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 2nro_1_B DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMDGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI RRRGEDISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIQPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.852 54.840 0.020 0.000 0.813 7 L CB 0.000 42.078 42.059 0.032 0.000 0.961 8 M N 2.429 122.016 119.600 -0.021 0.000 2.188 8 M HA 0.265 4.747 4.480 0.003 0.000 0.354 8 M C 0.490 176.733 176.300 -0.096 0.000 1.342 8 M CA -0.005 55.238 55.300 -0.096 0.000 1.117 8 M CB 1.048 33.531 32.600 -0.194 0.000 1.670 8 M HN 0.359 nan 8.290 nan 0.000 0.466 9 S N 5.038 120.674 115.700 -0.105 0.000 2.584 9 S HA 0.082 4.554 4.470 0.003 0.000 0.270 9 S C 0.988 175.522 174.600 -0.110 0.000 1.346 9 S CA -0.813 57.337 58.200 -0.083 0.000 1.018 9 S CB 0.944 64.098 63.200 -0.077 0.000 0.899 9 S HN 0.959 nan 8.310 nan 0.000 0.542 10 L N 0.787 121.973 121.223 -0.063 0.000 2.056 10 L HA -0.083 4.258 4.340 0.003 0.000 0.207 10 L C 2.369 179.175 176.870 -0.107 0.000 1.078 10 L CA 2.566 57.364 54.840 -0.069 0.000 0.749 10 L CB -0.916 41.154 42.059 0.017 0.000 0.901 10 L HN 1.063 nan 8.230 nan 0.000 0.433 11 D N -1.194 119.156 120.400 -0.082 0.000 2.144 11 D HA -0.216 4.426 4.640 0.003 0.000 0.199 11 D C 1.757 177.980 176.300 -0.128 0.000 0.984 11 D CA 1.924 55.871 54.000 -0.089 0.000 0.834 11 D CB 0.160 40.922 40.800 -0.063 0.000 0.955 11 D HN 0.163 nan 8.370 nan 0.000 0.465 12 T N -0.597 113.863 114.554 -0.157 0.000 2.777 12 T HA -0.006 4.346 4.350 0.003 0.000 0.266 12 T C 1.973 176.491 174.700 -0.303 0.000 1.040 12 T CA 1.319 63.299 62.100 -0.200 0.000 1.141 12 T CB -0.510 68.233 68.868 -0.207 0.000 0.868 12 T HN 0.343 nan 8.240 nan 0.000 0.444 13 A N 1.352 123.937 122.820 -0.392 0.000 1.858 13 A HA -0.004 4.318 4.320 0.003 0.000 0.216 13 A C 2.305 179.727 177.584 -0.270 0.000 1.190 13 A CA 1.201 52.904 52.037 -0.556 0.000 0.617 13 A CB -1.043 17.694 19.000 -0.438 0.000 0.827 13 A HN 0.447 nan 8.150 nan 0.000 0.443 14 L N -0.484 120.613 121.223 -0.210 0.000 1.997 14 L HA -0.320 4.022 4.340 0.003 0.000 0.216 14 L C 2.408 179.178 176.870 -0.168 0.000 1.074 14 L CA 2.269 56.997 54.840 -0.186 0.000 0.763 14 L CB -0.566 41.398 42.059 -0.158 0.000 0.890 14 L HN 0.563 nan 8.230 nan 0.000 0.434 15 N N -1.096 117.517 118.700 -0.145 0.000 2.188 15 N HA -0.217 4.525 4.740 0.003 0.000 0.184 15 N C 1.715 177.171 175.510 -0.090 0.000 1.018 15 N CA 0.926 53.911 53.050 -0.109 0.000 0.858 15 N CB 0.044 38.477 38.487 -0.091 0.000 0.989 15 N HN 0.313 nan 8.380 nan 0.000 0.426 16 E N 0.584 120.727 120.200 -0.095 0.000 2.072 16 E HA -0.117 4.235 4.350 0.003 0.000 0.191 16 E C 1.880 178.492 176.600 0.021 0.000 0.985 16 E CA 0.948 57.345 56.400 -0.005 0.000 0.801 16 E CB 0.152 29.861 29.700 0.015 0.000 0.750 16 E HN 0.292 nan 8.360 nan 0.000 0.452 17 M N 0.077 119.614 119.600 -0.104 0.000 2.065 17 M HA -0.216 4.266 4.480 0.003 0.000 0.259 17 M C 2.280 178.413 176.300 -0.279 0.000 1.071 17 M CA 1.517 56.568 55.300 -0.415 0.000 1.109 17 M CB -0.297 31.851 32.600 -0.752 0.000 1.313 17 M HN 0.172 nan 8.290 nan 0.000 0.408 18 L N -0.281 120.808 121.223 -0.224 0.000 2.093 18 L HA -0.175 4.167 4.340 0.003 0.000 0.208 18 L C 2.796 179.595 176.870 -0.117 0.000 1.085 18 L CA 1.483 56.213 54.840 -0.183 0.000 0.755 18 L CB -0.841 41.129 42.059 -0.148 0.000 0.904 18 L HN 0.460 nan 8.230 nan 0.000 0.435 19 S N -0.145 115.512 115.700 -0.071 0.000 2.419 19 S HA -0.161 4.311 4.470 0.003 0.000 0.233 19 S C 2.003 176.614 174.600 0.019 0.000 1.016 19 S CA 0.652 58.841 58.200 -0.019 0.000 0.974 19 S CB -0.294 62.906 63.200 0.000 0.000 0.786 19 S HN 0.407 nan 8.310 nan 0.000 0.492 20 R N 0.590 121.102 120.500 0.020 0.000 2.153 20 R HA 0.229 4.571 4.340 0.003 0.000 0.218 20 R C 0.421 176.791 176.300 0.117 0.000 1.072 20 R CA 0.349 56.521 56.100 0.120 0.000 0.990 20 R CB -0.538 29.902 30.300 0.235 0.000 0.889 20 R HN 0.327 nan 8.270 nan 0.000 0.452 21 V N 1.895 121.748 119.914 -0.102 0.000 2.811 21 V HA 0.047 4.168 4.120 0.003 0.000 0.302 21 V C 0.391 176.530 176.094 0.075 0.000 1.063 21 V CA 0.533 62.792 62.300 -0.069 0.000 1.088 21 V CB 1.611 33.258 31.823 -0.293 0.000 0.982 21 V HN 0.147 nan 8.190 nan 0.000 0.485 22 T N 5.988 120.640 114.554 0.164 0.000 2.815 22 T HA 0.406 4.758 4.350 0.003 0.000 0.289 22 T C -2.519 172.241 174.700 0.101 0.000 1.000 22 T CA -0.909 61.266 62.100 0.125 0.000 0.958 22 T CB 1.557 70.518 68.868 0.155 0.000 0.944 22 T HN 0.474 nan 8.240 nan 0.000 0.442 23 P HA 0.145 nan 4.420 nan 0.000 0.267 23 P C -0.226 177.105 177.300 0.052 0.000 1.200 23 P CA -0.704 62.421 63.100 0.042 0.000 0.772 23 P CB 0.408 32.120 31.700 0.020 0.000 0.855 24 L N 2.251 123.504 121.223 0.049 0.000 2.482 24 L HA 0.083 4.425 4.340 0.003 0.000 0.273 24 L C 1.669 178.558 176.870 0.032 0.000 1.228 24 L CA 1.320 56.187 54.840 0.046 0.000 0.827 24 L CB -0.433 41.651 42.059 0.041 0.000 1.099 24 L HN 0.618 nan 8.230 nan 0.000 0.494 25 T N -2.256 112.315 114.554 0.030 0.000 2.992 25 T HA 0.375 4.727 4.350 0.003 0.000 0.255 25 T C 0.594 175.305 174.700 0.019 0.000 0.938 25 T CA 0.282 62.396 62.100 0.022 0.000 0.895 25 T CB -0.050 68.832 68.868 0.023 0.000 1.221 25 T HN 0.582 nan 8.240 nan 0.000 0.512 26 A N 2.557 125.389 122.820 0.020 0.000 2.540 26 A HA 0.512 4.833 4.320 0.003 0.000 0.239 26 A C 0.295 177.887 177.584 0.014 0.000 1.061 26 A CA -0.249 51.798 52.037 0.017 0.000 0.758 26 A CB -0.123 18.888 19.000 0.018 0.000 0.991 26 A HN 0.777 nan 8.150 nan 0.000 0.502 27 Q N 1.296 121.103 119.800 0.012 0.000 2.451 27 Q HA 0.748 5.090 4.340 0.003 0.000 0.281 27 Q C -0.906 175.100 176.000 0.010 0.000 1.099 27 Q CA -0.927 54.882 55.803 0.010 0.000 0.806 27 Q CB 1.782 30.525 28.738 0.009 0.000 1.419 27 Q HN 0.794 nan 8.270 nan 0.000 0.427 28 E N 0.233 120.438 120.200 0.009 0.000 2.429 28 E HA 0.565 4.917 4.350 0.003 0.000 0.276 28 E C -1.229 175.376 176.600 0.008 0.000 0.953 28 E CA -1.069 55.336 56.400 0.009 0.000 0.787 28 E CB 2.194 31.900 29.700 0.010 0.000 1.307 28 E HN 0.507 nan 8.360 nan 0.000 0.458 29 T N 1.922 116.482 114.554 0.009 0.000 2.770 29 T HA 0.510 4.862 4.350 0.003 0.000 0.283 29 T C -0.441 174.265 174.700 0.010 0.000 0.988 29 T CA -0.517 61.589 62.100 0.009 0.000 0.957 29 T CB 0.292 69.166 68.868 0.010 0.000 0.930 29 T HN 0.290 nan 8.240 nan 0.000 0.443 30 L N 4.377 125.606 121.223 0.010 0.000 2.371 30 L HA 0.544 4.886 4.340 0.003 0.000 0.262 30 L C -2.512 174.367 176.870 0.013 0.000 1.006 30 L CA -2.947 51.901 54.840 0.012 0.000 0.818 30 L CB 2.251 44.317 42.059 0.013 0.000 1.354 30 L HN 0.320 nan 8.230 nan 0.000 0.415 31 P HA 0.082 nan 4.420 nan 0.000 0.267 31 P C 0.910 178.222 177.300 0.020 0.000 1.200 31 P CA -0.176 62.934 63.100 0.017 0.000 0.772 31 P CB 0.592 32.302 31.700 0.018 0.000 0.855 32 L N 2.447 123.683 121.223 0.020 0.000 2.021 32 L HA -0.199 4.142 4.340 0.003 0.000 0.215 32 L C 2.315 179.205 176.870 0.033 0.000 1.074 32 L CA 1.622 56.475 54.840 0.021 0.000 0.760 32 L CB -1.005 41.068 42.059 0.024 0.000 0.889 32 L HN 0.257 nan 8.230 nan 0.000 0.433 33 V N -0.211 119.725 119.914 0.035 0.000 2.982 33 V HA -0.253 3.869 4.120 0.003 0.000 0.265 33 V C 1.852 177.977 176.094 0.052 0.000 1.122 33 V CA 1.691 64.017 62.300 0.044 0.000 1.143 33 V CB -0.317 31.524 31.823 0.031 0.000 0.726 33 V HN 0.571 nan 8.190 nan 0.000 0.507 34 Q N -2.121 117.706 119.800 0.045 0.000 2.198 34 Q HA 0.150 4.492 4.340 0.003 0.000 0.209 34 Q C 1.428 177.460 176.000 0.053 0.000 0.848 34 Q CA 0.204 56.036 55.803 0.048 0.000 0.974 34 Q CB 0.412 29.169 28.738 0.032 0.000 1.115 34 Q HN 0.664 nan 8.270 nan 0.000 0.494 35 C N 0.508 119.838 119.300 0.051 0.000 2.754 35 C HA 0.220 4.682 4.460 0.003 0.000 0.276 35 C C 0.629 175.630 174.990 0.018 0.000 1.264 35 C CA -0.804 58.226 59.018 0.020 0.000 1.700 35 C CB -1.445 26.283 27.740 -0.020 0.000 1.885 35 C HN 0.416 nan 8.230 nan 0.000 0.607 36 F N 1.502 121.434 119.950 -0.029 0.000 2.578 36 F HA 0.420 4.949 4.527 0.003 0.000 0.376 36 F C 1.419 177.200 175.800 -0.031 0.000 1.085 36 F CA 1.962 59.943 58.000 -0.033 0.000 1.260 36 F CB 0.445 39.431 39.000 -0.025 0.000 1.095 36 F HN 0.453 nan 8.300 nan 0.000 0.573 37 G N 3.888 112.424 108.800 -0.439 0.000 2.184 37 G HA2 -0.263 3.699 3.960 0.003 0.000 0.264 37 G HA3 -0.263 3.699 3.960 0.003 0.000 0.264 37 G C 0.490 175.321 174.900 -0.115 0.000 0.975 37 G CA -0.114 44.876 45.100 -0.184 0.000 0.642 37 G HN 0.614 nan 8.290 nan 0.000 0.536 38 R N -0.060 120.370 120.500 -0.115 0.000 2.549 38 R HA 0.593 4.935 4.340 0.003 0.000 0.267 38 R C 0.375 176.617 176.300 -0.097 0.000 1.045 38 R CA -0.772 55.285 56.100 -0.073 0.000 1.115 38 R CB 0.593 30.869 30.300 -0.042 0.000 1.121 38 R HN 0.181 nan 8.270 nan 0.000 0.543 39 I N 3.028 123.560 120.570 -0.063 0.000 2.328 39 I HA 0.216 4.388 4.170 0.003 0.000 0.287 39 I C 0.713 176.804 176.117 -0.045 0.000 1.012 39 I CA -0.803 60.461 61.300 -0.060 0.000 1.195 39 I CB 0.635 38.611 38.000 -0.041 0.000 1.350 39 I HN 0.357 nan 8.210 nan 0.000 0.464 40 L N 5.010 126.202 121.223 -0.052 0.000 2.601 40 L HA -0.070 4.272 4.340 0.003 0.000 0.277 40 L C 1.539 178.403 176.870 -0.009 0.000 1.219 40 L CA 0.106 54.930 54.840 -0.027 0.000 0.915 40 L CB 0.963 43.011 42.059 -0.017 0.000 1.160 40 L HN 0.799 nan 8.230 nan 0.000 0.494 41 A N 2.955 125.774 122.820 -0.002 0.000 1.935 41 A HA 0.069 4.391 4.320 0.003 0.000 0.214 41 A C 0.882 178.473 177.584 0.010 0.000 1.178 41 A CA 0.689 52.729 52.037 0.004 0.000 0.640 41 A CB 0.100 19.104 19.000 0.006 0.000 0.825 41 A HN 0.649 nan 8.150 nan 0.000 0.447 42 S N 0.314 116.023 115.700 0.015 0.000 2.570 42 S HA 0.434 4.906 4.470 0.003 0.000 0.286 42 S C -1.480 173.138 174.600 0.030 0.000 1.099 42 S CA -0.905 57.307 58.200 0.020 0.000 0.913 42 S CB 1.308 64.518 63.200 0.017 0.000 1.085 42 S HN 0.333 nan 8.310 nan 0.000 0.480 43 D N 1.553 121.972 120.400 0.031 0.000 2.506 43 D HA 0.106 4.748 4.640 0.003 0.000 0.234 43 D C -0.295 176.035 176.300 0.049 0.000 1.143 43 D CA 0.323 54.348 54.000 0.042 0.000 0.871 43 D CB 0.450 41.265 40.800 0.025 0.000 1.190 43 D HN 0.145 nan 8.370 nan 0.000 0.459 44 V N 3.260 123.222 119.914 0.081 0.000 2.385 44 V HA 0.137 4.259 4.120 0.003 0.000 0.269 44 V C 0.310 176.419 176.094 0.026 0.000 1.043 44 V CA -0.547 61.800 62.300 0.078 0.000 0.906 44 V CB 1.320 33.245 31.823 0.170 0.000 0.995 44 V HN 0.204 nan 8.190 nan 0.000 0.467 45 V N 4.264 124.184 119.914 0.010 0.000 2.398 45 V HA 0.319 4.441 4.120 0.003 0.000 0.286 45 V C 0.576 176.659 176.094 -0.018 0.000 1.026 45 V CA -0.403 61.889 62.300 -0.013 0.000 0.868 45 V CB 1.746 33.564 31.823 -0.008 0.000 0.982 45 V HN 0.857 nan 8.190 nan 0.000 0.443 46 S N 6.869 122.546 115.700 -0.038 0.000 2.515 46 S HA 0.175 4.647 4.470 0.003 0.000 0.285 46 S C -1.060 173.523 174.600 -0.029 0.000 1.265 46 S CA -0.760 57.417 58.200 -0.038 0.000 1.079 46 S CB 0.676 63.842 63.200 -0.058 0.000 0.877 46 S HN 0.722 nan 8.310 nan 0.000 0.493 47 P HA 0.202 nan 4.420 nan 0.000 0.257 47 P C -0.493 176.788 177.300 -0.030 0.000 1.281 47 P CA 0.062 63.150 63.100 -0.020 0.000 0.826 47 P CB -0.292 31.402 31.700 -0.011 0.000 1.237 48 L N -4.458 116.741 121.223 -0.040 0.000 2.669 48 L HA 0.677 5.019 4.340 0.003 0.000 0.255 48 L C -0.961 175.869 176.870 -0.066 0.000 1.123 48 L CA -1.097 53.708 54.840 -0.058 0.000 0.941 48 L CB 0.222 42.242 42.059 -0.065 0.000 1.552 48 L HN -0.417 nan 8.230 nan 0.000 0.394 49 D N 0.325 120.673 120.400 -0.088 0.000 2.229 49 D HA 0.646 5.288 4.640 0.003 0.000 0.249 49 D C -0.982 175.268 176.300 -0.083 0.000 1.027 49 D CA -0.113 53.837 54.000 -0.083 0.000 0.923 49 D CB 2.624 43.369 40.800 -0.092 0.000 1.174 49 D HN 0.377 nan 8.370 nan 0.000 0.443 50 V N 3.171 123.048 119.914 -0.062 0.000 2.524 50 V HA 0.266 4.388 4.120 0.003 0.000 0.297 50 V C -2.263 173.810 176.094 -0.034 0.000 1.035 50 V CA -1.521 60.751 62.300 -0.047 0.000 0.867 50 V CB 2.108 33.909 31.823 -0.037 0.000 1.004 50 V HN 0.398 nan 8.190 nan 0.000 0.426 51 P HA 0.195 nan 4.420 nan 0.000 0.274 51 P C 0.901 178.153 177.300 -0.079 0.000 1.256 51 P CA 0.147 63.232 63.100 -0.025 0.000 0.795 51 P CB 1.143 32.850 31.700 0.012 0.000 1.038 52 G N 0.191 108.914 108.800 -0.129 0.000 2.505 52 G HA2 -0.065 3.897 3.960 0.003 0.000 0.214 52 G HA3 -0.065 3.897 3.960 0.003 0.000 0.214 52 G C -0.047 174.570 174.900 -0.472 0.000 1.237 52 G CA 0.522 45.404 45.100 -0.364 0.000 0.802 52 G HN 0.441 nan 8.290 nan 0.000 0.549 53 F N 0.797 120.758 119.950 0.019 0.000 2.425 53 F HA 0.362 4.891 4.527 0.003 0.000 0.331 53 F C -0.229 175.580 175.800 0.015 0.000 1.085 53 F CA -1.214 56.798 58.000 0.020 0.000 1.028 53 F CB 1.148 40.163 39.000 0.025 0.000 1.177 53 F HN -0.074 nan 8.300 nan 0.000 0.487 54 D N 2.813 123.333 120.400 0.200 0.000 2.581 54 D HA -0.026 4.616 4.640 0.003 0.000 0.238 54 D C -0.167 176.204 176.300 0.117 0.000 1.145 54 D CA 0.580 54.653 54.000 0.122 0.000 0.866 54 D CB 0.005 40.864 40.800 0.100 0.000 1.151 54 D HN 0.576 nan 8.370 nan 0.000 0.500 55 N N -0.232 118.516 118.700 0.080 0.000 2.469 55 N HA 0.231 4.973 4.740 0.003 0.000 0.286 55 N C -0.879 174.646 175.510 0.026 0.000 1.275 55 N CA -0.766 52.317 53.050 0.055 0.000 0.790 55 N CB 1.555 40.083 38.487 0.067 0.000 1.446 55 N HN 0.128 nan 8.380 nan 0.000 0.501 56 S N -0.740 114.960 115.700 0.001 0.000 2.499 56 S HA 0.401 4.873 4.470 0.003 0.000 0.275 56 S C 1.071 175.669 174.600 -0.004 0.000 1.257 56 S CA -0.198 57.995 58.200 -0.012 0.000 1.050 56 S CB 0.253 63.424 63.200 -0.048 0.000 0.937 56 S HN 0.695 nan 8.310 nan 0.000 0.490 57 A N 5.315 128.137 122.820 0.003 0.000 2.119 57 A HA 0.305 4.627 4.320 0.003 0.000 0.217 57 A C 0.737 178.320 177.584 -0.002 0.000 1.153 57 A CA 0.757 52.797 52.037 0.005 0.000 0.692 57 A CB -0.224 18.783 19.000 0.012 0.000 0.799 57 A HN 0.796 nan 8.150 nan 0.000 0.458 58 M N -1.569 118.024 119.600 -0.013 0.000 2.716 58 M HA 0.329 4.811 4.480 0.003 0.000 