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 1gze_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 STSCMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL 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 0.000 175.650 175.510 0.233 0.000 1.280 44 N CA 0.000 53.130 53.050 0.133 0.000 0.885 44 N CB 0.000 38.596 38.487 0.183 0.000 1.341 45 T N -0.387 114.258 114.554 0.151 0.000 2.904 45 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 45 T C -0.282 174.559 174.700 0.235 0.000 1.018 45 T CA -0.084 62.128 62.100 0.186 0.000 1.075 45 T CB 1.018 69.928 68.868 0.070 0.000 0.986 45 T HN 0.285 nan 8.240 nan 0.000 0.523 46 Y N 0.250 120.514 120.300 -0.059 0.000 2.409 46 Y HA 0.412 4.961 4.550 -0.002 0.000 0.343 46 Y C 0.441 176.259 175.900 -0.137 0.000 0.973 46 Y CA -1.461 56.587 58.100 -0.087 0.000 1.064 46 Y CB 2.147 40.557 38.460 -0.082 0.000 1.207 46 Y HN 0.564 nan 8.280 nan 0.000 0.452 47 Q N 3.115 122.838 119.800 -0.129 0.000 2.337 47 Q HA 0.098 4.437 4.340 -0.002 0.000 0.270 47 Q C -0.998 174.768 176.000 -0.390 0.000 1.002 47 Q CA 0.380 56.001 55.803 -0.302 0.000 0.888 47 Q CB 0.661 29.121 28.738 -0.464 0.000 1.222 47 Q HN 0.686 nan 8.270 nan 0.000 0.400 48 E N 3.532 123.497 120.200 -0.393 0.000 2.256 48 E HA 0.312 4.661 4.350 -0.002 0.000 0.268 48 E C -1.384 174.998 176.600 -0.363 0.000 0.877 48 E CA -0.769 55.465 56.400 -0.278 0.000 0.757 48 E CB 0.750 30.442 29.700 -0.014 0.000 1.183 48 E HN 0.527 nan 8.360 nan 0.000 0.418 49 F N 2.333 122.288 119.950 0.007 0.000 2.391 49 F HA 0.164 4.690 4.527 -0.001 0.000 0.359 49 F C 1.542 177.326 175.800 -0.026 0.000 1.122 49 F CA -0.448 57.536 58.000 -0.028 0.000 1.120 49 F CB 1.566 40.538 39.000 -0.047 0.000 1.142 49 F HN 0.440 nan 8.300 nan 0.000 0.483 50 T N -1.418 113.238 114.554 0.170 0.000 3.086 50 T HA 0.148 4.497 4.350 -0.002 0.000 0.250 50 T C 0.255 174.994 174.700 0.065 0.000 1.074 50 T CA -0.132 62.015 62.100 0.078 0.000 0.988 50 T CB -0.416 68.486 68.868 0.057 0.000 0.988 50 T HN 0.366 nan 8.240 nan 0.000 0.530 51 N N -0.064 118.692 118.700 0.095 0.000 2.310 51 N HA 0.401 5.140 4.740 -0.002 0.000 0.292 51 N C 0.747 176.266 175.510 0.015 0.000 1.049 51 N CA -0.857 52.220 53.050 0.044 0.000 0.849 51 N CB 1.144 39.656 38.487 0.041 0.000 1.532 51 N HN -0.099 nan 8.380 nan 0.000 0.479 52 I N 1.105 121.673 120.570 -0.003 0.000 2.163 52 I HA -0.248 3.921 4.170 -0.002 0.000 0.243 52 I C 0.787 176.878 176.117 -0.043 0.000 1.085 52 I CA 1.358 62.648 61.300 -0.017 0.000 1.347 52 I CB -0.285 37.708 38.000 -0.012 0.000 1.044 52 I HN 0.666 nan 8.210 nan 0.000 0.408 53 D N 0.625 121.002 120.400 -0.038 0.000 2.097 53 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 53 D C 2.203 178.450 176.300 -0.087 0.000 0.989 53 D CA 1.169 55.140 54.000 -0.048 0.000 0.827 53 D CB -0.424 40.359 40.800 -0.028 0.000 0.966 53 D HN 0.431 nan 8.370 nan 0.000 0.456 54 Q N 0.064 119.812 119.800 -0.086 0.000 2.291 54 Q HA -0.035 4.304 4.340 -0.002 0.000 0.206 54 Q C 2.008 177.782 176.000 -0.377 0.000 0.976 54 Q CA 1.031 56.759 55.803 -0.124 0.000 0.875 54 Q CB 0.004 28.731 28.738 -0.018 0.000 0.927 54 Q HN 0.227 nan 8.270 nan 0.000 0.450 55 A N 1.030 123.583 122.820 -0.445 0.000 1.898 55 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 55 A C 1.951 179.312 177.584 -0.372 0.000 1.183 55 A CA 1.170 52.770 52.037 -0.729 0.000 0.622 55 A CB -0.173 18.629 19.000 -0.330 0.000 0.824 55 A HN 0.099 nan 8.150 nan 0.000 0.444 56 K N -0.240 120.047 120.400 -0.189 0.000 2.148 56 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 56 K C 2.098 178.575 176.600 -0.203 0.000 1.050 56 K CA 1.005 57.211 56.287 -0.135 0.000 0.942 56 K CB -0.249 32.234 32.500 -0.028 0.000 0.724 56 K HN 0.418 nan 8.250 nan 0.000 0.446 57 A N 0.255 122.976 122.820 -0.166 0.000 1.845 57 A HA -0.204 4.115 4.320 -0.002 0.000 0.215 57 A C 1.944 179.425 177.584 -0.171 0.000 1.195 57 A CA 1.516 53.471 52.037 -0.136 0.000 0.616 57 A CB -1.244 17.706 19.000 -0.083 0.000 0.832 57 A HN 0.650 nan 8.150 nan 0.000 0.443 58 W N 0.805 121.900 121.300 -0.342 0.000 2.321 58 W HA -0.170 4.489 4.660 -0.002 0.000 0.306 58 W C 2.196 178.499 176.519 -0.360 0.000 1.217 58 W CA 2.375 59.547 57.345 -0.288 0.000 1.257 58 W CB -0.427 28.831 29.460 -0.338 0.000 1.145 58 W HN 0.298 nan 8.180 nan 0.000 0.509 59 G N -0.201 108.364 108.800 -0.390 0.000 2.433 59 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.216 59 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.216 59 G C 1.300 175.737 174.900 -0.771 0.000 1.186 59 G CA 1.305 45.755 45.100 -1.082 0.000 0.779 59 G HN 0.445 nan 8.290 nan 0.000 0.543 60 N N 0.835 119.249 118.700 -0.477 0.000 2.120 60 N HA -0.066 4.673 4.740 -0.002 0.000 0.188 60 N C 2.587 177.949 175.510 -0.248 0.000 1.024 60 N CA 0.767 53.682 53.050 -0.224 0.000 0.852 60 N CB -0.162 38.244 38.487 -0.135 0.000 1.003 60 N HN 0.334 nan 8.380 nan 0.000 0.424 61 A N 1.237 123.868 122.820 -0.316 0.000 1.978 61 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 61 A C 2.135 179.471 177.584 -0.414 0.000 1.170 61 A CA 1.290 53.135 52.037 -0.320 0.000 0.636 61 A CB -0.231 18.573 19.000 -0.326 0.000 0.810 61 A HN 0.240 nan 8.150 nan 0.000 0.448 62 Q N -1.623 117.838 119.800 -0.565 0.000 2.020 62 Q HA -0.135 4.205 4.340 -0.002 0.000 0.198 62 Q C 2.023 177.509 176.000 -0.857 0.000 0.974 62 Q CA 1.663 57.083 55.803 -0.640 0.000 0.829 62 Q CB -0.896 27.426 28.738 -0.693 0.000 0.894 62 Q HN 0.794 nan 8.270 nan 0.000 0.433 63 Y N 2.502 122.284 120.300 -0.865 0.000 2.114 63 Y HA -0.274 4.274 4.550 -0.002 0.000 0.282 63 Y C 2.342 177.874 175.900 -0.613 0.000 1.165 63 Y CA 2.066 59.604 58.100 -0.937 0.000 1.148 63 Y CB -0.256 38.039 38.460 -0.276 0.000 0.972 63 Y HN 0.100 nan 8.280 nan 0.000 0.504 64 K N 0.545 120.671 120.400 -0.456 0.000 2.228 64 K HA -0.206 4.113 4.320 -0.002 0.000 0.205 64 K C 1.073 177.460 176.600 -0.355 0.000 1.045 64 K CA 1.923 57.982 56.287 -0.379 0.000 0.931 64 K CB -0.166 32.197 32.500 -0.228 0.000 0.727 64 K HN 0.358 nan 8.250 nan 0.000 0.458 65 K N -0.420 119.749 120.400 -0.384 0.000 2.440 65 K HA 0.053 4.372 4.320 -0.002 0.000 0.206 65 K C 0.400 176.945 176.600 -0.093 0.000 1.025 65 K CA -0.377 55.779 56.287 -0.219 0.000 1.135 65 K CB 0.368 32.765 32.500 -0.171 0.000 0.856 65 K HN 0.031 nan 8.250 nan 0.000 0.502 66 Y N 1.011 121.206 120.300 -0.174 0.000 2.586 66 Y HA 0.103 4.652 4.550 -0.002 0.000 0.240 66 Y C 1.837 177.663 175.900 -0.123 0.000 0.998 66 Y CA 0.775 58.800 58.100 -0.125 0.000 1.019 66 Y CB -0.519 37.870 38.460 -0.118 0.000 1.047 66 Y HN 0.238 nan 8.280 nan 0.000 0.468 67 G N -0.701 108.140 108.800 0.068 0.000 2.330 67 G HA2 -0.100 3.860 3.960 -0.002 0.000 0.125 67 G HA3 -0.100 3.860 3.960 -0.002 0.000 0.125 67 G C -0.711 174.184 174.900 -0.008 0.000 1.060 67 G CA -0.479 44.615 45.100 -0.009 0.000 0.743 67 G HN 0.220 nan 8.290 nan 0.000 0.480 68 L N 1.792 123.017 121.223 0.005 0.000 2.453 68 L HA 0.422 4.761 4.340 -0.002 0.000 0.272 68 L C 1.757 178.623 176.870 -0.006 0.000 1.182 68 L CA 0.244 55.081 54.840 -0.006 0.000 0.858 68 L CB 0.849 42.929 42.059 0.035 0.000 1.120 68 L HN 0.546 nan 8.230 nan 0.000 0.474 69 S N 3.267 