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 2dgm_1_C DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP DATA SEQUENCE KLQG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 K N 2.476 122.873 120.400 -0.006 0.000 2.057 4 K HA -0.096 4.210 4.320 -0.024 0.000 0.206 4 K C 1.835 178.429 176.600 -0.011 0.000 1.050 4 K CA 1.716 57.999 56.287 -0.007 0.000 0.935 4 K CB 0.233 32.730 32.500 -0.006 0.000 0.715 4 K HN 0.289 nan 8.250 nan 0.000 0.439 5 Q N 0.336 120.129 119.800 -0.012 0.000 2.084 5 Q HA -0.107 4.219 4.340 -0.024 0.000 0.202 5 Q C 1.954 177.944 176.000 -0.017 0.000 0.978 5 Q CA 1.635 57.428 55.803 -0.016 0.000 0.844 5 Q CB 0.171 28.899 28.738 -0.015 0.000 0.898 5 Q HN 0.134 nan 8.270 nan 0.000 0.426 6 V N 0.077 119.983 119.914 -0.013 0.000 2.515 6 V HA -0.200 3.906 4.120 -0.024 0.000 0.250 6 V C 2.171 178.258 176.094 -0.012 0.000 1.058 6 V CA 1.984 64.277 62.300 -0.012 0.000 1.064 6 V CB -0.800 31.018 31.823 -0.009 0.000 0.675 6 V HN 0.409 nan 8.190 nan 0.000 0.461 7 T N -0.225 114.322 114.554 -0.011 0.000 2.777 7 T HA -0.162 4.173 4.350 -0.024 0.000 0.266 7 T C 1.659 176.352 174.700 -0.012 0.000 1.040 7 T CA 1.615 63.710 62.100 -0.009 0.000 1.141 7 T CB -0.334 68.529 68.868 -0.007 0.000 0.868 7 T HN 0.484 nan 8.240 nan 0.000 0.444 8 D N 0.785 121.176 120.400 -0.015 0.000 2.219 8 D HA 0.001 4.626 4.640 -0.024 0.000 0.205 8 D C 2.005 178.292 176.300 -0.022 0.000 0.970 8 D CA 0.462 54.451 54.000 -0.018 0.000 0.851 8 D CB -0.175 40.612 40.800 -0.022 0.000 0.943 8 D HN 0.186 nan 8.370 nan 0.000 0.488 9 L N 1.155 122.364 121.223 -0.023 0.000 2.056 9 L HA -0.084 4.241 4.340 -0.024 0.000 0.207 9 L C 2.423 179.282 176.870 -0.019 0.000 1.078 9 L CA 1.348 56.173 54.840 -0.024 0.000 0.749 9 L CB -0.352 41.694 42.059 -0.023 0.000 0.901 9 L HN -0.152 nan 8.230 nan 0.000 0.433 10 R N -1.227 119.264 120.500 -0.015 0.000 2.091 10 R HA -0.170 4.156 4.340 -0.024 0.000 0.238 10 R C 2.217 178.509 176.300 -0.012 0.000 1.136 10 R CA 1.857 57.950 56.100 -0.012 0.000 0.959 10 R CB -0.263 30.032 30.300 -0.009 0.000 0.856 10 R HN 0.353 nan 8.270 nan 0.000 0.437 11 S N 0.653 116.346 115.700 -0.013 0.000 2.368 11 S HA -0.133 4.322 4.470 -0.024 0.000 0.225 11 S C 1.590 176.180 174.600 -0.016 0.000 1.030 11 S CA 1.448 59.641 58.200 -0.012 0.000 0.999 11 S CB -0.173 63.021 63.200 -0.011 0.000 0.844 11 S HN 0.456 nan 8.310 nan 0.000 0.459 12 E N 0.421 120.609 120.200 -0.021 0.000 2.160 12 E HA -0.182 4.153 4.350 -0.024 0.000 0.195 12 E C 2.046 178.632 176.600 -0.023 0.000 0.991 12 E CA 1.018 57.403 56.400 -0.025 0.000 0.810 12 E CB -0.209 29.473 29.700 -0.030 0.000 0.742 12 E HN 0.308 nan 8.360 nan 0.000 0.466 13 L N 0.363 121.575 121.223 -0.020 0.000 2.068 13 L HA -0.089 4.237 4.340 -0.024 0.000 0.204 13 L C 1.958 178.818 176.870 -0.016 0.000 1.076 13 L CA 1.542 56.372 54.840 -0.018 0.000 0.753 13 L CB -0.109 41.941 42.059 -0.015 0.000 0.910 13 L HN 0.046 nan 8.230 nan 0.000 0.439 14 L N -0.970 120.245 121.223 -0.013 0.000 2.307 14 L HA 0.080 4.405 4.340 -0.024 0.000 0.211 14 L C 0.263 177.128 176.870 -0.008 0.000 1.099 14 L CA -0.326 54.509 54.840 -0.010 0.000 0.816 14 L CB -0.629 41.426 42.059 -0.006 0.000 0.952 14 L HN 0.154 nan 8.230 nan 0.000 0.455 15 D N 1.316 121.710 120.400 -0.010 0.000 2.478 15 D HA 0.032 4.658 4.640 -0.024 0.000 0.234 15 D C 0.579 176.872 176.300 -0.012 0.000 1.154 15 D CA 0.283 54.279 54.000 -0.007 0.000 0.874 15 D CB 0.764 41.558 40.800 -0.010 0.000 1.198 15 D HN 0.119 nan 8.370 nan 0.000 0.455 16 S N 1.628 117.328 115.700 -0.001 0.000 2.655 16 S HA 0.231 4.686 4.470 -0.024 0.000 0.265 16 S C 1.231 175.803 174.600 -0.046 0.000 1.240 16 S CA -0.726 57.472 58.200 -0.003 0.000 0.986 16 S CB 1.472 64.695 63.200 0.038 0.000 0.985 16 S HN 0.385 nan 8.310 nan 0.000 0.562 17 R N 0.330 120.768 120.500 -0.102 0.000 2.136 17 R HA -0.110 4.216 4.340 -0.024 0.000 0.242 17 R C 1.409 177.436 176.300 -0.454 0.000 1.131 17 R CA 2.178 58.086 56.100 -0.320 0.000 0.937 17 R CB -1.151 28.870 30.300 -0.465 0.000 0.863 17 R HN 0.775 nan 8.270 nan 0.000 0.435 18 F N -1.682 118.279 119.950 0.017 0.000 2.765 18 F HA 0.318 4.829 4.527 -0.026 0.000 0.302 18 F C 1.928 177.733 175.800 0.008 0.000 1.111 18 F CA 0.609 58.617 58.000 0.013 0.000 1.359 18 F CB 0.252 39.260 39.000 0.014 0.000 1.097 18 F HN 0.203 nan 8.300 nan 0.000 0.577 19 G N -0.234 108.630 108.800 0.107 0.000 2.986 19 G HA2 0.327 4.273 3.960 -0.024 0.000 0.213 19 G HA3 0.327 4.273 3.960 -0.024 0.000 0.213 19 G C 0.700 175.618 174.900 0.030 0.000 1.156 19 G CA 0.308 45.450 45.100 0.070 0.000 0.763 19 G HN 0.296 nan 8.290 nan 0.000 0.547 20 A N 0.483 123.304 122.820 0.001 0.000 2.462 20 A HA 0.400 4.705 4.320 -0.024 0.000 0.243 20 A C 1.477 179.057 177.584 -0.007 0.000 1.076 20 A CA 0.181 52.209 52.037 -0.016 0.000 0.773 20 A CB 0.591 19.564 19.000 -0.045 0.000 1.010 20 A HN 0.276 nan 8.150 nan 0.000 0.493 21 K N 1.373 121.768 120.400 -0.008 0.000 2.097 21 K HA -0.156 4.149 4.320 -0.024 0.000 0.206 21 K C 1.892 178.488 176.600 -0.007 0.000 1.049 21 K CA 1.921 58.205 56.287 -0.004 0.000 0.933 21 K CB -0.172 32.323 32.500 -0.009 0.000 0.717 21 K HN 0.851 nan 8.250 nan 0.000 0.442 22 S N 0.380 116.070 115.700 -0.017 0.000 2.469 22 S HA -0.135 4.320 4.470 -0.024 0.000 0.238 22 S C 1.651 176.240 174.600 -0.017 0.000 0.998 22 S CA 0.906 59.095 58.200 -0.018 0.000 0.957 22 S CB -0.230 62.954 63.200 -0.026 0.000 0.764 22 S HN 0.463 nan 8.310 nan 0.000 0.514 23 I N 1.945 122.506 120.570 -0.016 0.000 3.941 23 I HA 0.146 4.301 4.170 -0.024 0.000 0.335 23 I C 1.408 177.542 176.117 0.027 0.000 1.402 23 I CA 0.162 61.459 61.300 -0.005 0.000 1.112 23 I CB 0.184 38.165 38.000 -0.032 0.000 1.043 23 I HN 0.415 nan 8.210 nan 0.000 0.395 24 S N -1.029 114.683 115.700 0.020 0.000 2.593 24 S HA 0.089 4.544 4.470 -0.024 0.000 0.217 24 S C 0.851 175.463 174.600 0.020 0.000 0.966 24 S CA 0.167 58.383 58.200 0.027 0.000 0.914 24 S CB -0.586 62.626 63.200 0.021 0.000 0.776 24 S HN 0.482 nan 8.310 nan 0.000 0.523 25 T N -0.811 113.752 114.554 0.014 0.000 2.910 25 T HA 0.706 5.041 4.350 -0.024 0.000 0.287 25 T C -0.202 174.502 174.700 0.006 0.000 1.050 25 T CA -1.119 60.986 62.100 0.010 0.000 1.011 25 T CB 0.770 69.642 68.868 0.006 0.000 1.195 25 T HN 0.183 nan 8.240 nan 0.000 0.540 26 I N 1.728 122.300 120.570 0.002 0.000 2.529 26 I HA 0.446 4.601 4.170 -0.024 0.000 0.284 26 I C 1.259 177.369 176.117 -0.012 0.000 1.082 26 I CA -0.876 60.422 61.300 -0.003 0.000 1.406 26 I CB 0.784 38.782 38.000 -0.004 0.000 1.405 26 I HN 0.937 nan 8.210 nan 0.000 0.548 27 A N 4.901 127.709 122.820 -0.020 0.000 2.520 27 A HA 0.041 4.346 4.320 -0.024 0.000 0.235 27 A C 0.260 177.822 177.584 -0.037 0.000 1.065 27 A CA -0.149 51.868 52.037 -0.033 0.000 0.764 27 A CB 0.105 19.079 19.000 -0.044 0.000 1.002 27 A HN 0.748 nan 8.150 nan 0.000 0.502 28 E N 0.775 120.947 120.200 -0.047 0.000 2.413 28 E HA 0.238 4.574 4.350 -0.024 0.000 0.263 28 E C 0.800 177.368 176.600 -0.054 0.000 1.015 28 E CA 1.031 57.401 56.400 -0.050 0.000 0.916 28 E CB 0.417 30.075 29.700 -0.070 0.000 0.947 28 E HN 0.707 nan 8.360 nan 0.000 0.440 29 S N 2.246 117.922 115.700 -0.041 0.000 2.820 29 S HA 0.240 4.695 4.470 -0.024 0.000 0.265 29 S C 0.677 175.263 174.600 -0.025 0.000 1.043 29 S CA -0.413 57.765 58.200 -0.036 0.000 1.245 29 S CB 0.179 63.362 63.200 -0.028 0.000 1.187 29 S HN 0.427 nan 8.310 nan 0.000 0.673 30 K N 0.703 121.092 120.400 -0.018 0.000 2.344 30 K HA 0.386 4.691 4.320 -0.024 0.000 0.200 30 K C 0.523 177.129 176.600 0.009 0.000 1.132 30 K CA 0.143 56.428 56.287 -0.004 0.000 0.935 30 K CB 0.484 32.983 32.500 -0.001 0.000 1.089 30 K HN 0.160 nan 8.250 nan 0.000 0.496 31 R N 0.056 120.562 120.500 0.010 0.000 2.919 31 R HA 0.290 4.615 4.340 -0.024 0.000 0.260 31 R C -1.039 175.291 176.300 0.050 0.000 1.067 31 R CA -0.923 55.205 56.100 0.046 0.000 1.003 31 R CB 1.026 31.354 30.300 0.046 0.000 1.192 31 R HN -0.120 nan 8.270 nan 0.000 0.488 32 F N 2.680 122.618 119.950 -0.021 0.000 2.543 32 F HA 0.169 4.681 4.527 -0.024 0.000 0.375 32 F C -1.628 174.156 175.800 -0.026 0.000 1.075 32 F CA -1.327 56.660 58.000 -0.022 0.000 1.225 32 F CB 0.453 39.439 39.000 -0.024 0.000 1.099 32 F HN 0.249 nan 8.300 nan 0.000 0.561 33 P HA -0.058 nan 4.420 nan 0.000 0.265 33 P C 0.273 177.601 177.300 0.047 0.000 1.187 33 P CA -0.046 62.986 63.100 -0.113 0.000 0.766 33 P CB 0.713 32.283 31.700 -0.216 0.000 0.820 34 L N 3.108 124.330 121.223 -0.002 0.000 2.084 34 L HA 0.076 4.401 4.340 -0.024 0.000 0.202 34 L C 0.885 177.660 176.870 -0.157 0.000 1.074 34 L CA 1.634 56.419 54.840 -0.090 0.000 0.757 34 L CB -0.526 41.401 42.059 -0.221 0.000 0.918 34 L HN 0.377 nan 8.230 nan 0.000 0.444 35 H N 0.425 119.516 119.070 0.035 0.000 2.508 35 H HA 0.337 4.878 4.556 -0.025 0.000 0.344 35 H C -0.415 174.923 175.328 0.016 0.000 1.192 35 H CA -0.499 55.564 56.048 0.025 0.000 1.290 35 H CB 0.834 30.604 29.762 0.012 0.000 1.571 35 H HN 0.335 nan 8.280 nan 0.000 0.555 36 E N 1.360 121.667 120.200 0.178 0.000 2.318 36 E HA 0.468 4.803 4.350 -0.024 0.000 0.265 36 E C -0.273 176.363 176.600 0.060 0.000 1.069 36 E CA -0.732 55.721 56.400 0.088 0.000 0.893 36 E CB 1.697 31.438 29.700 0.069 0.000 1.076 36 E HN 0.543 nan 8.360 nan 0.000 0.414 37 M N -0.484 119.133 119.600 0.027 0.000 2.664 37 M HA 0.506 4.972 4.480 -0.024 0.000 0.279 37 M C -0.818 175.479 176.300 -0.004 0.000 1.275 37 M CA -1.155 54.148 55.300 0.007 0.000 0.829 37 M CB 1.952 34.553 32.600 0.002 0.000 1.727 37 M HN 0.248 nan 8.290 nan 0.000 0.459 38 R N 2.375 122.867 120.500 -0.015 0.000 2.494 38 R HA -0.056 4.269 4.340 -0.024 0.000 0.291 38 R C 0.837 177.129 176.300 -0.012 0.000 0.953 38 R CA 0.812 56.901 56.100 -0.019 0.000 1.098 38 R CB 0.150 30.430 30.300 -0.032 0.000 0.911 38 R HN 0.837 nan 8.270 nan 0.000 0.407 39 D N 3.442 123.837 120.400 -0.007 0.000 2.144 39 D HA -0.222 4.403 4.640 -0.024 0.000 0.199 39 D C 0.761 177.077 176.300 0.027 0.000 0.984 39 D CA 1.524 55.528 54.000 0.007 0.000 0.834 39 D CB -0.049 40.748 40.800 -0.006 0.000 0.955 39 D HN 0.648 nan 8.370 nan 0.000 0.465 40 D N 1.538 121.938 120.400 -0.001 0.000 2.144 40 D HA -0.140 4.485 4.640 -0.024 0.000 0.200 40 D C 2.295 178.607 176.300 0.020 0.000 0.978 40 D CA 0.573 54.581 54.000 0.013 0.000 0.833 40 D CB -0.606 40.173 40.800 -0.036 0.000 0.961 40 D HN 0.269 nan 8.370 nan 0.000 0.470 41 V N 1.449 121.343 119.914 -0.034 0.000 2.379 41 V HA -0.112 3.993 4.120 -0.024 0.000 0.245 41 V C 2.923 178.995 176.094 -0.036 0.000 1.044 41 V CA 1.562 63.818 62.300 -0.074 0.000 1.036 41 V CB -0.850 30.925 31.823 -0.081 0.000 0.664 41 V HN 0.357 nan 8.190 nan 0.000 0.453 42 A N -0.183 122.635 122.820 -0.003 0.000 1.902 42 A HA -0.242 4.063 4.320 -0.024 0.000 0.217 42 A C 2.122 179.710 177.584 0.008 0.000 1.181 42 A CA 2.064 54.098 52.037 -0.005 0.000 0.623 42 A CB -0.706 18.298 19.000 0.006 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 F N 0.435 120.344 119.950 -0.068 0.000 2.113 43 F HA -0.166 4.352 4.527 -0.016 0.000 0.297 43 F C 2.393 178.152 175.800 -0.068 0.000 1.103 43 F CA 2.244 60.205 58.000 -0.065 0.000 1.248 43 F CB -0.382 38.583 39.000 -0.058 0.000 0.999 43 F HN 0.292 nan 8.300 nan 0.000 0.475 44 Q N 1.010 120.786 119.800 -0.040 0.000 2.061 44 Q HA -0.191 4.134 4.340 -0.024 0.000 0.204 44 Q C 2.127 178.028 176.000 -0.165 0.000 0.984 44 Q CA 2.527 58.263 55.803 -0.111 0.000 0.846 44 Q CB -0.637 28.050 28.738 -0.085 0.000 0.902 44 Q HN 0.639 nan 8.270 nan 0.000 0.421 45 I N -0.281 120.215 120.570 -0.123 0.000 2.163 45 I HA -0.305 3.851 4.170 -0.024 0.000 0.243 45 I C 2.073 178.096 176.117 -0.157 0.000 1.085 45 I CA 1.258 62.502 61.300 -0.093 0.000 1.347 45 I CB -0.296 37.662 38.000 -0.069 0.000 1.044 45 I HN 0.263 nan 8.210 nan 0.000 0.408 46 I N 0.433 120.866 120.570 -0.230 0.000 2.286 46 I HA -0.279 3.876 4.170 -0.024 0.000 0.245 46 I C 2.315 178.206 176.117 -0.378 0.000 1.104 46 I CA 1.529 62.671 61.300 -0.263 0.000 1.397 46 I CB -0.571 37.280 38.000 -0.247 0.000 1.072 46 I HN 0.312 nan 8.210 nan 0.000 0.417 47 N N 1.269 119.622 118.700 -0.579 0.000 2.061 47 N HA -0.244 4.481 4.740 -0.024 0.000 0.193 47 N C 1.468 176.601 175.510 -0.628 0.000 1.030 47 N CA 1.953 54.604 53.050 -0.665 0.000 0.856 47 N CB -0.018 37.977 38.487 -0.819 0.000 1.023 47 N HN 0.194 nan 8.380 nan 0.000 0.424 48 D N 0.188 120.357 120.400 -0.384 0.000 2.117 48 D HA -0.114 4.511 4.640 -0.024 0.000 0.198 48 D C 1.647 177.841 176.300 -0.177 0.000 0.982 48 D CA 0.834 54.703 54.000 -0.218 0.000 0.828 48 D CB -0.357 40.477 40.800 0.056 0.000 0.967 48 D HN 0.499 nan 8.370 nan 0.000 0.464 49 E N 0.320 120.421 120.200 -0.164 0.000 2.118 49 E HA -0.118 4.217 4.350 -0.024 0.000 0.195 49 E C 2.193 178.716 176.600 -0.129 0.000 0.992 49 E CA 0.405 56.742 56.400 -0.106 0.000 0.804 49 E CB -0.116 29.521 29.700 -0.104 0.000 0.741 49 E HN 0.297 nan 8.360 nan 0.000 0.458 50 L N 0.260 121.338 121.223 -0.242 0.000 2.450 50 L HA -0.173 4.152 4.340 -0.024 0.000 0.224 50 L C 1.835 178.615 176.870 -0.149 0.000 1.149 50 L CA 0.520 55.230 54.840 -0.217 0.000 0.816 50 L CB -0.337 41.556 42.059 -0.277 0.000 0.932 50 L HN 0.173 nan 8.230 nan 0.000 0.449 51 Y N -0.923 119.349 120.300 -0.047 0.000 2.421 51 Y HA -0.159 4.374 4.550 -0.028 0.000 0.292 51 Y C 2.215 178.093 175.900 -0.036 0.000 1.136 51 Y CA 0.375 58.452 58.100 -0.037 0.000 1.255 51 Y CB -0.217 38.222 38.460 -0.035 0.000 0.991 51 Y HN 0.089 nan 8.280 nan 0.000 0.552 52 L N -0.117 121.165 121.223 0.098 0.000 2.362 52 L HA -0.103 4.222 4.340 -0.024 0.000 0.219 52 L C 0.289 177.174 176.870 0.024 0.000 1.134 52 L CA 1.158 56.026 54.840 0.046 0.000 0.807 52 L CB -1.031 41.040 42.059 0.019 0.000 0.927 52 L HN 0.140 nan 8.230 nan 0.000 0.447 53 D N -0.227 120.184 120.400 0.017 0.000 2.360 53 D HA 0.242 4.867 4.640 -0.024 0.000 0.242 53 D C 0.651 176.962 176.300 0.019 0.000 1.184 53 D CA 0.167 54.170 54.000 0.005 0.000 0.930 53 D CB 1.006 41.801 40.800 -0.009 0.000 1.161 53 D HN 0.069 nan 8.370 nan 0.000 0.447 54 G N 0.412 109.217 108.800 0.009 0.000 2.476 54 G HA2 0.041 3.986 3.960 -0.024 0.000 0.269 54 G HA3 0.041 3.986 3.960 -0.024 0.000 0.269 54 G C 0.347 175.256 174.900 0.014 0.000 1.195 54 G CA -0.474 44.630 45.100 0.006 0.000 0.843 54 G HN 0.387 nan 8.290 nan 0.000 0.545 55 N N 1.094 119.797 118.700 0.004 0.000 2.434 55 N HA 0.075 4.800 4.740 -0.024 0.000 0.268 55 N C 1.492 177.023 175.510 0.034 0.000 1.256 55 N CA 0.347 53.410 53.050 0.020 0.000 0.914 55 N CB 1.229 39.710 38.487 -0.010 0.000 1.088 55 N HN 0.448 nan 8.380 nan 0.000 0.478 56 A N 5.984 128.836 122.820 0.054 0.000 1.940 56 A HA -0.167 4.138 4.320 -0.024 0.000 0.219 56 A C 2.045 179.686 177.584 0.095 0.000 1.176 56 A CA 1.023 53.096 52.037 0.060 0.000 0.631 56 A CB -0.122 18.915 19.000 0.061 0.000 0.814 56 A HN 0.699 nan 8.150 nan 0.000 0.446 57 R N -0.262 120.330 120.500 0.154 0.000 2.148 57 R HA -0.075 4.250 4.340 -0.024 0.000 0.227 57 R C 1.540 178.000 176.300 0.267 0.000 1.103 57 R CA 1.294 57.560 56.100 0.275 0.000 0.983 57 R CB -0.505 30.011 30.300 0.361 0.000 0.874 57 R HN 0.739 nan 8.270 nan 0.000 0.451 58 Q N 0.316 120.187 119.800 0.118 0.000 2.360 58 Q HA 0.048 4.373 4.340 -0.024 0.000 0.202 58 Q C -0.037 176.012 176.000 0.083 0.000 0.915 58 Q CA -0.284 55.532 55.803 0.021 0.000 0.943 58 Q CB 0.220 28.787 28.738 -0.285 0.000 1.064 58 Q HN 0.069 nan 8.270 nan 0.000 0.511 59 N N 1.268 119.987 118.700 0.031 0.000 2.415 59 N HA 0.044 4.769 4.740 -0.024 0.000 0.250 59 N C -0.070 175.398 175.510 -0.070 0.000 1.127 59 N CA 0.163 53.213 53.050 0.000 0.000 0.945 59 N CB 0.483 38.968 38.487 -0.004 0.000 1.196 59 N HN 0.215 nan 8.380 nan 0.000 0.499 60 L N 2.139 123.308 121.223 -0.090 0.000 2.653 60 L HA 0.274 4.599 4.340 -0.024 0.000 0.231 60 