0.278 58 M C -1.748 174.519 176.300 -0.055 0.000 1.281 58 M CA -0.808 54.478 55.300 -0.023 0.000 0.814 58 M CB 1.895 34.489 32.600 -0.010 0.000 1.719 58 M HN -0.098 nan 8.290 nan 0.000 0.457 59 D N 1.111 121.472 120.400 -0.066 0.000 2.317 59 D HA 0.606 5.248 4.640 0.003 0.000 0.252 59 D C 0.032 176.244 176.300 -0.147 0.000 1.174 59 D CA 0.710 54.640 54.000 -0.117 0.000 0.866 59 D CB 1.004 41.746 40.800 -0.097 0.000 1.127 59 D HN 0.724 nan 8.370 nan 0.000 0.467 60 G N 1.114 109.765 108.800 -0.249 0.000 2.435 60 G HA2 0.265 4.227 3.960 0.003 0.000 0.228 60 G HA3 0.265 4.227 3.960 0.003 0.000 0.228 60 G C -1.817 172.796 174.900 -0.477 0.000 1.198 60 G CA -0.678 44.263 45.100 -0.264 0.000 0.948 60 G HN 0.290 nan 8.290 nan 0.000 0.487 61 Y N 0.772 121.068 120.300 -0.007 0.000 2.361 61 Y HA 0.680 5.232 4.550 0.003 0.000 0.337 61 Y C 0.593 176.519 175.900 0.042 0.000 0.965 61 Y CA -0.336 57.777 58.100 0.021 0.000 1.091 61 Y CB 2.251 40.812 38.460 0.169 0.000 1.182 61 Y HN 0.752 nan 8.280 nan 0.000 0.450 62 A N 3.489 126.320 122.820 0.020 0.000 2.409 62 A HA 0.653 4.975 4.320 0.003 0.000 0.267 62 A C -0.145 177.507 177.584 0.112 0.000 1.127 62 A CA -0.228 51.798 52.037 -0.020 0.000 0.795 62 A CB -0.250 18.602 19.000 -0.245 0.000 1.061 62 A HN 0.776 nan 8.150 nan 0.000 0.502 63 V N 0.710 120.787 119.914 0.272 0.000 3.167 63 V HA 0.862 4.984 4.120 0.003 0.000 0.310 63 V C -0.414 175.874 176.094 0.323 0.000 1.207 63 V CA -1.359 61.147 62.300 0.343 0.000 1.059 63 V CB 1.656 33.465 31.823 -0.023 0.000 1.079 63 V HN 0.945 nan 8.190 nan 0.000 0.446 64 R N 0.109 120.675 120.500 0.109 0.000 2.873 64 R HA 0.681 5.023 4.340 0.003 0.000 0.264 64 R C 0.584 176.836 176.300 -0.080 0.000 1.026 64 R CA -0.766 55.311 56.100 -0.039 0.000 1.002 64 R CB 1.781 31.961 30.300 -0.200 0.000 1.174 64 R HN 0.696 nan 8.270 nan 0.000 0.488 65 L N 0.761 121.941 121.223 -0.072 0.000 2.217 65 L HA -0.025 4.317 4.340 0.003 0.000 0.211 65 L C 2.095 178.914 176.870 -0.084 0.000 1.107 65 L CA 1.272 56.069 54.840 -0.072 0.000 0.783 65 L CB -0.326 41.705 42.059 -0.046 0.000 0.919 65 L HN 0.836 nan 8.230 nan 0.000 0.442 66 A N -0.045 122.718 122.820 -0.094 0.000 1.898 66 A HA -0.147 4.174 4.320 0.003 0.000 0.214 66 A C 1.870 179.395 177.584 -0.099 0.000 1.183 66 A CA 1.343 53.325 52.037 -0.091 0.000 0.622 66 A CB -0.312 18.630 19.000 -0.097 0.000 0.824 66 A HN 0.300 nan 8.150 nan 0.000 0.444 67 D N 0.423 120.750 120.400 -0.121 0.000 2.144 67 D HA -0.131 4.511 4.640 0.003 0.000 0.199 67 D C 1.770 177.991 176.300 -0.133 0.000 0.984 67 D CA 0.909 54.839 54.000 -0.116 0.000 0.834 67 D CB -0.283 40.449 40.800 -0.114 0.000 0.955 67 D HN 0.344 nan 8.370 nan 0.000 0.465 68 I N 1.159 121.626 120.570 -0.171 0.000 2.439 68 I HA -0.136 4.035 4.170 0.003 0.000 0.251 68 I C 2.430 178.479 176.117 -0.114 0.000 1.139 68 I CA 0.456 61.632 61.300 -0.207 0.000 1.438 68 I CB -1.007 36.846 38.000 -0.245 0.000 1.085 68 I HN -0.115 nan 8.210 nan 0.000 0.427 69 A N 1.342 124.110 122.820 -0.087 0.000 1.908 69 A HA -0.254 4.068 4.320 0.003 0.000 0.218 69 A C 2.487 180.044 177.584 -0.045 0.000 1.181 69 A CA 2.348 54.350 52.037 -0.057 0.000 0.627 69 A CB -0.931 18.037 19.000 -0.052 0.000 0.818 69 A HN 0.559 nan 8.150 nan 0.000 0.445 70 S N -1.060 114.611 115.700 -0.048 0.000 2.462 70 S HA 0.142 4.614 4.470 0.003 0.000 0.243 70 S C 1.696 176.283 174.600 -0.022 0.000 1.003 70 S CA 1.465 59.645 58.200 -0.033 0.000 0.970 70 S CB -1.084 62.095 63.200 -0.034 0.000 0.762 70 S HN 2.094 nan 8.310 nan 0.000 0.510 71 G N 0.491 109.277 108.800 -0.023 0.000 2.186 71 G HA2 -0.342 3.620 3.960 0.003 0.000 0.266 71 G HA3 -0.342 3.620 3.960 0.003 0.000 0.266 71 G C -0.155 174.751 174.900 0.011 0.000 0.982 71 G CA 0.603 45.701 45.100 -0.004 0.000 0.670 71 G HN 0.849 nan 8.290 nan 0.000 0.533 72 Q N 0.493 120.296 119.800 0.006 0.000 2.293 72 Q HA 0.489 4.831 4.340 0.003 0.000 0.261 72 Q C -2.538 173.482 176.000 0.034 0.000 0.960 72 Q CA -2.270 53.542 55.803 0.014 0.000 0.882 72 Q CB 1.635 30.375 28.738 0.003 0.000 1.275 72 Q HN 0.084 nan 8.270 nan 0.000 0.445 73 P HA -0.077 nan 4.420 nan 0.000 0.250 73 P C -0.841 176.486 177.300 0.044 0.000 1.161 73 P CA 0.665 63.793 63.100 0.046 0.000 0.863 73 P CB -0.357 31.353 31.700 0.017 0.000 0.827 74 L N 3.945 125.212 121.223 0.073 0.000 2.260 74 L HA 0.586 4.928 4.340 0.003 0.000 0.289 74 L C -2.398 174.511 176.870 0.065 0.000 1.057 74 L CA -2.645 52.234 54.840 0.066 0.000 0.811 74 L CB 1.063 43.161 42.059 0.065 0.000 1.184 74 L HN 0.074 nan 8.230 nan 0.000 0.429 75 P HA 0.054 nan 4.420 nan 0.000 0.271 75 P C -0.291 177.046 177.300 0.061 0.000 1.233 75 P CA -0.296 62.830 63.100 0.043 0.000 0.789 75 P CB 1.035 32.760 31.700 0.041 0.000 0.951 76 V N 1.598 121.539 119.914 0.046 0.000 2.389 76 V HA 0.192 4.314 4.120 0.003 0.000 0.264 76 V C 1.605 177.701 176.094 0.003 0.000 1.049 76 V CA 0.383 62.707 62.300 0.039 0.000 0.932 76 V CB -0.035 31.822 31.823 0.056 0.000 1.011 76 V HN 0.698 nan 8.190 nan 0.000 0.475 77 A N 4.060 126.868 122.820 -0.019 0.000 2.167 77 A HA 0.587 4.909 4.320 0.003 0.000 0.214 77 A C 1.138 178.627 177.584 -0.159 0.000 1.151 77 A CA 0.989 53.021 52.037 -0.009 0.000 0.735 77 A CB -0.122 18.950 19.000 0.119 0.000 0.802 77 A HN 1.259 nan 8.150 nan 0.000 0.467 78 G N -1.088 107.492 108.800 -0.367 0.000 2.327 78 G HA2 0.430 4.392 3.960 0.003 0.000 0.291 78 G HA3 0.430 4.392 3.960 0.003 0.000 0.291 78 G C -1.753 172.767 174.900 -0.632 0.000 1.290 78 G CA -0.750 44.014 45.100 -0.560 0.000 0.857 78 G HN 0.261 nan 8.290 nan 0.000 0.520 79 K N -0.555 119.502 120.400 -0.573 0.000 2.422 79 K HA 0.729 5.050 4.320 0.003 0.000 0.251 79 K C -0.964 175.335 176.600 -0.501 0.000 0.933 79 K CA -0.844 55.107 56.287 -0.561 0.000 0.798 79 K CB 2.383 34.544 32.500 -0.564 0.000 1.238 79 K HN 0.567 nan 8.250 nan 0.000 0.428 80 S N 2.652 118.009 115.700 -0.572 0.000 2.478 80 S HA 0.648 5.120 4.470 0.003 0.000 0.312 80 S C -1.152 173.160 174.600 -0.480 0.000 1.094 80 S CA -0.684 57.300 58.200 -0.360 0.000 1.081 80 S CB 0.224 63.274 63.200 -0.251 0.000 1.007 80 S HN 0.456 nan 8.310 nan 0.000 0.475 81 F N 2.128 122.039 119.950 -0.064 0.000 2.557 81 F HA 0.654 5.183 4.527 0.003 0.000 0.336 81 F C 1.549 177.328 175.800 -0.036 0.000 1.058 81 F CA -0.592 57.378 58.000 -0.051 0.000 0.988 81 F CB 0.772 39.752 39.000 -0.033 0.000 1.275 81 F HN 0.700 nan 8.300 nan 0.000 0.488 82 A N 1.034 123.964 122.820 0.184 0.000 1.849 82 A HA -0.106 4.215 4.320 0.003 0.000 0.217 82 A C 2.136 179.781 177.584 0.102 0.000 1.202 82 A CA 2.288 54.389 52.037 0.107 0.000 0.629 82 A CB -1.556 17.498 19.000 0.090 0.000 0.834 82 A HN 0.953 nan 8.150 nan 0.000 0.447 83 G N -2.368 106.495 108.800 0.104 0.000 2.985 83 G HA2 0.271 4.233 3.960 0.003 0.000 0.209 83 G HA3 0.271 4.233 3.960 0.003 0.000 0.209 83 G C 0.716 175.670 174.900 0.090 0.000 1.165 83 G CA 0.798 45.946 45.100 0.079 0.000 0.776 83 G HN 0.486 nan 8.290 nan 0.000 0.541 84 Q N 0.852 120.737 119.800 0.142 0.000 2.965 84 Q HA 0.353 4.695 4.340 0.003 0.000 0.288 84 Q C -2.615 173.473 176.000 0.147 0.000 0.974 84 Q CA -2.027 53.875 55.803 0.165 0.000 0.849 84 Q CB 1.690 30.556 28.738 0.214 0.000 1.280 84 Q HN 0.022 nan 8.270 nan 0.000 0.441 85 P HA -0.128 nan 4.420 nan 0.000 0.267 85 P C -1.327 175.857 177.300 -0.193 0.000 1.201 85 P CA 0.224 63.244 63.100 -0.133 0.000 0.775 85 P CB 0.281 31.839 31.700 -0.238 0.000 0.854 86 Y N 2.034 122.098 120.300 -0.394 0.000 2.313 86 Y HA 0.215 4.767 4.550 0.003 0.000 0.332 86 Y C 0.710 176.307 175.900 -0.506 0.000 1.071 86 Y CA 0.121 58.022 58.100 -0.331 0.000 1.169 86 Y CB 0.709 39.011 38.460 -0.262 0.000 1.192 86 Y HN 0.488 nan 8.280 nan 0.000 0.487 87 H N 3.047 121.758 119.070 -0.599 0.000 2.649 87 H HA 0.298 4.856 4.556 0.003 0.000 0.258 87 H C 0.752 175.715 175.328 -0.610 0.000 1.165 87 H CA -0.003 55.769 56.048 -0.459 0.000 1.006 87 H CB 0.556 30.175 29.762 -0.239 0.000 1.743 87 H HN 0.790 nan 8.280 nan 0.000 0.609 88 G N -0.030 108.014 108.800 -1.260 0.000 2.531 88 G HA2 0.025 3.987 3.960 0.003 0.000 0.253 88 G HA3 0.025 3.987 3.960 0.003 0.000 0.253 88 G C 0.756 175.576 174.900 -0.133 0.000 1.439 88 G CA -0.324 44.384 45.100 -0.655 0.000 1.056 88 G HN 0.348 nan 8.290 nan 0.000 0.555 89 E N -1.961 118.343 120.200 0.174 0.000 2.076 89 E HA -0.064 4.288 4.350 0.003 0.000 0.190 89 E C 0.209 177.021 176.600 0.353 0.000 0.979 89 E CA -0.163 56.367 56.400 0.216 0.000 0.807 89 E CB 0.020 29.822 29.700 0.169 0.000 0.761 89 E HN 0.350 nan 8.360 nan 0.000 0.454 90 W N 1.537 122.967 121.300 0.217 0.000 6.544 90 W HA -0.139 4.523 4.660 0.003 0.000 0.423 90 W C -2.291 174.269 176.519 0.069 0.000 1.688 90 W CA -0.200 57.225 57.345 0.133 0.000 1.082 90 W CB -1.773 27.772 29.460 0.142 0.000 2.917 90 W HN 0.097 nan 8.180 nan 0.000 1.481 91 P HA 0.221 nan 4.420 nan 0.000 0.271 91 P C 1.168 178.438 177.300 -0.049 0.000 1.233 91 P CA 1.218 64.352 63.100 0.057 0.000 0.795 91 P CB 0.216 31.963 31.700 0.080 0.000 0.936 92 A N 1.740 124.515 122.820 -0.076 0.000 1.891 92 A HA -0.185 4.137 4.320 0.003 0.000 0.221 92 A C 1.789 179.322 177.584 -0.084 0.000 1.394 92 A CA 2.358 54.331 52.037 -0.106 0.000 0.730 92 A CB -1.967 16.994 19.000 -0.066 0.000 0.845 92 A HN 0.667 nan 8.150 nan 0.000 0.471 93 G N -0.409 108.376 108.800 -0.025 0.000 3.741 93 G HA2 0.446 4.408 3.960 0.003 0.000 0.263 93 G HA3 0.446 4.408 3.960 0.003 0.000 0.263 93 G C 0.211 175.140 174.900 0.048 0.000 1.175 93 G CA 0.758 45.856 45.100 -0.004 0.000 1.642 93 G HN 1.054 nan 8.290 nan 0.000 0.644 94 T N -2.815 111.802 114.554 0.105 0.000 2.865 94 T HA 0.643 4.995 4.350 0.003 0.000 0.294 94 T C -0.048 174.884 174.700 0.386 0.000 1.119 94 T CA -0.610 61.614 62.100 0.207 0.000 1.007 94 T CB 1.859 70.867 68.868 0.232 0.000 1.225 94 T HN 0.637 nan 8.240 nan 0.000 0.515 95 C N 0.734 120.211 119.300 0.294 0.000 2.973 95 C HA 0.902 5.363 4.460 0.003 0.000 0.329 95 C C -1.006 173.960 174.990 -0.039 0.000 1.327 95 C CA -1.109 58.072 59.018 0.273 0.000 1.632 95 C CB 0.583 28.491 27.740 0.280 0.000 2.098 95 C HN 0.904 nan 8.230 nan 0.000 0.469 96 I N 2.152 122.573 120.570 -0.249 0.000 2.411 96 I HA 0.387 4.559 4.170 0.003 0.000 0.284 96 I C 0.246 176.182 176.117 -0.302 0.000 1.012 96 I CA -0.198 60.811 61.300 -0.486 0.000 1.119 96 I CB 1.087 38.536 38.000 -0.918 0.000 1.261 96 I HN 0.875 nan 8.210 nan 0.000 0.448 97 R N 5.579 125.901 120.500 -0.297 0.000 2.504 97 R HA 0.274 4.616 4.340 0.003 0.000 0.291 97 R C -1.117 174.853 176.300 -0.549 0.000 0.974 97 R CA 0.806 56.611 56.100 -0.492 0.000 1.077 97 R CB 0.104 30.156 30.300 -0.414 0.000 0.926 97 R HN 0.698 nan 8.270 nan 0.000 0.407 98 I N 4.022 124.269 120.570 -0.538 0.000 2.865 98 I HA 0.417 4.589 4.170 0.003 0.000 0.302 98 I C -1.319 174.587 176.117 -0.353 0.000 1.140 98 I CA -1.245 59.800 61.300 -0.424 0.000 1.021 98 I CB 1.904 39.725 38.000 -0.298 0.000 1.233 98 I HN 0.612 nan 8.210 nan 0.000 0.427 99 M N 3.679 123.117 119.600 -0.270 0.000 2.465 99 M HA 0.402 4.884 4.480 0.003 0.000 0.316 99 M C -0.471 175.781 176.300 -0.081 0.000 1.121 99 M CA -0.398 54.809 55.300 -0.154 0.000 0.934 99 M CB 1.997 34.543 32.600 -0.090 0.000 1.692 99 M HN 0.487 nan 8.290 nan 0.000 0.444 100 T N 2.445 116.969 114.554 -0.050 0.000 2.891 100 T HA 0.361 4.713 4.350 0.003 0.000 0.296 100 T C 1.191 175.891 174.700 -0.001 0.000 1.025 100 T CA 1.469 63.556 62.100 -0.022 0.000 1.149 100 T CB -0.128 68.734 68.868 -0.010 0.000 1.007 100 T HN 1.012 nan 8.240 nan 0.000 0.528 101 G N 2.036 110.840 108.800 0.007 0.000 2.284 101 G HA2 -0.129 3.833 3.960 0.003 0.000 0.230 101 G HA3 -0.129 3.833 3.960 0.003 0.000 0.230 101 G C 0.396 175.315 174.900 0.033 0.000 1.021 101 G CA -0.028 45.088 45.100 0.027 0.000 0.619 101 G HN 1.297 nan 8.290 nan 0.000 0.510 102 A N 2.699 125.523 122.820 0.007 0.000 2.511 102 A HA 0.557 4.879 4.320 0.003 0.000 0.242 102 A C -1.300 176.275 177.584 -0.015 0.000 1.069 102 A CA 0.033 52.065 52.037 -0.009 0.000 0.763 102 A CB 0.014 18.973 19.000 -0.068 0.000 1.001 102 A HN 0.366 nan 8.150 nan 0.000 0.498 103 P HA 0.094 nan 4.420 nan 0.000 0.267 103 P C -0.090 177.167 177.300 -0.072 0.000 1.205 103 P CA 0.053 63.144 63.100 -0.016 0.000 0.765 103 P CB 0.694 32.337 31.700 -0.094 0.000 0.828 104 V N 6.800 126.695 119.914 -0.031 0.000 2.585 104 V HA 0.083 4.205 4.120 0.003 0.000 0.296 104 V C -1.323 174.739 176.094 -0.054 0.000 1.035 104 V CA -1.049 61.222 62.300 -0.048 0.000 1.084 104 V CB 0.304 32.133 31.823 0.010 0.000 0.953 104 V HN 0.638 nan 8.190 nan 0.000 0.483 105 P HA 0.155 nan 4.420 nan 0.000 0.274 105 P C -0.437 176.958 177.300 0.158 0.000 1.231 105 P CA -0.489 62.589 63.100 -0.038 0.000 0.790 105 P CB 0.562 32.165 31.700 -0.163 0.000 0.951 106 E N 0.501 120.811 120.200 0.183 0.000 2.480 106 E HA 0.214 4.566 4.350 0.003 0.000 0.258 106 E C 1.123 177.905 176.600 0.302 0.000 0.984 106 E CA 0.871 57.393 56.400 0.204 0.000 0.930 106 E CB -0.411 29.378 29.700 0.149 0.000 0.936 106 E HN 0.825 nan 8.360 nan 0.000 0.466 107 G N 2.445 111.365 108.800 0.200 0.000 2.175 107 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 107 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 107 G C 0.424 175.438 174.900 0.190 0.000 0.982 107 G CA -0.101 45.068 45.100 0.114 0.000 0.641 107 G HN 0.700 nan 8.290 nan 0.000 0.527 108 C N 0.518 120.029 119.300 0.351 0.000 2.689 108 C HA 0.626 5.088 4.460 0.003 0.000 0.409 108 C C 1.632 176.729 174.990 0.178 0.000 1.293 108 C CA 0.989 60.227 59.018 0.366 0.000 2.136 108 C CB 0.483 28.370 27.740 0.245 0.000 2.719 108 C HN 0.586 nan 8.230 nan 0.000 0.644 109 E N 1.747 122.035 120.200 0.146 0.000 2.576 109 E HA 0.365 4.717 4.350 0.003 0.000 0.214 109 E C -0.052 176.589 176.600 0.069 0.000 0.859 109 E CA 0.252 56.699 56.400 0.079 0.000 1.399 109 E CB 0.691 30.417 29.700 0.043 0.000 1.374 109 E HN 0.768 nan 8.360 nan 0.000 0.718 110 A N 0.762 123.634 122.820 0.086 0.000 2.601 110 A HA 0.639 