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 3mlo_1_A DATA FIRST_RESID 35 DATA SEQUENCE GVLDANTAAQ SGVGLARAHF EKQPPSNLRK SNFFHFVLAL YDRQGQPVEI DATA SEQUENCE ERTAFVGFVE KEKEANSEKT NNGIHYRLQL LYSNGIRTEQ DFYVRLIDSM DATA SEQUENCE TKQAIVYEGQ DKNPEMCRVL LTHEIMCSRC CDKKSCGNRN ETPSDPVIID DATA SEQUENCE RFFLKFFLKC NQNCLKNAGN PRDMRRFQVV VSTTVNVDGH VLAVSDNMFV DATA SEQUENCE HNNSKHGENL YF 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 35 G C 0.000 174.904 174.900 0.007 0.000 0.946 35 G CA 0.000 45.102 45.100 0.003 0.000 0.502 36 V N 3.074 122.993 119.914 0.008 0.000 2.668 36 V HA 0.563 4.680 4.120 -0.005 0.000 0.304 36 V C -0.188 175.914 176.094 0.015 0.000 1.071 36 V CA -0.707 61.602 62.300 0.014 0.000 0.894 36 V CB 1.717 33.547 31.823 0.011 0.000 1.008 36 V HN 0.680 nan 8.190 nan 0.000 0.425 37 L N 4.220 125.455 121.223 0.020 0.000 2.448 37 L HA 0.594 4.930 4.340 -0.005 0.000 0.258 37 L C 0.334 177.217 176.870 0.022 0.000 1.104 37 L CA 0.001 54.849 54.840 0.013 0.000 0.800 37 L CB 0.905 42.964 42.059 0.000 0.000 1.241 37 L HN 0.826 nan 8.230 nan 0.000 0.472 38 D N 0.019 120.428 120.400 0.016 0.000 2.272 38 D HA 0.290 4.927 4.640 -0.005 0.000 0.247 38 D C 0.454 176.767 176.300 0.021 0.000 0.990 38 D CA -0.198 53.816 54.000 0.023 0.000 0.931 38 D CB 1.765 42.576 40.800 0.019 0.000 1.195 38 D HN 0.535 nan 8.370 nan 0.000 0.477 39 A N 2.168 125.007 122.820 0.032 0.000 1.948 39 A HA -0.301 4.016 4.320 -0.005 0.000 0.220 39 A C 1.946 179.540 177.584 0.017 0.000 1.177 39 A CA 2.171 54.229 52.037 0.034 0.000 0.636 39 A CB -0.980 18.045 19.000 0.043 0.000 0.815 39 A HN 0.737 nan 8.150 nan 0.000 0.449 40 N N -0.915 117.793 118.700 0.015 0.000 2.135 40 N HA -0.096 4.641 4.740 -0.005 0.000 0.186 40 N C 1.703 177.215 175.510 0.004 0.000 1.027 40 N CA 2.212 55.269 53.050 0.011 0.000 0.849 40 N CB -0.427 38.068 38.487 0.014 0.000 1.002 40 N HN 0.357 nan 8.380 nan 0.000 0.425 41 T N -0.229 114.326 114.554 0.001 0.000 2.777 41 T HA -0.009 4.337 4.350 -0.005 0.000 0.266 41 T C 1.806 176.495 174.700 -0.019 0.000 1.040 41 T CA 1.278 63.374 62.100 -0.005 0.000 1.141 41 T CB -0.569 68.297 68.868 -0.003 0.000 0.868 41 T HN 0.409 nan 8.240 nan 0.000 0.444 42 A N 1.304 124.106 122.820 -0.029 0.000 2.015 42 A HA 0.237 4.554 4.320 -0.005 0.000 0.219 42 A C 2.591 180.130 177.584 -0.075 0.000 1.163 42 A CA 1.562 53.560 52.037 -0.065 0.000 0.646 42 A CB -0.896 18.049 19.000 -0.093 0.000 0.806 42 A HN 0.494 nan 8.150 nan 0.000 0.448 43 A N -0.746 122.048 122.820 -0.043 0.000 1.972 43 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 43 A C 2.053 179.624 177.584 -0.022 0.000 1.169 43 A CA 1.812 53.832 52.037 -0.028 0.000 0.635 43 A CB -0.434 18.567 19.000 0.002 0.000 0.810 43 A HN 0.564 nan 8.150 nan 0.000 0.446 44 Q N 0.033 119.822 119.800 -0.019 0.000 2.167 44 Q HA -0.106 4.231 4.340 -0.005 0.000 0.202 44 Q C 2.272 178.258 176.000 -0.022 0.000 0.970 44 Q CA 1.708 57.503 55.803 -0.014 0.000 0.855 44 Q CB -0.220 28.513 28.738 -0.009 0.000 0.911 44 Q HN 0.837 nan 8.270 nan 0.000 0.438 45 S N -1.623 114.055 115.700 -0.037 0.000 2.561 45 S HA 0.124 4.591 4.470 -0.005 0.000 0.225 45 S C 1.442 176.010 174.600 -0.053 0.000 0.977 45 S CA 0.517 58.691 58.200 -0.044 0.000 0.926 45 S CB 0.239 63.404 63.200 -0.058 0.000 0.769 45 S HN 0.501 nan 8.310 nan 0.000 0.533 46 G N -0.175 108.593 108.800 -0.053 0.000 2.176 46 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.232 46 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.232 46 G C -0.021 174.827 174.900 -0.086 0.000 0.986 46 G CA -0.094 44.978 45.100 -0.047 0.000 0.643 46 G HN 0.724 nan 8.290 nan 0.000 0.522 47 V N 1.802 121.619 119.914 -0.162 0.000 2.284 47 V HA 0.666 4.782 4.120 -0.005 0.000 0.260 47 V C 1.034 176.964 176.094 -0.275 0.000 1.084 47 V CA 0.466 62.554 62.300 -0.353 0.000 0.894 47 V CB 0.534 32.017 31.823 -0.567 0.000 1.119 47 V HN 0.756 nan 8.190 nan 0.000 0.484 48 G N 3.656 112.403 108.800 -0.087 0.000 0.000 48 G HA2 0.757 4.714 3.960 -0.005 0.000 0.000 48 G HA3 0.757 4.714 3.960 -0.005 0.000 0.000 48 G C -1.188 173.861 174.900 0.248 0.000 0.000 48 G CA -0.905 44.240 45.100 0.077 0.000 0.000 48 G HN 0.430 nan 8.290 nan 0.000 0.000 49 L N 0.364 121.734 121.223 0.245 0.000 2.309 49 L HA 0.543 4.880 4.340 -0.005 0.000 0.282 49 L C 1.075 178.063 176.870 0.197 0.000 1.036 49 L CA -0.625 54.362 54.840 0.245 0.000 0.806 49 L CB 2.011 44.207 42.059 0.228 0.000 1.220 49 L HN 0.704 nan 8.230 nan 0.000 0.429 50 A N 3.832 126.770 122.820 0.197 0.000 1.997 50 A HA 0.243 4.560 4.320 -0.005 0.000 0.198 50 A C 0.546 178.228 177.584 0.163 0.000 1.449 50 A CA 0.100 52.235 52.037 0.164 0.000 0.908 50 A CB 0.440 19.524 19.000 0.139 0.000 0.984 50 A HN 0.753 nan 8.150 nan 0.000 0.487 51 R N -1.063 119.560 120.500 0.205 0.000 2.698 51 R HA 0.768 5.105 4.340 -0.005 0.000 0.275 51 R C -0.919 175.558 176.300 0.295 0.000 1.001 51 R CA -0.039 56.188 56.100 0.212 0.000 0.896 51 R CB 1.470 31.864 30.300 0.157 0.000 1.218 51 R HN 0.306 nan 8.270 nan 0.000 0.462 52 A N 2.023 124.999 122.820 0.260 0.000 2.309 52 A HA 0.595 4.912 4.320 -0.005 0.000 0.317 52 A C -1.408 176.371 177.584 0.325 0.000 1.134 52 A CA -0.715 51.477 52.037 0.259 0.000 0.866 52 A CB 1.389 20.492 19.000 0.172 0.000 1.329 52 A HN 0.852 nan 8.150 nan 0.000 0.477 53 H N -0.219 118.940 119.070 0.148 0.000 2.865 53 H HA 0.441 4.993 4.556 -0.006 0.000 0.362 53 H C -1.851 173.542 175.328 0.107 0.000 1.114 53 H CA -0.572 55.594 56.048 0.198 0.000 1.208 53 H CB 1.124 31.067 29.762 0.301 0.000 1.727 53 H HN 0.500 nan 8.280 nan 0.000 0.534 54 F N 3.879 123.668 119.950 -0.268 0.000 2.434 54 F HA 0.076 4.601 4.527 -0.004 0.000 0.358 54 F C 1.719 177.255 175.800 -0.440 0.000 1.136 54 F CA -0.074 57.806 58.000 -0.198 0.000 1.157 54 F CB 0.818 39.748 39.000 -0.118 0.000 1.167 54 F HN 0.596 nan 8.300 nan 0.000 0.539 55 E N 2.313 122.515 120.200 0.002 0.000 2.170 55 E HA -0.053 4.293 4.350 -0.005 0.000 0.191 55 E C 0.488 177.154 176.600 0.110 0.000 0.981 55 E CA 0.693 57.150 56.400 0.095 0.000 0.830 55 E CB 0.384 30.264 29.700 0.299 0.000 0.775 55 E HN 0.405 nan 8.360 nan 0.000 0.470 56 K N 1.451 121.948 120.400 0.162 0.000 2.502 56 K HA 0.129 4.445 4.320 -0.005 0.000 0.254 56 K C -0.543 176.200 176.600 0.239 0.000 0.947 56 K CA -0.465 55.917 56.287 0.159 0.000 0.834 56 K CB 1.355 33.936 32.500 0.136 0.000 1.112 56 K HN -0.108 nan 8.250 nan 0.000 0.427 57 Q N 2.752 122.642 119.800 0.150 0.000 2.454 57 Q HA 0.194 4.530 4.340 -0.005 0.000 0.247 57 Q C -2.147 173.918 176.000 0.107 0.000 1.028 57 Q CA -1.481 54.370 55.803 0.079 0.000 0.910 57 Q CB 0.259 28.979 28.738 -0.030 0.000 1.276 57 Q HN 0.451 nan 8.270 nan 0.000 0.489 58 P HA 0.125 nan 4.420 nan 0.000 0.272 58 P C -2.383 174.945 177.300 0.046 0.000 1.230 58 P CA -1.022 62.180 63.100 0.170 0.000 0.788 58 P CB -0.400 31.396 31.700 0.160 0.000 0.949 59 P HA 0.018 nan 4.420 nan 0.000 0.271 59 P C 0.601 177.894 177.300 -0.013 0.000 1.218 59 P CA 0.031 63.144 63.100 0.021 0.000 0.780 59 P CB 0.534 32.263 31.700 0.048 0.000 0.901 60 S N 1.326 117.032 115.700 0.010 0.000 2.428 60 S HA -0.039 4.428 4.470 -0.005 0.000 0.230 60 S C 0.664 175.340 174.600 0.127 0.000 1.014 60 S CA 0.286 58.506 58.200 0.033 0.000 0.957 60 S CB -0.565 62.628 63.200 -0.011 0.000 0.784 60 S HN 0.546 nan 8.310 nan 0.000 0.499 61 N N 0.878 119.660 118.700 0.136 0.000 2.269 61 N HA 0.627 5.363 4.740 -0.005 0.000 0.304 61 N C -1.924 173.585 175.510 -0.002 0.000 1.072 61 N CA -0.615 52.531 53.050 0.159 0.000 0.802 61 N CB 2.181 40.881 38.487 0.355 0.000 1.348 61 N HN 0.162 nan 8.380 nan 0.000 0.484 62 L N 0.724 121.816 121.223 -0.219 0.000 2.436 62 L HA 0.384 4.721 4.340 -0.005 0.000 0.268 62 L C -0.386 175.980 176.870 -0.841 0.000 0.974 62 L CA -0.542 54.080 54.840 -0.363 0.000 0.826 62 L CB 1.965 43.807 42.059 -0.362 0.000 1.291 62 L HN 0.515 nan 8.230 nan 0.000 0.406 63 R N 3.194 123.301 120.500 -0.655 0.000 2.216 63 R HA 0.214 4.550 4.340 -0.005 0.000 0.332 63 R C 0.825 176.919 176.300 -0.343 0.000 1.056 63 R CA -0.183 55.509 56.100 -0.681 0.000 0.901 63 R CB 0.719 30.841 30.300 -0.297 0.000 1.039 63 R HN 0.791 nan 8.270 nan 0.000 0.456 64 K N 1.653 121.853 120.400 -0.333 0.000 2.574 64 K HA -0.065 4.252 4.320 -0.005 0.000 0.193 64 K C 0.860 177.400 176.600 -0.101 0.000 1.035 64 K CA 1.455 57.632 56.287 -0.183 0.000 0.982 64 K CB 0.247 32.654 32.500 -0.154 0.000 0.795 64 K HN 0.475 nan 8.250 nan 0.000 0.491 65 S N -0.587 115.063 115.700 -0.083 0.000 2.558 65 S HA 0.081 4.548 4.470 -0.005 0.000 0.217 65 S C 0.095 174.696 174.600 0.001 0.000 0.975 65 S CA -0.596 57.588 58.200 -0.027 0.000 0.912 65 S CB -0.251 62.948 63.200 -0.001 0.000 0.776 65 S HN 0.219 nan 8.310 nan 0.000 0.526 66 N N 0.802 119.499 118.700 -0.005 0.000 2.370 66 N HA 0.520 5.257 4.740 -0.005 0.000 0.303 66 N C -1.152 174.428 175.510 0.116 0.000 1.103 66 N CA -0.703 52.407 53.050 0.101 0.000 0.848 66 N CB 0.768 39.323 38.487 0.113 0.000 1.235 66 N HN 0.136 nan 8.380 nan 0.000 0.496 67 F N 1.286 121.369 119.950 0.221 0.000 2.410 67 F HA 0.360 4.884 4.527 -0.005 0.000 0.334 67 F C 0.579 176.623 175.800 0.407 0.000 1.134 67 F CA -0.214 57.964 58.000 0.297 0.000 1.227 67 F CB 0.440 39.576 39.000 0.227 0.000 1.194 67 F HN 0.374 nan 8.300 nan 0.000 0.571 68 F N 1.062 121.263 119.950 0.419 0.000 2.626 68 F HA 0.629 5.153 4.527 -0.004 0.000 0.311 68 F C -1.353 174.680 175.800 0.389 0.000 1.088 68 F CA -1.076 57.126 58.000 0.336 0.000 0.949 68 F CB 1.483 40.590 39.000 0.179 0.000 1.322 68 F HN 0.530 nan 8.300 nan 0.000 0.461 69 H N 0.660 119.759 119.070 0.048 0.000 2.961 69 H HA 0.699 5.252 4.556 -0.005 0.000 0.371 69 H C -2.011 173.356 175.328 0.065 0.000 1.190 69 H CA -1.145 54.755 56.048 -0.248 0.000 1.138 69 H CB 2.044 31.474 29.762 -0.553 0.000 1.816 69 H HN 0.902 nan 8.280 nan 0.000 0.551 70 F N -0.188 119.767 119.950 0.009 0.000 2.620 70 F HA 0.703 5.227 4.527 -0.004 0.000 0.320 70 F C -1.691 174.209 175.800 0.167 0.000 1.069 70 F CA -1.252 56.828 58.000 0.133 0.000 0.953 70 F CB 1.326 40.520 39.000 0.323 0.000 1.322 70 F HN 0.280 nan 8.300 nan 0.000 0.479 71 V N 3.174 123.302 119.914 0.356 0.000 2.495 71 V HA 0.503 4.620 4.120 -0.005 0.000 0.298 71 V C -0.359 175.906 176.094 0.286 0.000 1.031 71 V CA -0.700 61.739 62.300 0.231 0.000 0.871 71 V CB 1.564 33.476 31.823 0.148 0.000 0.988 71 V HN 0.745 nan 8.190 nan 0.000 0.432 72 L N 3.553 124.923 121.223 0.244 0.000 2.334 72 L HA 0.904 5.241 4.340 -0.005 0.000 0.273 72 L C 0.107 177.050 176.870 0.123 0.000 1.013 72 L CA -0.611 54.304 54.840 0.126 0.000 0.816 72 L CB 2.088 44.222 42.059 0.126 0.000 1.278 72 L HN 0.757 nan 8.230 nan 0.000 0.431 73 A N 3.623 126.489 122.820 0.077 0.000 2.350 73 A HA 0.823 5.140 4.320 -0.005 0.000 0.324 73 A C -1.027 176.454 177.584 -0.172 0.000 1.118 73 A CA -0.520 51.451 52.037 -0.109 0.000 0.783 73 A CB 1.258 20.221 19.000 -0.063 0.000 1.236 73 A HN 0.626 nan 8.150 nan 0.000 0.457 74 L N 1.520 122.518 121.223 -0.375 0.000 2.334 74 L HA 0.578 4.915 4.340 -0.005 0.000 0.276 74 L C -1.393 175.152 176.870 -0.541 0.000 1.014 74 L CA -0.575 54.096 54.840 -0.281 0.000 0.815 74 L CB 1.562 43.503 42.059 -0.196 0.000 1.268 74 L HN 0.742 nan 8.230 nan 0.000 0.428 75 Y N 0.020 120.349 120.300 0.048 0.000 2.425 75 Y HA 0.286 4.833 4.550 -0.005 0.000 0.344 75 Y C 0.047 176.009 175.900 0.104 0.000 0.969 75 Y CA -1.296 56.838 58.100 0.057 0.000 1.052 75 Y CB 1.599 40.089 38.460 0.049 0.000 1.215 75 Y HN 0.635 nan 8.280 nan 0.000 0.451 76 D N 0.581 121.152 120.400 0.285 0.000 2.440 76 D HA 0.189 4.826 4.640 -0.005 0.000 0.269 76 D C 0.741 177.169 176.300 0.213 0.000 1.249 76 D CA -0.447 53.730 54.000 0.295 0.000 1.055 76 D CB 0.621 41.658 40.800 0.396 0.000 1.104 76 D HN 0.519 nan 8.370 nan 0.000 0.561 77 R N -1.379 119.218 120.500 0.162 0.000 2.237 77 R HA -0.073 4.264 4.340 -0.005 0.000 0.219 77 R C 1.465 177.817 176.300 0.086 0.000 1.080 77 R CA 0.942 57.106 56.100 0.106 0.000 0.995 77 R CB -0.237 30.109 30.300 0.075 0.000 0.875 77 R HN 0.398 nan 8.270 nan 0.000 0.462 78 Q N -0.642 119.218 119.800 0.101 0.000 2.392 78 Q HA 0.159 4.496 4.340 -0.005 0.000 0.203 78 Q C 0.900 176.947 176.000 0.079 0.000 0.917 78 Q CA 0.689 56.539 55.803 0.078 0.000 0.939 78 Q CB 0.827 29.614 28.738 0.081 0.000 1.063 78 Q HN 0.483 nan 8.270 nan 0.000 0.516 79 G N 0.274 109.143 108.800 0.115 0.000 2.160 79 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.251 79 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.251 79 G C -0.222 174.802 174.900 0.207 0.000 1.008 79 G CA -0.057 45.103 45.100 0.100 0.000 0.724 79 G HN 0.185 nan 8.290 nan 0.000 0.514 80 Q N -0.032 119.907 119.800 0.232 0.000 2.293 80 Q HA 0.332 4.669 4.340 -0.005 0.000 0.251 80 Q C -2.341 173.809 176.000 0.249 0.000 0.930 80 Q CA -1.860 54.070 55.803 0.212 0.000 0.893 80 Q CB 0.943 29.772 28.738 0.152 0.000 1.215 80 Q HN 0.187 nan 8.270 nan 0.000 0.425 81 P HA -0.034 nan 4.420 nan 0.000 0.264 81 P C -0.716 176.596 177.300 0.019 0.000 1.193 81 P CA 0.251 63.271 63.100 -0.134 0.000 0.763 81 P CB 0.433 31.922 31.700 -0.352 0.000 0.810 82 V N 3.767 123.606 119.914 -0.124 0.000 2.427 82 V HA 0.297 4.414 4.120 -0.005 0.000 0.286 82 V C 0.572 176.522 176.094 -0.240 0.000 1.034 82 V CA -0.540 61.625 62.300 -0.225 0.000 0.893 82 V CB 1.181 32.716 31.823 -0.480 0.000 0.982 82 V HN 0.559 nan 8.190 nan 0.000 0.452 83 E N 4.350 124.289 120.200 -0.434 0.000 2.222 83 E HA 0.692 5.039 4.350 -0.005 0.000 0.272 83 E C -1.322 174.965 176.600 -0.521 0.000 0.982 83 E CA -0.815 55.115 56.400 -0.784 0.000 0.842 83 E CB 1.728 30.564 29.700 -1.439 0.000 1.144 83 E HN 0.474 nan 8.360 nan 0.000 0.397 84 I N 2.408 122.696 120.570 -0.470 0.000 2.336 84 I HA 0.189 4.355 4.170 -0.005 0.000 0.292 84 I C 0.662 176.610 176.117 -0.281 0.000 0.991 84 I CA -0.092 61.008 61.300 -0.334 0.000 1.227 84 I CB 1.575 39.389 38.000 -0.310 0.000 1.366 84 I HN 0.742 nan 8.210 nan 0.000 0.466 85 E N 3.669 123.741 120.200 -0.213 0.000 2.372 85 E HA 0.255 4.602 4.350 -0.005 0.000 0.201 85 E C 0.479 177.003 176.600 -0.127 0.000 0.938 85 E CA 0.146 56.448 56.400 -0.164 0.000 0.944 85 E CB 0.877 30.497 29.700 -0.132 0.000 0.937 85 E HN 0.395 nan 8.360 nan 0.000 0.495 86 R N 0.666 121.094 120.500 -0.121 0.000 2.604 86 R HA 0.236 4.573 4.340 -0.005 0.000 0.270 86 R C -1.593 174.649 176.300 -0.097 0.000 1.052 86 R CA -0.163 55.881 56.100 -0.093 0.000 0.902 86 R CB 1.959 32.221 30.300 -0.063 0.000 1.233 86 R HN 0.072 nan 8.270 nan 0.000 0.455 87 T N 0.025 114.527 114.554 -0.085 0.000 2.909 87 T HA 0.867 5.214 4.350 -0.005 0.000 0.299 87 T C -1.094 173.606 174.700 -0.000 0.000 1.073 87 T CA -0.619 61.438 62.100 -0.072 0.000 0.999 87 T CB 2.061 70.835 68.868 -0.156 0.000 1.098 87 T HN 0.656 nan 8.240 nan 0.000 0.477 88 A N 2.090 124.954 122.820 0.073 0.000 2.566 88 A HA 0.831 5.148 4.320 -0.005 0.000 0.292 88 A C -1.476 176.249 177.584 0.234 