L C 1.618 178.382 176.870 -0.178 0.000 1.153 60 L CA -0.084 54.628 54.840 -0.213 0.000 0.933 60 L CB 0.045 41.937 42.059 -0.278 0.000 1.175 60 L HN 0.478 nan 8.230 nan 0.000 0.473 61 A N -0.829 121.924 122.820 -0.112 0.000 1.997 61 A HA 0.048 4.353 4.320 -0.024 0.000 0.212 61 A C 1.333 178.839 177.584 -0.130 0.000 1.178 61 A CA 0.456 52.436 52.037 -0.094 0.000 0.698 61 A CB 0.032 19.021 19.000 -0.019 0.000 0.842 61 A HN 0.244 nan 8.150 nan 0.000 0.458 62 T N -1.636 112.858 114.554 -0.100 0.000 2.899 62 T HA 0.395 4.730 4.350 -0.024 0.000 0.295 62 T C 0.242 174.863 174.700 -0.131 0.000 1.033 62 T CA -0.150 61.932 62.100 -0.029 0.000 1.084 62 T CB 0.103 68.963 68.868 -0.012 0.000 0.979 62 T HN 0.189 nan 8.240 nan 0.000 0.532 63 F N 1.235 121.137 119.950 -0.080 0.000 2.731 63 F HA 0.304 4.816 4.527 -0.025 0.000 0.298 63 F C 1.583 177.277 175.800 -0.176 0.000 1.106 63 F CA -0.520 57.416 58.000 -0.108 0.000 1.329 63 F CB -0.037 38.949 39.000 -0.023 0.000 1.100 63 F HN 0.440 nan 8.300 nan 0.000 0.592 64 C N 1.128 120.461 119.300 0.055 0.000 2.520 64 C HA 0.264 4.710 4.460 -0.024 0.000 0.376 64 C C 0.642 175.603 174.990 -0.049 0.000 1.268 64 C CA -1.194 57.812 59.018 -0.018 0.000 2.414 64 C CB 0.265 27.938 27.740 -0.110 0.000 2.521 64 C HN 0.182 nan 8.230 nan 0.000 0.618 65 Q N 1.428 121.213 119.800 -0.026 0.000 2.286 65 Q HA 0.086 4.411 4.340 -0.024 0.000 0.290 65 Q C 1.075 177.091 176.000 0.027 0.000 1.049 65 Q CA 0.707 56.515 55.803 0.009 0.000 0.923 65 Q CB 0.554 29.311 28.738 0.031 0.000 1.183 65 Q HN 0.988 nan 8.270 nan 0.000 0.383 66 T N -1.275 113.334 114.554 0.091 0.000 3.084 66 T HA 0.343 4.678 4.350 -0.024 0.000 0.270 66 T C -0.160 174.688 174.700 0.245 0.000 1.008 66 T CA -0.515 61.659 62.100 0.123 0.000 0.900 66 T CB 0.145 69.082 68.868 0.115 0.000 1.084 66 T HN 0.528 nan 8.240 nan 0.000 0.538 67 W N 1.323 122.646 121.300 0.038 0.000 3.372 67 W HA 0.543 5.189 4.660 -0.022 0.000 0.315 67 W C -2.274 174.278 176.519 0.055 0.000 1.223 67 W CA -0.636 56.750 57.345 0.068 0.000 1.202 67 W CB 1.500 31.007 29.460 0.077 0.000 1.367 67 W HN -0.010 nan 8.180 nan 0.000 0.531 68 D N 3.482 123.405 120.400 -0.794 0.000 2.857 68 D HA 0.135 4.760 4.640 -0.024 0.000 0.227 68 D C -0.705 174.801 176.300 -1.324 0.000 1.192 68 D CA -0.480 53.084 54.000 -0.726 0.000 0.857 68 D CB 2.187 42.683 40.800 -0.506 0.000 1.645 68 D HN 0.412 nan 8.370 nan 0.000 0.482 69 D N -0.334 119.569 120.400 -0.828 0.000 2.384 69 D HA -0.046 4.579 4.640 -0.024 0.000 0.244 69 D C 0.925 177.126 176.300 -0.166 0.000 1.251 69 D CA -0.196 53.509 54.000 -0.492 0.000 0.961 69 D CB 1.162 42.021 40.800 0.098 0.000 1.116 69 D HN 0.426 nan 8.370 nan 0.000 0.484 70 E N -0.532 119.628 120.200 -0.066 0.000 2.085 70 E HA -0.257 4.078 4.350 -0.024 0.000 0.194 70 E C 1.343 177.903 176.600 -0.067 0.000 0.994 70 E CA 1.079 57.448 56.400 -0.051 0.000 0.801 70 E CB 0.018 29.696 29.700 -0.037 0.000 0.743 70 E HN 0.377 nan 8.360 nan 0.000 0.453 71 N N 0.003 118.622 118.700 -0.135 0.000 2.223 71 N HA -0.130 4.596 4.740 -0.024 0.000 0.185 71 N C 1.831 177.105 175.510 -0.393 0.000 1.016 71 N CA 0.916 53.773 53.050 -0.321 0.000 0.863 71 N CB -0.146 37.983 38.487 -0.597 0.000 0.983 71 N HN 0.077 nan 8.380 nan 0.000 0.429 72 V N 1.267 120.989 119.914 -0.320 0.000 2.427 72 V HA -0.173 3.933 4.120 -0.024 0.000 0.248 72 V C 2.123 178.076 176.094 -0.234 0.000 1.051 72 V CA 1.278 63.418 62.300 -0.267 0.000 1.048 72 V CB -0.572 31.131 31.823 -0.200 0.000 0.666 72 V HN 0.398 nan 8.190 nan 0.000 0.456 73 H N 0.729 119.673 119.070 -0.211 0.000 2.321 73 H HA -0.126 4.419 4.556 -0.017 0.000 0.300 73 H C 2.413 177.661 175.328 -0.133 0.000 1.087 73 H CA 1.808 57.755 56.048 -0.167 0.000 1.319 73 H CB 0.074 29.734 29.762 -0.171 0.000 1.379 73 H HN 0.440 nan 8.280 nan 0.000 0.501 74 K N 0.488 120.877 120.400 -0.019 0.000 2.026 74 K HA -0.100 4.206 4.320 -0.024 0.000 0.208 74 K C 2.470 179.027 176.600 -0.071 0.000 1.048 74 K CA 0.888 57.145 56.287 -0.050 0.000 0.929 74 K CB -0.125 32.332 32.500 -0.072 0.000 0.713 74 K HN 0.139 nan 8.250 nan 0.000 0.439 75 L N 0.490 121.643 121.223 -0.116 0.000 2.042 75 L HA -0.200 4.126 4.340 -0.024 0.000 0.210 75 L C 2.612 179.440 176.870 -0.069 0.000 1.076 75 L CA 0.881 55.664 54.840 -0.095 0.000 0.749 75 L CB -0.354 41.627 42.059 -0.130 0.000 0.893 75 L HN 0.271 nan 8.230 nan 0.000 0.432 76 M N -0.663 118.881 119.600 -0.093 0.000 2.132 76 M HA -0.225 4.240 4.480 -0.024 0.000 0.263 76 M C 1.910 178.176 176.300 -0.057 0.000 1.065 76 M CA 1.695 56.944 55.300 -0.086 0.000 1.122 76 M CB -1.097 31.422 32.600 -0.135 0.000 1.365 76 M HN 0.218 nan 8.290 nan 0.000 0.411 77 D N 0.305 120.678 120.400 -0.045 0.000 2.144 77 D HA -0.100 4.526 4.640 -0.024 0.000 0.200 77 D C 2.097 178.385 176.300 -0.019 0.000 0.978 77 D CA 0.939 54.924 54.000 -0.025 0.000 0.833 77 D CB 0.051 40.843 40.800 -0.014 0.000 0.961 77 D HN 0.287 nan 8.370 nan 0.000 0.470 78 L N -0.336 120.876 121.223 -0.019 0.000 2.201 78 L HA -0.038 4.288 4.340 -0.024 0.000 0.212 78 L C 1.642 178.515 176.870 0.005 0.000 1.105 78 L CA 0.825 55.662 54.840 -0.005 0.000 0.775 78 L CB -0.028 42.029 42.059 -0.004 0.000 0.913 78 L HN -0.003 nan 8.230 nan 0.000 0.440 79 S N -0.826 114.869 115.700 -0.008 0.000 2.554 79 S HA 0.139 4.595 4.470 -0.024 0.000 0.226 79 S C 1.630 176.211 174.600 -0.031 0.000 0.980 79 S CA -0.293 57.900 58.200 -0.010 0.000 0.939 79 S CB 0.241 63.434 63.200 -0.011 0.000 0.832 79 S HN 0.277 nan 8.310 nan 0.000 0.486 80 I N 2.301 122.855 120.570 -0.027 0.000 2.381 80 I HA -0.253 3.902 4.170 -0.024 0.000 0.255 80 I C 0.728 176.823 176.117 -0.037 0.000 1.140 80 I CA 1.266 62.547 61.300 -0.032 0.000 1.404 80 I CB 0.100 38.088 38.000 -0.021 0.000 1.075 80 I HN 0.244 nan 8.210 nan 0.000 0.433 81 N N 0.678 119.361 118.700 -0.028 0.000 2.187 81 N HA 0.118 4.844 4.740 -0.024 0.000 0.212 81 N C -0.401 175.040 175.510 -0.115 0.000 1.152 81 N CA 0.051 53.081 53.050 -0.033 0.000 0.872 81 N CB 0.397 38.898 38.487 0.024 0.000 1.025 81 N HN 0.308 nan 8.380 nan 0.000 0.514 82 K N 1.501 121.788 120.400 -0.188 0.000 2.312 82 K HA 0.150 4.456 4.320 -0.024 0.000 0.287 82 K C -0.139 176.076 176.600 -0.641 0.000 1.062 82 K CA -0.386 55.579 56.287 -0.536 0.000 0.934 82 K CB 0.746 33.111 32.500 -0.227 0.000 1.027 82 K HN -0.120 nan 8.250 nan 0.000 0.478 83 N N 2.755 120.785 118.700 -1.117 0.000 2.406 83 N HA -0.013 4.713 4.740 -0.024 0.000 0.251 83 N C 0.259 175.567 175.510 -0.337 0.000 1.069 83 N CA -0.333 52.405 53.050 -0.520 0.000 0.947 83 N CB 0.438 38.725 38.487 -0.333 0.000 1.111 83 N HN 0.667 nan 8.380 nan 0.000 0.497 84 W N 5.044 126.158 121.300 -0.311 0.000 2.350 84 W HA -0.168 4.476 4.660 -0.026 0.000 0.289 84 W C 1.558 177.942 176.519 -0.224 0.000 1.215 84 W CA 0.781 57.990 57.345 -0.228 0.000 1.236 84 W CB -0.045 29.296 29.460 -0.199 0.000 1.130 84 W HN 0.639 nan 8.180 nan 0.000 0.541 85 I N 0.655 121.147 120.570 -0.130 0.000 2.500 85 I HA -0.144 4.012 4.170 -0.024 0.000 0.252 85 I C 0.389 176.265 176.117 -0.402 0.000 1.142 85 I CA 1.274 62.334 61.300 -0.399 0.000 1.451 85 I CB -0.492 37.106 38.000 -0.670 0.000 1.093 85 I HN -0.258 nan 8.210 nan 0.000 0.430 86 D N 1.978 122.251 120.400 -0.212 0.000 2.545 86 D HA 0.017 4.643 4.640 -0.024 0.000 0.227 86 D C 1.306 177.599 176.300 -0.012 0.000 1.150 86 D CA 0.035 54.015 54.000 -0.034 0.000 1.046 86 D CB 0.262 41.169 40.800 0.178 0.000 1.098 86 D HN 0.195 nan 8.370 nan 0.000 0.502 87 K N 0.879 121.188 120.400 -0.152 0.000 2.152 87 K HA -0.190 4.115 4.320 -0.024 0.000 0.206 87 K C 1.631 178.266 176.600 0.058 0.000 1.048 87 K CA 0.852 57.027 56.287 -0.186 0.000 0.933 87 K CB 0.194 32.457 32.500 -0.395 0.000 0.721 87 K HN 0.234 nan 8.250 nan 0.000 0.447 88 E N 1.195 121.450 120.200 0.091 0.000 2.230 88 E HA -0.060 4.275 4.350 -0.024 0.000 0.192 88 E C 1.333 177.954 176.600 0.035 0.000 0.987 88 E CA 0.794 57.264 56.400 0.116 0.000 0.841 88 E CB 0.267 30.019 29.700 0.088 0.000 0.783 88 E HN 0.378 nan 8.360 nan 0.000 0.481 89 E N -1.270 118.936 120.200 0.009 0.000 2.318 89 E HA -0.038 4.297 4.350 -0.024 0.000 0.193 89 E C -0.255 176.071 176.600 -0.458 0.000 0.998 89 E CA 0.391 56.687 56.400 -0.174 0.000 0.859 89 E CB 0.293 29.918 29.700 -0.125 0.000 0.812 89 E HN 0.264 nan 8.360 nan 0.000 0.492 90 Y N 0.249 120.543 120.300 -0.011 0.000 2.470 90 Y HA 0.195 4.730 4.550 -0.026 0.000 0.352 90 Y C -1.838 174.061 175.900 -0.002 0.000 0.967 90 Y CA -2.198 55.894 58.100 -0.013 0.000 1.121 90 Y CB 0.815 39.254 38.460 -0.035 0.000 1.149 90 Y HN 0.022 nan 8.280 nan 0.000 0.641 91 P HA -0.242 nan 4.420 nan 0.000 0.218 91 P C 1.361 178.761 177.300 0.167 0.000 1.148 91 P CA 1.467 64.685 63.100 0.197 0.000 0.822 91 P CB 0.722 32.499 31.700 0.128 0.000 0.784 92 Q N 0.156 120.017 119.800 0.101 0.000 2.163 92 Q HA 0.017 4.343 4.340 -0.024 0.000 0.198 92 Q C 2.407 178.441 176.000 0.057 0.000 0.954 92 Q CA 1.399 57.248 55.803 0.076 0.000 0.851 92 Q CB -0.988 27.785 28.738 0.060 0.000 0.928 92 Q HN 0.069 nan 8.270 nan 0.000 0.459 93 S N 0.076 115.820 115.700 0.074 0.000 2.382 93 S HA -0.139 4.316 4.470 -0.024 0.000 0.228 93 S C 1.812 176.398 174.600 -0.023 0.000 1.027 93 S CA 1.004 59.232 58.200 0.046 0.000 0.991 93 S CB -0.408 62.834 63.200 0.071 0.000 0.823 93 S HN 0.574 nan 8.310 nan 0.000 0.469 94 A N 1.400 124.183 122.820 -0.061 0.000 1.898 94 A HA 0.191 4.496 4.320 -0.024 0.000 0.216 94 A C 2.348 179.870 177.584 -0.104 0.000 1.181 94 A CA 1.557 53.474 52.037 -0.201 0.000 0.620 94 A CB -1.040 17.753 19.000 -0.345 0.000 0.819 94 A HN 0.502 nan 8.150 nan 0.000 0.442 95 A N 0.118 122.953 122.820 0.026 0.000 1.877 95 A HA -0.113 4.192 4.320 -0.024 0.000 0.216 95 A C 2.116 179.671 177.584 -0.048 0.000 1.186 95 A CA 1.579 53.647 52.037 0.051 0.000 0.620 95 A CB -0.647 18.402 19.000 0.081 0.000 0.822 95 A HN 0.491 nan 8.150 nan 0.000 0.443 96 I N -0.084 120.425 120.570 -0.101 0.000 2.226 96 I HA -0.262 3.894 4.170 -0.024 0.000 0.245 96 I C 2.412 178.432 176.117 -0.162 0.000 1.100 96 I CA 1.786 62.921 61.300 -0.275 0.000 1.374 96 I CB -0.394 37.468 38.000 -0.232 0.000 1.057 96 I HN 0.512 nan 8.210 nan 0.000 0.413 97 D N 1.371 121.771 120.400 -0.000 0.000 2.104 97 D HA -0.200 4.425 4.640 -0.024 0.000 0.194 97 D C 2.283 178.692 176.300 0.182 0.000 0.994 97 D CA 1.465 55.569 54.000 0.173 0.000 0.830 97 D CB 0.020 40.914 40.800 0.156 0.000 0.959 97 D HN 0.319 nan 8.370 nan 0.000 0.452 98 L N 0.222 121.488 121.223 0.072 0.000 2.131 98 L HA -0.108 4.217 4.340 -0.024 0.000 0.210 98 L C 2.945 179.850 176.870 0.059 0.000 1.092 98 L CA 0.783 55.670 54.840 0.079 0.000 0.759 98 L CB -0.297 41.789 42.059 0.046 0.000 0.903 98 L HN -0.015 nan 8.230 nan 0.000 0.435 99 R N -0.937 119.564 120.500 0.003 0.000 2.081 99 R HA -0.143 4.183 4.340 -0.024 0.000 0.235 99 R C 2.415 178.760 176.300 0.074 0.000 1.131 99 R CA 1.617 57.720 56.100 0.005 0.000 0.960 99 R CB -0.700 29.528 30.300 -0.120 0.000 0.856 99 R HN 0.394 nan 8.270 nan 0.000 0.436 100 C N 0.112 119.471 119.300 0.099 0.000 2.429 100 C HA -0.057 4.388 4.460 -0.024 0.000 0.277 100 C C 2.728 177.625 174.990 -0.156 0.000 1.262 100 C CA 0.400 59.483 59.018 0.109 0.000 1.733 100 C CB -0.625 27.196 27.740 0.136 0.000 2.010 100 C HN 0.294 nan 8.230 nan 0.000 0.483 101 V N 1.908 121.802 119.914 -0.034 0.000 2.287 101 V HA -0.230 3.876 4.120 -0.024 0.000 0.248 101 V C 2.248 178.297 176.094 -0.075 0.000 1.053 101 V CA 2.133 64.424 62.300 -0.015 0.000 1.027 101 V CB -0.669 31.260 31.823 0.176 0.000 0.646 101 V HN 0.540 nan 8.190 nan 0.000 0.447 102 N N -0.069 118.612 118.700 -0.032 0.000 2.084 102 N HA -0.133 4.592 4.740 -0.024 0.000 0.190 102 N C 1.821 177.254 175.510 -0.128 0.000 1.030 102 N CA 1.717 54.735 53.050 -0.053 0.000 0.849 102 N CB -0.369 38.110 38.487 -0.013 0.000 1.012 102 N HN 0.444 nan 8.380 nan 0.000 0.423 103 M N 0.062 119.582 119.600 -0.133 0.000 2.117 103 M HA -0.098 4.368 4.480 -0.024 0.000 0.262 103 M C 2.048 178.087 176.300 -0.435 0.000 1.065 103 M CA 1.072 56.226 55.300 -0.244 0.000 1.114 103 M CB -0.280 32.197 32.600 -0.204 0.000 1.361 103 M HN -0.085 nan 8.290 nan 0.000 0.408 104 V N 0.472 120.082 119.914 -0.506 0.000 2.358 104 V HA -0.196 3.909 4.120 -0.024 0.000 0.246 104 V C 2.709 178.330 176.094 -0.788 0.000 1.047 104 V CA 1.880 63.687 62.300 -0.823 0.000 1.035 104 V CB -1.239 30.005 31.823 -0.965 0.000 0.658 104 V HN 0.497 nan 8.190 nan 0.000 0.452 105 A N 0.412 122.990 122.820 -0.402 0.000 1.908 105 A HA -0.323 3.982 4.320 -0.024 0.000 0.218 105 A C 2.047 179.536 177.584 -0.159 0.000 1.181 105 A CA 2.314 54.255 52.037 -0.161 0.000 0.627 105 A CB -0.758 18.189 19.000 -0.087 0.000 0.818 105 A HN 0.617 nan 8.150 nan 0.000 0.445 106 D N -0.665 119.597 120.400 -0.230 0.000 2.117 106 D HA -0.157 4.468 4.640 -0.024 0.000 0.197 106 D C 1.730 177.834 176.300 -0.327 0.000 0.987 106 D CA 1.322 55.183 54.000 -0.232 0.000 0.829 106 D CB -0.232 40.442 40.800 -0.210 0.000 0.961 106 D HN 0.245 nan 8.370 nan 0.000 0.460 107 L N -0.417 120.560 121.223 -0.410 0.000 2.127 107 L HA -0.077 4.249 4.340 -0.024 0.000 0.211 107 L C 1.150 177.892 176.870 -0.213 0.000 1.089 107 L CA 1.252 55.840 54.840 -0.421 0.000 0.757 107 L CB -0.407 41.302 42.059 -0.583 0.000 0.899 107 L HN 0.251 nan 8.230 nan 0.000 0.434 108 W N -0.615 120.535 121.300 -0.249 0.000 3.388 108 W HA 0.227 4.872 4.660 -0.024 0.000 0.324 108 W C 0.554 177.052 176.519 -0.035 0.000 1.250 108 W CA -0.082 57.124 57.345 -0.232 0.000 1.809 108 W CB -1.423 27.908 29.460 -0.215 0.000 1.083 108 W HN 0.429 nan 8.180 nan 0.000 0.685 109 H N -1.489 117.628 119.070 0.079 0.000 2.862 109 H HA -0.096 4.445 4.556 -0.024 0.000 0.290 109 H C 0.902 176.282 175.328 0.087 0.000 1.211 109 H CA 0.456 56.522 56.048 0.030 0.000 1.140 109 H CB -1.531 28.199 29.762 -0.054 0.000 1.341 109 H HN 0.072 nan 8.280 nan 0.000 0.392 110 A N 0.553 123.456 122.820 0.139 0.000 2.445 110 A HA 0.424 4.729 4.320 -0.024 0.000 0.242 110 A C -1.631 175.870 177.584 -0.138 0.000 1.075 110 A CA -1.010 50.897 52.037 -0.217 0.000 0.777 110 A CB 0.255 19.008 19.000 -0.411 0.000 1.013 110 A HN 0.143 nan 8.150 nan 0.000 0.493 111 P HA 0.179 nan 4.420 nan 0.000 0.262 111 P C -0.108 177.145 177.300 -0.077 0.000 1.182 111 P CA 0.648 63.697 63.100 -0.086 0.000 0.761 111 P CB 0.427 32.075 31.700 -0.086 0.000 0.795 112 A N 6.281 129.073 122.820 -0.048 0.000 2.548 112 A HA 0.196 4.501 4.320 -0.024 0.000 0.247 112 A C -1.614 175.949 177.584 -0.036 0.000 1.067 112 A CA -0.745 51.267 52.037 -0.041 0.000 0.757 112 A CB -1.040 17.943 19.000 -0.028 0.000 0.996 112 A HN 0.427 nan 8.150 nan 0.000 0.504 113 P HA 0.088 nan 4.420 nan 0.000 0.271 113 P C 0.416 177.710 177.300 -0.010 0.000 1.233 113 P CA -0.391 62.698 63.100 -0.019 0.000 0.764 113 P CB 1.061 32.755 31.700 -0.011 0.000 0.825 114 K N 4.021 124.416 120.400 -0.008 0.000 2.097 114 K HA -0.153 4.152 4.320 -0.024 0.000 0.206 114 K C 0.875 177.475 176.600 0.000 0.000 1.049 114 K CA 1.593 57.877 56.287 -0.004 0.000 0.933 114 K CB -1.039 31.459 32.500 -0.004 0.000 0.717 114 K HN 0.402 nan 8.250 nan 0.000 0.442 115 N N 0.565 119.267 118.700 0.004 0.000 2.398 115 N HA 0.036 4.762 4.740 -0.024 0.000 0.188 115 N C 1.124 176.641 175.510 0.013 0.000 1.122 115 N CA 0.843 53.898 53.050 0.009 0.000 0.866 115 N CB 0.111 38.606 38.487 0.012 0.000 0.970 115 N HN 0.465 nan 8.380 nan 0.000 0.462 116 G N -0.727 108.079 108.800 0.009 0.000 2.179 116 G HA2 -0.296 3.649 3.960 -0.024 0.000 0.260 116 G HA3 -0.296 3.649 3.960 -0.024 0.000 0.260 116 G C -0.238 174.673 174.900 0.018 0.000 0.977 116 G CA 0.415 45.522 45.100 0.012 0.000 0.641 116 G HN 0.667 nan 8.290 nan 0.000 0.533 117 Q N 0.404 120.218 119.800 0.023 0.000 2.290 117 Q HA 0.768 5.093 4.340 -0.024 0.000 0.269 117 Q C 0.154 176.176 176.000 0.038 