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_O 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 VAFLILPQXX XXXXXXXXXX XXXXXXXXXX XXYYSTTIRY QATGFGTNEV DATA SEQUENCE EYLFEVDNLT YVQLESRFTP QFLLQLNETI YTSGKRSXXX GKLIWKVXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXEELSF 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 0.000 176.305 176.300 0.009 0.000 0.893 31 R CA 0.000 56.108 56.100 0.013 0.000 0.921 31 R CB 0.000 30.306 30.300 0.011 0.000 0.687 32 S N 0.104 115.809 115.700 0.007 0.000 2.562 32 S HA 0.592 5.062 4.470 0.000 0.000 0.274 32 S C -0.300 174.294 174.600 -0.010 0.000 1.160 32 S CA -0.605 57.592 58.200 -0.006 0.000 0.933 32 S CB 0.833 64.026 63.200 -0.012 0.000 1.100 32 S HN 0.655 nan 8.310 nan 0.000 0.468 33 I N 4.490 125.039 120.570 -0.036 0.000 3.045 33 I HA 0.071 4.241 4.170 0.000 0.000 0.306 33 I C -1.610 174.497 176.117 -0.016 0.000 1.232 33 I CA -0.502 60.773 61.300 -0.043 0.000 1.415 33 I CB -0.011 37.865 38.000 -0.207 0.000 1.364 33 I HN 0.525 nan 8.210 nan 0.000 0.538 34 P HA 0.180 nan 4.420 nan 0.000 0.280 34 P C -0.888 176.468 177.300 0.093 0.000 1.244 34 P CA -0.489 62.647 63.100 0.060 0.000 0.784 34 P CB 1.557 33.300 31.700 0.071 0.000 0.913 35 L N 3.342 124.607 121.223 0.069 0.000 2.287 35 L HA 0.582 4.922 4.340 0.000 0.000 0.287 35 L C 0.432 177.351 176.870 0.082 0.000 1.022 35 L CA -0.233 54.659 54.840 0.087 0.000 0.814 35 L CB 1.175 43.264 42.059 0.049 0.000 1.217 35 L HN 0.497 nan 8.230 nan 0.000 0.420 36 G N 4.557 113.413 108.800 0.094 0.000 2.353 36 G HA2 0.534 4.494 3.960 0.000 0.000 0.284 36 G HA3 0.534 4.494 3.960 0.000 0.000 0.284 36 G C -1.092 173.843 174.900 0.058 0.000 1.172 36 G CA -0.309 44.834 45.100 0.071 0.000 0.854 36 G HN 0.472 nan 8.290 nan 0.000 0.485 37 V N 3.683 123.632 119.914 0.058 0.000 2.555 37 V HA 0.595 4.715 4.120 0.000 0.000 0.302 37 V C 0.169 176.291 176.094 0.047 0.000 1.038 37 V CA -0.713 61.610 62.300 0.038 0.000 0.887 37 V CB 1.507 33.380 31.823 0.084 0.000 0.991 37 V HN 0.775 nan 8.190 nan 0.000 0.434 38 I N 0.969 121.515 120.570 -0.041 0.000 2.499 38 I HA 0.690 4.860 4.170 0.000 0.000 0.288 38 I C -1.308 174.736 176.117 -0.122 0.000 1.048 38 I CA -0.646 60.657 61.300 0.005 0.000 1.062 38 I CB 2.021 40.030 38.000 0.014 0.000 1.238 38 I HN 0.588 nan 8.210 nan 0.000 0.426 39 H N 5.928 125.007 119.070 0.015 0.000 2.481 39 H HA 0.526 5.082 4.556 0.000 0.000 0.333 39 H C 0.371 175.706 175.328 0.011 0.000 1.066 39 H CA -0.273 55.782 56.048 0.013 0.000 1.209 39 H CB 1.031 30.800 29.762 0.011 0.000 1.445 39 H HN 0.756 nan 8.280 nan 0.000 0.488 40 N N 1.671 120.433 118.700 0.103 0.000 3.348 40 N HA -0.320 4.420 4.740 0.000 0.000 0.192 40 N C 0.578 176.117 175.510 0.049 0.000 0.298 40 N CA 2.219 55.307 53.050 0.064 0.000 2.113 40 N CB -1.132 37.393 38.487 0.064 0.000 1.347 40 N HN 0.519 nan 8.380 nan 0.000 0.389 41 S N -0.516 115.217 115.700 0.055 0.000 2.684 41 S HA 0.304 4.774 4.470 0.000 0.000 0.268 41 S C 0.064 174.694 174.600 0.050 0.000 1.075 41 S CA -0.123 58.102 58.200 0.043 0.000 1.184 41 S CB 1.530 64.748 63.200 0.030 0.000 1.129 41 S HN 0.301 nan 8.310 nan 0.000 0.630 42 V N 3.124 123.079 119.914 0.067 0.000 2.585 42 V HA 0.197 4.317 4.120 0.000 0.000 0.296 42 V C -0.044 176.103 176.094 0.089 0.000 1.035 42 V CA 0.274 62.615 62.300 0.068 0.000 1.084 42 V CB 0.827 32.688 31.823 0.063 0.000 0.953 42 V HN 0.405 nan 8.190 nan 0.000 0.483 43 L N 5.294 126.557 121.223 0.066 0.000 2.318 43 L HA 0.437 4.777 4.340 0.000 0.000 0.277 43 L C -0.132 176.776 176.870 0.064 0.000 1.008 43 L CA -0.388 54.492 54.840 0.067 0.000 0.846 43 L CB 1.103 43.190 42.059 0.046 0.000 1.220 43 L HN 0.665 nan 8.230 nan 0.000 0.423 44 Q N 2.863 122.715 119.800 0.085 0.000 2.205 44 Q HA 0.455 4.795 4.340 0.000 0.000 0.249 44 Q C -0.945 175.093 176.000 0.064 0.000 0.948 44 Q CA -0.563 55.282 55.803 0.070 0.000 0.895 44 Q CB 2.841 31.630 28.738 0.085 0.000 1.249 44 Q HN 0.403 nan 8.270 nan 0.000 0.458 45 V N 1.257 121.202 119.914 0.051 0.000 2.326 45 V HA 0.381 4.501 4.120 0.000 0.000 0.281 45 V C 0.146 176.267 176.094 0.044 0.000 1.015 45 V CA -0.226 62.103 62.300 0.049 0.000 0.823 45 V CB 1.249 33.098 31.823 0.044 0.000 1.009 45 V HN 0.758 nan 8.190 nan 0.000 0.436 46 S N 2.590 118.318 115.700 0.048 0.000 2.993 46 S HA 0.571 5.041 4.470 0.000 0.000 0.281 46 S C 0.125 174.746 174.600 0.034 0.000 1.033 46 S CA 0.178 58.402 58.200 0.040 0.000 0.950 46 S CB 2.152 65.380 63.200 0.047 0.000 1.349 46 S HN 0.790 nan 8.310 nan 0.000 0.652 47 D N -1.835 118.580 120.400 0.026 0.000 2.846 47 D HA 0.305 4.945 4.640 0.000 0.000 0.200 47 D C 0.652 176.958 176.300 0.011 0.000 1.421 47 D CA 1.016 55.025 54.000 0.016 0.000 1.400 47 D CB 0.870 41.674 40.800 0.008 0.000 1.461 47 D HN 0.385 nan 8.370 nan 0.000 0.352 48 V N 0.291 120.211 119.914 0.011 0.000 3.463 48 V HA 0.022 4.142 4.120 0.000 0.000 0.257 48 V C -0.068 176.032 176.094 0.009 0.000 1.801 48 V CA 0.885 63.190 62.300 0.009 0.000 0.940 48 V CB -0.442 31.381 31.823 -0.000 0.000 0.923 48 V HN 0.306 nan 8.190 nan 0.000 0.378 49 D N 0.563 120.967 120.400 0.006 0.000 2.885 49 D HA 0.562 5.202 4.640 0.000 0.000 0.234 49 D C 0.745 177.051 176.300 0.010 0.000 1.129 49 D CA 1.731 55.735 54.000 0.007 0.000 0.991 49 D CB -0.224 40.579 40.800 0.004 0.000 1.137 49 D HN 0.933 nan 8.370 nan 0.000 0.459 50 K N -1.748 118.660 120.400 0.014 0.000 1.424 50 K HA 0.546 4.866 4.320 0.000 0.000 0.093 50 K C 1.325 177.939 176.600 0.024 0.000 2.275 50 K CA 0.364 56.661 56.287 0.018 0.000 1.003 50 K CB -1.313 31.198 32.500 0.019 0.000 2.490 50 K HN 1.702 nan 8.250 nan 0.000 0.346 51 L N 1.986 123.225 121.223 0.027 0.000 2.700 51 L HA 0.737 5.077 4.340 0.000 0.000 0.272 51 L C 1.037 177.926 176.870 0.032 0.000 1.176 51 L CA 0.338 55.200 54.840 0.037 0.000 0.961 51 L CB -1.279 40.799 42.059 0.032 0.000 1.249 51 L HN 1.227 nan 8.230 nan 0.000 0.487 52 V N 3.224 123.160 119.914 0.036 0.000 2.356 52 V HA 0.503 4.623 4.120 0.000 0.000 0.258 52 V C 1.315 177.428 176.094 0.031 0.000 1.065 52 V CA -0.394 61.921 62.300 0.026 0.000 0.935 52 V CB -0.207 31.627 31.823 0.017 0.000 1.061 52 V HN 2.112 nan 8.190 nan 0.000 0.484 53 C N 4.560 123.875 119.300 0.024 0.000 2.012 53 C HA 0.488 4.948 4.460 0.000 0.000 0.398 53 C C 1.782 176.790 174.990 0.029 0.000 1.533 53 C CA 1.926 60.959 59.018 0.024 0.000 1.483 53 C CB -1.429 26.321 27.740 0.016 0.000 2.626 53 C HN 2.683 nan 8.230 nan 0.000 0.572 54 R N 0.445 120.965 120.500 0.034 0.000 3.919 54 R HA 0.025 4.365 4.340 0.000 0.000 0.412 54 R C 0.405 176.751 176.300 0.077 0.000 1.102 54 R CA 2.591 58.718 56.100 0.044 0.000 1.082 54 R CB -2.549 27.771 30.300 0.034 0.000 1.671 54 R HN 2.841 nan 8.270 nan 0.000 0.540 55 D N 0.146 120.594 120.400 0.081 0.000 2.422 55 D HA 0.670 5.310 4.640 0.000 0.000 0.227 55 D C 1.343 177.683 176.300 0.066 0.000 1.190 55 D CA 1.128 55.202 54.000 0.125 0.000 0.905 55 D CB 0.568 41.433 40.800 0.108 0.000 1.034 55 D HN 1.316 nan 8.370 nan 0.000 0.507 56 K N 1.417 121.847 120.400 0.050 0.000 1.998 56 K HA 0.383 4.703 4.320 0.000 0.000 0.224 56 K C 1.521 178.125 176.600 0.006 0.000 1.006 56 K CA 1.000 57.299 56.287 0.020 0.000 1.051 56 K CB -0.983 31.520 32.500 0.006 0.000 0.803 56 K HN 1.737 nan 8.250 nan 0.000 0.450 57 L N 0.166 121.383 121.223 -0.010 0.000 2.794 57 L HA -0.215 4.125 4.340 0.000 0.000 0.613 57 L C 0.554 177.423 176.870 -0.002 0.000 1.002 57 L CA 0.486 55.322 54.840 -0.008 0.000 1.323 57 L CB -1.000 41.057 42.059 -0.003 0.000 1.787 57 L HN 0.830 nan 8.230 nan 0.000 0.859 58 S N -0.036 115.662 115.700 -0.003 0.000 2.619 58 S HA 0.332 4.802 