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 1t4u_1_H DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKEXXGQ DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAGYKPDEGK RGDAcEGDSG DATA SEQUENCE GPFVMKSPFN NRWYQMGIVS WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ DATA SEQUENCE F 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.155 176.117 0.063 0.000 1.063 37 I CA 0.000 61.341 61.300 0.069 0.000 1.566 37 I CB 0.000 38.026 38.000 0.043 0.000 1.214 38 V N 6.598 126.554 119.914 0.070 0.000 2.370 38 V HA 0.172 nan 4.120 nan 0.000 0.283 38 V C -0.281 175.853 176.094 0.067 0.000 1.023 38 V CA -1.315 61.023 62.300 0.063 0.000 0.857 38 V CB 0.655 32.516 31.823 0.063 0.000 0.985 38 V HN 0.955 9.087 8.190 0.081 0.106 0.443 39 E N 1.546 121.779 120.200 0.055 0.000 2.596 39 E HA -0.359 nan 4.350 nan 0.000 0.272 39 E C -0.981 175.654 176.600 0.059 0.000 1.039 39 E CA 0.571 57.004 56.400 0.054 0.000 0.804 39 E CB -2.087 27.651 29.700 0.063 0.000 1.373 39 E HN 0.752 9.140 8.360 0.047 0.000 0.404 40 G N -4.090 104.739 108.800 0.047 0.000 2.667 40 G HA2 0.412 nan 3.960 nan 0.000 0.310 40 G HA3 0.412 nan 3.960 nan 0.000 0.310 40 G C -1.259 173.654 174.900 0.021 0.000 1.259 40 G CA -0.824 44.298 45.100 0.037 0.000 1.019 40 G HN -0.414 7.870 8.290 0.044 0.032 0.496 41 S N -1.862 113.845 115.700 0.011 0.000 2.739 41 S HA 0.299 nan 4.470 nan 0.000 0.306 41 S C -1.335 173.261 174.600 -0.006 0.000 1.115 41 S CA -1.349 56.855 58.200 0.006 0.000 0.985 41 S CB 2.210 65.415 63.200 0.007 0.000 1.133 41 S HN 0.023 8.338 8.310 0.009 0.000 0.541 42 D N 0.704 121.105 120.400 0.002 0.000 2.423 42 D HA -0.010 nan 4.640 nan 0.000 0.238 42 D C -0.584 175.726 176.300 0.017 0.000 1.142 42 D CA 0.820 54.826 54.000 0.010 0.000 0.884 42 D CB 0.255 41.078 40.800 0.038 0.000 1.199 42 D HN -0.001 8.374 8.370 0.008 0.000 0.438 43 A N 3.819 126.662 122.820 0.038 0.000 2.332 43 A HA 0.081 nan 4.320 nan 0.000 0.258 43 A C -1.063 176.547 177.584 0.044 0.000 1.087 43 A CA -0.555 51.488 52.037 0.011 0.000 0.802 43 A CB 1.523 20.506 19.000 -0.028 0.000 1.042 43 A HN 0.533 8.613 8.150 0.033 0.091 0.489 44 E N -0.747 119.412 120.200 -0.068 0.000 2.349 44 E HA 0.079 nan 4.350 nan 0.000 0.265 44 E C -0.069 176.386 176.600 -0.242 0.000 1.064 44 E CA -1.475 54.850 56.400 -0.124 0.000 0.886 44 E CB 0.938 30.573 29.700 -0.110 0.000 1.036 44 E HN -0.326 7.980 8.360 -0.090 0.000 0.413 45 I N 0.930 121.303 120.570 -0.328 0.000 2.880 45 I HA -0.292 nan 4.170 nan 0.000 0.296 45 I C 1.570 177.581 176.117 -0.178 0.000 1.220 45 I CA 2.048 63.148 61.300 -0.334 0.000 1.435 45 I CB -0.680 37.191 38.000 -0.216 0.000 1.339 45 I HN 0.374 8.419 8.210 -0.275 0.000 0.583 46 G N 6.362 115.092 108.800 -0.117 0.000 2.175 46 G HA2 -0.460 nan 3.960 nan 0.000 0.265 46 G HA3 -0.460 nan 3.960 nan 0.000 0.265 46 G C -0.041 174.670 174.900 -0.315 0.000 0.979 46 G CA 0.872 45.866 45.100 -0.177 0.000 0.663 46 G HN 0.338 8.592 8.290 -0.059 0.000 0.533 47 M N -0.652 118.750 119.600 -0.330 0.000 2.236 47 M HA -0.121 nan 4.480 nan 0.000 0.266 47 M C -0.861 175.034 176.300 -0.676 0.000 1.070 47 M CA 2.447 57.503 55.300 -0.406 0.000 1.137 47 M CB 1.028 33.451 32.600 -0.296 0.000 1.378 47 M HN -0.559 7.534 8.290 -0.278 0.029 0.426 48 S N -2.887 112.377 115.700 -0.726 0.000 2.130 48 S HA 0.511 nan 4.470 nan 0.000 0.165 48 S C -2.088 171.808 174.600 -1.174 0.000 1.677 48 S CA -2.913 54.582 58.200 -1.176 0.000 1.227 48 S CB 0.249 63.021 63.200 -0.713 0.000 1.115 48 S HN -0.128 7.870 8.310 -0.519 0.000 0.452 49 P HA 0.143 nan 4.420 nan 0.000 0.245 49 P C -0.177 176.961 177.300 -0.271 0.000 1.212 49 P CA 0.832 63.606 63.100 -0.544 0.000 0.774 49 P CB -0.006 31.477 31.700 -0.361 0.000 0.999 50 W N -4.028 117.266 121.300 -0.011 0.000 3.211 50 W HA 0.199 nan 4.660 nan 0.000 0.292 50 W C -0.897 175.658 176.519 0.061 0.000 1.268 50 W CA -2.545 54.816 57.345 0.025 0.000 1.702 50 W CB -1.175 28.291 29.460 0.010 0.000 1.092 50 W HN -0.388 6.716 8.180 -1.677 0.071 0.643 51 Q N 2.793 122.608 119.800 0.025 0.000 2.271 51 Q HA 0.041 nan 4.340 nan 0.000 0.273 51 Q C -1.420 174.713 176.000 0.221 0.000 1.051 51 Q CA 0.531 56.403 55.803 0.115 0.000 0.901 51 Q CB -0.550 28.118 28.738 -0.116 0.000 1.174 51 Q HN -0.288 7.624 8.270 -0.302 0.177 0.385 52 V N 7.377 127.460 119.914 0.282 0.000 2.667 52 V HA 0.591 nan 4.120 nan 0.000 0.308 52 V C -1.683 174.631 176.094 0.365 0.000 1.048 52 V CA -2.044 60.431 62.300 0.291 0.000 0.928 52 V CB 2.294 34.257 31.823 0.234 0.000 1.004 52 V HN 0.658 8.910 8.190 0.278 0.105 0.444 53 M N 3.741 123.515 119.600 0.291 0.000 2.205 53 M HA 0.511 nan 4.480 nan 0.000 0.344 53 M C -1.906 174.477 176.300 0.138 0.000 1.085 53 M CA -1.074 54.350 55.300 0.208 0.000 1.001 53 M CB 2.774 35.300 32.600 -0.124 0.000 1.626 53 M HN 0.567 8.990 8.290 0.221 0.000 0.442 54 L N 6.598 127.906 121.223 0.141 0.000 2.313 54 L HA 0.447 nan 4.340 nan 0.000 0.282 54 L C -2.212 174.715 176.870 0.095 0.000 1.092 54 L CA 0.118 55.012 54.840 0.089 0.000 0.831 54 L CB 0.682 42.764 42.059 0.037 0.000 1.159 54 L HN 0.731 8.966 8.230 0.169 0.096 0.442 55 F N 7.611 127.500 119.950 -0.101 0.000 2.499 55 F HA 0.511 nan 4.527 nan 0.000 0.333 55 F C -2.254 173.462 175.800 -0.141 0.000 1.138 55 F CA -2.018 55.910 58.000 -0.120 0.000 0.945 55 F CB 4.056 42.994 39.000 -0.102 0.000 1.181 55 F HN 0.891 9.269 8.300 0.130 0.000 0.435 56 R N 7.039 127.108 120.500 -0.719 0.000 2.537 56 R HA -0.019 nan 4.340 nan 0.000 0.280 56 R C 0.622 176.574 176.300 -0.581 0.000 1.058 56 R CA 1.159 56.908 56.100 -0.585 0.000 1.057 56 R CB 0.878 30.872 30.300 -0.511 0.000 0.973 56 R HN 0.879 8.679 8.270 -0.783 0.000 0.438 57 K N 5.728 125.988 120.400 -0.234 0.000 2.021 57 K HA -0.215 nan 4.320 nan 0.000 0.205 57 K C -0.881 175.658 176.600 -0.102 0.000 1.047 57 K CA 2.646 58.878 56.287 -0.092 0.000 0.943 57 K CB 0.654 33.143 32.500 -0.017 0.000 0.725 57 K HN -0.203 7.943 8.250 -0.175 0.000 0.439 58 S N -4.500 111.145 115.700 -0.091 0.000 2.668 58 S HA 0.335 nan 4.470 nan 0.000 0.277 58 S C -1.998 172.573 174.600 -0.047 0.000 1.170 58 S CA -2.514 55.647 58.200 -0.065 0.000 0.994 58 S CB 1.192 64.377 63.200 -0.026 0.000 1.051 58 S HN -0.433 7.831 8.310 -0.076 0.000 0.484 59 P HA -0.055 nan 4.420 nan 0.000 0.268 59 P C -1.293 175.892 177.300 -0.191 0.000 1.204 59 P CA -0.218 62.830 63.100 -0.087 0.000 0.768 59 P CB 0.509 32.172 31.700 -0.063 0.000 0.842 60 Q N 1.935 121.626 119.800 -0.181 0.000 2.257 60 Q HA -0.164 nan 4.340 nan 0.000 0.273 60 Q C -1.000 174.724 176.000 -0.461 0.000 1.153 60 Q CA 1.116 56.706 55.803 -0.354 0.000 0.922 60 Q CB -0.215 28.563 28.738 0.066 0.000 1.242 60 Q HN 0.247 8.463 8.270 -0.091 0.000 0.409 61 E N -0.061 119.615 120.200 -0.873 0.000 2.375 61 E HA 0.140 nan 4.350 nan 0.000 0.280 61 E C -2.273 174.046 176.600 -0.468 0.000 0.972 61 E CA -2.050 54.074 56.400 -0.461 0.000 0.782 61 E CB 2.945 32.508 29.700 -0.228 0.000 1.229 61 E HN -0.212 7.401 8.360 -1.244 0.000 0.439 62 L N 3.179 124.342 121.223 -0.100 0.000 2.534 62 L HA -0.091 nan 4.340 nan 0.000 0.271 62 L C -0.653 176.181 176.870 -0.059 0.000 1.178 62 L CA 1.164 56.007 54.840 0.005 0.000 0.907 62 L CB 0.110 42.201 42.059 0.055 0.000 1.164 62 L HN 0.304 8.527 8.230 -0.013 0.000 0.482 63 L N 7.166 128.336 121.223 -0.088 0.000 2.130 63 L HA 0.147 nan 4.340 nan 0.000 0.200 63 L C -0.955 175.913 176.870 -0.004 0.000 1.075 63 L CA 1.123 55.897 54.840 -0.110 0.000 0.768 63 L CB 1.261 43.168 42.059 -0.253 0.000 0.933 63 L HN 0.715 8.796 8.230 -0.072 0.105 0.451 64 c N -5.054 113.569 118.600 0.039 0.000 3.303 64 c HA 0.229 nan 4.570 nan 0.000 0.340 64 c C -1.281 172.905 174.090 0.159 0.000 1.274 64 c CA -0.758 55.621 56.329 0.083 0.000 1.234 64 c CB 4.122 46.645 42.510 0.023 0.000 1.532 64 c HN -0.753 7.504 8.230 0.045 0.000 0.483 65 G N -1.348 107.573 108.800 0.202 0.000 2.563 65 G HA2 0.632 nan 3.960 nan 0.000 0.283 65 G HA3 0.632 nan 3.960 nan 0.000 0.283 65 G C -2.600 172.420 174.900 0.200 0.000 1.309 65 G CA -0.682 44.569 45.100 0.252 0.000 1.022 65 G HN 0.098 8.499 8.290 0.186 0.000 0.501 66 A N -3.524 119.430 122.820 0.223 0.000 2.441 66 A HA 0.381 nan 4.320 nan 0.000 0.295 66 A C -2.500 175.231 177.584 0.245 0.000 0.992 66 A CA 0.165 52.329 52.037 0.212 0.000 0.603 66 A CB 1.675 20.789 19.000 0.190 0.000 1.385 66 A HN -0.545 7.753 8.150 0.246 0.000 0.470 67 S N -3.068 112.779 115.700 0.246 0.000 2.569 67 S HA 0.774 nan 4.470 nan 0.000 0.280 67 S C -1.979 172.780 174.600 0.265 0.000 1.111 67 S CA -1.438 56.929 58.200 0.278 0.000 0.887 67 S CB 3.766 67.114 63.200 