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 3e2k_1_B DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPSDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.691 177.584 0.178 0.000 1.274 30 A CA 0.000 52.225 52.037 0.313 0.000 0.836 30 A CB 0.000 19.240 19.000 0.400 0.000 0.831 31 E N 0.929 121.184 120.200 0.090 0.000 2.153 31 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 31 E C -0.919 175.658 176.600 -0.038 0.000 0.988 31 E CA 1.605 58.030 56.400 0.041 0.000 0.811 31 E CB -0.598 29.119 29.700 0.028 0.000 0.746 31 E HN 0.568 nan 8.360 nan 0.000 0.466 32 P HA -0.084 nan 4.420 nan 0.000 0.222 32 P C 0.762 177.870 177.300 -0.320 0.000 1.153 32 P CA 0.911 63.867 63.100 -0.241 0.000 0.798 32 P CB -0.009 31.480 31.700 -0.351 0.000 0.796 33 F N 0.568 120.334 119.950 -0.307 0.000 2.113 33 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 33 F C 2.542 178.117 175.800 -0.376 0.000 1.103 33 F CA 1.157 58.830 58.000 -0.545 0.000 1.248 33 F CB -1.134 37.046 39.000 -1.365 0.000 0.999 33 F HN -0.120 nan 8.300 nan 0.000 0.475 34 A N 0.211 122.993 122.820 -0.064 0.000 1.892 34 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 34 A C 2.255 179.894 177.584 0.092 0.000 1.188 34 A CA 2.104 54.218 52.037 0.128 0.000 0.631 34 A CB -0.853 18.253 19.000 0.176 0.000 0.822 34 A HN 0.343 nan 8.150 nan 0.000 0.447 35 K N -0.719 119.701 120.400 0.033 0.000 2.063 35 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 35 K C 1.968 178.593 176.600 0.041 0.000 1.048 35 K CA 1.742 58.045 56.287 0.028 0.000 0.928 35 K CB -0.356 32.138 32.500 -0.010 0.000 0.713 35 K HN 0.336 nan 8.250 nan 0.000 0.442 36 L N 2.327 123.559 121.223 0.016 0.000 2.012 36 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 36 L C 2.293 179.251 176.870 0.146 0.000 1.073 36 L CA 2.267 57.133 54.840 0.044 0.000 0.748 36 L CB -0.612 41.442 42.059 -0.010 0.000 0.891 36 L HN 0.394 nan 8.230 nan 0.000 0.431 37 E N -1.176 119.140 120.200 0.193 0.000 2.208 37 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 37 E C 2.016 178.780 176.600 0.273 0.000 0.988 37 E CA 1.065 57.658 56.400 0.322 0.000 0.828 37 E CB -0.643 29.274 29.700 0.363 0.000 0.763 37 E HN 0.782 nan 8.360 nan 0.000 0.478 38 Q N 1.111 121.019 119.800 0.179 0.000 2.079 38 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 38 Q C 1.136 177.197 176.000 0.102 0.000 0.974 38 Q CA 1.876 57.752 55.803 0.122 0.000 0.840 38 Q CB 0.026 28.820 28.738 0.093 0.000 0.898 38 Q HN 0.242 nan 8.270 nan 0.000 0.430 39 D N 0.152 120.621 120.400 0.116 0.000 2.149 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 39 D C 1.572 177.962 176.300 0.150 0.000 0.972 39 D CA 0.712 54.773 54.000 0.102 0.000 0.835 39 D CB -0.386 40.465 40.800 0.085 0.000 0.966 39 D HN 0.296 nan 8.370 nan 0.000 0.476 40 F N 0.958 120.936 119.950 0.046 0.000 2.186 40 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 40 F C 1.644 177.480 175.800 0.060 0.000 1.090 40 F CA 1.795 59.828 58.000 0.054 0.000 1.307 40 F CB -0.066 38.980 39.000 0.077 0.000 1.019 40 F HN 0.133 nan 8.300 nan 0.000 0.489 41 G N -0.226 108.496 108.800 -0.130 0.000 2.131 41 G HA2 0.075 4.034 3.960 -0.000 0.000 0.223 41 G HA3 0.075 4.034 3.960 -0.000 0.000 0.223 41 G C 0.353 175.075 174.900 -0.297 0.000 0.990 41 G CA 0.090 45.052 45.100 -0.229 0.000 0.671 41 G HN 1.064 nan 8.290 nan 0.000 0.521 42 G N -1.259 107.440 108.800 -0.168 0.000 2.846 42 G HA2 0.750 4.710 3.960 -0.000 0.000 0.299 42 G HA3 0.750 4.710 3.960 -0.000 0.000 0.299 42 G C -0.640 174.468 174.900 0.345 0.000 1.242 42 G CA 0.476 45.605 45.100 0.047 0.000 0.800 42 G HN 0.961 nan 8.290 nan 0.000 0.538 43 S N -0.504 115.449 115.700 0.421 0.000 2.509 43 S HA 0.715 5.185 4.470 -0.000 0.000 0.297 43 S C -0.602 174.350 174.600 0.586 0.000 1.118 43 S CA -0.284 58.183 58.200 0.444 0.000 1.074 43 S CB 1.294 64.675 63.200 0.301 0.000 1.038 43 S HN 0.441 nan 8.310 nan 0.000 0.498 44 I N 1.747 122.630 120.570 0.522 0.000 2.498 44 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 44 I C 0.321 176.630 176.117 0.321 0.000 1.032 44 I CA -0.551 60.958 61.300 0.349 0.000 1.073 44 I CB 2.114 40.263 38.000 0.248 0.000 1.251 44 I HN 0.736 nan 8.210 nan 0.000 0.426 45 G N 5.254 113.992 108.800 -0.104 0.000 2.470 45 G HA2 0.697 4.657 3.960 -0.000 0.000 0.320 45 G HA3 0.697 4.657 3.960 -0.000 0.000 0.320 45 G C -1.284 173.536 174.900 -0.133 0.000 1.245 45 G CA -0.408 44.591 45.100 -0.168 0.000 0.935 45 G HN 0.333 nan 8.290 nan 0.000 0.476 46 V N 1.974 121.856 119.914 -0.053 0.000 2.760 46 V HA 0.568 4.687 4.120 -0.000 0.000 0.309 46 V C -1.568 174.574 176.094 0.079 0.000 1.077 46 V CA -0.824 61.455 62.300 -0.034 0.000 0.910 46 V CB 1.891 33.589 31.823 -0.210 0.000 1.008 46 V HN 0.774 nan 8.190 nan 0.000 0.424 47 Y N 2.825 123.121 120.300 -0.007 0.000 2.401 47 Y HA 0.787 5.337 4.550 -0.001 0.000 0.330 47 Y C -0.332 175.589 175.900 0.035 0.000 1.071 47 Y CA -0.337 57.768 58.100 0.009 0.000 1.049 47 Y CB 1.897 40.362 38.460 0.008 0.000 1.239 47 Y HN 0.879 nan 8.280 nan 0.000 0.437 48 A N 7.042 129.630 122.820 -0.386 0.000 2.475 48 A HA 0.896 5.215 4.320 -0.000 0.000 0.301 48 A C -1.308 176.063 177.584 -0.356 0.000 1.059 48 A CA -0.863 51.044 52.037 -0.218 0.000 0.710 48 A CB 1.354 20.303 19.000 -0.086 0.000 1.288 48 A HN 0.804 nan 8.150 nan 0.000 0.408 49 M N 0.846 120.342 119.600 -0.172 0.000 2.446 49 M HA 0.623 5.103 4.480 -0.000 0.000 0.294 49 M C -1.706 174.543 176.300 -0.086 0.000 1.158 49 M CA -0.586 54.633 55.300 -0.136 0.000 0.899 49 M CB 2.219 34.787 32.600 -0.052 0.000 1.687 49 M HN 0.471 nan 8.290 nan 0.000 0.455 50 D N 2.511 122.865 120.400 -0.076 0.000 2.359 50 D HA 0.203 4.843 4.640 -0.000 0.000 0.230 50 D C 1.009 177.273 176.300 -0.061 0.000 1.118 50 D CA -0.010 53.948 54.000 -0.070 0.000 0.844 50 D CB 1.842 42.609 40.800 -0.056 0.000 1.059 50 D HN 0.842 nan 8.370 nan 0.000 0.493 51 T N 0.284 114.794 114.554 -0.074 0.000 3.051 51 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 51 T C 1.725 176.398 174.700 -0.044 0.000 1.127 51 T CA 0.767 62.833 62.100 -0.056 0.000 1.107 51 T CB 0.006 68.832 68.868 -0.070 0.000 0.898 51 T HN 0.333 nan 8.240 nan 0.000 0.517 52 G N 1.401 110.170 108.800 -0.051 0.000 2.408 52 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 52 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 52 G C 1.756 176.639 174.900 -0.027 0.000 1.156 52 G CA 0.842 45.919 45.100 -0.039 0.000 0.793 52 G HN 0.713 nan 8.290 nan 0.000 0.535 53 S N -2.025 113.659 115.700 -0.027 0.000 2.549 53 S HA 0.398 4.868 4.470 -0.000 0.000 0.225 53 S C 1.807 176.397 174.600 -0.015 0.000 1.039 53 S CA 1.054 59.243 58.200 -0.019 0.000 0.942 53 S CB 0.507 63.696 63.200 -0.019 0.000 0.881 53 S HN 1.497 nan 8.310 nan 0.000 0.503 54 G N 1.554 110.343 108.800 -0.019 0.000 2.179 54 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.260 54 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.260 54 G C 0.366 175.257 174.900 -0.016 0.000 0.977 54 G CA 0.048 45.142 45.100 -0.011 0.000 0.641 54 G HN 1.352 nan 8.290 nan 0.000 0.533 55 A N 0.189 122.993 122.820 -0.026 0.000 2.445 55 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 55 A C 0.856 178.397 177.584 -0.071 0.000 1.075 55 A CA 1.502 53.519 52.037 -0.034 0.000 0.777 55 A CB 0.304 19.288 19.000 -0.027 0.000 1.013 55 A HN 1.906 nan 8.150 nan 0.000 0.493 56 T N -1.294 113.205 114.554 -0.091 0.000 2.896 56 T HA 0.712 5.061 4.350 -0.000 0.000 0.297 56 T C -0.425 174.174 174.700 -0.169 0.000 1.108 56 T CA -0.648 61.325 62.100 -0.211 0.000 1.004 56 T CB 1.221 69.920 68.868 -0.281 0.000 1.159 56 T HN 0.701 nan 8.240 nan 0.000 0.499 60 Y N 3.242 123.420 120.300 -0.202 0.000 2.332 60 Y HA 0.475 5.025 4.550 -0.000 0.000 0.325 60 Y C 0.416 176.248 175.900 -0.114 0.000 1.054 60 Y CA -0.498 57.439 58.100 -0.272 0.000 1.119 60 Y CB 0.830 38.809 38.460 -0.801 0.000 1.168 60 Y HN 0.820 nan 8.280 nan 0.000 0.439 61 R N 2.919 123.152 120.500 -0.445 0.000 3.610 61 R HA -0.278 4.061 4.340 -0.000 0.000 0.274 61 R C 0.960 177.272 176.300 0.021 0.000 1.123 61 R CA 0.743 56.727 56.100 -0.194 0.000 0.747 61 R CB -1.494 28.750 30.300 -0.094 0.000 1.149 61 R HN 0.690 nan 8.270 nan 0.000 0.471 62 A N 0.640 123.466 122.820 0.011 0.000 2.121 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 62 A C 1.541 179.115 177.584 -0.016 0.000 1.154 62 A CA 1.184 53.254 52.037 0.054 0.000 0.679 62 A CB -0.021 19.088 19.000 0.181 0.000 0.795 62 A HN 0.556 nan 8.150 nan 0.000 0.458 63 E N -0.141 120.048 120.200 -0.019 0.000 2.526 63 E HA 0.091 4.441 4.350 -0.000 0.000 0.208 63 E C -0.399 176.183 176.600 -0.029 0.000 0.997 63 E CA -0.289 56.081 56.400 -0.050 0.000 0.961 63 E CB 0.377 30.034 29.700 -0.070 0.000 1.030 63 E HN 0.667 nan 8.360 nan 0.000 0.483 64 E N 1.791 122.004 120.200 0.021 0.000 2.392 64 E HA 0.205 4.555 4.350 -0.000 0.000 0.259 64 E C -0.005 176.583 176.600 -0.019 0.000 1.108 64 E CA -0.087 56.289 56.400 -0.040 0.000 0.916 64 E CB 0.981 30.626 29.700 -0.091 0.000 0.989 64 E HN -0.034 nan 8.360 nan 0.000 0.432 65 R N 1.347 121.744 120.500 -0.172 0.000 2.410 65 R HA 0.403 4.742 4.340 -0.000 0.000 0.288 65 R C -0.805 