0.000 1.016 117 Q CA 0.373 56.198 55.803 0.036 0.000 0.754 117 Q CB 1.271 30.040 28.738 0.051 0.000 1.247 117 Q HN 1.154 nan 8.270 nan 0.000 0.451 118 A N 2.785 125.627 122.820 0.036 0.000 2.406 118 A HA 0.496 4.801 4.320 -0.024 0.000 0.243 118 A C -0.497 177.148 177.584 0.102 0.000 1.082 118 A CA -0.384 51.677 52.037 0.041 0.000 0.786 118 A CB 0.549 19.559 19.000 0.015 0.000 1.029 118 A HN 0.586 nan 8.150 nan 0.000 0.495 119 V N 1.707 121.701 119.914 0.134 0.000 2.385 119 V HA 0.645 4.750 4.120 -0.024 0.000 0.269 119 V C 0.824 177.174 176.094 0.427 0.000 1.043 119 V CA 0.918 63.358 62.300 0.233 0.000 0.906 119 V CB -0.031 31.917 31.823 0.209 0.000 0.995 119 V HN 1.508 nan 8.190 nan 0.000 0.467 120 G N 3.114 112.204 108.800 0.485 0.000 2.320 120 G HA2 0.559 4.505 3.960 -0.024 0.000 0.296 120 G HA3 0.559 4.505 3.960 -0.024 0.000 0.296 120 G C -1.011 174.222 174.900 0.556 0.000 1.306 120 G CA 0.137 45.616 45.100 0.631 0.000 0.836 120 G HN 0.755 nan 8.290 nan 0.000 0.517 121 T N -0.690 114.205 114.554 0.569 0.000 2.840 121 T HA 0.506 4.842 4.350 -0.024 0.000 0.317 121 T C -1.266 173.690 174.700 0.427 0.000 1.401 121 T CA -0.601 61.809 62.100 0.515 0.000 1.028 121 T CB 1.716 70.875 68.868 0.485 0.000 1.317 121 T HN 0.841 nan 8.240 nan 0.000 0.495 122 N N 1.291 120.158 118.700 0.279 0.000 2.515 122 N HA 0.550 5.276 4.740 -0.024 0.000 0.279 122 N C -0.417 174.802 175.510 -0.485 0.000 1.164 122 N CA 0.036 52.838 53.050 -0.414 0.000 0.982 122 N CB 1.495 39.660 38.487 -0.537 0.000 1.170 122 N HN 0.893 nan 8.380 nan 0.000 0.474 123 T N -0.383 113.784 114.554 -0.646 0.000 2.812 123 T HA 0.368 4.703 4.350 -0.024 0.000 0.294 123 T C 1.473 175.843 174.700 -0.549 0.000 1.159 123 T CA -0.793 60.978 62.100 -0.548 0.000 1.008 123 T CB 0.762 69.440 68.868 -0.317 0.000 1.289 123 T HN 0.261 nan 8.240 nan 0.000 0.514 124 I N 0.845 121.169 120.570 -0.410 0.000 2.394 124 I HA 0.203 4.358 4.170 -0.024 0.000 0.251 124 I C 1.430 177.446 176.117 -0.168 0.000 1.136 124 I CA 1.750 62.879 61.300 -0.286 0.000 1.425 124 I CB -1.165 36.715 38.000 -0.199 0.000 1.079 124 I HN 1.024 nan 8.210 nan 0.000 0.425 125 G N -1.673 107.019 108.800 -0.179 0.000 2.489 125 G HA2 0.197 4.142 3.960 -0.024 0.000 0.305 125 G HA3 0.197 4.142 3.960 -0.024 0.000 0.305 125 G C 0.204 175.030 174.900 -0.125 0.000 1.311 125 G CA 0.099 45.123 45.100 -0.127 0.000 0.813 125 G HN -0.137 nan 8.290 nan 0.000 0.480 126 S N -0.504 115.158 115.700 -0.064 0.000 2.402 126 S HA -0.086 4.370 4.470 -0.024 0.000 0.229 126 S C 2.566 177.105 174.600 -0.102 0.000 1.021 126 S CA 1.832 60.011 58.200 -0.036 0.000 0.974 126 S CB -0.218 62.996 63.200 0.023 0.000 0.800 126 S HN 0.697 nan 8.310 nan 0.000 0.484 127 S N 1.393 117.033 115.700 -0.100 0.000 2.351 127 S HA -0.220 4.236 4.470 -0.024 0.000 0.220 127 S C 1.947 176.447 174.600 -0.165 0.000 1.035 127 S CA 1.834 59.944 58.200 -0.150 0.000 1.031 127 S CB -0.441 62.716 63.200 -0.071 0.000 0.928 127 S HN 0.663 nan 8.310 nan 0.000 0.433 128 E N 0.272 120.400 120.200 -0.120 0.000 2.077 128 E HA -0.133 4.202 4.350 -0.024 0.000 0.193 128 E C 2.134 178.628 176.600 -0.177 0.000 0.989 128 E CA 1.076 57.399 56.400 -0.127 0.000 0.800 128 E CB -0.454 29.163 29.700 -0.139 0.000 0.746 128 E HN 0.587 nan 8.360 nan 0.000 0.452 129 A N 0.578 123.305 122.820 -0.155 0.000 1.883 129 A HA -0.230 4.075 4.320 -0.024 0.000 0.217 129 A C 2.507 179.987 177.584 -0.173 0.000 1.186 129 A CA 1.599 53.568 52.037 -0.114 0.000 0.624 129 A CB -1.048 17.939 19.000 -0.021 0.000 0.822 129 A HN 0.551 nan 8.150 nan 0.000 0.444 130 C N -1.341 117.793 119.300 -0.277 0.000 2.425 130 C HA -0.071 4.375 4.460 -0.024 0.000 0.277 130 C C 2.854 177.379 174.990 -0.776 0.000 1.280 130 C CA 1.374 60.044 59.018 -0.580 0.000 1.744 130 C CB -1.273 25.871 27.740 -0.993 0.000 1.989 130 C HN 0.660 nan 8.230 nan 0.000 0.491 131 M N 0.069 119.339 119.600 -0.549 0.000 2.132 131 M HA -0.101 4.365 4.480 -0.024 0.000 0.263 131 M C 2.058 178.115 176.300 -0.404 0.000 1.065 131 M CA 1.663 56.691 55.300 -0.452 0.000 1.122 131 M CB -0.295 32.233 32.600 -0.120 0.000 1.365 131 M HN 0.361 nan 8.290 nan 0.000 0.411 132 L N -1.058 119.989 121.223 -0.293 0.000 2.046 132 L HA -0.116 4.209 4.340 -0.024 0.000 0.208 132 L C 2.620 179.596 176.870 0.177 0.000 1.077 132 L CA 1.352 56.072 54.840 -0.200 0.000 0.747 132 L CB -1.404 40.458 42.059 -0.328 0.000 0.896 132 L HN 0.411 nan 8.230 nan 0.000 0.432 133 G N -0.185 108.597 108.800 -0.030 0.000 2.418 133 G HA2 -0.185 3.760 3.960 -0.024 0.000 0.217 133 G HA3 -0.185 3.760 3.960 -0.024 0.000 0.217 133 G C 1.582 176.413 174.900 -0.114 0.000 1.158 133 G CA 0.765 45.831 45.100 -0.057 0.000 0.771 133 G HN 0.485 nan 8.290 nan 0.000 0.545 134 G N 0.519 109.066 108.800 -0.420 0.000 2.402 134 G HA2 -0.154 3.792 3.960 -0.024 0.000 0.216 134 G HA3 -0.154 3.792 3.960 -0.024 0.000 0.216 134 G C 1.878 176.775 174.900 -0.005 0.000 1.162 134 G CA 0.846 45.592 45.100 -0.589 0.000 0.777 134 G HN 0.386 nan 8.290 nan 0.000 0.539 135 M N 0.753 120.373 119.600 0.034 0.000 2.117 135 M HA -0.051 4.415 4.480 -0.024 0.000 0.262 135 M C 3.036 179.537 176.300 0.335 0.000 1.065 135 M CA 1.414 56.825 55.300 0.185 0.000 1.114 135 M CB -0.220 32.382 32.600 0.003 0.000 1.361 135 M HN 0.345 nan 8.290 nan 0.000 0.408 136 A N -0.019 122.992 122.820 0.318 0.000 1.933 136 A HA -0.165 4.141 4.320 -0.024 0.000 0.218 136 A C 2.097 179.909 177.584 0.379 0.000 1.175 136 A CA 1.456 53.683 52.037 0.317 0.000 0.628 136 A CB -0.550 18.727 19.000 0.461 0.000 0.814 136 A HN 0.449 nan 8.150 nan 0.000 0.444 137 M N -0.968 118.841 119.600 0.348 0.000 2.086 137 M HA -0.154 4.312 4.480 -0.024 0.000 0.261 137 M C 2.330 178.864 176.300 0.390 0.000 1.067 137 M CA 1.976 57.466 55.300 0.317 0.000 1.116 137 M CB -0.289 32.437 32.600 0.209 0.000 1.348 137 M HN 0.475 nan 8.290 nan 0.000 0.407 138 K N -0.128 120.544 120.400 0.452 0.000 2.063 138 K HA -0.211 4.095 4.320 -0.024 0.000 0.208 138 K C 1.976 178.903 176.600 0.545 0.000 1.048 138 K CA 1.455 58.047 56.287 0.508 0.000 0.928 138 K CB -0.139 32.691 32.500 0.550 0.000 0.713 138 K HN 0.461 nan 8.250 nan 0.000 0.442 139 W N 1.210 122.661 121.300 0.253 0.000 2.388 139 W HA -0.119 4.526 4.660 -0.024 0.000 0.294 139 W C 2.117 178.731 176.519 0.159 0.000 1.212 139 W CA 0.852 58.306 57.345 0.182 0.000 1.271 139 W CB -0.034 29.490 29.460 0.108 0.000 1.126 139 W HN 0.189 nan 8.180 nan 0.000 0.535 140 R N -0.933 119.803 120.500 0.393 0.000 2.075 140 R HA -0.214 4.111 4.340 -0.024 0.000 0.232 140 R C 1.964 178.408 176.300 0.240 0.000 1.126 140 R CA 1.919 58.178 56.100 0.266 0.000 0.963 140 R CB -1.220 29.233 30.300 0.254 0.000 0.858 140 R HN 0.194 nan 8.270 nan 0.000 0.435 141 W N 2.178 123.552 121.300 0.123 0.000 2.335 141 W HA -0.177 4.469 4.660 -0.024 0.000 0.311 141 W C 1.991 178.534 176.519 0.040 0.000 1.213 141 W CA 1.331 58.727 57.345 0.084 0.000 1.274 141 W CB -0.171 29.346 29.460 0.096 0.000 1.148 141 W HN -0.120 nan 8.180 nan 0.000 0.498 142 R N 0.226 120.689 120.500 -0.062 0.000 2.083 142 R HA -0.194 4.131 4.340 -0.024 0.000 0.237 142 R C 2.192 178.300 176.300 -0.321 0.000 1.137 142 R CA 2.231 58.104 56.100 -0.377 0.000 0.951 142 R CB -0.520 29.635 30.300 -0.240 0.000 0.851 142 R HN 0.173 nan 8.270 nan 0.000 0.434 143 K N -0.079 120.233 120.400 -0.147 0.000 2.147 143 K HA -0.134 4.171 4.320 -0.024 0.000 0.205 143 K C 2.165 178.692 176.600 -0.122 0.000 1.049 143 K CA 0.995 57.222 56.287 -0.100 0.000 0.936 143 K CB -0.088 32.407 32.500 -0.009 0.000 0.722 143 K HN 0.094 nan 8.250 nan 0.000 0.446 144 R N 0.379 120.796 120.500 -0.138 0.000 2.066 144 R HA -0.051 4.275 4.340 -0.024 0.000 0.232 144 R C 2.080 178.254 176.300 -0.209 0.000 1.131 144 R CA 1.261 57.286 56.100 -0.125 0.000 0.955 144 R CB 0.036 30.298 30.300 -0.064 0.000 0.851 144 R HN 0.111 nan 8.270 nan 0.000 0.432 145 M N 0.552 119.910 119.600 -0.404 0.000 2.117 145 M HA -0.127 4.339 4.480 -0.024 0.000 0.262 145 M C 1.814 177.952 176.300 -0.270 0.000 1.065 145 M CA 1.618 56.667 55.300 -0.417 0.000 1.114 145 M CB -0.835 31.302 32.600 -0.771 0.000 1.361 145 M HN 0.181 nan 8.290 nan 0.000 0.408 146 E N 0.255 120.302 120.200 -0.255 0.000 2.153 146 E HA -0.100 4.236 4.350 -0.024 0.000 0.194 146 E C 2.024 178.554 176.600 -0.116 0.000 0.988 146 E CA 1.204 57.503 56.400 -0.168 0.000 0.811 146 E CB -0.076 29.533 29.700 -0.152 0.000 0.746 146 E HN 0.508 nan 8.360 nan 0.000 0.466 147 A N 0.803 123.557 122.820 -0.109 0.000 2.014 147 A HA 0.051 4.356 4.320 -0.024 0.000 0.218 147 A C 2.186 179.730 177.584 -0.067 0.000 1.163 147 A CA 1.294 53.288 52.037 -0.073 0.000 0.652 147 A CB -0.157 18.808 19.000 -0.058 0.000 0.808 147 A HN 0.263 nan 8.150 nan 0.000 0.449 148 A N -1.813 120.957 122.820 -0.085 0.000 2.195 148 A HA 0.428 4.733 4.320 -0.024 0.000 0.210 148 A C 1.713 179.259 177.584 -0.064 0.000 1.165 148 A CA 1.112 53.108 52.037 -0.067 0.000 0.806 148 A CB -0.713 18.245 19.000 -0.071 0.000 0.847 148 A HN 1.805 nan 8.150 nan 0.000 0.482 149 G N -0.309 108.444 108.800 -0.077 0.000 2.160 149 G HA2 -0.246 3.700 3.960 -0.024 0.000 0.244 149 G HA3 -0.246 3.700 3.960 -0.024 0.000 0.244 149 G C 0.002 174.863 174.900 -0.065 0.000 1.022 149 G CA 0.614 45.675 45.100 -0.065 0.000 0.741 149 G HN 0.596 nan 8.290 nan 0.000 0.508 150 K N 0.165 120.510 120.400 -0.091 0.000 2.208 150 K HA 0.545 4.850 4.320 -0.024 0.000 0.247 150 K C -2.419 174.120 176.600 -0.103 0.000 0.953 150 K CA -2.201 54.040 56.287 -0.076 0.000 0.837 150 K CB 1.604 34.066 32.500 -0.063 0.000 1.131 150 K HN -0.040 nan 8.250 nan 0.000 0.431 151 P HA -0.059 nan 4.420 nan 0.000 0.267 151 P C 0.010 177.274 177.300 -0.060 0.000 1.201 151 P CA 0.142 63.223 63.100 -0.032 0.000 0.775 151 P CB 0.402 32.118 31.700 0.026 0.000 0.854 152 T N -3.631 110.897 114.554 -0.043 0.000 3.339 152 T HA 0.106 4.441 4.350 -0.024 0.000 0.292 152 T C 0.381 175.230 174.700 0.248 0.000 1.012 152 T CA -0.334 61.748 62.100 -0.031 0.000 0.937 152 T CB -0.463 68.259 68.868 -0.244 0.000 1.164 152 T HN 0.377 nan 8.240 nan 0.000 0.509 153 D N 1.063 121.580 120.400 0.196 0.000 2.349 153 D HA 0.069 4.695 4.640 -0.024 0.000 0.214 153 D C 0.521 176.916 176.300 0.159 0.000 1.063 153 D CA -0.275 53.819 54.000 0.156 0.000 0.847 153 D CB 0.223 41.075 40.800 0.086 0.000 0.933 153 D HN 0.373 nan 8.370 nan 0.000 0.513 154 K N 1.654 122.185 120.400 0.219 0.000 3.206 154 K HA 0.253 4.559 4.320 -0.024 0.000 0.180 154 K C -2.660 173.960 176.600 0.034 0.000 1.088 154 K CA -1.265 55.094 56.287 0.120 0.000 0.872 154 K CB 1.844 34.407 32.500 0.106 0.000 0.976 154 K HN 0.125 nan 8.250 nan 0.000 0.564 155 P HA 0.041 nan 4.420 nan 0.000 0.275 155 P C -1.104 176.020 177.300 -0.294 0.000 1.228 155 P CA -0.222 62.563 63.100 -0.526 0.000 0.786 155 P CB 0.835 32.167 31.700 -0.613 0.000 0.927 156 N N 1.452 119.948 118.700 -0.340 0.000 2.455 156 N HA 0.623 5.349 4.740 -0.024 0.000 0.278 156 N C -1.828 173.579 175.510 -0.171 0.000 1.291 156 N CA -0.972 51.973 53.050 -0.175 0.000 0.780 156 N CB 1.129 39.546 38.487 -0.116 0.000 1.520 156 N HN 0.252 nan 8.380 nan 0.000 0.486 157 L N 0.598 121.768 121.223 -0.090 0.000 2.385 157 L HA 0.697 5.022 4.340 -0.024 0.000 0.273 157 L C -1.598 175.204 176.870 -0.112 0.000 0.990 157 L CA -0.806 53.982 54.840 -0.086 0.000 0.821 157 L CB 2.065 44.126 42.059 0.003 0.000 1.279 157 L HN 0.550 nan 8.230 nan 0.000 0.412 158 V N 4.257 124.088 119.914 -0.139 0.000 2.398 158 V HA 0.692 4.797 4.120 -0.024 0.000 0.286 158 V C 0.038 176.030 176.094 -0.171 0.000 1.026 158 V CA -0.282 61.935 62.300 -0.137 0.000 0.868 158 V CB 1.006 32.750 31.823 -0.131 0.000 0.982 158 V HN 1.060 nan 8.190 nan 0.000 0.443 159 C N 2.382 121.589 119.300 -0.155 0.000 3.336 159 C HA 1.000 5.445 4.460 -0.024 0.000 0.339 159 C C 0.596 175.533 174.990 -0.089 0.000 1.468 159 C CA -0.031 58.884 59.018 -0.171 0.000 1.287 159 C CB 1.222 28.795 27.740 -0.279 0.000 1.682 159 C HN 0.966 nan 8.230 nan 0.000 0.451 160 G N -0.364 108.403 108.800 -0.053 0.000 2.849 160 G HA2 0.734 4.680 3.960 -0.024 0.000 0.174 160 G HA3 0.734 4.680 3.960 -0.024 0.000 0.174 160 G C -2.501 172.432 174.900 0.053 0.000 1.370 160 G CA -0.744 44.367 45.100 0.018 0.000 1.040 160 G HN 0.804 nan 8.290 nan 0.000 0.582 161 P HA 0.161 nan 4.420 nan 0.000 0.241 161 P C 0.425 177.922 177.300 0.328 0.000 1.760 161 P CA -0.102 63.105 63.100 0.179 0.000 1.081 161 P CB -0.129 31.676 31.700 0.175 0.000 1.975 162 V N -0.097 119.977 119.914 0.267 0.000 3.133 162 V HA 0.242 4.348 4.120 -0.024 0.000 0.305 162 V C 0.619 176.985 176.094 0.454 0.000 1.084 162 V CA -0.695 61.790 62.300 0.307 0.000 1.089 162 V CB 0.531 32.472 31.823 0.197 0.000 1.073 162 V HN 0.267 nan 8.190 nan 0.000 0.477 163 Q N 0.654 120.679 119.800 0.375 0.000 2.368 163 Q HA 0.177 4.502 4.340 -0.024 0.000 0.237 163 Q C 0.843 177.043 176.000 0.334 0.000 0.987 163 Q CA -0.311 55.632 55.803 0.234 0.000 0.896 163 Q CB 1.253 30.023 28.738 0.053 0.000 1.241 163 Q HN 0.876 nan 8.270 nan 0.000 0.485 164 I N 3.047 123.749 120.570 0.219 0.000 2.381 164 I HA -0.347 3.808 4.170 -0.024 0.000 0.255 164 I C 2.292 178.526 176.117 0.195 0.000 1.140 164 I CA 1.659 63.084 61.300 0.208 0.000 1.404 164 I CB -0.447 37.589 38.000 0.059 0.000 1.075 164 I HN 0.858 nan 8.210 nan 0.000 0.433 165 C N -1.396 117.946 119.300 0.069 0.000 2.410 165 C HA -0.164 4.281 4.460 -0.024 0.000 0.281 165 C C 2.413 177.346 174.990 -0.096 0.000 1.318 165 C CA 0.159 59.137 59.018 -0.067 0.000 1.776 165 C CB -2.275 25.326 27.740 -0.232 0.000 1.942 165 C HN 0.679 nan 8.230 nan 0.000 0.508 166 W N -0.138 121.242 121.300 0.135 0.000 2.518 166 W HA 0.099 4.745 4.660 -0.024 0.000 0.273 166 W C 2.908 179.470 176.519 0.071 0.000 1.247 166 W CA 0.886 58.288 57.345 0.096 0.000 1.288 166 W CB -0.483 28.980 29.460 0.005 0.000 1.107 166 W HN 0.472 nan 8.180 nan 0.000 0.586 167 H N 0.228 119.443 119.070 0.242 0.000 2.428 167 H HA -0.019 4.522 4.556 -0.025 0.000 0.296 167 H C 1.751 177.071 175.328 -0.013 0.000 1.062 167 H CA 1.180 57.300 56.048 0.120 0.000 1.350 167 H CB 0.106 29.911 29.762 0.072 0.000 1.403 167 H HN 0.243 nan 8.280 nan 0.000 0.533 168 K N 0.323 120.745 120.400 0.037 0.000 2.062 168 K HA -0.109 4.196 4.320 -0.024 0.000 0.205 168 K C 2.036 178.465 176.600 -0.285 0.000 1.051 168 K CA 0.864 56.937 56.287 -0.357 0.000 0.941 168 K CB -0.202 32.169 32.500 -0.216 0.000 0.719 168 K HN 0.069 nan 8.250 nan 0.000 0.440 169 F N 2.266 122.225 119.950 0.015 0.000 2.069 169 F HA -0.259 4.254 4.527 -0.025 0.000 0.298 169 F C 2.232 178.228 175.800 0.327 0.000 1.113 169 F CA 1.536 59.718 58.000 0.303 0.000 1.214 169 F CB -0.551 38.542 39.000 0.155 0.000 0.978 169 F HN -0.009 nan 8.300 nan 0.000 0.474 170 A N 0.387 123.291 122.820 0.141 0.000 1.892 170 A HA -0.268 4.037 4.320 -0.024 0.000 0.218 170 A C 2.237 179.785 177.584 -0.060 0.000 1.188 170 A CA 2.192 54.237 52.037 0.015 0.000 0.631 170 A CB -0.865 18.181 19.000 0.076 0.000 0.822 170 A HN 0.457 nan 8.150 nan 0.000 0.447 171 R N -1.277 119.158 120.500 -0.108 0.000 2.066 171 R HA -0.099 4.226 4.340 -0.024 0.000 0.232 171 R C 1.839 178.113 176.300 -0.043 0.000 1.131 171 R CA 1.855 57.886 56.100 -0.114 0.000 0.955 171 R CB -0.906 29.267 30.300 -0.211 0.000 0.851 171 R HN 0.535 nan 8.270 nan 0.000 0.432 172 Y N -1.419 118.827 120.300 -0.090 0.000 2.293 172 Y HA -0.093 4.442 4.550 -0.025 0.000 0.291 172 Y C 1.274 176.882 175.900 -0.485 0.000 1.137 172 Y CA 0.228 58.133 58.100 -0.324 0.000 1.202 172 Y CB -0.359 37.804 38.460 -0.496 0.000 0.990 172 Y HN 0.183 nan 8.280 nan 0.000 0.537 173 W N 0.781 122.014 121.300 -0.110 0.000 2.926 173 W HA 0.184 4.829 4.660 -0.025 0.000 0.419 173 W C -0.358 176.076 176.519 -0.142 0.000 0.993 173 W CA -0.254 56.992 57.345 -0.166 0.000 2.025 173 W CB -0.017 29.190 29.460 -0.423 0.000 1.152 