0.247 0.000 1.095 67 S HN 0.423 8.871 8.310 0.230 0.000 0.476 68 L N 3.013 124.413 121.223 0.295 0.000 2.255 68 L HA 0.561 nan 4.340 nan 0.000 0.289 68 L C -1.132 175.868 176.870 0.217 0.000 1.046 68 L CA -0.801 54.198 54.840 0.266 0.000 0.816 68 L CB 0.896 43.117 42.059 0.270 0.000 1.197 68 L HN 0.416 8.766 8.230 0.372 0.104 0.427 69 I N 2.029 122.727 120.570 0.214 0.000 3.939 69 I HA 0.377 nan 4.170 nan 0.000 0.313 69 I C -0.603 175.615 176.117 0.170 0.000 1.274 69 I CA 0.280 61.671 61.300 0.152 0.000 1.301 69 I CB 1.385 39.470 38.000 0.140 0.000 1.105 69 I HN 0.136 8.504 8.210 0.264 0.000 0.427 70 S N -0.332 115.534 115.700 0.277 0.000 2.998 70 S HA 0.176 nan 4.470 nan 0.000 0.321 70 S C -0.693 174.163 174.600 0.427 0.000 1.171 70 S CA -0.559 57.838 58.200 0.329 0.000 0.882 70 S CB 1.892 65.301 63.200 0.348 0.000 1.301 70 S HN -0.697 7.812 8.310 0.333 0.000 0.629 71 D N -3.266 117.377 120.400 0.404 0.000 2.363 71 D HA -0.079 nan 4.640 nan 0.000 0.220 71 D C 0.156 176.511 176.300 0.091 0.000 0.994 71 D CA 2.160 56.278 54.000 0.196 0.000 0.890 71 D CB -0.375 40.313 40.800 -0.186 0.000 0.906 71 D HN 0.292 8.882 8.370 0.366 0.000 0.530 72 R N -2.991 117.575 120.500 0.111 0.000 2.521 72 R HA 0.265 nan 4.340 nan 0.000 0.289 72 R C -1.633 174.495 176.300 -0.286 0.000 0.936 72 R CA 0.202 56.234 56.100 -0.113 0.000 1.089 72 R CB 2.642 32.816 30.300 -0.210 0.000 1.348 72 R HN -0.728 7.624 8.270 0.239 0.061 0.536 73 W N -2.477 118.893 121.300 0.115 0.000 2.702 73 W HA 0.396 nan 4.660 nan 0.000 0.331 73 W C -1.782 174.817 176.519 0.133 0.000 1.049 73 W CA -0.677 56.737 57.345 0.115 0.000 1.230 73 W CB 2.892 32.406 29.460 0.091 0.000 1.408 73 W HN -0.649 7.735 8.180 0.340 0.000 0.492 74 V N 2.719 122.868 119.914 0.393 0.000 2.656 74 V HA 0.760 nan 4.120 nan 0.000 0.307 74 V C -2.267 174.020 176.094 0.321 0.000 1.051 74 V CA -1.495 60.986 62.300 0.301 0.000 0.893 74 V CB 3.220 35.174 31.823 0.218 0.000 0.999 74 V HN 0.520 8.964 8.190 0.424 0.000 0.426 75 L N 7.745 129.133 121.223 0.275 0.000 2.322 75 L HA 0.882 nan 4.340 nan 0.000 0.281 75 L C -2.309 174.698 176.870 0.228 0.000 1.014 75 L CA -1.161 53.838 54.840 0.265 0.000 0.815 75 L CB 3.135 45.339 42.059 0.241 0.000 1.247 75 L HN 0.427 8.810 8.230 0.257 0.000 0.421 76 T N 6.642 121.323 114.554 0.211 0.000 2.754 76 T HA 0.541 nan 4.350 nan 0.000 0.296 76 T C -2.310 172.457 174.700 0.112 0.000 1.205 76 T CA -1.756 60.436 62.100 0.153 0.000 1.009 76 T CB 3.621 72.562 68.868 0.122 0.000 1.368 76 T HN 0.754 9.138 8.240 0.239 0.000 0.509 77 A N -0.098 122.747 122.820 0.041 0.000 2.366 77 A HA 0.426 nan 4.320 nan 0.000 0.272 77 A C 0.330 177.835 177.584 -0.132 0.000 1.135 77 A CA -1.077 50.946 52.037 -0.023 0.000 0.804 77 A CB 0.641 19.608 19.000 -0.055 0.000 1.064 77 A HN 0.480 8.649 8.150 0.031 0.000 0.499 78 A N 6.039 128.738 122.820 -0.202 0.000 1.972 78 A HA -0.264 nan 4.320 nan 0.000 0.219 78 A C 1.220 178.602 177.584 -0.337 0.000 1.169 78 A CA 3.083 54.892 52.037 -0.380 0.000 0.635 78 A CB -0.582 17.922 19.000 -0.828 0.000 0.810 78 A HN 0.672 8.739 8.150 -0.171 -0.019 0.446 79 H N -4.604 114.320 119.070 -0.242 0.000 2.561 79 H HA -0.155 nan 4.556 nan 0.000 0.278 79 H C 1.363 176.723 175.328 0.055 0.000 1.014 79 H CA 2.243 58.289 56.048 -0.003 0.000 1.211 79 H CB -0.843 28.897 29.762 -0.037 0.000 1.365 79 H HN -0.119 8.356 8.280 -0.114 -0.263 0.594 80 c N -1.760 116.629 118.600 -0.351 0.000 2.446 80 c HA -0.214 nan 4.570 nan 0.000 0.279 80 c C 1.198 175.367 174.090 0.132 0.000 1.366 80 c CA 3.284 59.527 56.329 -0.143 0.000 1.763 80 c CB -1.008 41.407 42.510 -0.160 0.000 1.929 80 c HN -0.042 7.770 8.230 -0.421 0.165 0.509 81 L N -4.125 117.174 121.223 0.128 0.000 2.388 81 L HA 0.206 nan 4.340 nan 0.000 0.209 81 L C -1.297 175.695 176.870 0.204 0.000 1.061 81 L CA 1.457 56.443 54.840 0.243 0.000 0.834 81 L CB 1.768 43.904 42.059 0.128 0.000 1.029 81 L HN -0.216 7.869 8.230 0.028 0.162 0.473 82 L N -3.112 118.195 121.223 0.141 0.000 2.491 82 L HA 0.285 nan 4.340 nan 0.000 0.267 82 L C -2.401 174.582 176.870 0.189 0.000 0.971 82 L CA -0.167 54.723 54.840 0.084 0.000 0.857 82 L CB 2.518 44.625 42.059 0.079 0.000 1.226 82 L HN -0.557 7.750 8.230 0.127 0.000 0.408 83 Y N 8.604 128.821 120.300 -0.138 0.000 2.489 83 Y HA 0.466 nan 4.550 nan 0.000 0.339 83 Y C -2.348 173.316 175.900 -0.394 0.000 1.135 83 Y CA -2.461 55.496 58.100 -0.238 0.000 1.321 83 Y CB 0.859 39.242 38.460 -0.128 0.000 1.098 83 Y HN 0.929 9.085 8.280 -0.002 0.123 0.590 84 P HA -0.061 nan 4.420 nan 0.000 0.216 84 P C -0.865 176.063 177.300 -0.619 0.000 1.150 84 P CA 3.504 66.100 63.100 -0.841 0.000 0.843 84 P CB -1.528 29.382 31.700 -1.317 0.000 0.787 85 P HA -0.148 nan 4.420 nan 0.000 0.221 85 P C -0.380 176.852 177.300 -0.115 0.000 1.145 85 P CA 2.078 64.866 63.100 -0.521 0.000 0.795 85 P CB -0.406 30.808 31.700 -0.810 0.000 0.775 86 W N -4.881 116.282 121.300 -0.228 0.000 2.966 86 W HA 0.225 nan 4.660 nan 0.000 0.406 86 W C -1.066 175.417 176.519 -0.060 0.000 1.027 86 W CA -1.940 55.397 57.345 -0.013 0.000 1.930 86 W CB -0.308 29.274 29.460 0.203 0.000 1.144 86 W HN -0.342 7.404 8.180 -0.479 0.147 0.626 87 D N -1.523 118.892 120.400 0.025 0.000 2.708 87 D HA -0.342 nan 4.640 nan 0.000 0.236 87 D C -0.954 175.297 176.300 -0.082 0.000 1.146 87 D CA 1.782 55.746 54.000 -0.060 0.000 0.662 87 D CB -1.212 39.569 40.800 -0.032 0.000 1.059 87 D HN -0.048 8.091 8.370 -0.081 0.183 0.428 88 K N -0.038 120.325 120.400 -0.060 0.000 2.263 88 K HA 0.171 nan 4.320 nan 0.000 0.272 88 K C -1.930 174.517 176.600 -0.255 0.000 1.033 88 K CA -0.543 55.656 56.287 -0.147 0.000 0.884 88 K CB 1.254 33.851 32.500 0.161 0.000 1.107 88 K HN -0.737 7.473 8.250 -0.034 0.019 0.460 89 N N 7.362 125.779 118.700 -0.473 0.000 2.839 89 N HA 0.159 nan 4.740 nan 0.000 0.230 89 N C -1.190 174.098 175.510 -0.369 0.000 1.388 89 N CA -0.180 52.681 53.050 -0.315 0.000 0.747 89 N CB 0.883 39.235 38.487 -0.225 0.000 1.411 89 N HN 0.369 8.312 8.380 -0.728 0.000 0.556 90 F N 2.462 122.409 119.950 -0.005 0.000 2.382 90 F HA 0.144 nan 4.527 nan 0.000 0.331 90 F C 0.213 176.003 175.800 -0.017 0.000 1.121 90 F CA 0.341 58.336 58.000 -0.010 0.000 1.183 90 F CB 1.303 40.301 39.000 -0.004 0.000 1.207 90 F HN 0.362 8.508 8.300 -0.081 0.106 0.555 91 T N -1.795 112.863 114.554 0.172 0.000 2.883 91 T HA 0.235 nan 4.350 nan 0.000 0.284 91 T C 0.576 175.318 174.700 0.070 0.000 1.041 91 T CA -2.248 59.900 62.100 0.080 0.000 1.007 91 T CB 2.465 71.350 68.868 0.029 0.000 1.220 91 T HN -0.555 8.016 8.240 0.209 -0.206 0.552 92 E N 0.615 120.826 120.200 0.019 0.000 2.130 92 E HA -0.350 nan 4.350 nan 0.000 0.196 92 E C 2.038 178.646 176.600 0.013 0.000 0.998 92 E CA 4.536 60.937 56.400 0.002 0.000 0.806 92 E CB -0.160 29.522 29.700 -0.029 0.000 0.738 92 E HN 0.506 8.865 8.360 -0.002 0.000 0.459 93 N N -3.011 115.701 118.700 0.020 0.000 2.398 93 N HA -0.014 nan 4.740 nan 0.000 0.188 93 N C 0.467 175.997 175.510 0.034 0.000 1.122 93 N CA 1.319 54.381 53.050 0.019 0.000 0.866 93 N CB 0.074 38.568 38.487 0.012 0.000 0.970 93 N HN -0.308 8.060 8.380 0.020 0.024 0.462 94 D N -0.357 120.080 120.400 0.063 0.000 2.355 94 D HA 0.005 nan 4.640 nan 0.000 0.218 94 D C -1.301 174.999 176.300 -0.001 0.000 1.004 94 D CA 1.614 55.668 54.000 0.091 0.000 0.880 94 D CB 0.746 41.713 40.800 0.278 0.000 0.911 94 D HN 0.128 8.349 8.370 0.072 0.192 0.528 95 L N -3.045 118.173 121.223 -0.007 0.000 2.388 95 L HA 0.658 nan 4.340 nan 0.000 0.264 95 L C -2.211 174.667 176.870 0.014 0.000 0.998 95 L CA -0.723 54.093 54.840 -0.040 0.000 0.817 95 L CB 3.945 45.978 42.059 -0.043 0.000 1.338 95 L HN -0.835 7.316 8.230 0.014 0.087 0.414 96 L N 1.658 122.913 121.223 0.054 0.000 2.386 96 L HA 0.702 nan 4.340 nan 0.000 0.271 96 L C -2.008 174.923 176.870 0.103 0.000 0.993 96 L CA -1.582 53.315 54.840 0.095 0.000 0.819 96 L CB 4.057 46.219 42.059 0.170 0.000 1.294 96 L HN 0.404 8.661 8.230 0.044 0.000 0.414 97 V N -0.197 119.761 119.914 0.074 0.000 2.370 97 V HA 0.721 nan 4.120 nan 0.000 0.279 97 V C -1.372 174.758 176.094 0.059 0.000 1.029 97 V CA -2.859 59.489 62.300 0.080 0.000 0.870 97 V CB 0.083 31.956 31.823 0.083 0.000 0.984 97 V HN 0.847 9.071 8.190 0.057 0.000 0.451 98 R N 6.374 126.897 120.500 0.038 0.000 2.295 98 R HA 0.823 nan 4.340 nan 0.000 0.324 98 R C -0.925 175.406 176.300 0.051 0.000 0.968 98 R CA -1.308 54.790 56.100 -0.005 0.000 0.837 98 R CB 1.411 31.630 30.300 -0.134 0.000 1.133 98 R HN 0.761 9.062 8.270 0.051 0.000 0.450 99 I N 2.240 122.854 120.570 0.072 0.000 2.530 99 I HA 0.527 nan 4.170 nan 0.000 