0.000 1.112 88 A CA -1.021 51.088 52.037 0.119 0.000 0.707 88 A CB 1.510 20.544 19.000 0.056 0.000 1.302 88 A HN 1.166 nan 8.150 nan 0.000 0.409 89 F N 1.898 121.854 119.950 0.010 0.000 2.415 89 F HA 0.551 5.075 4.527 -0.006 0.000 0.348 89 F C 0.100 175.791 175.800 -0.182 0.000 1.119 89 F CA -0.287 57.614 58.000 -0.165 0.000 1.069 89 F CB 1.642 40.531 39.000 -0.184 0.000 1.124 89 F HN 0.176 nan 8.300 nan 0.000 0.472 90 V N 4.842 124.211 119.914 -0.910 0.000 3.212 90 V HA 0.539 4.656 4.120 -0.005 0.000 0.244 90 V C 1.062 176.531 176.094 -1.042 0.000 1.151 90 V CA 0.680 62.539 62.300 -0.734 0.000 1.119 90 V CB -0.247 31.271 31.823 -0.507 0.000 0.838 90 V HN 1.150 nan 8.190 nan 0.000 0.470 91 G N -0.781 107.096 108.800 -1.538 0.000 2.351 91 G HA2 0.290 4.247 3.960 -0.005 0.000 0.279 91 G HA3 0.290 4.247 3.960 -0.005 0.000 0.279 91 G C -1.714 172.695 174.900 -0.820 0.000 1.297 91 G CA -0.771 43.653 45.100 -1.128 0.000 0.886 91 G HN -0.032 nan 8.290 nan 0.000 0.493 92 F N -0.400 119.491 119.950 -0.099 0.000 2.483 92 F HA 0.596 5.120 4.527 -0.006 0.000 0.329 92 F C 0.776 176.619 175.800 0.072 0.000 1.064 92 F CA -0.948 57.078 58.000 0.042 0.000 0.986 92 F CB 2.319 41.365 39.000 0.077 0.000 1.218 92 F HN 0.216 nan 8.300 nan 0.000 0.484 93 V N 2.617 122.730 119.914 0.331 0.000 2.397 93 V HA 0.208 4.325 4.120 -0.005 0.000 0.262 93 V C -0.305 175.874 176.094 0.142 0.000 1.047 93 V CA 0.064 62.481 62.300 0.195 0.000 1.003 93 V CB -0.676 31.226 31.823 0.132 0.000 1.037 93 V HN 0.807 nan 8.190 nan 0.000 0.480 94 E N 3.621 123.883 120.200 0.103 0.000 2.429 94 E HA 0.504 4.850 4.350 -0.005 0.000 0.280 94 E C -0.322 176.301 176.600 0.038 0.000 1.068 94 E CA -1.187 55.247 56.400 0.058 0.000 0.837 94 E CB 1.604 31.337 29.700 0.055 0.000 1.357 94 E HN 0.278 nan 8.360 nan 0.000 0.455 95 K N 0.270 120.682 120.400 0.019 0.000 2.158 95 K HA -0.375 3.941 4.320 -0.005 0.000 0.151 95 K C 1.498 178.106 176.600 0.014 0.000 0.850 95 K CA 2.376 58.671 56.287 0.013 0.000 0.360 95 K CB -1.420 31.087 32.500 0.013 0.000 0.730 95 K HN 0.861 nan 8.250 nan 0.000 0.797 96 E N 2.152 122.361 120.200 0.016 0.000 2.152 96 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 96 E C 1.660 178.270 176.600 0.017 0.000 0.983 96 E CA 1.608 58.016 56.400 0.014 0.000 0.818 96 E CB -0.125 29.583 29.700 0.014 0.000 0.758 96 E HN 0.341 nan 8.360 nan 0.000 0.467 97 K N 1.203 121.622 120.400 0.031 0.000 2.209 97 K HA 0.002 4.318 4.320 -0.005 0.000 0.204 97 K C 0.661 177.256 176.600 -0.007 0.000 1.048 97 K CA 0.480 56.791 56.287 0.040 0.000 0.940 97 K CB -0.123 32.435 32.500 0.096 0.000 0.729 97 K HN 0.201 nan 8.250 nan 0.000 0.451 98 E N 0.984 121.183 120.200 -0.003 0.000 2.465 98 E HA 0.015 4.362 4.350 -0.005 0.000 0.260 98 E C -0.174 176.404 176.600 -0.037 0.000 0.980 98 E CA 0.106 56.493 56.400 -0.020 0.000 0.927 98 E CB 0.524 30.220 29.700 -0.006 0.000 0.934 98 E HN 0.209 nan 8.360 nan 0.000 0.459 99 A N 3.742 126.528 122.820 -0.057 0.000 2.462 99 A HA 0.048 4.365 4.320 -0.005 0.000 0.243 99 A C 0.618 178.184 177.584 -0.032 0.000 1.076 99 A CA 0.134 52.138 52.037 -0.055 0.000 0.773 99 A CB -0.289 18.668 19.000 -0.071 0.000 1.010 99 A HN 0.875 nan 8.150 nan 0.000 0.493 100 N N 0.605 119.290 118.700 -0.024 0.000 2.678 100 N HA -0.233 4.504 4.740 -0.005 0.000 0.249 100 N C 0.439 175.942 175.510 -0.011 0.000 1.119 100 N CA 0.906 53.947 53.050 -0.015 0.000 0.718 100 N CB -0.961 37.518 38.487 -0.014 0.000 1.060 100 N HN 0.864 nan 8.380 nan 0.000 0.552 101 S N -2.168 113.526 115.700 -0.010 0.000 3.270 101 S HA -0.287 4.179 4.470 -0.005 0.000 0.293 101 S C 0.383 174.980 174.600 -0.004 0.000 1.278 101 S CA 1.521 59.718 58.200 -0.006 0.000 1.038 101 S CB -1.177 62.021 63.200 -0.003 0.000 1.218 101 S HN 0.795 nan 8.310 nan 0.000 0.659 102 E N 1.286 121.481 120.200 -0.007 0.000 2.418 102 E HA 0.171 4.518 4.350 -0.005 0.000 0.261 102 E C -0.244 176.356 176.600 -0.001 0.000 1.070 102 E CA -0.228 56.170 56.400 -0.005 0.000 0.931 102 E CB 0.399 30.093 29.700 -0.009 0.000 0.954 102 E HN 0.296 nan 8.360 nan 0.000 0.439 103 K N 2.462 122.864 120.400 0.004 0.000 2.457 103 K HA 0.143 4.459 4.320 -0.005 0.000 0.226 103 K C -0.008 176.602 176.600 0.016 0.000 1.114 103 K CA -0.187 56.105 56.287 0.009 0.000 1.089 103 K CB 0.943 33.450 32.500 0.011 0.000 1.739 103 K HN 0.495 nan 8.250 nan 0.000 0.473 104 T N 0.807 115.369 114.554 0.012 0.000 2.939 104 T HA -0.057 4.289 4.350 -0.005 0.000 0.254 104 T C 0.554 175.274 174.700 0.032 0.000 1.041 104 T CA 0.395 62.506 62.100 0.019 0.000 1.142 104 T CB -0.020 68.850 68.868 0.003 0.000 0.874 104 T HN 0.574 nan 8.240 nan 0.000 0.452 105 N N 2.528 121.237 118.700 0.014 0.000 2.735 105 N HA -0.141 4.596 4.740 -0.005 0.000 0.248 105 N C -0.741 174.780 175.510 0.019 0.000 1.083 105 N CA 0.476 53.519 53.050 -0.011 0.000 0.703 105 N CB -1.369 37.072 38.487 -0.077 0.000 1.005 105 N HN 0.416 nan 8.380 nan 0.000 0.550 106 N N 0.817 119.547 118.700 0.050 0.000 2.448 106 N HA 0.601 5.338 4.740 -0.005 0.000 0.279 106 N C -0.164 175.416 175.510 0.118 0.000 1.025 106 N CA 0.800 53.891 53.050 0.069 0.000 0.898 106 N CB 1.361 39.858 38.487 0.016 0.000 1.303 106 N HN 0.460 nan 8.380 nan 0.000 0.495 107 G N 2.269 111.194 108.800 0.208 0.000 2.627 107 G HA2 0.061 4.018 3.960 -0.005 0.000 0.680 107 G HA3 0.061 4.018 3.960 -0.005 0.000 0.680 107 G C -1.340 173.787 174.900 0.380 0.000 1.341 107 G CA -0.889 44.371 45.100 0.266 0.000 0.835 107 G HN 0.501 nan 8.290 nan 0.000 0.643 108 I N 2.178 122.977 120.570 0.382 0.000 2.460 108 I HA 0.383 4.550 4.170 -0.005 0.000 0.298 108 I C 0.125 176.330 176.117 0.148 0.000 0.989 108 I CA -1.066 60.365 61.300 0.219 0.000 1.173 108 I CB 1.952 40.054 38.000 0.169 0.000 1.338 108 I HN 0.627 nan 8.210 nan 0.000 0.456 109 H N 6.492 125.413 119.070 -0.250 0.000 2.641 109 H HA 0.368 4.920 4.556 -0.005 0.000 0.295 109 H C -1.544 173.476 175.328 -0.513 0.000 1.070 109 H CA -0.265 55.599 56.048 -0.307 0.000 1.257 109 H CB 0.333 29.957 29.762 -0.230 0.000 1.393 109 H HN 0.381 nan 8.280 nan 0.000 0.464 110 Y N 3.239 123.506 120.300 -0.056 0.000 2.488 110 Y HA 0.416 4.963 4.550 -0.006 0.000 0.325 110 Y C 0.487 176.397 175.900 0.017 0.000 1.204 110 Y CA -0.909 57.233 58.100 0.069 0.000 1.229 110 Y CB 1.398 39.991 38.460 0.222 0.000 1.274 110 Y HN 0.487 nan 8.280 nan 0.000 0.493 111 R N 1.398 122.015 120.500 0.194 0.000 2.575 111 R HA 0.623 4.959 4.340 -0.005 0.000 0.293 111 R C -2.315 174.022 176.300 0.062 0.000 0.983 111 R CA -0.428 55.732 56.100 0.100 0.000 0.887 111 R CB 0.785 31.125 30.300 0.066 0.000 1.184 111 R HN 0.500 nan 8.270 nan 0.000 0.445 112 L N 3.033 124.270 121.223 0.024 0.000 2.362 112 L HA 0.511 4.848 4.340 -0.005 0.000 0.271 112 L C -0.421 176.428 176.870 -0.034 0.000 1.002 112 L CA -0.579 54.236 54.840 -0.041 0.000 0.818 112 L CB 1.668 43.666 42.059 -0.101 0.000 1.298 112 L HN 0.706 nan 8.230 nan 0.000 0.420 113 Q N 2.280 122.044 119.800 -0.061 0.000 2.278 113 Q HA 0.642 4.979 4.340 -0.005 0.000 0.257 113 Q C -1.552 174.391 176.000 -0.095 0.000 0.928 113 Q CA -0.288 55.484 55.803 -0.053 0.000 0.932 113 Q CB 1.125 29.831 28.738 -0.053 0.000 1.221 113 Q HN 0.588 nan 8.270 nan 0.000 0.434 114 L N 4.642 125.825 121.223 -0.067 0.000 2.329 114 L HA 0.551 4.888 4.340 -0.005 0.000 0.279 114 L C -0.936 175.873 176.870 -0.102 0.000 1.014 114 L CA -1.109 53.637 54.840 -0.157 0.000 0.814 114 L CB 1.690 43.631 42.059 -0.197 0.000 1.257 114 L HN 