4.470 0.000 0.000 0.238 58 S C 0.499 175.098 174.600 -0.000 0.000 1.068 58 S CA 0.339 58.539 58.200 -0.000 0.000 0.926 58 S CB 0.920 64.120 63.200 0.000 0.000 0.864 58 S HN 0.550 nan 8.310 nan 0.000 0.493 59 S N 0.502 116.201 115.700 -0.002 0.000 2.671 59 S HA 0.565 5.035 4.470 0.000 0.000 0.299 59 S C 0.333 174.933 174.600 0.000 0.000 1.116 59 S CA -0.423 57.777 58.200 -0.001 0.000 0.912 59 S CB 1.747 64.946 63.200 -0.001 0.000 1.130 59 S HN 0.217 nan 8.310 nan 0.000 0.501 60 T N 1.267 115.822 114.554 0.001 0.000 3.148 60 T HA 0.068 4.418 4.350 0.000 0.000 0.253 60 T C 0.810 175.514 174.700 0.006 0.000 1.134 60 T CA 0.663 62.765 62.100 0.004 0.000 1.051 60 T CB -0.481 68.389 68.868 0.003 0.000 0.959 60 T HN 0.320 nan 8.240 nan 0.000 0.525 61 N N 0.977 119.679 118.700 0.003 0.000 2.422 61 N HA 0.105 4.845 4.740 0.000 0.000 0.181 61 N C 1.589 177.102 175.510 0.004 0.000 1.080 61 N CA 0.393 53.445 53.050 0.003 0.000 0.893 61 N CB 0.078 38.565 38.487 0.000 0.000 0.973 61 N HN 0.549 nan 8.380 nan 0.000 0.456 62 Q N -0.113 119.688 119.800 0.002 0.000 2.451 62 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 62 Q C -0.174 175.832 176.000 0.010 0.000 0.947 62 Q CA 0.286 56.088 55.803 -0.001 0.000 0.937 62 Q CB 0.372 29.103 28.738 -0.012 0.000 1.025 62 Q HN 0.280 nan 8.270 nan 0.000 0.511 63 L N 1.781 123.016 121.223 0.020 0.000 2.265 63 L HA 0.386 4.726 4.340 0.000 0.000 0.288 63 L C -0.110 176.791 176.870 0.052 0.000 1.058 63 L CA -0.170 54.696 54.840 0.042 0.000 0.809 63 L CB 0.732 42.816 42.059 0.042 0.000 1.179 63 L HN -0.022 nan 8.230 nan 0.000 0.429 64 R N 1.887 122.427 120.500 0.067 0.000 2.564 64 R HA 0.390 4.730 4.340 0.000 0.000 0.284 64 R C -1.028 175.316 176.300 0.073 0.000 1.031 64 R CA -0.623 55.512 56.100 0.058 0.000 0.904 64 R CB 2.519 32.839 30.300 0.033 0.000 1.199 64 R HN 0.636 nan 8.270 nan 0.000 0.443 65 S N 1.305 117.043 115.700 0.064 0.000 2.438 65 S HA 0.454 4.924 4.470 0.000 0.000 0.293 65 S C 0.212 174.800 174.600 -0.021 0.000 1.141 65 S CA -0.802 57.381 58.200 -0.028 0.000 1.080 65 S CB 1.675 64.871 63.200 -0.007 0.000 0.978 65 S HN 0.228 nan 8.310 nan 0.000 0.479 66 V N 2.153 122.017 119.914 -0.084 0.000 2.834 66 V HA 0.829 4.949 4.120 0.000 0.000 0.313 66 V C 0.725 176.778 176.094 -0.069 0.000 1.060 66 V CA -0.538 61.759 62.300 -0.006 0.000 0.989 66 V CB 1.985 33.796 31.823 -0.020 0.000 1.041 66 V HN 1.093 nan 8.190 nan 0.000 0.459 67 G N 3.472 112.277 108.800 0.008 0.000 2.866 67 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 67 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 67 G C -1.104 173.735 174.900 -0.102 0.000 1.476 67 G CA -0.393 44.527 45.100 -0.300 0.000 1.048 67 G HN 0.509 nan 8.290 nan 0.000 0.542 68 L N 1.336 122.496 121.223 -0.105 0.000 2.344 68 L HA 0.463 4.803 4.340 0.000 0.000 0.272 68 L C -0.006 176.837 176.870 -0.046 0.000 1.035 68 L CA -1.099 53.725 54.840 -0.026 0.000 0.807 68 L CB 1.806 43.853 42.059 -0.020 0.000 1.237 68 L HN 0.433 nan 8.230 nan 0.000 0.442 69 N N 1.058 119.752 118.700 -0.010 0.000 2.456 69 N HA 0.317 5.057 4.740 0.000 0.000 0.288 69 N C 0.882 176.376 175.510 -0.027 0.000 1.059 69 N CA -0.729 52.296 53.050 -0.041 0.000 0.946 69 N CB 1.874 40.338 38.487 -0.038 0.000 1.150 69 N HN 0.535 nan 8.380 nan 0.000 0.479 70 L N 1.105 122.306 121.223 -0.037 0.000 1.997 70 L HA -0.289 4.051 4.340 0.000 0.000 0.216 70 L C 2.445 179.317 176.870 0.005 0.000 1.074 70 L CA 1.656 56.486 54.840 -0.018 0.000 0.763 70 L CB -0.508 41.550 42.059 -0.003 0.000 0.890 70 L HN 0.804 nan 8.230 nan 0.000 0.434 71 E N 0.244 120.452 120.200 0.015 0.000 2.335 71 E HA -0.309 4.041 4.350 0.000 0.000 0.236 71 E C 1.473 178.086 176.600 0.021 0.000 1.103 71 E CA 1.764 58.176 56.400 0.020 0.000 1.010 71 E CB -0.405 29.301 29.700 0.011 0.000 0.859 71 E HN 0.534 nan 8.360 nan 0.000 0.473 72 G N -0.669 108.144 108.800 0.021 0.000 3.414 72 G HA2 -0.026 3.934 3.960 0.000 0.000 0.258 72 G HA3 -0.026 3.934 3.960 0.000 0.000 0.258 72 G C 0.341 175.250 174.900 0.014 0.000 1.348 72 G CA -0.112 45.003 45.100 0.024 0.000 1.319 72 G HN 0.186 nan 8.290 nan 0.000 0.555 73 N N -0.440 118.266 118.700 0.009 0.000 2.118 73 N HA 0.153 4.893 4.740 0.000 0.000 0.226 73 N C 1.566 177.077 175.510 0.002 0.000 1.305 73 N CA 0.747 53.800 53.050 0.004 0.000 0.890 73 N CB 1.477 39.963 38.487 -0.002 0.000 1.118 73 N HN 0.395 nan 8.380 nan 0.000 0.511 74 G N 0.680 109.483 108.800 0.005 0.000 2.475 74 G HA2 -0.318 3.642 3.960 0.000 0.000 0.209 74 G HA3 -0.318 3.642 3.960 0.000 0.000 0.209 74 G C 0.116 175.015 174.900 -0.003 0.000 1.127 74 G CA -0.033 45.067 45.100 -0.000 0.000 0.681 74 G HN 0.436 nan 8.290 nan 0.000 0.517 75 V N 1.174 121.088 119.914 -0.001 0.000 2.795 75 V HA 0.337 4.457 4.120 0.000 0.000 0.298 75 V C 1.191 177.282 176.094 -0.004 0.000 1.107 75 V CA 0.128 62.427 62.300 -0.002 0.000 1.270 75 V CB -0.848 30.985 31.823 0.017 0.000 0.831 75 V HN 2.160 nan 8.190 nan 0.000 0.473 76 A N 4.371 127.175 122.820 -0.025 0.000 2.536 76 A HA 0.458 4.778 4.320 0.000 0.000 0.234 76 A C 1.281 178.852 177.584 -0.022 0.000 1.076 76 A CA 0.491 52.507 52.037 -0.034 0.000 0.769 76 A CB -0.068 18.895 19.000 -0.062 0.000 1.020 76 A HN 1.696 nan 8.150 nan 0.000 0.508 77 T N -0.988 113.555 114.554 -0.019 0.000 3.091 77 T HA 0.177 4.527 4.350 0.000 0.000 0.277 77 T C -0.400 174.283 174.700 -0.028 0.000 0.996 77 T CA -0.163 61.943 62.100 0.009 0.000 0.897 77 T CB -0.289 68.570 68.868 -0.015 0.000 1.109 77 T HN 0.624 nan 8.240 nan 0.000 0.534 78 D N 2.187 122.550 120.400 -0.062 0.000 2.493 78 D HA 0.091 4.731 4.640 0.000 0.000 0.240 78 D C 1.581 177.781 176.300 -0.167 0.000 1.142 78 D CA -0.198 53.757 54.000 -0.075 0.000 0.872 78 D CB 1.649 42.395 40.800 -0.091 0.000 1.173 78 D HN -0.078 nan 8.370 nan 0.000 0.467 79 V N 4.175 123.983 119.914 -0.178 0.000 2.370 79 V HA -0.241 3.879 4.120 0.000 0.000 0.252 79 V C -0.732 174.990 176.094 -0.620 0.000 1.068 79 V CA 1.810 63.890 62.300 -0.368 0.000 1.061 79 V CB -1.336 30.173 31.823 -0.524 0.000 0.656 79 V HN 0.526 nan 8.190 nan 0.000 0.455 80 P HA -0.130 nan 4.420 nan 0.000 0.211 80 P C 2.116 179.122 177.300 -0.490 0.000 1.179 80 P CA 2.347 65.057 63.100 -0.650 0.000 0.910 80 P CB -0.257 31.235 31.700 -0.347 0.000 0.785 81 S N -0.160 115.329 115.700 -0.351 0.000 2.383 81 S HA -0.102 4.368 4.470 0.000 0.000 0.227 81 S C 2.157 176.505 174.600 -0.420 0.000 1.026 81 S CA 1.211 59.225 58.200 -0.309 0.000 0.981 81 S CB -1.516 61.561 63.200 -0.205 0.000 0.818 81 S HN 0.136 nan 8.310 nan 0.000 0.472 82 A N 1.880 124.410 122.820 -0.483 0.000 1.902 82 A HA -0.061 4.259 4.320 0.000 0.000 0.217 82 A C 2.378 179.151 177.584 -1.352 0.000 1.181 82 A CA 1.983 53.622 52.037 -0.662 0.000 0.623 82 A CB -1.463 17.206 19.000 -0.551 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.443 83 T N -0.615 113.174 114.554 -1.275 0.000 2.821 83 T HA -0.084 4.266 4.350 0.000 0.000 0.267 83 T C 1.805 175.914 174.700 -0.984 0.000 1.046 83 T CA 1.544 62.809 62.100 -1.391 0.000 1.139 83 T CB -0.154 68.257 68.868 -0.761 0.000 0.871 83 T HN 0.588 nan 8.240 nan 0.000 0.454 84 K N 0.643 120.633 120.400 -0.683 0.000 2.574 84 K HA 0.023 4.343 4.320 0.000 0.000 0.193 84 K C 2.159 178.509 176.600 -0.416 0.000 1.035 84 K CA 0.630 56.657 56.287 -0.433 0.000 0.982 84 K CB 0.063 32.379 32.500 -0.307 0.000 0.795 84 K HN 0.093 nan 8.250 nan 0.000 0.491 85 R N -0.681 119.418 120.500 -0.667 0.000 2.206 85 R HA 0.073 4.413 4.340 0.000 0.000 0.198 85 R C -0.279 175.805 176.300 -0.359 0.000 0.986 85 R CA 0.229 56.010 56.100 -0.531 0.000 1.029 85 R CB 0.378 30.327 30.300 -0.585 0.000 