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_M 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 YTSGKRSNTX GKLIWKVNXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XRSEELSF 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 0.000 176.309 176.300 0.015 0.000 0.893 31 R CA 0.000 56.110 56.100 0.017 0.000 0.921 31 R CB 0.000 30.313 30.300 0.022 0.000 0.687 32 S N 0.164 115.870 115.700 0.011 0.000 2.578 32 S HA 0.763 5.233 4.470 0.000 0.000 0.301 32 S C 0.193 174.794 174.600 0.002 0.000 1.091 32 S CA -0.622 57.577 58.200 -0.001 0.000 1.032 32 S CB 0.954 64.146 63.200 -0.012 0.000 1.064 32 S HN 0.855 nan 8.310 nan 0.000 0.508 33 I N 3.816 124.373 120.570 -0.022 0.000 2.741 33 I HA 0.136 4.306 4.170 0.000 0.000 0.288 33 I C -1.612 174.509 176.117 0.007 0.000 1.192 33 I CA -1.050 60.242 61.300 -0.013 0.000 1.426 33 I CB 0.075 37.986 38.000 -0.149 0.000 1.367 33 I HN 0.564 nan 8.210 nan 0.000 0.563 34 P HA 0.195 nan 4.420 nan 0.000 0.280 34 P C -0.959 176.402 177.300 0.103 0.000 1.244 34 P CA -0.508 62.635 63.100 0.071 0.000 0.784 34 P CB 1.590 33.338 31.700 0.079 0.000 0.913 35 L N 3.199 124.467 121.223 0.076 0.000 2.287 35 L HA 0.553 4.893 4.340 0.000 0.000 0.287 35 L C 0.479 177.398 176.870 0.082 0.000 1.022 35 L CA -0.181 54.714 54.840 0.090 0.000 0.814 35 L CB 1.063 43.154 42.059 0.053 0.000 1.217 35 L HN 0.512 nan 8.230 nan 0.000 0.420 36 G N 4.608 113.464 108.800 0.092 0.000 2.339 36 G HA2 0.531 4.491 3.960 0.000 0.000 0.287 36 G HA3 0.531 4.491 3.960 0.000 0.000 0.287 36 G C -1.083 173.851 174.900 0.056 0.000 1.163 36 G CA -0.300 44.843 45.100 0.070 0.000 0.872 36 G HN 0.440 nan 8.290 nan 0.000 0.464 37 V N 4.157 124.105 119.914 0.056 0.000 2.495 37 V HA 0.558 4.678 4.120 0.000 0.000 0.298 37 V C 0.243 176.361 176.094 0.040 0.000 1.031 37 V CA -0.695 61.623 62.300 0.029 0.000 0.871 37 V CB 1.350 33.209 31.823 0.061 0.000 0.988 37 V HN 0.750 nan 8.190 nan 0.000 0.432 38 I N 1.363 121.900 120.570 -0.055 0.000 2.545 38 I HA 0.738 4.908 4.170 0.000 0.000 0.292 38 I C -1.297 174.729 176.117 -0.151 0.000 1.040 38 I CA -0.728 60.576 61.300 0.008 0.000 1.068 38 I CB 2.295 40.307 38.000 0.021 0.000 1.251 38 I HN 0.595 nan 8.210 nan 0.000 0.424 39 H N 5.423 124.502 119.070 0.015 0.000 2.547 39 H HA 0.533 5.089 4.556 0.000 0.000 0.342 39 H C 0.184 175.519 175.328 0.012 0.000 1.048 39 H CA -0.532 55.524 56.048 0.013 0.000 1.204 39 H CB 1.019 30.788 29.762 0.012 0.000 1.493 39 H HN 0.782 nan 8.280 nan 0.000 0.511 40 N N 1.796 120.561 118.700 0.107 0.000 3.594 40 N HA -0.282 4.458 4.740 0.000 0.000 0.203 40 N C 0.331 175.872 175.510 0.053 0.000 0.298 40 N CA 1.958 55.049 53.050 0.067 0.000 2.288 40 N CB -1.219 37.307 38.487 0.065 0.000 1.381 40 N HN 0.512 nan 8.380 nan 0.000 0.377 41 S N -0.316 115.419 115.700 0.058 0.000 2.820 41 S HA 0.322 4.792 4.470 0.000 0.000 0.265 41 S C -0.164 174.468 174.600 0.052 0.000 1.043 41 S CA -0.215 58.012 58.200 0.045 0.000 1.245 41 S CB 1.616 64.835 63.200 0.032 0.000 1.187 41 S HN 0.333 nan 8.310 nan 0.000 0.673 42 V N 2.904 122.861 119.914 0.072 0.000 2.572 42 V HA 0.285 4.405 4.120 0.000 0.000 0.291 42 V C -0.005 176.146 176.094 0.094 0.000 1.039 42 V CA 0.001 62.343 62.300 0.072 0.000 1.055 42 V CB 1.053 32.915 31.823 0.065 0.000 0.969 42 V HN 0.418 nan 8.190 nan 0.000 0.482 43 L N 5.230 126.494 121.223 0.068 0.000 2.280 43 L HA 0.485 4.825 4.340 0.000 0.000 0.287 43 L C -0.276 176.634 176.870 0.067 0.000 1.023 43 L CA -0.326 54.555 54.840 0.069 0.000 0.819 43 L CB 1.213 43.300 42.059 0.048 0.000 1.212 43 L HN 0.652 nan 8.230 nan 0.000 0.420 44 Q N 3.258 123.111 119.800 0.087 0.000 2.297 44 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 44 Q C -1.150 174.891 176.000 0.068 0.000 1.045 44 Q CA -0.684 55.163 55.803 0.074 0.000 0.861 44 Q CB 3.018 31.813 28.738 0.095 0.000 1.344 44 Q HN 0.391 nan 8.270 nan 0.000 0.452 45 V N 1.167 121.114 119.914 0.055 0.000 2.349 45 V HA 0.405 4.525 4.120 0.000 0.000 0.284 45 V C 0.076 176.198 176.094 0.048 0.000 1.014 45 V CA -0.261 62.071 62.300 0.052 0.000 0.826 45 V CB 1.314 33.165 31.823 0.046 0.000 1.009 45 V HN 0.749 nan 8.190 nan 0.000 0.431 46 S N 2.678 118.408 115.700 0.051 0.000 2.788 46 S HA 0.603 5.073 4.470 0.000 0.000 0.291 46 S C 0.067 174.689 174.600 0.037 0.000 1.061 46 S CA 0.285 58.511 58.200 0.042 0.000 0.923 46 S CB 2.144 65.372 63.200 0.047 0.000 1.339 46 S HN 0.848 nan 8.310 nan 0.000 0.591 47 D N -1.422 118.995 120.400 0.028 0.000 2.979 47 D HA 0.403 5.043 4.640 0.000 0.000 0.184 47 D C 0.719 177.028 176.300 0.015 0.000 1.417 47 D CA 0.625 54.637 54.000 0.019 0.000 1.527 47 D CB 0.064 40.871 40.800 0.012 0.000 1.199 47 D HN 0.302 nan 8.370 nan 0.000 0.198 48 V N 0.026 119.947 119.914 0.011 0.000 3.071 48 V HA 0.193 4.313 4.120 0.000 0.000 0.244 48 V C 0.069 176.170 176.094 0.012 0.000 1.644 48 V CA 0.662 62.970 62.300 0.012 0.000 1.090 48 V CB 0.192 32.018 31.823 0.006 0.000 0.981 48 V HN 0.452 nan 8.190 nan 0.000 0.422 49 D N 1.023 121.428 120.400 0.009 0.000 2.619 49 D HA 0.414 5.054 4.640 0.000 0.000 0.238 49 D C 0.857 177.165 176.300 0.013 0.000 1.158 49 D CA 1.862 55.867 54.000 0.009 0.000 1.251 49 D CB -0.758 40.046 40.800 0.006 0.000 1.134 49 D HN 0.787 nan 8.370 nan 0.000 0.487 50 K N -1.805 118.605 120.400 0.016 0.000 1.175 50 K HA 0.479 4.799 4.320 0.000 0.000 0.076 50 K C 1.595 178.211 176.600 0.026 0.000 2.460 50 K CA 0.569 56.868 56.287 0.020 0.000 1.020 50 K CB -1.560 30.953 32.500 0.022 0.000 2.744 50 K HN 1.935 nan 8.250 nan 0.000 0.330 51 L N 1.688 122.929 121.223 0.030 0.000 2.573 51 L HA 0.725 5.065 4.340 0.000 0.000 0.290 51 L C 1.411 178.301 176.870 0.034 0.000 1.247 51 L CA 0.443 55.307 54.840 0.039 0.000 0.876 51 L CB -1.301 40.779 42.059 0.035 0.000 1.123 51 L HN 1.623 nan 8.230 nan 0.000 0.505 52 V N 0.852 120.791 119.914 0.042 0.000 3.211 52 V HA 0.638 4.758 4.120 0.000 0.000 0.319 52 V C 1.283 177.396 176.094 0.033 0.000 1.096 52 V CA -0.296 62.024 62.300 0.033 0.000 1.029 52 V CB 1.079 32.921 31.823 0.031 0.000 1.137 52 V HN 2.123 nan 8.190 nan 0.000 0.453 53 C N 2.563 121.878 119.300 0.025 0.000 2.612 53 C HA 0.753 5.213 4.460 0.000 0.000 0.403 53 C C 1.147 176.153 174.990 0.027 0.000 1.056 53 C CA 1.042 60.073 59.018 0.022 0.000 1.256 53 C CB -1.948 25.802 27.740 0.016 0.000 1.741 53 C HN 2.030 nan 8.230 nan 0.000 0.542 54 R N 0.438 120.959 120.500 0.035 0.000 2.621 54 R HA 0.294 4.634 4.340 0.000 0.000 0.040 54 R C 0.692 177.029 176.300 0.063 0.000 0.497 54 R CA 1.518 57.645 56.100 0.044 0.000 0.761 54 R CB -2.080 28.247 30.300 0.046 0.000 0.794 54 R HN 1.613 nan 8.270 nan 0.000 0.604 55 D N 0.081 120.514 120.400 0.055 0.000 2.378 55 D HA 0.441 5.081 4.640 0.000 0.000 0.227 55 D C 1.720 178.028 176.300 0.012 0.000 1.012 55 D CA 2.355 56.388 54.000 0.054 0.000 0.905 55 D CB -0.559 40.266 40.800 0.042 0.000 0.895 55 D HN 2.035 nan 8.370 nan 0.000 0.532 56 K N -0.668 119.742 120.400 0.016 0.000 3.807 56 K HA -0.231 4.089 4.320 0.000 0.000 0.199 56 K C 1.279 177.877 176.600 -0.003 0.000 0.845 56 K CA 0.969 57.256 56.287 0.001 0.000 0.580 56 K CB -2.200 30.289 32.500 -0.017 0.000 0.757 56 K HN 1.567 nan 8.250 nan 0.000 0.744 57 L N 0.776 121.992 121.223 -0.013 0.000 3.760 57 L HA -0.194 4.146 4.340 0.000 0.000 0.604 57 L C 0.927 177.795 176.870 -0.003 0.000 1.108 57 L CA 1.075 55.910 54.840 -0.008 0.000 0.941 57 L CB -1.136 40.920 42.059 -0.005 0.000 1.244 57 L HN 1.278 nan 8.230 nan 0.000 0.789 58 S N -2.179 113.519 115.700 -0.003 0.000 2.603 58 S HA 0.300 4.770 4.470 0.000 0.000 0.232 58 S C 0.391 174.991 174.600 -0.001 0.000 1.016 58 S CA -0.019 58.180 58.200 -0.001 0.000 0.976 58 S CB 1.126 64.326 63.200 0.000 0.000 0.921 58 S HN 0.425 nan 8.310 nan 0.000 0.516 59 S N 0.495 116.194 115.700 -0.002 0.000 