173 W HN 0.101 nan 8.180 nan 0.000 0.659 174 D N 0.810 121.228 120.400 0.031 0.000 2.686 174 D HA -0.156 4.469 4.640 -0.024 0.000 0.235 174 D C -0.214 176.096 176.300 0.016 0.000 1.160 174 D CA 0.845 54.859 54.000 0.024 0.000 0.645 174 D CB -1.565 39.260 40.800 0.042 0.000 1.039 174 D HN -0.111 nan 8.370 nan 0.000 0.423 175 V N 0.428 120.331 119.914 -0.018 0.000 2.483 175 V HA 0.193 4.299 4.120 -0.024 0.000 0.295 175 V C 0.736 176.826 176.094 -0.007 0.000 1.035 175 V CA -0.838 61.452 62.300 -0.018 0.000 0.896 175 V CB 2.155 33.976 31.823 -0.003 0.000 0.986 175 V HN 0.125 nan 8.190 nan 0.000 0.447 176 E N 3.794 123.981 120.200 -0.021 0.000 2.217 176 E HA 0.228 4.564 4.350 -0.024 0.000 0.279 176 E C -0.976 175.613 176.600 -0.018 0.000 1.068 176 E CA -0.667 55.723 56.400 -0.016 0.000 0.882 176 E CB 1.056 30.743 29.700 -0.023 0.000 1.039 176 E HN 0.528 nan 8.360 nan 0.000 0.418 177 L N 5.759 126.975 121.223 -0.012 0.000 2.281 177 L HA 0.236 4.562 4.340 -0.024 0.000 0.285 177 L C -0.297 176.546 176.870 -0.044 0.000 1.074 177 L CA 0.098 54.919 54.840 -0.033 0.000 0.817 177 L CB 0.591 42.608 42.059 -0.070 0.000 1.168 177 L HN 0.522 nan 8.230 nan 0.000 0.434 178 R N 4.657 125.122 120.500 -0.059 0.000 2.666 178 R HA 0.206 4.531 4.340 -0.024 0.000 0.275 178 R C -0.577 175.685 176.300 -0.063 0.000 1.266 178 R CA -0.274 55.794 56.100 -0.054 0.000 1.401 178 R CB 0.463 30.727 30.300 -0.059 0.000 1.145 178 R HN 0.613 nan 8.270 nan 0.000 0.581 179 E N 3.126 123.297 120.200 -0.048 0.000 2.194 179 E HA 0.092 4.427 4.350 -0.024 0.000 0.284 179 E C -0.485 176.100 176.600 -0.026 0.000 1.035 179 E CA -0.810 55.566 56.400 -0.039 0.000 0.836 179 E CB 0.662 30.358 29.700 -0.007 0.000 1.070 179 E HN 0.222 nan 8.360 nan 0.000 0.401 180 I N 8.388 128.938 120.570 -0.033 0.000 2.505 180 I HA 0.101 4.256 4.170 -0.024 0.000 0.287 180 I C -1.833 174.266 176.117 -0.029 0.000 1.104 180 I CA -2.339 58.941 61.300 -0.035 0.000 1.387 180 I CB 0.420 38.397 38.000 -0.039 0.000 1.404 180 I HN 0.479 nan 8.210 nan 0.000 0.528 181 P HA 0.165 nan 4.420 nan 0.000 0.274 181 P C -0.534 176.731 177.300 -0.059 0.000 1.231 181 P CA -0.502 62.575 63.100 -0.038 0.000 0.790 181 P CB 0.715 32.395 31.700 -0.034 0.000 0.951 182 M N 2.442 122.006 119.600 -0.059 0.000 2.240 182 M HA 0.285 4.751 4.480 -0.024 0.000 0.333 182 M C 0.988 177.244 176.300 -0.074 0.000 1.110 182 M CA 0.494 55.752 55.300 -0.071 0.000 1.173 182 M CB 0.331 32.904 32.600 -0.045 0.000 1.458 182 M HN 0.382 nan 8.290 nan 0.000 0.458 183 R N 0.696 121.141 120.500 -0.092 0.000 2.643 183 R HA 0.605 4.931 4.340 -0.024 0.000 0.269 183 R C -3.261 172.999 176.300 -0.068 0.000 1.037 183 R CA -2.070 53.986 56.100 -0.073 0.000 0.894 183 R CB 0.406 30.659 30.300 -0.078 0.000 1.238 183 R HN 0.230 nan 8.270 nan 0.000 0.459 184 P HA -0.051 nan 4.420 nan 0.000 0.261 184 P C 0.695 177.978 177.300 -0.027 0.000 1.165 184 P CA 2.258 65.343 63.100 -0.025 0.000 0.759 184 P CB 0.587 32.276 31.700 -0.018 0.000 0.772 185 G N 2.591 111.389 108.800 -0.003 0.000 2.358 185 G HA2 -0.219 3.726 3.960 -0.024 0.000 0.224 185 G HA3 -0.219 3.726 3.960 -0.024 0.000 0.224 185 G C -0.214 174.688 174.900 0.003 0.000 1.073 185 G CA 0.282 45.389 45.100 0.011 0.000 0.635 185 G HN 0.719 nan 8.290 nan 0.000 0.509 186 Q N 0.143 119.873 119.800 -0.116 0.000 2.589 186 Q HA 0.699 5.024 4.340 -0.024 0.000 0.245 186 Q C -0.239 175.512 176.000 -0.414 0.000 0.931 186 Q CA -0.896 54.675 55.803 -0.387 0.000 0.730 186 Q CB 0.978 29.294 28.738 -0.703 0.000 1.315 186 Q HN 0.344 nan 8.270 nan 0.000 0.469 187 L N 4.382 125.559 121.223 -0.076 0.000 2.955 187 L HA 0.402 4.727 4.340 -0.024 0.000 0.238 187 L C -0.837 176.165 176.870 0.221 0.000 1.359 187 L CA -0.136 54.744 54.840 0.068 0.000 1.214 187 L CB -1.078 41.084 42.059 0.171 0.000 1.600 187 L HN 0.612 nan 8.230 nan 0.000 0.442 188 F N -2.696 117.280 119.950 0.044 0.000 3.052 188 F HA 0.441 4.953 4.527 -0.024 0.000 0.323 188 F C -0.690 175.128 175.800 0.029 0.000 1.178 188 F CA -1.562 56.464 58.000 0.043 0.000 0.892 188 F CB 1.364 40.395 39.000 0.052 0.000 1.416 188 F HN -0.187 nan 8.300 nan 0.000 0.488 189 M N 3.590 123.353 119.600 0.272 0.000 2.077 189 M HA 0.274 4.739 4.480 -0.024 0.000 0.348 189 M C -1.106 175.338 176.300 0.240 0.000 1.252 189 M CA -0.409 54.971 55.300 0.134 0.000 1.096 189 M CB 0.255 32.906 32.600 0.085 0.000 1.568 189 M HN 0.682 nan 8.290 nan 0.000 0.456 190 D N 5.481 125.940 120.400 0.100 0.000 2.294 190 D HA 0.311 4.936 4.640 -0.024 0.000 0.250 190 D C -2.494 173.857 176.300 0.086 0.000 1.058 190 D CA -1.662 52.430 54.000 0.154 0.000 0.950 190 D CB 0.583 41.412 40.800 0.048 0.000 1.158 190 D HN 0.297 nan 8.370 nan 0.000 0.453 191 P HA -0.186 nan 4.420 nan 0.000 0.215 191 P C 1.511 178.815 177.300 0.006 0.000 1.157 191 P CA 1.670 64.797 63.100 0.044 0.000 0.874 191 P CB 0.175 31.911 31.700 0.060 0.000 0.790 192 K N -0.094 120.314 120.400 0.014 0.000 2.020 192 K HA -0.188 4.118 4.320 -0.024 0.000 0.212 192 K C 2.189 178.774 176.600 -0.025 0.000 1.050 192 K CA 1.639 57.925 56.287 -0.002 0.000 0.929 192 K CB -0.200 32.303 32.500 0.005 0.000 0.714 192 K HN -0.051 nan 8.250 nan 0.000 0.443 193 R N 0.092 120.575 120.500 -0.029 0.000 2.148 193 R HA -0.068 4.257 4.340 -0.024 0.000 0.223 193 R C 2.391 178.654 176.300 -0.061 0.000 1.088 193 R CA 1.248 57.322 56.100 -0.043 0.000 0.985 193 R CB -0.200 30.072 30.300 -0.048 0.000 0.880 193 R HN 0.412 nan 8.270 nan 0.000 0.451 194 M N 0.772 120.335 119.600 -0.062 0.000 2.059 194 M HA -0.187 4.279 4.480 -0.024 0.000 0.259 194 M C 1.801 178.003 176.300 -0.162 0.000 1.072 194 M CA 1.766 57.010 55.300 -0.094 0.000 1.117 194 M CB -0.020 32.534 32.600 -0.076 0.000 1.320 194 M HN 0.016 nan 8.290 nan 0.000 0.408 195 I N 1.017 121.476 120.570 -0.186 0.000 2.248 195 I HA -0.286 3.869 4.170 -0.024 0.000 0.248 195 I C 2.297 178.264 176.117 -0.252 0.000 1.107 195 I CA 1.550 62.660 61.300 -0.316 0.000 1.373 195 I CB -1.670 36.209 38.000 -0.202 0.000 1.055 195 I HN 0.429 nan 8.210 nan 0.000 0.418 196 E N 0.385 120.512 120.200 -0.122 0.000 2.338 196 E HA -0.077 4.259 4.350 -0.024 0.000 0.197 196 E C 2.060 178.619 176.600 -0.067 0.000 1.007 196 E CA 1.009 57.370 56.400 -0.065 0.000 0.849 196 E CB 0.115 29.794 29.700 -0.035 0.000 0.774 196 E HN 0.498 nan 8.360 nan 0.000 0.506 197 A N -0.297 122.461 122.820 -0.103 0.000 2.169 197 A HA 0.042 4.348 4.320 -0.024 0.000 0.210 197 A C 1.241 178.765 177.584 -0.100 0.000 1.168 197 A CA -0.171 51.816 52.037 -0.084 0.000 0.813 197 A CB 0.161 19.111 19.000 -0.083 0.000 0.861 197 A HN 0.174 nan 8.150 nan 0.000 0.481 198 C N 1.960 121.147 119.300 -0.188 0.000 2.601 198 C HA 0.555 5.001 4.460 -0.024 0.000 0.409 198 C C 0.094 175.080 174.990 -0.006 0.000 1.293 198 C CA -0.167 58.729 59.018 -0.203 0.000 2.101 198 C CB -0.069 27.347 27.740 -0.539 0.000 2.639 198 C HN 0.762 nan 8.230 nan 0.000 0.592 199 D N -0.216 120.253 120.400 0.116 0.000 2.768 199 D HA 0.143 4.769 4.640 -0.024 0.000 0.327 199 D C 0.405 176.849 176.300 0.239 0.000 1.302 199 D CA -0.697 53.441 54.000 0.230 0.000 0.897 199 D CB 0.096 40.981 40.800 0.143 0.000 1.420 199 D HN 0.604 nan 8.370 nan 0.000 0.494 200 E N -0.601 119.734 120.200 0.225 0.000 2.333 200 E HA -0.164 4.171 4.350 -0.024 0.000 0.198 200 E C 0.361 177.206 176.600 0.409 0.000 1.007 200 E CA 0.809 57.368 56.400 0.264 0.000 0.845 200 E CB -0.440 29.373 29.700 0.189 0.000 0.766 200 E HN 0.268 nan 8.360 nan 0.000 0.507 201 N N 0.710 119.582 118.700 0.287 0.000 2.280 201 N HA 0.012 4.737 4.740 -0.024 0.000 0.192 201 N C -0.393 174.957 175.510 -0.265 0.000 1.109 201 N CA 0.325 53.517 53.050 0.237 0.000 0.855 201 N CB 0.747 39.324 38.487 0.151 0.000 0.974 201 N HN 0.039 nan 8.380 nan 0.000 0.482 202 T N 2.315 116.800 114.554 -0.115 0.000 2.738 202 T HA 0.136 4.471 4.350 -0.024 0.000 0.293 202 T C 1.903 176.416 174.700 -0.312 0.000 0.913 202 T CA -0.285 61.691 62.100 -0.207 0.000 1.103 202 T CB 0.369 69.200 68.868 -0.062 0.000 0.880 202 T HN 0.243 nan 8.240 nan 0.000 0.526 203 I N 0.881 121.150 120.570 -0.501 0.000 2.830 203 I HA 0.355 4.511 4.170 -0.024 0.000 0.263 203 I C 0.941 177.044 176.117 -0.022 0.000 1.230 203 I CA 0.171 61.274 61.300 -0.327 0.000 1.480 203 I CB -0.148 37.703 38.000 -0.249 0.000 1.095 203 I HN 0.658 nan 8.210 nan 0.000 0.455 204 G N 0.045 108.812 108.800 -0.055 0.000 2.320 204 G HA2 0.400 4.346 3.960 -0.024 0.000 0.297 204 G HA3 0.400 4.346 3.960 -0.024 0.000 0.297 204 G C -1.729 173.123 174.900 -0.081 0.000 1.344 204 G CA -0.388 44.701 45.100 -0.019 0.000 0.851 204 G HN -0.050 nan 8.290 nan 0.000 0.567 205 V N -0.304 119.559 119.914 -0.084 0.000 2.604 205 V HA 0.675 4.780 4.120 -0.024 0.000 0.305 205 V C -0.301 175.695 176.094 -0.163 0.000 1.043 205 V CA -0.700 61.523 62.300 -0.130 0.000 0.888 205 V CB 1.828 33.588 31.823 -0.105 0.000 0.995 205 V HN 0.794 nan 8.190 nan 0.000 0.429 206 V N 6.606 126.365 119.914 -0.259 0.000 2.305 206 V HA 0.363 4.468 4.120 -0.024 0.000 0.275 206 V C -2.532 173.410 176.094 -0.254 0.000 1.020 206 V CA -1.669 60.429 62.300 -0.337 0.000 0.811 206 V CB 1.528 32.881 31.823 -0.783 0.000 1.031 206 V HN 0.744 nan 8.190 nan 0.000 0.439 207 P HA 0.327 nan 4.420 nan 0.000 0.280 207 P C -0.228 177.042 177.300 -0.050 0.000 1.244 207 P CA -0.118 62.940 63.100 -0.070 0.000 0.784 207 P CB 0.702 32.377 31.700 -0.041 0.000 0.913 208 T N 3.674 118.226 114.554 -0.003 0.000 2.762 208 T HA 0.239 4.575 4.350 -0.024 0.000 0.303 208 T C -0.263 174.478 174.700 0.068 0.000 0.977 208 T CA -0.005 62.117 62.100 0.037 0.000 0.961 208 T CB -0.536 68.366 68.868 0.057 0.000 0.944 208 T HN 0.170 nan 8.240 nan 0.000 0.481 209 F N 3.727 123.583 119.950 -0.156 0.000 2.659 209 F HA 0.497 5.009 4.527 -0.025 0.000 0.360 209 F C 1.044 176.823 175.800 -0.036 0.000 1.218 209 F CA -0.753 57.096 58.000 -0.252 0.000 1.317 209 F CB -0.534 38.134 39.000 -0.554 0.000 1.697 209 F HN 0.782 nan 8.300 nan 0.000 0.637 210 G N 2.697 111.477 108.800 -0.034 0.000 2.327 210 G HA2 0.009 3.955 3.960 -0.024 0.000 0.234 210 G HA3 0.009 3.955 3.960 -0.024 0.000 0.234 210 G C -1.135 173.743 174.900 -0.035 0.000 1.884 210 G CA -0.814 44.245 45.100 -0.069 0.000 1.132 210 G HN 0.296 nan 8.290 nan 0.000 0.633 211 V N 2.029 121.930 119.914 -0.020 0.000 2.540 211 V HA 0.234 4.340 4.120 -0.024 0.000 0.297 211 V C 2.253 178.350 176.094 0.005 0.000 1.024 211 V CA 1.104 63.425 62.300 0.035 0.000 1.105 211 V CB 0.849 32.753 31.823 0.135 0.000 0.938 211 V HN 1.025 nan 8.190 nan 0.000 0.482 212 T N 2.206 116.644 114.554 -0.193 0.000 2.746 212 T HA -0.239 4.096 4.350 -0.024 0.000 0.267 212 T C 1.458 176.133 174.700 -0.041 0.000 1.039 212 T CA 1.799 63.739 62.100 -0.268 0.000 1.142 212 T CB -0.535 67.895 68.868 -0.729 0.000 0.866 212 T HN 0.592 nan 8.240 nan 0.000 0.444 213 Y N 2.733 123.151 120.300 0.197 0.000 2.274 213 Y HA 0.003 4.538 4.550 -0.024 0.000 0.290 213 Y C 3.107 179.201 175.900 0.323 0.000 1.145 213 Y CA 1.291 59.569 58.100 0.296 0.000 1.203 213 Y CB -0.919 37.692 38.460 0.253 0.000 0.984 213 Y HN 0.568 nan 8.280 nan 0.000 0.533 214 T N -6.100 108.651 114.554 0.328 0.000 2.964 214 T HA 0.470 4.805 4.350 -0.024 0.000 0.249 214 T C 1.833 176.609 174.700 0.126 0.000 1.000 214 T CA 0.478 62.705 62.100 0.211 0.000 0.992 214 T CB 0.298 69.277 68.868 0.186 0.000 1.087 214 T HN 0.408 nan 8.240 nan 0.000 0.489 215 G N 1.845 110.708 108.800 0.105 0.000 2.199 215 G HA2 -0.223 3.722 3.960 -0.024 0.000 0.254 215 G HA3 -0.223 3.722 3.960 -0.024 0.000 0.254 215 G C -0.054 174.750 174.900 -0.160 0.000 0.982 215 G CA -0.066 45.044 45.100 0.016 0.000 0.632 215 G HN 0.626 nan 8.290 nan 0.000 0.529 216 N N 0.003 118.626 118.700 -0.128 0.000 2.515 216 N HA 0.524 5.249 4.740 -0.024 0.000 0.279 216 N C -0.379 174.934 175.510 -0.327 0.000 1.164 216 N CA -0.221 52.676 53.050 -0.254 0.000 0.982 216 N CB 0.501 38.916 38.487 -0.120 0.000 1.170 216 N HN 0.102 nan 8.380 nan 0.000 0.474 217 Y N 0.524 120.519 120.300 -0.508 0.000 2.304 217 Y HA 0.144 4.679 4.550 -0.025 0.000 0.327 217 Y C 1.004 176.448 175.900 -0.761 0.000 1.209 217 Y CA -0.155 57.484 58.100 -0.768 0.000 1.299 217 Y CB 0.560 38.300 38.460 -1.200 0.000 1.249 217 Y HN 0.281 nan 8.280 nan 0.000 0.519 218 E N 2.794 122.823 120.200 -0.285 0.000 2.109 218 E HA 0.237 4.572 4.350 -0.024 0.000 0.278 218 E C -1.382 175.113 176.600 -0.175 0.000 0.954 218 E CA -0.568 55.703 56.400 -0.214 0.000 0.779 218 E CB 0.624 30.316 29.700 -0.014 0.000 1.093 218 E HN 0.347 nan 8.360 nan 0.000 0.401 219 F N 4.543 124.521 119.950 0.046 0.000 2.444 219 F HA 0.182 4.694 4.527 -0.024 0.000 0.360 219 F C -1.419 174.402 175.800 0.035 0.000 1.106 219 F CA -2.110 55.934 58.000 0.072 0.000 1.170 219 F CB 0.713 39.734 39.000 0.035 0.000 1.113 219 F HN 0.429 nan 8.300 nan 0.000 0.521 220 P HA -0.207 nan 4.420 nan 0.000 0.218 220 P C 1.658 179.017 177.300 0.098 0.000 1.149 220 P CA 1.023 64.165 63.100 0.070 0.000 0.817 220 P CB 0.191 31.873 31.700 -0.031 0.000 0.785 221 Q N 0.067 119.919 119.800 0.087 0.000 2.014 221 Q HA -0.174 4.151 4.340 -0.024 0.000 0.207 221 Q C -0.666 175.383 176.000 0.083 0.000 0.993 221 Q CA 3.030 58.858 55.803 0.043 0.000 0.850 221 Q CB -1.777 26.958 28.738 -0.005 0.000 0.916 221 Q HN 0.213 nan 8.270 nan 0.000 0.417 222 P HA -0.121 nan 4.420 nan 0.000 0.218 222 P C 0.742 178.100 177.300 0.096 0.000 1.149 222 P CA 1.129 64.280 63.100 0.085 0.000 0.817 222 P CB -0.013 31.741 31.700 0.091 0.000 0.785 223 L N -1.753 119.533 121.223 0.105 0.000 2.072 223 L HA -0.163 4.162 4.340 -0.024 0.000 0.205 223 L C 2.725 179.638 176.870 0.072 0.000 1.079 223 L CA 1.256 56.141 54.840 0.074 0.000 0.752 223 L CB -1.221 40.875 42.059 0.061 0.000 0.906 223 L HN 0.139 nan 8.230 nan 0.000 0.436 224 H N 0.852 119.926 119.070 0.007 0.000 2.353 224 H HA -0.184 4.358 4.556 -0.025 0.000 0.300 224 H C 1.645 176.983 175.328 0.017 0.000 1.090 224 H CA 1.912 57.961 56.048 0.002 0.000 1.327 224 H CB 0.111 29.863 29.762 -0.018 0.000 1.383 224 H HN 0.320 nan 8.280 nan 0.000 0.508 225 D N 0.563 121.089 120.400 0.210 0.000 2.104 225 D HA -0.134 4.492 4.640 -0.024 0.000 0.194 225 D C 2.259 178.612 176.300 0.089 0.000 0.994 225 D CA 1.392 55.478 54.000 0.144 0.000 0.830 225 D CB -0.521 40.335 40.800 0.094 0.000 0.959 225 D HN 0.475 nan 8.370 nan 0.000 0.452 226 A N 0.803 123.663 122.820 0.067 0.000 1.902 226 A HA -0.131 4.174 4.320 -0.024 0.000 0.217 226 A C 2.448 180.069 177.584 0.061 0.000 1.181 226 A CA 0.943 53.011 52.037 0.053 0.000 0.623 226 A CB -0.777 18.237 19.000 0.024 0.000 0.818 226 A HN 0.213 nan 8.150 nan 0.000 0.443 227 L N -0.624 120.608 121.223 0.014 0.000 2.141 227 L HA -0.170 4.155 4.340 -0.024 0.000 0.209 227 L C 2.024 178.935 176.870 0.069 0.000 1.094 227 L CA 1.220 56.075 54.840 0.026 0.000 0.763 227 L CB -0.644 41.362 42.059 -0.089 0.000 0.908 227 L HN 0.316 nan 8.230 nan 0.000 0.437 228 D N 0.291 120.704 120.400 0.021 0.000 2.097 228 D HA -0.211 4.414 4.640 -0.024 0.000 0.195 228 D C 2.100 178.445 176.300 0.075 0.000 0.989 228 D CA 1.239 55.265 54.000 0.043 0.000 0.827 228 D CB -0.009 40.833 40.800 0.071 0.000 0.966 228 D HN 0.214 nan 8.370 nan 0.000 0.456 229 K N -0.303 120.153 120.400 0.093 0.000 2.097 229 K HA -0.159 4.147 4.320 -0.024 0.000 0.206 229 K C 2.101 178.780 176.600 0.131 0.000 1.049 229 K CA 0.692 57.036 56.287 0.095 0.000 0.933 229 K CB -0.255 32.301 32.500 0.094 0.000 0.717 229 K HN -0.001 nan 8.250 nan 0.000 0.442 230 F N 2.053 122.004 119.950 0.001 0.000 2.171 230 F HA -0.165 4.347 4.527 -0.024 0.000 0.300 230 F C 2.448 178.251 175.800 0.005 0.000 1.090 230 F CA 1.820 59.822 58.000 0.003 0.000 1.293 230 F CB -0.305 38.694 39.000 -0.001 0.000 1.013 230 F HN 0.177 nan 8.300 nan 0.000 0.486 231 Q N 0.003 119.824 119.800 0.035 0.000 2.079 231 Q HA -0.131 4.194 