0.966 85 R HN 0.097 nan 8.270 nan 0.000 0.487 86 W N 0.122 121.301 121.300 -0.202 0.000 2.496 86 W HA 0.687 5.347 4.660 -0.000 0.000 0.327 86 W C 0.004 176.523 176.519 0.001 0.000 1.086 86 W CA -1.529 55.764 57.345 -0.087 0.000 1.222 86 W CB 0.670 30.153 29.460 0.038 0.000 1.304 86 W HN 0.001 nan 8.180 nan 0.000 0.547 87 G N 1.277 110.234 108.800 0.262 0.000 2.667 87 G HA2 0.669 4.629 3.960 0.000 0.000 0.298 87 G HA3 0.669 4.629 3.960 0.000 0.000 0.298 87 G C -2.042 172.993 174.900 0.225 0.000 1.377 87 G CA -0.805 44.442 45.100 0.244 0.000 0.964 87 G HN 0.156 nan 8.290 nan 0.000 0.493 88 F N 1.012 121.084 119.950 0.203 0.000 2.382 88 F HA 0.768 5.295 4.527 0.000 0.000 0.331 88 F C 0.942 176.865 175.800 0.206 0.000 1.121 88 F CA -0.085 58.038 58.000 0.204 0.000 1.183 88 F CB 1.446 40.526 39.000 0.135 0.000 1.207 88 F HN 0.303 nan 8.300 nan 0.000 0.555 89 R N 1.216 121.971 120.500 0.425 0.000 2.979 89 R HA 0.233 4.573 4.340 0.000 0.000 0.245 89 R C -1.751 174.722 176.300 0.288 0.000 1.104 89 R CA -0.345 55.920 56.100 0.275 0.000 1.056 89 R CB 1.434 31.823 30.300 0.149 0.000 1.265 89 R HN 0.796 nan 8.270 nan 0.000 0.470 90 S N 0.560 116.357 115.700 0.160 0.000 2.745 90 S HA 0.792 5.262 4.470 0.000 0.000 0.292 90 S C 0.953 175.602 174.600 0.082 0.000 1.133 90 S CA 0.126 58.395 58.200 0.115 0.000 0.998 90 S CB 1.944 65.163 63.200 0.032 0.000 1.087 90 S HN 1.192 nan 8.310 nan 0.000 0.551 91 G N -1.062 107.785 108.800 0.079 0.000 2.234 91 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 91 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 91 G C -0.131 174.818 174.900 0.081 0.000 0.997 91 G CA -0.006 45.130 45.100 0.061 0.000 0.623 91 G HN 1.049 nan 8.290 nan 0.000 0.514 92 V N 3.974 123.957 119.914 0.115 0.000 2.370 92 V HA 0.549 4.669 4.120 0.000 0.000 0.283 92 V C -1.466 174.816 176.094 0.313 0.000 1.023 92 V CA -1.409 60.949 62.300 0.098 0.000 0.857 92 V CB 1.726 33.456 31.823 -0.155 0.000 0.985 92 V HN 0.273 nan 8.190 nan 0.000 0.443 93 P HA 0.321 nan 4.420 nan 0.000 0.274 93 P C -2.675 174.770 177.300 0.241 0.000 1.231 93 P CA -1.365 61.896 63.100 0.268 0.000 0.790 93 P CB 0.466 32.264 31.700 0.163 0.000 0.951 94 P HA 0.366 nan 4.420 nan 0.000 0.279 94 P C -0.690 176.638 177.300 0.047 0.000 1.252 94 P CA -0.249 62.834 63.100 -0.027 0.000 0.811 94 P CB 1.500 32.908 31.700 -0.487 0.000 1.035 95 K N 0.245 120.709 120.400 0.107 0.000 2.536 95 K HA 0.608 4.928 4.320 0.000 0.000 0.269 95 K C -1.378 175.322 176.600 0.166 0.000 0.965 95 K CA -0.985 55.376 56.287 0.124 0.000 0.860 95 K CB 2.483 35.064 32.500 0.135 0.000 1.423 95 K HN 0.137 nan 8.250 nan 0.000 0.438 96 V N 1.726 121.724 119.914 0.139 0.000 2.789 96 V HA 0.469 4.589 4.120 0.000 0.000 0.311 96 V C -0.570 175.585 176.094 0.102 0.000 1.073 96 V CA -0.835 61.551 62.300 0.144 0.000 0.921 96 V CB 2.061 33.958 31.823 0.123 0.000 1.009 96 V HN 0.506 nan 8.190 nan 0.000 0.426 97 V N 3.396 123.353 119.914 0.072 0.000 3.103 97 V HA 0.649 4.769 4.120 0.000 0.000 0.318 97 V C -0.527 175.619 176.094 0.087 0.000 1.114 97 V CA -0.861 61.471 62.300 0.052 0.000 1.020 97 V CB 2.368 34.174 31.823 -0.029 0.000 1.085 97 V HN 1.020 nan 8.190 nan 0.000 0.446 98 N N 0.898 119.658 118.700 0.100 0.000 2.269 98 N HA 0.449 5.189 4.740 0.000 0.000 0.304 98 N C -1.547 174.049 175.510 0.144 0.000 1.072 98 N CA -0.495 52.617 53.050 0.103 0.000 0.802 98 N CB 2.282 40.786 38.487 0.029 0.000 1.348 98 N HN 0.662 nan 8.380 nan 0.000 0.484 99 Y N -0.969 119.303 120.300 -0.046 0.000 2.409 99 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 99 Y C 0.661 176.532 175.900 -0.049 0.000 0.973 99 Y CA -1.045 57.010 58.100 -0.075 0.000 1.064 99 Y CB 1.379 39.763 38.460 -0.127 0.000 1.207 99 Y HN 0.538 nan 8.280 nan 0.000 0.452 100 E N 2.531 122.704 120.200 -0.045 0.000 2.285 100 E HA 0.291 4.641 4.350 0.000 0.000 0.194 100 E C -0.156 176.375 176.600 -0.115 0.000 0.997 100 E CA 0.882 57.223 56.400 -0.099 0.000 0.845 100 E CB 0.306 29.990 29.700 -0.027 0.000 0.782 100 E HN 0.702 nan 8.360 nan 0.000 0.491 101 A N 0.517 123.325 122.820 -0.019 0.000 2.547 101 A HA 0.650 4.970 4.320 0.000 0.000 0.297 101 A C -0.302 177.398 177.584 0.194 0.000 1.056 101 A CA -0.289 51.760 52.037 0.020 0.000 0.688 101 A CB 1.784 20.802 19.000 0.031 0.000 1.282 101 A HN 0.122 nan 8.150 nan 0.000 0.400 102 G N -0.289 108.614 108.800 0.171 0.000 3.108 102 G HA2 0.649 4.609 3.960 0.000 0.000 0.268 102 G HA3 0.649 4.609 3.960 0.000 0.000 0.268 102 G C -1.030 173.994 174.900 0.207 0.000 1.361 102 G CA -0.384 44.902 45.100 0.311 0.000 1.047 102 G HN 0.808 nan 8.290 nan 0.000 0.540 103 E N -0.623 119.745 120.200 0.280 0.000 2.199 103 E HA 0.305 4.655 4.350 0.000 0.000 0.269 103 E C -0.949 175.886 176.600 0.392 0.000 0.899 103 E CA -0.874 55.703 56.400 0.295 0.000 0.772 103 E CB 1.485 31.319 29.700 0.225 0.000 1.155 103 E HN 0.390 nan 8.360 nan 0.000 0.408 104 W N 2.097 123.492 121.300 0.158 0.000 2.364 104 W HA 0.149 4.809 4.660 0.000 0.000 0.343 104 W C 0.185 176.822 176.519 0.198 0.000 1.237 104 W CA 0.464 57.912 57.345 0.172 0.000 1.319 104 W CB 0.453 29.966 29.460 0.088 0.000 1.179 104 W HN 0.474 nan 8.180 nan 0.000 0.578 105 A N 2.923 125.986 122.820 0.406 0.000 2.343 105 A HA 0.362 4.682 4.320 0.000 0.000 0.308 105 A C 0.837 178.536 177.584 0.192 0.000 1.092 105 A CA -0.592 51.572 52.037 0.212 0.000 0.751 105 A CB 1.136 20.145 19.000 0.017 0.000 1.203 105 A HN 0.644 nan 8.150 nan 0.000 0.452 106 E N 1.159 121.460 120.200 0.168 0.000 2.153 106 E HA -0.122 4.228 4.350 0.000 0.000 0.194 106 E C -0.361 176.376 176.600 0.230 0.000 0.988 106 E CA 1.266 57.797 56.400 0.218 0.000 0.811 106 E CB 0.027 29.838 29.700 0.185 0.000 0.746 106 E HN 0.738 nan 8.360 nan 0.000 0.466 107 N N -1.279 117.443 118.700 0.037 0.000 2.260 107 N HA 0.263 5.003 4.740 0.000 0.000 0.293 107 N C -1.337 173.926 175.510 -0.412 0.000 1.058 107 N CA -0.369 52.589 53.050 -0.153 0.000 0.824 107 N CB 1.947 40.237 38.487 -0.328 0.000 1.551 107 N HN -0.124 nan 8.380 nan 0.000 0.475 108 c N 1.012 119.311 118.600 -0.502 0.000 3.154 108 c HA 0.619 5.189 4.570 0.000 0.000 0.312 108 c C -1.413 172.151 174.090 -0.878 0.000 1.349 108 c CA -0.787 55.147 56.329 -0.658 0.000 1.518 108 c CB 0.826 43.166 42.510 -0.284 0.000 1.934 108 c HN 0.712 nan 8.230 nan 0.000 0.462 109 Y N 0.588 120.556 120.300 -0.552 0.000 2.477 109 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 109 Y C -0.135 175.618 175.900 -0.246 0.000 0.981 109 Y CA -0.550 57.333 58.100 -0.362 0.000 1.033 109 Y CB 1.275 39.529 38.460 -0.344 0.000 1.245 109 Y HN 0.617 nan 8.280 nan 0.000 0.455 110 N N 2.685 121.535 118.700 0.251 0.000 2.569 110 N HA 0.425 5.165 4.740 0.000 0.000 0.254 110 N C -1.932 173.771 175.510 0.321 0.000 1.004 110 N CA -0.261 52.964 53.050 0.292 0.000 0.904 110 N CB 0.679 39.303 38.487 0.229 0.000 1.165 110 N HN 0.598 nan 8.380 nan 0.000 0.513 111 L N 2.408 123.837 121.223 0.342 0.000 2.260 111 L HA 0.392 4.732 4.340 0.000 0.000 0.289 111 L C 0.134 177.081 176.870 0.129 0.000 1.057 111 L CA -0.203 54.773 54.840 0.227 0.000 0.811 111 L CB 0.989 43.159 42.059 0.185 0.000 1.184 111 L HN 0.458 nan 8.230 nan 0.000 0.429 112 E N 6.176 126.437 120.200 0.100 0.000 3.303 112 E HA 0.303 4.653 4.350 0.000 0.000 0.215 112 E C -0.830 175.785 176.600 0.025 0.000 1.181 112 E CA -0.162 56.280 56.400 0.070 0.000 0.998 112 E CB 1.462 31.221 29.700 0.098 0.000 1.312 112 E HN 0.538 nan 8.360 nan 0.000 0.412 113 I N -1.590 118.956 120.570 -0.040 0.000 2.740 113 I HA 0.601 4.771 4.170 0.000 0.000 0.303 113 I C -0.510 175.580 176.117 -0.044 0.000 1.044 113 I CA -0.835 60.418 