0.297 99 I C -0.185 175.995 176.117 0.105 0.000 1.011 99 I CA -1.495 59.879 61.300 0.123 0.000 1.107 99 I CB 2.000 40.086 38.000 0.143 0.000 1.285 99 I HN 0.734 8.865 8.210 0.051 0.110 0.436 100 G N 3.615 112.496 108.800 0.136 0.000 2.194 100 G HA2 -0.411 nan 3.960 nan 0.000 0.236 100 G HA3 -0.411 nan 3.960 nan 0.000 0.236 100 G C -1.084 173.872 174.900 0.095 0.000 0.987 100 G CA -0.138 45.032 45.100 0.118 0.000 0.635 100 G HN 0.464 8.851 8.290 0.161 0.000 0.520 101 K N -0.132 120.365 120.400 0.162 0.000 2.168 101 K HA 0.023 nan 4.320 nan 0.000 0.258 101 K C -1.590 175.261 176.600 0.418 0.000 1.010 101 K CA 0.279 56.679 56.287 0.190 0.000 0.929 101 K CB 0.485 33.022 32.500 0.061 0.000 0.998 101 K HN -0.263 8.060 8.250 0.201 0.047 0.479 102 H N 0.673 119.877 119.070 0.223 0.000 1.920 102 H HA 0.228 nan 4.556 nan 0.000 0.186 102 H C 0.112 175.659 175.328 0.365 0.000 0.924 102 H CA 1.038 57.232 56.048 0.244 0.000 1.039 102 H CB 2.900 32.691 29.762 0.048 0.000 1.126 102 H HN 0.209 9.090 8.280 0.219 -0.469 0.379 103 S N -0.340 115.385 115.700 0.041 0.000 2.552 103 S HA -0.171 nan 4.470 nan 0.000 0.289 103 S C 0.454 174.986 174.600 -0.114 0.000 1.304 103 S CA 0.283 58.460 58.200 -0.038 0.000 1.063 103 S CB 0.796 63.960 63.200 -0.061 0.000 0.848 103 S HN -0.448 8.229 8.310 0.099 -0.307 0.499 104 R N 7.877 128.284 120.500 -0.155 0.000 2.062 104 R HA -0.184 nan 4.340 nan 0.000 0.229 104 R C 1.223 177.313 176.300 -0.350 0.000 1.128 104 R CA 3.068 58.878 56.100 -0.484 0.000 0.960 104 R CB 0.332 30.527 30.300 -0.175 0.000 0.855 104 R HN 0.754 8.900 8.270 -0.027 0.107 0.432 105 T N -7.406 107.043 114.554 -0.175 0.000 3.034 105 T HA 0.159 nan 4.350 nan 0.000 0.248 105 T C 0.818 175.458 174.700 -0.100 0.000 1.040 105 T CA 0.181 62.212 62.100 -0.116 0.000 1.107 105 T CB 0.380 69.216 68.868 -0.053 0.000 0.932 105 T HN -0.179 7.985 8.240 -0.126 0.000 0.474 106 R N 2.877 123.324 120.500 -0.088 0.000 2.679 106 R HA 0.061 nan 4.340 nan 0.000 0.268 106 R C -1.532 174.736 176.300 -0.052 0.000 1.044 106 R CA 0.262 56.329 56.100 -0.055 0.000 1.105 106 R CB 0.572 30.838 30.300 -0.057 0.000 0.989 106 R HN -0.563 7.651 8.270 -0.093 0.000 0.447 107 Y N 2.767 122.984 120.300 -0.138 0.000 2.504 107 Y HA -0.020 nan 4.550 nan 0.000 0.351 107 Y C -1.135 174.696 175.900 -0.116 0.000 0.988 107 Y CA -2.869 55.140 58.100 -0.152 0.000 1.239 107 Y CB 0.054 38.433 38.460 -0.135 0.000 1.128 107 Y HN 0.098 8.446 8.280 0.114 0.000 0.525 108 E N 9.933 129.807 120.200 -0.543 0.000 1.865 108 E HA -0.068 nan 4.350 nan 0.000 0.269 108 E C -1.050 175.160 176.600 -0.651 0.000 1.177 108 E CA -1.157 54.960 56.400 -0.473 0.000 0.932 108 E CB -0.278 29.245 29.700 -0.295 0.000 1.066 108 E HN 0.211 8.647 8.360 -0.434 -0.337 0.405 109 R N 5.954 126.111 120.500 -0.572 0.000 2.449 109 R HA -0.236 nan 4.340 nan 0.000 0.296 109 R C -0.486 175.667 176.300 -0.245 0.000 1.047 109 R CA 1.675 57.515 56.100 -0.432 0.000 1.018 109 R CB 0.084 30.293 30.300 -0.152 0.000 0.962 109 R HN -0.100 7.919 8.270 -0.419 0.000 0.428 110 N N 0.744 119.334 118.700 -0.183 0.000 2.955 110 N HA -0.392 nan 4.740 nan 0.000 0.230 110 N C 0.092 175.531 175.510 -0.119 0.000 0.891 110 N CA 2.055 55.042 53.050 -0.104 0.000 1.002 110 N CB -0.730 37.717 38.487 -0.067 0.000 1.063 110 N HN 0.643 8.914 8.380 -0.182 0.000 0.601 111 I N -2.190 118.252 120.570 -0.212 0.000 3.136 111 I HA -0.024 nan 4.170 nan 0.000 0.262 111 I C -0.350 175.676 176.117 -0.153 0.000 1.132 111 I CA 1.254 62.409 61.300 -0.242 0.000 1.450 111 I CB 1.741 39.482 38.000 -0.432 0.000 1.315 111 I HN -0.266 7.687 8.210 -0.281 0.089 0.460 112 E N 0.922 121.000 120.200 -0.202 0.000 2.349 112 E HA 0.116 nan 4.350 nan 0.000 0.265 112 E C -0.565 176.002 176.600 -0.055 0.000 1.064 112 E CA -0.580 55.752 56.400 -0.114 0.000 0.886 112 E CB 1.181 30.788 29.700 -0.157 0.000 1.036 112 E HN -0.298 7.879 8.360 -0.306 0.000 0.413 113 K N 0.742 121.150 120.400 0.013 0.000 2.270 113 K HA 0.384 nan 4.320 nan 0.000 0.255 113 K C -1.301 175.326 176.600 0.046 0.000 0.936 113 K CA -2.355 53.956 56.287 0.041 0.000 0.809 113 K CB 2.720 35.252 32.500 0.053 0.000 1.131 113 K HN 0.610 8.774 8.250 0.031 0.105 0.427 114 I N 3.211 123.813 120.570 0.053 0.000 2.378 114 I HA 0.578 nan 4.170 nan 0.000 0.291 114 I C -0.465 175.671 176.117 0.031 0.000 0.992 114 I CA -0.923 60.398 61.300 0.036 0.000 1.154 114 I CB 0.825 38.843 38.000 0.030 0.000 1.315 114 I HN 0.225 8.475 8.210 0.067 0.000 0.448 115 S N 7.638 123.356 115.700 0.030 0.000 2.634 115 S HA 0.441 nan 4.470 nan 0.000 0.296 115 S C -1.445 173.166 174.600 0.018 0.000 1.104 115 S CA -1.501 56.711 58.200 0.020 0.000 0.920 115 S CB 3.064 66.274 63.200 0.017 0.000 1.111 115 S HN 0.846 9.178 8.310 0.037 0.000 0.493 116 M N 0.781 120.384 119.600 0.004 0.000 2.478 116 M HA 0.410 nan 4.480 nan 0.000 0.327 116 M C -0.942 175.349 176.300 -0.015 0.000 1.187 116 M CA -0.958 54.342 55.300 0.000 0.000 1.022 116 M CB 1.910 34.508 32.600 -0.004 0.000 1.629 116 M HN 0.300 8.588 8.290 -0.003 0.000 0.461 117 L N 0.797 122.011 121.223 -0.015 0.000 2.371 117 L HA -0.029 nan 4.340 nan 0.000 0.272 117 L C -0.319 176.520 176.870 -0.051 0.000 1.124 117 L CA 0.441 55.260 54.840 -0.035 0.000 0.816 117 L CB -0.193 41.854 42.059 -0.019 0.000 1.129 117 L HN 0.623 8.851 8.230 -0.004 0.000 0.448 118 E N 3.148 123.300 120.200 -0.080 0.000 2.216 118 E HA -0.023 nan 4.350 nan 0.000 0.192 118 E C -0.017 176.528 176.600 -0.090 0.000 0.973 118 E CA 1.269 57.622 56.400 -0.078 0.000 0.851 118 E CB 1.775 31.419 29.700 -0.092 0.000 0.804 118 E HN 0.897 9.086 8.360 -0.102 0.111 0.477 119 K N -3.349 116.981 120.400 -0.117 0.000 2.587 119 K HA 0.337 nan 4.320 nan 0.000 0.276 119 K C -2.288 174.172 176.600 -0.234 0.000 0.956 119 K CA -0.831 55.330 56.287 -0.211 0.000 0.857 119 K CB 4.344 36.713 32.500 -0.218 0.000 1.431 119 K HN -0.696 7.490 8.250 -0.108 0.000 0.420 120 I N 1.176 121.503 120.570 -0.404 0.000 2.499 120 I HA 0.484 nan 4.170 nan 0.000 0.288 120 I C -1.049 174.799 176.117 -0.447 0.000 1.048 120 I CA -0.868 60.297 61.300 -0.224 0.000 1.062 120 I CB 3.070 41.024 38.000 -0.077 0.000 1.238 120 I HN -0.019 8.058 8.210 -0.477 -0.153 0.426 121 Y N 6.125 126.536 120.300 0.185 0.000 2.328 121 Y HA 0.281 nan 4.550 nan 0.000 0.333 121 Y C -1.387 174.739 175.900 0.377 0.000 0.958 121 Y CA -1.702 56.551 58.100 0.254 0.000 1.167 121 Y CB 1.686 40.302 38.460 0.259 0.000 1.151 121 Y HN 1.038 9.407 8.280 0.325 0.106 0.470 122 I N 2.803 123.587 120.570 0.356 0.000 2.353 122 I HA 0.129 nan 4.170 nan 0.000 0.293 122 I C -0.438 175.805 176.117 0.211 0.000 0.992 122 I CA -1.413 60.035 61.300 0.246 0.000 1.268 122 I CB 1.105 39.200 38.000 0.158 0.000 1.387 122 I HN 0.376 8.739 8.210 0.256 0.000 0.478 123 H N 8.620 127.546 119.070 -0.240 0.000 3.167 123 H HA -0.101 nan 4.556 nan 0.000 0.306 123 H C 0.527 175.805 175.328 -0.083 0.000 0.965 123 H CA 1.370 57.077 56.048 -0.569 0.000 1.408 123 H CB 0.855 30.158 29.762 -0.764 0.000 1.406 123 H HN -0.345 7.819 8.280 -0.192 0.000 0.576 124 P HA -0.155 nan 4.420 nan 0.000 0.218 124 P C -0.106 177.326 177.300 0.220 0.000 1.146 124 P CA 1.840 65.015 63.100 0.125 0.000 0.813 124 P CB 0.170 31.916 31.700 0.077 0.000 0.778 125 R N -4.398 116.352 120.500 0.416 0.000 2.586 125 R HA 0.243 nan 4.340 nan 0.000 0.336 125 R C -0.955 175.406 176.300 0.102 0.000 1.060 125 R CA -1.494 54.730 56.100 0.207 0.000 1.079 125 R CB 0.174 30.554 30.300 0.133 0.000 1.317 125 R HN -0.453 8.272 8.270 0.798 0.024 0.568 126 Y N 3.841 124.166 120.300 0.043 0.000 2.895 126 Y HA -0.373 nan 4.550 nan 0.000 0.334 126 Y C -1.323 174.582 175.900 0.009 0.000 1.261 126 Y CA 0.643 58.746 58.100 0.004 0.000 1.560 126 Y CB 0.227 38.752 38.460 0.109 0.000 1.253 126 Y HN -0.472 7.936 8.280 0.404 0.114 0.582 127 N N 8.568 127.090 118.700 -0.297 0.000 2.816 127 N HA 0.256 nan 4.740 nan 0.000 0.236 127 N C -0.663 174.473 175.510 -0.624 0.000 1.076 127 N CA -2.331 50.417 53.050 -0.504 0.000 0.902 127 N CB -0.352 37.954 38.487 -0.302 0.000 1.149 127 N HN 0.305 8.587 8.380 -0.003 0.097 0.506 128 W N 1.922 122.746 121.300 -0.794 0.000 2.812 128 W HA 0.172 nan 4.660 nan 0.000 0.263 128 W C 0.403 176.718 176.519 -0.340 0.000 1.284 128 W CA 0.988 57.994 57.345 -0.565 0.000 1.430 128 W CB -0.319 28.804 29.460 -0.563 0.000 1.088 128 W HN -0.135 7.215 8.180 -1.383 0.000 0.623 129 R N -1.549 118.352 120.500 -0.998 0.000 2.105 129 R HA -0.304 nan 4.340 nan 0.000 0.239 129 R C 1.079 177.133 176.300 -0.409 0.000 1.135 129 R CA 2.723 58.344 56.100 -0.798 0.000 0.967 129 R CB -0.150 29.533 30.300 -1.027 