.946 178.027 176.870 0.353 0.000 1.132 135 L CA 0.415 55.210 54.840 -0.075 0.000 0.850 135 L CB -0.568 41.300 42.059 -0.318 0.000 0.966 135 L HN 0.411 nan 8.230 nan 0.000 0.454 136 G N -1.045 107.949 108.800 0.323 0.000 2.335 136 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.592 136 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.592 136 G C 0.431 175.478 174.900 0.244 0.000 1.442 136 G CA -0.189 45.094 45.100 0.304 0.000 0.976 136 G HN 0.002 nan 8.290 nan 0.000 0.652 137 T N -1.566 113.061 114.554 0.123 0.000 2.803 137 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 137 T C 1.911 176.621 174.700 0.017 0.000 1.052 137 T CA 2.158 64.301 62.100 0.071 0.000 1.136 137 T CB -0.223 68.666 68.868 0.035 0.000 0.864 137 T HN 0.994 nan 8.240 nan 0.000 0.467 138 E N 0.814 120.970 120.200 -0.074 0.000 2.409 138 E HA -0.092 4.258 4.350 -0.001 0.000 0.198 138 E C 1.096 177.417 176.600 -0.466 0.000 1.024 138 E CA 0.723 56.955 56.400 -0.280 0.000 0.861 138 E CB -0.530 28.931 29.700 -0.399 0.000 0.788 138 E HN 0.657 nan 8.360 nan 0.000 0.521 139 F N 0.891 120.874 119.950 0.056 0.000 2.731 139 F HA 0.217 4.743 4.527 -0.001 0.000 0.298 139 F C 2.559 178.400 175.800 0.068 0.000 1.106 139 F CA -0.051 57.992 58.000 0.071 0.000 1.329 139 F CB -0.076 38.984 39.000 0.100 0.000 1.100 139 F HN -0.028 nan 8.300 nan 0.000 0.592 140 Q N 1.322 121.236 119.800 0.190 0.000 2.096 140 Q HA -0.266 4.073 4.340 -0.001 0.000 0.208 140 Q C 0.570 176.635 176.000 0.109 0.000 0.993 140 Q CA 2.432 58.319 55.803 0.140 0.000 0.862 140 Q CB -0.260 28.536 28.738 0.096 0.000 0.915 140 Q HN 0.452 nan 8.270 nan 0.000 0.416 141 N N -1.653 117.092 118.700 0.075 0.000 2.275 141 N HA 0.072 4.811 4.740 -0.001 0.000 0.236 141 N C -0.083 175.460 175.510 0.056 0.000 1.154 141 N CA 0.523 53.607 53.050 0.057 0.000 0.866 141 N CB 1.128 39.634 38.487 0.033 0.000 1.093 141 N HN 0.291 nan 8.380 nan 0.000 0.515 142 T N -3.209 111.395 114.554 0.083 0.000 2.966 142 T HA 0.104 4.453 4.350 -0.001 0.000 0.254 142 T C 1.369 176.160 174.700 0.150 0.000 0.961 142 T CA -0.223 61.928 62.100 0.085 0.000 0.915 142 T CB -0.065 68.819 68.868 0.028 0.000 1.186 142 T HN -0.030 nan 8.240 nan 0.000 0.505 143 L N 1.217 122.567 121.223 0.213 0.000 2.083 143 L HA 0.394 4.733 4.340 -0.001 0.000 0.209 143 L C 0.491 177.446 176.870 0.142 0.000 1.083 143 L CA 1.494 56.471 54.840 0.228 0.000 0.752 143 L CB -0.475 41.716 42.059 0.220 0.000 0.899 143 L HN 0.374 nan 8.230 nan 0.000 0.433 144 L N 0.527 121.813 121.223 0.105 0.000 2.295 144 L HA 0.284 4.623 4.340 -0.001 0.000 0.285 144 L C 0.063 176.968 176.870 0.059 0.000 1.035 144 L CA -0.751 54.132 54.840 0.071 0.000 0.806 144 L CB 0.931 43.025 42.059 0.057 0.000 1.214 144 L HN 0.076 nan 8.230 nan 0.000 0.426 145 N N 0.681 119.409 118.700 0.047 0.000 2.371 145 N HA -0.014 4.725 4.740 -0.001 0.000 0.243 145 N C 1.183 176.710 175.510 0.029 0.000 1.287 145 N CA 0.258 53.329 53.050 0.036 0.000 0.911 145 N CB 1.083 39.587 38.487 0.028 0.000 1.142 145 N HN 0.708 nan 8.380 nan 0.000 0.451 146 S N 1.042 116.757 115.700 0.024 0.000 2.374 146 S HA -0.252 4.217 4.470 -0.001 0.000 0.227 146 S C 1.119 175.728 174.600 0.016 0.000 1.037 146 S CA 1.595 59.807 58.200 0.020 0.000 1.024 146 S CB -0.540 62.670 63.200 0.017 0.000 0.861 146 S HN 0.760 nan 8.310 nan 0.000 0.456 147 N N 1.550 120.258 118.700 0.014 0.000 2.571 147 N HA 0.256 4.996 4.740 -0.001 0.000 0.189 147 N C 1.267 176.781 175.510 0.008 0.000 1.154 147 N CA 0.799 53.854 53.050 0.010 0.000 0.907 147 N CB -0.692 37.799 38.487 0.007 0.000 0.977 147 N HN 0.713 nan 8.380 nan 0.000 0.449 148 G N -1.005 107.802 108.800 0.012 0.000 2.199 148 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 148 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 148 G C 0.244 175.147 174.900 0.004 0.000 0.982 148 G CA 0.534 45.640 45.100 0.010 0.000 0.632 148 G HN 0.836 nan 8.290 nan 0.000 0.529 149 T N 0.109 114.664 114.554 0.002 0.000 2.913 