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 2gia_1_D DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTMT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RMETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RMEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.049 0.000 1.055 28 S CA 0.000 58.223 58.200 0.039 0.000 1.107 28 S CB 0.000 63.224 63.200 0.040 0.000 0.593 29 L N 2.203 123.460 121.223 0.056 0.000 2.436 29 L HA 0.487 4.839 4.340 0.020 0.000 0.265 29 L C -2.121 174.819 176.870 0.117 0.000 1.168 29 L CA -1.974 52.911 54.840 0.075 0.000 0.815 29 L CB -0.014 42.088 42.059 0.072 0.000 1.109 29 L HN 0.381 nan 8.230 nan 0.000 0.462 30 P HA 0.162 nan 4.420 nan 0.000 0.268 30 P C -1.238 176.300 177.300 0.397 0.000 1.204 30 P CA -0.095 63.147 63.100 0.237 0.000 0.768 30 P CB 0.548 32.344 31.700 0.160 0.000 0.842 31 K N 1.511 122.142 120.400 0.384 0.000 2.615 31 K HA 0.712 5.044 4.320 0.020 0.000 0.291 31 K C -1.433 175.252 176.600 0.141 0.000 1.017 31 K CA -0.994 55.380 56.287 0.146 0.000 0.882 31 K CB 1.288 33.792 32.500 0.008 0.000 1.522 31 K HN 0.344 nan 8.250 nan 0.000 0.412 32 F N -1.214 118.603 119.950 -0.222 0.000 2.613 32 F HA 0.713 5.251 4.527 0.019 0.000 0.314 32 F C -1.270 174.512 175.800 -0.030 0.000 1.075 32 F CA -0.784 57.182 58.000 -0.057 0.000 0.945 32 F CB 2.246 41.240 39.000 -0.011 0.000 1.310 32 F HN 0.582 nan 8.300 nan 0.000 0.467 33 E N 2.210 122.540 120.200 0.215 0.000 2.340 33 E HA 0.568 4.930 4.350 0.020 0.000 0.273 33 E C -1.475 175.302 176.600 0.296 0.000 0.891 33 E CA -0.854 55.601 56.400 0.091 0.000 0.757 33 E CB 3.312 33.090 29.700 0.131 0.000 1.231 33 E HN 0.622 nan 8.360 nan 0.000 0.439 34 I N 2.687 123.316 120.570 0.098 0.000 2.382 34 I HA 0.207 4.389 4.170 0.020 0.000 0.285 34 I C -0.472 175.599 176.117 -0.077 0.000 1.007 34 I CA -0.520 60.818 61.300 0.063 0.000 1.142 34 I CB 0.843 38.702 38.000 -0.235 0.000 1.289 34 I HN 0.364 nan 8.210 nan 0.000 0.453 35 H N 5.063 124.118 119.070 -0.024 0.000 2.640 35 H HA 0.167 4.735 4.556 0.020 0.000 0.297 35 H C -0.910 174.452 175.328 0.056 0.000 1.073 35 H CA -0.345 55.685 56.048 -0.030 0.000 1.305 35 H CB 1.590 31.398 29.762 0.078 0.000 1.404 35 H HN 0.459 nan 8.280 nan 0.000 0.459 36 D N 4.609 125.069 120.400 0.099 0.000 2.456 36 D HA 0.117 4.769 4.640 0.020 0.000 0.287 36 D C -0.691 175.734 176.300 0.207 0.000 1.186 36 D CA -0.494 53.576 54.000 0.116 0.000 0.916 36 D CB 0.269 41.072 40.800 0.005 0.000 1.029 36 D HN 0.140 nan 8.370 nan 0.000 0.498 37 V N 4.228 124.296 119.914 0.257 0.000 2.488 37 V HA 0.397 4.530 4.120 0.020 0.000 0.277 37 V C 0.741 176.903 176.094 0.114 0.000 1.046 37 V CA -0.285 62.140 62.300 0.208 0.000 0.986 37 V CB 0.889 32.814 31.823 0.170 0.000 0.989 37 V HN 0.311 nan 8.190 nan 0.000 0.475 38 R N 2.682 123.229 120.500 0.079 0.000 2.923 38 R HA 0.446 4.798 4.340 0.020 0.000 0.252 38 R C 0.467 176.784 176.300 0.028 0.000 1.130 38 R CA -0.870 55.261 56.100 0.051 0.000 1.043 38 R CB 0.851 31.179 30.300 0.047 0.000 1.205 38 R HN 0.589 nan 8.270 nan 0.000 0.495 39 D N 0.456 120.870 120.400 0.023 0.000 2.110 39 D HA -0.119 4.533 4.640 0.020 0.000 0.202 39 D C -0.024 176.282 176.300 0.010 0.000 0.975 39 D CA 1.371 55.379 54.000 0.013 0.000 0.839 39 D CB 0.026 40.834 40.800 0.013 0.000 0.996 39 D HN 0.439 nan 8.370 nan 0.000 0.464 40 D N 1.699 122.107 120.400 0.014 0.000 2.470 40 D HA 0.031 4.683 4.640 0.020 0.000 0.226 40 D C -1.441 174.870 176.300 0.018 0.000 1.196 40 D CA -1.795 52.213 54.000 0.013 0.000 0.979 40 D CB 1.070 41.878 40.800 0.014 0.000 1.059 40 D HN -0.049 nan 8.370 nan 0.000 0.515 41 P HA -0.287 nan 4.420 nan 0.000 0.219 41 P C 1.102 178.421 177.300 0.031 0.000 1.145 41 P CA 1.027 64.135 63.100 0.013 0.000 0.813 41 P CB 0.157 31.852 31.700 -0.007 0.000 0.771 42 A N 0.274 123.111 122.820 0.027 0.000 2.024 42 A HA -0.188 4.144 4.320 0.020 0.000 0.220 42 A C 1.882 179.492 177.584 0.045 0.000 1.164 42 A CA 1.558 53.615 52.037 0.033 0.000 0.643 42 A CB -0.930 18.085 19.000 0.025 0.000 0.806 42 A HN 0.320 nan 8.150 nan 0.000 0.451 43 E N -0.763 119.463 120.200 0.044 0.000 2.498 43 E HA 0.229 4.591 4.350 0.020 0.000 0.203 43 E C 0.784 177.423 176.600 0.065 0.000 1.013 43 E CA -0.048 56.380 56.400 0.047 0.000 0.927 43 E CB 0.533 30.250 29.700 0.030 0.000 1.012 43 E HN 0.477 nan 8.360 nan 0.000 0.482 44 G N 1.384 110.238 108.800 0.091 0.000 2.420 44 G HA2 0.415 4.387 3.960 0.020 0.000 0.284 44 G HA3 0.415 4.387 3.960 0.020 0.000 0.284 44 G C -0.077 174.951 174.900 0.212 0.000 1.177 44 G CA -0.054 45.135 45.100 0.149 0.000 0.841 44 G HN 0.061 nan 8.290 nan 0.000 0.527 45 T N -0.767 113.916 114.554 0.215 0.000 2.853 45 T HA 0.645 5.007 4.350 0.020 0.000 0.311 45 T C -0.720 173.868 174.700 -0.187 0.000 1.307 45 T CA -0.992 61.178 62.100 0.116 0.000 1.019 45 T CB 2.097 70.991 68.868 0.043 0.000 1.264 45 T HN 0.535 nan 8.240 nan 0.000 0.497 46 M N 2.471 121.748 119.600 -0.538 0.000 2.142 46 M HA 0.455 4.947 4.480 0.020 0.000 0.299 46 M C -1.398 174.667 176.300 -0.392 0.000 0.960 