175.314 176.300 -0.301 0.000 1.051 65 R CA -0.165 55.852 56.100 -0.139 0.000 1.021 65 R CB 0.556 30.767 30.300 -0.148 0.000 1.032 65 R HN 0.308 nan 8.270 nan 0.000 0.481 66 F N 1.900 121.781 119.950 -0.115 0.000 2.588 66 F HA 0.372 4.899 4.527 -0.000 0.000 0.310 66 F C -2.050 173.743 175.800 -0.013 0.000 1.082 66 F CA -2.919 55.066 58.000 -0.024 0.000 0.929 66 F CB 1.770 40.801 39.000 0.053 0.000 1.254 66 F HN 0.309 nan 8.300 nan 0.000 0.455 67 P HA 0.154 nan 4.420 nan 0.000 0.268 67 P C 0.665 178.142 177.300 0.294 0.000 1.204 67 P CA 0.175 63.378 63.100 0.172 0.000 0.768 67 P CB 0.688 32.480 31.700 0.153 0.000 0.842 68 L N 2.187 123.544 121.223 0.223 0.000 2.109 68 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 68 L C 1.299 178.385 176.870 0.361 0.000 1.086 68 L CA 1.058 56.120 54.840 0.370 0.000 0.760 68 L CB -0.614 41.611 42.059 0.277 0.000 0.910 68 L HN 0.554 nan 8.230 nan 0.000 0.437 69 c N -1.823 116.933 118.600 0.260 0.000 0.168 69 c HA -0.319 4.251 4.570 -0.000 0.000 0.017 69 c C 2.348 176.637 174.090 0.332 0.000 0.171 69 c CA 0.261 56.726 56.329 0.226 0.000 0.499 69 c CB -1.705 40.887 42.510 0.135 0.000 3.212 69 c HN 0.489 nan 8.230 nan 0.000 1.118 70 S N 1.085 116.895 115.700 0.183 0.000 2.507 70 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 70 S C 1.866 176.478 174.600 0.020 0.000 0.988 70 S CA 1.408 59.668 58.200 0.101 0.000 0.944 70 S CB -0.391 62.787 63.200 -0.038 0.000 0.762 70 S HN 1.011 nan 8.310 nan 0.000 0.526 71 S N 1.874 117.656 115.700 0.137 0.000 2.419 71 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 71 S C 1.698 176.508 174.600 0.349 0.000 1.016 71 S CA 1.010 59.297 58.200 0.144 0.000 0.974 71 S CB -0.959 62.400 63.200 0.264 0.000 0.786 71 S HN 0.701 nan 8.310 nan 0.000 0.492 72 F N 2.055 122.239 119.950 0.389 0.000 2.307 72 F HA 0.152 4.679 4.527 -0.000 0.000 0.301 72 F C 1.748 177.780 175.800 0.387 0.000 1.076 72 F CA 0.868 59.185 58.000 0.530 0.000 1.383 72 F CB -0.555 38.698 39.000 0.421 0.000 1.055 72 F HN 0.079 nan 8.300 nan 0.000 0.526 73 K N 0.913 120.879 120.400 -0.723 0.000 2.211 73 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 73 K C 2.481 178.988 176.600 -0.155 0.000 1.050 73 K CA 0.937 56.826 56.287 -0.664 0.000 0.945 73 K CB -0.725 31.420 32.500 -0.593 0.000 0.732 73 K HN 0.491 nan 8.250 nan 0.000 0.451 74 G N 0.656 109.442 108.800 -0.023 0.000 2.421 74 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 74 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 74 G C 1.259 176.288 174.900 0.216 0.000 1.171 74 G CA 0.562 45.745 45.100 0.139 0.000 0.775 74 G HN 0.196 nan 8.290 nan 0.000 0.543 75 F N -0.099 120.046 119.950 0.325 0.000 2.259 75 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 75 F C 2.386 178.239 175.800 0.088 0.000 1.088 75 F CA 0.168 58.274 58.000 0.176 0.000 1.358 75 F CB -0.171 38.895 39.000 0.110 0.000 1.040 75 F HN 0.110 nan 8.300 nan 0.000 0.505 76 L N 0.983 122.369 121.223 0.272 0.000 1.989 76 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 76 L C 2.443 179.335 176.870 0.037 0.000 1.071 76 L CA 2.103 57.031 54.840 0.148 0.000 0.749 76 L CB -1.154 40.974 42.059 0.114 0.000 0.890 76 L HN 0.056 nan 8.230 nan 0.000 0.431 77 A N -0.625 122.240 122.820 0.075 0.000 1.933 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 77 A C 2.449 180.070 177.584 0.060 0.000 1.175 77 A CA 1.808 53.917 52.037 0.121 0.000 0.628 77 A CB -1.201 17.953 19.000 0.256 0.000 0.814 77 A HN 0.612 nan 8.150 nan 0.000 0.444 78 A N -0.073 122.670 122.820 -0.128 0.000 1.908 78 A HA 0.119 4.438 4.320 -0.000 0.000 0.218 78 A C 2.469 179.797 177.584 -0.426 0.000 1.181 78 A CA 2.121 53.878 52.037 -0.468 0.000 0.627 78 A CB -0.954 17.672 19.000 -0.624 0.000 0.818 78 A HN 1.088 nan 8.150 nan 0.000 0.445 79 A N -0.869 121.612 122.820 -0.565 0.000 1.969 79 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 79 A C 2.187 179.413 177.584 -0.597 0.000 1.169 79 A CA 1.613 52.934 52.037 -1.193 0.000 0.635 79 A CB -0.638 17.801 19.000 -0.935 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.445 80 V N -0.084 119.666 119.914 -0.274 0.000 2.379 80 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 80 V C 2.512 178.566 176.094 -0.067 0.000 1.044 80 V CA 1.644 63.875 62.300 -0.115 0.000 1.036 80 V CB -0.594 31.223 31.823 -0.009 0.000 0.664 80 V HN 0.576 nan 8.190 nan 0.000 0.453 81 L N 0.112 121.313 121.223 -0.036 0.000 2.079 81 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 81 L C 2.742 179.569 176.870 -0.072 0.000 1.081 81 L CA 1.574 56.403 54.840 -0.018 0.000 0.752 81 L CB -0.798 41.249 42.059 -0.019 0.000 0.896 81 L HN 0.384 nan 8.230 nan 0.000 0.433 82 A N 0.154 122.882 122.820 -0.153 0.000 1.917 82 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 82 A C 2.366 179.907 177.584 -0.072 0.000 1.182 82 A CA 1.731 53.702 52.037 -0.111 0.000 0.633 82 A CB -0.487 18.394 19.000 -0.199 0.000 0.819 82 A HN 0.363 nan 8.150 nan 0.000 0.448 83 R N -0.133 120.306 120.500 -0.101 0.000 2.193 83 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 83 R C 2.458 178.745 176.300 -0.022 0.000 1.055 83 R CA 1.152 57.221 56.100 -0.051 0.000 0.995 83 R CB -0.292 29.973 30.300 -0.058 0.000 0.893 83 R HN 0.719 nan 8.270 nan 0.000 0.459 84 S N 0.728 116.417 115.700 -0.018 0.000 2.442 84 S HA -0.175 4.294 4.470 -0.000 0.000 0.236 84 S C 1.695 176.295 174.600 -0.001 0.000 1.007 84 S CA 0.959 59.160 58.200 0.002 0.000 0.965 84 S CB -0.011 63.199 63.200 0.017 0.000 0.773 84 S HN 0.363 nan 8.310 nan 0.000 0.504 85 Q N 0.042 119.838 119.800 -0.006 0.000 2.389 85 Q HA 0.155 4.495 4.340 -0.000 0.000 0.204 85 Q C 1.932 177.933 176.000 0.003 0.000 0.944 85 Q CA 0.744 56.546 55.803 -0.001 0.000 0.908 85 Q CB -0.007 28.731 28.738 0.000 0.000 1.002 85 Q HN 0.690 nan 8.270 nan 0.000 0.493 86 Q N -0.195 119.607 119.800 0.002 0.000 2.247 86 Q HA 0.102 4.442 4.340 -0.000 0.000 0.211 86 Q C -0.314 175.689 176.000 0.006 0.000 0.861 86 Q CA 0.245 56.051 55.803 0.006 0.000 0.949 86 Q CB 0.991 29.733 28.738 0.008 0.000 1.115 86 Q HN 0.254 nan 8.270 nan 0.000 0.507 87 Q N 0.285 120.089 119.800 0.006 0.000 3.147 87 Q HA 0.414 4.754 4.340 -0.000 0.000 0.224 87 Q C -1.214 174.793 176.000 0.011 0.000 0.901 87 Q CA -0.334 55.474 55.803 0.009 0.000 0.729 87 Q CB 1.811 30.555 28.738 0.009 0.000 1.363 87 Q HN 0.150 nan 8.270 nan 0.000 0.467 88 A N 0.446 123.272 122.820 0.010 0.000 2.492 88 A HA 0.502 4.821 4.320 -0.000 0.000 0.236 88 A C 1.468 179.061 177.584 0.015 0.000 1.078 88 A CA 1.055 53.099 52.037 0.011 0.000 0.773 88 A CB -0.281 18.725 19.000 0.009 0.000 1.023 88 A HN 1.155 nan 8.150 nan 0.000 0.504 89 G N -0.144 108.667 108.800 0.017 0.000 2.257 89 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.267 89 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.267 89 G C 0.929 175.843 174.900 0.024 0.000 0.984 89 G CA 1.172 46.283 45.100 0.019 0.000 0.626 89 G HN 1.710 nan 8.290 nan 0.000 0.540 90 L N 1.255 122.492 121.223 0.024 0.000 2.093 90 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 90 L C 2.700 179.592 176.870 0.037 0.000 1.085 90 L CA 2.787 57.643 54.840 0.027 0.000 0.755 90 L CB -0.529 41.543 42.059 0.021 0.000 0.904 90 L HN 0.645 nan 8.230 nan 0.000 0.435 91 L N -2.196 119.052 121.223 0.042 0.000 2.189 91 L HA -0.114 4.225 4.340 -0.000 0.000 0.214 91 L C 1.828 178.732 176.870 0.056 0.000 1.097 91 L CA 2.115 56.992 54.840 0.061 0.000 0.764 91 L CB -1.361 40.733 42.059 0.058 0.000 0.900 91 L HN 0.216 nan 8.230 nan 0.000 0.436 92 D N -1.156 119.268 120.400 0.040 0.000 2.407 92 D HA 0.039 4.678 4.640 -0.000 0.000 0.208 92 D C 0.140 176.457 176.300 0.028 0.000 1.083 92 D CA 0.124 54.143 54.000 0.032 0.000 0.844 92 D CB 0.171 40.986 40.800 0.025 0.000 0.967 92 D HN 0.300 nan 8.370 nan 0.000 0.506 93 T N 3.470 118.043 114.554 0.031 0.000 2.758 93 T HA 0.104 4.453 4.350 -0.000 0.000 0.281 93 T C -2.485 172.234 174.700 0.033 0.000 0.963 93 T CA -0.635 61.484 62.100 0.031 0.000 1.201 93 T CB 0.994 69.884 68.868 0.036 0.000 0.906 93 T HN 0.087 nan 8.240 nan 0.000 0.528 94 P HA 0.225 nan 4.420 nan 0.000 0.276 94 P C -0.343 176.984 177.300 0.046 0.000 1.264 94 P CA -0.392 62.723 63.100 0.027 0.000 0.769 94 P CB 0.289 31.995 31.700 0.011 0.000 0.840 95 I N 4.494 125.112 120.570 0.079 0.000 2.297 95 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 95 I C 0.942 177.158 176.117 0.165 0.000 1.033 95 I CA -0.316 61.059 61.300 0.126 0.000 1.253 95 I CB 0.414 38.506 38.000 0.154 0.000 1.396 95 I HN 0.232 nan 8.210 nan 0.000 0.476 96 R N 6.081 126.634 120.500 0.089 0.000 2.349 96 R HA 0.553 4.892 4.340 -0.000 0.000 0.299 96 R C -1.149 175.193 176.300 0.070 0.000 1.027 96 R CA -0.295 55.793 56.100 -0.021 0.000 0.958 96 R CB 1.423 31.690 30.300 -0.055 0.000 1.047 96 R HN 0.547 nan 8.270 nan 0.000 0.468 97 Y N -1.095 119.224 120.300 0.033 0.000 2.615 97 Y HA 0.763 5.312 4.550 -0.000 0.000 0.341 97 Y C -0.139 175.777 175.900 0.027 0.000 1.089 97 Y CA -1.415 56.703 58.100 0.031 0.000 1.049 97 Y CB 0.929 39.412 38.460 0.039 0.000 1.296 97 Y HN 0.607 nan 8.280 nan 0.000 0.470 98 G N 0.690 109.604 108.800 0.190 0.000 2.705 98 G HA2 0.329 4.289 