149 T HA 0.621 4.970 4.350 -0.001 0.000 0.297 149 T C 0.784 175.484 174.700 -0.000 0.000 1.029 149 T CA -0.786 61.309 62.100 -0.009 0.000 1.104 149 T CB 1.482 70.343 68.868 -0.012 0.000 0.964 149 T HN 0.417 nan 8.240 nan 0.000 0.532 150 I N 3.506 124.063 120.570 -0.021 0.000 2.668 150 I HA 0.006 4.175 4.170 -0.001 0.000 0.285 150 I C 1.291 177.427 176.117 0.032 0.000 1.168 150 I CA -0.158 61.141 61.300 -0.001 0.000 1.424 150 I CB -0.717 37.239 38.000 -0.074 0.000 1.377 150 I HN 0.838 nan 8.210 nan 0.000 0.560 151 N N 6.482 125.231 118.700 0.081 0.000 2.454 151 N HA -0.048 4.691 4.740 -0.001 0.000 0.260 151 N C 0.913 176.512 175.510 0.149 0.000 1.218 151 N CA -0.088 53.021 53.050 0.099 0.000 0.904 151 N CB 0.947 39.498 38.487 0.107 0.000 1.065 151 N HN 0.388 nan 8.380 nan 0.000 0.462 152 K N 2.470 122.948 120.400 0.131 0.000 2.103 152 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 152 K C 1.584 178.313 176.600 0.216 0.000 1.052 152 K CA 1.224 57.622 56.287 0.185 0.000 0.945 152 K CB -0.367 32.206 32.500 0.122 0.000 0.722 152 K HN 0.585 nan 8.250 nan 0.000 0.443 153 T N 1.315 115.958 114.554 0.148 0.000 2.812 153 T HA -0.062 4.288 4.350 -0.001 0.000 0.264 153 T C 1.946 176.737 174.700 0.152 0.000 1.042 153 T CA 1.331 63.502 62.100 0.119 0.000 1.140 153 T CB -0.139 68.777 68.868 0.079 0.000 0.870 153 T HN 0.291 nan 8.240 nan 0.000 0.445 154 A N 1.084 124.023 122.820 0.198 0.000 1.933 154 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 154 A C 1.981 179.774 177.584 0.347 0.000 1.175 154 A CA 1.303 53.522 52.037 0.303 0.000 0.628 154 A CB -0.896 18.297 19.000 0.321 0.000 0.814 154 A HN 0.505 nan 8.150 nan 0.000 0.444 155 F N 0.976 121.003 119.950 0.128 0.000 2.186 155 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 155 F C 2.088 177.930 175.800 0.069 0.000 1.090 155 F CA 1.829 59.872 58.000 0.071 0.000 1.307 155 F CB -0.124 38.903 39.000 0.044 0.000 1.019 155 F HN 0.215 nan 8.300 nan 0.000 0.489 156 E N 0.615 120.749 120.200 -0.109 0.000 2.106 156 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 156 E C 2.159 178.690 176.600 -0.116 0.000 0.984 156 E CA 0.851 57.126 56.400 -0.208 0.000 0.806 156 E CB -0.273 29.398 29.700 -0.048 0.000 0.750 156 E HN 0.390 nan 8.360 nan 0.000 0.458 157 K N 0.619 121.042 120.400 0.040 0.000 2.097 157 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 157 K C 2.070 178.764 176.600 0.156 0.000 1.050 157 K CA 0.992 57.355 56.287 0.126 0.000 0.938 157 K CB -0.350 32.287 32.500 0.227 0.000 0.718 157 K HN 0.063 nan 8.250 nan 0.000 0.442 158 A N 1.885 124.764 122.820 0.097 0.000 1.930 158 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 158 A C 2.124 179.671 177.584 -0.061 0.000 1.175 158 A CA 1.386 53.359 52.037 -0.106 0.000 0.627 158 A CB -0.261 18.550 19.000 -0.316 0.000 0.815 158 A HN 0.220 nan 8.150 nan 0.000 0.443 159 K N -0.380 119.893 120.400 -0.212 0.000 2.026 159 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 159 K C 2.323 178.848 176.600 -0.125 0.000 1.048 159 K CA 1.198 57.356 56.287 -0.215 0.000 0.929 159 K CB -0.340 31.924 32.500 -0.393 0.000 0.713 159 K HN 0.443 nan 8.250 nan 0.000 0.439 160 A N 1.672 124.422 122.820 -0.118 0.000 1.933 160 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 160 A C 2.034 179.535 177.584 -0.138 0.000 1.175 160 A CA 1.700 53.676 52.037 -0.100 0.000 0.628 160 A CB -0.308 18.647 19.000 -0.075 0.000 0.814 160 A HN 0.244 nan 8.150 nan 0.000 0.444 161 K N -2.400 117.884 120.400 -0.193 0.000 2.103 161 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 161 K C 0.809 177.063 176.600 -0.577 0.000 1.052 161 K CA 1.414 57.441 56.287 -0.434 0.000 0.945 161 K CB -0.089 32.056 32.500 -0.593 0.000 0.722 161 K HN 0.417 nan 8.250 nan 0.000 0.443 162 F N -0.367 119.518 119.950 -0.110 0.000 2.778 162 F HA 0.221 4.748 4.527 -0.001 0.000 0.314 162 F C 0.032 175.746 175.800 -0.143 0.000 1.073 162 F CA -0.791 57.129 58.000 -0.132 0.000 1.218 162 F CB 0.188 39.108 