4.961 4.320 0.003 0.000 0.291 110 A C -1.442 176.197 177.584 0.090 0.000 1.075 110 A CA -0.558 51.523 52.037 0.073 0.000 0.671 110 A CB 1.562 20.597 19.000 0.058 0.000 1.277 110 A HN -0.037 nan 8.150 nan 0.000 0.417 111 V N 0.068 120.032 119.914 0.084 0.000 2.769 111 V HA 0.713 4.834 4.120 0.003 0.000 0.312 111 V C -0.458 175.717 176.094 0.135 0.000 1.061 111 V CA -0.600 61.760 62.300 0.099 0.000 0.931 111 V CB 1.793 33.643 31.823 0.044 0.000 1.010 111 V HN 0.817 nan 8.190 nan 0.000 0.433 112 V N 3.683 123.724 119.914 0.212 0.000 2.715 112 V HA 0.532 4.654 4.120 0.003 0.000 0.310 112 V C -0.043 176.143 176.094 0.153 0.000 1.054 112 V CA -0.759 61.676 62.300 0.225 0.000 0.928 112 V CB 1.949 34.026 31.823 0.423 0.000 1.007 112 V HN 0.905 nan 8.190 nan 0.000 0.437 113 M N 2.621 122.276 119.600 0.091 0.000 2.228 113 M HA 0.276 4.758 4.480 0.003 0.000 0.326 113 M C 1.163 177.494 176.300 0.051 0.000 1.122 113 M CA -0.022 55.304 55.300 0.044 0.000 1.161 113 M CB 0.196 32.810 32.600 0.023 0.000 1.437 113 M HN 0.743 nan 8.290 nan 0.000 0.465 114 Q N -0.041 119.777 119.800 0.030 0.000 2.541 114 Q HA -0.104 4.238 4.340 0.003 0.000 0.215 114 Q C 0.374 176.375 176.000 0.002 0.000 0.977 114 Q CA 0.927 56.763 55.803 0.055 0.000 0.934 114 Q CB -0.043 28.715 28.738 0.033 0.000 0.988 114 Q HN 0.665 nan 8.270 nan 0.000 0.521 115 E N 1.779 121.975 120.200 -0.005 0.000 2.166 115 E HA -0.048 4.304 4.350 0.003 0.000 0.192 115 E C 0.728 177.314 176.600 -0.024 0.000 0.967 115 E CA 0.795 57.188 56.400 -0.013 0.000 0.840 115 E CB 0.207 29.905 29.700 -0.003 0.000 0.795 115 E HN 0.687 nan 8.360 nan 0.000 0.470 116 Q N 0.399 120.187 119.800 -0.019 0.000 2.414 116 Q HA 0.235 4.577 4.340 0.003 0.000 0.286 116 Q C -0.474 175.460 176.000 -0.110 0.000 0.941 116 Q CA 0.164 55.953 55.803 -0.023 0.000 0.951 116 Q CB 0.191 28.945 28.738 0.028 0.000 1.188 116 Q HN -0.215 nan 8.270 nan 0.000 0.418 117 T N 0.646 115.102 114.554 -0.163 0.000 3.097 117 T HA 0.230 4.582 4.350 0.003 0.000 0.332 117 T C -1.744 172.823 174.700 -0.222 0.000 1.269 117 T CA -0.577 61.320 62.100 -0.337 0.000 1.076 117 T CB 2.094 70.689 68.868 -0.455 0.000 1.209 117 T HN 0.263 nan 8.240 nan 0.000 0.474 118 E N 2.436 122.489 120.200 -0.244 0.000 2.256 118 E HA 0.341 4.693 4.350 0.003 0.000 0.268 118 E C -1.121 175.378 176.600 -0.169 0.000 0.877 118 E CA -0.646 55.664 56.400 -0.150 0.000 0.757 118 E CB 1.651 31.294 29.700 -0.095 0.000 1.183 118 E HN 0.578 nan 8.360 nan 0.000 0.418 119 Q N 3.012 122.740 119.800 -0.120 0.000 2.279 119 Q HA 0.390 4.732 4.340 0.003 0.000 0.256 119 Q C -0.076 175.886 176.000 -0.063 0.000 0.937 119 Q CA -0.208 55.532 55.803 -0.105 0.000 0.933 119 Q CB 1.282 29.985 28.738 -0.058 0.000 1.189 119 Q HN 0.263 nan 8.270 nan 0.000 0.417 120 M N 1.346 120.913 119.600 -0.055 0.000 2.762 120 M HA 0.210 4.692 4.480 0.003 0.000 0.306 120 M C 0.338 176.626 176.300 -0.019 0.000 1.223 120 M CA -1.047 54.234 55.300 -0.031 0.000 0.896 120 M CB 0.905 33.489 32.600 -0.026 0.000 1.684 120 M HN 0.603 nan 8.290 nan 0.000 0.491 121 D N 0.599 120.993 120.400 -0.010 0.000 2.218 121 D HA -0.182 4.460 4.640 0.003 0.000 0.204 121 D C 0.825 177.124 176.300 -0.001 0.000 0.976 121 D CA 1.262 55.260 54.000 -0.004 0.000 0.853 121 D CB -0.581 40.219 40.800 -0.001 0.000 0.939 121 D HN 0.626 nan 8.370 nan 0.000 0.481 122 N N 0.151 118.850 118.700 -0.002 0.000 2.276 122 N HA 0.212 4.954 4.740 0.003 0.000 0.212 122 N C 0.878 176.390 175.510 0.004 0.000 1.127 122 N CA 0.420 53.472 53.050 0.004 0.000 0.834 122 N CB 0.399 38.889 38.487 0.005 0.000 1.014 122 N HN 0.324 nan 8.380 nan 0.000 0.491 123 G N -0.610 108.186 108.800 -0.007 0.000 2.352 123 G HA2 -0.092 3.870 3.960 0.003 0.000 0.324 123 G HA3 -0.092 3.870 3.960 0.003 0.000 0.324 123 G C -1.552 173.314 174.900 -0.057 0.000 1.249 123 G CA -0.433 44.656 45.100 -0.017 0.000 1.053 123 G HN 0.122 nan 8.290 nan 0.000 0.492 124 V N 1.237 121.094 119.914 -0.094 0.000 2.461 124 V HA 0.595 4.717 4.120 0.003 0.000 0.275 124 V C 0.932 176.972 176.094 -0.089 0.000 1.047 124 V CA -0.170 61.985 62.300 -0.242 0.000 0.955 124 V CB 1.304 32.765 31.823 -0.604 0.000 0.988 124 V HN 0.801 nan 8.190 nan 0.000 0.471 125 R N 3.845 124.252 120.500 -0.156 0.000 2.294 125 R HA 0.444 4.786 4.340 0.003 0.000 0.319 125 R C -1.456 174.784 176.300 -0.100 0.000 0.984 125 R CA -0.599 55.491 56.100 -0.017 0.000 0.861 125 R CB 0.752 31.031 30.300 -0.035 0.000 1.104 125 R HN 0.529 nan 8.270 nan 0.000 0.451 126 F N 3.334 123.241 119.950 -0.072 0.000 2.375 126 F HA 0.192 4.720 4.527 0.003 0.000 0.362 126 F C 1.494 177.277 175.800 -0.029 0.000 1.129 126 F CA -0.127 57.841 58.000 -0.053 0.000 1.154 126 F CB 1.765 40.740 39.000 -0.042 0.000 1.205 126 F HN 0.585 nan 8.300 nan 0.000 0.513 127 T N 1.311 115.881 114.554 0.027 0.000 2.746 127 T HA -0.059 4.293 4.350 0.003 0.000 0.267 127 T C 1.363 176.095 174.700 0.054 0.000 1.039 127 T CA 1.378 63.491 62.100 0.022 0.000 1.142 127 T CB -0.011 68.847 68.868 -0.016 0.000 0.866 127 T HN 0.540 nan 8.240 nan 0.000 0.444 128 A N 0.845 123.712 122.820 0.078 0.000 3.538 128 A HA 0.632 4.954 4.320 0.003 0.000 0.174 128 A C 0.130 177.768 177.584 0.090 0.000 1.733 128 A CA -0.626 51.455 52.037 0.072 0.000 0.888 128 A CB 0.414 19.451 19.000 0.061 0.000 1.804 128 A HN 0.308 nan 8.150 nan 0.000 0.626 129 E N -0.785 119.459 120.200 0.073 0.000 2.221 129 E HA 0.579 4.931 4.350 0.003 0.000 0.268 129 E C -1.966 174.673 176.600 0.065 0.000 0.933 129 E CA -0.504 55.931 56.400 0.057 0.000 0.809 129 E CB 1.875 31.596 29.700 0.036 0.000 1.190 129 E HN 0.253 nan 8.360 nan 0.000 0.406 130 V N 3.844 123.782 119.914 0.040 0.000 2.398 130 V HA 0.348 4.470 4.120 0.003 0.000 0.282 130 V C -0.368 175.735 176.094 0.014 0.000 1.014 130 V CA -0.732 61.589 62.300 0.034 0.000 0.838 130 V CB 1.202 33.029 31.823 0.008 0.000 1.018 130 V HN 0.570 nan 8.190 nan 0.000 0.432 131 R N 2.178 122.692 120.500 0.024 0.000 2.643 131 R HA 0.618 4.960 4.340 0.003 0.000 0.272 131 R C 0.296 176.608 176.300 0.020 0.000 0.995 131 R CA -0.279 55.831 56.100 0.017 0.000 1.032 131 R CB 1.693 32.003 30.300 0.018 0.000 1.126 131 R HN 0.648 nan 8.270 nan 0.000 0.505 132 S N 0.645 116.354 115.700 0.015 0.000 2.533 132 S HA 0.391 4.863 4.470 0.003 0.000 0.282 132 S C 0.972 175.586 174.600 0.024 0.000 1.304 132 S CA 1.255 59.467 58.200 0.019 0.000 1.063 132 S CB 0.152 63.359 63.200 0.013 0.000 0.881 132 S HN 0.788 nan 8.310 nan 0.000 0.493 133 G N 3.237 112.055 108.800 0.031 0.000 2.299 133 G HA2 -0.270 3.692 3.960 0.003 0.000 0.237 133 G HA3 -0.270 3.692 3.960 0.003 0.000 0.237 133 G C 0.189 175.109 174.900 0.034 0.000 1.027 133 G CA 0.294 45.412 45.100 0.031 0.000 0.619 133 G HN 0.878 nan 8.290 nan 0.000 0.513 134 Q N 0.972 120.794 119.800 0.036 0.000 2.398 134 Q HA 0.106 4.448 4.340 0.003 0.000 0.329 134 Q C 0.903 176.929 176.000 0.042 0.000 1.079 134 Q CA 1.075 56.902 55.803 0.040 0.000 1.041 134 Q CB -0.067 28.700 28.738 0.048 0.000 1.084 134 Q HN 0.508 nan 8.270 nan 0.000 0.386 135 N N 2.136 120.857 118.700 0.035 0.000 2.708 135 N HA -0.220 4.522 4.740 0.003 0.000 0.251 135 N C -1.192 174.334 175.510 0.027 0.000 1.123 135 N CA 1.314 54.382 53.050 0.030 0.000 0.739 135 N CB -1.227 37.280 38.487 0.034 0.000 1.113 135 N HN 0.526 nan 8.380 nan 0.000 0.561 136 I N 1.019 121.608 120.570 0.030 0.000 2.339 136 I HA 0.177 4.349 4.170 0.003 0.000 0.290 136 I C 0.458 176.592 176.117 0.029 0.000 0.994 136 I CA -0.629 60.690 61.300 0.031 0.000 1.191 136 I CB 1.123 39.147 38.000 0.040 0.000 1.343 136 I HN -0.186 nan 8.210 nan 0.000 0.458 137 R N 5.983 126.501 120.500 0.029 0.000 2.220 137 R HA 0.349 4.690 4.340 0.003 0.000 0.340 137 R C -0.497 175.823 176.300 0.032 0.000 1.076 137 R CA -0.757 55.359 56.100 0.027 0.000 0.920 137 R CB 0.324 30.638 30.300 0.024 0.000 1.062 137 R HN 0.382 nan 8.270 nan 0.000 0.469 138 R N 3.255 123.771 120.500 0.027 0.000 2.205 138 R HA 0.152 4.494 4.340 0.003 0.000 0.342 138 R C -0.634 175.674 176.300 0.013 0.000 1.058 138 R CA -0.465 55.651 56.100 0.027 0.000 0.904 138 R CB 0.468 30.782 30.300 0.023 0.000 1.089 138 R HN 0.697 nan 8.270 nan 0.000 0.471 139 R N 0.953 121.455 120.500 0.004 0.000 5.875 139 R HA 0.158 4.500 4.340 0.003 0.000 0.281 139 R C -0.022 176.262 176.300 -0.026 0.000 0.784 139 R CA 0.170 56.267 56.100 -0.005 0.000 1.503 139 R CB -1.067 29.234 30.300 0.002 0.000 1.352 139 R HN 0.541 nan 8.270 nan 0.000 0.703 140 G N 2.146 110.923 108.800 -0.039 0.000 2.166 140 G HA2 -0.446 3.516 3.960 0.003 0.000 0.260 140 G HA3 -0.446 3.516 3.960 0.003 0.000 0.260 140 G C 0.755 175.638 174.900 -0.029 0.000 0.986 140 G CA 1.044 46.120 45.100 -0.040 0.000 0.683 140 G HN 0.999 nan 8.290 nan 0.000 0.527 141 E N -0.522 119.667 120.200 -0.019 0.000 2.150 141 E HA -0.094 4.258 4.350 0.003 0.000 0.193 141 E C 1.475 178.063 176.600 -0.020 0.000 0.985 141 E CA 1.209 57.601 56.400 -0.015 0.000 0.814 141 E CB -0.144 29.553 29.700 -0.005 0.000 0.752 141 E HN 0.471 nan 8.360 nan 0.000 0.466 142 D N 0.562 120.947 120.400 -0.024 0.000 2.197 142 D HA 0.147 4.788 4.640 0.003 0.000 0.212 142 D C 0.638 176.910 176.300 -0.047 0.000 0.963 142 D CA 0.769 54.752 54.000 -0.030 0.000 0.864 142 D CB 0.708 41.494 40.800 -0.024 0.000 1.009 142 D HN 0.191 nan 8.370 nan 0.000 0.479 143 I N 0.961 121.500 120.570 -0.051 0.000 2.571 143 I HA 0.030 4.202 4.170 0.003 0.000 0.286 143 I C -0.750 175.332 176.117 -0.059 0.000 1.134 143 I CA -0.419 60.840 61.300 -0.068 0.000 1.052 143 I CB 2.156 40.107 38.000 -0.082 0.000 1.237 143 I HN -0.200 nan 8.210 nan 0.000 0.435 144 S N 4.619 120.286 115.700 -0.055 0.000 2.525 144 S HA 0.752 5.224 4.470 0.003 0.000 0.278 144 S C 0.343 174.913 174.600 -0.049 0.000 1.234 144 S CA -0.850 57.321 58.200 -0.048 0.000 1.058 144 S CB 1.748 64.925 63.200 -0.038 0.000 0.983 144 S HN 0.708 nan 8.310 nan 0.000 0.495 145 A N 2.008 124.800 122.820 -0.047 0.000 2.587 145 A HA 0.469 4.791 4.320 0.003 0.000 0.233 145 A C 1.629 179.192 177.584 -0.035 0.000 1.049 145 A CA 0.240 52.251 52.037 -0.042 0.000 0.754 145 A CB -1.302 17.673 19.000 -0.041 0.000 0.977 145 A HN 2.403 nan 8.150 nan 0.000 0.509 146 G N 0.337 109.119 108.800 -0.032 0.000 2.212 146 G HA2 0.099 4.061 3.960 0.003 0.000 0.266 146 G HA3 0.099 4.061 3.960 0.003 0.000 0.266 146 G C 0.654 175.536 174.900 -0.031 0.000 0.978 146 G CA 0.840 45.924 45.100 -0.027 0.000 0.632 146 G HN 2.264 nan 8.290 nan 0.000 0.537 147 A N -0.275 122.520 122.820 -0.042 0.000 2.322 147 A HA 0.700 5.022 4.320 0.003 0.000 0.269 147 A C 0.622 178.170 177.584 -0.060 0.000 1.094 147 A CA 0.224 52.231 52.037 -0.051 0.000 0.807 147 A CB 1.053 20.016 19.000 -0.062 0.000 1.047 147 A HN 1.105 nan 8.150 nan 0.000 0.487 148 V N 2.930 122.808 119.914 -0.060 0.000 2.455 148 V HA 0.110 4.232 4.120 0.003 0.000 0.273 148 V C 1.121 177.137 176.094 -0.131 0.000 1.045 148 V CA 0.114 62.376 62.300 -0.065 0.000 0.976 148 V CB 0.832 32.631 31.823 -0.039 0.000 0.993 148 V HN 0.705 nan 8.190 nan 0.000 0.475 149 V N 4.576 124.377 119.914 -0.187 0.000 2.575 149 V HA 0.226 4.348 4.120 0.003 0.000 0.242 149 V C 0.295 175.995 176.094 -0.658 0.000 1.045 149 V CA 0.976 63.004 62.300 -0.453 0.000 1.065 149 V CB -0.283 31.224 31.823 -0.526 0.000 0.717 149 V HN 0.655 nan 8.190 nan 0.000 0.467 150 F N 1.739 121.680 119.950 -0.015 0.000 2.585 150 F HA 0.543 5.072 4.527 0.003 0.000 0.319 150 F C -2.772 173.017 175.800 -0.017 0.000 1.165 150 F CA -2.321 55.668 58.000 -0.018 0.000 0.949 150 F CB 2.401 41.388 39.000 -0.023 0.000 1.218 150 F HN -0.102 nan 8.300 nan 0.000 0.453 151 P HA 0.224 nan 4.420 nan 0.000 0.278 151 P C -0.521 176.820 177.300 0.068 0.000 1.238 151 P CA -0.259 62.891 63.100 0.083 0.000 0.794 151 P CB 1.175 32.907 31.700 0.054 0.000 0.955 152 A N 2.020 124.866 122.820 0.043 0.000 2.616 152 A HA 0.297 4.619 4.320 0.003 0.000 0.234 152 A C 1.551 179.143 177.584 0.014 0.000 1.024 152 A CA 1.205 53.256 52.037 0.024 0.000 0.758 152 A CB -1.651 17.360 19.000 0.017 0.000 0.939 152 A HN 0.956 nan 8.150 nan 0.000 0.510 153 G N 1.572 110.371 108.800 -0.001 0.000 2.195 153 G HA2 -0.196 3.766 3.960 0.003 0.000 0.246 153 G HA3 -0.196 3.766 3.960 0.003 0.000 0.246 153 G C 0.446 175.330 174.900 -0.026 0.000 0.984 153 G CA 0.482 45.575 45.100 -0.012 0.000 0.633 153 G HN 1.323 nan 8.290 nan 0.000 0.525 154 T N 1.265 115.803 114.554 -0.027 0.000 2.851 154 T HA 0.430 4.782 4.350 0.003 0.000 0.298 154 T C 0.608 175.240 174.700 -0.113 0.000 0.977 154 T CA -0.047 62.018 62.100 -0.058 0.000 1.126 154 T CB 1.270 70.113 68.868 -0.041 0.000 0.916 154 T HN 0.501 nan 8.240 nan 0.000 0.529 155 R N 3.715 124.134 120.500 -0.135 0.000 2.248 155 R HA 0.294 4.636 4.340 0.003 0.000 0.328 155 R C -0.427 175.707 176.300 -0.277 0.000 1.067 155 R CA -0.437 55.555 56.100 -0.181 0.000 0.924 155 R CB 0.041 30.245 30.300 -0.160 0.000 1.013 155 R HN 0.578 nan 8.270 nan 0.000 0.454 156 L N 3.719 124.751 121.223 -0.320 0.000 2.349 156 L HA 0.347 4.689 4.340 0.003 0.000 0.275 156 L C 0.500 177.000 176.870 -0.618 0.000 1.115 156 L CA -0.021 54.577 54.840 -0.404 0.000 0.820 156 L CB 1.569 43.448 42.059 -0.300 0.000 1.135 156 L HN 0.720 nan 8.230 nan 0.000 0.445 157 T N -0.513 113.709 114.554 -0.553 0.000 2.754 157 T HA 0.161 4.513 4.350 0.003 0.000 0.296 157 T C 0.928 175.522 174.700 -0.176 0.000 1.205 157 T CA -0.414 61.305 62.100 -0.636 0.000 1.009 157 T CB 1.811 70.435 68.868 -0.407 0.000 1.368 157 T HN 0.650 nan 8.240 nan 0.000 0.509 158 T N 1.411 116.045 114.554 0.134 0.000 2.849 158 T HA -0.080 4.272 4.350 0.003 0.000 0.270 158 T C 2.047 176.775 174.700 0.046 0.000 1.066 158 T CA 1.353 63.541 62.100 0.146 0.000 1.130 158 T CB -0.395 68.590 68.868 0.194 0.000 0.864 158 T HN 0.628 nan 8.240 nan 0.000 0.481 159 A N 1.459 124.280 122.820 0.002 0.000 1.902 159 A HA -0.109 4.213 4.320 0.003 0.000 0.217 159 A C 2.221 179.789 177.584 -0.027 0.000 1.181 159 A CA 1.573 53.609 52.037 -0.002 0.000 0.623 159 A CB -0.292 