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_I 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 XXXXXXXXRK IRSEELSFTV 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 56.107 56.100 0.012 0.000 0.921 31 R CB 0.000 30.308 30.300 0.013 0.000 0.687 32 S N -0.083 115.619 115.700 0.004 0.000 2.532 32 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 32 S C 0.134 174.727 174.600 -0.012 0.000 1.083 32 S CA -0.612 57.582 58.200 -0.009 0.000 1.025 32 S CB 1.206 64.396 63.200 -0.017 0.000 1.056 32 S HN 0.763 nan 8.310 nan 0.000 0.494 33 I N 3.631 124.176 120.570 -0.043 0.000 2.742 33 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 33 I C -1.640 174.459 176.117 -0.031 0.000 1.186 33 I CA -0.937 60.330 61.300 -0.056 0.000 1.417 33 I CB 0.019 37.888 38.000 -0.218 0.000 1.377 33 I HN 0.524 nan 8.210 nan 0.000 0.556 34 P HA 0.210 nan 4.420 nan 0.000 0.285 34 P C -1.021 176.333 177.300 0.090 0.000 1.259 34 P CA -0.559 62.573 63.100 0.054 0.000 0.794 34 P CB 1.840 33.581 31.700 0.069 0.000 0.940 35 L N 3.571 124.833 121.223 0.065 0.000 2.277 35 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 35 L C 0.528 177.442 176.870 0.074 0.000 1.028 35 L CA -0.241 54.649 54.840 0.083 0.000 0.835 35 L CB 0.790 42.875 42.059 0.043 0.000 1.215 35 L HN 0.524 nan 8.230 nan 0.000 0.425 36 G N 5.091 113.943 108.800 0.087 0.000 2.356 36 G HA2 0.447 4.407 3.960 -0.000 0.000 0.273 36 G HA3 0.447 4.407 3.960 -0.000 0.000 0.273 36 G C -0.459 174.465 174.900 0.039 0.000 1.213 36 G CA -0.287 44.849 45.100 0.060 0.000 0.955 36 G HN 0.453 nan 8.290 nan 0.000 0.454 37 V N 4.157 124.089 119.914 0.031 0.000 2.617 37 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 37 V C 0.538 176.616 176.094 -0.026 0.000 1.048 37 V CA -0.617 61.675 62.300 -0.013 0.000 0.964 37 V CB 1.400 33.232 31.823 0.015 0.000 1.004 37 V HN 0.753 nan 8.190 nan 0.000 0.466 38 I N 0.737 121.228 120.570 -0.131 0.000 2.571 38 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 38 I C -1.325 174.659 176.117 -0.222 0.000 1.115 38 I CA -0.642 60.607 61.300 -0.084 0.000 1.045 38 I CB 2.013 40.000 38.000 -0.023 0.000 1.238 38 I HN 0.603 nan 8.210 nan 0.000 0.424 39 H N 5.472 124.552 119.070 0.015 0.000 2.492 39 H HA 0.574 5.130 4.556 -0.000 0.000 0.345 39 H C 0.420 175.755 175.328 0.012 0.000 1.136 39 H CA -0.256 55.800 56.048 0.013 0.000 1.202 39 H CB 1.052 30.821 29.762 0.012 0.000 1.524 39 H HN 0.759 nan 8.280 nan 0.000 0.506 40 N N 1.297 120.067 118.700 0.118 0.000 3.070 40 N HA -0.328 4.412 4.740 -0.000 0.000 0.180 40 N C 0.569 176.110 175.510 0.052 0.000 0.295 40 N CA 2.242 55.335 53.050 0.071 0.000 1.944 40 N CB -1.145 37.382 38.487 0.067 0.000 1.313 40 N HN 0.527 nan 8.380 nan 0.000 0.398 41 S N -0.718 115.016 115.700 0.056 0.000 2.661 41 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 41 S C -0.026 174.605 174.600 0.051 0.000 1.075 41 S CA -0.115 58.111 58.200 0.043 0.000 1.251 41 S CB 1.458 64.677 63.200 0.031 0.000 1.167 41 S HN 0.297 nan 8.310 nan 0.000 0.648 42 V N 3.299 123.254 119.914 0.070 0.000 2.540 42 V HA 0.124 4.244 4.120 -0.000 0.000 0.297 42 V C -0.011 176.138 176.094 0.092 0.000 1.024 42 V CA 0.432 62.777 62.300 0.075 0.000 1.105 42 V CB 0.547 32.418 31.823 0.080 0.000 0.938 42 V HN 0.410 nan 8.190 nan 0.000 0.482 43 L N 5.860 127.123 121.223 0.066 0.000 2.277 43 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 43 L C -0.171 176.739 176.870 0.066 0.000 1.028 43 L CA -0.361 54.516 54.840 0.062 0.000 0.835 43 L CB 0.973 43.057 42.059 0.041 0.000 1.215 43 L HN 0.647 nan 8.230 nan 0.000 0.425 44 Q N 3.412 123.264 119.800 0.087 0.000 2.235 44 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 44 Q C -0.934 175.105 176.000 0.064 0.000 0.951 44 Q CA -0.612 55.237 55.803 0.077 0.000 0.890 44 Q CB 2.917 31.718 28.738 0.105 0.000 1.279 44 Q HN 0.384 nan 8.270 nan 0.000 0.444 45 V N 1.530 121.475 119.914 0.052 0.000 2.347 45 V HA 0.458 4.578 4.120 -0.000 0.000 0.280 45 V C 0.306 176.427 176.094 0.044 0.000 1.021 45 V CA -0.014 62.315 62.300 0.048 0.000 0.847 45 V CB 1.294 33.143 31.823 0.043 0.000 0.990 45 V HN 0.818 nan 8.190 nan 0.000 0.444 46 S N 2.721 118.447 115.700 0.045 0.000 4.199 46 S HA 0.587 5.057 4.470 -0.000 0.000 0.257 46 S C -0.282 174.336 174.600 0.029 0.000 1.079 46 S CA 0.547 58.769 58.200 0.037 0.000 1.498 46 S CB 1.690 64.915 63.200 0.042 0.000 1.260 46 S HN 0.895 nan 8.310 nan 0.000 0.749 47 D N -1.645 118.768 120.400 0.023 0.000 2.206 47 D HA 0.338 4.978 4.640 -0.000 0.000 0.074 47 D C 0.228 176.533 176.300 0.008 0.000 1.416 47 D CA 0.828 54.834 54.000 0.010 0.000 1.233 47 D CB -0.096 40.707 40.800 0.005 0.000 2.663 47 D HN 0.338 nan 8.370 nan 0.000 0.197 48 V N 0.284 120.201 119.914 0.006 0.000 3.113 48 V HA 0.221 4.341 4.120 -0.000 0.000 0.252 48 V C 1.265 177.364 176.094 0.008 0.000 1.681 48 V CA 0.901 63.206 62.300 0.008 0.000 1.042 48 V CB 0.377 32.201 31.823 0.002 0.000 0.922 48 V HN 0.484 nan 8.190 nan 0.000 0.407 49 D N 0.948 121.351 120.400 0.005 0.000 2.417 49 D HA 0.165 4.805 4.640 -0.000 0.000 0.240 49 D C 1.301 177.607 176.300 0.010 0.000 1.062 49 D CA 1.803 55.806 54.000 0.006 0.000 0.959 49 D CB -0.408 40.394 40.800 0.003 0.000 0.877 49 D HN 0.673 nan 8.370 nan 0.000 0.528 50 K N -2.118 118.291 120.400 0.014 0.000 2.608 50 K HA 0.667 4.987 4.320 -0.000 0.000 0.214 50 K C 1.223 177.838 176.600 0.025 0.000 1.469 50 K CA 0.496 56.794 56.287 0.018 0.000 1.012 50 K CB -0.843 31.669 32.500 0.019 0.000 1.211 50 K HN 1.327 nan 8.250 nan 0.000 0.627 51 L N 1.524 122.763 121.223 0.027 0.000 2.601 51 L HA 0.719 5.059 4.340 -0.000 0.000 0.277 51 L C 1.035 177.924 176.870 0.032 0.000 1.219 51 L CA 0.160 55.022 54.840 0.037 0.000 0.915 51 L CB -1.192 40.886 42.059 0.032 0.000 1.160 51 L HN 0.883 nan 8.230 nan 0.000 0.494 52 V N 1.656 121.593 119.914 0.039 0.000 2.863 52 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 52 V C 1.302 177.413 176.094 0.029 0.000 1.061 52 V CA -0.417 61.900 62.300 0.027 0.000 1.024 52 V CB 0.778 32.613 31.823 0.020 0.000 1.049 52 V HN 2.098 nan 8.190 nan 0.000 0.471 53 C N 3.766 123.078 119.300 0.020 0.000 2.583 53 C HA 0.659 5.119 4.460 -0.000 0.000 0.399 53 C C 1.427 176.431 174.990 0.024 0.000 1.437 53 C CA 1.532 60.562 59.018 0.019 0.000 1.423 53 C CB -1.951 25.797 27.740 0.013 0.000 2.366 53 C HN 2.524 nan 8.230 nan 0.000 0.624 54 R N 0.690 121.209 120.500 0.032 0.000 3.099 54 R HA 0.143 4.483 4.340 -0.000 0.000 0.497 54 R C 0.097 176.439 176.300 0.069 0.000 0.798 54 R CA 1.888 58.011 56.100 0.040 0.000 1.216 54 R CB -2.430 27.888 30.300 0.029 0.000 1.977 54 R HN 2.526 nan 8.270 nan 0.000 0.448 55 D N 0.697 121.150 120.400 0.088 0.000 2.339 55 D HA 0.658 5.298 4.640 -0.000 0.000 0.256 55 D C 0.827 177.168 176.300 0.069 0.000 1.214 55 D CA 0.659 54.743 54.000 0.139 0.000 0.877 55 D CB 0.877 41.770 40.800 0.153 0.000 1.111 55 D HN 1.547 nan 8.370 nan 0.000 0.478 56 K N 2.634 123.064 120.400 0.051 0.000 2.994 56 K HA 0.458 4.778 4.320 -0.000 0.000 0.231 56 K C 0.603 177.209 176.600 0.010 0.000 1.174 56 K CA -0.527 55.778 56.287 0.030 0.000 1.221 56 K CB -0.490 32.031 32.500 0.035 0.000 1.166 56 K HN 0.694 nan 8.250 nan 0.000 0.453 57 L N 2.081 123.307 121.223 0.006 0.000 2.660 57 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 57 L C 0.953 177.826 176.870 0.004 0.000 1.194 57 L CA 0.813 55.654 54.840 0.001 0.000 0.945 57 L CB 0.699 42.759 42.059 0.002 0.000 1.212 57 L HN 0.627 nan 8.230 nan 0.000 0.490 58 S N 0.098 115.800 115.700 0.002 0.000 2.653 58 S HA 0.228 4.698 4.470 -0.000 0.000 0.259 58 S C 0.369 174.970 174.600 0.002 0.000 1.076 58 S CA -0.420 57.782 58.200 0.004 0.000 1.051 58 S CB 0.746 63.950 63.200 0.005 0.000 0.994 58 S HN 0.476 nan 8.310 nan 0.000 0.552 59 S N 0.897 116.598 115.700 0.001 0.000 2.536 59 S HA 0.509 4.979 4.470 -0.000 0.000 0.287 59 S C 0.421 175.022 174.600 0.002 0.000 1.101 59 S CA -0.471 57.730 58.200 0.001 0.000 0.950 59 S CB 1.808 65.009 63.200 0.001 0.000 1.056 59 S HN 0.223 nan 8.310 nan 0.000 0.481 60 T N 1.973 116.528 114.554 0.002 0.000 2.977 60 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 60 T C 1.173 175.877 174.700 0.006 0.000 