39.000 -0.134 0.000 1.037 162 F HN -0.115 nan 8.300 nan 0.000 0.594 163 L N 1.962 123.203 121.223 0.031 0.000 2.455 163 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 163 L C 0.849 177.687 176.870 -0.053 0.000 1.174 163 L CA 0.014 54.843 54.840 -0.017 0.000 0.869 163 L CB -0.414 41.625 42.059 -0.034 0.000 1.130 163 L HN 0.374 nan 8.230 nan 0.000 0.474 164 N N 2.203 120.848 118.700 -0.091 0.000 2.754 164 N HA -0.224 4.515 4.740 -0.001 0.000 0.248 164 N C -1.069 174.308 175.510 -0.223 0.000 1.093 164 N CA 1.183 54.187 53.050 -0.076 0.000 0.699 164 N CB -0.632 37.903 38.487 0.080 0.000 1.016 164 N HN 0.744 nan 8.380 nan 0.000 0.552 165 K N -0.188 119.954 120.400 -0.431 0.000 2.435 165 K HA 0.335 4.655 4.320 -0.001 0.000 0.251 165 K C -1.008 175.376 176.600 -0.361 0.000 0.954 165 K CA -0.893 55.228 56.287 -0.275 0.000 0.820 165 K CB 1.173 33.603 32.500 -0.117 0.000 1.292 165 K HN 0.001 nan 8.250 nan 0.000 0.436 166 D N 1.417 121.719 120.400 -0.163 0.000 2.339 166 D HA 0.207 4.846 4.640 -0.001 0.000 0.245 166 D C -0.409 175.765 176.300 -0.211 0.000 1.115 166 D CA 0.144 54.062 54.000 -0.138 0.000 0.917 166 D CB 0.881 41.658 40.800 -0.039 0.000 1.192 166 D HN 0.241 nan 8.370 nan 0.000 0.428 167 R N 1.614 121.878 120.500 -0.392 0.000 2.538 167 R HA 0.439 4.778 4.340 -0.001 0.000 0.292 167 R C -1.644 174.317 176.300 -0.565 0.000 1.008 167 R CA -0.848 54.960 56.100 -0.486 0.000 0.896 167 R CB 0.944 30.858 30.300 -0.644 0.000 1.187 167 R HN 0.257 nan 8.270 nan 0.000 0.440 168 L N 3.190 124.164 121.223 -0.416 0.000 2.289 168 L HA 0.469 4.808 4.340 -0.001 0.000 0.285 168 L C -0.880 175.693 176.870 -0.496 0.000 1.049 168 L CA -0.110 54.442 54.840 -0.479 0.000 0.804 168 L CB 1.443 43.164 42.059 -0.563 0.000 1.195 168 L HN 0.647 nan 8.230 nan 0.000 0.428 169 E N 3.181 123.146 120.200 -0.392 0.000 2.165 169 E HA 0.238 4.587 4.350 -0.001 0.000 0.266 169 E C -0.475 175.945 176.600 -0.299 0.000 0.889 169 E CA -0.157 56.108 56.400 -0.226 0.000 0.756 169 E CB 0.785 30.511 29.700 0.043 0.000 1.131 169 E HN 0.533 nan 8.360 nan 0.000 0.411 170 Y N 2.403 122.651 120.300 -0.087 0.000 2.220 170 Y HA 0.175 4.724 4.550 -0.001 0.000 0.291 170 Y C 1.590 177.458 175.900 -0.054 0.000 1.129 170 Y CA 1.299 59.348 58.100 -0.085 0.000 1.161 170 Y CB -0.384 38.063 38.460 -0.022 0.000 0.997 170 Y HN 0.596 nan 8.280 nan 0.000 0.522 171 G N -1.450 107.441 108.800 0.152 0.000 2.653 171 G HA2 0.149 4.108 3.960 -0.001 0.000 0.265 171 G HA3 0.149 4.108 3.960 -0.001 0.000 0.265 171 G C -1.086 173.812 174.900 -0.003 0.000 1.237 171 G CA -0.523 44.653 45.100 0.126 0.000 0.946 171 G HN 0.101 nan 8.290 nan 0.000 0.522 172 Y N -1.220 119.182 120.300 0.170 0.000 2.314 172 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 172 Y C 0.884 176.844 175.900 0.100 0.000 1.266 172 Y CA 0.082 58.225 58.100 0.073 0.000 1.391 172 Y CB 0.935 39.367 38.460 -0.047 0.000 1.306 172 Y HN 0.115 nan 8.280 nan 0.000 0.558 173 I N 1.842 122.513 120.570 0.168 0.000 2.354 173 I HA 0.207 4.377 4.170 -0.001 0.000 0.286 173 I C -0.571 175.618 176.117 0.119 0.000 1.007 173 I CA -0.396 60.952 61.300 0.080 0.000 1.167 173 I CB 1.043 38.962 38.000 -0.134 0.000 1.320 173 I HN 0.503 nan 8.210 nan 0.000 0.458 174 S N 4.423 120.249 115.700 0.209 0.000 2.523 174 S HA 0.520 4.990 4.470 -0.001 0.000 0.275 174 S C 0.280 175.008 174.600 0.214 0.000 1.281 174 S CA -0.555 57.798 58.200 0.256 0.000 1.050 174 S CB 1.086 64.496 63.200 0.350 0.000 0.937 174 S HN 0.788 nan 8.310 nan 0.000 0.492 175 T N -0.442 114.250 114.554 0.230 0.000 2.804 175 T HA 0.775 5.125 4.350 -0.001 0.000 0.290 175 T C -0.506 174.422 174.700 0.379 0.000 1.099 175 T CA -0.832 61.413 62.100 0.241 0.000 1.011 175 T CB 1.776 70.732 68.868 0.145 0.000 1.291 175 T HN 0.419 nan 8.240 nan 0.000 0.523 176 S N -0.962 115.001 115.700 0.438 0.000 2.570 176 S HA 0.526 4.996 4.470 -0.001 0.000 0.286 176 S C 0.900 175.732 174.600 0.387 0.000 1.099 176 S CA -0.982 57.455 