0.624 nan 8.230 nan 0.000 0.424 115 L N 2.746 123.847 121.223 -0.204 0.000 2.333 115 L HA 0.521 4.857 4.340 -0.005 0.000 0.280 115 L C -1.206 175.579 176.870 -0.142 0.000 1.004 115 L CA 0.034 54.821 54.840 -0.089 0.000 0.820 115 L CB 1.197 43.194 42.059 -0.103 0.000 1.247 115 L HN 0.303 nan 8.230 nan 0.000 0.416 116 Y N 2.127 122.416 120.300 -0.019 0.000 2.453 116 Y HA 0.222 4.769 4.550 -0.006 0.000 0.326 116 Y C 1.665 177.584 175.900 0.032 0.000 1.186 116 Y CA 0.455 58.562 58.100 0.013 0.000 1.200 116 Y CB 2.005 40.475 38.460 0.017 0.000 1.247 116 Y HN 0.745 nan 8.280 nan 0.000 0.482 117 S N 1.306 117.138 115.700 0.220 0.000 2.423 117 S HA -0.247 4.219 4.470 -0.005 0.000 0.238 117 S C 1.396 176.067 174.600 0.118 0.000 1.028 117 S CA 2.203 60.493 58.200 0.151 0.000 1.000 117 S CB -0.482 62.800 63.200 0.138 0.000 0.797 117 S HN 0.851 nan 8.310 nan 0.000 0.487 118 N N -0.007 118.768 118.700 0.125 0.000 2.336 118 N HA 0.232 4.968 4.740 -0.005 0.000 0.189 118 N C 1.198 176.746 175.510 0.064 0.000 1.113 118 N CA 0.995 54.091 53.050 0.075 0.000 0.858 118 N CB -0.302 38.214 38.487 0.049 0.000 0.970 118 N HN 0.552 nan 8.380 nan 0.000 0.471 119 G N -0.197 108.653 108.800 0.083 0.000 2.213 119 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.226 119 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.226 119 G C -0.204 174.735 174.900 0.065 0.000 0.992 119 G CA 0.011 45.148 45.100 0.061 0.000 0.632 119 G HN 0.257 nan 8.290 nan 0.000 0.511 120 I N 1.506 122.126 120.570 0.084 0.000 2.634 120 I HA 0.356 4.523 4.170 -0.005 0.000 0.284 120 I C 0.986 177.194 176.117 0.152 0.000 1.124 120 I CA 0.125 61.467 61.300 0.070 0.000 1.417 120 I CB 0.804 38.797 38.000 -0.012 0.000 1.396 120 I HN 0.140 nan 8.210 nan 0.000 0.571 121 R N 3.428 123.989 120.500 0.102 0.000 2.637 121 R HA 0.628 4.964 4.340 -0.005 0.000 0.291 121 R C -0.273 176.093 176.300 0.110 0.000 0.963 121 R CA -0.568 55.600 56.100 0.113 0.000 0.901 121 R CB 2.291 32.619 30.300 0.047 0.000 1.160 121 R HN 0.802 nan 8.270 nan 0.000 0.457 122 T N -1.545 113.098 114.554 0.149 0.000 2.883 122 T HA 0.407 4.754 4.350 -0.005 0.000 0.296 122 T C -0.595 174.152 174.700 0.078 0.000 1.117 122 T CA -1.010 61.161 62.100 0.118 0.000 1.006 122 T CB 2.079 71.054 68.868 0.178 0.000 1.191 122 T HN 0.433 nan 8.240 nan 0.000 0.508 123 E N 0.596 120.831 120.200 0.058 0.000 2.151 123 E HA 0.473 4.820 4.350 -0.005 0.000 0.275 123 E C -1.058 175.577 176.600 0.059 0.000 0.936 123 E CA -0.637 55.789 56.400 0.044 0.000 0.777 123 E CB 1.702 31.420 29.700 0.029 0.000 1.108 123 E HN 0.551 nan 8.360 nan 0.000 0.401 124 Q N 2.983 122.819 119.800 0.060 0.000 2.310 124 Q HA 0.183 4.520 4.340 -0.005 0.000 0.270 124 Q C -1.442 174.595 176.000 0.063 0.000 1.025 124 Q CA -0.646 55.205 55.803 0.079 0.000 0.772 124 Q CB 1.144 29.952 28.738 0.117 0.000 1.253 124 Q HN 0.328 nan 8.270 nan 0.000 0.450 125 D N 3.111 123.519 120.400 0.013 0.000 2.389 125 D HA 0.207 4.844 4.640 -0.005 0.000 0.247 125 D C -1.030 175.184 176.300 -0.144 0.000 1.128 125 D CA 0.568 54.483 54.000 -0.142 0.000 0.884 125 D CB 0.494 41.157 40.800 -0.227 0.000 1.194 125 D HN 0.451 nan 8.370 nan 0.000 0.441 126 F N 2.412 122.086 119.950 -0.460 0.000 2.573 126 F HA 0.283 4.807 4.527 -0.005 0.000 0.316 126 F C -1.518 174.088 175.800 -0.323 0.000 1.148 126 F CA -0.765 57.084 58.000 -0.252 0.000 0.940 126 F CB 1.099 40.087 39.000 -0.020 0.000 1.214 126 F HN 0.178 nan 8.300 nan 0.000 0.448 127 Y N 4.954 125.095 120.300 -0.266 0.000 2.335 127 Y HA 0.622 5.169 4.550 -0.005 0.000 0.338 127 Y C -0.611 175.234 175.900 -0.092 0.000 0.977 127 Y CA -1.205 56.847 58.100 -0.081 0.000 1.114 127 Y CB 1.895 40.269 38.460 -0.144 0.000 1.182 127 Y HN 0.244 nan 8.280 nan 0.000 0.463 128 V N 5.608 125.725 119.914 0.337 0.000 2.328 128 V HA 0.518 4.635 4.120 -0.005 0.000 0.278 128 V C -0.104 176.146 176.094 0.260 0.000 1.021 128 V CA -0.803 61.656 62.300 0.265 0.000 0.838 128 V CB 0.807 32.865 31.823 0.392 0.000 0.999 128 V HN 0.785 nan 8.190 nan 0.000 0.447 129 R N 4.244 124.833 120.500 0.147 0.000 2.939 129 R HA 0.768 5.104 4.340 -0.005 0.000 0.254 129 R C -1.347 174.989 176.300 0.060 0.000 1.123 129 R CA -1.029 55.136 56.100 0.108 0.000 1.020 129 R CB 2.137 32.465 30.300 0.046 0.000 1.206 129 R HN 0.450 nan 8.270 nan 0.000 0.491 130 L N 2.638 123.860 121.223 -0.002 0.000 2.341 130 L HA 0.602 4.938 4.340 -0.005 0.000 0.278 130 L C -0.124 176.655 176.870 -0.151 0.000 1.005 130 L CA -0.819 53.964 54.840 -0.095 0.000 0.818 130 L CB 1.660 43.589 42.059 -0.218 0.000 1.259 130 L HN 0.569 nan 8.230 nan 0.000 0.418 131 I N -2.066 118.435 120.570 -0.116 0.000 2.957 131 I HA 0.516 4.683 4.170 -0.005 0.000 0.310 131 I C -0.411 175.673 176.117 -0.055 0.000 1.063 131 I CA -0.841 60.404 61.300 -0.093 0.000 1.033 131 I CB 2.139 40.114 38.000 -0.041 0.000 1.230 131 I HN 0.472 nan 8.210 nan 0.000 0.447 132 D N 1.966 122.356 120.400 -0.016 0.000 2.399 132 D HA 0.017 4.654 4.640 -0.005 0.000 0.241 132 D C 1.167 177.499 176.300 0.054 0.000 1.133 132 D CA 0.425 54.464 54.000 0.065 0.000 0.890 132 D CB 1.590 42.417 40.800 0.045 0.000 1.201 132 D HN 0.766 nan 8.370 nan 0.000 0.432 133 S N 3.075 118.819 115.700 0.074 0.000 2.406 133 S HA -0.141 4.326 4.470 -0.005 0.000 0.228 133 S C 1.704 176.314 174.600 0.016 0.000 1.020 133 S CA 0.592 58.812 58.200 0.034 0.000 0.965 133 S CB 0.127 63.341 63.200 0.023 0.000 0.798 133 S HN 0.502 nan 8.310 nan 0.000 0.488 134 M N 1.807 121.417 119.600 0.017 0.000 2.738 134 M HA 0.118 4.595 4.480 -0.005 0.000 0.256 134 M C 2.519 178.822 176.300 0.005 0.000 1.253 134 M CA 1.820 57.124 55.300 0.006 0.000 1.223 134 M CB -1.703 30.896 32.600 -0.000 0.000 1.263 134 M HN 0.636 nan 8.290 nan 0.000 0.521 135 T N -2.458 112.102 114.554 0.009 0.000 3.055 135 T HA 0.007 4.354 4.350 -0.005 0.000 0.265 135 T C 1.048 175.749 174.700 0.001 0.000 1.111 135 T CA 0.583 62.685 62.100 0.004 0.000 1.118 135 T CB 0.080 68.951 68.868 0.005 0.000 0.909 135 T HN 0.205 nan 8.240 nan 0.000 0.501 136 K N 0.111 120.513 120.400 0.003 0.000 3.495 136 K HA -0.168 4.149 4.320 -0.005 0.000 0.315 136 K C 0.188 176.782 176.600 -0.010 0.000 1.301 136 K CA 0.929 57.215 56.287 -0.002 0.000 0.985 136 K CB -1.664 30.835 32.500 -0.001 0.000 1.244 136 K HN 0.667 nan 8.250 nan 0.000 0.433 137 Q N -0.097 119.696 119.800 -0.011 0.000 2.382 137 Q HA 0.460 4.796 4.340 -0.005 0.000 0.229 137 Q C 0.464 176.444 176.000 -0.034 0.000 1.006 137 Q CA 0.251 56.043 55.803 -0.019 0.000 0.916 137 Q CB 0.786 29.515 28.738 -0.014 0.000 1.235 137 Q HN 0.313 nan 8.270 nan 0.000 0.512 138 A N 1.435 124.230 122.820 -0.042 0.000 2.425 138 A HA 0.188 4.505 4.320 -0.005 0.000 0.242 138 A C -0.181 177.353 177.584 -0.084 0.000 1.077 138 A CA -0.284 51.714 52.037 -0.064 0.000 0.781 138 A CB 0.078 19.048 19.000 -0.051 0.000 1.020 138 A HN 0.557 nan 8.150 nan 0.000 0.494 139 I N 1.093 121.571 120.570 -0.154 0.000 2.519 139 I HA 0.232 4.399 4.170 -0.005 0.000 0.287 139 I C 0.084 176.141 176.117 -0.101 0.000 1.047 139 I CA 0.587 61.773 61.300 -0.190 0.000 1.381 139 I CB 1.546 39.249 38.000 -0.495 0.000 1.417 139 I HN 0.317 nan 8.210 nan 0.000 0.540 140 V N 6.944 126.829 119.914 -0.049 0.000 2.427 140 V HA 0.173 4.289 4.120 -0.005 0.000 0.286 140 V C -0.404 175.711 176.094 0.035 0.000 1.034 140 V CA -0.893 61.411 62.300 0.008 0.000 0.893 140 V CB 0.987 32.819 31.823 0.014 0.000 0.982 140 V HN 0.499 nan 8.190 nan 0.000 0.452 141 Y N 3.948 