1.105 60 T CA 1.376 63.479 62.100 0.004 0.000 1.116 60 T CB -0.396 68.474 68.868 0.003 0.000 0.878 60 T HN 0.397 nan 8.240 nan 0.000 0.509 61 N N 1.165 119.868 118.700 0.004 0.000 2.521 61 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 61 N C 1.590 177.103 175.510 0.005 0.000 1.146 61 N CA 0.383 53.436 53.050 0.004 0.000 0.893 61 N CB -0.020 38.469 38.487 0.002 0.000 0.975 61 N HN 0.622 nan 8.380 nan 0.000 0.451 62 Q N -0.401 119.401 119.800 0.004 0.000 2.398 62 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 62 Q C -0.057 175.948 176.000 0.009 0.000 0.932 62 Q CA 0.257 56.060 55.803 0.001 0.000 0.916 62 Q CB 0.499 29.232 28.738 -0.008 0.000 1.024 62 Q HN 0.309 nan 8.270 nan 0.000 0.504 63 L N 2.074 123.308 121.223 0.019 0.000 2.313 63 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 63 L C -0.020 176.879 176.870 0.048 0.000 1.092 63 L CA -0.026 54.837 54.840 0.039 0.000 0.831 63 L CB 0.484 42.567 42.059 0.041 0.000 1.159 63 L HN 0.014 nan 8.230 nan 0.000 0.442 64 R N 1.851 122.388 120.500 0.061 0.000 2.604 64 R HA 0.414 4.754 4.340 -0.000 0.000 0.281 64 R C -0.878 175.461 176.300 0.065 0.000 1.020 64 R CA -0.591 55.541 56.100 0.054 0.000 0.899 64 R CB 2.628 32.946 30.300 0.030 0.000 1.205 64 R HN 0.743 nan 8.270 nan 0.000 0.450 65 S N 0.546 116.280 115.700 0.057 0.000 2.617 65 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 65 S C -0.214 174.365 174.600 -0.035 0.000 1.189 65 S CA -0.677 57.503 58.200 -0.034 0.000 1.036 65 S CB 2.008 65.209 63.200 0.001 0.000 1.014 65 S HN 0.247 nan 8.310 nan 0.000 0.522 66 V N 1.066 120.893 119.914 -0.145 0.000 2.711 66 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 66 V C 0.218 176.187 176.094 -0.208 0.000 1.097 66 V CA -0.491 61.759 62.300 -0.082 0.000 0.906 66 V CB 2.020 33.800 31.823 -0.072 0.000 1.015 66 V HN 1.204 nan 8.190 nan 0.000 0.427 67 G N 5.352 114.004 108.800 -0.246 0.000 2.468 67 G HA2 0.665 4.625 3.960 -0.000 0.000 0.320 67 G HA3 0.665 4.625 3.960 -0.000 0.000 0.320 67 G C -0.842 173.928 174.900 -0.216 0.000 1.137 67 G CA -0.366 44.428 45.100 -0.510 0.000 0.984 67 G HN 0.558 nan 8.290 nan 0.000 0.462 68 L N 2.410 123.543 121.223 -0.150 0.000 2.322 68 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 68 L C -0.333 176.504 176.870 -0.054 0.000 1.036 68 L CA -1.320 53.487 54.840 -0.055 0.000 0.807 68 L CB 1.535 43.571 42.059 -0.039 0.000 1.226 68 L HN 0.390 nan 8.230 nan 0.000 0.433 69 N N 2.803 121.493 118.700 -0.015 0.000 2.518 69 N HA 0.250 4.990 4.740 -0.000 0.000 0.283 69 N C 0.999 176.499 175.510 -0.018 0.000 1.119 69 N CA -0.514 52.517 53.050 -0.031 0.000 0.983 69 N CB 1.920 40.385 38.487 -0.036 0.000 1.139 69 N HN 0.576 nan 8.380 nan 0.000 0.465 70 L N 0.665 121.877 121.223 -0.019 0.000 2.013 70 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 70 L C 2.235 179.110 176.870 0.009 0.000 1.073 70 L CA 1.432 56.268 54.840 -0.008 0.000 0.753 70 L CB -0.443 41.618 42.059 0.003 0.000 0.890 70 L HN 0.708 nan 8.230 nan 0.000 0.432 71 E N 0.361 120.574 120.200 0.021 0.000 2.446 71 E HA -0.330 4.020 4.350 -0.000 0.000 0.248 71 E C 1.598 178.210 176.600 0.020 0.000 1.081 71 E CA 1.914 58.328 56.400 0.024 0.000 1.143 71 E CB -0.418 29.294 29.700 0.020 0.000 1.012 71 E HN 0.537 nan 8.360 nan 0.000 0.487 72 G N -1.094 107.717 108.800 0.019 0.000 3.327 72 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.240 72 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.240 72 G C 0.612 175.519 174.900 0.012 0.000 1.222 72 G CA -0.081 45.032 45.100 0.021 0.000 0.871 72 G HN 0.158 nan 8.290 nan 0.000 0.525 73 N N -0.147 118.557 118.700 0.006 0.000 2.184 73 N HA 0.181 4.921 4.740 -0.000 0.000 0.206 73 N C 1.671 177.181 175.510 -0.000 0.000 1.151 73 N CA 0.891 53.942 53.050 0.001 0.000 0.878 73 N CB 1.324 39.809 38.487 -0.004 0.000 1.014 73 N HN 0.390 nan 8.380 nan 0.000 0.512 74 G N 0.016 108.817 108.800 0.002 0.000 2.659 74 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.202 74 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.202 74 G C -0.104 174.792 174.900 -0.005 0.000 1.186 74 G CA -0.079 45.019 45.100 -0.002 0.000 0.783 74 G HN 0.111 nan 8.290 nan 0.000 0.521 75 V N 3.060 122.971 119.914 -0.006 0.000 2.963 75 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 75 V C 1.564 177.650 176.094 -0.013 0.000 1.426 75 V CA 0.962 63.256 62.300 -0.010 0.000 1.447 75 V CB -0.207 31.617 31.823 0.002 0.000 0.849 75 V HN 1.732 nan 8.190 nan 0.000 0.500 76 A N 4.757 127.558 122.820 -0.032 0.000 2.448 76 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 76 A C 1.181 178.745 177.584 -0.032 0.000 1.080 76 A CA 0.400 52.413 52.037 -0.040 0.000 0.779 76 A CB 0.139 19.099 19.000 -0.066 0.000 1.026 76 A HN 1.255 nan 8.150 nan 0.000 0.499 77 T N -1.788 112.752 114.554 -0.023 0.000 3.004 77 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 77 T C -0.223 174.467 174.700 -0.018 0.000 0.986 77 T CA -0.017 62.089 62.100 0.011 0.000 0.902 77 T CB -0.233 68.638 68.868 0.005 0.000 1.118 77 T HN 0.563 nan 8.240 nan 0.000 0.522 78 D N 2.584 122.956 120.400 -0.046 0.000 2.581 78 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 78 D C 1.621 177.841 176.300 -0.133 0.000 1.145 78 D CA 0.014 53.983 54.000 -0.052 0.000 0.866 78 D CB 1.230 41.989 40.800 -0.069 0.000 1.151 78 D HN -0.050 nan 8.370 nan 0.000 0.500 79 V N 5.259 125.099 119.914 -0.122 0.000 2.313 79 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 79 V C -0.679 175.092 176.094 -0.539 0.000 1.070 79 V CA 1.808 63.937 62.300 -0.285 0.000 1.057 79 V CB -1.250 30.308 31.823 -0.442 0.000 0.653 79 V HN 0.548 nan 8.190 nan 0.000 0.450 80 P HA -0.175 nan 4.420 nan 0.000 0.213 80 P C 2.149 179.223 177.300 -0.378 0.000 1.176 80 P CA 2.594 65.365 63.100 -0.547 0.000 0.919 80 P CB -0.260 31.275 31.700 -0.274 0.000 0.791 81 S N -0.975 114.548 115.700 -0.294 0.000 2.395 81 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 81 S C 2.113 176.479 174.600 -0.390 0.000 1.027 81 S CA 0.837 58.875 58.200 -0.271 0.000 0.965 81 S CB -1.432 61.657 63.200 -0.184 0.000 0.812 81 S HN 0.118 nan 8.310 nan 0.000 0.482 82 A N 2.296 124.846 122.820 -0.450 0.000 1.859 82 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 82 A C 2.437 179.269 177.584 -1.253 0.000 1.198 82 A CA 2.381 54.005 52.037 -0.688 0.000 0.629 82 A CB -1.888 16.712 19.000 -0.667 0.000 0.830 82 A HN 0.517 nan 8.150 nan 0.000 0.446 83 T N -0.466 113.388 114.554 -1.167 0.000 2.699 83 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 83 T C 1.839 176.022 174.700 -0.861 0.000 1.036 83 T CA 1.853 63.237 62.100 -1.194 0.000 1.147 83 T CB -0.256 68.322 68.868 -0.483 0.000 0.862 83 T HN 0.603 nan 8.240 nan 0.000 0.446 84 K N 0.599 120.655 120.400 -0.573 0.000 2.585 84 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 84 K C 2.216 178.596 176.600 -0.365 0.000 1.037 84 K CA 0.735 56.803 56.287 -0.365 0.000 0.964 84 K CB 0.022 32.370 32.500 -0.254 0.000 0.787 84 K HN 0.172 nan 8.250 nan 0.000 0.488 85 R N -0.617 119.525 120.500 -0.597 0.000 2.206 85 R HA 0.058 4.398 4.340 -0.000 0.000 0.198 85 R C -0.307 175.758 176.300 -0.392 0.000 0.986 85 R CA -0.046 55.743 56.100 -0.518 0.000 1.029 85 R CB 0.385 30.302 30.300 -0.638 0.000 0.966 85 R HN 0.090 nan 8.270 nan 0.000 0.487 86 W N 0.701 121.882 121.300 -0.197 0.000 2.417 86 W HA 0.594 5.254 4.660 0.000 0.000 0.317 86 W C 0.193 176.724 176.519 0.021 0.000 1.121 86 W CA -1.323 55.979 57.345 -0.072 0.000 1.208 86 W CB 0.533 30.029 29.460 0.061 0.000 1.253 86 W HN 0.032 nan 8.180 nan 0.000 0.533 87 G N 1.090 110.057 108.800 0.278 0.000 2.685 87 G HA2 0.770 4.730 3.960 -0.000 0.000 0.298 87 G HA3 0.770 4.730 3.960 -0.000 0.000 0.298 87 G C -2.168 172.894 174.900 0.270 0.000 1.277 87 G CA -0.770 44.493 45.100 0.273 0.000 0.986 87 G HN 0.203 nan 8.290 nan 0.000 0.487 88 F N -0.007 120.057 119.950 0.190 0.000 2.450 88 F HA 0.780 5.307 4.527 -0.000 0.000 0.332 88 F C 0.658 176.586 175.800 0.213 0.000 1.093 88 F CA -0.584 57.533 58.000 0.195 0.000 1.003 88 F CB 2.205 41.283 39.000 0.131 0.000 1.151 88 F HN 0.253 nan 8.300 nan 0.000 0.474 89 R N 0.990 121.745 120.500 0.424 0.000 2.664 89 R HA 0.489 4.829 4.340 -0.000 