58.200 0.395 0.000 0.913 176 S CB 1.135 64.597 63.200 0.436 0.000 1.085 176 S HN 0.725 nan 8.310 nan 0.000 0.480 177 L N 1.976 123.374 121.223 0.292 0.000 2.191 177 L HA 0.045 4.385 4.340 -0.001 0.000 0.212 177 L C 0.751 177.827 176.870 0.344 0.000 1.103 177 L CA 1.139 56.137 54.840 0.263 0.000 0.769 177 L CB -0.231 41.832 42.059 0.007 0.000 0.908 177 L HN 0.520 nan 8.230 nan 0.000 0.438 178 M N -1.667 118.054 119.600 0.203 0.000 2.691 178 M HA 0.206 4.685 4.480 -0.001 0.000 0.293 178 M C -0.320 175.838 176.300 -0.236 0.000 1.259 178 M CA -0.686 54.561 55.300 -0.088 0.000 0.827 178 M CB 1.881 34.447 32.600 -0.056 0.000 1.753 178 M HN -0.261 nan 8.290 nan 0.000 0.465 179 N N 1.852 120.146 118.700 -0.676 0.000 2.971 179 N HA 0.213 4.953 4.740 -0.001 0.000 0.294 179 N C -0.811 174.650 175.510 -0.081 0.000 1.210 179 N CA -0.291 52.555 53.050 -0.340 0.000 1.157 179 N CB -0.418 37.786 38.487 -0.471 0.000 1.450 179 N HN 0.491 nan 8.380 nan 0.000 0.527 180 V N 0.308 120.242 119.914 0.034 0.000 3.441 180 V HA 0.179 4.298 4.120 -0.001 0.000 0.300 180 V C 1.592 177.661 176.094 -0.041 0.000 1.091 180 V CA 0.193 62.476 62.300 -0.028 0.000 1.099 180 V CB 0.364 32.148 31.823 -0.064 0.000 1.138 180 V HN 0.495 nan 8.190 nan 0.000 0.471 181 S N -1.193 114.465 115.700 -0.071 0.000 2.402 181 S HA -0.243 4.227 4.470 -0.001 0.000 0.229 181 S C 1.808 176.356 174.600 -0.086 0.000 1.021 181 S CA 1.482 59.647 58.200 -0.060 0.000 0.974 181 S CB -0.785 62.383 63.200 -0.054 0.000 0.800 181 S HN 0.903 nan 8.310 nan 0.000 0.484 182 Q N 0.011 119.697 119.800 -0.189 0.000 2.118 182 Q HA -0.202 4.137 4.340 -0.001 0.000 0.211 182 Q C 1.179 177.057 176.000 -0.203 0.000 0.998 182 Q CA 2.035 57.657 55.803 -0.301 0.000 0.872 182 Q CB -0.204 28.171 28.738 -0.606 0.000 0.925 182 Q HN 0.677 nan 8.270 nan 0.000 0.414 183 F N -1.448 118.499 119.950 -0.005 0.000 2.714 183 F HA 0.299 4.826 4.527 -0.000 0.000 0.294 183 F C 1.980 177.769 175.800 -0.018 0.000 1.120 183 F CA 0.297 58.294 58.000 -0.006 0.000 1.398 183 F CB -0.487 38.519 39.000 0.009 0.000 1.120 183 F HN 0.095 nan 8.300 nan 0.000 0.589 184 A N 0.048 122.949 122.820 0.135 0.000 2.014 184 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 184 A C 2.407 180.016 177.584 0.042 0.000 1.163 184 A CA 1.542 53.618 52.037 0.065 0.000 0.652 184 A CB -1.233 17.777 19.000 0.017 0.000 0.808 184 A HN 0.333 nan 8.150 nan 0.000 0.449 185 G N -0.845 107.981 108.800 0.042 0.000 3.042 185 G HA2 0.179 4.138 3.960 -0.001 0.000 0.212 185 G HA3 0.179 4.138 3.960 -0.001 0.000 0.212 185 G C 0.754 175.676 174.900 0.036 0.000 1.166 185 G CA -0.474 44.643 45.100 0.028 0.000 0.767 185 G HN 0.449 nan 8.290 nan 0.000 0.546 186 R N 0.454 120.987 120.500 0.055 0.000 2.531 186 R HA 0.215 4.554 4.340 -0.001 0.000 0.273 186 R C -1.365 174.948 176.300 0.022 0.000 1.070 186 R CA -1.498 54.630 56.100 0.047 0.000 1.112 186 R CB 1.041 31.382 30.300 0.069 0.000 1.049 186 R HN -0.023 nan 8.270 nan 0.000 0.508 187 P HA -0.036 nan 4.420 nan 0.000 0.229 187 P C 0.003 177.296 177.300 -0.011 0.000 1.160 187 P CA 1.224 64.329 63.100 0.008 0.000 0.777 187 P CB 0.434 32.151 31.700 0.028 0.000 0.814 188 I N 0.906 121.458 120.570 -0.030 0.000 2.436 188 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 188 I C -0.096 175.945 176.117 -0.127 0.000 1.010 188 I CA -1.033 60.224 61.300 -0.072 0.000 1.098 188 I CB 2.076 40.032 38.000 -0.074 0.000 1.266 188 I HN -0.283 nan 8.210 nan 0.000 0.434 189 I N 4.856 125.352 120.570 -0.123 0.000 2.433 189 I HA 0.374 4.544 4.170 -0.001 0.000 0.292 189 I C -0.031 175.949 176.117 -0.227 0.000 1.001 189 I CA -0.343 60.873 61.300 -0.140 0.000 1.119 189 I CB 1.793 39.770 38.000 -0.038 0.000 1.289 189 I HN 0.475 nan 8.210 nan 0.000 0.438 190 T N 6.395 120.731 114.554 -0.363 0.000 2.779 190 T HA 0.381 4.731 4.350 -0.001 0.000 0.280 190 T C 0.007 174.305 174.700 -0.671 0.000 0.987 190 T CA -0.791 60.948 62.100 -0.602 0.000 0.966 190 T CB 1.378 69.691 