46 M CA -0.129 54.611 55.300 -0.934 0.000 0.920 46 M CB 1.368 32.866 32.600 -1.837 0.000 1.541 46 M HN 0.951 nan 8.290 nan 0.000 0.429 47 T N 5.392 119.769 114.554 -0.294 0.000 2.824 47 T HA 0.587 4.949 4.350 0.020 0.000 0.280 47 T C -0.470 174.122 174.700 -0.179 0.000 0.995 47 T CA -0.581 61.438 62.100 -0.135 0.000 1.009 47 T CB 1.782 70.586 68.868 -0.107 0.000 0.955 47 T HN 0.690 nan 8.240 nan 0.000 0.452 48 R N 2.126 122.539 120.500 -0.145 0.000 2.599 48 R HA 0.703 5.055 4.340 0.020 0.000 0.295 48 R C -1.860 174.230 176.300 -0.351 0.000 0.963 48 R CA -0.587 55.364 56.100 -0.250 0.000 0.883 48 R CB 1.241 31.471 30.300 -0.118 0.000 1.171 48 R HN 0.450 nan 8.270 nan 0.000 0.450 49 V N 3.519 123.018 119.914 -0.692 0.000 2.444 49 V HA 0.746 4.878 4.120 0.020 0.000 0.294 49 V C -0.545 175.133 176.094 -0.694 0.000 1.022 49 V CA -0.496 61.366 62.300 -0.730 0.000 0.850 49 V CB 1.301 32.428 31.823 -1.160 0.000 0.992 49 V HN 0.970 nan 8.190 nan 0.000 0.426 50 A N 4.149 126.803 122.820 -0.278 0.000 2.485 50 A HA 0.979 5.311 4.320 0.020 0.000 0.292 50 A C -1.384 176.313 177.584 0.189 0.000 1.147 50 A CA -0.779 51.255 52.037 -0.004 0.000 0.750 50 A CB 2.396 21.395 19.000 -0.001 0.000 1.331 50 A HN 0.998 nan 8.150 nan 0.000 0.419 51 V N 0.527 120.607 119.914 0.276 0.000 2.808 51 V HA 0.615 4.747 4.120 0.020 0.000 0.308 51 V C -1.939 174.201 176.094 0.077 0.000 1.099 51 V CA -0.447 61.953 62.300 0.167 0.000 0.920 51 V CB 2.024 33.934 31.823 0.146 0.000 1.014 51 V HN 0.948 nan 8.190 nan 0.000 0.425 52 D N 4.647 125.065 120.400 0.029 0.000 2.462 52 D HA 0.611 5.263 4.640 0.020 0.000 0.249 52 D C 0.719 176.998 176.300 -0.036 0.000 1.117 52 D CA 1.174 55.175 54.000 0.003 0.000 0.900 52 D CB 0.998 41.800 40.800 0.004 0.000 1.039 52 D HN 1.132 nan 8.370 nan 0.000 0.516 53 G N 4.749 113.517 108.800 -0.054 0.000 2.675 53 G HA2 -0.388 3.584 3.960 0.020 0.000 0.312 53 G HA3 -0.388 3.584 3.960 0.020 0.000 0.312 53 G C 1.009 175.803 174.900 -0.177 0.000 1.186 53 G CA 0.613 45.649 45.100 -0.107 0.000 0.965 53 G HN 0.511 nan 8.290 nan 0.000 0.548 54 K N 0.365 120.620 120.400 -0.242 0.000 2.379 54 K HA 0.389 4.721 4.320 0.020 0.000 0.194 54 K C 0.642 177.172 176.600 -0.118 0.000 1.031 54 K CA 0.068 56.132 56.287 -0.371 0.000 1.037 54 K CB 0.265 32.387 32.500 -0.631 0.000 0.824 54 K HN 0.347 nan 8.250 nan 0.000 0.516 55 L N 2.366 123.550 121.223 -0.064 0.000 2.280 55 L HA 0.353 4.705 4.340 0.020 0.000 0.287 55 L C -0.348 176.532 176.870 0.017 0.000 1.023 55 L CA -0.671 54.167 54.840 -0.004 0.000 0.819 55 L CB 1.172 43.228 42.059 -0.004 0.000 1.212 55 L HN -0.010 nan 8.230 nan 0.000 0.420 56 L N 4.934 126.176 121.223 0.032 0.000 2.367 56 L HA 0.357 4.709 4.340 0.020 0.000 0.275 56 L C -0.386 176.487 176.870 0.005 0.000 1.129 56 L CA -0.233 54.630 54.840 0.039 0.000 0.839 56 L CB 0.934 43.008 42.059 0.024 0.000 1.133 56 L HN 0.486 nan 8.230 nan 0.000 0.453 57 L N 5.991 127.210 121.223 -0.006 0.000 2.316 57 L HA 0.523 4.875 4.340 0.020 0.000 0.280 57 L C -0.520 176.302 176.870 -0.080 0.000 1.006 57 L CA -0.293 54.522 54.840 -0.041 0.000 0.836 57 L CB 1.521 43.564 42.059 -0.026 0.000 1.221 57 L HN 0.487 nan 8.230 nan 0.000 0.418 58 I N 3.023 123.534 120.570 -0.098 0.000 2.362 58 I HA 0.405 4.587 4.170 0.020 0.000 0.289 58 I C 0.149 176.193 176.117 -0.122 0.000 0.994 58 I CA -0.034 61.212 61.300 -0.089 0.000 1.158 58 I CB 1.887 39.874 38.000 -0.022 0.000 1.315 58 I HN 0.688 nan 8.210 nan 0.000 0.451 59 S N 5.521 121.155 115.700 -0.111 0.000 2.632 59 S HA 0.696 5.178 4.470 0.020 0.000 0.289 59 S C -0.971 173.547 174.600 -0.137 0.000 1.115 59 S CA -0.776 57.313 58.200 -0.185 0.000 0.889 59 S CB 2.609 65.711 63.200 -0.163 0.000 1.116 59 S HN 0.652 nan 8.310 nan 0.000 0.486 60 Q N 0.426 120.052 119.800 -0.289 0.000 2.309 60 Q HA 0.460 4.812 4.340 0.020 0.000 0.273 60 Q C -2.317 173.512 176.000 -0.286 0.000 1.040 60 Q CA -0.585 55.136 55.803 -0.137 0.000 0.834 60 Q CB 1.817 30.556 28.738 0.002 0.000 1.345 60 Q HN 0.842 nan 8.270 nan 0.000 0.414 61 Y N 3.235 123.453 120.300 -0.137 0.000 2.328 61 Y HA 0.431 4.993 4.550 0.020 0.000 0.336 61 Y C -2.130 173.807 175.900 0.061 0.000 0.960 61 Y CA -2.243 55.828 58.100 -0.050 0.000 1.134 61 Y CB 1.611 40.046 38.460 -0.042 0.000 1.166 61 Y HN 0.496 nan 8.280 nan 0.000 0.464 62 P HA -0.000 nan 4.420 nan 0.000 0.271 62 P C -0.671 176.824 177.300 0.325 0.000 1.218 62 P CA -0.512 62.715 63.100 0.212 0.000 0.780 62 P CB 0.698 32.463 31.700 0.110 0.000 0.901 63 Q N 1.399 121.376 119.800 0.295 0.000 2.361 63 Q HA 0.171 4.523 4.340 0.020 0.000 0.276 63 Q C -0.967 175.035 176.000 0.003 0.000 1.022 63 Q CA -0.135 55.730 55.803 0.104 0.000 0.898 63 Q CB 0.178 28.938 28.738 0.035 0.000 1.246 63 Q HN 0.295 nan 8.270 nan 0.000 0.410 64 L N 4.913 126.071 121.223 -0.110 0.000 2.318 64 L HA 0.615 4.967 4.340 0.020 0.000 0.277 64 L C -0.193 176.621 176.870 -0.092 0.000 1.008 64 L CA 1.076 55.881 54.840 -0.059 0.000 0.846 64 L CB 0.813 42.850 42.059 -0.036 0.000 1.220 64 L HN 0.817 nan 8.230 nan 0.000 0.423 