0.000 0.266 89 R C -1.852 174.662 176.300 0.357 0.000 1.046 89 R CA -0.495 55.799 56.100 0.324 0.000 0.885 89 R CB 2.171 32.586 30.300 0.191 0.000 1.254 89 R HN 0.772 nan 8.270 nan 0.000 0.465 90 S N -0.310 115.514 115.700 0.207 0.000 2.566 90 S HA 0.721 5.191 4.470 -0.000 0.000 0.298 90 S C 0.633 175.311 174.600 0.129 0.000 1.083 90 S CA 0.030 58.328 58.200 0.163 0.000 0.978 90 S CB 2.075 65.318 63.200 0.072 0.000 1.073 90 S HN 1.070 nan 8.310 nan 0.000 0.491 91 G N -0.238 108.650 108.800 0.145 0.000 2.176 91 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 91 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 91 G C -0.244 174.723 174.900 0.111 0.000 0.986 91 G CA -0.070 45.094 45.100 0.106 0.000 0.643 91 G HN 1.146 nan 8.290 nan 0.000 0.522 92 V N 3.311 123.328 119.914 0.172 0.000 2.326 92 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 92 V C -1.680 174.600 176.094 0.309 0.000 1.015 92 V CA -1.546 60.821 62.300 0.113 0.000 0.823 92 V CB 1.842 33.549 31.823 -0.193 0.000 1.009 92 V HN 0.231 nan 8.190 nan 0.000 0.436 93 P HA 0.237 nan 4.420 nan 0.000 0.271 93 P C -2.552 174.815 177.300 0.111 0.000 1.216 93 P CA -1.248 61.962 63.100 0.183 0.000 0.771 93 P CB 0.342 32.114 31.700 0.120 0.000 0.864 94 P HA 0.150 nan 4.420 nan 0.000 0.269 94 P C -0.465 176.821 177.300 -0.023 0.000 1.209 94 P CA 0.271 63.250 63.100 -0.201 0.000 0.776 94 P CB 0.976 32.284 31.700 -0.653 0.000 0.876 95 K N 0.672 121.115 120.400 0.072 0.000 2.508 95 K HA 0.630 4.950 4.320 -0.000 0.000 0.260 95 K C -1.336 175.368 176.600 0.172 0.000 0.949 95 K CA -1.064 55.292 56.287 0.116 0.000 0.834 95 K CB 2.536 35.119 32.500 0.138 0.000 1.365 95 K HN 0.138 nan 8.250 nan 0.000 0.437 96 V N 1.951 121.948 119.914 0.138 0.000 2.623 96 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 96 V C -0.432 175.717 176.094 0.093 0.000 1.054 96 V CA -0.884 61.499 62.300 0.139 0.000 0.882 96 V CB 1.911 33.795 31.823 0.101 0.000 1.002 96 V HN 0.528 nan 8.190 nan 0.000 0.424 97 V N 4.125 124.077 119.914 0.064 0.000 3.093 97 V HA 0.650 4.770 4.120 -0.000 0.000 0.320 97 V C -0.213 175.924 176.094 0.072 0.000 1.093 97 V CA -0.797 61.531 62.300 0.046 0.000 1.016 97 V CB 2.239 34.059 31.823 -0.004 0.000 1.096 97 V HN 1.010 nan 8.190 nan 0.000 0.452 98 N N 0.527 119.273 118.700 0.078 0.000 2.292 98 N HA 0.475 5.215 4.740 -0.000 0.000 0.303 98 N C -1.512 174.064 175.510 0.111 0.000 1.140 98 N CA -0.498 52.582 53.050 0.051 0.000 0.788 98 N CB 2.457 40.923 38.487 -0.035 0.000 1.361 98 N HN 0.656 nan 8.380 nan 0.000 0.489 99 Y N -1.611 118.659 120.300 -0.050 0.000 2.562 99 Y HA 0.561 5.112 4.550 0.000 0.000 0.343 99 Y C 0.654 176.521 175.900 -0.055 0.000 1.025 99 Y CA -1.061 56.993 58.100 -0.076 0.000 1.082 99 Y CB 1.266 39.652 38.460 -0.124 0.000 1.264 99 Y HN 0.543 nan 8.280 nan 0.000 0.478 100 E N 1.315 121.517 120.200 0.004 0.000 2.276 100 E HA 0.429 4.779 4.350 -0.000 0.000 0.193 100 E C -0.190 176.384 176.600 -0.042 0.000 0.983 100 E CA 0.544 56.908 56.400 -0.060 0.000 0.861 100 E CB 0.559 30.252 29.700 -0.012 0.000 0.817 100 E HN 0.707 nan 8.360 nan 0.000 0.485 101 A N 0.426 123.290 122.820 0.073 0.000 2.539 101 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 101 A C -0.313 177.405 177.584 0.224 0.000 1.073 101 A CA -0.226 51.863 52.037 0.088 0.000 0.700 101 A CB 1.892 20.924 19.000 0.054 0.000 1.296 101 A HN 0.139 nan 8.150 nan 0.000 0.405 102 G N -0.645 108.253 108.800 0.162 0.000 2.866 102 G HA2 0.613 4.573 3.960 -0.000 0.000 0.289 102 G HA3 0.613 4.573 3.960 -0.000 0.000 0.289 102 G C -1.389 173.602 174.900 0.152 0.000 1.396 102 G CA -0.342 44.875 45.100 0.194 0.000 0.848 102 G HN 0.820 nan 8.290 nan 0.000 0.515 103 E N -0.504 119.826 120.200 0.218 0.000 2.199 103 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 103 E C -0.961 175.868 176.600 0.380 0.000 0.899 103 E CA -0.883 55.677 56.400 0.268 0.000 0.772 103 E CB 1.519 31.337 29.700 0.196 0.000 1.155 103 E HN 0.398 nan 8.360 nan 0.000 0.408 104 W N 2.152 123.556 121.300 0.172 0.000 2.293 104 W HA 0.209 4.869 4.660 0.000 0.000 0.342 104 W C 0.223 176.849 176.519 0.178 0.000 1.274 104 W CA 0.282 57.745 57.345 0.195 0.000 1.290 104 W CB 0.466 29.989 29.460 0.105 0.000 1.176 104 W HN 0.476 nan 8.180 nan 0.000 0.570 105 A N 2.347 125.393 122.820 0.377 0.000 2.343 105 A HA 0.358 4.678 4.320 -0.000 0.000 0.316 105 A C 0.600 178.286 177.584 0.171 0.000 1.104 105 A CA -0.585 51.546 52.037 0.157 0.000 0.768 105 A CB 1.208 20.140 19.000 -0.114 0.000 1.213 105 A HN 0.737 nan 8.150 nan 0.000 0.456 106 E N 1.009 121.300 120.200 0.153 0.000 2.427 106 E HA -0.014 4.335 4.350 -0.000 0.000 0.196 106 E C -0.279 176.452 176.600 0.218 0.000 1.028 106 E CA 0.498 57.023 56.400 0.208 0.000 0.864 106 E CB 0.175 30.006 29.700 0.218 0.000 0.813 106 E HN 0.651 nan 8.360 nan 0.000 0.514 107 N N -0.678 118.046 118.700 0.039 0.000 2.229 107 N HA 0.290 5.030 4.740 -0.000 0.000 0.298 107 N C -1.194 174.103 175.510 -0.354 0.000 1.114 107 N CA -0.396 52.576 53.050 -0.129 0.000 0.776 107 N CB 2.202 40.529 38.487 -0.267 0.000 1.501 107 N HN -0.102 nan 8.380 nan 0.000 0.474 108 c N 1.020 119.289 118.600 -0.551 0.000 3.288 108 c HA 0.579 5.149 4.570 -0.000 0.000 0.318 108 c C -1.704 171.835 174.090 -0.920 0.000 1.356 108 c CA -0.631 55.305 56.329 -0.655 0.000 1.359 108 c CB 1.209 43.531 42.510 -0.313 0.000 1.688 108 c HN 0.747 nan 8.230 nan 0.000 0.467 109 Y N 1.229 121.171 120.300 -0.596 0.000 2.442 109 Y HA 0.510 5.060 4.550 -0.000 0.000 0.344 109 Y C 0.054 175.655 175.900 -0.499 0.000 0.976 109 Y CA -0.579 57.203 58.100 -0.531 0.000 1.040 109 Y CB 1.230 39.380 38.460 -0.517 0.000 1.228 109 Y HN 0.556 nan 8.280 nan 0.000 0.451 110 N N 3.563 122.324 118.700 0.102 0.000 2.399 110 N HA 0.433 5.173 4.740 -0.000 0.000 0.280 110 N C -1.947 173.723 175.510 0.266 0.000 1.008 110 N CA -0.335 52.836 53.050 0.201 0.000 0.894 110 N CB 1.135 39.727 38.487 0.175 0.000 1.273 110 N HN 0.712 nan 8.380 nan 0.000 0.486 111 L N 3.035 124.432 121.223 0.290 0.000 2.295 111 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 111 L C -0.054 176.877 176.870 0.103 0.000 1.018 111 L CA -0.386 54.565 54.840 0.186 0.000 0.841 111 L CB 1.314 43.468 42.059 0.160 0.000 1.218 111 L HN 0.379 nan 8.230 nan 0.000 0.424 112 E N 6.015 126.260 120.200 0.075 0.000 3.406 112 E HA 0.311 4.661 4.350 -0.000 0.000 0.210 112 E C -0.622 175.986 176.600 0.012 0.000 1.167 112 E CA -0.127 56.307 56.400 0.057 0.000 1.132 112 E CB 1.232 30.982 29.700 0.085 0.000 1.309 112 E HN 0.540 nan 8.360 nan 0.000 0.424 113 I N -2.217 118.330 120.570 -0.039 0.000 3.023 113 I HA 0.624 4.794 4.170 -0.000 0.000 0.312 113 I C -0.492 175.604 176.117 -0.034 0.000 1.056 113 I CA -0.937 60.317 61.300 -0.076 0.000 1.033 113 I CB 2.136 39.991 38.000 -0.240 0.000 1.233 113 I HN -0.143 nan 8.210 nan 0.000 0.462 114 K N 1.843 122.223 120.400 -0.032 0.000 2.495 114 K HA 0.503 4.823 4.320 -0.000 0.000 0.268 114 K C -1.537 175.043 176.600 -0.032 0.000 1.008 114 K CA -1.123 55.152 56.287 -0.020 0.000 0.882 114 K CB 2.519 35.014 32.500 -0.007 0.000 1.443 114 K HN 0.581 nan 8.250 nan 0.000 0.447 115 K N 0.648 121.027 120.400 -0.036 0.000 2.118 115 K HA 0.301 4.621 4.320 -0.000 0.000 0.254 115 K C -2.131 174.451 176.600 -0.029 0.000 0.961 115 K CA -1.941 54.320 56.287 -0.045 0.000 0.876 115 K CB 1.210 33.673 32.500 -0.061 0.000 1.077 115 K HN 0.153 nan 8.250 nan 0.000 0.440 116 P HA -0.254 nan 4.420 nan 0.000 0.218 116 P C -0.303 176.988 177.300 -0.016 0.000 1.150 116 P CA 1.598 64.686 63.100 -0.020 0.000 0.841 116 P CB -0.130 31.557 31.700 -0.022 0.000 0.784 117 D N -1.269 119.121 120.400 -0.017 0.000 2.638 117 D HA 0.269 4.909 4.640 -0.000 0.000 0.245 117 D C 1.198 177.492 176.300 -0.010 0.000 1.176 117 D CA -0.090 53.902 54.000 -0.013 0.000 0.996 117 D CB 0.194 40.986 40.800 -0.013 0.000 1.012 117 D HN 0.165 nan 8.370 nan 0.000 0.515 118 G N 2.360 111.156 108.800 -0.007 0.000 3.729 118 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.327 118 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.327 118 G C 0.396 175.293 174.900 -0.005 0.000 1.293 118 G CA 0.308 45.406 45.100 -0.003 0.000 1.011 118 G HN 0.703 