2.540 59 S HA 0.441 4.911 4.470 0.000 0.000 0.275 59 S C 0.499 175.099 174.600 0.000 0.000 1.123 59 S CA -0.552 57.648 58.200 -0.001 0.000 0.907 59 S CB 1.825 65.025 63.200 -0.001 0.000 1.081 59 S HN 0.162 nan 8.310 nan 0.000 0.476 60 T N 2.076 116.631 114.554 0.002 0.000 2.946 60 T HA -0.091 4.259 4.350 0.000 0.000 0.271 60 T C 1.321 176.025 174.700 0.007 0.000 1.104 60 T CA 1.496 63.598 62.100 0.004 0.000 1.114 60 T CB -0.386 68.484 68.868 0.003 0.000 0.867 60 T HN 0.425 nan 8.240 nan 0.000 0.513 61 N N 1.351 120.054 118.700 0.004 0.000 2.573 61 N HA 0.015 4.755 4.740 0.000 0.000 0.187 61 N C 1.502 177.015 175.510 0.006 0.000 1.107 61 N CA 0.481 53.534 53.050 0.005 0.000 0.918 61 N CB -0.106 38.383 38.487 0.002 0.000 0.966 61 N HN 0.610 nan 8.380 nan 0.000 0.448 62 Q N -0.249 119.553 119.800 0.004 0.000 2.403 62 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 62 Q C -0.216 175.791 176.000 0.011 0.000 0.932 62 Q CA 0.230 56.034 55.803 0.001 0.000 0.945 62 Q CB 0.421 29.154 28.738 -0.009 0.000 1.045 62 Q HN 0.326 nan 8.270 nan 0.000 0.511 63 L N 1.132 122.368 121.223 0.022 0.000 2.309 63 L HA 0.521 4.861 4.340 0.000 0.000 0.282 63 L C -0.067 176.834 176.870 0.052 0.000 1.036 63 L CA -0.540 54.326 54.840 0.043 0.000 0.806 63 L CB 1.230 43.316 42.059 0.045 0.000 1.220 63 L HN -0.045 nan 8.230 nan 0.000 0.429 64 R N 1.374 121.917 120.500 0.071 0.000 2.584 64 R HA 0.409 4.749 4.340 0.000 0.000 0.276 64 R C -1.206 175.143 176.300 0.083 0.000 1.046 64 R CA -0.623 55.516 56.100 0.065 0.000 0.906 64 R CB 2.656 32.979 30.300 0.039 0.000 1.215 64 R HN 0.751 nan 8.270 nan 0.000 0.449 65 S N 0.783 116.525 115.700 0.071 0.000 2.489 65 S HA 0.647 5.117 4.470 0.000 0.000 0.291 65 S C -0.115 174.468 174.600 -0.028 0.000 1.151 65 S CA -0.734 57.446 58.200 -0.034 0.000 1.082 65 S CB 2.074 65.276 63.200 0.004 0.000 1.019 65 S HN 0.240 nan 8.310 nan 0.000 0.492 66 V N 1.477 121.319 119.914 -0.120 0.000 2.769 66 V HA 0.838 4.958 4.120 0.000 0.000 0.312 66 V C 0.401 176.417 176.094 -0.129 0.000 1.061 66 V CA -0.515 61.765 62.300 -0.033 0.000 0.931 66 V CB 2.334 34.135 31.823 -0.036 0.000 1.010 66 V HN 1.159 nan 8.190 nan 0.000 0.433 67 G N 3.984 112.720 108.800 -0.108 0.000 2.605 67 G HA2 0.688 4.648 3.960 0.000 0.000 0.304 67 G HA3 0.688 4.648 3.960 0.000 0.000 0.304 67 G C -1.291 173.510 174.900 -0.166 0.000 1.333 67 G CA -0.394 44.461 45.100 -0.408 0.000 0.973 67 G HN 0.538 nan 8.290 nan 0.000 0.507 68 L N 2.423 123.568 121.223 -0.130 0.000 2.329 68 L HA 0.441 4.781 4.340 0.000 0.000 0.279 68 L C -0.404 176.433 176.870 -0.056 0.000 1.014 68 L CA -1.360 53.454 54.840 -0.043 0.000 0.814 68 L CB 1.850 43.892 42.059 -0.028 0.000 1.257 68 L HN 0.380 nan 8.230 nan 0.000 0.424 69 N N 2.959 121.643 118.700 -0.026 0.000 2.525 69 N HA 0.208 4.948 4.740 0.000 0.000 0.271 69 N C 0.980 176.468 175.510 -0.037 0.000 1.194 69 N CA -0.384 52.632 53.050 -0.057 0.000 0.964 69 N CB 1.722 40.172 38.487 -0.061 0.000 1.126 69 N HN 0.601 nan 8.380 nan 0.000 0.452 70 L N 0.569 121.767 121.223 -0.041 0.000 2.083 70 L HA -0.176 4.164 4.340 0.000 0.000 0.209 70 L C 2.331 179.198 176.870 -0.005 0.000 1.083 70 L CA 1.151 55.977 54.840 -0.023 0.000 0.752 70 L CB -0.399 41.652 42.059 -0.013 0.000 0.899 70 L HN 0.704 nan 8.230 nan 0.000 0.433 71 E N 0.906 121.107 120.200 0.002 0.000 2.196 71 E HA -0.298 4.052 4.350 0.000 0.000 0.222 71 E C 1.639 178.244 176.600 0.008 0.000 1.072 71 E CA 1.743 58.147 56.400 0.006 0.000 0.902 71 E CB -0.320 29.380 29.700 0.001 0.000 0.780 71 E HN 0.507 nan 8.360 nan 0.000 0.467 72 G N -0.623 108.184 108.800 0.011 0.000 3.332 72 G HA2 -0.035 3.925 3.960 0.000 0.000 0.242 72 G HA3 -0.035 3.925 3.960 0.000 0.000 0.242 72 G C 0.561 175.465 174.900 0.007 0.000 1.276 72 G CA -0.156 44.954 45.100 0.016 0.000 0.988 72 G HN 0.170 nan 8.290 nan 0.000 0.517 73 N N -0.410 118.290 118.700 0.001 0.000 2.159 73 N HA 0.169 4.909 4.740 0.000 0.000 0.217 73 N C 1.601 177.107 175.510 -0.007 0.000 1.223 73 N CA 0.859 53.906 53.050 -0.004 0.000 0.896 73 N CB 1.525 40.007 38.487 -0.008 0.000 1.064 73 N HN 0.388 nan 8.380 nan 0.000 0.518 74 G N 0.525 109.321 108.800 -0.007 0.000 2.659 74 G HA2 -0.289 3.671 3.960 0.000 0.000 0.202 74 G HA3 -0.289 3.671 3.960 0.000 0.000 0.202 74 G C -0.005 174.884 174.900 -0.019 0.000 1.186 74 G CA -0.136 44.956 45.100 -0.013 0.000 0.783 74 G HN 0.393 nan 8.290 nan 0.000 0.521 75 V N 1.179 121.082 119.914 -0.019 0.000 2.971 75 V HA 0.264 4.384 4.120 0.000 0.000 0.289 75 V C 1.109 177.183 176.094 -0.033 0.000 1.298 75 V CA 0.151 62.436 62.300 -0.026 0.000 1.374 75 V CB -1.032 30.785 31.823 -0.010 0.000 0.823 75 V HN 2.206 nan 8.190 nan 0.000 0.473 76 A N 4.133 126.920 122.820 -0.055 0.000 2.531 76 A HA 0.471 4.791 4.320 0.000 0.000 0.236 76 A C 1.276 178.819 177.584 -0.069 0.000 1.062 76 A CA 0.414 52.410 52.037 -0.068 0.000 0.760 76 A CB -0.025 18.920 19.000 -0.092 0.000 0.995 76 A HN 1.773 nan 8.150 nan 0.000 0.501 77 T N -0.434 114.085 114.554 -0.058 0.000 3.174 77 T HA 0.182 4.532 4.350 0.000 0.000 0.269 77 T C -0.313 174.336 174.700 -0.085 0.000 1.017 77 T CA -0.302 61.777 62.100 -0.034 0.000 0.899 77 T CB -0.341 68.513 68.868 -0.025 0.000 1.077 77 T HN 0.593 nan 8.240 nan 0.000 0.552 78 D N 1.905 122.232 120.400 -0.121 0.000 2.425 78 D HA 0.125 4.765 4.640 0.000 0.000 0.247 78 D C 1.588 177.732 176.300 -0.261 0.000 1.147 78 D CA -0.303 53.611 54.000 -0.143 0.000 0.879 78 D CB 1.766 42.486 40.800 -0.134 0.000 1.179 78 D HN -0.061 nan 8.370 nan 0.000 0.456 79 V N 4.033 123.761 119.914 -0.309 0.000 2.453 79 V HA -0.217 3.903 4.120 0.000 0.000 0.252 79 V C -0.814 174.860 176.094 -0.700 0.000 1.068 79 V CA 1.640 63.635 62.300 -0.508 0.000 1.070 79 V CB -1.325 30.086 31.823 -0.687 0.000 0.664 79 V HN 0.514 nan 8.190 nan 0.000 0.461 80 P HA -0.116 nan 4.420 nan 0.000 0.213 80 P C 2.126 179.151 177.300 -0.460 0.000 1.170 80 P CA 2.259 64.994 63.100 -0.608 0.000 0.898 80 P CB -0.206 31.293 31.700 -0.335 0.000 0.787 81 S N -0.338 115.142 115.700 -0.367 0.000 2.387 81 S HA -0.036 4.434 4.470 0.000 0.000 0.226 81 S C 2.162 176.485 174.600 -0.463 0.000 1.026 81 S CA 1.007 59.007 58.200 -0.335 0.000 0.972 81 S CB -1.528 61.529 63.200 -0.238 0.000 0.814 81 S HN 0.103 nan 8.310 nan 0.000 0.477 82 A N 2.101 124.599 122.820 -0.538 0.000 1.883 82 A HA -0.103 4.217 4.320 0.000 0.000 0.217 82 A C 2.410 179.144 177.584 -1.417 0.000 1.186 82 A CA 2.228 53.797 52.037 -0.780 0.000 0.624 82 A CB -1.689 16.874 19.000 -0.729 0.000 0.822 82 A HN 0.505 nan 8.150 nan 0.000 0.444 83 T N -0.653 113.178 114.554 -1.204 0.000 2.746 83 T HA -0.120 4.230 4.350 0.000 0.000 0.267 83 T C 1.861 176.052 174.700 -0.849 0.000 1.039 83 T CA 1.646 63.056 62.100 -1.151 0.000 1.142 83 T CB -0.186 68.389 68.868 -0.489 0.000 0.866 83 T HN 0.581 nan 8.240 nan 0.000 0.444 84 K N 0.737 120.771 120.400 -0.610 0.000 2.585 84 K HA -0.001 4.319 4.320 0.000 0.000 0.194 84 K C 2.225 178.570 176.600 -0.425 0.000 1.037 84 K CA 0.672 56.713 56.287 -0.410 0.000 0.964 84 K CB 0.027 32.348 32.500 -0.299 0.000 0.787 84 K HN 0.143 nan 8.250 nan 0.000 0.488 85 R N -0.553 119.541 120.500 -0.676 0.000 2.223 85 R HA 0.039 4.379 4.340 0.000 0.000 0.198 85 R C -0.085 175.891 176.300 -0.539 0.000 0.984 85 R CA 0.016 55.737 56.100 -0.632 0.000 1.018 85 R CB 0.338 30.210 30.300 -0.712 0.000 0.945 85 R HN 0.081 nan 8.270 nan 0.000 0.479 86 W N -0.274 120.901 121.300 -0.209 0.000 2.485 86 W HA 0.679 5.339 4.660 0.000 0.000 0.364 86 W C 0.099 176.585 176.519 -0.055 0.000 1.171 86 W CA -0.949 56.335 57.345 -0.101 0.000 1.304 86 W CB 0.319 29.809 29.460 0.050 0.000 1.335 86 W HN 0.004 nan 8.180 nan 0.000 0.643 87 G N -0.101 108.846 108.800 0.246 0.000 2.673 87 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 87 