61.300 -0.079 0.000 1.064 113 I CB 2.054 39.897 38.000 -0.261 0.000 1.249 113 I HN -0.079 nan 8.210 nan 0.000 0.433 114 K N 3.261 123.641 120.400 -0.033 0.000 2.126 114 K HA 0.596 4.916 4.320 0.000 0.000 0.245 114 K C -1.030 175.548 176.600 -0.038 0.000 1.068 114 K CA -1.129 55.145 56.287 -0.022 0.000 0.877 114 K CB 1.630 34.127 32.500 -0.006 0.000 1.406 114 K HN 0.470 nan 8.250 nan 0.000 0.490 115 K N 0.669 121.046 120.400 -0.038 0.000 2.168 115 K HA 0.245 4.565 4.320 0.000 0.000 0.239 115 K C -1.964 174.617 176.600 -0.031 0.000 0.999 115 K CA -2.119 54.139 56.287 -0.048 0.000 0.900 115 K CB 0.856 33.322 32.500 -0.056 0.000 1.111 115 K HN 0.157 nan 8.250 nan 0.000 0.452 116 P HA -0.209 nan 4.420 nan 0.000 0.217 116 P C -0.344 176.945 177.300 -0.018 0.000 1.151 116 P CA 1.519 64.605 63.100 -0.023 0.000 0.849 116 P CB 0.057 31.742 31.700 -0.025 0.000 0.787 117 D N -1.782 118.607 120.400 -0.019 0.000 2.622 117 D HA 0.247 4.887 4.640 0.000 0.000 0.262 117 D C 1.162 177.455 176.300 -0.012 0.000 1.189 117 D CA -0.066 53.925 54.000 -0.014 0.000 0.985 117 D CB -0.072 40.718 40.800 -0.015 0.000 0.994 117 D HN 0.156 nan 8.370 nan 0.000 0.513 118 G N 2.371 111.166 108.800 -0.008 0.000 3.729 118 G HA2 -0.409 3.551 3.960 0.000 0.000 0.327 118 G HA3 -0.409 3.551 3.960 0.000 0.000 0.327 118 G C 0.420 175.317 174.900 -0.005 0.000 1.293 118 G CA 0.503 45.601 45.100 -0.003 0.000 1.011 118 G HN 0.794 nan 8.290 nan 0.000 0.673 119 S N 1.975 117.670 115.700 -0.007 0.000 4.461 119 S HA -0.026 4.444 4.470 0.000 0.000 0.302 119 S C 0.558 175.154 174.600 -0.007 0.000 0.454 119 S CA 1.617 59.812 58.200 -0.009 0.000 1.286 119 S CB -0.255 62.934 63.200 -0.019 0.000 2.085 119 S HN 0.889 nan 8.310 nan 0.000 0.320 120 E N 0.292 120.494 120.200 0.004 0.000 2.461 120 E HA 0.046 4.396 4.350 0.000 0.000 0.263 120 E C 1.109 177.718 176.600 0.016 0.000 1.143 120 E CA 0.319 56.727 56.400 0.013 0.000 0.994 120 E CB 0.299 30.014 29.700 0.026 0.000 0.973 120 E HN 0.641 nan 8.360 nan 0.000 0.457 121 c N 1.236 119.856 118.600 0.035 0.000 2.563 121 c HA 0.355 4.925 4.570 0.000 0.000 0.346 121 c C 0.082 174.267 174.090 0.158 0.000 1.334 121 c CA -0.246 56.129 56.329 0.077 0.000 1.938 121 c CB -0.165 42.391 42.510 0.077 0.000 2.445 121 c HN 0.461 nan 8.230 nan 0.000 0.541 122 L N 2.523 123.808 121.223 0.104 0.000 2.334 122 L HA 0.470 4.810 4.340 0.000 0.000 0.276 122 L C -2.250 174.665 176.870 0.076 0.000 1.014 122 L CA -1.669 53.214 54.840 0.072 0.000 0.815 122 L CB 1.616 43.671 42.059 -0.006 0.000 1.268 122 L HN 0.039 nan 8.230 nan 0.000 0.428 123 P HA 0.134 nan 4.420 nan 0.000 0.276 123 P C -0.698 176.686 177.300 0.141 0.000 1.230 123 P CA -0.384 62.802 63.100 0.144 0.000 0.776 123 P CB 1.109 32.951 31.700 0.237 0.000 0.888 124 A N 3.517 126.396 122.820 0.099 0.000 2.520 124 A HA 0.389 4.709 4.320 0.000 0.000 0.245 124 A C 0.866 178.465 177.584 0.025 0.000 1.072 124 A CA -0.084 51.988 52.037 0.059 0.000 0.761 124 A CB -0.559 18.457 19.000 0.028 0.000 1.004 124 A HN 0.672 nan 8.150 nan 0.000 0.499 125 A N 4.992 127.765 122.820 -0.078 0.000 2.548 125 A HA 0.464 4.784 4.320 0.000 0.000 0.247 125 A C -1.887 175.504 177.584 -0.322 0.000 1.067 125 A CA -0.668 51.120 52.037 -0.416 0.000 0.757 125 A CB -0.739 17.958 19.000 -0.506 0.000 0.996 125 A HN 0.689 nan 8.150 nan 0.000 0.504 126 P HA 0.182 nan 4.420 nan 0.000 0.272 126 P C -0.685 176.494 177.300 -0.202 0.000 1.230 126 P CA -0.498 62.478 63.100 -0.207 0.000 0.788 126 P CB 0.374 31.973 31.700 -0.169 0.000 0.949 127 D N 0.852 121.177 120.400 -0.125 0.000 2.658 127 D HA 0.184 4.824 4.640 0.000 0.000 0.230 127 D C 1.598 177.827 176.300 -0.119 0.000 1.118 127 D CA 1.959 55.897 54.000 -0.104 0.000 0.848 127 D CB -0.199 40.560 40.800 -0.068 0.000 1.160 127 D HN 0.720 nan 8.370 nan 0.000 0.497 128 G N 1.827 110.557 108.800 -0.117 0.000 2.307 128 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 128 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 128 G C 0.378 175.197 174.900 -0.136 0.000 1.005 128 G CA -0.412 44.623 45.100 -0.109 0.000 0.634 128 G HN 0.515 nan 8.290 nan 0.000 0.496 129 I N 2.000 122.444 120.570 -0.211 0.000 2.325 129 I HA 0.570 4.740 4.170 0.000 0.000 0.291 129 I C 0.662 176.657 176.117 -0.204 0.000 1.019 129 I CA -0.418 60.720 61.300 -0.270 0.000 1.302 129 I CB 1.158 38.817 38.000 -0.569 0.000 1.401 129 I HN 0.110 nan 8.210 nan 0.000 0.485 130 R N 3.280 123.728 120.500 -0.088 0.000 2.855 130 R HA 0.540 4.880 4.340 0.000 0.000 0.266 130 R C -0.107 176.258 176.300 0.108 0.000 1.034 130 R CA -0.985 55.106 56.100 -0.016 0.000 0.944 130 R CB 1.520 31.803 30.300 -0.029 0.000 1.219 130 R HN 0.707 nan 8.270 nan 0.000 0.474 131 G N 0.699 109.576 108.800 0.129 0.000 2.559 131 G HA2 0.027 3.987 3.960 0.000 0.000 0.235 131 G HA3 0.027 3.987 3.960 0.000 0.000 0.235 131 G C -0.564 174.469 174.900 0.221 0.000 1.266 131 G CA -0.155 45.081 45.100 0.227 0.000 0.847 131 G HN 0.453 nan 8.290 nan 0.000 0.583 132 F N 3.023 123.055 119.950 0.136 0.000 2.578 132 F HA 0.267 4.794 4.527 -0.000 0.000 0.381 132 F C -0.942 174.839 175.800 -0.031 0.000 1.069 132 F CA -1.609 56.428 58.000 0.060 0.000 1.231 132 F CB 1.282 40.302 39.000 0.034 0.000 1.086 132 F HN 0.258 nan 8.300 nan 0.000 0.564 133 P HA -0.115 nan 4.420 nan 0.000 0.215 133 P C -0.413 176.617 177.300 -0.450 0.000 1.157 133 P CA 1.451 64.278 63.100 -0.456 0.000 0.863 133 P CB 0.237 31.612 31.700 -0.543 0.000 0.787 134 R N -0.372 119.769 120.500 -0.599 0.000 2.388 134 R HA 0.441 4.781 4.340 0.000 0.000 0.314 134 R C -1.085 175.158 176.300 -0.095 0.000 0.959 134 R CA -0.459 55.271 56.100 -0.617 0.000 0.851 134 R CB 0.368 29.753 30.300 -1.524 0.000 1.168 134 R HN 0.100 nan 8.270 nan 0.000 0.472 135 c N 1.424 120.009 118.600 -0.024 0.000 2.797 135 c HA 0.477 5.047 4.570 0.000 0.000 0.306 135 c C 1.728 175.860 174.090 0.070 0.000 1.207 135 c CA -0.886 55.501 56.329 0.096 0.000 1.507 135 c CB 2.714 45.277 42.510 0.089 0.000 2.028 135 c HN 0.886 nan 8.230 nan 0.000 0.475 136 R N -0.017 120.530 120.500 0.078 0.000 2.140 136 R HA 0.167 4.507 4.340 0.000 0.000 0.213 136 R C -0.651 175.378 176.300 -0.451 0.000 1.059 136 R CA 1.093 57.105 56.100 -0.147 0.000 1.000 136 R CB 0.223 30.437 30.300 -0.143 0.000 0.910 136 R HN 0.774 nan 8.270 nan 0.000 0.455 137 Y N -0.823 119.526 120.300 0.083 0.000 2.442 137 Y HA 0.471 5.021 4.550 -0.000 0.000 0.344 137 Y C -0.962 174.992 175.900 0.089 0.000 0.976 137 Y CA -1.200 56.932 58.100 0.054 0.000 1.040 137 Y CB 2.422 40.917 38.460 0.059 0.000 1.228 137 Y HN -0.363 nan 8.280 nan 0.000 0.451 138 V N 2.886 122.919 119.914 0.198 0.000 2.407 138 V HA 0.258 4.378 4.120 0.000 0.000 0.291 138 V C -0.464 175.772 176.094 0.238 0.000 1.018 138 V CA -0.902 61.510 62.300 0.187 0.000 0.842 138 V CB 1.012 32.902 31.823 0.112 0.000 0.996 138 V HN 0.823 nan 8.190 nan 0.000 0.426 139 H N 3.912 123.059 119.070 0.127 0.000 2.652 139 H HA 0.216 4.772 4.556 0.000 0.000 0.233 139 H C 0.270 175.850 175.328 0.421 0.000 1.762 139 H CA -0.467 55.804 56.048 0.372 0.000 1.285 139 H CB 0.576 30.499 29.762 0.268 0.000 1.668 139 H HN 0.502 nan 8.280 nan 0.000 0.550 140 K N 2.419 123.096 120.400 0.462 0.000 2.395 140 K HA 0.057 4.377 4.320 0.000 0.000 0.283 140 K C -0.376 176.527 176.600 0.506 0.000 1.068 140 K CA -0.127 56.395 56.287 0.393 0.000 1.039 140 K CB 0.347 33.013 32.500 0.277 0.000 0.924 140 K HN 0.244 nan 8.250 nan 0.000 0.468 141 V N 4.141 124.316 119.914 0.435 0.000 2.270 141 V HA 0.047 4.167 4.120 0.000 0.000 0.263 141 V C 0.389 176.658 176.094 0.291 0.000 1.066 141 V CA -0.365 62.193 62.300 0.430 0.000 0.857 141 V