65 G N 4.533 113.300 108.800 -0.056 0.000 2.829 65 G HA2 -0.180 3.792 3.960 0.020 0.000 0.628 65 G HA3 -0.180 3.792 3.960 0.020 0.000 0.628 65 G C -2.859 172.002 174.900 -0.065 0.000 1.412 65 G CA -0.686 44.382 45.100 -0.053 0.000 0.864 65 G HN 0.600 nan 8.290 nan 0.000 0.544 66 P HA 0.223 nan 4.420 nan 0.000 0.269 66 P C 0.422 177.686 177.300 -0.061 0.000 1.217 66 P CA -0.257 62.819 63.100 -0.041 0.000 0.783 66 P CB 0.358 32.041 31.700 -0.027 0.000 0.898 67 R N 2.339 122.811 120.500 -0.047 0.000 2.538 67 R HA 0.003 4.356 4.340 0.020 0.000 0.282 67 R C -0.097 176.176 176.300 -0.045 0.000 1.009 67 R CA 0.312 56.383 56.100 -0.049 0.000 1.063 67 R CB 0.101 30.391 30.300 -0.016 0.000 0.945 67 R HN 0.383 nan 8.270 nan 0.000 0.414 68 K N 3.089 123.455 120.400 -0.057 0.000 2.258 68 K HA 0.074 4.406 4.320 0.020 0.000 0.264 68 K C 0.867 177.456 176.600 -0.019 0.000 1.007 68 K CA -0.155 56.108 56.287 -0.040 0.000 0.941 68 K CB 1.298 33.771 32.500 -0.045 0.000 0.966 68 K HN 0.620 nan 8.250 nan 0.000 0.480 69 V N -2.713 117.193 119.914 -0.014 0.000 3.177 69 V HA 0.041 4.173 4.120 0.020 0.000 0.219 69 V C 0.292 176.383 176.094 -0.005 0.000 1.344 69 V CA 0.000 62.297 62.300 -0.006 0.000 1.324 69 V CB -0.111 31.709 31.823 -0.005 0.000 1.165 69 V HN 0.659 nan 8.190 nan 0.000 0.510 70 D N 3.184 123.580 120.400 -0.007 0.000 2.363 70 D HA 0.234 4.886 4.640 0.020 0.000 0.263 70 D C -1.601 174.697 176.300 -0.004 0.000 1.258 70 D CA -1.711 52.286 54.000 -0.005 0.000 0.907 70 D CB 1.593 42.389 40.800 -0.006 0.000 1.107 70 D HN 0.197 nan 8.370 nan 0.000 0.495 71 P HA -0.078 nan 4.420 nan 0.000 0.225 71 P C 0.693 177.993 177.300 -0.000 0.000 1.148 71 P CA 0.705 63.805 63.100 0.000 0.000 0.779 71 P CB 0.203 31.904 31.700 0.001 0.000 0.780 72 N N -0.763 117.937 118.700 -0.001 0.000 2.446 72 N HA -0.081 4.671 4.740 0.020 0.000 0.179 72 N C 0.152 175.660 175.510 -0.002 0.000 1.054 72 N CA 0.156 53.205 53.050 -0.001 0.000 0.905 72 N CB -0.386 38.100 38.487 -0.001 0.000 0.973 72 N HN -0.127 nan 8.380 nan 0.000 0.448 73 D N 0.510 120.907 120.400 -0.005 0.000 2.344 73 D HA 0.022 4.674 4.640 0.020 0.000 0.253 73 D C 0.452 176.748 176.300 -0.006 0.000 1.255 73 D CA 0.086 54.082 54.000 -0.008 0.000 0.894 73 D CB 0.355 41.147 40.800 -0.013 0.000 1.067 73 D HN 0.229 nan 8.370 nan 0.000 0.492 74 L N 2.623 123.844 121.223 -0.004 0.000 2.629 74 L HA 0.084 4.436 4.340 0.020 0.000 0.230 74 L C 1.094 177.962 176.870 -0.003 0.000 1.151 74 L CA -0.285 54.554 54.840 -0.001 0.000 0.924 74 L CB -0.404 41.656 42.059 0.002 0.000 1.137 74 L HN 0.288 nan 8.230 nan 0.000 0.457 75 S N 0.472 116.167 115.700 -0.009 0.000 2.593 75 S HA 0.338 4.820 4.470 0.020 0.000 0.269 75 S C -2.241 172.348 174.600 -0.019 0.000 1.334 75 S CA -1.080 57.113 58.200 -0.012 0.000 1.015 75 S CB 0.341 63.529 63.200 -0.019 0.000 0.912 75 S HN -0.006 nan 8.310 nan 0.000 0.541 76 P HA 0.258 nan 4.420 nan 0.000 0.284 76 P C -0.178 177.070 177.300 -0.088 0.000 1.253 76 P CA -0.337 62.752 63.100 -0.019 0.000 0.800 76 P CB 1.270 32.979 31.700 0.015 0.000 0.961 77 Q N 1.575 121.278 119.800 -0.161 0.000 2.311 77 Q HA 0.095 4.447 4.340 0.020 0.000 0.203 77 Q C -0.466 175.051 176.000 -0.805 0.000 0.954 77 Q CA 1.412 56.930 55.803 -0.475 0.000 0.885 77 Q CB -0.261 28.129 28.738 -0.580 0.000 0.963 77 Q HN 0.439 nan 8.270 nan 0.000 0.471 78 F N -0.570 119.379 119.950 -0.001 0.000 2.598 78 F HA 0.346 4.885 4.527 0.021 0.000 0.327 78 F C -0.427 175.411 175.800 0.063 0.000 1.057 78 F CA -1.557 56.457 58.000 0.023 0.000 0.957 78 F CB 1.191 40.180 39.000 -0.019 0.000 1.278 78 F HN -0.270 nan 8.300 nan 0.000 0.484 79 D N 0.988 121.562 120.400 0.290 0.000 2.467 79 D HA 0.435 5.087 4.640 0.020 0.000 0.220 79 D C 0.679 177.145 176.300 0.277 0.000 1.103 79 D CA -0.080 54.046 54.000 0.211 0.000 0.886 79 D CB 1.450 42.323 40.800 0.122 0.000 1.025 79 D HN 0.599 nan 8.370 nan 0.000 0.514 80 A N 3.678 126.685 122.820 0.311 0.000 1.972 80 A HA -0.153 4.179 4.320 0.020 0.000 0.219 80 A C 1.589 179.224 177.584 0.084 0.000 1.169 80 A CA 1.053 53.277 52.037 0.311 0.000 0.635 80 A CB -0.052 19.129 19.000 0.301 0.000 0.810 80 A HN 0.503 nan 8.150 nan 0.000 0.446 81 D N -0.631 119.809 120.400 0.066 0.000 2.350 81 D HA -0.043 4.609 4.640 0.020 0.000 0.216 81 D C 1.303 177.598 176.300 -0.009 0.000 0.968 81 D CA 0.676 54.688 54.000 0.021 0.000 0.894 81 D CB -0.093 40.722 40.800 0.025 0.000 0.909 81 D HN 0.407 nan 8.370 nan 0.000 0.520 82 R N 0.767 121.258 120.500 -0.015 0.000 2.613 82 R HA 0.143 4.495 4.340 0.020 0.000 0.361 82 R C 0.316 176.538 176.300 -0.130 0.000 1.072 82 R CA -0.319 55.754 56.100 -0.046 0.000 1.089 82 R CB 0.944 31.238 30.300 -0.009 0.000 1.343 82 R HN 0.207 nan 8.270 nan 0.000 0.571 83 R N 0.300 120.665 120.500 -0.225 0.000 2.679 83 R HA 0.310 4.662 4.340 0.020 0.000 0.269 83 R C -0.247 175.808 176.300 -0.407 0.000 1.076 83 R CA -0.130 55.694 56.100 -0.460 0.000 1.160 83 R CB 0.631 30.424 30.300 -0.846 0.000 1.054 83 R HN -0.104 nan 8.270 nan 0.000 0.507 84 I N 0.815 121.080 120.570 -0.509 