0.000 0.861 129 R HN -0.108 7.143 8.270 -1.657 0.024 0.442 130 E N -2.731 117.239 120.200 -0.384 0.000 2.538 130 E HA -0.037 nan 4.350 nan 0.000 0.188 130 E C 0.318 176.734 176.600 -0.307 0.000 1.014 130 E CA 0.631 56.854 56.400 -0.294 0.000 1.140 130 E CB 1.685 31.226 29.700 -0.265 0.000 1.262 130 E HN -0.329 7.914 8.360 -0.448 -0.152 0.488 131 N N -3.188 115.324 118.700 -0.315 0.000 2.184 131 N HA 0.100 nan 4.740 nan 0.000 0.234 131 N C -0.367 174.907 175.510 -0.393 0.000 1.282 131 N CA -0.642 52.164 53.050 -0.407 0.000 0.877 131 N CB 0.756 39.067 38.487 -0.293 0.000 1.184 131 N HN -0.427 7.780 8.380 -0.288 0.000 0.510 132 L N -2.897 118.184 121.223 -0.237 0.000 3.865 132 L HA -0.494 nan 4.340 nan 0.000 0.408 132 L C -1.458 175.487 176.870 0.126 0.000 1.209 132 L CA 1.009 55.849 54.840 0.000 0.000 0.940 132 L CB -2.017 39.986 42.059 -0.093 0.000 1.971 132 L HN 0.171 8.255 8.230 -0.243 0.000 0.899 133 D N -1.124 119.291 120.400 0.025 0.000 2.389 133 D HA -0.044 nan 4.640 nan 0.000 0.247 133 D C -0.493 175.838 176.300 0.053 0.000 1.128 133 D CA 0.863 54.889 54.000 0.043 0.000 0.884 133 D CB 0.864 41.644 40.800 -0.033 0.000 1.194 133 D HN -0.908 7.533 8.370 -0.082 -0.120 0.441 134 R N 0.004 120.506 120.500 0.004 0.000 3.423 134 R HA -0.471 nan 4.340 nan 0.000 0.271 134 R C -1.090 175.222 176.300 0.019 0.000 1.093 134 R CA 0.896 56.924 56.100 -0.121 0.000 0.730 134 R CB -1.714 28.300 30.300 -0.478 0.000 1.190 134 R HN 0.765 9.049 8.270 0.022 0.000 0.437 135 D N -0.885 119.593 120.400 0.129 0.000 2.540 135 D HA -0.071 nan 4.640 nan 0.000 0.237 135 D C -1.024 175.282 176.300 0.009 0.000 1.181 135 D CA 0.865 54.922 54.000 0.094 0.000 1.119 135 D CB -0.673 40.267 40.800 0.234 0.000 1.119 135 D HN -0.275 8.188 8.370 0.155 0.000 0.498 136 I N 1.213 121.732 120.570 -0.085 0.000 2.775 136 I HA 0.254 nan 4.170 nan 0.000 0.295 136 I C -3.028 173.090 176.117 0.002 0.000 1.287 136 I CA -0.941 60.363 61.300 0.008 0.000 1.029 136 I CB 4.015 42.042 38.000 0.046 0.000 1.282 136 I HN -0.531 7.555 8.210 -0.181 0.016 0.426 137 A N 5.997 128.929 122.820 0.187 0.000 2.572 137 A HA 0.957 nan 4.320 nan 0.000 0.295 137 A C -3.003 174.859 177.584 0.464 0.000 1.072 137 A CA -1.185 51.056 52.037 0.341 0.000 0.691 137 A CB 3.853 22.960 19.000 0.179 0.000 1.291 137 A HN 0.495 8.767 8.150 0.202 0.000 0.404 138 L N 0.325 121.904 121.223 0.594 0.000 2.334 138 L HA 0.831 nan 4.340 nan 0.000 0.276 138 L C -1.540 175.676 176.870 0.577 0.000 1.014 138 L CA -1.600 53.564 54.840 0.539 0.000 0.815 138 L CB 3.471 45.781 42.059 0.418 0.000 1.268 138 L HN 0.780 9.355 8.230 0.740 0.099 0.428 139 M N 1.490 121.389 119.600 0.497 0.000 2.190 139 M HA 0.469 nan 4.480 nan 0.000 0.312 139 M C -1.888 174.478 176.300 0.110 0.000 0.990 139 M CA -1.063 54.412 55.300 0.292 0.000 0.927 139 M CB 2.370 35.072 32.600 0.170 0.000 1.571 139 M HN 0.896 9.480 8.290 0.490 0.000 0.427 140 K N 4.546 124.864 120.400 -0.136 0.000 2.276 140 K HA 0.375 nan 4.320 nan 0.000 0.285 140 K C -1.226 175.172 176.600 -0.336 0.000 1.062 140 K CA -1.033 54.873 56.287 -0.636 0.000 0.918 140 K CB 1.513 33.602 32.500 -0.686 0.000 1.055 140 K HN 0.759 8.909 8.250 0.016 0.110 0.477 141 L N 6.482 127.509 121.223 -0.327 0.000 2.439 141 L HA -0.067 nan 4.340 nan 0.000 0.269 141 L C 0.273 177.049 176.870 -0.156 0.000 1.179 141 L CA 0.613 55.353 54.840 -0.166 0.000 0.828 141 L CB 0.268 42.261 42.059 -0.110 0.000 1.106 141 L HN 0.504 8.464 8.230 -0.451 0.000 0.467 142 K N 1.755 122.099 120.400 -0.093 0.000 2.148 142 K HA -0.240 nan 4.320 nan 0.000 0.204 142 K C -0.461 176.099 176.600 -0.066 0.000 1.050 142 K CA 2.892 59.135 56.287 -0.073 0.000 0.942 142 K CB 0.627 33.099 32.500 -0.046 0.000 0.724 142 K HN 0.418 8.626 8.250 -0.070 0.000 0.446 143 K N -3.676 116.686 120.400 -0.062 0.000 2.469 143 K HA 0.396 nan 4.320 nan 0.000 0.254 143 K C -2.939 173.624 176.600 -0.062 0.000 0.939 143 K CA -2.931 53.323 56.287 -0.056 0.000 0.812 143 K CB 2.097 34.574 32.500 -0.038 0.000 1.301 143 K HN -0.263 7.940 8.250 -0.059 0.012 0.433 144 P HA 0.094 nan 4.420 nan 0.000 0.275 144 P C -1.125 176.124 177.300 -0.085 0.000 1.227 144 P CA -0.380 62.672 63.100 -0.081 0.000 0.781 144 P CB 0.501 32.145 31.700 -0.094 0.000 0.906 145 V N 1.212 121.081 119.914 -0.076 0.000 2.732 145 V HA 0.035 nan 4.120 nan 0.000 0.297 145 V C -0.924 175.039 176.094 -0.217 0.000 1.060 145 V CA -1.293 60.971 62.300 -0.060 0.000 1.038 145 V CB 1.479 33.335 31.823 0.056 0.000 1.003 145 V HN 0.262 8.422 8.190 -0.050 0.000 0.481 146 A N 5.824 128.556 122.820 -0.147 0.000 2.310 146 A HA 0.253 nan 4.320 nan 0.000 0.299 146 A C -0.894 176.666 177.584 -0.041 0.000 1.147 146 A CA -0.608 51.299 52.037 -0.216 0.000 0.818 146 A CB 1.197 20.145 19.000 -0.087 0.000 1.096 146 A HN -0.025 8.091 8.150 -0.057 0.000 0.495 147 F N 0.029 120.008 119.950 0.049 0.000 2.371 147 F HA 0.373 nan 4.527 nan 0.000 0.329 147 F C -0.172 175.669 175.800 0.069 0.000 1.107 147 F CA -1.855 56.187 58.000 0.071 0.000 1.137 147 F CB 0.641 39.684 39.000 0.073 0.000 1.214 147 F HN -0.028 8.074 8.300 -0.331 0.000 0.536 148 S N 0.692 116.559 115.700 0.278 0.000 2.843 148 S HA 0.192 nan 4.470 nan 0.000 0.301 148 S C 0.510 175.095 174.600 -0.025 0.000 1.206 148 S CA -0.709 57.560 58.200 0.114 0.000 0.875 148 S CB 1.847 65.120 63.200 0.121 0.000 1.248 148 S HN 0.253 8.750 8.310 0.311 0.000 0.555 149 D N 0.666 120.909 120.400 -0.262 0.000 2.190 149 D HA -0.183 nan 4.640 nan 0.000 0.200 149 D C 0.331 176.294 176.300 -0.562 0.000 0.992 149 D CA 3.092 56.767 54.000 -0.541 0.000 0.854 149 D CB -0.114 40.111 40.800 -0.958 0.000 0.936 149 D HN 0.510 8.730 8.370 -0.251 0.000 0.462 150 Y N -5.584 114.699 120.300 -0.029 0.000 2.444 150 Y HA 0.100 nan 4.550 nan 0.000 0.249 150 Y C -0.566 175.317 175.900 -0.028 0.000 1.134 150 Y CA -0.371 57.694 58.100 -0.058 0.000 1.261 150 Y CB 1.434 39.870 38.460 -0.040 0.000 1.143 150 Y HN -0.726 7.371 8.280 -0.216 0.053 0.523 151 I N -0.368 120.280 120.570 0.130 0.000 2.468 151 I HA 0.143 nan 4.170 nan 0.000 0.284 151 I C -2.201 174.014 176.117 0.165 0.000 1.038 151 I CA -0.421 60.985 61.300 0.176 0.000 1.083 151 I CB 1.811 39.968 38.000 0.260 0.000 1.223 151 I HN -0.876 7.225 8.210 0.093 0.165 0.443 152 H N 9.025 128.038 119.070 -0.094 0.000 3.087 152 H HA 0.230 nan 4.556 nan 0.000 0.348 152 H C -2.890 172.371 175.328 -0.112 0.000 1.092 152 H CA -1.790 54.068 56.048 -0.317 0.000 1.285 152 H CB 3.890 33.545 29.762 -0.177 0.000 1.875 152 H HN 0.182 8.409 8.280 0.098 0.112 0.512 153 P HA 0.002 nan 4.420 nan 0.000 0.272 153 P C -1.165 176.189 177.300 0.089 0.000 1.223 153 P CA -0.478 62.571 63.100 -0.086 0.000 0.784 153 P CB 0.777 32.349 31.700 -0.212 0.000 0.923 154 V N 0.480 120.380 119.914 -0.024 0.000 3.214 154 V HA 0.112 nan 4.120 nan 0.000 0.306 154 V C 0.383 176.311 176.094 -0.278 0.000 1.078 154 V CA -1.368 60.649 62.300 -0.473 0.000 1.077 154 V CB 1.765 32.962 31.823 -1.044 0.000 1.121 154 V HN 0.064 8.290 8.190 0.060 0.000 0.468 155 C N 4.429 123.515 119.300 -0.357 0.000 2.398 155 C HA 0.295 nan 4.460 nan 0.000 0.364 155 C C -0.963 173.999 174.990 -0.046 0.000 1.219 155 C CA -0.674 58.202 59.018 -0.237 0.000 2.312 155 C CB 0.354 27.767 27.740 -0.544 0.000 2.428 155 C HN -0.082 7.846 8.230 -0.503 0.000 0.564 156 L N 1.284 122.562 121.223 0.092 0.000 2.343 156 L HA 0.476 nan 4.340 nan 0.000 0.275 156 L C -1.727 175.340 176.870 0.328 0.000 1.056 156 L CA -2.720 52.237 54.840 0.195 0.000 0.804 156 L CB 0.606 42.752 42.059 0.145 0.000 1.203 156 L HN 0.353 8.625 8.230 0.070 0.000 0.440 157 P HA 0.155 nan 4.420 nan 0.000 0.282 157 P C -1.771 175.636 177.300 0.178 0.000 1.249 157 P CA -1.048 62.156 63.100 0.173 0.000 0.806 157 P CB 0.532 32.275 31.700 0.071 0.000 0.984 158 D N 0.815 121.201 120.400 -0.023 0.000 2.332 158 D HA 0.034 nan 4.640 nan 0.000 0.252 158 D C 0.351 176.378 176.300 -0.454 0.000 1.050 158 D CA -1.753 52.237 54.000 -0.017 0.000 0.970 158 D CB 2.274 43.058 40.800 -0.026 0.000 1.141 158 D HN -0.161 8.127 8.370 -0.138 0.000 0.485 159 R N -0.155 120.082 120.500 -0.438 0.000 2.119 159 R HA -0.411 nan 4.340 nan 0.000 0.246 159 R C 1.651 177.598 176.300 -0.588 0.000 1.146 159 R CA 4.011 59.624 56.100 -0.813 0.000 0.962 159 R CB -0.009 30.236 30.300 -0.092 0.000 0.863 159 R HN 0.518 8.798 8.270 0.016 0.000 0.442 160 E N -4.603 115.381 120.200 -0.360 0.000 2.340 160 E HA 0.025 nan 4.350 nan 0.000 0.194 160 E C 2.066 178.477 176.600 -0.315 0.000 0.996 160 E CA 1.971 58.195 56.400 -0.292 0.000 0.869 160 E CB -0.959 28.605 29.700 -0.227 0.000 0.835 160 E HN -0.304 