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 87 G C -2.525 172.465 174.900 0.150 0.000 1.450 87 G CA -0.904 44.311 45.100 0.191 0.000 0.837 87 G HN 0.132 nan 8.290 nan 0.000 0.505 88 F N 0.662 120.735 119.950 0.205 0.000 2.408 88 F HA 0.765 5.292 4.527 0.000 0.000 0.344 88 F C 0.801 176.724 175.800 0.205 0.000 1.112 88 F CA -0.324 57.805 58.000 0.215 0.000 1.096 88 F CB 1.973 41.065 39.000 0.154 0.000 1.129 88 F HN 0.393 nan 8.300 nan 0.000 0.486 89 R N 1.365 122.129 120.500 0.439 0.000 2.707 89 R HA 0.645 4.985 4.340 0.000 0.000 0.272 89 R C -1.518 174.987 176.300 0.343 0.000 1.011 89 R CA -0.617 55.655 56.100 0.287 0.000 0.893 89 R CB 1.907 32.251 30.300 0.073 0.000 1.233 89 R HN 0.732 nan 8.270 nan 0.000 0.464 90 S N 0.266 116.085 115.700 0.197 0.000 2.607 90 S HA 0.709 5.179 4.470 0.000 0.000 0.303 90 S C 0.614 175.297 174.600 0.138 0.000 1.086 90 S CA -0.062 58.242 58.200 0.173 0.000 0.995 90 S CB 1.917 65.168 63.200 0.085 0.000 1.084 90 S HN 1.085 nan 8.310 nan 0.000 0.507 91 G N -0.468 108.428 108.800 0.160 0.000 2.175 91 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 91 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 91 G C -0.231 174.743 174.900 0.124 0.000 0.982 91 G CA -0.044 45.126 45.100 0.117 0.000 0.641 91 G HN 1.165 nan 8.290 nan 0.000 0.527 92 V N 3.159 123.187 119.914 0.189 0.000 2.349 92 V HA 0.461 4.581 4.120 0.000 0.000 0.284 92 V C -1.719 174.563 176.094 0.313 0.000 1.014 92 V CA -1.553 60.842 62.300 0.159 0.000 0.826 92 V CB 1.875 33.676 31.823 -0.037 0.000 1.009 92 V HN 0.228 nan 8.190 nan 0.000 0.431 93 P HA 0.181 nan 4.420 nan 0.000 0.265 93 P C -2.508 174.842 177.300 0.083 0.000 1.193 93 P CA -0.873 62.328 63.100 0.169 0.000 0.765 93 P CB 0.078 31.850 31.700 0.119 0.000 0.823 94 P HA 0.242 nan 4.420 nan 0.000 0.271 94 P C -0.404 176.857 177.300 -0.066 0.000 1.218 94 P CA 0.135 63.078 63.100 -0.262 0.000 0.780 94 P CB 1.132 32.396 31.700 -0.727 0.000 0.901 95 K N 0.710 121.127 120.400 0.027 0.000 2.512 95 K HA 0.634 4.954 4.320 0.000 0.000 0.263 95 K C -1.343 175.337 176.600 0.133 0.000 0.966 95 K CA -1.002 55.334 56.287 0.082 0.000 0.851 95 K CB 2.494 35.061 32.500 0.112 0.000 1.395 95 K HN 0.125 nan 8.250 nan 0.000 0.440 96 V N 1.886 121.868 119.914 0.114 0.000 2.760 96 V HA 0.475 4.595 4.120 0.000 0.000 0.309 96 V C -0.946 175.198 176.094 0.083 0.000 1.077 96 V CA -0.850 61.522 62.300 0.120 0.000 0.910 96 V CB 2.047 33.924 31.823 0.090 0.000 1.008 96 V HN 0.472 nan 8.190 nan 0.000 0.424 97 V N 4.087 124.036 119.914 0.058 0.000 2.823 97 V HA 0.585 4.705 4.120 0.000 0.000 0.312 97 V C -0.496 175.644 176.094 0.077 0.000 1.072 97 V CA -0.870 61.456 62.300 0.044 0.000 0.937 97 V CB 2.404 34.218 31.823 -0.014 0.000 1.013 97 V HN 1.001 nan 8.190 nan 0.000 0.430 98 N N 2.459 121.213 118.700 0.089 0.000 2.443 98 N HA 0.411 5.151 4.740 0.000 0.000 0.295 98 N C -1.294 174.290 175.510 0.123 0.000 1.076 98 N CA -0.405 52.690 53.050 0.075 0.000 0.919 98 N CB 1.952 40.440 38.487 0.000 0.000 1.176 98 N HN 0.649 nan 8.380 nan 0.000 0.487 99 Y N -0.773 119.506 120.300 -0.034 0.000 2.429 99 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 99 Y C 0.749 176.626 175.900 -0.038 0.000 1.004 99 Y CA -1.069 56.993 58.100 -0.063 0.000 1.075 99 Y CB 1.269 39.666 38.460 -0.105 0.000 1.214 99 Y HN 0.530 nan 8.280 nan 0.000 0.455 100 E N 2.436 122.634 120.200 -0.003 0.000 2.170 100 E HA 0.277 4.627 4.350 0.000 0.000 0.191 100 E C -0.066 176.500 176.600 -0.056 0.000 0.981 100 E CA 0.864 57.228 56.400 -0.061 0.000 0.830 100 E CB 0.291 29.989 29.700 -0.004 0.000 0.775 100 E HN 0.711 nan 8.360 nan 0.000 0.470 101 A N 0.678 123.535 122.820 0.061 0.000 2.414 101 A HA 0.703 5.023 4.320 0.000 0.000 0.306 101 A C -0.194 177.541 177.584 0.251 0.000 1.054 101 A CA -0.268 51.822 52.037 0.088 0.000 0.724 101 A CB 1.857 20.896 19.000 0.066 0.000 1.267 101 A HN 0.147 nan 8.150 nan 0.000 0.418 102 G N -0.357 108.569 108.800 0.211 0.000 3.042 102 G HA2 0.632 4.592 3.960 0.000 0.000 0.278 102 G HA3 0.632 4.592 3.960 0.000 0.000 0.278 102 G C -1.121 173.904 174.900 0.208 0.000 1.371 102 G CA -0.400 44.879 45.100 0.298 0.000 1.009 102 G HN 0.794 nan 8.290 nan 0.000 0.523 103 E N -0.796 119.573 120.200 0.280 0.000 2.238 103 E HA 0.330 4.680 4.350 0.000 0.000 0.267 103 E C -1.059 175.781 176.600 0.401 0.000 0.887 103 E CA -0.883 55.696 56.400 0.298 0.000 0.769 103 E CB 1.670 31.501 29.700 0.218 0.000 1.187 103 E HN 0.397 nan 8.360 nan 0.000 0.416 104 W N 1.955 123.362 121.300 0.177 0.000 2.257 104 W HA 0.207 4.867 4.660 0.000 0.000 0.337 104 W C 0.131 176.763 176.519 0.189 0.000 1.321 104 W CA 0.309 57.769 57.345 0.192 0.000 1.267 104 W CB 0.595 30.118 29.460 0.106 0.000 1.187 104 W HN 0.453 nan 8.180 nan 0.000 0.565 105 A N 3.320 126.374 122.820 0.389 0.000 2.291 105 A HA 0.325 4.645 4.320 0.000 0.000 0.311 105 A C 0.793 178.495 177.584 0.197 0.000 1.224 105 A CA -0.563 51.584 52.037 0.183 0.000 0.821 105 A CB 0.843 19.810 19.000 -0.056 0.000 1.172 105 A HN 0.668 nan 8.150 nan 0.000 0.494 106 E N 1.143 121.452 120.200 0.183 0.000 2.409 106 E HA -0.081 4.269 4.350 0.000 0.000 0.198 106 E C -0.454 176.281 176.600 0.224 0.000 1.024 106 E CA 0.900 57.437 56.400 0.228 0.000 0.861 106 E CB 0.044 29.853 29.700 0.182 0.000 0.788 106 E HN 0.734 nan 8.360 nan 0.000 0.521 107 N N -1.633 117.107 118.700 0.066 0.000 2.331 107 N HA 0.279 5.019 4.740 0.000 0.000 0.280 107 N C -1.377 173.933 175.510 -0.333 0.000 1.155 107 N CA -0.413 52.605 53.050 -0.053 0.000 0.822 107 N CB 1.931 40.332 38.487 -0.143 0.000 1.619 107 N HN -0.144 nan 8.380 nan 0.000 0.476 108 c N 0.472 118.773 118.600 -0.498 0.000 3.316 108 c HA 0.629 5.199 4.570 0.000 0.000 0.360 108 c C -1.785 171.680 174.090 -1.042 0.000 1.560 108 c CA -0.835 55.029 56.329 -0.775 0.000 1.229 108 c CB 0.899 43.194 42.510 -0.358 0.000 1.823 108 c HN 0.769 nan 8.230 nan 0.000 0.440 109 Y N 0.325 120.318 120.300 -0.512 0.000 2.544 109 Y HA 0.487 5.037 4.550 0.000 0.000 0.342 109 Y C -0.403 175.344 175.900 -0.254 0.000 1.062 109 Y CA -0.566 57.321 58.100 -0.355 0.000 1.023 109 Y CB 1.476 39.698 38.460 -0.396 0.000 1.308 109 Y HN 0.665 nan 8.280 nan 0.000 0.457 110 N N 2.343 121.189 118.700 0.242 0.000 2.448 110 N HA 0.550 5.290 4.740 0.000 0.000 0.279 110 N C -2.070 173.618 175.510 0.298 0.000 1.025 110 N CA -0.356 52.858 53.050 0.275 0.000 0.898 110 N CB 0.909 39.525 38.487 0.214 0.000 1.303 110 N HN 0.635 nan 8.380 nan 0.000 0.495 111 L N 2.820 124.215 121.223 0.287 0.000 2.337 111 L HA 0.409 4.749 4.340 0.000 0.000 0.269 111 L C -0.366 176.563 176.870 0.099 0.000 1.018 111 L CA -0.467 54.485 54.840 0.186 0.000 0.876 111 L CB 1.193 43.343 42.059 0.150 0.000 1.236 111 L HN 0.482 nan 8.230 nan 0.000 0.436 112 E N 5.929 126.181 120.200 0.087 0.000 2.173 112 E HA 0.392 4.742 4.350 0.000 0.000 0.249 112 E C -0.777 175.829 176.600 0.010 0.000 0.923 112 E CA -0.198 56.236 56.400 0.057 0.000 0.754 112 E CB 1.775 31.523 29.700 0.080 0.000 1.177 112 E HN 0.533 nan 8.360 nan 0.000 0.430 113 I N -0.783 119.762 120.570 -0.042 0.000 2.769 113 I HA 0.584 4.754 4.170 0.000 0.000 0.298 113 I C -0.816 175.270 176.117 -0.053 0.000 1.128 113 I CA -0.957 60.289 61.300 -0.090 0.000 1.031 113 I CB 2.226 40.058 38.000 -0.280 0.000 1.235 113 I HN -0.028 nan 8.210 nan 0.000 0.423 114 K N 3.677 124.050 120.400 -0.045 0.000 2.433 114 K HA 0.583 4.903 4.320 0.000 0.000 0.252 114 K C -1.142 175.430 176.600 -0.048 0.000 1.015 114 K CA -1.144 55.122 56.287 -0.035 0.000 0.860 114 K CB 2.356 34.845 32.500 -0.018 0.000 1.359 114 K HN 0.501 nan 8.250 nan 0.000 0.452 115 K N 0.738 121.106 120.400 -0.054 0.000 2.138 115 K HA 0.124 4.444 4.320 0.000 0.000 0.251 115 K C -1.919 174.658 176.600 -0.038 0.000 1.015 115 K CA -1.730 54.522 56.287 -0.059 0.000 