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 1g32_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 6.100 126.047 119.914 0.055 0.000 2.439 17 V HA 0.418 4.485 4.120 -0.088 0.000 0.282 17 V C 0.856 176.982 176.094 0.054 0.000 1.039 17 V CA -0.235 62.095 62.300 0.050 0.000 0.913 17 V CB 1.192 33.045 31.823 0.050 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.460 18 E N 1.619 121.845 120.200 0.043 0.000 2.791 18 E HA -0.182 4.115 4.350 -0.088 0.000 0.271 18 E C 0.639 177.266 176.600 0.045 0.000 1.044 18 E CA 1.028 57.453 56.400 0.042 0.000 0.814 18 E CB -1.242 28.487 29.700 0.048 0.000 1.400 18 E HN 0.993 nan 8.360 nan 0.000 0.423 19 G N -0.093 108.729 108.800 0.037 0.000 2.641 19 G HA2 0.675 4.582 3.960 -0.088 0.000 0.239 19 G HA3 0.675 4.582 3.960 -0.088 0.000 0.239 19 G C 0.027 174.936 174.900 0.014 0.000 1.402 19 G CA 0.435 45.553 45.100 0.028 0.000 1.046 19 G HN 0.370 nan 8.290 nan 0.000 0.565 20 S N -1.487 114.213 115.700 0.001 0.000 2.638 20 S HA 0.466 4.884 4.470 -0.088 0.000 0.274 20 S C -1.772 172.818 174.600 -0.017 0.000 1.157 20 S CA -0.880 57.319 58.200 -0.002 0.000 0.826 20 S CB 1.814 65.018 63.200 0.006 0.000 1.139 20 S HN 0.344 nan 8.310 nan 0.000 0.474 21 D N 1.710 122.106 120.400 -0.007 0.000 2.458 21 D HA 0.498 5.085 4.640 -0.088 0.000 0.243 21 D C 0.536 176.841 176.300 0.009 0.000 1.146 21 D CA 0.526 54.522 54.000 -0.007 0.000 0.877 21 D CB 0.746 41.562 40.800 0.027 0.000 1.176 21 D HN 0.859 nan 8.370 nan 0.000 0.461 22 A N 3.083 125.903 122.820 -0.000 0.000 2.425 22 A HA 0.160 4.427 4.320 -0.088 0.000 0.242 22 A C 0.597 178.247 177.584 0.110 0.000 1.077 22 A CA -0.272 51.772 52.037 0.013 0.000 0.781 22 A CB 0.292 19.267 19.000 -0.041 0.000 1.020 22 A HN 0.562 nan 8.150 nan 0.000 0.494 23 E N 0.034 120.240 120.200 0.011 0.000 2.349 23 E HA 0.308 4.605 4.350 -0.088 0.000 0.262 23 E C -0.775 175.774 176.600 -0.086 0.000 1.088 23 E CA -0.477 55.909 56.400 -0.024 0.000 0.899 23 E CB 0.674 30.346 29.700 -0.048 0.000 1.044 23 E HN 0.507 nan 8.360 nan 0.000 0.420 24 I N 1.581 122.047 120.570 -0.172 0.000 2.598 24 I HA 0.079 4.196 4.170 -0.088 0.000 0.284 24 I C 1.308 177.368 176.117 -0.095 0.000 1.140 24 I CA 1.321 62.490 61.300 -0.218 0.000 1.420 24 I CB 0.341 38.211 38.000 -0.217 0.000 1.387 24 I HN 0.785 nan 8.210 nan 0.000 0.553 25 G N 4.881 113.644 108.800 -0.061 0.000 2.162 25 G HA2 -0.354 3.553 3.960 -0.088 0.000 0.260 25 G HA3 -0.354 3.553 3.960 -0.088 0.000 0.260 25 G C 1.032 175.772 174.900 -0.267 0.000 0.976 25 G CA 0.545 45.566 45.100 -0.131 0.000 0.655 25 G HN 0.614 nan 8.290 nan 0.000 0.533 26 M N 0.106 119.552 119.600 -0.256 0.000 2.229 26 M HA 0.212 4.639 4.480 -0.088 0.000 0.264 26 M C 1.418 177.359 176.300 -0.598 0.000 1.063 26 M CA 1.984 57.081 55.300 -0.339 0.000 1.114 26 M CB 0.229 32.694 32.600 -0.225 0.000 1.387 26 M HN 0.375 nan 8.290 nan 0.000 0.420 27 S N 0.500 115.812 115.700 -0.648 0.000 2.235 27 S HA 0.333 4.750 4.470 -0.088 0.000 0.152 27 S C -1.950 172.026 174.600 -1.039 0.000 1.649 27 S CA -1.307 56.274 58.200 -1.031 0.000 1.277 27 S CB 0.562 63.410 63.200 -0.588 0.000 1.299 27 S HN 0.229 nan 8.310 nan 0.000 0.388 28 P HA 0.002 nan 4.420 nan 0.000 0.231 28 P C 0.572 177.667 177.300 -0.341 0.000 1.158 28 P CA 0.529 63.286 63.100 -0.571 0.000 0.763 28 P CB -0.316 31.129 31.700 -0.425 0.000 0.805 29 W N -1.212 120.074 121.300 -0.022 0.000 3.278 29 W HA 0.451 5.064 4.660 -0.079 0.000 0.308 29 W C 0.583 177.130 176.519 0.047 0.000 1.253 29 W CA -0.701 56.648 57.345 0.006 0.000 1.759 29 W CB -1.370 28.084 29.460 -0.009 0.000 1.093 29 W HN -0.174 nan 8.180 nan 0.000 0.648 30 Q N 2.151 121.947 119.800 -0.006 0.000 2.274 30 Q HA 0.298 4.586 4.340 -0.088 0.000 0.280 30 Q C -0.759 175.373 176.000 0.220 0.000 1.047 30 Q CA 0.350 56.209 55.803 0.094 0.000 0.907 30 Q CB 0.850 29.539 28.738 -0.082 0.000 1.171 30 Q HN 0.115 nan 8.270 nan 0.000 0.381 31 V N 5.560 125.643 119.914 0.280 0.000 2.735 31 V HA 0.436 4.504 4.120 -0.088 0.000 0.310 31 V C -0.484 175.832 176.094 0.370 0.000 1.061 31 V CA -0.856 61.619 62.300 0.292 0.000 0.913 31 V CB 1.950 33.912 31.823 0.232 0.000 1.005 31 V HN 0.915 nan 8.190 nan 0.000 0.428 32 M N 4.976 124.759 119.600 0.305 0.000 2.205 32 M HA 0.573 5.000 4.480 -0.088 0.000 0.344 32 M C -1.382 175.032 176.300 0.190 0.000 1.085 32 M CA -0.865 54.586 55.300 0.250 0.000 1.001 32 M CB 1.305 33.864 32.600 -0.068 0.000 1.626 32 M HN 0.623 nan 8.290 nan 0.000 0.442 33 L N 6.578 127.920 121.223 0.199 0.000 2.283 33 L HA 0.418 4.705 4.340 -0.088 0.000 0.287 33 L C -1.886 175.102 176.870 0.197 0.000 1.073 33 L CA 0.389 55.328 54.840 0.164 0.000 0.822 33 L CB 0.233 42.362 42.059 0.116 0.000 1.186 33 L HN 0.676 nan 8.230 nan 0.000 0.436 34 F N 5.285 125.239 119.950 0.006 0.000 2.436 34 F HA 0.532 5.018 4.527 -0.068 0.000 0.340 34 F C 0.613 176.405 175.800 -0.013 0.000 1.113 34 F CA -0.585 57.406 58.000 -0.015 0.000 1.022 34 F CB 0.887 39.867 39.000 -0.033 0.000 1.128 34 F HN 0.578 nan 8.300 nan 0.000 0.466 35 R N 1.855 122.014 120.500 -0.570 0.000 2.519 35 R HA 0.357 4.644 4.340 -0.088 0.000 0.244 35 R C -0.248 175.740 176.300 -0.519 0.000 1.241 35 R CA -0.570 55.280 56.100 -0.418 0.000 1.120 35 R CB 0.730 30.823 30.300 -0.345 0.000 1.333 35 R HN 0.674 nan 8.270 nan 0.000 0.587 36 S N 2.791 118.421 115.700 -0.116 0.000 2.589 36 S HA 0.057 4.474 4.470 -0.088 0.000 0.306 36 S C -1.790 172.751 174.600 -0.098 0.000 1.221 36 S CA -0.874 57.272 58.200 -0.092 0.000 1.159 36 S CB -0.081 63.085 63.200 -0.057 0.000 0.990 36 S HN 0.385 nan 8.310 nan 0.000 0.514 37 P HA 0.152 nan 4.420 nan 0.000 0.274 37 P C -0.693 176.479 177.300 -0.212 0.000 1.256 37 P CA -0.612 62.419 63.100 -0.116 0.000 0.795 37 P CB 0.574 32.221 31.700 -0.089 0.000 1.038 38 Q N 0.952 120.639 119.800 -0.188 0.000 2.307 38 Q HA 0.168 4.455 4.340 -0.088 0.000 0.261 38 Q C 0.153 175.878 176.000 -0.459 0.000 1.051 38 Q CA 0.362 55.952 55.803 -0.355 0.000 0.911 38 Q CB 0.302 29.104 28.738 0.105 0.000 1.227 38 Q HN 0.473 nan 8.270 nan 0.000 0.418 39 E N 1.508 121.116 120.200 -0.986 0.000 2.401 39 E HA 0.302 4.599 4.350 -0.088 0.000 0.280 39 E C -1.483 174.866 176.600 -0.419 0.000 1.039 39 E CA -1.073 55.053 56.400 -0.457 0.000 0.814 39 E CB 0.664 30.231 29.700 -0.221 0.000 1.275 39 E HN 0.258 nan 8.360 nan 0.000 0.448 40 L N 2.100 123.316 121.223 -0.011 0.000 2.418 40 L HA 0.139 4.426 4.340 -0.088 0.000 0.274 40 L C -0.361 176.527 176.870 0.030 0.000 1.135 40 L CA -0.028 54.872 54.840 0.101 0.000 0.870 40 L CB 0.697 42.835 42.059 0.132 0.000 1.154 40 L HN 0.800 nan 8.230 nan 0.000 0.462 41 L N 4.633 125.880 121.223 0.040 0.000 2.362 41 L HA 0.330 4.618 4.340 -0.088 0.000 0.204 41 L C 0.365 177.279 176.870 0.074 0.000 1.060 41 L CA 0.804 55.660 54.840 0.026 0.000 0.827 41 L CB 0.166 42.221 42.059 -0.006 0.000 1.027 41 L HN 0.786 nan 8.230 nan 0.000 0.474 42 c N -3.082 115.585 118.600 0.111 0.000 3.249 42 c HA 0.648 5.165 4.570 -0.088 0.000 0.350 42 c C 0.276 174.481 174.090 0.190 0.000 1.431 42 c CA -0.850 55.556 56.329 0.127 0.000 1.209 42 c CB 0.926 43.469 42.510 0.055 0.000 1.546 42 c HN 0.420 nan 8.230 nan 0.000 0.450 43 G N 0.046 108.961 108.800 0.191 0.000 2.511 43 G HA2 0.903 4.811 3.960 -0.088 0.000 0.316 43 G HA3 0.903 4.811 3.960 -0.088 0.000 0.316 43 G C -0.608 174.408 174.900 0.193 0.000 1.210 43 G CA 0.464 45.705 45.100 0.235 0.000 0.969 43 G HN 1.697 nan 8.290 nan 0.000 0.492 44 A N -0.806 122.143 122.820 0.216 0.000 2.483 44 A HA 0.878 5.145 4.320 -0.088 0.000 0.306 44 A C -0.462 177.260 177.584 0.230 0.000 1.137 44 A CA 0.199 52.358 52.037 0.202 0.000 0.626 44 A CB 0.955 20.069 19.000 0.188 0.000 1.352 44 A HN 2.211 nan 8.150 nan 0.000 0.508 45 S N -0.593 115.247 115.700 0.233 0.000 2.556 45 S HA 0.677 5.094 4.470 -0.088 