CB 0.891 32.967 31.823 0.422 0.000 1.099 141 V HN 0.718 nan 8.190 nan 0.000 0.476 142 S N 3.293 119.160 115.700 0.280 0.000 2.624 142 S HA 0.843 5.313 4.470 0.000 0.000 0.263 142 S C 0.523 175.214 174.600 0.152 0.000 1.287 142 S CA 0.696 59.005 58.200 0.181 0.000 0.990 142 S CB 1.250 64.556 63.200 0.177 0.000 0.950 142 S HN 1.353 nan 8.310 nan 0.000 0.561 143 G N 0.399 109.250 108.800 0.085 0.000 2.278 143 G HA2 0.279 4.239 3.960 0.000 0.000 0.265 143 G HA3 0.279 4.239 3.960 0.000 0.000 0.265 143 G C -0.588 174.323 174.900 0.017 0.000 1.329 143 G CA 0.004 45.139 45.100 0.058 0.000 1.017 143 G HN 0.962 nan 8.290 nan 0.000 0.472 144 T N -1.585 112.980 114.554 0.018 0.000 2.843 144 T HA 0.911 5.261 4.350 0.000 0.000 0.302 144 T C -0.101 174.621 174.700 0.037 0.000 1.232 144 T CA 0.952 63.054 62.100 0.004 0.000 1.009 144 T CB 1.457 70.322 68.868 -0.005 0.000 1.254 144 T HN 2.487 nan 8.240 nan 0.000 0.504 145 G N 1.985 110.795 108.800 0.017 0.000 2.451 145 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 145 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 145 G C -3.387 171.485 174.900 -0.046 0.000 1.427 145 G CA -0.840 44.280 45.100 0.034 0.000 0.792 145 G HN 0.613 nan 8.290 nan 0.000 0.498 146 P HA 0.383 nan 4.420 nan 0.000 0.286 146 P C -0.219 176.924 177.300 -0.261 0.000 1.269 146 P CA -0.331 62.694 63.100 -0.124 0.000 0.787 146 P CB 1.228 32.880 31.700 -0.081 0.000 0.920 147 c N 3.120 121.498 118.600 -0.370 0.000 2.842 147 c HA 0.498 5.068 4.570 0.000 0.000 0.311 147 c C 1.176 174.998 174.090 -0.447 0.000 1.312 147 c CA -0.864 54.994 56.329 -0.785 0.000 1.651 147 c CB -1.040 40.968 42.510 -0.838 0.000 1.826 147 c HN 0.606 nan 8.230 nan 0.000 0.491 148 A N 1.789 124.465 122.820 -0.240 0.000 2.752 148 A HA 0.532 4.852 4.320 0.000 0.000 0.292 148 A C 0.877 178.499 177.584 0.063 0.000 1.597 148 A CA 1.071 53.071 52.037 -0.061 0.000 1.241 148 A CB -0.903 18.088 19.000 -0.015 0.000 1.061 148 A HN 1.491 nan 8.150 nan 0.000 0.576 149 G N 1.713 110.559 108.800 0.077 0.000 2.307 149 G HA2 0.214 4.174 3.960 0.000 0.000 0.348 149 G HA3 0.214 4.174 3.960 0.000 0.000 0.348 149 G C -0.317 174.689 174.900 0.177 0.000 1.603 149 G CA -0.185 45.034 45.100 0.198 0.000 0.961 149 G HN 0.267 nan 8.290 nan 0.000 0.686 150 D N -0.301 120.091 120.400 -0.014 0.000 2.194 150 D HA 0.133 4.773 4.640 0.000 0.000 0.204 150 D C 0.727 176.750 176.300 -0.462 0.000 0.964 150 D CA 1.447 55.242 54.000 -0.342 0.000 0.846 150 D CB 0.127 40.525 40.800 -0.670 0.000 0.962 150 D HN 0.323 nan 8.370 nan 0.000 0.490 151 F N -0.514 119.483 119.950 0.080 0.000 2.603 151 F HA 0.595 5.122 4.527 0.000 0.000 0.317 151 F C -0.268 175.208 175.800 -0.538 0.000 1.066 151 F CA -1.558 56.257 58.000 -0.307 0.000 0.941 151 F CB 1.844 40.498 39.000 -0.577 0.000 1.291 151 F HN -0.330 nan 8.300 nan 0.000 0.472 152 A N 2.255 124.612 122.820 -0.773 0.000 2.258 152 A HA 0.768 5.088 4.320 0.000 0.000 0.316 152 A C -1.381 175.794 177.584 -0.682 0.000 1.279 152 A CA -0.334 51.158 52.037 -0.909 0.000 0.876 152 A CB 0.041 18.250 19.000 -1.318 0.000 1.170 152 A HN 0.573 nan 8.150 nan 0.000 0.520 153 F N 0.638 120.522 119.950 -0.111 0.000 2.518 153 F HA 0.383 4.910 4.527 0.000 0.000 0.338 153 F C 0.982 176.983 175.800 0.336 0.000 1.065 153 F CA -0.476 57.597 58.000 0.122 0.000 1.012 153 F CB 0.848 39.905 39.000 0.095 0.000 1.297 153 F HN 0.573 nan 8.300 nan 0.000 0.489 154 H N 1.503 120.865 119.070 0.487 0.000 2.620 154 H HA 0.198 4.754 4.556 0.000 0.000 0.313 154 H C 0.158 175.566 175.328 0.134 0.000 1.075 154 H CA 0.102 56.264 56.048 0.189 0.000 1.397 154 H CB 1.174 30.724 29.762 -0.353 0.000 1.446 154 H HN 0.573 nan 8.280 nan 0.000 0.493 155 K N 3.299 123.801 120.400 0.170 0.000 2.505 155 K HA 0.004 4.324 4.320 0.000 0.000 0.192 155 K C 0.230 176.914 176.600 0.140 0.000 1.025 155 K CA 0.523 56.888 56.287 0.129 0.000 1.086 155 K CB 0.531 33.064 32.500 0.055 0.000 0.840 155 K HN 0.648 nan 8.250 nan 0.000 0.514 156 E N -0.792 119.583 120.200 0.292 0.000 2.810 156 E HA 0.118 4.468 4.350 0.000 0.000 0.214 156 E C 0.572 177.170 176.600 -0.004 0.000 0.980 156 E CA 0.050 56.537 56.400 0.145 0.000 1.159 156 E CB 1.322 31.129 29.700 0.177 0.000 1.047 156 E HN 0.333 nan 8.360 nan 0.000 0.484 157 G N 1.639 110.408 108.800 -0.053 0.000 2.284 157 G HA2 -0.358 3.602 3.960 0.000 0.000 0.230 157 G HA3 -0.358 3.602 3.960 0.000 0.000 0.230 157 G C 0.721 175.305 174.900 -0.526 0.000 1.021 157 G CA -0.143 44.815 45.100 -0.238 0.000 0.619 157 G HN 0.524 nan 8.290 nan 0.000 0.510 158 A N 0.136 122.550 122.820 -0.677 0.000 2.521 158 A HA 0.534 4.854 4.320 0.000 0.000 0.237 158 A C 0.202 177.239 177.584 -0.912 0.000 1.087 158 A CA 0.792 52.297 52.037 -0.886 0.000 0.777 158 A CB 0.022 18.224 19.000 -1.330 0.000 1.035 158 A HN 0.830 nan 8.150 nan 0.000 0.510 159 F N -1.283 118.389 119.950 -0.464 0.000 2.450 159 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 159 F C -0.231 175.259 175.800 -0.517 0.000 1.068 159 F CA -0.257 57.535 58.000 -0.345 0.000 1.007 159 F CB 1.279 40.189 39.000 -0.149 0.000 1.251 159 F HN 0.381 nan 8.300 nan 0.000 0.492 160 F N 2.523 122.498 119.950 0.042 0.000 2.334 160 F HA 0.403 4.930 4.527 0.000 0.000 0.367 160 F C -0.355 175.311 175.800 -0.223 0.000 1.115 160 F CA -0.672 57.214 58.000 -0.189 0.000 1.116 160 F CB 0.389 39.082 39.000 -0.512 0.000 1.230 160 F HN 0.007 nan 8.300 nan 0.000 0.484 161 L N 5.074 126.270 121.223 -0.045 0.000 2.278 161 L HA 0.353 4.693 4.340 0.000 0.000 0.287 161 L C -0.554 176.380 176.870 0.106 0.000 1.072 161 L CA -0.555 54.343 54.840 0.097 0.000 0.819 161 L CB -0.013 42.122 42.059 0.126 0.000 1.176 161 L HN 0.543 nan 8.230 nan 0.000 0.435 162 Y N 0.059 120.647 120.300 0.480 0.000 2.679 162 Y HA 0.188 4.738 4.550 0.000 0.000 0.331 162 Y C 0.534 176.608 175.900 0.290 0.000 1.183 162 Y CA -1.224 57.115 58.100 0.398 0.000 1.290 162 Y CB 0.368 38.970 38.460 0.235 0.000 1.489 162 Y HN 0.503 nan 8.280 nan 0.000 0.583 163 D N 0.834 121.394 120.400 0.267 0.000 2.419 163 D HA -0.030 4.610 4.640 0.000 0.000 0.281 163 D C 0.107 176.345 176.300 -0.103 0.000 1.398 163 D CA 0.639 54.634 54.000 -0.009 0.000 1.047 163 D CB -0.149 40.620 40.800 -0.053 0.000 1.115 163 D HN 0.570 nan 8.370 nan 0.000 0.540 164 R N 0.973 121.246 120.500 -0.378 0.000 3.946 164 R HA -0.185 4.155 4.340 0.000 0.000 0.329 164 R C -0.543 175.578 176.300 -0.297 0.000 1.209 164 R CA 0.702 56.363 56.100 -0.731 0.000 0.909 164 R CB -1.630 28.403 30.300 -0.444 0.000 1.355 164 R HN 0.522 nan 8.270 nan 0.000 0.539 165 L N -0.562 120.722 121.223 0.102 0.000 2.408 165 L HA 0.713 5.053 4.340 0.000 0.000 0.268 165 L C -0.279 176.877 176.870 0.477 0.000 0.986 165 L CA -0.877 54.119 54.840 0.261 0.000 0.820 165 L CB 2.162 44.316 42.059 0.157 0.000 1.303 165 L HN 0.038 nan 8.230 nan 0.000 0.411 166 A N 1.935 124.952 122.820 0.329 0.000 2.258 166 A HA 0.663 4.983 4.320 0.000 0.000 0.316 166 A C -0.280 177.480 177.584 0.293 0.000 1.279 166 A CA -0.322 51.849 52.037 0.223 0.000 0.876 166 A CB 1.485 20.367 19.000 -0.196 0.000 1.170 166 A HN 0.606 nan 8.150 nan 0.000 0.520 167 S N 0.879 116.873 115.700 0.492 0.000 2.722 167 S HA 0.525 4.995 4.470 0.000 0.000 0.292 167 S C 1.232 176.133 174.600 0.501 0.000 1.135 167 S CA 0.319 58.789 58.200 0.451 0.000 1.003 167 S CB 1.015 64.511 63.200 0.494 0.000 1.067 167 S HN 1.188 nan 8.310 nan 0.000 0.546 168 T N -0.110 114.655 114.554 0.352 0.000 3.163 168 T HA 0.401 4.751 4.350 0.000 0.000 0.252 168 T C 0.056 174.883 174.700 0.211 0.000 1.056 168 T CA -0.211 62.112 62.100 0.372 0.000 0.947 168 T CB -0.475 68.616 68.868 0.372 0.000 