3.960 -0.000 0.000 0.299 98 G HA3 0.329 4.289 3.960 -0.000 0.000 0.299 98 G C -0.192 174.812 174.900 0.174 0.000 1.315 98 G CA -1.211 43.953 45.100 0.108 0.000 1.045 98 G HN 0.695 nan 8.290 nan 0.000 0.517 99 K N -0.585 119.873 120.400 0.097 0.000 2.360 99 K HA -0.091 4.228 4.320 -0.000 0.000 0.201 99 K C 1.938 178.580 176.600 0.070 0.000 1.046 99 K CA 0.816 57.155 56.287 0.086 0.000 0.945 99 K CB -0.071 32.455 32.500 0.043 0.000 0.750 99 K HN 0.537 nan 8.250 nan 0.000 0.464 100 N N 0.504 119.241 118.700 0.061 0.000 2.364 100 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 100 N C 1.420 176.951 175.510 0.036 0.000 1.022 100 N CA 0.533 53.605 53.050 0.036 0.000 0.883 100 N CB 0.115 38.617 38.487 0.025 0.000 0.965 100 N HN 0.158 nan 8.380 nan 0.000 0.438 101 A N 0.167 123.029 122.820 0.071 0.000 2.132 101 A HA 0.175 4.495 4.320 -0.000 0.000 0.213 101 A C 0.693 178.283 177.584 0.009 0.000 1.154 101 A CA -0.097 51.962 52.037 0.037 0.000 0.753 101 A CB 0.012 19.044 19.000 0.052 0.000 0.826 101 A HN 0.170 nan 8.150 nan 0.000 0.469 102 L N 0.621 121.868 121.223 0.040 0.000 2.461 102 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 102 L C -0.508 176.376 176.870 0.023 0.000 1.197 102 L CA -0.151 54.706 54.840 0.027 0.000 0.836 102 L CB 1.007 43.092 42.059 0.043 0.000 1.105 102 L HN 0.028 nan 8.230 nan 0.000 0.477 103 V N 2.041 121.973 119.914 0.030 0.000 3.007 103 V HA 0.360 4.480 4.120 -0.000 0.000 0.311 103 V C -2.304 173.817 176.094 0.044 0.000 1.120 103 V CA -1.714 60.616 62.300 0.050 0.000 0.980 103 V CB 2.226 34.103 31.823 0.090 0.000 1.033 103 V HN 0.609 nan 8.190 nan 0.000 0.429 104 P HA 0.024 nan 4.420 nan 0.000 0.265 104 P C -0.717 176.643 177.300 0.100 0.000 1.187 104 P CA 0.529 63.599 63.100 -0.051 0.000 0.766 104 P CB 0.008 31.680 31.700 -0.047 0.000 0.820 105 W N 0.427 121.747 121.300 0.035 0.000 4.533 105 W HA -0.148 4.512 4.660 -0.000 0.000 0.397 105 W C -0.473 176.066 176.519 0.033 0.000 1.545 105 W CA 0.132 57.499 57.345 0.037 0.000 0.829 105 W CB -2.538 26.948 29.460 0.045 0.000 2.729 105 W HN 0.169 nan 8.180 nan 0.000 1.275 106 S N 0.413 116.212 115.700 0.166 0.000 2.139 106 S HA 0.157 4.626 4.470 -0.000 0.000 0.183 106 S C -0.724 173.917 174.600 0.068 0.000 1.473 106 S CA -0.671 57.596 58.200 0.112 0.000 1.263 106 S CB 0.790 64.026 63.200 0.060 0.000 1.170 106 S HN 0.095 nan 8.310 nan 0.000 0.430 107 P HA -0.082 nan 4.420 nan 0.000 0.218 107 P C 1.068 178.332 177.300 -0.061 0.000 1.148 107 P CA 0.931 64.044 63.100 0.020 0.000 0.822 107 P CB 0.083 31.820 31.700 0.062 0.000 0.784 108 I N -0.492 120.046 120.570 -0.053 0.000 2.429 108 I HA -0.033 4.137 4.170 -0.000 0.000 0.247 108 I C 2.498 178.682 176.117 0.112 0.000 1.099 108 I CA 0.883 62.169 61.300 -0.024 0.000 1.422 108 I CB -1.956 36.021 38.000 -0.038 0.000 1.112 108 I HN -0.073 nan 8.210 nan 0.000 0.430 109 S N 1.336 117.099 115.700 0.105 0.000 2.372 109 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 109 S C 1.787 176.519 174.600 0.220 0.000 1.044 109 S CA 2.063 60.352 58.200 0.148 0.000 1.050 109 S CB -0.426 62.766 63.200 -0.013 0.000 0.901 109 S HN 0.652 nan 8.310 nan 0.000 0.447 110 E N 1.414 121.670 120.200 0.094 0.000 2.274 110 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 110 E C 1.760 178.353 176.600 -0.011 0.000 0.996 110 E CA 1.263 57.702 56.400 0.065 0.000 0.840 110 E CB -0.230 29.474 29.700 0.007 0.000 0.772 110 E HN 0.539 nan 8.360 nan 0.000 0.491 111 K N 0.173 120.500 120.400 -0.121 0.000 2.418 111 K HA -0.074 4.246 4.320 -0.000 0.000 0.195 111 K C 0.261 176.544 176.600 -0.528 0.000 1.035 111 K CA 0.615 56.685 56.287 -0.361 0.000 1.003 111 K CB 0.031 32.216 32.500 -0.525 0.000 0.793 111 K HN 0.219 nan 8.250 nan 0.000 0.494 112 Y N 0.356 120.692 120.300 0.060 0.000 2.716 112 Y HA 0.271 4.820 4.550 -0.000 0.000 0.260 112 Y C 0.748 176.588 175.900 -0.100 0.000 1.141 112 Y CA -0.659 57.455 58.100 0.023 0.000 1.168 112 Y CB 0.454 38.959 38.460 0.076 0.000 1.189 112 Y HN -0.091 nan 8.280 nan 0.000 0.549 113 L N -0.494 120.723 121.223 -0.010 0.000 2.129 113 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 113 L C 1.985 178.722 176.870 -0.220 0.000 1.087 113 L CA 1.806 56.540 54.840 -0.178 0.000 0.757 113 L CB -0.404 41.630 42.059 -0.041 0.000 0.896 113 L HN 0.329 nan 8.230 nan 0.000 0.434 114 T N -1.954 112.539 114.554 -0.102 0.000 2.770 114 T HA -0.128 4.221 4.350 -0.000 0.000 0.258 114 T C 1.886 176.540 174.700 -0.078 0.000 1.039 114 T CA 1.784 63.838 62.100 -0.077 0.000 1.143 114 T CB -0.291 68.557 68.868 -0.032 0.000 0.866 114 T HN 0.522 nan 8.240 nan 0.000 0.428 115 T N -1.057 113.479 114.554 -0.029 0.000 3.009 115 T HA 0.457 4.807 4.350 -0.000 0.000 0.258 115 T C 1.318 175.980 174.700 -0.065 0.000 1.063 115 T CA 0.569 62.660 62.100 -0.015 0.000 1.139 115 T CB -0.457 68.444 68.868 0.056 0.000 0.890 115 T HN 0.722 nan 8.240 nan 0.000 0.471 116 G N 1.125 109.848 108.800 -0.128 0.000 2.728 116 G HA2 0.014 3.974 3.960 -0.000 0.000 0.294 116 G HA3 0.014 3.974 3.960 -0.000 0.000 0.294 116 G C -0.820 174.096 174.900 0.028 0.000 1.342 116 G CA -0.354 44.667 45.100 -0.133 0.000 0.866 116 G HN 0.656 nan 8.290 nan 0.000 0.534 117 M N 0.434 120.114 119.600 0.134 0.000 2.484 117 M HA 0.510 4.990 4.480 -0.000 0.000 0.289 117 M C 0.645 176.968 176.300 0.040 0.000 1.206 117 M CA -0.350 54.967 55.300 0.028 0.000 0.892 117 M CB 2.628 35.257 32.600 0.049 0.000 1.712 117 M HN 1.132 nan 8.290 nan 0.000 0.462 118 T N -1.189 113.361 114.554 -0.007 0.000 2.860 118 T HA 0.250 4.600 4.350 -0.000 0.000 0.299 118 T C 1.095 175.810 174.700 0.024 0.000 1.045 118 T CA -0.827 61.283 62.100 0.017 0.000 1.071 118 T CB 0.763 69.640 68.868 0.015 0.000 0.985 118 T HN 0.425 nan 8.240 nan 0.000 0.537 119 V N 2.057 121.994 119.914 0.038 0.000 2.469 119 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 119 V C 3.034 179.148 176.094 0.033 0.000 1.064 119 V CA 2.277 64.598 62.300 0.036 0.000 1.066 119 V CB -1.731 30.119 31.823 0.046 0.000 0.667 119 V HN 1.084 nan 8.190 nan 0.000 0.461 120 A N -0.081 122.786 122.820 0.078 0.000 1.858 120 A HA -0.254 4.065 4.320 -0.000 0.000 0.216 120 A C 2.179 179.761 177.584 -0.003 0.000 1.190 120 A CA 1.943 54.071 52.037 0.151 0.000 0.617 120 A CB -0.496 18.645 19.000 0.235 0.000 0.827 120 A HN 0.619 nan 8.150 nan 0.000 0.443 121 E N -0.088 120.103 120.200 -0.016 0.000 2.077 121 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 121 E C 1.962 178.487 176.600 -0.126 0.000 0.989 121 E CA 1.217 57.570 56.400 -0.079 0.000 0.800 121 E CB -0.354 29.286 29.700 -0.100 0.000 0.746 121 E HN 0.620 nan 8.360 nan 0.000 0.452 122 L N 0.823 121.991 121.223 -0.093 0.000 2.046 122 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 122 L C 2.540 179.303 176.870 -0.178 0.000 1.077 122 L CA 0.984 55.767 54.840 -0.095 0.000 0.747 122 L CB -0.356 41.674 42.059 -0.049 0.000 0.896 122 L HN 0.072 nan 8.230 nan 0.000 0.432 123 S N 0.017 115.556 115.700 -0.269 0.000 2.356 123 S HA -0.175 4.294 4.470 -0.000 0.000 0.223 123 S C 2.227 176.384 174.600 -0.738 0.000 1.032 123 S CA 1.207 59.138 58.200 -0.448 0.000 1.005 123 S CB -0.404 62.496 63.200 -0.500 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.544 123.759 122.820 -1.008 0.000 1.940 124 A HA 0.062 4.381 4.320 -0.000 0.000 0.219 124 A C 2.321 179.690 177.584 -0.358 0.000 1.176 124 A CA 1.782 53.231 52.037 -0.980 0.000 0.631 124 A CB -0.994 17.597 19.000 -0.682 0.000 0.814 124 A HN 0.526 nan 8.150 nan 0.000 0.446 125 A N -0.345 122.361 122.820 -0.191 0.000 1.929 125 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 125 A C 2.480 180.057 177.584 -0.012 0.000 1.176 125 A CA 1.722 53.763 52.037 0.007 0.000 0.628 125 A CB -0.931 18.069 19.000 -0.001 0.000 0.816 125 A HN 1.023 nan 8.150 nan 0.000 0.444 126 A N -0.640 122.113 122.820 -0.112 0.000 1.933 126 A HA 0.007 4.326 4.320 -0.000 0.000 0.218 126 A C 2.193 179.690 177.584 -0.144 0.000 1.175 126 A CA 1.926 53.893 52.037 -0.116 0.000 0.628 126 A CB -0.670 18.244 19.000 -0.144 0.000 0.814 126 A HN 0.364 nan 8.150 nan 0.000 0.444 127 V N -0.708 119.097 119.914 -0.181 0.000 2.500 127 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 127 V C 2.460 178.450 176.094 -0.173 0.000 1.039 127 V CA 1.883 64.084 62.300 -0.165 0.000 1.053 127 V CB -0.562 31.183 31.823 -0.129 0.000 0.695 127 V HN 0.625 nan 8.190 nan 0.000 0.463 128 Q N -1.643 118.051 119.800 -0.178 0.000 2.302 128 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 128 Q C 1.185 176.884 176.000 -0.501 0.000 0.936 128 Q CA 1.114 56.736 55.803 -0.302 0.000 0.886 128 Q CB 0.265 28.836 28.738 -0.279 0.000 0.986 128 Q HN 0.734 nan 8.270 nan 0.000 0.487 129 Y N -1.243 119.009 120.300 -0.081 0.000 2.588 129 Y HA 0.240 4.790 4.550 -0.000 0.000 0.247 129 Y C 0.659 176.528 175.900 -0.051 0.000 1.157 129 Y CA -0.292 57.780 58.100 -0.045 0.000 1.215 129 Y CB 1.197 39.653 38.460 -0.007 0.000 1.245 129 Y HN -0.164 nan 8.280 nan 0.000 0.534 130 S N 1.616 117.318 115.700 0.003 0.000 3.581 130 S HA -0.236 4.234 4.470 -0.000 0.000 0.354 130 S C -0.038 174.585 174.600 0.038 0.000 1.059 130 S CA 0.657 58.835 58.200 -0.038 0.000 1.060 130 