nan 8.290 nan 0.000 0.673 119 S N 2.240 117.935 115.700 -0.007 0.000 4.684 119 S HA -0.026 4.444 4.470 -0.000 0.000 0.558 119 S C 0.412 175.008 174.600 -0.007 0.000 0.881 119 S CA 1.311 59.505 58.200 -0.009 0.000 1.166 119 S CB -0.044 63.146 63.200 -0.018 0.000 2.091 119 S HN 0.665 nan 8.310 nan 0.000 0.346 120 E N 1.579 121.780 120.200 0.001 0.000 2.360 120 E HA 0.054 4.404 4.350 -0.000 0.000 0.269 120 E C 0.817 177.427 176.600 0.016 0.000 1.022 120 E CA -0.170 56.236 56.400 0.010 0.000 0.887 120 E CB 0.721 30.432 29.700 0.019 0.000 0.990 120 E HN 0.709 nan 8.360 nan 0.000 0.426 121 c N 2.716 121.337 118.600 0.034 0.000 2.495 121 c HA 0.144 4.714 4.570 -0.000 0.000 0.275 121 c C 1.083 175.259 174.090 0.143 0.000 1.392 121 c CA -0.099 56.285 56.329 0.091 0.000 1.766 121 c CB -0.384 42.195 42.510 0.114 0.000 1.933 121 c HN 0.434 nan 8.230 nan 0.000 0.519 122 L N 1.849 123.119 121.223 0.078 0.000 2.346 122 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 122 L C -2.131 174.757 176.870 0.030 0.000 1.007 122 L CA -1.726 53.132 54.840 0.030 0.000 0.818 122 L CB 1.565 43.621 42.059 -0.004 0.000 1.284 122 L HN -0.105 nan 8.230 nan 0.000 0.424 123 P HA 0.053 nan 4.420 nan 0.000 0.271 123 P C -0.762 176.614 177.300 0.126 0.000 1.233 123 P CA -0.377 62.783 63.100 0.100 0.000 0.789 123 P CB 0.669 32.466 31.700 0.161 0.000 0.951 124 A N 1.348 124.240 122.820 0.120 0.000 2.407 124 A HA 0.474 4.794 4.320 -0.000 0.000 0.248 124 A C 0.564 178.216 177.584 0.112 0.000 1.082 124 A CA -0.215 51.879 52.037 0.095 0.000 0.785 124 A CB -0.372 18.659 19.000 0.052 0.000 1.020 124 A HN 0.606 nan 8.150 nan 0.000 0.489 125 A N 4.103 126.933 122.820 0.017 0.000 2.484 125 A HA 0.523 4.843 4.320 -0.000 0.000 0.268 125 A C -1.905 175.547 177.584 -0.219 0.000 1.114 125 A CA -1.039 50.877 52.037 -0.202 0.000 0.780 125 A CB -0.661 18.212 19.000 -0.211 0.000 1.061 125 A HN 0.665 nan 8.150 nan 0.000 0.505 126 P HA 0.169 nan 4.420 nan 0.000 0.275 126 P C -0.757 176.427 177.300 -0.194 0.000 1.227 126 P CA -0.393 62.593 63.100 -0.190 0.000 0.781 126 P CB 0.450 32.050 31.700 -0.168 0.000 0.906 127 D N 1.763 122.092 120.400 -0.118 0.000 3.434 127 D HA 0.121 4.761 4.640 -0.000 0.000 0.215 127 D C 1.592 177.819 176.300 -0.123 0.000 1.157 127 D CA 2.540 56.480 54.000 -0.101 0.000 0.785 127 D CB -0.567 40.193 40.800 -0.067 0.000 1.164 127 D HN 0.733 nan 8.370 nan 0.000 0.580 128 G N 2.244 110.968 108.800 -0.127 0.000 2.391 128 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.204 128 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.204 128 G C 0.498 175.306 174.900 -0.153 0.000 1.012 128 G CA -0.334 44.693 45.100 -0.122 0.000 0.651 128 G HN 0.528 nan 8.290 nan 0.000 0.494 129 I N 3.148 123.575 120.570 -0.238 0.000 2.389 129 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 129 I C 1.001 176.989 176.117 -0.214 0.000 1.117 129 I CA 0.080 61.195 61.300 -0.310 0.000 1.317 129 I CB 0.139 37.741 38.000 -0.663 0.000 1.431 129 I HN 0.144 nan 8.210 nan 0.000 0.521 130 R N 3.651 124.100 120.500 -0.084 0.000 2.782 130 R HA 0.587 4.927 4.340 -0.000 0.000 0.258 130 R C 0.374 176.743 176.300 0.114 0.000 1.055 130 R CA -0.850 55.244 56.100 -0.010 0.000 1.065 130 R CB 1.079 31.363 30.300 -0.028 0.000 1.172 130 R HN 0.643 nan 8.270 nan 0.000 0.510 131 G N 0.676 109.558 108.800 0.136 0.000 2.483 131 G HA2 0.114 4.074 3.960 -0.000 0.000 0.248 131 G HA3 0.114 4.074 3.960 -0.000 0.000 0.248 131 G C -0.507 174.525 174.900 0.221 0.000 1.248 131 G CA -0.354 44.891 45.100 0.242 0.000 0.838 131 G HN 0.473 nan 8.290 nan 0.000 0.566 132 F N 3.419 123.454 119.950 0.142 0.000 2.623 132 F HA 0.107 4.634 4.527 0.000 0.000 0.386 132 F C -0.909 174.884 175.800 -0.012 0.000 1.068 132 F CA -1.022 57.020 58.000 0.069 0.000 1.265 132 F CB 1.060 40.086 39.000 0.044 0.000 1.026 132 F HN 0.308 nan 8.300 nan 0.000 0.568 133 P HA -0.102 nan 4.420 nan 0.000 0.215 133 P C -0.430 176.687 177.300 -0.305 0.000 1.157 133 P CA 1.423 64.286 63.100 -0.396 0.000 0.859 133 P CB 0.264 31.636 31.700 -0.548 0.000 0.786 134 R N -0.278 120.019 120.500 -0.338 0.000 2.310 134 R HA 0.397 4.737 4.340 -0.000 0.000 0.316 134 R C -1.070 175.329 176.300 0.166 0.000 1.004 134 R CA -0.577 55.341 56.100 -0.303 0.000 0.900 134 R CB -0.296 29.352 30.300 -1.087 0.000 1.152 134 R HN 0.092 nan 8.270 nan 0.000 0.513 135 c N 1.733 120.415 118.600 0.136 0.000 2.455 135 c HA 0.449 5.019 4.570 -0.000 0.000 0.320 135 c C 1.952 176.103 174.090 0.103 0.000 1.226 135 c CA -0.786 55.623 56.329 0.134 0.000 1.569 135 c CB 2.338 44.895 42.510 0.077 0.000 2.200 135 c HN 0.843 nan 8.230 nan 0.000 0.491 136 R N 0.871 121.424 120.500 0.088 0.000 2.080 136 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 136 R C -0.595 175.488 176.300 -0.361 0.000 1.107 136 R CA 1.291 57.320 56.100 -0.118 0.000 0.980 136 R CB 0.146 30.378 30.300 -0.113 0.000 0.879 136 R HN 0.771 nan 8.270 nan 0.000 0.439 137 Y N -0.479 119.861 120.300 0.067 0.000 2.391 137 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 137 Y C -0.980 174.960 175.900 0.068 0.000 0.965 137 Y CA -1.177 56.950 58.100 0.044 0.000 1.067 137 Y CB 2.402 40.895 38.460 0.056 0.000 1.199 137 Y HN -0.319 nan 8.280 nan 0.000 0.450 138 V N 3.493 123.515 119.914 0.181 0.000 2.378 138 V HA 0.241 4.361 4.120 -0.000 0.000 0.288 138 V C -0.397 175.817 176.094 0.200 0.000 1.016 138 V CA -0.898 61.489 62.300 0.144 0.000 0.840 138 V CB 0.616 32.490 31.823 0.085 0.000 0.994 138 V HN 0.789 nan 8.190 nan 0.000 0.431 139 H N 4.399 123.474 119.070 0.007 0.000 2.908 139 H HA 0.219 4.775 4.556 -0.000 0.000 0.269 139 H C 0.136 175.612 175.328 0.248 0.000 1.303 139 H CA -0.418 55.755 56.048 0.208 0.000 1.341 139 H CB 0.870 30.651 29.762 0.032 0.000 1.519 139 H HN 0.488 nan 8.280 nan 0.000 0.505 140 K N 3.892 124.534 120.400 0.403 0.000 2.167 140 K HA 0.119 4.439 4.320 -0.000 0.000 0.275 140 K C -0.483 176.369 176.600 0.419 0.000 1.103 140 K CA -0.364 56.124 56.287 0.335 0.000 0.963 140 K CB 0.191 32.841 32.500 0.251 0.000 1.243 140 K HN 0.309 nan 8.250 nan 0.000 0.407 141 V N 3.383 123.517 119.914 0.368 0.000 2.387 141 V HA 0.032 4.152 4.120 -0.000 0.000 0.260 141 V C 0.362 176.606 176.094 0.250 0.000 1.054 141 V CA -0.096 62.426 62.300 0.369 0.000 0.967 141 V CB 0.919 32.966 31.823 0.374 0.000 1.036 141 V HN 0.615 nan 8.190 nan 0.000 0.481 142 S N 3.430 119.287 115.700 0.262 0.000 2.565 142 S HA 0.931 5.401 4.470 -0.000 0.000 0.290 142 S C 0.383 175.066 174.600 0.138 0.000 1.150 142 S CA 0.467 58.765 58.200 0.164 0.000 1.058 142 S CB 1.562 64.865 63.200 0.170 0.000 1.032 142 S HN 1.211 nan 8.310 nan 0.000 0.510 143 G N 1.193 110.032 108.800 0.065 0.000 2.534 143 G HA2 0.342 4.302 3.960 -0.000 0.000 0.142 143 G HA3 0.342 4.302 3.960 -0.000 0.000 0.142 143 G C -0.615 174.289 174.900 0.006 0.000 1.178 143 G CA 0.213 45.343 45.100 0.048 0.000 1.037 143 G HN 0.998 nan 8.290 nan 0.000 0.474 144 T N -1.437 113.123 114.554 0.011 0.000 2.957 144 T HA 0.756 5.106 4.350 -0.000 0.000 0.336 144 T C -0.417 174.308 174.700 0.042 0.000 1.462 144 T CA 0.995 63.097 62.100 0.004 0.000 1.073 144 T CB 1.163 70.029 68.868 -0.003 0.000 1.319 144 T HN 2.352 nan 8.240 nan 0.000 0.485 145 G N 2.762 111.578 108.800 0.027 0.000 2.550 145 G HA2 0.727 4.687 3.960 -0.000 0.000 0.293 145 G HA3 0.727 4.687 3.960 -0.000 0.000 0.293 145 G C -3.357 171.511 174.900 -0.053 0.000 1.402 145 G CA -0.903 44.214 45.100 0.028 0.000 0.784 145 G HN 0.629 nan 8.290 nan 0.000 0.482 146 P HA 0.391 nan 4.420 nan 0.000 0.274 146 P C -0.497 176.633 177.300 -0.284 0.000 1.231 146 P CA -0.303 62.717 63.100 -0.134 0.000 0.790 146 P CB 1.393 33.035 31.700 -0.096 0.000 0.951 147 c N 1.871 120.272 118.600 -0.332 0.000 3.188 147 c HA 0.473 5.043 4.570 -0.000 0.000 0.230 147 c C 0.923 174.840 174.090 -0.288 0.000 1.239 147 c CA -0.606 55.339 56.329 -0.640 0.000 1.494 147 c CB -0.590 41.549 42.510 -0.619 0.000 1.798 147 c HN 0.601 nan 8.230 nan 0.000 0.458 148 A N 2.133 124.848 122.820 -0.174 0.000 2.981 148 A HA 0.594 4.914 4.320 -0.000 0.000 0.280 148 A C 0.813 178.465 177.584 0.113 0.000 1.797 148 A CA 0.837 52.866 52.037 -0.014 0.000 1.456 148 A CB -0.819 18.184 19.000 