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 3csy_1_K DATA FIRST_RESID 31 DATA SEQUENCE RSIPLGVIHN SVLQVSDVDK LVCRDKLSST NQLRSVGLNL EGNGVATDVP DATA SEQUENCE SATKRWGFRS GVPPKVVNYE AGEWAENcYN LEIKKPDGSE cLPAAPDGIR DATA SEQUENCE GFPRcRYVHK VSGTGPcAGD FAFHKEGAFF LYDRLASTVI YRGTTFAEGV DATA SEQUENCE VAFLILPQAX XXXXXXXXXX XXXXXXXXXX XXXYSTTIRY QATGFGTNEV DATA SEQUENCE EYLFEVDNLT YVQLESRFTP QFLLQLNETI YTSGKRSNTT GKLIWKVNXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XRSEELSFT 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.310 176.300 0.017 0.000 0.893 31 R CA 0.000 56.110 56.100 0.017 0.000 0.921 31 R CB 0.000 30.308 30.300 0.014 0.000 0.687 32 S N 0.075 115.785 115.700 0.015 0.000 2.599 32 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 32 S C -0.153 174.455 174.600 0.014 0.000 1.105 32 S CA -0.430 57.775 58.200 0.008 0.000 0.899 32 S CB 1.481 64.678 63.200 -0.005 0.000 1.100 32 S HN 0.694 nan 8.310 nan 0.000 0.482 33 I N 3.376 123.946 120.570 -0.000 0.000 2.662 33 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 33 I C -1.572 174.560 176.117 0.024 0.000 1.161 33 I CA -1.152 60.160 61.300 0.020 0.000 1.415 33 I CB -0.001 37.962 38.000 -0.063 0.000 1.385 33 I HN 0.559 nan 8.210 nan 0.000 0.552 34 P HA 0.202 nan 4.420 nan 0.000 0.274 34 P C -1.012 176.350 177.300 0.102 0.000 1.231 34 P CA -0.495 62.648 63.100 0.071 0.000 0.790 34 P CB 1.562 33.307 31.700 0.076 0.000 0.951 35 L N 1.726 122.995 121.223 0.078 0.000 2.372 35 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 35 L C 0.247 177.166 176.870 0.080 0.000 0.988 35 L CA -0.338 54.559 54.840 0.094 0.000 0.833 35 L CB 1.251 43.340 42.059 0.050 0.000 1.236 35 L HN 0.544 nan 8.230 nan 0.000 0.410 36 G N 4.589 113.445 108.800 0.093 0.000 2.361 36 G HA2 0.486 4.446 3.960 -0.000 0.000 0.260 36 G HA3 0.486 4.446 3.960 -0.000 0.000 0.260 36 G C -0.866 174.056 174.900 0.036 0.000 1.261 36 G CA -0.226 44.911 45.100 0.061 0.000 0.897 36 G HN 0.481 nan 8.290 nan 0.000 0.499 37 V N 4.247 124.174 119.914 0.022 0.000 2.495 37 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 37 V C 0.245 176.302 176.094 -0.062 0.000 1.031 37 V CA -0.708 61.574 62.300 -0.030 0.000 0.871 37 V CB 1.399 33.226 31.823 0.007 0.000 0.988 37 V HN 0.790 nan 8.190 nan 0.000 0.432 38 I N 1.215 121.678 120.570 -0.178 0.000 2.512 38 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 38 I C -1.288 174.672 176.117 -0.261 0.000 1.069 38 I CA -0.601 60.623 61.300 -0.127 0.000 1.056 38 I CB 1.958 39.935 38.000 -0.038 0.000 1.229 38 I HN 0.619 nan 8.210 nan 0.000 0.429 39 H N 5.993 125.074 119.070 0.017 0.000 2.481 39 H HA 0.563 5.119 4.556 -0.000 0.000 0.333 39 H C 0.351 175.687 175.328 0.013 0.000 1.066 39 H CA -0.285 55.772 56.048 0.014 0.000 1.209 39 H CB 0.967 30.737 29.762 0.013 0.000 1.445 39 H HN 0.745 nan 8.280 nan 0.000 0.488 40 N N 1.577 120.342 118.700 0.108 0.000 3.013 40 N HA -0.291 4.449 4.740 -0.000 0.000 0.183 40 N C 0.434 175.975 175.510 0.050 0.000 0.363 40 N CA 2.111 55.202 53.050 0.068 0.000 1.873 40 N CB -1.181 37.346 38.487 0.068 0.000 1.363 40 N HN 0.533 nan 8.380 nan 0.000 0.392 41 S N -0.156 115.576 115.700 0.054 0.000 2.787 41 S HA 0.323 4.793 4.470 -0.000 0.000 0.255 41 S C -0.003 174.626 174.600 0.048 0.000 1.051 41 S CA -0.289 57.935 58.200 0.041 0.000 1.124 41 S CB 1.672 64.890 63.200 0.031 0.000 1.104 41 S HN 0.304 nan 8.310 nan 0.000 0.623 42 V N 2.919 122.876 119.914 0.071 0.000 2.555 42 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 42 V C -0.067 176.081 176.094 0.089 0.000 1.044 42 V CA -0.018 62.330 62.300 0.079 0.000 1.026 42 V CB 1.165 33.047 31.823 0.099 0.000 0.981 42 V HN 0.412 nan 8.190 nan 0.000 0.480 43 L N 5.258 126.521 121.223 0.066 0.000 2.324 43 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 43 L C -0.137 176.771 176.870 0.064 0.000 1.012 43 L CA -0.367 54.508 54.840 0.059 0.000 0.859 43 L CB 1.084 43.166 42.059 0.039 0.000 1.224 43 L HN 0.674 nan 8.230 nan 0.000 0.429 44 Q N 2.694 122.545 119.800 0.086 0.000 2.221 44 Q HA 0.416 4.756 4.340 -0.000 0.000 0.242 44 Q C -0.862 175.175 176.000 0.063 0.000 0.940 44 Q CA -0.518 55.333 55.803 0.080 0.000 0.896 44 Q CB 2.849 31.657 28.738 0.116 0.000 1.226 44 Q HN 0.395 nan 8.270 nan 0.000 0.463 45 V N 1.425 121.372 119.914 0.054 0.000 2.289 45 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 45 V C 0.271 176.393 176.094 0.047 0.000 1.026 45 V CA -0.188 62.142 62.300 0.050 0.000 0.807 45 V CB 1.078 32.927 31.823 0.044 0.000 1.044 45 V HN 0.708 nan 8.190 nan 0.000 0.443 46 S N 2.418 118.147 115.700 0.048 0.000 2.869 46 S HA 0.502 4.972 4.470 -0.000 0.000 0.237 46 S C 0.549 175.170 174.600 0.034 0.000 1.077 46 S CA 0.587 58.812 58.200 0.042 0.000 1.140 46 S CB 1.680 64.908 63.200 0.048 0.000 1.187 46 S HN 0.834 nan 8.310 nan 0.000 0.571 47 D N -2.649 117.767 120.400 0.026 0.000 1.863 47 D HA 0.214 4.854 4.640 -0.000 0.000 0.459 47 D C 0.613 176.918 176.300 0.008 0.000 0.993 47 D CA 1.037 55.046 54.000 0.015 0.000 0.982 47 D CB 0.330 41.138 40.800 0.012 0.000 1.764 47 D HN 0.395 nan 8.370 nan 0.000 0.538 48 V N -0.114 119.808 119.914 0.013 0.000 0.375 48 V HA -0.203 3.917 4.120 -0.000 0.000 0.092 48 V C 1.482 177.581 176.094 0.009 0.000 2.771 48 V CA 1.813 64.118 62.300 0.009 0.000 3.829 48 V CB -1.395 30.428 31.823 -0.001 0.000 1.080 48 V HN 0.333 nan 8.190 nan 0.000 1.138 49 D N 0.205 120.609 120.400 0.007 0.000 2.392 49 D HA 0.291 4.931 4.640 -0.000 0.000 0.228 49 D C 1.446 177.752 176.300 0.011 0.000 1.003 49 D CA 2.616 56.621 54.000 0.007 0.000 0.917 49 D CB -0.224 40.579 40.800 0.005 0.000 0.890 49 D HN 1.023 nan 8.370 nan 0.000 0.532 50 K N -1.711 118.698 120.400 0.016 0.000 2.529 50 K HA 0.691 5.011 4.320 -0.000 0.000 0.215 50 K C 1.226 177.841 176.600 0.026 0.000 1.286 50 K CA 0.536 56.834 56.287 0.019 0.000 0.997 50 K CB -0.762 31.751 32.500 0.021 0.000 1.063 50 K HN 1.197 nan 8.250 nan 0.000 0.590 51 L N 1.451 122.691 121.223 0.029 0.000 2.499 51 L HA 0.748 5.088 4.340 -0.000 0.000 0.273 51 L C 1.035 177.925 176.870 0.034 0.000 1.195 51 L CA -0.063 54.800 54.840 0.039 0.000 0.882 51 L CB -1.047 41.034 42.059 0.036 0.000 1.133 51 L HN 0.787 nan 8.230 nan 0.000 0.483 52 V N 1.631 121.569 119.914 0.041 0.000 2.785 52 V HA 0.563 4.683 4.120 -0.000 0.000 0.300 52 V C 1.315 177.427 176.094 0.030 0.000 1.062 52 V CA -0.400 61.917 62.300 0.029 0.000 1.029 52 V CB 0.483 32.319 31.823 0.021 0.000 1.024 52 V HN 2.117 nan 8.190 nan 0.000 0.477 53 C N 3.967 123.279 119.300 0.020 0.000 2.409 53 C HA 0.638 5.098 4.460 -0.000 0.000 0.398 53 C C 1.451 176.456 174.990 0.024 0.000 1.507 53 C CA 1.305 60.334 59.018 0.019 0.000 1.460 53 C CB -1.974 25.773 27.740 0.012 0.000 2.472 53 C HN 2.655 nan 8.230 nan 0.000 0.614 54 R N 1.008 121.526 120.500 0.030 0.000 3.096 54 R HA 0.166 4.506 4.340 -0.000 0.000 0.261 54 R C 0.096 176.436 176.300 0.066 0.000 0.988 54 R CA 2.140 58.264 56.100 0.039 0.000 0.661 54 R CB -2.568 27.749 30.300 0.028 0.000 1.274 54 R HN 2.522 nan 8.270 nan 0.000 0.416 55 D N 0.654 121.106 120.400 0.086 0.000 3.072 55 D HA 0.633 5.273 4.640 -0.000 0.000 0.250 55 D C 1.025 177.373 176.300 0.079 0.000 1.304 55 D CA 0.927 55.017 54.000 0.150 0.000 0.861 55 D CB -0.024 40.880 40.800 0.173 0.000 1.062 55 D HN 2.087 nan 8.370 nan 0.000 0.481 56 K N 0.667 121.105 120.400 0.063 0.000 2.277 56 K HA 0.060 4.380 4.320 -0.000 0.000 0.241 56 K C 0.280 176.893 176.600 0.021 0.000 1.338 56 K CA 0.464 56.773 56.287 0.036 0.000 1.296 56 K CB -1.363 31.158 32.500 0.034 0.000 0.719 56 K HN 0.873 nan 8.250 nan 0.000 0.537 57 L N 3.078 124.311 121.223 0.015 0.000 2.255 57 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 57 L C 1.071 177.945 176.870 0.006 0.000 1.046 57 L CA 0.198 55.042 54.840 0.006 0.000 0.816 57 L CB 1.374 43.436 42.059 0.004 0.000 1.197 57 L HN 0.757 nan 8.230 nan 0.000 0.427 58 S N 0.375 116.078 115.700 0.005 0.000 2.604 58 S HA 0.310 4.780 4.470 -0.000 0.000 0.235 58 S C 0.318 174.920 174.600 0.003 0.000 1.043 58 S CA -0.407 57.796 58.200 0.005 0.000 0.997 58 S CB 0.568 63.772 63.200 