0.917 115 K CB 0.194 32.653 32.500 -0.067 0.000 1.021 115 K HN 0.192 nan 8.250 nan 0.000 0.485 116 P HA -0.200 nan 4.420 nan 0.000 0.218 116 P C 0.062 177.349 177.300 -0.021 0.000 1.146 116 P CA 1.407 64.491 63.100 -0.025 0.000 0.813 116 P CB 0.053 31.738 31.700 -0.025 0.000 0.778 117 D N -2.308 118.078 120.400 -0.023 0.000 2.587 117 D HA 0.156 4.796 4.640 0.000 0.000 0.233 117 D C 1.200 177.490 176.300 -0.016 0.000 1.213 117 D CA 0.195 54.184 54.000 -0.018 0.000 0.827 117 D CB -0.156 40.632 40.800 -0.019 0.000 1.006 117 D HN 0.181 nan 8.370 nan 0.000 0.490 118 G N 1.306 110.097 108.800 -0.015 0.000 4.165 118 G HA2 -0.330 3.630 3.960 0.000 0.000 0.211 118 G HA3 -0.330 3.630 3.960 0.000 0.000 0.211 118 G C 0.363 175.255 174.900 -0.013 0.000 1.469 118 G CA -0.020 45.074 45.100 -0.011 0.000 0.964 118 G HN 0.470 nan 8.290 nan 0.000 0.613 119 S N 2.050 117.740 115.700 -0.017 0.000 4.273 119 S HA 0.114 4.584 4.470 0.000 0.000 0.512 119 S C 0.367 174.955 174.600 -0.020 0.000 1.063 119 S CA 1.363 59.551 58.200 -0.021 0.000 0.904 119 S CB 0.471 63.651 63.200 -0.032 0.000 0.778 119 S HN 0.759 nan 8.310 nan 0.000 0.467 120 E N 1.063 121.258 120.200 -0.008 0.000 2.384 120 E HA 0.128 4.478 4.350 0.000 0.000 0.266 120 E C 0.396 176.997 176.600 0.001 0.000 1.012 120 E CA -0.049 56.352 56.400 0.002 0.000 0.901 120 E CB 0.454 30.163 29.700 0.016 0.000 0.967 120 E HN 0.673 nan 8.360 nan 0.000 0.435 121 c N 4.316 122.923 118.600 0.012 0.000 2.618 121 c HA 0.279 4.849 4.570 0.000 0.000 0.264 121 c C 0.211 174.398 174.090 0.161 0.000 1.334 121 c CA -0.183 56.168 56.329 0.037 0.000 1.731 121 c CB -1.044 41.466 42.510 -0.000 0.000 1.852 121 c HN 0.477 nan 8.230 nan 0.000 0.566 122 L N 0.246 121.532 121.223 0.104 0.000 2.371 122 L HA 0.442 4.782 4.340 0.000 0.000 0.262 122 L C -2.520 174.401 176.870 0.085 0.000 1.006 122 L CA -1.810 53.087 54.840 0.095 0.000 0.818 122 L CB 1.840 43.928 42.059 0.049 0.000 1.354 122 L HN -0.255 nan 8.230 nan 0.000 0.415 123 P HA 0.115 nan 4.420 nan 0.000 0.269 123 P C -0.617 176.787 177.300 0.174 0.000 1.209 123 P CA -0.263 62.946 63.100 0.183 0.000 0.776 123 P CB 0.629 32.528 31.700 0.332 0.000 0.876 124 A N 2.634 125.526 122.820 0.120 0.000 2.492 124 A HA 0.398 4.718 4.320 0.000 0.000 0.236 124 A C 0.441 178.057 177.584 0.054 0.000 1.078 124 A CA 0.263 52.343 52.037 0.073 0.000 0.773 124 A CB -0.474 18.548 19.000 0.035 0.000 1.023 124 A HN 0.578 nan 8.150 nan 0.000 0.504 125 A N 3.328 126.116 122.820 -0.053 0.000 2.276 125 A HA 0.611 4.931 4.320 0.000 0.000 0.300 125 A C -1.500 175.898 177.584 -0.309 0.000 1.235 125 A CA -1.401 50.450 52.037 -0.310 0.000 0.867 125 A CB -0.444 18.394 19.000 -0.271 0.000 1.137 125 A HN 0.768 nan 8.150 nan 0.000 0.527 126 P HA 0.089 nan 4.420 nan 0.000 0.273 126 P C -0.491 176.676 177.300 -0.220 0.000 1.258 126 P CA -0.285 62.663 63.100 -0.253 0.000 0.802 126 P CB 0.354 31.894 31.700 -0.266 0.000 1.040 127 D N -1.468 118.845 120.400 -0.146 0.000 2.364 127 D HA 0.244 4.884 4.640 0.000 0.000 0.236 127 D C 1.665 177.882 176.300 -0.139 0.000 1.221 127 D CA 1.656 55.586 54.000 -0.117 0.000 0.891 127 D CB -0.435 40.316 40.800 -0.081 0.000 1.190 127 D HN 0.709 nan 8.370 nan 0.000 0.449 128 G N 0.075 108.809 108.800 -0.109 0.000 2.480 128 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 128 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 128 G C 0.527 175.355 174.900 -0.120 0.000 1.073 128 G CA 0.304 45.341 45.100 -0.104 0.000 0.643 128 G HN 0.520 nan 8.290 nan 0.000 0.525 129 I N 2.109 122.568 120.570 -0.185 0.000 2.329 129 I HA 0.366 4.536 4.170 0.000 0.000 0.295 129 I C 1.015 177.058 176.117 -0.123 0.000 1.109 129 I CA -0.203 60.966 61.300 -0.219 0.000 1.297 129 I CB 0.557 38.260 38.000 -0.496 0.000 1.433 129 I HN 0.139 nan 8.210 nan 0.000 0.509 130 R N 3.219 123.708 120.500 -0.018 0.000 2.797 130 R HA 0.614 4.954 4.340 0.000 0.000 0.251 130 R C 0.373 176.777 176.300 0.172 0.000 1.107 130 R CA -0.612 55.512 56.100 0.040 0.000 1.084 130 R CB 1.270 31.572 30.300 0.003 0.000 1.205 130 R HN 0.676 nan 8.270 nan 0.000 0.515 131 G N 0.300 109.204 108.800 0.172 0.000 2.539 131 G HA2 0.161 4.121 3.960 0.000 0.000 0.258 131 G HA3 0.161 4.121 3.960 0.000 0.000 0.258 131 G C -0.724 174.309 174.900 0.221 0.000 1.202 131 G CA -0.376 44.879 45.100 0.259 0.000 0.851 131 G HN 0.416 nan 8.290 nan 0.000 0.556 132 F N 2.017 122.033 119.950 0.111 0.000 2.629 132 F HA 0.208 4.735 4.527 0.000 0.000 0.369 132 F C -0.951 174.834 175.800 -0.026 0.000 1.125 132 F CA -1.171 56.859 58.000 0.051 0.000 1.330 132 F CB 1.279 40.288 39.000 0.016 0.000 1.071 132 F HN 0.252 nan 8.300 nan 0.000 0.595 133 P HA -0.033 nan 4.420 nan 0.000 0.217 133 P C -0.493 176.570 177.300 -0.394 0.000 1.154 133 P CA 1.211 64.056 63.100 -0.424 0.000 0.841 133 P CB 0.342 31.721 31.700 -0.535 0.000 0.790 134 R N -0.177 120.046 120.500 -0.462 0.000 2.310 134 R HA 0.401 4.741 4.340 0.000 0.000 0.316 134 R C -1.197 175.074 176.300 -0.049 0.000 1.004 134 R CA -0.715 55.055 56.100 -0.549 0.000 0.900 134 R CB -0.364 29.078 30.300 -1.431 0.000 1.152 134 R HN 0.055 nan 8.270 nan 0.000 0.513 135 c N 2.431 121.031 118.600 -0.000 0.000 2.340 135 c HA 0.403 4.973 4.570 0.000 0.000 0.323 135 c C 1.934 176.070 174.090 0.077 0.000 1.260 135 c CA -0.818 55.563 56.329 0.086 0.000 1.464 135 c CB 1.780 44.330 42.510 0.066 0.000 2.156 135 c HN 0.849 nan 8.230 nan 0.000 0.476 136 R N 1.730 122.310 120.500 0.133 0.000 2.062 136 R HA 0.012 4.352 4.340 0.000 0.000 0.229 136 R C -0.443 175.699 176.300 -0.263 0.000 1.128 136 R CA 1.605 57.696 56.100 -0.015 0.000 0.960 136 R CB 0.097 30.434 30.300 0.061 0.000 0.855 136 R HN 0.748 nan 8.270 nan 0.000 0.432 137 Y N -1.111 119.216 120.300 0.046 0.000 2.485 137 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 137 Y C -0.655 175.234 175.900 -0.019 0.000 0.998 137 Y CA -1.178 56.913 58.100 -0.016 0.000 1.059 137 Y CB 2.246 40.685 38.460 -0.035 0.000 1.234 137 Y HN -0.326 nan 8.280 nan 0.000 0.461 138 V N 2.046 122.015 119.914 0.092 0.000 2.735 138 V HA 0.348 4.468 4.120 0.000 0.000 0.310 138 V C -0.720 175.434 176.094 0.100 0.000 1.061 138 V CA -1.013 61.345 62.300 0.096 0.000 0.913 138 V CB 1.790 33.657 31.823 0.075 0.000 1.005 138 V HN 0.781 nan 8.190 nan 0.000 0.428 139 H N 3.204 122.373 119.070 0.166 0.000 2.539 139 H HA 0.259 4.815 4.556 0.000 0.000 0.247 139 H C -0.157 175.444 175.328 0.456 0.000 1.363 139 H CA -0.515 55.794 56.048 0.435 0.000 1.371 139 H CB 1.057 31.119 29.762 0.499 0.000 1.438 139 H HN 0.498 nan 8.280 nan 0.000 0.523 140 K N 3.163 123.835 120.400 0.453 0.000 2.095 140 K HA 0.106 4.426 4.320 0.000 0.000 0.258 140 K C -0.300 176.575 176.600 0.458 0.000 1.120 140 K CA -0.272 56.237 56.287 0.371 0.000 1.026 140 K CB 0.016 32.665 32.500 0.248 0.000 1.256 140 K HN 0.261 nan 8.250 nan 0.000 0.360 141 V N 3.464 123.661 119.914 0.472 0.000 2.352 141 V HA -0.004 4.116 4.120 0.000 0.000 0.253 141 V C 0.458 176.723 176.094 0.285 0.000 1.083 141 V CA -0.111 62.464 62.300 0.459 0.000 0.993 141 V CB 0.676 32.775 31.823 0.459 0.000 1.111 141 V HN 0.586 nan 8.190 nan 0.000 0.490 142 S N 3.821 119.679 115.700 0.263 0.000 2.585 142 S HA 0.874 5.344 4.470 0.000 0.000 0.277 142 S C 0.336 175.008 174.600 0.120 0.000 1.241 142 S CA 0.481 58.775 58.200 0.156 0.000 1.041 142 S CB 1.287 64.578 63.200 0.151 0.000 0.987 142 S HN 1.193 nan 8.310 nan 0.000 0.512 143 G N 1.367 110.195 108.800 0.045 0.000 2.367 143 G HA2 0.376 4.336 3.960 0.000 0.000 0.272 143 G HA3 0.376 4.336 3.960 0.000 0.000 0.272 143 G C -0.877 174.014 174.900 -0.016 0.000 1.271 143 G CA 0.048 45.159 45.100 0.019 0.000 0.893 143 G HN 0.892 nan 8.290 nan 0.000 0.485 144 T N -1.517 113.032 114.554 -0.009 0.000 2.900 144 T HA 0.843 5.193 4.350 0.000 0.000 0.303 144 