0.005 0.000 1.057 148 A HN 1.408 nan 8.150 nan 0.000 0.602 149 G N 0.491 109.375 108.800 0.140 0.000 2.352 149 G HA2 0.279 4.239 3.960 -0.000 0.000 0.305 149 G HA3 0.279 4.239 3.960 -0.000 0.000 0.305 149 G C -0.498 174.526 174.900 0.207 0.000 1.537 149 G CA -0.344 44.896 45.100 0.233 0.000 0.959 149 G HN 0.134 nan 8.290 nan 0.000 0.668 150 D N -0.600 119.817 120.400 0.029 0.000 2.327 150 D HA 0.253 4.893 4.640 -0.000 0.000 0.205 150 D C 0.515 176.466 176.300 -0.581 0.000 0.989 150 D CA 1.162 54.983 54.000 -0.299 0.000 0.873 150 D CB 0.245 40.752 40.800 -0.489 0.000 0.955 150 D HN 0.274 nan 8.370 nan 0.000 0.515 151 F N -0.490 119.434 119.950 -0.042 0.000 2.629 151 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 151 F C -0.531 174.841 175.800 -0.714 0.000 1.081 151 F CA -1.548 56.187 58.000 -0.442 0.000 0.954 151 F CB 1.801 40.410 39.000 -0.651 0.000 1.337 151 F HN -0.360 nan 8.300 nan 0.000 0.474 152 A N 1.964 124.272 122.820 -0.853 0.000 2.310 152 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 152 A C -1.497 175.634 177.584 -0.755 0.000 1.231 152 A CA -0.356 51.121 52.037 -0.933 0.000 0.799 152 A CB -0.080 18.192 19.000 -1.213 0.000 1.162 152 A HN 0.535 nan 8.150 nan 0.000 0.486 153 F N 0.941 120.801 119.950 -0.149 0.000 2.457 153 F HA 0.402 4.929 4.527 -0.000 0.000 0.330 153 F C 1.054 177.022 175.800 0.279 0.000 1.069 153 F CA -0.537 57.497 58.000 0.055 0.000 1.009 153 F CB 0.771 39.800 39.000 0.048 0.000 1.276 153 F HN 0.572 nan 8.300 nan 0.000 0.492 154 H N 1.426 120.800 119.070 0.508 0.000 2.652 154 H HA 0.195 4.751 4.556 -0.000 0.000 0.349 154 H C -0.018 175.414 175.328 0.173 0.000 1.099 154 H CA 0.199 56.419 56.048 0.286 0.000 1.417 154 H CB 1.183 30.888 29.762 -0.095 0.000 1.457 154 H HN 0.576 nan 8.280 nan 0.000 0.568 155 K N 3.304 123.826 120.400 0.204 0.000 2.446 155 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 155 K C 0.248 176.942 176.600 0.157 0.000 1.027 155 K CA 0.240 56.615 56.287 0.147 0.000 1.166 155 K CB 0.625 33.160 32.500 0.058 0.000 0.869 155 K HN 0.639 nan 8.250 nan 0.000 0.504 156 E N -0.856 119.528 120.200 0.307 0.000 2.715 156 E HA 0.113 4.463 4.350 -0.000 0.000 0.224 156 E C 0.704 177.294 176.600 -0.018 0.000 0.962 156 E CA 0.131 56.606 56.400 0.125 0.000 1.145 156 E CB 1.362 31.142 29.700 0.133 0.000 1.083 156 E HN 0.349 nan 8.360 nan 0.000 0.506 157 G N 1.753 110.519 108.800 -0.056 0.000 2.399 157 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 157 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 157 G C 0.721 175.319 174.900 -0.503 0.000 1.096 157 G CA -0.264 44.702 45.100 -0.224 0.000 0.650 157 G HN 0.512 nan 8.290 nan 0.000 0.512 158 A N 0.431 122.877 122.820 -0.623 0.000 2.614 158 A HA 0.458 4.778 4.320 -0.000 0.000 0.231 158 A C 0.283 177.403 177.584 -0.773 0.000 1.076 158 A CA 1.060 52.645 52.037 -0.753 0.000 0.767 158 A CB -0.083 18.272 19.000 -1.075 0.000 1.012 158 A HN 0.933 nan 8.150 nan 0.000 0.512 159 F N -1.323 118.433 119.950 -0.323 0.000 2.461 159 F HA 0.630 5.157 4.527 -0.000 0.000 0.332 159 F C -0.136 175.478 175.800 -0.310 0.000 1.073 159 F CA -0.343 57.564 58.000 -0.155 0.000 1.017 159 F CB 1.069 40.064 39.000 -0.009 0.000 1.301 159 F HN 0.383 nan 8.300 nan 0.000 0.492 160 F N 1.927 121.978 119.950 0.168 0.000 2.388 160 F HA 0.431 4.958 4.527 0.000 0.000 0.358 160 F C -0.412 175.357 175.800 -0.051 0.000 1.122 160 F CA -0.679 57.285 58.000 -0.059 0.000 1.056 160 F CB 0.682 39.438 39.000 -0.406 0.000 1.155 160 F HN -0.024 nan 8.300 nan 0.000 0.461 161 L N 5.297 126.578 121.223 0.097 0.000 2.261 161 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 161 L C -0.370 176.648 176.870 0.248 0.000 1.059 161 L CA -0.449 54.536 54.840 0.241 0.000 0.816 161 L CB 0.045 42.263 42.059 0.266 0.000 1.191 161 L HN 0.611 nan 8.230 nan 0.000 0.431 162 Y N 0.395 120.993 120.300 0.497 0.000 2.865 162 Y HA 0.172 4.722 4.550 0.000 0.000 0.404 162 Y C 0.755 176.803 175.900 0.246 0.000 1.281 162 Y CA -0.571 57.757 58.100 0.380 0.000 1.502 162 Y CB 0.225 38.809 38.460 0.205 0.000 1.563 162 Y HN 0.421 nan 8.280 nan 0.000 0.763 163 D N 0.194 120.737 120.400 0.239 0.000 2.352 163 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 163 D C -0.053 176.153 176.300 -0.157 0.000 1.224 163 D CA -0.019 53.958 54.000 -0.039 0.000 0.879 163 D CB -0.041 40.721 40.800 -0.063 0.000 1.057 163 D HN 0.496 nan 8.370 nan 0.000 0.491 164 R N 1.000 121.239 120.500 -0.435 0.000 4.000 164 R HA -0.179 4.161 4.340 -0.000 0.000 0.348 164 R C -0.467 175.485 176.300 -0.579 0.000 1.204 164 R CA 0.945 56.547 56.100 -0.830 0.000 0.987 164 R CB -1.444 28.574 30.300 -0.470 0.000 1.446 164 R HN 0.513 nan 8.270 nan 0.000 0.555 165 L N -0.821 120.319 121.223 -0.139 0.000 2.401 165 L HA 0.749 5.089 4.340 -0.000 0.000 0.266 165 L C -0.344 176.803 176.870 0.461 0.000 0.991 165 L CA -0.931 53.983 54.840 0.124 0.000 0.818 165 L CB 2.180 44.281 42.059 0.071 0.000 1.321 165 L HN 0.027 nan 8.230 nan 0.000 0.413 166 A N 1.871 124.924 122.820 0.388 0.000 2.285 166 A HA 0.647 4.967 4.320 -0.000 0.000 0.310 166 A C -0.401 177.387 177.584 0.340 0.000 1.266 166 A CA -0.331 51.904 52.037 0.331 0.000 0.832 166 A CB 1.479 20.474 19.000 -0.008 0.000 1.163 166 A HN 0.583 nan 8.150 nan 0.000 0.499 167 S N 0.797 116.824 115.700 0.545 0.000 2.651 167 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 167 S C 1.321 176.265 174.600 0.575 0.000 1.141 167 S CA 0.298 58.799 58.200 0.501 0.000 1.027 167 S CB 1.001 64.516 63.200 0.526 0.000 1.043 167 S HN 1.125 nan 8.310 nan 0.000 0.530 168 T N 0.195 114.985 114.554 0.394 0.000 3.169 168 T HA 0.338 4.688 4.350 -0.000 0.000 0.250 168 T C 0.113 174.849 174.700 0.060 0.000 1.111 168 T CA -0.132 62.171 62.100 0.338 0.000 1.010 168 T CB -0.449 68.612 68.868 0.322 0.000 0.984 168 T HN 0.272 nan 8.240 nan 0.000 0.537 169 V N 1.697 121.435 119.914 -0.293 0.000 3.007 169 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 169 V C -0.329 175.044 176.094 -1.202 0.000 1.120 169 V CA -1.551 60.180 62.300 -0.949 0.000 0.980 169 V CB 2.344 33.478 31.823 -1.148 0.000 1.033 169 V HN 0.400 nan 8.190 nan 0.000 0.429 170 I N 1.215 120.905 120.570 -1.468 0.000 2.342 170 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 170 I C -1.119 174.572 176.117 -0.710 0.000 1.010 170 I CA -0.472 60.111 61.300 -1.194 0.000 1.308 170 I CB 0.363 37.565 38.000 -1.329 0.000 1.400 170 I HN 0.472 nan 8.210 nan 0.000 0.488 171 Y N 4.292 124.438 120.300 -0.256 0.000 2.334 171 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 171 Y C 0.886 176.763 175.900 -0.038 0.000 1.130 171 Y CA -0.622 57.383 58.100 -0.159 0.000 1.163 171 Y CB 0.786 39.107 38.460 -0.232 0.000 1.207 171 Y HN 0.580 nan 8.280 nan 0.000 0.471 172 R N 1.333 121.899 120.500 0.111 0.000 2.619 172 R HA 0.065 4.405 4.340 -0.000 0.000 0.268 172 R C 1.090 177.473 176.300 0.137 0.000 0.990 172 R CA 1.161 57.321 56.100 0.100 0.000 1.092 172 R CB -0.158 30.188 30.300 0.076 0.000 0.935 172 R HN 1.074 nan 8.270 nan 0.000 0.415 173 G N 2.433 111.316 108.800 0.139 0.000 2.244 173 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.274 173 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.274 173 G C 0.088 175.088 174.900 0.167 0.000 1.002 173 G CA 1.141 46.324 45.100 0.138 0.000 0.740 173 G HN 0.760 nan 8.290 nan 0.000 0.516 174 T N 0.066 114.764 114.554 0.241 0.000 2.841 174 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 174 T C 0.587 175.536 174.700 0.414 0.000 1.000 174 T CA 0.528 62.801 62.100 0.288 0.000 0.977 174 T CB 1.149 70.177 68.868 0.266 0.000 0.979 174 T HN 0.871 nan 8.240 nan 0.000 0.446 175 T N 2.967 117.712 114.554 0.319 0.000 2.897 175 T HA 0.651 5.001 4.350 -0.000 0.000 0.294 175 T C -0.247 174.625 174.700 0.287 0.000 1.004 175 T CA -0.533 61.700 62.100 0.221 0.000 1.106 175 T CB 0.053 69.000 68.868 0.132 0.000 0.949 175 T HN 0.576 nan 8.240 nan 0.000 0.520 176 F N -0.546 119.434 119.950 0.051 0.000 2.726 176 F HA 0.890 5.417 4.527 -0.000 0.000 0.324 176 F C -1.099 174.602 175.800 -0.166 0.000 1.140 176 F CA -1.823 56.067 58.000 -0.184 0.000 0.964 176 F CB 1.131 39.842 39.000 -0.481 0.000 1.399 176 F HN 0.837 nan 8.300 nan 0.000 