68.868 -0.926 0.000 0.933 190 T HN 0.340 nan 8.240 nan 0.000 0.442 191 K N 2.941 122.939 120.400 -0.669 0.000 2.281 191 K HA 0.400 4.720 4.320 -0.001 0.000 0.272 191 K C -1.066 175.103 176.600 -0.718 0.000 1.048 191 K CA -0.460 55.382 56.287 -0.742 0.000 0.898 191 K CB 0.789 32.975 32.500 -0.524 0.000 1.128 191 K HN 0.410 nan 8.250 nan 0.000 0.460 192 F N 2.587 122.263 119.950 -0.458 0.000 2.404 192 F HA 0.241 4.767 4.527 -0.001 0.000 0.354 192 F C 0.587 176.190 175.800 -0.329 0.000 1.122 192 F CA -0.754 57.035 58.000 -0.352 0.000 1.080 192 F CB 1.070 39.882 39.000 -0.313 0.000 1.131 192 F HN 0.141 nan 8.300 nan 0.000 0.471 193 K N 3.615 123.897 120.400 -0.196 0.000 2.310 193 K HA 0.448 4.767 4.320 -0.001 0.000 0.290 193 K C -0.913 175.603 176.600 -0.139 0.000 1.077 193 K CA -0.362 55.644 56.287 -0.468 0.000 0.922 193 K CB 1.070 32.955 32.500 -1.026 0.000 1.057 193 K HN 0.316 nan 8.250 nan 0.000 0.479 194 V N 2.844 122.820 119.914 0.103 0.000 2.384 194 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 194 V C 0.150 176.449 176.094 0.340 0.000 1.020 194 V CA -0.992 61.421 62.300 0.188 0.000 0.850 194 V CB 1.357 33.263 31.823 0.139 0.000 0.987 194 V HN 0.859 nan 8.190 nan 0.000 0.436 195 A N 4.361 127.353 122.820 0.286 0.000 2.340 195 A HA 0.460 4.780 4.320 -0.001 0.000 0.268 195 A C 0.374 178.045 177.584 0.146 0.000 1.100 195 A CA -0.399 51.780 52.037 0.237 0.000 0.803 195 A CB 0.253 19.362 19.000 0.182 0.000 1.043 195 A HN 0.873 nan 8.150 nan 0.000 0.488 196 K N 0.411 120.865 120.400 0.090 0.000 2.569 196 K HA 0.152 4.471 4.320 -0.001 0.000 0.280 196 K C 1.280 177.933 176.600 0.089 0.000 0.984 196 K CA 1.548 57.889 56.287 0.090 0.000 1.064 196 K CB -0.183 32.345 32.500 0.046 0.000 0.866 196 K HN 1.684 nan 8.250 nan 0.000 0.492 197 G N 2.041 110.901 108.800 0.100 0.000 2.241 197 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.244 197 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.244 197 G C -0.070 174.881 174.900 0.086 0.000 0.998 197 G CA 0.279 45.428 45.100 0.083 0.000 0.621 197 G HN 0.667 nan 8.290 nan 0.000 0.519 198 S N 1.044 116.803 115.700 0.099 0.000 2.585 198 S HA 0.454 4.923 4.470 -0.001 0.000 0.273 198 S C 0.465 175.126 174.600 0.102 0.000 1.339 198 S CA -0.182 58.069 58.200 0.085 0.000 1.028 198 S CB 1.115 64.366 63.200 0.085 0.000 0.906 198 S HN 0.482 nan 8.310 nan 0.000 0.528 199 K N 1.488 121.928 120.400 0.067 0.000 2.379 199 K HA 0.507 4.826 4.320 -0.001 0.000 0.284 199 K C -0.320 176.368 176.600 0.147 0.000 1.044 199 K CA 0.006 56.362 56.287 0.115 0.000 0.974 199 K CB 0.498 32.985 32.500 -0.021 0.000 0.962 199 K HN 0.689 nan 8.250 nan 0.000 0.474 200 A N 1.783 124.793 122.820 0.316 0.000 2.572 200 A HA 0.556 4.875 4.320 -0.001 0.000 0.303 200 A C -0.961 176.816 177.584 0.323 0.000 1.059 200 A CA -0.598 51.647 52.037 0.348 0.000 0.788 200 A CB 1.394 20.557 19.000 0.272 0.000 1.282 200 A HN 0.708 nan 8.150 nan 0.000 0.397 201 G N 0.349 109.335 108.800 0.310 0.000 2.666 201 G HA2 0.537 4.496 3.960 -0.001 0.000 0.303 201 G HA3 0.537 4.496 3.960 -0.001 0.000 0.303 201 G C -1.211 173.895 174.900 0.343 0.000 1.412 201 G CA -0.485 44.734 45.100 0.198 0.000 0.979 201 G HN 1.100 nan 8.290 nan 0.000 0.507 202 Y N 4.549 125.074 120.300 0.375 0.000 2.624 202 Y HA 0.315 4.864 4.550 -0.001 0.000 0.354 202 Y C 1.469 177.500 175.900 0.219 0.000 1.051 202 Y CA -0.661 57.600 58.100 0.268 0.000 1.377 202 Y CB 0.599 39.193 38.460 0.223 0.000 1.168 202 Y HN 0.533 nan 8.280 nan 0.000 0.525 203 I N 0.917 121.432 120.570 -0.092 0.000 3.904 203 I HA 0.167 4.337 4.170 -0.001 0.000 0.333 203 I C 0.685 176.642 176.117 -0.266 0.000 1.361 203 I CA 0.036 61.275 61.300 -0.102 0.000 1.116 203 I CB 0.198 38.176 38.000 -0.037 0.000 1.028 203 I HN 0.365 nan 8.210 nan 0.000 0.398 204 D N 3.350 123.438 120.400 -0.520 0.000 2.117 204 D HA -0.075 4.564 4.640 -0.001 0.000 0.197 204 D C -0.436 175.676 176.300 -0.313 0.000 0.987 204 D CA 1.534 55.287 54.000 -0.412 0.000 0.829 204 D CB -1.271 39.234 40.800 -0.492 0.000 0.961 204 D HN 0.376 nan 8.370 nan 0.000 0.460 205 P HA 0.028 nan 4.420 nan 0.000 0.230 205 P C 1.322 178.356 177.300 -0.443 0.000 1.158 205 P CA 0.645 63.457 63.100 -0.480 0.000 0.769 205 P CB 0.066 31.211 31.700 -0.924 0.000 0.807 206 I N -2.664 117.707 120.570 -0.331 0.000 2.867 206 I HA 0.033 4.202 4.170 -0.001 0.000 0.265 206 I C 0.875 176.922 176.117 -0.118 0.000 1.162 206 I CA 0.595 61.802 61.300 -0.155 0.000 1.471 206 I CB 0.240 38.214 38.000 -0.043 0.000 1.123 206 I HN -0.143 nan 8.210 nan 0.000 0.440 207 S N -0.304 115.309 115.700 -0.143 0.000 2.614 207 S HA 0.594 5.063 4.470 -0.001 0.000 0.275 207 S C 0.410 174.873 174.600 -0.228 0.000 1.161 207 S CA -0.386 57.724 58.200 -0.150 0.000 0.969 207 S CB 1.705 64.894 63.200 -0.019 0.000 1.059 207 S HN 0.166 nan 8.310 nan 0.000 0.482 208 A N 3.646 126.225 122.820 -0.401 0.000 2.168 208 A HA 0.184 4.503 4.320 -0.001 0.000 0.215 208 A C 0.792 178.170 177.584 -0.343 0.000 1.152 208 A CA 0.932 52.726 52.037 -0.404 0.000 0.716 208 A CB -0.582 18.127 19.000 -0.486 0.000 0.794 208 A HN 0.756 nan 8.150 nan 0.000 0.465 209 F N 0.016 119.935 119.950 -0.052 0.000 2.797 209 F HA 0.401 4.927 4.527 -0.001 0.000 0.302 209 F C 1.482 177.250 175.800 -0.053 0.000 1.130 209 F CA -0.477 57.493 58.000 -0.050 0.000 1.387 209 F CB -0.706 38.268 39.000 -0.044 0.000 1.107 209 F HN 0.175 nan 8.300 nan 0.000 0.577 210 A N 0.449 123.304 122.820 0.058 0.000 2.332 210 A HA 0.569 4.889 4.320 -0.001 0.000 0.258 210 A C 1.074 178.647 177.584 -0.018 0.000 1.087 210 A CA 0.111 52.161 52.037 0.021 0.000 0.802 210 A CB -0.298 18.677 19.000 -0.041 0.000 1.042 210 A HN 0.310 nan 8.150 nan 0.000 0.489 211 G N -0.704 108.082 108.800 -0.024 0.000 2.653 211 G HA2 0.540 4.499 3.960 -0.001 0.000 0.265 211 G HA3 0.540 4.499 3.960 -0.001 0.000 0.265 211 G C 0.405 175.253 174.900 -0.086 0.000 1.237 211 G CA 0.055 45.112 45.100 -0.072 0.000 0.946 211 G HN 1.538 nan 8.290 nan 0.000 0.522 212 A N -0.517 122.243 122.820 -0.101 0.000 2.492 212 A HA 0.465 4.784 4.320 -0.001 0.000 0.254 212 A C 1.086 178.652 177.584 -0.031 0.000 1.091 212 A CA -0.194 51.800 52.037 -0.071 0.000 0.768 212 A CB -0.473 18.484 19.000 -0.070 0.000 1.028 212 A HN 1.447 nan 8.150 nan 0.000 0.498 213 L N -0.021 121.187 121.223 -0.025 0.000 3.781 213 L HA -0.209 4.131 4.340 -0.001 0.000 0.426 213 L C 0.582 177.480 176.870 0.048 0.000 1.197 213 L CA 0.803 55.677 54.840 0.056 0.000 0.907 213 L CB -1.839 40.304 42.059 0.141 0.000 1.812 213 L HN 0.953 nan 8.230 nan 0.000 0.956 214 E N 1.430 121.586 120.200 -0.073 0.000 2.366 214 E HA 0.232 4.581 4.350 -0.001 0.000 0.266 214 E C 0.138 176.775 176.600 0.062 0.000 1.015 214 E CA -0.256 56.162 56.400 0.030 0.000 0.906 214 E CB 0.562 30.271 29.700 0.014 0.000 0.979 214 E HN 0.144 nan 8.360 nan 0.000 0.443 215 M N 5.536 125.250 119.600 0.190 0.000 2.114 215 M HA 0.258 4.737 4.480 -0.001 0.000 0.332 215 M C -0.826 175.598 176.300 0.207 0.000 1.014 215 M CA -0.995 54.450 55.300 0.241 0.000 0.956 215 M CB 0.929 33.708 32.600 0.298 0.000 1.551 215 M HN 0.532 nan 8.290 nan 0.000 0.427 216 L N 4.985 126.333 121.223 0.209 0.000 2.312 216 L HA 0.567 4.907 4.340 -0.001 0.000 0.281 216 L C -1.069 176.005 176.870 0.340 0.000 1.070 216 L CA -0.040 54.935 54.840 0.225 0.000 0.805 216 L CB 0.718 42.859 42.059 0.137 0.000 1.174 216 L HN 0.623 nan 8.230 nan 0.000 0.434 217 L N 6.497 127.820 121.223 0.167 0.000 2.331 217 L HA 0.616 4.955 4.340 -0.001 0.000 0.275 217 L C -2.075 174.644 176.870 -0.252 0.000 1.022 217 L CA -2.067 52.729 54.840 -0.072 0.000 0.812 217 L CB 1.625 43.592 42.059 -0.155 0.000 1.257 217 L HN 0.505 nan 8.230 nan 0.000 0.435 218 P HA 0.075 nan 4.420 nan 0.000 0.272 218 P C -1.013 176.086 177.300 -0.334 0.000 1.230 218 P CA -0.470 62.210 63.100 -0.699 0.000 0.788 218 P CB 0.431 31.621 31.700 -0.850 0.000 0.949 219 R N 1.167 121.362 120.500 -0.508 0.000 2.738 219 R HA 