7.977 8.360 -0.293 -0.097 0.493 161 T N 3.739 118.073 114.554 -0.365 0.000 2.701 161 T HA -0.227 nan 4.350 nan 0.000 0.263 161 T C 1.465 175.959 174.700 -0.342 0.000 1.040 161 T CA 4.457 66.330 62.100 -0.378 0.000 1.147 161 T CB -0.543 67.934 68.868 -0.652 0.000 0.865 161 T HN -0.420 7.846 8.240 -0.372 -0.249 0.426 162 A N 0.526 123.076 122.820 -0.451 0.000 1.884 162 A HA -0.394 nan 4.320 nan 0.000 0.219 162 A C 1.580 178.986 177.584 -0.296 0.000 1.197 162 A CA 3.064 54.856 52.037 -0.409 0.000 0.637 162 A CB -0.839 17.745 19.000 -0.694 0.000 0.827 162 A HN -0.065 7.749 8.150 -0.559 0.000 0.450 163 A N -2.141 120.500 122.820 -0.298 0.000 1.883 163 A HA -0.286 nan 4.320 nan 0.000 0.217 163 A C 2.235 179.725 177.584 -0.156 0.000 1.186 163 A CA 2.682 54.601 52.037 -0.197 0.000 0.624 163 A CB -0.651 18.242 19.000 -0.178 0.000 0.822 163 A HN 0.097 7.909 8.150 -0.385 0.107 0.444 164 S N -2.559 113.065 115.700 -0.127 0.000 2.382 164 S HA -0.225 nan 4.470 nan 0.000 0.228 164 S C 1.645 176.272 174.600 0.045 0.000 1.027 164 S CA 3.443 61.641 58.200 -0.003 0.000 0.991 164 S CB 0.467 63.724 63.200 0.094 0.000 0.823 164 S HN -0.489 7.717 8.310 -0.173 0.000 0.469 165 L N -1.907 119.296 121.223 -0.033 0.000 2.467 165 L HA 0.050 nan 4.340 nan 0.000 0.213 165 L C 0.830 177.613 176.870 -0.145 0.000 1.053 165 L CA 0.472 55.343 54.840 0.052 0.000 0.847 165 L CB 1.329 43.399 42.059 0.019 0.000 1.075 165 L HN -0.515 7.505 8.230 -0.113 0.141 0.479 166 L N -0.065 121.002 121.223 -0.260 0.000 2.449 166 L HA -0.198 nan 4.340 nan 0.000 0.266 166 L C -1.055 175.562 176.870 -0.423 0.000 1.321 166 L CA 0.642 55.255 54.840 -0.377 0.000 1.194 166 L CB -2.386 39.432 42.059 -0.403 0.000 1.384 166 L HN -0.569 7.523 8.230 -0.230 0.000 0.438 167 Q N 1.312 120.750 119.800 -0.602 0.000 2.423 167 Q HA 0.227 nan 4.340 nan 0.000 0.278 167 Q C -1.353 174.369 176.000 -0.464 0.000 1.097 167 Q CA -2.181 53.215 55.803 -0.679 0.000 0.809 167 Q CB 4.112 32.145 28.738 -1.174 0.000 1.391 167 Q HN -0.184 7.691 8.270 -0.595 0.038 0.428 168 A N 0.707 123.366 122.820 -0.268 0.000 2.450 168 A HA 0.015 nan 4.320 nan 0.000 0.255 168 A C 0.078 177.657 177.584 -0.008 0.000 1.096 168 A CA 0.951 52.918 52.037 -0.116 0.000 0.778 168 A CB -0.730 18.216 19.000 -0.091 0.000 1.031 168 A HN 0.358 8.352 8.150 -0.261 0.000 0.494 169 G N 3.985 112.825 108.800 0.067 0.000 2.349 169 G HA2 -0.342 nan 3.960 nan 0.000 0.213 169 G HA3 -0.342 nan 3.960 nan 0.000 0.213 169 G C -0.723 174.332 174.900 0.259 0.000 1.044 169 G CA -0.247 44.951 45.100 0.164 0.000 0.633 169 G HN 0.307 8.614 8.290 0.028 0.000 0.506 170 Y N 2.479 122.754 120.300 -0.043 0.000 2.526 170 Y HA -0.173 nan 4.550 nan 0.000 0.330 170 Y C -0.414 175.463 175.900 -0.038 0.000 1.156 170 Y CA -0.346 57.723 58.100 -0.051 0.000 1.419 170 Y CB 0.180 38.597 38.460 -0.072 0.000 1.250 170 Y HN -0.557 7.911 8.280 0.439 0.075 0.540 171 K N 3.804 124.235 120.400 0.053 0.000 2.130 171 K HA 0.543 nan 4.320 nan 0.000 0.268 171 K C -0.479 176.075 176.600 -0.077 0.000 0.983 171 K CA -0.688 55.596 56.287 -0.004 0.000 0.893 171 K CB 1.710 34.197 32.500 -0.022 0.000 1.066 171 K HN 0.032 8.268 8.250 -0.023 0.000 0.450 172 G N 0.298 108.957 108.800 -0.234 0.000 2.788 172 G HA2 0.656 nan 3.960 nan 0.000 0.293 172 G HA3 0.656 nan 3.960 nan 0.000 0.293 172 G C -2.711 171.814 174.900 -0.625 0.000 1.305 172 G CA -1.528 43.174 45.100 -0.663 0.000 1.005 172 G HN 0.215 8.417 8.290 -0.146 0.000 0.496 173 R N -1.251 118.887 120.500 -0.605 0.000 2.513 173 R HA 0.787 nan 4.340 nan 0.000 0.301 173 R C -1.634 174.528 176.300 -0.231 0.000 0.968 173 R CA -1.132 54.821 56.100 -0.244 0.000 0.872 173 R CB 3.245 33.535 30.300 -0.017 0.000 1.177 173 R HN 0.115 7.944 8.270 -0.736 0.000 0.444 174 V N 7.559 127.426 119.914 -0.078 0.000 2.513 174 V HA 0.712 nan 4.120 nan 0.000 0.299 174 V C -1.559 174.557 176.094 0.037 0.000 1.035 174 V CA -1.653 60.690 62.300 0.072 0.000 0.889 174 V CB 2.261 34.227 31.823 0.238 0.000 0.988 174 V HN 0.692 8.846 8.190 -0.059 0.000 0.440 175 T N 1.285 115.858 114.554 0.032 0.000 2.906 175 T HA 0.797 nan 4.350 nan 0.000 0.295 175 T C -0.967 173.675 174.700 -0.096 0.000 1.061 175 T CA -2.507 59.547 62.100 -0.076 0.000 1.000 175 T CB 3.092 71.864 68.868 -0.159 0.000 1.103 175 T HN -0.003 8.290 8.240 0.089 0.000 0.486 176 G N 0.359 109.030 108.800 -0.215 0.000 2.349 176 G HA2 0.397 nan 3.960 nan 0.000 0.294 176 G HA3 0.397 nan 3.960 nan 0.000 0.294 176 G C -2.161 172.624 174.900 -0.191 0.000 1.380 176 G CA 0.496 45.495 45.100 -0.169 0.000 0.811 176 G HN 0.001 8.130 8.290 -0.269 0.000 0.519 177 W N 0.110 121.438 121.300 0.046 0.000 2.818 177 W HA 0.382 nan 4.660 nan 0.000 0.403 177 W C -0.491 176.051 176.519 0.038 0.000 0.991 177 W CA -1.328 56.034 57.345 0.028 0.000 1.925 177 W CB 0.858 30.332 29.460 0.024 0.000 1.166 177 W HN 0.592 9.010 8.180 0.398 0.000 0.605 178 G N -0.372 108.568 108.800 0.233 0.000 2.553 178 G HA2 -0.026 nan 3.960 nan 0.000 0.278 178 G HA3 -0.026 nan 3.960 nan 0.000 0.278 178 G C -0.594 174.382 174.900 0.127 0.000 1.349 178 G CA -0.703 44.497 45.100 0.168 0.000 1.037 178 G HN -0.478 8.145 8.290 0.196 -0.215 0.508 179 N N -1.369 117.392 118.700 0.101 0.000 2.381 179 N HA -0.073 nan 4.740 nan 0.000 0.241 179 N C 0.040 175.593 175.510 0.071 0.000 1.279 179 N CA 0.368 53.465 53.050 0.078 0.000 0.896 179 N CB 0.434 38.960 38.487 0.065 0.000 1.118 179 N HN -0.033 8.407 8.380 0.101 0.000 0.438 180 L N -1.454 119.805 121.223 0.059 0.000 2.554 180 L HA 0.029 nan 4.340 nan 0.000 0.225 180 L C -1.059 175.839 176.870 0.047 0.000 1.104 180 L CA 1.007 55.878 54.840 0.051 0.000 0.866 180 L CB 0.463 42.549 42.059 0.044 0.000 1.047 180 L HN 0.427 8.690 8.230 0.055 0.000 0.468 181 K N -3.984 116.444 120.400 0.046 0.000 2.542 181 K HA 0.230 nan 4.320 nan 0.000 0.259 181 K C -1.316 175.309 176.600 0.041 0.000 0.932 181 K CA -0.997 55.313 56.287 0.040 0.000 0.820 181 K CB 2.620 35.139 32.500 0.032 0.000 1.345 181 K HN -0.611 7.606 8.250 0.048 0.062 0.432 186 Q N 0.763 120.590 119.800 0.045 0.000 2.365 186 Q HA 0.472 nan 4.340 nan 0.000 0.269 186 Q C -2.008 174.030 176.000 0.063 0.000 1.061 186 Q CA -2.923 52.918 55.803 0.062 0.000 0.816 186 Q CB 2.350 31.125 28.738 0.063 0.000 1.325 186 Q HN -0.240 8.053 8.270 0.037 0.000 0.446 187 P HA 0.154 nan 4.420 nan 0.000 0.276 187 P C 0.060 177.407 177.300 0.078 0.000 1.252 187 P CA -0.812 62.333 63.100 0.076 0.000 0.802 187 P CB 1.279 33.032 31.700 0.087 0.000 1.035 188 S N -0.105 115.621 115.700 0.043 0.000 2.446 188 S HA -0.132 nan 4.470 nan 0.000 0.225 188 S C -0.810 173.805 174.600 0.024 0.000 1.016 188 S CA 2.501 60.715 58.200 0.022 0.000 0.943 188 S CB 0.439 63.638 63.200 -0.002 0.000 0.786 188 S HN 0.513 8.841 8.310 0.029 0.000 0.508 189 V N -0.066 119.854 119.914 0.011 0.000 2.876 189 V HA 0.352 nan 4.120 nan 0.000 0.312 189 V C -1.188 174.848 176.094 -0.096 0.000 1.085 189 V CA -2.159 60.057 62.300 -0.140 0.000 0.945 189 V CB 3.896 35.535 31.823 -0.306 0.000 1.017 189 V HN -0.871 7.291 8.190 0.027 0.044 0.428 190 L N 7.894 128.980 121.223 -0.228 0.000 2.653 190 L HA -0.106 nan 4.340 nan 0.000 0.288 190 L C -1.318 175.372 176.870 -0.301 0.000 1.243 190 L CA 1.498 55.994 54.840 -0.573 0.000 0.906 190 L CB 0.716 42.427 42.059 -0.579 0.000 1.154 190 L HN 0.427 8.418 8.230 -0.224 0.105 0.498 191 Q N 4.563 124.182 119.800 -0.301 0.000 2.248 191 Q HA 0.758 nan 4.340 nan 0.000 0.263 191 Q C -1.991 173.923 176.000 -0.143 0.000 1.007 191 Q CA -1.629 54.087 55.803 -0.144 0.000 0.877 191 Q CB 2.951 31.647 28.738 -0.070 0.000 1.315 191 Q HN -0.147 7.867 8.270 -0.426 0.000 0.454 192 V N 0.795 120.661 119.914 -0.080 0.000 2.925 192 V HA 0.821 nan 4.120 nan 0.000 0.311 192 V C -3.065 173.021 176.094 -0.014 0.000 1.104 192 V CA -1.959 60.303 62.300 -0.064 0.000 0.954 192 V CB 3.785 35.559 31.823 -0.082 0.000 1.022 192 V HN 0.386 8.545 8.190 -0.052 0.000 0.427 193 V N 5.114 125.031 119.914 0.006 0.000 3.120 193 V HA 0.487 nan 4.120 nan 0.000 0.303 193 V C -3.334 172.777 176.094 0.029 0.000 1.238 193 V CA -1.298 61.028 62.300 0.042 0.000 1.008 193 V CB 4.454 36.322 31.823 0.075 0.000 1.064 193 V HN 0.720 8.907 8.190 -0.005 0.000 0.434 194 N N 4.178 122.910 118.700 0.054 0.000 2.354 194 N HA 0.796 nan 4.740 nan 0.000 0.287 194 N C -1.001 174.513 175.510 0.006 0.000 1.016 194 N CA -0.518 52.541 53.050 0.014 0.000 0.871 194 N CB 2.185 40.699 38.487 0.045 0.000 1.299 194 N HN 0.202 8.640 8.380 0.097 0.000 0.482 195 L N 2.640 123.809 121.223 -0.091 0.000 2.422 195 L HA 0.576 nan 4.340 nan 0.000 0.264 195 L C -2.722 174.047 