0.006 0.000 0.956 58 S HN 0.479 nan 8.310 nan 0.000 0.535 59 S N 0.579 116.281 115.700 0.002 0.000 2.546 59 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 59 S C 0.391 174.992 174.600 0.002 0.000 1.121 59 S CA -0.519 57.681 58.200 0.002 0.000 0.887 59 S CB 1.743 64.944 63.200 0.002 0.000 1.094 59 S HN 0.179 nan 8.310 nan 0.000 0.474 60 T N 1.671 116.226 114.554 0.002 0.000 2.977 60 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 60 T C 1.351 176.054 174.700 0.006 0.000 1.105 60 T CA 1.382 63.484 62.100 0.003 0.000 1.116 60 T CB -0.400 68.469 68.868 0.001 0.000 0.878 60 T HN 0.400 nan 8.240 nan 0.000 0.509 61 N N 1.357 120.059 118.700 0.004 0.000 2.381 61 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 61 N C 1.650 177.164 175.510 0.007 0.000 1.025 61 N CA 0.718 53.771 53.050 0.005 0.000 0.888 61 N CB -0.146 38.342 38.487 0.003 0.000 0.965 61 N HN 0.626 nan 8.380 nan 0.000 0.438 62 Q N -0.244 119.559 119.800 0.005 0.000 2.444 62 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 62 Q C -0.240 175.767 176.000 0.011 0.000 0.948 62 Q CA 0.221 56.025 55.803 0.003 0.000 0.946 62 Q CB 0.315 29.050 28.738 -0.006 0.000 1.027 62 Q HN 0.289 nan 8.270 nan 0.000 0.513 63 L N 1.613 122.848 121.223 0.020 0.000 2.272 63 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 63 L C -0.060 176.844 176.870 0.056 0.000 1.032 63 L CA -0.330 54.534 54.840 0.040 0.000 0.810 63 L CB 0.900 42.980 42.059 0.036 0.000 1.205 63 L HN -0.014 nan 8.230 nan 0.000 0.422 64 R N 1.728 122.273 120.500 0.076 0.000 2.744 64 R HA 0.538 4.878 4.340 -0.000 0.000 0.279 64 R C -0.978 175.388 176.300 0.110 0.000 0.977 64 R CA -0.705 55.440 56.100 0.076 0.000 0.906 64 R CB 2.644 32.971 30.300 0.045 0.000 1.197 64 R HN 0.656 nan 8.270 nan 0.000 0.463 65 S N 0.509 116.264 115.700 0.092 0.000 2.530 65 S HA 0.471 4.941 4.470 -0.000 0.000 0.322 65 S C -0.214 174.379 174.600 -0.012 0.000 1.085 65 S CA -0.749 57.457 58.200 0.010 0.000 1.096 65 S CB 1.662 64.908 63.200 0.078 0.000 0.988 65 S HN 0.225 nan 8.310 nan 0.000 0.466 66 V N 2.466 122.333 119.914 -0.079 0.000 2.612 66 V HA 0.816 4.936 4.120 -0.000 0.000 0.301 66 V C 0.712 176.769 176.094 -0.060 0.000 1.046 66 V CA -0.391 61.908 62.300 -0.002 0.000 0.946 66 V CB 2.046 33.862 31.823 -0.011 0.000 1.003 66 V HN 1.110 nan 8.190 nan 0.000 0.459 67 G N 4.485 113.286 108.800 0.002 0.000 2.866 67 G HA2 0.613 4.572 3.960 -0.000 0.000 0.318 67 G HA3 0.613 4.572 3.960 -0.000 0.000 0.318 67 G C -0.906 173.918 174.900 -0.127 0.000 1.336 67 G CA -0.381 44.543 45.100 -0.292 0.000 1.067 67 G HN 0.521 nan 8.290 nan 0.000 0.515 68 L N 1.754 122.917 121.223 -0.101 0.000 2.399 68 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 68 L C -0.160 176.672 176.870 -0.063 0.000 1.089 68 L CA -1.301 53.517 54.840 -0.036 0.000 0.802 68 L CB 1.261 43.306 42.059 -0.023 0.000 1.180 68 L HN 0.367 nan 8.230 nan 0.000 0.454 69 N N 1.444 120.124 118.700 -0.033 0.000 2.456 69 N HA 0.308 5.048 4.740 -0.000 0.000 0.296 69 N C 0.748 176.234 175.510 -0.041 0.000 1.102 69 N CA -0.662 52.352 53.050 -0.060 0.000 0.924 69 N CB 2.217 40.665 38.487 -0.065 0.000 1.186 69 N HN 0.559 nan 8.380 nan 0.000 0.492 70 L N 0.483 121.678 121.223 -0.047 0.000 2.131 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 70 L C 2.305 179.172 176.870 -0.005 0.000 1.092 70 L CA 1.142 55.964 54.840 -0.029 0.000 0.759 70 L CB -0.257 41.786 42.059 -0.026 0.000 0.903 70 L HN 0.718 nan 8.230 nan 0.000 0.435 71 E N 0.658 120.861 120.200 0.004 0.000 2.164 71 E HA -0.265 4.085 4.350 -0.000 0.000 0.206 71 E C 1.651 178.259 176.600 0.013 0.000 1.032 71 E CA 1.507 57.914 56.400 0.013 0.000 0.832 71 E CB -0.162 29.542 29.700 0.006 0.000 0.742 71 E HN 0.496 nan 8.360 nan 0.000 0.460 72 G N -0.787 108.020 108.800 0.012 0.000 3.383 72 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.251 72 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.251 72 G C 0.626 175.531 174.900 0.007 0.000 1.203 72 G CA -0.263 44.846 45.100 0.016 0.000 0.852 72 G HN 0.114 nan 8.290 nan 0.000 0.531 73 N N -0.208 118.493 118.700 0.001 0.000 2.210 73 N HA 0.183 4.923 4.740 -0.000 0.000 0.203 73 N C 1.649 177.157 175.510 -0.005 0.000 1.175 73 N CA 0.945 53.993 53.050 -0.004 0.000 0.894 73 N CB 1.385 39.865 38.487 -0.011 0.000 1.041 73 N HN 0.388 nan 8.380 nan 0.000 0.506 74 G N -0.143 108.656 108.800 -0.003 0.000 2.909 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.198 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.198 74 G C -0.214 174.680 174.900 -0.010 0.000 1.124 74 G CA -0.099 44.997 45.100 -0.007 0.000 0.796 74 G HN 0.081 nan 8.290 nan 0.000 0.489 75 V N 3.113 123.021 119.914 -0.009 0.000 2.971 75 V HA 0.187 4.307 4.120 -0.000 0.000 0.289 75 V C 1.534 177.621 176.094 -0.012 0.000 1.298 75 V CA 0.922 63.216 62.300 -0.010 0.000 1.374 75 V CB -0.634 31.192 31.823 0.005 0.000 0.823 75 V HN 1.573 nan 8.190 nan 0.000 0.473 76 A N 5.033 127.835 122.820 -0.029 0.000 2.409 76 A HA 0.509 4.829 4.320 -0.000 0.000 0.246 76 A C 1.162 178.730 177.584 -0.026 0.000 1.099 76 A CA 0.397 52.413 52.037 -0.035 0.000 0.789 76 A CB 0.143 19.109 19.000 -0.057 0.000 1.053 76 A HN 1.325 nan 8.150 nan 0.000 0.503 77 T N -2.082 112.458 114.554 -0.022 0.000 3.144 77 T HA 0.171 4.521 4.350 -0.000 0.000 0.290 77 T C -0.424 174.261 174.700 -0.024 0.000 0.966 77 T CA -0.138 61.965 62.100 0.006 0.000 0.907 77 T CB -0.241 68.620 68.868 -0.011 0.000 1.152 77 T HN 0.548 nan 8.240 nan 0.000 0.532 78 D N 2.697 123.068 120.400 -0.048 0.000 2.502 78 D HA 0.056 4.696 4.640 -0.000 0.000 0.249 78 D C 1.711 177.935 176.300 -0.127 0.000 1.188 78 D CA 0.046 54.018 54.000 -0.048 0.000 0.890 78 D CB 1.586 42.351 40.800 -0.058 0.000 1.140 78 D HN -0.022 nan 8.370 nan 0.000 0.505 79 V N 5.394 125.243 119.914 -0.110 0.000 2.311 79 V HA -0.283 3.837 4.120 -0.000 0.000 0.256 79 V C -0.639 175.147 176.094 -0.513 0.000 1.077 79 V CA 1.904 64.039 62.300 -0.276 0.000 1.067 79 V CB -1.365 30.207 31.823 -0.417 0.000 0.659 79 V HN 0.528 nan 8.190 nan 0.000 0.451 80 P HA -0.130 nan 4.420 nan 0.000 0.214 80 P C 2.123 179.207 177.300 -0.359 0.000 1.163 80 P CA 2.338 65.134 63.100 -0.507 0.000 0.883 80 P CB -0.256 31.311 31.700 -0.223 0.000 0.788 81 S N -0.447 115.084 115.700 -0.282 0.000 2.406 81 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 81 S C 2.141 176.500 174.600 -0.402 0.000 1.020 81 S CA 1.025 59.064 58.200 -0.268 0.000 0.965 81 S CB -1.456 61.636 63.200 -0.180 0.000 0.798 81 S HN 0.112 nan 8.310 nan 0.000 0.488 82 A N 1.915 124.443 122.820 -0.487 0.000 1.930 82 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 82 A C 2.365 179.124 177.584 -1.376 0.000 1.175 82 A CA 1.927 53.517 52.037 -0.746 0.000 0.627 82 A CB -1.496 17.076 19.000 -0.714 0.000 0.815 82 A HN 0.504 nan 8.150 nan 0.000 0.443 83 T N -0.389 113.483 114.554 -1.137 0.000 2.708 83 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 83 T C 1.937 176.149 174.700 -0.814 0.000 1.037 83 T CA 1.654 63.093 62.100 -1.102 0.000 1.146 83 T CB -0.205 68.358 68.868 -0.509 0.000 0.865 83 T HN 0.607 nan 8.240 nan 0.000 0.435 84 K N 0.762 120.831 120.400 -0.552 0.000 2.362 84 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 84 K C 2.368 178.740 176.600 -0.381 0.000 1.045 84 K CA 1.060 57.128 56.287 -0.365 0.000 0.936 84 K CB -0.030 32.317 32.500 -0.255 0.000 0.747 84 K HN 0.160 nan 8.250 nan 0.000 0.467 85 R N -0.501 119.634 120.500 -0.609 0.000 2.093 85 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 85 R C 0.196 176.226 176.300 -0.450 0.000 1.101 85 R CA 0.586 56.352 56.100 -0.556 0.000 0.979 85 R CB 0.144 30.056 30.300 -0.646 0.000 0.877 85 R HN 0.114 nan 8.270 nan 0.000 0.441 86 W N -0.180 120.977 121.300 -0.239 0.000 2.213 86 W HA 0.611 5.271 4.660 -0.000 0.000 0.356 86 W C 0.285 176.789 176.519 -0.024 0.000 1.273 86 W CA -0.797 56.475 57.345 -0.122 0.000 1.391 86 W CB -0.060 29.432 29.460 0.052 0.000 1.187 86 W HN 0.100 nan 8.180 nan 0.000 0.649 87 G N -0.316 108.651 108.800 0.279 0.000 2.645 87 G HA2 0.679 4.639 3.960 -0.000 0.000 0.292 87 G HA3 0.679 4.639 3.960 -0.000 0.000 0.292 87 G C -2.459 172.562 174.900 0.202 0.000 1.415 87 G CA -0.867 44.386 45.100 0.255 0.000 0.785 87 G HN 0.166 nan 8.290 nan 0.000 0.483 88 F N -0.055 120.026 119.950 0.218 0.000 2.523 88 F HA 0.910 5.437 4.527 -0.000 0.000 0.329 88 F C 0.622 176.561 175.800 0.232 0.000 1.061 88 F CA -0.565 57.573 58.000 0.231 0.000 0.967 88 F CB 2.441 41.536 39.000 0.157 0.000 1.218 88 F HN 0.527 nan 8.300 nan 0.000 0.480 89 R N 0.742 121.526 120.500 0.474 0.000 3.197 89 R HA 0.368 4.708 4.340 -0.000 0.000 0.261 89 R C -1.939 174.588 176.300 0.379 0.000 1.015 89 R CA -0.351 55.946 56.100 0.327 0.000 0.949 89 R CB 1.351 31.749 30.300 0.164 0.000 1.256 89 R HN 0.819 nan 8.270 nan 0.000 0.514 90 S N 0.192 116.026 115.700 0.224 0.000 2.798 90 S HA 0.765 5.235 4.470 -0.000 0.000 0.312 90 S C 0.832 175.530 174.600 0.164 0.000 1.122 90 S CA -0.078 58.242 58.200 0.201 0.000 0.949 90 S CB 1.744 65.002 63.200 0.095 0.000 1.235 90 S HN 1.338 nan 8.310 nan 0.000 0.552 91 G N -1.118 107.777 108.800 0.159 0.000 2.184 91 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 91 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 91 G C -0.143 174.833 174.900 0.127 0.000 0.975 91 G CA 0.172 45.342 45.100 0.116 0.000 0.642 91 G HN 1.111 nan 8.290 nan 0.000 0.536 92 V N 3.190 123.225 119.914 0.203 0.000 2.376 92 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 92 V C -1.742 174.556 176.094 0.339 0.000 1.015 92 V CA -1.502 60.902 62.300 0.174 0.000 0.834 92 V CB 2.045 33.834 31.823 -0.056 0.000 1.001 92 V HN 0.215 nan 8.190 nan 0.000 0.428 93 P HA 0.244 nan 4.420 nan 0.000 0.271 93 P C -2.586 174.742 177.300 0.047 0.000 1.216 93 P CA -1.179 62.006 63.100 0.141 0.000 0.771 93 P CB 0.261 32.022 31.700 0.102 0.000 0.864 94 P HA 0.263 nan 4.420 nan 0.000 0.271 94 P C -0.395 176.865 177.300 -0.068 0.000 1.218 94 P CA 0.048 62.973 63.100 -0.292 0.000 0.780 94 P CB 0.655 31.922 31.700 -0.721 0.000 0.901 95 K N 1.027 121.449 120.400 0.036 0.000 2.395 95 K HA 0.693 5.013 4.320 -0.000 0.000 0.247 95 K C -1.082 175.591 176.600 0.122 0.000 0.973 95 K CA -1.070 55.270 56.287 0.089 0.000 0.828 95 K CB 1.842 34.422 32.500 0.134 0.000 1.272 95 K HN 0.165 nan 8.250 nan 0.000 0.439 96 V N 1.640 121.610 119.914 0.093 0.000 2.733 96 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 96 V C -0.721 175.394 176.094 0.035 0.000 1.084 96 V CA -0.911 61.439 62.300 0.083 0.000 0.905 96 V CB 2.000 33.868 31.823 0.075 0.000 1.010 96 V HN 0.461 nan 8.190 nan 0.000 0.424 97 V N 3.216 123.121 119.914 -0.016 0.000 3.166 97 V HA 0.665 4.785 4.120 -0.000 0.000 0.317 97 V C -0.445 175.667 176.094 0.030 0.000 1.136 97 V CA -0.847 61.444 62.300 -0.015 0.000 1.035 97 V CB 2.339 34.108 31.823 -0.090 0.000 1.110 97 V HN 1.008 nan 8.190 nan 0.000 0.450 98 N N 0.637 119.372 118.700 0.059 0.000 2.284 98 N HA 0.402 5.142 4.740 -0.000 0.000 0.300 98 N C -1.572 174.006 175.510 0.113 0.000 1.047 98 N CA -0.428 52.662 53.050 0.067 0.000 0.821 98 N CB 2.360 40.850 38.487 0.004 0.000 1.337 98 N HN 0.678 nan 8.380 nan 0.000 0.482 99 Y N -0.234 120.041 120.300 -0.042 0.000 2.468 99 Y HA 0.551 5.101 4.550 -0.000 0.000 0.342 99 Y C 0.646 176.523 175.900 -0.038 0.000 1.021 99 Y CA -0.964 57.101 58.100 -0.058 0.000 1.079 99 Y CB 1.404 39.811 38.460 -0.089 0.000 1.226 99 Y HN 0.536 nan 8.280 nan 0.000 0.460 100 E N 2.306 122.482 120.200 -0.039 0.000 2.216 100 E HA 0.368 4.718 4.350 -0.000 0.000 0.192 100 E C -0.283 176.257 176.600 -0.100 0.000 0.973 100 E CA 0.615 56.956 56.400 -0.099 0.000 0.851 100 E CB 0.424 30.113 29.700 -0.020 0.000 0.804 100 E HN 0.703 nan 8.360 nan 0.000 0.477 101 A N 0.861 123.699 122.820 0.030 0.000 2.381 101 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 101 A C -0.138 177.575 177.584 0.215 0.000 1.049 101 A CA -0.393 51.679 52.037 0.058 0.000 0.715 101 A CB 1.603 20.634 19.000 0.051 0.000 1.222 101 A HN 0.152 nan 8.150 nan 0.000 0.428 102 G N 0.039 108.958 108.800 0.197 0.000 2.753 102 G HA2 0.623 4.583 3.960 -0.000 0.000 0.285 102 G HA3 0.623 4.583 3.960 -0.000 0.000 0.285 102 G C -0.745 174.289 174.900 0.224 0.000 1.344 102 G CA -0.397 44.902 45.100 0.331 0.000 1.050 102 G HN 0.789 nan 8.290 nan 0.000 0.532 103 E N -0.596 119.783 120.200 0.299 0.000 2.210 103 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 103 E C -1.082 175.748 176.600 0.384 0.000 0.883 103 E CA -0.889 55.686 56.400 0.292 0.000 0.761 103 E CB 1.416 31.240 29.700 0.208 0.000 1.156 103 E HN 0.393 nan 8.360 nan 0.000 0.412 104 W N 2.551 123.956 121.300 0.175 0.000 2.391 104 W HA 0.100 4.760 4.660 -0.000 0.000 0.339 104 W C 0.339 176.956 176.519 0.163 0.000 1.252 104 W CA 0.532 57.981 57.345 0.174 0.000 1.304 104 W CB 0.412 29.927 29.460 0.092 0.000 1.179 104 W HN 0.482 nan 8.180 nan 0.000 0.567 105 A N 3.046 126.085 122.820 0.364 0.000 2.340 105 A HA 0.409 4.729 4.320 -0.000 0.000 0.331 105 A C 0.866 178.569 177.584 0.198 0.000 1.140 105 A CA -0.570 51.575 52.037 0.179 0.000 0.801 105 A CB 1.306 20.289 19.000 -0.029 0.000 1.234 105 A HN 0.651 nan 8.150 nan 0.000 0.469 106 E N 0.683 120.976 120.200 0.155 0.000 2.122 106 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 106 E C -0.411 176.334 176.600 0.241 0.000 0.977 106 E CA 0.968 57.495 56.400 0.213 0.000 0.820 106 E CB 0.094 29.910 29.700 0.193 0.000 0.770 106 E HN 0.721 nan 8.360 nan 0.000 0.462 107 N N -1.174 117.560 118.700 0.057 0.000 2.225 107 N HA 0.301 5.041 4.740 -0.000 0.000 0.298 107 N C -1.182 174.103 175.510 -0.376 0.000 1.076 107 N CA -0.366 52.620 53.050 -0.107 0.000 0.792 107 N CB 2.006 40.328 38.487 -0.275 0.000 1.498 107 N HN -0.103 nan 8.380 nan 0.000 0.474 108 c N 0.673 118.955 118.600 -0.529 0.000 3.318 108 c HA 0.629 5.199 4.570 -0.000 0.000 0.329 108 c C -1.615 171.890 174.090 -0.975 0.000 1.449 108 c CA -0.770 55.133 56.329 -0.710 0.000 1.397 108 c CB 0.872 43.195 42.510 -0.312 0.000 1.810 108 c HN 0.730 nan 8.230 nan 0.000 0.449 109 Y N 0.551 120.544 120.300 -0.511 0.000 2.524 109 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 109 Y C -0.108 175.646 175.900 -0.243 0.000 1.005 109 Y CA -0.646 57.246 58.100 -0.345 0.000 1.025 109 Y CB 1.227 39.501 38.460 -0.309 0.000 1.275 109 Y HN 0.579 nan 8.280 nan 0.000 0.460 110 N N 3.172 122.015 118.700 0.239 0.000 2.448 110 N HA 0.401 5.141 4.740 -0.000 0.000 0.279 110 N C -2.056 173.636 175.510 0.303 0.000 1.025 110 N CA -0.296 52.925 53.050 0.284 0.000 0.898 110 N CB 1.070 39.692 38.487 0.225 0.000 1.303 110 N HN 0.726 nan 8.380 nan 0.000 0.495 111 L N 2.970 124.376 121.223 0.305 0.000 2.277 111 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 111 L C 0.053 176.990 176.870 0.112 0.000 1.028 111 L CA -0.409 54.548 54.840 0.195 0.000 0.835 111 L CB 1.307 43.463 42.059 0.161 0.000 1.215 111 L HN 0.370 nan 8.230 nan 0.000 0.425 112 E N 6.025 126.280 120.200 0.093 0.000 2.751 112 E HA 0.330 4.680 4.350 -0.000 0.000 0.219 112 E C -0.727 175.886 176.600 0.022 0.000 1.060 112 E CA -0.176 56.262 56.400 0.063 0.000 0.893 112 E CB 1.537 31.289 29.700 0.087 0.000 1.300 112 E HN 0.545 nan 8.360 nan 0.000 0.433 113 I N -1.409 119.140 120.570 -0.034 0.000 2.846 113 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 113 I C -0.623 175.467 176.117 -0.045 0.000 1.053 113 I CA -0.874 60.380 61.300 -0.077 0.000 1.050 113 I CB 2.127 39.975 38.000 -0.253 0.000 1.239 113 I HN -0.071 nan 8.210 nan 0.000 0.439 114 K N 2.971 123.348 120.400 -0.038 0.000 2.439 114 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 114 K C -1.425 175.150 176.600 -0.041 0.000 1.032 114 K CA -1.134 55.136 56.287 -0.028 0.000 0.882 114 K CB 2.269 34.762 32.500 -0.013 0.000 1.420 114 K HN 0.631 nan 8.250 nan 0.000 0.455 115 K N -0.146 120.226 120.400 -0.046 0.000 2.118 115 K HA 0.328 4.648 4.320 -0.000 0.000 0.254 115 K C -2.385 174.194 176.600 -0.034 0.000 0.961 115 K CA -1.953 54.302 56.287 -0.052 0.000 0.876 115 K CB 1.287 33.743 32.500 -0.073 0.000 1.077 115 K HN 0.022 nan 8.250 nan 0.000 0.440 116 P HA -0.258 nan 4.420 nan 0.000 0.221 116 P C -0.389 176.900 177.300 -0.018 0.000 1.153 116 P CA 1.750 64.837 