T C -0.216 174.504 174.700 0.034 0.000 1.142 144 T CA 0.855 62.950 62.100 -0.008 0.000 1.007 144 T CB 1.491 70.351 68.868 -0.015 0.000 1.156 144 T HN 2.256 nan 8.240 nan 0.000 0.490 145 G N 2.787 111.604 108.800 0.029 0.000 2.523 145 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 145 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 145 G C -3.357 171.526 174.900 -0.029 0.000 1.450 145 G CA -0.929 44.203 45.100 0.052 0.000 0.790 145 G HN 0.611 nan 8.290 nan 0.000 0.496 146 P HA 0.400 nan 4.420 nan 0.000 0.274 146 P C -0.444 176.719 177.300 -0.227 0.000 1.231 146 P CA -0.304 62.733 63.100 -0.105 0.000 0.790 146 P CB 1.306 32.965 31.700 -0.067 0.000 0.951 147 c N 1.946 120.353 118.600 -0.322 0.000 3.002 147 c HA 0.478 5.048 4.570 0.000 0.000 0.248 147 c C 0.950 174.839 174.090 -0.334 0.000 1.153 147 c CA -0.691 55.247 56.329 -0.652 0.000 1.502 147 c CB -0.413 41.555 42.510 -0.903 0.000 1.805 147 c HN 0.610 nan 8.230 nan 0.000 0.450 148 A N 1.924 124.647 122.820 -0.161 0.000 3.052 148 A HA 0.591 4.911 4.320 0.000 0.000 0.266 148 A C 0.778 178.412 177.584 0.083 0.000 1.855 148 A CA 0.619 52.640 52.037 -0.026 0.000 1.473 148 A CB -0.767 18.237 19.000 0.007 0.000 1.038 148 A HN 1.299 nan 8.150 nan 0.000 0.619 149 G N 0.167 109.024 108.800 0.095 0.000 2.433 149 G HA2 0.358 4.318 3.960 0.000 0.000 0.306 149 G HA3 0.358 4.318 3.960 0.000 0.000 0.306 149 G C -0.478 174.548 174.900 0.211 0.000 1.627 149 G CA -0.541 44.709 45.100 0.251 0.000 0.893 149 G HN 0.095 nan 8.290 nan 0.000 0.648 150 D N 0.079 120.518 120.400 0.065 0.000 2.277 150 D HA 0.155 4.795 4.640 0.000 0.000 0.208 150 D C 0.436 176.418 176.300 -0.530 0.000 0.962 150 D CA 1.335 55.184 54.000 -0.251 0.000 0.865 150 D CB 0.168 40.754 40.800 -0.357 0.000 0.939 150 D HN 0.320 nan 8.370 nan 0.000 0.510 151 F N -0.903 119.153 119.950 0.176 0.000 2.664 151 F HA 0.594 5.121 4.527 0.000 0.000 0.317 151 F C -0.702 174.946 175.800 -0.253 0.000 1.108 151 F CA -1.502 56.435 58.000 -0.105 0.000 0.957 151 F CB 1.647 40.446 39.000 -0.335 0.000 1.365 151 F HN -0.360 nan 8.300 nan 0.000 0.475 152 A N 1.483 124.006 122.820 -0.496 0.000 2.319 152 A HA 0.800 5.120 4.320 0.000 0.000 0.310 152 A C -1.614 175.620 177.584 -0.584 0.000 1.152 152 A CA -0.346 51.269 52.037 -0.702 0.000 0.783 152 A CB 0.258 18.518 19.000 -1.232 0.000 1.184 152 A HN 0.524 nan 8.150 nan 0.000 0.474 153 F N 0.648 120.524 119.950 -0.123 0.000 2.525 153 F HA 0.455 4.982 4.527 0.000 0.000 0.346 153 F C 0.894 176.903 175.800 0.348 0.000 1.072 153 F CA -0.506 57.553 58.000 0.098 0.000 1.033 153 F CB 0.865 39.912 39.000 0.078 0.000 1.324 153 F HN 0.588 nan 8.300 nan 0.000 0.491 154 H N 1.196 120.581 119.070 0.525 0.000 2.517 154 H HA 0.262 4.818 4.556 0.000 0.000 0.317 154 H C -0.202 175.218 175.328 0.152 0.000 1.080 154 H CA -0.188 56.025 56.048 0.275 0.000 1.301 154 H CB 1.298 30.952 29.762 -0.180 0.000 1.425 154 H HN 0.545 nan 8.280 nan 0.000 0.471 155 K N 3.607 124.006 120.400 -0.001 0.000 2.504 155 K HA 0.043 4.363 4.320 0.000 0.000 0.199 155 K C 0.139 176.778 176.600 0.064 0.000 1.028 155 K CA 0.322 56.626 56.287 0.028 0.000 1.164 155 K CB 0.525 33.000 32.500 -0.041 0.000 0.877 155 K HN 0.663 nan 8.250 nan 0.000 0.508 156 E N -1.078 119.268 120.200 0.243 0.000 2.702 156 E HA 0.102 4.452 4.350 0.000 0.000 0.225 156 E C 0.623 177.259 176.600 0.060 0.000 0.942 156 E CA 0.129 56.615 56.400 0.143 0.000 1.210 156 E CB 1.446 31.240 29.700 0.157 0.000 1.143 156 E HN 0.328 nan 8.360 nan 0.000 0.544 157 G N 1.510 110.337 108.800 0.045 0.000 2.232 157 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 157 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 157 G C 0.605 175.236 174.900 -0.448 0.000 0.996 157 G CA -0.178 44.823 45.100 -0.165 0.000 0.626 157 G HN 0.471 nan 8.290 nan 0.000 0.509 158 A N -0.038 122.438 122.820 -0.573 0.000 2.492 158 A HA 0.626 4.946 4.320 0.000 0.000 0.236 158 A C 0.189 177.272 177.584 -0.835 0.000 1.078 158 A CA 0.486 52.040 52.037 -0.804 0.000 0.773 158 A CB 0.123 18.398 19.000 -1.208 0.000 1.023 158 A HN 0.701 nan 8.150 nan 0.000 0.504 159 F N -1.081 118.636 119.950 -0.388 0.000 2.411 159 F HA 0.558 5.085 4.527 0.000 0.000 0.324 159 F C -0.190 175.377 175.800 -0.389 0.000 1.086 159 F CA -0.172 57.688 58.000 -0.233 0.000 1.028 159 F CB 1.121 40.082 39.000 -0.064 0.000 1.284 159 F HN 0.387 nan 8.300 nan 0.000 0.501 160 F N 2.315 122.350 119.950 0.142 0.000 2.334 160 F HA 0.381 4.908 4.527 0.000 0.000 0.367 160 F C -0.358 175.455 175.800 0.023 0.000 1.115 160 F CA -0.655 57.321 58.000 -0.039 0.000 1.116 160 F CB 0.325 39.108 39.000 -0.361 0.000 1.230 160 F HN 0.005 nan 8.300 nan 0.000 0.484 161 L N 5.079 126.384 121.223 0.136 0.000 2.385 161 L HA 0.249 4.589 4.340 0.000 0.000 0.281 161 L C -0.553 176.532 176.870 0.358 0.000 1.106 161 L CA -0.351 54.660 54.840 0.285 0.000 0.856 161 L CB -0.290 41.883 42.059 0.191 0.000 1.186 161 L HN 0.498 nan 8.230 nan 0.000 0.453 162 Y N 0.393 121.010 120.300 0.529 0.000 2.545 162 Y HA 0.137 4.687 4.550 0.000 0.000 0.324 162 Y C 0.738 176.821 175.900 0.305 0.000 1.220 162 Y CA -1.308 57.050 58.100 0.430 0.000 1.290 162 Y CB 0.384 39.005 38.460 0.269 0.000 1.355 162 Y HN 0.505 nan 8.280 nan 0.000 0.516 163 D N 1.442 122.006 120.400 0.274 0.000 3.757 163 D HA -0.184 4.456 4.640 0.000 0.000 0.272 163 D C 0.487 176.718 176.300 -0.115 0.000 1.541 163 D CA 0.916 54.912 54.000 -0.006 0.000 1.161 163 D CB -0.304 40.485 40.800 -0.018 0.000 1.224 163 D HN 0.661 nan 8.370 nan 0.000 0.658 164 R N 0.302 120.571 120.500 -0.385 0.000 4.016 164 R HA -0.205 4.135 4.340 0.000 0.000 0.385 164 R C -0.288 175.719 176.300 -0.488 0.000 1.158 164 R CA 0.948 56.560 56.100 -0.813 0.000 1.117 164 R CB -1.380 28.635 30.300 -0.474 0.000 1.635 164 R HN 0.479 nan 8.270 nan 0.000 0.560 165 L N -0.140 121.067 121.223 -0.028 0.000 2.385 165 L HA 0.716 5.056 4.340 0.000 0.000 0.273 165 L C -0.024 177.127 176.870 0.468 0.000 0.990 165 L CA -0.799 54.145 54.840 0.173 0.000 0.821 165 L CB 2.027 44.139 42.059 0.088 0.000 1.279 165 L HN 0.039 nan 8.230 nan 0.000 0.412 166 A N 2.102 125.162 122.820 0.400 0.000 2.305 166 A HA 0.750 5.070 4.320 0.000 0.000 0.322 166 A C -0.334 177.451 177.584 0.335 0.000 1.187 166 A CA -0.332 51.913 52.037 0.346 0.000 0.825 166 A CB 1.677 20.676 19.000 -0.001 0.000 1.164 166 A HN 0.612 nan 8.150 nan 0.000 0.498 167 S N -0.016 115.988 115.700 0.506 0.000 2.638 167 S HA 0.602 5.072 4.470 0.000 0.000 0.302 167 S C 0.743 175.648 174.600 0.507 0.000 1.096 167 S CA 0.241 58.695 58.200 0.423 0.000 0.953 167 S CB 1.296 64.714 63.200 0.363 0.000 1.107 167 S HN 1.139 nan 8.310 nan 0.000 0.503 168 T N 0.070 114.806 114.554 0.303 0.000 3.206 168 T HA 0.464 4.814 4.350 0.000 0.000 0.253 168 T C -0.026 174.644 174.700 -0.050 0.000 1.042 168 T CA -0.238 62.018 62.100 0.260 0.000 0.931 168 T CB -0.567 68.463 68.868 0.269 0.000 1.029 168 T HN 0.341 nan 8.240 nan 0.000 0.564 169 V N 1.147 120.865 119.914 -0.327 0.000 3.147 169 V HA 0.505 4.625 4.120 0.000 0.000 0.306 169 V C -0.710 174.591 176.094 -1.322 0.000 1.209 169 V CA -1.523 60.182 62.300 -0.992 0.000 1.023 169 V CB 2.427 33.538 31.823 -1.186 0.000 1.059 169 V HN 0.397 nan 8.190 nan 0.000 0.435 170 I N 1.130 120.792 120.570 -1.512 0.000 2.353 170 I HA 0.536 4.706 4.170 0.000 0.000 0.293 170 I C -1.032 174.617 176.117 -0.780 0.000 0.992 170 I CA -0.519 60.029 61.300 -1.252 0.000 1.268 170 I CB 0.616 37.821 38.000 -1.325 0.000 1.387 170 I HN 0.489 nan 8.210 nan 0.000 0.478 171 Y N 3.621 123.776 120.300 -0.241 0.000 2.403 171 Y HA 0.430 4.980 4.550 0.000 0.000 0.323 171 Y C 0.753 176.633 175.900 -0.034 0.000 1.226 171 Y CA -0.731 57.284 58.100 -0.142 0.000 1.235 171 Y CB 0.889 39.226 38.460 -0.207 0.000 1.248 171 Y HN 0.514 nan 8.280 nan 0.000 