0.491 177 A N 0.801 123.612 122.820 -0.015 0.000 2.442 177 A HA 0.483 4.803 4.320 -0.000 0.000 0.284 177 A C -1.212 176.376 177.584 0.007 0.000 1.058 177 A CA -0.664 51.221 52.037 -0.253 0.000 0.738 177 A CB 0.675 19.007 19.000 -1.114 0.000 1.242 177 A HN 0.799 nan 8.150 nan 0.000 0.421 178 E N 1.061 121.349 120.200 0.147 0.000 2.493 178 E HA 0.341 4.691 4.350 -0.000 0.000 0.255 178 E C 0.670 177.247 176.600 -0.038 0.000 0.999 178 E CA 1.079 57.515 56.400 0.060 0.000 0.934 178 E CB 0.681 30.505 29.700 0.206 0.000 0.940 178 E HN 0.824 nan 8.360 nan 0.000 0.473 179 G N 1.312 110.063 108.800 -0.082 0.000 2.687 179 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 179 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 179 G C -1.011 173.859 174.900 -0.050 0.000 1.420 179 G CA -0.375 44.677 45.100 -0.081 0.000 0.796 179 G HN 0.467 nan 8.290 nan 0.000 0.485 180 V N -2.983 116.896 119.914 -0.059 0.000 3.130 180 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 180 V C -0.918 175.100 176.094 -0.127 0.000 1.158 180 V CA -1.067 61.240 62.300 0.012 0.000 1.029 180 V CB 1.568 33.394 31.823 0.004 0.000 1.057 180 V HN 0.777 nan 8.190 nan 0.000 0.436 181 V N 1.744 121.563 119.914 -0.158 0.000 2.604 181 V HA 0.933 5.053 4.120 -0.000 0.000 0.305 181 V C 0.434 176.305 176.094 -0.370 0.000 1.043 181 V CA 0.269 62.355 62.300 -0.357 0.000 0.888 181 V CB 1.493 33.008 31.823 -0.514 0.000 0.995 181 V HN 1.508 nan 8.190 nan 0.000 0.429 182 A N 4.126 126.686 122.820 -0.434 0.000 2.350 182 A HA 0.985 5.305 4.320 -0.000 0.000 0.318 182 A C -1.392 175.843 177.584 -0.582 0.000 1.132 182 A CA -0.458 51.372 52.037 -0.344 0.000 0.811 182 A CB 1.270 20.202 19.000 -0.113 0.000 1.313 182 A HN 0.612 nan 8.150 nan 0.000 0.454 183 F N 0.381 120.334 119.950 0.005 0.000 2.493 183 F HA 0.614 5.141 4.527 -0.000 0.000 0.329 183 F C -0.143 175.660 175.800 0.005 0.000 1.126 183 F CA -0.398 57.606 58.000 0.007 0.000 0.937 183 F CB 1.673 40.677 39.000 0.006 0.000 1.146 183 F HN 0.328 nan 8.300 nan 0.000 0.442 184 L N 4.092 125.400 121.223 0.141 0.000 2.319 184 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 184 L C -0.739 176.167 176.870 0.060 0.000 1.011 184 L CA -0.986 53.898 54.840 0.074 0.000 0.818 184 L CB 2.750 44.829 42.059 0.033 0.000 1.316 184 L HN 0.638 nan 8.230 nan 0.000 0.432 185 I N 2.680 123.264 120.570 0.023 0.000 2.595 185 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 185 I C -0.441 175.649 176.117 -0.044 0.000 1.092 185 I CA -0.389 60.910 61.300 -0.002 0.000 1.145 185 I CB 0.507 38.505 38.000 -0.003 0.000 1.276 185 I HN 0.485 nan 8.210 nan 0.000 0.497 186 L N 7.331 128.535 121.223 -0.032 0.000 2.474 186 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 186 L C -2.054 174.775 176.870 -0.068 0.000 1.232 186 L CA -1.354 53.458 54.840 -0.048 0.000 0.821 186 L CB -0.269 41.778 42.059 -0.020 0.000 1.108 186 L HN 0.387 nan 8.230 nan 0.000 0.495 187 P HA 0.282 nan 4.420 nan 0.000 0.284 187 P C -1.160 176.126 177.300 -0.024 0.000 1.287 187 P CA -0.559 62.505 63.100 -0.061 0.000 0.824 187 P CB 0.505 32.172 31.700 -0.056 0.000 1.180 188 Q N -0.587 119.207 119.800 -0.011 0.000 2.297 188 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 188 Q C -0.072 175.930 176.000 0.003 0.000 1.006 188 Q CA 0.119 55.921 55.803 -0.001 0.000 0.896 188 Q CB -0.420 28.321 28.738 0.005 0.000 1.186 188 Q HN 0.758 nan 8.270 nan 0.000 0.392 215 S N 0.388 116.086 115.700 -0.002 0.000 2.685 215 S HA 0.793 5.263 4.470 -0.000 0.000 0.282 215 S C -0.730 173.836 174.600 -0.056 0.000 1.159 215 S CA 0.331 58.510 58.200 -0.034 0.000 0.833 215 S CB 1.755 64.956 63.200 0.001 0.000 1.151 215 S HN 1.582 nan 8.310 nan 0.000 0.485 216 T N 0.078 114.588 114.554 -0.072 0.000 2.957 216 T HA 0.581 4.931 4.350 -0.000 0.000 0.336 216 T C -0.798 173.915 174.700 0.021 0.000 1.462 216 T CA -0.722 61.362 62.100 -0.026 0.000 1.073 216 T CB 0.867 69.716 68.868 -0.032 0.000 1.319 216 T HN 0.938 nan 8.240 nan 0.000 0.485 217 T N -0.109 114.474 114.554 0.047 0.000 2.824 217 T HA 0.761 5.111 4.350 -0.000 0.000 0.280 217 T C -0.281 174.464 174.700 0.076 0.000 0.995 217 T CA -0.911 61.235 62.100 0.076 0.000 1.009 217 T CB 0.588 69.507 68.868 0.084 0.000 0.955 217 T HN 0.690 nan 8.240 nan 0.000 0.452 218 I N 3.204 123.814 120.570 0.067 0.000 2.362 218 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 218 I C 0.544 176.718 176.117 0.095 0.000 0.994 218 I CA -1.080 60.226 61.300 0.011 0.000 1.158 218 I CB 1.465 39.352 38.000 -0.188 0.000 1.315 218 I HN 0.539 nan 8.210 nan 0.000 0.451 219 R N 5.762 126.294 120.500 0.053 0.000 2.428 219 R HA 0.622 4.962 4.340 -0.000 0.000 0.294 219 R C -1.490 174.827 176.300 0.029 0.000 1.000 219 R CA -0.671 55.516 56.100 0.145 0.000 0.960 219 R CB 1.149 31.518 30.300 0.116 0.000 1.076 219 R HN 0.392 nan 8.270 nan 0.000 0.475 220 Y N -0.030 120.440 120.300 0.282 0.000 2.602 220 Y HA 0.326 4.876 4.550 -0.000 0.000 0.342 220 Y C -0.017 176.066 175.900 0.305 0.000 1.029 220 Y CA -1.040 57.263 58.100 0.338 0.000 1.080 220 Y CB 1.975 40.662 38.460 0.378 0.000 1.284 220 Y HN 0.256 nan 8.280 nan 0.000 0.485 221 Q N 1.203 121.290 119.800 0.479 0.000 2.274 221 Q HA 0.759 5.099 4.340 -0.000 0.000 0.268 221 Q C -1.342 174.806 176.000 0.245 0.000 1.015 221 Q CA -0.679 55.308 55.803 0.308 0.000 0.775 221 Q CB 2.474 31.355 28.738 0.238 0.000 1.256 221 Q HN 0.809 nan 8.270 nan 0.000 0.442 222 A N 1.626 124.550 122.820 0.173 0.000 2.384 222 A HA 0.944 5.264 4.320 -0.000 0.000 0.312 222 A C -0.467 177.120 177.584 0.004 0.000 1.113 222 A CA -0.568 51.497 52.037 0.046 0.000 0.779 222 A CB 1.605 20.667 19.000 0.103 0.000 1.307 222 A HN 0.654 nan 8.150 nan 0.000 0.436 223 T N -2.154 112.357 114.554 -0.071 0.000 2.912 223 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 223 T C 0.437 175.107 174.700 -0.050 0.000 1.052 223 T CA 0.086 62.161 62.100 -0.042 0.000 0.996 223 T CB 1.126 69.961 68.868 -0.054 0.000 1.070 223 T HN 2.501 nan 8.240 nan 0.000 0.465 224 G N 1.875 110.667 108.800 -0.014 0.000 2.372 224 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.290 224 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.290 224 G C 0.216 175.117 174.900 0.001 0.000 0.965 224 G CA 0.360 45.452 45.100 -0.014 0.000 1.263 224 G HN 0.907 nan 8.290 nan 0.000 0.498 225 F N 1.102 120.997 119.950 -0.092 0.000 2.069 225 F HA -0.012 4.515 4.527 0.000 0.000 0.298 225 F C 2.393 178.192 175.800 -0.001 0.000 1.113 225 F CA 2.956 60.925 58.000 -0.052 0.000 1.214 225 F CB -0.513 38.505 39.000 0.029 0.000 0.978 225 F HN 0.285 nan 8.300 nan 0.000 0.474 226 G N -0.906 107.903 108.800 0.015 0.000 2.448 226 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 226 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 226 G C 0.878 175.729 174.900 -0.082 0.000 1.135 226 G CA 0.801 45.869 45.100 -0.054 0.000 0.784 226 G HN 0.536 nan 8.290 nan 0.000 0.543 227 T N -1.316 113.192 114.554 -0.076 0.000 2.619 227 T HA 0.081 4.431 4.350 -0.000 0.000 0.330 227 T C 1.334 175.993 174.700 -0.069 0.000 1.037 227 T CA 0.155 62.218 62.100 -0.061 0.000 1.005 227 T CB 0.589 69.425 68.868 -0.053 0.000 1.084 227 T HN 0.031 nan 8.240 nan 0.000 0.521 228 N N 0.466 119.137 118.700 -0.049 0.000 2.402 228 N HA 0.067 4.807 4.740 -0.000 0.000 0.174 228 N C 1.087 176.575 175.510 -0.037 0.000 1.027 228 N CA 0.973 53.997 53.050 -0.043 0.000 0.891 228 N CB -0.269 38.199 38.487 -0.031 0.000 1.016 228 N HN 0.941 nan 8.380 nan 0.000 0.439 229 E N 1.633 121.810 120.200 -0.038 0.000 2.261 229 E HA 0.382 4.732 4.350 -0.000 0.000 0.308 229 E C 0.029 176.600 176.600 -0.050 0.000 1.400 229 E CA -0.302 56.079 56.400 -0.033 0.000 1.542 229 E CB -0.640 29.043 29.700 -0.027 0.000 1.369 229 E HN -0.030 nan 8.360 nan 0.000 0.493 230 V N 0.734 120.611 119.914 -0.061 0.000 2.863 230 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 230 V C 0.248 176.273 176.094 -0.115 0.000 1.061 230 V CA -0.761 61.461 62.300 -0.131 0.000 1.024 230 V CB 1.692 33.402 31.823 -0.189 0.000 1.049 230 V HN 0.692 nan 8.190 nan 0.000 0.471 231 E N 1.445 121.515 120.200 -0.216 0.000 2.278 231 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 231 E C -1.969 174.519 