0.000 0.271 45 S C -1.242 173.508 174.600 0.251 0.000 1.135 45 S CA -0.614 57.744 58.200 0.265 0.000 0.858 45 S CB 1.369 64.721 63.200 0.253 0.000 1.114 45 S HN 1.220 nan 8.310 nan 0.000 0.468 46 L N 3.386 124.775 121.223 0.276 0.000 2.278 46 L HA 0.457 4.745 4.340 -0.088 0.000 0.287 46 L C 0.646 177.637 176.870 0.201 0.000 1.072 46 L CA -0.556 54.430 54.840 0.243 0.000 0.819 46 L CB 0.785 42.984 42.059 0.233 0.000 1.176 46 L HN 0.956 nan 8.230 nan 0.000 0.435 47 I N 0.832 121.523 120.570 0.202 0.000 4.070 47 I HA 0.230 4.347 4.170 -0.088 0.000 0.328 47 I C 0.464 176.676 176.117 0.159 0.000 1.298 47 I CA -0.057 61.331 61.300 0.146 0.000 1.173 47 I CB 0.538 38.620 38.000 0.135 0.000 1.051 47 I HN 0.547 nan 8.210 nan 0.000 0.409 48 S N 0.287 116.136 115.700 0.248 0.000 2.683 48 S HA 0.169 4.586 4.470 -0.088 0.000 0.269 48 S C -0.148 174.693 174.600 0.402 0.000 1.165 48 S CA -0.038 58.351 58.200 0.315 0.000 0.840 48 S CB 0.817 64.208 63.200 0.319 0.000 1.169 48 S HN 0.245 nan 8.310 nan 0.000 0.490 49 D N 0.275 120.904 120.400 0.382 0.000 2.310 49 D HA -0.032 4.556 4.640 -0.088 0.000 0.212 49 D C 1.203 177.553 176.300 0.084 0.000 0.965 49 D CA 0.888 54.992 54.000 0.173 0.000 0.879 49 D CB -0.183 40.522 40.800 -0.160 0.000 0.921 49 D HN 0.543 nan 8.370 nan 0.000 0.510 50 R N -1.958 118.584 120.500 0.069 0.000 2.531 50 R HA 0.219 4.507 4.340 -0.088 0.000 0.316 50 R C -0.672 175.423 176.300 -0.341 0.000 0.955 50 R CA -0.396 55.618 56.100 -0.144 0.000 1.120 50 R CB 0.515 30.666 30.300 -0.249 0.000 1.361 50 R HN 0.099 nan 8.270 nan 0.000 0.534 51 W N 0.800 122.163 121.300 0.105 0.000 2.600 51 W HA 0.454 5.061 4.660 -0.087 0.000 0.325 51 W C -0.578 176.013 176.519 0.121 0.000 1.034 51 W CA -0.665 56.741 57.345 0.102 0.000 1.226 51 W CB 1.773 31.274 29.460 0.068 0.000 1.379 51 W HN -0.344 nan 8.180 nan 0.000 0.466 52 V N 5.215 125.338 119.914 0.348 0.000 2.495 52 V HA 0.440 4.507 4.120 -0.088 0.000 0.298 52 V C -0.719 175.557 176.094 0.304 0.000 1.031 52 V CA -1.034 61.431 62.300 0.275 0.000 0.871 52 V CB 1.474 33.416 31.823 0.198 0.000 0.988 52 V HN 0.362 nan 8.190 nan 0.000 0.432 53 L N 4.589 125.972 121.223 0.266 0.000 2.317 53 L HA 0.905 5.192 4.340 -0.088 0.000 0.281 53 L C -0.056 176.945 176.870 0.219 0.000 1.024 53 L CA 0.876 55.871 54.840 0.258 0.000 0.810 53 L CB 2.007 44.207 42.059 0.235 0.000 1.240 53 L HN 0.849 nan 8.230 nan 0.000 0.427 54 T N 2.637 117.312 114.554 0.201 0.000 2.665 54 T HA 0.771 5.068 4.350 -0.088 0.000 0.303 54 T C -1.515 173.238 174.700 0.087 0.000 1.334 54 T CA -0.055 62.126 62.100 0.135 0.000 1.011 54 T CB 1.034 69.962 68.868 0.099 0.000 1.573 54 T HN 0.869 nan 8.240 nan 0.000 0.492 55 A N 0.770 123.581 122.820 -0.016 0.000 2.328 55 A HA 0.715 4.982 4.320 -0.088 0.000 0.284 55 A C 1.535 178.993 177.584 -0.210 0.000 1.160 55 A CA 0.290 52.275 52.037 -0.087 0.000 0.818 55 A CB 0.265 19.177 19.000 -0.147 0.000 1.087 55 A HN 1.262 nan 8.150 nan 0.000 0.504 56 A N 1.606 124.267 122.820 -0.266 0.000 1.948 56 A HA -0.224 4.043 4.320 -0.088 0.000 0.220 56 A C 1.839 179.185 177.584 -0.397 0.000 1.177 56 A CA 1.993 53.743 52.037 -0.478 0.000 0.636 56 A CB -1.126 17.209 19.000 -1.108 0.000 0.815 56 A HN 1.136 nan 8.150 nan 0.000 0.449 57 H N -1.736 117.189 119.070 -0.243 0.000 2.518 57 H HA -0.116 4.387 4.556 -0.088 0.000 0.289 57 H C 1.829 177.167 175.328 0.017 0.000 1.051 57 H CA 1.450 57.507 56.048 0.015 0.000 1.280 57 H CB -0.725 29.121 29.762 0.140 0.000 1.380 57 H HN 0.439 nan 8.280 nan 0.000 0.566 58 c N 1.180 119.553 118.600 -0.378 0.000 2.446 58 c HA 0.183 4.700 4.570 -0.088 0.000 0.279 58 c C 1.519 175.564 174.090 -0.075 0.000 1.366 58 c CA -0.111 56.085 56.329 -0.222 0.000 1.763 58 c CB -0.728 41.642 42.510 -0.233 0.000 1.929 58 c HN 0.339 nan 8.230 nan 0.000 0.509 59 L N 0.214 121.395 121.223 -0.071 0.000 2.331 59 L HA 0.443 4.730 4.340 -0.088 0.000 0.268 59 L C 0.475 177.328 176.870 -0.028 0.000 1.015 59 L CA -0.158 54.658 54.840 -0.039 0.000 0.807 59 L CB 1.102 43.142 42.059 -0.031 0.000 1.293 59 L HN 0.079 nan 8.230 nan 0.000 0.451 60 T N -3.435 111.095 114.554 -0.041 0.000 2.943 60 T HA 0.292 4.590 4.350 -0.088 0.000 0.284 60 T C 0.671 175.345 174.700 -0.043 0.000 1.015 60 T CA -0.776 61.296 62.100 -0.045 0.000 1.042 60 T CB 1.910 70.751 68.868 -0.044 0.000 1.055 60 T HN 0.523 nan 8.240 nan 0.000 0.500 61 E N 1.395 121.563 120.200 -0.053 0.000 2.095 61 E HA -0.247 4.050 4.350 -0.088 0.000 0.212 61 E C 1.783 178.363 176.600 -0.033 0.000 1.044 61 E CA 2.122 58.493 56.400 -0.048 0.000 0.857 61 E CB -0.611 29.051 29.700 -0.064 0.000 0.764 61 E HN 0.753 nan 8.360 nan 0.000 0.462 62 N N 0.260 118.940 118.700 -0.034 0.000 2.519 62 N HA -0.104 4.583 4.740 -0.088 0.000 0.186 62 N C 0.429 175.924 175.510 -0.025 0.000 1.062 62 N CA 1.019 54.053 53.050 -0.027 0.000 0.910 62 N CB 0.099 38.569 38.487 -0.027 0.000 0.958 62 N HN 0.172 nan 8.380 nan 0.000 0.445 63 D N -0.398 119.985 120.400 -0.029 0.000 2.348 63 D HA 0.091 4.678 4.640 -0.088 0.000 0.211 63 D C 0.163 176.444 176.300 -0.032 0.000 0.998 63 D CA 0.484 54.463 54.000 -0.035 0.000 0.873 63 D CB 0.372 41.147 40.800 -0.042 0.000 0.925 63 D HN 0.234 nan 8.370 nan 0.000 0.524 64 L N -0.255 120.959 121.223 -0.014 0.000 2.286 64 L HA 0.561 4.849 4.340 -0.088 0.000 0.265 64 L C -0.803 176.093 176.870 0.043 0.000 1.012 64 L CA -1.044 53.801 54.840 0.008 0.000 0.818 64 L CB 1.668 43.734 42.059 0.012 0.000 1.337 64 L HN -0.267 nan 8.230 nan 0.000 0.438 65 L N 0.632 121.910 121.223 0.093 0.000 2.445 65 L HA 0.560 4.848 4.340 -0.088 0.000 0.262 65 L C -0.949 176.005 176.870 0.140 0.000 0.974 65 L CA -0.279 54.634 54.840 0.122 0.000 0.822 65 L CB 2.416 44.589 42.059 0.190 0.000 1.339 65 L HN 0.172 nan 8.230 nan 0.000 0.409 66 V N 4.201 124.174 119.914 0.099 0.000 2.347 66 V HA 0.529 4.596 4.120 -0.088 0.000 0.280 66 V C -0.157 175.982 176.094 0.074 0.000 1.021 66 V CA -0.601 61.758 62.300 0.100 0.000 0.847 66 V CB 1.477 33.353 31.823 0.089 0.000 0.990 66 V HN 0.595 nan 8.190 nan 0.000 0.444 67 R N 6.058 126.592 120.500 0.057 0.000 2.239 67 R HA 0.618 4.905 4.340 -0.088 0.000 0.332 67 R C -0.942 175.387 176.300 0.049 0.000 0.988 67 R CA -0.339 55.759 56.100 -0.004 0.000 0.859 67 R CB 1.323 31.533 30.300 -0.150 0.000 1.148 67 R HN 0.583 nan 8.270 nan 0.000 0.482 68 I N 0.681 121.294 120.570 0.072 0.000 2.525 68 I HA 0.378 4.496 4.170 -0.088 0.000 0.301 68 I C 1.141 177.319 176.117 0.103 0.000 0.992 68 I CA -0.335 61.035 61.300 0.117 0.000 1.162 68 I CB 1.954 40.035 38.000 0.135 0.000 1.332 68 I HN 0.866 nan 8.210 nan 0.000 0.458 69 G N 3.366 112.246 108.800 0.134 0.000 2.141 69 G HA2 -0.225 3.683 3.960 -0.088 0.000 0.242 69 G HA3 -0.225 3.683 3.960 -0.088 0.000 0.242 69 G C 0.172 175.134 174.900 0.104 0.000 0.982 69 G CA -0.325 44.855 45.100 0.134 0.000 0.662 69 G HN 0.593 nan 8.290 nan 0.000 0.527 70 K N -1.198 119.291 120.400 0.149 0.000 2.138 70 K HA 0.569 4.836 4.320 -0.088 0.000 0.251 70 K C 0.790 177.620 176.600 0.384 0.000 1.015 70 K CA 0.001 56.384 56.287 0.159 0.000 0.917 70 K CB 0.965 33.462 32.500 -0.004 0.000 1.021 70 K HN 0.367 nan 8.250 nan 0.000 0.485 71 H N -0.591 118.603 119.070 0.206 0.000 1.855 71 H HA 0.099 4.589 4.556 -0.110 0.000 0.178 71 H C 0.104 175.637 175.328 0.341 0.000 0.923 71 H CA 0.229 56.421 56.048 0.241 0.000 0.993 71 H CB 0.185 29.976 29.762 0.049 0.000 1.078 71 H HN 0.477 nan 8.280 nan 0.000 0.349 72 S N 0.810 116.571 115.700 0.102 0.000 2.572 72 S HA 0.082 4.499 4.470 -0.088 0.000 0.279 72 S C 1.463 175.976 174.600 -0.145 0.000 1.341 72 S CA -0.107 58.084 58.200 -0.015 0.000 1.043 72 S CB 0.938 64.120 63.200 -0.031 0.000 0.887 72 S HN 0.548 nan 8.310 nan 0.000 0.516 73 R N 1.474 121.876 120.500 -0.163 0.000 2.051 73 R HA -0.052 4.235 4.340 -0.088 0.000 