118.959 115.700 -0.015 0.000 2.587 69 S HA 0.110 4.579 4.470 -0.002 0.000 0.252 69 S C 0.918 175.519 174.600 0.001 0.000 1.282 69 S CA -0.235 57.960 58.200 -0.009 0.000 0.977 69 S CB 0.601 63.794 63.200 -0.011 0.000 1.015 69 S HN 0.693 nan 8.310 nan 0.000 0.557 70 K N 0.181 120.583 120.400 0.003 0.000 2.354 70 K HA 0.178 4.497 4.320 -0.002 0.000 0.194 70 K C 2.086 178.691 176.600 0.008 0.000 1.045 70 K CA 0.892 57.185 56.287 0.009 0.000 1.026 70 K CB -1.070 31.435 32.500 0.008 0.000 0.866 70 K HN 0.585 nan 8.250 nan 0.000 0.530 71 S N 1.977 117.679 115.700 0.002 0.000 2.395 71 S HA -0.039 4.430 4.470 -0.002 0.000 0.225 71 S C 1.839 176.436 174.600 -0.005 0.000 1.027 71 S CA 0.665 58.867 58.200 0.003 0.000 0.965 71 S CB -0.163 63.039 63.200 0.003 0.000 0.812 71 S HN 0.366 nan 8.310 nan 0.000 0.482 72 E N 1.926 122.115 120.200 -0.018 0.000 2.047 72 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 72 E C 2.045 178.623 176.600 -0.036 0.000 0.987 72 E CA 0.851 57.224 56.400 -0.045 0.000 0.799 72 E CB -0.185 29.473 29.700 -0.070 0.000 0.752 72 E HN 0.473 nan 8.360 nan 0.000 0.449 73 K N 0.945 121.342 120.400 -0.005 0.000 2.160 73 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 73 K C 2.016 178.625 176.600 0.015 0.000 1.047 73 K CA 1.251 57.549 56.287 0.019 0.000 0.930 73 K CB -0.065 32.464 32.500 0.049 0.000 0.720 73 K HN 0.176 nan 8.250 nan 0.000 0.450 74 E N 0.083 120.291 120.200 0.014 0.000 2.216 74 E HA -0.089 4.261 4.350 -0.002 0.000 0.192 74 E C 1.962 178.580 176.600 0.031 0.000 0.988 74 E CA 0.536 56.950 56.400 0.025 0.000 0.834 74 E CB 0.067 29.782 29.700 0.023 0.000 0.772 74 E HN 0.312 nan 8.360 nan 0.000 0.479 75 A N 1.819 124.646 122.820 0.012 0.000 1.845 75 A HA -0.191 4.128 4.320 -0.002 0.000 0.215 75 A C 2.089 179.693 177.584 0.034 0.000 1.195 75 A CA 1.116 53.160 52.037 0.013 0.000 0.616 75 A CB -0.540 18.440 19.000 -0.033 0.000 0.832 75 A HN 0.124 nan 8.150 nan 0.000 0.443 76 I N 0.211 120.774 120.570 -0.013 0.000 2.248 76 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 76 I C 2.509 178.697 176.117 0.119 0.000 1.107 76 I CA 1.345 62.656 61.300 0.018 0.000 1.373 76 I CB -1.571 36.409 38.000 -0.034 0.000 1.055 76 I HN 0.139 nan 8.210 nan 0.000 0.418 77 V N 0.671 120.638 119.914 0.087 0.000 2.261 77 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 77 V C 2.620 178.798 176.094 0.140 0.000 1.047 77 V CA 2.075 64.447 62.300 0.120 0.000 1.015 77 V CB -0.815 31.057 31.823 0.083 0.000 0.642 77 V HN 0.372 nan 8.190 nan 0.000 0.446 78 S N -0.895 114.868 115.700 0.105 0.000 2.365 78 S HA -0.302 4.167 4.470 -0.002 0.000 0.225 78 S C 1.870 176.502 174.600 0.053 0.000 1.039 78 S CA 2.327 60.573 58.200 0.077 0.000 1.033 78 S CB -0.603 62.641 63.200 0.074 0.000 0.887 78 S HN 0.680 nan 8.310 nan 0.000 0.447 79 Y N 2.530 122.832 120.300 0.003 0.000 2.128 79 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 79 Y C 2.470 178.374 175.900 0.007 0.000 1.154 79 Y CA 1.899 59.993 58.100 -0.011 0.000 1.149 79 Y CB -0.994 37.417 38.460 -0.082 0.000 0.976 79 Y HN 0.183 nan 8.280 nan 0.000 0.505 80 T N 0.255 114.800 114.554 -0.014 0.000 3.051 80 T HA -0.115 4.234 4.350 -0.002 0.000 0.269 80 T C 1.708 176.335 174.700 -0.121 0.000 1.127 80 T CA 1.433 63.517 62.100 -0.028 0.000 1.107 80 T CB -0.109 68.864 68.868 0.174 0.000 0.898 80 T HN 0.311 nan 8.240 nan 0.000 0.517 81 K N 0.547 120.861 120.400 -0.143 0.000 2.141 81 K HA 0.167 4.486 4.320 -0.002 0.000 0.202 81 K C 0.957 177.406 176.600 -0.252 0.000 1.045 81 K CA 0.472 56.601 56.287 -0.264 0.000 0.971 81 K CB 0.461 32.859 32.500 -0.171 0.000 0.795 81 K HN -0.006 nan 8.250 nan 0.000 0.459 82 S N 0.910 116.483 115.700 -0.212 0.000 2.438 82 S HA 0.267 4.737 4.470 -0.002 0.000 0.227 82 S C 0.460 174.923 174.600 -0.228 0.000 1.265 82 S CA -0.281 57.814 58.200 -0.175 0.000 1.265 82 S CB 1.082 64.225 63.200 -0.096 0.000 0.987 82 S HN 0.343 nan 8.310 nan 0.000 0.502 83 A N 2.047 124.651 122.820 -0.361 0.000 1.842 83 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 83 A C 2.306 179.816 177.584 -0.123 0.000 1.206 83 A CA 2.328 54.097 52.037 -0.446 0.000 0.630 83 A CB -1.217 17.556 19.000 -0.378 0.000 0.839 83 A HN 0.534 nan 8.150 nan 0.000 0.447 84 S N -0.050 115.612 115.700 -0.063 0.000 2.369 84 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 84 S C 1.909 176.534 174.600 0.041 0.000 1.043 84 S CA 1.594 59.801 58.200 0.011 0.000 1.074 84 S CB -0.546 62.654 63.200 0.000 0.000 0.962 84 S HN 0.621 nan 8.310 nan 0.000 0.433 85 E N 0.959 121.167 120.200 0.013 0.000 2.049 85 E HA -0.168 4.181 4.350 -0.002 0.000 0.198 85 E C 2.135 178.790 176.600 0.092 0.000 1.007 85 E CA 1.167 57.585 56.400 0.031 0.000 0.809 85 E CB -0.555 29.142 29.700 -0.006 0.000 0.749 85 E HN 0.547 nan 8.360 nan 0.000 0.450 86 I N 1.552 122.190 120.570 0.113 0.000 2.226 86 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 86 I C 2.107 178.408 176.117 0.306 0.000 1.100 86 I CA 0.840 62.284 61.300 0.241 0.000 1.374 86 I CB -0.336 37.834 38.000 0.283 0.000 1.057 86 I HN 0.037 nan 8.210 nan 0.000 0.413 87 N N 1.191 120.048 118.700 0.262 0.000 2.109 87 N HA -0.094 4.645 4.740 -0.002 0.000 0.188 87 N C 1.992 177.620 175.510 0.198 0.000 1.034 87 N CA 1.615 54.815 53.050 0.250 0.000 0.846 87 N CB -0.845 37.777 38.487 0.224 0.000 1.010 87 N HN 0.373 nan 8.380 nan 0.000 0.425 88 G N 1.474 110.372 108.800 0.163 0.000 2.507 88 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.221 88 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.221 88 G C 1.552 176.551 174.900 0.165 0.000 1.119 88 G CA 1.038 46.222 45.100 0.141 0.000 0.751 88 G HN 0.377 nan 8.290 nan 0.000 0.574 89 K N -0.518 120.022 120.400 0.233 0.000 2.314 89 K HA 0.317 4.637 4.320 -0.002 0.000 0.198 89 K C 2.313 179.111 176.600 0.330 0.000 1.045 89 K CA -0.047 56.462 56.287 0.370 0.000 0.988 89 K CB -0.012 32.817 32.500 0.548 0.000 0.783 89 K HN 0.236 nan 8.250 nan 0.000 0.484 90 L N 0.569 121.921 121.223 0.216 0.000 2.156 90 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 90 L C 2.345 179.229 176.870 0.024 0.000 1.095 90 L CA 1.081 55.949 54.840 0.045 0.000 0.770 90 L CB -0.103 41.997 42.059 0.069 0.000 0.914 90 L HN 0.126 nan 8.230 nan 0.000 0.439 91 R N -0.686 119.877 120.500 0.106 0.000 2.064 91 R HA -0.188 4.151 4.340 -0.002 0.000 0.228 91 R C 2.251 178.549 176.300 -0.002 0.000 1.144 91 R CA 1.291 57.462 56.100 0.118 0.000 0.932 91 R CB -0.409 29.991 30.300 0.167 0.000 0.833 91 R HN 0.142 nan 8.270 nan 0.000 0.429 92 Q N 0.943 120.771 119.800 0.046 0.000 2.047 92 Q HA -0.172 4.168 4.340 -0.002 0.000 0.211 92 Q C 1.115 177.091 176.000 -0.040 0.000 1.005 92 Q CA 1.872 57.693 55.803 0.030 0.000 0.866 92 Q CB -0.183 28.604 28.738 0.081 0.000 0.938 92 Q HN 0.302 nan 8.270 nan 0.000 0.414 93 N N 0.422 119.090 118.700 -0.053 0.000 2.362 93 N HA 0.010 4.750 4.740 -0.002 0.000 0.204 93 N C -0.753 174.591 175.510 -0.276 0.000 1.166 93 N CA 0.172 53.152 53.050 -0.117 0.000 0.831 93 N CB 0.313 38.755 38.487 -0.074 0.000 1.008 93 N HN 0.240 nan 8.380 nan 0.000 0.472 94 K N 0.155 120.269 120.400 -0.477 0.000 3.278 94 K HA -0.226 4.093 4.320 -0.002 0.000 0.270 94 K C 0.765 176.955 176.600 -0.683 0.000 0.955 94 K CA 0.375 56.019 56.287 -1.071 0.000 0.723 94 K CB -1.679 30.356 32.500 -0.774 0.000 1.382 94 K HN 0.505 nan 8.250 nan 0.000 0.461 95 G N -1.263 107.317 108.800 -0.366 0.000 2.155 95 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.257 95 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.257 95 G C 0.167 174.958 174.900 -0.183 0.000 0.983 95 G CA 0.205 45.234 45.100 -0.118 0.000 0.676 95 G HN 0.309 nan 8.290 nan 0.000 0.528 96 V N 2.503 122.267 119.914 -0.249 0.000 2.439 96 V HA 0.501 4.620 4.120 -0.002 0.000 0.282 96 V C 1.500 177.366 176.094 -0.379 0.000 1.039 96 V CA -0.217 61.948 62.300 -0.226 0.000 0.913 96 V CB 1.441 33.171 31.823 -0.154 0.000 0.983 96 V HN 0.412 nan 8.190 nan 0.000 0.460 97 I N 1.271 121.667 120.570 -0.290 0.000 4.139 97 I HA 0.165 4.334 4.170 -0.002 0.000 0.335 97 I C 1.319 177.394 176.117 -0.070 0.000 1.327 97 I CA 0.446 61.530 61.300 -0.359 0.000 1.112 97 I CB -1.185 36.703 38.000 -0.187 0.000 1.058 97 I HN 0.611 nan 8.210 nan 0.000 0.396 98 N N 2.663 121.342 118.700 -0.035 0.000 2.013 98 N HA -0.126 4.613 4.740 -0.002 0.000 0.195 98 N C 1.702 177.271 175.510 0.099 0.000 1.051 98 N CA 1.587 54.658 53.050 0.035 0.000 0.851 98 N CB -0.350 38.145 38.487 0.012 0.000 1.044 98 N HN 0.515 nan 8.380 nan 0.000 0.422 99 G N -0.077 108.786 108.800 0.106 0.000 3.186 99 G HA2 0.010 3.969 3.960 -0.002 0.000 0.214 99 G HA3 0.010 3.969 3.960 -0.002 0.000 0.214 99 G C -0.224 174.839 174.900 0.272 0.000 1.222 99 G CA -0.136 45.050 45.100 0.143 0.000 0.921 99 G HN 0.045 nan 8.290 nan 0.000 0.504 100 F N 0.088 120.048 119.950 0.016 0.000 2.403 100 F HA 0.486 5.012 4.527 -0.001 0.000 0.326 100 F C -1.929 173.885 175.800 0.023 0.000 1.081 100 F CA -3.059 54.954 58.000 0.023 0.000 1.041 100 F CB 1.667 40.687 39.000 0.032 0.000 1.234 100 F HN -0.144 nan 8.300 nan 0.000 0.503 101 P HA 0.067 nan 4.420 nan 0.000 0.266 101 P C 0.362 177.697 177.300 0.059 0.000 1.195 101 P CA 0.443 63.533 63.100 -0.018 0.000 0.768 101 P CB 0.535 32.171 31.700 -0.106 0.000 0.838 102 S N 2.513 118.243 115.700 0.049 0.000 2.378 102 S HA -0.254 4.215 4.470 -0.002 0.000 0.229 102 S C 1.679 176.317 174.600 0.064 0.000 1.052 102 S CA 1.921 60.155 58.200 0.058 0.000 1.084 102 S CB -0.978 62.244 63.200 0.038 0.000 0.950 102 S HN 0.691 nan 8.310 nan 0.000 0.440 103 N N 2.348 121.076 118.700 0.046 0.000 2.004 103 N HA -0.143 4.596 4.740 -0.002 0.000 0.196 103 N C 1.716 177.274 175.510 0.081 0.000 1.064 103 N CA 1.308 54.388 53.050 0.049 0.000 0.855 103 N CB -1.102 37.403 38.487 0.029 0.000 1.056 103 N HN 0.306 nan 8.380 nan 0.000 0.423 104 L N 1.402 122.677 121.223 0.087 0.000 2.051 104 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 104 L C 2.474 179.490 176.870 0.244 0.000 1.076 104 L CA 1.143 56.078 54.840 0.158 0.000 0.758 104 L CB -0.892 41.246 42.059 0.131 0.000 0.890 104 L HN 0.278 nan 8.230 nan 0.000 0.433 105 I N -0.849 119.869 120.570 0.246 0.000 2.113 105 I HA -0.422 3.747 4.170 -0.002 0.000 0.242 105 I C 2.461 178.663 176.117 0.141 0.000 1.064 105 I CA 1.799 63.226 61.300 0.211 0.000 1.320 105 I CB -0.519 37.576 38.000 0.159 0.000 1.028 105 I HN 0.243 nan 8.210 nan 0.000 0.406 106 K N 0.176 120.643 120.400 0.111 0.000 2.057 106 K HA -0.222 4.097 4.320 -0.002 0.000 0.206 106 K C 2.233 178.884 176.600 0.086 0.000 1.050 106 K CA 1.255 57.591 56.287 0.082 0.000 0.935 106 K CB -0.225 32.312 32.500 0.062 0.000 0.715 106 K HN 0.333 nan 8.250 nan 0.000 0.439 107 Q N 0.619 120.480 119.800 0.102 0.000 2.096 107 Q HA -0.213 4.126 4.340 -0.002 0.000 0.208 107 Q C 2.030 178.094 176.000 0.107 0.000 0.993 107 Q CA 1.870 57.733 55.803 0.099 0.000 0.862 107 Q CB -0.018 28.794 28.738 0.123 0.000 0.915 107 Q HN 0.137 nan 8.270 nan 0.000 0.416 108 V N 0.681 120.692 119.914 0.162 0.000 2.515 108 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 108 V C 1.812 178.006 176.094 0.167 0.000 1.058 108 V CA 1.915 64.341 62.300 0.210 0.000 1.064 108 V CB -0.443 31.527 31.823 0.245 0.000 0.675 108 V HN 0.372 nan 8.190 nan 0.000 0.461 109 E N -0.077 120.192 120.200 0.115 0.000 2.150 109 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 109 E C 2.214 178.852 176.600 0.063 0.000 0.985 109 E CA 0.978 57.429 56.400 0.085 0.000 0.814 109 E CB -0.097 29.641 29.700 0.063 0.000 0.752 109 E HN 0.504 nan 8.360 nan 0.000 0.466 110 L N 0.200 121.450 121.223 0.044 0.000 2.044 110 L HA -0.152 4.187 4.340 -0.002 0.000 0.205 110 L C 2.397 179.241 176.870 -0.042 0.000 1.075 110 L CA 0.362 55.205 54.840 0.004 0.000 0.747 110 L CB -0.273 41.786 42.059 -0.001 0.000 0.903 110 L HN 0.198 nan 8.230 nan 0.000 0.435 111 L N 0.079 121.270 121.223 -0.052 0.000 2.012 111 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 111 L C 2.148 178.981 176.870 -0.062 0.000 1.073 111 L CA 1.878 56.612 54.840 -0.176 0.000 0.748 111 L CB -0.777 41.136 42.059 -0.244 0.000 0.891 111 L HN 0.233 nan 8.230 nan 0.000 0.431 112 D N -0.369 120.127 120.400 0.159 0.000 2.088 112 D HA -0.252 4.388 4.640 -0.002 0.000 0.191 112 D C 2.188 178.615 176.300 0.210 0.000 0.992 112 D CA 1.505 55.693 54.000 0.313 0.000 0.831 112 D CB -0.134 40.799 40.800 0.222 0.000 0.973 112 D HN 0.249 nan 8.370 nan 0.000 0.447 113 K N 0.574 121.027 120.400 0.088 0.000 2.211 113 K HA -0.123 4.196 4.320 -0.002 0.000 0.204 113 K C 1.930 178.517 176.600 -0.023 0.000 1.047 113 K CA 1.203 57.515 56.287 0.041 0.000 0.935 113 K CB -0.038 32.473 32.500 0.019 0.000 0.728 113 K HN 0.083 nan 8.250 nan 0.000 0.452 114 S N -0.530 115.095 115.700 -0.126 0.000 2.547 114 S HA -0.088 4.381 4.470 -0.002 0.000 0.235 114 S C 1.370 175.740 174.600 -0.383 0.000 0.980 114 S CA 0.520 58.557 58.200 -0.271 0.000 0.941 114 S CB -0.325 62.653 63.200 -0.371 0.000 0.763 114 S HN 0.227 nan 8.310 nan 0.000 0.532 115 F N 2.112 122.014 119.950 -0.080 0.000 2.780 115 F HA 0.342 4.869 4.527 -0.001 0.000 0.299 115 F C 1.979 177.741 175.800 -0.063 0.000 1.146 115 F CA -0.206 57.746 58.000 -0.079 0.000 1.428 115 F CB -0.345 38.638 39.000 -0.028 0.000 1.115 115 F HN 0.242 nan 8.300 nan 0.000 0.583 116 N N 0.299 119.041 118.700 0.070 0.000 2.550 116 N HA -0.080 4.659 4.740 -0.002 0.000 0.186 116 N C 1.336 176.854 175.510 0.013 0.000 1.110 116 N CA 0.836 53.915 53.050 0.048 0.000 0.912 116 N CB 0.040 38.545 38.487 0.031 0.000 0.968 116 N HN 0.342 nan 8.380 nan 0.000 0.448 117 K N -0.570 119.801 120.400 -0.048 0.000 2.399 117 K HA 0.303 4.622 4.320 -0.002 0.000 0.196 117 K C 0.323 176.861 176.600 -0.102 0.000 1.103 117 K CA 0.142 56.396 56.287 -0.056 0.000 0.986 117 K CB 0.611 33.064 32.500 -0.078 0.000 0.952 117 K HN -0.001 nan 8.250 nan 0.000 0.541 118 M N 2.757 122.205 119.600 -0.252 0.000 2.664 118 M HA 0.197 4.676 4.480 -0.002 0.000 0.332 118 M C -0.823 175.527 176.300 0.084 0.000 1.354 118 M CA 0.008 55.130 55.300 -0.296 0.000 1.399 118 M CB 0.291 32.563 32.600 -0.547 0.000 1.224 118 M HN -0.212 nan 8.290 nan 0.000 0.479 119 K N 1.047 121.544 120.400 0.162 0.000 2.281 119 K HA 0.516 4.835 4.320 -0.002 0.000 0.242 119 K C -0.218 176.514 176.600 0.220 0.000 0.971 119 K CA -0.584 55.806 56.287 0.171 0.000 0.834 119 K CB 2.034 34.609 32.500 0.124 0.000 1.181 119 K HN 0.299 