18.700 19.000 -0.013 0.000 0.818 159 A HN 0.466 nan 8.150 nan 0.000 0.443 160 E N -0.481 119.603 120.200 -0.195 0.000 2.132 160 E HA 0.187 4.539 4.350 0.003 0.000 0.193 160 E C 1.917 178.383 176.600 -0.223 0.000 0.951 160 E CA 0.284 56.406 56.400 -0.464 0.000 0.843 160 E CB -0.317 28.772 29.700 -1.018 0.000 0.807 160 E HN 0.482 nan 8.360 nan 0.000 0.467 161 L N 1.245 122.370 121.223 -0.163 0.000 1.990 161 L HA -0.155 4.187 4.340 0.003 0.000 0.213 161 L C -0.686 176.197 176.870 0.022 0.000 1.072 161 L CA 1.563 56.369 54.840 -0.058 0.000 0.755 161 L CB -1.359 40.682 42.059 -0.030 0.000 0.889 161 L HN 0.174 nan 8.230 nan 0.000 0.432 162 P HA -0.119 nan 4.420 nan 0.000 0.218 162 P C 1.877 179.227 177.300 0.083 0.000 1.148 162 P CA 1.014 64.149 63.100 0.058 0.000 0.822 162 P CB 0.029 31.763 31.700 0.056 0.000 0.784 163 V N -0.387 119.605 119.914 0.129 0.000 2.358 163 V HA -0.217 3.905 4.120 0.003 0.000 0.246 163 V C 2.344 178.541 176.094 0.171 0.000 1.047 163 V CA 1.538 63.944 62.300 0.177 0.000 1.035 163 V CB -1.014 31.005 31.823 0.326 0.000 0.658 163 V HN 0.053 nan 8.190 nan 0.000 0.452 164 I N 0.560 121.252 120.570 0.203 0.000 2.226 164 I HA -0.226 3.946 4.170 0.003 0.000 0.245 164 I C 2.648 178.816 176.117 0.085 0.000 1.100 164 I CA 1.460 62.852 61.300 0.154 0.000 1.374 164 I CB -0.579 37.499 38.000 0.131 0.000 1.057 164 I HN 0.276 nan 8.210 nan 0.000 0.413 165 A N 0.625 123.486 122.820 0.068 0.000 1.972 165 A HA -0.233 4.089 4.320 0.003 0.000 0.219 165 A C 2.440 180.050 177.584 0.044 0.000 1.169 165 A CA 2.046 54.112 52.037 0.049 0.000 0.635 165 A CB -0.841 18.186 19.000 0.044 0.000 0.810 165 A HN 0.533 nan 8.150 nan 0.000 0.446 166 S N -0.521 115.209 115.700 0.051 0.000 2.507 166 S HA 0.035 4.507 4.470 0.003 0.000 0.235 166 S C 1.236 175.851 174.600 0.025 0.000 0.988 166 S CA 1.174 59.397 58.200 0.038 0.000 0.944 166 S CB -0.478 62.747 63.200 0.042 0.000 0.762 166 S HN 0.460 nan 8.310 nan 0.000 0.526 167 L N 0.513 121.752 121.223 0.028 0.000 2.728 167 L HA 0.431 4.773 4.340 0.003 0.000 0.238 167 L C 1.660 178.539 176.870 0.014 0.000 1.143 167 L CA 0.145 54.993 54.840 0.013 0.000 0.937 167 L CB -0.310 41.758 42.059 0.014 0.000 1.225 167 L HN 0.486 nan 8.230 nan 0.000 0.507 168 G N 1.178 109.991 108.800 0.021 0.000 2.155 168 G HA2 -0.296 3.666 3.960 0.003 0.000 0.257 168 G HA3 -0.296 3.666 3.960 0.003 0.000 0.257 168 G C 0.252 175.165 174.900 0.021 0.000 0.983 168 G CA -0.008 45.104 45.100 0.020 0.000 0.676 168 G HN 0.325 nan 8.290 nan 0.000 0.528 169 I N 0.500 121.086 120.570 0.027 0.000 2.529 169 I HA 0.447 4.619 4.170 0.003 0.000 0.284 169 I C 1.564 177.697 176.117 0.027 0.000 1.082 169 I CA 0.230 61.547 61.300 0.028 0.000 1.406 169 I CB 1.407 39.428 38.000 0.035 0.000 1.405 169 I HN 0.136 nan 8.210 nan 0.000 0.548 170 A N 5.634 128.468 122.820 0.023 0.000 1.942 170 A HA 0.136 4.458 4.320 0.003 0.000 0.209 170 A C 0.505 178.101 177.584 0.020 0.000 1.214 170 A CA 0.486 52.535 52.037 0.021 0.000 0.686 170 A CB 0.105 19.116 19.000 0.018 0.000 0.871 170 A HN 0.786 nan 8.150 nan 0.000 0.460 171 E N -0.462 119.749 120.200 0.019 0.000 2.383 171 E HA 0.565 4.917 4.350 0.003 0.000 0.275 171 E C -1.142 175.469 176.600 0.017 0.000 0.918 171 E CA -0.955 55.456 56.400 0.017 0.000 0.764 171 E CB 2.004 31.712 29.700 0.015 0.000 1.252 171 E HN 0.340 nan 8.360 nan 0.000 0.449 172 V N -2.323 117.599 119.914 0.014 0.000 3.001 172 V HA 0.710 4.831 4.120 0.003 0.000 0.314 172 V C -2.792 173.308 176.094 0.009 0.000 1.099 172 V CA -2.694 59.614 62.300 0.014 0.000 0.989 172 V CB 1.673 33.504 31.823 0.014 0.000 1.040 172 V HN 0.659 nan 8.190 nan 0.000 0.434 173 P HA 0.515 nan 4.420 nan 0.000 0.290 173 P C -0.744 176.558 177.300 0.002 0.000 1.276 173 P CA -0.251 62.854 63.100 0.007 0.000 0.808 173 P CB 1.646 33.352 31.700 0.010 0.000 0.966 174 V N 0.996 120.910 119.914 -0.000 0.000 2.876 174 V HA 0.515 4.637 4.120 0.003 0.000 0.312 174 V C 0.159 176.252 176.094 -0.001 0.000 1.085 174 V CA -1.404 60.892 62.300 -0.006 0.000 0.945 174 V CB 1.566 33.381 31.823 -0.012 0.000 1.017 174 V HN 0.305 nan 8.190 nan 0.000 0.428 175 I N 3.760 124.328 120.570 -0.003 0.000 2.683 175 I HA 0.208 4.380 4.170 0.003 0.000 0.286 175 I C 1.325 177.444 176.117 0.004 0.000 1.175 175 I CA 0.107 61.408 61.300 0.002 0.000 1.429 175 I CB 0.433 38.433 38.000 0.001 0.000 1.371 175 I HN 0.887 nan 8.210 nan 0.000 0.569 176 R N 6.199 126.706 120.500 0.010 0.000 2.784 176 R HA 0.170 4.512 4.340 0.003 0.000 0.266 176 R C -0.517 175.791 176.300 0.014 0.000 1.044 176 R CA -0.528 55.580 56.100 0.013 0.000 1.151 176 R CB 0.308 30.618 30.300 0.016 0.000 1.037 176 R HN 0.413 nan 8.270 nan 0.000 0.478 177 K N 1.448 121.857 120.400 0.015 0.000 2.448 177 K HA 0.042 4.363 4.320 0.003 0.000 0.278 177 K C -0.261 176.352 176.600 0.022 0.000 1.009 177 K CA -0.305 55.992 56.287 0.017 0.000 0.995 177 K CB 0.807 33.318 32.500 0.018 0.000 0.917 177 K HN 0.312 nan 8.250 nan 0.000 0.481 178 V N 4.149 124.077 119.914 0.024 0.000 2.673 178 V HA -0.050 4.072 4.120 0.003 0.000 0.303 178 V C 0.684 176.797 176.094 0.031 0.000 1.046 178 V CA 0.355 62.675 62.300 0.034 0.000 1.126 178 V CB 0.158 32.003 31.823 0.036 0.000 0.934 178 V HN 0.654 nan 8.190 nan 0.000 0.487 179 R N 3.243 123.766 120.500 0.038 0.000 2.294 179 R HA 0.661 5.003 4.340 0.003 0.000 0.319 179 R C -1.247 175.077 176.300 0.040 0.000 0.984 179 R CA -0.478 55.641 56.100 0.032 0.000 0.861 179 R CB 1.693 32.012 30.300 0.032 0.000 1.104 179 R HN 0.551 nan 8.270 nan 0.000 0.451 180 V N 2.579 122.506 119.914 0.022 0.000 2.482 180 V HA 0.455 4.577 4.120 0.003 0.000 0.295 180 V C -0.121 175.974 176.094 0.001 0.000 1.026 180 V CA -1.001 61.314 62.300 0.024 0.000 0.856 180 V CB 1.605 33.441 31.823 0.022 0.000 1.001 180 V HN 0.923 nan 8.190 nan 0.000 0.424 181 A N 5.623 128.462 122.820 0.031 0.000 2.316 181 A HA 0.877 5.199 4.320 0.003 0.000 0.284 181 A C -0.655 176.937 177.584 0.013 0.000 1.115 181 A CA -0.376 51.690 52.037 0.048 0.000 0.812 181 A CB 0.939 20.006 19.000 0.111 0.000 1.064 181 A HN 0.862 nan 8.150 nan 0.000 0.489 182 L N 2.632 123.874 121.223 0.031 0.000 2.482 182 L HA 0.826 5.168 4.340 0.003 0.000 0.263 182 L C -1.753 175.164 176.870 0.078 0.000 0.957 182 L CA -0.670 54.130 54.840 -0.065 0.000 0.836 182 L CB 1.835 43.840 42.059 -0.090 0.000 1.324 182 L HN 0.982 nan 8.230 nan 0.000 0.406 183 F N 1.149 121.071 119.950 -0.047 0.000 2.741 183 F HA 0.748 5.276 4.527 0.002 0.000 0.311 183 F C -1.088 174.701 175.800 -0.019 0.000 1.149 183 F CA -0.685 57.290 58.000 -0.041 0.000 0.930 183 F CB 1.234 40.186 39.000 -0.079 0.000 1.312 183 F HN 0.410 nan 8.300 nan 0.000 0.450 184 S N -0.095 115.772 115.700 0.277 0.000 2.671 184 S HA 0.904 5.375 4.470 0.003 0.000 0.299 184 S C -1.042 173.712 174.600 0.257 0.000 1.116 184 S CA -0.480 57.832 58.200 0.188 0.000 0.912 184 S CB 1.958 65.221 63.200 0.106 0.000 1.130 184 S HN 1.229 nan 8.310 nan 0.000 0.501 185 T N -0.967 113.706 114.554 0.198 0.000 2.889 185 T HA 0.729 5.081 4.350 0.003 0.000 0.315 185 T C -0.836 173.947 174.700 0.139 0.000 1.291 185 T CA 0.271 62.478 62.100 0.178 0.000 1.028 185 T CB 1.149 70.149 68.868 0.219 0.000 1.235 185 T HN 2.160 nan 8.240 nan 0.000 0.491 186 G N 3.127 112.003 108.800 0.126 0.000 2.196 186 G HA2 0.264 4.226 3.960 0.003 0.000 0.215 186 G HA3 0.264 4.226 3.960 0.003 0.000 0.215 186 G C 0.111 175.058 174.900 0.079 0.000 1.640 186 G CA 0.251 45.415 45.100 0.106 0.000 0.946 186 G HN 0.795 nan 8.290 nan 0.000 0.710 187 D N 1.385 121.830 120.400 0.074 0.000 2.315 187 D HA -0.147 4.495 4.640 0.003 0.000 0.211 187 D C 1.512 177.826 176.300 0.024 0.000 0.977 187 D CA 1.806 55.833 54.000 0.045 0.000 0.894 187 D CB 0.054 40.877 40.800 0.038 0.000 0.910 187 D HN 0.637 nan 8.370 nan 0.000 0.490 188 E N 0.101 120.317 120.200 0.027 0.000 2.435 188 E HA 0.142 4.493 4.350 0.003 0.000 0.195 188 E C 0.526 177.119 176.600 -0.011 0.000 1.029 188 E CA -0.020 56.383 56.400 0.004 0.000 0.865 188 E CB -0.284 29.423 29.700 0.011 0.000 0.833 188 E HN 0.320 nan 8.360 nan 0.000 0.510 189 L N 1.539 122.769 121.223 0.012 0.000 2.305 189 L HA 0.380 4.722 4.340 0.003 0.000 0.281 189 L C -0.095 176.774 176.870 -0.002 0.000 1.085 189 L CA -0.674 54.173 54.840 0.011 0.000 0.813 189 L CB 0.809 42.896 42.059 0.046 0.000 1.157 189 L HN 0.015 nan 8.230 nan 0.000 0.436 190 Q N 2.612 122.395 119.800 -0.028 0.000 2.375 190 Q HA 0.568 4.909 4.340 0.003 0.000 0.271 190 Q C -1.111 174.971 176.000 0.136 0.000 1.074 190 Q CA -0.440 55.351 55.803 -0.021 0.000 0.808 190 Q CB 2.108 30.725 28.738 -0.201 0.000 1.327 190 Q HN 0.489 nan 8.270 nan 0.000 0.441 191 L N 4.336 125.652 121.223 0.155 0.000 2.439 191 L HA 0.585 4.926 4.340 0.003 0.000 0.259 191 L C -1.814 175.228 176.870 0.288 0.000 1.129 191 L CA -2.049 52.900 54.840 0.182 0.000 0.803 191 L CB 0.861 42.977 42.059 0.095 0.000 1.161 191 L HN 0.616 nan 8.230 nan 0.000 0.462 192 P HA 0.039 nan 4.420 nan 0.000 0.270 192 P C 0.526 177.854 177.300 0.045 0.000 1.223 192 P CA 0.505 63.588 63.100 -0.028 0.000 0.785 192 P CB 0.824 32.447 31.700 -0.130 0.000 0.923 193 G N 0.038 108.849 108.800 0.018 0.000 2.253 193 G HA2 -0.174 3.787 3.960 0.003 0.000 0.251 193 G HA3 -0.174 3.787 3.960 0.003 0.000 0.251 193 G C -0.030 174.926 174.900 0.093 0.000 0.998 193 G CA -0.124 45.000 45.100 0.040 0.000 0.621 193 G HN 0.678 nan 8.290 nan 0.000 0.524 194 Q N 1.169 121.073 119.800 0.173 0.000 2.309 194 Q HA 0.536 4.878 4.340 0.003 0.000 0.264 194 Q C -2.754 173.339 176.000 0.155 0.000 1.008 194 Q CA -2.160 53.722 55.803 0.132 0.000 0.853 194 Q CB 2.551 31.344 28.738 0.092 0.000 1.314 194 Q HN 0.302 nan 8.270 nan 0.000 0.448 195 P HA 0.076 nan 4.420 nan 0.000 0.269 195 P C -0.467 176.794 177.300 -0.065 0.000 1.215 195 P CA -0.482 62.643 63.100 0.042 0.000 0.780 195 P CB 0.589 32.303 31.700 0.023 0.000 0.898 196 L N 2.404 123.558 121.223 -0.115 0.000 2.454 196 L HA 0.221 4.563 4.340 0.003 0.000 0.284 196 L C 1.673 178.489 176.870 -0.089 0.000 1.139 196 L CA 0.201 54.930 54.840 -0.185 0.000 0.911 196 L CB -1.063 40.871 42.059 -0.208 0.000 1.262 196 L HN 0.529 nan 8.230 nan 0.000 0.453 197 G N 2.324 111.079 108.800 -0.075 0.000 2.413 197 G HA2 -0.132 3.830 3.960 0.003 0.000 0.300 197 G HA3 -0.132 3.830 3.960 0.003 0.000 0.300 197 G C 0.970 175.848 174.900 -0.037 0.000 1.370 197 G CA -0.064 45.010 45.100 -0.042 0.000 1.110 197 G HN 0.656 nan 8.290 nan 0.000 0.596 198 D N -0.249 120.137 120.400 -0.022 0.000 2.495 198 D HA -0.150 4.491 4.640 0.003 0.000 0.201 198 D C 2.051 178.341 176.300 -0.017 0.000 1.041 198 D CA 2.040 56.031 54.000 -0.015 0.000 0.890 198 D CB -0.624 40.172 40.800 -0.007 0.000 1.089 198 D HN 0.442 nan 8.370 nan 0.000 0.471 199 G N 0.907 109.697 108.800 -0.016 0.000 4.222 199 G HA2 0.142 4.104 3.960 0.003 0.000 0.301 199 G HA3 0.142 4.104 3.960 0.003 0.000 0.301 199 G C 0.155 175.036 174.900 -0.032 0.000 1.171 199 G CA -0.310 44.780 45.100 -0.017 0.000 0.937 199 G HN 0.178 nan 8.290 nan 0.000 0.557 200 Q N 0.464 120.230 119.800 -0.058 0.000 2.392 200 Q HA 0.436 4.778 4.340 0.003 0.000 0.262 200 Q C 0.085 175.998 176.000 -0.146 0.000 1.003 200 Q CA 0.370 56.115 55.803 -0.097 0.000 0.888 200 Q CB 1.619 30.285 28.738 -0.120 0.000 1.260 200 Q HN 0.653 nan 8.270 nan 0.000 0.435 201 I N -1.804 118.672 120.570 -0.156 0.000 3.074 201 I HA 0.419 4.591 4.170 0.003 0.000 0.310 201 I C -1.296 174.691 176.117 -0.217 0.000 1.153 201 I CA -1.314 59.878 61.300 -0.181 0.000 0.993 201 I CB 1.493 39.467 38.000 -0.045 0.000 1.237 201 I HN 0.423 nan 8.210 nan 0.000 0.443 202 Y N 1.173 121.475 120.300 0.003 0.000 2.335 202 Y HA 0.209 4.761 4.550 0.004 0.000 0.331 202 Y C 0.252 176.145 175.900 -0.011 0.000 1.094 202 Y CA 0.010 58.107 58.100 -0.005 0.000 1.253 202 Y CB 0.574 39.026 38.460 -0.014 0.000 1.203 202 Y HN 0.529 nan 8.280 nan 0.000 0.508 203 D N 1.904 122.398 120.400 0.156 0.000 2.346 203 D HA 0.006 4.648 4.640 0.003 0.000 0.260 203 D C 0.825 177.153 176.300 0.046 0.000 1.252 203 D CA 0.301 54.349 54.000 0.079 0.000 0.895 203 D CB 0.881 41.724 40.800 0.073 0.000 1.097 203 D HN 0.724 nan 8.370 nan 0.000 0.489 204 T N 0.527 115.084 114.554 0.005 0.000 2.999 204 T HA 0.022 4.374 4.350 0.003 0.000 0.247 204 T C 1.362 176.011 174.700 -0.085 0.000 1.012 204 T CA -0.202 61.859 62.100 -0.065 0.000 1.048 204 T CB -0.041 68.747 68.868 -0.133 0.000 1.020 204 T HN 0.128 nan 8.240 nan 0.000 0.478 205 N N 1.757 120.431 118.700 -0.044 0.000 2.166 205 N HA 0.035 4.777 4.740 0.003 0.000 0.186 205 N C 1.910 177.393 175.510 -0.044 0.000 1.019 205 N CA 0.980 54.008 53.050 -0.036 0.000 0.856 205 N CB -0.430 38.063 38.487 0.011 0.000 0.993 205 N HN 0.437 nan 8.380 nan 0.000 0.426 206 R N 0.653 121.142 120.500 -0.018 0.000 2.091 206 R HA -0.015 4.327 4.340 0.003 0.000 0.238 206 R C 2.138 178.439 176.300 0.002 0.000 1.136 206 R CA 0.820 56.918 56.100 -0.003 0.000 0.959 206 R CB -0.335 29.985 30.300 0.034 0.000 0.856 206 R HN 0.217 nan 8.270 nan 0.000 0.437 207 L N -0.196 121.014 121.223 -0.023 0.000 2.056 207 L HA -0.123 4.218 4.340 0.003 0.000 0.207 207 L C 2.262 179.097 176.870 -0.058 0.000 1.078 207 L CA 1.674 56.490 54.840 -0.040 0.000 0.749 207 L CB -0.479 41.534 42.059 -0.077 0.000 0.901 207 L HN 0.348 nan 8.230 nan 0.000 0.433 208 A N -0.841 121.920 122.820 -0.098 0.000 1.898 208 A HA -0.142 4.180 4.320 0.003 0.000 0.216 208 A C 2.179 179.636 177.584 -0.212 0.000 1.181 208 A CA 1.626 53.588 52.037 -0.125 0.000 0.620 208 A CB -0.775 18.161 19.000 -0.107 0.000 0.819 208 A HN 0.295 nan 8.150 nan 0.000 0.442 209 V N -0.246 119.515 119.914 -0.255 0.000 2.295 209 V HA -0.259 3.863 4.120 0.003 0.000 0.246 209 V C 2.542 178.463 176.094 -0.289 0.000 1.049 209 V CA 2.210 64.231 62.300 -0.464 0.000 1.024 209 V CB -0.978 30.624 31.823 -0.368 0.000 0.648 209 V HN 0.756 nan 8.190 nan 0.000 0.447 210 H N 0.353 119.302 119.070 -0.203 0.000 2.289 210 H HA -0.178 4.380 4.556 0.003 0.000 0.296 210 H