S CB -1.221 61.924 63.200 -0.092 0.000 0.908 130 S HN 0.583 nan 8.310 nan 0.000 0.475 131 D N 0.811 121.256 120.400 0.075 0.000 2.412 131 D HA 0.079 4.719 4.640 -0.000 0.000 0.257 131 D C 1.302 177.650 176.300 0.081 0.000 1.217 131 D CA -0.063 53.997 54.000 0.099 0.000 0.897 131 D CB 0.345 41.189 40.800 0.073 0.000 1.132 131 D HN 0.391 nan 8.370 nan 0.000 0.493 132 N N 3.206 121.985 118.700 0.132 0.000 2.171 132 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 132 N C 1.579 177.159 175.510 0.117 0.000 1.021 132 N CA 1.086 54.225 53.050 0.149 0.000 0.854 132 N CB -0.261 38.347 38.487 0.201 0.000 0.994 132 N HN 0.557 nan 8.380 nan 0.000 0.426 133 A N 1.227 124.086 122.820 0.064 0.000 1.908 133 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 133 A C 2.379 179.932 177.584 -0.052 0.000 1.181 133 A CA 2.014 54.047 52.037 -0.008 0.000 0.627 133 A CB -0.863 18.091 19.000 -0.078 0.000 0.818 133 A HN 0.314 nan 8.150 nan 0.000 0.445 134 A N -0.098 122.689 122.820 -0.054 0.000 1.883 134 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 134 A C 2.533 180.119 177.584 0.004 0.000 1.186 134 A CA 2.352 54.353 52.037 -0.060 0.000 0.624 134 A CB -1.106 17.864 19.000 -0.051 0.000 0.822 134 A HN 1.121 nan 8.150 nan 0.000 0.444 135 A N 0.083 122.932 122.820 0.048 0.000 1.877 135 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 135 A C 1.932 179.640 177.584 0.208 0.000 1.186 135 A CA 1.958 54.061 52.037 0.111 0.000 0.620 135 A CB -0.669 18.416 19.000 0.142 0.000 0.822 135 A HN 0.536 nan 8.150 nan 0.000 0.443 136 N N -0.031 118.818 118.700 0.248 0.000 2.166 136 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 136 N C 1.597 177.310 175.510 0.339 0.000 1.019 136 N CA 1.092 54.379 53.050 0.396 0.000 0.856 136 N CB -0.467 38.246 38.487 0.376 0.000 0.993 136 N HN 0.514 nan 8.380 nan 0.000 0.426 137 L N 0.240 121.555 121.223 0.154 0.000 2.056 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 137 L C 2.047 178.988 176.870 0.120 0.000 1.078 137 L CA 0.806 55.707 54.840 0.101 0.000 0.749 137 L CB -0.313 41.734 42.059 -0.021 0.000 0.901 137 L HN 0.140 nan 8.230 nan 0.000 0.433 138 L N -0.896 120.383 121.223 0.094 0.000 2.093 138 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 138 L C 2.473 179.394 176.870 0.085 0.000 1.085 138 L CA 0.898 55.781 54.840 0.071 0.000 0.755 138 L CB -0.396 41.685 42.059 0.038 0.000 0.904 138 L HN 0.250 nan 8.230 nan 0.000 0.435 139 L N 0.012 121.298 121.223 0.104 0.000 2.079 139 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 139 L C 2.730 179.647 176.870 0.078 0.000 1.081 139 L CA 1.486 56.316 54.840 -0.017 0.000 0.752 139 L CB -0.412 41.458 42.059 -0.315 0.000 0.896 139 L HN 0.291 nan 8.230 nan 0.000 0.433 140 K N -0.205 120.373 120.400 0.296 0.000 2.057 140 K HA -0.190 4.129 4.320 -0.000 0.000 0.207 140 K C 2.020 178.723 176.600 0.172 0.000 1.049 140 K CA 1.196 57.684 56.287 0.334 0.000 0.931 140 K CB 0.117 32.792 32.500 0.293 0.000 0.714 140 K HN 0.193 nan 8.250 nan 0.000 0.440 141 E N 0.632 120.904 120.200 0.120 0.000 2.153 141 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 141 E C 1.851 178.483 176.600 0.052 0.000 0.988 141 E CA 0.947 57.392 56.400 0.076 0.000 0.811 141 E CB -0.001 29.733 29.700 0.057 0.000 0.746 141 E HN 0.403 nan 8.360 nan 0.000 0.466 142 L N -0.568 120.680 121.223 0.041 0.000 2.591 142 L HA 0.103 4.442 4.340 -0.000 0.000 0.228 142 L C 1.082 177.969 176.870 0.028 0.000 1.133 142 L CA 0.486 55.334 54.840 0.013 0.000 0.880 142 L CB 0.036 42.086 42.059 -0.014 0.000 1.033 142 L HN 0.232 nan 8.230 nan 0.000 0.450 143 G N -0.081 108.755 108.800 0.061 0.000 2.140 143 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 143 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 143 G C 0.591 175.533 174.900 0.071 0.000 1.013 143 G CA 0.027 45.174 45.100 0.078 0.000 0.705 143 G HN 0.760 nan 8.290 nan 0.000 0.508 144 G N -1.057 107.754 108.800 0.018 0.000 2.782 144 G HA2 0.101 4.061 3.960 -0.000 0.000 0.228 144 G HA3 0.101 4.061 3.960 -0.000 0.000 0.228 144 G C -0.794 173.927 174.900 -0.299 0.000 1.372 144 G CA 0.220 45.190 45.100 -0.218 0.000 0.862 144 G HN 0.628 nan 8.290 nan 0.000 0.547 145 P HA -0.082 nan 4.420 nan 0.000 0.216 145 P C 2.239 179.477 177.300 -0.105 0.000 1.150 145 P CA 3.159 66.064 63.100 -0.326 0.000 0.843 145 P CB -0.153 31.313 31.700 -0.390 0.000 0.787 146 A N -0.318 122.465 122.820 -0.061 0.000 1.933 146 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 146 A C 2.498 180.093 177.584 0.018 0.000 1.175 146 A CA 2.050 54.086 52.037 -0.001 0.000 0.628 146 A CB -1.841 17.169 19.000 0.016 0.000 0.814 146 A HN 0.283 nan 8.150 nan 0.000 0.444 147 G N -0.096 108.709 108.800 0.008 0.000 2.421 147 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 147 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 147 G C 1.485 176.418 174.900 0.055 0.000 1.171 147 G CA 1.235 46.352 45.100 0.028 0.000 0.775 147 G HN 0.490 nan 8.290 nan 0.000 0.543 148 L N 1.116 122.368 121.223 0.048 0.000 2.012 148 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 148 L C 2.915 179.837 176.870 0.086 0.000 1.073 148 L CA 2.698 57.595 54.840 0.095 0.000 0.748 148 L CB -1.167 40.978 42.059 0.143 0.000 0.891 148 L HN 0.217 nan 8.230 nan 0.000 0.431 149 T N 0.184 114.822 114.554 0.139 0.000 2.635 149 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 149 T C 1.935 176.654 174.700 0.032 0.000 1.040 149 T CA 1.723 63.917 62.100 0.156 0.000 1.156 149 T CB -0.766 68.200 68.868 0.164 0.000 0.863 149 T HN 0.557 nan 8.240 nan 0.000 0.430 150 A N 1.354 124.199 122.820 0.042 0.000 1.903 150 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 150 A C 2.045 179.633 177.584 0.006 0.000 1.191 150 A CA 2.058 54.108 52.037 0.021 0.000 0.638 150 A CB -1.153 17.872 19.000 0.041 0.000 0.823 150 A HN 0.518 nan 8.150 nan 0.000 0.451 151 F N 0.117 120.009 119.950 -0.096 0.000 2.126 151 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 151 F C 2.200 177.891 175.800 -0.182 0.000 1.096 151 F CA 2.011 59.938 58.000 -0.121 0.000 1.255 151 F CB -0.245 38.685 39.000 -0.117 0.000 0.997 151 F HN 0.111 nan 8.300 nan 0.000 0.479 152 M N 0.335 119.670 119.600 -0.441 0.000 2.117 152 M HA -0.165 4.314 4.480 -0.000 0.000 0.262 152 M C 2.208 178.242 176.300 -0.443 0.000 1.065 152 M CA 1.421 56.349 55.300 -0.621 0.000 1.114 152 M CB -1.292 30.889 32.600 -0.699 0.000 1.361 152 M HN 0.120 nan 8.290 nan 0.000 0.408 153 R N 0.356 120.697 120.500 -0.265 0.000 2.105 153 R HA -0.096 4.243 4.340 -0.000 0.000 0.239 153 R C 2.342 178.514 176.300 -0.214 0.000 1.135 153 R CA 1.821 57.810 56.100 -0.186 0.000 0.967 153 R CB -1.402 28.837 30.300 -0.103 0.000 0.861 153 R HN 0.592 nan 8.270 nan 0.000 0.442 154 S N 1.098 116.641 115.700 -0.261 0.000 2.447 154 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 154 S C 1.855 176.283 174.600 -0.287 0.000 1.006 154 S CA 1.040 59.102 58.200 -0.230 0.000 0.957 154 S CB -0.415 62.678 63.200 -0.178 0.000 0.773 154 S HN 0.537 nan 8.310 nan 0.000 0.507 155 I N -2.843 117.470 120.570 -0.428 0.000 3.904 155 I HA 0.594 4.763 4.170 -0.000 0.000 0.333 155 I C 1.174 177.137 176.117 -0.256 0.000 1.361 155 I CA 0.144 61.227 61.300 -0.361 0.000 1.116 155 I CB -0.187 37.518 38.000 -0.490 0.000 1.028 155 I HN 0.337 nan 8.210 nan 0.000 0.398 156 G N 1.368 110.032 108.800 -0.226 0.000 2.131 156 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.223 156 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.223 156 G C -0.315 174.485 174.900 -0.167 0.000 0.990 156 G CA 0.182 45.184 45.100 -0.163 0.000 0.671 156 G HN 0.563 nan 8.290 nan 0.000 0.521 157 D N 1.102 121.375 120.400 -0.212 0.000 2.359 157 D HA 0.512 5.152 4.640 -0.000 0.000 0.230 157 D C 1.641 177.861 176.300 -0.134 0.000 1.118 157 D CA 0.444 54.328 54.000 -0.194 0.000 0.844 157 D CB 0.893 41.523 40.800 -0.283 0.000 1.059 157 D HN 0.250 nan 8.370 nan 0.000 0.493 158 T N -0.399 114.095 114.554 -0.100 0.000 3.069 158 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 158 T C 1.235 175.903 174.700 -0.053 0.000 1.053 158 T CA 0.100 62.158 62.100 -0.071 0.000 0.964 158 T CB 0.279 69.105 68.868 -0.070 0.000 1.005 158 T HN 0.213 nan 8.240 nan 0.000 0.532 159 T N 0.867 115.390 114.554 -0.051 0.000 3.021 159 T HA 0.286 4.636 4.350 -0.000 0.000 0.245 159 T C 0.271 174.957 174.700 -0.023 0.000 1.028 159 T CA -0.499 61.569 62.100 -0.052 0.000 1.139 159 T CB -0.396 68.425 68.868 -0.078 0.000 0.884 159 T HN 0.469 nan 8.240 nan 0.000 0.457 160 F N 5.006 124.863 119.950 -0.156 0.000 2.623 160 F HA 0.047 4.574 4.527 -0.000 0.000 0.386 160 F C 0.646 176.383 175.800 -0.106 0.000 1.068 160 F CA -0.146 57.768 58.000 -0.144 0.000 1.265 160 F CB 0.358 39.229 39.000 -0.215 0.000 1.026 160 F HN 0.069 nan 8.300 nan 0.000 0.568 161 R N 6.385 126.577 120.500 -0.513 0.000 2.512 161 R HA 0.573 4.913 4.340 -0.000 0.000 0.291 161 R C -2.328 173.660 176.300 -0.521 0.000 1.097 161 R CA -1.137 54.773 56.100 -0.316 0.000 0.940 161 R CB 1.130 31.334 30.300 -0.159 0.000 1.198 161 R HN 0.623 nan 8.270 nan 0.000 0.429 162 L N 2.827 123.850 121.223 -0.334 0.000 2.282 162 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 