124.228 120.300 -0.033 0.000 2.620 141 Y HA 0.070 4.617 4.550 -0.005 0.000 0.330 141 Y C 1.112 177.009 175.900 -0.006 0.000 1.186 141 Y CA 0.652 58.741 58.100 -0.018 0.000 1.467 141 Y CB 0.546 38.989 38.460 -0.028 0.000 1.262 141 Y HN 0.782 nan 8.280 nan 0.000 0.550 142 E N 3.705 123.611 120.200 -0.490 0.000 2.759 142 E HA 0.176 4.523 4.350 -0.005 0.000 0.220 142 E C 0.733 177.098 176.600 -0.391 0.000 0.974 142 E CA -0.032 56.207 56.400 -0.268 0.000 1.148 142 E CB 0.651 30.269 29.700 -0.136 0.000 1.059 142 E HN 0.880 nan 8.360 nan 0.000 0.493 143 G N 0.853 109.051 108.800 -1.003 0.000 2.570 143 G HA2 0.019 3.975 3.960 -0.005 0.000 0.276 143 G HA3 0.019 3.975 3.960 -0.005 0.000 0.276 143 G C 0.420 175.309 174.900 -0.018 0.000 1.346 143 G CA -0.081 44.694 45.100 -0.543 0.000 1.034 143 G HN 0.026 nan 8.290 nan 0.000 0.512 144 Q N -0.668 119.175 119.800 0.072 0.000 2.084 144 Q HA 0.103 4.440 4.340 -0.005 0.000 0.230 144 Q C -0.901 175.162 176.000 0.106 0.000 0.806 144 Q CA -0.184 55.675 55.803 0.093 0.000 1.083 144 Q CB 0.686 29.445 28.738 0.035 0.000 1.208 144 Q HN 0.594 nan 8.270 nan 0.000 0.462 145 D N 0.727 121.227 120.400 0.166 0.000 2.425 145 D HA 0.019 4.656 4.640 -0.005 0.000 0.247 145 D C 0.726 177.062 176.300 0.060 0.000 1.147 145 D CA 0.391 54.452 54.000 0.102 0.000 0.879 145 D CB 1.099 41.964 40.800 0.108 0.000 1.179 145 D HN -0.124 nan 8.370 nan 0.000 0.456 146 K N 0.999 121.420 120.400 0.035 0.000 2.365 146 K HA -0.038 4.279 4.320 -0.005 0.000 0.197 146 K C 0.513 177.114 176.600 0.002 0.000 1.042 146 K CA 0.065 56.363 56.287 0.019 0.000 0.987 146 K CB 0.139 32.649 32.500 0.017 0.000 0.779 146 K HN 0.309 nan 8.250 nan 0.000 0.484 147 N N 2.044 120.743 118.700 -0.001 0.000 2.406 147 N HA -0.002 4.735 4.740 -0.005 0.000 0.265 147 N C -1.872 173.609 175.510 -0.047 0.000 1.203 147 N CA -1.686 51.354 53.050 -0.016 0.000 0.945 147 N CB 1.104 39.585 38.487 -0.009 0.000 1.165 147 N HN -0.066 nan 8.380 nan 0.000 0.485 148 P HA -0.166 nan 4.420 nan 0.000 0.216 148 P C 0.497 177.722 177.300 -0.126 0.000 1.150 148 P CA 1.191 64.241 63.100 -0.083 0.000 0.843 148 P CB 0.452 32.118 31.700 -0.056 0.000 0.787 149 E N -1.248 118.895 120.200 -0.095 0.000 2.472 149 E HA -0.018 4.328 4.350 -0.005 0.000 0.200 149 E C 1.761 178.261 176.600 -0.167 0.000 1.046 149 E CA 0.643 56.974 56.400 -0.116 0.000 0.871 149 E CB -0.338 29.334 29.700 -0.046 0.000 0.806 149 E HN 0.351 nan 8.360 nan 0.000 0.533 150 M N -0.985 118.524 119.600 -0.151 0.000 2.414 150 M HA 0.032 4.508 4.480 -0.005 0.000 0.251 150 M C 0.695 176.829 176.300 -0.277 0.000 1.116 150 M CA 0.179 55.398 55.300 -0.135 0.000 1.056 150 M CB 0.152 32.730 32.600 -0.036 0.000 1.388 150 M HN -0.036 nan 8.290 nan 0.000 0.487 151 C N 3.587 122.608 119.300 -0.466 0.000 3.305 151 C HA 0.249 4.706 4.460 -0.005 0.000 0.566 151 C C 0.879 175.109 174.990 -1.266 0.000 1.178 151 C CA -0.437 57.932 59.018 -1.081 0.000 1.317 151 C CB -2.175 25.181 27.740 -0.639 0.000 1.634 151 C HN 0.368 nan 8.230 nan 0.000 0.643 152 R N -1.641 118.319 120.500 -0.899 0.000 2.626 152 R HA 0.480 4.817 4.340 -0.005 0.000 0.274 152 R C 0.009 176.324 176.300 0.024 0.000 1.031 152 R CA -0.811 55.049 56.100 -0.401 0.000 0.898 152 R CB 0.778 30.825 30.300 -0.422 0.000 1.222 152 R HN -0.094 nan 8.270 nan 0.000 0.455 153 V N 1.524 121.533 119.914 0.157 0.000 2.469 153 V HA -0.091 4.025 4.120 -0.005 0.000 0.251 153 V C 0.887 177.073 176.094 0.154 0.000 1.064 153 V CA 1.301 63.708 62.300 0.178 0.000 1.066 153 V CB -0.589 31.273 31.823 0.064 0.000 0.667 153 V HN 0.539 nan 8.190 nan 0.000 0.461 154 L N 0.954 122.267 121.223 0.150 0.000 2.438 154 L HA 0.599 4.936 4.340 -0.005 0.000 0.270 154 L C -1.130 175.904 176.870 0.275 0.000 0.972 154 L CA -0.490 54.500 54.840 0.250 0.000 0.831 154 L CB 1.955 44.214 42.059 0.332 0.000 1.273 154 L HN 0.164 nan 8.230 nan 0.000 0.405 155 L N 0.496 121.885 121.223 0.277 0.000 2.371 155 L HA 0.851 5.188 4.340 -0.005 0.000 0.262 155 L C 0.108 177.207 176.870 0.382 0.000 1.006 155 L CA -0.632 54.410 54.840 0.336 0.000 0.818 155 L CB 1.985 44.110 42.059 0.110 0.000 1.354 155 L HN 0.506 nan 8.230 nan 0.000 0.415 156 T N -3.916 110.893 114.554 0.426 0.000 2.912 156 T HA 0.260 4.607 4.350 -0.005 0.000 0.280 156 T C 0.746 175.667 174.700 0.369 0.000 0.989 156 T CA 0.158 62.451 62.100 0.320 0.000 0.995 156 T CB 1.162 69.983 68.868 -0.079 0.000 1.077 156 T HN 0.870 nan 8.240 nan 0.000 0.531 157 H N 0.165 119.437 119.070 0.336 0.000 2.389 157 H HA 0.017 4.570 4.556 -0.006 0.000 0.299 157 H C 1.769 177.131 175.328 0.056 0.000 1.081 157 H CA 2.012 58.194 56.048 0.223 0.000 1.345 157 H CB -0.119 29.534 29.762 -0.181 0.000 1.393 157 H HN 0.807 nan 8.280 nan 0.000 0.520 158 E N -0.574 119.450 120.200 -0.293 0.000 2.268 158 E HA -0.074 4.273 4.350 -0.005 0.000 0.195 158 E C 1.633 178.079 176.600 -0.257 0.000 0.995 158 E CA 0.751 56.924 56.400 -0.377 0.000 0.836 158 E CB 0.066 29.619 29.700 -0.245 0.000 0.763 158 E HN 0.465 nan 8.360 nan 0.000 0.491 159 I N 0.271 120.755 120.570 -0.145 0.000 3.059 159 I HA -0.119 4.048 4.170 -0.005 0.000 0.270 159 I C 1.648 177.745 176.117 -0.032 0.000 1.238 159 I CA 0.794 62.081 61.300 -0.022 0.000 1.478 159 I CB 0.255 38.347 38.000 0.153 0.000 1.097 159 I HN 0.068 nan 8.210 nan 0.000 0.455 160 M N -0.898 118.659 119.600 -0.072 0.000 2.429 160 M HA 0.116 4.592 4.480 -0.005 0.000 0.265 160 M C 1.140 177.389 176.300 -0.085 0.000 1.120 160 M CA 0.285 55.561 55.300 -0.039 0.000 1.173 160 M CB -1.126 31.497 32.600 0.039 0.000 1.343 160 M HN 0.244 nan 8.290 nan 0.000 0.464 161 C N 2.655 121.809 119.300 -0.243 0.000 2.648 161 C HA 0.145 4.601 4.460 -0.005 0.000 0.419 161 C C 2.131 177.056 174.990 -0.108 0.000 1.352 161 C CA 0.359 59.255 59.018 -0.203 0.000 1.816 161 C CB -0.010 27.424 27.740 -0.509 0.000 2.598 161 C HN 0.679 nan 8.230 nan 0.000 0.598 162 S N 4.819 120.496 115.700 -0.039 0.000 2.436 162 S HA -0.056 4.410 4.470 -0.005 0.000 0.228 162 S C 1.863 176.450 174.600 -0.023 0.000 1.014 162 S CA 0.554 58.739 58.200 -0.025 0.000 0.950 162 S CB -0.265 62.931 63.200 -0.007 0.000 0.784 162 S HN 0.908 nan 8.310 nan 0.000 0.504 163 R N 0.488 120.979 120.500 -0.016 0.000 2.061 163 R HA 0.024 4.360 4.340 -0.005 0.000 0.230 163 R C 2.532 178.818 176.300 -0.024 0.000 1.140 163 R CA 1.785 57.879 56.100 -0.010 0.000 0.940 163 R CB -0.974 29.331 30.300 0.007 0.000 0.839 163 R HN 0.453 nan 8.270 nan 0.000 0.429 164 C N -0.186 119.088 119.300 -0.043 0.000 2.413 164 C HA -0.155 4.302 4.460 -0.005 0.000 0.277 164 C C 2.887 177.841 174.990 -0.059 0.000 1.265 164 C CA 0.158 59.138 59.018 -0.063 0.000 1.752 164 C CB -0.944 26.719 27.740 -0.129 0.000 1.998 164 C HN 0.648 nan 8.230 nan 0.000 0.489 165 C N 0.542 119.805 119.300 -0.061 0.000 2.429 165 C HA -0.120 4.337 4.460 -0.005 0.000 0.277 165 C C 2.007 176.984 174.990 -0.022 0.000 1.262 165 C CA 1.311 60.307 59.018 -0.037 0.000 1.733 165 C CB -1.268 26.453 27.740 -0.032 0.000 2.010 165 C HN 0.579 nan 8.230 nan 0.000 0.483 166 D N 0.548 120.936 120.400 -0.021 0.000 2.349 166 D HA 0.005 4.642 4.640 -0.005 0.000 0.224 166 D C 0.865 177.156 176.300 -0.014 0.000 1.029 166 D CA 0.434 54.425 54.000 -0.014 0.000 0.879 166 D CB -0.169 40.624 40.800 -0.012 0.000 0.906 166 D HN 0.363 nan 8.370 nan 0.000 0.528 167 K N 0.067 120.456 120.400 -0.018 0.000 3.069 167 K HA -0.205 4.112 4.320 -0.005 0.000 0.267 167 K C -0.213 176.377 176.600 -0.017 0.000 1.082 167 K CA 0.651 