C 2.210 177.462 175.328 -0.128 0.000 1.091 210 H CA 2.377 58.348 56.048 -0.128 0.000 1.274 210 H CB -0.378 29.334 29.762 -0.083 0.000 1.364 210 H HN 0.334 nan 8.280 nan 0.000 0.490 211 L N -0.275 120.999 121.223 0.086 0.000 2.012 211 L HA -0.242 4.099 4.340 0.003 0.000 0.210 211 L C 3.089 179.925 176.870 -0.056 0.000 1.073 211 L CA 1.551 56.393 54.840 0.004 0.000 0.748 211 L CB -0.419 41.603 42.059 -0.061 0.000 0.891 211 L HN 0.274 nan 8.230 nan 0.000 0.431 212 M N -0.730 118.771 119.600 -0.164 0.000 2.132 212 M HA -0.189 4.293 4.480 0.003 0.000 0.263 212 M C 2.359 178.625 176.300 -0.057 0.000 1.065 212 M CA 1.663 56.859 55.300 -0.173 0.000 1.122 212 M CB -0.465 31.931 32.600 -0.341 0.000 1.365 212 M HN 0.218 nan 8.290 nan 0.000 0.411 213 L N 0.073 121.250 121.223 -0.076 0.000 2.013 213 L HA -0.242 4.100 4.340 0.003 0.000 0.212 213 L C 2.410 179.288 176.870 0.013 0.000 1.073 213 L CA 1.546 56.396 54.840 0.017 0.000 0.753 213 L CB -0.764 41.267 42.059 -0.046 0.000 0.890 213 L HN 0.354 nan 8.230 nan 0.000 0.432 214 E N -0.537 119.676 120.200 0.022 0.000 2.077 214 E HA -0.231 4.120 4.350 0.003 0.000 0.193 214 E C 2.297 178.914 176.600 0.027 0.000 0.989 214 E CA 0.960 57.386 56.400 0.044 0.000 0.800 214 E CB -0.020 29.736 29.700 0.094 0.000 0.746 214 E HN 0.432 nan 8.360 nan 0.000 0.452 215 Q N 0.121 119.927 119.800 0.010 0.000 2.291 215 Q HA -0.066 4.276 4.340 0.003 0.000 0.205 215 Q C 2.056 178.066 176.000 0.016 0.000 0.970 215 Q CA 0.781 56.586 55.803 0.003 0.000 0.876 215 Q CB -0.037 28.686 28.738 -0.025 0.000 0.935 215 Q HN 0.362 nan 8.270 nan 0.000 0.455 216 L N -0.779 120.456 121.223 0.019 0.000 2.610 216 L HA 0.083 4.425 4.340 0.003 0.000 0.232 216 L C 1.096 177.980 176.870 0.023 0.000 1.149 216 L CA 0.518 55.369 54.840 0.019 0.000 0.872 216 L CB -0.250 41.824 42.059 0.025 0.000 0.992 216 L HN 0.324 nan 8.230 nan 0.000 0.447 217 G N -1.052 107.767 108.800 0.032 0.000 2.141 217 G HA2 -0.250 3.712 3.960 0.003 0.000 0.242 217 G HA3 -0.250 3.712 3.960 0.003 0.000 0.242 217 G C 0.262 175.176 174.900 0.024 0.000 0.982 217 G CA -0.074 45.046 45.100 0.034 0.000 0.662 217 G HN 0.322 nan 8.290 nan 0.000 0.527 218 C N 0.296 119.609 119.300 0.021 0.000 2.520 218 C HA 0.592 5.054 4.460 0.003 0.000 0.376 218 C C 0.917 175.911 174.990 0.008 0.000 1.268 218 C CA -0.425 58.602 59.018 0.016 0.000 2.414 218 C CB 1.269 29.019 27.740 0.017 0.000 2.521 218 C HN 0.532 nan 8.230 nan 0.000 0.618 219 E N 0.872 121.075 120.200 0.005 0.000 2.115 219 E HA 0.408 4.760 4.350 0.003 0.000 0.282 219 E C -1.173 175.412 176.600 -0.026 0.000 0.987 219 E CA -0.174 56.226 56.400 0.000 0.000 0.797 219 E CB 0.855 30.561 29.700 0.011 0.000 1.086 219 E HN 0.489 nan 8.360 nan 0.000 0.397 220 V N 6.387 126.264 119.914 -0.062 0.000 2.407 220 V HA 0.296 4.418 4.120 0.003 0.000 0.278 220 V C 0.188 176.224 176.094 -0.096 0.000 1.037 220 V CA -0.441 61.766 62.300 -0.155 0.000 0.900 220 V CB 1.180 32.754 31.823 -0.415 0.000 0.983 220 V HN 0.615 nan 8.190 nan 0.000 0.459 221 I N 4.733 125.262 120.570 -0.068 0.000 2.371 221 I HA 0.330 4.502 4.170 0.003 0.000 0.282 221 I C 0.134 176.249 176.117 -0.003 0.000 1.031 221 I CA 0.047 61.340 61.300 -0.012 0.000 1.180 221 I CB 0.767 38.776 38.000 0.016 0.000 1.336 221 I HN 0.646 nan 8.210 nan 0.000 0.467 222 N N 5.753 124.465 118.700 0.019 0.000 2.437 222 N HA 0.250 4.992 4.740 0.003 0.000 0.259 222 N C 0.275 175.838 175.510 0.089 0.000 0.983 222 N CA -0.557 52.532 53.050 0.064 0.000 0.937 222 N CB 0.890 39.473 38.487 0.161 0.000 1.122 222 N HN 0.453 nan 8.380 nan 0.000 0.499 223 L N 3.298 124.589 121.223 0.113 0.000 2.628 223 L HA 0.360 4.702 4.340 0.003 0.000 0.229 223 L C 1.525 178.437 176.870 0.069 0.000 1.137 223 L CA 0.493 55.377 54.840 0.073 0.000 0.909 223 L CB -1.296 40.788 42.059 0.041 0.000 1.137 223 L HN 0.877 nan 8.230 nan 0.000 0.470 224 G N 0.437 109.299 108.800 0.103 0.000 2.575 224 G HA2 -0.316 3.646 3.960 0.003 0.000 0.267 224 G HA3 -0.316 3.646 3.960 0.003 0.000 0.267 224 G C 0.188 175.156 174.900 0.112 0.000 1.264 224 G CA -0.081 45.075 45.100 0.093 0.000 0.935 224 G HN 0.151 nan 8.290 nan 0.000 0.568 225 I N 1.307 121.927 120.570 0.083 0.000 2.342 225 I HA 0.318 4.490 4.170 0.003 0.000 0.291 225 I C 0.308 176.460 176.117 0.058 0.000 1.010 225 I CA -0.668 60.686 61.300 0.089 0.000 1.308 225 I CB 1.054 39.098 38.000 0.073 0.000 1.400 225 I HN 0.235 nan 8.210 nan 0.000 0.488 226 I N 6.329 126.938 120.570 0.065 0.000 2.359 226 I HA 0.333 4.504 4.170 0.003 0.000 0.294 226 I C 0.533 176.685 176.117 0.059 0.000 0.987 226 I CA -0.654 60.654 61.300 0.013 0.000 1.225 226 I CB 1.122 39.073 38.000 -0.082 0.000 1.366 226 I HN 0.569 nan 8.210 nan 0.000 0.466 227 R N 3.254 123.779 120.500 0.043 0.000 2.679 227 R HA 0.039 4.381 4.340 0.003 0.000 0.268 227 R C -0.367 175.985 176.300 0.086 0.000 1.044 227 R CA -0.507 55.624 56.100 0.052 0.000 1.105 227 R CB 0.434 30.750 30.300 0.026 0.000 0.989 227 R HN 0.388 nan 8.270 nan 0.000 0.447 228 D N 1.877 122.330 120.400 0.088 0.000 2.662 228 D HA 0.000 4.642 4.640 0.003 0.000 0.228 228 D C -0.750 175.496 176.300 -0.091 0.000 1.093 228 D CA 0.890 54.969 54.000 0.132 0.000 1.075 228 D CB -0.286 40.586 40.800 0.121 0.000 1.122 228 D HN 0.389 nan 8.370 nan 0.000 0.475 229 D N 0.888 121.239 120.400 -0.081 0.000 2.970 229 D HA 0.093 4.735 4.640 0.003 0.000 0.230 229 D C -2.106 174.145 176.300 -0.081 0.000 1.276 229 D CA -1.614 52.277 54.000 -0.182 0.000 0.910 229 D CB 2.762 43.546 40.800 -0.028 0.000 1.590 229 D HN -0.090 nan 8.370 nan 0.000 0.551 230 P HA -0.186 nan 4.420 nan 0.000 0.216 230 P C 1.183 178.441 177.300 -0.071 0.000 1.150 230 P CA 1.208 64.283 63.100 -0.042 0.000 0.843 230 P CB 0.221 31.799 31.700 -0.203 0.000 0.787 231 H N -0.260 118.809 119.070 -0.003 0.000 2.363 231 H HA 0.085 4.643 4.556 0.003 0.000 0.301 231 H C 2.127 177.457 175.328 0.002 0.000 1.074 231 H CA 1.475 57.522 56.048 -0.002 0.000 1.354 231 H CB -0.550 29.199 29.762 -0.021 0.000 1.397 231 H HN 0.131 nan 8.280 nan 0.000 0.516 232 A N 1.501 124.401 122.820 0.134 0.000 1.898 232 A HA -0.066 4.255 4.320 0.003 0.000 0.216 232 A C 2.606 180.205 177.584 0.026 0.000 1.181 232 A CA 0.635 52.705 52.037 0.054 0.000 0.620 232 A CB -0.766 18.253 19.000 0.032 0.000 0.819 232 A HN 0.252 nan 8.150 nan 0.000 0.442 233 L N -0.876 120.403 121.223 0.093 0.000 2.046 233 L HA -0.177 4.165 4.340 0.003 0.000 0.208 233 L C 2.835 179.815 176.870 0.184 0.000 1.077 233 L CA 2.020 56.939 54.840 0.132 0.000 0.747 233 L CB -0.426 41.812 42.059 0.299 0.000 0.896 233 L HN 0.535 nan 8.230 nan 0.000 0.432 234 R N -0.265 120.316 120.500 0.136 0.000 2.075 234 R HA -0.152 4.190 4.340 0.003 0.000 0.232 234 R C 2.283 178.631 176.300 0.081 0.000 1.126 234 R CA 1.382 57.543 56.100 0.101 0.000 0.963 234 R CB -0.193 30.120 30.300 0.023 0.000 0.858 234 R HN 0.369 nan 8.270 nan 0.000 0.435 235 A N 0.904 123.750 122.820 0.044 0.000 1.883 235 A HA -0.158 4.164 4.320 0.003 0.000 0.217 235 A C 2.395 179.958 177.584 -0.034 0.000 1.186 235 A CA 1.849 53.893 52.037 0.012 0.000 0.624 235 A CB -0.980 18.024 19.000 0.007 0.000 0.822 235 A HN 0.556 nan 8.150 nan 0.000 0.444 236 A N -1.195 121.551 122.820 -0.123 0.000 1.865 236 A HA -0.094 4.228 4.320 0.003 0.000 0.217 236 A C 2.048 179.482 177.584 -0.249 0.000 1.191 236 A CA 1.675 53.515 52.037 -0.328 0.000 0.623 236 A CB -0.855 17.708 19.000 -0.727 0.000 0.826 236 A HN 0.499 nan 8.150 nan 0.000 0.444 237 F N -0.328 119.516 119.950 -0.178 0.000 2.134 237 F HA -0.122 4.406 4.527 0.003 0.000 0.299 237 F C 2.168 177.959 175.800 -0.015 0.000 1.097 237 F CA 1.531 59.521 58.000 -0.018 0.000 1.264 237 F CB -0.245 38.741 39.000 -0.023 0.000 1.001 237 F HN 0.122 nan 8.300 nan 0.000 0.479 238 I N -0.193 120.464 120.570 0.145 0.000 2.226 238 I HA -0.263 3.909 4.170 0.003 0.000 0.245 238 I C 2.423 178.569 176.117 0.048 0.000 1.100 238 I CA 1.480 62.824 61.300 0.073 0.000 1.374 238 I CB -0.348 37.674 38.000 0.037 0.000 1.057 238 I HN 0.088 nan 8.210 nan 0.000 0.413 239 E N 1.686 121.902 120.200 0.026 0.000 2.051 239 E HA -0.207 4.145 4.350 0.003 0.000 0.192 239 E C 2.103 178.723 176.600 0.034 0.000 0.991 239 E CA 1.815 58.223 56.400 0.013 0.000 0.799 239 E CB -0.304 29.386 29.700 -0.016 0.000 0.748 239 E HN 0.371 nan 8.360 nan 0.000 0.449 240 A N 0.733 123.585 122.820 0.053 0.000 1.851 240 A HA -0.276 4.046 4.320 0.003 0.000 0.216 240 A C 2.226 179.870 177.584 0.100 0.000 1.195 240 A CA 2.265 54.363 52.037 0.102 0.000 0.622 240 A CB -1.344 17.770 19.000 0.192 0.000 0.831 240 A HN 0.536 nan 8.150 nan 0.000 0.444 241 D N -0.495 119.975 120.400 0.115 0.000 2.144 241 D HA -0.160 4.482 4.640 0.003 0.000 0.199 241 D C 2.086 178.409 176.300 0.039 0.000 0.984 241 D CA 1.959 56.010 54.000 0.084 0.000 0.834 241 D CB -0.037 40.812 40.800 0.081 0.000 0.955 241 D HN 0.495 nan 8.370 nan 0.000 0.465 242 S N -1.292 114.428 115.700 0.033 0.000 2.489 242 S HA -0.059 4.413 4.470 0.003 0.000 0.228 242 S C 1.465 176.075 174.600 0.018 0.000 0.995 242 S CA 0.401 58.611 58.200 0.016 0.000 0.934 242 S CB 0.005 63.212 63.200 0.012 0.000 0.771 242 S HN 0.272 nan 8.310 nan 0.000 0.522 243 Q N 0.492 120.308 119.800 0.028 0.000 2.171 243 Q HA 0.577 4.919 4.340 0.003 0.000 0.218 243 Q C 0.051 176.070 176.000 0.031 0.000 0.822 243 Q CA 0.254 56.072 55.803 0.025 0.000 0.987 243 Q CB 1.269 30.022 28.738 0.024 0.000 1.144 243 Q HN 0.639 nan 8.270 nan 0.000 0.494 244 A N 0.168 123.012 122.820 0.039 0.000 2.587 244 A HA 0.443 4.765 4.320 0.003 0.000 0.293 244 A C -0.424 177.193 177.584 0.056 0.000 1.087 244 A CA -0.561 51.505 52.037 0.048 0.000 0.692 244 A CB 1.085 20.119 19.000 0.058 0.000 1.291 244 A HN -0.079 nan 8.150 nan 0.000 0.407 245 D N -0.346 120.096 120.400 0.071 0.000 2.289 245 D HA 0.139 4.781 4.640 0.003 0.000 0.207 245 D C 0.150 176.545 176.300 0.158 0.000 0.966 245 D CA 1.418 55.479 54.000 0.101 0.000 0.868 245 D CB 0.466 41.335 40.800 0.114 0.000 0.943 245 D HN 0.216 nan 8.370 nan 0.000 0.514 246 V N 1.042 121.040 119.914 0.141 0.000 2.808 246 V HA 0.297 4.419 4.120 0.003 0.000 0.308 246 V C -0.359 175.810 176.094 0.124 0.000 1.099 246 V CA -0.894 61.507 62.300 0.168 0.000 0.920 246 V CB 3.002 34.915 31.823 0.150 0.000 1.014 246 V HN -0.276 nan 8.190 nan 0.000 0.425 247 V N 5.376 125.380 119.914 0.150 0.000 2.448 247 V HA 0.587 4.709 4.120 0.003 0.000 0.295 247 V C -0.445 175.660 176.094 0.019 0.000 1.025 247 V CA -0.402 61.981 62.300 0.139 0.000 0.859 247 V CB 1.766 33.766 31.823 0.295 0.000 0.988 247 V HN 0.693 nan 8.190 nan 0.000 0.431 248 I N 3.207 123.690 120.570 -0.145 0.000 2.436 248 I HA 0.366 4.538 4.170 0.003 0.000 0.289 248 I C 0.183 176.012 176.117 -0.480 0.000 1.010 248 I CA -0.371 60.763 61.300 -0.276 0.000 1.098 248 I CB 2.148 40.074 38.000 -0.123 0.000 1.266 248 I HN 0.611 nan 8.210 nan 0.000 0.434 249 S N 3.639 119.087 115.700 -0.420 0.000 2.416 249 S HA 0.105 4.577 4.470 0.003 0.000 0.287 249 S C 1.199 175.699 174.600 -0.167 0.000 1.139 249 S CA -0.496 57.480 58.200 -0.373 0.000 1.058 249 S CB 0.591 63.760 63.200 -0.053 0.000 0.967 249 S HN 0.745 nan 8.310 nan 0.000 0.495 250 S N 3.512 119.128 115.700 -0.140 0.000 2.603 250 S HA 0.401 4.873 4.470 0.003 0.000 0.229 250 S C 0.926 175.536 174.600 0.017 0.000 0.972 250 S CA 0.053 58.229 58.200 -0.040 0.000 0.935 250 S CB -0.595 62.579 63.200 -0.042 0.000 0.769 250 S HN 1.507 nan 8.310 nan 0.000 0.536 251 G N -1.821 106.996 108.800 0.029 0.000 2.301 251 G HA2 0.519 4.481 3.960 0.003 0.000 0.290 251 G HA3 0.519 4.481 3.960 0.003 0.000 0.290 251 G C 0.207 175.161 174.900 0.090 0.000 1.669 251 G CA -0.212 44.930 45.100 0.071 0.000 0.945 251 G HN 1.265 nan 8.290 nan 0.000 0.710 252 G N -1.066 107.795 108.800 0.102 0.000 2.376 252 G HA2 -0.010 3.952 3.960 0.003 0.000 0.208 252 G HA3 -0.010 3.952 3.960 0.003 0.000 0.208 252 G C 0.650 175.616 174.900 0.110 0.000 1.032 252 G CA 0.607 45.772 45.100 0.108 0.000 0.641 252 G HN 1.839 nan 8.290 nan 0.000 0.503 253 V N 2.323 122.331 119.914 0.156 0.000 2.715 253 V HA 0.529 4.650 4.120 0.003 0.000 0.299 253 V C 1.456 177.641 176.094 0.152 0.000 1.054 253 V CA 0.569 62.982 62.300 0.189 0.000 1.077 253 V CB 1.543 33.583 31.823 0.362 0.000 0.972 253 V HN 0.844 nan 8.190 nan 0.000 0.484 254 S N 3.150 118.902 115.700 0.087 0.000 2.552 254 S HA 0.075 4.547 4.470 0.003 0.000 0.289 254 S C 0.500 175.220 174.600 0.200 0.000 1.304 254 S CA 0.025 58.257 58.200 0.053 0.000 1.063 254 S CB 0.767 63.909 63.200 -0.096 0.000 0.848 254 S HN 1.144 nan 8.310 nan 0.000 0.499 255 V N 2.237 122.248 119.914 0.163 0.000 3.085 255 V HA 0.726 4.848 4.120 0.003 0.000 0.345 255 V C 1.068 177.310 176.094 0.247 0.000 1.397 255 V CA 0.369 62.840 62.300 0.284 0.000 1.165 255 V CB -0.455 31.496 31.823 0.214 0.000 1.153 255 V HN 1.176 nan 8.190 nan 0.000 0.495 256 G N 0.314 109.055 108.800 -0.098 0.000 3.675 256 G HA2 -0.118 3.843 3.960 0.003 0.000 0.206 256 G HA3 -0.118 3.843 3.960 0.003 0.000 0.206 256 G C 0.024 174.730 174.900 -0.324 0.000 1.086 256 G CA -0.066 44.850 45.100 -0.307 0.000 0.894 256 G HN 0.498 nan 8.290 nan 0.000 0.412 257 E N 1.531 121.626 120.200 -0.174 0.000 2.316 257 E HA 0.595 4.947 4.350 0.003 0.000 0.275 257 E C 0.700 177.204 176.600 -0.161 0.000 1.029 257 E CA 0.226 56.553 56.400 -0.122 0.000 0.871 257 E CB 1.157 30.826 29.700 -0.051 0.000 1.022 257 E HN 0.621 nan 8.360 nan 0.000 0.418 258 A N 4.655 127.392 122.820 -0.138 0.000 2.477 258 A HA 0.329 4.651 4.320 0.003 0.000 0.246 258 A C -0.484 177.044 177.584 -0.094 0.000 1.078 258 A CA 0.196 52.152 52.037 -0.135 0.000 0.770 258 A CB 0.068 19.011 19.000 -0.095 0.000 1.011 258 A HN 0.733 nan 8.150 nan 0.000 0.494 259 D N -0.552 119.783 120.400 -0.108 0.000 2.769 259 D HA 0.125 4.767 4.640 0.003 0.000 0.309 259 D C 0.113 176.352 176.300 -0.103 0.000 1.315 259 D CA -0.007 53.952 54.000 -0.068 0.000 0.780 259 D CB -0.288 40.458 40.800 -0.091 0.000 1.312 259 D HN 0.493 nan 8.370 nan 0.000 