0.000 2.460 84 I HA 0.238 4.420 4.170 0.020 0.000 0.298 84 I C -0.294 175.521 176.117 -0.503 0.000 0.989 84 I CA -0.584 60.390 61.300 -0.543 0.000 1.173 84 I CB 2.047 39.561 38.000 -0.810 0.000 1.338 84 I HN 0.679 nan 8.210 nan 0.000 0.456 85 S N 5.659 121.106 115.700 -0.422 0.000 2.706 85 S HA 0.565 5.047 4.470 0.020 0.000 0.270 85 S C -1.012 173.429 174.600 -0.265 0.000 1.163 85 S CA -0.592 57.421 58.200 -0.313 0.000 1.042 85 S CB 1.010 64.069 63.200 -0.234 0.000 1.079 85 S HN 0.440 nan 8.310 nan 0.000 0.474 86 V N 2.896 122.654 119.914 -0.259 0.000 2.769 86 V HA 0.769 4.901 4.120 0.020 0.000 0.312 86 V C -0.406 175.610 176.094 -0.131 0.000 1.061 86 V CA -1.073 61.089 62.300 -0.231 0.000 0.931 86 V CB 1.784 33.299 31.823 -0.512 0.000 1.010 86 V HN 0.848 nan 8.190 nan 0.000 0.433 87 R N 3.149 123.647 120.500 -0.003 0.000 2.437 87 R HA 0.749 5.101 4.340 0.020 0.000 0.310 87 R C -1.179 175.181 176.300 0.100 0.000 0.955 87 R CA -0.697 55.422 56.100 0.032 0.000 0.851 87 R CB 1.561 31.889 30.300 0.046 0.000 1.161 87 R HN 0.901 nan 8.270 nan 0.000 0.446 88 L N 3.320 124.580 121.223 0.061 0.000 2.358 88 L HA 0.604 4.956 4.340 0.020 0.000 0.268 88 L C 0.471 177.404 176.870 0.105 0.000 1.032 88 L CA -1.178 53.727 54.840 0.109 0.000 0.805 88 L CB 1.554 43.649 42.059 0.060 0.000 1.253 88 L HN 0.553 nan 8.230 nan 0.000 0.452 89 R N -1.035 119.544 120.500 0.130 0.000 2.546 89 R HA 0.151 4.503 4.340 0.020 0.000 0.266 89 R C 0.854 177.245 176.300 0.152 0.000 1.086 89 R CA -0.704 55.471 56.100 0.126 0.000 1.160 89 R CB 0.601 30.980 30.300 0.133 0.000 1.138 89 R HN 0.466 nan 8.270 nan 0.000 0.567 90 H N 0.566 119.649 119.070 0.021 0.000 2.352 90 H HA -0.107 4.460 4.556 0.019 0.000 0.299 90 H C 1.623 176.952 175.328 0.002 0.000 1.097 90 H CA 1.896 57.937 56.048 -0.012 0.000 1.311 90 H CB 0.022 29.773 29.762 -0.020 0.000 1.377 90 H HN 0.294 nan 8.280 nan 0.000 0.504 91 V N 0.508 120.461 119.914 0.065 0.000 2.626 91 V HA -0.165 3.967 4.120 0.020 0.000 0.252 91 V C 1.519 177.656 176.094 0.071 0.000 1.067 91 V CA 2.233 64.530 62.300 -0.005 0.000 1.081 91 V CB -0.259 31.613 31.823 0.083 0.000 0.686 91 V HN 0.462 nan 8.190 nan 0.000 0.468 92 D N -0.190 120.299 120.400 0.148 0.000 2.144 92 D HA -0.139 4.513 4.640 0.020 0.000 0.200 92 D C 1.947 178.269 176.300 0.036 0.000 0.978 92 D CA 1.406 55.514 54.000 0.180 0.000 0.833 92 D CB -0.159 40.777 40.800 0.226 0.000 0.961 92 D HN 0.464 nan 8.370 nan 0.000 0.470 93 L N 1.224 122.449 121.223 0.004 0.000 2.046 93 L HA -0.093 4.260 4.340 0.020 0.000 0.208 93 L C 2.131 178.934 176.870 -0.112 0.000 1.077 93 L CA 1.876 56.685 54.840 -0.053 0.000 0.747 93 L CB -0.813 41.243 42.059 -0.004 0.000 0.896 93 L HN -0.044 nan 8.230 nan 0.000 0.432 94 A N -1.580 121.147 122.820 -0.156 0.000 1.933 94 A HA -0.230 4.102 4.320 0.020 0.000 0.218 94 A C 2.177 179.617 177.584 -0.241 0.000 1.175 94 A CA 1.729 53.638 52.037 -0.213 0.000 0.628 94 A CB -1.090 17.741 19.000 -0.282 0.000 0.814 94 A HN 0.557 nan 8.150 nan 0.000 0.444 95 Y N 0.221 120.366 120.300 -0.258 0.000 2.181 95 Y HA -0.139 4.424 4.550 0.021 0.000 0.288 95 Y C 2.241 178.021 175.900 -0.201 0.000 1.146 95 Y CA 1.487 59.379 58.100 -0.348 0.000 1.164 95 Y CB -0.287 37.595 38.460 -0.963 0.000 0.982 95 Y HN 0.187 nan 8.280 nan 0.000 0.515 96 L N -1.510 119.671 121.223 -0.070 0.000 2.046 96 L HA -0.223 4.129 4.340 0.020 0.000 0.208 96 L C 2.259 179.083 176.870 -0.076 0.000 1.077 96 L CA 1.041 55.769 54.840 -0.186 0.000 0.747 96 L CB -0.946 40.812 42.059 -0.501 0.000 0.896 96 L HN 0.079 nan 8.230 nan 0.000 0.432 97 V N 0.419 120.276 119.914 -0.096 0.000 2.343 97 V HA -0.218 3.914 4.120 0.020 0.000 0.247 97 V C 2.670 178.764 176.094 -0.000 0.000 1.051 97 V CA 2.006 64.270 62.300 -0.060 0.000 1.036 97 V CB -1.245 30.529 31.823 -0.082 0.000 0.654 97 V HN 0.580 nan 8.190 nan 0.000 0.451 98 G N -0.357 108.434 108.800 -0.015 0.000 2.442 98 G HA2 -0.211 3.761 3.960 0.020 0.000 0.219 98 G HA3 -0.211 3.761 3.960 0.020 0.000 0.219 98 G C 1.645 176.617 174.900 0.120 0.000 1.141 98 G CA 1.262 46.373 45.100 0.019 0.000 0.763 98 G HN 0.405 nan 8.290 nan 0.000 0.554 99 V N 0.358 120.397 119.914 0.209 0.000 2.358 99 V HA -0.185 3.947 4.120 0.020 0.000 0.246 99 V C 3.028 179.328 176.094 0.342 0.000 1.047 99 V CA 1.676 64.165 62.300 0.315 0.000 1.035 99 V CB -0.557 31.579 31.823 0.520 0.000 0.658 99 V HN 0.503 nan 8.190 nan 0.000 0.452 100 C N -0.064 119.418 119.300 0.302 0.000 2.413 100 C HA -0.147 4.325 4.460 0.020 0.000 0.276 100 C C 2.493 177.617 174.990 0.223 0.000 1.248 100 C CA 0.876 60.080 59.018 0.309 0.000 1.742 100 C CB -1.029 26.765 27.740 0.090 0.000 2.017 100 C HN 0.510 nan 8.230 nan 0.000 0.481 101 K N 0.348 120.826 120.400 0.131 0.000 2.487 101 K HA 0.020 4.352 4.320 0.020 0.000 0.192 101 K C 0.338 176.989 176.600 0.084 0.000 1.027 101 K CA 0.311 56.648 56.287 0.084 0.000 1.054 101 K CB -0.111 32.412 32.500 0.039 0.000 0.824 101 K HN 0.538 nan 8.250 nan 0.000 0.510 102 E N -0.427 119.843 120.200 0.116 0.000 2.791 102 E HA -0.273 4.089 4.350 