56.928 56.287 -0.018 0.000 0.782 167 K CB -1.854 30.638 32.500 -0.013 0.000 1.230 167 K HN 0.349 nan 8.250 nan 0.000 0.488 168 K N 0.756 121.147 120.400 -0.016 0.000 2.098 168 K HA 0.311 4.627 4.320 -0.005 0.000 0.261 168 K C 0.512 177.102 176.600 -0.016 0.000 0.987 168 K CA -0.601 55.677 56.287 -0.015 0.000 0.916 168 K CB 1.082 33.575 32.500 -0.012 0.000 1.039 168 K HN -0.051 nan 8.250 nan 0.000 0.455 169 S N 0.680 116.369 115.700 -0.019 0.000 2.558 169 S HA -0.037 4.429 4.470 -0.005 0.000 0.291 169 S C -0.194 174.392 174.600 -0.022 0.000 1.306 169 S CA -0.243 57.942 58.200 -0.024 0.000 1.056 169 S CB 0.010 63.194 63.200 -0.027 0.000 0.836 169 S HN 0.640 nan 8.310 nan 0.000 0.504 170 C N 3.301 122.583 119.300 -0.029 0.000 2.701 170 C HA 0.641 5.098 4.460 -0.005 0.000 0.336 170 C C 1.517 176.468 174.990 -0.065 0.000 1.123 170 C CA -0.279 58.724 59.018 -0.025 0.000 1.326 170 C CB 0.475 28.228 27.740 0.022 0.000 1.833 170 C HN 0.973 nan 8.230 nan 0.000 0.473 171 G N 3.348 112.101 108.800 -0.078 0.000 2.440 171 G HA2 -0.203 3.753 3.960 -0.005 0.000 0.218 171 G HA3 -0.203 3.753 3.960 -0.005 0.000 0.218 171 G C 1.094 175.873 174.900 -0.200 0.000 1.154 171 G CA 1.350 46.378 45.100 -0.120 0.000 0.767 171 G HN 0.855 nan 8.290 nan 0.000 0.552 172 N N -0.509 118.040 118.700 -0.252 0.000 2.459 172 N HA 0.026 4.763 4.740 -0.005 0.000 0.181 172 N C 2.015 177.165 175.510 -0.601 0.000 1.046 172 N CA 0.365 53.097 53.050 -0.530 0.000 0.904 172 N CB -0.042 37.950 38.487 -0.825 0.000 0.964 172 N HN 0.283 nan 8.380 nan 0.000 0.444 173 R N 0.517 120.847 120.500 -0.283 0.000 2.127 173 R HA 0.077 4.414 4.340 -0.005 0.000 0.217 173 R C 1.012 177.160 176.300 -0.254 0.000 1.074 173 R CA 0.714 56.697 56.100 -0.195 0.000 0.991 173 R CB 0.129 30.399 30.300 -0.051 0.000 0.895 173 R HN 0.205 nan 8.270 nan 0.000 0.450 174 N N 1.148 119.711 118.700 -0.228 0.000 2.094 174 N HA -0.203 4.533 4.740 -0.005 0.000 0.191 174 N C 1.328 176.634 175.510 -0.339 0.000 1.023 174 N CA 1.746 54.658 53.050 -0.230 0.000 0.857 174 N CB -0.232 38.151 38.487 -0.174 0.000 1.013 174 N HN 0.362 nan 8.380 nan 0.000 0.426 175 E N -0.783 119.167 120.200 -0.417 0.000 2.060 175 E HA 0.018 4.365 4.350 -0.005 0.000 0.189 175 E C 0.479 176.497 176.600 -0.969 0.000 0.974 175 E CA 1.184 57.258 56.400 -0.544 0.000 0.808 175 E CB 0.119 29.569 29.700 -0.417 0.000 0.768 175 E HN 0.428 nan 8.360 nan 0.000 0.453 176 T N -0.189 113.826 114.554 -0.898 0.000 3.466 176 T HA 0.332 4.679 4.350 -0.005 0.000 0.297 176 T C -2.842 171.543 174.700 -0.526 0.000 1.640 176 T CA -2.103 59.395 62.100 -1.004 0.000 1.631 176 T CB 0.844 69.188 68.868 -0.872 0.000 0.928 176 T HN -0.177 nan 8.240 nan 0.000 0.688 177 P HA 0.279 nan 4.420 nan 0.000 0.275 177 P C 0.782 178.092 177.300 0.016 0.000 1.228 177 P CA -0.215 62.797 63.100 -0.147 0.000 0.786 177 P CB 1.389 33.009 31.700 -0.134 0.000 0.927 178 S N 0.288 115.985 115.700 -0.005 0.000 2.368 178 S HA -0.069 4.398 4.470 -0.005 0.000 0.224 178 S C 0.423 175.140 174.600 0.195 0.000 1.029 178 S CA 1.113 59.316 58.200 0.006 0.000 0.988 178 S CB -0.588 62.400 63.200 -0.354 0.000 0.838 178 S HN 0.585 nan 8.310 nan 0.000 0.462 179 D N 2.890 123.365 120.400 0.125 0.000 2.371 179 D HA 0.263 4.900 4.640 -0.005 0.000 0.256 179 D C -2.462 173.844 176.300 0.011 0.000 1.193 179 D CA -1.516 52.564 54.000 0.133 0.000 0.881 179 D CB 0.394 41.227 40.800 0.054 0.000 1.143 179 D HN 0.131 nan 8.370 nan 0.000 0.473 180 P HA -0.013 nan 4.420 nan 0.000 0.268 180 P C -0.393 176.705 177.300 -0.337 0.000 1.208 180 P CA -0.271 62.517 63.100 -0.518 0.000 0.777 180 P CB 0.633 31.615 31.700 -1.196 0.000 0.875 181 V N 4.839 124.575 119.914 -0.297 0.000 2.364 181 V HA 0.200 4.316 4.120 -0.005 0.000 0.272 181 V C 0.625 176.609 176.094 -0.183 0.000 1.036 181 V CA -0.392 61.814 62.300 -0.157 0.000 0.880 181 V CB 0.461 32.273 31.823 -0.018 0.000 0.991 181 V HN 0.405 nan 8.190 nan 0.000 0.460 182 I N 6.642 127.118 120.570 -0.155 0.000 2.483 182 I HA 0.177 4.343 4.170 -0.005 0.000 0.291 182 I C -0.057 176.026 176.117 -0.058 0.000 1.112 182 I CA 0.481 61.702 61.300 -0.131 0.000 1.350 182 I CB 0.276 38.189 38.000 -0.145 0.000 1.419 182 I HN 0.454 nan 8.210 nan 0.000 0.523 183 I N 6.373 126.946 120.570 0.004 0.000 2.321 183 I HA 0.148 4.315 4.170 -0.005 0.000 0.291 183 I C 0.111 176.332 176.117 0.174 0.000 0.998 183 I CA -0.214 61.124 61.300 0.063 0.000 1.227 183 I CB 0.818 38.845 38.000 0.045 0.000 1.368 183 I HN 0.584 nan 8.210 nan 0.000 0.466 184 D N 6.036 126.511 120.400 0.125 0.000 2.697 184 D HA -0.222 4.415 4.640 -0.005 0.000 0.235 184 D C 0.791 177.209 176.300 0.197 0.000 1.167 184 D CA 0.648 54.759 54.000 0.185 0.000 0.656 184 D CB -0.402 40.556 40.800 0.262 0.000 1.025 184 D HN 0.714 nan 8.370 nan 0.000 0.419 185 R N -2.750 117.748 120.500 -0.005 0.000 3.793 185 R HA -0.337 3.999 4.340 -0.005 0.000 0.318 185 R C 1.046 177.040 176.300 -0.510 0.000 0.729 185 R CA 2.192 58.127 56.100 -0.275 0.000 1.731 185 R CB -1.793 28.297 30.300 -0.351 0.000 1.879 185 R HN 0.439 nan 8.270 nan 0.000 0.498 186 F N -0.686 119.163 119.950 -0.169 0.000 2.724 186 F HA 0.369 4.893 4.527 -0.006 0.000 0.306 186 F C 0.472 175.892 175.800 -0.633 0.000 1.100 186 F CA -0.193 57.532 58.000 -0.459 0.000 1.255 186 F CB 0.636 39.259 39.000 -0.629 0.000 1.072 186 F HN -0.174 nan 8.300 nan 0.000 0.589 187 F N 1.119 121.072 119.950 0.006 0.000 2.444 187 F HA 0.497 5.021 4.527 -0.006 0.000 0.342 187 F C -0.283 175.440 175.800 -0.128 0.000 1.121 187 F CA -0.961 57.018 58.000 -0.034 0.000 0.997 187 F CB 1.222 40.226 39.000 0.006 0.000 1.130 187 F HN -0.377 nan 8.300 nan 0.000 0.454 188 L N 4.054 125.272 121.223 -0.008 0.000 2.287 188 L HA 0.441 4.778 4.340 -0.005 0.000 0.287 188 L C -0.239 176.478 176.870 -0.255 0.000 1.022 188 L CA -0.654 54.039 54.840 -0.245 0.000 0.814 188 L CB 1.665 43.511 42.059 -0.355 0.000 1.217 188 L HN 0.580 nan 8.230 nan 0.000 0.420 189 K N 3.260 123.419 120.400 -0.401 0.000 2.159 189 K HA 0.550 4.866 4.320 -0.005 0.000 0.266 189 K C -1.487 174.680 176.600 -0.722 0.000 0.975 189 K CA -0.475 55.564 56.287 -0.414 0.000 0.865 189 K CB 1.072 33.383 32.500 -0.314 0.000 1.087 189 K HN 0.218 nan 8.250 nan 0.000 0.446 190 F N 3.776 123.240 119.950 -0.810 0.000 2.507 190 F HA 0.428 4.952 4.527 -0.005 0.000 0.325 190 F C -0.617 174.753 175.800 -0.717 0.000 1.116 190 F CA -0.636 56.906 58.000 -0.763 0.000 0.930 190 F CB 1.064 39.362 39.000 -1.170 0.000 1.146 190 F HN 0.337 nan 8.300 nan 0.000 0.447 191 F N 4.235 124.170 119.950 -0.026 0.000 2.436 191 F HA 0.706 5.230 4.527 -0.005 0.000 0.340 191 F C -0.286 175.604 175.800 0.150 0.000 1.113 191 F CA -0.622 57.397 58.000 0.033 0.000 1.022 191 F CB 1.305 40.299 39.000 -0.012 0.000 1.128 191 F HN 0.194 nan 8.300 nan 0.000 0.466 192 L N 2.704 124.084 121.223 0.263 0.000 2.540 192 L HA 0.529 4.866 4.340 -0.005 0.000 0.256 192 L C -1.209 175.729 176.870 0.113 0.000 1.001 192 L CA -0.980 53.949 54.840 0.150 0.000 0.843 192 L CB 3.092 45.030 42.059 -0.201 0.000 1.436 192 L HN 0.523 nan 8.230 nan 0.000 0.410 193 K N 0.737 121.196 120.400 0.098 0.000 2.464 193 K HA 0.493 4.810 4.320 -0.005 0.000 0.253 193 K C -1.746 174.974 176.600 0.201 0.000 0.933 193 K CA -0.428 55.810 56.287 -0.082 0.000 0.801 193 K CB 2.372 34.391 32.500 -0.802 0.000 1.271 193 K HN 0.630 nan 8.250 nan 0.000 0.430 194 C N 3.042 122.473 119.300 0.217 0.000 2.382 194 C HA 0.540 4.997 4.460 -0.005 0.000 0.327 194 