176.870 -0.168 0.000 0.984 195 L CA -3.065 51.644 54.840 -0.219 0.000 0.819 195 L CB 3.793 45.840 42.059 -0.021 0.000 1.330 195 L HN 0.700 8.861 8.230 -0.116 0.000 0.410 196 P HA 0.488 nan 4.420 nan 0.000 0.286 196 P C -0.886 176.407 177.300 -0.011 0.000 1.261 196 P CA -1.311 61.732 63.100 -0.095 0.000 0.821 196 P CB 0.492 32.135 31.700 -0.095 0.000 1.013 197 I N 1.816 122.416 120.570 0.051 0.000 2.752 197 I HA 0.031 nan 4.170 nan 0.000 0.287 197 I C -0.254 175.828 176.117 -0.058 0.000 1.188 197 I CA 0.932 62.235 61.300 0.006 0.000 1.427 197 I CB -0.474 37.487 38.000 -0.064 0.000 1.365 197 I HN 0.413 8.674 8.210 0.085 0.000 0.585 198 V N 6.378 126.221 119.914 -0.117 0.000 2.581 198 V HA 0.140 nan 4.120 nan 0.000 0.303 198 V C -0.872 175.110 176.094 -0.187 0.000 1.041 198 V CA -1.468 60.707 62.300 -0.208 0.000 0.907 198 V CB 2.026 33.572 31.823 -0.461 0.000 0.994 198 V HN 0.229 8.358 8.190 -0.102 0.000 0.442 199 E N 4.517 124.624 120.200 -0.155 0.000 2.534 199 E HA -0.201 nan 4.350 nan 0.000 0.264 199 E C 0.636 177.173 176.600 -0.104 0.000 0.981 199 E CA 0.745 57.080 56.400 -0.108 0.000 0.948 199 E CB 0.617 30.270 29.700 -0.079 0.000 0.934 199 E HN 0.239 8.512 8.360 -0.145 0.000 0.459 200 R N 5.193 125.662 120.500 -0.052 0.000 2.091 200 R HA -0.265 nan 4.340 nan 0.000 0.238 200 R C -0.149 176.151 176.300 0.001 0.000 1.136 200 R CA 5.530 61.623 56.100 -0.011 0.000 0.959 200 R CB -1.411 28.899 30.300 0.016 0.000 0.856 200 R HN 0.574 8.816 8.270 -0.046 0.000 0.437 201 P HA -0.154 nan 4.420 nan 0.000 0.216 201 P C 1.303 178.607 177.300 0.006 0.000 1.153 201 P CA 2.956 66.062 63.100 0.010 0.000 0.848 201 P CB -0.633 31.070 31.700 0.005 0.000 0.787 202 V N -2.321 117.569 119.914 -0.040 0.000 2.490 202 V HA -0.339 nan 4.120 nan 0.000 0.250 202 V C 1.854 177.889 176.094 -0.097 0.000 1.061 202 V CA 3.191 65.447 62.300 -0.074 0.000 1.064 202 V CB -1.041 30.680 31.823 -0.170 0.000 0.670 202 V HN -0.510 7.645 8.190 -0.058 0.000 0.461 203 c N -1.536 116.994 118.600 -0.118 0.000 2.457 203 c HA -0.211 nan 4.570 nan 0.000 0.278 203 c C 2.497 176.723 174.090 0.228 0.000 1.309 203 c CA 2.725 59.047 56.329 -0.012 0.000 1.735 203 c CB -1.435 41.039 42.510 -0.060 0.000 1.992 203 c HN -0.279 7.777 8.230 -0.124 0.099 0.493 204 K N -0.193 120.300 120.400 0.154 0.000 2.155 204 K HA -0.231 nan 4.320 nan 0.000 0.203 204 K C 2.054 178.740 176.600 0.143 0.000 1.052 204 K CA 3.213 59.595 56.287 0.159 0.000 0.948 204 K CB -0.139 32.425 32.500 0.106 0.000 0.728 204 K HN -0.141 8.088 8.250 0.092 0.076 0.448 205 D N -1.288 119.187 120.400 0.125 0.000 2.340 205 D HA 0.071 nan 4.640 nan 0.000 0.220 205 D C 0.372 176.766 176.300 0.157 0.000 1.039 205 D CA 1.860 55.931 54.000 0.117 0.000 0.866 205 D CB -0.518 40.335 40.800 0.090 0.000 0.913 205 D HN -0.318 8.115 8.370 0.105 0.000 0.523 206 S N -3.004 112.831 115.700 0.225 0.000 2.548 206 S HA -0.018 nan 4.470 nan 0.000 0.215 206 S C -0.549 174.202 174.600 0.251 0.000 0.976 206 S CA 0.550 58.920 58.200 0.283 0.000 0.908 206 S CB 1.172 64.662 63.200 0.484 0.000 0.781 206 S HN -0.507 7.773 8.310 0.237 0.172 0.519 207 T N -0.687 113.998 114.554 0.218 0.000 2.853 207 T HA 0.261 nan 4.350 nan 0.000 0.311 207 T C -0.314 174.454 174.700 0.112 0.000 1.307 207 T CA -0.465 61.743 62.100 0.180 0.000 1.019 207 T CB 1.800 70.808 68.868 0.233 0.000 1.264 207 T HN -0.826 7.480 8.240 0.202 0.055 0.497 208 R N 2.408 122.950 120.500 0.070 0.000 2.200 208 R HA 0.074 nan 4.340 nan 0.000 0.208 208 R C 0.886 177.181 176.300 -0.008 0.000 1.033 208 R CA 0.996 57.112 56.100 0.027 0.000 1.000 208 R CB 0.619 30.924 30.300 0.008 0.000 0.906 208 R HN 0.414 8.729 8.270 0.074 0.000 0.462 209 I N 0.482 121.034 120.570 -0.031 0.000 2.634 209 I HA -0.172 nan 4.170 nan 0.000 0.284 209 I C -0.469 175.615 176.117 -0.056 0.000 1.124 209 I CA 0.025 61.246 61.300 -0.131 0.000 1.417 209 I CB 0.673 38.447 38.000 -0.377 0.000 1.396 209 I HN -0.425 7.751 8.210 0.012 0.041 0.571 210 R N 5.963 126.413 120.500 -0.083 0.000 2.296 210 R HA -0.056 nan 4.340 nan 0.000 0.323 210 R C -1.218 175.092 176.300 0.016 0.000 1.067 210 R CA -0.024 56.059 56.100 -0.028 0.000 0.946 210 R CB 0.080 30.349 30.300 -0.052 0.000 0.991 210 R HN 0.159 8.351 8.270 -0.129 0.000 0.448 211 I N 5.807 126.426 120.570 0.081 0.000 2.472 211 I HA 0.010 nan 4.170 nan 0.000 0.290 211 I C -0.037 176.148 176.117 0.113 0.000 1.016 211 I CA -1.798 59.593 61.300 0.151 0.000 1.348 211 I CB 0.524 38.653 38.000 0.216 0.000 1.417 211 I HN 0.187 8.444 8.210 0.079 0.000 0.521 212 T N 0.070 114.701 114.554 0.129 0.000 2.883 212 T HA 0.356 nan 4.350 nan 0.000 0.284 212 T C 0.671 175.430 174.700 0.098 0.000 1.041 212 T CA -2.114 60.036 62.100 0.083 0.000 1.007 212 T CB 3.460 72.359 68.868 0.050 0.000 1.220 212 T HN -0.369 7.978 8.240 0.178 0.000 0.552 213 D N -0.089 120.344 120.400 0.055 0.000 2.371 213 D HA -0.040 nan 4.640 nan 0.000 0.221 213 D C 0.397 176.717 176.300 0.035 0.000 0.986 213 D CA 2.109 56.135 54.000 0.043 0.000 0.899 213 D CB -0.447 40.350 40.800 -0.005 0.000 0.902 213 D HN 0.335 8.723 8.370 0.031 0.000 0.530 214 N N -1.758 116.979 118.700 0.062 0.000 2.322 214 N HA 0.028 nan 4.740 nan 0.000 0.194 214 N C -1.436 174.202 175.510 0.215 0.000 1.126 214 N CA 0.380 53.483 53.050 0.087 0.000 0.845 214 N CB 1.044 39.550 38.487 0.032 0.000 0.976 214 N HN -0.515 7.836 8.380 0.062 0.067 0.475 215 M N -1.671 118.075 119.600 0.243 0.000 2.690 215 M HA 0.711 nan 4.480 nan 0.000 0.302 215 M C -2.042 174.420 176.300 0.270 0.000 1.234 215 M CA -0.376 55.054 55.300 0.216 0.000 0.853 215 M CB 4.543 37.287 32.600 0.240 0.000 1.748 215 M HN -0.607 7.744 8.290 0.217 0.070 0.469 216 F N -3.599 116.396 119.950 0.075 0.000 2.643 216 F HA 0.860 nan 4.527 nan 0.000 0.314 216 F C -2.769 172.887 175.800 -0.240 0.000 1.096 216 F CA -2.208 55.750 58.000 -0.070 0.000 0.953 216 F CB 3.107 42.023 39.000 -0.140 0.000 1.345 216 F HN 0.285 8.255 8.300 -0.549 0.000 0.468 217 c N -1.904 116.503 118.600 -0.320 0.000 2.507 217 c HA 0.953 nan 4.570 nan 0.000 0.319 217 c C -1.890 172.061 174.090 -0.230 0.000 1.208 217 c CA -3.903 52.046 56.329 -0.632 0.000 1.619 217 c CB 2.808 44.562 42.510 -1.260 0.000 2.230 217 c HN 0.594 8.761 8.230 -0.105 0.000 0.492 218 A N 2.588 125.368 122.820 -0.067 0.000 2.454 218 A HA 0.988 nan 4.320 nan 0.000 0.302 218 A C -2.308 175.366 177.584 0.150 0.000 1.079 218 A CA -1.851 50.224 52.037 0.062 0.000 0.731 218 A CB 2.809 21.867 19.000 0.096 0.000 1.299 218 A HN 0.651 8.776 8.150 -0.041 0.000 0.413 219 G N -0.186 108.658 108.800 0.073 0.000 2.337 219 G HA2 -0.064 nan 3.960 nan 0.000 0.310 219 G HA3 -0.064 nan 3.960 nan 0.000 0.310 219 G C -2.322 172.617 174.900 0.066 0.000 1.534 219 G CA 0.204 45.359 45.100 0.092 0.000 0.982 219 G HN 0.352 8.526 8.290 -0.018 0.105 0.672 220 Y N 0.246 120.660 120.300 0.190 0.000 2.304 220 Y HA -0.071 nan 4.550 nan 0.000 0.328 220 Y C 0.190 176.202 175.900 0.187 0.000 1.123 220 Y CA -0.200 57.996 58.100 0.161 0.000 1.218 220 Y CB 0.730 39.245 38.460 0.092 0.000 1.207 220 Y HN 0.255 8.639 8.280 0.174 0.000 0.495 221 K N 2.877 123.504 120.400 0.379 0.000 2.380 221 K HA 0.011 nan 4.320 nan 0.000 0.267 221 K C -0.236 176.467 176.600 0.171 0.000 0.990 221 K CA -1.899 54.560 56.287 0.288 0.000 0.946 221 K CB -1.056 31.582 32.500 0.230 0.000 0.937 221 K HN -0.180 8.532 8.250 0.371 -0.239 0.491 222 P HA -0.201 nan 4.420 nan 0.000 0.217 222 P C 0.337 177.670 177.300 0.054 0.000 1.148 222 P CA 2.435 65.571 63.100 0.061 0.000 0.828 222 P CB -0.188 31.539 31.700 0.046 0.000 0.783 223 D N -2.930 117.510 120.400 0.067 0.000 2.289 223 D HA -0.167 nan 4.640 nan 0.000 0.207 223 D C 0.919 177.240 176.300 0.035 0.000 0.966 223 D CA 1.280 55.308 54.000 0.047 0.000 0.868 223 D CB -1.294 39.537 40.800 0.051 0.000 0.943 223 D HN 0.078 8.464 8.370 0.088 0.037 0.514 224 E N -0.743 119.489 120.200 0.053 0.000 2.409 224 E HA -0.118 nan 4.350 nan 0.000 0.198 224 E C 1.010 177.572 176.600 -0.063 0.000 1.024 224 E CA 0.202 56.617 56.400 0.025 0.000 0.861 224 E CB -0.143 29.617 29.700 0.101 0.000 0.788 224 E HN -0.396 7.867 8.360 0.088 0.150 0.521 225 G N -2.781 105.985 108.800 -0.057 0.000 2.225 225 G HA2 -0.464 nan 3.960 nan 0.000 0.267 225 G HA3 -0.464 nan 3.960 nan 0.000 0.267 225 G C -0.971 173.824 174.900 -0.174 0.000 1.024 225 G CA 0.641 45.690 45.100 -0.084 0.000 0.784 225 G HN -0.227 8.007 8.290 -0.016 0.046 0.507 226 K N -2.154 118.048 120.400 -0.329 0.000 2.385 226 K HA 0.291 nan 4.320 nan 0.000 0.248 226 K C -1.710 174.706 176.600 -0.308 0.000 0.955 226 K CA -1.484 54.503 56.287 -0.500 0.000 