0.225 73 R C 2.078 178.167 176.300 -0.351 0.000 1.155 73 R CA 2.035 57.872 56.100 -0.438 0.000 0.945 73 R CB -0.968 29.274 30.300 -0.097 0.000 0.840 73 R HN 0.871 nan 8.270 nan 0.000 0.432 74 T N -1.708 112.747 114.554 -0.165 0.000 3.057 74 T HA 0.192 4.490 4.350 -0.088 0.000 0.254 74 T C 0.584 175.225 174.700 -0.099 0.000 1.094 74 T CA -0.184 61.852 62.100 -0.107 0.000 1.088 74 T CB 0.050 68.897 68.868 -0.035 0.000 0.934 74 T HN 0.064 nan 8.240 nan 0.000 0.497 75 R N 0.933 121.372 120.500 -0.102 0.000 2.357 75 R HA 0.504 4.791 4.340 -0.088 0.000 0.296 75 R C -0.171 176.079 176.300 -0.084 0.000 1.052 75 R CA -0.762 55.297 56.100 -0.067 0.000 0.988 75 R CB 0.313 30.581 30.300 -0.053 0.000 1.025 75 R HN 0.320 nan 8.270 nan 0.000 0.469 76 Y N 2.025 122.240 120.300 -0.140 0.000 2.557 76 Y HA 0.327 4.848 4.550 -0.049 0.000 0.436 76 Y C -0.155 175.676 175.900 -0.116 0.000 1.403 76 Y CA -0.268 57.741 58.100 -0.152 0.000 1.960 76 Y CB 0.732 39.115 38.460 -0.128 0.000 1.785 76 Y HN 0.408 nan 8.280 nan 0.000 0.640 77 R N 0.640 120.747 120.500 -0.655 0.000 2.563 77 R HA 0.208 4.496 4.340 -0.088 0.000 0.262 77 R C -0.673 175.484 176.300 -0.239 0.000 1.128 77 R CA -0.085 55.776 56.100 -0.397 0.000 0.969 77 R CB 1.036 31.272 30.300 -0.107 0.000 1.251 77 R HN 0.961 nan 8.270 nan 0.000 0.442 78 N N 0.653 119.260 118.700 -0.155 0.000 2.936 78 N HA -0.254 4.433 4.740 -0.088 0.000 0.236 78 N C 0.441 175.890 175.510 -0.101 0.000 0.930 78 N CA 1.303 54.302 53.050 -0.086 0.000 0.966 78 N CB -0.713 37.738 38.487 -0.060 0.000 1.090 78 N HN 0.484 nan 8.380 nan 0.000 0.592 79 I N 0.404 120.860 120.570 -0.190 0.000 3.534 79 I HA 0.013 4.131 4.170 -0.088 0.000 0.251 79 I C 1.131 177.179 176.117 -0.116 0.000 1.136 79 I CA -0.063 61.110 61.300 -0.211 0.000 1.475 79 I CB 0.075 37.820 38.000 -0.426 0.000 1.526 79 I HN 0.160 nan 8.210 nan 0.000 0.454 80 E N 3.013 123.104 120.200 -0.182 0.000 2.371 80 E HA 0.306 4.603 4.350 -0.088 0.000 0.257 80 E C -0.774 175.803 176.600 -0.039 0.000 1.134 80 E CA -0.434 55.905 56.400 -0.102 0.000 0.919 80 E CB 0.937 30.539 29.700 -0.164 0.000 1.025 80 E HN 0.112 nan 8.360 nan 0.000 0.438 81 K N 1.805 122.218 120.400 0.022 0.000 2.443 81 K HA 0.418 4.685 4.320 -0.088 0.000 0.252 81 K C -0.985 175.648 176.600 0.055 0.000 0.933 81 K CA -0.531 55.788 56.287 0.052 0.000 0.792 81 K CB 1.724 34.263 32.500 0.065 0.000 1.185 81 K HN 0.482 nan 8.250 nan 0.000 0.425 82 I N 2.250 122.858 120.570 0.063 0.000 2.339 82 I HA 0.243 4.360 4.170 -0.088 0.000 0.290 82 I C -0.250 175.891 176.117 0.040 0.000 0.994 82 I CA -0.440 60.888 61.300 0.047 0.000 1.191 82 I CB 1.746 39.773 38.000 0.044 0.000 1.343 82 I HN 0.471 nan 8.210 nan 0.000 0.458 83 S N 6.724 122.448 115.700 0.040 0.000 2.621 83 S HA 0.679 5.096 4.470 -0.088 0.000 0.302 83 S C -0.283 174.330 174.600 0.023 0.000 1.093 83 S CA -0.863 57.353 58.200 0.026 0.000 1.017 83 S CB 1.967 65.182 63.200 0.025 0.000 1.077 83 S HN 0.456 nan 8.310 nan 0.000 0.517 84 M N 1.833 121.436 119.600 0.005 0.000 2.478 84 M HA 0.472 4.899 4.480 -0.088 0.000 0.327 84 M C -1.086 175.203 176.300 -0.018 0.000 1.187 84 M CA -0.586 54.714 55.300 -0.001 0.000 1.022 84 M CB 0.804 33.399 32.600 -0.009 0.000 1.629 84 M HN 0.357 nan 8.290 nan 0.000 0.461 85 L N 1.333 122.544 121.223 -0.021 0.000 2.276 85 L HA 0.250 4.537 4.340 -0.088 0.000 0.286 85 L C 1.178 178.012 176.870 -0.061 0.000 1.061 85 L CA -0.114 54.701 54.840 -0.041 0.000 0.807 85 L CB 0.806 42.847 42.059 -0.030 0.000 1.177 85 L HN 0.861 nan 8.230 nan 0.000 0.429 86 E N 2.390 122.540 120.200 -0.084 0.000 2.086 86 E HA -0.037 4.260 4.350 -0.088 0.000 0.190 86 E C 0.123 176.663 176.600 -0.101 0.000 0.975 86 E CA 0.791 57.142 56.400 -0.081 0.000 0.813 86 E CB 0.617 30.265 29.700 -0.087 0.000 0.768 86 E HN 0.473 nan 8.360 nan 0.000 0.457 87 K N -0.223 120.101 120.400 -0.128 0.000 2.562 87 K HA 0.412 4.679 4.320 -0.088 0.000 0.267 87 K C -1.850 174.581 176.600 -0.282 0.000 0.938 87 K CA -0.390 55.744 56.287 -0.255 0.000 0.840 87 K CB 1.454 33.745 32.500 -0.349 0.000 1.390 87 K HN -0.015 nan 8.250 nan 0.000 0.428 88 I N 3.641 123.970 120.570 -0.402 0.000 2.441 88 I HA 0.425 4.542 4.170 -0.088 0.000 0.295 88 I C -1.055 174.812 176.117 -0.416 0.000 0.994 88 I CA -0.898 60.275 61.300 -0.211 0.000 1.144 88 I CB 1.281 39.225 38.000 -0.094 0.000 1.314 88 I HN 0.533 nan 8.210 nan 0.000 0.445 89 Y N 6.131 126.564 120.300 0.221 0.000 2.338 89 Y HA 0.570 5.067 4.550 -0.089 0.000 0.333 89 Y C -0.279 175.879 175.900 0.430 0.000 0.968 89 Y CA -0.580 57.705 58.100 0.308 0.000 1.123 89 Y CB 1.536 40.206 38.460 0.349 0.000 1.165 89 Y HN 0.294 nan 8.280 nan 0.000 0.452 90 I N 3.025 123.847 120.570 0.420 0.000 2.441 90 I HA 0.205 4.322 4.170 -0.088 0.000 0.295 90 I C 0.134 176.306 176.117 0.092 0.000 0.994 90 I CA -1.036 60.396 61.300 0.219 0.000 1.144 90 I CB 1.168 39.237 38.000 0.115 0.000 1.314 90 I HN 0.624 nan 8.210 nan 0.000 0.445 91 H N 8.214 126.994 119.070 -0.484 0.000 3.167 91 H HA -0.004 4.499 4.556 -0.088 0.000 0.306 91 H C -1.568 173.631 175.328 -0.214 0.000 0.965 91 H CA -0.598 54.934 56.048 -0.860 0.000 1.408 91 H CB 1.190 30.390 29.762 -0.936 0.000 1.406 91 H HN 0.369 nan 8.280 nan 0.000 0.576 92 P HA -0.126 nan 4.420 nan 0.000 0.221 92 P C 0.486 177.852 177.300 0.110 0.000 1.145 92 P CA 1.285 64.380 63.100 -0.008 0.000 0.795 92 P CB 0.248 31.932 31.700 -0.027 0.000 0.775 93 R N -1.747 118.932 120.500 0.298 0.000 2.546 93 R HA 0.128 4.415 4.340 -0.088 0.000 0.320 93 R C 0.287 176.677 176.300 0.150 0.000 1.021 93 R CA -0.696 55.532 56.100 0.213 0.000 1.088 93 R CB -0.316 30.092 30.300 0.181 0.000 1.278 93 R HN 0.141 nan 8.270 nan 0.000 0.557 94 Y N 2.190 122.536 120.300 0.077 0.000 2.721 94 Y HA -0.022 4.476 4.550 -0.087 0.000 0.329 94 Y C -0.312 175.591 175.900 0.005 0.000 1.211 94 Y CA -0.698 57.409 58.100 0.013 0.000 1.512 94 Y CB 0.136 38.641 38.460 0.075 0.000 1.249 94 Y HN -0.078 nan 8.280 nan 0.000 0.549 95 N N 8.227 126.698 118.700 -0.383 0.000 2.626 95 N HA 0.140 4.827 4.740 -0.088 0.000 0.242 95 N C -0.809 174.303 175.510 -0.663 0.000 1.005 95 N CA -0.858 51.859 53.050 -0.555 0.000 0.905 95 N CB 0.089 38.378 38.487 -0.330 0.000 1.128 95 N HN 0.706 nan 8.380 nan 0.000 0.512 96 W N 4.042 124.882 121.300 -0.766 0.000 2.708 96 W HA 0.304 4.911 4.660 -0.087 0.000 0.440 96 W C 0.743 177.089 176.519 -0.289 0.000 0.688 96 W CA -0.622 56.408 57.345 -0.525 0.000 2.213 96 W CB -0.547 28.633 29.460 -0.466 0.000 1.209 96 W HN 0.594 nan 8.180 nan 0.000 0.783 97 E N 3.084 123.082 120.200 -0.336 0.000 2.246 97 E HA -0.352 3.945 4.350 -0.088 0.000 0.232 97 E C 0.892 177.339 176.600 -0.254 0.000 1.087 97 E CA 2.961 59.212 56.400 -0.249 0.000 0.964 97 E CB -0.115 29.456 29.700 -0.216 0.000 0.827 97 E HN 0.465 nan 8.360 nan 0.000 0.476 98 N N -1.317 117.224 118.700 -0.265 0.000 2.301 98 N HA 0.063 4.751 4.740 -0.088 0.000 0.247 98 N C -0.024 175.305 175.510 -0.301 0.000 1.347 98 N CA 0.023 52.878 53.050 -0.324 0.000 0.844 98 N CB -0.116 38.192 38.487 -0.297 0.000 1.332 98 N HN 0.283 nan 8.380 nan 0.000 0.494 99 L N -0.130 120.985 121.223 -0.180 0.000 3.608 99 L HA -0.226 4.061 4.340 -0.088 0.000 0.422 99 L C -0.724 176.207 176.870 0.102 0.000 1.260 99 L CA 0.593 55.447 54.840 0.024 0.000 0.889 99 L CB -1.345 40.720 42.059 0.010 0.000 1.821 99 L HN 0.298 nan 8.230 nan 0.000 0.884 100 D N 1.040 121.445 120.400 0.008 0.000 2.345 100 D HA 0.328 4.915 4.640 -0.088 0.000 0.247 100 D C 0.794 177.138 176.300 0.073 0.000 1.108 100 D CA 0.173 54.191 54.000 0.030 0.000 0.894 100 D CB 0.532 41.304 40.800 -0.046 0.000 1.203 100 D HN 0.195 nan 8.370 nan 0.000 0.430 101 R N 1.675 122.187 120.500 0.019 0.000 3.267 101 R HA -0.203 4.084 4.340 -0.088 0.000 0.254 101 R C -0.811 175.513 176.300 0.040 0.000 0.993 101 