nan 8.250 nan 0.000 0.435 120 T N 1.994 116.684 114.554 0.226 0.000 2.767 120 T HA 0.307 4.656 4.350 -0.002 0.000 0.288 120 T C -1.875 172.957 174.700 0.220 0.000 0.963 120 T CA -1.922 60.359 62.100 0.302 0.000 1.019 120 T CB 0.725 69.803 68.868 0.351 0.000 0.923 120 T HN 0.243 nan 8.240 nan 0.000 0.468 121 P HA 0.263 nan 4.420 nan 0.000 0.257 121 P C -0.310 177.087 177.300 0.162 0.000 1.325 121 P CA 0.119 63.312 63.100 0.156 0.000 0.850 121 P CB 0.388 32.159 31.700 0.118 0.000 1.324 122 E N -0.407 119.907 120.200 0.191 0.000 2.449 122 E HA 0.300 4.649 4.350 -0.002 0.000 0.278 122 E C -0.693 175.884 176.600 -0.038 0.000 0.992 122 E CA -0.987 55.465 56.400 0.087 0.000 0.807 122 E CB 0.810 30.594 29.700 0.141 0.000 1.350 122 E HN -0.111 nan 8.360 nan 0.000 0.462 123 N N 1.604 120.183 118.700 -0.202 0.000 2.444 123 N HA 0.376 5.115 4.740 -0.002 0.000 0.271 123 N C -0.346 174.955 175.510 -0.348 0.000 1.069 123 N CA 0.038 52.798 53.050 -0.484 0.000 0.965 123 N CB 0.573 38.505 38.487 -0.924 0.000 1.092 123 N HN 0.381 nan 8.380 nan 0.000 0.476 124 I N -1.912 118.554 120.570 -0.173 0.000 3.074 124 I HA 0.567 4.736 4.170 -0.002 0.000 0.310 124 I C -0.538 175.648 176.117 0.115 0.000 1.153 124 I CA -1.020 60.226 61.300 -0.090 0.000 0.993 124 I CB 2.117 40.014 38.000 -0.171 0.000 1.237 124 I HN 0.025 nan 8.210 nan 0.000 0.443 125 M N 4.280 123.891 119.600 0.018 0.000 2.227 125 M HA 0.572 5.051 4.480 -0.002 0.000 0.335 125 M C -1.148 175.170 176.300 0.029 0.000 1.053 125 M CA -0.468 54.834 55.300 0.004 0.000 0.973 125 M CB 2.011 34.573 32.600 -0.062 0.000 1.623 125 M HN 0.505 nan 8.290 nan 0.000 0.434 126 L N 2.579 123.807 121.223 0.008 0.000 2.322 126 L HA 0.708 5.048 4.340 -0.002 0.000 0.269 126 L C -1.170 175.735 176.870 0.057 0.000 1.012 126 L CA -0.745 54.190 54.840 0.159 0.000 0.815 126 L CB 1.757 43.883 42.059 0.112 0.000 1.295 126 L HN 0.479 nan 8.230 nan 0.000 0.438 127 F N 0.473 120.541 119.950 0.197 0.000 2.561 127 F HA 0.731 5.257 4.527 -0.001 0.000 0.321 127 F C 0.044 175.916 175.800 0.120 0.000 1.065 127 F CA -0.728 57.380 58.000 0.179 0.000 0.934 127 F CB 1.945 41.068 39.000 0.205 0.000 1.215 127 F HN 0.319 nan 8.300 nan 0.000 0.471 128 R N 0.248 120.746 120.500 -0.003 0.000 2.707 128 R HA 0.775 5.114 4.340 -0.002 0.000 0.272 128 R C -1.287 174.499 176.300 -0.857 0.000 1.011 128 R CA -0.791 54.935 56.100 -0.623 0.000 0.893 128 R CB 2.179 32.368 30.300 -0.185 0.000 1.233 128 R HN 0.894 nan 8.270 nan 0.000 0.464 129 G N 1.604 109.537 108.800 -1.445 0.000 2.452 129 G HA2 0.501 4.460 3.960 -0.002 0.000 0.324 129 G HA3 0.501 4.460 3.960 -0.002 0.000 0.324 129 G C -1.435 173.229 174.900 -0.392 0.000 1.214 129 G CA -0.255 44.450 45.100 -0.657 0.000 0.947 129 G HN 0.536 nan 8.290 nan 0.000 0.478 130 D N 0.047 120.318 120.400 -0.215 0.000 2.596 130 D HA 0.344 4.983 4.640 -0.002 0.000 0.234 130 D C -1.094 175.199 176.300 -0.012 0.000 1.181 130 D CA -0.371 53.535 54.000 -0.155 0.000 0.856 130 D CB 3.118 43.714 40.800 -0.340 0.000 1.498 130 D HN 0.199 nan 8.370 nan 0.000 0.446 131 D N 0.134 120.557 120.400 0.038 0.000 2.332 131 D HA 0.266 4.905 4.640 -0.002 0.000 0.252 131 D C -1.365 175.014 176.300 0.131 0.000 1.050 131 D CA -1.674 52.373 54.000 0.079 0.000 0.970 131 D CB 1.217 42.062 40.800 0.075 0.000 1.141 131 D HN -0.047 nan 8.370 nan 0.000 0.485 132 P HA -0.184 nan 4.420 nan 0.000 0.217 132 P C 0.785 178.182 177.300 0.162 0.000 1.151 132 P CA 1.540 64.721 63.100 0.135 0.000 0.849 132 P CB 0.044 31.823 31.700 0.133 0.000 0.787 133 A N -1.617 121.297 122.820 0.157 0.000 2.225 133 A HA -0.215 4.104 4.320 -0.002 0.000 0.215 133 A C 2.088 179.781 177.584 0.183 0.000 1.164 133 A CA 1.007 53.141 52.037 0.161 0.000 0.710 133 A CB -1.710 17.369 19.000 0.133 0.000 0.780 133 A HN 0.184 nan 8.150 nan 0.000 0.473 134 Y N 0.396 120.723 120.300 0.044 0.000 2.242 134 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 134 Y C 1.630 177.516 175.900 -0.024 0.000 1.137 134 Y CA 1.546 59.645 58.100 -0.002 0.000 1.181 134 Y CB -0.331 38.100 38.460 -0.049 0.000 0.989 134 Y HN 0.250 nan 8.280 nan 0.000 0.527 135 L N -0.312 120.753 121.223 -0.263 0.000 2.313 135 L HA 0.240 4.579 4.340 -0.002 0.000 0.214 135 L C 1.043 178.018 176.870 0.175 0.000 1.119 135 L CA 0.627 55.281 54.840 -0.309 0.000 0.809 135 L CB -0.643 41.105 42.059 -0.519 0.000 0.933 135 L HN 0.409 nan 8.230 nan 0.000 0.449 136 G N -1.382 107.568 108.800 0.251 0.000 2.347 136 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.321 136 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.321 136 G C 0.371 175.412 174.900 0.236 0.000 1.412 136 G CA -0.119 45.152 45.100 0.286 0.000 0.990 136 G HN -0.046 nan 8.290 nan 0.000 0.637 137 T N -1.595 113.043 114.554 0.140 0.000 2.881 137 T HA -0.100 4.249 4.350 -0.002 0.000 0.270 137 T C 1.982 176.711 174.700 0.048 0.000 1.068 137 T CA 2.179 64.332 62.100 0.088 0.000 1.131 137 T CB -0.309 68.592 68.868 0.054 0.000 0.871 137 T HN 0.873 nan 8.240 nan 0.000 0.479 138 E N 1.094 121.292 120.200 -0.004 0.000 2.077 138 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 138 E C 1.615 178.077 176.600 -0.231 0.000 0.989 138 E CA 1.119 57.408 56.400 -0.185 0.000 0.800 138 E CB -0.715 28.759 29.700 -0.377 0.000 0.746 138 E HN 0.628 nan 8.360 nan 0.000 0.452 139 F N 1.648 121.619 119.950 0.036 0.000 2.710 139 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 139 F C 2.679 178.508 175.800 0.048 0.000 1.137 139 F CA 0.458 58.486 58.000 0.046 0.000 1.444 139 F CB -0.271 38.766 39.000 0.061 0.000 1.111 139 F HN 0.017 nan 8.300 nan 0.000 0.580 140 Q N 1.119 121.044 119.800 0.208 0.000 1.978 140 Q HA -0.271 4.068 4.340 -0.002 0.000 0.211 140 Q C 1.393 177.458 176.000 0.108 0.000 1.013 140 Q CA 2.285 58.173 55.803 0.142 0.000 0.869 140 Q CB -0.213 28.587 28.738 0.102 0.000 0.953 140 Q HN 0.296 nan 8.270 nan 0.000 0.415 141 N N -1.044 117.701 118.700 0.074 0.000 2.314 141 N HA 0.022 4.761 4.740 -0.002 0.000 0.200 141 N C 0.283 175.825 175.510 0.053 0.000 1.135 141 N CA 0.529 53.612 53.050 0.055 0.000 0.835 141 N CB 0.696 39.203 38.487 0.034 0.000 0.989 141 N HN 0.232 nan 8.380 nan 0.000 0.478 142 T N 0.524 115.122 114.554 0.073 0.000 2.978 142 T HA 0.150 4.499 4.350 -0.002 0.000 0.248 142 T C 1.679 176.454 174.700 0.125 0.000 1.018 142 T CA -0.360 61.781 62.100 0.067 0.000 1.026 142 T CB 0.557 69.425 68.868 0.001 0.000 1.032 142 T HN 0.044 nan 8.240 nan 0.000 0.485 143 L N 0.887 122.224 121.223 0.189 0.000 2.131 143 L HA 0.192 4.532 4.340 -0.002 0.000 0.210 143 L C 0.017 176.959 176.870 0.120 0.000 1.092 143 L CA 1.543 56.506 54.840 0.204 0.000 0.759 143 L CB -0.485 41.699 42.059 0.208 0.000 0.903 143 L HN 0.205 nan 8.230 nan 0.000 0.435 144 L N 0.129 121.405 121.223 0.088 0.000 2.342 144 L HA 0.364 4.703 4.340 -0.002 0.000 0.271 144 L C 0.029 176.927 176.870 0.047 0.000 1.008 144 L CA -0.428 54.447 54.840 0.058 0.000 0.818 144 L CB 1.617 43.704 42.059 0.047 0.000 1.296 144 L HN -0.013 nan 8.230 nan 0.000 0.427 145 N N -0.197 118.525 118.700 0.036 0.000 2.463 145 N HA 0.221 4.960 4.740 -0.002 0.000 0.270 145 N C -0.306 175.219 175.510 0.024 0.000 1.205 145 N CA -0.429 52.638 53.050 0.029 