0.020 0.000 0.271 102 E C 0.479 177.125 176.600 0.076 0.000 1.044 102 E CA 0.267 56.726 56.400 0.098 0.000 0.814 102 E CB -0.999 28.745 29.700 0.074 0.000 1.400 102 E HN 0.333 nan 8.360 nan 0.000 0.423 103 R N 0.069 120.612 120.500 0.072 0.000 2.200 103 R HA 0.035 4.387 4.340 0.020 0.000 0.208 103 R C 0.977 177.322 176.300 0.075 0.000 1.033 103 R CA 1.376 57.508 56.100 0.053 0.000 1.000 103 R CB 0.429 30.744 30.300 0.025 0.000 0.906 103 R HN 0.172 nan 8.270 nan 0.000 0.462 104 V N -3.383 116.597 119.914 0.110 0.000 2.888 104 V HA 0.333 4.465 4.120 0.020 0.000 0.309 104 V C -2.536 173.646 176.094 0.146 0.000 1.114 104 V CA -2.093 60.291 62.300 0.139 0.000 0.940 104 V CB 2.437 34.384 31.823 0.207 0.000 1.021 104 V HN -0.184 nan 8.190 nan 0.000 0.426 105 P HA 0.045 nan 4.420 nan 0.000 0.217 105 P C 0.125 177.503 177.300 0.131 0.000 1.151 105 P CA 1.218 64.381 63.100 0.106 0.000 0.828 105 P CB 0.113 31.860 31.700 0.079 0.000 0.788 106 R N -3.381 117.216 120.500 0.161 0.000 2.741 106 R HA 0.585 4.937 4.340 0.020 0.000 0.274 106 R C -1.734 174.713 176.300 0.245 0.000 1.029 106 R CA -0.896 55.319 56.100 0.192 0.000 0.880 106 R CB 0.582 30.951 30.300 0.115 0.000 1.264 106 R HN -0.178 nan 8.270 nan 0.000 0.465 107 H N 0.374 119.515 119.070 0.118 0.000 2.856 107 H HA 0.503 5.072 4.556 0.021 0.000 0.355 107 H C -1.552 173.768 175.328 -0.012 0.000 1.079 107 H CA -0.775 55.273 56.048 -0.000 0.000 1.240 107 H CB 1.679 31.460 29.762 0.032 0.000 1.701 107 H HN 0.703 nan 8.280 nan 0.000 0.527 108 R N 5.186 125.416 120.500 -0.451 0.000 2.514 108 R HA 0.598 4.950 4.340 0.020 0.000 0.301 108 R C -1.254 174.694 176.300 -0.587 0.000 0.962 108 R CA -0.705 55.167 56.100 -0.380 0.000 0.882 108 R CB 0.907 31.088 30.300 -0.197 0.000 1.143 108 R HN 0.669 nan 8.270 nan 0.000 0.452 109 M N 2.813 122.219 119.600 -0.324 0.000 2.395 109 M HA 0.392 4.884 4.480 0.020 0.000 0.307 109 M C -1.162 175.124 176.300 -0.023 0.000 1.091 109 M CA -0.455 54.745 55.300 -0.165 0.000 0.919 109 M CB 2.699 35.326 32.600 0.044 0.000 1.662 109 M HN 0.535 nan 8.290 nan 0.000 0.440 110 E N 1.592 121.726 120.200 -0.110 0.000 2.263 110 E HA 0.569 4.931 4.350 0.020 0.000 0.268 110 E C -1.075 175.346 176.600 -0.299 0.000 0.884 110 E CA -0.558 55.732 56.400 -0.185 0.000 0.766 110 E CB 2.637 32.268 29.700 -0.116 0.000 1.196 110 E HN 0.772 nan 8.360 nan 0.000 0.416 111 T N -1.127 113.126 114.554 -0.502 0.000 2.716 111 T HA 0.367 4.729 4.350 0.020 0.000 0.286 111 T C 0.708 175.225 174.700 -0.306 0.000 1.052 111 T CA -0.881 60.957 62.100 -0.437 0.000 1.024 111 T CB 1.381 69.849 68.868 -0.668 0.000 1.349 111 T HN 0.243 nan 8.240 nan 0.000 0.525 112 K N -0.124 120.158 120.400 -0.197 0.000 2.217 112 K HA 0.138 4.470 4.320 0.020 0.000 0.202 112 K C 2.238 178.800 176.600 -0.063 0.000 1.051 112 K CA 1.022 57.248 56.287 -0.102 0.000 0.952 112 K CB -0.317 32.148 32.500 -0.059 0.000 0.736 112 K HN 0.626 nan 8.250 nan 0.000 0.453 113 A N 0.627 123.385 122.820 -0.103 0.000 2.021 113 A HA 0.014 4.346 4.320 0.020 0.000 0.216 113 A C 0.562 178.195 177.584 0.081 0.000 1.163 113 A CA 0.639 52.710 52.037 0.056 0.000 0.676 113 A CB -0.131 18.921 19.000 0.087 0.000 0.818 113 A HN 0.394 nan 8.150 nan 0.000 0.453 114 Y N -4.821 115.477 120.300 -0.004 0.000 2.689 114 Y HA 0.661 5.223 4.550 0.020 0.000 0.333 114 Y C -0.942 174.952 175.900 -0.010 0.000 1.208 114 Y CA -1.090 57.001 58.100 -0.014 0.000 1.055 114 Y CB 0.592 39.022 38.460 -0.049 0.000 1.304 114 Y HN -0.248 nan 8.280 nan 0.000 0.455 115 T N 3.190 117.903 114.554 0.265 0.000 2.965 115 T HA 0.652 5.014 4.350 0.020 0.000 0.306 115 T C -1.188 173.619 174.700 0.179 0.000 0.991 115 T CA -0.487 61.708 62.100 0.158 0.000 1.001 115 T CB 0.545 69.449 68.868 0.059 0.000 0.984 115 T HN 0.624 nan 8.240 nan 0.000 0.446 116 L N 2.659 123.979 121.223 0.162 0.000 2.401 116 L HA 0.663 5.015 4.340 0.020 0.000 0.266 116 L C -0.883 175.919 176.870 -0.114 0.000 0.991 116 L CA -1.090 53.758 54.840 0.013 0.000 0.818 116 L CB 2.316 44.390 42.059 0.025 0.000 1.321 116 L HN 0.434 nan 8.230 nan 0.000 0.413 117 D N 1.463 121.679 120.400 -0.306 0.000 2.362 117 D HA 0.446 5.098 4.640 0.020 0.000 0.247 117 D C -1.420 174.761 176.300 -0.199 0.000 1.050 117 D CA -0.039 53.782 54.000 -0.297 0.000 0.839 117 D CB 2.754 43.293 40.800 -0.435 0.000 1.283 117 D HN 0.186 nan 8.370 nan 0.000 0.477 118 F N 2.234 122.120 119.950 -0.107 0.000 2.477 118 F HA 0.313 4.853 4.527 0.021 0.000 0.335 118 F C -0.614 175.262 175.800 0.126 0.000 1.130 118 F CA -0.499 57.523 58.000 0.036 0.000 0.948 118 F CB 1.071 40.128 39.000 0.094 0.000 1.154 118 F HN 0.219 nan 8.300 nan 0.000 0.439 119 E N 4.296 124.301 120.200 -0.324 0.000 2.383 119 E HA 0.304 4.666 4.350 0.020 0.000 0.275 119 E C -1.773 174.696 176.600 -0.218 0.000 0.918 119 E CA -1.426 54.886 56.400 -0.146 0.000 0.764 119 E CB 2.546 32.250 29.700 0.007 0.000 1.252 119 E HN 0.494 nan 8.360 nan 0.000 0.449 120 K N 1.339 121.681 120.400 -0.096 0.000 2.234 120 K HA 0.244 4.576 4.320 0.020 0.000 0.282 120 K C -0.317 176.158 