0.489 172 R N 0.803 121.401 120.500 0.163 0.000 2.489 172 R HA 0.178 4.518 4.340 0.000 0.000 0.287 172 R C 0.837 177.222 176.300 0.143 0.000 1.053 172 R CA 0.870 57.039 56.100 0.115 0.000 1.036 172 R CB -0.090 30.266 30.300 0.093 0.000 0.966 172 R HN 1.050 nan 8.270 nan 0.000 0.432 173 G N 3.136 112.023 108.800 0.145 0.000 2.361 173 G HA2 -0.296 3.664 3.960 0.000 0.000 0.294 173 G HA3 -0.296 3.664 3.960 0.000 0.000 0.294 173 G C 0.037 175.050 174.900 0.188 0.000 1.004 173 G CA 1.201 46.394 45.100 0.156 0.000 0.870 173 G HN 0.665 nan 8.290 nan 0.000 0.510 174 T N 0.125 114.838 114.554 0.265 0.000 2.809 174 T HA 0.612 4.962 4.350 0.000 0.000 0.284 174 T C 0.716 175.675 174.700 0.431 0.000 0.992 174 T CA 0.474 62.767 62.100 0.321 0.000 0.957 174 T CB 0.829 69.906 68.868 0.347 0.000 0.942 174 T HN 0.915 nan 8.240 nan 0.000 0.439 175 T N 3.897 118.640 114.554 0.314 0.000 2.916 175 T HA 0.520 4.870 4.350 0.000 0.000 0.303 175 T C -0.131 174.725 174.700 0.260 0.000 1.025 175 T CA -0.449 61.789 62.100 0.229 0.000 1.142 175 T CB -0.326 68.628 68.868 0.143 0.000 0.947 175 T HN 0.602 nan 8.240 nan 0.000 0.544 176 F N -0.167 119.782 119.950 -0.002 0.000 2.675 176 F HA 0.911 5.438 4.527 0.000 0.000 0.324 176 F C -0.812 174.846 175.800 -0.236 0.000 1.106 176 F CA -1.881 55.992 58.000 -0.213 0.000 0.970 176 F CB 1.066 39.772 39.000 -0.490 0.000 1.385 176 F HN 0.829 nan 8.300 nan 0.000 0.489 177 A N 0.366 123.059 122.820 -0.212 0.000 2.435 177 A HA 0.612 4.932 4.320 0.000 0.000 0.304 177 A C -1.305 176.262 177.584 -0.029 0.000 1.064 177 A CA -0.809 50.975 52.037 -0.422 0.000 0.727 177 A CB 1.238 19.515 19.000 -1.205 0.000 1.284 177 A HN 0.816 nan 8.150 nan 0.000 0.415 178 E N 0.330 120.570 120.200 0.067 0.000 2.223 178 E HA 0.481 4.831 4.350 0.000 0.000 0.282 178 E C 0.225 176.772 176.600 -0.088 0.000 1.046 178 E CA 0.244 56.674 56.400 0.050 0.000 0.857 178 E CB 1.259 31.096 29.700 0.228 0.000 1.055 178 E HN 0.874 nan 8.360 nan 0.000 0.409 179 G N 1.203 109.916 108.800 -0.144 0.000 2.703 179 G HA2 0.446 4.406 3.960 0.000 0.000 0.294 179 G HA3 0.446 4.406 3.960 0.000 0.000 0.294 179 G C -0.978 173.877 174.900 -0.075 0.000 1.451 179 G CA -0.623 44.402 45.100 -0.126 0.000 0.869 179 G HN 0.424 nan 8.290 nan 0.000 0.516 180 V N -1.473 118.404 119.914 -0.062 0.000 2.994 180 V HA 0.922 5.042 4.120 0.000 0.000 0.318 180 V C -0.360 175.675 176.094 -0.098 0.000 1.085 180 V CA -1.033 61.283 62.300 0.027 0.000 0.998 180 V CB 1.650 33.478 31.823 0.008 0.000 1.063 180 V HN 0.698 nan 8.190 nan 0.000 0.447 181 V N 1.720 121.559 119.914 -0.125 0.000 2.715 181 V HA 0.935 5.055 4.120 0.000 0.000 0.310 181 V C 0.367 176.253 176.094 -0.346 0.000 1.054 181 V CA 0.189 62.291 62.300 -0.330 0.000 0.928 181 V CB 1.680 33.201 31.823 -0.504 0.000 1.007 181 V HN 1.485 nan 8.190 nan 0.000 0.437 182 A N 3.425 125.983 122.820 -0.438 0.000 2.435 182 A HA 0.928 5.248 4.320 0.000 0.000 0.304 182 A C -1.467 175.803 177.584 -0.523 0.000 1.064 182 A CA -0.426 51.407 52.037 -0.340 0.000 0.727 182 A CB 1.277 20.205 19.000 -0.120 0.000 1.284 182 A HN 0.603 nan 8.150 nan 0.000 0.415 183 F N 1.757 121.717 119.950 0.017 0.000 2.427 183 F HA 0.562 5.089 4.527 0.000 0.000 0.348 183 F C 0.097 175.906 175.800 0.016 0.000 1.125 183 F CA -0.371 57.639 58.000 0.017 0.000 0.989 183 F CB 1.317 40.326 39.000 0.014 0.000 1.165 183 F HN 0.368 nan 8.300 nan 0.000 0.442 184 L N 3.928 125.236 121.223 0.142 0.000 2.376 184 L HA 0.626 4.966 4.340 0.000 0.000 0.267 184 L C -0.488 176.426 176.870 0.073 0.000 1.035 184 L CA -1.163 53.728 54.840 0.085 0.000 0.800 184 L CB 2.360 44.445 42.059 0.044 0.000 1.290 184 L HN 0.592 nan 8.230 nan 0.000 0.462 185 I N 1.663 122.254 120.570 0.035 0.000 2.649 185 I HA 0.269 4.439 4.170 0.000 0.000 0.275 185 I C -0.619 175.481 176.117 -0.028 0.000 1.153 185 I CA -0.381 60.925 61.300 0.010 0.000 1.069 185 I CB 0.669 38.673 38.000 0.006 0.000 1.227 185 I HN 0.460 nan 8.210 nan 0.000 0.505 186 L N 7.044 128.255 121.223 -0.020 0.000 2.473 186 L HA 0.338 4.678 4.340 0.000 0.000 0.265 186 L C -2.020 174.810 176.870 -0.066 0.000 1.243 186 L CA -1.355 53.463 54.840 -0.037 0.000 0.822 186 L CB -0.291 41.760 42.059 -0.014 0.000 1.101 186 L HN 0.381 nan 8.230 nan 0.000 0.507 187 P HA 0.230 nan 4.420 nan 0.000 0.278 187 P C -0.764 176.514 177.300 -0.037 0.000 1.266 187 P CA -0.445 62.609 63.100 -0.078 0.000 0.807 187 P CB 0.370 32.028 31.700 -0.071 0.000 1.094 188 Q N -0.519 119.265 119.800 -0.027 0.000 2.432 188 Q HA 0.506 4.846 4.340 0.000 0.000 0.264 188 Q C 0.058 176.054 176.000 -0.006 0.000 1.035 188 Q CA 0.441 56.237 55.803 -0.012 0.000 0.908 188 Q CB -0.340 28.394 28.738 -0.006 0.000 1.280 188 Q HN 0.784 nan 8.270 nan 0.000 0.455 215 S N -0.113 115.578 115.700 -0.014 0.000 2.745 215 S HA 0.822 5.292 4.470 0.000 0.000 0.306 215 S C -0.575 173.982 174.600 -0.072 0.000 1.137 215 S CA 0.218 58.394 58.200 -0.040 0.000 0.900 215 S CB 1.559 64.746 63.200 -0.021 0.000 1.176 215 S HN 2.145 nan 8.310 nan 0.000 0.520 216 T N 0.283 114.772 114.554 -0.108 0.000 3.011 216 T HA 0.565 4.915 4.350 0.000 0.000 0.303 216 T C -0.599 174.078 174.700 -0.039 0.000 0.997 216 T CA -0.719 61.325 62.100 -0.094 0.000 1.007 216 T CB 0.710 69.476 68.868 -0.170 0.000 1.017 216 T HN 0.704 nan 8.240 nan 0.000 0.443 217 T N 1.364 115.919 114.554 0.002 0.000 2.829 217 T HA 0.728 5.078 4.350 0.000 0.000 0.282 217 T C -0.119 174.606 174.700 0.042 0.000 0.990 217 T CA -0.904 61.217 62.100 0.034 0.000 1.028 217 T CB 0.498 69.397 68.868 0.051 0.000 0.951 217 T HN 0.703 nan 8.240 nan 0.000 0.460 218 I N 3.509 124.096 120.570 0.030 0.000 2.382 218 I HA 0.382 4.552 4.170 0.000 0.000 0.286 218 I C 0.519 176.640 176.117 0.006 0.000 1.002 218 I CA -1.044 60.252 61.300 -0.008 0.000 1.135 218 I CB 1.475 39.378 38.000 -0.162 0.000 1.288 218 I HN 0.531 nan 8.210 nan 0.000 0.448 219 R N 5.587 126.100 120.500 0.022 0.000 2.457 219 R HA 0.631 4.971 4.340 0.000 0.000 0.284 219 R C -1.458 174.833 176.300 -0.015 0.000 1.024 219 R CA -0.631 55.529 56.100 0.099 0.000 1.025 219 R CB 1.201 31.564 30.300 0.106 0.000 1.063 219 R HN 0.397 nan 8.270 nan 0.000 0.493 220 Y N -0.328 120.185 120.300 0.355 0.000 2.605 220 Y HA 0.301 4.851 4.550 0.000 0.000 0.343 220 Y C 0.092 176.176 175.900 0.308 0.000 1.036 220 Y CA -1.075 57.263 58.100 0.397 0.000 1.065 220 Y CB 1.887 40.614 38.460 0.445 0.000 1.288 220 Y HN 0.239 nan 8.280 nan 0.000 0.481 221 Q N 1.039 121.096 119.800 0.429 0.000 2.365 221 Q HA 0.859 5.199 4.340 0.000 0.000 0.269 221 Q C -1.226 174.865 176.000 0.152 0.000 1.061 221 Q CA -0.899 55.032 55.803 0.213 0.000 0.816 221 Q CB 2.779 31.528 28.738 0.019 0.000 1.325 221 Q HN 0.832 nan 8.270 nan 0.000 0.446 222 A N 1.010 123.862 122.820 0.053 0.000 2.556 222 A HA 0.874 5.194 4.320 0.000 0.000 0.294 222 A C -0.814 176.714 177.584 -0.093 0.000 1.091 222 A CA -0.527 51.440 52.037 -0.117 0.000 0.704 222 A CB 1.899 20.726 19.000 -0.289 0.000 1.300 222 A HN 0.690 nan 8.150 nan 0.000 0.406 223 T N -2.147 112.322 114.554 -0.142 0.000 2.909 223 T HA 0.631 4.981 4.350 0.000 0.000 0.299 223 T C 0.466 175.126 174.700 -0.066 0.000 1.073 223 T CA 0.190 62.246 62.100 -0.072 0.000 0.999 223 T CB 1.194 70.022 68.868 -0.068 0.000 1.098 223 T HN 2.586 nan 8.240 nan 0.000 0.477 224 G N 1.842 110.634 108.800 -0.014 0.000 2.363 224 G HA2 -0.253 3.707 3.960 0.000 0.000 0.286 224 G HA3 -0.253 3.707 3.960 0.000 0.000 0.286 224 G C 0.131 175.047 174.900 0.026 0.000 0.975 224 G CA 0.302 45.402 45.100 0.000 0.000 1.309 224 G HN 0.944 nan 8.290 nan 0.000 0.491 225 F N 1.212 121.128 119.950 -0.058 0.000 2.051 225 F HA 0.050 4.577 4.527 0.000 0.000 0.296 225 F C 2.372 178.219 175.800 0.080 0.000 1.122 225 F CA 2.920 60.922 58.000 0.003 0.000 1.201 225 F CB -0.577 38.472 39.000 0.082 