0.816 226 K CB 2.832 34.672 32.500 -1.099 0.000 1.250 226 K HN -0.339 7.652 8.250 -0.324 0.065 0.434 227 R N -1.429 119.027 120.500 -0.074 0.000 3.084 227 R HA 0.559 nan 4.340 nan 0.000 0.234 227 R C -0.992 175.474 176.300 0.277 0.000 1.433 227 R CA -1.561 54.623 56.100 0.141 0.000 1.053 227 R CB 2.962 33.302 30.300 0.067 0.000 1.449 227 R HN 0.219 8.429 8.270 -0.101 0.000 0.505 228 G N -1.828 107.097 108.800 0.208 0.000 2.326 228 G HA2 -0.148 nan 3.960 nan 0.000 0.478 228 G HA3 -0.148 nan 3.960 nan 0.000 0.478 228 G C -3.074 171.914 174.900 0.147 0.000 1.551 228 G CA -0.360 44.846 45.100 0.178 0.000 0.946 228 G HN 0.336 9.096 8.290 0.160 -0.374 0.671 229 D N -0.831 119.643 120.400 0.124 0.000 2.728 229 D HA 0.257 nan 4.640 nan 0.000 0.249 229 D C -1.987 174.385 176.300 0.120 0.000 1.225 229 D CA -0.381 53.691 54.000 0.121 0.000 0.748 229 D CB 3.712 44.563 40.800 0.084 0.000 1.326 229 D HN -0.270 8.169 8.370 0.115 0.000 0.426 230 A N -0.247 122.652 122.820 0.131 0.000 2.346 230 A HA 0.424 nan 4.320 nan 0.000 0.252 230 A C -1.796 175.845 177.584 0.095 0.000 1.089 230 A CA -0.259 51.849 52.037 0.118 0.000 0.797 230 A CB 1.128 20.198 19.000 0.117 0.000 1.047 230 A HN 0.371 8.610 8.150 0.149 0.000 0.494 231 c N -1.125 117.536 118.600 0.100 0.000 3.320 231 c HA 0.333 nan 4.570 nan 0.000 0.335 231 c C -1.395 172.761 174.090 0.110 0.000 1.430 231 c CA -1.268 55.118 56.329 0.096 0.000 1.271 231 c CB 3.831 46.391 42.510 0.083 0.000 1.609 231 c HN 0.180 8.812 8.230 0.109 -0.337 0.457 232 E N 2.000 122.264 120.200 0.106 0.000 2.708 232 E HA -0.314 nan 4.350 nan 0.000 0.260 232 E C 0.252 176.925 176.600 0.122 0.000 0.937 232 E CA 2.164 58.633 56.400 0.115 0.000 0.953 232 E CB 0.535 30.287 29.700 0.085 0.000 0.915 232 E HN 0.746 9.161 8.360 0.092 0.000 0.487 233 G N 6.153 115.036 108.800 0.140 0.000 2.194 233 G HA2 -0.352 nan 3.960 nan 0.000 0.236 233 G HA3 -0.352 nan 3.960 nan 0.000 0.236 233 G C 0.256 175.259 174.900 0.172 0.000 0.987 233 G CA 0.853 46.040 45.100 0.145 0.000 0.635 233 G HN 0.694 9.077 8.290 0.155 0.000 0.520 234 D N 0.158 120.656 120.400 0.163 0.000 2.355 234 D HA 0.117 nan 4.640 nan 0.000 0.206 234 D C 0.311 176.711 176.300 0.165 0.000 1.010 234 D CA 0.927 55.026 54.000 0.165 0.000 0.875 234 D CB 0.542 41.429 40.800 0.145 0.000 0.966 234 D HN -0.185 8.208 8.370 0.154 0.070 0.512 235 S N -0.990 114.808 115.700 0.164 0.000 2.593 235 S HA -0.462 nan 4.470 nan 0.000 0.303 235 S C 1.093 175.757 174.600 0.106 0.000 1.267 235 S CA 2.838 61.131 58.200 0.156 0.000 1.047 235 S CB 0.309 63.605 63.200 0.161 0.000 0.777 235 S HN -0.275 8.139 8.310 0.174 0.000 0.498 236 G N 2.900 111.761 108.800 0.102 0.000 2.225 236 G HA2 -0.401 nan 3.960 nan 0.000 0.254 236 G HA3 -0.401 nan 3.960 nan 0.000 0.254 236 G C -0.950 174.052 174.900 0.169 0.000 0.988 236 G CA 0.313 45.473 45.100 0.100 0.000 0.625 236 G HN 0.704 9.071 8.290 0.129 0.000 0.527 237 G N 0.182 109.097 108.800 0.192 0.000 2.539 237 G HA2 0.266 nan 3.960 nan 0.000 0.258 237 G HA3 0.266 nan 3.960 nan 0.000 0.258 237 G C -2.684 172.373 174.900 0.261 0.000 1.202 237 G CA -2.193 43.037 45.100 0.217 0.000 0.851 237 G HN -0.581 7.717 8.290 0.182 0.101 0.556 238 P HA 0.101 nan 4.420 nan 0.000 0.276 238 P C -1.998 175.497 177.300 0.326 0.000 1.243 238 P CA -0.511 62.757 63.100 0.280 0.000 0.768 238 P CB 0.222 32.085 31.700 0.272 0.000 0.856 239 F N 6.373 126.425 119.950 0.169 0.000 2.411 239 F HA 0.381 nan 4.527 nan 0.000 0.355 239 F C -1.869 173.997 175.800 0.109 0.000 1.117 239 F CA -1.015 57.037 58.000 0.086 0.000 1.139 239 F CB 1.726 40.682 39.000 -0.074 0.000 1.120 239 F HN 0.202 8.673 8.300 0.467 0.110 0.493 240 V N 2.615 122.514 119.914 -0.025 0.000 3.074 240 V HA 0.876 nan 4.120 nan 0.000 0.314 240 V C -2.378 173.763 176.094 0.079 0.000 1.117 240 V CA -2.991 59.382 62.300 0.122 0.000 1.014 240 V CB 3.704 35.659 31.823 0.219 0.000 1.057 240 V HN 0.616 8.655 8.190 -0.253 0.000 0.438 241 M N -0.019 119.683 119.600 0.170 0.000 2.433 241 M HA 0.391 nan 4.480 nan 0.000 0.290 241 M C -1.816 174.390 176.300 -0.156 0.000 1.173 241 M CA -0.042 55.262 55.300 0.006 0.000 0.905 241 M CB 4.990 37.597 32.600 0.011 0.000 1.692 241 M HN 0.681 9.102 8.290 0.218 0.000 0.462 242 K N 2.869 122.919 120.400 -0.583 0.000 2.234 242 K HA 0.286 nan 4.320 nan 0.000 0.277 242 K C -0.956 175.404 176.600 -0.400 0.000 1.038 242 K CA -0.905 54.868 56.287 -0.856 0.000 0.888 242 K CB 1.092 32.764 32.500 -1.380 0.000 1.091 242 K HN 0.297 8.227 8.250 -0.534 0.000 0.467 243 S N 7.596 123.200 115.700 -0.160 0.000 2.516 243 S HA 0.106 nan 4.470 nan 0.000 0.282 243 S C -0.313 174.118 174.600 -0.282 0.000 1.286 243 S CA -2.309 55.826 58.200 -0.109 0.000 1.066 243 S CB 0.586 63.893 63.200 0.179 0.000 0.884 243 S HN 0.304 8.593 8.310 -0.036 0.000 0.491 244 P HA 0.048 nan 4.420 nan 0.000 0.233 244 P C -0.456 176.534 177.300 -0.518 0.000 1.167 244 P CA 1.488 64.244 63.100 -0.573 0.000 0.770 244 P CB 0.219 31.489 31.700 -0.718 0.000 0.837 245 F N -1.166 118.745 119.950 -0.065 0.000 2.317 245 F HA 0.021 nan 4.527 nan 0.000 0.293 245 F C 1.172 176.957 175.800 -0.026 0.000 1.085 245 F CA 1.422 59.394 58.000 -0.046 0.000 1.390 245 F CB 0.083 39.054 39.000 -0.049 0.000 1.077 245 F HN 0.070 8.066 8.300 -0.388 0.072 0.517 246 N N -5.315 113.462 118.700 0.130 0.000 2.118 246 N HA 0.062 nan 4.740 nan 0.000 0.226 246 N C 0.131 175.658 175.510 0.028 0.000 1.305 246 N CA -0.370 52.737 53.050 0.094 0.000 0.890 246 N CB 2.326 40.900 38.487 0.144 0.000 1.118 246 N HN -0.767 7.679 8.380 0.110 0.000 0.511 247 N N -1.760 116.919 118.700 -0.035 0.000 2.741 247 N HA -0.368 nan 4.740 nan 0.000 0.250 247 N C -1.192 174.247 175.510 -0.118 0.000 1.115 247 N CA 1.601 54.582 53.050 -0.115 0.000 0.724 247 N CB -1.485 36.953 38.487 -0.081 0.000 1.090 247 N HN 0.112 8.461 8.380 -0.052 0.000 0.558 248 R N -2.784 117.668 120.500 -0.081 0.000 2.573 248 R HA 0.169 nan 4.340 nan 0.000 0.272 248 R C -1.252 174.877 176.300 -0.285 0.000 1.009 248 R CA -1.520 54.490 56.100 -0.150 0.000 1.059 248 R CB 1.784 31.935 30.300 -0.248 0.000 1.112 248 R HN -0.497 7.740 8.270 0.014 0.041 0.517 249 W N -0.937 120.191 121.300 -0.288 0.000 2.361 249 W HA 0.401 nan 4.660 nan 0.000 0.309 249 W C -0.494 175.665 176.519 -0.600 0.000 1.122 249 W CA -0.662 56.500 57.345 -0.305 0.000 1.208 249 W CB 1.063 30.369 29.460 -0.257 0.000 1.246 249 W HN 0.185 8.411 8.180 0.075 0.000 0.490 250 Y N 2.362 122.648 120.300 -0.023 0.000 2.446 250 Y HA 0.374 nan 4.550 nan 0.000 0.338 250 Y C -1.547 174.326 175.900 -0.045 0.000 1.055 250 Y CA -1.424 56.641 58.100 -0.058 0.000 1.101 250 Y CB 3.520 41.962 38.460 -0.029 0.000 1.221 250 Y HN 0.904 9.288 8.280 0.172 0.000 0.460 251 Q N 3.577 123.432 119.800 0.092 0.000 2.398 251 Q HA 0.225 nan 4.340 nan 0.000 0.251 251 Q C -0.893 175.238 176.000 0.219 0.000 0.999 251 Q CA -1.155 54.718 55.803 0.117 0.000 0.874 251 Q CB 0.717 29.480 28.738 0.041 0.000 1.215 251 Q HN 0.666 8.989 8.270 0.088 0.000 0.470 252 M N 4.364 124.129 119.600 0.276 0.000 2.501 252 M HA 0.227 nan 4.480 nan 0.000 0.261 252 M C -0.279 176.207 176.300 0.311 0.000 1.129 252 M CA -0.603 54.827 55.300 0.217 0.000 1.126 252 M CB 1.007 33.659 32.600 0.086 0.000 1.359 252 M HN 0.207 8.696 8.290 0.332 0.000 0.471 253 G N -2.463 106.590 108.800 0.421 0.000 2.620 253 G HA2 0.579 nan 3.960 nan 0.000 0.301 253 G HA3 0.579 nan 3.960 nan 0.000 0.301 253 G C -2.941 172.162 174.900 0.338 0.000 1.347 253 G CA -0.492 44.821 45.100 0.354 0.000 0.971 253 G HN -0.436 8.133 8.290 0.466 0.000 0.488 254 I N 2.630 123.368 120.570 0.281 0.000 2.354 254 I HA 0.335 nan 4.170 nan 0.000 0.292 254 I C -0.475 175.807 176.117 0.274 0.000 0.989 254 I CA -1.091 60.375 61.300 0.277 0.000 1.188 254 I CB 2.488 40.615 38.000 0.212 0.000 1.342 254 I HN 0.097 8.444 8.210 0.227 0.000 0.457 255 V N 8.794 128.897 119.914 0.315 0.000 2.486 255 V HA -0.276 nan 4.120 nan 0.000 0.290 255 V C -0.308 175.821 176.094 0.059 0.000 0.991 255 V CA 2.085 64.446 62.300 0.102 0.000 1.142 255 V CB -2.171 29.759 31.823 0.177 0.000 0.926 255 V HN 0.546 8.951 8.190 0.360 0.000 0.472 256 S N 8.287 123.930 115.700 -0.094 0.000 3.200 256 S HA 0.562 nan 4.470 nan 0.000 0.209 256 S C -1.198 173.519 174.600 0.195 0.000 0.869 256 S CA 0.830 59.111 58.200 0.135 0.000 0.820 256 S CB 2.179 65.456 63.200 0.129 0.000 0.834 256 S HN 0.229 8.276 8.310 -0.438 0.000 0.622 257 W N -3.114 118.123 121.300 -0.104 0.000 3.075 257 W HA 0.315 nan 4.660 nan 0.000 0.334 257 W C -2.540 173.986 176.519 0.012 0.000 1.243 257 W CA -0.705 56.580 57.345 -0.101 0.000 1.170 