1.016 168 T HN 0.298 nan 8.240 nan 0.000 0.554 169 V N 1.344 121.143 119.914 -0.193 0.000 3.130 169 V HA 0.543 4.663 4.120 0.000 0.000 0.310 169 V C -0.564 174.755 176.094 -1.292 0.000 1.158 169 V CA -1.568 60.172 62.300 -0.933 0.000 1.029 169 V CB 2.335 33.440 31.823 -1.196 0.000 1.057 169 V HN 0.393 nan 8.190 nan 0.000 0.436 170 I N 0.932 120.585 120.570 -1.528 0.000 2.321 170 I HA 0.529 4.699 4.170 0.000 0.000 0.291 170 I C -0.867 174.787 176.117 -0.770 0.000 0.998 170 I CA -0.521 60.006 61.300 -1.287 0.000 1.227 170 I CB 0.440 37.551 38.000 -1.483 0.000 1.368 170 I HN 0.479 nan 8.210 nan 0.000 0.466 171 Y N 3.951 124.053 120.300 -0.331 0.000 2.340 171 Y HA 0.407 4.957 4.550 -0.000 0.000 0.327 171 Y C 0.955 176.789 175.900 -0.110 0.000 1.321 171 Y CA -0.577 57.382 58.100 -0.236 0.000 1.433 171 Y CB 0.475 38.750 38.460 -0.309 0.000 1.373 171 Y HN 0.557 nan 8.280 nan 0.000 0.538 172 R N 0.347 120.913 120.500 0.110 0.000 2.594 172 R HA 0.234 4.574 4.340 0.000 0.000 0.272 172 R C 0.865 177.234 176.300 0.115 0.000 1.074 172 R CA 0.486 56.638 56.100 0.086 0.000 1.105 172 R CB 0.104 30.445 30.300 0.069 0.000 1.008 172 R HN 0.996 nan 8.270 nan 0.000 0.472 173 G N 2.510 111.385 108.800 0.125 0.000 2.471 173 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 173 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 173 G C 0.007 175.005 174.900 0.164 0.000 0.902 173 G CA 1.421 46.606 45.100 0.142 0.000 1.002 173 G HN 0.600 nan 8.290 nan 0.000 0.509 174 T N 0.164 114.858 114.554 0.234 0.000 2.864 174 T HA 0.564 4.914 4.350 0.000 0.000 0.299 174 T C 0.720 175.691 174.700 0.453 0.000 1.011 174 T CA 0.306 62.572 62.100 0.276 0.000 0.975 174 T CB 0.529 69.512 68.868 0.193 0.000 0.962 174 T HN 0.802 nan 8.240 nan 0.000 0.448 175 T N 3.901 118.659 114.554 0.341 0.000 2.934 175 T HA 0.450 4.800 4.350 0.000 0.000 0.306 175 T C -0.013 174.919 174.700 0.386 0.000 1.042 175 T CA -0.228 62.041 62.100 0.281 0.000 1.145 175 T CB -0.283 68.690 68.868 0.174 0.000 0.982 175 T HN 0.595 nan 8.240 nan 0.000 0.544 176 F N -0.366 119.639 119.950 0.091 0.000 2.894 176 F HA 0.902 5.429 4.527 -0.000 0.000 0.332 176 F C -1.015 174.639 175.800 -0.243 0.000 1.192 176 F CA -1.695 56.214 58.000 -0.153 0.000 0.980 176 F CB 1.056 39.785 39.000 -0.451 0.000 1.448 176 F HN 0.855 nan 8.300 nan 0.000 0.514 177 A N 0.501 123.199 122.820 -0.204 0.000 2.480 177 A HA 0.494 4.814 4.320 0.000 0.000 0.289 177 A C -1.413 176.108 177.584 -0.105 0.000 1.044 177 A CA -0.696 51.084 52.037 -0.429 0.000 0.761 177 A CB 0.740 18.999 19.000 -1.234 0.000 1.289 177 A HN 0.775 nan 8.150 nan 0.000 0.401 178 E N 0.763 121.013 120.200 0.084 0.000 2.480 178 E HA 0.397 4.747 4.350 0.000 0.000 0.258 178 E C 0.603 177.153 176.600 -0.084 0.000 0.984 178 E CA 1.225 57.652 56.400 0.045 0.000 0.930 178 E CB 0.824 30.667 29.700 0.239 0.000 0.936 178 E HN 0.961 nan 8.360 nan 0.000 0.466 179 G N 1.007 109.719 108.800 -0.147 0.000 2.523 179 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 179 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 179 G C -1.010 173.831 174.900 -0.098 0.000 1.450 179 G CA -0.419 44.603 45.100 -0.130 0.000 0.790 179 G HN 0.470 nan 8.290 nan 0.000 0.496 180 V N -2.458 117.407 119.914 -0.082 0.000 3.103 180 V HA 0.938 5.058 4.120 0.000 0.000 0.318 180 V C -0.435 175.582 176.094 -0.129 0.000 1.114 180 V CA -1.107 61.192 62.300 -0.002 0.000 1.020 180 V CB 1.601 33.418 31.823 -0.010 0.000 1.085 180 V HN 0.797 nan 8.190 nan 0.000 0.446 181 V N 1.026 120.850 119.914 -0.149 0.000 2.628 181 V HA 0.937 5.057 4.120 0.000 0.000 0.306 181 V C 0.303 176.192 176.094 -0.341 0.000 1.045 181 V CA 0.196 62.279 62.300 -0.362 0.000 0.905 181 V CB 1.559 33.044 31.823 -0.563 0.000 0.997 181 V HN 1.492 nan 8.190 nan 0.000 0.436 182 A N 3.575 126.139 122.820 -0.427 0.000 2.454 182 A HA 0.938 5.258 4.320 0.000 0.000 0.302 182 A C -1.474 175.814 177.584 -0.493 0.000 1.079 182 A CA -0.435 51.414 52.037 -0.314 0.000 0.731 182 A CB 1.317 20.253 19.000 -0.107 0.000 1.299 182 A HN 0.601 nan 8.150 nan 0.000 0.413 183 F N 1.570 121.526 119.950 0.011 0.000 2.427 183 F HA 0.577 5.104 4.527 -0.000 0.000 0.348 183 F C 0.121 175.928 175.800 0.012 0.000 1.125 183 F CA -0.383 57.625 58.000 0.013 0.000 0.989 183 F CB 1.339 40.345 39.000 0.010 0.000 1.165 183 F HN 0.364 nan 8.300 nan 0.000 0.442 184 L N 3.790 125.100 121.223 0.144 0.000 2.376 184 L HA 0.624 4.964 4.340 0.000 0.000 0.267 184 L C -0.529 176.383 176.870 0.070 0.000 1.035 184 L CA -1.139 53.751 54.840 0.084 0.000 0.800 184 L CB 2.321 44.406 42.059 0.043 0.000 1.290 184 L HN 0.606 nan 8.230 nan 0.000 0.462 185 I N 1.511 122.100 120.570 0.031 0.000 2.714 185 I HA 0.236 4.406 4.170 0.000 0.000 0.274 185 I C -0.484 175.612 176.117 -0.035 0.000 1.261 185 I CA -0.281 61.023 61.300 0.007 0.000 1.008 185 I CB 0.511 38.516 38.000 0.009 0.000 1.289 185 I HN 0.433 nan 8.210 nan 0.000 0.529 186 L N 6.148 127.354 121.223 -0.028 0.000 2.461 186 L HA 0.324 4.664 4.340 0.000 0.000 0.259 186 L C -2.005 174.817 176.870 -0.080 0.000 1.248 186 L CA -1.358 53.454 54.840 -0.047 0.000 0.823 186 L CB -0.382 41.664 42.059 -0.022 0.000 1.111 186 L HN 0.341 nan 8.230 nan 0.000 0.516 187 P HA 0.261 nan 4.420 nan 0.000 0.278 187 P C -0.562 176.712 177.300 -0.044 0.000 1.266 187 P CA -0.374 62.674 63.100 -0.088 0.000 0.807 187 P CB 0.447 32.104 31.700 -0.072 0.000 1.094 214 Y N -0.723 119.593 120.300 0.026 0.000 2.931 214 Y HA 0.481 5.031 4.550 0.000 0.000 0.059 214 Y C 0.673 176.570 175.900 -0.005 0.000 2.506 214 Y CA 0.358 58.463 58.100 0.008 0.000 1.202 214 Y CB -1.577 36.890 38.460 0.011 0.000 1.929 214 Y HN 2.526 nan 8.280 nan 0.000 0.260 215 S N 0.758 116.447 115.700 -0.017 0.000 2.288 215 S HA 0.592 5.062 4.470 0.000 0.000 0.191 215 S C 0.922 175.468 174.600 -0.090 0.000 1.028 215 S CA 1.986 60.158 58.200 -0.046 0.000 1.030 215 S CB 0.638 63.822 63.200 -0.027 0.000 0.932 215 S HN 2.586 nan 8.310 nan 0.000 0.463 216 T N 1.027 115.551 114.554 -0.050 0.000 3.518 216 T HA 0.103 4.453 4.350 0.000 0.000 0.330 216 T C -0.963 173.750 174.700 0.021 0.000 0.777 216 T CA 0.154 62.238 62.100 -0.027 0.000 0.996 216 T CB -1.461 67.373 68.868 -0.056 0.000 1.353 216 T HN 0.857 nan 8.240 nan 0.000 0.447 217 T N 3.917 118.495 114.554 0.039 0.000 2.817 217 T HA 0.736 5.086 4.350 0.000 0.000 0.293 217 T C 0.481 175.207 174.700 0.042 0.000 0.964 217 T CA -0.802 61.335 62.100 0.062 0.000 1.085 217 T CB 0.623 69.538 68.868 0.078 0.000 0.921 217 T HN 0.577 nan 8.240 nan 0.000 0.502 218 I N 3.437 124.009 120.570 0.004 0.000 2.336 218 I HA 0.382 4.552 4.170 0.000 0.000 0.292 218 I C 0.816 176.898 176.117 -0.059 0.000 0.991 218 I CA -1.044 60.184 61.300 -0.119 0.000 1.227 218 I CB 1.238 39.025 38.000 -0.355 0.000 1.366 218 I HN 0.517 nan 8.210 nan 0.000 0.466 219 R N 5.580 126.044 120.500 -0.060 0.000 2.536 219 R HA 0.645 4.985 4.340 0.000 0.000 0.279 219 R C -1.543 174.715 176.300 -0.071 0.000 1.001 219 R CA -0.734 55.414 56.100 0.080 0.000 1.027 219 R CB 1.273 31.656 30.300 0.139 0.000 1.096 219 R HN 0.412 nan 8.270 nan 0.000 0.502 220 Y N -0.323 120.176 120.300 0.331 0.000 2.562 220 Y HA 0.249 4.799 4.550 0.000 0.000 0.345 220 Y C -0.169 175.924 175.900 0.323 0.000 1.045 220 Y CA -1.071 57.255 58.100 0.376 0.000 1.028 220 Y CB 2.096 40.786 38.460 0.383 0.000 1.297 220 Y HN 0.230 nan 8.280 nan 0.000 0.463 221 Q N 1.561 121.630 119.800 0.449 0.000 2.333 221 Q HA 0.837 5.177 4.340 0.000 0.000 0.267 221 Q C -1.000 175.119 176.000 0.198 0.000 1.012 221 Q CA -0.718 55.236 55.803 0.252 0.000 0.824 221 Q CB 2.589 31.370 28.738 0.071 0.000 1.290 221 Q HN 