0.000 0.978 225 F HN 0.296 nan 8.300 nan 0.000 0.472 226 G N -0.741 108.101 108.800 0.069 0.000 2.421 226 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 226 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 226 G C 0.826 175.700 174.900 -0.043 0.000 1.143 226 G CA 0.830 45.931 45.100 0.002 0.000 0.784 226 G HN 0.554 nan 8.290 nan 0.000 0.541 227 T N -1.157 113.379 114.554 -0.030 0.000 2.663 227 T HA 0.033 4.383 4.350 0.000 0.000 0.325 227 T C 1.312 175.987 174.700 -0.042 0.000 1.059 227 T CA 0.249 62.332 62.100 -0.029 0.000 1.039 227 T CB 0.606 69.459 68.868 -0.024 0.000 0.996 227 T HN 0.074 nan 8.240 nan 0.000 0.539 228 N N 0.706 119.388 118.700 -0.031 0.000 2.368 228 N HA 0.041 4.781 4.740 0.000 0.000 0.176 228 N C 1.123 176.620 175.510 -0.023 0.000 1.021 228 N CA 1.074 54.105 53.050 -0.031 0.000 0.888 228 N CB -0.229 38.243 38.487 -0.026 0.000 0.995 228 N HN 0.958 nan 8.380 nan 0.000 0.437 229 E N 1.689 121.877 120.200 -0.020 0.000 2.232 229 E HA 0.390 4.740 4.350 0.000 0.000 0.296 229 E C 0.237 176.824 176.600 -0.021 0.000 1.372 229 E CA -0.355 56.037 56.400 -0.015 0.000 1.527 229 E CB -0.585 29.108 29.700 -0.013 0.000 1.424 229 E HN -0.025 nan 8.360 nan 0.000 0.485 230 V N 0.331 120.232 119.914 -0.020 0.000 3.214 230 V HA 0.497 4.617 4.120 0.000 0.000 0.306 230 V C 0.395 176.459 176.094 -0.050 0.000 1.078 230 V CA -0.634 61.630 62.300 -0.061 0.000 1.077 230 V CB 1.541 33.332 31.823 -0.054 0.000 1.121 230 V HN 0.703 nan 8.190 nan 0.000 0.468 231 E N 0.227 120.337 120.200 -0.149 0.000 2.263 231 E HA 0.470 4.820 4.350 0.000 0.000 0.268 231 E C -2.009 174.477 176.600 -0.190 0.000 0.884 231 E CA -0.469 55.887 56.400 -0.073 0.000 0.766 231 E CB 2.093 31.768 29.700 -0.040 0.000 1.196 231 E HN 0.618 nan 8.360 nan 0.000 0.416 232 Y N 2.436 122.795 120.300 0.099 0.000 2.341 232 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 232 Y C -0.157 175.864 175.900 0.202 0.000 0.965 232 Y CA -0.633 57.560 58.100 0.154 0.000 1.108 232 Y CB 1.135 39.675 38.460 0.133 0.000 1.180 232 Y HN 0.259 nan 8.280 nan 0.000 0.458 233 L N 3.571 125.016 121.223 0.370 0.000 2.322 233 L HA 0.498 4.838 4.340 0.000 0.000 0.269 233 L C -1.134 176.079 176.870 0.571 0.000 1.012 233 L CA -1.142 53.919 54.840 0.367 0.000 0.815 233 L CB 1.880 44.039 42.059 0.166 0.000 1.295 233 L HN 0.488 nan 8.230 nan 0.000 0.438 234 F N 1.824 121.967 119.950 0.322 0.000 2.375 234 F HA 0.316 4.843 4.527 0.000 0.000 0.361 234 F C 0.131 176.017 175.800 0.143 0.000 1.117 234 F CA -0.978 57.120 58.000 0.163 0.000 1.037 234 F CB 0.984 40.006 39.000 0.036 0.000 1.192 234 F HN 0.457 nan 8.300 nan 0.000 0.452 235 E N 5.248 125.356 120.200 -0.153 0.000 2.299 235 E HA 0.332 4.682 4.350 0.000 0.000 0.272 235 E C -0.582 175.511 176.600 -0.844 0.000 1.043 235 E CA -0.270 55.919 56.400 -0.351 0.000 0.895 235 E CB 0.974 30.670 29.700 -0.006 0.000 1.011 235 E HN 0.670 nan 8.360 nan 0.000 0.432 236 V N 3.749 123.161 119.914 -0.837 0.000 2.943 236 V HA 0.100 4.220 4.120 0.000 0.000 0.211 236 V C 1.084 176.947 176.094 -0.385 0.000 1.187 236 V CA 1.096 63.039 62.300 -0.594 0.000 1.278 236 V CB -0.868 30.645 31.823 -0.516 0.000 1.008 236 V HN 0.895 nan 8.190 nan 0.000 0.509 237 D N 0.012 120.165 120.400 -0.412 0.000 2.393 237 D HA 0.070 4.710 4.640 0.000 0.000 0.246 237 D C 0.999 177.103 176.300 -0.327 0.000 1.275 237 D CA 0.278 54.097 54.000 -0.301 0.000 0.979 237 D CB -0.278 40.350 40.800 -0.286 0.000 1.101 237 D HN 0.388 nan 8.370 nan 0.000 0.505 238 N N -1.539 117.052 118.700 -0.181 0.000 2.443 238 N HA -0.044 4.696 4.740 0.000 0.000 0.184 238 N C 0.766 176.219 175.510 -0.096 0.000 1.037 238 N CA 0.993 53.981 53.050 -0.103 0.000 0.896 238 N CB -0.189 38.276 38.487 -0.036 0.000 0.959 238 N HN 0.516 nan 8.380 nan 0.000 0.442 239 L N -0.933 120.178 121.223 -0.185 0.000 3.429 239 L HA 0.282 4.622 4.340 0.000 0.000 0.311 239 L C -0.331 176.461 176.870 -0.131 0.000 1.274 239 L CA -0.270 54.535 54.840 -0.059 0.000 1.037 239 L CB 0.680 42.725 42.059 -0.025 0.000 1.433 239 L HN 0.031 nan 8.230 nan 0.000 0.614 240 T N -3.122 111.128 114.554 -0.507 0.000 2.933 240 T HA 0.712 5.062 4.350 0.000 0.000 0.305 240 T C -1.116 173.120 174.700 -0.773 0.000 1.092 240 T CA -0.434 61.423 62.100 -0.405 0.000 1.008 240 T CB 2.304 70.996 68.868 -0.294 0.000 1.102 240 T HN -0.025 nan 8.240 nan 0.000 0.469 241 Y N 0.107 120.348 120.300 -0.100 0.000 2.655 241 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 241 Y C -0.746 175.136 175.900 -0.031 0.000 1.154 241 Y CA -1.287 56.755 58.100 -0.098 0.000 1.055 241 Y CB 1.977 40.420 38.460 -0.028 0.000 1.295 241 Y HN 0.672 nan 8.280 nan 0.000 0.465 242 V N 0.840 120.878 119.914 0.205 0.000 2.709 242 V HA 0.354 4.474 4.120 0.000 0.000 0.308 242 V C -0.726 175.520 176.094 0.253 0.000 1.062 242 V CA -1.264 61.160 62.300 0.206 0.000 0.901 242 V CB 1.773 33.727 31.823 0.218 0.000 1.003 242 V HN 0.690 nan 8.190 nan 0.000 0.425 243 Q N 2.606 122.532 119.800 0.211 0.000 2.332 243 Q HA 0.408 4.748 4.340 0.000 0.000 0.263 243 Q C -0.822 175.340 176.000 0.270 0.000 0.979 243 Q CA -0.096 55.843 55.803 0.227 0.000 0.885 243 Q CB 1.209 30.058 28.738 0.184 0.000 1.218 243 Q HN 0.547 nan 8.270 nan 0.000 0.405 244 L N 2.622 124.032 121.223 0.311 0.000 2.261 244 L HA 0.166 4.506 4.340 0.000 0.000 0.289 244 L C 0.743 177.824 176.870 0.352 0.000 1.059 244 L CA -0.079 54.981 54.840 0.367 0.000 0.816 244 L CB 0.886 43.145 42.059 0.333 0.000 1.191 244 L HN 0.783 nan 8.230 nan 0.000 0.431 245 E N 3.338 123.837 120.200 0.498 0.000 2.368 245 E HA 0.271 4.621 4.350 0.000 0.000 0.283 245 E C 0.927 177.493 176.600 -0.057 0.000 1.476 245 E CA 0.516 57.001 56.400 0.143 0.000 1.786 245 E CB 0.508 30.218 29.700 0.016 0.000 1.518 245 E HN 0.830 nan 8.360 nan 0.000 0.456 246 S N 0.030 115.756 115.700 0.044 0.000 4.155 246 S HA -0.394 4.076 4.470 0.000 0.000 0.538 246 S C 1.819 176.344 174.600 -0.126 0.000 1.768 246 S CA 3.743 61.912 58.200 -0.052 0.000 4.139 246 S CB -1.612 61.522 63.200 -0.110 0.000 0.908 246 S HN 2.291 nan 8.310 nan 0.000 0.461 247 R N 0.343 120.696 120.500 -0.245 0.000 4.740 247 R HA 0.124 4.464 4.340 0.000 0.000 0.159 247 R C -0.251 175.715 176.300 -0.557 0.000 0.276 247 R CA 1.795 57.693 56.100 -0.337 0.000 0.914 247 R CB -2.160 27.921 30.300 -0.365 0.000 0.942 247 R HN 0.598 nan 8.270 nan 0.000 0.261 248 F N 1.327 121.165 119.950 -0.187 0.000 3.361 248 F HA 0.200 4.727 4.527 0.000 0.000 0.390 248 F C 0.784 176.516 175.800 -0.114 0.000 1.251 248 F CA -0.376 57.480 58.000 -0.240 0.000 1.260 248 F CB 1.463 40.360 39.000 -0.171 0.000 1.847 248 F HN 0.580 nan 8.300 nan 0.000 0.673 249 T N 0.891 115.503 114.554 0.097 0.000 2.908 249 T HA 0.074 4.424 4.350 0.000 0.000 0.325 249 T C -1.820 172.914 174.700 0.058 0.000 1.092 249 T CA -0.855 61.281 62.100 0.060 0.000 1.125 249 T CB 0.955 69.865 68.868 0.070 0.000 1.016 249 T HN 0.201 nan 8.240 nan 0.000 0.550 250 P HA -0.118 nan 4.420 nan 0.000 0.215 250 P C 1.769 179.017 177.300 -0.086 0.000 1.157 250 P CA 1.152 64.091 63.100 -0.268 0.000 0.874 250 P CB -0.042 31.053 31.700 -1.008 0.000 0.790 251 Q N -1.789 117.995 119.800 -0.026 0.000 2.197 251 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 251 Q C 1.963 178.035 176.000 0.120 0.000 0.993 251 Q CA 1.696 57.567 55.803 0.113 0.000 0.883 251 Q CB -1.099 27.712 28.738 0.122 0.000 0.916 251 Q HN 0.287 nan 8.270 nan 0.000 0.418 252 F N -0.052 119.907 119.950 0.016 0.000 2.128 252 F HA -0.092 4.435 4.527 0.000 0.000 0.295 252 F C 1.574 177.356 175.800 -0.030 0.000 1.100 252 F CA 0.907 58.935 58.000 0.047 0.000 1.260 252 F CB 0.032 39.122 39.000 0.150 0.000 1.009 252 F HN -0.020 nan 8.300 nan 0.000 0.476 253 L N 0.136 121.466 121.223 0.178 0.000 2.127 253 L HA -0.266 4.074 4.340 0.000 0.000 0.211 253 