R CA 0.384 56.413 56.100 -0.118 0.000 0.670 101 R CB -1.611 28.431 30.300 -0.430 0.000 1.125 101 R HN 0.417 nan 8.270 nan 0.000 0.434 102 D N 1.405 121.888 120.400 0.138 0.000 2.551 102 D HA 0.324 4.912 4.640 -0.088 0.000 0.223 102 D C -0.226 176.075 176.300 0.003 0.000 1.144 102 D CA 0.147 54.218 54.000 0.118 0.000 1.025 102 D CB 0.127 41.093 40.800 0.277 0.000 1.085 102 D HN 0.391 nan 8.370 nan 0.000 0.506 103 I N 1.029 121.530 120.570 -0.115 0.000 2.752 103 I HA 0.674 4.792 4.170 -0.088 0.000 0.295 103 I C -1.765 174.330 176.117 -0.036 0.000 1.219 103 I CA -0.625 60.665 61.300 -0.017 0.000 1.030 103 I CB 1.767 39.809 38.000 0.071 0.000 1.259 103 I HN 0.259 nan 8.210 nan 0.000 0.423 104 A N 7.098 130.027 122.820 0.182 0.000 2.574 104 A HA 0.798 5.065 4.320 -0.088 0.000 0.297 104 A C -2.080 175.786 177.584 0.469 0.000 1.062 104 A CA -0.500 51.741 52.037 0.340 0.000 0.686 104 A CB 1.643 20.724 19.000 0.135 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.403 105 L N 1.401 122.987 121.223 0.606 0.000 2.334 105 L HA 0.716 5.003 4.340 -0.088 0.000 0.276 105 L C -0.437 176.769 176.870 0.560 0.000 1.014 105 L CA -0.340 54.829 54.840 0.549 0.000 0.815 105 L CB 1.996 44.331 42.059 0.460 0.000 1.268 105 L HN 0.762 nan 8.230 nan 0.000 0.428 106 M N 3.343 123.222 119.600 0.465 0.000 2.263 106 M HA 0.380 4.807 4.480 -0.088 0.000 0.295 106 M C -0.820 175.516 176.300 0.060 0.000 1.028 106 M CA -0.473 54.978 55.300 0.252 0.000 0.921 106 M CB 2.373 35.060 32.600 0.145 0.000 1.601 106 M HN 0.350 nan 8.290 nan 0.000 0.440 107 K N 4.155 124.440 120.400 -0.192 0.000 2.211 107 K HA 0.576 4.843 4.320 -0.088 0.000 0.275 107 K C -1.113 175.287 176.600 -0.333 0.000 1.024 107 K CA -0.439 55.426 56.287 -0.703 0.000 0.887 107 K CB 0.889 32.889 32.500 -0.833 0.000 1.084 107 K HN 0.713 nan 8.250 nan 0.000 0.463 108 L N 4.544 125.586 121.223 -0.303 0.000 2.436 108 L HA 0.142 4.429 4.340 -0.088 0.000 0.265 108 L C 1.555 178.339 176.870 -0.144 0.000 1.168 108 L CA -0.266 54.483 54.840 -0.152 0.000 0.815 108 L CB 0.654 42.657 42.059 -0.093 0.000 1.109 108 L HN 0.713 nan 8.230 nan 0.000 0.462 109 K N 1.159 121.507 120.400 -0.087 0.000 2.063 109 K HA -0.120 4.147 4.320 -0.088 0.000 0.208 109 K C 0.001 176.563 176.600 -0.065 0.000 1.048 109 K CA 1.467 57.713 56.287 -0.069 0.000 0.928 109 K CB 0.024 32.497 32.500 -0.044 0.000 0.713 109 K HN 0.555 nan 8.250 nan 0.000 0.442 110 K N 0.270 120.633 120.400 -0.060 0.000 2.527 110 K HA 0.332 4.600 4.320 -0.088 0.000 0.260 110 K C -3.061 173.503 176.600 -0.059 0.000 0.937 110 K CA -2.104 54.150 56.287 -0.055 0.000 0.826 110 K CB 1.737 34.214 32.500 -0.039 0.000 1.359 110 K HN -0.279 nan 8.250 nan 0.000 0.434 111 P HA -0.114 nan 4.420 nan 0.000 0.264 111 P C -0.194 177.058 177.300 -0.080 0.000 1.183 111 P CA -0.333 62.719 63.100 -0.080 0.000 0.763 111 P CB 0.786 32.426 31.700 -0.101 0.000 0.807 112 V N 2.811 122.686 119.914 -0.066 0.000 2.567 112 V HA 0.508 4.575 4.120 -0.088 0.000 0.289 112 V C 0.086 176.094 176.094 -0.145 0.000 1.049 112 V CA -0.606 61.677 62.300 -0.030 0.000 0.969 112 V CB 1.088 32.960 31.823 0.082 0.000 0.995 112 V HN 0.764 nan 8.190 nan 0.000 0.471 113 A N 6.375 129.146 122.820 -0.081 0.000 2.328 113 A HA 0.669 4.936 4.320 -0.088 0.000 0.284 113 A C -0.473 177.141 177.584 0.049 0.000 1.160 113 A CA -0.388 51.572 52.037 -0.129 0.000 0.818 113 A CB 0.005 18.976 19.000 -0.048 0.000 1.087 113 A HN 0.665 nan 8.150 nan 0.000 0.504 114 F N 1.653 121.620 119.950 0.030 0.000 2.406 114 F HA 0.514 4.987 4.527 -0.092 0.000 0.327 114 F C 1.322 177.150 175.800 0.048 0.000 1.153 114 F CA -0.049 57.976 58.000 0.043 0.000 1.218 114 F CB 0.940 39.959 39.000 0.030 0.000 1.215 114 F HN 0.776 nan 8.300 nan 0.000 0.570 115 S N -0.546 115.303 115.700 0.250 0.000 2.800 115 S HA 0.328 4.745 4.470 -0.088 0.000 0.293 115 S C -0.034 174.518 174.600 -0.081 0.000 1.209 115 S CA -0.741 57.508 58.200 0.081 0.000 0.884 115 S CB 1.160 64.423 63.200 0.106 0.000 1.244 115 S HN 0.337 nan 8.310 nan 0.000 0.540 116 D N -0.029 120.144 120.400 -0.377 0.000 2.348 116 D HA 0.108 4.695 4.640 -0.088 0.000 0.216 116 D C 0.557 176.395 176.300 -0.770 0.000 0.970 116 D CA 1.228 54.845 54.000 -0.638 0.000 0.889 116 D CB -0.252 39.999 40.800 -0.915 0.000 0.912 116 D HN 0.572 nan 8.370 nan 0.000 0.524 117 Y N -0.666 119.620 120.300 -0.022 0.000 2.430 117 Y HA 0.369 4.890 4.550 -0.048 0.000 0.248 117 Y C 0.732 176.615 175.900 -0.028 0.000 1.108 117 Y CA -0.314 57.755 58.100 -0.051 0.000 1.264 117 Y CB 0.830 39.266 38.460 -0.039 0.000 1.172 117 Y HN -0.199 nan 8.280 nan 0.000 0.520 118 I N 0.599 121.232 120.570 0.104 0.000 2.439 118 I HA 0.375 4.493 4.170 -0.088 0.000 0.283 118 I C -1.258 174.909 176.117 0.084 0.000 1.023 118 I CA -0.491 60.892 61.300 0.138 0.000 1.100 118 I CB 1.529 39.673 38.000 0.241 0.000 1.238 118 I HN 0.063 nan 8.210 nan 0.000 0.445 119 H N 7.044 126.016 119.070 -0.163 0.000 3.123 119 H HA 0.368 4.870 4.556 -0.090 0.000 0.346 119 H C -2.900 172.336 175.328 -0.152 0.000 1.138 119 H CA -0.930 54.883 56.048 -0.392 0.000 1.273 119 H CB 3.060 32.693 29.762 -0.215 0.000 1.926 119 H HN 0.227 nan 8.280 nan 0.000 0.524 120 P HA 0.095 nan 4.420 nan 0.000 0.274 120 P C -0.666 176.698 177.300 0.108 0.000 1.231 120 P CA -0.260 62.780 63.100 -0.099 0.000 0.790 120 P CB 1.842 33.393 31.700 -0.250 0.000 0.951 121 V N 2.705 122.587 119.914 -0.055 0.000 2.713 121 V HA 0.260 4.327 4.120 -0.088 0.000 0.307 121 V C 0.003 175.902 176.094 -0.326 0.000 1.052 121 V CA -0.487 61.492 62.300 -0.534 0.000 0.967 121 V CB 1.420 32.580 31.823 -1.105 0.000 1.019 121 V HN 0.715 nan 8.190 nan 0.000 0.459 122 C N 5.367 124.409 119.300 -0.430 0.000 2.534 122 C HA 0.487 4.895 4.460 -0.088 0.000 0.385 122 C C 0.176 175.082 174.990 -0.139 0.000 1.264 122 C CA -0.859 57.944 59.018 -0.358 0.000 2.342 122 C CB 0.056 27.304 27.740 -0.820 0.000 2.564 122 C HN 0.696 nan 8.230 nan 0.000 0.603 123 L N 4.407 125.654 121.223 0.041 0.000 2.309 123 L HA 0.410 4.698 4.340 -0.088 0.000 0.282 123 L C -1.828 175.255 176.870 0.355 0.000 1.036 123 L CA -1.360 53.588 54.840 0.181 0.000 0.806 123 L CB 1.488 43.631 42.059 0.139 0.000 1.220 123 L HN 0.472 nan 8.230 nan 0.000 0.429 124 P HA 0.086 nan 4.420 nan 0.000 0.271 124 P C -1.484 175.931 177.300 0.191 0.000 1.218 124 P CA -0.371 62.874 63.100 0.242 0.000 0.780 124 P CB 0.865 32.639 31.700 0.122 0.000 0.901 125 D N 0.431 120.819 120.400 -0.021 0.000 2.387 125 D HA 0.251 4.838 4.640 -0.088 0.000 0.255 125 D C 1.496 177.502 176.300 -0.491 0.000 1.081 125 D CA -0.965 53.003 54.000 -0.054 0.000 0.994 125 D CB 1.000 41.783 40.800 -0.029 0.000 1.127 125 D HN 0.214 nan 8.370 nan 0.000 0.513 126 R N -0.200 119.955 120.500 -0.575 0.000 2.113 126 R HA -0.263 4.024 4.340 -0.088 0.000 0.244 126 R C 1.259 177.222 176.300 -0.562 0.000 1.142 126 R CA 1.836 57.397 56.100 -0.897 0.000 0.953 126 R CB -0.109 30.027 30.300 -0.273 0.000 0.860 126 R HN 0.541 nan 8.270 nan 0.000 0.438 127 E N -0.155 119.846 120.200 -0.330 0.000 2.072 127 E HA -0.045 4.252 4.350 -0.088 0.000 0.191 127 E C 0.345 176.776 176.600 -0.282 0.000 0.985 127 E CA 1.144 57.396 56.400 -0.246 0.000 0.801 127 E CB -0.163 29.438 29.700 -0.165 0.000 0.750 127 E HN 0.205 nan 8.360 nan 0.000 0.452 128 T N 1.546 115.894 114.554 -0.343 0.000 2.793 128 T HA 0.163 4.460 4.350 -0.088 0.000 0.289 128 T C 0.900 175.383 174.700 -0.362 0.000 0.956 128 T CA 0.473 62.331 62.100 -0.403 0.000 1.177 128 T CB 0.080 68.564 68.868 -0.640 0.000 0.897 128 T HN 0.217 nan 8.240 nan 0.000 0.533 129 L N 1.192 122.329 121.223 -0.143 0.000 2.346 129 L HA -0.128 4.159 4.340 -0.088 0.000 0.468 129 L C 0.636 177.386 176.870 -0.200 0.000 0.714 129 L CA 0.131 54.942 54.840 -0.047 0.000 3.079 129 L CB -1.002 41.035 42.059 -0.036 0.000 0.758 