257 W CB 3.232 32.583 29.460 -0.181 0.000 1.452 257 W HN -0.012 8.005 8.180 -0.272 0.000 0.572 258 G N -1.409 107.644 108.800 0.421 0.000 2.411 258 G HA2 0.087 nan 3.960 nan 0.000 0.295 258 G HA3 0.087 nan 3.960 nan 0.000 0.295 258 G C -2.381 172.697 174.900 0.297 0.000 1.542 258 G CA 0.261 45.546 45.100 0.308 0.000 0.814 258 G HN 0.012 8.572 8.290 0.449 0.000 0.557 259 E N 1.775 122.129 120.200 0.257 0.000 2.109 259 E HA 0.176 nan 4.350 nan 0.000 0.278 259 E C -0.049 176.625 176.600 0.123 0.000 0.954 259 E CA -0.899 55.613 56.400 0.187 0.000 0.779 259 E CB 0.702 30.513 29.700 0.185 0.000 1.093 259 E HN 0.254 8.764 8.360 0.251 0.000 0.401 260 G N 1.677 110.540 108.800 0.105 0.000 2.645 260 G HA2 -0.381 nan 3.960 nan 0.000 0.246 260 G HA3 -0.381 nan 3.960 nan 0.000 0.246 260 G C -1.043 173.902 174.900 0.075 0.000 1.322 260 G CA -0.493 44.654 45.100 0.078 0.000 0.898 260 G HN 0.303 8.661 8.290 0.113 0.000 0.573 261 c N 1.870 120.505 118.600 0.058 0.000 2.446 261 c HA 0.087 nan 4.570 nan 0.000 0.329 261 c C -1.161 172.955 174.090 0.043 0.000 1.166 261 c CA -0.496 55.867 56.329 0.057 0.000 1.341 261 c CB 1.483 44.031 42.510 0.062 0.000 1.970 261 c HN -0.118 8.388 8.230 0.051 -0.246 0.452 262 D N 3.600 124.022 120.400 0.037 0.000 2.800 262 D HA -0.402 nan 4.640 nan 0.000 0.232 262 D C -1.204 175.101 176.300 0.009 0.000 1.137 262 D CA 1.241 55.258 54.000 0.029 0.000 0.718 262 D CB -0.126 40.702 40.800 0.048 0.000 1.084 262 D HN 0.692 9.439 8.370 0.037 -0.355 0.432 263 R N -3.016 117.481 120.500 -0.005 0.000 2.438 263 R HA 0.077 nan 4.340 nan 0.000 0.287 263 R C 0.083 176.351 176.300 -0.055 0.000 1.077 263 R CA -0.353 55.739 56.100 -0.013 0.000 1.034 263 R CB 0.456 30.757 30.300 0.001 0.000 0.993 263 R HN -0.092 8.145 8.270 0.000 0.032 0.459 264 D N 2.830 123.208 120.400 -0.037 0.000 2.455 264 D HA -0.144 nan 4.640 nan 0.000 0.241 264 D C 0.894 177.146 176.300 -0.079 0.000 1.138 264 D CA 2.078 56.046 54.000 -0.053 0.000 0.877 264 D CB 0.000 40.793 40.800 -0.012 0.000 1.187 264 D HN 0.156 8.517 8.370 -0.014 0.000 0.451 265 G N 1.538 110.255 108.800 -0.138 0.000 2.184 265 G HA2 -0.529 nan 3.960 nan 0.000 0.264 265 G HA3 -0.529 nan 3.960 nan 0.000 0.264 265 G C -0.580 174.194 174.900 -0.209 0.000 0.975 265 G CA 0.462 45.496 45.100 -0.110 0.000 0.642 265 G HN 0.496 8.692 8.290 -0.157 0.000 0.536 266 K N 0.084 120.284 120.400 -0.333 0.000 2.185 266 K HA 0.363 nan 4.320 nan 0.000 0.240 266 K C -1.471 174.720 176.600 -0.681 0.000 0.983 266 K CA -1.115 55.014 56.287 -0.264 0.000 0.873 266 K CB 2.329 34.797 32.500 -0.054 0.000 1.118 266 K HN -0.594 7.389 8.250 -0.287 0.095 0.441 267 Y N -2.627 117.707 120.300 0.056 0.000 2.576 267 Y HA 0.123 nan 4.550 nan 0.000 0.346 267 Y C -0.565 175.234 175.900 -0.168 0.000 1.018 267 Y CA -1.013 57.028 58.100 -0.098 0.000 1.050 267 Y CB 4.022 42.322 38.460 -0.266 0.000 1.280 267 Y HN 0.066 8.445 8.280 0.166 0.000 0.474 268 G N -1.224 107.525 108.800 -0.085 0.000 2.503 268 G HA2 0.363 nan 3.960 nan 0.000 0.257 268 G HA3 0.363 nan 3.960 nan 0.000 0.257 268 G C -2.082 172.393 174.900 -0.709 0.000 1.214 268 G CA -0.682 44.257 45.100 -0.269 0.000 0.839 268 G HN -0.065 8.240 8.290 0.026 0.000 0.559 269 F N 0.532 119.939 119.950 -0.906 0.000 2.532 269 F HA 0.758 nan 4.527 nan 0.000 0.321 269 F C -1.128 174.019 175.800 -1.089 0.000 1.089 269 F CA -1.409 55.980 58.000 -1.018 0.000 0.926 269 F CB 4.188 42.178 39.000 -1.682 0.000 1.168 269 F HN 0.436 8.363 8.300 -0.622 0.000 0.459 270 Y N 1.443 121.343 120.300 -0.666 0.000 2.406 270 Y HA 0.373 nan 4.550 nan 0.000 0.340 270 Y C -0.420 175.196 175.900 -0.473 0.000 0.975 270 Y CA -1.406 56.305 58.100 -0.648 0.000 1.056 270 Y CB 3.091 40.844 38.460 -1.179 0.000 1.210 270 Y HN 0.901 8.812 8.280 -0.614 0.000 0.448 271 T N 7.906 122.455 114.554 -0.007 0.000 2.905 271 T HA -0.189 nan 4.350 nan 0.000 0.299 271 T C -0.517 174.310 174.700 0.212 0.000 1.024 271 T CA 1.820 63.991 62.100 0.118 0.000 1.151 271 T CB -0.069 68.894 68.868 0.159 0.000 0.987 271 T HN 0.510 8.770 8.240 0.032 0.000 0.535 272 H N 8.094 127.285 119.070 0.202 0.000 2.820 272 H HA 0.172 nan 4.556 nan 0.000 0.278 272 H C 0.205 175.698 175.328 0.275 0.000 1.142 272 H CA -0.937 55.326 56.048 0.358 0.000 1.346 272 H CB -0.018 29.941 29.762 0.328 0.000 1.438 272 H HN 0.226 8.710 8.280 0.339 0.000 0.473 273 V N 7.467 127.655 119.914 0.456 0.000 2.427 273 V HA -0.342 nan 4.120 nan 0.000 0.248 273 V C 1.832 178.160 176.094 0.389 0.000 1.051 273 V CA 4.159 66.678 62.300 0.366 0.000 1.048 273 V CB -0.531 31.472 31.823 0.300 0.000 0.666 273 V HN -0.007 8.405 8.190 0.370 0.000 0.456 274 F N -0.207 119.959 119.950 0.361 0.000 2.134 274 F HA -0.252 nan 4.527 nan 0.000 0.299 274 F C 1.470 177.384 175.800 0.190 0.000 1.097 274 F CA 3.005 61.159 58.000 0.257 0.000 1.264 274 F CB -0.115 39.033 39.000 0.248 0.000 1.001 274 F HN -0.498 8.183 8.300 0.635 0.000 0.479 275 R N -3.124 117.403 120.500 0.045 0.000 2.200 275 R HA -0.282 nan 4.340 nan 0.000 0.234 275 R C 0.955 177.185 176.300 -0.116 0.000 1.127 275 R CA 1.966 57.943 56.100 -0.204 0.000 0.989 275 R CB -0.157 29.982 30.300 -0.268 0.000 0.869 275 R HN -0.561 7.974 8.270 0.442 0.000 0.459 276 L N -4.654 116.580 121.223 0.019 0.000 3.069 276 L HA 0.330 nan 4.340 nan 0.000 0.271 276 L C 0.012 177.004 176.870 0.203 0.000 1.201 276 L CA -0.989 53.934 54.840 0.139 0.000 1.015 276 L CB 0.542 42.712 42.059 0.186 0.000 1.371 276 L HN -0.609 7.498 8.230 0.094 0.179 0.574 277 K N 1.695 122.115 120.400 0.033 0.000 2.148 277 K HA -0.346 nan 4.320 nan 0.000 0.204 277 K C 1.385 177.987 176.600 0.004 0.000 1.050 277 K CA 3.756 60.060 56.287 0.029 0.000 0.942 277 K CB -0.212 32.264 32.500 -0.040 0.000 0.724 277 K HN -0.387 7.620 8.250 -0.108 0.179 0.446 278 K N -1.349 119.034 120.400 -0.028 0.000 2.074 278 K HA -0.339 nan 4.320 nan 0.000 0.209 278 K C 2.239 178.870 176.600 0.051 0.000 1.048 278 K CA 3.141 59.423 56.287 -0.009 0.000 0.926 278 K CB -0.721 31.771 32.500 -0.012 0.000 0.713 278 K HN 0.126 8.304 8.250 -0.092 0.016 0.444 279 W N -0.336 120.948 121.300 -0.025 0.000 2.402 279 W HA -0.214 nan 4.660 nan 0.000 0.286 279 W C 1.439 177.923 176.519 -0.058 0.000 1.221 279 W CA 3.520 60.848 57.345 -0.028 0.000 1.257 279 W CB 0.097 29.577 29.460 0.032 0.000 1.120 279 W HN -0.684 7.691 8.180 0.335 0.006 0.551 280 I N -0.075 120.418 120.570 -0.128 0.000 2.163 280 I HA -0.693 nan 4.170 nan 0.000 0.240 280 I C 2.114 177.961 176.117 -0.450 0.000 1.081 280 I CA 4.075 65.147 61.300 -0.381 0.000 1.353 280 I CB -0.374 37.584 38.000 -0.069 0.000 1.054 280 I HN -0.678 7.493 8.210 0.154 0.132 0.407 281 Q N -1.198 118.443 119.800 -0.266 0.000 2.045 281 Q HA -0.400 nan 4.340 nan 0.000 0.206 281 Q C 2.232 178.049 176.000 -0.305 0.000 0.991 281 Q CA 2.838 58.496 55.803 -0.242 0.000 0.851 281 Q CB -0.813 27.843 28.738 -0.138 0.000 0.911 281 Q HN 0.301 8.473 8.270 -0.163 0.000 0.418 282 K N -0.118 120.102 120.400 -0.300 0.000 1.988 282 K HA -0.435 nan 4.320 nan 0.000 0.221 282 K C 2.403 178.746 176.600 -0.428 0.000 1.053 282 K CA 3.531 59.628 56.287 -0.316 0.000 0.959 282 K CB -0.097 32.245 32.500 -0.264 0.000 0.728 282 K HN -0.630 7.473 8.250 -0.245 0.000 0.447 283 V N -1.004 118.551 119.914 -0.600 0.000 2.278 283 V HA -0.429 nan 4.120 nan 0.000 0.251 283 V C 2.336 178.122 176.094 -0.514 0.000 1.062 283 V CA 4.197 66.151 62.300 -0.577 0.000 1.038 283 V CB -0.577 30.649 31.823 -0.996 0.000 0.646 283 V HN -0.395 7.335 8.190 -0.767 0.000 0.447 284 I N -1.981 118.172 120.570 -0.696 0.000 2.252 284 I HA -0.426 nan 4.170 nan 0.000 0.245 284 I C 1.161 177.100 176.117 -0.297 0.000 1.102 284 I CA 3.266 64.141 61.300 -0.710 0.000 1.385 284 I CB 0.258 37.790 38.000 -0.780 0.000 1.064 284 I HN -0.088 7.693 8.210 -0.700 0.009 0.414 285 D N -4.010 116.222 120.400 -0.279 0.000 2.427 285 D HA 0.010 nan 4.640 nan 0.000 0.224 285 D C 0.240 176.399 176.300 -0.234 0.000 1.157 285 D CA 0.266 54.154 54.000 -0.185 0.000 0.828 285 D CB -0.140 40.571 40.800 -0.148 0.000 0.974 285 D HN -0.178 7.994 8.370 -0.331 0.000 0.498 286 Q N -1.860 117.720 119.800 -0.367 0.000 2.462 286 Q HA 0.075 nan 4.340 nan 0.000 0.224 286 Q C -0.415 175.217 176.000 -0.613 0.000 0.911 286 Q CA 1.134 56.585 55.803 -0.588 0.000 0.925 286 Q CB 2.055 30.225 28.738 -0.947 0.000 1.063 286 Q HN -0.458 7.402 8.270 -0.376 0.185 0.572 287 F N 0.000 119.914 119.950 -0.061 0.000 2.286 287 F HA 0.000 nan 4.527 nan 0.000 0.279 287 F CA 0.000 58.035 58.000 0.058 0.000 1.383 287 F CB 0.000 39.042 39.000 0.070 0.000 1.145 287 F HN 0.000 8.161 8.300 -0.232 0.000 0.574