4.340 -0.024 0.000 0.200 231 Q C 2.263 178.210 176.000 -0.089 0.000 0.974 231 Q CA 1.422 57.187 55.803 -0.064 0.000 0.840 231 Q CB -0.336 28.410 28.738 0.014 0.000 0.898 231 Q HN 0.430 nan 8.270 nan 0.000 0.430 232 A N 0.815 123.613 122.820 -0.036 0.000 1.972 232 A HA -0.189 4.116 4.320 -0.024 0.000 0.219 232 A C 1.493 179.042 177.584 -0.059 0.000 1.169 232 A CA 1.759 53.777 52.037 -0.031 0.000 0.635 232 A CB -0.326 18.675 19.000 0.001 0.000 0.810 232 A HN 0.474 nan 8.150 nan 0.000 0.446 233 D N -1.317 119.031 120.400 -0.088 0.000 2.240 233 D HA -0.038 4.588 4.640 -0.024 0.000 0.206 233 D C 1.967 178.163 176.300 -0.175 0.000 0.963 233 D CA 1.904 55.844 54.000 -0.100 0.000 0.863 233 D CB -0.154 40.611 40.800 -0.058 0.000 0.973 233 D HN 0.625 nan 8.370 nan 0.000 0.501 234 T N -4.182 110.181 114.554 -0.319 0.000 2.959 234 T HA 0.377 4.712 4.350 -0.024 0.000 0.254 234 T C 1.657 176.212 174.700 -0.243 0.000 1.003 234 T CA 0.773 62.666 62.100 -0.345 0.000 0.950 234 T CB 1.048 69.522 68.868 -0.657 0.000 1.090 234 T HN 0.149 nan 8.240 nan 0.000 0.503 235 G N 1.801 110.478 108.800 -0.205 0.000 2.176 235 G HA2 -0.195 3.751 3.960 -0.024 0.000 0.253 235 G HA3 -0.195 3.751 3.960 -0.024 0.000 0.253 235 G C 0.016 174.858 174.900 -0.097 0.000 0.979 235 G CA 0.099 45.130 45.100 -0.115 0.000 0.641 235 G HN 0.675 nan 8.290 nan 0.000 0.530 236 I N 1.640 122.108 120.570 -0.170 0.000 2.337 236 I HA 0.267 4.423 4.170 -0.024 0.000 0.291 236 I C -0.293 175.857 176.117 0.055 0.000 1.046 236 I CA -0.463 60.810 61.300 -0.045 0.000 1.324 236 I CB 1.085 39.063 38.000 -0.037 0.000 1.409 236 I HN -0.021 nan 8.210 nan 0.000 0.494 237 D N 8.538 128.991 120.400 0.089 0.000 2.396 237 D HA 0.422 5.048 4.640 -0.024 0.000 0.225 237 D C -0.519 175.865 176.300 0.139 0.000 1.121 237 D CA -0.202 53.858 54.000 0.100 0.000 0.853 237 D CB 0.689 41.531 40.800 0.070 0.000 1.043 237 D HN 0.299 nan 8.370 nan 0.000 0.500 238 I N 3.130 123.784 120.570 0.140 0.000 2.404 238 I HA 0.258 4.414 4.170 -0.024 0.000 0.293 238 I C 0.361 176.513 176.117 0.058 0.000 0.992 238 I CA -0.855 60.516 61.300 0.119 0.000 1.149 238 I CB 1.688 39.754 38.000 0.109 0.000 1.315 238 I HN 0.165 nan 8.210 nan 0.000 0.446 239 D N 5.933 126.378 120.400 0.075 0.000 2.440 239 D HA 0.628 5.253 4.640 -0.024 0.000 0.258 239 D C -0.407 175.915 176.300 0.038 0.000 1.092 239 D CA -0.351 53.685 54.000 0.059 0.000 1.016 239 D CB 1.701 42.570 40.800 0.115 0.000 1.141 239 D HN 0.289 nan 8.370 nan 0.000 0.552 240 M N -0.186 119.437 119.600 0.038 0.000 2.662 240 M HA 0.339 4.805 4.480 -0.024 0.000 0.310 240 M C -0.869 175.459 176.300 0.045 0.000 1.204 240 M CA -0.760 54.546 55.300 0.011 0.000 0.891 240 M CB 2.527 35.110 32.600 -0.028 0.000 1.732 240 M HN 0.315 nan 8.290 nan 0.000 0.467 241 H N 1.597 120.621 119.070 -0.076 0.000 2.823 241 H HA 0.496 5.038 4.556 -0.025 0.000 0.332 241 H C -1.679 173.575 175.328 -0.123 0.000 0.980 241 H CA -0.630 55.374 56.048 -0.074 0.000 1.286 241 H CB 0.996 30.741 29.762 -0.027 0.000 1.541 241 H HN 0.525 nan 8.280 nan 0.000 0.521 242 I N 4.122 124.319 120.570 -0.622 0.000 2.352 242 I HA 0.084 4.239 4.170 -0.024 0.000 0.290 242 I C 0.315 176.204 176.117 -0.379 0.000 1.036 242 I CA -0.321 60.732 61.300 -0.413 0.000 1.336 242 I CB 0.895 38.667 38.000 -0.380 0.000 1.407 242 I HN 0.741 nan 8.210 nan 0.000 0.497 243 D N 6.630 126.991 120.400 -0.064 0.000 2.494 243 D HA 0.315 4.940 4.640 -0.024 0.000 0.217 243 D C 0.389 176.712 176.300 0.037 0.000 1.153 243 D CA -0.220 53.859 54.000 0.133 0.000 0.954 243 D CB 0.781 41.786 40.800 0.341 0.000 1.034 243 D HN 0.607 nan 8.370 nan 0.000 0.518 244 A N 3.234 126.019 122.820 -0.059 0.000 2.833 244 A HA 0.506 4.811 4.320 -0.024 0.000 0.293 244 A C 1.806 179.413 177.584 0.038 0.000 1.338 244 A CA 0.284 52.269 52.037 -0.087 0.000 0.959 244 A CB -0.162 18.618 19.000 -0.366 0.000 1.094 244 A HN 0.542 nan 8.150 nan 0.000 0.569 245 A N 0.744 123.628 122.820 0.106 0.000 1.909 245 A HA -0.258 4.048 4.320 -0.024 0.000 0.221 245 A C 2.490 180.243 177.584 0.281 0.000 1.223 245 A CA 2.890 55.030 52.037 0.172 0.000 0.658 245 A CB -0.707 18.348 19.000 0.091 0.000 0.831 245 A HN 1.143 nan 8.150 nan 0.000 0.462 246 S N -1.989 113.860 115.700 0.249 0.000 2.517 246 S HA 0.253 4.708 4.470 -0.024 0.000 0.228 246 S C 2.136 176.909 174.600 0.287 0.000 1.060 246 S CA 0.940 59.400 58.200 0.434 0.000 0.937 246 S CB -1.174 62.292 63.200 0.445 0.000 0.840 246 S HN 0.809 nan 8.310 nan 0.000 0.546 247 G N 1.610 110.448 108.800 0.063 0.000 2.485 247 G HA2 0.019 3.965 3.960 -0.024 0.000 0.221 247 G HA3 0.019 3.965 3.960 -0.024 0.000 0.221 247 G C 1.390 176.190 174.900 -0.167 0.000 1.115 247 G CA 0.769 45.785 45.100 -0.139 0.000 0.751 247 G HN 0.678 nan 8.290 nan 0.000 0.567 248 G N 0.114 108.838 108.800 -0.127 0.000 2.450 248 G HA2 -0.115 3.830 3.960 -0.024 0.000 0.220 248 G HA3 -0.115 3.830 3.960 -0.024 0.000 0.220 248 G C 0.960 175.866 174.900 0.010 0.000 1.130 248 G CA 0.424 45.429 45.100 -0.160 0.000 0.760 248 G HN 0.390 nan 8.290 nan 0.000 0.557 249 F N -0.285 119.943 119.950 0.464 0.000 2.772 249 F HA 0.515 5.029 4.527 -0.022 0.000 0.302 249 F C 1.311 177.478 175.800 0.612 0.000 1.136 249 F CA -0.343 58.004 58.000 0.578 0.000 1.322 249 F CB 0.463 39.874 39.000 0.684 0.000 0.967 249 F HN -0.015 nan 8.300 nan 0.000 0.513 250 L N -1.384 120.113 121.223 0.458 0.000 2.862 250 L HA 0.312 4.637 4.340 -0.024 0.000 0.169 250 L C 2.450 179.504 176.870 0.307 0.000 1.164 250 L CA 0.720 55.804 54.840 0.408 0.000 0.858 250 L CB -0.984 41.183 42.059 0.180 0.000 1.329 250 L HN -0.016 nan 8.230 nan 0.000 0.514 251 A N 1.069 123.983 122.820 0.155 0.000 1.927 251 A HA -0.172 4.133 4.320 -0.024 0.000 0.220 251 A C -0.410 177.278 177.584 0.173 0.000 1.185 251 A CA 2.302 54.423 52.037 0.139 0.000 0.639 251 A CB -1.970 17.025 19.000 -0.007 0.000 0.820 251 A HN 0.279 nan 8.150 nan 0.000 0.451 252 P HA -0.113 nan 4.420 nan 0.000 0.218 252 P C 0.786 177.963 177.300 -0.205 0.000 1.148 252 P CA 1.113 64.147 63.100 -0.111 0.000 0.822 252 P CB -0.101 31.361 31.700 -0.396 0.000 0.784 253 F N -1.557 118.524 119.950 0.219 0.000 2.317 253 F HA 0.016 4.530 4.527 -0.023 0.000 0.290 253 F C 2.030 177.923 175.800 0.155 0.000 1.075 253 F CA 0.673 58.786 58.000 0.188 0.000 1.380 253 F CB -1.248 37.899 39.000 0.245 0.000 1.093 253 F HN -0.235 nan 8.300 nan 0.000 0.524 254 V N -3.220 116.883 119.914 0.314 0.000 3.643 254 V HA 0.656 4.762 4.120 -0.024 0.000 0.280 254 V C 0.618 176.759 176.094 0.079 0.000 1.351 254 V CA 0.450 62.846 62.300 0.160 0.000 1.073 254 V CB -0.187 31.681 31.823 0.074 0.000 0.863 254 V HN 0.123 nan 8.190 nan 0.000 0.436 255 A N 0.491 123.384 122.820 0.121 0.000 3.453 255 A HA 0.689 4.994 4.320 -0.024 0.000 0.262 255 A C -1.740 175.934 177.584 0.150 0.000 1.026 255 A CA -0.588 51.518 52.037 0.115 0.000 0.938 255 A CB 0.426 19.506 19.000 0.134 0.000 1.246 255 A HN 0.319 nan 8.150 nan 0.000 0.546 256 P HA -0.146 nan 4.420 nan 0.000 0.218 256 P C 0.605 177.961 177.300 0.094 0.000 1.148 256 P CA 1.315 64.490 63.100 0.124 0.000 0.822 256 P CB 0.289 32.048 31.700 0.099 0.000 0.784 257 D N -0.741 119.701 120.400 0.070 0.000 2.312 257 D HA -0.023 4.602 4.640 -0.024 0.000 0.211 257 D C 0.875 177.200 176.300 0.040 0.000 0.964 257 D CA 0.458 54.476 54.000 0.030 0.000 0.877 257 D CB -0.430 40.379 40.800 0.015 0.000 0.924 257 D HN 0.245 nan 8.370 nan 0.000 0.515 258 I N 1.699 122.344 120.570 0.125 0.000 2.581 258 I HA -0.068 4.087 4.170 -0.024 0.000 0.285 258 I C 0.166 176.374 176.117 0.152 0.000 1.129 258 I CA -0.126 61.286 61.300 0.187 0.000 1.397 258 I CB 0.849 39.061 38.000 0.353 0.000 1.399 258 I HN -0.328 nan 8.210 nan 0.000 0.537 259 V N 8.361 128.284 119.914 0.015 0.000 2.338 259 V HA 0.041 4.147 4.120 -0.024 0.000 0.255 259 V C 0.641 176.648 176.094 -0.145 0.000 1.082 259 V CA 0.005 62.217 62.300 -0.147 0.000 0.951 259 V CB -0.274 31.445 31.823 -0.172 0.000 1.102 259 V HN 0.922 nan 8.190 nan 0.000 0.489 260 W N 3.285 124.342 121.300 -0.405 0.000 2.592 260 W HA 0.246 4.891 4.660 -0.025 0.000 0.306 260 W C 0.069 176.193 176.519 -0.658 0.000 0.991 260 W CA 0.195 57.168 57.345 -0.620 0.000 1.430 260 W CB -0.124 28.595 29.460 -1.234 0.000 1.017 260 W HN 0.618 nan 8.180 nan 0.000 0.557 261 D N 0.926 120.421 120.400 -1.508 0.000 2.390 261 D HA 0.142 4.768 4.640 -0.024 0.000 0.279 261 D C 0.865 176.671 176.300 -0.822 0.000 1.193 261 D CA -0.351 52.740 54.000 -1.516 0.000 1.112 261 D CB -0.599 39.135 40.800 -1.777 0.000 1.182 261 D HN -0.228 nan 8.370 nan 0.000 0.569 262 F N -0.458 119.222 119.950 -0.449 0.000 2.722 262 F HA 0.145 4.657 4.527 -0.025 0.000 0.298 262 F C 2.250 177.923 175.800 -0.212 0.000 1.175 262 F CA 0.333 58.195 58.000 -0.231 0.000 1.462 262 F CB -0.463 38.472 39.000 -0.108 0.000 1.111 262 F HN 0.027 nan 8.300 nan 0.000 0.592 263 R N -0.153 120.236 120.500 -0.185 0.000 2.237 263 R HA 0.003 4.328 4.340 -0.024 0.000 0.219 263 R C 0.258 176.430 176.300 -0.212 0.000 1.080 263 R CA 0.474 56.443 56.100 -0.218 0.000 0.995 263 R CB -0.173 29.907 30.300 -0.367 0.000 0.875 263 R HN 0.219 nan 8.270 nan 0.000 0.462 264 L N 1.310 122.388 121.223 -0.241 0.000 2.257 264 L HA 0.217 4.543 4.340 -0.024 0.000 0.290 264 L C -1.704 175.143 176.870 -0.038 0.000 1.044 264 L CA -2.070 52.590 54.840 -0.300 0.000 0.810 264 L CB 1.470 43.321 42.059 -0.347 0.000 1.193 264 L HN -0.215 nan 8.230 nan 0.000 0.425 265 P HA -0.189 nan 4.420 nan 0.000 0.216 265 P C 1.181 178.635 177.300 0.255 0.000 1.154 265 P CA 1.532 64.746 63.100 0.190 0.000 0.865 265 P CB 0.144 31.957 31.700 0.189 0.000 0.789 266 R N -1.132 119.618 120.500 0.416 0.000 2.276 266 R HA 0.048 4.373 4.340 -0.024 0.000 0.203 266 R C 0.129 176.507 176.300 0.130 0.000 1.017 266 R CA 0.179 56.362 56.100 0.138 0.000 1.010 266 R CB -0.361 29.830 30.300 -0.182 0.000 0.900 266 R HN 0.085 nan 8.270 nan 0.000 0.469 267 V N 2.392 122.392 119.914 0.143 0.000 2.381 267 V HA -0.002 4.103 4.120 -0.024 0.000 0.257 267 V C 0.698 176.920 176.094 0.213 0.000 1.057 267 V CA 0.551 62.881 62.300 0.050 0.000 1.013 267 V CB 0.994 32.718 31.823 -0.166 0.000 1.069 267 V HN 0.045 nan 8.190 nan 0.000 0.484 268 K N 2.528 123.063 120.400 0.226 0.000 2.356 268 K HA 0.158 4.463 4.320 -0.024 0.000 0.195 268 K C 0.601 177.468 176.600 0.446 0.000 1.037 268 K CA 0.354 56.849 56.287 0.345 0.000 1.014 268 K CB 0.406 33.091 32.500 0.308 0.000 0.815 268 K HN 0.836 nan 8.250 nan 0.000 0.507 269 S N -1.033 114.824 115.700 0.261 0.000 2.552 269 S HA 0.639 5.094 4.470 -0.024 0.000 0.272 269 S C -0.922 173.479 174.600 -0.331 0.000 1.150 269 S CA -1.101 57.137 58.200 0.063 0.000 0.849 269 S CB 1.302 64.436 63.200 -0.111 0.000 1.113 269 S HN -0.038 nan 8.310 nan 0.000 0.458 270 I N 1.718 122.067 120.570 -0.367 0.000 2.722 270 I HA 0.628 4.784 4.170 -0.024 0.000 0.295 270 I C -0.607 175.357 176.117 -0.256 0.000 1.161 270 I CA -0.635 60.295 61.300 -0.616 0.000 1.032 270 I CB 2.660 40.125 38.000 -0.892 0.000 1.244 270 I HN 0.945 nan 8.210 nan 0.000 0.421 271 S N 3.718 119.284 115.700 -0.223 0.000 2.570 271 S HA 0.991 5.447 4.470 -0.024 0.000 0.286 271 S C -0.808 173.879 174.600 0.145 0.000 1.099 271 S CA -0.655 57.623 58.200 0.130 0.000 0.913 271 S CB 2.639 65.980 63.200 0.235 0.000 1.085 271 S HN 0.961 nan 8.310 nan 0.000 0.480 272 A N 1.082 124.133 122.820 0.385 0.000 2.609 272 A HA 0.813 5.119 4.320 -0.024 0.000 0.291 272 A C -0.751 177.125 177.584 0.486 0.000 1.096 272 A CA -0.863 51.430 52.037 0.427 0.000 0.684 272 A CB 1.260 20.576 19.000 0.526 0.000 1.282 272 A HN 0.850 nan 8.150 nan 0.000 0.412 273 S N 0.432 116.387 115.700 0.425 0.000 2.422 273 S HA 0.440 4.895 4.470 -0.024 0.000 0.298 273 S C 1.374 176.139 174.600 0.274 0.000 1.118 273 S CA 0.095 58.395 58.200 0.167 0.000 1.083 273 S CB 1.255 64.504 63.200 0.082 0.000 0.971 273 S HN 1.235 nan 8.310 nan 0.000 0.478 274 G N 2.088 110.952 108.800 0.107 0.000 2.408 274 G HA2 -0.192 3.753 3.960 -0.024 0.000 0.217 274 G HA3 -0.192 3.753 3.960 -0.024 0.000 0.217 274 G C 1.014 175.911 174.900 -0.005 0.000 1.150 274 G CA 0.416 45.552 45.100 0.060 0.000 0.776 274 G HN 0.936 nan 8.290 nan 0.000 0.542 275 H N -0.546 118.552 119.070 0.046 0.000 2.553 275 H HA 0.349 4.890 4.556 -0.025 0.000 0.269 275 H C 1.314 176.648 175.328 0.010 0.000 1.011 275 H CA 0.151 56.201 56.048 0.004 0.000 1.150 275 H CB 0.244 29.986 29.762 -0.033 0.000 1.339 275 H HN 0.251 nan 8.280 nan 0.000 0.604 276 K N 0.474 121.028 120.400 0.257 0.000 4.253 276 K HA 0.158 4.463 4.320 -0.024 0.000 0.209 276 K C 0.720 177.322 176.600 0.003 0.000 1.106 276 K CA -0.557 55.808 56.287 0.131 0.000 1.876 276 K CB 0.036 32.695 32.500 0.264 0.000 2.732 276 K HN 0.012 nan 8.250 nan 0.000 0.648 277 F N 1.452 121.603 119.950 0.336 0.000 2.771 277 F HA 0.015 4.528 4.527 -0.023 0.000 0.299 277 F C 1.847 177.863 175.800 0.360 0.000 1.177 277 F CA 0.595 58.803 58.000 0.348 0.000 1.450 277 F CB -0.408 38.834 39.000 0.404 0.000 1.114 277 F HN 0.491 nan 8.300 nan 0.000 0.587 278 G N -0.533 108.411 108.800 0.239 0.000 2.744 278 G HA2 0.011 3.957 3.960 -0.024 0.000 0.211 278 G HA3 0.011 3.957 3.960 -0.024 0.000 0.211 278 G C 1.153 176.116 174.900 0.104 0.000 1.143 278 G CA 0.207 45.163 45.100 -0.240 0.000 0.788 278 G HN 0.466 nan 8.290 nan 0.000 0.534 279 L N -2.232 119.062 121.223 0.119 0.000 4.696 279 L HA -0.204 4.121 4.340 -0.024 0.000 0.425 279 L C 1.211 178.113 176.870 0.052 0.000 1.115 279 L CA 0.007 54.890 54.840 0.072 0.000 0.996 279 L CB -2.228 39.825 42.059 -0.012 0.000 2.077 279 L HN 0.398 nan 8.230 nan 0.000 0.792 280 A N 0.362 123.208 122.820 0.043 0.000 2.286 280 A HA 0.767 5.073 4.320 -0.024 0.000 0.286 280 A C -1.915 175.689 177.584 0.034 0.000 1.097 280 A CA -1.063 50.990 52.037 0.026 0.000 0.821 280 A CB 0.385 19.393 19.000 0.013 0.000 1.076 280 A HN 0.062 nan 8.150 nan 0.000 0.490 281 P HA 0.176 nan 4.420 nan 0.000 0.274 281 P C -0.336 176.968 177.300 0.006 0.000 1.237 281 P CA -0.245 62.828 63.100 -0.044 0.000 0.793 281 P CB 0.460 32.088 31.700 -0.120 0.000 0.977 282 L N 1.261 122.460 121.223 -0.040 0.000 2.678 282 L HA 0.044 4.370 4.340 -0.024 0.000 0.285 282 L C 1.562 178.429 176.870 -0.004 0.000 1.233 282 L CA 1.617 56.399 54.840 -0.096 0.000 0.920 282 L CB -1.020 40.923 42.059 -0.193 0.000 1.176 282 L HN 0.915 nan 8.230 nan 0.000 0.495 283 G N 2.190 111.105 108.800 0.192 0.000 2.157 283 G HA2 -0.165 3.780 3.960 -0.024 0.000 0.118 283 G HA3 -0.165 3.780 3.960 -0.024 0.000 0.118 283 G C -0.492 174.364 174.900 -0.074 0.000 1.032 283 G CA -0.301 44.820 45.100 0.035 0.000 0.697 283 G HN 0.746 nan 8.290 nan 0.000 0.495 284 C N 0.579 119.847 119.300 -0.054 0.000 2.551 284 C HA 0.922 5.367 4.460 -0.024 0.000 0.332 284 C C 0.563 175.202 174.990 -0.585 0.000 1.139 284 C CA 0.700 59.494 59.018 -0.374 0.000 1.328 284 C CB 0.681 28.263 27.740 -0.263 0.000 1.903 284 C HN 1.456 nan 8.230 nan 0.000 0.459 285 G N 3.383 111.779 108.800 -0.674 0.000 2.694 285 G HA2 0.817 4.762 3.960 -0.024 0.000 0.290 285 G HA3 0.817 4.762 3.960 -0.024 0.000 0.290 285 G C -2.144 172.376 174.900 -0.634 0.000 1.386 285 G CA -0.565 44.245 45.100 -0.483 0.000 0.872 285 G HN 0.748 nan 8.290 nan 0.000 0.475 286 W N -0.852 120.534 121.300 0.142 0.000 3.127 286 W HA 0.612 5.257 4.660 -0.026 0.000 0.330 286 W C -0.937 175.706 176.519 0.207 0.000 1.187 286 W CA -0.918 56.545 57.345 0.196 0.000 1.198 286 W CB 2.597 32.232 29.460 0.292 0.000 1.408 286 W HN 0.436 nan 8.180 nan 0.000 0.529 287 V N 5.369 125.529 119.914 0.410 0.000 2.612 287 V HA 0.613 4.718 4.120 -0.024 0.000 0.301 287 V C -1.498 174.653 176.094 0.093 0.000 1.059 287 V CA -0.734 61.657 62.300 0.152 0.000 0.886 287 V CB 1.093 32.852 31.823 -0.108 0.000 1.007 287 V HN 0.434 nan 8.190 nan 0.000 0.426 288 I N 6.206 126.853 120.570 0.130 