129 L HN 0.423 nan 8.230 nan 0.000 0.731 130 L N 2.989 124.034 121.223 -0.297 0.000 2.416 130 L HA 0.223 4.510 4.340 -0.088 0.000 0.243 130 L C 0.469 177.090 176.870 -0.415 0.000 1.373 130 L CA 1.423 56.022 54.840 -0.402 0.000 1.227 130 L CB -0.660 41.140 42.059 -0.431 0.000 1.428 130 L HN 0.152 nan 8.230 nan 0.000 0.425 131 Q N 0.955 120.446 119.800 -0.516 0.000 2.375 131 Q HA 0.675 4.962 4.340 -0.088 0.000 0.271 131 Q C -0.127 175.640 176.000 -0.389 0.000 1.074 131 Q CA -0.956 54.515 55.803 -0.554 0.000 0.808 131 Q CB 1.932 30.103 28.738 -0.945 0.000 1.327 131 Q HN 0.450 nan 8.270 nan 0.000 0.441 132 A N 0.824 123.494 122.820 -0.249 0.000 2.546 132 A HA 0.401 4.668 4.320 -0.088 0.000 0.243 132 A C 1.207 178.766 177.584 -0.041 0.000 1.063 132 A CA 1.258 53.214 52.037 -0.136 0.000 0.757 132 A CB -0.665 18.267 19.000 -0.112 0.000 0.991 132 A HN 1.059 nan 8.150 nan 0.000 0.503 133 G N 0.932 109.745 108.800 0.021 0.000 2.308 133 G HA2 -0.227 3.680 3.960 -0.088 0.000 0.221 133 G HA3 -0.227 3.680 3.960 -0.088 0.000 0.221 133 G C 0.133 175.153 174.900 0.200 0.000 1.032 133 G CA 0.251 45.414 45.100 0.104 0.000 0.623 133 G HN 0.795 nan 8.290 nan 0.000 0.506 134 Y N 2.328 122.591 120.300 -0.062 0.000 2.511 134 Y HA 0.505 5.002 4.550 -0.088 0.000 0.332 134 Y C 1.214 177.094 175.900 -0.033 0.000 1.177 134 Y CA -0.327 57.739 58.100 -0.057 0.000 1.422 134 Y CB 0.553 38.965 38.460 -0.080 0.000 1.271 134 Y HN 0.153 nan 8.280 nan 0.000 0.550 135 K N 1.861 122.297 120.400 0.060 0.000 2.143 135 K HA 0.612 4.879 4.320 -0.088 0.000 0.272 135 K C 0.368 176.954 176.600 -0.024 0.000 1.001 135 K CA -0.464 55.835 56.287 0.021 0.000 0.915 135 K CB 1.261 33.750 32.500 -0.018 0.000 1.047 135 K HN 0.868 nan 8.250 nan 0.000 0.458 136 G N 1.155 109.866 108.800 -0.149 0.000 2.735 136 G HA2 0.523 4.431 3.960 -0.088 0.000 0.301 136 G HA3 0.523 4.431 3.960 -0.088 0.000 0.301 136 G C -1.347 173.150 174.900 -0.671 0.000 1.279 136 G CA -0.630 44.053 45.100 -0.695 0.000 1.019 136 G HN 0.521 nan 8.290 nan 0.000 0.497 137 R N -0.479 119.611 120.500 -0.682 0.000 2.561 137 R HA 0.607 4.894 4.340 -0.088 0.000 0.297 137 R C -1.569 174.559 176.300 -0.288 0.000 0.969 137 R CA -0.420 55.501 56.100 -0.299 0.000 0.879 137 R CB 2.025 32.313 30.300 -0.021 0.000 1.178 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.232 123.072 119.914 -0.123 0.000 2.555 138 V HA 0.561 4.629 4.120 -0.088 0.000 0.302 138 V C -0.242 175.854 176.094 0.004 0.000 1.038 138 V CA -0.632 61.684 62.300 0.027 0.000 0.887 138 V CB 1.910 33.841 31.823 0.180 0.000 0.991 138 V HN 1.003 nan 8.190 nan 0.000 0.434 139 T N 0.416 114.968 114.554 -0.003 0.000 2.903 139 T HA 0.966 5.263 4.350 -0.088 0.000 0.299 139 T C -0.208 174.402 174.700 -0.150 0.000 1.093 139 T CA -0.305 61.727 62.100 -0.113 0.000 1.002 139 T CB 2.178 70.939 68.868 -0.178 0.000 1.127 139 T HN 1.468 nan 8.240 nan 0.000 0.488 140 G N -0.356 108.262 108.800 -0.304 0.000 2.328 140 G HA2 0.398 4.305 3.960 -0.088 0.000 0.295 140 G HA3 0.398 4.305 3.960 -0.088 0.000 0.295 140 G C -1.312 173.377 174.900 -0.351 0.000 1.413 140 G CA -0.831 44.086 45.100 -0.304 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 0.988 122.312 121.300 0.039 0.000 2.991 141 W HA 0.379 4.989 4.660 -0.084 0.000 0.391 141 W C 1.125 177.667 176.519 0.038 0.000 1.054 141 W CA -0.133 57.226 57.345 0.024 0.000 1.856 141 W CB 0.805 30.278 29.460 0.022 0.000 1.132 141 W HN 0.823 nan 8.180 nan 0.000 0.601 142 G N 1.559 110.484 108.800 0.209 0.000 2.683 142 G HA2 -0.014 3.894 3.960 -0.088 0.000 0.260 142 G HA3 -0.014 3.894 3.960 -0.088 0.000 0.260 142 G C 0.412 175.383 174.900 0.117 0.000 1.238 142 G CA -0.454 44.740 45.100 0.157 0.000 0.934 142 G HN -0.088 nan 8.290 nan 0.000 0.534 143 N N -0.755 118.003 118.700 0.096 0.000 2.345 143 N HA -0.032 4.655 4.740 -0.088 0.000 0.243 143 N C 1.268 176.816 175.510 0.064 0.000 1.246 143 N CA -0.001 53.093 53.050 0.075 0.000 0.863 143 N CB 0.950 39.475 38.487 0.064 0.000 1.096 143 N HN 0.338 nan 8.380 nan 0.000 0.446 144 L N 0.073 121.328 121.223 0.054 0.000 2.529 144 L HA 0.152 4.439 4.340 -0.088 0.000 0.223 144 L C 0.491 177.385 176.870 0.040 0.000 1.113 144 L CA 0.773 55.640 54.840 0.044 0.000 0.861 144 L CB -0.014 42.068 42.059 0.039 0.000 1.012 144 L HN 0.335 nan 8.230 nan 0.000 0.461 145 K N -0.656 119.768 120.400 0.040 0.000 2.508 145 K HA 0.155 4.422 4.320 -0.088 0.000 0.260 145 K C 0.202 176.824 176.600 0.037 0.000 0.949 145 K CA -0.535 55.773 56.287 0.035 0.000 0.834 145 K CB 2.599 35.117 32.500 0.030 0.000 1.365 145 K HN -0.225 nan 8.250 nan 0.000 0.437 146 E N 0.493 120.713 120.200 0.033 0.000 2.110 146 E HA -0.130 4.167 4.350 -0.088 0.000 0.193 146 E C 0.228 176.847 176.600 0.032 0.000 0.988 146 E CA 1.347 57.768 56.400 0.034 0.000 0.804 146 E CB 0.436 30.154 29.700 0.030 0.000 0.745 146 E HN 0.487 nan 8.360 nan 0.000 0.458 151 Q N 1.861 121.692 119.800 0.051 0.000 2.230 151 Q HA 0.468 4.755 4.340 -0.088 0.000 0.253 151 Q C -2.166 173.876 176.000 0.069 0.000 0.919 151 Q CA -1.475 54.370 55.803 0.069 0.000 0.908 151 Q CB 2.166 30.946 28.738 0.070 0.000 1.245 151 Q HN 0.367 nan 8.270 nan 0.000 0.437 152 P HA 0.088 nan 4.420 nan 0.000 0.276 152 P C 0.160 177.515 177.300 0.093 0.000 1.244 152 P CA -0.124 63.026 63.100 0.084 0.000 0.801 152 P CB 1.224 32.979 31.700 0.092 0.000 1.006 153 S N 0.390 116.126 115.700 0.059 0.000 2.458 153 S HA 0.115 4.532 4.470 -0.088 0.000 0.223 153 S C 0.636 175.260 174.600 0.041 0.000 1.019 153 S CA 0.209 58.433 58.200 0.041 0.000 0.937 153 S CB -0.060 63.152 63.200 0.020 0.000 0.788 153 S HN 0.315 nan 8.310 nan 0.000 0.511 154 V N 1.487 121.419 119.914 0.030 0.000 3.040 154 V HA 0.489 4.556 4.120 -0.088 0.000 0.312 154 V C -0.655 175.411 176.094 -0.045 0.000 1.115 154 V CA -1.153 61.097 62.300 -0.084 0.000 0.998 154 V CB 1.856 33.507 31.823 -0.287 0.000 1.042 154 V HN 0.425 nan 8.190 nan 0.000 0.433 155 L N 3.716 124.826 121.223 -0.189 0.000 2.578 155 L HA 0.124 4.411 4.340 -0.088 0.000 0.279 155 L C 0.145 176.797 176.870 -0.362 0.000 1.227 155 L CA 1.018 55.473 54.840 -0.642 0.000 0.900 155 L CB 0.169 41.810 42.059 -0.696 0.000 1.144 155 L HN 0.616 nan 8.230 nan 0.000 0.496 156 Q N 3.891 123.492 119.800 -0.332 0.000 2.226 156 Q HA 0.592 4.879 4.340 -0.088 0.000 0.256 156 Q C -0.988 174.915 176.000 -0.162 0.000 0.962 156 Q CA -0.495 55.207 55.803 -0.169 0.000 0.887 156 Q CB 2.281 30.966 28.738 -0.089 0.000 1.282 156 Q HN 0.582 nan 8.270 nan 0.000 0.449 157 V N 1.080 120.939 119.914 -0.093 0.000 2.841 157 V HA 0.767 4.835 4.120 -0.088 0.000 0.310 157 V C -1.585 174.496 176.094 -0.021 0.000 1.090 157 V CA -0.658 61.598 62.300 -0.073 0.000 0.930 157 V CB 2.324 34.097 31.823 -0.085 0.000 1.014 157 V HN 0.522 nan 8.190 nan 0.000 0.425 158 V N 5.998 125.910 119.914 -0.003 0.000 2.891 158 V HA 0.640 4.707 4.120 -0.088 0.000 0.304 158 V C -1.286 174.823 176.094 0.025 0.000 1.171 158 V CA -0.673 61.648 62.300 0.036 0.000 0.943 158 V CB 2.618 34.482 31.823 0.068 0.000 1.037 158 V HN 0.993 nan 8.190 nan 0.000 0.427 159 N N 6.002 124.732 118.700 0.049 0.000 2.426 159 N HA 0.683 5.370 4.740 -0.088 0.000 0.275 159 N C -1.134 174.397 175.510 0.034 0.000 1.019 159 N CA -0.139 52.920 53.050 0.016 0.000 0.941 159 N CB 1.871 40.387 38.487 0.048 0.000 1.123 159 N HN 0.586 nan 8.380 nan 0.000 0.486 160 L N 2.963 124.158 121.223 -0.046 0.000 2.401 160 L HA 0.536 4.823 4.340 -0.088 0.000 0.266 160 L C -2.336 174.473 176.870 -0.102 0.000 0.991 160 L CA -1.921 52.847 54.840 -0.120 0.000 0.818 160 L CB 3.133 45.202 42.059 0.016 0.000 1.321 160 L HN 0.257 nan 8.230 nan 0.000 0.413 161 P HA 0.221 nan 4.420 nan 0.000 0.279 161 P C -0.463 176.813 177.300 -0.040 0.000 1.239 161 P CA -0.220 62.804 63.100 -0.127 0.000 0.789 161 P CB 1.149 32.723 