63.100 -0.022 0.000 0.858 116 P CB -0.139 31.547 31.700 -0.023 0.000 0.783 117 D N -2.401 117.987 120.400 -0.020 0.000 3.133 117 D HA 0.381 5.021 4.640 -0.000 0.000 0.288 117 D C 1.204 177.496 176.300 -0.013 0.000 1.346 117 D CA -0.269 53.722 54.000 -0.015 0.000 0.934 117 D CB -0.373 40.418 40.800 -0.016 0.000 1.042 117 D HN 0.209 nan 8.370 nan 0.000 0.506 118 G N 0.943 109.737 108.800 -0.011 0.000 2.950 118 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.299 118 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.299 118 G C 0.268 175.161 174.900 -0.012 0.000 1.310 118 G CA -0.012 45.084 45.100 -0.008 0.000 0.994 118 G HN 0.933 nan 8.290 nan 0.000 0.575 119 S N 1.486 117.178 115.700 -0.013 0.000 4.604 119 S HA -0.045 4.425 4.470 -0.000 0.000 0.319 119 S C 0.382 174.971 174.600 -0.018 0.000 0.589 119 S CA 1.692 59.881 58.200 -0.018 0.000 1.239 119 S CB -0.113 63.071 63.200 -0.026 0.000 2.279 119 S HN 0.922 nan 8.310 nan 0.000 0.322 120 E N 0.890 121.084 120.200 -0.011 0.000 2.415 120 E HA 0.117 4.467 4.350 -0.000 0.000 0.262 120 E C 1.020 177.617 176.600 -0.005 0.000 1.038 120 E CA -0.007 56.391 56.400 -0.004 0.000 0.921 120 E CB 0.378 30.082 29.700 0.007 0.000 0.950 120 E HN 0.649 nan 8.360 nan 0.000 0.438 121 c N 2.592 121.198 118.600 0.011 0.000 2.475 121 c HA 0.115 4.685 4.570 -0.000 0.000 0.279 121 c C 0.564 174.737 174.090 0.139 0.000 1.322 121 c CA 0.001 56.363 56.329 0.054 0.000 1.734 121 c CB -0.588 41.965 42.510 0.071 0.000 2.005 121 c HN 0.457 nan 8.230 nan 0.000 0.495 122 L N 1.482 122.752 121.223 0.078 0.000 2.342 122 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 122 L C -2.200 174.680 176.870 0.017 0.000 1.008 122 L CA -1.817 53.043 54.840 0.033 0.000 0.818 122 L CB 0.678 42.727 42.059 -0.016 0.000 1.296 122 L HN -0.099 nan 8.230 nan 0.000 0.427 123 P HA 0.063 nan 4.420 nan 0.000 0.270 123 P C -0.619 176.741 177.300 0.100 0.000 1.227 123 P CA -0.281 62.865 63.100 0.077 0.000 0.788 123 P CB 0.639 32.449 31.700 0.182 0.000 0.926 124 A N 0.909 123.790 122.820 0.101 0.000 2.272 124 A HA 0.554 4.874 4.320 -0.000 0.000 0.275 124 A C 0.210 177.864 177.584 0.117 0.000 1.096 124 A CA -0.269 51.820 52.037 0.086 0.000 0.822 124 A CB -0.144 18.882 19.000 0.044 0.000 1.088 124 A HN 0.580 nan 8.150 nan 0.000 0.495 125 A N 2.250 125.072 122.820 0.003 0.000 2.302 125 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 125 A C -1.959 175.494 177.584 -0.217 0.000 1.235 125 A CA -1.358 50.547 52.037 -0.219 0.000 0.876 125 A CB -0.579 18.223 19.000 -0.330 0.000 1.133 125 A HN 0.667 nan 8.150 nan 0.000 0.533 126 P HA 0.164 nan 4.420 nan 0.000 0.272 126 P C -0.545 176.649 177.300 -0.177 0.000 1.240 126 P CA -0.357 62.653 63.100 -0.150 0.000 0.791 126 P CB 0.422 32.057 31.700 -0.108 0.000 0.978 127 D N -0.415 119.918 120.400 -0.112 0.000 2.461 127 D HA 0.178 4.818 4.640 -0.000 0.000 0.231 127 D C 1.692 177.919 176.300 -0.123 0.000 1.208 127 D CA 2.180 56.120 54.000 -0.100 0.000 0.879 127 D CB -0.321 40.439 40.800 -0.067 0.000 1.220 127 D HN 0.724 nan 8.370 nan 0.000 0.480 128 G N 0.676 109.412 108.800 -0.107 0.000 2.458 128 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.237 128 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.237 128 G C 0.575 175.397 174.900 -0.130 0.000 1.113 128 G CA 0.168 45.205 45.100 -0.105 0.000 0.655 128 G HN 0.553 nan 8.290 nan 0.000 0.513 129 I N 2.448 122.899 120.570 -0.199 0.000 2.505 129 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 129 I C 1.091 177.090 176.117 -0.196 0.000 1.104 129 I CA 0.151 61.291 61.300 -0.266 0.000 1.387 129 I CB 0.460 38.125 38.000 -0.560 0.000 1.404 129 I HN 0.226 nan 8.210 nan 0.000 0.528 130 R N 3.658 124.108 120.500 -0.083 0.000 2.960 130 R HA 0.595 4.935 4.340 -0.000 0.000 0.249 130 R C 0.026 176.397 176.300 0.118 0.000 1.192 130 R CA -0.988 55.104 56.100 -0.013 0.000 1.035 130 R CB 1.063 31.350 30.300 -0.023 0.000 1.234 130 R HN 0.661 nan 8.270 nan 0.000 0.493 131 G N 0.755 109.635 108.800 0.134 0.000 2.378 131 G HA2 0.172 4.132 3.960 -0.000 0.000 0.255 131 G HA3 0.172 4.132 3.960 -0.000 0.000 0.255 131 G C -0.449 174.587 174.900 0.225 0.000 1.270 131 G CA -0.221 45.021 45.100 0.237 0.000 0.876 131 G HN 0.458 nan 8.290 nan 0.000 0.521 132 F N 4.164 124.215 119.950 0.168 0.000 2.623 132 F HA 0.060 4.587 4.527 -0.000 0.000 0.381 132 F C -0.917 174.884 175.800 0.002 0.000 1.081 132 F CA -0.955 57.102 58.000 0.096 0.000 1.293 132 F CB 0.998 40.044 39.000 0.077 0.000 1.006 132 F HN 0.351 nan 8.300 nan 0.000 0.578 133 P HA -0.094 nan 4.420 nan 0.000 0.217 133 P C -0.438 176.638 177.300 -0.374 0.000 1.151 133 P CA 1.416 64.247 63.100 -0.448 0.000 0.828 133 P CB 0.274 31.628 31.700 -0.575 0.000 0.788 134 R N -0.416 119.859 120.500 -0.375 0.000 2.422 134 R HA 0.411 4.751 4.340 -0.000 0.000 0.307 134 R C -1.336 174.991 176.300 0.045 0.000 1.004 134 R CA -0.394 55.480 56.100 -0.376 0.000 0.882 134 R CB 0.372 30.030 30.300 -1.069 0.000 1.164 134 R HN 0.054 nan 8.270 nan 0.000 0.489 135 c N 1.835 120.462 118.600 0.044 0.000 2.482 135 c HA 0.436 5.006 4.570 -0.000 0.000 0.317 135 c C 1.841 175.967 174.090 0.061 0.000 1.197 135 c CA -0.835 55.551 56.329 0.095 0.000 1.432 135 c CB 2.362 44.919 42.510 0.078 0.000 2.062 135 c HN 0.867 nan 8.230 nan 0.000 0.471 136 R N 0.897 121.432 120.500 0.058 0.000 2.093 136 R HA 0.079 4.419 4.340 -0.000 0.000 0.224 136 R C -0.609 175.437 176.300 -0.424 0.000 1.101 136 R CA 1.304 57.306 56.100 -0.163 0.000 0.979 136 R CB 0.175 30.356 30.300 -0.198 0.000 0.877 136 R HN 0.773 nan 8.270 nan 0.000 0.441 137 Y N -0.508 119.836 120.300 0.074 0.000 2.406 137 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 137 Y C -0.875 175.068 175.900 0.071 0.000 0.975 137 Y CA -1.219 56.907 58.100 0.043 0.000 1.056 137 Y CB 2.309 40.800 38.460 0.052 0.000 1.210 137 Y HN -0.331 nan 8.280 nan 0.000 0.448 138 V N 3.116 123.134 119.914 0.172 0.000 2.459 138 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 138 V C -0.353 175.851 176.094 0.185 0.000 1.029 138 V CA -0.879 61.515 62.300 0.158 0.000 0.874 138 V CB 1.093 32.980 31.823 0.107 0.000 0.985 138 V HN 0.787 nan 8.190 nan 0.000 0.438 139 H N 3.900 123.000 119.070 0.050 0.000 2.628 139 H HA 0.243 4.799 4.556 -0.000 0.000 0.250 139 H C 0.012 175.505 175.328 0.275 0.000 1.442 139 H CA -0.499 55.678 56.048 0.215 0.000 1.282 139 H CB 0.834 30.625 29.762 0.049 0.000 1.487 139 H HN 0.515 nan 8.280 nan 0.000 0.544 140 K N 3.026 123.679 120.400 0.421 0.000 2.166 140 K HA 0.089 4.409 4.320 -0.000 0.000 0.273 140 K C -0.226 176.642 176.600 0.447 0.000 1.095 140 K CA -0.262 56.243 56.287 0.362 0.000 0.985 140 K CB 0.114 32.781 32.500 0.279 0.000 1.172 140 K HN 0.284 nan 8.250 nan 0.000 0.401 141 V N 3.623 123.758 119.914 0.367 0.000 2.276 141 V HA -0.006 4.114 4.120 -0.000 0.000 0.249 141 V C 0.546 176.801 176.094 0.268 0.000 1.160 141 V CA -0.163 62.352 62.300 0.359 0.000 1.042 141 V CB 0.432 32.454 31.823 0.331 0.000 1.224 141 V HN 0.603 nan 8.190 nan 0.000 0.496 142 S N 3.163 119.028 115.700 0.274 0.000 2.592 142 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 142 S C 0.507 175.202 174.600 0.157 0.000 1.326 142 S CA 0.605 58.913 58.200 0.181 0.000 1.024 142 S CB 1.072 64.380 63.200 0.181 0.000 0.921 142 S HN 1.160 nan 8.310 nan 0.000 0.527 143 G N 1.119 109.967 108.800 0.081 0.000 2.368 143 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 143 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 143 G C -0.862 174.045 174.900 0.011 0.000 1.291 143 G CA 0.039 45.175 45.100 0.059 0.000 0.903 143 G HN 0.893 nan 8.290 nan 0.000 0.483 144 T N -1.473 113.091 114.554 0.016 0.000 2.932 144 T HA 0.823 5.173 4.350 -0.000 0.000 0.318 144 T C -0.063 174.657 174.700 0.034 0.000 1.265 144 T CA 0.991 63.093 62.100 0.003 0.000 1.036 144 T CB 1.324 70.191 68.868 -0.003 0.000 1.209 144 T HN 2.253 nan 8.240 nan 0.000 0.484 145 G N 2.928 111.740 108.800 0.020 0.000 2.554 145 G HA2 0.754 4.714 3.960 -0.000 0.000 0.306 145 G HA3 0.754 4.714 3.960 -0.000 0.000 0.306 145 G C -3.353 171.521 174.900 -0.042 0.000 1.320 145 