0.000 2.569 288 I HA 0.532 4.687 4.170 -0.024 0.000 0.296 288 I C -0.515 175.680 176.117 0.131 0.000 1.028 288 I CA -0.589 60.860 61.300 0.248 0.000 1.082 288 I CB 2.071 40.357 38.000 0.477 0.000 1.264 288 I HN 0.600 nan 8.210 nan 0.000 0.429 289 W N 4.722 126.202 121.300 0.300 0.000 2.570 289 W HA 0.313 4.958 4.660 -0.025 0.000 0.337 289 W C 1.348 177.807 176.519 -0.101 0.000 1.067 289 W CA -0.571 56.904 57.345 0.217 0.000 1.229 289 W CB 1.823 31.387 29.460 0.174 0.000 1.355 289 W HN 0.633 nan 8.180 nan 0.000 0.555 290 R N 0.404 120.900 120.500 -0.007 0.000 2.152 290 R HA -0.134 4.192 4.340 -0.024 0.000 0.232 290 R C -0.401 175.791 176.300 -0.181 0.000 1.117 290 R CA 1.813 57.636 56.100 -0.461 0.000 0.981 290 R CB -0.146 30.038 30.300 -0.193 0.000 0.870 290 R HN 0.439 nan 8.270 nan 0.000 0.451 291 D N -2.465 117.948 120.400 0.021 0.000 2.738 291 D HA 0.032 4.657 4.640 -0.024 0.000 0.308 291 D C -0.267 176.065 176.300 0.054 0.000 1.311 291 D CA -0.817 53.196 54.000 0.022 0.000 0.799 291 D CB 0.300 41.100 40.800 -0.001 0.000 1.332 291 D HN -0.050 nan 8.370 nan 0.000 0.441 292 E N -0.161 120.049 120.200 0.017 0.000 2.130 292 E HA -0.213 4.122 4.350 -0.024 0.000 0.196 292 E C 1.182 177.764 176.600 -0.031 0.000 0.998 292 E CA 1.453 57.843 56.400 -0.017 0.000 0.806 292 E CB -0.005 29.683 29.700 -0.021 0.000 0.738 292 E HN 0.525 nan 8.360 nan 0.000 0.459 293 E N 0.313 120.515 120.200 0.002 0.000 2.160 293 E HA -0.179 4.156 4.350 -0.024 0.000 0.195 293 E C 1.897 178.518 176.600 0.034 0.000 0.991 293 E CA 0.909 57.318 56.400 0.014 0.000 0.810 293 E CB -0.080 29.639 29.700 0.032 0.000 0.742 293 E HN 0.218 nan 8.360 nan 0.000 0.466 294 A N 0.565 123.431 122.820 0.077 0.000 2.168 294 A HA -0.019 4.287 4.320 -0.024 0.000 0.215 294 A C 0.948 178.554 177.584 0.036 0.000 1.152 294 A CA 0.330 52.467 52.037 0.166 0.000 0.716 294 A CB 0.081 19.290 19.000 0.349 0.000 0.794 294 A HN 0.152 nan 8.150 nan 0.000 0.465 295 L N 0.694 121.789 121.223 -0.214 0.000 2.324 295 L HA 0.512 4.837 4.340 -0.024 0.000 0.274 295 L C -2.902 173.751 176.870 -0.361 0.000 1.012 295 L CA -2.600 51.913 54.840 -0.546 0.000 0.859 295 L CB 1.194 42.656 42.059 -0.994 0.000 1.224 295 L HN -0.167 nan 8.230 nan 0.000 0.429 296 P HA 0.030 nan 4.420 nan 0.000 0.260 296 P C 0.180 177.305 177.300 -0.291 0.000 1.185 296 P CA 0.110 63.105 63.100 -0.175 0.000 0.763 296 P CB 0.495 32.166 31.700 -0.049 0.000 0.776 297 Q N 2.954 122.638 119.800 -0.194 0.000 2.226 297 Q HA -0.179 4.146 4.340 -0.024 0.000 0.204 297 Q C 1.556 177.419 176.000 -0.228 0.000 0.975 297 Q CA 1.329 57.008 55.803 -0.206 0.000 0.866 297 Q CB -0.067 28.593 28.738 -0.130 0.000 0.915 297 Q HN 0.630 nan 8.270 nan 0.000 0.440 298 E N 0.025 120.119 120.200 -0.176 0.000 2.472 298 E HA -0.119 4.216 4.350 -0.024 0.000 0.200 298 E C 1.529 177.959 176.600 -0.283 0.000 1.046 298 E CA 0.510 56.815 56.400 -0.157 0.000 0.871 298 E CB -0.190 29.539 29.700 0.048 0.000 0.806 298 E HN 0.373 nan 8.360 nan 0.000 0.533 299 L N 0.877 121.820 121.223 -0.467 0.000 2.585 299 L HA 0.165 4.490 4.340 -0.024 0.000 0.226 299 L C 0.431 177.047 176.870 -0.423 0.000 1.113 299 L CA -0.127 54.351 54.840 -0.603 0.000 0.876 299 L CB 0.734 42.094 42.059 -1.166 0.000 1.072 299 L HN -0.117 nan 8.230 nan 0.000 0.468 300 V N 0.038 119.748 119.914 -0.341 0.000 2.472 300 V HA 0.269 4.374 4.120 -0.024 0.000 0.290 300 V C -0.604 175.485 176.094 -0.007 0.000 1.037 300 V CA -0.362 61.883 62.300 -0.093 0.000 0.908 300 V CB 1.540 33.264 31.823 -0.164 0.000 0.985 300 V HN -0.076 nan 8.190 nan 0.000 0.454 301 F N 2.946 122.909 119.950 0.023 0.000 2.347 301 F HA 0.435 4.948 4.527 -0.024 0.000 0.366 301 F C 0.723 176.552 175.800 0.049 0.000 1.107 301 F CA -0.710 57.318 58.000 0.048 0.000 1.058 301 F CB 0.721 39.779 39.000 0.096 0.000 1.236 301 F HN 0.472 nan 8.300 nan 0.000 0.456 302 N N 1.988 120.761 118.700 0.120 0.000 2.508 302 N HA 0.525 5.250 4.740 -0.024 0.000 0.264 302 N C -0.933 174.647 175.510 0.116 0.000 1.216 302 N CA -0.384 52.720 53.050 0.090 0.000 0.943 302 N CB 1.349 39.858 38.487 0.038 0.000 1.113 302 N HN 0.359 nan 8.380 nan 0.000 0.447 303 V N -1.565 118.405 119.914 0.094 0.000 3.007 303 V HA 0.423 4.528 4.120 -0.024 0.000 0.311 303 V C -0.841 175.310 176.094 0.094 0.000 1.120 303 V CA -1.225 61.131 62.300 0.095 0.000 0.980 303 V CB 1.969 33.838 31.823 0.077 0.000 1.033 303 V HN 0.411 nan 8.190 nan 0.000 0.429 304 D N 2.128 122.586 120.400 0.097 0.000 2.425 304 D HA 0.382 5.008 4.640 -0.024 0.000 0.247 304 D C -1.034 175.376 176.300 0.183 0.000 1.147 304 D CA 0.976 55.040 54.000 0.107 0.000 0.879 304 D CB 0.562 41.408 40.800 0.077 0.000 1.179 304 D HN 0.736 nan 8.370 nan 0.000 0.456 305 Y N 2.626 122.923 120.300 -0.006 0.000 2.298 305 Y HA 0.207 4.742 4.550 -0.025 0.000 0.322 305 Y C -0.465 175.426 175.900 -0.014 0.000 1.138 305 Y CA -1.198 56.892 58.100 -0.017 0.000 1.127 305 Y CB 0.491 38.937 38.460 -0.023 0.000 1.178 305 Y HN 0.388 nan 8.280 nan 0.000 0.428 306 L N 6.514 127.504 121.223 -0.389 0.000 3.889 306 L HA -0.312 4.014 4.340 -0.024 0.000 0.559 306 L C 1.277 178.023 176.870 -0.206 0.000 1.138 306 L CA 1.383 55.996 54.840 -0.379 0.000 0.801 306 L CB -1.268 40.407 42.059 -0.640 0.000 1.241 306 L HN 1.163 nan 8.230 nan 0.000 0.787 307 G N -0.509 108.227 108.800 -0.107 0.000 2.196 307 G HA2 -0.239 3.706 3.960 -0.024 0.000 0.268 307 G HA3 -0.239 3.706 3.960 -0.024 0.000 0.268 307 G C 0.627 175.503 174.900 -0.039 0.000 0.975 307 G CA 0.380 45.442 45.100 -0.062 0.000 0.648 307 G HN 1.195 nan 8.290 nan 0.000 0.538 308 G N -1.735 107.044 108.800 -0.035 0.000 3.247 308 G HA2 0.686 4.631 3.960 -0.024 0.000 0.199 308 G HA3 0.686 4.631 3.960 -0.024 0.000 0.199 308 G C -0.812 174.123 174.900 0.058 0.000 1.172 308 G CA -0.108 44.996 45.100 0.008 0.000 0.844 308 G HN 0.501 nan 8.290 nan 0.000 0.619 309 Q N -0.632 119.217 119.800 0.082 0.000 2.345 309 Q HA 0.524 4.849 4.340 -0.024 0.000 0.275 309 Q C -1.623 174.447 176.000 0.116 0.000 1.063 309 Q CA -0.551 55.313 55.803 0.100 0.000 0.819 309 Q CB 3.201 31.975 28.738 0.060 0.000 1.356 309 Q HN 0.522 nan 8.270 nan 0.000 0.418 310 I N 0.503 121.138 120.570 0.109 0.000 2.465 310 I HA 0.632 4.787 4.170 -0.024 0.000 0.291 310 I C -0.340 175.799 176.117 0.035 0.000 1.014 310 I CA -0.564 60.770 61.300 0.057 0.000 1.093 310 I CB 1.467 39.439 38.000 -0.046 0.000 1.267 310 I HN 0.717 nan 8.210 nan 0.000 0.431 311 G N 4.201 113.025 108.800 0.040 0.000 2.390 311 G HA2 0.484 4.430 3.960 -0.024 0.000 0.270 311 G HA3 0.484 4.430 3.960 -0.024 0.000 0.270 311 G C -0.365 174.590 174.900 0.091 0.000 1.211 311 G CA -0.158 44.976 45.100 0.057 0.000 0.842 311 G HN 0.689 nan 8.290 nan 0.000 0.519 312 T N -0.970 113.676 114.554 0.154 0.000 2.863 312 T HA 0.660 4.995 4.350 -0.024 0.000 0.285 312 T C -1.328 173.590 174.700 0.364 0.000 1.009 312 T CA -0.851 61.379 62.100 0.216 0.000 0.989 312 T CB 1.824 70.792 68.868 0.167 0.000 1.004 312 T HN 0.459 nan 8.240 nan 0.000 0.455 313 F N 2.604 122.660 119.950 0.176 0.000 2.902 313 F HA 0.758 5.270 4.527 -0.024 0.000 0.368 313 F C -0.920 174.997 175.800 0.195 0.000 1.202 313 F CA -1.265 56.830 58.000 0.159 0.000 1.109 313 F CB 0.721 39.768 39.000 0.078 0.000 1.418 313 F HN 1.167 nan 8.300 nan 0.000 0.527 314 A N 5.629 128.521 122.820 0.120 0.000 2.606 314 A HA 0.656 4.962 4.320 -0.024 0.000 0.293 314 A C -0.314 177.263 177.584 -0.011 0.000 1.082 314 A CA -0.586 51.438 52.037 -0.021 0.000 0.685 314 A CB 0.979 20.055 19.000 0.127 0.000 1.284 314 A HN 0.569 nan 8.150 nan 0.000 0.408 315 I N 0.288 120.830 120.570 -0.047 0.000 2.731 315 I HA 0.007 4.162 4.170 -0.024 0.000 0.260 315 I C 0.609 176.746 176.117 0.033 0.000 1.138 315 I CA 0.313 61.620 61.300 0.013 0.000 1.461 315 I CB -0.030 37.987 38.000 0.028 0.000 1.128 315 I HN 0.557 nan 8.210 nan 0.000 0.438 316 N N 0.273 118.978 118.700 0.008 0.000 2.463 316 N HA 0.175 4.900 4.740 -0.024 0.000 0.270 316 N C -0.052 175.551 175.510 0.154 0.000 1.205 316 N CA -0.096 52.977 53.050 0.038 0.000 0.974 316 N CB 1.817 40.271 38.487 -0.055 0.000 1.197 316 N HN -0.064 nan 8.380 nan 0.000 0.504 317 F N 0.337 120.294 119.950 0.012 0.000 2.123 317 F HA 0.279 4.792 4.527 -0.024 0.000 0.207 317 F C 0.687 176.543 175.800 0.092 0.000 1.198 317 F CA -0.183 57.852 58.000 0.059 0.000 1.265 317 F CB -0.440 38.573 39.000 0.020 0.000 1.722 317 F HN 0.203 nan 8.300 nan 0.000 0.351 318 S N 2.251 118.026 115.700 0.126 0.000 2.549 318 S HA 0.460 4.915 4.470 -0.024 0.000 0.286 318 S C -0.648 173.961 174.600 0.015 0.000 1.314 318 S CA -0.287 57.925 58.200 0.020 0.000 1.062 318 S CB -0.091 63.173 63.200 0.106 0.000 0.865 318 S HN 0.492 nan 8.310 nan 0.000 0.498 319 R N 1.147 121.640 120.500 -0.012 0.000 2.709 319 R HA 0.428 4.753 4.340 -0.024 0.000 0.270 319 R C -3.763 172.509 176.300 -0.046 0.000 1.038 319 R CA -2.016 54.055 56.100 -0.048 0.000 0.872 319 R CB 0.020 30.251 30.300 -0.116 0.000 1.259 319 R HN 0.233 nan 8.270 nan 0.000 0.473 320 P HA 0.077 nan 4.420 nan 0.000 0.268 320 P C -0.182 177.092 177.300 -0.044 0.000 1.205 320 P CA 0.041 63.097 63.100 -0.075 0.000 0.771 320 P CB 1.040 32.692 31.700 -0.080 0.000 0.858 321 A N 3.122 125.929 122.820 -0.022 0.000 2.308 321 A HA 0.217 4.522 4.320 -0.024 0.000 0.217 321 A C 2.130 179.730 177.584 0.027 0.000 1.216 321 A CA 0.919 52.996 52.037 0.066 0.000 0.864 321 A CB -1.038 17.987 19.000 0.041 0.000 0.902 321 A HN 0.597 nan 8.150 nan 0.000 0.499 322 G N 0.119 108.907 108.800 -0.022 0.000 2.440 322 G HA2 -0.263 3.683 3.960 -0.024 0.000 0.218 322 G HA3 -0.263 3.683 3.960 -0.024 0.000 0.218 322 G C 1.438 176.322 174.900 -0.026 0.000 1.154 322 G CA 1.249 46.333 45.100 -0.026 0.000 0.767 322 G HN 0.543 nan 8.290 nan 0.000 0.552 323 Q N -0.384 119.385 119.800 -0.052 0.000 2.119 323 Q HA 0.040 4.366 4.340 -0.024 0.000 0.201 323 Q C 2.626 178.614 176.000 -0.021 0.000 0.972 323 Q CA 1.048 56.815 55.803 -0.059 0.000 0.847 323 Q CB -0.546 28.129 28.738 -0.105 0.000 0.903 323 Q HN 0.341 nan 8.270 nan 0.000 0.433 324 V N 0.029 119.946 119.914 0.004 0.000 2.453 324 V HA -0.181 3.924 4.120 -0.024 0.000 0.247 324 V C 1.718 177.904 176.094 0.152 0.000 1.048 324 V CA 1.281 63.644 62.300 0.106 0.000 1.049 324 V CB -0.166 31.769 31.823 0.186 0.000 0.672 324 V HN 0.378 nan 8.190 nan 0.000 0.457 325 I N 0.548 121.191 120.570 0.122 0.000 2.252 325 I HA -0.168 3.987 4.170 -0.024 0.000 0.245 325 I C 2.722 178.940 176.117 0.169 0.000 1.102 325 I CA 1.514 62.907 61.300 0.155 0.000 1.385 325 I CB -0.658 37.404 38.000 0.104 0.000 1.064 325 I HN 0.368 nan 8.210 nan 0.000 0.414 326 A N 0.153 123.027 122.820 0.091 0.000 1.933 326 A HA -0.292 4.013 4.320 -0.024 0.000 0.218 326 A C 2.244 179.897 177.584 0.114 0.000 1.175 326 A CA 1.982 54.074 52.037 0.093 0.000 0.628 326 A CB -0.635 18.369 19.000 0.007 0.000 0.814 326 A HN 0.436 nan 8.150 nan 0.000 0.444 327 Q N -1.530 118.290 119.800 0.034 0.000 2.084 327 Q HA -0.217 4.109 4.340 -0.024 0.000 0.202 327 Q C 1.850 177.643 176.000 -0.345 0.000 0.978 327 Q CA 2.210 57.922 55.803 -0.152 0.000 0.844 327 Q CB -0.582 28.118 28.738 -0.064 0.000 0.898 327 Q HN 0.699 nan 8.270 nan 0.000 0.426 328 Y N -0.291 119.892 120.300 -0.196 0.000 2.181 328 Y HA -0.255 4.279 4.550 -0.026 0.000 0.288 328 Y C 2.007 177.950 175.900 0.072 0.000 1.146 328 Y CA 1.755 59.810 58.100 -0.074 0.000 1.164 328 Y CB -0.759 37.745 38.460 0.073 0.000 0.982 328 Y HN 0.379 nan 8.280 nan 0.000 0.515 329 Y N 1.140 121.421 120.300 -0.033 0.000 2.128 329 Y HA -0.225 4.315 4.550 -0.018 0.000 0.284 329 Y C 2.172 178.053 175.900 -0.031 0.000 1.154 329 Y CA 2.256 60.317 58.100 -0.065 0.000 1.149 329 Y CB -0.457 38.000 38.460 -0.004 0.000 0.976 329 Y HN 0.092 nan 8.280 nan 0.000 0.505 330 E N -0.015 120.084 120.200 -0.169 0.000 2.077 330 E HA -0.173 4.162 4.350 -0.024 0.000 0.193 330 E C 2.159 178.854 176.600 0.158 0.000 0.989 330 E CA 1.147 57.463 56.400 -0.140 0.000 0.800 330 E CB -0.706 29.030 29.700 0.061 0.000 0.746 330 E HN 0.453 nan 8.360 nan 0.000 0.452 331 F N 1.046 121.020 119.950 0.039 0.000 2.069 331 F HA -0.158 4.355 4.527 -0.023 0.000 0.298 331 F C 2.477 178.217 175.800 -0.101 0.000 1.113 331 F CA 0.795 58.813 58.000 0.030 0.000 1.214 331 F CB -1.166 37.825 39.000 -0.015 0.000 0.978 331 F HN -0.005 nan 8.300 nan 0.000 0.474 332 L N -0.811 120.367 121.223 -0.074 0.000 2.056 332 L HA -0.153 4.172 4.340 -0.024 0.000 0.207 332 L C 2.710 179.489 176.870 -0.152 0.000 1.078 332 L CA 1.147 55.883 54.840 -0.174 0.000 0.749 332 L CB -0.609 41.258 42.059 -0.320 0.000 0.901 332 L HN 0.046 nan 8.230 nan 0.000 0.433 333 R N 0.755 121.083 120.500 -0.287 0.000 2.115 333 R HA -0.088 4.237 4.340 -0.024 0.000 0.226 333 R C 1.994 178.203 176.300 -0.153 0.000 1.100 333 R CA 1.324 57.248 56.100 -0.293 0.000 0.980 333 R CB -0.021 29.881 30.300 -0.664 0.000 0.875 333 R HN 0.370 nan 8.270 nan 0.000 0.445 334 L N -0.961 120.207 121.223 -0.091 0.000 2.269 334 L HA 0.223 4.548 4.340 -0.024 0.000 0.200 334 L C 1.242 178.155 176.870 0.073 0.000 1.069 334 L CA 0.553 55.383 54.840 -0.017 0.000 0.804 334 L CB -0.485 41.524 42.059 -0.084 0.000 0.987 334 L HN 0.403 nan 8.230 nan 0.000 0.468 335 G N 0.293 109.180 108.800 0.145 0.000 2.804 335 G HA2 -0.317 3.629 3.960 -0.024 0.000 0.230 335 G HA3 -0.317 3.629 3.960 -0.024 0.000 0.230 335 G C 0.376 175.343 174.900 0.112 0.000 1.386 335 G CA 0.240 45.393 45.100 0.089 0.000 0.875 335 G HN 0.224 nan 8.290 nan 0.000 0.557 336 R N 0.004 120.561 120.500 0.095 0.000 2.120 336 R HA -0.068 4.258 4.340 -0.024 0.000 0.234 336 R C 2.547 178.914 176.300 0.112 0.000 1.123 336 R CA 1.765 57.968 56.100 0.173 0.000 0.975 336 R CB -0.198 30.237 30.300 0.225 0.000 0.866 336 R HN 0.724 nan 8.270 nan 0.000 0.446 337 E N -0.034 120.215 120.200 0.081 0.000 2.047 337 E HA -0.142 4.193 4.350 -0.024 0.000 0.191 337 E C 2.023 178.643 176.600 0.033 0.000 0.987 337 E CA 1.349 57.785 56.400 0.060 0.000 0.799 337 E CB -0.151 29.575 29.700 0.044 0.000 0.752 337 E HN 0.409 nan 8.360 nan 0.000 0.449 338 G N -0.391 108.421 108.800 0.020 0.000 2.418 338 G HA2 -0.260 3.685 3.960 -0.024 0.000 0.217 338 G HA3 -0.260 3.685 3.960 -0.024 0.000 0.217 338 G C 1.212 176.058 174.900 -0.090 0.000 1.158 338 G CA 0.839 45.922 45.100 -0.029 0.000 0.771 338 G HN 0.285 nan 8.290 nan 0.000 0.545 339 Y N 1.296 121.433 120.300 -0.273 0.000 2.242 339 Y HA -0.076 4.460 4.550 -0.023 0.000 0.291 339 Y C 3.336 179.041 175.900 -0.326 0.000 1.137 339 Y CA 1.712 59.526 58.100 -0.477 0.000 1.181 339 Y CB -0.436 37.237 38.460 -1.312 0.000 0.989 339 Y HN 0.138 nan 8.280 nan 0.000 0.527 340 T N -0.219 114.306 114.554 -0.049 0.000 2.746 340 T HA -0.180 4.155 4.350 -0.024 0.000 0.267 340 T C 1.824 176.585 174.700 0.102 0.000 1.039 340 T CA 1.575 63.746 62.100 0.119 0.000 1.142 340 T CB -0.147 68.818 68.868 0.162 0.000 0.866 340 T HN 0.272 nan 8.240 nan 0.000 0.444 341 K N 0.447 120.876 120.400 0.048 0.000 2.025 341 K HA -0.025 4.280 4.320 -0.024 0.000 0.207 341 K C 2.351 178.976 176.600 0.040 0.000 1.049 341 K CA 0.956 57.267 56.287 0.040 0.000 0.933 341 K CB -0.425 32.082 32.500 0.012 0.000 0.714 341 K HN 0.115 nan 8.250 nan 0.000 0.438 342 V N 1.874 121.791 119.914 0.004 0.000 2.343 342 V HA -0.247 3.858 4.120 -0.024 0.000 0.247 342 V C 2.344 178.494 176.094 0.094 0.000 1.051 342 V CA 1.628 63.935 62.300 0.011 0.000 1.036 342 V CB -0.426 31.354 31.823 -0.070 0.000 0.654 342 V HN 0.345 nan 8.190 nan 0.000 0.451 343 Q N -0.165 119.726 119.800 0.152 0.000 2.123 343 Q HA -0.135 4.191 4.340 -0.024 0.000 0.199 343 Q C 2.033 178.223 176.000 0.316 0.000 0.966 343 Q CA 1.402 57.360 55.803 0.258 0.000 0.845 343 Q CB -0.734 28.234 28.738 0.383 0.000 0.907 343 Q HN 0.732 nan 8.270 nan 0.000 0.439 344 N N 0.746 119.604 118.700 0.264 0.000 2.149 344 N HA -0.146 4.579 