0.437 260 Y N -1.274 119.010 120.300 -0.027 0.000 2.403 260 Y HA -0.065 4.487 4.550 0.003 0.000 0.291 260 Y C 2.041 177.922 175.900 -0.031 0.000 1.143 260 Y CA 1.721 59.800 58.100 -0.035 0.000 1.257 260 Y CB -1.150 37.292 38.460 -0.030 0.000 0.984 260 Y HN 0.500 nan 8.280 nan 0.000 0.550 261 T N -1.821 112.229 114.554 -0.840 0.000 2.857 261 T HA -0.120 4.231 4.350 0.003 0.000 0.266 261 T C 1.790 176.339 174.700 -0.252 0.000 1.048 261 T CA 1.322 63.103 62.100 -0.531 0.000 1.139 261 T CB -0.357 68.236 68.868 -0.459 0.000 0.874 261 T HN 0.423 nan 8.240 nan 0.000 0.455 262 K N 0.924 121.188 120.400 -0.226 0.000 2.097 262 K HA -0.093 4.229 4.320 0.003 0.000 0.205 262 K C 2.634 179.155 176.600 -0.132 0.000 1.050 262 K CA 1.727 57.913 56.287 -0.168 0.000 0.938 262 K CB -0.386 31.967 32.500 -0.244 0.000 0.718 262 K HN 0.614 nan 8.250 nan 0.000 0.442 263 T N -1.143 113.336 114.554 -0.125 0.000 2.942 263 T HA -0.036 4.316 4.350 0.003 0.000 0.265 263 T C 1.846 176.468 174.700 -0.130 0.000 1.062 263 T CA 0.835 62.877 62.100 -0.096 0.000 1.139 263 T CB -0.256 68.578 68.868 -0.057 0.000 0.883 263 T HN 0.148 nan 8.240 nan 0.000 0.468 264 I N 0.829 121.299 120.570 -0.166 0.000 2.179 264 I HA -0.075 4.096 4.170 0.003 0.000 0.242 264 I C 2.667 178.548 176.117 -0.395 0.000 1.088 264 I CA 1.103 62.253 61.300 -0.250 0.000 1.357 264 I CB -0.463 37.384 38.000 -0.256 0.000 1.051 264 I HN 0.224 nan 8.210 nan 0.000 0.409 265 L N 0.447 121.404 121.223 -0.443 0.000 1.963 265 L HA -0.308 4.034 4.340 0.003 0.000 0.220 265 L C 2.589 179.289 176.870 -0.284 0.000 1.076 265 L CA 1.890 56.446 54.840 -0.475 0.000 0.772 265 L CB -0.529 41.377 42.059 -0.255 0.000 0.892 265 L HN 0.266 nan 8.230 nan 0.000 0.435 266 E N -0.727 119.394 120.200 -0.130 0.000 2.209 266 E HA -0.281 4.071 4.350 0.003 0.000 0.196 266 E C 2.028 178.558 176.600 -0.117 0.000 0.993 266 E CA 1.254 57.606 56.400 -0.079 0.000 0.819 266 E CB 0.012 29.703 29.700 -0.016 0.000 0.745 266 E HN 0.421 nan 8.360 nan 0.000 0.477 267 E N 0.261 120.372 120.200 -0.149 0.000 2.158 267 E HA -0.133 4.218 4.350 0.003 0.000 0.191 267 E C 1.584 178.089 176.600 -0.158 0.000 0.982 267 E CA 0.633 56.951 56.400 -0.136 0.000 0.823 267 E CB 0.176 29.798 29.700 -0.130 0.000 0.766 267 E HN 0.277 nan 8.360 nan 0.000 0.468 268 L N -0.348 120.740 121.223 -0.225 0.000 2.585 268 L HA 0.339 4.681 4.340 0.003 0.000 0.226 268 L C 0.995 177.743 176.870 -0.204 0.000 1.113 268 L CA 0.182 54.892 54.840 -0.216 0.000 0.876 268 L CB 0.934 42.825 42.059 -0.279 0.000 1.072 268 L HN 0.119 nan 8.230 nan 0.000 0.468 269 G N -0.520 108.154 108.800 -0.211 0.000 2.428 269 G HA2 0.274 4.236 3.960 0.003 0.000 0.304 269 G HA3 0.274 4.236 3.960 0.003 0.000 0.304 269 G C -1.713 173.082 174.900 -0.175 0.000 1.303 269 G CA -0.632 44.352 45.100 -0.194 0.000 0.825 269 G HN -0.095 nan 8.290 nan 0.000 0.484 270 E N 0.302 120.402 120.200 -0.168 0.000 2.102 270 E HA 0.521 4.873 4.350 0.003 0.000 0.263 270 E C -1.156 175.331 176.600 -0.190 0.000 0.894 270 E CA -0.428 55.891 56.400 -0.135 0.000 0.746 270 E CB 2.080 31.729 29.700 -0.085 0.000 1.129 270 E HN 0.264 nan 8.360 nan 0.000 0.416 271 I N 1.930 122.350 120.570 -0.250 0.000 2.436 271 I HA 0.350 4.522 4.170 0.003 0.000 0.289 271 I C -0.091 175.667 176.117 -0.599 0.000 1.010 271 I CA -0.553 60.483 61.300 -0.440 0.000 1.098 271 I CB 1.947 39.632 38.000 -0.525 0.000 1.266 271 I HN 0.506 nan 8.210 nan 0.000 0.434 272 A N 5.923 128.380 122.820 -0.605 0.000 2.304 272 A HA 0.773 5.095 4.320 0.003 0.000 0.301 272 A C -0.987 176.041 177.584 -0.926 0.000 1.132 272 A CA -0.241 51.455 52.037 -0.568 0.000 0.819 272 A CB 0.225 19.059 19.000 -0.277 0.000 1.094 272 A HN 0.509 nan 8.150 nan 0.000 0.492 273 F N 2.150 122.041 119.950 -0.098 0.000 2.311 273 F HA 0.334 4.864 4.527 0.003 0.000 0.371 273 F C -0.423 175.490 175.800 0.188 0.000 1.083 273 F CA -0.379 57.611 58.000 -0.017 0.000 1.113 273 F CB 0.809 39.825 39.000 0.028 0.000 1.349 273 F HN 0.510 nan 8.300 nan 0.000 0.470 274 W N 2.668 124.101 121.300 0.222 0.000 2.375 274 W HA 0.485 5.147 4.660 0.003 0.000 0.336 274 W C -0.202 176.435 176.519 0.197 0.000 1.160 274 W CA -1.552 55.911 57.345 0.197 0.000 1.266 274 W CB 0.918 30.500 29.460 0.203 0.000 1.195 274 W HN 0.200 nan 8.180 nan 0.000 0.599 275 K N 2.981 123.615 120.400 0.390 0.000 2.521 275 K HA 0.352 4.673 4.320 0.003 0.000 0.248 275 K C -0.897 175.808 176.600 0.176 0.000 0.978 275 K CA -1.002 55.433 56.287 0.247 0.000 0.947 275 K CB 1.431 34.042 32.500 0.185 0.000 1.165 275 K HN -0.011 nan 8.250 nan 0.000 0.445 276 L N 1.741 123.068 121.223 0.174 0.000 2.334 276 L HA 0.308 4.649 4.340 0.003 0.000 0.277 276 L C 0.656 177.572 176.870 0.076 0.000 1.075 276 L CA -0.214 54.688 54.840 0.103 0.000 0.804 276 L CB 1.244 43.368 42.059 0.108 0.000 1.174 276 L HN 0.697 nan 8.230 nan 0.000 0.438 277 A N 6.012 128.858 122.820 0.042 0.000 3.077 277 A HA 0.459 4.781 4.320 0.003 0.000 0.255 277 A C 0.143 177.760 177.584 0.056 0.000 1.728 277 A CA -0.128 51.932 52.037 0.039 0.000 1.383 277 A CB -1.284 17.724 19.000 0.012 0.000 1.097 277 A HN 0.626 nan 8.150 nan 0.000 0.634 278 I N -4.157 116.463 120.570 0.084 0.000 3.264 278 I HA 0.732 4.903 4.170 0.003 0.000 0.315 278 I C -0.995 175.198 176.117 0.127 0.000 1.154 278 I CA -1.067 60.310 61.300 0.130 0.000 0.962 278 I CB 2.032 40.130 38.000 0.164 0.000 1.265 278 I HN 0.155 nan 8.210 nan 0.000 0.463 279 Q N 1.556 121.458 119.800 0.170 0.000 2.353 279 Q HA 0.457 4.799 4.340 0.003 0.000 0.275 279 Q C -2.783 173.334 176.000 0.196 0.000 1.029 279 Q CA -1.641 54.250 55.803 0.147 0.000 0.848 279 Q CB 3.308 32.109 28.738 0.105 0.000 1.390 279 Q HN 0.475 nan 8.270 nan 0.000 0.401 280 P HA 0.188 nan 4.420 nan 0.000 0.271 280 P C 0.282 177.663 177.300 0.134 0.000 1.244 280 P CA 0.690 63.873 63.100 0.140 0.000 0.793 280 P CB 0.506 32.293 31.700 0.145 0.000 0.984 281 G N -0.173 108.705 108.800 0.131 0.000 2.610 281 G HA2 -0.045 3.916 3.960 0.003 0.000 0.304 281 G HA3 -0.045 3.916 3.960 0.003 0.000 0.304 281 G C -0.133 174.842 174.900 0.126 0.000 1.309 281 G CA 0.446 45.624 45.100 0.130 0.000 0.906 281 G HN 0.885 nan 8.290 nan 0.000 0.521 282 K N -2.106 118.378 120.400 0.139 0.000 2.159 282 K HA 0.077 4.399 4.320 0.003 0.000 0.154 282 K C -2.582 174.137 176.600 0.199 0.000 2.479 282 K CA 0.725 57.100 56.287 0.147 0.000 1.260 282 K CB -0.353 32.224 32.500 0.129 0.000 2.751 282 K HN 0.657 nan 8.250 nan 0.000 0.414 283 P HA 0.319 nan 4.420 nan 0.000 0.282 283 P C -1.263 176.258 177.300 0.368 0.000 1.249 283 P CA 0.045 63.310 63.100 0.275 0.000 0.806 283 P CB 0.640 32.472 31.700 0.221 0.000 0.984 284 F N 1.279 121.347 119.950 0.197 0.000 2.622 284 F HA 0.595 5.124 4.527 0.003 0.000 0.318 284 F C -1.643 174.183 175.800 0.043 0.000 1.135 284 F CA -0.778 57.301 58.000 0.131 0.000 1.015 284 F CB 1.424 40.518 39.000 0.158 0.000 1.275 284 F HN 0.447 nan 8.300 nan 0.000 0.457 285 A N 5.632 128.096 122.820 -0.594 0.000 2.304 285 A HA 0.821 5.143 4.320 0.003 0.000 0.323 285 A C -1.984 175.015 177.584 -0.974 0.000 1.195 285 A CA -0.453 51.215 52.037 -0.614 0.000 0.826 285 A CB 0.677 19.600 19.000 -0.129 0.000 1.184 285 A HN 0.861 nan 8.150 nan 0.000 0.496 286 F N 1.392 120.739 119.950 -1.005 0.000 2.628 286 F HA 0.678 5.207 4.527 0.003 0.000 0.309 286 F C 0.054 175.586 175.800 -0.446 0.000 1.108 286 F CA 0.673 58.209 58.000 -0.774 0.000 0.971 286 F CB 1.776 40.258 39.000 -0.863 0.000 1.279 286 F HN 1.233 nan 8.300 nan 0.000 0.441 287 G N 3.870 111.989 108.800 -1.135 0.000 2.315 287 G HA2 0.286 4.248 3.960 0.003 0.000 0.294 287 G HA3 0.286 4.248 3.960 0.003 0.000 0.294 287 G C -2.342 172.325 174.900 -0.389 0.000 1.300 287 G CA -1.065 43.656 45.100 -0.631 0.000 0.843 287 G HN 0.533 nan 8.290 nan 0.000 0.527 288 K N 0.470 120.692 120.400 -0.296 0.000 2.183 288 K HA 0.646 4.967 4.320 0.003 0.000 0.274 288 K C 0.098 176.501 176.600 -0.328 0.000 1.009 288 K CA -0.417 55.577 56.287 -0.489 0.000 0.888 288 K CB 1.210 33.372 32.500 -0.564 0.000 1.078 288 K HN 0.430 nan 8.250 nan 0.000 0.459 289 L N 0.684 121.724 121.223 -0.305 0.000 2.874 289 L HA 0.264 4.605 4.340 0.003 0.000 0.229 289 L C 1.873 178.609 176.870 -0.224 0.000 1.200 289 L CA -0.456 54.258 54.840 -0.210 0.000 0.976 289 L CB 0.398 42.393 42.059 -0.106 0.000 1.887 289 L HN 0.609 nan 8.230 nan 0.000 0.543 290 S N -0.133 115.472 115.700 -0.157 0.000 2.355 290 S HA -0.055 4.417 4.470 0.003 0.000 0.222 290 S C 0.993 175.501 174.600 -0.152 0.000 1.031 290 S CA 1.195 59.311 58.200 -0.140 0.000 0.993 290 S CB -0.134 63.010 63.200 -0.093 0.000 0.859 290 S HN 0.551 nan 8.310 nan 0.000 0.453 291 N N 0.729 119.349 118.700 -0.133 0.000 2.241 291 N HA 0.180 4.922 4.740 0.003 0.000 0.238 291 N C -0.698 174.724 175.510 -0.147 0.000 1.244 291 N CA 0.117 53.093 53.050 -0.125 0.000 0.880 291 N CB 1.145 39.594 38.487 -0.064 0.000 1.179 291 N HN 0.396 nan 8.380 nan 0.000 0.513 292 S N -0.899 114.666 115.700 -0.224 0.000 2.588 292 S HA 0.515 4.987 4.470 0.003 0.000 0.269 292 S C -1.756 172.641 174.600 -0.339 0.000 1.157 292 S CA -0.914 57.172 58.200 -0.190 0.000 0.824 292 S CB 1.183 64.379 63.200 -0.007 0.000 1.126 292 S HN 0.177 nan 8.310 nan 0.000 0.464 293 W N 1.153 122.451 121.300 -0.003 0.000 2.376 293 W HA 0.680 5.342 4.660 0.003 0.000 0.322 293 W C -0.424 176.081 176.519 -0.023 0.000 1.160 293 W CA -0.526 56.775 57.345 -0.073 0.000 1.218 293 W CB 1.051 30.497 29.460 -0.024 0.000 1.205 293 W HN 0.623 nan 8.180 nan 0.000 0.559 294 F N 3.282 123.215 119.950 -0.028 0.000 2.495 294 F HA 0.673 5.201 4.527 0.003 0.000 0.327 294 F C -0.889 174.845 175.800 -0.110 0.000 1.103 294 F CA -1.422 56.544 58.000 -0.057 0.000 0.949 294 F CB 0.830 39.785 39.000 -0.075 0.000 1.142 294 F HN 0.210 nan 8.300 nan 0.000 0.457 295 C N 4.340 122.965 119.300 -1.125 0.000 2.381 295 C HA 0.749 5.211 4.460 0.003 0.000 0.328 295 C C 0.309 174.554 174.990 -1.241 0.000 1.190 295 C CA -0.958 57.514 59.018 -0.911 0.000 1.369 295 C CB 0.640 28.283 27.740 -0.162 0.000 2.029 295 C HN 1.104 nan 8.230 nan 0.000 0.448 296 G N 3.477 111.599 108.800 -1.130 0.000 2.370 296 G HA2 0.635 4.597 3.960 0.003 0.000 0.317 296 G HA3 0.635 4.597 3.960 0.003 0.000 0.317 296 G C -0.804 174.026 174.900 -0.115 0.000 1.162 296 G CA -0.272 44.562 45.100 -0.443 0.000 0.922 296 G HN 0.693 nan 8.290 nan 0.000 0.454 297 L N 3.879 125.125 121.223 0.039 0.000 2.343 297 L HA 0.452 4.794 4.340 0.003 0.000 0.275 297 L C -1.656 175.310 176.870 0.160 0.000 1.056 297 L CA -2.088 52.858 54.840 0.176 0.000 0.804 297 L CB 2.305 44.461 42.059 0.163 0.000 1.203 297 L HN 0.345 nan 8.230 nan 0.000 0.440 298 P HA 0.005 nan 4.420 nan 0.000 0.271 298 P C 0.353 177.734 177.300 0.135 0.000 1.233 298 P CA -0.153 63.043 63.100 0.160 0.000 0.789 298 P CB 0.772 32.574 31.700 0.170 0.000 0.951 299 G N 1.004 109.875 108.800 0.119 0.000 2.464 299 G HA2 -0.143 3.818 3.960 0.003 0.000 0.217 299 G HA3 -0.143 3.818 3.960 0.003 0.000 0.217 299 G C 0.736 175.703 174.900 0.110 0.000 1.138 299 G CA 0.091 45.253 45.100 0.104 0.000 0.793 299 G HN 0.604 nan 8.290 nan 0.000 0.539 300 N N 1.312 120.087 118.700 0.125 0.000 2.365 300 N HA 0.111 4.853 4.740 0.003 0.000 0.265 300 N C -1.200 174.416 175.510 0.176 0.000 1.288 300 N CA -0.950 52.186 53.050 0.144 0.000 0.869 300 N CB 1.310 39.888 38.487 0.151 0.000 1.071 300 N HN -0.099 nan 8.380 nan 0.000 0.480 301 P HA -0.221 nan 4.420 nan 0.000 0.216 301 P C 1.106 178.650 177.300 0.407 0.000 1.157 301 P CA 0.972 64.213 63.100 0.235 0.000 0.880 301 P CB 0.199 32.017 31.700 0.195 0.000 0.791 302 V N -0.702 119.467 119.914 0.424 0.000 2.548 302 V HA -0.161 3.961 4.120 0.003 0.000 0.249 302 V C 2.294 178.589 176.094 0.334 0.000 1.055 302 V CA 2.169 64.737 62.300 0.447 0.000 1.065 302 V CB -1.250 30.748 31.823 0.292 0.000 0.681 302 V HN 0.155 nan 8.190 nan 0.000 0.462 303 S N 0.324 116.174 115.700 0.250 0.000 2.395 303 S HA -0.014 4.458 4.470 0.003 0.000 0.225 303 S C 2.214 176.930 174.600 0.194 0.000 1.027 303 S CA 1.126 59.445 58.200 0.198 0.000 0.965 303 S CB -0.281 63.022 63.200 0.171 0.000 0.812 303 S HN 0.621 nan 8.310 nan 0.000 0.482 304 A N 1.428 124.371 122.820 0.204 0.000 1.898 304 A HA -0.073 4.249 4.320 0.003 0.000 0.216 304 A C 2.294 180.004 177.584 0.210 0.000 1.181 304 A CA 1.881 54.031 52.037 0.189 0.000 0.620 304 A CB -1.186 17.904 19.000 0.151 0.000 0.819 304 A HN 0.443 nan 8.150 nan 0.000 0.442 305 T N 0.199 114.892 114.554 0.232 0.000 2.737 305 T HA -0.058 4.294 4.350 0.003 0.000 0.265 305 T C 1.847 176.700 174.700 0.255 0.000 1.038 305 T CA 1.150 63.377 62.100 0.213 0.000 1.144 305 T CB -0.257 68.677 68.868 0.111 0.000 0.866 305 T HN 0.273 nan 8.240 nan 0.000 0.434 306 L N 1.276 122.642 121.223 0.238 0.000 2.093 306 L HA -0.091 4.251 4.340 0.003 0.000 0.208 306 L C 2.259 179.129 176.870 0.001 0.000 1.085 306 L CA 1.898 56.817 54.840 0.132 0.000 0.755 306 L CB -1.407 40.717 42.059 0.108 0.000 0.904 306 L HN 0.304 nan 8.230 nan 0.000 0.435 307 T N -0.325 114.251 114.554 0.036 0.000 2.812 307 T HA -0.197 4.155 4.350 0.003 0.000 0.264 307 T C 1.603 176.258 174.700 -0.074 0.000 1.042 307 T CA 1.398 63.451 62.100 -0.079 0.000 1.140 307 T CB -0.484 68.377 68.868 -0.012 0.000 0.870 307 T HN 0.351 nan 8.240 nan 0.000 0.445 308 F N 0.937 120.871 119.950 -0.026 0.000 2.069 308 F HA -0.190 4.339 4.527 0.004 0.000 0.298 308 F C 2.197 177.974 175.800 -0.037 0.000 1.113 308 F CA 1.277 59.265 58.000 -0.020 0.000 1.214 308 F CB -0.522 38.490 39.000 0.020 0.000 0.978 308 F HN 0.158 nan 8.300 nan 0.000 0.474 309 Y N 0.588 120.941 120.300 0.088 0.000 2.224 309 Y HA -0.241 4.311 4.550 0.003 0.000 0.289 309 Y C 2.262 178.023 175.900 -0.232 0.000 1.146 309 Y CA 1.807 59.902 58.100 -0.008 0.000 1.182 309 Y CB -0.162 38.396 38.460 0.164 0.000 0.983 309 Y HN 0.146 nan 8.280 nan 0.000 0.524 310 Q N -0.765 118.950 119.800 -0.141 0.000 2.402 310 Q HA 0.104 4.446 4.340 0.003 0.000 0.206 310 Q C 1.841 177.640 