0.838 nan 8.270 nan 0.000 0.449 222 A N 1.502 124.407 122.820 0.140 0.000 2.435 222 A HA 0.951 5.271 4.320 0.000 0.000 0.296 222 A C -0.682 176.885 177.584 -0.028 0.000 1.147 222 A CA -0.550 51.498 52.037 0.019 0.000 0.775 222 A CB 1.745 20.808 19.000 0.105 0.000 1.340 222 A HN 0.706 nan 8.150 nan 0.000 0.427 223 T N -2.677 111.809 114.554 -0.113 0.000 2.956 223 T HA 0.591 4.941 4.350 0.000 0.000 0.312 223 T C 0.319 174.971 174.700 -0.080 0.000 1.151 223 T CA 0.068 62.126 62.100 -0.070 0.000 1.024 223 T CB 0.992 69.812 68.868 -0.080 0.000 1.140 223 T HN 2.518 nan 8.240 nan 0.000 0.473 224 G N 1.467 110.252 108.800 -0.025 0.000 2.352 224 G HA2 -0.258 3.702 3.960 0.000 0.000 0.283 224 G HA3 -0.258 3.702 3.960 0.000 0.000 0.283 224 G C 0.147 175.045 174.900 -0.003 0.000 0.946 224 G CA 0.375 45.464 45.100 -0.019 0.000 1.317 224 G HN 0.929 nan 8.290 nan 0.000 0.478 225 F N 1.078 120.980 119.950 -0.079 0.000 2.113 225 F HA 0.120 4.647 4.527 0.000 0.000 0.297 225 F C 2.323 178.149 175.800 0.043 0.000 1.103 225 F CA 2.583 60.567 58.000 -0.026 0.000 1.248 225 F CB -0.240 38.795 39.000 0.059 0.000 0.999 225 F HN 0.307 nan 8.300 nan 0.000 0.475 226 G N -0.722 108.155 108.800 0.130 0.000 2.464 226 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 226 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 226 G C 0.868 175.758 174.900 -0.017 0.000 1.138 226 G CA 0.706 45.849 45.100 0.071 0.000 0.793 226 G HN 0.475 nan 8.290 nan 0.000 0.539 227 T N -1.105 113.430 114.554 -0.032 0.000 2.663 227 T HA 0.044 4.394 4.350 0.000 0.000 0.325 227 T C 1.284 175.952 174.700 -0.054 0.000 1.059 227 T CA 0.253 62.330 62.100 -0.038 0.000 1.039 227 T CB 0.611 69.455 68.868 -0.040 0.000 0.996 227 T HN 0.036 nan 8.240 nan 0.000 0.539 228 N N 0.482 119.157 118.700 -0.041 0.000 2.409 228 N HA 0.073 4.813 4.740 0.000 0.000 0.174 228 N C 1.131 176.619 175.510 -0.036 0.000 1.037 228 N CA 0.976 54.002 53.050 -0.041 0.000 0.898 228 N CB -0.249 38.219 38.487 -0.032 0.000 1.010 228 N HN 0.951 nan 8.380 nan 0.000 0.445 229 E N 1.472 121.650 120.200 -0.037 0.000 2.261 229 E HA 0.372 4.722 4.350 0.000 0.000 0.308 229 E C 0.109 176.677 176.600 -0.054 0.000 1.400 229 E CA -0.305 56.075 56.400 -0.035 0.000 1.542 229 E CB -0.727 28.956 29.700 -0.030 0.000 1.369 229 E HN -0.018 nan 8.360 nan 0.000 0.493 230 V N 0.404 120.278 119.914 -0.065 0.000 2.863 230 V HA 0.563 4.683 4.120 0.000 0.000 0.307 230 V C 0.293 176.308 176.094 -0.132 0.000 1.061 230 V CA -0.841 61.372 62.300 -0.145 0.000 1.024 230 V CB 1.707 33.410 31.823 -0.201 0.000 1.049 230 V HN 0.665 nan 8.190 nan 0.000 0.471 231 E N 0.970 121.019 120.200 -0.251 0.000 2.263 231 E HA 0.488 4.838 4.350 0.000 0.000 0.268 231 E C -2.013 174.440 176.600 -0.245 0.000 0.884 231 E CA -0.537 55.786 56.400 -0.130 0.000 0.766 231 E CB 2.313 31.975 29.700 -0.064 0.000 1.196 231 E HN 0.632 nan 8.360 nan 0.000 0.416 232 Y N 1.980 122.331 120.300 0.084 0.000 2.364 232 Y HA 0.475 5.024 4.550 0.000 0.000 0.340 232 Y C -0.052 175.964 175.900 0.193 0.000 0.975 232 Y CA -0.647 57.542 58.100 0.147 0.000 1.089 232 Y CB 1.279 39.822 38.460 0.138 0.000 1.192 232 Y HN 0.255 nan 8.280 nan 0.000 0.454 233 L N 3.469 124.917 121.223 0.375 0.000 2.323 233 L HA 0.494 4.834 4.340 0.000 0.000 0.265 233 L C -1.250 175.935 176.870 0.525 0.000 1.012 233 L CA -1.128 53.922 54.840 0.350 0.000 0.820 233 L CB 2.130 44.288 42.059 0.164 0.000 1.334 233 L HN 0.502 nan 8.230 nan 0.000 0.427 234 F N 2.024 122.133 119.950 0.264 0.000 2.375 234 F HA 0.314 4.841 4.527 0.000 0.000 0.361 234 F C 0.086 175.933 175.800 0.079 0.000 1.117 234 F CA -1.220 56.826 58.000 0.077 0.000 1.037 234 F CB 0.944 39.915 39.000 -0.047 0.000 1.192 234 F HN 0.460 nan 8.300 nan 0.000 0.452 235 E N 5.634 125.922 120.200 0.146 0.000 2.104 235 E HA 0.323 4.673 4.350 0.000 0.000 0.278 235 E C -0.527 175.782 176.600 -0.486 0.000 1.127 235 E CA -0.273 56.018 56.400 -0.182 0.000 0.897 235 E CB 0.802 30.572 29.700 0.117 0.000 1.043 235 E HN 0.675 nan 8.360 nan 0.000 0.410 236 V N 3.690 123.140 119.914 -0.773 0.000 2.686 236 V HA 0.058 4.178 4.120 0.000 0.000 0.213 236 V C 0.854 176.759 176.094 -0.315 0.000 1.163 236 V CA 1.361 63.339 62.300 -0.536 0.000 1.208 236 V CB -0.490 30.958 31.823 -0.625 0.000 0.840 236 V HN 0.856 nan 8.190 nan 0.000 0.505 237 D N 0.013 120.182 120.400 -0.386 0.000 2.302 237 D HA 0.190 4.830 4.640 0.000 0.000 0.248 237 D C 1.049 177.151 176.300 -0.329 0.000 1.094 237 D CA 0.117 53.965 54.000 -0.254 0.000 0.897 237 D CB 0.052 40.706 40.800 -0.245 0.000 1.200 237 D HN 0.286 nan 8.370 nan 0.000 0.429 238 N N 0.350 118.950 118.700 -0.167 0.000 2.287 238 N HA -0.219 4.521 4.740 0.000 0.000 0.195 238 N C 0.818 176.263 175.510 -0.108 0.000 0.922 238 N CA 1.707 54.698 53.050 -0.099 0.000 0.929 238 N CB -0.231 38.237 38.487 -0.031 0.000 1.068 238 N HN 0.633 nan 8.380 nan 0.000 0.696 239 L N -0.293 120.842 121.223 -0.147 0.000 3.255 239 L HA 0.295 4.635 4.340 0.000 0.000 0.293 239 L C -0.312 176.492 176.870 -0.110 0.000 1.302 239 L CA -0.271 54.547 54.840 -0.036 0.000 0.977 239 L CB 0.799 42.858 42.059 0.000 0.000 1.390 239 L HN 0.104 nan 8.230 nan 0.000 0.588 240 T N -3.766 110.519 114.554 -0.449 0.000 3.097 240 T HA 0.669 5.019 4.350 0.000 0.000 0.332 240 T C -1.145 173.096 174.700 -0.764 0.000 1.269 240 T CA -0.504 61.367 62.100 -0.381 0.000 1.076 240 T CB 1.919 70.586 68.868 -0.335 0.000 1.209 240 T HN -0.018 nan 8.240 nan 0.000 0.474 241 Y N 0.237 120.437 120.300 -0.166 0.000 2.625 241 Y HA 0.728 5.278 4.550 -0.000 0.000 0.338 241 Y C -0.777 175.036 175.900 -0.145 0.000 1.123 241 Y CA -1.320 56.669 58.100 -0.186 0.000 1.046 241 Y CB 1.949 40.365 38.460 -0.074 0.000 1.299 241 Y HN 0.678 nan 8.280 nan 0.000 0.464 242 V N 1.285 121.227 119.914 0.046 0.000 2.588 242 V HA 0.330 4.450 4.120 0.000 0.000 0.304 242 V C -0.615 175.575 176.094 0.160 0.000 1.042 242 V CA -1.192 61.151 62.300 0.070 0.000 0.877 242 V CB 1.781 33.624 31.823 0.034 0.000 0.996 242 V HN 0.698 nan 8.190 nan 0.000 0.425 243 Q N 3.201 123.086 119.800 0.142 0.000 2.311 243 Q HA 0.336 4.676 4.340 0.000 0.000 0.272 243 Q C -0.759 175.369 176.000 0.212 0.000 1.012 243 Q CA 0.020 55.927 55.803 0.174 0.000 0.891 243 Q CB 0.901 29.725 28.738 0.144 0.000 1.201 243 Q HN 0.539 nan 8.270 nan 0.000 0.391 244 L N 2.406 123.790 121.223 0.268 0.000 2.331 244 L HA 0.181 4.521 4.340 0.000 0.000 0.278 244 L C 0.843 177.920 176.870 0.344 0.000 1.106 244 L CA 0.024 55.059 54.840 0.325 0.000 0.824 244 L CB 0.925 43.181 42.059 0.328 0.000 1.142 244 L HN 0.754 nan 8.230 nan 0.000 0.443 245 E N 3.103 123.612 120.200 0.514 0.000 2.947 245 E HA 0.360 4.710 4.350 0.000 0.000 0.229 245 E C 0.652 177.244 176.600 -0.014 0.000 1.158 245 E CA 0.416 56.931 56.400 0.192 0.000 1.441 245 E CB 0.928 30.687 29.700 0.099 0.000 1.414 245 E HN 0.815 nan 8.360 nan 0.000 0.432 246 S N -0.182 115.554 115.700 0.059 0.000 4.155 246 S HA -0.373 4.097 4.470 0.000 0.000 0.542 246 S C 1.789 176.329 174.600 -0.100 0.000 1.863 246 S CA 3.575 61.749 58.200 -0.043 0.000 4.239 246 S CB -1.627 61.515 63.200 -0.097 0.000 0.331 246 S HN 2.262 nan 8.310 nan 0.000 0.461 247 R N 0.509 120.873 120.500 -0.226 0.000 4.314 247 R HA 0.279 4.619 4.340 0.000 0.000 0.237 247 R C -0.219 175.786 176.300 -0.492 0.000 0.670 247 R CA 1.593 57.517 56.100 -0.293 0.000 0.943 247 R CB -2.030 28.084 30.300 -0.310 0.000 0.942 247 R HN 0.534 nan 8.270 nan 0.000 0.334 248 F N 1.434 121.286 119.950 -0.163 0.000 3.094 248 F HA 0.195 4.722 4.527 0.000 0.000 0.385 248 F C 0.802 176.540 175.800 -0.103 0.000 1.231 248 F CA -0.577 57.287 58.000 -0.226 0.000 