176.600 -0.208 0.000 1.039 120 K CA -0.167 55.973 56.287 -0.245 0.000 0.928 120 K CB 0.970 33.391 32.500 -0.132 0.000 1.039 120 K HN 0.662 nan 8.250 nan 0.000 0.470 121 S N 2.511 118.045 115.700 -0.276 0.000 2.768 121 S HA 0.477 4.959 4.470 0.020 0.000 0.300 121 S C 1.017 175.514 174.600 -0.172 0.000 1.122 121 S CA -0.367 57.735 58.200 -0.163 0.000 0.995 121 S CB 1.425 64.545 63.200 -0.133 0.000 1.195 121 S HN 0.625 nan 8.310 nan 0.000 0.547 122 A N 0.016 122.767 122.820 -0.116 0.000 1.968 122 A HA 0.015 4.347 4.320 0.020 0.000 0.217 122 A C 1.916 179.439 177.584 -0.101 0.000 1.169 122 A CA 1.278 53.258 52.037 -0.095 0.000 0.638 122 A CB -0.882 18.078 19.000 -0.065 0.000 0.812 122 A HN 0.759 nan 8.150 nan 0.000 0.446 123 Q N -1.322 118.414 119.800 -0.107 0.000 2.384 123 Q HA 0.444 4.796 4.340 0.020 0.000 0.207 123 Q C 1.033 176.977 176.000 -0.094 0.000 0.904 123 Q CA 0.726 56.480 55.803 -0.082 0.000 0.933 123 Q CB 0.454 29.154 28.738 -0.063 0.000 1.077 123 Q HN 0.616 nan 8.270 nan 0.000 0.522 124 G N -1.411 107.277 108.800 -0.188 0.000 2.609 124 G HA2 0.235 4.208 3.960 0.020 0.000 0.082 124 G HA3 0.235 4.208 3.960 0.020 0.000 0.082 124 G C -1.691 172.877 174.900 -0.552 0.000 1.075 124 G CA -0.785 44.174 45.100 -0.235 0.000 1.172 124 G HN -0.005 nan 8.290 nan 0.000 0.532 125 Y N 0.083 120.436 120.300 0.088 0.000 2.545 125 Y HA 0.749 5.312 4.550 0.021 0.000 0.348 125 Y C -0.310 175.645 175.900 0.092 0.000 1.002 125 Y CA -0.733 57.351 58.100 -0.026 0.000 1.039 125 Y CB 2.394 40.826 38.460 -0.046 0.000 1.271 125 Y HN 0.674 nan 8.280 nan 0.000 0.467 126 H N 2.687 121.744 119.070 -0.022 0.000 2.658 126 H HA 0.557 5.125 4.556 0.020 0.000 0.337 126 H C -1.947 173.449 175.328 0.114 0.000 1.009 126 H CA -1.017 55.058 56.048 0.045 0.000 1.231 126 H CB 1.562 31.332 29.762 0.013 0.000 1.508 126 H HN 0.612 nan 8.280 nan 0.000 0.517 127 L N 6.441 127.808 121.223 0.241 0.000 2.325 127 L HA 0.372 4.724 4.340 0.020 0.000 0.281 127 L C -1.344 175.436 176.870 -0.149 0.000 1.004 127 L CA -0.112 54.801 54.840 0.123 0.000 0.823 127 L CB 0.768 43.020 42.059 0.322 0.000 1.236 127 L HN 0.899 nan 8.230 nan 0.000 0.415 128 H N 2.549 121.463 119.070 -0.260 0.000 3.014 128 H HA 0.962 5.530 4.556 0.020 0.000 0.337 128 H C -0.339 174.951 175.328 -0.063 0.000 1.320 128 H CA -0.521 55.368 56.048 -0.264 0.000 1.128 128 H CB 1.333 30.805 29.762 -0.484 0.000 1.862 128 H HN 0.840 nan 8.280 nan 0.000 0.536 129 G N 0.202 109.075 108.800 0.121 0.000 2.439 129 G HA2 0.221 4.193 3.960 0.020 0.000 0.186 129 G HA3 0.221 4.193 3.960 0.020 0.000 0.186 129 G C -1.752 173.265 174.900 0.195 0.000 1.260 129 G CA -0.943 44.231 45.100 0.123 0.000 1.020 129 G HN 0.643 nan 8.290 nan 0.000 0.470 130 K N 0.318 120.822 120.400 0.173 0.000 2.292 130 K HA 0.719 5.051 4.320 0.020 0.000 0.257 130 K C -0.311 176.389 176.600 0.167 0.000 0.940 130 K CA -0.693 55.694 56.287 0.166 0.000 0.811 130 K CB 2.667 35.238 32.500 0.120 0.000 1.120 130 K HN 1.109 nan 8.250 nan 0.000 0.428 131 V N -1.204 118.779 119.914 0.114 0.000 3.165 131 V HA 0.632 4.764 4.120 0.020 0.000 0.309 131 V C -1.360 174.734 176.094 -0.000 0.000 1.267 131 V CA -1.017 61.279 62.300 -0.006 0.000 1.067 131 V CB 1.692 33.381 31.823 -0.222 0.000 1.082 131 V HN 1.033 nan 8.190 nan 0.000 0.451 132 H N -1.284 117.743 119.070 -0.071 0.000 2.851 132 H HA 0.812 5.380 4.556 0.020 0.000 0.372 132 H C -0.444 174.804 175.328 -0.133 0.000 1.158 132 H CA -0.899 55.102 56.048 -0.078 0.000 1.159 132 H CB 1.316 31.053 29.762 -0.042 0.000 1.757 132 H HN 0.757 nan 8.280 nan 0.000 0.546 133 R N 0.673 121.186 120.500 0.022 0.000 2.738 133 R HA 0.366 4.718 4.340 0.020 0.000 0.275 133 R C -0.014 176.315 176.300 0.049 0.000 1.121 133 R CA -0.468 55.592 56.100 -0.067 0.000 1.207 133 R CB 0.699 30.954 30.300 -0.076 0.000 1.141 133 R HN 0.603 nan 8.270 nan 0.000 0.571 134 V N -0.655 119.233 119.914 -0.043 0.000 2.763 134 V HA 0.206 4.338 4.120 0.020 0.000 0.306 134 V C 1.000 177.107 176.094 0.021 0.000 1.059 134 V CA 0.052 62.349 62.300 -0.004 0.000 1.138 134 V CB 0.396 32.186 31.823 -0.054 0.000 0.940 134 V HN 1.006 nan 8.190 nan 0.000 0.489 135 A N 2.219 125.058 122.820 0.031 0.000 2.790 135 A HA -0.190 4.142 4.320 0.020 0.000 0.277 135 A C 0.966 178.540 177.584 -0.017 0.000 1.435 135 A CA 1.325 53.362 52.037 -0.000 0.000 0.877 135 A CB -1.904 17.092 19.000 -0.005 0.000 1.007 135 A HN 2.338 nan 8.150 nan 0.000 0.613 136 S N -0.296 115.399 115.700 -0.009 0.000 2.395 136 S HA 0.392 4.874 4.470 0.020 0.000 0.207 136 S C -0.243 174.292 174.600 -0.109 0.000 1.454 136 S CA -0.170 58.010 58.200 -0.033 0.000 1.211 136 S CB 0.420 63.620 63.200 -0.001 0.000 1.093 136 S HN 0.528 nan 8.310 nan 0.000 0.472 137 Q N 3.870 123.557 119.800 -0.188 0.000 2.276 137 Q HA 0.162 4.514 4.340 0.020 0.000 0.267 137 Q C -0.372 175.539 176.000 -0.148 0.000 1.135 137 Q CA 0.526 56.154 55.803 -0.291 0.000 0.910 137 Q CB 0.165 28.774 28.738 -0.216 0.000 1.271 137 Q HN 0.787 nan 8.270 nan 0.000 0.417 138 R N 4.889 125.323 120.500 -0.109 0.000 4.706 