176.000 -0.336 0.000 0.919 310 Q CA 0.754 56.386 55.803 -0.285 0.000 0.923 310 Q CB 0.649 29.088 28.738 -0.500 0.000 1.048 310 Q HN 0.533 nan 8.270 nan 0.000 0.515 311 L N -1.454 119.525 121.223 -0.408 0.000 2.519 311 L HA 0.076 4.418 4.340 0.003 0.000 0.194 311 L C 2.046 178.658 176.870 -0.431 0.000 1.072 311 L CA 0.221 54.784 54.840 -0.461 0.000 0.845 311 L CB 0.023 41.644 42.059 -0.731 0.000 1.138 311 L HN -0.131 nan 8.230 nan 0.000 0.487 312 V N -0.077 119.534 119.914 -0.506 0.000 2.323 312 V HA -0.272 3.850 4.120 0.003 0.000 0.244 312 V C 2.312 178.036 176.094 -0.617 0.000 1.041 312 V CA 1.808 63.800 62.300 -0.513 0.000 1.025 312 V CB -0.480 30.964 31.823 -0.631 0.000 0.656 312 V HN 0.467 nan 8.190 nan 0.000 0.451 313 Q N 0.478 119.769 119.800 -0.849 0.000 2.029 313 Q HA -0.227 4.115 4.340 0.003 0.000 0.209 313 Q C -0.148 175.637 176.000 -0.357 0.000 0.999 313 Q CA 2.953 58.402 55.803 -0.590 0.000 0.857 313 Q CB -1.058 27.322 28.738 -0.596 0.000 0.926 313 Q HN 0.536 nan 8.270 nan 0.000 0.415 314 P HA -0.147 nan 4.420 nan 0.000 0.223 314 P C 1.411 178.585 177.300 -0.209 0.000 1.151 314 P CA 0.915 63.876 63.100 -0.232 0.000 0.787 314 P CB -0.128 31.444 31.700 -0.213 0.000 0.788 315 L N -0.492 120.589 121.223 -0.237 0.000 2.027 315 L HA -0.088 4.253 4.340 0.003 0.000 0.206 315 L C 2.472 179.249 176.870 -0.155 0.000 1.074 315 L CA 1.635 56.351 54.840 -0.206 0.000 0.745 315 L CB -1.282 40.658 42.059 -0.198 0.000 0.898 315 L HN -0.225 nan 8.230 nan 0.000 0.433 316 L N -0.053 121.080 121.223 -0.150 0.000 2.131 316 L HA -0.177 4.165 4.340 0.003 0.000 0.210 316 L C 2.760 179.578 176.870 -0.086 0.000 1.092 316 L CA 1.106 55.889 54.840 -0.096 0.000 0.759 316 L CB -1.004 40.997 42.059 -0.096 0.000 0.903 316 L HN 0.433 nan 8.230 nan 0.000 0.435 317 A N 0.181 122.933 122.820 -0.114 0.000 1.930 317 A HA -0.233 4.089 4.320 0.003 0.000 0.217 317 A C 2.397 179.936 177.584 -0.074 0.000 1.175 317 A CA 1.934 53.917 52.037 -0.091 0.000 0.627 317 A CB -0.325 18.611 19.000 -0.106 0.000 0.815 317 A HN 0.370 nan 8.150 nan 0.000 0.443 318 K N -0.373 119.975 120.400 -0.086 0.000 2.076 318 K HA 0.113 4.435 4.320 0.003 0.000 0.204 318 K C 1.834 178.408 176.600 -0.045 0.000 1.051 318 K CA 0.778 57.023 56.287 -0.070 0.000 0.949 318 K CB -0.311 32.135 32.500 -0.090 0.000 0.726 318 K HN 0.371 nan 8.250 nan 0.000 0.443 319 L N 1.635 122.831 121.223 -0.045 0.000 2.129 319 L HA -0.207 4.135 4.340 0.003 0.000 0.212 319 L C 2.395 179.270 176.870 0.009 0.000 1.087 319 L CA 1.750 56.590 54.840 0.001 0.000 0.757 319 L CB -0.513 41.559 42.059 0.021 0.000 0.896 319 L HN 0.443 nan 8.230 nan 0.000 0.434 320 S N -1.039 114.655 115.700 -0.011 0.000 2.507 320 S HA -0.037 4.435 4.470 0.003 0.000 0.235 320 S C 1.618 176.213 174.600 -0.009 0.000 0.988 320 S CA 0.831 59.026 58.200 -0.009 0.000 0.944 320 S CB 0.097 63.284 63.200 -0.022 0.000 0.762 320 S HN 0.627 nan 8.310 nan 0.000 0.526 321 G N 1.170 109.964 108.800 -0.010 0.000 2.234 321 G HA2 -0.279 3.683 3.960 0.003 0.000 0.235 321 G HA3 -0.279 3.683 3.960 0.003 0.000 0.235 321 G C 0.029 174.916 174.900 -0.021 0.000 0.997 321 G CA -0.008 45.086 45.100 -0.010 0.000 0.623 321 G HN 0.662 nan 8.290 nan 0.000 0.514 322 N N 1.721 120.402 118.700 -0.031 0.000 2.301 322 N HA 0.185 4.926 4.740 0.003 0.000 0.267 322 N C 1.663 177.153 175.510 -0.033 0.000 1.304 322 N CA 1.257 54.283 53.050 -0.039 0.000 0.851 322 N CB 0.842 39.299 38.487 -0.050 0.000 1.070 322 N HN 0.605 nan 8.380 nan 0.000 0.483 323 T N 0.121 114.658 114.554 -0.028 0.000 3.188 323 T HA 0.250 4.602 4.350 0.003 0.000 0.250 323 T C 0.729 175.415 174.700 -0.024 0.000 1.077 323 T CA -0.268 61.819 62.100 -0.021 0.000 0.967 323 T CB -0.056 68.806 68.868 -0.011 0.000 1.006 323 T HN 0.470 nan 8.240 nan 0.000 0.552 324 A N 2.164 124.965 122.820 -0.031 0.000 2.981 324 A HA 0.488 4.810 4.320 0.003 0.000 0.280 324 A C 0.687 178.252 177.584 -0.031 0.000 1.797 324 A CA -0.641 51.378 52.037 -0.030 0.000 1.456 324 A CB -0.898 18.080 19.000 -0.036 0.000 1.057 324 A HN 0.500 nan 8.150 nan 0.000 0.602 325 S N 0.940 116.624 115.700 -0.026 0.000 2.515 325 S HA 0.505 4.977 4.470 0.003 0.000 0.285 325 S C 0.612 175.197 174.600 -0.024 0.000 1.265 325 S CA 0.294 58.477 58.200 -0.028 0.000 1.079 325 S CB 0.400 63.587 63.200 -0.022 0.000 0.877 325 S HN 1.897 nan 8.310 nan 0.000 0.493 326 G N 1.481 110.263 108.800 -0.031 0.000 2.326 326 G HA2 0.259 4.221 3.960 0.003 0.000 0.478 326 G HA3 0.259 4.221 3.960 0.003 0.000 0.478 326 G C -1.753 173.131 174.900 -0.027 0.000 1.551 326 G CA -1.184 43.903 45.100 -0.023 0.000 0.946 326 G HN 0.493 nan 8.290 nan 0.000 0.671 327 L N 2.343 123.557 121.223 -0.015 0.000 2.307 327 L HA 0.627 4.968 4.340 0.003 0.000 0.282 327 L C -1.358 175.530 176.870 0.030 0.000 1.051 327 L CA -1.523 53.313 54.840 -0.007 0.000 0.804 327 L CB 0.542 42.601 42.059 0.000 0.000 1.197 327 L HN 0.507 nan 8.230 nan 0.000 0.431 328 P HA 0.027 nan 4.420 nan 0.000 0.267 328 P C -0.689 176.679 177.300 0.114 0.000 1.175 328 P CA -0.222 62.934 63.100 0.092 0.000 0.763 328 P CB 0.215 32.004 31.700 0.149 0.000 0.795 329 A N 3.510 126.393 122.820 0.105 0.000 2.531 329 A HA 0.136 4.458 4.320 0.003 0.000 0.236 329 A C 0.498 178.147 177.584 0.109 0.000 1.062 329 A CA 0.372 52.463 52.037 0.090 0.000 0.760 329 A CB -0.171 18.876 19.000 0.078 0.000 0.995 329 A HN 0.524 nan 8.150 nan 0.000 0.501 330 R N 0.562 121.112 120.500 0.084 0.000 2.740 330 R HA 0.521 4.862 4.340 0.003 0.000 0.282 330 R C -0.675 175.659 176.300 0.058 0.000 0.969 330 R CA -0.568 55.584 56.100 0.085 0.000 0.918 330 R CB 1.994 32.342 30.300 0.080 0.000 1.175 330 R HN 0.964 nan 8.270 nan 0.000 0.464 331 Q N 1.597 121.433 119.800 0.060 0.000 2.421 331 Q HA 0.457 4.799 4.340 0.003 0.000 0.280 331 Q C -1.178 174.854 176.000 0.054 0.000 1.085 331 Q CA -1.144 54.685 55.803 0.044 0.000 0.807 331 Q CB 2.463 31.229 28.738 0.046 0.000 1.405 331 Q HN 0.388 nan 8.270 nan 0.000 0.419 332 R N 1.064 121.585 120.500 0.034 0.000 2.390 332 R HA 0.630 4.972 4.340 0.003 0.000 0.291 332 R C -1.315 175.111 176.300 0.210 0.000 1.070 332 R CA -0.145 55.996 56.100 0.069 0.000 1.014 332 R CB 1.048 31.291 30.300 -0.095 0.000 1.007 332 R HN 0.545 nan 8.270 nan 0.000 0.466 333 V N 3.785 123.941 119.914 0.403 0.000 3.225 333 V HA 0.346 4.468 4.120 0.003 0.000 0.293 333 V C -0.804 175.457 176.094 0.278 0.000 1.405 333 V CA -0.968 61.563 62.300 0.384 0.000 1.038 333 V CB 2.478 34.394 31.823 0.156 0.000 1.123 333 V HN 0.819 nan 8.190 nan 0.000 0.447 334 R N 0.687 121.136 120.500 -0.085 0.000 2.500 334 R HA 0.638 4.980 4.340 0.003 0.000 0.275 334 R C -0.493 175.704 176.300 -0.172 0.000 1.051 334 R CA -0.445 55.441 56.100 -0.356 0.000 1.088 334 R CB 1.137 31.084 30.300 -0.587 0.000 1.063 334 R HN 0.786 nan 8.270 nan 0.000 0.511 335 T N 0.535 114.988 114.554 -0.168 0.000 2.806 335 T HA 0.250 4.602 4.350 0.003 0.000 0.290 335 T C 0.870 175.494 174.700 -0.126 0.000 0.966 335 T CA -0.704 61.326 62.100 -0.117 0.000 1.060 335 T CB 1.724 70.535 68.868 -0.094 0.000 0.927 335 T HN 0.691 nan 8.240 nan 0.000 0.485 336 A N 2.658 125.417 122.820 -0.102 0.000 2.259 336 A HA 0.408 4.730 4.320 0.003 0.000 0.208 336 A C 1.038 178.576 177.584 -0.077 0.000 1.201 336 A CA -0.183 51.800 52.037 -0.090 0.000 0.824 336 A CB 0.025 18.979 19.000 -0.076 0.000 0.838 336 A HN 0.617 nan 8.150 nan 0.000 0.485 337 S N -0.749 114.905 115.700 -0.077 0.000 2.542 337 S HA 0.524 4.996 4.470 0.003 0.000 0.293 337 S C -0.197 174.363 174.600 -0.067 0.000 1.089 337 S CA -0.676 57.484 58.200 -0.068 0.000 0.961 337 S CB 1.445 64.606 63.200 -0.066 0.000 1.062 337 S HN 0.516 nan 8.310 nan 0.000 0.483 338 R N 1.656 122.120 120.500 -0.060 0.000 2.389 338 R HA 0.452 4.794 4.340 0.003 0.000 0.295 338 R C -0.989 175.277 176.300 -0.057 0.000 1.075 338 R CA 0.049 56.115 56.100 -0.057 0.000 1.005 338 R CB 0.259 30.528 30.300 -0.051 0.000 0.987 338 R HN 0.461 nan 8.270 nan 0.000 0.452 339 L N 3.637 124.827 121.223 -0.054 0.000 2.356 339 L HA 0.444 4.786 4.340 0.003 0.000 0.277 339 L C -0.437 176.403 176.870 -0.050 0.000 0.996 339 L CA -0.962 53.846 54.840 -0.054 0.000 0.822 339 L CB 1.968 43.998 42.059 -0.049 0.000 1.256 339 L HN 0.382 nan 8.230 nan 0.000 0.413 340 K N 2.770 123.136 120.400 -0.056 0.000 2.322 340 K HA 0.411 4.733 4.320 0.003 0.000 0.283 340 K C -0.470 176.106 176.600 -0.039 0.000 1.042 340 K CA -0.306 55.951 56.287 -0.050 0.000 0.958 340 K CB 0.872 33.334 32.500 -0.062 0.000 0.984 340 K HN 0.246 nan 8.250 nan 0.000 0.473 341 K N 1.436 121.817 120.400 -0.031 0.000 2.553 341 K HA 0.248 4.570 4.320 0.003 0.000 0.250 341 K C -1.463 175.126 176.600 -0.018 0.000 0.953 341 K CA -0.356 55.916 56.287 -0.025 0.000 0.800 341 K CB 1.657 34.139 32.500 -0.030 0.000 1.243 341 K HN 0.430 nan 8.250 nan 0.000 0.435 342 T N 6.460 121.007 114.554 -0.011 0.000 2.767 342 T HA 0.429 4.781 4.350 0.003 0.000 0.288 342 T C -2.491 172.205 174.700 -0.007 0.000 0.963 342 T CA -1.394 60.703 62.100 -0.006 0.000 1.019 342 T CB 1.154 70.025 68.868 0.004 0.000 0.923 342 T HN 0.440 nan 8.240 nan 0.000 0.468 343 P HA 0.337 nan 4.420 nan 0.000 0.269 343 P C 1.077 178.374 177.300 -0.004 0.000 1.215 343 P CA 0.443 63.537 63.100 -0.010 0.000 0.780 343 P CB 0.442 32.137 31.700 -0.009 0.000 0.898 344 G N 0.602 109.398 108.800 -0.006 0.000 2.238 344 G HA2 -0.168 3.794 3.960 0.003 0.000 0.217 344 G HA3 -0.168 3.794 3.960 0.003 0.000 0.217 344 G C 0.085 174.987 174.900 0.003 0.000 0.996 344 G CA -0.437 44.663 45.100 0.000 0.000 0.632 344 G HN 0.584 nan 8.290 nan 0.000 0.503 345 R N -0.433 120.068 120.500 0.001 0.000 2.686 345 R HA 0.560 4.902 4.340 0.003 0.000 0.283 345 R C -1.097 175.193 176.300 -0.016 0.000 0.978 345 R CA -0.999 55.106 56.100 0.008 0.000 0.897 345 R CB 2.179 32.496 30.300 0.029 0.000 1.192 345 R HN 0.215 nan 8.270 nan 0.000 0.457 346 L N 2.755 123.965 121.223 -0.022 0.000 2.385 346 L HA 0.159 4.501 4.340 0.003 0.000 0.281 346 L C -0.515 176.291 176.870 -0.106 0.000 1.106 346 L CA 0.343 55.123 54.840 -0.099 0.000 0.856 346 L CB 0.238 42.246 42.059 -0.086 0.000 1.186 346 L HN 0.409 nan 8.230 nan 0.000 0.453 347 D N 4.689 124.989 120.400 -0.167 0.000 2.329 347 D HA 0.191 4.833 4.640 0.003 0.000 0.232 347 D C -0.967 175.223 176.300 -0.182 0.000 1.088 347 D CA -0.098 53.855 54.000 -0.079 0.000 0.835 347 D CB 0.388 41.167 40.800 -0.036 0.000 1.078 347 D HN 0.323 nan 8.370 nan 0.000 0.495 348 F N 3.307 123.254 119.950 -0.005 0.000 2.499 348 F HA 0.212 4.741 4.527 0.003 0.000 0.353 348 F C 1.278 177.160 175.800 0.138 0.000 1.196 348 F CA -0.518 57.491 58.000 0.014 0.000 1.244 348 F CB 0.269 39.156 39.000 -0.189 0.000 1.577 348 F HN 0.106 nan 8.300 nan 0.000 0.614 349 Q N 1.674 121.598 119.800 0.207 0.000 2.382 349 Q HA 0.459 4.801 4.340 0.003 0.000 0.229 349 Q C -0.073 176.024 176.000 0.162 0.000 1.006 349 Q CA -0.607 55.273 55.803 0.127 0.000 0.916 349 Q CB 1.115 29.871 28.738 0.030 0.000 1.235 349 Q HN 0.456 nan 8.270 nan 0.000 0.512 350 R N -0.510 119.977 120.500 -0.022 0.000 2.532 350 R HA 0.682 5.024 4.340 0.003 0.000 0.295 350 R C -0.339 175.846 176.300 -0.193 0.000 0.968 350 R CA -0.201 55.801 56.100 -0.164 0.000 0.916 350 R CB 1.829 31.938 30.300 -0.319 0.000 1.124 350 R HN 0.735 nan 8.270 nan 0.000 0.463 351 G N 0.007 108.641 108.800 -0.276 0.000 2.766 351 G HA2 0.521 4.483 3.960 0.003 0.000 0.288 351 G HA3 0.521 4.483 3.960 0.003 0.000 0.288 351 G C -1.570 173.157 174.900 -0.289 0.000 1.408 351 G CA -0.566 44.398 45.100 -0.227 0.000 0.852 351 G HN 0.333 nan 8.290 nan 0.000 0.487 352 V N 1.090 120.885 119.914 -0.198 0.000 2.284 352 V HA 0.304 4.426 4.120 0.003 0.000 0.274 352 V C -0.384 175.630 176.094 -0.132 0.000 1.023 352 V CA -0.598 61.596 62.300 -0.177 0.000 0.808 352 V CB 0.911 32.655 31.823 -0.131 0.000 1.035 352 V HN 0.557 nan 8.190 nan 0.000 0.445 353 L N 6.294 127.434 121.223 -0.139 0.000 2.418 353 L HA 0.407 4.749 4.340 0.003 0.000 0.274 353 L C 0.313 177.143 176.870 -0.066 0.000 1.135 353 L CA 0.893 55.680 54.840 -0.087 0.000 0.870 353 L CB 0.469 42.480 42.059 -0.081 0.000 1.154 353 L HN 0.888 nan 8.230 nan 0.000 0.462 354 Q N 4.057 123.830 119.800 -0.046 0.000 2.590 354 Q HA 0.549 4.891 4.340 0.003 0.000 0.295 354 Q C -1.097 174.890 176.000 -0.022 0.000 0.973 354 Q CA -1.167 54.616 55.803 -0.033 0.000 0.768 354 Q CB 1.517 30.233 28.738 -0.037 0.000 1.479 354 Q HN 0.416 nan 8.270 nan 0.000 0.419 355 R N 1.382 121.873 120.500 -0.014 0.000 2.441 355 R HA 0.250 4.592 4.340 0.003 0.000 0.284 355 R C 0.001 176.293 176.300 -0.014 0.000 1.070 355 R CA -0.385 55.710 56.100 -0.008 0.000 1.047 355 R CB 0.453 30.752 30.300 -0.002 0.000 1.016 355 R HN 0.719 nan 8.270 nan 0.000 0.477 356 N N 1.518 120.209 118.700 -0.014 0.000 2.405 356 N HA 0.109 4.850 4.740 0.003 0.000 0.269 356 N C 0.705 176.208 175.510 -0.012 0.000 1.249 356 N CA -0.080 52.959 53.050 -0.018 0.000 0.974 356 N CB 0.312 38.784 38.487 -0.025 0.000 1.204 356 N HN 0.462 nan 8.380 nan 0.000 0.565 357 A N -0.208 122.604 122.820 -0.014 0.000 1.917 357 A HA -0.206 4.116 4.320 0.003 0.000 0.219 357 A C 1.126 178.707 177.584 -0.006 0.000 1.182 357 A CA 1.907 53.938 52.037 -0.010 0.000 0.633 357 A CB -0.874 18.119 19.000 -0.012 0.000 0.819 357 A HN 0.765 nan 8.150 nan 0.000 0.448 358 D N -1.107 119.290 120.400 -0.005 0.000 2.338 358 D HA 0.252 4.894 4.640 0.003 0.000 0.239 358 D C 1.367 177.670 176.300 0.006 0.000 1.095 358 D CA 1.044 55.045 54.000 0.001 0.000 0.888 358 D CB -0.276 40.525 40.800 0.002 0.000 0.899 358 D HN 0.681 nan 8.370 nan 0.000 0.525 359 G N 1.133 109.935 108.800 0.004 0.000 2.179 359 G HA2 -0.310 3.652 3.960 0.003 0.000 0.260 359 G HA3 -0.310 3.652 3.960 0.003 0.000 0.260 359 G C 0.165 175.074 174.900 0.014 0.000 0.977 359 G CA 0.035 45.140 45.100 0.008 0.000 0.641 359 G HN 0.405 nan 8.290 nan 0.000 0.533 360 E N -0.362 119.847 120.200 0.015 0.000 2.349 360 E HA 0.559 4.911 4.350 0.003 0.000 0.262 360 E C 0.045 176.658 176.600 