31.700 -0.210 0.000 0.933 162 I N 2.426 123.006 120.570 0.017 0.000 2.648 162 I HA 0.066 4.184 4.170 -0.088 0.000 0.284 162 I C 0.666 176.721 176.117 -0.103 0.000 1.153 162 I CA -0.131 61.140 61.300 -0.049 0.000 1.426 162 I CB 0.621 38.544 38.000 -0.128 0.000 1.381 162 I HN 0.069 nan 8.210 nan 0.000 0.571 163 V N 5.501 125.318 119.914 -0.161 0.000 2.630 163 V HA 0.185 4.253 4.120 -0.088 0.000 0.305 163 V C -0.109 175.865 176.094 -0.201 0.000 1.046 163 V CA -0.884 61.275 62.300 -0.235 0.000 0.934 163 V CB 1.782 33.315 31.823 -0.484 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N 2.644 122.743 120.200 -0.168 0.000 2.452 164 E HA 0.080 4.377 4.350 -0.088 0.000 0.261 164 E C 1.135 177.670 176.600 -0.108 0.000 0.987 164 E CA 0.117 56.446 56.400 -0.117 0.000 0.926 164 E CB 0.307 29.956 29.700 -0.085 0.000 0.934 164 E HN 0.387 nan 8.360 nan 0.000 0.452 165 R N 3.594 124.058 120.500 -0.060 0.000 2.103 165 R HA -0.164 4.123 4.340 -0.088 0.000 0.242 165 R C -0.817 175.486 176.300 0.005 0.000 1.142 165 R CA 1.545 57.638 56.100 -0.012 0.000 0.960 165 R CB -1.333 28.981 30.300 0.023 0.000 0.858 165 R HN 0.477 nan 8.270 nan 0.000 0.439 166 P HA -0.110 nan 4.420 nan 0.000 0.215 166 P C 1.523 178.829 177.300 0.009 0.000 1.153 166 P CA 1.046 64.153 63.100 0.011 0.000 0.853 166 P CB 0.016 31.718 31.700 0.002 0.000 0.788 167 V N -0.650 119.240 119.914 -0.039 0.000 2.343 167 V HA -0.289 3.779 4.120 -0.088 0.000 0.247 167 V C 2.521 178.573 176.094 -0.071 0.000 1.051 167 V CA 1.982 64.242 62.300 -0.067 0.000 1.036 167 V CB -1.540 30.187 31.823 -0.161 0.000 0.654 167 V HN 0.212 nan 8.190 nan 0.000 0.451 168 c N -0.038 118.494 118.600 -0.114 0.000 2.413 168 c HA -0.180 4.337 4.570 -0.088 0.000 0.276 168 c C 2.766 177.019 174.090 0.271 0.000 1.236 168 c CA 1.142 57.476 56.329 0.008 0.000 1.735 168 c CB -1.021 41.470 42.510 -0.032 0.000 2.031 168 c HN 0.549 nan 8.230 nan 0.000 0.474 169 K N 0.669 121.184 120.400 0.190 0.000 2.057 169 K HA -0.137 4.130 4.320 -0.088 0.000 0.207 169 K C 1.276 177.968 176.600 0.154 0.000 1.049 169 K CA 1.573 57.968 56.287 0.180 0.000 0.931 169 K CB -0.276 32.295 32.500 0.119 0.000 0.714 169 K HN 0.445 nan 8.250 nan 0.000 0.440 170 D N 0.024 120.499 120.400 0.126 0.000 2.378 170 D HA -0.058 4.529 4.640 -0.088 0.000 0.227 170 D C 1.403 177.794 176.300 0.153 0.000 1.012 170 D CA 0.733 54.802 54.000 0.115 0.000 0.905 170 D CB 0.144 40.996 40.800 0.087 0.000 0.895 170 D HN 0.193 nan 8.370 nan 0.000 0.532 171 S N -1.673 114.160 115.700 0.222 0.000 2.556 171 S HA 0.106 4.524 4.470 -0.088 0.000 0.216 171 S C 0.836 175.574 174.600 0.229 0.000 0.970 171 S CA -0.229 58.133 58.200 0.271 0.000 0.912 171 S CB 0.632 64.115 63.200 0.472 0.000 0.790 171 S HN 0.075 nan 8.310 nan 0.000 0.504 172 T N 0.095 114.768 114.554 0.200 0.000 2.821 172 T HA 0.472 4.769 4.350 -0.088 0.000 0.306 172 T C -0.367 174.394 174.700 0.101 0.000 1.313 172 T CA -0.789 61.406 62.100 0.159 0.000 1.012 172 T CB 1.523 70.513 68.868 0.203 0.000 1.298 172 T HN 0.119 nan 8.240 nan 0.000 0.502 173 R N 0.995 121.532 120.500 0.062 0.000 2.300 173 R HA 0.302 4.589 4.340 -0.088 0.000 0.199 173 R C 0.524 176.817 176.300 -0.012 0.000 0.920 173 R CA -0.143 55.972 56.100 0.024 0.000 1.046 173 R CB 0.133 30.439 30.300 0.009 0.000 0.984 173 R HN 0.441 nan 8.270 nan 0.000 0.493 174 I N 1.802 122.358 120.570 -0.023 0.000 2.575 174 I HA 0.049 4.166 4.170 -0.088 0.000 0.285 174 I C 0.798 176.878 176.117 -0.062 0.000 1.085 174 I CA -0.283 60.946 61.300 -0.119 0.000 1.403 174 I CB 0.561 38.382 38.000 -0.298 0.000 1.409 174 I HN 0.013 nan 8.210 nan 0.000 0.557 175 R N 5.925 126.369 120.500 -0.094 0.000 2.288 175 R HA 0.225 4.512 4.340 -0.088 0.000 0.330 175 R C -0.662 175.638 176.300 0.001 0.000 1.069 175 R CA -0.605 55.472 56.100 -0.038 0.000 0.941 175 R CB 0.253 30.517 30.300 -0.059 0.000 0.998 175 R HN 0.347 nan 8.270 nan 0.000 0.452 176 I N 4.514 125.133 120.570 0.081 0.000 2.441 176 I HA 0.070 4.187 4.170 -0.088 0.000 0.287 176 I C 1.140 177.335 176.117 0.130 0.000 1.049 176 I CA 0.042 61.443 61.300 0.169 0.000 1.381 176 I CB 0.898 39.058 38.000 0.266 0.000 1.409 176 I HN 0.651 nan 8.210 nan 0.000 0.523 177 T N 0.766 115.406 114.554 0.144 0.000 2.948 177 T HA 0.346 4.643 4.350 -0.088 0.000 0.285 177 T C 0.661 175.439 174.700 0.130 0.000 1.019 177 T CA -0.705 61.455 62.100 0.099 0.000 1.013 177 T CB 1.726 70.630 68.868 0.060 0.000 1.117 177 T HN 0.466 nan 8.240 nan 0.000 0.533 178 D N 0.464 120.916 120.400 0.087 0.000 2.350 178 D HA -0.038 4.549 4.640 -0.088 0.000 0.216 178 D C 1.013 177.377 176.300 0.107 0.000 0.968 178 D CA 0.566 54.621 54.000 0.090 0.000 0.894 178 D CB -0.075 40.744 40.800 0.031 0.000 0.909 178 D HN 0.473 nan 8.370 nan 0.000 0.520 179 N N 0.025 118.786 118.700 0.103 0.000 2.383 179 N HA 0.073 4.761 4.740 -0.088 0.000 0.192 179 N C 0.290 175.949 175.510 0.249 0.000 1.141 179 N CA 0.255 53.377 53.050 0.121 0.000 0.851 179 N CB 0.573 39.083 38.487 0.038 0.000 0.976 179 N HN 0.288 nan 8.380 nan 0.000 0.465 180 M N 0.051 119.827 119.600 0.294 0.000 2.619 180 M HA 0.489 4.916 4.480 -0.088 0.000 0.297 180 M C -1.173 175.338 176.300 0.352 0.000 1.229 180 M CA -1.071 54.412 55.300 0.305 0.000 0.860 180 M CB 2.571 35.396 32.600 0.375 0.000 1.741 180 M HN -0.057 nan 8.290 nan 0.000 0.462 181 F N -0.068 119.947 119.950 0.108 0.000 2.631 181 F HA 0.852 5.326 4.527 -0.088 0.000 0.308 181 F C -1.106 174.546 175.800 -0.246 0.000 1.097 181 F CA -1.492 56.465 58.000 -0.071 0.000 0.952 181 F CB 0.765 39.657 39.000 -0.179 0.000 1.307 181 F HN 0.852 nan 8.300 nan 0.000 0.450 182 c N 2.099 120.533 118.600 -0.277 0.000 2.562 182 c HA 1.031 5.548 4.570 -0.088 0.000 0.332 182 c C -0.459 173.502 174.090 -0.214 0.000 1.201 182 c CA 0.032 55.977 56.329 -0.640 0.000 1.803 182 c CB 0.711 42.376 42.510 -1.408 0.000 2.328 182 c HN 1.603 nan 8.230 nan 0.000 0.500 183 A N 1.612 124.386 122.820 -0.077 0.000 2.488 183 A HA 0.723 4.990 4.320 -0.088 0.000 0.298 183 A C -1.462 176.224 177.584 0.171 0.000 1.044 183 A CA -0.456 51.606 52.037 0.042 0.000 0.693 183 A CB 0.604 19.635 19.000 0.052 0.000 1.272 183 A HN 0.895 nan 8.150 nan 0.000 0.402 184 Y N 1.130 121.546 120.300 0.192 0.000 2.326 184 Y HA 0.258 4.754 4.550 -0.089 0.000 0.333 184 Y C 1.496 177.516 175.900 0.199 0.000 1.240 184 Y CA 0.298 58.500 58.100 0.170 0.000 1.365 184 Y CB 1.062 39.578 38.460 0.092 0.000 1.289 184 Y HN 0.742 nan 8.280 nan 0.000 0.548 185 K N 1.213 121.843 120.400 0.384 0.000 2.400 185 K HA 0.033 4.301 4.320 -0.088 0.000 0.194 185 K C 0.080 176.783 176.600 0.172 0.000 1.033 185 K CA 0.080 56.545 56.287 0.297 0.000 1.021 185 K CB 0.033 32.688 32.500 0.258 0.000 0.808 185 K HN 0.586 nan 8.250 nan 0.000 0.505 186 K N 1.129 121.296 120.400 -0.387 0.000 2.476 186 K HA -0.287 3.980 4.320 -0.088 0.000 0.397 186 K C 0.163 176.514 176.600 -0.415 0.000 1.525 186 K CA 1.420 57.342 56.287 -0.608 0.000 1.189 186 K CB -0.190 31.507 32.500 -1.339 0.000 1.243 186 K HN 0.382 nan 8.250 nan 0.000 0.851 187 R N -1.193 119.210 120.500 -0.160 0.000 3.014 187 R HA 0.743 5.031 4.340 -0.088 0.000 0.262 187 R C -0.521 175.925 176.300 0.244 0.000 1.066 187 R CA -0.740 55.453 56.100 0.155 0.000 0.939 187 R CB 1.222 31.560 30.300 0.063 0.000 1.372 187 R HN 1.064 nan 8.270 nan 0.000 0.431 188 G N 0.203 109.112 108.800 0.182 0.000 2.402 188 G HA2 0.301 4.208 3.960 -0.088 0.000 0.666 188 G HA3 0.301 4.208 3.960 -0.088 0.000 0.666 188 G C -2.010 172.976 174.900 0.144 0.000 1.402 188 G CA -0.070 45.122 45.100 0.153 0.000 0.920 188 G HN 0.871 nan 8.290 nan 0.000 0.651 189 D N -0.886 119.584 120.400 0.118 0.000 2.807 189 D HA 0.734 5.322 4.640 -0.088 0.000 0.279 189 D C 0.325 176.692 176.300 0.111 0.000 1.247 189 D CA 0.723 54.794 54.000 0.120 0.000 0.749 189 D CB 1.134 