G CA -0.866 44.254 45.100 0.034 0.000 0.800 145 G HN 0.629 nan 8.290 nan 0.000 0.481 146 P HA 0.453 nan 4.420 nan 0.000 0.292 146 P C -0.683 176.447 177.300 -0.283 0.000 1.283 146 P CA -0.509 62.513 63.100 -0.130 0.000 0.835 146 P CB 1.813 33.460 31.700 -0.088 0.000 1.017 147 c N 2.754 121.145 118.600 -0.348 0.000 2.955 147 c HA 0.520 5.090 4.570 -0.000 0.000 0.262 147 c C 1.014 174.909 174.090 -0.325 0.000 1.279 147 c CA -0.566 55.368 56.329 -0.659 0.000 1.615 147 c CB -1.012 41.140 42.510 -0.597 0.000 1.755 147 c HN 0.604 nan 8.230 nan 0.000 0.452 148 A N 1.927 124.626 122.820 -0.201 0.000 2.639 148 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 148 A C 0.811 178.447 177.584 0.087 0.000 1.443 148 A CA 0.906 52.922 52.037 -0.036 0.000 1.117 148 A CB -0.822 18.175 19.000 -0.004 0.000 1.098 148 A HN 1.476 nan 8.150 nan 0.000 0.552 149 G N 2.157 111.022 108.800 0.107 0.000 2.521 149 G HA2 0.134 4.094 3.960 -0.000 0.000 0.589 149 G HA3 0.134 4.094 3.960 -0.000 0.000 0.589 149 G C -0.269 174.756 174.900 0.209 0.000 1.501 149 G CA -0.200 45.033 45.100 0.221 0.000 0.887 149 G HN 0.324 nan 8.290 nan 0.000 0.654 150 D N 0.142 120.566 120.400 0.040 0.000 2.144 150 D HA 0.068 4.708 4.640 -0.000 0.000 0.200 150 D C 0.911 176.943 176.300 -0.447 0.000 0.978 150 D CA 1.484 55.324 54.000 -0.266 0.000 0.833 150 D CB 0.083 40.594 40.800 -0.482 0.000 0.961 150 D HN 0.345 nan 8.370 nan 0.000 0.470 151 F N -0.570 119.423 119.950 0.072 0.000 2.618 151 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 151 F C -0.058 175.469 175.800 -0.454 0.000 1.061 151 F CA -1.424 56.415 58.000 -0.268 0.000 0.974 151 F CB 1.662 40.345 39.000 -0.528 0.000 1.310 151 F HN -0.323 nan 8.300 nan 0.000 0.491 152 A N 1.753 124.191 122.820 -0.637 0.000 2.291 152 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 152 A C -1.422 175.803 177.584 -0.598 0.000 1.224 152 A CA -0.376 51.173 52.037 -0.813 0.000 0.821 152 A CB 0.051 18.295 19.000 -1.259 0.000 1.172 152 A HN 0.547 nan 8.150 nan 0.000 0.494 153 F N 0.744 120.644 119.950 -0.083 0.000 2.461 153 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 153 F C 1.014 176.996 175.800 0.303 0.000 1.073 153 F CA -0.477 57.602 58.000 0.132 0.000 1.017 153 F CB 0.756 39.810 39.000 0.090 0.000 1.301 153 F HN 0.578 nan 8.300 nan 0.000 0.492 154 H N 1.122 120.434 119.070 0.403 0.000 2.548 154 H HA 0.245 4.801 4.556 -0.000 0.000 0.331 154 H C -0.071 175.334 175.328 0.128 0.000 1.093 154 H CA -0.086 56.064 56.048 0.171 0.000 1.367 154 H CB 1.333 30.942 29.762 -0.256 0.000 1.455 154 H HN 0.562 nan 8.280 nan 0.000 0.519 155 K N 3.174 123.617 120.400 0.073 0.000 2.476 155 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 155 K C 0.252 176.923 176.600 0.119 0.000 1.025 155 K CA 0.339 56.674 56.287 0.080 0.000 1.138 155 K CB 0.656 33.159 32.500 0.005 0.000 0.860 155 K HN 0.639 nan 8.250 nan 0.000 0.515 156 E N -0.816 119.570 120.200 0.310 0.000 2.743 156 E HA 0.109 4.459 4.350 -0.000 0.000 0.222 156 E C 0.664 177.267 176.600 0.004 0.000 0.959 156 E CA 0.133 56.627 56.400 0.156 0.000 1.198 156 E CB 1.383 31.193 29.700 0.184 0.000 1.100 156 E HN 0.341 nan 8.360 nan 0.000 0.518 157 G N 1.887 110.664 108.800 -0.038 0.000 2.345 157 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 157 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 157 G C 0.693 175.263 174.900 -0.550 0.000 1.058 157 G CA -0.273 44.679 45.100 -0.246 0.000 0.632 157 G HN 0.521 nan 8.290 nan 0.000 0.508 158 A N 0.570 122.974 122.820 -0.693 0.000 2.624 158 A HA 0.400 4.720 4.320 -0.000 0.000 0.231 158 A C 0.218 177.285 177.584 -0.862 0.000 1.034 158 A CA 0.893 52.401 52.037 -0.883 0.000 0.754 158 A CB -0.203 18.009 19.000 -1.314 0.000 0.953 158 A HN 0.929 nan 8.150 nan 0.000 0.509 159 F N 0.055 119.767 119.950 -0.397 0.000 2.377 159 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 159 F C 0.054 175.612 175.800 -0.403 0.000 1.094 159 F CA -0.214 57.613 58.000 -0.289 0.000 1.093 159 F CB 1.117 40.048 39.000 -0.115 0.000 1.214 159 F HN 0.440 nan 8.300 nan 0.000 0.518 160 F N 3.073 123.054 119.950 0.052 0.000 2.413 160 F HA 0.295 4.822 4.527 -0.000 0.000 0.359 160 F C -0.021 175.675 175.800 -0.174 0.000 1.122 160 F CA -0.516 57.385 58.000 -0.166 0.000 1.160 160 F CB 0.178 38.869 39.000 -0.514 0.000 1.146 160 F HN 0.076 nan 8.300 nan 0.000 0.514 161 L N 5.638 126.857 121.223 -0.007 0.000 2.295 161 L HA 0.273 4.613 4.340 -0.000 0.000 0.288 161 L C -0.447 176.568 176.870 0.243 0.000 1.079 161 L CA -0.408 54.501 54.840 0.115 0.000 0.830 161 L CB -0.217 41.870 42.059 0.048 0.000 1.200 161 L HN 0.587 nan 8.230 nan 0.000 0.438 162 Y N 0.410 121.012 120.300 0.504 0.000 2.518 162 Y HA 0.106 4.656 4.550 -0.000 0.000 0.332 162 Y C 0.858 176.951 175.900 0.321 0.000 1.276 162 Y CA -0.893 57.454 58.100 0.411 0.000 1.418 162 Y CB 0.421 39.005 38.460 0.208 0.000 1.527 162 Y HN 0.457 nan 8.280 nan 0.000 0.549 163 D N 1.121 121.685 120.400 0.273 0.000 2.497 163 D HA -0.089 4.551 4.640 -0.000 0.000 0.285 163 D C 0.281 176.500 176.300 -0.135 0.000 1.452 163 D CA 0.819 54.805 54.000 -0.023 0.000 1.132 163 D CB -0.339 40.427 40.800 -0.056 0.000 1.132 163 D HN 0.606 nan 8.370 nan 0.000 0.555 164 R N 0.544 120.795 120.500 -0.416 0.000 3.994 164 R HA -0.194 4.146 4.340 -0.000 0.000 0.403 164 R C -0.389 175.679 176.300 -0.387 0.000 1.126 164 R CA 0.803 56.422 56.100 -0.803 0.000 1.143 164 R CB -1.600 28.415 30.300 -0.474 0.000 1.695 164 R HN 0.461 nan 8.270 nan 0.000 0.555 165 L N -0.145 121.104 121.223 0.044 0.000 2.385 165 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 165 L C -0.140 176.984 176.870 0.423 0.000 0.990 165 L CA -0.815 54.144 54.840 0.198 0.000 0.821 165 L CB 2.089 44.208 42.059 0.100 0.000 1.279 165 L HN 0.040 nan 8.230 nan 0.000 0.412 166 A N 2.067 125.066 122.820 0.298 0.000 2.258 166 A HA 0.684 5.004 4.320 -0.000 0.000 0.316 166 A C -0.321 177.378 177.584 0.190 0.000 1.279 166 A CA -0.321 51.826 52.037 0.182 0.000 0.876 166 A CB 1.450 20.346 19.000 -0.173 0.000 1.170 166 A HN 0.591 nan 8.150 nan 0.000 0.520 167 S N 0.703 116.656 115.700 0.421 0.000 2.664 167 S HA 0.560 5.030 4.470 -0.000 0.000 0.304 167 S C 1.152 176.079 174.600 0.544 0.000 1.099 167 S CA 0.274 58.738 58.200 0.440 0.000 1.003 167 S CB 1.168 64.706 63.200 0.565 0.000 1.092 167 S HN 1.153 nan 8.310 nan 0.000 0.525 168 T N 0.001 114.798 114.554 0.406 0.000 3.188 168 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 168 T C -0.030 174.778 174.700 0.180 0.000 1.077 168 T CA -0.181 62.153 62.100 0.389 0.000 0.967 168 T CB -0.437 68.638 68.868 0.345 0.000 1.006 168 T HN 0.285 nan 8.240 nan 0.000 0.552 169 V N 2.060 121.903 119.914 -0.118 0.000 2.841 169 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 169 V C -0.242 175.176 176.094 -1.127 0.000 1.090 169 V CA -1.567 60.257 62.300 -0.793 0.000 0.930 169 V CB 2.287 33.473 31.823 -1.061 0.000 1.014 169 V HN 0.453 nan 8.190 nan 0.000 0.425 170 I N 1.630 121.303 120.570 -1.495 0.000 2.352 170 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 170 I C -0.862 174.818 176.117 -0.728 0.000 1.036 170 I CA -0.337 60.216 61.300 -1.246 0.000 1.336 170 I CB 0.037 37.199 38.000 -1.395 0.000 1.407 170 I HN 0.459 nan 8.210 nan 0.000 0.497 171 Y N 4.319 124.412 120.300 -0.344 0.000 2.335 171 Y HA 0.432 4.981 4.550 -0.000 0.000 0.323 171 Y C 0.844 176.677 175.900 -0.112 0.000 1.224 171 Y CA -0.665 57.296 58.100 -0.231 0.000 1.241 171 Y CB 0.699 38.969 38.460 -0.316 0.000 1.235 171 Y HN 0.592 nan 8.280 nan 0.000 0.492 172 R N 0.755 121.305 120.500 0.083 0.000 2.679 172 R HA 0.283 4.623 4.340 -0.000 0.000 0.268 172 R C 0.990 177.352 176.300 0.103 0.000 1.044 172 R CA 0.866 57.009 56.100 0.072 0.000 1.105 172 R CB -0.073 30.261 30.300 0.055 0.000 0.989 172 R HN 1.014 nan 8.270 nan 0.000 0.447 173 G N 1.971 110.840 108.800 0.116 0.000 2.296 173 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.282 173 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.282 173 G C -0.033 174.954 174.900 0.146 0.000 1.014 173 G CA 1.027 46.200 45.100 0.122 0.000 0.812 173 G