176.600 -0.187 0.000 0.890 231 E CA -0.515 55.822 56.400 -0.104 0.000 0.770 231 E CB 2.198 31.875 29.700 -0.039 0.000 1.212 231 E HN 0.615 nan 8.360 nan 0.000 0.415 232 Y N 1.719 122.094 120.300 0.125 0.000 2.446 232 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 232 Y C -0.071 175.954 175.900 0.209 0.000 1.055 232 Y CA -0.801 57.417 58.100 0.196 0.000 1.101 232 Y CB 1.418 40.013 38.460 0.225 0.000 1.221 232 Y HN 0.270 nan 8.280 nan 0.000 0.460 233 L N 3.397 124.872 121.223 0.420 0.000 2.436 233 L HA 0.310 4.650 4.340 -0.000 0.000 0.268 233 L C -1.238 175.894 176.870 0.437 0.000 0.974 233 L CA -0.909 54.145 54.840 0.356 0.000 0.826 233 L CB 1.967 44.162 42.059 0.226 0.000 1.291 233 L HN 0.522 nan 8.230 nan 0.000 0.406 234 F N 3.871 123.908 119.950 0.145 0.000 2.464 234 F HA 0.210 4.737 4.527 -0.000 0.000 0.353 234 F C 0.713 176.472 175.800 -0.068 0.000 1.191 234 F CA -0.679 57.269 58.000 -0.087 0.000 1.147 234 F CB 0.205 39.093 39.000 -0.186 0.000 1.294 234 F HN 0.512 nan 8.300 nan 0.000 0.583 235 E N 4.135 124.251 120.200 -0.140 0.000 2.452 235 E HA 0.171 4.521 4.350 -0.000 0.000 0.261 235 E C -0.360 175.749 176.600 -0.818 0.000 0.987 235 E CA -0.111 56.008 56.400 -0.468 0.000 0.926 235 E CB 0.855 30.452 29.700 -0.171 0.000 0.934 235 E HN 0.617 nan 8.360 nan 0.000 0.452 236 V N 2.850 122.266 119.914 -0.829 0.000 3.097 236 V HA 0.171 4.291 4.120 -0.000 0.000 0.223 236 V C 0.741 176.646 176.094 -0.316 0.000 1.199 236 V CA 1.040 62.976 62.300 -0.607 0.000 1.260 236 V CB -0.458 31.000 31.823 -0.609 0.000 1.155 236 V HN 0.841 nan 8.190 nan 0.000 0.509 237 D N -0.273 119.887 120.400 -0.400 0.000 2.332 237 D HA 0.321 4.961 4.640 -0.000 0.000 0.252 237 D C 0.845 176.960 176.300 -0.308 0.000 1.050 237 D CA -0.076 53.766 54.000 -0.263 0.000 0.970 237 D CB 0.318 40.956 40.800 -0.271 0.000 1.141 237 D HN 0.145 nan 8.370 nan 0.000 0.485 238 N N -0.977 117.630 118.700 -0.154 0.000 2.258 238 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 238 N C 1.176 176.644 175.510 -0.070 0.000 1.012 238 N CA 1.278 54.272 53.050 -0.092 0.000 0.870 238 N CB -0.169 38.303 38.487 -0.024 0.000 0.977 238 N HN 0.568 nan 8.380 nan 0.000 0.434 239 L N -1.363 119.797 121.223 -0.105 0.000 2.966 239 L HA 0.237 4.577 4.340 -0.000 0.000 0.262 239 L C 0.217 177.125 176.870 0.063 0.000 1.165 239 L CA -0.056 54.813 54.840 0.049 0.000 0.978 239 L CB 0.563 42.638 42.059 0.027 0.000 1.337 239 L HN 0.042 nan 8.230 nan 0.000 0.563 240 T N -2.414 111.955 114.554 -0.309 0.000 2.876 240 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 240 T C -0.966 173.361 174.700 -0.622 0.000 1.014 240 T CA -0.360 61.592 62.100 -0.248 0.000 0.986 240 T CB 2.150 70.870 68.868 -0.248 0.000 1.021 240 T HN -0.054 nan 8.240 nan 0.000 0.458 241 Y N 0.409 120.621 120.300 -0.146 0.000 2.677 241 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 241 Y C -0.706 175.124 175.900 -0.116 0.000 1.154 241 Y CA -1.348 56.658 58.100 -0.157 0.000 1.070 241 Y CB 2.043 40.462 38.460 -0.068 0.000 1.294 241 Y HN 0.635 nan 8.280 nan 0.000 0.475 242 V N 1.143 121.113 119.914 0.093 0.000 2.612 242 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 242 V C -0.717 175.474 176.094 0.162 0.000 1.059 242 V CA -1.276 61.087 62.300 0.106 0.000 0.886 242 V CB 1.661 33.543 31.823 0.099 0.000 1.007 242 V HN 0.703 nan 8.190 nan 0.000 0.426 243 Q N 3.193 123.078 119.800 0.142 0.000 2.349 243 Q HA 0.254 4.594 4.340 -0.000 0.000 0.287 243 Q C -0.660 175.441 176.000 0.169 0.000 1.044 243 Q CA 0.234 56.134 55.803 0.161 0.000 0.918 243 Q CB 0.883 29.703 28.738 0.137 0.000 1.242 243 Q HN 0.541 nan 8.270 nan 0.000 0.405 244 L N 2.537 123.893 121.223 0.222 0.000 2.261 244 L HA 0.156 4.496 4.340 -0.000 0.000 0.289 244 L C 0.855 177.900 176.870 0.292 0.000 1.059 244 L CA -0.075 54.903 54.840 0.231 0.000 0.816 244 L CB 0.862 43.080 42.059 0.265 0.000 1.191 244 L HN 0.788 nan 8.230 nan 0.000 0.431 245 E N 3.112 123.598 120.200 0.476 0.000 2.354 245 E HA 0.276 4.626 4.350 -0.000 0.000 0.260 245 E C 0.948 177.629 176.600 0.136 0.000 1.405 245 E CA 0.512 57.080 56.400 0.281 0.000 1.728 245 E CB 0.504 30.333 29.700 0.215 0.000 1.471 245 E HN 0.838 nan 8.360 nan 0.000 0.441 246 S N -0.437 115.368 115.700 0.176 0.000 4.158 246 S HA -0.368 4.102 4.470 -0.000 0.000 0.539 246 S C 1.719 176.321 174.600 0.004 0.000 1.860 246 S CA 3.446 61.675 58.200 0.050 0.000 4.243 246 S CB -1.696 61.485 63.200 -0.032 0.000 0.295 246 S HN 2.150 nan 8.310 nan 0.000 0.455 247 R N 0.688 121.090 120.500 -0.164 0.000 3.253 247 R HA 0.368 4.708 4.340 -0.000 0.000 0.319 247 R C -0.283 175.732 176.300 -0.476 0.000 1.047 247 R CA 1.478 57.423 56.100 -0.257 0.000 0.970 247 R CB -1.940 28.190 30.300 -0.282 0.000 1.000 247 R HN 0.528 nan 8.270 nan 0.000 0.423 248 F N 1.339 121.199 119.950 -0.150 0.000 3.228 248 F HA 0.191 4.718 4.527 0.000 0.000 0.385 248 F C 0.751 176.490 175.800 -0.103 0.000 1.247 248 F CA -0.535 57.346 58.000 -0.199 0.000 1.211 248 F CB 1.803 40.692 39.000 -0.186 0.000 1.719 248 F HN 0.555 nan 8.300 nan 0.000 0.630 249 T N 1.410 116.021 114.554 0.094 0.000 2.933 249 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 249 T C -1.713 172.990 174.700 0.006 0.000 1.045 249 T CA -0.884 61.241 62.100 0.043 0.000 1.143 249 T CB 1.092 69.995 68.868 0.057 0.000 1.003 249 T HN 0.229 nan 8.240 nan 0.000 0.540 250 P HA -0.168 nan 4.420 nan 0.000 0.216 250 P C 1.681 178.809 177.300 -0.286 0.000 1.154 250 P CA 1.309 64.155 63.100 -0.424 0.000 0.865 250 P CB -0.000 31.029 31.700 -1.118 0.000 0.789 251 Q N -1.866 117.819 119.800 -0.191 0.000 2.133 251 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 251 Q C 1.997 178.031 176.000 0.057 0.000 0.991 251 Q CA 1.711 57.519 55.803 0.009 0.000 0.867 251 Q CB -1.160 27.614 28.738 0.060 0.000 0.911 251 Q HN 0.284 nan 8.270 nan 0.000 0.417 252 F N 0.077 120.015 119.950 -0.020 0.000 2.113 252 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 252 F C 1.657 177.444 175.800 -0.022 0.000 1.103 252 F CA 0.994 59.019 58.000 0.042 0.000 1.248 252 F CB 0.008 39.107 39.000 0.165 0.000 0.999 252 F HN 0.007 nan 8.300 nan 0.000 0.475 253 L N 0.078 121.407 121.223 0.177 0.000 2.013 253 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 253 L C 2.382 179.179 176.870 -0.122 0.000 1.073 253 L CA 1.428 56.141 54.840 -0.213 0.000 0.753 253 L CB -0.880 40.760 42.059 -0.698 0.000 0.890 253 L HN 0.260 nan 8.230 nan 0.000 0.432 254 L N -0.963 120.221 121.223 -0.065 0.000 2.275 254 L HA -0.195 4.144 4.340 -0.000 0.000 0.215 254 L C 2.558 179.451 176.870 0.037 0.000 1.119 254 L CA 0.888 55.748 54.840 0.032 0.000 0.790 254 L CB -0.370 41.725 42.059 0.061 0.000 0.919 254 L HN 0.372 nan 8.230 nan 0.000 0.443 255 Q N -0.312 119.470 119.800 -0.030 0.000 2.172 255 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 255 Q C 2.343 178.305 176.000 -0.062 0.000 0.964 255 Q CA 0.948 56.690 55.803 -0.100 0.000 0.855 255 Q CB 0.091 28.661 28.738 -0.281 0.000 0.918 255 Q HN 0.531 nan 8.270 nan 0.000 0.444 256 L N 0.398 121.629 121.223 0.014 0.000 2.005 256 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 256 L C 2.183 179.161 176.870 0.180 0.000 1.072 256 L CA 1.032 55.950 54.840 0.131 0.000 0.744 256 L CB -0.574 41.661 42.059 0.293 0.000 0.895 256 L HN 0.281 nan 8.230 nan 0.000 0.433 257 N N 0.596 119.463 118.700 0.279 0.000 2.058 257 N HA -0.297 4.443 4.740 -0.000 0.000 0.200 257 N C 1.703 177.355 175.510 0.236 0.000 1.033 257 N CA 2.237 55.454 53.050 0.278 0.000 0.880 257 N CB -0.113 38.530 38.487 0.259 0.000 1.069 257 N HN 0.268 nan 8.380 nan 0.000 0.461 258 E N -1.495 118.776 120.200 0.119 0.000 2.118 258 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 258 E C 1.937 178.592 176.600 0.092 0.000 0.992 258 E CA 1.778 58.220 56.400 0.071 0.000 0.804 258 E CB -0.196 29.515 29.700 0.018 0.000 0.741 258 E HN 0.738 nan 8.360 nan 0.000 0.458 259 T N -0.711 113.886 114.554 0.072 0.000 2.852 259 T HA -0.029 4.321 4.350 -0.000 0.000 0.256 259 T C 2.055 176.790 174.700 0.059 0.000 1.038 259 T CA 0.430 62.559 62.100 0.049 0.000 1.141 259 T CB -0.476 68.401 68.868 0.016 0.000 0.869 259 T HN 0.026 nan 8.240 nan 0.000 0.439 260 I N 