162 L C -0.546 176.213 176.870 -0.185 0.000 1.033 162 L CA 0.304 54.969 54.840 -0.291 0.000 0.807 162 L CB 1.716 43.669 42.059 -0.177 0.000 1.209 162 L HN 0.777 nan 8.230 nan 0.000 0.423 163 D N 2.058 122.342 120.400 -0.192 0.000 2.531 163 D HA 0.225 4.865 4.640 -0.000 0.000 0.263 163 D C 0.142 176.382 176.300 -0.101 0.000 1.057 163 D CA 0.317 54.246 54.000 -0.117 0.000 0.909 163 D CB 0.477 41.227 40.800 -0.083 0.000 1.236 163 D HN 0.394 nan 8.370 nan 0.000 0.494 164 R N -0.840 119.583 120.500 -0.129 0.000 2.960 164 R HA 0.571 4.911 4.340 -0.000 0.000 0.249 164 R C -1.077 175.150 176.300 -0.123 0.000 1.192 164 R CA -0.893 55.197 56.100 -0.017 0.000 1.035 164 R CB 1.111 31.442 30.300 0.052 0.000 1.234 164 R HN -0.060 nan 8.270 nan 0.000 0.493 165 W N 0.356 121.627 121.300 -0.050 0.000 2.481 165 W HA 0.316 4.976 4.660 -0.000 0.000 0.369 165 W C 0.185 176.708 176.519 0.007 0.000 1.235 165 W CA -0.499 56.831 57.345 -0.025 0.000 1.344 165 W CB 0.427 29.896 29.460 0.014 0.000 1.360 165 W HN 0.159 nan 8.180 nan 0.000 0.658 166 E N 1.318 121.715 120.200 0.329 0.000 2.392 166 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 166 E C 0.559 177.295 176.600 0.226 0.000 1.024 166 E CA 0.208 56.764 56.400 0.261 0.000 0.903 166 E CB 0.613 30.482 29.700 0.281 0.000 0.963 166 E HN 0.449 nan 8.360 nan 0.000 0.432 167 L N 2.045 123.371 121.223 0.172 0.000 2.607 167 L HA 0.028 4.368 4.340 -0.000 0.000 0.228 167 L C 1.381 178.334 176.870 0.139 0.000 1.123 167 L CA 0.049 54.989 54.840 0.166 0.000 0.890 167 L CB 0.016 42.169 42.059 0.157 0.000 1.103 167 L HN 0.294 nan 8.230 nan 0.000 0.468 168 E N 1.065 121.344 120.200 0.131 0.000 2.204 168 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 168 E C 2.003 178.651 176.600 0.080 0.000 0.990 168 E CA 1.038 57.500 56.400 0.103 0.000 0.821 168 E CB -0.330 29.433 29.700 0.104 0.000 0.750 168 E HN 0.507 nan 8.360 nan 0.000 0.477 169 L N -0.897 120.366 121.223 0.067 0.000 2.549 169 L HA 0.051 4.391 4.340 -0.000 0.000 0.229 169 L C 0.969 177.867 176.870 0.046 0.000 1.158 169 L CA 1.351 56.198 54.840 0.011 0.000 0.842 169 L CB -0.224 41.784 42.059 -0.085 0.000 0.952 169 L HN -0.054 nan 8.230 nan 0.000 0.452 170 N N 0.067 118.820 118.700 0.088 0.000 2.270 170 N HA 0.016 4.756 4.740 -0.000 0.000 0.198 170 N C 1.623 177.201 175.510 0.114 0.000 1.117 170 N CA 0.808 53.922 53.050 0.107 0.000 0.845 170 N CB 0.254 38.813 38.487 0.121 0.000 0.980 170 N HN 0.675 nan 8.380 nan 0.000 0.486 171 S N 0.789 116.547 115.700 0.097 0.000 2.402 171 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 171 S C 1.387 176.064 174.600 0.127 0.000 1.021 171 S CA 0.683 58.952 58.200 0.115 0.000 0.974 171 S CB -0.217 63.032 63.200 0.080 0.000 0.800 171 S HN 0.315 nan 8.310 nan 0.000 0.484 172 A N 0.516 123.375 122.820 0.066 0.000 2.783 172 A HA -0.177 4.142 4.320 -0.000 0.000 0.292 172 A C 0.245 177.716 177.584 -0.188 0.000 1.495 172 A CA 0.830 52.885 52.037 0.029 0.000 0.787 172 A CB -2.646 16.448 19.000 0.156 0.000 1.017 172 A HN 0.657 nan 8.150 nan 0.000 0.516 173 I N 0.699 121.137 120.570 -0.221 0.000 2.598 173 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 173 I C -1.600 174.283 176.117 -0.390 0.000 1.140 173 I CA -1.590 59.462 61.300 -0.413 0.000 1.420 173 I CB 0.441 38.330 38.000 -0.184 0.000 1.387 173 I HN 0.131 nan 8.210 nan 0.000 0.553 174 P HA -0.022 nan 4.420 nan 0.000 0.265 174 P C 0.398 177.581 177.300 -0.195 0.000 1.187 174 P CA 0.586 63.504 63.100 -0.304 0.000 0.766 174 P CB 0.654 32.198 31.700 -0.260 0.000 0.820 175 S N -1.163 114.441 115.700 -0.160 0.000 2.206 175 S HA -0.202 4.268 4.470 -0.000 0.000 0.241 175 S C 0.483 175.013 174.600 -0.117 0.000 1.163 175 S CA 1.430 59.554 58.200 -0.126 0.000 1.532 175 S CB -1.973 61.167 63.200 -0.100 0.000 1.946 175 S HN 0.732 nan 8.310 nan 0.000 0.590 176 D N 1.531 121.856 120.400 -0.125 0.000 2.358 176 D HA 0.581 5.221 4.640 -0.000 0.000 0.258 176 D C 0.752 176.990 176.300 -0.102 0.000 1.223 176 D CA 0.695 54.634 54.000 -0.102 0.000 0.886 176 D CB 1.063 41.805 40.800 -0.098 0.000 1.120 176 D HN 0.360 nan 8.370 nan 0.000 0.482 177 A N 5.200 127.963 122.820 -0.094 0.000 2.178 177 A HA 0.036 4.355 4.320 -0.000 0.000 0.211 177 A C 1.171 178.692 177.584 -0.105 0.000 1.157 177 A CA 0.098 52.075 52.037 -0.101 0.000 0.780 177 A CB 0.022 18.967 19.000 -0.093 0.000 0.828 177 A HN 0.553 nan 8.150 nan 0.000 0.476 178 R N 1.449 121.894 120.500 -0.093 0.000 2.585 178 R HA 0.127 4.467 4.340 -0.000 0.000 0.275 178 R C -0.598 175.629 176.300 -0.122 0.000 1.018 178 R CA 0.516 56.556 56.100 -0.100 0.000 1.072 178 R CB -0.022 30.235 30.300 -0.072 0.000 0.953 178 R HN 0.362 nan 8.270 nan 0.000 0.419 179 D N 0.348 120.642 120.400 -0.177 0.000 2.716 179 D HA -0.150 4.489 4.640 -0.000 0.000 0.239 179 D C -0.179 176.008 176.300 -0.189 0.000 1.125 179 D CA 1.713 55.582 54.000 -0.217 0.000 0.681 179 D CB -1.086 39.624 40.800 -0.150 0.000 1.070 179 D HN 0.754 nan 8.370 nan 0.000 0.432 180 T N -4.186 110.227 114.554 -0.234 0.000 2.864 180 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 180 T C -0.157 174.391 174.700 -0.254 0.000 1.082 180 T CA -0.397 61.599 62.100 -0.173 0.000 1.009 180 T CB 3.393 72.189 68.868 -0.119 0.000 1.234 180 T HN 0.075 nan 8.240 nan 0.000 0.526 181 S N -0.594 115.000 115.700 -0.177 0.000 2.757 181 S HA 0.770 5.240 4.470 -0.000 0.000 0.285 181 S C -1.402 173.111 174.600 -0.146 0.000 1.196 181 S CA -0.265 57.836 58.200 -0.165 0.000 0.856 181 S CB 1.024 64.152 63.200 -0.120 0.000 1.212 181 S HN 1.542 nan 8.310 nan 0.000 0.516 182 S N 0.667 116.282 115.700 -0.141 0.000 2.568 182 S HA 0.658 5.128 4.470 -0.000 0.000 0.302 182 S C -2.473 172.014 174.600 -0.188 0.000 1.082 182 S CA -1.276 56.860 58.200 -0.107 0.000 1.009 182 S CB 1.394 64.546 63.200 -0.080 0.000 1.069 182 S HN 0.398 nan 8.310 nan 0.000 0.500 183 P HA -0.130 nan 4.420 nan 0.000 0.216 183 P C 1.600 178.870 177.300 -0.049 0.000 1.153 183 P CA 1.145 64.202 63.100 -0.071 0.000 0.858 183 P CB 0.035 31.740 31.700 0.008 0.000 0.789 184 R N -0.160 120.206 120.500 -0.222 0.000 2.073 184 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 184 R C 2.103 178.170 176.300 -0.389 0.000 1.134 184 R CA 1.883 57.587 56.100 -0.659 0.000 0.952 184 R CB -0.928 28.870 30.300 -0.837 0.000 0.850 184 R HN 0.067 nan 8.270 nan 0.000 0.433 185 A N 0.214 122.890 122.820 -0.241 0.000 1.930 185 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 185 A C 2.277 179.790 177.584 -0.119 0.000 1.175 185 A CA 1.443 53.376 52.037 -0.174 0.000 0.627 185 A CB -0.494 18.421 19.000 -0.142 0.000 0.815 185 A HN 0.235 nan 8.150 nan 0.000 0.443 186 V N -0.274 119.608 119.914 -0.053 0.000 2.287 186 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 186 V C 2.770 178.927 176.094 0.104 0.000 1.053 186 V CA 2.584 64.933 62.300 0.081 0.000 1.027 186 V CB -1.269 30.680 31.823 0.209 0.000 0.646 186 V HN 0.600 nan 8.190 nan 0.000 0.447 187 T N -0.442 114.172 114.554 0.101 0.000 2.684 187 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 187 T C 1.806 176.565 174.700 0.099 0.000 1.036 187 T CA 1.835 64.022 62.100 0.146 0.000 1.148 187 T CB -0.265 68.788 68.868 0.308 0.000 0.863 187 T HN 0.615 nan 8.240 nan 0.000 0.436 188 E N 0.817 121.035 120.200 0.030 0.000 2.077 188 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 188 E C 2.607 179.203 176.600 -0.007 0.000 0.989 188 E CA 1.253 57.654 56.400 0.002 0.000 0.800 188 E CB -0.124 29.536 29.700 -0.067 0.000 0.746 188 E HN 0.312 nan 8.360 nan 0.000 0.452 189 S N 1.002 116.679 115.700 -0.039 0.000 2.368 189 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 189 S C 1.911 176.598 174.600 0.144 0.000 1.029 189 S CA 0.621 58.792 58.200 -0.047 0.000 0.988 189 S CB -0.198 62.829 63.200 -0.288 0.000 0.838 189 S HN 0.129 nan 8.310 nan 0.000 0.462 190 L N 2.200 123.557 121.223 0.225 0.000 2.042 190 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 190 L C 2.470 179.442 176.870 0.169 0.000 1.076 190 L CA 1.782 56.760 54.840 0.229 0.000 0.749 190 L CB -0.771 41.336 42.059 0.080 0.000 0.893 190 L HN 0.237 nan 8.230 nan 0.000 0.432 191 Q N 0.168 120.030 119.800 0.102 0.000 2.050 191 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 191 Q C 2.224 178.270 176.000 0.076 0.000 0.980 191 Q CA 2.077 57.921 55.803 0.068 0.000 0.840 191 Q CB -0.126 28.638 28.738 0.044 0.000 0.898 191 Q HN 0.564 nan 8.270 nan 0.000 0.424 192 K N -0.024 120.412 120.400 0.061 0.000 2.103 192 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 192 K C 2.288 178.934 176.600 0.078 0.000 1.048 192 K CA 1.346 57.657 56.287 0.041 0.000 0.930 192 K CB -0.076 32.419 32.500 -0.009 0.000 0.716 192 K HN 0.212 nan 8.250 nan 0.000 0.444 193 L N 0.096 121.399 121.223 0.134 0.000 2.209 193 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 193 L C 2.518 179.553 176.870 0.275 0.000 1.094 193 L CA 1.243 56.185 54.840 0.169 0.000 0.790 193 L CB -0.402 41.761 42.059 0.173 0.000 0.932 193 L HN 0.340 nan 8.230 nan 0.000 0.447 194 T N -3.756 110.977 114.554 0.298 0.000 3.039 194 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 194 T C 1.585 176.419 174.700 