41.980 40.800 0.077 0.000 1.264 189 D HN 1.396 nan 8.370 nan 0.000 0.421 190 A N 0.038 122.930 122.820 0.119 0.000 2.259 190 A HA 0.750 5.017 4.320 -0.088 0.000 0.278 190 A C 0.125 177.750 177.584 0.067 0.000 1.107 190 A CA 0.030 52.127 52.037 0.100 0.000 0.828 190 A CB 0.563 19.622 19.000 0.099 0.000 1.111 190 A HN 0.790 nan 8.150 nan 0.000 0.498 191 c N -1.559 117.084 118.600 0.072 0.000 3.293 191 c HA 0.513 5.030 4.570 -0.088 0.000 0.362 191 c C -0.257 173.883 174.090 0.083 0.000 1.539 191 c CA -0.526 55.843 56.329 0.067 0.000 1.201 191 c CB 0.604 43.152 42.510 0.064 0.000 1.770 191 c HN 1.031 nan 8.230 nan 0.000 0.440 192 E N 0.147 120.396 120.200 0.081 0.000 2.529 192 E HA 0.360 4.657 4.350 -0.088 0.000 0.259 192 E C 1.039 177.704 176.600 0.108 0.000 0.966 192 E CA 1.601 58.056 56.400 0.092 0.000 0.937 192 E CB 0.104 29.850 29.700 0.076 0.000 0.923 192 E HN 1.439 nan 8.360 nan 0.000 0.468 193 G N 4.395 113.272 108.800 0.128 0.000 2.232 193 G HA2 -0.227 3.680 3.960 -0.088 0.000 0.226 193 G HA3 -0.227 3.680 3.960 -0.088 0.000 0.226 193 G C 0.618 175.623 174.900 0.174 0.000 0.996 193 G CA 0.268 45.458 45.100 0.149 0.000 0.626 193 G HN 0.665 nan 8.290 nan 0.000 0.509 194 D N 0.892 121.383 120.400 0.152 0.000 2.355 194 D HA 0.146 4.733 4.640 -0.088 0.000 0.206 194 D C 1.836 178.231 176.300 0.158 0.000 1.010 194 D CA 0.965 55.052 54.000 0.146 0.000 0.875 194 D CB 0.160 41.030 40.800 0.116 0.000 0.966 194 D HN 0.677 nan 8.370 nan 0.000 0.512 195 S N -0.471 115.336 115.700 0.178 0.000 2.558 195 S HA 0.316 4.733 4.470 -0.088 0.000 0.288 195 S C 1.430 176.111 174.600 0.134 0.000 1.318 195 S CA 0.409 58.742 58.200 0.221 0.000 1.056 195 S CB 1.409 64.872 63.200 0.438 0.000 0.853 195 S HN 0.381 nan 8.310 nan 0.000 0.505 196 G N 2.090 110.956 108.800 0.110 0.000 2.234 196 G HA2 -0.115 3.792 3.960 -0.088 0.000 0.235 196 G HA3 -0.115 3.792 3.960 -0.088 0.000 0.235 196 G C 0.581 175.567 174.900 0.143 0.000 0.997 196 G CA 0.041 45.176 45.100 0.058 0.000 0.623 196 G HN 1.455 nan 8.290 nan 0.000 0.514 197 G N 0.992 109.895 108.800 0.172 0.000 2.667 197 G HA2 0.557 4.464 3.960 -0.088 0.000 0.250 197 G HA3 0.557 4.464 3.960 -0.088 0.000 0.250 197 G C -1.991 173.051 174.900 0.237 0.000 1.212 197 G CA -0.070 45.145 45.100 0.193 0.000 0.874 197 G HN 0.406 nan 8.290 nan 0.000 0.561 198 P HA 0.353 nan 4.420 nan 0.000 0.290 198 P C -1.545 175.939 177.300 0.306 0.000 1.275 198 P CA -0.585 62.678 63.100 0.273 0.000 0.841 198 P CB 1.725 33.572 31.700 0.245 0.000 1.042 199 F N 4.263 124.315 119.950 0.170 0.000 2.403 199 F HA 0.416 4.891 4.527 -0.087 0.000 0.355 199 F C -0.704 175.171 175.800 0.125 0.000 1.119 199 F CA -0.677 57.378 58.000 0.091 0.000 1.007 199 F CB 0.870 39.823 39.000 -0.078 0.000 1.194 199 F HN 0.178 nan 8.300 nan 0.000 0.443 200 V N 4.012 123.911 119.914 -0.025 0.000 3.019 200 V HA 0.735 4.802 4.120 -0.088 0.000 0.317 200 V C -0.705 175.451 176.094 0.102 0.000 1.094 200 V CA -0.983 61.401 62.300 0.139 0.000 1.000 200 V CB 2.143 34.100 31.823 0.223 0.000 1.060 200 V HN 0.819 nan 8.190 nan 0.000 0.443 201 M N 1.984 121.711 119.600 0.211 0.000 2.433 201 M HA 0.505 4.932 4.480 -0.088 0.000 0.290 201 M C -0.984 175.238 176.300 -0.131 0.000 1.173 201 M CA -0.509 54.819 55.300 0.047 0.000 0.905 201 M CB 2.761 35.384 32.600 0.038 0.000 1.692 201 M HN 0.794 nan 8.290 nan 0.000 0.462 202 K N 1.513 121.563 120.400 -0.584 0.000 2.264 202 K HA 0.361 4.628 4.320 -0.088 0.000 0.277 202 K C 0.283 176.631 176.600 -0.420 0.000 1.067 202 K CA -0.102 55.631 56.287 -0.925 0.000 0.900 202 K CB 1.424 32.956 32.500 -1.613 0.000 1.124 202 K HN 0.768 nan 8.250 nan 0.000 0.469 203 S N 3.922 119.496 115.700 -0.209 0.000 2.118 203 S HA -0.188 4.229 4.470 -0.088 0.000 0.160 203 S C 0.922 175.428 174.600 -0.156 0.000 1.407 203 S CA 1.390 59.506 58.200 -0.139 0.000 2.425 203 S CB -0.412 62.756 63.200 -0.052 0.000 0.270 203 S HN 1.037 nan 8.310 nan 0.000 0.349 204 N N 0.451 119.138 118.700 -0.022 0.000 2.231 204 N HA -0.371 4.316 4.740 -0.088 0.000 0.232 204 N C -0.276 175.232 175.510 -0.004 0.000 1.357 204 N CA 1.187 54.240 53.050 0.005 0.000 0.795 204 N CB -1.585 36.930 38.487 0.048 0.000 1.266 204 N HN 0.622 nan 8.380 nan 0.000 0.616 205 N N -1.013 117.659 118.700 -0.047 0.000 2.725 205 N HA -0.173 4.514 4.740 -0.088 0.000 0.249 205 N C -0.936 174.518 175.510 -0.093 0.000 1.103 205 N CA 1.373 54.368 53.050 -0.092 0.000 0.707 205 N CB -0.872 37.582 38.487 -0.055 0.000 1.043 205 N HN 0.617 nan 8.380 nan 0.000 0.553 206 R N -1.073 119.392 120.500 -0.058 0.000 2.732 206 R HA 0.444 4.731 4.340 -0.088 0.000 0.278 206 R C -0.449 175.757 176.300 -0.157 0.000 0.976 206 R CA -0.630 55.429 56.100 -0.069 0.000 0.963 206 R CB 0.869 31.106 30.300 -0.106 0.000 1.150 206 R HN 0.085 nan 8.270 nan 0.000 0.478 207 W N 1.650 122.839 121.300 -0.185 0.000 2.351 207 W HA 0.305 4.916 4.660 -0.081 0.000 0.311 207 W C -0.476 175.759 176.519 -0.474 0.000 1.168 207 W CA 0.062 57.271 57.345 -0.227 0.000 1.200 207 W CB 0.562 29.841 29.460 -0.302 0.000 1.221 207 W HN 0.401 nan 8.180 nan 0.000 0.519 208 Y N 1.150 121.441 120.300 -0.015 0.000 2.446 208 Y HA 0.233 4.731 4.550 -0.087 0.000 0.345 208 Y C 0.077 175.970 175.900 -0.011 0.000 0.984 208 Y CA -1.358 56.712 58.100 -0.051 0.000 1.058 208 Y CB 1.936 40.378 38.460 -0.030 0.000 1.220 208 Y HN 0.288 nan 8.280 nan 0.000 0.455 209 Q N 3.308 123.176 119.800 0.114 0.000 2.377 209 Q HA 0.219 4.507 4.340 -0.088 0.000 0.249 209 Q C -0.031 176.121 176.000 0.254 0.000 1.005 209 Q CA -0.449 55.444 55.803 0.151 0.000 0.912 209 Q CB 0.664 29.451 28.738 0.082 0.000 1.223 209 Q HN 0.761 nan 8.270 nan 0.000 0.459 210 M N 1.874 121.670 119.600 0.328 0.000 2.466 210 M HA 0.277 4.704 4.480 -0.088 0.000 0.265 210 M C 0.782 177.315 176.300 0.388 0.000 1.122 210 M CA 0.572 56.042 55.300 0.283 0.000 1.157 210 M CB -0.151 32.556 32.600 0.178 0.000 1.352 210 M HN 0.547 nan 8.290 nan 0.000 0.464 211 G N 0.257 109.347 108.800 0.483 0.000 2.680 211 G HA2 0.739 4.646 3.960 -0.088 0.000 0.290 211 G HA3 0.739 4.646 3.960 -0.088 0.000 0.290 211 G C -1.423 173.697 174.900 0.367 0.000 1.355 211 G CA -0.579 44.750 45.100 0.381 0.000 0.903 211 G HN 0.136 nan 8.290 nan 0.000 0.474 212 I N 0.821 121.575 120.570 0.307 0.000 2.447 212 I HA 0.220 4.337 4.170 -0.088 0.000 0.287 212 I C 0.014 176.282 176.117 0.253 0.000 1.023 212 I CA -0.993 60.478 61.300 0.286 0.000 1.083 212 I CB 2.300 40.430 38.000 0.217 0.000 1.245 212 I HN 0.127 nan 8.210 nan 0.000 0.434 213 V N 5.401 125.470 119.914 0.260 0.000 2.506 213 V HA -0.089 3.979 4.120 -0.088 0.000 0.296 213 V C 0.976 177.102 176.094 0.054 0.000 1.004 213 V CA 0.837 63.140 62.300 0.005 0.000 1.150 213 V CB 0.564 32.449 31.823 0.104 0.000 0.911 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.425 121.070 115.700 -0.091 0.000 2.694 214 S HA 0.305 4.723 4.470 -0.088 0.000 0.225 214 S C 0.107 174.799 174.600 0.153 0.000 1.012 214 S CA 0.032 58.324 58.200 0.154 0.000 0.896 214 S CB 0.451 63.767 63.200 0.193 0.000 0.838 214 S HN 0.880 nan 8.310 nan 0.000 0.604 215 W N -0.121 121.110 121.300 -0.114 0.000 3.025 215 W HA 0.664 5.271 4.660 -0.088 0.000 0.343 215 W C -0.590 175.907 176.519 -0.036 0.000 1.246 215 W CA -0.660 56.615 57.345 -0.116 0.000 1.178 215 W CB 0.427 29.802 29.460 -0.142 0.000 1.463 215 W HN 0.485 nan 8.180 nan 0.000 0.578 216 G N 0.408 109.362 108.800 0.256 0.000 2.547 216 G HA2 0.475 4.382 3.960 -0.088 0.000 0.291 216 G HA3 0.475 4.382 3.960 -0.088 0.000 0.291 216 G C -2.004 173.040 174.900 0.239 0.000 1.471 216 G CA -0.836 44.336 45.100 0.120 0.000 0.798 216 G HN 0.505 nan 8.290 nan 0.000 0.504 220 c N 0.680 119.299 118.600 0.033 0.000 3.202 220 c HA 0.749 5.267 4.570 -0.088 0.000 0.237 220 c C 0.102 174.206 174.090 0.023 0.000 2.183 220 c CA -0.495 55.853 56.329 0.031 0.000 1.352 220 c CB -1.218 41.316 42.510 0.039 0.000 2.502 220 c HN 0.579 nan 8.230 nan 0.000 0.524 221 R N 0.474 120.958 120.500 -0.027 0.000 2.907 221 R HA 0.142 4.430 4.340 -0.088 0.000 0.246 221 R C -2.060 174.197 176.300 -0.072 0.000 1.082 221 R CA -0.671 55.411 56.100 -0.031 0.000 1.003 221 R CB 0.822 31.112 30.300 -0.017 0.000 1.261 221 R HN 0.180 nan 8.270 nan 0.000 0.474 222 D N 0.792 121.163 120.400 -0.048 0.000 2.493 222 D HA 0.181 4.768 4.640 -0.088 0.000 0.240 222 D C 1.410 177.660 176.300 -0.084 0.000 1.142 222 D CA 2.194 56.159 54.000 -0.058 0.000 0.872 222 D CB 0.950 41.739 40.800 -0.018 0.000 1.173 222 D HN 0.785 nan 8.370 nan 0.000 0.467 223 G N 1.660 110.371 108.800 -0.149 0.000 2.179 223 G HA2 -0.244 3.663 3.960 -0.088 0.000 0.260 223 G HA3 -0.244 3.663 3.960 -0.088 0.000 0.260 223 G C 0.416 175.182 174.900 -0.224 0.000 0.977 223 G CA 0.165 45.194 45.100 -0.120 0.000 0.641 223 G HN 0.420 nan 8.290 nan 0.000 0.533 224 K N -0.590 119.582 120.400 -0.380 0.000 2.221 224 K HA 0.793 5.060 4.320 -0.088 0.000 0.243 224 K C -0.838 175.363 176.600 -0.664 0.000 0.968 224 K CA -0.649 55.470 56.287 -0.280 0.000 0.846 224 K CB 1.581 34.036 32.500 -0.075 0.000 1.141 224 K HN 0.207 nan 8.250 nan 0.000 0.434 225 Y N -1.597 118.736 120.300 0.055 0.000 2.553 225 Y HA 0.428 4.925 4.550 -0.088 0.000 0.347 225 Y C 0.714 176.520 175.900 -0.157 0.000 1.019 225 Y CA -1.167 56.885 58.100 -0.081 0.000 1.032 225 Y CB 1.988 40.308 38.460 -0.234 0.000 1.284 225 Y HN 0.675 nan 8.280 nan 0.000 0.466 226 G N 1.167 109.934 108.800 -0.054 0.000 2.390 226 G HA2 0.474 4.382 3.960 -0.088 0.000 0.270 226 G HA3 0.474 4.382 3.960 -0.088 0.000 0.270 226 G C -1.435 173.109 174.900 -0.594 0.000 1.211 226 G CA -0.145 44.812 45.100 -0.238 0.000 0.842 226 G HN 0.306 nan 8.290 nan 0.000 0.519 227 F N 0.562 119.966 119.950 -0.910 0.000 2.422 227 F HA 0.565 5.039 4.527 -0.088 0.000 0.333 227 F C -0.329 174.833 175.800 -1.063 0.000 1.095 227 F CA -0.437 56.989 58.000 -0.958 0.000 1.038 227 F CB 1.907 40.014 39.000 -1.489 0.000 1.156 227 F HN 0.332 nan 8.300 nan 0.000 0.483 228 Y N -0.203 119.725 120.300 -0.621 0.000 2.462 228 Y HA 0.396 4.892 4.550 -0.089 0.000 0.346 228 Y C 0.134 175.780 175.900 -0.424 0.000 0.976 228 Y CA -1.398 56.308 58.100 -0.656 0.000 1.044 228 Y CB 1.649 39.301 38.460 -1.348 0.000 1.230 228 Y HN 0.403 nan 8.280 nan 0.000 0.455 229 T N 2.674 117.237 114.554 0.014 0.000 2.853 229 T HA -0.045 4.253 4.350 -0.088 0.000 0.298 229 T C -0.158 174.689 174.700 0.245 0.000 0.978 229 T CA -0.071 62.118 62.100 0.148 0.000 1.152 229 T CB -0.226 68.746 68.868 0.173 0.000 0.914 229 T HN 0.459 nan 8.240 nan 0.000 0.539 230 H N 4.727 123.938 119.070 0.235 0.000 3.157 230 H HA 0.135 4.638 4.556 -0.088 0.000 0.260 230 H C 1.042 176.522 175.328 0.253 0.000 1.232 230 H CA -0.594 55.669 56.048 0.357 0.000 1.488 230 H CB -0.203 29.733 29.762 0.289 0.000 1.548 230 H HN 0.398 nan 8.280 nan 0.000 0.487 231 V N 5.972 126.160 119.914 0.456 0.000 2.282 231 V HA -0.313 3.755 4.120 -0.088 0.000 0.249 231 V C 2.234 178.540 176.094 0.354 0.000 1.057 231 V CA 2.086 64.604 62.300 0.363 0.000 1.032 231 V CB -0.933 31.079 31.823 0.314 0.000 0.645 231 V HN 0.632 nan 8.190 nan 0.000 0.447 232 F N 0.954 121.123 119.950 0.366 0.000 2.161 232 F HA -0.158 4.316 4.527 -0.089 0.000 0.300 232 F C 2.552 178.442 175.800 0.152 0.000 1.089 232 F CA 1.697 59.848 58.000 0.252 0.000 1.282 232 F CB -0.377 38.764 39.000 0.235 0.000 1.010 232 F HN -0.071 nan 8.300 nan 0.000 0.485 233 R N 0.107 120.507 120.500 -0.167 0.000 2.152 233 R HA -0.079 4.209 4.340 -0.088 0.000 0.232 233 R C 1.365 177.513 176.300 -0.253 0.000 1.117 233 R CA 1.308 57.161 56.100 -0.412 0.000 0.981 233 R CB -0.314 29.678 30.300 -0.513 0.000 0.870 233 R HN 0.370 nan 8.270 nan 0.000 0.451 234 L N -0.343 120.829 121.223 -0.086 0.000 2.910 234 L HA 0.160 4.447 4.340 -0.088 0.000 0.252 234 L C 1.757 178.713 176.870 0.143 0.000 1.195 234 L CA -0.122 54.753 54.840 0.059 0.000 1.003 234 L CB 0.264 42.387 42.059 0.105 0.000 1.328 234 L HN -0.052 nan 8.230 nan 0.000 0.540 235 K N 0.798 121.167 120.400 -0.051 0.000 2.148 235 K HA -0.169 4.098 4.320 -0.088 0.000 0.204 235 K C 1.736 178.331 176.600 -0.009 0.000 1.050 235 K CA 1.149 57.426 56.287 -0.017 0.000 0.942 235 K CB 0.322 32.769 32.500 -0.088 0.000 0.724 235 K HN 0.053 nan 8.250 nan 0.000 0.446 236 K N -0.010 120.371 120.400 -0.031 0.000 2.063 236 K HA -0.190 4.077 4.320 -0.088 0.000 0.208 236 K C 1.389 178.017 176.600 0.046 0.000 1.048 236 K CA 1.554 57.839 56.287 -0.003 0.000 0.928 236 K CB -0.635 31.865 32.500 -0.000 0.000 0.713 236 K HN 0.359 nan 8.250 nan 0.000 0.442 237 W N 1.249 122.540 121.300 -0.015 0.000 2.355 237 W HA -0.110 4.496 4.660 -0.089 0.000 0.309 237 W C 1.495 177.981 176.519 -0.056 0.000 1.206 237 W CA 1.403 58.738 57.345 -0.017 0.000 1.284 237 W CB -0.311 29.196 29.460 0.079 0.000 1.145 237 W HN -0.024 nan 8.180 nan 0.000 0.502 238 I N 0.794 121.254 120.570 -0.182 0.000 2.163 238 I HA -0.414 3.703 4.170 -0.088 0.000 0.243 238 I C 2.575 178.398 176.117 -0.491 0.000 1.085 238 I CA 2.030 63.050 61.300 -0.468 0.000 1.347 238 I CB -0.909 37.023 38.000 -0.114 0.000 1.044 238 I HN 0.132 nan 8.210 nan 0.000 0.408 239 Q N 1.137 120.767 119.800 -0.284 0.000 2.030 239 Q HA -0.262 4.025 4.340 -0.088 0.000 0.204 239 Q C 2.226 178.036 176.000 -0.317 0.000 0.986 239 Q CA 2.207 57.859 55.803 -0.251 0.000 0.843 239 Q CB -0.318 28.339 28.738 -0.135 0.000 0.904 239 Q HN 0.583 nan 8.270 nan 0.000 0.420 240 K N 0.185 120.405 120.400 -0.300 0.000 2.063 240 K HA -0.116 4.151 4.320 -0.088 0.000 0.208 240 K C 2.007 178.358 176.600 -0.416 0.000 1.048 240 K CA 1.674 57.782 56.287 -0.298 0.000 0.928 240 K CB -0.449 31.929 32.500 -0.202 0.000 0.713 240 K HN 0.005 nan 8.250 nan 0.000 0.442 241 V N 2.156 121.707 119.914 -0.605 0.000 2.307 241 V HA -0.207 3.860 4.120 -0.088 0.000 0.245 241 V C 2.436 178.127 176.094 -0.672 0.000 1.045 241 V CA 1.543 63.453 62.300 -0.650 0.000 1.024 241 V CB -0.376 30.860 31.823 -0.977 0.000 0.651 241 V HN 0.313 nan 8.190 nan 0.000 0.449 242 I N 1.407 121.476 120.570 -0.836 0.000 2.226 242 I HA -0.239 3.879 4.170 -0.088 0.000 0.245 242 I C 1.875 177.746 176.117 -0.409 0.000 1.100 242 I CA 2.112 62.871 61.300 -0.902 0.000 1.374 242 I CB -0.480 36.967 38.000 -0.922 0.000 1.057 242 I HN 0.559 nan 8.210 nan 0.000 0.413 243 D N -0.907 119.293 120.400 -0.333 0.000 2.328 243 D HA -0.116 4.471 4.640 -0.088 0.000 0.221 243 D C 1.708 177.870 176.300 -0.230 0.000 1.072 243 D CA 0.055 53.930 54.000 -0.209 0.000 0.850 243 D CB -0.018 40.680 40.800 -0.169 0.000 0.922 243 D HN 0.388 nan 8.370 nan 0.000 0.516 244 Q N -0.770 118.824 119.800 -0.343 0.000 2.387 244 Q HA 0.150 4.438 4.340 -0.088 0.000 0.212 244 Q C 0.497 176.142 176.000 -0.592 0.000 0.925 244 Q CA 0.463 55.945 55.803 -0.536 0.000 0.901 244 Q CB 0.194 28.462 28.738 -0.783 0.000 1.020 244 Q HN 0.348 nan 8.270 nan 0.000 0.545 245 F N -0.561 119.342 119.950 -0.078 0.000 2.767 245 F HA 0.403 4.878 4.527 -0.088 0.000 0.323 245 F C 1.023 176.953 175.800 0.217 0.000 1.091 245 F CA -0.335 57.696 58.000 0.051 0.000 1.192 245 F CB 0.992 39.998 39.000 0.010 0.000 1.056 245 F HN 0.064 nan 8.300 nan 0.000 0.571 246 G N 0.114 109.149 108.800 0.393 0.000 2.532 246 G HA2 0.535 4.442 3.960 -0.088 0.000 0.291 246 G HA3 0.535 4.442 3.960 -0.088 0.000 0.291 246 G C -1.042 174.094 174.900 0.395 0.000 1.349 246 G CA -0.040 45.465 45.100 0.675 0.000 1.038 246 G HN 0.100 nan 8.290 nan 0.000 0.518 247 E N 0.000 120.514 120.200 0.523 0.000 2.725 247 E HA 0.000 4.297 4.350 -0.088 0.000 0.291 247 E CA 0.000 56.566 56.400 0.276 0.000 0.976 247 E CB 0.000 29.789 29.700 0.148 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440