138 R HA 0.074 4.426 4.340 0.020 0.000 0.289 138 R C -1.267 175.058 176.300 0.042 0.000 0.971 138 R CA -0.505 55.581 56.100 -0.023 0.000 1.370 138 R CB 0.329 30.621 30.300 -0.013 0.000 1.266 138 R HN 0.468 nan 8.270 nan 0.000 0.563 139 M N 3.231 122.862 119.600 0.052 0.000 2.228 139 M HA 0.274 4.766 4.480 0.020 0.000 0.326 139 M C 0.304 176.647 176.300 0.072 0.000 1.122 139 M CA 0.497 55.849 55.300 0.088 0.000 1.161 139 M CB 0.507 33.155 32.600 0.079 0.000 1.437 139 M HN 0.646 nan 8.290 nan 0.000 0.465 140 E N -0.360 119.891 120.200 0.086 0.000 2.372 140 E HA 0.461 4.823 4.350 0.020 0.000 0.279 140 E C -1.859 174.820 176.600 0.131 0.000 0.946 140 E CA -0.905 55.548 56.400 0.088 0.000 0.769 140 E CB 1.087 30.831 29.700 0.073 0.000 1.230 140 E HN 0.431 nan 8.360 nan 0.000 0.442 141 D N 1.195 121.675 120.400 0.133 0.000 2.414 141 D HA 0.319 4.971 4.640 0.020 0.000 0.242 141 D C -1.371 175.086 176.300 0.262 0.000 1.129 141 D CA 0.713 54.813 54.000 0.167 0.000 0.885 141 D CB 0.416 41.285 40.800 0.115 0.000 1.198 141 D HN 0.378 nan 8.370 nan 0.000 0.437 142 W N 1.703 123.031 121.300 0.047 0.000 3.217 142 W HA 0.537 5.209 4.660 0.020 0.000 0.323 142 W C -1.458 175.111 176.519 0.082 0.000 1.216 142 W CA -0.754 56.614 57.345 0.039 0.000 1.194 142 W CB 1.581 31.045 29.460 0.008 0.000 1.397 142 W HN 0.206 nan 8.180 nan 0.000 0.537 143 S N 4.222 119.529 115.700 -0.654 0.000 2.533 143 S HA 0.781 5.263 4.470 0.020 0.000 0.271 143 S C -2.444 171.686 174.600 -0.783 0.000 1.143 143 S CA -0.587 57.290 58.200 -0.539 0.000 0.891 143 S CB 1.330 64.504 63.200 -0.045 0.000 1.105 143 S HN 0.984 nan 8.310 nan 0.000 0.468 144 V N 4.707 124.238 119.914 -0.638 0.000 2.932 144 V HA 0.691 4.823 4.120 0.020 0.000 0.307 144 V C -1.638 174.257 176.094 -0.331 0.000 1.147 144 V CA -0.570 61.395 62.300 -0.557 0.000 0.951 144 V CB 2.055 33.463 31.823 -0.691 0.000 1.031 144 V HN 0.983 nan 8.190 nan 0.000 0.426 145 K N 5.185 125.330 120.400 -0.426 0.000 2.267 145 K HA 0.642 4.974 4.320 0.020 0.000 0.246 145 K C -1.802 174.518 176.600 -0.466 0.000 0.954 145 K CA -0.418 55.699 56.287 -0.283 0.000 0.824 145 K CB 2.492 34.849 32.500 -0.238 0.000 1.167 145 K HN 0.536 nan 8.250 nan 0.000 0.431 146 F N 1.646 121.660 119.950 0.106 0.000 2.434 146 F HA 0.276 4.816 4.527 0.021 0.000 0.367 146 F C -0.311 175.600 175.800 0.186 0.000 1.093 146 F CA -0.842 57.267 58.000 0.181 0.000 1.085 146 F CB 1.252 40.448 39.000 0.326 0.000 1.322 146 F HN 0.297 nan 8.300 nan 0.000 0.452 147 D N 2.360 122.901 120.400 0.235 0.000 2.374 147 D HA 0.420 5.072 4.640 0.020 0.000 0.239 147 D C 0.282 176.651 176.300 0.115 0.000 0.991 147 D CA -0.175 53.911 54.000 0.144 0.000 0.960 147 D CB 1.123 41.950 40.800 0.045 0.000 1.284 147 D HN 0.322 nan 8.370 nan 0.000 0.512 148 N N 0.648 119.381 118.700 0.055 0.000 1.188 148 N HA -0.289 4.463 4.740 0.020 0.000 0.128 148 N C 1.373 176.880 175.510 -0.005 0.000 0.759 148 N CA 1.689 54.752 53.050 0.022 0.000 0.905 148 N CB -1.185 37.310 38.487 0.014 0.000 1.156 148 N HN 0.788 nan 8.380 nan 0.000 0.553 149 H N 0.317 119.356 119.070 -0.051 0.000 2.456 149 H HA 0.017 4.585 4.556 0.020 0.000 0.296 149 H C 1.939 177.190 175.328 -0.129 0.000 1.079 149 H CA 1.579 57.542 56.048 -0.143 0.000 1.322 149 H CB -0.556 29.043 29.762 -0.272 0.000 1.388 149 H HN 0.432 nan 8.280 nan 0.000 0.538 150 F N 1.842 121.567 119.950 -0.375 0.000 2.325 150 F HA 0.103 4.642 4.527 0.020 0.000 0.299 150 F C 2.928 178.789 175.800 0.101 0.000 1.090 150 F CA 0.863 58.805 58.000 -0.096 0.000 1.392 150 F CB -0.418 38.553 39.000 -0.048 0.000 1.053 150 F HN 0.333 nan 8.300 nan 0.000 0.521 151 A N -0.209 122.794 122.820 0.304 0.000 1.898 151 A HA -0.090 4.242 4.320 0.020 0.000 0.216 151 A C 2.368 180.129 177.584 0.295 0.000 1.181 151 A CA 1.703 53.980 52.037 0.400 0.000 0.620 151 A CB -1.122 18.076 19.000 0.332 0.000 0.819 151 A HN 0.157 nan 8.150 nan 0.000 0.442 152 V N -0.248 119.779 119.914 0.190 0.000 2.358 152 V HA -0.217 3.915 4.120 0.020 0.000 0.246 152 V C 2.739 178.906 176.094 0.122 0.000 1.047 152 V CA 2.442 64.848 62.300 0.177 0.000 1.035 152 V CB -1.246 30.637 31.823 0.100 0.000 0.658 152 V HN 0.597 nan 8.190 nan 0.000 0.452 153 T N 0.589 115.136 114.554 -0.011 0.000 2.684 153 T HA -0.218 4.144 4.350 0.020 0.000 0.267 153 T C 1.892 176.412 174.700 -0.300 0.000 1.036 153 T CA 2.002 63.978 62.100 -0.206 0.000 1.148 153 T CB -0.362 68.284 68.868 -0.371 0.000 0.863 153 T HN 0.315 nan 8.240 nan 0.000 0.436 154 L N 1.253 122.336 121.223 -0.233 0.000 2.017 154 L HA -0.033 4.319 4.340 0.020 0.000 0.208 154 L C 2.307 179.175 176.870 -0.002 0.000 1.073 154 L CA 1.807 56.568 54.840 -0.132 0.000 0.745 154 L CB -0.662 41.307 42.059 -0.151 0.000 0.894 154 L HN 0.253 nan 8.230 nan 0.000 0.432 155 E N -1.194 119.021 120.200 0.025 0.000 2.058 155 E HA -0.261 4.101 4.350 0.020 0.000 0.194 155 E C 2.148 178.752 176.600 0.007 0.000 0.997 155 E CA 1.620 58.028 56.400 0.012 0.000 0.801 155 E CB -0.309 29.455 29.700 0.107 0.000 0.746 155 E HN 0.648 nan 8.360 nan 0.000 0.450 156 