L C 2.314 179.112 176.870 -0.119 0.000 1.089 253 L CA 1.127 55.852 54.840 -0.190 0.000 0.757 253 L CB -0.771 40.918 42.059 -0.617 0.000 0.899 253 L HN 0.288 nan 8.230 nan 0.000 0.434 254 L N -1.014 120.192 121.223 -0.029 0.000 2.313 254 L HA -0.143 4.197 4.340 0.000 0.000 0.214 254 L C 2.447 179.325 176.870 0.014 0.000 1.119 254 L CA 0.797 55.663 54.840 0.043 0.000 0.809 254 L CB -0.238 41.871 42.059 0.084 0.000 0.933 254 L HN 0.349 nan 8.230 nan 0.000 0.449 255 Q N -0.422 119.335 119.800 -0.071 0.000 2.311 255 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 255 Q C 2.213 178.135 176.000 -0.131 0.000 0.954 255 Q CA 0.722 56.447 55.803 -0.129 0.000 0.885 255 Q CB 0.298 28.888 28.738 -0.247 0.000 0.963 255 Q HN 0.539 nan 8.270 nan 0.000 0.471 256 L N -0.059 121.097 121.223 -0.111 0.000 2.209 256 L HA -0.083 4.257 4.340 0.000 0.000 0.207 256 L C 2.009 178.957 176.870 0.129 0.000 1.094 256 L CA 0.510 55.349 54.840 -0.003 0.000 0.790 256 L CB -0.270 41.828 42.059 0.065 0.000 0.932 256 L HN 0.266 nan 8.230 nan 0.000 0.447 257 N N 0.831 119.660 118.700 0.215 0.000 2.007 257 N HA -0.266 4.474 4.740 0.000 0.000 0.197 257 N C 1.710 177.364 175.510 0.242 0.000 1.050 257 N CA 1.839 55.048 53.050 0.264 0.000 0.856 257 N CB 0.008 38.638 38.487 0.239 0.000 1.050 257 N HN 0.196 nan 8.380 nan 0.000 0.423 258 E N -1.501 118.760 120.200 0.102 0.000 2.209 258 E HA -0.157 4.193 4.350 0.000 0.000 0.196 258 E C 1.520 178.169 176.600 0.082 0.000 0.993 258 E CA 1.553 57.986 56.400 0.055 0.000 0.819 258 E CB -0.080 29.620 29.700 -0.000 0.000 0.745 258 E HN 0.699 nan 8.360 nan 0.000 0.477 259 T N -2.163 112.431 114.554 0.066 0.000 3.037 259 T HA 0.132 4.482 4.350 0.000 0.000 0.252 259 T C 1.797 176.527 174.700 0.050 0.000 1.073 259 T CA -0.131 61.994 62.100 0.042 0.000 1.091 259 T CB -0.060 68.806 68.868 -0.004 0.000 0.935 259 T HN 0.021 nan 8.240 nan 0.000 0.488 260 I N -0.282 120.324 120.570 0.061 0.000 2.830 260 I HA 0.026 4.196 4.170 0.000 0.000 0.263 260 I C 1.812 177.874 176.117 -0.093 0.000 1.230 260 I CA 0.932 62.217 61.300 -0.024 0.000 1.480 260 I CB -0.180 37.776 38.000 -0.072 0.000 1.095 260 I HN 0.187 nan 8.210 nan 0.000 0.455 261 Y N 0.651 120.931 120.300 -0.034 0.000 2.230 261 Y HA -0.165 4.385 4.550 0.000 0.000 0.294 261 Y C 2.968 178.853 175.900 -0.025 0.000 1.120 261 Y CA 1.678 59.758 58.100 -0.033 0.000 1.129 261 Y CB -0.806 37.635 38.460 -0.032 0.000 1.040 261 Y HN 0.162 nan 8.280 nan 0.000 0.519 262 T N -3.022 111.624 114.554 0.152 0.000 3.077 262 T HA -0.142 4.208 4.350 0.000 0.000 0.269 262 T C 1.928 176.651 174.700 0.038 0.000 1.146 262 T CA 1.105 63.249 62.100 0.074 0.000 1.091 262 T CB -0.370 68.527 68.868 0.049 0.000 0.892 262 T HN 0.245 nan 8.240 nan 0.000 0.533 263 S N 0.149 115.865 115.700 0.026 0.000 2.387 263 S HA 0.467 4.937 4.470 0.000 0.000 0.221 263 S C 1.713 176.305 174.600 -0.014 0.000 1.041 263 S CA 1.353 59.553 58.200 0.001 0.000 0.959 263 S CB -0.496 62.698 63.200 -0.010 0.000 0.843 263 S HN 1.028 nan 8.310 nan 0.000 0.488 264 G N 0.396 109.174 108.800 -0.038 0.000 2.261 264 G HA2 -0.047 3.913 3.960 0.000 0.000 0.228 264 G HA3 -0.047 3.913 3.960 0.000 0.000 0.228 264 G C 1.097 175.940 174.900 -0.095 0.000 2.090 264 G CA 0.973 46.041 45.100 -0.054 0.000 1.588 264 G HN 1.325 nan 8.290 nan 0.000 0.520 265 K N -0.677 119.678 120.400 -0.075 0.000 2.827 265 K HA -0.028 4.292 4.320 0.000 0.000 0.265 265 K C 1.931 178.455 176.600 -0.126 0.000 0.996 265 K CA 3.697 59.934 56.287 -0.085 0.000 0.795 265 K CB -2.600 29.858 32.500 -0.070 0.000 1.237 265 K HN 2.502 nan 8.250 nan 0.000 0.440 266 R N 0.701 121.097 120.500 -0.174 0.000 2.652 266 R HA 0.714 5.054 4.340 0.000 0.000 0.272 266 R C 1.225 177.450 176.300 -0.125 0.000 1.162 266 R CA 0.389 56.370 56.100 -0.197 0.000 1.199 266 R CB -0.155 29.983 30.300 -0.270 0.000 1.166 266 R HN 1.545 nan 8.270 nan 0.000 0.597 267 S N -1.695 113.936 115.700 -0.115 0.000 2.669 267 S HA 0.470 4.940 4.470 0.000 0.000 0.270 267 S C 0.504 175.071 174.600 -0.055 0.000 1.225 267 S CA 0.154 58.313 58.200 -0.070 0.000 0.991 267 S CB 0.866 64.033 63.200 -0.055 0.000 0.987 267 S HN 1.448 nan 8.310 nan 0.000 0.552 268 N N 0.194 118.873 118.700 -0.035 0.000 3.112 268 N HA 0.569 5.309 4.740 0.000 0.000 0.270 268 N C 0.621 176.120 175.510 -0.017 0.000 1.385 268 N CA -0.187 52.848 53.050 -0.026 0.000 0.986 268 N CB -0.578 37.897 38.487 -0.020 0.000 1.261 268 N HN 1.302 nan 8.380 nan 0.000 0.495 272 K N -1.927 118.511 120.400 0.063 0.000 2.371 272 K HA 1.061 5.381 4.320 0.000 0.000 0.251 272 K C -0.690 175.974 176.600 0.106 0.000 0.934 272 K CA -0.027 56.292 56.287 0.053 0.000 0.798 272 K CB 1.399 33.904 32.500 0.007 0.000 1.204 272 K HN 2.355 nan 8.250 nan 0.000 0.427 273 L N 1.284 122.564 121.223 0.096 0.000 2.454 273 L HA 0.829 5.169 4.340 0.000 0.000 0.258 273 L C 0.474 177.399 176.870 0.091 0.000 1.025 273 L CA -0.463 54.452 54.840 0.126 0.000 0.901 273 L CB -0.200 41.926 42.059 0.112 0.000 1.210 273 L HN 1.501 nan 8.230 nan 0.000 0.457 274 I N -0.395 120.224 120.570 0.081 0.000 2.764 274 I HA 0.870 5.040 4.170 0.000 0.000 0.294 274 I C 0.362 176.539 176.117 0.100 0.000 1.045 274 I CA -0.233 61.111 61.300 0.073 0.000 1.340 274 I CB 0.696 38.727 38.000 0.050 0.000 1.436 274 I HN 1.967 nan 8.210 nan 0.000 0.567 275 W N 2.455 123.816 121.300 0.102 0.000 2.781 275 W HA 0.798 5.458 4.660 0.000 0.000 0.333 275 W C -0.187 176.417 176.519 0.142 0.000 1.047 275 W CA -0.967 56.456 57.345 0.129 0.000 1.236 275 W CB 0.111 29.640 29.460 0.115 0.000 1.394 275 W HN 1.414 nan 8.180 nan 0.000 0.466 276 K N 1.813 122.329 120.400 0.194 0.000 2.299 276 K HA 0.796 5.116 4.320 0.000 0.000 0.268 276 K C -0.437 176.305 176.600 0.237 0.000 1.075 276 K CA 0.164 56.585 56.287 0.223 0.000 0.936 276 K CB 0.583 33.259 32.500 0.293 0.000 1.228 276 K HN 2.346 nan 8.250 nan 0.000 0.454 277 V N 0.088 120.098 119.914 0.160 0.000 2.617 277 V HA 0.826 4.946 4.120 0.000 0.000 0.298 277 V C 0.328 176.487 176.094 0.108 0.000 1.048 277 V CA -0.224 62.146 62.300 0.117 0.000 0.964 277 V CB 1.093 32.964 31.823 0.079 0.000 1.004 277 V HN 1.176 nan 8.190 nan 0.000 0.466 303 S N -0.501 115.224 115.700 0.041 0.000 2.705 303 S HA 0.953 5.423 4.470 0.000 0.000 0.280 303 S C -0.093 174.547 174.600 0.067 0.000 1.174 303 S CA 0.116 58.355 58.200 0.065 0.000 0.823 303 S CB 0.895 64.151 63.200 0.093 0.000 1.162 303 S HN 1.924 nan 8.310 nan 0.000 0.487 304 E N -0.195 120.055 120.200 0.084 0.000 2.092 304 E HA 0.642 4.992 4.350 0.000 0.000 0.271 304 E C -0.487 176.168 176.600 0.091 0.000 0.919 304 E CA -0.341 56.104 56.400 0.075 0.000 0.760 304 E CB 0.312 30.053 29.700 0.067 0.000 1.106 304 E HN 1.430 nan 8.360 nan 0.000 0.408 305 E N 0.380 120.626 120.200 0.077 0.000 2.220 305 E HA 0.695 5.045 4.350 0.000 0.000 0.256 305 E C -0.415 176.223 176.600 0.062 0.000 0.881 305 E CA -0.030 56.420 56.400 0.083 0.000 0.766 305 E CB 0.888 30.636 29.700 0.081 0.000 1.187 305 E HN 1.714 nan 8.360 nan 0.000 0.419 306 L N 0.339 121.602 121.223 0.065 0.000 2.334 306 L HA 1.026 5.366 4.340 0.000 0.000 0.272 306 L C 1.098 177.998 176.870 0.051 0.000 1.020 306 L CA -0.357 54.513 54.840 0.051 0.000 0.812 306 L CB 0.726 42.814 42.059 0.048 0.000 1.264 306 L HN 1.256 nan 8.230 nan 0.000 0.439 307 S N -0.358 115.365 115.700 0.040 0.000 2.626 307 S HA 0.968 5.438 4.470 0.000 0.000 0.257 307 S C 0.058 174.684 174.600 0.042 0.000 1.288 307 S CA 0.468 58.691 58.200 0.038 0.000 0.980 307 S CB 0.174 63.390 63.200 0.027 0.000 0.975 307 S HN 2.508 nan 8.310 nan 0.000 0.577 308 F N 0.000 119.975 119.950 0.041 0.000 2.286 308 F HA 0.000 4.527 4.527 0.000 0.000 0.279 308 F CA 0.000 58.024 58.000 0.041 0.000 1.383 308 F CB 0.000 39.031 39.000 0.051 0.000 1.145 308 F HN 0.000 nan 8.300 nan 0.000 0.574