4.740 -0.024 0.000 0.188 344 N C 1.789 177.414 175.510 0.191 0.000 1.019 344 N CA 0.914 54.111 53.050 0.245 0.000 0.857 344 N CB -0.040 38.532 38.487 0.142 0.000 0.997 344 N HN 0.242 nan 8.380 nan 0.000 0.426 345 A N 0.618 123.512 122.820 0.123 0.000 1.883 345 A HA -0.159 4.146 4.320 -0.024 0.000 0.217 345 A C 2.367 179.998 177.584 0.079 0.000 1.186 345 A CA 1.664 53.744 52.037 0.072 0.000 0.624 345 A CB -0.686 18.335 19.000 0.036 0.000 0.822 345 A HN 0.199 nan 8.150 nan 0.000 0.444 346 S N -1.506 114.247 115.700 0.088 0.000 2.368 346 S HA -0.138 4.318 4.470 -0.024 0.000 0.225 346 S C 1.838 176.438 174.600 0.001 0.000 1.030 346 S CA 1.528 59.756 58.200 0.047 0.000 0.999 346 S CB -0.551 62.665 63.200 0.025 0.000 0.844 346 S HN 0.643 nan 8.310 nan 0.000 0.459 347 Y N 1.875 122.219 120.300 0.074 0.000 2.224 347 Y HA -0.143 4.392 4.550 -0.024 0.000 0.289 347 Y C 2.722 178.647 175.900 0.041 0.000 1.146 347 Y CA 1.352 59.479 58.100 0.044 0.000 1.182 347 Y CB -0.508 37.971 38.460 0.032 0.000 0.983 347 Y HN 0.334 nan 8.280 nan 0.000 0.524 348 Q N -0.100 119.811 119.800 0.185 0.000 2.079 348 Q HA -0.148 4.177 4.340 -0.024 0.000 0.200 348 Q C 2.083 178.139 176.000 0.093 0.000 0.974 348 Q CA 1.902 57.770 55.803 0.108 0.000 0.840 348 Q CB -0.189 28.581 28.738 0.055 0.000 0.898 348 Q HN 0.346 nan 8.270 nan 0.000 0.430 349 V N 1.089 121.046 119.914 0.072 0.000 2.358 349 V HA -0.227 3.879 4.120 -0.024 0.000 0.246 349 V C 2.419 178.594 176.094 0.135 0.000 1.047 349 V CA 1.725 64.066 62.300 0.068 0.000 1.035 349 V CB -0.977 30.856 31.823 0.018 0.000 0.658 349 V HN 0.528 nan 8.190 nan 0.000 0.452 350 A N 0.009 122.898 122.820 0.115 0.000 1.902 350 A HA -0.088 4.217 4.320 -0.024 0.000 0.217 350 A C 2.407 180.036 177.584 0.075 0.000 1.181 350 A CA 1.990 54.085 52.037 0.097 0.000 0.623 350 A CB -0.740 18.296 19.000 0.059 0.000 0.818 350 A HN 0.558 nan 8.150 nan 0.000 0.443 351 A N -1.511 121.365 122.820 0.094 0.000 1.930 351 A HA -0.069 4.237 4.320 -0.024 0.000 0.217 351 A C 2.113 179.715 177.584 0.030 0.000 1.175 351 A CA 1.645 53.712 52.037 0.049 0.000 0.627 351 A CB -0.754 18.288 19.000 0.070 0.000 0.815 351 A HN 0.721 nan 8.150 nan 0.000 0.443 352 Y N 0.642 120.912 120.300 -0.050 0.000 2.089 352 Y HA -0.175 4.360 4.550 -0.024 0.000 0.282 352 Y C 1.976 177.816 175.900 -0.100 0.000 1.139 352 Y CA 1.867 59.922 58.100 -0.074 0.000 1.123 352 Y CB -0.534 37.883 38.460 -0.071 0.000 0.980 352 Y HN 0.202 nan 8.280 nan 0.000 0.493 353 L N -0.132 121.005 121.223 -0.143 0.000 2.042 353 L HA -0.278 4.047 4.340 -0.024 0.000 0.210 353 L C 2.776 179.478 176.870 -0.279 0.000 1.076 353 L CA 1.289 55.973 54.840 -0.260 0.000 0.749 353 L CB -1.119 40.900 42.059 -0.067 0.000 0.893 353 L HN 0.388 nan 8.230 nan 0.000 0.432 354 A N -0.039 122.661 122.820 -0.199 0.000 1.877 354 A HA -0.300 4.005 4.320 -0.024 0.000 0.216 354 A C 1.979 179.279 177.584 -0.474 0.000 1.186 354 A CA 2.231 54.086 52.037 -0.303 0.000 0.620 354 A CB -0.676 18.154 19.000 -0.284 0.000 0.822 354 A HN 0.438 nan 8.150 nan 0.000 0.443 355 D N -0.796 119.384 120.400 -0.367 0.000 2.097 355 D HA -0.140 4.485 4.640 -0.024 0.000 0.195 355 D C 1.956 178.060 176.300 -0.327 0.000 0.989 355 D CA 1.460 55.262 54.000 -0.330 0.000 0.827 355 D CB -0.048 40.617 40.800 -0.226 0.000 0.966 355 D HN 0.369 nan 8.370 nan 0.000 0.456 356 E N 0.098 120.046 120.200 -0.420 0.000 2.072 356 E HA -0.104 4.231 4.350 -0.024 0.000 0.191 356 E C 2.483 178.894 176.600 -0.315 0.000 0.985 356 E CA 0.505 56.665 56.400 -0.401 0.000 0.801 356 E CB -0.284 29.053 29.700 -0.606 0.000 0.750 356 E HN 0.491 nan 8.360 nan 0.000 0.452 357 I N 1.157 121.512 120.570 -0.357 0.000 2.361 357 I HA -0.218 3.938 4.170 -0.024 0.000 0.251 357 I C 2.393 178.491 176.117 -0.032 0.000 1.133 357 I CA 0.849 61.933 61.300 -0.359 0.000 1.413 357 I CB -0.342 37.319 38.000 -0.564 0.000 1.073 357 I HN -0.023 nan 8.210 nan 0.000 0.424 358 A N 1.044 123.866 122.820 0.004 0.000 2.019 358 A HA -0.210 4.096 4.320 -0.024 0.000 0.219 358 A C 2.225 179.829 177.584 0.032 0.000 1.164 358 A CA 1.508 53.626 52.037 0.134 0.000 0.644 358 A CB -0.398 18.508 19.000 -0.156 0.000 0.805 358 A HN 0.379 nan 8.150 nan 0.000 0.449 359 K N -0.417 119.954 120.400 -0.048 0.000 2.366 359 K HA 0.145 4.450 4.320 -0.024 0.000 0.198 359 K C 1.162 177.746 176.600 -0.028 0.000 1.044 359 K CA 0.648 56.905 56.287 -0.051 0.000 0.973 359 K CB -0.140 32.316 32.500 -0.072 0.000 0.767 359 K HN 0.485 nan 8.250 nan 0.000 0.475 360 L N -0.259 120.969 121.223 0.008 0.000 2.567 360 L HA 0.167 4.492 4.340 -0.024 0.000 0.225 360 L C 0.947 177.828 176.870 0.019 0.000 1.119 360 L CA -0.258 54.625 54.840 0.071 0.000 0.871 360 L CB 0.271 42.436 42.059 0.176 0.000 1.036 360 L HN 0.142 nan 8.230 nan 0.000 0.459 361 G N -0.375 108.269 108.800 -0.259 0.000 2.441 361 G HA2 0.275 4.220 3.960 -0.024 0.000 0.294 361 G HA3 0.275 4.220 3.960 -0.024 0.000 0.294 361 G C -2.951 171.454 174.900 -0.825 0.000 1.393 361 G CA -0.485 44.239 45.100 -0.625 0.000 0.796 361 G HN -0.309 nan 8.290 nan 0.000 0.494 362 P HA 0.279 nan 4.420 nan 0.000 0.244 362 P C -1.313 175.844 177.300 -0.239 0.000 1.769 362 P CA 0.038 62.942 63.100 -0.326 0.000 1.102 362 P CB -0.480 31.105 31.700 -0.191 0.000 1.937 363 Y N -0.136 120.190 120.300 0.044 0.000 2.420 363 Y HA 0.503 5.038 4.550 -0.024 0.000 0.334 363 Y C 0.936 176.838 175.900 0.003 0.000 1.094 363 Y CA -1.420 56.670 58.100 -0.017 0.000 1.126 363 Y CB 1.412 39.732 38.460 -0.234 0.000 1.217 363 Y HN 0.153 nan 8.280 nan 0.000 0.462 364 E N 2.509 122.789 120.200 0.132 0.000 2.155 364 E HA 0.301 4.636 4.350 -0.024 0.000 0.264 364 E C -1.802 174.837 176.600 0.065 0.000 0.886 364 E CA -0.656 55.827 56.400 0.138 0.000 0.752 364 E CB 0.640 30.395 29.700 0.092 0.000 1.133 364 E HN 0.453 nan 8.360 nan 0.000 0.414 365 F N 4.114 124.139 119.950 0.125 0.000 2.396 365 F HA 0.295 4.807 4.527 -0.025 0.000 0.343 365 F C 1.560 177.415 175.800 0.093 0.000 1.104 365 F CA -0.319 57.754 58.000 0.121 0.000 1.161 365 F CB 0.874 39.911 39.000 0.061 0.000 1.146 365 F HN 0.500 nan 8.300 nan 0.000 0.522 366 I N 0.839 121.541 120.570 0.220 0.000 3.339 366 I HA 0.055 4.210 4.170 -0.024 0.000 0.285 366 I C 0.156 176.366 176.117 0.154 0.000 1.201 366 I CA 0.674 62.067 61.300 0.154 0.000 1.434 366 I CB 0.596 38.653 38.000 0.095 0.000 1.152 366 I HN 0.483 nan 8.210 nan 0.000 0.443 367 C N 0.703 120.115 119.300 0.188 0.000 2.608 367 C HA 0.455 4.901 4.460 -0.024 0.000 0.325 367 C C 0.847 175.949 174.990 0.186 0.000 1.147 367 C CA -0.270 58.830 59.018 0.136 0.000 1.359 367 C CB 0.820 28.609 27.740 0.082 0.000 1.912 367 C HN 0.468 nan 8.230 nan 0.000 0.466 368 T N 0.407 115.024 114.554 0.106 0.000 3.296 368 T HA 0.426 4.762 4.350 -0.024 0.000 0.285 368 T C 1.064 175.789 174.700 0.042 0.000 1.014 368 T CA 0.691 62.821 62.100 0.049 0.000 0.920 368 T CB 0.001 68.828 68.868 -0.068 0.000 1.143 368 T HN 2.258 nan 8.240 nan 0.000 0.522 369 G N 2.191 111.038 108.800 0.077 0.000 2.198 369 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.257 369 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.257 369 G C -0.043 174.991 174.900 0.224 0.000 1.042 369 G CA -0.420 44.771 45.100 0.152 0.000 0.791 369 G HN 0.689 nan 8.290 nan 0.000 0.502 370 R N 0.358 120.915 120.500 0.095 0.000 2.234 370 R HA 0.286 4.611 4.340 -0.024 0.000 0.324 370 R C -0.899 175.352 176.300 -0.081 0.000 1.054 370 R CA -1.427 54.675 56.100 0.002 0.000 0.912 370 R CB 1.315 31.612 30.300 -0.005 0.000 1.030 370 R HN 0.121 nan 8.270 nan 0.000 0.455 371 P HA -0.191 nan 4.420 nan 0.000 0.221 371 P C 0.128 177.364 177.300 -0.106 0.000 1.145 371 P CA 1.299 64.054 63.100 -0.575 0.000 0.795 371 P CB 0.275 31.440 31.700 -0.893 0.000 0.775 372 D N -0.589 119.796 120.400 -0.024 0.000 2.348 372 D HA -0.088 4.538 4.640 -0.024 0.000 0.211 372 D C 1.463 177.921 176.300 0.264 0.000 0.998 372 D CA 0.649 54.723 54.000 0.122 0.000 0.873 372 D CB -0.553 40.285 40.800 0.063 0.000 0.925 372 D HN 0.277 nan 8.370 nan 0.000 0.524 373 E N -0.389 119.888 120.200 0.129 0.000 2.372 373 E HA 0.389 4.724 4.350 -0.024 0.000 0.201 373 E C 1.078 177.528 176.600 -0.250 0.000 0.938 373 E CA 0.350 56.821 56.400 0.117 0.000 0.944 373 E CB 1.010 30.738 29.700 0.047 0.000 0.937 373 E HN 0.301 nan 8.360 nan 0.000 0.495 374 G N 1.385 109.841 108.800 -0.573 0.000 2.474 374 G HA2 0.299 4.244 3.960 -0.024 0.000 0.234 374 G HA3 0.299 4.244 3.960 -0.024 0.000 0.234 374 G C -1.127 173.231 174.900 -0.902 0.000 1.204 374 G CA -0.603 43.669 45.100 -1.379 0.000 0.939 374 G HN 0.108 nan 8.290 nan 0.000 0.491 375 I N -1.149 119.031 120.570 -0.649 0.000 3.110 375 I HA 0.650 4.805 4.170 -0.024 0.000 0.314 375 I C -2.434 173.496 176.117 -0.312 0.000 1.020 375 I CA -2.413 58.634 61.300 -0.421 0.000 1.169 375 I CB 1.796 39.580 38.000 -0.361 0.000 1.437 375 I HN 0.080 nan 8.210 nan 0.000 0.595 376 P HA 0.289 nan 4.420 nan 0.000 0.256 376 P C -1.033 176.175 177.300 -0.153 0.000 1.688 376 P CA 0.203 62.983 63.100 -0.534 0.000 1.162 376 P CB 0.080 31.360 31.700 -0.700 0.000 1.870 377 A N 1.836 124.613 122.820 -0.071 0.000 2.594 377 A HA 0.716 5.022 4.320 -0.024 0.000 0.291 377 A C -1.301 176.310 177.584 0.046 0.000 1.105 377 A CA -0.601 51.426 52.037 -0.016 0.000 0.694 377 A CB 1.496 20.478 19.000 -0.030 0.000 1.291 377 A HN 0.079 nan 8.150 nan 0.000 0.410 378 V N 0.114 120.077 119.914 0.081 0.000 2.444 378 V HA 0.564 4.669 4.120 -0.024 0.000 0.294 378 V C -0.729 175.487 176.094 0.203 0.000 1.022 378 V CA -0.501 61.907 62.300 0.181 0.000 0.850 378 V CB 1.038 32.977 31.823 0.192 0.000 0.992 378 V HN 1.113 nan 8.190 nan 0.000 0.426 379 C N 7.842 127.282 119.300 0.234 0.000 2.481 379 C HA 0.936 5.381 4.460 -0.024 0.000 0.324 379 C C -0.880 174.173 174.990 0.105 0.000 1.170 379 C CA -0.676 58.400 59.018 0.096 0.000 1.361 379 C CB 0.160 27.932 27.740 0.053 0.000 1.977 379 C HN 0.863 nan 8.230 nan 0.000 0.459 380 F N 3.816 123.573 119.950 -0.322 0.000 2.685 380 F HA 0.859 5.371 4.527 -0.025 0.000 0.315 380 F C -1.007 174.558 175.800 -0.391 0.000 1.126 380 F CA -1.028 56.676 58.000 -0.494 0.000 0.950 380 F CB 1.037 39.377 39.000 -1.101 0.000 1.360 380 F HN 0.658 nan 8.300 nan 0.000 0.469 381 K N 1.009 121.293 120.400 -0.192 0.000 2.466 381 K HA 0.727 5.033 4.320 -0.024 0.000 0.260 381 K C -1.727 174.899 176.600 0.043 0.000 1.011 381 K CA -1.017 55.160 56.287 -0.183 0.000 0.871 381 K CB 2.359 34.772 32.500 -0.145 0.000 1.404 381 K HN 0.825 nan 8.250 nan 0.000 0.450 382 L N 2.102 123.350 121.223 0.042 0.000 2.426 382 L HA 0.210 4.535 4.340 -0.024 0.000 0.271 382 L C 0.172 177.073 176.870 0.053 0.000 1.169 382 L CA -0.521 54.395 54.840 0.127 0.000 0.836 382 L CB 0.527 42.607 42.059 0.036 0.000 1.112 382 L HN 0.581 nan 8.230 nan 0.000 0.465 383 K N 2.131 122.563 120.400 0.053 0.000 2.484 383 K HA 0.006 4.311 4.320 -0.024 0.000 0.280 383 K C -0.614 175.985 176.600 -0.002 0.000 1.013 383 K CA -0.506 55.795 56.287 0.024 0.000 1.029 383 K CB 0.183 32.691 32.500 0.013 0.000 0.902 383 K HN 0.417 nan 8.250 nan 0.000 0.481 384 D N 1.942 122.342 120.400 -0.001 0.000 2.662 384 D HA -0.053 4.573 4.640 -0.024 0.000 0.233 384 D C 1.383 177.674 176.300 -0.015 0.000 1.129 384 D CA 1.622 55.616 54.000 -0.010 0.000 0.851 384 D CB 0.452 41.249 40.800 -0.005 0.000 1.152 384 D HN 0.820 nan 8.370 nan 0.000 0.507 385 G N 2.663 111.450 108.800 -0.022 0.000 2.454 385 G HA2 -0.275 3.670 3.960 -0.024 0.000 0.225 385 G HA3 -0.275 3.670 3.960 -0.024 0.000 0.225 385 G C 0.280 175.158 174.900 -0.037 0.000 1.138 385 G CA -0.232 44.853 45.100 -0.025 0.000 0.667 385 G HN 0.527 nan 8.290 nan 0.000 0.512 386 E N 1.847 122.021 120.200 -0.043 0.000 2.452 386 E HA 0.336 4.671 4.350 -0.024 0.000 0.261 386 E C -0.731 175.816 176.600 -0.089 0.000 0.987 386 E CA 0.513 56.875 56.400 -0.063 0.000 0.926 386 E CB 1.214 30.872 29.700 -0.069 0.000 0.934 386 E HN 0.412 nan 8.360 nan 0.000 0.452 387 D N 3.559 123.897 120.400 -0.103 0.000 2.420 387 D HA 0.175 4.800 4.640 -0.024 0.000 0.255 387 D C -1.756 174.441 176.300 -0.173 0.000 1.185 387 D CA -1.784 52.136 54.000 -0.133 0.000 0.904 387 D CB 0.970 41.719 40.800 -0.085 0.000 1.102 387 D HN 0.105 nan 8.370 nan 0.000 0.534 388 P HA 0.221 nan 4.420 nan 0.000 0.245 388 P C 0.709 177.867 177.300 -0.237 0.000 1.212 388 P CA 0.351 63.256 63.100 -0.325 0.000 0.774 388 P CB 0.410 31.775 31.700 -0.559 0.000 0.999 389 G N -0.014 108.658 108.800 -0.212 0.000 2.140 389 G HA2 -0.151 3.794 3.960 -0.024 0.000 0.211 389 G HA3 -0.151 3.794 3.960 -0.024 0.000 0.211 389 G C -0.289 174.674 174.900 0.105 0.000 1.013 389 G CA -0.076 45.011 45.100 -0.020 0.000 0.705 389 G HN 0.584 nan 8.290 nan 0.000 0.508 390 Y N -2.709 117.619 120.300 0.047 0.000 2.765 390 Y HA 0.693 5.229 4.550 -0.024 0.000 0.350 390 Y C -0.276 175.654 175.900 0.050 0.000 1.196 390 Y CA -0.876 57.256 58.100 0.054 0.000 1.119 390 Y CB 0.210 38.706 38.460 0.059 0.000 1.368 390 Y HN 0.863 nan 8.280 nan 0.000 0.463 391 T N -0.874 113.855 114.554 0.291 0.000 2.949 391 T HA 0.520 4.856 4.350 -0.024 0.000 0.287 391 T C 0.518 175.345 174.700 0.211 0.000 1.034 391 T CA -0.982 61.217 62.100 0.165 0.000 1.018 391 T CB 1.433 70.390 68.868 0.149 0.000 1.135 391 T HN 0.856 nan 8.240 nan 0.000 0.532 392 L N -0.275 120.932 121.223 -0.027 0.000 2.275 392 L HA -0.010 4.315 4.340 -0.024 0.000 0.215 392 L C 2.156 178.947 176.870 -0.132 0.000 1.119 392 L CA 1.033 55.792 54.840 -0.135 0.000 0.790 392 L CB -0.688 41.145 42.059 -0.377 0.000 0.919 392 L HN 0.676 nan 8.230 nan 0.000 0.443 393 Y N 0.375 120.674 120.300 -0.002 0.000 2.163 393 Y HA -0.231 4.304 4.550 -0.025 0.000 0.288 393 Y C 2.515 178.416 175.900 0.001 0.000 1.136 393 Y CA 0.959 59.057 58.100 -0.003 0.000 1.147 393 Y CB -0.571 37.895 38.460 0.010 0.000 0.987 393 Y HN 0.227 nan 8.280 nan 0.000 0.509 394 D N -0.227 120.288 120.400 0.192 0.000 2.117 394 D HA -0.160 4.466 4.640 -0.024 0.000 0.197 394 D C 2.238 178.545 176.300 0.012 0.000 0.987 394 D CA 1.091 55.158 54.000 0.110 0.000 0.829 394 D CB -0.518 40.370 40.800 0.146 0.000 0.961 394 D HN 0.244 nan 8.370 nan 0.000 0.460 395 L N 0.972 122.166 121.223 -0.047 0.000 2.046 395 L HA -0.144 4.181 4.340 -0.024 0.000 0.208 395 L C 2.383 179.166 176.870 -0.145 0.000 1.077 395 L CA 1.587 56.306 54.840 -0.201 0.000 0.747 395 L CB -0.864 41.017 42.059 -0.297 0.000 0.896 395 L HN -0.090 nan 8.230 nan 0.000 0.432 396 S N -0.950 114.709 115.700 -0.069 0.000 2.370 396 S HA -0.295 4.161 4.470 -0.024 0.000 0.226 396 S C 2.091 176.691 174.600 0.001 0.000 1.033 396 S CA 1.729 59.915 58.200 -0.024 0.000 1.011 396 S CB -0.437 62.781 63.200 0.031 0.000 0.852 396 S HN 0.657 nan 8.310 nan 0.000 0.457 397 E N -0.094 120.113 120.200 0.011 0.000 2.106 397 E HA -0.139 4.196 4.350 -0.024 0.000 0.192 397 E C 2.294 178.876 176.600 -0.030 0.000 0.984 397 E CA 0.739 57.142 56.400 0.004 0.000 0.806 397 E CB -0.026 29.683 29.700 0.015 0.000 0.750 397 E HN 0.296 nan 8.360 nan 0.000 0.458 398 R N 0.341 120.802 120.500 -0.065 0.000 2.096 398 R HA -0.085 4.241 4.340 -0.024 0.000 0.235 398 R C 2.476 178.739 176.300 -0.061 0.000 1.127 398 R CA 0.759 56.794 56.100 -0.108 0.000 0.968 398 R CB -0.824 29.387 30.300 -0.148 0.000 0.861 398 R HN 0.333 nan 8.270 nan 0.000 0.440 399 L N 0.119 121.324 121.223 -0.030 0.000 2.093 399 L HA -0.057 4.268 4.340 -0.024 0.000 0.208 399 L C 2.714 179.682 176.870 0.163 0.000 1.085 399 L CA 1.066 55.954 54.840 0.081 0.000 0.755 399 L CB -0.376 41.705 42.059 0.036 0.000 0.904 399 L HN 0.124 nan 8.230 nan 0.000 0.435 400 R N 0.523 121.072 120.500 0.081 0.000 2.193 400 R HA -0.138 4.187 4.340 -0.024 0.000 0.229 400 R C 2.131 178.440 176.300 0.015 0.000 1.110 400 R CA 0.884 57.020 56.100 0.061 0.000 0.988 400 R CB -0.131 30.189 30.300 0.032 0.000 0.871 400 R HN 0.373 nan 