C C 0.052 175.097 174.990 0.091 0.000 1.250 194 C CA -0.455 58.678 59.018 0.191 0.000 1.707 194 C CB 0.405 28.241 27.740 0.160 0.000 2.272 194 C HN 1.012 nan 8.230 nan 0.000 0.506 195 N N 2.051 120.828 118.700 0.127 0.000 2.299 195 N HA 0.229 4.965 4.740 -0.005 0.000 0.246 195 N C -0.803 174.782 175.510 0.125 0.000 1.254 195 N CA 0.099 53.222 53.050 0.122 0.000 0.879 195 N CB 0.307 38.893 38.487 0.165 0.000 1.214 195 N HN 0.833 nan 8.380 nan 0.000 0.510 196 Q N 0.561 120.440 119.800 0.130 0.000 2.310 196 Q HA 0.428 4.764 4.340 -0.005 0.000 0.270 196 Q C -1.481 174.631 176.000 0.187 0.000 1.025 196 Q CA -0.582 55.274 55.803 0.088 0.000 0.772 196 Q CB 0.529 29.323 28.738 0.093 0.000 1.253 196 Q HN 0.087 nan 8.270 nan 0.000 0.450 197 N N 2.420 121.131 118.700 0.018 0.000 2.530 197 N HA 0.120 4.856 4.740 -0.005 0.000 0.273 197 N C 0.387 175.831 175.510 -0.111 0.000 1.173 197 N CA -0.235 52.753 53.050 -0.104 0.000 0.967 197 N CB 0.702 39.114 38.487 -0.126 0.000 1.109 197 N HN 0.705 nan 8.380 nan 0.000 0.453 198 C N 0.610 119.641 119.300 -0.449 0.000 2.413 198 C HA -0.074 4.383 4.460 -0.005 0.000 0.276 198 C C 1.147 176.087 174.990 -0.083 0.000 1.248 198 C CA 0.350 59.102 59.018 -0.444 0.000 1.742 198 C CB -1.028 26.439 27.740 -0.455 0.000 2.017 198 C HN 0.565 nan 8.230 nan 0.000 0.481 199 L N 0.947 122.146 121.223 -0.042 0.000 2.375 199 L HA 0.189 4.526 4.340 -0.005 0.000 0.271 199 L C 1.130 177.990 176.870 -0.016 0.000 1.107 199 L CA 0.148 54.987 54.840 -0.001 0.000 0.806 199 L CB 0.714 42.794 42.059 0.036 0.000 1.146 199 L HN 0.174 nan 8.230 nan 0.000 0.447 200 K N 0.772 121.166 120.400 -0.011 0.000 2.360 200 K HA 0.240 4.557 4.320 -0.005 0.000 0.196 200 K C -0.221 176.367 176.600 -0.021 0.000 1.049 200 K CA -0.071 56.204 56.287 -0.019 0.000 1.049 200 K CB 0.504 32.996 32.500 -0.013 0.000 0.881 200 K HN 0.475 nan 8.250 nan 0.000 0.542 201 N N 0.267 118.958 118.700 -0.014 0.000 2.469 201 N HA 0.389 5.125 4.740 -0.005 0.000 0.286 201 N C -1.060 174.445 175.510 -0.008 0.000 1.275 201 N CA -0.570 52.472 53.050 -0.012 0.000 0.790 201 N CB 1.413 39.894 38.487 -0.010 0.000 1.446 201 N HN 0.025 nan 8.380 nan 0.000 0.501 202 A N -0.404 122.412 122.820 -0.007 0.000 2.327 202 A HA 0.722 5.039 4.320 -0.005 0.000 0.255 202 A C 0.769 178.352 177.584 -0.001 0.000 1.099 202 A CA 0.668 52.704 52.037 -0.002 0.000 0.801 202 A CB -0.584 18.415 19.000 -0.002 0.000 1.062 202 A HN 0.999 nan 8.150 nan 0.000 0.496 203 G N -0.031 108.771 108.800 0.002 0.000 2.525 203 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.685 203 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.685 203 G C -0.409 174.493 174.900 0.002 0.000 1.290 203 G CA -0.226 44.875 45.100 0.001 0.000 0.915 203 G HN 1.152 nan 8.290 nan 0.000 0.548 204 N N 1.848 120.546 118.700 -0.003 0.000 2.452 204 N HA 0.319 5.056 4.740 -0.005 0.000 0.266 204 N C -1.454 174.046 175.510 -0.015 0.000 1.175 204 N CA -0.653 52.392 53.050 -0.007 0.000 0.945 204 N CB 0.450 38.931 38.487 -0.011 0.000 1.063 204 N HN 0.533 nan 8.380 nan 0.000 0.472 205 P HA 0.094 nan 4.420 nan 0.000 0.268 205 P C 0.210 177.475 177.300 -0.057 0.000 1.204 205 P CA -0.019 63.059 63.100 -0.037 0.000 0.768 205 P CB 1.469 33.139 31.700 -0.050 0.000 0.842 206 R N 1.257 121.725 120.500 -0.053 0.000 2.276 206 R HA 0.023 4.360 4.340 -0.005 0.000 0.195 206 R C 0.072 176.332 176.300 -0.066 0.000 0.908 206 R CA -0.092 55.974 56.100 -0.055 0.000 1.083 206 R CB 0.110 30.387 30.300 -0.038 0.000 1.182 206 R HN 0.492 nan 8.270 nan 0.000 0.608 207 D N 0.880 121.243 120.400 -0.061 0.000 2.424 207 D HA -0.054 4.583 4.640 -0.005 0.000 0.244 207 D C 0.302 176.536 176.300 -0.109 0.000 1.134 207 D CA 0.352 54.313 54.000 -0.065 0.000 0.881 207 D CB 0.879 41.654 40.800 -0.042 0.000 1.191 207 D HN 0.018 nan 8.370 nan 0.000 0.445 208 M N 3.218 122.750 119.600 -0.113 0.000 2.771 208 M HA 0.126 4.602 4.480 -0.005 0.000 0.341 208 M C 0.283 176.490 176.300 -0.155 0.000 1.226 208 M CA -0.356 54.841 55.300 -0.170 0.000 0.955 208 M CB -0.739 31.769 32.600 -0.152 0.000 1.318 208 M HN 0.397 nan 8.290 nan 0.000 0.514 209 R N 1.349 121.783 120.500 -0.109 0.000 2.537 209 R HA 0.258 4.595 4.340 -0.005 0.000 0.280 209 R C -0.556 175.688 176.300 -0.093 0.000 1.058 209 R CA 0.536 56.604 56.100 -0.053 0.000 1.057 209 R CB 0.726 31.028 30.300 0.002 0.000 0.973 209 R HN 0.295 nan 8.270 nan 0.000 0.438 210 R N 2.688 123.175 120.500 -0.022 0.000 2.698 210 R HA 0.346 4.683 4.340 -0.005 0.000 0.275 210 R C -1.153 175.264 176.300 0.194 0.000 1.001 210 R CA -0.763 55.321 56.100 -0.028 0.000 0.896 210 R CB 1.309 31.573 30.300 -0.061 0.000 1.218 210 R HN 0.321 nan 8.270 nan 0.000 0.462 211 F N 1.221 121.161 119.950 -0.018 0.000 2.370 211 F HA 0.420 4.944 4.527 -0.006 0.000 0.324 211 F C 0.413 176.171 175.800 -0.069 0.000 1.116 211 F CA -0.642 57.332 58.000 -0.043 0.000 1.123 211 F CB 1.045 40.009 39.000 -0.060 0.000 1.238 211 F HN 0.236 nan 8.300 nan 0.000 0.536 212 Q N 0.556 120.428 119.800 0.119 0.000 2.315 212 Q HA 0.430 4.767 4.340 -0.005 0.000 0.273 212 Q C -1.483 174.491 176.000 -0.043 0.000 1.053 212 Q CA -0.888 54.908 55.803 -0.012 0.000 0.817 212 Q CB 3.230 31.951 28.738 -0.028 0.000 1.326 212 Q HN 0.309 nan 8.270 nan 0.000 0.423 213 V N 2.860 122.704 119.914 -0.115 0.000 2.427 213 V HA 0.181 4.298 4.120 -0.005 0.000 0.268 213 V C -0.052 176.038 176.094 -0.007 0.000 1.046 213 V CA -0.299 61.952 62.300 -0.082 0.000 0.970 213 V CB 0.901 32.598 31.823 -0.210 0.000 1.001 213 V HN 0.473 nan 8.190 nan 0.000 0.476 214 V N 6.286 126.216 119.914 0.026 0.000 2.427 214 V HA 0.511 4.628 4.120 -0.005 0.000 0.286 214 V C -0.024 176.083 176.094 0.022 0.000 1.034 214 V CA -0.555 61.770 62.300 0.043 0.000 0.893 214 V CB 1.855 33.685 31.823 0.011 0.000 0.982 214 V HN 0.730 nan 8.190 nan 0.000 0.452 215 V N 1.990 121.906 119.914 0.003 0.000 2.513 215 V HA 0.969 5.085 4.120 -0.005 0.000 0.299 215 V C -0.213 175.743 176.094 -0.230 0.000 1.035 215 V CA -0.332 61.867 62.300 -0.169 0.000 0.889 215 V CB 1.488 33.244 31.823 -0.112 0.000 0.988 215 V HN 0.865 nan 8.190 nan 0.000 0.440 216 S N 1.765 117.210 115.700 -0.425 0.000 2.570 216 S HA 0.578 5.045 4.470 -0.005 0.000 0.270 216 S C 0.632 175.032 174.600 -0.333 0.000 1.149 216 S CA 0.196 58.250 58.200 -0.242 0.000 0.837 216 S CB 2.134 65.282 63.200 -0.086 0.000 1.124 216 S HN 1.346 nan 8.310 nan 0.000 0.465 217 T N -0.484 113.982 114.554 -0.145 0.000 3.081 217 T HA 0.251 4.597 4.350 -0.005 0.000 0.250 217 T C 0.870 175.601 174.700 0.051 0.000 1.100 217 T CA 0.781 62.840 62.100 -0.068 0.000 1.038 217 T CB -0.544 68.303 68.868 -0.035 0.000 0.962 217 T HN 0.856 nan 8.240 nan 0.000 0.516 218 T N -1.752 112.805 114.554 0.005 0.000 2.942 218 T HA 0.594 4.940 4.350 -0.005 0.000 0.289 218 T C 1.064 175.590 174.700 -0.290 0.000 1.044 218 T CA -0.462 61.608 62.100 -0.051 0.000 1.023 218 T CB 1.791 70.572 68.868 -0.145 0.000 1.123 218 T HN -0.160 nan 8.240 nan 0.000 0.512 219 V N 1.015 120.520 119.914 -0.682 0.000 2.626 219 V HA -0.006 4.111 4.120 -0.005 0.000 0.252 219 V C 0.743 176.623 176.094 -0.356 0.000 1.067 219 V CA 1.281 63.059 62.300 -0.871 0.000 1.081 219 V CB -1.306 30.061 31.823 -0.759 0.000 0.686 219 V HN 0.890 nan 8.190 nan 0.000 0.468 220 N N -0.691 117.888 118.700 -0.202 0.000 2.441 220 N HA 0.088 4.825 4.740 -0.005 0.000 0.251 220 N C 0.461 175.935 175.510 -0.060 0.000 1.242 220 N CA 0.586 53.580 53.050 -0.092 0.000 0.898 220 N CB 