0.222 0.000 1.052 194 T CA 0.307 62.592 62.100 0.308 0.000 1.125 194 T CB 0.153 69.175 68.868 0.257 0.000 0.908 194 T HN 0.157 nan 8.240 nan 0.000 0.473 195 L N -0.161 121.153 121.223 0.151 0.000 2.730 195 L HA 0.481 4.821 4.340 -0.000 0.000 0.236 195 L C 2.017 178.937 176.870 0.084 0.000 1.061 195 L CA 0.087 54.997 54.840 0.117 0.000 0.898 195 L CB -0.198 41.900 42.059 0.065 0.000 1.270 195 L HN 0.390 nan 8.230 nan 0.000 0.500 196 G N -0.421 108.421 108.800 0.070 0.000 2.514 196 G HA2 0.118 4.078 3.960 -0.000 0.000 0.245 196 G HA3 0.118 4.078 3.960 -0.000 0.000 0.245 196 G C 0.496 175.425 174.900 0.047 0.000 1.488 196 G CA 0.185 45.313 45.100 0.047 0.000 1.063 196 G HN 0.122 nan 8.290 nan 0.000 0.557 197 S N -0.196 115.522 115.700 0.030 0.000 2.663 197 S HA 0.370 4.840 4.470 -0.000 0.000 0.243 197 S C 1.780 176.393 174.600 0.021 0.000 1.009 197 S CA 0.316 58.531 58.200 0.025 0.000 0.988 197 S CB 0.933 64.141 63.200 0.014 0.000 0.896 197 S HN 0.769 nan 8.310 nan 0.000 0.502 198 A N 1.458 124.292 122.820 0.024 0.000 1.933 198 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 198 A C 0.741 178.352 177.584 0.046 0.000 1.175 198 A CA 1.001 53.050 52.037 0.020 0.000 0.628 198 A CB -0.253 18.751 19.000 0.008 0.000 0.814 198 A HN 0.491 nan 8.150 nan 0.000 0.444 199 L N -1.331 119.919 121.223 0.045 0.000 2.330 199 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 199 L C 0.558 177.445 176.870 0.027 0.000 1.013 199 L CA -0.911 53.949 54.840 0.034 0.000 0.816 199 L CB 1.666 43.735 42.059 0.018 0.000 1.287 199 L HN 0.197 nan 8.230 nan 0.000 0.435 200 A N 1.248 124.078 122.820 0.016 0.000 2.448 200 A HA 0.404 4.723 4.320 -0.000 0.000 0.239 200 A C 1.322 178.912 177.584 0.009 0.000 1.080 200 A CA 0.546 52.589 52.037 0.010 0.000 0.779 200 A CB 0.271 19.273 19.000 0.003 0.000 1.026 200 A HN 0.986 nan 8.150 nan 0.000 0.499 201 A N 1.689 124.513 122.820 0.007 0.000 1.917 201 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 201 A C -0.139 177.438 177.584 -0.011 0.000 1.182 201 A CA 2.224 54.263 52.037 0.004 0.000 0.633 201 A CB -1.772 17.229 19.000 0.001 0.000 0.819 201 A HN 0.654 nan 8.150 nan 0.000 0.448 202 P HA -0.101 nan 4.420 nan 0.000 0.216 202 P C 1.321 178.584 177.300 -0.062 0.000 1.153 202 P CA 1.298 64.374 63.100 -0.041 0.000 0.844 202 P CB -0.074 31.605 31.700 -0.035 0.000 0.787 203 Q N -0.695 119.076 119.800 -0.049 0.000 2.124 203 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 203 Q C 2.338 178.318 176.000 -0.034 0.000 0.977 203 Q CA 1.351 57.116 55.803 -0.065 0.000 0.850 203 Q CB -0.665 28.048 28.738 -0.041 0.000 0.901 203 Q HN 0.163 nan 8.270 nan 0.000 0.429 204 R N 0.094 120.602 120.500 0.013 0.000 2.073 204 R HA -0.238 4.101 4.340 -0.000 0.000 0.234 204 R C 2.133 178.471 176.300 0.063 0.000 1.134 204 R CA 1.669 57.821 56.100 0.085 0.000 0.952 204 R CB -0.108 30.241 30.300 0.082 0.000 0.850 204 R HN 0.165 nan 8.270 nan 0.000 0.433 205 Q N 0.874 120.666 119.800 -0.013 0.000 2.096 205 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 205 Q C 1.989 177.900 176.000 -0.148 0.000 0.982 205 Q CA 2.349 58.111 55.803 -0.067 0.000 0.850 205 Q CB -0.224 28.465 28.738 -0.082 0.000 0.901 205 Q HN 0.534 nan 8.270 nan 0.000 0.422 206 Q N -1.362 118.303 119.800 -0.224 0.000 2.020 206 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 206 Q C 1.833 177.460 176.000 -0.622 0.000 0.982 206 Q CA 1.684 57.182 55.803 -0.508 0.000 0.838 206 Q CB -0.455 27.915 28.738 -0.614 0.000 0.899 206 Q HN 0.468 nan 8.270 nan 0.000 0.423 207 F N 0.240 119.919 119.950 -0.450 0.000 2.126 207 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 207 F C 1.895 177.694 175.800 -0.001 0.000 1.096 207 F CA 1.362 59.281 58.000 -0.136 0.000 1.255 207 F CB -0.567 38.439 39.000 0.010 0.000 0.997 207 F HN -0.034 nan 8.300 nan 0.000 0.479 208 V N 0.340 120.205 119.914 -0.081 0.000 2.343 208 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 208 V C 2.120 178.141 176.094 -0.121 0.000 1.051 208 V CA 2.244 64.485 62.300 -0.099 0.000 1.036 208 V CB -0.667 31.168 31.823 0.020 0.000 0.654 208 V HN 0.270 nan 8.190 nan 0.000 0.451 209 D N -1.260 119.046 120.400 -0.157 0.000 2.178 209 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 209 D C 1.966 178.270 176.300 0.008 0.000 0.974 209 D CA 0.876 54.804 54.000 -0.121 0.000 0.841 209 D CB -0.156 40.546 40.800 -0.164 0.000 0.953 209 D HN 0.498 nan 8.370 nan 0.000 0.478 210 W N 1.141 122.395 121.300 -0.077 0.000 2.388 210 W HA 0.016 4.676 4.660 -0.000 0.000 0.294 210 W C 2.278 178.708 176.519 -0.148 0.000 1.212 210 W CA 0.203 57.499 57.345 -0.082 0.000 1.271 210 W CB -1.053 28.388 29.460 -0.032 0.000 1.126 210 W HN 0.043 nan 8.180 nan 0.000 0.535 211 L N 0.135 121.353 121.223 -0.008 0.000 2.056 211 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 211 L C 2.404 179.248 176.870 -0.045 0.000 1.078 211 L CA 1.317 56.096 54.840 -0.101 0.000 0.749 211 L CB -0.780 41.149 42.059 -0.218 0.000 0.901 211 L HN -0.129 nan 8.230 nan 0.000 0.433 212 K N -0.042 120.348 120.400 -0.018 0.000 2.147 212 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 212 K C 1.786 178.372 176.600 -0.024 0.000 1.049 212 K CA 1.212 57.494 56.287 -0.009 0.000 0.936 212 K CB -0.322 32.154 32.500 -0.040 0.000 0.722 212 K HN 0.374 nan 8.250 nan 0.000 0.446 213 G N 1.157 109.950 108.800 -0.011 0.000 3.181 213 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.219 213 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.219 213 G C 0.123 174.968 174.900 -0.092 0.000 1.182 213 G CA -0.400 44.686 45.100 -0.023 0.000 0.791 213 G HN 0.174 nan 8.290 nan 0.000 0.537 214 N N 0.842 119.474 118.700 -0.113 0.000 2.412 214 N HA 0.052 4.792 4.740 -0.000 0.000 0.254 214 N C 1.699 177.078 175.510 -0.217 0.000 1.232 214 N CA 0.968 53.904 53.050 -0.189 0.000 0.880 214 N CB 1.087 39.468 38.487 -0.176 0.000 1.076 214 N HN 0.039 nan 8.380 nan 0.000 0.458 215 T N -1.730 112.635 114.554 -0.315 0.000 3.044 215 T HA -0.014 4.336 4.350 -0.000 0.000 0.250 215 T C 1.329 175.907 174.700 -0.202 0.000 1.081 215 T CA 0.865 62.800 62.100 -0.276 0.000 1.040 215 T CB -0.449 68.178 68.868 -0.400 0.000 0.962 215 T HN 0.566 nan 8.240 nan 0.000 0.506 216 T N -2.087 112.343 114.554 -0.206 0.000 3.069 216 T HA 0.365 4.715 4.350 -0.000 0.000 0.252 216 T C 1.734 176.348 174.700 -0.144 0.000 1.053 216 T CA 0.344 62.349 62.100 -0.159 0.000 0.964 216 T CB -0.021 68.743 68.868 -0.172 0.000 1.005 216 T HN 0.373 nan 8.240 nan 0.000 0.532 217 G N 1.017 109.719 108.800 -0.163 0.000 3.502 217 G HA2 0.135 4.095 3.960 -0.000 0.000 0.267 217 G HA3 0.135 4.095 3.960 -0.000 0.000 0.267 217 G C 1.041 175.842 174.900 -0.165 0.000 1.090 217 G CA -0.443 44.565 45.100 -0.155 0.000 0.795 217 G HN 0.315 nan 8.290 nan 0.000 0.535 218 N N 1.126 119.684 118.700 -0.237 0.000 2.272 218 N HA -0.078 4.661 4.740 -0.000 0.000 0.185 218 N C 1.072 176.309 175.510 -0.455 0.000 1.014 218 N CA 0.884 53.705 53.050 -0.381 0.000 0.870 218 N CB -0.088 38.082 38.487 -0.527 0.000 0.975 218 N HN 0.438 nan 8.380 nan 0.000 0.433 219 H N -0.645 118.391 119.070 -0.056 0.000 2.520 219 H HA 0.298 4.854 4.556 -0.000 0.000 0.284 219 H C 0.985 176.280 175.328 -0.055 0.000 1.037 219 H CA -0.085 55.934 56.048 -0.049 0.000 1.168 219 H CB 1.030 30.770 29.762 -0.036 0.000 1.497 219 H HN 0.185 nan 8.280 nan 0.000 0.547 220 R N -0.264 120.230 120.500 -0.010 0.000 2.051 220 R HA 0.309 4.649 4.340 -0.000 0.000 0.121 220 R C 1.893 178.163 176.300 -0.050 0.000 1.832 220 R CA -0.559 55.520 56.100 -0.035 0.000 1.595 220 R CB 0.216 30.474 30.300 -0.070 0.000 1.315 220 R HN -0.063 nan 8.270 nan 0.000 0.472 221 I N 1.486 122.018 120.570 -0.063 0.000 2.226 221 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 221 I C 2.476 178.570 176.117 -0.038 0.000 1.100 221 I CA 1.366 62.641 61.300 -0.041 0.000 1.374 221 I CB -0.259 37.724 38.000 -0.029 0.000 1.057 221 I HN 0.266 nan 8.210 nan 0.000 0.413 222 R N 0.679 121.147 120.500 -0.052 0.000 2.139 222 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 222 R C 2.324 178.580 176.300 -0.073 0.000 1.145 222 R CA 1.499 57.566 56.100 -0.055 0.000 0.976 222 R CB -0.462 29.791 30.300 -0.079 0.000 0.866 222 R HN 0.387 nan 8.270 nan 0.000 0.449 223 A N 0.547 123.324 122.820 -0.072 0.000 2.121 223 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 223 A C 2.045 179.586 177.584 -0.072 0.000 1.154 223 A CA 1.466 53.465 52.037 -0.063 0.000 0.679 223 A CB -0.204 18.782 19.000 -0.022 0.000 0.795 223 A HN 0.383 nan 8.150 nan 0.000 0.458 224 A N -0.575 122.202 122.820 -0.072 0.000 2.267 224 A HA 0.456 4.776 4.320 -0.000 0.000 0.213 224 A C 0.900 178.402 177.584 -0.136 0.000 1.192 224 A CA 0.709 52.696 52.037 -0.083 0.000 0.851 224 A CB -0.516 18.453 19.000 -0.052 0.000 0.881 224 A HN 0.989 nan 8.150 nan 0.000 0.494 225 V N -3.366 116.449 119.914 -0.165 0.000 2.769 225 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 225 V C -3.128 172.690 176.094 -0.460 0.000 1.058 225 V CA -2.886 59.218 62.300 -0.327 0.000 0.952 225 V CB 1.032 32.766 31.823 -0.148 0.000 1.019 225 V HN 0.064 nan 8.190 nan 0.000 0.445 226 P HA 0.200 nan 4.420 nan 0.000 0.264 226 