0.000 0.974 145 N CB 1.161 39.662 38.487 0.025 0.000 1.197 145 N HN 0.560 nan 8.380 nan 0.000 0.504 146 S N 0.913 116.625 115.700 0.021 0.000 3.024 146 S HA 0.136 4.605 4.470 -0.002 0.000 0.316 146 S C 0.627 175.236 174.600 0.015 0.000 1.197 146 S CA -0.436 57.776 58.200 0.018 0.000 1.097 146 S CB -0.824 62.386 63.200 0.016 0.000 1.471 146 S HN 0.773 nan 8.310 nan 0.000 0.543 147 N N 1.704 120.413 118.700 0.015 0.000 2.465 147 N HA -0.051 4.688 4.740 -0.002 0.000 0.328 147 N C 0.828 176.345 175.510 0.011 0.000 1.406 147 N CA 0.657 53.714 53.050 0.012 0.000 2.699 147 N CB -0.897 37.596 38.487 0.010 0.000 1.905 147 N HN 1.102 nan 8.380 nan 0.000 1.142 148 G N 0.485 109.293 108.800 0.012 0.000 3.180 148 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.197 148 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.197 148 G C -0.071 174.831 174.900 0.004 0.000 1.149 148 G CA 0.323 45.429 45.100 0.010 0.000 0.847 148 G HN 0.719 nan 8.290 nan 0.000 0.469 149 T N 3.551 118.105 114.554 0.001 0.000 2.946 149 T HA 0.419 4.768 4.350 -0.002 0.000 0.312 149 T C 0.735 175.431 174.700 -0.006 0.000 1.066 149 T CA 0.577 62.672 62.100 -0.009 0.000 1.138 149 T CB 1.300 70.164 68.868 -0.006 0.000 1.014 149 T HN 1.263 nan 8.240 nan 0.000 0.544 150 I N -0.056 120.497 120.570 -0.028 0.000 2.395 150 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 150 I C 0.279 176.402 176.117 0.010 0.000 1.023 150 I CA -1.843 59.447 61.300 -0.015 0.000 1.350 150 I CB -0.220 37.740 38.000 -0.067 0.000 1.409 150 I HN 0.598 nan 8.210 nan 0.000 0.507 151 N N 5.578 124.313 118.700 0.057 0.000 2.447 151 N HA -0.014 4.725 4.740 -0.002 0.000 0.263 151 N C 0.695 176.286 175.510 0.135 0.000 1.226 151 N CA 0.161 53.261 53.050 0.083 0.000 0.906 151 N CB 0.831 39.372 38.487 0.091 0.000 1.060 151 N HN 0.580 nan 8.380 nan 0.000 0.468 152 K N 2.057 122.535 120.400 0.129 0.000 2.283 152 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 152 K C 1.381 178.106 176.600 0.208 0.000 1.048 152 K CA 1.072 57.483 56.287 0.208 0.000 0.948 152 K CB 0.163 32.754 32.500 0.151 0.000 0.742 152 K HN 0.532 nan 8.250 nan 0.000 0.458 153 T N 1.163 115.801 114.554 0.141 0.000 2.770 153 T HA -0.050 4.299 4.350 -0.002 0.000 0.258 153 T C 2.089 176.872 174.700 0.139 0.000 1.039 153 T CA 1.181 63.343 62.100 0.103 0.000 1.143 153 T CB -0.160 68.745 68.868 0.062 0.000 0.866 153 T HN 0.295 nan 8.240 nan 0.000 0.428 154 A N 1.663 124.595 122.820 0.187 0.000 1.883 154 A HA -0.100 4.220 4.320 -0.002 0.000 0.217 154 A C 2.009 179.831 177.584 0.398 0.000 1.186 154 A CA 1.637 53.853 52.037 0.298 0.000 0.624 154 A CB -1.136 18.061 19.000 0.328 0.000 0.822 154 A HN 0.452 nan 8.150 nan 0.000 0.444 155 F N 1.322 121.357 119.950 0.142 0.000 2.115 155 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 155 F C 2.174 178.013 175.800 0.066 0.000 1.092 155 F CA 2.173 60.218 58.000 0.074 0.000 1.245 155 F CB -0.308 38.716 39.000 0.040 0.000 0.995 155 F HN 0.287 nan 8.300 nan 0.000 0.481 156 E N 0.422 120.569 120.200 -0.089 0.000 2.077 156 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 156 E C 2.112 178.634 176.600 -0.130 0.000 0.989 156 E CA 1.285 57.549 56.400 -0.226 0.000 0.800 156 E CB -0.391 29.257 29.700 -0.087 0.000 0.746 156 E HN 0.326 nan 8.360 nan 0.000 0.452 157 K N 0.883 121.304 120.400 0.035 0.000 2.148 157 K HA -0.006 4.313 4.320 -0.002 0.000 0.204 157 K C 1.917 178.601 176.600 0.140 0.000 1.050 157 K CA 1.049 57.395 56.287 0.098 0.000 0.942 157 K CB -0.441 32.160 32.500 0.168 0.000 0.724 157 K HN 0.122 nan 8.250 nan 0.000 0.446 158 A N 1.482 124.376 122.820 0.122 0.000 1.858 158 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 158 A C 1.805 179.319 177.584 -0.116 0.000 1.190 158 A CA 1.852 53.818 52.037 -0.118 0.000 0.617 158 A CB -0.426 18.474 19.000 -0.167 0.000 0.827 158 A HN 0.286 nan 8.150 nan 0.000 0.443 159 K N 0.173 120.430 120.400 -0.239 0.000 2.152 159 K HA -0.026 4.294 4.320 -0.002 0.000 0.206 159 K C 2.131 178.626 176.600 -0.175 0.000 1.048 159 K CA 1.142 57.289 56.287 -0.234 0.000 0.933 159 K CB -0.360 31.894 32.500 -0.411 0.000 0.721 159 K HN 0.432 nan 8.250 nan 0.000 0.447 160 A N 2.015 124.728 122.820 -0.178 0.000 1.873 160 A HA -0.169 4.150 4.320 -0.002 0.000 0.215 160 A C 2.114 179.569 177.584 -0.216 0.000 1.186 160 A CA 1.477 53.418 52.037 -0.161 0.000 0.616 160 A CB -0.347 18.577 19.000 -0.126 0.000 0.823 160 A HN 0.229 nan 8.150 nan 0.000 0.442 161 K N -2.238 117.978 120.400 -0.306 0.000 2.147 161 K HA -0.096 4.224 4.320 -0.002 0.000 0.205 161 K C 0.804 176.892 176.600 -0.854 0.000 1.049 161 K CA 1.652 57.568 56.287 -0.618 0.000 0.936 161 K CB -0.120 31.884 32.500 -0.825 0.000 0.722 161 K HN 0.465 nan 8.250 nan 0.000 0.446 162 F N -0.619 119.233 119.950 -0.164 0.000 2.784 162 F HA 0.189 4.715 4.527 -0.001 0.000 0.316 162 F C 0.047 175.721 175.800 -0.210 0.000 1.026 162 F CA -0.842 57.037 58.000 -0.202 0.000 1.188 162 F CB -0.037 38.824 39.000 -0.232 0.000 0.999 162 F HN -0.154 nan 8.300 nan 0.000 0.605 163 L N 2.428 123.637 121.223 -0.023 0.000 2.615 163 L HA -0.035 4.304 4.340 -0.002 0.000 0.284 163 L C 1.114 177.917 176.870 -0.111 0.000 1.237 163 L CA 0.178 54.976 54.840 -0.070 0.000 0.905 163 L CB -0.480 41.532 42.059 -0.078 0.000 1.149 163 L HN 0.438 nan 8.230 nan 0.000 0.499 164 N N 1.658 120.270 118.700 -0.145 0.000 2.714 164 N HA -0.243 4.496 4.740 -0.002 0.000 0.250 164 N C -0.530 174.791 175.510 -0.316 0.000 1.117 164 N CA 1.421 54.380 53.050 -0.152 0.000 0.719 164 N CB -0.560 37.928 38.487 0.002 0.000 1.081 164 N HN 0.728 nan 8.380 nan 0.000 0.557 165 K N -0.301 119.839 120.400 -0.433 0.000 2.313 165 K HA 0.490 4.809 4.320 -0.002 0.000 0.235 165 K C -0.778 175.579 176.600 -0.405 0.000 1.035 165 K CA -0.706 55.397 56.287 -0.306 0.000 0.868 165 K CB 0.836 33.247 32.500 -0.149 0.000 1.232 165 K HN -0.028 nan 8.250 nan 0.000 0.459 166 D N 0.547 120.830 120.400 -0.195 0.000 2.217 166 D HA 0.376 5.015 4.640 -0.002 0.000 0.248 166 D C -0.923 175.231 176.300 -0.244 0.000 1.008 166 D CA -0.312 53.584 54.000 -0.174 0.000 0.914 166 D CB 1.426 42.188 40.800 -0.063 0.000 1.182 166 D HN 0.241 nan 8.370 nan 0.000 0.451 167 R N 1.469 121.714 120.500 -0.424 0.000 2.574 167 R HA 0.501 4.840 4.340 -0.002 0.000 0.288 167 R C -1.725 174.290 176.300 -0.475 0.000 1.004 167 R CA -0.809 54.985 56.100 -0.511 0.000 0.895 167 R CB 1.112 30.907 30.300 -0.841 0.000 1.191 167 R HN 0.259 nan 8.270 nan 0.000 0.444 168 L N 2.959 123.981 121.223 -0.334 0.000 2.295 168 L HA 0.490 4.829 4.340 -0.002 0.000 0.285 168 L C -0.986 175.671 176.870 -0.354 0.000 1.035 168 L CA -0.215 54.399 54.840 -0.376 0.000 0.806 168 L CB 1.585 43.339 42.059 -0.507 0.000 1.214 168 L HN 0.666 nan 8.230 nan 0.000 0.426 169 E N 2.899 122.942 120.200 -0.261 0.000 2.145 169 E HA 0.229 4.578 4.350 -0.002 0.000 0.262 169 E C -0.468 175.992 176.600 -0.234 0.000 0.883 169 E CA -0.173 56.148 56.400 -0.132 0.000 0.748 169 E CB 0.650 30.414 29.700 0.107 0.000 1.140 169 E HN 0.517 nan 8.360 nan 0.000 0.417 170 Y N 2.255 122.533 120.300 -0.036 0.000 2.352 170 Y HA 0.140 4.689 4.550 -0.002 0.000 0.292 170 Y C 1.475 177.327 175.900 -0.080 0.000 1.136 170 Y CA 