0.323 120.927 120.570 0.057 0.000 2.145 260 I HA -0.237 3.933 4.170 -0.000 0.000 0.244 260 I C 2.492 178.576 176.117 -0.055 0.000 1.075 260 I CA 1.896 63.182 61.300 -0.024 0.000 1.332 260 I CB -0.518 37.424 38.000 -0.096 0.000 1.033 260 I HN 0.169 nan 8.210 nan 0.000 0.410 261 Y N 1.029 121.310 120.300 -0.033 0.000 2.092 261 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 261 Y C 3.118 179.005 175.900 -0.022 0.000 1.126 261 Y CA 2.082 60.163 58.100 -0.032 0.000 1.111 261 Y CB -1.249 37.192 38.460 -0.032 0.000 0.987 261 Y HN 0.262 nan 8.280 nan 0.000 0.489 262 T N -2.834 111.821 114.554 0.167 0.000 2.869 262 T HA -0.249 4.101 4.350 -0.000 0.000 0.270 262 T C 1.975 176.703 174.700 0.047 0.000 1.082 262 T CA 1.464 63.613 62.100 0.082 0.000 1.123 262 T CB -0.642 68.258 68.868 0.053 0.000 0.856 262 T HN 0.330 nan 8.240 nan 0.000 0.499 263 S N 0.732 116.454 115.700 0.036 0.000 2.324 263 S HA 0.465 4.935 4.470 -0.000 0.000 0.210 263 S C 1.861 176.460 174.600 -0.001 0.000 1.027 263 S CA 1.055 59.262 58.200 0.013 0.000 0.945 263 S CB -0.325 62.879 63.200 0.007 0.000 0.908 263 S HN 0.992 nan 8.310 nan 0.000 0.496 264 G N -0.853 107.932 108.800 -0.024 0.000 3.578 264 G HA2 0.107 4.067 3.960 -0.000 0.000 0.220 264 G HA3 0.107 4.067 3.960 -0.000 0.000 0.220 264 G C 0.802 175.657 174.900 -0.074 0.000 0.933 264 G CA 0.638 45.714 45.100 -0.040 0.000 0.847 264 G HN 0.809 nan 8.290 nan 0.000 0.612 265 K N 0.324 120.674 120.400 -0.084 0.000 2.643 265 K HA 0.643 4.963 4.320 -0.000 0.000 0.193 265 K C 1.043 177.556 176.600 -0.145 0.000 1.027 265 K CA 1.575 57.807 56.287 -0.091 0.000 1.033 265 K CB -1.120 31.340 32.500 -0.066 0.000 0.827 265 K HN 1.296 nan 8.250 nan 0.000 0.500 266 R N 1.177 121.551 120.500 -0.210 0.000 2.543 266 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 266 R C 0.901 177.114 176.300 -0.145 0.000 1.074 266 R CA 0.168 56.117 56.100 -0.252 0.000 1.076 266 R CB -0.212 29.863 30.300 -0.375 0.000 0.993 266 R HN 0.854 nan 8.270 nan 0.000 0.459 267 S N -0.362 115.265 115.700 -0.121 0.000 2.661 267 S HA 0.500 4.970 4.470 -0.000 0.000 0.265 267 S C 0.632 175.200 174.600 -0.052 0.000 1.225 267 S CA 0.162 58.321 58.200 -0.068 0.000 0.986 267 S CB 0.864 64.037 63.200 -0.045 0.000 1.008 267 S HN 1.483 nan 8.310 nan 0.000 0.565 268 N N -0.867 117.814 118.700 -0.031 0.000 2.841 268 N HA 0.571 5.311 4.740 -0.000 0.000 0.257 268 N C 0.787 176.290 175.510 -0.013 0.000 1.396 268 N CA 0.353 53.389 53.050 -0.022 0.000 0.823 268 N CB -0.438 38.038 38.487 -0.019 0.000 1.162 268 N HN 1.722 nan 8.380 nan 0.000 0.503 269 T N -2.149 112.399 114.554 -0.010 0.000 11.087 269 T HA -0.042 4.308 4.350 -0.000 0.000 0.385 269 T C 1.347 176.049 174.700 0.003 0.000 1.679 269 T CA 2.616 64.715 62.100 -0.002 0.000 2.690 269 T CB -2.321 66.546 68.868 -0.002 0.000 2.619 269 T HN 1.970 nan 8.240 nan 0.000 0.900 270 T N 1.019 115.574 114.554 0.001 0.000 2.744 270 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 270 T C 0.627 175.332 174.700 0.009 0.000 0.957 270 T CA 0.511 62.614 62.100 0.005 0.000 1.002 270 T CB 0.875 69.744 68.868 0.002 0.000 0.919 270 T HN 1.596 nan 8.240 nan 0.000 0.468 271 G N 1.467 110.280 108.800 0.022 0.000 2.415 271 G HA2 0.655 4.615 3.960 -0.000 0.000 0.269 271 G HA3 0.655 4.615 3.960 -0.000 0.000 0.269 271 G C 0.116 175.044 174.900 0.047 0.000 1.209 271 G CA 0.052 45.179 45.100 0.045 0.000 0.835 271 G HN 1.016 nan 8.290 nan 0.000 0.534 272 K N -1.209 119.225 120.400 0.056 0.000 2.238 272 K HA 0.999 5.319 4.320 -0.000 0.000 0.239 272 K C -0.510 176.146 176.600 0.094 0.000 0.987 272 K CA -0.096 56.218 56.287 0.045 0.000 0.857 272 K CB 1.469 33.973 32.500 0.008 0.000 1.154 272 K HN 2.070 nan 8.250 nan 0.000 0.439 273 L N 0.393 121.656 121.223 0.067 0.000 2.563 273 L HA 0.755 5.095 4.340 -0.000 0.000 0.259 273 L C 0.264 177.170 176.870 0.060 0.000 1.034 273 L CA -0.343 54.551 54.840 0.090 0.000 0.899 273 L CB -0.298 41.799 42.059 0.064 0.000 1.159 273 L HN 1.538 nan 8.230 nan 0.000 0.456 274 I N -0.565 120.035 120.570 0.049 0.000 2.834 274 I HA 0.904 5.074 4.170 -0.000 0.000 0.305 274 I C 0.361 176.519 176.117 0.067 0.000 1.008 274 I CA -0.283 61.044 61.300 0.045 0.000 1.273 274 I CB 0.911 38.926 38.000 0.025 0.000 1.432 274 I HN 2.101 nan 8.210 nan 0.000 0.557 275 W N 2.361 123.705 121.300 0.075 0.000 2.715 275 W HA 0.772 5.432 4.660 -0.000 0.000 0.331 275 W C -0.053 176.536 176.519 0.117 0.000 1.031 275 W CA -1.084 56.321 57.345 0.099 0.000 1.237 275 W CB -0.024 29.490 29.460 0.090 0.000 1.378 275 W HN 1.413 nan 8.180 nan 0.000 0.454 276 K N 1.825 122.323 120.400 0.164 0.000 2.250 276 K HA 0.683 5.003 4.320 -0.000 0.000 0.285 276 K C -0.213 176.499 176.600 0.186 0.000 1.097 276 K CA 0.156 56.564 56.287 0.203 0.000 0.913 276 K CB 0.419 33.105 32.500 0.308 0.000 1.179 276 K HN 2.305 nan 8.250 nan 0.000 0.462 277 V N 1.437 121.430 119.914 0.131 0.000 2.387 277 V HA 0.530 4.650 4.120 -0.000 0.000 0.260 277 V C 0.455 176.601 176.094 0.087 0.000 1.054 277 V CA 0.153 62.509 62.300 0.094 0.000 0.967 277 V CB -0.411 31.453 31.823 0.069 0.000 1.036 277 V HN 1.121 nan 8.190 nan 0.000 0.481 300 K N -3.077 117.323 120.400 0.000 0.000 3.341 300 K HA 0.517 4.837 4.320 -0.000 0.000 0.440 300 K C 1.813 178.405 176.600 -0.014 0.000 0.450 300 K CA 3.059 59.349 56.287 0.005 0.000 1.953 300 K CB -2.456 30.060 32.500 0.027 0.000 0.480 300 K HN 2.842 nan 8.250 nan 0.000 0.387 301 I N -0.954 119.594 120.570 -0.036 0.000 5.588 301 I HA 0.163 4.333 4.170 -0.000 0.000 0.194 301 I C 0.967 177.077 176.117 -0.010 0.000 1.813 301 I CA 2.989 64.265 61.300 -0.041 0.000 1.983 301 I CB -3.201 34.774 38.000 -0.041 0.000 3.358 301 I HN 2.450 nan 8.210 nan 0.000 0.182 302 R N -0.146 120.357 120.500 0.005 0.000 2.477 302 R HA 0.978 5.318 4.340 -0.000 0.000 0.285 302 R C 0.041 176.362 176.300 0.034 0.000 1.415 302 R CA 1.111 57.222 56.100 0.017 0.000 1.446 302 R CB 0.064 30.373 30.300 0.016 0.000 1.110 302 R HN 2.702 nan 8.270 nan 0.000 0.590 303 S N -0.212 115.515 115.700 0.045 0.000 2.664 303 S HA 0.835 5.305 4.470 -0.000 0.000 0.304 303 S C 0.339 174.986 174.600 0.079 0.000 1.099 303 S CA -0.039 58.209 58.200 0.080 0.000 1.003 303 S CB 0.894 64.165 63.200 0.119 0.000 1.092 303 S HN 1.195 nan 8.310 nan 0.000 0.525 304 E N -0.311 119.945 120.200 0.094 0.000 2.200 304 E HA 0.606 4.956 4.350 -0.000 0.000 0.283 304 E C -0.347 176.310 176.600 0.094 0.000 1.015 304 E CA -0.387 56.061 56.400 0.079 0.000 0.819 304 E CB 0.304 30.046 29.700 0.070 0.000 1.081 304 E HN 1.267 nan 8.360 nan 0.000 0.397 305 E N 0.627 120.872 120.200 0.074 0.000 2.279 305 E HA 0.633 4.983 4.350 -0.000 0.000 0.252 305 E C -0.024 176.609 176.600 0.055 0.000 0.894 305 E CA -0.021 56.424 56.400 0.076 0.000 0.785 305 E CB 0.465 30.206 29.700 0.070 0.000 1.237 305 E HN 1.614 nan 8.360 nan 0.000 0.418 306 L N -0.007 121.251 121.223 0.057 0.000 2.600 306 L HA 1.003 5.343 4.340 -0.000 0.000 0.221 306 L C 1.112 178.005 176.870 0.038 0.000 1.197 306 L CA -0.015 54.851 54.840 0.044 0.000 0.838 306 L CB 0.076 42.162 42.059 0.045 0.000 1.474 306 L HN 1.324 nan 8.230 nan 0.000 0.514 307 S N -2.154 113.565 115.700 0.031 0.000 2.600 307 S HA 1.021 5.491 4.470 -0.000 0.000 0.300 307 S C -0.512 174.105 174.600 0.028 0.000 1.087 307 S CA -0.189 58.027 58.200 0.027 0.000 0.965 307 S CB 1.029 64.240 63.200 0.018 0.000 1.089 307 S HN 2.415 nan 8.310 nan 0.000 0.496 308 F N -0.577 119.389 119.950 0.027 0.000 2.576 308 F HA 1.009 5.536 4.527 -0.000 0.000 0.313 308 F C 0.118 175.928 175.800 0.017 0.000 1.078 308 F CA -0.350 57.665 58.000 0.025 0.000 0.921 308 F CB 1.084 40.104 39.000 0.033 0.000 1.232 308 F HN 1.381 nan 8.300 nan 0.000 0.459 309 T N 0.098 114.660 114.554 0.012 0.000 3.041 309 T HA 0.939 5.289 4.350 -0.000 0.000 0.321 309 T C -0.832 173.869 174.700 0.003 0.000 1.184 309 T CA 0.031 62.135 62.100 0.006 0.000 1.050 309 T CB 0.409 69.281 68.868 0.007 0.000 1.159 309 T HN 2.641 nan 8.240 nan 0.000 0.469 310 V N 0.000 119.913 119.914 -0.002 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 310 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 310 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556