1.485 39.958 38.487 -0.024 0.000 1.100 220 N HN 0.057 nan 8.380 nan 0.000 0.443 221 V N 0.758 120.648 119.914 -0.040 0.000 3.523 221 V HA -0.037 4.080 4.120 -0.005 0.000 0.255 221 V C 0.940 177.030 176.094 -0.007 0.000 1.226 221 V CA 0.371 62.658 62.300 -0.022 0.000 1.092 221 V CB -0.191 31.615 31.823 -0.029 0.000 0.817 221 V HN 0.613 nan 8.190 nan 0.000 0.458 222 D N 1.725 122.120 120.400 -0.009 0.000 2.204 222 D HA -0.128 4.508 4.640 -0.005 0.000 0.189 222 D C 1.077 177.374 176.300 -0.006 0.000 1.006 222 D CA 2.124 56.120 54.000 -0.006 0.000 0.855 222 D CB -0.081 40.715 40.800 -0.006 0.000 0.946 222 D HN 0.546 nan 8.370 nan 0.000 0.448 223 G N -3.595 105.207 108.800 0.003 0.000 2.975 223 G HA2 0.411 4.367 3.960 -0.005 0.000 0.291 223 G HA3 0.411 4.367 3.960 -0.005 0.000 0.291 223 G C -0.763 174.172 174.900 0.057 0.000 1.334 223 G CA -0.332 44.759 45.100 -0.015 0.000 0.843 223 G HN 0.213 nan 8.290 nan 0.000 0.548 224 H N -2.403 116.667 119.070 -0.001 0.000 2.999 224 H HA -0.152 4.401 4.556 -0.005 0.000 0.262 224 H C 0.049 175.377 175.328 -0.000 0.000 1.240 224 H CA 0.673 56.722 56.048 0.003 0.000 1.115 224 H CB -1.703 28.057 29.762 -0.003 0.000 1.274 224 H HN 0.310 nan 8.280 nan 0.000 0.358 225 V N 1.950 121.924 119.914 0.100 0.000 2.498 225 V HA 0.062 4.178 4.120 -0.005 0.000 0.279 225 V C 1.954 178.095 176.094 0.079 0.000 1.048 225 V CA 0.084 62.424 62.300 0.067 0.000 0.967 225 V CB 1.600 33.452 31.823 0.048 0.000 0.988 225 V HN 0.230 nan 8.190 nan 0.000 0.473 226 L N 3.844 125.105 121.223 0.064 0.000 2.127 226 L HA 0.385 4.722 4.340 -0.005 0.000 0.203 226 L C 0.880 177.827 176.870 0.129 0.000 1.080 226 L CA 1.212 56.113 54.840 0.101 0.000 0.768 226 L CB 0.028 42.146 42.059 0.097 0.000 0.924 226 L HN 0.789 nan 8.230 nan 0.000 0.444 227 A N -1.119 121.777 122.820 0.126 0.000 2.608 227 A HA 0.648 4.965 4.320 -0.005 0.000 0.292 227 A C -1.586 176.153 177.584 0.258 0.000 1.066 227 A CA -0.428 51.735 52.037 0.210 0.000 0.676 227 A CB 1.560 20.705 19.000 0.242 0.000 1.277 227 A HN -0.216 nan 8.150 nan 0.000 0.413 228 V N 1.580 121.656 119.914 0.270 0.000 2.686 228 V HA 0.637 4.754 4.120 -0.005 0.000 0.306 228 V C 0.624 176.694 176.094 -0.040 0.000 1.065 228 V CA -0.071 62.311 62.300 0.137 0.000 0.894 228 V CB 1.732 33.586 31.823 0.051 0.000 1.004 228 V HN 1.411 nan 8.190 nan 0.000 0.424 229 S N 2.768 118.219 115.700 -0.416 0.000 2.641 229 S HA 0.376 4.843 4.470 -0.005 0.000 0.261 229 S C -0.131 174.242 174.600 -0.379 0.000 1.257 229 S CA -0.606 57.078 58.200 -0.861 0.000 0.983 229 S CB 0.730 63.166 63.200 -1.274 0.000 0.990 229 S HN 0.661 nan 8.310 nan 0.000 0.572 230 D N 1.166 121.360 120.400 -0.343 0.000 2.371 230 D HA 0.263 4.899 4.640 -0.005 0.000 0.242 230 D C 0.071 176.286 176.300 -0.142 0.000 1.218 230 D CA -0.020 53.874 54.000 -0.177 0.000 0.945 230 D CB -0.008 40.709 40.800 -0.138 0.000 1.137 230 D HN 0.522 nan 8.370 nan 0.000 0.464 231 N N 0.418 119.072 118.700 -0.078 0.000 2.374 231 N HA 0.099 4.836 4.740 -0.005 0.000 0.241 231 N C -0.217 175.275 175.510 -0.030 0.000 1.262 231 N CA 0.421 53.449 53.050 -0.037 0.000 0.880 231 N CB 0.293 38.769 38.487 -0.018 0.000 1.105 231 N HN 0.374 nan 8.380 nan 0.000 0.438 232 M N 2.405 122.002 119.600 -0.005 0.000 2.182 232 M HA 0.270 4.747 4.480 -0.005 0.000 0.266 232 M C -1.667 174.628 176.300 -0.008 0.000 0.989 232 M CA -0.562 54.726 55.300 -0.021 0.000 1.003 232 M CB 0.966 33.512 32.600 -0.090 0.000 1.812 232 M HN 0.494 nan 8.290 nan 0.000 0.472 233 F N 6.387 126.244 119.950 -0.156 0.000 2.434 233 F HA 0.475 5.001 4.527 -0.002 0.000 0.358 233 F C -0.921 174.718 175.800 -0.267 0.000 1.136 233 F CA -0.755 57.103 58.000 -0.237 0.000 1.157 233 F CB 0.606 39.513 39.000 -0.155 0.000 1.167 233 F HN 0.278 nan 8.300 nan 0.000 0.539 234 V N 6.837 126.391 119.914 -0.601 0.000 2.364 234 V HA 0.260 4.377 4.120 -0.005 0.000 0.272 234 V C -0.260 175.350 176.094 -0.805 0.000 1.036 234 V CA -0.360 61.538 62.300 -0.671 0.000 0.880 234 V CB 0.559 32.102 31.823 -0.467 0.000 0.991 234 V HN 0.884 nan 8.190 nan 0.000 0.460 235 H N 2.702 121.288 119.070 -0.807 0.000 3.043 235 H HA 0.638 5.191 4.556 -0.005 0.000 0.302 235 H C -0.247 174.860 175.328 -0.368 0.000 1.506 235 H CA -1.086 54.543 56.048 -0.699 0.000 1.282 235 H CB 1.362 30.518 29.762 -1.010 0.000 1.914 235 H HN 0.280 nan 8.280 nan 0.000 0.625 236 N N -0.469 118.195 118.700 -0.060 0.000 2.475 236 N HA 0.093 4.830 4.740 -0.005 0.000 0.272 236 N C -1.351 174.225 175.510 0.109 0.000 1.482 236 N CA -0.281 52.748 53.050 -0.034 0.000 0.863 236 N CB 0.055 38.511 38.487 -0.053 0.000 1.400 236 N HN 0.649 nan 8.380 nan 0.000 0.489 237 N N -0.166 118.748 118.700 0.356 0.000 2.469 237 N HA 0.141 4.878 4.740 -0.005 0.000 0.253 237 N C 0.953 176.574 175.510 0.186 0.000 0.970 237 N CA -0.240 52.907 53.050 0.160 0.000 0.940 237 N CB 1.118 39.609 38.487 0.006 0.000 1.128 237 N HN 0.073 nan 8.380 nan 0.000 0.503 238 S N 2.941 118.715 115.700 0.122 0.000 2.507 238 S HA -0.064 4.403 4.470 -0.005 0.000 0.235 238 S C 0.901 175.566 174.600 0.110 0.000 0.988 238 S CA 0.872 59.142 58.200 0.116 0.000 0.944 238 S CB -0.091 63.154 63.200 0.075 0.000 0.762 238 S HN 0.618 nan 8.310 nan 0.000 0.526 239 K N -0.041 120.414 120.400 0.091 0.000 2.355 239 K HA 0.220 4.537 4.320 -0.005 0.000 0.198 239 K C 0.224 176.862 176.600 0.063 0.000 1.039 239 K CA -0.175 56.151 56.287 0.066 0.000 1.075 239 K CB 0.063 32.588 32.500 0.042 0.000 0.870 239 K HN 0.511 nan 8.250 nan 0.000 0.540 240 H N 0.900 119.941 119.070 -0.047 0.000 3.070 240 H HA 0.079 4.631 4.556 -0.006 0.000 0.313 240 H C 0.319 175.650 175.328 0.005 0.000 0.997 240 H CA 0.099 56.092 56.048 -0.091 0.000 1.438 240 H CB 0.481 30.011 29.762 -0.387 0.000 1.455 240 H HN 0.209 nan 8.280 nan 0.000 0.575 241 G N 4.543 113.133 108.800 -0.349 0.000 2.389 241 G HA2 0.007 3.964 3.960 -0.005 0.000 0.287 241 G HA3 0.007 3.964 3.960 -0.005 0.000 0.287 241 G C 0.385 175.204 174.900 -0.136 0.000 1.126 241 G CA -0.451 44.538 45.100 -0.185 0.000 1.073 241 G HN 0.893 nan 8.290 nan 0.000 0.429 242 E N 2.153 122.374 120.200 0.035 0.000 2.076 242 E HA -0.154 4.193 4.350 -0.005 0.000 0.190 242 E C 2.347 178.962 176.600 0.025 0.000 0.979 242 E CA 0.894 57.357 56.400 0.106 0.000 0.807 242 E CB 0.061 29.840 29.700 0.132 0.000 0.761 242 E HN 0.712 nan 8.360 nan 0.000 0.454 243 N N 1.880 120.585 118.700 0.008 0.000 2.064 243 N HA -0.246 4.491 4.740 -0.005 0.000 0.200 243 N C 0.988 176.478 175.510 -0.033 0.000 1.028 243 N CA 1.084 54.130 53.050 -0.006 0.000 0.880 243 N CB -1.070 37.413 38.487 -0.007 0.000 1.062 243 N HN 0.130 nan 8.380 nan 0.000 0.454 244 L N 0.051 121.235 121.223 -0.065 0.000 2.503 244 L HA -0.076 4.261 4.340 -0.005 0.000 0.287 244 L C -0.356 176.352 176.870 -0.271 0.000 1.252 244 L CA 0.471 55.249 54.840 -0.104 0.000 0.835 244 L CB -0.078 41.943 42.059 -0.064 0.000 1.099 244 L HN 0.391 nan 8.230 nan 0.000 0.516 245 Y N 3.063 123.099 120.300 -0.441 0.000 2.344 245 Y HA 0.338 4.884 4.550 -0.007 0.000 0.328 245 Y C -0.423 175.225 175.900 -0.420 0.000 1.067 245 Y CA -1.346 56.414 58.100 -0.567 0.000 1.247 245 Y CB 0.488 38.781 38.460 -0.277 0.000 1.113 245 Y HN 0.297 nan 8.280 nan 0.000 0.465 246 F N 0.000 119.972 119.950 0.037 0.000 2.286 246 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 246 F CA 0.000 58.013 58.000 0.022 0.000 1.383 246 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 246 F HN 0.000 nan 8.300 nan 0.000 0.574