1.287 59.364 58.100 -0.040 0.000 1.227 170 Y CB -0.133 38.326 38.460 -0.002 0.000 0.991 170 Y HN 0.543 nan 8.280 nan 0.000 0.545 171 G N -2.103 106.741 108.800 0.073 0.000 2.537 171 G HA2 0.300 4.260 3.960 -0.002 0.000 0.297 171 G HA3 0.300 4.260 3.960 -0.002 0.000 0.297 171 G C -1.446 173.379 174.900 -0.125 0.000 1.310 171 G CA -0.576 44.519 45.100 -0.010 0.000 1.027 171 G HN -0.005 nan 8.290 nan 0.000 0.505 172 Y N -0.850 119.523 120.300 0.122 0.000 2.309 172 Y HA 0.393 4.942 4.550 -0.001 0.000 0.327 172 Y C 0.792 176.716 175.900 0.040 0.000 1.172 172 Y CA 0.034 58.160 58.100 0.043 0.000 1.280 172 Y CB 1.071 39.531 38.460 -0.001 0.000 1.234 172 Y HN 0.102 nan 8.280 nan 0.000 0.512 173 I N 2.377 122.994 120.570 0.079 0.000 2.330 173 I HA 0.214 4.384 4.170 -0.002 0.000 0.289 173 I C -0.438 175.674 176.117 -0.008 0.000 1.001 173 I CA -0.333 60.945 61.300 -0.037 0.000 1.193 173 I CB 1.020 38.853 38.000 -0.278 0.000 1.345 173 I HN 0.498 nan 8.210 nan 0.000 0.461 174 S N 4.621 120.363 115.700 0.069 0.000 2.430 174 S HA 0.409 4.878 4.470 -0.002 0.000 0.289 174 S C 0.348 175.012 174.600 0.107 0.000 1.143 174 S CA -0.686 57.591 58.200 0.130 0.000 1.067 174 S CB 0.874 64.204 63.200 0.217 0.000 0.964 174 S HN 0.789 nan 8.310 nan 0.000 0.485 175 T N 0.091 114.710 114.554 0.107 0.000 2.735 175 T HA 0.803 5.152 4.350 -0.002 0.000 0.262 175 T C -0.155 174.738 174.700 0.323 0.000 0.955 175 T CA -0.838 61.371 62.100 0.182 0.000 1.022 175 T CB 1.596 70.490 68.868 0.045 0.000 1.455 175 T HN 0.423 nan 8.240 nan 0.000 0.583 176 S N -2.113 113.824 115.700 0.395 0.000 2.535 176 S HA 0.363 4.832 4.470 -0.002 0.000 0.272 176 S C 0.814 175.638 174.600 0.373 0.000 1.149 176 S CA -0.719 57.684 58.200 0.337 0.000 0.888 176 S CB 0.777 64.151 63.200 0.291 0.000 1.110 176 S HN 0.875 nan 8.310 nan 0.000 0.463 177 C N 3.568 123.060 119.300 0.320 0.000 2.409 177 C HA 0.155 4.614 4.460 -0.002 0.000 0.284 177 C C 1.133 176.282 174.990 0.266 0.000 1.354 177 C CA 0.521 59.759 59.018 0.366 0.000 1.787 177 C CB -1.646 26.335 27.740 0.401 0.000 1.900 177 C HN 0.657 nan 8.230 nan 0.000 0.520 178 M N -1.244 118.408 119.600 0.087 0.000 2.704 178 M HA 0.215 4.694 4.480 -0.002 0.000 0.284 178 M C -0.493 175.602 176.300 -0.341 0.000 1.275 178 M CA -0.432 54.717 55.300 -0.252 0.000 0.811 178 M CB 1.031 33.552 32.600 -0.131 0.000 1.741 178 M HN -0.255 nan 8.290 nan 0.000 0.458 179 N N 1.337 119.701 118.700 -0.559 0.000 3.178 179 N HA 0.267 5.007 4.740 -0.002 0.000 0.300 179 N C -0.654 174.800 175.510 -0.094 0.000 1.242 179 N CA -0.397 52.510 53.050 -0.238 0.000 1.192 179 N CB -0.252 38.081 38.487 -0.256 0.000 1.463 179 N HN 0.470 nan 8.380 nan 0.000 0.539 180 V N -0.441 119.407 119.914 -0.110 0.000 3.524 180 V HA 0.001 4.120 4.120 -0.002 0.000 0.303 180 V C 1.553 177.557 176.094 -0.149 0.000 1.130 180 V CA 0.088 62.283 62.300 -0.175 0.000 1.225 180 V CB 0.395 32.038 31.823 -0.300 0.000 1.056 180 V HN 0.432 nan 8.190 nan 0.000 0.495 181 S N -0.259 115.362 115.700 -0.132 0.000 2.453 181 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 181 S C 1.741 176.289 174.600 -0.086 0.000 1.005 181 S CA 1.495 59.648 58.200 -0.079 0.000 0.949 181 S CB -0.486 62.678 63.200 -0.061 0.000 0.774 181 S HN 1.045 nan 8.310 nan 0.000 0.510 182 Q N 0.230 119.905 119.800 -0.207 0.000 2.124 182 Q HA -0.014 4.325 4.340 -0.002 0.000 0.202 182 Q C 0.337 176.346 176.000 0.014 0.000 0.977 182 Q CA 1.459 57.153 55.803 -0.182 0.000 0.850 182 Q CB -0.327 28.189 28.738 -0.369 0.000 0.901 182 Q HN 0.498 nan 8.270 nan 0.000 0.429 183 F N -1.193 118.766 119.950 0.016 0.000 2.317 183 F HA 0.517 5.044 4.527 -0.001 0.000 0.266 183 F C 1.906 177.715 175.800 0.014 0.000 0.913 183 F CA -0.624 57.389 58.000 0.023 0.000 1.117 183 F CB -1.012 38.015 39.000 0.044 0.000 1.980 183 F HN 0.069 nan 8.300 nan 0.000 0.600 184 A N -0.593 122.386 122.820 0.265 0.000 4.115 184 A HA -0.238 4.081 4.320 -0.002 0.000 0.268 184 A C 1.640 179.276 177.584 0.086 0.000 0.917 184 A CA 1.757 53.871 52.037 0.129 0.000 1.090 184 A CB -2.368 16.680 19.000 0.080 0.000 1.067 184 A HN 1.258 nan 8.150 nan 0.000 0.828 185 G N -1.519 107.340 108.800 0.098 0.000 2.848 185 G HA2 0.323 4.283 3.960 -0.002 0.000 0.213 185 G HA3 0.323 4.283 3.960 -0.002 0.000 0.213 185 G C 0.597 175.535 174.900 0.063 0.000 1.101 185 G CA 0.220 45.359 45.100 0.066 0.000 0.778 185 G HN 0.541 nan 8.290 nan 0.000 0.536 186 R N 0.765 121.314 120.500 0.083 0.000 2.641 186 R HA 0.193 4.532 4.340 -0.002 0.000 0.269 186 R C -1.729 174.592 176.300 0.035 0.000 1.074 186 R CA -1.446 54.689 56.100 0.058 0.000 1.133 186 R CB 0.737 31.066 30.300 0.049 0.000 1.029 186 R HN 0.015 nan 8.270 nan 0.000 0.488 187 P HA 0.040 nan 4.420 nan 0.000 0.222 187 P C 0.313 177.613 177.300 -0.000 0.000 1.153 187 P CA 1.062 64.169 63.100 0.012 0.000 0.798 187 P CB 0.351 32.063 31.700 0.021 0.000 0.796 188 I N 0.438 121.011 120.570 0.005 0.000 2.377 188 I HA 0.305 4.474 4.170 -0.002 0.000 0.293 188 I C 0.051 176.138 176.117 -0.051 0.000 0.987 188 I CA -1.311 59.987 61.300 -0.003 0.000 1.185 188 I CB 1.132 39.172 38.000 0.066 0.000 1.341 188 I HN -0.227 nan 8.210 nan 0.000 0.455 189 I N 5.151 125.689 120.570 -0.052 0.000 2.439 189 I HA 0.260 4.429 4.170 -0.002 0.000 0.283 189 I C 0.292 176.342 176.117 -0.112 0.000 1.023 189 I CA 0.097 61.358 61.300 -0.064 0.000 1.100 189 I CB 1.858 39.873 38.000 0.026 0.000 1.238 189 I HN 0.497 nan 8.210 nan 0.000 0.445 190 T N 5.651 120.081 114.554 -0.206 0.000 2.922 190 T HA 0.481 4.830 4.350 -0.002 0.000 0.285 190 T C -0.097 174.370 174.700 -0.389 0.000 1.005 190 T CA -0.826 61.058 62.100 -0.361 0.000 1.061 190 T CB 0.931 69.433 68.868 -0.610 0.000 1.007 190 T HN 0.310 nan 8.240 nan 0.000 0.502 191 K N 2.234 122.329 120.400 -0.507 0.000 2.572 191 K HA 0.350 4.670 4.320 -0.002 0.000 0.244 191 K C -1.160 175.168 176.600 -0.452 0.000 0.965 191 K CA -0.371 55.596 56.287 -0.534 0.000 0.943 191 K CB 1.006 33.204 32.500 -0.502 0.000 1.154 191 K HN 0.458 nan 8.250 nan 0.000 0.447 192 F N 1.838 121.588 119.950 -0.334 0.000 2.384 192 F HA 0.278 4.804 4.527 -0.001 0.000 0.338 192 F C 0.831 176.521 175.800 -0.184 0.000 1.103 192 F CA -0.511 57.352 58.000 -0.228 0.000 1.157 192 F CB 0.942 39.817 39.000 -0.209 0.000 1.167 192 F HN 0.056 nan 8.300 nan 0.000 0.529 193 K N 2.813 123.237 120.400 0.039 0.000 2.316 193 K HA 0.505 4.824 4.320 -0.002 0.000 0.267 193 K C -1.314 175.453 176.600 0.279 0.000 1.025 193 K CA -0.523 55.758 56.287 -0.010 0.000 0.896 193 K CB 1.668 33.872 32.500 -0.494 0.000 1.124 193 K HN 0.339 nan 8.250 nan 0.000 0.451 194 V N 2.770 122.904 119.914 0.366 0.000 2.398 194 V HA 0.406 4.526 4.120 -0.002 0.000 0.286 194 V C 0.217 176.418 176.094 0.178 0.000 1.026 194 V CA -0.909 61.532 62.300 0.235 0.000 0.868 194 V CB 1.335 33.234 31.823 0.128 0.000 0.982 194 V HN 0.853 nan 8.190 nan 0.000 0.443 195 A N 4.579 127.473 122.820 0.123 0.000 2.287 195 A HA 0.516 4.835 4.320 -0.002 0.000 0.273 195 A C 0.342 177.918 177.584 -0.013 0.000 1.091 195 A CA -0.548 51.477 52.037 -0.020 0.000 0.817 195 A CB 0.312 19.334 19.000 0.036 0.000 1.069 195 A HN 0.807 nan 8.150 nan 0.000 0.492 196 K N -0.463 119.907 120.400 -0.050 0.000 2.559 196 K HA 0.223 4.542 4.320 -0.002 0.000 0.279 196 K C 1.326 177.948 176.600 0.036 0.000 0.967 196 K CA 1.502 57.792 56.287 0.006 0.000 1.000 196 K CB 0.010 32.506 32.500 -0.007 0.000 0.890 196 K HN 1.463 nan 8.250 nan 0.000 0.501 197 G N 1.510 110.348 108.800 0.064 0.000 2.212 197 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.266 197 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.266 197 G C 0.203 175.145 174.900 0.069 0.000 0.978 197 G CA 0.505 45.643 45.100 0.064 0.000 0.632 197 G HN 0.577 nan 8.290 nan 0.000 0.537 198 S N 0.675 116.418 115.700 0.071 0.000 2.579 198 S HA 0.400 4.869 4.470 -0.002 0.000 0.275 198 S C 0.636 175.285 174.600 0.082 0.000 1.345 198 S CA -0.006 58.232 58.200 0.064 0.000 1.031 198 S CB 0.673 63.911 63.200 0.064 0.000 0.892 198 S HN 0.447 nan 8.310 nan 0.000 0.529 199 K N 1.802 122.231 120.400 0.049 0.000 2.312 199 K HA 0.565 4.884 4.320 -0.002 0.000 0.287 199 K C -0.557 176.093 176.600 0.083 0.000 1.062 199 K CA -0.176 56.160 56.287 0.081 0.000 0.934 199 K CB 0.900 33.401 32.500 0.002 0.000 1.027 199 K HN 0.582 nan 8.250 nan 0.000 0.478 200 A N 2.033 124.980 122.820 0.213 0.000 2.518 200 A HA 0.563 4.882 4.320 -0.002 0.000 0.295 200 A C -0.815 176.967 177.584 0.329 0.000 1.052 200 A CA -0.673 51.513 52.037 0.247 0.000 0.824 200 A CB 1.454 20.575 19.000 0.201 0.000 1.325 200 A HN 0.713 nan 8.150 nan 0.000 0.394 201 G N 0.691 109.691 108.800 0.335 0.000 2.590 201 G HA2 0.529 4.488 3.960 -0.002 0.000 0.310 201 G HA3 0.529 4.488 3.960 -0.002 0.000 0.310 201 G C -0.988 174.143 174.900 0.384 0.000 1.347 201 G CA -0.562 44.733 45.100 0.325 0.000 0.963 201 G HN 0.881 nan 8.290 nan 0.000 0.494 202 Y N 3.304 123.836 120.300 0.387 0.000 2.544 202 Y HA 0.258 4.807 4.550 -0.002 0.000 0.330 202 Y C 1.494 177.513 175.900 0.199 0.000 1.136 202 Y CA 0.057 58.325 58.100 0.279 0.000 1.417 202 Y CB 0.736 39.345 38.460 0.248 0.000 1.229 202 Y HN 0.518 nan 8.280 nan 0.000 0.532 203 I N 0.611 121.081 120.570 -0.168 0.000 4.147 203 I HA 0.236 4.405 4.170 -0.002 0.000 0.329 203 I C 0.736 176.685 176.117 -0.280 0.000 1.424 203 I CA -0.102 61.109 61.300 -0.148 0.000 1.127 203 I CB 0.388 38.348 38.000 -0.067 0.000 1.128 203 I HN 0.393 nan 8.210 nan 0.000 0.417 204 D N 3.788 123.888 120.400 -0.500 0.000 2.149 204 D HA -0.079 4.560 4.640 -0.002 0.000 0.198 204 D C -0.484 175.663 176.300 -0.255 0.000 0.990 204 D CA 1.619 55.398 54.000 -0.368 0.000 0.839 204 D CB -0.835 39.691 40.800 -0.457 0.000 0.948 204 D HN 0.401 nan 8.370 nan 0.000 0.460 205 P HA 0.070 nan 4.420 nan 0.000 0.249 205 P C 0.836 177.876 177.300 -0.433 0.000 1.241 205 P CA 0.551 63.412 63.100 -0.398 0.000 0.781 205 P CB 0.035 31.370 31.700 -0.609 0.000 1.088 206 I N -1.807 118.566 120.570 -0.328 0.000 4.081 206 I HA 0.188 4.357 4.170 -0.002 0.000 0.333 206 I C 0.413 176.461 176.117 -0.114 0.000 1.413 206 I CA 0.011 61.206 61.300 -0.176 0.000 1.110 206 I CB 0.516 38.455 38.000 -0.102 0.000 1.082 206 I HN -0.092 nan 8.210 nan 0.000 0.402 207 S N 0.341 115.956 115.700 -0.142 0.000 2.583 207 S HA 0.489 4.958 4.470 -0.002 0.000 0.294 207 S C 0.091 174.576 174.600 -0.192 0.000 1.121 207 S CA -0.060 58.047 58.200 -0.155 0.000 0.910 207 S CB 1.362 64.540 63.200 -0.036 0.000 1.102 207 S HN 0.139 nan 8.310 nan 0.000 0.451 208 A N 3.412 126.028 122.820 -0.340 0.000 2.235 208 A HA 0.294 4.613 4.320 -0.002 0.000 0.208 208 A C 0.823 178.318 177.584 -0.149 0.000 1.172 208 A CA 0.544 52.418 52.037 -0.272 0.000 0.786 208 A CB -0.616 18.186 19.000 -0.329 0.000 0.804 208 A HN 0.715 nan 8.150 nan 0.000 0.479 209 F N 0.041 119.961 119.950 -0.050 0.000 2.569 209 F HA 0.353 4.880 4.527 -0.001 0.000 0.295 209 F C 1.751 177.520 175.800 -0.053 0.000 1.115 209 F CA -0.525 57.446 58.000 -0.048 0.000 1.450 209 F CB -0.866 38.107 39.000 -0.045 0.000 1.107 209 F HN 0.185 nan 8.300 nan 0.000 0.563 210 A N 0.542 123.428 122.820 0.111 0.000 2.492 210 A HA 0.424 4.743 4.320 -0.002 0.000 0.236 210 A C 1.130 178.714 177.584 0.001 0.000 1.078 210 A CA 0.417 52.473 52.037 0.032 0.000 0.773 210 A CB -0.561 18.407 19.000 -0.052 0.000 1.023 210 A HN 0.329 nan 8.150 nan 0.000 0.504 211 G N -0.813 107.973 108.800 -0.022 0.000 2.557 211 G HA2 0.450 4.409 3.960 -0.002 0.000 0.292 211 G HA3 0.450 4.409 3.960 -0.002 0.000 0.292 211 G C 0.031 174.877 174.900 -0.090 0.000 1.237 211 G CA -0.493 44.572 45.100 -0.059 0.000 0.978 211 G HN 0.940 nan 8.290 nan 0.000 0.498 212 Q N -0.792 118.943 119.800 -0.109 0.000 2.269 212 Q HA 0.076 4.415 4.340 -0.002 0.000 0.300 212 Q C 0.632 176.586 176.000 -0.077 0.000 1.070 212 Q CA 0.085 55.832 55.803 -0.093 0.000 0.957 212 Q CB -0.045 28.625 28.738 -0.112 0.000 1.131 212 Q HN 0.437 nan 8.270 nan 0.000 0.377 213 L N 2.689 123.890 121.223 -0.037 0.000 3.905 213 L HA -0.306 4.033 4.340 -0.002 0.000 0.437 213 L C 0.467 177.327 176.870 -0.018 0.000 1.152 213 L CA 0.725 55.591 54.840 0.043 0.000 0.935 213 L CB -1.407 40.742 42.059 0.150 0.000 1.841 213 L HN 0.700 nan 8.230 nan 0.000 0.998 214 E N 0.209 120.339 120.200 -0.116 0.000 2.437 214 E HA 0.263 4.613 4.350 -0.002 0.000 0.263 214 E C 0.104 176.680 176.600 -0.040 0.000 1.030 214 E CA 0.114 56.488 56.400 -0.042 0.000 0.934 214 E CB 0.574 30.252 29.700 -0.036 0.000 0.943 214 E HN 0.259 nan 8.360 nan 0.000 0.444 215 M N 4.647 124.308 119.600 0.101 0.000 2.386 215 M HA 0.357 4.836 4.480 -0.002 0.000 0.293 215 M C -1.950 174.438 176.300 0.146 0.000 1.120 215 M CA -0.730 54.672 55.300 0.169 0.000 0.909 215 M CB 1.556 34.317 32.600 0.269 0.000 1.661 215 M HN 0.510 nan 8.290 nan 0.000 0.452 216 L N 4.929 126.252 121.223 0.168 0.000 2.322 216 L HA 0.734 5.073 4.340 -0.002 0.000 0.281 216 L C -1.849 175.149 176.870 0.214 0.000 1.014 216 L CA -0.260 54.683 54.840 0.171 0.000 0.815 216 L CB 1.442 43.584 42.059 0.138 0.000 1.247 216 L HN 0.735 nan 8.230 nan 0.000 0.421 217 L N 6.616 127.867 121.223 0.046 0.000 2.334 217 L HA 0.643 4.983 4.340 -0.002 0.000 0.276 217 L C -2.061 174.635 176.870 -0.291 0.000 1.014 217 L CA -1.959 52.788 54.840 -0.156 0.000 0.815 217 L CB 1.746 43.665 42.059 -0.234 0.000 1.268 217 L HN 0.501 nan 8.230 nan 0.000 0.428 218 P HA 0.058 nan 4.420 nan 0.000 0.271 218 P C -1.042 176.095 177.300 -0.272 0.000 1.233 218 P CA -0.431 62.279 63.100 -0.650 0.000 0.789 218 P CB 0.476 31.666 31.700 -0.850 0.000 0.951 219 R N 0.504 120.789 120.500 -0.359 0.000 2.637 219 R HA 0.165 4.504 4.340 -0.002 0.000 0.269 219 R C -0.003 176.225 176.300 -0.119 0.000 1.089 219 R CA -0.392 55.451 56.100 -0.427 0.000 1.177 219 R CB -0.468 29.316 30.300 -0.861 0.000 1.091 219 R HN 0.579 nan 8.270 nan 0.000 0.540 220 H N -1.267 117.701 119.070 -0.170 0.000 2.839 220 H HA -0.149 4.406 4.556 -0.002 0.000 0.298 220 H C -1.234 174.034 175.328 -0.100 0.000 1.224 220 H CA 0.955 56.935 56.048 -0.113 0.000 1.144 220 H CB -1.180 28.547 29.762 -0.058 0.000 1.372 220 H HN 0.642 nan 8.280 nan 0.000 0.408 221 S N 0.072 115.718 115.700 -0.091 0.000 2.585 221 S HA 0.528 4.997 4.470 -0.002 0.000 0.277 221 S C 0.271 174.881 174.600 0.016 0.000 1.241 221 S CA -0.172 58.009 58.200 -0.031 0.000 1.041 221 S CB 1.801 64.976 63.200 -0.042 0.000 0.987 221 S HN 0.376 