1.207 248 F CB 1.519 40.416 39.000 -0.172 0.000 1.703 248 F HN 0.552 nan 8.300 nan 0.000 0.610 249 T N 0.793 115.410 114.554 0.105 0.000 2.939 249 T HA 0.026 4.376 4.350 0.000 0.000 0.312 249 T C -1.778 172.956 174.700 0.056 0.000 1.064 249 T CA -0.817 61.326 62.100 0.071 0.000 1.136 249 T CB 0.962 69.880 68.868 0.084 0.000 1.035 249 T HN 0.208 nan 8.240 nan 0.000 0.538 250 P HA -0.095 nan 4.420 nan 0.000 0.218 250 P C 1.690 178.876 177.300 -0.190 0.000 1.148 250 P CA 0.994 63.895 63.100 -0.331 0.000 0.822 250 P CB 0.010 31.120 31.700 -0.983 0.000 0.784 251 Q N -1.589 118.151 119.800 -0.099 0.000 2.096 251 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 251 Q C 1.958 178.020 176.000 0.104 0.000 0.993 251 Q CA 1.688 57.527 55.803 0.060 0.000 0.862 251 Q CB -1.194 27.603 28.738 0.097 0.000 0.915 251 Q HN 0.278 nan 8.270 nan 0.000 0.416 252 F N -0.087 119.870 119.950 0.012 0.000 2.146 252 F HA -0.113 4.414 4.527 0.000 0.000 0.298 252 F C 1.538 177.341 175.800 0.006 0.000 1.096 252 F CA 0.946 58.983 58.000 0.061 0.000 1.275 252 F CB 0.097 39.200 39.000 0.172 0.000 1.008 252 F HN -0.001 nan 8.300 nan 0.000 0.480 253 L N -0.084 121.279 121.223 0.234 0.000 2.201 253 L HA -0.202 4.138 4.340 0.000 0.000 0.212 253 L C 2.166 179.019 176.870 -0.028 0.000 1.105 253 L CA 0.845 55.673 54.840 -0.022 0.000 0.775 253 L CB -0.547 41.253 42.059 -0.431 0.000 0.913 253 L HN 0.247 nan 8.230 nan 0.000 0.440 254 L N -1.095 120.119 121.223 -0.015 0.000 2.313 254 L HA -0.112 4.228 4.340 0.000 0.000 0.214 254 L C 2.469 179.366 176.870 0.046 0.000 1.119 254 L CA 0.658 55.525 54.840 0.045 0.000 0.809 254 L CB -0.209 41.893 42.059 0.072 0.000 0.933 254 L HN 0.332 nan 8.230 nan 0.000 0.449 255 Q N -0.252 119.537 119.800 -0.018 0.000 2.163 255 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 255 Q C 2.357 178.311 176.000 -0.077 0.000 0.954 255 Q CA 0.917 56.674 55.803 -0.078 0.000 0.851 255 Q CB 0.127 28.750 28.738 -0.193 0.000 0.928 255 Q HN 0.503 nan 8.270 nan 0.000 0.459 256 L N 0.792 121.968 121.223 -0.079 0.000 2.083 256 L HA -0.217 4.123 4.340 0.000 0.000 0.209 256 L C 2.180 179.102 176.870 0.087 0.000 1.083 256 L CA 1.089 55.929 54.840 0.000 0.000 0.752 256 L CB -0.519 41.597 42.059 0.096 0.000 0.899 256 L HN 0.315 nan 8.230 nan 0.000 0.433 257 N N 0.568 119.379 118.700 0.184 0.000 2.018 257 N HA -0.263 4.477 4.740 0.000 0.000 0.196 257 N C 1.738 177.388 175.510 0.232 0.000 1.043 257 N CA 1.865 55.062 53.050 0.244 0.000 0.856 257 N CB -0.013 38.635 38.487 0.268 0.000 1.042 257 N HN 0.272 nan 8.380 nan 0.000 0.423 258 E N -1.558 118.721 120.200 0.130 0.000 2.204 258 E HA -0.112 4.238 4.350 0.000 0.000 0.194 258 E C 1.556 178.207 176.600 0.085 0.000 0.989 258 E CA 1.461 57.919 56.400 0.096 0.000 0.824 258 E CB -0.042 29.680 29.700 0.037 0.000 0.756 258 E HN 0.682 nan 8.360 nan 0.000 0.477 259 T N -1.935 112.647 114.554 0.048 0.000 3.051 259 T HA 0.109 4.459 4.350 0.000 0.000 0.255 259 T C 1.866 176.570 174.700 0.008 0.000 1.085 259 T CA -0.061 62.050 62.100 0.017 0.000 1.109 259 T CB -0.070 68.786 68.868 -0.020 0.000 0.921 259 T HN -0.000 nan 8.240 nan 0.000 0.488 260 I N -0.213 120.354 120.570 -0.006 0.000 2.233 260 I HA -0.036 4.134 4.170 0.000 0.000 0.243 260 I C 2.272 178.307 176.117 -0.136 0.000 1.093 260 I CA 1.366 62.599 61.300 -0.111 0.000 1.380 260 I CB -0.316 37.544 38.000 -0.232 0.000 1.067 260 I HN 0.143 nan 8.210 nan 0.000 0.413 261 Y N 1.048 121.321 120.300 -0.045 0.000 2.109 261 Y HA -0.265 4.285 4.550 -0.000 0.000 0.285 261 Y C 3.088 178.970 175.900 -0.030 0.000 1.131 261 Y CA 1.991 60.067 58.100 -0.040 0.000 1.121 261 Y CB -1.142 37.296 38.460 -0.036 0.000 0.987 261 Y HN 0.240 nan 8.280 nan 0.000 0.495 262 T N -3.566 111.080 114.554 0.152 0.000 2.869 262 T HA -0.215 4.135 4.350 0.000 0.000 0.270 262 T C 1.872 176.594 174.700 0.038 0.000 1.082 262 T CA 1.510 63.654 62.100 0.074 0.000 1.123 262 T CB -0.472 68.425 68.868 0.049 0.000 0.856 262 T HN 0.263 nan 8.240 nan 0.000 0.499 263 S N -0.498 115.215 115.700 0.021 0.000 2.514 263 S HA 0.563 5.033 4.470 0.000 0.000 0.223 263 S C 1.205 175.796 174.600 -0.015 0.000 1.046 263 S CA 0.805 59.005 58.200 -0.000 0.000 0.914 263 S CB -0.102 63.093 63.200 -0.008 0.000 0.807 263 S HN 1.099 nan 8.310 nan 0.000 0.497 264 G N 0.451 109.231 108.800 -0.033 0.000 2.214 264 G HA2 0.220 4.180 3.960 0.000 0.000 0.200 264 G HA3 0.220 4.180 3.960 0.000 0.000 0.200 264 G C 0.749 175.585 174.900 -0.108 0.000 1.126 264 G CA 0.962 46.029 45.100 -0.055 0.000 1.284 264 G HN 1.191 nan 8.290 nan 0.000 0.493 265 K N -2.459 117.887 120.400 -0.091 0.000 3.564 265 K HA 0.055 4.375 4.320 0.000 0.000 0.278 265 K C 2.014 178.528 176.600 -0.145 0.000 1.048 265 K CA 3.351 59.572 56.287 -0.109 0.000 1.109 265 K CB -2.547 29.881 32.500 -0.121 0.000 1.405 265 K HN 2.675 nan 8.250 nan 0.000 0.452 266 R N 0.730 121.119 120.500 -0.184 0.000 2.543 266 R HA 0.778 5.118 4.340 0.000 0.000 0.277 266 R C 1.369 177.598 176.300 -0.118 0.000 1.074 266 R CA 1.025 57.004 56.100 -0.201 0.000 1.076 266 R CB -0.771 29.380 30.300 -0.248 0.000 0.993 266 R HN 2.101 nan 8.270 nan 0.000 0.459 272 K N -2.872 117.558 120.400 0.050 0.000 3.405 272 K HA 0.504 4.824 4.320 0.000 0.000 0.873 272 K C -0.417 176.229 176.600 0.076 0.000 1.057 272 K CA 0.990 57.300 56.287 0.040 0.000 1.232 272 K CB -2.395 30.110 32.500 0.008 0.000 2.752 272 K HN 2.467 nan 8.250 nan 0.000 0.269 273 L N 0.569 121.832 121.223 0.068 0.000 2.388 273 L HA 0.964 5.304 4.340 0.000 0.000 0.267 273 L C 1.085 177.985 176.870 0.050 0.000 0.995 273 L CA -0.310 54.583 54.840 0.088 0.000 0.864 273 L CB 0.479 42.590 42.059 0.086 0.000 1.216 273 L HN 2.062 nan 8.230 nan 0.000 0.430 274 I N -0.041 120.547 120.570 0.029 0.000 2.945 274 I HA 0.806 4.976 4.170 0.000 0.000 0.292 274 I C 0.506 176.654 176.117 0.051 0.000 1.093 274 I CA -0.032 61.283 61.300 0.025 0.000 1.336 274 I CB 0.622 38.621 38.000 -0.001 0.000 1.435 274 I HN 2.114 nan 8.210 nan 0.000 0.593 275 W N 2.784 124.122 121.300 0.062 0.000 2.728 275 W HA 0.769 5.429 4.660 0.000 0.000 0.324 275 W C -0.129 176.457 176.519 0.111 0.000 1.012 275 W CA -1.033 56.367 57.345 0.093 0.000 1.279 275 W CB -0.267 29.246 29.460 0.089 0.000 1.289 275 W HN 1.426 nan 8.180 nan 0.000 0.418 276 K N 1.811 122.300 120.400 0.148 0.000 2.285 276 K HA 0.821 5.141 4.320 0.000 0.000 0.286 276 K C -0.038 176.699 176.600 0.228 0.000 1.072 276 K CA 0.343 56.740 56.287 0.184 0.000 0.913 276 K CB 0.507 33.142 32.500 0.225 0.000 1.067 276 K HN 2.316 nan 8.250 nan 0.000 0.479 305 E N -1.100 119.137 120.200 0.063 0.000 3.538 305 E HA 0.783 5.133 4.350 0.000 0.000 0.363 305 E C -0.582 176.045 176.600 0.045 0.000 1.052 305 E CA 0.133 56.572 56.400 0.065 0.000 0.848 305 E CB -0.439 29.294 29.700 0.055 0.000 1.255 305 E HN 2.175 nan 8.360 nan 0.000 0.483 306 L N -0.302 120.950 121.223 0.048 0.000 2.391 306 L HA 1.107 5.447 4.340 0.000 0.000 0.266 306 L C 1.142 178.030 176.870 0.029 0.000 1.035 306 L CA 0.027 54.889 54.840 0.036 0.000 0.877 306 L CB 0.541 42.624 42.059 0.040 0.000 1.504 306 L HN 1.909 nan 8.230 nan 0.000 0.503 307 S N -2.204 113.511 115.700 0.024 0.000 2.786 307 S HA 1.149 5.619 4.470 0.000 0.000 0.307 307 S C -0.240 174.375 174.600 0.025 0.000 1.121 307 S CA -0.333 57.879 58.200 0.020 0.000 0.975 307 S CB 1.068 64.276 63.200 0.012 0.000 1.220 307 S HN 2.648 nan 8.310 nan 0.000 0.550 308 F N 0.000 119.963 119.950 0.022 0.000 2.286 308 F HA 0.000 4.527 4.527 0.000 0.000 0.279 308 F CA 0.000 58.013 58.000 0.022 0.000 1.383 308 F CB 0.000 39.018 39.000 0.030 0.000 1.145 308 F HN 0.000 nan 8.300 nan 0.000 0.574