0.097 4.436 4.340 -0.001 0.000 0.268 219 R C 0.465 176.668 176.300 -0.163 0.000 1.062 219 R CA -0.236 55.561 56.100 -0.504 0.000 1.158 219 R CB -0.343 29.436 30.300 -0.868 0.000 1.046 219 R HN 0.613 nan 8.270 nan 0.000 0.493 220 H N -0.796 118.158 119.070 -0.194 0.000 2.839 220 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 220 H C -1.092 174.148 175.328 -0.147 0.000 1.224 220 H CA 0.857 56.818 56.048 -0.144 0.000 1.144 220 H CB -0.941 28.771 29.762 -0.083 0.000 1.372 220 H HN 0.705 nan 8.280 nan 0.000 0.408 221 S N 0.293 115.938 115.700 -0.093 0.000 2.586 221 S HA 0.416 4.885 4.470 -0.001 0.000 0.274 221 S C 0.533 175.092 174.600 -0.068 0.000 1.281 221 S CA -0.250 57.914 58.200 -0.061 0.000 1.035 221 S CB 2.019 65.175 63.200 -0.073 0.000 0.962 221 S HN 0.344 nan 8.310 nan 0.000 0.512 222 T N 2.963 117.499 114.554 -0.029 0.000 2.807 222 T HA 0.581 4.930 4.350 -0.001 0.000 0.279 222 T C -1.091 173.645 174.700 0.061 0.000 0.993 222 T CA -0.462 61.594 62.100 -0.074 0.000 0.970 222 T CB 0.444 69.270 68.868 -0.070 0.000 0.950 222 T HN 0.567 nan 8.240 nan 0.000 0.441 223 Y N 0.068 120.376 120.300 0.013 0.000 2.512 223 Y HA 0.655 5.205 4.550 -0.001 0.000 0.348 223 Y C -0.442 175.520 175.900 0.103 0.000 0.990 223 Y CA -1.378 56.771 58.100 0.082 0.000 1.033 223 Y CB 1.158 39.714 38.460 0.161 0.000 1.259 223 Y HN 0.589 nan 8.280 nan 0.000 0.461 224 H N 3.834 123.001 119.070 0.162 0.000 2.488 224 H HA 0.450 5.006 4.556 -0.001 0.000 0.322 224 H C -1.096 174.311 175.328 0.131 0.000 1.078 224 H CA -0.738 55.358 56.048 0.081 0.000 1.260 224 H CB 1.290 31.078 29.762 0.044 0.000 1.425 224 H HN 0.869 nan 8.280 nan 0.000 0.471 225 I N 5.782 126.230 120.570 -0.204 0.000 2.322 225 I HA -0.051 4.119 4.170 -0.001 0.000 0.292 225 I C 0.795 176.896 176.117 -0.026 0.000 1.060 225 I CA -0.098 61.170 61.300 -0.052 0.000 1.309 225 I CB 0.711 38.685 38.000 -0.044 0.000 1.415 225 I HN 0.596 nan 8.210 nan 0.000 0.492 226 D N 3.980 124.434 120.400 0.089 0.000 2.305 226 D HA 0.031 4.671 4.640 -0.001 0.000 0.206 226 D C 0.076 176.407 176.300 0.052 0.000 0.974 226 D CA 0.914 54.988 54.000 0.124 0.000 0.871 226 D CB 0.357 41.209 40.800 0.087 0.000 0.947 226 D HN 0.556 nan 8.370 nan 0.000 0.516 227 D N -0.862 119.547 120.400 0.016 0.000 2.745 227 D HA 0.292 4.931 4.640 -0.001 0.000 0.221 227 D C -1.553 174.755 176.300 0.014 0.000 1.237 227 D CA -0.394 53.615 54.000 0.014 0.000 0.781 227 D CB 1.631 42.435 40.800 0.006 0.000 1.575 227 D HN -0.279 nan 8.370 nan 0.000 0.482 228 M N 3.307 122.938 119.600 0.053 0.000 2.165 228 M HA 0.465 4.944 4.480 -0.001 0.000 0.283 228 M C -0.906 175.540 176.300 0.242 0.000 0.978 228 M CA -0.667 54.703 55.300 0.118 0.000 0.948 228 M CB 2.220 34.882 32.600 0.103 0.000 1.599 228 M HN 0.376 nan 8.290 nan 0.000 0.450 229 R N 2.823 123.448 120.500 0.207 0.000 2.774 229 R HA 0.816 5.155 4.340 -0.001 0.000 0.272 229 R C -1.699 174.567 176.300 -0.055 0.000 1.000 229 R CA -0.992 55.216 56.100 0.179 0.000 0.906 229 R CB 1.608 31.957 30.300 0.082 0.000 1.227 229 R HN 0.617 nan 8.270 nan 0.000 0.468 230 L N 1.734 122.786 121.223 -0.285 0.000 2.453 230 L HA 0.233 4.573 4.340 -0.001 0.000 0.261 230 L C 0.922 177.693 176.870 -0.164 0.000 1.179 230 L CA -0.501 54.124 54.840 -0.359 0.000 0.813 230 L CB 1.249 43.020 42.059 -0.480 0.000 1.110 230 L HN 0.914 nan 8.230 nan 0.000 0.466 231 S N -0.287 115.332 115.700 -0.135 0.000 2.617 231 S HA 0.066 4.535 4.470 -0.001 0.000 0.259 231 S C 1.208 175.766 174.600 -0.071 0.000 1.301 231 S CA -0.189 57.963 58.200 -0.080 0.000 0.984 231 S CB 1.198 64.360 63.200 -0.064 0.000 0.954 231 S HN 0.740 nan 8.310 nan 0.000 0.572 232 S N 0.642 116.315 115.700 -0.046 0.000 2.368 232 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 232 S C 1.245 175.822 174.600 -0.039 0.000 1.030 232 S CA 1.232 59.410 58.200 -0.037 0.000 0.999 232 S CB -1.070 62.115 63.200 -0.024 0.000 0.844 232 S HN 0.906 nan 8.310 nan 0.000 0.459 233 D N 0.738 