HN 0.724 nan 8.290 nan 0.000 0.508 174 T N -0.055 114.627 114.554 0.214 0.000 2.921 174 T HA 0.625 4.975 4.350 -0.000 0.000 0.297 174 T C 0.531 175.500 174.700 0.448 0.000 1.013 174 T CA 0.534 62.792 62.100 0.263 0.000 0.990 174 T CB 1.082 70.050 68.868 0.167 0.000 1.023 174 T HN 0.980 nan 8.240 nan 0.000 0.447 175 T N 2.962 117.736 114.554 0.367 0.000 2.918 175 T HA 0.651 5.001 4.350 -0.000 0.000 0.302 175 T C -0.197 174.760 174.700 0.430 0.000 1.045 175 T CA -0.362 61.929 62.100 0.318 0.000 1.114 175 T CB 0.082 69.061 68.868 0.186 0.000 0.965 175 T HN 0.618 nan 8.240 nan 0.000 0.540 176 F N -1.015 119.000 119.950 0.108 0.000 2.789 176 F HA 0.837 5.364 4.527 -0.000 0.000 0.319 176 F C -1.318 174.381 175.800 -0.168 0.000 1.168 176 F CA -1.697 56.234 58.000 -0.115 0.000 0.934 176 F CB 1.031 39.754 39.000 -0.461 0.000 1.375 176 F HN 0.846 nan 8.300 nan 0.000 0.480 177 A N 0.843 123.566 122.820 -0.161 0.000 2.414 177 A HA 0.533 4.853 4.320 -0.000 0.000 0.286 177 A C -1.143 176.394 177.584 -0.078 0.000 1.073 177 A CA -0.645 51.168 52.037 -0.373 0.000 0.727 177 A CB 0.701 18.998 19.000 -1.171 0.000 1.215 177 A HN 0.788 nan 8.150 nan 0.000 0.430 178 E N 0.880 121.152 120.200 0.121 0.000 2.480 178 E HA 0.366 4.716 4.350 -0.000 0.000 0.258 178 E C 0.632 177.186 176.600 -0.078 0.000 0.984 178 E CA 1.188 57.629 56.400 0.069 0.000 0.930 178 E CB 0.750 30.582 29.700 0.220 0.000 0.936 178 E HN 0.889 nan 8.360 nan 0.000 0.466 179 G N 0.934 109.649 108.800 -0.142 0.000 2.559 179 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 179 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 179 G C -1.194 173.643 174.900 -0.106 0.000 1.424 179 G CA -0.364 44.653 45.100 -0.138 0.000 0.786 179 G HN 0.512 nan 8.290 nan 0.000 0.485 180 V N -2.512 117.352 119.914 -0.084 0.000 2.962 180 V HA 0.899 5.019 4.120 -0.000 0.000 0.313 180 V C -0.651 175.398 176.094 -0.075 0.000 1.099 180 V CA -1.055 61.248 62.300 0.006 0.000 0.971 180 V CB 1.503 33.307 31.823 -0.031 0.000 1.028 180 V HN 0.789 nan 8.190 nan 0.000 0.430 181 V N 2.648 122.523 119.914 -0.065 0.000 2.547 181 V HA 0.939 5.059 4.120 -0.000 0.000 0.299 181 V C 0.622 176.525 176.094 -0.319 0.000 1.040 181 V CA 0.441 62.576 62.300 -0.275 0.000 0.913 181 V CB 1.423 32.994 31.823 -0.419 0.000 0.992 181 V HN 1.495 nan 8.190 nan 0.000 0.449 182 A N 3.837 126.408 122.820 -0.414 0.000 2.435 182 A HA 0.972 5.292 4.320 -0.000 0.000 0.296 182 A C -1.456 175.763 177.584 -0.607 0.000 1.147 182 A CA -0.515 51.307 52.037 -0.359 0.000 0.775 182 A CB 1.443 20.371 19.000 -0.121 0.000 1.340 182 A HN 0.603 nan 8.150 nan 0.000 0.427 183 F N 0.303 120.267 119.950 0.023 0.000 2.518 183 F HA 0.594 5.121 4.527 -0.000 0.000 0.323 183 F C -0.104 175.704 175.800 0.013 0.000 1.129 183 F CA -0.363 57.648 58.000 0.019 0.000 0.920 183 F CB 1.691 40.700 39.000 0.016 0.000 1.160 183 F HN 0.335 nan 8.300 nan 0.000 0.440 184 L N 4.016 125.329 121.223 0.151 0.000 2.313 184 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 184 L C -0.669 176.242 176.870 0.068 0.000 1.010 184 L CA -1.069 53.821 54.840 0.082 0.000 0.814 184 L CB 2.692 44.776 42.059 0.042 0.000 1.304 184 L HN 0.637 nan 8.230 nan 0.000 0.441 185 I N 2.318 122.903 120.570 0.024 0.000 2.719 185 I HA 0.243 4.413 4.170 -0.000 0.000 0.275 185 I C -0.317 175.773 176.117 -0.044 0.000 1.228 185 I CA -0.345 60.955 61.300 -0.001 0.000 1.035 185 I CB 0.521 38.519 38.000 -0.003 0.000 1.286 185 I HN 0.483 nan 8.210 nan 0.000 0.531 186 L N 6.246 127.452 121.223 -0.029 0.000 2.435 186 L HA 0.270 4.610 4.340 -0.000 0.000 0.258 186 L C -2.014 174.817 176.870 -0.066 0.000 1.257 186 L CA -1.189 53.625 54.840 -0.043 0.000 0.823 186 L CB -0.437 41.613 42.059 -0.015 0.000 1.111 186 L HN 0.356 nan 8.230 nan 0.000 0.543 187 P HA 0.286 nan 4.420 nan 0.000 0.284 187 P C -1.107 176.182 177.300 -0.017 0.000 1.287 187 P CA -0.488 62.583 63.100 -0.048 0.000 0.824 187 P CB 0.512 32.194 31.700 -0.031 0.000 1.180 188 Q N -0.617 119.181 119.800 -0.004 0.000 2.286 188 Q HA 0.635 4.975 4.340 -0.000 0.000 0.257 188 Q C -0.096 175.908 176.000 0.007 0.000 0.941 188 Q CA 0.017 55.822 55.803 0.004 0.000 0.912 188 Q CB 0.212 28.956 28.738 0.009 0.000 1.192 188 Q HN 0.811 nan 8.270 nan 0.000 0.410 215 S N 0.310 116.011 115.700 0.001 0.000 2.747 215 S HA 0.851 5.321 4.470 -0.000 0.000 0.300 215 S C -0.292 174.283 174.600 -0.042 0.000 1.121 215 S CA 0.348 58.531 58.200 -0.029 0.000 0.995 215 S CB 1.382 64.577 63.200 -0.008 0.000 1.113 215 S HN 2.152 nan 8.310 nan 0.000 0.547 216 T N 0.198 114.716 114.554 -0.059 0.000 3.032 216 T HA 0.567 4.917 4.350 -0.000 0.000 0.312 216 T C -0.507 174.214 174.700 0.035 0.000 1.078 216 T CA -0.811 61.280 62.100 -0.015 0.000 1.028 216 T CB 0.899 69.753 68.868 -0.023 0.000 1.091 216 T HN 0.748 nan 8.240 nan 0.000 0.457 217 T N 0.575 115.161 114.554 0.055 0.000 2.907 217 T HA 0.774 5.124 4.350 -0.000 0.000 0.284 217 T C -0.235 174.511 174.700 0.076 0.000 1.004 217 T CA -0.901 61.247 62.100 0.079 0.000 1.063 217 T CB 0.567 69.490 68.868 0.091 0.000 0.992 217 T HN 0.685 nan 8.240 nan 0.000 0.483 218 I N 2.400 123.011 120.570 0.068 0.000 2.436 218 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 218 I C 0.390 176.574 176.117 0.111 0.000 1.010 218 I CA -1.118 60.190 61.300 0.013 0.000 1.098 218 I CB 1.875 39.759 38.000 -0.193 0.000 1.266 218 I HN 0.564 nan 8.210 nan 0.000 0.434 219 R N 5.457 126.001 120.500 0.073 0.000 2.486 219 R HA 0.666 5.006 4.340 -0.000 0.000 0.286 219 R C -1.596 174.739 176.300 0.058 0.000 0.999 219 R CA -0.779 55.427 56.100 0.178 0.000 0.993 219 R CB 1.338 31.731 30.300 0.154 0.000 1.084 219 R HN 0.391 nan 8.270 nan 0.000 0.487 220 Y N -0.173 120.314 120.300 0.310 0.000 2.581 220 Y HA 0.289 4.839 4.550 -0.000 0.000 0.345 220 Y C -0.120 175.964 175.900 0.307 0.000 1.036 220 Y CA -1.055 57.258 58.100 0.354 0.000 1.042 220 Y CB 2.110 40.787 38.460 0.362 0.000 1.289 220 Y HN 0.251 nan 8.280 nan 0.000 0.471 221 Q N 1.398 121.463 119.800 0.443 0.000 2.337 221 Q HA 0.844 5.184 4.340 -0.000 0.000 0.270 221 Q C -1.248 174.888 176.000 0.227 0.000 1.043 221 Q CA -0.809 55.147 55.803 0.256 0.000 0.794 221 Q CB 2.719 31.499 28.738 0.071 0.000 1.281 221 Q HN 0.818 nan 8.270 nan 0.000 0.446 222 A N 1.393 124.312 122.820 0.165 0.000 2.498 222 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 222 A C -0.657 176.924 177.584 -0.004 0.000 1.075 222 A CA -0.580 51.489 52.037 0.052 0.000 0.714 222 A CB 1.731 20.793 19.000 0.103 0.000 1.299 222 A HN 0.668 nan 8.150 nan 0.000 0.407 223 T N -1.781 112.722 114.554 -0.085 0.000 2.876 223 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 223 T C 0.500 175.165 174.700 -0.060 0.000 1.014 223 T CA 0.012 62.082 62.100 -0.050 0.000 0.986 223 T CB 1.258 70.090 68.868 -0.060 0.000 1.021 223 T HN 2.531 nan 8.240 nan 0.000 0.458 224 G N 1.681 110.474 108.800 -0.013 0.000 2.363 224 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 224 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 224 G C 0.083 174.992 174.900 0.014 0.000 0.975 224 G CA 0.273 45.368 45.100 -0.009 0.000 1.309 224 G HN 0.854 nan 8.290 nan 0.000 0.491 225 F N 1.294 121.203 119.950 -0.068 0.000 2.060 225 F HA 0.101 4.628 4.527 -0.000 0.000 0.295 225 F C 2.446 178.269 175.800 0.038 0.000 1.120 225 F CA 2.782 60.775 58.000 -0.011 0.000 1.205 225 F CB -0.558 38.485 39.000 0.072 0.000 0.986 225 F HN 0.311 nan 8.300 nan 0.000 0.470 226 G N -0.683 108.188 108.800 0.119 0.000 2.448 226 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 226 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 226 G C 0.911 175.787 174.900 -0.039 0.000 1.127 226 G CA 0.967 46.087 45.100 0.034 0.000 0.766 226 G HN 0.538 nan 8.290 nan 0.000 0.552 227 T N -1.592 112.934 114.554 -0.048 0.000 2.667 227 T HA 0.114 4.463 4.350 -0.000 0.000 0.305 227 T C 1.304 175.965 174.700 -0.065 0.000 1.022 227 T CA 0.105 62.176 62.100 -0.048 0.000 0.995 227 T CB 0.653 69.494 68.868 -0.045 0.000 1.026 227 T HN 0.031 nan 8.240 nan 0.000 0.527 228 N N 0.277 118.947 118.700 -0.049 0.000 2.405 228 N HA 0.094 4.834 4.740 -0.000 0.000 0.175 228 N C 0.848 176.331 175.510 -0.045 0.000 1.051 228 N CA 0.863 53.885 53.050 -0.047 0.000 0.899 228 N CB -0.084 38.382 38.487 -0.035 0.000 1.000 228 N HN 0.940 nan 8.380 nan 0.000 0.451 229 E N 1.414 121.587 120.200 -0.045 0.000 2.201 229 E HA 0.414 4.764 4.350 -0.000 0.000 0.272 229 E C -0.034 176.528 176.600 -0.064 0.000 1.228 229 E CA -0.381 55.994 56.400 -0.043 0.000 1.305 229 E CB -0.431 29.249 29.700 -0.033 0.000 1.381 229 E HN -0.038 nan 8.360 nan 0.000 0.475 230 V N 0.589 120.450 119.914 -0.088 0.000 2.837 230 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 230 V C 0.271 176.263 176.094 -0.171 0.000 1.059 230 V CA -0.868 61.328 62.300 -0.173 0.000 1.004 230 V CB 1.781 33.445 31.823 -0.266 0.000 1.045 230 V HN 0.674 nan 8.190 nan 0.000 0.465 231 E N 1.362 121.407 120.200 -0.258 0.000 2.260 231 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 231 E C -1.942 174.541 176.600 -0.195 0.000 0.887 231 E CA -0.454 55.860 56.400 -0.143 0.000 0.777 231 E CB 2.173 31.834 29.700 -0.065 0.000 1.205 231 E HN 0.647 nan 8.360 nan 0.000 0.414 232 Y N 2.511 122.876 120.300 0.108 0.000 2.331 232 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 232 Y C -0.001 176.014 175.900 0.193 0.000 0.992 232 Y CA -0.656 57.547 58.100 0.171 0.000 1.121 232 Y CB 1.192 39.764 38.460 0.188 0.000 1.184 232 Y HN 0.259 nan 8.280 nan 0.000 0.469 233 L N 4.148 125.597 121.223 0.377 0.000 2.354 233 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 233 L C -1.101 176.032 176.870 0.438 0.000 1.005 233 L CA -1.071 53.959 54.840 0.317 0.000 0.819 233 L CB 1.951 44.089 42.059 0.132 0.000 1.311 233 L HN 0.489 nan 8.230 nan 0.000 0.423 234 F N 2.668 122.724 119.950 0.177 0.000 2.361 234 F HA 0.285 4.812 4.527 -0.000 0.000 0.364 234 F C 0.307 176.126 175.800 0.032 0.000 1.120 234 F CA -1.016 56.966 58.000 -0.029 0.000 1.102 234 F CB 0.775 39.678 39.000 -0.161 0.000 1.183 234 F HN 0.484 nan 8.300 nan 0.000 0.476 235 E N 5.146 125.334 120.200 -0.019 0.000 2.166 235 E HA 0.262 4.612 4.350 -0.000 0.000 0.279 235 E C -0.475 175.753 176.600 -0.621 0.000 1.095 235 E CA -0.157 56.104 56.400 -0.232 0.000 0.888 235 E CB 0.856 30.607 29.700 0.085 0.000 1.041 235 E HN 0.710 nan 8.360 nan 0.000 0.414 236 V N 3.027 122.465 119.914 -0.794 0.000 3.048 236 V HA 0.155 4.275 4.120 -0.000 0.000 0.241 236 V C 0.695 176.579 176.094 -0.350 0.000 1.129 236 V CA 1.422 63.367 62.300 -0.592 0.000 1.128 236 V CB 0.315 31.748 31.823 -0.651 0.000 0.849 236 V HN 0.782 nan 8.190 nan 0.000 0.475 237 D N -0.884 119.223 120.400 -0.487 0.000 2.477 237 D HA 0.396 5.036 4.640 -0.000 0.000 0.234 237 D C 0.674 176.743 176.300 -0.384 0.000 1.048 237 D CA -0.098 53.692 54.000 -0.349 0.000 0.959 237 D CB 0.814 41.412 40.800 -0.336 0.000 1.408 237 D HN -0.018 nan 8.370 nan 0.000 0.496 238 N N -0.710 117.876 118.700 -0.189 0.000 2.334 238 N HA -0.100 4.640 4.740 -0.000 0.000 0.187 238 N C 0.983 176.440 175.510 -0.089 0.000 1.016 238 N CA 1.463 54.455 53.050 -0.098 0.000 0.879 238 N CB -0.136 38.330 38.487 -0.034 0.000 0.965 238 N HN 0.552 nan 8.380 nan 0.000 0.438 239 L N -1.217 119.900 121.223 -0.177 0.000 3.086 239 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 239 L C 0.051 176.833 176.870 -0.147 0.000 1.184 239 L CA -0.031 54.770 54.840 -0.066 0.000 1.002 239 L CB 0.642 42.682 42.059 -0.032 0.000 1.383 239 L HN 0.086 nan 8.230 nan 0.000 0.582 240 T N -2.683 111.566 114.554 -0.509 0.000 2.893 240 T HA 0.698 5.048 4.350 -0.000 0.000 0.291 240 T C -0.938 173.240 174.700 -0.871 0.000 1.028 240 T CA -0.385 61.449 62.100 -0.443 0.000 0.995 240 T CB 2.383 71.050 68.868 -0.335 0.000 1.051 240 T HN -0.047 nan 8.240 nan 0.000 0.470 241 Y N -0.303 119.907 120.300 -0.151 0.000 2.689 241 Y HA 0.725 5.275 4.550 -0.000 0.000 0.333 241 Y C -0.759 175.069 175.900 -0.121 0.000 1.190 241 Y CA -1.267 56.732 58.100 -0.167 0.000 1.063 241 Y CB 1.762 40.179 38.460 -0.072 0.000 1.294 241 Y HN 0.662 nan 8.280 nan 0.000 0.466 242 V N 0.664 120.639 119.914 0.103 0.000 2.925 242 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 242 V C -0.993 175.204 176.094 0.172 0.000 1.104 242 V CA -1.257 61.110 62.300 0.111 0.000 0.954 242 V CB 2.079 33.959 31.823 0.096 0.000 1.022 242 V HN 0.667 nan 8.190 nan 0.000 0.427 243 Q N 2.654 122.548 119.800 0.156 0.000 2.286 243 Q HA 0.465 4.805 4.340 -0.000 0.000 0.257 243 Q C -0.891 175.241 176.000 0.219 0.000 0.941 243 Q CA -0.223 55.690 55.803 0.183 0.000 0.912 243 Q CB 1.351 30.184 28.738 0.158 0.000 1.192 243 Q HN 0.524 nan 8.270 nan 0.000 0.410 244 L N 2.886 124.267 121.223 0.263 0.000 2.312 244 L HA 0.140 4.480 4.340 -0.000 0.000 0.287 244 L C 0.928 178.018 176.870 0.368 0.000 1.091 244 L CA -0.086 54.943 54.840 0.314 0.000 0.846 244 L CB 0.565 42.813 42.059 0.315 0.000 1.219 244 L HN 0.779 nan 8.230 nan 0.000 0.439 245 E N 3.061 123.588 120.200 0.544 0.000 2.422 245 E HA 0.242 4.592 4.350 -0.000 0.000 0.267 245 E C 1.028 177.670 176.600 0.069 0.000 1.466 245 E CA 0.539 57.078 56.400 0.232 0.000 1.767 245 E CB 0.400 30.158 29.700 0.097 0.000 1.471 245 E HN 0.826 nan 8.360 nan 0.000 0.446 246 S N -0.328 115.467 115.700 0.160 0.000 4.158 246 S HA -0.380 4.090 4.470 -0.000 0.000 0.538 246 S C 1.754 176.345 174.600 -0.015 0.000 1.845 246 S CA 3.524 61.753 58.200 0.048 0.000 4.227 246 S CB -1.672 61.512 63.200 -0.027 0.000 0.452 246 S HN 2.156 nan 8.310 nan 0.000 0.455 247 R N 0.679 121.073 120.500 -0.176 0.000 3.501 247 R HA 0.318 4.658 4.340 -0.000 0.000 0.332 247 R C -0.327 175.680 176.300 -0.489 0.000 0.776 247 R CA 1.578 57.514 56.100 -0.274 0.000 1.007 247 R CB -1.965 28.150 30.300 -0.309 0.000 0.929 247 R HN 0.532 nan 8.270 nan 0.000 0.372 248 F N 1.299 121.155 119.950 -0.156 0.000 3.287 248 F HA 0.201 4.728 4.527 -0.000 0.000 0.379 248 F C 0.698 176.432 175.800 -0.110 0.000 1.268 248 F CA -0.487 57.389 58.000 -0.206 0.000 1.220 248 F CB 1.800 40.712 39.000 -0.147 0.000 1.687 248 F HN 0.578 nan 8.300 nan 0.000 0.648 249 T N 1.439 116.055 114.554 0.103 0.000 2.937 249 T HA 0.151 4.500 4.350 -0.000 0.000 0.316 249 T C -1.865 172.850 174.700 0.025 0.000 1.079 249 T CA -1.000 61.133 62.100 0.055 0.000 1.131 249 T CB 1.298 70.206 68.868 0.066 0.000 1.000 249 T HN 0.233 nan 8.240 nan 0.000 0.549 250 P HA -0.102 nan 4.420 nan 0.000 0.215 250 P C 1.654 178.817 177.300 -0.228 0.000 1.153 250 P CA 1.117 63.987 63.100 -0.384 0.000 0.853 250 P CB -0.021 31.037 31.700 -1.070 0.000 0.788 251 Q N -1.602 118.113 119.800 -0.143 0.000 2.173 251 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 251 Q C 1.967 178.014 176.000 0.079 0.000 0.989 251 Q CA 1.636 57.466 55.803 0.045 0.000 0.872 251 Q CB -1.194 27.599 28.738 0.093 0.000 0.909 251 Q HN 0.298 nan 8.270 nan 0.000 0.420 252 F N -0.018 119.926 119.950 -0.011 0.000 2.163 252 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 252 F C 1.529 177.318 175.800 -0.018 0.000 1.094 252 F CA 0.793 58.820 58.000 0.045 0.000 1.290 252 F CB 0.128 39.222 39.000 0.157 0.000 1.017 252 F HN -0.018 nan 8.300 nan 0.000 0.483 253 L N -0.011 121.302 121.223 0.151 0.000 2.191 253 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 253 L C 2.133 178.931 176.870 -0.120 0.000 1.103 253 L CA 0.942 55.671 54.840 -0.185 0.000 0.769 253 L CB -0.562 41.107 42.059 -0.650 0.000 0.908 253 L HN 0.269 nan 8.230 nan 0.000 0.438 254 L N -1.244 119.945 121.223 -0.057 0.000 2.341 254 L HA -0.089 4.250 4.340 -0.000 0.000 0.214 254 L C 2.457 179.334 176.870 0.011 0.000 1.115 254 L CA 0.559 55.413 54.840 0.023 0.000 0.820 254 L CB -0.181 41.913 42.059 0.057 0.000 0.944 254 L HN 0.303 nan 8.230 nan 0.000 0.452 255 Q N -0.198 119.560 119.800 -0.069 0.000 2.187 255 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 255 Q C 2.335 178.249 176.000 -0.144 0.000 0.957 255 Q CA 0.928 56.649 55.803 -0.136 0.000 0.857 255 Q CB 0.157 28.736 28.738 -0.265 0.000 0.929 255 Q HN 0.514 nan 8.270 nan 0.000 0.453 256 L N 0.693 121.829 121.223 -0.146 0.000 2.056 256 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 256 L C 2.199 179.119 176.870 0.084 0.000 1.078 256 L CA 