8.270 nan 0.000 0.458 401 L N 0.021 121.241 121.223 -0.005 0.000 2.362 401 L HA -0.080 4.246 4.340 -0.024 0.000 0.219 401 L C 1.827 178.675 176.870 -0.038 0.000 1.134 401 L CA 0.830 55.645 54.840 -0.041 0.000 0.807 401 L CB -0.076 41.932 42.059 -0.085 0.000 0.927 401 L HN 0.051 nan 8.230 nan 0.000 0.447 402 R N -0.216 120.285 120.500 0.001 0.000 2.427 402 R HA 0.212 4.538 4.340 -0.024 0.000 0.262 402 R C 1.147 177.297 176.300 -0.250 0.000 0.943 402 R CA 0.686 56.758 56.100 -0.047 0.000 1.081 402 R CB 0.663 31.039 30.300 0.126 0.000 1.166 402 R HN 0.361 nan 8.270 nan 0.000 0.534 403 G N 0.518 109.216 108.800 -0.169 0.000 2.176 403 G HA2 -0.248 3.697 3.960 -0.024 0.000 0.253 403 G HA3 -0.248 3.697 3.960 -0.024 0.000 0.253 403 G C -0.277 174.497 174.900 -0.210 0.000 0.979 403 G CA -0.063 44.903 45.100 -0.223 0.000 0.641 403 G HN 0.317 nan 8.290 nan 0.000 0.530 404 W N 1.138 122.421 121.300 -0.029 0.000 2.272 404 W HA 0.634 5.280 4.660 -0.023 0.000 0.318 404 W C 0.788 177.277 176.519 -0.051 0.000 1.255 404 W CA -0.598 56.715 57.345 -0.052 0.000 1.200 404 W CB 0.696 30.122 29.460 -0.056 0.000 1.170 404 W HN 0.064 nan 8.180 nan 0.000 0.549 405 Q N 2.390 122.311 119.800 0.202 0.000 2.425 405 Q HA 0.368 4.693 4.340 -0.024 0.000 0.254 405 Q C -1.025 175.015 176.000 0.068 0.000 1.032 405 Q CA -0.530 55.332 55.803 0.098 0.000 0.798 405 Q CB 1.592 30.360 28.738 0.049 0.000 1.210 405 Q HN 0.254 nan 8.270 nan 0.000 0.491 406 V N 5.369 125.318 119.914 0.059 0.000 2.325 406 V HA 0.312 4.417 4.120 -0.024 0.000 0.280 406 V C -2.016 174.098 176.094 0.034 0.000 1.016 406 V CA -1.749 60.560 62.300 0.015 0.000 0.818 406 V CB 1.214 33.030 31.823 -0.011 0.000 1.019 406 V HN 0.615 nan 8.190 nan 0.000 0.434 407 P HA 0.382 nan 4.420 nan 0.000 0.271 407 P C -0.703 176.686 177.300 0.149 0.000 1.216 407 P CA 0.001 63.200 63.100 0.166 0.000 0.776 407 P CB 1.643 33.480 31.700 0.229 0.000 0.881 408 A N 3.892 126.812 122.820 0.166 0.000 2.356 408 A HA 0.844 5.149 4.320 -0.024 0.000 0.310 408 A C -0.829 176.855 177.584 0.167 0.000 1.075 408 A CA -0.532 51.451 52.037 -0.091 0.000 0.746 408 A CB 0.659 19.540 19.000 -0.198 0.000 1.221 408 A HN 0.565 nan 8.150 nan 0.000 0.443 409 F N -0.724 119.185 119.950 -0.067 0.000 2.741 409 F HA 0.727 5.239 4.527 -0.025 0.000 0.311 409 F C -0.093 175.716 175.800 0.016 0.000 1.149 409 F CA -0.539 57.509 58.000 0.081 0.000 0.930 409 F CB 0.912 39.974 39.000 0.103 0.000 1.312 409 F HN 0.540 nan 8.300 nan 0.000 0.450 410 T N 0.666 115.387 114.554 0.278 0.000 2.889 410 T HA 0.656 4.992 4.350 -0.024 0.000 0.291 410 T C -0.046 174.775 174.700 0.201 0.000 0.995 410 T CA -0.678 61.502 62.100 0.134 0.000 1.092 410 T CB 1.091 70.041 68.868 0.136 0.000 0.954 410 T HN 0.756 nan 8.240 nan 0.000 0.506 411 L N 1.631 122.901 121.223 0.078 0.000 2.482 411 L HA 0.594 4.919 4.340 -0.024 0.000 0.242 411 L C 1.433 178.301 176.870 -0.003 0.000 1.210 411 L CA -0.548 54.332 54.840 0.066 0.000 0.819 411 L CB 0.122 42.190 42.059 0.016 0.000 1.203 411 L HN 0.976 nan 8.230 nan 0.000 0.495 412 G N -1.839 106.909 108.800 -0.087 0.000 2.828 412 G HA2 0.540 4.485 3.960 -0.024 0.000 0.244 412 G HA3 0.540 4.485 3.960 -0.024 0.000 0.244 412 G C 0.230 175.090 174.900 -0.066 0.000 1.365 412 G CA -0.124 44.919 45.100 -0.095 0.000 1.041 412 G HN 0.958 nan 8.290 nan 0.000 0.560 413 G N -0.099 108.667 108.800 -0.057 0.000 2.629 413 G HA2 -0.329 3.617 3.960 -0.024 0.000 0.313 413 G HA3 -0.329 3.617 3.960 -0.024 0.000 0.313 413 G C 0.839 175.720 174.900 -0.032 0.000 1.217 413 G CA 0.921 45.997 45.100 -0.041 0.000 0.994 413 G HN 0.726 nan 8.290 nan 0.000 0.549 414 E N 1.378 121.557 120.200 -0.035 0.000 2.437 414 E HA 0.464 4.799 4.350 -0.024 0.000 0.189 414 E C 1.482 178.065 176.600 -0.028 0.000 1.054 414 E CA 0.432 56.814 56.400 -0.030 0.000 0.874 414 E CB 0.280 29.959 29.700 -0.034 0.000 1.011 414 E HN 0.733 nan 8.360 nan 0.000 0.474 415 A N 0.810 123.613 122.820 -0.029 0.000 2.701 415 A HA 0.067 4.372 4.320 -0.024 0.000 0.297 415 A C 1.602 179.175 177.584 -0.018 0.000 1.197 415 A CA -0.304 51.718 52.037 -0.024 0.000 0.963 415 A CB -0.431 18.553 19.000 -0.026 0.000 1.175 415 A HN 0.206 nan 8.150 nan 0.000 0.531 416 T N -3.074 111.472 114.554 -0.012 0.000 3.051 416 T HA -0.086 4.249 4.350 -0.024 0.000 0.269 416 T C 0.703 175.408 174.700 0.008 0.000 1.127 416 T CA 1.485 63.586 62.100 0.001 0.000 1.107 416 T CB -0.196 68.674 68.868 0.003 0.000 0.898 416 T HN 0.288 nan 8.240 nan 0.000 0.517 417 D N 0.686 121.085 120.400 -0.002 0.000 2.340 417 D HA 0.254 4.880 4.640 -0.024 0.000 0.220 417 D C 0.353 176.643 176.300 -0.017 0.000 1.039 417 D CA 0.107 54.106 54.000 -0.001 0.000 0.866 417 D CB 0.228 41.025 40.800 -0.004 0.000 0.913 417 D HN 0.492 nan 8.370 nan 0.000 0.523 418 I N 1.555 122.107 120.570 -0.030 0.000 2.315 418 I HA 0.106 4.261 4.170 -0.024 0.000 0.291 418 I C -0.157 175.895 176.117 -0.108 0.000 1.006 418 I CA -0.519 60.743 61.300 -0.064 0.000 1.265 418 I CB 1.889 39.854 38.000 -0.059 0.000 1.387 418 I HN -0.398 nan 8.210 nan 0.000 0.475 419 V N 7.537 127.349 119.914 -0.170 0.000 2.394 419 V HA 0.424 4.529 4.120 -0.024 0.000 0.282 419 V C 0.098 175.935 176.094 -0.428 0.000 1.031 419 V CA -0.555 61.564 62.300 -0.301 0.000 0.881 419 V CB 1.725 33.324 31.823 -0.373 0.000 0.982 419 V HN 0.554 nan 8.190 nan 0.000 0.451 420 V N 2.959 122.506 119.914 -0.612 0.000 2.960 420 V HA 0.773 4.879 4.120 -0.024 0.000 0.315 420 V C -0.581 174.969 176.094 -0.906 0.000 1.087 420 V CA -0.953 60.912 62.300 -0.725 0.000 0.982 420 V CB 2.113 33.553 31.823 -0.637 0.000 1.039 420 V HN 0.874 nan 8.190 nan 0.000 0.437 421 M N 3.176 122.228 119.600 -0.913 0.000 2.393 421 M HA 0.674 5.139 4.480 -0.024 0.000 0.316 421 M C -0.817 175.160 176.300 -0.537 0.000 1.087 421 M CA -0.657 54.188 55.300 -0.759 0.000 0.937 421 M CB 1.780 33.798 32.600 -0.970 0.000 1.668 421 M HN 0.974 nan 8.290 nan 0.000 0.438 422 R N 5.186 125.561 120.500 -0.207 0.000 2.575 422 R HA 0.673 4.998 4.340 -0.024 0.000 0.293 422 R C -2.083 174.202 176.300 -0.024 0.000 0.983 422 R CA -0.498 55.578 56.100 -0.040 0.000 0.887 422 R CB 1.498 31.878 30.300 0.133 0.000 1.184 422 R HN 0.848 nan 8.270 nan 0.000 0.445 423 I N 4.600 125.159 120.570 -0.019 0.000 2.406 423 I HA 0.304 4.460 4.170 -0.024 0.000 0.290 423 I C -0.428 175.619 176.117 -0.116 0.000 0.999 423 I CA -1.029 60.229 61.300 -0.070 0.000 1.124 423 I CB 1.992 39.979 38.000 -0.021 0.000 1.289 423 I HN 0.514 nan 8.210 nan 0.000 0.441 424 M N 6.787 126.256 119.600 -0.218 0.000 2.157 424 M HA 0.344 4.810 4.480 -0.024 0.000 0.354 424 M C -1.048 175.138 176.300 -0.190 0.000 1.170 424 M CA -0.185 54.969 55.300 -0.243 0.000 1.060 424 M CB 0.682 33.033 32.600 -0.415 0.000 1.615 424 M HN 0.579 nan 8.290 nan 0.000 0.460 425 C N 6.348 125.631 119.300 -0.028 0.000 2.170 425 C HA 0.537 4.983 4.460 -0.024 0.000 0.339 425 C C 0.473 175.561 174.990 0.163 0.000 1.056 425 C CA -0.860 58.237 59.018 0.131 0.000 1.535 425 C CB -1.191 26.669 27.740 0.201 0.000 1.785 425 C HN 0.837 nan 8.230 nan 0.000 0.440 426 R N 0.800 121.361 120.500 0.102 0.000 2.549 426 R HA 0.481 4.807 4.340 -0.024 0.000 0.259 426 R C 0.528 176.922 176.300 0.157 0.000 1.095 426 R CA -0.815 55.337 56.100 0.086 0.000 1.148 426 R CB 0.793 31.062 30.300 -0.052 0.000 1.181 426 R HN 0.594 nan 8.270 nan 0.000 0.571 427 R N 0.193 120.766 120.500 0.122 0.000 2.522 427 R HA 0.015 4.340 4.340 -0.024 0.000 0.284 427 R C 0.343 176.709 176.300 0.109 0.000 1.032 427 R CA 1.496 57.664 56.100 0.113 0.000 1.049 427 R CB 0.045 30.417 30.300 0.119 0.000 0.956 427 R HN 0.899 nan 8.270 nan 0.000 0.422 428 G N 3.476 112.288 108.800 0.021 0.000 2.176 428 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.232 428 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.232 428 G C -0.329 174.703 174.900 0.219 0.000 0.986 428 G CA 0.025 45.097 45.100 -0.046 0.000 0.643 428 G HN 0.576 nan 8.290 nan 0.000 0.522 429 F N 3.967 123.977 119.950 0.101 0.000 2.366 429 F HA 0.473 4.984 4.527 -0.026 0.000 0.328 429 F C 0.800 176.684 175.800 0.141 0.000 1.180 429 F CA -1.818 56.310 58.000 0.213 0.000 1.232 429 F CB -0.002 39.067 39.000 0.115 0.000 1.513 429 F HN 0.314 nan 8.300 nan 0.000 0.540 430 E N 2.048 122.261 120.200 0.020 0.000 2.409 430 E HA -0.059 4.276 4.350 -0.024 0.000 0.257 430 E C 1.255 177.721 176.600 -0.223 0.000 1.150 430 E CA -0.335 56.002 56.400 -0.105 0.000 0.942 430 E CB 0.622 30.264 29.700 -0.097 0.000 0.979 430 E HN 0.559 nan 8.360 nan 0.000 0.447 431 M N 1.308 120.785 119.600 -0.205 0.000 2.089 431 M HA -0.258 4.208 4.480 -0.024 0.000 0.257 431 M C 1.548 177.721 176.300 -0.213 0.000 1.071 431 M CA 2.637 57.780 55.300 -0.260 0.000 1.096 431 M CB -0.822 31.620 32.600 -0.263 0.000 1.330 431 M HN 0.783 nan 8.290 nan 0.000 0.403 432 D N -1.172 119.154 120.400 -0.124 0.000 2.123 432 D HA -0.209 4.416 4.640 -0.024 0.000 0.196 432 D C 1.779 178.118 176.300 0.066 0.000 0.992 432 D CA 1.315 55.289 54.000 -0.043 0.000 0.833 432 D CB -0.243 40.538 40.800 -0.031 0.000 0.954 432 D HN 0.396 nan 8.370 nan 0.000 0.455 433 F N 1.094 120.956 119.950 -0.147 0.000 2.134 433 F HA 0.021 4.535 4.527 -0.021 0.000 0.299 433 F C 2.224 177.952 175.800 -0.119 0.000 1.097 433 F CA 1.266 59.237 58.000 -0.049 0.000 1.264 433 F CB -0.979 38.008 39.000 -0.022 0.000 1.001 433 F HN 0.039 nan 8.300 nan 0.000 0.479 434 A N -0.667 121.847 122.820 -0.510 0.000 2.067 434 A HA -0.164 4.141 4.320 -0.024 0.000 0.219 434 A C 2.033 179.534 177.584 -0.137 0.000 1.158 434 A CA 1.530 53.193 52.037 -0.623 0.000 0.661 434 A CB -0.677 17.849 19.000 -0.791 0.000 0.801 434 A HN 0.351 nan 8.150 nan 0.000 0.452 435 E N 0.363 120.546 120.200 -0.028 0.000 2.150 435 E HA -0.071 4.264 4.350 -0.024 0.000 0.193 435 E C 1.746 178.400 176.600 0.090 0.000 0.985 435 E CA 0.903 57.353 56.400 0.084 0.000 0.814 435 E CB -0.397 29.336 29.700 0.055 0.000 0.752 435 E HN 0.625 nan 8.360 nan 0.000 0.466 436 L N -0.152 121.155 121.223 0.140 0.000 2.093 436 L HA -0.114 4.212 4.340 -0.024 0.000 0.208 436 L C 2.377 179.365 176.870 0.197 0.000 1.085 436 L CA 0.732 55.716 54.840 0.239 0.000 0.755 436 L CB -0.478 41.836 42.059 0.424 0.000 0.904 436 L HN 0.245 nan 8.230 nan 0.000 0.435 437 L N -0.078 121.121 121.223 -0.039 0.000 2.046 437 L HA -0.199 4.126 4.340 -0.024 0.000 0.208 437 L C 2.309 179.065 176.870 -0.191 0.000 1.077 437 L CA 1.546 56.089 54.840 -0.495 0.000 0.747 437 L CB -0.480 41.052 42.059 -0.878 0.000 0.896 437 L HN 0.102 nan 8.230 nan 0.000 0.432 438 L N -0.222 120.948 121.223 -0.088 0.000 2.083 438 L HA -0.202 4.123 4.340 -0.024 0.000 0.209 438 L C 2.385 179.279 176.870 0.039 0.000 1.083 438 L CA 1.791 56.602 54.840 -0.047 0.000 0.752 438 L CB -0.678 41.346 42.059 -0.058 0.000 0.899 438 L HN 0.411 nan 8.230 nan 0.000 0.433 439 E N -0.734 119.504 120.200 0.065 0.000 2.110 439 E HA -0.211 4.124 4.350 -0.024 0.000 0.193 439 E C 1.621 178.287 176.600 0.109 0.000 0.988 439 E CA 1.301 57.756 56.400 0.092 0.000 0.804 439 E CB -0.019 29.746 29.700 0.108 0.000 0.745 439 E HN 0.558 nan 8.360 nan 0.000 0.458 440 D N -0.503 119.970 120.400 0.121 0.000 2.234 440 D HA -0.129 4.496 4.640 -0.024 0.000 0.205 440 D C 1.538 177.883 176.300 0.076 0.000 0.962 440 D CA 0.612 54.687 54.000 0.124 0.000 0.855 440 D CB -0.187 40.748 40.800 0.225 0.000 0.951 440 D HN 0.190 nan 8.370 nan 0.000 0.500 441 Y N 1.996 122.259 120.300 -0.062 0.000 2.181 441 Y HA -0.157 4.379 4.550 -0.025 0.000 0.288 441 Y C 2.017 177.898 175.900 -0.032 0.000 1.146 441 Y CA 1.515 59.574 58.100 -0.069 0.000 1.164 441 Y CB 0.107 38.510 38.460 -0.094 0.000 0.982 441 Y HN -0.173 nan 8.280 nan 0.000 0.515 442 K N -0.419 120.130 120.400 0.247 0.000 2.057 442 K HA -0.124 4.182 4.320 -0.024 0.000 0.206 442 K C 2.331 178.986 176.600 0.093 0.000 1.050 442 K CA 1.084 57.473 56.287 0.170 0.000 0.935 442 K CB -0.357 32.215 32.500 0.119 0.000 0.715 442 K HN 0.354 nan 8.250 nan 0.000 0.439 443 A N 1.046 123.911 122.820 0.076 0.000 1.902 443 A HA -0.144 4.162 4.320 -0.024 0.000 0.217 443 A C 2.199 179.811 177.584 0.046 0.000 1.181 443 A CA 1.782 53.858 52.037 0.066 0.000 0.623 443 A CB -0.495 18.542 19.000 0.062 0.000 0.818 443 A HN 0.164 nan 8.150 nan 0.000 0.443 444 S N -0.069 115.616 115.700 -0.025 0.000 2.382 444 S HA -0.074 4.381 4.470 -0.024 0.000 0.228 444 S C 1.815 176.363 174.600 -0.087 0.000 1.027 444 S CA 1.355 59.503 58.200 -0.088 0.000 0.991 444 S CB -0.426 62.646 63.200 -0.213 0.000 0.823 444 S HN 0.514 nan 8.310 nan 0.000 0.469 445 L N 1.311 122.461 121.223 -0.122 0.000 2.046 445 L HA -0.108 4.217 4.340 -0.024 0.000 0.208 445 L C 2.595 179.475 176.870 0.017 0.000 1.077 445 L CA 1.317 56.087 54.840 -0.117 0.000 0.747 445 L CB -0.481 41.568 42.059 -0.016 0.000 0.896 445 L HN 0.290 nan 8.230 nan 0.000 0.432 446 K N -0.432 120.007 120.400 0.065 0.000 2.147 446 K HA -0.254 4.052 4.320 -0.024 0.000 0.205 446 K C 2.240 178.916 176.600 0.127 0.000 1.049 446 K CA 1.501 57.843 56.287 0.092 0.000 0.936 446 K CB -0.165 32.391 32.500 0.094 0.000 0.722 446 K HN 0.187 nan 8.250 nan 0.000 0.446 447 Y N 1.067 121.382 120.300 0.024 0.000 2.263 447 Y HA -0.070 4.466 4.550 -0.024 0.000 0.292 447 Y C 1.706 177.664 175.900 0.097 0.000 1.130 447 Y CA 1.173 59.303 58.100 0.050 0.000 1.179 447 Y CB 0.065 38.490 38.460 -0.058 0.000 0.998 447 Y HN -0.026 nan 8.280 nan 0.000 0.532 448 L N -0.288 121.042 121.223 0.180 0.000 2.201 448 L HA -0.185 4.140 4.340 -0.024 0.000 0.212 448 L C 2.564 179.507 176.870 0.123 0.000 1.105 448 L CA 1.476 56.397 54.840 0.135 0.000 0.775 448 L CB -0.606 41.471 42.059 0.030 0.000 0.913 448 L HN 0.340 nan 8.230 nan 0.000 0.440 449 S N -1.947 113.812 115.700 0.099 0.000 2.446 449 S HA -0.093 4.362 4.470 -0.024 0.000 0.225 449 S C 1.424 176.033 174.600 0.015 0.000 1.016 449 S CA 0.589 58.837 58.200 0.080 0.000 0.943 449 S CB -0.151 63.096 63.200 0.079 0.000 0.786 449 S HN 0.344 nan 8.310 nan 0.000 0.508 450 D N 1.044 121.440 120.400 -0.008 0.000 2.355 450 D HA 0.076 4.701 4.640 -0.024 0.000 0.218 450 D C -0.314 175.760 176.300 -0.377 0.000 1.004 450 D CA 0.704 54.623 54.000 -0.136 0.000 0.880 450 D CB 0.005 40.741 40.800 -0.107 0.000 0.911 450 D HN 0.567 nan 8.370 nan 0.000 0.528 451 H N -1.190 117.744 119.070 -0.227 0.000 2.439 451 H HA 0.222 4.763 4.556 -0.024 0.000 0.228 451 H C -1.833 173.459 175.328 -0.060 0.000 1.423 451 H CA -1.393 54.542 56.048 -0.188 0.000 1.386 451 H CB 1.207 30.771 29.762 -0.330 0.000 1.641 451 H HN -0.111 nan 8.280 nan 0.000 0.508 452 P HA -0.234 nan 4.420 nan 0.000 0.216 452 P C 1.485 178.823 177.300 0.063 0.000 1.150 452 P CA 1.315 64.444 63.100 0.048 0.000 0.843 452 P CB 0.442 32.149 31.700 0.012 0.000 0.787 453 K N -0.374 120.058 120.400 0.054 0.000 2.574 453 K HA -0.041 4.264 4.320 -0.024 0.000 0.193 453 K C 1.578 178.226 176.600 0.080 0.000 1.035 453 K CA 0.369 56.690 56.287 0.057 0.000 0.982 453 K CB -0.509 32.017 32.500 0.045 0.000 0.795 453 K HN 0.159 nan 8.250 nan 0.000 0.491 454 L N 0.514 121.802 121.223 0.109 0.000 2.240 454 L HA -0.038 4.288 4.340 -0.024 0.000 0.211 454 L C 1.202 178.142 176.870 0.116 0.000 1.106 454 L CA 0.208 55.121 54.840 0.120 0.000 0.793 454 L CB -0.169 41.984 42.059 0.156 0.000 0.927 454 L HN 0.333 nan 8.230 nan 0.000 0.446 455 Q N 0.714 120.586 119.800 0.120 0.000 2.310 455 Q HA 0.288 4.613 4.340 -0.024 0.000 0.315 455 Q C 0.274 176.330 176.000 0.093 0.000 1.081 455 Q CA 0.949 56.824 55.803 0.120 0.000 0.981 455 Q CB 0.391 29.186 28.738 0.094 0.000 1.184 455 Q HN 0.291 nan 8.270 nan 0.000 0.389 456 G N 0.000 108.863 108.800 0.105 0.000 5.446 456 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 456 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 456 G CA 0.000 45.152 45.100 0.087 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925