121.115 120.400 -0.039 0.000 2.355 233 D HA 0.200 4.840 4.640 -0.001 0.000 0.218 233 D C 1.462 177.734 176.300 -0.047 0.000 1.004 233 D CA 0.703 54.682 54.000 -0.036 0.000 0.880 233 D CB -0.958 39.826 40.800 -0.028 0.000 0.911 233 D HN 0.702 nan 8.370 nan 0.000 0.528 234 G N 0.598 109.356 108.800 -0.070 0.000 2.143 234 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.248 234 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.248 234 G C 0.867 175.713 174.900 -0.090 0.000 0.991 234 G CA 0.470 45.512 45.100 -0.097 0.000 0.689 234 G HN 0.473 nan 8.290 nan 0.000 0.522 235 K N -0.685 119.674 120.400 -0.069 0.000 2.358 235 K HA 0.252 4.572 4.320 -0.001 0.000 0.197 235 K C 0.944 177.514 176.600 -0.050 0.000 1.025 235 K CA 0.341 56.599 56.287 -0.048 0.000 1.104 235 K CB 0.458 32.941 32.500 -0.029 0.000 0.855 235 K HN 0.525 nan 8.250 nan 0.000 0.531 236 Q N 0.200 119.955 119.800 -0.076 0.000 2.456 236 Q HA 0.443 4.783 4.340 -0.001 0.000 0.284 236 Q C -1.251 174.685 176.000 -0.107 0.000 1.061 236 Q CA -0.672 55.091 55.803 -0.067 0.000 0.799 236 Q CB 2.700 31.409 28.738 -0.048 0.000 1.445 236 Q HN 0.032 nan 8.270 nan 0.000 0.411 237 I N 2.385 122.910 120.570 -0.076 0.000 2.354 237 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 237 I C -0.590 175.499 176.117 -0.047 0.000 0.989 237 I CA -0.584 60.679 61.300 -0.062 0.000 1.188 237 I CB 1.118 39.137 38.000 0.031 0.000 1.342 237 I HN 0.401 nan 8.210 nan 0.000 0.457 238 I N 7.467 128.013 120.570 -0.041 0.000 2.328 238 I HA 0.380 4.550 4.170 -0.001 0.000 0.287 238 I C -0.231 175.855 176.117 -0.052 0.000 1.012 238 I CA -0.271 60.998 61.300 -0.051 0.000 1.195 238 I CB 0.962 38.939 38.000 -0.038 0.000 1.350 238 I HN 0.355 nan 8.210 nan 0.000 0.464 239 I N 5.601 126.102 120.570 -0.115 0.000 2.377 239 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 239 I C -0.079 175.904 176.117 -0.224 0.000 0.987 239 I CA -0.308 60.909 61.300 -0.139 0.000 1.185 239 I CB 1.774 39.673 38.000 -0.169 0.000 1.341 239 I HN 0.456 nan 8.210 nan 0.000 0.455 240 T N 5.460 119.913 114.554 -0.168 0.000 2.779 240 T HA 0.707 5.056 4.350 -0.001 0.000 0.280 240 T C -0.364 174.239 174.700 -0.163 0.000 0.987 240 T CA -0.555 61.424 62.100 -0.202 0.000 0.966 240 T CB 1.484 70.274 68.868 -0.131 0.000 0.933 240 T HN 0.700 nan 8.240 nan 0.000 0.442 241 A N 2.624 125.312 122.820 -0.219 0.000 2.398 241 A HA 0.699 5.018 4.320 -0.001 0.000 0.301 241 A C -0.056 177.537 177.584 0.015 0.000 1.041 241 A CA -0.812 51.196 52.037 -0.047 0.000 0.711 241 A CB 1.250 20.227 19.000 -0.038 0.000 1.240 241 A HN 0.624 nan 8.150 nan 0.000 0.420 242 T N 3.168 117.781 114.554 0.098 0.000 2.728 242 T HA 0.386 4.736 4.350 -0.001 0.000 0.296 242 T C 0.219 175.022 174.700 0.170 0.000 0.940 242 T CA 0.059 62.195 62.100 0.061 0.000 1.013 242 T CB 0.149 69.034 68.868 0.028 0.000 0.912 242 T HN 0.639 nan 8.240 nan 0.000 0.484 243 M N 4.859 124.542 119.600 0.139 0.000 2.238 243 M HA 0.459 4.938 4.480 -0.001 0.000 0.347 243 M C -0.518 175.841 176.300 0.098 0.000 1.173 243 M CA 0.375 55.753 55.300 0.130 0.000 1.147 243 M CB 0.005 32.618 32.600 0.023 0.000 1.547 243 M HN 0.599 nan 8.290 nan 0.000 0.455 244 M N 1.842 121.496 119.600 0.090 0.000 2.821 244 M HA 0.670 5.150 4.480 -0.001 0.000 0.294 244 M C 0.721 177.038 176.300 0.028 0.000 1.195 244 M CA -0.657 54.678 55.300 0.058 0.000 0.784 244 M CB 1.207 33.842 32.600 0.058 0.000 1.755 244 M HN 0.792 nan 8.290 nan 0.000 0.477 245 G N -0.018 108.793 108.800 0.018 0.000 2.527 245 G HA2 0.399 4.358 3.960 -0.001 0.000 0.279 245 G HA3 0.399 4.358 3.960 -0.001 0.000 0.279 245 G C -0.286 174.609 174.900 -0.009 0.000 1.374 245 G CA -0.008 45.091 45.100 -0.002 0.000 1.053 245 G HN 0.753 nan 8.290 nan 0.000 0.539 246 T N 0.000 114.542 114.554 -0.020 0.000 3.816 246 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 246 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 246 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658