1.103 55.929 54.840 -0.024 0.000 0.749 256 L CB -0.466 41.658 42.059 0.108 0.000 0.901 256 L HN 0.306 nan 8.230 nan 0.000 0.433 257 N N 0.410 119.215 118.700 0.174 0.000 2.061 257 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 257 N C 1.740 177.378 175.510 0.215 0.000 1.030 257 N CA 1.776 54.964 53.050 0.231 0.000 0.856 257 N CB 0.043 38.680 38.487 0.249 0.000 1.023 257 N HN 0.288 nan 8.380 nan 0.000 0.424 258 E N -1.302 118.964 120.200 0.110 0.000 2.072 258 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 258 E C 1.556 178.205 176.600 0.081 0.000 0.985 258 E CA 1.571 58.021 56.400 0.084 0.000 0.801 258 E CB -0.173 29.541 29.700 0.023 0.000 0.750 258 E HN 0.635 nan 8.360 nan 0.000 0.452 259 T N -1.481 113.093 114.554 0.034 0.000 3.160 259 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 259 T C 1.598 176.304 174.700 0.010 0.000 1.147 259 T CA 0.345 62.451 62.100 0.010 0.000 1.064 259 T CB -0.118 68.734 68.868 -0.026 0.000 0.949 259 T HN 0.046 nan 8.240 nan 0.000 0.526 260 I N -1.414 119.168 120.570 0.020 0.000 2.947 260 I HA 0.146 4.316 4.170 -0.000 0.000 0.263 260 I C 1.925 177.979 176.117 -0.104 0.000 1.130 260 I CA 0.198 61.453 61.300 -0.075 0.000 1.448 260 I CB -0.076 37.818 38.000 -0.178 0.000 1.222 260 I HN 0.079 nan 8.210 nan 0.000 0.453 261 Y N 1.699 121.972 120.300 -0.045 0.000 2.224 261 Y HA -0.252 4.298 4.550 -0.000 0.000 0.289 261 Y C 3.012 178.894 175.900 -0.030 0.000 1.146 261 Y CA 1.938 60.014 58.100 -0.040 0.000 1.182 261 Y CB -1.024 37.413 38.460 -0.038 0.000 0.983 261 Y HN 0.293 nan 8.280 nan 0.000 0.524 262 T N -3.286 111.345 114.554 0.127 0.000 2.612 262 T HA -0.243 4.107 4.350 -0.000 0.000 0.259 262 T C 2.229 176.944 174.700 0.027 0.000 1.065 262 T CA 1.452 63.589 62.100 0.061 0.000 1.167 262 T CB -1.173 67.720 68.868 0.042 0.000 0.863 262 T HN 0.298 nan 8.240 nan 0.000 0.407 263 S N 1.289 116.994 115.700 0.010 0.000 2.359 263 S HA 0.114 4.584 4.470 -0.000 0.000 0.223 263 S C 1.885 176.475 174.600 -0.017 0.000 1.039 263 S CA 2.313 60.510 58.200 -0.006 0.000 1.042 263 S CB -1.161 62.031 63.200 -0.013 0.000 0.915 263 S HN 1.538 nan 8.310 nan 0.000 0.439 264 G N -1.511 107.266 108.800 -0.038 0.000 2.273 264 G HA2 0.065 4.025 3.960 -0.000 0.000 0.162 264 G HA3 0.065 4.025 3.960 -0.000 0.000 0.162 264 G C 0.330 175.182 174.900 -0.080 0.000 1.006 264 G CA 0.535 45.604 45.100 -0.051 0.000 0.704 264 G HN 0.968 nan 8.290 nan 0.000 0.487 265 K N 0.049 120.394 120.400 -0.091 0.000 3.006 265 K HA 0.753 5.073 4.320 -0.000 0.000 0.265 265 K C 0.417 176.925 176.600 -0.152 0.000 1.279 265 K CA 1.035 57.265 56.287 -0.096 0.000 1.229 265 K CB -0.634 31.825 32.500 -0.068 0.000 1.555 265 K HN 1.505 nan 8.250 nan 0.000 0.300 266 R N 1.102 121.490 120.500 -0.186 0.000 2.360 266 R HA 0.606 4.946 4.340 -0.000 0.000 0.318 266 R C 0.629 176.836 176.300 -0.154 0.000 0.950 266 R CA -0.033 55.926 56.100 -0.234 0.000 0.837 266 R CB -0.278 29.796 30.300 -0.376 0.000 1.165 266 R HN 0.928 nan 8.270 nan 0.000 0.458 267 S N 0.177 115.801 115.700 -0.128 0.000 2.592 267 S HA 0.324 4.794 4.470 -0.000 0.000 0.256 267 S C 0.672 175.232 174.600 -0.067 0.000 1.369 267 S CA 0.413 58.566 58.200 -0.079 0.000 0.984 267 S CB 0.327 63.492 63.200 -0.059 0.000 0.919 267 S HN 1.528 nan 8.310 nan 0.000 0.576 268 N N -0.769 117.906 118.700 -0.043 0.000 2.776 268 N HA 0.583 5.323 4.740 -0.000 0.000 0.245 268 N C 0.813 176.310 175.510 -0.021 0.000 1.121 268 N CA 0.154 53.185 53.050 -0.032 0.000 0.852 268 N CB -0.342 38.130 38.487 -0.026 0.000 1.142 268 N HN 1.829 nan 8.380 nan 0.000 0.514 269 T N -1.963 112.579 114.554 -0.020 0.000 8.089 269 T HA -0.011 4.339 4.350 -0.000 0.000 0.315 269 T C 1.020 175.717 174.700 -0.003 0.000 2.025 269 T CA 2.623 64.718 62.100 -0.009 0.000 3.021 269 T CB -2.308 66.557 68.868 -0.006 0.000 2.356 269 T HN 1.980 nan 8.240 nan 0.000 1.220 270 T N 0.412 114.963 114.554 -0.006 0.000 2.812 270 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 270 T C 0.451 175.154 174.700 0.004 0.000 0.990 270 T CA 0.329 62.429 62.100 0.001 0.000 0.960 270 T CB 1.240 70.108 68.868 -0.001 0.000 0.948 270 T HN 1.502 nan 8.240 nan 0.000 0.438 271 G N 1.570 110.384 108.800 0.023 0.000 2.355 271 G HA2 0.641 4.601 3.960 -0.000 0.000 0.276 271 G HA3 0.641 4.601 3.960 -0.000 0.000 0.276 271 G C 0.121 175.050 174.900 0.049 0.000 1.198 271 G CA 0.104 45.232 45.100 0.046 0.000 0.876 271 G HN 1.027 nan 8.290 nan 0.000 0.478 272 K N -0.658 119.767 120.400 0.042 0.000 2.208 272 K HA 0.972 5.292 4.320 -0.000 0.000 0.247 272 K C -0.549 176.102 176.600 0.085 0.000 0.953 272 K CA -0.108 56.202 56.287 0.037 0.000 0.837 272 K CB 1.541 34.038 32.500 -0.005 0.000 1.131 272 K HN 1.948 nan 8.250 nan 0.000 0.431 273 L N 0.970 122.238 121.223 0.075 0.000 2.492 273 L HA 0.788 5.128 4.340 -0.000 0.000 0.258 273 L C 0.479 177.387 176.870 0.064 0.000 1.028 273 L CA -0.449 54.452 54.840 0.102 0.000 0.900 273 L CB -0.290 41.828 42.059 0.099 0.000 1.191 273 L HN 1.464 nan 8.230 nan 0.000 0.459 274 I N -0.432 120.166 120.570 0.046 0.000 3.021 274 I HA 0.870 5.040 4.170 -0.000 0.000 0.303 274 I C 0.502 176.661 176.117 0.070 0.000 1.044 274 I CA -0.203 61.122 61.300 0.042 0.000 1.266 274 I CB 0.878 38.890 38.000 0.019 0.000 1.447 274 I HN 2.113 nan 8.210 nan 0.000 0.593 275 W N 2.566 123.914 121.300 0.081 0.000 2.728 275 W HA 0.783 5.443 4.660 -0.000 0.000 0.324 275 W C -0.057 176.542 176.519 0.134 0.000 1.012 275 W CA -1.075 56.338 57.345 0.114 0.000 1.279 275 W CB -0.522 29.001 29.460 0.105 0.000 1.289 275 W HN 1.447 nan 8.180 nan 0.000 0.418 276 K N 0.723 121.233 120.400 0.183 0.000 2.258 276 K HA 0.877 5.197 4.320 -0.000 0.000 0.264 276 K C -0.108 176.628 176.600 0.227 0.000 1.007 276 K CA 0.250 56.672 56.287 0.224 0.000 0.941 276 K CB 1.036 33.734 32.500 0.330 0.000 0.966 276 K HN 2.462 nan 8.250 nan 0.000 0.480 277 V N 0.289 120.313 119.914 0.183 0.000 2.629 277 V HA 0.568 4.688 4.120 -0.000 0.000 0.263 277 V C -0.207 175.948 176.094 0.101 0.000 0.959 277 V CA -0.017 62.357 62.300 0.123 0.000 0.869 277 V CB 0.453 32.328 31.823 0.087 0.000 1.060 277 V HN 1.312 nan 8.190 nan 0.000 0.474 303 S N -0.533 115.192 115.700 0.042 0.000 2.815 303 S HA 0.937 5.407 4.470 -0.000 0.000 0.296 303 S C -0.270 174.369 174.600 0.064 0.000 1.224 303 S CA 0.271 58.511 58.200 0.066 0.000 0.938 303 S CB 0.211 63.475 63.200 0.108 0.000 1.285 303 S HN 2.036 nan 8.310 nan 0.000 0.549 304 E N -0.117 120.133 120.200 0.082 0.000 2.114 304 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 304 E C -0.542 176.109 176.600 0.084 0.000 0.896 304 E CA -0.256 56.186 56.400 0.070 0.000 0.750 304 E CB 0.314 30.052 29.700 0.064 0.000 1.121 304 E HN 1.453 nan 8.360 nan 0.000 0.413 305 E N 0.359 120.598 120.200 0.066 0.000 2.176 305 E HA 0.782 5.132 4.350 -0.000 0.000 0.267 305 E C -0.032 176.598 176.600 0.050 0.000 0.893 305 E CA -0.007 56.434 56.400 0.067 0.000 0.761 305 E CB 1.121 30.853 29.700 0.054 0.000 1.133 305 E HN 1.674 nan 8.360 nan 0.000 0.409 306 L N -0.281 120.974 121.223 0.054 0.000 2.421 306 L HA 1.066 5.406 4.340 -0.000 0.000 0.267 306 L C 0.925 177.818 176.870 0.038 0.000 1.036 306 L CA -0.206 54.659 54.840 0.042 0.000 0.829 306 L CB 0.608 42.694 42.059 0.044 0.000 1.437 306 L HN 1.379 nan 8.230 nan 0.000 0.488 307 S N -2.032 113.687 115.700 0.032 0.000 2.638 307 S HA 1.017 5.487 4.470 -0.000 0.000 0.302 307 S C -0.249 174.370 174.600 0.031 0.000 1.096 307 S CA -0.194 58.024 58.200 0.029 0.000 0.953 307 S CB 0.799 64.010 63.200 0.019 0.000 1.107 307 S HN 2.347 nan 8.310 nan 0.000 0.503 308 F N -0.846 119.123 119.950 0.031 0.000 2.452 308 F HA 1.061 5.588 4.527 -0.000 0.000 0.353 308 F C 0.731 176.543 175.800 0.021 0.000 1.089 308 F CA -0.029 57.989 58.000 0.029 0.000 1.080 308 F CB 0.400 39.420 39.000 0.034 0.000 1.399 308 F HN 1.574 nan 8.300 nan 0.000 0.492 309 T N 0.000 114.565 114.554 0.018 0.000 3.816 309 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 309 T CA 0.000 62.108 62.100 0.013 0.000 1.349 309 T CB 0.000 68.875 68.868 0.012 0.000 0.612 309 T HN 0.000 nan 8.240 nan 0.000 0.658