P C 0.759 177.787 177.300 -0.453 0.000 1.183 226 P CA 0.541 63.221 63.100 -0.700 0.000 0.763 226 P CB 0.843 31.897 31.700 -1.076 0.000 0.807 227 A N 3.332 126.016 122.820 -0.227 0.000 2.125 227 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 227 A C 1.448 179.024 177.584 -0.013 0.000 1.156 227 A CA 1.449 53.427 52.037 -0.098 0.000 0.671 227 A CB -0.798 18.162 19.000 -0.068 0.000 0.794 227 A HN 0.588 nan 8.150 nan 0.000 0.459 228 D N -1.306 119.097 120.400 0.005 0.000 2.348 228 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 228 D C -0.203 176.324 176.300 0.378 0.000 0.970 228 D CA 0.357 54.460 54.000 0.173 0.000 0.889 228 D CB -0.136 40.801 40.800 0.227 0.000 0.912 228 D HN 0.562 nan 8.370 nan 0.000 0.524 229 W N 1.493 122.813 121.300 0.033 0.000 2.376 229 W HA 0.567 5.227 4.660 -0.000 0.000 0.322 229 W C 0.334 176.902 176.519 0.082 0.000 1.160 229 W CA -2.012 55.373 57.345 0.068 0.000 1.218 229 W CB 0.509 30.011 29.460 0.070 0.000 1.205 229 W HN -0.229 nan 8.180 nan 0.000 0.559 230 A N 2.209 125.228 122.820 0.332 0.000 2.388 230 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 230 A C -0.784 177.046 177.584 0.410 0.000 1.095 230 A CA -0.290 51.898 52.037 0.251 0.000 0.791 230 A CB 0.456 19.497 19.000 0.068 0.000 1.029 230 A HN 0.463 nan 8.150 nan 0.000 0.489 231 V N 1.275 121.368 119.914 0.298 0.000 2.808 231 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 231 V C 0.415 176.637 176.094 0.215 0.000 1.099 231 V CA -0.052 62.419 62.300 0.285 0.000 0.920 231 V CB 2.236 34.155 31.823 0.160 0.000 1.014 231 V HN 1.315 nan 8.190 nan 0.000 0.425 232 G N 2.809 111.759 108.800 0.249 0.000 2.461 232 G HA2 0.785 4.744 3.960 -0.000 0.000 0.323 232 G HA3 0.785 4.744 3.960 -0.000 0.000 0.323 232 G C -1.483 173.437 174.900 0.033 0.000 1.229 232 G CA -0.294 44.876 45.100 0.117 0.000 0.941 232 G HN 0.760 nan 8.290 nan 0.000 0.477 233 D N 0.102 120.469 120.400 -0.056 0.000 2.596 233 D HA 0.589 5.228 4.640 -0.000 0.000 0.262 233 D C -1.311 174.827 176.300 -0.270 0.000 1.210 233 D CA -0.872 53.047 54.000 -0.135 0.000 0.873 233 D CB 2.677 43.395 40.800 -0.137 0.000 1.408 233 D HN 0.322 nan 8.370 nan 0.000 0.441 234 K N 0.264 120.339 120.400 -0.542 0.000 2.482 234 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 234 K C -0.840 175.360 176.600 -0.668 0.000 0.936 234 K CA -0.347 55.573 56.287 -0.612 0.000 0.791 234 K CB 1.678 33.763 32.500 -0.691 0.000 1.213 234 K HN 0.610 nan 8.250 nan 0.000 0.428 235 T N -0.261 114.044 114.554 -0.415 0.000 2.912 235 T HA 0.861 5.211 4.350 -0.000 0.000 0.280 235 T C 0.215 174.752 174.700 -0.272 0.000 0.989 235 T CA -0.755 61.140 62.100 -0.340 0.000 0.995 235 T CB 1.618 70.335 68.868 -0.252 0.000 1.077 235 T HN 0.591 nan 8.240 nan 0.000 0.531 236 G N -0.234 108.429 108.800 -0.230 0.000 2.719 236 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 236 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 236 G C -1.258 173.544 174.900 -0.163 0.000 1.411 236 G CA -0.861 44.157 45.100 -0.136 0.000 0.991 236 G HN 0.838 nan 8.290 nan 0.000 0.509 237 T N 1.196 115.658 114.554 -0.153 0.000 3.187 237 T HA 0.194 4.543 4.350 -0.000 0.000 0.328 237 T C 0.533 175.163 174.700 -0.117 0.000 0.951 237 T CA -0.384 61.581 62.100 -0.226 0.000 1.049 237 T CB 0.905 69.547 68.868 -0.377 0.000 1.015 237 T HN 0.557 nan 8.240 nan 0.000 0.461 238 c N 1.730 120.314 118.600 -0.025 0.000 2.468 238 c HA 0.372 4.941 4.570 -0.000 0.000 0.277 238 c C 2.386 176.508 174.090 0.053 0.000 1.400 238 c CA 1.080 57.440 56.329 0.052 0.000 1.770 238 c CB -1.248 41.334 42.510 0.120 0.000 1.905 238 c HN 1.243 nan 8.230 nan 0.000 0.519 239 G N 0.127 108.941 108.800 0.024 0.000 3.079 239 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 239 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 239 G C 0.325 175.298 174.900 0.122 0.000 1.335 239 G CA 0.308 45.451 45.100 0.071 0.000 0.822 239 G HN 0.944 nan 8.290 nan 0.000 0.545 240 V N -2.615 117.373 119.914 0.123 0.000 3.036 240 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 240 V C 1.154 177.365 176.094 0.195 0.000 1.070 240 V CA -0.116 62.232 62.300 0.079 0.000 1.056 240 V CB 0.500 32.367 31.823 0.073 0.000 1.084 240 V HN 1.270 nan 8.190 nan 0.000 0.471 241 Y N 0.921 121.275 120.300 0.090 0.000 3.108 241 Y HA -0.135 4.415 4.550 -0.000 0.000 0.208 241 Y C 1.678 177.664 175.900 0.143 0.000 1.245 241 Y CA 1.042 59.196 58.100 0.090 0.000 1.171 241 Y CB -1.730 36.778 38.460 0.080 0.000 1.331 241 Y HN 1.564 nan 8.280 nan 0.000 0.534 242 G N 0.617 109.563 108.800 0.244 0.000 2.450 242 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.302 242 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.302 242 G C 0.161 175.321 174.900 0.432 0.000 0.957 242 G CA 0.864 46.175 45.100 0.351 0.000 1.005 242 G HN 0.532 nan 8.290 nan 0.000 0.514 243 T N 0.422 115.172 114.554 0.327 0.000 2.733 243 T HA 0.708 5.058 4.350 -0.000 0.000 0.294 243 T C 0.402 175.192 174.700 0.150 0.000 0.956 243 T CA 0.549 62.816 62.100 0.279 0.000 0.987 243 T CB 1.524 70.549 68.868 0.263 0.000 0.920 243 T HN 1.435 nan 8.240 nan 0.000 0.470 244 A N 4.321 127.208 122.820 0.111 0.000 2.610 244 A HA 0.876 5.195 4.320 -0.000 0.000 0.291 244 A C -1.039 176.464 177.584 -0.134 0.000 1.086 244 A CA -1.181 50.823 52.037 -0.056 0.000 0.677 244 A CB 1.611 20.524 19.000 -0.146 0.000 1.278 244 A HN 0.882 nan 8.150 nan 0.000 0.414 245 N N -0.158 118.381 118.700 -0.269 0.000 3.179 245 N HA 0.696 5.436 4.740 -0.000 0.000 0.250 245 N C -1.877 173.360 175.510 -0.455 0.000 1.507 245 N CA -0.479 52.258 53.050 -0.522 0.000 0.883 245 N CB 1.604 39.411 38.487 -1.134 0.000 1.435 245 N HN 0.565 nan 8.380 nan 0.000 0.532 246 D N -1.960 118.136 120.400 -0.507 0.000 2.787 246 D HA 0.354 4.993 4.640 -0.000 0.000 0.215 246 D C -1.948 174.226 176.300 -0.209 0.000 1.246 246 D CA -0.340 53.443 54.000 -0.362 0.000 0.798 246 D CB 0.983 41.641 40.800 -0.236 0.000 1.649 246 D HN 0.564 nan 8.370 nan 0.000 0.507 247 Y N 0.745 120.985 120.300 -0.100 0.000 2.570 247 Y HA 0.972 5.521 4.550 -0.000 0.000 0.345 247 Y C -1.093 174.790 175.900 -0.029 0.000 1.014 247 Y CA -1.332 56.764 58.100 -0.007 0.000 1.063 247 Y CB 1.424 39.947 38.460 0.105 0.000 1.272 247 Y HN 0.502 nan 8.280 nan 0.000 0.477 248 A N 1.060 124.023 122.820 0.239 0.000 2.604 248 A HA 0.719 5.039 4.320 -0.000 0.000 0.295 248 A C -2.174 175.440 177.584 0.050 0.000 1.067 248 A CA -0.816 51.288 52.037 0.111 0.000 0.683 248 A CB 1.338 20.361 19.000 0.039 0.000 1.281 248 A HN 0.783 nan 8.150 nan 0.000 0.407 249 V N 1.270 121.165 119.914 -0.031 0.000 2.417 249 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 249 V C -0.381 175.518 176.094 -0.326 0.000 1.024 249 V CA -0.528 61.606 62.300 -0.276 0.000 0.861 249 V CB 1.363 32.913 31.823 -0.455 0.000 0.985 249 V HN 0.698 nan 8.190 nan 0.000 0.436 250 V N 3.751 123.456 119.914 -0.349 0.000 2.495 250 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 250 V C -0.768 175.163 176.094 -0.272 0.000 1.031 250 V CA -0.621 61.623 62.300 -0.093 0.000 0.871 250 V CB 2.270 34.149 31.823 0.093 0.000 0.988 250 V HN 0.856 nan 8.190 nan 0.000 0.432 251 W N 5.561 126.842 121.300 -0.032 0.000 2.309 251 W HA 0.367 5.027 4.660 -0.000 0.000 0.332 251 W C -2.486 173.791 176.519 -0.402 0.000 0.962 251 W CA -1.741 55.510 57.345 -0.158 0.000 1.497 251 W CB 1.578 30.982 29.460 -0.093 0.000 1.308 251 W HN 0.431 nan 8.180 nan 0.000 0.384 255 G N 1.692 110.432 108.800 -0.099 0.000 2.273 255 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 255 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 255 G C -0.090 174.758 174.900 -0.086 0.000 1.047 255 G CA 0.690 45.751 45.100 -0.066 0.000 0.869 255 G HN 1.012 nan 8.290 nan 0.000 0.502 256 R N -1.065 119.359 120.500 -0.126 0.000 2.692 256 R HA 0.648 4.987 4.340 -0.000 0.000 0.269 256 R C 0.191 176.410 176.300 -0.135 0.000 1.030 256 R CA -0.243 55.775 56.100 -0.136 0.000 0.882 256 R CB 0.739 30.919 30.300 -0.199 0.000 1.250 256 R HN 0.925 nan 8.270 nan 0.000 0.465 257 A N 3.056 125.809 122.820 -0.111 0.000 2.425 257 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 257 A C -2.273 175.206 177.584 -0.175 0.000 1.077 257 A CA -1.049 50.925 52.037 -0.103 0.000 0.781 257 A CB -0.119 18.834 19.000 -0.077 0.000 1.020 257 A HN 0.394 nan 8.150 nan 0.000 0.494 258 P HA 0.324 nan 4.420 nan 0.000 0.271 258 P C -0.833 176.283 177.300 -0.306 0.000 1.218 258 P CA 0.267 63.120 63.100 -0.412 0.000 0.780 258 P CB 0.428 31.752 31.700 -0.627 0.000 0.901 259 I N 1.677 122.063 120.570 -0.308 0.000 2.433 259 I HA 0.305 4.474 4.170 -0.000 0.000 0.292 259 I C -0.520 175.490 176.117 -0.178 0.000 1.001 259 I CA -0.924 60.268 61.300 -0.181 0.000 1.119 259 I CB 1.944 39.887 38.000 -0.095 0.000 1.289 259 I HN -0.044 nan 8.210 nan 0.000 0.438 260 V N 7.163 127.012 119.914 -0.110 0.000 2.417 260 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 260 V C -0.268 175.836 176.094 0.018 0.000 1.024 260 V CA -0.586 61.681 62.300 -0.055 0.000 0.861 260 V CB 1.576 33.384 31.823 -0.026 0.000 0.985 260 V HN 0.594 nan 8.190 nan 0.000 0.436 261 L N 2.590 123.851 121.223 0.064 0.000 2.469 261 L