H N -0.975 118.099 119.070 0.005 0.000 2.389 156 H HA -0.121 4.447 4.556 0.020 0.000 0.299 156 H C 2.073 177.406 175.328 0.009 0.000 1.081 156 H CA 1.274 57.323 56.048 0.003 0.000 1.345 156 H CB -0.126 29.637 29.762 0.002 0.000 1.393 156 H HN 0.172 nan 8.280 nan 0.000 0.520 157 F N 1.498 121.478 119.950 0.051 0.000 2.113 157 F HA -0.164 4.377 4.527 0.022 0.000 0.297 157 F C 2.317 178.133 175.800 0.027 0.000 1.103 157 F CA 0.937 58.980 58.000 0.072 0.000 1.248 157 F CB -0.423 38.688 39.000 0.185 0.000 0.999 157 F HN -0.052 nan 8.300 nan 0.000 0.475 158 L N -0.033 121.263 121.223 0.121 0.000 2.046 158 L HA -0.195 4.157 4.340 0.020 0.000 0.208 158 L C 2.384 179.184 176.870 -0.117 0.000 1.077 158 L CA 1.583 56.414 54.840 -0.015 0.000 0.747 158 L CB -0.805 41.223 42.059 -0.052 0.000 0.896 158 L HN 0.177 nan 8.230 nan 0.000 0.432 159 E N -0.319 119.814 120.200 -0.112 0.000 2.077 159 E HA -0.171 4.191 4.350 0.020 0.000 0.193 159 E C 2.374 178.894 176.600 -0.133 0.000 0.989 159 E CA 1.377 57.704 56.400 -0.122 0.000 0.800 159 E CB -0.050 29.564 29.700 -0.142 0.000 0.746 159 E HN 0.340 nan 8.360 nan 0.000 0.452 160 S N 0.730 116.332 115.700 -0.164 0.000 2.359 160 S HA -0.203 4.279 4.470 0.020 0.000 0.224 160 S C 2.134 176.598 174.600 -0.227 0.000 1.035 160 S CA 1.129 59.223 58.200 -0.176 0.000 1.018 160 S CB -0.245 62.831 63.200 -0.207 0.000 0.876 160 S HN 0.398 nan 8.310 nan 0.000 0.448 161 A N 1.274 123.882 122.820 -0.353 0.000 1.883 161 A HA -0.101 4.231 4.320 0.020 0.000 0.217 161 A C 2.140 179.598 177.584 -0.211 0.000 1.186 161 A CA 1.654 53.495 52.037 -0.328 0.000 0.624 161 A CB -0.818 17.964 19.000 -0.364 0.000 0.822 161 A HN 0.436 nan 8.150 nan 0.000 0.444 162 L N 0.034 121.150 121.223 -0.177 0.000 2.046 162 L HA -0.156 4.196 4.340 0.020 0.000 0.208 162 L C 1.579 178.332 176.870 -0.196 0.000 1.077 162 L CA 2.586 57.319 54.840 -0.178 0.000 0.747 162 L CB -0.732 41.256 42.059 -0.118 0.000 0.896 162 L HN 0.326 nan 8.230 nan 0.000 0.432 163 D N -0.343 120.017 120.400 -0.065 0.000 2.144 163 D HA -0.138 4.514 4.640 0.020 0.000 0.199 163 D C 1.896 178.246 176.300 0.085 0.000 0.984 163 D CA 1.084 55.126 54.000 0.070 0.000 0.834 163 D CB -0.007 40.810 40.800 0.029 0.000 0.955 163 D HN 0.441 nan 8.370 nan 0.000 0.465 164 E N 0.067 120.247 120.200 -0.033 0.000 2.489 164 E HA 0.001 4.363 4.350 0.020 0.000 0.193 164 E C 1.766 178.324 176.600 -0.071 0.000 1.057 164 E CA 0.081 56.480 56.400 -0.001 0.000 0.866 164 E CB 0.072 29.747 29.700 -0.042 0.000 0.916 164 E HN 0.262 nan 8.360 nan 0.000 0.500 165 S N -0.311 115.233 115.700 -0.261 0.000 2.515 165 S HA -0.043 4.439 4.470 0.020 0.000 0.231 165 S C 1.505 175.881 174.600 -0.374 0.000 0.987 165 S CA 0.267 58.240 58.200 -0.378 0.000 0.936 165 S CB -0.414 62.520 63.200 -0.444 0.000 0.766 165 S HN 0.092 nan 8.310 nan 0.000 0.528 166 F N 1.719 121.720 119.950 0.086 0.000 2.664 166 F HA 0.424 4.966 4.527 0.025 0.000 0.296 166 F C 2.116 177.847 175.800 -0.115 0.000 1.125 166 F CA -0.004 58.014 58.000 0.030 0.000 1.444 166 F CB -0.525 38.589 39.000 0.190 0.000 1.114 166 F HN 0.393 nan 8.300 nan 0.000 0.576 167 G N -0.817 108.053 108.800 0.115 0.000 2.144 167 G HA2 -0.298 3.674 3.960 0.020 0.000 0.218 167 G HA3 -0.298 3.674 3.960 0.020 0.000 0.218 167 G C 0.896 175.843 174.900 0.078 0.000 0.988 167 G CA 0.071 45.195 45.100 0.040 0.000 0.659 167 G HN 0.279 nan 8.290 nan 0.000 0.522 168 F N 0.475 120.538 119.950 0.189 0.000 2.095 168 F HA 0.006 4.538 4.527 0.008 0.000 0.298 168 F C 2.793 178.740 175.800 0.244 0.000 1.104 168 F CA 2.166 60.300 58.000 0.222 0.000 1.232 168 F CB -0.248 38.805 39.000 0.089 0.000 0.987 168 F HN 0.272 nan 8.300 nan 0.000 0.475 169 R N 0.188 120.885 120.500 0.327 0.000 2.073 169 R HA -0.203 4.150 4.340 0.020 0.000 0.234 169 R C 2.109 178.535 176.300 0.210 0.000 1.134 169 R CA 1.713 57.944 56.100 0.219 0.000 0.952 169 R CB -0.156 30.225 30.300 0.136 0.000 0.850 169 R HN 0.214 nan 8.270 nan 0.000 0.433 170 Q N -1.098 118.809 119.800 0.178 0.000 2.079 170 Q HA -0.149 4.203 4.340 0.020 0.000 0.200 170 Q C 1.876 177.971 176.000 0.159 0.000 0.974 170 Q CA 1.839 57.722 55.803 0.133 0.000 0.840 170 Q CB -0.486 28.308 28.738 0.092 0.000 0.898 170 Q HN 0.515 nan 8.270 nan 0.000 0.430 171 H N -0.825 118.306 119.070 0.102 0.000 2.319 171 H HA -0.148 4.415 4.556 0.010 0.000 0.299 171 H C 1.140 176.498 175.328 0.051 0.000 1.092 171 H CA 1.724 57.803 56.048 0.051 0.000 1.302 171 H CB -0.166 29.612 29.762 0.027 0.000 1.373 171 H HN 0.342 nan 8.280 nan 0.000 0.497 172 Y N -0.033 120.322 120.300 0.091 0.000 2.516 172 Y HA 0.175 4.733 4.550 0.013 0.000 0.291 172 Y C 1.731 177.626 175.900 -0.009 0.000 1.131 172 Y CA 0.027 58.143 58.100 0.026 0.000 1.281 172 Y CB 0.033 38.567 38.460 0.123 0.000 1.013 172 Y HN 0.316 nan 8.280 nan 0.000 0.554 173 A N 0.000 122.901 122.820 0.135 0.000 2.254 173 A HA 0.000 4.332 4.320 0.020 0.000 0.244 173 A CA 0.000 52.081 52.037 0.073 0.000 0.836 173 A CB 0.000 19.043 19.000 0.072 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486