0.021 0.000 1.088 360 E CA -0.910 55.507 56.400 0.028 0.000 0.899 360 E CB 1.031 30.751 29.700 0.033 0.000 1.044 360 E HN 0.054 nan 8.360 nan 0.000 0.420 361 L N 2.528 123.773 121.223 0.036 0.000 2.326 361 L HA 0.235 4.576 4.340 0.003 0.000 0.278 361 L C -0.035 176.845 176.870 0.017 0.000 1.092 361 L CA 0.222 55.078 54.840 0.026 0.000 0.810 361 L CB 0.420 42.502 42.059 0.038 0.000 1.153 361 L HN 0.638 nan 8.230 nan 0.000 0.439 362 E N 2.325 122.518 120.200 -0.011 0.000 2.413 362 E HA 0.717 5.069 4.350 0.003 0.000 0.277 362 E C -1.663 174.910 176.600 -0.045 0.000 0.958 362 E CA -1.029 55.349 56.400 -0.037 0.000 0.779 362 E CB 1.816 31.481 29.700 -0.058 0.000 1.278 362 E HN 0.149 nan 8.360 nan 0.000 0.456 363 V N -0.144 119.736 119.914 -0.056 0.000 2.555 363 V HA 0.656 4.778 4.120 0.003 0.000 0.302 363 V C -0.345 175.704 176.094 -0.075 0.000 1.038 363 V CA -0.650 61.609 62.300 -0.068 0.000 0.887 363 V CB 1.395 33.181 31.823 -0.062 0.000 0.991 363 V HN 0.804 nan 8.190 nan 0.000 0.434 364 T N 1.943 116.448 114.554 -0.082 0.000 2.912 364 T HA 0.451 4.803 4.350 0.003 0.000 0.288 364 T C 0.149 174.796 174.700 -0.088 0.000 1.030 364 T CA -0.281 61.772 62.100 -0.078 0.000 1.020 364 T CB 1.777 70.603 68.868 -0.071 0.000 1.056 364 T HN 0.957 nan 8.240 nan 0.000 0.480 365 T N 0.944 115.450 114.554 -0.079 0.000 2.900 365 T HA 0.129 4.480 4.350 0.003 0.000 0.307 365 T C 1.751 176.396 174.700 -0.091 0.000 1.065 365 T CA 0.340 62.389 62.100 -0.084 0.000 1.105 365 T CB 0.337 69.162 68.868 -0.071 0.000 0.979 365 T HN 0.793 nan 8.240 nan 0.000 0.544 366 T N 1.063 115.552 114.554 -0.108 0.000 2.985 366 T HA 0.434 4.786 4.350 0.003 0.000 0.266 366 T C 1.211 175.869 174.700 -0.071 0.000 1.076 366 T CA 0.618 62.654 62.100 -0.108 0.000 1.135 366 T CB -0.314 68.463 68.868 -0.152 0.000 0.890 366 T HN 1.182 nan 8.240 nan 0.000 0.480 367 G N 0.051 108.819 108.800 -0.053 0.000 2.334 367 G HA2 0.133 4.095 3.960 0.003 0.000 0.249 367 G HA3 0.133 4.095 3.960 0.003 0.000 0.249 367 G C -1.098 173.817 174.900 0.025 0.000 1.327 367 G CA -0.629 44.465 45.100 -0.009 0.000 0.979 367 G HN 0.648 nan 8.290 nan 0.000 0.471 368 H N 0.973 120.029 119.070 -0.023 0.000 3.001 368 H HA 0.308 4.866 4.556 0.004 0.000 0.334 368 H C 1.142 176.460 175.328 -0.018 0.000 1.034 368 H CA 0.553 56.608 56.048 0.012 0.000 1.420 368 H CB 0.837 30.647 29.762 0.079 0.000 1.405 368 H HN 0.301 nan 8.280 nan 0.000 0.593 369 Q N 3.613 123.515 119.800 0.169 0.000 2.319 369 Q HA 0.145 4.487 4.340 0.003 0.000 0.202 369 Q C 0.878 177.004 176.000 0.211 0.000 0.896 369 Q CA 0.343 56.212 55.803 0.110 0.000 0.942 369 Q CB 0.764 29.511 28.738 0.015 0.000 1.083 369 Q HN 0.818 nan 8.270 nan 0.000 0.510 370 G N 1.159 110.271 108.800 0.521 0.000 2.690 370 G HA2 0.113 4.075 3.960 0.003 0.000 0.239 370 G HA3 0.113 4.075 3.960 0.003 0.000 0.239 370 G C 0.663 175.699 174.900 0.226 0.000 1.233 370 G CA 0.171 45.521 45.100 0.417 0.000 0.847 370 G HN 0.274 nan 8.290 nan 0.000 0.588 371 S N -0.752 115.094 115.700 0.242 0.000 2.597 371 S HA 0.021 4.493 4.470 0.003 0.000 0.224 371 S C 1.433 176.137 174.600 0.172 0.000 0.955 371 S CA 0.372 58.668 58.200 0.160 0.000 0.933 371 S CB -0.264 63.036 63.200 0.167 0.000 0.788 371 S HN 0.838 nan 8.310 nan 0.000 0.488 372 H N 1.822 120.921 119.070 0.048 0.000 2.547 372 H HA 0.339 4.897 4.556 0.002 0.000 0.272 372 H C 0.674 176.036 175.328 0.056 0.000 0.989 372 H CA 0.136 56.206 56.048 0.037 0.000 1.214 372 H CB -0.507 29.244 29.762 -0.019 0.000 1.389 372 H HN 0.684 nan 8.280 nan 0.000 0.577 373 I N -5.005 115.368 120.570 -0.329 0.000 2.934 373 I HA 0.348 4.520 4.170 0.003 0.000 0.306 373 I C -0.271 175.855 176.117 0.015 0.000 1.110 373 I CA -1.285 59.889 61.300 -0.210 0.000 1.019 373 I CB 1.780 39.528 38.000 -0.420 0.000 1.227 373 I HN -0.180 nan 8.210 nan 0.000 0.434 374 F N 1.230 121.150 119.950 -0.050 0.000 2.724 374 F HA 0.094 4.623 4.527 0.004 0.000 0.306 374 F C 2.307 178.131 175.800 0.040 0.000 1.100 374 F CA 0.768 58.809 58.000 0.069 0.000 1.255 374 F CB 0.527 39.607 39.000 0.133 0.000 1.072 374 F HN 0.642 nan 8.300 nan 0.000 0.589 375 S N -0.534 115.207 115.700 0.068 0.000 2.440 375 S HA -0.237 4.235 4.470 0.003 0.000 0.238 375 S C 2.201 176.738 174.600 -0.104 0.000 1.010 375 S CA 1.281 59.492 58.200 0.017 0.000 0.972 375 S CB -1.203 61.997 63.200 -0.001 0.000 0.774 375 S HN 0.458 nan 8.310 nan 0.000 0.501 376 S N 1.030 116.576 115.700 -0.256 0.000 2.442 376 S HA -0.028 4.444 4.470 0.003 0.000 0.236 376 S C 1.454 175.795 174.600 -0.432 0.000 1.007 376 S CA 0.669 58.658 58.200 -0.353 0.000 0.965 376 S CB -1.031 61.904 63.200 -0.442 0.000 0.773 376 S HN 0.578 nan 8.310 nan 0.000 0.504 377 F N 1.524 121.245 119.950 -0.381 0.000 2.163 377 F HA 0.034 4.562 4.527 0.002 0.000 0.297 377 F C 3.157 178.834 175.800 -0.205 0.000 1.094 377 F CA 1.030 58.718 58.000 -0.521 0.000 1.290 377 F CB -0.549 37.851 39.000 -1.001 0.000 1.017 377 F HN 0.306 nan 8.300 nan 0.000 0.483 378 S N 0.529 116.278 115.700 0.082 0.000 2.338 378 S HA -0.134 4.338 4.470 0.003 0.000 0.218 378 S C 2.088 176.723 174.600 0.057 0.000 1.032 378 S CA 1.102 59.366 58.200 0.107 0.000 0.999 378 S CB -0.538 62.727 63.200 0.109 0.000 0.905 378 S HN 0.249 nan 8.310 nan 0.000 0.439 379 L N 1.119 122.340 121.223 -0.004 0.000 2.079 379 L HA 0.024 4.366 4.340 0.003 0.000 0.210 379 L C 1.621 178.442 176.870 -0.083 0.000 1.081 379 L CA 0.682 55.497 54.840 -0.042 0.000 0.752 379 L CB -0.982 41.036 42.059 -0.068 0.000 0.896 379 L HN 0.362 nan 8.230 nan 0.000 0.433 380 G N -0.263 108.465 108.800 -0.119 0.000 2.572 380 G HA2 0.162 4.123 3.960 0.003 0.000 0.261 380 G HA3 0.162 4.123 3.960 0.003 0.000 0.261 380 G C 0.263 174.968 174.900 -0.325 0.000 1.197 380 G CA -0.042 44.886 45.100 -0.286 0.000 0.870 380 G HN 0.430 nan 8.290 nan 0.000 0.548 381 N N -2.085 116.232 118.700 -0.638 0.000 2.160 381 N HA 0.136 4.878 4.740 0.003 0.000 0.226 381 N C 0.031 174.868 175.510 -1.122 0.000 1.256 381 N CA 0.108 52.779 53.050 -0.632 0.000 0.890 381 N CB -0.237 38.118 38.487 -0.220 0.000 1.116 381 N HN 0.785 nan 8.380 nan 0.000 0.517 382 C N -2.316 115.958 119.300 -1.710 0.000 3.306 382 C HA 0.733 5.195 4.460 0.003 0.000 0.335 382 C C -1.456 173.030 174.990 -0.840 0.000 1.382 382 C CA -1.655 56.717 59.018 -1.076 0.000 1.254 382 C CB -0.013 27.502 27.740 -0.374 0.000 1.555 382 C HN 0.062 nan 8.230 nan 0.000 0.463 383 F N 1.323 121.244 119.950 -0.047 0.000 2.421 383 F HA 0.665 5.194 4.527 0.003 0.000 0.337 383 F C 0.563 176.380 175.800 0.027 0.000 1.105 383 F CA -0.670 57.398 58.000 0.114 0.000 1.049 383 F CB 1.342 40.552 39.000 0.351 0.000 1.139 383 F HN 0.421 nan 8.300 nan 0.000 0.479 384 I N 4.395 125.074 120.570 0.183 0.000 2.287 384 I HA 0.158 4.330 4.170 0.003 0.000 0.290 384 I C -0.672 175.460 176.117 0.025 0.000 1.069 384 I CA -0.576 60.767 61.300 0.072 0.000 1.237 384 I CB 0.641 38.645 38.000 0.006 0.000 1.418 384 I HN 0.211 nan 8.210 nan 0.000 0.481 385 V N 7.924 127.816 119.914 -0.036 0.000 2.326 385 V HA 0.169 4.291 4.120 0.003 0.000 0.249 385 V C 0.433 176.379 176.094 -0.246 0.000 1.114 385 V CA -0.171 61.954 62.300 -0.292 0.000 1.028 385 V CB -0.189 31.460 31.823 -0.290 0.000 1.170 385 V HN 0.503 nan 8.190 nan 0.000 0.494 386 L N 4.097 125.175 121.223 -0.242 0.000 2.276 386 L HA 0.407 4.749 4.340 0.003 0.000 0.286 386 L C 0.585 177.357 176.870 -0.164 0.000 1.061 386 L CA -0.627 54.123 54.840 -0.150 0.000 0.807 386 L CB 1.179 43.178 42.059 -0.099 0.000 1.177 386 L HN 0.536 nan 8.230 nan 0.000 0.429 387 E N 1.895 122.027 120.200 -0.113 0.000 2.436 387 E HA -0.028 4.324 4.350 0.003 0.000 0.262 387 E C 0.919 177.471 176.600 -0.080 0.000 1.063 387 E CA 0.093 56.435 56.400 -0.098 0.000 0.944 387 E CB 0.548 30.211 29.700 -0.061 0.000 0.950 387 E HN 0.344 nan 8.360 nan 0.000 0.444 388 R N 1.527 121.984 120.500 -0.071 0.000 2.094 388 R HA -0.208 4.134 4.340 0.003 0.000 0.239 388 R C 0.548 176.828 176.300 -0.034 0.000 1.137 388 R CA 1.923 57.993 56.100 -0.049 0.000 0.943 388 R CB 0.024 30.301 30.300 -0.039 0.000 0.850 388 R HN 0.553 nan 8.270 nan 0.000 0.433 389 D N -0.178 120.203 120.400 -0.031 0.000 2.355 389 D HA -0.049 4.593 4.640 0.003 0.000 0.218 389 D C 0.523 176.810 176.300 -0.021 0.000 1.004 389 D CA 0.236 54.223 54.000 -0.022 0.000 0.880 389 D CB -0.103 40.686 40.800 -0.020 0.000 0.911 389 D HN 0.127 nan 8.370 nan 0.000 0.528 390 R N 0.456 120.940 120.500 -0.027 0.000 2.679 390 R HA 0.306 4.648 4.340 0.003 0.000 0.268 390 R C 0.828 177.115 176.300 -0.022 0.000 1.044 390 R CA 0.138 56.224 56.100 -0.024 0.000 1.105 390 R CB 0.581 30.863 30.300 -0.030 0.000 0.989 390 R HN 0.027 nan 8.270 nan 0.000 0.447 391 G N 1.528 110.317 108.800 -0.018 0.000 2.782 391 G HA2 0.121 4.083 3.960 0.003 0.000 0.201 391 G HA3 0.121 4.083 3.960 0.003 0.000 0.201 391 G C -0.740 174.147 174.900 -0.022 0.000 1.374 391 G CA -0.739 44.350 45.100 -0.018 0.000 1.039 391 G HN 0.643 nan 8.290 nan 0.000 0.576 392 N N -0.480 118.207 118.700 -0.022 0.000 2.395 392 N HA 0.158 4.900 4.740 0.003 0.000 0.246 392 N C -0.222 175.271 175.510 -0.028 0.000 1.246 392 N CA 0.147 53.181 53.050 -0.027 0.000 0.879 392 N CB 1.381 39.851 38.487 -0.028 0.000 1.098 392 N HN 0.125 nan 8.380 nan 0.000 0.444 393 V N 1.469 121.363 119.914 -0.034 0.000 2.513 393 V HA 0.308 4.430 4.120 0.003 0.000 0.299 393 V C 0.232 176.298 176.094 -0.045 0.000 1.035 393 V CA -0.787 61.491 62.300 -0.037 0.000 0.889 393 V CB 1.941 33.742 31.823 -0.038 0.000 0.988 393 V HN 0.475 nan 8.190 nan 0.000 0.440 394 E N 1.769 121.939 120.200 -0.050 0.000 2.212 394 E HA 0.468 4.819 4.350 0.003 0.000 0.270 394 E C -0.604 175.950 176.600 -0.076 0.000 0.956 394 E CA -0.864 55.502 56.400 -0.057 0.000 0.825 394 E CB 2.293 31.962 29.700 -0.050 0.000 1.167 394 E HN 0.395 nan 8.360 nan 0.000 0.400 395 V N 1.733 121.601 119.914 -0.078 0.000 2.681 395 V HA 0.153 4.275 4.120 0.003 0.000 0.306 395 V C 1.537 177.556 176.094 -0.126 0.000 1.077 395 V CA 2.011 64.254 62.300 -0.096 0.000 1.224 395 V CB -0.022 31.752 31.823 -0.083 0.000 0.879 395 V HN 1.029 nan 8.190 nan 0.000 0.494 396 G N 3.242 111.936 108.800 -0.176 0.000 2.254 396 G HA2 -0.184 3.778 3.960 0.003 0.000 0.225 396 G HA3 -0.184 3.778 3.960 0.003 0.000 0.225 396 G C 0.103 174.797 174.900 -0.345 0.000 1.003 396 G CA 0.071 45.019 45.100 -0.254 0.000 0.622 396 G HN 0.665 nan 8.290 nan 0.000 0.507 397 E N -0.268 119.796 120.200 -0.226 0.000 2.415 397 E HA 0.278 4.630 4.350 0.003 0.000 0.262 397 E C -0.197 176.280 176.600 -0.204 0.000 1.038 397 E CA -0.254 56.039 56.400 -0.178 0.000 0.921 397 E CB 0.494 30.154 29.700 -0.066 0.000 0.950 397 E HN 0.422 nan 8.360 nan 0.000 0.438 398 W N 1.488 122.774 121.300 -0.024 0.000 2.261 398 W HA 0.355 5.016 4.660 0.003 0.000 0.323 398 W C -0.186 176.317 176.519 -0.028 0.000 1.243 398 W CA -0.280 57.051 57.345 -0.023 0.000 1.210 398 W CB 0.855 30.302 29.460 -0.020 0.000 1.149 398 W HN 0.134 nan 8.180 nan 0.000 0.562 399 V N 3.061 123.129 119.914 0.257 0.000 3.012 399 V HA 0.229 4.351 4.120 0.003 0.000 0.307 399 V C -0.532 175.624 176.094 0.103 0.000 1.166 399 V CA -1.142 61.227 62.300 0.115 0.000 0.974 399 V CB 2.252 34.103 31.823 0.047 0.000 1.040 399 V HN 0.342 nan 8.190 nan 0.000 0.428 400 E N 2.051 122.280 120.200 0.048 0.000 2.301 400 E HA 0.579 4.931 4.350 0.003 0.000 0.275 400 E C -1.140 175.487 176.600 0.045 0.000 1.030 400 E CA -0.162 56.262 56.400 0.039 0.000 0.852 400 E CB 2.105 31.808 29.700 0.005 0.000 1.060 400 E HN 0.338 nan 8.360 nan 0.000 0.401 401 V N 2.435 122.390 119.914 0.069 0.000 2.686 401 V HA 0.178 4.300 4.120 0.003 0.000 0.306 401 V C -0.510 175.661 176.094 0.128 0.000 1.065 401 V CA -0.645 61.707 62.300 0.086 0.000 0.894 401 V CB 2.141 33.997 31.823 0.054 0.000 1.004 401 V HN 0.608 nan 8.190 nan 0.000 0.424 402 E N 6.602 126.927 120.200 0.209 0.000 2.186 402 E HA 0.448 4.800 4.350 0.003 0.000 0.255 402 E C -2.712 174.061 176.600 0.288 0.000 0.881 402 E CA -2.124 54.445 56.400 0.282 0.000 0.752 402 E CB 2.137 32.088 29.700 0.417 0.000 1.176 402 E HN 0.378 nan 8.360 nan 0.000 0.421 403 P HA -0.045 nan 4.420 nan 0.000 0.264 403 P C -0.509 176.995 177.300 0.339 0.000 1.183 403 P CA 0.075 63.262 63.100 0.145 0.000 0.763 403 P CB 0.111 31.885 31.700 0.124 0.000 0.807 404 F N 2.731 122.751 119.950 0.117 0.000 2.628 404 F HA -0.024 4.505 4.527 0.003 0.000 0.362 404 F C 1.648 177.609 175.800 0.269 0.000 1.148 404 F CA -0.130 57.990 58.000 0.200 0.000 1.352 404 F CB -0.501 38.582 39.000 0.138 0.000 1.081 404 F HN 0.395 nan 8.300 nan 0.000 0.605 405 N N 1.576 120.602 118.700 0.542 0.000 2.443 405 N HA 0.329 5.071 4.740 0.003 0.000 0.294 405 N C 0.739 176.383 175.510 0.223 0.000 1.289 405 N CA 0.063 53.304 53.050 0.319 0.000 0.966 405 N CB -0.389 38.240 38.487 0.237 0.000 1.122 405 N HN 0.428 nan 8.380 nan 0.000 0.569 406 A N -0.625 122.270 122.820 0.125 0.000 2.070 406 A HA -0.014 4.307 4.320 0.003 0.000 0.220 406 A C 2.210 179.801 177.584 0.011 0.000 1.159 406 A CA 0.867 52.950 52.037 0.076 0.000 0.656 406 A CB -1.085 17.945 19.000 0.050 0.000 0.800 406 A HN 0.597 nan 8.150 nan 0.000 0.453 407 L N -2.312 118.862 121.223 -0.081 0.000 2.191 407 L HA -0.134 4.208 4.340 0.003 0.000 0.212 407 L C 1.683 178.300 176.870 -0.422 0.000 1.103 407 L CA 1.207 55.859 54.840 -0.312 0.000 0.769 407 L CB -0.432 41.336 42.059 -0.485 0.000 0.908 407 L HN 0.487 nan 8.230 nan 0.000 0.438 408 F N -0.763 119.193 119.950 0.011 0.000 2.678 408 F HA 0.412 4.941 4.527 0.003 0.000 0.305 408 F C 1.237 177.090 175.800 0.087 0.000 1.090 408 F CA 0.088 58.072 58.000 -0.028 0.000 1.272 408 F CB 0.763 39.605 39.000 -0.264 0.000 1.060 408 F HN 0.102 nan 8.300 nan 0.000 0.576 409 G N 0.000 108.931 108.800 0.218 0.000 5.446 409 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 409 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 409 G CA 0.000 45.200 45.100 0.167 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925