HA 1.116 5.456 4.340 -0.000 0.000 0.256 261 L C -0.821 176.157 176.870 0.180 0.000 1.006 261 L CA -0.805 54.099 54.840 0.106 0.000 0.832 261 L CB 2.354 44.452 42.059 0.065 0.000 1.421 261 L HN 0.655 nan 8.230 nan 0.000 0.410 262 A N 1.657 124.606 122.820 0.215 0.000 2.422 262 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 262 A C -1.347 176.365 177.584 0.212 0.000 1.041 262 A CA -0.590 51.621 52.037 0.291 0.000 0.708 262 A CB 2.111 21.374 19.000 0.439 0.000 1.257 262 A HN 0.606 nan 8.150 nan 0.000 0.414 263 V N 2.716 122.689 119.914 0.099 0.000 2.483 263 V HA 0.514 4.633 4.120 -0.000 0.000 0.297 263 V C -1.423 174.560 176.094 -0.185 0.000 1.027 263 V CA -0.380 61.917 62.300 -0.005 0.000 0.855 263 V CB 1.105 32.903 31.823 -0.043 0.000 0.995 263 V HN 0.807 nan 8.190 nan 0.000 0.424 264 Y N 2.169 122.279 120.300 -0.316 0.000 2.485 264 Y HA 0.760 5.309 4.550 -0.000 0.000 0.345 264 Y C 0.576 176.233 175.900 -0.405 0.000 0.998 264 Y CA -0.592 57.259 58.100 -0.415 0.000 1.059 264 Y CB 2.573 40.605 38.460 -0.714 0.000 1.234 264 Y HN 0.737 nan 8.280 nan 0.000 0.461 265 T N 0.470 115.061 114.554 0.062 0.000 2.901 265 T HA 0.957 5.307 4.350 -0.000 0.000 0.293 265 T C -0.945 174.077 174.700 0.538 0.000 1.084 265 T CA -1.063 61.204 62.100 0.278 0.000 1.008 265 T CB 2.714 71.603 68.868 0.036 0.000 1.170 265 T HN 0.872 nan 8.240 nan 0.000 0.509 266 R N -0.055 120.810 120.500 0.609 0.000 2.709 266 R HA 0.801 5.141 4.340 -0.000 0.000 0.270 266 R C -1.915 174.633 176.300 0.413 0.000 1.038 266 R CA -1.262 55.118 56.100 0.467 0.000 0.872 266 R CB 0.977 31.476 30.300 0.332 0.000 1.259 266 R HN 1.080 nan 8.270 nan 0.000 0.473 267 A N 1.029 124.017 122.820 0.280 0.000 2.566 267 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 267 A C -2.484 175.202 177.584 0.169 0.000 1.112 267 A CA -1.740 50.378 52.037 0.134 0.000 0.707 267 A CB 1.835 20.820 19.000 -0.026 0.000 1.302 267 A HN 0.591 nan 8.150 nan 0.000 0.409 268 P HA -0.006 nan 4.420 nan 0.000 0.219 268 P C -0.106 177.340 177.300 0.242 0.000 1.150 268 P CA 1.042 64.218 63.100 0.127 0.000 0.814 268 P CB 0.142 31.876 31.700 0.055 0.000 0.787 269 N N -0.610 118.189 118.700 0.164 0.000 2.405 269 N HA 0.096 4.835 4.740 -0.000 0.000 0.299 269 N C 0.782 176.135 175.510 -0.261 0.000 1.075 269 N CA -0.506 52.575 53.050 0.051 0.000 0.884 269 N CB 1.657 40.131 38.487 -0.022 0.000 1.194 269 N HN -0.110 nan 8.380 nan 0.000 0.491 270 K N 0.710 120.699 120.400 -0.686 0.000 2.152 270 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 270 K C -0.006 176.285 176.600 -0.515 0.000 1.048 270 K CA 1.576 57.116 56.287 -1.245 0.000 0.933 270 K CB 0.216 32.224 32.500 -0.820 0.000 0.721 270 K HN 0.385 nan 8.250 nan 0.000 0.447 271 D N 0.777 121.016 120.400 -0.268 0.000 2.349 271 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 271 D C -0.470 175.778 176.300 -0.087 0.000 1.016 271 D CA 0.360 54.279 54.000 -0.135 0.000 0.870 271 D CB -0.014 40.733 40.800 -0.088 0.000 0.917 271 D HN 0.153 nan 8.370 nan 0.000 0.524 272 D N 1.776 122.121 120.400 -0.093 0.000 2.493 272 D HA -0.026 4.613 4.640 -0.000 0.000 0.240 272 D C 0.558 176.862 176.300 0.007 0.000 1.142 272 D CA 0.544 54.512 54.000 -0.053 0.000 0.872 272 D CB 0.709 41.472 40.800 -0.061 0.000 1.173 272 D HN 0.030 nan 8.370 nan 0.000 0.467 273 K N 2.819 123.226 120.400 0.011 0.000 2.249 273 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 273 K C 0.841 177.536 176.600 0.158 0.000 1.033 273 K CA -0.571 55.745 56.287 0.047 0.000 0.946 273 K CB 0.959 33.442 32.500 -0.028 0.000 1.005 273 K HN 0.594 nan 8.250 nan 0.000 0.469 274 H N -0.371 118.809 119.070 0.182 0.000 2.660 274 H HA 0.152 4.707 4.556 -0.000 0.000 0.374 274 H C -0.786 174.670 175.328 0.212 0.000 1.291 274 H CA -0.236 55.964 56.048 0.252 0.000 1.437 274 H CB 1.123 30.967 29.762 0.137 0.000 1.509 274 H HN 0.414 nan 8.280 nan 0.000 0.614 275 S N 0.287 116.062 115.700 0.125 0.000 2.776 275 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 275 S C 0.486 175.083 174.600 -0.005 0.000 1.160 275 S CA -0.715 57.471 58.200 -0.023 0.000 1.051 275 S CB 1.102 64.332 63.200 0.050 0.000 1.037 275 S HN 0.729 nan 8.310 nan 0.000 0.485 276 E N 3.060 123.273 120.200 0.022 0.000 2.110 276 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 276 E C 2.188 178.779 176.600 -0.016 0.000 0.988 276 E CA 1.228 57.649 56.400 0.034 0.000 0.804 276 E CB -0.096 29.640 29.700 0.061 0.000 0.745 276 E HN 0.790 nan 8.360 nan 0.000 0.458 277 A N 1.078 123.879 122.820 -0.032 0.000 1.908 277 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 277 A C 2.499 180.049 177.584 -0.056 0.000 1.181 277 A CA 1.321 53.337 52.037 -0.035 0.000 0.627 277 A CB -0.659 18.323 19.000 -0.030 0.000 0.818 277 A HN 0.125 nan 8.150 nan 0.000 0.445 278 V N 0.023 119.879 119.914 -0.096 0.000 2.515 278 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 278 V C 2.365 178.374 176.094 -0.142 0.000 1.058 278 V CA 1.788 63.998 62.300 -0.151 0.000 1.064 278 V CB -0.635 30.981 31.823 -0.345 0.000 0.675 278 V HN 0.566 nan 8.190 nan 0.000 0.461 279 I N 0.445 120.933 120.570 -0.137 0.000 2.252 279 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 279 I C 2.668 178.749 176.117 -0.059 0.000 1.102 279 I CA 1.448 62.686 61.300 -0.103 0.000 1.385 279 I CB -0.542 37.395 38.000 -0.105 0.000 1.064 279 I HN 0.288 nan 8.210 nan 0.000 0.414 280 A N 0.772 123.562 122.820 -0.049 0.000 1.877 280 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 280 A C 2.549 180.111 177.584 -0.037 0.000 1.186 280 A CA 1.833 53.848 52.037 -0.036 0.000 0.620 280 A CB -0.875 18.109 19.000 -0.026 0.000 0.822 280 A HN 0.422 nan 8.150 nan 0.000 0.443 281 A N -0.152 122.641 122.820 -0.045 0.000 1.908 281 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 281 A C 2.489 180.045 177.584 -0.047 0.000 1.181 281 A CA 2.176 54.181 52.037 -0.053 0.000 0.627 281 A CB -0.977 17.989 19.000 -0.057 0.000 0.818 281 A HN 1.069 nan 8.150 nan 0.000 0.445 282 A N -0.208 122.609 122.820 -0.005 0.000 1.930 282 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 282 A C 2.501 180.158 177.584 0.122 0.000 1.175 282 A CA 1.960 54.061 52.037 0.106 0.000 0.627 282 A CB -0.993 18.099 19.000 0.153 0.000 0.815 282 A HN 1.053 nan 8.150 nan 0.000 0.443 283 A N 0.140 122.991 122.820 0.052 0.000 1.883 283 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 283 A C 2.242 179.841 177.584 0.026 0.000 1.186 283 A CA 1.584 53.647 52.037 0.044 0.000 0.624 283 A CB -0.533 18.473 19.000 0.011 0.000 0.822 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 R N -0.483 120.008 120.500 -0.015 0.000 2.083 284 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 284 R C 2.106 178.374 176.300 -0.052 0.000 1.137 284 R CA 1.613 57.688 56.100 -0.041 0.000 0.951 284 R CB -0.734 29.526 30.300 -0.067 0.000 0.851 284 R HN 0.532 nan 8.270 nan 0.000 0.434 285 L N 0.311 121.475 121.223 -0.098 0.000 2.042 285 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 285 L C 2.770 179.618 176.870 -0.036 0.000 1.076 285 L CA 1.327 56.044 54.840 -0.204 0.000 0.749 285 L CB -0.695 41.001 42.059 -0.606 0.000 0.893 285 L HN 0.263 nan 8.230 nan 0.000 0.432 286 A N 0.183 123.078 122.820 0.125 0.000 1.902 286 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 286 A C 2.252 179.883 177.584 0.078 0.000 1.181 286 A CA 1.367 53.510 52.037 0.177 0.000 0.623 286 A CB -0.623 18.478 19.000 0.168 0.000 0.818 286 A HN 0.345 nan 8.150 nan 0.000 0.443 287 L N -0.894 120.362 121.223 0.055 0.000 2.027 287 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 287 L C 2.588 179.482 176.870 0.040 0.000 1.074 287 L CA 1.642 56.516 54.840 0.057 0.000 0.745 287 L CB -0.624 41.475 42.059 0.067 0.000 0.898 287 L HN 0.435 nan 8.230 nan 0.000 0.433 288 E N 0.141 120.347 120.200 0.010 0.000 2.058 288 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 288 E C 2.143 178.745 176.600 0.004 0.000 0.997 288 E CA 1.183 57.580 56.400 -0.004 0.000 0.801 288 E CB -0.350 29.325 29.700 -0.041 0.000 0.746 288 E HN 0.552 nan 8.360 nan 0.000 0.450 289 G N 0.192 109.000 108.800 0.013 0.000 2.559 289 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 289 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 289 G C 1.318 176.233 174.900 0.024 0.000 1.126 289 G CA 0.251 45.368 45.100 0.030 0.000 0.778 289 G HN 0.117 nan 8.290 nan 0.000 0.543 290 L N -0.736 120.499 121.223 0.020 0.000 2.554 290 L HA 0.308 4.648 4.340 -0.000 0.000 0.225 290 L C 1.871 178.749 176.870 0.012 0.000 1.104 290 L CA 0.543 55.388 54.840 0.008 0.000 0.866 290 L CB 0.406 42.466 42.059 0.002 0.000 1.047 290 L HN 0.329 nan 8.230 nan 0.000 0.468 291 G N 0.091 108.903 108.800 0.021 0.000 2.148 291 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 291 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 291 G C 0.079 175.004 174.900 0.042 0.000 0.993 291 G CA -0.018 45.095 45.100 0.023 0.000 0.661 291 G HN 0.046 nan 8.290 nan 0.000 0.518 292 V N 0.000 119.952 119.914 0.063 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 62.372 62.300 0.120 0.000 1.235 292 V CB 0.000 31.938 31.823 0.192 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556