nan 8.310 nan 0.000 0.512 222 T N 3.255 117.846 114.554 0.061 0.000 2.792 222 T HA 0.558 4.907 4.350 -0.002 0.000 0.280 222 T C -0.970 173.867 174.700 0.228 0.000 0.990 222 T CA -0.427 61.715 62.100 0.070 0.000 0.960 222 T CB 0.318 69.174 68.868 -0.021 0.000 0.939 222 T HN 0.566 nan 8.240 nan 0.000 0.439 223 Y N 0.282 120.606 120.300 0.039 0.000 2.598 223 Y HA 0.752 5.301 4.550 -0.001 0.000 0.340 223 Y C -0.344 175.602 175.900 0.077 0.000 1.038 223 Y CA -1.579 56.575 58.100 0.090 0.000 1.100 223 Y CB 1.148 39.707 38.460 0.164 0.000 1.281 223 Y HN 0.666 nan 8.280 nan 0.000 0.488 224 H N 1.427 120.551 119.070 0.091 0.000 2.638 224 H HA 0.450 5.005 4.556 -0.002 0.000 0.317 224 H C -1.355 173.965 175.328 -0.014 0.000 1.006 224 H CA -0.787 55.251 56.048 -0.016 0.000 1.222 224 H CB 0.690 30.448 29.762 -0.006 0.000 1.419 224 H HN 0.662 nan 8.280 nan 0.000 0.489 225 I N 5.631 126.032 120.570 -0.281 0.000 2.671 225 I HA -0.105 4.064 4.170 -0.002 0.000 0.285 225 I C 0.869 176.907 176.117 -0.132 0.000 1.148 225 I CA 0.650 61.848 61.300 -0.170 0.000 1.386 225 I CB 0.420 38.323 38.000 -0.161 0.000 1.406 225 I HN 0.776 nan 8.210 nan 0.000 0.540 226 D N 3.654 124.068 120.400 0.022 0.000 2.240 226 D HA 0.021 4.660 4.640 -0.002 0.000 0.206 226 D C 0.524 176.832 176.300 0.014 0.000 0.963 226 D CA 0.977 55.030 54.000 0.089 0.000 0.863 226 D CB 0.479 41.318 40.800 0.064 0.000 0.973 226 D HN 0.538 nan 8.370 nan 0.000 0.501 227 D N -0.545 119.843 120.400 -0.020 0.000 2.609 227 D HA 0.318 4.957 4.640 -0.002 0.000 0.239 227 D C -1.360 174.937 176.300 -0.005 0.000 1.229 227 D CA -0.370 53.623 54.000 -0.012 0.000 0.808 227 D CB 2.160 42.950 40.800 -0.017 0.000 1.448 227 D HN -0.217 nan 8.370 nan 0.000 0.433 228 M N 3.066 122.688 119.600 0.038 0.000 2.150 228 M HA 0.270 4.749 4.480 -0.002 0.000 0.255 228 M C -0.789 175.642 176.300 0.218 0.000 0.963 228 M CA -0.574 54.790 55.300 0.106 0.000 1.033 228 M CB 2.211 34.887 32.600 0.127 0.000 2.007 228 M HN 0.290 nan 8.290 nan 0.000 0.462 229 R N 2.547 123.135 120.500 0.147 0.000 2.795 229 R HA 0.802 5.141 4.340 -0.002 0.000 0.275 229 R C -1.369 174.914 176.300 -0.028 0.000 0.981 229 R CA -0.980 55.204 56.100 0.141 0.000 0.917 229 R CB 1.885 32.228 30.300 0.072 0.000 1.202 229 R HN 0.553 nan 8.270 nan 0.000 0.469 230 L N 2.267 123.405 121.223 -0.141 0.000 2.439 230 L HA 0.148 4.487 4.340 -0.002 0.000 0.269 230 L C 0.732 177.529 176.870 -0.122 0.000 1.179 230 L CA -0.319 54.357 54.840 -0.273 0.000 0.828 230 L CB 1.354 43.210 42.059 -0.338 0.000 1.106 230 L HN 0.932 nan 8.230 nan 0.000 0.467 231 S N 0.845 116.477 115.700 -0.112 0.000 2.572 231 S HA -0.003 4.466 4.470 -0.002 0.000 0.279 231 S C 1.193 175.766 174.600 -0.046 0.000 1.341 231 S CA -0.052 58.114 58.200 -0.057 0.000 1.043 231 S CB 1.511 64.684 63.200 -0.045 0.000 0.887 231 S HN 0.720 nan 8.310 nan 0.000 0.516 232 S N 1.405 117.091 115.700 -0.023 0.000 2.389 232 S HA -0.228 4.241 4.470 -0.002 0.000 0.229 232 S C 1.093 175.682 174.600 -0.018 0.000 1.048 232 S CA 1.886 60.076 58.200 -0.015 0.000 1.117 232 S CB -0.960 62.237 63.200 -0.005 0.000 1.020 232 S HN 0.839 nan 8.310 nan 0.000 0.430 233 D N 0.528 120.918 120.400 -0.016 0.000 2.395 233 D HA 0.234 4.873 4.640 -0.002 0.000 0.250 233 D C 1.399 177.684 176.300 -0.025 0.000 1.203 233 D CA 0.840 54.831 54.000 -0.016 0.000 0.872 233 D CB -0.425 40.370 40.800 -0.009 0.000 0.941 233 D HN 0.635 nan 8.370 nan 0.000 0.504 234 G N 1.825 110.602 108.800 -0.040 0.000 2.609 234 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.235 234 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.235 234 G C 0.951 175.805 174.900 -0.077 0.000 1.177 234 G CA 0.535 45.600 45.100 -0.059 0.000 0.707 234 G HN 0.503 nan 8.290 nan 0.000 0.513 235 K N 1.402 121.771 120.400 -0.052 0.000 2.836 235 K HA 0.301 4.620 4.320 -0.002 0.000 0.236 235 K C 0.413 176.979 176.600 -0.057 0.000 1.015 235 K CA 0.875 57.133 56.287 -0.049 0.000 1.194 235 K CB -0.346 32.141 32.500 -0.023 0.000 1.002 235 K HN 0.795 nan 8.250 nan 0.000 0.479 236 Q N -0.026 119.720 119.800 -0.091 0.000 2.541 236 Q HA 0.306 4.645 4.340 -0.002 0.000 0.259 236 Q C -1.067 174.856 176.000 -0.129 0.000 0.974 236 Q CA -1.004 54.748 55.803 -0.085 0.000 0.955 236 Q CB 0.639 29.355 28.738 -0.037 0.000 1.517 236 Q HN -0.071 nan 8.270 nan 0.000 0.412 237 I N 2.102 122.596 120.570 -0.127 0.000 2.529 237 I HA 0.244 4.414 4.170 -0.002 0.000 0.284 237 I C -0.025 176.057 176.117 -0.058 0.000 1.082 237 I CA -0.546 60.679 61.300 -0.126 0.000 1.406 237 I CB 0.027 37.993 38.000 -0.056 0.000 1.405 237 I HN 0.655 nan 8.210 nan 0.000 0.548 238 I N 6.931 127.477 120.570 -0.042 0.000 2.557 238 I HA 0.259 4.429 4.170 -0.002 0.000 0.277 238 I C 0.097 176.189 176.117 -0.041 0.000 1.106 238 I CA -0.169 61.110 61.300 -0.034 0.000 1.180 238 I CB 0.339 38.325 38.000 -0.023 0.000 1.392 238 I HN 0.292 nan 8.210 nan 0.000 0.506 239 I N 3.902 124.432 120.570 -0.067 0.000 2.634 239 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 239 I C 0.770 176.787 176.117 -0.168 0.000 1.124 239 I CA 0.751 61.993 61.300 -0.097 0.000 1.417 239 I CB 0.611 38.541 38.000 -0.116 0.000 1.396 239 I HN 0.388 nan 8.210 nan 0.000 0.571 240 T N 5.558 120.020 114.554 -0.153 0.000 2.824 240 T HA 0.844 5.193 4.350 -0.002 0.000 0.282 240 T C -0.655 173.938 174.700 -0.180 0.000 0.993 240 T CA -0.595 61.393 62.100 -0.186 0.000 0.967 240 T CB 1.478 70.270 68.868 -0.127 0.000 0.960 240 T HN 0.722 nan 8.240 nan 0.000 0.441 241 A N 2.207 124.885 122.820 -0.238 0.000 2.539 241 A HA 0.799 5.118 4.320 -0.002 0.000 0.296 241 A C -0.461 177.096 177.584 -0.044 0.000 1.073 241 A CA -0.766 51.201 52.037 -0.116 0.000 0.700 241 A CB 1.730 20.642 19.000 -0.147 0.000 1.296 241 A HN 0.618 nan 8.150 nan 0.000 0.405 242 T N 2.185 116.789 114.554 0.084 0.000 2.770 242 T HA 0.469 4.818 4.350 -0.002 0.000 0.283 242 T C -0.093 174.722 174.700 0.191 0.000 0.988 242 T CA -0.134 62.017 62.100 0.085 0.000 0.957 242 T CB 0.587 69.473 68.868 0.031 0.000 0.930 242 T HN 0.639 nan 8.240 nan 0.000 0.443 243 M N 3.859 123.579 119.600 0.199 0.000 2.238 243 M HA 0.366 4.845 4.480 -0.002 0.000 0.347 243 M C 0.449 176.836 176.300 0.144 0.000 1.173 243 M CA 0.505 55.927 55.300 0.204 0.000 1.147 243 M CB 0.349 33.038 32.600 0.149 0.000 1.547 243 M HN 0.617 nan 8.290 nan 0.000 0.455 244 M N 3.066 122.743 119.600 0.129 0.000 2.412 244 M HA 0.383 4.862 4.480 -0.002 0.000 0.315 244 M C 0.614 176.951 176.300 0.061 0.000 1.092 244 M CA 0.212 55.563 55.300 0.085 0.000 0.974 244 M CB 0.262 32.908 32.600 0.076 0.000 1.437 244 M HN 0.963 nan 8.290 nan 0.000 0.524 245 G N 0.463 109.295 108.800 0.054 0.000 2.384 245 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.200 245 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.200 245 G C -0.583 174.327 174.900 0.016 0.000 1.205 245 G CA -0.230 44.888 45.100 0.029 0.000 1.116 245 G HN 0.269 nan 8.290 nan 0.000 0.547 246 T N 0.000 114.566 114.554 0.021 0.000 3.816 246 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 246 T CA 0.000 62.122 62.100 0.036 0.000 1.349 246 T CB 0.000 68.855 68.868 -0.023 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658